Title t= 249500.00000 step= 124750000 233251 3CYS CAY 1 6.372 10.707 5.616 0.2737 -0.6891 0.4656 3CYS HY1 2 6.393 10.657 5.714 -2.2647 1.5062 2.2820 3CYS HY2 3 6.309 10.797 5.629 2.6041 1.6876 -3.0023 3CYS HY3 4 6.461 10.761 5.577 -0.7437 0.7585 0.0828 3CYS CY 5 6.306 10.618 5.526 -0.1862 0.4121 -0.1125 3CYS OY 6 6.343 10.600 5.414 -0.2671 -0.0615 -0.3147 3CYS N 7 6.199 10.554 5.570 -0.1881 0.6162 0.2049 3CYS HN 8 6.197 10.559 5.670 -1.7827 1.4420 0.1657 3CYS CA 9 6.117 10.472 5.485 0.5596 1.1506 0.4114 3CYS HA 10 6.043 10.435 5.555 1.5164 -0.6195 0.5416 3CYS CB 11 6.025 10.550 5.388 -0.4438 -0.1478 0.7718 3CYS HB1 12 6.107 10.608 5.341 -0.2432 -0.1814 1.0787 3CYS HB2 13 5.959 10.619 5.444 -0.9799 -0.5477 0.6366 3CYS SG 14 5.927 10.452 5.266 0.4348 0.1146 0.0851 3CYS HG1 15 5.964 10.512 5.154 2.5045 -1.6377 -0.2270 3CYS C 16 6.170 10.334 5.439 -0.4498 -0.2992 0.3514 3CYS O 17 6.219 10.314 5.326 0.3757 -0.5087 -0.0460 4THR N 18 6.165 10.231 5.528 0.0699 -0.4274 0.3498 4THR HN 19 6.121 10.251 5.615 -1.1094 -2.8173 0.3669 4THR CA 20 6.225 10.098 5.506 0.5995 0.7127 -0.1165 4THR HA 21 6.329 10.108 5.479 -0.5687 4.5182 -4.3899 4THR CB 22 6.211 10.009 5.629 -0.2267 -0.5153 0.7159 4THR HB 23 6.112 9.961 5.644 -0.2240 -0.7631 -0.0222 4THR OG1 24 6.238 10.089 5.743 0.2870 0.6053 -0.3096 4THR HG1 25 6.163 10.147 5.754 0.4237 0.7900 -0.3396 4THR CG2 26 6.321 9.911 5.621 -0.6324 0.5655 -0.1964 4THR HG21 27 6.299 9.833 5.698 1.0299 -1.6447 -1.8356 4THR HG22 28 6.420 9.959 5.635 -1.5112 2.3011 0.3516 4THR HG23 29 6.325 9.859 5.523 2.7525 -0.1824 0.2353 4THR C 30 6.154 10.023 5.393 -0.0048 -0.4434 0.3323 4THR O 31 6.217 9.964 5.306 0.5206 0.4810 -0.1293 5LEU N 32 6.023 10.021 5.385 0.2936 0.0102 -0.5858 5LEU HN 33 5.965 10.047 5.462 2.8188 1.0439 1.0863 5LEU CA 34 5.947 9.978 5.271 -0.7133 0.5865 -0.0507 5LEU HA 35 6.012 9.912 5.215 1.9648 2.3415 0.7863 5LEU CB 36 5.838 9.884 5.329 0.6125 -0.7773 -1.1347 5LEU HB1 37 5.769 9.944 5.393 0.0644 -0.4679 -1.9920 5LEU HB2 38 5.880 9.809 5.399 -2.1267 -0.4259 1.0545 5LEU CG 39 5.758 9.804 5.231 -0.0155 -0.2437 0.0663 5LEU HG 40 5.720 9.871 5.151 0.7138 1.1991 0.8692 5LEU CD1 41 5.839 9.694 5.170 -0.6750 0.7788 -0.3703 5LEU HD11 42 5.773 9.643 5.096 -0.6524 -1.4174 1.0214 5LEU HD12 43 5.861 9.624 5.254 1.5415 -0.8492 -2.1769 5LEU HD13 44 5.936 9.731 5.131 0.7292 0.9920 3.0071 5LEU CD2 45 5.632 9.737 5.286 0.4496 0.0799 0.2262 5LEU HD21 46 5.655 9.671 5.372 2.6952 2.1790 1.3477 5LEU HD22 47 5.574 9.678 5.212 -2.3542 1.2536 1.3455 5LEU HD23 48 5.572 9.823 5.323 1.2689 0.4030 0.8271 5LEU C 49 5.912 10.094 5.184 0.3165 -0.4640 0.3004 5LEU O 50 5.816 10.169 5.204 0.1250 0.3121 -0.2375 6SER N 51 5.986 10.098 5.072 0.2858 -0.1583 0.8222 6SER HN 52 6.065 10.040 5.057 0.7235 0.9175 -1.4449 6SER CA 53 5.973 10.202 4.970 -0.3170 0.0908 0.3595 6SER HA 54 5.958 10.294 5.024 0.6044 1.1814 -1.1442 6SER CB 55 6.100 10.225 4.891 0.5192 -0.3985 -0.4630 6SER HB1 56 6.136 10.136 4.835 0.0123 0.4346 -2.1861 6SER HB2 57 6.181 10.257 4.960 -0.6126 -1.2185 1.3106 6SER OG 58 6.092 10.331 4.797 0.4660 0.4743 0.2996 6SER HG1 59 6.044 10.302 4.720 -0.8203 -0.8903 1.5604 6SER C 60 5.841 10.186 4.894 -1.1726 -0.2601 -0.2658 6SER O 61 5.781 10.081 4.897 -0.2857 0.9461 -0.1761 7ALA N 62 5.787 10.293 4.833 0.2056 0.3709 -0.2046 7ALA HN 63 5.833 10.381 4.821 -2.1861 2.0710 1.8235 7ALA CA 64 5.652 10.285 4.778 -0.4250 -0.4479 0.2293 7ALA HA 65 5.582 10.269 4.859 0.8802 0.7734 1.6518 7ALA CB 66 5.613 10.418 4.711 -0.3472 -0.4823 -0.1159 7ALA HB1 67 5.519 10.415 4.652 0.6537 -1.1353 -1.7392 7ALA HB2 68 5.690 10.431 4.633 -1.9036 -0.8234 -1.7828 7ALA HB3 69 5.614 10.502 4.784 -1.3180 1.5379 -2.2979 7ALA C 70 5.626 10.172 4.673 0.7186 0.2090 0.3809 7ALA O 71 5.530 10.102 4.675 0.3516 0.3559 -0.0484 8GLU N 72 5.718 10.154 4.577 0.4458 -0.5248 0.3568 8GLU HN 73 5.794 10.217 4.567 -0.6253 0.7110 -0.2355 8GLU CA 74 5.713 10.046 4.477 0.0693 -0.0581 0.3631 8GLU HA 75 5.622 10.055 4.420 0.3213 1.0931 0.1218 8GLU CB 76 5.833 10.048 4.378 -0.3656 0.2328 0.4449 8GLU HB1 77 5.920 10.070 4.445 -0.2162 0.1895 0.2654 8GLU HB2 78 5.820 10.137 4.313 -1.6015 -0.2623 -0.0146 8GLU CG 79 5.865 9.924 4.293 0.0097 0.4855 0.1412 8GLU HG1 80 5.770 9.875 4.263 0.8530 -1.4525 0.4735 8GLU HG2 81 5.916 9.851 4.359 -1.1451 -1.2551 -0.8158 8GLU CD 82 5.960 9.957 4.178 -0.7390 0.1118 -0.0949 8GLU OE1 83 5.912 9.936 4.063 0.5356 0.5258 -0.9096 8GLU OE2 84 6.083 9.987 4.202 -0.1332 0.2257 -0.2655 8GLU C 85 5.716 9.903 4.538 0.4671 -0.4389 -0.0151 8GLU O 86 5.647 9.818 4.485 -0.2872 0.0950 0.1610 9ASP N 87 5.795 9.890 4.650 -0.1861 -0.0264 0.6485 9ASP HN 88 5.855 9.962 4.686 -1.9929 1.2891 1.1656 9ASP CA 89 5.803 9.773 4.727 -0.8824 0.3707 0.1894 9ASP HA 90 5.804 9.696 4.651 -0.8083 2.3237 -1.8935 9ASP CB 91 5.931 9.771 4.813 -0.2702 -0.0046 0.0329 9ASP HB1 92 5.935 9.667 4.853 1.5461 0.1386 0.2863 9ASP HB2 93 5.925 9.842 4.898 -0.5623 -2.7452 2.4639 9ASP CG 94 6.062 9.785 4.728 -0.7996 -0.3468 0.1078 9ASP OD1 95 6.169 9.800 4.799 -0.2124 -0.6028 0.0029 9ASP OD2 96 6.066 9.776 4.600 -0.1515 0.2475 -0.2964 9ASP C 97 5.675 9.753 4.802 -0.7871 0.0601 0.3294 9ASP O 98 5.615 9.642 4.805 -0.3085 -0.0608 -0.2532 10LYS N 99 5.617 9.859 4.865 0.0825 0.2373 0.0836 10LYS HN 100 5.676 9.939 4.870 2.7981 -1.4195 -2.5290 10LYS CA 101 5.482 9.858 4.927 -0.5431 -0.8207 -0.2829 10LYS HA 102 5.495 9.783 5.004 1.5388 -0.7706 -0.5295 10LYS CB 103 5.439 9.991 4.987 0.0080 -0.3420 -0.1173 10LYS HB1 104 5.451 10.069 4.910 2.1656 -0.2244 0.2732 10LYS HB2 105 5.510 10.019 5.069 0.3076 -1.2472 -0.0576 10LYS CG 106 5.301 9.998 5.063 0.6701 0.0920 0.0632 10LYS HG1 107 5.216 10.001 4.992 1.7034 0.8968 -1.1774 10LYS HG2 108 5.303 10.100 5.106 0.7946 0.5034 -0.9083 10LYS CD 109 5.285 9.890 5.171 0.6626 -0.3355 0.2353 10LYS HD1 110 5.371 9.886 5.241 1.1286 2.2710 -0.0948 10LYS HD2 111 5.271 9.790 5.125 -0.7473 -0.4259 0.8150 10LYS CE 112 5.163 9.902 5.252 -0.2543 -0.3835 -0.4567 10LYS HE1 113 5.076 9.934 5.190 0.2705 1.2508 -0.3990 10LYS HE2 114 5.176 9.984 5.327 -2.1937 -0.1889 -0.2829 10LYS NZ 115 5.115 9.787 5.322 -0.3730 -0.1656 -0.0619 10LYS HZ1 116 5.060 9.803 5.408 0.6253 0.8213 0.4137 10LYS HZ2 117 5.200 9.736 5.355 0.9093 2.1448 0.4215 10LYS HZ3 118 5.056 9.716 5.273 -2.0839 0.2540 1.3099 10LYS C 119 5.369 9.806 4.839 -0.5337 0.2444 -0.3078 10LYS O 120 5.292 9.723 4.878 0.0391 -0.4373 0.3810 11ALA N 121 5.356 9.860 4.715 -0.0139 -0.5138 0.1089 11ALA HN 122 5.419 9.932 4.687 -0.5774 0.0337 0.2191 11ALA CA 123 5.262 9.819 4.613 -0.4285 0.3149 -0.8718 11ALA HA 124 5.165 9.834 4.659 -1.1301 -1.2075 -1.7766 11ALA CB 125 5.267 9.910 4.494 -0.1337 0.7014 0.0287 11ALA HB1 126 5.241 10.008 4.537 1.1103 0.1360 2.2098 11ALA HB2 127 5.186 9.878 4.424 0.9485 -1.0951 -0.4676 11ALA HB3 128 5.359 9.909 4.431 1.4525 0.0813 2.2246 11ALA C 129 5.273 9.677 4.569 -0.3156 0.0490 -0.2075 11ALA O 130 5.172 9.607 4.550 -0.1817 0.2053 0.1853 12ALA N 131 5.404 9.628 4.555 0.5318 0.6283 0.2719 12ALA HN 132 5.479 9.693 4.566 2.1350 -1.2006 0.6039 12ALA CA 133 5.436 9.486 4.539 -0.3864 0.1663 -0.0016 12ALA HA 134 5.372 9.446 4.462 -2.7350 -1.3764 2.5500 12ALA CB 135 5.583 9.464 4.488 0.0832 -0.7385 0.2413 12ALA HB1 136 5.602 9.355 4.478 -0.5537 -0.9269 0.9811 12ALA HB2 137 5.648 9.504 4.569 -1.2797 1.0668 0.5033 12ALA HB3 138 5.622 9.507 4.394 -1.1555 -1.2437 -0.5274 12ALA C 139 5.385 9.404 4.662 -0.0877 -0.2872 -0.1154 12ALA O 140 5.326 9.298 4.646 0.5880 0.3712 -0.8642 13VAL N 141 5.399 9.457 4.787 -0.2330 0.0992 0.2268 13VAL HN 142 5.460 9.532 4.812 -1.2047 0.3456 2.0348 13VAL CA 143 5.348 9.389 4.901 0.5258 -0.8644 -0.6802 13VAL HA 144 5.389 9.289 4.890 2.0462 -0.2924 -0.5016 13VAL CB 145 5.406 9.442 5.035 0.6871 0.4439 -0.4208 13VAL HB 146 5.405 9.553 5.042 0.9061 0.4096 0.2396 13VAL CG1 147 5.316 9.386 5.148 -0.4457 0.6398 0.6075 13VAL HG11 148 5.307 9.276 5.132 -0.4272 1.0397 -2.7410 13VAL HG12 149 5.214 9.429 5.143 -0.0684 1.4158 -2.8721 13VAL HG13 150 5.361 9.413 5.247 2.8874 0.1509 -0.6355 13VAL CG2 151 5.546 9.387 5.037 -0.7226 0.4973 -0.0734 13VAL HG21 152 5.540 9.277 5.023 2.0870 0.0851 1.1606 13VAL HG22 153 5.597 9.404 5.134 -3.3914 0.5121 1.3945 13VAL HG23 154 5.612 9.425 4.955 -2.2615 0.8833 -1.1727 13VAL C 155 5.200 9.383 4.898 0.0697 0.1261 0.0994 13VAL O 156 5.146 9.271 4.927 -0.4007 -0.8431 0.9740 14GLU N 157 5.123 9.489 4.873 0.5569 -0.7671 -0.1542 14GLU HN 158 5.166 9.578 4.860 0.3562 -0.2898 2.0581 14GLU CA 159 4.982 9.490 4.857 -0.2236 0.0607 -0.4007 14GLU HA 160 4.938 9.441 4.943 1.7512 -2.2476 -0.6054 14GLU CB 161 4.922 9.630 4.839 0.3705 -0.4940 0.3519 14GLU HB1 162 4.817 9.603 4.813 0.5281 -0.7745 -0.0070 14GLU HB2 163 4.951 9.684 4.747 -2.8046 0.5052 -0.1904 14GLU CG 164 4.938 9.715 4.966 -0.4127 0.1669 0.2796 14GLU HG1 165 4.880 9.810 4.961 0.0913 0.4521 -0.1258 14GLU HG2 166 5.043 9.744 4.988 -0.5444 3.6488 -2.8069 14GLU CD 167 4.893 9.640 5.084 0.5297 0.6332 -0.0118 14GLU OE1 168 4.770 9.593 5.086 -0.2866 0.2503 0.1991 14GLU OE2 169 4.968 9.613 5.177 -0.5313 -0.8439 0.2437 14GLU C 170 4.936 9.400 4.741 0.0761 -0.3866 -0.1830 14GLU O 171 4.832 9.333 4.764 0.0256 0.3397 0.0057 15ARG N 172 5.003 9.392 4.625 0.0434 0.3813 -0.0104 15ARG HN 173 5.081 9.452 4.609 1.6338 -1.5451 0.1888 15ARG CA 174 4.972 9.294 4.524 -0.1330 0.9679 -0.4967 15ARG HA 175 4.867 9.305 4.499 0.1858 -0.6267 -2.8750 15ARG CB 176 5.059 9.338 4.406 -0.4846 0.7663 -0.2584 15ARG HB1 177 5.165 9.347 4.437 -0.8268 0.1955 1.1097 15ARG HB2 178 5.038 9.443 4.373 1.5381 0.2535 -3.7189 15ARG CG 179 5.068 9.249 4.278 0.2261 0.3276 -0.1148 15ARG HG1 180 5.126 9.158 4.306 0.1919 -0.2006 -1.6633 15ARG HG2 181 5.123 9.300 4.196 0.6692 0.5746 0.3311 15ARG CD 182 4.937 9.203 4.217 -0.1440 0.0488 -0.0096 15ARG HD1 183 4.874 9.158 4.296 2.4376 -2.8972 0.5676 15ARG HD2 184 4.942 9.141 4.124 -1.4604 -0.9499 0.5445 15ARG NE 185 4.868 9.335 4.172 0.1027 -0.7742 -0.4832 15ARG HE 186 4.925 9.407 4.133 -1.0574 0.1521 -0.5238 15ARG CZ 187 4.741 9.371 4.199 0.7516 0.1148 0.7462 15ARG NH1 188 4.660 9.298 4.276 0.4428 -0.1769 0.1390 15ARG HH11 189 4.572 9.340 4.297 1.1718 0.3748 2.3870 15ARG HH12 190 4.672 9.200 4.288 0.0528 -0.1500 0.7789 15ARG NH2 191 4.694 9.481 4.146 0.2770 0.0743 0.4908 15ARG HH21 192 4.749 9.546 4.093 -0.8795 0.3625 -0.3971 15ARG HH22 193 4.598 9.498 4.171 -0.3449 2.0829 -2.7439 15ARG C 194 4.993 9.142 4.560 -0.6344 -0.5155 0.5221 15ARG O 195 4.903 9.057 4.533 -0.3039 -0.0436 0.0495 16SER N 196 5.107 9.116 4.626 1.3908 -0.0479 -0.2080 16SER HN 197 5.172 9.191 4.637 -1.1607 2.0621 1.8459 16SER CA 198 5.141 8.983 4.668 0.2551 -0.6841 -0.6005 16SER HA 199 5.130 8.922 4.579 -1.1970 0.7701 -1.4677 16SER CB 200 5.273 8.981 4.738 0.2794 0.7316 0.6915 16SER HB1 201 5.280 9.032 4.836 -0.0579 0.1391 1.0295 16SER HB2 202 5.346 9.030 4.670 -0.4686 0.4365 -0.3428 16SER OG 203 5.316 8.845 4.767 -0.1464 -0.4922 0.5305 16SER HG1 204 5.275 8.824 4.852 -0.6140 -0.0419 0.4240 16SER C 205 5.033 8.937 4.771 -0.5101 0.2606 -0.1999 16SER O 206 4.981 8.828 4.754 0.4847 0.2781 -0.3258 17LYS N 207 5.003 9.025 4.872 0.0267 -0.1609 -0.1940 17LYS HN 208 5.050 9.113 4.880 1.8145 -1.2025 2.0803 17LYS CA 209 4.883 9.007 4.958 -0.6084 0.3182 -0.3172 17LYS HA 210 4.898 8.915 5.013 0.8601 0.0849 -1.0695 17LYS CB 211 4.869 9.116 5.064 0.0696 -1.0696 -0.1589 17LYS HB1 212 4.767 9.118 5.108 0.0709 0.7419 -0.1627 17LYS HB2 213 4.871 9.207 5.001 -2.7853 -0.2821 0.7595 17LYS CG 214 4.977 9.127 5.177 -0.1576 -0.3569 -0.0135 17LYS HG1 215 5.073 9.119 5.122 0.2531 1.0221 0.4617 17LYS HG2 216 4.993 9.035 5.238 -0.5099 -0.5546 -0.2202 17LYS CD 217 4.968 9.262 5.247 -0.6623 0.3009 -0.2288 17LYS HD1 218 4.997 9.344 5.178 1.9831 -0.4355 -0.1014 17LYS HD2 219 5.055 9.272 5.316 0.4256 0.0983 -1.5198 17LYS CE 220 4.835 9.300 5.320 -0.9990 -0.2008 0.4210 17LYS HE1 221 4.828 9.233 5.408 0.2157 -1.6228 -0.5090 17LYS HE2 222 4.750 9.291 5.250 0.4929 1.3090 -1.7288 17LYS NZ 223 4.837 9.443 5.374 -0.1344 -0.2495 -0.0362 17LYS HZ1 224 4.866 9.505 5.296 -0.2675 1.3811 1.1694 17LYS HZ2 225 4.904 9.438 5.453 -0.6356 -1.5370 0.3363 17LYS HZ3 226 4.744 9.476 5.404 -0.2616 -0.5487 -0.1003 17LYS C 227 4.744 8.991 4.896 -0.2098 0.1558 0.8629 17LYS O 228 4.660 8.913 4.944 -0.2859 0.1778 -0.5231 18MET N 229 4.716 9.066 4.792 -0.5817 -0.7677 -0.1401 18MET HN 230 4.774 9.144 4.771 -0.5809 -1.1042 -1.4632 18MET CA 231 4.602 9.056 4.700 0.3319 -0.3620 -0.4953 18MET HA 232 4.517 9.068 4.765 0.9486 -0.4444 0.3490 18MET CB 233 4.589 9.177 4.602 -0.4006 0.0867 0.3280 18MET HB1 234 4.527 9.149 4.514 0.6732 -0.6435 -0.2187 18MET HB2 235 4.690 9.191 4.559 -0.8874 0.4319 -0.7160 18MET CG 236 4.536 9.303 4.672 0.1882 0.3068 0.0951 18MET HG1 237 4.604 9.339 4.753 -0.0153 -0.9190 0.8315 18MET HG2 238 4.440 9.277 4.722 0.0677 3.8622 2.1038 18MET SD 239 4.486 9.448 4.573 0.0956 -0.1403 -0.3041 18MET CE 240 4.646 9.527 4.528 0.4737 0.1760 -0.2053 18MET HE1 241 4.711 9.547 4.616 2.0011 0.8401 -1.4204 18MET HE2 242 4.620 9.626 4.485 -4.1307 -1.1399 -0.9524 18MET HE3 243 4.704 9.474 4.449 1.0975 1.6086 -0.7595 18MET C 244 4.591 8.923 4.635 -0.4660 -0.1760 0.1364 18MET O 245 4.490 8.857 4.637 0.6233 0.2568 0.6185 19ILE N 246 4.710 8.876 4.583 -0.0855 0.1935 -0.1176 19ILE HN 247 4.793 8.931 4.587 -0.5616 1.0764 -1.5581 19ILE CA 248 4.713 8.741 4.524 -0.4783 0.3915 0.4630 19ILE HA 249 4.634 8.742 4.451 0.5655 -0.9323 -0.7362 19ILE CB 250 4.849 8.727 4.456 -0.2146 0.1047 -0.3831 19ILE HB 251 4.921 8.777 4.524 -0.6785 -1.0185 0.9731 19ILE CG2 252 4.901 8.581 4.425 0.3130 -0.0088 -0.4316 19ILE HG21 253 4.817 8.525 4.379 -1.7740 0.9889 1.9415 19ILE HG22 254 4.919 8.538 4.526 -2.6610 -1.4034 -0.3825 19ILE HG23 255 4.988 8.581 4.356 -0.9051 0.6948 -2.0426 19ILE CG1 256 4.841 8.818 4.325 0.2323 -0.0778 -0.5642 19ILE HG11 257 4.796 8.918 4.344 0.8284 0.1715 -0.4112 19ILE HG12 258 4.767 8.765 4.263 0.1673 -2.3544 1.3330 19ILE CD 259 4.973 8.834 4.241 -0.5411 0.2786 0.6696 19ILE HD1 260 4.982 8.750 4.170 -1.6158 0.6137 0.1133 19ILE HD2 261 5.058 8.838 4.313 0.3801 -0.2503 -0.3611 19ILE HD3 262 4.987 8.936 4.198 -1.4408 0.5744 1.0612 19ILE C 263 4.684 8.629 4.616 -0.6515 -0.0019 0.4341 19ILE O 264 4.610 8.536 4.584 0.4389 -0.6602 -0.1313 20ASP N 265 4.728 8.645 4.736 -0.2078 0.5626 -0.4813 20ASP HN 266 4.797 8.714 4.756 -1.5471 1.1207 2.6759 20ASP CA 267 4.693 8.560 4.847 0.1680 -0.1971 -0.1750 20ASP HA 268 4.713 8.459 4.816 -0.7609 -0.3151 -0.4163 20ASP CB 269 4.777 8.599 4.975 -0.2010 -0.6548 0.1902 20ASP HB1 270 4.741 8.536 5.060 2.0223 0.0762 1.7663 20ASP HB2 271 4.782 8.706 5.002 -0.6224 -1.0854 2.1558 20ASP CG 272 4.916 8.546 4.953 -0.3521 0.6934 0.2802 20ASP OD1 273 5.013 8.607 4.998 -0.2311 -0.2528 -0.0247 20ASP OD2 274 4.931 8.430 4.897 -0.3458 -0.0427 0.0867 20ASP C 275 4.543 8.563 4.883 0.1496 -0.3287 -0.0999 20ASP O 276 4.488 8.465 4.929 0.9616 -0.1568 0.2001 21ARG N 277 4.479 8.678 4.868 0.2486 0.0239 0.4067 21ARG HN 278 4.536 8.760 4.864 -2.2523 2.0293 2.4871 21ARG CA 279 4.334 8.690 4.892 0.1785 1.0924 -0.0099 21ARG HA 280 4.308 8.640 4.984 -0.5892 0.9565 -0.2865 21ARG CB 281 4.276 8.833 4.898 -0.5015 0.6327 -0.2260 21ARG HB1 282 4.166 8.832 4.891 -0.5414 1.5300 0.1009 21ARG HB2 283 4.318 8.877 4.805 1.2254 -1.0141 -0.2945 21ARG CG 284 4.315 8.930 5.018 0.0631 0.5712 0.2753 21ARG HG1 285 4.264 9.026 4.994 0.1659 0.2458 -1.4206 21ARG HG2 286 4.425 8.948 5.014 0.2449 -0.5019 0.1523 21ARG CD 287 4.273 8.895 5.160 -0.1872 -0.8697 0.3236 21ARG HD1 288 4.172 8.849 5.161 0.4487 -2.3320 0.2443 21ARG HD2 289 4.272 8.988 5.221 2.5179 0.8130 -1.9953 21ARG NE 290 4.377 8.800 5.213 0.1963 0.1552 0.8084 21ARG HE 291 4.349 8.711 5.249 0.2987 -0.4431 -0.5457 21ARG CZ 292 4.484 8.837 5.284 -0.1372 -1.3197 -0.2987 21ARG NH1 293 4.533 8.959 5.279 -0.3814 -0.6040 -0.8424 21ARG HH11 294 4.496 9.038 5.230 0.7871 4.3115 4.9698 21ARG HH12 295 4.572 8.989 5.366 -0.4654 -0.1740 -0.9507 21ARG NH2 296 4.537 8.755 5.374 0.7206 -0.5607 -0.0300 21ARG HH21 297 4.523 8.656 5.364 1.9412 -0.8004 0.5135 21ARG HH22 298 4.616 8.782 5.429 -1.2785 1.2935 2.1507 21ARG C 299 4.275 8.607 4.780 -0.1804 0.9667 0.2998 21ARG O 300 4.189 8.526 4.811 -0.0955 -0.0069 0.7153 22ASN N 301 4.323 8.615 4.653 0.5796 0.4381 0.2273 22ASN HN 302 4.388 8.686 4.628 -0.4571 1.5248 0.5545 22ASN CA 303 4.273 8.530 4.540 0.2576 0.1204 -0.4244 22ASN HA 304 4.166 8.535 4.528 0.5030 -0.0179 -3.8303 22ASN CB 305 4.323 8.590 4.406 -0.4642 -0.3292 0.0472 22ASN HB1 306 4.267 8.541 4.324 -1.4703 1.3345 -0.3087 22ASN HB2 307 4.430 8.573 4.385 -0.4009 2.1088 -2.1161 22ASN CG 308 4.311 8.747 4.393 0.5553 -0.0425 -0.7069 22ASN OD1 309 4.394 8.808 4.324 0.1340 0.0669 -0.6430 22ASN ND2 310 4.206 8.808 4.453 -0.0610 0.0608 0.8265 22ASN HD21 311 4.189 8.904 4.435 -2.6908 -0.1430 1.8140 22ASN HD22 312 4.134 8.755 4.498 -1.0695 0.2911 -0.4557 22ASN C 313 4.305 8.374 4.533 0.1667 -0.2123 0.4378 22ASN O 314 4.229 8.296 4.479 -0.0209 0.2232 -0.0621 23LEU N 315 4.417 8.339 4.599 -0.3568 0.2243 -0.4787 23LEU HN 316 4.483 8.410 4.620 -1.4019 1.2544 -0.5458 23LEU CA 317 4.448 8.201 4.597 0.4116 0.4822 -0.1300 23LEU HA 318 4.423 8.157 4.502 4.7588 -0.4459 -1.0621 23LEU CB 319 4.611 8.177 4.609 0.8703 0.0541 0.9909 23LEU HB1 320 4.628 8.069 4.626 -0.9383 -0.6265 -0.9385 23LEU HB2 321 4.647 8.232 4.698 -0.1288 0.5877 1.0860 23LEU CG 322 4.691 8.227 4.482 0.6066 0.1141 -0.5452 23LEU HG 323 4.661 8.330 4.455 -2.5354 -0.5302 0.1051 23LEU CD1 324 4.851 8.226 4.505 0.1248 0.3152 -0.0437 23LEU HD11 325 4.874 8.288 4.593 1.8316 1.4674 -1.2513 23LEU HD12 326 4.907 8.258 4.415 0.1154 -1.8613 -0.9083 23LEU HD13 327 4.876 8.124 4.543 0.2388 0.9227 1.5671 23LEU CD2 328 4.649 8.139 4.367 0.1048 0.0600 0.1033 23LEU HD21 329 4.708 8.177 4.282 0.5380 1.0586 0.8287 23LEU HD22 330 4.542 8.147 4.339 0.5675 -1.3524 -2.4111 23LEU HD23 331 4.674 8.033 4.388 1.3935 0.2059 -0.6100 23LEU C 332 4.380 8.130 4.710 0.2116 0.1381 -0.3485 23LEU O 333 4.356 8.013 4.697 0.0986 0.0993 -0.5879 24ARG N 334 4.346 8.194 4.822 -0.1766 -0.2173 0.1428 24ARG HN 335 4.378 8.286 4.841 0.4558 -0.0885 -1.3795 24ARG CA 336 4.251 8.144 4.923 -0.1267 0.4802 -1.1400 24ARG HA 337 4.277 8.042 4.946 -2.1715 0.6157 2.6885 24ARG CB 338 4.254 8.223 5.061 0.0649 -0.1956 0.1495 24ARG HB1 339 4.276 8.329 5.038 -0.1669 -0.7811 -3.3610 24ARG HB2 340 4.344 8.197 5.122 0.2341 1.5322 0.6853 24ARG CG 341 4.130 8.224 5.147 0.5680 -0.3448 -0.0805 24ARG HG1 342 4.039 8.255 5.091 -0.1152 -2.9472 -0.5766 24ARG HG2 343 4.153 8.293 5.230 -0.4587 0.7307 -0.6565 24ARG CD 344 4.102 8.084 5.213 0.2422 -0.5479 -0.2383 24ARG HD1 345 4.187 8.070 5.282 2.2725 -1.8140 -2.8182 24ARG HD2 346 4.102 7.999 5.142 -0.6555 -0.7027 -0.0682 24ARG NE 347 3.968 8.103 5.276 0.5679 -0.1675 0.2433 24ARG HE 348 3.890 8.092 5.215 0.4815 2.5671 -0.2280 24ARG CZ 349 3.933 8.155 5.392 0.4670 -0.5344 0.4770 24ARG NH1 350 4.021 8.182 5.485 0.3029 -0.5586 -0.6579 24ARG HH11 351 4.119 8.166 5.469 0.4610 -0.6111 0.2969 24ARG HH12 352 3.997 8.203 5.579 0.7042 -0.5708 -0.5513 24ARG NH2 353 3.802 8.150 5.423 -0.2933 -0.1189 0.0523 24ARG HH21 354 3.732 8.117 5.360 -0.9047 1.2986 -0.0608 24ARG HH22 355 3.781 8.198 5.508 -3.1731 1.3368 -1.3502 24ARG C 356 4.111 8.122 4.867 -0.5785 0.6889 0.5309 24ARG O 357 4.046 8.022 4.895 0.2110 0.3035 -0.1959 25GLU N 358 4.061 8.215 4.786 0.5939 -0.3719 -0.3515 25GLU HN 359 4.118 8.292 4.761 -1.7027 0.9128 -2.0084 25GLU CA 360 3.933 8.200 4.717 -1.1520 -0.3507 -0.0617 25GLU HA 361 3.853 8.188 4.789 -0.3018 -0.6145 0.8474 25GLU CB 362 3.904 8.324 4.626 -0.1361 -0.6495 -0.3818 25GLU HB1 363 3.990 8.332 4.557 0.3370 -0.9891 0.1607 25GLU HB2 364 3.916 8.411 4.693 0.6516 -1.4641 0.5599 25GLU CG 365 3.764 8.321 4.568 -0.0919 -0.2545 -0.7077 25GLU HG1 366 3.686 8.329 4.647 -1.9475 0.6303 -2.5168 25GLU HG2 367 3.739 8.229 4.510 2.8633 -1.0466 -0.8501 25GLU CD 368 3.744 8.437 4.474 -0.2674 0.0472 0.4931 25GLU OE1 369 3.719 8.416 4.356 0.5297 0.4368 -0.2585 25GLU OE2 370 3.759 8.549 4.524 -0.0571 0.2979 0.1991 25GLU C 371 3.937 8.076 4.623 0.5748 -0.8947 -0.6131 25GLU O 372 3.842 7.998 4.623 0.0595 0.5947 -0.8827 26ASP N 373 4.047 8.066 4.540 -0.0776 -0.2373 0.1458 26ASP HN 374 4.117 8.137 4.533 -0.3915 0.2101 1.3248 26ASP CA 375 4.074 7.941 4.475 -0.6922 0.4546 0.3225 26ASP HA 376 3.991 7.920 4.410 -0.9955 1.6482 0.3039 26ASP CB 377 4.203 7.960 4.380 -0.0465 0.3191 0.0852 26ASP HB1 378 4.257 7.867 4.351 0.0138 -0.1114 1.5084 26ASP HB2 379 4.271 8.015 4.448 0.3612 -0.2314 0.1320 26ASP CG 380 4.162 8.042 4.262 -0.2494 -0.4505 -0.3551 26ASP OD1 381 4.045 8.073 4.228 0.5340 -0.1165 0.0421 26ASP OD2 382 4.257 8.076 4.191 -0.1530 0.0194 -0.4511 26ASP C 383 4.085 7.817 4.555 -0.6307 0.6377 -0.0114 26ASP O 384 4.026 7.717 4.514 -0.2712 -0.2552 0.0107 27GLY N 385 4.158 7.810 4.672 0.0831 0.2864 -0.0613 27GLY HN 386 4.222 7.884 4.693 0.7226 -0.1279 -0.4803 27GLY CA 387 4.166 7.684 4.750 0.3918 -0.1542 0.1192 27GLY HA1 388 4.239 7.704 4.827 0.5946 0.5057 -0.2385 27GLY HA2 389 4.210 7.606 4.688 0.5647 1.1185 -1.4261 27GLY C 390 4.034 7.634 4.811 0.2105 0.2329 -0.8559 27GLY O 391 4.011 7.512 4.824 0.0310 0.1488 -0.4492 28GLU N 392 3.939 7.724 4.838 -1.0570 -0.4115 -0.6816 28GLU HN 393 3.955 7.823 4.837 -0.0594 -0.5307 0.7729 28GLU CA 394 3.807 7.693 4.868 0.1533 0.2486 0.1516 28GLU HA 395 3.805 7.610 4.938 -1.5505 0.9501 0.9784 28GLU CB 396 3.732 7.819 4.934 -0.4300 0.1443 0.8222 28GLU HB1 397 3.627 7.791 4.954 -0.1313 -1.7546 -0.0233 28GLU HB2 398 3.737 7.897 4.855 1.2037 1.8207 2.4721 28GLU CG 399 3.794 7.853 5.069 0.3344 -0.9389 0.0304 28GLU HG1 400 3.899 7.889 5.058 -0.3823 1.5385 0.7616 28GLU HG2 401 3.786 7.760 5.129 2.0464 -1.1311 0.0135 28GLU CD 402 3.723 7.963 5.150 0.1931 -0.4533 0.2113 28GLU OE1 403 3.669 7.942 5.260 -0.0032 -0.0416 0.2496 28GLU OE2 404 3.734 8.078 5.105 0.3955 0.3384 -0.0152 28GLU C 405 3.722 7.641 4.758 -0.3965 -0.1305 0.0357 28GLU O 406 3.649 7.550 4.781 -0.1325 0.1035 -0.3439 29LYS N 407 3.742 7.693 4.636 -0.2915 0.1137 -0.0344 29LYS HN 408 3.789 7.781 4.632 0.9260 -0.2643 2.9267 29LYS CA 409 3.699 7.636 4.513 -0.2069 -0.1877 -0.4638 29LYS HA 410 3.592 7.634 4.522 -0.1137 -1.7416 0.5494 29LYS CB 411 3.717 7.735 4.391 -0.4394 -0.1301 0.1266 29LYS HB1 412 3.698 7.682 4.296 -1.3362 -1.5489 1.0554 29LYS HB2 413 3.822 7.770 4.380 -0.1907 -0.4521 1.2697 29LYS CG 414 3.621 7.851 4.392 1.0430 0.2563 -0.7778 29LYS HG1 415 3.609 7.891 4.495 2.6445 0.7820 -0.7768 29LYS HG2 416 3.518 7.828 4.355 1.1266 0.3734 -1.0877 29LYS CD 417 3.680 7.968 4.313 -0.2690 0.1119 0.4115 29LYS HD1 418 3.771 8.003 4.366 -0.1089 2.5693 -1.3127 29LYS HD2 419 3.602 8.047 4.306 -0.2137 0.1002 -0.4534 29LYS CE 420 3.721 7.950 4.169 0.7058 -0.1182 0.0294 29LYS HE1 421 3.629 7.950 4.107 1.5368 -0.4038 -1.2447 29LYS HE2 422 3.768 7.849 4.158 -0.1681 -0.3844 -1.6670 29LYS NZ 423 3.800 8.057 4.122 0.3578 0.3405 -0.2160 29LYS HZ1 424 3.823 8.059 4.020 2.0350 -0.4439 0.1058 29LYS HZ2 425 3.895 8.051 4.164 0.3375 -1.1058 -0.3254 29LYS HZ3 426 3.755 8.149 4.138 1.6689 0.9711 0.0234 29LYS C 427 3.748 7.497 4.481 0.9305 0.0599 -0.3948 29LYS O 428 3.683 7.417 4.413 -0.4734 -0.7003 -0.0817 30ALA N 429 3.867 7.467 4.526 0.6319 0.2561 -0.2232 30ALA HN 430 3.916 7.537 4.576 0.7083 -0.2011 0.3581 30ALA CA 431 3.948 7.352 4.488 -0.5865 0.1951 -0.5735 30ALA HA 432 3.937 7.334 4.382 1.2689 -0.5084 -0.6951 30ALA CB 433 4.095 7.357 4.522 -0.5286 -0.4245 -0.2526 30ALA HB1 434 4.135 7.447 4.471 -1.3215 -0.1398 -0.3849 30ALA HB2 435 4.143 7.272 4.467 2.5289 0.8986 0.1460 30ALA HB3 436 4.128 7.344 4.627 0.5562 -1.1136 -0.6546 30ALA C 437 3.888 7.235 4.564 -0.3474 0.0881 -0.5974 30ALA O 438 3.863 7.131 4.506 -0.2177 0.4621 -0.0992 31ALA N 439 3.853 7.257 4.697 0.0599 0.1265 -0.5677 31ALA HN 440 3.872 7.345 4.739 -2.4766 -0.1515 1.3975 31ALA CA 441 3.791 7.156 4.779 0.7298 0.1292 -0.4389 31ALA HA 442 3.848 7.065 4.775 -2.1057 -2.2316 4.0463 31ALA CB 443 3.785 7.183 4.933 -0.9751 0.1875 0.3017 31ALA HB1 444 3.798 7.089 4.991 -2.1592 -1.3942 -1.8528 31ALA HB2 445 3.690 7.221 4.976 -0.3489 1.6999 0.3944 31ALA HB3 446 3.873 7.241 4.969 -0.1877 -1.5966 1.4525 31ALA C 447 3.657 7.101 4.724 0.7122 0.3815 0.1933 31ALA O 448 3.638 6.982 4.728 -0.0611 -0.2974 0.2819 32ARG N 449 3.569 7.188 4.671 -0.0383 -0.6015 0.4983 32ARG HN 450 3.586 7.286 4.669 1.9802 -0.9205 -0.8049 32ARG CA 451 3.442 7.147 4.601 0.4763 -0.4815 -0.3503 32ARG HA 452 3.424 7.045 4.634 -0.9837 0.4922 2.1969 32ARG CB 453 3.322 7.238 4.638 -0.1554 0.0504 0.1639 32ARG HB1 454 3.300 7.228 4.747 -0.8839 0.0937 0.0273 32ARG HB2 455 3.225 7.209 4.593 -1.2593 1.9969 1.1524 32ARG CG 456 3.337 7.392 4.602 -0.4940 -0.3700 -0.9773 32ARG HG1 457 3.333 7.409 4.492 0.0588 0.6960 -0.8509 32ARG HG2 458 3.433 7.430 4.643 -0.4508 -0.4581 -0.9971 32ARG CD 459 3.232 7.486 4.649 0.5135 0.3410 0.9203 32ARG HD1 460 3.195 7.482 4.753 -2.1277 -0.7383 0.0354 32ARG HD2 461 3.140 7.453 4.595 0.9712 -0.2470 0.4820 32ARG NE 462 3.251 7.634 4.605 -0.2928 -0.2048 0.1501 32ARG HE 463 3.276 7.638 4.508 -2.6937 -2.3302 -0.6793 32ARG CZ 464 3.302 7.725 4.681 0.1511 -0.0906 0.3298 32ARG NH1 465 3.305 7.721 4.814 -0.2433 0.0671 0.5540 32ARG HH11 466 3.259 7.650 4.867 -0.5466 1.2408 1.9249 32ARG HH12 467 3.346 7.795 4.867 1.2639 -1.9799 2.4376 32ARG NH2 468 3.368 7.823 4.618 -0.3298 0.5389 -0.5633 32ARG HH21 469 3.342 7.840 4.524 1.1076 1.1501 -0.8819 32ARG HH22 470 3.425 7.888 4.668 -0.2893 -0.6111 0.9739 32ARG C 471 3.442 7.126 4.450 0.4386 -0.2381 -0.5205 32ARG O 472 3.333 7.102 4.389 0.2587 0.3589 0.2759 33GLU N 473 3.559 7.130 4.382 -0.1437 -0.6781 -0.2323 33GLU HN 474 3.644 7.172 4.415 -0.1046 1.0704 -2.3198 33GLU CA 475 3.574 7.083 4.245 0.3662 0.8219 0.1492 33GLU HA 476 3.491 7.127 4.193 -0.2055 0.5840 0.8395 33GLU CB 477 3.706 7.130 4.188 -0.6471 0.2816 -0.0576 33GLU HB1 478 3.781 7.073 4.247 -2.0167 0.0001 1.4808 33GLU HB2 479 3.719 7.235 4.222 1.2341 0.4324 -1.0931 33GLU CG 480 3.727 7.124 4.038 0.0006 0.0927 0.0674 33GLU HG1 481 3.646 7.173 3.980 -0.2185 -0.1149 0.1972 33GLU HG2 482 3.743 7.017 4.012 0.1822 -0.2966 1.6579 33GLU CD 483 3.853 7.202 4.005 0.1074 0.1844 0.4167 33GLU OE1 484 3.961 7.134 4.009 -0.0484 -0.1354 0.0071 33GLU OE2 485 3.851 7.327 3.992 -0.2614 0.0213 -0.3470 33GLU C 486 3.563 6.935 4.212 0.1291 0.2041 0.1963 33GLU O 487 3.610 6.846 4.282 -0.3782 0.2396 0.1846 34VAL N 488 3.495 6.909 4.099 0.4573 0.2138 0.1990 34VAL HN 489 3.445 6.973 4.041 1.8935 0.8776 -0.3482 34VAL CA 490 3.487 6.782 4.024 -0.3195 -0.5459 -0.0618 34VAL HA 491 3.558 6.712 4.065 0.8397 0.3371 -0.4987 34VAL CB 492 3.346 6.727 4.025 -0.4641 -0.0080 0.6621 34VAL HB 493 3.276 6.786 3.962 0.5641 0.7907 0.2362 34VAL CG1 494 3.361 6.588 3.964 0.1476 -0.1943 -0.0981 34VAL HG11 495 3.265 6.533 3.956 0.4077 -0.5431 -0.9825 34VAL HG12 496 3.435 6.535 4.027 -0.3881 -1.1227 -0.2170 34VAL HG13 497 3.402 6.585 3.860 -0.2707 2.3171 -0.3970 34VAL CG2 498 3.277 6.730 4.161 0.4083 -0.0905 0.2400 34VAL HG21 499 3.234 6.827 4.192 -1.3846 -0.5283 -0.7096 34VAL HG22 500 3.338 6.696 4.247 0.5095 1.5618 0.8479 34VAL HG23 501 3.192 6.658 4.159 0.7472 -0.5159 0.7008 34VAL C 502 3.529 6.805 3.880 -0.2425 -0.6307 0.1266 34VAL O 503 3.463 6.867 3.795 0.4735 0.2873 0.4276 35LYS N 504 3.650 6.756 3.847 0.2898 -0.2025 -0.4237 35LYS HN 505 3.699 6.703 3.916 0.6152 -1.8418 -1.8597 35LYS CA 506 3.701 6.744 3.714 0.1662 0.1833 0.7809 35LYS HA 507 3.657 6.819 3.650 1.9818 0.5539 -0.1113 35LYS CB 508 3.859 6.763 3.708 -0.0619 0.0164 0.0915 35LYS HB1 509 3.888 6.753 3.601 -0.0666 -3.0123 0.2654 35LYS HB2 510 3.918 6.688 3.765 -0.2411 -0.7063 -0.6531 35LYS CG 511 3.904 6.910 3.735 0.3410 -0.0460 0.5288 35LYS HG1 512 3.913 6.946 3.840 -0.8052 0.6101 0.4241 35LYS HG2 513 3.818 6.969 3.696 0.8482 -1.1694 -2.5108 35LYS CD 514 4.032 6.938 3.662 -0.9180 -0.0493 0.5676 35LYS HD1 515 4.010 6.917 3.555 -1.8015 3.5973 -0.0834 35LYS HD2 516 4.113 6.874 3.703 -0.0840 0.5455 -0.1160 35LYS CE 517 4.076 7.086 3.662 -0.4541 -0.1932 -0.2011 35LYS HE1 518 3.998 7.157 3.625 -1.0303 -0.6259 0.1526 35LYS HE2 519 4.156 7.091 3.585 -0.5080 -0.7309 -0.2997 35LYS NZ 520 4.136 7.135 3.790 -0.2034 1.0495 -0.1116 35LYS HZ1 521 4.062 7.154 3.861 -0.0898 -2.0039 0.9663 35LYS HZ2 522 4.209 7.208 3.780 2.1704 -1.0345 0.9741 35LYS HZ3 523 4.195 7.060 3.832 -0.4667 1.6505 1.3911 35LYS C 524 3.668 6.607 3.656 -0.7365 0.0993 0.1768 35LYS O 525 3.719 6.503 3.707 -0.1991 -0.7073 -0.1688 36LEU N 526 3.590 6.606 3.542 -0.2153 0.2667 0.1364 36LEU HN 527 3.560 6.687 3.492 0.1397 0.8898 0.9143 36LEU CA 528 3.557 6.487 3.464 1.0807 -0.4591 0.0303 36LEU HA 529 3.578 6.397 3.519 -1.8581 -0.8718 0.6299 36LEU CB 530 3.403 6.495 3.434 0.6581 -0.3932 0.5976 36LEU HB1 531 3.369 6.408 3.373 -0.5032 -0.1125 0.8101 36LEU HB2 532 3.384 6.587 3.376 3.2217 0.9534 1.7318 36LEU CG 533 3.311 6.501 3.564 -0.1200 0.2246 -0.7333 36LEU HG 534 3.366 6.566 3.635 1.4784 -0.6674 -1.1150 36LEU CD1 535 3.177 6.568 3.537 -0.3796 0.0610 0.8775 36LEU HD11 536 3.190 6.678 3.528 -2.4186 0.2861 -0.0783 36LEU HD12 537 3.110 6.542 3.622 0.6797 0.4142 1.8424 36LEU HD13 538 3.132 6.528 3.443 1.1323 -2.0459 0.9846 36LEU CD2 539 3.314 6.359 3.620 -0.0686 0.1470 -0.1460 36LEU HD21 540 3.418 6.323 3.634 -0.5976 -1.1605 0.5702 36LEU HD22 541 3.251 6.298 3.551 1.3557 -1.5907 0.0308 36LEU HD23 542 3.273 6.354 3.723 -1.2467 1.6747 -0.4989 36LEU C 543 3.633 6.477 3.328 0.4953 -0.1118 0.3107 36LEU O 544 3.659 6.583 3.268 0.3159 0.4985 0.0121 37LEU N 545 3.667 6.354 3.285 -0.1054 0.4108 -0.2876 37LEU HN 546 3.645 6.272 3.337 0.6668 0.7694 0.6364 37LEU CA 547 3.743 6.327 3.167 0.3432 -0.4582 -0.7256 37LEU HA 548 3.776 6.418 3.120 -0.0411 -1.5344 -3.2548 37LEU CB 549 3.872 6.246 3.192 -0.0190 -0.1153 0.2928 37LEU HB1 550 3.850 6.154 3.250 -1.6297 0.2423 0.2884 37LEU HB2 551 3.936 6.325 3.238 -0.8525 -0.4039 1.9930 37LEU CG 552 3.966 6.213 3.075 -0.1429 0.2193 -0.6381 37LEU HG 553 3.946 6.299 3.007 -2.2263 1.3527 1.2812 37LEU CD1 554 4.116 6.216 3.113 0.1351 0.3837 -0.0604 37LEU HD11 555 4.139 6.147 3.197 1.2051 -0.4213 -0.9808 37LEU HD12 556 4.154 6.314 3.148 0.4714 -0.3751 1.8606 37LEU HD13 557 4.175 6.181 3.026 0.2689 -0.3632 0.3229 37LEU CD2 558 3.926 6.083 2.992 0.3609 -0.4040 0.3053 37LEU HD21 559 3.909 6.107 2.884 -0.9661 -0.3761 0.5033 37LEU HD22 560 3.838 6.034 3.038 -0.6916 1.7556 0.7277 37LEU HD23 561 4.007 6.008 3.003 0.1541 -0.6715 0.0461 37LEU C 562 3.644 6.262 3.066 -0.8372 0.3127 -0.5637 37LEU O 563 3.570 6.166 3.098 -0.2234 0.6850 0.6524 38LEU N 564 3.643 6.313 2.942 0.1734 0.5861 0.1107 38LEU HN 565 3.710 6.386 2.935 0.8490 0.1290 1.4436 38LEU CA 566 3.574 6.250 2.824 -0.0475 -0.4021 0.8020 38LEU HA 567 3.496 6.187 2.864 -1.3271 0.0149 -0.9407 38LEU CB 568 3.515 6.367 2.739 0.4542 -0.1654 0.0445 38LEU HB1 569 3.435 6.325 2.674 -0.8663 1.7057 0.3592 38LEU HB2 570 3.595 6.416 2.680 1.3596 -1.3806 0.2217 38LEU CG 571 3.441 6.481 2.827 -0.3753 -0.1258 -0.9260 38LEU HG 572 3.492 6.504 2.923 0.2717 -0.2314 -1.2377 38LEU CD1 573 3.432 6.615 2.754 -0.2984 1.0131 -0.0904 38LEU HD11 574 3.411 6.692 2.832 2.3433 -1.1303 3.0411 38LEU HD12 575 3.342 6.624 2.691 -1.2085 -0.9787 0.8528 38LEU HD13 576 3.515 6.642 2.685 -1.9238 2.2525 -1.6404 38LEU CD2 577 3.297 6.448 2.864 0.3880 -0.2072 -0.2251 38LEU HD21 578 3.242 6.427 2.769 -0.4456 1.5342 -0.1575 38LEU HD22 579 3.247 6.529 2.921 -2.9446 -1.9924 -0.3877 38LEU HD23 580 3.292 6.362 2.934 0.6627 1.2291 1.6137 38LEU C 581 3.658 6.159 2.741 -0.0930 0.5561 0.3342 38LEU O 582 3.766 6.193 2.694 -0.0587 -0.3962 0.5154 39LEU N 583 3.612 6.031 2.723 -0.3463 0.1267 -0.3936 39LEU HN 584 3.528 6.004 2.769 -0.3034 1.7025 0.6661 39LEU CA 585 3.690 5.933 2.654 -0.2750 -0.1589 0.1344 39LEU HA 586 3.750 5.979 2.578 -0.1323 -0.7280 -0.1068 39LEU CB 587 3.756 5.839 2.756 0.0972 -0.0453 0.6075 39LEU HB1 588 3.674 5.776 2.798 -0.9343 0.8209 -0.0586 39LEU HB2 589 3.796 5.917 2.824 0.6250 0.6826 -0.5235 39LEU CG 590 3.878 5.755 2.706 -0.2114 0.3193 -0.8646 39LEU HG 591 3.842 5.692 2.622 0.1665 0.7863 -1.3860 39LEU CD1 592 3.987 5.848 2.652 0.1001 0.5145 0.5662 39LEU HD11 593 4.027 5.909 2.736 1.2512 -0.2228 0.5714 39LEU HD12 594 3.950 5.907 2.566 -1.0995 -1.6952 -0.5129 39LEU HD13 595 4.069 5.782 2.616 -1.9074 -0.7334 -1.9888 39LEU CD2 596 3.930 5.661 2.817 -0.4259 0.3756 -0.5569 39LEU HD21 597 3.970 5.717 2.904 -0.2569 -0.8078 0.1554 39LEU HD22 598 4.011 5.593 2.783 0.5388 0.8460 0.7457 39LEU HD23 599 3.844 5.603 2.856 -0.8221 -0.1326 -2.1131 39LEU C 600 3.598 5.854 2.576 0.1857 -0.1495 0.1277 39LEU O 601 3.478 5.857 2.597 -0.6256 -0.0147 -0.2654 40GLY N 602 3.658 5.793 2.476 -1.0022 0.1807 -0.0045 40GLY HN 603 3.752 5.811 2.451 0.1245 -4.4312 0.0252 40GLY CA 604 3.592 5.686 2.398 0.2862 0.3913 -0.0409 40GLY HA1 605 3.542 5.623 2.470 0.3370 2.0348 1.5043 40GLY HA2 606 3.665 5.637 2.336 -1.2004 2.3363 -3.6808 40GLY C 607 3.480 5.729 2.299 -0.4012 0.4159 0.3750 40GLY O 608 3.417 5.837 2.313 -0.5608 -0.2736 -0.2275 41ALA N 609 3.455 5.632 2.201 0.2444 0.0977 0.3516 41ALA HN 610 3.506 5.546 2.201 -1.1265 -0.7858 -1.3873 41ALA CA 611 3.348 5.647 2.100 -0.2001 -0.1625 -0.5669 41ALA HA 612 3.364 5.562 2.036 -1.8679 -0.5089 -0.5654 41ALA CB 613 3.204 5.643 2.157 -0.3617 -0.2250 -0.6980 41ALA HB1 614 3.194 5.552 2.220 0.4930 2.0015 3.0251 41ALA HB2 615 3.130 5.643 2.074 1.3128 1.7060 -2.2842 41ALA HB3 616 3.176 5.736 2.212 -2.1135 -0.6280 -0.8235 41ALA C 617 3.358 5.772 2.014 0.1147 -0.4720 0.4146 41ALA O 618 3.269 5.855 2.009 -0.0966 -0.1453 0.0375 42GLY N 619 3.465 5.793 1.936 -0.5609 -0.0791 0.1704 42GLY HN 620 3.534 5.721 1.933 -2.3575 -1.8774 -0.3719 42GLY CA 621 3.496 5.916 1.855 0.1165 -0.4807 0.2471 42GLY HA1 622 3.417 5.915 1.780 0.9601 1.5515 -0.7383 42GLY HA2 623 3.594 5.907 1.811 -0.7262 2.1957 -2.5552 42GLY C 624 3.485 6.051 1.932 0.0743 -0.0791 0.1232 42GLY O 625 3.469 6.057 2.054 -0.2621 -0.3151 0.0222 43GLU N 626 3.489 6.169 1.862 -0.6450 -0.4227 -0.2364 43GLU HN 627 3.536 6.174 1.774 2.0319 -1.4017 1.0236 43GLU CA 628 3.441 6.299 1.907 -0.3536 -0.1342 -0.2840 43GLU HA 629 3.492 6.327 1.998 0.5158 -2.4292 -0.0120 43GLU CB 630 3.478 6.404 1.804 -0.9600 -0.0907 -0.0035 43GLU HB1 631 3.458 6.504 1.847 -0.5624 0.0662 -0.1748 43GLU HB2 632 3.432 6.390 1.704 -0.5491 -3.3118 0.1548 43GLU CG 633 3.636 6.419 1.778 0.1055 0.3808 0.2503 43GLU HG1 634 3.639 6.503 1.706 0.8171 2.5460 2.6732 43GLU HG2 635 3.664 6.319 1.737 0.4225 0.8521 -0.7095 43GLU CD 636 3.718 6.453 1.898 0.5643 0.8410 -0.0067 43GLU OE1 637 3.692 6.548 1.973 -0.2769 0.1648 0.2647 43GLU OE2 638 3.828 6.392 1.909 0.1083 -0.5351 0.1043 43GLU C 639 3.288 6.302 1.925 0.7463 0.2166 -0.2479 43GLU O 640 3.236 6.367 2.014 -0.6866 -0.8184 -0.2644 44SER N 641 3.215 6.225 1.846 0.9167 -0.1460 -0.0959 44SER HN 642 3.255 6.178 1.769 1.8880 -1.9076 1.4234 44SER CA 643 3.071 6.212 1.856 0.2024 0.1937 -0.7278 44SER HA 644 3.020 6.305 1.839 -3.4411 -1.5217 -0.1100 44SER CB 645 3.012 6.119 1.752 0.2291 0.1807 0.4534 44SER HB1 646 2.908 6.085 1.771 0.3959 -0.3204 0.4857 44SER HB2 647 3.074 6.027 1.743 -3.4776 -2.5843 0.4919 44SER OG 648 3.022 6.189 1.630 0.3647 0.4592 0.3946 44SER HG1 649 2.990 6.125 1.566 1.8902 0.1235 -0.0753 44SER C 650 3.015 6.168 1.995 -0.2214 0.2397 0.2157 44SER O 651 2.929 6.233 2.056 -0.5038 1.1683 -0.0385 45GLY N 652 3.074 6.062 2.059 0.5834 -0.1537 0.4992 45GLY HN 653 3.137 6.001 2.012 -1.9144 -2.1756 -0.4289 45GLY CA 654 3.028 6.033 2.197 0.1520 -0.0361 -1.0788 45GLY HA1 655 3.067 5.936 2.224 2.7198 0.9443 -0.9809 45GLY HA2 656 2.920 6.026 2.197 -0.0673 0.1061 3.3977 45GLY C 657 3.071 6.131 2.304 -0.4051 -0.3362 0.3192 45GLY O 658 2.994 6.175 2.386 -0.2180 -0.0852 0.3104 46LYS N 659 3.195 6.192 2.292 0.0507 -0.2675 -0.0010 46LYS HN 660 3.256 6.166 2.217 1.0763 1.5886 0.1119 46LYS CA 661 3.240 6.302 2.370 1.2322 0.3106 -0.1267 46LYS HA 662 3.237 6.276 2.474 0.1576 1.6483 0.2072 46LYS CB 663 3.386 6.332 2.346 0.2932 0.2743 -0.8304 46LYS HB1 664 3.426 6.421 2.400 1.7505 -0.2648 -0.9675 46LYS HB2 665 3.400 6.359 2.239 -2.7455 -2.9063 -2.2101 46LYS CG 666 3.484 6.213 2.376 -0.2060 -0.3293 -0.1882 46LYS HG1 667 3.447 6.120 2.327 0.1889 -0.6170 0.0475 46LYS HG2 668 3.475 6.194 2.485 1.1135 2.9132 0.6180 46LYS CD 669 3.636 6.249 2.345 -0.3448 0.1022 0.3849 46LYS HD1 670 3.703 6.162 2.358 1.5844 1.7025 1.8300 46LYS HD2 671 3.660 6.335 2.411 -0.6371 0.4280 0.0731 46LYS CE 672 3.654 6.316 2.204 -0.2819 -0.1817 0.1009 46LYS HE1 673 3.590 6.406 2.193 -0.0228 0.2143 1.6165 46LYS HE2 674 3.635 6.232 2.133 1.1428 -0.1116 -0.4047 46LYS NZ 675 3.793 6.361 2.177 -0.4198 -0.2102 -0.1186 46LYS HZ1 676 3.826 6.409 2.264 -1.3203 1.2173 -0.5251 46LYS HZ2 677 3.799 6.416 2.089 0.0511 -3.6438 -2.3804 46LYS HZ3 678 3.851 6.276 2.168 -1.4518 -1.0770 1.1283 46LYS C 679 3.145 6.427 2.361 0.0272 0.5684 -0.2811 46LYS O 680 3.099 6.470 2.467 0.1047 -0.0111 0.4439 47SER N 681 3.108 6.471 2.242 0.0418 0.4007 0.3335 47SER HN 682 3.145 6.418 2.166 -2.3810 -2.4273 0.8997 47SER CA 683 3.018 6.574 2.222 0.2154 -1.0962 0.0515 47SER HA 684 3.047 6.664 2.275 -1.8202 -0.1020 -0.4137 47SER CB 685 3.002 6.609 2.074 0.2920 -0.2593 -0.3441 47SER HB1 686 2.941 6.702 2.068 1.3465 0.5484 0.9902 47SER HB2 687 2.958 6.523 2.019 0.3540 -1.3393 1.2422 47SER OG 688 3.127 6.650 2.019 -0.0834 0.4802 -0.7401 47SER HG1 689 3.191 6.578 2.018 -0.6294 -0.0117 -1.5774 47SER C 690 2.871 6.537 2.266 1.2510 -0.8287 0.4044 47SER O 691 2.793 6.620 2.306 -0.9634 0.2585 -0.1810 48THR N 692 2.827 6.412 2.260 -0.1816 0.1019 -0.0828 48THR HN 693 2.884 6.344 2.213 -1.2749 -1.2712 0.4966 48THR CA 694 2.700 6.367 2.312 -0.0343 0.2552 -0.4878 48THR HA 695 2.622 6.426 2.267 -2.0240 0.3535 2.7690 48THR CB 696 2.671 6.230 2.264 -0.1383 -0.2986 0.1020 48THR HB 697 2.745 6.158 2.304 -0.7251 -0.6792 0.5115 48THR OG1 698 2.661 6.227 2.124 1.2854 -0.3718 -0.2238 48THR HG1 699 2.750 6.251 2.100 1.4673 -0.7349 0.0821 48THR CG2 700 2.533 6.190 2.312 -0.0213 0.6363 -0.3907 48THR HG21 701 2.455 6.264 2.283 -0.4999 0.3629 0.1789 48THR HG22 702 2.541 6.164 2.420 2.0903 3.6900 0.3187 48THR HG23 703 2.501 6.093 2.268 -0.5539 0.4053 0.4698 48THR C 704 2.686 6.378 2.462 -0.4778 0.6867 0.0884 48THR O 705 2.581 6.408 2.513 0.0373 0.5042 -0.1253 49ILE N 706 2.794 6.344 2.531 0.2406 0.6780 0.3630 49ILE HN 707 2.869 6.296 2.485 1.0825 -0.3867 2.6592 49ILE CA 708 2.807 6.371 2.668 -0.2860 0.6244 0.1094 49ILE HA 709 2.732 6.316 2.723 0.4016 -0.8491 -0.3562 49ILE CB 710 2.943 6.315 2.726 -0.3903 -1.1696 0.3012 49ILE HB 711 3.023 6.368 2.669 -2.0996 1.4605 0.1443 49ILE CG2 712 2.954 6.365 2.870 -1.0726 0.9989 -0.4226 49ILE HG21 713 2.961 6.475 2.884 -0.6161 0.8026 1.1098 49ILE HG22 714 3.038 6.312 2.920 -1.9349 -1.8294 -1.7398 49ILE HG23 715 2.859 6.332 2.918 -0.0829 -1.6468 -0.0980 49ILE CG1 716 2.961 6.169 2.709 0.3936 0.1799 0.3956 49ILE HG11 717 2.922 6.134 2.611 0.2604 1.5890 -0.0838 49ILE HG12 718 2.905 6.114 2.788 -0.3843 1.7416 0.9767 49ILE CD 719 3.102 6.117 2.729 0.5666 0.0856 -0.2106 49ILE HD1 720 3.096 6.006 2.726 2.2513 -0.0453 0.0523 49ILE HD2 721 3.136 6.138 2.833 0.7083 1.4128 -0.5024 49ILE HD3 722 3.176 6.149 2.653 1.3526 2.2329 1.3478 49ILE C 723 2.795 6.521 2.706 -0.6688 -0.2561 -0.3226 49ILE O 724 2.719 6.567 2.789 -0.3580 -0.1173 0.2314 50VAL N 725 2.869 6.605 2.628 -1.2631 0.0215 -0.5853 50VAL HN 726 2.947 6.571 2.576 -1.0460 -0.7295 0.2161 50VAL CA 727 2.863 6.754 2.639 -0.2322 -0.2753 -0.0828 50VAL HA 728 2.872 6.783 2.743 -0.5397 1.2109 -0.4462 50VAL CB 729 2.972 6.827 2.555 0.2711 0.3751 0.1700 50VAL HB 730 2.957 6.808 2.446 2.1458 2.5779 -0.5492 50VAL CG1 731 2.966 6.983 2.577 -0.3584 1.1000 -0.0822 50VAL HG11 732 2.871 7.029 2.541 1.1744 3.6640 -1.0830 50VAL HG12 733 3.051 7.038 2.532 -0.5884 -0.1346 -2.1031 50VAL HG13 734 2.968 7.002 2.687 -1.4520 0.7843 0.0032 50VAL CG2 735 3.114 6.773 2.587 0.3311 0.0351 1.0748 50VAL HG21 736 3.128 6.668 2.553 -1.0359 0.6432 -1.6797 50VAL HG22 737 3.128 6.785 2.696 -0.4070 0.8988 1.0837 50VAL HG23 738 3.187 6.827 2.523 0.3542 -2.2535 -0.9788 50VAL C 739 2.721 6.806 2.614 -0.0994 -0.0217 0.0830 50VAL O 740 2.671 6.897 2.677 0.6625 0.3761 0.2784 51LYS N 741 2.643 6.743 2.520 -0.4191 -0.3272 0.4235 51LYS HN 742 2.682 6.673 2.460 -0.3110 -0.6909 0.9082 51LYS CA 743 2.507 6.774 2.488 0.1834 -0.6724 0.1979 51LYS HA 744 2.491 6.881 2.492 1.3072 -0.4924 0.3926 51LYS CB 745 2.487 6.757 2.338 -0.3843 -0.3040 0.2052 51LYS HB1 746 2.379 6.749 2.313 -0.7083 1.0187 1.0555 51LYS HB2 747 2.538 6.663 2.306 -0.9135 -0.0311 -1.5037 51LYS CG 748 2.537 6.881 2.259 0.4026 0.0010 -0.9078 51LYS HG1 749 2.561 6.855 2.154 0.3541 1.8125 -1.4142 51LYS HG2 750 2.622 6.927 2.314 -0.5084 0.4142 0.2099 51LYS CD 751 2.427 6.992 2.255 -0.2543 -0.6614 -0.1416 51LYS HD1 752 2.381 6.995 2.356 0.9171 -0.0510 0.3942 51LYS HD2 753 2.352 6.969 2.176 -0.8379 -0.6153 0.3968 51LYS CE 754 2.485 7.134 2.234 -0.4538 0.0547 -0.7970 51LYS HE1 755 2.575 7.140 2.299 -0.8501 -1.1823 -0.1236 51LYS HE2 756 2.417 7.212 2.275 0.2014 -0.3248 1.0992 51LYS NZ 757 2.520 7.168 2.099 0.3433 0.1343 0.2169 51LYS HZ1 758 2.617 7.205 2.106 -0.0377 0.9638 1.6264 51LYS HZ2 759 2.454 7.241 2.066 0.3271 0.4918 1.0094 51LYS HZ3 760 2.512 7.092 2.029 -2.2889 0.2679 0.3007 51LYS C 761 2.407 6.703 2.574 0.7102 0.2325 0.3336 51LYS O 762 2.285 6.714 2.549 -0.0389 0.0259 0.8870 52GLN N 763 2.439 6.642 2.688 -0.2125 -0.0334 0.1512 52GLN HN 764 2.534 6.613 2.703 -0.2549 -0.1759 0.1470 52GLN CA 765 2.350 6.606 2.798 -0.6571 0.3623 0.5151 52GLN HA 766 2.246 6.611 2.770 -0.7242 -0.9653 0.4680 52GLN CB 767 2.395 6.469 2.851 -0.0372 -0.6856 0.8617 52GLN HB1 768 2.351 6.468 2.953 -0.6718 1.4422 0.6558 52GLN HB2 769 2.506 6.461 2.855 0.0115 -1.3970 -1.0118 52GLN CG 770 2.341 6.350 2.771 0.7707 0.3756 0.2799 52GLN HG1 771 2.300 6.274 2.841 2.9335 -0.2391 0.9595 52GLN HG2 772 2.423 6.302 2.714 1.2732 -0.1673 1.4395 52GLN CD 773 2.219 6.366 2.677 -0.4111 -0.0342 0.2609 52GLN OE1 774 2.103 6.386 2.720 -0.2565 -0.0632 -0.0511 52GLN NE2 775 2.239 6.365 2.547 -0.2230 0.3217 -0.3430 52GLN HE21 776 2.158 6.396 2.497 0.4419 2.5993 -0.1350 52GLN HE22 777 2.334 6.365 2.518 0.6605 -2.3101 2.1300 52GLN C 778 2.362 6.712 2.908 0.5087 0.1412 -0.4952 52GLN O 779 2.277 6.721 2.996 -0.4118 -0.3032 0.0127 53MET N 780 2.456 6.810 2.916 -0.1517 -0.6397 0.5726 53MET HN 781 2.527 6.813 2.845 -1.2967 0.5176 -0.5815 53MET CA 782 2.454 6.909 3.019 -0.2238 -1.0940 0.3637 53MET HA 783 2.413 6.873 3.113 -1.8208 1.9813 0.9898 53MET CB 784 2.600 6.948 3.044 0.0626 -0.2237 0.0320 53MET HB1 785 2.602 7.034 3.115 0.6286 -0.5597 0.4288 53MET HB2 786 2.643 6.987 2.949 -0.3734 0.4728 0.1110 53MET CG 787 2.695 6.831 3.094 -0.3359 -0.5456 0.6188 53MET HG1 788 2.797 6.874 3.088 -0.3519 -0.6622 -0.8633 53MET HG2 789 2.699 6.746 3.023 -1.7206 1.0553 -1.5160 53MET SD 790 2.646 6.775 3.264 0.1504 0.2787 -0.1548 53MET CE 791 2.561 6.629 3.202 0.5820 1.0190 -0.0301 53MET HE1 792 2.529 6.557 3.281 1.6239 -1.4203 -1.7110 53MET HE2 793 2.626 6.573 3.131 -0.8864 -2.6674 1.2513 53MET HE3 794 2.468 6.661 3.151 1.2623 0.2737 -1.8159 53MET C 795 2.370 7.025 2.975 -0.4359 -0.1004 0.4937 53MET O 796 2.322 7.025 2.865 0.4251 0.1026 0.5716 54LYS N 797 2.345 7.117 3.068 -0.3730 -0.3877 -0.1373 54LYS HN 798 2.394 7.120 3.155 0.0202 -1.4075 -0.3131 54LYS CA 799 2.250 7.232 3.049 0.4216 0.6533 -0.5781 54LYS HA 800 2.150 7.208 3.017 -0.2402 3.0556 -0.4969 54LYS CB 801 2.240 7.315 3.177 0.5849 -0.1402 -0.1445 54LYS HB1 802 2.189 7.414 3.170 2.2290 0.7533 0.1071 54LYS HB2 803 2.344 7.333 3.210 0.7182 -1.2353 0.0803 54LYS CG 804 2.180 7.238 3.294 -0.0334 0.2980 -0.2114 54LYS HG1 805 2.194 7.276 3.397 -1.5066 -1.7776 0.8159 54LYS HG2 806 2.232 7.141 3.303 0.8129 0.6623 -1.0321 54LYS CD 807 2.030 7.202 3.286 0.1401 -0.7085 -0.4016 54LYS HD1 808 2.012 7.124 3.364 -1.7738 -0.2507 -0.3346 54LYS HD2 809 1.993 7.162 3.190 -1.0062 1.4885 -0.9399 54LYS CE 810 1.941 7.323 3.312 0.5091 0.0595 -0.2730 54LYS HE1 811 1.962 7.394 3.228 2.4849 -2.1523 -1.7741 54LYS HE2 812 1.958 7.378 3.407 -1.7510 -0.5658 0.5642 54LYS NZ 813 1.800 7.283 3.312 0.0392 -0.0205 0.1258 54LYS HZ1 814 1.784 7.235 3.221 -1.5213 -0.8094 0.7839 54LYS HZ2 815 1.737 7.366 3.308 0.3829 0.2412 -3.7542 54LYS HZ3 816 1.775 7.219 3.390 -2.0766 0.9727 0.3325 54LYS C 817 2.299 7.334 2.936 0.3793 0.3864 0.0595 54LYS O 818 2.219 7.405 2.877 0.0449 0.4820 -0.0489 55ILE N 819 2.428 7.351 2.907 -0.2943 0.7893 -0.2646 55ILE HN 820 2.494 7.316 2.973 0.2078 2.3842 0.1375 55ILE CA 821 2.482 7.439 2.807 0.8320 -0.2597 0.5248 55ILE HA 822 2.401 7.479 2.748 1.6505 -0.8484 -1.0394 55ILE CB 823 2.578 7.360 2.711 -1.1693 -0.2353 -0.5449 55ILE HB 824 2.629 7.431 2.643 1.2210 -0.5775 0.7689 55ILE CG2 825 2.698 7.301 2.787 0.0859 0.5114 -0.6916 55ILE HG21 826 2.769 7.373 2.833 2.0636 -1.9567 0.3810 55ILE HG22 827 2.763 7.244 2.716 0.9688 1.5692 -0.7510 55ILE HG23 828 2.669 7.239 2.874 -0.4052 -1.0549 -1.9233 55ILE CG1 829 2.496 7.244 2.649 0.1107 -0.6038 0.3019 55ILE HG11 830 2.478 7.160 2.719 2.5875 0.0594 1.8258 55ILE HG12 831 2.565 7.203 2.573 0.0480 -0.5871 0.2350 55ILE CD 832 2.366 7.282 2.574 0.4036 -0.2477 0.1445 55ILE HD1 833 2.279 7.278 2.643 -0.8535 -0.6213 -1.4073 55ILE HD2 834 2.364 7.196 2.503 0.4517 -1.6818 1.8063 55ILE HD3 835 2.371 7.380 2.522 -0.2845 0.5495 1.5282 55ILE C 836 2.547 7.559 2.849 -0.5861 -0.2355 0.2097 55ILE O 837 2.535 7.661 2.783 -0.0923 0.1439 0.3169 182THR N 838 2.610 7.561 2.970 -0.0610 0.1760 -0.1722 182THR HN 839 2.608 7.478 3.026 -0.7407 -0.9208 -1.7413 182THR CA 840 2.681 7.689 3.010 0.0841 -0.6862 0.9011 182THR HA 841 2.612 7.771 2.998 -0.4705 -1.0245 1.7129 182THR CB 842 2.722 7.708 3.156 -0.1370 -0.1155 -0.6949 182THR HB 843 2.790 7.626 3.187 2.0382 0.8247 -2.6735 182THR OG1 844 2.801 7.828 3.174 -1.3416 -0.4918 -0.2387 182THR HG1 845 2.738 7.900 3.177 -0.3543 0.4326 -1.0845 182THR CG2 846 2.608 7.725 3.257 -0.5589 -0.1465 -0.5520 182THR HG21 847 2.536 7.640 3.253 -0.9496 0.1781 -0.5100 182THR HG22 848 2.554 7.813 3.217 0.7943 -0.0131 -2.2082 182THR HG23 849 2.644 7.745 3.360 0.2236 2.0070 -1.2088 182THR C 850 2.797 7.726 2.917 0.1943 -0.7616 0.0430 182THR O 851 2.871 7.639 2.883 0.2273 -0.1639 -0.2378 183GLY N 852 2.813 7.857 2.886 0.0190 0.4154 0.0548 183GLY HN 853 2.740 7.920 2.910 -2.2864 -1.0053 -2.6445 183GLY CA 854 2.917 7.902 2.788 0.2661 -0.2697 -0.2350 183GLY HA1 855 2.894 8.006 2.770 -0.9759 -0.1930 1.4739 183GLY HA2 856 2.915 7.829 2.708 2.0673 -1.2753 0.5823 183GLY C 857 3.063 7.906 2.838 0.0438 -0.2618 0.5484 183GLY O 858 3.145 7.923 2.751 -0.3029 -0.3255 -0.2062 184ILE N 859 3.089 7.904 2.970 0.2710 0.3874 -0.2884 184ILE HN 860 3.015 7.892 3.037 -1.2660 2.3577 -1.5011 184ILE CA 861 3.223 7.908 3.037 -0.0367 0.0102 -0.1780 184ILE HA 862 3.270 8.002 3.010 -0.5492 0.8922 1.8960 184ILE CB 863 3.223 7.887 3.186 -0.0118 -0.8579 -0.5979 184ILE HB 864 3.191 7.783 3.211 -0.0675 -0.6860 0.0670 184ILE CG2 865 3.367 7.898 3.245 0.2073 -0.1834 -0.0217 184ILE HG21 866 3.359 7.938 3.348 0.9047 0.4392 -0.2011 184ILE HG22 867 3.432 7.968 3.187 1.6621 -0.9958 0.5769 184ILE HG23 868 3.417 7.799 3.242 -1.1189 -0.9475 1.5564 184ILE CG1 869 3.130 7.987 3.256 -0.1171 0.2423 -0.4567 184ILE HG11 870 3.134 7.959 3.364 0.1527 -1.4101 -0.8657 184ILE HG12 871 3.023 7.966 3.235 0.1203 -0.7123 -0.7540 184ILE CD 872 3.151 8.141 3.247 -0.3458 -0.3852 -0.1767 184ILE HD1 873 3.247 8.170 3.295 -0.8047 1.7453 -0.4672 184ILE HD2 874 3.074 8.190 3.309 -1.2648 0.9976 -2.3069 184ILE HD3 875 3.135 8.177 3.143 -0.2674 -0.0982 -0.0893 184ILE C 876 3.318 7.790 2.986 0.4437 0.5904 0.0869 184ILE O 877 3.271 7.678 2.969 0.1133 -0.5996 -0.1713 185VAL N 878 3.450 7.819 2.968 -0.1656 0.2440 0.4548 185VAL HN 879 3.479 7.914 2.977 -0.0188 0.2381 0.0713 185VAL CA 880 3.553 7.731 2.924 -0.3313 0.1628 0.7957 185VAL HA 881 3.520 7.698 2.826 0.1556 1.1365 0.2974 185VAL CB 882 3.669 7.813 2.893 -0.1545 0.1201 -0.2321 185VAL HB 883 3.641 7.895 2.823 -1.7801 0.2522 0.5391 185VAL CG1 884 3.735 7.866 3.019 -0.5026 -0.0979 -0.3438 185VAL HG11 885 3.799 7.785 3.060 1.4153 1.7200 0.4504 185VAL HG12 886 3.665 7.899 3.098 -1.0380 -0.5631 -0.6196 185VAL HG13 887 3.816 7.941 3.006 0.8610 -1.5706 -0.7437 185VAL CG2 888 3.774 7.726 2.814 0.3784 0.4350 -0.0450 185VAL HG21 889 3.740 7.705 2.711 -0.8282 -0.3799 0.5018 185VAL HG22 890 3.785 7.629 2.867 1.3698 0.1036 -0.8131 185VAL HG23 891 3.873 7.777 2.815 0.8639 -0.4576 -0.7859 185VAL C 892 3.567 7.603 3.013 -0.2201 0.1486 -0.0126 185VAL O 893 3.556 7.609 3.136 -0.5450 -0.0871 -0.3962 186GLU N 894 3.596 7.480 2.956 0.5658 -0.3707 -0.3800 186GLU HN 895 3.609 7.474 2.858 2.5166 0.5227 -0.2243 186GLU CA 896 3.613 7.356 3.027 -0.5711 -0.4926 0.6716 186GLU HA 897 3.651 7.283 2.957 0.9625 0.9886 -0.1285 186GLU CB 898 3.723 7.361 3.133 1.1173 -0.1360 -0.9158 186GLU HB1 899 3.733 7.262 3.184 -4.4541 -0.2013 0.7329 186GLU HB2 900 3.686 7.426 3.215 -0.1731 0.6621 -2.0993 186GLU CG 901 3.862 7.404 3.076 0.2572 0.4971 0.1265 186GLU HG1 902 3.838 7.502 3.030 -0.4142 -0.4964 -1.7157 186GLU HG2 903 3.902 7.330 3.003 1.9266 -1.4533 2.8185 186GLU CD 904 3.968 7.414 3.190 -0.2083 -0.0112 0.3179 186GLU OE1 905 4.070 7.348 3.176 0.1953 -0.0388 0.2272 186GLU OE2 906 3.947 7.495 3.282 -0.5800 0.4681 -0.0407 186GLU C 907 3.488 7.293 3.079 -0.4313 0.6734 0.5622 186GLU O 908 3.485 7.219 3.178 0.1541 0.2130 -0.1909 187THR N 909 3.376 7.319 3.008 -0.7215 -0.0370 -0.7403 187THR HN 910 3.386 7.378 2.928 -0.6484 3.7676 1.8079 187THR CA 911 3.239 7.272 3.039 0.7182 -0.6587 -0.0126 187THR HA 912 3.175 7.347 2.994 1.2190 0.4398 1.0288 187THR CB 913 3.206 7.140 2.970 0.3396 -0.3048 -0.5636 187THR HB 914 3.258 7.055 3.018 2.4238 1.9782 1.5050 187THR OG1 915 3.227 7.146 2.834 0.3884 -0.7901 -0.2153 187THR HG1 916 3.298 7.087 2.809 -0.7306 -1.6177 -1.5985 187THR CG2 917 3.055 7.110 2.981 0.0480 0.2320 0.2233 187THR HG21 918 2.988 7.196 2.962 2.4127 2.2243 0.4085 187THR HG22 919 3.037 7.069 3.083 0.8746 0.2532 0.3915 187THR HG23 920 3.025 7.030 2.910 2.4543 2.2020 -3.3312 187THR C 921 3.194 7.288 3.182 0.2236 0.4143 0.2423 187THR O 922 3.131 7.204 3.252 -0.0073 0.0086 0.0277 188HSD N 923 3.223 7.409 3.234 -0.2390 0.0897 0.2459 188HSD HN 924 3.264 7.478 3.176 -3.5428 1.2738 -0.9540 188HSD CA 925 3.206 7.449 3.373 -0.2875 0.3461 0.3886 188HSD HA 926 3.225 7.361 3.432 -2.5519 -0.2991 0.2371 188HSD CB 927 3.298 7.567 3.420 0.1892 -0.3566 0.1012 188HSD HB1 928 3.280 7.648 3.347 0.2889 -2.1023 -1.9769 188HSD HB2 929 3.408 7.558 3.411 0.4937 3.0870 -0.7714 188HSD ND1 930 3.290 7.540 3.672 -0.0084 -0.4684 -0.0039 188HSD HD1 931 3.313 7.443 3.673 3.3294 0.1761 -1.4500 188HSD CG 932 3.275 7.616 3.560 -0.5902 0.1941 0.3755 188HSD CE1 933 3.280 7.622 3.780 0.9534 -0.0299 -0.3767 188HSD HE1 934 3.298 7.586 3.882 -0.4297 0.9707 0.2538 188HSD NE2 935 3.256 7.748 3.747 0.4371 -0.1075 -0.0263 188HSD CD2 936 3.246 7.747 3.608 -0.2019 -0.2816 -0.0332 188HSD HD2 937 3.246 7.835 3.544 -2.8365 -0.3498 -0.2269 188HSD C 938 3.064 7.483 3.407 0.1440 0.6501 -0.0075 188HSD O 939 3.003 7.571 3.346 0.5414 -0.3579 0.9622 189PHE N 940 3.005 7.428 3.518 -0.1379 -0.5645 0.3340 189PHE HN 941 3.058 7.360 3.569 -0.7715 -2.0695 -0.9491 189PHE CA 942 2.879 7.468 3.584 -0.4112 0.1849 0.4660 189PHE HA 943 2.865 7.575 3.579 -2.2453 -0.0748 -1.1392 189PHE CB 944 2.755 7.397 3.523 -0.1675 -0.1102 0.5834 189PHE HB1 945 2.758 7.424 3.415 -0.4682 -1.5069 0.2130 189PHE HB2 946 2.658 7.418 3.573 -0.0545 2.8922 -0.2314 189PHE CG 947 2.763 7.246 3.524 0.0731 0.1092 -0.2642 189PHE CD1 948 2.691 7.174 3.622 0.1150 -0.7397 -0.1417 189PHE HD1 949 2.624 7.225 3.690 0.6804 1.2491 -1.0027 189PHE CE1 950 2.685 7.027 3.607 -0.3069 -0.7007 0.1867 189PHE HE1 951 2.622 6.975 3.678 -0.6430 -3.8150 -2.1985 189PHE CZ 952 2.764 6.962 3.510 0.1876 -1.4497 0.5028 189PHE HZ 953 2.765 6.854 3.503 -0.3820 -1.4612 0.5388 189PHE CD2 954 2.836 7.177 3.423 -0.3411 -0.3221 0.2318 189PHE HD2 955 2.892 7.243 3.357 -0.7825 0.0338 0.2065 189PHE CE2 956 2.838 7.037 3.418 0.5341 0.5676 -0.0482 189PHE HE2 957 2.891 6.980 3.343 0.2481 -0.8177 0.7798 189PHE C 958 2.897 7.438 3.741 -0.2581 -1.2514 0.3783 189PHE O 959 2.991 7.376 3.785 -0.3010 -0.0168 -0.8979 190THR N 960 2.793 7.487 3.817 -0.5552 -0.1479 0.0618 190THR HN 961 2.713 7.536 3.782 -0.2016 -0.7798 -1.7738 190THR CA 962 2.788 7.455 3.962 0.2415 -1.0342 0.4609 190THR HA 963 2.871 7.391 3.987 1.1869 0.0727 0.2769 190THR CB 964 2.793 7.581 4.047 0.0793 -0.3384 -0.1206 190THR HB 965 2.723 7.663 4.017 1.2383 1.3942 1.6497 190THR OG1 966 2.928 7.634 4.051 -0.5562 -0.7437 0.3453 190THR HG1 967 2.923 7.713 3.997 2.4782 -0.6727 0.0413 190THR CG2 968 2.769 7.543 4.196 -0.2721 -0.4583 0.3514 190THR HG21 969 2.811 7.620 4.264 -1.0778 0.5095 -0.2165 190THR HG22 970 2.821 7.448 4.218 -0.5158 -0.6408 0.1528 190THR HG23 971 2.660 7.537 4.214 -1.0297 -0.0640 -3.2449 190THR C 972 2.656 7.389 3.985 -0.5800 1.4010 -0.6567 190THR O 973 2.549 7.433 3.937 0.0474 -0.4849 -0.0331 191PHE N 974 2.659 7.270 4.053 -0.3870 -0.6388 -0.2242 191PHE HN 975 2.744 7.228 4.084 2.1490 4.5391 0.8806 191PHE CA 976 2.536 7.198 4.065 0.0106 0.3989 0.2250 191PHE HA 977 2.462 7.275 4.079 -0.1231 0.3297 -0.0983 191PHE CB 978 2.502 7.109 3.937 0.0343 0.1867 1.0817 191PHE HB1 979 2.595 7.049 3.923 1.7324 2.9794 -0.3728 191PHE HB2 980 2.486 7.167 3.844 0.7325 -0.2559 0.6793 191PHE CG 981 2.388 7.012 3.962 -0.3168 0.1552 -0.5568 191PHE CD1 982 2.404 6.876 3.980 0.1556 -0.4114 0.5595 191PHE HD1 983 2.505 6.836 3.980 0.0315 -0.7300 0.5213 191PHE CE1 984 2.290 6.793 4.000 -1.4230 0.1040 -0.2905 191PHE HE1 985 2.303 6.686 3.993 0.4844 0.2277 0.7910 191PHE CZ 986 2.163 6.850 3.999 -0.3963 0.2615 0.3585 191PHE HZ 987 2.073 6.793 4.012 -1.6548 2.1975 0.5662 191PHE CD2 988 2.259 7.066 3.955 0.1265 -0.4534 -0.4059 191PHE HD2 989 2.251 7.172 3.934 0.1491 -0.1471 1.0841 191PHE CE2 990 2.148 6.984 3.970 -0.1148 0.5591 0.4972 191PHE HE2 991 2.052 7.034 3.968 -0.8831 -0.8740 -0.5843 191PHE C 992 2.533 7.122 4.197 0.4935 -0.8026 0.5497 191PHE O 993 2.623 7.051 4.230 -1.2583 -0.0169 0.0023 192LYS N 994 2.428 7.153 4.277 -0.0265 0.2507 0.5225 192LYS HN 995 2.355 7.204 4.232 1.8270 2.0616 -0.6147 192LYS CA 996 2.411 7.097 4.412 -0.7920 0.1385 -0.2131 192LYS HA 997 2.342 7.170 4.453 -0.9717 0.5146 -1.1574 192LYS CB 998 2.343 6.961 4.409 -0.3044 -0.5844 -0.0633 192LYS HB1 999 2.353 6.913 4.509 0.2516 0.1961 0.2651 192LYS HB2 1000 2.407 6.897 4.345 0.8286 -1.7242 2.0992 192LYS CG 1001 2.196 6.952 4.369 -0.1604 -0.0104 -0.3142 192LYS HG1 1002 2.174 7.012 4.278 -0.4428 1.8981 0.9539 192LYS HG2 1003 2.139 7.002 4.450 -2.6979 0.4624 -2.2714 192LYS CD 1004 2.151 6.806 4.353 -0.0074 0.0585 -0.7491 192LYS HD1 1005 2.168 6.751 4.448 -2.2513 -0.6641 -0.7169 192LYS HD2 1006 2.198 6.755 4.266 -0.3815 0.2820 -1.0861 192LYS CE 1007 2.003 6.800 4.332 0.4813 -0.0430 0.1340 192LYS HE1 1008 1.971 6.868 4.250 -0.2594 2.1781 2.1298 192LYS HE2 1009 1.948 6.837 4.422 1.0076 -2.6357 1.6261 192LYS NZ 1010 1.957 6.663 4.293 0.2519 -0.1400 -0.2938 192LYS HZ1 1011 1.862 6.659 4.252 0.0010 -3.5910 0.3363 192LYS HZ2 1012 1.959 6.600 4.376 2.8765 -0.8617 -0.7865 192LYS HZ3 1013 2.022 6.620 4.225 -0.0488 -2.0187 0.5345 192LYS C 1014 2.532 7.105 4.503 -0.1209 0.4537 0.1561 192LYS O 1015 2.558 7.014 4.585 0.4784 0.5918 -0.5414 193ASP N 1016 2.601 7.219 4.494 0.2552 0.1023 -0.5924 193ASP HN 1017 2.554 7.287 4.439 1.0773 0.8134 -0.4404 193ASP CA 1018 2.710 7.264 4.581 -0.0688 -0.0960 0.2534 193ASP HA 1019 2.714 7.371 4.562 -0.7053 0.1710 1.5039 193ASP CB 1020 2.675 7.248 4.732 0.5653 -0.5137 -0.4100 193ASP HB1 1021 2.708 7.150 4.774 1.4085 0.1348 0.4672 193ASP HB2 1022 2.564 7.254 4.741 0.6531 0.7358 -0.0652 193ASP CG 1023 2.725 7.349 4.825 -0.1440 -0.0699 -0.8876 193ASP OD1 1024 2.727 7.471 4.792 0.4550 -0.3067 0.1938 193ASP OD2 1025 2.755 7.311 4.942 -0.2710 -0.2932 0.2044 193ASP C 1026 2.849 7.212 4.539 -0.1763 -0.1432 -0.4705 193ASP O 1027 2.957 7.232 4.606 -0.0372 -0.0396 0.5341 194LEU N 1028 2.852 7.148 4.424 -1.1502 -0.3840 -0.2926 194LEU HN 1029 2.765 7.150 4.375 -0.3574 2.2242 -1.8161 194LEU CA 1030 2.974 7.089 4.365 -0.1670 -0.1713 0.8957 194LEU HA 1031 3.057 7.112 4.429 0.2324 -1.2491 0.7908 194LEU CB 1032 2.963 6.940 4.335 -0.3126 -0.4907 0.3665 194LEU HB1 1033 3.038 6.918 4.256 0.0352 1.0540 0.2495 194LEU HB2 1034 2.863 6.909 4.296 -0.5460 -0.1682 0.6994 194LEU CG 1035 2.984 6.856 4.462 -0.3789 0.7265 -0.0258 194LEU HG 1036 2.900 6.876 4.533 -0.3091 -1.4004 0.7498 194LEU CD1 1037 2.992 6.708 4.426 0.2077 0.3514 0.1831 194LEU HD11 1038 3.076 6.686 4.356 1.5967 0.0751 1.8556 194LEU HD12 1039 2.904 6.680 4.365 0.7880 0.8481 -0.9245 194LEU HD13 1040 2.995 6.639 4.513 -1.4861 1.4135 1.1457 194LEU CD2 1041 3.119 6.893 4.531 -0.0726 0.1004 0.2392 194LEU HD21 1042 3.127 6.816 4.611 1.5589 1.3274 1.3245 194LEU HD22 1043 3.119 6.988 4.588 -1.6463 -1.1631 2.4981 194LEU HD23 1044 3.213 6.892 4.471 0.7330 -1.1164 1.4336 194LEU C 1045 2.993 7.169 4.241 -0.0857 0.1738 0.3206 194LEU O 1046 2.902 7.220 4.175 -0.3000 -0.9076 0.2300 195HSD N 1047 3.123 7.192 4.198 -0.3937 -0.3595 -0.1946 195HSD HN 1048 3.203 7.165 4.251 -0.3900 -0.1228 -0.0793 195HSD CA 1049 3.158 7.261 4.077 0.0625 0.1218 0.1583 195HSD HA 1050 3.082 7.323 4.031 0.7065 -0.1878 -1.3606 195HSD CB 1051 3.286 7.359 4.083 0.2707 0.3305 0.4635 195HSD HB1 1052 3.302 7.413 3.987 1.3205 0.6547 0.8136 195HSD HB2 1053 3.369 7.290 4.110 -1.6430 -2.0367 0.6814 195HSD ND1 1054 3.173 7.567 4.184 0.4358 -0.4485 -0.4315 195HSD HD1 1055 3.092 7.561 4.125 0.1438 -0.4670 -0.0326 195HSD CG 1056 3.270 7.470 4.184 0.1036 0.2845 -0.2084 195HSD CE1 1057 3.208 7.660 4.273 0.8319 0.0522 -0.3077 195HSD HE1 1058 3.151 7.749 4.301 0.4688 0.6235 -2.7102 195HSD NE2 1059 3.323 7.635 4.327 -0.0907 -0.5876 -0.5409 195HSD CD2 1060 3.364 7.514 4.271 -0.3569 -0.1347 -0.7095 195HSD HD2 1061 3.456 7.466 4.301 0.5755 0.8425 -1.8822 195HSD C 1062 3.200 7.155 3.978 0.3985 -0.3877 0.1549 195HSD O 1063 3.294 7.076 3.998 0.0511 0.0285 0.5306 196PHE N 1064 3.132 7.150 3.861 -0.3094 0.2248 -0.5854 196PHE HN 1065 3.060 7.216 3.840 -0.3832 0.1196 -0.6687 196PHE CA 1066 3.166 7.047 3.762 -0.0802 -0.1175 0.3269 196PHE HA 1067 3.235 6.970 3.793 -0.5479 -0.6691 0.0183 196PHE CB 1068 3.033 6.984 3.700 -0.3899 0.0488 0.4956 196PHE HB1 1069 3.057 6.923 3.611 1.7550 0.7162 0.5687 196PHE HB2 1070 2.957 7.060 3.674 -0.0583 0.2436 0.0918 196PHE CG 1071 2.977 6.897 3.811 -0.3624 -0.6565 -0.1421 196PHE CD1 1072 2.876 6.949 3.899 0.4724 -0.5980 -0.3887 196PHE HD1 1073 2.843 7.052 3.902 1.9263 -0.1341 1.1817 196PHE CE1 1074 2.836 6.864 4.008 0.2626 -0.9248 0.1155 196PHE HE1 1075 2.760 6.895 4.078 1.8650 0.9189 1.1166 196PHE CZ 1076 2.890 6.734 4.023 -0.3689 0.7311 -0.2795 196PHE HZ 1077 2.854 6.675 4.106 -0.6153 1.3949 0.0938 196PHE CD2 1078 3.024 6.769 3.822 -0.0511 0.0590 0.1398 196PHE HD2 1079 3.102 6.742 3.753 -0.6992 -0.0054 -0.5755 196PHE CE2 1080 2.987 6.688 3.932 -0.1738 -0.2582 -0.5606 196PHE HE2 1081 3.019 6.586 3.952 -0.1261 -0.2935 -0.8132 196PHE C 1082 3.247 7.116 3.652 -0.2350 0.6727 0.3122 196PHE O 1083 3.217 7.224 3.611 -0.0741 -0.2878 0.3014 197LYS N 1084 3.359 7.051 3.597 0.1974 0.2165 -0.2960 197LYS HN 1085 3.396 6.967 3.635 -0.8365 -0.7895 -1.4136 197LYS CA 1086 3.427 7.089 3.476 0.5487 -0.4053 -0.1530 197LYS HA 1087 3.361 7.148 3.414 0.2687 0.0042 0.5146 197LYS CB 1088 3.563 7.149 3.515 0.0778 -0.5265 0.1736 197LYS HB1 1089 3.628 7.152 3.425 0.8867 1.6012 0.7564 197LYS HB2 1090 3.615 7.072 3.576 1.2662 -1.3343 -1.7881 197LYS CG 1091 3.556 7.292 3.575 -0.7460 0.3661 0.1581 197LYS HG1 1092 3.475 7.292 3.650 -1.6282 -0.2015 -0.7743 197LYS HG2 1093 3.528 7.369 3.499 0.6806 0.5504 -0.2155 197LYS CD 1094 3.690 7.333 3.639 -0.1268 0.1062 0.0295 197LYS HD1 1095 3.768 7.327 3.560 -1.6578 0.5810 -1.5796 197LYS HD2 1096 3.724 7.262 3.717 2.6080 -0.3246 -1.4041 197LYS CE 1097 3.692 7.470 3.699 -0.4955 0.4883 -0.7554 197LYS HE1 1098 3.600 7.484 3.760 -0.0059 -0.1550 0.1529 197LYS HE2 1099 3.689 7.545 3.617 -2.8074 -0.5346 -1.7116 197LYS NZ 1100 3.806 7.479 3.789 0.5477 -0.1381 0.4702 197LYS HZ1 1101 3.800 7.579 3.818 -0.6281 0.0206 -0.2848 197LYS HZ2 1102 3.900 7.464 3.746 -0.1986 1.6695 -2.0549 197LYS HZ3 1103 3.803 7.410 3.866 -2.2355 -0.8800 -0.2026 197LYS C 1104 3.458 6.964 3.408 0.0510 -0.1123 0.5882 197LYS O 1105 3.505 6.866 3.464 0.1760 0.5225 0.3961 198MET N 1106 3.433 6.959 3.273 0.3379 0.5685 0.8897 198MET HN 1107 3.410 7.047 3.232 0.3788 0.4510 0.6134 198MET CA 1108 3.461 6.838 3.192 -0.2155 -0.2803 -0.1246 198MET HA 1109 3.511 6.758 3.244 -0.1990 -0.4427 -0.3898 198MET CB 1110 3.342 6.783 3.111 0.0950 0.4344 -0.4389 198MET HB1 1111 3.358 6.680 3.072 1.0977 0.7346 -0.8407 198MET HB2 1112 3.321 6.848 3.024 -0.1541 0.5583 -0.2885 198MET CG 1113 3.217 6.786 3.193 0.6162 0.1894 0.0654 198MET HG1 1114 3.174 6.888 3.189 -0.5854 -0.3078 -0.0592 198MET HG2 1115 3.229 6.779 3.303 3.0663 -0.9629 -0.1998 198MET SD 1116 3.089 6.668 3.147 -0.0274 0.1454 -0.0028 198MET CE 1117 3.056 6.731 2.982 -0.6681 -1.0295 0.3931 198MET HE1 1118 3.150 6.751 2.926 -0.0805 -0.3892 1.5743 198MET HE2 1119 2.996 6.824 2.986 2.4404 1.0851 1.0410 198MET HE3 1120 2.994 6.672 2.911 0.7478 0.2342 -1.9925 198MET C 1121 3.571 6.886 3.095 0.0785 -0.0482 -0.4100 198MET O 1122 3.556 6.988 3.026 -0.5529 -0.6141 0.4416 199PHE N 1123 3.677 6.805 3.068 -0.1166 -0.3178 -0.1399 199PHE HN 1124 3.680 6.717 3.115 -1.1680 0.2377 1.0268 199PHE CA 1125 3.784 6.844 2.978 -0.4799 0.1149 0.0650 199PHE HA 1126 3.756 6.913 2.900 -1.1743 -0.8210 -0.5297 199PHE CB 1127 3.910 6.882 3.060 0.0318 -0.4384 -0.3771 199PHE HB1 1128 3.871 6.954 3.135 0.0152 0.8680 -1.6015 199PHE HB2 1129 3.975 6.938 2.990 -1.1750 2.1163 0.4384 199PHE CG 1130 3.988 6.772 3.135 0.3937 -0.3257 0.0011 199PHE CD1 1131 4.095 6.701 3.074 -0.3000 0.1280 -0.1269 199PHE HD1 1132 4.118 6.729 2.972 -0.2129 -0.0810 -0.1630 199PHE CE1 1133 4.167 6.602 3.144 -0.8791 0.5423 -0.0881 199PHE HE1 1134 4.253 6.553 3.101 -0.8730 0.9359 -0.5309 199PHE CZ 1135 4.147 6.574 3.276 0.7186 -0.0357 -0.1380 199PHE HZ 1136 4.209 6.503 3.328 0.2027 -0.3714 0.0231 199PHE CD2 1137 3.961 6.743 3.270 0.1027 0.1510 -0.1548 199PHE HD2 1138 3.877 6.792 3.317 0.2013 -0.2394 0.4437 199PHE CE2 1139 4.035 6.642 3.339 -0.6998 0.2713 -0.3796 199PHE HE2 1140 4.004 6.617 3.440 0.0684 -2.1471 -0.6950 199PHE C 1141 3.818 6.724 2.898 0.4896 0.3321 -0.1040 199PHE O 1142 3.806 6.609 2.942 0.3329 -0.3191 0.3295 200ASP N 1143 3.850 6.748 2.767 0.7198 0.6214 -0.4598 200ASP HN 1144 3.857 6.842 2.734 1.8894 0.6978 -0.0386 200ASP CA 1145 3.887 6.644 2.667 0.0724 -0.1395 0.3385 200ASP HA 1146 3.863 6.545 2.703 0.7850 -0.3625 0.2132 200ASP CB 1147 3.795 6.674 2.549 0.6351 -0.0571 0.0442 200ASP HB1 1148 3.819 6.776 2.512 0.3481 0.7634 2.0096 200ASP HB2 1149 3.695 6.667 2.598 -0.7731 -2.0538 -2.8548 200ASP CG 1150 3.792 6.580 2.429 0.2652 -0.1669 0.4323 200ASP OD1 1151 3.725 6.613 2.325 0.3001 0.0433 -0.7268 200ASP OD2 1152 3.862 6.472 2.422 -0.3546 0.0737 0.7823 200ASP C 1153 4.029 6.631 2.621 0.3826 -0.5738 -0.2790 200ASP O 1154 4.097 6.735 2.597 0.4250 -0.0834 0.4762 201VAL N 1155 4.088 6.510 2.615 0.7443 0.2275 -0.0615 201VAL HN 1156 4.039 6.423 2.617 -1.1935 1.2312 -0.9773 201VAL CA 1157 4.232 6.481 2.601 0.9378 0.1219 -0.1133 201VAL HA 1158 4.293 6.570 2.601 -1.4591 1.8567 -0.8518 201VAL CB 1159 4.293 6.381 2.709 0.2401 -0.6111 0.1664 201VAL HB 1160 4.403 6.394 2.706 -0.0265 2.4532 -1.5381 201VAL CG1 1161 4.240 6.449 2.842 -0.6127 -0.3015 -0.6820 201VAL HG11 1162 4.134 6.421 2.862 -0.2139 -0.9579 0.6353 201VAL HG12 1163 4.257 6.558 2.840 0.8130 -0.5042 -2.0072 201VAL HG13 1164 4.298 6.405 2.926 -0.9975 -0.9065 -0.7229 201VAL CG2 1165 4.250 6.236 2.701 0.1552 0.5130 -0.1533 201VAL HG21 1166 4.297 6.185 2.614 2.5988 1.7875 0.3203 201VAL HG22 1167 4.140 6.223 2.708 -0.1453 2.5759 -0.3326 201VAL HG23 1168 4.293 6.182 2.788 0.2004 1.8874 0.7052 201VAL C 1169 4.259 6.424 2.460 0.6053 0.3701 0.1455 201VAL O 1170 4.366 6.377 2.427 -0.6337 -0.1503 -0.4240 202GLY N 1171 4.161 6.432 2.362 -0.0819 0.0823 0.8979 202GLY HN 1172 4.077 6.482 2.380 0.1747 3.2307 -4.5592 202GLY CA 1173 4.167 6.393 2.219 0.3714 -0.0716 -0.3707 202GLY HA1 1174 4.068 6.409 2.179 -0.2733 -0.2154 1.1111 202GLY HA2 1175 4.187 6.287 2.210 1.1470 0.0447 -0.0609 202GLY C 1176 4.267 6.474 2.143 0.3302 0.0249 -0.1778 202GLY O 1177 4.291 6.585 2.179 0.3923 -0.4559 -0.0941 203GLY N 1178 4.323 6.411 2.035 0.2423 -0.1139 -0.0671 203GLY HN 1179 4.282 6.327 2.001 -0.4101 0.7774 -1.5373 203GLY CA 1180 4.394 6.471 1.922 -0.0694 -0.2495 0.2138 203GLY HA1 1181 4.349 6.566 1.896 2.1786 0.5914 -0.9933 203GLY HA2 1182 4.380 6.398 1.844 -3.0130 1.3341 -0.9191 203GLY C 1183 4.537 6.516 1.933 0.1351 -0.4322 0.1154 203GLY O 1184 4.583 6.587 1.845 -0.0875 0.4353 -0.1235 204GLN N 1185 4.606 6.469 2.036 0.2249 -0.1887 0.2329 204GLN HN 1186 4.563 6.419 2.111 1.5093 0.6758 1.6143 204GLN CA 1187 4.736 6.522 2.062 -0.0094 0.1541 -0.0890 204GLN HA 1188 4.726 6.629 2.075 -3.2054 -0.2779 2.4968 204GLN CB 1189 4.764 6.479 2.207 0.2287 -0.1477 -0.2523 204GLN HB1 1190 4.857 6.527 2.244 -0.6582 1.9574 -0.6287 204GLN HB2 1191 4.779 6.369 2.215 3.5666 0.2499 0.2942 204GLN CG 1192 4.658 6.511 2.317 -0.2010 -0.3823 0.4102 204GLN HG1 1193 4.700 6.475 2.413 0.5102 0.2625 0.3502 204GLN HG2 1194 4.560 6.465 2.291 -0.8004 0.4995 1.0210 204GLN CD 1195 4.645 6.668 2.319 0.3138 0.0243 0.2327 204GLN OE1 1196 4.738 6.744 2.344 0.1185 -0.1439 -0.0671 204GLN NE2 1197 4.519 6.716 2.302 0.8405 0.9380 -0.3566 204GLN HE21 1198 4.444 6.652 2.287 -0.4236 2.4266 -0.6250 204GLN HE22 1199 4.495 6.804 2.344 -1.8452 -0.5088 1.3889 204GLN C 1200 4.858 6.486 1.963 -0.5989 0.3877 0.3886 204GLN O 1201 4.959 6.556 1.952 0.3110 0.6263 -0.5598 205ARG N 1202 4.839 6.370 1.888 0.0674 0.3810 -0.5649 205ARG HN 1203 4.764 6.307 1.910 -0.4391 0.4228 -2.0769 205ARG CA 1204 4.931 6.327 1.779 0.5745 -0.4475 -0.3871 205ARG HA 1205 4.879 6.250 1.726 -0.5228 2.0856 -3.3067 205ARG CB 1206 4.959 6.433 1.678 -0.7282 0.0100 0.3273 205ARG HB1 1207 5.021 6.395 1.594 0.1439 0.4157 0.7652 205ARG HB2 1208 5.018 6.517 1.723 0.4486 -1.3825 1.4781 205ARG CG 1209 4.830 6.494 1.613 0.1282 0.7574 0.4890 205ARG HG1 1210 4.882 6.557 1.538 0.9748 1.1074 1.3483 205ARG HG2 1211 4.768 6.545 1.690 -0.6304 -0.3967 0.6655 205ARG CD 1212 4.742 6.395 1.547 -0.7232 0.2144 0.1971 205ARG HD1 1213 4.701 6.334 1.630 -1.3851 -1.6717 -1.4367 205ARG HD2 1214 4.793 6.336 1.468 1.0711 1.1177 0.6188 205ARG NE 1215 4.623 6.474 1.484 -0.5640 0.0032 0.1159 205ARG HE 1216 4.641 6.557 1.432 -0.3164 -0.8651 -1.2406 205ARG CZ 1217 4.498 6.455 1.522 -0.2899 0.5382 -0.1192 205ARG NH1 1218 4.444 6.335 1.540 0.2540 0.6768 0.3796 205ARG HH11 1219 4.494 6.250 1.528 -0.5782 -0.4977 3.9333 205ARG HH12 1220 4.349 6.327 1.570 -0.1647 1.4081 -0.7060 205ARG NH2 1221 4.414 6.552 1.504 0.1690 -0.0495 -0.0272 205ARG HH21 1222 4.448 6.639 1.468 0.6856 -0.6892 -1.1395 205ARG HH22 1223 4.316 6.532 1.512 -0.2225 1.9054 0.4221 205ARG C 1224 5.043 6.256 1.827 -0.1734 0.0661 0.0300 205ARG O 1225 5.062 6.136 1.800 0.5201 0.3597 0.0656 206SER N 1226 5.129 6.329 1.901 -0.2236 0.1503 0.5540 206SER HN 1227 5.114 6.427 1.917 0.9355 0.8096 -1.8714 206SER CA 1228 5.254 6.287 1.971 0.9359 -0.1875 0.2802 206SER HA 1229 5.326 6.248 1.901 0.2066 -3.4027 1.1293 206SER CB 1230 5.328 6.403 2.039 0.1619 0.4158 0.7392 206SER HB1 1231 5.434 6.375 2.055 -0.2369 -0.5963 1.7171 206SER HB2 1232 5.295 6.447 2.135 0.1371 1.0021 0.4664 206SER OG 1233 5.348 6.511 1.945 0.3759 -0.3178 -0.1190 206SER HG1 1234 5.386 6.482 1.862 -1.0347 -1.4176 -0.4204 206SER C 1235 5.223 6.174 2.072 -0.5069 0.2113 0.3486 206SER O 1236 5.118 6.177 2.131 -0.2666 0.0762 -0.0989 207GLU N 1237 5.319 6.084 2.105 0.1635 0.8851 0.2448 207GLU HN 1238 5.406 6.085 2.056 1.2423 0.4610 2.0405 207GLU CA 1239 5.315 5.970 2.203 -0.3345 -0.4553 0.2204 207GLU HA 1240 5.228 5.913 2.175 0.3969 -0.9803 -1.0744 207GLU CB 1241 5.443 5.879 2.200 0.1035 -0.7184 0.6759 207GLU HB1 1242 5.407 5.791 2.257 -1.8171 -1.5364 -1.6373 207GLU HB2 1243 5.514 5.944 2.256 0.5164 0.5209 -1.2159 207GLU CG 1244 5.507 5.822 2.074 0.0939 0.2680 0.3384 207GLU HG1 1245 5.482 5.902 2.001 -0.1026 1.5796 1.7780 207GLU HG2 1246 5.464 5.724 2.046 1.4957 -0.1634 -0.4051 207GLU CD 1247 5.663 5.808 2.075 -0.7096 -0.0992 0.0750 207GLU OE1 1248 5.723 5.793 1.964 -0.3010 -0.7167 -0.3208 207GLU OE2 1249 5.718 5.811 2.188 -1.2547 -0.4519 0.2071 207GLU C 1250 5.295 6.009 2.343 0.3409 0.1200 -0.6737 207GLU O 1251 5.318 6.123 2.387 -0.0364 0.1962 0.2527 208ARG N 1252 5.233 5.915 2.422 -0.0378 0.2042 0.6207 208ARG HN 1253 5.211 5.822 2.393 -1.6933 1.1311 -1.3834 208ARG CA 1254 5.161 5.953 2.542 0.7984 -0.1746 -0.9155 208ARG HA 1255 5.099 6.040 2.527 -0.9202 -1.0342 0.7731 208ARG CB 1256 5.067 5.840 2.583 0.3973 0.0364 0.4856 208ARG HB1 1257 5.033 5.860 2.687 -0.1205 -1.6220 0.6596 208ARG HB2 1258 5.128 5.747 2.593 0.5936 0.0648 -0.3534 208ARG CG 1259 4.944 5.821 2.491 -0.1485 -0.0650 -0.3202 208ARG HG1 1260 4.977 5.847 2.388 -0.2572 -1.4756 -0.7403 208ARG HG2 1261 4.869 5.898 2.519 0.4573 0.5622 -0.4059 208ARG CD 1262 4.872 5.685 2.501 0.3192 -0.1253 -0.1354 208ARG HD1 1263 4.847 5.654 2.605 1.0180 -2.0171 -0.4963 208ARG HD2 1264 4.926 5.600 2.455 1.9870 0.4877 0.6294 208ARG NE 1265 4.747 5.702 2.426 -0.1191 -0.4561 -0.1005 208ARG HE 1266 4.752 5.735 2.331 0.3960 -0.3433 -0.0365 208ARG CZ 1267 4.627 5.718 2.479 0.2930 0.3160 0.4183 208ARG NH1 1268 4.592 5.667 2.598 -0.2443 -0.0571 0.1985 208ARG HH11 1269 4.645 5.593 2.640 -1.0663 -2.0440 -1.9905 208ARG HH12 1270 4.499 5.664 2.634 0.2911 1.2942 1.8193 208ARG NH2 1271 4.525 5.771 2.409 0.6912 0.0117 0.9678 208ARG HH21 1272 4.545 5.808 2.318 -0.2783 -1.0932 0.2873 208ARG HH22 1273 4.438 5.781 2.456 -0.1726 -2.9731 0.2001 208ARG C 1274 5.242 6.001 2.657 0.6185 0.4154 0.6200 208ARG O 1275 5.196 6.087 2.732 -0.5461 -0.3348 0.1194 209LYS N 1276 5.365 5.949 2.681 0.6772 0.6425 1.0676 209LYS HN 1277 5.403 5.893 2.608 0.5807 -0.3009 1.7290 209LYS CA 1278 5.451 5.995 2.793 -0.2553 0.5840 0.3715 209LYS HA 1279 5.403 5.974 2.887 -1.3731 -1.0673 -0.5380 209LYS CB 1280 5.584 5.916 2.780 0.8896 -0.0312 0.8563 209LYS HB1 1281 5.563 5.809 2.800 1.6929 -0.9731 -2.6294 209LYS HB2 1282 5.652 5.953 2.859 -1.1231 2.4682 1.5535 209LYS CG 1283 5.640 5.921 2.640 0.0726 0.0289 0.4945 209LYS HG1 1284 5.633 6.021 2.592 -0.1603 0.2993 1.0738 209LYS HG2 1285 5.588 5.852 2.570 -0.3167 -0.8258 1.6019 209LYS CD 1286 5.785 5.870 2.639 1.1601 -0.0149 0.1867 209LYS HD1 1287 5.774 5.764 2.668 -1.0278 0.7523 2.5970 209LYS HD2 1288 5.842 5.918 2.721 1.3357 1.1698 -0.5945 209LYS CE 1289 5.866 5.894 2.507 0.7032 -0.9599 -0.1297 209LYS HE1 1290 5.895 6.001 2.510 0.2370 -0.8037 -0.8077 209LYS HE2 1291 5.804 5.877 2.416 -1.4664 -0.9146 1.2553 209LYS NZ 1292 5.990 5.819 2.505 0.1875 0.5028 -0.1043 209LYS HZ1 1293 5.971 5.718 2.513 0.1208 0.2374 -2.6491 209LYS HZ2 1294 6.056 5.850 2.579 -2.1798 0.0493 2.3743 209LYS HZ3 1295 6.047 5.836 2.419 2.8424 -2.9960 0.7617 209LYS C 1296 5.484 6.140 2.792 0.1134 -0.2547 -0.1541 209LYS O 1297 5.513 6.198 2.892 -0.0702 -0.5504 -0.6588 210LYS N 1298 5.470 6.205 2.679 0.0450 -0.1972 0.2235 210LYS HN 1299 5.441 6.160 2.595 0.0550 1.4640 -0.7300 210LYS CA 1300 5.489 6.348 2.659 0.8113 0.3211 -0.1343 210LYS HA 1301 5.584 6.365 2.708 0.2988 0.8758 0.6987 210LYS CB 1302 5.511 6.374 2.501 -0.1939 -0.5123 0.6834 210LYS HB1 1303 5.508 6.483 2.483 -1.3898 -0.2764 2.1866 210LYS HB2 1304 5.419 6.337 2.452 -0.9488 1.2413 0.7057 210LYS CG 1305 5.630 6.289 2.438 0.0769 -0.0225 0.5496 210LYS HG1 1306 5.654 6.332 2.338 -1.2221 -2.8012 -1.0968 210LYS HG2 1307 5.593 6.185 2.428 -0.1673 -0.2746 3.3138 210LYS CD 1308 5.764 6.279 2.508 -0.1951 -0.3509 0.5414 210LYS HD1 1309 5.838 6.221 2.447 1.4780 1.4736 0.7388 210LYS HD2 1310 5.750 6.227 2.605 1.8819 -0.6787 0.7069 210LYS CE 1311 5.834 6.411 2.550 -0.0318 -0.0332 -0.3948 210LYS HE1 1312 5.776 6.473 2.622 2.9889 -0.9327 3.1328 210LYS HE2 1313 5.876 6.468 2.465 2.4080 0.5821 1.1240 210LYS NZ 1314 5.959 6.389 2.629 -0.4052 -0.1162 -0.1962 210LYS HZ1 1315 5.995 6.480 2.665 1.2465 -1.6921 2.4649 210LYS HZ2 1316 6.023 6.357 2.553 -0.1336 0.5157 -0.2364 210LYS HZ3 1317 5.943 6.326 2.710 -1.1617 0.5588 0.1850 210LYS C 1318 5.386 6.439 2.716 0.4144 0.3755 0.6346 210LYS O 1319 5.418 6.558 2.728 -0.1159 -0.2493 0.3301 211TRP N 1320 5.262 6.388 2.746 0.3067 0.7054 -0.0074 211TRP HN 1321 5.234 6.295 2.729 0.3484 0.5725 0.6404 211TRP CA 1322 5.149 6.474 2.785 0.5644 0.3986 0.2575 211TRP HA 1323 5.184 6.564 2.832 -0.0175 0.2891 0.9286 211TRP CB 1324 5.068 6.531 2.663 0.1219 0.6095 -0.0620 211TRP HB1 1325 5.125 6.613 2.615 0.1186 1.6412 1.6354 211TRP HB2 1326 4.979 6.586 2.701 -0.2437 -1.0434 1.5995 211TRP CG 1327 5.034 6.434 2.548 -0.9065 -0.4205 0.3186 211TRP CD1 1328 5.099 6.414 2.433 -0.1844 0.1354 0.2881 211TRP HD1 1329 5.188 6.470 2.406 -0.1435 0.9417 1.9214 211TRP NE1 1330 5.040 6.316 2.360 0.2371 0.1695 -0.5426 211TRP HE1 1331 5.064 6.271 2.276 -3.8340 -2.0435 -0.7562 211TRP CE2 1332 4.928 6.278 2.421 0.0310 -0.3433 -0.2427 211TRP CD2 1333 4.915 6.353 2.542 0.5249 0.2931 -0.1569 211TRP CE3 1334 4.818 6.322 2.633 -0.4244 -0.9495 -0.6634 211TRP HE3 1335 4.797 6.374 2.725 -2.6944 -3.2310 0.2188 211TRP CZ3 1336 4.726 6.224 2.602 0.2796 0.8357 0.5198 211TRP HZ3 1337 4.649 6.206 2.676 -0.2408 -1.3237 -0.4626 211TRP CZ2 1338 4.833 6.180 2.390 0.4359 0.2880 -0.2525 211TRP HZ2 1339 4.827 6.130 2.295 -1.6194 -0.6493 0.3000 211TRP CH2 1340 4.733 6.156 2.484 -0.0393 0.4840 -0.1555 211TRP HH2 1341 4.667 6.072 2.465 -1.0799 1.1829 0.2908 211TRP C 1342 5.059 6.415 2.896 -0.4297 0.7426 -0.3238 211TRP O 1343 4.981 6.488 2.952 0.6198 -0.3606 -0.2503 212ILE N 1344 5.056 6.280 2.920 0.2618 0.3506 0.0161 212ILE HN 1345 5.100 6.233 2.844 0.5323 0.1924 0.2724 212ILE CA 1346 4.956 6.207 2.997 -0.2956 -0.0014 -0.1668 212ILE HA 1347 4.858 6.249 2.976 0.4721 3.0634 1.7708 212ILE CB 1348 4.933 6.062 2.945 0.1483 0.2675 -1.0598 212ILE HB 1349 4.938 6.077 2.835 -1.2813 -0.6408 -1.2890 212ILE CG2 1350 5.041 5.967 2.998 -0.4465 0.0131 -0.1006 212ILE HG21 1351 5.140 6.017 3.007 -0.5544 -0.0122 1.6230 212ILE HG22 1352 5.051 5.874 2.939 -0.6040 -0.5830 0.7992 212ILE HG23 1353 5.024 5.927 3.100 1.1139 -1.1214 -0.2580 212ILE CG1 1354 4.793 6.010 2.981 0.1923 0.2678 0.5471 212ILE HG11 1355 4.720 6.093 2.966 0.9727 0.9159 0.2477 212ILE HG12 1356 4.780 5.987 3.089 -2.7710 0.7838 0.3939 212ILE CD 1357 4.754 5.885 2.897 0.7273 1.0666 -0.3053 212ILE HD1 1358 4.823 5.801 2.921 -0.9513 -0.1385 0.6299 212ILE HD2 1359 4.731 5.903 2.790 -0.2003 0.4385 -0.2320 212ILE HD3 1360 4.653 5.856 2.935 0.1061 1.7581 -1.4000 212ILE C 1361 4.974 6.205 3.148 0.0200 -0.2255 0.3141 212ILE O 1362 4.881 6.188 3.228 -0.0843 0.1533 -0.5976 213HSD N 1363 5.098 6.239 3.196 0.5524 0.2924 0.8350 213HSD HN 1364 5.163 6.268 3.127 -1.5924 1.8361 -0.6658 213HSD CA 1365 5.125 6.241 3.337 -0.7200 0.2753 0.1290 213HSD HA 1366 5.060 6.168 3.381 -2.0740 0.3576 -1.6444 213HSD CB 1367 5.269 6.182 3.370 0.7681 -0.0224 0.1602 213HSD HB1 1368 5.266 6.160 3.479 -0.2388 1.6759 0.5143 213HSD HB2 1369 5.335 6.266 3.339 -1.3873 1.4843 -0.5579 213HSD ND1 1370 5.221 5.948 3.343 -0.2317 0.2158 0.0799 213HSD HD1 1371 5.151 5.939 3.414 0.2991 0.1603 0.6019 213HSD CG 1372 5.276 6.068 3.298 0.3215 0.4729 0.6969 213HSD CE1 1373 5.256 5.852 3.253 -0.6505 -0.1677 0.2667 213HSD HE1 1374 5.252 5.747 3.282 -0.1764 0.3229 2.3036 213HSD NE2 1375 5.336 5.903 3.162 -0.6476 -0.4777 -0.5229 213HSD CD2 1376 5.355 6.037 3.190 -0.0135 -0.6308 -0.1893 213HSD HD2 1377 5.429 6.091 3.132 -0.5198 -2.2149 -2.4411 213HSD C 1378 5.092 6.379 3.408 0.1852 0.3075 -0.4887 213HSD O 1379 5.110 6.400 3.533 -0.3030 0.0241 0.2644 214CYS N 1380 5.038 6.480 3.334 -0.2786 -0.1934 0.1424 214CYS HN 1381 5.042 6.475 3.235 -0.0691 0.3696 0.1176 214CYS CA 1382 4.974 6.601 3.384 -0.2017 -0.0005 0.1278 214CYS HA 1383 5.041 6.659 3.446 2.7914 -2.1563 -0.9036 214CYS CB 1384 4.924 6.692 3.262 0.0670 -0.1887 -0.0137 214CYS HB1 1385 4.890 6.791 3.299 0.2496 0.1282 -0.6747 214CYS HB2 1386 4.850 6.636 3.201 0.3988 -0.9285 0.2416 214CYS SG 1387 5.063 6.736 3.155 0.5558 0.5496 0.0849 214CYS HG1 1388 5.034 6.662 3.049 1.8666 0.7217 -0.4147 214CYS C 1389 4.853 6.567 3.458 -0.1098 0.8970 -0.0141 214CYS O 1390 4.825 6.625 3.561 0.0151 -0.4947 0.0753 215PHE N 1391 4.789 6.461 3.418 0.6804 0.3778 -1.2052 215PHE HN 1392 4.824 6.401 3.347 1.7347 -0.7135 0.1992 215PHE CA 1393 4.646 6.445 3.463 0.1869 0.0973 -0.8708 215PHE HA 1394 4.605 6.543 3.481 1.0915 0.2182 0.7510 215PHE CB 1395 4.562 6.363 3.370 0.6630 0.3008 0.3891 215PHE HB1 1396 4.452 6.368 3.385 0.6753 2.8472 0.0323 215PHE HB2 1397 4.591 6.255 3.370 0.0943 0.0926 -1.9368 215PHE CG 1398 4.586 6.413 3.232 -0.6048 0.3053 0.2837 215PHE CD1 1399 4.615 6.335 3.123 0.3170 -0.0587 -0.6635 215PHE HD1 1400 4.610 6.228 3.141 -0.5709 0.3244 1.8353 215PHE CE1 1401 4.605 6.380 2.988 -0.4787 0.0826 0.5632 215PHE HE1 1402 4.604 6.318 2.900 0.9349 1.4782 -0.4960 215PHE CZ 1403 4.592 6.521 2.966 0.0841 0.0334 0.5144 215PHE HZ 1404 4.608 6.550 2.864 -3.1892 -0.3147 -0.2143 215PHE CD2 1405 4.561 6.543 3.203 -0.5491 -0.2571 -0.4571 215PHE HD2 1406 4.538 6.607 3.287 -3.3595 -1.0965 -0.5069 215PHE CE2 1407 4.578 6.605 3.078 -0.1492 -0.4572 -0.5786 215PHE HE2 1408 4.572 6.713 3.071 2.0907 -0.2395 0.0121 215PHE C 1409 4.644 6.381 3.603 -0.0301 -0.1736 0.4012 215PHE O 1410 4.671 6.265 3.611 0.2023 -0.0517 0.3028 216GLU N 1411 4.614 6.458 3.710 0.1173 -0.1099 0.2388 216GLU HN 1412 4.634 6.556 3.704 3.3019 -0.6322 0.3509 216GLU CA 1413 4.586 6.403 3.840 -0.4116 -0.0966 0.3601 216GLU HA 1414 4.567 6.297 3.839 1.0375 -0.4526 2.6840 216GLU CB 1415 4.704 6.429 3.942 -0.0712 0.8836 0.1701 216GLU HB1 1416 4.671 6.392 4.041 2.4150 0.7373 1.0208 216GLU HB2 1417 4.715 6.540 3.945 -0.1247 0.9033 -0.2404 216GLU CG 1418 4.835 6.363 3.888 -0.2652 -0.2008 0.4970 216GLU HG1 1419 4.874 6.430 3.808 -0.5622 -0.5166 0.0816 216GLU HG2 1420 4.809 6.262 3.850 -2.6662 0.9058 -1.0436 216GLU CD 1421 4.937 6.335 3.998 -0.0958 0.6476 0.1089 216GLU OE1 1422 4.918 6.243 4.081 -0.0336 -0.4015 -0.1147 216GLU OE2 1423 5.049 6.395 3.996 -0.4020 -0.6915 0.6616 216GLU C 1424 4.462 6.471 3.898 -0.3927 -1.1342 -0.2896 216GLU O 1425 4.431 6.582 3.847 1.0355 0.4375 -0.2764 217GLY N 1426 4.392 6.414 3.992 0.2420 -0.5348 0.4600 217GLY HN 1427 4.407 6.318 4.016 -1.9505 -1.2664 -0.8565 217GLY CA 1428 4.268 6.477 4.028 1.1240 -0.2776 0.0902 217GLY HA1 1429 4.287 6.584 4.023 -0.4526 0.0948 1.2327 217GLY HA2 1430 4.240 6.442 4.126 2.1675 -0.5390 0.3058 217GLY C 1431 4.160 6.467 3.920 0.5007 0.0234 -0.1815 217GLY O 1432 4.067 6.547 3.912 0.0047 -0.0974 0.4461 218VAL N 1433 4.167 6.355 3.844 -0.0159 -0.1187 0.3818 218VAL HN 1434 4.254 6.307 3.841 0.7022 1.2117 -1.4865 218VAL CA 1435 4.059 6.316 3.755 0.6484 0.4781 -0.2086 218VAL HA 1436 4.008 6.406 3.723 2.1949 1.0351 -1.2208 218VAL CB 1437 4.101 6.234 3.631 -0.1185 -0.1804 0.0846 218VAL HB 1438 4.146 6.135 3.654 -1.5376 -1.8983 -3.7113 218VAL CG1 1439 3.984 6.222 3.525 -0.1438 -0.1028 -0.3514 218VAL HG11 1440 4.029 6.172 3.436 -1.6742 1.5674 -2.1602 218VAL HG12 1441 3.935 6.318 3.498 -0.8245 -0.6509 -1.1004 218VAL HG13 1442 3.908 6.153 3.567 1.3807 -1.5727 0.1278 218VAL CG2 1443 4.209 6.320 3.566 0.2977 -0.5969 -0.9330 218VAL HG21 1444 4.236 6.285 3.464 -0.6865 1.2605 -1.8694 218VAL HG22 1445 4.304 6.314 3.623 0.8504 -1.1039 -1.8999 218VAL HG23 1446 4.180 6.427 3.558 0.8946 -0.4159 -0.7217 218VAL C 1447 3.958 6.238 3.842 0.9255 -0.5915 0.4530 218VAL O 1448 3.981 6.127 3.882 0.2714 0.6682 -0.0036 219THR N 1449 3.840 6.292 3.870 0.6250 -0.2559 0.2121 219THR HN 1450 3.824 6.381 3.828 0.6337 -1.7931 -3.4127 219THR CA 1451 3.735 6.218 3.938 0.2184 0.0247 0.0204 219THR HA 1452 3.789 6.190 4.027 -0.8741 -0.0541 0.6718 219THR CB 1453 3.621 6.315 3.986 -0.3501 -0.0477 -0.2190 219THR HB 1454 3.580 6.378 3.904 -0.6209 0.2251 0.1165 219THR OG1 1455 3.665 6.405 4.091 0.1139 0.0777 0.9760 219THR HG1 1456 3.731 6.460 4.049 -1.6152 0.1167 -2.0529 219THR CG2 1457 3.509 6.236 4.053 0.3126 -0.2795 -0.0241 219THR HG21 1458 3.482 6.160 3.977 0.8937 0.8091 -1.3585 219THR HG22 1459 3.423 6.292 4.096 0.4981 1.0950 -1.3431 219THR HG23 1460 3.556 6.163 4.122 -1.5882 -1.6097 -0.0527 219THR C 1461 3.687 6.094 3.873 0.5482 0.7392 0.1681 219THR O 1462 3.692 5.982 3.931 0.3398 0.2332 0.7054 220ALA N 1463 3.649 6.096 3.748 0.1330 0.0014 -0.2900 220ALA HN 1464 3.648 6.181 3.697 -2.4906 -0.8288 -1.7867 220ALA CA 1465 3.583 5.986 3.679 0.0757 -0.0935 0.0874 220ALA HA 1466 3.644 5.897 3.689 0.8134 0.3409 -0.5123 220ALA CB 1467 3.434 5.972 3.733 -0.1991 0.4134 0.1577 220ALA HB1 1468 3.364 6.035 3.673 1.5919 0.1433 -2.3515 220ALA HB2 1469 3.426 6.004 3.839 -0.6919 -0.2684 0.3366 220ALA HB3 1470 3.400 5.868 3.712 1.0446 -0.1355 0.7735 220ALA C 1471 3.590 6.012 3.523 -0.4465 -0.0841 0.4327 220ALA O 1472 3.615 6.123 3.480 0.2473 0.2589 0.6806 221ILE N 1473 3.568 5.910 3.444 0.3099 -0.4078 0.3208 221ILE HN 1474 3.556 5.818 3.481 -1.2581 0.1051 1.1870 221ILE CA 1475 3.567 5.907 3.304 0.4394 -0.6498 -0.2758 221ILE HA 1476 3.594 6.000 3.257 -0.8946 -0.2318 -0.2525 221ILE CB 1477 3.660 5.794 3.267 -0.0634 0.5037 0.2928 221ILE HB 1478 3.644 5.698 3.320 -0.1250 1.2013 1.5747 221ILE CG2 1479 3.642 5.767 3.116 0.1491 0.4349 0.3242 221ILE HG21 1480 3.700 5.680 3.080 1.7013 1.5872 -0.0755 221ILE HG22 1481 3.676 5.857 3.061 -0.4734 1.0592 0.9239 221ILE HG23 1482 3.536 5.750 3.085 0.2803 0.8166 -0.3444 221ILE CG1 1483 3.809 5.831 3.290 -0.1472 -0.8906 0.2233 221ILE HG11 1484 3.809 5.873 3.393 -1.3769 -0.3569 0.0261 221ILE HG12 1485 3.837 5.920 3.229 -0.4530 0.0891 1.4594 221ILE CD 1486 3.910 5.718 3.276 -0.4471 0.6486 0.8644 221ILE HD1 1487 4.009 5.754 3.313 -0.3394 -0.3914 1.6695 221ILE HD2 1488 3.920 5.676 3.174 0.9649 -2.4536 2.1376 221ILE HD3 1489 3.890 5.626 3.336 -1.1456 0.1452 -0.1248 221ILE C 1490 3.426 5.882 3.261 -0.2298 0.4503 -0.2044 221ILE O 1491 3.363 5.780 3.297 0.0012 -0.0091 -0.0895 222ILE N 1492 3.377 5.971 3.179 -0.5008 0.4663 -0.6742 222ILE HN 1493 3.440 6.043 3.150 -1.4835 1.7676 0.3154 222ILE CA 1494 3.246 5.956 3.120 0.6169 -0.2520 -0.4486 222ILE HA 1495 3.190 5.889 3.184 1.6381 1.1025 1.9991 222ILE CB 1496 3.163 6.082 3.116 -0.6652 -0.5858 -0.3002 222ILE HB 1497 3.210 6.154 3.045 1.3151 1.2316 2.6653 222ILE CG2 1498 3.013 6.057 3.087 -0.7055 0.8229 0.7593 222ILE HG21 1499 2.966 6.148 3.042 0.8330 -0.2739 -3.6131 222ILE HG22 1500 2.946 6.027 3.170 -1.0917 -0.2220 0.0897 222ILE HG23 1501 3.004 5.984 3.004 0.1925 0.6973 0.7709 222ILE CG1 1502 3.179 6.146 3.260 0.5995 0.2131 0.1657 222ILE HG11 1503 3.285 6.175 3.271 0.8123 -0.1219 -0.8561 222ILE HG12 1504 3.148 6.072 3.337 3.2164 -0.1630 0.9365 222ILE CD 1505 3.077 6.263 3.281 -0.9914 0.0992 -0.1982 222ILE HD1 1506 2.981 6.220 3.318 -1.0208 1.3620 1.3328 222ILE HD2 1507 3.052 6.309 3.183 0.0471 1.6015 0.2208 222ILE HD3 1508 3.124 6.337 3.349 0.3402 -2.5614 2.0152 222ILE C 1509 3.260 5.901 2.982 0.8609 -0.2488 -0.2706 222ILE O 1510 3.332 5.951 2.899 0.2531 -0.2107 0.0566 223PHE N 1511 3.184 5.791 2.956 -0.4094 0.0054 1.1359 223PHE HN 1512 3.132 5.744 3.027 -0.6412 -1.4492 0.0418 223PHE CA 1513 3.186 5.718 2.824 0.1129 0.3244 -0.5698 223PHE HA 1514 3.255 5.757 2.750 2.1127 -0.0738 0.9980 223PHE CB 1515 3.220 5.572 2.863 0.5025 -0.4465 -0.8339 223PHE HB1 1516 3.146 5.529 2.934 1.2328 1.4823 1.2005 223PHE HB2 1517 3.307 5.575 2.931 0.0490 -2.1624 -0.1231 223PHE CG 1518 3.247 5.471 2.750 -0.8656 0.0588 0.0101 223PHE CD1 1519 3.251 5.334 2.791 0.6263 0.3772 -0.6283 223PHE HD1 1520 3.241 5.303 2.894 2.5447 0.5927 -0.3393 223PHE CE1 1521 3.257 5.237 2.689 -0.8741 0.3249 -0.3883 223PHE HE1 1522 3.247 5.132 2.712 2.5058 -0.2987 -1.2633 223PHE CZ 1523 3.268 5.274 2.552 -0.2323 -0.5350 0.2605 223PHE HZ 1524 3.257 5.199 2.475 -1.4845 1.1266 -1.2817 223PHE CD2 1525 3.264 5.508 2.613 0.7178 0.4102 -0.8385 223PHE HD2 1526 3.270 5.613 2.586 1.6228 0.4628 -0.4635 223PHE CE2 1527 3.272 5.412 2.513 -0.7628 0.2001 -1.0381 223PHE HE2 1528 3.271 5.440 2.409 3.7563 -1.1939 -1.6651 223PHE C 1529 3.041 5.728 2.775 0.1562 0.3511 0.2226 223PHE O 1530 2.947 5.725 2.854 -0.5858 0.2269 -0.5109 224CYS N 1531 3.021 5.744 2.641 -0.1339 0.3503 -0.4652 224CYS HN 1532 3.099 5.763 2.581 1.2766 2.5440 1.8907 224CYS CA 1533 2.892 5.753 2.578 -0.0792 -0.3190 0.0554 224CYS HA 1534 2.820 5.716 2.650 1.2524 -1.5605 0.8077 224CYS CB 1535 2.847 5.892 2.539 -0.4269 0.2391 0.2109 224CYS HB1 1536 2.920 5.938 2.470 -1.7734 1.4895 -0.4606 224CYS HB2 1537 2.848 5.948 2.636 0.2519 0.5125 0.0457 224CYS SG 1538 2.683 5.893 2.448 -0.0916 -0.0506 0.0083 224CYS HG1 1539 2.747 5.874 2.333 1.0757 1.1857 0.4308 224CYS C 1540 2.885 5.642 2.473 -0.9103 -0.4138 0.8717 224CYS O 1541 2.963 5.646 2.372 -0.9900 0.1514 0.5714 225VAL N 1542 2.793 5.545 2.496 0.6224 -0.1213 -0.7287 225VAL HN 1543 2.725 5.545 2.569 0.2348 -1.0481 -1.0806 225VAL CA 1544 2.764 5.446 2.387 -0.1148 -0.4276 0.5259 225VAL HA 1545 2.837 5.458 2.309 1.4357 2.1625 2.2462 225VAL CB 1546 2.773 5.296 2.437 -0.2199 -0.9283 0.1843 225VAL HB 1547 2.761 5.309 2.547 1.1107 1.6315 0.1202 225VAL CG1 1548 2.669 5.198 2.384 0.5232 0.1113 -0.2541 225VAL HG11 1549 2.683 5.094 2.421 -2.1058 -0.6949 -1.3095 225VAL HG12 1550 2.684 5.185 2.275 2.2583 -0.3081 0.0011 225VAL HG13 1551 2.566 5.228 2.410 0.9197 -0.2351 1.9279 225VAL CG2 1552 2.922 5.244 2.421 0.1499 -0.7907 0.3473 225VAL HG21 1553 2.941 5.213 2.316 -0.3815 -0.4880 0.1567 225VAL HG22 1554 2.926 5.153 2.484 0.3854 -1.2763 -0.3579 225VAL HG23 1555 3.000 5.315 2.458 0.8760 -1.4373 0.0844 225VAL C 1556 2.628 5.472 2.318 -0.0218 -0.0442 0.2624 225VAL O 1557 2.525 5.500 2.379 0.7604 -0.5184 0.1890 226ALA N 1558 2.632 5.476 2.179 0.8223 -0.4371 -0.0805 226ALA HN 1559 2.718 5.465 2.131 0.4075 -1.8694 -0.5406 226ALA CA 1560 2.516 5.503 2.096 0.0949 0.9328 0.0867 226ALA HA 1561 2.422 5.494 2.148 -0.8165 -0.2092 -1.6328 226ALA CB 1562 2.533 5.636 2.020 -0.4043 -0.7894 0.3436 226ALA HB1 1563 2.462 5.644 1.935 -0.9567 1.1424 0.9266 226ALA HB2 1564 2.635 5.660 1.984 -1.3082 1.9811 -0.6230 226ALA HB3 1565 2.522 5.718 2.095 0.1481 -0.4526 0.0633 226ALA C 1566 2.521 5.385 1.996 -0.1668 0.1135 -0.0259 226ALA O 1567 2.631 5.357 1.942 -0.6900 -0.0462 0.2566 227LEU N 1568 2.413 5.307 1.969 0.2579 -0.1513 0.1581 227LEU HN 1569 2.320 5.319 2.001 0.4137 0.0612 0.5393 227LEU CA 1570 2.432 5.181 1.892 -0.5250 0.7480 0.4953 227LEU HA 1571 2.531 5.141 1.883 -0.8154 0.3554 -1.8090 227LEU CB 1572 2.343 5.065 1.949 0.1274 -0.4356 -0.3815 227LEU HB1 1573 2.353 4.973 1.887 -0.5152 -0.3550 -0.6066 227LEU HB2 1574 2.237 5.097 1.944 0.2288 -0.1898 -1.0568 227LEU CG 1575 2.368 5.025 2.099 0.1586 -0.0363 -0.0009 227LEU HG 1576 2.358 5.115 2.164 0.1842 0.5092 -0.7400 227LEU CD1 1577 2.273 4.906 2.133 0.4135 0.1471 0.4709 227LEU HD11 1578 2.294 4.829 2.057 -1.3233 1.7803 -1.8043 227LEU HD12 1579 2.167 4.931 2.108 0.6515 -1.3000 -2.3122 227LEU HD13 1580 2.295 4.867 2.235 2.1057 1.2130 0.5437 227LEU CD2 1581 2.506 4.973 2.119 -0.4186 0.0426 -0.1506 227LEU HD21 1582 2.567 5.065 2.105 0.7397 -0.1213 3.0986 227LEU HD22 1583 2.528 4.896 2.041 -2.9453 0.4223 -1.3494 227LEU HD23 1584 2.527 4.926 2.217 0.6905 -3.9148 -2.0476 227LEU C 1585 2.392 5.207 1.745 0.0269 0.3361 1.0618 227LEU O 1586 2.369 5.115 1.666 -0.0919 0.7766 0.3175 228SER N 1587 2.383 5.336 1.693 0.1494 -0.2996 -0.5943 228SER HN 1588 2.403 5.417 1.746 2.3151 -1.6563 0.8092 228SER CA 1589 2.341 5.365 1.548 0.7078 0.0968 0.5167 228SER HA 1590 2.386 5.297 1.478 0.0371 -1.2876 1.4049 228SER CB 1591 2.185 5.370 1.535 0.5820 -0.8764 0.7243 228SER HB1 1592 2.154 5.456 1.599 -2.3985 -1.0943 -0.2757 228SER HB2 1593 2.156 5.272 1.578 1.0385 -1.3444 -0.0254 228SER OG 1594 2.135 5.390 1.405 -0.7443 0.1288 0.1717 228SER HG1 1595 2.058 5.445 1.417 -1.6425 -1.0716 0.0923 228SER C 1596 2.398 5.496 1.499 0.3676 0.2625 0.9384 228SER O 1597 2.438 5.583 1.573 -0.0658 -0.2214 0.0909 229ASP N 1598 2.403 5.508 1.364 0.7291 0.5090 -0.5402 229ASP HN 1599 2.370 5.430 1.312 -1.1615 1.0260 -0.1999 229ASP CA 1600 2.436 5.619 1.281 -0.0214 0.6611 -0.3167 229ASP HA 1601 2.487 5.701 1.329 -0.0885 0.7891 -0.4628 229ASP CB 1602 2.528 5.575 1.162 -0.1877 0.1326 -0.5168 229ASP HB1 1603 2.546 5.654 1.085 -2.4922 -0.8850 -2.2234 229ASP HB2 1604 2.472 5.502 1.101 -0.3625 -0.2154 0.0521 229ASP CG 1605 2.667 5.525 1.203 -0.3960 -0.4245 -0.3641 229ASP OD1 1606 2.744 5.458 1.130 0.4421 -0.9000 0.0983 229ASP OD2 1607 2.703 5.562 1.320 -0.2902 0.3978 -0.6882 229ASP C 1608 2.311 5.684 1.223 -0.0482 -0.1502 -0.3984 229ASP O 1609 2.322 5.793 1.169 -0.0284 0.4789 0.6202 230TYR N 1610 2.186 5.633 1.240 0.0985 -0.1046 -0.1802 230TYR HN 1611 2.180 5.552 1.297 3.1421 -0.9443 -0.9123 230TYR CA 1612 2.064 5.685 1.179 -0.6031 0.5209 -0.1177 230TYR HA 1613 2.078 5.792 1.173 2.2250 0.2374 0.2208 230TYR CB 1614 2.052 5.625 1.033 -0.0718 0.3602 0.4215 230TYR HB1 1615 2.056 5.514 1.041 1.0268 0.4796 2.0753 230TYR HB2 1616 2.146 5.643 0.976 -0.5132 -2.6774 -1.4777 230TYR CG 1617 1.935 5.665 0.948 -0.2284 -0.2192 -0.1008 230TYR CD1 1618 1.896 5.801 0.922 -0.0438 0.1554 0.1418 230TYR HD1 1619 1.950 5.876 0.978 1.5016 0.3171 -1.4536 230TYR CE1 1620 1.782 5.817 0.844 0.0921 -0.2053 0.4176 230TYR HE1 1621 1.748 5.918 0.829 -0.8049 -0.6256 -0.5385 230TYR CZ 1622 1.713 5.708 0.789 -0.5981 -0.3543 -0.1956 230TYR OH 1623 1.608 5.728 0.696 0.3839 -0.1331 0.6482 230TYR HH 1624 1.596 5.824 0.695 1.5266 0.0234 0.0030 230TYR CD2 1625 1.863 5.560 0.896 0.1456 0.1249 -0.1373 230TYR HD2 1626 1.905 5.461 0.906 1.1851 0.7494 2.6161 230TYR CE2 1627 1.750 5.580 0.823 -0.6445 0.2397 0.1363 230TYR HE2 1628 1.700 5.496 0.777 1.7518 -1.0596 -0.3013 230TYR C 1629 1.940 5.665 1.264 -0.8466 0.0728 -0.0215 230TYR O 1630 1.932 5.585 1.353 -0.7017 -0.1052 -0.1461 231ASP N 1631 1.837 5.746 1.222 0.3635 0.5964 0.1246 231ASP HN 1632 1.846 5.794 1.136 -0.9765 0.4920 -0.1048 231ASP CA 1633 1.713 5.761 1.284 -0.2053 0.4494 0.0696 231ASP HA 1634 1.730 5.780 1.389 1.1972 -2.1726 0.4051 231ASP CB 1635 1.645 5.894 1.232 -0.1404 0.5709 -0.2372 231ASP HB1 1636 1.536 5.887 1.251 0.2490 1.1515 2.5114 231ASP HB2 1637 1.665 5.889 1.122 -0.6321 -0.9669 -0.2778 231ASP CG 1638 1.692 6.026 1.293 -0.1579 -0.7134 -0.2779 231ASP OD1 1639 1.770 6.029 1.396 0.3338 1.1997 0.1394 231ASP OD2 1640 1.650 6.132 1.237 -0.1679 -0.0298 0.2982 231ASP C 1641 1.622 5.640 1.285 -0.6596 0.2461 0.2987 231ASP O 1642 1.549 5.620 1.385 0.1141 0.1599 0.0076 232LEU N 1643 1.625 5.557 1.176 -0.0909 1.0709 -0.2780 232LEU HN 1644 1.678 5.581 1.095 -1.8137 0.0018 -1.8064 232LEU CA 1645 1.552 5.433 1.173 0.0362 -0.5891 -0.4329 232LEU HA 1646 1.501 5.413 1.266 -0.3280 -0.8901 -0.6986 232LEU CB 1647 1.465 5.414 1.043 0.3384 0.4718 -0.2974 232LEU HB1 1648 1.402 5.326 1.068 1.3855 -0.2459 -0.0948 232LEU HB2 1649 1.530 5.386 0.957 0.5721 -2.3896 0.6839 232LEU CG 1650 1.379 5.529 0.986 0.3332 -0.7434 -0.2160 232LEU HG 1651 1.443 5.616 0.960 -1.5862 1.0906 0.8666 232LEU CD1 1652 1.320 5.480 0.861 0.3383 -0.3037 0.6516 232LEU HD11 1653 1.240 5.544 0.817 -2.0390 -2.9555 0.8203 232LEU HD12 1654 1.264 5.384 0.869 -1.9505 0.6133 -2.3290 232LEU HD13 1655 1.396 5.469 0.781 0.0159 -1.0651 0.4461 232LEU CD2 1656 1.279 5.574 1.097 -0.2576 -0.8556 0.2995 232LEU HD21 1657 1.326 5.645 1.169 -1.4684 0.1879 0.0957 232LEU HD22 1658 1.233 5.486 1.147 -1.5021 0.1840 1.0345 232LEU HD23 1659 1.197 5.635 1.054 -0.4844 -1.3961 -0.0540 232LEU C 1660 1.660 5.326 1.169 -0.2528 -0.2189 -0.0853 232LEU O 1661 1.771 5.337 1.113 1.1474 0.6042 -0.4967 233VAL N 1662 1.632 5.203 1.232 -0.1353 -0.0078 0.0836 233VAL HN 1663 1.552 5.188 1.290 0.3112 -2.1887 0.2491 233VAL CA 1664 1.738 5.104 1.235 0.0059 0.3281 -0.5564 233VAL HA 1665 1.841 5.139 1.234 0.0563 0.2552 -2.5942 233VAL CB 1666 1.724 5.004 1.354 -0.3768 0.6894 0.2000 233VAL HB 1667 1.623 4.959 1.362 -0.3291 0.3994 -0.7966 233VAL CG1 1668 1.832 4.895 1.346 0.1228 0.5847 -0.1556 233VAL HG11 1669 1.835 4.832 1.254 1.4861 -0.5794 0.6331 233VAL HG12 1670 1.819 4.825 1.431 -0.7602 0.8063 -0.1064 233VAL HG13 1671 1.924 4.956 1.353 -2.3494 4.4375 1.6988 233VAL CG2 1672 1.758 5.083 1.482 0.3047 -0.6149 -0.0446 233VAL HG21 1673 1.755 5.004 1.560 -0.1447 0.1689 0.7543 233VAL HG22 1674 1.664 5.137 1.508 -0.8310 -2.8128 0.6783 233VAL HG23 1675 1.843 5.153 1.476 0.4825 -0.9442 -2.2409 233VAL C 1676 1.731 5.020 1.107 0.6526 -0.3270 0.0548 233VAL O 1677 1.629 4.959 1.072 0.1088 0.0768 0.1304 234LEU N 1678 1.841 5.026 1.028 0.2964 0.1017 0.4943 234LEU HN 1679 1.927 5.068 1.060 1.3697 -2.0517 0.6164 234LEU CA 1680 1.855 4.952 0.904 0.6079 -0.1058 0.3362 234LEU HA 1681 1.760 4.903 0.885 -0.3583 1.8035 0.0817 234LEU CB 1682 1.887 5.032 0.780 0.0500 -0.0790 -0.1931 234LEU HB1 1683 1.881 4.959 0.696 -1.7061 -1.3944 1.0116 234LEU HB2 1684 1.993 5.065 0.772 0.2063 -0.1653 1.2936 234LEU CG 1685 1.797 5.151 0.739 -0.0247 0.0435 -0.1914 234LEU HG 1686 1.806 5.232 0.814 0.2316 -0.9279 0.8466 234LEU CD1 1687 1.841 5.211 0.608 0.1709 0.2188 0.8152 234LEU HD11 1688 1.936 5.268 0.619 0.8523 -0.6993 -0.0956 234LEU HD12 1689 1.769 5.286 0.568 2.1261 0.8639 -1.7677 234LEU HD13 1690 1.843 5.128 0.535 -1.9923 0.4947 0.3764 234LEU CD2 1691 1.647 5.119 0.734 0.1661 -0.4549 0.1193 234LEU HD21 1692 1.598 5.211 0.697 -2.8598 -1.6766 0.7676 234LEU HD22 1693 1.596 5.102 0.831 -0.7107 -1.7682 -0.5339 234LEU HD23 1694 1.621 5.043 0.658 -1.1226 0.1254 -0.0483 234LEU C 1695 1.963 4.835 0.915 -0.1188 -0.1232 0.0062 234LEU O 1696 2.049 4.843 1.002 0.1932 1.0774 -0.2382 235ALA N 1697 1.956 4.731 0.832 0.0682 0.0691 -0.1822 235ALA HN 1698 1.882 4.715 0.767 1.2605 -1.6784 -1.2077 235ALA CA 1699 2.048 4.625 0.818 -0.2326 0.3431 -0.3746 235ALA HA 1700 2.099 4.611 0.912 1.1789 -0.1102 -1.1706 235ALA CB 1701 1.974 4.497 0.784 -0.5367 -0.8056 -0.2995 235ALA HB1 1702 2.036 4.405 0.772 -0.6125 -0.9281 0.2305 235ALA HB2 1703 1.922 4.516 0.688 1.7302 0.5399 -1.3424 235ALA HB3 1704 1.893 4.479 0.858 -0.9841 -0.1915 -0.6357 235ALA C 1705 2.158 4.657 0.719 0.7957 -0.2749 -0.0661 235ALA O 1706 2.156 4.609 0.602 0.1524 -0.6074 -0.4577 236GLU N 1707 2.259 4.733 0.760 -0.0327 0.1462 -0.0721 236GLU HN 1708 2.255 4.783 0.847 -0.8497 1.8992 -1.0574 236GLU CA 1709 2.381 4.759 0.692 -0.2440 0.0274 -0.0358 236GLU HA 1710 2.359 4.841 0.624 -1.5627 -0.0691 0.2434 236GLU CB 1711 2.480 4.819 0.787 0.2269 -0.4146 -0.5085 236GLU HB1 1712 2.577 4.835 0.735 0.3123 -2.4900 -1.0551 236GLU HB2 1713 2.507 4.743 0.863 1.5063 -0.0837 -0.6204 236GLU CG 1714 2.439 4.960 0.842 1.1603 -1.0006 0.0437 236GLU HG1 1715 2.367 5.000 0.768 0.9610 -1.0885 0.1891 236GLU HG2 1716 2.526 5.028 0.840 -1.2675 2.4917 2.0210 236GLU CD 1717 2.369 4.960 0.977 0.7684 0.0924 0.0466 236GLU OE1 1718 2.331 5.063 1.029 0.0205 0.2873 -0.6715 236GLU OE2 1719 2.357 4.850 1.034 -0.1295 -0.0524 0.4522 236GLU C 1720 2.448 4.639 0.619 -0.1865 0.3553 -0.1442 236GLU O 1721 2.422 4.522 0.652 -0.0334 -0.3259 0.2422 237ASP N 1722 2.534 4.668 0.519 0.0167 -0.3508 0.0391 237ASP HN 1723 2.555 4.764 0.501 0.2960 -0.2545 0.8135 237ASP CA 1724 2.602 4.575 0.433 0.4209 0.0375 -0.0564 237ASP HA 1725 2.531 4.496 0.411 -2.1516 2.2210 -0.0411 237ASP CB 1726 2.639 4.640 0.303 -0.1170 -0.3378 -0.3151 237ASP HB1 1727 2.701 4.576 0.236 -1.7652 -0.7678 -1.5136 237ASP HB2 1728 2.693 4.734 0.325 -2.7369 0.9848 0.8398 237ASP CG 1729 2.519 4.675 0.218 0.2645 0.0760 0.3533 237ASP OD1 1730 2.547 4.729 0.109 0.2411 -0.3978 0.1126 237ASP OD2 1731 2.401 4.655 0.261 -0.1933 0.2692 0.2739 237ASP C 1732 2.729 4.515 0.494 0.1170 -0.4965 0.9896 237ASP O 1733 2.789 4.423 0.437 0.6342 0.0920 -0.0595 238GLU N 1734 2.773 4.562 0.614 0.3887 0.4711 -0.2831 238GLU HN 1735 2.720 4.631 0.662 -0.4520 -0.5589 0.3169 238GLU CA 1736 2.890 4.514 0.685 0.2923 0.6558 -1.2076 238GLU HA 1737 2.981 4.516 0.627 1.3178 -2.0116 0.1647 238GLU CB 1738 2.908 4.603 0.812 0.0237 -0.2167 0.4741 238GLU HB1 1739 2.995 4.565 0.869 1.2488 1.5575 -0.1334 238GLU HB2 1740 2.831 4.595 0.892 1.4711 0.4718 2.0083 238GLU CG 1741 2.907 4.757 0.795 0.0521 0.7818 -0.2360 238GLU HG1 1742 2.943 4.817 0.881 1.1309 2.2197 -1.6197 238GLU HG2 1743 2.806 4.802 0.787 0.6151 1.8941 -1.3577 238GLU CD 1744 2.983 4.797 0.668 -0.8014 0.3941 -0.2932 238GLU OE1 1745 3.110 4.795 0.680 -1.0108 -0.1545 -0.3978 238GLU OE2 1746 2.924 4.844 0.572 -0.1788 -0.3836 -0.1619 238GLU C 1747 2.865 4.371 0.739 0.3324 -0.5975 0.4669 238GLU O 1748 2.763 4.347 0.796 0.2972 0.0130 0.0222 239GLU N 1749 2.962 4.279 0.740 0.2429 0.2134 -0.0488 239GLU HN 1750 3.039 4.312 0.685 -1.3086 -0.1638 -2.6249 239GLU CA 1751 2.961 4.154 0.821 0.0640 -0.2044 -0.1917 239GLU HA 1752 2.870 4.098 0.802 0.6811 -2.3672 2.5164 239GLU CB 1753 3.080 4.065 0.780 -0.2961 0.8482 -0.1963 239GLU HB1 1754 3.180 4.115 0.783 0.5340 -0.3965 -3.2316 239GLU HB2 1755 3.065 4.042 0.673 1.8777 3.6046 -1.2132 239GLU CG 1756 3.084 3.922 0.848 -0.0104 -0.2752 -0.3599 239GLU HG1 1757 2.987 3.869 0.837 0.2832 -1.2783 1.6069 239GLU HG2 1758 3.097 3.931 0.957 -0.6185 0.7934 -0.3549 239GLU CD 1759 3.178 3.826 0.782 -0.4238 -0.4113 -0.1298 239GLU OE1 1760 3.255 3.860 0.690 -0.2216 0.4153 0.1737 239GLU OE2 1761 3.182 3.705 0.820 -0.2272 -0.2678 -0.8013 239GLU C 1762 2.959 4.178 0.973 0.2628 -0.2808 -0.0696 239GLU O 1763 2.893 4.115 1.050 -0.9317 0.2550 -0.3572 240MET N 1764 3.044 4.263 1.024 -0.2627 -0.9761 0.0155 240MET HN 1765 3.105 4.314 0.964 -3.0471 -0.5272 -2.6981 240MET CA 1766 3.054 4.299 1.169 -0.0513 0.4525 -0.1780 240MET HA 1767 3.062 4.200 1.211 2.0960 0.5049 -0.3689 240MET CB 1768 3.189 4.370 1.200 -0.1765 0.4510 0.6801 240MET HB1 1769 3.181 4.412 1.302 2.6586 0.9600 0.7500 240MET HB2 1770 3.189 4.460 1.134 3.1534 0.8222 1.0587 240MET CG 1771 3.316 4.284 1.184 -0.1651 0.2279 -0.2715 240MET HG1 1772 3.324 4.237 1.083 -0.7559 -1.4641 0.4404 240MET HG2 1773 3.304 4.202 1.258 0.7556 -1.3284 -1.7702 240MET SD 1774 3.483 4.362 1.227 0.0783 -0.2746 -0.1757 240MET CE 1775 3.485 4.492 1.104 0.1739 0.9012 -0.4121 240MET HE1 1776 3.412 4.570 1.135 -0.8762 -0.6616 1.2471 240MET HE2 1777 3.463 4.449 1.004 -2.7253 -0.0818 0.5671 240MET HE3 1778 3.585 4.542 1.109 -0.1054 1.5250 -0.8492 240MET C 1779 2.934 4.368 1.233 -0.5994 -0.3111 0.2589 240MET O 1780 2.888 4.468 1.181 -0.1513 -0.2146 0.3305 241ASN N 1781 2.896 4.328 1.357 -0.8709 -0.0471 -0.4710 241ASN HN 1782 2.949 4.260 1.406 0.9380 0.9989 -0.8861 241ASN CA 1783 2.778 4.376 1.422 -0.2262 0.4953 -0.0502 241ASN HA 1784 2.703 4.402 1.349 -1.0126 -0.5519 0.3695 241ASN CB 1785 2.725 4.259 1.511 -0.2594 -0.7127 0.6119 241ASN HB1 1786 2.804 4.226 1.582 -0.6189 -1.6337 0.5976 241ASN HB2 1787 2.702 4.173 1.445 0.1724 0.7898 -1.6107 241ASN CG 1788 2.603 4.284 1.590 -0.0577 0.5194 0.5644 241ASN OD1 1789 2.603 4.338 1.702 -0.2796 -0.7343 0.2139 241ASN ND2 1790 2.483 4.241 1.544 0.1131 0.1336 0.8987 241ASN HD21 1791 2.403 4.294 1.572 -0.5684 1.1871 -2.5800 241ASN HD22 1792 2.479 4.185 1.461 0.8250 0.2892 0.7519 241ASN C 1793 2.804 4.502 1.502 -0.9455 -0.4562 -0.1234 241ASN O 1794 2.903 4.512 1.576 -0.4064 -0.2352 0.2181 242ARG N 1795 2.720 4.603 1.494 0.8594 -0.7552 -0.1773 242ARG HN 1796 2.642 4.604 1.431 0.6641 -0.4730 0.0639 242ARG CA 1797 2.732 4.728 1.559 0.2039 -0.3111 -0.1335 242ARG HA 1798 2.832 4.762 1.537 0.5872 -0.4258 1.3791 242ARG CB 1799 2.642 4.837 1.491 -0.5383 0.0602 0.3255 242ARG HB1 1800 2.538 4.797 1.490 -0.7807 0.6755 0.3871 242ARG HB2 1801 2.672 4.856 1.386 -0.6145 1.9692 0.6200 242ARG CG 1802 2.652 4.971 1.568 -0.2116 0.3421 -0.3640 242ARG HG1 1803 2.623 4.955 1.673 -1.4289 -0.0631 -0.7548 242ARG HG2 1804 2.577 5.033 1.514 -0.8103 -1.0883 -1.2190 242ARG CD 1805 2.788 5.045 1.549 -0.4336 0.3774 -0.0248 242ARG HD1 1806 2.813 5.060 1.442 -2.2363 2.5450 -0.2140 242ARG HD2 1807 2.866 4.987 1.603 -0.9438 -1.6796 -1.3783 242ARG NE 1808 2.782 5.171 1.629 -0.1257 -0.3549 -0.1660 242ARG HE 1809 2.812 5.170 1.724 -0.0606 3.6663 0.0135 242ARG CZ 1810 2.759 5.293 1.584 -0.0235 0.3485 -0.5552 242ARG NH1 1811 2.730 5.309 1.456 -0.4618 -0.4807 0.1833 242ARG HH11 1812 2.727 5.230 1.395 3.5110 0.3138 -1.3410 242ARG HH12 1813 2.705 5.396 1.413 0.3692 -0.0177 0.6089 242ARG NH2 1814 2.747 5.394 1.666 0.4532 0.2541 0.0578 242ARG HH21 1815 2.747 5.382 1.766 -2.6300 1.2596 0.2834 242ARG HH22 1816 2.735 5.486 1.629 0.8916 0.2311 -0.1529 242ARG C 1817 2.732 4.726 1.713 -0.4218 -0.3847 -0.2140 242ARG O 1818 2.821 4.774 1.779 -0.8418 0.4676 -0.0120 243MET N 1819 2.634 4.659 1.772 -0.4001 -0.4479 0.4274 243MET HN 1820 2.576 4.615 1.705 2.0484 0.3494 -2.4639 243MET CA 1821 2.635 4.628 1.916 0.1061 -1.0793 -0.6748 243MET HA 1822 2.641 4.721 1.971 -1.0301 -0.1382 -2.0634 243MET CB 1823 2.506 4.550 1.962 -0.4076 -0.0188 0.0569 243MET HB1 1824 2.505 4.461 1.895 -1.2787 0.6399 -0.8304 243MET HB2 1825 2.416 4.608 1.934 -0.2724 0.4925 0.6797 243MET CG 1826 2.504 4.493 2.106 -0.5410 -0.2263 0.4958 243MET HG1 1827 2.596 4.435 2.129 -0.0597 0.9301 1.6302 243MET HG2 1828 2.425 4.419 2.128 0.7340 -1.2520 1.8559 243MET SD 1829 2.492 4.624 2.233 0.1508 -0.0780 -0.0654 243MET CE 1830 2.501 4.515 2.378 0.2285 -0.0483 -0.1562 243MET HE1 1831 2.542 4.415 2.355 1.8275 0.5488 0.0075 243MET HE2 1832 2.396 4.500 2.413 -0.4888 -0.7545 -2.4516 243MET HE3 1833 2.558 4.571 2.455 -2.1316 -0.6540 2.1659 243MET C 1834 2.758 4.548 1.961 0.3270 0.2951 -0.0678 243MET O 1835 2.819 4.579 2.065 0.0546 0.3539 -0.2575 244HSE N 1836 2.805 4.445 1.886 0.0872 -0.1108 -0.4713 244HSE HN 1837 2.763 4.416 1.800 -0.7981 -1.6845 0.4390 244HSE CA 1838 2.929 4.369 1.923 0.2444 0.0611 -0.9025 244HSE HA 1839 2.915 4.320 2.019 0.9214 -2.3009 -1.9338 244HSE CB 1840 2.963 4.267 1.817 -0.2560 -0.1348 0.3821 244HSE HB1 1841 2.990 4.319 1.723 -0.7034 -2.7778 -1.3203 244HSE HB2 1842 2.878 4.201 1.788 -1.1557 0.2046 2.1357 244HSE ND1 1843 3.038 4.064 1.929 -0.2936 -0.2858 -0.0504 244HSE CG 1844 3.068 4.180 1.862 0.5006 -0.5229 0.0378 244HSE CE1 1845 3.154 4.001 1.946 0.8384 -0.1852 -0.0195 244HSE HE1 1846 3.160 3.902 1.990 -0.4566 -0.1213 0.3464 244HSE NE2 1847 3.256 4.074 1.887 -0.4101 -0.0535 -0.4471 244HSE HE2 1848 3.355 4.061 1.892 -0.4693 -0.8063 -1.1808 244HSE CD2 1849 3.199 4.187 1.832 0.1595 -0.4478 -0.6712 244HSE HD2 1850 3.253 4.273 1.794 2.3765 -1.3012 0.3482 244HSE C 1851 3.049 4.451 1.936 -0.3603 -0.3233 1.1668 244HSE O 1852 3.127 4.447 2.029 0.0645 -0.0218 -0.0086 245GLU N 1853 3.061 4.545 1.834 0.0950 -0.3270 -0.0229 245GLU HN 1854 3.009 4.539 1.749 -3.0031 0.0259 1.7005 245GLU CA 1855 3.187 4.624 1.831 1.1425 0.0291 -0.0286 245GLU HA 1856 3.277 4.565 1.835 0.6505 -0.8966 -1.6116 245GLU CB 1857 3.197 4.696 1.693 0.0288 0.0546 -0.4505 245GLU HB1 1858 3.283 4.766 1.698 1.1689 -1.3316 0.1496 245GLU HB2 1859 3.098 4.747 1.690 -0.6382 -1.1786 -0.1380 245GLU CG 1860 3.209 4.602 1.573 0.1284 -0.5409 -0.5233 245GLU HG1 1861 3.144 4.512 1.573 -1.5744 0.6416 -1.6901 245GLU HG2 1862 3.313 4.566 1.556 -0.6353 -2.5652 -1.2387 245GLU CD 1863 3.166 4.682 1.440 0.2738 -0.8403 0.1828 245GLU OE1 1864 3.077 4.763 1.432 -0.1589 -0.4906 0.6618 245GLU OE2 1865 3.251 4.664 1.338 -0.3278 -0.0062 0.0285 245GLU HE2 1866 3.223 4.712 1.260 -0.3814 -0.8451 -0.4807 245GLU C 1867 3.181 4.725 1.936 0.0837 -0.4349 0.6488 245GLU O 1868 3.282 4.761 1.999 -0.2910 0.3018 0.3616 246SER N 1869 3.061 4.780 1.967 -0.2788 -0.1825 0.4829 246SER HN 1870 2.987 4.736 1.916 1.0902 -0.9334 -0.9151 246SER CA 1871 3.041 4.863 2.086 0.1147 0.1148 1.1462 246SER HA 1872 3.111 4.945 2.080 -0.1617 0.2626 -1.9969 246SER CB 1873 2.902 4.923 2.078 0.1734 0.7039 -0.1336 246SER HB1 1874 2.883 4.979 2.171 -0.3788 1.1722 -0.5224 246SER HB2 1875 2.825 4.844 2.068 -0.3789 1.3277 -1.0181 246SER OG 1876 2.880 5.007 1.964 0.2160 -0.0758 0.0899 246SER HG1 1877 2.895 4.952 1.886 1.8683 0.7528 -0.2332 246SER C 1878 3.066 4.795 2.223 0.0673 -0.1162 -0.1548 246SER O 1879 3.129 4.853 2.317 0.3113 0.2901 -0.7021 247MET N 1880 3.020 4.667 2.241 -0.2797 0.3186 -0.2427 247MET HN 1881 2.977 4.616 2.166 2.5768 0.5249 -2.1867 247MET CA 1882 3.054 4.583 2.353 -0.2584 0.0421 -0.4829 247MET HA 1883 3.036 4.638 2.444 1.6042 -0.0425 -0.0380 247MET CB 1884 2.981 4.449 2.346 0.5528 -0.0930 0.4999 247MET HB1 1885 3.030 4.367 2.402 1.2914 -0.8872 -1.2481 247MET HB2 1886 2.976 4.403 2.244 -0.9718 -0.2716 0.6348 247MET CG 1887 2.830 4.460 2.387 -0.4519 -0.2427 0.1504 247MET HG1 1888 2.770 4.381 2.339 1.5112 -1.1932 -0.8675 247MET HG2 1889 2.785 4.552 2.344 -1.2933 -1.2936 -1.3116 247MET SD 1890 2.812 4.461 2.566 0.3050 -0.0584 -0.2701 247MET CE 1891 2.836 4.288 2.602 -0.1707 0.8968 0.2289 247MET HE1 1892 2.769 4.222 2.543 -1.4547 -0.4907 2.9987 247MET HE2 1893 2.796 4.263 2.703 0.4315 -0.9237 0.0572 247MET HE3 1894 2.942 4.255 2.601 -0.5552 -0.5370 1.5853 247MET C 1895 3.200 4.565 2.366 -0.2885 -0.7434 -0.1013 247MET O 1896 3.246 4.562 2.487 -0.3383 0.0995 -0.8196 248LYS N 1897 3.277 4.543 2.256 0.0632 -0.2617 -0.0434 248LYS HN 1898 3.229 4.521 2.172 2.0594 -0.9135 -1.0855 248LYS CA 1899 3.424 4.531 2.261 0.8768 -0.3719 -0.0087 248LYS HA 1900 3.436 4.466 2.347 0.2349 -0.6454 -0.1199 248LYS CB 1901 3.479 4.460 2.138 1.3932 -1.1837 -0.1077 248LYS HB1 1902 3.580 4.494 2.107 0.2686 0.8771 -1.7800 248LYS HB2 1903 3.424 4.501 2.051 2.1987 -0.5633 -0.3323 248LYS CG 1904 3.464 4.300 2.139 0.2569 0.1828 0.3075 248LYS HG1 1905 3.489 4.261 2.038 0.5163 1.4261 -0.1201 248LYS HG2 1906 3.356 4.273 2.146 0.7303 -1.5015 1.5923 248LYS CD 1907 3.539 4.233 2.257 -0.2573 0.9690 -0.2904 248LYS HD1 1908 3.530 4.124 2.239 0.4474 -0.0107 4.1459 248LYS HD2 1909 3.486 4.262 2.350 3.1008 3.3218 1.1013 248LYS CE 1910 3.690 4.278 2.266 0.4171 0.6531 0.5980 248LYS HE1 1911 3.684 4.374 2.322 0.7206 -0.8925 3.4868 248LYS HE2 1912 3.752 4.274 2.174 0.9381 -1.4197 0.9839 248LYS NZ 1913 3.766 4.180 2.348 -0.3903 0.0137 0.2881 248LYS HZ1 1914 3.863 4.192 2.311 -1.5909 0.5061 -3.0273 248LYS HZ2 1915 3.728 4.087 2.323 -2.8581 0.9772 0.1398 248LYS HZ3 1916 3.754 4.195 2.451 0.8770 0.7289 0.3511 248LYS C 1917 3.502 4.654 2.298 0.7393 0.9462 0.3191 248LYS O 1918 3.595 4.650 2.376 0.1377 0.7736 -0.0857 249LEU N 1919 3.450 4.765 2.257 0.2614 -0.3434 -0.1251 249LEU HN 1920 3.367 4.777 2.202 0.1376 0.0948 0.1542 249LEU CA 1921 3.508 4.898 2.297 0.0932 -0.0760 0.1989 249LEU HA 1922 3.615 4.900 2.284 0.0680 1.5598 -0.0299 249LEU CB 1923 3.449 5.014 2.213 -0.7857 -0.8393 -0.4532 249LEU HB1 1924 3.339 5.014 2.224 -0.8521 2.3291 0.0930 249LEU HB2 1925 3.478 4.995 2.107 0.4378 -0.8842 -0.1290 249LEU CG 1926 3.506 5.154 2.260 -0.1166 0.0547 0.9946 249LEU HG 1927 3.487 5.181 2.366 3.4981 3.1183 1.0479 249LEU CD1 1928 3.658 5.172 2.247 0.1498 -0.2406 -0.1857 249LEU HD11 1929 3.715 5.097 2.307 1.4266 -1.0384 -2.2847 249LEU HD12 1930 3.681 5.276 2.282 -1.2940 0.0631 -0.0745 249LEU HD13 1931 3.690 5.154 2.143 1.5395 0.3029 0.1175 249LEU CD2 1932 3.421 5.263 2.176 -0.2180 0.2557 -0.3190 249LEU HD21 1933 3.460 5.276 2.073 -0.4843 -0.3312 -0.4970 249LEU HD22 1934 3.428 5.365 2.219 0.2667 1.4598 -3.0340 249LEU HD23 1935 3.314 5.231 2.182 0.5012 -2.1167 4.5366 249LEU C 1936 3.488 4.919 2.441 0.1211 -0.0920 -0.8693 249LEU O 1937 3.580 4.960 2.512 0.3850 -0.0817 0.0477 250PHE N 1938 3.370 4.878 2.493 -0.4274 0.4705 0.2623 250PHE HN 1939 3.300 4.839 2.435 -0.7692 0.8897 0.3891 250PHE CA 1940 3.351 4.872 2.639 0.0386 0.4112 0.5595 250PHE HA 1941 3.376 4.969 2.680 -1.5864 1.3549 -0.5726 250PHE CB 1942 3.209 4.848 2.670 0.1755 0.7096 -0.3718 250PHE HB1 1943 3.184 4.761 2.605 0.8580 -0.9146 1.4680 250PHE HB2 1944 3.145 4.935 2.641 -0.4752 0.2873 -0.2383 250PHE CG 1945 3.170 4.812 2.816 0.0790 -0.0455 0.2270 250PHE CD1 1946 3.149 4.915 2.914 -0.6082 -0.5872 0.4896 250PHE HD1 1947 3.150 5.017 2.878 1.2006 -1.0007 -0.7763 250PHE CE1 1948 3.146 4.888 3.047 -0.5608 -0.8802 -0.9139 250PHE HE1 1949 3.123 4.962 3.123 0.4660 -2.6866 1.2921 250PHE CZ 1950 3.143 4.750 3.096 -0.0942 0.3060 -0.3434 250PHE HZ 1951 3.126 4.723 3.200 -0.1710 -1.3851 -0.7682 250PHE CD2 1952 3.180 4.679 2.864 0.3423 -0.0671 -0.3070 250PHE HD2 1953 3.208 4.607 2.790 -0.0353 -0.8284 0.2799 250PHE CE2 1954 3.155 4.646 3.003 0.2787 -0.2926 0.6280 250PHE HE2 1955 3.146 4.543 3.037 -1.0668 -0.2363 0.5015 250PHE C 1956 3.453 4.782 2.716 0.2705 -0.2719 0.2774 250PHE O 1957 3.502 4.825 2.823 0.3774 0.1357 -0.4228 251ASP N 1958 3.482 4.657 2.663 0.3187 -0.2004 -0.5127 251ASP HN 1959 3.424 4.634 2.585 -1.1194 1.7316 -0.1034 251ASP CA 1960 3.570 4.561 2.719 -0.1379 0.0896 -0.3467 251ASP HA 1961 3.536 4.525 2.815 1.6462 -0.9262 -0.0497 251ASP CB 1962 3.563 4.430 2.623 -0.0718 0.4434 -0.9314 251ASP HB1 1963 3.593 4.457 2.519 1.0158 -0.6783 -0.9366 251ASP HB2 1964 3.458 4.395 2.618 -0.1174 -0.3066 2.6560 251ASP CG 1965 3.651 4.323 2.682 0.5943 0.1482 -0.5822 251ASP OD1 1966 3.703 4.238 2.612 0.2349 0.2648 0.4821 251ASP OD2 1967 3.659 4.320 2.803 0.1387 -0.4563 0.4893 251ASP C 1968 3.710 4.626 2.733 0.8062 0.0192 0.3561 251ASP O 1969 3.773 4.619 2.837 -0.1503 -0.4566 0.1874 252SER N 1970 3.741 4.712 2.638 -0.2304 0.1079 0.0573 252SER HN 1971 3.676 4.731 2.564 -0.9962 -0.7311 0.5032 252SER CA 1972 3.864 4.783 2.628 0.7504 -0.5845 -0.4625 252SER HA 1973 3.939 4.711 2.657 1.3029 0.2315 0.1678 252SER CB 1974 3.896 4.821 2.483 -0.1963 -0.0236 0.4699 252SER HB1 1975 3.818 4.891 2.447 -1.0848 -1.2037 0.0434 252SER HB2 1976 3.882 4.727 2.425 -0.4362 -0.5053 1.2756 252SER OG 1977 4.021 4.874 2.452 -0.3556 0.1241 -0.1969 252SER HG1 1978 4.006 4.969 2.454 -3.0139 -0.2156 -1.3082 252SER C 1979 3.872 4.899 2.729 -0.3872 -0.0779 0.3179 252SER O 1980 3.965 4.896 2.803 -0.1478 0.6457 0.2748 253ILE N 1981 3.775 4.991 2.727 -0.7858 0.8354 -0.0893 253ILE HN 1982 3.701 4.972 2.662 -0.4813 0.5327 -0.3519 253ILE CA 1983 3.769 5.113 2.807 0.4862 -0.7231 -0.8396 253ILE HA 1984 3.867 5.158 2.804 0.1374 0.4246 1.8563 253ILE CB 1985 3.654 5.194 2.759 0.3858 0.2744 -1.1229 253ILE HB 1986 3.571 5.124 2.732 -2.2826 3.2300 -1.1754 253ILE CG2 1987 3.604 5.294 2.869 0.1335 -0.2814 0.4891 253ILE HG21 1988 3.559 5.379 2.813 1.3616 -0.0584 -0.2218 253ILE HG22 1989 3.684 5.346 2.926 -1.3650 2.3203 0.3999 253ILE HG23 1990 3.523 5.258 2.936 -1.6387 2.2397 -0.1446 253ILE CG1 1991 3.680 5.271 2.629 0.1246 -0.0872 1.0169 253ILE HG11 1992 3.584 5.318 2.600 1.1208 0.0180 -2.6198 253ILE HG12 1993 3.706 5.194 2.553 1.9935 1.5651 -0.0999 253ILE CD 1994 3.793 5.373 2.624 0.7920 0.5919 0.1185 253ILE HD1 1995 3.805 5.419 2.524 2.7907 -1.9227 -0.8852 253ILE HD2 1996 3.886 5.320 2.654 1.8729 3.2163 1.7828 253ILE HD3 1997 3.758 5.454 2.692 1.0270 2.2617 -1.6590 253ILE C 1998 3.763 5.070 2.958 1.1036 0.0038 0.8298 253ILE O 1999 3.833 5.118 3.045 -0.8975 0.4804 0.4057 254CYS N 2000 3.683 4.966 2.984 -0.8021 -0.1670 0.1215 254CYS HN 2001 3.632 4.927 2.908 -0.5763 0.0486 -0.1400 254CYS CA 2002 3.670 4.905 3.119 -0.4329 -0.2506 0.2365 254CYS HA 2003 3.631 4.992 3.170 0.9806 0.6812 -0.2249 254CYS CB 2004 3.559 4.800 3.124 0.4985 -0.2045 -0.0819 254CYS HB1 2005 3.580 4.714 3.056 1.2955 -0.0959 0.0170 254CYS HB2 2006 3.462 4.838 3.087 0.0806 0.2647 1.4664 254CYS SG 2007 3.532 4.712 3.285 -0.0052 -0.5599 -0.2608 254CYS HG1 2008 3.616 4.612 3.266 0.6221 -0.3426 1.2513 254CYS C 2009 3.800 4.852 3.175 -0.6387 -0.1235 -0.4061 254CYS O 2010 3.830 4.864 3.291 0.0631 0.4039 -0.4404 255ASN N 2011 3.878 4.780 3.088 -0.5888 0.0455 -0.2536 255ASN HN 2012 3.840 4.764 2.997 -0.4410 0.2568 -0.3534 255ASN CA 2013 3.994 4.714 3.121 -0.7594 0.7004 0.3425 255ASN HA 2014 4.003 4.713 3.229 0.3926 2.0919 0.2912 255ASN CB 2015 3.973 4.563 3.094 -0.3591 -0.2148 0.2244 255ASN HB1 2016 4.062 4.511 3.137 0.1219 0.5816 0.2215 255ASN HB2 2017 3.971 4.537 2.986 3.4863 0.2037 -0.0991 255ASN CG 2018 3.850 4.504 3.166 -0.4587 -0.5618 -0.2060 255ASN OD1 2019 3.851 4.499 3.293 -0.1734 0.2353 0.3337 255ASN ND2 2020 3.741 4.465 3.095 0.1844 0.4537 0.4703 255ASN HD21 2021 3.667 4.422 3.146 -0.5945 2.1680 0.8630 255ASN HD22 2022 3.743 4.492 2.999 2.9259 -1.2675 -0.0767 255ASN C 2023 4.128 4.773 3.080 -0.3146 0.3570 0.1454 255ASN O 2024 4.231 4.721 3.123 0.2339 0.1700 -0.1495 256ASN N 2025 4.122 4.896 3.022 -0.5460 -0.1735 -0.2614 256ASN HN 2026 4.034 4.936 2.996 -0.5994 1.6346 2.4038 256ASN CA 2027 4.237 4.983 3.000 -0.5604 0.1547 -0.1753 256ASN HA 2028 4.296 4.935 2.923 -0.1455 0.5774 -0.1207 256ASN CB 2029 4.178 5.121 2.951 -0.4618 0.2569 0.8048 256ASN HB1 2030 4.091 5.097 2.886 1.4373 -1.6456 -1.1992 256ASN HB2 2031 4.252 5.158 2.876 -0.1887 -1.1488 0.3559 256ASN CG 2032 4.174 5.232 3.058 0.4068 -0.4017 -0.3870 256ASN OD1 2033 4.273 5.310 3.053 0.3211 -0.2463 0.0251 256ASN ND2 2034 4.062 5.244 3.130 0.1833 -0.4748 0.4811 256ASN HD21 2035 4.060 5.314 3.201 -1.6367 0.6709 -0.6366 256ASN HD22 2036 3.996 5.169 3.127 0.3434 -0.6851 1.7363 256ASN C 2037 4.337 5.001 3.115 -0.7050 0.3950 0.6836 256ASN O 2038 4.312 4.980 3.234 0.5496 -0.3635 -0.1464 257LYS N 2039 4.465 5.027 3.075 -0.0428 0.7415 0.1093 257LYS HN 2040 4.483 5.030 2.976 -0.5610 -0.0187 -0.0112 257LYS CA 2041 4.575 5.032 3.165 -0.6488 -0.1258 -0.0029 257LYS HA 2042 4.556 4.991 3.264 -1.0761 -0.8206 -0.3629 257LYS CB 2043 4.696 4.964 3.087 -0.7401 0.5535 -0.4678 257LYS HB1 2044 4.783 4.953 3.155 0.2054 2.2015 -1.3592 257LYS HB2 2045 4.716 5.035 3.004 -1.2727 -0.0978 -1.1734 257LYS CG 2046 4.677 4.818 3.039 -0.6082 0.3612 0.4176 257LYS HG1 2047 4.770 4.791 2.986 -0.1174 1.4717 0.6704 257LYS HG2 2048 4.606 4.845 2.958 -1.0787 1.4324 1.1632 257LYS CD 2049 4.635 4.711 3.142 -0.2273 0.1512 0.6347 257LYS HD1 2050 4.548 4.745 3.203 -0.6362 0.9012 -0.3367 257LYS HD2 2051 4.715 4.715 3.220 -1.9822 0.3662 2.5132 257LYS CE 2052 4.616 4.573 3.079 -0.5178 0.1260 -0.1926 257LYS HE1 2053 4.678 4.563 2.987 -1.1308 -1.0208 -0.5048 257LYS HE2 2054 4.509 4.561 3.053 -1.1510 1.3793 1.7024 257LYS NZ 2055 4.659 4.474 3.180 0.0083 0.7241 -0.0390 257LYS HZ1 2056 4.754 4.486 3.221 0.6571 -2.0634 -0.5344 257LYS HZ2 2057 4.657 4.377 3.143 -2.0584 1.3372 -1.6918 257LYS HZ3 2058 4.583 4.483 3.249 -1.4495 1.2236 -1.6360 257LYS C 2059 4.613 5.175 3.201 0.2405 -0.6683 0.1602 257LYS O 2060 4.674 5.199 3.302 0.1259 0.0572 0.1637 258TRP N 2061 4.574 5.272 3.115 0.4123 -0.4076 -0.0150 258TRP HN 2062 4.517 5.258 3.034 0.6350 3.3708 -1.0288 258TRP CA 2063 4.609 5.410 3.135 -0.4800 0.6866 -0.7728 258TRP HA 2064 4.716 5.416 3.140 -0.2286 -1.8447 -1.6385 258TRP CB 2065 4.566 5.497 3.017 -0.0841 -0.4691 1.0894 258TRP HB1 2066 4.605 5.600 3.031 0.8351 -0.8679 1.5472 258TRP HB2 2067 4.457 5.496 3.000 0.3216 0.7054 -2.2639 258TRP CG 2068 4.623 5.453 2.885 -0.1839 -0.0684 -0.2858 258TRP CD1 2069 4.554 5.394 2.781 1.0152 0.2212 -0.7539 258TRP HD1 2070 4.447 5.377 2.779 1.0462 -0.3240 0.9960 258TRP NE1 2071 4.644 5.374 2.680 -0.0854 0.3896 -0.2958 258TRP HE1 2072 4.618 5.325 2.600 1.5434 -1.4415 0.2246 258TRP CE2 2073 4.769 5.413 2.721 -0.3489 0.2195 0.4916 258TRP CD2 2074 4.760 5.472 2.844 0.1628 -0.2788 -0.6952 258TRP CE3 2075 4.871 5.526 2.908 -0.2295 -0.2934 -0.3177 258TRP HE3 2076 4.861 5.566 3.008 -0.3067 0.0521 -0.4621 258TRP CZ3 2077 4.995 5.524 2.846 -0.0034 -0.6830 -0.0571 258TRP HZ3 2078 5.084 5.577 2.876 0.5873 -0.8989 -1.3588 258TRP CZ2 2079 4.892 5.403 2.655 -0.1080 -0.2711 -0.2726 258TRP HZ2 2080 4.894 5.340 2.568 -1.3206 -1.2497 0.3768 258TRP CH2 2081 5.004 5.458 2.723 0.0941 -0.3777 0.6509 258TRP HH2 2082 5.103 5.454 2.678 0.2589 -0.6120 1.0279 258TRP C 2083 4.549 5.478 3.249 -0.1296 0.0276 0.0435 258TRP O 2084 4.611 5.545 3.325 0.2070 -0.9973 0.0024 259PHE N 2085 4.422 5.445 3.274 0.2843 -0.4806 0.3893 259PHE HN 2086 4.371 5.396 3.204 0.7931 -0.3329 -0.0929 259PHE CA 2087 4.341 5.495 3.388 -0.2188 0.3237 0.5444 259PHE HA 2088 4.400 5.549 3.461 -1.7291 -1.0896 2.9686 259PHE CB 2089 4.239 5.596 3.345 0.3283 -0.0430 0.4469 259PHE HB1 2090 4.190 5.650 3.428 1.3025 2.5067 -0.5072 259PHE HB2 2091 4.160 5.537 3.293 0.3380 0.0171 0.3633 259PHE CG 2092 4.288 5.699 3.242 -0.5893 0.0260 1.6812 259PHE CD1 2093 4.385 5.794 3.276 -0.1573 0.0747 -0.1619 259PHE HD1 2094 4.438 5.780 3.369 0.3568 -2.6460 -0.7606 259PHE CE1 2095 4.410 5.902 3.193 -0.3747 0.5159 -0.4476 259PHE HE1 2096 4.498 5.963 3.207 0.6989 -1.2505 0.8318 259PHE CZ 2097 4.340 5.915 3.071 0.3727 -0.0650 0.5126 259PHE HZ 2098 4.361 6.001 3.010 2.3828 -0.6375 0.3241 259PHE CD2 2099 4.215 5.712 3.123 -0.3026 1.2247 0.3630 259PHE HD2 2100 4.138 5.641 3.099 -0.5826 1.8119 -0.4920 259PHE CE2 2101 4.247 5.823 3.038 0.1779 0.7421 -0.0407 259PHE HE2 2102 4.199 5.812 2.942 -0.5305 1.2727 0.2437 259PHE C 2103 4.274 5.369 3.437 0.7909 0.7426 0.5610 259PHE O 2104 4.155 5.337 3.420 0.3376 0.2730 0.0655 260THR N 2105 4.358 5.280 3.489 0.2722 1.0197 0.3919 260THR HN 2106 4.456 5.298 3.495 0.5487 0.2509 -1.1441 260THR CA 2107 4.310 5.142 3.534 -0.3828 -0.9545 -0.0022 260THR HA 2108 4.256 5.103 3.449 1.0109 -0.0995 -1.3409 260THR CB 2109 4.422 5.043 3.541 -0.4657 -0.0693 0.7956 260THR HB 2110 4.447 5.024 3.435 -0.2602 2.6368 0.3010 260THR OG1 2111 4.390 4.912 3.595 0.3686 -0.6138 -0.2089 260THR HG1 2112 4.366 4.860 3.518 -1.1061 -0.8619 0.3831 260THR CG2 2113 4.531 5.107 3.635 0.5644 -0.0835 -0.1738 260THR HG21 2114 4.614 5.152 3.576 1.4986 0.2225 1.3326 260THR HG22 2115 4.580 5.029 3.698 -0.0879 1.2667 2.1121 260THR HG23 2116 4.493 5.182 3.707 1.7956 -0.9653 1.4527 260THR C 2117 4.210 5.136 3.655 -0.7641 -0.0707 -0.1108 260THR O 2118 4.117 5.055 3.658 0.3791 0.0691 -0.4402 261ASP N 2119 4.231 5.220 3.760 -0.2381 0.0567 0.0135 261ASP HN 2120 4.312 5.278 3.760 0.6931 -1.1586 -1.3774 261ASP CA 2121 4.147 5.217 3.879 0.0685 0.0906 -0.4284 261ASP HA 2122 4.078 5.134 3.882 -0.7042 0.7088 -0.9508 261ASP CB 2123 4.238 5.207 4.001 0.6724 -0.0691 0.0624 261ASP HB1 2124 4.282 5.106 4.016 2.2545 0.5137 -0.4177 261ASP HB2 2125 4.181 5.220 4.096 -0.3052 0.0518 -0.5251 261ASP CG 2126 4.352 5.308 3.999 0.7823 0.3694 0.0799 261ASP OD1 2127 4.443 5.294 4.085 -0.1560 0.8240 0.0404 261ASP OD2 2128 4.348 5.409 3.922 -0.2106 -0.2251 -0.0282 261ASP C 2129 4.062 5.349 3.898 -0.1539 -0.3878 -0.0345 261ASP O 2130 3.992 5.378 3.996 -0.2394 0.1046 0.1538 262THR N 2131 4.050 5.432 3.797 -0.0395 0.7422 0.3848 262THR HN 2132 4.115 5.403 3.728 -1.0899 -0.4530 -0.1562 262THR CA 2133 3.955 5.542 3.770 -0.7171 0.0462 -0.2035 262THR HA 2134 3.940 5.594 3.863 1.9432 1.6941 -0.5976 262THR CB 2135 4.000 5.638 3.658 0.3003 0.6505 0.1817 262THR HB 2136 3.980 5.590 3.560 1.8864 -1.0900 0.6399 262THR OG1 2137 4.132 5.681 3.682 0.4107 0.0654 -0.0293 262THR HG1 2138 4.186 5.616 3.727 0.1494 -1.8720 -2.2892 262THR CG2 2139 3.906 5.755 3.662 0.3522 -0.3448 -0.2004 262THR HG21 2140 3.911 5.800 3.763 0.2084 -1.4082 0.2935 262THR HG22 2141 3.801 5.730 3.637 0.6675 0.0147 -2.0495 262THR HG23 2142 3.923 5.842 3.595 -1.0352 0.7414 0.8146 262THR C 2143 3.813 5.486 3.729 -0.5313 -1.2244 -0.1041 262THR O 2144 3.806 5.404 3.640 0.0442 -0.1429 0.2408 263SER N 2145 3.707 5.530 3.797 0.2648 -0.0346 0.4037 263SER HN 2146 3.710 5.610 3.857 2.3296 1.6722 -1.7897 263SER CA 2147 3.573 5.484 3.770 -0.0298 0.2543 0.4456 263SER HA 2148 3.573 5.377 3.753 -1.6735 -0.1541 2.5969 263SER CB 2149 3.465 5.504 3.881 -0.5556 0.0992 -0.6980 263SER HB1 2150 3.359 5.513 3.849 -0.5049 3.2006 -0.3336 263SER HB2 2151 3.498 5.602 3.921 1.8605 -0.1372 -1.9653 263SER OG 2152 3.476 5.405 3.979 0.0782 0.0760 -0.4234 263SER HG1 2153 3.445 5.437 4.064 0.5894 1.2608 -0.6696 263SER C 2154 3.522 5.532 3.636 0.1596 -0.3287 -1.0048 263SER O 2155 3.550 5.643 3.592 0.0292 0.1872 -0.2544 264ILE N 2156 3.440 5.450 3.571 0.4401 0.4745 0.7575 264ILE HN 2157 3.425 5.360 3.611 3.0154 -0.6180 -0.5183 264ILE CA 2158 3.377 5.478 3.450 -0.1320 -0.2531 0.1402 264ILE HA 2159 3.434 5.559 3.406 -1.0613 0.5780 0.4358 264ILE CB 2160 3.382 5.367 3.342 0.2924 0.4708 -0.0484 264ILE HB 2161 3.319 5.280 3.369 0.7314 1.0680 3.2940 264ILE CG2 2162 3.334 5.417 3.206 0.0784 -0.9121 -0.0641 264ILE HG21 2163 3.387 5.513 3.192 1.0149 -1.4781 -0.4556 264ILE HG22 2164 3.224 5.437 3.212 0.0738 0.7827 -3.4608 264ILE HG23 2165 3.345 5.344 3.123 -1.5270 -0.5446 -0.6502 264ILE CG1 2166 3.526 5.302 3.332 -0.5150 -0.2208 -0.0176 264ILE HG11 2167 3.527 5.217 3.260 0.3412 -0.1037 -0.1582 264ILE HG12 2168 3.560 5.268 3.432 -0.7574 0.5921 0.3442 264ILE CD 2169 3.643 5.393 3.282 0.0834 -0.4009 0.4380 264ILE HD1 2170 3.598 5.457 3.203 1.4872 0.8361 0.5968 264ILE HD2 2171 3.731 5.335 3.248 -0.3166 -1.4904 1.1844 264ILE HD3 2172 3.673 5.462 3.364 -1.5028 0.4298 0.3619 264ILE C 2173 3.236 5.520 3.477 -0.2171 -0.0926 0.3220 264ILE O 2174 3.166 5.455 3.551 -0.1355 0.4082 -0.1399 265ILE N 2175 3.186 5.628 3.416 0.0697 -0.0093 0.1515 265ILE HN 2176 3.253 5.681 3.365 0.9328 -1.3214 -0.1379 265ILE CA 2177 3.042 5.663 3.413 1.1459 0.3377 0.4414 265ILE HA 2178 2.980 5.606 3.481 2.2242 -1.8476 -0.3143 265ILE CB 2179 3.031 5.814 3.441 0.4238 0.7056 0.6220 265ILE HB 2180 3.094 5.862 3.364 1.3810 0.2686 1.1231 265ILE CG2 2181 2.880 5.856 3.418 -0.1222 0.0526 0.0358 265ILE HG21 2182 2.851 5.837 3.312 -2.9930 -2.7402 1.1761 265ILE HG22 2183 2.854 5.958 3.452 0.2690 0.1816 -0.0438 265ILE HG23 2184 2.824 5.794 3.491 -1.1459 -0.5666 -1.2366 265ILE CG1 2185 3.081 5.855 3.577 0.7090 -0.2892 -0.0494 265ILE HG11 2186 3.188 5.825 3.583 1.2016 1.5813 1.4866 265ILE HG12 2187 3.029 5.798 3.656 1.8684 -0.2114 0.8034 265ILE CD 2188 3.079 6.008 3.613 0.6188 -0.2216 -1.1545 265ILE HD1 2189 3.129 6.075 3.541 0.3249 0.9861 -0.2743 265ILE HD2 2190 3.133 6.019 3.709 -2.3216 0.3906 0.5750 265ILE HD3 2191 2.974 6.046 3.617 0.5574 -0.4779 0.8030 265ILE C 2192 3.001 5.630 3.270 -0.1061 0.5838 -0.2319 265ILE O 2193 3.076 5.659 3.176 -0.1152 -0.1222 -0.1223 266LEU N 2194 2.895 5.558 3.246 0.4968 0.1607 0.1780 266LEU HN 2195 2.837 5.526 3.321 -1.1577 1.2441 -0.5746 266LEU CA 2196 2.852 5.517 3.110 -0.0769 0.1961 -0.4337 266LEU HA 2197 2.919 5.558 3.037 -1.6274 1.2484 -1.3382 266LEU CB 2198 2.869 5.364 3.089 0.9862 -0.3509 -0.0704 266LEU HB1 2199 2.824 5.317 3.179 2.7941 2.2065 2.3294 266LEU HB2 2200 2.980 5.358 3.096 0.9830 -0.0500 0.2402 266LEU CG 2201 2.813 5.309 2.950 0.1151 -0.0858 -0.8083 266LEU HG 2202 2.713 5.349 2.923 0.1359 0.2248 -0.4361 266LEU CD1 2203 2.909 5.335 2.838 -0.2820 0.0309 -0.3562 266LEU HD11 2204 3.011 5.315 2.876 0.0040 -0.9461 -1.5711 266LEU HD12 2205 2.898 5.437 2.797 -1.4591 -0.7020 -1.9969 266LEU HD13 2206 2.882 5.268 2.753 -4.0595 -0.8253 1.2906 266LEU CD2 2207 2.811 5.151 2.950 0.5228 -0.3636 0.0733 266LEU HD21 2208 2.758 5.117 3.041 1.3739 1.4206 1.2786 266LEU HD22 2209 2.903 5.097 2.981 -0.0256 0.0362 2.6277 266LEU HD23 2210 2.774 5.104 2.856 -0.0545 -0.3160 0.2722 266LEU C 2211 2.713 5.569 3.082 0.7420 -0.4854 -0.6872 266LEU O 2212 2.613 5.523 3.138 -0.1979 -0.3154 0.2667 267PHE N 2213 2.710 5.664 2.995 -0.2729 -0.1064 -0.2351 267PHE HN 2214 2.796 5.699 2.959 0.2695 -0.5960 0.5699 267PHE CA 2215 2.590 5.712 2.917 -0.0337 0.3757 0.2433 267PHE HA 2216 2.508 5.715 2.988 -0.6430 0.0333 -0.4247 267PHE CB 2217 2.606 5.849 2.842 0.3439 -0.7838 -0.1342 267PHE HB1 2218 2.536 5.855 2.755 1.6872 -2.4147 -1.4064 267PHE HB2 2219 2.709 5.873 2.808 0.3847 1.2512 1.3050 267PHE CG 2220 2.561 5.961 2.940 -0.2040 0.7023 0.1211 267PHE CD1 2221 2.643 6.052 3.007 -0.5622 0.2384 -0.9278 267PHE HD1 2222 2.750 6.059 2.993 -0.7332 0.7125 -2.0935 267PHE CE1 2223 2.591 6.151 3.095 0.4458 0.1835 0.1956 267PHE HE1 2224 2.659 6.227 3.130 -2.8856 3.1349 0.8118 267PHE CZ 2225 2.457 6.151 3.123 -0.6467 0.3300 0.0316 267PHE HZ 2226 2.420 6.228 3.189 -1.5044 -0.1204 0.0914 267PHE CD2 2227 2.428 5.960 2.976 -0.3712 -0.0904 -0.8229 267PHE HD2 2228 2.360 5.883 2.943 1.6914 -2.0630 -0.7087 267PHE CE2 2229 2.374 6.061 3.058 -0.1273 -0.0740 0.4026 267PHE HE2 2230 2.272 6.065 3.093 0.1040 0.0185 1.0801 267PHE C 2231 2.545 5.609 2.812 0.3854 0.2693 -0.2306 267PHE O 2232 2.632 5.578 2.733 -0.0886 0.4736 -0.1045 268LEU N 2233 2.416 5.567 2.807 0.5350 -0.1052 0.3478 268LEU HN 2234 2.365 5.586 2.891 1.3087 1.9749 0.4121 268LEU CA 2235 2.370 5.484 2.697 0.0202 0.0947 -0.0024 268LEU HA 2236 2.446 5.463 2.623 0.6024 2.6794 -0.2430 268LEU CB 2237 2.308 5.355 2.753 0.1657 0.1278 -0.4632 268LEU HB1 2238 2.235 5.304 2.687 0.6535 0.5061 -1.3054 268LEU HB2 2239 2.246 5.383 2.841 1.3590 1.5170 -0.0092 268LEU CG 2240 2.415 5.256 2.799 0.1073 0.0117 -0.2298 268LEU HG 2241 2.476 5.306 2.878 -2.4449 0.9002 1.3210 268LEU CD1 2242 2.339 5.146 2.874 -0.4731 -0.0226 -0.2501 268LEU HD11 2243 2.271 5.094 2.804 0.0453 0.0248 -0.7953 268LEU HD12 2244 2.278 5.187 2.957 1.8596 0.2210 1.4653 268LEU HD13 2245 2.404 5.069 2.922 -0.4901 0.8782 1.2695 268LEU CD2 2246 2.519 5.213 2.691 -0.1780 0.9862 0.6276 268LEU HD21 2247 2.579 5.301 2.660 2.0814 -0.7277 -0.2200 268LEU HD22 2248 2.469 5.175 2.599 2.2697 1.3723 -0.9630 268LEU HD23 2249 2.593 5.145 2.739 -1.2361 -1.1308 -0.5595 268LEU C 2250 2.260 5.558 2.615 -0.2255 0.0598 -0.0013 268LEU O 2251 2.155 5.590 2.666 -0.6253 -0.2275 -1.0069 269ASN N 2252 2.291 5.594 2.491 -0.3007 -0.0019 -0.3614 269ASN HN 2253 2.383 5.579 2.456 -0.4028 -1.0275 -0.2330 269ASN CA 2254 2.222 5.692 2.415 0.0194 0.7464 0.0888 269ASN HA 2255 2.189 5.771 2.482 -1.4567 -1.3818 2.0005 269ASN CB 2256 2.321 5.771 2.319 -0.5230 0.3774 -0.0149 269ASN HB1 2257 2.355 5.696 2.245 -0.3091 -0.5930 1.0308 269ASN HB2 2258 2.407 5.811 2.377 -0.5394 -0.1149 0.3670 269ASN CG 2259 2.262 5.885 2.238 -0.4967 -0.7433 -0.5398 269ASN OD1 2260 2.264 5.884 2.111 0.1414 -0.2567 0.2372 269ASN ND2 2261 2.216 5.982 2.317 -0.3825 0.0754 0.1730 269ASN HD21 2262 2.183 6.066 2.273 0.8628 1.3462 1.5215 269ASN HD22 2263 2.216 5.986 2.417 -0.7309 -1.1933 0.2348 269ASN C 2264 2.097 5.647 2.338 0.2581 0.4461 0.6755 269ASN O 2265 2.111 5.565 2.249 0.1097 0.6706 0.4282 270LYS N 2266 1.969 5.699 2.365 -0.2995 0.7114 0.3588 270LYS HN 2267 1.954 5.763 2.440 -1.2051 0.6472 0.2448 270LYS CA 2268 1.850 5.663 2.289 -0.4256 0.3310 0.4295 270LYS HA 2269 1.772 5.707 2.351 -1.1520 -1.3281 0.7549 270LYS CB 2270 1.845 5.730 2.145 -0.6789 -0.2490 0.3686 270LYS HB1 2271 1.760 5.700 2.080 -1.3490 2.0997 0.0738 270LYS HB2 2272 1.942 5.706 2.097 -1.2534 1.1736 -1.6094 270LYS CG 2273 1.826 5.880 2.168 0.7362 0.0382 1.0065 270LYS HG1 2274 1.923 5.918 2.206 0.7890 2.5810 -1.3640 270LYS HG2 2275 1.747 5.894 2.244 0.7303 -0.2310 1.0511 270LYS CD 2276 1.791 5.952 2.036 -0.0799 0.4954 0.7416 270LYS HD1 2277 1.757 6.054 2.064 -1.3275 0.1567 0.5602 270LYS HD2 2278 1.704 5.901 1.988 -0.7278 0.9044 1.4555 270LYS CE 2279 1.911 5.964 1.935 0.6054 -0.4593 -0.5719 270LYS HE1 2280 1.940 5.867 1.889 -2.6851 -0.8145 -2.2165 270LYS HE2 2281 2.005 5.996 1.985 -0.2940 0.5456 0.5273 270LYS NZ 2282 1.883 6.055 1.824 1.1811 0.1506 -0.0127 270LYS HZ1 2283 1.794 6.030 1.778 1.1204 -0.2002 0.2915 270LYS HZ2 2284 1.960 6.039 1.756 1.1654 -1.6161 0.3478 270LYS HZ3 2285 1.883 6.149 1.869 2.7731 -0.3517 1.1180 270LYS C 2286 1.793 5.523 2.295 -0.7589 -0.3355 -0.7783 270LYS O 2287 1.807 5.442 2.203 0.2806 0.7970 -0.5071 271LYS N 2288 1.715 5.493 2.405 -0.9068 0.2612 -0.6187 271LYS HN 2289 1.705 5.565 2.473 0.6877 -0.9081 0.9588 271LYS CA 2290 1.684 5.356 2.442 -0.1844 -0.0032 0.2546 271LYS HA 2291 1.781 5.309 2.445 -0.0787 0.0629 -1.1836 271LYS CB 2292 1.623 5.358 2.582 0.1953 -0.2027 -0.0958 271LYS HB1 2293 1.545 5.437 2.588 0.1991 -0.2190 0.2009 271LYS HB2 2294 1.695 5.396 2.658 0.0895 1.2012 -0.6763 271LYS CG 2295 1.545 5.233 2.627 0.1110 0.0180 0.1363 271LYS HG1 2296 1.608 5.141 2.627 -0.8819 -0.7174 1.9756 271LYS HG2 2297 1.450 5.219 2.571 -0.5898 1.1863 0.9935 271LYS CD 2298 1.499 5.244 2.776 0.0452 -0.1325 -0.3890 271LYS HD1 2299 1.589 5.271 2.835 -1.6969 -0.1459 2.4269 271LYS HD2 2300 1.466 5.146 2.817 0.6412 -0.5269 -0.8359 271LYS CE 2301 1.403 5.351 2.810 1.0499 -0.2869 0.2368 271LYS HE1 2302 1.423 5.451 2.765 -1.5848 0.7975 1.2407 271LYS HE2 2303 1.397 5.368 2.919 1.5526 -1.9989 0.5485 271LYS NZ 2304 1.263 5.316 2.767 0.5458 0.1779 -0.6055 271LYS HZ1 2305 1.257 5.328 2.664 4.3092 0.7678 -0.8911 271LYS HZ2 2306 1.195 5.378 2.814 1.0108 -0.5477 1.1327 271LYS HZ3 2307 1.234 5.217 2.785 1.9004 -0.1728 -0.2199 271LYS C 2308 1.591 5.286 2.340 -0.8184 -0.0954 -0.5070 271LYS O 2309 1.607 5.167 2.318 0.5654 -0.6273 0.3400 272ASP N 2310 1.497 5.350 2.273 -0.1619 -0.0257 -0.3749 272ASP HN 2311 1.491 5.448 2.290 0.2631 0.0964 -0.9182 272ASP CA 2312 1.408 5.293 2.177 0.2902 1.0732 0.5767 272ASP HA 2313 1.356 5.208 2.219 -0.7961 1.1235 -0.6184 272ASP CB 2314 1.292 5.397 2.148 -0.5349 0.5333 -0.1457 272ASP HB1 2315 1.225 5.388 2.236 -0.8908 0.7610 -0.3905 272ASP HB2 2316 1.240 5.346 2.063 3.2077 -3.7126 -0.2956 272ASP CG 2317 1.313 5.545 2.132 -0.7519 0.0331 -0.0148 272ASP OD1 2318 1.227 5.611 2.071 0.0753 0.1253 -0.1717 272ASP OD2 2319 1.416 5.598 2.184 0.2937 -0.6292 0.5168 272ASP C 2320 1.478 5.255 2.048 0.8044 -0.1939 0.5805 272ASP O 2321 1.446 5.155 1.981 -0.0164 0.3609 0.2617 273LEU N 2322 1.585 5.333 2.015 -0.2632 -0.6999 -0.1979 273LEU HN 2323 1.609 5.402 2.083 1.2799 -1.0868 -0.3219 273LEU CA 2324 1.663 5.320 1.891 0.5271 -0.6564 0.0903 273LEU HA 2325 1.600 5.282 1.812 -1.9877 2.2658 0.4982 273LEU CB 2326 1.735 5.448 1.863 -0.0185 -0.4709 0.3399 273LEU HB1 2327 1.810 5.464 1.943 0.3242 -0.2259 -0.0213 273LEU HB2 2328 1.657 5.527 1.862 1.1023 0.6699 -0.1275 273LEU CG 2329 1.812 5.448 1.735 -0.5499 0.1172 -0.3757 273LEU HG 2330 1.885 5.364 1.738 -1.4529 -0.6433 2.1960 273LEU CD1 2331 1.723 5.438 1.618 0.3370 -0.2651 0.7376 273LEU HD11 2332 1.781 5.451 1.524 -1.5974 -1.3291 -0.6894 273LEU HD12 2333 1.645 5.517 1.613 -0.2085 -0.8613 -0.9979 273LEU HD13 2334 1.656 5.349 1.611 1.6224 -1.2393 0.5480 273LEU CD2 2335 1.889 5.587 1.727 -0.7646 -0.5827 -0.7442 273LEU HD21 2336 1.949 5.589 1.633 1.0620 -0.1694 0.3771 273LEU HD22 2337 1.960 5.593 1.813 0.5289 1.4789 -1.8632 273LEU HD23 2338 1.829 5.678 1.750 -0.9693 -1.3768 2.2129 273LEU C 2339 1.761 5.208 1.921 0.7900 0.1522 -0.5407 273LEU O 2340 1.780 5.116 1.843 0.5548 0.3156 0.3935 274PHE N 2341 1.815 5.211 2.050 0.8333 0.1380 -0.1318 274PHE HN 2342 1.788 5.286 2.111 1.0464 -1.7003 2.3741 274PHE CA 2343 1.895 5.110 2.115 0.5671 0.2561 0.1479 274PHE HA 2344 1.984 5.095 2.057 -0.1815 0.4325 -1.0693 274PHE CB 2345 1.939 5.153 2.263 -0.9524 -0.1407 -0.6458 274PHE HB1 2346 1.851 5.200 2.313 -1.4743 -0.9874 -0.7374 274PHE HB2 2347 2.004 5.243 2.265 0.4412 -1.1061 -1.0913 274PHE CG 2348 1.990 5.053 2.365 0.3561 -0.4333 -0.0933 274PHE CD1 2349 2.123 5.033 2.405 -0.5440 -0.2953 0.0676 274PHE HD1 2350 2.203 5.093 2.364 0.3243 -0.3238 1.6543 274PHE CE1 2351 2.157 4.938 2.506 -0.2397 -0.2305 0.1609 274PHE HE1 2352 2.260 4.916 2.530 -0.4758 -0.9487 0.5452 274PHE CZ 2353 2.056 4.867 2.557 0.4254 0.1432 -0.6455 274PHE HZ 2354 2.084 4.780 2.615 2.4117 1.0612 -0.1421 274PHE CD2 2355 1.889 4.986 2.430 0.9145 -0.4646 0.2917 274PHE HD2 2356 1.786 4.997 2.403 1.2389 0.3150 -0.6651 274PHE CE2 2357 1.922 4.890 2.522 0.2349 0.9164 0.2548 274PHE HE2 2358 1.847 4.820 2.556 0.1666 -0.5641 -2.5746 274PHE C 2359 1.830 4.971 2.112 -0.2242 0.7335 0.3792 274PHE O 2360 1.892 4.873 2.060 -0.3607 -0.6877 0.5154 275GLU N 2361 1.704 4.961 2.154 -0.0401 -0.4516 -0.2397 275GLU HN 2362 1.668 5.038 2.207 0.3898 -0.6747 0.3820 275GLU CA 2363 1.614 4.840 2.147 -0.0865 -0.7489 -0.6374 275GLU HA 2364 1.665 4.765 2.205 -0.0281 1.0073 1.7144 275GLU CB 2365 1.478 4.858 2.216 0.3938 -0.1406 1.1282 275GLU HB1 2366 1.420 4.768 2.186 2.2895 -0.4751 -2.0175 275GLU HB2 2367 1.435 4.946 2.163 1.8887 -0.0697 -0.0416 275GLU CG 2368 1.480 4.874 2.376 -0.1211 -0.1893 0.0867 275GLU HG1 2369 1.576 4.922 2.405 -0.0479 -1.9094 3.0585 275GLU HG2 2370 1.481 4.767 2.405 2.2945 -0.7193 -1.6717 275GLU CD 2371 1.348 4.937 2.441 0.3379 -0.2009 0.3725 275GLU OE1 2372 1.239 4.947 2.385 -0.3310 -0.2596 0.5835 275GLU OE2 2373 1.365 4.974 2.572 0.2481 -0.1775 -0.6250 275GLU HE2 2374 1.283 5.007 2.608 -0.0281 -0.2568 -1.1732 275GLU C 2375 1.601 4.788 2.008 0.1298 0.3088 -0.5149 275GLU O 2376 1.623 4.669 1.994 -0.3284 0.4650 -0.0816 276GLU N 2377 1.571 4.874 1.906 -0.3987 0.1886 -0.1656 276GLU HN 2378 1.557 4.970 1.929 0.9845 0.7762 -1.5529 276GLU CA 2379 1.568 4.833 1.773 0.0284 -0.6564 -0.4401 276GLU HA 2380 1.500 4.749 1.768 2.3710 -3.0893 3.3183 276GLU CB 2381 1.501 4.937 1.672 -0.2892 -0.2645 0.7690 276GLU HB1 2382 1.537 4.907 1.571 2.7038 0.5960 1.4518 276GLU HB2 2383 1.548 5.036 1.694 0.7582 -0.4059 -0.6708 276GLU CG 2384 1.344 4.937 1.686 0.2746 0.0924 -0.0762 276GLU HG1 2385 1.324 4.994 1.779 -2.4134 0.0371 -0.5596 276GLU HG2 2386 1.302 4.834 1.693 -2.1196 1.0883 0.9933 276GLU CD 2387 1.279 5.002 1.572 0.5154 -0.3145 1.0474 276GLU OE1 2388 1.238 5.118 1.595 0.1130 0.3804 -0.4393 276GLU OE2 2389 1.258 4.948 1.463 0.5539 0.0543 -0.0236 276GLU C 2390 1.692 4.767 1.718 0.3152 1.2837 -0.6707 276GLU O 2391 1.678 4.665 1.649 -0.2989 0.3483 -0.0171 277LYS N 2392 1.809 4.819 1.754 0.1485 0.0624 0.4925 277LYS HN 2393 1.815 4.898 1.815 1.9063 0.4886 -0.1659 277LYS CA 2394 1.933 4.752 1.722 -0.8852 0.4103 0.1171 277LYS HA 2395 1.942 4.720 1.619 -3.3404 -2.8162 0.7489 277LYS CB 2396 2.051 4.854 1.747 -0.7632 -0.0072 -0.7509 277LYS HB1 2397 2.081 4.841 1.853 0.6986 -1.2315 -1.2729 277LYS HB2 2398 2.006 4.953 1.727 0.4204 0.3643 -1.7230 277LYS CG 2399 2.169 4.817 1.654 -0.1950 0.0694 -0.2627 277LYS HG1 2400 2.201 4.712 1.672 -1.8685 -0.1519 1.7923 277LYS HG2 2401 2.252 4.888 1.677 -0.2173 -0.3311 1.1639 277LYS CD 2402 2.137 4.840 1.502 -0.2613 -0.3467 0.2119 277LYS HD1 2403 2.091 4.941 1.499 -1.5546 -0.9362 -0.9756 277LYS HD2 2404 2.066 4.761 1.470 -2.6224 0.2353 3.4438 277LYS CE 2405 2.259 4.831 1.398 0.3091 0.0013 -0.2527 277LYS HE1 2406 2.291 4.725 1.390 -1.5662 -0.5867 -0.4026 277LYS HE2 2407 2.348 4.893 1.421 -0.5913 1.1763 0.1921 277LYS NZ 2408 2.210 4.876 1.265 -0.0625 -0.1040 0.4282 277LYS HZ1 2409 2.181 4.974 1.285 1.5051 0.9044 -1.7744 277LYS HZ2 2410 2.128 4.829 1.222 -0.3816 0.2583 0.6320 277LYS HZ3 2411 2.277 4.882 1.185 -1.7173 1.2073 -0.9452 277LYS C 2412 1.952 4.622 1.796 -0.1303 -1.1210 0.2749 277LYS O 2413 1.987 4.520 1.737 -0.4058 -0.3913 -0.0344 278ILE N 2414 1.924 4.611 1.928 0.3355 0.1641 0.1010 278ILE HN 2415 1.903 4.693 1.981 -1.6689 -0.8125 0.9542 278ILE CA 2416 1.924 4.482 2.000 0.2429 -0.7189 0.0163 278ILE HA 2417 2.020 4.435 1.989 0.5891 0.3110 -1.6408 278ILE CB 2418 1.882 4.511 2.147 -0.3477 -0.4469 -0.9355 278ILE HB 2419 1.787 4.569 2.144 -0.0107 0.1583 -0.3784 278ILE CG2 2420 1.854 4.382 2.226 -0.7940 -0.1887 -0.9143 278ILE HG21 2421 1.788 4.307 2.177 -2.5919 -0.6775 2.0213 278ILE HG22 2422 1.796 4.406 2.317 1.1521 0.6483 0.1729 278ILE HG23 2423 1.951 4.335 2.254 -0.5190 0.2966 -1.0371 278ILE CG1 2424 1.987 4.600 2.228 -0.3376 0.7323 -0.2781 278ILE HG11 2425 1.963 4.574 2.334 0.0052 -0.9394 -0.5878 278ILE HG12 2426 1.987 4.711 2.225 1.3726 0.8137 1.3064 278ILE CD 2427 2.136 4.557 2.216 0.1114 -0.3816 0.1630 278ILE HD1 2428 2.200 4.613 2.288 0.6980 -1.1949 0.2835 278ILE HD2 2429 2.158 4.594 2.113 -1.4867 0.6937 0.1808 278ILE HD3 2430 2.150 4.447 2.219 0.8950 -0.3895 -2.0464 278ILE C 2431 1.829 4.381 1.939 0.7051 0.4118 -0.0617 278ILE O 2432 1.867 4.268 1.918 -0.2365 0.6482 0.5144 279LYS N 2433 1.706 4.426 1.899 -0.1677 0.5142 -0.6196 279LYS HN 2434 1.691 4.518 1.932 2.5143 -0.1509 3.1198 279LYS CA 2435 1.595 4.344 1.846 -0.2965 0.2251 0.1408 279LYS HA 2436 1.578 4.269 1.922 -1.2838 0.0402 -0.2491 279LYS CB 2437 1.472 4.439 1.836 0.0068 -0.2621 -0.3295 279LYS HB1 2438 1.489 4.521 1.763 5.3559 0.6544 1.4975 279LYS HB2 2439 1.465 4.490 1.935 1.7996 -0.5093 -0.0433 279LYS CG 2440 1.336 4.369 1.804 -0.0849 -0.1901 -0.1825 279LYS HG1 2441 1.330 4.277 1.867 -0.0842 -0.0396 0.0411 279LYS HG2 2442 1.344 4.332 1.700 -0.9345 4.0808 -1.9852 279LYS CD 2443 1.201 4.453 1.815 -0.0048 -0.0690 0.2054 279LYS HD1 2444 1.202 4.492 1.919 0.8717 -0.0064 0.1818 279LYS HD2 2445 1.120 4.379 1.800 0.0714 -0.1685 0.2780 279LYS CE 2446 1.170 4.560 1.709 -0.0369 -0.2342 -0.6907 279LYS HE1 2447 1.177 4.511 1.609 2.0094 -0.0094 -0.7086 279LYS HE2 2448 1.252 4.635 1.718 -2.2445 2.2959 -0.4781 279LYS NZ 2449 1.044 4.633 1.736 -0.1044 0.4652 0.1014 279LYS HZ1 2450 0.967 4.567 1.759 0.1903 0.0898 0.0152 279LYS HZ2 2451 1.025 4.690 1.651 0.1620 3.1933 1.7342 279LYS HZ3 2452 1.058 4.689 1.823 1.4459 -0.4437 0.4799 279LYS C 2453 1.609 4.276 1.708 0.1375 0.1293 0.1012 279LYS O 2454 1.553 4.172 1.668 0.4019 0.0147 0.1520 280LYS N 2455 1.702 4.335 1.634 -0.0549 0.5238 0.3984 280LYS HN 2456 1.746 4.417 1.671 0.3859 0.0464 0.9448 280LYS CA 2457 1.749 4.294 1.507 0.4323 0.6356 -0.0466 280LYS HA 2458 1.691 4.215 1.461 -0.8610 1.4085 0.2327 280LYS CB 2459 1.745 4.420 1.421 0.2693 -0.3989 -0.1892 280LYS HB1 2460 1.785 4.400 1.319 -1.5319 -4.0051 -0.3700 280LYS HB2 2461 1.808 4.494 1.475 -0.2598 -0.8279 1.0688 280LYS CG 2462 1.595 4.474 1.406 0.1964 0.6071 -0.3809 280LYS HG1 2463 1.594 4.572 1.355 1.1078 1.0579 0.4474 280LYS HG2 2464 1.547 4.496 1.504 1.0803 2.1998 -0.2687 280LYS CD 2465 1.502 4.387 1.313 0.1431 0.4374 -0.1151 280LYS HD1 2466 1.405 4.441 1.307 0.6958 1.4138 -0.4375 280LYS HD2 2467 1.486 4.288 1.362 -0.4787 0.4205 -0.3433 280LYS CE 2468 1.553 4.369 1.170 -0.3825 0.0974 0.3860 280LYS HE1 2469 1.637 4.297 1.162 0.1444 0.7121 0.2768 280LYS HE2 2470 1.582 4.468 1.128 -1.0579 -0.6519 -2.0160 280LYS NZ 2471 1.434 4.319 1.092 -0.1427 -0.7935 -0.1368 280LYS HZ1 2472 1.462 4.263 1.008 1.6634 -1.0801 0.6027 280LYS HZ2 2473 1.377 4.400 1.062 0.2787 0.1531 1.5076 280LYS HZ3 2474 1.376 4.259 1.154 1.5335 -0.3090 2.0327 280LYS C 2475 1.883 4.223 1.503 -0.3167 0.3839 -0.0015 280LYS O 2476 1.928 4.174 1.405 -0.3415 -0.9232 0.2097 281SER N 2477 1.954 4.213 1.624 0.4528 -0.5455 -0.0576 281SER HN 2478 1.914 4.249 1.708 -0.4761 -0.5239 -0.4936 281SER CA 2479 2.085 4.157 1.655 0.5855 -0.4689 0.5428 281SER HA 2480 2.141 4.176 1.565 -0.0327 1.1019 0.4496 281SER CB 2481 2.164 4.231 1.768 0.3231 0.1069 -0.2634 281SER HB1 2482 2.259 4.184 1.800 -1.4523 -1.7945 2.5810 281SER HB2 2483 2.095 4.244 1.854 -0.9191 -0.2246 -1.1847 281SER OG 2484 2.205 4.356 1.728 0.1662 -0.4181 -0.1426 281SER HG1 2485 2.127 4.411 1.735 -0.0751 -0.9754 2.7520 281SER C 2486 2.075 4.010 1.673 0.3834 -0.4351 -0.0668 281SER O 2487 1.974 3.958 1.719 -0.0140 0.3165 -0.1312 282PRO N 2488 2.180 3.933 1.643 0.2025 0.3908 -0.1644 282PRO CD 2489 2.291 3.972 1.563 -1.1532 -0.0530 0.1910 282PRO HD1 2490 2.364 4.017 1.633 -0.4876 0.6371 -0.9199 282PRO HD2 2491 2.267 4.036 1.476 2.4880 -1.2328 -1.9159 282PRO CA 2492 2.190 3.791 1.680 -0.2417 0.0382 -0.2747 282PRO HA 2493 2.104 3.744 1.635 -0.5505 -0.2086 0.5529 282PRO CB 2494 2.327 3.743 1.623 -0.1656 0.0021 -0.4664 282PRO HB1 2495 2.328 3.638 1.586 0.9658 0.9329 -3.3255 282PRO HB2 2496 2.408 3.759 1.697 -1.4176 0.6486 0.8268 282PRO CG 2497 2.352 3.842 1.515 -0.5547 -0.7087 0.7948 282PRO HG1 2498 2.457 3.873 1.497 -1.6942 1.7247 -2.6418 282PRO HG2 2499 2.313 3.805 1.418 -0.2612 -1.6537 1.0225 282PRO C 2500 2.185 3.766 1.828 0.2858 -0.2512 0.3262 282PRO O 2501 2.264 3.831 1.892 -0.2779 -0.2345 0.3003 283LEU N 2502 2.095 3.687 1.888 -0.2495 -0.0116 -0.1718 283LEU HN 2503 2.036 3.628 1.834 -0.6149 0.6577 -0.5085 283LEU CA 2504 2.066 3.683 2.030 0.5582 0.6682 0.2273 283LEU HA 2505 2.013 3.776 2.045 0.4024 0.5905 0.1688 283LEU CB 2506 1.971 3.570 2.065 -0.5029 0.3176 0.7252 283LEU HB1 2507 1.963 3.567 2.176 0.1981 1.3594 0.8142 283LEU HB2 2508 2.008 3.474 2.023 0.2902 0.8441 0.1896 283LEU CG 2509 1.833 3.588 2.002 0.2730 -0.3797 0.5565 283LEU HG 2510 1.837 3.598 1.891 -1.2922 0.4812 0.5365 283LEU CD1 2511 1.747 3.457 2.022 -0.0409 0.2570 0.1568 283LEU HD11 2512 1.796 3.379 1.961 -0.0762 0.4763 -0.1510 283LEU HD12 2513 1.645 3.465 1.980 -0.5031 -0.9344 1.0256 283LEU HD13 2514 1.742 3.427 2.129 -0.6682 -2.2331 -0.5126 283LEU CD2 2515 1.755 3.711 2.052 -0.0775 -0.1618 0.8078 283LEU HD21 2516 1.815 3.803 2.070 2.0900 -1.5943 1.3877 283LEU HD22 2517 1.700 3.677 2.142 1.8417 -0.8911 1.7664 283LEU HD23 2518 1.675 3.739 1.980 0.1967 1.2336 1.0079 283LEU C 2519 2.178 3.681 2.135 -0.6009 -0.0001 0.0149 283LEU O 2520 2.196 3.767 2.217 -0.1679 0.3337 0.0195 284THR N 2521 2.278 3.594 2.120 -0.4665 0.0999 -0.4607 284THR HN 2522 2.275 3.533 2.042 -0.8519 -0.6240 0.1093 284THR CA 2523 2.397 3.579 2.209 -0.1487 0.2076 -0.2420 284THR HA 2524 2.362 3.601 2.309 0.2612 0.5577 -0.1752 284THR CB 2525 2.464 3.439 2.225 0.5068 0.8436 -0.0336 284THR HB 2526 2.544 3.446 2.301 1.1624 1.5027 -0.7652 284THR OG1 2527 2.527 3.391 2.107 0.2910 0.1142 -0.3047 284THR HG1 2528 2.461 3.390 2.037 1.3098 0.7954 -1.3011 284THR CG2 2529 2.357 3.339 2.271 -0.2878 0.2307 0.2321 284THR HG21 2530 2.327 3.356 2.377 -0.8872 -1.4017 0.3650 284THR HG22 2531 2.400 3.236 2.277 -0.3056 0.2836 1.6066 284THR HG23 2532 2.272 3.334 2.200 0.2634 -2.0689 -0.3727 284THR C 2533 2.505 3.678 2.189 -0.1844 0.1987 0.2281 284THR O 2534 2.598 3.698 2.267 -0.1734 -0.2675 -0.5383 285ILE N 2535 2.503 3.752 2.070 0.1097 0.5353 -0.0372 285ILE HN 2536 2.422 3.735 2.014 0.5127 0.1762 -0.5208 285ILE CA 2537 2.587 3.872 2.052 0.1997 0.3718 0.4584 285ILE HA 2538 2.690 3.847 2.076 0.2085 -1.9037 -1.5146 285ILE CB 2539 2.579 3.917 1.900 0.0663 -0.2069 -0.4142 285ILE HB 2540 2.471 3.926 1.878 -0.0387 -0.2506 0.0838 285ILE CG2 2541 2.639 4.056 1.876 0.3510 -0.0433 0.2731 285ILE HG21 2542 2.673 4.077 1.773 2.6093 1.2866 1.2118 285ILE HG22 2543 2.729 4.063 1.940 0.4433 -1.8177 0.3949 285ILE HG23 2544 2.577 4.136 1.922 -0.2390 -0.5267 0.3448 285ILE CG1 2545 2.651 3.814 1.809 0.2777 0.3121 0.1100 285ILE HG11 2546 2.642 3.844 1.702 -0.2727 -0.2732 -0.0092 285ILE HG12 2547 2.594 3.720 1.816 -0.1446 0.6513 1.3708 285ILE CD 2548 2.803 3.796 1.836 0.2754 0.3451 0.0066 285ILE HD1 2549 2.865 3.770 1.747 0.7026 0.6384 0.2105 285ILE HD2 2550 2.839 3.722 1.911 1.4785 0.8375 -0.0560 285ILE HD3 2551 2.843 3.890 1.882 -1.0827 0.4577 1.0027 285ILE C 2552 2.544 3.988 2.146 -0.5866 -0.3487 -0.1887 285ILE O 2553 2.621 4.074 2.186 0.4031 -0.0324 -0.0357 286CYS N 2554 2.413 4.004 2.177 0.5956 0.0869 0.4720 286CYS HN 2555 2.360 3.937 2.125 -0.9241 0.7612 1.0930 286CYS CA 2556 2.346 4.102 2.259 -0.0953 0.2216 0.1220 286CYS HA 2557 2.384 4.199 2.230 1.8131 -0.6485 -0.4307 286CYS CB 2558 2.192 4.095 2.252 -0.5490 -0.3904 0.3096 286CYS HB1 2559 2.142 4.170 2.316 -0.5087 -0.7549 0.7763 286CYS HB2 2560 2.177 3.995 2.300 -0.5971 -0.1597 0.7824 286CYS SG 2561 2.110 4.096 2.084 0.1002 0.5206 0.4298 286CYS HG1 2562 2.148 3.972 2.058 0.1366 0.3115 1.4418 286CYS C 2563 2.396 4.090 2.402 0.4099 -0.0140 -0.0870 286CYS O 2564 2.421 4.194 2.466 0.2937 0.2566 0.4468 287TYR N 2565 2.403 3.961 2.462 -0.2581 -0.2788 0.0442 287TYR HN 2566 2.365 3.879 2.421 1.7043 -1.0255 -0.3861 287TYR CA 2567 2.470 3.938 2.582 -0.3351 -0.4456 -1.1940 287TYR HA 2568 2.562 3.994 2.581 -1.5324 1.7267 0.5077 287TYR CB 2569 2.393 3.990 2.711 0.7212 -0.9143 0.3377 287TYR HB1 2570 2.293 3.943 2.721 0.0191 -0.0570 -1.9039 287TYR HB2 2571 2.375 4.099 2.702 1.6810 -0.8494 -1.2424 287TYR CG 2572 2.474 3.973 2.831 0.0826 -0.6023 0.0403 287TYR CD1 2573 2.579 4.062 2.867 -0.0881 0.1717 0.3435 287TYR HD1 2574 2.608 4.149 2.811 -3.2161 0.7725 -0.4904 287TYR CE1 2575 2.657 4.034 2.975 -0.5130 0.2729 -0.5248 287TYR HE1 2576 2.737 4.102 3.001 -0.8413 0.4435 0.0613 287TYR CZ 2577 2.623 3.931 3.066 -0.0521 -0.2214 -0.4034 287TYR OH 2578 2.704 3.915 3.176 0.3368 0.0013 -0.4083 287TYR HH 2579 2.658 3.857 3.237 -2.2055 -0.0459 -2.2455 287TYR CD2 2580 2.427 3.880 2.923 -0.5500 -0.4175 0.2272 287TYR HD2 2581 2.336 3.824 2.905 -0.3826 -0.1009 -1.8675 287TYR CE2 2582 2.502 3.853 3.043 -0.9319 0.3802 -0.4971 287TYR HE2 2583 2.479 3.772 3.111 5.0871 -0.5160 1.1003 287TYR C 2584 2.490 3.789 2.585 -0.0562 0.1610 -0.1377 287TYR O 2585 2.401 3.731 2.527 0.2353 0.6462 0.0637 288PRO N 2586 2.591 3.722 2.637 -0.5599 0.0414 0.1352 288PRO CD 2587 2.722 3.779 2.684 0.1020 -0.4239 -0.0466 288PRO HD1 2588 2.714 3.792 2.794 -1.4022 -2.5860 0.1750 288PRO HD2 2589 2.758 3.870 2.631 -0.7192 -0.1166 -0.1017 288PRO CA 2590 2.600 3.579 2.616 0.2746 0.3837 -0.5670 288PRO HA 2591 2.593 3.562 2.509 3.3084 -0.6293 -0.7096 288PRO CB 2592 2.739 3.538 2.670 0.6262 -0.0561 -0.2678 288PRO HB1 2593 2.773 3.450 2.613 -3.5234 -2.6352 0.7984 288PRO HB2 2594 2.736 3.502 2.775 -0.7573 0.1238 -0.2219 288PRO CG 2595 2.820 3.667 2.649 -0.1820 -0.1961 -0.1449 288PRO HG1 2596 2.914 3.656 2.707 -0.2505 2.2653 0.5258 288PRO HG2 2597 2.857 3.675 2.544 0.2005 -1.4630 -0.1332 288PRO C 2598 2.491 3.498 2.679 0.4387 0.2903 0.6138 288PRO O 2599 2.463 3.386 2.631 -0.1660 -0.3541 0.4429 289GLU N 2600 2.439 3.538 2.794 0.3705 -0.0187 -0.3449 289GLU HN 2601 2.469 3.619 2.844 -0.6552 1.3207 -1.8232 289GLU CA 2602 2.333 3.473 2.860 -0.7007 0.2308 -0.2300 289GLU HA 2603 2.345 3.365 2.863 -1.5865 0.1301 -0.0140 289GLU CB 2604 2.337 3.508 3.010 -0.1732 0.6058 -0.3159 289GLU HB1 2605 2.241 3.476 3.055 -1.5184 3.0738 -1.2546 289GLU HB2 2606 2.346 3.618 3.024 0.7682 0.2447 2.4374 289GLU CG 2607 2.454 3.452 3.094 -0.1179 0.8305 0.4703 289GLU HG1 2608 2.485 3.541 3.152 -3.1123 2.5393 -0.3082 289GLU HG2 2609 2.532 3.404 3.031 0.0149 0.4862 0.9005 289GLU CD 2610 2.405 3.343 3.185 -0.9002 0.5808 -0.0828 289GLU OE1 2611 2.467 3.321 3.294 -0.7473 0.1223 0.1346 289GLU OE2 2612 2.303 3.270 3.161 0.0076 -0.0849 -0.3858 289GLU C 2613 2.200 3.498 2.807 0.2281 0.1143 -0.3494 289GLU O 2614 2.104 3.426 2.839 0.2749 -0.1904 -0.6740 290TYR N 2615 2.181 3.603 2.719 0.7440 -0.2051 -0.4420 290TYR HN 2616 2.260 3.651 2.682 1.0745 -1.2656 -1.1482 290TYR CA 2617 2.054 3.648 2.659 0.2173 0.1872 -0.1171 290TYR HA 2618 1.987 3.639 2.743 1.1114 1.0218 0.6964 290TYR CB 2619 2.066 3.800 2.626 -0.1984 -0.4101 0.0970 290TYR HB1 2620 2.148 3.824 2.555 -0.6706 6.3183 1.2085 290TYR HB2 2621 2.108 3.840 2.721 0.2241 0.6998 -0.5290 290TYR CG 2622 1.934 3.866 2.578 0.4142 0.6116 0.4910 290TYR CD1 2623 1.916 3.888 2.439 0.6802 -0.0542 -0.1971 290TYR HD1 2624 1.996 3.868 2.369 -0.6426 -0.7786 -1.5531 290TYR CE1 2625 1.803 3.954 2.386 0.5194 0.1751 -0.4831 290TYR HE1 2626 1.794 3.980 2.282 1.9276 -1.0088 -0.9295 290TYR CZ 2627 1.711 3.999 2.475 0.1059 0.6222 0.0645 290TYR OH 2628 1.601 4.075 2.426 0.0704 -0.2903 -0.4617 290TYR HH 2629 1.598 4.079 2.330 -1.5954 0.6919 -0.4138 290TYR CD2 2630 1.833 3.899 2.662 -0.0227 -0.8123 0.2266 290TYR HD2 2631 1.834 3.880 2.768 -2.3242 -2.0479 0.0679 290TYR CE2 2632 1.718 3.971 2.609 0.1386 0.6110 -0.6377 290TYR HE2 2633 1.640 4.011 2.672 2.0031 1.1849 1.4819 290TYR C 2634 2.002 3.557 2.551 -0.1079 0.9856 -0.7352 290TYR O 2635 2.078 3.501 2.470 0.3266 -0.1339 -0.2251 291ALA N 2636 1.871 3.530 2.547 -0.2301 0.0747 -0.1856 291ALA HN 2637 1.806 3.565 2.615 -0.9765 -0.6254 -0.5198 291ALA CA 2638 1.812 3.435 2.460 0.1978 -0.9888 -0.3935 291ALA HA 2639 1.871 3.422 2.370 1.1371 -1.1584 0.2369 291ALA CB 2640 1.799 3.300 2.528 -0.7882 0.4828 0.9515 291ALA HB1 2641 1.758 3.222 2.460 0.0374 -0.4646 1.5051 291ALA HB2 2642 1.736 3.291 2.619 -0.2596 -1.6164 1.1775 291ALA HB3 2643 1.902 3.260 2.543 -0.5601 0.6368 -0.1581 291ALA C 2644 1.673 3.489 2.423 -0.5591 -1.1846 -0.4315 291ALA O 2645 1.575 3.422 2.403 0.5609 -0.1594 0.0378 292GLY N 2646 1.651 3.623 2.419 0.1145 -0.1069 -0.7037 292GLY HN 2647 1.731 3.676 2.445 1.6284 -1.6761 -1.9148 292GLY CA 2648 1.521 3.682 2.391 -0.8954 0.0893 0.0767 292GLY HA1 2649 1.460 3.618 2.329 -1.1815 -0.8580 1.2964 292GLY HA2 2650 1.546 3.777 2.346 -0.8259 0.1792 0.3013 292GLY C 2651 1.444 3.724 2.513 0.0375 0.0542 -0.9059 292GLY O 2652 1.475 3.689 2.631 0.1574 0.4131 -0.0555 293SER N 2653 1.334 3.789 2.485 -0.6991 0.0367 0.0539 293SER HN 2654 1.301 3.802 2.392 -1.5990 2.5997 0.6458 293SER CA 2655 1.244 3.848 2.586 -0.6710 0.5499 -0.3517 293SER HA 2656 1.204 3.773 2.652 -0.0999 -0.1872 -0.8202 293SER CB 2657 1.292 3.980 2.659 0.6830 -0.5615 0.2037 293SER HB1 2658 1.296 4.066 2.589 0.8810 -2.0164 -1.6338 293SER HB2 2659 1.388 3.968 2.712 -0.6390 -1.6627 2.5081 293SER OG 2660 1.197 4.026 2.762 0.4472 0.1405 0.0380 293SER HG1 2661 1.207 3.972 2.840 -1.2496 -1.9923 -1.1180 293SER C 2662 1.134 3.888 2.504 0.0744 0.0476 -0.2253 293SER O 2663 1.142 3.934 2.390 -0.3157 -0.1833 0.1172 294ASN N 2664 1.018 3.884 2.565 0.2847 -0.1480 -0.1746 294ASN HN 2665 1.015 3.850 2.659 -1.7506 0.0339 -0.1277 294ASN CA 2666 0.898 3.950 2.509 -0.6147 0.8036 -0.2285 294ASN HA 2667 0.900 3.937 2.401 0.0146 -1.0700 -0.0230 294ASN CB 2668 0.777 3.876 2.561 -0.0279 0.6565 0.0342 294ASN HB1 2669 0.679 3.895 2.512 -1.3628 -1.9557 1.4763 294ASN HB2 2670 0.745 3.890 2.666 2.7919 4.5822 0.6012 294ASN CG 2671 0.780 3.726 2.533 -0.4448 -0.3003 -0.0661 294ASN OD1 2672 0.751 3.680 2.423 0.3334 0.6722 0.4806 294ASN ND2 2673 0.831 3.645 2.625 0.1794 0.7413 -0.1363 294ASN HD21 2674 0.889 3.689 2.694 2.5871 -1.2089 -0.7794 294ASN HD22 2675 0.853 3.555 2.588 -2.2851 0.8363 -2.1466 294ASN C 2676 0.879 4.098 2.529 -0.0940 0.4279 0.1932 294ASN O 2677 0.784 4.162 2.475 -0.1066 -0.5769 0.1801 295THR N 2678 0.959 4.154 2.619 -0.5765 -0.3221 -0.6591 295THR HN 2679 1.027 4.095 2.662 0.3944 0.8005 -0.5864 295THR CA 2680 0.957 4.291 2.662 0.7670 -0.8483 0.2393 295THR HA 2681 0.887 4.351 2.605 1.3069 1.1236 1.5289 295THR CB 2682 0.925 4.302 2.811 -0.1827 0.2399 -0.2020 295THR HB 2683 1.007 4.254 2.868 0.7672 0.2943 -1.4738 295THR OG1 2684 0.806 4.234 2.842 -0.2674 -0.2908 -0.2733 295THR HG1 2685 0.819 4.140 2.829 -1.6329 -0.7410 1.2268 295THR CG2 2686 0.915 4.450 2.849 0.6785 -0.0329 -0.2125 295THR HG21 2687 0.845 4.508 2.787 -2.3791 -2.1256 1.0272 295THR HG22 2688 1.016 4.494 2.834 1.1848 -0.5765 1.3613 295THR HG23 2689 0.901 4.455 2.959 1.5114 1.4402 -0.1525 295THR C 2690 1.090 4.350 2.639 -0.0435 -0.0102 0.5183 295THR O 2691 1.190 4.323 2.707 0.0465 0.3021 -0.0025 296TYR N 2692 1.098 4.442 2.541 -0.0684 -0.6014 0.0309 296TYR HN 2693 1.008 4.478 2.517 -1.5886 -0.8627 4.3764 296TYR CA 2694 1.220 4.512 2.503 0.3367 -0.0132 0.4322 296TYR HA 2695 1.301 4.443 2.487 -0.7762 -1.6021 1.3406 296TYR CB 2696 1.190 4.603 2.375 0.3714 -0.7733 0.0848 296TYR HB1 2697 1.289 4.643 2.342 -0.2433 2.2921 1.6268 296TYR HB2 2698 1.124 4.689 2.398 0.2306 -0.2437 -2.0866 296TYR CG 2699 1.145 4.506 2.268 -0.0263 -0.2800 0.3966 296TYR CD1 2700 1.016 4.503 2.218 -0.5881 0.8036 -0.1764 296TYR HD1 2701 0.943 4.573 2.257 -2.7943 -1.2841 -0.3219 296TYR CE1 2702 0.983 4.399 2.130 1.3521 -0.0609 0.8222 296TYR HE1 2703 0.881 4.377 2.103 1.2045 -1.5079 2.3503 296TYR CZ 2704 1.079 4.306 2.085 -0.2967 -0.3680 -0.2166 296TYR OH 2705 1.042 4.200 2.002 -0.3270 0.0811 -0.3277 296TYR HH 2706 0.954 4.219 1.967 0.0448 0.7235 -0.9560 296TYR CD2 2707 1.243 4.415 2.227 -0.7562 -1.1802 0.1882 296TYR HD2 2708 1.344 4.432 2.260 -0.8981 -1.6245 0.8844 296TYR CE2 2709 1.212 4.315 2.132 0.2715 -0.2684 0.0466 296TYR HE2 2710 1.286 4.247 2.093 0.7548 -0.2801 0.9564 296TYR C 2711 1.275 4.603 2.614 -0.4553 -0.1708 0.1795 296TYR O 2712 1.390 4.630 2.641 -0.4083 0.1411 -0.1090 297GLU N 2713 1.182 4.664 2.690 0.3098 0.2518 -0.5146 297GLU HN 2714 1.085 4.660 2.666 -0.2450 -0.0765 1.5590 297GLU CA 2715 1.208 4.747 2.809 -0.5408 0.1799 -0.3307 297GLU HA 2716 1.266 4.834 2.783 0.5453 0.1472 1.8150 297GLU CB 2717 1.072 4.806 2.862 -0.0907 -0.2062 -0.3342 297GLU HB1 2718 1.088 4.857 2.960 2.6512 0.0576 -0.8479 297GLU HB2 2719 1.007 4.716 2.869 -0.1150 -0.1400 0.3777 297GLU CG 2720 1.000 4.915 2.769 0.3356 0.3515 0.0094 297GLU HG1 2721 0.900 4.950 2.802 -0.3040 -0.8968 -0.5525 297GLU HG2 2722 0.977 4.861 2.675 1.1440 -1.8043 0.9772 297GLU CD 2723 1.089 5.038 2.750 0.0032 -0.8129 -0.0563 297GLU OE1 2724 1.129 5.101 2.855 -0.1044 -0.3459 -0.2686 297GLU OE2 2725 1.135 5.081 2.639 -0.1568 0.3485 0.1011 297GLU C 2726 1.293 4.672 2.914 -0.2065 -0.4518 0.2126 297GLU O 2727 1.385 4.722 2.985 0.6516 -0.2298 -0.2983 298GLU N 2728 1.259 4.542 2.935 0.9994 0.0703 -0.9339 298GLU HN 2729 1.179 4.501 2.892 0.6448 0.8658 -1.0375 298GLU CA 2730 1.329 4.452 3.017 0.6674 -0.1810 0.1347 298GLU HA 2731 1.356 4.505 3.107 1.9607 -0.6469 0.0462 298GLU CB 2732 1.243 4.334 3.053 0.3076 0.2957 0.4908 298GLU HB1 2733 1.301 4.253 3.102 -0.2097 0.8582 2.0798 298GLU HB2 2734 1.191 4.286 2.967 -1.1087 0.8923 0.9714 298GLU CG 2735 1.136 4.383 3.154 0.9351 0.0939 -0.2211 298GLU HG1 2736 1.058 4.445 3.104 1.2834 0.3607 -0.4389 298GLU HG2 2737 1.187 4.450 3.228 0.8832 0.8407 -0.8502 298GLU CD 2738 1.067 4.274 3.236 0.2328 -0.8901 0.2039 298GLU OE1 2739 1.085 4.276 3.364 -0.8339 -0.1139 0.6338 298GLU OE2 2740 0.986 4.190 3.190 0.4268 0.0234 0.9213 298GLU C 2741 1.451 4.386 2.955 -0.1315 0.0953 0.1181 298GLU O 2742 1.541 4.340 3.023 -0.9585 -0.1763 0.0341 299ALA N 2743 1.467 4.393 2.826 -0.3810 0.0185 -0.1610 299ALA HN 2744 1.394 4.424 2.766 -0.7768 -1.2688 -0.3744 299ALA CA 2745 1.604 4.369 2.774 0.2760 -0.2238 0.3419 299ALA HA 2746 1.644 4.280 2.821 2.1307 -0.6941 -1.9266 299ALA CB 2747 1.597 4.353 2.618 -0.5180 0.3292 -0.4363 299ALA HB1 2748 1.529 4.270 2.588 -1.3688 0.5097 0.9178 299ALA HB2 2749 1.692 4.314 2.576 -1.0199 -0.2222 -1.0830 299ALA HB3 2750 1.562 4.447 2.571 -0.2685 1.0441 0.7557 299ALA C 2751 1.693 4.487 2.808 -0.6758 0.2306 -0.3231 299ALA O 2752 1.806 4.464 2.848 0.5180 -0.2249 -0.0841 300ALA N 2753 1.641 4.610 2.805 -0.5702 0.0360 -0.1662 300ALA HN 2754 1.551 4.627 2.765 -1.0529 1.6307 1.4704 300ALA CA 2755 1.724 4.728 2.832 -0.0074 -0.4722 -0.4848 300ALA HA 2756 1.820 4.718 2.782 0.6140 0.3435 0.4973 300ALA CB 2757 1.650 4.863 2.781 -0.3497 -0.5310 -0.2165 300ALA HB1 2758 1.555 4.879 2.837 -0.1576 0.5451 -0.1787 300ALA HB2 2759 1.624 4.835 2.677 2.8669 1.2002 -1.6389 300ALA HB3 2760 1.710 4.956 2.777 0.7710 -1.2144 -4.2522 300ALA C 2761 1.783 4.740 2.972 0.2423 0.3346 -0.2187 300ALA O 2762 1.902 4.777 2.984 0.5088 0.1942 -0.2009 301ALA N 2763 1.702 4.720 3.071 0.4909 -0.2261 -0.1286 301ALA HN 2764 1.607 4.708 3.043 0.7040 -1.3007 -0.4768 301ALA CA 2765 1.740 4.724 3.208 0.1986 0.0030 -0.1293 301ALA HA 2766 1.788 4.817 3.234 -0.5815 -0.0682 1.7118 301ALA CB 2767 1.608 4.712 3.292 -0.0515 -0.0490 -0.6150 301ALA HB1 2768 1.544 4.631 3.251 -0.4882 -0.8243 1.4659 301ALA HB2 2769 1.555 4.810 3.285 -1.4061 -0.6737 0.4858 301ALA HB3 2770 1.630 4.687 3.398 -1.4003 -1.0644 -0.5436 301ALA C 2771 1.826 4.609 3.242 0.0778 0.7249 -0.3526 301ALA O 2772 1.907 4.610 3.336 0.0601 0.3323 0.5370 302TYR N 2773 1.809 4.499 3.162 -0.5085 0.5582 -0.6957 302TYR HN 2774 1.720 4.479 3.121 -1.1324 -0.7115 1.1535 302TYR CA 2775 1.892 4.383 3.165 -0.6718 -0.2755 -0.4266 302TYR HA 2776 1.901 4.351 3.268 -0.9748 -0.9282 -0.5981 302TYR CB 2777 1.841 4.257 3.097 -0.1260 0.2241 0.8015 302TYR HB1 2778 1.816 4.266 2.989 -0.3610 -0.8149 0.7586 302TYR HB2 2779 1.744 4.222 3.139 -0.5697 -0.5560 -0.8238 302TYR CG 2780 1.933 4.139 3.107 0.0277 -0.4341 0.1088 302TYR CD1 2781 1.968 4.064 2.993 -0.4498 0.6989 -0.2616 302TYR HD1 2782 1.936 4.083 2.891 0.1369 1.9852 -0.2190 302TYR CE1 2783 2.045 3.948 3.007 -0.3247 0.8566 -0.0977 302TYR HE1 2784 2.072 3.879 2.928 0.8274 -0.1254 1.1143 302TYR CZ 2785 2.103 3.916 3.126 0.0367 0.6295 -0.7095 302TYR OH 2786 2.187 3.797 3.137 -0.4584 -0.1017 -0.4225 302TYR HH 2787 2.214 3.792 3.230 -0.8019 2.6760 -0.0852 302TYR CD2 2788 1.997 4.113 3.228 -0.5406 0.1223 -0.2965 302TYR HD2 2789 1.965 4.167 3.316 0.4695 -0.5327 0.4942 302TYR CE2 2790 2.076 3.997 3.240 -0.7762 -0.3160 0.3682 302TYR HE2 2791 2.118 3.967 3.335 -0.4967 0.1248 0.3923 302TYR C 2792 2.038 4.415 3.116 -0.3477 -0.0354 0.6394 302TYR O 2793 2.139 4.393 3.186 0.0522 0.6222 0.1173 303ILE N 2794 2.053 4.477 2.994 -0.6079 -0.1506 -0.1869 303ILE HN 2795 1.972 4.484 2.937 -1.7314 -0.7222 1.2679 303ILE CA 2796 2.182 4.527 2.941 1.1263 0.3579 0.0266 303ILE HA 2797 2.255 4.449 2.956 -0.4137 -1.0040 0.6922 303ILE CB 2798 2.174 4.552 2.788 -0.0213 -0.3368 -0.2067 303ILE HB 2799 2.091 4.626 2.783 -0.6916 -1.0256 0.6024 303ILE CG2 2800 2.305 4.616 2.726 -0.1046 -0.5551 -0.2049 303ILE HG21 2801 2.381 4.540 2.753 0.0823 0.5244 2.6445 303ILE HG22 2802 2.328 4.710 2.781 -2.0119 -0.1852 0.0367 303ILE HG23 2803 2.284 4.614 2.617 -0.2995 -1.0856 -0.1614 303ILE CG1 2804 2.123 4.430 2.705 0.1892 -0.5332 -0.3484 303ILE HG11 2805 2.041 4.372 2.754 -1.7660 2.4373 0.1289 303ILE HG12 2806 2.212 4.362 2.707 0.2173 -0.5240 -1.0805 303ILE CD 2807 2.076 4.453 2.558 0.3998 0.3884 0.4929 303ILE HD1 2808 1.998 4.532 2.558 -0.0794 -0.0741 0.5190 303ILE HD2 2809 2.043 4.362 2.503 -3.4220 -0.1892 3.3130 303ILE HD3 2810 2.169 4.492 2.512 1.0414 -0.9222 0.6355 303ILE C 2811 2.240 4.634 3.024 0.3899 -0.2318 -0.6225 303ILE O 2812 2.363 4.617 3.045 0.3914 -0.2762 0.4399 304GLN N 2813 2.165 4.736 3.069 0.3392 -0.5986 0.1591 304GLN HN 2814 2.069 4.735 3.040 0.3502 -0.1887 0.0968 304GLN CA 2815 2.220 4.829 3.172 0.3770 -0.4268 -0.8203 304GLN HA 2816 2.308 4.879 3.134 1.4634 -1.8523 -0.2564 304GLN CB 2817 2.121 4.947 3.213 -0.9192 -0.4243 0.2992 304GLN HB1 2818 2.023 4.902 3.239 -2.3288 2.6398 0.6227 304GLN HB2 2819 2.098 5.005 3.122 -0.0449 0.7926 0.8309 304GLN CG 2820 2.155 5.046 3.330 0.0068 -0.0851 0.1614 304GLN HG1 2821 2.235 5.111 3.288 0.2353 -0.1191 0.5398 304GLN HG2 2822 2.200 4.990 3.415 -1.6321 -1.3206 0.2553 304GLN CD 2823 2.042 5.132 3.379 -0.3192 0.2953 -0.8738 304GLN OE1 2824 1.955 5.177 3.307 -0.2767 0.4241 0.0944 304GLN NE2 2825 2.036 5.148 3.511 0.4394 -0.2421 0.1995 304GLN HE21 2826 1.957 5.195 3.551 0.1290 -0.2903 -0.3528 304GLN HE22 2827 2.115 5.129 3.570 0.2492 0.3095 0.6428 304GLN C 2828 2.272 4.766 3.302 0.1931 0.3607 0.2771 304GLN O 2829 2.382 4.807 3.343 0.3184 -0.3794 0.3071 305CYS N 2830 2.198 4.672 3.360 -0.5587 -0.2822 0.0990 305CYS HN 2831 2.113 4.637 3.321 -0.3955 -0.2228 -0.3125 305CYS CA 2832 2.247 4.595 3.462 0.1726 0.6098 -0.0732 305CYS HA 2833 2.265 4.661 3.545 -0.1590 0.9507 -0.2703 305CYS CB 2834 2.124 4.507 3.503 -0.2856 -0.3564 -0.3018 305CYS HB1 2835 2.083 4.471 3.407 -1.2191 -1.5625 0.5227 305CYS HB2 2836 2.050 4.576 3.548 1.0076 2.2396 -1.9054 305CYS SG 2837 2.163 4.365 3.620 0.0777 0.0306 -0.3875 305CYS HG1 2838 2.264 4.328 3.544 0.3854 0.0348 0.0174 305CYS C 2839 2.377 4.513 3.433 0.0265 0.2826 -0.1923 305CYS O 2840 2.465 4.503 3.517 0.1056 -0.4446 1.1762 306GLN N 2841 2.393 4.451 3.311 -0.0756 0.1600 0.1725 306GLN HN 2842 2.318 4.466 3.247 -1.3151 -1.0416 1.2949 306GLN CA 2843 2.513 4.374 3.282 0.6519 0.3209 0.3960 306GLN HA 2844 2.546 4.328 3.374 -1.5332 0.7848 1.4653 306GLN CB 2845 2.486 4.261 3.176 -0.3906 -0.3709 1.0613 306GLN HB1 2846 2.581 4.213 3.144 -0.0314 0.7818 0.3494 306GLN HB2 2847 2.440 4.298 3.081 -1.3679 -1.8602 0.9138 306GLN CG 2848 2.380 4.152 3.212 -0.6204 -0.3619 -0.4318 306GLN HG1 2849 2.393 4.068 3.140 -0.0364 -2.4793 1.9947 306GLN HG2 2850 2.282 4.201 3.199 -0.7987 -0.4938 0.3597 306GLN CD 2851 2.383 4.103 3.356 0.2926 -0.4033 1.4178 306GLN OE1 2852 2.287 4.112 3.431 0.3985 -0.5068 0.1333 306GLN NE2 2853 2.499 4.052 3.401 -0.9031 -0.3646 -0.0703 306GLN HE21 2854 2.501 4.041 3.501 -2.0408 1.2104 0.1790 306GLN HE22 2855 2.585 4.045 3.351 -0.1537 0.9640 0.9634 306GLN C 2856 2.636 4.456 3.237 -0.4193 -0.0171 0.1473 306GLN O 2857 2.749 4.417 3.248 -0.2101 -0.3129 -0.2887 307PHE N 2858 2.621 4.583 3.192 -0.3235 -0.1333 0.2388 307PHE HN 2859 2.530 4.618 3.169 -0.7765 -1.1676 0.3856 307PHE CA 2860 2.735 4.677 3.189 -0.1226 -0.6031 0.4287 307PHE HA 2861 2.819 4.633 3.137 0.8812 -0.4198 1.8476 307PHE CB 2862 2.714 4.813 3.117 0.2947 0.0217 -0.1581 307PHE HB1 2863 2.808 4.872 3.125 0.9133 -0.7875 -1.1807 307PHE HB2 2864 2.626 4.866 3.157 -1.6123 -0.4375 -3.3695 307PHE CG 2865 2.700 4.794 2.968 -0.2362 1.6674 -0.0191 307PHE CD1 2866 2.584 4.833 2.907 0.2435 0.1384 1.0309 307PHE HD1 2867 2.493 4.856 2.961 -0.1842 0.0778 0.3465 307PHE CE1 2868 2.567 4.829 2.769 0.5829 0.1057 -0.2393 307PHE HE1 2869 2.479 4.860 2.715 -1.7245 -1.0037 2.6210 307PHE CZ 2870 2.677 4.805 2.689 -0.2766 -0.6098 0.4390 307PHE HZ 2871 2.667 4.803 2.581 -0.5819 2.8881 0.2799 307PHE CD2 2872 2.812 4.770 2.884 -0.5037 -0.2184 -0.5125 307PHE HD2 2873 2.907 4.759 2.934 0.2560 0.3689 -1.7814 307PHE CE2 2874 2.803 4.776 2.748 -0.8632 -0.4025 0.4229 307PHE HE2 2875 2.888 4.750 2.686 -2.2293 1.6538 -2.5417 307PHE C 2876 2.790 4.702 3.326 0.4892 1.2669 -0.3555 307PHE O 2877 2.913 4.693 3.346 0.3382 0.2958 0.7768 308GLU N 2878 2.701 4.716 3.429 -0.3374 0.2551 -0.0552 308GLU HN 2879 2.602 4.719 3.416 -1.0361 -3.8909 2.4090 308GLU CA 2880 2.750 4.734 3.568 0.1722 0.3365 0.3541 308GLU HA 2881 2.826 4.811 3.569 -0.1119 0.6671 -1.2651 308GLU CB 2882 2.638 4.785 3.651 -0.3221 0.4014 -0.2299 308GLU HB1 2883 2.670 4.801 3.756 -0.3926 -0.3123 -0.0956 308GLU HB2 2884 2.551 4.716 3.644 -0.7596 1.0036 -0.9068 308GLU CG 2885 2.597 4.933 3.612 0.4433 -0.5198 0.8007 308GLU HG1 2886 2.528 4.930 3.524 -3.5558 -0.6271 3.6854 308GLU HG2 2887 2.686 4.994 3.587 0.3458 -0.4663 0.5690 308GLU CD 2888 2.534 5.021 3.728 -0.0446 0.7742 -0.1377 308GLU OE1 2889 2.527 4.971 3.843 0.2073 0.6942 0.1179 308GLU OE2 2890 2.504 5.138 3.704 0.0084 -0.0748 0.0904 308GLU C 2891 2.819 4.609 3.629 0.1716 0.2835 -0.0170 308GLU O 2892 2.913 4.624 3.700 -0.0647 -0.3715 0.3363 309ASP N 2893 2.760 4.492 3.606 0.5356 0.2669 0.9086 309ASP HN 2894 2.677 4.497 3.552 1.0884 -0.1696 -0.0137 309ASP CA 2895 2.808 4.364 3.645 -0.0161 0.5493 -0.2305 309ASP HA 2896 2.841 4.378 3.747 0.4021 2.3155 -0.5819 309ASP CB 2897 2.694 4.258 3.645 0.5708 -0.7026 -0.4115 309ASP HB1 2898 2.678 4.217 3.543 1.9906 0.7938 -1.2980 309ASP HB2 2899 2.594 4.301 3.663 -0.4330 -2.1926 -2.0969 309ASP CG 2900 2.716 4.146 3.740 -0.3951 0.4372 -0.1392 309ASP OD1 2901 2.627 4.053 3.738 -0.6572 0.5726 -0.2816 309ASP OD2 2902 2.818 4.148 3.814 0.0870 -0.2542 0.0968 309ASP C 2903 2.937 4.322 3.574 0.5891 0.4240 -0.2374 309ASP O 2904 3.028 4.273 3.643 -0.0206 0.0397 0.0092 310LEU N 2905 2.958 4.352 3.444 0.1163 0.2813 -0.4181 310LEU HN 2906 2.893 4.405 3.391 0.9819 1.0077 -0.7747 310LEU CA 2907 3.055 4.279 3.365 0.5274 -0.2010 -0.3577 310LEU HA 2908 3.046 4.176 3.396 0.1934 -0.4583 -1.2894 310LEU CB 2909 3.018 4.277 3.212 -0.2152 0.0007 -0.3885 310LEU HB1 2910 3.019 4.382 3.178 1.2601 -0.3913 -1.7053 310LEU HB2 2911 2.918 4.230 3.208 0.9417 -2.5868 -1.6449 310LEU CG 2912 3.096 4.196 3.115 -0.0695 0.2717 -0.3983 310LEU HG 2913 3.201 4.230 3.110 -0.2407 0.6671 -1.4993 310LEU CD1 2914 3.086 4.048 3.163 0.3105 0.3140 0.4549 310LEU HD11 2915 3.101 4.035 3.272 -2.4383 -0.4052 0.8305 310LEU HD12 2916 3.153 3.975 3.113 1.1949 0.9996 0.6176 310LEU HD13 2917 2.982 4.018 3.138 -0.3854 0.8963 2.5259 310LEU CD2 2918 3.049 4.217 2.966 -0.6835 -0.0514 0.5966 310LEU HD21 2919 2.938 4.224 2.970 -0.8136 -1.9170 0.7986 310LEU HD22 2920 3.080 4.137 2.896 -1.6412 -0.1014 0.2018 310LEU HD23 2921 3.076 4.320 2.933 0.1083 -0.4521 -0.0169 310LEU C 2922 3.194 4.318 3.388 -0.0501 -0.8162 0.1662 310LEU O 2923 3.287 4.249 3.351 0.3605 -0.0648 -0.3449 311ASN N 2924 3.218 4.434 3.457 0.3221 0.4905 0.7286 311ASN HN 2925 3.139 4.486 3.489 0.2732 0.8371 0.0611 311ASN CA 2926 3.337 4.466 3.526 0.0404 -0.0982 -0.4148 311ASN HA 2927 3.421 4.467 3.458 0.0136 0.1648 -0.4420 311ASN CB 2928 3.313 4.607 3.587 -0.0462 0.5229 -0.6858 311ASN HB1 2929 3.218 4.611 3.644 0.8561 0.5034 0.8959 311ASN HB2 2930 3.304 4.674 3.499 -0.8816 3.1053 1.2373 311ASN CG 2931 3.421 4.663 3.679 0.0827 -0.4551 -1.0023 311ASN OD1 2932 3.542 4.624 3.680 0.1465 0.0967 0.7441 311ASN ND2 2933 3.386 4.760 3.771 -0.6291 0.0309 -0.1028 311ASN HD21 2934 3.460 4.799 3.826 -0.0874 -2.4019 1.0272 311ASN HD22 2935 3.292 4.795 3.774 -0.1997 1.2915 -0.7845 311ASN C 2936 3.364 4.367 3.642 0.0301 0.1836 0.0141 311ASN O 2937 3.276 4.352 3.724 -0.3713 0.1590 0.0264 312LYS N 2938 3.486 4.311 3.644 0.0910 0.2884 -0.3632 312LYS HN 2939 3.543 4.326 3.563 1.3651 -1.2470 0.1944 312LYS CA 2940 3.521 4.203 3.730 0.2481 0.3676 -0.1416 312LYS HA 2941 3.434 4.157 3.775 0.4726 -1.1350 -1.2047 312LYS CB 2942 3.603 4.095 3.650 0.3088 -0.8150 0.2895 312LYS HB1 2943 3.623 4.009 3.717 -0.3706 -1.5904 -0.4768 312LYS HB2 2944 3.695 4.134 3.601 -0.6108 -2.2743 -2.9071 312LYS CG 2945 3.532 4.044 3.522 0.4170 0.1006 -0.0651 312LYS HG1 2946 3.599 3.969 3.473 0.2329 0.7516 -1.3549 312LYS HG2 2947 3.504 4.124 3.451 -3.8743 -1.6296 -0.6238 312LYS CD 2948 3.402 3.963 3.553 -0.4761 1.0421 0.3856 312LYS HD1 2949 3.307 4.016 3.575 -1.0788 -0.5759 1.8755 312LYS HD2 2950 3.420 3.896 3.640 -2.7102 0.9020 0.7949 312LYS CE 2951 3.367 3.877 3.429 -0.1163 0.5035 -0.0064 312LYS HE1 2952 3.453 3.811 3.407 -1.1859 -0.1871 -2.4486 312LYS HE2 2953 3.357 3.940 3.338 2.0344 0.7067 -0.1572 312LYS NZ 2954 3.251 3.788 3.434 -0.4433 -0.5433 0.4540 312LYS HZ1 2955 3.173 3.842 3.476 0.3671 0.1157 1.1506 312LYS HZ2 2956 3.264 3.709 3.500 0.5184 0.2750 1.2684 312LYS HZ3 2957 3.222 3.752 3.341 -0.8438 0.6799 0.0956 312LYS C 2958 3.598 4.262 3.851 0.0369 0.1036 0.3785 312LYS O 2959 3.642 4.182 3.930 -0.8299 0.1600 -0.0738 313ARG N 2960 3.613 4.394 3.862 0.0883 -0.0909 0.2457 313ARG HN 2961 3.572 4.452 3.792 0.0181 -0.9392 -0.4295 313ARG CA 2962 3.711 4.464 3.943 -0.2472 0.9761 0.1020 313ARG HA 2963 3.749 4.396 4.018 1.7012 0.1122 -1.5635 313ARG CB 2964 3.820 4.513 3.841 -0.1447 -0.3102 0.3341 313ARG HB1 2965 3.884 4.577 3.905 -1.2565 2.2511 -0.9858 313ARG HB2 2966 3.770 4.581 3.769 -2.0156 -3.8679 -2.0578 313ARG CG 2967 3.904 4.408 3.765 -0.0878 -0.3646 -0.1343 313ARG HG1 2968 3.964 4.462 3.689 0.6185 -1.0143 -0.0510 313ARG HG2 2969 3.833 4.347 3.705 0.9949 -1.4635 -0.3301 313ARG CD 2970 3.980 4.317 3.861 0.1522 0.3120 0.4487 313ARG HD1 2971 3.900 4.261 3.915 -1.2887 0.9753 -0.8999 313ARG HD2 2972 4.031 4.379 3.938 -0.6106 -1.0228 2.1007 313ARG NE 2973 4.080 4.234 3.783 -0.0318 0.2534 0.4581 313ARG HE 2974 4.062 4.135 3.788 1.0128 0.0219 -0.1083 313ARG CZ 2975 4.206 4.273 3.766 0.3025 0.5933 0.3970 313ARG NH1 2976 4.244 4.399 3.764 -0.3876 -0.2030 -0.2505 313ARG HH11 2977 4.180 4.471 3.790 -0.5184 -0.9601 1.6936 313ARG HH12 2978 4.336 4.428 3.791 -0.2506 -0.6457 -0.2326 313ARG NH2 2979 4.309 4.196 3.741 0.5600 0.8852 -0.3035 313ARG HH21 2980 4.297 4.096 3.736 -1.0248 1.0185 0.3391 313ARG HH22 2981 4.399 4.236 3.761 1.4598 -1.2095 0.2207 313ARG C 2982 3.644 4.579 4.017 -0.0306 0.0518 0.6953 313ARG O 2983 3.684 4.695 4.012 -0.7853 -0.9549 0.1573 314LYS N 2984 3.537 4.539 4.090 -0.4010 -0.0978 -0.2048 314LYS HN 2985 3.524 4.444 4.116 0.4038 0.4843 2.6953 314LYS CA 2986 3.453 4.642 4.154 0.2339 0.5287 0.1963 314LYS HA 2987 3.436 4.716 4.077 1.9224 -0.4655 -1.2260 314LYS CB 2988 3.315 4.579 4.183 0.6907 0.9514 0.5798 314LYS HB1 2989 3.240 4.655 4.212 -0.6611 -0.8555 2.0137 314LYS HB2 2990 3.315 4.514 4.273 1.4460 1.3839 0.9032 314LYS CG 2991 3.256 4.500 4.062 0.1626 0.0096 -1.0613 314LYS HG1 2992 3.302 4.400 4.051 -1.1415 -0.6754 -0.5710 314LYS HG2 2993 3.257 4.558 3.968 -0.2185 2.4504 0.3434 314LYS CD 2994 3.113 4.452 4.087 0.3982 0.2248 -0.6759 314LYS HD1 2995 3.040 4.534 4.099 -1.0051 -1.2402 1.6378 314LYS HD2 2996 3.105 4.396 4.183 -3.6432 0.3044 -0.8124 314LYS CE 2997 3.066 4.363 3.968 -0.4971 0.4750 0.1957 314LYS HE1 2998 3.138 4.279 3.957 -2.4189 -1.1949 -0.3841 314LYS HE2 2999 3.060 4.412 3.869 1.0572 1.4914 0.5744 314LYS NZ 3000 2.934 4.298 4.008 0.6218 -0.3744 0.0119 314LYS HZ1 3001 2.897 4.240 3.930 -0.6543 -1.1882 1.1714 314LYS HZ2 3002 2.863 4.371 4.029 2.4831 1.5121 0.0492 314LYS HZ3 3003 2.955 4.237 4.090 -0.9779 1.4090 1.8656 314LYS C 3004 3.515 4.702 4.279 0.2709 0.2932 0.1451 314LYS O 3005 3.485 4.814 4.318 -0.2600 -0.8963 -0.0705 315ASP N 3006 3.609 4.643 4.347 0.0750 -0.0959 -0.4314 315ASP HN 3007 3.643 4.551 4.327 -0.2541 -0.2433 -0.3167 315ASP CA 3008 3.682 4.702 4.456 -0.3038 -0.1684 1.5952 315ASP HA 3009 3.613 4.750 4.524 0.1394 1.6811 0.7958 315ASP CB 3010 3.771 4.607 4.528 -0.3664 0.3578 -0.1379 315ASP HB1 3011 3.852 4.652 4.588 3.2389 -0.8733 -3.6660 315ASP HB2 3012 3.820 4.543 4.452 -2.2757 -0.2593 -0.9076 315ASP CG 3013 3.697 4.518 4.623 0.0644 0.4570 0.5843 315ASP OD1 3014 3.763 4.441 4.701 -0.3192 -0.1669 -0.2936 315ASP OD2 3015 3.569 4.507 4.612 -0.1957 -0.1651 0.2480 315ASP C 3016 3.773 4.815 4.404 0.3187 -0.2044 -0.7643 315ASP O 3017 3.783 4.920 4.468 0.0376 -0.3037 0.7311 316THR N 3018 3.848 4.795 4.295 0.4168 -0.0095 -0.4581 316THR HN 3019 3.856 4.710 4.244 1.6648 -1.0395 1.3400 316THR CA 3020 3.921 4.906 4.228 0.2649 0.3355 0.4690 316THR HA 3021 3.985 4.950 4.303 0.5068 1.2414 -0.2500 316THR CB 3022 4.027 4.857 4.127 -0.0909 -0.8871 0.0568 316THR HB 3023 4.068 4.942 4.068 2.3655 -1.9709 0.1158 316THR OG1 3024 3.975 4.769 4.033 0.2807 -0.2159 0.4642 316THR HG1 3025 3.959 4.683 4.072 -0.2406 0.1111 0.9974 316THR CG2 3026 4.144 4.791 4.199 -0.1132 -0.7448 -0.3873 316THR HG21 3027 4.118 4.703 4.262 1.0347 -1.1873 -0.5040 316THR HG22 3028 4.200 4.867 4.256 -1.6660 -1.0325 1.6286 316THR HG23 3029 4.215 4.750 4.124 -0.1708 -1.0781 -0.2635 316THR C 3030 3.849 5.022 4.161 0.1429 -0.3124 -0.4363 316THR O 3031 3.899 5.136 4.172 0.0420 -0.1331 -0.4969 317LYS N 3032 3.742 4.987 4.091 -0.1175 0.1582 0.9062 317LYS HN 3033 3.719 4.890 4.084 1.4457 -0.1554 -0.5314 317LYS CA 3034 3.674 5.095 4.024 0.3162 -0.5591 -1.1175 317LYS HA 3035 3.649 5.179 4.087 -2.4505 -1.2941 -1.0670 317LYS CB 3036 3.746 5.152 3.899 -0.6377 -0.1937 0.0990 317LYS HB1 3037 3.854 5.176 3.909 -1.1857 3.0378 -0.6150 317LYS HB2 3038 3.716 5.257 3.878 -0.5388 -0.0846 0.4973 317LYS CG 3039 3.739 5.069 3.770 -0.3509 -0.1903 -0.0861 317LYS HG1 3040 3.787 5.133 3.693 -1.2005 1.9330 1.0667 317LYS HG2 3041 3.637 5.040 3.736 0.7270 -1.2046 -2.7185 317LYS CD 3042 3.819 4.940 3.781 -0.7325 -0.0432 -0.3104 317LYS HD1 3043 3.784 4.877 3.866 2.1039 0.2365 1.1539 317LYS HD2 3044 3.926 4.964 3.795 -1.0640 1.3747 -0.0425 317LYS CE 3045 3.811 4.854 3.662 0.0246 -0.2419 -0.1243 317LYS HE1 3046 3.711 4.830 3.619 1.0411 -3.8431 -0.8251 317LYS HE2 3047 3.858 4.756 3.682 1.2222 0.6605 1.7922 317LYS NZ 3048 3.896 4.913 3.558 0.4046 0.4501 0.4739 317LYS HZ1 3049 3.859 4.901 3.462 -3.3962 -1.9049 2.0150 317LYS HZ2 3050 3.991 4.870 3.561 0.2905 0.2607 1.9680 317LYS HZ3 3051 3.910 5.014 3.578 -1.1565 0.7673 0.1129 317LYS C 3052 3.541 5.036 3.981 0.5684 -0.4942 -0.3011 317LYS O 3053 3.520 4.919 3.979 0.7505 0.1201 -0.4121 318GLU N 3054 3.453 5.120 3.933 0.2799 -0.1230 0.0099 318GLU HN 3055 3.468 5.218 3.917 1.3459 0.0462 1.7933 318GLU CA 3056 3.319 5.075 3.899 -0.8109 -0.6426 -0.5150 318GLU HA 3057 3.320 4.967 3.891 3.4338 -0.8678 0.6540 318GLU CB 3058 3.224 5.115 4.013 -0.1200 -0.1990 0.1099 318GLU HB1 3059 3.120 5.091 3.983 0.5732 -3.3232 -0.2038 318GLU HB2 3060 3.237 5.225 4.026 0.7230 0.2610 -3.5609 318GLU CG 3061 3.250 5.035 4.140 0.1800 0.1783 0.4600 318GLU HG1 3062 3.351 5.055 4.182 1.0553 -3.1614 0.2930 318GLU HG2 3063 3.253 4.926 4.115 -0.9636 -0.1500 1.5936 318GLU CD 3064 3.168 5.063 4.255 -0.0281 -0.7192 -0.0096 318GLU OE1 3065 3.224 5.105 4.356 0.0271 0.4910 -0.7031 318GLU OE2 3066 3.042 5.044 4.257 -0.1796 -0.4096 0.0876 318GLU C 3067 3.275 5.138 3.774 -0.2762 -0.1394 -0.5723 318GLU O 3068 3.334 5.235 3.720 -0.0620 0.4340 -0.2919 319ILE N 3069 3.174 5.080 3.710 0.4832 -0.0193 -0.0455 319ILE HN 3070 3.132 5.002 3.757 -0.1156 -1.5158 -2.8485 319ILE CA 3071 3.107 5.129 3.595 0.9122 -0.0232 0.5913 319ILE HA 3072 3.156 5.223 3.574 -0.1496 0.6672 1.1360 319ILE CB 3073 3.090 5.027 3.479 0.2866 -0.0751 0.2398 319ILE HB 3074 3.010 4.957 3.509 0.3645 -0.2655 0.0053 319ILE CG2 3075 3.050 5.101 3.352 0.0627 -0.5121 0.5404 319ILE HG21 3076 2.993 5.027 3.292 -0.8223 1.0849 -0.6731 319ILE HG22 3077 3.137 5.138 3.294 -0.7140 0.3624 -0.1005 319ILE HG23 3078 2.977 5.183 3.370 -0.1234 -0.6422 0.3970 319ILE CG1 3079 3.208 4.928 3.457 0.2556 0.2325 -0.0882 319ILE HG11 3080 3.195 4.865 3.366 0.9923 1.1011 -0.8091 319ILE HG12 3081 3.208 4.858 3.543 3.2036 -1.0440 -0.9915 319ILE CD 3082 3.344 4.998 3.445 0.4163 0.1048 0.0347 319ILE HD1 3083 3.423 4.937 3.493 0.3500 -0.0240 -0.0187 319ILE HD2 3084 3.343 5.092 3.504 0.7954 0.1572 -0.0375 319ILE HD3 3085 3.368 5.019 3.338 0.2472 -1.3744 -0.3175 319ILE C 3086 2.965 5.171 3.633 -0.0991 0.9726 0.0095 319ILE O 3087 2.892 5.085 3.683 -0.2060 0.1366 -0.0589 320TYR N 3088 2.930 5.299 3.611 0.2454 0.2762 -0.2260 320TYR HN 3089 3.000 5.368 3.592 -0.1881 0.6064 -0.6184 320TYR CA 3090 2.802 5.349 3.652 -0.4502 0.2742 -0.2827 320TYR HA 3091 2.752 5.280 3.719 -2.0427 2.9872 1.5349 320TYR CB 3092 2.827 5.478 3.731 0.1825 0.4819 0.0663 320TYR HB1 3093 2.731 5.515 3.773 -0.0787 -0.0213 -0.0715 320TYR HB2 3094 2.893 5.555 3.686 0.9326 -0.9014 -1.2952 320TYR CG 3095 2.902 5.434 3.854 0.1135 0.2115 0.0536 320TYR CD1 3096 3.041 5.461 3.879 -1.0499 0.1851 -0.0556 320TYR HD1 3097 3.095 5.505 3.796 0.8015 -0.7116 0.6300 320TYR CE1 3098 3.109 5.447 4.000 0.6211 -0.3454 -0.0819 320TYR HE1 3099 3.210 5.482 4.013 0.8162 -1.4147 1.5865 320TYR CZ 3100 3.032 5.402 4.111 0.1553 -0.0554 -0.1092 320TYR OH 3101 3.077 5.416 4.241 0.5050 -0.2080 -0.0587 320TYR HH 3102 2.999 5.437 4.294 1.1808 1.6668 0.2688 320TYR CD2 3103 2.830 5.379 3.968 0.6849 0.3345 -0.1452 320TYR HD2 3104 2.725 5.356 3.976 0.9179 -0.4096 1.0173 320TYR CE2 3105 2.896 5.362 4.089 -0.3897 0.4384 -0.3726 320TYR HE2 3106 2.847 5.333 4.180 0.4425 -0.3441 -0.1613 320TYR C 3107 2.715 5.382 3.525 -1.7324 0.6913 -0.0710 320TYR O 3108 2.738 5.480 3.453 0.4003 -0.3514 0.6231 321THR N 3109 2.619 5.298 3.495 1.1362 0.6498 0.1987 321THR HN 3110 2.598 5.222 3.556 1.0378 -0.3208 -1.0102 321THR CA 3111 2.540 5.306 3.375 0.3668 0.1201 -0.1379 321THR HA 3112 2.567 5.387 3.310 -0.0290 -0.0739 -0.5528 321THR CB 3113 2.548 5.169 3.306 1.0445 0.0633 0.3721 321THR HB 3114 2.480 5.089 3.342 2.0810 -1.1724 -0.3006 321THR OG1 3115 2.673 5.095 3.313 -0.7890 0.3425 0.1125 321THR HG1 3116 2.704 5.083 3.403 0.2144 -2.0688 -0.4669 321THR CG2 3117 2.517 5.183 3.158 0.4217 0.1153 -0.1778 321THR HG21 3118 2.536 5.087 3.106 -2.4367 -1.6482 1.7712 321THR HG22 3119 2.583 5.261 3.115 1.0316 -1.0801 -1.4838 321THR HG23 3120 2.414 5.217 3.136 -0.0401 -1.6073 -0.8508 321THR C 3121 2.389 5.329 3.388 -0.6096 0.1637 -0.4054 321THR O 3122 2.321 5.272 3.473 0.2693 0.1614 -0.0101 322HSD N 3123 2.343 5.419 3.302 0.5812 0.1036 0.3944 322HSD HN 3124 2.401 5.457 3.230 -0.5748 -0.6597 -0.9710 322HSD CA 3125 2.206 5.452 3.276 0.1163 0.1719 0.0040 322HSD HA 3126 2.138 5.370 3.292 1.2620 -1.4118 -2.5141 322HSD CB 3127 2.161 5.560 3.383 1.2076 -0.7543 -0.6701 322HSD HB1 3128 2.219 5.652 3.360 -0.6638 0.2292 -1.6940 322HSD HB2 3129 2.178 5.514 3.483 3.2034 -0.0150 -0.6347 322HSD ND1 3130 1.919 5.496 3.433 -0.1946 -0.1491 -0.0875 322HSD HD1 3131 1.939 5.400 3.457 -1.0326 -0.4854 -0.6879 322HSD CG 3132 2.009 5.592 3.382 0.2280 0.4725 0.1159 322HSD CE1 3133 1.796 5.555 3.440 -0.2283 0.1358 0.3098 322HSD HE1 3134 1.710 5.498 3.475 -0.2971 1.3618 2.2705 322HSD NE2 3135 1.799 5.681 3.397 -0.7385 -0.0575 0.2945 322HSD CD2 3136 1.934 5.705 3.355 -0.2494 -0.5703 -0.0136 322HSD HD2 3137 1.959 5.806 3.329 -1.7560 0.2171 1.3742 322HSD C 3138 2.205 5.506 3.137 0.6878 -0.8626 0.1931 322HSD O 3139 2.310 5.539 3.077 0.5984 0.3109 0.5409 323PHE N 3140 2.074 5.526 3.092 -0.2187 -0.0461 0.2115 323PHE HN 3141 1.998 5.496 3.150 0.3840 -1.8567 0.1231 323PHE CA 3142 2.038 5.580 2.961 0.2413 0.4467 -0.3586 323PHE HA 3143 2.125 5.565 2.899 -0.5774 -1.4535 -1.1511 323PHE CB 3144 1.901 5.518 2.900 -0.0764 -0.9564 -0.3157 323PHE HB1 3145 1.862 5.572 2.812 0.2764 1.4190 0.9043 323PHE HB2 3146 1.829 5.533 2.985 1.0886 0.0024 0.5331 323PHE CG 3147 1.924 5.376 2.878 0.3345 -0.1659 0.6227 323PHE CD1 3148 1.973 5.331 2.755 -0.1404 -0.3982 -0.7112 323PHE HD1 3149 1.986 5.395 2.669 -1.2015 0.3632 -0.3274 323PHE CE1 3150 1.998 5.193 2.739 0.2235 -0.2012 0.0522 323PHE HE1 3151 2.037 5.166 2.642 -0.9479 -1.1062 -0.1952 323PHE CZ 3152 1.981 5.103 2.848 0.1081 -0.5661 0.8627 323PHE HZ 3153 2.009 5.001 2.824 0.4984 0.0825 -1.8273 323PHE CD2 3154 1.900 5.286 2.980 -0.2259 -0.6245 0.5020 323PHE HD2 3155 1.861 5.309 3.077 0.7596 -1.2390 1.0633 323PHE CE2 3156 1.933 5.150 2.966 -0.4141 0.4670 0.0394 323PHE HE2 3157 1.917 5.082 3.048 1.9920 -0.6062 -0.2994 323PHE C 3158 2.022 5.727 2.960 0.5840 0.0538 0.3430 323PHE O 3159 2.002 5.790 3.067 -0.0041 0.0475 -0.3552 324THR N 3160 2.026 5.790 2.843 0.3237 -0.1421 0.2734 324THR HN 3161 2.049 5.732 2.766 2.0107 -1.8658 1.9710 324THR CA 3162 2.030 5.937 2.835 0.4178 -0.0937 0.3856 324THR HA 3163 2.083 5.974 2.921 -1.0431 1.4794 0.6570 324THR CB 3164 2.076 5.997 2.703 0.5709 0.4422 0.3803 324THR HB 3165 2.043 6.102 2.688 -2.0291 -0.5838 -1.7186 324THR OG1 3166 2.035 5.928 2.586 0.0278 0.2456 0.7423 324THR HG1 3167 1.946 5.960 2.572 0.3356 0.4726 -0.9521 324THR CG2 3168 2.229 5.993 2.701 -0.1921 -0.1948 0.4926 324THR HG21 3169 2.258 6.044 2.607 -2.9865 2.5277 0.9479 324THR HG22 3170 2.273 5.892 2.713 1.2246 0.3087 -0.2203 324THR HG23 3171 2.279 6.058 2.776 -0.4342 3.5142 -2.2716 324THR C 3172 1.886 5.991 2.857 -0.2478 -0.2207 0.0297 324THR O 3173 1.787 5.945 2.799 0.0066 0.6556 -0.6488 325CYS N 3174 1.869 6.089 2.943 -0.2523 0.3724 -0.5080 325CYS HN 3175 1.945 6.125 2.997 0.2108 -0.8949 -0.2835 325CYS CA 3176 1.740 6.145 2.981 0.0921 -0.5634 -0.4482 325CYS HA 3177 1.668 6.065 2.978 -3.9071 2.2574 4.5145 325CYS CB 3178 1.755 6.199 3.127 1.0457 -0.0250 0.6781 325CYS HB1 3179 1.650 6.228 3.147 0.5349 -1.6614 0.4679 325CYS HB2 3180 1.814 6.292 3.146 -1.1743 2.0571 -1.7868 325CYS SG 3181 1.807 6.071 3.247 0.0137 -0.2270 0.0814 325CYS HG1 3182 1.930 6.057 3.200 -0.2819 2.2442 -1.6258 325CYS C 3183 1.694 6.245 2.876 0.3824 0.0694 -0.0265 325CYS O 3184 1.773 6.321 2.824 -0.6383 -0.4716 -0.4442 326ALA N 3185 1.560 6.257 2.846 -0.1357 -0.1108 0.2745 326ALA HN 3186 1.484 6.198 2.872 -0.0762 0.0900 0.9213 326ALA CA 3187 1.517 6.350 2.739 -0.1630 -0.0708 -0.2263 326ALA HA 3188 1.590 6.349 2.660 2.0963 1.3471 1.7403 326ALA CB 3189 1.374 6.325 2.686 0.1998 0.6156 -0.0324 326ALA HB1 3190 1.302 6.343 2.769 0.6362 -0.7147 0.6692 326ALA HB2 3191 1.382 6.221 2.647 -0.1642 -0.7616 3.1860 326ALA HB3 3192 1.343 6.391 2.603 -0.9172 0.8949 0.5935 326ALA C 3193 1.521 6.499 2.780 1.0922 0.4851 -0.8872 326ALA O 3194 1.531 6.578 2.688 0.3861 -0.2228 0.5285 327THR N 3195 1.520 6.536 2.907 0.7591 -0.1109 0.3103 327THR HN 3196 1.506 6.467 2.978 0.5112 -0.5633 -0.1794 327THR CA 3197 1.527 6.681 2.949 -0.0751 0.0052 -0.1730 327THR HA 3198 1.546 6.736 2.858 0.2174 -0.4537 -0.3943 327THR CB 3199 1.398 6.753 3.015 0.2358 -0.3215 -0.4779 327THR HB 3200 1.432 6.859 3.025 1.6756 -0.9627 2.5088 327THR OG1 3201 1.365 6.695 3.142 -0.6934 0.2571 0.7316 327THR HG1 3202 1.351 6.602 3.124 -0.7095 0.5392 -0.8493 327THR CG2 3203 1.282 6.735 2.921 0.7247 0.5865 0.2462 327THR HG21 3204 1.182 6.766 2.958 0.1174 2.0813 -2.3565 327THR HG22 3205 1.266 6.627 2.901 -0.4792 0.8882 -0.5349 327THR HG23 3206 1.311 6.775 2.821 1.9806 -0.6247 0.1072 327THR C 3207 1.648 6.699 3.035 -0.0242 0.4768 0.7210 327THR O 3208 1.691 6.618 3.113 0.2873 -0.3734 0.1523 328ASP N 3209 1.714 6.813 3.012 -0.2275 0.0680 -0.1405 328ASP HN 3210 1.674 6.888 2.959 0.4899 -0.2618 -1.1830 328ASP CA 3211 1.856 6.818 3.047 -0.4560 0.2621 0.6485 328ASP HA 3212 1.909 6.742 2.992 1.0344 0.7156 1.4141 328ASP CB 3213 1.916 6.964 2.995 0.7437 0.3119 0.1869 328ASP HB1 3214 1.918 6.945 2.886 -0.6564 0.9727 0.0172 328ASP HB2 3215 2.019 6.983 3.030 1.0115 0.5794 -0.7269 328ASP CG 3216 1.826 7.084 3.008 -0.0270 -1.1091 0.1732 328ASP OD1 3217 1.833 7.167 2.910 -0.1992 -0.3659 -0.0420 328ASP OD2 3218 1.761 7.110 3.112 -0.1802 -0.6071 -0.2423 328ASP C 3219 1.906 6.794 3.192 0.5663 -0.1072 -0.4648 328ASP O 3220 1.997 6.714 3.214 -0.4928 -0.2145 0.4724 329THR N 3221 1.837 6.860 3.287 0.4116 -0.2143 -0.2355 329THR HN 3222 1.771 6.929 3.258 -0.0225 -0.4456 0.1973 329THR CA 3223 1.872 6.861 3.439 -0.0074 -0.6292 0.7282 329THR HA 3224 1.975 6.890 3.445 0.3087 -1.2645 -1.0098 329THR CB 3225 1.771 6.942 3.521 -0.4113 0.5423 0.4125 329THR HB 3226 1.682 6.881 3.549 -0.3327 0.2861 0.1121 329THR OG1 3227 1.720 7.054 3.454 -0.0239 -0.1659 -0.1984 329THR HG1 3228 1.657 7.086 3.519 0.9908 0.6312 0.4306 329THR CG2 3229 1.833 6.985 3.652 -0.1356 -0.1038 0.4294 329THR HG21 3230 1.923 7.047 3.634 -0.7482 0.4253 -0.9178 329THR HG22 3231 1.872 6.897 3.709 -1.0238 -0.4243 0.5639 329THR HG23 3232 1.765 7.047 3.714 -0.4468 0.3503 -0.3560 329THR C 3233 1.877 6.726 3.502 -0.2870 0.1342 0.6343 329THR O 3234 1.960 6.703 3.592 0.1158 0.0060 -0.4232 330LYS N 3235 1.792 6.631 3.458 0.0361 -0.2566 0.4071 330LYS HN 3236 1.734 6.658 3.382 0.9769 -3.0988 -1.4572 330LYS CA 3237 1.795 6.490 3.485 -0.9069 -0.2515 -0.6782 330LYS HA 3238 1.791 6.485 3.593 -5.0962 -0.0292 -0.6441 330LYS CB 3239 1.674 6.415 3.419 0.3622 -1.1113 0.0606 330LYS HB1 3240 1.698 6.310 3.391 -0.1591 -1.5262 1.1345 330LYS HB2 3241 1.652 6.463 3.321 0.1984 -2.9455 -0.8701 330LYS CG 3242 1.550 6.425 3.510 -0.2347 -0.0972 -0.0088 330LYS HG1 3243 1.460 6.394 3.454 -0.3593 0.4496 -0.1196 330LYS HG2 3244 1.531 6.528 3.548 0.1121 0.1938 -0.6137 330LYS CD 3245 1.553 6.334 3.629 -0.3570 0.0322 -0.5599 330LYS HD1 3246 1.624 6.373 3.704 -0.3138 0.0513 -0.6112 330LYS HD2 3247 1.594 6.235 3.602 0.4815 -0.0144 0.8183 330LYS CE 3248 1.408 6.311 3.674 0.0237 -0.5576 -0.0734 330LYS HE1 3249 1.338 6.274 3.596 -0.6917 -0.6819 0.6140 330LYS HE2 3250 1.367 6.410 3.701 -2.1238 -0.9732 -1.5052 330LYS NZ 3251 1.422 6.222 3.792 -0.8707 -0.1423 -0.4472 330LYS HZ1 3252 1.503 6.262 3.844 -1.0571 0.2778 -0.4702 330LYS HZ2 3253 1.441 6.126 3.757 2.5389 -0.0270 0.6973 330LYS HZ3 3254 1.342 6.217 3.859 -1.0588 -0.6526 -0.7125 330LYS C 3255 1.917 6.416 3.460 -0.0485 0.1085 1.1224 330LYS O 3256 1.961 6.329 3.533 -0.5163 0.1613 0.2533 331ASN N 3257 1.980 6.443 3.341 0.1587 -0.8992 -0.2626 331ASN HN 3258 1.926 6.495 3.275 -1.3834 -0.5484 1.2186 331ASN CA 3259 2.109 6.393 3.311 -0.3746 -0.2124 -0.3632 331ASN HA 3260 2.116 6.286 3.309 1.9128 -0.0952 -0.9521 331ASN CB 3261 2.156 6.433 3.163 -0.0893 -0.4950 0.0648 331ASN HB1 3262 2.261 6.406 3.142 1.2190 3.2386 1.0345 331ASN HB2 3263 2.154 6.544 3.162 -0.0082 -0.4863 0.8295 331ASN CG 3264 2.068 6.383 3.056 0.5362 0.5329 0.3124 331ASN OD1 3265 2.080 6.260 3.031 -0.5149 -0.0933 0.0035 331ASN ND2 3266 1.983 6.461 2.992 0.4338 -0.0024 -0.0218 331ASN HD21 3267 1.914 6.418 2.933 -1.9243 1.7113 1.3195 331ASN HD22 3268 1.965 6.556 3.016 0.8412 0.4575 -1.4414 331ASN C 3269 2.222 6.436 3.404 0.0125 -0.4605 0.0417 331ASN O 3270 2.309 6.363 3.452 0.3791 0.4890 -0.3472 332VAL N 3271 2.217 6.569 3.433 0.0719 0.0668 -0.1920 332VAL HN 3272 2.162 6.636 3.383 1.5762 1.4407 -0.1079 332VAL CA 3273 2.304 6.634 3.527 -0.4880 -0.2930 0.2769 332VAL HA 3274 2.404 6.628 3.488 -1.8217 1.0827 -3.9023 332VAL CB 3275 2.276 6.782 3.524 -0.2315 0.1561 0.7596 332VAL HB 3276 2.175 6.804 3.565 -0.1299 3.0923 -0.3149 332VAL CG1 3277 2.385 6.860 3.599 0.0700 0.1881 -0.1652 332VAL HG11 3278 2.486 6.836 3.559 -0.5491 -1.6590 -0.7124 332VAL HG12 3279 2.389 6.825 3.704 -1.8175 -0.8278 -0.3790 332VAL HG13 3280 2.358 6.968 3.607 1.7849 0.6264 0.1066 332VAL CG2 3281 2.269 6.829 3.381 0.1857 -0.9035 -0.7280 332VAL HG21 3282 2.355 6.795 3.320 0.1458 -0.9240 -0.7728 332VAL HG22 3283 2.267 6.940 3.381 0.9275 -0.8865 -1.1691 332VAL HG23 3284 2.181 6.807 3.317 -0.7452 1.6825 -0.4443 332VAL C 3285 2.305 6.579 3.672 0.1355 0.2805 0.0968 332VAL O 3286 2.402 6.566 3.746 0.5417 -0.0316 -0.5859 333GLN N 3287 2.176 6.545 3.719 -0.8311 0.1647 -0.4523 333GLN HN 3288 2.100 6.595 3.679 1.4726 4.0726 -0.5203 333GLN CA 3289 2.156 6.457 3.836 0.4958 0.3199 -0.1113 333GLN HA 3290 2.207 6.511 3.915 -0.7048 2.8401 -0.9262 333GLN CB 3291 2.005 6.461 3.877 -0.5468 -0.8771 -0.6649 333GLN HB1 3292 1.939 6.422 3.797 -0.3864 -0.7242 -0.8749 333GLN HB2 3293 1.984 6.566 3.906 1.1032 -1.2044 1.9944 333GLN CG 3294 1.975 6.377 4.005 -0.0638 -0.0649 0.2622 333GLN HG1 3295 1.987 6.268 3.987 -0.1824 -0.5485 2.7505 333GLN HG2 3296 1.870 6.397 4.034 -0.1872 -1.6114 1.0224 333GLN CD 3297 2.066 6.415 4.127 0.0967 -0.1756 0.4905 333GLN OE1 3298 2.123 6.520 4.140 -0.2119 -0.4415 0.0045 333GLN NE2 3299 2.077 6.321 4.223 0.1828 -0.5110 0.1551 333GLN HE21 3300 2.033 6.232 4.214 -2.5797 0.3284 3.3814 333GLN HE22 3301 2.107 6.352 4.313 -0.0679 -0.7642 0.3251 333GLN C 3302 2.215 6.310 3.831 0.7779 -0.5390 0.1989 333GLN O 3303 2.260 6.263 3.935 0.3271 -0.4020 0.1589 334PHE N 3304 2.206 6.238 3.719 -0.8199 0.3232 0.5388 334PHE HN 3305 2.160 6.276 3.639 -0.9714 0.5839 0.7483 334PHE CA 3306 2.278 6.114 3.704 -0.3455 -0.2342 0.3816 334PHE HA 3307 2.252 6.064 3.795 3.2020 -1.1676 1.0406 334PHE CB 3308 2.220 6.037 3.582 -0.1997 0.2860 0.0590 334PHE HB1 3309 2.178 6.100 3.501 -0.4858 0.1918 0.1309 334PHE HB2 3310 2.129 5.989 3.623 -1.1709 3.0419 1.3394 334PHE CG 3311 2.312 5.925 3.530 0.2660 0.2729 0.5879 334PHE CD1 3312 2.334 5.913 3.391 0.6175 0.0392 -0.0005 334PHE HD1 3313 2.287 5.982 3.324 1.0437 -0.9790 -1.3977 334PHE CE1 3314 2.436 5.829 3.349 0.4734 -0.0929 -0.1162 334PHE HE1 3315 2.465 5.828 3.244 1.1814 -0.3266 0.0739 334PHE CZ 3316 2.494 5.735 3.436 -0.4626 0.1414 -0.4030 334PHE HZ 3317 2.562 5.662 3.395 2.3229 2.2301 0.2005 334PHE CD2 3318 2.374 5.834 3.619 -0.0065 -1.3094 -0.0212 334PHE HD2 3319 2.350 5.843 3.724 -2.7673 1.8900 -0.7665 334PHE CE2 3320 2.464 5.734 3.574 -0.2638 0.7227 -0.2437 334PHE HE2 3321 2.519 5.673 3.644 -1.0018 -0.8471 -0.9649 334PHE C 3322 2.431 6.129 3.710 -0.7043 -0.2323 0.1148 334PHE O 3323 2.493 6.056 3.786 -0.0500 0.7233 -0.0948 335VAL N 3324 2.487 6.235 3.649 -0.5743 0.2521 0.9854 335VAL HN 3325 2.445 6.293 3.579 -0.1180 0.8947 1.2372 335VAL CA 3326 2.633 6.265 3.666 0.5852 -0.5433 -0.6373 335VAL HA 3327 2.699 6.181 3.649 1.8768 0.2117 0.4815 335VAL CB 3328 2.694 6.357 3.563 -0.0699 0.3792 0.7693 335VAL HB 3329 2.642 6.454 3.546 -0.0335 0.2576 -0.0745 335VAL CG1 3330 2.839 6.394 3.588 0.1766 -0.2591 -0.1454 335VAL HG11 3331 2.852 6.463 3.675 0.9307 -0.1240 -0.3582 335VAL HG12 3332 2.899 6.440 3.506 0.0611 1.5397 0.7244 335VAL HG13 3333 2.889 6.299 3.617 0.3435 -0.2022 -0.2435 335VAL CG2 3334 2.680 6.284 3.421 -0.4319 -0.5445 -0.1641 335VAL HG21 3335 2.737 6.189 3.413 -0.6244 -0.7602 0.9024 335VAL HG22 3336 2.727 6.351 3.346 -0.6375 -0.2885 -0.0645 335VAL HG23 3337 2.575 6.269 3.386 -0.4544 -0.8952 0.0468 335VAL C 3338 2.670 6.302 3.814 -0.8634 0.1066 0.2612 335VAL O 3339 2.754 6.233 3.876 -0.5338 0.5178 0.7319 336PHE N 3340 2.599 6.394 3.880 0.4392 0.3605 -0.3248 336PHE HN 3341 2.544 6.456 3.823 -1.1357 0.8413 1.6134 336PHE CA 3342 2.602 6.409 4.026 0.1637 -0.1258 0.1890 336PHE HA 3343 2.700 6.452 4.042 0.5760 0.9404 -3.9790 336PHE CB 3344 2.509 6.521 4.059 0.0005 0.0629 -0.5965 336PHE HB1 3345 2.402 6.497 4.041 -0.6239 1.4779 0.9217 336PHE HB2 3346 2.542 6.611 4.002 -1.4686 0.5102 -0.7888 336PHE CG 3347 2.506 6.565 4.209 -0.5697 0.5257 -0.0507 336PHE CD1 3348 2.403 6.511 4.286 -0.0271 -0.3826 0.8233 336PHE HD1 3349 2.340 6.439 4.237 -0.1513 -0.6191 1.3217 336PHE CE1 3350 2.387 6.539 4.420 -0.1425 -0.2031 0.0198 336PHE HE1 3351 2.306 6.494 4.475 -0.3446 1.6321 1.3125 336PHE CZ 3352 2.471 6.634 4.479 0.4932 -0.1344 -0.9192 336PHE HZ 3353 2.466 6.665 4.582 3.3798 -1.1856 -0.3681 336PHE CD2 3354 2.592 6.658 4.270 -0.0523 0.4473 0.4309 336PHE HD2 3355 2.683 6.684 4.218 0.5461 -2.8603 -0.3777 336PHE CE2 3356 2.585 6.685 4.406 0.3530 -0.2834 -0.1664 336PHE HE2 3357 2.651 6.748 4.462 -0.6859 -1.5850 2.7097 336PHE C 3358 2.584 6.288 4.118 -0.1649 0.4295 0.6888 336PHE O 3359 2.661 6.272 4.214 0.0229 0.3208 0.9982 337ASP N 3360 2.483 6.209 4.100 -0.6785 0.4982 -0.7142 337ASP HN 3361 2.422 6.244 4.029 0.3771 1.8893 -0.9922 337ASP CA 3362 2.459 6.080 4.164 -0.0927 -0.0288 -0.7613 337ASP HA 3363 2.461 6.104 4.269 -0.2548 -0.3005 -0.6952 337ASP CB 3364 2.322 6.021 4.113 0.0379 -0.7803 -0.2689 337ASP HB1 3365 2.324 6.009 4.003 -1.6285 0.3140 -0.4617 337ASP HB2 3366 2.243 6.097 4.133 0.5936 -0.7509 2.1545 337ASP CG 3367 2.276 5.903 4.198 0.1276 -0.4020 0.4080 337ASP OD1 3368 2.236 5.804 4.138 -0.6021 0.1131 0.1709 337ASP OD2 3369 2.275 5.914 4.325 -0.3649 0.1554 0.0748 337ASP C 3370 2.572 5.979 4.149 0.0168 0.1215 -0.3907 337ASP O 3371 2.613 5.931 4.258 0.5088 0.2305 -0.0254 338ALA N 3372 2.631 5.953 4.033 -0.8661 0.2915 0.1224 338ALA HN 3373 2.604 5.998 3.948 0.1755 -3.9729 -2.7999 338ALA CA 3374 2.753 5.870 4.012 0.4016 -0.0379 -0.1501 338ALA HA 3375 2.737 5.773 4.056 1.8702 -1.2282 -2.0603 338ALA CB 3376 2.775 5.841 3.857 0.7601 -0.8484 0.2693 338ALA HB1 3377 2.796 5.933 3.798 -0.5567 0.0507 1.1148 338ALA HB2 3378 2.682 5.788 3.827 0.9749 -0.7420 -0.6039 338ALA HB3 3379 2.865 5.777 3.851 2.6483 1.6994 -0.2006 338ALA C 3380 2.876 5.924 4.080 -0.1001 -0.6066 -0.1871 338ALA O 3381 2.954 5.856 4.144 0.3695 -0.0638 -0.0409 339VAL N 3382 2.889 6.062 4.074 0.5630 -0.6261 0.1925 339VAL HN 3383 2.837 6.118 4.010 1.7863 -1.1238 -1.2961 339VAL CA 3384 3.000 6.141 4.137 -0.4436 0.5277 0.2341 339VAL HA 3385 3.086 6.080 4.113 1.7382 3.0313 1.2178 339VAL CB 3386 3.024 6.280 4.079 0.0826 0.3525 -0.4188 339VAL HB 3387 2.925 6.323 4.054 0.3120 0.3604 -1.3285 339VAL CG1 3388 3.097 6.373 4.177 -1.3696 -0.7201 0.9685 339VAL HG11 3389 3.102 6.471 4.125 0.1192 -1.0596 0.4183 339VAL HG12 3390 3.201 6.339 4.195 -1.3505 0.5703 3.7276 339VAL HG13 3391 3.045 6.392 4.273 1.9034 4.6826 2.1230 339VAL CG2 3392 3.108 6.260 3.951 -0.1381 -0.1517 0.2019 339VAL HG21 3393 3.050 6.202 3.877 0.2216 2.1090 -2.0262 339VAL HG22 3394 3.200 6.202 3.974 0.6215 1.1796 0.6387 339VAL HG23 3395 3.128 6.361 3.907 -0.7351 1.0506 2.5243 339VAL C 3396 3.002 6.140 4.288 0.0390 0.7043 -0.8070 339VAL O 3397 3.104 6.108 4.345 -0.2656 -0.2655 -0.1046 340THR N 3398 2.884 6.167 4.352 -0.4099 0.8727 0.5976 340THR HN 3399 2.803 6.186 4.297 -1.4214 -3.3478 0.2267 340THR CA 3400 2.863 6.152 4.497 0.0219 -0.3895 0.0546 340THR HA 3401 2.927 6.217 4.555 1.4999 -0.3566 -1.5233 340THR CB 3402 2.714 6.182 4.531 0.8991 -0.1813 0.8071 340THR HB 3403 2.643 6.123 4.468 -0.4675 2.1010 0.0942 340THR OG1 3404 2.692 6.318 4.515 0.1137 0.0149 0.0171 340THR HG1 3405 2.667 6.338 4.424 -1.8541 -1.8811 0.0606 340THR CG2 3406 2.686 6.153 4.674 0.0324 -0.6097 -0.2750 340THR HG21 3407 2.704 6.045 4.692 0.4987 -0.8385 -1.9802 340THR HG22 3408 2.582 6.174 4.707 0.5506 -0.5012 1.3640 340THR HG23 3409 2.757 6.208 4.739 -1.2878 1.2395 -0.3295 340THR C 3410 2.898 6.015 4.554 -0.1120 -0.4053 1.0473 340THR O 3411 2.955 5.997 4.662 -0.5736 0.7188 -0.9730 341ASP N 3412 2.853 5.906 4.479 -0.3979 -0.3441 0.0187 341ASP HN 3413 2.812 5.916 4.389 -2.8262 -3.5775 0.5446 341ASP CA 3414 2.878 5.766 4.515 -0.1583 0.3562 0.7494 341ASP HA 3415 2.831 5.761 4.612 -1.9808 -0.0546 -0.1213 341ASP CB 3416 2.799 5.674 4.416 0.1059 0.8249 0.1330 341ASP HB1 3417 2.835 5.724 4.323 -0.5626 -1.3103 -1.3615 341ASP HB2 3418 2.692 5.701 4.427 -0.0686 0.0552 0.4102 341ASP CG 3419 2.810 5.530 4.418 -0.2874 0.4937 0.5973 341ASP OD1 3420 2.925 5.488 4.420 -0.0250 -0.8482 0.1010 341ASP OD2 3421 2.715 5.452 4.408 -0.2974 0.1948 0.7200 341ASP C 3422 3.040 5.743 4.522 0.9342 -0.7184 0.4782 341ASP O 3423 3.086 5.692 4.620 0.0014 0.7794 -0.1353 342VAL N 3424 3.112 5.794 4.416 0.2688 0.4611 -0.0950 342VAL HN 3425 3.066 5.806 4.329 2.0300 -1.1864 -1.3253 342VAL CA 3426 3.258 5.792 4.410 0.1846 -0.6515 1.2985 342VAL HA 3427 3.284 5.688 4.425 -0.1558 -1.2198 -1.5839 342VAL CB 3428 3.297 5.837 4.264 -0.8457 0.4360 -0.1479 342VAL HB 3429 3.202 5.883 4.230 -1.5778 -2.9124 -3.4180 342VAL CG1 3430 3.431 5.924 4.246 -0.8957 0.1189 0.3444 342VAL HG11 3431 3.505 5.856 4.293 -1.2887 -1.6337 -1.4416 342VAL HG12 3432 3.419 6.016 4.308 0.2774 -0.0978 0.9284 342VAL HG13 3433 3.458 5.947 4.141 2.1874 -0.1176 0.9773 342VAL CG2 3434 3.306 5.705 4.189 -0.8129 0.0668 0.1549 342VAL HG21 3435 3.363 5.634 4.252 -0.1180 -1.2669 -1.8657 342VAL HG22 3436 3.357 5.714 4.091 2.7367 0.2551 1.8499 342VAL HG23 3437 3.208 5.654 4.195 -0.0807 -1.7203 -1.8192 342VAL C 3438 3.335 5.864 4.514 -0.2858 0.7670 0.5445 342VAL O 3439 3.432 5.810 4.570 -0.0625 0.2014 -0.0567 343ILE N 3440 3.290 5.978 4.547 0.0943 0.4755 -0.1431 343ILE HN 3441 3.216 6.020 4.495 -0.1130 0.7568 0.3637 343ILE CA 3442 3.342 6.056 4.657 0.5893 -0.3927 -0.3499 343ILE HA 3443 3.449 6.067 4.647 1.0041 -1.6787 2.1041 343ILE CB 3444 3.271 6.195 4.651 -0.1500 0.0514 -0.6788 343ILE HB 3445 3.162 6.171 4.654 -0.2965 0.7220 -0.6391 343ILE CG2 3446 3.310 6.283 4.771 -0.0656 -0.0949 -0.4339 343ILE HG21 3447 3.313 6.220 4.862 -2.5378 -1.4992 -1.2323 343ILE HG22 3448 3.239 6.366 4.793 -0.4125 0.2208 -2.5003 343ILE HG23 3449 3.407 6.333 4.751 0.5380 -0.4550 1.4652 343ILE CG1 3450 3.306 6.279 4.521 -0.5616 0.1095 -0.1142 343ILE HG11 3451 3.306 6.211 4.433 1.6795 0.9287 -0.8316 343ILE HG12 3452 3.415 6.302 4.527 0.1614 -2.6688 -0.8729 343ILE CD 3453 3.211 6.396 4.504 0.4870 0.1186 -0.3457 343ILE HD1 3454 3.210 6.464 4.591 3.2341 0.2598 -0.3263 343ILE HD2 3455 3.109 6.357 4.485 0.0316 0.6577 0.8893 343ILE HD3 3456 3.238 6.448 4.410 -1.2358 -0.0872 -0.9936 343ILE C 3457 3.320 5.989 4.796 -0.3334 -0.3518 0.3866 343ILE O 3458 3.418 5.969 4.863 -0.2112 -0.5031 0.6537 344ILE N 3459 3.198 5.942 4.824 -0.2352 0.2393 0.7526 344ILE HN 3460 3.119 5.944 4.762 -2.0756 0.2260 2.9719 344ILE CA 3461 3.184 5.850 4.947 -0.2869 0.3254 0.7792 344ILE HA 3462 3.226 5.892 5.037 1.6024 -1.5470 0.8429 344ILE CB 3463 3.034 5.833 4.980 -0.1265 0.7866 0.2381 344ILE HB 3464 2.975 5.793 4.895 2.2110 -0.9846 -0.6478 344ILE CG2 3465 3.016 5.729 5.091 0.1381 0.4975 -0.1924 344ILE HG21 3466 2.925 5.758 5.149 0.7945 0.9506 0.6368 344ILE HG22 3467 3.097 5.741 5.166 1.2493 1.2370 -1.4830 344ILE HG23 3468 3.002 5.624 5.056 -0.1746 0.0927 1.0637 344ILE CG1 3469 2.989 5.969 5.035 -0.3434 -0.0710 -0.4856 344ILE HG11 3470 3.027 6.045 4.963 1.0641 0.7793 1.0813 344ILE HG12 3471 3.033 5.991 5.135 2.2636 -1.0600 -1.3175 344ILE CD 3472 2.838 5.997 5.041 0.1228 -0.0907 -0.2380 344ILE HD1 3473 2.793 5.916 5.102 1.4415 0.6493 1.8135 344ILE HD2 3474 2.795 5.976 4.941 -0.2839 -2.4143 0.3610 344ILE HD3 3475 2.819 6.100 5.078 -1.1834 -0.6527 0.7390 344ILE C 3476 3.263 5.718 4.933 -0.5904 -0.4362 -0.1677 344ILE O 3477 3.324 5.679 5.032 0.1683 -0.2858 0.3707 345LYS N 3478 3.270 5.634 4.823 -0.3738 0.5492 0.8178 345LYS HN 3479 3.213 5.654 4.744 0.0722 0.9859 0.5945 345LYS CA 3480 3.349 5.514 4.800 -0.4078 0.0973 -0.4071 345LYS HA 3481 3.308 5.429 4.853 0.5372 0.4625 0.9618 345LYS CB 3482 3.345 5.466 4.653 -0.3837 0.5036 0.2861 345LYS HB1 3483 3.434 5.407 4.621 -0.4722 -0.0544 1.0410 345LYS HB2 3484 3.355 5.557 4.590 0.7611 1.2187 1.4447 345LYS CG 3485 3.207 5.399 4.608 0.5229 -0.0205 -0.1533 345LYS HG1 3486 3.197 5.425 4.500 -2.7190 -2.0386 -0.5012 345LYS HG2 3487 3.131 5.462 4.659 0.1548 -0.7311 0.1862 345LYS CD 3488 3.189 5.257 4.646 -0.7876 1.2665 -0.4463 345LYS HD1 3489 3.225 5.244 4.750 0.9160 -3.2710 -1.3933 345LYS HD2 3490 3.264 5.199 4.588 -1.0928 -1.2949 1.5509 345LYS CE 3491 3.048 5.204 4.618 -0.2129 0.0903 -0.7412 345LYS HE1 3492 2.976 5.263 4.678 -1.2648 -2.2486 0.4586 345LYS HE2 3493 3.043 5.095 4.642 1.2360 -0.4245 -2.5670 345LYS NZ 3494 3.008 5.219 4.475 0.1642 0.1802 0.4080 345LYS HZ1 3495 2.988 5.321 4.470 0.5502 0.3868 2.3145 345LYS HZ2 3496 2.930 5.159 4.442 -1.0550 2.9015 -2.1767 345LYS HZ3 3497 3.091 5.199 4.416 1.5542 -0.5223 2.4918 345LYS C 3498 3.497 5.527 4.839 -0.2892 -0.6729 -0.1690 345LYS O 3499 3.553 5.453 4.917 -0.3389 0.0539 -0.1340 346ASN N 3500 3.559 5.630 4.786 -0.5741 -0.3576 -0.9405 346ASN HN 3501 3.511 5.678 4.713 0.4989 0.3162 -1.2228 346ASN CA 3502 3.698 5.664 4.809 0.2849 0.0359 0.4718 346ASN HA 3503 3.756 5.573 4.803 -0.5792 -0.4686 -0.9316 346ASN CB 3504 3.732 5.751 4.689 0.0552 0.4310 0.4330 346ASN HB1 3505 3.836 5.790 4.700 -0.8520 3.2123 -0.2215 346ASN HB2 3506 3.675 5.846 4.682 0.7860 0.8781 0.4167 346ASN CG 3507 3.738 5.668 4.559 -0.0500 -0.5701 0.2797 346ASN OD1 3508 3.817 5.570 4.556 -0.3184 0.0075 0.1592 346ASN ND2 3509 3.653 5.706 4.461 0.0536 0.3649 0.2066 346ASN HD21 3510 3.659 5.660 4.373 1.7948 1.4955 -0.3090 346ASN HD22 3511 3.575 5.766 4.480 -3.1496 -3.1373 -0.6912 346ASN C 3512 3.727 5.724 4.938 0.0809 0.2861 0.6407 346ASN O 3513 3.836 5.706 4.987 0.2314 0.4150 -0.4290 347ASN N 3514 3.626 5.784 5.005 0.4198 -0.2804 0.4462 347ASN HN 3515 3.532 5.777 4.972 0.0286 -2.3008 1.8138 347ASN CA 3516 3.653 5.821 5.141 0.3218 0.8900 0.1502 347ASN HA 3517 3.758 5.842 5.152 0.9718 -0.0194 -3.1749 347ASN CB 3518 3.585 5.953 5.188 0.1898 0.3202 0.8486 347ASN HB1 3519 3.600 5.974 5.297 -0.5774 -0.1015 1.0462 347ASN HB2 3520 3.476 5.952 5.167 0.2904 0.9120 0.2860 347ASN CG 3521 3.631 6.073 5.109 -0.1884 0.1804 0.6719 347ASN OD1 3522 3.739 6.075 5.046 0.0568 -0.4726 -0.1035 347ASN ND2 3523 3.542 6.178 5.106 0.0600 -0.3008 -0.5131 347ASN HD21 3524 3.561 6.254 5.045 -3.6383 1.7936 0.6572 347ASN HD22 3525 3.445 6.170 5.128 -0.2288 1.1562 -1.1380 347ASN C 3526 3.627 5.707 5.247 0.7090 -0.0612 0.0893 347ASN O 3527 3.695 5.702 5.351 -0.2172 -0.0591 0.0140 348LEU N 3528 3.530 5.615 5.220 0.4821 0.8666 0.1356 348LEU HN 3529 3.466 5.621 5.145 -0.0845 -3.8064 -0.0874 348LEU CA 3530 3.518 5.488 5.293 -0.5075 0.0806 -0.1563 348LEU HA 3531 3.501 5.509 5.398 -0.4663 1.5404 -0.4269 348LEU CB 3532 3.401 5.394 5.237 -0.8357 0.1845 0.1970 348LEU HB1 3533 3.418 5.287 5.260 1.1319 0.4678 0.2970 348LEU HB2 3534 3.403 5.396 5.126 0.4702 -1.6579 0.1394 348LEU CG 3535 3.264 5.450 5.280 -0.0800 0.1659 0.8395 348LEU HG 3536 3.260 5.560 5.268 -0.6940 -0.0263 -1.2738 348LEU CD1 3537 3.139 5.403 5.184 -0.0137 -0.7750 0.0351 348LEU HD11 3538 3.052 5.461 5.219 0.4187 -0.1565 0.1023 348LEU HD12 3539 3.115 5.296 5.200 -2.7848 -0.0486 1.2185 348LEU HD13 3540 3.159 5.426 5.077 0.4129 0.9249 0.4519 348LEU CD2 3541 3.235 5.403 5.416 0.2796 0.2913 -0.7010 348LEU HD21 3542 3.311 5.437 5.489 1.5194 0.0315 -1.8239 348LEU HD22 3543 3.246 5.292 5.410 0.5764 0.3518 -1.3251 348LEU HD23 3544 3.131 5.430 5.445 0.3172 -0.1297 -0.1519 348LEU C 3545 3.656 5.414 5.286 -0.3370 0.0169 0.1615 348LEU O 3546 3.717 5.369 5.383 -0.0896 -0.5900 0.5033 349LYS N 3547 3.710 5.413 5.162 0.4212 -0.6792 -0.2938 349LYS HN 3548 3.660 5.451 5.084 -0.4478 -3.6208 -1.3176 349LYS CA 3549 3.832 5.338 5.138 0.9603 -0.7854 -0.5131 349LYS HA 3550 3.816 5.239 5.179 0.5799 -1.8245 -2.9854 349LYS CB 3551 3.873 5.337 4.990 -0.2423 0.1546 0.8850 349LYS HB1 3552 3.977 5.301 4.977 -0.9559 -0.8605 -3.6303 349LYS HB2 3553 3.866 5.436 4.941 -0.0287 -0.4741 -0.4755 349LYS CG 3554 3.800 5.233 4.896 0.5451 -0.1994 0.1653 349LYS HG1 3555 3.689 5.226 4.909 0.7269 -0.2249 1.9864 349LYS HG2 3556 3.838 5.129 4.905 -0.2603 -0.6331 -1.1591 349LYS CD 3557 3.822 5.268 4.752 1.0292 -0.0909 0.2364 349LYS HD1 3558 3.928 5.255 4.722 1.2424 -2.6659 1.8088 349LYS HD2 3559 3.802 5.376 4.735 1.0000 -0.2347 -0.6920 349LYS CE 3560 3.733 5.183 4.667 0.1596 0.3954 -0.0507 349LYS HE1 3561 3.625 5.204 4.683 0.0818 -1.5117 2.5482 349LYS HE2 3562 3.736 5.075 4.690 -0.3727 -0.0750 -1.9760 349LYS NZ 3563 3.759 5.202 4.518 -0.0115 -0.2526 -0.6604 349LYS HZ1 3564 3.725 5.114 4.475 -1.0388 -0.2038 0.0342 349LYS HZ2 3565 3.861 5.213 4.498 -0.1559 0.6826 -0.9154 349LYS HZ3 3566 3.708 5.278 4.470 -1.8298 -2.5008 -2.5215 349LYS C 3567 3.956 5.392 5.215 -0.0462 -0.6032 0.1115 349LYS O 3568 4.042 5.318 5.264 -0.2872 -0.6566 -0.0744 350ASP N 3569 3.968 5.529 5.225 -0.4558 -0.0465 0.0459 350ASP HN 3570 3.902 5.580 5.170 0.3363 1.8552 0.7800 350ASP CA 3571 4.066 5.606 5.291 -0.3235 -0.2042 -0.7191 350ASP HA 3572 4.162 5.558 5.300 -0.2440 0.0430 -0.1826 350ASP CB 3573 4.063 5.738 5.221 0.4536 -0.1967 0.3025 350ASP HB1 3574 4.105 5.816 5.288 -1.5041 1.7692 -0.6720 350ASP HB2 3575 3.956 5.757 5.199 0.0680 0.1381 2.2735 350ASP CG 3576 4.159 5.729 5.101 -0.3554 -0.6196 0.3736 350ASP OD1 3577 4.240 5.636 5.091 0.0782 -0.6499 0.5397 350ASP OD2 3578 4.162 5.832 5.027 0.3275 -0.8444 -0.4144 350ASP C 3579 4.034 5.629 5.441 0.0383 -0.1714 0.0162 350ASP O 3580 4.117 5.673 5.518 -0.4178 -0.5434 -0.6845 351CYS N 3581 3.922 5.580 5.486 0.1059 -0.0078 0.0709 351CYS HN 3582 3.848 5.569 5.420 -1.5000 0.0626 1.7922 351CYS CA 3583 3.895 5.571 5.629 0.4936 -0.0691 -0.0842 351CYS HA 3584 3.951 5.638 5.692 0.0411 0.1595 0.0842 351CYS CB 3585 3.747 5.624 5.652 -0.4032 -0.2347 0.4562 351CYS HB1 3586 3.722 5.596 5.757 -0.1504 0.0131 0.5848 351CYS HB2 3587 3.672 5.572 5.589 -1.2442 -1.0930 2.0969 351CYS SG 3588 3.745 5.801 5.642 0.0140 -0.3741 0.4461 351CYS HG1 3589 3.749 5.816 5.510 1.7627 0.3003 0.5497 351CYS C 3590 3.904 5.431 5.691 0.0018 -0.4983 0.0840 351CYS O 3591 3.896 5.415 5.815 -0.0192 0.1344 0.4218 352GLY N 3592 3.933 5.329 5.607 -0.1596 0.2981 0.0286 352GLY HN 3593 3.933 5.344 5.509 -1.8534 -4.2717 -0.9060 352GLY CA 3594 3.939 5.193 5.654 0.5378 -0.6990 -0.2266 352GLY HA1 3595 3.986 5.198 5.751 0.4567 3.9152 -0.2057 352GLY HA2 3596 3.999 5.131 5.589 2.0879 0.4203 0.0805 352GLY C 3597 3.810 5.129 5.677 0.2572 0.4937 0.3039 352GLY O 3598 3.801 5.034 5.758 -0.6047 -0.1601 -0.4174 353LEU N 3599 3.709 5.172 5.594 -0.0149 -0.4057 -0.0634 353LEU HN 3600 3.738 5.225 5.515 -1.3818 -0.3598 -0.5445 353LEU CA 3601 3.569 5.131 5.600 -0.6810 0.8355 -0.0819 353LEU HA 3602 3.555 5.052 5.672 -0.2752 1.4211 0.6548 353LEU CB 3603 3.472 5.243 5.644 -0.1850 0.6250 -0.4966 353LEU HB1 3604 3.368 5.205 5.636 -0.3624 1.5295 -3.4843 353LEU HB2 3605 3.478 5.331 5.577 1.4442 0.2058 -0.9414 353LEU CG 3606 3.500 5.294 5.786 -0.3898 -0.6775 0.4064 353LEU HG 3607 3.607 5.321 5.792 -0.3236 -0.8759 0.1527 353LEU CD1 3608 3.401 5.411 5.812 0.1440 -0.1906 -0.7430 353LEU HD11 3609 3.416 5.470 5.905 0.5236 -0.5797 -0.5560 353LEU HD12 3610 3.295 5.379 5.799 -0.4164 1.6649 -1.0653 353LEU HD13 3611 3.418 5.479 5.726 -1.2310 -0.5542 -1.3408 353LEU CD2 3612 3.493 5.193 5.893 -0.2169 0.7429 0.1422 353LEU HD21 3613 3.393 5.144 5.898 0.5745 -1.0207 -0.3590 353LEU HD22 3614 3.514 5.229 5.996 -0.7466 -1.1953 0.9850 353LEU HD23 3615 3.568 5.118 5.861 0.4110 1.9956 -1.4534 353LEU C 3616 3.521 5.074 5.468 0.5299 0.0651 -0.3438 353LEU O 3617 3.402 5.058 5.440 0.1821 -0.7464 -0.0947 354PHE N 3618 3.613 5.041 5.378 -0.0009 0.3001 0.2226 354PHE HN 3619 3.711 5.054 5.395 -0.0370 1.2584 -0.2886 354PHE CA 3620 3.574 4.971 5.256 -0.0470 -0.5397 0.1479 354PHE HA 3621 3.468 4.955 5.260 0.0940 -1.3388 1.1234 354PHE CB 3622 3.604 5.059 5.137 0.6995 -0.3709 0.2125 354PHE HB1 3623 3.713 5.062 5.119 0.4616 -0.0757 -1.3781 354PHE HB2 3624 3.578 5.165 5.161 0.0435 -1.0850 3.0074 354PHE CG 3625 3.535 5.010 5.005 -0.1021 0.4566 -0.0152 354PHE CD1 3626 3.605 4.912 4.922 0.3321 0.3943 -0.2299 354PHE HD1 3627 3.688 4.858 4.965 -0.5419 -1.7961 -1.1816 354PHE CE1 3628 3.538 4.865 4.815 -0.2202 0.0791 0.2236 354PHE HE1 3629 3.586 4.795 4.748 -2.2381 -1.4943 0.3003 354PHE CZ 3630 3.409 4.906 4.785 0.0274 -0.6286 0.3124 354PHE HZ 3631 3.365 4.881 4.689 -0.4136 1.4115 -0.0633 354PHE CD2 3632 3.404 5.042 4.979 -0.2649 0.0999 -0.4428 354PHE HD2 3633 3.343 5.104 5.043 -0.3588 -0.7640 0.3204 354PHE CE2 3634 3.338 4.986 4.874 0.9010 -0.1687 -0.6339 354PHE HE2 3635 3.236 5.006 4.845 1.2523 0.2745 -1.5946 354PHE C 3636 3.650 4.833 5.253 0.3403 -0.0814 0.5113 354PHE OT1 3637 3.769 4.832 5.228 0.0621 0.1212 -0.4628 354PHE OT2 3638 3.589 4.725 5.290 0.0656 -0.2105 -0.1625 2SER CAY 3639 6.327 5.962 14.517 0.8725 0.0681 -0.4366 2SER HY1 3640 6.372 5.971 14.618 0.4683 -1.4153 -0.0964 2SER HY2 3641 6.400 5.936 14.437 -0.9024 -2.1325 -1.4491 2SER HY3 3642 6.256 5.877 14.511 -2.2634 2.4147 0.6211 2SER CY 3643 6.260 6.094 14.471 0.3277 -0.2571 -0.2965 2SER OY 3644 6.240 6.120 14.352 0.0388 -0.0077 -0.0806 2SER N 3645 6.219 6.176 14.575 0.0435 0.5965 0.1507 2SER HN 3646 6.210 6.141 14.668 -0.9595 -0.7392 -0.4301 2SER CA 3647 6.164 6.309 14.549 -0.5390 0.1935 -0.0232 2SER HA 3648 6.125 6.296 14.449 2.7824 -0.2150 -1.4325 2SER CB 3649 6.058 6.354 14.648 -0.1481 -0.2110 -0.9176 2SER HB1 3650 5.965 6.294 14.645 -0.5751 0.1074 2.4715 2SER HB2 3651 6.021 6.452 14.612 1.1917 0.5031 -0.4075 2SER OG 3652 6.110 6.366 14.779 -0.2576 0.1036 0.0482 2SER HG1 3653 6.145 6.280 14.802 0.9818 0.6781 0.3578 2SER C 3654 6.280 6.411 14.552 -0.6945 -0.0887 -0.3250 2SER O 3655 6.401 6.381 14.589 0.8406 -0.6794 -0.4119 3GLU N 3656 6.249 6.537 14.516 0.2781 0.3018 0.4314 3GLU HN 3657 6.157 6.565 14.490 0.5865 2.3873 1.3695 3GLU CA 3658 6.348 6.652 14.510 0.0596 0.5979 -0.1204 3GLU HA 3659 6.427 6.631 14.440 0.1631 0.3385 0.0738 3GLU CB 3660 6.283 6.779 14.466 -0.0489 -0.4973 0.1775 3GLU HB1 3661 6.351 6.867 14.468 -1.4832 0.6713 0.4170 3GLU HB2 3662 6.200 6.806 14.536 -0.4813 1.0837 -0.8754 3GLU CG 3663 6.226 6.780 14.324 -0.2832 0.1770 -0.3973 3GLU HG1 3664 6.148 6.702 14.311 -0.8493 0.8208 -0.9577 3GLU HG2 3665 6.322 6.761 14.270 -0.4424 1.6158 -1.2259 3GLU CD 3666 6.165 6.915 14.282 0.7098 0.4988 -0.2497 3GLU OE1 3667 6.061 6.957 14.339 0.2530 -0.0425 0.7538 3GLU OE2 3668 6.220 6.973 14.185 -0.1087 0.1547 0.2747 3GLU C 3669 6.420 6.674 14.648 0.6876 -0.4408 -0.1330 3GLU O 3670 6.543 6.689 14.670 -0.5113 0.4025 -1.0346 4LEU N 3671 6.335 6.672 14.751 0.7167 0.0515 0.8822 4LEU HN 3672 6.242 6.659 14.720 0.8869 0.7801 0.0208 4LEU CA 3673 6.351 6.666 14.895 0.3213 -1.3925 -0.3551 4LEU HA 3674 6.411 6.750 14.927 1.7137 -2.7706 0.7940 4LEU CB 3675 6.212 6.673 14.957 0.0285 0.6618 0.8875 4LEU HB1 3676 6.162 6.582 14.919 1.2342 0.9327 -1.5730 4LEU HB2 3677 6.151 6.757 14.917 2.6742 2.5380 0.5468 4LEU CG 3678 6.210 6.668 15.106 0.8963 0.5963 0.7074 4LEU HG 3679 6.244 6.570 15.147 -2.3459 -1.1943 -0.4728 4LEU CD1 3680 6.302 6.771 15.171 0.0616 0.1817 0.1927 4LEU HD11 3681 6.286 6.757 15.280 2.1709 0.2259 0.5533 4LEU HD12 3682 6.264 6.873 15.150 0.3606 0.3066 0.2574 4LEU HD13 3683 6.409 6.769 15.141 0.4788 2.6161 1.2297 4LEU CD2 3684 6.063 6.683 15.154 -0.4152 -0.2619 0.1562 4LEU HD21 3685 6.063 6.669 15.264 -0.8981 -1.2955 0.0401 4LEU HD22 3686 5.996 6.613 15.100 -1.7695 0.0953 1.3302 4LEU HD23 3687 6.029 6.784 15.123 1.2360 0.1984 -0.2960 4LEU C 3688 6.433 6.555 14.943 -0.3130 0.1160 -0.5669 4LEU O 3689 6.535 6.566 15.007 0.2160 0.7068 0.6023 5ASP N 3690 6.392 6.432 14.902 -0.4582 0.1877 0.7076 5ASP HN 3691 6.310 6.416 14.849 0.1863 -0.0864 -0.2339 5ASP CA 3692 6.477 6.314 14.931 -0.2568 0.0518 -0.0834 5ASP HA 3693 6.488 6.317 15.038 0.7816 0.3796 -0.1915 5ASP CB 3694 6.418 6.184 14.869 -0.2087 -0.4127 -0.6173 5ASP HB1 3695 6.492 6.103 14.888 -0.9955 -0.4909 2.7236 5ASP HB2 3696 6.397 6.191 14.760 -2.2756 -1.0122 -0.3035 5ASP CG 3697 6.286 6.150 14.941 0.1071 0.1690 0.6635 5ASP OD1 3698 6.282 6.134 15.065 -0.0381 -0.0203 0.0284 5ASP OD2 3699 6.189 6.135 14.862 0.0805 0.2278 -0.3536 5ASP C 3700 6.621 6.317 14.874 -0.0987 0.5242 0.0528 5ASP O 3701 6.711 6.270 14.942 0.0344 0.2257 -1.1726 6GLN N 3702 6.640 6.371 14.746 -0.2691 -0.2033 0.0288 6GLN HN 3703 6.562 6.395 14.689 -0.0255 -0.8308 -0.5769 6GLN CA 3704 6.770 6.381 14.683 -0.7398 -0.0401 -0.1047 6GLN HA 3705 6.828 6.290 14.689 -0.7469 -0.0858 -0.7449 6GLN CB 3706 6.760 6.412 14.534 0.1524 0.9617 -0.4931 6GLN HB1 3707 6.865 6.431 14.502 0.4436 2.5484 1.2534 6GLN HB2 3708 6.700 6.503 14.514 -2.2438 -0.4316 -0.1056 6GLN CG 3709 6.700 6.295 14.444 -0.3060 0.2178 0.1365 6GLN HG1 3710 6.724 6.313 14.337 -0.5792 0.6023 0.1391 6GLN HG2 3711 6.589 6.290 14.447 -0.4042 1.3449 -0.7725 6GLN CD 3712 6.763 6.160 14.477 -0.6069 -0.9623 -0.3473 6GLN OE1 3713 6.696 6.063 14.521 0.1921 -0.3723 0.0568 6GLN NE2 3714 6.902 6.153 14.468 0.3746 0.4321 -0.7550 6GLN HE21 3715 6.943 6.086 14.531 -0.8498 -1.4212 -1.8277 6GLN HE22 3716 6.947 6.209 14.399 0.0927 1.4946 -0.1027 6GLN C 3717 6.866 6.477 14.762 -0.3803 0.2451 0.0939 6GLN O 3718 6.985 6.454 14.774 0.4039 0.0585 -0.0723 7LEU N 3719 6.828 6.597 14.809 -0.2743 0.0991 -0.0107 7LEU HN 3720 6.736 6.626 14.784 -0.1925 2.2378 1.8437 7LEU CA 3721 6.900 6.683 14.902 -0.9891 0.2497 0.2011 7LEU HA 3722 6.989 6.699 14.843 -1.7419 -0.8304 -1.2960 7LEU CB 3723 6.821 6.812 14.935 -0.0182 -0.0215 0.5838 7LEU HB1 3724 6.847 6.866 15.028 -1.7201 1.1064 0.4581 7LEU HB2 3725 6.711 6.792 14.930 -0.2345 1.1005 0.4981 7LEU CG 3726 6.845 6.916 14.819 -0.1817 -0.3513 -0.3363 7LEU HG 3727 6.839 6.870 14.718 -0.9396 0.0935 -0.5059 7LEU CD1 3728 6.730 7.023 14.809 -0.3961 -0.7148 0.0262 7LEU HD11 3729 6.744 7.094 14.725 -0.4540 -1.3156 -0.4945 7LEU HD12 3730 6.738 7.097 14.892 0.3748 -1.1313 0.3309 7LEU HD13 3731 6.628 6.977 14.803 -0.9526 0.6494 -4.1232 7LEU CD2 3732 6.979 6.988 14.847 -0.4532 0.1199 -0.3278 7LEU HD21 3733 7.071 6.926 14.837 -1.0740 -0.7776 -0.5503 7LEU HD22 3734 6.989 7.044 14.942 0.1676 -0.9233 0.2473 7LEU HD23 3735 6.985 7.061 14.763 -0.8281 -0.0035 -0.4636 7LEU C 3736 6.936 6.610 15.030 0.0793 -0.3146 -0.1716 7LEU O 3737 7.046 6.607 15.087 0.4418 -0.0452 -1.0280 8ARG N 3738 6.828 6.543 15.096 -0.1412 0.2585 -0.3995 8ARG HN 3739 6.738 6.548 15.053 -1.2582 0.5987 1.8075 8ARG CA 3740 6.838 6.463 15.223 -0.4748 -0.6022 0.3089 8ARG HA 3741 6.868 6.536 15.297 -1.0039 0.7564 -0.7568 8ARG CB 3742 6.699 6.412 15.260 0.4113 -0.0525 -0.0890 8ARG HB1 3743 6.710 6.332 15.337 -1.7483 0.0347 0.3795 8ARG HB2 3744 6.654 6.366 15.169 -0.2806 0.5958 -0.0914 8ARG CG 3745 6.593 6.513 15.325 -1.0277 -0.0986 -0.2883 8ARG HG1 3746 6.602 6.604 15.261 -0.8242 -1.0079 -1.5708 8ARG HG2 3747 6.646 6.537 15.420 -0.7954 -0.2346 -0.3829 8ARG CD 3748 6.455 6.475 15.362 1.0804 0.4089 0.5939 8ARG HD1 3749 6.451 6.374 15.409 -1.6451 1.0029 1.8634 8ARG HD2 3750 6.395 6.465 15.268 1.0114 -1.3997 0.7948 8ARG NE 3751 6.390 6.573 15.451 0.4468 -0.0917 0.0158 8ARG HE 3752 6.439 6.660 0.001 0.1001 0.4142 -2.0381 8ARG CZ 3753 6.270 6.561 0.039 -0.0402 0.1027 -0.9509 8ARG NH1 3754 6.197 6.456 0.022 0.2970 -0.4915 -0.2163 8ARG HH11 3755 6.222 6.390 15.412 0.0590 -0.7494 -0.0586 8ARG HH12 3756 6.100 6.467 0.044 -0.1168 -0.9273 -1.7034 8ARG NH2 3757 6.232 6.651 0.132 -0.5255 0.7387 -0.8155 8ARG HH21 3758 6.284 6.735 0.141 0.9734 -0.2992 1.0658 8ARG HH22 3759 6.162 6.625 0.198 0.3803 -0.2164 -0.1964 8ARG C 3760 6.945 6.356 15.211 0.0139 -0.0154 -0.0734 8ARG O 3761 7.035 6.343 15.297 0.2041 0.2437 0.3400 9GLN N 3762 6.943 6.276 15.097 -0.4338 -0.0568 0.1374 9GLN HN 3763 6.876 6.294 15.025 -1.6042 2.1889 1.6603 9GLN CA 3764 7.041 6.181 15.068 0.2593 0.2627 0.0406 9GLN HA 3765 7.048 6.117 15.155 1.7955 1.0480 0.5325 9GLN CB 3766 7.009 6.098 14.941 -0.5256 0.5604 0.3960 9GLN HB1 3767 7.095 6.027 14.949 -0.3688 0.8920 1.9560 9GLN HB2 3768 7.029 6.156 14.849 1.1584 -0.9511 -0.2549 9GLN CG 3769 6.872 6.018 14.936 -0.4694 -0.0716 -0.1471 9GLN HG1 3770 6.899 5.928 14.876 -1.8027 0.8529 -2.2343 9GLN HG2 3771 6.798 6.074 14.876 0.8129 0.3337 -1.4035 9GLN CD 3772 6.797 5.969 15.070 -0.1343 0.7596 0.6464 9GLN OE1 3773 6.843 5.887 15.149 0.6472 0.2240 0.7404 9GLN NE2 3774 6.683 6.033 15.096 -0.3812 0.0956 -0.1089 9GLN HE21 3775 6.658 6.109 15.035 -0.1902 -0.5777 -1.0548 9GLN HE22 3776 6.642 6.010 15.184 -1.1261 -0.6443 -0.6278 9GLN C 3777 7.181 6.237 15.047 -0.3114 -0.4697 -0.1782 9GLN O 3778 7.275 6.184 15.105 0.4175 0.3406 0.3123 10GLU N 3779 7.200 6.353 14.977 0.1052 0.0911 -0.7527 10GLU HN 3780 7.121 6.400 14.938 -0.4893 -0.4216 -0.1870 10GLU CA 3781 7.327 6.411 14.961 -0.5185 0.0426 0.1581 10GLU HA 3782 7.405 6.341 14.934 -0.1342 0.4017 0.3363 10GLU CB 3783 7.342 6.510 14.841 0.0868 0.0164 -0.4058 10GLU HB1 3784 7.444 6.554 14.835 -0.3972 1.4440 1.1074 10GLU HB2 3785 7.268 6.592 14.852 -0.9852 -1.0308 0.4486 10GLU CG 3786 7.321 6.437 14.707 -0.7068 0.3498 0.6250 10GLU HG1 3787 7.212 6.439 14.689 -0.6089 -0.8450 -0.2434 10GLU HG2 3788 7.336 6.327 14.715 0.1539 0.2602 -1.5852 10GLU CD 3789 7.409 6.487 14.595 -1.3476 -0.4265 0.1072 10GLU OE1 3790 7.533 6.458 14.596 -0.3162 0.0200 0.6234 10GLU OE2 3791 7.357 6.554 14.505 0.1814 -0.2024 -0.2281 10GLU C 3792 7.387 6.476 15.081 0.6906 -0.0818 -0.0123 10GLU O 3793 7.507 6.476 15.110 0.1824 0.1032 0.5287 11ALA N 3794 7.302 6.538 15.160 0.4042 -0.4769 -0.0502 11ALA HN 3795 7.208 6.564 15.141 0.8276 0.6686 -0.6391 11ALA CA 3796 7.344 6.573 15.298 -0.2094 0.2618 0.1639 11ALA HA 3797 7.439 6.623 15.289 0.1114 -0.5015 -0.9595 11ALA CB 3798 7.232 6.649 15.366 1.1062 -0.2847 -0.3045 11ALA HB1 3799 7.133 6.599 15.363 -0.1908 2.1556 -1.2349 11ALA HB2 3800 7.213 6.746 15.316 0.1608 -0.2435 0.0933 11ALA HB3 3801 7.246 6.679 0.012 0.4445 1.6171 -0.7066 11ALA C 3802 7.376 6.458 15.391 -0.6919 0.2370 -0.0992 11ALA O 3803 7.478 6.456 0.001 -0.2522 -0.3353 -0.6393 12GLU N 3804 7.302 6.346 15.391 0.2713 0.3084 0.0469 12GLU HN 3805 7.229 6.333 15.324 1.3021 0.9224 -1.2334 12GLU CA 3806 7.328 6.233 0.014 0.3852 -0.0798 0.4483 12GLU HA 3807 7.345 6.271 0.114 -1.2611 2.4328 -0.1353 12GLU CB 3808 7.214 6.122 0.013 -0.6794 0.1243 -0.7387 12GLU HB1 3809 7.186 6.097 15.369 -0.5355 2.8027 -1.5035 12GLU HB2 3810 7.126 6.172 0.059 0.1473 2.0454 -1.1333 12GLU CG 3811 7.252 5.999 0.092 -0.6707 0.0577 -0.4022 12GLU HG1 3812 7.303 6.035 0.185 -3.6228 2.3887 0.5065 12GLU HG2 3813 7.316 5.934 0.029 -0.9562 2.3132 -3.2168 12GLU CD 3814 7.135 5.915 0.137 -0.1282 0.0983 0.1178 12GLU OE1 3815 7.121 5.872 0.253 0.4187 -0.1944 0.1931 12GLU OE2 3816 7.045 5.898 0.048 -0.0785 0.2666 -0.1770 12GLU C 3817 7.462 6.165 15.439 -0.3845 -0.5350 0.1060 12GLU O 3818 7.539 6.147 0.072 0.1997 -0.0406 -0.0219 13GLN N 3819 7.491 6.145 15.307 0.0216 -0.0142 -0.5252 13GLN HN 3820 7.422 6.155 15.236 0.2083 0.2990 -0.6612 13GLN CA 3821 7.615 6.088 15.273 -0.1828 -0.5967 -0.1620 13GLN HA 3822 7.632 5.992 15.319 0.0856 -0.2288 0.5125 13GLN CB 3823 7.613 6.061 15.123 0.0341 -0.4321 0.0259 13GLN HB1 3824 7.713 6.027 15.087 0.0365 -1.2235 0.7572 13GLN HB2 3825 7.596 6.162 15.081 0.6665 -0.5671 -0.5878 13GLN CG 3826 7.502 5.963 15.067 -0.0792 -0.3557 0.4835 13GLN HG1 3827 7.402 5.979 15.112 0.0506 -1.1849 1.0846 13GLN HG2 3828 7.537 5.861 15.092 0.5867 0.1830 1.9090 13GLN CD 3829 7.487 5.978 14.914 -0.8708 -0.2363 0.9130 13GLN OE1 3830 7.377 5.959 14.858 0.6666 -0.0353 -0.0988 13GLN NE2 3831 7.598 6.019 14.844 0.1921 0.4245 0.1795 13GLN HE21 3832 7.580 6.033 14.747 1.7714 -2.2310 -0.6046 13GLN HE22 3833 7.692 6.039 14.873 0.3460 0.4983 -0.3736 13GLN C 3834 7.740 6.175 15.315 0.3281 0.7121 -0.7134 13GLN O 3835 7.840 6.118 15.357 0.5769 0.0201 -0.4575 14LEU N 3836 7.733 6.309 15.308 -0.3436 0.2502 0.2935 14LEU HN 3837 7.643 6.338 15.276 -0.3616 0.4483 0.5181 14LEU CA 3838 7.824 6.411 15.349 -0.1264 -0.3381 0.6312 14LEU HA 3839 7.917 6.382 15.303 -1.5026 -0.9182 -1.9998 14LEU CB 3840 7.770 6.549 15.303 -0.7578 -0.2651 -0.4968 14LEU HB1 3841 7.664 6.565 15.333 -0.6985 0.2372 -0.5558 14LEU HB2 3842 7.759 6.557 15.193 -2.1704 0.8225 -0.2988 14LEU CG 3843 7.847 6.677 15.341 0.1299 -0.4226 -0.5861 14LEU HG 3844 7.844 6.686 15.451 -1.0167 -0.3394 -0.6100 14LEU CD1 3845 7.996 6.659 15.304 0.3057 -0.3087 -0.2657 14LEU HD11 3846 8.003 6.645 15.194 -1.5029 -1.7073 -0.2555 14LEU HD12 3847 8.048 6.580 15.362 0.5092 -0.5378 -0.7519 14LEU HD13 3848 8.036 6.763 15.308 -1.0601 0.2678 -0.6351 14LEU CD2 3849 7.783 6.789 15.257 -0.1024 0.8585 -0.9182 14LEU HD21 3850 7.673 6.797 15.271 -0.3265 0.1052 -2.1250 14LEU HD22 3851 7.803 6.776 15.148 -0.8047 0.8700 -1.0572 14LEU HD23 3852 7.822 6.886 15.294 1.6098 0.2391 -1.0246 14LEU C 3853 7.842 6.408 0.040 0.4558 0.0605 -0.9414 14LEU O 3854 7.952 6.405 0.093 -0.0892 0.0598 -0.3853 15LYS N 3855 7.726 6.398 0.118 -0.9391 -0.1804 0.6620 15LYS HN 3856 7.636 6.394 0.074 -0.3020 0.5535 -0.7623 15LYS CA 3857 7.720 6.383 0.264 -0.0943 -0.3137 0.5867 15LYS HA 3858 7.775 6.466 0.305 2.6082 -1.8224 0.2486 15LYS CB 3859 7.570 6.398 0.303 -0.0245 -0.1824 0.1633 15LYS HB1 3860 7.508 6.310 0.276 1.6802 -1.9476 1.7119 15LYS HB2 3861 7.522 6.487 0.256 -1.8852 -0.2376 1.7910 15LYS CG 3862 7.536 6.423 0.447 0.4313 -0.7288 0.9075 15LYS HG1 3863 7.586 6.513 0.488 -1.0941 0.7143 -0.2804 15LYS HG2 3864 7.558 6.338 0.515 -1.2060 -2.5574 -0.7104 15LYS CD 3865 7.383 6.438 0.470 -0.6259 -0.1463 0.1293 15LYS HD1 3866 7.360 6.530 0.413 -0.2932 -0.4393 -0.4946 15LYS HD2 3867 7.371 6.463 0.578 -0.4085 2.7358 -0.4251 15LYS CE 3868 7.296 6.311 0.435 0.1204 -0.4480 -0.0110 15LYS HE1 3869 7.347 6.220 0.472 -1.0049 -1.6210 -1.2530 15LYS HE2 3870 7.285 6.287 0.327 3.4829 -1.0797 -0.3418 15LYS NZ 3871 7.158 6.316 0.503 0.3421 0.3395 -0.5562 15LYS HZ1 3872 7.163 6.303 0.606 -3.9034 -1.8693 -0.4318 15LYS HZ2 3873 7.109 6.235 0.459 1.7615 -0.1247 -1.3735 15LYS HZ3 3874 7.110 6.406 0.489 0.4500 0.2901 -1.3148 15LYS C 3875 7.787 6.261 0.314 -0.2393 0.7890 0.4244 15LYS O 3876 7.874 6.269 0.400 -0.1946 0.7323 -0.4394 16ASN N 3877 7.761 6.146 0.246 0.0966 0.1602 -0.5458 16ASN HN 3878 7.690 6.149 0.176 -0.9776 1.8194 0.5121 16ASN CA 3879 7.830 6.024 0.263 0.9247 0.8619 0.5501 16ASN HA 3880 7.821 5.992 0.366 -0.1340 -1.5283 -0.2191 16ASN CB 3881 7.790 5.909 0.166 0.0977 -0.2304 0.3049 16ASN HB1 3882 7.851 5.822 0.201 0.4665 0.5502 1.6559 16ASN HB2 3883 7.801 5.940 0.060 0.0564 0.2337 0.4353 16ASN CG 3884 7.643 5.866 0.193 -0.3915 -0.2024 -0.6841 16ASN OD1 3885 7.587 5.905 0.293 -0.3511 0.6520 -0.1366 16ASN ND2 3886 7.579 5.795 0.099 -0.1934 -0.4422 -0.3725 16ASN HD21 3887 7.639 5.770 0.023 0.8591 -0.7802 0.5378 16ASN HD22 3888 7.482 5.774 0.108 -0.6050 1.1108 -0.8967 16ASN C 3889 7.979 6.033 0.254 0.4265 -0.0349 0.3634 16ASN O 3890 8.052 5.975 0.336 0.0392 0.5286 0.0335 17GLN N 3891 8.032 6.113 0.154 -0.6884 -0.6812 0.4928 17GLN HN 3892 7.966 6.165 0.100 -1.3621 -2.0032 -0.0095 17GLN CA 3893 8.169 6.141 0.131 -0.2660 0.3338 -0.8881 17GLN HA 3894 8.213 6.043 0.140 -1.1063 -0.1894 -2.1008 17GLN CB 3895 8.191 6.190 15.451 -0.1240 0.4201 0.4082 17GLN HB1 3896 8.112 6.264 15.427 -0.2756 0.2451 0.3726 17GLN HB2 3897 8.180 6.098 15.390 2.9727 0.0538 0.2306 17GLN CG 3898 8.337 6.246 15.430 -0.0384 0.2962 -0.2401 17GLN HG1 3899 8.401 6.157 15.450 -3.0809 -1.8983 0.4727 17GLN HG2 3900 8.363 6.331 0.036 -0.0619 0.2955 -0.2300 17GLN CD 3901 8.350 6.302 15.289 0.0087 -0.1271 -0.7111 17GLN OE1 3902 8.329 6.420 15.259 -0.5441 0.2975 0.2697 17GLN NE2 3903 8.396 6.210 15.198 0.0135 -0.1398 -0.0364 17GLN HE21 3904 8.424 6.247 15.110 0.1996 -0.2353 -0.0186 17GLN HE22 3905 8.405 6.111 15.210 -2.3674 -0.3959 0.1183 17GLN C 3906 8.233 6.224 0.242 0.2349 0.1752 0.1267 17GLN O 3907 8.344 6.208 0.286 -0.2579 0.3784 0.0532 18ILE N 3908 8.163 6.320 0.301 0.5601 0.0568 0.5524 18ILE HN 3909 8.073 6.350 0.271 0.2546 0.4635 1.7834 18ILE CA 3910 8.228 6.403 0.407 0.1244 -0.3999 0.7975 18ILE HA 3911 8.333 6.411 0.382 -0.1213 2.4910 0.4462 18ILE CB 3912 8.171 6.546 0.418 -0.5638 -0.7001 0.2594 18ILE HB 3913 8.237 6.605 0.486 2.2376 -2.1059 -1.1012 18ILE CG2 3914 8.179 6.599 0.268 0.8212 0.0971 -0.2602 18ILE HG21 3915 8.283 6.595 0.229 0.3383 1.2850 -1.7621 18ILE HG22 3916 8.151 6.706 0.280 1.1737 -0.0221 2.2384 18ILE HG23 3917 8.112 6.551 0.194 0.8159 0.0956 -0.2557 18ILE CG1 3918 8.029 6.566 0.478 -0.5780 0.4321 0.0444 18ILE HG11 3919 8.030 6.529 0.583 -0.6468 1.0953 0.2858 18ILE HG12 3920 7.957 6.518 0.409 0.3090 1.7516 -1.9124 18ILE CD 3921 7.983 6.716 0.486 -0.4294 0.6830 0.2487 18ILE HD1 3922 7.885 6.734 0.536 -0.7559 -1.3945 0.4310 18ILE HD2 3923 7.978 6.756 0.383 1.8314 -2.3346 -1.1584 18ILE HD3 3924 8.060 6.782 0.532 -0.0757 1.1752 -1.0242 18ILE C 3925 8.221 6.329 0.540 0.5908 0.1392 0.4146 18ILE O 3926 8.301 6.333 0.630 0.3185 0.2865 -0.2341 19ARG N 3927 8.112 6.259 0.561 0.1802 -0.0232 -0.2935 19ARG HN 3928 8.043 6.248 0.489 -0.3269 0.6229 0.0846 19ARG CA 3929 8.091 6.179 0.678 -0.4159 -0.2871 0.4260 19ARG HA 3930 8.102 6.241 0.765 0.9481 0.3485 -0.1648 19ARG CB 3931 7.945 6.125 0.678 0.4042 -0.1958 -0.3781 19ARG HB1 3932 7.942 6.045 0.756 -0.1425 -1.5052 -1.6813 19ARG HB2 3933 7.922 6.076 0.581 0.3716 0.3089 -0.6287 19ARG CG 3934 7.835 6.227 0.699 0.4405 0.1129 0.0835 19ARG HG1 3935 7.752 6.194 0.633 -0.4333 -0.8368 1.6130 19ARG HG2 3936 7.871 6.319 0.647 -1.1319 0.6859 -0.0574 19ARG CD 3937 7.783 6.248 0.846 -0.5178 -0.4076 0.5217 19ARG HD1 3938 7.757 6.153 0.897 3.4882 -1.2555 1.3823 19ARG HD2 3939 7.691 6.310 0.838 1.2974 2.3095 -1.2885 19ARG NE 3940 7.892 6.318 0.926 -0.2100 -0.0718 -0.5457 19ARG HE 3941 7.947 6.268 0.992 -0.9347 1.1433 1.0375 19ARG CZ 3942 7.917 6.445 0.939 -0.8808 0.1103 0.4613 19ARG NH1 3943 7.852 6.543 0.881 0.3953 -0.0669 -0.4049 19ARG HH11 3944 7.764 6.518 0.840 -0.4339 -1.7274 2.1275 19ARG HH12 3945 7.893 6.631 0.902 0.5256 -0.1570 -0.2783 19ARG NH2 3946 8.018 6.478 1.014 -0.1768 -0.0466 -0.8636 19ARG HH21 3947 8.080 6.414 1.059 -1.1606 -1.7283 -1.8046 19ARG HH22 3948 8.030 6.577 1.014 0.4927 -0.1153 -0.4611 19ARG C 3949 8.194 6.068 0.695 -0.1216 -0.3509 -0.6579 19ARG O 3950 8.240 6.037 0.807 0.2882 -0.6565 -0.2659 20ASP N 3951 8.236 6.014 0.580 0.1522 -0.3273 -0.6470 20ASP HN 3952 8.184 6.033 0.497 -3.8416 0.0838 1.6794 20ASP CA 3953 8.335 5.906 0.571 -0.0313 0.4547 0.2181 20ASP HA 3954 8.297 5.820 0.623 0.3895 0.3287 0.3189 20ASP CB 3955 8.366 5.864 0.428 -0.3571 -0.4660 0.3203 20ASP HB1 3956 8.410 5.952 0.375 2.0604 -2.0765 -0.5072 20ASP HB2 3957 8.263 5.836 0.397 -0.3734 -0.3813 0.2996 20ASP CG 3958 8.457 5.741 0.407 0.2350 0.6435 -0.2857 20ASP OD1 3959 8.455 5.654 0.503 -0.3336 -1.0135 0.1218 20ASP OD2 3960 8.526 5.724 0.303 -0.0377 -0.4796 -0.5857 20ASP C 3961 8.471 5.960 0.636 0.4355 0.0819 -0.5269 20ASP O 3962 8.536 5.890 0.718 0.1543 -0.4562 -0.1801 21ALA N 3963 8.508 6.085 0.594 0.2355 0.5739 -0.8767 21ALA HN 3964 8.447 6.136 0.534 1.4509 1.8637 -1.0683 21ALA CA 3965 8.625 6.149 0.639 -0.2343 0.0053 -0.0003 21ALA HA 3966 8.714 6.089 0.636 0.1918 0.6064 0.2726 21ALA CB 3967 8.650 6.265 0.544 -0.8859 -0.2380 -0.0279 21ALA HB1 3968 8.569 6.340 0.535 -2.6858 -2.2281 -1.1677 21ALA HB2 3969 8.682 6.237 0.441 -0.8398 0.7239 -0.2907 21ALA HB3 3970 8.736 6.324 0.582 -0.5887 -1.1382 0.7422 21ALA C 3971 8.626 6.202 0.779 -0.2819 -0.2800 -0.6316 21ALA O 3972 8.720 6.195 0.860 0.2745 0.6733 0.1527 22ARG N 3973 8.518 6.260 0.829 0.2566 -0.4489 -0.0355 22ARG HN 3974 8.438 6.270 0.770 -0.0162 0.2505 0.4398 22ARG CA 3975 8.512 6.310 0.958 -0.6123 -0.0763 -0.2132 22ARG HA 3976 8.610 6.352 0.977 0.2529 -1.4307 -1.4820 22ARG CB 3977 8.409 6.415 0.970 0.3211 0.4487 0.4537 22ARG HB1 3978 8.403 6.454 1.074 1.1146 1.1931 0.2411 22ARG HB2 3979 8.318 6.363 0.933 0.5961 0.0115 0.3802 22ARG CG 3980 8.431 6.531 0.872 0.1940 -0.3754 -0.3641 22ARG HG1 3981 8.446 6.487 0.771 -1.2304 -1.3081 -0.2054 22ARG HG2 3982 8.520 6.586 0.908 1.9231 -2.7482 -0.7916 22ARG CD 3983 8.314 6.628 0.850 -0.4098 0.4092 0.4906 22ARG HD1 3984 8.303 6.692 0.940 2.0697 -0.0788 1.2036 22ARG HD2 3985 8.222 6.567 0.835 0.4697 -0.9015 0.1749 22ARG NE 3986 8.351 6.706 0.728 0.1956 -0.3821 0.1696 22ARG HE 3987 8.414 6.667 0.661 -0.3649 -0.1473 -0.4971 22ARG CZ 3988 8.303 6.829 0.701 -0.1057 0.8164 0.5218 22ARG NH1 3989 8.209 6.882 0.773 0.4490 -0.4602 0.4188 22ARG HH11 3990 8.148 6.830 0.833 -1.3564 1.3573 0.2754 22ARG HH12 3991 8.191 6.980 0.760 2.2547 -0.3609 -1.8475 22ARG NH2 3992 8.355 6.904 0.609 -0.0729 -0.7059 0.3191 22ARG HH21 3993 8.317 6.995 0.592 0.0157 -0.5947 0.7063 22ARG HH22 3994 8.436 6.877 0.556 0.1542 -0.3130 0.4640 22ARG C 3995 8.470 6.210 1.069 -0.8131 0.0990 0.1332 22ARG O 3996 8.477 6.225 1.188 0.0466 0.6019 -0.6393 23LYS N 3997 8.440 6.088 1.029 -0.2874 0.4538 0.0397 23LYS HN 3998 8.436 6.067 0.931 0.4119 -3.0840 0.6308 23LYS CA 3999 8.434 5.972 1.119 -0.1263 0.4904 -0.3850 23LYS HA 4000 8.380 6.001 1.208 -0.4497 2.0769 -1.0749 23LYS CB 4001 8.364 5.855 1.043 0.0128 0.3357 0.2923 23LYS HB1 4002 8.409 5.821 0.947 -1.1122 -1.3028 0.3047 23LYS HB2 4003 8.262 5.887 1.010 -0.8243 -0.8614 1.6382 23LYS CG 4004 8.344 5.727 1.129 -0.1108 -0.1773 0.2596 23LYS HG1 4005 8.436 5.674 1.161 -0.8539 -1.6606 0.0433 23LYS HG2 4006 8.300 5.652 1.060 -0.4029 -0.2396 0.5079 23LYS CD 4007 8.256 5.751 1.250 0.6638 0.6197 -1.1120 23LYS HD1 4008 8.157 5.795 1.223 0.6519 0.4483 -1.3583 23LYS HD2 4009 8.297 5.830 1.317 -0.0963 1.6840 -1.8626 23LYS CE 4010 8.220 5.636 1.333 -0.2592 0.1075 0.1722 23LYS HE1 4011 8.133 5.587 1.284 -0.9411 0.9001 0.5720 23LYS HE2 4012 8.188 5.656 1.437 0.7072 -1.7059 0.8749 23LYS NZ 4013 8.332 5.545 1.354 -0.0391 -0.7585 0.4560 23LYS HZ1 4014 8.291 5.482 1.427 -1.7789 -0.3759 -0.1288 23LYS HZ2 4015 8.415 5.591 1.394 1.8605 -1.6165 -2.2431 23LYS HZ3 4016 8.367 5.492 1.272 0.2726 -0.4505 0.3914 23LYS C 4017 8.582 5.925 1.138 0.8100 -0.6997 -0.4876 23LYS O 4018 8.633 5.890 1.246 0.0856 0.2158 -0.2287 24ALA N 4019 8.664 5.931 1.030 -0.3812 0.9020 0.2040 24ALA HN 4020 8.626 5.950 0.940 0.8355 0.7332 -0.3635 24ALA CA 4021 8.807 5.901 1.042 -0.3963 0.9705 0.3280 24ALA HA 4022 8.815 5.798 1.073 -0.7186 0.6338 -0.6731 24ALA CB 4023 8.876 5.919 0.906 -0.5354 -0.1189 0.2951 24ALA HB1 4024 8.818 5.873 0.822 1.0301 -1.1533 -0.2737 24ALA HB2 4025 8.972 5.864 0.910 -0.1699 0.5942 1.4838 24ALA HB3 4026 8.906 6.021 0.877 0.7373 -0.3841 0.6536 24ALA C 4027 8.884 5.981 1.147 0.7386 0.6684 -0.0951 24ALA O 4028 8.964 5.923 1.223 -0.3616 0.8194 -0.1533 25CYS N 4029 8.850 6.113 1.164 0.1074 -0.3834 0.3164 25CYS HN 4030 8.791 6.151 1.094 -0.3390 -0.7964 0.4664 25CYS CA 4031 8.892 6.197 1.274 0.4466 0.1985 0.8875 25CYS HA 4032 8.997 6.179 1.295 0.9603 2.1533 0.2478 25CYS CB 4033 8.885 6.344 1.225 -0.6459 0.1514 0.0273 25CYS HB1 4034 8.918 6.413 1.305 2.5935 -0.7486 -0.3853 25CYS HB2 4035 8.780 6.371 1.199 -0.6583 -1.4479 -1.7854 25CYS SG 4036 8.987 6.365 1.074 -0.2141 0.2530 -0.0327 25CYS HG1 4037 8.912 6.303 0.985 -0.7303 2.0876 -0.9244 25CYS C 4038 8.813 6.194 1.402 -0.7014 0.7553 0.2867 25CYS O 4039 8.828 6.277 1.496 -0.4643 -0.4752 0.8445 26ALA N 4040 8.726 6.089 1.425 -0.5253 -0.0573 0.4340 26ALA HN 4041 8.711 6.020 1.355 -0.3446 -0.5394 0.8684 26ALA CA 4042 8.654 6.073 1.550 -0.1778 -0.1821 -0.2094 26ALA HA 4043 8.645 6.162 1.612 0.3767 -0.9199 0.9649 26ALA CB 4044 8.507 6.035 1.525 -0.0554 -0.0243 -0.0413 26ALA HB1 4045 8.500 5.943 1.463 -1.9180 -0.5882 0.9320 26ALA HB2 4046 8.469 6.126 1.474 0.7442 0.8624 0.9003 26ALA HB3 4047 8.446 6.027 1.617 -2.2294 1.0414 -1.3217 26ALA C 4048 8.713 5.977 1.650 0.0371 -0.0866 -0.9573 26ALA O 4049 8.666 5.866 1.676 0.3183 -0.4598 -0.0844 27ASP N 4050 8.810 6.022 1.721 -0.0832 0.4428 -0.4317 27ASP HN 4051 8.832 6.116 1.694 -1.9488 0.5745 -1.6779 27ASP CA 4052 8.894 5.945 1.817 0.7208 -0.7838 0.0872 27ASP HA 4053 8.953 5.876 1.757 0.3425 -1.8848 0.9408 27ASP CB 4054 8.985 6.045 1.891 0.5751 -0.3841 0.2122 27ASP HB1 4055 9.053 5.996 1.963 -0.0188 1.3358 2.0378 27ASP HB2 4056 8.927 6.125 1.942 0.4304 -0.5080 0.2431 27ASP CG 4057 9.077 6.104 1.778 0.5663 0.5701 -0.1842 27ASP OD1 4058 9.110 6.224 1.790 -0.2556 -0.2226 -0.0355 27ASP OD2 4059 9.121 6.029 1.691 -0.2094 0.3929 0.3496 27ASP C 4060 8.810 5.862 1.913 -0.1918 -0.1119 -0.3510 27ASP O 4061 8.714 5.915 1.972 -0.5398 -0.7232 0.7836 28ALA N 4062 8.852 5.739 1.939 0.0949 -0.3387 0.5555 28ALA HN 4063 8.932 5.707 1.890 -1.4201 0.3842 -2.6573 28ALA CA 4064 8.781 5.638 2.017 0.1623 -0.3630 0.3430 28ALA HA 4065 8.675 5.656 2.018 0.1817 0.3556 3.9259 28ALA CB 4066 8.789 5.500 1.979 -0.0969 -0.7048 0.3281 28ALA HB1 4067 8.732 5.433 2.048 -1.6419 -0.0670 -0.2908 28ALA HB2 4068 8.890 5.454 1.974 -1.0257 -3.1061 1.6409 28ALA HB3 4069 8.748 5.481 1.878 -1.9810 -0.1548 0.9567 28ALA C 4070 8.814 5.644 2.165 0.7335 -0.0452 -0.8859 28ALA O 4071 8.739 5.574 2.241 -0.2091 0.0097 0.4639 29THR N 4072 8.898 5.728 2.213 -0.2026 0.4737 -0.4049 29THR HN 4073 8.943 5.786 2.146 -0.4835 -0.3501 -1.3418 29THR CA 4074 8.919 5.746 2.362 0.0217 -0.1567 0.1643 29THR HA 4075 8.823 5.734 2.410 -0.1675 0.3933 -0.0695 29THR CB 4076 9.023 5.638 2.413 -0.1114 -0.2462 -0.2504 29THR HB 4077 8.982 5.539 2.384 -1.5019 0.3884 -0.5989 29THR OG1 4078 9.024 5.644 2.555 0.1814 0.0223 0.2665 29THR HG1 4079 9.104 5.594 2.572 2.0737 1.4072 -3.5342 29THR CG2 4080 9.171 5.667 2.373 0.3776 -0.5027 0.4187 29THR HG21 4081 9.205 5.764 2.416 -1.6391 -0.2055 1.4200 29THR HG22 4082 9.179 5.682 2.263 1.2887 1.7602 0.7410 29THR HG23 4083 9.240 5.584 2.398 -2.0508 -3.0801 -0.9079 29THR C 4084 8.961 5.883 2.389 -0.4769 0.2996 0.0706 29THR O 4085 9.031 5.946 2.310 0.4152 -0.5799 -0.2862 30LEU N 4086 8.911 5.928 2.506 0.1547 0.1652 -0.2764 30LEU HN 4087 8.846 5.868 2.552 -0.0829 -0.9845 -1.9942 30LEU CA 4088 8.943 6.050 2.571 -0.6302 0.0280 -0.2324 30LEU HA 4089 9.022 6.095 2.513 0.2069 -0.0530 0.8162 30LEU CB 4090 8.818 6.139 2.594 0.5940 0.1981 0.0227 30LEU HB1 4091 8.853 6.238 2.631 0.2070 0.3003 0.1298 30LEU HB2 4092 8.751 6.101 2.674 -1.8677 1.2484 -1.4214 30LEU CG 4093 8.737 6.173 2.471 0.2816 0.2085 0.4664 30LEU HG 4094 8.707 6.076 2.424 0.1861 1.4122 -2.1091 30LEU CD1 4095 8.610 6.243 2.501 0.0184 0.3984 -0.1246 30LEU HD11 4096 8.561 6.281 2.409 1.0832 -3.2752 -2.4347 30LEU HD12 4097 8.629 6.327 2.572 2.5104 -0.0885 -0.1152 30LEU HD13 4098 8.544 6.169 2.551 2.1890 -0.4638 1.6678 30LEU CD2 4099 8.814 6.250 2.360 -0.4684 0.4970 0.4658 30LEU HD21 4100 8.752 6.249 2.267 -0.2515 4.2000 0.1312 30LEU HD22 4101 8.910 6.198 2.342 -1.2777 -1.0193 0.3793 30LEU HD23 4102 8.840 6.356 2.383 -1.6191 0.7502 0.7015 30LEU C 4103 9.008 6.034 2.710 -0.6752 -0.0719 -0.2093 30LEU O 4104 9.038 6.129 2.780 -0.5071 -0.4424 -0.2193 31SER N 4105 9.037 5.905 2.742 -0.1918 0.1555 -0.5553 31SER HN 4106 9.033 5.830 2.676 0.8666 -1.9074 1.5734 31SER CA 4107 9.085 5.864 2.876 -0.1252 0.7115 -0.2221 31SER HA 4108 9.006 5.900 2.940 0.8108 -0.4697 1.6802 31SER CB 4109 9.103 5.710 2.889 -0.7286 -0.5292 0.4966 31SER HB1 4110 9.000 5.670 2.879 -1.9235 2.2695 0.6239 31SER HB2 4111 9.134 5.695 2.995 -1.4815 -0.5608 0.7220 31SER OG 4112 9.201 5.658 2.802 -0.6468 -0.0376 -0.2528 31SER HG1 4113 9.204 5.568 2.835 -1.0076 -0.3230 -0.9692 31SER C 4114 9.210 5.938 2.926 -0.1147 0.1836 0.5668 31SER O 4115 9.203 5.980 3.042 0.2996 -0.2050 -0.1973 32GLN N 4116 9.314 5.956 2.845 -0.7092 0.2052 -0.0221 32GLN HN 4117 9.306 5.921 2.752 0.0922 -2.8608 0.9527 32GLN CA 4118 9.440 6.008 2.877 0.3875 -0.1620 -0.1605 32GLN HA 4119 9.470 5.958 2.968 2.3224 1.6468 0.2854 32GLN CB 4120 9.555 5.988 2.772 -0.1399 0.1933 -0.5020 32GLN HB1 4121 9.637 6.058 2.796 0.3959 -0.6071 0.0238 32GLN HB2 4122 9.537 6.007 2.664 0.6958 0.1333 -0.6608 32GLN CG 4123 9.626 5.848 2.782 -0.0440 0.5068 -0.1188 32GLN HG1 4124 9.685 5.841 2.876 -0.3880 1.4402 0.1831 32GLN HG2 4125 9.689 5.823 2.694 0.5046 2.7959 -0.4389 32GLN CD 4126 9.523 5.738 2.787 0.0279 -0.5074 0.2349 32GLN OE1 4127 9.517 5.656 2.878 0.0244 0.0440 0.5356 32GLN NE2 4128 9.433 5.727 2.684 0.4516 -0.4849 -0.9199 32GLN HE21 4129 9.357 5.668 2.709 0.7162 0.1240 1.5218 32GLN HE22 4130 9.438 5.789 2.605 -0.0213 0.0909 -0.5113 32GLN C 4131 9.437 6.151 2.920 -0.1512 -0.3762 -0.0106 32GLN O 4132 9.501 6.197 3.012 0.1961 0.1478 -0.9791 33ILE N 4133 9.356 6.239 2.842 -0.4078 0.1064 0.1337 33ILE HN 4134 9.310 6.207 2.759 2.6887 -0.0209 -1.6823 33ILE CA 4135 9.331 6.373 2.878 -0.3044 -0.1099 0.4854 33ILE HA 4136 9.420 6.423 2.914 -1.1117 1.3512 0.5436 33ILE CB 4137 9.300 6.463 2.760 -0.4355 0.0227 -0.1732 33ILE HB 4138 9.280 6.566 2.798 2.4798 -0.0693 1.9278 33ILE CG2 4139 9.430 6.474 2.669 -0.5732 -0.1303 -0.1859 33ILE HG21 4140 9.427 6.555 2.594 2.6868 0.1418 -0.1306 33ILE HG22 4141 9.438 6.380 2.610 -0.0520 -1.6364 2.1478 33ILE HG23 4142 9.525 6.495 2.722 -0.1834 -0.5986 -0.6846 33ILE CG1 4143 9.172 6.416 2.677 -0.3765 0.1484 0.2770 33ILE HG11 4144 9.084 6.404 2.743 -0.2589 2.2346 0.8985 33ILE HG12 4145 9.194 6.315 2.637 -2.1892 -0.7470 1.4333 33ILE CD 4146 9.125 6.507 2.557 -0.2449 0.0610 0.2754 33ILE HD1 4147 9.021 6.480 2.526 -0.0867 -1.1831 0.7766 33ILE HD2 4148 9.182 6.505 2.462 -0.5878 0.6240 0.0542 33ILE HD3 4149 9.115 6.613 2.589 0.4773 0.4537 -0.7549 33ILE C 4150 9.227 6.389 2.985 -0.2665 -0.4904 -0.1110 33ILE O 4151 9.240 6.480 3.071 0.3738 0.6075 -0.3403 34THR N 4152 9.127 6.304 3.006 -0.0294 -0.0704 -0.2682 34THR HN 4153 9.130 6.228 2.941 0.2628 0.9252 -1.4468 34THR CA 4154 9.031 6.313 3.115 -0.4471 0.7037 0.2757 34THR HA 4155 8.990 6.412 3.126 -1.1240 0.2521 2.3045 34THR CB 4156 8.918 6.223 3.086 0.0824 0.4166 0.6000 34THR HB 4157 8.933 6.113 3.096 -2.0392 -0.0642 -0.8065 34THR OG1 4158 8.856 6.244 2.959 -0.3620 -0.1249 -0.7293 34THR HG1 4159 8.931 6.233 2.900 -1.2849 -0.2240 -1.9186 34THR CG2 4160 8.801 6.260 3.182 0.4441 0.2138 0.2795 34THR HG21 4161 8.720 6.187 3.161 0.9843 0.0457 -1.3495 34THR HG22 4162 8.763 6.362 3.158 -2.3175 -1.1097 -1.4875 34THR HG23 4163 8.836 6.248 3.287 2.3486 0.6595 -0.2740 34THR C 4164 9.096 6.282 3.250 0.2042 0.3639 -0.8158 34THR O 4165 9.072 6.347 3.351 0.3279 -0.2417 0.0763 35ASN N 4166 9.178 6.179 3.258 -0.0658 0.5044 0.3039 35ASN HN 4167 9.210 6.135 3.174 1.2046 0.7652 0.6232 35ASN CA 4168 9.255 6.141 3.372 0.4710 0.5343 -1.1038 35ASN HA 4169 9.181 6.133 3.451 -0.0508 2.4440 -1.3430 35ASN CB 4170 9.327 5.999 3.368 -0.4214 -0.4740 -0.2277 35ASN HB1 4171 9.377 5.981 3.466 1.6296 0.5782 -1.0244 35ASN HB2 4172 9.405 6.001 3.289 0.4050 1.7526 0.5522 35ASN CG 4173 9.223 5.890 3.341 0.2974 0.2536 -0.2182 35ASN OD1 4174 9.101 5.912 3.362 0.3755 0.5429 -0.6147 35ASN ND2 4175 9.276 5.771 3.294 -0.0805 -0.0374 -0.2725 35ASN HD21 4176 9.222 5.687 3.297 -0.0092 -0.0851 -0.3396 35ASN HD22 4177 9.344 5.780 3.221 0.9000 0.7309 0.7129 35ASN C 4178 9.348 6.252 3.423 -0.2881 -0.7490 -0.6873 35ASN O 4179 9.356 6.266 3.541 -0.2660 -0.1257 -0.2867 36ASN N 4180 9.407 6.333 3.332 -0.6717 -0.2580 -0.3914 36ASN HN 4181 9.385 6.314 3.236 0.5391 0.7411 -0.9039 36ASN CA 4182 9.511 6.422 3.358 -0.3870 -0.7598 -1.2581 36ASN HA 4183 9.584 6.377 3.424 0.0481 -0.9630 -1.8705 36ASN CB 4184 9.589 6.456 3.227 -0.2199 0.2029 -1.1153 36ASN HB1 4185 9.503 6.473 3.158 -1.3144 1.5547 0.5295 36ASN HB2 4186 9.648 6.364 3.206 0.6625 0.9400 -1.9815 36ASN CG 4187 9.683 6.581 3.225 -0.3032 0.4309 -0.4500 36ASN OD1 4188 9.796 6.561 3.279 0.6787 -0.4715 0.0851 36ASN ND2 4189 9.654 6.689 3.152 0.4027 0.3615 -0.0738 36ASN HD21 4190 9.723 6.759 3.134 2.2190 -1.3726 -0.2474 36ASN HD22 4191 9.573 6.690 3.093 1.1382 1.3280 -1.0849 36ASN C 4192 9.453 6.547 3.431 -0.4633 -0.2429 1.4563 36ASN O 4193 9.515 6.605 3.516 0.1013 -0.1155 -0.1094 37ILE N 4194 9.331 6.597 3.398 0.1976 0.1235 0.4776 37ILE HN 4195 9.281 6.554 3.323 0.4167 -0.5754 0.7175 37ILE CA 4196 9.273 6.702 3.471 -0.7646 -0.6571 -0.5153 37ILE HA 4197 9.346 6.781 3.478 -0.4538 -0.9031 -0.9774 37ILE CB 4198 9.151 6.760 3.399 0.6463 -0.0008 0.2019 37ILE HB 4199 9.069 6.685 3.394 1.4790 -0.9006 -0.2620 37ILE CG2 4200 9.101 6.897 3.456 0.8719 0.6076 0.3968 37ILE HG21 4201 9.004 6.904 3.402 1.3517 -1.1463 -0.7838 37ILE HG22 4202 9.165 6.983 3.426 -0.0511 1.1818 0.0345 37ILE HG23 4203 9.080 6.904 3.565 -2.7128 -0.6618 -0.0597 37ILE CG1 4204 9.185 6.785 3.249 0.8310 0.1490 -0.4343 37ILE HG11 4205 9.096 6.834 3.203 2.1914 0.1574 -3.2927 37ILE HG12 4206 9.197 6.690 3.194 1.4600 1.6516 -3.0873 37ILE CD 4207 9.310 6.867 3.226 -0.4319 -0.3366 -0.1057 37ILE HD1 4208 9.311 6.910 3.123 1.9489 2.3856 0.9375 37ILE HD2 4209 9.399 6.806 3.251 -0.0763 1.3016 3.1157 37ILE HD3 4210 9.306 6.961 3.285 -1.0952 -0.7395 0.4987 37ILE C 4211 9.232 6.670 3.617 -0.0476 -1.0472 0.1415 37ILE O 4212 9.173 6.568 3.640 -0.0743 -0.1978 0.0586 38ASP N 4213 9.258 6.754 3.716 0.6894 0.5054 -0.0710 38ASP HN 4214 9.326 6.825 3.696 1.4091 0.1992 1.1664 38ASP CA 4215 9.208 6.752 3.853 0.3238 -0.6181 0.2121 38ASP HA 4216 9.235 6.655 3.890 -0.8249 -1.2742 -0.6149 38ASP CB 4217 9.286 6.848 3.942 0.4680 0.9915 0.7844 38ASP HB1 4218 9.246 6.836 4.045 0.1539 -0.7147 0.4978 38ASP HB2 4219 9.264 6.943 3.890 0.1083 -0.2113 -1.3778 38ASP CG 4220 9.434 6.827 3.941 0.1196 0.1427 0.0108 38ASP OD1 4221 9.491 6.719 3.912 -0.1638 -0.2721 -0.5379 38ASP OD2 4222 9.495 6.915 4.010 -0.4400 -0.4087 -0.5625 38ASP C 4223 9.058 6.782 3.867 0.3236 0.5780 -0.5838 38ASP O 4224 9.004 6.868 3.796 -0.2454 0.5005 0.3906 39PRO N 4225 8.984 6.704 3.941 -0.2780 0.7941 0.0434 39PRO CD 4226 9.026 6.570 3.991 0.2321 0.4604 0.7826 39PRO HD1 4227 9.103 6.580 4.071 1.2117 -4.7813 0.8358 39PRO HD2 4228 9.074 6.500 3.919 -2.0727 -0.4185 -0.0106 39PRO CA 4229 8.850 6.738 3.979 -0.6679 -0.2289 -0.8978 39PRO HA 4230 8.787 6.710 3.896 0.2464 -0.2682 -1.6053 39PRO CB 4231 8.833 6.643 4.101 0.0940 -0.4094 0.7096 39PRO HB1 4232 8.725 6.648 4.128 -0.5603 -0.1243 -1.6967 39PRO HB2 4233 8.891 6.679 4.189 -0.8024 1.6523 0.5111 39PRO CG 4234 8.895 6.520 4.045 0.9525 -1.1033 0.1952 39PRO HG1 4235 8.913 6.446 4.126 -1.5241 -0.5594 1.3579 39PRO HG2 4236 8.839 6.467 3.965 -1.6457 0.4377 0.8798 39PRO C 4237 8.814 6.879 4.024 -0.0642 0.2337 0.4242 39PRO O 4238 8.894 6.950 4.079 -0.5410 -0.0491 0.0405 40VAL N 4239 8.689 6.916 3.997 -0.1279 -0.4715 0.1277 40VAL HN 4240 8.624 6.859 3.948 0.9889 -0.6449 -1.2007 40VAL CA 4241 8.639 7.053 4.024 -0.7908 -0.0864 1.1153 40VAL HA 4242 8.705 7.131 3.989 -2.0685 0.7153 0.4106 40VAL CB 4243 8.509 7.083 3.949 -0.1257 0.5362 0.4856 40VAL HB 4244 8.517 7.052 3.843 1.0830 1.2495 0.3481 40VAL CG1 4245 8.377 7.015 4.002 -0.3121 0.7305 0.4953 40VAL HG11 4246 8.293 7.036 3.933 -1.3439 1.4531 1.9193 40VAL HG12 4247 8.337 7.058 4.096 0.5726 2.3778 0.1604 40VAL HG13 4248 8.388 6.905 4.008 0.7678 0.6481 -1.8196 40VAL CG2 4249 8.486 7.239 3.942 0.1979 0.1108 0.4446 40VAL HG21 4250 8.453 7.272 4.043 3.8045 0.7877 1.5395 40VAL HG22 4251 8.416 7.256 3.857 0.6619 -1.3381 -0.2518 40VAL HG23 4252 8.574 7.297 3.908 -0.8723 0.9196 -1.0968 40VAL C 4253 8.607 7.073 4.172 0.0718 -0.5701 0.2211 40VAL O 4254 8.603 7.188 4.224 -0.0406 -0.5416 0.1796 41GLY N 4255 8.597 6.966 4.254 0.4081 -0.4324 0.2576 41GLY HN 4256 8.610 6.879 4.207 1.7828 0.3059 -0.8255 41GLY CA 4257 8.556 6.965 4.394 0.9535 -0.1865 0.1244 41GLY HA1 4258 8.545 7.070 4.420 -1.7167 0.2821 -2.4032 41GLY HA2 4259 8.623 6.908 4.456 1.0530 1.7737 1.9769 41GLY C 4260 8.413 6.919 4.409 -0.3262 0.1618 0.5566 41GLY O 4261 8.358 6.859 4.315 -0.4909 -0.0766 0.2371 42ARG N 4262 8.346 6.951 4.520 -0.0952 0.3942 -0.2802 42ARG HN 4263 8.391 6.987 4.601 -0.0048 -0.9875 0.3058 42ARG CA 4264 8.205 6.914 4.542 0.2276 -0.6094 0.1992 42ARG HA 4265 8.175 6.852 4.459 0.2910 0.1551 -0.4001 42ARG CB 4266 8.174 6.827 4.671 -0.0919 -0.3112 -0.3911 42ARG HB1 4267 8.073 6.787 4.649 0.4214 -2.1969 0.4288 42ARG HB2 4268 8.170 6.902 4.754 -0.8321 0.1850 -0.8656 42ARG CG 4269 8.281 6.718 4.709 0.5646 -0.0561 -0.1155 42ARG HG1 4270 8.264 6.676 4.810 0.6382 -0.5587 -0.3118 42ARG HG2 4271 8.374 6.778 4.715 0.2648 0.6296 -1.8256 42ARG CD 4272 8.285 6.604 4.602 -0.7626 0.4461 -0.5009 42ARG HD1 4273 8.357 6.528 4.639 0.1116 1.5723 0.1643 42ARG HD2 4274 8.321 6.656 4.511 0.4591 3.5354 1.5966 42ARG NE 4275 8.143 6.550 4.581 -0.0219 0.1211 -0.0160 42ARG HE 4276 8.070 6.578 4.642 -0.5395 0.2138 -0.6664 42ARG CZ 4277 8.099 6.473 4.488 0.4150 -0.1332 0.2417 42ARG NH1 4278 8.165 6.421 4.389 -0.5880 -0.4310 -0.1774 42ARG HH11 4279 8.248 6.472 4.371 -1.6718 0.8634 -1.7649 42ARG HH12 4280 8.132 6.348 4.329 0.1949 -0.0375 -1.1000 42ARG NH2 4281 7.968 6.449 4.491 -0.5717 -0.0369 -0.0646 42ARG HH21 4282 7.918 6.514 4.548 0.5861 -0.7686 1.9041 42ARG HH22 4283 7.913 6.387 4.435 -0.9537 -1.0817 1.3810 42ARG C 4284 8.122 7.044 4.545 0.1658 -0.0129 0.6688 42ARG O 4285 8.127 7.128 4.634 -0.3199 -0.5271 -0.1582 43ILE N 4286 8.037 7.065 4.446 0.4844 -0.0172 0.0734 43ILE HN 4287 8.042 7.008 4.365 -0.2538 1.1187 -0.8112 43ILE CA 4288 7.961 7.186 4.433 0.8261 0.1297 0.5358 43ILE HA 4289 8.022 7.269 4.463 0.0189 0.6752 0.7105 43ILE CB 4290 7.937 7.218 4.291 0.3098 -0.1061 -0.1807 43ILE HB 4291 7.849 7.164 4.249 -0.0466 1.4901 -1.6033 43ILE CG2 4292 7.897 7.369 4.287 -0.5013 -0.0617 -0.3812 43ILE HG21 4293 7.795 7.378 4.331 -0.3703 -0.5393 0.0199 43ILE HG22 4294 7.890 7.395 4.179 1.1464 -0.6819 -0.6551 43ILE HG23 4295 7.963 7.441 4.340 0.1496 0.7586 -2.2268 43ILE CG1 4296 8.055 7.197 4.193 -0.5982 -0.6659 -0.4484 43ILE HG11 4297 8.026 7.197 4.086 -1.9491 -1.4709 -0.1094 43ILE HG12 4298 8.092 7.093 4.206 -0.2946 -0.5096 -0.0409 43ILE CD 4299 8.175 7.296 4.213 -0.0552 0.1869 0.4270 43ILE HD1 4300 8.221 7.276 4.312 0.5976 1.5925 0.4434 43ILE HD2 4301 8.142 7.400 4.190 2.9068 0.7772 -1.7079 43ILE HD3 4302 8.252 7.283 4.134 -0.9821 2.7998 -1.0379 43ILE C 4303 7.828 7.174 4.512 0.4226 -0.5650 -0.1008 43ILE O 4304 7.725 7.126 4.460 0.5965 0.0190 0.2807 44GLN N 4305 7.828 7.222 4.636 0.1522 -0.1784 0.2109 44GLN HN 4306 7.916 7.258 4.666 0.2208 0.4477 -0.7049 44GLN CA 4307 7.715 7.227 4.728 0.8487 -0.4049 -0.6431 44GLN HA 4308 7.648 7.145 4.709 2.9320 -2.0388 -1.3590 44GLN CB 4309 7.768 7.225 4.875 -0.0875 -0.7575 -0.6271 44GLN HB1 4310 7.686 7.229 4.950 0.5028 -1.1749 0.0617 44GLN HB2 4311 7.839 7.308 4.900 0.7473 -1.8035 0.5997 44GLN CG 4312 7.871 7.106 4.905 -0.0529 0.6337 0.2377 44GLN HG1 4313 7.905 7.096 5.011 -1.3692 -2.3371 0.4777 44GLN HG2 4314 7.959 7.115 4.837 1.7867 -2.4739 1.9771 44GLN CD 4315 7.791 6.978 4.873 0.7834 -0.0950 0.4990 44GLN OE1 4316 7.836 6.902 4.788 -0.4292 -0.2002 0.2994 44GLN NE2 4317 7.681 6.950 4.943 -0.4297 0.8559 -0.0694 44GLN HE21 4318 7.626 6.872 4.913 -1.9745 2.0710 -0.5513 44GLN HE22 4319 7.637 7.011 5.010 0.5687 1.1871 0.2995 44GLN C 4320 7.643 7.360 4.698 0.3593 0.0913 -0.2595 44GLN O 4321 7.676 7.476 4.739 0.4152 0.2480 0.7951 45MET N 4322 7.530 7.340 4.630 -1.0099 -0.2037 0.2533 45MET HN 4323 7.513 7.246 4.600 -0.1295 -0.4497 0.4980 45MET CA 4324 7.434 7.448 4.605 0.3160 0.2874 -0.4968 45MET HA 4325 7.486 7.541 4.587 -0.8764 0.4392 -3.8354 45MET CB 4326 7.347 7.402 4.486 0.2664 0.5908 0.8426 45MET HB1 4327 7.270 7.480 4.467 0.8089 0.5508 -2.0816 45MET HB2 4328 7.295 7.306 4.507 -2.1799 1.3773 -1.0976 45MET CG 4329 7.429 7.372 4.351 -0.2187 -0.5633 0.0994 45MET HG1 4330 7.374 7.318 4.271 0.4658 -0.9000 -0.1486 45MET HG2 4331 7.517 7.305 4.359 0.6393 0.6723 1.2918 45MET SD 4332 7.490 7.515 4.271 0.6653 0.4401 -0.2866 45MET CE 4333 7.341 7.611 4.236 0.0933 0.0510 -0.1599 45MET HE1 4334 7.287 7.634 4.330 0.1354 -1.4816 0.2593 45MET HE2 4335 7.278 7.551 4.167 -1.3702 1.1682 0.1570 45MET HE3 4336 7.365 7.708 4.188 0.4057 -0.1795 -0.4780 45MET C 4337 7.341 7.446 4.732 0.4544 -0.2326 -0.7141 45MET O 4338 7.282 7.346 4.769 0.1348 -0.0762 0.1416 46ARG N 4339 7.316 7.563 4.795 0.3256 0.3791 -0.3274 46ARG HN 4340 7.361 7.648 4.766 1.2617 0.4784 1.2796 46ARG CA 4341 7.241 7.576 4.916 -0.9272 0.6883 -0.6788 46ARG HA 4342 7.203 7.478 4.942 2.6171 -1.1025 -1.6466 46ARG CB 4343 7.332 7.630 5.037 0.2558 0.6883 -0.5396 46ARG HB1 4344 7.410 7.550 5.038 -0.0275 0.4122 -0.2631 46ARG HB2 4345 7.263 7.623 5.124 -0.0777 -0.5048 -0.8765 46ARG CG 4346 7.391 7.763 5.003 0.7479 0.4298 -0.2895 46ARG HG1 4347 7.304 7.832 4.987 0.6231 -0.1180 -2.3172 46ARG HG2 4348 7.451 7.758 4.909 1.2859 -1.5443 0.1113 46ARG CD 4349 7.488 7.811 5.109 0.1598 -0.4061 0.2926 46ARG HD1 4350 7.581 7.751 5.110 1.3489 1.3034 2.7404 46ARG HD2 4351 7.432 7.800 5.204 0.4635 0.0575 0.5268 46ARG NE 4352 7.510 7.961 5.082 0.0890 0.1667 0.4338 46ARG HE 4353 7.472 8.028 5.146 -0.1602 0.0037 0.4565 46ARG CZ 4354 7.571 8.017 4.976 -0.7541 0.1041 -0.6201 46ARG NH1 4355 7.627 7.950 4.880 -0.0069 0.1052 -0.0717 46ARG HH11 4356 7.654 7.855 4.895 0.7160 0.0045 -1.7676 46ARG HH12 4357 7.674 7.994 4.803 1.2472 -4.0128 -1.9572 46ARG NH2 4358 7.589 8.147 4.982 -0.3904 -0.3401 -0.0751 46ARG HH21 4359 7.545 8.190 5.062 0.1451 1.6863 -0.8006 46ARG HH22 4360 7.640 8.192 4.909 -1.7504 2.7997 0.7332 46ARG C 4361 7.122 7.670 4.906 -0.2061 0.0816 -0.1005 46ARG O 4362 7.128 7.773 4.832 0.3233 -0.1924 -0.2774 47THR N 4363 7.009 7.625 4.970 -0.5311 -0.1040 0.7957 47THR HN 4364 6.996 7.535 5.011 -3.4242 1.4570 3.8429 47THR CA 4365 6.880 7.698 4.961 -1.2754 0.5604 0.2637 47THR HA 4366 6.868 7.707 4.854 2.2424 -0.6021 -0.3332 47THR CB 4367 6.755 7.620 5.003 -0.0332 0.2869 0.3203 47THR HB 4368 6.724 7.632 5.109 -3.1674 -1.4419 -0.2846 47THR OG1 4369 6.765 7.484 4.989 -0.5198 -0.2112 0.1548 47THR HG1 4370 6.802 7.479 4.900 -2.0392 0.1547 -0.5319 47THR CG2 4371 6.638 7.659 4.910 0.3412 0.3114 0.4220 47THR HG21 4372 6.628 7.769 4.910 1.0112 0.4111 -1.6803 47THR HG22 4373 6.543 7.614 4.945 0.1595 -1.1943 -1.7975 47THR HG23 4374 6.654 7.616 4.809 -1.1189 0.3449 0.1663 47THR C 4375 6.882 7.831 5.022 -0.6575 -0.1070 0.2396 47THR O 4376 6.900 7.848 5.140 -0.0797 -0.0641 -0.1293 48ARG N 4377 6.845 7.933 4.941 -0.6440 -0.1370 0.2735 48ARG HN 4378 6.835 7.915 4.844 -0.1538 -0.7483 0.3330 48ARG CA 4379 6.835 8.069 4.986 0.4121 -0.2206 -0.1514 48ARG HA 4380 6.878 8.085 5.084 -1.0395 1.2167 0.3033 48ARG CB 4381 6.893 8.154 4.870 -0.4257 -0.0827 0.3365 48ARG HB1 4382 6.887 8.259 4.907 0.8250 1.2413 -2.8950 48ARG HB2 4383 6.825 8.141 4.784 -1.3776 -0.0102 1.0534 48ARG CG 4384 7.024 8.096 4.827 -0.6343 -0.2209 -0.3362 48ARG HG1 4385 7.065 8.165 4.750 -0.1726 0.8295 0.8106 48ARG HG2 4386 7.010 8.001 4.772 -0.9763 0.0251 -0.6806 48ARG CD 4387 7.135 8.096 4.937 0.7585 0.1588 -0.0284 48ARG HD1 4388 7.230 8.056 4.896 0.9421 0.5192 0.0501 48ARG HD2 4389 7.095 8.029 5.016 0.7088 -0.4474 -0.5555 48ARG NE 4390 7.165 8.236 4.968 -0.0349 -0.4846 -0.0604 48ARG HE 4391 7.178 8.293 4.887 0.6225 -0.9540 -0.2891 48ARG CZ 4392 7.136 8.303 5.077 -1.2180 -0.0458 0.3602 48ARG NH1 4393 7.123 8.234 5.189 -0.0266 -0.4330 -0.4810 48ARG HH11 4394 7.098 8.276 5.276 -0.1993 1.0576 -1.2120 48ARG HH12 4395 7.114 8.135 5.178 -2.9220 -0.2320 -0.5230 48ARG NH2 4396 7.143 8.437 5.077 -0.1848 0.1182 0.1858 48ARG HH21 4397 7.152 8.492 4.995 0.6565 0.9336 0.8046 48ARG HH22 4398 7.122 8.471 5.169 -1.3187 -3.7283 1.5635 48ARG C 4399 6.683 8.097 5.013 0.2339 0.1903 0.2735 48ARG O 4400 6.650 8.167 5.107 0.1791 -0.1334 -0.9017 49ARG N 4401 6.589 8.057 4.922 1.0637 0.2443 0.3967 49ARG HN 4402 6.622 8.010 4.840 0.7858 -0.7744 0.8466 49ARG CA 4403 6.450 8.097 4.932 -0.3959 0.6425 0.0205 49ARG HA 4404 6.422 8.100 5.036 -1.9569 -2.4052 -0.2153 49ARG CB 4405 6.415 8.233 4.860 0.0431 0.5244 0.1326 49ARG HB1 4406 6.305 8.237 4.874 -0.1352 -0.0817 -0.9993 49ARG HB2 4407 6.429 8.205 4.753 0.7308 -3.1077 1.0242 49ARG CG 4408 6.495 8.355 4.903 -0.3053 1.1269 -0.5571 49ARG HG1 4409 6.479 8.430 4.823 -3.3333 1.5858 0.3447 49ARG HG2 4410 6.605 8.340 4.907 -0.3158 0.6010 -1.8413 49ARG CD 4411 6.452 8.395 5.047 0.7034 1.1821 -0.3819 49ARG HD1 4412 6.470 8.315 5.122 1.0750 0.8814 -0.7790 49ARG HD2 4413 6.343 8.416 5.051 0.3088 0.6857 -4.1445 49ARG NE 4414 6.514 8.517 5.084 -0.6873 -0.5325 0.1021 49ARG HE 4415 6.481 8.598 5.037 1.8229 0.4071 -0.2156 49ARG CZ 4416 6.622 8.530 5.165 -0.3698 0.1680 0.6488 49ARG NH1 4417 6.674 8.425 5.229 0.2838 -0.3635 0.3449 49ARG HH11 4418 6.621 8.341 5.230 0.7730 -0.6739 1.3775 49ARG HH12 4419 6.752 8.439 5.289 0.9818 -0.5416 -0.4986 49ARG NH2 4420 6.688 8.639 5.181 0.0728 -0.1924 -0.1681 49ARG HH21 4421 6.660 8.722 5.133 -0.8968 -0.0817 0.5581 49ARG HH22 4422 6.779 8.639 5.224 1.5478 -1.8032 -2.9600 49ARG C 4423 6.358 7.984 4.876 0.0357 0.1951 -0.1305 49ARG O 4424 6.396 7.909 4.785 -0.1039 -0.3581 0.2506 50THR N 4425 6.231 7.984 4.924 0.4434 -0.0341 -0.3535 50THR HN 4426 6.211 8.057 4.989 -0.8492 -1.2972 0.7105 50THR CA 4427 6.133 7.880 4.888 0.0885 -0.0456 -0.8574 50THR HA 4428 6.173 7.817 4.810 1.5809 -0.6999 0.3813 50THR CB 4429 6.109 7.782 5.007 -0.1504 0.3166 -0.6529 50THR HB 4430 6.073 7.837 5.097 -0.0261 0.0902 -0.4634 50THR OG1 4431 6.237 7.718 5.039 0.6086 0.0231 0.2346 50THR HG1 4432 6.294 7.787 5.073 1.9747 -0.7365 -0.4462 50THR CG2 4433 6.013 7.670 4.970 -0.4480 0.0321 -0.2916 50THR HG21 4434 6.061 7.613 4.888 -0.6287 -1.1857 0.4305 50THR HG22 4435 5.919 7.718 4.935 -1.0258 -0.3985 0.6399 50THR HG23 4436 6.001 7.597 5.053 2.1271 -0.8870 -0.6372 50THR C 4437 6.005 7.946 4.832 -0.8863 -0.4050 -0.6920 50THR O 4438 5.950 8.031 4.902 -0.7099 0.4478 0.3919 51LEU N 4439 5.963 7.915 4.704 -0.3187 0.0395 -0.6449 51LEU HN 4440 6.006 7.844 4.648 1.0071 2.0907 -2.4217 51LEU CA 4441 5.852 7.987 4.642 -1.1756 0.4727 -0.4525 51LEU HA 4442 5.838 8.086 4.685 0.8283 -0.1714 1.9657 51LEU CB 4443 5.877 8.020 4.494 0.2353 0.2479 -0.4665 51LEU HB1 4444 5.802 8.094 4.458 -1.2946 -0.0717 1.8257 51LEU HB2 4445 5.880 7.926 4.435 -1.3756 1.4673 -2.6336 51LEU CG 4446 6.010 8.089 4.478 -0.5817 0.0389 1.0705 51LEU HG 4447 6.101 8.032 4.506 1.1222 1.4150 -1.3061 51LEU CD1 4448 6.029 8.124 4.327 0.6687 -0.2406 -0.0734 51LEU HD11 4449 6.059 8.035 4.268 0.4895 -1.8484 2.1321 51LEU HD12 4450 6.119 8.188 4.312 -0.4607 1.3925 -0.1508 51LEU HD13 4451 5.936 8.162 4.279 0.3199 -0.3070 0.5387 51LEU CD2 4452 6.018 8.223 4.557 0.2910 -0.1978 0.4431 51LEU HD21 4453 6.009 8.216 4.667 0.0380 -1.3475 0.3639 51LEU HD22 4454 5.935 8.288 4.525 0.8507 0.8291 1.0268 51LEU HD23 4455 6.110 8.277 4.524 -1.3169 0.2283 -3.9689 51LEU C 4456 5.725 7.906 4.668 -0.3568 0.8593 0.4928 51LEU O 4457 5.709 7.813 4.592 -0.4204 0.1714 -0.0384 52ARG N 4458 5.650 7.923 4.778 0.4124 -0.3194 -0.4717 52ARG HN 4459 5.663 8.001 4.838 1.7979 -0.3147 -0.7586 52ARG CA 4460 5.534 7.836 4.805 0.3363 -0.0089 -0.3877 52ARG HA 4461 5.545 7.745 4.748 -0.3299 -0.5024 0.2520 52ARG CB 4462 5.528 7.795 4.949 0.3400 -0.2104 -0.2003 52ARG HB1 4463 5.559 7.886 5.004 0.3759 0.5950 -1.5123 52ARG HB2 4464 5.618 7.730 4.957 1.4573 1.5080 2.3671 52ARG CG 4465 5.392 7.743 5.000 -0.5272 -0.0841 0.5290 52ARG HG1 4466 5.373 7.650 4.941 -0.0682 -0.5586 1.1151 52ARG HG2 4467 5.314 7.818 4.977 -1.4546 -1.2998 -0.4500 52ARG CD 4468 5.396 7.730 5.157 -0.0393 1.0842 0.4169 52ARG HD1 4469 5.481 7.671 5.197 -0.2269 -0.7312 -1.7211 52ARG HD2 4470 5.296 7.691 5.185 0.3952 0.3744 1.0425 52ARG NE 4471 5.413 7.866 5.212 -0.3586 0.0513 0.1130 52ARG HE 4472 5.423 7.939 5.144 -2.3697 -0.3280 -0.6751 52ARG CZ 4473 5.413 7.909 5.336 0.2121 0.5854 -0.0744 52ARG NH1 4474 5.376 7.839 5.445 -0.4012 -0.2959 0.2072 52ARG HH11 4475 5.351 7.744 5.429 -2.5282 0.1591 0.5469 52ARG HH12 4476 5.386 7.885 5.533 -0.9590 0.6628 -0.2071 52ARG NH2 4477 5.427 8.036 5.363 0.2878 -0.1669 0.0689 52ARG HH21 4478 5.421 8.104 5.290 -0.9688 1.1122 1.2983 52ARG HH22 4479 5.401 8.068 5.454 -0.8856 3.1067 -1.2598 52ARG C 4480 5.408 7.899 4.761 -0.0052 -0.5994 -0.0875 52ARG O 4481 5.382 8.019 4.786 -0.7149 0.2104 -0.2536 53GLY N 4482 5.316 7.826 4.692 0.0230 0.3696 0.6460 53GLY HN 4483 5.332 7.728 4.683 1.6013 0.6706 -0.2683 53GLY CA 4484 5.187 7.882 4.650 -0.7110 -0.2076 -0.1547 53GLY HA1 4485 5.204 7.979 4.608 -1.6336 -0.1780 -0.4786 53GLY HA2 4486 5.129 7.886 4.742 1.9013 -0.6256 1.6051 53GLY C 4487 5.107 7.801 4.549 0.2143 -1.0911 -0.5990 53GLY O 4488 4.984 7.815 4.537 0.4013 0.5226 0.3401 54HSE N 4489 5.177 7.731 4.457 -0.5147 0.3074 0.0884 54HSE HN 4490 5.276 7.745 4.448 -0.9168 3.2676 -0.7911 54HSE CA 4491 5.104 7.638 4.368 -0.2742 0.3127 -0.0900 54HSE HA 4492 5.019 7.694 4.333 -1.4836 -0.2047 1.8510 54HSE CB 4493 5.204 7.590 4.257 0.2721 -0.2919 0.0301 54HSE HB1 4494 5.156 7.509 4.197 -0.0509 -0.9878 1.1902 54HSE HB2 4495 5.293 7.553 4.312 0.7455 0.3686 -0.2815 54HSE ND1 4496 5.151 7.766 4.087 0.2731 0.0561 0.5976 54HSE CG 4497 5.243 7.708 4.177 0.4643 0.0292 1.0202 54HSE CE1 4498 5.218 7.846 4.009 -0.2582 -0.4903 0.3432 54HSE HE1 4499 5.169 7.904 3.931 -3.1784 -0.9754 1.6603 54HSE NE2 4500 5.352 7.845 4.044 0.4870 -0.4530 -0.3669 54HSE HE2 4501 5.426 7.900 4.005 0.9403 -1.1528 -0.5147 54HSE CD2 4502 5.367 7.757 4.149 0.8083 -0.1645 -0.1458 54HSE HD2 4503 5.460 7.740 4.203 0.3259 -1.6592 0.2669 54HSE C 4504 5.041 7.516 4.433 0.5370 0.2494 0.3196 54HSE O 4505 5.086 7.471 4.538 0.5093 -0.0418 0.5975 55LEU N 4506 4.930 7.463 4.382 -0.4647 0.1643 -0.1019 55LEU HN 4507 4.880 7.510 4.310 -0.1356 1.3412 0.4129 55LEU CA 4508 4.857 7.339 4.416 0.2069 -0.2273 -0.5430 55LEU HA 4509 4.879 7.301 4.514 -0.1542 0.2364 -0.2804 55LEU CB 4510 4.702 7.363 4.432 0.0055 -0.3930 -0.0041 55LEU HB1 4511 4.658 7.273 4.480 0.8656 0.4314 2.4530 55LEU HB2 4512 4.648 7.371 4.335 -1.8110 1.0261 1.0656 55LEU CG 4513 4.645 7.486 4.521 0.0373 0.0906 0.2134 55LEU HG 4514 4.698 7.577 4.487 -0.3757 -0.0269 -0.7652 55LEU CD1 4515 4.498 7.509 4.504 -0.6334 0.1609 0.7481 55LEU HD11 4516 4.486 7.521 4.394 -0.8003 0.7088 0.8240 55LEU HD12 4517 4.467 7.605 4.551 0.8580 0.1248 1.8490 55LEU HD13 4518 4.443 7.416 4.533 -0.1800 -0.1566 0.6046 55LEU CD2 4519 4.694 7.464 4.663 0.0893 0.6457 -0.2054 55LEU HD21 4520 4.684 7.555 4.726 0.5931 1.0445 -0.6876 55LEU HD22 4521 4.802 7.440 4.655 -0.1661 -0.7991 0.3276 55LEU HD23 4522 4.637 7.378 4.705 1.8279 -0.7180 -0.5135 55LEU C 4523 4.874 7.226 4.310 0.2254 0.3537 -0.3361 55LEU O 4524 4.781 7.148 4.286 -0.0766 -0.3951 0.2273 56ALA N 4525 4.986 7.223 4.246 0.3005 -0.5230 -0.2161 56ALA HN 4526 5.058 7.291 4.259 1.0382 -1.1713 -0.7792 56ALA CA 4527 5.014 7.111 4.156 0.7624 -0.1425 -0.7187 56ALA HA 4528 4.992 7.013 4.194 1.7374 -0.7723 -1.7323 56ALA CB 4529 4.931 7.120 4.022 -0.4113 0.0534 -0.8162 56ALA HB1 4530 4.940 7.216 3.966 3.8807 -2.0500 -4.3634 56ALA HB2 4531 4.825 7.098 4.046 -0.4937 1.0148 -0.2545 56ALA HB3 4532 4.970 7.038 3.959 -0.1377 0.3555 -1.0444 56ALA C 4533 5.164 7.124 4.127 0.7255 -0.1354 0.1247 56ALA O 4534 5.228 7.223 4.164 -0.6160 0.0324 -0.4896 57LYS N 4535 5.221 7.018 4.060 -0.2008 -0.4741 -0.1307 57LYS HN 4536 5.172 6.931 4.067 -3.4729 1.2287 0.2565 57LYS CA 4537 5.358 7.007 4.013 0.5214 -0.4446 -0.3670 57LYS HA 4538 5.416 7.000 4.104 -0.3726 0.2445 0.2746 57LYS CB 4539 5.366 6.875 3.933 -0.9137 0.2789 -0.1189 57LYS HB1 4540 5.361 6.789 4.003 -2.7362 -2.9872 -3.9211 57LYS HB2 4541 5.468 6.864 3.890 -0.4803 0.3218 0.8529 57LYS CG 4542 5.259 6.852 3.825 -0.0846 -0.6172 -0.3673 57LYS HG1 4543 5.251 6.944 3.762 0.1785 1.0264 1.8534 57LYS HG2 4544 5.158 6.857 3.872 -0.0364 -1.9020 -0.0996 57LYS CD 4545 5.273 6.718 3.747 -0.6925 -0.0900 0.4431 57LYS HD1 4546 5.379 6.715 3.716 -0.6922 0.7278 0.3471 57LYS HD2 4547 5.200 6.720 3.663 0.6638 -2.1638 -0.8515 57LYS CE 4548 5.243 6.593 3.825 0.1591 -1.1371 0.2850 57LYS HE1 4549 5.331 6.560 3.884 -0.1555 -1.0824 0.7825 57LYS HE2 4550 5.231 6.508 3.754 1.5690 -1.7389 0.7227 57LYS NZ 4551 5.126 6.619 3.911 0.3957 0.1464 -0.1867 57LYS HZ1 4552 5.041 6.656 3.862 0.5505 -1.7846 -2.0588 57LYS HZ2 4553 5.158 6.673 3.994 -0.0516 -0.2966 0.2820 57LYS HZ3 4554 5.100 6.525 3.946 1.4618 0.2533 0.9522 57LYS C 4555 5.393 7.128 3.921 -0.3561 -0.2057 0.0428 57LYS O 4556 5.315 7.168 3.831 0.3108 0.2018 -0.4545 58ILE N 4557 5.512 7.186 3.943 0.0640 -0.2707 0.2946 58ILE HN 4558 5.577 7.171 4.018 0.8642 -4.6591 -0.9868 58ILE CA 4559 5.558 7.281 3.847 -0.3764 -0.6398 0.3889 58ILE HA 4560 5.475 7.348 3.831 -0.4301 -1.0031 -0.9270 58ILE CB 4561 5.684 7.352 3.892 -0.3188 0.2869 0.3968 58ILE HB 4562 5.767 7.279 3.895 -0.9896 -0.6487 -2.0166 58ILE CG2 4563 5.720 7.456 3.787 -1.0624 0.0774 -0.1619 58ILE HG21 4564 5.820 7.503 3.796 -1.4210 0.7983 0.1853 58ILE HG22 4565 5.654 7.543 3.809 -0.7901 -0.4041 3.1249 58ILE HG23 4566 5.715 7.434 3.678 0.3947 -2.0733 0.1320 58ILE CG1 4567 5.673 7.421 4.032 0.5308 0.4130 0.2808 58ILE HG11 4568 5.763 7.486 4.042 -0.7552 2.7004 -1.8026 58ILE HG12 4569 5.673 7.340 4.108 -0.7486 -0.2070 -0.3487 58ILE CD 4570 5.543 7.503 4.060 0.1895 0.3803 0.1132 58ILE HD1 4571 5.558 7.544 4.162 -1.5024 1.4921 -0.0519 58ILE HD2 4572 5.450 7.442 4.056 -0.7344 1.3374 3.4381 58ILE HD3 4573 5.532 7.591 3.994 -1.9755 1.3577 1.6480 58ILE C 4574 5.593 7.212 3.713 0.0085 0.3104 0.1549 58ILE O 4575 5.666 7.112 3.711 -0.4145 0.2286 0.5644 59TYR N 4576 5.545 7.265 3.599 0.0640 -0.7982 -0.0960 59TYR HN 4577 5.482 7.341 3.589 0.9981 0.2828 1.7802 59TYR CA 4578 5.586 7.213 3.471 0.8454 -0.2383 0.1936 59TYR HA 4579 5.616 7.110 3.483 -0.6200 -0.4308 3.6195 59TYR CB 4580 5.464 7.230 3.378 0.2462 -0.2973 0.7458 59TYR HB1 4581 5.431 7.335 3.361 -2.2443 -0.8909 1.4240 59TYR HB2 4582 5.377 7.178 3.425 1.4248 -3.1579 -0.0434 59TYR CG 4583 5.490 7.161 3.243 -0.5498 -0.4657 0.3900 59TYR CD1 4584 5.498 7.020 3.240 0.2438 -0.1131 -0.0322 59TYR HD1 4585 5.477 6.964 3.330 -0.2263 -2.0261 -1.2632 59TYR CE1 4586 5.544 6.955 3.124 -0.0039 0.2938 0.9679 59TYR HE1 4587 5.546 6.847 3.123 0.3751 0.2838 -0.8868 59TYR CZ 4588 5.566 7.024 3.006 -0.6043 0.1860 0.5745 59TYR OH 4589 5.611 6.952 2.891 0.8854 -0.2765 -0.4261 59TYR HH 4590 5.636 7.018 2.826 -0.5735 1.2266 0.4431 59TYR CD2 4591 5.521 7.232 3.124 -0.4024 -0.3322 -0.3250 59TYR HD2 4592 5.535 7.339 3.120 2.3973 -0.6631 -2.2409 59TYR CE2 4593 5.564 7.163 3.007 -0.6342 -0.1593 -0.6244 59TYR HE2 4594 5.605 7.218 2.924 0.7362 -1.4554 -0.8493 59TYR C 4595 5.708 7.297 3.422 0.2814 0.8613 -0.3120 59TYR O 4596 5.804 7.237 3.377 -0.5449 0.2145 -0.1750 60ALA N 4597 5.693 7.430 3.416 -0.3048 0.1056 -0.8192 60ALA HN 4598 5.612 7.478 3.447 -0.4172 -1.5743 1.7840 60ALA CA 4599 5.794 7.505 3.353 0.1806 -0.3275 0.0329 60ALA HA 4600 5.891 7.459 3.343 1.1372 1.1598 1.8600 60ALA CB 4601 5.741 7.540 3.213 -0.6221 0.1227 -0.0177 60ALA HB1 4602 5.643 7.588 3.229 0.1945 1.0830 2.5251 60ALA HB2 4603 5.738 7.440 3.163 3.9528 -0.1312 -0.2653 60ALA HB3 4604 5.810 7.606 3.156 0.0388 -1.9857 -1.8001 60ALA C 4605 5.807 7.633 3.435 0.3086 0.5175 0.2346 60ALA O 4606 5.713 7.686 3.496 0.4068 -0.0594 -0.2474 61MET N 4607 5.929 7.681 3.429 -0.3647 0.0504 -0.3582 61MET HN 4608 5.996 7.629 3.377 1.6005 0.0287 1.9736 61MET CA 4609 5.960 7.809 3.483 -0.2015 -0.1923 0.0244 61MET HA 4610 5.883 7.881 3.456 -1.5154 -0.5342 2.5865 61MET CB 4611 5.969 7.819 3.636 -0.7717 0.2317 -1.2015 61MET HB1 4612 5.876 7.769 3.671 -0.1663 -1.0043 -1.3297 61MET HB2 4613 5.980 7.922 3.677 -1.3087 -0.4065 0.6256 61MET CG 4614 6.079 7.731 3.695 0.1006 -0.3773 -0.1328 61MET HG1 4615 6.077 7.628 3.651 -1.5089 -1.4562 2.2462 61MET HG2 4616 6.055 7.707 3.800 -0.1944 1.6061 0.2878 61MET SD 4617 6.249 7.796 3.702 -0.2490 -0.0040 0.2418 61MET CE 4618 6.335 7.631 3.723 0.1200 -0.4546 -0.3829 61MET HE1 4619 6.291 7.567 3.644 -0.0544 0.5543 -1.1249 61MET HE2 4620 6.310 7.594 3.825 -1.7285 -0.5560 -0.8372 61MET HE3 4621 6.445 7.640 3.708 0.2600 -0.0276 0.7858 61MET C 4622 6.080 7.868 3.417 -0.6531 -0.1937 -0.5456 61MET O 4623 6.166 7.794 3.368 -0.8359 -0.1475 -0.1032 62HSE N 4624 6.096 8.005 3.415 -0.1326 0.1943 -0.0670 62HSE HN 4625 6.025 8.066 3.450 0.4718 0.4295 0.7671 62HSE CA 4626 6.206 8.073 3.349 0.8733 -0.7033 -0.0439 62HSE HA 4627 6.288 8.004 3.356 1.1530 -0.2991 0.9514 62HSE CB 4628 6.174 8.123 3.211 0.0175 0.0916 -0.0342 62HSE HB1 4629 6.265 8.171 3.169 -1.0026 1.4009 -0.8234 62HSE HB2 4630 6.096 8.202 3.204 -0.7019 -0.4183 1.7052 62HSE ND1 4631 6.201 7.940 3.033 0.2599 0.5385 0.4274 62HSE CG 4632 6.121 8.007 3.121 0.0363 0.1652 -0.1743 62HSE CE1 4633 6.117 7.866 2.958 -0.3733 0.4107 0.2981 62HSE HE1 4634 6.146 7.819 2.864 -0.9901 0.3995 0.1104 62HSE NE2 4635 5.994 7.885 2.991 0.3465 0.5008 -0.1639 62HSE HE2 4636 5.911 7.864 2.939 0.0762 1.9715 -0.3679 62HSE CD2 4637 5.993 7.973 3.092 -0.2903 0.5656 -0.5014 62HSE HD2 4638 5.901 8.006 3.139 -0.5724 -0.2932 -0.4140 62HSE C 4639 6.238 8.193 3.437 0.5364 0.0734 0.6267 62HSE O 4640 6.150 8.257 3.493 0.5804 0.0153 -0.7208 63TRP N 4641 6.364 8.243 3.432 0.3405 0.0491 -0.2746 63TRP HN 4642 6.440 8.193 3.390 0.3448 0.5745 -0.9181 63TRP CA 4643 6.401 8.372 3.488 0.2293 0.7139 0.0841 63TRP HA 4644 6.361 8.369 3.589 -0.3351 -0.6644 -0.1695 63TRP CB 4645 6.552 8.392 3.502 -0.4264 0.5397 -0.4961 63TRP HB1 4646 6.577 8.490 3.547 -1.7647 0.0044 1.5753 63TRP HB2 4647 6.594 8.379 3.400 -0.3673 1.1132 -0.5440 63TRP CG 4648 6.621 8.305 3.602 -0.6980 0.7087 0.0841 63TRP CD1 4649 6.699 8.197 3.577 -0.0378 0.0407 0.2323 63TRP HD1 4650 6.722 8.165 3.477 -1.3043 0.0805 -0.0928 63TRP NE1 4651 6.738 8.134 3.699 0.0228 0.4033 0.4664 63TRP HE1 4652 6.775 8.045 3.712 -2.1043 -0.8070 -1.1763 63TRP CE2 4653 6.699 8.213 3.799 -0.7176 0.1644 -0.4670 63TRP CD2 4654 6.629 8.322 3.744 -0.0892 -0.7443 -0.2517 63TRP CE3 4655 6.577 8.414 3.833 -0.3227 0.4987 -0.1252 63TRP HE3 4656 6.525 8.503 3.802 0.5504 1.7165 1.7140 63TRP CZ3 4657 6.594 8.396 3.973 -0.2480 0.1096 -0.2888 63TRP HZ3 4658 6.555 8.479 4.030 -2.2125 -0.1488 -1.1907 63TRP CZ2 4659 6.713 8.191 3.941 -0.0576 -0.3114 0.5180 63TRP HZ2 4660 6.781 8.118 3.984 2.2578 -0.1830 -2.5378 63TRP CH2 4661 6.666 8.293 4.024 -0.2355 -0.2612 -0.7193 63TRP HH2 4662 6.662 8.271 4.130 1.1546 -0.5665 -0.7152 63TRP C 4663 6.340 8.490 3.417 -0.2086 0.0489 0.6184 63TRP O 4664 6.318 8.497 3.294 0.1705 0.6267 -0.6301 64GLY N 4665 6.315 8.597 3.498 0.0704 0.2990 -0.2940 64GLY HN 4666 6.313 8.589 3.597 -3.7276 1.4272 -0.0968 64GLY CA 4667 6.295 8.734 3.465 -0.3092 -0.5364 -0.2844 64GLY HA1 4668 6.287 8.786 3.559 0.0163 -1.5217 0.3060 64GLY HA2 4669 6.205 8.739 3.405 -1.0536 -0.1380 0.8220 64GLY C 4670 6.407 8.803 3.385 0.1289 -0.0972 0.1951 64GLY O 4671 6.514 8.753 3.375 -0.0271 0.1571 -0.3066 65THR N 4672 6.382 8.926 3.332 0.1247 0.0227 0.2258 65THR HN 4673 6.298 8.970 3.362 -0.0881 -1.3802 1.9126 65THR CA 4674 6.464 9.000 3.240 -0.7905 -0.1438 0.0425 65THR HA 4675 6.470 8.934 3.155 -0.1785 0.6448 -0.5442 65THR CB 4676 6.390 9.121 3.185 0.0274 0.4350 0.2714 65THR HB 4677 6.391 9.199 3.264 0.1518 -0.2046 0.9135 65THR OG1 4678 6.260 9.085 3.142 0.3272 -0.1127 0.4742 65THR HG1 4679 6.263 9.005 3.090 0.3295 -1.0794 1.9035 65THR CG2 4680 6.462 9.188 3.061 -0.3513 0.0261 -0.0893 65THR HG21 4681 6.557 9.244 3.075 0.4649 -0.6236 -2.5210 65THR HG22 4682 6.388 9.261 3.021 -1.1668 -1.1941 -0.9006 65THR HG23 4683 6.492 9.123 2.976 0.7977 -0.6836 0.8323 65THR C 4684 6.601 9.033 3.299 0.4568 -0.3508 0.2224 65THR O 4685 6.703 9.025 3.231 0.1590 -0.4418 0.0722 66ASP N 4686 6.599 9.080 3.424 -0.9760 0.2432 -0.3644 66ASP HN 4687 6.516 9.086 3.479 0.9432 -1.3284 3.0669 66ASP CA 4688 6.724 9.096 3.493 0.1692 -0.2655 0.3895 66ASP HA 4689 6.810 9.099 3.427 -0.4474 0.6200 -0.4164 66ASP CB 4690 6.728 9.235 3.544 -0.2491 -0.2285 -0.4847 66ASP HB1 4691 6.732 9.307 3.459 0.8271 0.4413 0.1065 66ASP HB2 4692 6.823 9.258 3.598 0.9898 -1.0310 -2.2080 66ASP CG 4693 6.609 9.282 3.625 -0.6048 -0.6728 0.2579 66ASP OD1 4694 6.563 9.395 3.596 -0.5661 0.5273 0.8046 66ASP OD2 4695 6.571 9.216 3.724 0.1513 -0.2582 0.0508 66ASP C 4696 6.753 8.995 3.605 0.5125 0.2269 0.1325 66ASP O 4697 6.849 9.002 3.676 -0.1520 0.1903 0.7124 67SER N 4698 6.665 8.891 3.618 -0.0033 -0.2021 0.2560 67SER HN 4699 6.586 8.898 3.558 -0.0103 1.4120 0.3973 67SER CA 4700 6.672 8.777 3.705 0.3437 -0.5683 -0.0324 67SER HA 4701 6.591 8.716 3.668 -0.7453 0.9256 -0.2233 67SER CB 4702 6.814 8.698 3.701 -0.0601 0.7068 0.0722 67SER HB1 4703 6.820 8.616 3.776 0.3909 -0.9518 -1.6647 67SER HB2 4704 6.888 8.772 3.736 -1.6169 1.7726 1.2220 67SER OG 4705 6.838 8.641 3.573 0.4814 0.3843 0.1556 67SER HG1 4706 6.869 8.706 3.510 0.8249 -1.2480 -1.4466 67SER C 4707 6.646 8.813 3.841 -0.2377 -0.6416 -0.8273 67SER O 4708 6.678 8.739 3.932 0.0853 0.2054 0.2752 68ARG N 4709 6.585 8.930 3.870 0.4771 0.0103 0.2961 68ARG HN 4710 6.577 9.000 3.798 -2.0935 -1.1530 -0.6670 68ARG CA 4711 6.510 8.952 3.985 0.1633 0.3771 0.2079 68ARG HA 4712 6.572 8.916 4.066 -1.4362 -0.5003 1.0850 68ARG CB 4713 6.478 9.102 4.002 -0.3865 -0.0141 0.1353 68ARG HB1 4714 6.438 9.143 3.907 -0.3631 -2.0238 -0.7904 68ARG HB2 4715 6.583 9.138 4.009 -0.9012 1.3353 1.6889 68ARG CG 4716 6.404 9.136 4.134 0.1771 -0.1415 0.6076 68ARG HG1 4717 6.479 9.108 4.211 -0.0754 -1.3528 0.4390 68ARG HG2 4718 6.311 9.076 4.144 0.4066 -0.7596 -0.7465 68ARG CD 4719 6.358 9.283 4.152 0.1212 -0.5206 -0.0526 68ARG HD1 4720 6.309 9.318 4.059 -0.4796 0.6844 0.6963 68ARG HD2 4721 6.448 9.345 4.172 -0.0202 0.0472 -1.1314 68ARG NE 4722 6.262 9.286 4.269 0.2867 -0.2649 0.1399 68ARG HE 4723 6.247 9.207 4.328 1.0167 0.3107 1.1330 68ARG CZ 4724 6.200 9.396 4.312 0.1070 0.0514 -0.7314 68ARG NH1 4725 6.223 9.518 4.265 -0.2616 0.5124 -0.4729 68ARG HH11 4726 6.180 9.602 4.298 -2.3153 -0.5674 -0.2521 68ARG HH12 4727 6.290 9.530 4.191 -1.2239 4.3733 -0.9454 68ARG NH2 4728 6.116 9.381 4.410 -0.6459 -0.2902 -0.0095 68ARG HH21 4729 6.087 9.292 4.445 0.7384 0.1864 2.5841 68ARG HH22 4730 6.050 9.456 4.418 0.7077 0.8017 1.6705 68ARG C 4731 6.386 8.868 3.996 -0.1668 0.1182 -0.2642 68ARG O 4732 6.358 8.796 4.094 0.3602 -0.5014 -0.7721 69LEU N 4733 6.297 8.861 3.891 0.5399 -0.0120 0.4213 69LEU HN 4734 6.323 8.901 3.803 -0.4266 2.5575 1.2134 69LEU CA 4735 6.161 8.800 3.884 -0.3300 -0.1155 0.0470 69LEU HA 4736 6.139 8.793 3.989 1.2709 -1.4219 0.3323 69LEU CB 4737 6.065 8.890 3.791 0.0062 -0.0593 0.4669 69LEU HB1 4738 5.959 8.857 3.799 -0.2021 0.9659 3.3718 69LEU HB2 4739 6.095 8.866 3.687 2.7107 -0.8863 1.3774 69LEU CG 4740 6.069 9.037 3.832 -0.3016 -0.2120 -0.0146 69LEU HG 4741 6.166 9.083 3.805 -0.4768 0.6728 0.8185 69LEU CD1 4742 5.959 9.112 3.756 -0.9414 -0.0540 0.6995 69LEU HD11 4743 5.966 9.085 3.649 -1.5031 1.8285 0.1494 69LEU HD12 4744 5.975 9.221 3.768 0.8045 -0.0868 -0.8680 69LEU HD13 4745 5.860 9.091 3.800 -1.4115 0.8469 0.1078 69LEU CD2 4746 6.038 9.050 3.983 -0.4459 0.2054 -0.0816 69LEU HD21 4747 5.952 8.982 4.002 -0.1573 -0.2498 -0.4004 69LEU HD22 4748 6.020 9.156 4.011 -2.1800 0.4483 -1.8737 69LEU HD23 4749 6.130 9.012 4.032 -0.4480 -1.0949 -1.0396 69LEU C 4750 6.173 8.655 3.837 -0.2591 -0.2427 0.3659 69LEU O 4751 6.274 8.625 3.763 0.1070 -0.3350 -0.2900 70LEU N 4752 6.080 8.561 3.877 -0.6261 -0.4395 0.8963 70LEU HN 4753 6.004 8.585 3.937 -0.7589 -0.0855 0.5867 70LEU CA 4754 6.085 8.426 3.825 0.0938 0.7938 0.1666 70LEU HA 4755 6.149 8.408 3.741 0.8639 -0.8038 1.0532 70LEU CB 4756 6.126 8.320 3.924 0.4683 0.4501 0.6132 70LEU HB1 4757 6.043 8.298 3.994 0.9204 1.4318 1.4870 70LEU HB2 4758 6.211 8.356 3.987 -0.2796 0.4447 1.6590 70LEU CG 4759 6.165 8.189 3.855 0.4153 0.0972 0.1336 70LEU HG 4760 6.102 8.182 3.764 0.8991 1.7292 -0.3678 70LEU CD1 4761 6.316 8.185 3.833 -0.5470 0.1450 -0.0277 70LEU HD11 4762 6.373 8.175 3.927 -0.1013 -1.1221 -0.4082 70LEU HD12 4763 6.347 8.267 3.764 -1.7809 -0.7679 -1.7336 70LEU HD13 4764 6.337 8.096 3.769 1.2007 0.3462 0.2186 70LEU CD2 4765 6.130 8.081 3.954 0.5256 -0.1651 0.7307 70LEU HD21 4766 6.020 8.067 3.949 0.5655 -0.0357 -2.3457 70LEU HD22 4767 6.167 8.114 4.053 -2.7923 -0.5789 2.2314 70LEU HD23 4768 6.176 7.982 3.934 -0.4700 -0.3425 -0.9313 70LEU C 4769 5.942 8.389 3.779 0.7229 0.0795 0.2373 70LEU O 4770 5.848 8.395 3.862 0.2361 -0.3371 -0.0234 71VAL N 4771 5.914 8.356 3.651 0.3368 -0.0290 -0.0431 71VAL HN 4772 5.987 8.339 3.586 2.2525 0.7807 1.7947 71VAL CA 4773 5.780 8.321 3.606 -0.4761 0.7010 -0.5238 71VAL HA 4774 5.707 8.368 3.671 1.0519 0.3025 1.5750 71VAL CB 4775 5.754 8.360 3.460 -0.3566 -0.3939 -0.1359 71VAL HB 4776 5.769 8.468 3.440 -1.0169 -0.3145 -0.2304 71VAL CG1 4777 5.833 8.285 3.350 0.2474 -0.5709 0.0368 71VAL HG11 4778 5.811 8.177 3.355 -1.3601 -0.2270 0.9834 71VAL HG12 4779 5.943 8.301 3.358 0.0121 0.3802 2.1254 71VAL HG13 4780 5.790 8.311 3.251 2.0953 1.1033 -0.3983 71VAL CG2 4781 5.598 8.355 3.420 -0.4039 0.3128 -0.0065 71VAL HG21 4782 5.573 8.254 3.381 1.5151 0.1423 -0.8703 71VAL HG22 4783 5.574 8.427 3.339 -0.1437 2.5292 1.7842 71VAL HG23 4784 5.535 8.366 3.512 -1.5803 -2.9634 -0.2835 71VAL C 4785 5.763 8.167 3.626 0.4547 0.0096 0.1929 71VAL O 4786 5.846 8.087 3.582 0.3042 0.2972 -0.1085 72SER N 4787 5.655 8.117 3.687 -0.0967 -0.1938 -0.5838 72SER HN 4788 5.580 8.171 3.725 -0.6666 -1.2518 -0.1736 72SER CA 4789 5.633 7.976 3.679 -0.9955 0.4517 -0.2609 72SER HA 4790 5.697 7.923 3.610 -0.1003 -0.8061 1.4478 72SER CB 4791 5.659 7.911 3.818 0.1187 0.3886 -0.3354 72SER HB1 4792 5.768 7.922 3.834 0.1251 -0.7002 0.4993 72SER HB2 4793 5.634 7.803 3.831 -0.1872 0.8132 3.9077 72SER OG 4794 5.588 7.981 3.919 -0.4444 -0.4506 -0.2859 72SER HG1 4795 5.613 8.073 3.920 -1.6813 -0.0984 0.9655 72SER C 4796 5.492 7.942 3.634 0.2965 -0.4569 0.0087 72SER O 4797 5.400 8.019 3.663 -0.7861 0.2811 0.6011 73ALA N 4798 5.477 7.819 3.579 0.1407 0.7148 1.0619 73ALA HN 4799 5.557 7.764 3.556 0.6713 1.2928 1.5097 73ALA CA 4800 5.354 7.752 3.544 -0.6579 0.0320 0.7578 73ALA HA 4801 5.275 7.818 3.577 0.4845 0.8791 1.8665 73ALA CB 4802 5.304 7.763 3.395 -0.6874 0.0977 0.5398 73ALA HB1 4803 5.386 7.736 3.325 -0.7550 0.8839 0.1417 73ALA HB2 4804 5.278 7.868 3.371 -1.4670 -0.4110 -0.9675 73ALA HB3 4805 5.216 7.697 3.381 -1.9829 1.7653 0.4553 73ALA C 4806 5.355 7.615 3.597 0.3567 0.9490 0.4465 73ALA O 4807 5.442 7.528 3.588 0.0052 -0.6727 -0.5226 74SER N 4808 5.236 7.582 3.666 0.0021 -0.7418 -0.5825 74SER HN 4809 5.160 7.645 3.677 -2.5196 -3.4599 -1.0909 74SER CA 4810 5.201 7.452 3.724 -0.2347 -0.3422 -0.2785 74SER HA 4811 5.294 7.398 3.708 -0.2619 0.1845 -2.5353 74SER CB 4812 5.166 7.466 3.876 -0.2070 0.0304 -0.2646 74SER HB1 4813 5.261 7.504 3.918 -0.4497 2.8349 -1.9806 74SER HB2 4814 5.148 7.365 3.919 -0.3222 -0.5097 -1.5582 74SER OG 4815 5.064 7.560 3.905 -0.5897 -0.1059 -0.4828 74SER HG1 4816 5.095 7.626 3.968 0.5525 -0.1034 -1.0224 74SER C 4817 5.078 7.390 3.655 0.1443 0.8987 -0.2205 74SER O 4818 5.007 7.447 3.580 -0.0728 -0.1158 0.1635 75GLN N 4819 5.056 7.254 3.681 -0.3254 0.0717 0.4539 75GLN HN 4820 5.131 7.220 3.737 -0.4066 -0.7810 0.0705 75GLN CA 4821 4.941 7.178 3.637 -0.1120 0.4550 -0.2282 75GLN HA 4822 4.929 7.225 3.541 0.6562 0.3466 -0.3844 75GLN CB 4823 4.975 7.027 3.622 0.1141 0.1656 -0.6466 75GLN HB1 4824 4.881 6.974 3.597 0.0291 -0.8985 1.6318 75GLN HB2 4825 5.005 6.982 3.719 -0.7901 -0.1299 -0.4960 75GLN CG 4826 5.082 6.994 3.516 -0.2685 -0.3860 -0.0550 75GLN HG1 4827 5.096 6.884 3.505 1.7820 -0.3107 1.2440 75GLN HG2 4828 5.170 7.058 3.535 -0.2659 0.2916 -2.1575 75GLN CD 4829 5.042 7.045 3.378 0.1408 -0.3514 0.8253 75GLN OE1 4830 4.935 7.095 3.338 0.0830 0.2366 0.0915 75GLN NE2 4831 5.147 7.022 3.288 -0.3431 -0.5558 -0.3554 75GLN HE21 4832 5.209 6.948 3.315 0.8136 0.4183 -0.2372 75GLN HE22 4833 5.135 7.066 3.199 -2.0321 -1.2962 -0.5442 75GLN C 4834 4.808 7.205 3.704 -0.4446 0.6423 0.5938 75GLN O 4835 4.741 7.124 3.764 -0.3345 -0.0573 0.4898 76ASP N 4836 4.759 7.331 3.699 0.4975 -0.6896 -0.6106 76ASP HN 4837 4.825 7.399 3.669 1.3336 0.3874 3.1107 76ASP CA 4838 4.644 7.374 3.776 -0.6941 -0.0532 0.2985 76ASP HA 4839 4.577 7.290 3.788 -0.5556 -0.0274 1.3840 76ASP CB 4840 4.689 7.428 3.912 0.4726 0.3250 0.5211 76ASP HB1 4841 4.762 7.510 3.899 1.2482 -0.1470 1.6452 76ASP HB2 4842 4.748 7.344 3.957 0.3477 -0.2076 -0.2973 76ASP CG 4843 4.579 7.446 4.009 0.2945 -0.7273 -0.2663 76ASP OD1 4844 4.481 7.372 3.992 -0.2236 0.1052 0.4191 76ASP OD2 4845 4.597 7.519 4.114 0.2286 -0.0990 0.1343 76ASP C 4846 4.573 7.491 3.701 0.2210 -0.1182 -0.4522 76ASP O 4847 4.466 7.542 3.742 -1.1456 -0.1672 -0.9173 77GLY N 4848 4.636 7.535 3.588 -0.1868 0.3017 -0.3028 77GLY HN 4849 4.697 7.466 3.549 -2.0227 -2.1468 0.9265 77GLY CA 4850 4.606 7.661 3.517 -0.6348 -0.2827 0.2783 77GLY HA1 4851 4.500 7.659 3.493 -0.7465 -0.7484 0.8001 77GLY HA2 4852 4.658 7.658 3.422 0.4396 -0.1287 0.8553 77GLY C 4853 4.644 7.793 3.588 -0.2568 -0.1478 -0.6034 77GLY O 4854 4.583 7.897 3.575 0.4807 0.4539 0.2571 78LYS N 4855 4.757 7.783 3.666 -0.1074 0.1005 -0.2086 78LYS HN 4856 4.792 7.690 3.678 1.5740 0.9764 2.7860 78LYS CA 4857 4.811 7.905 3.726 -0.5003 0.4224 0.9912 78LYS HA 4858 4.745 7.990 3.712 -0.3503 0.3016 -0.6286 78LYS CB 4859 4.822 7.890 3.878 -0.2107 -0.4379 -0.0348 78LYS HB1 4860 4.896 7.967 3.910 1.2374 -0.5773 -2.6567 78LYS HB2 4861 4.875 7.796 3.905 0.0616 -0.5491 -0.9052 78LYS CG 4862 4.697 7.897 3.963 0.7189 -0.0445 0.2379 78LYS HG1 4863 4.737 7.925 4.063 -0.1519 0.0467 0.5672 78LYS HG2 4864 4.638 7.804 3.973 -1.1974 1.3137 2.9496 78LYS CD 4865 4.601 8.012 3.912 0.4851 0.6154 0.4883 78LYS HD1 4866 4.561 7.972 3.817 -0.0103 -0.3092 1.0630 78LYS HD2 4867 4.657 8.103 3.882 -0.3403 1.0613 0.2729 78LYS CE 4868 4.477 8.039 3.997 0.7369 0.0221 -0.1517 78LYS HE1 4869 4.411 8.113 3.947 1.4942 1.4054 0.7885 78LYS HE2 4870 4.500 8.093 4.092 -0.1166 0.2889 -0.0868 78LYS NZ 4871 4.399 7.923 4.032 0.0801 0.2028 0.0491 78LYS HZ1 4872 4.314 7.957 4.081 1.6931 -1.0073 4.0371 78LYS HZ2 4873 4.450 7.875 4.109 -1.1541 -1.9848 -0.3872 78LYS HZ3 4874 4.368 7.856 3.958 2.6675 -0.2640 -0.7122 78LYS C 4875 4.943 7.938 3.673 -0.0489 -0.3201 0.2818 78LYS O 4876 5.018 7.844 3.639 0.7755 -0.5366 0.2495 79LEU N 4877 4.968 8.069 3.653 0.0693 -0.2644 -0.6858 79LEU HN 4878 4.894 8.135 3.657 1.4386 1.2941 0.7132 79LEU CA 4879 5.100 8.115 3.619 0.3458 -0.7331 -0.4236 79LEU HA 4880 5.174 8.038 3.627 1.9069 0.7442 -0.0935 79LEU CB 4881 5.112 8.151 3.472 0.1358 -0.3349 0.5440 79LEU HB1 4882 5.033 8.220 3.437 0.7905 0.9191 1.4582 79LEU HB2 4883 5.110 8.048 3.430 0.9060 -0.0491 -0.2332 79LEU CG 4884 5.241 8.222 3.431 -0.0973 -0.3287 0.5189 79LEU HG 4885 5.322 8.180 3.496 1.6604 0.3905 -1.1159 79LEU CD1 4886 5.294 8.181 3.296 0.3743 -0.5994 -0.1982 79LEU HD11 4887 5.388 8.238 3.280 0.3964 -0.7796 -0.7267 79LEU HD12 4888 5.226 8.200 3.209 -0.5781 0.1414 0.6760 79LEU HD13 4889 5.326 8.075 3.287 2.3774 -0.0262 -0.3387 79LEU CD2 4890 5.238 8.379 3.436 0.0595 -0.1779 -0.3730 79LEU HD21 4891 5.188 8.411 3.343 -2.0182 0.6696 0.9675 79LEU HD22 4892 5.337 8.429 3.439 -0.3262 0.5615 0.7166 79LEU HD23 4893 5.175 8.411 3.522 1.5170 -1.5519 1.2984 79LEU C 4894 5.133 8.226 3.709 -0.6452 -0.2414 -0.2644 79LEU O 4895 5.060 8.320 3.726 0.9864 0.4603 0.3933 80ILE N 4896 5.252 8.230 3.777 0.1722 -0.0528 -0.3215 80ILE HN 4897 5.318 8.155 3.781 0.2110 -0.0039 0.0362 80ILE CA 4898 5.285 8.337 3.871 -0.2628 0.1028 -0.0447 80ILE HA 4899 5.215 8.418 3.851 -2.0461 -0.5877 2.8203 80ILE CB 4900 5.264 8.293 4.017 -0.2970 0.1164 0.3390 80ILE HB 4901 5.346 8.221 4.040 -1.2312 -1.0006 0.2412 80ILE CG2 4902 5.282 8.412 4.118 0.1138 -0.0837 0.9232 80ILE HG21 4903 5.388 8.446 4.121 0.3632 -0.2979 -2.3248 80ILE HG22 4904 5.255 8.395 4.225 -0.1600 -0.7522 0.7463 80ILE HG23 4905 5.223 8.498 4.080 1.4903 1.2569 1.6757 80ILE CG1 4906 5.129 8.226 4.041 0.2372 0.1494 0.6331 80ILE HG11 4907 5.113 8.137 3.976 1.7844 0.2969 0.0000 80ILE HG12 4908 5.046 8.293 4.011 -0.1851 -0.8135 -0.4100 80ILE CD 4909 5.107 8.174 4.185 0.0288 0.3784 -0.0108 80ILE HD1 4910 5.033 8.092 4.195 1.4368 -1.1327 -1.5435 80ILE HD2 4911 5.077 8.259 4.251 1.4784 0.9236 -0.0120 80ILE HD3 4912 5.195 8.122 4.228 -0.5640 -0.5484 0.1203 80ILE C 4913 5.425 8.390 3.845 0.6869 -0.8675 -0.4957 80ILE O 4914 5.520 8.307 3.836 0.1480 -0.2976 0.0673 81ILE N 4915 5.438 8.524 3.846 0.0163 -0.0768 -0.6809 81ILE HN 4916 5.358 8.583 3.854 0.0884 -0.1311 0.6164 81ILE CA 4917 5.562 8.598 3.843 -0.6991 -0.1933 -1.0314 81ILE HA 4918 5.637 8.531 3.802 -0.9736 -2.0702 1.2875 81ILE CB 4919 5.551 8.736 3.772 0.0407 -0.6326 0.2187 81ILE HB 4920 5.483 8.808 3.823 0.9300 0.9076 -0.6776 81ILE CG2 4921 5.694 8.804 3.766 -0.0049 0.0794 0.3042 81ILE HG21 4922 5.749 8.800 3.862 0.8512 -2.2337 -0.2201 81ILE HG22 4923 5.673 8.903 3.720 -1.3726 -1.2474 -2.1089 81ILE HG23 4924 5.763 8.758 3.692 0.7857 0.4683 0.7892 81ILE CG1 4925 5.482 8.732 3.629 0.0937 -0.1778 -0.4303 81ILE HG11 4926 5.442 8.832 3.603 2.0417 0.6242 -0.4739 81ILE HG12 4927 5.395 8.664 3.646 -0.3083 0.0302 -1.6128 81ILE CD 4928 5.573 8.694 3.514 -0.0238 -0.1375 -0.1905 81ILE HD1 4929 5.632 8.606 3.550 0.3015 -0.5127 -1.5889 81ILE HD2 4930 5.641 8.778 3.488 -0.8230 0.7204 0.4499 81ILE HD3 4931 5.511 8.669 3.426 -0.8740 0.9069 0.1010 81ILE C 4932 5.603 8.616 3.984 0.1924 -0.3754 -0.0585 81ILE O 4933 5.531 8.689 4.053 -0.1335 -0.2592 0.3274 82TRP N 4934 5.714 8.557 4.025 -0.8125 -0.8357 -0.1868 82TRP HN 4935 5.758 8.491 3.964 -0.0229 0.3645 -0.9686 82TRP CA 4936 5.769 8.581 4.160 0.2754 -0.6306 -0.4613 82TRP HA 4937 5.689 8.621 4.221 1.3553 0.9866 -0.0290 82TRP CB 4938 5.825 8.447 4.213 -1.5142 -0.5062 -0.0812 82TRP HB1 4939 5.875 8.460 4.311 -0.0281 -1.3890 -0.6820 82TRP HB2 4940 5.905 8.410 4.145 -2.3992 -1.1497 -0.8077 82TRP CG 4941 5.730 8.339 4.226 0.7764 -0.1595 0.5326 82TRP CD1 4942 5.690 8.263 4.114 -1.0712 0.1966 0.6556 82TRP HD1 4943 5.709 8.280 4.009 -1.3693 -1.3906 0.3070 82TRP NE1 4944 5.599 8.164 4.159 -0.6515 -0.6461 0.4219 82TRP HE1 4945 5.579 8.084 4.107 2.8250 -0.3918 -1.6549 82TRP CE2 4946 5.580 8.184 4.290 -0.4950 -0.2059 0.6033 82TRP CD2 4947 5.644 8.303 4.334 -0.2995 -0.5484 0.9368 82TRP CE3 4948 5.629 8.349 4.460 0.9057 0.2035 -0.4068 82TRP HE3 4949 5.670 8.445 4.487 0.8937 0.1769 -0.2936 82TRP CZ3 4950 5.549 8.274 4.543 -0.1275 -0.0803 -0.5249 82TRP HZ3 4951 5.527 8.322 4.637 1.6976 0.7572 -0.4756 82TRP CZ2 4952 5.491 8.115 4.372 -0.1623 -0.3684 0.1585 82TRP HZ2 4953 5.446 8.024 4.336 1.7822 -1.7420 1.0009 82TRP CH2 4954 5.471 8.168 4.500 -0.3152 -0.7036 -0.3124 82TRP HH2 4955 5.396 8.119 4.560 0.0421 -0.7636 0.0850 82TRP C 4956 5.872 8.687 4.165 0.0793 0.6149 0.1237 82TRP O 4957 5.950 8.719 4.076 0.0854 0.0434 0.1780 83ASP N 4958 5.886 8.756 4.277 -0.0655 0.4860 -0.1386 83ASP HN 4959 5.820 8.738 4.349 0.7562 0.5100 0.6398 83ASP CA 4960 6.002 8.831 4.308 -0.2954 0.7213 0.6732 83ASP HA 4961 6.063 8.858 4.223 -0.6858 3.2325 1.1158 83ASP CB 4962 5.956 8.963 4.371 -0.8824 0.5001 0.2160 83ASP HB1 4963 5.883 8.939 4.452 -1.7229 -0.4080 -0.7861 83ASP HB2 4964 5.900 9.032 4.305 -3.0681 0.2488 1.7051 83ASP CG 4965 6.070 9.043 4.428 -0.7178 -0.3153 0.7922 83ASP OD1 4966 6.186 9.037 4.386 -0.6593 0.4161 -0.0198 83ASP OD2 4967 6.033 9.140 4.497 0.2471 0.3798 -0.5041 83ASP C 4968 6.083 8.736 4.394 0.2345 -0.3822 -1.2463 83ASP O 4969 6.048 8.710 4.509 -0.2216 -0.9012 -0.0224 84SER N 4970 6.189 8.679 4.331 -0.3232 0.2973 0.3987 84SER HN 4971 6.224 8.728 4.251 2.6828 0.1574 1.5207 84SER CA 4972 6.249 8.555 4.365 -0.1704 -0.1022 -0.3871 84SER HA 4973 6.167 8.485 4.365 -0.5029 0.1833 2.2234 84SER CB 4974 6.359 8.509 4.260 -0.1945 0.5887 -0.1589 84SER HB1 4975 6.315 8.509 4.158 1.3613 1.8537 -0.8668 84SER HB2 4976 6.405 8.412 4.287 1.2354 1.7390 1.8199 84SER OG 4977 6.468 8.601 4.252 0.1859 0.0390 0.7122 84SER HG1 4978 6.440 8.679 4.203 -3.6782 -0.7633 1.3327 84SER C 4979 6.313 8.553 4.496 0.0575 0.8091 0.4300 84SER O 4980 6.306 8.455 4.571 -0.5892 -0.0362 -0.3584 85TYR N 4981 6.379 8.663 4.545 0.3834 0.2695 0.2439 85TYR HN 4982 6.387 8.740 4.482 -0.6880 0.1475 -0.0680 85TYR CA 4983 6.450 8.663 4.669 1.1011 -0.7071 -1.1458 85TYR HA 4984 6.483 8.563 4.692 2.1317 -0.2505 -0.5624 85TYR CB 4985 6.577 8.746 4.672 0.1786 -0.1399 -0.3534 85TYR HB1 4986 6.607 8.772 4.776 -0.8524 0.0988 -0.1056 85TYR HB2 4987 6.562 8.839 4.612 1.9117 0.7565 0.5123 85TYR CG 4988 6.691 8.667 4.606 0.3581 -0.3896 0.3708 85TYR CD1 4989 6.748 8.559 4.683 0.5033 -0.1936 0.1322 85TYR HD1 4990 6.707 8.542 4.781 -1.9205 -0.1405 -0.8175 85TYR CE1 4991 6.852 8.486 4.631 0.0685 0.4365 0.4786 85TYR HE1 4992 6.902 8.419 4.699 -3.4349 -0.5130 2.3300 85TYR CZ 4993 6.901 8.498 4.504 -0.6291 0.2353 -0.1970 85TYR OH 4994 7.011 8.423 4.459 0.3971 -0.0825 -0.4884 85TYR HH 4995 7.042 8.475 4.386 -0.4421 1.1189 -0.0156 85TYR CD2 4996 6.732 8.671 4.467 0.9402 0.2977 0.7615 85TYR HD2 4997 6.681 8.738 4.400 -2.6966 -2.6710 0.2595 85TYR CE2 4998 6.837 8.591 4.418 0.1184 0.8449 -0.5797 85TYR HE2 4999 6.886 8.606 4.323 4.8884 0.3514 1.5282 85TYR C 5000 6.355 8.704 4.781 0.6587 0.7214 -1.1361 85TYR O 5001 6.374 8.668 4.898 -0.5041 0.1871 0.5036 86THR N 5002 6.252 8.785 4.755 0.2107 0.2519 -0.2290 86THR HN 5003 6.239 8.822 4.664 -0.9220 2.1295 0.6552 86THR CA 5004 6.164 8.835 4.868 -0.6507 0.2631 -0.1151 86THR HA 5005 6.223 8.857 4.956 1.4749 -1.2350 -1.0805 86THR CB 5006 6.087 8.964 4.844 0.0737 0.4099 -0.2226 86THR HB 5007 6.013 8.978 4.926 -2.0185 0.0975 -1.9662 86THR OG1 5008 6.025 8.973 4.716 0.6304 -0.1520 -0.0355 86THR HG1 5009 6.070 9.045 4.672 -0.1196 1.1217 1.2313 86THR CG2 5010 6.196 9.071 4.839 0.4168 -0.1253 0.1678 86THR HG21 5011 6.147 9.171 4.832 2.2426 0.9303 1.4783 86THR HG22 5012 6.259 9.065 4.748 0.7120 0.1966 0.3498 86THR HG23 5013 6.251 9.062 4.935 -0.4360 1.0260 0.7949 86THR C 5014 6.066 8.728 4.907 0.5060 -0.4101 0.0856 86THR O 5015 6.022 8.711 5.021 0.2934 0.2763 0.2955 87THR N 5016 6.024 8.642 4.802 -0.2561 -0.6043 0.0909 87THR HN 5017 6.067 8.663 4.714 -0.5607 -1.1745 -0.1980 87THR CA 5018 5.917 8.542 4.792 0.0455 -0.1073 -0.5195 87THR HA 5019 5.939 8.470 4.715 1.5139 -0.3483 0.0913 87THR CB 5020 5.891 8.448 4.909 -0.1371 -0.5758 0.3727 87THR HB 5021 5.811 8.376 4.879 -1.8532 1.9157 -1.5301 87THR OG1 5022 5.853 8.512 5.026 -0.2217 0.5108 0.2131 87THR HG1 5023 5.911 8.587 5.035 -1.3273 1.4190 0.0560 87THR CG2 5024 6.017 8.360 4.927 0.4231 0.5861 -0.3072 87THR HG21 5025 6.049 8.303 4.837 2.0805 0.7309 0.1665 87THR HG22 5026 5.999 8.292 5.013 2.6105 -0.0187 -0.2775 87THR HG23 5027 6.105 8.426 4.943 0.4768 0.5766 -0.5576 87THR C 5028 5.787 8.613 4.761 -0.1327 -0.3061 -0.3360 87THR O 5029 5.682 8.550 4.772 -0.3169 0.3428 0.7311 88ASN N 5030 5.780 8.743 4.729 0.5191 0.1018 -0.0165 88ASN HN 5031 5.854 8.808 4.715 0.8276 -0.6655 -2.4158 88ASN CA 5032 5.651 8.807 4.696 0.5844 0.5322 -0.5122 88ASN HA 5033 5.570 8.762 4.753 -0.5606 0.0527 -2.4084 88ASN CB 5034 5.671 8.960 4.721 0.4951 0.0495 0.2492 88ASN HB1 5035 5.584 9.016 4.680 2.4603 2.1925 -1.3177 88ASN HB2 5036 5.763 8.995 4.670 -0.5957 3.4069 0.3375 88ASN CG 5037 5.677 9.006 4.873 -0.4285 0.0533 -0.6853 88ASN OD1 5038 5.625 8.936 4.958 0.2165 0.0404 -0.1741 88ASN ND2 5039 5.759 9.113 4.891 0.2496 -0.5994 -0.7858 88ASN HD21 5040 5.797 9.138 4.980 -0.5683 -0.5361 -0.4459 88ASN HD22 5041 5.792 9.163 4.811 0.2066 0.5856 -0.0727 88ASN C 5042 5.602 8.770 4.554 -0.2197 -0.5018 -0.8523 88ASN O 5043 5.665 8.704 4.473 0.0304 0.3154 -0.3351 89LYS N 5044 5.474 8.796 4.526 0.0698 0.3803 -0.3601 89LYS HN 5045 5.413 8.833 4.595 0.5912 -0.3993 0.5374 89LYS CA 5046 5.410 8.772 4.400 0.4048 0.3898 -0.2791 89LYS HA 5047 5.471 8.713 4.333 -4.0528 -3.1278 -1.7239 89LYS CB 5048 5.280 8.688 4.413 0.2142 -0.3861 -0.2519 89LYS HB1 5049 5.238 8.691 4.311 -0.6181 -0.4274 0.0791 89LYS HB2 5050 5.211 8.740 4.483 0.6178 -0.5647 0.2869 89LYS CG 5051 5.294 8.540 4.460 -0.3590 0.0754 -0.2583 89LYS HG1 5052 5.381 8.487 4.415 1.2984 0.6089 2.1419 89LYS HG2 5053 5.203 8.482 4.433 -0.9630 0.1330 1.4974 89LYS CD 5054 5.311 8.522 4.614 -0.3895 -0.4305 -0.6065 89LYS HD1 5055 5.407 8.559 4.657 1.1830 -2.6110 -2.0243 89LYS HD2 5056 5.333 8.413 4.610 2.1860 -0.0380 0.5880 89LYS CE 5057 5.186 8.549 4.694 -0.0317 -0.3589 -0.2497 89LYS HE1 5058 5.101 8.488 4.659 0.3220 -2.0848 1.7430 89LYS HE2 5059 5.165 8.659 4.690 1.0776 -0.1607 -1.5616 89LYS NZ 5060 5.214 8.515 4.836 0.1225 0.2680 -0.0197 89LYS HZ1 5061 5.301 8.555 4.875 -1.4604 0.9202 3.1544 89LYS HZ2 5062 5.230 8.412 4.837 -1.6335 -0.0671 -1.4643 89LYS HZ3 5063 5.132 8.534 4.896 -0.2322 1.0324 -0.7194 89LYS C 5064 5.380 8.909 4.343 -0.1343 0.0535 0.7561 89LYS O 5065 5.289 8.975 4.398 -0.7274 0.4471 -0.4764 90VAL N 5066 5.446 8.950 4.233 0.6574 -0.2144 -0.3949 90VAL HN 5067 5.521 8.893 4.199 -0.3913 -0.6073 -2.1700 90VAL CA 5068 5.416 9.079 4.164 0.4608 0.3772 -0.6628 90VAL HA 5069 5.379 9.150 4.236 0.5932 2.2869 -2.3974 90VAL CB 5070 5.533 9.138 4.091 0.1202 -0.8486 -0.4705 90VAL HB 5071 5.506 9.232 4.039 2.0169 -0.0849 -0.1288 90VAL CG1 5072 5.631 9.175 4.210 0.1949 0.2392 -0.4461 90VAL HG11 5073 5.710 9.244 4.173 0.4944 2.3658 3.6152 90VAL HG12 5074 5.686 9.083 4.242 0.2297 0.7122 0.9221 90VAL HG13 5075 5.592 9.246 4.286 0.5402 1.4988 -1.4207 90VAL CG2 5076 5.599 9.044 3.988 -0.4611 -0.6430 0.1350 90VAL HG21 5077 5.634 8.946 4.028 0.4342 0.9699 3.7215 90VAL HG22 5078 5.682 9.100 3.940 -0.0513 -0.1647 1.3477 90VAL HG23 5079 5.525 9.018 3.910 0.9528 1.1180 -1.8959 90VAL C 5080 5.303 9.058 4.060 -0.8808 0.5074 -0.1053 90VAL O 5081 5.252 9.162 4.022 0.5127 0.2596 0.1761 91HSD N 5082 5.252 8.935 4.025 0.3052 -0.5061 0.1274 91HSD HN 5083 5.305 8.855 4.052 -1.0555 -2.3323 -2.2652 91HSD CA 5084 5.163 8.914 3.912 0.6197 0.5205 -0.4422 91HSD HA 5085 5.074 8.968 3.938 1.0829 0.1383 2.1682 91HSD CB 5086 5.226 8.952 3.771 0.2203 0.1475 0.1649 91HSD HB1 5087 5.312 8.884 3.759 -1.8967 -2.8840 0.9363 91HSD HB2 5088 5.240 9.062 3.762 -1.6554 0.2941 -1.7981 91HSD ND1 5089 4.997 8.960 3.649 -0.0092 -0.3244 -0.2898 91HSD HD1 5090 4.939 8.971 3.730 0.3439 0.3674 -0.1288 91HSD CG 5091 5.134 8.935 3.652 0.4617 -0.4522 0.2817 91HSD CE1 5092 4.957 8.951 3.523 -0.5059 -0.3578 0.3582 91HSD HE1 5093 4.857 8.967 3.484 -0.0221 0.7138 -0.4939 91HSD NE2 5094 5.057 8.932 3.438 0.2245 0.4921 -0.3404 91HSD CD2 5095 5.168 8.922 3.521 -0.0728 0.2668 -0.1070 91HSD HD2 5096 5.269 8.926 3.482 1.1130 1.9488 2.8071 91HSD C 5097 5.122 8.770 3.892 -0.1354 0.0997 -0.2325 91HSD O 5098 5.209 8.682 3.875 0.3622 -0.4708 0.7054 92ALA N 5099 4.987 8.738 3.904 0.1907 0.0540 0.4996 92ALA HN 5100 4.915 8.807 3.900 -0.8924 -1.0794 -1.2714 92ALA CA 5101 4.942 8.605 3.873 0.1408 0.2356 0.0134 92ALA HA 5102 5.030 8.552 3.839 -0.2317 -0.2983 -0.1256 92ALA CB 5103 4.887 8.530 3.999 0.6496 0.2391 -0.1377 92ALA HB1 5104 4.878 8.423 3.968 0.2267 -0.3995 2.0473 92ALA HB2 5105 4.785 8.570 4.019 1.4274 1.3810 1.7568 92ALA HB3 5106 4.958 8.528 4.084 -1.2661 1.0008 1.5475 92ALA C 5107 4.839 8.602 3.760 -0.4404 -0.8132 -0.4324 92ALA O 5108 4.769 8.699 3.740 -0.0083 -0.2376 0.1472 93ILE N 5109 4.838 8.494 3.681 -0.1397 0.0249 0.6954 93ILE HN 5110 4.909 8.427 3.701 0.2826 0.2487 -0.0161 93ILE CA 5111 4.743 8.485 3.574 -0.3672 0.4143 0.2540 93ILE HA 5112 4.663 8.558 3.568 -1.3916 -0.7550 -1.3196 93ILE CB 5113 4.804 8.488 3.429 -0.0042 -0.1056 0.3660 93ILE HB 5114 4.890 8.419 3.422 -1.0041 -1.2624 -1.3955 93ILE CG2 5115 4.709 8.445 3.315 0.6709 -0.3182 -0.7708 93ILE HG21 5116 4.616 8.506 3.310 0.5787 -0.3119 0.5532 93ILE HG22 5117 4.672 8.342 3.334 -2.4656 0.8510 0.1308 93ILE HG23 5118 4.758 8.438 3.216 0.8818 -0.3434 -0.6645 93ILE CG1 5119 4.877 8.622 3.408 0.1874 -0.7878 -0.1849 93ILE HG11 5120 4.954 8.641 3.486 0.0961 -1.7237 0.1527 93ILE HG12 5121 4.800 8.700 3.423 1.8198 0.7887 0.3511 93ILE CD 5122 4.939 8.637 3.267 0.2794 0.1571 0.5242 93ILE HD1 5123 4.986 8.737 3.258 0.9906 -0.2562 -0.5453 93ILE HD2 5124 4.860 8.634 3.190 -0.0779 0.1144 0.8866 93ILE HD3 5125 5.021 8.563 3.250 -0.8183 -0.9865 0.0673 93ILE C 5126 4.675 8.354 3.587 0.2968 -0.1605 0.5006 93ILE O 5127 4.740 8.253 3.579 -0.5862 0.3241 0.1307 94PRO N 5128 4.544 8.347 3.608 -0.6764 0.5178 -0.7299 94PRO CD 5129 4.467 8.445 3.681 0.5878 -0.2475 -0.4217 94PRO HD1 5130 4.414 8.512 3.610 -0.4322 -1.7453 -1.1154 94PRO HD2 5131 4.530 8.504 3.752 2.0000 -0.5060 -1.4092 94PRO CA 5132 4.465 8.229 3.583 0.3709 -0.3277 -0.4049 94PRO HA 5133 4.500 8.141 3.634 -0.4801 -0.4579 -0.0223 94PRO CB 5134 4.322 8.262 3.641 0.4527 -0.0668 -0.1791 94PRO HB1 5135 4.269 8.170 3.675 -0.5399 0.8589 0.8290 94PRO HB2 5136 4.266 8.296 3.551 3.4326 -1.4421 -2.7894 94PRO CG 5137 4.355 8.370 3.744 0.0826 -0.0265 0.3178 94PRO HG1 5138 4.272 8.440 3.769 0.8121 0.8728 0.2842 94PRO HG2 5139 4.384 8.313 3.834 2.4589 -1.6296 -1.3550 94PRO C 5140 4.460 8.202 3.438 -0.3463 0.4657 0.2458 94PRO O 5141 4.420 8.280 3.354 -0.6893 0.0457 0.2263 95LEU N 5142 4.508 8.084 3.395 0.1832 0.5609 1.0260 95LEU HN 5143 4.554 8.018 3.454 1.0650 0.0472 -0.2056 95LEU CA 5144 4.512 8.045 3.252 1.2369 -0.3848 0.3716 95LEU HA 5145 4.536 8.135 3.198 1.3309 0.7277 2.1671 95LEU CB 5146 4.626 7.941 3.230 -0.2955 -0.4742 0.2988 95LEU HB1 5147 4.640 7.919 3.122 0.3818 -0.6982 0.4272 95LEU HB2 5148 4.593 7.846 3.277 0.4557 -0.6571 0.4751 95LEU CG 5149 4.768 7.987 3.281 0.1786 0.2758 -0.2019 95LEU HG 5150 4.764 8.017 3.388 1.0822 -3.5600 1.0796 95LEU CD1 5151 4.873 7.875 3.262 -0.2213 -0.2576 0.2328 95LEU HD11 5152 4.958 7.902 3.328 -1.1961 -0.8416 1.7912 95LEU HD12 5153 4.913 7.867 3.159 3.5961 1.6093 1.3733 95LEU HD13 5154 4.836 7.778 3.301 -0.3043 0.2092 1.3766 95LEU CD2 5155 4.816 8.107 3.203 -0.2723 -0.3295 0.9213 95LEU HD21 5156 4.855 8.078 3.103 0.3872 1.8495 0.4931 95LEU HD22 5157 4.906 8.160 3.240 -0.9680 2.3498 -0.9097 95LEU HD23 5158 4.739 8.186 3.186 -0.5323 -1.0184 -1.5635 95LEU C 5159 4.382 7.987 3.200 -1.1894 -0.4054 -0.1009 95LEU O 5160 4.304 7.925 3.278 0.3141 -0.1987 0.7185 96ARG N 5161 4.359 8.018 3.074 -0.5146 -0.2839 0.2515 96ARG HN 5162 4.415 8.069 3.009 -0.8040 -1.5581 -1.0454 96ARG CA 5163 4.233 7.992 3.002 0.2571 0.6794 -0.4979 96ARG HA 5164 4.151 8.026 3.063 0.0422 -3.2748 1.7164 96ARG CB 5165 4.217 8.045 2.856 0.1020 0.2945 -0.3374 96ARG HB1 5166 4.139 7.983 2.808 0.1314 -0.5783 0.7203 96ARG HB2 5167 4.312 8.014 2.807 1.3313 2.4811 0.5002 96ARG CG 5168 4.179 8.191 2.839 0.0911 -0.5264 -0.2435 96ARG HG1 5169 4.170 8.217 2.732 -0.3664 -2.6345 -0.7680 96ARG HG2 5170 4.259 8.245 2.894 0.2529 -1.2860 0.2874 96ARG CD 5171 4.051 8.244 2.903 -0.3419 0.3076 0.5006 96ARG HD1 5172 4.045 8.354 2.895 -2.7120 0.1936 0.0369 96ARG HD2 5173 4.043 8.220 3.012 0.7664 -1.3368 0.2605 96ARG NE 5174 3.934 8.163 2.840 0.2377 -0.0128 -0.6075 96ARG HE 5175 3.969 8.094 2.776 -2.1491 -2.1404 0.2700 96ARG CZ 5176 3.822 8.216 2.805 0.3934 0.7882 -0.1857 96ARG NH1 5177 3.766 8.322 2.867 0.6167 -0.0969 -0.7228 96ARG HH11 5178 3.816 8.370 2.939 2.1246 -1.3010 -0.9099 96ARG HH12 5179 3.673 8.355 2.854 0.5456 -0.2710 -0.6446 96ARG NH2 5180 3.749 8.150 2.717 0.3623 0.0497 -0.1200 96ARG HH21 5181 3.792 8.067 2.683 0.2882 0.6522 -1.7971 96ARG HH22 5182 3.653 8.172 2.698 0.7201 0.7150 -1.2871 96ARG C 5183 4.206 7.842 3.001 -0.0699 0.0491 0.6792 96ARG O 5184 4.092 7.799 3.016 0.1065 -0.1039 -0.4997 97SER N 5185 4.309 7.756 2.987 -0.6934 0.0654 -0.1358 97SER HN 5186 4.394 7.801 2.962 -1.1517 0.6776 -0.6365 97SER CA 5187 4.325 7.608 2.991 0.3988 0.4752 -0.1121 97SER HA 5188 4.224 7.569 2.987 0.0892 1.1324 0.7196 97SER CB 5189 4.409 7.554 2.874 0.0040 0.0164 -0.3104 97SER HB1 5190 4.510 7.599 2.883 -0.6315 1.3638 0.3415 97SER HB2 5191 4.355 7.580 2.781 0.3416 3.3332 0.2900 97SER OG 5192 4.419 7.410 2.882 0.3800 -0.6379 0.2903 97SER HG1 5193 4.333 7.376 2.908 0.5445 0.9717 3.5001 97SER C 5194 4.387 7.570 3.120 0.1059 -0.3992 0.2405 97SER O 5195 4.489 7.633 3.160 0.2172 0.3463 -0.1394 98SER N 5196 4.329 7.476 3.194 -0.4253 -0.0310 -0.7265 98SER HN 5197 4.241 7.438 3.171 -0.0235 -1.9758 0.7038 98SER CA 5198 4.377 7.449 3.328 -0.0241 0.7775 -0.4569 98SER HA 5199 4.403 7.544 3.373 -0.7731 1.0178 -0.5024 98SER CB 5200 4.275 7.385 3.422 -0.3136 0.7815 -0.1053 98SER HB1 5201 4.327 7.357 3.516 -1.6581 0.5134 0.5712 98SER HB2 5202 4.235 7.299 3.363 0.5888 -0.3604 0.8991 98SER OG 5203 4.158 7.462 3.442 -0.4850 -0.3033 0.1226 98SER HG1 5204 4.104 7.458 3.363 0.5142 -0.9605 -0.5512 98SER C 5205 4.505 7.361 3.325 0.7919 0.2902 -0.1200 98SER O 5206 4.567 7.328 3.430 0.2446 -0.4076 0.5581 99TRP N 5207 4.555 7.331 3.201 0.0622 0.4223 0.1981 99TRP HN 5208 4.519 7.372 3.117 -2.0287 -0.0910 0.7793 99TRP CA 5209 4.660 7.243 3.183 -0.2235 0.5865 -0.0843 99TRP HA 5210 4.709 7.220 3.277 1.7921 1.5852 -0.8266 99TRP CB 5211 4.626 7.105 3.116 0.3333 -0.4310 0.3440 99TRP HB1 5212 4.705 7.028 3.128 -0.0452 -0.6848 1.3237 99TRP HB2 5213 4.608 7.122 3.008 -2.5601 1.1595 0.9636 99TRP CG 5214 4.502 7.046 3.168 0.3935 -0.9855 -0.1643 99TRP CD1 5215 4.374 7.045 3.126 0.2440 0.2618 0.0108 99TRP HD1 5216 4.338 7.111 3.048 0.2792 2.1782 1.5512 99TRP NE1 5217 4.301 6.978 3.221 0.2123 -0.2057 0.0872 99TRP HE1 5218 4.207 6.955 3.211 0.3045 -0.5383 -0.0306 99TRP CE2 5219 4.380 6.924 3.312 -0.0318 0.9513 0.8420 99TRP CD2 5220 4.510 6.962 3.281 -0.4528 0.8050 0.7178 99TRP CE3 5221 4.612 6.918 3.368 -0.1755 0.2162 0.3760 99TRP HE3 5222 4.714 6.944 3.346 -0.0908 0.3882 0.9487 99TRP CZ3 5223 4.579 6.853 3.488 0.1125 -0.4908 -0.6040 99TRP HZ3 5224 4.660 6.837 3.557 -0.9893 -2.1656 0.3641 99TRP CZ2 5225 4.346 6.848 3.422 -0.1317 -0.0123 -0.2322 99TRP HZ2 5226 4.246 6.809 3.440 -0.0649 0.5538 1.5657 99TRP CH2 5227 4.446 6.806 3.511 -0.9265 0.6390 -0.0616 99TRP HH2 5228 4.428 6.741 3.595 0.0590 -0.5045 -0.7055 99TRP C 5229 4.759 7.320 3.097 0.7849 -0.4714 0.4886 99TRP O 5230 4.731 7.409 3.013 0.1032 -0.0450 0.0277 100VAL N 5231 4.889 7.288 3.117 -0.1226 0.3963 -0.2202 100VAL HN 5232 4.924 7.213 3.173 0.3217 0.9959 0.3246 100VAL CA 5233 4.998 7.360 3.058 0.0684 0.1955 0.5735 100VAL HA 5234 4.969 7.429 2.981 1.8497 -0.6096 -0.9194 100VAL CB 5235 5.080 7.432 3.161 0.7611 0.2392 0.0869 100VAL HB 5236 5.118 7.356 3.232 -2.5063 -1.9354 -0.2750 100VAL CG1 5237 5.207 7.501 3.096 0.0309 0.0964 -0.9902 100VAL HG11 5238 5.270 7.425 3.046 -0.6330 -1.2134 0.0735 100VAL HG12 5239 5.252 7.574 3.166 -1.1320 0.1881 -0.3166 100VAL HG13 5240 5.154 7.554 3.014 0.4428 -2.0040 -2.6914 100VAL CG2 5241 4.985 7.529 3.247 -0.9092 0.3051 0.6780 100VAL HG21 5242 4.897 7.485 3.299 -0.7739 1.9170 2.3795 100VAL HG22 5243 4.934 7.601 3.180 -0.2566 0.4339 0.3078 100VAL HG23 5244 5.051 7.581 3.320 -1.4282 1.1711 0.5428 100VAL C 5245 5.080 7.256 2.984 -0.5340 0.8435 -0.1262 100VAL O 5246 5.142 7.171 3.043 -0.4702 -0.0823 -0.5334 101MET N 5247 5.086 7.265 2.847 -0.4616 0.2539 -0.3938 101MET HN 5248 5.024 7.329 2.802 -1.7345 -0.9862 -0.4625 101MET CA 5249 5.155 7.168 2.771 0.1280 -0.5060 -0.1455 101MET HA 5250 5.153 7.071 2.819 -2.6434 0.6913 2.5013 101MET CB 5251 5.092 7.174 2.632 0.0706 -0.2123 -0.2918 101MET HB1 5252 5.149 7.101 2.571 1.9774 1.9958 -1.2904 101MET HB2 5253 5.093 7.279 2.594 0.4753 -0.2910 -0.5034 101MET CG 5254 4.941 7.135 2.625 0.6735 -0.2441 -0.1688 101MET HG1 5255 4.915 7.165 2.521 -1.5698 -1.8028 -0.1499 101MET HG2 5256 4.891 7.202 2.698 2.2888 -1.1644 1.8814 101MET SD 5257 4.886 6.974 2.645 -0.4125 -0.0711 -0.2720 101MET CE 5258 4.878 6.927 2.820 -0.8335 0.2635 -0.8519 101MET HE1 5259 4.972 6.944 2.875 -1.2525 2.7693 -0.7822 101MET HE2 5260 4.837 6.824 2.832 -0.5024 0.3065 0.8644 101MET HE3 5261 4.807 6.997 2.870 0.9310 1.4835 0.0533 101MET C 5262 5.301 7.215 2.762 -0.4827 -0.2230 -0.1104 101MET O 5263 5.399 7.142 2.758 -0.1040 -0.4285 0.2243 102THR N 5264 5.318 7.358 2.765 -0.3424 -0.1502 -0.1172 102THR HN 5265 5.239 7.415 2.788 1.2079 1.2501 2.1414 102THR CA 5266 5.441 7.433 2.746 -0.3734 0.0972 -1.0053 102THR HA 5267 5.516 7.393 2.813 -2.0606 1.6129 1.9947 102THR CB 5268 5.500 7.435 2.605 0.0370 -0.6745 -0.0901 102THR HB 5269 5.518 7.329 2.578 1.0511 -0.3344 -0.8157 102THR OG1 5270 5.622 7.505 2.590 -0.0245 0.1946 0.0934 102THR HG1 5271 5.681 7.475 2.660 -0.1074 1.0988 0.5605 102THR CG2 5272 5.405 7.494 2.503 0.2363 0.0049 0.3000 102THR HG21 5273 5.311 7.434 2.496 1.7988 -2.4446 -1.5810 102THR HG22 5274 5.452 7.474 2.405 -1.3720 1.0787 -0.7464 102THR HG23 5275 5.389 7.602 2.522 -0.3333 -0.0635 0.2324 102THR C 5276 5.411 7.578 2.781 0.4242 0.0270 -0.0664 102THR O 5277 5.302 7.633 2.771 -0.2025 -0.6073 -0.4405 103CYS N 5278 5.517 7.650 2.817 -0.3168 -0.3314 -0.0774 103CYS HN 5279 5.603 7.603 2.834 0.9255 1.3689 -1.3387 103CYS CA 5280 5.513 7.794 2.854 -0.0713 -0.3188 0.1285 103CYS HA 5281 5.428 7.831 2.799 0.1424 -1.6610 -1.1735 103CYS CB 5282 5.477 7.804 3.005 0.4126 -0.1241 -0.5042 103CYS HB1 5283 5.558 7.751 3.059 -1.1215 -0.5979 1.4781 103CYS HB2 5284 5.388 7.740 3.020 1.5736 -1.5635 0.5023 103CYS SG 5285 5.458 7.980 3.065 0.3431 0.1473 -0.0285 103CYS HG1 5286 5.372 8.013 2.970 -2.6790 -3.4810 1.2155 103CYS C 5287 5.643 7.871 2.820 -0.2280 0.8029 0.3325 103CYS O 5288 5.754 7.821 2.833 0.2192 -0.4591 0.4376 104ALA N 5289 5.637 7.999 2.771 0.5677 -0.1677 0.3392 104ALA HN 5290 5.545 8.035 2.758 0.7784 0.1600 -0.2827 104ALA CA 5291 5.743 8.068 2.706 -0.1454 0.6302 -0.0166 104ALA HA 5292 5.832 8.018 2.742 0.3482 0.5286 -1.3386 104ALA CB 5293 5.727 8.070 2.554 -0.0703 0.0635 0.7668 104ALA HB1 5294 5.814 8.107 2.495 0.5809 -1.6585 0.5986 104ALA HB2 5295 5.638 8.126 2.519 -0.1403 0.3644 1.4249 104ALA HB3 5296 5.701 7.966 2.525 -1.3158 0.3563 0.8028 104ALA C 5297 5.750 8.212 2.746 -0.2033 -0.5229 0.3862 104ALA O 5298 5.655 8.275 2.785 -0.0443 -0.6666 0.2968 105TYR N 5299 5.869 8.268 2.744 0.1934 0.6964 -0.7419 105TYR HN 5300 5.948 8.212 2.719 -0.4676 -0.6467 0.0535 105TYR CA 5301 5.890 8.403 2.795 0.3223 -0.0604 1.0259 105TYR HA 5302 5.799 8.460 2.783 1.1210 1.0744 0.0602 105TYR CB 5303 5.939 8.395 2.942 0.0170 -0.1108 0.4844 105TYR HB1 5304 6.037 8.345 2.954 -0.6555 -1.3360 1.0886 105TYR HB2 5305 5.866 8.331 2.996 -1.1647 1.3145 0.6506 105TYR CG 5306 5.947 8.521 3.015 0.3794 0.1604 0.1743 105TYR CD1 5307 5.838 8.570 3.088 0.4647 0.3553 0.0630 105TYR HD1 5308 5.740 8.530 3.065 -0.1591 0.1780 2.7306 105TYR CE1 5309 5.856 8.684 3.173 -0.1345 0.2056 0.4348 105TYR HE1 5310 5.768 8.720 3.224 0.0855 0.4991 0.6043 105TYR CZ 5311 5.984 8.733 3.204 0.4190 -0.3037 -0.3105 105TYR OH 5312 5.996 8.832 3.304 -0.2348 0.3320 -0.0608 105TYR HH 5313 5.908 8.849 3.339 0.6613 2.1338 1.5121 105TYR CD2 5314 6.076 8.582 3.041 -0.1121 0.5443 -0.3603 105TYR HD2 5315 6.170 8.542 3.007 1.2197 1.3998 2.0807 105TYR CE2 5316 6.093 8.684 3.137 -0.3124 -0.1786 0.1830 105TYR HE2 5317 6.192 8.722 3.155 0.5996 -2.2909 -0.0909 105TYR C 5318 5.984 8.485 2.705 0.5839 -0.4045 0.4700 105TYR O 5319 6.083 8.438 2.643 0.0745 0.3486 0.0575 106ALA N 5320 5.934 8.610 2.681 -0.2190 0.1841 -0.2095 106ALA HN 5321 5.867 8.654 2.740 1.8865 0.2778 2.3164 106ALA CA 5322 5.990 8.701 2.577 0.4039 0.6738 0.0174 106ALA HA 5323 6.031 8.636 2.500 1.3691 -1.9352 2.5563 106ALA CB 5324 5.878 8.791 2.526 -0.0329 0.1987 0.1917 106ALA HB1 5325 5.920 8.875 2.467 2.3227 -0.4162 0.8824 106ALA HB2 5326 5.818 8.840 2.607 -1.3052 0.3793 -0.8293 106ALA HB3 5327 5.799 8.734 2.473 -0.2051 -1.7684 2.3715 106ALA C 5328 6.104 8.790 2.616 -0.4969 0.1485 -1.2763 106ALA O 5329 6.113 8.815 2.738 -0.6065 0.0006 -0.6197 107PRO N 5330 6.196 8.846 2.535 -0.6610 0.5289 -0.4481 107PRO CD 5331 6.203 8.821 2.384 0.4835 -0.7051 -0.6185 107PRO HD1 5332 6.160 8.913 2.340 2.3481 1.7721 2.2715 107PRO HD2 5333 6.152 8.728 2.350 -0.3200 -0.6497 0.3796 107PRO CA 5334 6.320 8.904 2.582 0.6601 0.3802 -0.1537 107PRO HA 5335 6.360 8.841 2.661 -0.1212 -2.4665 -1.8623 107PRO CB 5336 6.410 8.907 2.454 -0.0506 0.5830 -0.0443 107PRO HB1 5337 6.517 8.899 2.483 0.5070 1.4095 -1.7719 107PRO HB2 5338 6.389 8.996 2.392 -1.5135 -0.2878 -0.8638 107PRO CG 5339 6.355 8.798 2.363 0.2665 0.5068 -0.0352 107PRO HG1 5340 6.376 8.806 2.254 0.9893 -2.1607 -0.1707 107PRO HG2 5341 6.382 8.696 2.399 -0.9347 0.7810 1.7626 107PRO C 5342 6.310 9.039 2.635 0.4167 -0.1923 -0.2498 107PRO O 5343 6.417 9.096 2.675 -0.0577 0.4765 0.2485 108SER N 5344 6.191 9.102 2.649 0.0497 0.4672 1.0193 108SER HN 5345 6.116 9.073 2.590 1.0224 -2.3461 1.0239 108SER CA 5346 6.180 9.230 2.729 -0.3576 0.8755 -0.2885 108SER HA 5347 6.277 9.258 2.768 -0.5208 0.5389 0.3825 108SER CB 5348 6.116 9.344 2.651 0.2623 -0.2470 0.0763 108SER HB1 5349 6.119 9.430 2.722 1.7268 0.0728 -0.3470 108SER HB2 5350 6.007 9.326 2.636 0.3078 0.7896 -1.8733 108SER OG 5351 6.170 9.365 2.517 0.6751 0.1557 -0.5514 108SER HG1 5352 6.122 9.299 2.467 0.9833 -1.0474 0.6824 108SER C 5353 6.089 9.210 2.853 0.8587 0.1358 -0.2716 108SER O 5354 6.058 9.297 2.939 -0.2203 -0.0513 0.0786 109GLY N 5355 6.036 9.082 2.863 -0.1739 0.1457 -0.3584 109GLY HN 5356 6.063 9.010 2.800 0.3053 0.1123 -0.1222 109GLY CA 5357 5.972 9.032 2.981 0.3385 -0.0174 0.6538 109GLY HA1 5358 6.033 9.057 3.067 0.0904 1.7025 0.3782 109GLY HA2 5359 5.952 8.927 2.969 -1.9065 0.6542 -3.1229 109GLY C 5360 5.831 9.085 2.992 0.6425 0.0004 -0.3484 109GLY O 5361 5.782 9.099 3.103 0.8542 -0.2447 0.0437 110ASN N 5362 5.759 9.130 2.889 0.2084 0.9113 -0.0753 110ASN HN 5363 5.802 9.131 2.799 0.6650 2.0691 0.1380 110ASN CA 5364 5.627 9.188 2.889 -0.2934 -0.0225 0.5944 110ASN HA 5365 5.600 9.208 2.991 -1.2158 -1.6455 0.6948 110ASN CB 5366 5.614 9.315 2.798 -0.0571 -0.2313 0.3103 110ASN HB1 5367 5.513 9.361 2.802 0.0218 0.0441 -0.7332 110ASN HB2 5368 5.627 9.301 2.689 -2.0907 0.1239 -0.0253 110ASN CG 5369 5.715 9.417 2.848 0.6617 0.8615 0.8853 110ASN OD1 5370 5.751 9.419 2.966 0.2437 -0.0181 -0.7695 110ASN ND2 5371 5.772 9.497 2.755 -0.7114 0.0076 0.7912 110ASN HD21 5372 5.744 9.502 2.659 -3.0120 0.6514 1.4408 110ASN HD22 5373 5.823 9.576 2.790 0.1337 -0.6856 1.1630 110ASN C 5374 5.525 9.090 2.842 0.6099 0.1858 -0.8018 110ASN O 5375 5.404 9.122 2.846 -0.3613 0.2974 -0.2829 111TYR N 5376 5.566 8.972 2.797 0.4801 0.8061 0.1205 111TYR HN 5377 5.661 8.945 2.786 -0.1753 -1.1772 -1.3163 111TYR CA 5378 5.464 8.876 2.749 0.3707 -0.1752 0.0418 111TYR HA 5379 5.374 8.896 2.805 0.1341 -2.3620 0.5281 111TYR CB 5380 5.436 8.895 2.598 0.1828 -1.0241 0.0279 111TYR HB1 5381 5.368 8.816 2.560 -0.9467 0.5289 -1.3275 111TYR HB2 5382 5.526 8.881 2.535 1.7926 2.5403 1.2194 111TYR CG 5383 5.372 9.028 2.550 0.7999 0.1516 -0.2100 111TYR CD1 5384 5.235 9.053 2.561 -0.1280 -0.3176 -0.6914 111TYR HD1 5385 5.171 8.979 2.605 -1.7712 1.0791 -0.6241 111TYR CE1 5386 5.189 9.177 2.521 0.2261 0.3658 0.0963 111TYR HE1 5387 5.083 9.198 2.521 0.7781 3.6322 -0.1901 111TYR CZ 5388 5.277 9.276 2.473 1.3155 -0.4502 0.7789 111TYR OH 5389 5.218 9.396 2.424 0.5857 0.9698 -0.2533 111TYR HH 5390 5.286 9.448 2.381 1.2695 -0.1053 -0.5200 111TYR CD2 5391 5.465 9.117 2.490 0.0712 0.0388 0.2843 111TYR HD2 5392 5.569 9.089 2.487 0.2226 0.4060 1.7469 111TYR CE2 5393 5.416 9.245 2.461 -0.1403 -0.1725 1.3191 111TYR HE2 5394 5.476 9.323 2.416 -1.3377 0.2256 0.3357 111TYR C 5395 5.506 8.728 2.767 -0.0793 0.5300 -0.6755 111TYR O 5396 5.621 8.690 2.800 0.1827 -0.3114 0.2512 112VAL N 5397 5.407 8.645 2.760 0.0810 -0.1165 -0.4858 112VAL HN 5398 5.312 8.662 2.735 -0.0385 0.2286 0.1720 112VAL CA 5399 5.423 8.505 2.801 0.3944 -0.1912 0.3205 112VAL HA 5400 5.519 8.459 2.789 -0.2062 -1.5744 0.6431 112VAL CB 5401 5.380 8.472 2.945 0.6697 -0.5496 -0.1426 112VAL HB 5402 5.410 8.556 3.011 -1.8292 1.0617 -0.9236 112VAL CG1 5403 5.230 8.474 2.965 -0.7507 0.3690 0.2067 112VAL HG11 5404 5.217 8.467 3.075 -0.7874 0.5569 0.2140 112VAL HG12 5405 5.178 8.390 2.915 -1.9436 0.5338 1.1196 112VAL HG13 5406 5.187 8.570 2.930 0.2329 0.6241 -0.3593 112VAL CG2 5407 5.444 8.348 3.007 0.8279 -0.3240 0.2832 112VAL HG21 5408 5.435 8.350 3.117 1.5119 1.0731 0.3285 112VAL HG22 5409 5.553 8.342 2.987 0.8822 1.5314 -0.1033 112VAL HG23 5410 5.399 8.254 2.968 -1.4543 -0.1562 2.3421 112VAL C 5411 5.330 8.434 2.704 0.1543 0.0559 0.2425 112VAL O 5412 5.230 8.486 2.656 -0.0348 0.4424 -0.3840 113ALA N 5413 5.368 8.307 2.680 0.3781 0.0352 0.5063 113ALA HN 5414 5.452 8.267 2.715 0.8939 1.8275 1.4251 113ALA CA 5415 5.278 8.217 2.614 0.4272 -0.4406 0.5046 113ALA HA 5416 5.183 8.260 2.589 -0.7199 -2.9412 0.1856 113ALA CB 5417 5.337 8.164 2.487 -0.6500 0.0721 0.2601 113ALA HB1 5418 5.278 8.086 2.434 0.1331 0.8434 -1.8981 113ALA HB2 5419 5.440 8.125 2.503 -0.9357 -0.4981 0.7315 113ALA HB3 5420 5.346 8.243 2.410 0.5433 -0.7397 -0.4776 113ALA C 5421 5.261 8.088 2.691 0.5117 0.4507 0.3063 113ALA O 5422 5.349 8.040 2.760 -1.0879 -0.2641 -0.1138 114CYS N 5423 5.139 8.032 2.684 -0.2834 -0.1223 0.0276 114CYS HN 5424 5.075 8.083 2.627 0.2262 -0.8710 -1.2536 114CYS CA 5425 5.098 7.915 2.754 -0.7534 0.2897 0.0343 114CYS HA 5426 5.189 7.865 2.784 -1.1010 -2.1669 -2.5752 114CYS CB 5427 5.018 7.943 2.880 -0.3180 0.7198 0.2628 114CYS HB1 5428 4.996 7.849 2.934 2.1082 -0.4994 -0.7099 114CYS HB2 5429 4.923 7.995 2.854 -1.5759 -1.2192 0.8173 114CYS SG 5430 5.103 8.057 2.995 0.0165 -0.0598 -0.0448 114CYS HG1 5431 5.133 8.155 2.911 -0.2865 1.7514 1.8716 114CYS C 5432 5.025 7.824 2.663 -0.3854 -0.1426 -0.3200 114CYS O 5433 4.922 7.856 2.603 -0.3390 0.0202 -0.1213 115GLY N 5434 5.083 7.708 2.638 0.3629 -0.4488 1.2647 115GLY HN 5435 5.169 7.679 2.679 1.0113 1.2386 1.1478 115GLY CA 5436 5.020 7.607 2.547 0.1677 -0.4668 -0.3897 115GLY HA1 5437 5.097 7.533 2.529 0.3242 -0.3653 -0.1385 115GLY HA2 5438 4.966 7.649 2.463 -2.2247 -3.5322 -0.5810 115GLY C 5439 4.912 7.530 2.610 0.1131 0.5123 -0.2448 115GLY O 5440 4.935 7.457 2.707 -0.2305 -0.3263 0.3756 116GLY N 5441 4.787 7.551 2.566 -0.5630 0.6220 0.7165 116GLY HN 5442 4.775 7.607 2.484 0.3042 -0.8138 -0.4429 116GLY CA 5443 4.671 7.485 2.622 0.5553 -0.8662 -0.3713 116GLY HA1 5444 4.591 7.555 2.601 2.4192 2.2075 1.9582 116GLY HA2 5445 4.670 7.470 2.729 -3.3304 -2.0969 -0.4111 116GLY C 5446 4.638 7.352 2.564 0.8162 -0.5299 0.2366 116GLY O 5447 4.695 7.312 2.465 0.5583 0.3050 -0.5052 117LEU N 5448 4.548 7.279 2.630 0.0597 -0.2948 0.3512 117LEU HN 5449 4.511 7.311 2.717 1.5227 2.2741 0.1350 117LEU CA 5450 4.514 7.139 2.614 -0.9055 -0.2125 -0.0963 117LEU HA 5451 4.605 7.084 2.631 -1.1215 -0.1636 1.3872 117LEU CB 5452 4.431 7.095 2.731 -0.4497 -0.3575 0.1613 117LEU HB1 5453 4.358 7.176 2.752 0.4369 0.3382 0.6273 117LEU HB2 5454 4.496 7.104 2.821 0.9117 -2.1166 -0.5910 117LEU CG 5455 4.365 6.958 2.725 -0.0476 -0.9346 0.8062 117LEU HG 5456 4.334 6.934 2.621 1.5448 -0.6005 0.2146 117LEU CD1 5457 4.459 6.843 2.762 0.4599 -0.3737 -0.2376 117LEU HD11 5458 4.412 6.746 2.788 -0.0588 0.3130 1.4960 117LEU HD12 5459 4.515 6.870 2.855 -0.5012 -0.6880 0.4457 117LEU HD13 5460 4.539 6.819 2.689 0.9855 -1.9635 0.8123 117LEU CD2 5461 4.232 6.949 2.812 0.8252 -0.2287 -0.4291 117LEU HD21 5462 4.242 6.976 2.920 -2.3683 0.5822 -0.2294 117LEU HD22 5463 4.202 6.843 2.801 -1.2270 0.1813 0.5439 117LEU HD23 5464 4.155 7.015 2.767 1.7573 2.0761 1.1266 117LEU C 5465 4.461 7.105 2.474 0.8279 -1.1209 0.4183 117LEU O 5466 4.491 7.004 2.416 -0.0793 0.0601 0.3262 118ASP N 5467 4.381 7.199 2.415 -1.1995 -0.2353 0.0666 118ASP HN 5468 4.360 7.280 2.467 0.9700 0.7809 -0.5235 118ASP CA 5469 4.315 7.176 2.287 0.4491 0.4675 0.0587 118ASP HA 5470 4.294 7.071 2.273 -0.6802 0.6813 0.0743 118ASP CB 5471 4.180 7.256 2.290 -0.0256 -0.3750 0.1330 118ASP HB1 5472 4.132 7.264 2.190 0.3653 3.0601 0.0811 118ASP HB2 5473 4.201 7.360 2.322 -0.2439 -0.0179 -0.8395 118ASP CG 5474 4.083 7.190 2.382 -0.0518 -0.1202 0.2866 118ASP OD1 5475 4.110 7.072 2.424 -0.1290 0.5864 0.1217 118ASP OD2 5476 3.984 7.254 2.428 0.5209 0.5055 0.0581 118ASP C 5477 4.393 7.223 2.171 -0.2516 -0.3639 -0.2822 118ASP O 5478 4.340 7.236 2.060 -0.3858 -1.0789 -0.1525 119ASN N 5479 4.527 7.245 2.191 -0.3076 0.9290 -0.1282 119ASN HN 5480 4.561 7.213 2.279 -0.7827 -0.8573 -0.5721 119ASN CA 5481 4.627 7.279 2.089 -0.1828 -1.1127 -0.2439 119ASN HA 5482 4.726 7.264 2.131 -0.0698 1.7991 0.7467 119ASN CB 5483 4.610 7.201 1.957 0.0395 -0.3899 -0.0984 119ASN HB1 5484 4.692 7.203 1.882 -0.8479 2.8977 -1.1721 119ASN HB2 5485 4.518 7.240 1.908 -1.0116 -0.5577 1.6785 119ASN CG 5486 4.588 7.055 1.973 0.1443 -0.2514 -0.1902 119ASN OD1 5487 4.497 7.001 1.908 -0.3205 0.4502 -0.3355 119ASN ND2 5488 4.665 6.995 2.065 -0.6451 -0.3249 -0.1670 119ASN HD21 5489 4.644 6.902 2.092 -3.0610 -0.3675 -1.8932 119ASN HD22 5490 4.724 7.050 2.126 2.2349 -1.6989 -1.4977 119ASN C 5491 4.626 7.428 2.059 -0.2098 -0.1015 0.3042 119ASN O 5492 4.668 7.467 1.946 -0.0700 -0.7710 -0.1441 120ILE N 5493 4.586 7.517 2.152 -0.3413 0.6491 -0.5989 120ILE HN 5494 4.559 7.481 2.241 0.4859 0.5374 -0.3765 120ILE CA 5495 4.583 7.663 2.131 -0.3058 -0.7151 -0.1804 120ILE HA 5496 4.609 7.698 2.032 -0.2099 -1.7453 -0.5236 120ILE CB 5497 4.450 7.721 2.175 0.1138 0.4930 -0.6954 120ILE HB 5498 4.433 7.689 2.280 -0.4105 1.8354 -0.3508 120ILE CG2 5499 4.440 7.876 2.178 0.0379 0.0472 0.0467 120ILE HG21 5500 4.474 7.926 2.084 2.1838 0.4824 1.0033 120ILE HG22 5501 4.512 7.927 2.244 -0.0568 -0.7641 0.7922 120ILE HG23 5502 4.352 7.931 2.219 1.0584 0.4104 1.8286 120ILE CG1 5503 4.339 7.645 2.105 0.7965 0.2453 0.2642 120ILE HG11 5504 4.339 7.537 2.131 2.2793 -0.5472 -2.5982 120ILE HG12 5505 4.356 7.647 1.995 0.3888 1.7485 0.2076 120ILE CD 5506 4.205 7.709 2.133 0.9874 1.1164 -0.4626 120ILE HD1 5507 4.126 7.632 2.126 2.0139 0.2116 -4.5509 120ILE HD2 5508 4.174 7.788 2.061 0.3320 0.9298 -0.3919 120ILE HD3 5509 4.205 7.755 2.235 -2.4736 -0.5440 0.4301 120ILE C 5510 4.695 7.723 2.217 0.9577 0.2054 -0.1078 120ILE O 5511 4.720 7.690 2.331 -0.2232 -0.1090 -0.1552 121CYS N 5512 4.775 7.816 2.162 -0.0619 0.4952 0.1156 121CYS HN 5513 4.767 7.843 2.067 1.8220 0.1180 -0.1825 121CYS CA 5514 4.875 7.898 2.244 -0.2126 0.0033 0.8312 121CYS HA 5515 4.915 7.838 2.324 -0.6675 -2.0274 -0.3901 121CYS CB 5516 5.004 7.936 2.157 0.8180 -0.2270 -0.5272 121CYS HB1 5517 4.969 8.018 2.091 -0.4005 -1.5244 -1.5526 121CYS HB2 5518 5.015 7.838 2.106 0.2311 -0.7768 0.3793 121CYS SG 5519 5.149 7.972 2.258 0.3278 0.1569 0.0384 121CYS HG1 5520 5.165 7.856 2.320 0.7486 0.4427 0.4649 121CYS C 5521 4.803 8.025 2.285 -0.7182 -0.5926 -0.8933 121CYS O 5522 4.770 8.114 2.205 -0.6183 -0.0689 -0.0577 122SER N 5523 4.797 8.049 2.416 0.5231 -0.2484 -0.4843 122SER HN 5524 4.832 7.985 2.484 1.3473 2.2366 1.5714 122SER CA 5525 4.738 8.177 2.457 0.4780 0.3296 -0.0591 122SER HA 5526 4.686 8.224 2.376 1.5968 -0.2085 -1.1213 122SER CB 5527 4.637 8.165 2.574 -0.2852 0.1855 -0.1515 122SER HB1 5528 4.597 8.259 2.617 1.1427 1.1046 -0.7848 122SER HB2 5529 4.677 8.101 2.656 -1.9658 0.4772 0.9312 122SER OG 5530 4.520 8.105 2.528 0.0089 -0.6787 -0.2083 122SER HG1 5531 4.536 8.011 2.517 0.6644 -0.5567 -0.3259 122SER C 5532 4.846 8.265 2.504 -0.5108 -0.2745 -0.0354 122SER O 5533 4.924 8.237 2.590 0.0028 -0.2317 -0.2139 123ILE N 5534 4.850 8.385 2.441 0.3817 0.3261 0.0731 123ILE HN 5535 4.797 8.401 2.358 -1.7848 -1.5130 0.9867 123ILE CA 5536 4.956 8.480 2.463 0.6931 0.5846 -0.0201 123ILE HA 5537 5.044 8.440 2.510 1.7460 1.1761 -1.4234 123ILE CB 5538 4.998 8.546 2.338 0.1920 -0.0877 -0.2789 123ILE HB 5539 4.913 8.609 2.304 -0.4514 -0.7354 0.1212 123ILE CG2 5540 5.123 8.632 2.369 0.3917 0.7930 -0.2639 123ILE HG21 5541 5.146 8.688 2.276 -2.5319 1.8052 -0.4945 123ILE HG22 5542 5.207 8.574 2.413 1.3970 2.5276 0.2190 123ILE HG23 5543 5.106 8.713 2.443 -0.9034 0.7677 -0.5006 123ILE CG1 5544 5.028 8.446 2.224 0.2854 -0.2405 0.5724 123ILE HG11 5545 5.057 8.514 2.141 -1.3408 -0.8855 -0.5705 123ILE HG12 5546 4.937 8.395 2.186 0.7595 -0.2136 -0.6369 123ILE CD 5547 5.132 8.339 2.270 0.8082 -0.4302 -0.1046 123ILE HD1 5548 5.136 8.264 2.188 0.9789 1.7545 -2.2480 123ILE HD2 5549 5.106 8.293 2.367 -0.0277 -3.2951 -1.5644 123ILE HD3 5550 5.228 8.394 2.273 0.9036 -0.2871 -2.7520 123ILE C 5551 4.902 8.576 2.554 0.7397 0.8236 -0.4603 123ILE O 5552 4.795 8.629 2.535 0.5045 0.1317 -0.7923 124TYR N 5553 4.974 8.609 2.669 -0.0810 -0.1990 -0.0028 124TYR HN 5554 5.065 8.570 2.680 -0.1568 -0.3724 0.0214 124TYR CA 5555 4.928 8.702 2.770 0.9069 -0.4019 0.0021 124TYR HA 5556 4.846 8.760 2.729 2.3878 1.8054 0.0108 124TYR CB 5557 4.891 8.644 2.907 -0.2928 -0.2536 -0.0794 124TYR HB1 5558 4.835 8.711 2.976 0.4728 0.0032 0.2948 124TYR HB2 5559 4.986 8.619 2.958 -0.9558 -2.9516 -0.0419 124TYR CG 5560 4.801 8.524 2.906 -0.5935 -0.4468 -0.3086 124TYR CD1 5561 4.673 8.525 2.958 -0.4166 -0.6490 0.5383 124TYR HD1 5562 4.640 8.617 3.005 1.1945 0.4477 -0.3733 124TYR CE1 5563 4.594 8.407 2.967 0.6296 -0.4889 0.2052 124TYR HE1 5564 4.493 8.418 3.003 1.1186 -3.8416 3.1560 124TYR CZ 5565 4.644 8.279 2.941 0.0652 0.1904 0.1766 124TYR OH 5566 4.565 8.164 2.933 -0.8294 -0.0939 0.3926 124TYR HH 5567 4.624 8.095 2.901 -1.6210 0.2479 -2.0759 124TYR CD2 5568 4.848 8.394 2.867 -0.3371 -0.7996 -0.2557 124TYR HD2 5569 4.948 8.398 2.827 -0.2955 0.7744 -0.0412 124TYR CE2 5570 4.773 8.282 2.890 -0.3535 0.2278 -0.1011 124TYR HE2 5571 4.814 8.187 2.858 -0.4725 -0.8202 2.6355 124TYR C 5572 5.019 8.819 2.789 0.0866 0.1700 -0.3104 124TYR O 5573 5.141 8.796 2.774 -0.1710 -0.3254 0.2847 125ASN N 5574 4.964 8.936 2.826 0.4191 0.2725 -1.0309 125ASN HN 5575 4.865 8.945 2.840 0.4676 -1.5332 1.0434 125ASN CA 5576 5.041 9.054 2.847 0.1020 0.4915 -0.3007 125ASN HA 5577 5.141 9.040 2.807 -0.5543 -3.5728 -0.9011 125ASN CB 5578 4.978 9.185 2.798 -1.2375 -0.4851 0.2712 125ASN HB1 5579 4.877 9.192 2.845 -0.9520 -0.0147 0.8217 125ASN HB2 5580 4.954 9.187 2.689 1.0620 2.1590 -0.2989 125ASN CG 5581 5.045 9.322 2.827 0.8674 -0.4421 0.8515 125ASN OD1 5582 4.974 9.405 2.878 0.1446 -0.1982 0.3467 125ASN ND2 5583 5.173 9.337 2.798 0.1651 -0.7874 0.1061 125ASN HD21 5584 5.212 9.429 2.789 -0.6288 -0.2798 1.5727 125ASN HD22 5585 5.228 9.258 2.773 1.4438 -0.6617 2.2103 125ASN C 5586 5.066 9.065 3.000 0.0618 -0.1914 0.5449 125ASN O 5587 4.971 9.072 3.076 -0.0913 -0.1001 -0.1277 126LEU N 5588 5.189 9.081 3.045 -0.3982 0.0663 -0.2123 126LEU HN 5589 5.261 9.087 2.975 -0.5600 -1.2619 -0.5210 126LEU CA 5590 5.237 9.070 3.190 0.1124 0.1376 0.0506 126LEU HA 5591 5.175 8.995 3.237 -0.4378 -2.2528 -4.0036 126LEU CB 5592 5.388 9.016 3.201 -0.5720 -0.2576 0.1519 126LEU HB1 5593 5.421 8.995 3.305 0.8779 -2.1446 -0.6258 126LEU HB2 5594 5.454 9.097 3.162 -0.4045 -0.8214 -0.7394 126LEU CG 5595 5.418 8.884 3.141 -0.1256 -0.0185 0.3278 126LEU HG 5596 5.401 8.896 3.032 0.7372 -1.1525 0.0470 126LEU CD1 5597 5.564 8.856 3.163 0.7159 0.5503 0.2771 126LEU HD11 5598 5.595 8.765 3.107 2.0447 1.9916 -1.4848 126LEU HD12 5599 5.591 8.840 3.269 -1.0491 2.1465 1.0298 126LEU HD13 5600 5.635 8.931 3.120 0.2441 1.0662 0.3934 126LEU CD2 5601 5.334 8.777 3.200 -0.0137 0.4517 -0.7252 126LEU HD21 5602 5.363 8.675 3.170 0.2972 0.2502 0.2149 126LEU HD22 5603 5.233 8.781 3.155 -0.1915 -1.2934 -0.5266 126LEU HD23 5604 5.326 8.792 3.310 2.2274 0.8688 -0.5615 126LEU C 5605 5.216 9.195 3.278 -0.6316 -0.1922 -0.7649 126LEU O 5606 5.289 9.214 3.377 -0.3815 -0.4007 -0.2103 127LYS N 5607 5.125 9.290 3.240 0.5718 -0.1318 -0.2598 127LYS HN 5608 5.062 9.267 3.166 -1.2947 -0.8148 1.4572 127LYS CA 5609 5.108 9.423 3.301 -0.7212 -0.2640 1.2409 127LYS HA 5610 5.181 9.430 3.380 2.4771 -1.1213 -1.4104 127LYS CB 5611 5.137 9.542 3.199 0.0840 -0.4449 -1.2084 127LYS HB1 5612 5.108 9.637 3.247 1.4587 -0.4477 -0.3314 127LYS HB2 5613 5.076 9.519 3.109 -0.3697 1.2547 -1.3585 127LYS CG 5614 5.277 9.543 3.140 -0.1936 -0.1144 0.3970 127LYS HG1 5615 5.285 9.641 3.089 0.6336 -0.4747 -0.1703 127LYS HG2 5616 5.286 9.470 3.057 0.5254 1.9542 -1.4186 127LYS CD 5617 5.390 9.530 3.242 -0.1829 -0.4363 -0.0479 127LYS HD1 5618 5.487 9.522 3.188 0.1064 2.5090 -0.0992 127LYS HD2 5619 5.370 9.436 3.298 -1.4471 0.4637 1.0710 127LYS CE 5620 5.398 9.644 3.348 0.2683 -0.5694 0.1379 127LYS HE1 5621 5.452 9.590 3.429 -1.5698 -3.8836 -0.7175 127LYS HE2 5622 5.299 9.685 3.376 -0.1116 -0.4673 -1.3011 127LYS NZ 5623 5.482 9.761 3.303 0.1459 -0.2067 0.4280 127LYS HZ1 5624 5.451 9.802 3.212 1.7736 1.1791 0.4467 127LYS HZ2 5625 5.578 9.724 3.293 -0.0821 -1.1492 1.5602 127LYS HZ3 5626 5.481 9.829 3.381 2.5007 -0.3377 0.6412 127LYS C 5627 4.960 9.425 3.338 -0.0917 -0.5473 0.1275 127LYS O 5628 4.869 9.439 3.257 0.1772 0.2524 0.2045 128THR N 5629 4.941 9.431 3.467 -0.4337 0.1944 -0.0793 128THR HN 5630 5.020 9.418 3.526 -1.8688 -0.3703 1.8125 128THR CA 5631 4.813 9.412 3.533 -0.8570 -0.4355 0.0796 128THR HA 5632 4.778 9.318 3.491 -0.0878 -1.1325 0.9602 128THR CB 5633 4.813 9.413 3.684 0.0883 0.7495 -0.0690 128THR HB 5634 4.716 9.407 3.737 -0.1913 0.2051 -0.6239 128THR OG1 5635 4.890 9.520 3.740 0.2502 0.3884 0.4718 128THR HG1 5636 4.830 9.592 3.718 0.7495 1.1256 1.4416 128THR CG2 5637 4.876 9.289 3.738 -0.5050 0.0334 -0.0646 128THR HG21 5638 4.818 9.204 3.694 1.6072 -0.7837 -1.4011 128THR HG22 5639 4.871 9.283 3.849 -0.3286 0.2086 -0.0477 128THR HG23 5640 4.980 9.277 3.702 -0.4243 1.7824 -0.5416 128THR C 5641 4.704 9.505 3.498 0.6618 -0.7452 0.1440 128THR O 5642 4.724 9.624 3.476 0.2690 -0.2815 0.1443 129ARG N 5643 4.576 9.452 3.489 0.3996 -0.3451 0.4913 129ARG HN 5644 4.561 9.354 3.503 0.4406 -0.3613 0.4190 129ARG CA 5645 4.451 9.527 3.487 -0.2833 0.0950 -0.3492 129ARG HA 5646 4.472 9.619 3.539 1.6407 -1.9665 2.9541 129ARG CB 5647 4.388 9.539 3.352 0.1456 -0.6461 0.3622 129ARG HB1 5648 4.286 9.583 3.358 -0.0392 -0.8874 -0.7366 129ARG HB2 5649 4.361 9.449 3.293 -0.9907 1.8192 -3.2366 129ARG CG 5650 4.470 9.628 3.248 0.2775 0.5444 -1.3174 129ARG HG1 5651 4.498 9.717 3.307 -0.7535 -0.3146 0.5502 129ARG HG2 5652 4.392 9.649 3.172 0.9916 -0.9340 -2.5250 129ARG CD 5653 4.581 9.560 3.163 -0.5074 -0.2371 -0.2254 129ARG HD1 5654 4.554 9.463 3.118 2.1214 -0.8029 -0.7664 129ARG HD2 5655 4.664 9.534 3.232 -0.9817 -2.4246 -0.4298 129ARG NE 5656 4.615 9.662 3.061 -0.2083 0.0533 0.2171 129ARG HE 5657 4.547 9.729 3.032 0.2230 0.1551 -0.6198 129ARG CZ 5658 4.733 9.676 3.007 0.3343 -0.5815 0.5767 129ARG NH1 5659 4.835 9.597 3.016 0.1085 -0.3905 -0.3481 129ARG HH11 5660 4.822 9.515 3.072 0.3085 -0.3052 -0.1758 129ARG HH12 5661 4.906 9.588 2.945 0.2574 0.1833 -0.2727 129ARG NH2 5662 4.747 9.775 2.920 -0.8809 0.8216 0.0962 129ARG HH21 5663 4.668 9.835 2.906 -2.1200 -0.4959 1.1199 129ARG HH22 5664 4.833 9.782 2.871 -0.2204 -2.2996 0.6146 129ARG C 5665 4.350 9.462 3.575 0.5174 -0.4494 0.6384 129ARG O 5666 4.366 9.355 3.630 -0.3117 -0.5449 -0.4240 130GLU N 5667 4.241 9.536 3.598 0.3456 0.5382 0.0979 130GLU HN 5668 4.238 9.620 3.544 0.0143 0.7889 0.4991 130GLU CA 5669 4.120 9.494 3.673 0.1019 -0.3528 0.1132 130GLU HA 5670 4.157 9.438 3.757 1.0499 -1.3332 -0.9121 130GLU CB 5671 4.046 9.622 3.728 -0.0942 0.0048 0.1660 130GLU HB1 5672 3.948 9.589 3.768 1.2219 -2.0573 1.8856 130GLU HB2 5673 4.028 9.687 3.640 3.2900 0.0813 -0.5890 130GLU CG 5674 4.139 9.698 3.826 0.4202 -0.3966 0.6151 130GLU HG1 5675 4.097 9.798 3.849 0.6817 0.1347 -1.0631 130GLU HG2 5676 4.231 9.718 3.767 1.0821 -3.6353 0.3205 130GLU CD 5677 4.164 9.619 3.952 -0.1588 -0.6277 -0.0725 130GLU OE1 5678 4.277 9.629 4.010 -0.4202 -0.5704 0.3116 130GLU OE2 5679 4.073 9.559 4.011 0.2213 -0.2257 -0.4908 130GLU C 5680 4.023 9.396 3.607 -0.2804 0.4223 0.5321 130GLU O 5681 4.028 9.372 3.484 -0.0770 -0.1437 -1.1066 131GLY N 5682 3.937 9.328 3.690 0.7502 -0.6633 -0.7246 131GLY HN 5683 3.939 9.345 3.788 -1.6196 0.3861 -0.7904 131GLY CA 5684 3.849 9.219 3.648 0.4767 -0.4555 -0.4213 131GLY HA1 5685 3.786 9.259 3.570 -0.0146 0.0314 0.2118 131GLY HA2 5686 3.789 9.195 3.734 1.1384 2.6128 1.0432 131GLY C 5687 3.928 9.099 3.601 -0.2019 0.1966 -0.4459 131GLY O 5688 4.047 9.075 3.634 0.3122 0.4226 -0.2495 132ASN N 5689 3.868 9.028 3.513 0.0210 0.5224 0.3513 132ASN HN 5690 3.776 9.050 3.482 -0.4995 -1.2543 0.4767 132ASN CA 5691 3.932 8.909 3.451 0.6079 0.4120 0.7158 132ASN HA 5692 3.976 8.853 3.532 -1.3819 -1.8676 0.3156 132ASN CB 5693 3.828 8.814 3.377 -0.2210 -0.2119 -1.0681 132ASN HB1 5694 3.887 8.731 3.333 3.8192 3.4355 -3.2513 132ASN HB2 5695 3.775 8.872 3.299 0.7974 1.4975 -0.5363 132ASN CG 5696 3.731 8.759 3.486 -0.4408 -0.1398 0.5525 132ASN OD1 5697 3.764 8.742 3.605 -1.0084 0.5043 0.5099 132ASN ND2 5698 3.614 8.717 3.430 -0.0845 -0.9528 0.3237 132ASN HD21 5699 3.538 8.702 3.494 -1.8327 0.6389 -1.2327 132ASN HD22 5700 3.593 8.735 3.334 1.8051 -0.5757 -0.0502 132ASN C 5701 4.053 8.943 3.366 0.0075 0.1868 -0.0911 132ASN O 5702 4.051 9.035 3.287 0.1861 -0.3003 -0.8559 133VAL N 5703 4.164 8.865 3.373 -0.0170 0.0439 -0.1580 133VAL HN 5704 4.167 8.785 3.433 -1.0287 -0.7706 -1.1640 133VAL CA 5705 4.286 8.887 3.287 0.1259 -0.1208 0.8703 133VAL HA 5706 4.304 8.993 3.301 -0.9244 0.1361 0.4236 133VAL CB 5707 4.397 8.803 3.337 0.8027 0.1599 0.7195 133VAL HB 5708 4.384 8.693 3.330 0.5172 0.2258 0.1733 133VAL CG1 5709 4.533 8.832 3.258 -0.3351 0.3922 0.5319 133VAL HG11 5710 4.539 8.775 3.163 0.4027 2.0721 -0.4762 133VAL HG12 5711 4.623 8.835 3.323 -2.1198 -3.0337 3.5434 133VAL HG13 5712 4.528 8.935 3.216 -0.8141 0.7815 1.5196 133VAL CG2 5713 4.411 8.855 3.483 -0.3776 0.4718 0.2971 133VAL HG21 5714 4.399 8.965 3.494 -0.4532 0.7685 -2.1803 133VAL HG22 5715 4.512 8.828 3.520 0.8119 2.6961 -1.0771 133VAL HG23 5716 4.324 8.812 3.537 -4.2041 5.7344 -0.8458 133VAL C 5717 4.274 8.878 3.132 -0.2232 0.4315 0.0913 133VAL O 5718 4.202 8.789 3.087 0.0336 0.7579 -0.2594 134ARG N 5719 4.339 8.968 3.053 -0.0629 0.0640 -0.5082 134ARG HN 5720 4.387 9.045 3.095 -0.2425 -1.6129 3.1957 134ARG CA 5721 4.315 8.967 2.910 0.3245 -0.4351 0.0501 134ARG HA 5722 4.208 8.967 2.892 0.5268 1.0891 -1.3202 134ARG CB 5723 4.344 9.105 2.844 0.7116 0.4956 -0.2346 134ARG HB1 5724 4.335 9.099 2.733 -1.4348 1.1035 -0.1267 134ARG HB2 5725 4.451 9.129 2.863 0.4813 1.6074 -0.2849 134ARG CG 5726 4.260 9.227 2.898 -0.9449 -0.2983 0.6302 134ARG HG1 5727 4.253 9.218 3.009 -0.9209 -0.4448 0.6204 134ARG HG2 5728 4.157 9.209 2.861 0.0931 -0.5057 -2.4732 134ARG CD 5729 4.299 9.378 2.866 -0.3087 -0.4785 -0.4862 134ARG HD1 5730 4.259 9.409 2.767 0.4496 -0.5444 -0.8129 134ARG HD2 5731 4.409 9.369 2.861 -0.1306 1.0101 0.1696 134ARG NE 5732 4.239 9.461 2.978 0.3973 0.7430 0.0798 134ARG HE 5733 4.176 9.412 3.040 -1.0518 1.3047 -0.8971 134ARG CZ 5734 4.222 9.592 2.960 -0.0366 -0.2913 -0.1336 134ARG NH1 5735 4.302 9.660 2.885 -0.2329 0.0037 0.6663 134ARG HH11 5736 4.364 9.615 2.821 -1.8047 -1.8140 0.3355 134ARG HH12 5737 4.341 9.749 2.910 0.4140 0.0049 -0.3002 134ARG NH2 5738 4.148 9.661 3.051 -0.8164 0.3978 -0.7981 134ARG HH21 5739 4.103 9.608 3.123 -1.0182 1.5223 -0.0756 134ARG HH22 5740 4.146 9.761 3.046 -1.4931 0.4094 -0.3457 134ARG C 5741 4.383 8.856 2.835 -0.5458 0.1410 -0.0212 134ARG O 5742 4.483 8.800 2.881 0.3280 -0.5115 -0.0083 135VAL N 5743 4.332 8.813 2.717 0.0587 0.3351 -0.3027 135VAL HN 5744 4.246 8.843 2.677 0.0395 -0.6369 -1.0327 135VAL CA 5745 4.403 8.727 2.621 -0.3882 0.3315 -0.2693 135VAL HA 5746 4.495 8.692 2.664 0.1002 2.5191 0.6212 135VAL CB 5747 4.324 8.612 2.561 -0.1224 0.2718 0.3080 135VAL HB 5748 4.238 8.660 2.508 0.5739 -0.0844 -1.2058 135VAL CG1 5749 4.406 8.524 2.472 -0.0959 -0.0613 -0.1425 135VAL HG11 5750 4.491 8.477 2.525 0.4040 -1.3407 -1.9638 135VAL HG12 5751 4.441 8.574 2.379 1.8991 -0.9689 0.0678 135VAL HG13 5752 4.335 8.443 2.442 0.4373 -1.4056 1.9601 135VAL CG2 5753 4.273 8.529 2.674 -0.0803 -0.2734 -0.0326 135VAL HG21 5754 4.218 8.438 2.639 -0.9883 0.6815 -1.1590 135VAL HG22 5755 4.198 8.578 2.739 -1.6034 -3.5518 0.9096 135VAL HG23 5756 4.360 8.504 2.738 0.0349 -1.6286 -0.6691 135VAL C 5757 4.452 8.815 2.508 -0.0788 -0.1600 -0.1081 135VAL O 5758 4.377 8.872 2.432 0.1083 0.1082 0.5633 136SER N 5759 4.587 8.830 2.500 0.6211 -0.1887 0.0864 136SER HN 5760 4.655 8.793 2.563 1.1755 0.4134 -0.1535 136SER CA 5761 4.646 8.919 2.400 -0.4421 0.4978 0.0376 136SER HA 5762 4.584 9.007 2.400 -0.0439 0.7808 0.0920 136SER CB 5763 4.794 8.950 2.445 0.6422 0.3488 0.2606 136SER HB1 5764 4.856 8.858 2.442 0.9588 0.5620 0.1921 136SER HB2 5765 4.779 8.980 2.551 1.6958 -0.2213 0.5875 136SER OG 5766 4.856 9.045 2.360 -0.5261 -0.2594 -0.5841 136SER HG1 5767 4.817 9.125 2.394 -0.0757 -0.7519 1.2005 136SER C 5768 4.641 8.859 2.264 0.0622 -0.2897 -0.0698 136SER O 5769 4.627 8.932 2.163 0.2014 0.3783 0.3042 137ARG N 5770 4.653 8.729 2.247 0.0013 0.8335 0.4047 137ARG HN 5771 4.666 8.659 2.317 2.0662 -1.2315 -1.8862 137ARG CA 5772 4.632 8.668 2.114 0.4044 0.1618 -0.6356 137ARG HA 5773 4.541 8.709 2.074 1.3631 1.2346 -1.8235 137ARG CB 5774 4.751 8.703 2.024 0.5617 -0.3641 0.3958 137ARG HB1 5775 4.848 8.686 2.076 0.0639 -1.1943 1.0712 137ARG HB2 5776 4.748 8.814 2.013 -0.0953 -0.4235 -0.0324 137ARG CG 5777 4.757 8.628 1.886 -0.1286 0.5829 0.2358 137ARG HG1 5778 4.756 8.519 1.910 -3.0749 0.8306 1.6305 137ARG HG2 5779 4.853 8.654 1.836 0.3912 0.1619 0.9933 137ARG CD 5780 4.628 8.643 1.797 0.5038 0.6381 0.4630 137ARG HD1 5781 4.531 8.638 1.850 -0.7137 -1.5241 -1.7381 137ARG HD2 5782 4.624 8.560 1.723 -1.6286 1.7789 -0.8088 137ARG NE 5783 4.645 8.770 1.721 0.0864 -0.5927 -0.4903 137ARG HE 5784 4.724 8.828 1.741 -1.5008 2.7014 -2.8068 137ARG CZ 5785 4.562 8.828 1.636 -0.1066 0.3985 0.2958 137ARG NH1 5786 4.455 8.769 1.596 0.2359 -1.0215 0.4203 137ARG HH11 5787 4.417 8.689 1.643 -2.1005 0.0304 0.4702 137ARG HH12 5788 4.404 8.800 1.515 -1.6118 0.2409 1.9612 137ARG NH2 5789 4.598 8.936 1.585 -0.1822 -0.2458 -0.4285 137ARG HH21 5790 4.534 8.988 1.528 -0.2199 1.3175 0.9669 137ARG HH22 5791 4.686 8.980 1.602 -0.1448 -0.8266 0.9830 137ARG C 5792 4.621 8.518 2.144 0.4417 -0.0933 0.0437 137ARG O 5793 4.682 8.463 2.233 0.2151 -0.0703 -0.3295 138GLU N 5794 4.542 8.442 2.062 -0.7496 -0.4447 -0.2349 138GLU HN 5795 4.494 8.474 1.981 1.1331 -1.6027 -1.9039 138GLU CA 5796 4.544 8.295 2.052 -0.0851 -0.5484 -0.1266 138GLU HA 5797 4.607 8.263 2.134 0.5609 -1.6394 -1.0067 138GLU CB 5798 4.397 8.249 2.074 -0.2880 0.7279 0.1061 138GLU HB1 5799 4.395 8.140 2.053 -0.0823 0.7421 0.0124 138GLU HB2 5800 4.342 8.306 1.996 -2.3837 0.3861 1.2516 138GLU CG 5801 4.333 8.267 2.215 0.0332 0.4972 0.8066 138GLU HG1 5802 4.343 8.371 2.251 -0.0206 0.5905 0.5498 138GLU HG2 5803 4.396 8.204 2.281 1.2394 -1.0230 -1.6461 138GLU CD 5804 4.189 8.220 2.228 0.9860 -0.1668 -0.4848 138GLU OE1 5805 4.138 8.119 2.171 0.9060 0.0162 -0.3852 138GLU OE2 5806 4.111 8.297 2.288 -0.0756 -0.1602 0.1733 138GLU C 5807 4.599 8.247 1.922 -0.2619 -0.1104 -0.5348 138GLU O 5808 4.552 8.280 1.813 -0.7223 0.0281 0.1082 139LEU N 5809 4.705 8.154 1.931 0.0649 0.3475 -0.3651 139LEU HN 5810 4.741 8.126 2.020 1.1349 2.6667 -0.0031 139LEU CA 5811 4.760 8.096 1.807 -0.0548 -0.0477 0.5739 139LEU HA 5812 4.733 8.156 1.721 -0.0613 -0.9217 -0.0506 139LEU CB 5813 4.917 8.083 1.810 0.1640 -0.5619 -0.0210 139LEU HB1 5814 4.950 8.059 1.707 -1.6569 1.2892 -1.1091 139LEU HB2 5815 4.934 7.996 1.877 0.5109 -2.6011 -2.6097 139LEU CG 5816 4.987 8.211 1.861 0.0560 0.2797 -0.4518 139LEU HG 5817 4.957 8.228 1.967 0.3069 -3.0881 0.2643 139LEU CD1 5818 5.136 8.200 1.859 0.0106 0.2082 0.1879 139LEU HD11 5819 5.174 8.146 1.949 -1.0684 0.5820 0.8871 139LEU HD12 5820 5.184 8.300 1.861 -1.6647 1.0401 0.7171 139LEU HD13 5821 5.168 8.138 1.772 -1.0328 -1.7554 1.1262 139LEU CD2 5822 4.947 8.336 1.783 -0.1046 0.3362 -0.2021 139LEU HD21 5823 4.837 8.344 1.775 0.0516 1.3343 -1.6105 139LEU HD22 5824 4.985 8.321 1.679 -0.1101 -3.2300 0.1729 139LEU HD23 5825 4.986 8.428 1.831 -0.7154 0.0787 0.8224 139LEU C 5826 4.701 7.964 1.783 -0.2025 0.3454 -0.8354 139LEU O 5827 4.729 7.872 1.861 0.0026 -0.2230 0.2807 140ALA N 5828 4.613 7.945 1.688 0.2779 -0.5819 -0.4296 140ALA HN 5829 4.580 8.021 1.632 0.1821 -1.2415 -1.2975 140ALA CA 5830 4.547 7.813 1.663 -0.4161 -0.0875 -0.8739 140ALA HA 5831 4.583 7.744 1.738 -1.9888 -0.6218 -0.5717 140ALA CB 5832 4.402 7.837 1.718 0.2857 0.6966 0.4621 140ALA HB1 5833 4.349 7.919 1.664 0.1180 0.7048 0.6368 140ALA HB2 5834 4.404 7.864 1.826 0.3957 1.1039 0.3597 140ALA HB3 5835 4.345 7.743 1.703 -1.1469 1.7592 -1.1835 140ALA C 5836 4.553 7.767 1.518 0.3870 -0.4883 -0.2842 140ALA O 5837 4.561 7.847 1.424 -0.2910 0.6638 0.1956 141GLY N 5838 4.547 7.636 1.499 0.0732 -0.3334 -0.0058 141GLY HN 5839 4.545 7.585 1.585 1.1060 -1.2780 -0.5240 141GLY CA 5840 4.568 7.573 1.368 0.2279 -0.6382 0.1614 141GLY HA1 5841 4.588 7.647 1.293 0.0959 -0.4990 0.2637 141GLY HA2 5842 4.485 7.505 1.355 1.1645 -1.9707 0.8295 141GLY C 5843 4.678 7.475 1.380 -0.1403 0.2074 -0.5215 141GLY O 5844 4.745 7.430 1.283 -0.6534 0.3777 -0.3696 142HSE N 5845 4.722 7.444 1.504 0.4046 0.0358 -0.8768 142HSE HN 5846 4.679 7.476 1.589 0.5897 -2.2402 0.1408 142HSE CA 5847 4.825 7.353 1.524 0.0987 -0.5112 0.0910 142HSE HA 5848 4.911 7.384 1.466 0.1058 3.2459 1.8621 142HSE CB 5849 4.869 7.360 1.663 0.0845 0.2400 0.1611 142HSE HB1 5850 4.945 7.281 1.685 3.2821 2.5320 -1.8482 142HSE HB2 5851 4.788 7.343 1.737 0.3855 1.6683 0.8418 142HSE ND1 5852 5.049 7.544 1.642 0.6651 -0.6894 -0.4780 142HSE CG 5853 4.925 7.499 1.696 0.1074 -0.0130 0.4241 142HSE CE1 5854 5.052 7.678 1.671 -0.4960 0.2959 1.1266 142HSE HE1 5855 5.141 7.740 1.660 0.9710 -1.6207 1.6590 142HSE NE2 5856 4.940 7.713 1.740 0.4534 0.0669 -0.4312 142HSE HE2 5857 4.930 7.804 1.782 2.3029 -0.9020 2.4030 142HSE CD2 5858 4.855 7.604 1.750 0.1225 -0.0223 -0.2161 142HSE HD2 5859 4.764 7.607 1.808 0.2248 0.1140 -0.0618 142HSE C 5860 4.784 7.208 1.476 0.8618 0.5771 0.1130 142HSE O 5861 4.668 7.165 1.496 0.3982 0.0643 0.1587 143THR N 5862 4.874 7.131 1.418 0.0935 -0.7665 1.1865 143THR HN 5863 4.961 7.171 1.388 -0.7090 0.0845 -0.1122 143THR CA 5864 4.864 6.988 1.387 -0.0654 -0.1804 0.0364 143THR HA 5865 4.768 6.981 1.337 -0.3572 -0.1305 0.5784 143THR CB 5866 4.976 6.943 1.292 -0.3430 0.1877 -0.5108 143THR HB 5867 4.980 6.835 1.268 -1.5985 -0.0306 0.1966 143THR OG1 5868 5.103 6.971 1.347 0.5469 0.1507 -0.3097 143THR HG1 5869 5.112 6.902 1.413 -2.7906 0.0120 0.1461 143THR CG2 5870 4.965 7.017 1.154 0.3475 0.2336 0.7604 143THR HG21 5871 4.873 6.976 1.107 0.0694 0.6495 0.9431 143THR HG22 5872 5.047 6.989 1.084 -0.5122 -0.0440 -0.1682 143THR HG23 5873 4.958 7.128 1.153 -0.3533 0.2305 -1.4972 143THR C 5874 4.845 6.886 1.506 0.3560 -0.5793 1.4653 143THR O 5875 4.777 6.781 1.499 -0.2559 0.2034 0.1256 144GLY N 5876 4.907 6.910 1.622 0.4910 0.2332 0.5024 144GLY HN 5877 4.967 6.990 1.625 -0.0023 0.5994 0.6587 144GLY CA 5878 4.911 6.822 1.735 0.3692 0.5064 -0.1589 144GLY HA1 5879 4.995 6.757 1.718 -0.8074 -0.8567 -0.9812 144GLY HA2 5880 4.814 6.779 1.755 0.2214 1.5127 1.4505 144GLY C 5881 4.931 6.900 1.862 -0.2229 -0.3221 -0.5820 144GLY O 5882 4.906 7.020 1.870 0.3505 -0.1958 -0.0446 145TYR N 5883 4.978 6.828 1.968 0.0444 0.2925 0.5923 145TYR HN 5884 4.991 6.731 1.950 -1.0129 0.4457 -1.2999 145TYR CA 5885 5.008 6.882 2.100 -0.0371 -0.4003 -0.0596 145TYR HA 5886 4.926 6.933 2.148 1.1658 1.4035 0.1750 145TYR CB 5887 5.059 6.758 2.191 -0.6076 -0.6493 0.1496 145TYR HB1 5888 5.088 6.678 2.119 0.8330 -1.2572 1.3454 145TYR HB2 5889 4.972 6.720 2.249 -0.9014 1.1370 0.9453 145TYR CG 5890 5.164 6.790 2.294 -0.2076 -0.2243 0.1963 145TYR CD1 5891 5.288 6.733 2.264 -0.6834 -0.4075 -0.0332 145TYR HD1 5892 5.300 6.693 2.165 0.1675 3.0029 -1.4446 145TYR CE1 5893 5.399 6.748 2.350 0.0055 -0.4511 0.4449 145TYR HE1 5894 5.495 6.705 2.326 0.8253 1.2479 0.5439 145TYR CZ 5895 5.380 6.802 2.478 -0.0879 0.0273 0.2322 145TYR OH 5896 5.496 6.813 2.564 0.4883 -0.3107 -0.2997 145TYR HH 5897 5.466 6.826 2.654 1.1044 0.6603 -0.2092 145TYR CD2 5898 5.141 6.839 2.423 0.1654 -0.3098 0.5968 145TYR HD2 5899 5.041 6.852 2.461 -0.1199 -0.4331 -0.1039 145TYR CE2 5900 5.250 6.851 2.516 0.1870 0.4293 0.1770 145TYR HE2 5901 5.238 6.883 2.618 -1.3210 -1.2818 0.5926 145TYR C 5902 5.112 6.992 2.084 0.1190 0.5093 0.4506 145TYR O 5903 5.208 6.980 2.009 0.1463 0.1531 0.2290 146LEU N 5904 5.103 7.101 2.156 -0.7904 -0.1104 -0.1496 146LEU HN 5905 5.021 7.116 2.211 -0.6427 1.3081 -0.2804 146LEU CA 5906 5.208 7.200 2.152 -0.0105 0.0308 -0.3230 146LEU HA 5907 5.243 7.211 2.050 1.8469 1.0321 0.3924 146LEU CB 5908 5.162 7.343 2.186 -0.0732 -0.2356 -0.6403 146LEU HB1 5909 5.236 7.423 2.163 1.9963 -1.1595 2.2042 146LEU HB2 5910 5.157 7.360 2.296 -0.7636 0.6231 -0.7929 146LEU CG 5911 5.021 7.382 2.135 -0.0737 0.0985 -0.2740 146LEU HG 5912 4.955 7.317 2.196 1.3158 0.9927 2.3822 146LEU CD1 5913 4.994 7.527 2.170 0.5205 0.0925 -0.1684 146LEU HD11 5914 4.978 7.549 2.278 -0.5092 2.2950 -0.6992 146LEU HD12 5915 4.910 7.568 2.111 -0.3580 -0.2821 0.7873 146LEU HD13 5916 5.082 7.589 2.142 -0.2536 1.3053 0.0220 146LEU CD2 5917 4.999 7.365 1.990 0.1815 -0.3026 0.3267 146LEU HD21 5918 5.000 7.255 1.970 -0.4305 -0.4832 1.2633 146LEU HD22 5919 5.076 7.419 1.930 -0.1761 0.0727 0.2012 146LEU HD23 5920 4.898 7.397 1.957 -0.0114 -1.4445 -0.2568 146LEU C 5921 5.325 7.167 2.244 -0.0814 -0.3206 0.2730 146LEU O 5922 5.321 7.191 2.363 -0.3773 -0.4444 0.4378 147SER N 5923 5.432 7.113 2.185 0.0059 -0.0066 -0.1053 147SER HN 5924 5.439 7.113 2.085 -1.6135 1.0968 -0.2678 147SER CA 5925 5.540 7.053 2.261 -0.0031 0.3644 1.0521 147SER HA 5926 5.496 7.000 2.344 -1.9613 -1.2052 -0.8634 147SER CB 5927 5.611 6.950 2.166 -0.8480 -0.7597 0.0387 147SER HB1 5928 5.529 6.877 2.152 -1.2319 -0.2658 -0.3175 147SER HB2 5929 5.700 6.901 2.210 -0.4470 0.6338 0.8336 147SER OG 5930 5.656 7.002 2.041 0.5241 -0.0642 0.6516 147SER HG1 5931 5.728 6.947 2.011 -1.3181 -1.3433 -1.7674 147SER C 5932 5.639 7.151 2.303 0.5578 -0.1927 -0.3191 147SER O 5933 5.710 7.139 2.398 0.1623 0.0373 -0.1243 148CYS N 5934 5.657 7.251 2.220 -0.4211 -0.0614 0.0651 148CYS HN 5935 5.621 7.263 2.127 -0.9935 2.3236 0.5237 148CYS CA 5936 5.746 7.352 2.264 0.1933 -1.0426 -0.5495 148CYS HA 5937 5.748 7.365 2.371 -3.8412 2.1360 -0.6546 148CYS CB 5938 5.892 7.310 2.228 1.0289 -0.6688 -0.0206 148CYS HB1 5939 5.889 7.292 2.118 1.3281 -0.0876 -0.1284 148CYS HB2 5940 5.915 7.211 2.272 -0.3271 -1.6352 -1.3971 148CYS SG 5941 6.027 7.433 2.257 -0.2223 0.0522 -0.0312 148CYS HG1 5942 6.096 7.388 2.361 0.0292 -0.6596 -0.5003 148CYS C 5943 5.702 7.474 2.199 -0.4620 -0.0745 0.5058 148CYS O 5944 5.684 7.485 2.081 0.5313 0.4771 0.5658 149CYS N 5945 5.704 7.574 2.278 0.2447 0.0207 -0.4993 149CYS HN 5946 5.713 7.557 2.376 -0.2126 -0.5248 -0.5414 149CYS CA 5947 5.687 7.711 2.225 -0.0751 0.0549 -0.4791 149CYS HA 5948 5.698 7.717 2.118 -0.7004 0.2333 -0.5373 149CYS CB 5949 5.548 7.782 2.273 -0.2920 -0.0951 -0.5766 149CYS HB1 5950 5.549 7.886 2.234 0.5958 -1.1808 -3.7254 149CYS HB2 5951 5.553 7.783 2.384 -0.2673 -1.0053 -0.5646 149CYS SG 5952 5.395 7.705 2.208 0.1918 -0.1711 -0.0130 149CYS HG1 5953 5.423 7.741 2.084 -1.1371 -1.4590 -0.7135 149CYS C 5954 5.799 7.790 2.291 -0.0861 -0.3208 0.0988 149CYS O 5955 5.819 7.786 2.412 0.3663 -0.0677 -0.6302 150ARG N 5956 5.873 7.870 2.206 0.1095 0.0835 0.0686 150ARG HN 5957 5.838 7.878 2.113 -0.6411 0.4346 0.3760 150ARG CA 5958 5.984 7.959 2.257 0.1273 0.0559 0.2892 150ARG HA 5959 5.957 7.984 2.359 -1.3848 1.6216 -0.4518 150ARG CB 5960 6.129 7.891 2.251 -0.0192 -0.5652 -0.0424 150ARG HB1 5961 6.207 7.968 2.270 1.1994 -2.1847 1.9132 150ARG HB2 5962 6.149 7.851 2.149 0.7184 -0.3762 0.0208 150ARG CG 5963 6.155 7.781 2.354 -0.2314 -0.4817 -0.2332 150ARG HG1 5964 6.256 7.748 2.321 -1.8348 -2.1549 -3.9155 150ARG HG2 5965 6.087 7.694 2.344 -1.7976 0.7028 -0.2425 150ARG CD 5966 6.174 7.825 2.504 -0.5115 0.4628 0.1698 150ARG HD1 5967 6.085 7.884 2.535 -0.5412 0.2809 0.4385 150ARG HD2 5968 6.262 7.890 2.522 -0.5313 0.4056 0.4769 150ARG NE 5969 6.192 7.706 2.589 0.4626 0.2768 0.0425 150ARG HE 5970 6.284 7.686 2.623 0.0564 2.2058 2.5662 150ARG CZ 5971 6.087 7.642 2.647 -0.1133 0.3968 0.3025 150ARG NH1 5972 5.959 7.664 2.614 -0.0371 0.7290 -0.2613 150ARG HH11 5973 5.935 7.710 2.529 -0.2257 0.2727 -0.4580 150ARG HH12 5974 5.894 7.614 2.671 0.3096 0.4411 -0.1138 150ARG NH2 5975 6.107 7.560 2.749 -0.0050 0.4686 0.3579 150ARG HH21 5976 6.201 7.546 2.780 0.0322 -2.7569 -0.8084 150ARG HH22 5977 6.025 7.533 2.801 -2.4613 0.9151 -2.9557 150ARG C 5978 5.990 8.089 2.183 -0.2126 0.5296 -1.1891 150ARG O 5979 5.995 8.089 2.062 0.1706 -0.4698 0.3670 151PHE N 5980 5.987 8.198 2.250 0.4432 -0.4430 0.2145 151PHE HN 5981 5.993 8.206 2.350 -3.8714 -2.2105 0.8638 151PHE CA 5982 5.999 8.335 2.190 -0.3566 0.3396 0.8227 151PHE HA 5983 5.933 8.333 2.104 -0.3170 1.0790 0.7706 151PHE CB 5984 5.956 8.443 2.286 0.7935 -0.2730 0.4746 151PHE HB1 5985 5.973 8.541 2.236 -1.0734 -1.0462 -1.8235 151PHE HB2 5986 5.997 8.437 2.389 1.0838 -0.4867 0.3488 151PHE CG 5987 5.805 8.456 2.304 -0.0310 0.3304 0.4152 151PHE CD1 5988 5.756 8.396 2.421 -0.4033 0.1315 0.1191 151PHE HD1 5989 5.820 8.327 2.474 0.9645 0.9483 -0.4278 151PHE CE1 5990 5.620 8.421 2.468 0.2313 -0.3584 0.0365 151PHE HE1 5991 5.582 8.362 2.551 3.2463 -0.9001 1.1658 151PHE CZ 5992 5.541 8.509 2.396 -0.1736 -0.2878 -0.6628 151PHE HZ 5993 5.439 8.523 2.430 -0.7304 -1.3789 -1.8111 151PHE CD2 5994 5.724 8.557 2.246 0.2593 0.4668 0.2320 151PHE HD2 5995 5.766 8.620 2.169 0.4185 0.5336 0.3722 151PHE CE2 5996 5.593 8.581 2.286 -0.8118 0.6308 -0.4457 151PHE HE2 5997 5.539 8.658 2.233 0.0763 -0.1689 -2.6456 151PHE C 5998 6.136 8.370 2.138 -0.3835 0.6860 -0.0039 151PHE O 5999 6.232 8.348 2.216 -0.1459 0.1562 0.6496 152LEU N 6000 6.144 8.427 2.016 -0.6973 -0.3963 -0.5484 152LEU HN 6001 6.059 8.452 1.971 -0.6195 1.0787 0.0794 152LEU CA 6002 6.267 8.446 1.939 -0.6669 -0.6481 0.4330 152LEU HA 6003 6.349 8.393 1.986 -0.8021 -0.9190 0.3677 152LEU CB 6004 6.261 8.395 1.798 -0.4104 0.4817 0.3480 152LEU HB1 6005 6.162 8.429 1.759 -0.3667 -1.1308 -1.3305 152LEU HB2 6006 6.247 8.284 1.796 -2.8361 0.7442 -0.9270 152LEU CG 6007 6.369 8.434 1.698 -0.5004 -0.3901 0.2347 152LEU HG 6008 6.377 8.545 1.685 0.8733 -0.4042 0.7634 152LEU CD1 6009 6.507 8.390 1.754 0.6475 -0.1138 -0.9595 152LEU HD11 6010 6.519 8.435 1.855 -1.8762 1.6352 -1.3425 152LEU HD12 6011 6.589 8.429 1.690 1.4952 -0.7626 -0.3056 152LEU HD13 6012 6.512 8.281 1.773 -1.3850 -0.2767 -1.1514 152LEU CD2 6013 6.363 8.365 1.562 -0.8075 -0.6444 -0.2539 152LEU HD21 6014 6.363 8.255 1.583 -1.2144 -0.6196 -0.1030 152LEU HD22 6015 6.452 8.397 1.504 -0.6391 3.6334 1.9683 152LEU HD23 6016 6.272 8.395 1.506 -0.3991 -0.0537 -0.6049 152LEU C 6017 6.291 8.597 1.957 -0.2405 -0.3131 0.2920 152LEU O 6018 6.403 8.640 1.968 -0.4294 0.0010 0.1115 153ASP N 6019 6.182 8.678 1.971 -0.6143 0.2046 0.0575 153ASP HN 6020 6.093 8.635 1.961 -0.5702 0.4275 -1.5194 153ASP CA 6021 6.191 8.821 1.996 -0.3324 -0.1529 1.0096 153ASP HA 6022 6.265 8.835 2.073 -1.2656 -2.6511 2.5020 153ASP CB 6023 6.223 8.908 1.863 -0.1280 -0.1562 0.3489 153ASP HB1 6024 6.153 8.869 1.787 1.5515 1.6893 -2.3119 153ASP HB2 6025 6.329 8.891 1.835 -0.1673 0.1182 0.0217 153ASP CG 6026 6.188 9.060 1.852 0.3805 1.0130 -0.6501 153ASP OD1 6027 6.209 9.129 1.956 -0.2224 -0.1784 1.1107 153ASP OD2 6028 6.155 9.102 1.736 0.6071 0.1204 -0.5191 153ASP C 6029 6.052 8.850 2.052 0.1176 0.8950 0.3804 153ASP O 6030 5.973 8.759 2.065 0.6065 0.1419 -0.3874 154ASP N 6031 6.018 8.971 2.085 -0.6867 -0.0112 -0.2755 154ASP HN 6032 6.084 9.044 2.065 -1.0744 0.2425 -0.6421 154ASP CA 6033 5.902 9.001 2.169 0.6845 0.0762 0.6588 154ASP HA 6034 5.910 8.940 2.258 -1.0933 -1.4398 -0.1373 154ASP CB 6035 5.894 9.151 2.201 0.4155 -0.1102 -0.2500 154ASP HB1 6036 5.801 9.173 2.259 0.0125 0.6425 -1.1592 154ASP HB2 6037 5.872 9.211 2.110 1.1790 -0.4383 -0.6574 154ASP CG 6038 6.005 9.197 2.294 -0.4124 -0.6266 0.1847 154ASP OD1 6039 6.028 9.144 2.406 -0.0064 -0.3357 -0.2268 154ASP OD2 6040 6.061 9.309 2.263 -0.9684 0.4214 -0.1839 154ASP C 6041 5.766 8.961 2.105 0.4395 0.2076 -0.7953 154ASP O 6042 5.678 8.907 2.176 0.5381 -0.2520 0.1650 155ASN N 6043 5.752 8.979 1.968 0.0897 -0.1599 -0.7989 155ASN HN 6044 5.833 9.002 1.914 -1.5408 4.0427 -1.7965 155ASN CA 6045 5.628 8.954 1.904 -0.2447 -0.1122 0.3072 155ASN HA 6046 5.554 8.942 1.982 0.7709 2.0365 1.7019 155ASN CB 6047 5.582 9.066 1.811 -0.2871 0.4348 -0.4318 155ASN HB1 6048 5.487 9.035 1.764 0.5401 -1.7129 -0.8053 155ASN HB2 6049 5.650 9.089 1.725 -0.0983 1.2844 -0.0737 155ASN CG 6050 5.555 9.195 1.886 -0.8480 0.0396 0.3064 155ASN OD1 6051 5.566 9.206 2.008 0.0683 0.4101 0.3082 155ASN ND2 6052 5.519 9.302 1.814 0.5761 0.3423 0.1752 155ASN HD21 6053 5.537 9.391 1.856 0.6681 0.2531 0.3229 155ASN HD22 6054 5.488 9.287 1.720 -1.8534 -0.1917 0.9959 155ASN C 6055 5.641 8.821 1.816 -0.1652 -0.1656 1.3972 155ASN O 6056 5.542 8.764 1.770 0.0616 -0.0295 0.2578 156GLN N 6057 5.760 8.769 1.804 -0.4651 -0.1341 0.3095 156GLN HN 6058 5.842 8.804 1.850 0.7066 -1.0689 -0.9793 156GLN CA 6059 5.799 8.662 1.717 0.4185 0.0904 0.1341 156GLN HA 6060 5.726 8.649 1.639 1.3279 0.9068 -0.8846 156GLN CB 6061 5.931 8.700 1.648 -0.5459 -0.2971 0.3287 156GLN HB1 6062 5.977 8.612 1.597 -0.0336 -0.0483 0.3504 156GLN HB2 6063 6.013 8.726 1.718 0.7994 -0.2014 -1.2125 156GLN CG 6064 5.917 8.806 1.531 0.7853 -0.2979 -0.7439 156GLN HG1 6065 5.992 8.781 1.452 0.2293 -1.0920 -1.0252 156GLN HG2 6066 5.946 8.900 1.582 0.1882 -1.0204 0.9767 156GLN CD 6067 5.790 8.816 1.450 0.6312 -0.1866 0.5933 156GLN OE1 6068 5.773 8.747 1.350 0.0514 -0.1524 0.1050 156GLN NE2 6069 5.706 8.905 1.506 -0.1097 0.2849 0.2479 156GLN HE21 6070 5.612 8.912 1.474 0.2842 0.5497 -0.8964 156GLN HE22 6071 5.748 8.983 1.552 -2.8751 1.9323 0.1946 156GLN C 6072 5.819 8.537 1.807 -0.3553 0.5476 -0.0011 156GLN O 6073 5.906 8.535 1.890 -0.6298 0.5268 -0.4280 157ILE N 6074 5.734 8.429 1.788 -0.8144 0.1178 -0.1315 157ILE HN 6075 5.659 8.428 1.723 -0.7966 -2.2609 -0.2239 157ILE CA 6076 5.746 8.315 1.875 -0.1483 0.4403 -0.9105 157ILE HA 6077 5.835 8.325 1.934 -1.1524 -0.7025 0.9065 157ILE CB 6078 5.633 8.314 1.976 -0.0725 -0.3182 0.6622 157ILE HB 6079 5.644 8.406 2.037 -3.4536 1.2155 -0.8224 157ILE CG2 6080 5.491 8.311 1.915 -0.1525 0.7042 -0.4430 157ILE HG21 6081 5.478 8.373 1.823 1.0231 0.2277 -0.9595 157ILE HG22 6082 5.415 8.337 1.990 -0.2439 -1.8463 0.4638 157ILE HG23 6083 5.472 8.203 1.894 2.5221 -0.4822 2.4173 157ILE CG1 6084 5.656 8.197 2.082 -0.4548 0.7040 -0.6207 157ILE HG11 6085 5.758 8.228 2.113 -0.5851 2.5061 -1.8292 157ILE HG12 6086 5.670 8.097 2.035 -1.0357 0.2218 0.2092 157ILE CD 6087 5.545 8.183 2.190 -0.5974 0.1667 0.2513 157ILE HD1 6088 5.441 8.171 2.150 0.6606 -0.8930 -3.1051 157ILE HD2 6089 5.558 8.263 2.265 -1.0127 -1.2481 1.8917 157ILE HD3 6090 5.569 8.094 2.252 0.7836 0.4419 0.1319 157ILE C 6091 5.754 8.184 1.807 -0.3528 0.3437 -0.8401 157ILE O 6092 5.673 8.145 1.730 0.2873 -0.7099 0.2624 158VAL N 6093 5.861 8.108 1.827 0.1354 -0.0108 -0.3117 158VAL HN 6094 5.913 8.124 1.910 -2.0894 -0.0456 1.1637 158VAL CA 6095 5.875 7.976 1.774 0.6154 0.3236 0.3707 158VAL HA 6096 5.851 7.983 1.669 -1.0767 -2.0004 0.5230 158VAL CB 6097 6.025 7.928 1.766 0.0092 0.2972 0.2264 158VAL HB 6098 6.052 7.908 1.872 0.6797 1.2909 0.2540 158VAL CG1 6099 6.028 7.794 1.696 -0.5603 -0.7262 0.1282 158VAL HG11 6100 5.986 7.714 1.761 -2.7350 1.5630 1.7391 158VAL HG12 6101 6.126 7.750 1.669 -1.1861 -0.8081 -2.3290 158VAL HG13 6102 5.981 7.806 1.596 1.0708 3.8823 -0.3528 158VAL CG2 6103 6.109 8.024 1.698 0.0471 -0.4075 -0.3165 158VAL HG21 6104 6.218 8.000 1.697 0.3511 0.8569 -0.2111 158VAL HG22 6105 6.108 8.125 1.745 -2.0725 -0.8972 0.8038 158VAL HG23 6106 6.077 8.044 1.593 0.7954 -1.5453 -0.7784 158VAL C 6107 5.766 7.887 1.834 -0.0737 0.5614 0.4700 158VAL O 6108 5.751 7.893 1.955 0.5435 -0.0563 0.1115 159THR N 6109 5.698 7.798 1.759 -0.2396 0.0183 -0.0222 159THR HN 6110 5.729 7.780 1.666 1.6560 -1.3317 0.8047 159THR CA 6111 5.595 7.710 1.806 -1.0489 0.2416 0.3181 159THR HA 6112 5.616 7.677 1.907 0.9513 -0.4942 -0.2972 159THR CB 6113 5.451 7.767 1.805 -0.0730 -0.0018 -0.6484 159THR HB 6114 5.427 7.811 1.706 1.3841 0.4369 -0.8416 159THR OG1 6115 5.440 7.866 1.909 0.4828 0.5588 0.5424 159THR HG1 6116 5.508 7.932 1.891 -0.7518 1.9643 0.7689 159THR CG2 6117 5.344 7.662 1.831 0.2048 -0.4915 -0.5216 159THR HG21 6118 5.361 7.603 1.924 1.4348 0.0484 -0.3735 159THR HG22 6119 5.340 7.583 1.753 -0.1709 -1.7875 0.7550 159THR HG23 6120 5.245 7.708 1.848 0.4005 -0.0105 -0.6699 159THR C 6121 5.606 7.582 1.726 0.7600 0.6843 0.3911 159THR O 6122 5.594 7.585 1.603 0.1678 -0.3080 -0.1364 160SER N 6123 5.627 7.472 1.792 -0.2259 0.1544 0.0800 160SER HN 6124 5.643 7.496 1.887 -1.2687 0.3185 0.2285 160SER CA 6125 5.641 7.334 1.741 0.3600 0.1002 1.2653 160SER HA 6126 5.624 7.334 1.634 -0.2478 1.8318 1.3300 160SER CB 6127 5.784 7.287 1.777 0.6379 0.1897 -0.5691 160SER HB1 6128 5.818 7.196 1.722 -0.8762 -0.7878 0.0651 160SER HB2 6129 5.782 7.279 1.888 0.0154 2.3710 -0.3764 160SER OG 6130 5.875 7.387 1.748 -0.3062 -0.3385 -0.4118 160SER HG1 6131 5.868 7.449 1.820 0.0695 -1.0708 0.2701 160SER C 6132 5.532 7.257 1.803 0.1998 -0.4789 0.5997 160SER O 6133 5.506 7.274 1.924 0.4024 0.5989 0.0343 161SER N 6134 5.470 7.170 1.725 0.2816 -0.6076 0.2765 161SER HN 6135 5.484 7.159 1.627 -3.1111 -2.7688 -0.1551 161SER CA 6136 5.352 7.085 1.756 -0.3857 0.0792 -0.3868 161SER HA 6137 5.359 7.055 1.859 -1.9319 -1.4437 -0.6871 161SER CB 6138 5.217 7.157 1.736 1.1533 0.2111 0.1227 161SER HB1 6139 5.220 7.248 1.799 1.5894 -1.6863 3.0255 161SER HB2 6140 5.131 7.090 1.757 -0.8117 1.7927 -2.2706 161SER OG 6141 5.200 7.206 1.600 0.4165 -0.3653 -0.2131 161SER HG1 6142 5.254 7.285 1.593 1.5771 -1.0305 0.8180 161SER C 6143 5.352 6.951 1.680 1.0190 -0.4097 -0.4129 161SER O 6144 5.406 6.930 1.573 -0.5683 -0.5332 -0.0179 162GLY N 6145 5.290 6.851 1.754 0.3693 -0.5291 -0.5987 162GLY HN 6146 5.267 6.883 1.846 -0.4857 0.9380 -1.2776 162GLY CA 6147 5.262 6.717 1.721 -0.7683 -0.0203 0.9961 162GLY HA1 6148 5.178 6.683 1.780 -1.2031 -2.3615 -0.8414 162GLY HA2 6149 5.357 6.668 1.741 -0.9194 0.3090 2.7347 162GLY C 6150 5.223 6.689 1.579 -0.0639 -0.5427 0.0566 162GLY O 6151 5.155 6.769 1.513 0.2407 -0.2528 -0.5487 163ASP N 6152 5.278 6.577 1.527 0.7176 0.0287 -0.5162 163ASP HN 6153 5.342 6.532 1.589 1.2359 0.7554 -0.5158 163ASP CA 6154 5.270 6.535 1.385 -0.5576 1.0089 -0.3008 163ASP HA 6155 5.296 6.430 1.387 -1.1901 0.7750 -2.3602 163ASP CB 6156 5.127 6.547 1.319 0.4311 -0.0095 0.1146 163ASP HB1 6157 5.104 6.653 1.296 0.1095 -0.2367 -0.6637 163ASP HB2 6158 5.051 6.502 1.387 0.3426 -0.2474 -0.1378 163ASP CG 6159 5.118 6.465 1.196 0.4589 1.0183 0.3209 163ASP OD1 6160 5.173 6.346 1.188 -0.1369 -0.4231 -0.5297 163ASP OD2 6161 5.039 6.492 1.104 0.0541 0.3769 0.9486 163ASP C 6162 5.368 6.616 1.296 -0.4565 0.0675 -0.1118 163ASP O 6163 5.349 6.648 1.175 0.2775 0.6781 -0.6465 164THR N 6164 5.489 6.647 1.352 -0.6724 -0.5029 0.2425 164THR HN 6165 5.509 6.607 1.441 1.5134 -1.1342 -0.4748 164THR CA 6166 5.605 6.700 1.276 0.0947 0.8783 0.4305 164THR HA 6167 5.685 6.695 1.349 1.1836 1.0586 -0.7192 164THR CB 6168 5.664 6.604 1.162 0.4789 0.3019 -0.9405 164THR HB 6169 5.771 6.632 1.150 1.0645 0.4764 3.2748 164THR OG1 6170 5.596 6.600 1.046 -0.7713 0.5408 0.4896 164THR HG1 6171 5.505 6.610 1.075 -0.6688 1.9326 0.4011 164THR CG2 6172 5.662 6.461 1.219 0.2129 0.3792 -0.7633 164THR HG21 6173 5.553 6.437 1.224 0.2585 -0.0768 -1.6044 164THR HG22 6174 5.717 6.465 1.315 -1.8532 -1.1746 0.5631 164THR HG23 6175 5.712 6.383 1.158 -0.7190 -1.3365 0.5851 164THR C 6176 5.618 6.843 1.244 0.5814 -0.0702 -0.0611 164THR O 6177 5.702 6.886 1.171 0.6652 0.4474 0.0598 165THR N 6178 5.538 6.934 1.307 0.0729 -0.3779 -0.2931 165THR HN 6179 5.491 6.913 1.392 -0.9770 -1.2852 -1.0675 165THR CA 6180 5.530 7.074 1.266 -0.2756 0.2142 -0.3908 165THR HA 6181 5.541 7.087 1.159 -0.7614 -1.7581 -0.7052 165THR CB 6182 5.385 7.115 1.283 -0.4581 0.3705 -0.2780 165THR HB 6183 5.361 7.099 1.391 -0.9725 -0.5720 -0.5127 165THR OG1 6184 5.308 7.025 1.205 -0.0745 -0.8462 0.4785 165THR HG1 6185 5.230 7.015 1.260 -0.5215 1.5311 0.4122 165THR CG2 6186 5.355 7.260 1.236 -0.6256 0.6908 -0.4096 165THR HG21 6187 5.412 7.340 1.286 -0.2266 1.8448 -2.6165 165THR HG22 6188 5.244 7.267 1.240 -0.7378 -1.0244 1.3587 165THR HG23 6189 5.388 7.261 1.130 2.3991 0.3648 0.4461 165THR C 6190 5.620 7.155 1.349 -0.0208 -0.1325 0.8846 165THR O 6191 5.645 7.129 1.465 0.0518 -0.1394 -0.1280 166CYS N 6192 5.687 7.253 1.284 0.2633 -0.8897 -0.4577 166CYS HN 6193 5.670 7.270 1.187 -1.5301 -2.3855 -0.4613 166CYS CA 6194 5.770 7.360 1.345 -0.0986 -0.8359 -0.3317 166CYS HA 6195 5.731 7.374 1.445 -0.0359 4.0727 -0.7339 166CYS CB 6196 5.915 7.308 1.344 0.4005 -0.2985 -0.0638 166CYS HB1 6197 5.942 7.296 1.237 2.8464 1.9899 0.2023 166CYS HB2 6198 5.918 7.203 1.379 2.5458 -0.2231 0.1185 166CYS SG 6199 6.030 7.403 1.443 0.1495 0.2436 -0.3219 166CYS HG1 6200 6.011 7.333 1.554 -0.5158 1.1274 0.1333 166CYS C 6201 5.761 7.495 1.270 -0.1105 -0.6788 -0.0725 166CYS O 6202 5.776 7.508 1.149 0.1040 -0.5306 0.4747 167ALA N 6203 5.734 7.611 1.335 -0.1626 -0.6462 -0.0504 167ALA HN 6204 5.701 7.618 1.429 0.1905 3.7206 -0.0271 167ALA CA 6205 5.725 7.741 1.272 0.3088 0.4253 -0.4310 167ALA HA 6206 5.801 7.742 1.196 -0.9197 0.8756 -1.7079 167ALA CB 6207 5.585 7.746 1.210 0.2695 0.4272 -0.5602 167ALA HB1 6208 5.567 7.832 1.143 2.2978 0.6089 -0.9305 167ALA HB2 6209 5.515 7.728 1.295 -0.3157 -0.5392 -1.2282 167ALA HB3 6210 5.572 7.661 1.140 -2.3084 1.9474 -2.0657 167ALA C 6211 5.746 7.859 1.366 0.5834 0.1990 0.4356 167ALA O 6212 5.751 7.855 1.489 -0.4248 0.2681 0.5894 168LEU N 6213 5.765 7.974 1.299 -0.6894 -0.7763 -0.2563 168LEU HN 6214 5.758 7.984 1.200 -1.8934 -0.1911 -0.1258 168LEU CA 6215 5.765 8.100 1.378 0.3719 -0.0896 0.4688 168LEU HA 6216 5.786 8.083 1.483 -0.2850 -0.4297 0.5534 168LEU CB 6217 5.865 8.196 1.305 0.7559 0.3292 0.2771 168LEU HB1 6218 5.826 8.239 1.210 -0.2901 2.5030 1.6105 168LEU HB2 6219 5.952 8.127 1.297 0.9240 0.3619 1.6117 168LEU CG 6220 5.898 8.326 1.376 0.4069 0.1869 -0.1955 168LEU HG 6221 5.800 8.371 1.405 -0.4175 -2.5079 1.5238 168LEU CD1 6222 5.981 8.312 1.498 0.6049 -0.3974 -0.0398 168LEU HD11 6223 6.001 8.411 1.545 2.1032 -1.5431 1.9137 168LEU HD12 6224 6.087 8.295 1.470 1.5186 -0.5139 3.1063 168LEU HD13 6225 5.941 8.242 1.574 2.4983 -0.4391 0.9836 168LEU CD2 6226 5.977 8.425 1.289 -0.2036 -0.8384 -0.2636 168LEU HD21 6227 6.063 8.363 1.255 -0.3680 -1.1429 -0.1276 168LEU HD22 6228 6.015 8.514 1.343 0.4046 -0.4905 -1.2387 168LEU HD23 6229 5.922 8.458 1.198 0.5069 1.2007 -0.0158 168LEU C 6230 5.627 8.156 1.356 0.3156 -0.7329 -0.7550 168LEU O 6231 5.561 8.162 1.249 0.2282 -0.3020 0.1552 169TRP N 6232 5.573 8.211 1.464 0.4300 0.5276 -0.3225 169TRP HN 6233 5.625 8.212 1.549 1.7890 -2.6682 -1.0049 169TRP CA 6234 5.453 8.292 1.459 -0.3625 -0.4824 0.3775 169TRP HA 6235 5.414 8.299 1.359 -2.1914 -2.1200 0.9168 169TRP CB 6236 5.351 8.220 1.549 0.0990 0.5708 -0.1069 169TRP HB1 6237 5.272 8.297 1.567 -0.8584 -0.3984 -0.0811 169TRP HB2 6238 5.405 8.200 1.644 -0.2517 0.8933 0.1614 169TRP CG 6239 5.299 8.094 1.489 0.7806 -0.2547 -0.0963 169TRP CD1 6240 5.360 7.972 1.490 0.1103 0.0534 0.1571 169TRP HD1 6241 5.461 7.957 1.528 -0.6240 0.9104 2.6410 169TRP NE1 6242 5.274 7.874 1.445 -0.4964 0.5443 -0.1156 169TRP HE1 6243 5.288 7.777 1.445 2.0069 0.8428 0.5405 169TRP CE2 6244 5.154 7.923 1.433 0.0872 0.9946 0.5299 169TRP CD2 6245 5.161 8.061 1.447 0.1258 0.4991 -0.1621 169TRP CE3 6246 5.043 8.139 1.463 -0.2194 0.2253 0.2934 169TRP HE3 6247 5.049 8.241 1.499 -2.0645 0.9472 -1.2049 169TRP CZ3 6248 4.918 8.073 1.456 0.1578 1.0579 0.0184 169TRP HZ3 6249 4.827 8.130 1.467 -0.4413 -0.1982 2.0815 169TRP CZ2 6250 5.027 7.861 1.409 -0.6798 0.6449 -0.1548 169TRP HZ2 6251 5.017 7.754 1.404 1.8438 0.3325 0.6021 169TRP CH2 6252 4.911 7.936 1.426 -0.4627 0.4809 0.3237 169TRP HH2 6253 4.820 7.879 1.421 -1.0468 1.4968 -1.7224 169TRP C 6254 5.470 8.436 1.503 0.7683 0.3111 0.0645 169TRP O 6255 5.547 8.460 1.592 0.0589 -0.1460 -0.0806 170ASP N 6256 5.393 8.528 1.452 0.5247 0.0398 -0.0494 170ASP HN 6257 5.330 8.507 1.378 0.8340 -0.3848 -0.1950 170ASP CA 6258 5.389 8.669 1.491 0.1762 0.4235 0.2802 170ASP HA 6259 5.474 8.683 1.556 -0.9602 0.6558 1.7792 170ASP CB 6260 5.390 8.752 1.356 0.4293 0.3276 0.1738 170ASP HB1 6261 5.315 8.718 1.281 -1.5828 1.1579 1.7291 170ASP HB2 6262 5.492 8.736 1.314 -0.1618 -0.4346 -1.0085 170ASP CG 6263 5.358 8.893 1.382 -0.1891 0.6577 -0.4396 170ASP OD1 6264 5.249 8.947 1.359 -0.5370 -0.6398 -0.2687 170ASP OD2 6265 5.456 8.961 1.428 -0.4959 0.6030 -0.0193 170ASP C 6266 5.256 8.692 1.568 -0.1591 0.0141 -0.3567 170ASP O 6267 5.146 8.650 1.528 -0.4566 0.0204 0.3937 171ILE N 6268 5.255 8.761 1.687 -0.3892 0.1886 0.2145 171ILE HN 6269 5.339 8.798 1.726 -1.0794 0.5387 1.4122 171ILE CA 6270 5.135 8.768 1.771 -0.2200 0.5855 -0.1368 171ILE HA 6271 5.089 8.671 1.764 0.4341 0.0059 2.4740 171ILE CB 6272 5.173 8.766 1.921 -0.7551 0.0262 -0.1790 171ILE HB 6273 5.085 8.782 1.987 0.5868 1.9001 1.2595 171ILE CG2 6274 5.221 8.621 1.963 0.6854 -0.0429 -0.2673 171ILE HG21 6275 5.135 8.554 1.940 1.8747 -2.1077 0.9561 171ILE HG22 6276 5.250 8.610 2.069 0.4102 -0.4554 -0.2324 171ILE HG23 6277 5.303 8.587 1.897 0.2735 1.0379 -1.3833 171ILE CG1 6278 5.280 8.872 1.971 -0.4160 -0.7628 0.4503 171ILE HG11 6279 5.261 8.968 1.918 -0.4010 -1.3315 -0.6021 171ILE HG12 6280 5.382 8.840 1.943 0.2706 1.8105 -0.2559 171ILE CD 6281 5.281 8.902 2.125 0.0743 -0.2589 0.4714 171ILE HD1 6282 5.177 8.931 2.153 -1.4395 -2.1900 -2.5343 171ILE HD2 6283 5.347 8.989 2.143 -0.0570 -0.4394 1.9755 171ILE HD3 6284 5.307 8.807 2.177 -0.1730 -0.1111 0.8754 171ILE C 6285 5.031 8.882 1.731 -0.7072 1.4674 -0.8348 171ILE O 6286 4.910 8.866 1.748 -0.1278 -0.0574 -0.0710 172GLU N 6287 5.083 8.990 1.665 0.3661 0.2396 0.2694 172GLU HN 6288 5.178 8.995 1.634 -0.6579 1.2077 -3.1470 172GLU CA 6289 4.998 9.101 1.619 -1.1732 -0.4604 -0.0344 172GLU HA 6290 4.931 9.132 1.698 -1.8727 -0.8687 -0.4554 172GLU CB 6291 5.085 9.218 1.580 0.5812 -0.5821 0.7976 172GLU HB1 6292 5.009 9.298 1.581 -0.8205 -1.8740 1.5225 172GLU HB2 6293 5.135 9.203 1.481 1.9480 0.2132 1.3403 172GLU CG 6294 5.181 9.265 1.684 -0.7445 -0.3268 -0.2110 172GLU HG1 6295 5.265 9.197 1.710 -0.4712 1.1226 3.2040 172GLU HG2 6296 5.118 9.278 1.775 -0.3652 -3.5928 0.6592 172GLU CD 6297 5.238 9.400 1.649 0.0435 0.0717 -0.7626 172GLU OE1 6298 5.343 9.400 1.586 -0.2682 0.3214 0.1381 172GLU OE2 6299 5.180 9.506 1.695 0.1704 -0.6149 -0.1107 172GLU C 6300 4.914 9.054 1.499 -0.2612 0.0799 -0.5021 172GLU O 6301 4.799 9.096 1.486 -0.4475 0.5265 0.2644 173THR N 6302 4.970 8.967 1.412 0.4915 -0.0491 0.2281 173THR HN 6303 5.065 8.937 1.423 0.4884 0.3887 1.5084 173THR CA 6304 4.890 8.924 1.300 -0.1359 -0.8012 -0.8215 173THR HA 6305 4.820 8.994 1.257 2.1690 1.2058 -1.5393 173THR CB 6306 4.981 8.875 1.194 0.2089 -0.8158 0.2032 173THR HB 6307 5.037 8.785 1.225 1.3689 -0.2394 -0.1556 173THR OG1 6308 5.080 8.976 1.166 0.2330 -0.3282 0.0594 173THR HG1 6309 5.131 8.984 1.246 1.5511 -0.1944 -0.7724 173THR CG2 6310 4.907 8.847 1.063 -0.4694 0.8230 0.5058 173THR HG21 6311 4.863 8.940 1.019 -2.1851 -0.2169 -0.0870 173THR HG22 6312 4.824 8.773 1.064 -0.6171 0.9354 2.6401 173THR HG23 6313 4.981 8.813 0.988 1.0860 1.1887 1.8222 173THR C 6314 4.805 8.808 1.347 -0.3341 -0.4416 0.0007 173THR O 6315 4.695 8.782 1.311 0.1488 0.7889 0.2434 174GLY N 6316 4.854 8.721 1.437 0.2902 0.4500 -0.0642 174GLY HN 6317 4.947 8.732 1.472 -0.2585 -1.7855 2.3743 174GLY CA 6318 4.798 8.598 1.486 0.7035 0.0001 0.8377 174GLY HA1 6319 4.691 8.605 1.483 0.8014 1.6852 0.1383 174GLY HA2 6320 4.818 8.577 1.591 0.6413 -3.1831 0.3184 174GLY C 6321 4.843 8.476 1.403 0.3727 -0.5606 -0.4724 174GLY O 6322 4.783 8.367 1.414 -0.3136 0.2870 -0.5005 175GLN N 6323 4.945 8.488 1.322 -0.0498 -0.6754 -0.0389 175GLN HN 6324 5.008 8.565 1.320 -0.1011 -0.6120 0.4977 175GLN CA 6325 4.969 8.410 1.204 0.1644 0.7392 0.5636 175GLN HA 6326 4.927 8.311 1.212 -0.2327 0.8244 -0.4497 175GLN CB 6327 4.928 8.486 1.083 0.4532 0.4348 -0.2691 175GLN HB1 6328 4.939 8.423 0.993 2.3133 -1.2585 1.0516 175GLN HB2 6329 4.990 8.577 1.068 0.2657 0.8450 1.2114 175GLN CG 6330 4.776 8.517 1.068 0.0228 -0.0112 -0.3876 175GLN HG1 6331 4.752 8.565 0.971 -2.0425 0.7367 0.4374 175GLN HG2 6332 4.740 8.582 1.151 -0.5919 -1.7923 0.8155 175GLN CD 6333 4.685 8.392 1.064 0.1166 -0.5049 -1.0390 175GLN OE1 6334 4.662 8.324 0.963 -0.0983 -0.6595 0.2676 175GLN NE2 6335 4.622 8.367 1.174 0.3189 0.2022 0.0201 175GLN HE21 6336 4.553 8.295 1.173 1.1317 -0.6049 -0.4014 175GLN HE22 6337 4.653 8.425 1.249 0.6314 1.7020 -1.2111 175GLN C 6338 5.110 8.372 1.199 0.1005 0.0232 -0.1005 175GLN O 6339 5.197 8.426 1.263 -0.2276 -0.1058 -0.5120 176GLN N 6340 5.144 8.274 1.111 -0.4740 0.0734 0.5605 176GLN HN 6341 5.076 8.231 1.052 1.7853 -0.4129 -1.9129 176GLN CA 6342 5.280 8.228 1.095 0.2110 0.7719 -0.5604 176GLN HA 6343 5.327 8.210 1.191 -1.6753 -0.6332 0.1488 176GLN CB 6344 5.299 8.087 1.035 0.3848 -0.3149 -0.2225 176GLN HB1 6345 5.406 8.064 1.020 -0.1327 -1.6033 -2.1964 176GLN HB2 6346 5.255 8.088 0.933 0.6632 0.5978 -0.3458 176GLN CG 6347 5.229 7.975 1.122 0.2257 -0.5981 0.3032 176GLN HG1 6348 5.125 7.994 1.154 0.7751 -0.0697 1.8421 176GLN HG2 6349 5.291 7.972 1.214 -0.9147 1.4045 1.2023 176GLN CD 6350 5.233 7.840 1.047 -0.1577 -0.2160 0.1808 176GLN OE1 6351 5.293 7.837 0.941 -0.0608 0.2731 0.0548 176GLN NE2 6352 5.167 7.738 1.097 -0.3540 -0.3162 0.0583 176GLN HE21 6353 5.168 7.652 1.045 1.9494 0.1470 -0.7611 176GLN HE22 6354 5.133 7.741 1.191 1.1992 -3.2430 0.8245 176GLN C 6355 5.368 8.327 1.012 -0.2753 0.1632 0.1910 176GLN O 6356 5.314 8.393 0.926 0.5450 0.0301 0.3523 177THR N 6357 5.497 8.345 1.047 -0.4766 -0.3445 -0.4190 177THR HN 6358 5.536 8.308 1.131 -2.7956 -1.4606 0.2459 177THR CA 6359 5.591 8.427 0.981 -0.1669 -0.4128 0.4651 177THR HA 6360 5.543 8.485 0.903 -0.4390 -0.8614 0.2957 177THR CB 6361 5.653 8.533 1.069 1.1239 0.1589 -0.4327 177THR HB 6362 5.757 8.559 1.039 2.6389 -3.1764 1.4577 177THR OG1 6363 5.659 8.483 1.198 0.5317 -0.3455 -0.2098 177THR HG1 6364 5.681 8.558 1.254 -1.6030 -0.8710 1.4719 177THR CG2 6365 5.568 8.663 1.070 0.1970 0.0880 -0.0979 177THR HG21 6366 5.560 8.698 0.965 0.9160 -0.2582 -0.2725 177THR HG22 6367 5.624 8.737 1.132 -1.3011 0.1475 1.2463 177THR HG23 6368 5.464 8.643 1.104 -0.9690 3.4486 -1.2937 177THR C 6369 5.705 8.350 0.918 -0.1419 -0.2846 0.8385 177THR O 6370 5.805 8.406 0.872 -0.4292 -0.1336 0.6526 178THR N 6371 5.692 8.209 0.911 0.4466 -0.3342 -0.4130 178THR HN 6372 5.616 8.171 0.963 0.5759 -0.8069 -0.5647 178THR CA 6373 5.790 8.117 0.850 -0.1441 0.1302 -0.3991 178THR HA 6374 5.781 8.110 0.742 2.3431 -0.9984 -0.6192 178THR CB 6375 5.943 8.153 0.875 0.7659 0.2075 0.2596 178THR HB 6376 5.960 8.200 0.975 0.3634 -0.4424 0.6383 178THR OG1 6377 5.990 8.241 0.776 0.1626 -0.6478 0.4530 178THR HG1 6378 5.936 8.320 0.783 -0.5886 -1.0870 -0.2685 178THR CG2 6379 6.042 8.036 0.863 0.1172 -0.3253 -0.1604 178THR HG21 6380 6.148 8.065 0.878 0.2406 -0.4389 -0.8072 178THR HG22 6381 6.025 7.993 0.763 -0.8801 -2.2529 0.7951 178THR HG23 6382 6.016 7.955 0.934 -3.5365 -0.3859 -1.3657 178THR C 6383 5.766 7.983 0.907 0.4074 -0.3031 -0.2570 178THR O 6384 5.763 7.965 1.031 -0.1584 0.6043 0.6819 179THR N 6385 5.738 7.881 0.820 -0.1355 -0.1718 0.0049 179THR HN 6386 5.722 7.914 0.727 -0.4748 0.9646 0.4454 179THR CA 6387 5.730 7.744 0.867 -0.0250 0.1462 0.3130 179THR HA 6388 5.713 7.741 0.973 -0.4850 -0.3718 0.2296 179THR CB 6389 5.625 7.665 0.795 0.1384 0.1042 0.3864 179THR HB 6390 5.521 7.703 0.804 -1.3472 -3.8278 2.3180 179THR OG1 6391 5.618 7.538 0.864 0.2301 0.8251 0.1497 179THR HG1 6392 5.531 7.501 0.845 0.0319 0.9600 0.7603 179THR CG2 6393 5.658 7.637 0.644 0.6251 -0.1173 -0.4647 179THR HG21 6394 5.680 7.735 0.597 -1.0946 -0.0262 -1.1476 179THR HG22 6395 5.580 7.588 0.582 1.6685 0.9026 -2.6963 179THR HG23 6396 5.750 7.575 0.632 1.5944 1.5783 -2.3952 179THR C 6397 5.874 7.701 0.839 0.3283 -0.5349 -0.2951 179THR O 6398 5.940 7.750 0.752 -0.2176 0.3815 0.4043 180PHE N 6399 5.923 7.605 0.923 0.4925 -0.0985 0.0796 180PHE HN 6400 5.865 7.585 1.002 1.5528 2.2811 1.5532 180PHE CA 6401 6.045 7.526 0.919 0.2967 -0.0836 -0.1856 180PHE HA 6402 6.105 7.570 0.840 -0.4142 2.7581 0.7432 180PHE CB 6403 6.132 7.531 1.053 0.1282 -0.0343 0.6856 180PHE HB1 6404 6.227 7.477 1.035 -1.4030 -2.9601 0.7188 180PHE HB2 6405 6.075 7.486 1.137 -0.5836 -0.4926 -0.0285 180PHE CG 6406 6.175 7.673 1.091 0.1818 0.1457 0.2144 180PHE CD1 6407 6.287 7.735 1.041 -0.8486 0.0311 1.0725 180PHE HD1 6408 6.344 7.675 0.972 -0.5780 0.8269 0.5822 180PHE CE1 6409 6.323 7.868 1.077 -0.6645 0.1357 -0.3467 180PHE HE1 6410 6.415 7.912 1.043 -1.0989 0.1927 -1.5094 180PHE CZ 6411 6.240 7.934 1.161 -0.2635 -0.5709 -0.1692 180PHE HZ 6412 6.249 8.038 1.190 -0.6262 -0.6246 0.1371 180PHE CD2 6413 6.091 7.741 1.178 -0.2535 -0.8496 0.4648 180PHE HD2 6414 6.000 7.700 1.219 -0.4028 -0.2825 0.7137 180PHE CE2 6415 6.118 7.874 1.205 -0.2943 -0.0489 -0.1606 180PHE HE2 6416 6.070 7.932 1.282 2.2194 -0.2591 1.6895 180PHE C 6417 6.010 7.380 0.894 -0.3651 -0.7667 -0.3939 180PHE O 6418 5.956 7.316 0.985 -0.0902 -0.5611 -0.0350 181THR N 6419 6.034 7.322 0.772 -0.3373 -0.0112 -0.6737 181THR HN 6420 6.081 7.367 0.697 0.2642 -0.8455 -0.8126 181THR CA 6421 5.989 7.187 0.735 0.2368 -0.0619 0.3308 181THR HA 6422 5.935 7.143 0.818 -0.8976 0.6596 -0.0066 181THR CB 6423 5.892 7.181 0.612 0.3784 -0.0850 -0.9086 181THR HB 6424 5.844 7.081 0.605 0.7782 -0.6403 2.3794 181THR OG1 6425 5.956 7.219 0.495 -0.1767 -0.0800 -0.8302 181THR HG1 6426 5.904 7.190 0.419 -0.7222 -1.1917 -0.0686 181THR CG2 6427 5.779 7.285 0.622 0.2086 0.2611 -0.2654 181THR HG21 6428 5.741 7.307 0.520 -1.9127 2.6435 0.9203 181THR HG22 6429 5.822 7.382 0.657 1.0401 -0.1110 -0.2416 181THR HG23 6430 5.690 7.253 0.679 0.7122 0.9845 0.9654 181THR C 6431 6.103 7.099 0.704 -0.1357 -0.4088 -0.0283 181THR O 6432 6.216 7.143 0.672 0.0529 0.1362 0.3574 182GLY N 6433 6.075 6.967 0.716 0.2433 -0.6022 0.6452 182GLY HN 6434 5.980 6.939 0.728 -0.4348 -0.1814 -2.6639 182GLY CA 6435 6.187 6.870 0.722 -0.2934 0.3987 0.7108 182GLY HA1 6436 6.275 6.925 0.693 -1.3890 1.9189 0.1295 182GLY HA2 6437 6.167 6.799 0.642 -0.5592 0.3850 0.7876 182GLY C 6438 6.204 6.790 0.842 -0.7144 0.1564 0.1726 182GLY O 6439 6.302 6.716 0.851 0.7231 0.3536 0.8576 183HSE N 6440 6.112 6.799 0.944 -0.1114 -0.1860 0.5328 183HSE HN 6441 6.031 6.854 0.929 -0.4929 -0.5713 1.1401 183HSE CA 6442 6.119 6.718 1.060 0.5356 0.4376 -0.5324 183HSE HA 6443 6.224 6.707 1.083 0.5253 0.8546 -0.2764 183HSE CB 6444 6.055 6.789 1.179 -0.0887 0.1164 -0.3405 183HSE HB1 6445 6.067 6.717 1.262 -0.1404 -3.0784 -2.9240 183HSE HB2 6446 5.947 6.811 1.161 0.1580 3.8178 1.6896 183HSE ND1 6447 6.253 6.911 1.267 0.4268 0.5844 -0.3713 183HSE CG 6448 6.123 6.913 1.209 0.5829 -0.1311 0.1819 183HSE CE1 6449 6.267 7.031 1.320 0.5070 0.7390 0.2267 183HSE HE1 6450 6.352 7.055 1.384 1.4220 -1.9565 0.1588 183HSE NE2 6451 6.161 7.114 1.294 0.6940 0.2165 -0.1507 183HSE HE2 6452 6.144 7.204 1.334 -2.5685 0.3597 -1.5044 183HSE CD2 6453 6.071 7.041 1.216 -0.1442 -0.2462 -0.4089 183HSE HD2 6454 5.974 7.074 1.184 -0.6421 0.5913 1.7801 183HSE C 6455 6.065 6.583 1.051 0.4818 0.4026 -0.8546 183HSE O 6456 5.947 6.559 1.019 0.2836 0.3531 -0.0251 184THR N 6457 6.146 6.479 1.074 -0.9034 -0.1685 0.7377 184THR HN 6458 6.240 6.494 1.104 0.0125 -1.0920 -1.4432 184THR CA 6459 6.117 6.337 1.055 -0.1478 0.5026 -0.3512 184THR HA 6460 6.063 6.318 0.963 0.9693 -1.8285 -0.5737 184THR CB 6461 6.242 6.249 1.034 -0.0275 -0.3393 0.3934 184THR HB 6462 6.225 6.141 1.053 0.4862 -0.4852 0.0250 184THR OG1 6463 6.345 6.300 1.109 0.2060 0.1100 0.1441 184THR HG1 6464 6.336 6.259 1.195 -0.1547 1.9579 1.0473 184THR CG2 6465 6.280 6.257 0.890 -0.1429 0.1688 -0.1378 184THR HG21 6466 6.304 6.362 0.861 1.1743 -0.1737 -0.3116 184THR HG22 6467 6.204 6.216 0.819 0.3797 -0.5950 -0.2656 184THR HG23 6468 6.373 6.199 0.879 -0.4578 -0.0367 -2.1857 184THR C 6469 6.023 6.281 1.157 -0.6220 -0.3472 -0.2203 184THR O 6470 5.937 6.199 1.133 0.8251 0.3100 -0.1227 185GLY N 6471 6.051 6.329 1.279 -0.9721 -0.1699 -0.0177 185GLY HN 6472 6.131 6.388 1.285 -1.1028 0.2848 -1.9366 185GLY CA 6473 5.979 6.294 1.402 -0.1647 -0.0093 0.1521 185GLY HA1 6474 6.040 6.228 1.462 0.8223 1.8287 1.2798 185GLY HA2 6475 5.886 6.246 1.376 0.1978 -1.9835 2.1981 185GLY C 6476 5.948 6.427 1.472 0.3097 0.2139 0.5204 185GLY O 6477 6.009 6.532 1.452 0.0214 -0.7819 -0.9721 186ASP N 6478 5.854 6.415 1.568 -0.5200 -0.4384 0.0125 186ASP HN 6479 5.812 6.325 1.581 0.4389 -0.7432 1.1646 186ASP CA 6480 5.804 6.537 1.637 -0.2416 -0.1293 0.0021 186ASP HA 6481 5.765 6.597 1.556 1.0178 1.4009 0.4828 186ASP CB 6482 5.677 6.510 1.722 -1.1367 0.1495 0.0743 186ASP HB1 6483 5.648 6.608 1.765 -0.4682 0.9282 -1.1722 186ASP HB2 6484 5.685 6.441 1.808 -0.2505 -0.6023 -0.5887 186ASP CG 6485 5.558 6.455 1.640 0.5383 -0.7868 1.0695 186ASP OD1 6486 5.565 6.429 1.517 -0.4342 -0.6230 0.0496 186ASP OD2 6487 5.450 6.437 1.705 -0.1648 0.5515 -0.1818 186ASP C 6488 5.908 6.607 1.721 -0.3082 0.0100 -0.1603 186ASP O 6489 6.006 6.546 1.770 0.3885 0.3681 0.1451 187VAL N 6490 5.902 6.739 1.725 -0.2558 -0.7703 -0.5143 187VAL HN 6491 5.820 6.787 1.694 0.5360 0.1486 -1.2615 187VAL CA 6492 6.007 6.829 1.779 -0.0816 0.8063 0.0315 187VAL HA 6493 6.100 6.775 1.781 0.1104 1.1550 1.0061 187VAL CB 6494 6.026 6.966 1.714 -0.2291 -0.0890 0.3642 187VAL HB 6495 5.935 7.025 1.739 -0.4799 0.0917 -0.8768 187VAL CG1 6496 6.151 7.035 1.769 -0.5259 0.8486 0.3062 187VAL HG11 6497 6.148 7.141 1.734 -1.4268 0.0865 -2.1420 187VAL HG12 6498 6.240 6.990 1.721 -1.8007 0.8167 -2.1910 187VAL HG13 6499 6.153 7.029 1.880 -2.8488 -0.5902 0.3354 187VAL CG2 6500 6.043 6.950 1.565 0.2672 -0.2948 0.6157 187VAL HG21 6501 6.103 6.857 1.554 1.5578 0.5632 0.2339 187VAL HG22 6502 6.100 7.031 1.515 -0.2666 -1.0218 -1.2690 187VAL HG23 6503 5.954 6.941 1.499 0.8068 -0.2798 -0.1280 187VAL C 6504 5.970 6.839 1.927 0.0423 -0.5761 -0.5242 187VAL O 6505 5.858 6.861 1.967 0.2154 -0.0937 0.3490 188MET N 6506 6.068 6.816 2.011 0.4273 -0.0328 -0.5272 188MET HN 6507 6.160 6.790 1.983 -0.7574 -1.2300 -3.7577 188MET CA 6508 6.036 6.818 2.154 0.1622 0.1901 -0.3104 188MET HA 6509 5.937 6.857 2.171 0.4702 0.5170 0.7963 188MET CB 6510 6.060 6.670 2.209 0.5459 -0.1089 0.1870 188MET HB1 6511 6.049 6.682 2.319 -1.7296 -1.5558 0.1918 188MET HB2 6512 6.164 6.639 2.185 0.6761 1.4421 -1.5034 188MET CG 6513 5.961 6.567 2.142 0.1114 -0.3834 -0.4771 188MET HG1 6514 5.978 6.462 2.175 -4.2866 -1.4732 -0.9885 188MET HG2 6515 5.983 6.571 2.033 0.0282 1.8002 -0.4633 188MET SD 6516 5.777 6.590 2.169 0.4039 -0.4176 -0.0969 188MET CE 6517 5.750 6.428 2.091 -1.0374 -0.6552 -0.3398 188MET HE1 6518 5.813 6.347 2.134 -1.6211 -1.8531 -1.7035 188MET HE2 6519 5.788 6.432 1.987 0.6897 2.8040 0.2730 188MET HE3 6520 5.646 6.389 2.093 -1.0209 -0.6827 0.9047 188MET C 6521 6.123 6.916 2.234 -0.4311 0.2985 -0.1237 188MET O 6522 6.098 6.936 2.355 -0.3927 -0.2660 0.2498 189SER N 6523 6.224 6.983 2.183 0.0510 -0.0309 0.1099 189SER HN 6524 6.260 6.970 2.091 -2.6941 1.1066 -1.2713 189SER CA 6525 6.304 7.071 2.264 0.3549 -0.1157 -0.2601 189SER HA 6526 6.248 7.145 2.319 0.2280 -0.7916 0.5378 189SER CB 6527 6.431 7.007 2.339 -0.2511 -0.4681 -0.0426 189SER HB1 6528 6.388 6.958 2.429 -0.8480 0.2121 0.0607 189SER HB2 6529 6.512 7.076 2.372 -1.3922 1.0121 -0.1820 189SER OG 6530 6.487 6.899 2.261 0.3854 -0.2836 0.5491 189SER HG1 6531 6.426 6.826 2.274 2.0291 -1.4129 2.4396 189SER C 6532 6.372 7.154 2.162 -0.7642 0.1609 0.2376 189SER O 6533 6.376 7.128 2.044 0.5096 0.2554 0.2918 190LEU N 6534 6.418 7.274 2.211 -0.6572 -0.5075 0.3890 190LEU HN 6535 6.404 7.304 2.305 0.1957 0.9094 0.0859 190LEU CA 6536 6.465 7.383 2.125 0.4352 0.0353 0.0742 190LEU HA 6537 6.517 7.340 2.040 0.8841 1.3240 -0.3331 190LEU CB 6538 6.343 7.482 2.099 0.1413 0.2170 -0.3650 190LEU HB1 6539 6.331 7.540 2.193 0.7969 0.6586 -0.5513 190LEU HB2 6540 6.249 7.424 2.086 -0.2364 0.4802 0.9986 190LEU CG 6541 6.357 7.560 1.968 -0.7509 0.6602 0.6352 190LEU HG 6542 6.466 7.561 1.951 -0.8748 -0.5350 -0.4929 190LEU CD1 6543 6.298 7.477 1.847 -0.3112 0.1159 -0.2485 190LEU HD11 6544 6.188 7.468 1.859 -0.4746 -3.3426 -2.6946 190LEU HD12 6545 6.345 7.376 1.840 -1.3605 -0.4686 0.7571 190LEU HD13 6546 6.308 7.544 1.760 -0.2785 0.7616 0.2453 190LEU CD2 6547 6.304 7.701 1.964 0.1772 0.3524 -0.1434 190LEU HD21 6548 6.194 7.703 1.977 0.2733 -0.9736 1.0694 190LEU HD22 6549 6.340 7.751 1.872 4.4837 2.4279 2.3760 190LEU HD23 6550 6.355 7.758 2.045 0.0006 -1.0543 1.0088 190LEU C 6551 6.560 7.464 2.208 0.4731 -0.2146 0.1320 190LEU O 6552 6.551 7.466 2.327 -0.4793 -0.4064 -0.0729 191SER N 6553 6.649 7.548 2.147 -0.3093 -0.4484 0.2944 191SER HN 6554 6.684 7.541 2.054 2.5631 -2.0443 1.3378 191SER CA 6555 6.722 7.643 2.233 0.6139 -0.6394 0.1957 191SER HA 6556 6.657 7.689 2.306 1.4379 0.1905 0.4202 191SER CB 6557 6.839 7.574 2.314 0.2138 -0.3591 -0.5496 191SER HB1 6558 6.910 7.534 2.238 1.6947 0.7495 0.2172 191SER HB2 6559 6.791 7.491 2.370 2.5920 -1.1952 0.3558 191SER OG 6560 6.913 7.654 2.405 -0.4251 -0.2544 -0.0161 191SER HG1 6561 6.840 7.686 2.459 -1.6995 -1.4974 -0.9101 191SER C 6562 6.779 7.759 2.151 -0.3050 -0.4700 0.0775 191SER O 6563 6.790 7.745 2.029 0.1782 -0.0493 0.7477 192LEU N 6564 6.803 7.877 2.216 -0.2035 -0.2265 0.1156 192LEU HN 6565 6.797 7.862 2.314 -0.2037 -0.9183 0.0149 192LEU CA 6566 6.824 8.006 2.163 -0.2623 -0.6494 0.6178 192LEU HA 6567 6.800 8.006 2.057 -0.6044 -0.5519 0.6955 192LEU CB 6568 6.731 8.105 2.239 -1.1551 -0.0941 -0.0690 192LEU HB1 6569 6.739 8.208 2.198 2.1220 -0.1957 0.0145 192LEU HB2 6570 6.750 8.114 2.348 0.5141 1.0027 -0.4131 192LEU CG 6571 6.579 8.076 2.229 0.0869 -0.1859 0.1026 192LEU HG 6572 6.561 7.978 2.280 1.3029 -1.3139 -1.5566 192LEU CD1 6573 6.499 8.193 2.295 0.1782 0.0984 -0.4163 192LEU HD11 6574 6.507 8.180 2.405 -2.6629 -0.6173 -0.1997 192LEU HD12 6575 6.393 8.191 2.262 0.1745 1.4765 -0.5766 192LEU HD13 6576 6.544 8.288 2.258 2.2448 -1.0840 -1.0371 192LEU CD2 6577 6.539 8.075 2.081 -0.1034 -0.4567 -0.0880 192LEU HD21 6578 6.569 8.173 2.041 -0.5865 -0.2320 0.0895 192LEU HD22 6579 6.429 8.064 2.069 -0.3170 1.0289 0.3696 192LEU HD23 6580 6.597 7.993 2.033 1.8403 2.0878 -2.3778 192LEU C 6581 6.977 8.034 2.163 -0.1592 -0.8337 -0.5447 192LEU O 6582 7.044 8.010 2.266 -0.1500 -0.0090 -0.0660 193ALA N 6583 7.038 8.080 2.057 0.4003 -0.0889 0.3743 193ALA HN 6584 6.979 8.086 1.976 0.7941 -0.6605 0.0328 193ALA CA 6585 7.169 8.118 2.044 -0.3099 -0.5667 -0.2314 193ALA HA 6586 7.227 8.064 2.117 0.5740 -0.0938 -0.5665 193ALA CB 6587 7.227 8.087 1.906 0.5245 -0.3452 0.5910 193ALA HB1 6588 7.167 8.146 1.832 0.4438 -0.1496 0.8116 193ALA HB2 6589 7.209 7.981 1.879 -2.1270 0.4772 -1.3578 193ALA HB3 6590 7.333 8.112 1.889 0.3074 0.3106 0.1371 193ALA C 6591 7.190 8.261 2.069 -0.1830 -0.5745 -0.2994 193ALA O 6592 7.094 8.339 2.057 0.1474 -0.0387 0.1003 194PRO N 6593 7.300 8.322 2.116 0.3499 -0.3893 -0.1055 194PRO CD 6594 7.412 8.248 2.181 0.2542 0.2643 0.4696 194PRO HD1 6595 7.487 8.234 2.100 -0.5413 2.6391 -0.7931 194PRO HD2 6596 7.379 8.152 2.225 -2.0056 1.4108 1.4842 194PRO CA 6597 7.313 8.464 2.149 -0.7119 -0.5117 -0.5180 194PRO HA 6598 7.227 8.500 2.203 -0.4771 -1.3761 0.4728 194PRO CB 6599 7.447 8.477 2.238 -0.1012 0.3817 -0.5132 194PRO HB1 6600 7.447 8.552 2.320 0.1564 0.7471 -0.8430 194PRO HB2 6601 7.533 8.505 2.174 -0.1080 0.9865 -0.2648 194PRO CG 6602 7.465 8.338 2.293 0.3170 -0.4304 -0.0540 194PRO HG1 6603 7.570 8.330 2.329 1.1663 2.4000 -1.6088 194PRO HG2 6604 7.391 8.323 2.375 0.8595 1.5776 0.8529 194PRO C 6605 7.310 8.546 2.023 0.3486 0.9828 -0.5259 194PRO O 6606 7.234 8.643 2.024 -0.4496 -0.3633 0.5187 195ASP N 6607 7.372 8.497 1.915 0.4524 0.3090 0.1429 195ASP HN 6608 7.436 8.420 1.913 -0.9806 -0.9391 0.4008 195ASP CA 6609 7.328 8.562 1.788 -0.4632 0.1391 -0.4919 195ASP HA 6610 7.326 8.669 1.800 -4.1898 0.2540 -0.7795 195ASP CB 6611 7.428 8.527 1.669 0.1325 0.0885 -0.1832 195ASP HB1 6612 7.417 8.423 1.632 0.3439 0.0921 -0.2567 195ASP HB2 6613 7.531 8.540 1.708 0.0624 -0.0650 0.0575 195ASP CG 6614 7.411 8.612 1.543 -0.2314 0.6809 -0.6590 195ASP OD1 6615 7.346 8.716 1.552 0.0616 0.0532 -0.0150 195ASP OD2 6616 7.472 8.574 1.436 -0.0115 1.0217 0.3991 195ASP C 6617 7.188 8.524 1.747 0.5600 0.2143 -0.3127 195ASP O 6618 7.159 8.401 1.732 0.5944 -0.4387 -0.3889 196THR N 6619 7.092 8.624 1.737 0.3900 -0.0528 0.0230 196THR HN 6620 7.113 8.719 1.758 2.1003 -0.3842 -0.0122 196THR CA 6621 6.954 8.608 1.697 -0.4196 -0.5091 0.7867 196THR HA 6622 6.905 8.553 1.776 0.4515 -1.7322 0.5009 196THR CB 6623 6.890 8.748 1.696 -0.2990 0.2574 -0.2204 196THR HB 6624 6.806 8.762 1.626 0.4656 0.1906 -1.1758 196THR OG1 6625 6.983 8.852 1.677 -0.2033 0.3600 -0.0426 196THR HG1 6626 7.014 8.833 1.589 -1.6146 0.2982 -0.5506 196THR CG2 6627 6.825 8.775 1.836 0.1638 -0.1918 -0.0525 196THR HG21 6628 6.776 8.873 1.823 0.9051 0.4903 1.9825 196THR HG22 6629 6.913 8.785 1.902 0.2931 0.9762 -0.3804 196THR HG23 6630 6.759 8.690 1.862 1.0831 -1.3674 -1.3656 196THR C 6631 6.923 8.543 1.566 -0.0221 0.4142 0.4293 196THR O 6632 6.807 8.519 1.532 -0.0543 -0.1516 -0.0819 197ARG N 6633 7.031 8.504 1.492 0.4730 -0.3620 0.1289 197ARG HN 6634 7.122 8.529 1.525 -0.1394 0.5821 1.1888 197ARG CA 6635 7.019 8.441 1.364 0.0529 -0.3506 -0.2929 197ARG HA 6636 6.935 8.482 1.310 1.2577 -0.1749 -2.1067 197ARG CB 6637 7.149 8.479 1.288 -0.1659 -0.1362 -0.0130 197ARG HB1 6638 7.238 8.437 1.338 2.8920 2.6577 -2.6606 197ARG HB2 6639 7.148 8.590 1.297 -0.8403 -0.0839 -0.6046 197ARG CG 6640 7.142 8.437 1.137 -0.0694 -0.3453 0.1050 197ARG HG1 6641 7.055 8.492 1.096 -1.0377 0.7392 3.3252 197ARG HG2 6642 7.141 8.326 1.131 4.0867 -0.4387 -3.5572 197ARG CD 6643 7.268 8.466 1.057 -1.0512 0.2547 -0.1790 197ARG HD1 6644 7.358 8.433 1.113 -1.3191 -0.8709 -0.3949 197ARG HD2 6645 7.276 8.577 1.046 0.0870 0.3892 1.6246 197ARG NE 6646 7.260 8.394 0.923 -0.0676 -0.6015 0.0342 197ARG HE 6647 7.196 8.319 0.907 -0.4506 0.0673 -1.8411 197ARG CZ 6648 7.346 8.414 0.821 -1.2614 0.5474 0.3917 197ARG NH1 6649 7.429 8.513 0.818 0.4935 -0.3207 0.5430 197ARG HH11 6650 7.429 8.566 0.903 -0.3542 -1.5402 1.3539 197ARG HH12 6651 7.503 8.512 0.750 0.6248 0.2391 0.6745 197ARG NH2 6652 7.338 8.327 0.720 0.1669 0.1420 -0.1937 197ARG HH21 6653 7.285 8.242 0.722 1.7933 -0.9349 -0.3613 197ARG HH22 6654 7.408 8.336 0.649 -0.4364 -1.8509 -1.1123 197ARG C 6655 7.004 8.294 1.376 0.5886 0.6320 -0.2194 197ARG O 6656 6.956 8.225 1.279 -0.7781 -0.0861 0.1463 198LEU N 6657 7.045 8.231 1.487 0.0966 0.1163 0.0753 198LEU HN 6658 7.080 8.284 1.563 1.7380 0.5121 -0.9186 198LEU CA 6659 7.072 8.090 1.494 0.2295 0.0216 -0.2382 198LEU HA 6660 7.048 8.045 1.398 0.7736 0.6420 -0.6774 198LEU CB 6661 7.222 8.056 1.520 0.5862 0.5040 -0.1922 198LEU HB1 6662 7.234 7.948 1.539 -0.3254 0.5077 0.4448 198LEU HB2 6663 7.258 8.118 1.604 1.2648 -0.3508 0.1593 198LEU CG 6664 7.320 8.097 1.414 0.8038 -0.2722 -0.1725 198LEU HG 6665 7.309 8.208 1.409 1.1518 -0.2722 -1.4831 198LEU CD1 6666 7.469 8.082 1.456 0.3804 -0.1776 0.9702 198LEU HD11 6667 7.528 8.120 1.370 1.1253 -2.7681 0.2585 198LEU HD12 6668 7.500 7.977 1.471 0.0405 -0.2068 1.4852 198LEU HD13 6669 7.504 8.153 1.534 0.4454 0.1563 0.6382 198LEU CD2 6670 7.278 8.043 1.274 0.3588 -0.2960 0.0440 198LEU HD21 6671 7.174 8.066 1.244 0.6876 1.0376 -0.1399 198LEU HD22 6672 7.305 7.935 1.274 0.9581 -0.1640 1.2351 198LEU HD23 6673 7.342 8.088 1.194 -1.9334 2.0696 -0.5649 198LEU C 6674 6.996 8.024 1.611 -0.3790 -0.1405 -0.6269 198LEU O 6675 6.971 8.087 1.713 0.0613 -0.3625 0.0203 199PHE N 6676 6.952 7.896 1.598 -0.3744 0.2102 0.0942 199PHE HN 6677 6.971 7.843 1.516 1.7420 0.3370 0.4516 199PHE CA 6678 6.884 7.819 1.701 0.0009 0.0101 0.5477 199PHE HA 6679 6.931 7.830 1.798 -0.5823 1.6843 0.6796 199PHE CB 6680 6.737 7.866 1.725 -0.2817 -0.4654 -0.5753 199PHE HB1 6681 6.745 7.973 1.754 0.9861 -0.6484 -0.1943 199PHE HB2 6682 6.695 7.818 1.816 -1.8401 -1.1332 -1.6044 199PHE CG 6683 6.632 7.839 1.619 -0.3992 -0.6373 -0.0698 199PHE CD1 6684 6.586 7.938 1.525 0.3326 -0.4593 -0.0023 199PHE HD1 6685 6.638 8.033 1.524 -1.5859 0.6875 1.4307 199PHE CE1 6686 6.479 7.903 1.446 -0.4512 -0.7845 0.1927 199PHE HE1 6687 6.450 7.987 1.385 -0.4484 0.4645 1.8490 199PHE CZ 6688 6.436 7.773 1.434 -0.0447 -0.3915 -0.2379 199PHE HZ 6689 6.352 7.752 1.370 -1.3854 1.6727 0.7550 199PHE CD2 6690 6.569 7.715 1.627 -0.2058 -0.3700 0.4921 199PHE HD2 6691 6.588 7.650 1.711 -0.6298 -0.1748 0.7426 199PHE CE2 6692 6.475 7.678 1.527 -0.0747 -0.7257 -0.4604 199PHE HE2 6693 6.415 7.592 1.553 0.9668 -0.7838 2.0649 199PHE C 6694 6.884 7.669 1.666 0.0148 -0.6496 0.2986 199PHE O 6695 6.920 7.636 1.554 0.5538 -0.1757 -0.2299 200VAL N 6696 6.856 7.587 1.763 0.7307 -0.0675 0.3085 200VAL HN 6697 6.839 7.621 1.855 -2.9448 2.4348 -1.0215 200VAL CA 6698 6.875 7.445 1.752 -0.7727 -0.2487 -0.3047 200VAL HA 6699 6.890 7.420 1.648 -1.4705 -2.1279 0.0076 200VAL CB 6700 7.010 7.403 1.826 -0.2238 -0.4743 0.2177 200VAL HB 6701 7.091 7.469 1.787 -1.6436 0.5743 -1.0756 200VAL CG1 6702 7.006 7.419 1.978 0.1607 -0.4581 -0.4808 200VAL HG11 6703 7.104 7.397 2.026 1.2207 -0.4631 -2.4947 200VAL HG12 6704 6.924 7.360 2.023 -0.1039 -0.3182 -0.7760 200VAL HG13 6705 6.984 7.525 2.005 0.1872 -0.2721 -1.1707 200VAL CG2 6706 7.056 7.263 1.795 -0.0528 0.4623 -0.1929 200VAL HG21 6707 7.110 7.256 1.698 -1.6300 -0.1667 -1.0627 200VAL HG22 6708 6.969 7.193 1.792 -0.1387 0.4471 1.8215 200VAL HG23 6709 7.127 7.238 1.876 -0.9642 -0.3268 0.3906 200VAL C 6710 6.749 7.374 1.797 -0.0695 -0.4016 0.3485 200VAL O 6711 6.685 7.414 1.896 -0.7134 -0.0470 -0.0250 201SER N 6712 6.704 7.269 1.732 -0.6260 0.5083 -0.7649 201SER HN 6713 6.761 7.231 1.660 -2.2562 -0.7447 -1.4664 201SER CA 6714 6.593 7.188 1.777 -0.0801 -0.2419 -0.3136 201SER HA 6715 6.547 7.234 1.863 1.1757 1.3762 -0.4708 201SER CB 6716 6.479 7.170 1.665 -0.6829 -0.0822 -0.0054 201SER HB1 6717 6.441 7.271 1.639 -0.8784 0.0955 0.9075 201SER HB2 6718 6.398 7.095 1.682 0.1730 -0.9338 0.4156 201SER OG 6719 6.536 7.120 1.537 0.0909 0.2980 -0.2245 201SER HG1 6720 6.553 7.026 1.539 -0.7028 0.1328 -0.6473 201SER C 6721 6.642 7.047 1.820 -0.1508 -0.0685 -0.7389 201SER O 6722 6.747 7.000 1.777 -0.0583 -0.0407 -0.1896 202GLY N 6723 6.568 6.979 1.912 -0.1374 -0.4573 0.0228 202GLY HN 6724 6.487 7.027 1.945 -0.7546 -0.1000 -1.8620 202GLY CA 6725 6.582 6.841 1.945 0.2084 1.0661 -0.7951 202GLY HA1 6726 6.612 6.834 2.049 0.1674 0.8179 -0.7999 202GLY HA2 6727 6.656 6.794 1.882 0.6649 2.1550 -1.1061 202GLY C 6728 6.447 6.777 1.915 -0.1055 0.9317 0.4376 202GLY O 6729 6.340 6.819 1.962 -0.5581 0.1432 -0.2355 203ALA N 6730 6.454 6.660 1.845 0.0073 0.9669 -0.2333 203ALA HN 6731 6.541 6.626 1.812 -1.3433 -2.3512 -0.7834 203ALA CA 6732 6.338 6.583 1.814 -0.1410 0.2526 0.4955 203ALA HA 6733 6.249 6.626 1.856 0.4103 0.5034 1.4202 203ALA CB 6734 6.334 6.583 1.661 -0.6441 -0.7138 0.0337 203ALA HB1 6735 6.351 6.686 1.625 -0.0622 -0.3421 1.3069 203ALA HB2 6736 6.235 6.553 1.621 -1.2879 0.5607 0.6183 203ALA HB3 6737 6.404 6.512 1.612 -0.5078 0.2997 -1.2910 203ALA C 6738 6.337 6.446 1.870 0.8713 -0.2266 0.0159 203ALA O 6739 6.439 6.387 1.899 -0.2768 0.5522 -0.3691 204CYS N 6740 6.215 6.392 1.876 -0.3270 0.3127 -0.4259 204CYS HN 6741 6.137 6.448 1.849 0.8747 2.3375 0.0984 204CYS CA 6742 6.185 6.256 1.927 0.1182 -0.5577 0.1184 204CYS HA 6743 6.191 6.253 2.035 -1.3911 -1.7071 0.1978 204CYS CB 6744 6.036 6.232 1.892 -0.1872 0.4960 0.1127 204CYS HB1 6745 6.021 6.248 1.783 -0.5332 -3.3064 -0.5356 204CYS HB2 6746 5.984 6.315 1.945 1.2970 0.5948 1.4983 204CYS SG 6747 5.971 6.058 1.928 -0.2286 -0.4370 -0.4301 204CYS HG1 6748 6.003 6.045 2.056 -0.4582 -0.6731 -0.3958 204CYS C 6749 6.268 6.148 1.863 0.5132 0.5962 0.1465 204CYS O 6750 6.295 6.048 1.925 -0.3376 0.4596 -0.2930 205ASP N 6751 6.306 6.159 1.732 0.1041 -0.6836 -0.1094 205ASP HN 6752 6.295 6.246 1.686 -0.0082 -0.5874 0.0962 205ASP CA 6753 6.374 6.050 1.668 -0.6735 0.1333 0.0234 205ASP HA 6754 6.357 5.952 1.710 -0.7878 -0.6582 -1.7576 205ASP CB 6755 6.310 6.041 1.526 0.2664 -1.0180 -0.9801 205ASP HB1 6756 6.200 6.047 1.546 0.2731 0.2592 -1.2117 205ASP HB2 6757 6.337 5.948 1.472 0.8127 -2.4429 1.5904 205ASP CG 6758 6.343 6.165 1.445 0.4180 -0.5189 -1.3088 205ASP OD1 6759 6.301 6.168 1.326 0.3045 0.0662 0.2607 205ASP OD2 6760 6.409 6.258 1.492 0.5871 0.9928 -0.6409 205ASP C 6761 6.526 6.054 1.665 -0.5383 -1.0980 0.5234 205ASP O 6762 6.592 5.991 1.584 -0.4334 -0.8843 0.3532 206ALA N 6763 6.589 6.117 1.759 0.7669 -0.7374 -0.1025 206ALA HN 6764 6.534 6.168 1.825 -1.0796 -0.8695 -1.4662 206ALA CA 6765 6.731 6.118 1.788 -0.5106 0.3297 0.5745 206ALA HA 6766 6.743 6.149 1.890 0.3178 2.0980 -0.0083 206ALA CB 6767 6.803 5.985 1.780 0.3055 -0.7119 0.0806 206ALA HB1 6768 6.748 5.910 1.840 1.1657 -1.7789 -0.4309 206ALA HB2 6769 6.912 5.988 1.804 0.5199 2.7600 -0.7679 206ALA HB3 6770 6.810 5.955 1.673 -0.1419 2.3725 -0.9265 206ALA C 6771 6.803 6.226 1.696 -0.3032 0.5574 0.2758 206ALA O 6772 6.928 6.232 1.687 0.2728 -0.3383 -0.0918 207SER N 6773 6.722 6.316 1.637 0.4425 0.3049 -0.5258 207SER HN 6774 6.622 6.312 1.645 0.4221 2.2974 0.9843 207SER CA 6775 6.771 6.412 1.544 0.3463 -0.4761 -0.2057 207SER HA 6776 6.875 6.392 1.520 0.5324 0.1658 0.0450 207SER CB 6777 6.691 6.421 1.407 0.3679 0.3314 -0.4720 207SER HB1 6778 6.753 6.474 1.331 -1.5476 1.2534 -1.4675 207SER HB2 6779 6.598 6.480 1.419 0.0248 -0.0753 -1.0636 207SER OG 6780 6.659 6.289 1.359 0.3469 -0.1405 -0.7939 207SER HG1 6781 6.577 6.263 1.403 -1.2586 1.5539 -2.5797 207SER C 6782 6.761 6.550 1.600 0.2086 -0.0987 0.0841 207SER O 6783 6.653 6.594 1.636 0.3113 0.1831 0.3525 208ALA N 6784 6.876 6.614 1.623 0.7067 -0.1803 0.9946 208ALA HN 6785 6.965 6.573 1.602 -0.2019 -1.5206 -0.5225 208ALA CA 6786 6.888 6.752 1.653 -0.3263 -0.3723 -0.1077 208ALA HA 6787 6.790 6.778 1.691 -1.1697 -0.5148 -2.0868 208ALA CB 6788 7.009 6.773 1.739 -0.7035 -0.2865 0.6183 208ALA HB1 6789 7.012 6.718 1.835 1.1100 1.0116 1.3638 208ALA HB2 6790 7.033 6.881 1.754 1.4759 -0.6383 -0.0336 208ALA HB3 6791 7.100 6.730 1.693 -0.0775 -0.2419 1.7654 208ALA C 6792 6.927 6.829 1.521 0.4861 0.4285 -0.2971 208ALA O 6793 6.990 6.772 1.431 -0.3531 0.0433 0.1334 209LYS N 6794 6.877 6.953 1.506 -0.6016 -0.1613 0.1935 209LYS HN 6795 6.827 6.994 1.582 -1.2878 -0.1575 -0.2507 209LYS CA 6796 6.905 7.037 1.397 -0.3369 -0.1182 0.3691 209LYS HA 6797 6.987 7.001 1.336 -0.4186 2.2942 -1.3283 209LYS CB 6798 6.778 7.041 1.311 -0.2804 -0.9178 0.5416 209LYS HB1 6799 6.776 7.126 1.240 0.2031 -1.2674 0.0978 209LYS HB2 6800 6.692 7.059 1.379 0.5917 -1.0355 1.7091 209LYS CG 6801 6.765 6.916 1.231 0.0752 -0.2684 0.5431 209LYS HG1 6802 6.760 6.824 1.294 -0.7537 -0.0580 0.7907 209LYS HG2 6803 6.854 6.915 1.164 -0.5152 -0.3716 -0.2508 209LYS CD 6804 6.624 6.905 1.159 -0.4024 -0.8013 0.2051 209LYS HD1 6805 6.619 6.997 1.096 2.6880 -0.8312 -0.2585 209LYS HD2 6806 6.541 6.917 1.232 0.4016 -3.1812 1.5973 209LYS CE 6807 6.605 6.788 1.061 0.2670 0.0116 -0.0583 209LYS HE1 6808 6.500 6.786 1.026 -0.2532 0.8965 1.3413 209LYS HE2 6809 6.613 6.690 1.114 -0.4340 -0.3710 -0.6435 209LYS NZ 6810 6.698 6.795 0.948 0.3015 0.1900 -0.4086 209LYS HZ1 6811 6.679 6.708 0.893 -1.8095 0.0873 0.3831 209LYS HZ2 6812 6.796 6.783 0.982 -1.1162 -3.2365 3.3027 209LYS HZ3 6813 6.673 6.880 0.893 0.5059 0.9224 0.6197 209LYS C 6814 6.946 7.180 1.432 0.3303 0.0355 0.0376 209LYS O 6815 6.887 7.238 1.523 0.4026 -0.1362 -0.5163 210LEU N 6816 7.050 7.232 1.367 -0.4466 -0.0442 -0.3051 210LEU HN 6817 7.103 7.180 1.301 -3.2608 -0.0717 -2.7348 210LEU CA 6818 7.092 7.369 1.384 0.1004 0.3502 0.2259 210LEU HA 6819 7.071 7.402 1.485 0.0472 0.2387 0.2518 210LEU CB 6820 7.249 7.380 1.376 -0.2931 -0.1664 0.0955 210LEU HB1 6821 7.278 7.372 1.269 1.4172 1.9634 0.3355 210LEU HB2 6822 7.297 7.291 1.423 -0.4516 -0.1327 0.3228 210LEU CG 6823 7.320 7.509 1.421 0.2618 -0.3570 -0.6092 210LEU HG 6824 7.274 7.597 1.370 0.9989 1.4377 1.6864 210LEU CD1 6825 7.307 7.554 1.570 -0.4079 0.3608 0.3523 210LEU HD11 6826 7.359 7.479 1.634 0.0398 0.2529 -0.1246 210LEU HD12 6827 7.200 7.566 1.595 -0.1702 1.3051 0.9720 210LEU HD13 6828 7.354 7.655 1.573 -1.9315 1.1778 -1.3077 210LEU CD2 6829 7.464 7.509 1.370 -0.6088 -0.2852 0.2572 210LEU HD21 6830 7.470 7.493 1.261 -1.1141 0.2454 0.1508 210LEU HD22 6831 7.530 7.431 1.414 -0.5726 -0.4170 -0.0317 210LEU HD23 6832 7.501 7.612 1.387 -0.4938 0.1266 -2.1680 210LEU C 6833 7.034 7.453 1.268 -0.7353 -0.0859 0.8729 210LEU O 6834 7.044 7.412 1.153 0.0485 -0.3097 0.0592 211TRP N 6835 6.969 7.575 1.291 -0.0569 -0.0020 -0.5795 211TRP HN 6836 6.961 7.595 1.388 0.0351 -2.1788 -0.0534 211TRP CA 6837 6.889 7.654 1.207 0.0092 -0.2893 -0.0984 211TRP HA 6838 6.884 7.606 1.110 0.5602 0.8159 -0.6983 211TRP CB 6839 6.747 7.647 1.266 0.3383 -0.2800 -0.2669 211TRP HB1 6840 6.686 7.721 1.209 -0.2479 1.0624 1.9858 211TRP HB2 6841 6.749 7.685 1.370 0.1710 0.5725 -0.5626 211TRP CG 6842 6.678 7.517 1.260 0.2995 0.1763 -0.1044 211TRP CD1 6843 6.657 7.434 1.372 -0.4632 -0.0110 1.0167 211TRP HD1 6844 6.706 7.448 1.467 3.3819 -1.4940 -0.5371 211TRP NE1 6845 6.571 7.334 1.331 0.2856 0.3709 -0.3825 211TRP HE1 6846 6.542 7.258 1.385 -2.2106 -1.0269 -3.4124 211TRP CE2 6847 6.537 7.349 1.201 0.9640 -0.4271 0.4556 211TRP CD2 6848 6.601 7.465 1.152 0.1165 -0.0940 0.0913 211TRP CE3 6849 6.586 7.501 1.020 -0.2911 0.1841 0.1871 211TRP HE3 6850 6.628 7.598 0.999 -1.6462 1.0599 1.3704 211TRP CZ3 6851 6.512 7.413 0.939 0.3823 -0.9565 -0.4222 211TRP HZ3 6852 6.530 7.435 0.834 0.1033 0.7238 -0.1394 211TRP CZ2 6853 6.461 7.265 1.117 -0.8530 0.5664 -0.7130 211TRP HZ2 6854 6.416 7.173 1.150 1.5191 -0.5074 -0.2663 211TRP CH2 6855 6.452 7.298 0.982 0.4762 0.3479 0.3633 211TRP HH2 6856 6.408 7.228 0.912 2.6662 -0.1754 -0.5900 211TRP C 6857 6.932 7.800 1.187 -0.0002 0.0553 -0.7831 211TRP O 6858 6.983 7.862 1.283 0.1320 -0.3432 0.0661 212ASP N 6859 6.936 7.833 1.061 -0.6926 0.0589 0.2786 212ASP HN 6860 6.900 7.780 0.984 1.2758 0.8014 -1.2521 212ASP CA 6861 6.972 7.969 1.037 -0.2965 0.3974 1.1177 212ASP HA 6862 7.005 8.022 1.125 -0.0612 1.5452 0.3568 212ASP CB 6863 7.089 7.964 0.929 0.5992 0.6067 -0.1871 212ASP HB1 6864 7.072 7.895 0.843 1.8127 -0.1578 0.1620 212ASP HB2 6865 7.175 7.921 0.985 0.8447 1.8289 0.4178 212ASP CG 6866 7.132 8.095 0.858 -0.5176 0.1253 0.2477 212ASP OD1 6867 7.239 8.083 0.789 0.1215 0.0950 0.6354 212ASP OD2 6868 7.075 8.198 0.870 0.5853 -0.3414 -0.3299 212ASP C 6869 6.846 8.042 0.987 -0.5094 0.3347 0.8048 212ASP O 6870 6.798 8.015 0.874 0.2716 0.6294 0.1142 213VAL N 6871 6.789 8.135 1.062 -0.4058 -0.5742 0.2096 213VAL HN 6872 6.835 8.167 1.144 1.1627 0.0490 -0.8729 213VAL CA 6873 6.669 8.211 1.026 -0.4298 0.2246 -0.2787 213VAL HA 6874 6.593 8.139 0.999 -0.5387 0.1293 0.2611 213VAL CB 6875 6.622 8.290 1.149 -0.2068 -0.7004 0.7192 213VAL HB 6876 6.694 8.370 1.177 -0.2998 -0.0502 -0.7553 213VAL CG1 6877 6.482 8.349 1.109 -0.1298 -0.3315 0.2746 213VAL HG11 6878 6.435 8.402 1.194 -1.3798 -1.0941 0.1002 213VAL HG12 6879 6.423 8.268 1.060 1.7472 -0.9737 -1.0485 213VAL HG13 6880 6.492 8.417 1.022 -0.7880 -0.1309 0.3492 213VAL CG2 6881 6.602 8.200 1.266 -0.6849 0.1578 0.2243 213VAL HG21 6882 6.699 8.167 1.309 -0.4067 0.1591 -0.3941 213VAL HG22 6883 6.534 8.118 1.236 -0.7244 0.2558 0.0492 213VAL HG23 6884 6.555 8.252 1.353 -0.6680 1.6610 -0.6413 213VAL C 6885 6.689 8.298 0.904 -0.5449 -0.0491 -0.2136 213VAL O 6886 6.606 8.299 0.814 0.0634 -0.5909 0.2832 214ARG N 6887 6.807 8.357 0.890 0.3469 -0.3710 0.2841 214ARG HN 6888 6.887 8.329 0.943 0.2273 -0.9059 0.1809 214ARG CA 6889 6.829 8.454 0.782 -0.1835 -0.1242 0.7052 214ARG HA 6890 6.741 8.515 0.774 -1.2200 -1.7159 -0.5325 214ARG CB 6891 6.951 8.537 0.809 0.2254 -0.6078 -0.4778 214ARG HB1 6892 7.029 8.467 0.844 -0.6954 -0.5047 1.9491 214ARG HB2 6893 6.928 8.590 0.904 1.4247 0.3741 -0.7063 214ARG CG 6894 6.997 8.647 0.705 -0.5006 0.4719 -0.2815 214ARG HG1 6895 7.035 8.591 0.617 0.3316 0.9284 -0.2228 214ARG HG2 6896 7.089 8.683 0.756 0.5751 -0.6754 -1.3417 214ARG CD 6897 6.904 8.761 0.679 0.2772 -0.2869 0.0245 214ARG HD1 6898 6.889 8.817 0.774 -1.2808 0.0770 -0.3986 214ARG HD2 6899 6.814 8.722 0.626 0.0323 -1.7442 1.4529 214ARG NE 6900 6.975 8.852 0.573 0.5296 0.8212 -0.1151 214ARG HE 6901 7.064 8.822 0.539 0.4315 1.4828 -1.0247 214ARG CZ 6902 6.920 8.949 0.492 -0.1943 0.1310 -0.0318 214ARG NH1 6903 6.811 9.012 0.516 0.4515 -0.4188 0.3479 214ARG HH11 6904 6.775 9.067 0.441 1.2213 0.4462 0.5901 214ARG HH12 6905 6.758 8.967 0.588 0.1276 -2.0158 -0.8271 214ARG NH2 6906 6.987 8.998 0.391 0.0084 0.6940 0.0847 214ARG HH21 6907 7.073 8.951 0.372 -0.2054 0.1128 0.5340 214ARG HH22 6908 6.937 9.069 0.342 -2.0152 -1.4904 -1.2600 214ARG C 6909 6.838 8.385 0.644 -0.6755 0.2219 1.1777 214ARG O 6910 6.802 8.445 0.539 0.3874 0.3561 -0.0424 215GLU N 6911 6.893 8.260 0.639 0.4124 -0.2784 0.6024 215GLU HN 6912 6.940 8.219 0.716 -0.7614 -1.4047 0.7555 215GLU CA 6913 6.889 8.181 0.513 1.2222 0.4914 0.1792 215GLU HA 6914 6.862 8.250 0.435 -0.8627 -0.0760 0.3427 215GLU CB 6915 7.022 8.112 0.468 1.0249 -0.1967 -0.3523 215GLU HB1 6916 7.008 8.049 0.378 -0.6587 -1.9475 1.0428 215GLU HB2 6917 7.045 8.050 0.557 -2.9584 0.3556 1.3012 215GLU CG 6918 7.148 8.198 0.443 0.2198 -0.0906 0.2030 215GLU HG1 6919 7.181 8.232 0.543 -1.8555 1.7734 0.3350 215GLU HG2 6920 7.128 8.293 0.388 -0.9494 -0.4563 -0.0300 215GLU CD 6921 7.261 8.123 0.372 0.2127 -0.0868 0.1270 215GLU OE1 6922 7.369 8.188 0.352 0.0999 0.0615 -0.6547 215GLU OE2 6923 7.242 8.006 0.333 0.0255 0.5414 0.0014 215GLU C 6924 6.776 8.088 0.509 0.0700 0.3471 -0.5274 215GLU O 6925 6.764 8.016 0.415 0.1128 1.1980 -0.3039 216GLY N 6926 6.689 8.085 0.615 0.0101 0.4469 0.2269 216GLY HN 6927 6.703 8.137 0.699 1.3167 1.4766 -0.5884 216GLY CA 6928 6.572 7.992 0.610 -0.1936 0.5824 -0.7600 216GLY HA1 6929 6.511 8.018 0.525 -3.0631 0.9271 1.2720 216GLY HA2 6930 6.526 8.001 0.707 -0.8397 1.2657 -1.1243 216GLY C 6931 6.603 7.843 0.593 0.3630 0.3076 -0.2247 216GLY O 6932 6.533 7.785 0.512 -0.1004 -0.1887 -0.0153 217MET N 6933 6.704 7.791 0.665 -0.2121 0.1453 0.0594 217MET HN 6934 6.749 7.851 0.731 -1.1095 -0.2924 1.1024 217MET CA 6935 6.747 7.650 0.634 -0.3309 0.9741 -0.0883 217MET HA 6936 6.657 7.590 0.625 -1.1009 1.8348 1.5474 217MET CB 6937 6.842 7.642 0.508 0.4833 0.5506 -0.3113 217MET HB1 6938 6.783 7.667 0.417 0.2103 1.2610 0.0517 217MET HB2 6939 6.875 7.536 0.499 -0.4691 0.0980 1.0907 217MET CG 6940 6.968 7.730 0.517 -0.1661 0.3553 -0.6380 217MET HG1 6941 6.935 7.828 0.556 -0.6344 -0.2369 0.4914 217MET HG2 6942 7.011 7.757 0.418 0.2810 0.4012 -0.4364 217MET SD 6943 7.108 7.652 0.617 0.0221 0.0084 -0.4142 217MET CE 6944 7.163 7.542 0.485 0.1092 -0.2299 -0.1830 217MET HE1 6945 7.113 7.443 0.494 -1.8782 0.8358 1.0446 217MET HE2 6946 7.273 7.531 0.492 0.1484 0.1858 -0.1420 217MET HE3 6947 7.150 7.582 0.382 -1.8013 -1.0639 -0.3169 217MET C 6948 6.814 7.589 0.755 1.1550 -0.6285 0.5259 217MET O 6949 6.864 7.654 0.849 -0.2401 -0.0446 0.0277 218CYS N 6950 6.818 7.454 0.756 0.8598 0.6034 -0.0624 218CYS HN 6951 6.776 7.406 0.679 0.9079 1.4448 -0.6313 218CYS CA 6952 6.893 7.382 0.851 0.6596 1.2029 -0.2504 218CYS HA 6953 6.885 7.438 0.943 -1.0887 -0.7224 0.8289 218CYS CB 6954 6.832 7.236 0.888 -0.3211 0.0084 0.5245 218CYS HB1 6955 6.816 7.179 0.794 -2.7533 0.3967 0.6464 218CYS HB2 6956 6.731 7.251 0.932 0.2204 -0.2265 1.9080 218CYS SG 6957 6.927 7.128 1.004 -0.2022 0.1110 0.1527 218CYS HG1 6958 6.904 7.216 1.099 0.9155 0.5434 0.0404 218CYS C 6959 7.043 7.367 0.827 0.0657 0.1539 0.2628 218CYS O 6960 7.082 7.286 0.751 -0.2392 -0.3008 -0.0176 219ARG N 6961 7.133 7.441 0.894 0.1752 0.1640 -0.2210 219ARG HN 6962 7.100 7.507 0.960 -0.4916 -0.3246 -0.0492 219ARG CA 6963 7.275 7.432 0.881 0.3695 -0.0813 -0.0119 219ARG HA 6964 7.295 7.457 0.778 2.6939 1.8009 0.8057 219ARG CB 6965 7.336 7.535 0.988 0.0761 0.7958 0.1022 219ARG HB1 6966 7.433 7.498 1.028 -0.3315 0.2786 0.6328 219ARG HB2 6967 7.264 7.532 1.073 -0.6302 -0.9822 -0.5078 219ARG CG 6968 7.353 7.671 0.930 0.3099 -0.1985 -0.2000 219ARG HG1 6969 7.258 7.705 0.884 -0.7287 -4.9567 -2.1573 219ARG HG2 6970 7.427 7.667 0.847 0.4050 -0.8765 -0.0941 219ARG CD 6971 7.410 7.768 1.029 0.1280 -0.0295 0.3364 219ARG HD1 6972 7.499 7.723 1.078 0.8550 0.0167 -0.8962 219ARG HD2 6973 7.333 7.789 1.107 -0.5264 -0.5053 -0.1703 219ARG NE 6974 7.433 7.897 0.952 -0.0030 0.4296 0.1637 219ARG HE 6975 7.384 7.915 0.867 0.4871 -1.8728 -0.6816 219ARG CZ 6976 7.521 7.989 0.979 -0.0726 -0.3293 0.2762 219ARG NH1 6977 7.615 7.976 1.072 -0.1774 0.0629 -0.0280 219ARG HH11 6978 7.689 8.043 1.068 -0.3828 0.2175 -1.3840 219ARG HH12 6979 7.650 7.884 1.089 -0.0958 0.0771 -0.1187 219ARG NH2 6980 7.504 8.100 0.912 -0.1388 -0.1231 -0.2964 219ARG HH21 6981 7.418 8.105 0.862 -1.0650 -0.0736 1.2517 219ARG HH22 6982 7.555 8.181 0.942 -1.7279 0.5240 0.7745 219ARG C 6983 7.336 7.296 0.905 -0.1739 0.0916 -0.3941 219ARG O 6984 7.428 7.261 0.828 0.6014 -0.6465 -0.3103 220GLN N 6985 7.301 7.222 1.010 0.1775 0.8104 -0.3713 220GLN HN 6986 7.224 7.246 1.068 -1.6125 -0.0458 -2.2774 220GLN CA 6987 7.348 7.080 1.020 0.4091 -0.6272 -0.5064 220GLN HA 6988 7.356 7.042 0.920 -1.6053 -2.1951 -0.1312 220GLN CB 6989 7.477 7.086 1.102 0.3046 0.5792 -0.6225 220GLN HB1 6990 7.455 7.134 1.200 1.6344 -1.3904 0.7259 220GLN HB2 6991 7.545 7.161 1.056 1.1842 0.4879 0.4785 220GLN CG 6992 7.551 6.951 1.112 0.4988 -0.0272 0.5485 220GLN HG1 6993 7.487 6.880 1.170 2.2453 -1.3209 0.9957 220GLN HG2 6994 7.642 6.979 1.169 0.5786 -0.3471 0.5804 220GLN CD 6995 7.575 6.888 0.969 0.3157 -0.1715 0.1963 220GLN OE1 6996 7.476 6.854 0.907 0.0480 0.0229 -0.0471 220GLN NE2 6997 7.699 6.886 0.924 0.4104 -0.0377 0.1942 220GLN HE21 6998 7.778 6.893 0.985 1.3488 0.1649 -1.0122 220GLN HE22 6999 7.710 6.862 0.827 -0.1346 2.0588 -0.4463 220GLN C 7000 7.242 7.001 1.096 -0.4217 -0.5797 0.0196 220GLN O 7001 7.181 7.056 1.191 -0.7696 -0.3539 0.1651 221THR N 7002 7.225 6.876 1.060 0.7989 0.3724 -0.0397 221THR HN 7003 7.281 6.844 0.984 -0.2233 1.6116 -1.3624 221THR CA 7004 7.139 6.776 1.127 -0.0824 0.3095 -0.1826 221THR HA 7005 7.075 6.818 1.203 1.7302 -0.7225 2.0102 221THR CB 7006 7.057 6.692 1.033 0.7194 0.1913 0.4583 221THR HB 7007 7.118 6.643 0.954 1.2308 -0.9491 1.5209 221THR OG1 7008 6.979 6.789 0.962 -0.2322 -0.8530 -0.3063 221THR HG1 7009 7.038 6.838 0.904 0.4178 0.1307 1.1390 221THR CG2 7010 6.958 6.593 1.107 -0.3401 0.0194 -0.4200 221THR HG21 7011 6.905 6.652 1.185 0.2889 1.6246 -1.1572 221THR HG22 7012 7.024 6.523 1.162 3.4878 2.3042 -1.6936 221THR HG23 7013 6.872 6.546 1.057 -1.0032 0.7614 0.0013 221THR C 7014 7.238 6.686 1.202 0.6117 0.1443 1.0099 221THR O 7015 7.325 6.628 1.142 0.3597 0.2768 0.4226 222PHE N 7016 7.217 6.660 1.323 -0.2844 -0.2201 -0.3471 222PHE HN 7017 7.152 6.718 1.371 -0.7331 1.2145 -2.5703 222PHE CA 7018 7.286 6.565 1.419 -0.5353 0.4373 -0.2030 222PHE HA 7019 7.358 6.519 1.353 -0.0036 -1.8140 1.8316 222PHE CB 7020 7.347 6.617 1.553 -0.3050 -0.3977 0.2438 222PHE HB1 7021 7.384 6.521 1.596 -1.4608 -1.1136 -0.3034 222PHE HB2 7022 7.285 6.673 1.626 2.3940 1.0371 1.5747 222PHE CG 7023 7.470 6.696 1.528 -0.1968 0.5939 -0.3854 222PHE CD1 7024 7.466 6.835 1.506 -1.1438 0.2737 -0.1222 222PHE HD1 7025 7.372 6.889 1.500 -0.8982 0.5570 -2.5562 222PHE CE1 7026 7.587 6.914 1.500 0.8507 0.2824 0.1378 222PHE HE1 7027 7.569 7.020 1.489 -1.1554 -0.1901 -1.7426 222PHE CZ 7028 7.711 6.852 1.514 -0.5932 0.1088 0.0507 222PHE HZ 7029 7.798 6.916 1.510 -0.9227 0.5121 -1.0580 222PHE CD2 7030 7.597 6.634 1.542 -0.4306 -0.6847 -0.3718 222PHE HD2 7031 7.596 6.530 1.574 -1.0926 -0.4610 0.3599 222PHE CE2 7032 7.718 6.708 1.525 0.5888 0.3602 -0.3032 222PHE HE2 7033 7.812 6.657 1.537 -0.5515 -1.4350 1.6490 222PHE C 7034 7.197 6.447 1.447 -0.3343 0.0829 -0.7228 222PHE O 7035 7.091 6.461 1.498 0.0362 0.0552 0.5916 223THR N 7036 7.241 6.327 1.423 0.2356 0.2612 -0.5911 223THR HN 7037 7.330 6.307 1.383 0.7616 0.0115 0.6621 223THR CA 7038 7.156 6.211 1.443 0.6034 -0.3145 0.0886 223THR HA 7039 7.064 6.244 1.490 0.3185 -0.1491 -0.5850 223THR CB 7040 7.128 6.130 1.321 -0.0938 -0.3893 -0.6183 223THR HB 7041 7.220 6.086 1.276 0.4108 -0.3058 0.3210 223THR OG1 7042 7.061 6.204 1.218 0.8347 -0.0387 -0.3356 223THR HG1 7043 7.135 6.248 1.175 0.3941 -0.2539 -1.3597 223THR CG2 7044 7.021 6.019 1.362 -0.3680 -0.4923 -0.0711 223THR HG21 7045 6.939 6.064 1.422 -0.4800 -1.0265 0.1848 223THR HG22 7046 7.074 5.942 1.423 -0.5934 -0.6586 -0.0864 223THR HG23 7047 6.973 5.970 1.275 -1.6462 -3.0444 1.9405 223THR C 7048 7.220 6.118 1.539 -1.0194 -0.1338 0.2727 223THR O 7049 7.329 6.069 1.507 0.8705 0.1475 -0.0715 224GLY N 7050 7.162 6.086 1.656 0.5359 -0.5191 0.1568 224GLY HN 7051 7.078 6.132 1.684 0.5040 -0.2715 -0.3275 224GLY CA 7052 7.226 5.997 1.755 0.1439 -0.4347 0.0594 224GLY HA1 7053 7.215 6.060 1.842 -0.4889 1.4366 -1.3135 224GLY HA2 7054 7.330 5.979 1.731 0.5302 -1.3840 2.2280 224GLY C 7055 7.157 5.867 1.773 0.2388 -0.4956 -0.2074 224GLY O 7056 7.065 5.840 1.699 0.1337 0.0069 0.0356 225HSD N 7057 7.201 5.790 1.875 0.1911 0.0839 0.1429 225HSD HN 7058 7.281 5.818 1.928 0.8615 0.3184 -0.9461 225HSD CA 7059 7.140 5.669 1.922 -0.5464 0.2873 -0.0198 225HSD HA 7060 7.138 5.595 1.844 1.1947 -1.1092 1.1873 225HSD CB 7061 7.213 5.623 2.051 -0.2998 0.6036 0.2852 225HSD HB1 7062 7.223 5.703 2.128 -1.2473 1.8084 -0.8001 225HSD HB2 7063 7.310 5.586 2.013 -0.7806 -3.4570 2.4237 225HSD ND1 7064 7.100 5.484 2.236 0.6144 0.5143 -0.3328 225HSD HD1 7065 7.091 5.554 2.307 -0.0475 -0.4217 0.5235 225HSD CG 7066 7.161 5.499 2.112 -0.2341 0.1783 0.3513 225HSD CE1 7067 7.057 5.356 2.239 -0.3547 0.1520 -0.2908 225HSD HE1 7068 7.008 5.316 2.328 2.3752 1.5338 1.9873 225HSD NE2 7069 7.092 5.282 2.129 0.6088 0.2595 0.1112 225HSD CD2 7070 7.161 5.374 2.049 0.4495 0.3921 -0.4496 225HSD HD2 7071 7.204 5.357 1.951 -0.6615 3.8509 -1.6963 225HSD C 7072 6.989 5.692 1.950 -1.0088 0.9191 -0.4904 225HSD O 7073 6.945 5.790 2.011 0.3712 -0.1075 -0.3982 226GLU N 7074 6.913 5.584 1.924 -0.6827 0.3297 -0.4163 226GLU HN 7075 6.961 5.509 1.879 -1.8208 0.1747 -1.4552 226GLU CA 7076 6.778 5.582 1.934 0.8281 -0.2024 -0.5625 226GLU HA 7077 6.740 5.674 1.892 0.3294 0.1010 0.5234 226GLU CB 7078 6.706 5.480 1.845 -0.0561 0.1935 -0.5619 226GLU HB1 7079 6.598 5.479 1.868 0.0312 -0.3811 -0.1439 226GLU HB2 7080 6.750 5.380 1.867 1.0657 0.4316 -1.5900 226GLU CG 7081 6.731 5.520 1.696 -0.1664 -0.0367 -0.2174 226GLU HG1 7082 6.836 5.509 1.663 0.6851 0.8187 2.0165 226GLU HG2 7083 6.705 5.626 1.678 1.4311 0.1432 -1.6107 226GLU CD 7084 6.635 5.431 1.615 -0.6337 -0.3126 -0.1486 226GLU OE1 7085 6.693 5.372 1.519 -1.0039 0.0498 0.2527 226GLU OE2 7086 6.511 5.436 1.631 0.6106 0.3782 -0.4742 226GLU C 7087 6.712 5.589 2.076 -0.8658 0.3682 0.6254 226GLU O 7088 6.728 5.499 2.157 0.1833 -0.0236 -0.2539 227SER N 7089 6.637 5.700 2.094 0.1246 0.0505 0.0070 227SER HN 7090 6.629 5.750 2.008 1.3191 1.1996 0.5281 227SER CA 7091 6.576 5.751 2.219 0.3077 0.0828 0.0138 227SER HA 7092 6.481 5.703 2.234 0.5529 -0.9965 -1.5668 227SER CB 7093 6.678 5.752 2.337 0.6074 0.7392 0.0306 227SER HB1 7094 6.775 5.796 2.308 0.3887 1.6377 0.6062 227SER HB2 7095 6.704 5.647 2.363 -1.4030 0.0515 -0.4798 227SER OG 7096 6.637 5.802 2.464 0.4190 0.4355 0.3811 227SER HG1 7097 6.559 5.751 2.486 -0.0853 0.0145 -2.0927 227SER C 7098 6.547 5.898 2.193 -0.4731 -0.7567 0.3191 227SER O 7099 6.620 5.971 2.121 -0.8179 -0.5895 0.0500 228ASP N 7100 6.441 5.941 2.256 -0.0259 -0.1081 0.0388 228ASP HN 7101 6.390 5.886 2.322 -0.0206 0.0943 0.2147 228ASP CA 7102 6.395 6.077 2.248 0.3241 0.1763 0.6273 228ASP HA 7103 6.390 6.081 2.140 0.4522 -2.5644 0.4477 228ASP CB 7104 6.246 6.092 2.303 -0.3335 0.3746 0.1362 228ASP HB1 7105 6.208 6.184 2.255 -0.5054 -0.8220 -2.1176 228ASP HB2 7106 6.260 6.127 2.408 -0.2218 1.8574 -0.3516 228ASP CG 7107 6.150 5.979 2.303 0.4383 -0.0176 -0.4659 228ASP OD1 7108 6.185 5.859 2.327 0.6669 -0.0989 0.0906 228ASP OD2 7109 6.026 5.999 2.280 0.5788 -0.6755 0.0321 228ASP C 7110 6.480 6.184 2.294 -0.9809 -0.3332 0.0702 228ASP O 7111 6.531 6.182 2.408 0.0892 0.8162 0.0810 229ILE N 7112 6.493 6.290 2.215 -0.3614 0.7438 0.0747 229ILE HN 7113 6.460 6.292 2.121 1.8133 -1.1081 -0.8284 229ILE CA 7114 6.553 6.412 2.267 -0.4703 0.3177 0.5155 229ILE HA 7115 6.643 6.385 2.321 -0.7671 -0.3305 0.6983 229ILE CB 7116 6.620 6.509 2.162 -0.1253 0.0513 0.3907 229ILE HB 7117 6.536 6.554 2.105 0.1769 -0.2200 -0.2681 229ILE CG2 7118 6.697 6.623 2.249 -0.3769 0.6963 0.6806 229ILE HG21 7119 6.646 6.662 2.340 -0.2676 0.8526 0.6764 229ILE HG22 7120 6.726 6.699 2.173 2.7244 -0.7036 0.2998 229ILE HG23 7121 6.796 6.586 2.284 -0.8477 0.1503 1.4655 229ILE CG1 7122 6.727 6.439 2.077 -0.0616 0.3228 0.2529 229ILE HG11 7123 6.680 6.347 2.036 -0.9570 0.8179 0.1258 229ILE HG12 7124 6.816 6.420 2.141 1.7333 -1.6722 -2.5901 229ILE CD 7125 6.782 6.530 1.964 0.0982 0.2074 0.0442 229ILE HD1 7126 6.722 6.535 1.870 1.7450 0.8618 -1.0171 229ILE HD2 7127 6.882 6.506 1.923 -0.7760 -1.4841 -1.2436 229ILE HD3 7128 6.797 6.635 1.998 2.1295 1.5716 -4.2509 229ILE C 7129 6.458 6.490 2.350 0.1284 0.2045 -0.3878 229ILE O 7130 6.361 6.544 2.302 -0.1507 -0.9782 0.4590 230ASN N 7131 6.479 6.496 2.485 -0.5103 -0.1218 -0.2732 230ASN HN 7132 6.547 6.438 2.529 -0.5760 -0.2146 -0.2915 230ASN CA 7133 6.395 6.556 2.587 0.0978 -0.2228 0.1902 230ASN HA 7134 6.292 6.560 2.555 0.5301 -0.2374 -1.2662 230ASN CB 7135 6.397 6.476 2.715 0.2155 -0.6025 -0.3278 230ASN HB1 7136 6.344 6.526 2.798 0.0071 -0.0655 -0.7771 230ASN HB2 7137 6.505 6.458 2.737 1.1012 -0.1868 -3.7611 230ASN CG 7138 6.325 6.337 2.703 -0.3869 0.3271 -0.1506 230ASN OD1 7139 6.281 6.291 2.597 -0.4485 0.1099 -0.0113 230ASN ND2 7140 6.309 6.264 2.818 0.3413 -0.1767 0.5059 230ASN HD21 7141 6.222 6.215 2.824 -0.1869 0.8490 2.1153 230ASN HD22 7142 6.353 6.284 2.906 -1.2803 -0.0070 1.3302 230ASN C 7143 6.440 6.700 2.626 0.6988 -0.6214 0.2370 230ASN O 7144 6.356 6.776 2.673 0.0362 -0.6440 0.5703 231ALA N 7145 6.563 6.746 2.611 -0.2693 0.0895 -0.0827 231ALA HN 7146 6.626 6.676 2.576 0.1911 0.9924 -1.0883 231ALA CA 7147 6.607 6.878 2.643 -0.2059 0.1486 -0.3841 231ALA HA 7148 6.529 6.951 2.625 -0.3209 0.3268 0.7569 231ALA CB 7149 6.636 6.875 2.789 -0.4096 -0.0921 -0.1461 231ALA HB1 7150 6.549 6.836 2.846 0.0435 -0.1107 0.5459 231ALA HB2 7151 6.678 6.972 2.822 -1.5309 0.4505 -0.2527 231ALA HB3 7152 6.719 6.802 2.801 0.0105 0.7422 2.5514 231ALA C 7153 6.728 6.903 2.552 0.0526 0.7915 -0.2758 231ALA O 7154 6.801 6.810 2.513 0.3865 0.4446 0.1923 232ILE N 7155 6.748 7.028 2.510 0.4950 -0.3449 0.0856 232ILE HN 7156 6.691 7.106 2.533 1.6943 0.3152 0.9017 232ILE CA 7157 6.866 7.061 2.428 -0.0765 -0.2535 -0.6102 232ILE HA 7158 6.940 6.984 2.444 -0.7843 -0.6240 1.1799 232ILE CB 7159 6.843 7.073 2.277 0.4258 -0.3082 -0.3807 232ILE HB 7160 6.771 6.996 2.244 -2.6907 2.7314 -1.2635 232ILE CG2 7161 6.762 7.193 2.235 -0.3702 0.3539 -0.2420 232ILE HG21 7162 6.827 7.282 2.250 -0.1070 -0.0625 1.1508 232ILE HG22 7163 6.671 7.203 2.297 -0.7429 0.6063 -0.8170 232ILE HG23 7164 6.734 7.199 2.127 -1.1794 1.6247 0.0205 232ILE CG1 7165 6.970 7.050 2.196 -0.4867 -0.2785 0.4644 232ILE HG11 7166 7.028 6.973 2.251 1.3074 1.5414 1.2489 232ILE HG12 7167 7.033 7.142 2.194 0.0564 -0.6635 -0.7914 232ILE CD 7168 6.941 6.998 2.053 -0.3877 0.0606 0.0951 232ILE HD1 7169 6.895 7.084 2.000 0.8347 -1.1520 -3.2410 232ILE HD2 7170 6.861 6.922 2.044 -1.1217 0.7828 0.4392 232ILE HD3 7171 7.031 6.962 1.999 1.5449 -0.3324 3.3215 232ILE C 7172 6.916 7.193 2.482 -0.4509 0.5607 0.5080 232ILE O 7173 6.833 7.283 2.511 0.4035 -0.2070 0.5704 233CYS N 7174 7.049 7.203 2.504 -0.3440 -0.6797 -0.1734 233CYS HN 7175 7.111 7.131 2.472 -1.4704 -1.0187 -1.6894 233CYS CA 7176 7.106 7.330 2.547 -0.2035 0.0992 0.3210 233CYS HA 7177 7.044 7.415 2.522 -0.6782 -0.7764 -1.7220 233CYS CB 7178 7.128 7.333 2.698 -0.5820 0.2886 -0.7484 233CYS HB1 7179 7.029 7.321 2.747 -1.1387 -0.3848 -2.0119 233CYS HB2 7180 7.153 7.434 2.739 0.1757 -0.5080 0.8710 233CYS SG 7181 7.237 7.193 2.776 0.1264 0.0169 0.1358 233CYS HG1 7182 7.345 7.242 2.716 0.5682 0.1507 1.0282 233CYS C 7183 7.242 7.361 2.477 0.9841 -0.0480 0.1737 233CYS O 7184 7.322 7.272 2.458 0.4816 0.1396 -0.3538 234PHE N 7185 7.261 7.489 2.440 -0.3271 -0.2775 -0.1438 234PHE HN 7186 7.195 7.562 2.460 -3.0174 -2.9370 1.6471 234PHE CA 7187 7.388 7.520 2.381 0.1645 -0.1874 -0.6584 234PHE HA 7188 7.410 7.454 2.299 -2.5328 1.2880 -2.7106 234PHE CB 7189 7.391 7.652 2.304 -0.8359 0.2969 0.1765 234PHE HB1 7190 7.500 7.669 2.285 0.0815 -2.9255 1.8942 234PHE HB2 7191 7.350 7.738 2.362 0.9047 0.9292 0.5461 234PHE CG 7192 7.315 7.656 2.175 0.0530 0.4499 0.3932 234PHE CD1 7193 7.377 7.605 2.058 0.1777 0.4696 -0.6970 234PHE HD1 7194 7.475 7.560 2.064 -0.2124 -0.3177 0.0896 234PHE CE1 7195 7.320 7.613 1.933 -0.4843 0.6798 -0.8165 234PHE HE1 7196 7.371 7.570 1.848 -0.2885 0.2716 -0.4944 234PHE CZ 7197 7.211 7.697 1.922 0.5981 -0.5800 -0.3491 234PHE HZ 7198 7.183 7.719 1.820 1.0697 -1.7741 -0.7562 234PHE CD2 7199 7.192 7.721 2.165 0.0709 -0.4480 0.0530 234PHE HD2 7200 7.146 7.756 2.256 -0.8487 1.9514 -1.2461 234PHE CE2 7201 7.139 7.744 2.039 0.3607 0.0293 0.0325 234PHE HE2 7202 7.045 7.794 2.021 0.9062 1.4547 0.9824 234PHE C 7203 7.498 7.529 2.490 0.6466 -1.0376 0.0609 234PHE O 7204 7.474 7.546 2.606 0.6660 0.0510 0.2461 235PHE N 7205 7.621 7.519 2.447 0.1736 1.0200 -0.7757 235PHE HN 7206 7.626 7.490 2.352 0.6788 0.1175 -0.4832 235PHE CA 7207 7.735 7.538 2.526 0.1404 -0.1828 0.2596 235PHE HA 7208 7.722 7.500 2.626 -0.5052 -1.4976 -0.2985 235PHE CB 7209 7.852 7.469 2.441 -0.3204 0.3148 -0.8065 235PHE HB1 7210 7.879 7.521 2.347 0.8242 -0.2786 -0.8191 235PHE HB2 7211 7.824 7.366 2.410 0.1855 -1.3134 3.3995 235PHE CG 7212 7.979 7.455 2.523 -0.2992 -0.5026 -1.3305 235PHE CD1 7213 7.985 7.380 2.639 0.2433 -0.2542 0.0314 235PHE HD1 7214 7.899 7.332 2.683 1.2070 -1.7765 0.3245 235PHE CE1 7215 8.104 7.375 2.710 0.6321 0.2551 -0.2484 235PHE HE1 7216 8.118 7.311 2.796 0.5464 -0.5623 -0.8284 235PHE CZ 7217 8.212 7.453 2.673 0.5085 -0.1597 0.0683 235PHE HZ 7218 8.298 7.448 2.739 -0.9611 -0.9103 2.0240 235PHE CD2 7219 8.094 7.524 2.480 0.9974 -0.2251 0.5271 235PHE HD2 7220 8.094 7.572 2.384 1.4827 -1.9312 -0.3720 235PHE CE2 7221 8.206 7.530 2.556 -0.5385 0.2165 0.3797 235PHE HE2 7222 8.294 7.589 2.533 -0.4511 -0.0654 -0.0254 235PHE C 7223 7.767 7.688 2.532 -0.1652 -0.1286 0.4245 235PHE O 7224 7.717 7.760 2.446 0.0644 0.5370 0.2787 236PRO N 7225 7.849 7.740 2.624 0.6099 0.0224 -0.0325 236PRO CD 7226 7.878 7.677 2.754 -0.0344 0.3234 -1.0297 236PRO HD1 7227 7.980 7.636 2.758 -0.0118 0.4870 1.4333 236PRO HD2 7228 7.812 7.593 2.784 2.9815 -1.7535 0.1897 236PRO CA 7229 7.871 7.884 2.636 -0.1535 0.5388 0.9634 236PRO HA 7230 7.776 7.934 2.629 0.0943 0.7702 -2.7067 236PRO CB 7231 7.925 7.892 2.774 -0.6283 -0.1263 0.2790 236PRO HB1 7232 7.904 7.991 2.820 -0.0636 0.8453 -1.4481 236PRO HB2 7233 8.036 7.890 2.782 -0.4464 1.5574 -1.3106 236PRO CG 7234 7.851 7.786 2.857 -0.3211 0.1795 0.0562 236PRO HG1 7235 7.891 7.774 2.960 0.1955 0.8577 -0.0569 236PRO HG2 7236 7.743 7.812 2.853 -0.2944 0.2008 -0.5796 236PRO C 7237 7.964 7.934 2.523 -0.2906 0.4151 0.2437 236PRO O 7238 8.006 8.047 2.534 -0.2446 -0.2719 -0.5623 237ASN N 7239 7.991 7.852 2.418 -0.9738 0.6883 -0.7326 237ASN HN 7240 7.943 7.766 2.404 2.5332 -1.0663 -3.8360 237ASN CA 7241 8.097 7.889 2.317 0.7905 -0.4117 -0.6235 237ASN HA 7242 8.088 7.997 2.315 2.4131 -0.1128 2.1188 237ASN CB 7243 8.233 7.853 2.365 -0.4737 0.4108 0.9193 237ASN HB1 7244 8.249 7.744 2.360 -2.0932 0.2003 -2.7627 237ASN HB2 7245 8.269 7.885 2.465 2.4662 -0.1192 0.1290 237ASN CG 7246 8.338 7.907 2.274 0.6416 -0.1286 0.0227 237ASN OD1 7247 8.380 7.846 2.177 0.5290 -0.1059 -0.2059 237ASN ND2 7248 8.382 8.032 2.304 0.0338 0.1379 -0.2861 237ASN HD21 7249 8.455 8.063 2.243 -2.2738 0.9527 -2.8187 237ASN HD22 7250 8.381 8.062 2.400 1.3692 0.4614 -0.3478 237ASN C 7251 8.059 7.836 2.176 -0.0126 -0.0746 -0.8832 237ASN O 7252 8.015 7.719 2.168 -0.3286 0.5009 0.2628 238GLY N 7253 8.078 7.914 2.067 -0.3428 0.9939 -0.2215 238GLY HN 7254 8.107 8.009 2.078 -2.2343 1.6197 -0.2102 238GLY CA 7255 8.029 7.866 1.938 0.1952 0.4470 -0.2631 238GLY HA1 7256 8.098 7.791 1.905 -2.4509 -2.0536 -0.5156 238GLY HA2 7257 8.028 7.948 1.868 0.3467 0.1944 -0.5585 238GLY C 7258 7.878 7.818 1.932 -0.1348 -0.2139 0.1665 238GLY O 7259 7.788 7.868 1.998 -0.8449 -1.2557 0.4579 239ASN N 7260 7.842 7.719 1.845 -0.4756 0.0311 -0.4638 239ASN HN 7261 7.911 7.677 1.786 2.3624 2.5404 0.8473 239ASN CA 7262 7.713 7.662 1.821 0.0106 -0.6786 0.2798 239ASN HA 7263 7.634 7.715 1.873 -0.1030 0.9851 -1.4847 239ASN CB 7264 7.681 7.674 1.665 0.2203 0.2329 -1.4396 239ASN HB1 7265 7.577 7.651 1.635 0.6708 -1.0701 -2.0668 239ASN HB2 7266 7.750 7.603 1.614 1.2139 0.5344 -0.5613 239ASN CG 7267 7.699 7.809 1.607 0.4800 0.4229 -0.2676 239ASN OD1 7268 7.722 7.819 1.489 0.0964 -0.0966 0.0908 239ASN ND2 7269 7.680 7.920 1.682 -0.5216 -0.2049 -0.4737 239ASN HD21 7270 7.706 8.006 1.639 2.2086 -0.4104 0.5591 239ASN HD22 7271 7.651 7.926 1.778 1.4354 -0.6622 0.1835 239ASN C 7272 7.708 7.522 1.872 0.0475 0.5615 0.2667 239ASN O 7273 7.617 7.437 1.847 0.6842 0.0441 0.5018 240ALA N 7274 7.803 7.489 1.963 -0.0811 -0.3112 0.4533 240ALA HN 7275 7.881 7.545 1.989 0.5550 -0.5146 -0.9131 240ALA CA 7276 7.823 7.359 2.025 0.1640 -0.1865 -0.2111 240ALA HA 7277 7.804 7.285 1.949 1.2542 1.2994 -1.9976 240ALA CB 7278 7.958 7.352 2.083 0.0634 0.0702 -0.3657 240ALA HB1 7279 7.974 7.255 2.134 -0.3172 0.0788 -0.2302 240ALA HB2 7280 7.973 7.435 2.155 1.1885 1.0958 -1.7063 240ALA HB3 7281 8.034 7.360 2.001 1.3803 -0.4308 0.7726 240ALA C 7282 7.717 7.346 2.135 0.0018 0.7057 0.5742 240ALA O 7283 7.673 7.443 2.191 -0.2176 -0.3332 -0.3637 241PHE N 7284 7.662 7.222 2.154 0.6487 0.0744 -1.0136 241PHE HN 7285 7.703 7.138 2.120 0.9657 -1.2082 2.1478 241PHE CA 7286 7.537 7.200 2.223 -1.0058 -0.3726 0.0417 241PHE HA 7287 7.540 7.257 2.315 -0.4750 -0.2440 -0.0525 241PHE CB 7288 7.401 7.216 2.149 0.2060 0.2384 -0.5857 241PHE HB1 7289 7.392 7.322 2.118 1.0535 0.7805 0.9137 241PHE HB2 7290 7.312 7.194 2.211 1.0136 -1.8955 -0.0853 241PHE CG 7291 7.379 7.134 2.029 0.5182 0.4827 -0.3249 241PHE CD1 7292 7.311 7.005 2.038 -0.2585 -0.1033 -0.5385 241PHE HD1 7293 7.286 6.976 2.139 0.8131 0.8154 0.0139 241PHE CE1 7294 7.308 6.921 1.927 -0.0846 -0.5505 0.5346 241PHE HE1 7295 7.262 6.825 1.948 -2.6540 0.7166 1.1759 241PHE CZ 7296 7.350 6.967 1.808 0.1874 -0.0155 0.2611 241PHE HZ 7297 7.349 6.908 1.717 4.2272 2.3846 -1.6149 241PHE CD2 7298 7.418 7.177 1.904 0.4970 -0.5280 -0.6579 241PHE HD2 7299 7.463 7.275 1.894 -2.7009 1.2754 0.9269 241PHE CE2 7300 7.398 7.097 1.792 -0.3888 -0.5434 -0.3190 241PHE HE2 7301 7.426 7.126 1.692 0.8852 -1.1467 -0.1684 241PHE C 7302 7.542 7.066 2.284 -0.0997 0.3095 0.0030 241PHE O 7303 7.618 6.976 2.238 -0.2166 -0.4972 0.6867 242ALA N 7304 7.465 7.040 2.392 0.2655 0.2130 -0.0563 242ALA HN 7305 7.400 7.109 2.422 1.7526 1.5307 0.2520 242ALA CA 7306 7.447 6.908 2.455 -0.1927 0.3172 0.4862 242ALA HA 7307 7.498 6.841 2.387 1.2252 0.6770 1.1476 242ALA CB 7308 7.505 6.907 2.591 -0.1085 -0.1681 -0.5193 242ALA HB1 7309 7.599 6.966 2.584 -0.2669 -0.0533 -2.1514 242ALA HB2 7310 7.539 6.808 2.628 1.7250 0.0267 -1.5945 242ALA HB3 7311 7.433 6.962 2.656 1.2501 2.7467 -1.3199 242ALA C 7312 7.299 6.874 2.446 -0.4088 0.2542 0.5205 242ALA O 7313 7.212 6.958 2.452 -0.0213 0.5275 0.5345 243THR N 7314 7.271 6.747 2.430 -0.3494 -0.7835 0.2841 243THR HN 7315 7.347 6.683 2.429 -0.2373 -0.6920 1.4931 243THR CA 7316 7.141 6.685 2.417 -0.1698 -0.3076 0.1822 243THR HA 7317 7.068 6.764 2.409 -0.9299 -1.0133 0.0373 243THR CB 7318 7.135 6.598 2.285 0.2272 0.1327 -0.4294 243THR HB 7319 7.044 6.535 2.276 0.6042 -0.0817 -3.5709 243THR OG1 7320 7.234 6.503 2.285 0.4619 0.2704 -0.4533 243THR HG1 7321 7.213 6.424 2.335 1.3193 0.7687 0.7591 243THR CG2 7322 7.131 6.678 2.161 0.2293 -0.5922 -0.0910 243THR HG21 7323 7.137 6.610 2.072 0.4795 0.7142 -1.1038 243THR HG22 7324 7.211 6.755 2.155 -0.2967 0.0908 1.3526 243THR HG23 7325 7.033 6.730 2.149 -0.2674 -1.2001 1.2237 243THR C 7326 7.117 6.600 2.538 0.2986 -0.1425 -0.6470 243THR O 7327 7.208 6.535 2.586 0.5317 0.2334 0.1194 244GLY N 7328 6.990 6.598 2.601 -0.5193 -0.4326 -0.3755 244GLY HN 7329 6.925 6.665 2.566 -1.2291 -1.3531 -0.8984 244GLY CA 7330 6.944 6.512 2.716 -0.5058 0.0489 -0.1461 244GLY HA1 7331 6.893 6.580 2.783 -0.9104 0.0562 -0.4571 244GLY HA2 7332 7.020 6.453 2.765 -0.2959 0.5986 0.1973 244GLY C 7333 6.839 6.431 2.659 -0.4479 0.6072 -0.7158 244GLY O 7334 6.744 6.485 2.602 0.5853 -0.4361 0.1946 245SER N 7335 6.848 6.298 2.670 0.1594 0.4570 -0.1568 245SER HN 7336 6.919 6.252 2.723 0.1973 -0.5785 -1.0938 245SER CA 7337 6.754 6.206 2.619 0.7460 -0.3348 -0.5448 245SER HA 7338 6.681 6.264 2.564 -0.0109 -0.0614 0.7060 245SER CB 7339 6.814 6.117 2.508 -0.0704 -0.2574 0.2759 245SER HB1 7340 6.838 6.195 2.432 -0.5900 0.8979 1.2617 245SER HB2 7341 6.744 6.042 2.465 -3.2668 1.6145 1.8645 245SER OG 7342 6.929 6.048 2.549 0.5387 0.6203 -0.5897 245SER HG1 7343 6.892 5.978 2.604 -0.0912 1.2492 -0.1863 245SER C 7344 6.688 6.125 2.721 -1.0078 -0.7375 -0.0078 245SER O 7345 6.717 6.114 2.840 0.1862 -0.1147 0.5986 246ASP N 7346 6.585 6.056 2.673 0.2672 0.3382 0.1728 246ASP HN 7347 6.552 6.073 2.581 -1.1777 1.0446 0.7943 246ASP CA 7348 6.492 5.967 2.751 -0.3924 -0.1834 0.2472 246ASP HA 7349 6.457 6.026 2.834 1.1893 0.5176 0.4518 246ASP CB 7350 6.361 5.945 2.670 -0.0821 0.6930 -0.1466 246ASP HB1 7351 6.375 5.860 2.599 -3.2364 1.1761 -1.5207 246ASP HB2 7352 6.338 6.031 2.604 -1.3295 0.0385 -0.6000 246ASP CG 7353 6.241 5.915 2.756 -0.7507 -0.1099 0.1906 246ASP OD1 7354 6.229 5.944 2.877 -0.7158 -0.1353 0.2233 246ASP OD2 7355 6.158 5.839 2.702 -0.0787 0.3650 -0.7488 246ASP C 7356 6.549 5.840 2.817 0.7435 -0.5099 -0.6479 246ASP O 7357 6.496 5.804 2.923 -0.0470 -0.1294 0.2408 247ASP N 7358 6.660 5.781 2.769 -0.2015 -0.2419 0.1291 247ASP HN 7359 6.702 5.819 2.687 0.2674 0.9136 0.8701 247ASP CA 7360 6.729 5.679 2.847 -0.6506 0.0345 -0.1014 247ASP HA 7361 6.657 5.609 2.887 -1.8257 1.4906 0.4239 247ASP CB 7362 6.807 5.595 2.744 0.3183 0.4594 0.5755 247ASP HB1 7363 6.728 5.542 2.687 1.9864 -1.2685 -0.2386 247ASP HB2 7364 6.860 5.508 2.789 -1.7381 -0.8802 0.5237 247ASP CG 7365 6.898 5.668 2.645 -0.2187 -0.3565 -0.6497 247ASP OD1 7366 6.949 5.608 2.548 -0.6267 0.1060 0.6900 247ASP OD2 7367 6.934 5.787 2.679 -0.5484 -0.5934 -0.1605 247ASP C 7368 6.830 5.724 2.954 -0.3822 -0.4368 0.7048 247ASP O 7369 6.898 5.640 3.011 -0.1542 0.0038 0.5800 248ALA N 7370 6.845 5.856 2.989 -0.7027 -0.0506 0.6181 248ALA HN 7371 6.800 5.927 2.935 1.5639 0.7164 -0.4009 248ALA CA 7372 6.928 5.903 3.089 0.0975 -0.8486 0.4867 248ALA HA 7373 6.888 5.999 3.119 -2.3640 -1.4918 -0.5113 248ALA CB 7374 6.930 5.824 3.221 0.2201 0.0045 0.1863 248ALA HB1 7375 7.009 5.746 3.214 1.5597 1.3735 -0.5139 248ALA HB2 7376 6.836 5.776 3.258 -1.2233 2.1745 -0.4758 248ALA HB3 7377 6.958 5.892 3.304 -2.1721 1.8179 -0.3673 248ALA C 7378 7.065 5.946 3.036 0.0018 -0.9132 0.5079 248ALA O 7379 7.154 5.963 3.121 -0.0545 -0.8370 0.3671 249THR N 7380 7.079 5.965 2.907 0.4522 0.8196 0.0828 249THR HN 7381 7.005 5.946 2.843 -0.1110 -1.8565 1.3936 249THR CA 7382 7.205 5.992 2.839 -0.9897 0.1402 -0.6702 249THR HA 7383 7.282 5.954 2.906 0.0967 1.6647 -1.0059 249THR CB 7384 7.227 5.929 2.702 -0.0031 -0.2618 0.0799 249THR HB 7385 7.170 5.972 2.616 1.8161 -1.2144 -1.7049 249THR OG1 7386 7.187 5.788 2.710 0.4100 0.1487 -0.1029 249THR HG1 7387 7.091 5.796 2.708 0.0758 -2.8841 0.0677 249THR CG2 7388 7.372 5.937 2.665 0.0892 0.1383 0.6463 249THR HG21 7389 7.395 5.877 2.573 1.7689 -0.8522 1.6498 249THR HG22 7390 7.436 5.891 2.743 1.3432 0.3225 -0.2383 249THR HG23 7391 7.408 6.040 2.648 -1.1709 0.5683 0.4818 249THR C 7392 7.207 6.141 2.826 -0.0198 -0.3831 0.7131 249THR O 7393 7.107 6.214 2.780 -0.8462 0.1162 -0.2273 250CYS N 7394 7.329 6.197 2.861 -0.0372 -0.7384 -0.2022 250CYS HN 7395 7.400 6.145 2.909 -0.8616 -0.2421 1.6657 250CYS CA 7396 7.354 6.340 2.816 0.3632 0.5122 0.8569 250CYS HA 7397 7.288 6.374 2.737 3.4398 2.3978 -1.1904 250CYS CB 7398 7.349 6.447 2.920 0.0457 -0.0640 0.6396 250CYS HB1 7399 7.424 6.413 2.996 -0.2124 -2.4500 -0.1010 250CYS HB2 7400 7.251 6.438 2.971 0.3861 0.3942 1.4054 250CYS SG 7401 7.365 6.620 2.844 0.1901 0.2224 0.0248 250CYS HG1 7402 7.236 6.627 2.816 0.1909 1.2947 0.2419 250CYS C 7403 7.481 6.346 2.733 0.3676 0.9186 -0.0556 250CYS O 7404 7.586 6.298 2.779 -0.9335 -0.0940 0.7581 251ARG N 7405 7.482 6.414 2.614 0.5015 -0.0031 0.4907 251ARG HN 7406 7.401 6.457 2.576 0.1655 -1.2774 -0.3102 251ARG CA 7407 7.604 6.423 2.524 0.6239 0.0894 0.2068 251ARG HA 7408 7.691 6.406 2.585 -0.2350 -0.0728 1.4188 251ARG CB 7409 7.601 6.311 2.415 0.5579 -0.2586 0.9007 251ARG HB1 7410 7.601 6.208 2.458 -0.7143 -1.2992 -1.4154 251ARG HB2 7411 7.696 6.305 2.358 1.0998 -2.4076 1.9011 251ARG CG 7412 7.480 6.315 2.314 -0.0248 -0.6689 -0.3158 251ARG HG1 7413 7.475 6.423 2.287 -2.9911 -0.6236 0.0709 251ARG HG2 7414 7.386 6.290 2.368 -0.0649 -1.7322 -0.8322 251ARG CD 7415 7.469 6.213 2.193 -0.4405 -0.7782 -0.1906 251ARG HD1 7416 7.569 6.213 2.144 -0.6476 0.8248 -0.6577 251ARG HD2 7417 7.393 6.255 2.125 -0.7481 -0.2972 0.4481 251ARG NE 7418 7.440 6.070 2.242 0.1945 -0.0965 -0.0396 251ARG HE 7419 7.518 6.026 2.288 1.1770 0.0424 -1.5175 251ARG CZ 7420 7.319 6.023 2.266 0.0255 -0.5944 -0.1430 251ARG NH1 7421 7.211 6.093 2.233 -0.2228 0.2011 -0.4458 251ARG HH11 7422 7.119 6.054 2.237 -1.4214 2.9196 0.9547 251ARG HH12 7423 7.211 6.164 2.162 -1.7624 1.0731 0.3798 251ARG NH2 7424 7.302 5.913 2.331 0.2344 0.2175 0.1779 251ARG HH21 7425 7.384 5.856 2.338 0.1619 0.2481 1.5132 251ARG HH22 7426 7.210 5.879 2.352 1.1117 -3.5246 -1.2133 251ARG C 7427 7.622 6.564 2.461 -0.4969 -0.2735 0.4536 251ARG O 7428 7.525 6.629 2.419 -0.4390 -0.0470 0.3021 252LEU N 7429 7.746 6.600 2.430 -0.5865 -0.5573 -0.3543 252LEU HN 7430 7.812 6.532 2.462 0.1334 0.0866 -0.4495 252LEU CA 7431 7.797 6.731 2.381 -0.5453 0.0556 0.1140 252LEU HA 7432 7.722 6.809 2.380 1.0202 1.6271 0.2042 252LEU CB 7433 7.912 6.789 2.475 -0.6910 -0.6081 -0.9387 252LEU HB1 7434 7.992 6.712 2.479 0.0984 0.0494 -2.9450 252LEU HB2 7435 7.874 6.812 2.577 3.3005 1.1352 0.3766 252LEU CG 7436 7.995 6.913 2.423 0.3669 0.2773 -0.2681 252LEU HG 7437 8.032 6.887 2.321 1.3782 -1.6125 0.5235 252LEU CD1 7438 7.911 7.040 2.408 -0.0577 -0.5727 -0.3547 252LEU HD11 7439 7.830 7.021 2.334 -1.2506 -1.0827 1.0330 252LEU HD12 7440 7.969 7.127 2.372 0.7254 -0.7664 0.4134 252LEU HD13 7441 7.873 7.068 2.509 2.9161 0.9202 0.4802 252LEU CD2 7442 8.123 6.944 2.497 -0.1358 -0.0265 -0.4098 252LEU HD21 7443 8.093 6.986 2.595 -2.7229 1.3441 -1.6726 252LEU HD22 7444 8.183 7.017 2.439 -0.4783 -0.6237 -1.5478 252LEU HD23 7445 8.180 6.852 2.521 1.7593 1.6826 2.0467 252LEU C 7446 7.857 6.710 2.241 0.1401 0.0751 -0.3535 252LEU O 7447 7.942 6.619 2.226 -0.3567 -0.0971 0.3718 253PHE N 7448 7.819 6.795 2.144 0.1638 0.3276 0.5418 253PHE HN 7449 7.760 6.872 2.167 -0.8440 -0.8622 2.2312 253PHE CA 7450 7.855 6.795 2.006 -0.2679 0.8435 0.8278 253PHE HA 7451 7.927 6.716 1.989 0.1614 0.7183 3.0176 253PHE CB 7452 7.737 6.773 1.899 -0.0166 -0.2892 0.0776 253PHE HB1 7453 7.777 6.767 1.796 -2.1074 4.5876 -1.2937 253PHE HB2 7454 7.673 6.864 1.897 -1.2831 -1.1487 0.0932 253PHE CG 7455 7.647 6.657 1.921 -0.3374 0.2803 -0.4507 253PHE CD1 7456 7.525 6.665 1.994 1.0291 -0.2296 0.1957 253PHE HD1 7457 7.502 6.758 2.044 0.3044 -0.2264 -0.1192 253PHE CE1 7458 7.428 6.560 1.989 -0.8576 0.0521 -0.5357 253PHE HE1 7459 7.331 6.567 2.035 -1.6312 1.7848 -2.3231 253PHE CZ 7460 7.453 6.442 1.915 0.6738 0.5129 -0.4537 253PHE HZ 7461 7.380 6.363 1.906 2.0308 -0.7572 -0.7207 253PHE CD2 7462 7.672 6.529 1.862 0.1263 0.0491 -0.2572 253PHE HD2 7463 7.759 6.516 1.800 0.0377 0.8030 -0.5555 253PHE CE2 7464 7.576 6.433 1.856 0.0324 1.2269 0.3190 253PHE HE2 7465 7.601 6.344 1.800 1.0897 0.7578 1.4810 253PHE C 7466 7.920 6.930 1.984 -0.2460 -0.0197 0.5884 253PHE O 7467 7.875 7.028 2.047 -0.2609 0.0542 0.2923 254ASP N 7468 8.025 6.947 1.899 0.1274 0.9146 0.6540 254ASP HN 7469 8.067 6.863 1.866 -2.1756 -0.6426 1.4073 254ASP CA 7470 8.077 7.070 1.845 0.7344 -0.3965 -0.4255 254ASP HA 7471 8.012 7.153 1.867 0.7174 -0.6820 0.6620 254ASP CB 7472 8.223 7.118 1.906 0.8025 0.3666 -0.2119 254ASP HB1 7473 8.297 7.041 1.878 1.0903 0.9461 -1.0821 254ASP HB2 7474 8.213 7.133 2.016 0.7543 3.7245 -0.5602 254ASP CG 7475 8.272 7.250 1.851 -0.6987 0.1150 0.9946 254ASP OD1 7476 8.389 7.288 1.900 -0.0364 -0.1877 0.3500 254ASP OD2 7477 8.201 7.316 1.778 -0.3425 -0.2004 0.1270 254ASP C 7478 8.067 7.061 1.690 -0.6286 0.3111 0.5364 254ASP O 7479 8.104 6.969 1.624 -0.7085 -0.4260 -0.0925 255LEU N 7480 8.021 7.168 1.621 -0.0074 0.0570 -0.6049 255LEU HN 7481 7.994 7.247 1.675 -1.8747 0.2033 -1.6893 255LEU CA 7482 8.017 7.202 1.488 0.6007 0.6293 0.9232 255LEU HA 7483 7.964 7.123 1.437 0.1721 0.9745 0.8302 255LEU CB 7484 7.935 7.326 1.470 -0.6477 -0.3458 0.1897 255LEU HB1 7485 7.954 7.355 1.364 2.3914 2.1936 1.2864 255LEU HB2 7486 7.965 7.412 1.533 0.2887 0.4408 -1.2583 255LEU CG 7487 7.786 7.315 1.467 0.2763 0.0263 -0.1672 255LEU HG 7488 7.748 7.420 1.468 -0.2246 -0.1511 -0.3675 255LEU CD1 7489 7.737 7.230 1.344 0.4849 -0.0085 0.4935 255LEU HD11 7490 7.776 7.125 1.350 1.5404 0.4331 2.3321 255LEU HD12 7491 7.765 7.295 1.259 -1.8780 -0.3305 -0.5882 255LEU HD13 7492 7.627 7.218 1.349 0.1292 1.5508 -1.9507 255LEU CD2 7493 7.732 7.251 1.601 -0.1578 -1.0153 0.1559 255LEU HD21 7494 7.764 7.145 1.604 1.1559 -0.6181 0.4542 255LEU HD22 7495 7.622 7.265 1.595 0.0657 0.4489 -1.4259 255LEU HD23 7496 7.772 7.303 1.690 0.7989 -1.4936 0.0194 255LEU C 7497 8.149 7.215 1.418 1.0163 0.8875 -0.9593 255LEU O 7498 8.176 7.177 1.305 0.5568 0.0346 0.1405 256ARG N 7499 8.248 7.263 1.496 -0.2279 -0.1770 -0.1464 256ARG HN 7500 8.231 7.265 1.594 -1.7611 -1.4496 -0.3480 256ARG CA 7501 8.372 7.294 1.445 -0.1436 0.1749 0.0435 256ARG HA 7502 8.351 7.357 1.360 -1.1604 -0.0067 0.1521 256ARG CB 7503 8.451 7.388 1.542 -0.0342 -0.4032 -0.4116 256ARG HB1 7504 8.551 7.387 1.492 0.3779 -1.1671 0.4085 256ARG HB2 7505 8.466 7.345 1.643 0.1162 2.7937 1.0454 256ARG CG 7506 8.388 7.529 1.545 0.2092 0.5684 0.7899 256ARG HG1 7507 8.277 7.529 1.547 -0.0907 1.4782 -3.8675 256ARG HG2 7508 8.408 7.573 1.445 -0.8830 -0.8806 -0.0977 256ARG CD 7509 8.452 7.633 1.641 -0.5023 0.0728 -0.5053 256ARG HD1 7510 8.387 7.722 1.633 -2.4864 -1.3390 -0.8725 256ARG HD2 7511 8.562 7.649 1.634 -0.0740 -1.0102 2.2292 256ARG NE 7512 8.424 7.579 1.779 0.3069 -0.2202 0.6289 256ARG HE 7513 8.384 7.488 1.790 1.0633 -0.8398 -1.2446 256ARG CZ 7514 8.416 7.659 1.885 -0.0090 0.4814 0.0710 256ARG NH1 7515 8.426 7.786 1.881 0.4646 -0.7583 -0.9097 256ARG HH11 7516 8.414 7.845 1.961 0.1594 -0.9484 -0.8119 256ARG HH12 7517 8.461 7.838 1.803 -2.1272 2.1840 -0.3509 256ARG NH2 7518 8.400 7.608 2.009 0.5845 0.1070 0.8032 256ARG HH21 7519 8.368 7.515 2.026 -1.1959 0.9319 2.4451 256ARG HH22 7520 8.390 7.680 2.079 -1.0089 1.4277 -0.6945 256ARG C 7521 8.450 7.166 1.414 -0.2612 0.2914 0.1044 256ARG O 7522 8.534 7.165 1.327 0.3980 0.2254 0.4777 257ALA N 7523 8.432 7.061 1.491 0.0527 0.0204 -0.3417 257ALA HN 7524 8.381 7.072 1.576 2.2915 0.7682 0.9671 257ALA CA 7525 8.479 6.930 1.453 -0.3975 0.2009 0.5028 257ALA HA 7526 8.563 6.932 1.386 1.2705 -4.5999 2.0374 257ALA CB 7527 8.513 6.875 1.591 -0.1285 0.5821 -0.5420 257ALA HB1 7528 8.545 6.771 1.570 -0.5023 0.6368 -1.4533 257ALA HB2 7529 8.427 6.861 1.660 0.4106 1.7798 0.4094 257ALA HB3 7530 8.593 6.923 1.650 1.2447 -1.6665 -0.4789 257ALA C 7531 8.375 6.845 1.376 0.0312 0.0222 -0.2514 257ALA O 7532 8.418 6.746 1.323 0.0425 -0.1819 -0.6649 258ASP N 7533 8.242 6.890 1.382 -0.2709 0.3146 -0.5917 258ASP HN 7534 8.232 6.978 1.428 1.4672 0.6164 -0.7322 258ASP CA 7535 8.126 6.825 1.316 -0.6320 -0.6122 -0.1670 258ASP HA 7536 8.041 6.890 1.317 0.7596 1.2817 1.3322 258ASP CB 7537 8.161 6.803 1.170 0.0882 0.2711 0.4574 258ASP HB1 7538 8.199 6.701 1.150 0.9767 -0.0901 3.4968 258ASP HB2 7539 8.229 6.880 1.127 0.9737 -0.2750 0.8729 258ASP CG 7540 8.030 6.804 1.074 0.2352 0.9964 0.6015 258ASP OD1 7541 7.919 6.842 1.122 0.4012 -0.5643 0.5251 258ASP OD2 7542 8.046 6.761 0.959 -0.4232 0.4998 -0.0004 258ASP C 7543 8.074 6.699 1.388 -0.3842 0.7685 -0.5646 258ASP O 7544 7.982 6.630 1.345 0.3022 -0.2700 -0.3722 259GLN N 7545 8.117 6.675 1.514 -0.6377 0.1869 -0.3624 259GLN HN 7546 8.166 6.747 1.562 1.1981 1.3220 -3.6278 259GLN CA 7547 8.122 6.549 1.582 0.0803 0.9067 -0.2023 259GLN HA 7548 8.042 6.498 1.530 -1.1845 2.4639 0.1345 259GLN CB 7549 8.263 6.481 1.559 0.0798 0.3445 0.4552 259GLN HB1 7550 8.257 6.391 1.624 -1.1573 0.0035 -0.0952 259GLN HB2 7551 8.335 6.543 1.617 -1.0718 0.7512 1.4921 259GLN CG 7552 8.309 6.450 1.420 -0.0642 0.4155 -0.2250 259GLN HG1 7553 8.405 6.395 1.414 -1.5009 -2.1104 -1.5214 259GLN HG2 7554 8.315 6.546 1.364 -1.9975 0.1055 -1.0110 259GLN CD 7555 8.211 6.372 1.333 0.3894 -0.0643 0.2679 259GLN OE1 7556 8.199 6.414 1.215 -0.2184 -0.0099 1.1348 259GLN NE2 7557 8.123 6.277 1.384 -0.9833 -0.2190 -0.2178 259GLN HE21 7558 8.047 6.257 1.322 -0.0795 -3.1506 -0.5355 259GLN HE22 7559 8.132 6.235 1.475 -1.0668 -1.8313 -0.9050 259GLN C 7560 8.082 6.557 1.730 -0.1490 0.4164 0.1679 259GLN O 7561 8.098 6.656 1.799 -0.6221 -0.0434 -0.0940 260GLU N 7562 8.024 6.445 1.778 0.5100 -0.3457 -0.4281 260GLU HN 7563 8.005 6.371 1.714 0.1814 -0.2943 -0.3900 260GLU CA 7564 8.012 6.420 1.927 -0.0142 -0.1702 0.7434 260GLU HA 7565 7.957 6.501 1.973 -2.1124 0.1811 -2.1216 260GLU CB 7566 7.936 6.295 1.964 -0.0585 -0.5291 0.3140 260GLU HB1 7567 7.840 6.282 1.909 1.1976 -0.7280 -1.9282 260GLU HB2 7568 7.906 6.315 2.069 -0.2952 0.0352 0.1430 260GLU CG 7569 8.011 6.162 1.953 0.7251 0.1297 0.2164 260GLU HG1 7570 8.119 6.163 1.978 0.5656 -2.6626 1.2978 260GLU HG2 7571 8.012 6.126 1.848 -1.7896 1.5081 -0.3670 260GLU CD 7572 7.949 6.053 2.043 -0.4804 -0.1083 -0.6444 260GLU OE1 7573 7.833 6.015 2.027 0.3751 -0.1748 -0.9673 260GLU OE2 7574 8.020 6.002 2.136 -0.4158 0.4642 -0.1141 260GLU C 7575 8.147 6.424 2.001 0.1607 -0.2950 -0.1813 260GLU O 7576 8.246 6.367 1.951 0.0937 -0.0001 -0.2789 261LEU N 7577 8.148 6.484 2.121 -0.1176 0.2203 -1.1263 261LEU HN 7578 8.062 6.518 2.159 0.8645 -0.4974 2.0483 261LEU CA 7579 8.270 6.503 2.197 0.1275 0.3686 -0.7625 261LEU HA 7580 8.352 6.449 2.151 -1.2894 -3.4209 0.7144 261LEU CB 7581 8.302 6.643 2.233 -0.9154 -0.3763 0.5818 261LEU HB1 7582 8.398 6.640 2.289 -1.9323 1.9631 2.6009 261LEU HB2 7583 8.225 6.686 2.300 -0.6556 -0.2738 0.8190 261LEU CG 7584 8.329 6.745 2.122 -0.6601 0.2372 -0.2823 261LEU HG 7585 8.242 6.747 2.054 1.1792 -2.8865 -3.0850 261LEU CD1 7586 8.350 6.882 2.192 0.0240 0.3318 -0.2864 261LEU HD11 7587 8.443 6.898 2.251 0.3470 0.2811 -0.7792 261LEU HD12 7588 8.262 6.915 2.251 -1.4408 -0.8537 -1.7082 261LEU HD13 7589 8.350 6.953 2.107 -0.5277 1.4053 0.5820 261LEU CD2 7590 8.447 6.701 2.036 0.0782 0.2418 0.6238 261LEU HD21 7591 8.475 6.760 1.946 2.6116 -1.4210 0.1969 261LEU HD22 7592 8.414 6.602 1.997 -0.6411 0.2762 1.1485 261LEU HD23 7593 8.539 6.684 2.096 1.0279 -0.4909 -0.9407 261LEU C 7594 8.251 6.404 2.319 -0.5209 0.6386 0.2530 261LEU O 7595 8.269 6.286 2.308 0.1141 -0.1560 -0.4064 262MET N 7596 8.219 6.454 2.440 0.6362 -0.6467 -0.2598 262MET HN 7597 8.212 6.551 2.460 -0.8961 -0.9159 0.7120 262MET CA 7598 8.197 6.385 2.565 0.1739 -0.5103 -0.1692 262MET HA 7599 8.262 6.299 2.571 -0.0857 -0.6188 1.3108 262MET CB 7600 8.225 6.485 2.680 0.5436 -0.0962 -0.3086 262MET HB1 7601 8.186 6.436 2.772 0.2858 1.5690 0.5217 262MET HB2 7602 8.172 6.582 2.669 -1.7911 -1.4114 -1.3842 262MET CG 7603 8.373 6.525 2.708 -0.0922 0.1175 0.4675 262MET HG1 7604 8.430 6.435 2.739 0.4504 0.7207 1.2922 262MET HG2 7605 8.369 6.580 2.805 -0.7009 0.0332 0.4961 262MET SD 7606 8.472 6.617 2.579 -0.4472 -0.2222 0.1526 262MET CE 7607 8.623 6.626 2.678 0.5532 -0.0418 -0.8908 262MET HE1 7608 8.702 6.692 2.635 -0.2462 0.2450 -1.9494 262MET HE2 7609 8.671 6.527 2.688 -1.1274 -1.1200 -2.8476 262MET HE3 7610 8.601 6.672 2.777 1.5406 0.7127 -1.0027 262MET C 7611 8.059 6.327 2.581 -0.3034 -0.6166 0.5339 262MET O 7612 7.964 6.382 2.527 0.0230 0.2174 -0.0697 263THR N 7613 8.041 6.229 2.668 0.4917 0.2326 -0.2592 263THR HN 7614 8.115 6.192 2.724 -0.9080 -0.4817 1.1950 263THR CA 7615 7.910 6.168 2.699 0.4227 -0.2828 -1.0280 263THR HA 7616 7.851 6.256 2.681 1.3309 0.1557 -1.9411 263THR CB 7617 7.878 6.033 2.633 0.3200 -0.6107 -0.1016 263THR HB 7618 7.961 5.961 2.647 1.7011 0.5934 -1.6486 263THR OG1 7619 7.871 6.060 2.495 0.6558 0.0524 -0.0507 263THR HG1 7620 7.956 6.100 2.474 0.6635 -0.0499 -0.2156 263THR CG2 7621 7.738 5.970 2.657 -0.0910 0.4553 0.1851 263THR HG21 7622 7.665 6.052 2.637 -0.4335 0.3016 0.7813 263THR HG22 7623 7.736 5.940 2.764 -0.7044 -0.4156 -0.0566 263THR HG23 7624 7.721 5.882 2.591 -1.8611 0.3449 0.7437 263THR C 7625 7.910 6.145 2.846 -0.0791 -0.4120 -0.0303 263THR O 7626 7.997 6.070 2.899 0.6462 0.0588 0.4014 264TYR N 7627 7.811 6.213 2.917 -0.9461 0.0875 0.0078 264TYR HN 7628 7.746 6.270 2.868 -2.1933 -2.3411 -1.3187 264TYR CA 7629 7.773 6.206 3.053 -0.2641 -0.8061 -0.1342 264TYR HA 7630 7.856 6.175 3.115 0.5205 0.8016 -0.3313 264TYR CB 7631 7.733 6.344 3.108 -0.1871 -0.4904 -0.2948 264TYR HB1 7632 7.752 6.338 3.218 0.2613 0.5432 -0.3029 264TYR HB2 7633 7.628 6.363 3.076 -0.1786 0.4658 0.2207 264TYR CG 7634 7.813 6.454 3.035 0.0641 0.3504 0.0535 264TYR CD1 7635 7.950 6.481 3.072 -0.2446 0.2330 -0.1437 264TYR HD1 7636 8.004 6.416 3.140 -0.6294 0.0126 -0.0401 264TYR CE1 7637 8.029 6.569 3.003 0.6466 -0.1021 -0.1508 264TYR HE1 7638 8.133 6.574 3.032 0.2834 3.1369 1.0968 264TYR CZ 7639 7.962 6.649 2.904 -0.2978 0.1087 -0.3757 264TYR OH 7640 8.038 6.738 2.827 0.2423 -0.3376 0.2266 264TYR HH 7641 8.133 6.726 2.840 0.3408 0.2215 0.0252 264TYR CD2 7642 7.749 6.540 2.942 -0.4601 0.0386 1.0125 264TYR HD2 7643 7.642 6.535 2.930 -0.2991 -0.9544 -0.2101 264TYR CE2 7644 7.833 6.635 2.874 0.0587 0.0316 -0.6117 264TYR HE2 7645 7.789 6.700 2.800 -0.2052 0.1635 -0.3412 264TYR C 7646 7.669 6.093 3.070 0.5718 -0.1691 0.5430 264TYR O 7647 7.551 6.103 3.037 -0.0211 0.4188 0.3612 265SER N 7648 7.715 5.974 3.104 0.2372 -0.1242 -0.7633 265SER HN 7649 7.812 5.971 3.127 -0.2789 0.0188 1.6961 265SER CA 7650 7.639 5.850 3.109 0.3252 0.6802 0.2471 265SER HA 7651 7.542 5.876 3.149 0.0516 1.0197 -0.6113 265SER CB 7652 7.629 5.769 2.972 -0.3809 0.4648 0.7075 265SER HB1 7653 7.733 5.738 2.948 -0.2624 1.4672 -0.1796 265SER HB2 7654 7.588 5.841 2.897 -3.3731 -1.6032 0.2116 265SER OG 7655 7.544 5.658 2.985 0.0127 -0.6427 0.3477 265SER HG1 7656 7.460 5.679 2.943 0.9709 -0.5031 -1.5836 265SER C 7657 7.706 5.762 3.211 -0.7633 -0.4810 0.1427 265SER O 7658 7.828 5.742 3.196 0.8797 -0.7693 -0.2536 266HSD N 7659 7.634 5.709 3.310 0.1369 0.2169 -0.0766 266HSD HN 7660 7.536 5.727 3.309 0.0314 -0.3491 -0.1177 266HSD CA 7661 7.685 5.613 3.410 -0.0360 -0.3294 0.3907 266HSD HA 7662 7.784 5.583 3.379 -0.0241 -2.2485 2.0292 266HSD CB 7663 7.701 5.687 3.544 -0.6679 -0.1702 -0.6461 266HSD HB1 7664 7.604 5.703 3.596 0.3248 3.6752 0.3422 266HSD HB2 7665 7.733 5.791 3.524 -0.6842 0.2775 1.4604 266HSD ND1 7666 7.933 5.658 3.628 -0.3791 -0.2447 -0.2641 266HSD HD1 7667 7.978 5.719 3.563 1.2582 -1.2366 -0.1126 266HSD CG 7668 7.799 5.621 3.632 -0.3950 0.6954 -0.8905 266HSD CE1 7669 7.990 5.605 3.740 -0.4844 -0.7271 -0.1199 266HSD HE1 7670 8.094 5.633 3.759 -1.0478 0.8006 0.9086 266HSD NE2 7671 7.909 5.535 3.811 -0.3665 -0.1374 0.1388 266HSD CD2 7672 7.787 5.544 3.742 0.4171 0.4514 -0.6657 266HSD HD2 7673 7.697 5.506 3.789 0.6901 1.8182 1.0589 266HSD C 7674 7.603 5.490 3.431 0.3193 -0.4968 -0.8287 266HSD O 7675 7.486 5.487 3.405 0.9504 -0.1730 -0.0110 267ASP N 7676 7.670 5.391 3.487 -0.0156 0.1411 -0.1641 267ASP HN 7677 7.769 5.392 3.498 0.2361 -1.2013 -1.8587 267ASP CA 7678 7.608 5.275 3.545 -0.0396 0.0375 -0.1855 267ASP HA 7679 7.550 5.233 3.465 -2.4068 1.6781 0.5572 267ASP CB 7680 7.708 5.158 3.598 -0.1207 0.1190 -0.3443 267ASP HB1 7681 7.649 5.064 3.606 1.0351 -0.8053 -2.0861 267ASP HB2 7682 7.748 5.187 3.697 -2.5751 -0.4955 0.9179 267ASP CG 7683 7.816 5.119 3.494 0.2329 -0.7437 0.1442 267ASP OD1 7684 7.915 5.054 3.537 0.7923 0.3281 -0.4658 267ASP OD2 7685 7.797 5.142 3.370 0.1333 0.1326 0.6837 267ASP C 7686 7.501 5.309 3.657 -0.9399 0.5199 -0.4837 267ASP O 7687 7.502 5.412 3.727 -0.5828 0.0434 -0.3065 268ASN N 7688 7.395 5.229 3.668 0.0458 0.0451 -0.0009 268ASN HN 7689 7.385 5.148 3.611 1.1478 0.2417 -0.5073 268ASN CA 7690 7.286 5.247 3.764 -0.2474 0.3940 0.4383 268ASN HA 7691 7.216 5.166 3.751 0.7274 -0.3786 -0.1189 268ASN CB 7692 7.326 5.223 3.905 0.2505 -0.0258 0.1710 268ASN HB1 7693 7.250 5.228 3.987 1.0369 -0.9125 0.9757 268ASN HB2 7694 7.408 5.296 3.922 0.4696 -0.1041 -0.5119 268ASN CG 7695 7.395 5.083 3.914 -0.8239 -0.6766 -0.5133 268ASN OD1 7696 7.511 5.076 3.926 -0.4870 -0.1750 0.3215 268ASN ND2 7697 7.318 4.976 3.911 0.2909 0.3028 -0.8119 268ASN HD21 7698 7.373 4.894 3.926 0.6134 0.6778 0.0760 268ASN HD22 7699 7.218 4.978 3.901 0.1657 -1.0193 -0.1019 268ASN C 7700 7.199 5.370 3.749 -0.0520 -0.6840 -0.4284 268ASN O 7701 7.143 5.422 3.851 -0.1689 -0.2726 0.2113 269ILE N 7702 7.181 5.422 3.635 0.1415 -0.7589 0.6752 269ILE HN 7703 7.227 5.385 3.555 1.3643 -0.6861 1.3282 269ILE CA 7704 7.084 5.527 3.606 0.2941 -0.6265 0.1194 269ILE HA 7705 7.024 5.559 3.690 0.8262 0.3894 0.1195 269ILE CB 7706 7.159 5.647 3.551 -0.4280 0.8272 -0.0182 269ILE HB 7707 7.200 5.621 3.451 -0.3606 -1.4808 0.5524 269ILE CG2 7708 7.056 5.763 3.537 -0.2546 0.8259 -0.5193 269ILE HG21 7709 6.965 5.744 3.477 -2.3302 0.3898 2.5632 269ILE HG22 7710 7.100 5.855 3.493 -0.4943 1.5418 0.6720 269ILE HG23 7711 7.026 5.791 3.641 1.9274 -1.0728 0.7103 269ILE CG1 7712 7.283 5.683 3.645 -0.5177 -0.4225 0.5366 269ILE HG11 7713 7.367 5.611 3.638 -1.0774 -1.4340 3.0850 269ILE HG12 7714 7.259 5.658 3.751 -1.3809 0.0779 0.4676 269ILE CD 7715 7.325 5.833 3.629 -0.1205 -0.3086 -0.3693 269ILE HD1 7716 7.412 5.857 3.694 -0.7339 2.4022 -0.4428 269ILE HD2 7717 7.248 5.908 3.656 -0.9400 -2.0192 2.4293 269ILE HD3 7718 7.358 5.851 3.525 1.0244 0.0103 0.0316 269ILE C 7719 6.991 5.467 3.500 0.7730 -0.4438 0.1531 269ILE O 7720 7.035 5.391 3.417 0.0620 0.8857 -0.1875 270ILE N 7721 6.859 5.507 3.485 0.4831 0.1128 0.1090 270ILE HN 7722 6.815 5.576 3.542 -2.4555 -2.2806 1.0046 270ILE CA 7723 6.763 5.444 3.398 0.8154 0.0591 -0.1101 270ILE HA 7724 6.814 5.377 3.331 1.6983 1.0120 -0.4119 270ILE CB 7725 6.674 5.355 3.481 0.5326 -0.3670 0.0774 270ILE HB 7726 6.639 5.420 3.563 -1.3652 -1.1584 -0.0624 270ILE CG2 7727 6.555 5.304 3.405 -0.2710 -0.2456 -0.3631 270ILE HG21 7728 6.495 5.383 3.356 -1.3100 -0.1750 0.9559 270ILE HG22 7729 6.487 5.245 3.470 -0.5965 0.1844 -0.3089 270ILE HG23 7730 6.586 5.231 3.327 1.8455 -0.8294 0.9398 270ILE CG1 7731 6.743 5.230 3.550 0.0236 -0.3669 0.3247 270ILE HG11 7732 6.849 5.248 3.576 -0.1411 -0.1131 0.8326 270ILE HG12 7733 6.747 5.153 3.470 -0.5148 0.1942 -0.2529 270ILE CD 7734 6.686 5.187 3.695 -0.6009 -0.6869 -0.3402 270ILE HD1 7735 6.645 5.275 3.749 1.0556 -0.0362 -0.0811 270ILE HD2 7736 6.770 5.158 3.761 -0.4316 -0.3743 -0.4138 270ILE HD3 7737 6.615 5.102 3.691 -1.8746 0.3353 -0.0816 270ILE C 7738 6.684 5.553 3.319 0.0662 -0.5611 -0.4110 270ILE O 7739 6.681 5.562 3.195 -0.4659 -0.5768 -0.3616 271CYS N 7740 6.618 5.632 3.407 0.1734 0.0954 0.4453 271CYS HN 7741 6.643 5.605 3.500 1.6889 0.7429 0.2679 271CYS CA 7742 6.512 5.731 3.381 -0.5657 0.3777 -0.1810 271CYS HA 7743 6.452 5.686 3.304 -0.5456 1.4485 -0.8316 271CYS CB 7744 6.434 5.769 3.509 -0.9616 0.3326 0.1908 271CYS HB1 7745 6.344 5.831 3.494 -0.6795 0.8889 0.7563 271CYS HB2 7746 6.506 5.816 3.580 -1.2261 -0.2174 0.8409 271CYS SG 7747 6.373 5.619 3.594 0.3418 -0.2539 -0.0500 271CYS HG1 7748 6.462 5.599 3.690 0.6017 -1.0808 -0.4574 271CYS C 7749 6.564 5.854 3.315 -0.7234 -0.7053 0.2068 271CYS O 7750 6.649 5.926 3.367 -0.3161 0.9366 -0.0404 272GLY N 7751 6.504 5.890 3.208 -0.2666 0.2741 0.4683 272GLY HN 7752 6.430 5.836 3.169 2.0865 -2.4466 -0.5920 272GLY CA 7753 6.538 6.008 3.122 0.2109 0.3041 0.4286 272GLY HA1 7754 6.455 6.027 3.056 -0.6319 2.5083 1.9849 272GLY HA2 7755 6.620 5.970 3.064 0.5501 1.5063 0.0803 272GLY C 7756 6.570 6.144 3.182 -0.0173 0.4434 0.3536 272GLY O 7757 6.543 6.189 3.296 -0.0173 0.1600 -0.0922 273ILE N 7758 6.636 6.235 3.105 0.3394 0.2888 -0.2442 273ILE HN 7759 6.686 6.206 3.023 1.6081 -0.9513 0.9038 273ILE CA 7760 6.667 6.372 3.139 0.4983 0.0492 0.0584 273ILE HA 7761 6.699 6.367 3.243 0.2903 2.1758 0.2722 273ILE CB 7762 6.770 6.435 3.043 -0.2960 0.9050 0.1208 273ILE HB 7763 6.723 6.429 2.942 0.4722 -0.9936 -0.1673 273ILE CG2 7764 6.783 6.581 3.077 -0.4019 0.2095 0.5502 273ILE HG21 7765 6.693 6.642 3.053 -1.0158 0.3211 2.9069 273ILE HG22 7766 6.858 6.629 3.009 0.4493 -0.7391 0.7967 273ILE HG23 7767 6.817 6.587 3.182 0.8743 -0.2141 0.1879 273ILE CG1 7768 6.896 6.354 3.042 -0.7074 0.2196 0.7198 273ILE HG11 7769 6.977 6.411 2.990 -0.9623 0.7575 0.8983 273ILE HG12 7770 6.887 6.250 3.004 0.8688 -1.1916 3.8299 273ILE CD 7771 6.954 6.320 3.177 -1.0875 0.2176 -0.6425 273ILE HD1 7772 7.052 6.269 3.170 -1.2000 0.0638 -1.1653 273ILE HD2 7773 6.884 6.260 3.239 -1.0214 0.5859 -0.2122 273ILE HD3 7774 6.962 6.416 3.233 -1.8761 0.7454 -1.3995 273ILE C 7775 6.531 6.448 3.132 0.1277 0.4360 -0.3993 273ILE O 7776 6.450 6.415 3.048 0.0219 -0.2440 -0.9106 274THR N 7777 6.503 6.541 3.219 -0.0142 -0.5549 0.1918 274THR HN 7778 6.571 6.555 3.291 -1.6237 0.8614 1.5275 274THR CA 7779 6.389 6.629 3.231 0.6701 -0.2101 0.1807 274THR HA 7780 6.310 6.595 3.166 0.9185 -0.2202 -0.1188 274THR CB 7781 6.319 6.639 3.365 -0.3952 -0.5414 0.6407 274THR HB 7782 6.241 6.717 3.358 0.7341 0.4694 -4.9721 274THR OG1 7783 6.420 6.687 3.456 0.5797 0.3559 -0.1866 274THR HG1 7784 6.370 6.723 3.530 -1.0047 0.8987 -1.4603 274THR CG2 7785 6.266 6.502 3.399 -0.0564 0.0396 -0.4255 274THR HG21 7786 6.348 6.428 3.388 0.7355 0.7114 0.6779 274THR HG22 7787 6.191 6.473 3.322 1.4915 1.0940 -2.4051 274THR HG23 7788 6.229 6.501 3.504 -0.5019 0.6160 -0.5735 274THR C 7789 6.438 6.762 3.180 0.6102 -0.2363 0.6378 274THR O 7790 6.377 6.826 3.087 -0.1339 0.1194 -0.9867 275SER N 7791 6.552 6.811 3.227 0.3463 0.4749 0.0296 275SER HN 7792 6.595 6.760 3.302 0.6101 -0.5424 -0.7905 275SER CA 7793 6.602 6.946 3.200 -0.1126 1.1062 0.2913 275SER HA 7794 6.593 6.964 3.094 1.6597 1.9020 0.2473 275SER CB 7795 6.525 7.046 3.286 -0.3729 -0.6487 0.2851 275SER HB1 7796 6.551 7.027 3.393 -0.9501 1.0879 0.7732 275SER HB2 7797 6.415 7.033 3.285 -0.4119 -1.7686 3.7932 275SER OG 7798 6.556 7.186 3.266 0.1415 -0.2437 -0.0807 275SER HG1 7799 6.517 7.196 3.179 0.1851 -0.0965 -0.0842 275SER C 7800 6.749 6.960 3.231 0.8230 0.7582 0.6004 275SER O 7801 6.803 6.890 3.315 0.5679 0.1426 -0.1639 276VAL N 7802 6.814 7.043 3.150 0.2490 0.3214 -0.2234 276VAL HN 7803 6.772 7.110 3.090 1.1653 1.7492 0.6728 276VAL CA 7804 6.956 7.041 3.149 -0.4000 -0.1077 0.2470 276VAL HA 7805 6.986 7.021 3.251 -0.5462 -1.4345 0.0491 276VAL CB 7806 7.005 6.921 3.069 -0.1362 0.4943 -0.6118 276VAL HB 7807 6.930 6.840 3.079 0.6986 -0.2739 -0.3858 276VAL CG1 7808 6.993 6.955 2.921 0.2152 -0.6815 -0.3367 276VAL HG11 7809 7.028 7.057 2.892 -2.4694 0.4885 0.2493 276VAL HG12 7810 6.887 6.967 2.889 0.0611 -1.6278 -0.1991 276VAL HG13 7811 7.037 6.877 2.856 -2.0671 -1.9782 -0.4329 276VAL CG2 7812 7.146 6.872 3.105 -0.2219 0.0778 0.8174 276VAL HG21 7813 7.168 6.850 3.211 0.0675 -0.1280 0.7165 276VAL HG22 7814 7.211 6.955 3.070 1.6950 -1.2637 1.0822 276VAL HG23 7815 7.160 6.787 3.035 1.8166 2.2183 -1.5735 276VAL C 7816 7.015 7.173 3.108 0.1402 0.5794 0.1567 276VAL O 7817 6.958 7.241 3.023 -0.0487 -0.5264 0.4501 277SER N 7818 7.133 7.220 3.158 -0.2518 0.2490 0.1585 277SER HN 7819 7.187 7.147 3.200 -0.3232 -1.0273 -1.8080 277SER CA 7820 7.195 7.352 3.131 -0.1035 0.4018 0.9300 277SER HA 7821 7.193 7.358 3.024 -0.4781 1.5449 0.9879 277SER CB 7822 7.123 7.484 3.183 -0.4057 0.9424 0.5497 277SER HB1 7823 7.143 7.502 3.291 2.3745 2.7834 -0.1637 277SER HB2 7824 7.013 7.478 3.169 -0.1073 -0.0138 -1.8817 277SER OG 7825 7.165 7.600 3.109 0.2003 -0.1685 0.1043 277SER HG1 7826 7.115 7.597 3.027 0.4877 2.3526 -0.2466 277SER C 7827 7.340 7.360 3.178 -0.5219 0.6277 0.4615 277SER O 7828 7.391 7.266 3.240 0.0210 1.2413 -0.0590 278PHE N 7829 7.407 7.466 3.146 0.4609 0.1392 0.0095 278PHE HN 7830 7.355 7.538 3.101 0.9307 -0.6105 -1.8663 278PHE CA 7831 7.548 7.493 3.166 -0.3504 0.5389 0.2701 278PHE HA 7832 7.592 7.407 3.215 -0.1104 0.2610 -0.4189 278PHE CB 7833 7.627 7.510 3.030 0.2736 -0.8068 -0.0391 278PHE HB1 7834 7.727 7.557 3.042 0.1917 -1.2136 2.9973 278PHE HB2 7835 7.568 7.583 2.971 -0.8833 -1.7521 -0.0847 278PHE CG 7836 7.647 7.376 2.960 0.4128 0.2798 -0.4967 278PHE CD1 7837 7.764 7.300 2.981 -0.1227 -0.3690 0.9539 278PHE HD1 7838 7.838 7.325 3.057 1.2183 0.5645 -0.5930 278PHE CE1 7839 7.796 7.193 2.902 0.8657 0.5496 -0.0846 278PHE HE1 7840 7.884 7.137 2.928 -1.2523 -2.7335 0.5675 278PHE CZ 7841 7.718 7.170 2.785 0.7889 0.6014 -0.4869 278PHE HZ 7842 7.735 7.096 2.709 0.2005 1.2549 -1.2638 278PHE CD2 7843 7.563 7.332 2.858 0.6003 0.3192 0.1892 278PHE HD2 7844 7.476 7.394 2.843 -1.1430 -1.2828 2.7863 278PHE CE2 7845 7.597 7.244 2.768 -0.0700 0.7219 0.3705 278PHE HE2 7846 7.533 7.230 2.683 -1.9631 -1.1315 1.9852 278PHE C 7847 7.574 7.609 3.257 0.1474 1.0515 -0.2228 278PHE O 7848 7.521 7.717 3.259 -0.2583 0.3948 -0.0229 279SER N 7849 7.663 7.588 3.361 -0.1330 -0.3505 0.6586 279SER HN 7850 7.693 7.496 3.385 -0.7681 -0.7399 0.0230 279SER CA 7851 7.730 7.695 3.429 -0.2905 -0.4873 -0.9791 279SER HA 7852 7.650 7.755 3.471 -1.6706 -2.9731 0.1342 279SER CB 7853 7.801 7.640 3.550 -0.5163 0.0390 0.5026 279SER HB1 7854 7.903 7.604 3.525 -1.3806 -0.3787 -2.8456 279SER HB2 7855 7.742 7.559 3.597 -0.2503 -0.5920 -0.2367 279SER OG 7856 7.815 7.729 3.656 0.6302 0.1327 -1.2639 279SER HG1 7857 7.907 7.749 3.674 0.3445 -0.8113 1.8000 279SER C 7858 7.829 7.775 3.332 0.0002 -0.0890 -0.2020 279SER O 7859 7.882 7.718 3.238 0.5215 -0.3025 0.3033 280LYS N 7860 7.862 7.901 3.361 0.0015 0.1056 0.3020 280LYS HN 7861 7.837 7.936 3.450 -1.3350 0.5342 -0.2196 280LYS CA 7862 7.944 7.988 3.281 -0.8872 0.1249 0.2851 280LYS HA 7863 7.894 8.007 3.187 1.3652 2.0137 -0.6236 280LYS CB 7864 7.957 8.122 3.360 0.1375 0.1704 -0.6184 280LYS HB1 7865 8.047 8.181 3.331 -1.8393 3.1977 -1.0253 280LYS HB2 7866 7.977 8.099 3.467 0.0105 0.7824 -0.4598 280LYS CG 7867 7.831 8.216 3.337 0.1631 0.5400 0.5521 280LYS HG1 7868 7.825 8.296 3.414 -1.2527 0.9953 -0.0071 280LYS HG2 7869 7.740 8.153 3.346 -0.8980 2.2385 2.7938 280LYS CD 7870 7.846 8.292 3.199 -0.3066 0.4036 0.0457 280LYS HD1 7871 7.834 8.219 3.115 2.0056 -1.3465 1.1245 280LYS HD2 7872 7.945 8.341 3.203 -0.1765 0.1044 0.7792 280LYS CE 7873 7.737 8.398 3.170 -0.4969 -0.3977 0.3150 280LYS HE1 7874 7.769 8.467 3.088 -0.0434 -1.2377 -0.2335 280LYS HE2 7875 7.714 8.460 3.259 -0.0206 -0.2628 0.3494 280LYS NZ 7876 7.622 8.333 3.125 -0.7839 0.1132 -0.0474 280LYS HZ1 7877 7.620 8.274 3.039 -0.9502 -0.8939 0.6233 280LYS HZ2 7878 7.545 8.401 3.107 0.0343 0.8272 -0.8971 280LYS HZ3 7879 7.590 8.264 3.197 -0.6711 0.7125 0.5841 280LYS C 7880 8.080 7.943 3.240 -0.2122 0.2196 0.2108 280LYS O 7881 8.139 7.988 3.141 0.3014 0.0912 -0.3460 281SER N 7882 8.148 7.859 3.320 0.6433 0.0556 0.2912 281SER HN 7883 8.113 7.823 3.406 -0.2782 -1.2022 -0.5673 281SER CA 7884 8.270 7.796 3.270 0.3138 0.2872 0.4431 281SER HA 7885 8.337 7.871 3.232 1.4407 -1.2308 -0.6699 281SER CB 7886 8.338 7.719 3.389 -0.2503 0.1969 0.1791 281SER HB1 7887 8.367 7.798 3.462 1.8710 0.8579 -1.2863 281SER HB2 7888 8.435 7.677 3.355 0.3826 1.6271 0.1585 281SER OG 7889 8.248 7.632 3.456 -0.5648 -0.0544 0.3831 281SER HG1 7890 8.203 7.687 3.521 -0.4017 2.1061 -1.2295 281SER C 7891 8.246 7.702 3.159 -0.1961 -0.0013 0.8395 281SER O 7892 8.333 7.670 3.080 -0.1790 0.3220 0.4633 282GLY N 7893 8.126 7.648 3.145 0.8305 -0.3202 0.2455 282GLY HN 7894 8.048 7.696 3.182 -0.7046 -0.7025 -2.2379 282GLY CA 7895 8.087 7.534 3.060 0.4215 0.0846 0.7560 282GLY HA1 7896 8.139 7.534 2.965 -0.1576 -0.7938 0.4323 282GLY HA2 7897 7.979 7.528 3.062 0.4078 0.3711 1.5919 282GLY C 7898 8.136 7.406 3.121 -1.1824 0.0283 -0.3020 282GLY O 7899 8.142 7.300 3.059 -1.1245 -0.4629 0.8267 283ARG N 7900 8.187 7.406 3.249 -0.1870 0.3527 -0.0416 283ARG HN 7901 8.197 7.488 3.305 1.9508 -0.0477 0.2440 283ARG CA 7902 8.242 7.285 3.312 -0.1445 -0.0805 -0.3073 283ARG HA 7903 8.269 7.211 3.238 2.4893 0.8079 -0.3261 283ARG CB 7904 8.374 7.323 3.386 -0.2644 0.2499 -0.2814 283ARG HB1 7905 8.346 7.380 3.477 1.8415 -1.0336 1.2658 283ARG HB2 7906 8.435 7.376 3.310 0.2630 -0.8146 -0.6177 283ARG CG 7907 8.445 7.201 3.449 0.7221 0.4744 -0.2658 283ARG HG1 7908 8.442 7.114 3.379 -1.6397 1.6006 -1.6865 283ARG HG2 7909 8.379 7.182 3.536 1.6277 0.6768 0.4805 283ARG CD 7910 8.589 7.223 3.505 -0.0605 -0.0813 0.1418 283ARG HD1 7911 8.576 7.305 3.579 1.7961 -0.2014 0.6428 283ARG HD2 7912 8.647 7.232 3.411 -1.9494 0.8285 -0.9997 283ARG NE 7913 8.624 7.106 3.581 0.6352 -0.0787 0.1797 283ARG HE 7914 8.564 7.026 3.580 -1.1070 1.1405 1.2969 283ARG CZ 7915 8.748 7.070 3.613 0.0593 -0.4086 -0.0712 283ARG NH1 7916 8.849 7.155 3.587 -0.5058 -0.2463 0.0246 283ARG HH11 7917 8.835 7.247 3.551 -0.1598 -0.5312 -0.8747 283ARG HH12 7918 8.940 7.113 3.595 0.5935 2.3437 3.2749 283ARG NH2 7919 8.775 6.952 3.664 -0.7142 0.7694 -0.1073 283ARG HH21 7920 8.695 6.909 3.707 -0.4856 -0.1967 -0.6292 283ARG HH22 7921 8.862 6.919 3.700 -0.7436 0.6346 -0.1579 283ARG C 7922 8.145 7.215 3.406 0.1086 -0.6519 -0.5484 283ARG O 7923 8.148 7.099 3.439 -0.5452 0.3176 0.3841 284LEU N 7924 8.046 7.292 3.456 0.3052 -0.0977 -0.4235 284LEU HN 7925 8.047 7.392 3.449 0.3208 -0.1289 -0.8391 284LEU CA 7926 7.944 7.239 3.546 0.4931 -0.0024 0.3167 284LEU HA 7927 7.964 7.135 3.568 -3.2386 -0.4935 2.1553 284LEU CB 7928 7.911 7.313 3.673 -0.3184 -0.6700 -0.4552 284LEU HB1 7929 7.835 7.263 3.737 -0.8872 0.2371 -0.4045 284LEU HB2 7930 7.870 7.415 3.653 0.3771 -0.3478 -0.2714 284LEU CG 7931 8.032 7.348 3.764 -0.9212 -0.1893 0.0232 284LEU HG 7932 8.096 7.405 3.694 -0.5941 -1.1011 -0.4379 284LEU CD1 7933 7.986 7.434 3.884 -0.5174 0.6338 0.7006 284LEU HD11 7934 7.923 7.519 3.848 -0.2599 0.9497 0.9791 284LEU HD12 7935 8.071 7.473 3.944 0.7985 -0.4932 -0.3815 284LEU HD13 7936 7.919 7.375 3.950 -0.7045 -0.3546 -0.3447 284LEU CD2 7937 8.103 7.226 3.811 -0.4696 0.5086 0.5768 284LEU HD21 7938 8.030 7.166 3.870 -0.6661 -1.1551 -1.2854 284LEU HD22 7939 8.194 7.243 3.873 0.1817 -1.2899 0.1707 284LEU HD23 7940 8.131 7.167 3.722 -1.1157 0.7542 0.2012 284LEU C 7941 7.811 7.238 3.473 0.7750 -0.2936 -0.0049 284LEU O 7942 7.746 7.332 3.429 0.5106 0.0070 0.3264 285LEU N 7943 7.765 7.115 3.458 -0.0099 0.3178 0.0168 285LEU HN 7944 7.819 7.034 3.479 0.3154 1.0197 2.1302 285LEU CA 7945 7.648 7.078 3.383 -0.5713 0.0718 0.1201 285LEU HA 7946 7.604 7.163 3.333 -2.1435 -0.8035 -0.0413 285LEU CB 7947 7.678 6.984 3.265 0.8298 0.3745 -0.1427 285LEU HB1 7948 7.734 6.904 3.317 1.2997 0.6932 -0.1529 285LEU HB2 7949 7.753 7.033 3.200 1.7267 -1.6345 -0.6994 285LEU CG 7950 7.550 6.921 3.193 -0.5233 -0.9103 0.0550 285LEU HG 7951 7.455 6.975 3.213 0.7886 1.4200 0.3654 285LEU CD1 7952 7.568 6.933 3.040 -0.2369 0.2448 0.3481 285LEU HD11 7953 7.671 6.900 3.014 0.7576 0.6585 3.3927 285LEU HD12 7954 7.571 7.039 3.005 -0.3846 0.0199 -0.3634 285LEU HD13 7955 7.489 6.874 2.988 -1.3329 0.3765 1.7964 285LEU CD2 7956 7.531 6.781 3.238 0.5191 -0.1733 -0.5281 285LEU HD21 7957 7.487 6.789 3.340 -0.3171 2.6579 -1.0277 285LEU HD22 7958 7.619 6.714 3.229 -0.7803 -2.2660 1.2586 285LEU HD23 7959 7.452 6.734 3.175 0.2882 1.2867 -1.3657 285LEU C 7960 7.537 7.038 3.486 -0.3268 -0.3900 0.2706 285LEU O 7961 7.560 6.949 3.563 1.4013 0.1446 -0.0244 286LEU N 7962 7.421 7.104 3.482 0.2497 -0.2856 0.5445 286LEU HN 7963 7.404 7.172 3.411 1.2895 0.0716 0.6189 286LEU CA 7964 7.313 7.081 3.567 -0.3252 -0.2691 -0.3949 286LEU HA 7965 7.344 7.027 3.656 -0.6941 2.6100 1.6126 286LEU CB 7966 7.258 7.222 3.613 -0.1264 -0.4037 0.0144 286LEU HB1 7967 7.157 7.208 3.657 -0.1417 -2.0455 -0.4491 286LEU HB2 7968 7.250 7.297 3.531 0.7600 -1.1336 -0.7659 286LEU CG 7969 7.349 7.297 3.709 -0.8206 0.4844 -0.6213 286LEU HG 7970 7.447 7.244 3.707 -2.0208 -1.8462 -0.6410 286LEU CD1 7971 7.383 7.446 3.678 0.3548 -0.1957 0.0977 286LEU HD11 7972 7.295 7.513 3.671 -2.1019 -2.6243 3.7323 286LEU HD12 7973 7.436 7.446 3.581 -0.1310 2.7072 -0.2460 286LEU HD13 7974 7.452 7.481 3.758 0.0547 2.6972 -0.8110 286LEU CD2 7975 7.296 7.288 3.855 0.0033 0.1970 0.7792 286LEU HD21 7976 7.358 7.334 3.935 -0.2593 2.3622 -0.1993 286LEU HD22 7977 7.290 7.179 3.876 3.0520 -1.4419 -4.7455 286LEU HD23 7978 7.199 7.341 3.866 -0.2624 -0.1780 0.2599 286LEU C 7979 7.211 6.995 3.487 0.0805 0.7311 0.1746 286LEU O 7980 7.157 7.039 3.386 -0.6740 0.0334 0.0791 287ALA N 7981 7.187 6.866 3.533 1.1871 -0.3826 0.1125 287ALA HN 7982 7.239 6.832 3.610 1.3192 -0.8701 -0.1867 287ALA CA 7983 7.096 6.771 3.469 -0.0941 -0.5957 0.0446 287ALA HA 7984 7.060 6.824 3.383 1.0528 -1.3050 -0.9061 287ALA CB 7985 7.157 6.636 3.434 -0.9804 -0.0837 -0.4001 287ALA HB1 7986 7.214 6.589 3.517 1.5049 0.2481 -1.8279 287ALA HB2 7987 7.235 6.650 3.356 -0.2866 2.3191 0.6293 287ALA HB3 7988 7.079 6.576 3.383 -0.7050 -1.0071 0.2201 287ALA C 7989 6.987 6.733 3.569 -0.1657 -0.2365 0.6825 287ALA O 7990 7.023 6.709 3.684 0.0419 -0.1982 0.1681 288GLY N 7991 6.858 6.731 3.538 0.1404 0.2166 0.5187 288GLY HN 7992 6.841 6.757 3.443 -3.0236 -3.2611 -0.1374 288GLY CA 7993 6.743 6.670 3.604 -0.4790 -0.6807 -0.4804 288GLY HA1 7994 6.660 6.737 3.588 1.1209 1.7321 0.7693 288GLY HA2 7995 6.759 6.664 3.710 1.9096 -0.1198 -0.7581 288GLY C 7996 6.697 6.546 3.542 -0.0713 -0.0205 -0.5224 288GLY O 7997 6.701 6.533 3.418 0.0341 0.5736 0.1175 289TYR N 7998 6.651 6.451 3.628 0.0505 -0.7687 -0.2859 289TYR HN 7999 6.671 6.476 3.722 -0.7630 1.8486 -0.7385 289TYR CA 8000 6.623 6.315 3.592 0.2917 0.6395 -0.0253 289TYR HA 8001 6.627 6.300 3.485 0.6707 -1.4743 0.2393 289TYR CB 8002 6.720 6.211 3.653 0.6090 -0.6268 -0.1481 289TYR HB1 8003 6.669 6.117 3.624 -2.5106 0.6271 0.7937 289TYR HB2 8004 6.723 6.200 3.764 0.8482 -1.3795 -0.2203 289TYR CG 8005 6.859 6.224 3.603 0.6263 -0.1739 0.3041 289TYR CD1 8006 6.944 6.324 3.655 0.8068 -0.1020 -0.0165 289TYR HD1 8007 6.918 6.387 3.738 -1.1996 -0.9683 0.0522 289TYR CE1 8008 7.075 6.336 3.614 0.5545 0.6663 -0.0424 289TYR HE1 8009 7.145 6.403 3.662 1.3546 0.2985 -0.6756 289TYR CZ 8010 7.119 6.264 3.503 -0.1659 -0.0142 0.7006 289TYR OH 8011 7.252 6.292 3.452 0.4182 -0.2048 -0.4253 289TYR HH 8012 7.257 6.250 3.366 0.6791 1.6030 -1.3449 289TYR CD2 8013 6.910 6.146 3.497 -0.1847 -0.2988 -0.5928 289TYR HD2 8014 6.839 6.093 3.435 -0.8759 1.5935 -1.5202 289TYR CE2 8015 7.031 6.171 3.443 -0.0192 0.4886 -0.1701 289TYR HE2 8016 7.070 6.119 3.357 -1.5908 1.7552 -1.7435 289TYR C 8017 6.478 6.291 3.628 -0.7625 -0.1037 0.4306 289TYR O 8018 6.420 6.335 3.727 -0.7307 -0.0839 -0.7230 290ASP N 8019 6.409 6.228 3.541 -0.4460 0.1507 0.8708 290ASP HN 8020 6.447 6.199 3.453 -0.4858 -1.6960 1.4306 290ASP CA 8021 6.271 6.189 3.543 0.3905 0.0789 -0.6572 290ASP HA 8022 6.218 6.279 3.568 -0.0926 -0.1480 -0.8500 290ASP CB 8023 6.225 6.149 3.399 -0.6048 -0.3970 0.2712 290ASP HB1 8024 6.234 6.045 3.361 -2.1672 -0.0695 -1.1311 290ASP HB2 8025 6.274 6.211 3.321 -0.1397 1.0231 1.6471 290ASP CG 8026 6.077 6.177 3.393 0.9305 0.0132 -0.2003 290ASP OD1 8027 6.020 6.259 3.474 0.2412 0.6046 0.0769 290ASP OD2 8028 6.005 6.116 3.309 0.0665 0.1789 -0.1824 290ASP C 8029 6.223 6.083 3.647 0.0872 0.2027 0.0190 290ASP O 8030 6.140 6.002 3.621 0.0647 0.3033 -0.4458 291ASP N 8031 6.278 6.093 3.773 0.2605 0.1822 0.1998 291ASP HN 8032 6.337 6.169 3.799 -1.8891 1.6017 1.1575 291ASP CA 8033 6.256 5.990 3.879 -0.3476 -0.4876 0.0212 291ASP HA 8034 6.154 5.955 3.868 0.3077 -2.2111 -0.9617 291ASP CB 8035 6.354 5.862 3.846 0.4064 -0.0132 0.1419 291ASP HB1 8036 6.438 5.899 3.783 -0.0508 -1.9405 -1.6784 291ASP HB2 8037 6.287 5.797 3.787 -1.1682 1.2501 0.4376 291ASP CG 8038 6.396 5.773 3.959 0.7008 -0.2810 -0.8976 291ASP OD1 8039 6.296 5.729 4.023 0.5531 -0.2977 -0.4112 291ASP OD2 8040 6.519 5.739 3.982 0.3171 0.0520 0.0916 291ASP C 8041 6.280 6.062 4.012 -0.6869 0.6490 -0.5672 291ASP O 8042 6.201 6.063 4.104 -0.2400 0.0938 -0.5945 292PHE N 8043 6.409 6.117 4.040 0.0119 -0.0190 0.4096 292PHE HN 8044 6.473 6.113 3.964 -0.8500 2.0941 -0.5005 292PHE CA 8045 6.424 6.197 4.159 -0.3644 -0.1497 -0.0157 292PHE HA 8046 6.351 6.276 4.167 0.9319 1.2809 -1.5128 292PHE CB 8047 6.427 6.118 4.293 0.1015 -0.1228 0.2891 292PHE HB1 8048 6.517 6.054 4.302 1.6254 2.0795 2.0245 292PHE HB2 8049 6.339 6.051 4.297 -0.7373 0.9001 -0.4907 292PHE CG 8050 6.445 6.202 4.425 0.5480 -0.1303 0.7789 292PHE CD1 8051 6.561 6.214 4.486 0.0928 0.6584 0.1498 292PHE HD1 8052 6.649 6.163 4.450 0.0083 0.7634 -0.2111 292PHE CE1 8053 6.576 6.284 4.614 0.2416 0.0705 0.1193 292PHE HE1 8054 6.670 6.298 4.665 1.0413 -1.2553 -0.9028 292PHE CZ 8055 6.464 6.336 4.676 -0.5466 0.0647 -0.3538 292PHE HZ 8056 6.458 6.386 4.771 1.2140 -2.6865 1.3523 292PHE CD2 8057 6.330 6.261 4.488 0.2123 -0.1582 -0.6648 292PHE HD2 8058 6.230 6.247 4.450 -0.5925 -2.6723 2.0225 292PHE CE2 8059 6.335 6.325 4.607 0.4761 -0.3769 0.4396 292PHE HE2 8060 6.260 6.391 4.649 -1.0147 -0.4062 -2.0175 292PHE C 8061 6.549 6.279 4.154 0.4924 0.6732 0.8711 292PHE O 8062 6.545 6.398 4.185 -0.1458 -0.1476 0.0601 293ASN N 8063 6.662 6.225 4.110 -0.1665 0.2311 -0.4099 293ASN HN 8064 6.666 6.133 4.071 0.1543 -0.1586 0.5332 293ASN CA 8065 6.781 6.303 4.111 -0.6031 0.0542 -0.6211 293ASN HA 8066 6.798 6.334 4.213 -0.1555 0.7355 -0.8959 293ASN CB 8067 6.909 6.212 4.074 -0.2595 0.0291 0.3946 293ASN HB1 8068 7.004 6.268 4.064 -0.6980 0.9455 1.2604 293ASN HB2 8069 6.892 6.149 3.983 0.0418 -1.1464 1.1337 293ASN CG 8070 6.927 6.107 4.183 0.1066 0.1543 0.1382 293ASN OD1 8071 6.945 5.991 4.159 0.0857 0.0898 -0.6860 293ASN ND2 8072 6.932 6.159 4.308 -0.1648 -0.7724 -0.0567 293ASN HD21 8073 6.967 6.098 4.380 2.9338 -2.7764 -2.9245 293ASN HD22 8074 6.899 6.251 4.329 3.0556 1.2376 -2.7671 293ASN C 8075 6.790 6.422 4.013 0.0149 -0.8723 -0.1888 293ASN O 8076 6.742 6.424 3.901 0.2916 -0.3399 -0.1873 294CYS N 8077 6.863 6.522 4.064 0.2877 -0.4157 0.1929 294CYS HN 8078 6.871 6.533 4.163 -0.6462 0.8528 0.1540 294CYS CA 8079 6.940 6.616 3.990 -0.5099 0.4051 0.8066 294CYS HA 8080 6.930 6.602 3.883 2.6309 -1.0643 0.6147 294CYS CB 8081 6.882 6.755 4.016 1.3135 -0.2940 0.6994 294CYS HB1 8082 6.890 6.781 4.123 -0.3620 -0.4765 0.8865 294CYS HB2 8083 6.774 6.743 3.992 1.6073 -2.2670 0.2095 294CYS SG 8084 6.947 6.889 3.907 -0.0279 0.5439 -0.2616 294CYS HG1 8085 6.910 6.837 3.791 -0.2257 1.1142 -0.4606 294CYS C 8086 7.083 6.606 4.032 0.2419 -0.5625 -0.5874 294CYS O 8087 7.106 6.585 4.150 -0.4131 -0.3108 -0.2005 295ASN N 8088 7.170 6.626 3.938 -0.2167 0.5158 0.0488 295ASN HN 8089 7.147 6.665 3.849 -0.4534 0.3008 0.0118 295ASN CA 8090 7.310 6.606 3.957 -0.9330 0.5923 -0.3429 295ASN HA 8091 7.337 6.596 4.061 -1.4611 2.8135 0.0653 295ASN CB 8092 7.362 6.477 3.885 -0.1845 0.2496 0.6507 295ASN HB1 8093 7.471 6.478 3.863 -0.3423 2.3598 -0.2968 295ASN HB2 8094 7.309 6.465 3.788 1.8000 -0.7901 -0.3845 295ASN CG 8095 7.325 6.355 3.962 -0.6727 -0.4359 0.4833 295ASN OD1 8096 7.246 6.278 3.908 -0.5254 -0.3676 0.7381 295ASN ND2 8097 7.394 6.331 4.075 -0.4190 -0.0336 -0.2333 295ASN HD21 8098 7.374 6.250 4.130 0.0747 1.0032 1.5748 295ASN HD22 8099 7.447 6.402 4.122 -0.0539 -0.4429 -0.0239 295ASN C 8100 7.378 6.721 3.889 -0.3833 0.4774 -0.8403 295ASN O 8101 7.346 6.766 3.784 0.6521 0.0009 0.3893 296VAL N 8102 7.485 6.770 3.954 0.1866 0.0211 0.0543 296VAL HN 8103 7.516 6.725 4.038 0.7972 -0.2277 -0.2984 296VAL CA 8104 7.575 6.866 3.906 -0.8646 0.3867 -0.7614 296VAL HA 8105 7.536 6.914 3.818 -0.2340 -1.8938 -2.3486 296VAL CB 8106 7.630 6.952 4.026 0.7300 -0.3844 -0.6283 296VAL HB 8107 7.701 6.890 4.085 1.2703 0.4221 -0.4065 296VAL CG1 8108 7.708 7.072 3.960 1.4453 0.5161 -0.8631 296VAL HG11 8109 7.639 7.126 3.892 1.2037 0.0482 -0.9924 296VAL HG12 8110 7.795 7.035 3.902 3.3842 3.1474 0.1397 296VAL HG13 8111 7.747 7.143 4.036 0.2447 0.9818 -0.6580 296VAL CG2 8112 7.508 7.008 4.110 0.2458 0.3007 0.0075 296VAL HG21 8113 7.456 6.928 4.167 -0.9805 0.3270 -1.0236 296VAL HG22 8114 7.435 7.048 4.037 -2.7276 -2.4372 1.2120 296VAL HG23 8115 7.552 7.079 4.184 2.4193 0.4322 -1.3175 296VAL C 8116 7.691 6.781 3.851 -0.3615 -0.3052 0.1747 296VAL O 8117 7.750 6.696 3.917 -0.0609 0.0315 0.6739 297TRP N 8118 7.730 6.788 3.722 -0.1656 -0.0520 -0.1842 297TRP HN 8119 7.677 6.850 3.664 0.4925 0.8790 0.1762 297TRP CA 8120 7.836 6.714 3.648 -0.6051 0.0788 -0.4087 297TRP HA 8121 7.868 6.629 3.706 1.3600 -1.3910 -3.3809 297TRP CB 8122 7.792 6.655 3.512 -0.8768 0.2113 -0.4977 297TRP HB1 8123 7.880 6.614 3.458 0.8519 0.4535 1.9684 297TRP HB2 8124 7.745 6.730 3.444 0.9910 -0.0122 -2.1322 297TRP CG 8125 7.680 6.555 3.522 -0.1703 0.3026 0.0128 297TRP CD1 8126 7.545 6.564 3.549 0.4046 -1.2122 -0.3779 297TRP HD1 8127 7.478 6.648 3.562 0.9349 -0.9083 0.4675 297TRP NE1 8128 7.481 6.451 3.536 -0.1009 0.0781 -0.3647 297TRP HE1 8129 7.386 6.435 3.520 -1.0373 0.2801 3.8366 297TRP CE2 8130 7.573 6.352 3.513 0.0105 -0.6144 -0.3512 297TRP CD2 8131 7.699 6.410 3.508 -0.5122 -0.6107 -1.2140 297TRP CE3 8132 7.814 6.326 3.490 0.1136 -0.3106 -0.5294 297TRP HE3 8133 7.910 6.373 3.477 0.2513 -0.5260 -0.3222 297TRP CZ3 8134 7.794 6.186 3.482 -0.4868 0.3587 -0.5747 297TRP HZ3 8135 7.881 6.125 3.465 -0.2816 0.6062 -0.4313 297TRP CZ2 8136 7.553 6.220 3.510 -0.0967 -0.5911 -0.2238 297TRP HZ2 8137 7.455 6.177 3.522 -0.2461 0.1652 1.5245 297TRP CH2 8138 7.663 6.134 3.487 0.1827 0.3307 -0.3734 297TRP HH2 8139 7.634 6.032 3.469 -0.8045 0.7612 -1.3652 297TRP C 8140 7.953 6.803 3.622 -0.4040 0.4697 -0.3664 297TRP O 8141 7.941 6.918 3.577 -0.0259 -0.3798 -0.2905 298ASP N 8142 8.071 6.744 3.646 0.0741 -0.0178 -0.3642 298ASP HN 8143 8.089 6.653 3.683 1.4778 0.2715 -0.2632 298ASP CA 8144 8.194 6.793 3.596 -0.0403 -0.1868 0.5866 298ASP HA 8145 8.192 6.901 3.587 -0.3538 -0.2115 0.3302 298ASP CB 8146 8.305 6.763 3.696 0.3631 0.0162 0.4553 298ASP HB1 8147 8.325 6.655 3.679 0.4694 0.3120 -1.5553 298ASP HB2 8148 8.274 6.778 3.801 -1.2274 1.4722 -0.1694 298ASP CG 8149 8.442 6.822 3.667 -0.1812 0.4568 0.4647 298ASP OD1 8150 8.473 6.868 3.553 0.1106 -0.1669 -0.0602 298ASP OD2 8151 8.533 6.815 3.756 0.2190 0.6686 0.3625 298ASP C 8152 8.215 6.746 3.453 0.8476 0.4606 0.4161 298ASP O 8153 8.226 6.623 3.429 0.4175 -0.3768 -0.0567 299ALA N 8154 8.213 6.843 3.356 -0.5346 -0.7277 -1.1153 299ALA HN 8155 8.204 6.938 3.384 -0.7420 -0.6432 -1.4603 299ALA CA 8156 8.219 6.818 3.217 0.5803 -0.1821 0.6334 299ALA HA 8157 8.156 6.733 3.194 2.5592 -1.4558 -0.3856 299ALA CB 8158 8.174 6.941 3.136 -0.3764 -0.8401 0.1817 299ALA HB1 8159 8.169 6.915 3.028 0.3168 -0.6973 0.1109 299ALA HB2 8160 8.241 7.026 3.159 -1.9478 0.1870 1.1509 299ALA HB3 8161 8.071 6.968 3.168 -0.0462 -0.8692 1.3443 299ALA C 8162 8.361 6.775 3.173 -0.2168 -0.4927 0.3031 299ALA O 8163 8.383 6.705 3.075 -0.0782 0.0474 0.0764 300LEU N 8164 8.463 6.823 3.253 -0.1724 0.6442 -0.1217 300LEU HN 8165 8.439 6.858 3.343 -3.5260 0.6974 -0.9070 300LEU CA 8166 8.603 6.798 3.218 0.2929 0.2221 -0.2733 300LEU HA 8167 8.617 6.777 3.112 3.3740 -3.6941 0.6316 300LEU CB 8168 8.706 6.906 3.265 0.0938 -0.1875 0.4601 300LEU HB1 8169 8.809 6.866 3.255 -0.1172 -1.4124 2.5507 300LEU HB2 8170 8.698 6.911 3.376 -0.4752 -0.2252 0.4235 300LEU CG 8171 8.692 7.034 3.196 -0.5279 -0.8317 -0.4000 300LEU HG 8172 8.602 7.088 3.232 0.1790 1.1506 -1.4249 300LEU CD1 8173 8.814 7.127 3.214 -0.7518 0.5858 0.6837 300LEU HD11 8174 8.792 7.235 3.231 -0.3403 0.8100 -0.1147 300LEU HD12 8175 8.881 7.111 3.126 -0.5667 3.0083 0.2973 300LEU HD13 8176 8.873 7.098 3.304 0.9861 0.5176 -0.4285 300LEU CD2 8177 8.654 7.029 3.049 -0.8684 0.2169 0.7208 300LEU HD21 8178 8.726 6.961 3.000 -0.3670 2.1121 -1.3282 300LEU HD22 8179 8.658 7.129 3.002 1.7570 -0.4096 -0.5393 300LEU HD23 8180 8.551 6.991 3.028 -0.4058 -0.8033 0.2242 300LEU C 8181 8.637 6.663 3.266 0.1294 -0.0098 0.5703 300LEU O 8182 8.715 6.595 3.192 -0.0472 -0.2280 -0.2462 301LYS N 8183 8.582 6.617 3.379 -0.3466 -0.1101 -1.0491 301LYS HN 8184 8.539 6.679 3.444 -0.9435 -1.6115 0.0520 301LYS CA 8185 8.595 6.484 3.422 -0.9054 0.5286 0.4273 301LYS HA 8186 8.690 6.445 3.388 -0.4043 -1.1989 3.4348 301LYS CB 8187 8.586 6.474 3.570 -0.3917 -0.2925 -0.1054 301LYS HB1 8188 8.605 6.369 3.599 -0.3832 0.1105 1.4686 301LYS HB2 8189 8.482 6.500 3.600 0.0182 0.9045 0.3521 301LYS CG 8190 8.699 6.544 3.649 -1.0679 -0.2584 0.3149 301LYS HG1 8191 8.683 6.519 3.756 1.9843 0.9112 1.1411 301LYS HG2 8192 8.678 6.652 3.633 1.3715 0.1266 -0.8834 301LYS CD 8193 8.842 6.504 3.607 -0.2237 -0.1494 0.2947 301LYS HD1 8194 8.914 6.581 3.644 2.6535 -2.7913 0.6367 301LYS HD2 8195 8.864 6.498 3.498 0.3965 0.5570 0.3700 301LYS CE 8196 8.894 6.374 3.673 0.2500 -0.0213 0.1565 301LYS HE1 8197 8.834 6.288 3.636 1.3204 -0.6022 -0.2480 301LYS HE2 8198 8.886 6.373 3.784 1.9305 -0.2588 0.2881 301LYS NZ 8199 9.036 6.344 3.634 0.0091 0.2372 0.2794 301LYS HZ1 8200 9.094 6.428 3.654 1.1575 -1.1760 3.5288 301LYS HZ2 8201 9.041 6.327 3.532 -1.2327 0.7394 0.1235 301LYS HZ3 8202 9.081 6.264 3.684 0.7699 0.5603 0.1199 301LYS C 8203 8.497 6.384 3.364 -0.2469 -0.7856 -0.2636 301LYS O 8204 8.531 6.265 3.377 -0.1708 -0.3648 0.8406 302ALA N 8205 8.384 6.427 3.307 0.0666 -0.4416 0.5656 302ALA HN 8206 8.358 6.522 3.323 1.2754 0.2091 -1.0660 302ALA CA 8207 8.274 6.348 3.266 0.1924 0.1326 0.9090 302ALA HA 8208 8.195 6.417 3.239 0.1536 -0.7571 -1.4726 302ALA CB 8209 8.312 6.271 3.135 -0.3048 0.5669 -0.9264 302ALA HB1 8210 8.244 6.184 3.119 1.6061 -1.5098 1.2808 302ALA HB2 8211 8.416 6.232 3.132 0.0501 1.4570 -0.5519 302ALA HB3 8212 8.286 6.334 3.047 2.3688 0.6601 -1.7253 302ALA C 8213 8.222 6.261 3.378 -0.4843 -0.5130 0.0750 302ALA O 8214 8.210 6.140 3.364 0.0421 0.4348 0.5895 303ASP N 8215 8.194 6.319 3.499 0.1142 0.1850 0.0854 303ASP HN 8216 8.193 6.418 3.508 -0.8762 0.3638 -1.5003 303ASP CA 8217 8.165 6.249 3.622 -0.0857 -0.0160 0.3721 303ASP HA 8218 8.107 6.161 3.599 0.4935 -0.2098 -0.3946 303ASP CB 8219 8.303 6.195 3.683 0.1326 0.1361 -0.0999 303ASP HB1 8220 8.373 6.279 3.703 -1.2147 1.2068 0.2779 303ASP HB2 8221 8.345 6.136 3.599 -3.1476 0.3272 -2.0799 303ASP CG 8222 8.285 6.097 3.799 0.0703 -0.0939 0.2601 303ASP OD1 8223 8.172 6.047 3.818 -0.5869 -0.3586 0.1415 303ASP OD2 8224 8.386 6.068 3.872 1.1129 0.0730 -0.3814 303ASP C 8225 8.094 6.346 3.707 0.5237 0.3786 0.8416 303ASP O 8226 8.081 6.464 3.676 -0.1916 -0.1795 -0.0909 304ARG N 8227 8.026 6.296 3.817 -0.4988 0.1388 0.2885 304ARG HN 8228 8.040 6.198 3.826 3.3383 0.5261 0.4056 304ARG CA 8229 7.931 6.381 3.887 0.3583 -0.7009 -0.3977 304ARG HA 8230 7.888 6.451 3.817 -2.3478 0.9948 2.6400 304ARG CB 8231 7.813 6.300 3.951 -0.4436 -0.0767 -0.4815 304ARG HB1 8232 7.760 6.343 4.040 -1.9249 -2.4761 -0.1079 304ARG HB2 8233 7.872 6.210 3.977 1.4641 1.0898 -0.5772 304ARG CG 8234 7.702 6.266 3.845 -0.3123 -0.2401 -0.2728 304ARG HG1 8235 7.752 6.249 3.747 -1.9753 0.0383 -1.2032 304ARG HG2 8236 7.640 6.357 3.833 -0.6086 -0.6209 -1.8358 304ARG CD 8237 7.597 6.157 3.880 -0.0217 -0.0873 0.0169 304ARG HD1 8238 7.505 6.162 3.818 -0.6536 -0.7695 0.8814 304ARG HD2 8239 7.590 6.149 3.990 0.3219 -0.5454 0.0110 304ARG NE 8240 7.672 6.034 3.836 -0.3608 -0.0255 0.4135 304ARG HE 8241 7.751 6.038 3.775 -1.5634 1.5046 -1.1559 304ARG CZ 8242 7.658 5.914 3.890 0.5513 0.4904 -0.2413 304ARG NH1 8243 7.550 5.883 3.956 -0.1053 0.1453 0.5042 304ARG HH11 8244 7.468 5.940 3.959 0.1115 0.6331 -1.4450 304ARG HH12 8245 7.540 5.784 3.962 0.3372 0.0509 -0.2053 304ARG NH2 8246 7.744 5.817 3.861 0.1610 -0.6560 0.1661 304ARG HH21 8247 7.811 5.850 3.795 -0.5245 2.6390 0.9266 304ARG HH22 8248 7.749 5.741 3.926 0.9463 0.0747 0.9888 304ARG C 8249 8.007 6.462 3.984 0.2075 -0.0813 0.1733 304ARG O 8250 8.102 6.414 4.042 -0.0205 0.1852 -0.9121 305ALA N 8251 7.977 6.593 4.004 -0.3679 -0.6438 0.0904 305ALA HN 8252 7.901 6.643 3.963 -2.0652 -1.8172 1.5676 305ALA CA 8253 8.037 6.671 4.113 -0.1984 0.8033 1.1973 305ALA HA 8254 8.115 6.613 4.159 -1.6470 -0.3321 2.2984 305ALA CB 8255 8.108 6.801 4.059 0.1646 -0.1213 0.5371 305ALA HB1 8256 8.045 6.856 3.987 0.7258 -0.6880 -0.4113 305ALA HB2 8257 8.196 6.772 3.998 -0.7867 0.3257 -1.0919 305ALA HB3 8258 8.139 6.870 4.141 -0.0198 -0.7753 1.1747 305ALA C 8259 7.947 6.718 4.218 -0.4493 0.9894 0.5408 305ALA O 8260 7.982 6.794 4.304 0.2362 0.4116 0.2376 306GLY N 8261 7.820 6.668 4.224 -0.3666 0.3474 0.7506 306GLY HN 8262 7.779 6.614 4.151 0.3468 3.0447 -1.8370 306GLY CA 8263 7.723 6.715 4.311 -0.6755 -0.8237 -0.4311 306GLY HA1 8264 7.722 6.822 4.295 1.4131 -1.0475 -2.4546 306GLY HA2 8265 7.758 6.684 4.408 -0.3064 0.4336 -0.1395 306GLY C 8266 7.582 6.668 4.287 -0.6169 -0.2029 -0.0253 306GLY O 8267 7.551 6.627 4.175 -0.1613 0.6360 -0.4228 307VAL N 8268 7.499 6.670 4.391 -0.0547 -0.1143 -0.0533 307VAL HN 8269 7.528 6.717 4.474 -1.6498 1.2537 -0.2229 307VAL CA 8270 7.362 6.631 4.391 0.5510 -0.1672 -0.0757 307VAL HA 8271 7.329 6.596 4.295 0.3240 -1.0156 0.3021 307VAL CB 8272 7.325 6.523 4.487 -0.5007 -0.2020 -0.2893 307VAL HB 8273 7.387 6.526 4.579 -0.5628 -0.5528 -0.2331 307VAL CG1 8274 7.182 6.495 4.523 -0.1051 -0.0055 0.7861 307VAL HG11 8275 7.149 6.572 4.595 -0.7111 -0.1123 0.6275 307VAL HG12 8276 7.165 6.393 4.565 2.8203 -0.9047 0.0112 307VAL HG13 8277 7.113 6.506 4.436 0.4581 -0.6336 0.2436 307VAL CG2 8278 7.374 6.391 4.417 -0.0210 -0.5872 -0.4208 307VAL HG21 8279 7.354 6.306 4.486 1.2296 0.1387 0.8762 307VAL HG22 8280 7.481 6.398 4.389 -0.4187 -0.3711 -1.9863 307VAL HG23 8281 7.320 6.372 4.322 -1.8246 0.1780 0.3986 307VAL C 8282 7.281 6.761 4.426 0.0410 -0.4340 0.1458 307VAL O 8283 7.308 6.820 4.525 -0.0950 0.3146 -0.4651 308LEU N 8284 7.184 6.804 4.345 -0.1449 -0.7991 -0.1813 308LEU HN 8285 7.175 6.754 4.259 2.0479 -0.7280 -0.5141 308LEU CA 8286 7.105 6.925 4.372 0.2408 -0.7144 -0.4463 308LEU HA 8287 7.156 6.985 4.445 -2.1332 0.3705 0.4186 308LEU CB 8288 7.084 7.010 4.239 0.5224 0.0868 0.1904 308LEU HB1 8289 7.034 6.945 4.164 -0.0588 -0.0189 0.6600 308LEU HB2 8290 7.184 7.030 4.196 -0.4878 -1.3890 -3.1456 308LEU CG 8291 7.009 7.144 4.253 -0.4735 -0.0987 0.1865 308LEU HG 8292 6.903 7.128 4.282 -0.6229 0.6100 0.0562 308LEU CD1 8293 7.078 7.240 4.353 -0.2789 -0.1837 0.1495 308LEU HD11 8294 7.188 7.226 4.357 0.0045 1.5736 -0.6175 308LEU HD12 8295 7.046 7.216 4.456 3.0578 1.5532 1.7585 308LEU HD13 8296 7.048 7.343 4.324 0.4899 -0.4533 -1.8243 308LEU CD2 8297 7.015 7.215 4.117 0.2588 -0.1677 0.4734 308LEU HD21 8298 6.972 7.317 4.120 -0.8506 -0.4593 -2.2550 308LEU HD22 8299 6.958 7.156 4.042 -0.2817 1.4516 -0.4261 308LEU HD23 8300 7.118 7.218 4.075 -0.7525 -0.3057 -2.2180 308LEU C 8301 6.976 6.892 4.439 0.0021 -0.1565 -0.5299 308LEU O 8302 6.884 6.825 4.387 -0.2618 0.3484 0.2699 309ALA N 8303 6.977 6.913 4.571 -0.0401 0.1241 -0.1212 309ALA HN 8304 7.053 6.957 4.618 0.5251 -0.5342 -0.3991 309ALA CA 8305 6.883 6.849 4.666 -0.3939 -0.0622 0.0244 309ALA HA 8306 6.864 6.753 4.620 -0.5257 -0.2959 0.5634 309ALA CB 8307 6.947 6.839 4.804 -0.1901 -0.1136 0.1038 309ALA HB1 8308 6.880 6.783 4.873 -0.3605 0.4094 0.3678 309ALA HB2 8309 6.975 6.939 4.845 0.1202 -0.8099 1.6737 309ALA HB3 8310 7.038 6.776 4.791 0.8135 1.3442 -0.1524 309ALA C 8311 6.752 6.926 4.680 -0.0179 0.0735 0.7659 309ALA O 8312 6.695 6.991 4.590 -0.4804 0.0291 -0.0081 310GLY N 8313 6.692 6.928 4.801 -0.1852 -0.3423 0.3944 310GLY HN 8314 6.723 6.879 4.882 -2.1376 1.8435 2.5907 310GLY CA 8315 6.580 7.011 4.820 -0.1015 0.0956 -0.0285 310GLY HA1 8316 6.608 7.116 4.816 0.4549 0.0039 0.9340 310GLY HA2 8317 6.536 6.980 4.914 0.2076 -4.0008 -1.0610 310GLY C 8318 6.458 6.997 4.730 -0.7726 -0.6581 0.2309 310GLY O 8319 6.407 7.096 4.679 0.3919 0.2207 0.1721 311HSP N 8320 6.418 6.876 4.710 0.1898 -0.1245 0.2819 311HSP HN 8321 6.468 6.809 4.763 1.3916 1.4972 1.3118 311HSP CA 8322 6.296 6.850 4.638 0.6157 0.1579 -0.2001 311HSP HA 8323 6.226 6.930 4.657 0.5817 -0.1865 1.2569 311HSP CB 8324 6.311 6.849 4.488 0.2666 0.2345 0.1626 311HSP HB1 8325 6.337 6.952 4.459 -0.0864 0.8929 2.0168 311HSP HB2 8326 6.211 6.819 4.448 -0.7682 1.2659 1.8215 311HSP CD2 8327 6.396 6.627 4.401 -0.6208 0.5380 0.5476 311HSP HD2 8328 6.311 6.563 4.382 0.3574 -0.5044 -0.5211 311HSP CG 8329 6.406 6.753 4.441 0.3966 -0.1301 -0.2333 311HSP NE2 8330 6.524 6.587 4.382 0.3416 0.1657 0.0969 311HSP HE2 8331 6.547 6.501 4.335 -1.8437 -0.6833 0.4680 311HSP ND1 8332 6.539 6.781 4.445 0.0604 -0.5683 0.0188 311HSP HD1 8333 6.581 6.872 4.446 -0.1019 -0.4935 0.1417 311HSP CE1 8334 6.609 6.680 4.409 -0.1465 -0.1295 0.4049 311HSP HE1 8335 6.715 6.683 4.397 0.0286 2.3793 1.8897 311HSP C 8336 6.242 6.721 4.682 -0.5452 0.5296 -0.6079 311HSP O 8337 6.318 6.627 4.693 0.0188 0.2302 -0.1176 312ASP N 8338 6.109 6.715 4.697 0.2381 -0.6220 -0.3522 312ASP HN 8339 6.052 6.797 4.698 1.3318 0.2333 -2.1736 312ASP CA 8340 6.043 6.594 4.746 0.2958 -0.3345 0.0448 312ASP HA 8341 6.117 6.544 4.806 -0.3824 -0.0982 1.1070 312ASP CB 8342 5.919 6.628 4.833 -0.1916 0.1010 0.0782 312ASP HB1 8343 5.866 6.534 4.861 -0.6233 0.1469 -0.5666 312ASP HB2 8344 5.842 6.683 4.775 -0.4546 -3.6527 -3.6136 312ASP CG 8345 5.958 6.692 4.960 -0.6027 0.1994 -0.1762 312ASP OD1 8346 5.866 6.745 5.030 0.3817 -0.2605 -0.0608 312ASP OD2 8347 6.083 6.693 5.001 0.6781 0.1419 0.0158 312ASP C 8348 6.001 6.503 4.639 0.3644 -0.5645 -0.4555 312ASP O 8349 5.979 6.382 4.659 0.3192 0.4252 0.4374 313ASN N 8350 5.988 6.550 4.520 -0.7510 -0.0161 0.1834 313ASN HN 8351 6.004 6.646 4.500 1.8154 -0.7690 -2.0487 313ASN CA 8352 5.963 6.469 4.403 -0.1477 0.1447 -0.4882 313ASN HA 8353 5.992 6.365 4.418 -0.4508 0.1229 -0.0269 313ASN CB 8354 5.806 6.458 4.369 0.3956 0.3268 -0.2005 313ASN HB1 8355 5.784 6.393 4.282 -0.0317 1.7685 -1.2101 313ASN HB2 8356 5.760 6.553 4.333 -3.8681 -0.7619 1.7719 313ASN CG 8357 5.707 6.421 4.488 0.0241 0.2249 -0.3843 313ASN OD1 8358 5.617 6.492 4.525 0.0465 0.7849 -0.0257 313ASN ND2 8359 5.725 6.299 4.539 0.1563 0.5311 -0.3494 313ASN HD21 8360 5.792 6.243 4.490 0.5454 -0.0564 0.8307 313ASN HD22 8361 5.664 6.259 4.606 0.9904 -1.2361 -0.5859 313ASN C 8362 6.044 6.530 4.288 0.1630 -0.0579 -0.2661 313ASN O 8363 6.115 6.630 4.305 0.2217 -0.0898 -0.6052 314ARG N 8364 6.047 6.469 4.171 0.6316 0.2458 0.1029 314ARG HN 8365 5.991 6.387 4.159 1.3404 -0.1766 -0.4140 314ARG CA 8366 6.129 6.500 4.062 -0.3076 -0.1903 -0.2147 314ARG HA 8367 6.228 6.476 4.100 -0.0759 -0.0395 -0.7073 314ARG CB 8368 6.099 6.410 3.949 -0.6322 -0.2754 -0.0774 314ARG HB1 8369 6.101 6.303 3.979 0.0602 0.1151 1.3698 314ARG HB2 8370 6.173 6.407 3.866 -0.8940 2.2536 -0.4893 314ARG CG 8371 5.962 6.431 3.889 0.6846 -0.2122 -0.7286 314ARG HG1 8372 5.954 6.534 3.847 3.1139 0.4711 0.2794 314ARG HG2 8373 5.884 6.411 3.965 0.9215 1.2923 -0.0565 314ARG CD 8374 5.932 6.336 3.770 0.4452 0.2665 0.3301 314ARG HD1 8375 6.020 6.297 3.713 0.1744 -1.2361 0.8904 314ARG HD2 8376 5.855 6.380 3.703 0.2279 -1.6397 -0.7564 314ARG NE 8377 5.872 6.209 3.830 0.3760 -0.2824 0.1951 314ARG HE 8378 5.825 6.217 3.918 0.5178 -2.6193 0.5420 314ARG CZ 8379 5.829 6.107 3.760 -0.4195 0.0927 0.3458 314ARG NH1 8380 5.859 6.087 3.636 -0.0552 -0.1562 -0.6985 314ARG HH11 8381 5.806 6.021 3.583 1.0875 -1.0093 -0.8221 314ARG HH12 8382 5.928 6.146 3.593 2.1542 -1.9401 0.1550 314ARG NH2 8383 5.755 6.013 3.817 0.0448 0.5622 0.0657 314ARG HH21 8384 5.729 6.027 3.912 -0.9541 0.7111 -0.2149 314ARG HH22 8385 5.751 5.926 3.769 0.1950 -0.0570 1.1549 314ARG C 8386 6.134 6.647 4.011 0.5533 -0.2417 0.0176 314ARG O 8387 6.034 6.720 4.016 0.7694 0.1998 0.0880 315VAL N 8388 6.256 6.689 3.969 0.3494 -0.0898 0.2700 315VAL HN 8389 6.323 6.616 3.958 -0.1748 -0.3277 -1.8407 315VAL CA 8390 6.280 6.827 3.924 0.3669 0.0689 -0.3038 315VAL HA 8391 6.217 6.902 3.969 -0.1163 -1.3401 1.5007 315VAL CB 8392 6.428 6.870 3.956 -0.3891 -0.3444 -0.2200 315VAL HB 8393 6.497 6.792 3.917 -0.3431 -1.1082 1.2780 315VAL CG1 8394 6.473 7.002 3.902 -0.4687 0.9778 0.1539 315VAL HG11 8395 6.399 7.081 3.927 -1.5513 -0.3929 1.4153 315VAL HG12 8396 6.488 7.010 3.792 0.9944 1.2478 0.3439 315VAL HG13 8397 6.562 7.046 3.953 -1.1440 -0.1565 2.4193 315VAL CG2 8398 6.446 6.870 4.108 -0.0185 0.2482 -0.2094 315VAL HG21 8399 6.548 6.878 4.151 -0.2037 0.1483 0.2525 315VAL HG22 8400 6.415 6.768 4.141 -2.8607 0.8716 -0.6403 315VAL HG23 8401 6.382 6.945 4.160 0.7555 -0.9331 2.6609 315VAL C 8402 6.259 6.831 3.773 -0.4206 -0.8818 -0.5129 315VAL O 8403 6.342 6.789 3.691 0.1289 0.1598 0.0964 316SER N 8404 6.147 6.891 3.737 -0.0465 0.2656 -0.2524 316SER HN 8405 6.081 6.936 3.796 -0.4563 -1.0174 0.2872 316SER CA 8406 6.108 6.915 3.602 -0.1174 -0.3534 -0.1195 316SER HA 8407 6.114 6.819 3.553 -2.3240 -1.0083 0.7815 316SER CB 8408 5.963 6.969 3.612 -0.0018 -0.0282 -0.5966 316SER HB1 8409 5.898 6.883 3.637 0.9982 -0.4404 0.7467 316SER HB2 8410 5.927 7.019 3.520 -1.4798 -1.0340 -0.5912 316SER OG 8411 5.947 7.059 3.717 -0.1594 -0.1917 0.2938 316SER HG1 8412 5.862 7.103 3.703 0.1730 0.4704 0.3030 316SER C 8413 6.190 7.011 3.530 -1.4908 -0.5911 0.1590 316SER O 8414 6.218 6.985 3.412 -0.1907 0.0065 -0.1825 317CYS N 8415 6.235 7.119 3.590 1.2650 0.7592 0.2520 317CYS HN 8416 6.224 7.132 3.688 0.4385 -0.7395 0.3742 317CYS CA 8417 6.309 7.228 3.529 0.5383 0.5855 -0.0164 317CYS HA 8418 6.368 7.177 3.454 0.2379 0.8767 -0.4595 317CYS CB 8419 6.222 7.333 3.461 -0.4625 0.5761 0.1411 317CYS HB1 8420 6.189 7.296 3.362 3.4171 -3.3013 -0.0052 317CYS HB2 8421 6.276 7.424 3.425 1.0598 -0.6772 -0.8559 317CYS SG 8422 6.064 7.375 3.554 0.1899 -0.3093 0.3053 317CYS HG1 8423 5.992 7.268 3.524 0.3142 -0.1813 -0.4978 317CYS C 8424 6.399 7.294 3.621 -0.6916 0.1818 0.0386 317CYS O 8425 6.394 7.295 3.744 -0.5237 0.1491 0.0020 318LEU N 8426 6.508 7.338 3.560 -0.9985 -0.7637 0.5764 318LEU HN 8427 6.517 7.331 3.461 -1.3213 -1.1991 0.5736 318LEU CA 8428 6.614 7.422 3.625 0.5211 -0.1541 0.6839 318LEU HA 8429 6.580 7.466 3.717 0.9250 -0.3225 0.9113 318LEU CB 8430 6.741 7.334 3.646 -0.4776 -0.9501 0.6384 318LEU HB1 8431 6.706 7.242 3.698 -0.7920 -2.1006 -1.4875 318LEU HB2 8432 6.816 7.384 3.711 -0.6282 -1.1051 0.9352 318LEU CG 8433 6.803 7.279 3.512 0.0176 -0.0605 -0.3256 318LEU HG 8434 6.727 7.269 3.431 -0.8472 0.3163 0.4152 318LEU CD1 8435 6.916 7.370 3.455 -0.5646 -0.0876 -0.5389 318LEU HD11 8436 6.880 7.466 3.412 -0.0022 -0.4938 -1.9637 318LEU HD12 8437 6.966 7.312 3.375 0.0120 -1.9164 1.0532 318LEU HD13 8438 6.994 7.394 3.531 -0.3047 -0.4221 -0.6956 318LEU CD2 8439 6.876 7.144 3.549 -0.6447 -0.0145 0.1319 318LEU HD21 8440 6.961 7.152 3.620 0.1851 -4.3520 -0.1041 318LEU HD22 8441 6.917 7.108 3.453 0.2510 -0.4085 0.6493 318LEU HD23 8442 6.800 7.067 3.576 -2.6586 0.4001 -3.7468 318LEU C 8443 6.646 7.542 3.530 -0.6338 -0.9265 -0.3388 318LEU O 8444 6.640 7.529 3.412 -0.0780 -0.6608 0.6410 319GLY N 8445 6.695 7.657 3.589 0.4496 0.6815 -0.0361 319GLY HN 8446 6.699 7.655 3.689 -0.2125 -1.4146 -0.0055 319GLY CA 8447 6.727 7.775 3.510 0.0673 0.1889 -0.7526 319GLY HA1 8448 6.649 7.848 3.500 -0.5437 -0.3197 0.1739 319GLY HA2 8449 6.764 7.743 3.414 -0.4812 1.5159 -1.4358 319GLY C 8450 6.841 7.850 3.580 0.0761 0.6282 0.0276 319GLY O 8451 6.823 7.876 3.700 0.7875 -0.4897 -0.2810 320VAL N 8452 6.957 7.877 3.511 0.3584 0.4453 -0.0247 320VAL HN 8453 6.963 7.843 3.418 1.3366 -1.4278 0.6762 320VAL CA 8454 7.066 7.960 3.557 -0.2002 -0.2033 0.5881 320VAL HA 8455 7.059 7.954 3.664 -0.9646 0.0175 0.5579 320VAL CB 8456 7.200 7.910 3.497 0.6652 -0.0007 0.2373 320VAL HB 8457 7.203 7.936 3.389 -4.7274 -0.6488 -0.3368 320VAL CG1 8458 7.307 7.971 3.578 -0.2149 0.1655 0.1187 320VAL HG11 8459 7.395 7.903 3.581 0.2552 0.4208 -3.5697 320VAL HG12 8460 7.279 7.991 3.684 0.6485 -1.4645 0.6833 320VAL HG13 8461 7.347 8.065 3.535 -0.2730 0.8256 1.4469 320VAL CG2 8462 7.206 7.760 3.510 0.0178 -0.1584 -0.6230 320VAL HG21 8463 7.303 7.724 3.468 0.6271 0.7774 -0.0588 320VAL HG22 8464 7.134 7.697 3.453 -1.3533 0.0035 0.8557 320VAL HG23 8465 7.202 7.732 3.617 1.6643 0.0956 -0.4736 320VAL C 8466 7.051 8.106 3.522 0.5757 0.0751 0.1646 320VAL O 8467 7.009 8.128 3.410 0.4107 -0.7027 -0.3288 321THR N 8468 7.075 8.203 3.612 0.0864 0.3646 0.3213 321THR HN 8469 7.117 8.176 3.699 1.5683 -0.8685 -0.7155 321THR CA 8470 7.071 8.347 3.575 -0.1185 -0.0815 -0.1438 321THR HA 8471 6.970 8.368 3.543 0.1007 0.1939 -0.6735 321THR CB 8472 7.087 8.435 3.704 0.3403 -0.0401 -0.4868 321THR HB 8473 7.067 8.542 3.682 -1.2576 -0.1854 0.1434 321THR OG1 8474 7.216 8.424 3.760 0.2394 0.6362 -0.1564 321THR HG1 8475 7.261 8.501 3.725 1.0653 0.5853 0.7567 321THR CG2 8476 6.979 8.396 3.809 0.1143 -0.0466 0.0600 321THR HG21 8477 6.969 8.286 3.817 -0.8641 0.0823 0.8211 321THR HG22 8478 6.885 8.445 3.776 0.1715 0.9596 1.3152 321THR HG23 8479 7.014 8.430 3.909 -1.6195 2.0788 0.0301 321THR C 8480 7.168 8.389 3.463 0.2035 0.7006 -0.1973 321THR O 8481 7.264 8.318 3.430 -0.0339 -0.5699 0.6022 322ASP N 8482 7.152 8.511 3.413 -0.0400 -0.1734 0.0150 322ASP HN 8483 7.075 8.573 3.424 -2.0749 -1.9272 -2.8505 322ASP CA 8484 7.231 8.563 3.298 0.0359 -0.5121 0.5362 322ASP HA 8485 7.224 8.497 3.213 -2.2747 1.8115 -1.2469 322ASP CB 8486 7.170 8.701 3.268 -0.9071 0.0994 0.0472 322ASP HB1 8487 7.192 8.780 3.342 -0.0873 0.4130 -0.5156 322ASP HB2 8488 7.059 8.693 3.261 -1.1966 3.7677 -3.0239 322ASP CG 8489 7.219 8.754 3.138 -0.5626 0.3880 -0.3931 322ASP OD1 8490 7.174 8.870 3.101 -0.5523 0.0734 0.1129 322ASP OD2 8491 7.292 8.685 3.062 -0.7641 0.0851 -0.5066 322ASP C 8492 7.377 8.588 3.333 0.2164 -0.1389 -0.8289 322ASP O 8493 7.472 8.567 3.254 -0.2331 -0.0614 -0.1112 323ASP N 8494 7.404 8.637 3.458 0.7352 -0.2021 0.3432 323ASP HN 8495 7.329 8.657 3.521 0.9574 -0.8205 0.8096 323ASP CA 8496 7.531 8.667 3.514 -0.4641 0.1156 0.4735 323ASP HA 8497 7.596 8.701 3.435 0.9685 -0.0808 1.5122 323ASP CB 8498 7.521 8.786 3.610 0.0477 -0.1390 0.0229 323ASP HB1 8499 7.502 8.883 3.559 0.1115 0.3800 0.9743 323ASP HB2 8500 7.617 8.795 3.663 0.5005 -0.3986 -0.7335 323ASP CG 8501 7.422 8.761 3.727 -0.2747 0.2518 -0.2460 323ASP OD1 8502 7.418 8.858 3.809 0.3786 -0.0081 -0.4530 323ASP OD2 8503 7.344 8.665 3.735 0.0228 0.0984 -0.0483 323ASP C 8504 7.600 8.539 3.568 -0.4745 -0.4399 0.1589 323ASP O 8505 7.721 8.534 3.600 0.1209 -0.5316 0.4147 324GLY N 8506 7.524 8.431 3.575 0.8902 0.1703 -0.7658 324GLY HN 8507 7.431 8.435 3.537 1.2008 1.7237 -1.4517 324GLY CA 8508 7.568 8.303 3.630 -1.0952 0.0144 0.3001 324GLY HA1 8509 7.674 8.284 3.627 -0.9547 0.5200 1.6294 324GLY HA2 8510 7.510 8.224 3.582 -0.5051 0.7959 -1.8372 324GLY C 8511 7.562 8.295 3.784 -0.7220 0.3520 0.1642 324GLY O 8512 7.602 8.199 3.847 0.3767 0.6481 0.2345 325MET N 8513 7.518 8.399 3.856 -0.1105 -0.3406 0.2522 325MET HN 8514 7.470 8.474 3.812 -0.9368 -0.1527 1.4179 325MET CA 8515 7.519 8.399 4.000 0.8662 0.2690 0.3079 325MET HA 8516 7.623 8.385 4.028 0.4855 -1.5708 0.9180 325MET CB 8517 7.478 8.535 4.064 0.3659 0.1424 0.2930 325MET HB1 8518 7.484 8.509 4.172 0.5739 2.2430 0.8238 325MET HB2 8519 7.372 8.559 4.038 0.5108 1.0882 0.5505 325MET CG 8520 7.575 8.654 4.022 1.1210 0.1248 -0.4076 325MET HG1 8521 7.516 8.746 4.043 0.4216 -0.6243 1.0604 325MET HG2 8522 7.614 8.648 3.918 3.4132 -1.6743 0.4630 325MET SD 8523 7.730 8.662 4.125 -0.3630 -0.3621 -0.2342 325MET CE 8524 7.845 8.758 4.023 -0.2298 0.5673 0.2284 325MET HE1 8525 7.825 8.866 4.006 -0.0558 0.2803 -2.1865 325MET HE2 8526 7.850 8.721 3.919 -0.0485 2.3053 -0.4198 325MET HE3 8527 7.947 8.746 4.064 -0.2975 -0.2936 0.1508 325MET C 8528 7.442 8.285 4.070 0.1565 0.6455 -0.1694 325MET O 8529 7.491 8.238 4.175 0.6197 0.1007 -0.4202 326ALA N 8530 7.328 8.241 4.014 0.2817 0.5122 -0.1025 326ALA HN 8531 7.295 8.258 3.921 -0.4789 -1.4917 -0.2383 326ALA CA 8532 7.240 8.155 4.091 0.0289 0.1294 -0.9052 326ALA HA 8533 7.290 8.093 4.164 -2.1486 0.0072 0.5738 326ALA CB 8534 7.141 8.260 4.148 0.0013 0.5273 0.7709 326ALA HB1 8535 7.190 8.312 4.232 1.2720 -0.7426 0.8567 326ALA HB2 8536 7.042 8.222 4.183 0.2907 -0.5434 0.4551 326ALA HB3 8537 7.120 8.337 4.070 -0.1634 1.1265 1.4048 326ALA C 8538 7.157 8.064 4.002 -0.0787 -0.1863 -0.3633 326ALA O 8539 7.145 8.085 3.882 0.6818 0.2332 -0.5714 327VAL N 8540 7.099 7.961 4.061 -0.6192 -0.6379 -0.4011 327VAL HN 8541 7.102 7.952 4.161 -0.3750 0.2160 -0.3213 327VAL CA 8542 7.012 7.869 3.994 -0.4094 0.2968 -0.2911 327VAL HA 8543 6.993 7.905 3.895 0.7707 -1.1638 -1.0933 327VAL CB 8544 7.066 7.723 3.975 -0.0862 0.2114 -0.7495 327VAL HB 8545 7.080 7.687 4.079 -0.0896 1.0484 -0.4496 327VAL CG1 8546 6.968 7.626 3.905 -0.4736 -0.3486 -0.6114 327VAL HG11 8547 6.865 7.610 3.942 -0.6863 -0.4026 -1.2037 327VAL HG12 8548 7.019 7.527 3.900 0.5652 -0.0630 2.4878 327VAL HG13 8549 6.957 7.672 3.804 1.0826 1.4803 -0.0217 327VAL CG2 8550 7.202 7.725 3.907 0.2669 -0.5343 0.4068 327VAL HG21 8551 7.281 7.769 3.971 -1.0431 3.1720 -0.2649 327VAL HG22 8552 7.197 7.786 3.814 0.6605 1.0347 1.3654 327VAL HG23 8553 7.236 7.626 3.872 -1.4183 -0.9243 -0.2356 327VAL C 8554 6.879 7.865 4.059 -0.0382 0.1540 0.1591 327VAL O 8555 6.878 7.860 4.182 0.0459 0.1290 0.1232 328ALA N 8556 6.763 7.862 3.982 0.1073 0.9749 -0.3780 328ALA HN 8557 6.776 7.860 3.883 6.2978 -0.7828 0.0493 328ALA CA 8558 6.638 7.824 4.043 -0.2337 -0.4290 0.2766 328ALA HA 8559 6.642 7.818 4.151 0.3695 -0.6807 0.2470 328ALA CB 8560 6.527 7.931 4.017 0.5550 -0.2505 0.1464 328ALA HB1 8561 6.565 8.027 4.057 -1.5126 0.3917 0.6787 328ALA HB2 8562 6.424 7.910 4.054 0.7856 -0.4262 0.7021 328ALA HB3 8563 6.523 7.949 3.907 1.8723 -2.0904 -0.2618 328ALA C 8564 6.594 7.685 3.996 0.4413 0.7723 0.1541 328ALA O 8565 6.614 7.647 3.879 0.4349 0.2736 -0.6796 329THR N 8566 6.541 7.600 4.088 0.4775 0.4270 0.1485 329THR HN 8567 6.533 7.632 4.182 -3.1745 1.8778 -0.5063 329THR CA 8568 6.480 7.474 4.052 -0.2957 0.1458 -0.0955 329THR HA 8569 6.488 7.448 3.947 -3.9884 -0.5190 -0.3423 329THR CB 8570 6.527 7.350 4.128 0.4766 0.4340 -0.0243 329THR HB 8571 6.466 7.266 4.087 0.6633 1.6836 -3.1628 329THR OG1 8572 6.506 7.363 4.265 0.4348 0.0466 -0.3951 329THR HG1 8573 6.415 7.334 4.270 0.6626 -1.2448 -2.5500 329THR CG2 8574 6.672 7.323 4.092 -0.5323 -0.5254 -0.4391 329THR HG21 8575 6.726 7.267 4.171 1.2390 -0.6487 -1.6481 329THR HG22 8576 6.726 7.420 4.084 -1.0057 -0.1241 1.0224 329THR HG23 8577 6.669 7.265 3.997 0.5663 -1.3564 0.0110 329THR C 8578 6.330 7.486 4.074 0.1893 0.4501 -0.0111 329THR O 8579 6.283 7.552 4.163 0.2338 0.4499 0.4423 330GLY N 8580 6.245 7.409 3.995 -0.2003 -0.0134 0.6551 330GLY HN 8581 6.282 7.351 3.923 -0.3537 0.7604 -0.0694 330GLY CA 8582 6.114 7.382 4.031 -0.0083 -0.5058 0.1398 330GLY HA1 8583 6.053 7.429 3.956 1.7474 0.4016 -0.7821 330GLY HA2 8584 6.092 7.401 4.135 -1.9314 2.1184 -0.6386 330GLY C 8585 6.098 7.233 4.012 -0.0725 -0.7278 -0.7592 330GLY O 8586 6.171 7.168 3.937 -0.0434 0.3516 0.0618 331SER N 8587 6.002 7.182 4.081 1.0716 0.3825 0.8624 331SER HN 8588 5.941 7.237 4.137 -2.3620 -2.6455 0.4605 331SER CA 8589 5.991 7.037 4.106 -0.1418 -0.9338 0.3196 331SER HA 8590 6.020 6.988 4.015 0.0457 2.5002 -1.6459 331SER CB 8591 6.076 6.997 4.230 -0.2736 0.7456 -0.3148 331SER HB1 8592 6.180 6.988 4.193 -1.0252 0.0921 -2.3889 331SER HB2 8593 6.053 6.896 4.269 1.0368 1.0384 1.3430 331SER OG 8594 6.068 7.098 4.332 -0.1375 -0.0848 0.3920 331SER HG1 8595 5.982 7.082 4.372 0.7138 -1.2229 1.8649 331SER C 8596 5.850 6.994 4.126 -0.5007 -0.0222 1.0730 331SER O 8597 5.755 7.076 4.137 -0.4609 -0.2200 -0.2813 332TRP N 8598 5.832 6.861 4.122 0.6223 0.2445 -0.3822 332TRP HN 8599 5.894 6.792 4.086 -0.1701 0.0433 -1.3920 332TRP CA 8600 5.694 6.809 4.116 -0.0582 -0.3641 0.0892 332TRP HA 8601 5.647 6.877 4.046 0.9568 0.2630 0.0035 332TRP CB 8602 5.681 6.663 4.065 -0.0872 -0.2696 -0.0102 332TRP HB1 8603 5.597 6.609 4.111 -3.3624 2.2726 -2.5192 332TRP HB2 8604 5.774 6.608 4.092 -0.2050 -0.5803 -0.2369 332TRP CG 8605 5.677 6.660 3.911 -0.2021 0.3492 -0.7707 332TRP CD1 8606 5.703 6.757 3.818 -0.4458 -0.1728 -0.0872 332TRP HD1 8607 5.756 6.849 3.837 1.5180 -1.2381 -0.1226 332TRP NE1 8608 5.685 6.711 3.693 -0.0433 0.2926 -0.2918 332TRP HE1 8609 5.710 6.748 3.606 4.2835 -1.9506 -0.2953 332TRP CE2 8610 5.647 6.584 3.699 0.2142 -0.0570 0.1894 332TRP CD2 8611 5.631 6.549 3.835 0.2850 0.4876 -0.0741 332TRP CE3 8612 5.566 6.430 3.865 -0.7486 0.0414 0.6412 332TRP HE3 8613 5.538 6.396 3.963 1.6918 -1.8391 0.7812 332TRP CZ3 8614 5.518 6.351 3.761 0.4145 0.1396 -0.2720 332TRP HZ3 8615 5.478 6.253 3.784 1.0508 0.2592 1.4969 332TRP CZ2 8616 5.612 6.498 3.599 0.1540 0.1010 0.0528 332TRP HZ2 8617 5.644 6.514 3.497 2.1030 -1.9489 0.2462 332TRP CH2 8618 5.536 6.388 3.630 0.0262 0.2833 -0.1541 332TRP HH2 8619 5.493 6.336 3.545 -0.5244 2.3903 -1.2295 332TRP C 8620 5.616 6.810 4.249 -0.8449 -0.8373 -0.2630 332TRP O 8621 5.501 6.773 4.252 0.1788 -0.0986 0.5681 333ASP N 8622 5.678 6.846 4.365 -0.0421 0.2537 0.0301 333ASP HN 8623 5.776 6.867 4.362 0.1418 -0.4629 0.9926 333ASP CA 8624 5.612 6.858 4.487 0.2171 -0.6875 -0.1742 333ASP HA 8625 5.543 6.775 4.493 -0.7471 0.1601 1.0691 333ASP CB 8626 5.722 6.846 4.596 0.8961 0.1692 -0.4718 333ASP HB1 8627 5.770 6.746 4.592 -0.0252 -0.3549 0.8053 333ASP HB2 8628 5.678 6.850 4.698 -1.7139 1.0746 -1.5526 333ASP CG 8629 5.832 6.949 4.588 0.9157 -0.5152 -0.1815 333ASP OD1 8630 5.917 6.949 4.677 -0.3891 0.0856 -0.4766 333ASP OD2 8631 5.838 7.031 4.491 0.3500 -0.2003 0.1109 333ASP C 8632 5.524 6.975 4.503 -0.3242 -0.1182 0.4402 333ASP O 8633 5.415 6.959 4.562 0.0078 0.5182 0.0770 334SER N 8634 5.557 7.089 4.441 0.3343 -0.1736 -0.5311 334SER HN 8635 5.652 7.091 4.408 1.0580 -0.8844 1.3449 334SER CA 8636 5.489 7.220 4.422 -0.7448 0.6852 0.3825 334SER HA 8637 5.464 7.213 4.317 -2.4557 -3.0568 0.8852 334SER CB 8638 5.347 7.238 4.484 -0.2741 0.5996 -0.2831 334SER HB1 8639 5.286 7.160 4.434 -0.0182 2.2206 -3.4225 334SER HB2 8640 5.297 7.333 4.454 -0.9207 0.5409 0.5703 334SER OG 8641 5.346 7.229 4.625 -0.3172 -0.4020 -0.1482 334SER HG1 8642 5.381 7.145 4.655 -0.5718 -0.0043 1.3786 334SER C 8643 5.573 7.340 4.455 -0.3405 -0.3484 0.1355 334SER O 8644 5.544 7.459 4.431 -0.2911 0.1982 -0.0561 335PHE N 8645 5.686 7.313 4.513 -0.5505 0.0207 -0.4823 335PHE HN 8646 5.719 7.219 4.507 -0.3143 0.0233 0.5704 335PHE CA 8647 5.781 7.416 4.562 0.7600 0.1312 -0.2945 335PHE HA 8648 5.723 7.505 4.577 -0.1607 -0.5935 0.5360 335PHE CB 8649 5.843 7.371 4.693 -0.5057 -0.3057 0.2190 335PHE HB1 8650 5.910 7.446 4.741 0.7205 -0.8411 -0.6155 335PHE HB2 8651 5.907 7.281 4.680 -1.0628 -0.6950 0.1142 335PHE CG 8652 5.724 7.348 4.788 0.4029 -0.2970 -0.4886 335PHE CD1 8653 5.682 7.450 4.878 0.3308 0.4664 -0.0675 335PHE HD1 8654 5.734 7.544 4.873 -2.8331 2.3126 -2.1737 335PHE CE1 8655 5.567 7.420 4.954 -0.1253 -0.6478 0.7828 335PHE HE1 8656 5.516 7.496 5.011 -2.4092 -0.9365 -0.7533 335PHE CZ 8657 5.508 7.295 4.950 0.4289 0.5958 0.3947 335PHE HZ 8658 5.422 7.274 5.011 0.2575 -1.8805 -0.5863 335PHE CD2 8659 5.670 7.214 4.799 -0.1185 -0.4595 -0.2178 335PHE HD2 8660 5.701 7.140 4.727 -1.6656 -2.1587 0.7745 335PHE CE2 8661 5.556 7.197 4.868 -0.1578 -0.1939 0.2955 335PHE HE2 8662 5.507 7.100 4.872 -3.3863 1.2144 -1.2369 335PHE C 8663 5.886 7.450 4.459 0.1152 -0.3955 0.8813 335PHE O 8664 5.912 7.382 4.358 0.1596 0.1681 -0.0883 336LEU N 8665 5.946 7.571 4.479 -0.3472 0.2504 -0.1994 336LEU HN 8666 5.917 7.633 4.551 1.6561 0.4650 0.4776 336LEU CA 8667 6.061 7.623 4.392 0.0280 0.2663 0.2731 336LEU HA 8668 6.100 7.545 4.328 0.5150 1.6049 -1.1204 336LEU CB 8669 6.042 7.737 4.291 -0.1737 -0.3532 0.0323 336LEU HB1 8670 6.129 7.743 4.222 0.2055 1.2162 0.6102 336LEU HB2 8671 6.035 7.842 4.327 0.1454 -0.5968 0.8411 336LEU CG 8672 5.935 7.707 4.189 0.3506 -0.5301 0.1696 336LEU HG 8673 5.916 7.597 4.186 0.0646 -0.4658 -0.5899 336LEU CD1 8674 5.794 7.741 4.228 0.5226 -0.0827 -0.4896 336LEU HD11 8675 5.722 7.705 4.151 -1.4723 1.5967 0.4963 336LEU HD12 8676 5.797 7.852 4.228 0.0156 -0.0086 -2.8744 336LEU HD13 8677 5.764 7.695 4.324 0.0363 -2.4561 -1.6977 336LEU CD2 8678 5.971 7.758 4.056 -0.4164 -0.1407 -0.6172 336LEU HD21 8679 5.892 7.738 3.981 0.0223 -1.2451 -0.8006 336LEU HD22 8680 6.058 7.700 4.018 0.5450 -0.7853 2.2961 336LEU HD23 8681 5.996 7.866 4.054 0.0998 -0.2542 -0.5441 336LEU C 8682 6.168 7.665 4.479 0.2084 0.2520 -0.3410 336LEU O 8683 6.144 7.714 4.589 -0.1387 -0.1390 0.5230 337LYS N 8684 6.293 7.640 4.438 0.1228 0.2795 0.1955 337LYS HN 8685 6.309 7.617 4.342 1.6072 -0.5627 0.6178 337LYS CA 8686 6.404 7.659 4.525 0.2395 0.0712 0.2608 337LYS HA 8687 6.371 7.719 4.608 0.6249 0.5370 0.0835 337LYS CB 8688 6.467 7.526 4.577 -0.4430 0.1545 0.1264 337LYS HB1 8689 6.558 7.544 4.639 0.7130 0.0796 -1.4917 337LYS HB2 8690 6.508 7.473 4.489 -1.6999 1.1750 -1.1103 337LYS CG 8691 6.368 7.425 4.648 -0.0657 0.0792 -0.1037 337LYS HG1 8692 6.416 7.324 4.644 1.6370 0.7313 1.8985 337LYS HG2 8693 6.272 7.423 4.593 0.5954 0.2513 -1.2990 337LYS CD 8694 6.335 7.460 4.792 -0.2211 0.5481 0.3444 337LYS HD1 8695 6.309 7.567 4.800 1.7456 1.0086 1.2221 337LYS HD2 8696 6.428 7.438 4.849 -0.7748 -2.0947 0.3825 337LYS CE 8697 6.213 7.387 4.859 -0.3358 -0.2656 0.3642 337LYS HE1 8698 6.126 7.410 4.794 -0.6914 0.3356 1.0339 337LYS HE2 8699 6.184 7.414 4.963 -0.4646 -1.2894 0.6068 337LYS NZ 8700 6.232 7.238 4.848 0.3323 -0.2423 -0.0759 337LYS HZ1 8701 6.198 7.200 4.758 -0.7007 2.1599 -0.7959 337LYS HZ2 8702 6.167 7.209 4.923 -0.5085 0.8681 -0.3571 337LYS HZ3 8703 6.325 7.195 4.868 0.4689 0.3466 0.6226 337LYS C 8704 6.506 7.744 4.450 0.4102 0.4429 -0.9676 337LYS O 8705 6.541 7.708 4.338 -0.2822 -1.0871 -0.1504 338ILE N 8706 6.542 7.853 4.510 0.6125 0.0213 -0.5096 338ILE HN 8707 6.499 7.879 4.596 1.5829 3.3465 -0.8854 338ILE CA 8708 6.650 7.942 4.471 -0.1297 0.9562 -0.1737 338ILE HA 8709 6.658 7.933 4.364 -1.1600 0.2519 -0.2138 338ILE CB 8710 6.629 8.085 4.514 -0.4794 -0.3962 -0.2009 338ILE HB 8711 6.622 8.094 4.624 -0.3895 0.3124 -0.2489 338ILE CG2 8712 6.733 8.190 4.470 0.8829 0.2855 0.7182 338ILE HG21 8713 6.706 8.280 4.529 0.0826 0.4018 0.1837 338ILE HG22 8714 6.728 8.202 4.360 2.5400 1.1271 0.7018 338ILE HG23 8715 6.832 8.155 4.507 1.2149 -1.4400 -1.6099 338ILE CG1 8716 6.484 8.134 4.476 -0.1215 0.1791 0.1020 338ILE HG11 8717 6.486 8.242 4.501 -2.3242 0.2974 -0.1025 338ILE HG12 8718 6.401 8.087 4.533 1.4856 -0.0027 2.4592 338ILE CD 8719 6.446 8.123 4.327 -0.3262 0.2421 -0.4887 338ILE HD1 8720 6.530 8.165 4.267 0.3622 1.9265 1.5586 338ILE HD2 8721 6.353 8.179 4.306 0.4611 1.4173 -0.9350 338ILE HD3 8722 6.426 8.014 4.314 -4.4188 0.5908 1.3058 338ILE C 8723 6.776 7.886 4.537 0.0360 -0.1088 0.6317 338ILE O 8724 6.777 7.867 4.663 0.0553 -0.0976 -0.4057 339TRP N 8725 6.879 7.867 4.453 -0.8882 -0.6685 -0.0243 339TRP HN 8726 6.867 7.886 4.356 0.7791 -1.3423 -0.3901 339TRP CA 8727 7.002 7.815 4.492 -0.7076 0.4525 -0.7260 339TRP HA 8728 6.998 7.801 4.599 -0.0038 1.4981 -0.5439 339TRP CB 8729 7.035 7.685 4.417 -0.6877 0.1540 0.2241 339TRP HB1 8730 7.130 7.646 4.460 0.8227 2.3244 -0.9391 339TRP HB2 8731 7.068 7.699 4.311 1.9850 -1.5887 0.7263 339TRP CG 8732 6.930 7.580 4.423 -0.5937 -0.2653 -0.3637 339TRP CD1 8733 6.833 7.553 4.329 -0.7472 -0.0561 0.1283 339TRP HD1 8734 6.823 7.594 4.230 -1.2698 -0.9830 -0.2180 339TRP NE1 8735 6.759 7.448 4.376 -0.4052 0.5230 -0.5507 339TRP HE1 8736 6.680 7.410 4.331 -0.7641 -2.4849 2.2610 339TRP CE2 8737 6.801 7.410 4.498 -0.1414 -0.5043 0.7309 339TRP CD2 8738 6.913 7.493 4.532 -0.6888 -0.2852 0.4575 339TRP CE3 8739 6.987 7.468 4.649 0.0144 -0.3169 0.0113 339TRP HE3 8740 7.085 7.512 4.659 -0.3740 0.8087 -0.9640 339TRP CZ3 8741 6.939 7.367 4.736 -0.1741 -0.3667 0.7326 339TRP HZ3 8742 7.003 7.324 4.812 1.2083 -0.6584 -0.5450 339TRP CZ2 8743 6.752 7.318 4.590 -0.3329 -0.4291 -0.7002 339TRP HZ2 8744 6.664 7.260 4.568 -0.3810 -0.7183 0.2076 339TRP CH2 8745 6.822 7.297 4.706 -0.2340 0.3055 -0.1287 339TRP HH2 8746 6.805 7.208 4.765 -0.2927 0.7910 0.6100 339TRP C 8747 7.124 7.908 4.473 -0.0717 -0.2463 0.7171 339TRP O 8748 7.132 7.992 4.379 0.4923 -0.1452 -0.6819 340ASN N 8749 7.233 7.899 4.550 -0.0308 0.1018 -0.1158 340ASN HN 8750 7.227 7.841 4.631 1.4956 0.5948 0.3923 340ASN CA 8751 7.367 7.962 4.530 -0.0836 -0.0265 0.2748 340ASN HA 8752 7.385 7.982 4.425 0.5153 -1.4611 0.0679 340ASN CB 8753 7.396 8.086 4.612 -0.1269 0.1631 0.5417 340ASN HB1 8754 7.493 8.132 4.582 1.1797 -1.4134 2.0987 340ASN HB2 8755 7.401 8.053 4.718 -0.8063 -3.1769 -0.3520 340ASN CG 8756 7.285 8.199 4.606 0.1068 -0.7535 0.1025 340ASN OD1 8757 7.271 8.275 4.703 0.3535 -0.0211 0.1888 340ASN ND2 8758 7.223 8.221 4.491 0.4407 0.0145 0.1504 340ASN HD21 8759 7.219 8.140 4.432 -0.5957 -1.6597 2.3428 340ASN HD22 8760 7.163 8.297 4.469 -0.3933 -1.3687 -2.9314 340ASN C 8761 7.470 7.858 4.555 -0.5681 0.2797 0.3046 340ASN O 8762 7.440 7.755 4.615 0.1763 -0.5877 0.1117 340ASN NT 8763 7.595 7.880 4.505 -0.4738 0.3499 1.0456 340ASN HNT 8764 7.608 7.969 4.463 -1.1705 0.3418 0.8040 340ASN CAT 8765 7.704 7.784 4.537 -0.0152 0.0331 0.3822 340ASN HT1 8766 7.807 7.818 4.517 0.3632 -1.2267 0.1079 340ASN HT2 8767 7.681 7.694 4.477 -0.0257 -0.4180 1.0535 340ASN HT3 8768 7.695 7.757 4.644 -0.1588 2.5002 1.0547 34SER CAY 8769 6.616 8.723 0.293 0.3629 0.4360 1.0716 34SER HY1 8770 6.710 8.693 0.344 0.6665 0.8180 0.7558 34SER HY2 8771 6.529 8.713 0.360 1.0000 -2.5501 1.5824 34SER HY3 8772 6.634 8.830 0.266 3.0683 -0.2393 -0.1820 34SER CY 8773 6.585 8.651 0.163 -0.6897 -0.4562 -0.5677 34SER OY 8774 6.674 8.597 0.107 -0.4588 -0.0575 -0.1681 34SER N 8775 6.459 8.646 0.126 0.3244 -0.4686 0.5062 34SER HN 8776 6.401 8.687 0.196 1.2066 1.2136 0.3282 34SER CA 8777 6.414 8.582 15.459 -0.5021 0.3286 0.1307 34SER HA 8778 6.307 8.594 0.005 -0.3949 0.3243 4.2826 34SER CB 8779 6.447 8.664 15.336 -0.2720 0.0406 0.1579 34SER HB1 8780 6.407 8.620 15.242 0.8526 0.4307 -0.5180 34SER HB2 8781 6.558 8.673 15.328 -0.3882 0.9594 -0.5387 34SER OG 8782 6.376 8.788 15.346 0.4153 0.0427 0.1931 34SER HG1 8783 6.284 8.765 15.359 0.6458 -0.1408 1.5926 34SER C 8784 6.436 8.428 15.445 -0.4174 -0.8296 -0.7448 34SER O 8785 6.515 8.380 15.357 -0.4260 0.0021 -0.7935 35ASN N 8786 6.377 8.356 0.074 -0.4863 0.6176 0.2691 35ASN HN 8787 6.314 8.396 0.140 -0.3372 0.0420 0.7723 35ASN CA 8788 6.409 8.209 0.096 -0.9885 0.1332 0.3999 35ASN HA 8789 6.487 8.182 0.027 -2.0257 1.8191 -1.5636 35ASN CB 8790 6.445 8.171 0.240 0.3152 -0.0201 -0.6911 35ASN HB1 8791 6.468 8.063 0.246 4.1064 0.6960 -0.3179 35ASN HB2 8792 6.364 8.214 0.303 2.3284 3.1031 -0.0044 35ASN CG 8793 6.575 8.246 0.275 0.3471 0.4240 0.1051 35ASN OD1 8794 6.678 8.227 0.213 0.6597 0.7343 -0.3207 35ASN ND2 8795 6.573 8.335 0.367 0.3998 -0.0041 -1.1097 35ASN HD21 8796 6.655 8.384 0.396 -0.1021 0.1973 0.0054 35ASN HD22 8797 6.485 8.337 0.415 0.8429 -0.9663 -0.2086 35ASN C 8798 6.279 8.136 0.056 -0.6850 0.3584 0.1753 35ASN O 8799 6.168 8.172 0.089 -0.0003 -0.2527 -0.2172 36ASN N 8800 6.295 8.025 15.449 0.4578 0.1590 0.2032 36ASN HN 8801 6.383 7.985 15.424 -0.5889 -1.9166 -0.2945 36ASN CA 8802 6.181 7.943 15.427 0.0864 0.2845 -0.2761 36ASN HA 8803 6.086 7.993 15.439 -1.2140 -1.8972 -0.9551 36ASN CB 8804 6.192 7.905 15.276 -0.0662 -0.4833 0.4945 36ASN HB1 8805 6.279 7.836 15.271 0.4350 0.1733 0.0254 36ASN HB2 8806 6.208 7.992 15.208 0.9431 -1.9367 -1.1998 36ASN CG 8807 6.075 7.830 15.220 -0.3694 0.6516 0.2341 36ASN OD1 8808 5.977 7.791 15.287 0.5073 -0.1764 0.5734 36ASN ND2 8809 6.080 7.814 15.083 0.3625 0.0862 -0.4152 36ASN HD21 8810 5.988 7.783 15.058 -0.5325 1.0720 1.3771 36ASN HD22 8811 6.161 7.845 15.034 -0.2638 1.7287 -0.5113 36ASN C 8812 6.169 7.820 0.059 -0.0630 -0.4973 0.4231 36ASN O 8813 6.266 7.744 0.077 0.2984 0.1372 -0.0252 37THR N 8814 6.047 7.796 0.107 -0.6420 -0.0913 -0.1116 37THR HN 8815 5.969 7.854 0.084 -1.7956 -0.8721 1.6138 37THR CA 8816 6.011 7.702 0.213 0.8272 0.7965 -0.2613 37THR HA 8817 6.089 7.691 0.286 1.7898 0.3030 -1.3450 37THR CB 8818 5.890 7.751 0.295 -1.3744 0.9602 0.1950 37THR HB 8819 5.827 7.673 0.340 -0.1445 -0.0890 0.1535 37THR OG1 8820 5.806 7.831 0.211 -0.2673 -0.3751 0.3317 37THR HG1 8821 5.747 7.767 0.170 0.8768 -0.7933 -0.7007 37THR CG2 8822 5.945 7.848 0.409 -0.2422 0.1998 0.3996 37THR HG21 8823 6.006 7.793 0.484 0.0129 0.9042 0.7183 37THR HG22 8824 5.856 7.888 0.462 -0.9078 -0.0481 -0.5106 37THR HG23 8825 5.992 7.938 0.364 0.0829 0.2810 0.8972 37THR C 8826 5.991 7.568 0.147 0.3876 -0.5487 0.3284 37THR O 8827 5.981 7.462 0.207 -0.1288 0.5178 0.0356 38ALA N 8828 5.986 7.565 0.016 -0.2765 -0.3522 0.6618 38ALA HN 8829 5.976 7.648 15.423 0.2052 -1.1189 -0.6466 38ALA CA 8830 5.969 7.440 15.403 -0.2981 -0.7852 0.1384 38ALA HA 8831 5.884 7.390 15.444 -2.8977 1.1274 -2.4845 38ALA CB 8832 5.940 7.475 15.256 0.1644 -0.3450 0.3550 38ALA HB1 8833 6.019 7.532 15.203 0.9115 -0.6894 1.0666 38ALA HB2 8834 5.844 7.529 15.241 -0.0972 -0.6970 0.7169 38ALA HB3 8835 5.914 7.376 15.212 0.5705 -0.0609 -0.5424 38ALA C 8836 6.084 7.341 15.412 0.1301 -0.4921 0.3304 38ALA O 8837 6.203 7.376 15.432 -0.0910 0.0920 0.1133 39SER N 8838 6.047 7.214 15.409 0.3897 0.6083 0.5074 39SER HN 8839 5.958 7.179 15.378 0.1988 2.1915 -0.8834 39SER CA 8840 6.139 7.110 15.433 0.2052 1.0363 -0.0314 39SER HA 8841 6.180 7.127 0.071 0.1897 1.4601 -0.0960 39SER CB 8842 6.052 6.975 15.440 0.4773 0.2802 -0.1862 39SER HB1 8843 6.112 6.882 15.429 -0.9623 -0.7409 0.2791 39SER HB2 8844 5.983 6.969 15.352 0.1298 0.1894 0.0891 39SER OG 8845 5.975 6.960 0.096 0.0347 0.0391 -0.3822 39SER HG1 8846 5.890 6.997 0.071 0.1289 0.4257 -0.1409 39SER C 8847 6.251 7.103 15.333 -0.6694 -1.0718 -0.4217 39SER O 8848 6.361 7.063 15.362 0.3859 0.5827 0.7641 40ILE N 8849 6.223 7.137 15.210 0.1896 0.3628 0.0996 40ILE HN 8850 6.129 7.158 15.183 -0.4570 -3.6589 -1.5837 40ILE CA 8851 6.328 7.126 15.113 -0.6966 0.0862 -0.7862 40ILE HA 8852 6.387 7.039 15.138 -0.0915 0.1672 -1.8790 40ILE CB 8853 6.263 7.112 14.971 -0.8764 -0.3110 0.0977 40ILE HB 8854 6.197 7.023 14.980 -0.2900 -0.7503 0.1399 40ILE CG2 8855 6.179 7.236 14.923 -0.2955 0.6260 -0.2762 40ILE HG21 8856 6.239 7.329 14.917 1.2329 -0.3661 -0.9559 40ILE HG22 8857 6.102 7.259 15.000 2.2026 1.2676 2.1813 40ILE HG23 8858 6.118 7.227 14.831 -1.4846 -0.2066 0.5542 40ILE CG1 8859 6.370 7.072 14.860 -0.1840 0.1402 0.1971 40ILE HG11 8860 6.444 7.003 14.905 2.2118 1.8533 -0.8780 40ILE HG12 8861 6.414 7.168 14.825 -2.6732 0.6915 -1.6998 40ILE CD 8862 6.305 7.005 14.739 0.8484 0.6591 0.0587 40ILE HD1 8863 6.228 6.934 14.777 2.5157 0.0355 2.4975 40ILE HD2 8864 6.371 6.937 14.681 -0.7938 0.2078 -1.3791 40ILE HD3 8865 6.252 7.076 14.672 -2.8596 -1.0522 0.8980 40ILE C 8866 6.426 7.242 15.112 0.0160 -0.0205 0.1535 40ILE O 8867 6.539 7.230 15.078 -0.2000 0.5492 0.3150 41ALA N 8868 6.374 7.356 15.157 -0.0454 -0.2605 0.6514 41ALA HN 8869 6.286 7.353 15.205 -0.6258 1.0712 -0.2629 41ALA CA 8870 6.449 7.477 15.185 -0.0903 -0.0753 -0.1726 41ALA HA 8871 6.506 7.493 15.095 -0.1655 -0.9510 -0.3899 41ALA CB 8872 6.360 7.593 15.209 -0.0543 0.3841 -0.7315 41ALA HB1 8873 6.308 7.595 15.308 0.3438 0.3689 -0.5222 41ALA HB2 8874 6.278 7.605 15.134 1.3175 -2.6919 -2.9111 41ALA HB3 8875 6.423 7.684 15.204 -2.7363 2.4144 -0.1188 41ALA C 8876 6.553 7.458 15.295 0.1331 0.0525 -0.1571 41ALA O 8877 6.666 7.506 15.290 0.0227 0.0673 -0.0169 42GLN N 8878 6.502 7.392 15.404 0.2746 0.8043 0.2072 42GLN HN 8879 6.405 7.371 15.405 0.0155 1.9903 1.2542 42GLN CA 8880 6.589 7.335 0.044 -0.1980 0.3123 0.0223 42GLN HA 8881 6.647 7.423 0.067 -0.4498 0.9569 -1.6759 42GLN CB 8882 6.499 7.289 0.165 -0.4675 -1.0966 0.7146 42GLN HB1 8883 6.557 7.234 0.241 0.4061 1.2867 1.8468 42GLN HB2 8884 6.414 7.226 0.129 0.3810 -2.7050 1.4137 42GLN CG 8885 6.424 7.412 0.220 -0.1573 -0.6564 0.0975 42GLN HG1 8886 6.347 7.373 0.290 -0.4959 2.0779 1.3492 42GLN HG2 8887 6.366 7.451 0.134 -0.5386 1.0754 1.1043 42GLN CD 8888 6.515 7.520 0.279 -0.6978 0.7758 -0.8018 42GLN OE1 8889 6.615 7.487 0.346 -0.0902 0.4006 -0.0226 42GLN NE2 8890 6.483 7.646 0.262 -0.3253 -0.3899 -0.4324 42GLN HE21 8891 6.524 7.719 0.316 -1.1274 -0.0507 -0.2575 42GLN HE22 8892 6.400 7.669 0.210 -1.2272 -0.7212 0.8157 42GLN C 8893 6.689 7.230 0.003 -0.0749 -0.3324 -0.4301 42GLN O 8894 6.808 7.238 0.042 -0.1748 -0.2480 -0.2836 43ALA N 8895 6.644 7.140 15.373 -0.4502 -0.5433 -0.4222 43ALA HN 8896 6.550 7.133 15.341 -0.2497 -1.1461 -0.9012 43ALA CA 8897 6.743 7.045 15.317 -0.3103 -0.1209 -0.1401 43ALA HA 8898 6.776 6.986 15.401 0.8104 -0.8347 -1.0588 43ALA CB 8899 6.664 6.948 15.237 0.4738 0.3484 0.2475 43ALA HB1 8900 6.723 6.864 15.194 -0.9339 -1.3694 1.4849 43ALA HB2 8901 6.607 7.004 15.160 -0.8821 -0.0672 0.9107 43ALA HB3 8902 6.591 6.896 15.302 0.3887 -0.7111 -0.6695 43ALA C 8903 6.857 7.106 15.238 0.8498 0.1437 -0.1517 43ALA O 8904 6.970 7.065 15.256 0.1245 -0.3820 0.1854 44ARG N 8905 6.841 7.214 15.152 0.0334 -0.5441 -0.4607 44ARG HN 8906 6.749 7.247 15.135 -0.1150 -1.3966 -1.4266 44ARG CA 8907 6.947 7.301 15.099 0.5713 -0.0154 0.0413 44ARG HA 8908 7.013 7.235 15.044 2.1116 1.5561 -0.0480 44ARG CB 8909 6.883 7.395 14.989 -0.4006 0.3876 -0.2574 44ARG HB1 8910 6.806 7.454 15.042 -1.0013 1.9619 -2.7141 44ARG HB2 8911 6.828 7.335 14.913 1.1256 -1.0505 -0.2967 44ARG CG 8912 6.985 7.485 14.920 0.2090 0.4711 -0.1387 44ARG HG1 8913 7.020 7.549 15.004 -3.1274 0.5539 1.3366 44ARG HG2 8914 6.930 7.537 14.840 0.0491 -0.6730 -0.7891 44ARG CD 8915 7.108 7.404 14.867 0.6870 -0.5829 -0.3614 44ARG HD1 8916 7.076 7.327 14.793 -0.6812 -0.1532 -0.2494 44ARG HD2 8917 7.169 7.343 14.937 3.9528 -0.6775 -3.0652 44ARG NE 8918 7.191 7.508 14.797 0.4667 -0.2454 -0.1904 44ARG HE 8919 7.218 7.578 14.863 -1.4530 0.0633 0.3246 44ARG CZ 8920 7.167 7.550 14.671 0.4330 0.1258 0.8663 44ARG NH1 8921 7.104 7.482 14.579 -0.2584 0.1113 0.4664 44ARG HH11 8922 7.078 7.392 14.614 1.0593 1.0260 4.3163 44ARG HH12 8923 7.100 7.513 14.484 -0.4301 0.0546 0.4546 44ARG NH2 8924 7.211 7.669 14.643 -0.1032 -0.5442 0.5319 44ARG HH21 8925 7.220 7.702 14.549 1.8897 0.1226 0.9058 44ARG HH22 8926 7.257 7.719 14.716 -1.2605 2.8217 -0.8559 44ARG C 8927 7.033 7.378 15.198 0.1697 0.3079 0.0529 44ARG O 8928 7.149 7.384 15.189 -0.6888 -0.0529 0.3963 45LYS N 8929 6.963 7.430 15.301 -0.8445 -0.5659 0.3602 45LYS HN 8930 6.864 7.430 15.297 -0.8323 0.8373 -1.3239 45LYS CA 8931 7.034 7.490 15.408 0.1018 -0.4001 0.0564 45LYS HA 8932 7.110 7.555 15.367 0.5593 -0.8924 0.1147 45LYS CB 8933 6.939 7.570 0.051 0.0239 -0.0261 -0.1796 45LYS HB1 8934 6.993 7.573 0.148 2.4948 -3.5791 -1.2541 45LYS HB2 8935 6.849 7.505 0.057 -1.2305 1.5904 -0.7363 45LYS CG 8936 6.892 7.711 0.005 0.7954 0.8613 -0.4675 45LYS HG1 8937 6.828 7.753 0.085 0.5069 -1.1226 0.3969 45LYS HG2 8938 6.828 7.697 15.376 -1.4436 1.4234 0.9663 45LYS CD 8939 7.006 7.812 15.440 -0.4658 0.2074 -0.2372 45LYS HD1 8940 6.957 7.905 15.403 0.0057 0.7345 0.4280 45LYS HD2 8941 7.067 7.769 15.358 -1.0001 1.3372 -1.2506 45LYS CE 8942 7.087 7.844 0.103 -0.2795 -0.9414 0.5188 45LYS HE1 8943 7.159 7.763 0.127 2.7993 1.7009 1.0100 45LYS HE2 8944 7.008 7.858 0.180 -2.6588 -4.4677 -1.0420 45LYS NZ 8945 7.174 7.968 0.079 -0.2900 -0.0276 0.4725 45LYS HZ1 8946 7.214 7.986 0.173 0.0202 -1.3600 0.6163 45LYS HZ2 8947 7.122 8.055 0.055 0.7360 1.0019 1.8095 45LYS HZ3 8948 7.254 7.948 0.015 2.3609 1.4696 3.0554 45LYS C 8949 7.119 7.392 0.027 0.4292 -0.5342 0.0241 45LYS O 8950 7.235 7.426 0.057 0.3610 0.1879 -0.3172 46LEU N 8951 7.071 7.272 0.051 0.2323 -0.2338 0.1188 46LEU HN 8952 6.978 7.253 0.019 0.6343 -0.7477 -0.7481 46LEU CA 8953 7.148 7.159 0.099 -0.2793 -0.5037 0.0842 46LEU HA 8954 7.186 7.186 0.196 1.8526 -0.1759 -0.7866 46LEU CB 8955 7.057 7.037 0.135 1.2067 -0.1749 -0.2251 46LEU HB1 8956 6.998 7.024 0.042 0.0874 -0.1405 0.4605 46LEU HB2 8957 6.986 7.084 0.207 0.0843 -3.1703 0.7839 46LEU CG 8958 7.113 6.904 0.180 -0.3693 0.3163 0.7125 46LEU HG 8959 7.196 6.879 0.110 -1.9630 -0.8843 -0.8449 46LEU CD1 8960 7.176 6.907 0.324 0.2110 0.4432 0.3204 46LEU HD11 8961 7.092 6.927 0.394 0.5688 1.2617 0.5271 46LEU HD12 8962 7.246 6.991 0.340 -0.4447 0.8183 1.2553 46LEU HD13 8963 7.218 6.809 0.355 1.5446 1.4961 1.9932 46LEU CD2 8964 7.002 6.798 0.155 0.1074 0.1392 0.3306 46LEU HD21 8965 7.022 6.693 0.185 1.0262 0.4730 0.9214 46LEU HD22 8966 6.987 6.789 0.045 0.2632 -0.2388 0.3383 46LEU HD23 8967 6.908 6.839 0.197 -0.3816 -0.2091 -0.3871 46LEU C 8968 7.269 7.117 0.016 0.3917 0.0190 0.7610 46LEU O 8969 7.374 7.107 0.069 0.1634 0.5653 -0.2475 47VAL N 8970 7.257 7.098 15.342 0.0884 -0.2513 0.4167 47VAL HN 8971 7.165 7.110 15.304 -0.0372 -2.3608 -0.0941 47VAL CA 8972 7.366 7.078 15.251 -0.2650 -0.2529 0.5280 47VAL HA 8973 7.420 6.987 15.273 1.1873 0.3711 -0.3153 47VAL CB 8974 7.318 7.048 15.111 -0.4412 0.1176 0.2402 47VAL HB 8975 7.242 7.124 15.085 -1.1036 -0.9650 -1.0890 47VAL CG1 8976 7.432 7.058 15.006 0.0404 0.3313 0.1987 47VAL HG11 8977 7.494 7.150 15.016 1.9816 -1.0422 1.5229 47VAL HG12 8978 7.393 7.040 14.904 0.6295 -0.7315 0.1484 47VAL HG13 8979 7.510 6.981 15.019 0.1178 0.2543 -0.6678 47VAL CG2 8980 7.259 6.908 15.114 -1.0374 0.8482 0.0870 47VAL HG21 8981 7.332 6.843 15.167 -0.6966 2.0011 1.0533 47VAL HG22 8982 7.237 6.869 15.012 -0.2610 0.6901 -0.0270 47VAL HG23 8983 7.164 6.900 15.171 -0.8057 -1.6490 0.2309 47VAL C 8984 7.465 7.194 15.258 1.4703 -0.4213 -0.3494 47VAL O 8985 7.584 7.170 15.276 0.1535 0.7566 -0.3238 48GLU N 8986 7.416 7.324 15.252 0.0491 -0.2887 -0.2947 48GLU HN 8987 7.324 7.343 15.218 0.6152 -1.7322 -2.8418 48GLU CA 8988 7.504 7.432 15.273 -0.7821 0.3641 0.3400 48GLU HA 8989 7.584 7.425 15.201 -1.3116 -2.1252 -0.0813 48GLU CB 8990 7.430 7.569 15.259 0.6483 -0.1772 -0.3264 48GLU HB1 8991 7.332 7.562 15.311 1.5123 -0.7774 1.2945 48GLU HB2 8992 7.413 7.577 15.149 0.0716 -1.6165 -0.3592 48GLU CG 8993 7.499 7.697 15.310 0.5595 -0.2357 -0.1395 48GLU HG1 8994 7.597 7.690 15.259 1.1032 -0.8116 0.9601 48GLU HG2 8995 7.517 7.708 15.419 0.8290 1.9852 -0.3743 48GLU CD 8996 7.420 7.819 15.264 0.1914 -0.1983 -0.5142 48GLU OE1 8997 7.374 7.886 15.363 -0.2026 0.4638 0.3750 48GLU OE2 8998 7.408 7.843 15.144 0.4413 0.1215 0.4145 48GLU C 8999 7.584 7.429 15.405 0.1632 -0.5703 0.6050 48GLU O 9000 7.706 7.431 15.398 0.1398 0.3695 0.6170 49GLN N 9001 7.514 7.402 0.057 0.1148 0.6524 -0.2644 49GLN HN 9002 7.414 7.394 0.057 0.0977 0.4155 1.5445 49GLN CA 9003 7.571 7.395 0.190 -0.5424 0.0014 -0.0099 49GLN HA 9004 7.614 7.486 0.227 -1.3490 -0.1492 1.3864 49GLN CB 9005 7.451 7.374 0.286 0.9953 0.4410 0.1098 49GLN HB1 9006 7.402 7.285 0.241 1.2748 0.2051 0.2663 49GLN HB2 9007 7.397 7.467 0.257 0.1568 -0.7851 -2.6432 49GLN CG 9008 7.469 7.345 0.439 -0.2200 0.0876 -0.6639 49GLN HG1 9009 7.533 7.254 0.442 -0.9919 -0.4986 -1.6661 49GLN HG2 9010 7.375 7.328 0.496 -0.2739 -2.0261 -1.3202 49GLN CD 9011 7.544 7.454 0.510 0.1966 0.9009 -0.2467 49GLN OE1 9012 7.517 7.570 0.488 -0.3939 -0.2126 0.1531 49GLN NE2 9013 7.642 7.415 0.604 -0.0021 -0.0098 0.4525 49GLN HE21 9014 7.653 7.322 0.639 -0.9403 0.3618 1.8220 49GLN HE22 9015 7.700 7.487 0.642 -0.0521 0.4981 -0.4146 49GLN C 9016 7.668 7.286 0.202 -0.4521 -0.6516 -0.0338 49GLN O 9017 7.772 7.298 0.266 0.1263 0.1107 0.0908 50LEU N 9018 7.639 7.171 0.141 0.0498 0.3145 0.2025 50LEU HN 9019 7.552 7.161 0.092 -0.7150 1.1127 1.3274 50LEU CA 9020 7.732 7.051 0.136 0.1465 0.6646 -0.4095 50LEU HA 9021 7.759 7.037 0.240 -2.3760 -1.4606 0.0762 50LEU CB 9022 7.656 6.920 0.099 0.4197 0.0855 -0.0524 50LEU HB1 9023 7.731 6.838 0.094 -0.7774 -1.0652 0.2798 50LEU HB2 9024 7.621 6.926 15.455 1.5166 0.8012 -0.3922 50LEU CG 9025 7.555 6.889 0.207 0.1724 -0.4599 -0.0134 50LEU HG 9026 7.493 6.979 0.225 0.4736 -0.3028 0.2665 50LEU CD1 9027 7.465 6.776 0.147 0.1571 0.0568 -0.1959 50LEU HD11 9028 7.525 6.684 0.136 0.2312 -0.2624 2.2507 50LEU HD12 9029 7.412 6.800 0.053 0.4833 -2.7436 -1.1589 50LEU HD13 9030 7.381 6.756 0.218 0.5685 0.6748 0.4812 50LEU CD2 9031 7.619 6.841 0.334 0.3546 -1.0188 0.1408 50LEU HD21 9032 7.668 6.747 0.302 2.2156 0.8242 -2.9116 50LEU HD22 9033 7.544 6.838 0.416 0.9917 0.6821 0.8270 50LEU HD23 9034 7.693 6.918 0.363 0.7189 -1.0936 -0.5712 50LEU C 9035 7.860 7.069 0.058 0.0822 0.3270 -0.0408 50LEU O 9036 7.964 7.029 0.114 -0.7950 0.1094 -0.0518 51LYS N 9037 7.865 7.133 15.399 0.0990 0.0583 0.2058 51LYS HN 9038 7.791 7.185 15.356 0.6339 0.5608 -0.1334 51LYS CA 9039 7.988 7.183 15.341 -0.9147 -0.2490 -0.0066 51LYS HA 9040 8.062 7.107 15.319 0.1349 1.2086 -1.8993 51LYS CB 9041 7.957 7.261 15.206 0.0668 -0.6562 0.4277 51LYS HB1 9042 8.047 7.307 15.161 0.3237 -0.2646 1.3228 51LYS HB2 9043 7.884 7.336 15.243 -0.4146 -0.9026 -0.0173 51LYS CG 9044 7.896 7.163 15.106 -0.0059 -0.2281 -0.0996 51LYS HG1 9045 7.803 7.111 15.138 -0.4764 0.0333 -1.0152 51LYS HG2 9046 7.963 7.078 15.083 -0.0823 -0.1407 -0.6423 51LYS CD 9047 7.878 7.230 14.965 0.7311 -0.6841 0.5352 51LYS HD1 9048 7.973 7.273 14.928 1.1461 0.6434 2.9350 51LYS HD2 9049 7.821 7.322 14.989 -0.2298 -1.2454 0.4806 51LYS CE 9050 7.791 7.150 14.871 0.5822 0.0093 1.2668 51LYS HE1 9051 7.689 7.149 14.914 -0.3858 0.2250 -0.8953 51LYS HE2 9052 7.823 7.046 14.848 2.5831 0.7120 0.6090 51LYS NZ 9053 7.779 7.218 14.743 -0.1593 0.4764 0.0490 51LYS HZ1 9054 7.873 7.204 14.700 -0.4218 0.2671 -0.4726 51LYS HZ2 9055 7.765 7.320 14.755 0.8323 0.7477 -0.8926 51LYS HZ3 9056 7.712 7.171 14.679 -1.2900 0.6437 1.0772 51LYS C 9057 8.067 7.282 15.426 -0.2313 -0.5438 -0.6011 51LYS O 9058 8.192 7.276 15.437 -0.2237 0.4492 -0.5370 52MET N 9059 8.002 7.383 0.031 0.1925 0.0349 0.0613 52MET HN 9060 7.903 7.395 0.026 -0.0960 -1.8729 0.3752 52MET CA 9061 8.067 7.472 0.122 -0.2556 0.1581 -0.6408 52MET HA 9062 8.137 7.525 0.059 0.2322 1.2034 0.7275 52MET CB 9063 7.980 7.600 0.156 -0.2821 -0.3891 0.4536 52MET HB1 9064 8.051 7.675 0.198 -0.9873 1.0721 -0.8366 52MET HB2 9065 7.907 7.579 0.237 -1.3517 -0.6746 -0.5408 52MET CG 9066 7.921 7.670 0.033 -0.4294 -0.2438 1.4820 52MET HG1 9067 7.839 7.733 0.073 -1.2341 0.3505 -0.9242 52MET HG2 9068 7.868 7.599 15.427 -0.5242 0.7049 0.5129 52MET SD 9069 8.032 7.773 15.391 0.2405 0.0778 0.0736 52MET CE 9070 8.060 7.645 15.264 0.1146 -0.4315 0.3584 52MET HE1 9071 8.115 7.556 15.301 -0.9877 0.2639 4.0767 52MET HE2 9072 8.126 7.681 15.182 -2.2461 -0.5141 -1.7206 52MET HE3 9073 7.968 7.609 15.212 0.5551 -0.6175 -0.3038 52MET C 9074 8.119 7.403 0.247 0.4483 0.8203 -0.5375 52MET O 9075 8.227 7.432 0.297 0.0408 -0.1815 -0.1227 53GLU N 9076 8.042 7.309 0.305 0.0419 -0.1169 -0.3535 53GLU HN 9077 7.951 7.292 0.268 0.1758 1.1362 -1.3155 53GLU CA 9078 8.077 7.224 0.415 0.8260 0.2440 -0.1803 53GLU HA 9079 8.120 7.284 0.494 2.0897 -2.4108 1.3036 53GLU CB 9080 7.952 7.146 0.477 -0.7361 0.2031 0.1314 53GLU HB1 9081 7.917 7.086 0.391 -1.1837 2.4275 -1.3427 53GLU HB2 9082 7.869 7.219 0.492 -2.0117 -1.0875 -0.4509 53GLU CG 9083 7.976 7.075 0.616 -0.6506 -0.6486 -0.0352 53GLU HG1 9084 8.059 7.007 0.586 1.4468 1.9926 -0.6519 53GLU HG2 9085 7.887 7.026 0.660 -0.8356 0.3395 0.7253 53GLU CD 9086 8.041 7.175 0.711 -0.1856 -0.3390 0.5542 53GLU OE1 9087 7.989 7.283 0.744 -0.1521 -0.0879 -0.0486 53GLU OE2 9088 8.154 7.149 0.748 0.3196 -0.1164 -0.6085 53GLU C 9089 8.197 7.135 0.386 -0.0149 0.3744 0.1633 53GLU O 9090 8.289 7.124 0.468 -0.3165 -0.0169 -0.2702 54ALA N 9091 8.210 7.079 0.263 -0.5831 -0.7309 -0.3017 54ALA HN 9092 8.131 7.088 0.203 -0.4846 1.9179 -0.1697 54ALA CA 9093 8.317 6.990 0.229 1.0179 0.1855 -0.7003 54ALA HA 9094 8.329 6.911 0.302 -2.0235 -2.6945 -2.9697 54ALA CB 9095 8.277 6.933 0.096 -0.0079 -0.1268 0.0453 54ALA HB1 9096 8.197 6.860 0.119 -0.9940 0.9771 0.2040 54ALA HB2 9097 8.358 6.883 0.038 -0.9029 0.4039 -1.7335 54ALA HB3 9098 8.235 7.010 0.028 -0.6242 0.7119 1.3348 54ALA C 9099 8.448 7.058 0.217 0.2351 0.3802 0.0790 54ALA O 9100 8.547 6.987 0.226 0.7144 -0.1324 -0.6125 55ASN N 9101 8.454 7.190 0.193 -0.9782 0.3257 0.8271 55ASN HN 9102 8.372 7.247 0.202 -0.1030 2.2008 -1.7506 55ASN CA 9103 8.584 7.256 0.183 -0.0335 -0.3671 0.1458 55ASN HA 9104 8.649 7.195 0.122 -0.0930 -1.5725 1.2256 55ASN CB 9105 8.555 7.404 0.133 0.3178 0.5618 0.1968 55ASN HB1 9106 8.654 7.454 0.137 0.8292 -0.4694 1.5183 55ASN HB2 9107 8.490 7.469 0.194 -1.8499 -2.7524 1.6902 55ASN CG 9108 8.505 7.409 15.454 0.7954 -0.8057 -0.6990 55ASN OD1 9109 8.543 7.332 15.363 -0.3524 -0.0445 0.4861 55ASN ND2 9110 8.407 7.502 15.429 0.6127 -0.0625 0.4576 55ASN HD21 9111 8.360 7.550 0.042 3.2834 3.1544 0.2962 55ASN HD22 9112 8.371 7.510 15.336 0.7897 1.2181 0.4814 55ASN C 9113 8.656 7.275 0.324 0.0054 -0.4104 0.1480 55ASN O 9114 8.776 7.257 0.338 -0.7049 -0.6054 0.0695 56ILE N 9115 8.573 7.305 0.423 0.3051 -0.4664 -0.0483 56ILE HN 9116 8.477 7.278 0.422 -0.1392 0.9779 0.6500 56ILE CA 9117 8.627 7.350 0.553 -0.2107 -0.2290 -0.0697 56ILE HA 9118 8.694 7.429 0.524 1.0690 -1.4754 -0.6346 56ILE CB 9119 8.515 7.405 0.645 0.5487 -0.1175 -0.1179 56ILE HB 9120 8.444 7.321 0.661 -0.7129 0.9367 0.0139 56ILE CG2 9121 8.574 7.450 0.781 0.0654 -0.3780 0.1394 56ILE HG21 9122 8.487 7.484 0.841 0.2949 0.6719 -0.1024 56ILE HG22 9123 8.644 7.532 0.753 -0.9106 0.0798 -1.0532 56ILE HG23 9124 8.620 7.383 0.857 -0.4586 -0.0429 0.7537 56ILE CG1 9125 8.432 7.521 0.580 -0.0135 0.4715 0.0221 56ILE HG11 9126 8.347 7.551 0.645 -0.6948 1.0079 -1.0978 56ILE HG12 9127 8.381 7.488 0.487 -1.8331 0.8773 0.8167 56ILE CD 9128 8.522 7.634 0.537 0.4454 -0.8154 0.4956 56ILE HD1 9129 8.454 7.722 0.535 -2.1785 -2.7234 -0.8188 56ILE HD2 9130 8.555 7.618 0.432 -3.0572 -0.2752 -0.8590 56ILE HD3 9131 8.605 7.663 0.604 -0.3163 -0.5613 1.3446 56ILE C 9132 8.697 7.241 0.631 -0.5753 0.8729 -0.0747 56ILE O 9133 8.656 7.126 0.637 -0.4929 -0.0117 0.3876 57ASP N 9134 8.813 7.271 0.692 0.0528 0.0623 0.2325 57ASP HN 9135 8.848 7.364 0.694 0.8117 -0.2303 1.2489 57ASP CA 9136 8.898 7.177 0.761 -0.5372 -0.2510 -0.0194 57ASP HA 9137 8.881 7.081 0.715 0.6854 0.4577 -2.1267 57ASP CB 9138 9.045 7.218 0.729 -0.0175 -0.4155 0.6130 57ASP HB1 9139 9.079 7.288 0.809 -0.9731 1.9071 -0.8966 57ASP HB2 9140 9.061 7.274 0.635 2.0990 2.7806 2.6618 57ASP CG 9141 9.138 7.102 0.715 -0.4154 0.8352 -0.4218 57ASP OD1 9142 9.107 6.992 0.775 0.5515 -0.1780 -0.4737 57ASP OD2 9143 9.249 7.128 0.664 -0.1741 0.3672 -1.0622 57ASP C 9144 8.871 7.162 0.906 -0.3620 0.1224 -0.0547 57ASP O 9145 8.956 7.184 0.992 -0.4160 -0.4768 -0.0898 58ARG N 9146 8.750 7.107 0.929 -0.2370 -0.7376 0.6940 58ARG HN 9147 8.695 7.063 0.859 -0.9987 0.8691 0.2263 58ARG CA 9148 8.694 7.088 1.055 0.0096 -0.2783 0.2376 58ARG HA 9149 8.681 7.185 1.100 0.7259 0.0140 -0.1569 58ARG CB 9150 8.557 7.017 1.027 -0.8977 -0.2282 -0.0997 58ARG HB1 9151 8.520 6.971 1.121 0.8862 -1.5868 -0.0084 58ARG HB2 9152 8.569 6.928 0.962 -1.3638 -0.4448 0.1062 58ARG CG 9153 8.455 7.098 0.963 -0.1254 -0.1756 -0.3188 58ARG HG1 9154 8.367 7.032 0.947 0.1462 -0.9262 1.1478 58ARG HG2 9155 8.491 7.139 0.865 -1.2573 1.4413 -0.0997 58ARG CD 9156 8.399 7.220 1.034 0.4150 0.1323 0.1056 58ARG HD1 9157 8.483 7.288 1.060 0.2235 0.5524 -0.3620 58ARG HD2 9158 8.350 7.185 1.127 1.2482 0.3839 0.6600 58ARG NE 9159 8.285 7.285 0.951 0.1021 1.2829 0.3405 58ARG HE 9160 8.239 7.246 0.871 0.7592 0.3532 0.3963 58ARG CZ 9161 8.218 7.392 0.994 -0.2270 -0.3546 0.2406 58ARG NH1 9162 8.281 7.468 1.088 -0.1813 -0.3955 -0.4793 58ARG HH11 9163 8.377 7.451 1.111 -0.3441 -3.0676 -1.4546 58ARG HH12 9164 8.239 7.558 1.097 -0.0150 -0.3306 -0.3390 58ARG NH2 9165 8.105 7.431 0.946 0.2285 0.3385 0.1214 58ARG HH21 9166 8.070 7.372 0.872 -2.8644 1.3595 0.6417 58ARG HH22 9167 8.061 7.509 0.990 -0.6928 0.7786 -1.4745 58ARG C 9168 8.783 7.010 1.147 0.4015 0.1513 -0.1083 58ARG O 9169 8.839 6.911 1.113 -0.1625 0.6282 0.8445 59ILE N 9170 8.796 7.060 1.264 -0.2863 -0.3307 -0.6225 59ILE HN 9171 8.730 7.130 1.289 0.5691 0.6152 -0.9781 59ILE CA 9172 8.889 7.012 1.370 0.5828 -0.0014 -0.5749 59ILE HA 9173 8.992 7.027 1.342 1.1953 1.1251 1.9244 59ILE CB 9174 8.862 7.102 1.498 0.3392 0.4610 0.4184 59ILE HB 9175 8.758 7.091 1.535 -0.4192 1.2097 -1.3809 59ILE CG2 9176 8.964 7.064 1.614 0.3130 0.0327 0.4304 59ILE HG21 9177 8.964 7.119 1.710 -0.1835 2.1053 -0.6871 59ILE HG22 9178 9.058 7.085 1.559 0.0099 1.1467 0.2966 59ILE HG23 9179 8.970 6.956 1.639 2.8322 0.2178 0.8548 59ILE CG1 9180 8.864 7.256 1.468 0.6552 0.5248 -0.3290 59ILE HG11 9181 8.790 7.284 1.390 0.3041 0.3255 -0.0678 59ILE HG12 9182 8.967 7.272 1.428 0.8961 -2.3918 -1.0579 59ILE CD 9183 8.841 7.344 1.594 -0.1109 0.1567 -0.3992 59ILE HD1 9184 8.918 7.332 1.674 -2.4218 -1.0572 1.7941 59ILE HD2 9185 8.739 7.325 1.634 -0.1647 0.2668 -0.4819 59ILE HD3 9186 8.844 7.448 1.553 0.7253 -0.0626 -0.9285 59ILE C 9187 8.876 6.863 1.412 0.6906 -0.0928 1.0663 59ILE O 9188 8.769 6.804 1.401 -0.0187 -0.0868 0.3254 60LYS N 9189 8.990 6.803 1.444 -0.4620 0.2001 -0.0473 60LYS HN 9190 9.075 6.850 1.422 0.4129 -1.4092 -0.1877 60LYS CA 9191 8.991 6.663 1.493 -0.2850 -0.4276 -0.1652 60LYS HA 9192 8.922 6.606 1.434 -1.7101 0.7285 0.3158 60LYS CB 9193 9.128 6.609 1.464 -0.0090 0.2581 0.4781 60LYS HB1 9194 9.136 6.505 1.503 0.8040 -0.6463 -1.9437 60LYS HB2 9195 9.209 6.666 1.515 0.9402 0.2728 -0.9982 60LYS CG 9196 9.167 6.598 1.317 -0.4224 -0.0954 0.3957 60LYS HG1 9197 9.143 6.697 1.274 -1.7371 0.0522 1.4271 60LYS HG2 9198 9.090 6.546 1.256 0.6593 1.2799 -2.3265 60LYS CD 9199 9.304 6.545 1.288 -0.6419 -0.3242 1.3380 60LYS HD1 9200 9.372 6.623 1.328 -0.5709 -0.2739 1.1201 60LYS HD2 9201 9.319 6.547 1.178 -0.5488 -1.0040 1.3338 60LYS CE 9202 9.330 6.409 1.351 0.0228 -0.5509 -0.3250 60LYS HE1 9203 9.261 6.332 1.310 1.8645 -1.6084 -1.5955 60LYS HE2 9204 9.334 6.403 1.462 -1.9006 1.9127 -0.0538 60LYS NZ 9205 9.457 6.355 1.295 0.3539 -0.3728 -0.1673 60LYS HZ1 9206 9.459 6.252 1.312 -0.3581 -0.4867 -0.7335 60LYS HZ2 9207 9.543 6.401 1.331 0.6317 -1.6875 0.9559 60LYS HZ3 9208 9.464 6.372 1.193 -0.1155 1.5731 0.0858 60LYS C 9209 8.943 6.638 1.636 -0.2644 0.4561 -0.6904 60LYS O 9210 8.977 6.718 1.723 0.2054 0.0660 0.2785 61VAL N 9211 8.862 6.530 1.667 0.0235 -0.1312 0.1904 61VAL HN 9212 8.847 6.461 1.597 1.3179 0.0763 -0.3341 61VAL CA 9213 8.810 6.511 1.803 0.1697 0.7274 -0.4092 61VAL HA 9214 8.742 6.592 1.822 0.1042 0.8987 -1.3419 61VAL CB 9215 8.723 6.385 1.808 -0.6047 0.2948 0.6082 61VAL HB 9216 8.787 6.299 1.778 2.1937 2.5538 -0.3839 61VAL CG1 9217 8.682 6.345 1.951 -0.0033 -0.0355 -0.2405 61VAL HG11 9218 8.769 6.307 2.008 -1.2054 -3.3071 -0.3752 61VAL HG12 9219 8.599 6.271 1.956 0.3414 -0.4314 -0.3578 61VAL HG13 9220 8.642 6.439 1.994 -2.1168 0.1459 -2.3976 61VAL CG2 9221 8.606 6.398 1.713 0.4939 0.5989 0.3597 61VAL HG21 9222 8.647 6.412 1.611 -0.3701 -0.8378 -0.2022 61VAL HG22 9223 8.547 6.489 1.736 1.9747 1.8222 -0.4628 61VAL HG23 9224 8.550 6.303 1.709 1.4829 0.0428 -0.6233 61VAL C 9225 8.895 6.524 1.931 0.0635 -1.0884 -1.1368 61VAL O 9226 8.849 6.604 2.020 0.1996 0.1294 -0.0688 62SER N 9227 9.014 6.460 1.940 0.3561 -0.3090 -0.2901 62SER HN 9228 9.049 6.405 1.864 1.1887 -0.2692 0.0484 62SER CA 9229 9.105 6.472 2.051 -0.0269 0.5177 0.0429 62SER HA 9230 9.049 6.446 2.140 0.6020 -1.4345 -0.0868 62SER CB 9231 9.234 6.386 2.040 0.0703 0.3307 -0.7146 62SER HB1 9232 9.282 6.388 2.140 2.3012 -2.1989 -1.6104 62SER HB2 9233 9.294 6.415 1.951 1.2327 -0.4812 -0.2110 62SER OG 9234 9.196 6.251 2.029 0.1984 0.2737 0.6398 62SER HG1 9235 9.158 6.242 1.942 1.5564 -0.3848 0.0881 62SER C 9236 9.148 6.620 2.071 -0.1788 -0.0339 -0.1890 62SER O 9237 9.139 6.671 2.182 0.8216 -0.4830 -0.1820 63LYS N 9238 9.177 6.696 1.961 0.0160 0.1436 0.8475 63LYS HN 9239 9.169 6.651 1.873 -0.2727 -1.8319 1.8465 63LYS CA 9240 9.211 6.838 1.962 0.0863 0.1219 -0.1640 63LYS HA 9241 9.294 6.854 2.029 -0.0479 -0.6625 0.2038 63LYS CB 9242 9.261 6.889 1.824 -0.5697 -0.6394 -0.4921 63LYS HB1 9243 9.172 6.865 1.762 -0.9120 0.9797 -0.6891 63LYS HB2 9244 9.354 6.838 1.793 0.0062 -0.8756 1.4797 63LYS CG 9245 9.281 7.038 1.808 0.4865 0.3914 0.8281 63LYS HG1 9246 9.189 7.100 1.810 1.5843 2.2864 -1.5777 63LYS HG2 9247 9.323 7.045 1.705 1.8869 -3.0995 1.0325 63LYS CD 9248 9.389 7.114 1.896 0.3578 -0.0226 -1.0456 63LYS HD1 9249 9.485 7.059 1.890 0.9360 0.9410 -1.0109 63LYS HD2 9250 9.353 7.117 2.002 1.1148 3.7418 -0.7446 63LYS CE 9251 9.407 7.261 1.865 -0.1131 0.2606 -0.0272 63LYS HE1 9252 9.314 7.320 1.877 -0.7615 -1.0720 2.0037 63LYS HE2 9253 9.441 7.283 1.761 1.2649 -0.5828 0.2280 63LYS NZ 9254 9.491 7.316 1.970 0.3259 -0.3669 0.1094 63LYS HZ1 9255 9.477 7.263 2.059 1.0659 -0.1082 0.3825 63LYS HZ2 9256 9.472 7.417 1.983 2.3817 -0.0871 1.2694 63LYS HZ3 9257 9.588 7.306 1.934 -0.2223 0.3487 -1.6746 63LYS C 9258 9.089 6.917 2.004 0.0163 -0.3220 0.3439 63LYS O 9259 9.110 7.010 2.081 0.3768 -0.0656 -0.1064 64ALA N 9260 8.964 6.879 1.961 -0.7609 -0.0965 0.0809 64ALA HN 9261 8.941 6.805 1.898 -0.2770 -0.0196 -0.1890 64ALA CA 9262 8.847 6.958 2.005 0.0275 0.4620 -0.4883 64ALA HA 9263 8.856 7.064 1.982 1.7975 0.3886 -0.3061 64ALA CB 9264 8.726 6.918 1.919 -0.2700 0.5839 -0.7967 64ALA HB1 9265 8.762 6.916 1.814 0.1712 -0.1582 -0.6424 64ALA HB2 9266 8.637 6.984 1.928 -0.9095 -0.1846 -1.3530 64ALA HB3 9267 8.691 6.813 1.931 -0.4906 0.2788 -3.5548 64ALA C 9268 8.819 6.945 2.150 -0.1300 0.5197 0.2377 64ALA O 9269 8.795 7.041 2.218 -0.2368 -0.7266 -0.6311 65ALA N 9270 8.822 6.819 2.198 0.0613 0.3623 -0.9210 65ALA HN 9271 8.837 6.744 2.135 0.9640 -0.6832 0.4705 65ALA CA 9272 8.814 6.793 2.339 0.2521 0.0612 -0.5441 65ALA HA 9273 8.721 6.834 2.375 -0.6546 -1.7467 -0.6636 65ALA CB 9274 8.813 6.636 2.369 0.7526 -0.2063 -0.7357 65ALA HB1 9275 8.727 6.594 2.313 -0.6473 2.2176 -0.5717 65ALA HB2 9276 8.805 6.614 2.477 1.1683 2.9478 0.0534 65ALA HB3 9277 8.901 6.586 2.323 2.9970 1.5421 1.4020 65ALA C 9278 8.920 6.849 2.436 -0.4275 -0.2561 -0.4160 65ALA O 9279 8.900 6.878 2.555 -0.3118 -0.4424 -0.3245 66ALA N 9280 9.044 6.864 2.385 -0.1127 0.0113 0.0004 66ALA HN 9281 9.072 6.829 2.295 -1.6282 -0.6358 -0.2496 66ALA CA 9282 9.156 6.917 2.464 -0.5945 0.4149 0.0233 66ALA HA 9283 9.148 6.888 2.568 -1.3924 -0.2450 -0.2170 66ALA CB 9284 9.274 6.859 2.393 0.4179 0.6436 -0.1358 66ALA HB1 9285 9.268 6.749 2.404 0.5544 0.2730 -2.8768 66ALA HB2 9286 9.372 6.898 2.429 0.5750 1.8542 -1.7322 66ALA HB3 9287 9.264 6.879 2.284 0.4197 2.0929 0.1075 66ALA C 9288 9.171 7.070 2.457 -0.6650 0.6176 -0.4398 66ALA O 9289 9.195 7.131 2.559 -0.0510 -1.0733 0.1225 67ASP N 9290 9.130 7.131 2.343 -0.4858 -0.2139 0.0602 67ASP HN 9291 9.112 7.073 2.264 1.5770 0.5334 -1.0244 67ASP CA 9292 9.096 7.272 2.328 -0.4251 -0.5813 -0.2468 67ASP HA 9293 9.179 7.332 2.361 -2.0323 2.1536 -0.9279 67ASP CB 9294 9.068 7.309 2.180 0.3741 0.4784 0.4898 67ASP HB1 9295 8.994 7.242 2.131 -0.3492 2.3626 -1.1527 67ASP HB2 9296 9.162 7.288 2.125 0.2419 -1.0799 0.8044 67ASP CG 9297 9.026 7.449 2.152 0.8525 0.6713 0.1504 67ASP OD1 9298 9.113 7.537 2.141 -0.6074 0.1644 0.4561 67ASP OD2 9299 8.903 7.473 2.137 -0.1153 -0.1095 0.7192 67ASP C 9300 8.990 7.311 2.426 -0.2189 -0.7195 -0.1471 67ASP O 9301 9.014 7.412 2.496 0.4006 0.4244 -0.3984 68LEU N 9302 8.884 7.228 2.449 -0.3918 0.1466 -0.0518 68LEU HN 9303 8.886 7.152 2.384 4.5728 2.9768 -4.0017 68LEU CA 9304 8.772 7.253 2.545 -0.8120 0.5376 0.2192 68LEU HA 9305 8.726 7.350 2.534 -0.8359 0.5596 0.5176 68LEU CB 9306 8.662 7.146 2.533 -0.0786 0.1303 0.0700 68LEU HB1 9307 8.707 7.052 2.569 0.0418 0.9104 2.0843 68LEU HB2 9308 8.634 7.140 2.425 0.4581 -4.4329 0.0206 68LEU CG 9309 8.532 7.164 2.615 -0.5886 0.5914 -0.4896 68LEU HG 9310 8.551 7.229 2.703 -0.5641 -1.7034 1.2632 68LEU CD1 9311 8.422 7.225 2.519 -0.2467 -0.3910 -0.4452 68LEU HD11 9312 8.416 7.163 2.427 0.8897 0.2106 -0.9463 68LEU HD12 9313 8.460 7.325 2.491 -1.4155 -0.2378 -1.5957 68LEU HD13 9314 8.337 7.233 2.591 1.2980 -1.5922 1.6454 68LEU CD2 9315 8.482 7.032 2.676 0.1060 -0.9870 -0.3626 68LEU HD21 9316 8.558 6.995 2.748 -1.4114 -1.5023 1.0488 68LEU HD22 9317 8.454 6.969 2.589 -2.1581 -2.4567 1.3203 68LEU HD23 9318 8.394 7.042 2.744 1.2896 -2.4879 1.4858 68LEU C 9319 8.821 7.251 2.692 0.5591 -1.0036 -0.2939 68LEU O 9320 8.787 7.338 2.776 0.5967 -0.4226 -0.8558 69MET N 9321 8.915 7.161 2.725 0.0013 0.3674 0.7124 69MET HN 9322 8.929 7.086 2.660 0.5337 2.2306 -1.4236 69MET CA 9323 8.995 7.151 2.843 0.0522 -1.0743 -0.5672 69MET HA 9324 8.923 7.146 2.924 2.1090 -0.2169 1.4141 69MET CB 9325 9.082 7.016 2.864 -0.0022 -0.1414 -0.2201 69MET HB1 9326 9.160 7.041 2.939 1.1646 1.4818 -1.8993 69MET HB2 9327 9.131 6.984 2.770 0.5992 -3.1127 1.0044 69MET CG 9328 8.993 6.903 2.910 0.0057 0.1222 -0.0955 69MET HG1 9329 8.916 6.887 2.831 -0.8696 -1.8952 1.0888 69MET HG2 9330 8.944 6.912 3.009 -0.1068 -2.2827 0.1303 69MET SD 9331 9.069 6.735 2.904 -0.1618 -0.0697 0.3971 69MET CE 9332 8.908 6.650 2.914 -0.4372 0.2107 0.9087 69MET HE1 9333 8.858 6.673 2.818 -0.5585 0.5987 1.0639 69MET HE2 9334 8.843 6.658 3.004 -4.0525 -1.5726 -1.3340 69MET HE3 9335 8.939 6.544 2.921 2.9769 0.9880 -0.1544 69MET C 9336 9.081 7.274 2.870 -0.3721 0.2674 0.0609 69MET O 9337 9.083 7.327 2.983 -0.5630 0.2550 -0.5969 70ALA N 9338 9.157 7.328 2.772 0.5429 -0.2759 -0.2065 70ALA HN 9339 9.163 7.289 2.681 0.8776 -1.6818 0.3943 70ALA CA 9340 9.223 7.456 2.792 -0.2779 1.0277 0.3181 70ALA HA 9341 9.299 7.443 2.869 -2.1416 1.7126 2.3610 70ALA CB 9342 9.301 7.498 2.671 0.7337 0.1394 0.4425 70ALA HB1 9343 9.236 7.507 2.581 0.2316 -1.1237 0.6672 70ALA HB2 9344 9.389 7.433 2.648 0.7748 0.7017 -1.1250 70ALA HB3 9345 9.345 7.600 2.680 2.8767 -0.5404 -1.3153 70ALA C 9346 9.130 7.580 2.820 0.3878 -0.6425 -0.4370 70ALA O 9347 9.157 7.661 2.910 -0.0151 0.1928 0.3971 71TYR N 9348 9.013 7.590 2.745 -0.1946 0.0742 -0.1065 71TYR HN 9349 8.993 7.516 2.681 -1.2614 -0.6643 1.0534 71TYR CA 9350 8.917 7.691 2.757 -0.2032 -0.6559 0.8658 71TYR HA 9351 8.960 7.788 2.735 -1.9247 -0.3297 -1.4541 71TYR CB 9352 8.800 7.660 2.651 0.0322 0.7459 -0.5170 71TYR HB1 9353 8.763 7.556 2.665 3.2923 -0.3657 0.7437 71TYR HB2 9354 8.852 7.671 2.554 -1.8309 2.0024 -1.4237 71TYR CG 9355 8.680 7.756 2.651 -0.3578 0.0677 -0.2255 71TYR CD1 9356 8.570 7.744 2.740 0.4900 -0.3814 -0.3191 71TYR HD1 9357 8.577 7.661 2.808 1.8487 -1.4406 -1.6854 71TYR CE1 9358 8.464 7.836 2.730 -0.6334 0.5352 0.2697 71TYR HE1 9359 8.376 7.810 2.787 -0.5495 -3.1353 -1.0098 71TYR CZ 9360 8.480 7.947 2.646 -0.3751 -0.0718 0.6029 71TYR OH 9361 8.369 8.033 2.636 0.1867 -0.1914 0.8333 71TYR HH 9362 8.329 8.049 2.721 -1.8758 0.5136 -0.2048 71TYR CD2 9363 8.684 7.863 2.561 -0.0854 -0.2936 0.5029 71TYR HD2 9364 8.769 7.869 2.495 -0.8013 -4.4037 -1.1130 71TYR CE2 9365 8.583 7.955 2.555 -0.2661 0.1886 -0.0372 71TYR HE2 9366 8.595 8.044 2.495 -0.6008 0.3108 0.0775 71TYR C 9367 8.853 7.700 2.891 0.1119 0.4661 -1.2219 71TYR O 9368 8.835 7.803 2.951 0.7533 -0.1434 -0.1773 72CYS N 9369 8.815 7.582 2.948 -0.3040 0.1908 -0.1916 72CYS HN 9370 8.824 7.496 2.898 0.7853 -0.8614 1.6987 72CYS CA 9371 8.746 7.568 3.077 -0.2107 -0.7015 0.3868 72CYS HA 9372 8.673 7.647 3.072 1.4678 0.8379 -1.0902 72CYS CB 9373 8.669 7.430 3.091 0.1039 -0.5916 -0.3236 72CYS HB1 9374 8.630 7.418 3.195 -3.2960 0.1330 -1.3835 72CYS HB2 9375 8.740 7.350 3.062 -1.3438 -2.7086 1.6030 72CYS SG 9376 8.509 7.420 2.989 0.4523 0.0272 -0.0164 72CYS HG1 9377 8.469 7.541 3.023 -2.9176 -1.0275 0.1560 72CYS C 9378 8.838 7.593 3.191 -0.8004 0.0707 -0.6392 72CYS O 9379 8.798 7.626 3.302 -0.2148 0.3213 -0.3416 73GLU N 9380 8.977 7.585 3.170 -0.0748 -0.4481 -0.1604 73GLU HN 9381 9.016 7.549 3.085 -2.1572 -1.2630 -0.8170 73GLU CA 9382 9.072 7.624 3.273 -0.8579 0.7947 -0.5855 73GLU HA 9383 9.028 7.612 3.371 -3.1334 -0.6782 -1.6806 73GLU CB 9384 9.201 7.538 3.282 0.0194 -0.5122 -0.0145 73GLU HB1 9385 9.278 7.592 3.340 1.3457 -0.4829 -1.7265 73GLU HB2 9386 9.241 7.545 3.179 -1.2275 -0.1597 -0.4945 73GLU CG 9387 9.180 7.401 3.349 -0.5408 -0.2907 0.0438 73GLU HG1 9388 9.134 7.327 3.280 1.3517 -2.8624 1.3781 73GLU HG2 9389 9.120 7.427 3.439 0.7211 0.2215 0.7620 73GLU CD 9390 9.318 7.353 3.388 -0.3504 0.3142 0.7054 73GLU OE1 9391 9.410 7.342 3.298 0.1348 -0.4822 -0.2033 73GLU OE2 9392 9.337 7.316 3.514 0.3851 -0.2800 0.7077 73GLU C 9393 9.103 7.772 3.263 -0.8743 1.0598 0.0706 73GLU O 9394 9.150 7.839 3.355 -0.3477 -0.0866 0.1417 74ALA N 9395 9.088 7.831 3.142 -1.3022 -0.8308 -0.1961 74ALA HN 9396 9.066 7.773 3.063 0.7613 0.0006 -1.4716 74ALA CA 9397 9.110 7.973 3.122 -0.2035 0.3898 0.3978 74ALA HA 9398 9.194 8.012 3.177 0.1234 -2.0633 1.7721 74ALA CB 9399 9.156 7.998 2.978 0.9165 -0.4887 0.3608 74ALA HB1 9400 9.254 7.953 2.950 1.7930 0.8131 1.2038 74ALA HB2 9401 9.166 8.104 2.944 0.5277 -0.2813 0.8667 74ALA HB3 9402 9.075 7.947 2.922 -0.0727 0.6868 0.6708 74ALA C 9403 8.984 8.060 3.147 0.5698 0.3392 -0.0587 74ALA O 9404 8.993 8.179 3.173 0.2438 -0.4685 0.3844 75HSP N 9405 8.867 7.995 3.151 0.1524 0.0883 -0.1793 75HSP HN 9406 8.873 7.903 3.113 -0.1056 0.6574 -1.7032 75HSP CA 9407 8.742 8.065 3.179 -0.3262 0.0530 0.3923 75HSP HA 9408 8.761 8.170 3.192 -0.0391 0.1721 -0.7985 75HSP CB 9409 8.651 8.053 3.060 0.2523 0.1875 0.7816 75HSP HB1 9410 8.551 8.097 3.083 -0.3583 0.0012 -1.3459 75HSP HB2 9411 8.630 7.944 3.053 0.9293 -0.1714 3.1797 75HSP CD2 9412 8.750 8.054 2.827 0.7063 -0.1997 -0.4347 75HSP HD2 9413 8.733 7.951 2.798 -0.9390 0.4474 -1.9240 75HSP CG 9414 8.702 8.112 2.938 -0.7361 0.3422 -0.1799 75HSP NE2 9415 8.815 8.146 2.757 0.1066 0.9090 0.9956 75HSP HE2 9416 8.863 8.136 2.670 -0.1150 -2.1626 1.1278 75HSP ND1 9417 8.741 8.243 2.929 -0.5470 -0.1594 0.2338 75HSP HD1 9418 8.718 8.310 3.000 -0.7078 0.1121 -0.0722 75HSP CE1 9419 8.811 8.261 2.822 -0.8071 0.2834 0.6822 75HSP HE1 9420 8.865 8.350 2.796 0.8466 -1.3374 -1.8588 75HSP C 9421 8.676 8.020 3.308 0.1169 0.3221 0.1884 75HSP O 9422 8.555 8.034 3.326 -0.1593 0.3550 0.1743 76ALA N 9423 8.755 7.964 3.402 -0.3669 -0.2457 -0.3388 76ALA HN 9424 8.851 7.942 3.388 -0.4223 -0.2130 -0.7996 76ALA CA 9425 8.704 7.910 3.530 0.6155 -0.0598 -0.5321 76ALA HA 9426 8.617 7.852 3.504 1.8785 -1.5931 -1.5500 76ALA CB 9427 8.813 7.808 3.581 0.5122 -0.5354 0.3785 76ALA HB1 9428 8.846 7.740 3.499 -0.5653 0.2582 -0.7705 76ALA HB2 9429 8.781 7.756 3.674 -2.0437 -1.1289 -0.7381 76ALA HB3 9430 8.906 7.860 3.610 -0.3022 0.9914 0.3359 76ALA C 9431 8.672 8.007 3.646 -0.1014 -0.8903 0.0198 76ALA O 9432 8.602 7.977 3.745 0.1179 0.3788 -0.4765 77LYS N 9433 8.735 8.129 3.638 -0.4424 0.3165 0.9344 77LYS HN 9434 8.807 8.140 3.570 0.0467 3.1852 1.7920 77LYS CA 9435 8.716 8.238 3.735 -0.0139 0.0708 0.3317 77LYS HA 9436 8.694 8.185 3.827 2.1975 -1.1142 0.2354 77LYS CB 9437 8.845 8.319 3.755 -0.2118 -0.3495 0.0068 77LYS HB1 9438 8.910 8.250 3.814 0.4015 -0.2933 -0.5922 77LYS HB2 9439 8.825 8.392 3.837 0.0118 -0.9655 0.6199 77LYS CG 9440 8.919 8.378 3.637 0.7059 -0.3094 0.0130 77LYS HG1 9441 8.849 8.449 3.588 -0.2472 0.0254 1.7798 77LYS HG2 9442 8.944 8.297 3.565 4.8969 0.1217 0.7358 77LYS CD 9443 9.045 8.444 3.678 -0.5875 0.1000 -0.2999 77LYS HD1 9444 9.096 8.377 3.750 -0.9744 -1.7339 -1.6621 77LYS HD2 9445 9.017 8.534 3.737 0.7164 1.0085 -1.0156 77LYS CE 9446 9.141 8.480 3.565 -0.0176 0.2136 -0.0233 77LYS HE1 9447 9.195 8.393 3.521 0.4979 0.4086 0.2081 77LYS HE2 9448 9.222 8.544 3.607 1.9049 -0.8287 -1.9175 77LYS NZ 9449 9.078 8.559 3.455 0.2334 -0.0760 0.0929 77LYS HZ1 9450 9.045 8.648 3.497 0.6048 0.1666 -0.1126 77LYS HZ2 9451 9.003 8.503 3.410 -1.3601 2.4104 -0.5393 77LYS HZ3 9452 9.153 8.567 3.382 0.8674 -1.0560 0.6191 77LYS C 9453 8.607 8.340 3.698 -0.1496 -0.6953 -0.1678 77LYS O 9454 8.598 8.450 3.757 0.2200 -0.1277 0.2861 78GLU N 9455 8.532 8.301 3.597 0.6910 0.7063 0.1387 78GLU HN 9456 8.552 8.211 3.560 1.9431 0.8242 0.4707 78GLU CA 9457 8.426 8.382 3.533 -0.2053 0.1958 -0.1548 78GLU HA 9458 8.439 8.484 3.566 2.1067 0.9520 -3.0707 78GLU CB 9459 8.439 8.390 3.372 -0.3245 0.3591 -0.2348 78GLU HB1 9460 8.340 8.422 3.333 -1.1429 -0.3907 1.1406 78GLU HB2 9461 8.450 8.281 3.354 -0.5100 0.6704 -2.3981 78GLU CG 9462 8.559 8.472 3.326 -0.0827 0.3317 -0.8045 78GLU HG1 9463 8.650 8.448 3.383 -0.5555 -0.9512 -0.5417 78GLU HG2 9464 8.543 8.580 3.342 -0.0638 0.3627 -0.9908 78GLU CD 9465 8.592 8.456 3.176 0.3431 -0.6744 -0.4319 78GLU OE1 9466 8.511 8.498 3.086 0.3382 0.4550 0.1603 78GLU OE2 9467 8.706 8.405 3.144 0.3448 -0.3418 0.3943 78GLU C 9468 8.297 8.322 3.575 -0.2730 -0.1901 -0.0698 78GLU O 9469 8.189 8.369 3.542 0.0993 -0.1335 0.1244 79ASP N 9470 8.298 8.208 3.655 -0.8803 0.2970 0.2172 79ASP HN 9471 8.383 8.162 3.678 -0.2098 0.9919 -0.7620 79ASP CA 9472 8.182 8.132 3.689 -0.1898 0.2968 -0.0949 79ASP HA 9473 8.092 8.168 3.641 -0.3409 -1.7876 -1.5104 79ASP CB 9474 8.192 7.992 3.632 -0.6865 -0.4887 -0.1598 79ASP HB1 9475 8.284 7.947 3.676 -1.0471 0.0463 1.2137 79ASP HB2 9476 8.210 8.009 3.524 -0.1154 0.3661 0.0659 79ASP CG 9477 8.087 7.884 3.659 -0.2510 -0.1912 -0.2976 79ASP OD1 9478 8.000 7.901 3.747 0.0788 0.2160 0.2211 79ASP OD2 9479 8.098 7.778 3.592 -0.3260 -0.1941 -0.9594 79ASP C 9480 8.155 8.134 3.833 -0.5355 0.2522 -0.5137 79ASP O 9481 8.236 8.074 3.909 0.2071 1.3405 -0.3849 80PRO N 9482 8.040 8.198 3.876 0.2155 -0.5019 -0.0634 80PRO CD 9483 7.974 8.307 3.802 0.0525 0.1523 0.5131 80PRO HD1 9484 7.897 8.269 3.732 0.7447 1.0432 -0.7620 80PRO HD2 9485 8.050 8.366 3.746 0.1213 -0.5725 -0.1696 80PRO CA 9486 8.011 8.214 4.021 0.9903 -0.3754 0.4780 80PRO HA 9487 8.100 8.257 4.063 2.3547 -3.7327 1.3385 80PRO CB 9488 7.895 8.312 4.021 0.0252 0.1584 -0.6162 80PRO HB1 9489 7.880 8.375 4.111 1.4403 0.8607 -0.8442 80PRO HB2 9490 7.794 8.266 4.006 0.0656 -0.0083 -0.4008 80PRO CG 9491 7.904 8.400 3.900 -0.5518 0.1545 -0.0211 80PRO HG1 9492 7.803 8.439 3.873 -0.8587 1.8313 3.0136 80PRO HG2 9493 7.972 8.484 3.922 -1.1065 1.0191 -1.4990 80PRO C 9494 7.972 8.089 4.095 0.1316 0.0514 -0.2322 80PRO O 9495 7.954 8.092 4.216 -0.1395 0.3129 -0.0849 81LEU N 9496 7.945 7.976 4.020 -0.2451 0.5598 0.2307 81LEU HN 9497 7.946 7.976 3.920 -1.3435 0.6536 0.2083 81LEU CA 9498 7.911 7.855 4.080 -0.3214 -0.4084 0.6383 81LEU HA 9499 7.878 7.866 4.182 -2.6993 0.1437 -0.1237 81LEU CB 9500 7.781 7.793 4.020 -1.3855 -0.5495 -0.1680 81LEU HB1 9501 7.755 7.708 4.087 1.8206 -0.9705 0.6880 81LEU HB2 9502 7.814 7.765 3.917 -1.8455 1.9289 -1.0506 81LEU CG 9503 7.657 7.884 4.005 -0.1386 0.4810 -0.2148 81LEU HG 9504 7.686 7.981 3.960 -5.6457 1.0585 -3.4370 81LEU CD1 9505 7.559 7.826 3.904 -0.1159 0.7530 0.0784 81LEU HD11 9506 7.607 7.790 3.811 0.8597 -0.0016 0.8591 81LEU HD12 9507 7.487 7.907 3.879 0.4277 0.6204 -2.1977 81LEU HD13 9508 7.505 7.739 3.945 -0.2930 0.0971 -1.4595 81LEU CD2 9509 7.588 7.901 4.136 -0.2527 -0.0654 -0.2350 81LEU HD21 9510 7.641 7.966 4.209 -1.9638 0.2555 0.8000 81LEU HD22 9511 7.577 7.806 4.194 1.4977 1.2255 2.4352 81LEU HD23 9512 7.485 7.939 4.118 -0.6530 -0.7137 0.5669 81LEU C 9513 8.024 7.760 4.086 -0.2436 -0.1910 0.7258 81LEU O 9514 8.037 7.666 4.169 -0.2239 0.1337 -0.1679 82LEU N 9515 8.124 7.771 3.996 0.5613 0.0295 0.3942 82LEU HN 9516 8.114 7.822 3.911 1.8282 -4.6186 -2.8584 82LEU CA 9517 8.250 7.701 4.006 -1.0549 0.0746 -0.0066 82LEU HA 9518 8.229 7.595 4.019 -1.3868 0.2035 0.5294 82LEU CB 9519 8.334 7.719 3.878 -0.5753 0.2746 -0.1746 82LEU HB1 9520 8.390 7.814 3.886 -1.6246 0.7784 1.9893 82LEU HB2 9521 8.257 7.712 3.799 -0.8995 -3.5025 0.2830 82LEU CG 9522 8.433 7.605 3.851 0.4546 -0.0999 0.7732 82LEU HG 9523 8.396 7.522 3.914 -1.4413 2.5391 3.3816 82LEU CD1 9524 8.443 7.562 3.703 0.0757 -0.1297 0.7739 82LEU HD11 9525 8.448 7.653 3.639 -2.1524 -0.7663 -0.3934 82LEU HD12 9526 8.354 7.502 3.674 -1.7501 1.9007 1.9057 82LEU HD13 9527 8.535 7.501 3.686 -0.4979 -0.4251 -1.7387 82LEU CD2 9528 8.574 7.645 3.897 0.5562 -0.2258 0.4389 82LEU HD21 9529 8.591 7.747 3.857 -1.5895 -0.9928 -2.8699 82LEU HD22 9530 8.649 7.580 3.846 -0.1305 0.7906 -1.9894 82LEU HD23 9531 8.587 7.651 4.007 -0.6476 -1.0015 0.6381 82LEU C 9532 8.334 7.735 4.125 0.9678 0.4866 0.4416 82LEU O 9533 8.386 7.647 4.193 -0.0401 0.3824 -0.7958 83THR N 9534 8.337 7.873 4.143 0.6895 -0.4641 -0.7281 83THR HN 9535 8.274 7.928 4.088 0.6400 0.3648 0.1186 83THR CA 9536 8.406 7.942 4.260 -0.1839 0.2882 0.1361 83THR HA 9537 8.511 7.933 4.237 -0.2195 -0.9367 0.3538 83THR CB 9538 8.381 8.097 4.273 0.0650 -0.0638 0.2689 83THR HB 9539 8.273 8.115 4.289 -0.0376 1.3465 -1.6301 83THR OG1 9540 8.423 8.155 4.155 -0.3008 -0.0891 0.6332 83THR HG1 9541 8.373 8.120 4.080 0.9707 1.7335 -1.1734 83THR CG2 9542 8.471 8.167 4.376 0.0334 -0.1973 0.0261 83THR HG21 9543 8.468 8.278 4.369 -0.9903 -0.1905 0.4341 83THR HG22 9544 8.576 8.133 4.363 0.9282 1.6048 1.9242 83THR HG23 9545 8.439 8.128 4.475 0.4155 1.2721 0.7642 83THR C 9546 8.373 7.877 4.387 -0.4953 0.0100 -0.7327 83THR O 9547 8.254 7.876 4.422 0.0780 0.2470 0.1857 84PRO N 9548 8.461 7.821 4.467 0.0827 -0.5209 0.5497 84PRO CD 9549 8.599 7.794 4.431 -0.4188 -0.0778 -0.2252 84PRO HD1 9550 8.648 7.870 4.367 -0.2873 -1.2432 -1.5408 84PRO HD2 9551 8.593 7.697 4.379 1.0574 -0.3141 0.0010 84PRO CA 9552 8.432 7.782 4.605 0.0947 0.0418 0.4601 84PRO HA 9553 8.347 7.717 4.596 -1.6192 1.8659 2.2559 84PRO CB 9554 8.562 7.722 4.658 0.5041 0.2481 0.4320 84PRO HB1 9555 8.553 7.612 4.647 -0.1747 0.3621 -0.2226 84PRO HB2 9556 8.583 7.749 4.764 -2.8451 -1.1897 1.5862 84PRO CG 9557 8.670 7.774 4.559 -0.7643 0.4622 0.3591 84PRO HG1 9558 8.689 7.866 4.619 0.6929 -0.8836 2.1027 84PRO HG2 9559 8.753 7.701 4.564 -0.4750 0.5835 -1.8827 84PRO C 9560 8.372 7.893 4.695 0.7743 -0.3467 0.2762 84PRO O 9561 8.424 8.005 4.693 0.1191 0.2209 -0.0177 85VAL N 9562 8.262 7.867 4.765 0.2643 0.3633 -0.9288 85VAL HN 9563 8.229 7.774 4.757 2.9259 -0.5286 -2.8985 85VAL CA 9564 8.199 7.974 4.846 0.1277 0.0166 0.2361 85VAL HA 9565 8.185 8.054 4.775 0.7694 -0.2233 -0.1687 85VAL CB 9566 8.055 7.931 4.891 0.7974 -0.0961 0.8317 85VAL HB 9567 7.997 8.023 4.912 -1.6683 -1.4710 0.4536 85VAL CG1 9568 7.986 7.874 4.768 -0.0013 -0.3682 0.1763 85VAL HG11 9569 7.987 7.936 4.677 0.6341 -0.0022 0.4319 85VAL HG12 9570 7.879 7.845 4.779 -0.5955 1.4092 -0.6691 85VAL HG13 9571 8.025 7.775 4.735 0.1252 -0.2612 0.0079 85VAL CG2 9572 8.035 7.822 5.004 -0.6755 -0.0419 -0.5032 85VAL HG21 9573 8.099 7.845 5.093 0.0837 -0.3111 -0.9642 85VAL HG22 9574 8.072 7.729 4.956 1.3530 1.1592 -1.4384 85VAL HG23 9575 7.930 7.819 5.039 0.1374 -0.5493 2.1646 85VAL C 9576 8.275 8.024 4.965 -0.6560 -0.3407 0.3935 85VAL O 9577 8.319 7.949 5.048 -0.3528 0.2184 -0.5303 86PRO N 9578 8.288 8.152 4.988 0.2267 -0.0116 -0.5970 86PRO CD 9579 8.214 8.256 4.913 -0.2818 0.3733 0.9875 86PRO HD1 9580 8.103 8.247 4.913 -0.2151 -0.5546 1.1987 86PRO HD2 9581 8.247 8.265 4.808 -1.5247 -2.1318 0.3126 86PRO CA 9582 8.384 8.205 5.087 0.0308 -0.4123 0.8564 86PRO HA 9583 8.480 8.160 5.064 -0.2853 0.7305 -3.7257 86PRO CB 9584 8.398 8.346 5.040 -0.4394 0.1323 0.0778 86PRO HB1 9585 8.476 8.348 4.961 0.7301 2.0130 1.2017 86PRO HB2 9586 8.428 8.412 5.124 -1.9587 2.3391 -1.0111 86PRO CG 9587 8.261 8.384 4.977 -0.8959 0.3972 0.6797 86PRO HG1 9588 8.195 8.415 5.061 0.5581 1.0305 1.6453 86PRO HG2 9589 8.262 8.474 4.912 1.1003 0.6004 0.9208 86PRO C 9590 8.345 8.184 5.228 0.4938 0.1343 -0.8279 86PRO O 9591 8.428 8.194 5.315 0.1967 0.0960 -0.2884 87ALA N 9592 8.215 8.159 5.253 0.0298 0.3110 0.0426 87ALA HN 9593 8.159 8.138 5.174 0.7407 -1.9119 0.0656 87ALA CA 9594 8.144 8.158 5.383 1.0901 0.4843 0.4100 87ALA HA 9595 8.050 8.110 5.362 1.3415 0.3551 -0.4883 87ALA CB 9596 8.219 8.072 5.490 0.2334 0.3114 -0.3460 87ALA HB1 9597 8.310 8.122 5.530 0.5376 -1.4398 1.2991 87ALA HB2 9598 8.250 7.982 5.433 1.2297 1.9938 -2.6127 87ALA HB3 9599 8.145 8.045 5.569 -2.0434 -0.6189 -2.6575 87ALA C 9600 8.104 8.297 5.428 0.3256 -0.0310 -0.7830 87ALA O 9601 8.087 8.320 5.550 0.0005 0.7780 -0.4322 88SER N 9602 8.080 8.390 5.331 0.0107 0.4389 0.3186 88SER HN 9603 8.086 8.350 5.240 0.1097 -0.4100 0.6839 88SER CA 9604 8.039 8.535 5.340 -0.4175 0.5076 -0.0752 88SER HA 9605 7.969 8.541 5.422 -0.4604 -0.9144 0.0148 88SER CB 9606 8.157 8.626 5.375 0.1013 -0.2227 0.4671 88SER HB1 9607 8.184 8.603 5.480 -1.9511 -0.5257 0.9693 88SER HB2 9608 8.132 8.734 5.376 -0.5381 -0.3432 -0.9345 88SER OG 9609 8.267 8.612 5.286 0.3171 -0.6227 0.0274 88SER HG1 9610 8.323 8.540 5.317 -0.8604 -1.9808 -0.8285 88SER C 9611 7.992 8.569 5.200 0.0109 -0.4752 0.1180 88SER O 9612 7.992 8.490 5.108 -0.1172 0.1797 -0.5944 89GLU N 9613 7.939 8.684 5.192 0.0656 0.0456 0.1041 89GLU HN 9614 7.939 8.724 5.284 -3.0804 0.1681 0.1577 89GLU CA 9615 7.908 8.757 5.074 0.6353 -0.0661 -0.6712 89GLU HA 9616 7.846 8.838 5.108 -0.2895 -0.9983 -0.0728 89GLU CB 9617 8.027 8.808 4.998 0.8134 0.3756 0.7206 89GLU HB1 9618 7.997 8.848 4.899 -2.1872 -0.8321 1.0357 89GLU HB2 9619 8.090 8.722 4.967 1.6516 0.3345 2.4156 89GLU CG 9620 8.112 8.924 5.073 -0.1565 -0.4674 -0.8287 89GLU HG1 9621 8.166 8.881 5.160 -0.1282 0.3104 -0.4522 89GLU HG2 9622 8.034 8.989 5.116 2.3958 1.2876 1.4544 89GLU CD 9623 8.206 9.005 4.990 0.3626 -0.1193 0.1451 89GLU OE1 9624 8.331 9.015 5.010 0.1966 0.1991 -0.3622 89GLU OE2 9625 8.156 9.071 4.890 0.2060 0.2852 -0.3891 89GLU C 9626 7.810 8.693 4.976 0.2029 -0.5440 0.1713 89GLU O 9627 7.833 8.639 4.867 0.1722 0.2203 -0.7980 90ASN N 9628 7.682 8.704 5.014 -0.5649 0.1784 -0.3805 90ASN HN 9629 7.651 8.747 5.098 -0.8001 1.0616 -0.9065 90ASN CA 9630 7.581 8.641 4.937 -0.8457 0.3303 0.3998 90ASN HA 9631 7.624 8.544 4.917 -1.6461 -0.8912 3.9863 90ASN CB 9632 7.452 8.621 5.027 0.5621 0.3160 -0.3015 90ASN HB1 9633 7.387 8.551 4.970 1.3778 1.2563 -2.4755 90ASN HB2 9634 7.403 8.716 5.057 -1.0360 -0.0628 -1.5722 90ASN CG 9635 7.487 8.529 5.146 0.3771 0.0585 -0.0688 90ASN OD1 9636 7.553 8.423 5.134 0.1493 0.1941 -0.0041 90ASN ND2 9637 7.424 8.555 5.266 -0.3916 0.0060 -0.2300 90ASN HD21 9638 7.385 8.645 5.284 1.9405 1.1914 -0.8898 90ASN HD22 9639 7.435 8.479 5.331 3.5236 0.1994 -0.4845 90ASN C 9640 7.541 8.729 4.818 0.3395 0.1284 0.8904 90ASN O 9641 7.533 8.853 4.826 0.0975 0.0985 -0.5246 91PRO N 9642 7.503 8.671 4.700 -0.2552 -0.1022 -0.0380 91PRO CD 9643 7.525 8.530 4.665 -0.4326 0.4008 0.1937 91PRO HD1 9644 7.481 8.462 4.741 -1.4050 0.3347 -0.4142 91PRO HD2 9645 7.633 8.507 4.667 -0.8365 -1.8130 -0.6245 91PRO CA 9646 7.455 8.752 4.587 -0.0392 0.2178 -0.5155 91PRO HA 9647 7.497 8.852 4.584 1.0924 -0.2240 -0.0435 91PRO CB 9648 7.486 8.661 4.467 0.8563 -0.1660 0.2090 91PRO HB1 9649 7.594 8.681 4.451 1.1816 -1.9623 -0.0688 91PRO HB2 9650 7.428 8.680 4.375 1.5039 -2.1696 -0.6665 91PRO CG 9651 7.464 8.521 4.523 -0.2117 0.0759 -0.6734 91PRO HG1 9652 7.356 8.495 4.520 -0.2650 0.2829 -3.7584 91PRO HG2 9653 7.515 8.455 4.450 0.7610 0.0512 0.0137 91PRO C 9654 7.300 8.773 4.588 -0.2938 -0.4475 -0.1598 91PRO O 9655 7.221 8.680 4.599 -0.3284 -0.0678 0.2894 92PHE N 9656 7.259 8.908 4.583 0.1082 -0.3888 0.5222 92PHE HN 9657 7.325 8.972 4.545 0.1922 -1.6022 -1.4976 92PHE CA 9658 7.120 8.947 4.589 -0.2261 -0.1499 -0.3504 92PHE HA 9659 7.066 8.855 4.602 0.2896 -0.5089 -0.7043 92PHE CB 9660 7.095 9.030 4.730 -0.0034 -0.7191 1.3409 92PHE HB1 9661 6.992 9.070 4.747 0.1616 0.0637 0.5678 92PHE HB2 9662 7.173 9.109 4.722 -0.7905 -0.1486 -1.5747 92PHE CG 9663 7.117 8.939 4.845 0.9008 0.1956 -0.9096 92PHE CD1 9664 7.228 8.965 4.922 0.1633 0.2298 -0.0936 92PHE HD1 9665 7.296 9.040 4.887 -1.1737 0.6310 -1.9585 92PHE CE1 9666 7.237 8.904 5.049 0.4580 0.4561 -0.7314 92PHE HE1 9667 7.320 8.918 5.118 -0.0529 -1.4080 0.3609 92PHE CZ 9668 7.141 8.805 5.083 0.3590 -0.0969 -0.5415 92PHE HZ 9669 7.153 8.759 5.180 2.3414 -0.3351 -0.8692 92PHE CD2 9670 7.024 8.841 4.876 0.2053 0.3107 -0.5271 92PHE HD2 9671 6.937 8.815 4.817 -0.2809 -1.3451 0.8209 92PHE CE2 9672 7.035 8.780 5.000 -0.6388 0.5330 -0.3839 92PHE HE2 9673 6.961 8.706 5.029 -0.0041 0.6399 1.6943 92PHE C 9674 7.072 9.023 4.464 0.3491 0.8638 0.2299 92PHE O 9675 7.142 9.043 4.364 -0.3089 -0.1520 -0.5378 93ARG N 9676 6.939 9.050 4.463 -0.1156 -0.0711 -0.0854 93ARG HN 9677 6.881 9.033 4.541 -0.7603 -0.5047 -0.6452 93ARG CA 9678 6.886 9.145 4.364 -1.0597 0.4836 -0.8346 93ARG HA 9679 6.970 9.191 4.314 -1.1361 -0.3049 -1.7238 93ARG CB 9680 6.790 9.066 4.272 -0.2214 -0.1046 0.1324 93ARG HB1 9681 6.772 9.136 4.187 1.9349 -0.6890 -0.8509 93ARG HB2 9682 6.687 9.041 4.307 -0.5394 -0.3452 -0.9294 93ARG CG 9683 6.841 8.938 4.205 0.1707 -0.1842 -0.3791 93ARG HG1 9684 6.758 8.887 4.152 -0.4015 -1.0715 1.2890 93ARG HG2 9685 6.874 8.865 4.283 -0.4111 1.2490 1.2736 93ARG CD 9686 6.949 8.973 4.099 0.0237 0.3067 -0.8200 93ARG HD1 9687 7.039 9.032 4.128 2.9499 -3.8553 -0.4887 93ARG HD2 9688 6.894 9.030 4.021 -0.8306 0.0850 -0.3976 93ARG NE 9689 6.988 8.852 4.031 -0.0402 0.4434 0.2595 93ARG HE 9690 6.940 8.768 4.056 1.7991 -0.8576 -0.3489 93ARG CZ 9691 7.104 8.835 3.967 -0.0449 -0.6241 -0.2268 93ARG NH1 9692 7.171 8.929 3.908 -0.6934 0.1218 0.7683 93ARG HH11 9693 7.262 8.902 3.876 -1.7873 -1.3279 -1.2831 93ARG HH12 9694 7.138 9.022 3.896 -0.0174 0.1260 -1.5611 93ARG NH2 9695 7.144 8.716 3.931 -0.3932 -0.0103 -0.2523 93ARG HH21 9696 7.087 8.635 3.948 0.1433 -0.0072 1.7048 93ARG HH22 9697 7.222 8.704 3.868 -0.2948 -1.3595 0.0796 93ARG C 9698 6.816 9.248 4.441 0.1154 0.8210 -0.2132 93ARG O 9699 6.799 9.240 4.563 0.1077 0.1193 -0.6594 94GLU N 9700 6.792 9.359 4.382 0.2422 -0.0574 -0.5505 94GLU HN 9701 6.823 9.364 4.287 1.8590 -1.2065 -0.1153 94GLU CA 9702 6.728 9.480 4.447 -0.4116 -0.5506 0.1344 94GLU HA 9703 6.774 9.490 4.545 0.0860 -0.9133 -0.0538 94GLU CB 9704 6.782 9.610 4.376 0.3707 0.1699 0.0719 94GLU HB1 9705 6.721 9.699 4.404 -0.8081 -1.2112 2.1200 94GLU HB2 9706 6.760 9.585 4.270 -0.2208 -3.3547 0.9274 94GLU CG 9707 6.939 9.634 4.398 -0.4550 0.0775 0.5451 94GLU HG1 9708 6.992 9.543 4.364 0.8627 0.6310 1.0410 94GLU HG2 9709 6.963 9.648 4.506 -0.1986 3.4653 0.1669 94GLU CD 9710 6.982 9.756 4.321 0.4022 0.4682 -0.0215 94GLU OE1 9711 6.918 9.863 4.345 0.1950 -0.0115 0.1841 94GLU OE2 9712 7.077 9.750 4.239 -0.0729 -0.5614 0.2621 94GLU C 9713 6.580 9.464 4.471 0.9499 -0.3024 0.0497 94GLU O 9714 6.517 9.367 4.426 0.5905 0.0530 0.2197 94GLU NT 9715 6.514 9.556 4.552 -0.3939 0.3522 0.9908 94GLU HNT 9716 6.571 9.623 4.600 -0.1185 1.4618 -0.7893 94GLU CAT 9717 6.382 9.532 4.603 1.0059 -1.4680 -0.4630 94GLU HT1 9718 6.307 9.605 4.566 1.2725 -1.1169 -0.3213 94GLU HT2 9719 6.381 9.533 4.714 -1.3147 -3.1398 -0.3880 94GLU HT3 9720 6.340 9.434 4.574 -0.6823 -1.1924 0.8631 19CYS CAY 9721 3.190 4.468 10.623 0.1579 0.0021 0.3893 19CYS HY1 9722 3.209 4.490 10.731 -1.4238 -2.1788 1.1907 19CYS HY2 9723 3.264 4.399 10.577 -0.6381 -2.3956 2.4379 19CYS HY3 9724 3.089 4.423 10.621 -0.4944 1.4568 -1.0365 19CYS CY 9725 3.176 4.597 10.547 -0.1309 0.3914 -0.1267 19CYS OY 9726 3.250 4.623 10.452 -0.2249 0.2815 0.2917 19CYS N 9727 3.088 4.688 10.588 0.2887 0.2212 -0.0228 19CYS HN 9728 3.042 4.666 10.674 -1.3998 0.5241 -0.7904 19CYS CA 9729 3.053 4.816 10.522 -0.6264 0.0586 -0.0525 19CYS HA 9730 3.010 4.787 10.427 -1.0815 -0.8581 0.4169 19CYS CB 9731 2.954 4.890 10.616 -0.0391 -0.4828 -0.1574 19CYS HB1 9732 2.908 4.977 10.563 1.8908 1.6755 1.4927 19CYS HB2 9733 2.994 4.926 10.713 2.3282 -0.5886 -1.0413 19CYS SG 9734 2.809 4.795 10.675 0.0526 0.6240 -0.2633 19CYS C 9735 3.174 4.899 10.520 0.6115 -0.1758 0.0676 19CYS O 9736 3.205 4.950 10.412 -0.1989 -0.1550 -0.3825 20GLU N 9737 3.251 4.911 10.635 -0.8063 0.3832 1.1415 20GLU HN 9738 3.227 4.861 10.717 0.9531 -2.2751 0.1661 20GLU CA 9739 3.379 4.975 10.634 -0.2066 0.3967 0.0144 20GLU HA 9740 3.377 5.041 10.548 -1.9419 0.6632 0.2041 20GLU CB 9741 3.408 5.037 10.768 0.1131 0.0660 0.2128 20GLU HB1 9742 3.508 5.083 10.778 -0.2157 0.4937 1.8285 20GLU HB2 9743 3.402 4.956 10.844 -0.7506 0.9818 1.1579 20GLU CG 9744 3.319 5.153 10.816 0.0625 -0.4006 -0.1584 20GLU HG1 9745 3.354 5.189 10.915 -0.5551 -1.3612 0.4302 20GLU HG2 9746 3.218 5.106 10.821 -0.5834 0.4878 -2.9123 20GLU CD 9747 3.291 5.259 10.711 0.0931 -0.5930 0.7593 20GLU OE1 9748 3.382 5.309 10.636 -0.2753 -0.0336 -0.3721 20GLU OE2 9749 3.178 5.305 10.700 0.3725 0.0849 -0.0850 20GLU C 9750 3.495 4.879 10.615 0.2209 0.1628 0.0278 20GLU O 9751 3.609 4.928 10.609 0.3627 -0.3128 -0.0973 21TYR N 9752 3.477 4.744 10.590 -0.1296 0.0002 -0.2824 21TYR HN 9753 3.384 4.711 10.576 -0.8355 1.6489 0.2604 21TYR CA 9754 3.596 4.658 10.572 0.2681 -0.2419 -0.2559 21TYR HA 9755 3.667 4.673 10.652 -0.7984 -1.6481 1.0202 21TYR CB 9756 3.537 4.511 10.556 -0.0769 0.4351 -0.2358 21TYR HB1 9757 3.476 4.498 10.464 -1.2564 -0.4708 0.6490 21TYR HB2 9758 3.478 4.485 10.646 -0.5485 1.2503 -0.2979 21TYR CG 9759 3.648 4.404 10.547 0.0844 0.9328 -0.0680 21TYR CD1 9760 3.775 4.420 10.606 -0.0636 0.0447 0.5675 21TYR HD1 9761 3.796 4.502 10.672 0.5662 -0.8384 1.5012 21TYR CE1 9762 3.878 4.329 10.594 -0.0061 0.1089 0.2652 21TYR HE1 9763 3.973 4.349 10.643 -0.3819 0.5569 0.8199 21TYR CZ 9764 3.859 4.216 10.515 -0.5585 0.3212 0.2465 21TYR OH 9765 3.963 4.123 10.496 0.1385 0.6491 -0.1535 21TYR HH 9766 3.926 4.041 10.462 -0.6664 -0.5002 3.2040 21TYR CD2 9767 3.624 4.281 10.478 0.5469 0.7611 -0.3800 21TYR HD2 9768 3.528 4.264 10.430 -0.3010 -1.8202 1.9625 21TYR CE2 9769 3.730 4.197 10.455 -0.4709 0.2249 0.3415 21TYR HE2 9770 3.716 4.104 10.403 1.9314 -0.1961 0.3310 21TYR C 9771 3.666 4.694 10.441 0.1132 -0.2900 -0.0261 21TYR O 9772 3.598 4.718 10.336 -0.7256 0.0379 -0.6447 22THR N 9773 3.805 4.695 10.438 0.3863 -0.2933 0.1609 22THR HN 9774 3.848 4.687 10.528 -1.5509 -0.8316 1.1031 22THR CA 9775 3.875 4.726 10.317 0.5000 -0.1716 -0.6165 22THR HA 9776 3.806 4.725 10.234 0.4256 -0.3969 -0.5531 22THR CB 9777 3.949 4.861 10.323 0.3989 -0.6286 0.0459 22THR HB 9778 3.878 4.944 10.343 0.6888 -0.8539 2.2173 22THR OG1 9779 4.032 4.880 10.205 -0.5233 -0.0878 -0.4373 22THR HG1 9780 3.971 4.909 10.138 0.2531 -0.7446 -1.4504 22THR CG2 9781 4.038 4.864 10.445 0.4627 -0.0551 -0.2545 22THR HG21 9782 3.975 4.873 10.536 -0.5709 1.3863 -1.0722 22THR HG22 9783 4.103 4.954 10.451 1.7383 -0.9293 -0.5197 22THR HG23 9784 4.109 4.780 10.463 -0.4877 -1.1368 -1.3836 22THR C 9785 3.960 4.605 10.287 -0.8507 -0.4775 -0.2454 22THR O 9786 4.049 4.565 10.363 -0.0122 -0.3132 0.4196 23ASP N 9787 3.940 4.554 10.165 0.4624 -0.5456 0.4700 23ASP HN 9788 3.860 4.582 10.112 0.2918 -2.1299 -0.1582 23ASP CA 9789 4.017 4.441 10.116 -0.4893 0.0755 -0.4577 23ASP HA 9790 4.116 4.435 10.160 -0.2569 0.2513 -0.9493 23ASP CB 9791 3.939 4.306 10.140 -0.6588 0.0065 0.3410 23ASP HB1 9792 3.842 4.296 10.087 -0.8409 1.1690 0.4322 23ASP HB2 9793 3.905 4.311 10.245 2.3811 -0.2615 1.4462 23ASP CG 9794 4.036 4.189 10.135 -0.0232 0.4894 -1.1682 23ASP OD1 9795 4.159 4.197 10.114 -0.0060 0.0085 0.5716 23ASP OD2 9796 3.989 4.073 10.167 -0.3116 -0.2017 -0.0814 23ASP C 9797 4.027 4.465 9.967 -0.4622 -0.2190 -0.0866 23ASP O 9798 3.978 4.566 9.908 -0.2530 0.8843 0.6833 24TRP N 9799 4.117 4.381 9.914 1.0045 -0.0115 0.1433 24TRP HN 9800 4.144 4.305 9.972 -1.6072 -0.5933 0.7112 24TRP CA 9801 4.149 4.378 9.769 -0.5326 -0.5515 -0.1127 24TRP HA 9802 4.066 4.398 9.703 -0.0561 -0.5982 -0.7397 24TRP CB 9803 4.267 4.474 9.720 -0.2470 -0.0793 -0.1833 24TRP HB1 9804 4.357 4.436 9.773 -1.0931 -4.3619 -1.4602 24TRP HB2 9805 4.244 4.573 9.766 -2.9304 -1.1447 1.0341 24TRP CG 9806 4.310 4.478 9.573 -0.4476 0.4130 0.0626 24TRP CD1 9807 4.417 4.411 9.520 -0.3927 -0.9038 -0.1203 24TRP HD1 9808 4.471 4.330 9.566 -0.6839 -0.3686 1.2246 24TRP NE1 9809 4.433 4.462 9.394 -0.4753 -0.2407 -0.4501 24TRP HE1 9810 4.508 4.430 9.341 -0.4847 -0.8771 -0.0914 24TRP CE2 9811 4.345 4.555 9.364 0.1513 -0.2178 0.2707 24TRP CD2 9812 4.255 4.563 9.477 -0.0639 0.0640 0.0999 24TRP CE3 9813 4.155 4.662 9.481 -0.3277 0.3196 -0.9250 24TRP HE3 9814 4.100 4.669 9.574 -1.6352 -1.4804 -1.5041 24TRP CZ3 9815 4.141 4.735 9.364 -0.1193 0.3635 -0.1926 24TRP HZ3 9816 4.075 4.820 9.364 -1.1096 -0.3627 -1.5332 24TRP CZ2 9817 4.323 4.633 9.249 -0.5845 -0.1943 -0.3167 24TRP HZ2 9818 4.376 4.628 9.155 -0.1331 -0.6233 -0.0410 24TRP CH2 9819 4.223 4.726 9.254 -0.6775 -0.1269 -0.4555 24TRP HH2 9820 4.214 4.801 9.177 -0.9760 -0.9323 -1.2228 24TRP C 9821 4.186 4.236 9.739 -1.3463 0.7845 0.1484 24TRP O 9822 4.256 4.173 9.819 -0.3404 -0.0203 0.7517 25LYS N 9823 4.149 4.168 9.623 -0.0026 0.3740 0.1113 25LYS HN 9824 4.090 4.217 9.559 0.0693 1.5160 0.8847 25LYS CA 9825 4.178 4.024 9.596 -0.3700 0.0190 0.0347 25LYS HA 9826 4.142 3.967 9.681 1.7758 -0.1578 0.8844 25LYS CB 9827 4.125 3.981 9.452 -0.3552 0.3474 0.2482 25LYS HB1 9828 4.157 3.876 9.440 1.9558 0.8339 1.4478 25LYS HB2 9829 4.180 4.054 9.389 -0.0757 -0.6041 -0.6395 25LYS CG 9830 3.974 3.997 9.438 -0.2079 -0.2744 0.2228 25LYS HG1 9831 3.955 3.951 9.338 0.8994 -0.5469 0.1242 25LYS HG2 9832 3.947 4.103 9.423 -1.5260 -0.9174 -3.0999 25LYS CD 9833 3.884 3.914 9.537 0.3148 -0.1996 0.3196 25LYS HD1 9834 3.777 3.940 9.520 0.0559 -0.2653 1.7450 25LYS HD2 9835 3.915 3.945 9.639 1.3615 -2.8943 0.9099 25LYS CE 9836 3.906 3.765 9.528 0.4316 0.0470 0.0178 25LYS HE1 9837 4.010 3.738 9.557 0.3469 0.6318 0.9237 25LYS HE2 9838 3.891 3.737 9.421 -4.7359 0.2207 0.4570 25LYS NZ 9839 3.811 3.696 9.613 -0.1710 -0.7351 -0.3331 25LYS HZ1 9840 3.839 3.715 9.711 1.7112 0.8732 -1.1104 25LYS HZ2 9841 3.808 3.592 9.601 -1.8255 -0.5819 -1.6928 25LYS HZ3 9842 3.718 3.737 9.590 0.1624 -0.3510 -0.9936 25LYS C 9843 4.335 3.993 9.591 -0.3091 -0.5808 0.0634 25LYS O 9844 4.412 4.080 9.549 0.1992 0.3358 -0.7514 26SER N 9845 4.373 3.870 9.634 -0.0886 0.9296 -0.7209 26SER HN 9846 4.307 3.802 9.664 0.8070 -0.1779 -1.1521 26SER CA 9847 4.512 3.811 9.628 0.6749 0.2948 0.5867 26SER HA 9848 4.495 3.705 9.640 -2.2702 0.5696 -0.1934 26SER CB 9849 4.581 3.835 9.494 0.0673 0.4274 0.1615 26SER HB1 9850 4.624 3.938 9.492 2.6668 -0.5545 1.2488 26SER HB2 9851 4.507 3.830 9.411 0.1246 0.9650 0.0723 26SER OG 9852 4.686 3.735 9.485 -0.0621 -0.3332 0.5339 26SER HG1 9853 4.656 3.644 9.485 1.2372 -0.7872 -0.1414 26SER C 9854 4.614 3.850 9.735 0.2365 0.7446 -0.0146 26SER O 9855 4.641 3.969 9.754 -0.0745 -0.0187 -0.2847 27SER N 9856 4.679 3.747 9.794 0.6148 -0.4289 0.0097 27SER HN 9857 4.658 3.653 9.769 -1.6221 -0.0596 0.2981 27SER CA 9858 4.784 3.774 9.887 0.2602 -0.1044 0.1557 27SER HA 9859 4.786 3.881 9.905 0.6993 0.3690 -2.3450 27SER CB 9860 4.773 3.695 10.018 0.0393 0.1433 -0.3548 27SER HB1 9861 4.689 3.743 10.072 0.2231 -0.3138 0.3458 27SER HB2 9862 4.867 3.714 10.074 -1.2952 0.4923 1.8437 27SER OG 9863 4.740 3.558 10.004 -0.3235 -0.3326 0.4327 27SER HG1 9864 4.652 3.550 10.040 -0.0105 0.6920 1.4856 27SER C 9865 4.917 3.753 9.818 -0.1949 0.3100 0.1781 27SER O 9866 5.022 3.774 9.879 0.2840 -0.0672 0.3924 28GLY N 9867 4.918 3.700 9.697 0.0898 0.1181 -0.4526 28GLY HN 9868 4.833 3.682 9.648 -0.2669 -0.5125 0.3829 28GLY CA 9869 5.039 3.651 9.627 0.0874 -0.0719 -0.0428 28GLY HA1 9870 5.006 3.577 9.556 -2.3221 0.4462 0.4531 28GLY HA2 9871 5.103 3.603 9.700 -0.2742 0.4548 0.6321 28GLY C 9872 5.121 3.759 9.559 0.1431 0.4985 0.7413 28GLY O 9873 5.119 3.874 9.583 0.2704 -0.3596 -0.1079 29ALA N 9874 5.196 3.719 9.451 -0.1422 -0.5295 -0.3449 29ALA HN 9875 5.216 3.621 9.442 -0.3434 -0.6552 0.5715 29ALA CA 9876 5.258 3.812 9.354 -0.6743 -0.2209 -0.0764 29ALA HA 9877 5.260 3.911 9.398 1.4454 0.6533 -1.9695 29ALA CB 9878 5.400 3.751 9.328 -0.5071 -0.4990 -0.1693 29ALA HB1 9879 5.389 3.659 9.267 0.2874 -0.5796 -0.2007 29ALA HB2 9880 5.450 3.728 9.425 -1.0174 -0.8345 0.0172 29ALA HB3 9881 5.464 3.820 9.268 -1.0240 0.1126 -0.0313 29ALA C 9882 5.187 3.824 9.223 -1.0828 -0.4164 -0.7770 29ALA O 9883 5.220 3.904 9.140 0.5285 -0.3426 0.2628 30LEU N 9884 5.087 3.736 9.207 0.4620 0.3210 -0.0522 30LEU HN 9885 5.074 3.661 9.272 4.0176 -1.5922 -1.2478 30LEU CA 9886 5.019 3.719 9.083 0.5579 0.4652 -0.1923 30LEU HA 9887 5.084 3.678 9.007 2.3070 0.0139 1.4547 30LEU CB 9888 4.906 3.616 9.100 0.6423 -0.8288 0.4658 30LEU HB1 9889 4.853 3.631 9.196 0.9830 -1.2688 0.7223 30LEU HB2 9890 4.942 3.511 9.104 0.2343 -0.9657 0.5859 30LEU CG 9891 4.801 3.614 8.979 0.0002 1.0175 0.6870 30LEU HG 9892 4.757 3.715 8.963 -1.0845 0.2110 -1.9258 30LEU CD1 9893 4.878 3.567 8.855 0.2974 0.3636 -0.1325 30LEU HD11 9894 4.808 3.564 8.769 0.2193 -0.1563 -0.0545 30LEU HD12 9895 4.912 3.462 8.864 -0.3543 0.1485 -0.0911 30LEU HD13 9896 4.952 3.641 8.818 -1.1112 1.5391 -0.7366 30LEU CD2 9897 4.676 3.530 9.016 0.4800 0.0443 -0.4341 30LEU HD21 9898 4.630 3.568 9.109 0.2942 -2.0701 0.3878 30LEU HD22 9899 4.706 3.425 9.035 1.5559 0.3112 -0.5979 30LEU HD23 9900 4.601 3.536 8.934 1.5919 2.2076 -1.4035 30LEU C 9901 4.964 3.851 9.021 0.3959 0.3499 -0.9944 30LEU O 9902 4.990 3.875 8.903 0.0233 0.4844 -0.2609 31ILE N 9903 4.891 3.936 9.097 0.3072 0.3197 -0.3631 31ILE HN 9904 4.882 3.907 9.192 0.2433 -0.5932 -0.6373 31ILE CA 9905 4.833 4.062 9.046 0.3131 -0.5183 -0.0665 31ILE HA 9906 4.780 4.047 8.953 1.7319 0.4509 -1.0689 31ILE CB 9907 4.717 4.129 9.122 -0.1805 -0.4677 -0.2101 31ILE HB 9908 4.753 4.127 9.227 5.0726 -1.8216 -1.7338 31ILE CG2 9909 4.687 4.273 9.073 -0.0431 -0.1054 -0.1400 31ILE HG21 9910 4.603 4.316 9.132 -0.6940 0.9870 -1.7910 31ILE HG22 9911 4.668 4.275 8.964 2.5408 0.2592 -0.6502 31ILE HG23 9912 4.767 4.349 9.084 -2.1534 2.2426 -0.0685 31ILE CG1 9913 4.592 4.043 9.112 -0.1066 -0.0106 -0.6326 31ILE HG11 9914 4.631 3.940 9.126 0.6065 0.1983 -1.0215 31ILE HG12 9915 4.549 4.049 9.009 -1.9287 -1.8364 -0.0626 31ILE CD 9916 4.475 4.081 9.209 -0.8200 -0.4651 0.7457 31ILE HD1 9917 4.512 4.109 9.310 3.2894 1.5119 -1.0547 31ILE HD2 9918 4.420 3.987 9.230 -1.9836 0.1175 0.3850 31ILE HD3 9919 4.406 4.158 9.169 -1.2602 -2.2176 -2.1169 31ILE C 9920 4.942 4.159 9.003 0.8964 0.8777 0.9565 31ILE O 9921 4.926 4.213 8.892 0.8204 0.4860 -0.0181 32PRO N 9922 5.050 4.187 9.071 0.0050 -0.0149 -0.2434 32PRO CD 9923 5.040 4.195 9.221 -0.5875 -0.3320 -0.1855 32PRO HD1 9924 5.072 4.101 9.272 0.6040 0.3724 0.4119 32PRO HD2 9925 4.940 4.221 9.261 -1.6154 -1.6676 -1.7854 32PRO CA 9926 5.160 4.276 9.026 -0.0863 0.3843 0.2258 32PRO HA 9927 5.114 4.370 8.996 0.4090 0.2371 -1.0819 32PRO CB 9928 5.250 4.287 9.153 0.0081 -0.9573 -0.2085 32PRO HB1 9929 5.322 4.372 9.152 -1.4876 0.4217 1.7809 32PRO HB2 9930 5.299 4.188 9.169 -0.9451 -1.2805 0.8803 32PRO CG 9931 5.147 4.308 9.260 -0.1162 -0.0858 0.7246 32PRO HG1 9932 5.189 4.295 9.362 1.3518 -0.2573 0.1255 32PRO HG2 9933 5.105 4.411 9.260 0.2426 0.0654 0.9548 32PRO C 9934 5.233 4.216 8.905 -0.0781 -0.0445 -0.2513 32PRO O 9935 5.264 4.277 8.805 -1.2176 -0.1737 -0.3352 33ALA N 9936 5.242 4.080 8.900 0.0576 0.9598 0.4843 33ALA HN 9937 5.227 4.020 8.978 1.6363 0.0002 0.1144 33ALA CA 9938 5.304 4.012 8.780 0.4018 -0.1861 0.5642 33ALA HA 9939 5.391 4.075 8.766 0.3623 -0.2850 -0.1411 33ALA CB 9940 5.320 3.862 8.811 0.1952 -0.1295 1.1232 33ALA HB1 9941 5.359 3.837 8.912 -1.0001 1.5110 2.0444 33ALA HB2 9942 5.388 3.821 8.734 -0.3204 1.3680 -0.1960 33ALA HB3 9943 5.217 3.823 8.806 -0.6426 1.5384 3.3880 33ALA C 9944 5.230 4.043 8.642 0.5591 0.3739 -0.5551 33ALA O 9945 5.286 4.062 8.537 0.2097 0.1817 -0.7272 34ILE N 9946 5.096 4.035 8.660 -0.2947 0.0779 -0.1166 34ILE HN 9947 5.060 4.011 8.750 -0.9488 2.7135 0.4016 34ILE CA 9948 4.997 4.077 8.563 -0.1646 -0.7288 -0.1861 34ILE HA 9949 5.032 4.019 8.479 0.2634 -0.5330 -0.1490 34ILE CB 9950 4.858 4.037 8.611 0.0360 -0.6962 0.1192 34ILE HB 9951 4.844 4.055 8.720 -0.8325 0.1335 -0.1152 34ILE CG2 9952 4.751 4.120 8.544 -0.1279 0.6389 -0.1916 34ILE HG21 9953 4.759 4.099 8.435 3.0065 1.5184 -0.2182 34ILE HG22 9954 4.757 4.226 8.575 -0.4479 0.2051 1.4131 34ILE HG23 9955 4.651 4.080 8.572 1.4634 -3.1812 0.6842 34ILE CG1 9956 4.828 3.888 8.594 -0.3392 -0.2817 -0.3001 34ILE HG11 9957 4.922 3.835 8.618 1.1636 2.0137 -0.7958 34ILE HG12 9958 4.812 3.860 8.487 0.2638 1.2081 -0.8090 34ILE CD 9959 4.720 3.839 8.688 0.2876 0.0121 -0.5657 34ILE HD1 9960 4.623 3.894 8.686 -0.2268 -0.7293 1.5107 34ILE HD2 9961 4.739 3.840 8.797 -0.9821 -0.7643 -0.3195 34ILE HD3 9962 4.699 3.734 8.659 -1.2803 1.0412 -3.5648 34ILE C 9963 5.013 4.223 8.519 -0.1865 -0.7385 -0.2860 34ILE O 9964 5.012 4.257 8.402 -0.3284 -0.3920 -0.6640 35TYR N 9965 5.038 4.316 8.621 0.6227 0.3387 0.2843 35TYR HN 9966 5.025 4.282 8.714 1.6758 0.2142 0.4003 35TYR CA 9967 5.062 4.462 8.608 0.3714 0.2938 0.0867 35TYR HA 9968 4.990 4.493 8.534 1.8105 -0.4804 -1.7146 35TYR CB 9969 5.066 4.543 8.741 -0.2156 -0.6260 0.1594 35TYR HB1 9970 5.095 4.647 8.713 -1.4066 0.2664 1.9784 35TYR HB2 9971 5.125 4.483 8.813 -2.7999 -1.9414 1.3114 35TYR CG 9972 4.930 4.559 8.807 0.1882 -0.1763 -0.2868 35TYR CD1 9973 4.931 4.626 8.937 0.9766 -0.5126 0.0616 35TYR HD1 9974 5.027 4.656 8.978 1.5314 -1.5137 -0.4658 35TYR CE1 9975 4.811 4.657 9.001 0.6574 -0.3838 0.1507 35TYR HE1 9976 4.826 4.711 9.094 0.0122 -0.5486 0.3573 35TYR CZ 9977 4.692 4.624 8.940 0.9237 -0.1986 -0.9081 35TYR OH 9978 4.581 4.669 9.017 0.4753 -0.1791 0.5021 35TYR HH 9979 4.616 4.705 9.098 0.2415 0.4865 0.3126 35TYR CD2 9980 4.807 4.531 8.752 0.4628 -0.0214 0.1463 35TYR HD2 9981 4.805 4.478 8.658 0.7897 -1.7701 1.0958 35TYR CE2 9982 4.685 4.561 8.813 -0.5990 -0.2462 -0.5917 35TYR HE2 9983 4.586 4.539 8.776 -0.9924 -1.8762 1.3058 35TYR C 9984 5.193 4.493 8.529 0.6125 -0.4189 -0.4235 35TYR O 9985 5.190 4.572 8.431 0.4402 -0.0689 -0.4250 36MET N 9986 5.303 4.423 8.560 -0.3024 -0.2981 -0.4053 36MET HN 9987 5.295 4.370 8.644 -1.8798 -0.4278 -0.6105 36MET CA 9988 5.423 4.428 8.481 1.1956 -0.4506 0.6910 36MET HA 9989 5.452 4.532 8.478 -0.3779 0.0246 0.9829 36MET CB 9990 5.532 4.340 8.544 -0.1212 -0.1319 0.1099 36MET HB1 9991 5.618 4.318 8.478 0.7982 -0.2081 1.2967 36MET HB2 9992 5.492 4.238 8.564 0.7989 -0.6497 -0.6246 36MET CG 9993 5.580 4.396 8.681 0.2415 0.3339 -0.6420 36MET HG1 9994 5.656 4.322 8.714 -0.2772 -0.6101 -1.5291 36MET HG2 9995 5.493 4.392 8.750 -0.0349 -0.8817 -1.0448 36MET SD 9996 5.653 4.560 8.693 0.0572 -0.1766 0.0311 36MET CE 9997 5.798 4.513 8.593 -0.2595 -0.0112 0.3967 36MET HE1 9998 5.757 4.503 8.491 -1.5303 -3.4861 1.1211 36MET HE2 9999 5.833 4.421 8.645 -0.7938 0.5069 1.7404 36MET HE310000 5.881 4.588 8.592 -0.7377 0.7166 3.3100 36MET C10001 5.404 4.382 8.340 0.2363 0.6205 0.3864 36MET O10002 5.450 4.441 8.239 0.3219 -0.1687 0.0585 37LEU N10003 5.327 4.270 8.326 -0.1414 0.7848 0.0949 37LEU HN10004 5.292 4.228 8.410 1.2263 3.2287 2.0258 37LEU CA10005 5.294 4.214 8.191 0.3478 -0.0175 -0.1826 37LEU HA10006 5.388 4.202 8.140 -0.8589 -0.4043 -2.4323 37LEU CB10007 5.205 4.083 8.200 -0.4016 -0.2008 -0.3442 37LEU HB110008 5.112 4.092 8.261 0.2948 -0.1444 0.7458 37LEU HB210009 5.269 4.011 8.256 2.2839 1.5446 -0.9641 37LEU CG10010 5.163 4.014 8.068 0.2221 -0.4469 -0.8638 37LEU HG10011 5.100 4.082 8.007 -2.9116 -1.8781 0.5835 37LEU CD110012 5.284 3.975 7.994 0.1029 -0.1257 -0.2604 37LEU HD1110013 5.259 3.914 7.905 0.0906 -1.7477 0.8276 37LEU HD1210014 5.334 3.897 8.055 -0.3203 -0.3639 -0.2111 37LEU HD1310015 5.336 4.067 7.959 -0.0684 -0.1239 -0.5112 37LEU CD210016 5.070 3.893 8.094 -0.1399 0.0734 0.0960 37LEU HD2110017 5.047 3.843 7.998 3.3941 -0.1850 -0.7712 37LEU HD2210018 4.978 3.927 8.147 -0.8298 -1.3488 -0.1459 37LEU HD2310019 5.115 3.826 8.170 0.6703 -0.1650 -0.5750 37LEU C10020 5.200 4.309 8.113 -0.7331 0.6165 0.1035 37LEU O10021 5.234 4.331 7.998 0.0590 0.3043 -0.0254 38VAL N10022 5.094 4.369 8.164 -0.3802 0.2732 -0.0989 38VAL HN10023 5.059 4.338 8.252 2.2176 -0.4149 0.7765 38VAL CA10024 5.015 4.473 8.097 0.0208 0.3481 1.0851 38VAL HA10025 4.975 4.430 8.006 -0.1841 1.1831 0.7701 38VAL CB10026 4.907 4.519 8.190 -0.7066 -0.7490 -0.1215 38VAL HB10027 4.948 4.546 8.289 0.2902 -0.5568 -0.5740 38VAL CG110028 4.847 4.650 8.126 0.5385 -0.7542 0.7002 38VAL HG1110029 4.896 4.747 8.152 1.4296 -1.3144 1.1535 38VAL HG1210030 4.749 4.668 8.175 -0.3510 -0.7864 -1.0059 38VAL HG1310031 4.821 4.646 8.018 -0.8686 0.0953 0.9860 38VAL CG210032 4.804 4.412 8.206 0.2494 0.3056 -0.1506 38VAL HG2110033 4.776 4.389 8.101 -1.2007 -0.7448 0.4344 38VAL HG2210034 4.716 4.441 8.267 2.6297 -0.3403 3.9573 38VAL HG2310035 4.846 4.330 8.269 1.4407 1.2273 0.3039 38VAL C10036 5.096 4.594 8.054 0.1667 -0.4743 0.0704 38VAL O10037 5.082 4.640 7.935 -0.3614 -0.1179 -0.0169 39PHE N10038 5.181 4.639 8.145 0.0908 -0.1596 0.2997 39PHE HN10039 5.179 4.609 8.240 -1.1379 -1.0986 0.0019 39PHE CA10040 5.277 4.746 8.118 -0.3448 0.1555 0.1876 39PHE HA10041 5.225 4.838 8.097 -0.0209 -0.0874 -1.9207 39PHE CB10042 5.376 4.767 8.243 0.2840 0.2028 -0.7988 39PHE HB110043 5.418 4.673 8.282 -1.6135 0.4047 1.9775 39PHE HB210044 5.306 4.810 8.318 0.0038 0.6245 -1.2879 39PHE CG10045 5.495 4.863 8.229 0.4965 0.4356 -0.1232 39PHE CD110046 5.474 4.982 8.163 0.0821 -0.0018 0.5236 39PHE HD110047 5.375 5.010 8.128 0.0588 0.0499 0.6315 39PHE CE110048 5.574 5.073 8.139 0.7883 0.1317 0.1486 39PHE HE110049 5.562 5.169 8.092 2.2568 -0.1735 -0.9071 39PHE CZ10050 5.704 5.037 8.178 0.5252 0.3143 -0.5520 39PHE HZ10051 5.780 5.109 8.151 -2.0971 3.1068 -1.0756 39PHE CD210052 5.618 4.829 8.277 -0.3845 -0.2186 -0.0556 39PHE HD210053 5.636 4.739 8.334 -1.5453 0.3215 1.1946 39PHE CE210054 5.731 4.914 8.254 -0.0580 -0.0151 -0.2559 39PHE HE210055 5.833 4.905 8.290 1.1193 2.5799 -2.5493 39PHE C10056 5.364 4.726 7.999 -0.0067 -0.1915 0.2344 39PHE O10057 5.376 4.816 7.916 0.2805 -0.6437 0.1320 40LEU N10058 5.419 4.605 7.985 0.2669 0.4651 -0.2995 40LEU HN10059 5.421 4.540 8.060 0.2434 0.6744 -0.1161 40LEU CA10060 5.509 4.566 7.878 0.1072 0.4923 0.8127 40LEU HA10061 5.587 4.640 7.871 -0.5349 1.3669 2.4813 40LEU CB10062 5.583 4.429 7.885 0.4298 0.4206 -0.4305 40LEU HB110063 5.505 4.350 7.890 0.3802 0.4191 -1.1123 40LEU HB210064 5.645 4.427 7.977 0.4050 -0.9616 -0.4177 40LEU CG10065 5.678 4.384 7.770 -0.2749 -0.0703 -0.7575 40LEU HG10066 5.617 4.366 7.679 -1.8056 -1.3169 0.4499 40LEU CD110067 5.780 4.495 7.754 -0.0586 -0.2131 -0.7852 40LEU HD1110068 5.850 4.476 7.838 0.8910 -0.3036 -1.5817 40LEU HD1210069 5.749 4.602 7.750 0.3067 -0.0669 0.0893 40LEU HD1310070 5.853 4.476 7.673 3.0281 0.1365 1.7556 40LEU CD210071 5.751 4.244 7.796 -0.4719 -0.0367 -0.2985 40LEU HD2110072 5.674 4.166 7.817 0.0131 -0.7733 -1.2154 40LEU HD2210073 5.810 4.257 7.890 -0.1760 4.2044 -0.8539 40LEU HD2310074 5.816 4.209 7.713 -1.0944 -1.4480 -0.2083 40LEU C10075 5.443 4.572 7.744 0.4220 -0.0823 0.3509 40LEU O10076 5.484 4.636 7.642 -0.1300 -0.0727 0.2818 41LEU N10077 5.323 4.505 7.733 0.2819 -0.9551 -0.0110 41LEU HN10078 5.285 4.459 7.813 2.3267 -1.5858 0.6515 41LEU CA10079 5.238 4.498 7.616 0.1817 0.0393 -0.0118 41LEU HA10080 5.297 4.472 7.530 0.9132 -0.6021 0.6670 41LEU CB10081 5.123 4.392 7.640 -0.3649 -0.0319 -0.2644 41LEU HB110082 5.057 4.378 7.551 -0.4006 -0.9009 -0.1044 41LEU HB210083 5.060 4.434 7.721 1.7584 0.9339 0.9845 41LEU CG10084 5.165 4.251 7.687 -0.7253 0.1049 0.6074 41LEU HG10085 5.241 4.267 7.767 0.7306 -1.1648 -0.4789 41LEU CD110086 5.048 4.183 7.748 -0.4043 -0.0438 -0.5333 41LEU HD1110087 4.960 4.181 7.680 -0.7350 1.4713 -0.1754 41LEU HD1210088 5.017 4.234 7.841 -1.6246 -1.1661 -0.2903 41LEU HD1310089 5.081 4.079 7.770 0.4596 0.3221 -0.0349 41LEU CD210090 5.251 4.177 7.581 0.6864 -0.1282 0.5939 41LEU HD2110091 5.198 4.154 7.486 1.3290 0.4016 0.0998 41LEU HD2210092 5.285 4.083 7.629 1.0610 -0.1756 0.2373 41LEU HD2310093 5.343 4.234 7.555 0.0601 -0.1412 -1.9485 41LEU C10094 5.177 4.627 7.568 0.3169 -0.9099 -0.2457 41LEU O10095 5.163 4.663 7.451 -0.3958 0.4072 -0.4101 42GLY N10096 5.148 4.711 7.668 -0.2526 0.2353 -0.7895 42GLY HN10097 5.165 4.676 7.760 -0.6429 2.3124 0.1547 42GLY CA10098 5.089 4.846 7.645 0.9726 0.2858 -0.0754 42GLY HA110099 5.058 4.886 7.740 -0.6413 0.8224 -0.7833 42GLY HA210100 5.009 4.847 7.571 1.4697 -0.2839 -0.6321 42GLY C10101 5.190 4.937 7.591 0.7194 0.0205 0.1532 42GLY O10102 5.149 5.014 7.503 -0.9218 0.3913 0.1778 43THR N10103 5.313 4.932 7.650 -0.3498 0.1095 0.3157 43THR HN10104 5.337 4.865 7.719 1.7438 0.6585 0.1754 43THR CA10105 5.413 5.029 7.618 0.8742 0.3380 0.2002 43THR HA10106 5.367 5.127 7.617 -0.9609 -0.4803 -0.0668 43THR CB10107 5.532 5.031 7.710 -0.2992 0.0833 -0.9167 43THR HB10108 5.572 4.927 7.709 3.0180 1.2367 -0.2213 43THR OG110109 5.487 5.054 7.846 -0.5014 0.1543 -0.1084 43THR HG110110 5.455 4.965 7.867 1.3642 -0.7255 -0.7772 43THR CG210111 5.649 5.130 7.670 0.0126 0.7890 0.1103 43THR HG2110112 5.717 5.122 7.758 -0.7017 -0.0999 0.6027 43THR HG2210113 5.608 5.233 7.663 2.6875 1.9873 0.5532 43THR HG2310114 5.701 5.089 7.581 0.8786 1.1094 0.4507 43THR C10115 5.469 5.002 7.475 0.4531 0.1002 -0.1349 43THR O10116 5.460 5.089 7.388 -0.2959 -0.4020 -0.1314 44THR N10117 5.496 4.873 7.447 -0.2243 -0.0405 0.6769 44THR HN10118 5.507 4.805 7.519 -0.8880 -1.0536 -0.1539 44THR CA10119 5.527 4.827 7.316 0.2212 0.5232 0.7374 44THR HA10120 5.611 4.886 7.282 0.2917 -0.0647 -0.1304 44THR CB10121 5.563 4.672 7.316 -1.2240 0.0616 -0.3214 44THR HB10122 5.469 4.614 7.325 -1.1625 -0.4164 -2.3387 44THR OG110123 5.661 4.646 7.416 -0.4170 0.0191 0.3002 44THR HG110124 5.619 4.613 7.496 1.7048 1.0160 1.9576 44THR CG210125 5.625 4.643 7.178 -0.4565 0.0494 -0.2864 44THR HG2110126 5.714 4.706 7.159 -0.7559 0.1483 -1.4197 44THR HG2210127 5.558 4.653 7.090 -0.9658 1.4987 0.2446 44THR HG2310128 5.655 4.536 7.179 0.7509 0.3468 -1.7694 44THR C10129 5.412 4.839 7.213 -0.0934 0.1782 0.4187 44THR O10130 5.429 4.894 7.103 -0.9443 -0.1580 -0.0213 45GLY N10131 5.286 4.809 7.250 -0.3577 -0.4832 0.0836 45GLY HN10132 5.268 4.771 7.341 2.1060 -2.4639 -0.1368 45GLY CA10133 5.176 4.824 7.157 -0.2746 -0.0917 -0.5629 45GLY HA110134 5.091 4.772 7.200 -0.8924 1.7157 0.5346 45GLY HA210135 5.198 4.777 7.063 -1.7110 -0.0796 -0.9327 45GLY C10136 5.136 4.965 7.112 -0.2043 0.4829 -0.7367 45GLY O10137 5.113 4.992 6.993 0.1533 -0.5395 -0.2579 46ASN N10138 5.133 5.061 7.206 0.8948 -0.5377 -0.1564 46ASN HN10139 5.135 5.023 7.298 2.8383 0.1851 0.1461 46ASN CA10140 5.122 5.206 7.183 0.0829 -0.0233 -0.3841 46ASN HA10141 5.031 5.225 7.128 -0.1704 0.4296 0.1892 46ASN CB10142 5.103 5.281 7.320 -0.3161 0.2851 0.0440 46ASN HB110143 5.120 5.389 7.303 -0.8803 0.1676 -1.4777 46ASN HB210144 5.169 5.240 7.399 1.0925 4.1393 1.1053 46ASN CG10145 4.961 5.267 7.370 0.6817 0.3798 0.5895 46ASN OD110146 4.873 5.344 7.334 0.2874 -0.2272 0.2550 46ASN ND210147 4.925 5.163 7.451 -0.0860 -0.5397 -0.2697 46ASN HD2110148 4.834 5.177 7.491 -0.1110 0.2821 -0.5830 46ASN HD2210149 4.993 5.095 7.478 0.9437 0.6863 0.3296 46ASN C10150 5.247 5.263 7.117 -0.2077 0.3279 0.6518 46ASN O10151 5.241 5.359 7.043 0.5325 -0.3230 0.3321 47GLY N10152 5.366 5.204 7.148 0.0926 -0.1192 0.1148 47GLY HN10153 5.371 5.126 7.210 1.2549 -0.7710 -0.7345 47GLY CA10154 5.488 5.253 7.078 0.1503 -0.0116 -0.3299 47GLY HA110155 5.580 5.219 7.124 1.4585 1.8866 -1.3897 47GLY HA210156 5.488 5.360 7.086 0.5917 -0.1597 2.3479 47GLY C10157 5.489 5.219 6.931 -0.7898 -0.4809 0.4698 47GLY O10158 5.534 5.290 6.843 -0.4968 0.1895 0.7468 48LEU N10159 5.427 5.102 6.903 -0.1939 0.2292 -0.1221 48LEU HN10160 5.391 5.052 6.982 0.3072 2.7661 1.8207 48LEU CA10161 5.423 5.049 6.769 0.2689 -0.0514 0.2963 48LEU HA10162 5.525 5.063 6.738 -0.1015 0.0163 -0.9657 48LEU CB10163 5.366 4.903 6.763 -0.1871 0.6673 -0.0779 48LEU HB110164 5.274 4.896 6.825 -1.8937 -2.5670 -2.6543 48LEU HB210165 5.441 4.845 6.822 -3.5751 -2.0000 2.0065 48LEU CG10166 5.328 4.840 6.623 -0.0258 -0.0823 -0.5770 48LEU HG10167 5.236 4.892 6.587 -0.9982 0.0880 1.9676 48LEU CD110168 5.440 4.840 6.519 -0.1857 -0.2764 0.0971 48LEU HD1110169 5.523 4.778 6.560 0.5121 -1.4120 -2.7740 48LEU HD1210170 5.482 4.938 6.486 -0.1295 -0.5664 -0.7095 48LEU HD1310171 5.407 4.781 6.431 -1.9972 -0.4693 0.8652 48LEU CD210172 5.286 4.690 6.643 -0.4811 -0.3000 -0.4274 48LEU HD2110173 5.368 4.637 6.695 0.6519 0.6951 -1.1582 48LEU HD2210174 5.261 4.641 6.547 -3.4047 0.9586 -0.4074 48LEU HD2310175 5.196 4.687 6.708 -1.1281 1.3001 -1.1862 48LEU C10176 5.333 5.135 6.673 -0.6234 -0.6466 -0.8680 48LEU O10177 5.373 5.168 6.558 0.0033 -0.1864 -0.4710 49VAL N10178 5.212 5.170 6.717 1.0486 -0.1867 -0.5775 49VAL HN10179 5.180 5.129 6.803 0.4258 0.8670 -0.2891 49VAL CA10180 5.123 5.259 6.648 -0.6850 0.4812 0.1323 49VAL HA10181 5.118 5.236 6.543 1.2161 0.6944 -0.0447 49VAL CB10182 4.974 5.252 6.691 -0.0924 -0.7572 -0.2469 49VAL HB10183 4.922 5.330 6.631 2.0233 0.0809 -1.0940 49VAL CG110184 4.924 5.112 6.668 0.4515 -0.2947 0.1172 49VAL HG1110185 4.818 5.095 6.696 0.7438 -0.9497 0.8638 49VAL HG1210186 4.983 5.039 6.728 1.4724 0.6696 0.3030 49VAL HG1310187 4.920 5.077 6.562 -0.8450 -1.4273 0.5126 49VAL CG210188 4.949 5.299 6.834 -0.2131 -0.3963 -0.3494 49VAL HG2110189 5.011 5.236 6.900 -1.0667 -0.4741 0.3840 49VAL HG2210190 4.844 5.302 6.868 0.2146 0.6049 0.9537 49VAL HG2310191 4.988 5.402 6.853 -0.5397 -0.3417 0.0415 49VAL C10192 5.178 5.401 6.638 -0.0890 0.8602 -0.3614 49VAL O10193 5.171 5.457 6.532 -0.2726 0.6724 -0.5755 50LEU N10194 5.238 5.447 6.746 0.2060 0.1838 0.0178 50LEU HN10195 5.237 5.394 6.831 1.3826 -0.4892 -0.3638 50LEU CA10196 5.283 5.581 6.752 0.4938 -0.7054 -0.3865 50LEU HA10197 5.202 5.647 6.726 1.5896 0.9200 0.1751 50LEU CB10198 5.331 5.615 6.892 -0.0912 0.5883 -0.0736 50LEU HB110199 5.425 5.561 6.917 0.4654 1.0889 -1.0346 50LEU HB210200 5.249 5.582 6.960 -0.9231 0.6133 -1.0449 50LEU CG10201 5.353 5.758 6.944 0.3584 -0.3209 0.4875 50LEU HG10202 5.432 5.811 6.886 -0.3001 -0.0814 -0.1973 50LEU CD110203 5.241 5.847 6.904 0.3467 0.8589 -0.4961 50LEU HD1110204 5.236 5.941 6.964 2.2667 -1.2296 3.3442 50LEU HD1210205 5.150 5.786 6.922 0.6506 -0.5486 -3.2661 50LEU HD1310206 5.233 5.866 6.795 -2.0734 0.3903 -0.4740 50LEU CD210207 5.373 5.750 7.095 0.3619 0.0544 -0.0284 50LEU HD2110208 5.420 5.842 7.136 0.3806 -0.5119 1.2662 50LEU HD2210209 5.438 5.665 7.123 -0.5844 -1.3156 -1.7466 50LEU HD2310210 5.273 5.727 7.138 -0.0059 1.2642 -0.1866 50LEU C10211 5.406 5.619 6.663 -0.3562 0.7834 0.3439 50LEU O10212 5.419 5.711 6.583 -0.1068 -0.3219 0.6281 51TRP N10213 5.498 5.519 6.670 -0.3989 0.4217 0.2670 51TRP HN10214 5.475 5.430 6.708 -2.1946 0.2346 -1.0909 51TRP CA10215 5.622 5.523 6.587 0.5245 0.2837 -0.1975 51TRP HA10216 5.669 5.619 6.602 2.2241 -0.6047 0.4050 51TRP CB10217 5.717 5.407 6.628 0.4451 0.3359 -0.4662 51TRP HB110218 5.653 5.316 6.622 1.6916 -0.4781 -2.2449 51TRP HB210219 5.739 5.423 6.736 -0.4166 3.9026 -0.6901 51TRP CG10220 5.838 5.395 6.547 0.3217 -0.7235 0.3330 51TRP CD110221 5.874 5.285 6.473 0.5507 -0.0324 0.2568 51TRP HD110222 5.811 5.198 6.461 2.0052 -1.0027 -0.6237 51TRP NE110223 5.991 5.302 6.405 0.7354 0.0842 -0.2569 51TRP HE110224 6.036 5.240 6.345 2.2689 0.5148 0.3973 51TRP CE210225 6.033 5.438 6.433 -0.2090 0.2198 0.4793 51TRP CD210226 5.936 5.500 6.523 0.1044 -0.1538 -0.4941 51TRP CE310227 5.953 5.634 6.567 0.0744 -0.1408 0.0406 51TRP HE310228 5.887 5.685 6.637 2.5441 -2.5623 4.5661 51TRP CZ310229 6.061 5.701 6.513 0.5157 -0.6188 -0.4091 51TRP HZ310230 6.078 5.804 6.540 0.4691 -0.5565 -0.6092 51TRP CZ210231 6.140 5.515 6.385 -0.4541 0.1273 -0.7485 51TRP HZ210232 6.202 5.475 6.306 0.7284 3.0274 -1.4580 51TRP CH210233 6.156 5.648 6.424 0.6103 0.6041 0.2478 51TRP HH210234 6.235 5.713 6.389 1.0479 0.7557 1.4586 51TRP C10235 5.583 5.517 6.441 0.4339 0.1727 0.1656 51TRP O10236 5.637 5.579 6.352 -0.7049 0.4366 -0.0424 52THR N10237 5.481 5.435 6.415 -0.2018 0.2473 0.2579 52THR HN10238 5.436 5.379 6.484 -0.1329 0.6251 0.6175 52THR CA10239 5.433 5.427 6.282 -0.1441 0.2652 -0.2120 52THR HA10240 5.516 5.403 6.217 1.5175 -0.1039 1.9294 52THR CB10241 5.339 5.308 6.268 -0.8081 -0.6058 0.3523 52THR HB10242 5.254 5.311 6.340 -0.8887 2.1567 0.2571 52THR OG110243 5.418 5.191 6.302 -0.4873 0.2744 -0.2438 52THR HG110244 5.391 5.165 6.390 -1.7443 -0.8643 -0.9357 52THR CG210245 5.293 5.291 6.131 -0.4843 -0.7994 0.5758 52THR HG2110246 5.361 5.272 6.045 0.3970 1.7171 0.6474 52THR HG2210247 5.232 5.375 6.092 -0.5257 -1.2447 -0.3518 52THR HG2310248 5.233 5.198 6.124 -0.0809 -1.0091 -0.2401 52THR C10249 5.380 5.551 6.224 -0.1336 0.1461 -0.3306 52THR O10250 5.407 5.587 6.112 -0.2234 0.2068 -0.3940 53VAL N10251 5.292 5.622 6.300 -0.0302 -0.6797 -0.8540 53VAL HN10252 5.260 5.584 6.387 0.3196 1.1033 0.0947 53VAL CA10253 5.231 5.747 6.265 0.3802 0.1465 0.4840 53VAL HA10254 5.188 5.729 6.167 1.5372 2.2121 -0.4702 53VAL CB10255 5.114 5.785 6.352 -0.6450 0.1319 -0.1037 53VAL HB10256 5.157 5.800 6.453 -1.7433 -0.7380 0.5084 53VAL CG110257 5.062 5.922 6.306 -0.1675 -0.1228 0.7782 53VAL HG1110258 5.015 5.900 6.207 0.3373 -1.7402 0.8745 53VAL HG1210259 5.135 6.006 6.309 0.2334 -0.3791 -0.7536 53VAL HG1310260 4.975 5.952 6.368 -0.8636 -2.2762 0.9098 53VAL CG210261 4.993 5.687 6.350 0.1502 -0.5653 0.4383 53VAL HG2110262 4.955 5.666 6.248 1.4612 1.3417 -0.5140 53VAL HG2210263 4.911 5.737 6.406 0.4781 0.3955 0.0906 53VAL HG2310264 5.033 5.588 6.381 3.1310 1.0810 2.3709 53VAL C10265 5.337 5.856 6.241 -0.8154 0.1307 0.4565 53VAL O10266 5.343 5.925 6.138 -0.7549 -0.0174 -0.5918 54PHE N10267 5.438 5.857 6.332 -0.6937 -0.5790 -0.0764 54PHE HN10268 5.437 5.801 6.415 0.8755 -0.0265 0.3492 54PHE CA10269 5.546 5.960 6.315 -0.0460 -0.2256 0.4242 54PHE HA10270 5.504 6.058 6.333 0.2361 0.2785 -1.5132 54PHE CB10271 5.655 5.938 6.423 0.5596 -0.1265 0.6840 54PHE HB110272 5.734 6.014 6.405 0.1500 0.8396 2.6858 54PHE HB210273 5.698 5.835 6.421 0.2494 -0.3477 3.1520 54PHE CG10274 5.607 5.971 6.561 -0.1093 -0.3969 0.1291 54PHE CD110275 5.491 6.046 6.595 0.2695 -0.0207 0.5687 54PHE HD110276 5.422 6.074 6.517 1.6428 0.2297 -0.6109 54PHE CE110277 5.468 6.073 6.731 0.0358 -0.8075 0.3148 54PHE HE110278 5.382 6.135 6.753 0.7194 0.8314 -1.3517 54PHE CZ10279 5.560 6.032 6.831 -0.4795 -0.4768 -0.2107 54PHE HZ10280 5.537 6.070 6.929 0.1548 0.5278 -0.4255 54PHE CD210281 5.701 5.940 6.660 -0.4006 0.1042 0.3188 54PHE HD210282 5.787 5.887 6.624 0.6627 1.7362 0.3743 54PHE CE210283 5.681 5.966 6.792 0.4839 -0.5840 0.2642 54PHE HE210284 5.755 5.933 6.863 -0.1406 -1.2858 0.6089 54PHE C10285 5.623 5.935 6.178 0.5744 0.3626 -0.1268 54PHE O10286 5.664 6.032 6.115 0.1876 -0.7270 0.3879 55ARG N10287 5.652 5.809 6.138 0.8942 -0.2033 -0.0862 55ARG HN10288 5.627 5.732 6.196 0.7490 -1.0169 -1.1991 55ARG CA10289 5.718 5.776 6.015 -0.9274 0.5249 -0.7235 55ARG HA10290 5.807 5.837 6.009 1.0652 -2.2211 -1.6932 55ARG CB10291 5.754 5.624 6.014 0.1364 0.1347 -0.2950 55ARG HB110292 5.776 5.595 5.909 -4.0260 -0.7541 -1.1094 55ARG HB210293 5.664 5.565 6.041 0.5025 0.9402 3.2667 55ARG CG10294 5.871 5.583 6.101 -0.0298 0.1405 0.4670 55ARG HG110295 5.860 5.617 6.206 -1.7907 0.8327 0.1081 55ARG HG210296 5.961 5.634 6.062 0.2230 -1.2342 -0.8478 55ARG CD10297 5.899 5.429 6.089 0.3170 -0.7234 -0.1442 55ARG HD110298 5.811 5.368 6.117 -0.2872 0.1598 -0.0846 55ARG HD210299 5.982 5.410 6.161 -0.0142 -1.8367 -0.0484 55ARG NE10300 5.942 5.406 5.945 0.0847 -0.5889 -0.7380 55ARG HE10301 5.986 5.481 5.895 -2.5311 1.9435 0.4175 55ARG CZ10302 5.903 5.303 5.879 -0.6725 0.2064 0.3684 55ARG NH110303 5.856 5.194 5.932 -0.6063 0.5624 0.3880 55ARG HH1110304 5.836 5.124 5.864 -0.9745 0.8712 0.1771 55ARG HH1210305 5.792 5.203 6.008 2.0227 -1.2708 3.0610 55ARG NH210306 5.946 5.287 5.758 0.1400 -0.6832 -0.2212 55ARG HH2110307 5.992 5.357 5.702 2.1004 -0.7300 1.2036 55ARG HH2210308 5.901 5.207 5.718 0.1894 -0.8610 0.0769 55ARG C10309 5.635 5.803 5.891 0.3651 0.3693 -0.0044 55ARG O10310 5.679 5.869 5.796 -0.4763 0.2113 0.1576 56SER N10311 5.507 5.759 5.894 0.7264 0.0986 -0.1906 56SER HN10312 5.469 5.717 5.976 1.1900 -0.0878 -0.0682 56SER CA10313 5.407 5.781 5.786 0.1607 0.2922 0.3845 56SER HA10314 5.453 5.729 5.703 -0.1075 -0.2119 0.5498 56SER CB10315 5.274 5.715 5.817 0.2011 -0.2605 -0.5240 56SER HB110316 5.212 5.705 5.726 -0.3690 -0.4359 -0.1247 56SER HB210317 5.209 5.774 5.886 1.3509 1.5440 -0.9148 56SER OG10318 5.286 5.580 5.859 0.3511 -0.2199 -0.4876 56SER HG110319 5.334 5.582 5.942 0.6121 -2.4372 -0.5265 56SER C10320 5.392 5.927 5.758 0.6320 0.2260 0.8891 56SER O10321 5.392 5.957 5.638 -0.1923 0.0396 0.4716 57SER N10322 5.375 6.011 5.859 -0.5556 0.5000 0.3643 57SER HN10323 5.405 5.984 5.950 -0.0299 0.3424 0.1510 57SER CA10324 5.352 6.154 5.839 0.1323 -1.0236 0.1467 57SER HA10325 5.265 6.166 5.776 1.2919 1.6744 -1.1158 57SER CB10326 5.327 6.223 5.978 -0.4036 -0.9728 -0.4335 57SER HB110327 5.421 6.210 6.036 0.1805 0.4056 -1.0350 57SER HB210328 5.246 6.174 6.037 -1.2030 -0.1694 -0.8443 57SER OG10329 5.292 6.357 5.972 -0.3272 -0.3655 -0.0368 57SER HG110330 5.196 6.353 5.973 -0.3446 0.0743 0.0892 57SER C10331 5.465 6.235 5.779 -0.1290 -0.0596 0.6161 57SER O10332 5.451 6.348 5.722 0.0737 -0.2250 -0.0714 58ARG N10333 5.588 6.182 5.780 -0.2782 0.0521 -0.5396 58ARG HN10334 5.621 6.107 5.837 -0.7412 0.7166 0.6281 58ARG CA10335 5.693 6.227 5.691 0.2540 -0.2384 1.0124 58ARG HA10336 5.709 6.334 5.694 0.0300 -0.1443 -0.4325 58ARG CB10337 5.834 6.183 5.731 0.2640 0.7987 0.5982 58ARG HB110338 5.921 6.215 5.670 1.3867 -0.2714 1.5913 58ARG HB210339 5.825 6.072 5.735 0.7325 0.7529 0.4782 58ARG CG10340 5.870 6.232 5.868 -0.2731 0.1141 0.0624 58ARG HG110341 5.975 6.200 5.885 0.2943 1.7114 -0.2402 58ARG HG210342 5.803 6.193 5.948 -2.0993 -0.8080 -1.8246 58ARG CD10343 5.873 6.387 5.889 -0.3460 -1.0250 0.3379 58ARG HD110344 5.933 6.416 5.978 1.9103 1.8049 -1.9283 58ARG HD210345 5.765 6.414 5.896 0.0359 0.8348 -0.5002 58ARG NE10346 5.945 6.460 5.778 -0.2656 -0.3126 -0.3294 58ARG HE10347 6.027 6.421 5.737 0.1466 1.5466 -1.4055 58ARG CZ10348 5.924 6.585 5.742 0.2646 -0.0448 -0.5380 58ARG NH110349 5.814 6.647 5.782 -0.5847 0.2855 0.0129 58ARG HH1110350 5.757 6.614 5.857 1.6459 0.3586 1.8695 58ARG HH1210351 5.798 6.743 5.760 -1.0756 0.7064 2.0386 58ARG NH210352 6.009 6.647 5.661 0.7965 0.0159 0.0035 58ARG HH2110353 6.075 6.587 5.617 0.2068 -0.5445 -0.1366 58ARG HH2210354 5.966 6.729 5.622 1.1255 0.6170 0.8668 58ARG C10355 5.673 6.206 5.536 -0.8261 0.4771 -0.1632 58ARG O10356 5.695 6.299 5.457 -0.0211 -0.0272 -0.0777 59GLU N10357 5.640 6.083 5.494 -0.2266 -0.0696 -0.3160 59GLU HN10358 5.616 6.018 5.565 3.7966 0.2802 1.6199 59GLU CA10359 5.609 6.053 5.358 0.3139 0.8230 0.8039 59GLU HA10360 5.696 6.078 5.299 0.0811 -0.4641 -0.1046 59GLU CB10361 5.600 5.900 5.344 0.0927 0.6840 0.5949 59GLU HB110362 5.520 5.876 5.271 1.7972 -0.5390 -0.9787 59GLU HB210363 5.582 5.850 5.441 -0.4391 -0.8060 -0.2507 59GLU CG10364 5.720 5.826 5.280 0.3565 -0.2813 -0.0838 59GLU HG110365 5.809 5.845 5.344 0.3383 3.1406 -0.9013 59GLU HG210366 5.743 5.877 5.184 2.9721 -1.5890 -0.2517 59GLU CD10367 5.699 5.683 5.254 -0.1921 -0.7454 0.1555 59GLU OE110368 5.612 5.652 5.160 -0.0809 0.3181 -0.2772 59GLU OE210369 5.759 5.595 5.312 -0.2640 0.5029 0.0732 59GLU C10370 5.480 6.117 5.307 -0.0692 0.8493 0.0506 59GLU O10371 5.485 6.168 5.197 -0.2274 -0.0059 0.1399 60LYS N10372 5.373 6.113 5.391 -0.1721 0.4198 0.2704 60LYS HN10373 5.385 6.057 5.473 1.4426 -1.4887 -1.1694 60LYS CA10374 5.244 6.179 5.369 0.0002 0.1302 0.3383 60LYS HA10375 5.269 6.280 5.340 0.0045 -0.2512 -1.0573 60LYS CB10376 5.146 6.117 5.263 -0.2969 -0.4510 0.3514 60LYS HB110377 5.189 6.129 5.161 -1.3632 1.4751 0.0854 60LYS HB210378 5.046 6.166 5.259 0.1573 0.4173 -1.3058 60LYS CG10379 5.126 5.968 5.282 -0.4533 0.2040 0.1565 60LYS HG110380 5.115 5.944 5.390 0.7797 -3.2031 -0.3582 60LYS HG210381 5.212 5.902 5.258 -1.8189 -2.2454 1.6427 60LYS CD10382 4.997 5.915 5.214 0.0710 -0.2198 0.2847 60LYS HD110383 4.923 5.998 5.225 0.6594 0.4795 -0.8512 60LYS HD210384 4.960 5.814 5.240 1.7911 -1.0482 -0.3566 60LYS CE10385 5.003 5.899 5.057 0.5934 0.7129 -0.0169 60LYS HE110386 5.032 5.995 5.007 1.5262 0.3572 -0.1871 60LYS HE210387 4.900 5.876 5.024 0.9456 -1.9662 0.5220 60LYS NZ10388 5.097 5.794 5.019 -0.0770 0.1247 0.0494 60LYS HZ110389 5.083 5.701 5.065 -1.3897 0.7051 0.8819 60LYS HZ210390 5.194 5.829 5.024 -0.2614 0.7832 -0.8417 60LYS HZ310391 5.076 5.777 4.919 -0.7166 0.5793 0.0952 60LYS C10392 5.168 6.193 5.500 0.6549 -0.3562 -0.9054 60LYS O10393 5.167 6.103 5.584 -0.2521 -0.4019 0.3551 61ARG N10394 5.096 6.299 5.521 -0.1988 0.5697 -0.9479 61ARG HN10395 5.118 6.376 5.462 -2.7000 1.1172 -1.2855 61ARG CA10396 5.000 6.326 5.626 -0.0711 0.3538 0.0196 61ARG HA10397 5.013 6.255 5.706 -2.3931 -0.4489 -0.2513 61ARG CB10398 5.014 6.471 5.677 -0.3348 0.1991 -0.3342 61ARG HB110399 4.950 6.470 5.769 -1.4726 0.1610 -1.1030 61ARG HB210400 4.968 6.543 5.605 -1.0998 0.8379 0.7487 61ARG CG10401 5.161 6.522 5.707 0.2600 -0.4011 0.7918 61ARG HG110402 5.220 6.536 5.614 -1.1306 0.9630 0.0719 61ARG HG210403 5.208 6.432 5.752 1.9844 -0.0904 -0.2684 61ARG CD10404 5.172 6.639 5.808 -0.5621 0.6249 0.1228 61ARG HD110405 5.273 6.656 5.850 0.3429 2.2221 -2.4550 61ARG HD210406 5.108 6.611 5.895 -0.6030 0.5927 0.0833 61ARG NE10407 5.118 6.759 5.745 -0.2347 -0.2768 -0.4956 61ARG HE10408 5.024 6.778 5.773 0.6908 0.3155 2.4784 61ARG CZ10409 5.172 6.837 5.646 0.7170 0.3477 -0.1884 61ARG NH110410 5.290 6.817 5.594 0.2286 0.8431 -0.4161 61ARG HH1110411 5.298 6.831 5.496 -1.1961 -1.6760 -0.9786 61ARG HH1210412 5.333 6.732 5.624 -2.5335 -1.2776 -1.9570 61ARG NH210413 5.107 6.941 5.597 -0.0024 -1.0259 -0.5253 61ARG HH2110414 5.008 6.948 5.613 -0.5390 -1.1532 -3.2177 61ARG HH2210415 5.153 6.979 5.516 1.4240 1.5123 1.3413 61ARG C10416 4.863 6.297 5.570 0.2156 0.3348 -0.3591 61ARG O10417 4.826 6.354 5.474 0.6852 -0.1923 0.0523 62ARG N10418 4.777 6.219 5.647 -0.0695 -0.0793 -0.3199 62ARG HN10419 4.804 6.173 5.730 0.6703 -2.6957 -1.8874 62ARG CA10420 4.636 6.194 5.620 -0.2933 -0.5622 -0.6130 62ARG HA10421 4.603 6.252 5.534 -0.9852 -0.3331 -0.2037 62ARG CB10422 4.608 6.043 5.605 0.7509 0.5262 0.3525 62ARG HB110423 4.501 6.022 5.587 0.4991 1.9143 0.1655 62ARG HB210424 4.633 5.984 5.696 -1.6839 -3.3537 -1.2393 62ARG CG10425 4.689 5.978 5.485 -0.0484 0.4713 0.3691 62ARG HG110426 4.795 5.973 5.518 0.2036 -0.5019 -0.5388 62ARG HG210427 4.673 6.041 5.395 -2.9089 0.3316 0.6763 62ARG CD10428 4.634 5.828 5.454 -0.0564 0.1330 -0.0220 62ARG HD110429 4.677 5.799 5.355 2.5037 1.8651 0.4607 62ARG HD210430 4.524 5.833 5.449 0.0070 0.2887 -2.8069 62ARG NE10431 4.687 5.737 5.562 0.0331 -0.4298 0.6948 62ARG HE10432 4.756 5.772 5.626 1.5092 2.4679 -2.1895 62ARG CZ10433 4.621 5.626 5.598 -0.0424 0.5388 0.3934 62ARG NH110434 4.526 5.573 5.520 -0.6326 -0.1519 -0.7614 62ARG HH1110435 4.512 5.604 5.426 0.6677 0.8102 -0.6750 62ARG HH1210436 4.482 5.488 5.547 1.5526 -0.7523 1.2773 62ARG NH210437 4.659 5.561 5.703 -0.4116 0.1175 -0.6268 62ARG HH2110438 4.600 5.482 5.718 -0.3780 -0.2465 -2.1999 62ARG HH2210439 4.729 5.594 5.767 0.9620 -0.8159 -1.5870 62ARG C10440 4.562 6.252 5.737 -0.0327 0.3792 0.0870 62ARG O10441 4.603 6.236 5.852 -0.2330 0.1647 -0.1305 63SER N10442 4.438 6.303 5.716 0.5090 -0.6020 -0.0524 63SER HN10443 4.420 6.319 5.619 -0.3222 2.8125 0.5437 63SER CA10444 4.355 6.386 5.817 -0.2445 0.3569 0.5092 63SER HA10445 4.408 6.480 5.827 -0.2033 0.5747 -1.3950 63SER CB10446 4.205 6.405 5.778 -0.3493 0.0715 0.0852 63SER HB110447 4.145 6.458 5.855 1.3389 0.7214 1.0060 63SER HB210448 4.186 6.297 5.763 1.1152 -0.0864 -0.8386 63SER OG10449 4.184 6.486 5.662 -0.2532 -0.0647 -0.0551 63SER HG110450 4.232 6.569 5.660 -1.7824 0.8488 -1.8051 63SER C10451 4.347 6.318 5.959 0.4600 -0.9402 -0.2565 63SER O10452 4.347 6.386 6.063 -0.2590 0.0974 -0.0835 64ALA N10453 4.328 6.187 5.963 -0.3819 0.2859 0.6807 64ALA HN10454 4.338 6.133 5.881 2.4884 3.9008 -1.7088 64ALA CA10455 4.293 6.122 6.089 -0.0000 -0.1462 0.5331 64ALA HA10456 4.227 6.187 6.145 -0.7613 -0.3570 -0.1020 64ALA CB10457 4.210 5.997 6.078 -0.3850 -0.6978 -0.7916 64ALA HB110458 4.185 5.948 6.174 1.7336 -2.8875 -1.2642 64ALA HB210459 4.262 5.923 6.013 1.1021 -0.9441 0.6007 64ALA HB310460 4.125 6.034 6.016 -1.3406 -0.9046 0.3790 64ALA C10461 4.413 6.093 6.168 0.6153 -0.3409 -0.5676 64ALA O10462 4.394 6.043 6.282 -0.4569 -0.8211 -0.4003 65ASP N10463 4.535 6.121 6.120 -0.2524 0.0814 0.2226 65ASP HN10464 4.546 6.160 6.029 0.3635 -1.0144 -0.2004 65ASP CA10465 4.661 6.071 6.182 -0.1871 0.0884 0.1082 65ASP HA10466 4.658 5.963 6.182 -1.1158 -0.0256 -4.0350 65ASP CB10467 4.785 6.118 6.103 0.1259 0.0016 -0.0736 65ASP HB110468 4.877 6.086 6.157 0.1646 -0.3308 -0.3295 65ASP HB210469 4.780 6.227 6.087 -4.2020 0.1140 0.9195 65ASP CG10470 4.808 6.039 5.978 0.2576 -0.5738 0.1666 65ASP OD110471 4.893 6.086 5.896 0.1191 -0.1610 -0.0959 65ASP OD210472 4.757 5.926 5.962 0.5038 0.1879 -0.3031 65ASP C10473 4.673 6.122 6.330 0.5168 0.3281 0.2026 65ASP O10474 4.706 6.053 6.427 -0.8139 -0.2395 -0.0026 66ILE N10475 4.654 6.254 6.344 -0.1871 0.0819 0.1997 66ILE HN10476 4.630 6.317 6.271 -0.2540 -0.6398 -0.4074 66ILE CA10477 4.672 6.321 6.477 0.1925 -0.2622 -0.1596 66ILE HA10478 4.773 6.301 6.508 0.6226 -1.3066 -2.0753 66ILE CB10479 4.656 6.469 6.470 0.2692 0.3385 -0.4268 66ILE HB10480 4.701 6.497 6.373 0.7939 -0.2889 -0.3737 66ILE CG210481 4.512 6.511 6.460 0.1790 0.6158 0.2611 66ILE HG2110482 4.459 6.473 6.551 -3.8673 1.6272 -1.4556 66ILE HG2210483 4.460 6.468 6.372 0.7408 1.0689 -0.2993 66ILE HG2310484 4.495 6.619 6.447 1.3238 1.0756 2.1039 66ILE CG110485 4.725 6.537 6.584 0.3376 -0.9683 -0.2041 66ILE HG1110486 4.826 6.490 6.589 0.7061 -0.2898 -1.0917 66ILE HG1210487 4.673 6.517 6.680 -2.6109 -2.5148 -1.9780 66ILE CD10488 4.747 6.685 6.563 1.0742 -0.5119 -0.8187 66ILE HD110489 4.836 6.708 6.626 1.7255 -5.0236 0.2306 66ILE HD210490 4.662 6.750 6.594 1.7816 -0.0378 0.1831 66ILE HD310491 4.763 6.708 6.455 2.1633 -1.6619 -0.9228 66ILE C10492 4.597 6.264 6.592 0.2936 -0.3869 0.0392 66ILE O10493 4.648 6.251 6.702 -0.0130 0.1144 0.0514 67PHE N10494 4.465 6.222 6.583 -0.0647 0.2103 0.8187 67PHE HN10495 4.415 6.231 6.497 -0.5620 -0.5603 1.0187 67PHE CA10496 4.382 6.152 6.683 0.0099 0.2188 0.0554 67PHE HA10497 4.398 6.210 6.772 0.5954 1.9974 -1.1599 67PHE CB10498 4.229 6.138 6.628 -0.5069 -0.4179 0.0384 67PHE HB110499 4.161 6.090 6.702 0.3405 0.5672 1.5172 67PHE HB210500 4.236 6.078 6.535 -0.5402 -1.5797 0.7649 67PHE CG10501 4.180 6.284 6.600 0.2260 -0.5865 -0.0655 67PHE CD110502 4.141 6.378 6.706 -0.4812 0.9561 -0.0203 67PHE HD110503 4.147 6.342 6.807 1.1871 2.1729 0.3559 67PHE CE110504 4.110 6.505 6.664 0.0669 -0.3858 -0.3323 67PHE HE110505 4.081 6.576 6.740 1.7354 0.6155 -0.5854 67PHE CZ10506 4.102 6.542 6.536 -0.0956 -0.3529 0.1707 67PHE HZ10507 4.102 6.648 6.517 2.8124 -0.3802 -0.4646 67PHE CD210508 4.179 6.323 6.467 0.2150 -0.5805 1.1979 67PHE HD210509 4.213 6.261 6.385 -2.3993 0.0644 -0.5281 67PHE CE210510 4.150 6.456 6.429 0.3250 -0.2891 -0.2661 67PHE HE210511 4.150 6.497 6.330 -2.0673 -1.8039 -0.9715 67PHE C10512 4.436 6.019 6.724 0.2260 0.0638 -0.7376 67PHE O10513 4.452 5.978 6.841 -0.2013 -0.0199 0.0656 68ILE N10514 4.489 5.939 6.629 0.6084 -0.2017 0.1017 68ILE HN10515 4.496 5.964 6.533 -0.9001 -0.2445 -0.0371 68ILE CA10516 4.550 5.813 6.661 -0.1544 0.3981 0.1083 68ILE HA10517 4.481 5.758 6.724 0.6915 -3.5184 -2.0568 68ILE CB10518 4.577 5.728 6.536 -0.8060 0.4162 0.3978 68ILE HB10519 4.650 5.784 6.473 2.0679 -0.5176 2.6196 68ILE CG210520 4.634 5.588 6.557 -0.3420 0.7516 -0.0665 68ILE HG2110521 4.738 5.602 6.595 -0.0122 2.0223 -1.3516 68ILE HG2210522 4.652 5.535 6.461 0.4404 -2.1864 1.5500 68ILE HG2310523 4.572 5.519 6.618 3.0282 -1.5805 1.0612 68ILE CG110524 4.444 5.709 6.450 -0.2989 -0.1436 0.3426 68ILE HG1110525 4.391 5.807 6.445 -1.2898 -0.7218 -3.3134 68ILE HG1210526 4.377 5.642 6.510 -0.5833 1.2974 1.7130 68ILE CD10527 4.467 5.649 6.310 -0.5102 -0.0417 0.4857 68ILE HD110528 4.537 5.711 6.250 1.1421 -1.8858 0.4305 68ILE HD210529 4.366 5.628 6.270 -0.0172 -0.4876 -0.5449 68ILE HD310530 4.518 5.552 6.326 -2.1762 -1.0482 -0.1104 68ILE C10531 4.675 5.821 6.739 0.9462 0.2096 0.3363 68ILE O10532 4.694 5.759 6.845 -0.0834 -0.4768 -0.3762 69ALA N10533 4.765 5.902 6.689 -0.7370 -0.2996 0.2296 69ALA HN10534 4.743 5.966 6.616 1.1607 -1.5964 -1.5797 69ALA CA10535 4.895 5.924 6.751 -0.2720 0.3298 -0.4061 69ALA HA10536 4.940 5.826 6.756 -0.4533 0.2891 1.0989 69ALA CB10537 4.981 6.025 6.670 -0.3442 0.6352 -0.2725 69ALA HB110538 5.088 6.038 6.699 -0.6809 0.8653 0.9067 69ALA HB210539 4.934 6.125 6.678 -1.9611 -0.2420 2.1516 69ALA HB310540 4.965 6.001 6.563 0.0982 -2.3028 0.2159 69ALA C10541 4.877 5.987 6.893 -0.0571 -0.7870 -0.1420 69ALA O10542 4.932 5.939 6.994 0.2594 -0.5540 0.1979 70SER N10543 4.787 6.086 6.907 0.2093 0.1345 -0.0382 70SER HN10544 4.734 6.115 6.829 -0.3258 -1.1102 -0.1661 70SER CA10545 4.759 6.150 7.041 0.4868 -0.4110 -0.1688 70SER HA10546 4.852 6.159 7.095 0.7538 -2.7582 -0.1161 70SER CB10547 4.687 6.285 7.018 -0.6106 -0.5751 0.7636 70SER HB110548 4.594 6.272 6.959 -0.6115 -1.1197 0.8846 70SER HB210549 4.753 6.346 6.951 -0.0542 -0.8682 1.0350 70SER OG10550 4.673 6.364 7.136 0.2677 0.5400 0.7677 70SER HG110551 4.630 6.304 7.198 -2.2590 0.5644 -0.8437 70SER C10552 4.679 6.058 7.136 -0.5205 -0.5237 -0.3406 70SER O10553 4.705 6.058 7.258 0.0928 -0.0931 -0.0440 71LEU N10554 4.600 5.960 7.081 -0.0708 0.2097 -0.1152 71LEU HN10555 4.588 5.955 6.982 0.3264 3.8701 -0.4834 71LEU CA10556 4.529 5.856 7.157 0.3061 0.2174 0.2053 71LEU HA10557 4.473 5.910 7.233 -0.2625 0.7666 -0.5883 71LEU CB10558 4.431 5.772 7.070 0.0727 0.7467 -0.1398 71LEU HB110559 4.492 5.723 6.991 -1.4712 -2.5753 0.5347 71LEU HB210560 4.365 5.834 7.006 0.6184 1.6384 0.1448 71LEU CG10561 4.357 5.647 7.131 -0.1958 -0.2447 -0.3011 71LEU HG10562 4.437 5.585 7.176 1.5525 -1.6941 -4.8450 71LEU CD110563 4.252 5.695 7.227 0.3769 0.2746 -0.9559 71LEU HD1110564 4.204 5.610 7.279 -0.1293 1.6427 0.9196 71LEU HD1210565 4.184 5.764 7.173 0.8506 1.7507 0.2541 71LEU HD1310566 4.301 5.766 7.297 0.2522 -0.0508 -0.5414 71LEU CD210567 4.303 5.565 7.017 -0.1461 -0.2120 0.1607 71LEU HD2110568 4.216 5.624 6.981 -0.3180 0.6004 1.7905 71LEU HD2210569 4.268 5.467 7.056 -1.2925 0.0819 -0.0783 71LEU HD2310570 4.370 5.554 6.929 1.1253 -1.0515 1.1947 71LEU C10571 4.625 5.766 7.239 0.1791 0.0386 0.2604 71LEU O10572 4.612 5.742 7.357 -0.0956 -0.1503 0.1138 72ALA N10573 4.727 5.721 7.157 0.3099 -0.5518 -0.3208 72ALA HN10574 4.728 5.749 7.062 2.4607 -1.1637 -0.5231 72ALA CA10575 4.841 5.639 7.186 -0.3454 -0.1825 -0.7179 72ALA HA10576 4.813 5.551 7.242 2.0644 0.2807 1.4356 72ALA CB10577 4.911 5.607 7.057 0.2564 0.1199 0.3514 72ALA HB110578 4.926 5.703 7.003 2.7982 -0.3812 0.0457 72ALA HB210579 4.848 5.543 6.990 1.4212 0.6435 -1.3153 72ALA HB310580 5.003 5.545 7.063 -0.6986 -1.2029 2.0578 72ALA C10581 4.938 5.716 7.281 -0.0596 1.4041 0.9473 72ALA O10582 4.994 5.664 7.376 -0.6524 -0.2519 -0.0545 73VAL N10583 4.954 5.850 7.270 -0.3954 0.5304 0.0065 73VAL HN10584 4.929 5.893 7.183 2.6731 0.9892 -0.7755 73VAL CA10585 5.025 5.922 7.375 0.6207 -0.8549 0.4419 73VAL HA10586 5.122 5.875 7.386 0.7757 -0.6064 0.1603 73VAL CB10587 5.053 6.073 7.328 -0.3153 -0.7549 0.3964 73VAL HB10588 4.963 6.122 7.285 1.0128 1.4904 0.0306 73VAL CG110589 5.089 6.168 7.447 -0.1092 1.0234 -0.1090 73VAL HG1110590 5.004 6.177 7.517 -1.2368 1.9632 -1.5347 73VAL HG1210591 5.106 6.270 7.407 -1.0251 1.4828 0.6456 73VAL HG1310592 5.179 6.122 7.494 -0.7840 -0.4256 -0.1635 73VAL CG210593 5.172 6.066 7.226 -0.7642 0.3024 0.0124 73VAL HG2110594 5.186 5.981 7.156 -0.3617 1.3309 -1.2148 73VAL HG2210595 5.263 6.059 7.290 -1.2014 -0.7644 0.5406 73VAL HG2310596 5.182 6.156 7.161 -1.1416 1.4790 1.5265 73VAL C10597 4.952 5.920 7.516 0.1299 0.0907 0.0539 73VAL O10598 5.010 5.897 7.625 -0.0575 -0.5455 0.0996 74ALA N10599 4.817 5.945 7.518 0.0605 0.0125 0.1418 74ALA HN10600 4.763 5.973 7.439 0.0670 -0.1441 0.0819 74ALA CA10601 4.739 5.925 7.641 0.1672 -0.0576 0.2510 74ALA HA10602 4.794 5.984 7.714 0.6934 1.0215 -0.9843 74ALA CB10603 4.594 5.982 7.621 0.2491 0.0714 -0.6262 74ALA HB110604 4.604 6.092 7.609 -0.6080 0.2897 0.4719 74ALA HB210605 4.536 5.964 7.714 -0.6345 1.0439 -0.9679 74ALA HB310606 4.535 5.949 7.533 1.0981 -1.3306 -0.6986 74ALA C10607 4.737 5.781 7.685 0.7084 0.4606 -0.1657 74ALA O10608 4.753 5.754 7.803 0.3657 -0.0770 -0.4885 75ASP N10609 4.712 5.675 7.597 0.3388 -0.5813 0.1988 75ASP HN10610 4.704 5.692 7.499 -1.9551 0.9710 0.5956 75ASP CA10611 4.720 5.537 7.628 0.0122 -0.9708 0.8475 75ASP HA10612 4.664 5.517 7.719 -1.5680 -0.2356 0.0746 75ASP CB10613 4.652 5.442 7.526 -0.7846 -1.1347 0.0283 75ASP HB110614 4.664 5.334 7.548 1.4590 -0.5411 2.1974 75ASP HB210615 4.699 5.462 7.428 1.1357 0.2143 1.1634 75ASP CG10616 4.504 5.477 7.517 0.1689 -0.1796 -0.2233 75ASP OD110617 4.429 5.485 7.422 -0.7812 0.4768 0.5851 75ASP OD210618 4.451 5.469 7.645 -0.1496 -0.4007 0.0204 75ASP HD210619 4.357 5.488 7.647 -0.2428 -0.8452 -0.1331 75ASP C10620 4.859 5.483 7.670 -0.4753 -0.0289 -0.4315 75ASP O10621 4.867 5.407 7.764 -0.1966 0.0938 -0.2607 76LEU N10622 4.971 5.541 7.621 0.0176 0.2217 -0.0375 76LEU HN10623 4.961 5.600 7.542 -2.0978 -1.0083 -0.7831 76LEU CA10624 5.103 5.520 7.670 -0.2189 -0.3483 -0.2272 76LEU HA10625 5.122 5.414 7.682 0.1034 -0.1397 1.2626 76LEU CB10626 5.210 5.575 7.573 0.3151 -0.8204 0.6817 76LEU HB110627 5.186 5.683 7.569 0.0230 -0.9022 -2.2711 76LEU HB210628 5.192 5.538 7.469 2.3314 2.4224 -0.9866 76LEU CG10629 5.358 5.575 7.615 0.2151 0.7274 -0.2757 76LEU HG10630 5.370 5.619 7.717 -0.2973 -2.4153 1.2630 76LEU CD110631 5.421 5.429 7.636 0.2393 0.1064 -0.0902 76LEU HD1110632 5.389 5.367 7.722 -0.9082 -1.7677 -1.7863 76LEU HD1210633 5.532 5.437 7.646 0.2583 -0.0035 -0.2162 76LEU HD1310634 5.399 5.364 7.549 -0.5410 1.4105 -0.8978 76LEU CD210635 5.438 5.654 7.507 0.2973 -0.2301 -0.3376 76LEU HD2110636 5.394 5.756 7.499 -1.9917 -0.9850 1.4680 76LEU HD2210637 5.436 5.595 7.413 0.6895 -1.8278 0.6212 76LEU HD2310638 5.539 5.670 7.550 0.4870 -0.3623 -0.7303 76LEU C10639 5.129 5.578 7.802 -0.2734 -0.0621 -0.2757 76LEU O10640 5.187 5.512 7.889 -0.0262 -0.0033 0.7502 77THR N10641 5.085 5.705 7.822 -0.3536 0.6050 0.0753 77THR HN10642 5.034 5.754 7.752 0.8241 -0.8401 -1.9024 77THR CA10643 5.108 5.772 7.946 -0.5025 0.0670 0.1930 77THR HA10644 5.215 5.778 7.959 -0.2652 -0.6834 -1.2478 77THR CB10645 5.065 5.919 7.942 -0.6972 0.2047 -0.2712 77THR HB10646 4.956 5.924 7.926 -0.6343 -0.9623 -1.1474 77THR OG110647 5.125 5.991 7.831 0.3328 0.1413 0.6251 77THR HG110648 5.090 5.946 7.753 1.2330 1.8916 -0.8874 77THR CG210649 5.115 5.999 8.068 -0.2613 -0.0587 -0.0284 77THR HG2110650 5.106 5.940 8.162 -1.0613 1.6075 0.9825 77THR HG2210651 5.046 6.086 8.070 0.7229 0.7338 0.8212 77THR HG2310652 5.221 6.034 8.063 0.0161 -1.0292 -2.0350 77THR C10653 5.043 5.706 8.062 -1.0982 -0.3579 -0.1026 77THR O10654 5.101 5.708 8.173 -0.4079 0.0165 0.6560 78PHE N10655 4.924 5.651 8.044 -0.0474 -0.3540 0.3292 78PHE HN10656 4.893 5.659 7.949 -1.3446 2.3237 0.8728 78PHE CA10657 4.847 5.577 8.140 -0.3647 0.0413 -0.1166 78PHE HA10658 4.818 5.637 8.225 0.4258 0.4137 -0.0976 78PHE CB10659 4.712 5.542 8.071 0.0891 0.4565 0.3014 78PHE HB110660 4.727 5.471 7.986 -2.2408 1.3598 -0.9555 78PHE HB210661 4.680 5.638 8.025 0.7832 1.3766 1.6867 78PHE CG10662 4.600 5.503 8.166 0.2225 0.0462 0.6182 78PHE CD110663 4.486 5.500 8.093 0.0652 0.2610 -0.3143 78PHE HD110664 4.475 5.530 7.989 -3.5035 0.7123 0.0886 78PHE CE110665 4.372 5.449 8.161 0.3993 -0.9010 0.3224 78PHE HE110666 4.279 5.450 8.105 -1.0416 1.7057 2.4745 78PHE CZ10667 4.369 5.418 8.302 -0.6665 -0.9237 0.3308 78PHE HZ10668 4.281 5.380 8.351 -0.7655 -2.5549 -1.0030 78PHE CD210669 4.606 5.468 8.298 0.5665 -0.0654 0.4648 78PHE HD210670 4.693 5.495 8.356 1.3008 2.1928 -1.5204 78PHE CE210671 4.490 5.423 8.366 0.7478 -0.1717 0.5414 78PHE HE210672 4.503 5.388 8.468 -0.8984 -0.1596 0.7711 78PHE C10673 4.916 5.452 8.190 -0.0929 0.9083 0.2584 78PHE O10674 4.937 5.435 8.308 -0.3071 0.0642 0.7157 79VAL N10675 4.968 5.370 8.098 0.0343 0.4002 0.7399 79VAL HN10676 4.967 5.396 8.002 -1.5668 1.5074 1.0110 79VAL CA10677 5.049 5.244 8.132 0.4956 0.0335 -0.6670 79VAL HA10678 4.990 5.196 8.209 -1.5129 1.8778 -0.9675 79VAL CB10679 5.054 5.135 8.027 0.2695 0.0495 -0.1458 79VAL HB10680 5.106 5.049 8.076 1.9837 0.5786 -0.9644 79VAL CG110681 4.909 5.098 7.980 -0.4229 0.3597 0.1639 79VAL HG1110682 4.864 5.176 7.915 0.6075 0.7102 -0.1363 79VAL HG1210683 4.835 5.077 8.061 -1.4145 -0.3283 -0.8903 79VAL HG1310684 4.910 5.012 7.910 1.1600 0.7917 -0.3652 79VAL CG210685 5.150 5.160 7.908 0.0727 1.4449 -0.4813 79VAL HG2110686 5.258 5.166 7.935 0.4908 -1.0003 -1.3693 79VAL HG2210687 5.121 5.256 7.860 -2.6675 0.8546 -0.1592 79VAL HG2310688 5.151 5.074 7.837 0.7225 -1.4509 2.7621 79VAL C10689 5.180 5.293 8.193 -0.4800 0.5274 0.0947 79VAL O10690 5.241 5.217 8.270 -0.3923 0.2568 -0.0085 80VAL N10691 5.222 5.408 8.162 -0.3082 0.1084 0.5931 80VAL HN10692 5.178 5.447 8.080 0.6634 -2.3143 -1.1964 80VAL CA10693 5.351 5.468 8.206 -1.0998 -0.7701 -0.3905 80VAL HA10694 5.428 5.397 8.182 0.4213 0.5400 0.3557 80VAL CB10695 5.394 5.600 8.133 0.1643 0.2229 -0.2875 80VAL HB10696 5.307 5.646 8.083 -0.0541 0.5783 0.4131 80VAL CG110697 5.438 5.710 8.229 0.0828 -0.4067 0.2147 80VAL HG1110698 5.358 5.742 8.300 -1.9456 -3.5433 -0.4636 80VAL HG1210699 5.478 5.792 8.165 1.9731 -1.9966 -0.7297 80VAL HG1310700 5.523 5.674 8.291 0.5861 -2.0812 -1.3615 80VAL CG210701 5.518 5.561 8.050 0.3703 0.2277 -0.1003 80VAL HG2110702 5.527 5.654 7.989 0.7953 -0.4958 -1.1696 80VAL HG2210703 5.497 5.469 7.992 1.5081 -0.2107 0.1606 80VAL HG2310704 5.608 5.543 8.112 0.7889 2.0610 -0.1192 80VAL C10705 5.358 5.482 8.361 0.1941 -0.1129 0.1042 80VAL O10706 5.460 5.464 8.430 -0.0355 0.0850 0.4388 81THR N10707 5.245 5.509 8.423 -0.4750 0.6084 0.0556 81THR HN10708 5.164 5.526 8.368 0.5793 1.3137 -1.3281 81THR CA10709 5.247 5.520 8.568 -0.0150 -0.3288 -0.1462 81THR HA10710 5.342 5.564 8.596 -0.5842 2.1043 -1.6515 81THR CB10711 5.127 5.612 8.621 -0.5745 0.1613 -0.7871 81THR HB10712 5.104 5.597 8.728 -2.1154 -0.2122 -1.1534 81THR OG110713 5.006 5.576 8.556 0.0440 0.1954 0.6017 81THR HG110714 4.978 5.653 8.505 -1.4733 -1.0852 -0.5794 81THR CG210715 5.173 5.755 8.583 0.6083 0.2062 -0.6663 81THR HG2110716 5.232 5.804 8.663 -1.7439 1.4904 0.3864 81THR HG2210717 5.078 5.813 8.584 0.9432 0.7762 0.7389 81THR HG2310718 5.217 5.778 8.484 1.8651 2.5092 0.3603 81THR C10719 5.235 5.382 8.640 -0.5457 0.1044 -1.0828 81THR O10720 5.264 5.372 8.759 0.4395 -0.2726 -0.2804 82LEU N10721 5.206 5.276 8.567 0.6147 0.3206 -0.5143 82LEU HN10722 5.192 5.274 8.468 1.0156 2.8319 -0.6731 82LEU CA10723 5.161 5.153 8.630 0.6665 -0.1073 -0.3531 82LEU HA10724 5.082 5.176 8.700 0.1342 0.7128 -1.2136 82LEU CB10725 5.093 5.056 8.532 0.3536 -0.1621 -0.0891 82LEU HB110726 5.157 5.042 8.443 -1.5501 2.3881 -2.0092 82LEU HB210727 4.997 5.096 8.493 1.2493 0.5309 -1.6569 82LEU CG10728 5.050 4.917 8.584 -0.7489 0.2614 1.0102 82LEU HG10729 5.137 4.861 8.624 0.3114 1.2950 0.2141 82LEU CD110730 4.936 4.924 8.692 -0.1644 0.0574 0.8852 82LEU HD1110731 4.965 4.996 8.772 2.4015 -1.4381 1.4142 82LEU HD1210732 4.913 4.822 8.730 -0.5074 -1.8669 -3.9035 82LEU HD1310733 4.842 4.956 8.645 1.5354 2.0926 -1.3593 82LEU CD210734 4.990 4.832 8.463 0.2787 0.2876 -0.0126 82LEU HD2110735 4.920 4.901 8.410 -1.7661 -1.2332 0.6006 82LEU HD2210736 4.940 4.746 8.512 0.2788 0.9735 1.2320 82LEU HD2310737 5.065 4.788 8.394 0.0282 -0.6744 0.3232 82LEU C10738 5.272 5.080 8.714 0.2189 0.6351 -0.0924 82LEU O10739 5.231 5.014 8.811 0.7709 0.1031 -0.1188 83PRO N10740 5.402 5.085 8.694 -0.0012 0.1850 -0.2112 83PRO CD10741 5.463 5.088 8.557 0.3914 0.5637 -0.6593 83PRO HD110742 5.487 5.192 8.528 -0.3681 1.3185 1.2911 83PRO HD210743 5.390 5.043 8.486 1.7720 -1.9924 -0.5676 83PRO CA10744 5.485 5.007 8.779 0.4217 -0.1039 0.3923 83PRO HA10745 5.439 4.910 8.780 -1.8548 0.9226 1.9372 83PRO CB10746 5.626 4.999 8.703 0.7127 0.1505 0.2233 83PRO HB110747 5.681 4.918 8.756 -0.3300 -0.0107 1.0904 83PRO HB210748 5.676 5.097 8.721 0.2989 -0.0111 2.5907 83PRO CG10749 5.588 4.988 8.563 -0.4103 0.1943 0.3807 83PRO HG110750 5.672 5.018 8.497 -1.2372 -0.8628 -1.2458 83PRO HG210751 5.565 4.879 8.559 -0.1558 0.0546 1.9691 83PRO C10752 5.501 5.073 8.915 -0.0324 0.4291 -0.4528 83PRO O10753 5.546 5.010 9.017 0.1685 0.5486 0.1279 84LEU N10754 5.473 5.205 8.917 0.0408 0.3697 0.1869 84LEU HN10755 5.437 5.244 8.833 0.9988 -1.8667 -1.3708 84LEU CA10756 5.470 5.287 9.032 0.0283 0.5459 0.1807 84LEU HA10757 5.567 5.272 9.075 0.1567 -0.3867 -0.3950 84LEU CB10758 5.447 5.436 8.995 -0.1689 0.3096 0.9131 84LEU HB110759 5.481 5.484 9.089 0.3741 -1.1796 1.5160 84LEU HB210760 5.339 5.455 8.974 0.2381 2.4422 0.5275 84LEU CG10761 5.521 5.500 8.874 0.5608 0.5605 0.6623 84LEU HG10762 5.497 5.441 8.783 0.0866 1.6391 0.0719 84LEU CD110763 5.478 5.646 8.852 0.3336 0.7201 -0.4924 84LEU HD1110764 5.368 5.656 8.844 -0.1349 -1.3112 2.0941 84LEU HD1210765 5.523 5.678 8.755 1.2405 -0.8534 -0.6274 84LEU HD1310766 5.517 5.712 8.933 2.3871 -1.2314 0.2063 84LEU CD210767 5.674 5.480 8.884 0.2263 -0.4831 0.1124 84LEU HD2110768 5.722 5.504 8.981 -1.2070 -2.4690 1.4012 84LEU HD2210769 5.726 5.543 8.810 -1.8495 2.9988 1.3673 84LEU HD2310770 5.701 5.375 8.863 -0.0561 0.0061 -3.1529 84LEU C10771 5.364 5.234 9.129 -0.2430 0.3061 0.4255 84LEU O10772 5.384 5.195 9.243 0.1542 0.2163 0.2520 85TRP N10773 5.237 5.212 9.073 1.0070 -0.2696 -0.2953 85TRP HN10774 5.223 5.258 8.986 2.2980 1.8931 0.5610 85TRP CA10775 5.137 5.138 9.135 0.1994 -0.3464 0.4427 85TRP HA10776 5.120 5.185 9.231 1.0478 1.7363 -0.3679 85TRP CB10777 5.005 5.145 9.057 0.2703 0.1320 0.4644 85TRP HB110778 4.927 5.103 9.124 -0.0884 -1.4279 -0.8632 85TRP HB210779 5.008 5.076 8.970 -0.1488 1.3896 -0.5828 85TRP CG10780 4.969 5.282 9.010 -0.4014 -0.6549 -0.8702 85TRP CD110781 4.924 5.320 8.885 -0.0935 -0.7448 0.2706 85TRP HD110782 4.921 5.255 8.799 -0.3579 1.2802 -1.3251 85TRP NE110783 4.871 5.448 8.885 -0.5152 0.2912 0.1263 85TRP HE110784 4.843 5.497 8.806 -2.8480 -0.7697 0.1919 85TRP CE210785 4.883 5.493 9.007 -0.1745 -0.5304 -0.3146 85TRP CD210786 4.942 5.395 9.096 -0.0247 0.5559 0.1353 85TRP CE310787 4.982 5.440 9.223 -0.3056 0.3621 0.5992 85TRP HE310788 5.048 5.383 9.287 -0.9551 -2.5779 -1.1526 85TRP CZ310789 4.961 5.575 9.254 0.8421 0.0607 -0.1500 85TRP HZ310790 5.005 5.606 9.348 1.6739 -0.6864 -0.2800 85TRP CZ210791 4.860 5.624 9.042 -0.3486 0.5665 -0.5549 85TRP HZ210792 4.812 5.695 8.977 -3.3650 -1.5543 -0.8666 85TRP CH210793 4.902 5.662 9.165 -0.5068 -0.0422 -0.0471 85TRP HH210794 4.892 5.768 9.186 0.6519 -0.2490 1.8299 85TRP C10795 5.168 4.990 9.160 0.8526 -0.0087 0.7778 85TRP O10796 5.126 4.936 9.261 -0.0231 -0.0241 -0.1385 86ALA N10797 5.237 4.920 9.076 -0.1669 -0.5898 0.6744 86ALA HN10798 5.260 4.969 8.992 0.8327 1.1232 1.8729 86ALA CA10799 5.268 4.777 9.105 -0.4005 -0.0832 0.4196 86ALA HA10800 5.173 4.739 9.141 -1.4805 -1.8905 -3.7147 86ALA CB10801 5.317 4.702 8.970 -0.3989 -0.8136 0.2526 86ALA HB110802 5.414 4.743 8.936 -0.0428 -0.9625 1.0740 86ALA HB210803 5.248 4.732 8.888 -0.5656 -4.1411 -0.9761 86ALA HB310804 5.311 4.591 8.974 -1.3114 -0.7982 -0.3449 86ALA C10805 5.357 4.739 9.224 -0.7558 -0.2880 0.0017 86ALA O10806 5.327 4.650 9.296 0.2142 -0.7431 -0.5478 87THR N10807 5.467 4.802 9.253 -0.4151 -0.0552 -0.3019 87THR HN10808 5.493 4.870 9.185 -2.6221 2.4478 1.1951 87THR CA10809 5.545 4.800 9.374 -0.8774 -0.1271 0.1273 87THR HA10810 5.554 4.694 9.394 -3.1826 -0.4171 -0.1173 87THR CB10811 5.679 4.874 9.379 0.4546 -0.1935 0.0883 87THR HB10812 5.749 4.813 9.318 2.4801 1.4737 0.6181 87THR OG110813 5.738 4.873 9.510 -0.3039 -0.7790 -0.1838 87THR HG110814 5.817 4.819 9.510 0.6732 0.5340 1.5157 87THR CG210815 5.659 5.023 9.330 0.0497 0.3171 0.5777 87THR HG2110816 5.611 5.024 9.231 0.6229 0.4796 0.2951 87THR HG2210817 5.755 5.072 9.304 -0.1267 0.9077 1.0132 87THR HG2310818 5.613 5.094 9.402 -1.0552 0.6187 -0.4147 87THR C10819 5.455 4.838 9.496 -0.5912 0.7071 0.0215 87THR O10820 5.444 4.764 9.596 -0.0082 -0.1612 0.2800 88TYR N10821 5.396 4.959 9.491 0.6523 0.0948 0.3290 88TYR HN10822 5.385 5.011 9.407 0.0667 -1.3984 -0.5477 88TYR CA10823 5.301 4.999 9.587 0.2642 0.4880 -0.1880 88TYR HA10824 5.353 5.025 9.678 0.1077 -0.0253 0.0496 88TYR CB10825 5.232 5.129 9.529 -0.0548 -0.9038 -0.2613 88TYR HB110826 5.214 5.108 9.422 2.4903 -1.1170 -0.7056 88TYR HB210827 5.309 5.210 9.528 0.1748 -1.1013 -2.1916 88TYR CG10828 5.110 5.188 9.593 -0.3919 -0.3916 -0.4797 88TYR CD110829 5.108 5.220 9.733 0.0966 0.2321 0.6708 88TYR HD110830 5.199 5.202 9.789 1.6393 -1.0002 -2.0366 88TYR CE110831 4.998 5.285 9.786 0.1918 -0.7690 -0.5006 88TYR HE110832 4.989 5.301 9.892 -1.5676 2.5821 -1.0236 88TYR CZ10833 4.891 5.315 9.713 -0.6552 0.5517 -0.2845 88TYR OH10834 4.800 5.393 9.780 0.2853 0.5105 0.1664 88TYR HH10835 4.726 5.412 9.721 -0.8602 -0.9945 1.0618 88TYR CD210836 4.998 5.219 9.516 -0.0515 -0.2935 -0.5599 88TYR HD210837 4.994 5.200 9.410 -0.3133 0.4723 -0.6916 88TYR CE210838 4.884 5.278 9.576 -0.2970 0.3141 -0.1787 88TYR HE210839 4.799 5.304 9.516 -0.4431 -1.6664 -0.8912 88TYR C10840 5.189 4.904 9.625 0.4395 -0.9627 -0.3325 88TYR O10841 5.169 4.881 9.739 0.0731 0.0042 0.1776 89THR N10842 5.126 4.836 9.531 0.0344 0.1503 -0.2272 89THR HN10843 5.142 4.858 9.435 -0.2297 1.4237 0.0132 89THR CA10844 5.038 4.720 9.540 -0.5803 0.0134 0.7824 89THR HA10845 4.958 4.759 9.602 -2.4533 1.8117 -2.5039 89THR CB10846 4.971 4.675 9.405 0.2642 -0.0174 -0.1178 89THR HB10847 5.046 4.641 9.330 1.6588 0.7259 0.8740 89THR OG110848 4.895 4.782 9.358 0.1755 -0.7776 -0.2240 89THR HG110849 4.960 4.850 9.339 2.4599 -2.7368 0.1930 89THR CG210850 4.878 4.548 9.426 0.1781 0.1093 0.6513 89THR HG2110851 4.807 4.562 9.510 -1.2126 0.0641 -0.4862 89THR HG2210852 4.936 4.458 9.457 -0.3647 0.1158 1.7543 89THR HG2310853 4.821 4.522 9.335 0.6364 2.7462 -0.5004 89THR C10854 5.103 4.600 9.604 -0.7515 -0.2414 0.0483 89THR O10855 5.047 4.539 9.688 0.0799 0.3971 0.2314 90TYR N10856 5.229 4.562 9.568 0.2382 -0.4601 -0.1222 90TYR HN10857 5.271 4.632 9.511 2.3548 -0.8146 0.9098 90TYR CA10858 5.300 4.441 9.614 0.4677 -0.4209 -0.2973 90TYR HA10859 5.231 4.358 9.616 -1.2887 0.9852 1.5655 90TYR CB10860 5.408 4.412 9.512 -0.1594 0.5902 -0.3088 90TYR HB110861 5.488 4.489 9.511 0.1998 0.2224 -1.1309 90TYR HB210862 5.375 4.413 9.406 1.6786 -1.1314 -0.9753 90TYR CG10863 5.480 4.281 9.519 0.7968 -0.2835 0.6096 90TYR CD110864 5.621 4.269 9.502 0.6786 -0.2279 -0.4661 90TYR HD110865 5.673 4.361 9.478 0.7641 0.1301 0.9644 90TYR CE110866 5.688 4.148 9.506 0.5215 0.0571 0.1588 90TYR HE110867 5.795 4.134 9.500 0.7417 1.1516 1.1333 90TYR CZ10868 5.619 4.030 9.542 0.2385 0.5178 0.1819 90TYR OH10869 5.678 3.907 9.560 -0.0394 0.5574 -0.2406 90TYR HH10870 5.608 3.844 9.574 -0.7249 0.8893 -1.9104 90TYR CD210871 5.410 4.163 9.548 0.4422 -0.0782 -0.1788 90TYR HD210872 5.303 4.158 9.555 0.4722 0.1359 0.5532 90TYR CE210873 5.477 4.038 9.546 1.0034 0.0168 0.2096 90TYR HE210874 5.420 3.948 9.565 0.3918 -0.0198 -1.6426 90TYR C10875 5.354 4.455 9.759 -0.0522 0.1624 -0.4808 90TYR O10876 5.376 4.363 9.837 -0.3104 0.6768 0.6467 91ARG N10877 5.363 4.582 9.804 0.2449 -0.9678 -0.1361 91ARG HN10878 5.370 4.655 9.737 2.6805 -0.5423 0.4790 91ARG CA10879 5.420 4.610 9.934 -0.3417 0.4389 -0.3612 91ARG HA10880 5.476 4.522 9.962 -0.3399 -0.1845 -2.2170 91ARG CB10881 5.509 4.736 9.947 -0.4728 -0.3223 -0.0881 91ARG HB110882 5.524 4.767 10.053 -4.1528 -0.8916 0.7090 91ARG HB210883 5.456 4.811 9.885 1.3351 -0.5040 -2.0120 91ARG CG10884 5.645 4.712 9.881 0.3292 -0.6981 0.2750 91ARG HG110885 5.626 4.680 9.777 3.7350 -1.1389 -0.3197 91ARG HG210886 5.704 4.634 9.934 -0.1826 -0.3392 1.4183 91ARG CD10887 5.724 4.841 9.891 -0.0825 0.2240 0.2825 91ARG HD110888 5.727 4.868 9.999 0.5361 -0.9564 0.5709 91ARG HD210889 5.671 4.923 9.838 -1.4561 -1.6066 -1.3246 91ARG NE10890 5.851 4.819 9.819 -0.4114 -0.4110 -0.0802 91ARG HE10891 5.868 4.730 9.775 -1.5357 -0.7155 0.0854 91ARG CZ10892 5.955 4.902 9.831 -0.2445 0.6793 -0.1954 91ARG NH110893 5.944 5.013 9.903 0.0736 0.3282 -0.2139 91ARG HH1110894 5.856 5.050 9.934 -0.3571 1.1833 -2.2836 91ARG HH1210895 6.024 5.063 9.938 0.4921 -2.3345 3.1403 91ARG NH210896 6.070 4.859 9.785 0.2961 -0.3227 -0.0694 91ARG HH2110897 6.070 4.780 9.724 -0.4011 0.7283 -1.4765 91ARG HH2210898 6.153 4.905 9.818 -0.3250 0.1100 0.9697 91ARG C10899 5.308 4.621 10.037 0.7842 -0.3169 -0.2456 91ARG O10900 5.323 4.669 10.151 -0.1389 0.0803 0.9296 92ASP N10901 5.192 4.574 9.995 0.1142 0.8075 -0.1996 92ASP HN10902 5.194 4.524 9.909 2.5446 2.4062 -1.1653 92ASP CA10903 5.069 4.562 10.083 -0.4067 0.5025 0.3382 92ASP HA10904 5.004 4.506 10.018 0.7093 -0.5551 0.0796 92ASP CB10905 5.082 4.478 10.221 -0.7119 -0.6151 -0.1538 92ASP HB110906 4.989 4.492 10.280 0.7858 3.7345 1.5606 92ASP HB210907 5.160 4.510 10.293 -0.6308 -3.0408 0.9537 92ASP CG10908 5.100 4.324 10.200 -0.2814 -0.1042 0.0016 92ASP OD110909 5.091 4.244 10.298 -0.2203 0.2075 0.4121 92ASP OD210910 5.135 4.284 10.087 -0.1000 -0.2072 -0.8830 92ASP C10911 5.006 4.705 10.101 0.1234 -0.6543 -0.7229 92ASP O10912 4.961 4.736 10.212 -0.3608 -0.9717 -0.2293 93TYR N10913 5.026 4.788 10.000 -0.0460 -0.2843 -0.0162 93TYR HN10914 5.077 4.747 9.925 0.9052 -1.4657 1.2363 93TYR CA10915 4.997 4.930 9.992 -0.1282 -0.3341 -0.5266 93TYR HA10916 5.025 4.957 9.891 0.5950 2.6505 0.3715 93TYR CB10917 4.851 4.967 9.985 0.3969 0.4873 0.7855 93TYR HB110918 4.827 5.075 9.974 1.3230 0.5026 -1.7055 93TYR HB210919 4.790 4.935 10.072 -2.2689 -0.0059 -1.1259 93TYR CG10920 4.789 4.903 9.862 0.3161 0.3412 -0.1982 93TYR CD110921 4.722 4.782 9.882 0.3691 -0.4830 0.5427 93TYR HD110922 4.722 4.736 9.980 0.9956 -0.6363 0.4759 93TYR CE110923 4.653 4.726 9.774 -0.5044 0.3696 -0.4822 93TYR HE110924 4.601 4.632 9.784 0.1225 0.2516 2.7769 93TYR CZ10925 4.654 4.788 9.648 -0.3517 0.0446 -0.5933 93TYR OH10926 4.583 4.733 9.538 -0.0315 0.4967 -0.1097 93TYR HH10927 4.571 4.642 9.566 0.4957 0.5583 0.3222 93TYR CD210928 4.789 4.968 9.738 -0.8072 0.0757 0.3534 93TYR HD210929 4.840 5.063 9.728 0.7310 -0.6222 1.1942 93TYR CE210930 4.723 4.911 9.629 -0.5424 0.1206 -0.0441 93TYR HE210931 4.713 4.967 9.537 -0.6121 0.0826 -0.0595 93TYR C10932 5.071 5.026 10.081 0.0346 0.1761 -0.2203 93TYR O10933 5.028 5.103 10.165 -0.1396 -0.2311 -0.2375 94ASP N10934 5.202 5.035 10.044 0.0776 0.2588 -0.0097 94ASP HN10935 5.232 4.989 9.961 0.4143 1.2491 -0.4447 94ASP CA10936 5.302 5.124 10.096 0.3034 0.0973 0.0177 94ASP HA10937 5.247 5.201 10.148 -1.3444 -1.5105 0.7580 94ASP CB10938 5.400 5.041 10.177 0.5590 -0.6373 0.4511 94ASP HB110939 5.465 4.968 10.124 2.7295 0.6862 1.1689 94ASP HB210940 5.338 4.982 10.247 -1.3819 1.6457 0.7692 94ASP CG10941 5.489 5.123 10.264 0.1585 -0.8112 0.3714 94ASP OD110942 5.581 5.065 10.327 -0.4587 -0.0786 -0.3421 94ASP OD210943 5.471 5.246 10.277 0.1182 -0.4839 0.2394 94ASP C10944 5.372 5.200 9.979 -0.7195 0.1874 -0.3887 94ASP O10945 5.440 5.143 9.890 -0.8926 -0.1594 0.2073 95TRP N10946 5.360 5.331 9.979 0.4959 -0.1836 0.5164 95TRP HN10947 5.303 5.371 10.051 1.8902 -1.2030 2.2766 95TRP CA10948 5.416 5.423 9.879 -0.1660 0.2133 0.0872 95TRP HA10949 5.423 5.355 9.795 -0.5279 -0.2258 0.4070 95TRP CB10950 5.319 5.543 9.851 -0.0169 0.1237 -0.2466 95TRP HB110951 5.289 5.584 9.949 -0.0675 -1.0838 0.2675 95TRP HB210952 5.224 5.502 9.810 1.1753 -0.6036 -2.5016 95TRP CG10953 5.352 5.644 9.747 -0.8804 0.4142 0.9889 95TRP CD110954 5.405 5.765 9.773 -0.2294 0.2510 0.2370 95TRP HD110955 5.442 5.799 9.869 3.3434 0.3930 -1.0478 95TRP NE110956 5.434 5.834 9.659 -0.2507 -0.2274 -0.0896 95TRP HE110957 5.466 5.926 9.660 1.3844 -0.6187 -2.7721 95TRP CE210958 5.398 5.760 9.548 -0.0266 0.1642 0.1608 95TRP CD210959 5.353 5.639 9.597 0.3023 0.5729 -0.5706 95TRP CE310960 5.291 5.547 9.511 0.1597 -1.0813 0.5217 95TRP HE310961 5.236 5.466 9.555 -1.8216 0.9278 1.9389 95TRP CZ310962 5.318 5.562 9.374 0.3273 0.5055 -0.3300 95TRP HZ310963 5.286 5.490 9.300 1.0709 -0.1330 -0.0488 95TRP CZ210964 5.404 5.789 9.415 -0.3468 0.4113 -0.0441 95TRP HZ210965 5.434 5.884 9.374 -0.9562 0.8066 0.4040 95TRP CH210966 5.377 5.684 9.324 0.4561 -0.1633 -0.0539 95TRP HH210967 5.376 5.682 9.216 0.3246 0.5310 -0.0705 95TRP C10968 5.556 5.471 9.910 -1.0204 0.3419 0.4202 95TRP O10969 5.568 5.517 10.026 0.1253 -0.2922 0.1740 96PRO N10970 5.659 5.476 9.828 -0.1619 -0.0107 -0.7108 96PRO CD10971 5.663 5.383 9.718 0.2869 0.4680 -0.4125 96PRO HD110972 5.604 5.413 9.629 0.5334 0.5635 -0.5459 96PRO HD210973 5.624 5.283 9.747 0.1739 0.3735 -0.8762 96PRO CA10974 5.796 5.511 9.877 -0.1948 0.4048 0.3308 96PRO HA10975 5.810 5.518 9.984 -1.6781 -0.6701 0.6185 96PRO CB10976 5.877 5.397 9.813 -0.2338 0.0215 0.0682 96PRO HB110977 5.876 5.312 9.884 0.0988 -1.4121 -1.5663 96PRO HB210978 5.975 5.441 9.787 -0.4145 1.4983 1.7093 96PRO CG10979 5.806 5.361 9.684 -0.4201 -1.1238 -0.1005 96PRO HG110980 5.827 5.426 9.597 -0.8509 -0.3530 0.3568 96PRO HG210981 5.834 5.255 9.664 1.3269 -0.9199 1.0940 96PRO C10982 5.843 5.648 9.831 0.6985 -0.1663 0.5995 96PRO O10983 5.942 5.706 9.885 0.2329 0.1872 -0.2496 97PHE N10984 5.781 5.699 9.726 -0.5643 -0.1603 -0.1536 97PHE HN10985 5.696 5.655 9.700 -1.1827 0.6531 0.4200 97PHE CA10986 5.825 5.821 9.657 -0.2246 0.7636 -0.2055 97PHE HA10987 5.931 5.829 9.677 -0.6655 -0.3608 3.2732 97PHE CB10988 5.796 5.814 9.508 0.0038 -0.0129 -0.3701 97PHE HB110989 5.864 5.891 9.465 2.9919 -0.5605 2.8665 97PHE HB210990 5.690 5.836 9.483 -0.7020 -0.8699 1.6548 97PHE CG10991 5.826 5.692 9.444 0.0347 0.3379 0.1021 97PHE CD110992 5.960 5.648 9.424 0.1626 -0.3774 0.0787 97PHE HD110993 6.047 5.691 9.471 1.0009 -1.4037 -0.4975 97PHE CE110994 5.982 5.526 9.359 -0.6413 0.3832 -0.3788 97PHE HE110995 6.079 5.479 9.364 -1.1092 -0.4553 2.3582 97PHE CZ10996 5.879 5.467 9.283 0.4005 0.2965 -0.9359 97PHE HZ10997 5.894 5.384 9.216 0.6102 -0.0121 -0.5114 97PHE CD210998 5.722 5.616 9.384 -0.1909 0.5184 -0.4123 97PHE HD210999 5.618 5.645 9.397 0.1039 0.4831 2.6740 97PHE CE211000 5.753 5.514 9.292 -0.0926 0.3065 0.2701 97PHE HE211001 5.676 5.474 9.228 0.7869 -0.7950 -0.1212 97PHE C11002 5.763 5.945 9.718 -0.1624 -0.4645 0.0338 97PHE O11003 5.681 5.937 9.810 -0.1281 -0.4036 -0.5791 98GLY N11004 5.799 6.062 9.669 -0.5481 -1.1449 0.0370 98GLY HN11005 5.859 6.057 9.589 -0.8860 -1.0763 -0.2195 98GLY CA11006 5.736 6.197 9.698 -0.4420 0.1480 0.0307 98GLY HA111007 5.765 6.273 9.627 1.1835 1.3396 1.8752 98GLY HA211008 5.779 6.224 9.793 -0.7646 0.2325 0.1539 98GLY C11009 5.583 6.202 9.698 0.4706 -0.0812 -0.3785 98GLY O11010 5.509 6.120 9.631 -0.4869 -0.6911 -0.1646 99THR N11011 5.536 6.296 9.786 -0.2713 0.6337 -0.5650 99THR HN11012 5.603 6.357 9.828 2.7715 -0.3928 -3.5146 99THR CA11013 5.393 6.308 9.817 -0.4640 -0.1948 0.6631 99THR HA11014 5.355 6.207 9.814 1.5537 -1.0568 1.8694 99THR CB11015 5.370 6.380 9.955 0.2090 0.0715 -0.4026 99THR HB11016 5.259 6.377 9.961 0.2423 -0.7071 -0.1303 99THR OG111017 5.423 6.512 9.960 0.3304 0.7501 -0.1135 99THR HG111018 5.350 6.572 9.944 -0.1781 0.0670 -0.4341 99THR CG211019 5.438 6.299 10.071 0.3025 -0.8119 0.1808 99THR HG2111020 5.549 6.296 10.060 0.3532 -4.2237 0.5101 99THR HG2211021 5.398 6.196 10.064 0.7645 -0.8540 -3.7659 99THR HG2311022 5.396 6.348 10.161 -1.0435 -0.6491 -0.5167 99THR C11023 5.309 6.372 9.715 0.2064 0.1623 0.4248 99THR O11024 5.209 6.323 9.666 0.2273 0.2506 -0.4750 100PHE N11025 5.352 6.490 9.667 -0.4663 -0.1291 -0.4794 100PHE HN11026 5.423 6.542 9.712 -0.4476 -1.2381 0.8348 100PHE CA11027 5.291 6.552 9.549 -0.4008 -0.0730 0.0743 100PHE HA11028 5.187 6.571 9.569 -0.1849 2.5393 -0.8188 100PHE CB11029 5.357 6.692 9.527 0.4214 0.0072 0.0445 100PHE HB111030 5.465 6.675 9.507 0.2558 1.1448 -2.1700 100PHE HB211031 5.356 6.760 9.615 1.4632 0.4118 -0.2419 100PHE CG11032 5.324 6.764 9.399 0.4443 0.0230 1.1054 100PHE CD111033 5.383 6.742 9.276 -0.7283 0.7903 0.1534 100PHE HD111034 5.471 6.681 9.268 -0.6955 0.9332 -0.6243 100PHE CE111035 5.340 6.811 9.157 -0.7216 -0.4175 -0.1857 100PHE HE111036 5.379 6.789 9.058 -0.9066 -0.2161 -0.3059 100PHE CZ11037 5.233 6.899 9.165 -0.0852 0.0183 0.1229 100PHE HZ11038 5.186 6.937 9.076 -0.6152 -2.1823 -0.5973 100PHE CD211039 5.216 6.855 9.406 0.6140 -0.2947 0.3490 100PHE HD211040 5.157 6.867 9.496 -0.4356 3.0207 -0.6540 100PHE CE211041 5.168 6.921 9.289 0.3857 -0.0780 -1.1231 100PHE HE211042 5.079 6.982 9.285 1.2790 1.3988 0.1408 100PHE C11043 5.294 6.462 9.428 -0.0913 0.2835 -0.4589 100PHE O11044 5.200 6.462 9.350 0.1242 -0.1192 0.2184 101PHE N11045 5.398 6.383 9.408 0.6710 0.2621 0.0772 101PHE HN11046 5.475 6.389 9.472 0.0752 -0.9257 0.9554 101PHE CA11047 5.405 6.289 9.297 0.2047 0.2127 0.1528 101PHE HA11048 5.389 6.343 9.205 -0.0499 -2.8172 -1.7310 101PHE CB11049 5.549 6.229 9.292 0.4300 -1.1156 0.0069 101PHE HB111050 5.570 6.186 9.392 -0.6078 -1.4271 0.1044 101PHE HB211051 5.607 6.321 9.269 1.3486 -2.0189 -1.4656 101PHE CG11052 5.579 6.130 9.179 -0.5435 0.0003 -0.5854 101PHE CD111053 5.545 6.156 9.048 -0.2688 0.1733 -0.7640 101PHE HD111054 5.493 6.246 9.019 1.5618 0.9087 -2.0028 101PHE CE111055 5.581 6.070 8.943 -0.2335 0.5751 -0.6339 101PHE HE111056 5.553 6.079 8.839 -1.7305 -0.6242 -0.3791 101PHE CZ11057 5.658 5.956 8.979 -0.3150 0.9943 0.1367 101PHE HZ11058 5.678 5.885 8.900 1.0275 1.0771 0.3829 101PHE CD211059 5.654 6.014 9.213 0.3551 0.3356 0.3030 101PHE HD211060 5.709 6.013 9.306 0.1114 0.2922 0.4454 101PHE CE211061 5.687 5.923 9.109 -0.3634 0.5960 0.2715 101PHE HE211062 5.752 5.839 9.128 0.8386 1.4752 0.1253 101PHE C11063 5.297 6.178 9.295 -0.5145 -0.3857 -0.1419 101PHE O11064 5.240 6.152 9.194 0.0563 0.3138 -0.2285 102CYS N11065 5.258 6.127 9.415 0.2464 0.5502 -0.1735 102CYS HN11066 5.290 6.166 9.501 -0.7322 -2.7969 1.8876 102CYS CA11067 5.137 6.043 9.419 0.4375 -0.1293 -0.2319 102CYS HA11068 5.150 5.968 9.343 0.1239 1.0292 -1.4627 102CYS CB11069 5.111 5.975 9.563 0.0026 0.4220 0.3212 102CYS HB111070 5.030 6.017 9.626 -2.1099 -0.5368 -1.6047 102CYS HB211071 5.208 5.983 9.616 2.4221 -0.7785 -3.4912 102CYS SG11072 5.069 5.800 9.553 -0.1429 -0.1118 0.2608 102CYS C11073 5.011 6.111 9.390 0.4444 0.1166 0.6676 102CYS O11074 4.934 6.049 9.314 0.5566 -0.1640 -0.8076 103LYS N11075 4.975 6.231 9.448 -0.1256 -0.2961 0.0551 103LYS HN11076 5.027 6.269 9.525 -0.3929 0.5768 -0.1826 103LYS CA11077 4.856 6.303 9.415 0.1920 0.2770 0.7172 103LYS HA11078 4.783 6.224 9.425 2.1531 -1.5496 1.1171 103LYS CB11079 4.825 6.423 9.505 0.7832 0.0506 0.6298 103LYS HB111080 4.805 6.384 9.608 -1.4452 -2.0112 -0.4705 103LYS HB211081 4.725 6.460 9.472 0.6930 0.2903 1.1499 103LYS CG11082 4.926 6.537 9.498 0.2749 0.5648 0.2902 103LYS HG111083 4.954 6.561 9.394 0.1835 -0.1942 0.0861 103LYS HG211084 5.014 6.481 9.536 0.4184 0.2113 -0.5412 103LYS CD11085 4.885 6.660 9.580 -0.1551 -0.6418 0.3541 103LYS HD111086 4.783 6.695 9.552 -0.1725 -1.5902 -0.8447 103LYS HD211087 4.951 6.742 9.545 0.5838 -1.6137 -0.6103 103LYS CE11088 4.900 6.647 9.733 -0.1731 -0.3875 -0.8618 103LYS HE111089 5.006 6.637 9.763 0.1248 1.5122 -1.1818 103LYS HE211090 4.847 6.554 9.765 -0.4588 0.4233 1.1425 103LYS NZ11091 4.837 6.757 9.808 -0.5493 -0.4900 0.0534 103LYS HZ111092 4.742 6.774 9.771 -0.6526 -0.1043 0.4834 103LYS HZ211093 4.887 6.844 9.783 -1.3368 0.1683 0.7086 103LYS HZ311094 4.825 6.751 9.911 -2.8388 2.1404 0.0528 103LYS C11095 4.857 6.335 9.269 -0.1728 -0.5628 -0.1547 103LYS O11096 4.760 6.318 9.196 -0.0590 0.0094 0.0045 104LEU N11097 4.976 6.382 9.214 -0.7523 0.0421 0.4778 104LEU HN11098 5.051 6.407 9.275 0.7210 -2.8082 0.0357 104LEU CA11099 4.991 6.417 9.072 -0.1838 -0.2441 0.2626 104LEU HA11100 4.918 6.488 9.037 -0.4049 -0.2118 0.7752 104LEU CB11101 5.128 6.483 9.051 -0.0540 0.5683 -0.7932 104LEU HB111102 5.212 6.443 9.111 -2.6121 0.0646 2.8131 104LEU HB211103 5.121 6.581 9.102 -3.7107 -1.6482 3.6307 104LEU CG11104 5.182 6.496 8.906 -0.4235 -0.6389 -0.4812 104LEU HG11105 5.167 6.407 8.841 1.4853 -0.3442 -1.4039 104LEU CD111106 5.117 6.626 8.843 0.0468 0.7413 -0.1964 104LEU HD1111107 5.132 6.622 8.733 -1.5794 -3.7290 -0.4864 104LEU HD1211108 5.144 6.719 8.897 1.0695 0.7269 -0.6705 104LEU HD1311109 5.005 6.628 8.846 0.0633 0.4055 1.1602 104LEU CD211110 5.329 6.510 8.905 0.1513 0.5739 -0.4343 104LEU HD2111111 5.360 6.576 8.989 -0.4398 -0.1836 0.4057 104LEU HD2211112 5.351 6.551 8.804 1.1754 1.0350 -0.0371 104LEU HD2311113 5.381 6.412 8.917 0.4757 0.6488 -1.1867 104LEU C11114 4.973 6.296 8.973 -0.5707 -0.4645 0.1862 104LEU O11115 4.916 6.306 8.866 -0.2495 0.6508 0.1235 105SER N11116 5.020 6.177 9.010 -0.5897 -0.8978 0.2828 105SER HN11117 5.086 6.176 9.085 0.9162 -1.7025 -0.9839 105SER CA11118 5.003 6.051 8.938 -0.5097 0.3310 0.0569 105SER HA11119 5.036 6.052 8.835 -1.0456 2.5192 -0.1599 105SER CB11120 5.079 5.935 9.017 0.4801 -0.2909 -0.7734 105SER HB111121 5.043 5.840 8.972 2.1829 -1.8373 0.9277 105SER HB211122 5.060 5.938 9.126 1.3198 1.0780 -0.6422 105SER OG11123 5.220 5.947 8.998 -0.1624 -0.0376 0.2013 105SER HG111124 5.237 6.027 9.049 -2.9486 0.2688 0.8005 105SER C11125 4.857 6.009 8.927 0.8575 -0.3258 -0.0423 105SER O11126 4.811 5.958 8.829 -0.4218 0.4576 0.2218 106SER N11127 4.776 6.028 9.036 0.2883 -0.3285 0.3624 106SER HN11128 4.811 6.072 9.118 -0.3414 -1.7782 1.4586 106SER CA11129 4.630 6.002 9.030 0.1097 -0.3882 -0.4130 106SER HA11130 4.615 5.899 9.003 -1.0584 -0.3128 -0.1102 106SER CB11131 4.568 6.012 9.175 0.4948 0.0883 0.2898 106SER HB111132 4.466 5.971 9.163 0.9472 -0.4971 -2.0202 106SER HB211133 4.585 6.115 9.212 0.4642 0.4901 -0.7778 106SER OG11134 4.630 5.914 9.253 -0.0762 0.4363 -0.2706 106SER HG111135 4.594 5.832 9.219 2.0708 -1.7586 2.2506 106SER C11136 4.552 6.095 8.941 -0.5358 0.8161 -0.5442 106SER O11137 4.460 6.059 8.869 -0.4106 -0.0097 0.3912 107TYR N11138 4.586 6.223 8.947 -0.0744 -0.1484 -0.4109 107TYR HN11139 4.662 6.248 9.006 1.1069 0.2461 -2.0250 107TYR CA11140 4.541 6.322 8.861 -0.3176 -0.0150 -0.3235 107TYR HA11141 4.434 6.312 8.866 -0.1513 -1.5593 3.0760 107TYR CB11142 4.600 6.466 8.899 0.3432 -0.0127 0.2702 107TYR HB111143 4.709 6.452 8.911 0.9674 0.8067 -3.3416 107TYR HB211144 4.549 6.493 8.994 -0.0931 1.2245 -0.2879 107TYR CG11145 4.581 6.577 8.807 0.2196 0.0230 0.3553 107TYR CD111146 4.453 6.629 8.771 -0.2826 -0.2142 -0.7584 107TYR HD111147 4.367 6.572 8.800 0.2501 -0.6308 0.0660 107TYR CE111148 4.433 6.746 8.696 -1.3112 0.5659 0.3886 107TYR HE111149 4.330 6.772 8.679 -1.7553 0.2660 2.3549 107TYR CZ11150 4.546 6.812 8.646 0.3750 0.3523 0.1217 107TYR OH11151 4.512 6.930 8.573 0.5996 -0.5559 0.9095 107TYR HH11152 4.421 6.957 8.589 0.4251 0.4747 -1.4361 107TYR CD211153 4.687 6.642 8.746 0.0026 0.2701 -0.1326 107TYR HD211154 4.787 6.606 8.763 -0.6605 -2.8047 -2.1201 107TYR CE211155 4.675 6.757 8.663 -0.8024 -0.0968 -0.3306 107TYR HE211156 4.759 6.814 8.625 -1.0230 -0.5811 -1.6181 107TYR C11157 4.569 6.295 8.716 -0.1537 -0.0344 -0.6067 107TYR O11158 4.478 6.297 8.631 0.5005 0.0956 0.8707 108LEU N11159 4.699 6.256 8.688 -0.2406 -0.0460 0.8679 108LEU HN11160 4.773 6.258 8.755 0.2684 2.1151 0.2963 108LEU CA11161 4.746 6.235 8.556 0.3004 -0.1765 1.1919 108LEU HA11162 4.726 6.328 8.505 -2.7940 -0.0430 2.4608 108LEU CB11163 4.899 6.208 8.553 -0.4775 0.2140 0.6019 108LEU HB111164 4.913 6.112 8.608 1.0492 0.1287 0.1005 108LEU HB211165 4.948 6.294 8.604 -0.5600 -0.1167 1.2451 108LEU CG11166 4.956 6.199 8.408 -0.1677 0.0077 -0.3667 108LEU HG11167 4.894 6.125 8.354 0.4081 -1.5719 1.0350 108LEU CD111168 4.928 6.330 8.329 0.3349 0.4503 0.1138 108LEU HD1111169 4.991 6.326 8.237 -0.6731 2.6673 -0.7342 108LEU HD1211170 4.942 6.422 8.389 1.1949 0.2668 0.2197 108LEU HD1311171 4.828 6.327 8.282 0.5522 3.3572 -0.6857 108LEU CD211172 5.107 6.152 8.405 0.2120 0.4973 0.2865 108LEU HD2111173 5.174 6.217 8.466 0.8016 0.0202 0.1554 108LEU HD2211174 5.158 6.151 8.307 -0.0401 0.5695 0.1540 108LEU HD2311175 5.109 6.049 8.448 2.1904 0.2551 -0.2907 108LEU C11176 4.675 6.139 8.472 0.3739 -0.0661 -0.1238 108LEU O11177 4.629 6.157 8.362 -0.5106 -0.4840 -0.3829 109ILE N11178 4.654 6.023 8.541 0.3914 0.0374 -0.8239 109ILE HN11179 4.682 6.014 8.636 -1.7795 -0.9945 -0.2268 109ILE CA11180 4.579 5.903 8.494 -1.0654 0.2656 -0.3826 109ILE HA11181 4.629 5.880 8.400 1.3187 -0.0397 0.8860 109ILE CB11182 4.579 5.775 8.569 0.3498 0.0051 -0.7571 109ILE HB11183 4.515 5.697 8.523 -0.0687 0.3829 -0.8278 109ILE CG211184 4.717 5.717 8.572 -0.1443 0.0623 -0.6094 109ILE HG2111185 4.791 5.783 8.622 -1.1569 1.3260 -0.7108 109ILE HG2211186 4.741 5.693 8.466 -0.3128 -0.9699 -0.4274 109ILE HG2311187 4.727 5.613 8.611 2.6510 0.7306 0.7118 109ILE CG111188 4.517 5.788 8.712 -0.5223 0.2703 -0.0755 109ILE HG1111189 4.414 5.828 8.701 -1.5981 -2.6588 -2.2942 109ILE HG1211190 4.580 5.854 8.774 0.7785 0.0983 -1.1519 109ILE CD11191 4.516 5.651 8.781 0.6487 0.2546 -0.2848 109ILE HD111192 4.615 5.616 8.819 0.0674 0.3466 1.3926 109ILE HD211193 4.466 5.580 8.712 0.5371 0.6083 -0.5748 109ILE HD311194 4.463 5.656 8.878 2.3852 -0.8349 0.7663 109ILE C11195 4.440 5.942 8.460 0.2832 -0.1702 -0.0372 109ILE O11196 4.381 5.906 8.361 0.3272 0.3016 -0.2492 110PHE N11197 4.375 6.028 8.542 -0.1522 -0.3862 -0.9635 110PHE HN11198 4.419 6.045 8.630 1.4668 -0.9211 -1.6268 110PHE CA11199 4.246 6.080 8.518 -0.0700 -0.2954 0.2544 110PHE HA11200 4.185 5.991 8.506 -0.0184 -0.3375 0.2999 110PHE CB11201 4.193 6.152 8.647 0.4816 -0.4337 0.5147 110PHE HB111202 4.222 6.259 8.645 1.9246 -0.7806 -2.7787 110PHE HB211203 4.228 6.105 8.742 2.7187 0.2207 0.0653 110PHE CG11204 4.035 6.156 8.653 0.1039 0.6131 0.3704 110PHE CD111205 3.956 6.053 8.593 -0.0819 -0.4117 -0.0838 110PHE HD111206 3.996 5.974 8.533 1.4230 0.8616 -0.8312 110PHE CE111207 3.820 6.053 8.614 -0.8101 -0.4140 -0.3158 110PHE HE111208 3.759 5.977 8.567 1.2234 -1.5515 -1.2335 110PHE CZ11209 3.763 6.158 8.687 -0.0509 0.0350 -0.4735 110PHE HZ11210 3.657 6.151 8.710 0.1166 -0.5586 0.1597 110PHE CD211211 3.982 6.245 8.743 0.2100 -0.6702 0.1078 110PHE HD211212 4.043 6.311 8.804 -1.8077 1.4413 -0.0521 110PHE CE211213 3.841 6.260 8.744 -0.5153 -1.0531 -0.0873 110PHE HE211214 3.787 6.332 8.804 -0.6733 -0.5708 -0.7974 110PHE C11215 4.232 6.166 8.395 0.1762 -0.2802 0.3291 110PHE O11216 4.143 6.144 8.314 0.1034 -0.5513 -0.0840 111VAL N11217 4.323 6.266 8.371 -0.1689 0.1252 -0.4527 111VAL HN11218 4.392 6.280 8.442 -1.8157 0.8174 1.1006 111VAL CA11219 4.342 6.328 8.244 0.2209 0.1975 -0.3161 111VAL HA11220 4.247 6.369 8.214 -0.4963 -1.3377 -0.2614 111VAL CB11221 4.453 6.435 8.259 -0.5040 0.6722 -0.5775 111VAL HB11222 4.552 6.393 8.287 -0.7596 1.0270 0.9509 111VAL CG111223 4.471 6.494 8.121 -0.0865 -0.5846 0.6903 111VAL HG1111224 4.373 6.525 8.077 1.0957 -0.1945 -1.8558 111VAL HG1211225 4.512 6.417 8.052 -0.8671 -0.2813 -0.1430 111VAL HG1311226 4.542 6.579 8.125 -0.6476 -0.1455 3.9637 111VAL CG211227 4.405 6.534 8.366 -0.0453 -0.2449 -0.5231 111VAL HG2111228 4.465 6.626 8.381 0.9919 -0.7521 -1.4256 111VAL HG2211229 4.422 6.492 8.468 2.9767 0.1652 -0.7667 111VAL HG2311230 4.299 6.549 8.337 0.1836 -0.4726 -1.5225 111VAL C11231 4.371 6.230 8.128 -0.1799 0.2337 -0.1968 111VAL O11232 4.306 6.242 8.026 -0.1144 0.3110 0.2471 112ASN N11233 4.455 6.122 8.145 0.7419 -0.1249 0.5400 112ASN HN11234 4.503 6.114 8.232 0.1079 -0.8755 0.8361 112ASN CA11235 4.465 6.014 8.050 -0.7692 -0.2922 0.7007 112ASN HA11236 4.487 6.051 7.951 -1.2205 0.0736 0.7361 112ASN CB11237 4.585 5.919 8.067 0.2376 -0.2230 0.2502 112ASN HB111238 4.591 5.869 7.968 1.2491 -0.6924 0.5422 112ASN HB211239 4.558 5.844 8.144 0.8193 -0.1624 0.5186 112ASN CG11240 4.723 5.983 8.108 0.1638 -0.0144 -0.6883 112ASN OD111241 4.806 5.909 8.164 -0.0393 0.0922 0.1540 112ASN ND211242 4.757 6.104 8.065 0.1570 0.1110 -0.3023 112ASN HD2111243 4.848 6.133 8.094 -0.7923 1.4161 1.6203 112ASN HD2211244 4.713 6.148 7.986 0.3976 -0.3252 -0.6834 112ASN C11245 4.331 5.937 8.017 -0.3746 -0.1245 0.0958 112ASN O11246 4.305 5.915 7.899 0.8506 -0.1734 0.0905 113MET N11247 4.254 5.912 8.123 0.2869 -0.0077 -0.3625 113MET HN11248 4.294 5.937 8.211 -0.8155 -2.5521 0.9672 113MET CA11249 4.124 5.861 8.110 0.6599 -0.0577 0.0232 113MET HA11250 4.136 5.770 8.053 -3.9658 0.0494 -1.5572 113MET CB11251 4.051 5.829 8.242 0.5858 0.4903 0.3841 113MET HB111252 3.941 5.818 8.230 0.4667 0.8425 1.1005 113MET HB211253 4.062 5.917 8.309 1.1432 -1.9440 3.7576 113MET CG11254 4.111 5.706 8.312 0.5672 -0.4527 0.3836 113MET HG111255 4.220 5.722 8.295 0.5069 -1.2573 -0.9537 113MET HG211256 4.087 5.609 8.263 -1.6445 -0.8960 2.1902 113MET SD11257 4.071 5.704 8.488 -0.6518 -0.3062 -0.4096 113MET CE11258 3.895 5.699 8.469 -0.1268 -0.1306 0.4167 113MET HE111259 3.866 5.630 8.387 1.1172 -1.7178 1.2699 113MET HE211260 3.860 5.799 8.436 1.3439 0.0735 -0.5811 113MET HE311261 3.839 5.670 8.561 -2.6167 2.4905 -0.1303 113MET C11262 4.030 5.947 8.028 0.0244 0.2524 0.3147 113MET O11263 3.949 5.897 7.948 -0.4459 0.1517 -0.5225 114TYR N11264 4.035 6.080 8.047 -0.5862 -0.1269 -0.5380 114TYR HN11265 4.105 6.104 8.113 -0.0637 1.4807 -1.6311 114TYR CA11266 3.953 6.174 7.971 0.1650 0.2557 -0.1951 114TYR HA11267 3.855 6.131 7.963 -0.7401 2.0119 0.9498 114TYR CB11268 3.932 6.309 8.050 0.0954 -0.0371 -0.1020 114TYR HB111269 3.878 6.378 7.983 0.9946 1.4368 0.6278 114TYR HB211270 4.027 6.350 8.090 -1.1970 3.2317 -0.0593 114TYR CG11271 3.840 6.295 8.175 -0.4661 -0.7628 -0.1238 114TYR CD111272 3.885 6.343 8.292 0.1875 0.4903 -0.3135 114TYR HD111273 3.992 6.344 8.305 0.1662 -2.0469 0.6114 114TYR CE111274 3.798 6.373 8.401 1.0929 0.2606 0.0135 114TYR HE111275 3.840 6.411 8.493 0.5524 0.3328 0.2313 114TYR CZ11276 3.653 6.359 8.383 0.1042 -0.9864 -0.4262 114TYR OH11277 3.567 6.386 8.494 0.4185 0.4579 -0.6499 114TYR HH11278 3.596 6.465 8.540 -0.4023 0.5609 -0.2906 114TYR CD211279 3.699 6.284 8.156 0.1422 -0.1631 -0.0328 114TYR HD211280 3.668 6.246 8.060 -0.0376 0.4373 -0.2175 114TYR CE211281 3.609 6.308 8.264 -0.3080 0.0355 0.2523 114TYR HE211282 3.502 6.307 8.246 -0.6826 -0.0111 2.2738 114TYR C11283 4.003 6.208 7.828 0.4390 0.5335 0.1766 114TYR O11284 3.917 6.199 7.739 0.3363 0.4599 -0.0145 115ALA N11285 4.131 6.240 7.811 -0.1107 0.2622 -0.1208 115ALA HN11286 4.192 6.233 7.890 -0.5615 1.2243 0.3341 115ALA CA11287 4.200 6.275 7.686 -0.0514 0.2591 -0.5238 115ALA HA11288 4.144 6.362 7.653 -1.1195 1.5924 4.1150 115ALA CB11289 4.351 6.307 7.728 -0.8258 -0.2203 0.1350 115ALA HB111290 4.334 6.380 7.810 -2.0700 -1.0739 0.6517 115ALA HB211291 4.416 6.331 7.641 -0.2418 -0.2672 0.5551 115ALA HB311292 4.403 6.221 7.774 -1.9665 1.1395 4.4527 115ALA C11293 4.199 6.159 7.591 -0.7142 0.1279 0.9791 115ALA O11294 4.179 6.183 7.464 -0.4318 -0.5793 -0.5265 116SER N11295 4.229 6.034 7.637 0.1734 -0.4480 -0.6256 116SER HN11296 4.257 6.024 7.732 2.8273 1.4839 -1.1045 116SER CA11297 4.218 5.921 7.549 0.7995 -0.3641 -0.0850 116SER HA11298 4.288 5.934 7.468 -1.0282 0.6339 -1.5993 116SER CB11299 4.254 5.790 7.613 0.8699 0.5269 0.0678 116SER HB111300 4.354 5.803 7.658 0.6407 -1.6169 1.2868 116SER HB211301 4.252 5.712 7.534 0.9549 2.3074 -1.7884 116SER OG11302 4.172 5.754 7.725 -0.6286 0.2251 -0.3868 116SER HG111303 4.198 5.809 7.799 -2.3800 -0.4345 0.7785 116SER C11304 4.076 5.903 7.481 0.2667 0.1437 -0.4857 116SER O11305 4.069 5.893 7.357 0.0948 0.3939 -0.7773 117VAL N11306 3.964 5.898 7.558 -0.8169 -0.2717 0.6105 117VAL HN11307 3.967 5.876 7.655 -1.2524 -0.8013 0.5095 117VAL CA11308 3.837 5.893 7.496 -0.3655 0.1647 0.4028 117VAL HA11309 3.847 5.814 7.424 -2.1631 0.1626 0.1001 117VAL CB11310 3.736 5.830 7.596 -0.4571 0.3429 -0.3758 117VAL HB11311 3.631 5.831 7.558 -0.0504 1.1968 -1.5276 117VAL CG111312 3.782 5.693 7.644 0.1421 0.6713 0.2688 117VAL HG1111313 3.777 5.626 7.555 -2.4115 1.6736 -0.4117 117VAL HG1211314 3.723 5.656 7.730 0.5160 1.0743 0.7048 117VAL HG1311315 3.888 5.705 7.676 0.3235 0.8070 -0.3596 117VAL CG211316 3.712 5.923 7.722 0.4851 -0.3542 1.1274 117VAL HG2111317 3.643 5.879 7.798 -0.8453 1.8160 1.2519 117VAL HG2211318 3.658 6.006 7.673 -0.8346 -2.4027 -1.0696 117VAL HG2311319 3.805 5.957 7.774 1.5355 -0.9295 -0.3125 117VAL C11320 3.783 6.011 7.421 0.0784 -0.2856 -0.3879 117VAL O11321 3.709 5.992 7.322 -0.2088 0.1056 -0.1668 118PHE N11322 3.825 6.129 7.449 -0.1596 -0.8814 -0.6473 118PHE HN11323 3.875 6.132 7.535 -1.0556 1.7799 -0.1091 118PHE CA11324 3.808 6.250 7.370 0.2251 -0.2884 0.4558 118PHE HA11325 3.704 6.266 7.345 0.3157 0.0449 0.2779 118PHE CB11326 3.838 6.379 7.454 -0.1769 -0.5494 -0.3950 118PHE HB111327 3.842 6.470 7.391 0.4473 0.3936 0.9479 118PHE HB211328 3.938 6.362 7.499 -0.0732 0.2416 -0.3148 118PHE CG11329 3.756 6.427 7.560 -0.2687 -0.1951 -0.9644 118PHE CD111330 3.628 6.378 7.579 0.3992 -0.3794 0.1701 118PHE HD111331 3.587 6.309 7.507 -2.2225 0.2213 0.9820 118PHE CE111332 3.549 6.429 7.685 0.3744 0.0715 -0.0612 118PHE HE111333 3.450 6.385 7.685 -0.2206 1.1809 -2.9653 118PHE CZ11334 3.601 6.510 7.785 0.1238 0.2896 -0.3792 118PHE HZ11335 3.538 6.541 7.868 1.2352 0.7219 0.3325 118PHE CD211336 3.809 6.517 7.655 0.6054 -0.6069 -0.1135 118PHE HD211337 3.909 6.554 7.639 0.0218 0.9233 -0.4332 118PHE CE211338 3.733 6.544 7.773 1.0362 0.4438 0.2003 118PHE HE211339 3.770 6.598 7.858 2.0529 0.0370 0.0352 118PHE C11340 3.879 6.254 7.239 0.1223 0.4993 0.7577 118PHE O11341 3.823 6.287 7.136 -0.0581 0.0333 0.2997 119CYS N11342 4.014 6.212 7.237 0.8339 -0.2396 -0.0715 119CYS HN11343 4.061 6.187 7.322 -0.5455 0.2518 0.8670 119CYS CA11344 4.077 6.184 7.112 0.0302 -0.2617 0.0249 119CYS HA11345 4.076 6.273 7.050 0.5909 -1.2700 -1.5056 119CYS CB11346 4.227 6.144 7.139 -1.0754 -0.5428 0.3493 119CYS HB111347 4.279 6.123 7.044 1.5072 0.9832 1.2980 119CYS HB211348 4.250 6.051 7.196 0.8319 0.2748 1.0222 119CYS SG11349 4.323 6.285 7.218 0.1236 0.0953 0.0423 119CYS HG111350 4.278 6.275 7.342 -1.4571 -1.2256 -0.5967 119CYS C11351 4.019 6.084 7.016 -0.3874 -1.3725 -0.0143 119CYS O11352 4.000 6.105 6.899 0.7048 0.1414 0.2194 120LEU N11353 3.971 5.970 7.075 0.2283 0.1087 -0.2049 120LEU HN11354 4.008 5.939 7.163 -1.7867 -2.3891 -0.1011 120LEU CA11355 3.886 5.870 7.004 -1.2337 -0.0019 0.2220 120LEU HA11356 3.947 5.848 6.918 0.4418 -0.1501 1.4110 120LEU CB11357 3.867 5.743 7.086 0.2583 -0.2932 1.0032 120LEU HB111358 3.831 5.771 7.187 0.8365 0.3779 1.0296 120LEU HB211359 3.968 5.697 7.093 0.3122 -0.5496 -0.9429 120LEU CG11360 3.762 5.638 7.039 0.7892 0.9216 -0.0376 120LEU HG11361 3.661 5.684 7.047 -0.6482 -2.2229 1.9212 120LEU CD111362 3.792 5.577 6.899 0.4532 -0.6230 0.4203 120LEU HD1111363 3.792 5.660 6.825 -0.4051 -0.4785 0.5701 120LEU HD1211364 3.714 5.500 6.881 -1.2380 1.2850 -0.7664 120LEU HD1311365 3.888 5.520 6.898 1.0753 0.2853 -2.6216 120LEU CD211366 3.755 5.516 7.126 -0.1234 0.2401 0.3113 120LEU HD2111367 3.726 5.541 7.230 1.9372 -1.9301 1.4920 120LEU HD2211368 3.855 5.469 7.136 -1.0652 -1.4225 2.9365 120LEU HD2311369 3.677 5.447 7.086 1.4802 -1.1440 -0.5277 120LEU C11370 3.751 5.924 6.958 -0.3296 -1.1730 0.3028 120LEU O11371 3.714 5.900 6.840 -0.4290 -0.5634 -0.2638 121THR N11372 3.690 6.000 7.042 -0.5203 0.8980 -0.2745 121THR HN11373 3.731 5.999 7.133 0.9114 -0.6995 -0.8814 121THR CA11374 3.568 6.073 7.013 0.2188 0.1257 0.3875 121THR HA11375 3.503 5.991 6.987 1.8465 -1.1939 0.3261 121THR CB11376 3.510 6.151 7.127 -0.0287 0.1617 0.3548 121THR HB11377 3.583 6.229 7.157 1.3916 -1.7187 2.1007 121THR OG111378 3.479 6.072 7.243 -0.6688 -0.1540 -0.3892 121THR HG111379 3.564 6.043 7.278 -1.2786 -0.5876 0.7542 121THR CG211380 3.383 6.228 7.085 0.0121 0.2554 0.3345 121THR HG2111381 3.320 6.161 7.022 0.4080 -1.7583 1.9821 121THR HG2211382 3.403 6.315 7.018 -1.1327 0.0727 -0.2880 121THR HG2311383 3.323 6.269 7.169 -0.5829 -0.0187 0.0472 121THR C11384 3.588 6.162 6.887 -0.4812 -0.4434 0.0062 121THR O11385 3.515 6.164 6.785 -0.1491 -0.1103 0.5251 122GLY N11386 3.704 6.230 6.887 -0.1048 0.4389 0.2189 122GLY HN11387 3.756 6.226 6.972 0.7044 1.4068 -0.2129 122GLY CA11388 3.767 6.304 6.776 0.2294 0.2067 0.1165 122GLY HA111389 3.860 6.330 6.825 0.9015 -1.7638 -0.0474 122GLY HA211390 3.704 6.388 6.752 0.7204 1.1427 1.8535 122GLY C11391 3.796 6.227 6.647 0.0981 0.1037 -0.4673 122GLY O11392 3.753 6.273 6.540 -0.1495 -0.6489 -0.2592 123LEU N11393 3.862 6.110 6.653 0.0125 0.0865 0.0690 123LEU HN11394 3.893 6.094 6.746 1.0096 1.9688 0.0979 123LEU CA11395 3.892 6.018 6.546 0.7853 -0.4831 0.4356 123LEU HA11396 3.949 6.063 6.466 0.1368 -1.7922 -0.8190 123LEU CB11397 3.959 5.886 6.594 0.0898 0.2397 0.4604 123LEU HB111398 3.917 5.863 6.695 -1.5897 1.2115 0.0239 123LEU HB211399 4.066 5.894 6.623 -0.1184 0.2848 1.2361 123LEU CG11400 3.973 5.766 6.491 -0.1488 0.3289 -0.0730 123LEU HG11401 3.875 5.741 6.445 -0.5824 -0.5327 1.2598 123LEU CD111402 4.062 5.799 6.366 -0.2951 0.3497 -0.5878 123LEU HD1111403 4.043 5.902 6.328 -2.5585 0.6406 1.1370 123LEU HD1211404 4.036 5.729 6.283 -2.5574 1.0449 -0.5424 123LEU HD1311405 4.169 5.803 6.392 0.0429 0.0215 -1.8767 123LEU CD211406 4.020 5.634 6.558 0.3693 -0.2284 0.0106 123LEU HD2111407 4.027 5.551 6.485 -0.0701 -0.6999 0.4888 123LEU HD2211408 3.941 5.605 6.632 -1.6803 1.6691 -1.2933 123LEU HD2311409 4.118 5.646 6.609 0.4523 0.2068 -0.2427 123LEU C11410 3.761 5.979 6.475 -0.2751 -0.0480 -0.5927 123LEU O11411 3.755 6.004 6.354 -0.0167 0.0660 -0.5623 124SER N11412 3.661 5.934 6.553 0.8683 0.1966 -0.4940 124SER HN11413 3.676 5.922 6.651 -3.0581 -0.1449 0.2102 124SER CA11414 3.522 5.912 6.531 -0.4095 0.2162 -0.0193 124SER HA11415 3.512 5.823 6.470 -0.1486 0.1110 0.0917 124SER CB11416 3.436 5.879 6.656 0.8414 -0.4497 -0.4420 124SER HB111417 3.336 5.852 6.616 0.6003 -2.5911 1.4038 124SER HB211418 3.407 5.964 6.722 4.1181 0.1977 0.3657 124SER OG11419 3.482 5.772 6.733 0.1024 -0.0916 -0.2619 124SER HG111420 3.571 5.794 6.763 0.2394 -0.6172 -0.2673 124SER C11421 3.457 6.021 6.451 -0.2378 -0.5858 -0.0291 124SER O11422 3.385 5.991 6.352 0.0269 0.3648 0.3899 125PHE N11423 3.478 6.150 6.491 0.1481 0.3426 -0.0958 125PHE HN11424 3.529 6.171 6.573 -1.0941 1.3207 0.4523 125PHE CA11425 3.422 6.279 6.444 -0.3912 0.6159 -0.2075 125PHE HA11426 3.317 6.266 6.422 -0.4232 1.6896 -0.7668 125PHE CB11427 3.439 6.394 6.540 -0.4390 -0.0779 -0.3136 125PHE HB111428 3.550 6.405 6.544 -0.3832 -0.7331 0.0623 125PHE HB211429 3.411 6.375 6.646 -0.0800 0.3708 -0.1336 125PHE CG11430 3.379 6.530 6.503 0.2329 0.9386 -0.2294 125PHE CD111431 3.465 6.629 6.458 -0.1863 -0.2374 0.0318 125PHE HD111432 3.571 6.617 6.444 -0.3813 -1.4081 -0.5737 125PHE CE111433 3.409 6.756 6.437 -0.4077 0.1179 0.3774 125PHE HE111434 3.471 6.831 6.391 0.9537 -1.2361 -0.1010 125PHE CZ11435 3.273 6.783 6.469 -0.5781 -0.4813 0.3452 125PHE HZ11436 3.229 6.876 6.436 1.9419 1.4098 1.9778 125PHE CD211437 3.241 6.547 6.519 0.5406 0.5052 -0.8775 125PHE HD211438 3.186 6.458 6.546 -3.2206 2.7607 -0.3098 125PHE CE211439 3.184 6.674 6.501 -0.3777 -0.5409 -0.5164 125PHE HE211440 3.081 6.696 6.523 0.4245 0.7936 2.3997 125PHE C11441 3.487 6.314 6.311 -0.7825 0.1693 0.2215 125PHE O11442 3.420 6.365 6.220 0.0905 -0.6023 -1.3906 126ASP N11443 3.616 6.287 6.294 -0.5855 0.5562 0.1019 126ASP HN11444 3.672 6.244 6.364 0.5256 0.8930 -0.5587 126ASP CA11445 3.687 6.311 6.173 0.2670 -0.3501 -0.7513 126ASP HA11446 3.654 6.407 6.138 2.4327 -0.1756 -2.5279 126ASP CB11447 3.842 6.309 6.191 0.1644 -0.0114 0.6132 126ASP HB111448 3.882 6.207 6.213 0.8532 0.0291 -0.4064 126ASP HB211449 3.868 6.363 6.285 0.1986 0.6542 0.2243 126ASP CG11450 3.916 6.379 6.080 -0.4747 -0.0009 0.2532 126ASP OD111451 3.870 6.416 5.974 -0.0668 0.6075 0.2159 126ASP OD211452 4.035 6.415 6.130 -0.0827 -0.0550 -0.4784 126ASP HD211453 4.062 6.492 6.078 -0.1026 0.8485 0.7884 126ASP C11454 3.641 6.214 6.062 0.5001 -0.5237 0.3351 126ASP O11455 3.609 6.250 5.947 0.2955 -0.3807 0.8619 127ARG N11456 3.611 6.090 6.109 -0.4534 0.0474 1.0716 127ARG HN11457 3.644 6.059 6.197 -0.0282 -0.2014 0.8265 127ARG CA11458 3.543 5.988 6.027 -0.0076 -0.5100 0.9779 127ARG HA11459 3.593 5.988 5.932 -0.4385 -0.4610 0.7480 127ARG CB11460 3.544 5.837 6.072 -0.6362 0.1318 0.2730 127ARG HB111461 3.497 5.783 5.987 0.2972 0.3144 -0.3823 127ARG HB211462 3.474 5.829 6.157 0.2279 -0.5533 0.9384 127ARG CG11463 3.672 5.771 6.106 -0.1934 -0.0338 -0.1739 127ARG HG111464 3.666 5.661 6.090 3.0574 -0.4818 0.7987 127ARG HG211465 3.693 5.774 6.215 -2.5287 2.2438 0.3007 127ARG CD11466 3.788 5.829 6.023 0.4755 -0.2552 -0.3322 127ARG HD111467 3.825 5.927 6.061 1.9458 -0.3795 -1.3106 127ARG HD211468 3.756 5.843 5.917 -0.8331 0.5497 0.1539 127ARG NE11469 3.911 5.739 6.023 0.3377 0.7003 -0.1092 127ARG HE11470 3.904 5.659 6.081 -2.2845 0.3722 -0.7712 127ARG CZ11471 4.007 5.743 5.931 -0.4030 0.3306 0.2100 127ARG NH111472 4.030 5.837 5.846 0.1481 0.4557 0.4196 127ARG HH1111473 4.108 5.828 5.784 -2.3764 -2.6346 -2.7046 127ARG HH1211474 3.988 5.926 5.867 -0.4488 -0.3964 3.2195 127ARG NH211475 4.107 5.655 5.950 -0.2744 -0.7422 0.2541 127ARG HH2111476 4.099 5.585 6.022 -0.7396 -1.5486 -0.5653 127ARG HH2211477 4.188 5.660 5.892 1.1376 -1.1101 2.0878 127ARG C11478 3.397 6.031 5.994 0.1193 0.0899 -0.5728 127ARG O11479 3.345 6.018 5.881 -0.1525 0.0909 0.0635 128TYR N11480 3.321 6.100 6.093 -0.2538 0.6612 -0.4379 128TYR HN11481 3.357 6.098 6.186 0.8385 1.1893 -0.8406 128TYR CA11482 3.191 6.170 6.066 -0.1301 -0.1511 -0.2958 128TYR HA11483 3.126 6.093 6.027 1.8191 -2.1032 0.0762 128TYR CB11484 3.113 6.214 6.193 -0.0154 -0.2387 -0.7575 128TYR HB111485 3.175 6.229 6.283 0.5875 -2.9074 -0.6330 128TYR HB211486 3.049 6.130 6.229 1.6989 -0.4896 2.0182 128TYR CG11487 3.021 6.330 6.171 -0.4850 1.2298 -0.1623 128TYR CD111488 3.063 6.461 6.169 -0.3032 0.1584 -0.5347 128TYR HD111489 3.163 6.486 6.200 -1.2060 -1.2059 4.1845 128TYR CE111490 2.971 6.562 6.140 -1.2092 0.0098 0.3683 128TYR HE111491 3.007 6.663 6.148 -1.4228 0.1994 -0.8000 128TYR CZ11492 2.843 6.530 6.099 0.3182 0.2911 -0.3379 128TYR OH11493 2.753 6.631 6.075 0.4041 0.7145 0.0152 128TYR HH11494 2.798 6.715 6.064 -2.2898 2.1169 -1.4730 128TYR CD211495 2.889 6.298 6.146 -0.3301 0.6824 0.1263 128TYR HD211496 2.855 6.196 6.152 -0.2713 0.5019 -1.8916 128TYR CE211497 2.798 6.396 6.108 -0.2250 0.1464 -0.2910 128TYR HE211498 2.695 6.366 6.094 -0.1836 0.8267 -2.3240 128TYR C11499 3.199 6.276 5.956 0.7138 0.3653 -0.7626 128TYR O11500 3.129 6.263 5.858 0.0060 -0.4391 0.0095 129LEU N11501 3.298 6.365 5.961 0.2827 -0.6157 0.3925 129LEU HN11502 3.350 6.377 6.045 -1.1624 0.1559 1.2167 129LEU CA11503 3.326 6.466 5.863 0.4157 -0.0609 0.0676 129LEU HA11504 3.227 6.505 5.844 -0.1955 -1.3304 0.4834 129LEU CB11505 3.432 6.561 5.912 -0.8237 -0.5813 0.0674 129LEU HB111506 3.448 6.642 5.837 1.2099 -0.9153 0.0789 129LEU HB211507 3.530 6.511 5.926 -0.4860 0.4275 1.5281 129LEU CG11508 3.401 6.648 6.037 -0.3753 0.7110 -0.4571 129LEU HG11509 3.367 6.575 6.113 0.0594 -0.0523 -0.9788 129LEU CD111510 3.527 6.718 6.098 0.3087 0.3734 0.4190 129LEU HD1111511 3.564 6.800 6.033 0.8628 0.1631 0.4645 129LEU HD1211512 3.601 6.638 6.117 -0.4855 -0.0973 1.6376 129LEU HD1311513 3.509 6.763 6.198 0.3160 0.2683 0.4684 129LEU CD211514 3.281 6.747 6.019 -0.2117 -0.6416 0.2035 129LEU HD2111515 3.194 6.694 5.975 -0.4071 1.0878 -1.6452 129LEU HD2211516 3.320 6.821 5.947 -0.0127 0.3432 1.2790 129LEU HD2311517 3.258 6.794 6.117 0.7654 -2.0700 1.1555 129LEU C11518 3.356 6.406 5.731 -0.0567 0.2129 0.1363 129LEU O11519 3.301 6.437 5.627 0.7514 -0.3086 -0.7407 130ALA N11520 3.447 6.308 5.720 0.2909 -0.3918 0.2882 130ALA HN11521 3.494 6.273 5.800 2.6378 3.2156 0.7423 130ALA CA11522 3.490 6.241 5.600 -0.1467 -0.3327 -0.5478 130ALA HA11523 3.530 6.317 5.534 0.7886 -0.6894 -0.4039 130ALA CB11524 3.607 6.141 5.623 -0.0652 0.5816 0.0978 130ALA HB111525 3.625 6.076 5.534 -1.4751 -0.0540 0.2536 130ALA HB211526 3.610 6.084 5.718 0.6604 2.1302 1.0464 130ALA HB311527 3.693 6.211 5.622 0.1810 0.2835 0.6041 130ALA C11528 3.384 6.160 5.532 0.0920 0.0534 0.4144 130ALA O11529 3.376 6.156 5.407 -0.0756 0.0529 0.2898 131ILE N11530 3.297 6.088 5.605 -0.0636 -1.0999 -0.3797 131ILE HN11531 3.306 6.094 5.704 2.3460 0.0813 -0.5890 131ILE CA11532 3.195 5.999 5.545 -0.1665 -0.2535 -0.1298 131ILE HA11533 3.240 5.972 5.451 1.3528 1.0138 0.1881 131ILE CB11534 3.179 5.874 5.630 -0.0604 0.3483 -0.0899 131ILE HB11535 3.137 5.902 5.730 -4.4194 0.7966 -1.8268 131ILE CG211536 3.069 5.788 5.565 -0.0012 0.9432 0.5862 131ILE HG2111537 2.974 5.845 5.556 -0.0691 0.6817 -0.4861 131ILE HG2211538 3.040 5.702 5.629 -0.4925 1.3098 0.8620 131ILE HG2311539 3.090 5.756 5.461 -0.1559 2.6718 -0.0128 131ILE CG111540 3.311 5.793 5.649 0.1973 -0.5148 -0.2230 131ILE HG1111541 3.293 5.688 5.679 -1.7283 -0.1381 0.1317 131ILE HG1211542 3.367 5.839 5.734 2.5955 1.1811 -2.5468 131ILE CD11543 3.399 5.775 5.524 -0.3109 0.0635 -0.2905 131ILE HD111544 3.420 5.862 5.458 0.5411 -0.0998 -0.2462 131ILE HD211545 3.359 5.699 5.453 -0.1996 0.1650 -0.4634 131ILE HD311546 3.493 5.730 5.563 -1.3561 -0.8811 1.2216 131ILE C11547 3.058 6.071 5.525 1.0506 0.5144 -0.2141 131ILE O11548 3.000 6.054 5.414 0.1346 0.5017 -0.3538 132VAL N11549 3.006 6.145 5.621 -0.3959 -0.0240 0.0357 132VAL HN11550 3.065 6.174 5.695 -0.0094 -1.3956 0.2999 132VAL CA11551 2.870 6.186 5.628 0.8659 0.3190 -0.5245 132VAL HA11552 2.813 6.110 5.578 -1.3350 1.4017 0.2157 132VAL CB11553 2.817 6.208 5.774 -0.9330 -0.2044 0.0510 132VAL HB11554 2.883 6.284 5.823 -2.1972 0.8053 0.2581 132VAL CG111555 2.677 6.248 5.785 -0.2097 0.7110 0.8584 132VAL HG1111556 2.668 6.356 5.762 2.5374 0.6951 -0.6808 132VAL HG1211557 2.641 6.232 5.888 -0.4106 1.2553 0.8776 132VAL HG1311558 2.613 6.184 5.720 1.9724 -3.0307 2.0988 132VAL CG211559 2.840 6.073 5.852 0.0697 -0.0674 -0.2384 132VAL HG2111560 2.816 6.085 5.960 1.3774 -2.1759 0.3398 132VAL HG2211561 2.947 6.046 5.861 -0.7210 -3.1991 1.1548 132VAL HG2311562 2.789 5.983 5.811 0.0669 -0.1791 0.0082 132VAL C11563 2.859 6.319 5.555 0.2646 0.8249 -0.7787 132VAL O11564 2.762 6.349 5.490 0.1077 0.4625 0.4070 133ARG N11565 2.971 6.394 5.562 0.5856 -0.4474 0.8001 133ARG HN11566 3.053 6.365 5.611 1.7104 -0.3310 -0.9002 133ARG CA11567 2.983 6.532 5.517 -0.2031 0.4171 0.0890 133ARG HA11568 2.892 6.552 5.463 0.7226 -1.1737 -2.2135 133ARG CB11569 3.015 6.618 5.647 0.9288 0.5393 0.4933 133ARG HB111570 2.999 6.727 5.628 3.9633 1.0642 0.4927 133ARG HB211571 3.118 6.617 5.689 0.6273 -1.2781 1.2906 133ARG CG11572 2.929 6.590 5.767 -0.3021 0.4454 0.1972 133ARG HG111573 2.965 6.662 5.844 1.0195 -0.9188 0.8854 133ARG HG211574 2.938 6.489 5.812 1.9721 0.4765 -0.1181 133ARG CD11575 2.776 6.614 5.744 1.1047 -0.0051 -0.0557 133ARG HD111576 2.707 6.596 5.829 -1.3600 -1.2614 -2.1612 133ARG HD211577 2.747 6.534 5.673 0.1433 1.6046 -1.5595 133ARG NE11578 2.759 6.763 5.704 0.2011 -0.1241 0.7780 133ARG HE11579 2.827 6.830 5.731 -0.8451 0.7580 1.2868 133ARG CZ11580 2.692 6.801 5.594 -0.2884 0.8006 -0.1417 133ARG NH111581 2.610 6.713 5.538 0.4486 -0.6012 -0.7331 133ARG HH1111582 2.594 6.625 5.582 1.1980 1.3175 4.0251 133ARG HH1211583 2.567 6.746 5.455 -0.5859 0.5157 0.2063 133ARG NH211584 2.702 6.920 5.540 -0.5167 -0.3497 0.0944 133ARG HH2111585 2.742 6.987 5.602 1.1448 -1.1133 -0.1193 133ARG HH2211586 2.627 6.948 5.480 -0.6772 0.4155 0.6282 133ARG C11587 3.099 6.558 5.409 0.4444 -0.7875 0.1998 133ARG O11588 3.161 6.665 5.412 0.2286 -0.1111 0.3221 134PRO N11589 3.122 6.470 5.305 0.2786 -0.0556 -0.3485 134PRO CD11590 3.029 6.371 5.260 1.2494 0.1424 0.2509 134PRO HD111591 2.924 6.403 5.240 1.9535 0.8368 -2.8770 134PRO HD211592 3.025 6.284 5.328 3.0743 -0.0308 0.1829 134PRO CA11593 3.249 6.460 5.237 0.3752 -0.1429 0.4106 134PRO HA11594 3.318 6.425 5.313 -1.7512 0.9502 3.0058 134PRO CB11595 3.236 6.351 5.128 -0.2252 -0.6297 -0.1891 134PRO HB111596 3.288 6.267 5.180 -1.4183 -1.0829 0.3234 134PRO HB211597 3.286 6.375 5.032 -2.3587 0.1415 -1.1785 134PRO CG11598 3.084 6.326 5.119 -1.0368 -0.5793 -0.1896 134PRO HG111599 3.041 6.394 5.042 0.3788 1.8145 1.0237 134PRO HG211600 3.064 6.223 5.084 2.3798 -0.8747 -1.7292 134PRO C11601 3.317 6.586 5.191 -0.1899 0.2436 0.0392 134PRO O11602 3.433 6.602 5.230 -0.2138 -0.3185 -0.2652 135VAL N11603 3.248 6.668 5.110 0.1979 -0.4513 -0.1469 135VAL HN11604 3.153 6.644 5.094 0.2161 -0.2135 -0.6472 135VAL CA11605 3.309 6.787 5.053 -0.4169 0.6175 -0.1864 135VAL HA11606 3.417 6.783 5.058 -0.4920 -1.1243 1.8904 135VAL CB11607 3.267 6.791 4.908 -0.2372 0.1154 -0.0286 135VAL HB11608 3.156 6.789 4.901 -0.2646 0.5625 0.2555 135VAL CG111609 3.317 6.918 4.839 -0.2183 0.1791 -0.6434 135VAL HG1111610 3.289 7.013 4.889 -2.1512 0.1799 -1.6386 135VAL HG1211611 3.273 6.926 4.738 -1.2005 1.0715 -0.1557 135VAL HG1311612 3.428 6.910 4.842 -0.1883 0.5824 1.8177 135VAL CG211613 3.328 6.672 4.839 0.2395 0.9794 -0.1399 135VAL HG2111614 3.312 6.680 4.729 1.2226 1.2215 -0.2710 135VAL HG2211615 3.294 6.575 4.882 0.1949 0.2258 -1.7878 135VAL HG2311616 3.435 6.680 4.867 -0.8294 0.7014 5.0952 135VAL C11617 3.261 6.905 5.125 0.4966 0.5602 -0.2740 135VAL O11618 3.325 7.003 5.144 0.1454 0.1585 0.2062 136ALA N11619 3.139 6.895 5.177 0.1993 -0.1778 -0.3452 136ALA HN11620 3.100 6.803 5.167 -0.7356 0.3333 -1.8540 136ALA CA11621 3.063 6.999 5.245 0.0702 -0.8201 -0.9101 136ALA HA11622 3.060 7.092 5.190 -1.3509 0.6633 1.4952 136ALA CB11623 2.922 6.943 5.284 -0.0890 -0.0970 0.0164 136ALA HB111624 2.870 7.031 5.327 -1.2766 0.0863 -1.7147 136ALA HB211625 2.948 6.868 5.362 4.3663 -0.3746 -1.5105 136ALA HB311626 2.866 6.915 5.192 -1.5066 0.0140 0.8082 136ALA C11627 3.132 7.051 5.365 0.6464 -0.0653 0.7872 136ALA O11628 3.128 7.168 5.397 -0.1161 0.1139 -0.0853 137ASN N11629 3.198 6.962 5.439 -0.0997 0.3387 -0.5952 137ASN HN11630 3.189 6.866 5.414 -0.7500 0.3514 -0.4139 137ASN CA11631 3.271 7.003 5.555 1.0001 -0.0205 -0.5914 137ASN HA11632 3.266 7.110 5.569 1.5593 0.1679 -1.6743 137ASN CB11633 3.232 6.920 5.676 0.4430 -0.5027 -0.7887 137ASN HB111634 3.301 6.943 5.761 0.4150 -1.0530 -0.6128 137ASN HB211635 3.245 6.813 5.649 2.8154 -0.3518 -0.4878 137ASN CG11636 3.100 6.952 5.735 -0.3271 1.1749 -0.4327 137ASN OD111637 3.054 6.888 5.833 -0.1294 -0.1845 0.3673 137ASN ND211638 3.022 7.047 5.676 0.1662 0.1489 1.0146 137ASN HD2111639 2.930 7.070 5.707 -1.3702 -0.9736 -2.2651 137ASN HD2211640 3.058 7.092 5.594 -2.6969 2.7002 0.9765 137ASN C11641 3.419 6.972 5.532 -0.8359 0.4262 0.3511 137ASN O11642 3.493 6.943 5.626 -0.3954 0.4369 -0.4465 138ALA N11643 3.470 6.969 5.407 -0.3928 0.4697 0.4633 138ALA HN11644 3.409 6.985 5.330 0.4185 0.4755 -0.1953 138ALA CA11645 3.609 6.946 5.375 -0.3193 -0.8108 0.1204 138ALA HA11646 3.642 6.858 5.429 -1.0787 -0.9258 0.4096 138ALA CB11647 3.635 6.931 5.224 -0.3964 -0.2022 0.6907 138ALA HB111648 3.582 7.011 5.166 2.1150 0.3828 -0.9760 138ALA HB211649 3.605 6.831 5.187 0.5543 -0.4622 0.6120 138ALA HB311650 3.743 6.938 5.199 -0.4387 -1.2353 0.1646 138ALA C11651 3.702 7.056 5.416 -0.7703 0.1054 1.2270 138ALA O11652 3.805 7.026 5.481 -0.1849 -1.1054 -0.0823 139ARG N11653 3.670 7.185 5.390 0.0358 0.0510 0.0922 139ARG HN11654 3.579 7.207 5.355 0.1182 0.9656 0.4228 139ARG CA11655 3.748 7.297 5.447 0.0696 -1.2115 0.0332 139ARG HA11656 3.850 7.273 5.422 -0.2326 -3.1765 0.4834 139ARG CB11657 3.716 7.425 5.377 -0.3977 0.2524 -0.6002 139ARG HB111658 3.762 7.502 5.443 0.8581 -1.6227 0.8167 139ARG HB211659 3.607 7.442 5.364 -0.4089 1.3233 0.6096 139ARG CG11660 3.783 7.438 5.237 -0.2750 -0.1382 -0.4426 139ARG HG111661 3.743 7.518 5.171 2.9558 0.8628 -1.3775 139ARG HG211662 3.765 7.346 5.178 0.3278 -1.0861 0.7903 139ARG CD11663 3.936 7.451 5.235 -0.0243 0.4633 -0.2200 139ARG HD111664 3.972 7.453 5.129 -0.6051 -0.9075 -0.4727 139ARG HD211665 3.992 7.365 5.276 1.5271 1.8911 0.7516 139ARG NE11666 3.982 7.573 5.309 0.3718 -0.2452 -0.0548 139ARG HE11667 3.913 7.633 5.350 2.5691 1.4025 1.4426 139ARG CZ11668 4.090 7.643 5.284 0.0097 0.1736 0.2531 139ARG NH111669 4.186 7.596 5.211 -0.5231 0.3103 -0.5705 139ARG HH1111670 4.196 7.498 5.199 -2.6292 -0.0990 0.6209 139ARG HH1211671 4.263 7.661 5.211 -0.5491 0.3695 0.9507 139ARG NH211672 4.094 7.771 5.321 0.0120 -0.2480 0.3789 139ARG HH2111673 4.016 7.802 5.376 1.4557 -2.1378 3.8300 139ARG HH2211674 4.152 7.830 5.264 -1.1353 1.4066 0.8535 139ARG C11675 3.744 7.310 5.606 -0.1092 -0.0074 -0.2779 139ARG O11676 3.843 7.347 5.667 0.2277 -0.4311 -0.2317 140LEU N11677 3.628 7.273 5.663 -0.1587 -1.0158 0.1532 140LEU HN11678 3.543 7.286 5.613 0.2472 0.9361 -0.0938 140LEU CA11679 3.599 7.253 5.802 -0.7394 0.3771 0.0896 140LEU HA11680 3.634 7.340 5.857 1.5592 0.5272 -1.4821 140LEU CB11681 3.452 7.240 5.831 0.0615 -0.4192 0.7820 140LEU HB111682 3.420 7.162 5.757 1.2933 0.8646 -1.1986 140LEU HB211683 3.403 7.334 5.799 0.3836 -0.1800 0.9856 140LEU CG11684 3.406 7.205 5.974 -0.0641 -0.2204 0.7869 140LEU HG11685 3.418 7.098 6.002 -0.2574 -0.0961 1.3629 140LEU CD111686 3.456 7.298 6.083 -0.3573 -0.0295 -0.6525 140LEU HD1111687 3.566 7.281 6.071 -0.3609 -0.2034 -0.4602 140LEU HD1211688 3.421 7.263 6.182 1.7633 0.2165 0.2388 140LEU HD1311689 3.431 7.403 6.060 -0.3191 -0.2252 -1.6725 140LEU CD211690 3.250 7.208 5.960 -0.8804 0.3764 0.3025 140LEU HD2111691 3.231 7.148 5.869 2.7257 0.1404 -0.4700 140LEU HD2211692 3.200 7.306 5.942 0.5926 0.8562 -1.5100 140LEU HD2311693 3.209 7.152 6.047 -2.1123 0.9793 0.1298 140LEU C11694 3.681 7.136 5.868 -0.3977 0.5725 -1.3058 140LEU O11695 3.741 7.152 5.972 -0.1557 -0.6730 0.6578 141ARG N11696 3.694 7.018 5.798 -0.4071 -0.2823 0.3236 141ARG HN11697 3.652 7.008 5.709 1.2228 0.2738 -0.5492 141ARG CA11698 3.779 6.908 5.839 0.0808 0.2859 -0.3590 141ARG HA11699 3.761 6.889 5.943 1.1707 0.8209 -0.0533 141ARG CB11700 3.742 6.779 5.759 0.0680 0.6476 0.3029 141ARG HB111701 3.735 6.792 5.649 -2.2579 -2.2999 -0.0540 141ARG HB211702 3.643 6.743 5.797 0.2295 -0.0486 0.0776 141ARG CG11703 3.845 6.669 5.781 -0.4823 0.2140 0.3537 141ARG HG111704 3.850 6.643 5.889 0.7396 0.8241 0.4688 141ARG HG211705 3.941 6.700 5.734 -0.0726 -1.9345 -0.3573 141ARG CD11706 3.824 6.535 5.710 -0.1213 0.1735 -0.3175 141ARG HD111707 3.734 6.486 5.753 1.2002 -2.0630 0.0512 141ARG HD211708 3.909 6.465 5.721 -0.2589 0.0810 0.2168 141ARG NE11709 3.791 6.553 5.565 -0.0687 0.3782 -0.1711 141ARG HE11710 3.701 6.592 5.545 0.4901 2.0348 0.3714 141ARG CZ11711 3.862 6.502 5.457 0.5677 0.1264 -0.0839 141ARG NH111712 3.979 6.452 5.464 0.5321 -0.5934 -0.2781 141ARG HH1111713 4.018 6.419 5.378 -1.4926 -0.4734 -1.3116 141ARG HH1211714 4.035 6.456 5.547 -0.0206 -1.5559 0.1706 141ARG NH211715 3.799 6.513 5.342 -0.3644 -0.2499 0.0602 141ARG HH2111716 3.709 6.558 5.343 0.4386 1.4530 -0.1062 141ARG HH2211717 3.839 6.479 5.257 -1.7942 0.5793 -0.9959 141ARG C11718 3.930 6.949 5.832 -0.4524 0.5515 -0.3719 141ARG O11719 4.005 6.913 5.924 0.5979 0.9748 0.5858 142LEU N11720 3.967 7.021 5.727 -0.2907 0.0937 0.5031 142LEU HN11721 3.920 7.040 5.641 1.5798 2.0341 -0.2068 142LEU CA11722 4.095 7.072 5.720 -0.1457 -0.5638 -0.6640 142LEU HA11723 4.169 6.993 5.713 2.0749 1.5300 -2.9889 142LEU CB11724 4.114 7.155 5.588 0.0313 0.6092 -0.4137 142LEU HB111725 4.038 7.236 5.589 0.2036 0.7925 -1.1653 142LEU HB211726 4.082 7.085 5.508 -1.7119 0.1066 0.6661 142LEU CG11727 4.254 7.219 5.566 -0.1462 -1.0197 -0.0043 142LEU HG11728 4.283 7.287 5.649 0.1632 -0.6993 -0.3666 142LEU CD111729 4.354 7.109 5.546 0.2432 -0.0798 -0.0627 142LEU HD1111730 4.356 7.041 5.633 2.2201 -0.6218 -0.4704 142LEU HD1211731 4.453 7.156 5.528 0.7542 -1.5608 -1.3212 142LEU HD1311732 4.327 7.046 5.458 -1.3226 0.7459 -0.2095 142LEU CD211733 4.260 7.307 5.440 0.2221 -0.8171 -0.2698 142LEU HD2111734 4.236 7.251 5.347 2.4934 -1.8075 -0.3179 142LEU HD2211735 4.367 7.334 5.425 1.5292 -3.2116 3.4264 142LEU HD2311736 4.195 7.397 5.435 1.1866 -0.1302 -0.9322 142LEU C11737 4.133 7.162 5.845 0.1729 -0.2207 -0.3205 142LEU O11738 4.246 7.159 5.894 -0.4914 0.2823 -0.0040 143ARG N11739 4.042 7.238 5.888 0.0965 -0.1647 -0.0591 143ARG HN11740 3.961 7.247 5.830 1.0327 -2.0460 -1.7987 143ARG CA11741 4.051 7.323 6.007 0.5388 -0.6313 -0.1626 143ARG HA11742 4.143 7.378 5.994 0.2300 -0.2388 -0.7553 143ARG CB11743 3.934 7.426 6.015 -0.0292 -0.0141 -0.1375 143ARG HB111744 3.932 7.477 6.114 1.1773 0.1202 -0.1681 143ARG HB211745 3.839 7.374 5.991 0.9251 -1.2414 -1.4629 143ARG CG11746 3.956 7.543 5.917 0.2419 -0.3095 -0.1203 143ARG HG111747 3.862 7.602 5.918 0.2454 -0.2946 -0.3789 143ARG HG211748 3.980 7.508 5.814 0.9124 1.8499 -0.7573 143ARG CD11749 4.065 7.638 5.962 0.5936 0.4730 -0.1951 143ARG HD111750 4.167 7.594 5.956 0.7297 0.8819 -0.9701 143ARG HD211751 4.052 7.693 6.058 0.1229 2.7082 -1.4801 143ARG NE11752 4.048 7.752 5.867 0.5169 0.0785 0.3084 143ARG HE11753 3.992 7.831 5.894 1.0912 0.6900 -0.2659 143ARG CZ11754 4.119 7.773 5.759 -0.1563 0.5402 -0.8382 143ARG NH111755 4.204 7.688 5.707 -0.0810 -0.1293 -0.1455 143ARG HH1111756 4.225 7.609 5.763 2.9077 1.0928 0.6799 143ARG HH1211757 4.272 7.715 5.638 0.8960 -0.0906 0.7953 143ARG NH211758 4.102 7.891 5.702 -0.6118 -0.0986 -0.0550 143ARG HH2111759 4.040 7.961 5.737 -0.6313 -0.7062 1.1718 143ARG HH2211760 4.168 7.914 5.631 -0.3617 -0.5663 0.0248 143ARG C11761 4.073 7.253 6.140 0.0862 0.6525 -0.3758 143ARG O11762 4.163 7.288 6.215 -0.1657 -0.2678 0.1671 144VAL N11763 3.999 7.147 6.169 0.2742 -0.1169 -0.4470 144VAL HN11764 3.921 7.116 6.114 0.1416 1.0650 -0.9373 144VAL CA11765 4.000 7.088 6.305 -0.2277 0.8989 0.3309 144VAL HA11766 4.049 7.155 6.374 0.0335 1.6950 -0.5997 144VAL CB11767 3.857 7.065 6.352 0.5067 0.4791 0.3972 144VAL HB11768 3.855 7.028 6.456 0.1041 0.8174 0.5109 144VAL CG111769 3.801 7.206 6.368 0.2992 -0.1043 -0.4814 144VAL HG1111770 3.799 7.272 6.278 -0.6058 0.4942 -0.0420 144VAL HG1211771 3.855 7.259 6.449 0.7317 0.4307 -1.1016 144VAL HG1311772 3.694 7.199 6.398 0.9568 -1.2139 1.7425 144VAL CG211773 3.769 6.972 6.264 0.3276 -0.5877 -0.1180 144VAL HG2111774 3.668 6.975 6.310 1.2487 -0.1877 2.0086 144VAL HG2211775 3.806 6.868 6.275 1.1773 -0.2418 0.4956 144VAL HG2311776 3.763 7.004 6.158 0.7810 1.9979 0.5629 144VAL C11777 4.065 6.950 6.301 -0.4011 0.1342 -0.0159 144VAL O11778 4.086 6.877 6.398 0.1060 -0.4858 0.0637 145SER N11779 4.118 6.907 6.179 -0.4786 -0.3900 -0.1261 145SER HN11780 4.083 6.934 6.090 -2.6414 -1.4151 0.3513 145SER CA11781 4.221 6.799 6.164 -0.4117 -0.6152 -0.2980 145SER HA11782 4.203 6.744 6.255 -1.0619 -1.2143 -0.7753 145SER CB11783 4.207 6.716 6.035 -0.1412 0.8110 -0.8886 145SER HB111784 4.288 6.641 6.036 -0.1101 0.8468 0.3501 145SER HB211785 4.220 6.791 5.953 -1.1570 -0.1930 -2.0093 145SER OG11786 4.075 6.652 6.028 -0.0014 -0.7435 0.1403 145SER HG111787 4.021 6.725 5.996 0.1444 -1.3032 -1.4441 145SER C11788 4.359 6.856 6.190 0.0380 0.0638 0.0160 145SER O11789 4.461 6.789 6.188 0.4230 0.2915 -0.1604 146GLY N11790 4.371 6.991 6.211 0.6936 0.1724 -0.0875 146GLY HN11791 4.300 7.061 6.208 -0.2052 -0.5711 1.8473 146GLY CA11792 4.506 7.041 6.245 -0.1114 0.1279 0.0017 146GLY HA111793 4.495 7.147 6.227 1.0031 0.9391 3.4987 146GLY HA211794 4.584 7.013 6.176 -1.0999 0.1830 -1.1767 146GLY C11795 4.555 7.026 6.389 -0.1370 -0.4363 0.4520 146GLY O11796 4.497 6.967 6.476 0.6583 -0.1486 -0.3818 147ALA N11797 4.673 7.076 6.425 -0.4161 -0.3567 0.0023 147ALA HN11798 4.726 7.132 6.361 -1.0388 0.6218 0.3130 147ALA CA11799 4.744 7.058 6.553 0.3380 -0.0914 -0.3119 147ALA HA11800 4.743 6.953 6.580 -2.2406 0.2323 1.1613 147ALA CB11801 4.887 7.115 6.550 -0.1687 -0.6402 -0.2037 147ALA HB111802 4.935 7.077 6.457 -1.5666 -0.7741 -0.8904 147ALA HB211803 4.957 7.083 6.630 0.0413 -0.7036 -0.4099 147ALA HB311804 4.887 7.226 6.548 2.1497 -0.5862 -1.8162 147ALA C11805 4.670 7.125 6.670 0.2064 0.6949 0.4571 147ALA O11806 4.664 7.071 6.778 -0.3004 0.0126 -0.4168 148VAL N11807 4.602 7.240 6.653 -0.3547 0.0955 0.8762 148VAL HN11808 4.595 7.280 6.562 0.7850 -0.3548 0.5799 148VAL CA11809 4.527 7.314 6.755 0.1328 -0.2574 0.2192 148VAL HA11810 4.600 7.323 6.835 0.0051 -3.3713 0.8136 148VAL CB11811 4.472 7.443 6.700 -0.2062 -0.8923 0.9088 148VAL HB11812 4.404 7.427 6.613 1.5934 0.7237 -0.8908 148VAL CG111813 4.398 7.517 6.812 -0.4049 -0.5224 -0.1004 148VAL HG1111814 4.460 7.528 6.903 -0.1061 -1.5115 -0.1753 148VAL HG1211815 4.300 7.471 6.837 -0.2819 -0.2050 0.9965 148VAL HG1311816 4.371 7.621 6.782 0.7673 -0.4544 -1.0099 148VAL CG211817 4.593 7.528 6.659 0.4318 0.0462 0.1697 148VAL HG2111818 4.653 7.541 6.751 1.1597 -2.0274 0.0344 148VAL HG2211819 4.551 7.622 6.616 -0.3541 -0.6998 -0.7380 148VAL HG2311820 4.657 7.477 6.584 0.9641 -1.4658 1.6093 148VAL C11821 4.412 7.237 6.815 0.1660 -0.4591 -0.2472 148VAL O11822 4.384 7.231 6.938 0.0533 -0.1192 0.1033 149ALA N11823 4.340 7.163 6.733 0.0881 0.3764 0.0071 149ALA HN11824 4.364 7.157 6.636 1.7935 -0.4203 0.4377 149ALA CA11825 4.218 7.110 6.786 0.2163 0.3250 -0.4236 149ALA HA11826 4.159 7.182 6.842 -0.7131 -2.0250 1.8486 149ALA CB11827 4.127 7.071 6.677 0.0977 0.2067 0.7371 149ALA HB111828 4.087 7.166 6.635 -0.7806 0.2527 1.6378 149ALA HB211829 4.034 7.020 6.711 -1.2723 2.5916 0.8033 149ALA HB311830 4.176 7.011 6.597 -0.7054 0.2355 0.2030 149ALA C11831 4.227 6.997 6.886 -0.4463 0.5168 0.1269 149ALA O11832 4.164 6.989 6.991 0.1075 -0.4416 0.2955 150THR N11833 4.322 6.901 6.860 0.0132 -0.1058 -0.3835 150THR HN11834 4.354 6.893 6.766 0.3455 -0.1744 -0.2665 150THR CA11835 4.373 6.794 6.955 0.4049 -0.3431 -0.0274 150THR HA11836 4.289 6.736 6.989 2.1273 -1.5084 2.5611 150THR CB11837 4.475 6.706 6.877 0.0126 -0.6595 -0.9676 150THR HB11838 4.534 6.773 6.810 2.0376 -1.4108 -0.0208 150THR OG111839 4.400 6.605 6.806 -0.1548 0.3009 -0.7468 150THR HG111840 4.354 6.644 6.731 0.5836 0.5914 -1.0558 150THR CG211841 4.564 6.631 6.974 -0.3319 0.4132 0.5658 150THR HG2111842 4.640 6.578 6.913 -0.1698 0.6863 0.5262 150THR HG2211843 4.505 6.556 7.031 1.5600 0.2926 2.4919 150THR HG2311844 4.631 6.693 7.038 -2.1875 2.5970 0.5037 150THR C11845 4.420 6.847 7.086 -0.7521 -0.5450 -0.6918 150THR O11846 4.403 6.793 7.195 -0.3847 0.0065 -0.0498 151ALA N11847 4.491 6.963 7.074 -0.0520 0.4884 0.0060 151ALA HN11848 4.514 6.999 6.984 -0.8830 0.9566 -0.0218 151ALA CA11849 4.543 7.037 7.184 0.8856 0.3218 0.4250 151ALA HA11850 4.595 6.961 7.241 1.3426 0.6710 0.4780 151ALA CB11851 4.643 7.154 7.152 -0.2341 -0.6322 -0.9918 151ALA HB111852 4.730 7.113 7.098 -1.1882 -0.4775 -2.7278 151ALA HB211853 4.669 7.223 7.236 -1.3569 1.6194 -2.3879 151ALA HB311854 4.597 7.225 7.081 -1.0225 0.1218 0.2187 151ALA C11855 4.435 7.083 7.284 -0.6013 -0.1432 -0.3292 151ALA O11856 4.444 7.071 7.405 -0.3582 0.0187 0.2188 152VAL N11857 4.320 7.141 7.232 -0.2733 0.1540 0.2267 152VAL HN11858 4.305 7.144 7.133 -4.2105 0.4317 0.6781 152VAL CA11859 4.203 7.177 7.313 -0.4247 0.4145 0.2751 152VAL HA11860 4.241 7.246 7.387 1.3427 -0.1809 -0.0335 152VAL CB11861 4.093 7.260 7.248 0.0173 0.7071 -0.4332 152VAL HB11862 4.038 7.201 7.171 -1.7039 -0.8320 1.8108 152VAL CG111863 3.986 7.314 7.346 -0.2011 0.2735 0.3686 152VAL HG1111864 3.906 7.362 7.285 -0.4466 -0.1128 0.3867 152VAL HG1211865 4.029 7.388 7.418 1.8130 0.3211 -0.8121 152VAL HG1311866 3.951 7.226 7.402 0.7843 0.0836 0.7178 152VAL CG211867 4.165 7.383 7.190 0.3505 0.1987 -0.1273 152VAL HG2111868 4.209 7.362 7.090 -0.4232 0.6108 -0.5638 152VAL HG2211869 4.242 7.430 7.254 -0.8982 -1.2895 2.6353 152VAL HG2311870 4.095 7.463 7.160 -1.5006 -1.9331 -1.9382 152VAL C11871 4.147 7.064 7.396 0.2196 0.7678 -0.2779 152VAL O11872 4.120 7.081 7.515 -0.1696 0.0752 -0.5150 153LEU N11873 4.149 6.939 7.346 0.4455 0.5073 -0.4071 153LEU HN11874 4.178 6.916 7.254 1.2332 1.4656 -0.4164 153LEU CA11875 4.108 6.820 7.422 0.2072 0.0013 1.0016 153LEU HA11876 4.006 6.837 7.455 -0.1898 0.1813 -0.2431 153LEU CB11877 4.099 6.695 7.325 -0.1359 -0.0276 0.3576 153LEU HB111878 4.062 6.606 7.379 -1.7611 0.6393 0.3990 153LEU HB211879 4.197 6.666 7.281 0.1529 -1.1220 1.6612 153LEU CG11880 4.007 6.722 7.203 0.5511 -0.4659 -0.2514 153LEU HG11881 4.049 6.809 7.148 0.4476 0.3172 0.8589 153LEU CD111882 4.000 6.606 7.102 0.5246 0.1421 -0.0273 153LEU HD1111883 4.099 6.593 7.054 0.8625 -2.6088 1.2705 153LEU HD1211884 3.923 6.623 7.023 3.0474 -0.2515 -2.7854 153LEU HD1311885 3.979 6.507 7.146 3.3732 -0.5563 -0.0588 153LEU CD211886 3.865 6.755 7.244 -0.2574 0.0911 -0.1631 153LEU HD2111887 3.823 6.674 7.306 -0.1877 -0.3600 -0.6955 153LEU HD2211888 3.796 6.775 7.159 -1.5764 -0.3305 0.7716 153LEU HD2311889 3.866 6.846 7.308 -2.3668 0.7646 -0.9742 153LEU C11890 4.187 6.790 7.548 0.5616 0.9315 -0.1622 153LEU O11891 4.123 6.760 7.646 -0.3134 -0.2386 -0.0289 154TRP N11892 4.319 6.803 7.543 -0.3381 0.9191 -0.3146 154TRP HN11893 4.366 6.824 7.458 0.2577 2.4534 0.3659 154TRP CA11894 4.402 6.783 7.665 -0.0781 -0.4353 -0.5193 154TRP HA11895 4.383 6.684 7.705 -2.2087 0.3458 0.5633 154TRP CB11896 4.549 6.785 7.627 0.9869 -0.1733 -0.3348 154TRP HB111897 4.606 6.789 7.722 -0.4369 -0.0253 0.5401 154TRP HB211898 4.576 6.881 7.578 2.7504 -1.2749 -1.6514 154TRP CG11899 4.594 6.671 7.544 -0.8740 -0.3708 0.2947 154TRP CD111900 4.614 6.666 7.409 0.0306 0.2978 -0.9642 154TRP HD111901 4.599 6.749 7.342 -0.7052 0.7860 -0.2112 154TRP NE111902 4.651 6.538 7.373 -0.5197 -0.0841 -0.2906 154TRP HE111903 4.683 6.500 7.289 -0.7333 2.1311 -1.4495 154TRP CE211904 4.677 6.465 7.482 -0.5288 -0.2397 0.3755 154TRP CD211905 4.643 6.544 7.593 -0.1846 -0.1795 0.1468 154TRP CE311906 4.667 6.492 7.719 -0.1534 -0.0460 -0.1814 154TRP HE311907 4.651 6.550 7.809 -0.8714 -0.9201 0.2673 154TRP CZ311908 4.737 6.376 7.734 -0.1513 -1.4682 0.4644 154TRP HZ311909 4.778 6.367 7.833 0.0525 2.2411 0.8378 154TRP CZ211910 4.731 6.334 7.492 0.2952 0.0080 0.3009 154TRP HZ211911 4.746 6.271 7.406 1.0103 0.3610 0.1634 154TRP CH211912 4.764 6.292 7.625 -0.1925 0.3530 0.3082 154TRP HH211913 4.819 6.199 7.631 -2.3138 -0.8907 2.0802 154TRP C11914 4.367 6.892 7.773 -0.1336 -0.3249 -0.2734 154TRP O11915 4.352 6.867 7.885 0.3492 -0.1960 -0.0091 155VAL N11916 4.352 7.017 7.738 -0.3958 -0.3737 -0.1149 155VAL HN11917 4.374 7.043 7.644 -0.3663 0.8623 0.2176 155VAL CA11918 4.320 7.127 7.835 0.3702 0.3330 0.4481 155VAL HA11919 4.397 7.110 7.909 0.4679 0.4614 0.3773 155VAL CB11920 4.330 7.267 7.767 -0.0796 -0.0673 -0.1535 155VAL HB11921 4.270 7.258 7.674 0.3684 -2.6004 -0.2698 155VAL CG111922 4.278 7.375 7.866 0.1606 -0.5042 0.3863 155VAL HG1111923 4.331 7.377 7.963 -1.1896 0.9987 1.1482 155VAL HG1211924 4.167 7.372 7.871 0.1413 -0.1830 0.1980 155VAL HG1311925 4.309 7.472 7.821 -0.3499 -0.6892 -0.3831 155VAL CG211926 4.476 7.286 7.731 -0.5006 -0.0893 -0.1627 155VAL HG2111927 4.472 7.386 7.683 -2.3267 -0.1214 -0.1587 155VAL HG2211928 4.513 7.203 7.668 0.1077 -1.1950 1.5827 155VAL HG2311929 4.549 7.290 7.815 -0.9891 -1.1071 0.3245 155VAL C11930 4.183 7.113 7.893 -0.2132 -0.8039 0.5580 155VAL O11931 4.168 7.135 8.012 0.0345 0.1550 -0.3131 156LEU N11932 4.081 7.080 7.811 -0.4994 -0.0471 -0.3812 156LEU HN11933 4.109 7.078 7.715 1.2939 1.1151 0.0617 156LEU CA11934 3.949 7.056 7.854 -0.1614 -0.2476 -0.1734 156LEU HA11935 3.915 7.145 7.907 1.9551 1.0544 -0.8940 156LEU CB11936 3.857 7.047 7.721 -0.0980 -0.4341 0.2368 156LEU HB111937 3.911 6.974 7.656 -0.9335 -0.5798 -0.3087 156LEU HB211938 3.863 7.152 7.687 -0.0339 -0.7562 -0.7806 156LEU CG11939 3.719 6.994 7.747 -0.3476 0.7697 0.2024 156LEU HG11940 3.734 6.893 7.792 0.1711 0.0728 -1.4265 156LEU CD111941 3.643 7.096 7.831 -0.8132 0.0783 -0.4547 156LEU HD1111942 3.673 7.196 7.792 4.3546 -1.0540 -0.0960 156LEU HD1211943 3.679 7.089 7.936 0.6635 -2.2654 -1.0394 156LEU HD1311944 3.534 7.080 7.826 -0.7090 -1.1938 0.8329 156LEU CD211945 3.647 6.990 7.619 -0.4079 0.0737 0.4431 156LEU HD2111946 3.645 7.090 7.572 -0.6819 0.0407 0.3835 156LEU HD2211947 3.541 6.969 7.646 0.1285 -0.3526 2.3913 156LEU HD2311948 3.675 6.911 7.546 -1.2122 -0.6087 0.8521 156LEU C11949 3.943 6.934 7.945 0.7489 0.3517 0.1304 156LEU O11950 3.882 6.933 8.052 -0.5268 -0.2561 0.0227 157ALA N11951 4.006 6.819 7.906 -0.6479 -0.2304 0.0557 157ALA HN11952 4.041 6.795 7.816 -0.2861 -0.7999 0.3414 157ALA CA11953 4.030 6.708 7.996 -0.2494 -0.5232 0.3227 157ALA HA11954 3.931 6.675 8.025 -1.2867 1.5689 -0.5897 157ALA CB11955 4.100 6.594 7.923 0.5675 0.3582 0.9332 157ALA HB111956 4.040 6.541 7.846 0.3211 -0.8854 1.9533 157ALA HB211957 4.132 6.514 7.992 -2.0156 -0.6074 1.1269 157ALA HB311958 4.191 6.636 7.875 -0.1124 -0.6936 -1.4147 157ALA C11959 4.099 6.742 8.123 0.0615 -0.0027 0.5877 157ALA O11960 4.065 6.696 8.230 -0.0822 0.4835 0.3711 158ALA N11961 4.206 6.826 8.124 0.4703 -0.2262 0.5022 158ALA HN11962 4.247 6.843 8.035 0.1117 -0.3789 0.3021 158ALA CA11963 4.280 6.862 8.249 0.5189 0.0223 -0.3198 158ALA HA11964 4.306 6.769 8.299 -2.5375 -0.3817 0.7298 158ALA CB11965 4.399 6.954 8.208 0.1432 -0.8981 -0.3757 158ALA HB111966 4.466 6.889 8.148 -1.4464 -1.9657 -1.0681 158ALA HB211967 4.447 7.001 8.297 0.1366 -0.7553 -0.4474 158ALA HB311968 4.364 7.038 8.143 0.6410 -0.2057 0.2341 158ALA C11969 4.200 6.950 8.349 -0.2836 0.5625 0.4139 158ALA O11970 4.223 6.946 8.470 -0.0823 -0.7428 0.1409 159LEU N11971 4.114 7.035 8.286 -0.1367 -0.7980 0.0025 159LEU HN11972 4.108 7.047 8.187 -1.4781 -1.6486 -0.0568 159LEU CA11973 4.012 7.111 8.353 0.4748 0.5767 0.0128 159LEU HA11974 4.056 7.168 8.433 2.1130 -0.8070 0.1488 159LEU CB11975 3.941 7.200 8.249 -0.5275 -0.2197 0.1074 159LEU HB111976 3.882 7.134 8.182 0.2986 0.3596 -1.2391 159LEU HB211977 4.014 7.259 8.189 -0.6470 0.4765 0.6366 159LEU CG11978 3.828 7.293 8.301 -0.2934 -0.3969 0.4614 159LEU HG11979 3.751 7.234 8.356 0.2452 0.0113 1.6800 159LEU CD111980 3.870 7.404 8.401 -0.0588 0.4674 -0.3081 159LEU HD1111981 3.924 7.372 8.493 1.9038 0.3836 -1.4221 159LEU HD1211982 3.785 7.465 8.436 -1.9552 -0.6752 -2.5996 159LEU HD1311983 3.936 7.478 8.350 -0.6588 0.9145 -0.4401 159LEU CD211984 3.762 7.367 8.182 0.5443 0.1883 -1.0957 159LEU HD2111985 3.684 7.437 8.218 -1.2291 -1.3977 -1.6819 159LEU HD2211986 3.720 7.293 8.110 -0.9910 0.3482 -0.3971 159LEU HD2311987 3.836 7.430 8.128 2.0235 -0.8155 -0.2905 159LEU C11988 3.909 7.015 8.423 -0.2123 0.5811 0.3749 159LEU O11989 3.878 7.037 8.542 -0.1771 0.1158 0.3129 160LEU N11990 3.865 6.907 8.359 -0.0462 -0.1375 0.2173 160LEU HN11991 3.903 6.898 8.268 1.2396 1.1456 0.5902 160LEU CA11992 3.761 6.811 8.401 -0.2390 0.2386 0.2508 160LEU HA11993 3.695 6.875 8.457 0.7286 2.5054 -1.0415 160LEU CB11994 3.695 6.753 8.277 0.8628 -0.6675 0.2600 160LEU HB111995 3.627 6.671 8.307 0.1105 -0.6888 -1.3729 160LEU HB211996 3.776 6.717 8.209 2.2355 2.4588 0.0275 160LEU CG11997 3.609 6.853 8.196 -0.2670 -0.1572 0.2655 160LEU HG11998 3.652 6.956 8.196 -0.7713 0.0679 1.1220 160LEU CD111999 3.572 6.811 8.055 -0.0121 -0.9122 -0.4263 160LEU HD1112000 3.517 6.893 8.005 1.0441 1.5024 2.0843 160LEU HD1212001 3.522 6.712 8.050 -2.5428 0.2310 0.4933 160LEU HD1312002 3.669 6.808 8.002 1.5882 1.4231 2.1038 160LEU CD212003 3.476 6.867 8.271 -0.4392 -0.4530 0.3838 160LEU HD2112004 3.426 6.768 8.282 0.2724 -1.0829 -1.6819 160LEU HD2212005 3.418 6.943 8.213 -2.1600 -2.4416 -0.6274 160LEU HD2312006 3.486 6.913 8.372 -0.7864 0.9103 -0.1712 160LEU C12007 3.802 6.704 8.502 0.5627 -0.4032 -0.5175 160LEU O12008 3.714 6.645 8.568 0.3453 0.0713 -0.1253 161ALA N12009 3.938 6.691 8.524 -0.2997 0.3221 0.1199 161ALA HN12010 4.004 6.720 8.455 -0.3843 0.3139 0.0333 161ALA CA12011 3.995 6.618 8.627 -0.6710 0.1182 -0.0449 161ALA HA12012 3.919 6.547 8.655 -2.0119 0.9283 -1.4991 161ALA CB12013 4.111 6.535 8.573 0.0472 0.3277 -0.8692 161ALA HB112014 4.149 6.452 8.637 2.7771 1.1218 -1.3057 161ALA HB212015 4.207 6.586 8.551 0.2543 0.1140 -0.4754 161ALA HB312016 4.092 6.488 8.474 -1.2285 -1.1341 0.0108 161ALA C12017 4.052 6.694 8.748 0.1109 -0.0104 -0.3989 161ALA O12018 4.112 6.636 8.839 -0.1020 -0.1812 -0.4585 162MET N12019 4.031 6.832 8.761 0.6361 0.3168 0.0585 162MET HN12020 3.992 6.885 8.686 -1.0232 -0.1439 0.5324 162MET CA12021 4.076 6.903 8.875 -0.1047 0.0616 -0.9709 162MET HA12022 4.182 6.886 8.872 -0.0897 -0.1015 0.1513 162MET CB12023 4.056 7.054 8.863 -0.0141 -0.4055 -0.4741 162MET HB112024 4.039 7.106 8.960 -1.3742 -0.3095 -0.7395 162MET HB212025 3.967 7.084 8.803 0.1860 2.1560 0.3583 162MET CG12026 4.165 7.127 8.786 0.0001 -0.0990 -0.3344 162MET HG112027 4.137 7.234 8.774 -1.1517 -0.1890 1.2034 162MET HG212028 4.154 7.088 8.683 -0.5463 -1.7155 0.3058 162MET SD12029 4.341 7.108 8.841 -0.0310 -0.0897 -0.1289 162MET CE12030 4.310 7.158 9.013 0.0540 0.3039 0.0348 162MET HE112031 4.404 7.166 9.072 -0.8268 0.3463 1.4743 162MET HE212032 4.250 7.084 9.071 0.4128 1.0094 1.3243 162MET HE312033 4.262 7.257 9.024 1.1116 0.8164 0.0753 162MET C12034 4.038 6.859 9.017 0.5322 0.6711 -0.6863 162MET O12035 4.129 6.861 9.100 0.2391 0.3446 -0.1587 163PRO N12036 3.917 6.811 9.063 -0.9751 0.0739 -0.6287 163PRO CD12037 3.789 6.811 8.987 0.2896 0.0429 -0.7539 163PRO HD112038 3.787 6.725 8.916 1.9352 -0.0933 -0.6727 163PRO HD212039 3.771 6.910 8.940 3.9162 1.1354 -0.2030 163PRO CA12040 3.893 6.765 9.196 0.3859 0.2087 -0.0748 163PRO HA12041 3.894 6.854 9.257 -2.1581 -1.3940 2.6006 163PRO CB12042 3.750 6.704 9.198 -0.4513 0.2295 0.9556 163PRO HB112043 3.693 6.702 9.293 0.7595 -0.5748 1.6941 163PRO HB212044 3.748 6.602 9.155 -0.5105 1.2154 -1.5599 163PRO CG12045 3.672 6.787 9.092 0.0468 -0.3577 -0.1253 163PRO HG112046 3.582 6.747 9.040 -2.0347 2.2052 1.2680 163PRO HG212047 3.636 6.884 9.131 0.4882 -0.0248 -0.5428 163PRO C12048 3.980 6.659 9.256 -0.1371 -0.3984 0.0380 163PRO O12049 3.999 6.665 9.376 -0.0025 0.3115 -0.3939 164VAL N12050 4.036 6.567 9.184 0.3101 0.5700 0.5513 164VAL HN12051 4.010 6.559 9.088 -2.5378 0.3543 1.2377 164VAL CA12052 4.134 6.465 9.223 0.5289 0.3821 -0.5242 164VAL HA12053 4.089 6.423 9.311 -0.1395 0.1719 -0.9580 164VAL CB12054 4.141 6.362 9.114 0.2567 -0.0001 -0.5767 164VAL HB12055 4.158 6.407 9.014 -0.5611 -1.5107 -1.4351 164VAL CG112056 4.257 6.258 9.125 0.5513 0.0664 -0.0464 164VAL HG1112057 4.363 6.291 9.128 0.6968 -0.4549 2.0262 164VAL HG1212058 4.257 6.200 9.030 0.9578 -1.9547 1.1263 164VAL HG1312059 4.228 6.184 9.202 -1.9678 -0.6504 -1.5503 164VAL CG212060 4.012 6.288 9.100 -0.2717 -0.3719 -0.3161 164VAL HG2112061 3.984 6.248 9.199 -2.9783 1.2048 -0.3627 164VAL HG2212062 4.041 6.199 9.040 0.3515 -0.4826 0.1476 164VAL HG2312063 3.923 6.341 9.061 -0.1045 0.5970 0.5748 164VAL C12064 4.269 6.519 9.265 0.4054 -0.1002 -0.0149 164VAL O12065 4.338 6.489 9.364 0.3157 -0.8607 0.9004 165MET N12066 4.316 6.622 9.193 -0.9268 -0.1254 0.5627 165MET HN12067 4.256 6.653 9.120 1.0627 -0.2363 -1.2054 165MET CA12068 4.442 6.698 9.218 0.6822 0.6372 -0.0807 165MET HA12069 4.525 6.631 9.232 1.3047 1.5538 0.7487 165MET CB12070 4.475 6.791 9.102 0.2713 0.6610 -0.6854 165MET HB112071 4.391 6.864 9.101 -1.2939 -1.0026 0.6420 165MET HB212072 4.481 6.727 9.011 -1.1877 -0.2933 -0.1587 165MET CG12073 4.615 6.854 9.114 0.0986 -0.3796 -0.8302 165MET HG112074 4.631 6.917 9.204 0.9274 1.9402 -2.4782 165MET HG212075 4.622 6.936 9.039 -2.9253 0.1952 -0.5965 165MET SD12076 4.753 6.738 9.083 0.4182 -0.6724 0.2045 165MET CE12077 4.851 6.781 9.236 -1.0449 0.5082 -0.0256 165MET HE112078 4.953 6.739 9.220 -0.2906 2.5301 -0.7701 165MET HE212079 4.812 6.728 9.325 1.4027 -0.1821 0.7158 165MET HE312080 4.864 6.888 9.260 0.5343 0.8199 -2.0421 165MET C12081 4.448 6.768 9.354 0.1754 0.2371 -0.4723 165MET O12082 4.534 6.760 9.437 -0.4561 -0.3855 -0.0213 166VAL N12083 4.338 6.836 9.379 0.2074 -0.1955 0.4167 166VAL HN12084 4.264 6.831 9.312 -1.6192 0.0242 2.3227 166VAL CA12085 4.291 6.899 9.507 0.1866 -0.4949 0.2257 166VAL HA12086 4.364 6.975 9.529 1.9365 -1.9866 -0.1094 166VAL CB12087 4.155 6.976 9.491 0.1956 0.7669 0.9192 166VAL HB12088 4.080 6.904 9.452 0.3860 -0.0690 2.0557 166VAL CG112089 4.098 7.033 9.621 0.5885 0.1183 -0.1033 166VAL HG1112090 4.178 7.097 9.664 0.3538 0.6524 -0.4555 166VAL HG1212091 4.069 6.960 9.699 1.7958 0.4323 0.6782 166VAL HG1312092 4.002 7.085 9.601 0.7617 0.6303 0.3756 166VAL CG212093 4.190 7.076 9.384 0.4948 0.1940 0.1712 166VAL HG2112094 4.273 7.145 9.409 -1.4617 3.0263 -0.6515 166VAL HG2212095 4.103 7.139 9.358 0.9595 0.3940 -0.9998 166VAL HG2312096 4.211 7.023 9.288 0.8920 0.6680 -0.0071 166VAL C12097 4.273 6.807 9.629 0.4763 0.6604 -0.1924 166VAL O12098 4.330 6.832 9.736 0.1654 -0.3236 -0.4219 167LEU N12099 4.205 6.691 9.606 0.0258 -0.6759 -0.0065 167LEU HN12100 4.194 6.659 9.513 2.9314 3.1407 -1.9587 167LEU CA12101 4.157 6.617 9.723 0.2263 0.0435 -0.4678 167LEU HA12102 4.179 6.673 9.813 0.9761 0.3383 -0.8218 167LEU CB12103 4.005 6.593 9.724 0.4825 -0.0139 0.3405 167LEU HB112104 3.975 6.563 9.827 -1.5281 2.0425 0.4376 167LEU HB212105 3.985 6.511 9.651 -0.0090 0.3281 0.0817 167LEU CG12106 3.914 6.711 9.694 -0.0391 0.6901 0.5611 167LEU HG12107 3.941 6.765 9.601 2.0824 -1.2313 -0.0272 167LEU CD112108 3.779 6.648 9.648 -0.1341 -0.3544 0.2121 167LEU HD1112109 3.787 6.621 9.541 0.6779 0.3299 0.0826 167LEU HD1212110 3.705 6.731 9.645 -2.1167 -2.0388 0.6813 167LEU HD1312111 3.742 6.563 9.708 -2.6883 -0.9281 -1.9879 167LEU CD212112 3.901 6.811 9.811 -0.2389 0.1392 -0.5159 167LEU HD2112113 3.871 6.915 9.785 -0.2607 -0.1429 -1.6781 167LEU HD2212114 3.996 6.822 9.867 -0.9166 -0.8882 0.8963 167LEU HD2312115 3.824 6.780 9.884 2.6715 -3.3941 1.3873 167LEU C12116 4.231 6.481 9.739 -0.5453 -0.2499 -0.0661 167LEU O12117 4.204 6.410 9.839 0.0952 0.1490 -0.3599 168ARG N12118 4.333 6.443 9.653 0.2821 -0.5457 0.2966 168ARG HN12119 4.362 6.501 9.577 1.3495 1.1067 1.8826 168ARG CA12120 4.414 6.327 9.677 0.0032 0.3515 0.5246 168ARG HA12121 4.352 6.251 9.722 -0.9326 0.0763 -1.1396 168ARG CB12122 4.465 6.257 9.548 -0.2965 0.3885 -1.0310 168ARG HB112123 4.539 6.181 9.581 -1.5195 -0.9931 -1.3891 168ARG HB212124 4.506 6.339 9.485 0.7647 0.4602 -0.2915 168ARG CG12125 4.359 6.183 9.463 -0.5023 -1.2249 -0.1246 168ARG HG112126 4.405 6.156 9.365 0.1686 -2.9492 0.6299 168ARG HG212127 4.283 6.259 9.436 1.2925 0.9184 0.5899 168ARG CD12128 4.310 6.054 9.520 -0.9551 -0.1264 -0.1911 168ARG HD112129 4.232 6.013 9.452 0.0268 0.8885 -1.9807 168ARG HD212130 4.287 6.064 9.629 0.3800 -0.8121 0.1730 168ARG NE12131 4.423 5.956 9.519 -0.4546 -0.0194 -0.0032 168ARG HE12132 4.517 5.990 9.519 0.7706 -3.0194 -1.9562 168ARG CZ12133 4.428 5.825 9.511 0.4241 -0.3666 0.3996 168ARG NH112134 4.318 5.758 9.483 -0.3288 -0.0631 -0.4576 168ARG HH1112135 4.321 5.659 9.496 1.3964 0.3293 3.5611 168ARG HH1212136 4.234 5.812 9.479 -0.2637 -0.0266 -1.7094 168ARG NH212137 4.547 5.765 9.525 0.1413 -0.8614 -0.4265 168ARG HH2112138 4.620 5.832 9.533 -0.4938 -0.2952 0.9197 168ARG HH2212139 4.561 5.669 9.500 0.5687 -0.8974 -0.0643 168ARG C12140 4.534 6.360 9.767 0.7447 -0.6793 0.2972 168ARG O12141 4.594 6.465 9.749 -0.8137 -0.7071 -0.1995 169THR N12142 4.567 6.278 9.861 0.2358 0.1428 -0.0487 169THR HN12143 4.501 6.204 9.863 -0.9137 1.1424 -0.0685 169THR CA12144 4.670 6.304 9.965 0.4996 -0.5449 0.7248 169THR HA12145 4.752 6.352 9.916 1.2006 -1.3148 1.1104 169THR CB12146 4.609 6.389 10.081 0.0426 -0.5680 0.3933 169THR HB12147 4.539 6.459 10.031 1.0429 -0.9550 -1.6742 169THR OG112148 4.717 6.468 10.134 0.0655 0.4532 -0.3371 169THR HG112149 4.729 6.535 10.066 -1.2078 -0.9584 -2.0410 169THR CG212150 4.549 6.311 10.190 0.0402 0.2443 -0.2141 169THR HG2112151 4.628 6.257 10.245 0.4196 -1.2274 -2.1005 169THR HG2212152 4.476 6.236 10.153 0.6777 -0.5833 0.1759 169THR HG2312153 4.504 6.390 10.254 -1.7848 1.0440 -2.3387 169THR C12154 4.729 6.178 10.012 -0.2399 0.2045 0.0381 169THR O12155 4.695 6.073 9.964 0.2456 0.6263 -0.5197 170THR N12156 4.831 6.192 10.103 -0.5380 -0.3384 -0.2804 170THR HN12157 4.850 6.279 10.149 -1.8437 -1.1314 1.9065 170THR CA12158 4.920 6.086 10.147 -0.0712 0.0933 0.3455 170THR HA12159 4.867 5.993 10.131 -0.9198 0.3396 1.6331 170THR CB12160 5.067 6.096 10.092 0.0053 0.5509 0.6213 170THR HB12161 5.146 6.051 10.155 -0.3222 -0.8879 0.0611 170THR OG112162 5.105 6.227 10.065 -0.0046 0.3217 0.2110 170THR HG112163 5.090 6.277 10.146 0.8869 1.6853 -0.4285 170THR CG212164 5.071 6.023 9.957 0.3293 0.3699 0.3855 170THR HG2112165 5.168 6.043 9.907 -0.5922 -0.2094 -1.7484 170THR HG2212166 5.003 6.066 9.881 0.7443 -0.3520 -0.4194 170THR HG2312167 5.052 5.914 9.970 -0.3677 0.4078 -0.2865 170THR C12168 4.931 6.094 10.298 -0.2870 0.2778 0.6784 170THR O12169 4.885 6.196 10.352 0.2861 -0.5491 -0.5902 171GLY N12170 4.980 5.990 10.368 0.6620 -0.1484 0.1594 171GLY HN12171 5.002 5.912 10.311 -0.8760 -0.9609 0.6458 171GLY CA12172 4.995 5.983 10.514 0.5107 -0.6526 0.2372 171GLY HA112173 4.894 6.006 10.545 0.6458 1.6801 -0.8393 171GLY HA212174 5.069 6.049 10.558 0.3520 -0.5684 0.3781 171GLY C12175 5.035 5.848 10.560 -0.4951 0.2225 -0.2559 171GLY O12176 5.028 5.754 10.484 0.0809 0.4614 0.4209 172ASP N12177 5.080 5.834 10.682 0.0877 -0.4759 -0.1400 172ASP HN12178 5.110 5.914 10.732 -1.6571 -0.4276 0.9237 172ASP CA12179 5.083 5.715 10.760 0.3428 0.0160 0.4787 172ASP HA12180 5.142 5.646 10.701 -0.5797 1.4597 -2.3250 172ASP CB12181 5.154 5.728 10.903 0.5571 0.8021 -0.8028 172ASP HB112182 5.146 5.629 10.953 0.4985 1.9382 1.5981 172ASP HB212183 5.096 5.808 10.954 -0.3688 -1.7600 2.4921 172ASP CG12184 5.295 5.772 10.897 -0.5572 0.1577 -0.9037 172ASP OD112185 5.353 5.796 10.786 -0.0285 -0.7264 -0.1387 172ASP OD212186 5.352 5.774 11.010 0.1797 0.2157 -0.2492 172ASP C12187 4.943 5.658 10.775 -0.2471 -0.1694 -0.6095 172ASP O12188 4.855 5.722 10.828 -0.2016 -0.3706 -0.0730 173LEU N12189 4.926 5.530 10.733 -0.8188 -0.1089 0.4242 173LEU HN12190 4.999 5.486 10.681 -2.4284 -3.4893 0.8175 173LEU CA12191 4.818 5.447 10.769 0.7261 -0.1827 -0.2312 173LEU HA12192 4.721 5.490 10.752 -0.3703 -2.5603 -0.3293 173LEU CB12193 4.814 5.321 10.684 0.4028 0.1643 0.5992 173LEU HB112194 4.915 5.274 10.689 0.3047 -0.2247 -0.6794 173LEU HB212195 4.804 5.345 10.576 -0.1568 0.1296 0.6427 173LEU CG12196 4.711 5.212 10.705 0.0230 0.7075 -0.9313 173LEU HG12197 4.713 5.183 10.812 -1.5282 -0.1176 -1.0947 173LEU CD112198 4.572 5.258 10.669 -0.2442 -0.7768 -0.6383 173LEU HD1112199 4.508 5.168 10.655 -0.5863 -0.8030 0.8782 173LEU HD1212200 4.581 5.325 10.581 1.8594 0.9471 0.7977 173LEU HD1312201 4.530 5.313 10.756 -1.7787 -3.1316 0.2110 173LEU CD212202 4.751 5.086 10.624 0.8293 0.2314 0.0677 173LEU HD2112203 4.861 5.069 10.621 1.1174 1.9938 0.0503 173LEU HD2212204 4.703 5.076 10.524 0.1748 0.5254 0.3490 173LEU HD2312205 4.719 4.992 10.675 -0.5159 0.5643 -0.1286 173LEU C12206 4.822 5.422 10.924 -0.4645 -0.5441 -0.2538 173LEU O12207 4.929 5.414 10.980 0.5234 0.5521 0.6898 174GLU N12208 4.706 5.415 10.989 -0.3291 -0.0953 -0.2979 174GLU HN12209 4.620 5.425 10.940 0.1885 0.2840 -1.1616 174GLU CA12210 4.709 5.381 11.132 0.6412 0.3904 0.5585 174GLU HA12211 4.781 5.445 11.180 1.6903 -0.1724 -0.2348 174GLU CB12212 4.564 5.411 11.184 -0.5712 0.3011 0.1288 174GLU HB112213 4.549 5.363 11.283 -0.3206 -1.2447 -0.5588 174GLU HB212214 4.507 5.353 11.108 -1.0545 0.1220 0.6232 174GLU CG12215 4.510 5.554 11.182 -0.1839 0.3631 -0.1748 174GLU HG112216 4.503 5.576 11.073 0.1631 -2.5634 -0.8901 174GLU HG212217 4.570 5.633 11.231 -2.2316 0.7883 1.8328 174GLU CD12218 4.368 5.551 11.223 0.3816 0.3034 0.0855 174GLU OE112219 4.277 5.547 11.139 0.1902 0.5391 0.6009 174GLU OE212220 4.345 5.562 11.348 0.0846 0.1254 -0.2584 174GLU C12221 4.759 5.238 11.165 -0.0491 0.5122 -0.5041 174GLU O12222 4.732 5.146 11.089 -0.5536 0.1492 0.4820 175ASN N12223 4.830 5.221 11.282 -0.4848 0.1476 0.0459 175ASN HN12224 4.857 5.298 11.339 2.2174 -0.2292 -0.5615 175ASN CA12225 4.868 5.085 11.340 0.1133 -0.0056 0.4892 175ASN HA12226 4.904 5.122 11.435 0.0006 3.8652 -0.7715 175ASN CB12227 4.744 4.995 11.385 0.3077 -0.2276 -0.0137 175ASN HB112228 4.783 4.906 11.438 -0.6606 -1.9725 -2.0485 175ASN HB212229 4.713 4.948 11.289 0.9358 0.3927 -0.5368 175ASN CG12230 4.623 5.070 11.444 -0.6366 -0.2443 0.6545 175ASN OD112231 4.618 5.196 11.467 -0.1776 0.5159 -0.5717 175ASN ND212232 4.526 4.985 11.492 -0.3603 0.3914 0.1593 175ASN HD2112233 4.460 5.022 11.557 2.9687 2.2190 2.8509 175ASN HD2212234 4.523 4.895 11.448 1.3375 1.4850 -2.4734 175ASN C12235 4.970 5.006 11.260 0.1677 0.6095 0.3575 175ASN O12236 4.978 4.884 11.263 -0.1610 0.3023 0.1847 176THR N12237 5.052 5.075 11.178 0.3209 0.4486 0.1397 176THR HN12238 5.046 5.174 11.164 -1.7808 0.4723 0.9079 176THR CA12239 5.138 5.015 11.082 -0.2096 0.0100 0.1791 176THR HA12240 5.206 4.950 11.134 -2.5426 0.1477 3.7093 176THR CB12241 5.062 4.945 10.968 0.0618 0.3516 -0.3562 176THR HB12242 4.999 4.869 11.018 0.4671 0.3533 0.1704 176THR OG112243 5.148 4.864 10.880 0.5884 -0.1808 -0.3873 176THR HG112244 5.174 4.793 10.939 0.4339 0.5236 0.5586 176THR CG212245 4.985 5.038 10.878 -0.0808 0.8977 -0.4884 176THR HG2112246 5.055 5.107 10.827 0.4992 -0.4648 -1.6194 176THR HG2212247 4.909 5.100 10.931 0.6904 -0.6640 2.6924 176THR HG2312248 4.933 4.984 10.795 0.6414 -1.9507 0.7919 176THR C12249 5.213 5.138 11.021 -0.5559 0.1991 -0.0783 176THR O12250 5.169 5.253 11.036 -0.0212 -0.0733 -0.0327 177THR N12251 5.322 5.117 10.938 0.1648 0.9131 -0.3762 177THR HN12252 5.346 5.023 10.917 0.9230 0.8797 0.5716 177THR CA12253 5.403 5.232 10.903 0.0430 -0.5478 0.3270 177THR HA12254 5.390 5.317 10.968 -1.0398 2.2392 -3.2207 177THR CB12255 5.551 5.207 10.934 0.2319 -0.0073 0.6050 177THR HB12256 5.607 5.303 10.921 -0.2039 -0.0584 -2.1913 177THR OG112257 5.599 5.105 10.850 -0.4925 0.0975 -0.0408 177THR HG112258 5.679 5.075 10.894 -0.8369 -1.2654 -0.2899 177THR CG212259 5.576 5.152 11.081 0.0520 0.0852 0.2593 177THR HG2112260 5.515 5.204 11.159 -0.6739 -3.0937 1.9685 177THR HG2212261 5.683 5.157 11.112 0.1127 -1.3590 0.3490 177THR HG2312262 5.553 5.044 11.081 -1.5779 0.3647 -1.9109 177THR C12263 5.388 5.276 10.756 -0.3471 -0.3430 -0.2469 177THR O12264 5.455 5.368 10.704 0.2624 -0.0968 -0.5054 178LYS N12265 5.297 5.206 10.686 -0.6835 -0.2813 0.3406 178LYS HN12266 5.229 5.153 10.737 -1.9819 1.5960 0.7019 178LYS CA12267 5.275 5.225 10.546 -0.4240 0.2852 -0.1257 178LYS HA12268 5.370 5.210 10.496 -0.9069 -0.2408 -0.9072 178LYS CB12269 5.176 5.118 10.493 0.0400 -0.3583 -0.6026 178LYS HB112270 5.170 5.142 10.385 0.0076 0.1839 -0.4855 178LYS HB212271 5.076 5.124 10.540 0.4586 -3.6730 0.9657 178LYS CG12272 5.230 4.974 10.513 -0.3630 -0.0260 -0.3854 178LYS HG112273 5.238 4.962 10.623 -0.5912 0.4618 -0.3141 178LYS HG212274 5.335 4.975 10.475 0.3859 -0.0361 1.5678 178LYS CD12275 5.127 4.877 10.449 0.4724 0.5819 -0.4649 178LYS HD112276 5.127 4.899 10.340 1.2154 0.3880 -0.5152 178LYS HD212277 5.023 4.900 10.479 -0.9039 -3.0010 -1.9394 178LYS CE12278 5.160 4.736 10.469 -0.0350 -0.0563 -0.2749 178LYS HE112279 5.258 4.699 10.431 0.2119 1.0822 -0.7687 178LYS HE212280 5.089 4.671 10.412 1.1662 0.3610 -2.3646 178LYS NZ12281 5.157 4.709 10.615 0.7166 0.1490 -0.1444 178LYS HZ112282 5.228 4.769 10.661 3.7566 -3.3901 0.2579 178LYS HZ212283 5.184 4.609 10.620 2.2884 0.1670 -4.1958 178LYS HZ312284 5.057 4.713 10.644 0.9664 -0.6577 0.8840 178LYS C12285 5.225 5.369 10.510 -0.0453 -0.7620 0.5709 178LYS O12286 5.143 5.430 10.581 -0.7541 0.0149 -0.2289 179VAL N12287 5.271 5.425 10.395 -0.1707 0.1141 -0.6625 179VAL HN12288 5.340 5.373 10.346 0.4140 -2.1260 2.2307 179VAL CA12289 5.221 5.547 10.340 -0.3534 0.5212 -0.3751 179VAL HA12290 5.180 5.610 10.418 -0.8380 1.2525 -1.2111 179VAL CB12291 5.330 5.647 10.294 -0.1418 -0.5672 0.3173 179VAL HB12292 5.390 5.592 10.219 -1.7053 -0.7044 -0.8900 179VAL CG112293 5.272 5.772 10.225 -0.5032 -0.5916 -0.4082 179VAL HG1112294 5.344 5.848 10.187 -4.3771 3.4159 -0.5297 179VAL HG1212295 5.203 5.821 10.296 -0.7029 -1.0294 -0.2944 179VAL HG1312296 5.212 5.750 10.134 -0.5747 2.9275 -1.3684 179VAL CG212297 5.404 5.699 10.415 -0.6166 -0.3926 0.4670 179VAL HG2112298 5.459 5.615 10.462 1.0717 1.5893 2.2057 179VAL HG2212299 5.337 5.752 10.486 -0.3220 0.3758 0.1873 179VAL HG2312300 5.474 5.772 10.370 0.2770 -1.7438 -0.4264 179VAL C12301 5.118 5.523 10.238 0.1077 -0.2509 0.5726 179VAL O12302 5.141 5.453 10.139 -0.2640 0.0864 0.3189 180GLN N12303 4.996 5.581 10.259 -0.5109 0.5255 0.6163 180GLN HN12304 4.968 5.627 10.343 -0.7521 -1.3585 1.6007 180GLN CA12305 4.877 5.537 10.183 0.5917 -0.1413 -0.1746 180GLN HA12306 4.914 5.453 10.125 0.1007 -1.6020 1.5431 180GLN CB12307 4.764 5.502 10.285 0.4737 0.3430 -0.3221 180GLN HB112308 4.789 5.407 10.337 -1.2530 -0.3498 -0.6841 180GLN HB212309 4.686 5.470 10.212 0.2000 0.3027 -0.0120 180GLN CG12310 4.725 5.613 10.385 -0.2507 -0.4912 0.4105 180GLN HG112311 4.720 5.712 10.335 0.2913 -0.3394 0.6548 180GLN HG212312 4.802 5.603 10.465 1.2730 -1.2322 -1.0991 180GLN CD12313 4.588 5.581 10.447 0.3637 -0.1972 -0.3629 180GLN OE112314 4.509 5.504 10.390 -0.0048 0.8791 -0.7596 180GLN NE212315 4.562 5.641 10.569 0.2050 0.1856 0.9271 180GLN HE2112316 4.483 5.616 10.624 -1.0565 1.7563 -0.1002 180GLN HE2212317 4.605 5.731 10.573 -1.0554 0.9128 -0.8580 180GLN C12318 4.841 5.654 10.088 0.2589 0.1080 0.3086 180GLN O12319 4.839 5.770 10.131 -0.0097 0.2521 0.5063 181CYS N12320 4.813 5.630 9.956 -0.5882 0.9818 -0.1031 181CYS HN12321 4.808 5.540 9.913 -1.3165 0.6015 0.7428 181CYS CA12322 4.774 5.743 9.871 -0.1560 0.3839 0.8485 181CYS HA12323 4.784 5.839 9.918 0.2065 0.3428 0.8533 181CYS CB12324 4.829 5.742 9.733 0.0403 0.0580 0.7806 181CYS HB112325 4.799 5.840 9.691 -0.0990 -0.4565 -0.3474 181CYS HB212326 4.805 5.656 9.667 2.8195 1.5331 -2.4036 181CYS SG12327 5.015 5.748 9.735 0.3189 -0.4352 -0.0177 181CYS C12328 4.622 5.729 9.858 -0.2025 0.0723 0.1448 181CYS O12329 4.572 5.626 9.813 0.4923 -0.4452 -0.2218 182TYR N12330 4.547 5.830 9.900 0.4571 1.3137 -0.0108 182TYR HN12331 4.579 5.924 9.910 0.2237 1.3972 -0.0600 182TYR CA12332 4.402 5.819 9.910 0.7934 0.4780 -0.5149 182TYR HA12333 4.361 5.748 9.839 0.9278 0.4638 -0.5793 182TYR CB12334 4.367 5.766 10.051 0.7410 -0.3229 0.3064 182TYR HB112335 4.432 5.677 10.062 1.8202 0.6752 2.6712 182TYR HB212336 4.259 5.740 10.057 0.3983 1.1513 1.0393 182TYR CG12337 4.397 5.857 10.168 -0.0520 -0.5690 -0.2738 182TYR CD112338 4.529 5.867 10.224 0.2719 0.6109 0.8129 182TYR HD112339 4.611 5.826 10.167 -1.6473 0.0733 -1.6988 182TYR CE112340 4.552 5.932 10.343 -0.2895 -0.4952 0.2965 182TYR HE112341 4.652 5.939 10.381 -0.2745 1.3899 -0.0084 182TYR CZ12342 4.440 5.997 10.409 0.4078 -0.4287 0.0587 182TYR OH12343 4.457 6.078 10.526 -0.0384 0.2782 0.3423 182TYR HH12344 4.547 6.056 10.551 -0.6288 0.7286 3.2111 182TYR CD212345 4.290 5.911 10.246 0.4282 -0.0685 -0.2900 182TYR HD212346 4.191 5.879 10.215 0.1120 -0.2704 0.8660 182TYR CE212347 4.310 5.975 10.365 0.0487 -0.6695 0.1659 182TYR HE212348 4.220 5.997 10.420 1.0749 3.2628 0.5725 182TYR C12349 4.330 5.951 9.882 0.4430 0.4246 -0.7934 182TYR O12350 4.392 6.055 9.873 -0.2586 -0.0911 -0.0031 183MET N12351 4.198 5.939 9.852 -0.0292 0.0796 -0.4185 183MET HN12352 4.150 5.851 9.848 0.0595 -0.3504 3.8459 183MET CA12353 4.105 6.057 9.858 -0.0299 -0.3318 0.3232 183MET HA12354 4.145 6.143 9.807 -1.2557 0.3767 0.5024 183MET CB12355 3.967 6.029 9.790 0.2471 -0.0847 -0.0447 183MET HB112356 3.898 6.110 9.823 0.1796 1.0991 -2.7976 183MET HB212357 3.926 5.936 9.834 2.5761 -1.2635 -0.2031 183MET CG12358 3.967 6.037 9.630 0.1708 -0.5153 -0.4860 183MET HG112359 3.869 6.008 9.587 -0.7005 0.1087 0.9890 183MET HG212360 4.046 5.964 9.601 1.5555 -0.0522 1.7824 183MET SD12361 4.015 6.196 9.564 -0.0825 -0.2223 -0.4400 183MET CE12362 3.859 6.280 9.570 -0.3891 -0.0194 0.1481 183MET HE112363 3.840 6.298 9.678 1.1515 1.5433 0.2060 183MET HE212364 3.783 6.212 9.527 0.1073 0.9380 -2.3903 183MET HE312365 3.861 6.382 9.526 3.0306 -0.0796 -0.1439 183MET C12366 4.078 6.101 10.001 0.9872 -0.5466 -0.4608 183MET O12367 4.047 6.024 10.084 -0.1417 0.0410 -0.5236 184ASP N12368 4.086 6.241 10.027 0.1432 -1.0513 -0.3057 184ASP HN12369 4.101 6.306 9.952 -2.1711 0.6496 0.5759 184ASP CA12370 4.060 6.302 10.154 -0.0394 -0.2640 0.0480 184ASP HA12371 4.005 6.228 10.210 -0.9264 -0.2745 -0.8103 184ASP CB12372 4.193 6.346 10.220 -0.0991 -0.7353 1.1037 184ASP HB112373 4.242 6.422 10.155 -0.2568 -2.9966 -1.8920 184ASP HB212374 4.256 6.257 10.238 -0.4640 -1.0512 0.8354 184ASP CG12375 4.175 6.420 10.346 -0.2103 -0.0311 -0.4921 184ASP OD112376 4.279 6.475 10.394 0.0787 0.3132 0.0462 184ASP OD212377 4.066 6.431 10.407 0.1664 -0.2208 0.1798 184ASP C12378 3.963 6.416 10.128 0.0818 -0.5927 0.6643 184ASP O12379 3.990 6.511 10.049 -0.2357 -0.2274 0.7041 185TYR N12380 3.850 6.408 10.192 0.6881 0.3466 -0.3345 185TYR HN12381 3.847 6.323 10.245 -0.3902 -1.3315 -2.9102 185TYR CA12382 3.733 6.494 10.169 -0.4082 0.3683 -0.1071 185TYR HA12383 3.741 6.546 10.075 -0.9466 0.8557 0.1100 185TYR CB12384 3.606 6.407 10.146 -0.0428 -0.1423 0.0219 185TYR HB112385 3.521 6.478 10.130 1.0551 0.5978 -3.4337 185TYR HB212386 3.580 6.338 10.229 0.3226 -1.4787 -0.9400 185TYR CG12387 3.619 6.309 10.025 -0.2340 -0.0277 -0.4931 185TYR CD112388 3.582 6.358 9.904 -0.1401 -0.5129 -0.3404 185TYR HD112389 3.537 6.456 9.894 -1.5737 -0.9021 1.6470 185TYR CE112390 3.587 6.280 9.792 -0.0906 0.0858 0.2057 185TYR HE112391 3.554 6.312 9.694 0.3166 -0.9105 -0.2808 185TYR CZ12392 3.614 6.140 9.807 0.0190 -0.0179 -0.8895 185TYR OH12393 3.598 6.046 9.699 -0.2159 0.1761 0.4102 185TYR HH12394 3.565 6.105 9.631 2.9966 0.9130 -0.7098 185TYR CD212395 3.655 6.179 10.041 -0.5656 0.1221 0.0539 185TYR HD212396 3.677 6.146 10.141 -1.3858 2.8792 1.2341 185TYR CE212397 3.657 6.091 9.926 0.6071 0.2042 -0.6286 185TYR HE212398 3.679 5.986 9.939 0.5221 0.5456 3.5067 185TYR C12399 3.709 6.589 10.288 -0.0372 0.8406 1.1676 185TYR O12400 3.603 6.646 10.303 -0.1672 0.3639 -0.2315 186SER N12401 3.812 6.610 10.366 0.0740 0.7857 -0.2696 186SER HN12402 3.897 6.559 10.354 -1.6935 -2.6169 0.5477 186SER CA12403 3.810 6.702 10.478 -0.1257 0.8022 -0.1420 186SER HA12404 3.713 6.691 10.524 -1.8556 -3.1172 -4.0304 186SER CB12405 3.907 6.672 10.597 -0.7473 -0.2972 -0.2289 186SER HB112406 3.880 6.579 10.650 1.5852 -0.9006 -0.0187 186SER HB212407 3.895 6.753 10.672 -1.1606 1.2200 -1.8465 186SER OG12408 4.041 6.663 10.552 -0.6407 0.1886 -0.5168 186SER HG112409 4.058 6.583 10.501 1.0753 0.2784 -0.1573 186SER C12410 3.834 6.841 10.424 0.9990 -0.3579 0.0467 186SER O12411 3.945 6.888 10.395 0.0738 0.4394 0.0717 187MET N12412 3.727 6.923 10.397 0.0584 0.4957 0.0334 187MET HN12413 3.636 6.888 10.418 -1.1570 1.7054 -2.7368 187MET CA12414 3.742 7.062 10.378 0.0393 -0.4080 0.1576 187MET HA12415 3.828 7.079 10.315 -0.8602 -2.3491 -1.7280 187MET CB12416 3.629 7.112 10.295 0.1475 -1.0478 0.2376 187MET HB112417 3.651 7.218 10.268 0.1554 -0.1301 3.4657 187MET HB212418 3.535 7.129 10.351 -1.8582 1.3941 -3.4713 187MET CG12419 3.599 7.033 10.165 0.3282 -0.1785 -0.3309 187MET HG112420 3.534 7.103 10.109 2.8809 0.8436 -2.2021 187MET HG212421 3.533 6.946 10.185 1.7414 -0.8564 1.7808 187MET SD12422 3.743 6.992 10.053 0.1542 0.2712 -0.0720 187MET CE12423 3.813 7.164 10.041 0.5339 -0.3548 -0.1382 187MET HE112424 3.731 7.230 10.006 -0.1622 -0.8771 0.4725 187MET HE212425 3.901 7.175 9.974 0.7613 0.7308 0.3055 187MET HE312426 3.847 7.202 10.140 -0.5901 -0.2848 0.2364 187MET C12427 3.747 7.138 10.511 -1.1737 0.9008 0.0821 187MET O12428 3.671 7.113 10.606 0.6270 0.9088 -0.0260 188VAL N12429 3.851 7.225 10.531 0.0930 -0.2970 0.2765 188VAL HN12430 3.913 7.256 10.459 1.1691 -0.5274 1.0952 188VAL CA12431 3.882 7.294 10.658 0.4704 -0.3594 -1.0569 188VAL HA12432 3.879 7.212 10.729 0.5015 0.2765 -0.3156 188VAL CB12433 4.015 7.366 10.653 0.1627 -0.3463 0.3605 188VAL HB12434 4.015 7.431 10.562 0.6166 1.9655 1.9285 188VAL CG112435 4.044 7.428 10.792 0.3921 0.8162 0.3090 188VAL HG1112436 4.008 7.533 10.798 1.0335 0.9816 1.6002 188VAL HG1212437 4.155 7.420 10.798 0.4795 -0.3156 -1.9323 188VAL HG1312438 4.007 7.361 10.872 -0.3340 -1.8558 -2.1293 188VAL CG212439 4.123 7.260 10.632 -0.0387 0.2692 -0.4411 188VAL HG2112440 4.150 7.224 10.733 1.2014 2.5214 0.1088 188VAL HG2212441 4.216 7.301 10.587 -0.5481 1.9085 -0.0670 188VAL HG2312442 4.097 7.172 10.569 -0.3812 0.3431 -0.4069 188VAL C12443 3.775 7.392 10.706 0.1116 0.3568 0.3068 188VAL O12444 3.731 7.485 10.637 -0.2539 0.3487 -0.3518 189ALA N12445 3.730 7.372 10.832 -0.3443 -0.1592 -0.3294 189ALA HN12446 3.776 7.305 10.891 -0.0177 0.5687 0.2653 189ALA CA12447 3.651 7.461 10.924 -0.0653 -0.7121 -0.6976 189ALA HA12448 3.652 7.408 11.018 0.9722 -0.5551 -0.6101 189ALA CB12449 3.724 7.598 10.959 -0.3221 -0.1460 0.1176 189ALA HB112450 3.824 7.592 11.007 0.0603 2.0652 -0.2903 189ALA HB212451 3.659 7.655 11.028 -0.6343 -1.6100 1.0686 189ALA HB312452 3.743 7.657 10.867 1.2460 0.5455 0.8496 189ALA C12453 3.505 7.471 10.871 0.0739 0.3812 0.3188 189ALA O12454 3.424 7.559 10.897 -0.1051 -0.1639 -0.2446 190THR N12455 3.465 7.367 10.800 0.4769 -0.4422 0.9274 190THR HN12456 3.522 7.285 10.797 -0.0315 -0.7905 0.7151 190THR CA12457 3.339 7.353 10.726 0.3074 -0.1003 -0.2787 190THR HA12458 3.324 7.447 10.676 -1.4106 -0.5678 -0.6909 190THR CB12459 3.346 7.248 10.614 -0.3028 0.7210 -0.3108 190THR HB12460 3.448 7.244 10.569 -0.8594 -0.4591 -1.5557 190THR OG112461 3.253 7.268 10.510 0.3630 0.0907 -0.1785 190THR HG112462 3.269 7.190 10.456 1.4552 0.7801 -0.9068 190THR CG212463 3.313 7.111 10.666 -0.4575 -0.0789 -0.4511 190THR HG2112464 3.349 7.036 10.592 1.5542 0.5754 -0.2220 190THR HG2212465 3.206 7.097 10.692 0.0779 -0.4746 1.7337 190THR HG2312466 3.365 7.090 10.762 2.0940 -0.8915 -1.9034 190THR C12467 3.220 7.338 10.812 -1.0406 -0.4895 -0.2342 190THR O12468 3.225 7.280 10.917 0.2542 0.0195 0.0160 191VAL N12469 3.112 7.405 10.777 0.3367 -0.0244 -0.0512 191VAL HN12470 3.102 7.479 10.712 -2.2691 0.3403 0.6493 191VAL CA12471 2.979 7.360 10.831 -0.1401 0.0657 -0.9899 191VAL HA12472 2.991 7.320 10.931 -1.9431 -1.6261 -1.3939 191VAL CB12473 2.884 7.478 10.846 0.5917 0.2573 -0.3848 191VAL HB12474 2.932 7.574 10.875 -0.0079 0.9949 -1.7377 191VAL CG112475 2.834 7.501 10.702 0.3050 0.4056 0.3407 191VAL HG1112476 2.766 7.420 10.667 1.6179 0.6546 -3.1179 191VAL HG1212477 2.915 7.491 10.628 -1.7349 -4.0173 -1.7016 191VAL HG1312478 2.774 7.594 10.697 -1.6669 -0.8689 -1.9574 191VAL CG212479 2.772 7.455 10.953 0.1079 -0.5946 0.3791 191VAL HG2112480 2.705 7.376 10.913 -1.3379 2.0532 -2.9350 191VAL HG2212481 2.719 7.553 10.959 0.9430 0.1163 -2.5725 191VAL HG2312482 2.802 7.436 11.058 -1.4926 -1.8759 0.6519 191VAL C12483 2.914 7.239 10.776 -0.4746 0.3982 -0.1167 191VAL O12484 2.831 7.178 10.847 -0.5140 0.7328 0.1838 192SER N12485 2.948 7.203 10.651 0.9668 0.6407 -0.1480 192SER HN12486 3.009 7.259 10.595 -0.8623 0.3632 -2.5780 192SER CA12487 2.898 7.074 10.593 -0.1530 -0.9248 1.1203 192SER HA12488 2.803 7.090 10.543 0.2605 1.3442 0.9591 192SER CB12489 2.980 7.068 10.461 0.2758 0.4156 0.1398 192SER HB112490 3.088 7.058 10.485 0.0320 -1.2909 0.6822 192SER HB212491 2.978 7.162 10.403 -0.6343 0.6283 0.4895 192SER OG12492 2.955 6.951 10.384 -0.2417 -0.3381 -0.5957 192SER HG112493 2.869 6.960 10.343 -0.5025 -0.2140 -0.0279 192SER C12494 2.891 6.938 10.671 -0.1314 0.1652 -0.0172 192SER O12495 2.970 6.910 10.761 0.6971 -0.0706 0.5356 193SER N12496 2.794 6.845 10.627 0.0233 -0.0173 0.2852 193SER HN12497 2.740 6.867 10.546 1.3659 -0.3229 -0.7331 193SER CA12498 2.787 6.708 10.674 -0.1862 -0.2577 0.0412 193SER HA12499 2.849 6.696 10.762 -0.3155 -0.5864 0.0873 193SER CB12500 2.641 6.673 10.710 0.5028 0.3874 0.0452 193SER HB112501 2.613 6.732 10.799 -2.6471 -1.3746 0.3459 193SER HB212502 2.620 6.575 10.758 -0.1458 0.4207 -0.1569 193SER OG12503 2.556 6.690 10.595 0.2866 0.3406 0.6226 193SER HG112504 2.532 6.783 10.587 -0.5923 0.1221 0.5342 193SER C12505 2.854 6.619 10.568 0.1078 -0.9675 -0.1640 193SER O12506 2.838 6.502 10.571 0.5630 0.1658 -0.1593 194GLU N12507 2.944 6.677 10.479 0.3304 -0.1792 -0.2635 194GLU HN12508 2.949 6.776 10.470 0.4549 -0.1020 0.5469 194GLU CA12509 3.039 6.601 10.402 -0.2966 0.2676 0.3357 194GLU HA12510 3.108 6.679 10.373 -0.9953 1.0711 0.7862 194GLU CB12511 3.128 6.510 10.487 -0.7450 0.5828 -0.1144 194GLU HB112512 3.220 6.476 10.436 0.6342 0.8877 2.0444 194GLU HB212513 3.073 6.422 10.525 2.4068 -0.9143 1.2324 194GLU CG12514 3.185 6.598 10.599 -0.1105 0.1884 -0.6759 194GLU HG112515 3.114 6.631 10.678 1.5364 1.7633 0.2246 194GLU HG212516 3.235 6.687 10.557 -3.0997 0.4964 -4.1203 194GLU CD12517 3.294 6.513 10.678 0.5244 -0.8099 -0.4258 194GLU OE112518 3.407 6.563 10.692 0.0802 -0.1600 -0.3478 194GLU OE212519 3.253 6.409 10.732 0.1108 0.0439 0.4769 194GLU C12520 2.982 6.546 10.276 -0.5882 0.2670 0.0614 194GLU O12521 3.028 6.568 10.167 0.2138 0.1713 0.9185 195TRP N12522 2.879 6.458 10.289 0.2076 0.1716 0.1668 195TRP HN12523 2.832 6.448 10.377 -0.5542 -0.3059 -0.2870 195TRP CA12524 2.839 6.369 10.186 0.4238 0.4535 -0.4514 195TRP HA12525 2.920 6.305 10.154 0.5677 0.7774 -0.7387 195TRP CB12526 2.729 6.271 10.234 0.3602 0.0152 -0.3703 195TRP HB112527 2.783 6.202 10.303 2.0466 2.2012 0.6236 195TRP HB212528 2.700 6.211 10.146 -2.8008 1.1660 -0.2381 195TRP CG12529 2.614 6.333 10.310 -0.7660 0.2698 -0.0337 195TRP CD112530 2.612 6.334 10.443 0.4077 0.3952 -0.0632 195TRP HD112531 2.676 6.276 10.508 1.0975 -0.9696 -1.9035 195TRP NE112532 2.496 6.401 10.486 0.0356 -0.2440 -0.5951 195TRP HE112533 2.489 6.425 10.580 1.0712 0.0213 -0.5752 195TRP CE212534 2.418 6.434 10.378 0.2845 -0.5058 -0.8487 195TRP CD212535 2.489 6.391 10.265 -0.2154 -0.3746 0.1337 195TRP CE312536 2.427 6.403 10.140 -0.3091 0.2381 0.5275 195TRP HE312537 2.473 6.353 10.056 0.0079 -1.1549 1.4975 195TRP CZ312538 2.309 6.476 10.128 0.3472 -0.1249 0.5530 195TRP HZ312539 2.262 6.507 10.036 0.2614 1.8240 1.2096 195TRP CZ212540 2.293 6.503 10.375 -0.5022 -0.1764 -0.4916 195TRP HZ212541 2.240 6.535 10.464 1.9650 1.3465 0.5358 195TRP CH212542 2.246 6.525 10.245 -0.2994 0.1615 -0.1346 195TRP HH212543 2.150 6.573 10.235 -0.5324 0.3751 2.5575 195TRP C12544 2.783 6.437 10.052 -0.2500 -0.2048 -0.2427 195TRP O12545 2.805 6.384 9.944 0.0855 -0.3581 -0.4866 196ALA N12546 2.705 6.550 10.055 -0.0192 -0.2800 -0.9265 196ALA HN12547 2.696 6.586 10.148 -1.3211 1.5271 -1.7026 196ALA CA12548 2.622 6.598 9.950 -0.2713 -0.2511 0.5957 196ALA HA12549 2.558 6.516 9.920 1.8085 -1.3887 -1.0124 196ALA CB12550 2.542 6.724 10.000 -0.0918 0.5142 0.0931 196ALA HB112551 2.455 6.746 9.935 -1.1510 -0.5411 1.1173 196ALA HB212552 2.603 6.815 10.017 0.4920 0.0459 0.5611 196ALA HB312553 2.491 6.678 10.087 -1.4652 0.5643 -0.6677 196ALA C12554 2.694 6.629 9.823 -1.1248 -0.0365 0.1891 196ALA O12555 2.668 6.594 9.711 -0.5993 0.7133 0.0511 197TRP N12556 2.809 6.702 9.841 0.0530 0.4889 -0.4529 197TRP HN12557 2.836 6.731 9.933 0.4299 1.9403 -0.9977 197TRP CA12558 2.898 6.744 9.738 -0.0518 0.0178 -0.3936 197TRP HA12559 2.836 6.786 9.660 -2.6507 -0.3139 1.3625 197TRP CB12560 3.001 6.849 9.782 0.1183 0.0338 0.6726 197TRP HB112561 2.941 6.941 9.800 -1.9054 -0.9225 -0.8356 197TRP HB212562 3.057 6.879 9.691 0.3857 -2.0996 0.0733 197TRP CG12563 3.102 6.825 9.892 0.1914 -0.1166 -0.0313 197TRP CD112564 3.087 6.846 10.025 -0.1371 -0.1482 -0.5875 197TRP HD112565 2.994 6.886 10.063 0.4024 1.2407 -0.6712 197TRP NE112566 3.203 6.816 10.093 -0.6080 0.0167 -0.2824 197TRP HE112567 3.231 6.789 10.182 0.4052 1.4181 -0.1379 197TRP CE212568 3.298 6.774 10.001 0.2767 0.8851 0.5036 197TRP CD212569 3.239 6.784 9.869 -0.6583 0.4005 -1.2421 197TRP CE312570 3.320 6.746 9.761 0.4116 -0.9620 0.8406 197TRP HE312571 3.282 6.739 9.661 0.3305 -2.3006 0.9576 197TRP CZ312572 3.458 6.719 9.780 0.3514 -0.4285 -0.1534 197TRP HZ312573 3.515 6.684 9.695 -2.1568 0.2083 -2.2081 197TRP CZ212574 3.429 6.742 10.020 -0.0569 0.2943 -0.0653 197TRP HZ212575 3.459 6.728 10.123 -0.6033 1.1695 0.2206 197TRP CH212576 3.513 6.719 9.913 0.1321 -0.5800 -0.2649 197TRP HH212577 3.616 6.689 9.919 0.0508 -0.7113 0.6095 197TRP C12578 2.970 6.624 9.687 -0.2846 0.2397 0.6194 197TRP O12579 3.004 6.610 9.571 -0.3826 0.6174 0.4679 198GLU N12580 2.999 6.527 9.772 -0.0586 0.1144 -0.1111 198GLU HN12581 2.979 6.535 9.869 2.3853 -0.8626 0.5612 198GLU CA12582 3.060 6.400 9.726 -0.1950 -0.2525 -0.2170 198GLU HA12583 3.156 6.424 9.683 0.1602 0.9492 1.1603 198GLU CB12584 3.113 6.315 9.845 0.7523 0.3298 0.6876 198GLU HB112585 3.165 6.227 9.802 1.6690 1.3098 -0.2688 198GLU HB212586 3.033 6.269 9.906 0.8861 1.3159 1.6483 198GLU CG12587 3.214 6.391 9.935 -0.1903 -0.0614 0.3891 198GLU HG112588 3.166 6.487 9.964 1.0459 0.6552 0.1286 198GLU HG212589 3.307 6.399 9.874 -1.8832 0.4379 -2.2589 198GLU CD12590 3.240 6.312 10.075 -0.1616 0.0668 -0.2207 198GLU OE112591 3.214 6.194 10.088 0.5958 -0.2289 0.1080 198GLU OE212592 3.283 6.389 10.182 -0.0764 0.0807 0.3411 198GLU HE212593 3.305 6.336 10.259 -0.1190 -0.4855 -0.0299 198GLU C12594 2.981 6.320 9.632 0.0753 -0.6384 -0.1301 198GLU O12595 3.042 6.273 9.535 0.0370 0.2923 -0.3887 199VAL N12596 2.857 6.306 9.655 -0.7133 0.0191 0.0632 199VAL HN12597 2.815 6.348 9.735 0.6103 -1.2387 1.4783 199VAL CA12598 2.762 6.247 9.566 -0.3119 0.1675 -0.2820 199VAL HA12599 2.797 6.148 9.539 -0.1362 0.1065 0.1589 199VAL CB12600 2.624 6.226 9.626 0.5226 0.8874 0.0535 199VAL HB12601 2.581 6.321 9.663 -1.7183 -0.6713 1.7176 199VAL CG112602 2.523 6.160 9.527 -0.2140 -0.0614 0.2923 199VAL HG1112603 2.430 6.133 9.582 -0.6968 2.8793 1.0963 199VAL HG1212604 2.575 6.067 9.495 1.3248 0.2351 1.7792 199VAL HG1312605 2.503 6.230 9.444 1.5137 1.2991 0.9616 199VAL CG212606 2.639 6.140 9.751 0.5340 0.3555 0.2100 199VAL HG2112607 2.684 6.043 9.721 -0.7764 0.4697 -2.4260 199VAL HG2212608 2.543 6.114 9.801 -0.0752 1.4085 -0.3714 199VAL HG2312609 2.690 6.197 9.832 0.0231 0.4041 0.4981 199VAL C12610 2.752 6.319 9.437 -0.3089 0.5390 -0.5354 199VAL O12611 2.754 6.259 9.334 0.3612 0.3953 0.5597 200GLY N12612 2.744 6.448 9.445 -0.0846 0.1306 0.3150 200GLY HN12613 2.726 6.479 9.538 -1.0662 0.3901 0.0541 200GLY CA12614 2.750 6.544 9.336 0.4784 -0.1310 0.1265 200GLY HA112615 2.753 6.642 9.383 -2.2469 -1.2485 3.0076 200GLY HA212616 2.669 6.525 9.267 1.4647 1.3196 -1.5249 200GLY C12617 2.865 6.534 9.248 -0.6572 0.4671 -0.7526 200GLY O12618 2.850 6.518 9.126 0.5901 -0.4986 0.7863 201LEU N12619 2.992 6.544 9.298 0.2207 -0.1363 0.2293 201LEU HN12620 3.002 6.561 9.396 -1.2573 0.5096 0.2894 201LEU CA12621 3.119 6.504 9.237 0.0166 -0.2104 -0.3913 201LEU HA12622 3.139 6.574 9.157 -0.4418 0.0397 -0.2879 201LEU CB12623 3.237 6.515 9.345 0.5781 0.1953 0.2472 201LEU HB112624 3.204 6.447 9.427 0.8415 0.7194 0.7956 201LEU HB212625 3.253 6.618 9.382 1.5195 0.4744 -0.8824 201LEU CG12626 3.382 6.472 9.291 0.5812 -0.5789 -0.4623 201LEU HG12627 3.380 6.362 9.284 0.0320 -0.9684 3.6345 201LEU CD112628 3.398 6.535 9.153 0.0359 -0.9032 0.6949 201LEU HD1112629 3.496 6.498 9.117 1.2909 1.9530 0.8687 201LEU HD1212630 3.402 6.646 9.157 -1.9437 -0.7204 -1.0364 201LEU HD1312631 3.322 6.515 9.075 1.2281 3.0317 -1.7990 201LEU CD212632 3.498 6.514 9.389 0.6740 -0.4090 0.6854 201LEU HD2112633 3.501 6.623 9.409 -2.7858 -0.2593 0.9752 201LEU HD2212634 3.593 6.473 9.350 0.3644 1.0723 -1.7988 201LEU HD2312635 3.474 6.467 9.487 1.9618 -0.3064 1.0691 201LEU C12636 3.117 6.360 9.183 0.3625 0.4120 0.3156 201LEU O12637 3.155 6.337 9.070 -0.4188 -0.0873 -0.3080 202GLY N12638 3.070 6.260 9.256 0.0061 -0.1943 0.2986 202GLY HN12639 3.029 6.274 9.346 -2.1841 -1.6565 -0.3878 202GLY CA12640 3.043 6.121 9.215 -0.7578 -0.1746 -1.0429 202GLY HA112641 2.983 6.079 9.294 -0.5244 -0.6781 -1.1319 202GLY HA212642 3.140 6.077 9.201 0.0327 0.3171 1.9896 202GLY C12643 2.962 6.099 9.090 -0.2307 0.3885 0.6441 202GLY O12644 3.004 6.033 8.996 -0.2771 -0.4242 0.0825 203VAL N12645 2.838 6.144 9.087 -0.2404 -0.0387 0.1616 203VAL HN12646 2.802 6.179 9.173 -0.4283 0.6691 -0.1979 203VAL CA12647 2.748 6.138 8.974 -0.7587 0.0669 -0.1536 203VAL HA12648 2.747 6.037 8.938 0.4738 -0.7059 1.8351 203VAL CB12649 2.607 6.195 9.009 -0.4836 0.4564 0.4595 203VAL HB12650 2.616 6.301 9.042 -0.9039 0.3888 0.7960 203VAL CG112651 2.512 6.183 8.888 -0.5622 -1.0226 0.2826 203VAL HG1112652 2.526 6.084 8.840 1.3110 0.6199 -2.9072 203VAL HG1212653 2.541 6.253 8.807 1.0628 1.0876 2.5459 203VAL HG1312654 2.408 6.200 8.923 -0.7394 0.4938 -0.9038 203VAL CG212655 2.542 6.110 9.127 0.3481 0.1673 -0.5151 203VAL HG2112656 2.524 6.002 9.103 -0.6540 -0.3435 2.1550 203VAL HG2212657 2.444 6.152 9.156 0.5281 0.7458 -0.7489 203VAL HG2312658 2.602 6.108 9.221 -1.2852 0.1510 0.5797 203VAL C12659 2.806 6.218 8.856 -0.4331 -0.2117 -0.4390 203VAL O12660 2.800 6.182 8.735 0.5100 -0.2590 -0.4928 204SER N12661 2.865 6.338 8.883 -0.4298 -0.2656 -0.0695 204SER HN12662 2.866 6.377 8.975 -2.2115 -0.4344 0.0521 204SER CA12663 2.919 6.414 8.773 0.1417 -0.1554 0.7103 204SER HA12664 2.840 6.429 8.701 -1.4320 1.2988 2.6137 204SER CB12665 2.967 6.559 8.805 -0.1904 -0.4702 -0.8730 204SER HB112666 2.990 6.624 8.718 -0.1902 -0.9367 -1.2209 204SER HB212667 3.047 6.560 8.882 -1.6691 -0.9786 0.7507 204SER OG12668 2.863 6.638 8.868 -0.5510 0.0884 -0.3661 204SER HG112669 2.846 6.591 8.950 -0.0217 -0.3808 -0.5210 204SER C12670 3.040 6.352 8.705 0.4292 -0.0262 -0.8708 204SER O12671 3.055 6.366 8.586 0.3567 0.1203 -0.0474 205SER N12672 3.132 6.295 8.788 0.0477 -0.9010 0.3856 205SER HN12673 3.133 6.311 8.886 -0.6308 3.3864 -0.0794 205SER CA12674 3.250 6.225 8.741 0.0700 0.2884 -0.1263 205SER HA12675 3.316 6.292 8.688 0.2847 1.3095 1.3727 205SER CB12676 3.333 6.171 8.857 -0.8081 0.0157 0.2640 205SER HB112677 3.413 6.106 8.814 -2.7383 -1.5404 -1.1893 205SER HB212678 3.257 6.115 8.916 -1.0688 -0.1263 -0.1976 205SER OG12679 3.390 6.274 8.937 -0.0110 0.0929 -0.2936 205SER HG112680 3.318 6.297 8.996 1.8593 -0.4937 2.3725 205SER C12681 3.209 6.111 8.650 -0.7436 0.0232 -0.0490 205SER O12682 3.267 6.097 8.543 0.8198 -0.2400 0.6728 206THR N12683 3.102 6.034 8.686 0.6320 0.7826 0.8932 206THR HN12684 3.068 6.057 8.777 3.2683 3.6822 1.3355 206THR CA12685 3.051 5.925 8.595 0.0360 -0.4396 0.2187 206THR HA12686 3.135 5.859 8.583 2.8855 2.5907 1.8852 206THR CB12687 2.948 5.845 8.673 0.7981 0.4632 -0.3317 206THR HB12688 2.872 5.910 8.722 1.2743 -0.5019 1.8108 206THR OG112689 3.020 5.759 8.767 -0.4463 0.8897 -0.0819 206THR HG112690 2.962 5.682 8.773 0.6217 -0.1286 -1.9457 206THR CG212691 2.869 5.745 8.587 0.4139 -0.6347 -0.6229 206THR HG2112692 2.796 5.689 8.649 0.4617 0.8544 0.8333 206THR HG2212693 2.920 5.666 8.527 0.9344 -0.6615 -0.1548 206THR HG2312694 2.811 5.806 8.514 -0.3508 2.1067 2.0573 206THR C12695 2.996 5.982 8.459 0.0816 0.2142 0.2606 206THR O12696 3.014 5.928 8.352 0.0178 0.3395 -0.6726 207THR N12697 2.922 6.095 8.473 -0.6000 0.2189 -0.3878 207THR HN12698 2.919 6.135 8.565 0.8407 -3.1729 1.2968 207THR CA12699 2.854 6.161 8.365 0.0992 -0.0884 0.3494 207THR HA12700 2.781 6.092 8.324 -0.7790 0.8282 0.3527 207THR CB12701 2.767 6.276 8.406 -0.5372 0.4069 0.0038 207THR HB12702 2.825 6.352 8.463 -1.6851 0.8759 0.5847 207THR OG112703 2.670 6.232 8.499 0.1970 0.4813 0.2086 207THR HG112704 2.709 6.203 8.581 0.4000 1.2244 0.3853 207THR CG212705 2.710 6.366 8.293 -0.4918 0.2846 -0.0950 207THR HG2112706 2.635 6.435 8.338 0.7064 0.9292 0.9878 207THR HG2212707 2.653 6.302 8.223 1.2088 0.0672 -1.3338 207THR HG2312708 2.784 6.423 8.234 -1.2256 -0.2643 -1.5903 207THR C12709 2.942 6.207 8.248 -0.5960 -0.6094 0.2290 207THR O12710 2.917 6.186 8.132 0.8330 0.2405 -0.4483 208VAL N12711 3.052 6.278 8.282 0.3993 0.4819 -0.7486 208VAL HN12712 3.068 6.316 8.373 1.5578 -0.3972 -0.5670 208VAL CA12713 3.139 6.335 8.184 -0.5187 -0.0636 -0.2274 208VAL HA12714 3.078 6.361 8.099 -1.7033 -0.9410 0.3210 208VAL CB12715 3.212 6.450 8.250 -0.5212 -0.4958 0.1742 208VAL HB12716 3.278 6.414 8.331 1.9974 1.8697 -0.6851 208VAL CG112717 3.301 6.522 8.137 0.7678 0.2983 -0.0786 208VAL HG1112718 3.243 6.542 8.045 -0.2808 -0.1008 0.4791 208VAL HG1212719 3.375 6.444 8.107 -0.9653 -2.2486 1.7725 208VAL HG1312720 3.350 6.614 8.176 0.6338 -0.1003 1.0841 208VAL CG212721 3.123 6.571 8.307 0.1962 0.3196 -0.1092 208VAL HG2112722 3.056 6.618 8.232 0.3300 -0.6756 -0.8721 208VAL HG2212723 3.193 6.648 8.346 -0.4057 1.3159 -0.9541 208VAL HG2312724 3.054 6.528 8.382 -0.6770 0.0745 -1.0310 208VAL C12725 3.244 6.226 8.142 0.5108 -0.2239 0.9325 208VAL O12726 3.293 6.216 8.027 0.2254 -0.8174 -0.0019 209GLY N12727 3.283 6.149 8.237 0.5225 -0.0175 -0.0885 209GLY HN12728 3.243 6.168 8.327 0.5429 -1.6712 0.3128 209GLY CA12729 3.369 6.029 8.233 -0.9803 -0.8382 -0.0674 209GLY HA112730 3.365 5.990 8.334 -3.4128 -1.0108 -0.1870 209GLY HA212731 3.465 6.067 8.203 -1.7029 0.2875 -1.0176 209GLY C12732 3.331 5.914 8.139 -1.2755 0.5149 -0.3315 209GLY O12733 3.414 5.873 8.061 -0.1445 -0.0051 -0.1142 210PHE N12734 3.210 5.856 8.160 -0.6039 -0.9403 -0.2032 210PHE HN12735 3.152 5.890 8.234 1.1581 -1.1054 1.3383 210PHE CA12736 3.161 5.751 8.080 0.2393 0.3451 0.3610 210PHE HA12737 3.239 5.698 8.027 0.9330 0.7116 0.9784 210PHE CB12738 3.100 5.640 8.169 0.0900 0.6372 -0.1934 210PHE HB112739 3.032 5.678 8.247 0.9401 1.1687 0.3087 210PHE HB212740 3.185 5.593 8.223 0.2312 -0.0617 -0.9970 210PHE CG12741 3.035 5.534 8.085 0.6118 -0.4008 0.0539 210PHE CD112742 2.890 5.520 8.081 -0.1719 -0.1398 -0.6563 210PHE HD112743 2.828 5.589 8.136 -0.6961 -1.6769 0.7719 210PHE CE112744 2.838 5.430 7.989 0.1563 -0.1627 0.5054 210PHE HE112745 2.731 5.428 7.975 0.4260 -0.0040 -2.1664 210PHE CZ12746 2.920 5.333 7.926 0.0063 -0.3853 -0.3096 210PHE HZ12747 2.872 5.267 7.855 -2.1642 1.6699 -0.9080 210PHE CD212748 3.117 5.448 8.020 -0.2845 -0.1245 0.2009 210PHE HD212749 3.223 5.450 8.041 0.0688 -2.0091 -1.1236 210PHE CE212750 3.059 5.346 7.943 -0.0896 -0.0860 -0.4050 210PHE HE212751 3.118 5.276 7.886 1.3215 0.0125 0.8651 210PHE C12752 3.060 5.803 7.974 -1.1117 -0.2113 -0.0087 210PHE O12753 3.082 5.785 7.852 0.1916 0.6141 0.0456 211VAL N12754 2.943 5.858 8.015 0.2352 -0.7217 0.1167 211VAL HN12755 2.919 5.854 8.111 -2.1955 -0.7129 -0.4291 211VAL CA12756 2.824 5.887 7.931 -0.2004 -0.3337 -0.6034 211VAL HA12757 2.790 5.795 7.886 0.5145 -0.6308 -0.5425 211VAL CB12758 2.707 5.947 8.018 0.0505 -0.3272 -0.3531 211VAL HB12759 2.739 6.026 8.089 -0.7669 -0.3074 0.0004 211VAL CG112760 2.595 6.020 7.927 -0.6104 -0.6507 -0.3424 211VAL HG1112761 2.637 6.110 7.879 -3.3182 0.6756 -0.3909 211VAL HG1212762 2.508 6.061 7.983 -0.1097 -0.0606 0.0148 211VAL HG1312763 2.554 5.959 7.844 0.1007 -0.6944 -0.6633 211VAL CG212764 2.646 5.838 8.103 -0.4427 0.1825 0.2508 211VAL HG2112765 2.593 5.759 8.045 -2.4686 1.7806 -0.1783 211VAL HG2212766 2.569 5.888 8.166 -0.1086 0.5215 0.3906 211VAL HG2312767 2.717 5.798 8.180 0.9716 0.3063 -0.9442 211VAL C12768 2.857 5.975 7.815 0.4591 0.6764 -0.3866 211VAL O12769 2.808 5.953 7.700 -0.0048 -0.3034 0.3644 212VAL N12770 2.933 6.080 7.835 0.7387 0.0116 -0.9334 212VAL HN12771 2.973 6.083 7.926 1.3087 -1.2160 -1.1272 212VAL CA12772 2.950 6.187 7.741 -0.7224 -0.5064 0.3544 212VAL HA12773 2.852 6.213 7.702 -1.1909 -1.7866 0.6232 212VAL CB12774 3.012 6.308 7.813 -0.0387 0.5792 0.4469 212VAL HB12775 3.088 6.281 7.890 -0.2900 0.3415 0.6111 212VAL CG112776 3.090 6.412 7.729 0.2479 -0.1392 0.0163 212VAL HG1112777 3.142 6.474 7.805 -0.5124 -1.3640 1.5946 212VAL HG1212778 3.020 6.471 7.666 -1.0392 -1.6746 -0.0577 212VAL HG1312779 3.175 6.367 7.673 -0.1106 0.0292 -0.6840 212VAL CG212780 2.893 6.385 7.884 -0.4991 0.0521 0.3322 212VAL HG2112781 2.933 6.468 7.945 -0.1011 0.3315 -0.2969 212VAL HG2212782 2.831 6.323 7.952 -0.6996 2.1502 2.1680 212VAL HG2312783 2.824 6.429 7.809 0.0214 2.1638 1.0328 212VAL C12784 3.032 6.140 7.627 -0.0977 1.3570 -0.1419 212VAL O12785 2.984 6.150 7.515 -0.4394 0.2172 -0.0496 213PRO N12786 3.152 6.077 7.638 0.3598 -0.4729 0.4685 213PRO CD12787 3.244 6.078 7.750 -0.1998 0.1536 0.0100 213PRO HD112788 3.188 6.040 7.839 1.1373 -1.5104 0.1774 213PRO HD212789 3.283 6.182 7.763 -0.2317 0.0292 1.2702 213PRO CA12790 3.223 6.035 7.521 0.1609 0.1770 -0.3075 213PRO HA12791 3.215 6.115 7.448 -1.7508 -0.6156 -1.0374 213PRO CB12792 3.365 6.001 7.566 -0.2765 0.3864 0.0182 213PRO HB112793 3.424 6.093 7.544 0.7682 -0.5557 -1.3230 213PRO HB212794 3.405 5.913 7.511 0.3691 0.7516 -0.1151 213PRO CG12795 3.360 5.985 7.725 0.0523 -0.1541 0.9505 213PRO HG112796 3.338 5.878 7.745 2.2082 -0.8232 0.0096 213PRO HG212797 3.451 6.015 7.781 0.5510 -0.6751 0.4356 213PRO C12798 3.154 5.919 7.464 -0.1218 -0.3816 0.2720 213PRO O12799 3.154 5.913 7.341 -0.4007 1.1821 -0.1216 214PHE N12800 3.098 5.826 7.540 0.2929 -0.3706 0.1888 214PHE HN12801 3.118 5.817 7.638 1.1042 -1.3017 -0.0454 214PHE CA12802 3.028 5.709 7.477 -0.2285 -0.1577 -0.1628 214PHE HA12803 3.093 5.660 7.405 1.9637 0.1775 1.4635 214PHE CB12804 3.009 5.606 7.584 0.3683 0.3216 -0.3851 214PHE HB112805 2.971 5.647 7.680 -1.7747 0.1995 -1.1430 214PHE HB212806 3.103 5.564 7.626 -0.5999 -1.2809 0.2891 214PHE CG12807 2.921 5.496 7.532 0.2374 0.1079 0.7797 214PHE CD112808 2.821 5.438 7.612 0.0096 -0.3212 -0.0706 214PHE HD112809 2.801 5.490 7.705 1.2170 0.5038 -0.2501 214PHE CE112810 2.735 5.340 7.576 0.2678 -0.0142 -0.1481 214PHE HE112811 2.663 5.284 7.633 -1.5195 -0.3376 -2.5601 214PHE CZ12812 2.757 5.285 7.439 0.5604 -0.4355 -0.4606 214PHE HZ12813 2.697 5.202 7.405 0.0339 -0.0204 -0.5555 214PHE CD212814 2.952 5.427 7.411 0.4244 -0.2563 0.7773 214PHE HD212815 3.028 5.452 7.338 0.7251 -1.8654 0.5015 214PHE CE212816 2.867 5.328 7.361 0.3606 0.5061 -1.1747 214PHE HE212817 2.887 5.283 7.264 -0.1768 -1.3058 -0.4949 214PHE C12818 2.908 5.746 7.383 -0.3963 -0.0647 0.4913 214PHE O12819 2.897 5.698 7.270 0.1052 -0.2387 0.1812 215THR N12820 2.817 5.837 7.423 0.2262 -0.1731 0.2596 215THR HN12821 2.830 5.865 7.518 -1.6973 -0.7519 0.7440 215THR CA12822 2.704 5.890 7.344 -0.2849 0.3735 -0.4296 215THR HA12823 2.638 5.808 7.323 0.0848 -0.0455 0.0144 215THR CB12824 2.617 5.990 7.419 0.0520 0.2303 -0.2932 215THR HB12825 2.664 6.090 7.437 -0.0709 0.1407 0.6120 215THR OG112826 2.573 5.933 7.544 -0.0842 -0.0542 0.3285 215THR HG112827 2.644 5.940 7.609 -0.0840 -0.9150 0.4400 215THR CG212828 2.490 6.009 7.348 0.5364 0.1235 0.4022 215THR HG2112829 2.503 6.039 7.242 2.2154 -0.3276 0.4461 215THR HG2212830 2.427 6.079 7.407 1.8532 -0.9527 3.2613 215THR HG2312831 2.431 5.915 7.338 -2.2207 1.9635 -3.0842 215THR C12832 2.749 5.960 7.215 0.2402 -0.1603 -0.8960 215THR O12833 2.683 5.940 7.115 -0.1283 -0.3605 -0.1997 216ILE N12834 2.858 6.038 7.216 0.5785 0.1612 0.0473 216ILE HN12835 2.910 6.060 7.299 0.8078 -0.6219 0.1128 216ILE CA12836 2.917 6.106 7.103 0.2416 -0.0399 0.9257 216ILE HA12837 2.836 6.148 7.045 0.9974 0.5703 0.2817 216ILE CB12838 3.012 6.216 7.134 0.1195 0.2105 0.1974 216ILE HB12839 3.100 6.175 7.188 -0.0432 0.1009 0.3805 216ILE CG212840 3.049 6.290 7.001 0.0768 0.3768 0.4765 216ILE HG2112841 3.121 6.222 6.951 -1.5927 -0.5239 -0.8108 216ILE HG2212842 3.082 6.393 7.025 2.6117 -0.6695 1.9835 216ILE HG2312843 2.960 6.294 6.935 -0.6047 1.6330 1.4271 216ILE CG112844 2.949 6.310 7.233 -0.1215 -0.3061 0.9708 216ILE HG1112845 2.901 6.256 7.317 0.5626 0.6483 2.0080 216ILE HG1212846 2.862 6.356 7.180 -0.3223 -0.4548 1.1735 216ILE CD12847 3.039 6.420 7.298 0.6128 0.6967 0.2606 216ILE HD112848 3.084 6.483 7.218 -1.3367 2.1530 0.2613 216ILE HD212849 3.111 6.376 7.370 -0.3216 -1.0592 0.1715 216ILE HD312850 2.980 6.498 7.348 -0.4621 1.9842 -2.7828 216ILE C12851 2.989 6.011 7.002 -0.7953 -0.5221 -0.0700 216ILE O12852 2.978 6.028 6.884 -0.4004 0.4000 -0.4418 217MET N12853 3.064 5.904 7.045 0.1572 0.0679 -0.2399 217MET HN12854 3.070 5.890 7.143 2.5728 -2.9376 -0.6633 217MET CA12855 3.121 5.786 6.966 -0.5303 -0.1380 0.1272 217MET HA12856 3.182 5.826 6.886 2.2677 -2.8211 0.6863 217MET CB12857 3.207 5.693 7.054 0.3180 0.0959 -0.0547 217MET HB112858 3.136 5.658 7.132 0.1483 -1.0113 -0.6929 217MET HB212859 3.285 5.759 7.098 1.2476 -0.2298 -1.1758 217MET CG12860 3.293 5.584 6.981 0.2903 0.0147 -0.3742 217MET HG112861 3.372 5.569 7.057 -0.0813 3.6741 0.9443 217MET HG212862 3.350 5.615 6.890 1.9883 -0.5947 0.4445 217MET SD12863 3.209 5.428 6.951 -0.3515 0.5240 -0.4823 217MET CE12864 3.362 5.351 6.881 0.3426 -0.2457 -0.5447 217MET HE112865 3.444 5.374 6.953 -0.4931 -0.4594 0.5181 217MET HE212866 3.379 5.394 6.780 -0.8245 -0.1905 -0.7343 217MET HE312867 3.348 5.242 6.869 -1.6028 0.0495 -1.2846 217MET C12868 3.003 5.714 6.904 -0.6866 -0.3573 -0.0195 217MET O12869 3.008 5.696 6.783 0.3602 0.4849 -0.5357 218LEU N12870 2.896 5.689 6.976 -0.6531 -0.3176 0.5517 218LEU HN12871 2.905 5.702 7.075 2.2674 1.0974 0.2081 218LEU CA12872 2.771 5.633 6.931 0.1707 0.5867 -0.3010 218LEU HA12873 2.792 5.542 6.877 2.7797 0.7623 0.2654 218LEU CB12874 2.699 5.576 7.058 -0.7310 -0.7719 1.3256 218LEU HB112875 2.710 5.646 7.143 0.6911 -2.2420 2.4086 218LEU HB212876 2.739 5.476 7.084 1.0183 -0.9628 -1.6385 218LEU CG12877 2.546 5.563 7.041 -0.5008 0.1690 1.1481 218LEU HG12878 2.499 5.661 7.017 -2.8620 -0.6181 2.2202 218LEU CD112879 2.507 5.463 6.935 0.6632 0.7451 0.4440 218LEU HD1112880 2.398 5.449 6.923 0.6890 -2.3486 2.4992 218LEU HD1212881 2.537 5.358 6.957 -0.1461 0.5356 0.5522 218LEU HD1312882 2.549 5.494 6.837 1.6038 1.0148 0.9105 218LEU CD212883 2.484 5.531 7.178 0.7283 0.0454 0.1470 218LEU HD2112884 2.510 5.435 7.228 0.2844 -0.6695 -0.9590 218LEU HD2212885 2.375 5.521 7.161 0.7446 0.5046 -0.2421 218LEU HD2312886 2.491 5.621 7.243 0.6608 -0.5153 0.9556 218LEU C12887 2.702 5.719 6.824 0.4878 -0.0619 0.2759 218LEU O12888 2.663 5.680 6.718 -0.2297 0.3809 0.0448 219THR N12889 2.700 5.854 6.843 -0.3878 0.7911 -0.0856 219THR HN12890 2.731 5.888 6.931 0.5483 0.9385 -0.4589 219THR CA12891 2.638 5.955 6.751 -0.3314 -0.1856 0.1693 219THR HA12892 2.537 5.919 6.736 -1.0416 1.2971 1.1539 219THR CB12893 2.642 6.097 6.795 0.4307 -0.5995 0.0614 219THR HB12894 2.747 6.129 6.810 0.4300 0.6799 -2.2349 219THR OG112895 2.571 6.125 6.914 -0.2372 -0.0120 0.0601 219THR HG112896 2.591 6.060 6.981 -0.0739 -2.0448 -1.8307 219THR CG212897 2.574 6.182 6.690 -0.2378 0.3026 0.2175 219THR HG2112898 2.473 6.137 6.680 -1.0111 1.3792 2.5207 219THR HG2212899 2.632 6.185 6.595 -0.6311 -0.7490 -0.0711 219THR HG2312900 2.559 6.287 6.720 -1.8672 0.0009 0.5439 219THR C12901 2.710 5.946 6.619 -0.5086 0.6031 0.0503 219THR O12902 2.648 5.933 6.514 0.6679 0.2452 0.6429 220CYS N12903 2.846 5.949 6.617 -0.4055 0.1407 0.0235 220CYS HN12904 2.893 5.943 6.705 -1.5766 -0.6368 0.6227 220CYS CA12905 2.919 5.956 6.496 -0.7524 -0.0090 0.0392 220CYS HA12906 2.881 6.036 6.434 -3.0397 -1.7002 -0.8627 220CYS CB12907 3.068 5.971 6.527 -0.1112 -0.4464 0.0925 220CYS HB112908 3.124 5.956 6.432 1.8191 1.7372 0.7805 220CYS HB212909 3.112 5.890 6.590 0.9667 -0.7050 -0.9545 220CYS SG12910 3.132 6.123 6.596 -0.2434 0.2226 -0.1814 220CYS HG112911 3.060 6.107 6.707 0.1759 0.5836 0.1443 220CYS C12912 2.904 5.831 6.413 -0.2301 -0.0484 0.5032 220CYS O12913 2.879 5.834 6.292 0.3948 -0.0227 0.0269 221TYR N12914 2.908 5.713 6.477 0.0634 -0.0055 -0.0081 221TYR HN12915 2.938 5.710 6.572 1.0225 -1.0083 -0.3077 221TYR CA12916 2.899 5.583 6.408 -0.9480 -0.2352 -0.6896 221TYR HA12917 2.942 5.594 6.310 -0.3794 3.3163 -0.1748 221TYR CB12918 2.980 5.474 6.487 0.6065 -0.0067 0.1882 221TYR HB112919 2.959 5.371 6.451 -0.0370 0.0142 0.4859 221TYR HB212920 2.969 5.486 6.597 -1.3980 0.5380 -0.0389 221TYR CG12921 3.125 5.496 6.453 0.3751 -0.3467 -0.4352 221TYR CD112922 3.169 5.481 6.324 -0.1452 0.1140 -0.3822 221TYR HD112923 3.110 5.452 6.238 1.7861 -0.8662 -1.4284 221TYR CE112924 3.307 5.488 6.303 -0.0843 0.4987 -0.0383 221TYR HE112925 3.342 5.472 6.202 0.0462 -1.8979 0.3199 221TYR CZ12926 3.399 5.505 6.408 0.3113 -0.0036 0.1920 221TYR OH12927 3.535 5.501 6.387 -0.6639 -0.4980 0.4087 221TYR HH12928 3.569 5.483 6.475 0.7794 -2.2229 -0.4428 221TYR CD212929 3.214 5.529 6.555 0.4142 0.3571 0.3212 221TYR HD212930 3.174 5.551 6.653 -0.3164 -0.6005 0.2514 221TYR CE212931 3.350 5.527 6.537 -0.0293 0.1249 -0.5809 221TYR HE212932 3.411 5.525 6.626 -0.3800 1.6933 -0.2871 221TYR C12933 2.755 5.541 6.375 -0.0847 0.2749 0.8494 221TYR O12934 2.741 5.470 6.276 0.2728 0.2633 -0.7332 222PHE N12935 2.647 5.592 6.442 0.2127 0.3613 -0.3428 222PHE HN12936 2.657 5.626 6.535 -2.2215 -1.3078 0.6227 222PHE CA12937 2.513 5.587 6.385 0.5373 0.2090 -0.7763 222PHE HA12938 2.500 5.482 6.367 -2.1747 0.0675 1.3333 222PHE CB12939 2.426 5.627 6.508 0.1031 0.5853 0.0175 222PHE HB112940 2.457 5.720 6.559 -1.1763 -1.0512 4.2052 222PHE HB212941 2.438 5.553 6.591 -2.2828 -1.7973 -1.6083 222PHE CG12942 2.283 5.612 6.478 0.1417 -0.4654 -0.4194 222PHE CD112943 2.230 5.489 6.442 -0.1169 -0.1910 0.5158 222PHE HD112944 2.300 5.407 6.450 2.6787 1.9528 -0.5967 222PHE CE112945 2.098 5.473 6.398 0.0640 -0.6378 0.0473 222PHE HE112946 2.067 5.373 6.373 3.5455 -3.1335 4.2731 222PHE CZ12947 2.026 5.593 6.385 -0.0293 0.4486 0.0196 222PHE HZ12948 1.925 5.588 6.347 0.9391 -1.9352 -2.5847 222PHE CD212949 2.202 5.724 6.489 -0.2970 0.4662 -0.2367 222PHE HD212950 2.241 5.809 6.543 -1.7174 1.1138 -0.1873 222PHE CE212951 2.073 5.711 6.434 0.0198 -0.1749 -0.1247 222PHE HE212952 2.012 5.801 6.433 -0.6012 -0.5751 0.8323 222PHE C12953 2.476 5.669 6.260 -0.2152 0.8844 -0.0869 222PHE O12954 2.409 5.626 6.166 -0.5442 -0.0767 0.4087 223PHE N12955 2.527 5.795 6.255 -0.5721 1.0687 0.5895 223PHE HN12956 2.549 5.844 6.339 -0.3160 0.1761 1.0634 223PHE CA12957 2.512 5.874 6.135 0.3914 0.0996 0.3611 223PHE HA12958 2.410 5.860 6.100 0.0694 0.0062 1.3006 223PHE CB12959 2.538 6.025 6.156 0.8370 -0.3813 0.4885 223PHE HB112960 2.521 6.079 6.060 0.5443 0.0859 0.7943 223PHE HB212961 2.636 6.047 6.204 0.2735 -0.1364 1.5585 223PHE CG12962 2.429 6.082 6.245 -0.1052 0.0432 -0.2348 223PHE CD112963 2.290 6.049 6.225 0.2404 -0.5237 0.3049 223PHE HD112964 2.266 5.968 6.158 2.3392 -0.8808 -0.0999 223PHE CE112965 2.188 6.113 6.294 -0.1488 -0.5496 0.4431 223PHE HE112966 2.083 6.095 6.275 -0.0786 0.9370 -1.7045 223PHE CZ12967 2.225 6.204 6.397 -0.3026 -0.7857 0.8336 223PHE HZ12968 2.157 6.253 6.465 1.2156 0.2111 1.6988 223PHE CD212969 2.462 6.179 6.342 -0.4350 -0.7275 0.8300 223PHE HD212970 2.564 6.207 6.360 -0.5270 -0.8250 1.5215 223PHE CE212971 2.361 6.241 6.410 -0.1163 0.1955 0.2716 223PHE HE212972 2.385 6.309 6.490 -0.5332 0.8232 -0.1296 223PHE C12973 2.610 5.821 6.025 0.3180 0.3003 0.3218 223PHE O12974 2.580 5.823 5.901 0.2838 0.2374 -0.5543 224ILE N12975 2.727 5.765 6.059 -0.1262 -0.2458 0.1852 224ILE HN12976 2.781 5.785 6.141 0.8120 -2.5626 0.1888 224ILE CA12977 2.811 5.705 5.956 0.4778 0.2780 0.6910 224ILE HA12978 2.807 5.765 5.866 -0.0248 -0.7970 -0.0157 224ILE CB12979 2.958 5.677 6.017 0.1463 0.8017 0.1942 224ILE HB12980 2.944 5.629 6.116 -1.9446 -0.9303 -0.8449 224ILE CG212981 3.030 5.566 5.934 -0.0894 0.0989 0.3231 224ILE HG2112982 2.982 5.466 5.938 1.2133 -0.5996 -0.6533 224ILE HG2212983 3.132 5.544 5.972 -0.0908 -1.5712 -0.5547 224ILE HG2312984 3.041 5.610 5.832 1.0182 -1.0364 -0.0657 224ILE CG112985 3.050 5.805 6.021 0.4811 0.2258 -0.3421 224ILE HG1112986 2.993 5.889 6.064 -0.8188 -0.5183 -0.5684 224ILE HG1212987 3.075 5.832 5.916 1.9059 1.5654 0.3056 224ILE CD12988 3.169 5.785 6.110 -0.0946 0.8638 1.1242 224ILE HD112989 3.149 5.758 6.216 -1.5763 0.9545 0.8802 224ILE HD212990 3.241 5.870 6.104 3.4043 -1.9044 -0.2175 224ILE HD312991 3.234 5.704 6.070 -0.3674 -0.1983 2.7436 224ILE C12992 2.755 5.578 5.907 0.3913 0.2008 -1.1588 224ILE O12993 2.754 5.541 5.795 0.1645 -0.2727 0.0062 225ALA N12994 2.686 5.502 5.996 0.3656 -0.1279 -0.3279 225ALA HN12995 2.693 5.524 6.093 -0.9348 0.2780 -0.3158 225ALA CA12996 2.607 5.388 5.955 0.6913 -0.6670 0.5956 225ALA HA12997 2.663 5.319 5.894 2.8358 0.4911 1.1662 225ALA CB12998 2.553 5.316 6.079 -0.2384 -0.1575 -0.4641 225ALA HB112999 2.635 5.290 6.150 -0.9239 2.0212 1.2136 225ALA HB213000 2.505 5.218 6.056 -0.0379 -0.2262 -0.6043 225ALA HB313001 2.486 5.377 6.142 1.8763 2.4968 -0.5724 225ALA C13002 2.480 5.414 5.875 0.1939 0.9009 -0.4417 225ALA O13003 2.451 5.344 5.775 -0.1095 0.6376 -0.1681 226GLN N13004 2.401 5.510 5.917 0.1554 0.2818 -0.0441 226GLN HN13005 2.416 5.551 6.007 0.5473 1.1556 -0.4903 226GLN CA13006 2.289 5.563 5.833 -0.0387 -0.2718 -1.3247 226GLN HA13007 2.223 5.479 5.818 -1.2826 -0.3174 2.9132 226GLN CB13008 2.217 5.670 5.922 -0.0469 -0.3494 -0.5078 226GLN HB113009 2.148 5.740 5.870 -1.6833 -0.5597 1.2594 226GLN HB213010 2.294 5.739 5.963 -0.4143 0.9438 -1.8967 226GLN CG13011 2.131 5.616 6.036 -0.7873 0.2487 0.0071 226GLN HG113012 2.103 5.696 6.108 -0.6574 -0.6964 1.1377 226GLN HG213013 2.189 5.547 6.102 -0.0688 0.4765 -0.3777 226GLN CD13014 2.009 5.544 5.979 0.0610 0.1767 -1.2007 226GLN OE113015 1.998 5.490 5.871 -0.6123 0.2756 -0.3417 226GLN NE213016 1.902 5.537 6.067 -0.0790 -0.3522 -0.1108 226GLN HE2113017 1.820 5.486 6.040 0.0854 -0.4799 -0.3849 226GLN HE2213018 1.899 5.582 6.156 -0.1889 -1.0135 0.2307 226GLN C13019 2.332 5.610 5.695 -0.9522 0.3391 -0.2316 226GLN O13020 2.261 5.597 5.594 0.0480 0.5967 0.2679 227THR N13021 2.452 5.673 5.686 -0.0917 -0.4388 -0.1707 227THR HN13022 2.488 5.704 5.773 -1.8148 -3.4397 1.7778 227THR CA13023 2.522 5.711 5.566 -0.3103 0.3448 0.0938 227THR HA13024 2.449 5.770 5.513 -0.0775 0.9670 0.4533 227THR CB13025 2.642 5.808 5.588 -0.4133 -0.2755 0.8234 227THR HB13026 2.724 5.757 5.641 -0.4358 -0.7738 0.3841 227THR OG113027 2.600 5.929 5.655 -0.6379 0.3854 -0.6035 227THR HG113028 2.558 5.911 5.739 -0.3826 -1.6220 -0.8583 227THR CG213029 2.681 5.852 5.447 0.1442 0.4257 -0.4279 227THR HG2113030 2.714 5.767 5.384 -0.8996 -1.2267 1.1690 227THR HG2213031 2.769 5.920 5.441 0.5230 -0.1058 -1.0536 227THR HG2313032 2.595 5.900 5.397 0.6343 1.8258 0.0076 227THR C13033 2.560 5.592 5.480 0.3455 -0.4419 0.3729 227THR O13034 2.512 5.586 5.364 0.1024 -0.4402 -0.0854 228ILE N13035 2.628 5.497 5.535 0.2056 -0.1806 0.0616 228ILE HN13036 2.659 5.509 5.630 0.2203 -0.1649 0.0551 228ILE CA13037 2.646 5.362 5.486 0.2721 0.1524 -0.0262 228ILE HA13038 2.703 5.375 5.396 -2.2661 0.8990 -1.6193 228ILE CB13039 2.728 5.273 5.576 -0.7916 -0.5762 0.2505 228ILE HB13040 2.688 5.270 5.679 2.3832 2.3756 1.7628 228ILE CG213041 2.741 5.124 5.531 0.2335 0.6638 0.3794 228ILE HG2113042 2.768 5.112 5.423 -1.2149 -1.5525 0.2072 228ILE HG2213043 2.646 5.068 5.545 0.3513 0.1093 -0.9092 228ILE HG2313044 2.818 5.077 5.595 1.1293 0.1294 -1.0400 228ILE CG113045 2.871 5.337 5.584 0.0168 0.1329 0.2534 228ILE HG1113046 2.866 5.447 5.576 0.1733 0.0081 -3.5553 228ILE HG1213047 2.931 5.301 5.497 0.4469 -1.1984 1.0557 228ILE CD13048 2.944 5.286 5.709 0.5321 0.5073 0.3156 228ILE HD113049 2.879 5.310 5.796 -1.5865 0.1346 -1.0870 228ILE HD213050 3.042 5.337 5.724 1.1001 -0.5461 0.2647 228ILE HD313051 2.962 5.177 5.702 -0.0020 0.3033 1.8196 228ILE C13052 2.517 5.292 5.442 -0.3515 -0.3511 -0.5628 228ILE O13053 2.514 5.224 5.340 0.0754 -0.4296 -0.2439 229ALA N13054 2.403 5.308 5.514 0.8427 -0.4261 -0.3428 229ALA HN13055 2.407 5.361 5.598 -1.1671 0.2190 -0.5950 229ALA CA13056 2.270 5.257 5.483 -0.4046 -0.9520 -0.2028 229ALA HA13057 2.284 5.157 5.444 1.4089 -0.6641 -0.3715 229ALA CB13058 2.190 5.266 5.617 0.3659 -0.7631 0.0529 229ALA HB113059 2.242 5.215 5.701 2.0436 -0.7175 -0.9012 229ALA HB213060 2.084 5.235 5.606 0.4533 -1.1027 0.1695 229ALA HB313061 2.189 5.376 5.636 0.5109 -0.2333 -2.5445 229ALA C13062 2.197 5.335 5.373 0.1912 0.5022 -0.5686 229ALA O13063 2.093 5.289 5.328 0.5582 -0.1316 -0.2409 230GLY N13064 2.248 5.451 5.330 -0.1274 0.4492 -0.3740 230GLY HN13065 2.325 5.494 5.377 -2.1258 1.4745 2.2205 230GLY CA13066 2.185 5.521 5.219 0.2716 0.1476 -0.6668 230GLY HA113067 2.194 5.622 5.254 -1.1100 -1.1374 4.2763 230GLY HA213068 2.086 5.485 5.195 0.5102 -0.4258 -0.8241 230GLY C13069 2.266 5.507 5.094 0.1935 -0.2289 0.0388 230GLY O13070 2.217 5.523 4.984 -0.3111 0.5806 -0.2085 231HSD N13071 2.394 5.472 5.109 0.2841 0.2985 -0.0103 231HSD HN13072 2.435 5.470 5.200 0.9309 0.0341 -0.3018 231HSD CA13073 2.493 5.458 5.009 0.3149 -0.6890 -0.3676 231HSD HA13074 2.475 5.523 4.924 3.5745 1.5149 0.4471 231HSD CB13075 2.635 5.477 5.064 -0.3444 -0.1067 -0.6173 231HSD HB113076 2.654 5.397 5.138 -0.3211 1.1567 0.7829 231HSD HB213077 2.639 5.573 5.119 -2.4371 -0.7108 0.7251 231HSD ND113078 2.764 5.556 4.854 -0.1338 0.4687 0.0374 231HSD HD113079 2.699 5.623 4.819 0.9425 1.3359 -0.3548 231HSD CG13080 2.741 5.465 4.960 -0.6586 -0.3333 0.5701 231HSD CE113081 2.883 5.528 4.800 -0.5746 0.1148 -0.6307 231HSD HE113082 2.915 5.576 4.708 -2.2421 0.2546 -1.1618 231HSD NE213083 2.948 5.428 4.867 0.3433 -0.1919 -0.0304 231HSD CD213084 2.854 5.385 4.962 -0.0030 0.1708 0.2174 231HSD HD213085 2.881 5.309 5.034 -1.1540 -1.7255 -1.2378 231HSD C13086 2.483 5.308 4.968 -0.0060 -0.6272 0.9983 231HSD O13087 2.418 5.233 5.031 -0.1188 -0.0690 -0.8432 232PHE N13088 2.539 5.268 4.852 0.4801 0.0114 0.3741 232PHE HN13089 2.604 5.332 4.811 2.4945 -0.8244 2.0946 232PHE CA13090 2.533 5.141 4.782 0.7688 -0.3023 -0.9459 232PHE HA13091 2.608 5.142 4.705 0.1215 -0.5672 -1.5992 232PHE CB13092 2.564 5.022 4.876 0.6722 -0.6364 0.1342 232PHE HB113093 2.537 4.934 4.815 -0.7632 1.4837 -2.4668 232PHE HB213094 2.498 5.021 4.965 1.9629 -0.1521 1.1372 232PHE CG13095 2.708 5.017 4.920 0.8006 0.3233 0.2247 232PHE CD113096 2.741 5.083 5.039 -0.4243 0.6655 -0.2784 232PHE HD113097 2.652 5.114 5.092 -0.4838 -0.2905 0.1888 232PHE CE113098 2.873 5.070 5.086 -0.2590 -0.5460 0.8891 232PHE HE113099 2.893 5.105 5.186 2.5890 -0.8523 0.5098 232PHE CZ13100 2.966 5.016 5.002 -0.4022 0.7611 -0.0050 232PHE HZ13101 3.070 5.012 5.032 -0.7112 -2.6153 1.1279 232PHE CD213102 2.800 4.953 4.841 -0.7345 0.1723 0.6024 232PHE HD213103 2.775 4.897 4.752 1.2538 1.2888 -0.7412 232PHE CE213104 2.934 4.949 4.883 -0.3965 0.1538 -0.0432 232PHE HE213105 3.005 4.909 4.813 -1.5549 1.0404 -1.8103 232PHE C13106 2.393 5.139 4.716 -0.4812 -1.0233 -0.0282 232PHE O13107 2.316 5.048 4.734 0.2041 -0.1588 -0.1096 233ARG N13108 2.358 5.248 4.646 -0.5387 -0.2008 -0.3859 233ARG HN13109 2.429 5.311 4.616 0.3624 -1.0539 -0.0533 233ARG CA13110 2.233 5.269 4.578 0.5977 -0.2904 -0.6597 233ARG HA13111 2.157 5.275 4.655 1.7323 -1.6418 0.6452 233ARG CB13112 2.235 5.402 4.489 -0.4355 -1.0189 0.0590 233ARG HB113113 2.148 5.424 4.423 -0.2410 2.1822 0.7038 233ARG HB213114 2.324 5.390 4.425 -0.3705 -1.7538 0.2830 233ARG CG13115 2.246 5.534 4.568 -0.1067 0.3622 0.4031 233ARG HG113116 2.285 5.611 4.499 0.2922 0.8859 1.1939 233ARG HG213117 2.318 5.522 4.652 2.1825 1.2689 -1.3442 233ARG CD13118 2.112 5.591 4.622 -0.5077 0.9712 -0.0173 233ARG HD113119 2.064 5.515 4.688 1.2765 0.5794 0.8717 233ARG HD213120 2.042 5.617 4.540 0.7422 0.8223 -1.1678 233ARG NE13121 2.154 5.706 4.707 -0.3827 -0.4511 0.6345 233ARG HE13122 2.240 5.752 4.687 -1.1232 0.1833 -1.3231 233ARG CZ13123 2.078 5.754 4.804 -0.1566 -0.6132 -0.6533 233ARG NH113124 1.950 5.723 4.812 0.0506 -0.4438 0.3658 233ARG HH1113125 1.907 5.681 4.732 -2.4953 1.0854 0.8257 233ARG HH1213126 1.894 5.771 4.879 0.8471 -0.7870 1.2917 233ARG NH213127 2.133 5.814 4.906 -0.1767 -0.1296 0.1423 233ARG HH2113128 2.078 5.835 4.987 -1.5374 -2.2380 -0.1696 233ARG HH2213129 2.230 5.798 4.926 -0.5289 -2.6078 0.2007 233ARG C13130 2.180 5.164 4.479 -0.5609 -0.1813 -0.3242 233ARG O13131 2.261 5.106 4.405 0.2899 -0.4122 0.5569 234LYS N13132 2.048 5.140 4.480 0.0716 0.1068 0.5572 234LYS HN13133 1.988 5.162 4.557 -1.7758 -3.1047 0.2143 234LYS CA13134 1.979 5.084 4.366 -0.8693 0.0987 -0.0546 234LYS HA13135 1.875 5.078 4.395 -0.6228 2.4678 1.5981 234LYS CB13136 1.975 5.187 4.257 0.1575 0.2162 1.0856 234LYS HB113137 1.935 5.142 4.163 1.8283 0.7710 0.0768 234LYS HB213138 2.076 5.228 4.239 -0.0136 -0.1312 -0.8613 234LYS CG13139 1.873 5.299 4.298 -0.7063 -0.2880 -0.8589 234LYS HG113140 1.889 5.339 4.401 -3.6946 0.5661 -0.6265 234LYS HG213141 1.768 5.262 4.303 -0.6764 -0.2518 1.2560 234LYS CD13142 1.875 5.401 4.193 0.1103 -1.2484 -0.8796 234LYS HD113143 1.854 5.359 4.093 0.0707 -1.2847 -0.8557 234LYS HD213144 1.977 5.446 4.187 0.1931 -1.1502 0.7041 234LYS CE13145 1.774 5.517 4.209 -0.3060 -0.3880 0.9513 234LYS HE113146 1.677 5.470 4.237 -0.2329 0.0757 1.9955 234LYS HE213147 1.756 5.572 4.114 -2.7404 1.5833 2.4146 234LYS NZ13148 1.809 5.618 4.311 1.0163 0.5462 -0.5257 234LYS HZ113149 1.907 5.651 4.300 1.1574 0.3316 0.0176 234LYS HZ213150 1.798 5.571 4.404 -0.8688 1.7496 -0.0862 234LYS HZ313151 1.743 5.698 4.305 -0.1345 -0.3775 -0.6025 234LYS C13152 2.015 4.943 4.328 0.8592 0.4907 -0.2506 234LYS O13153 2.018 4.908 4.213 0.2035 -0.6243 0.6910 235GLU N13154 2.042 4.857 4.431 -0.5468 -0.2613 -0.7194 235GLU HN13155 2.031 4.887 4.525 -0.7979 -2.9379 0.1886 235GLU CA13156 2.049 4.713 4.417 0.1623 0.4466 -0.6966 235GLU HA13157 2.083 4.687 4.516 0.2195 3.8240 0.2946 235GLU CB13158 1.911 4.650 4.396 -0.2065 0.1697 -0.3138 235GLU HB113159 1.936 4.542 4.388 -1.6288 -0.2569 0.5945 235GLU HB213160 1.874 4.680 4.296 2.7266 -1.3286 -1.9832 235GLU CG13161 1.815 4.681 4.514 -0.3999 -0.0063 -0.7917 235GLU HG113162 1.787 4.788 4.523 -0.7876 -0.2333 1.0941 235GLU HG213163 1.870 4.658 4.608 -0.7990 1.3296 -0.2076 235GLU CD13164 1.693 4.597 4.506 -0.3874 0.0660 0.7597 235GLU OE113165 1.584 4.637 4.457 -0.1117 -0.0041 -0.4757 235GLU OE213166 1.706 4.475 4.550 -0.1949 -0.3340 0.0534 235GLU C13167 2.148 4.657 4.314 -0.3328 -0.1765 -0.3558 235GLU O13168 2.114 4.611 4.205 0.2511 0.2966 0.2855 236ARG N13169 2.275 4.642 4.352 -0.1198 0.3498 -0.4963 236ARG HN13170 2.311 4.683 4.436 0.8391 -0.8527 -0.2734 236ARG CA13171 2.378 4.575 4.276 -0.6516 -0.2590 -0.0164 236ARG HA13172 2.346 4.511 4.195 -0.7825 -0.1725 -0.0342 236ARG CB13173 2.491 4.674 4.232 0.2291 -0.1785 0.1797 236ARG HB113174 2.569 4.607 4.191 -0.5051 -0.1118 -1.3991 236ARG HB213175 2.526 4.719 4.327 0.2734 -0.8728 0.4966 236ARG CG13176 2.456 4.786 4.135 0.2215 0.0241 0.7143 236ARG HG113177 2.378 4.739 4.071 1.2681 2.0290 -2.2765 236ARG HG213178 2.537 4.807 4.061 -0.8887 0.2260 -0.4884 236ARG CD13179 2.380 4.908 4.195 -0.2883 0.2233 -0.5688 236ARG HD113180 2.427 4.942 4.289 0.5440 -2.5937 0.1485 236ARG HD213181 2.271 4.886 4.195 -0.7081 2.1814 -0.5697 236ARG NE13182 2.406 5.007 4.090 -0.2824 0.0379 -0.2665 236ARG HE13183 2.431 4.977 3.999 -0.6255 -0.0755 -0.3255 236ARG CZ13184 2.428 5.136 4.099 -0.5580 -0.0090 -0.3354 236ARG NH113185 2.416 5.194 4.215 0.2385 0.2126 -0.1709 236ARG HH1113186 2.353 5.155 4.282 1.2058 -2.1584 -0.5540 236ARG HH1213187 2.450 5.288 4.212 -0.2362 0.3590 -1.1241 236ARG NH213188 2.478 5.192 3.993 0.4802 -0.2390 -0.1600 236ARG HH2113189 2.477 5.137 3.909 0.5705 -1.1733 0.4301 236ARG HH2213190 2.481 5.292 3.986 -0.2439 -0.1493 0.7318 236ARG C13191 2.425 4.469 4.374 0.3801 0.2510 0.4791 236ARG O13192 2.476 4.507 4.475 -0.1874 0.1663 -0.1919 237ILE N13193 2.411 4.342 4.349 0.4048 -0.2006 -0.0464 237ILE HN13194 2.366 4.319 4.263 3.1360 -0.6321 -1.4771 237ILE CA13195 2.433 4.234 4.444 -0.4452 0.8921 -0.0699 237ILE HA13196 2.347 4.225 4.508 -1.8803 -1.7876 -2.1918 237ILE CB13197 2.430 4.098 4.373 0.5063 -0.1168 -0.6009 237ILE HB13198 2.518 4.097 4.306 0.6664 1.1996 -0.4462 237ILE CG213199 2.426 3.980 4.474 -0.2438 -0.0732 0.5350 237ILE HG2113200 2.385 3.890 4.423 -0.8494 0.3937 0.1849 237ILE HG2213201 2.365 3.991 4.567 -0.1169 0.2354 0.5826 237ILE HG2313202 2.528 3.948 4.503 1.5798 1.6625 -3.3227 237ILE CG113203 2.296 4.099 4.281 -0.1909 -0.1495 -0.2310 237ILE HG1113204 2.298 4.009 4.217 -0.8091 0.2525 -0.8279 237ILE HG1213205 2.298 4.180 4.204 -0.4314 0.8129 0.7421 237ILE CD13206 2.169 4.108 4.363 0.2035 0.3242 0.4671 237ILE HD113207 2.079 4.107 4.298 1.0002 -2.6869 -0.7498 237ILE HD213208 2.160 4.211 4.404 -0.3833 0.0746 0.9828 237ILE HD313209 2.150 4.024 4.433 -2.3867 -0.6478 -1.2707 237ILE C13210 2.554 4.240 4.535 -0.0234 0.2173 0.3165 237ILE O13211 2.544 4.219 4.653 0.1756 0.2086 0.2749 238GLU N13212 2.674 4.267 4.480 0.6366 0.8558 -0.1906 238GLU HN13213 2.686 4.276 4.382 0.0957 -2.1886 -0.6576 238GLU CA13214 2.797 4.264 4.560 -0.0231 -0.2311 1.2646 238GLU HA13215 2.785 4.176 4.622 -1.1103 0.8467 2.6396 238GLU CB13216 2.927 4.252 4.475 0.3087 0.2464 -0.0060 238GLU HB113217 3.007 4.271 4.550 0.1921 0.2630 0.1159 238GLU HB213218 2.919 4.335 4.402 2.9861 1.0322 0.4742 238GLU CG13219 2.925 4.123 4.395 -0.3767 0.1968 0.4630 238GLU HG113220 2.844 4.125 4.318 -1.8383 2.9259 1.9216 238GLU HG213221 2.903 4.037 4.462 1.8664 -0.6554 0.1978 238GLU CD13222 3.060 4.107 4.320 -0.4175 -0.0214 -0.2494 238GLU OE113223 3.057 4.131 4.199 0.3772 -0.7323 -0.0595 238GLU OE213224 3.155 4.055 4.381 0.2708 0.1244 0.4587 238GLU C13225 2.813 4.384 4.658 0.3735 0.0042 0.7679 238GLU O13226 2.866 4.370 4.766 -0.2175 -0.1838 0.4050 239GLY N13227 2.754 4.499 4.616 0.5647 0.4128 -0.0913 239GLY HN13228 2.714 4.500 4.525 3.0089 -0.1192 -1.2552 239GLY CA13229 2.717 4.616 4.693 0.6743 -0.2092 0.0655 239GLY HA113230 2.650 4.672 4.629 0.1383 0.1920 0.9556 239GLY HA213231 2.807 4.665 4.725 0.4151 0.1850 0.2015 239GLY C13232 2.639 4.598 4.812 0.1817 0.2859 0.7378 239GLY O13233 2.681 4.641 4.920 0.6621 -0.3988 0.2893 240LEU N13234 2.520 4.525 4.808 -0.3806 0.6074 0.0680 240LEU HN13235 2.476 4.498 4.724 -0.9777 1.7190 -0.0022 240LEU CA13236 2.431 4.500 4.923 -0.0980 1.0653 0.2774 240LEU HA13237 2.398 4.585 4.981 0.2352 2.0750 -0.9620 240LEU CB13238 2.294 4.423 4.882 0.6966 -0.4747 0.2592 240LEU HB113239 2.235 4.400 4.973 -0.0450 0.4777 0.0360 240LEU HB213240 2.308 4.321 4.841 -0.2943 -0.8095 0.7182 240LEU CG13241 2.220 4.516 4.783 0.1806 0.0863 0.0669 240LEU HG13242 2.282 4.545 4.695 -1.4887 -2.7451 -2.2106 240LEU CD113243 2.101 4.437 4.724 -0.0644 0.5012 0.4754 240LEU HD1113244 2.046 4.383 4.804 -3.7846 -0.0927 -2.1994 240LEU HD1213245 2.143 4.361 4.655 -1.7572 -1.0358 1.0283 240LEU HD1313246 2.039 4.506 4.663 0.3031 -0.1389 -0.6642 240LEU CD213247 2.160 4.641 4.839 -0.1548 -0.4073 -0.3759 240LEU HD2113248 2.234 4.704 4.893 2.4903 -2.5071 -1.2919 240LEU HD2213249 2.079 4.625 4.913 0.4028 0.4236 0.4343 240LEU HD2313250 2.117 4.700 4.755 -0.4751 0.1352 0.1661 240LEU C13251 2.501 4.401 5.028 0.2599 -0.7403 0.2647 240LEU O13252 2.506 4.417 5.153 0.6224 0.2033 0.2178 241ARG N13253 2.567 4.294 4.982 -0.2892 -0.5013 0.3211 241ARG HN13254 2.558 4.271 4.885 0.8993 -1.5682 0.4259 241ARG CA13255 2.653 4.199 5.063 0.2383 0.5465 -0.2008 241ARG HA13256 2.592 4.168 5.147 0.9231 1.2544 0.5734 241ARG CB13257 2.694 4.078 4.969 0.0701 -0.1360 0.1090 241ARG HB113258 2.781 4.029 5.018 0.7435 1.8115 0.9526 241ARG HB213259 2.740 4.113 4.874 1.2878 -0.4682 0.5545 241ARG CG13260 2.588 3.966 4.946 -0.1581 0.1369 0.6389 241ARG HG113261 2.640 3.885 4.890 -0.9198 -0.2852 0.5269 241ARG HG213262 2.514 3.996 4.868 -1.0787 0.3429 1.5677 241ARG CD13263 2.513 3.915 5.067 -0.2412 -0.1808 0.0122 241ARG HD113264 2.461 4.004 5.109 -0.5442 0.3300 -1.4000 241ARG HD213265 2.575 3.862 5.142 -1.0445 -1.5831 -0.2863 241ARG NE13266 2.404 3.821 5.020 0.1731 -0.1910 0.4492 241ARG HE13267 2.441 3.748 4.962 -0.6796 -0.3874 0.1321 241ARG CZ13268 2.282 3.811 5.068 -0.2533 0.7913 0.4891 241ARG NH113269 2.243 3.898 5.159 -0.1037 1.0814 -0.5004 241ARG HH1113270 2.287 3.988 5.166 1.4443 0.2429 1.1280 241ARG HH1213271 2.150 3.885 5.193 0.7009 -2.0417 0.8321 241ARG NH213272 2.196 3.714 5.019 0.4520 0.4654 -0.9771 241ARG HH2113273 2.217 3.666 4.933 0.3828 -0.5184 -0.4580 241ARG HH2213274 2.109 3.712 5.067 0.9568 0.8697 -0.0299 241ARG C13275 2.775 4.265 5.130 0.9890 0.8790 0.0082 241ARG O13276 2.808 4.245 5.249 -0.3141 0.4664 0.0803 242LYS N13277 2.842 4.354 5.058 -0.0279 -0.1678 -1.0159 242LYS HN13278 2.823 4.364 4.961 0.3601 1.2628 -0.9649 242LYS CA13279 2.958 4.437 5.109 0.0600 0.3993 -0.4179 242LYS HA13280 3.027 4.372 5.161 -0.3694 -0.6078 -1.0789 242LYS CB13281 3.023 4.516 4.994 -0.0452 0.4306 0.3369 242LYS HB113282 3.048 4.622 5.017 -1.0090 1.0620 -1.3552 242LYS HB213283 2.949 4.532 4.913 0.2301 -3.2833 -0.8165 242LYS CG13284 3.134 4.436 4.931 0.1297 0.4805 0.1308 242LYS HG113285 3.091 4.334 4.918 0.2776 0.5788 -1.2748 242LYS HG213286 3.222 4.423 4.998 0.3509 0.8190 -0.0965 242LYS CD13287 3.189 4.471 4.787 0.1001 0.1795 0.1680 242LYS HD113288 3.252 4.558 4.814 2.0449 -0.4242 -2.1323 242LYS HD213289 3.112 4.516 4.720 0.7251 0.7605 -0.1692 242LYS CE13290 3.263 4.355 4.723 -0.4671 -0.5923 0.9497 242LYS HE113291 3.197 4.272 4.693 -2.3016 1.0926 0.1256 242LYS HE213292 3.332 4.303 4.793 0.3137 -1.2723 -0.2854 242LYS NZ13293 3.331 4.404 4.604 0.0654 -0.2035 -0.0149 242LYS HZ113294 3.421 4.450 4.626 0.4871 -0.7291 -0.6132 242LYS HZ213295 3.266 4.467 4.552 -0.5536 -1.0404 -0.2744 242LYS HZ313296 3.352 4.324 4.541 -2.0320 0.3581 -1.5495 242LYS C13297 2.912 4.532 5.226 0.6509 0.3557 0.3241 242LYS O13298 2.986 4.552 5.320 -0.2435 0.2336 -0.4481 243ARG N13299 2.797 4.605 5.201 -0.5912 0.0294 0.1785 243ARG HN13300 2.750 4.584 5.116 0.0210 -0.7468 0.0112 243ARG CA13301 2.734 4.684 5.304 -0.2292 0.2798 0.3290 243ARG HA13302 2.795 4.768 5.333 -1.9316 1.1839 1.5163 243ARG CB13303 2.608 4.746 5.236 -0.1072 -0.5716 -0.1734 243ARG HB113304 2.541 4.666 5.200 -0.4650 -0.9780 1.3179 243ARG HB213305 2.646 4.796 5.145 -0.6231 -2.1991 -1.3244 243ARG CG13306 2.537 4.848 5.328 -0.2603 0.7467 0.1840 243ARG HG113307 2.612 4.902 5.390 -1.2967 0.6311 1.5865 243ARG HG213308 2.484 4.785 5.401 -2.8697 -0.3053 -2.4270 243ARG CD13309 2.447 4.943 5.255 0.3402 -0.5640 0.2563 243ARG HD113310 2.493 5.007 5.176 0.6207 -0.6810 0.3240 243ARG HD213311 2.416 5.009 5.339 -0.0955 0.9681 -1.0623 243ARG NE13312 2.321 4.877 5.214 -0.1172 0.4354 -0.3319 243ARG HE13313 2.312 4.777 5.217 -1.0408 0.4795 -1.1126 243ARG CZ13314 2.214 4.943 5.165 -0.1036 -0.3637 -0.0269 243ARG NH113315 2.218 5.066 5.124 -0.0163 0.0748 -0.6333 243ARG HH1113316 2.300 5.121 5.110 -0.5681 0.9476 -0.5063 243ARG HH1213317 2.134 5.111 5.091 -0.7536 0.9189 2.0762 243ARG NH213318 2.096 4.880 5.142 -0.0127 -0.0404 -0.1423 243ARG HH2113319 2.089 4.781 5.156 0.7823 -0.3297 -1.6650 243ARG HH2213320 2.030 4.920 5.079 0.5238 1.4617 0.1939 243ARG C13321 2.693 4.601 5.425 -0.3085 0.1370 1.0413 243ARG O13322 2.710 4.647 5.533 0.3869 -0.0401 -0.1669 244ARG N13323 2.641 4.480 5.397 -0.7811 0.1477 0.1076 244ARG HN13324 2.608 4.455 5.307 -1.9925 -2.5961 1.2012 244ARG CA13325 2.608 4.385 5.505 0.1960 -0.9759 -1.4276 244ARG HA13326 2.545 4.432 5.578 3.3894 0.0188 0.9141 244ARG CB13327 2.543 4.257 5.448 -0.5358 0.1190 0.1349 244ARG HB113328 2.612 4.205 5.379 0.6456 2.6364 -0.7004 244ARG HB213329 2.460 4.288 5.380 -1.4567 -1.7239 0.3682 244ARG CG13330 2.475 4.171 5.560 -0.1091 0.4813 -0.3358 244ARG HG113331 2.398 4.224 5.620 -2.6075 -1.8284 -1.2606 244ARG HG213332 2.552 4.130 5.628 -1.0050 0.4497 0.6757 244ARG CD13333 2.398 4.056 5.503 0.2268 0.3473 0.0764 244ARG HD113334 2.329 4.087 5.422 -2.9976 -0.2228 2.4134 244ARG HD213335 2.340 4.012 5.587 1.3173 -1.9711 -0.2893 244ARG NE13336 2.498 3.950 5.450 -0.5311 -0.2427 -0.7102 244ARG HE13337 2.594 3.967 5.473 -0.3258 -1.5560 -0.5603 244ARG CZ13338 2.477 3.828 5.424 0.3588 -0.0856 0.1978 244ARG NH113339 2.359 3.769 5.415 -0.0360 0.4108 -0.4243 244ARG HH1113340 2.275 3.821 5.429 1.6393 3.2593 0.0671 244ARG HH1213341 2.354 3.670 5.405 0.1994 0.4391 -0.8236 244ARG NH213342 2.586 3.744 5.408 -0.3463 -0.7437 -0.0246 244ARG HH2113343 2.678 3.779 5.392 -0.3258 -0.4151 0.7686 244ARG HH2213344 2.560 3.653 5.374 0.5990 -1.0454 0.0126 244ARG C13345 2.720 4.349 5.605 -0.6282 -0.1945 0.2647 244ARG O13346 2.711 4.368 5.728 -0.3662 0.1266 -0.0891 245ARG N13347 2.833 4.304 5.550 -0.2786 0.7806 -0.1557 245ARG HN13348 2.833 4.282 5.453 1.8819 1.9499 -0.4857 245ARG CA13349 2.954 4.282 5.626 0.0051 -0.1382 -0.3324 245ARG HA13350 2.910 4.230 5.710 2.7542 -1.1215 0.6078 245ARG CB13351 3.065 4.197 5.556 -0.4476 0.2614 -0.5815 245ARG HB113352 3.038 4.090 5.567 0.6739 0.1924 2.4363 245ARG HB213353 3.160 4.205 5.614 -0.5086 0.0371 -0.4522 245ARG CG13354 3.093 4.242 5.411 0.3203 -0.5240 0.0265 245ARG HG113355 3.081 4.352 5.401 1.9729 -0.2016 1.2095 245ARG HG213356 3.014 4.193 5.349 -1.4629 1.3499 0.6684 245ARG CD13357 3.235 4.202 5.369 -0.3723 -0.0929 0.7237 245ARG HD113358 3.311 4.259 5.428 -0.7337 1.8044 -0.5274 245ARG HD213359 3.253 4.239 5.265 -1.6475 0.0561 0.5446 245ARG NE13360 3.248 4.053 5.376 -0.0362 0.3203 0.0919 245ARG HE13361 3.174 4.008 5.327 0.8796 -0.8799 -0.2319 245ARG CZ13362 3.342 3.991 5.443 0.4327 0.0673 0.5348 245ARG NH113363 3.425 4.049 5.528 -0.0708 0.0153 0.2552 245ARG HH1113364 3.435 4.148 5.531 -1.3711 0.2482 -1.5756 245ARG HH1213365 3.484 3.987 5.580 -0.9458 -2.0620 -1.0885 245ARG NH213366 3.346 3.862 5.449 -0.4263 0.5253 0.3885 245ARG HH2113367 3.294 3.803 5.387 -1.2519 1.0235 0.5897 245ARG HH2213368 3.415 3.823 5.509 1.4619 1.4214 -1.1118 245ARG C13369 3.008 4.414 5.688 0.5499 -0.1513 0.1885 245ARG O13370 3.037 4.415 5.807 -0.6610 0.1785 0.0194 246LEU N13371 3.005 4.530 5.614 -0.7483 -0.7963 -0.0247 246LEU HN13372 2.969 4.525 5.521 1.6085 -1.7066 -0.9641 246LEU CA13373 3.054 4.659 5.666 -0.2293 -0.7011 0.2587 246LEU HA13374 3.160 4.640 5.680 0.5419 3.0084 0.5789 246LEU CB13375 3.047 4.763 5.551 -0.0336 -0.6189 0.0491 246LEU HB113376 2.945 4.770 5.505 -0.0498 0.6174 0.2352 246LEU HB213377 3.111 4.726 5.468 2.3055 1.3629 0.8631 246LEU CG13378 3.081 4.907 5.582 -0.0317 -0.0639 0.7600 246LEU HG13379 3.005 4.933 5.659 -0.3742 0.4255 0.2619 246LEU CD113380 3.223 4.913 5.651 0.8973 0.5037 -0.3865 246LEU HD1113381 3.240 5.021 5.672 -0.1073 1.1686 -2.6793 246LEU HD1213382 3.292 4.894 5.567 1.7646 -0.1453 0.4584 246LEU HD1313383 3.232 4.844 5.738 -2.2933 -0.2732 -0.5339 246LEU CD213384 3.076 5.009 5.463 0.2141 0.0403 -0.5529 246LEU HD2113385 3.122 5.108 5.484 0.5576 -0.1325 -0.4856 246LEU HD2213386 2.972 5.024 5.429 -0.5525 -4.7356 -1.0071 246LEU HD2313387 3.129 4.960 5.378 0.6923 1.0938 -0.8834 246LEU C13388 2.991 4.703 5.793 1.1783 0.1917 -0.9274 246LEU O13389 3.048 4.735 5.899 -0.7493 0.0043 0.0564 247LEU N13390 2.853 4.700 5.788 -0.1662 0.3615 -0.1375 247LEU HN13391 2.813 4.677 5.700 0.2650 0.0301 -0.2516 247LEU CA13392 2.766 4.737 5.900 0.5655 0.2124 -0.0439 247LEU HA13393 2.807 4.835 5.921 0.2583 0.3280 0.0163 247LEU CB13394 2.612 4.757 5.857 0.9280 -0.8912 0.7424 247LEU HB113395 2.549 4.766 5.948 0.5566 -0.2510 0.4281 247LEU HB213396 2.584 4.665 5.801 1.1982 -0.4349 -0.1600 247LEU CG13397 2.586 4.874 5.760 -0.3458 0.0695 0.8146 247LEU HG13398 2.685 4.898 5.714 -0.8235 3.6743 1.4085 247LEU CD113399 2.469 4.833 5.667 0.4050 -0.7682 -0.4955 247LEU HD1113400 2.464 4.906 5.584 1.4843 -1.6406 -1.3675 247LEU HD1213401 2.366 4.829 5.710 0.1725 1.2755 -0.7480 247LEU HD1313402 2.496 4.732 5.629 -0.2445 -0.6739 -1.2307 247LEU CD213403 2.547 5.010 5.830 0.6823 0.1709 0.5464 247LEU HD2113404 2.449 5.002 5.881 1.0773 0.9039 1.4425 247LEU HD2213405 2.542 5.081 5.745 1.5106 0.8244 1.0270 247LEU HD2313406 2.626 5.038 5.903 0.0377 1.1290 0.8849 247LEU C13407 2.782 4.656 6.030 0.2960 -0.4817 0.1151 247LEU O13408 2.773 4.711 6.141 0.1008 0.1140 0.1965 248SER N13409 2.810 4.527 6.021 -0.8999 -0.1013 0.2922 248SER HN13410 2.835 4.491 5.932 0.2713 0.0490 0.5420 248SER CA13411 2.830 4.432 6.128 0.0835 0.1143 0.2966 248SER HA13412 2.739 4.427 6.186 1.5451 1.9127 2.9874 248SER CB13413 2.855 4.288 6.077 -0.0110 -0.6385 -0.2128 248SER HB113414 2.880 4.223 6.164 -0.0115 -0.0075 0.2629 248SER HB213415 2.937 4.288 6.002 0.2389 -3.3713 -0.0569 248SER OG13416 2.730 4.241 6.014 -0.3961 0.5438 0.2027 248SER HG113417 2.705 4.282 5.931 -1.0728 0.6793 0.4655 248SER C13418 2.942 4.467 6.222 -0.0695 -0.2513 0.1034 248SER O13419 2.943 4.433 6.340 -0.0674 -0.1000 -0.5202 249ILE N13420 3.054 4.519 6.163 -0.3051 -0.2637 -0.1260 249ILE HN13421 3.053 4.524 6.063 -1.0221 -1.7398 -0.2072 249ILE CA13422 3.169 4.581 6.222 -0.8013 0.5648 0.0234 249ILE HA13423 3.213 4.507 6.286 2.2530 0.9603 -1.4461 249ILE CB13424 3.278 4.621 6.111 0.4537 -0.2449 -0.1345 249ILE HB13425 3.259 4.721 6.067 0.5067 -0.4220 -0.5653 249ILE CG213426 3.416 4.628 6.183 -0.0655 -0.4022 -0.0333 249ILE HG2113427 3.485 4.677 6.111 0.1141 1.5651 1.3934 249ILE HG2213428 3.457 4.526 6.204 -1.3039 -0.9025 0.0262 249ILE HG2313429 3.416 4.699 6.268 0.6118 1.0874 -1.2357 249ILE CG113430 3.282 4.524 5.991 -0.3032 -0.3304 0.8047 249ILE HG1113431 3.190 4.534 5.928 1.5539 0.4044 -1.9711 249ILE HG1213432 3.268 4.421 6.030 -2.2599 -0.1624 0.6369 249ILE CD13433 3.408 4.525 5.899 -0.0877 -0.4535 -0.4828 249ILE HD113434 3.388 4.445 5.825 -1.7253 1.5067 -2.2951 249ILE HD213435 3.503 4.509 5.954 1.4880 0.5280 -2.7596 249ILE HD313436 3.391 4.621 5.845 0.6709 -0.2824 -0.4224 249ILE C13437 3.133 4.708 6.299 -0.6311 0.4830 -0.7036 249ILE O13438 3.180 4.725 6.412 -0.4335 -0.1391 0.5576 250ILE N13439 3.039 4.790 6.244 -0.5870 -0.4371 0.3785 250ILE HN13440 3.023 4.779 6.146 2.9866 -1.7968 -0.1850 250ILE CA13441 2.993 4.916 6.301 -0.2176 -0.0146 0.1081 250ILE HA13442 3.079 4.963 6.347 0.2350 -1.0742 0.3897 250ILE CB13443 2.931 5.014 6.200 0.2222 0.0059 0.3370 250ILE HB13444 2.828 4.976 6.181 0.8526 -3.9305 3.4436 250ILE CG213445 2.905 5.151 6.267 0.1048 -0.9028 -0.4999 250ILE HG2113446 3.000 5.189 6.310 -0.4698 -1.9861 1.8747 250ILE HG2213447 2.828 5.145 6.346 1.1891 1.1907 0.7994 250ILE HG2313448 2.876 5.224 6.188 2.4991 -2.0936 -2.6493 250ILE CG113449 3.025 5.039 6.078 0.0198 -0.2097 0.2369 250ILE HG1113450 2.988 5.121 6.014 0.7552 0.8647 1.1359 250ILE HG1213451 3.039 4.943 6.024 -1.1438 -1.4316 1.9957 250ILE CD13452 3.172 5.076 6.115 -0.1104 0.0537 1.1138 250ILE HD113453 3.237 5.061 6.026 -1.2980 1.8108 -0.1174 250ILE HD213454 3.220 5.010 6.190 -0.5351 -1.6252 -0.0275 250ILE HD313455 3.175 5.177 6.160 0.0064 0.1394 0.9127 250ILE C13456 2.922 4.879 6.435 -0.3210 0.6822 0.0561 250ILE O13457 2.947 4.940 6.538 -0.7967 -0.1407 0.0557 251VAL N13458 2.835 4.778 6.438 -0.1644 0.6003 -0.5834 251VAL HN13459 2.812 4.736 6.350 -1.0415 0.9915 -0.5487 251VAL CA13460 2.788 4.715 6.559 -0.0876 -1.5040 -0.5125 251VAL HA13461 2.731 4.794 6.607 0.9714 -0.7628 -0.4427 251VAL CB13462 2.698 4.594 6.540 0.2674 -0.4786 0.1893 251VAL HB13463 2.747 4.504 6.498 -2.2315 -1.1005 -1.6465 251VAL CG113464 2.620 4.570 6.670 -0.4918 0.8772 0.4070 251VAL HG1113465 2.564 4.660 6.703 0.2196 1.2868 0.5020 251VAL HG1213466 2.687 4.543 6.755 0.8363 1.7354 -0.3362 251VAL HG1313467 2.549 4.485 6.661 -0.0291 -0.0485 3.8983 251VAL CG213468 2.586 4.635 6.435 0.3243 1.1850 0.3283 251VAL HG2113469 2.645 4.644 6.341 -1.4381 1.0998 -0.8323 251VAL HG2213470 2.541 4.732 6.465 -1.1348 -0.0784 2.5351 251VAL HG2313471 2.513 4.552 6.443 -0.4253 1.7150 -0.8412 251VAL C13472 2.897 4.677 6.660 0.4098 0.2342 -0.3119 251VAL O13473 2.912 4.727 6.772 -0.3294 -0.4528 -0.5269 252VAL N13474 2.986 4.580 6.626 0.4739 -0.8689 0.2327 252VAL HN13475 2.980 4.531 6.540 -1.4493 -2.3955 1.1489 252VAL CA13476 3.081 4.524 6.722 -0.4485 -0.0787 -0.1118 252VAL HA13477 3.018 4.487 6.802 -0.1903 0.9865 0.6159 252VAL CB13478 3.167 4.400 6.678 1.1602 0.3616 -0.1957 252VAL HB13479 3.239 4.422 6.596 3.1739 -0.3181 1.3003 252VAL CG113480 3.261 4.349 6.786 0.4941 0.0559 -0.1091 252VAL HG1113481 3.208 4.315 6.878 0.0046 -2.7470 -1.3063 252VAL HG1213482 3.324 4.434 6.818 -0.7598 0.4912 1.3508 252VAL HG1313483 3.326 4.266 6.750 0.4992 0.3112 -0.6978 252VAL CG213484 3.072 4.280 6.637 0.1539 0.0383 -0.3292 252VAL HG2113485 2.990 4.311 6.568 0.0363 -1.8863 -1.1048 252VAL HG2213486 3.022 4.236 6.725 -1.1383 0.8535 -0.6284 252VAL HG2313487 3.116 4.204 6.569 0.0175 -1.1097 0.8338 252VAL C13488 3.171 4.631 6.782 -0.6609 -0.6717 -0.2597 252VAL O13489 3.197 4.639 6.904 -0.1898 0.0609 -0.5595 253LEU N13490 3.216 4.726 6.695 0.2001 -0.3065 -0.6760 253LEU HN13491 3.181 4.714 6.602 -2.0443 -0.5103 0.1180 253LEU CA13492 3.296 4.839 6.735 0.2467 -0.7397 0.4442 253LEU HA13493 3.387 4.791 6.770 0.2929 -0.3186 0.9165 253LEU CB13494 3.330 4.929 6.604 0.1712 -0.0064 -0.0472 253LEU HB113495 3.231 4.938 6.555 0.7410 -0.2495 -1.2865 253LEU HB213496 3.392 4.864 6.538 2.3957 1.7449 0.1936 253LEU CG13497 3.398 5.066 6.632 0.2296 0.6174 0.1749 253LEU HG13498 3.338 5.130 6.700 -0.3653 2.2631 -1.7898 253LEU CD113499 3.532 5.038 6.697 -0.0529 0.3442 -0.0559 253LEU HD1113500 3.518 4.986 6.794 0.6621 -1.9375 -1.1108 253LEU HD1213501 3.590 5.133 6.704 -0.3370 0.5451 -0.3777 253LEU HD1313502 3.586 4.961 6.638 -0.7955 -0.7442 0.6641 253LEU CD213503 3.426 5.135 6.500 0.1645 -0.1399 -0.8499 253LEU HD2113504 3.466 5.238 6.512 0.2240 -0.4451 2.5639 253LEU HD2213505 3.336 5.146 6.437 -1.9598 1.3753 2.1982 253LEU HD2313506 3.491 5.076 6.431 1.6181 -0.4598 0.7242 253LEU C13507 3.233 4.933 6.843 -0.6024 -0.1288 -0.5018 253LEU O13508 3.294 4.961 6.945 -0.3982 -0.4458 0.7706 254VAL N13509 3.106 4.971 6.821 -0.1644 0.0086 -0.0789 254VAL HN13510 3.063 4.961 6.731 0.4035 0.1776 -0.3730 254VAL CA13511 3.037 5.052 6.920 0.0771 -0.0491 -0.2185 254VAL HA13512 3.096 5.139 6.946 -0.3077 0.6476 -1.6001 254VAL CB13513 2.915 5.123 6.859 -0.3669 -0.1474 -0.5324 254VAL HB13514 2.853 5.040 6.819 0.6105 -1.8607 1.2781 254VAL CG113515 2.844 5.209 6.971 -0.9566 -0.1354 -0.1058 254VAL HG1113516 2.924 5.259 7.029 -0.6830 -0.2477 -0.3846 254VAL HG1213517 2.775 5.149 7.036 0.1194 -1.8283 -0.4616 254VAL HG1313518 2.779 5.292 6.937 -1.6029 -0.8963 -0.7480 254VAL CG213519 2.958 5.230 6.746 0.1566 0.3947 -0.0779 254VAL HG2113520 2.876 5.303 6.728 1.3952 1.2523 -2.8078 254VAL HG2213521 2.981 5.169 6.656 -1.1535 0.2460 -0.3333 254VAL HG2313522 3.052 5.284 6.768 -0.4865 2.3829 -1.8637 254VAL C13523 3.010 4.980 7.056 0.0497 0.0469 0.3688 254VAL O13524 3.036 5.029 7.165 0.2204 0.8234 0.0943 255VAL N13525 2.976 4.852 7.040 0.9611 -0.4788 0.5034 255VAL HN13526 2.956 4.805 6.954 -0.1981 0.8975 -0.0182 255VAL CA13527 2.959 4.761 7.154 0.2171 0.6100 1.0023 255VAL HA13528 2.874 4.797 7.211 -3.3331 -2.2656 -1.9315 255VAL CB13529 2.911 4.623 7.089 0.5298 -0.4703 0.0136 255VAL HB13530 2.979 4.599 7.005 0.5772 1.6918 -0.6161 255VAL CG113531 2.902 4.513 7.192 0.0608 -0.0547 0.9647 255VAL HG1113532 2.858 4.428 7.136 0.8964 -1.5268 2.4331 255VAL HG1213533 2.852 4.536 7.288 1.3407 -0.9153 1.8839 255VAL HG1313534 3.008 4.481 7.205 0.6869 -0.0713 -2.9462 255VAL CG213535 2.769 4.655 7.043 -0.5224 -0.1169 -0.6427 255VAL HG2113536 2.731 4.567 6.986 -0.7450 1.3563 -2.9076 255VAL HG2213537 2.755 4.745 6.980 -2.9633 0.7322 0.9678 255VAL HG2313538 2.701 4.681 7.127 0.6144 1.5740 -0.1941 255VAL C13539 3.081 4.736 7.240 -0.2703 0.5444 0.5897 255VAL O13540 3.084 4.745 7.360 -0.9491 -0.2903 0.3604 256THR N13541 3.195 4.719 7.170 0.1538 0.0173 0.3491 256THR HN13542 3.206 4.713 7.071 -1.0651 -0.6909 0.2511 256THR CA13543 3.323 4.686 7.240 0.0744 0.1017 0.9475 256THR HA13544 3.312 4.601 7.305 0.4026 -1.6230 -1.1151 256THR CB13545 3.432 4.651 7.137 -0.0457 -0.2870 0.2305 256THR HB13546 3.437 4.736 7.065 0.0727 -0.7697 -0.3439 256THR OG113547 3.396 4.539 7.055 -0.1232 -0.5515 0.0343 256THR HG113548 3.341 4.573 6.984 -0.2068 -0.1209 0.3013 256THR CG213549 3.561 4.622 7.209 -0.0381 0.0722 -0.3061 256THR HG2113550 3.550 4.538 7.281 1.4632 2.4656 2.9760 256THR HG2213551 3.598 4.702 7.277 -0.4544 -0.8160 1.0060 256THR HG2313552 3.645 4.614 7.137 2.1733 2.5300 1.7741 256THR C13553 3.372 4.805 7.322 0.5870 0.0884 0.0002 256THR O13554 3.408 4.784 7.433 0.1047 0.2215 -0.8303 257PHE N13555 3.353 4.922 7.267 -0.8466 -0.3438 -0.1015 257PHE HN13556 3.316 4.927 7.175 -0.7441 -1.8611 -0.2419 257PHE CA13557 3.394 5.045 7.336 0.1530 0.9607 -0.4405 257PHE HA13558 3.493 5.031 7.376 -0.7084 -0.3030 1.3966 257PHE CB13559 3.402 5.165 7.242 -0.1859 -0.8512 0.5650 257PHE HB113560 3.306 5.177 7.187 -0.0384 -3.7488 -0.4787 257PHE HB213561 3.480 5.159 7.163 -0.6624 -0.1803 0.0324 257PHE CG13562 3.431 5.299 7.316 -0.0829 -0.2819 -0.3416 257PHE CD113563 3.550 5.308 7.383 -0.5430 -0.4165 -0.5554 257PHE HD113564 3.627 5.234 7.372 0.4524 0.3658 0.6786 257PHE CE113565 3.580 5.432 7.450 -0.1931 0.6303 0.2085 257PHE HE113566 3.669 5.418 7.510 0.4911 -1.1439 -1.1315 257PHE CZ13567 3.491 5.540 7.442 0.1563 0.2097 -0.5985 257PHE HZ13568 3.517 5.631 7.494 0.3556 -0.6140 0.7886 257PHE CD213569 3.332 5.404 7.327 0.9035 0.0813 0.0747 257PHE HD213570 3.235 5.387 7.284 -0.4152 -0.6361 3.1012 257PHE CE213571 3.363 5.526 7.383 -0.4741 0.0416 -0.0244 257PHE HE213572 3.296 5.606 7.410 0.0043 0.4436 -0.0094 257PHE C13573 3.298 5.065 7.455 -0.2208 -0.1831 -0.0862 257PHE O13574 3.325 5.102 7.570 -0.0610 0.1048 -0.1331 258ALA N13575 3.175 5.032 7.433 0.3591 0.1835 0.5499 258ALA HN13576 3.150 5.000 7.342 -0.5912 -0.7057 1.1110 258ALA CA13577 3.071 5.050 7.537 -0.3610 0.3317 -0.3141 258ALA HA13578 3.068 5.156 7.560 -2.1583 0.0711 0.8841 258ALA CB13579 2.937 5.005 7.483 -0.1151 0.8500 0.1803 258ALA HB113580 2.919 4.897 7.463 -0.0765 1.0865 -1.2093 258ALA HB213581 2.911 5.058 7.390 0.3180 1.3203 0.3224 258ALA HB313582 2.849 5.031 7.547 0.5550 1.9087 0.6866 258ALA C13583 3.092 4.969 7.663 -0.2327 0.4325 -0.8047 258ALA O13584 3.113 5.019 7.770 0.1474 0.6106 -0.1966 259LEU N13585 3.095 4.838 7.639 -0.2643 0.5597 0.1986 259LEU HN13586 3.095 4.806 7.545 0.9093 -0.6757 0.5782 259LEU CA13587 3.118 4.735 7.725 0.7108 0.1980 0.4488 259LEU HA13588 3.042 4.744 7.801 -0.4573 1.5589 -0.8161 259LEU CB13589 3.096 4.595 7.658 -0.2251 0.0168 -0.1531 259LEU HB113590 3.136 4.520 7.729 0.0708 0.5882 0.2928 259LEU HB213591 3.154 4.594 7.563 -2.5182 1.9344 -1.7164 259LEU CG13592 2.947 4.567 7.616 0.8886 0.0199 -0.2696 259LEU HG13593 2.921 4.650 7.547 -2.0928 0.5387 1.2968 259LEU CD113594 2.935 4.430 7.550 0.2567 0.0591 -0.0883 259LEU HD1113595 2.830 4.406 7.523 -0.0361 0.5824 0.5646 259LEU HD1213596 2.977 4.351 7.617 3.4636 0.5913 -1.2963 259LEU HD1313597 2.992 4.407 7.458 -0.6712 -2.7384 -0.0662 259LEU CD213598 2.842 4.567 7.735 0.2608 0.1414 0.0431 259LEU HD2113599 2.834 4.660 7.794 0.3263 -0.1614 0.5341 259LEU HD2213600 2.890 4.491 7.800 -1.8747 -2.2784 -0.9849 259LEU HD2313601 2.740 4.530 7.710 -1.2355 2.1738 2.6484 259LEU C13602 3.246 4.732 7.808 0.2941 0.3930 -0.3362 259LEU O13603 3.242 4.694 7.923 0.4261 -0.0864 -0.0967 260CYS N13604 3.361 4.771 7.749 0.3252 -0.3053 -0.1391 260CYS HN13605 3.360 4.789 7.651 0.0523 -1.5364 -0.3724 260CYS CA13606 3.486 4.762 7.819 0.2167 -0.6231 1.0192 260CYS HA13607 3.485 4.681 7.890 1.1072 -1.0035 0.6128 260CYS CB13608 3.599 4.725 7.723 -0.7007 -0.3700 0.2403 260CYS HB113609 3.693 4.713 7.781 0.0168 0.0378 -0.8160 260CYS HB213610 3.608 4.800 7.642 -1.1211 -1.4557 -0.8451 260CYS SG13611 3.563 4.569 7.632 -0.0011 -0.3105 -0.3753 260CYS HG113612 3.493 4.629 7.536 -1.4652 0.8819 1.3821 260CYS C13613 3.525 4.892 7.889 -0.2211 0.2965 -0.4267 260CYS O13614 3.621 4.884 7.966 -0.3758 -0.2006 -0.6281 261TRP N13615 3.458 5.005 7.858 0.2003 -0.4650 -0.3460 261TRP HN13616 3.392 4.995 7.785 -0.1569 -1.5445 0.1048 261TRP CA13617 3.478 5.135 7.918 0.3595 0.9072 0.1505 261TRP HA13618 3.583 5.129 7.942 0.6049 -1.3863 -1.1554 261TRP CB13619 3.465 5.255 7.814 0.3080 -0.3433 0.4111 261TRP HB113620 3.365 5.261 7.767 0.1555 2.0484 0.8643 261TRP HB213621 3.533 5.230 7.730 1.4038 -0.0422 1.1895 261TRP CG13622 3.510 5.393 7.864 -0.0409 1.0769 -0.3429 261TRP CD113623 3.431 5.501 7.865 -0.4991 -0.9198 -0.5119 261TRP HD113624 3.336 5.515 7.815 -0.2957 0.9836 -0.4062 261TRP NE113625 3.505 5.605 7.929 0.4024 -0.2192 -0.1239 261TRP HE113626 3.477 5.696 7.949 0.2626 -0.7053 2.3346 261TRP CE213627 3.632 5.562 7.963 -0.2431 0.0382 0.1191 261TRP CD213628 3.641 5.427 7.925 0.0744 -0.1714 -0.0882 261TRP CE313629 3.768 5.365 7.931 -0.3465 1.0018 -0.4290 261TRP HE313630 3.788 5.262 7.906 2.0488 1.1071 0.7921 261TRP CZ313631 3.869 5.432 8.002 -0.0388 -0.6903 0.1538 261TRP HZ313632 3.965 5.386 8.020 0.7943 0.7979 -0.3280 261TRP CZ213633 3.733 5.630 8.031 0.0011 -0.2170 -0.1861 261TRP HZ213634 3.728 5.730 8.071 -0.7065 0.1892 -1.2335 261TRP CH213635 3.849 5.559 8.058 -0.8630 -0.0514 -0.1893 261TRP HH213636 3.936 5.602 8.105 2.3899 -2.3258 -3.4851 261TRP C13637 3.388 5.166 8.047 0.1317 0.0266 -1.2177 261TRP O13638 3.416 5.243 8.140 -0.0459 -0.0282 0.0057 262MET N13639 3.273 5.096 8.066 0.2126 0.0236 0.0921 262MET HN13640 3.222 5.053 7.991 -0.4564 -0.2658 0.7068 262MET CA13641 3.200 5.101 8.194 -0.4216 0.1184 -0.0355 262MET HA13642 3.181 5.207 8.202 -0.9245 0.0628 -0.4176 262MET CB13643 3.058 5.047 8.171 -0.2560 -0.5158 0.2694 262MET HB113644 3.010 5.122 8.105 -2.6124 -0.6499 1.6991 262MET HB213645 3.002 5.047 8.267 -1.6441 0.3657 -0.5231 262MET CG13646 3.034 4.901 8.111 0.2557 -0.2075 -0.2283 262MET HG113647 3.076 4.830 8.186 0.8069 1.3029 0.9421 262MET HG213648 3.080 4.888 8.011 -0.3509 1.8110 -0.8165 262MET SD13649 2.852 4.866 8.097 0.2132 -0.2423 -0.0595 262MET CE13650 2.827 4.953 7.945 -1.2654 -0.1268 -0.1774 262MET HE113651 2.752 5.033 7.958 0.3459 1.2787 0.8182 262MET HE213652 2.782 4.882 7.871 0.7095 -0.6974 -0.9027 262MET HE313653 2.911 4.997 7.887 0.0740 -2.2691 0.0050 262MET C13654 3.269 5.052 8.324 -0.3747 0.5459 0.2021 262MET O13655 3.255 5.122 8.421 0.0052 -0.0623 -0.1441 263PRO N13656 3.340 4.932 8.323 -0.4342 -0.0474 -0.1010 263PRO CD13657 3.389 4.857 8.204 -0.1888 -0.9686 -0.2774 263PRO HD113658 3.482 4.898 8.158 -0.8044 -0.4657 -1.1138 263PRO HD213659 3.303 4.828 8.140 -1.5842 0.8061 0.7118 263PRO CA13660 3.374 4.863 8.449 -0.0345 -0.2632 -0.1534 263PRO HA13661 3.282 4.820 8.485 -0.7232 1.3540 0.1009 263PRO CB13662 3.485 4.767 8.404 0.1668 0.6999 -0.0614 263PRO HB113663 3.507 4.686 8.476 2.6621 2.2749 1.0756 263PRO HB213664 3.573 4.834 8.393 -0.4620 1.3931 -1.0953 263PRO CG13665 3.434 4.725 8.269 -0.1189 -0.1434 0.4641 263PRO HG113666 3.519 4.681 8.212 -0.9600 0.9087 -1.7084 263PRO HG213667 3.355 4.647 8.270 -0.6486 0.3845 0.3122 263PRO C13668 3.415 4.944 8.576 -0.5792 1.3582 -1.0153 263PRO O13669 3.371 4.920 8.689 0.4925 -0.0940 -0.3692 264TYR N13670 3.497 5.046 8.565 -0.7663 0.0265 -0.4508 264TYR HN13671 3.537 5.068 8.476 0.5185 -2.0336 -0.4587 264TYR CA13672 3.547 5.126 8.675 -0.2462 1.0113 -0.5085 264TYR HA13673 3.577 5.062 8.757 0.4607 0.8147 -0.9107 264TYR CB13674 3.665 5.205 8.628 0.1930 0.4613 0.1754 264TYR HB113675 3.648 5.253 8.529 -0.3692 -2.9382 -1.5175 264TYR HB213676 3.743 5.127 8.617 -0.2558 -0.1323 1.0650 264TYR CG13677 3.716 5.306 8.723 -0.1498 -0.1490 -0.2933 264TYR CD113678 3.750 5.260 8.851 0.6959 0.1074 -0.1482 264TYR HD113679 3.759 5.157 8.881 0.4427 0.1516 0.0817 264TYR CE113680 3.778 5.354 8.949 0.0189 0.0289 1.1635 264TYR HE113681 3.815 5.318 9.044 2.2611 -1.3309 -0.1466 264TYR CZ13682 3.776 5.495 8.921 -0.0851 -0.1452 0.7046 264TYR OH13683 3.825 5.580 9.019 -0.2804 -0.7999 -0.5058 264TYR HH13684 3.844 5.526 9.095 1.0680 1.0458 0.5460 264TYR CD213685 3.720 5.442 8.692 0.0453 -0.1123 0.4691 264TYR HD213686 3.697 5.466 8.589 -1.2531 0.6176 0.9006 264TYR CE213687 3.744 5.541 8.789 0.4526 0.1997 -0.3055 264TYR HE213688 3.744 5.646 8.762 1.6002 0.2672 -0.1025 264TYR C13689 3.441 5.227 8.729 -0.7599 0.7394 -0.2485 264TYR O13690 3.401 5.218 8.845 0.1420 -0.2845 0.1724 265HSE N13691 3.386 5.315 8.642 -0.6118 0.4930 0.4019 265HSE HN13692 3.406 5.299 8.546 -1.3351 1.7763 -0.0024 265HSE CA13693 3.279 5.411 8.672 0.9766 0.7475 0.4934 265HSE HA13694 3.314 5.444 8.769 1.2578 -1.1849 1.0946 265HSE CB13695 3.247 5.522 8.573 -0.4328 1.4297 -0.2503 265HSE HB113696 3.151 5.568 8.603 -0.3995 -0.1208 2.5265 265HSE HB213697 3.232 5.476 8.472 -0.2123 -0.2034 0.4265 265HSE ND113698 3.383 5.720 8.652 0.6751 0.1295 -1.5381 265HSE CG13699 3.359 5.621 8.560 -0.1286 0.1948 0.1504 265HSE CE113700 3.458 5.806 8.587 0.7076 0.2876 -0.0317 265HSE HE113701 3.498 5.903 8.616 0.1988 1.2191 -2.2393 265HSE NE213702 3.488 5.768 8.457 0.6501 0.6868 0.1397 265HSE HE213703 3.564 5.804 8.403 2.2888 2.3865 3.2717 265HSE CD213704 3.421 5.648 8.440 1.0521 -0.3663 0.0780 265HSE HD213705 3.390 5.595 8.351 -2.2818 1.5949 -0.0569 265HSE C13706 3.153 5.334 8.708 0.0310 0.2476 0.3935 265HSE O13707 3.076 5.384 8.791 -0.2119 -0.1331 0.8338 266LEU N13708 3.119 5.209 8.657 -0.0639 0.8550 -0.0064 266LEU HN13709 3.179 5.165 8.591 0.7110 1.1991 0.4580 266LEU CA13710 2.997 5.134 8.694 -0.3277 -0.3346 -0.0416 266LEU HA13711 2.906 5.192 8.692 -0.7258 -0.9630 -0.9636 266LEU CB13712 2.971 5.020 8.587 0.2783 0.1290 0.5775 266LEU HB113713 3.059 4.952 8.580 1.5233 1.6752 0.6597 266LEU HB213714 2.944 5.073 8.493 -0.5781 0.4635 1.0013 266LEU CG13715 2.848 4.918 8.621 -0.5584 -0.6454 -0.2441 266LEU HG13716 2.887 4.864 8.710 -1.6588 -1.5026 -0.2522 266LEU CD113717 2.711 4.984 8.663 0.1605 -0.5877 0.4562 266LEU HD1113718 2.649 4.907 8.714 0.8592 -1.8694 -0.5623 266LEU HD1213719 2.663 5.035 8.577 1.9115 -0.0592 -0.2623 266LEU HD1313720 2.732 5.060 8.741 0.4941 0.8674 -1.0079 266LEU CD213721 2.825 4.820 8.508 0.5728 0.1634 -0.0569 266LEU HD2113722 2.919 4.764 8.485 0.1236 -1.7091 2.2151 266LEU HD2213723 2.782 4.873 8.420 -0.1226 -2.6195 -1.5357 266LEU HD2313724 2.757 4.741 8.546 -0.6484 1.1255 -0.1851 266LEU C13725 3.008 5.078 8.839 0.2061 0.1783 -0.0595 266LEU O13726 2.922 5.106 8.927 0.7530 0.3500 1.0659 267VAL N13727 3.116 5.012 8.875 0.5433 -0.0681 -0.2197 267VAL HN13728 3.190 4.984 8.813 0.6914 0.3617 -0.2418 267VAL CA13729 3.122 4.962 9.012 -0.5269 0.7192 -0.1784 267VAL HA13730 3.038 4.896 9.027 0.6957 -0.3450 2.7714 267VAL CB13731 3.239 4.869 9.034 -0.5910 -0.2810 -0.1117 267VAL HB13732 3.332 4.917 8.998 -0.0942 0.9511 2.5796 267VAL CG113733 3.263 4.835 9.186 -0.7982 0.0209 -0.2277 267VAL HG1113734 3.302 4.928 9.234 0.7016 -0.3779 -0.6256 267VAL HG1213735 3.337 4.754 9.202 0.0840 0.7283 -0.6412 267VAL HG1313736 3.164 4.805 9.227 -1.1560 2.3734 0.8404 267VAL CG213737 3.210 4.739 8.957 -0.4876 0.7087 -0.3772 267VAL HG2113738 3.291 4.663 8.967 0.9730 2.2330 -0.0295 267VAL HG2213739 3.190 4.750 8.848 -0.0142 -0.6546 -0.6189 267VAL HG2313740 3.115 4.703 9.001 0.3905 -0.3006 0.8065 267VAL C13741 3.119 5.072 9.114 0.3180 0.5362 0.4452 267VAL O13742 3.050 5.064 9.218 0.1992 -0.0840 0.1407 268LYS N13743 3.193 5.184 9.091 0.5807 -0.6166 -0.6669 268LYS HN13744 3.255 5.189 9.012 1.1531 1.7388 -0.1591 268LYS CA13745 3.185 5.305 9.167 0.3696 -0.2574 -0.1427 268LYS HA13746 3.210 5.271 9.267 -1.6730 -1.7868 -0.0942 268LYS CB13747 3.297 5.393 9.112 -0.8374 -0.6638 0.6975 268LYS HB113748 3.271 5.399 9.004 1.1900 -2.0546 0.0595 268LYS HB213749 3.394 5.339 9.113 0.2815 1.2134 -0.4500 268LYS CG13750 3.304 5.536 9.177 0.2700 -0.0947 -0.0176 268LYS HG113751 3.202 5.573 9.156 0.2896 -0.1031 -0.1255 268LYS HG213752 3.374 5.600 9.118 -0.2482 0.3697 -0.1396 268LYS CD13753 3.324 5.536 9.329 -0.1630 -0.3443 0.3918 268LYS HD113754 3.427 5.499 9.350 -1.3638 -2.7336 2.5531 268LYS HD213755 3.258 5.461 9.377 0.5480 -0.2896 1.4793 268LYS CE13756 3.304 5.676 9.395 0.0189 -0.3150 -0.1815 268LYS HE113757 3.201 5.711 9.375 -0.1700 -1.0573 -0.5597 268LYS HE213758 3.371 5.752 9.351 -1.9498 0.3335 -2.2656 268LYS NZ13759 3.328 5.668 9.539 -0.1214 0.2354 -0.6671 268LYS HZ113760 3.400 5.738 9.568 -0.0497 -0.6780 1.5740 268LYS HZ213761 3.376 5.580 9.568 0.7002 0.9130 0.0865 268LYS HZ313762 3.243 5.688 9.595 0.2363 -2.1184 0.8330 268LYS C13763 3.045 5.366 9.173 -1.0325 0.0687 -1.1040 268LYS O13764 3.013 5.414 9.280 -0.9920 0.1353 -0.1763 269THR N13765 2.966 5.372 9.061 0.7450 -0.8405 -0.5138 269THR HN13766 3.003 5.334 8.977 -0.3856 -2.5693 -0.2706 269THR CA13767 2.826 5.426 9.052 -0.2151 0.1288 0.5583 269THR HA13768 2.829 5.528 9.087 -0.9264 -0.2052 1.6445 269THR CB13769 2.774 5.440 8.907 -0.0059 -1.0813 0.5855 269THR HB13770 2.757 5.337 8.870 -2.0649 -1.2661 1.8819 269THR OG113771 2.865 5.520 8.837 0.2574 -0.0796 0.0491 269THR HG113772 2.940 5.466 8.811 -1.1946 -2.3181 0.2960 269THR CG213773 2.641 5.525 8.905 0.8351 0.3833 -0.1876 269THR HG2113774 2.659 5.626 8.947 1.0024 -0.2950 1.4502 269THR HG2213775 2.561 5.473 8.961 2.5151 -3.7301 -1.2253 269THR HG2313776 2.617 5.542 8.798 1.3552 -0.0051 -0.3706 269THR C13777 2.731 5.346 9.133 -0.3040 -0.2959 0.3122 269THR O13778 2.632 5.397 9.190 -0.5427 0.3079 0.0556 270LEU N13779 2.761 5.216 9.149 0.5178 0.6452 -0.5143 270LEU HN13780 2.844 5.173 9.113 0.4012 -2.6556 2.5701 270LEU CA13781 2.665 5.124 9.215 -0.2153 0.5602 0.2426 270LEU HA13782 2.563 5.130 9.179 -0.5109 0.5185 1.0335 270LEU CB13783 2.702 4.972 9.181 -0.6330 -0.2689 0.5550 270LEU HB113784 2.647 4.904 9.250 0.4214 -1.7154 0.0165 270LEU HB213785 2.812 4.965 9.178 -0.5175 1.2368 0.1543 270LEU CG13786 2.652 4.924 9.038 -0.3053 1.3762 0.3561 270LEU HG13787 2.692 5.012 8.983 0.1865 2.4473 2.3271 270LEU CD113788 2.715 4.790 8.998 0.2615 -0.1375 -0.6140 270LEU HD1113789 2.823 4.812 9.010 0.1459 1.5260 -2.2198 270LEU HD1213790 2.681 4.753 8.899 -1.6753 -1.9696 0.6540 270LEU HD1313791 2.682 4.713 9.071 0.0239 -0.3638 -0.9562 270LEU CD213792 2.500 4.926 9.009 0.0333 -0.4501 0.0933 270LEU HD2113793 2.447 4.841 9.058 0.5649 -0.2538 1.0476 270LEU HD2213794 2.481 4.923 8.900 -0.9264 -0.6893 0.2648 270LEU HD2313795 2.450 5.018 9.046 0.0028 -0.6144 0.4655 270LEU C13796 2.640 5.131 9.368 0.0055 0.0556 -0.1687 270LEU O13797 2.526 5.105 9.409 -0.5540 0.4164 -0.4289 271TYR N13798 2.745 5.170 9.443 -0.1864 0.1911 0.6795 271TYR HN13799 2.836 5.176 9.402 -0.1745 1.7568 0.8525 271TYR CA13800 2.746 5.214 9.579 0.0823 -0.1759 -0.5127 271TYR HA13801 2.728 5.128 9.642 0.7452 -0.9348 -1.3382 271TYR CB13802 2.886 5.250 9.625 -0.6205 -0.1287 -0.4060 271TYR HB113803 2.889 5.310 9.718 1.7967 -0.8357 0.0391 271TYR HB213804 2.924 5.317 9.545 -0.5082 0.7083 0.3374 271TYR CG13805 2.975 5.132 9.642 0.1154 0.5971 0.6223 271TYR CD113806 3.084 5.107 9.551 1.3764 -0.2767 0.2984 271TYR HD113807 3.084 5.173 9.466 0.0040 0.7701 1.0623 271TYR CE113808 3.174 5.004 9.571 -0.7336 -0.6076 -0.0640 271TYR HE113809 3.262 4.986 9.512 -0.3617 0.3133 0.1930 271TYR CZ13810 3.170 4.932 9.688 -0.1198 0.7517 -0.2754 271TYR OH13811 3.272 4.835 9.715 -0.9808 0.4921 0.0914 271TYR HH13812 3.255 4.803 9.804 -1.5822 1.9610 0.5431 271TYR CD213813 2.961 5.045 9.752 -0.9257 -0.5262 -0.0633 271TYR HD213814 2.878 5.066 9.819 -2.2752 1.5278 -2.1873 271TYR CE213815 3.061 4.951 9.781 -0.6081 0.1264 0.2275 271TYR HE213816 3.045 4.885 9.864 0.4772 0.4727 0.7380 271TYR C13817 2.653 5.325 9.619 -0.1111 -0.3411 -0.7234 271TYR O13818 2.593 5.323 9.723 0.7058 -0.3607 0.0541 272MET N13819 2.646 5.424 9.532 0.0989 -0.7024 -0.3654 272MET HN13820 2.696 5.419 9.446 -2.4979 -1.9005 -1.9127 272MET CA13821 2.559 5.538 9.539 0.2279 0.0554 -0.1480 272MET HA13822 2.576 5.586 9.634 0.5299 -0.2638 -0.0364 272MET CB13823 2.586 5.645 9.428 -0.5336 -0.0200 0.0340 272MET HB113824 2.520 5.727 9.461 1.3996 0.9677 1.7233 272MET HB213825 2.569 5.610 9.324 1.5578 -1.9616 0.2471 272MET CG13826 2.727 5.694 9.438 0.3739 0.2179 -0.8093 272MET HG113827 2.792 5.606 9.417 -0.2096 0.0632 -2.0381 272MET HG213828 2.742 5.710 9.547 0.7618 1.0529 -0.9766 272MET SD13829 2.758 5.831 9.327 0.5113 0.6048 -0.4944 272MET CE13830 2.927 5.767 9.299 -0.2308 0.2454 0.9555 272MET HE113831 2.935 5.662 9.263 0.7808 -0.2376 2.4800 272MET HE213832 2.977 5.761 9.398 -0.7816 0.5496 1.2529 272MET HE313833 2.979 5.835 9.228 -0.7600 -1.5412 -1.2688 272MET C13834 2.417 5.493 9.526 -0.3231 0.1790 0.1071 272MET O13835 2.333 5.528 9.609 0.0350 0.4423 0.6736 273LEU N13836 2.386 5.411 9.422 -0.5149 0.3017 -0.0573 273LEU HN13837 2.460 5.388 9.359 0.9596 -0.8795 2.0061 273LEU CA13838 2.254 5.355 9.396 0.1492 -0.1548 -0.2148 273LEU HA13839 2.191 5.441 9.381 2.2483 1.2294 -1.5601 273LEU CB13840 2.249 5.289 9.255 0.3297 0.5406 -0.7379 273LEU HB113841 2.330 5.214 9.268 -0.1388 0.2270 0.5867 273LEU HB213842 2.289 5.364 9.185 2.4380 2.1530 2.0072 273LEU CG13843 2.115 5.228 9.221 -0.2276 -0.1092 0.1104 273LEU HG13844 2.036 5.264 9.291 0.4960 -0.7376 1.2832 273LEU CD113845 2.071 5.281 9.087 0.4018 -0.0592 -0.2719 273LEU HD1113846 2.062 5.392 9.077 0.3367 0.3038 2.8696 273LEU HD1213847 1.972 5.238 9.060 1.6700 -2.3802 -1.4526 273LEU HD1313848 2.154 5.248 9.021 0.6722 -1.3537 0.6948 273LEU CD213849 2.135 5.076 9.231 0.2129 -0.1251 -0.1599 273LEU HD2113850 2.207 5.048 9.151 0.6400 -1.8419 0.7650 273LEU HD2213851 2.041 5.021 9.209 1.4060 -2.8955 1.0599 273LEU HD2313852 2.181 5.048 9.328 0.0891 -0.2386 -0.1332 273LEU C13853 2.206 5.262 9.506 0.2115 0.2149 0.1753 273LEU O13854 2.095 5.275 9.559 -0.5168 -0.2894 0.3265 274GLY N13855 2.287 5.169 9.559 0.1124 0.0313 -0.3189 274GLY HN13856 2.372 5.150 9.510 -0.4570 -2.4882 -0.4387 274GLY CA13857 2.247 5.103 9.678 -0.5253 -0.6063 -0.2962 274GLY HA113858 2.305 5.014 9.694 -1.3635 -1.0542 0.3501 274GLY HA213859 2.145 5.073 9.658 0.0326 -1.2452 -2.4196 274GLY C13860 2.248 5.178 9.812 0.0870 0.2603 0.3328 274GLY O13861 2.173 5.144 9.901 -0.4276 0.1299 0.1070 275SER N13862 2.325 5.292 9.824 1.1592 0.5717 0.6349 275SER HN13863 2.383 5.323 9.749 -2.6344 -0.0549 -2.9590 275SER CA13864 2.313 5.382 9.938 -0.4305 -0.3046 -0.3439 275SER HA13865 2.309 5.322 10.028 0.6489 -1.7718 -1.2274 275SER CB13866 2.439 5.480 9.934 0.8953 -0.1098 -0.4075 275SER HB113867 2.459 5.532 9.838 1.6527 1.3502 0.5070 275SER HB213868 2.529 5.415 9.943 -0.4528 -2.0680 -0.3168 275SER OG13869 2.446 5.564 10.049 1.0891 0.0507 0.0200 275SER HG113870 2.358 5.600 10.062 1.2070 0.0436 0.8999 275SER C13871 2.185 5.464 9.937 0.7182 0.0796 -0.7136 275SER O13872 2.140 5.501 10.047 -0.3392 0.0845 -0.3055 276LEU N13873 2.134 5.503 9.813 -0.3560 -0.7648 0.5130 276LEU HN13874 2.189 5.495 9.730 0.2598 0.9351 0.7223 276LEU CA13875 2.003 5.564 9.784 1.0882 -0.1500 -0.1012 276LEU HA13876 1.988 5.661 9.830 0.0951 -0.4922 0.3347 276LEU CB13877 1.993 5.591 9.635 0.6335 -0.1492 0.5396 276LEU HB113878 2.039 5.503 9.585 -1.6708 -0.5111 -1.1086 276LEU HB213879 2.058 5.675 9.601 -0.6007 -0.0692 -1.8862 276LEU CG13880 1.857 5.613 9.570 0.1871 0.5252 0.4915 276LEU HG13881 1.786 5.530 9.594 -0.6777 1.2259 0.4084 276LEU CD113882 1.785 5.745 9.613 0.3151 -0.0643 0.4853 276LEU HD1113883 1.841 5.837 9.587 -0.6584 -0.0179 -1.6745 276LEU HD1213884 1.761 5.740 9.721 -1.9018 0.3828 0.0659 276LEU HD1313885 1.691 5.764 9.556 1.1729 -2.7315 -2.0717 276LEU CD213886 1.866 5.625 9.419 -0.4570 0.4254 -0.4173 276LEU HD2113887 1.880 5.731 9.387 -1.1610 0.6295 -0.0805 276LEU HD2213888 1.765 5.604 9.378 -1.3180 2.0629 0.7160 276LEU HD2313889 1.932 5.554 9.365 -0.0413 1.5831 -1.4948 276LEU C13890 1.884 5.480 9.831 -0.2749 -0.0083 -0.5552 276LEU O13891 1.792 5.529 9.897 -0.4054 0.0847 -0.1480 277LEU N13892 1.890 5.348 9.796 0.1581 -0.2779 0.4376 277LEU HN13893 1.966 5.309 9.746 0.8351 2.6172 -0.9938 277LEU CA13894 1.784 5.253 9.818 -0.7840 -1.4556 0.1370 277LEU HA13895 1.687 5.298 9.825 0.0486 0.2823 1.2938 277LEU CB13896 1.801 5.161 9.689 -0.2323 0.4568 -0.0413 277LEU HB113897 1.723 5.083 9.701 0.0503 0.4538 2.2336 277LEU HB213898 1.897 5.107 9.699 -0.9022 -0.9663 -0.9932 277LEU CG13899 1.773 5.221 9.551 -0.3203 -0.2172 0.4685 277LEU HG13900 1.838 5.303 9.515 1.2338 -2.4228 -2.1385 277LEU CD113901 1.796 5.110 9.459 -0.5085 0.0344 0.0128 277LEU HD1113902 1.714 5.036 9.467 1.3520 -2.0841 0.5740 277LEU HD1213903 1.893 5.058 9.474 -0.3274 0.8805 2.1637 277LEU HD1313904 1.795 5.138 9.352 -0.5396 0.4803 0.1258 277LEU CD213905 1.620 5.261 9.537 -0.4983 0.2087 0.0125 277LEU HD2113906 1.552 5.184 9.580 -1.7143 1.3391 0.1875 277LEU HD2213907 1.583 5.292 9.437 -1.8573 1.0196 0.7330 277LEU HD2313908 1.601 5.356 9.591 -1.2240 -1.9295 3.8588 277LEU C13909 1.815 5.173 9.943 -0.4690 0.4498 0.4393 277LEU O13910 1.735 5.085 9.975 -0.1501 -0.1482 -0.1402 278HSE N13911 1.925 5.196 10.012 0.2485 0.2172 -0.8602 278HSE HN13912 1.989 5.261 9.972 1.3637 -2.0732 -3.0612 278HSE CA13913 1.971 5.128 10.132 0.3011 0.0679 -0.7477 278HSE HA13914 2.077 5.147 10.139 0.2188 0.3540 -0.1757 278HSE CB13915 1.894 5.176 10.253 0.2292 -0.9635 -0.5802 278HSE HB113916 1.908 5.112 10.342 -0.2756 -2.5356 -1.5773 278HSE HB213917 1.784 5.178 10.237 0.2623 0.3975 -0.7503 278HSE ND113918 2.004 5.335 10.413 0.2584 0.5948 0.0308 278HSE CG13919 1.930 5.317 10.296 0.4141 0.0706 -0.6307 278HSE CE113920 2.020 5.462 10.427 -0.5167 0.0804 0.2834 278HSE HE113921 2.074 5.501 10.513 0.9539 -0.6758 -0.2673 278HSE NE213922 1.958 5.527 10.328 -0.7236 -0.5613 -0.3128 278HSE HE213923 1.966 5.626 10.314 1.0673 -0.5209 0.6712 278HSE CD213924 1.898 5.435 10.246 -0.1037 0.7281 -0.8757 278HSE HD213925 1.844 5.457 10.155 0.6149 0.4900 -1.3639 278HSE C13926 1.971 4.974 10.129 0.2625 -0.3024 -0.9914 278HSE O13927 1.897 4.898 10.199 -0.4119 0.0863 0.2550 279TRP N13928 2.056 4.927 10.038 0.7560 0.0566 -0.0286 279TRP HN13929 2.099 4.997 9.981 0.4844 0.5527 0.3667 279TRP CA13930 2.077 4.785 10.023 -0.3831 0.3247 -0.1591 279TRP HA13931 1.988 4.729 10.048 -1.1241 1.0691 -1.0613 279TRP CB13932 2.098 4.740 9.870 -0.3853 -0.0229 -0.2984 279TRP HB113933 2.129 4.634 9.878 2.3854 0.6486 -1.0031 279TRP HB213934 2.189 4.796 9.839 0.6558 -1.8794 -0.7398 279TRP CG13935 1.993 4.762 9.771 0.2228 0.8089 -0.3306 279TRP CD113936 1.860 4.783 9.787 -0.3226 -0.4273 0.3123 279TRP HD113937 1.808 4.805 9.879 1.6320 -1.2494 1.6858 279TRP NE113938 1.799 4.780 9.664 -0.3085 0.2628 -0.2471 279TRP HE113939 1.708 4.807 9.645 -0.2238 0.1982 -0.7555 279TRP CE213940 1.886 4.745 9.570 -0.1697 -0.0701 0.2682 279TRP CD213941 2.007 4.721 9.629 0.0394 -0.7712 -0.6135 279TRP CE313942 2.112 4.677 9.550 -0.4876 0.0472 0.0031 279TRP HE313943 2.211 4.660 9.588 -1.4809 -1.2046 2.2319 279TRP CZ313944 2.097 4.680 9.409 -0.6444 0.3396 1.0261 279TRP HZ313945 2.178 4.662 9.340 -0.7712 0.8686 0.7329 279TRP CZ213946 1.865 4.751 9.432 -0.8922 -0.4706 -0.2398 279TRP HZ213947 1.773 4.775 9.381 -0.9904 0.0748 0.1898 279TRP CH213948 1.982 4.723 9.353 0.3539 0.5584 0.5967 279TRP HH213949 1.976 4.755 9.250 0.4609 0.8019 0.6651 279TRP C13950 2.195 4.747 10.118 0.1459 0.1561 0.0712 279TRP O13951 2.274 4.828 10.164 -0.2424 0.7366 -0.0194 280PRO N13952 2.201 4.621 10.165 -0.6399 -0.2855 -0.5385 280PRO CD13953 2.082 4.528 10.176 -0.4126 0.2060 0.0442 280PRO HD113954 2.066 4.476 10.079 0.9009 -1.5340 0.7062 280PRO HD213955 1.995 4.583 10.217 1.5100 2.0768 1.9013 280PRO CA13956 2.307 4.563 10.250 -0.5506 -0.0826 0.2811 280PRO HA13957 2.297 4.618 10.342 2.1363 -0.6677 1.0261 280PRO CB13958 2.278 4.414 10.246 0.3868 0.2529 -0.6960 280PRO HB113959 2.331 4.358 10.327 -1.4179 -2.3937 -1.1983 280PRO HB213960 2.300 4.372 10.146 -0.1653 -0.6902 -0.4351 280PRO CG13961 2.129 4.417 10.273 -0.2884 -0.3457 -0.6559 280PRO HG113962 2.096 4.312 10.257 1.1292 -1.3461 2.2351 280PRO HG213963 2.099 4.441 10.377 0.4273 -0.0946 -0.4989 280PRO C13964 2.456 4.582 10.212 -0.0786 0.5057 -0.0635 280PRO O13965 2.488 4.594 10.094 -0.0150 0.2019 -0.4801 281CYS N13966 2.541 4.562 10.310 -0.9170 0.0880 0.6593 281CYS HN13967 2.501 4.560 10.401 0.8830 -0.8445 1.4809 281CYS CA13968 2.690 4.563 10.304 0.5087 0.0298 -0.0086 281CYS HA13969 2.716 4.643 10.237 0.6444 0.6365 0.7475 281CYS CB13970 2.753 4.609 10.437 -0.0213 0.4266 -0.2833 281CYS HB113971 2.864 4.609 10.439 0.0028 0.5606 2.4256 281CYS HB213972 2.732 4.533 10.516 1.0503 2.2083 1.7963 281CYS SG13973 2.696 4.759 10.515 0.1003 0.2215 0.0144 281CYS C13974 2.754 4.431 10.246 0.1049 -0.0147 0.2562 281CYS O13975 2.863 4.425 10.196 -0.3862 -0.1933 -0.3116 282ASP N13976 2.671 4.323 10.248 0.5155 0.0222 -0.6150 282ASP HN13977 2.583 4.337 10.292 0.1955 -0.9495 -0.9246 282ASP CA13978 2.693 4.199 10.183 -0.3713 -0.5699 -0.1967 282ASP HA13979 2.790 4.161 10.210 -0.5553 -1.6526 -0.9753 282ASP CB13980 2.580 4.102 10.219 -0.4602 0.0754 0.3690 282ASP HB113981 2.611 4.002 10.183 1.7656 0.6923 0.4600 282ASP HB213982 2.478 4.124 10.181 -0.6042 -1.3078 -0.0773 282ASP CG13983 2.560 4.068 10.363 0.0625 0.0935 -0.1970 282ASP OD113984 2.460 3.997 10.403 0.1545 -0.1601 0.2287 282ASP OD213985 2.651 4.087 10.446 -0.1046 0.2693 0.5719 282ASP C13986 2.707 4.215 10.034 0.4121 -0.2637 -1.1449 282ASP O13987 2.780 4.152 9.969 0.4405 -0.2159 -0.0723 283PHE N13988 2.616 4.301 9.984 -0.4934 0.1442 0.9431 283PHE HN13989 2.545 4.330 10.048 -1.1977 -1.0118 0.7294 283PHE CA13990 2.618 4.348 9.843 0.3566 -0.5564 0.0698 283PHE HA13991 2.625 4.261 9.779 -0.2604 -0.0145 -0.7517 283PHE CB13992 2.483 4.396 9.783 0.2786 -0.1413 -0.3415 283PHE HB113993 2.438 4.477 9.846 -1.0513 -1.2296 0.1601 283PHE HB213994 2.409 4.314 9.792 -0.4054 0.2022 -2.4273 283PHE CG13995 2.472 4.439 9.637 0.3579 0.6529 0.5473 283PHE CD113996 2.429 4.345 9.539 -1.1369 0.2817 -0.1696 283PHE HD113997 2.410 4.243 9.568 2.1683 -0.7326 -1.0845 283PHE CE113998 2.411 4.380 9.403 -0.3963 -0.5507 0.0518 283PHE HE113999 2.374 4.309 9.331 -0.7786 0.5918 -0.8986 283PHE CZ14000 2.437 4.508 9.360 0.5398 0.1770 0.2056 283PHE HZ14001 2.446 4.537 9.256 -0.9093 2.8564 0.7216 283PHE CD214002 2.508 4.565 9.592 -0.4093 -0.1175 -0.0181 283PHE HD214003 2.547 4.634 9.665 -0.1026 -0.1993 -0.1046 283PHE CE214004 2.490 4.601 9.455 0.8960 -0.7734 -0.1552 283PHE HE214005 2.529 4.697 9.424 0.3491 -0.3035 0.5909 283PHE C14006 2.743 4.431 9.809 0.1605 -0.4820 -0.3557 283PHE O14007 2.806 4.417 9.712 -0.8474 0.0031 0.5971 284ASP N14008 2.785 4.518 9.899 0.5150 -0.4196 0.4968 284ASP HN14009 2.737 4.551 9.980 -0.0089 1.2245 -0.4340 284ASP CA14010 2.911 4.583 9.893 -0.0146 -0.6579 -0.2051 284ASP HA14011 2.900 4.654 9.812 -0.9350 1.6831 1.8583 284ASP CB14012 2.929 4.682 10.013 0.3515 1.2949 0.4977 284ASP HB114013 3.032 4.719 10.001 1.9381 -3.0003 -0.9962 284ASP HB214014 2.923 4.623 10.107 -1.3235 -0.4798 -0.6423 284ASP CG14015 2.830 4.793 10.021 0.1479 -0.1972 -0.4480 284ASP OD114016 2.861 4.882 10.103 -0.2243 -0.5365 0.0588 284ASP OD214017 2.723 4.781 9.967 0.1051 0.1342 0.3349 284ASP C14018 3.036 4.490 9.892 -0.4951 0.0977 -0.1578 284ASP O14019 3.126 4.508 9.817 0.0228 0.3884 0.2947 285LEU N14020 3.038 4.380 9.967 0.2463 -0.7703 -0.4105 285LEU HN14021 2.967 4.369 10.037 -0.4999 1.6051 -0.6976 285LEU CA14022 3.131 4.271 9.963 0.7378 -0.5581 0.0925 285LEU HA14023 3.228 4.319 9.964 0.5439 -0.1562 0.9937 285LEU CB14024 3.127 4.176 10.083 -0.2716 -0.4130 0.3705 285LEU HB114025 3.192 4.087 10.067 -0.7531 -0.7008 0.0060 285LEU HB214026 3.028 4.127 10.097 0.4116 -1.6207 1.2020 285LEU CG14027 3.167 4.246 10.222 -0.3986 -0.0184 0.0056 285LEU HG14028 3.085 4.306 10.267 1.5987 3.5681 -0.7635 285LEU CD114029 3.205 4.122 10.309 -0.2931 0.1478 0.7835 285LEU HD1114030 3.296 4.075 10.267 -1.5409 -1.8514 0.2075 285LEU HD1214031 3.114 4.059 10.308 1.8585 -3.1987 0.4043 285LEU HD1314032 3.219 4.157 10.414 0.5527 1.3746 0.2855 285LEU CD214033 3.279 4.351 10.212 0.5302 -0.4604 0.1017 285LEU HD2114034 3.323 4.378 10.310 0.1283 -1.2949 0.5277 285LEU HD2214035 3.243 4.444 10.164 -0.3640 -0.6322 0.4143 285LEU HD2314036 3.353 4.309 10.142 -0.6986 -1.5405 -0.6083 285LEU C14037 3.134 4.196 9.831 -0.6029 0.1949 0.0238 285LEU O14038 3.241 4.169 9.779 -0.2299 0.1696 0.3216 286PHE N14039 3.019 4.174 9.769 -0.2080 -0.2458 0.2077 286PHE HN14040 2.934 4.195 9.816 0.2846 -0.3282 1.1540 286PHE CA14041 3.012 4.138 9.630 0.4684 -0.0095 0.5276 286PHE HA14042 3.066 4.045 9.619 -2.2345 -1.6858 0.3595 286PHE CB14043 2.858 4.097 9.607 0.0146 -0.0259 0.1937 286PHE HB114044 2.787 4.155 9.670 -0.4312 -2.3475 1.9649 286PHE HB214045 2.856 3.990 9.636 -2.5720 -0.7636 -2.2469 286PHE CG14046 2.816 4.103 9.462 0.7266 -0.0413 0.1717 286PHE CD114047 2.841 3.997 9.375 0.7484 0.0439 -0.0265 286PHE HD114048 2.901 3.911 9.402 0.3688 -1.6079 -3.8461 286PHE CE114049 2.809 4.006 9.241 0.1063 -0.2478 0.3026 286PHE HE114050 2.832 3.922 9.176 0.6655 -0.1754 0.4085 286PHE CZ14051 2.741 4.118 9.190 0.5063 -0.8637 0.5723 286PHE HZ14052 2.708 4.130 9.088 -0.0844 -0.1690 0.8374 286PHE CD214053 2.758 4.216 9.412 0.4016 -0.2676 -0.0516 286PHE HD214054 2.730 4.298 9.476 0.8654 0.2606 -0.5204 286PHE CE214055 2.718 4.225 9.273 -0.2307 0.2975 -0.8592 286PHE HE214056 2.679 4.318 9.234 0.2378 0.4479 -0.9770 286PHE C14057 3.072 4.242 9.532 -0.3389 0.2784 0.0385 286PHE O14058 3.145 4.201 9.441 0.0019 -0.1415 -0.0915 287LEU N14059 3.050 4.369 9.556 0.1590 -0.3304 0.4330 287LEU HN14060 2.976 4.384 9.622 -1.1958 0.9215 -1.2628 287LEU CA14061 3.104 4.482 9.473 0.1927 0.5965 -0.2808 287LEU HA14062 3.103 4.453 9.369 0.8518 -0.1784 -0.0884 287LEU CB14063 3.048 4.622 9.491 0.3835 0.4495 -0.1156 287LEU HB114064 3.107 4.690 9.426 1.8777 -1.1188 -0.4909 287LEU HB214065 3.069 4.660 9.593 -0.8357 -1.6218 0.9845 287LEU CG14066 2.900 4.625 9.453 -0.3104 0.4349 0.2599 287LEU HG14067 2.839 4.565 9.523 -0.3055 0.3842 0.2198 287LEU CD114068 2.844 4.773 9.480 0.1097 0.4943 0.1408 287LEU HD1114069 2.877 4.813 9.577 2.0615 -0.4609 -0.0817 287LEU HD1214070 2.733 4.778 9.475 0.0672 1.0847 1.4019 287LEU HD1314071 2.886 4.847 9.409 -0.0358 -0.3612 -0.8664 287LEU CD214072 2.869 4.561 9.315 -0.3377 -0.6430 0.1465 287LEU HD2114073 2.765 4.589 9.287 0.4781 3.1501 0.4046 287LEU HD2214074 2.878 4.450 9.317 -1.2983 -0.7537 -0.5772 287LEU HD2314075 2.937 4.604 9.239 -1.0017 -0.6081 -0.4397 287LEU C14076 3.256 4.484 9.486 -0.4968 -0.2430 -0.3006 287LEU O14077 3.326 4.500 9.388 -0.2761 -0.1817 -0.7806 288MET N14078 3.312 4.460 9.608 0.4314 0.3444 -0.4438 288MET HN14079 3.252 4.458 9.687 0.1432 -0.9427 -0.6813 288MET CA14080 3.456 4.479 9.638 0.0616 0.1491 0.0768 288MET HA14081 3.483 4.563 9.575 1.4276 -0.0652 0.3638 288MET CB14082 3.484 4.492 9.789 0.4474 -0.2218 0.4888 288MET HB114083 3.470 4.403 9.853 -2.3349 0.5203 1.0084 288MET HB214084 3.410 4.568 9.821 1.5808 0.7633 0.8358 288MET CG14085 3.622 4.554 9.821 -0.7397 -0.0812 -0.6483 288MET HG114086 3.638 4.639 9.750 -0.0598 0.0710 -0.3201 288MET HG214087 3.699 4.476 9.808 -0.2808 0.4447 -1.1547 288MET SD14088 3.637 4.619 9.999 -0.1770 -0.2687 -0.0986 288MET CE14089 3.594 4.475 10.103 -0.5926 -0.6068 0.5677 288MET HE114090 3.595 4.511 10.208 -1.2877 -0.7192 0.6188 288MET HE214091 3.664 4.390 10.088 0.9234 0.4403 1.4048 288MET HE314092 3.492 4.441 10.076 0.7579 -3.6444 -1.1768 288MET C14093 3.529 4.353 9.586 0.1492 0.0943 0.4677 288MET O14094 3.642 4.356 9.535 0.0782 0.2330 -0.5439 289ASN N14095 3.459 4.237 9.585 0.5485 0.1271 0.5885 289ASN HN14096 3.362 4.237 9.609 0.6371 0.1004 0.9455 289ASN CA14097 3.504 4.108 9.527 0.2887 -0.0494 -0.5624 289ASN HA14098 3.604 4.082 9.559 0.3078 -2.0084 -2.0597 289ASN CB14099 3.420 3.993 9.582 -0.4615 0.7050 0.1013 289ASN HB114100 3.315 4.025 9.564 -0.3540 0.5148 -0.9042 289ASN HB214101 3.440 3.984 9.691 -1.8966 0.4590 0.3640 289ASN CG14102 3.461 3.859 9.519 -0.2074 -0.3081 0.5778 289ASN OD114103 3.566 3.794 9.548 0.3594 0.2378 0.1637 289ASN ND214104 3.385 3.819 9.420 0.4734 -0.7714 0.3554 289ASN HD2114105 3.405 3.735 9.371 0.4995 -1.5373 1.6408 289ASN HD2214106 3.295 3.863 9.417 0.0809 -1.6251 -1.0669 289ASN C14107 3.522 4.118 9.375 0.3707 0.7772 0.6219 289ASN O14108 3.627 4.084 9.320 0.0514 -0.0867 0.3347 290ILE N14109 3.422 4.180 9.305 0.2936 0.1753 0.5043 290ILE HN14110 3.341 4.220 9.347 0.8145 1.4505 0.3453 290ILE CA14111 3.436 4.184 9.158 0.2014 0.0714 -0.1781 290ILE HA14112 3.484 4.094 9.122 1.3189 1.2877 -1.8869 290ILE CB14113 3.301 4.177 9.096 0.4610 0.2597 -0.1192 290ILE HB14114 3.318 4.171 8.986 0.5741 1.2853 -0.1709 290ILE CG214115 3.229 4.048 9.151 0.0852 0.3314 0.0798 290ILE HG2114116 3.195 4.063 9.255 -0.4061 1.2517 -0.2018 290ILE HG2214117 3.295 3.959 9.152 -0.2570 0.0749 0.0034 290ILE HG2314118 3.143 4.025 9.084 0.9424 -0.1122 -0.9049 290ILE CG114119 3.206 4.301 9.109 -0.6521 -0.2319 -0.2571 290ILE HG1114120 3.259 4.397 9.091 -2.7436 1.1211 0.3279 290ILE HG1214121 3.161 4.291 9.211 -0.8761 -2.2946 -0.5081 290ILE CD14122 3.084 4.296 9.016 0.3552 0.4789 -0.5049 290ILE HD114123 3.015 4.218 9.057 -1.9861 1.9396 -1.4482 290ILE HD214124 3.121 4.258 8.918 -1.4954 1.9543 -1.8505 290ILE HD314125 3.029 4.392 9.004 2.9117 2.0671 -0.2077 290ILE C14126 3.522 4.295 9.100 -0.2556 0.5592 0.4887 290ILE O14127 3.579 4.284 8.988 0.4232 -0.0233 -0.5583 291PHE N14128 3.550 4.403 9.184 0.4816 0.4488 -0.1554 291PHE HN14129 3.518 4.415 9.277 3.0729 0.4379 0.8396 291PHE CA14130 3.622 4.523 9.147 -0.2354 0.7372 -0.2047 291PHE HA14131 3.579 4.570 9.060 3.6307 2.2310 -1.5093 291PHE CB14132 3.602 4.634 9.250 0.7499 0.7735 0.4554 291PHE HB114133 3.637 4.596 9.348 2.3242 -1.0786 -0.7520 291PHE HB214134 3.494 4.659 9.260 1.0397 2.6734 -0.6283 291PHE CG14135 3.681 4.762 9.211 -0.2420 0.5834 -0.0890 291PHE CD114136 3.797 4.805 9.283 -0.2434 0.7991 -0.4094 291PHE HD114137 3.819 4.748 9.372 1.9022 -1.1570 -2.0624 291PHE CE114138 3.857 4.929 9.261 0.2610 -0.3311 0.4185 291PHE HE114139 3.930 4.970 9.329 0.1739 0.4584 0.0569 291PHE CZ14140 3.809 5.010 9.146 0.6553 0.1128 0.6688 291PHE HZ14141 3.859 5.102 9.119 -3.4011 1.5990 -2.9189 291PHE CD214142 3.641 4.839 9.102 -0.0545 0.4353 -0.4248 291PHE HD214143 3.551 4.809 9.050 0.7045 -0.7694 -1.0965 291PHE CE214144 3.702 4.959 9.067 0.0189 0.9390 -0.6455 291PHE HE214145 3.661 5.006 8.979 1.7578 -0.1017 -2.1028 291PHE C14146 3.769 4.497 9.098 0.0879 0.1231 0.9031 291PHE O14147 3.795 4.555 8.992 -0.5104 -0.2913 0.4297 292PRO N14148 3.856 4.412 9.146 -0.5697 0.4869 -0.2357 292PRO CD14149 3.858 4.377 9.294 -0.1653 0.2397 0.3858 292PRO HD114150 3.810 4.280 9.320 -2.1263 1.1125 0.1720 292PRO HD214151 3.820 4.456 9.362 0.0512 -1.3365 2.4244 292PRO CA14152 3.988 4.398 9.098 -0.7727 -0.6018 -0.0921 292PRO HA14153 4.031 4.497 9.100 2.2786 -1.8204 -0.5696 292PRO CB14154 4.070 4.316 9.190 -0.8379 0.1276 -0.3770 292PRO HB114155 4.177 4.346 9.191 -1.0215 0.8506 -1.1062 292PRO HB214156 4.057 4.206 9.180 -2.9706 0.1809 1.1395 292PRO CG14157 4.006 4.364 9.323 0.2968 -0.4399 0.2050 292PRO HG114158 4.013 4.293 9.408 0.2520 -2.3569 -1.3496 292PRO HG214159 4.038 4.468 9.346 0.4340 -0.4810 0.2023 292PRO C14160 3.991 4.341 8.959 -0.1114 0.2087 -0.2941 292PRO O14161 4.073 4.387 8.873 -0.3750 0.5022 -0.4149 293TYR N14162 3.898 4.252 8.918 -0.2181 -0.2583 -0.7492 293TYR HN14163 3.847 4.215 8.995 2.2329 1.4249 1.8705 293TYR CA14164 3.877 4.199 8.789 -0.2348 -0.0231 0.3694 293TYR HA14165 3.965 4.150 8.751 -0.2098 1.2133 -1.3039 293TYR CB14166 3.758 4.094 8.788 0.2349 0.2288 -1.0426 293TYR HB114167 3.753 4.049 8.687 -0.6490 -3.1361 0.3662 293TYR HB214168 3.656 4.135 8.806 0.3968 -0.4949 2.0168 293TYR CG14169 3.784 3.983 8.883 -0.4319 1.2915 0.6670 293TYR CD114170 3.877 3.879 8.856 -0.1838 -0.2237 -0.4438 293TYR HD114171 3.942 3.879 8.770 -1.8900 -2.0058 -1.8199 293TYR CE114172 3.894 3.772 8.944 -0.7061 -0.3313 0.0730 293TYR HE114173 3.980 3.710 8.925 1.2920 2.1783 0.4346 293TYR CZ14174 3.834 3.774 9.072 0.4407 0.4355 0.3351 293TYR OH14175 3.868 3.675 9.166 -0.0012 -0.1855 -0.1978 293TYR HH14176 3.955 3.641 9.143 1.2911 1.7915 1.4326 293TYR CD214177 3.720 3.972 9.001 0.7007 0.1053 -0.4039 293TYR HD214178 3.651 4.053 9.021 1.4177 0.4025 1.0296 293TYR CE214179 3.743 3.876 9.103 0.0902 -0.9141 -0.3081 293TYR HE214180 3.694 3.881 9.199 -0.2039 0.7353 -0.5107 293TYR C14181 3.836 4.309 8.694 -0.2319 0.2959 0.2380 293TYR O14182 3.896 4.315 8.583 -0.2497 0.1362 0.3979 294CYS N14183 3.739 4.394 8.734 0.4300 0.0405 0.0258 294CYS HN14184 3.696 4.372 8.822 -0.7354 -2.2590 -1.0281 294CYS CA14185 3.683 4.513 8.660 0.0927 0.4391 -0.6090 294CYS HA14186 3.648 4.483 8.562 0.5199 0.5109 -0.7844 294CYS CB14187 3.581 4.598 8.744 -0.0440 -0.4046 -0.6312 294CYS HB114188 3.543 4.693 8.702 -1.0603 -0.8520 -0.7474 294CYS HB214189 3.619 4.629 8.843 0.6630 2.1064 -1.6148 294CYS SG14190 3.434 4.493 8.771 0.2251 0.2260 0.0077 294CYS HG114191 3.486 4.424 8.872 0.4799 -0.1819 -0.4003 294CYS C14192 3.793 4.615 8.633 0.1983 -0.0505 0.2649 294CYS O14193 3.803 4.669 8.522 -0.1704 -0.0479 -0.1251 295THR N14194 3.869 4.647 8.738 -0.1191 0.9738 -0.2693 295THR HN14195 3.856 4.593 8.820 1.3340 1.0066 0.0038 295THR CA14196 3.989 4.730 8.731 -0.0963 1.0370 -0.4471 295THR HA14197 3.954 4.821 8.685 -3.9919 -0.4529 -0.7586 295THR CB14198 4.050 4.770 8.872 -0.3463 1.0233 -0.2377 295THR HB14199 4.051 4.676 8.931 -0.9849 0.9606 -0.3200 295THR OG114200 3.967 4.862 8.943 -0.4238 0.4373 0.4713 295THR HG114201 3.896 4.805 8.972 -1.5887 1.6886 0.1800 295THR CG214202 4.195 4.823 8.870 0.2728 -0.2260 0.3271 295THR HG2114203 4.262 4.734 8.862 0.2941 -0.1578 -0.2688 295THR HG2214204 4.213 4.881 8.964 1.4943 1.2543 -0.7743 295THR HG2314205 4.218 4.882 8.779 3.1934 -1.6755 -0.0131 295THR C14206 4.103 4.674 8.637 -0.5237 0.5975 0.2155 295THR O14207 4.146 4.753 8.549 0.2496 -0.2040 -0.6023 296CYS N14208 4.152 4.548 8.648 0.3344 0.2520 0.6993 296CYS HN14209 4.117 4.482 8.715 -1.5504 0.1410 -0.3241 296CYS CA14210 4.250 4.491 8.550 0.3585 -0.2697 0.4866 296CYS HA14211 4.343 4.547 8.555 0.3905 -0.4041 1.6985 296CYS CB14212 4.295 4.339 8.584 -0.4842 0.5724 -0.5665 296CYS HB114213 4.372 4.303 8.512 -0.1795 -1.3881 0.6704 296CYS HB214214 4.200 4.283 8.581 -1.7812 2.5680 0.5698 296CYS SG14215 4.354 4.331 8.754 -0.0626 -0.3496 -0.3677 296CYS HG114216 4.251 4.360 8.831 0.8707 -0.7043 1.0699 296CYS C14217 4.189 4.489 8.407 0.1036 -0.2944 0.2955 296CYS O14218 4.262 4.509 8.313 -0.4740 -0.1793 -0.0268 297ILE N14219 4.059 4.460 8.381 0.1327 -0.3632 -0.2446 297ILE HN14220 4.002 4.417 8.452 -0.4156 1.3995 0.4458 297ILE CA14221 4.010 4.447 8.246 -0.0553 0.7480 -0.3986 297ILE HA14222 4.078 4.381 8.194 -0.9117 -1.2335 0.8788 297ILE CB14223 3.876 4.370 8.239 0.6618 -0.1037 0.2752 297ILE HB14224 3.812 4.413 8.319 0.5087 -0.1378 0.1729 297ILE CG214225 3.793 4.393 8.111 -0.1711 0.2957 0.0349 297ILE HG2114226 3.706 4.324 8.104 1.2209 -1.3682 -2.0520 297ILE HG2214227 3.839 4.363 8.015 -1.8105 2.8980 -1.6896 297ILE HG2314228 3.767 4.501 8.099 -0.9268 -0.0306 -1.4574 297ILE CG114229 3.910 4.217 8.273 0.1033 -0.1146 0.1495 297ILE HG1114230 4.000 4.215 8.339 1.1411 -0.9111 -1.2411 297ILE HG1214231 3.952 4.165 8.184 0.9115 -0.3693 0.6739 297ILE CD14232 3.798 4.150 8.339 0.4443 0.7046 0.2998 297ILE HD114233 3.713 4.143 8.267 0.8563 0.9722 -0.2228 297ILE HD214234 3.757 4.211 8.422 0.2380 -1.0144 1.5004 297ILE HD314235 3.823 4.049 8.378 -0.1049 0.5744 0.3276 297ILE C14236 4.008 4.580 8.170 0.4300 0.8450 -0.4389 297ILE O14237 4.036 4.576 8.051 0.0155 -0.7378 0.0722 298SER N14238 3.971 4.680 8.243 0.4035 0.0374 -0.3985 298SER HN14239 3.937 4.666 8.336 -0.0220 -2.1820 -0.8485 298SER CA14240 3.989 4.818 8.197 -0.0579 0.7403 0.6459 298SER HA14241 3.940 4.822 8.101 -0.1097 -1.2060 0.5484 298SER CB14242 3.920 4.904 8.308 -0.7998 0.1985 0.3712 298SER HB114243 3.980 4.896 8.401 -0.7353 0.7689 0.3798 298SER HB214244 3.813 4.878 8.326 -1.2106 1.4793 -0.1002 298SER OG14245 3.924 5.043 8.273 0.5203 0.1230 -0.3136 298SER HG114246 4.015 5.073 8.277 0.9009 -1.0845 1.7138 298SER C14247 4.138 4.860 8.170 1.0683 0.5614 0.9345 298SER O14248 4.160 4.928 8.070 0.1111 0.1030 -0.4401 299TYR N14249 4.238 4.822 8.251 0.2337 0.2367 -0.7416 299TYR HN14250 4.212 4.800 8.345 1.1051 -1.5245 -0.8737 299TYR CA14251 4.381 4.829 8.213 0.1277 0.2105 0.0080 299TYR HA14252 4.388 4.933 8.186 -3.4808 0.8542 0.9117 299TYR CB14253 4.479 4.790 8.327 -0.0471 0.2764 -0.6371 299TYR HB114254 4.570 4.739 8.289 -0.7276 -1.3565 -0.1599 299TYR HB214255 4.432 4.729 8.407 2.1900 1.7080 1.9181 299TYR CG14256 4.521 4.915 8.404 0.4446 0.6500 0.0783 299TYR CD114257 4.438 4.956 8.515 0.1140 -0.0979 -0.2445 299TYR HD114258 4.346 4.906 8.543 0.2563 0.2468 0.9083 299TYR CE114259 4.483 5.061 8.595 -0.1655 0.2879 0.1959 299TYR HE114260 4.420 5.081 8.680 0.1517 0.6167 0.3570 299TYR CZ14261 4.604 5.126 8.573 -0.3733 -0.4782 -0.3273 299TYR OH14262 4.636 5.228 8.670 -0.0306 0.0165 -0.3222 299TYR HH14263 4.715 5.276 8.644 1.0872 -1.8330 -0.5618 299TYR CD214264 4.639 4.986 8.383 -0.3184 -0.4880 0.6811 299TYR HD214265 4.701 4.961 8.298 -1.3456 -0.9232 0.0456 299TYR CE214266 4.681 5.089 8.467 -0.2277 -0.5635 0.0078 299TYR HE214267 4.785 5.118 8.461 -0.1085 0.0994 3.5016 299TYR C14268 4.411 4.754 8.089 -0.5439 -0.4849 0.7369 299TYR O14269 4.487 4.811 8.005 0.4672 -0.5208 -0.2833 300VAL N14270 4.353 4.634 8.067 0.5580 -1.1123 -0.2611 300VAL HN14271 4.297 4.599 8.141 0.7244 0.7670 0.8179 300VAL CA14272 4.370 4.560 7.946 0.0453 -0.6558 -0.1689 300VAL HA14273 4.477 4.551 7.929 -0.0201 -3.1139 0.3275 300VAL CB14274 4.334 4.419 7.960 -0.2440 -0.7769 -0.1683 300VAL HB14275 4.237 4.414 8.015 -0.4456 -1.0729 -0.5440 300VAL CG114276 4.309 4.353 7.821 0.3486 0.5233 -0.1527 300VAL HG1114277 4.289 4.245 7.839 -1.8973 1.2071 1.8307 300VAL HG1214278 4.400 4.353 7.757 -0.8898 -0.9615 -2.0200 300VAL HG1314279 4.214 4.390 7.778 -0.4128 0.1540 1.1540 300VAL CG214280 4.440 4.344 8.040 -0.0994 -0.3749 0.1902 300VAL HG2114281 4.536 4.332 7.986 -1.4059 0.1066 -2.3999 300VAL HG2214282 4.416 4.239 8.067 2.5728 -1.0092 0.3765 300VAL HG2314283 4.457 4.394 8.138 0.6077 0.5876 -0.4054 300VAL C14284 4.317 4.634 7.822 -0.3253 1.0141 0.2822 300VAL O14285 4.376 4.651 7.714 0.0917 0.5185 0.1977 301ASN N14286 4.194 4.691 7.834 -0.4448 -0.4591 0.2246 301ASN HN14287 4.138 4.675 7.915 0.9425 -0.2869 1.2565 301ASN CA14288 4.138 4.781 7.727 0.0574 0.3926 -0.3560 301ASN HA14289 4.159 4.727 7.635 0.2007 -1.7383 0.8711 301ASN CB14290 3.982 4.815 7.752 0.1298 0.2855 -0.0680 301ASN HB114291 3.974 4.856 7.855 0.0896 1.9321 -0.6955 301ASN HB214292 3.931 4.718 7.734 -1.3886 1.1638 -0.6843 301ASN CG14293 3.898 4.897 7.654 -0.0310 0.0242 0.2635 301ASN OD114294 3.900 4.869 7.535 0.0712 -0.3007 0.2277 301ASN ND214295 3.831 5.003 7.707 -0.1977 -0.3175 0.2174 301ASN HD2114296 3.855 5.014 7.803 1.9745 -2.3933 0.0081 301ASN HD2214297 3.759 5.049 7.654 1.2650 -0.6723 -2.2203 301ASN C14298 4.222 4.906 7.707 -0.3621 0.5350 0.4040 301ASN O14299 4.244 4.952 7.594 -0.7602 0.2135 0.4347 302SER N14300 4.280 4.967 7.815 -0.1900 -0.5119 -0.1613 302SER HN14301 4.251 4.938 7.906 0.5761 0.8061 0.5165 302SER CA14302 4.366 5.086 7.798 -0.0033 -0.2926 -0.3468 302SER HA14303 4.308 5.155 7.740 0.1994 0.3596 0.2143 302SER CB14304 4.399 5.152 7.920 -0.0239 0.0839 -0.2064 302SER HB114305 4.463 5.242 7.907 -1.9094 1.4608 -0.2554 302SER HB214306 4.450 5.088 7.995 -3.0247 -0.5010 1.4911 302SER OG14307 4.278 5.194 7.980 -0.0262 0.3804 -0.4710 302SER HG114308 4.206 5.185 7.918 -0.0613 -0.6528 -0.3057 302SER C14309 4.491 5.054 7.719 -0.4937 -0.1137 -0.1738 302SER O14310 4.540 5.119 7.633 -0.6320 -0.2086 -0.3084 303CYS N14311 4.538 4.928 7.744 -0.9252 -0.1145 -0.3341 303CYS HN14312 4.498 4.870 7.815 0.2425 -1.8583 -1.0566 303CYS CA14313 4.647 4.863 7.675 0.1089 -0.1315 0.1526 303CYS HA14314 4.726 4.936 7.668 0.3687 -0.5046 -1.1491 303CYS CB14315 4.696 4.731 7.757 0.0030 -0.0735 0.0069 303CYS HB114316 4.606 4.679 7.796 -0.6703 -0.2942 -1.7230 303CYS HB214317 4.748 4.787 7.838 0.5414 -2.3859 1.3405 303CYS SG14318 4.797 4.607 7.685 0.2670 -0.1638 -0.1300 303CYS HG114319 4.682 4.559 7.639 0.0435 0.9890 -0.8109 303CYS C14320 4.624 4.822 7.526 0.1210 -0.0938 0.1089 303CYS O14321 4.711 4.843 7.445 -0.9295 -0.2782 0.7443 304LEU N14322 4.508 4.768 7.491 0.2420 0.3590 0.0010 304LEU HN14323 4.436 4.758 7.559 -0.1820 3.6831 0.1904 304LEU CA14324 4.489 4.731 7.358 -0.5049 0.6525 -0.4037 304LEU HA14325 4.576 4.695 7.304 -1.4550 -1.6443 -0.4949 304LEU CB14326 4.396 4.603 7.344 -0.1115 -0.4064 -0.6503 304LEU HB114327 4.355 4.589 7.242 -1.7433 1.4023 -0.3143 304LEU HB214328 4.307 4.624 7.406 1.1366 -2.0863 1.8539 304LEU CG14329 4.456 4.480 7.406 0.2042 -0.2314 -0.4505 304LEU HG14330 4.508 4.497 7.503 -1.1655 -0.8466 0.4051 304LEU CD114331 4.330 4.394 7.446 -0.0548 -0.2409 0.7254 304LEU HD1114332 4.379 4.303 7.486 0.5918 -0.2918 -0.1354 304LEU HD1214333 4.259 4.363 7.366 -0.3018 -1.7223 1.4942 304LEU HD1314334 4.276 4.434 7.534 0.0245 -0.9177 1.0849 304LEU CD214335 4.551 4.404 7.304 0.6353 0.0721 0.8204 304LEU HD2114336 4.633 4.469 7.266 -0.1183 -0.4545 -1.8722 304LEU HD2214337 4.485 4.380 7.218 -0.4921 0.9435 1.4065 304LEU HD2314338 4.589 4.309 7.347 -3.0847 -1.2885 1.4984 304LEU C14339 4.422 4.837 7.272 -0.9396 -0.4981 -0.2516 304LEU O14340 4.412 4.820 7.150 -0.4510 -0.1133 -0.0735 305ASN N14341 4.369 4.945 7.330 -0.4371 0.3306 -0.1557 305ASN HN14342 4.369 4.943 7.429 -0.0848 -2.3317 -0.1383 305ASN CA14343 4.288 5.055 7.267 0.3475 -0.0440 -0.3245 305ASN HA14344 4.184 5.028 7.263 -0.0524 0.8141 2.5617 305ASN CB14345 4.307 5.187 7.352 -0.2271 -0.0598 0.0584 305ASN HB114346 4.352 5.267 7.289 -0.6277 0.6407 0.6505 305ASN HB214347 4.378 5.164 7.435 0.0910 0.2128 -0.1344 305ASN CG14348 4.172 5.240 7.415 -0.3952 0.0099 0.1541 305ASN OD114349 4.138 5.348 7.366 0.3108 -0.4015 0.2392 305ASN ND214350 4.099 5.183 7.511 -0.4074 0.7712 -0.1183 305ASN HD2114351 4.126 5.092 7.543 -0.8388 0.6136 -0.2013 305ASN HD2214352 4.038 5.243 7.562 -0.4254 1.8131 -1.3244 305ASN C14353 4.321 5.090 7.123 1.0941 -0.1031 0.4551 305ASN O14354 4.228 5.102 7.043 -0.2982 0.0546 0.1062 306PRO N14355 4.444 5.108 7.075 0.5388 -0.3061 0.4239 306PRO CD14356 4.558 5.135 7.154 -0.1790 -0.4521 -0.6821 306PRO HD114357 4.569 5.071 7.244 -2.0628 0.1888 0.0666 306PRO HD214358 4.554 5.239 7.194 -0.9224 -0.1305 -1.5604 306PRO CA14359 4.468 5.142 6.936 -0.3351 -0.3529 0.3618 306PRO HA14360 4.407 5.228 6.911 -1.3737 -0.7374 1.4640 306PRO CB14361 4.621 5.172 6.928 0.2170 -0.3731 -0.4109 306PRO HB114362 4.630 5.283 6.924 -0.3537 -0.2525 0.9859 306PRO HB214363 4.663 5.131 6.834 -0.0342 1.6099 -1.4349 306PRO CG14364 4.678 5.119 7.062 0.1529 0.0782 0.3890 306PRO HG114365 4.702 5.010 7.054 1.3246 0.3347 0.3402 306PRO HG214366 4.767 5.174 7.097 -0.6868 1.2279 0.7723 306PRO C14367 4.438 5.034 6.834 0.2006 0.1530 -0.4536 306PRO O14368 4.409 5.069 6.723 -0.3535 0.1273 0.2626 307PHE N14369 4.463 4.908 6.873 0.1955 0.0545 -0.0030 307PHE HN14370 4.502 4.891 6.963 1.8526 -1.3540 -0.9155 307PHE CA14371 4.434 4.792 6.788 -0.0646 -0.6091 0.1801 307PHE HA14372 4.458 4.802 6.683 -1.0386 -3.3061 -0.3781 307PHE CB14373 4.509 4.671 6.839 -0.0261 0.1769 -0.2406 307PHE HB114374 4.481 4.584 6.776 -0.8614 -0.3074 0.7635 307PHE HB214375 4.475 4.660 6.945 -1.2475 3.3411 -0.1799 307PHE CG14376 4.661 4.691 6.832 0.6821 0.6429 0.1209 307PHE CD114377 4.738 4.653 6.943 -0.0878 -0.1969 -0.1491 307PHE HD114378 4.678 4.627 7.029 -0.1227 -0.2515 -0.1903 307PHE CE114379 4.869 4.674 6.953 -0.5145 0.3421 0.1293 307PHE HE114380 4.922 4.662 7.047 1.5324 0.0363 -1.0073 307PHE CZ14381 4.940 4.720 6.838 0.0125 -0.4954 -0.2348 307PHE HZ14382 5.045 4.745 6.844 -0.3760 1.1743 -0.0472 307PHE CD214383 4.732 4.719 6.712 -0.5546 -0.1130 -0.0020 307PHE HD214384 4.676 4.732 6.620 -1.7777 -0.8784 0.6028 307PHE CE214385 4.868 4.740 6.718 0.3657 0.0281 -0.0513 307PHE HE214386 4.924 4.772 6.632 1.2471 -0.1367 0.4527 307PHE C14387 4.286 4.772 6.787 -0.4932 1.1230 -0.0375 307PHE O14388 4.242 4.733 6.678 -0.3721 -0.2515 -0.0838 308LEU N14389 4.212 4.781 6.898 -0.2512 -0.1719 0.0330 308LEU HN14390 4.259 4.790 6.986 1.5156 -0.1557 -0.8557 308LEU CA14391 4.073 4.771 6.902 0.3348 -0.7016 -0.3693 308LEU HA14392 4.037 4.679 6.859 -1.4583 -0.0169 -0.4188 308LEU CB14393 4.034 4.788 7.051 -1.0137 1.2350 -0.4812 308LEU HB114394 3.924 4.799 7.062 -0.9412 3.1369 -1.2095 308LEU HB214395 4.075 4.885 7.087 1.5755 0.3117 -0.7128 308LEU CG14396 4.075 4.666 7.135 -0.1858 -0.2011 0.2851 308LEU HG14397 4.185 4.653 7.132 -0.2515 -0.9013 0.6931 308LEU CD114398 4.043 4.661 7.286 -0.3136 -0.2921 -0.3805 308LEU HD1114399 4.099 4.742 7.337 2.2290 -1.1978 -1.5652 308LEU HD1214400 4.067 4.558 7.321 1.7173 0.2893 0.0596 308LEU HD1314401 3.932 4.674 7.290 -0.3634 -0.5055 -0.9607 308LEU CD214402 4.013 4.540 7.060 0.0961 -0.1501 -0.8218 308LEU HD2114403 4.073 4.513 6.971 -0.2344 -0.1376 -1.0505 308LEU HD2214404 3.903 4.549 7.044 0.1685 -0.0055 -1.2494 308LEU HD2314405 4.020 4.455 7.132 1.1257 0.7142 0.1353 308LEU C14406 3.993 4.875 6.827 -0.5828 0.3078 0.9133 308LEU O14407 3.899 4.842 6.752 -0.1629 0.3443 0.7177 309TYR N14408 4.025 5.009 6.831 -0.7262 0.0054 0.3306 309TYR HN14409 4.096 5.033 6.896 2.3929 -2.2299 -1.9288 309TYR CA14410 3.945 5.117 6.783 -0.0556 -0.2320 0.2584 309TYR HA14411 3.851 5.079 6.746 0.2093 -0.7435 0.1078 309TYR CB14412 3.909 5.214 6.896 0.0803 -0.4702 -0.9936 309TYR HB114413 3.838 5.297 6.879 0.1644 0.6234 2.9296 309TYR HB214414 4.009 5.254 6.926 -0.7322 -0.0909 1.4586 309TYR CG14415 3.854 5.142 7.023 -0.1080 0.1174 0.0434 309TYR CD114416 3.905 5.164 7.153 -0.3257 0.0091 -0.0924 309TYR HD114417 3.989 5.231 7.168 -1.9271 2.0819 0.0461 309TYR CE114418 3.858 5.090 7.260 0.1424 0.0049 0.5601 309TYR HE114419 3.898 5.091 7.360 0.4694 -1.0652 0.4470 309TYR CZ14420 3.753 4.996 7.247 0.3836 -0.0442 -0.2760 309TYR OH14421 3.722 4.910 7.356 0.5980 -0.3752 0.5939 309TYR HH14422 3.800 4.897 7.411 0.5780 -1.8938 0.3140 309TYR CD214423 3.750 5.052 7.011 0.0192 -0.2070 -0.4055 309TYR HD214424 3.706 5.043 6.913 0.6785 0.5691 -0.7876 309TYR CE214425 3.698 4.984 7.123 -0.2494 0.2707 0.0684 309TYR HE214426 3.619 4.913 7.106 1.6596 -1.4903 -1.9973 309TYR C14427 3.998 5.194 6.664 0.1645 0.0615 -0.3827 309TYR O14428 3.934 5.284 6.619 0.2602 0.2917 -0.0018 310ALA N14429 4.111 5.155 6.603 0.2459 -0.0073 -0.7348 310ALA HN14430 4.174 5.090 6.644 -1.0574 -0.4114 0.7137 310ALA CA14431 4.149 5.229 6.481 -0.2847 -0.0440 0.1498 310ALA HA14432 4.060 5.247 6.423 -0.0591 -0.2264 -0.2603 310ALA CB14433 4.220 5.358 6.523 0.7127 0.3208 -0.1060 310ALA HB114434 4.307 5.339 6.589 0.7149 2.2601 0.5073 310ALA HB214435 4.145 5.415 6.582 -1.8790 -0.6094 -2.2607 310ALA HB314436 4.251 5.417 6.434 1.4532 -0.3606 -0.3133 310ALA C14437 4.235 5.162 6.387 0.1030 0.5141 0.3984 310ALA O14438 4.296 5.222 6.298 -0.0051 -0.1126 0.0601 311PHE N14439 4.255 5.029 6.388 0.0962 0.1188 0.1599 311PHE HN14440 4.191 4.974 6.440 -0.5821 1.6120 0.9855 311PHE CA14441 4.355 4.955 6.315 0.3218 -0.3148 -1.1195 311PHE HA14442 4.433 5.018 6.275 1.0569 -0.8712 -0.5747 311PHE CB14443 4.424 4.852 6.407 -0.3637 -0.4394 -0.3043 311PHE HB114444 4.359 4.764 6.429 1.1257 -1.4865 0.0773 311PHE HB214445 4.435 4.886 6.512 -0.4021 -0.3877 -0.3170 311PHE CG14446 4.564 4.809 6.352 0.4682 0.0831 0.5346 311PHE CD114447 4.663 4.904 6.315 0.0744 0.0892 -0.1350 311PHE HD114448 4.641 5.009 6.325 2.6551 0.6659 0.0546 311PHE CE114449 4.790 4.855 6.269 0.0070 -0.1321 0.0605 311PHE HE114450 4.856 4.937 6.244 -0.1543 -0.4726 -1.6568 311PHE CZ14451 4.821 4.717 6.255 -0.5451 -0.3282 -0.6922 311PHE HZ14452 4.912 4.674 6.216 -0.8440 0.8337 -2.8201 311PHE CD214453 4.598 4.677 6.331 -0.0589 0.5505 -0.1946 311PHE HD214454 4.516 4.609 6.346 -0.1548 0.6354 -0.3256 311PHE CE214455 4.726 4.630 6.294 0.6627 0.7333 -0.1316 311PHE HE214456 4.742 4.524 6.281 -1.9592 0.2576 -0.0585 311PHE C14457 4.287 4.887 6.199 0.3841 -0.2299 0.1466 311PHE O14458 4.345 4.799 6.137 0.6869 -0.2730 0.3545 312PHE N14459 4.163 4.934 6.163 -0.5762 -0.5470 0.4376 312PHE HN14460 4.125 5.012 6.211 -2.0860 -1.0214 0.0594 312PHE CA14461 4.095 4.862 6.048 -0.4536 0.1640 -0.0313 312PHE HA14462 4.122 4.759 6.068 1.2624 0.7462 0.9533 312PHE CB14463 3.944 4.897 6.050 -0.4788 0.1714 0.2473 312PHE HB114464 3.887 4.829 5.983 -2.2411 0.1524 1.6994 312PHE HB214465 3.928 5.001 6.014 0.7302 0.4691 0.5129 312PHE CG14466 3.888 4.892 6.190 -0.5429 -0.9869 0.2750 312PHE CD114467 3.859 5.001 6.267 0.0637 0.1423 0.4058 312PHE HD114468 3.869 5.100 6.225 -0.7544 -0.3139 -0.8976 312PHE CE114469 3.797 4.985 6.393 -0.2076 -0.0224 -0.6703 312PHE HE114470 3.768 5.068 6.456 2.1671 -1.0260 1.9819 312PHE CZ14471 3.776 4.852 6.441 0.0999 -0.1856 0.2599 312PHE HZ14472 3.727 4.843 6.537 -1.8955 0.6360 -0.6258 312PHE CD214473 3.857 4.760 6.233 0.1437 -0.0135 0.6223 312PHE HD214474 3.863 4.673 6.170 -1.0364 -0.1482 0.6721 312PHE CE214475 3.804 4.744 6.359 0.1819 0.5967 0.0759 312PHE HE214476 3.775 4.647 6.397 -1.2833 1.8428 2.2988 312PHE C14477 4.149 4.898 5.911 -0.6730 0.1108 0.6160 312PHE O14478 4.157 4.807 5.827 0.1190 -0.6132 -0.4329 313ASP N14479 4.191 5.025 5.884 -0.5799 -0.0634 0.2009 313ASP HN14480 4.187 5.089 5.960 1.4596 0.8897 -0.3916 313ASP CA14481 4.266 5.069 5.764 -0.0105 0.5672 -0.1960 313ASP HA14482 4.197 5.096 5.686 -1.1241 -1.0597 0.1732 313ASP CB14483 4.323 5.204 5.810 0.1924 0.3880 -0.2040 313ASP HB114484 4.379 5.196 5.906 -0.8491 -0.8038 0.3473 313ASP HB214485 4.238 5.273 5.827 1.7950 2.4995 -0.3841 313ASP CG14486 4.420 5.265 5.720 -0.1145 -0.3266 0.2507 313ASP OD114487 4.418 5.238 5.598 -0.1136 0.4734 0.0081 313ASP OD214488 4.473 5.369 5.765 -0.2111 0.1675 -0.4274 313ASP C14489 4.375 4.973 5.712 0.2116 0.5371 -0.5026 313ASP O14490 4.467 4.940 5.788 -0.0872 0.1393 0.4766 314PRO N14491 4.376 4.923 5.589 -0.2394 -0.1112 0.2299 314PRO CD14492 4.267 4.917 5.490 0.5077 -0.0770 -0.5127 314PRO HD114493 4.282 4.993 5.410 0.5954 0.9389 0.4363 314PRO HD214494 4.169 4.922 5.543 1.0779 -2.3497 0.8832 314PRO CA14495 4.481 4.830 5.552 0.1085 -0.0699 0.5991 314PRO HA14496 4.494 4.752 5.626 1.2216 -0.0904 0.3957 314PRO CB14497 4.430 4.773 5.412 0.8657 0.1229 -0.4400 314PRO HB114498 4.480 4.680 5.378 1.4312 0.8727 -1.7430 314PRO HB214499 4.466 4.840 5.331 -0.8282 -0.0292 -1.3467 314PRO CG14500 4.279 4.787 5.430 -0.7365 -0.2607 0.2294 314PRO HG114501 4.220 4.789 5.336 -1.0577 -0.4057 0.4251 314PRO HG214502 4.247 4.704 5.496 1.1472 -1.6750 -0.5301 314PRO C14503 4.611 4.891 5.531 0.4070 -0.9092 -0.9187 314PRO O14504 4.713 4.826 5.530 -0.7969 0.5082 -0.4309 315ARG N14505 4.616 5.029 5.512 0.5979 0.2156 0.2742 315ARG HN14506 4.531 5.080 5.522 -1.2251 -2.6644 0.7632 315ARG CA14507 4.740 5.086 5.484 -0.6185 -0.6174 0.3776 315ARG HA14508 4.804 5.022 5.425 1.3024 -0.8965 2.6044 315ARG CB14509 4.713 5.228 5.432 -0.6626 -1.1380 0.0608 315ARG HB114510 4.802 5.288 5.403 -1.5993 -0.2369 -1.0332 315ARG HB214511 4.650 5.293 5.496 -0.3559 -0.8046 0.0278 315ARG CG14512 4.635 5.222 5.290 1.0481 0.4195 -0.1816 315ARG HG114513 4.526 5.228 5.312 0.5963 0.5241 -2.2019 315ARG HG214514 4.663 5.128 5.238 -1.2565 -2.7164 3.7129 315ARG CD14515 4.658 5.329 5.182 0.2667 0.4853 -0.2932 315ARG HD114516 4.764 5.317 5.154 0.0328 -0.9992 -0.6622 315ARG HD214517 4.627 5.428 5.221 -0.0500 -0.0562 0.8788 315ARG NE14518 4.569 5.288 5.073 -0.7990 -0.2339 0.0681 315ARG HE14519 4.475 5.321 5.080 -0.5116 0.4450 0.9485 315ARG CZ14520 4.597 5.214 4.967 0.1148 0.5220 -0.6195 315ARG NH114521 4.719 5.170 4.943 -0.1486 0.2804 0.6942 315ARG HH1114522 4.788 5.170 5.015 -2.0290 -2.2209 2.6658 315ARG HH1214523 4.736 5.110 4.864 -0.0053 -1.3944 1.9428 315ARG NH214524 4.508 5.184 4.875 0.1321 -0.6608 -0.1213 315ARG HH2114525 4.424 5.234 4.894 2.1999 3.9375 -1.6877 315ARG HH2214526 4.538 5.155 4.784 -0.3591 0.4172 -0.6500 315ARG C14527 4.830 5.103 5.614 0.0084 -0.0837 0.5891 315ARG O14528 4.951 5.107 5.600 0.2587 -0.6525 -0.6372 316PHE N14529 4.759 5.109 5.732 -0.1252 -0.0713 -0.4721 316PHE HN14530 4.659 5.106 5.725 -0.1920 -1.3077 0.5693 316PHE CA14531 4.810 5.118 5.862 0.2100 -0.0807 -0.1511 316PHE HA14532 4.902 5.173 5.850 -0.2466 0.8300 0.4728 316PHE CB14533 4.715 5.206 5.934 -0.5905 0.1684 -0.5487 316PHE HB114534 4.607 5.182 5.927 -0.2133 -1.7023 -0.2424 316PHE HB214535 4.712 5.308 5.888 1.9984 0.7839 0.4651 316PHE CG14536 4.747 5.240 6.074 0.7872 0.7637 -0.8509 316PHE CD114537 4.634 5.239 6.160 -0.3340 -0.2522 -0.0464 316PHE HD114538 4.535 5.212 6.125 -0.0151 -0.4691 -0.8108 316PHE CE114539 4.644 5.278 6.293 0.3117 0.4748 -0.3670 316PHE HE114540 4.555 5.278 6.355 0.0097 -1.1046 -0.7575 316PHE CZ14541 4.765 5.320 6.344 -0.5202 0.2840 -0.1285 316PHE HZ14542 4.772 5.349 6.448 0.4827 -0.0344 -0.0900 316PHE CD214543 4.870 5.267 6.128 -0.0068 -0.3694 -0.0371 316PHE HD214544 4.954 5.260 6.060 -0.1670 -2.3121 -0.0820 316PHE CE214545 4.881 5.308 6.261 0.0496 0.0900 -0.9453 316PHE HE214546 4.982 5.329 6.295 -0.6205 -0.8689 1.9050 316PHE C14547 4.858 4.985 5.915 0.2053 -0.2591 1.4070 316PHE O14548 4.968 4.975 5.971 -0.2532 -0.0811 0.6529 317ARG N14549 4.784 4.879 5.885 0.2289 0.0103 0.4427 317ARG HN14550 4.695 4.900 5.846 1.1588 0.5314 -1.5753 317ARG CA14551 4.826 4.738 5.886 0.6654 -0.7749 -0.2553 317ARG HA14552 4.853 4.704 5.985 -0.8474 -1.2795 0.0113 317ARG CB14553 4.705 4.652 5.850 0.0278 -0.0384 -0.4173 317ARG HB114554 4.738 4.547 5.835 -1.1532 -0.9278 2.5027 317ARG HB214555 4.653 4.693 5.761 -0.7946 1.9178 0.8818 317ARG CG14556 4.599 4.650 5.959 0.6034 0.1147 0.1000 317ARG HG114557 4.586 4.753 6.001 -1.3568 0.9655 -2.3280 317ARG HG214558 4.632 4.584 6.042 0.7207 -2.0714 -1.5959 317ARG CD14559 4.456 4.620 5.915 0.8380 0.4685 0.1555 317ARG HD114560 4.434 4.700 5.841 0.6836 1.3730 1.1587 317ARG HD214561 4.384 4.616 6.000 -0.3988 -1.3596 -0.8935 317ARG NE14562 4.456 4.497 5.841 0.0695 0.6617 -0.3113 317ARG HE14563 4.539 4.442 5.843 -0.4299 -0.0820 0.4572 317ARG CZ14564 4.378 4.471 5.736 0.7119 0.3504 0.1203 317ARG NH114565 4.265 4.543 5.718 0.3784 -0.2126 0.3848 317ARG HH1114566 4.241 4.610 5.789 -0.2594 0.4714 -0.4587 317ARG HH1214567 4.187 4.495 5.679 -0.9262 -0.2870 2.8551 317ARG NH214568 4.413 4.382 5.645 0.1903 -0.1962 0.7321 317ARG HH2114569 4.494 4.327 5.665 0.9622 1.0225 1.0944 317ARG HH2214570 4.356 4.391 5.563 -0.1905 2.9708 1.2230 317ARG C14571 4.946 4.706 5.797 0.0965 0.8965 -0.5121 317ARG O14572 5.029 4.623 5.827 -0.0284 0.3358 -0.1521 318GLN N14573 4.954 4.762 5.679 0.2603 -0.3386 -0.1333 318GLN HN14574 4.876 4.816 5.647 0.0374 0.4408 1.6044 318GLN CA14575 5.070 4.739 5.593 -0.8552 0.3571 -0.0327 318GLN HA14576 5.100 4.635 5.587 0.4366 0.7329 -0.4551 318GLN CB14577 5.055 4.778 5.441 -0.1076 0.2610 0.3478 318GLN HB114578 5.157 4.762 5.399 -0.0847 1.6394 -0.1924 318GLN HB214579 5.041 4.887 5.426 -0.2194 0.0583 -1.2723 318GLN CG14580 4.956 4.696 5.348 -0.3603 0.1900 0.0681 318GLN HG114581 4.996 4.685 5.245 -2.5394 0.0609 -0.8222 318GLN HG214582 4.862 4.751 5.327 -1.7512 -2.1638 -0.2725 318GLN CD14583 4.916 4.552 5.394 -0.2815 0.4196 0.2150 318GLN OE114584 5.001 4.462 5.390 -0.7778 -0.2496 -0.4176 318GLN NE214585 4.791 4.525 5.431 0.4288 -0.4801 0.6728 318GLN HE2114586 4.774 4.428 5.452 0.5523 -1.0808 -1.7080 318GLN HE2214587 4.733 4.603 5.452 0.4745 -0.4201 0.5778 318GLN C14588 5.199 4.802 5.643 -0.5952 -0.6899 -0.3520 318GLN O14589 5.314 4.757 5.629 0.4903 -0.2891 -0.5001 319ALA N14590 5.183 4.921 5.706 -0.2536 -0.3830 -0.5170 319ALA HN14591 5.091 4.957 5.717 -0.4321 -1.2078 1.0609 319ALA CA14592 5.287 4.999 5.768 -0.2007 -0.5257 -0.8104 319ALA HA14593 5.379 5.008 5.713 1.1928 -1.4847 1.2295 319ALA CB14594 5.245 5.146 5.789 0.3841 0.0475 -0.3201 319ALA HB114595 5.207 5.183 5.692 -1.3183 -0.2815 0.1927 319ALA HB214596 5.328 5.215 5.817 0.4503 0.9744 -2.6427 319ALA HB314597 5.165 5.157 5.866 1.1726 -0.4273 0.5964 319ALA C14598 5.343 4.935 5.893 -0.9049 -0.5910 0.3167 319ALA O14599 5.466 4.929 5.898 -0.3337 0.1200 0.0549 320CYS N14600 5.256 4.889 5.979 0.7524 -0.3783 0.2859 320CYS HN14601 5.158 4.886 5.962 0.7051 -0.8613 0.6198 320CYS CA14602 5.299 4.825 6.097 0.5342 -0.0328 0.0923 320CYS HA14603 5.376 4.887 6.139 2.3706 -1.1902 -1.3630 320CYS CB14604 5.181 4.822 6.198 0.9374 -0.2741 -0.0405 320CYS HB114605 5.208 4.763 6.288 0.1825 -0.4478 0.0808 320CYS HB214606 5.098 4.755 6.168 0.1149 0.9221 -0.5434 320CYS SG14607 5.121 4.978 6.269 -0.2396 -0.3292 0.1757 320CYS HG114608 5.084 5.036 6.156 0.4106 2.0361 1.1082 320CYS C14609 5.335 4.680 6.081 0.4284 0.0839 0.6292 320CYS O14610 5.257 4.595 6.034 -0.0940 -0.1015 -0.4652 321THR N14611 5.461 4.641 6.119 -0.0876 -0.4530 -0.0164 321THR HN14612 5.526 4.690 6.176 -1.3769 1.7381 -0.3152 321THR CA14613 5.495 4.501 6.102 0.1120 -0.3776 0.3189 321THR HA14614 5.408 4.438 6.117 -2.6686 2.8684 -0.9317 321THR CB14615 5.566 4.478 5.967 -0.1627 -0.4500 0.0233 321THR HB14616 5.524 4.557 5.901 -1.4637 -1.5178 -0.4853 321THR OG114617 5.530 4.351 5.917 0.1172 0.1403 0.7968 321THR HG114618 5.450 4.373 5.867 -1.0807 -2.6779 1.2848 321THR CG214619 5.717 4.501 5.960 0.1818 0.1661 -0.3723 321THR HG2114620 5.756 4.598 5.999 1.9959 -0.5449 -0.3297 321THR HG2214621 5.751 4.493 5.854 -1.5052 1.0330 -1.0138 321THR HG2314622 5.768 4.425 6.023 0.5237 0.5626 -0.1613 321THR C14623 5.588 4.461 6.219 -0.1845 0.5899 0.5342 321THR O14624 5.658 4.546 6.273 -0.0212 1.0156 -0.3780 321THR NT14625 5.587 4.334 6.251 -0.1752 -0.3049 -0.0299 321THR HNT14626 5.532 4.275 6.193 1.3369 0.1444 -1.9970 321THR CAT14627 5.674 4.285 6.346 -0.7385 0.7572 0.2182 321THR HT114628 5.751 4.358 6.378 -0.1983 -0.2963 1.3994 321THR HT214629 5.725 4.196 6.304 -2.8776 -0.0947 -0.6927 321THR HT314630 5.607 4.258 6.430 -2.7506 -1.1472 -1.8593 1GLN N14631 2.616 5.853 10.105 0.3869 0.8746 -0.1842 1GLN HN14632 2.598 5.755 10.097 -0.4436 0.8465 1.4200 1GLN CA14633 2.667 5.899 10.234 0.2202 -0.2374 -0.3073 1GLN HA14634 2.653 6.006 10.234 -0.5644 -0.3223 1.2239 1GLN CB14635 2.590 5.851 10.364 0.0545 0.3749 0.2770 1GLN HB114636 2.617 5.745 10.381 -1.3633 -0.3003 -1.4212 1GLN HB214637 2.484 5.841 10.331 0.0450 0.1984 0.3592 1GLN CG14638 2.597 5.946 10.485 0.4675 -0.3519 -0.3788 1GLN HG114639 2.525 5.899 10.554 0.8141 -1.1661 -0.5538 1GLN HG214640 2.553 6.045 10.460 -0.8312 -1.0515 -0.9514 1GLN CD14641 2.721 5.966 10.568 0.0355 -0.6702 -0.2084 1GLN OE114642 2.801 6.063 10.556 -0.1406 -0.0461 0.5869 1GLN NE214643 2.739 5.873 10.656 -0.1331 0.4191 -0.2108 1GLN HE2114644 2.671 5.801 10.647 -0.1469 0.5585 -1.3834 1GLN HE2214645 2.822 5.884 10.712 -0.0899 -2.3277 0.3976 1GLN C14646 2.817 5.869 10.252 0.3741 0.1011 -0.5028 1GLN O14647 2.894 5.962 10.272 -0.4082 0.1736 0.0496 2ARG N14648 2.861 5.747 10.247 -0.6610 -0.4218 -0.2333 2ARG HN14649 2.806 5.669 10.219 0.3282 -0.3942 -2.4666 2ARG CA14650 3.007 5.712 10.270 -0.0850 1.1663 0.4602 2ARG HA14651 3.049 5.771 10.350 0.9210 0.0749 0.7752 2ARG CB14652 3.010 5.572 10.330 -0.1503 0.2197 -0.7411 2ARG HB114653 3.111 5.526 10.330 -0.3424 -0.2108 -1.2961 2ARG HB214654 2.955 5.500 10.267 0.8062 -0.1929 -1.1224 2ARG CG14655 2.949 5.561 10.471 0.2992 0.8752 -0.6873 2ARG HG114656 2.957 5.453 10.493 1.7883 0.4693 -2.8397 2ARG HG214657 2.842 5.586 10.483 -0.1239 -1.7285 2.0028 2ARG CD14658 3.016 5.641 10.586 -0.5212 1.4609 -0.1130 2ARG HD114659 2.963 5.628 10.683 2.0875 -3.4405 1.0145 2ARG HD214660 3.019 5.750 10.565 -0.6261 2.1921 3.1114 2ARG NE14661 3.157 5.582 10.605 -0.5253 0.3438 0.2746 2ARG HE14662 3.167 5.485 10.628 -3.2633 0.3945 2.1327 2ARG CZ14663 3.268 5.652 10.606 -0.2779 0.9126 -0.4334 2ARG NH114664 3.275 5.784 10.591 0.6719 0.4358 -0.6577 2ARG HH1114665 3.190 5.834 10.572 0.8107 1.0410 0.2436 2ARG HH1214666 3.369 5.815 10.584 0.5732 0.6847 -0.9149 2ARG NH214667 3.381 5.583 10.624 0.2564 -0.9992 0.3600 2ARG HH2114668 3.470 5.622 10.650 -0.2820 0.8457 -0.3609 2ARG HH2214669 3.380 5.484 10.631 -1.2499 -0.8695 3.7056 2ARG C14670 3.087 5.705 10.139 0.1624 0.1537 -0.1208 2ARG O14671 3.039 5.653 10.037 0.1368 0.0669 -0.2361 3PRO N14672 3.210 5.757 10.119 0.6514 0.5425 -0.2728 3PRO CD14673 3.267 5.837 10.224 0.2119 -0.2644 0.2954 3PRO HD114674 3.295 5.764 10.304 0.2545 -0.6410 -0.0603 3PRO HD214675 3.199 5.918 10.257 0.4084 0.5232 -1.1644 3PRO CA14676 3.278 5.758 9.995 0.4097 -0.4470 -0.3570 3PRO HA14677 3.216 5.762 9.907 0.4026 0.3466 -0.3273 3PRO CB14678 3.361 5.887 10.002 0.3560 0.4765 0.2432 3PRO HB114679 3.302 5.976 9.972 -1.7343 -0.3726 1.5461 3PRO HB214680 3.457 5.884 9.947 0.1449 -1.2449 -0.0985 3PRO CG14681 3.391 5.895 10.153 0.3130 0.1222 0.9219 3PRO HG114682 3.481 5.834 10.176 1.4250 -0.2356 -3.4516 3PRO HG214683 3.409 6.000 10.183 -1.6150 -0.3295 4.0946 3PRO C14684 3.363 5.630 9.980 -0.7240 -0.0133 -0.8891 3PRO O14685 3.485 5.630 10.016 0.2675 -0.1811 -0.1696 4ARG N14686 3.294 5.525 9.945 -0.3835 0.1700 -0.0575 4ARG HN14687 3.198 5.527 9.918 -0.0322 -1.6599 -1.7637 4ARG CA14688 3.350 5.394 9.922 -0.5657 0.0710 0.7914 4ARG HA14689 3.395 5.354 10.012 -1.5955 -2.0527 0.4215 4ARG CB14690 3.245 5.297 9.883 0.2521 -0.5358 0.1583 4ARG HB114691 3.278 5.192 9.901 -2.2675 -1.5718 -0.8367 4ARG HB214692 3.208 5.321 9.782 3.3359 0.2685 -0.9012 4ARG CG14693 3.123 5.292 9.983 -0.6203 0.0488 0.4382 4ARG HG114694 3.045 5.220 9.950 0.4492 -1.8365 1.7972 4ARG HG214695 3.074 5.392 9.983 -1.2471 -0.2286 2.2609 4ARG CD14696 3.163 5.269 10.130 -0.0159 -0.5708 -0.2417 4ARG HD114697 3.209 5.362 10.171 1.3329 -2.1725 2.2051 4ARG HD214698 3.247 5.196 10.134 0.4691 -0.0293 -0.3704 4ARG NE14699 3.052 5.225 10.218 0.5065 0.0486 -0.1806 4ARG HE14700 2.968 5.196 10.173 0.5812 -0.8550 0.2496 4ARG CZ14701 3.057 5.219 10.351 0.1815 -0.5608 0.3891 4ARG NH114702 2.948 5.196 10.423 -0.3075 0.2483 0.1326 4ARG HH1114703 2.870 5.166 10.368 0.2777 2.1311 -1.8671 4ARG HH1214704 2.936 5.210 10.521 -0.7280 -0.7307 0.2321 4ARG NH214705 3.158 5.275 10.418 0.6458 -0.2836 -0.5771 4ARG HH2114706 3.158 5.276 10.517 -2.6577 2.6756 -0.4037 4ARG HH2214707 3.237 5.311 10.367 -0.9147 1.0721 -2.1776 4ARG C14708 3.449 5.395 9.803 -0.1561 -0.3600 -0.0757 4ARG O14709 3.435 5.486 9.721 0.2220 0.3619 0.3275 5LEU N14710 3.546 5.298 9.789 -0.4099 -0.4601 -0.0550 5LEU HN14711 3.559 5.240 9.869 -1.6559 -0.5321 0.1216 5LEU CA14712 3.646 5.300 9.683 -0.1177 0.1851 -0.3747 5LEU HA14713 3.712 5.218 9.707 -2.3620 -1.6258 -0.0256 5LEU CB14714 3.578 5.268 9.546 -0.3105 -0.1955 0.3860 5LEU HB114715 3.643 5.294 9.460 -1.0657 -0.8141 -0.3967 5LEU HB214716 3.480 5.313 9.519 -0.0616 -1.4994 -3.3158 5LEU CG14717 3.533 5.122 9.522 -0.1444 0.2120 -0.1596 5LEU HG14718 3.449 5.093 9.589 0.2054 -1.0305 -0.2353 5LEU CD114719 3.480 5.114 9.382 -0.2297 -0.5896 0.2495 5LEU HD1114720 3.558 5.164 9.320 -0.3680 -1.7345 -0.8863 5LEU HD1214721 3.386 5.174 9.377 0.7195 0.8405 -1.9319 5LEU HD1314722 3.470 5.008 9.351 -0.6612 -0.8485 1.2337 5LEU CD214723 3.648 5.021 9.548 -0.1837 0.1358 -0.2586 5LEU HD2114724 3.729 5.084 9.505 -1.0413 0.1225 -1.9942 5LEU HD2214725 3.640 4.929 9.485 -0.0415 0.5559 -0.9025 5LEU HD2314726 3.670 4.989 9.652 0.4120 0.5807 -0.2454 5LEU C14727 3.744 5.417 9.683 -0.1400 0.5335 0.4573 5LEU O14728 3.793 5.453 9.576 0.0367 0.5173 0.0234 6SER N14729 3.783 5.473 9.804 0.5134 0.3518 0.3837 6SER HN14730 3.733 5.460 9.889 2.3701 -0.5207 1.4089 6SER CA14731 3.881 5.579 9.811 0.7211 -0.3099 -0.0655 6SER HA14732 3.898 5.636 9.721 -0.9508 0.1431 -0.1311 6SER CB14733 3.831 5.672 9.920 -0.2795 -0.4198 -0.0668 6SER HB114734 3.908 5.743 9.955 2.2872 -2.1042 -1.9288 6SER HB214735 3.802 5.610 10.008 -1.7440 -0.9783 -0.8959 6SER OG14736 3.714 5.746 9.879 0.0648 0.3359 -0.4380 6SER HG114737 3.643 5.711 9.933 -0.4566 -0.7858 -1.7892 6SER C14738 4.021 5.523 9.855 -0.1073 0.0663 -0.2681 6SER O14739 4.117 5.599 9.847 -0.3021 -0.0775 -0.4375 7HSD N14740 4.034 5.400 9.903 0.0370 0.4198 -0.0254 7HSD HN14741 3.946 5.354 9.914 -1.3618 2.9693 0.2953 7HSD CA14742 4.159 5.341 9.955 0.5699 0.3072 -0.5925 7HSD HA14743 4.246 5.405 9.946 1.0498 -0.0756 1.1062 7HSD CB14744 4.156 5.296 10.104 -0.5641 0.1713 0.3800 7HSD HB114745 4.243 5.240 10.143 3.1930 3.7296 -2.0907 7HSD HB214746 4.064 5.233 10.103 -1.0306 0.8128 -1.1490 7HSD ND114747 4.258 5.480 10.263 0.3494 0.1794 -0.4080 7HSD HD114748 4.353 5.454 10.274 -0.0845 -1.2190 0.2361 7HSD CG14749 4.148 5.422 10.194 -1.2310 -0.3300 0.1214 7HSD CE114750 4.206 5.588 10.327 -0.3768 0.4355 -0.4816 7HSD HE114751 4.271 5.666 10.368 -0.3773 -0.3564 1.0911 7HSD NE214752 4.076 5.606 10.308 0.3554 0.7973 0.2276 7HSD CD214753 4.038 5.499 10.225 -0.2055 -0.2913 -0.6968 7HSD HD214754 3.932 5.499 10.203 0.1293 2.8597 -3.0031 7HSD C14755 4.183 5.222 9.861 -0.3805 -0.0196 0.4980 7HSD O14756 4.092 5.163 9.803 0.4833 -0.0086 -0.2131 8LYS N14757 4.313 5.187 9.840 0.1269 0.2635 -0.1516 8LYS HN14758 4.380 5.243 9.887 1.1215 -2.5970 2.1247 8LYS CA14759 4.351 5.075 9.761 0.1845 0.2053 -1.4375 8LYS HA14760 4.454 5.077 9.794 -0.1509 0.6484 -0.3709 8LYS CB14761 4.279 4.938 9.808 0.3856 0.0736 0.1772 8LYS HB114762 4.305 4.857 9.736 0.4601 -0.3327 0.6570 8LYS HB214763 4.168 4.939 9.810 0.2899 -1.9162 -0.9655 8LYS CG14764 4.321 4.903 9.952 -0.2519 0.7677 0.2261 8LYS HG114765 4.274 4.975 10.023 -0.2433 -0.9056 1.9820 8LYS HG214766 4.431 4.911 9.952 -0.2952 1.5644 -0.3749 8LYS CD14767 4.296 4.758 9.993 0.6570 0.0604 -0.6607 8LYS HD114768 4.353 4.692 9.924 -0.0179 -1.1326 -0.0916 8LYS HD214769 4.189 4.728 9.993 0.4038 0.8679 0.8771 8LYS CE14770 4.349 4.714 10.137 -0.1255 -0.0709 0.4485 8LYS HE114771 4.459 4.721 10.151 -0.3125 0.9944 1.6191 8LYS HE214772 4.332 4.606 10.153 -0.0707 -0.1791 -0.1925 8LYS NZ14773 4.286 4.772 10.255 0.2442 -0.1622 -0.3603 8LYS HZ114774 4.262 4.697 10.323 0.5990 0.6662 0.7055 8LYS HZ214775 4.198 4.824 10.236 -0.6851 -0.9626 1.5073 8LYS HZ314776 4.346 4.840 10.305 -0.5425 0.2350 0.0538 8LYS C14777 4.360 5.102 9.612 -0.2350 -0.1497 0.1156 8LYS O14778 4.321 5.202 9.555 -0.8200 -0.2074 0.0116 9GLY N14779 4.415 5.005 9.539 -0.2888 -0.5159 -0.5727 9GLY HN14780 4.456 4.930 9.591 1.3075 1.6632 1.5300 9GLY CA14781 4.423 5.003 9.393 -0.9948 0.2929 -1.9216 9GLY HA114782 4.323 4.983 9.357 -0.7246 -3.2426 -1.1585 9GLY HA214783 4.479 4.913 9.373 -1.5451 0.0118 -2.2371 9GLY C14784 4.506 5.111 9.328 0.5083 0.5292 -0.6470 9GLY O14785 4.592 5.175 9.393 0.5277 -0.3641 0.0809 10PRO N14786 4.490 5.131 9.202 -0.3615 0.0837 0.6537 10PRO CD14787 4.444 5.018 9.107 -0.3294 0.0275 0.0164 10PRO HD114788 4.336 5.042 9.092 -0.8089 -0.6134 2.1202 10PRO HD214789 4.462 4.918 9.151 -1.0106 0.2003 0.7153 10PRO CA14790 4.572 5.223 9.128 -0.3861 0.6560 0.4644 10PRO HA14791 4.642 5.281 9.187 1.6752 -1.0100 -0.2208 10PRO CB14792 4.640 5.136 9.028 0.1124 0.6984 -0.2651 10PRO HB114793 4.712 5.071 9.082 -1.5114 -1.5584 -0.6194 10PRO HB214794 4.692 5.183 8.942 -0.0533 1.7983 0.2314 10PRO CG14795 4.527 5.042 8.977 0.0996 0.0941 -0.3979 10PRO HG114796 4.458 5.097 8.909 0.6924 2.2494 0.6399 10PRO HG214797 4.573 4.945 8.949 -1.9758 -2.5586 4.2845 10PRO C14798 4.481 5.333 9.066 -0.0076 0.3417 -0.7296 10PRO O14799 4.529 5.420 8.996 -0.0933 -0.4655 -0.6858 11MET N14800 4.346 5.320 9.086 -0.6161 0.5241 -0.2401 11MET HN14801 4.314 5.245 9.143 -0.0975 1.1868 0.9544 11MET CA14802 4.247 5.409 9.022 0.1098 -0.4705 -0.6634 11MET HA14803 4.269 5.423 8.917 0.2922 1.3372 -0.4197 11MET CB14804 4.113 5.335 9.032 0.5252 -0.1957 -0.3487 11MET HB114805 4.031 5.410 9.026 2.2011 1.8367 0.6179 11MET HB214806 4.110 5.288 9.133 -1.4522 -2.1853 -1.2397 11MET CG14807 4.088 5.220 8.935 0.3891 -0.4305 0.0109 11MET HG114808 3.991 5.174 8.964 0.5906 -0.2397 1.0134 11MET HG214809 4.156 5.133 8.951 1.9729 0.7584 0.0292 11MET SD14810 4.096 5.276 8.757 0.1659 -0.0391 0.0564 11MET CE14811 4.051 5.108 8.696 0.2876 0.0751 0.1826 11MET HE114812 4.138 5.058 8.648 -0.8441 -2.9731 1.0517 11MET HE214813 3.959 5.101 8.633 -0.6240 -2.7927 1.6673 11MET HE314814 4.029 5.041 8.782 -2.8011 -0.0786 -0.6124 11MET C14815 4.239 5.548 9.078 0.5156 -0.5196 -0.6468 11MET O14816 4.291 5.571 9.188 0.0952 0.0497 -0.0308 12PRO N14817 4.179 5.650 9.014 -0.4828 -0.0187 -0.1710 12PRO CD14818 4.124 5.643 8.876 0.2816 -0.3659 0.9499 12PRO HD114819 4.040 5.570 8.870 -0.5267 0.6633 -1.1881 12PRO HD214820 4.206 5.625 8.803 -2.4364 -0.1320 -2.4038 12PRO CA14821 4.209 5.791 9.053 0.1743 0.9115 -0.2295 12PRO HA14822 4.313 5.799 9.081 -0.2039 -1.3699 2.2497 12PRO CB14823 4.176 5.871 8.922 -0.3756 -0.0664 -0.2991 12PRO HB114824 4.269 5.874 8.861 1.4815 -2.5733 2.1685 12PRO HB214825 4.142 5.975 8.946 -0.0976 -0.3381 1.3949 12PRO CG14826 4.065 5.783 8.853 0.0259 0.4312 -0.0797 12PRO HG114827 3.968 5.800 8.904 -0.5722 -2.0239 -0.2675 12PRO HG214828 4.055 5.810 8.746 0.2855 -1.3824 -0.5803 12PRO C14829 4.125 5.833 9.178 -0.3796 0.0352 -0.0825 12PRO O14830 4.174 5.918 9.247 -1.1766 0.2019 -0.0298 13PHE N14831 4.006 5.782 9.208 0.0966 0.0814 0.1661 13PHE HN14832 3.968 5.719 9.141 0.1032 -0.8255 0.9950 13PHE CA14833 3.931 5.805 9.332 -0.0568 -0.8000 0.0212 13PHE HA14834 3.954 5.902 9.373 0.4249 -0.5399 -0.8289 13PHE CB14835 3.773 5.817 9.308 -0.2850 -0.3108 -0.6563 13PHE HB114836 3.731 5.848 9.406 2.1052 0.5911 0.1484 13PHE HB214837 3.730 5.720 9.275 0.4987 -0.5973 -0.8620 13PHE CG14838 3.741 5.928 9.214 0.3224 0.4291 -0.7375 13PHE CD114839 3.704 5.896 9.081 0.0768 -0.1082 0.4161 13PHE HD114840 3.697 5.794 9.046 1.3472 0.1624 -0.6962 13PHE CE114841 3.659 6.001 8.993 0.6941 0.5598 -0.4063 13PHE HE114842 3.624 5.991 8.892 -0.7216 1.8960 -0.0890 13PHE CZ14843 3.670 6.133 9.037 -0.7443 -0.0175 -0.2930 13PHE HZ14844 3.629 6.212 8.975 -0.6426 1.9422 2.0184 13PHE CD214845 3.750 6.064 9.252 0.0510 0.0082 0.1937 13PHE HD214846 3.781 6.086 9.353 -0.5606 0.6459 0.2595 13PHE CE214847 3.710 6.163 9.165 0.4512 -0.2706 -0.1039 13PHE HE214848 3.714 6.268 9.189 -0.3679 -0.6238 1.7642 13PHE C14849 3.965 5.703 9.439 0.7641 0.4042 0.6750 13PHE O14850 4.036 5.738 9.529 0.1959 0.4778 -0.4091 26SER CAY14851 7.269 8.266 10.067 0.4187 1.0465 0.7584 26SER HY114852 7.203 8.354 10.081 -0.0824 0.7466 0.3425 26SER HY214853 7.368 8.300 10.032 0.5759 -0.6437 -0.5408 26SER HY314854 7.290 8.228 10.169 2.6453 -1.1471 -0.4135 26SER CY14855 7.201 8.171 9.981 -0.3921 -0.0359 0.4598 26SER OY14856 7.269 8.097 9.912 0.3295 0.2309 0.5082 26SER N14857 7.069 8.170 9.985 0.2105 -0.2540 0.5189 26SER HN14858 7.026 8.234 10.048 -1.8651 1.0657 -2.0508 26SER CA14859 6.988 8.108 9.892 -0.6314 -0.1774 -0.5927 26SER HA14860 7.025 8.011 9.862 -1.0143 -1.1480 1.8467 26SER CB14861 6.850 8.080 9.974 -0.1682 0.2781 0.9918 26SER HB114862 6.793 8.172 9.999 0.6893 1.2948 -0.5992 26SER HB214863 6.885 8.046 10.074 0.5351 -0.6649 0.4357 26SER OG14864 6.767 7.984 9.906 0.7381 -0.5400 -0.1108 26SER HG114865 6.823 7.907 9.895 1.5638 0.0218 0.1133 26SER C14866 6.955 8.191 9.778 0.0358 0.2439 0.6432 26SER O14867 6.916 8.308 9.786 -0.0963 0.3634 0.0735 27SER N14868 6.967 8.133 9.657 1.2087 -0.2655 -0.5432 27SER HN14869 6.988 8.036 9.661 -0.0599 -0.5187 0.6469 27SER CA14870 6.940 8.198 9.531 -0.4508 -0.2715 0.3925 27SER HA14871 6.989 8.295 9.529 -0.6622 -0.1666 -1.0221 27SER CB14872 7.011 8.116 9.414 -0.3485 -0.1481 -0.5656 27SER HB114873 6.985 8.180 9.327 1.0763 -0.0829 -0.9558 27SER HB214874 6.964 8.016 9.401 -0.7039 0.0651 -0.9476 27SER OG14875 7.160 8.106 9.428 0.6075 -0.5366 -0.3287 27SER HG114876 7.188 8.194 9.403 1.0255 0.3636 2.9162 27SER C14877 6.792 8.228 9.503 -0.0881 0.0209 -0.7048 27SER O14878 6.702 8.152 9.553 -0.3348 0.1252 0.8765 28GLY N14879 6.759 8.335 9.430 -0.6425 0.5162 -0.6980 28GLY HN14880 6.838 8.374 9.385 -0.2469 1.5627 0.8144 28GLY CA14881 6.621 8.379 9.407 0.6607 1.0042 -0.3218 28GLY HA114882 6.632 8.467 9.346 0.6249 -0.4848 -2.6051 28GLY HA214883 6.586 8.384 9.509 2.5741 -0.2296 0.4498 28GLY C14884 6.523 8.286 9.338 -0.1891 -0.3252 0.0820 28GLY O14885 6.556 8.174 9.296 0.3410 -0.1443 0.5842 29ALA N14886 6.398 8.337 9.319 0.4181 0.3232 -0.0233 29ALA HN14887 6.378 8.427 9.358 0.0973 0.0560 0.4441 29ALA CA14888 6.292 8.277 9.234 0.4685 -0.2145 -0.1743 29ALA HA14889 6.277 8.173 9.261 2.6770 -0.2335 1.2186 29ALA CB14890 6.162 8.355 9.251 0.6119 -0.1677 0.1451 29ALA HB114891 6.074 8.291 9.226 0.9139 0.2565 -2.2599 29ALA HB214892 6.150 8.443 9.184 3.1389 -1.1704 -1.7837 29ALA HB314893 6.145 8.369 9.360 2.0176 -0.7380 0.4541 29ALA C14894 6.335 8.272 9.086 -0.4608 0.1972 -0.3600 29ALA O14895 6.312 8.169 9.020 0.4116 0.4352 -0.2789 30LEU N14896 6.407 8.375 9.036 0.2266 0.4177 -0.4880 30LEU HN14897 6.420 8.453 9.097 -0.6877 0.0222 0.2501 30LEU CA14898 6.468 8.381 8.909 -0.3656 0.9988 -0.6693 30LEU HA14899 6.386 8.394 8.839 -0.9221 -0.6163 -0.3601 30LEU CB14900 6.559 8.510 8.903 0.4733 -0.0284 -0.1490 30LEU HB114901 6.638 8.506 8.980 0.8699 -1.9860 -0.5995 30LEU HB214902 6.495 8.594 8.938 0.8455 0.4651 -0.6485 30LEU CG14903 6.627 8.560 8.778 -0.3747 -0.0423 -0.0038 30LEU HG14904 6.674 8.476 8.724 -3.1814 -1.6501 -0.1393 30LEU CD114905 6.527 8.627 8.678 -0.2491 1.2771 -0.3893 30LEU HD1114906 6.588 8.664 8.594 -1.0721 -3.0006 -3.1973 30LEU HD1214907 6.470 8.712 8.720 0.8252 1.8069 0.0448 30LEU HD1314908 6.471 8.539 8.640 -1.0944 1.2564 0.8326 30LEU CD214909 6.737 8.665 8.814 0.3869 0.1317 -1.1498 30LEU HD2114910 6.682 8.751 8.859 -2.1680 -1.9391 -0.0852 30LEU HD2214911 6.796 8.690 8.723 1.6849 1.0559 -0.1041 30LEU HD2314912 6.806 8.626 8.892 -1.3633 1.0360 0.9779 30LEU C14913 6.576 8.271 8.870 0.4992 -0.3479 -0.7561 30LEU O14914 6.568 8.214 8.763 -0.2497 -0.9536 0.4295 31ILE N14915 6.669 8.244 8.961 0.1979 -0.0352 -0.1727 31ILE HN14916 6.684 8.304 9.039 0.0630 1.5895 -1.3649 31ILE CA14917 6.774 8.146 8.933 -0.2257 0.3986 -0.1834 31ILE HA14918 6.817 8.179 8.839 1.5104 1.2244 0.8413 31ILE CB14919 6.887 8.165 9.030 0.2570 0.8734 -0.1060 31ILE HB14920 6.842 8.159 9.131 -0.9643 -2.3474 -0.7028 31ILE CG214921 6.985 8.046 9.010 -0.0959 0.1313 0.0802 31ILE HG2114922 6.937 7.948 9.033 2.4451 -1.1960 0.0309 31ILE HG2214923 7.072 8.052 9.079 0.2775 -2.3479 -0.0831 31ILE HG2314924 7.025 8.049 8.906 0.1277 2.3300 0.1804 31ILE CG114925 6.959 8.303 9.018 0.1204 -0.5223 0.3696 31ILE HG1114926 7.052 8.296 9.079 -0.5666 0.3215 1.5405 31ILE HG1214927 6.894 8.381 9.064 1.5827 2.0680 -1.7068 31ILE CD14928 6.995 8.343 8.876 0.3441 0.4789 -0.1110 31ILE HD114929 7.066 8.428 8.879 1.1793 -0.1937 -0.2550 31ILE HD214930 6.911 8.376 8.812 1.4662 0.2155 -1.7879 31ILE HD314931 7.049 8.260 8.826 2.0633 0.9103 0.9592 31ILE C14932 6.736 8.001 8.899 -0.5942 0.1456 -0.3789 31ILE O14933 6.779 7.956 8.794 0.1151 -0.3760 0.3535 32PRO N14934 6.647 7.925 8.965 -0.2140 -0.5009 0.4451 32PRO CD14935 6.622 7.943 9.110 -0.1728 0.0138 0.1279 32PRO HD114936 6.524 7.996 9.114 -0.5719 -0.4520 -1.9626 32PRO HD214937 6.689 8.015 9.162 -1.4348 0.5613 1.0498 32PRO CA14938 6.612 7.795 8.914 -0.1227 -0.8514 -0.2104 32PRO HA14939 6.705 7.746 8.893 0.3773 -0.8878 1.8444 32PRO CB14940 6.539 7.741 9.040 -0.0358 0.1027 0.5808 32PRO HB114941 6.545 7.630 9.041 1.9980 0.1822 0.0525 32PRO HB214942 6.431 7.768 9.037 0.3217 1.5938 -1.6791 32PRO CG14943 6.601 7.806 9.159 -0.7787 0.2297 -0.4606 32PRO HG114944 6.542 7.813 9.253 0.2854 -0.2407 0.2600 32PRO HG214945 6.695 7.756 9.189 -1.5481 -0.6104 0.6360 32PRO C14946 6.520 7.815 8.796 -0.4041 -0.7409 0.0465 32PRO O14947 6.514 7.737 8.704 -0.5664 -0.3058 0.2877 33ALA N14948 6.440 7.920 8.800 0.3520 -0.1514 0.3357 33ALA HN14949 6.450 7.984 8.876 1.4871 1.0933 -0.8135 33ALA CA14950 6.349 7.955 8.688 1.1590 0.3110 -1.2034 33ALA HA14951 6.283 7.870 8.675 0.6606 0.4109 0.4058 33ALA CB14952 6.253 8.072 8.721 0.1082 -0.0875 -0.2585 33ALA HB114953 6.191 8.038 8.806 1.6661 -0.6699 0.6825 33ALA HB214954 6.186 8.094 8.634 1.0800 0.0552 -0.9903 33ALA HB314955 6.313 8.160 8.753 2.3251 -1.1939 -1.2246 33ALA C14956 6.419 7.970 8.554 0.4459 -0.0597 0.3766 33ALA O14957 6.376 7.929 8.446 -0.4321 0.8894 0.3271 34ILE N14958 6.528 8.044 8.548 0.1282 -0.3645 0.7307 34ILE HN14959 6.546 8.095 8.632 -1.2105 -0.2362 0.9608 34ILE CA14960 6.621 8.057 8.439 0.8472 0.1625 0.2444 34ILE HA14961 6.568 8.089 8.350 1.4198 -0.0403 -0.1793 34ILE CB14962 6.739 8.149 8.471 0.0795 0.1492 0.4681 34ILE HB14963 6.783 8.131 8.571 0.9654 -1.3750 -0.1597 34ILE CG214964 6.855 8.141 8.377 0.6512 -0.3651 -0.6734 34ILE HG2114965 6.925 8.223 8.408 -0.4837 0.0114 1.0420 34ILE HG2214966 6.811 8.155 8.276 -1.1940 -2.1559 -0.1671 34ILE HG2314967 6.905 8.043 8.387 0.6733 -0.2615 0.3185 34ILE CG114968 6.681 8.298 8.469 0.1789 1.0391 -0.0545 34ILE HG1114969 6.764 8.368 8.490 -0.3868 1.1100 2.2332 34ILE HG1214970 6.611 8.313 8.554 0.2598 0.5571 0.1064 34ILE CD14971 6.623 8.346 8.329 -0.4887 -0.6873 -0.3778 34ILE HD114972 6.526 8.295 8.315 -1.1157 0.0027 1.2130 34ILE HD214973 6.687 8.335 8.239 -0.7442 1.2312 -0.8372 34ILE HD314974 6.610 8.456 8.344 1.8844 -0.5322 1.0602 34ILE C14975 6.675 7.927 8.400 0.4464 0.6130 0.4319 34ILE O14976 6.682 7.903 8.280 0.0518 0.0803 -0.0050 35TYR N14977 6.708 7.828 8.490 0.8178 0.1866 0.4905 35TYR HN14978 6.702 7.849 8.587 -1.0028 -0.1468 0.4804 35TYR CA14979 6.733 7.691 8.445 0.1721 0.3263 -0.4078 35TYR HA14980 6.797 7.703 8.359 1.5573 -0.1906 0.5200 35TYR CB14981 6.811 7.610 8.554 0.0243 0.2709 0.0259 35TYR HB114982 6.821 7.503 8.525 1.0943 0.2189 0.5316 35TYR HB214983 6.741 7.605 8.640 -0.1951 -0.7346 -0.1953 35TYR CG14984 6.951 7.667 8.596 0.1309 -0.0569 0.5180 35TYR CD114985 7.040 7.704 8.501 -1.2407 0.1704 -0.1161 35TYR HD114986 7.032 7.687 8.395 0.9725 0.3574 -0.3673 35TYR CE114987 7.168 7.747 8.538 0.5275 0.0990 -0.2655 35TYR HE114988 7.239 7.768 8.459 0.0048 -2.8158 -1.6344 35TYR CZ14989 7.197 7.762 8.670 -0.3919 -0.3020 0.0227 35TYR OH14990 7.321 7.813 8.719 -0.6664 0.1300 -0.7663 35TYR HH14991 7.313 7.813 8.815 -0.4099 -0.6716 -0.7414 35TYR CD214992 6.976 7.690 8.726 -0.1216 0.2273 0.2265 35TYR HD214993 6.902 7.669 8.801 -1.2394 -0.9241 -1.1251 35TYR CE214994 7.102 7.733 8.771 0.1543 -0.5256 -0.0236 35TYR HE214995 7.116 7.764 8.874 -2.6350 -0.2322 0.3495 35TYR C14996 6.620 7.608 8.389 -0.0127 0.3203 0.3189 35TYR O14997 6.640 7.537 8.296 -0.4541 0.1041 0.0321 36MET N14998 6.492 7.624 8.430 0.3904 0.4515 0.5840 36MET HN14999 6.470 7.673 8.514 -0.4662 -0.8720 1.1726 36MET CA15000 6.384 7.573 8.342 0.4202 0.6044 0.1800 36MET HA15001 6.405 7.470 8.318 0.4912 1.2162 -2.7542 36MET CB15002 6.263 7.590 8.438 -0.1954 -0.8249 -0.4274 36MET HB115003 6.169 7.565 8.384 -0.5902 1.0460 -0.6654 36MET HB215004 6.248 7.697 8.463 -2.8033 -1.2786 0.2484 36MET CG15005 6.269 7.505 8.567 0.2983 1.1742 -0.8154 36MET HG115006 6.176 7.522 8.626 -0.5475 -2.6003 -0.8062 36MET HG215007 6.359 7.532 8.626 -0.8278 0.3968 1.3891 36MET SD15008 6.276 7.320 8.545 0.4809 -0.0404 0.1765 36MET CE15009 6.240 7.284 8.719 -0.2253 0.1041 0.9175 36MET HE115010 6.317 7.336 8.780 -0.1589 0.4922 0.5139 36MET HE215011 6.239 7.174 8.731 -0.3547 -0.2076 -1.4679 36MET HE315012 6.141 7.325 8.746 0.3831 2.3540 -0.0186 36MET C15013 6.349 7.635 8.203 0.0824 0.1306 -0.0737 36MET O15014 6.301 7.564 8.112 -0.0372 -0.1562 -0.2623 37LEU N15015 6.369 7.767 8.185 0.3497 -0.3683 0.4089 37LEU HN15016 6.388 7.828 8.262 -1.6126 0.3170 0.3984 37LEU CA15017 6.389 7.829 8.054 0.0895 0.0164 -0.2404 37LEU HA15018 6.299 7.802 8.001 -0.1040 -2.4948 1.1954 37LEU CB15019 6.372 7.987 8.064 0.1771 0.4336 -0.1077 37LEU HB115020 6.462 8.038 8.107 3.2308 -0.9885 -4.1106 37LEU HB215021 6.288 8.017 8.129 1.5483 0.9699 1.4818 37LEU CG15022 6.365 8.052 7.924 0.7780 0.3009 -0.4393 37LEU HG15023 6.448 8.018 7.858 0.3893 -0.3522 -0.5956 37LEU CD115024 6.233 8.008 7.853 0.1662 0.2559 0.2760 37LEU HD1115025 6.141 8.061 7.887 1.0864 1.5583 0.8074 37LEU HD1215026 6.214 7.899 7.853 0.5839 0.1818 0.0216 37LEU HD1315027 6.241 8.043 7.748 -0.3273 -0.9497 -0.1772 37LEU CD215028 6.357 8.202 7.924 -0.0544 0.6275 0.0038 37LEU HD2115029 6.453 8.246 7.958 -0.2426 1.7222 -0.8298 37LEU HD2215030 6.270 8.235 7.985 0.3384 -0.0046 0.9165 37LEU HD2315031 6.343 8.254 7.827 0.9689 2.0301 0.5714 37LEU C15032 6.500 7.774 7.965 -0.7211 -0.1691 -1.2156 37LEU O15033 6.477 7.747 7.850 0.0181 -0.0330 0.3531 38VAL N15034 6.625 7.760 8.021 0.4137 0.2417 -0.9642 38VAL HN15035 6.643 7.793 8.114 -1.3944 0.5982 -0.6958 38VAL CA15036 6.741 7.712 7.951 0.0377 0.2977 -0.1075 38VAL HA15037 6.752 7.764 7.856 -2.9772 1.1845 -0.0637 38VAL CB15038 6.871 7.726 8.030 0.2091 0.1703 0.1429 38VAL HB15039 6.859 7.676 8.128 0.1969 -1.4662 -0.6528 38VAL CG115040 6.987 7.669 7.950 0.5995 0.3529 -0.4966 38VAL HG1115041 6.992 7.560 7.928 1.1508 0.0626 0.9518 38VAL HG1215042 7.084 7.684 8.001 1.0866 0.6728 -1.4719 38VAL HG1315043 6.989 7.710 7.846 1.4512 -0.6095 -0.8780 38VAL CG215044 6.897 7.875 8.048 -0.0879 0.2677 0.4114 38VAL HG2115045 6.810 7.927 8.092 -0.1687 0.5244 -0.0512 38VAL HG2215046 6.914 7.912 7.945 -0.3328 -0.2688 0.1718 38VAL HG2315047 6.981 7.898 8.117 0.5110 -0.3299 -0.0930 38VAL C15048 6.722 7.565 7.911 -0.4777 0.9662 -0.5738 38VAL O15049 6.758 7.512 7.806 -0.8997 -0.3604 -0.2735 39PHE N15050 6.649 7.483 7.994 -0.3096 -0.7538 -0.3514 39PHE HN15051 6.648 7.510 8.090 2.1840 -1.8899 0.0948 39PHE CA15052 6.589 7.362 7.952 0.0763 -0.2184 0.6735 39PHE HA15053 6.669 7.290 7.953 -0.7912 -1.1982 1.7805 39PHE CB15054 6.501 7.302 8.068 -0.4405 -0.4201 0.0540 39PHE HB115055 6.432 7.378 8.110 1.0083 0.1496 1.5223 39PHE HB215056 6.559 7.274 8.159 2.3662 3.5787 -0.2432 39PHE CG15057 6.416 7.179 8.032 -0.6187 0.8728 -0.4847 39PHE CD115058 6.278 7.178 8.054 0.1051 -0.6166 0.1518 39PHE HD115059 6.231 7.269 8.090 1.8260 0.5555 -0.4194 39PHE CE115060 6.208 7.070 8.003 -0.1514 -0.7653 -0.1103 39PHE HE115061 6.101 7.062 8.020 0.2530 0.1841 3.6858 39PHE CZ15062 6.273 6.961 7.945 -0.3073 -0.2953 1.0601 39PHE HZ15063 6.218 6.890 7.885 -1.4039 0.7116 0.8418 39PHE CD215064 6.487 7.060 7.987 0.2910 -0.1353 -0.5042 39PHE HD215065 6.593 7.045 7.978 0.4461 -0.5232 1.6011 39PHE CE215066 6.412 6.952 7.949 -0.0281 0.6542 0.0677 39PHE HE215067 6.469 6.872 7.903 0.1924 0.6134 0.4140 39PHE C15068 6.522 7.359 7.813 0.1721 -0.1733 -0.1384 39PHE O15069 6.552 7.270 7.728 -0.8308 0.2471 -0.3810 40LEU N15070 6.430 7.453 7.782 -0.4382 0.3908 0.0793 40LEU HN15071 6.405 7.519 7.852 -2.5167 -2.2589 2.0226 40LEU CA15072 6.354 7.462 7.654 -0.4454 0.8433 0.8940 40LEU HA15073 6.332 7.360 7.627 1.5275 0.3463 1.0507 40LEU CB15074 6.227 7.552 7.671 0.0174 0.8529 0.3416 40LEU HB115075 6.179 7.541 7.572 -0.7338 -3.2183 0.9639 40LEU HB215076 6.262 7.656 7.685 -1.1748 1.1517 1.2956 40LEU CG15077 6.119 7.515 7.771 0.8253 -0.0406 -0.0686 40LEU HG15078 6.170 7.514 7.870 0.3571 -0.9036 0.1782 40LEU CD115079 6.005 7.619 7.777 0.4549 -0.3576 -0.1949 40LEU HD1115080 5.935 7.614 7.691 0.4266 -0.1272 -0.1857 40LEU HD1215081 6.058 7.715 7.756 1.4615 -0.5953 1.1089 40LEU HD1315082 5.957 7.616 7.877 0.3305 -0.7919 -0.2675 40LEU CD215083 6.066 7.371 7.753 -0.3057 -0.1425 0.0657 40LEU HD2115084 6.145 7.292 7.752 -0.9244 -0.8437 2.0519 40LEU HD2215085 6.018 7.364 7.653 1.1460 0.1685 -0.6916 40LEU HD2315086 5.983 7.348 7.822 -0.0678 -1.4853 -0.0596 40LEU C15087 6.448 7.523 7.548 -0.4353 0.2094 0.1188 40LEU O15088 6.444 7.463 7.437 -0.0312 0.2639 0.0883 41LEU N15089 6.518 7.631 7.576 0.3764 -0.5158 0.4252 41LEU HN15090 6.531 7.669 7.667 2.1277 2.4879 -0.9125 41LEU CA15091 6.600 7.696 7.482 0.2128 -0.1235 -0.0386 41LEU HA15092 6.541 7.726 7.397 0.2585 0.7833 0.2426 41LEU CB15093 6.657 7.823 7.545 -0.4877 0.5876 -0.5251 41LEU HB115094 6.741 7.860 7.483 2.1535 -2.3182 1.0093 41LEU HB215095 6.702 7.795 7.643 -0.1131 1.0459 -0.5631 41LEU CG15096 6.547 7.929 7.573 0.6063 0.6966 0.3988 41LEU HG15097 6.459 7.887 7.626 0.3063 1.7698 0.7877 41LEU CD115098 6.619 8.035 7.653 0.0752 0.1291 0.6428 41LEU HD1115099 6.554 8.125 7.661 1.4355 1.0567 1.5962 41LEU HD1215100 6.709 8.072 7.599 -1.1784 1.0936 -0.8784 41LEU HD1315101 6.629 8.004 7.759 2.7096 1.5186 0.8868 41LEU CD215102 6.502 7.989 7.440 -0.3103 0.3009 0.3206 41LEU HD2115103 6.587 8.046 7.397 0.6351 -0.2003 1.4442 41LEU HD2215104 6.419 8.062 7.449 -0.1762 0.2555 3.0621 41LEU HD2315105 6.471 7.914 7.366 0.1920 0.4113 -0.0079 41LEU C15106 6.710 7.615 7.421 0.9134 -0.1073 0.2162 41LEU O15107 6.733 7.607 7.303 -0.3620 0.2573 0.2037 42GLY N15108 6.776 7.546 7.513 -0.6819 0.1007 -0.1922 42GLY HN15109 6.760 7.563 7.610 0.2091 -0.7553 0.1125 42GLY CA15110 6.881 7.454 7.475 -0.0075 0.5106 -0.1124 42GLY HA115111 6.930 7.420 7.565 -0.9735 0.8319 0.5535 42GLY HA215112 6.952 7.506 7.412 0.6328 2.1856 1.8731 42GLY C15113 6.830 7.332 7.404 -0.2644 -0.2098 -0.3668 42GLY O15114 6.905 7.276 7.324 -0.0749 -0.5765 0.2050 43THR N15115 6.715 7.282 7.433 0.4874 -0.0929 0.1634 43THR HN15116 6.675 7.324 7.514 -0.5230 1.7606 -1.2090 43THR CA15117 6.650 7.166 7.361 -0.0191 -0.2197 0.4009 43THR HA15118 6.720 7.084 7.357 0.5042 0.2632 -0.9560 43THR CB15119 6.524 7.119 7.434 -1.2174 -0.4619 -0.1345 43THR HB15120 6.449 7.200 7.447 0.0535 0.4731 1.9609 43THR OG115121 6.566 7.056 7.561 -0.4494 -0.1457 -0.0670 43THR HG115122 6.573 7.129 7.623 2.4419 2.8173 -3.4426 43THR CG215123 6.464 7.005 7.348 -0.5371 -0.1103 0.2261 43THR HG2115124 6.439 7.044 7.247 -0.8760 1.2627 0.8094 43THR HG2215125 6.375 6.957 7.394 0.0849 -1.1328 0.4025 43THR HG2315126 6.539 6.924 7.336 -0.6456 -0.4526 1.7417 43THR C15127 6.610 7.209 7.220 -0.2662 -0.1730 -0.2513 43THR O15128 6.631 7.141 7.118 -0.4272 0.9589 0.7068 44THR N15129 6.552 7.324 7.200 -0.0207 -0.0871 -0.2974 44THR HN15130 6.527 7.380 7.279 3.5479 2.4759 -0.7237 44THR CA15131 6.524 7.384 7.069 0.1871 0.4787 0.2700 44THR HA15132 6.454 7.317 7.020 1.6116 -0.6579 -0.3174 44THR CB15133 6.467 7.522 7.090 0.0481 -0.3702 0.3882 44THR HB15134 6.549 7.593 7.116 0.9676 -0.7614 -1.2725 44THR OG115135 6.358 7.513 7.180 -0.4696 0.8798 0.0164 44THR HG115136 6.397 7.476 7.259 0.4484 0.6326 -0.5297 44THR CG215137 6.405 7.571 6.956 0.3914 0.6477 0.5209 44THR HG2115138 6.328 7.496 6.927 0.5689 0.7915 -0.3637 44THR HG2215139 6.476 7.577 6.870 -2.0074 2.6178 -1.4484 44THR HG2315140 6.364 7.672 6.972 1.8583 1.1880 1.0655 44THR C15141 6.655 7.408 6.990 0.3444 1.0172 -0.2748 44THR O15142 6.661 7.369 6.872 0.1335 0.4308 0.4903 45GLY N15143 6.760 7.460 7.049 -0.0698 0.0887 -0.1246 45GLY HN15144 6.747 7.504 7.138 2.2151 2.0354 -0.6591 45GLY CA15145 6.895 7.484 6.983 -0.0021 0.9329 -0.4726 45GLY HA115146 6.967 7.524 7.053 -0.8816 -1.2325 1.8070 45GLY HA215147 6.885 7.552 6.900 -0.7633 1.7980 0.2909 45GLY C15148 6.961 7.354 6.936 -0.0047 -0.0289 0.0821 45GLY O15149 7.002 7.335 6.818 -0.6164 -0.2690 0.7331 46ASN N15150 6.969 7.258 7.029 -0.0136 -0.6079 -0.1699 46ASN HN15151 6.940 7.279 7.122 -1.3199 -0.0652 -0.6825 46ASN CA15152 7.029 7.126 7.006 0.1649 0.4419 -0.2758 46ASN HA15153 7.132 7.131 6.975 0.0929 0.0693 -0.5806 46ASN CB15154 7.034 7.040 7.135 0.0409 -0.2314 -0.4369 46ASN HB115155 7.075 6.940 7.110 -2.3025 -1.0105 -1.4825 46ASN HB215156 6.939 7.029 7.193 1.6856 0.1533 2.5094 46ASN CG15157 7.137 7.105 7.228 -0.2513 -0.1729 0.5528 46ASN OD115158 7.231 7.164 7.176 -0.2008 0.5817 0.3685 46ASN ND215159 7.118 7.105 7.362 -0.0588 -0.1964 -0.4449 46ASN HD2115160 7.177 7.165 7.416 0.0123 -1.0307 0.4433 46ASN HD2215161 7.039 7.065 7.408 -0.1383 -0.8108 -1.0954 46ASN C15162 6.957 7.054 6.895 0.2777 -0.4020 0.5215 46ASN O15163 7.012 7.000 6.803 -0.3560 0.1915 0.1589 47GLY N15164 6.824 7.062 6.911 0.2405 0.2140 0.8892 47GLY HN15165 6.780 7.097 6.993 -2.0544 -0.8733 0.2335 47GLY CA15166 6.728 7.004 6.814 -0.1693 0.2852 -0.3637 47GLY HA115167 6.626 7.000 6.850 0.4128 1.1938 1.5522 47GLY HA215168 6.755 6.901 6.794 -1.6669 -0.3661 0.8318 47GLY C15169 6.724 7.066 6.685 0.0347 -0.6437 0.3010 47GLY O15170 6.683 6.998 6.590 -0.5994 0.0778 0.6349 48LEU N15171 6.756 7.195 6.662 0.0331 -0.0136 -0.7596 48LEU HN15172 6.766 7.254 6.742 1.1561 -1.2639 0.0533 48LEU CA15173 6.752 7.245 6.528 -0.3219 0.0632 0.4730 48LEU HA15174 6.674 7.192 6.476 1.3954 -0.7321 -1.3998 48LEU CB15175 6.696 7.393 6.519 -0.3108 0.0939 -0.3634 48LEU HB115176 6.758 7.458 6.585 -1.2441 -0.1509 0.7682 48LEU HB215177 6.598 7.400 6.570 -1.0339 0.9782 -1.8088 48LEU CG15178 6.695 7.465 6.384 0.0046 0.1807 -0.1423 48LEU HG15179 6.791 7.444 6.331 -0.0607 -1.0859 0.2004 48LEU CD115180 6.596 7.407 6.285 0.5054 -0.5472 0.2695 48LEU HD1115181 6.616 7.436 6.179 3.6638 -0.6215 0.7520 48LEU HD1215182 6.499 7.450 6.320 0.8204 -1.5114 2.4861 48LEU HD1315183 6.584 7.297 6.285 1.1122 -0.6310 -1.0195 48LEU CD215184 6.677 7.616 6.414 0.6029 0.8232 -0.4479 48LEU HD2115185 6.578 7.619 6.466 -0.1265 0.1227 -1.7289 48LEU HD2215186 6.665 7.673 6.320 -1.8364 1.8547 0.4055 48LEU HD2315187 6.760 7.658 6.475 1.1694 1.7249 -1.8008 48LEU C15188 6.881 7.227 6.454 -0.0960 -0.1417 0.6691 48LEU O15189 6.874 7.201 6.331 0.0983 0.0990 -0.7596 49VAL N15190 7.005 7.214 6.516 0.5531 0.1040 -0.2873 49VAL HN15191 7.008 7.221 6.616 -0.9183 -0.6413 -0.1627 49VAL CA15192 7.115 7.158 6.446 -0.1751 0.2949 -0.9535 49VAL HA15193 7.137 7.224 6.364 0.3489 1.0872 -0.1918 49VAL CB15194 7.239 7.141 6.533 0.0072 0.1250 -0.1655 49VAL HB15195 7.224 7.068 6.616 -0.7926 3.6218 3.0546 49VAL CG115196 7.358 7.105 6.436 -0.0636 -0.0604 0.0542 49VAL HG1115197 7.335 7.033 6.354 2.0423 -2.2382 1.2197 49VAL HG1215198 7.448 7.080 6.496 0.2809 -0.3527 -0.5653 49VAL HG1315199 7.395 7.190 6.374 1.4883 -1.5906 -1.2564 49VAL CG215200 7.267 7.271 6.610 -0.4261 0.2922 -0.0019 49VAL HG2115201 7.196 7.302 6.690 -0.1854 1.3878 -0.2026 49VAL HG2215202 7.281 7.352 6.536 -1.2891 -0.5449 -1.1255 49VAL HG2315203 7.368 7.248 6.649 -0.1614 -3.0735 -2.2681 49VAL C15204 7.079 7.012 6.406 -0.7734 -0.8640 -0.1222 49VAL O15205 7.090 6.971 6.291 0.9395 -0.4097 0.0141 50LEU N15206 7.024 6.930 6.498 0.1198 0.0579 -0.2404 50LEU HN15207 7.003 6.972 6.586 -2.5457 -1.3743 -0.0898 50LEU CA15208 6.996 6.796 6.482 0.7644 0.5712 0.6694 50LEU HA15209 7.087 6.744 6.453 0.7263 0.3971 0.8620 50LEU CB15210 6.954 6.727 6.621 -0.0156 0.1667 0.5996 50LEU HB115211 6.868 6.787 6.655 -1.8862 -1.8437 -0.3375 50LEU HB215212 7.040 6.739 6.691 0.0793 -0.9669 0.7076 50LEU CG15213 6.914 6.584 6.626 0.5959 0.6670 -0.2798 50LEU HG15214 6.819 6.578 6.569 0.7237 2.1095 -0.6902 50LEU CD115215 7.021 6.498 6.556 0.0197 -0.0225 0.3366 50LEU HD1115216 7.125 6.509 6.593 0.7242 1.4445 -1.8868 50LEU HD1215217 7.035 6.524 6.449 -0.3436 -1.4768 -0.0960 50LEU HD1315218 6.999 6.390 6.544 2.1028 -0.3490 -1.0630 50LEU CD215219 6.887 6.539 6.774 -0.1431 0.2225 -0.4206 50LEU HD2115220 6.971 6.565 6.843 -1.5330 -3.4477 3.0142 50LEU HD2215221 6.895 6.428 6.781 0.3213 0.3554 1.5765 50LEU HD2315222 6.786 6.566 6.810 -0.1616 -0.3123 -0.0545 50LEU C15223 6.894 6.759 6.367 1.0689 -0.3156 -0.1263 50LEU O15224 6.917 6.684 6.279 0.1791 -0.2020 0.3703 51TRP N15225 6.776 6.827 6.370 0.0217 -0.0525 0.2501 51TRP HN15226 6.753 6.883 6.449 -0.9059 -0.5057 0.3202 51TRP CA15227 6.677 6.827 6.258 0.0292 0.3800 -0.1278 51TRP HA15228 6.647 6.725 6.240 -1.0681 0.9442 -1.6831 51TRP CB15229 6.550 6.905 6.307 0.5084 -0.1862 -0.3484 51TRP HB115230 6.569 7.014 6.316 -1.2155 0.1731 -0.6491 51TRP HB215231 6.517 6.853 6.400 1.4221 -4.2671 -2.0789 51TRP CG15232 6.447 6.897 6.201 0.7801 0.0811 0.6438 51TRP CD115233 6.389 7.003 6.132 0.4912 -0.4875 0.2766 51TRP HD115234 6.417 7.107 6.144 -0.3690 -0.1175 -0.8452 51TRP NE115235 6.304 6.951 6.038 -0.3134 -0.1029 -0.2772 51TRP HE115236 6.237 6.998 5.984 0.9235 0.3310 -1.4894 51TRP CE215237 6.305 6.819 6.046 -0.1941 0.9725 0.1579 51TRP CD215238 6.397 6.778 6.145 -0.4534 0.7808 -0.2432 51TRP CE315239 6.418 6.644 6.175 -0.8180 -1.0297 -0.5515 51TRP HE315240 6.473 6.615 6.263 -0.9793 -0.7723 -0.3617 51TRP CZ315241 6.336 6.556 6.108 0.6797 0.2583 0.8375 51TRP HZ315242 6.343 6.453 6.141 0.9941 -0.3107 -0.8807 51TRP CZ215243 6.238 6.725 5.966 -0.2338 -0.2420 -0.4673 51TRP HZ215244 6.177 6.761 5.884 -0.9490 -1.0913 -0.3284 51TRP CH215245 6.254 6.589 5.999 0.0776 -0.5684 0.4486 51TRP HH215246 6.205 6.513 5.940 1.7036 -0.9639 -0.4476 51TRP C15247 6.736 6.879 6.128 0.1006 -0.0834 0.4766 51TRP O15248 6.702 6.826 6.020 0.3262 -0.6785 -0.2350 52THR N15249 6.829 6.978 6.136 0.4494 0.0728 0.0746 52THR HN15250 6.863 7.024 6.218 0.5074 1.4912 -0.7186 52THR CA15251 6.885 7.037 6.017 -0.4746 -0.1246 0.4649 52THR HA15252 6.817 7.059 5.935 1.8297 0.8566 -1.2841 52THR CB15253 6.951 7.172 6.043 0.7162 -0.7417 0.2649 52THR HB15254 7.020 7.165 6.130 0.8406 2.2519 0.5149 52THR OG115255 6.856 7.276 6.070 0.6459 -0.1836 0.1529 52THR HG115256 6.841 7.269 6.165 -0.0068 0.4398 0.1074 52THR CG215257 7.037 7.219 5.926 -0.4152 0.3023 -0.3009 52THR HG2115258 6.978 7.230 5.833 -1.4598 1.4390 0.4657 52THR HG2215259 7.119 7.147 5.906 -0.2307 0.4076 0.0688 52THR HG2315260 7.081 7.320 5.938 -0.2416 0.5139 -2.4019 52THR C15261 6.976 6.936 5.945 0.3074 -0.3214 0.3084 52THR O15262 6.978 6.934 5.821 0.3606 -0.0076 0.0431 53VAL N15263 7.048 6.846 6.014 -0.1616 -0.2707 -1.0207 53VAL HN15264 7.048 6.865 6.112 -2.3539 1.0626 -1.2010 53VAL CA15265 7.125 6.733 5.957 1.0231 0.0392 0.5275 53VAL HA15266 7.199 6.785 5.897 1.8164 1.0185 2.2946 53VAL CB15267 7.212 6.663 6.056 0.7311 -0.1571 -0.5285 53VAL HB15268 7.162 6.647 6.154 0.5409 -3.1277 -1.0225 53VAL CG115269 7.262 6.520 6.017 0.1230 -0.6316 0.5515 53VAL HG1115270 7.174 6.455 5.996 0.3790 -0.7043 -0.3429 53VAL HG1215271 7.316 6.483 6.106 -0.8849 0.2748 1.5621 53VAL HG1315272 7.320 6.512 5.922 -1.4538 0.6664 -0.5827 53VAL CG215273 7.333 6.744 6.090 -0.5442 -0.2668 -0.6976 53VAL HG2115274 7.386 6.766 5.995 0.1538 -2.1862 -0.8113 53VAL HG2215275 7.400 6.677 6.149 -0.5437 -0.4114 -0.8628 53VAL HG2315276 7.313 6.830 6.157 2.6146 0.5947 -0.7036 53VAL C15277 7.029 6.638 5.873 -0.0003 -0.1478 0.1975 53VAL O15278 7.066 6.603 5.761 0.2096 0.4447 0.0337 54PHE N15279 6.904 6.607 5.920 -0.5840 1.0108 -0.0848 54PHE HN15280 6.870 6.632 6.010 0.4525 -0.6119 0.7919 54PHE CA15281 6.812 6.519 5.846 -0.0621 0.2574 0.5025 54PHE HA15282 6.869 6.437 5.804 1.4582 2.1418 -1.2962 54PHE CB15283 6.698 6.464 5.930 -0.2255 -0.0732 -0.4572 54PHE HB115284 6.635 6.400 5.864 -0.6806 -0.1374 0.0305 54PHE HB215285 6.649 6.556 5.970 2.0011 0.8371 0.2970 54PHE CG15286 6.741 6.378 6.046 -0.8918 -0.1043 -0.0549 54PHE CD115287 6.748 6.432 6.173 -0.6036 -0.0079 -0.3050 54PHE HD115288 6.726 6.537 6.189 1.5708 0.3990 0.3758 54PHE CE115289 6.827 6.383 6.282 0.6971 -0.1394 0.3719 54PHE HE115290 6.838 6.441 6.372 0.4753 -1.3191 1.1817 54PHE CZ15291 6.880 6.258 6.264 -0.1131 0.2149 -0.4673 54PHE HZ15292 6.942 6.223 6.345 0.4086 -2.5914 -1.9565 54PHE CD215293 6.802 6.248 6.028 0.0869 -0.3646 0.1855 54PHE HD215294 6.799 6.190 5.936 -3.9282 -2.5531 1.4382 54PHE CE215295 6.870 6.193 6.138 -1.3329 -0.3335 -0.0911 54PHE HE215296 6.930 6.105 6.120 1.8494 1.8916 -1.2815 54PHE C15297 6.772 6.593 5.712 -0.0250 -0.3496 -0.8092 54PHE O15298 6.754 6.532 5.609 0.1320 0.6174 0.1168 55ARG N15299 6.751 6.725 5.718 0.2746 0.1080 -0.0896 55ARG HN15300 6.771 6.770 5.805 1.2645 0.8310 -0.6745 55ARG CA15301 6.702 6.808 5.608 0.8469 0.3546 0.7767 55ARG HA15302 6.624 6.751 5.559 2.9871 -2.2377 0.1254 55ARG CB15303 6.650 6.933 5.675 0.2938 0.3134 0.4066 55ARG HB115304 6.645 7.022 5.609 -2.8889 -0.4039 -0.4681 55ARG HB215305 6.724 6.959 5.754 0.2429 1.0389 0.2265 55ARG CG15306 6.517 6.924 5.746 -0.6213 0.3500 0.8110 55ARG HG115307 6.522 7.005 5.822 -0.2773 0.8192 0.2964 55ARG HG215308 6.510 6.834 5.809 0.7207 0.0660 0.5774 55ARG CD15309 6.388 6.941 5.665 -0.4855 0.5265 0.3327 55ARG HD115310 6.391 7.026 5.594 0.8418 -0.7219 -1.1733 55ARG HD215311 6.309 6.954 5.742 -0.4344 1.4211 0.2371 55ARG NE15312 6.358 6.820 5.588 -0.1241 0.4953 0.4674 55ARG HE15313 6.411 6.736 5.602 -2.9257 -1.5475 -0.2925 55ARG CZ15314 6.275 6.816 5.485 0.0132 -0.5372 -0.0954 55ARG NH115315 6.196 6.906 5.443 -0.5721 -0.7045 0.4156 55ARG HH1115316 6.187 6.991 5.495 -0.4037 0.1865 -0.9754 55ARG HH1215317 6.152 6.899 5.354 0.0866 -2.0309 0.1831 55ARG NH215318 6.278 6.698 5.420 -0.5947 -0.0483 0.3734 55ARG HH2115319 6.351 6.636 5.446 0.0613 0.2168 -0.7286 55ARG HH2215320 6.221 6.689 5.338 0.3333 -0.2624 -0.2678 55ARG C15321 6.816 6.825 5.509 -0.3362 0.1166 0.1247 55ARG O15322 6.797 6.801 5.392 -0.1015 0.6309 -0.4714 56SER N15323 6.940 6.856 5.551 -0.0820 0.4090 -0.6682 56SER HN15324 6.963 6.873 5.647 0.3521 -3.2303 -0.0087 56SER CA15325 7.058 6.854 5.465 0.0083 -0.5628 -0.9561 56SER HA15326 7.044 6.927 5.387 -0.3957 0.1861 -0.2033 56SER CB15327 7.186 6.901 5.542 -0.5083 -0.5617 -0.2257 56SER HB115328 7.232 6.831 5.615 -0.1247 1.4486 1.5835 56SER HB215329 7.163 6.992 5.601 1.1051 -1.2722 1.6297 56SER OG15330 7.281 6.941 5.447 0.3529 -0.2750 -0.5367 56SER HG115331 7.242 7.003 5.384 0.1921 1.0954 0.8504 56SER C15332 7.096 6.723 5.404 0.1000 0.3556 0.2233 56SER O15333 7.091 6.614 5.465 -0.0767 -0.2295 -0.3219 57SER N15334 7.132 6.731 5.278 0.7613 0.2177 -0.1121 57SER HN15335 7.111 6.817 5.231 -0.1145 -1.1311 -2.3354 57SER CA15336 7.198 6.633 5.198 0.3830 -0.6206 -0.5575 57SER HA15337 7.117 6.572 5.161 0.7711 -0.4462 -1.7269 57SER CB15338 7.267 6.689 5.077 -0.4872 -1.4496 0.0584 57SER HB115339 7.332 6.772 5.114 -2.2521 0.6439 -1.2900 57SER HB215340 7.202 6.745 5.007 -2.5943 -2.7260 0.9190 57SER OG15341 7.348 6.611 4.990 -0.1901 0.2254 0.2837 57SER HG115342 7.405 6.670 4.942 1.7567 -0.7237 1.3291 57SER C15343 7.292 6.530 5.258 -0.5717 -0.2473 0.6401 57SER O15344 7.372 6.556 5.345 0.6765 -0.2197 0.5006 58ARG N15345 7.272 6.407 5.210 -0.3431 -0.0691 0.4155 58ARG HN15346 7.192 6.400 5.150 -0.1131 -1.2333 0.2298 58ARG CA15347 7.354 6.294 5.246 -0.4530 0.6388 -1.0375 58ARG HA15348 7.415 6.316 5.332 -0.6102 -0.7710 -0.5340 58ARG CB15349 7.268 6.169 5.278 0.5165 -1.1835 -0.5308 58ARG HB115350 7.334 6.082 5.295 1.4374 -0.6437 -1.2833 58ARG HB215351 7.218 6.131 5.186 -1.2522 2.6558 -1.3638 58ARG CG15352 7.155 6.180 5.383 -0.0565 0.0588 0.2230 58ARG HG115353 7.099 6.086 5.399 -1.7905 1.1154 0.6201 58ARG HG215354 7.083 6.247 5.331 1.3532 1.9173 0.5373 58ARG CD15355 7.192 6.251 5.513 0.2977 0.3377 0.2287 58ARG HD115356 7.101 6.273 5.573 1.2429 1.7631 1.2144 58ARG HD215357 7.257 6.340 5.500 -0.5997 1.3141 1.9991 58ARG NE15358 7.273 6.152 5.587 -0.1979 0.4989 0.3871 58ARG HE15359 7.255 6.056 5.565 -1.6775 1.0656 -1.1379 58ARG CZ15360 7.397 6.176 5.628 0.1736 -0.4523 0.1644 58ARG NH115361 7.444 6.295 5.664 -0.0555 -0.0081 -0.2545 58ARG HH1115362 7.389 6.377 5.653 0.4298 0.6487 1.7233 58ARG HH1215363 7.543 6.305 5.670 0.0386 -1.2109 0.7331 58ARG NH215364 7.469 6.067 5.644 0.2152 0.1780 -0.1891 58ARG HH2115365 7.567 6.084 5.646 0.7824 -2.6272 -0.4960 58ARG HH2215366 7.457 5.987 5.584 0.5116 -0.4558 0.5821 58ARG C15367 7.456 6.258 5.139 -0.0894 0.4762 -0.3748 58ARG O15368 7.512 6.151 5.136 -0.3796 -0.3247 -0.5485 59GLU N15369 7.468 6.341 5.031 0.0713 -0.3206 0.2178 59GLU HN15370 7.399 6.412 5.037 -1.1484 -1.3735 -0.6328 59GLU CA15371 7.546 6.312 4.910 -0.7569 0.4906 -0.5167 59GLU HA15372 7.591 6.214 4.918 -1.7214 -0.0385 -1.3591 59GLU CB15373 7.452 6.315 4.785 -0.5983 0.4385 -0.3650 59GLU HB115374 7.519 6.299 4.698 2.8506 1.6898 1.8418 59GLU HB215375 7.414 6.419 4.776 0.2097 0.7495 -0.2625 59GLU CG15376 7.329 6.222 4.785 0.4931 0.3267 0.5662 59GLU HG115377 7.267 6.251 4.698 0.9499 -0.3514 0.0036 59GLU HG215378 7.268 6.229 4.877 -1.4884 0.9265 -0.7246 59GLU CD15379 7.371 6.079 4.773 -0.3077 -0.6181 0.7245 59GLU OE115380 7.489 6.049 4.765 -0.5544 0.6629 -0.6821 59GLU OE215381 7.280 5.997 4.770 0.0481 0.3822 0.6952 59GLU C15382 7.658 6.400 4.889 -0.0428 -0.5688 -0.1800 59GLU O15383 7.695 6.428 4.773 -0.4277 -0.0112 0.1732 60LYS N15384 7.711 6.469 4.999 0.2843 0.9590 0.8512 60LYS HN15385 7.666 6.458 5.087 -2.8100 3.0733 -0.2942 60LYS CA15386 7.817 6.567 4.993 0.3219 0.1980 0.1364 60LYS HA15387 7.796 6.640 4.917 0.3187 2.2328 1.9824 60LYS CB15388 7.816 6.645 5.126 -0.5197 -0.0666 0.1026 60LYS HB115389 7.905 6.712 5.126 -1.3659 1.0933 -0.4727 60LYS HB215390 7.846 6.582 5.212 -0.6778 -1.0193 -0.5196 60LYS CG15391 7.684 6.711 5.169 1.0602 0.0160 -0.0674 60LYS HG115392 7.617 6.625 5.191 -0.3314 1.3410 1.0242 60LYS HG215393 7.631 6.770 5.091 -0.4604 1.0951 1.7207 60LYS CD15394 7.695 6.799 5.294 0.1621 -0.1412 -0.4786 60LYS HD115395 7.758 6.888 5.273 -1.0948 1.1009 0.7144 60LYS HD215396 7.744 6.743 5.377 -1.8037 0.2821 1.0506 60LYS CE15397 7.553 6.845 5.337 -0.0844 -0.6153 -0.4632 60LYS HE115398 7.479 6.763 5.336 -0.4848 -0.2609 -0.0641 60LYS HE215399 7.526 6.929 5.268 0.7050 0.4714 0.4997 60LYS NZ15400 7.554 6.897 5.473 -0.3333 -0.1289 -0.4787 60LYS HZ115401 7.458 6.932 5.493 -0.5351 -1.2103 0.5540 60LYS HZ215402 7.617 6.978 5.492 0.0379 -0.9446 2.2907 60LYS HZ315403 7.580 6.822 5.540 2.0221 0.4247 -0.6797 60LYS C15404 7.956 6.505 4.967 0.2833 0.1169 0.3216 60LYS O15405 8.044 6.559 4.903 0.6283 -0.7672 0.1170 61ARG N15406 7.964 6.379 5.014 -0.3586 -0.0354 -0.0866 61ARG HN15407 7.883 6.335 5.052 0.6270 -2.5687 -0.6860 61ARG CA15408 8.091 6.305 5.028 0.7883 0.5146 -0.0551 61ARG HA15409 8.061 6.205 5.055 -2.0748 1.6310 1.3878 61ARG CB15410 8.179 6.288 4.900 -0.4579 0.9652 0.2782 61ARG HB115411 8.254 6.207 4.910 -0.7115 0.4866 -1.3975 61ARG HB215412 8.238 6.377 4.868 -0.3385 0.3790 -1.2130 61ARG CG15413 8.097 6.240 4.782 0.5027 -0.1488 -0.0100 61ARG HG115414 8.170 6.254 4.699 1.8085 -0.0716 1.1232 61ARG HG215415 8.007 6.303 4.768 1.6394 1.2401 -1.4403 61ARG CD15416 8.055 6.095 4.792 0.2604 -0.5902 -0.4397 61ARG HD115417 7.999 6.072 4.885 1.9769 0.9442 1.0474 61ARG HD215418 8.153 6.041 4.790 0.8311 0.1626 2.4475 61ARG NE15419 7.973 6.055 4.673 -0.2723 -0.3804 0.3918 61ARG HE15420 8.024 6.046 4.587 -1.3809 -2.2732 -0.1435 61ARG CZ15421 7.844 6.058 4.663 0.7401 -0.3584 -0.6089 61ARG NH115422 7.763 6.066 4.771 -0.0216 -0.3347 -0.4476 61ARG HH1115423 7.805 6.086 4.860 -0.4664 1.2988 -0.5820 61ARG HH1215424 7.664 6.054 4.771 -0.0713 -0.2840 1.7384 61ARG NH215425 7.796 6.034 4.543 0.3568 -0.0791 0.1236 61ARG HH2115426 7.862 5.989 4.484 1.8502 1.4871 0.5030 61ARG HH2215427 7.700 6.006 4.543 0.3960 -0.2437 0.9544 61ARG C15428 8.171 6.360 5.139 -0.5191 0.8441 -0.3656 61ARG O15429 8.292 6.366 5.136 -0.0481 -0.4809 -0.0021 62ARG N15430 8.097 6.399 5.246 -1.0581 -0.2925 -0.0364 62ARG HN15431 8.001 6.372 5.254 -1.3432 0.9473 0.9889 62ARG CA15432 8.159 6.474 5.353 0.4149 -0.8615 -0.1705 62ARG HA15433 8.264 6.452 5.347 0.7640 0.7205 -0.3027 62ARG CB15434 8.133 6.626 5.341 -0.0493 -0.0415 0.2301 62ARG HB115435 8.162 6.685 5.431 0.5047 0.7950 -0.4776 62ARG HB215436 8.024 6.634 5.322 -0.2205 -1.1578 0.6825 62ARG CG15437 8.205 6.700 5.227 0.9617 -0.1305 -0.2090 62ARG HG115438 8.171 6.805 5.228 0.0921 -0.4116 0.3221 62ARG HG215439 8.153 6.664 5.135 -1.7099 3.5089 -0.3347 62ARG CD15440 8.354 6.692 5.223 -0.2868 -0.0676 0.2574 62ARG HD115441 8.398 6.594 5.252 -1.1473 -0.2259 1.0541 62ARG HD215442 8.398 6.772 5.286 0.2770 -0.0730 -0.1235 62ARG NE15443 8.389 6.730 5.087 -0.5018 -0.2394 0.6210 62ARG HE15444 8.402 6.825 5.057 -0.6482 -0.6697 -0.8588 62ARG CZ15445 8.461 6.659 5.010 0.1214 0.1101 0.2025 62ARG NH115446 8.461 6.529 5.004 -0.4987 0.3883 0.0190 62ARG HH1115447 8.518 6.478 4.940 -0.6101 -1.5214 1.3919 62ARG HH1215448 8.393 6.487 5.064 -2.9098 -2.1378 -4.0307 62ARG NH215449 8.548 6.720 4.927 -0.2829 0.7405 0.3169 62ARG HH2115450 8.564 6.818 4.935 -0.5012 0.8480 -0.4588 62ARG HH2215451 8.624 6.666 4.889 -0.6125 -0.1032 0.8187 62ARG C15452 8.105 6.421 5.487 0.7249 -0.7165 0.2845 62ARG O15453 7.979 6.399 5.488 -0.0732 -0.4937 0.3840 63SER N15454 8.192 6.420 5.589 0.0651 -0.0268 0.1707 63SER HN15455 8.274 6.476 5.588 0.5205 -0.6874 -0.4016 63SER CA15456 8.165 6.331 5.709 0.8001 0.7405 0.1919 63SER HA15457 8.077 6.276 5.678 2.5057 -0.6130 -2.5514 63SER CB15458 8.277 6.233 5.743 0.0505 -0.4120 0.1228 63SER HB115459 8.255 6.166 5.829 0.7161 -1.4938 -0.5313 63SER HB215460 8.368 6.292 5.766 -0.5733 0.2444 0.9794 63SER OG15461 8.295 6.154 5.625 -0.0158 -0.0336 -0.2161 63SER HG115462 8.346 6.212 5.567 0.2809 0.6603 0.7180 63SER C15463 8.124 6.410 5.841 -0.8752 -0.1361 -0.1684 63SER O15464 8.094 6.357 5.946 0.4547 0.2294 0.4038 64ALA N15465 8.119 6.545 5.827 0.1593 0.7860 0.1457 64ALA HN15466 8.148 6.582 5.739 -0.4695 0.7296 -0.0968 64ALA CA15467 8.099 6.645 5.931 -0.0602 -0.4888 -0.1676 64ALA HA15468 8.169 6.617 6.008 -0.3564 1.7264 0.9956 64ALA CB15469 8.129 6.790 5.878 0.7395 0.2988 0.3142 64ALA HB115470 8.064 6.802 5.789 -1.0487 -0.5517 1.4441 64ALA HB215471 8.236 6.790 5.846 -0.2959 -0.1049 -3.6786 64ALA HB315472 8.101 6.866 5.954 -1.2072 1.1871 -1.2127 64ALA C15473 7.963 6.647 6.000 0.7263 -0.4645 -0.7620 64ALA O15474 7.946 6.666 6.119 0.4033 0.3475 0.1547 65ASP N15475 7.857 6.623 5.917 -0.4638 -0.5870 0.0118 65ASP HN15476 7.881 6.616 5.821 1.8327 1.2270 0.3573 65ASP CA15477 7.720 6.630 5.968 0.3319 -0.1055 0.2303 65ASP HA15478 7.710 6.729 6.007 2.0896 -0.1113 0.7704 65ASP CB15479 7.625 6.615 5.842 -0.6742 0.0753 -0.9604 65ASP HB115480 7.524 6.633 5.884 -0.6161 -0.0523 -0.7623 65ASP HB215481 7.635 6.508 5.815 0.4675 -0.6850 2.0183 65ASP CG15482 7.631 6.722 5.731 0.1875 0.1960 0.3222 65ASP OD115483 7.616 6.842 5.756 0.5220 -0.2430 0.0675 65ASP OD215484 7.638 6.683 5.615 0.1130 0.3839 0.2538 65ASP C15485 7.691 6.526 6.073 0.1491 -0.0324 0.2507 65ASP O15486 7.619 6.559 6.170 0.3135 -0.3229 -0.1387 66ILE N15487 7.736 6.397 6.061 -0.2967 0.0452 -0.4993 66ILE HN15488 7.769 6.370 5.971 -2.7340 2.4660 -2.2922 66ILE CA15489 7.715 6.300 6.167 0.2678 0.0350 0.8055 66ILE HA15490 7.610 6.296 6.191 0.0036 -1.7614 -0.4254 66ILE CB15491 7.748 6.160 6.120 -0.1754 0.5407 0.1672 66ILE HB15492 7.717 6.092 6.202 1.5045 -0.0874 0.3188 66ILE CG215493 7.667 6.117 5.997 0.0805 -0.1857 0.0378 66ILE HG2115494 7.560 6.136 6.019 -0.8185 -2.7636 -1.6273 66ILE HG2215495 7.670 6.007 5.981 -1.6742 -0.0625 -1.3420 66ILE HG2315496 7.708 6.160 5.903 1.6055 -0.4016 0.5658 66ILE CG115497 7.901 6.122 6.099 -0.5085 -0.1430 0.3370 66ILE HG1115498 7.961 6.139 6.191 -2.4414 0.5243 1.5595 66ILE HG1215499 7.934 6.197 6.025 0.2629 0.5263 1.3375 66ILE CD15500 7.935 5.981 6.042 -0.2981 0.3835 -0.3798 66ILE HD115501 7.893 5.966 5.940 0.8469 -0.1130 -0.8120 66ILE HD215502 7.894 5.903 6.110 1.9653 -0.1939 0.4302 66ILE HD315503 8.044 5.955 6.040 -0.0478 0.9605 2.4025 66ILE C15504 7.788 6.330 6.298 0.2668 -0.2961 -0.4039 66ILE O15505 7.730 6.315 6.403 0.7722 -0.1474 -0.0925 67PHE N15506 7.909 6.388 6.302 0.4694 -0.0589 -0.3576 67PHE HN15507 7.961 6.396 6.217 -1.4090 0.8345 -1.4950 67PHE CA15508 7.989 6.429 6.417 -0.7148 0.0909 -0.8153 67PHE HA15509 7.981 6.346 6.486 -3.3386 0.1115 -0.9947 67PHE CB15510 8.132 6.467 6.381 -0.5160 0.4092 0.0117 67PHE HB115511 8.200 6.493 6.465 1.6570 0.4340 -1.6721 67PHE HB215512 8.133 6.555 6.313 -0.8991 0.4240 0.0207 67PHE CG15513 8.215 6.355 6.325 0.4617 -0.4041 -0.3017 67PHE CD115514 8.235 6.238 6.385 -0.3314 -0.4984 -0.7760 67PHE HD115515 8.198 6.230 6.486 -0.2008 0.4682 -0.6436 67PHE CE115516 8.313 6.138 6.326 -0.3095 0.5332 0.0993 67PHE HE115517 8.345 6.052 6.382 0.2650 0.4583 -0.3298 67PHE CZ15518 8.369 6.156 6.197 -0.0968 -0.0990 -1.0400 67PHE HZ15519 8.437 6.080 6.162 1.5369 0.9732 -0.3155 67PHE CD215520 8.264 6.370 6.192 -0.4485 -0.0744 -0.1853 67PHE HD215521 8.240 6.456 6.132 -0.4223 -1.0770 -1.7020 67PHE CE215522 8.336 6.268 6.129 -0.0177 0.6561 -0.3786 67PHE HE215523 8.359 6.272 6.023 -1.8860 1.9582 -0.7754 67PHE C15524 7.939 6.559 6.489 -0.2364 0.2209 -0.0015 67PHE O15525 7.942 6.572 6.613 0.5262 -0.2921 -0.3225 68ILE N15526 7.894 6.658 6.407 0.1489 0.1691 1.2996 68ILE HN15527 7.899 6.649 6.308 0.4142 -2.9634 1.4748 68ILE CA15528 7.828 6.775 6.466 -0.4086 -0.1754 -0.2523 68ILE HA15529 7.890 6.814 6.545 0.5104 -1.2147 -0.4367 68ILE CB15530 7.818 6.901 6.371 0.8473 -0.3913 -0.7657 68ILE HB15531 7.777 6.877 6.270 0.8404 2.9206 -1.6959 68ILE CG215532 7.716 7.013 6.426 -0.2408 0.8792 -0.1678 68ILE HG2115533 7.744 7.038 6.531 1.3831 0.7535 -0.5483 68ILE HG2215534 7.608 6.986 6.422 -0.4609 1.4449 1.2520 68ILE HG2315535 7.726 7.099 6.356 2.1563 0.6600 -0.1527 68ILE CG115536 7.960 6.954 6.353 0.6791 -0.1075 0.6901 68ILE HG1115537 8.037 6.873 6.354 0.6252 -0.1797 -0.2931 68ILE HG1215538 7.986 7.020 6.439 1.1602 -1.2006 1.4107 68ILE CD15539 7.986 7.033 6.216 -0.0239 -0.1001 -0.1261 68ILE HD115540 8.090 7.070 6.205 0.4795 -0.6519 2.2176 68ILE HD215541 7.927 7.127 6.220 1.8489 1.1123 2.3125 68ILE HD315542 7.978 6.967 6.128 1.9158 0.8616 -1.0913 68ILE C15543 7.694 6.750 6.522 -0.2716 -0.2612 -0.2297 68ILE O15544 7.665 6.798 6.628 0.7651 0.4535 -0.3045 69ALA N15545 7.607 6.670 6.458 0.4115 0.5376 0.1327 69ALA HN15546 7.633 6.631 6.370 -1.3942 1.1409 -0.7157 69ALA CA15547 7.480 6.624 6.509 -0.2521 0.1189 -0.7792 69ALA HA15548 7.430 6.717 6.534 -0.7545 0.0475 -1.4925 69ALA CB15549 7.395 6.547 6.412 -0.3562 0.0277 -0.1856 69ALA HB115550 7.373 6.610 6.323 0.0013 -1.4766 -1.3884 69ALA HB215551 7.307 6.509 6.468 -1.5345 1.1621 -1.2243 69ALA HB315552 7.454 6.458 6.380 -0.5154 -1.0761 2.3617 69ALA C15553 7.501 6.545 6.635 -0.3833 -0.2479 -0.2889 69ALA O15554 7.424 6.554 6.733 -0.1065 0.0965 -0.4293 70SER N15555 7.610 6.463 6.641 0.7936 0.1924 -0.1352 70SER HN15556 7.644 6.429 6.554 2.2889 -0.7015 0.7520 70SER CA15557 7.647 6.393 6.766 0.4303 0.4869 -0.5080 70SER HA15558 7.562 6.336 6.800 0.2671 0.2764 -1.2496 70SER CB15559 7.761 6.294 6.750 0.3119 0.0906 0.8731 70SER HB115560 7.787 6.243 6.845 1.8233 1.9834 1.5355 70SER HB215561 7.849 6.345 6.705 -0.5549 -0.4894 -1.6194 70SER OG15562 7.718 6.193 6.657 0.7952 -0.2557 -0.1201 70SER HG115563 7.723 6.235 6.571 -0.8529 2.7665 1.1109 70SER C15564 7.683 6.484 6.884 -0.3772 0.3640 0.3042 70SER O15565 7.648 6.463 6.999 -0.4625 0.1696 0.3414 71LEU N15566 7.756 6.590 6.856 -0.9547 -0.0215 -0.2316 71LEU HN15567 7.780 6.601 6.760 -2.8306 -2.5079 -1.0715 71LEU CA15568 7.795 6.689 6.955 -0.5457 0.4355 0.6414 71LEU HA15569 7.846 6.635 7.032 0.2371 1.1973 0.6759 71LEU CB15570 7.895 6.793 6.887 -0.3119 0.2189 0.2955 71LEU HB115571 7.887 6.890 6.942 0.9444 1.7512 -2.0867 71LEU HB215572 7.853 6.807 6.785 0.1131 -1.9556 -0.2160 71LEU CG15573 8.047 6.752 6.876 -0.0301 -0.6656 0.1049 71LEU HG15574 8.053 6.645 6.849 0.6720 -0.3973 -0.8842 71LEU CD115575 8.116 6.829 6.766 0.7271 0.3307 -0.2945 71LEU HD1115576 8.212 6.779 6.738 -0.2665 -1.9336 0.0770 71LEU HD1215577 8.137 6.933 6.799 3.2719 0.7023 -2.6732 71LEU HD1315578 8.040 6.838 6.685 -0.0435 -1.5949 0.1625 71LEU CD215579 8.116 6.766 7.015 0.0244 -0.1864 -0.0412 71LEU HD2115580 8.104 6.873 7.043 -2.7892 -0.5681 0.4857 71LEU HD2215581 8.224 6.742 7.016 0.7409 2.6801 -0.6831 71LEU HD2315582 8.076 6.697 7.093 -0.1174 1.2451 1.2050 71LEU C15583 7.670 6.766 7.006 0.0019 -0.3932 -0.2075 71LEU O15584 7.667 6.792 7.125 0.6403 -0.1818 0.2026 72ALA N15585 7.573 6.802 6.916 -0.0225 0.4726 0.3486 72ALA HN15586 7.589 6.794 6.818 0.1458 1.1288 0.3203 72ALA CA15587 7.440 6.851 6.942 -0.4070 -0.4056 -0.5964 72ALA HA15588 7.450 6.937 7.007 -0.0167 -1.9467 1.5029 72ALA CB15589 7.366 6.891 6.809 0.0562 0.1592 0.3403 72ALA HB115590 7.365 6.799 6.746 -0.8649 0.3131 0.1231 72ALA HB215591 7.425 6.968 6.755 -0.5813 0.7492 0.4666 72ALA HB315592 7.264 6.928 6.833 1.0571 2.1015 1.8461 72ALA C15593 7.356 6.745 7.021 -0.2698 0.2455 0.0586 72ALA O15594 7.293 6.790 7.122 0.4866 0.6058 -0.4234 73VAL N15595 7.354 6.617 6.987 -0.5361 -0.0711 -0.0763 73VAL HN15596 7.412 6.592 6.910 -0.5017 0.5638 -0.2549 73VAL CA15597 7.301 6.509 7.072 -0.0663 0.8818 -0.1278 73VAL HA15598 7.197 6.525 7.093 -0.4687 -0.1828 -1.2061 73VAL CB15599 7.311 6.369 7.005 0.4400 -0.2602 -0.1216 73VAL HB15600 7.410 6.369 6.954 0.7849 1.0569 0.5008 73VAL CG115601 7.302 6.249 7.109 -0.3966 0.6793 0.6564 73VAL HG1115602 7.393 6.241 7.173 -0.1548 -0.5896 0.1819 73VAL HG1215603 7.296 6.148 7.063 0.7440 0.1278 1.6645 73VAL HG1315604 7.209 6.264 7.168 -1.4806 1.1326 -1.0895 73VAL CG215605 7.208 6.371 6.893 0.3282 -0.5338 0.1048 73VAL HG2115606 7.225 6.280 6.832 -0.4448 -1.1431 0.7806 73VAL HG2215607 7.201 6.462 6.829 0.2806 0.0890 0.9710 73VAL HG2315608 7.103 6.360 6.928 0.1688 -1.3307 -0.5987 73VAL C15609 7.370 6.495 7.210 -0.2315 -0.2064 -0.9819 73VAL O15610 7.299 6.490 7.311 -0.3989 0.2223 -0.2880 74ALA N15611 7.501 6.508 7.221 -0.3449 0.8242 -0.0112 74ALA HN15612 7.565 6.496 7.146 0.3884 1.8408 0.4271 74ALA CA15613 7.577 6.517 7.345 0.4981 0.1898 -0.7747 74ALA HA15614 7.559 6.431 7.409 -0.2377 1.6373 1.0336 74ALA CB15615 7.728 6.515 7.303 -0.4662 -0.1856 0.3865 74ALA HB115616 7.749 6.602 7.237 0.8560 -0.1950 0.7475 74ALA HB215617 7.740 6.418 7.250 -3.6244 -0.1680 -0.5478 74ALA HB315618 7.793 6.521 7.393 -1.2944 0.5218 0.9539 74ALA C15619 7.539 6.644 7.428 -0.5202 0.4246 0.2009 74ALA O15620 7.518 6.626 7.547 0.2032 0.4047 -0.2985 75ASP N15621 7.517 6.760 7.367 -0.0770 0.6853 -0.1107 75ASP HN15622 7.553 6.771 7.275 2.2958 -0.0156 0.6477 75ASP CA15623 7.456 6.876 7.433 -0.3091 0.8521 0.4308 75ASP HA15624 7.511 6.900 7.523 1.9542 1.7160 -1.0919 75ASP CB15625 7.464 6.986 7.336 -0.5698 -0.4528 -0.1832 75ASP HB115626 7.395 7.071 7.358 -0.3557 -0.5620 0.9990 75ASP HB215627 7.458 6.955 7.230 1.0520 -0.6202 -0.2533 75ASP CG15628 7.601 7.046 7.345 -0.6039 0.2045 -0.3928 75ASP OD115629 7.696 6.987 7.400 -0.4305 -0.2742 0.3383 75ASP OD215630 7.609 7.168 7.305 0.7293 0.2454 0.1839 75ASP C15631 7.310 6.850 7.480 0.3839 0.3551 0.5495 75ASP O15632 7.265 6.901 7.583 0.5255 0.9225 -0.0685 76LEU N15633 7.229 6.776 7.402 -0.2607 0.3250 0.7504 76LEU HN15634 7.248 6.746 7.308 -2.7012 -0.1361 0.3333 76LEU CA15635 7.095 6.735 7.434 0.0311 -0.0564 -0.3293 76LEU HA15636 7.050 6.831 7.457 -0.2894 -0.6710 1.8324 76LEU CB15637 7.017 6.676 7.313 -0.1985 -1.4221 -0.5241 76LEU HB115638 7.057 6.581 7.274 -0.3293 -1.7338 0.0911 76LEU HB215639 7.040 6.742 7.226 0.8109 0.8811 1.3693 76LEU CG15640 6.868 6.653 7.327 -0.0788 -0.2822 -0.4632 76LEU HG15641 6.854 6.588 7.416 1.8304 -1.1847 -0.7733 76LEU CD115642 6.796 6.785 7.344 0.6426 -0.0129 -0.8841 76LEU HD1115643 6.696 6.764 7.387 1.3094 -0.4253 0.5282 76LEU HD1215644 6.783 6.847 7.253 1.8626 0.1593 -0.9604 76LEU HD1315645 6.849 6.842 7.422 2.3930 -0.7301 -1.4932 76LEU CD215646 6.814 6.575 7.202 -0.7453 0.6824 0.4350 76LEU HD2115647 6.705 6.578 7.182 -0.3979 0.3044 -1.7270 76LEU HD2215648 6.834 6.466 7.213 -1.6032 0.4136 -0.5585 76LEU HD2315649 6.880 6.602 7.116 -0.6180 0.7120 0.5407 76LEU C15650 7.080 6.652 7.555 0.3622 -0.3194 -0.2033 76LEU O15651 6.986 6.654 7.631 0.1057 0.1185 -0.4168 77THR N15652 7.183 6.565 7.578 0.4235 -0.2394 0.0936 77THR HN15653 7.256 6.569 7.510 -1.6340 1.3281 -2.1828 77THR CA15654 7.209 6.479 7.698 -0.5605 0.1985 -0.6571 77THR HA15655 7.122 6.419 7.719 -0.5436 -0.1646 -1.5845 77THR CB15656 7.325 6.385 7.662 0.9746 -0.1893 -0.2223 77THR HB15657 7.422 6.440 7.666 0.2882 1.1578 -1.2584 77THR OG115658 7.309 6.329 7.531 0.5871 0.1424 0.2589 77THR HG115659 7.293 6.400 7.468 1.2278 0.4924 0.4782 77THR CG215660 7.340 6.270 7.757 1.0538 0.3567 -0.2342 77THR HG2115661 7.260 6.195 7.733 1.8670 -0.3855 -0.6901 77THR HG2215662 7.351 6.304 7.862 -1.9140 -2.7177 1.2659 77THR HG2315663 7.427 6.206 7.731 1.0517 1.0695 -2.2004 77THR C15664 7.235 6.560 7.822 0.3335 0.1495 0.1214 77THR O15665 7.181 6.531 7.928 0.0180 0.6011 -0.7604 78PHE N15666 7.316 6.664 7.800 -0.4498 -0.0763 -0.3020 78PHE HN15667 7.364 6.671 7.713 0.6369 -0.2721 0.2575 78PHE CA15668 7.334 6.766 7.907 -0.1134 -0.6787 0.2456 78PHE HA15669 7.373 6.715 7.993 0.6103 -0.0199 0.3206 78PHE CB15670 7.448 6.867 7.858 0.3441 -0.1042 -1.3170 78PHE HB115671 7.436 6.894 7.751 -2.4228 -1.4561 -1.4341 78PHE HB215672 7.540 6.805 7.855 -0.3966 -1.4298 0.9409 78PHE CG15673 7.466 6.987 7.944 0.3663 0.3532 0.4593 78PHE CD115674 7.493 6.970 8.082 0.2391 -0.2484 0.2573 78PHE HD115675 7.490 6.871 8.125 0.2299 0.7554 2.7443 78PHE CE115676 7.526 7.083 8.166 0.4102 -0.4437 0.1132 78PHE HE115677 7.522 7.068 8.273 -1.3142 -1.3746 -0.0500 78PHE CZ15678 7.523 7.212 8.111 -0.6396 0.1204 -0.4458 78PHE HZ15679 7.529 7.297 8.177 -1.0331 1.3847 -2.0076 78PHE CD215680 7.466 7.121 7.895 0.0039 0.3201 -0.4072 78PHE HD215681 7.459 7.133 7.788 0.5251 -0.0238 -0.4860 78PHE CE215682 7.488 7.233 7.976 -0.6617 0.9206 -0.4684 78PHE HE215683 7.512 7.331 7.936 1.1481 0.8402 0.3432 78PHE C15684 7.206 6.839 7.954 0.2745 -0.7673 0.3355 78PHE O15685 7.188 6.842 8.075 0.6613 -0.3901 -0.2208 79VAL N15686 7.128 6.890 7.861 -0.6106 0.1470 -0.4404 79VAL HN15687 7.158 6.891 7.766 -0.2106 1.0098 -0.3204 79VAL CA15688 6.999 6.960 7.892 -0.0747 0.4343 -0.1949 79VAL HA15689 7.021 7.031 7.970 -0.1232 0.2978 -0.0581 79VAL CB15690 6.950 7.059 7.784 -1.2041 0.3518 -0.3809 79VAL HB15691 6.873 7.118 7.838 -1.5614 -0.1154 -0.3784 79VAL CG115692 7.069 7.153 7.748 0.2709 -0.2393 0.3525 79VAL HG1115693 7.034 7.225 7.670 -0.1003 -0.8900 -0.0894 79VAL HG1215694 7.162 7.109 7.706 -0.1719 -1.1530 0.3148 79VAL HG1315695 7.087 7.207 7.844 1.2212 -0.6140 0.3913 79VAL CG215696 6.891 6.986 7.662 0.5155 0.3598 -1.0930 79VAL HG2115697 6.825 7.055 7.604 -1.3755 0.4679 1.0086 79VAL HG2215698 6.822 6.909 7.703 0.6207 0.0968 -1.4120 79VAL HG2315699 6.967 6.935 7.600 1.0229 -0.3950 0.1065 79VAL C15700 6.895 6.872 7.957 -0.5300 0.4977 0.0880 79VAL O15701 6.817 6.918 8.046 0.2841 0.4134 0.1264 80VAL N15702 6.894 6.736 7.936 0.2537 0.1258 0.4654 80VAL HN15703 6.949 6.694 7.864 1.4206 0.6485 1.0241 80VAL CA15704 6.813 6.647 8.016 -0.0947 0.4806 -0.4585 80VAL HA15705 6.710 6.678 8.018 -0.9197 -1.9185 -1.3910 80VAL CB15706 6.806 6.510 7.956 -0.4064 0.2235 0.2229 80VAL HB15707 6.906 6.473 7.925 -0.3922 -2.6236 3.1122 80VAL CG115708 6.745 6.408 8.049 -0.2139 -0.7526 0.0976 80VAL HG1115709 6.703 6.317 8.000 -0.6053 0.4556 -1.9343 80VAL HG1215710 6.666 6.448 8.115 0.2632 0.6537 -0.1479 80VAL HG1315711 6.818 6.377 8.126 0.4740 2.0281 0.6503 80VAL CG215712 6.730 6.506 7.818 0.9416 -0.3578 0.5411 80VAL HG2115713 6.628 6.551 7.826 0.3785 -1.2370 -1.1354 80VAL HG2215714 6.703 6.404 7.783 1.4633 0.3253 -2.0322 80VAL HG2315715 6.783 6.567 7.742 1.0594 -1.0131 0.0903 80VAL C15716 6.847 6.640 8.161 0.5285 0.3902 -0.4134 80VAL O15717 6.748 6.625 8.241 -0.0813 -0.2163 -0.4767 81THR N15718 6.973 6.672 8.208 -0.2951 -0.1453 0.0515 81THR HN15719 7.044 6.680 8.139 -0.9580 0.0207 -0.6235 81THR CA15720 6.999 6.691 8.349 0.0289 0.2935 0.3867 81THR HA15721 6.949 6.607 8.394 0.5873 -1.0186 -1.3210 81THR CB15722 7.143 6.691 8.395 -0.2020 -0.0483 0.2144 81THR HB15723 7.149 6.698 8.505 0.0360 2.3252 0.1017 81THR OG115724 7.214 6.795 8.330 0.4523 0.1336 -0.5720 81THR HG115725 7.185 6.814 8.240 0.1511 1.9965 -0.1215 81THR CG215726 7.206 6.549 8.354 0.9079 -0.7271 -0.2314 81THR HG2115727 7.151 6.473 8.414 0.8398 0.0010 0.6462 81THR HG2215728 7.308 6.556 8.396 0.1941 0.0019 1.4804 81THR HG2315729 7.226 6.534 8.246 2.0352 0.3584 -0.1910 81THR C15730 6.943 6.817 8.415 0.8322 0.2248 0.5948 81THR O15731 6.911 6.825 8.537 -0.0537 -0.7628 0.2746 82LEU N15732 6.913 6.921 8.328 -0.2073 -0.0990 -0.2933 82LEU HN15733 6.924 6.916 8.229 0.4525 -0.3542 -0.2077 82LEU CA15734 6.879 7.053 8.384 -0.2572 -0.8598 0.0474 82LEU HA15735 6.964 7.074 8.446 -1.7314 -0.3599 1.9910 82LEU CB15736 6.883 7.168 8.279 0.1205 -0.3188 -0.0335 82LEU HB115737 6.838 7.264 8.312 -1.9710 -0.9272 -1.0012 82LEU HB215738 6.811 7.142 8.199 -2.0719 -0.0488 1.7616 82LEU CG15739 7.017 7.212 8.220 -0.3448 0.4619 -0.2531 82LEU HG15740 7.038 7.134 8.144 -0.4331 -0.7444 0.9206 82LEU CD115741 6.997 7.345 8.147 0.1337 -0.4952 -0.0408 82LEU HD1115742 6.927 7.333 8.062 -1.1490 -0.4013 0.9774 82LEU HD1215743 7.096 7.361 8.098 0.3901 -0.4134 0.4961 82LEU HD1315744 6.981 7.432 8.214 -0.6389 -1.1495 0.6409 82LEU CD215745 7.132 7.221 8.326 -0.9164 0.2240 0.2567 82LEU HD2115746 7.218 7.264 8.270 -0.7754 -1.1759 -0.6762 82LEU HD2215747 7.167 7.126 8.372 0.5047 2.1039 3.2938 82LEU HD2315748 7.116 7.294 8.408 1.4790 0.2978 0.7290 82LEU C15749 6.761 7.067 8.483 0.3390 0.0296 0.0710 82LEU O15750 6.773 7.140 8.580 -0.5141 -0.2099 0.5978 83PRO N15751 6.645 7.004 8.469 -0.7887 -0.2474 0.3988 83PRO CD15752 6.599 6.948 8.340 0.3219 -0.6671 0.4659 83PRO HD115753 6.619 6.839 8.344 -2.2350 -1.2803 -1.3021 83PRO HD215754 6.650 6.998 8.255 1.7506 -0.7685 1.2300 83PRO CA15755 6.536 7.017 8.561 -0.3002 0.4192 -0.3041 83PRO HA15756 6.528 7.123 8.580 -0.0067 0.2799 0.6438 83PRO CB15757 6.414 6.943 8.501 -0.1939 0.8648 0.5416 83PRO HB115758 6.315 6.990 8.523 -2.0550 -2.5271 0.1629 83PRO HB215759 6.415 6.837 8.534 -0.8618 0.2882 -1.1500 83PRO CG15760 6.446 6.967 8.350 -0.4501 -0.4675 0.1040 83PRO HG115761 6.383 6.901 8.287 0.1837 -0.3540 -0.6674 83PRO HG215762 6.420 7.071 8.323 1.6103 -0.0543 -0.4805 83PRO C15763 6.573 6.954 8.701 0.0461 -0.0118 0.4701 83PRO O15764 6.539 7.008 8.805 -0.3973 0.0499 0.6563 84LEU N15765 6.641 6.841 8.698 0.3106 0.4705 0.2251 84LEU HN15766 6.646 6.790 8.613 -1.0528 1.1036 -0.2574 84LEU CA15767 6.694 6.771 8.818 0.6241 0.3382 -0.5919 84LEU HA15768 6.621 6.750 8.895 0.1144 -2.7499 -1.7951 84LEU CB15769 6.773 6.647 8.775 0.4011 -1.1161 -0.1709 84LEU HB115770 6.839 6.616 8.859 0.0990 -2.3531 -0.3668 84LEU HB215771 6.841 6.674 8.692 1.5929 -0.0966 1.0834 84LEU CG15772 6.691 6.525 8.727 0.0203 0.3477 0.2230 84LEU HG15773 6.614 6.561 8.655 0.2390 2.2805 0.8955 84LEU CD115774 6.782 6.421 8.659 0.4130 0.5007 0.3307 84LEU HD1115775 6.856 6.380 8.731 -0.3194 0.3137 0.9761 84LEU HD1215776 6.834 6.474 8.575 0.4305 1.9727 1.2405 84LEU HD1315777 6.728 6.338 8.608 1.8144 1.1122 -2.3917 84LEU CD215778 6.603 6.446 8.827 -0.0286 0.1229 -0.0924 84LEU HD2115779 6.538 6.520 8.878 2.2248 0.2160 2.9510 84LEU HD2215780 6.671 6.398 8.901 1.4343 0.0604 -1.4230 84LEU HD2315781 6.550 6.367 8.770 2.0456 -1.1843 -0.2898 84LEU C15782 6.798 6.874 8.887 -0.0494 -0.0997 0.2731 84LEU O15783 6.782 6.899 9.010 0.5523 -0.2271 0.8634 85TRP N15784 6.889 6.936 8.809 -0.2661 0.1907 0.2783 85TRP HN15785 6.907 6.901 8.717 1.4808 1.1659 0.2123 85TRP CA15786 6.988 7.031 8.849 -0.2282 0.7113 0.2652 85TRP HA15787 7.042 6.995 8.935 -0.8563 -2.4527 -0.5525 85TRP CB15788 7.089 7.058 8.725 0.2250 0.1594 -0.8631 85TRP HB115789 7.025 7.098 8.643 -1.3129 0.8913 0.6150 85TRP HB215790 7.129 6.958 8.700 -1.7193 -0.7094 -0.7114 85TRP CG15791 7.197 7.153 8.749 -0.3892 -0.4352 -0.3641 85TRP CD115792 7.196 7.280 8.715 -0.2421 -0.6957 -0.4213 85TRP HD115793 7.124 7.329 8.652 -0.4586 0.9468 1.0297 85TRP NE115794 7.311 7.344 8.772 0.2008 0.5933 0.0166 85TRP HE115795 7.335 7.439 8.772 -0.6188 0.8900 -3.0053 85TRP CE215796 7.375 7.260 8.854 0.1806 -0.1062 0.1720 85TRP CD215797 7.308 7.136 8.845 -0.3088 -0.1785 0.1744 85TRP CE315798 7.361 7.025 8.924 0.4272 -0.4955 -0.2432 85TRP HE315799 7.302 6.935 8.916 -1.4553 0.3938 2.1922 85TRP CZ315800 7.482 7.039 8.988 0.0443 0.2149 0.5703 85TRP HZ315801 7.516 6.965 9.059 2.9321 0.5380 -0.3481 85TRP CZ215802 7.505 7.274 8.915 0.2563 0.1175 -1.1785 85TRP HZ215803 7.557 7.368 8.917 -0.4371 0.4928 0.3858 85TRP CH215804 7.553 7.162 8.989 0.5275 0.2528 -0.1250 85TRP HH215805 7.640 7.183 9.050 -0.6395 0.6612 1.4742 85TRP C15806 6.925 7.152 8.915 -0.2945 -0.1628 0.0373 85TRP O15807 6.969 7.201 9.016 -0.0373 0.1318 -0.3617 86ALA N15808 6.822 7.203 8.850 -0.3782 -0.7404 -0.0677 86ALA HN15809 6.796 7.179 8.757 0.0845 -1.0920 -0.1115 86ALA CA15810 6.747 7.316 8.895 -0.8522 0.1954 0.3138 86ALA HA15811 6.808 7.402 8.920 -3.5880 1.8896 1.6672 86ALA CB15812 6.657 7.356 8.781 0.0089 0.8348 -0.6908 86ALA HB115813 6.714 7.361 8.686 -1.4762 0.8447 -1.6131 86ALA HB215814 6.609 7.455 8.799 0.4947 0.6827 1.7911 86ALA HB315815 6.579 7.279 8.762 0.5395 0.5127 -1.6542 86ALA C15816 6.677 7.285 9.030 -0.0107 1.0577 0.2402 86ALA O15817 6.694 7.358 9.126 0.4080 0.9595 0.3110 87THR N15818 6.609 7.174 9.049 0.0611 0.5342 -0.6389 87THR HN15819 6.577 7.109 8.980 -0.4591 0.1110 -0.0071 87THR CA15820 6.557 7.129 9.183 0.6087 -0.2803 -0.2241 87THR HA15821 6.485 7.207 9.207 0.0237 -0.8938 0.0357 87THR CB15822 6.483 6.992 9.170 -0.1020 0.0452 0.0101 87THR HB15823 6.551 6.905 9.167 0.3828 0.4114 0.1682 87THR OG115824 6.403 6.989 9.053 -0.1856 -0.2662 -0.3219 87THR HG115825 6.445 6.960 8.972 -2.2226 -1.0412 -1.1600 87THR CG215826 6.384 6.960 9.292 -0.2082 -0.0425 0.1319 87THR HG2115827 6.299 7.032 9.292 0.9506 1.4080 -1.1770 87THR HG2215828 6.445 6.973 9.384 -0.1044 -1.3692 0.2644 87THR HG2315829 6.349 6.855 9.283 0.6753 -0.2778 -0.9152 87THR C15830 6.653 7.115 9.292 0.3222 0.1309 -0.5088 87THR O15831 6.630 7.154 9.407 -0.3856 -0.2564 0.0310 88TYR N15832 6.771 7.069 9.251 0.3338 0.3001 0.1688 88TYR HN15833 6.784 7.036 9.158 1.5901 1.1248 0.0371 88TYR CA15834 6.891 7.063 9.340 -0.0825 -0.7186 -0.2065 88TYR HA15835 6.858 7.022 9.435 0.7462 -0.2088 0.3194 88TYR CB15836 6.990 6.970 9.270 -0.3838 -0.6140 -0.4431 88TYR HB115837 6.997 6.992 9.161 1.9394 -1.0342 -0.4357 88TYR HB215838 6.941 6.871 9.286 1.0820 -0.8419 3.8396 88TYR CG15839 7.130 6.958 9.325 -0.1803 0.3749 -0.0361 88TYR CD115840 7.150 6.896 9.450 -0.2960 0.0462 -0.6106 88TYR HD115841 7.069 6.857 9.510 1.1713 -0.7582 0.9344 88TYR CE115842 7.282 6.883 9.507 -0.0806 -0.0818 1.0440 88TYR HE115843 7.292 6.827 9.599 -4.6150 -0.6601 1.4103 88TYR CZ15844 7.385 6.937 9.433 -0.0566 0.4681 -0.9004 88TYR OH15845 7.509 6.900 9.473 -0.2365 -0.8784 -0.5413 88TYR HH15846 7.551 6.887 9.388 -0.1292 -0.9875 -0.4724 88TYR CD215847 7.237 7.027 9.267 -0.4889 -0.2898 0.9690 88TYR HD215848 7.225 7.089 9.179 1.3186 1.0232 1.5977 88TYR CE215849 7.365 7.007 9.320 -0.4529 -0.5501 -0.4076 88TYR HE215850 7.447 7.055 9.270 -0.6016 1.2174 0.9654 88TYR C15851 6.941 7.197 9.389 -0.6272 -0.4145 -0.4001 88TYR O15852 6.960 7.216 9.508 -0.3170 -0.8482 0.3286 89THR N15853 6.952 7.293 9.291 -0.2828 0.8016 0.1714 89THR HN15854 6.932 7.277 9.195 0.3872 0.7645 0.0355 89THR CA15855 6.972 7.435 9.316 0.5899 -0.0037 -0.0314 89THR HA15856 7.063 7.435 9.374 -0.6783 0.5229 2.0152 89THR CB15857 6.988 7.525 9.191 0.4049 0.6390 0.0924 89THR HB15858 6.895 7.526 9.130 1.0113 0.7032 -0.8513 89THR OG115859 7.109 7.484 9.120 0.1937 -0.0473 0.4198 89THR HG115860 7.089 7.405 9.070 -0.0678 1.2425 -1.6325 89THR CG215861 7.006 7.672 9.231 -0.4209 -1.2158 0.1441 89THR HG2115862 6.910 7.715 9.269 1.4745 1.4979 2.2128 89THR HG2215863 7.022 7.730 9.137 -1.6011 -1.2708 -0.1188 89THR HG2315864 7.080 7.679 9.313 -1.3936 0.3726 0.9446 89THR C15865 6.865 7.493 9.413 0.0418 -0.4477 -0.2490 89THR O15866 6.908 7.559 9.510 0.1288 -0.5786 0.1932 90TYR N15867 6.734 7.469 9.379 -0.0295 0.5229 0.0339 90TYR HN15868 6.727 7.430 9.287 -0.3278 1.1284 -0.2062 90TYR CA15869 6.616 7.521 9.439 -0.5397 -0.7009 0.1584 90TYR HA15870 6.628 7.628 9.434 -0.8728 -0.7191 -1.4595 90TYR CB15871 6.489 7.480 9.352 -0.1579 0.6178 0.4987 90TYR HB115872 6.486 7.369 9.349 0.2387 0.5986 0.6707 90TYR HB215873 6.489 7.525 9.250 0.0183 1.1133 0.7117 90TYR CG15874 6.360 7.520 9.407 -0.5401 0.3157 0.8137 90TYR CD115875 6.295 7.424 9.483 0.5143 0.3016 -0.4711 90TYR HD115876 6.336 7.324 9.482 0.0588 0.1039 -2.0710 90TYR CE115877 6.166 7.442 9.539 -0.3310 0.8240 -0.0421 90TYR HE115878 6.118 7.361 9.591 1.8509 1.8929 4.0280 90TYR CZ15879 6.105 7.569 9.528 -0.2503 -0.9533 -0.1531 90TYR OH15880 5.972 7.603 9.571 -0.5699 -0.0142 -0.2163 90TYR HH15881 5.955 7.695 9.552 1.1662 0.5208 0.6430 90TYR CD215882 6.305 7.640 9.392 0.6800 -0.3253 0.0586 90TYR HD215883 6.355 7.719 9.338 -0.1308 0.4603 0.4106 90TYR CE215884 6.179 7.672 9.453 -0.4122 -0.1380 -0.4205 90TYR HE215885 6.134 7.766 9.423 0.0758 0.9391 1.9577 90TYR C15886 6.597 7.480 9.585 0.2776 -0.4180 -0.2192 90TYR O15887 6.546 7.556 9.667 0.1003 0.2937 0.2767 91ARG N15888 6.651 7.363 9.616 0.9310 0.0015 0.5172 91ARG HN15889 6.671 7.291 9.550 -0.9403 -1.2261 1.1907 91ARG CA15890 6.649 7.321 9.756 -0.5950 0.0059 0.9567 91ARG HA15891 6.567 7.370 9.806 1.1780 3.3395 0.8311 91ARG CB15892 6.631 7.168 9.759 0.9967 0.4596 0.4574 91ARG HB115893 6.683 7.102 9.831 1.5824 0.4461 0.0301 91ARG HB215894 6.683 7.126 9.670 2.7386 -0.1430 1.7080 91ARG CG15895 6.486 7.121 9.743 -0.1333 -0.0450 0.1771 91ARG HG115896 6.487 7.011 9.724 -2.2267 -0.3612 1.5906 91ARG HG215897 6.447 7.171 9.652 0.6564 -1.2417 -0.8580 91ARG CD15898 6.402 7.134 9.870 0.0297 -0.3560 1.1395 91ARG HD115899 6.383 7.236 9.910 -1.7774 -1.2248 2.6377 91ARG HD215900 6.435 7.072 9.956 -1.0785 -2.0616 0.3858 91ARG NE15901 6.267 7.079 9.831 -0.2002 0.4219 -0.7502 91ARG HE15902 6.185 7.136 9.824 -0.7783 -0.4116 -0.8547 91ARG CZ15903 6.229 6.951 9.824 -0.4977 -0.0240 -0.7439 91ARG NH115904 6.309 6.853 9.851 -0.2635 -0.0602 0.1056 91ARG HH1115905 6.407 6.871 9.859 0.2507 -1.9464 -1.1098 91ARG HH1215906 6.280 6.758 9.840 0.2120 -0.5981 2.7974 91ARG NH215907 6.105 6.918 9.811 -0.0764 0.3283 0.1997 91ARG HH2115908 6.086 6.820 9.805 -0.1778 0.3982 -0.8117 91ARG HH2215909 6.027 6.981 9.813 -2.1017 -2.0807 0.7867 91ARG C15910 6.777 7.357 9.821 0.3243 -0.8032 -0.4307 91ARG O15911 6.803 7.309 9.927 -0.4854 0.3811 -0.4295 92ASP N15912 6.867 7.443 9.762 1.0076 -0.7785 -0.2515 92ASP HN15913 6.856 7.495 9.678 0.2036 -0.0780 0.2751 92ASP CA15914 6.995 7.488 9.824 0.3578 -0.1286 0.5439 92ASP HA15915 7.043 7.555 9.754 -0.9298 1.9828 1.5664 92ASP CB15916 6.984 7.558 9.960 -0.3453 0.4014 0.0554 92ASP HB115917 7.081 7.587 10.003 -0.2940 0.9576 -0.4181 92ASP HB215918 6.932 7.492 10.032 -1.1299 2.3351 1.3488 92ASP CG15919 6.903 7.681 9.957 0.2533 -0.9574 0.1303 92ASP OD115920 6.913 7.762 9.858 0.2257 -0.3541 -0.2487 92ASP OD215921 6.846 7.710 10.069 -0.1944 0.7722 0.0205 92ASP C15922 7.105 7.386 9.826 -0.1421 -0.3305 -0.6739 92ASP O15923 7.173 7.374 9.929 0.8213 -0.2661 -0.3227 93TYR N15924 7.113 7.308 9.717 0.5529 -0.0450 0.4785 93TYR HN15925 7.053 7.322 9.639 0.9228 -1.1441 -0.0217 93TYR CA15926 7.223 7.218 9.693 0.0387 -0.1582 -0.0736 93TYR HA15927 7.207 7.183 9.592 0.9672 0.4567 -0.4513 93TYR CB15928 7.359 7.298 9.694 0.4290 0.1526 -0.1672 93TYR HB115929 7.450 7.236 9.685 1.7146 1.7507 1.0624 93TYR HB215930 7.377 7.341 9.795 1.4643 -0.8269 0.0783 93TYR CG15931 7.366 7.398 9.577 0.4154 0.2273 0.4982 93TYR CD115932 7.429 7.356 9.461 0.1497 0.8752 0.6536 93TYR HD115933 7.470 7.256 9.454 -1.1262 0.2670 1.4220 93TYR CE115934 7.448 7.437 9.344 -0.3216 -0.0715 -0.1773 93TYR HE115935 7.510 7.423 9.257 0.8172 2.0799 0.2221 93TYR CZ15936 7.386 7.560 9.353 0.2679 0.0229 0.1061 93TYR OH15937 7.400 7.652 9.252 -0.2196 0.1450 0.0014 93TYR HH15938 7.356 7.732 9.282 -0.9678 0.7550 -2.4475 93TYR CD215939 7.327 7.531 9.584 -0.6170 -0.7858 -0.0138 93TYR HD215940 7.271 7.557 9.673 1.6959 -1.2943 1.7004 93TYR CE215941 7.334 7.611 9.472 -0.1396 0.1102 0.1064 93TYR HE215942 7.288 7.709 9.470 -2.4625 -0.9284 -0.4412 93TYR C15943 7.215 7.090 9.776 0.2114 0.7241 -0.0963 93TYR O15944 7.314 7.028 9.815 0.4936 0.1024 1.0663 94ASP N15945 7.086 7.056 9.810 -0.4547 0.0506 -0.1934 94ASP HN15946 7.020 7.122 9.777 -0.2808 1.4738 2.0818 94ASP CA15947 7.038 6.938 9.872 -0.8802 -0.2051 -0.0270 94ASP HA15948 7.119 6.879 9.913 -0.8316 -0.5534 -0.6074 94ASP CB15949 6.942 6.983 9.986 -0.6519 -0.6302 0.1985 94ASP HB115950 6.859 7.041 9.939 -1.1112 -0.7087 0.9015 94ASP HB215951 7.003 7.051 10.049 0.5315 -0.5677 -0.9539 94ASP CG15952 6.884 6.878 10.069 0.5570 -0.2265 0.4293 94ASP OD115953 6.793 6.909 10.155 0.4144 -0.6139 0.8307 94ASP OD215954 6.931 6.767 10.064 0.5832 0.2984 0.4602 94ASP C15955 6.969 6.856 9.766 0.2556 -0.0651 -0.5641 94ASP O15956 6.905 6.907 9.674 -0.5520 0.2386 -0.1859 95TRP N15957 6.990 6.726 9.771 -0.3046 -0.0411 0.0532 95TRP HN15958 7.028 6.702 9.860 0.2086 -2.2093 -0.6979 95TRP CA15959 6.947 6.631 9.670 -0.5005 0.3560 0.6737 95TRP HA15960 6.934 6.688 9.579 2.1597 -1.1149 -0.7504 95TRP CB15961 7.064 6.527 9.642 -0.1642 0.1794 -0.7975 95TRP HB115962 7.068 6.469 9.736 -1.7353 -0.7505 -1.2612 95TRP HB215963 7.150 6.589 9.609 -1.3093 1.0554 -2.2582 95TRP CG15964 7.051 6.440 9.523 -0.4183 0.5052 0.1509 95TRP CD115965 7.023 6.309 9.532 0.1311 0.0656 0.0387 95TRP HD115966 6.998 6.261 9.625 -1.8300 -0.3253 -0.6431 95TRP NE115967 7.015 6.250 9.405 -0.5332 -0.1450 -0.1521 95TRP HE115968 7.023 6.155 9.385 -0.3931 0.1790 -1.7827 95TRP CE215969 7.032 6.343 9.314 0.3796 -0.1698 -0.4947 95TRP CD215970 7.057 6.468 9.382 0.2432 -0.1267 -0.0904 95TRP CE315971 7.081 6.582 9.305 0.1206 0.0708 -0.6534 95TRP HE315972 7.106 6.673 9.357 0.4930 -1.1914 1.4861 95TRP CZ315973 7.087 6.569 9.166 0.8301 0.5617 0.0373 95TRP HZ315974 7.115 6.657 9.109 1.2900 2.4984 3.0649 95TRP CZ215975 7.030 6.339 9.184 0.0858 -0.2659 -0.0903 95TRP HZ215976 7.010 6.241 9.144 2.3603 -1.1331 0.7438 95TRP CH215977 7.053 6.448 9.103 0.0534 -0.0959 -0.1939 95TRP HH215978 7.069 6.423 8.998 -4.3911 -0.7796 -0.8891 95TRP C15979 6.818 6.555 9.701 -0.2100 0.0105 0.0735 95TRP O15980 6.822 6.470 9.791 0.7236 0.2825 -0.1600 96PRO N15981 6.701 6.583 9.644 -0.5547 -0.2337 -0.0194 96PRO CD15982 6.672 6.711 9.570 0.4730 -0.8171 -0.5935 96PRO HD115983 6.748 6.737 9.493 1.3006 1.9715 1.0146 96PRO HD215984 6.663 6.794 9.643 2.9574 -1.8392 0.9991 96PRO CA15985 6.577 6.518 9.687 0.0116 -0.9173 0.0304 96PRO HA15986 6.579 6.522 9.795 0.9582 1.0769 -0.0125 96PRO CB15987 6.464 6.609 9.615 -0.2671 0.2624 -0.4756 96PRO HB115988 6.434 6.688 9.688 -2.5400 -0.1493 -0.8863 96PRO HB215989 6.376 6.554 9.578 -0.5209 -0.4837 1.1535 96PRO CG15990 6.534 6.692 9.506 -0.5423 0.4104 0.1128 96PRO HG115991 6.545 6.622 9.420 1.6961 -0.0582 0.7136 96PRO HG215992 6.484 6.789 9.489 -1.0188 0.2179 0.3758 96PRO C15993 6.564 6.370 9.641 0.2787 0.2499 -0.3410 96PRO O15994 6.503 6.291 9.711 -0.2929 0.4647 -0.1045 97PHE N15995 6.615 6.342 9.519 -0.3529 0.4808 0.7725 97PHE HN15996 6.663 6.413 9.467 0.4327 -0.4540 0.1981 97PHE CA15997 6.585 6.217 9.444 0.5700 -0.2408 0.4357 97PHE HA15998 6.478 6.208 9.456 0.7378 0.6021 3.0348 97PHE CB15999 6.625 6.221 9.291 0.2087 -0.8590 -0.1896 97PHE HB116000 6.570 6.144 9.233 0.2221 -1.1307 0.1549 97PHE HB216001 6.734 6.223 9.272 -0.1150 -0.8186 -2.2282 97PHE CG16002 6.575 6.358 9.241 -0.5062 0.3297 -0.1588 97PHE CD116003 6.438 6.378 9.226 -0.2820 0.0165 0.3975 97PHE HD116004 6.380 6.290 9.250 0.3271 -0.7780 -0.9178 97PHE CE116005 6.395 6.500 9.170 0.4079 0.2742 0.0130 97PHE HE116006 6.288 6.513 9.171 0.4758 0.9323 1.3895 97PHE CZ16007 6.488 6.593 9.133 0.1603 0.0808 0.1518 97PHE HZ16008 6.458 6.685 9.085 1.8558 -0.7449 -2.6871 97PHE CD216009 6.667 6.451 9.197 -0.7183 0.0933 0.0378 97PHE HD216010 6.770 6.417 9.199 -1.5237 -2.5030 1.4915 97PHE CE216011 6.629 6.578 9.148 -0.0686 0.0286 -0.3996 97PHE HE216012 6.699 6.657 9.121 0.4600 -0.5372 -0.7180 97PHE C16013 6.647 6.092 9.498 -0.4149 -0.5064 -0.1476 97PHE O16014 6.593 5.986 9.498 -0.4580 -0.5483 0.5326 98GLY N16015 6.773 6.105 9.550 -0.0560 -0.7453 -0.0577 98GLY HN16016 6.828 6.186 9.532 -0.2319 0.6416 4.3467 98GLY CA16017 6.847 5.998 9.611 0.0818 0.6020 0.1533 98GLY HA116018 6.785 5.921 9.653 -0.7618 0.9799 -0.3742 98GLY HA216019 6.917 6.050 9.676 1.6857 0.7053 -1.5697 98GLY C16020 6.937 5.923 9.518 -0.0687 0.2291 -0.4487 98GLY O16021 6.973 5.977 9.414 0.1401 -0.2418 0.5014 99THR N16022 6.992 5.805 9.557 0.5292 -0.5819 -0.5571 99THR HN16023 6.962 5.764 9.642 1.5680 -1.9927 -0.8430 99THR CA16024 7.106 5.751 9.489 0.4114 0.8447 -0.7246 99THR HA16025 7.191 5.817 9.496 3.3920 -2.6105 -1.3035 99THR CB16026 7.148 5.621 9.562 -0.5536 0.1982 -1.0453 99THR HB16027 7.070 5.543 9.574 -0.1120 -0.0135 0.7030 99THR OG116028 7.168 5.648 9.698 -0.0037 -0.0951 0.2532 99THR HG116029 7.213 5.573 9.737 0.5243 0.7680 1.3528 99THR CG216030 7.272 5.563 9.499 -0.3629 -0.7716 0.8225 99THR HG2116031 7.253 5.530 9.394 0.9570 -1.3109 0.7301 99THR HG2216032 7.319 5.472 9.542 0.0191 -1.3523 -0.7685 99THR HG2316033 7.349 5.641 9.488 -0.8716 -0.4664 -0.8958 99THR C16034 7.085 5.715 9.340 -0.2948 0.0226 -0.1319 99THR O16035 7.168 5.745 9.255 -0.2825 0.1824 -0.3732 100PHE N16036 6.975 5.656 9.295 0.4155 0.2524 0.1199 100PHE HN16037 6.899 5.630 9.355 0.6140 0.2815 0.3829 100PHE CA16038 6.951 5.613 9.154 -0.3953 0.5074 -0.2237 100PHE HA16039 7.036 5.549 9.134 -1.8374 -1.3000 -0.8382 100PHE CB16040 6.831 5.512 9.146 -0.5375 1.1399 0.4106 100PHE HB116041 6.746 5.547 9.208 -2.6069 -0.3936 -1.3869 100PHE HB216042 6.865 5.414 9.186 -1.3329 -0.6766 -2.9741 100PHE CG16043 6.787 5.493 8.993 -0.3193 -0.1270 -0.8688 100PHE CD116044 6.846 5.384 8.926 -0.6964 -0.4535 0.5769 100PHE HD116045 6.922 5.327 8.978 -0.6329 -1.4427 -0.5769 100PHE CE116046 6.802 5.365 8.789 -0.0282 0.0234 0.0136 100PHE HE116047 6.837 5.286 8.725 -0.9287 -1.2523 1.0572 100PHE CZ16048 6.708 5.454 8.732 0.3077 -0.0459 0.5080 100PHE HZ16049 6.672 5.433 8.632 -2.0318 -1.5947 1.5701 100PHE CD216050 6.692 5.578 8.942 -0.2501 -0.2777 0.1949 100PHE HD216051 6.653 5.657 9.004 0.8256 -0.8518 1.6808 100PHE CE216052 6.645 5.552 8.813 0.2103 0.2825 0.9442 100PHE HE216053 6.577 5.625 8.773 2.7681 2.2173 -0.1920 100PHE C16054 6.950 5.728 9.047 0.7197 0.4041 0.0001 100PHE O16055 7.007 5.714 8.936 -0.4988 0.0994 -0.4828 101PHE N16056 6.891 5.845 9.074 -0.1026 0.7017 0.1434 101PHE HN16057 6.847 5.858 9.163 -1.4682 -0.6230 -0.2806 101PHE CA16058 6.889 5.960 8.991 -0.4598 0.4756 0.7926 101PHE HA16059 6.872 5.933 8.888 1.7566 1.3429 0.1346 101PHE CB16060 6.781 6.064 9.011 -0.0336 -0.7499 0.0153 101PHE HB116061 6.811 6.167 8.985 1.1935 -0.5896 1.8612 101PHE HB216062 6.761 6.065 9.120 -0.6548 -0.0423 -0.0991 101PHE CG16063 6.654 6.041 8.941 -0.1917 0.6509 0.5570 101PHE CD116064 6.636 6.075 8.801 0.5338 0.0957 -0.2468 101PHE HD116065 6.719 6.127 8.756 -0.0349 0.3513 -1.0058 101PHE CE116066 6.514 6.044 8.734 -0.0913 0.3041 0.1809 101PHE HE116067 6.492 6.091 8.639 -1.0953 0.0502 0.2773 101PHE CZ16068 6.418 5.965 8.796 0.2226 0.2540 0.7799 101PHE HZ16069 6.327 5.943 8.741 0.6746 -2.1839 0.9141 101PHE CD216070 6.555 5.960 8.992 -0.6549 0.2865 -0.0560 101PHE HD216071 6.568 5.914 9.089 -0.2206 1.1390 0.2953 101PHE CE216072 6.439 5.919 8.924 0.2946 -0.7142 -0.0506 101PHE HE216073 6.359 5.866 8.974 0.2439 -1.2155 -0.6598 101PHE C16074 7.025 6.021 8.999 0.5647 0.0180 -0.0039 101PHE O16075 7.062 6.079 8.897 -0.0226 -0.1338 0.2314 102CYS N16076 7.101 6.000 9.106 0.3921 -0.2991 -0.2146 102CYS HN16077 7.064 5.960 9.189 -0.5781 -0.0373 -0.5153 102CYS CA16078 7.244 6.034 9.098 -0.0540 0.1451 0.5918 102CYS HA16079 7.254 6.136 9.064 -1.2322 1.4304 3.7536 102CYS CB16080 7.316 6.027 9.235 0.3778 -1.2408 0.5704 102CYS HB116081 7.318 5.920 9.266 -1.2179 -1.5032 -0.1318 102CYS HB216082 7.255 6.081 9.310 0.6191 0.3452 -0.3308 102CYS SG16083 7.483 6.102 9.241 -0.3572 -0.0306 0.1722 102CYS C16084 7.323 5.952 9.000 0.1839 0.4756 -0.6320 102CYS O16085 7.392 6.007 8.913 0.0027 -0.2905 -0.4666 103LYS N16086 7.304 5.813 9.000 0.0021 -0.2466 -0.2410 103LYS HN16087 7.252 5.767 9.071 -0.0952 -0.7987 -0.6576 103LYS CA16088 7.361 5.727 8.900 0.3961 0.1584 0.5479 103LYS HA16089 7.467 5.748 8.906 0.5266 -0.2454 -0.1882 103LYS CB16090 7.345 5.570 8.933 -0.0701 -1.0086 0.1185 103LYS HB116091 7.395 5.506 8.857 -0.0179 0.0937 -0.7974 103LYS HB216092 7.238 5.538 8.932 -0.4915 -0.4661 -5.5317 103LYS CG16093 7.413 5.549 9.063 0.0242 -0.2106 -0.3507 103LYS HG116094 7.365 5.615 9.139 1.8506 -0.2909 0.9234 103LYS HG216095 7.514 5.594 9.063 -0.8286 1.8542 -0.6458 103LYS CD16096 7.404 5.407 9.109 0.3845 0.1268 -0.1850 103LYS HD116097 7.443 5.335 9.033 2.3251 1.0439 -0.1315 103LYS HD216098 7.297 5.377 9.115 -0.2279 1.9175 -1.4825 103LYS CE16099 7.474 5.380 9.247 -0.3009 -0.5647 0.3261 103LYS HE116100 7.434 5.443 9.329 -1.2724 0.4369 -0.8680 103LYS HE216101 7.582 5.404 9.239 0.2410 -3.0968 -1.1764 103LYS NZ16102 7.455 5.244 9.283 -0.6467 -0.0989 0.2604 103LYS HZ116103 7.366 5.221 9.332 -0.9376 0.2837 -0.0724 103LYS HZ216104 7.524 5.222 9.357 -0.9235 2.2123 1.2669 103LYS HZ316105 7.459 5.166 9.213 -2.7330 0.3664 -0.4556 103LYS C16106 7.314 5.758 8.758 -0.6316 -0.3582 0.4572 103LYS O16107 7.398 5.756 8.668 0.2712 -0.0943 -0.1393 104LEU N16108 7.187 5.788 8.734 0.0403 -0.9539 0.4318 104LEU HN16109 7.127 5.785 8.813 0.1439 -0.3970 0.5347 104LEU CA16110 7.135 5.832 8.595 -0.0264 0.0395 -0.3291 104LEU HA16111 7.172 5.756 8.528 -1.3886 -0.7196 -0.2471 104LEU CB16112 6.981 5.812 8.597 0.4432 0.0328 0.5494 104LEU HB116113 6.947 5.876 8.681 -0.1650 -0.7540 0.9210 104LEU HB216114 6.949 5.708 8.615 -0.2261 0.0085 -0.6208 104LEU CG16115 6.890 5.842 8.465 -0.6732 0.0160 0.2199 104LEU HG16116 6.919 5.942 8.426 -2.3015 1.0874 1.6215 104LEU CD116117 6.916 5.733 8.359 0.7173 -0.0693 -0.0971 104LEU HD1116118 6.891 5.763 8.255 0.6708 -1.6486 -0.5641 104LEU HD1216119 6.856 5.644 8.386 0.7693 -0.8985 -2.5058 104LEU HD1316120 7.019 5.694 8.366 0.7046 -0.2774 -0.9574 104LEU CD216121 6.740 5.849 8.493 -0.1405 -0.3150 0.4065 104LEU HD2116122 6.690 5.856 8.394 1.6781 -1.3118 -0.6379 104LEU HD2216123 6.725 5.941 8.555 1.5646 0.2154 0.0959 104LEU HD2316124 6.714 5.758 8.550 3.3902 0.1384 3.0695 104LEU C16125 7.189 5.973 8.551 0.6155 -0.1141 0.2788 104LEU O16126 7.244 5.980 8.442 0.0488 -0.6832 0.0149 105SER N16127 7.183 6.078 8.643 0.6568 0.3367 -0.2979 105SER HN16128 7.123 6.071 8.722 -0.4264 -1.4420 -1.2040 105SER CA16129 7.241 6.208 8.616 0.2435 -0.1366 0.0780 105SER HA16130 7.199 6.254 8.528 -0.5139 0.7057 0.8655 105SER CB16131 7.214 6.314 8.725 0.3015 1.2272 0.0845 105SER HB116132 7.278 6.307 8.815 1.4689 1.5228 -0.6843 105SER HB216133 7.113 6.303 8.769 -0.0836 -1.2095 -1.2276 105SER OG16134 7.221 6.440 8.665 -0.2183 -0.1044 0.1605 105SER HG116135 7.311 6.463 8.642 -0.8415 -0.2263 -2.8734 105SER C16136 7.389 6.194 8.591 0.1562 0.8556 0.3844 105SER O16137 7.442 6.247 8.497 -0.3482 -0.4500 0.1048 106SER N16138 7.463 6.117 8.668 -0.0151 0.7077 0.1878 106SER HN16139 7.427 6.062 8.743 0.8719 0.1817 0.2467 106SER CA16140 7.603 6.087 8.644 0.1362 -0.1366 -0.0811 106SER HA16141 7.657 6.179 8.630 -1.4656 0.5632 -2.0791 106SER CB16142 7.666 5.988 8.745 0.2576 -0.6865 -0.0713 106SER HB116143 7.774 5.975 8.723 0.8854 -1.5239 3.0078 106SER HB216144 7.642 5.880 8.735 1.3883 -1.1817 1.9175 106SER OG16145 7.661 6.024 8.881 -0.4324 -0.1743 -0.0170 106SER HG116146 7.568 6.017 8.903 -0.4786 0.7895 0.1245 106SER C16147 7.628 6.017 8.510 0.5252 -0.6968 -0.1448 106SER O16148 7.704 6.067 8.431 0.1395 0.2824 -0.0819 107TYR N16149 7.549 5.910 8.472 0.2063 0.5858 -0.3384 107TYR HN16150 7.471 5.884 8.529 1.3760 0.3946 1.2221 107TYR CA16151 7.555 5.857 8.338 0.0300 -1.1224 -1.5988 107TYR HA16152 7.658 5.834 8.315 0.2483 -0.7985 -0.9525 107TYR CB16153 7.477 5.728 8.328 0.1951 -0.0023 -0.5726 107TYR HB116154 7.377 5.732 8.376 -1.0578 -3.9080 -2.3952 107TYR HB216155 7.531 5.646 8.379 0.6436 0.5959 -0.0834 107TYR CG16156 7.445 5.685 8.188 -0.4671 -0.1515 0.0511 107TYR CD116157 7.329 5.736 8.123 0.0269 0.0093 0.3534 107TYR HD116158 7.258 5.795 8.178 -0.3480 -0.2366 0.1340 107TYR CE116159 7.308 5.705 7.988 -0.4756 -0.7908 -1.2393 107TYR HE116160 7.229 5.751 7.931 0.2710 3.1585 0.5785 107TYR CZ16161 7.389 5.602 7.938 -0.0116 0.4212 -0.1491 107TYR OH16162 7.372 5.555 7.806 -0.5135 0.9579 -0.5522 107TYR HH16163 7.458 5.539 7.766 1.4180 2.2076 2.6881 107TYR CD216164 7.536 5.594 8.127 -0.0040 -0.6808 -0.3540 107TYR HD216165 7.619 5.546 8.177 -0.2134 -0.2907 0.3856 107TYR CE216166 7.503 5.555 7.998 0.1587 -0.0142 -0.0365 107TYR HE216167 7.566 5.481 7.952 0.5430 -0.1298 0.6576 107TYR C16168 7.519 5.960 8.229 0.1656 -0.8571 -0.1830 107TYR O16169 7.588 5.972 8.130 -0.0035 -0.1454 -0.1739 108LEU N16170 7.414 6.047 8.232 -0.0591 0.4276 0.0911 108LEU HN16171 7.346 6.032 8.303 0.1721 0.2418 0.2796 108LEU CA16172 7.393 6.147 8.122 0.0955 0.3120 -0.5235 108LEU HA16173 7.391 6.103 8.023 -1.1076 -0.2948 -0.2480 108LEU CB16174 7.260 6.217 8.145 -0.2095 0.0486 0.2280 108LEU HB116175 7.256 6.299 8.070 -1.8324 -2.5728 -2.8046 108LEU HB216176 7.258 6.270 8.242 -0.1703 4.1242 -1.8007 108LEU CG16177 7.148 6.116 8.134 0.3643 -0.2910 0.7579 108LEU HG16178 7.158 6.028 8.202 1.0483 -0.0489 0.9703 108LEU CD116179 7.022 6.186 8.183 -0.4699 0.2681 0.2939 108LEU HD1116180 6.974 6.239 8.098 1.5941 2.1052 0.2032 108LEU HD1216181 7.033 6.250 8.272 -0.4789 0.6867 -0.0038 108LEU HD1316182 6.945 6.110 8.210 1.4291 -1.6468 0.6081 108LEU CD216183 7.132 6.072 7.993 0.1801 0.5336 0.9325 108LEU HD2116184 7.212 5.998 7.973 1.5570 1.7570 1.6979 108LEU HD2216185 7.147 6.160 7.927 -0.2553 0.6061 0.9263 108LEU HD2316186 7.033 6.027 7.972 1.3010 -1.4124 -0.5541 108LEU C16187 7.513 6.249 8.115 0.3604 -0.2356 0.1767 108LEU O16188 7.556 6.279 8.004 0.7610 -0.0328 -0.0503 109ILE N16189 7.560 6.295 8.228 -0.0073 -0.3895 0.2676 109ILE HN16190 7.523 6.250 8.309 0.0474 -0.1378 0.4323 109ILE CA16191 7.686 6.376 8.232 1.3212 0.1550 0.2140 109ILE HA16192 7.673 6.460 8.166 2.6939 -0.5433 -1.0141 109ILE CB16193 7.703 6.432 8.372 0.1978 0.3013 0.8847 109ILE HB16194 7.688 6.348 8.444 1.2913 0.1916 1.0013 109ILE CG216195 7.847 6.492 8.399 -0.5884 -0.3512 0.6980 109ILE HG2116196 7.929 6.427 8.364 -1.3621 -1.3407 0.6630 109ILE HG2216197 7.858 6.519 8.507 -2.5481 1.4855 0.5163 109ILE HG2316198 7.857 6.587 8.343 1.3852 -0.0240 1.5167 109ILE CG116199 7.597 6.535 8.395 0.3912 -0.3909 -0.0396 109ILE HG1116200 7.629 6.599 8.480 -2.2062 0.0173 0.7380 109ILE HG1216201 7.496 6.499 8.426 -1.1751 2.7637 -0.9918 109ILE CD16202 7.580 6.645 8.290 -0.0421 0.2485 0.1143 109ILE HD116203 7.676 6.680 8.246 0.1361 -0.4523 -0.0747 109ILE HD216204 7.527 6.736 8.325 -0.2056 0.6629 -1.1497 109ILE HD316205 7.523 6.598 8.207 1.9459 -0.4713 -0.9117 109ILE C16206 7.809 6.299 8.181 0.4147 -0.0538 -0.0637 109ILE O16207 7.880 6.355 8.093 0.5613 -0.1238 -0.3561 110PHE N16208 7.839 6.176 8.220 -0.4087 0.1732 0.3200 110PHE HN16209 7.791 6.126 8.291 -1.7535 -1.7883 -1.8430 110PHE CA16210 7.945 6.098 8.154 -0.7919 -0.0073 -0.0061 110PHE HA16211 8.036 6.157 8.155 -0.9651 0.3383 -1.7540 110PHE CB16212 7.978 5.970 8.241 0.0204 -0.2830 -0.3054 110PHE HB116213 8.056 5.914 8.185 -0.1040 -1.3864 0.5955 110PHE HB216214 7.890 5.907 8.266 -1.8958 1.1370 -2.9152 110PHE CG16215 8.054 6.013 8.362 0.3351 0.2187 0.1670 110PHE CD116216 7.999 5.995 8.492 -0.2324 -0.4898 0.3321 110PHE HD116217 7.899 5.954 8.498 -0.6435 -0.1975 -2.6073 110PHE CE116218 8.080 6.023 8.601 0.2316 0.1707 0.4517 110PHE HE116219 8.042 5.989 8.697 1.0985 0.2689 0.8358 110PHE CZ16220 8.215 6.063 8.589 -0.3935 -0.0999 -0.4106 110PHE HZ16221 8.277 6.063 8.677 -0.8703 -0.2649 -0.0651 110PHE CD216222 8.192 6.051 8.352 0.3508 0.0572 0.6803 110PHE HD216223 8.228 6.073 8.253 1.6681 -0.1363 1.0971 110PHE CE216224 8.264 6.085 8.464 -0.3250 -0.1012 0.0055 110PHE HE216225 8.369 6.107 8.451 -0.2791 -0.7036 -0.6868 110PHE C16226 7.930 6.077 8.006 0.1761 0.0402 -0.0692 110PHE O16227 8.031 6.076 7.936 0.1416 -0.8058 0.1898 111VAL N16228 7.813 6.048 7.955 0.1132 0.0930 0.0225 111VAL HN16229 7.731 6.060 8.010 -0.8730 -1.3797 -1.0423 111VAL CA16230 7.789 6.025 7.812 0.4807 0.7298 -0.1518 111VAL HA16231 7.849 5.946 7.769 -0.8230 -0.5430 0.3208 111VAL CB16232 7.644 5.981 7.781 0.2148 -0.4292 -0.6183 111VAL HB16233 7.574 6.055 7.826 1.3901 -0.3088 1.1229 111VAL CG116234 7.613 5.977 7.630 -0.0074 0.0107 0.3669 111VAL HG1116235 7.691 5.931 7.566 -1.5853 -2.0357 -0.2158 111VAL HG1216236 7.589 6.082 7.605 -3.1336 -0.3338 1.4926 111VAL HG1316237 7.518 5.921 7.616 -0.7224 1.2127 0.2670 111VAL CG216238 7.619 5.848 7.852 0.2909 0.9642 -0.5857 111VAL HG2116239 7.674 5.763 7.805 1.1270 1.8606 -1.2741 111VAL HG2216240 7.510 5.828 7.843 0.5181 0.4360 -2.7958 111VAL HG2316241 7.651 5.848 7.958 -1.2865 0.7285 -0.0758 111VAL C16242 7.819 6.157 7.743 -0.7914 0.2218 -0.1893 111VAL O16243 7.877 6.168 7.636 -0.0825 -0.7715 0.3995 112ASN N16244 7.771 6.265 7.805 0.0156 -0.4128 -0.3107 112ASN HN16245 7.710 6.250 7.882 -0.6743 -2.1863 -1.1491 112ASN CA16246 7.799 6.400 7.762 0.0451 0.5539 0.7875 112ASN HA16247 7.770 6.390 7.659 1.9763 0.9013 0.1812 112ASN CB16248 7.704 6.513 7.822 -0.1063 -0.1496 -0.0274 112ASN HB116249 7.695 6.489 7.930 1.0829 2.0913 0.6402 112ASN HB216250 7.604 6.508 7.773 -1.6831 3.1174 2.4030 112ASN CG16251 7.757 6.658 7.814 0.0116 -0.1110 0.0335 112ASN OD116252 7.794 6.714 7.920 0.7199 -0.1929 0.0619 112ASN ND216253 7.764 6.713 7.694 0.3658 -0.7652 0.6103 112ASN HD2116254 7.748 6.654 7.615 2.5982 -1.6168 0.7113 112ASN HD2216255 7.776 6.812 7.690 1.6965 -0.8134 2.2970 112ASN C16256 7.951 6.434 7.758 -0.2494 0.6715 -0.1918 112ASN O16257 8.002 6.495 7.662 0.1479 0.0957 -0.4088 113MET N16258 8.029 6.398 7.860 -0.2758 0.2379 -0.5278 113MET HN16259 7.987 6.350 7.937 0.7022 -0.2443 -0.2823 113MET CA16260 8.169 6.408 7.873 -0.4958 0.3253 0.1875 113MET HA16261 8.204 6.510 7.868 0.8664 -0.1739 -1.0163 113MET CB16262 8.224 6.372 8.014 -0.1517 0.2040 0.4406 113MET HB116263 8.334 6.356 8.013 0.3861 2.5887 -3.6060 113MET HB216264 8.171 6.278 8.041 1.5000 -0.7755 0.3927 113MET CG16265 8.193 6.489 8.114 -0.2457 -0.2120 0.3940 113MET HG116266 8.133 6.443 8.195 -1.8416 2.3743 0.7795 113MET HG216267 8.116 6.557 8.072 1.6522 3.2656 2.1380 113MET SD16268 8.340 6.586 8.165 -0.0629 0.1778 -0.0542 113MET CE16269 8.393 6.459 8.287 -0.5394 0.7045 -0.2335 113MET HE116270 8.313 6.426 8.357 0.0801 0.9761 0.6251 113MET HE216271 8.487 6.484 8.340 0.7824 -1.2480 -1.5086 113MET HE316272 8.429 6.372 8.228 1.0313 0.0358 1.5867 113MET C16273 8.254 6.329 7.785 0.1507 -0.2575 0.4200 113MET O16274 8.344 6.391 7.728 -0.2044 -0.0750 -0.3833 114TYR N16275 8.230 6.196 7.752 -0.4753 -0.5980 0.7611 114TYR HN16276 8.156 6.141 7.790 -1.5626 0.1649 -0.2013 114TYR CA16277 8.312 6.119 7.664 0.1176 0.0395 0.4235 114TYR HA16278 8.410 6.164 7.663 -0.8687 2.2907 -0.8669 114TYR CB16279 8.319 5.976 7.721 -0.7860 0.4864 -0.5823 114TYR HB116280 8.383 5.909 7.659 -0.9775 -2.0711 1.8166 114TYR HB216281 8.216 5.934 7.712 -0.4012 -0.8932 1.0340 114TYR CG16282 8.366 5.979 7.860 0.2989 0.3814 -0.1289 114TYR CD116283 8.473 6.062 7.901 -0.0611 0.4279 0.1825 114TYR HD116284 8.504 6.136 7.830 -4.2572 2.8514 0.5818 114TYR CE116285 8.530 6.055 8.024 -0.8435 -0.7799 -0.4931 114TYR HE116286 8.606 6.120 8.066 0.8246 -2.0189 -1.4666 114TYR CZ16287 8.479 5.967 8.118 -0.3090 -0.8377 0.6068 114TYR OH16288 8.533 5.958 8.239 -0.1227 0.7920 -0.6572 114TYR HH16289 8.590 6.033 8.257 0.8154 -0.4108 1.7923 114TYR CD216290 8.312 5.884 7.953 -0.3338 0.4876 0.1655 114TYR HD216291 8.224 5.823 7.938 1.3356 -1.8026 -0.6982 114TYR CE216292 8.369 5.880 8.084 0.3038 -0.9881 0.7019 114TYR HE216293 8.334 5.820 8.166 2.7130 -1.2064 1.6434 114TYR C16294 8.265 6.115 7.517 -0.1897 0.6803 0.2535 114TYR O16295 8.352 6.125 7.432 -0.1965 -0.3217 0.1100 115ALA N16296 8.133 6.120 7.482 0.2024 0.1606 -0.9456 115ALA HN16297 8.060 6.135 7.549 0.2493 -2.1031 -0.3224 115ALA CA16298 8.079 6.129 7.345 -0.1194 0.2559 0.8522 115ALA HA16299 8.138 6.055 7.293 0.3814 0.4952 1.0714 115ALA CB16300 7.930 6.119 7.313 0.3793 -0.4002 -0.4798 115ALA HB116301 7.866 6.189 7.370 -0.1796 -0.5051 -0.9649 115ALA HB216302 7.879 6.022 7.334 -1.6934 0.9207 1.0084 115ALA HB316303 7.911 6.135 7.205 -1.0917 -0.5813 -0.2749 115ALA C16304 8.124 6.264 7.285 0.3651 0.2334 0.9101 115ALA O16305 8.163 6.264 7.168 -0.3281 -0.5106 -0.0727 116SER N16306 8.126 6.381 7.352 0.5844 -0.0307 -0.2255 116SER HN16307 8.093 6.390 7.446 -0.8480 3.6501 -0.9405 116SER CA16308 8.164 6.502 7.287 -0.2763 -0.0219 0.9334 116SER HA16309 8.096 6.504 7.202 -1.3584 -0.4043 1.7637 116SER CB16310 8.138 6.633 7.377 -0.0117 0.4379 -0.4875 116SER HB116311 8.158 6.727 7.321 3.6932 0.1661 0.1644 116SER HB216312 8.221 6.628 7.450 -1.4719 -1.0524 1.1627 116SER OG16313 8.011 6.628 7.437 -0.1713 0.2725 0.1722 116SER HG116314 8.008 6.574 7.516 0.9635 -1.8059 -1.1155 116SER C16315 8.309 6.512 7.247 0.2907 -0.4734 -0.5320 116SER O16316 8.342 6.558 7.143 0.2207 0.4842 0.0690 117VAL N16317 8.401 6.463 7.333 -0.4093 -0.4224 -0.1652 117VAL HN16318 8.371 6.444 7.426 -1.0740 3.7725 0.7075 117VAL CA16319 8.545 6.457 7.309 -0.0412 -0.2108 -0.3744 117VAL HA16320 8.578 6.553 7.272 -0.2181 -0.9682 -2.6588 117VAL CB16321 8.632 6.452 7.438 0.2912 -0.2634 -0.6846 117VAL HB16322 8.603 6.530 7.512 3.7559 1.2271 -0.6881 117VAL CG116323 8.624 6.326 7.520 -0.2070 0.2161 -0.2860 117VAL HG1116324 8.684 6.338 7.613 -2.0425 4.6384 0.5761 117VAL HG1216325 8.662 6.239 7.462 0.4674 0.8465 -0.8016 117VAL HG1316326 8.519 6.314 7.554 -0.3743 2.4799 0.1440 117VAL CG216327 8.779 6.466 7.409 0.3595 0.0362 -0.1568 117VAL HG2116328 8.836 6.488 7.502 -2.0378 1.0280 1.1664 117VAL HG2216329 8.795 6.542 7.330 -1.4353 -0.8203 -1.3914 117VAL HG2316330 8.813 6.372 7.360 0.7518 0.5168 -0.8183 117VAL C16331 8.580 6.345 7.205 -0.0077 -0.3628 -0.9149 117VAL O16332 8.655 6.367 7.109 0.4041 -0.5665 -0.3540 118PHE N16333 8.513 6.229 7.210 0.4784 0.3532 -0.2413 118PHE HN16334 8.450 6.202 7.283 0.4656 -2.6961 -1.2199 118PHE CA16335 8.531 6.127 7.107 0.3109 0.0382 -0.2208 118PHE HA16336 8.635 6.109 7.089 0.5175 -0.8747 1.6258 118PHE CB16337 8.460 5.988 7.137 0.7044 -0.4314 -0.1245 118PHE HB116338 8.497 5.923 7.055 0.0043 -3.2616 1.6785 118PHE HB216339 8.350 6.000 7.133 1.0007 3.0757 -2.5720 118PHE CG16340 8.504 5.916 7.271 0.0980 -1.8116 0.0601 118PHE CD116341 8.425 5.811 7.316 -0.4124 -0.1697 0.7062 118PHE HD116342 8.331 5.784 7.270 0.7226 -0.2624 -1.6856 118PHE CE116343 8.459 5.739 7.430 -0.2894 0.2208 0.2057 118PHE HE116344 8.404 5.655 7.470 -0.8984 0.7189 0.4268 118PHE CZ16345 8.576 5.774 7.501 -0.4753 -0.5919 0.7197 118PHE HZ16346 8.608 5.724 7.591 1.4352 -1.3493 -0.3174 118PHE CD216347 8.622 5.954 7.343 0.0090 0.1974 0.9166 118PHE HD216348 8.687 6.033 7.308 -0.5876 -0.8812 -3.2644 118PHE CE216349 8.657 5.873 7.453 -0.1972 -0.4882 -0.0453 118PHE HE216350 8.748 5.898 7.506 0.6908 -1.4560 -1.0725 118PHE C16351 8.485 6.170 6.970 1.1838 -0.1809 -0.2561 118PHE O16352 8.562 6.153 6.875 -0.3317 -0.2548 0.3367 119CYS N16353 8.366 6.237 6.965 0.3113 0.3116 0.1466 119CYS HN16354 8.316 6.245 7.051 -0.2765 1.9550 -0.2959 119CYS CA16355 8.298 6.281 6.843 0.6692 -1.5325 0.2281 119CYS HA16356 8.303 6.200 6.772 0.5949 -1.5379 0.2289 119CYS CB16357 8.147 6.320 6.857 -0.6465 0.7455 -0.4579 119CYS HB116358 8.103 6.356 6.761 1.5323 2.1152 -1.0086 119CYS HB216359 8.131 6.400 6.932 -0.9698 1.3087 -1.1087 119CYS SG16360 8.044 6.173 6.902 -0.2338 -0.1588 -0.0631 119CYS HG116361 8.107 6.141 7.014 0.3956 -0.0006 -0.3651 119CYS C16362 8.376 6.400 6.782 -0.0202 -0.0049 -0.5887 119CYS O16363 8.383 6.418 6.661 -0.1816 -0.6661 -0.8129 120LEU N16364 8.437 6.486 6.869 0.4762 -0.3746 -0.0495 120LEU HN16365 8.428 6.479 6.968 0.5412 -0.1336 -0.0247 120LEU CA16366 8.517 6.595 6.832 0.3333 -0.4863 -0.0190 120LEU HA16367 8.464 6.638 6.748 -2.5363 1.6440 2.6110 120LEU CB16368 8.527 6.699 6.944 -0.2200 1.0401 -0.0269 120LEU HB116369 8.591 6.651 7.020 -1.5794 0.3214 0.7043 120LEU HB216370 8.427 6.723 6.987 -0.2234 -0.5110 0.8944 120LEU CG16371 8.607 6.827 6.913 0.4585 0.3632 0.1720 120LEU HG16372 8.714 6.808 6.890 0.4556 -1.9557 1.7675 120LEU CD116373 8.545 6.890 6.786 0.0044 0.0850 -0.1416 120LEU HD1116374 8.439 6.912 6.811 0.1474 -0.9814 1.6260 120LEU HD1216375 8.557 6.826 6.697 1.6205 -0.6594 0.5642 120LEU HD1316376 8.594 6.987 6.764 0.2591 -0.0666 -0.2466 120LEU CD216377 8.609 6.925 7.034 0.6497 -1.0765 -0.5540 120LEU HD2116378 8.681 7.008 7.017 -1.1656 0.5898 -0.5002 120LEU HD2216379 8.644 6.880 7.129 -0.2227 -1.4902 -0.4282 120LEU HD2316380 8.505 6.961 7.050 1.3795 0.6808 0.6972 120LEU C16381 8.653 6.546 6.781 -0.7494 -0.3100 0.5122 120LEU O16382 8.709 6.585 6.676 0.3940 -0.5836 0.4093 121THR N16383 8.712 6.446 6.846 0.1944 0.1700 -0.3570 121THR HN16384 8.661 6.424 6.929 0.4685 0.4270 -0.1232 121THR CA16385 8.826 6.372 6.797 0.5703 -0.1482 -0.0639 121THR HA16386 8.907 6.441 6.780 -0.3331 0.6545 -1.1945 121THR CB16387 8.878 6.265 6.894 -0.3668 -0.5520 0.1921 121THR HB16388 8.801 6.188 6.913 -0.1792 -0.9518 -0.6147 121THR OG116389 8.907 6.328 7.016 -0.4829 -0.0235 -0.4714 121THR HG116390 8.826 6.370 7.044 -0.2643 1.2053 -1.5719 121THR CG216391 9.007 6.202 6.851 -0.5047 0.2839 0.0499 121THR HG2116392 9.061 6.155 6.936 -4.6236 -3.0025 1.2005 121THR HG2216393 9.080 6.279 6.818 0.1203 1.2257 3.2442 121THR HG2316394 9.003 6.135 6.762 -0.5887 2.1310 -1.4005 121THR C16395 8.800 6.306 6.664 -0.0369 0.3704 -0.0831 121THR O16396 8.881 6.304 6.568 -0.1087 -0.6589 -0.0333 122GLY N16397 8.674 6.264 6.637 -0.7217 0.6124 0.5075 122GLY HN16398 8.611 6.262 6.714 -1.3313 0.0103 -0.0005 122GLY CA16399 8.631 6.207 6.508 -0.3145 0.0854 0.2888 122GLY HA116400 8.533 6.163 6.514 -0.9479 1.2527 -0.9990 122GLY HA216401 8.706 6.136 6.477 -1.8542 -1.2712 -0.5209 122GLY C16402 8.637 6.306 6.396 0.6148 -1.2164 -0.0401 122GLY O16403 8.697 6.280 6.292 0.2320 -0.0879 -0.7018 123LEU N16404 8.590 6.433 6.427 0.4657 0.1750 0.1110 123LEU HN16405 8.571 6.450 6.524 0.9167 -0.9811 0.4177 123LEU CA16406 8.583 6.539 6.337 -0.3007 0.3639 0.0361 123LEU HA16407 8.532 6.494 6.253 1.1836 0.1212 -0.7807 123LEU CB16408 8.500 6.666 6.397 -0.1493 0.5200 0.2226 123LEU HB116409 8.550 6.713 6.485 -3.6883 0.8506 2.2586 123LEU HB216410 8.408 6.627 6.445 -0.8821 2.5044 0.5467 123LEU CG16411 8.473 6.779 6.303 -0.6894 0.1086 -0.0706 123LEU HG16412 8.570 6.800 6.252 -0.5527 -3.0099 -1.2586 123LEU CD116413 8.374 6.747 6.189 -0.1749 0.4261 -0.4075 123LEU HD1116414 8.413 6.679 6.111 -3.4771 2.1593 -3.9205 123LEU HD1216415 8.362 6.834 6.120 0.1157 0.3339 -0.5798 123LEU HD1316416 8.282 6.714 6.242 1.1328 0.5550 2.0810 123LEU CD216417 8.418 6.900 6.379 -0.4324 0.1637 0.0530 123LEU HD2116418 8.496 6.954 6.437 0.0013 -0.3636 -0.0320 123LEU HD2216419 8.331 6.874 6.443 0.3538 -0.2801 0.9615 123LEU HD2316420 8.386 6.990 6.321 0.0133 0.1093 -0.2795 123LEU C16421 8.714 6.588 6.293 0.2701 0.0587 0.1218 123LEU O16422 8.734 6.622 6.177 -0.0284 -0.0898 0.1505 124SER N16423 8.811 6.581 6.387 0.5070 -0.0793 0.3854 124SER HN16424 8.782 6.551 6.478 0.1298 -1.9300 -0.2997 124SER CA16425 8.954 6.627 6.354 1.1283 -0.4409 -0.6969 124SER HA16426 8.956 6.725 6.307 3.7935 0.4611 1.0660 124SER CB16427 9.030 6.648 6.492 0.2627 -0.2073 -1.0010 124SER HB116428 9.133 6.675 6.460 -0.2942 1.1273 -1.7353 124SER HB216429 9.022 6.557 6.555 0.1148 0.4570 -0.0357 124SER OG16430 8.961 6.759 6.561 -0.7022 0.0623 0.7111 124SER HG116431 8.876 6.721 6.587 0.2480 -1.4308 1.8152 124SER C16432 9.017 6.523 6.272 -0.3671 -0.1325 0.3219 124SER O16433 9.090 6.552 6.177 0.0540 -0.0187 -0.4885 125PHE N16434 8.988 6.390 6.295 0.5224 -0.7296 0.0694 125PHE HN16435 8.941 6.364 6.380 0.6113 2.1101 1.1015 125PHE CA16436 9.048 6.272 6.232 0.6539 0.1614 1.0242 125PHE HA16437 9.155 6.273 6.250 0.8456 -0.2061 -0.0259 125PHE CB16438 8.988 6.141 6.293 -0.2448 0.1796 -0.1212 125PHE HB116439 8.886 6.127 6.250 0.2968 0.5088 -1.5543 125PHE HB216440 8.985 6.139 6.404 1.5166 -1.3143 -0.0567 125PHE CG16441 9.068 6.023 6.251 -0.1430 -0.1375 0.9752 125PHE CD116442 9.191 5.993 6.305 -0.2292 -0.0160 0.4349 125PHE HD116443 9.241 6.065 6.368 -2.5010 0.4575 1.8251 125PHE CE116444 9.269 5.887 6.266 -0.0588 0.2869 -0.0953 125PHE HE116445 9.364 5.862 6.311 -0.3496 -0.6168 0.0543 125PHE CZ16446 9.214 5.789 6.184 -0.3476 0.7520 -0.4050 125PHE HZ16447 9.279 5.707 6.158 -1.6626 0.1468 -1.9256 125PHE CD216448 9.011 5.924 6.163 -0.6106 -0.1416 1.0978 125PHE HD216449 8.916 5.937 6.113 0.4908 1.5803 -0.6863 125PHE CE216450 9.086 5.806 6.125 -0.5169 -1.1550 0.5610 125PHE HE216451 9.046 5.738 6.051 0.8799 -0.4007 -0.9700 125PHE C16452 9.011 6.274 6.082 0.4095 -0.4834 0.4740 125PHE O16453 9.086 6.243 5.991 0.0646 0.1564 -0.0273 126ASP N16454 8.889 6.319 6.057 0.3483 -0.0067 -0.1786 126ASP HN16455 8.828 6.346 6.131 0.7705 -1.2498 0.6428 126ASP CA16456 8.824 6.341 5.930 -0.9532 0.2956 0.5043 126ASP HA16457 8.840 6.247 5.879 2.3124 0.6226 0.7133 126ASP CB16458 8.677 6.379 5.940 0.4628 -0.3872 -0.3839 126ASP HB116459 8.663 6.463 6.011 1.3442 0.5429 -1.2884 126ASP HB216460 8.629 6.291 5.989 0.1919 0.2770 0.5658 126ASP CG16461 8.614 6.406 5.810 0.7181 -0.0769 0.0854 126ASP OD116462 8.578 6.522 5.771 0.8099 -0.0027 0.1212 126ASP OD216463 8.609 6.301 5.732 0.9918 -0.5214 -0.2986 126ASP C16464 8.905 6.445 5.842 0.3042 -0.2509 -0.6396 126ASP O16465 8.932 6.415 5.729 -0.1545 0.2532 -0.1430 127ARG N16466 8.949 6.560 5.903 -0.4485 0.0905 0.0789 127ARG HN16467 8.938 6.591 5.997 -1.2573 -0.8830 0.3205 127ARG CA16468 9.055 6.641 5.833 0.0404 -0.1189 0.1613 127ARG HA16469 9.014 6.660 5.735 0.3491 -0.3135 -0.0046 127ARG CB16470 9.077 6.785 5.901 -0.2723 0.3699 -1.2180 127ARG HB116471 9.157 6.841 5.848 0.5783 1.8796 1.4629 127ARG HB216472 9.098 6.781 6.010 -1.4439 -0.6553 -1.0033 127ARG CG16473 8.953 6.881 5.897 -0.8488 0.4461 0.0750 127ARG HG116474 8.969 6.975 5.954 -1.1365 -0.9118 2.5558 127ARG HG216475 8.867 6.844 5.958 -0.2526 -1.2320 -0.0783 127ARG CD16476 8.915 6.905 5.755 -0.4520 0.4746 -0.1474 127ARG HD116477 9.003 6.895 5.689 0.3784 1.0243 0.8442 127ARG HD216478 8.872 7.007 5.746 -1.2044 0.0346 -1.9007 127ARG NE16479 8.801 6.815 5.719 -0.1735 -0.0666 0.3670 127ARG HE16480 8.733 6.794 5.789 0.8098 -0.3324 1.2725 127ARG CZ16481 8.774 6.778 5.592 -0.0928 -0.5098 0.2806 127ARG NH116482 8.842 6.829 5.492 -0.1503 -0.4277 0.1950 127ARG HH1116483 8.906 6.899 5.524 -0.7754 0.0516 0.4165 127ARG HH1216484 8.796 6.825 5.403 -1.5866 -0.7036 0.9086 127ARG NH216485 8.687 6.691 5.562 0.3659 0.3494 -0.5421 127ARG HH2116486 8.643 6.638 5.635 -0.1073 1.1704 -0.2230 127ARG HH2216487 8.667 6.675 5.465 1.3185 3.0856 -1.2757 127ARG C16488 9.189 6.581 5.815 0.1964 0.1088 -0.2643 127ARG O16489 9.255 6.608 5.714 0.6090 0.2987 0.7466 128TYR N16490 9.236 6.501 5.917 0.7014 -0.1154 0.5729 128TYR HN16491 9.186 6.489 6.002 0.4158 0.5609 0.5071 128TYR CA16492 9.352 6.417 5.908 0.0772 0.4123 0.4093 128TYR HA16493 9.435 6.481 5.881 0.0319 0.1862 -0.2726 128TYR CB16494 9.408 6.374 6.044 0.3352 0.7782 -0.7487 128TYR HB116495 9.320 6.339 6.102 0.3937 -0.4474 -1.3736 128TYR HB216496 9.459 6.454 6.102 1.5851 0.3968 -1.2787 128TYR CG16497 9.509 6.260 6.031 0.0603 0.6749 -1.2175 128TYR CD116498 9.472 6.126 6.036 -0.1934 -0.2792 0.3077 128TYR HD116499 9.368 6.101 6.053 -0.2493 0.3722 0.9907 128TYR CE116500 9.572 6.023 6.040 0.6667 1.4056 -0.3436 128TYR HE116501 9.542 5.920 6.031 -2.6814 1.8688 3.0220 128TYR CZ16502 9.704 6.058 6.020 0.2184 0.6170 0.2809 128TYR OH16503 9.813 5.963 6.016 0.6502 -0.1622 -0.0036 128TYR HH16504 9.784 5.873 6.027 -1.7001 0.4265 -0.8190 128TYR CD216505 9.643 6.298 6.026 0.4101 0.9929 0.0972 128TYR HD216506 9.670 6.402 6.034 3.4439 0.3879 -0.7211 128TYR CE216507 9.741 6.194 6.021 0.3766 0.8563 -0.2346 128TYR HE216508 9.848 6.210 6.016 0.8122 -0.5822 2.6687 128TYR C16509 9.351 6.313 5.794 -0.0370 0.0262 -0.2130 128TYR O16510 9.446 6.308 5.714 -0.6779 0.1648 -0.5955 129LEU N16511 9.244 6.238 5.776 -0.1461 -0.8709 -0.0198 129LEU HN16512 9.177 6.237 5.850 1.3852 2.3026 1.6333 129LEU CA16513 9.232 6.147 5.665 0.2459 -0.1717 -0.8039 129LEU HA16514 9.328 6.099 5.665 -0.6097 -1.9887 -1.7209 129LEU CB16515 9.109 6.051 5.679 -0.1460 -0.1009 0.4968 129LEU HB116516 9.093 5.993 5.585 -0.2758 1.3432 -0.3982 129LEU HB216517 9.016 6.111 5.681 -1.4659 -2.0173 -0.1837 129LEU CG16518 9.112 5.940 5.788 -0.8056 -1.1701 -0.3093 129LEU HG16519 9.124 5.989 5.887 1.5517 -0.4965 -0.8755 129LEU CD116520 8.987 5.856 5.796 0.0541 0.6961 0.4827 129LEU HD1116521 8.897 5.921 5.801 0.7290 1.8281 -1.1558 129LEU HD1216522 8.973 5.778 5.874 -1.9103 1.0689 0.5455 129LEU HD1316523 8.988 5.809 5.695 0.3875 2.8337 -0.5514 129LEU CD216524 9.243 5.861 5.789 -0.3015 -0.4402 0.0550 129LEU HD2116525 9.269 5.839 5.684 0.6502 0.3366 0.1124 129LEU HD2216526 9.233 5.761 5.838 -0.3728 -0.6875 -0.4629 129LEU HD2316527 9.330 5.915 5.832 1.3127 -2.1720 -0.8347 129LEU C16528 9.230 6.217 5.527 -0.3111 0.1425 0.7868 129LEU O16529 9.301 6.176 5.437 0.3963 0.0759 0.0985 130ALA N16530 9.149 6.327 5.515 -1.1430 -0.1320 -0.2734 130ALA HN16531 9.083 6.345 5.587 -1.1354 -3.7636 0.8268 130ALA CA16532 9.126 6.399 5.396 -0.3957 -0.2572 0.1721 130ALA HA16533 9.101 6.320 5.327 -1.9603 2.8805 -3.2242 130ALA CB16534 9.010 6.495 5.417 0.5382 1.1647 0.0158 130ALA HB116535 8.919 6.437 5.443 1.8212 -0.7485 0.4077 130ALA HB216536 8.998 6.542 5.317 0.8123 -0.9031 -1.0380 130ALA HB316537 9.039 6.571 5.493 -2.2964 1.7389 0.6456 130ALA C16538 9.252 6.461 5.347 0.3433 1.1055 -0.3090 130ALA O16539 9.275 6.471 5.228 -0.2203 -0.1181 -0.0672 131ILE N16540 9.338 6.512 5.441 0.0715 -0.0071 -0.1545 131ILE HN16541 9.316 6.517 5.538 -2.0176 1.2323 -0.6121 131ILE CA16542 9.450 6.590 5.407 -0.1839 0.2356 -0.4774 131ILE HA16543 9.438 6.621 5.305 0.7325 -0.8463 -0.9337 131ILE CB16544 9.471 6.714 5.494 0.1319 -0.2196 0.0049 131ILE HB16545 9.472 6.694 5.604 1.4471 2.5994 0.6182 131ILE CG216546 9.610 6.781 5.488 -0.7541 -1.0571 -0.3862 131ILE HG2116547 9.618 6.857 5.568 -2.0453 1.3277 -2.3897 131ILE HG2216548 9.630 6.827 5.389 2.9638 1.4088 1.2822 131ILE HG2316549 9.687 6.704 5.511 0.0860 -0.4672 -1.1546 131ILE CG116550 9.356 6.821 5.466 0.2811 -0.3494 0.0226 131ILE HG1116551 9.261 6.767 5.451 -0.8369 0.9676 1.9343 131ILE HG1216552 9.384 6.875 5.373 -1.3221 1.5150 0.5660 131ILE CD16553 9.333 6.925 5.577 -0.5183 0.3140 0.1134 131ILE HD116554 9.312 6.868 5.670 -0.0808 -1.4298 -0.8254 131ILE HD216555 9.260 7.007 5.559 -1.9069 -1.0384 -0.6019 131ILE HD316556 9.431 6.974 5.599 -0.3551 0.1566 -0.2671 131ILE C16557 9.583 6.509 5.404 -0.5303 0.4463 -0.7017 131ILE O16558 9.662 6.513 5.312 -0.4355 0.2838 0.4679 132VAL N16559 9.619 6.438 5.514 0.1001 -0.4475 0.2462 132VAL HN16560 9.547 6.435 5.583 -0.1459 -0.1219 0.0029 132VAL CA16561 9.749 6.377 5.533 0.0910 0.4194 -0.1510 132VAL HA16562 9.833 6.439 5.506 3.1018 -2.1429 2.5703 132VAL CB16563 9.766 6.351 5.686 0.4126 0.2001 -0.1202 132VAL HB16564 9.687 6.285 5.728 0.6069 1.1553 1.8281 132VAL CG116565 9.910 6.310 5.719 -0.4521 0.0855 -0.2469 132VAL HG1116566 9.951 6.218 5.671 -0.9577 -1.2822 1.8171 132VAL HG1216567 9.921 6.291 5.828 -0.9274 -0.2027 -0.2474 132VAL HG1316568 9.986 6.386 5.693 0.4218 -0.6754 0.0213 132VAL CG216569 9.739 6.487 5.753 0.0926 0.1613 -0.3794 132VAL HG2116570 9.798 6.578 5.728 -1.2477 1.2660 0.2956 132VAL HG2216571 9.762 6.471 5.860 -1.6536 3.2222 0.5756 132VAL HG2316572 9.631 6.515 5.744 -0.1157 -0.2904 0.5942 132VAL C16573 9.754 6.249 5.454 -0.2069 0.3031 0.1459 132VAL O16574 9.857 6.220 5.392 -0.1956 0.0634 0.3760 133ARG N16575 9.652 6.172 5.459 0.3561 0.0300 0.1408 133ARG HN16576 9.565 6.192 5.502 -0.6020 0.1336 -1.7298 133ARG CA16577 9.652 6.032 5.419 0.2125 0.3225 0.4459 133ARG HA16578 9.753 5.995 5.424 -0.1678 -0.7437 0.4992 133ARG CB16579 9.568 5.956 5.519 -0.0162 0.3745 -0.0333 133ARG HB116580 9.555 5.853 5.478 0.6813 0.3494 -0.1921 133ARG HB216581 9.461 5.985 5.522 -0.3638 -0.8372 -0.2637 133ARG CG16582 9.617 5.959 5.661 0.3695 0.0178 0.8157 133ARG HG116583 9.538 5.905 5.718 0.0527 0.7607 1.0848 133ARG HG216584 9.617 6.060 5.707 -1.9153 0.1915 0.5361 133ARG CD16585 9.760 5.899 5.686 0.0683 0.7036 0.1288 133ARG HD116586 9.780 5.880 5.794 -0.3651 -0.7433 -0.0183 133ARG HD216587 9.843 5.964 5.652 -0.2537 -0.1821 -2.5981 133ARG NE16588 9.758 5.768 5.617 0.4236 -0.1813 0.3087 133ARG HE16589 9.677 5.711 5.605 0.2287 -0.7203 3.2761 133ARG CZ16590 9.873 5.703 5.605 -0.4492 -0.2719 0.1507 133ARG NH116591 9.983 5.731 5.665 0.2770 -0.0400 -0.3870 133ARG HH1116592 9.995 5.827 5.688 -0.9590 0.1604 -0.4646 133ARG HH1216593 10.058 5.666 5.656 -1.4642 -2.6010 1.6808 133ARG NH216594 9.870 5.588 5.542 -0.1250 1.1458 0.3636 133ARG HH2116595 9.781 5.562 5.505 0.3289 0.2932 -0.1591 133ARG HH2216596 9.942 5.520 5.554 -0.1659 0.8514 -0.9339 133ARG C16597 9.591 6.023 5.276 -0.5109 0.0935 -0.3120 133ARG O16598 9.473 6.054 5.264 0.0473 -0.1173 0.6479 134PRO N16599 9.658 5.983 5.175 0.0728 -0.3756 0.0802 134PRO CD16600 9.800 5.934 5.176 0.5488 -0.4160 -0.5858 134PRO HD116601 9.792 5.853 5.252 -1.1400 -1.0507 -1.3891 134PRO HD216602 9.874 6.012 5.205 0.6970 -0.9525 0.5203 134PRO CA16603 9.610 5.988 5.038 -0.5334 0.0432 -0.2619 134PRO HA16604 9.571 6.087 5.019 0.6966 0.6419 0.2152 134PRO CB16605 9.734 5.967 4.952 -0.8262 0.1508 -0.3199 134PRO HB116606 9.782 6.064 4.929 0.6100 0.2271 2.5666 134PRO HB216607 9.720 5.919 4.853 -0.3313 -1.4120 0.3331 134PRO CG16608 9.830 5.878 5.038 0.1711 0.1163 1.3672 134PRO HG116609 9.800 5.771 5.035 3.0770 -0.7581 -0.8689 134PRO HG216610 9.936 5.883 5.004 -0.9440 -1.8502 -3.0451 134PRO C16611 9.504 5.892 5.001 -0.0797 -0.0203 -0.5840 134PRO O16612 9.415 5.925 4.923 -0.0951 0.4450 -0.0923 135VAL N16613 9.510 5.765 5.046 -1.0503 -0.0305 0.3551 135VAL HN16614 9.558 5.739 5.130 -2.0106 1.5786 1.4469 135VAL CA16615 9.423 5.660 4.991 -0.5051 0.1125 -0.3574 135VAL HA16616 9.394 5.686 4.890 -1.8265 -2.7633 -0.8103 135VAL CB16617 9.473 5.516 4.981 -0.0682 0.0702 -0.5731 135VAL HB16618 9.503 5.486 5.083 -0.0236 -0.1350 -0.6446 135VAL CG116619 9.365 5.418 4.931 0.6780 -0.0402 -0.0337 135VAL HG1116620 9.276 5.408 4.997 0.2942 2.2382 -0.1219 135VAL HG1216621 9.426 5.325 4.932 5.6820 2.8504 0.2077 135VAL HG1316622 9.340 5.436 4.825 -1.5872 -2.9097 -0.1266 135VAL CG216623 9.603 5.512 4.894 1.0185 -0.2188 0.3230 135VAL HG2116624 9.582 5.530 4.786 -1.6399 -0.0648 0.7875 135VAL HG2216625 9.660 5.418 4.899 0.2190 -0.8465 -1.3233 135VAL HG2316626 9.661 5.606 4.907 1.2345 -0.4886 1.3902 135VAL C16627 9.295 5.668 5.074 0.4244 0.3449 0.1367 135VAL O16628 9.187 5.649 5.025 -0.3475 0.0004 0.1118 136ALA N16629 9.302 5.711 5.199 -0.0517 0.6155 0.1713 136ALA HN16630 9.390 5.723 5.245 0.8805 1.0803 -1.6243 136ALA CA16631 9.186 5.748 5.276 -0.5949 0.1778 0.8275 136ALA HA16632 9.127 5.658 5.271 -0.2708 0.0509 -1.9922 136ALA CB16633 9.220 5.780 5.417 0.0334 -0.0423 -0.7838 136ALA HB116634 9.267 5.700 5.478 -2.5411 -0.6668 0.5070 136ALA HB216635 9.127 5.813 5.468 1.3302 -0.9288 2.3600 136ALA HB316636 9.278 5.874 5.421 -0.7091 0.5547 -2.7646 136ALA C16637 9.102 5.861 5.208 0.1066 0.1235 -0.9906 136ALA O16638 8.981 5.846 5.198 1.2120 0.4976 -0.2730 137ASN N16639 9.165 5.972 5.160 0.7469 -0.0374 -0.9470 137ASN HN16640 9.263 5.991 5.166 0.5028 0.9449 0.3495 137ASN CA16641 9.088 6.068 5.087 0.0160 -0.2170 -0.8375 137ASN HA16642 9.016 6.113 5.154 0.3637 -0.4313 -0.3115 137ASN CB16643 9.181 6.188 5.061 -0.1079 0.2921 0.3925 137ASN HB116644 9.262 6.160 4.990 -3.0345 -0.1349 -3.0740 137ASN HB216645 9.229 6.227 5.153 1.6086 0.1025 -0.3715 137ASN CG16646 9.115 6.305 4.990 -0.1920 -0.4813 0.1755 137ASN OD116647 9.157 6.359 4.887 0.1081 -0.4051 -0.4636 137ASN ND216648 9.008 6.357 5.052 0.5815 -0.8448 -0.9252 137ASN HD2116649 8.975 6.449 5.033 -0.5196 -0.5175 2.1031 137ASN HD2216650 8.952 6.308 5.119 -1.5695 -0.9882 -2.6988 137ASN C16651 9.025 6.022 4.957 0.1868 0.7904 -0.0217 137ASN O16652 8.906 6.051 4.936 -0.1082 0.2680 -0.0487 138ALA N16653 9.088 5.938 4.871 0.0484 -0.7671 0.1219 138ALA HN16654 9.182 5.912 4.894 0.5329 0.1343 -0.7765 138ALA CA16655 9.028 5.890 4.746 -0.0263 -0.3832 0.3800 138ALA HA16656 8.991 5.972 4.685 0.5043 0.3124 0.9771 138ALA CB16657 9.126 5.817 4.653 0.0017 0.6448 0.6619 138ALA HB116658 9.211 5.884 4.626 0.0609 -0.1310 -1.1975 138ALA HB216659 9.078 5.798 4.555 2.7713 -1.0672 -0.4927 138ALA HB316660 9.166 5.723 4.697 0.2057 0.3958 -0.0320 138ALA C16661 8.913 5.786 4.762 -0.3368 -0.5371 -0.0433 138ALA O16662 8.812 5.793 4.696 1.0113 0.1418 -0.5638 139ARG N16663 8.930 5.708 4.869 0.6502 -0.2673 0.0505 139ARG HN16664 9.012 5.704 4.925 0.9318 1.8273 -0.1309 139ARG CA16665 8.822 5.619 4.909 0.7799 -0.1832 0.7039 139ARG HA16666 8.793 5.568 4.818 -1.6887 1.7167 0.3264 139ARG CB16667 8.873 5.523 5.024 -0.6495 -0.0712 -0.1983 139ARG HB116668 8.783 5.489 5.080 -0.7076 0.7729 0.2366 139ARG HB216669 8.929 5.593 5.090 -0.2314 0.2215 -0.8604 139ARG CG16670 8.956 5.405 4.982 0.1375 -0.3846 0.1028 139ARG HG116671 9.047 5.428 4.924 0.0058 -1.3733 -0.5241 139ARG HG216672 8.903 5.350 4.902 -1.3410 1.4706 -0.2608 139ARG CD16673 8.994 5.318 5.102 -0.4169 0.3583 -0.9058 139ARG HD116674 8.901 5.300 5.160 1.5449 -1.7593 1.7939 139ARG HD216675 9.065 5.359 5.176 1.5164 -0.2874 -2.3360 139ARG NE16676 9.040 5.195 5.052 0.4417 0.5672 0.2506 139ARG HE16677 8.980 5.171 4.975 -1.2041 -0.5064 1.7930 139ARG CZ16678 9.161 5.145 5.045 0.0632 0.1336 0.3664 139ARG NH116679 9.264 5.179 5.116 -0.7300 -0.4605 0.4726 139ARG HH1116680 9.251 5.247 5.189 -1.0456 0.2970 -0.2724 139ARG HH1216681 9.332 5.107 5.126 -0.1022 0.0690 0.0087 139ARG NH216682 9.179 5.050 4.952 -0.3067 -0.0018 -0.3034 139ARG HH2116683 9.105 5.025 4.890 -2.3923 0.5909 1.8320 139ARG HH2216684 9.276 5.026 4.939 -0.6607 -2.1890 0.7223 139ARG C16685 8.700 5.690 4.959 0.2332 -0.5899 -0.2632 139ARG O16686 8.592 5.648 4.938 -0.0903 0.4306 -0.5096 140LEU N16687 8.716 5.807 5.029 -0.0498 0.2792 0.2945 140LEU HN16688 8.805 5.837 5.064 -0.3741 0.0145 1.3668 140LEU CA16689 8.597 5.879 5.076 -1.0450 -0.1306 0.5366 140LEU HA16690 8.514 5.811 5.086 -1.1420 0.2142 2.6014 140LEU CB16691 8.608 5.925 5.221 0.4579 0.4544 0.0093 140LEU HB116692 8.514 5.973 5.253 0.0816 1.0825 -1.9197 140LEU HB216693 8.686 6.004 5.229 0.1716 0.8984 -1.3528 140LEU CG16694 8.643 5.823 5.332 -0.1278 -0.0073 0.6611 140LEU HG16695 8.749 5.793 5.321 -0.5525 -0.7210 -2.1499 140LEU CD116696 8.618 5.875 5.475 -0.2295 -0.5643 0.3180 140LEU HD1116697 8.657 5.977 5.495 -0.3975 -0.5127 0.3789 140LEU HD1216698 8.668 5.797 5.536 0.1889 1.1405 2.2932 140LEU HD1316699 8.510 5.872 5.501 -0.6570 3.0269 -0.5257 140LEU CD216700 8.576 5.685 5.317 -0.2123 -0.3330 -0.3509 140LEU HD2116701 8.603 5.625 5.407 -0.2311 -2.0271 -1.4188 140LEU HD2216702 8.613 5.631 5.227 -1.3527 -2.4186 0.3456 140LEU HD2316703 8.465 5.690 5.311 -0.1692 -1.2450 -3.3225 140LEU C16704 8.551 5.991 4.991 -0.0249 1.0240 -0.2546 140LEU O16705 8.439 6.043 5.008 0.1752 0.6470 -0.0089 141ARG N16706 8.621 6.025 4.891 0.3166 -0.0375 0.0503 141ARG HN16707 8.717 6.001 4.881 0.3582 0.3354 -0.5250 141ARG CA16708 8.576 6.104 4.780 0.0064 0.2966 0.6515 141ARG HA16709 8.526 6.191 4.820 -1.0025 0.6856 -1.3499 141ARG CB16710 8.693 6.155 4.697 0.4041 -0.0850 0.1254 141ARG HB116711 8.766 6.073 4.680 1.2214 0.5875 0.2963 141ARG HB216712 8.743 6.234 4.759 1.9804 0.6900 -1.9996 141ARG CG16713 8.661 6.224 4.564 0.0939 -0.0574 -0.3305 141ARG HG116714 8.744 6.296 4.547 -0.8433 0.7034 -1.9635 141ARG HG216715 8.565 6.279 4.570 -0.6113 -1.1385 -1.2758 141ARG CD16716 8.648 6.132 4.435 0.4846 0.0288 -0.0972 141ARG HD116717 8.634 6.183 4.337 -0.8112 1.0668 0.6087 141ARG HD216718 8.572 6.052 4.448 1.3436 -0.7892 0.0198 141ARG NE16719 8.776 6.069 4.411 -0.2116 0.4217 0.1039 141ARG HE16720 8.859 6.108 4.451 1.3913 -1.3098 -1.3132 141ARG CZ16721 8.797 5.965 4.331 -0.8194 0.0358 0.0850 141ARG NH116722 8.704 5.895 4.281 0.4029 -0.4606 -0.3092 141ARG HH1116723 8.616 5.932 4.311 2.0854 3.3672 0.4550 141ARG HH1216724 8.712 5.819 4.216 -0.6207 -0.6847 -0.1978 141ARG NH216725 8.928 5.937 4.314 -0.3360 0.9500 0.6155 141ARG HH2116726 8.995 5.991 4.365 -0.4725 -0.6468 2.6527 141ARG HH2216727 8.953 5.854 4.264 -1.5419 1.9639 -1.8314 141ARG C16728 8.480 6.036 4.697 0.6535 0.3455 0.0305 141ARG O16729 8.380 6.081 4.638 -0.0164 0.1609 0.0620 142LEU N16730 8.511 5.904 4.681 0.7120 0.1088 0.1279 142LEU HN16731 8.595 5.878 4.728 1.1566 0.3176 -0.5321 142LEU CA16732 8.428 5.809 4.603 -0.5996 -0.2923 -0.0473 142LEU HA16733 8.411 5.858 4.508 0.3208 0.0182 -0.0606 142LEU CB16734 8.523 5.691 4.569 -0.1205 0.3394 -0.4831 142LEU HB116735 8.563 5.661 4.668 2.1441 -0.6142 -1.6210 142LEU HB216736 8.607 5.728 4.508 1.1416 -2.3445 -0.5059 142LEU CG16737 8.454 5.577 4.490 -0.1214 0.4864 -0.2078 142LEU HG16738 8.357 5.541 4.532 0.6094 -0.2077 0.9446 142LEU CD116739 8.426 5.625 4.347 0.1918 -0.3595 0.2540 142LEU HD1116740 8.525 5.657 4.307 -0.0164 -0.2814 -0.2121 142LEU HD1216741 8.358 5.713 4.349 0.4741 -0.1578 1.0683 142LEU HD1316742 8.386 5.540 4.288 -0.9823 1.4866 -1.7988 142LEU CD216743 8.539 5.449 4.498 0.4973 0.2209 0.3030 142LEU HD2116744 8.485 5.367 4.448 1.0914 0.4330 -0.7050 142LEU HD2216745 8.563 5.413 4.601 0.3665 -0.1127 0.2179 142LEU HD2316746 8.636 5.462 4.446 0.3543 -0.0649 -0.0380 142LEU C16747 8.301 5.761 4.665 -0.2714 -0.3111 -0.2891 142LEU O16748 8.194 5.758 4.606 -0.6095 0.3560 -0.4361 143ARG N16749 8.306 5.725 4.794 -0.1837 -0.2440 -0.6367 143ARG HN16750 8.386 5.725 4.853 -1.3757 3.1185 1.2730 143ARG CA16751 8.187 5.696 4.869 -0.0437 -0.7234 -0.3896 143ARG HA16752 8.114 5.770 4.839 -1.0718 -0.2731 2.8621 143ARG CB16753 8.152 5.548 4.855 -0.5736 -0.1884 -0.6065 143ARG HB116754 8.081 5.546 4.769 -1.9193 -0.6568 0.4842 143ARG HB216755 8.099 5.513 4.945 0.8687 -2.3677 -0.5448 143ARG CG16756 8.264 5.449 4.820 -0.3222 0.2249 -0.4154 143ARG HG116757 8.358 5.465 4.877 -0.9685 2.9712 0.0340 143ARG HG216758 8.286 5.469 4.713 -0.7740 -2.0225 -0.9819 143ARG CD16759 8.213 5.303 4.817 -0.3131 0.4843 -0.4830 143ARG HD116760 8.256 5.241 4.736 -0.6366 -1.5602 0.8096 143ARG HD216761 8.102 5.296 4.812 -0.1559 -3.7105 -1.2676 143ARG NE16762 8.236 5.243 4.950 -0.0038 0.5736 0.0694 143ARG HE16763 8.221 5.304 5.028 1.7703 0.9707 0.1215 143ARG CZ16764 8.219 5.117 4.980 -0.2446 0.0289 0.2719 143ARG NH116765 8.201 5.022 4.892 0.1182 0.7269 0.3457 143ARG HH1116766 8.182 5.041 4.796 1.3149 -3.2847 -0.8801 143ARG HH1216767 8.177 4.928 4.918 -0.2950 -0.3761 -3.4005 143ARG NH216768 8.219 5.077 5.106 0.0522 0.9957 0.3037 143ARG HH2116769 8.228 5.146 5.178 1.2510 0.2430 0.9089 143ARG HH2216770 8.221 4.977 5.113 -0.0376 1.0180 0.6841 143ARG C16771 8.208 5.724 5.022 0.2702 0.6992 0.0274 143ARG O16772 8.319 5.685 5.076 0.4714 -0.2650 -0.2603 144VAL N16773 8.113 5.781 5.092 -0.1910 0.4001 -0.2312 144VAL HN16774 8.027 5.808 5.049 -0.9710 -0.3605 0.7814 144VAL CA16775 8.099 5.772 5.238 -0.2185 -0.1342 0.4293 144VAL HA16776 8.133 5.675 5.270 0.3163 -0.2066 -0.3258 144VAL CB16777 8.171 5.889 5.309 -0.5301 -0.3734 -0.3104 144VAL HB16778 8.261 5.908 5.248 -1.4859 1.3035 -1.2673 144VAL CG116779 8.087 6.023 5.331 -0.3542 -0.3701 0.0532 144VAL HG1116780 8.039 6.045 5.233 -1.4187 -1.2467 0.3642 144VAL HG1216781 8.149 6.114 5.347 -0.1281 -0.7601 1.5121 144VAL HG1316782 8.007 6.022 5.408 -0.5590 -0.4114 -0.1606 144VAL CG216783 8.215 5.830 5.446 0.5928 0.1725 -0.5199 144VAL HG2116784 8.241 5.905 5.524 -0.9777 -1.0792 1.2984 144VAL HG2216785 8.295 5.753 5.443 -0.1564 -0.6010 -1.4032 144VAL HG2316786 8.121 5.790 5.489 0.1946 0.1660 -1.3729 144VAL C16787 7.949 5.773 5.256 0.5400 0.4886 -0.2451 144VAL O16788 7.877 5.848 5.194 0.4839 0.6168 -0.1356 145SER N16789 7.897 5.680 5.337 0.0182 0.4125 -0.6187 145SER HN16790 7.938 5.608 5.393 -0.5216 1.1352 0.7554 145SER CA16791 7.755 5.690 5.374 -0.1697 0.4481 -0.2025 145SER HA16792 7.721 5.792 5.383 -2.4568 -0.0799 -1.9752 145SER CB16793 7.663 5.598 5.287 0.1514 0.0587 0.1998 145SER HB116794 7.693 5.491 5.294 0.3015 0.1127 0.3685 145SER HB216795 7.677 5.631 5.181 3.2614 0.6157 0.6880 145SER OG16796 7.524 5.605 5.317 0.6463 -0.3217 0.0911 145SER HG116797 7.508 5.524 5.366 -1.1621 0.5053 0.9972 145SER C16798 7.748 5.645 5.520 -0.0214 0.8965 -0.4725 145SER O16799 7.836 5.568 5.569 -0.5348 -0.1067 0.6555 146GLY N16800 7.634 5.674 5.583 0.2137 0.3321 0.4484 146GLY HN16801 7.579 5.734 5.526 2.7781 0.6893 -1.8231 146GLY CA16802 7.592 5.626 5.713 0.0598 0.3488 0.6476 146GLY HA116803 7.620 5.523 5.729 1.2620 0.6982 0.8811 146GLY HA216804 7.484 5.629 5.713 -0.1255 -2.5032 -1.0846 146GLY C16805 7.642 5.692 5.840 0.0689 0.4909 -0.3228 146GLY O16806 7.741 5.760 5.842 -0.2603 0.3537 0.6089 147ALA N16807 7.578 5.675 5.957 -0.8783 0.0502 0.8253 147ALA HN16808 7.491 5.627 5.956 -1.4743 1.1178 0.2675 147ALA CA16809 7.619 5.730 6.084 0.1197 0.2404 -0.2611 147ALA HA16810 7.698 5.801 6.065 1.2408 -0.6032 1.1076 147ALA CB16811 7.497 5.801 6.141 -0.8324 -0.0482 -0.4053 147ALA HB116812 7.443 5.857 6.062 0.1664 1.4706 -0.0567 147ALA HB216813 7.530 5.864 6.226 1.4027 -0.9877 -0.5186 147ALA HB316814 7.428 5.727 6.186 0.6951 0.4359 3.0676 147ALA C16815 7.684 5.627 6.177 -0.0509 0.2573 0.3388 147ALA O16816 7.686 5.644 6.298 0.2360 0.0058 -0.1160 148VAL N16817 7.722 5.510 6.123 0.6558 0.0518 0.5926 148VAL HN16818 7.719 5.500 6.024 3.0232 -2.4542 0.6804 148VAL CA16819 7.769 5.397 6.190 -0.3772 -0.1882 -0.1270 148VAL HA16820 7.694 5.359 6.258 0.3113 0.1951 0.8615 148VAL CB16821 7.796 5.285 6.093 -0.3177 0.2290 -0.2224 148VAL HB16822 7.878 5.307 6.022 0.9050 -1.3590 0.6404 148VAL CG116823 7.847 5.165 6.173 -0.4287 -0.0906 0.4071 148VAL HG1116824 7.951 5.179 6.211 0.3235 -2.4540 -0.5854 148VAL HG1216825 7.842 5.071 6.114 2.4645 -1.4395 2.0933 148VAL HG1316826 7.795 5.139 6.267 -0.7861 -1.5399 -0.1559 148VAL CG216827 7.659 5.248 6.025 -0.2637 0.1114 -0.2283 148VAL HG2116828 7.596 5.332 5.988 0.3452 1.5412 1.8214 148VAL HG2216829 7.591 5.208 6.103 -2.0756 2.4914 -0.4876 148VAL HG2316830 7.676 5.174 5.943 1.7967 0.5648 -0.2744 148VAL C16831 7.901 5.426 6.271 0.0391 0.8942 -0.2756 148VAL O16832 7.907 5.381 6.387 0.2162 -0.0754 -0.2367 149ALA N16833 7.996 5.507 6.228 -0.6724 -0.1788 -0.0481 149ALA HN16834 8.000 5.539 6.133 -1.8591 1.4486 0.4193 149ALA CA16835 8.120 5.548 6.303 0.4603 0.0437 -0.1993 149ALA HA16836 8.167 5.452 6.321 2.3407 0.6696 -1.5166 149ALA CB16837 8.211 5.644 6.230 -0.2616 0.3732 -0.0091 149ALA HB116838 8.245 5.590 6.139 -0.4931 2.0100 -1.1293 149ALA HB216839 8.300 5.684 6.283 0.7563 -0.9161 -0.7079 149ALA HB316840 8.150 5.733 6.202 0.8584 1.0300 -0.4062 149ALA C16841 8.082 5.614 6.441 0.9818 0.3778 -0.3843 149ALA O16842 8.124 5.579 6.549 -0.2375 -0.5737 0.3483 150THR N16843 7.991 5.714 6.440 -0.4078 -0.7208 -0.1131 150THR HN16844 7.943 5.738 6.356 1.1368 -0.3105 -0.9148 150THR CA16845 7.933 5.787 6.556 -0.2832 0.8649 0.4758 150THR HA16846 8.020 5.803 6.618 0.2793 -0.8318 0.1955 150THR CB16847 7.864 5.913 6.521 -1.0396 0.4746 -0.1805 150THR HB16848 7.803 5.957 6.603 -0.9218 4.0611 -1.8359 150THR OG116849 7.784 5.892 6.409 0.2080 0.3243 -0.1259 150THR HG116850 7.698 5.856 6.431 -0.4876 1.0738 -1.5071 150THR CG216851 7.970 6.011 6.471 0.0487 0.7178 -0.4445 150THR HG2116852 7.922 6.109 6.453 0.6358 1.2948 1.0289 150THR HG2216853 8.015 5.970 6.377 -0.2085 -1.4063 0.3146 150THR HG2316854 8.044 6.023 6.553 0.2050 0.9408 -0.6143 150THR C16855 7.843 5.691 6.641 0.5182 -0.1895 -0.1874 150THR O16856 7.864 5.693 6.762 1.1862 -0.2785 -0.4325 151ALA N16857 7.765 5.606 6.582 -0.6697 0.6919 0.1130 151ALA HN16858 7.741 5.608 6.485 -1.8923 -0.0453 0.3832 151ALA CA16859 7.688 5.509 6.651 -0.3692 0.5392 0.9063 151ALA HA16860 7.635 5.570 6.722 -0.6052 0.3494 0.8932 151ALA CB16861 7.602 5.419 6.559 0.2256 0.0794 -0.4364 151ALA HB116862 7.664 5.347 6.500 0.1530 1.0684 -1.7577 151ALA HB216863 7.563 5.479 6.475 -1.1404 0.0397 0.1570 151ALA HB316864 7.526 5.366 6.619 0.3491 -0.2198 -0.5389 151ALA C16865 7.772 5.415 6.732 0.4082 -0.0969 -0.4317 151ALA O16866 7.738 5.385 6.849 0.8024 0.5940 0.0775 152VAL N16867 7.894 5.367 6.680 -0.2599 -0.0561 0.0758 152VAL HN16868 7.918 5.397 6.588 -1.5698 1.1847 0.1064 152VAL CA16869 7.992 5.299 6.769 0.5217 -0.2381 0.0690 152VAL HA16870 7.938 5.218 6.817 1.4594 -1.6418 -1.1412 152VAL CB16871 8.099 5.238 6.676 -0.3911 -0.4177 -0.4612 152VAL HB16872 8.137 5.328 6.623 0.1951 0.2593 1.0491 152VAL CG116873 8.218 5.176 6.754 0.3826 -0.2106 0.2201 152VAL HG1116874 8.188 5.078 6.796 2.1080 -0.0783 1.8859 152VAL HG1216875 8.251 5.243 6.836 -1.9791 1.3792 -0.0327 152VAL HG1316876 8.301 5.151 6.685 0.3225 4.2109 -1.7956 152VAL CG216877 8.038 5.126 6.590 0.1934 -0.0100 -0.6744 152VAL HG2116878 8.113 5.086 6.518 0.9799 2.1584 -1.1653 152VAL HG2216879 7.954 5.168 6.529 -0.3378 -2.5256 -1.8184 152VAL HG2316880 7.993 5.044 6.649 -1.7533 1.1675 -0.4409 152VAL C16881 8.049 5.384 6.880 0.0020 -0.2591 0.2901 152VAL O16882 8.048 5.339 6.992 0.0146 0.0453 -0.2007 153LEU N16883 8.096 5.504 6.845 -0.1742 0.3390 0.2345 153LEU HN16884 8.099 5.522 6.747 1.8891 -3.1155 -0.5232 153LEU CA16885 8.146 5.604 6.948 0.5241 -0.2950 0.8217 153LEU HA16886 8.235 5.564 6.994 0.4682 1.5376 2.6580 153LEU CB16887 8.201 5.740 6.884 -0.4956 -0.0340 0.0737 153LEU HB116888 8.251 5.791 6.969 -0.7811 -0.4929 0.5208 153LEU HB216889 8.113 5.791 6.838 -0.1538 0.2157 -0.3147 153LEU CG16890 8.307 5.736 6.767 -0.3073 0.3103 -0.9886 153LEU HG16891 8.264 5.656 6.703 -0.7723 0.7874 -1.2749 153LEU CD116892 8.304 5.875 6.686 -0.5412 -0.1706 -0.3060 153LEU HD1116893 8.396 5.883 6.624 0.3843 1.2376 1.1759 153LEU HD1216894 8.320 5.960 6.755 -0.0406 -1.5567 1.3583 153LEU HD1316895 8.213 5.895 6.626 -1.7351 -0.9584 1.1660 153LEU CD216896 8.446 5.714 6.828 0.4908 -0.5941 -0.1391 153LEU HD2116897 8.516 5.696 6.744 2.1842 -0.7080 1.2293 153LEU HD2216898 8.443 5.623 6.893 -2.1389 -0.6137 -0.1742 153LEU HD2316899 8.479 5.805 6.883 -1.8670 0.0693 0.2986 153LEU C16900 8.056 5.647 7.062 0.0564 0.0527 0.0691 153LEU O16901 8.100 5.654 7.175 -0.1351 -0.1013 -0.1294 154TRP N16902 7.917 5.662 7.039 0.2689 -0.1391 -0.4221 154TRP HN16903 7.885 5.655 6.945 -2.6593 -2.9277 0.5894 154TRP CA16904 7.814 5.665 7.143 0.3509 -0.1707 0.0877 154TRP HA16905 7.852 5.742 7.209 -4.3600 1.2436 1.5469 154TRP CB16906 7.669 5.691 7.090 0.7733 -0.1834 0.4183 154TRP HB116907 7.645 5.598 7.036 1.9458 0.2671 -0.9613 154TRP HB216908 7.676 5.772 7.014 -3.5701 -0.3164 -0.3256 154TRP CG16909 7.575 5.736 7.194 0.8082 -0.2385 -0.5737 154TRP CD116910 7.549 5.867 7.234 -0.0852 -0.2886 0.7207 154TRP HD116911 7.589 5.955 7.185 0.9398 -1.1473 -0.0394 154TRP NE116912 7.475 5.855 7.354 0.7088 -0.2659 0.1398 154TRP HE116913 7.415 5.920 7.397 -3.4231 -1.7847 -2.6748 154TRP CE216914 7.451 5.728 7.385 0.3092 -0.1325 -0.3856 154TRP CD216915 7.510 5.648 7.289 -0.3442 0.7096 0.6940 154TRP CE316916 7.492 5.510 7.289 0.6057 0.3097 -0.1671 154TRP HE316917 7.533 5.455 7.206 1.4582 -1.3202 1.2734 154TRP CZ316918 7.408 5.453 7.389 -0.2346 0.2920 0.5638 154TRP HZ316919 7.387 5.348 7.390 -0.3189 0.3097 0.8934 154TRP CZ216920 7.379 5.673 7.491 0.1001 0.0082 -0.1554 154TRP HZ216921 7.311 5.727 7.555 0.6925 0.4403 0.1127 154TRP CH216922 7.353 5.535 7.484 0.4786 0.0618 -0.4340 154TRP HH216923 7.282 5.491 7.551 2.0662 -1.2550 0.4601 154TRP C16924 7.814 5.529 7.232 -0.2535 -0.2163 0.0736 154TRP O16925 7.816 5.535 7.355 -0.5379 -0.1444 0.3957 155VAL N16926 7.837 5.409 7.175 0.1113 -1.1902 0.9249 155VAL HN16927 7.845 5.396 7.076 1.0550 1.5512 0.5347 155VAL CA16928 7.839 5.285 7.244 0.0792 -0.1607 -0.6696 155VAL HA16929 7.762 5.294 7.319 2.1923 2.0472 1.4089 155VAL CB16930 7.818 5.172 7.148 -0.0490 -0.1865 -0.3760 155VAL HB16931 7.889 5.181 7.062 -1.5069 -1.2057 -1.7472 155VAL CG116932 7.868 5.036 7.208 -0.7008 -0.1150 -1.0200 155VAL HG1116933 7.853 5.026 7.318 -2.8893 0.8168 -1.1706 155VAL HG1216934 7.968 5.013 7.167 -0.9177 1.0819 -2.3211 155VAL HG1316935 7.811 4.954 7.158 2.0024 -2.3366 -0.6889 155VAL CG216936 7.666 5.171 7.104 0.1959 -0.4292 0.3762 155VAL HG2116937 7.605 5.144 7.193 2.2948 1.6218 2.5758 155VAL HG2216938 7.655 5.095 7.024 -0.6094 0.4690 -0.3871 155VAL HG2316939 7.636 5.272 7.069 -1.2058 0.3419 3.4220 155VAL C16940 7.966 5.265 7.336 -0.2425 0.3862 -0.4677 155VAL O16941 7.962 5.210 7.448 -0.0307 0.2440 0.9135 156LEU N16942 8.081 5.320 7.288 0.1063 0.3969 0.3211 156LEU HN16943 8.080 5.364 7.199 2.3359 -0.8809 -0.4121 156LEU CA16944 8.204 5.338 7.365 0.0835 0.1560 1.5489 156LEU HA16945 8.229 5.243 7.408 -3.6756 -0.8457 1.8468 156LEU CB16946 8.322 5.384 7.274 -0.6037 0.4388 0.0824 156LEU HB116947 8.401 5.438 7.331 0.5666 1.0013 -1.9529 156LEU HB216948 8.270 5.452 7.203 0.1886 0.9705 -0.0050 156LEU CG16949 8.396 5.280 7.192 0.5864 0.3976 -0.4648 156LEU HG16950 8.324 5.209 7.145 0.4549 1.1864 -1.4864 156LEU CD116951 8.465 5.341 7.064 0.2459 -1.0274 0.0896 156LEU HD1116952 8.534 5.269 7.015 0.9305 -1.0221 1.0343 156LEU HD1216953 8.529 5.429 7.088 0.3244 0.0898 -3.5897 156LEU HD1316954 8.395 5.378 6.985 0.4898 -1.6349 -0.4207 156LEU CD216955 8.502 5.201 7.273 0.0503 0.2641 -0.0607 156LEU HD2116956 8.572 5.273 7.321 0.9084 0.1400 -1.0784 156LEU HD2216957 8.557 5.131 7.206 -2.1070 1.0483 -2.8958 156LEU HD2316958 8.459 5.154 7.363 1.2201 -0.1366 0.3057 156LEU C16959 8.189 5.437 7.480 0.0321 -0.0867 -0.0245 156LEU O16960 8.229 5.407 7.590 -0.3046 -0.4604 0.1955 157ALA N16961 8.131 5.555 7.454 -0.8136 -0.8886 0.0646 157ALA HN16962 8.107 5.579 7.361 0.6999 1.7424 0.2700 157ALA CA16963 8.104 5.652 7.553 -0.3448 -0.0375 -0.4488 157ALA HA16964 8.192 5.677 7.611 -0.6257 0.5544 -0.2705 157ALA CB16965 8.044 5.782 7.497 0.7534 0.0706 0.7010 157ALA HB116966 7.943 5.766 7.454 1.2114 1.2578 -0.8739 157ALA HB216967 8.114 5.807 7.415 1.2698 -1.0789 0.7661 157ALA HB316968 8.042 5.865 7.570 -1.0106 1.1907 -0.5421 157ALA C16969 8.005 5.596 7.657 0.0441 0.0557 -0.3052 157ALA O16970 8.031 5.617 7.770 0.2333 0.0790 -0.7347 158ALA N16971 7.888 5.530 7.622 0.0321 -0.6293 0.2809 158ALA HN16972 7.868 5.521 7.524 0.2629 0.4837 0.1175 158ALA CA16973 7.806 5.465 7.720 0.0329 -0.4470 -0.9220 158ALA HA16974 7.781 5.548 7.783 1.0450 -2.0324 1.7116 158ALA CB16975 7.678 5.417 7.653 -1.1961 0.1076 -0.1226 158ALA HB116976 7.693 5.322 7.598 2.7625 0.8090 -0.5729 158ALA HB216977 7.652 5.497 7.581 -1.5633 -1.8452 -2.2526 158ALA HB316978 7.598 5.405 7.729 0.8165 -0.1520 2.0876 158ALA C16979 7.868 5.353 7.800 0.4576 0.7909 -0.3307 158ALA O16980 7.847 5.341 7.921 0.0137 -0.2561 0.0413 159LEU N16981 7.951 5.268 7.731 -0.2229 -0.5379 0.5643 159LEU HN16982 7.966 5.277 7.633 -1.1156 -1.0771 0.3602 159LEU CA16983 8.042 5.163 7.794 0.4120 -0.8618 0.1114 159LEU HA16984 7.988 5.100 7.863 -1.1990 -1.1414 -1.3560 159LEU CB16985 8.092 5.067 7.681 0.0123 -0.1596 0.0951 159LEU HB116986 8.141 5.118 7.596 -1.4783 -0.1108 -0.7747 159LEU HB216987 8.002 5.022 7.633 -0.6538 -0.1796 1.3208 159LEU CG16988 8.197 4.957 7.729 -0.8609 -0.2101 0.0988 159LEU HG16989 8.277 5.008 7.787 -1.1181 0.3532 -0.0276 159LEU CD116990 8.125 4.848 7.812 -0.3958 0.2866 0.0919 159LEU HD1116991 8.196 4.769 7.843 1.6469 2.0513 0.1291 159LEU HD1216992 8.042 4.802 7.754 -0.8128 0.1312 0.8007 159LEU HD1316993 8.081 4.897 7.901 1.7333 3.2201 -0.3218 159LEU CD216994 8.282 4.899 7.612 -0.2420 0.3363 0.7928 159LEU HD2116995 8.368 4.836 7.643 0.0223 -0.2806 -1.0542 159LEU HD2216996 8.320 4.986 7.554 0.7059 0.5360 1.6898 159LEU HD2316997 8.222 4.831 7.547 0.9930 -0.0748 0.0586 159LEU C16998 8.151 5.224 7.883 0.2549 0.3506 0.6376 159LEU O16999 8.195 5.164 7.977 0.2790 -0.6059 0.2007 160LEU N17000 8.195 5.349 7.859 -0.5466 0.2008 -0.7882 160LEU HN17001 8.186 5.404 7.776 -0.8289 1.2647 -0.0772 160LEU CA17002 8.280 5.419 7.954 0.2236 -0.3179 -0.5137 160LEU HA17003 8.348 5.355 8.009 0.9571 0.0645 -0.9612 160LEU CB17004 8.370 5.529 7.888 -0.1037 0.1933 0.9550 160LEU HB117005 8.337 5.635 7.876 1.9965 0.8517 0.5329 160LEU HB217006 8.382 5.497 7.782 -1.5537 -0.7401 1.0502 160LEU CG17007 8.507 5.545 7.954 -0.1143 -0.3339 -0.8983 160LEU HG17008 8.485 5.557 8.062 -0.8323 -2.2824 -0.7877 160LEU CD117009 8.591 5.418 7.937 0.2293 0.5092 -0.3463 160LEU HD1117010 8.539 5.334 7.989 0.7630 1.1826 1.3622 160LEU HD1217011 8.690 5.416 7.988 -0.5818 -2.5907 1.3955 160LEU HD1317012 8.597 5.395 7.829 -2.9984 -3.3045 0.0556 160LEU CD217013 8.587 5.665 7.892 0.0504 0.5760 -0.5860 160LEU HD2117014 8.696 5.660 7.914 -0.4119 2.1339 2.5892 160LEU HD2217015 8.549 5.763 7.928 -1.6483 0.9176 -3.0468 160LEU HD2317016 8.568 5.667 7.782 -0.2344 -1.6167 -0.6159 160LEU C17017 8.201 5.478 8.072 -0.3693 -0.3699 -0.9463 160LEU O17018 8.253 5.480 8.181 0.0948 -0.6246 -0.4718 161ALA N17019 8.074 5.523 8.051 -0.2310 0.3350 0.0345 161ALA HN17020 8.034 5.521 7.960 0.7319 -0.4606 -0.3942 161ALA CA17021 7.990 5.568 8.157 0.0759 0.7537 0.3257 161ALA HA17022 8.045 5.634 8.223 -1.1125 1.1173 0.9809 161ALA CB17023 7.879 5.648 8.095 0.3299 -0.1757 0.5066 161ALA HB117024 7.921 5.724 8.026 2.1715 -1.5072 0.0924 161ALA HB217025 7.828 5.698 8.180 -1.2158 0.1170 -0.5502 161ALA HB317026 7.812 5.578 8.040 0.3841 0.7827 -0.8140 161ALA C17027 7.941 5.459 8.256 -0.1998 -0.7722 -0.4333 161ALA O17028 7.928 5.484 8.377 0.1320 0.5237 0.2430 162MET N17029 7.907 5.345 8.209 0.1992 -0.3265 0.0340 162MET HN17030 7.913 5.333 8.110 -0.8761 -0.8877 0.0254 162MET CA17031 7.864 5.232 8.299 1.0013 -0.2027 -0.6212 162MET HA17032 7.777 5.274 8.348 1.9824 0.3017 0.7618 162MET CB17033 7.811 5.113 8.216 0.1240 -0.5092 -0.0306 162MET HB117034 7.795 5.023 8.278 -0.0014 -0.4634 0.0042 162MET HB217035 7.890 5.087 8.142 0.2401 -1.5572 0.4450 162MET CG17036 7.686 5.150 8.143 0.7814 0.4452 0.2585 162MET HG117037 7.664 5.065 8.075 1.2377 -0.9885 1.8420 162MET HG217038 7.685 5.249 8.093 1.3788 0.3981 0.1491 162MET SD17039 7.539 5.146 8.253 -0.2166 -0.5909 0.6023 162MET CE17040 7.432 5.220 8.120 -0.4279 -0.0707 -0.4195 162MET HE117041 7.449 5.328 8.103 -4.1065 0.8841 1.0518 162MET HE217042 7.326 5.207 8.152 0.1827 0.1389 1.8572 162MET HE317043 7.447 5.156 8.030 -1.6237 -0.7273 -0.1793 162MET C17044 7.941 5.179 8.418 -0.2320 0.2749 0.0398 162MET O17045 7.886 5.177 8.525 0.5196 -0.2713 0.7155 163PRO N17046 8.067 5.146 8.419 0.5701 -0.5393 0.1141 163PRO CD17047 8.141 5.123 8.291 0.3802 -0.2944 -0.1249 163PRO HD117048 8.150 5.215 8.228 -0.2951 1.4655 2.1971 163PRO HD217049 8.098 5.043 8.228 2.2225 0.0902 -1.9709 163PRO CA17050 8.141 5.104 8.536 0.2616 0.2839 0.0471 163PRO HA17051 8.087 5.029 8.591 1.5051 -0.2890 0.5221 163PRO CB17052 8.268 5.033 8.482 -0.2251 0.3530 -0.1413 163PRO HB117053 8.245 4.925 8.473 -1.4569 0.7277 -1.8811 163PRO HB217054 8.346 5.043 8.561 -1.2103 0.7355 0.8075 163PRO CG17055 8.285 5.094 8.346 0.8727 -0.6125 -0.0632 163PRO HG117056 8.331 5.195 8.355 0.0705 -0.3287 1.0732 163PRO HG217057 8.347 5.031 8.278 3.7607 1.8159 0.1191 163PRO C17058 8.166 5.211 8.636 0.0426 0.0256 -0.0582 163PRO O17059 8.167 5.176 8.754 -0.5085 0.3818 0.1722 164VAL N17060 8.187 5.335 8.591 -0.3719 -0.3727 -0.6164 164VAL HN17061 8.178 5.352 8.493 3.4119 2.6748 -0.6710 164VAL CA17062 8.217 5.458 8.663 -0.0537 -0.3114 -0.2874 164VAL HA17063 8.313 5.451 8.712 0.7144 3.7200 -0.8557 164VAL CB17064 8.255 5.571 8.563 -0.4328 -0.7134 -0.5229 164VAL HB17065 8.181 5.573 8.481 -0.5114 -1.2830 -0.4730 164VAL CG117066 8.269 5.712 8.626 -0.2272 0.3928 0.0539 164VAL HG1117067 8.172 5.760 8.653 -0.2375 0.7789 -0.6603 164VAL HG1217068 8.321 5.767 8.545 0.6081 -0.5919 -0.0984 164VAL HG1317069 8.333 5.708 8.717 0.5563 -1.5738 -0.5373 164VAL CG217070 8.395 5.533 8.501 -0.0751 -0.4617 -0.8666 164VAL HG2117071 8.469 5.539 8.584 -0.5125 0.8884 -0.5557 164VAL HG2217072 8.428 5.606 8.424 0.0942 0.1106 -0.2554 164VAL HG2317073 8.417 5.436 8.451 3.9295 0.4487 -1.2092 164VAL C17074 8.109 5.499 8.758 -0.1230 -0.5016 -0.0113 164VAL O17075 8.138 5.533 8.871 0.3212 0.3384 -0.0273 165MET N17076 7.982 5.488 8.715 -0.5236 0.5879 0.5082 165MET HN17077 7.974 5.473 8.617 1.2654 -0.6618 0.5290 165MET CA17078 7.868 5.538 8.784 0.4424 0.4598 0.4839 165MET HA17079 7.889 5.633 8.830 -2.6257 1.8433 -0.7217 165MET CB17080 7.743 5.558 8.693 -0.3788 0.2229 -0.3741 165MET HB117081 7.770 5.621 8.605 2.8682 0.9771 0.9965 165MET HB217082 7.668 5.596 8.765 1.2891 -1.3036 2.3123 165MET CG17083 7.694 5.432 8.619 -0.1520 -0.4418 0.1272 165MET HG117084 7.787 5.380 8.586 0.1054 -0.2493 0.5402 165MET HG217085 7.640 5.456 8.525 -1.1320 -0.0189 0.7853 165MET SD17086 7.588 5.331 8.722 -0.0925 0.0794 0.2401 165MET CE17087 7.554 5.203 8.593 0.2029 0.1507 1.0656 165MET HE117088 7.463 5.231 8.536 0.2326 -0.2958 0.7964 165MET HE217089 7.525 5.106 8.638 -1.3027 0.3287 0.5610 165MET HE317090 7.645 5.176 8.535 1.9009 -0.5806 3.8772 165MET C17091 7.829 5.459 8.906 0.4138 -0.6127 0.2441 165MET O17092 7.767 5.508 9.001 0.0463 -0.2966 -0.4308 166VAL N17093 7.867 5.332 8.913 0.2060 -0.2967 0.3883 166VAL HN17094 7.926 5.298 8.840 -0.8818 -1.5659 0.0435 166VAL CA17095 7.818 5.238 9.013 0.5125 -0.5211 -0.5261 166VAL HA17096 7.712 5.248 9.031 0.6936 0.9184 -0.1712 166VAL CB17097 7.864 5.095 8.983 0.0500 0.3148 -0.2071 166VAL HB17098 7.974 5.077 8.990 0.1043 0.7269 0.0607 166VAL CG117099 7.790 5.003 9.084 -0.5854 -0.2535 -0.3038 166VAL HG1117100 7.828 4.901 9.061 -0.0259 -0.1923 0.3227 166VAL HG1217101 7.680 5.021 9.075 -0.4501 0.3133 -0.9374 166VAL HG1317102 7.812 5.025 9.191 -0.4978 -1.0986 -0.1389 166VAL CG217103 7.807 5.052 8.844 0.7889 0.0498 -0.5146 166VAL HG2117104 7.823 4.942 8.837 0.9010 0.0765 -0.6829 166VAL HG2217105 7.860 5.102 8.760 1.8662 -0.9764 -0.4611 166VAL HG2317106 7.700 5.070 8.822 0.8642 -1.2344 -2.0808 166VAL C17107 7.892 5.283 9.148 -0.2316 0.4610 -1.2751 166VAL O17108 7.847 5.255 9.259 0.5953 0.1853 -0.7019 167LEU N17109 8.007 5.356 9.142 -0.0407 -0.0062 0.2135 167LEU HN17110 8.046 5.387 9.056 1.9577 -0.3228 0.9620 167LEU CA17111 8.090 5.408 9.252 0.2871 -0.0426 0.1796 167LEU HA17112 8.114 5.321 9.311 0.1054 0.5517 1.1576 167LEU CB17113 8.221 5.464 9.203 -0.1063 -0.4036 0.0545 167LEU HB117114 8.289 5.484 9.289 -0.0250 -0.3536 -0.0212 167LEU HB217115 8.202 5.551 9.137 -0.6718 -0.0057 0.7296 167LEU CG17116 8.301 5.360 9.122 0.1110 0.4608 0.0557 167LEU HG17117 8.235 5.322 9.041 -2.7075 0.3575 2.2291 167LEU CD117118 8.428 5.428 9.071 0.2458 -0.6627 0.5256 167LEU HD1117119 8.486 5.347 9.021 0.0623 -0.3899 -0.1263 167LEU HD1217120 8.476 5.474 9.161 -0.7395 -2.5634 2.1021 167LEU HD1317121 8.407 5.504 8.993 3.2216 2.6759 2.6747 167LEU CD217122 8.338 5.238 9.207 -0.6357 0.5827 -0.3176 167LEU HD2117123 8.375 5.264 9.308 1.0895 1.1234 -1.0538 167LEU HD2217124 8.409 5.177 9.148 -0.5320 1.5631 -1.2489 167LEU HD2317125 8.249 5.171 9.207 -1.7893 1.9683 -2.5177 167LEU C17126 8.016 5.510 9.345 -0.1107 -0.5699 -0.4516 167LEU O17127 8.047 5.533 9.465 -0.5644 0.0884 0.3344 168ARG N17128 7.914 5.572 9.280 -0.3110 0.4226 -0.4609 168ARG HN17129 7.886 5.555 9.186 1.7088 -1.7070 -0.7682 168ARG CA17130 7.837 5.677 9.345 0.7593 -0.4888 -0.1109 168ARG HA17131 7.904 5.755 9.377 1.6921 -0.0022 -2.9938 168ARG CB17132 7.748 5.748 9.241 0.0286 -0.1810 -0.0186 168ARG HB117133 7.679 5.820 9.291 1.0815 0.9900 -0.1964 168ARG HB217134 7.681 5.667 9.205 0.8625 -2.0156 2.3317 168ARG CG17135 7.813 5.834 9.134 -0.4309 -0.1857 -0.1531 168ARG HG117136 7.827 5.939 9.167 -0.3814 0.2848 -1.5732 168ARG HG217137 7.748 5.823 9.044 0.8594 -1.8760 -0.9442 168ARG CD17138 7.958 5.795 9.091 0.1338 1.7339 -0.6273 168ARG HD117139 7.970 5.709 9.021 0.9703 -0.1000 1.6002 168ARG HD217140 8.023 5.771 9.178 -2.5847 -0.6156 0.9568 168ARG NE17141 8.012 5.905 9.018 0.5354 -0.0510 -0.1456 168ARG HE17142 7.960 5.988 9.038 1.5487 -0.1476 3.6968 168ARG CZ17143 8.140 5.914 8.986 0.1713 0.3979 0.6380 168ARG NH117144 8.228 5.816 8.963 -0.1723 0.1398 -0.2000 168ARG HH1117145 8.307 5.849 8.912 0.1199 3.7739 2.1737 168ARG HH1217146 8.198 5.721 8.954 0.0991 0.0585 -0.2651 168ARG NH217147 8.187 6.036 8.960 -0.0211 0.6634 0.1022 168ARG HH2117148 8.125 6.110 8.988 -1.1648 -0.6000 1.0872 168ARG HH2217149 8.278 6.040 8.919 -0.5525 0.0443 -1.1846 168ARG C17150 7.745 5.629 9.451 -0.2398 0.3382 -0.3690 168ARG O17151 7.725 5.511 9.478 0.0919 0.0291 0.6673 169THR N17152 7.702 5.710 9.552 -0.4975 -0.5869 0.1341 169THR HN17153 7.723 5.807 9.557 0.0630 -0.6908 -0.1439 169THR CA17154 7.628 5.657 9.667 0.4191 -0.7849 -0.5110 169THR HA17155 7.544 5.594 9.641 -0.0916 -0.7373 0.9718 169THR CB17156 7.705 5.564 9.767 0.0480 0.3238 0.6016 169THR HB17157 7.744 5.478 9.709 1.9197 0.4341 1.6291 169THR OG117158 7.631 5.509 9.883 0.2882 -0.5917 0.6605 169THR HG117159 7.594 5.427 9.851 -0.8507 0.4514 -0.8977 169THR CG217160 7.827 5.644 9.827 0.4801 -0.3400 0.0001 169THR HG2117161 7.882 5.700 9.748 1.7379 -3.1515 -1.2732 169THR HG2217162 7.901 5.570 9.864 1.6882 -0.2186 -2.0406 169THR HG2317163 7.799 5.716 9.907 -3.2880 0.9515 -2.2511 169THR C17164 7.563 5.775 9.735 -0.8328 0.2304 -0.2146 169THR O17165 7.623 5.886 9.717 -0.3787 0.2633 0.4228 170THR N17166 7.451 5.771 9.811 0.3778 0.4562 -0.2757 170THR HN17167 7.398 5.686 9.808 -0.6576 1.1057 -1.0645 170THR CA17168 7.409 5.874 9.902 -0.3033 0.3563 0.4169 170THR HA17169 7.397 5.967 9.850 -2.3840 -0.5964 -0.9159 170THR CB17170 7.259 5.848 9.940 -0.1253 0.2401 0.5352 170THR HB17171 7.248 5.740 9.965 -1.3276 0.1291 -0.3695 170THR OG117172 7.172 5.873 9.830 0.7307 -0.3616 -0.3235 170THR HG117173 7.187 5.800 9.769 1.2863 0.7637 -1.5992 170THR CG217174 7.198 5.921 10.062 0.2033 -0.1926 0.5734 170THR HG2117175 7.103 5.871 10.091 -0.6458 2.0032 1.8455 170THR HG2217176 7.172 6.025 10.033 -1.0413 0.0818 2.5172 170THR HG2317177 7.260 5.935 10.153 1.5346 1.9363 -0.5726 170THR C17178 7.499 5.895 10.022 0.3930 0.7863 -0.0455 170THR O17179 7.554 5.805 10.083 -0.3305 -0.3193 -0.1692 171GLY N17180 7.499 6.022 10.070 -0.0193 -0.4349 0.6605 171GLY HN17181 7.465 6.102 10.021 1.8764 1.4564 2.2237 171GLY CA17182 7.530 6.041 10.213 -0.3615 0.2738 0.7861 171GLY HA117183 7.637 6.043 10.226 -0.0856 -1.1595 -0.8221 171GLY HA217184 7.491 5.952 10.261 -1.8356 0.1614 -0.5364 171GLY C17185 7.482 6.164 10.276 -0.1639 0.6309 -0.0112 171GLY O17186 7.419 6.253 10.219 0.1505 0.1522 -1.2555 172ASP N17187 7.524 6.174 10.407 -0.2807 0.1421 -0.3380 172ASP HN17188 7.577 6.102 10.451 -0.9629 1.1603 2.4047 172ASP CA17189 7.498 6.283 10.499 -0.3137 -0.1789 0.0539 172ASP HA17190 7.408 6.335 10.470 -1.8639 -1.9753 1.3948 172ASP CB17191 7.496 6.224 10.641 0.1727 0.0337 0.2745 172ASP HB117192 7.475 6.307 10.712 -1.1861 1.3459 -1.5739 172ASP HB217193 7.593 6.172 10.656 1.4538 2.3277 0.3338 172ASP CG17194 7.370 6.143 10.662 0.6907 0.4969 0.1300 172ASP OD117195 7.260 6.191 10.629 0.0073 -0.1807 0.0548 172ASP OD217196 7.383 6.035 10.718 0.4924 0.6750 0.0519 172ASP C17197 7.598 6.405 10.485 0.0525 0.2750 0.1058 172ASP O17198 7.700 6.398 10.416 -0.1597 0.1628 0.2643 173LEU N17199 7.569 6.508 10.563 -0.0187 -0.4010 0.3814 173LEU HN17200 7.484 6.523 10.614 1.3406 2.4263 2.0274 173LEU CA17201 7.650 6.629 10.574 0.5521 0.8356 -0.5894 173LEU HA17202 7.757 6.617 10.567 0.3333 -0.3385 -2.8110 173LEU CB17203 7.616 6.723 10.453 0.2957 0.3204 -0.3861 173LEU HB117204 7.507 6.746 10.449 -0.2799 -1.8775 0.6843 173LEU HB217205 7.639 6.681 10.353 -3.2829 -0.1857 -1.1440 173LEU CG17206 7.680 6.861 10.456 -0.0858 0.3323 -0.1728 173LEU HG17207 7.650 6.920 10.546 -1.5312 1.4255 -1.3174 173LEU CD117208 7.836 6.848 10.459 0.3576 0.2062 -0.4195 173LEU HD1117209 7.889 6.945 10.452 -0.9190 0.9817 0.2496 173LEU HD1217210 7.857 6.780 10.374 1.6848 -0.5581 0.4830 173LEU HD1317211 7.874 6.809 10.556 -1.1533 -1.6137 -0.4881 173LEU CD217212 7.645 6.954 10.337 0.5230 0.4675 -0.7424 173LEU HD2117213 7.662 6.899 10.242 2.5389 1.2877 -0.9163 173LEU HD2217214 7.713 7.042 10.327 -0.3526 1.1505 -0.7610 173LEU HD2317215 7.538 6.983 10.332 0.8533 2.1121 0.6851 173LEU C17216 7.627 6.697 10.706 0.2163 -0.2983 0.9137 173LEU O17217 7.516 6.730 10.744 0.1989 0.6546 -0.2369 174GLU N17218 7.736 6.730 10.772 -0.5857 0.5127 -0.0387 174GLU HN17219 7.826 6.709 10.735 -1.0337 -0.4421 -0.6213 174GLU CA17220 7.742 6.792 10.903 0.3159 -0.6094 -0.3449 174GLU HA17221 7.668 6.742 10.964 -0.2682 -0.1310 -0.6491 174GLU CB17222 7.870 6.749 10.990 0.0834 -0.6045 0.3949 174GLU HB117223 7.868 6.791 11.093 1.0822 1.0271 -0.2077 174GLU HB217224 7.959 6.799 10.946 -0.2022 1.1858 1.7450 174GLU CG17225 7.886 6.593 11.007 0.1332 -0.3736 -0.4341 174GLU HG117226 7.909 6.559 10.904 0.3026 -1.2681 -0.1061 174GLU HG217227 7.788 6.555 11.042 -0.1410 2.1427 1.8721 174GLU CD17228 7.985 6.552 11.117 -0.2124 0.6351 -0.8155 174GLU OE117229 7.938 6.482 11.207 0.0639 0.0396 0.0428 174GLU OE217230 8.107 6.578 11.109 0.4969 0.3500 0.1714 174GLU C17231 7.713 6.939 10.911 0.2161 0.2151 0.1253 174GLU O17232 7.767 7.010 10.831 0.7082 -0.3058 -0.1971 175ASN N17233 7.639 6.986 11.015 0.0201 0.2921 0.2521 175ASN HN17234 7.596 6.923 11.079 -1.1472 -1.4127 -2.0852 175ASN CA17235 7.605 7.127 11.031 0.0075 0.2231 -0.1134 175ASN HA17236 7.571 7.136 11.133 -0.1235 0.1382 -0.1495 175ASN CB17237 7.724 7.222 11.010 0.0082 0.3887 -0.8949 175ASN HB117238 7.748 7.232 10.902 0.0943 -0.5479 -0.9731 175ASN HB217239 7.806 7.168 11.063 1.7490 1.9268 -1.8853 175ASN CG17240 7.703 7.364 11.076 0.5819 0.0520 -0.3242 175ASN OD117241 7.642 7.373 11.180 0.4867 -0.4447 0.8996 175ASN ND217242 7.756 7.470 11.012 0.0437 -0.6926 0.0040 175ASN HD2117243 7.756 7.556 11.065 1.7434 -1.0931 0.7414 175ASN HD2217244 7.811 7.462 10.930 0.5403 0.2852 0.2247 175ASN C17245 7.475 7.162 10.941 -0.2979 0.0798 0.1435 175ASN O17246 7.432 7.272 10.933 -0.1912 -0.0239 0.1607 176THR N17247 7.407 7.057 10.894 0.0652 1.0022 0.4405 176THR HN17248 7.438 6.963 10.906 -0.6337 0.8736 1.3696 176THR CA17249 7.278 7.070 10.829 0.0127 0.3037 0.0022 176THR HA17250 7.224 7.146 10.884 0.2787 0.3926 0.1397 176THR CB17251 7.292 7.137 10.691 0.4257 -0.4149 -0.1413 176THR HB17252 7.353 7.229 10.708 -0.4677 0.2299 -0.3365 176THR OG117253 7.169 7.163 10.617 -0.1180 0.7493 -0.5721 176THR HG117254 7.115 7.217 10.674 0.6701 -1.2011 2.2215 176THR CG217255 7.393 7.039 10.613 0.5067 -0.9155 0.5551 176THR HG2117256 7.387 7.081 10.510 1.5492 1.4839 1.3872 176THR HG2217257 7.351 6.938 10.629 -0.0627 -0.5191 1.6494 176THR HG2317258 7.492 7.049 10.661 -0.1858 1.0702 1.7008 176THR C17259 7.194 6.938 10.828 -0.4886 -0.5177 0.6607 176THR O17260 7.240 6.831 10.860 -0.5212 -0.6771 -0.2120 177THR N17261 7.061 6.951 10.796 -0.5257 -0.3445 0.4586 177THR HN17262 7.013 7.036 10.776 -0.7087 -0.7794 -1.0312 177THR CA17263 6.974 6.834 10.767 0.6235 -0.1885 0.0994 177THR HA17264 6.993 6.767 10.849 -0.8121 0.8643 1.3519 177THR CB17265 6.825 6.867 10.771 -0.5224 -0.2658 -0.4370 177THR HB17266 6.759 6.799 10.712 -0.7305 0.9066 -1.6124 177THR OG117267 6.797 6.990 10.713 -0.4140 -0.1689 0.6809 177THR HG117268 6.726 7.026 10.766 -0.0798 3.0599 -0.7974 177THR CG217269 6.776 6.885 10.914 -0.1726 -0.3422 -0.4077 177THR HG2117270 6.673 6.926 10.919 0.5894 1.5637 0.5916 177THR HG2217271 6.834 6.961 10.971 -0.3570 -1.6630 1.6254 177THR HG2317272 6.789 6.792 10.973 2.5061 0.6492 0.7048 177THR C17273 7.001 6.771 10.632 0.0959 1.0546 0.0912 177THR O17274 6.943 6.666 10.603 0.1555 -0.3684 0.3330 178LYS N17275 7.067 6.841 10.540 0.2622 -0.7252 -0.5254 178LYS HN17276 7.098 6.933 10.566 0.8657 -0.9375 -0.4793 178LYS CA17277 7.077 6.802 10.403 0.1039 -0.3782 -0.7534 178LYS HA17278 6.979 6.808 10.359 0.9852 -0.7285 -2.9404 178LYS CB17279 7.171 6.898 10.323 0.7813 0.1664 0.4122 178LYS HB117280 7.184 6.866 10.217 -0.9487 0.1949 0.1473 178LYS HB217281 7.277 6.903 10.356 0.8789 1.7090 -0.0600 178LYS CG17282 7.106 7.036 10.313 0.7328 -0.1147 -0.6487 178LYS HG117283 7.072 7.069 10.413 -1.3012 1.8340 -1.8855 178LYS HG217284 7.011 7.041 10.255 0.3386 3.6280 0.0760 178LYS CD17285 7.205 7.139 10.263 0.4631 -0.3354 -0.2338 178LYS HD117286 7.253 7.103 10.169 -2.0651 0.6277 -2.0025 178LYS HD217287 7.278 7.180 10.336 -0.6609 1.7409 -0.2081 178LYS CE17288 7.138 7.277 10.224 0.0782 0.4097 -0.0791 178LYS HE117289 7.069 7.266 10.137 0.6338 0.2831 -0.5023 178LYS HE217290 7.215 7.354 10.205 2.2184 -2.4140 -4.7111 178LYS NZ17291 7.055 7.324 10.334 0.2649 0.0899 0.6749 178LYS HZ117292 7.116 7.362 10.408 0.0643 1.7811 0.0174 178LYS HZ217293 6.990 7.260 10.385 -0.7227 -0.0637 -0.7069 178LYS HZ317294 7.004 7.409 10.303 1.3837 0.8184 0.8282 178LYS C17295 7.132 6.664 10.366 0.1768 0.3751 -0.1895 178LYS O17296 7.198 6.600 10.446 -0.2110 0.0728 0.5881 179VAL N17297 7.091 6.622 10.242 -0.1861 0.2000 0.2234 179VAL HN17298 7.054 6.678 10.169 1.0237 0.4012 -0.2734 179VAL CA17299 7.101 6.486 10.201 -0.1927 0.0337 0.2423 179VAL HA17300 7.167 6.428 10.264 -1.6545 -1.8970 0.0910 179VAL CB17301 6.968 6.416 10.174 0.3469 0.1076 -0.1949 179VAL HB17302 6.905 6.478 10.106 0.2082 0.1134 -0.0622 179VAL CG117303 6.993 6.269 10.122 0.4281 -0.4923 -0.2506 179VAL HG1117304 6.898 6.212 10.136 1.1022 -1.3111 1.2610 179VAL HG1217305 7.076 6.223 10.180 1.5761 1.3084 -0.3952 179VAL HG1317306 7.020 6.272 10.014 1.7653 -3.1583 -0.0661 179VAL CG217307 6.897 6.418 10.311 0.1988 -0.9053 -0.2761 179VAL HG2117308 6.791 6.385 10.305 -0.1192 0.2931 -1.7984 179VAL HG2217309 6.896 6.523 10.348 -0.2514 -0.5206 -1.3354 179VAL HG2317310 6.954 6.356 10.383 -2.0670 -2.6859 0.1287 179VAL C17311 7.170 6.502 10.071 -0.9958 -0.2515 0.7358 179VAL O17312 7.135 6.580 9.983 -0.8699 0.3937 -0.1560 180GLN N17313 7.288 6.425 10.053 -0.4543 -0.1640 -0.3766 180GLN HN17314 7.322 6.371 10.130 0.1869 1.4985 0.5669 180GLN CA17315 7.385 6.454 9.946 0.0110 0.2047 -0.4251 180GLN HA17316 7.342 6.515 9.868 1.8989 -0.4270 -2.0503 180GLN CB17317 7.514 6.504 10.008 -0.1671 -0.1754 -0.2715 180GLN HB117318 7.597 6.519 9.936 -0.2098 -0.0384 -0.2924 180GLN HB217319 7.561 6.432 10.079 -2.4271 0.9698 2.6044 180GLN CG17320 7.499 6.637 10.083 -0.9337 0.2077 0.5154 180GLN HG117321 7.584 6.652 10.154 -1.8189 0.0730 1.6215 180GLN HG217322 7.406 6.652 10.141 -0.0925 4.0750 1.1590 180GLN CD17323 7.491 6.752 9.980 -0.2058 0.1159 0.0598 180GLN OE117324 7.592 6.809 9.934 0.3295 -0.1315 -0.5261 180GLN NE217325 7.370 6.784 9.933 -0.2958 -0.0912 -0.6841 180GLN HE2117326 7.285 6.735 9.953 -0.9845 0.9833 -0.9306 180GLN HE2217327 7.369 6.846 9.854 -3.2927 0.5659 -0.2407 180GLN C17328 7.413 6.335 9.875 0.0797 0.3556 0.3391 180GLN O17329 7.395 6.221 9.915 -0.1286 -0.0710 -0.0592 181CYS N17330 7.460 6.359 9.751 0.2827 -0.0643 -0.5375 181CYS HN17331 7.486 6.450 9.721 -0.2609 0.5810 0.8702 181CYS CA17332 7.519 6.249 9.667 -0.2239 0.0146 1.0718 181CYS HA17333 7.500 6.152 9.710 1.6265 -0.1495 1.6029 181CYS CB17334 7.457 6.227 9.522 -0.4626 -0.1931 0.0158 181CYS HB117335 7.502 6.305 9.456 -0.8746 -0.0598 -0.1073 181CYS HB217336 7.347 6.236 9.519 -0.6657 -1.7667 1.2578 181CYS SG17337 7.508 6.073 9.438 -0.2679 0.1281 -0.0428 181CYS C17338 7.673 6.258 9.663 -0.3635 0.3378 0.1672 181CYS O17339 7.729 6.362 9.640 -0.4357 0.2518 0.4915 182TYR N17340 7.741 6.141 9.693 0.4283 0.0405 0.2949 182TYR HN17341 7.691 6.055 9.701 -0.7520 0.7607 1.0303 182TYR CA17342 7.887 6.126 9.685 -0.0953 -0.8252 0.0905 182TYR HA17343 7.929 6.220 9.649 -0.3730 -0.4613 0.7108 182TYR CB17344 7.943 6.082 9.829 -1.0962 -0.0765 -0.4105 182TYR HB117345 8.054 6.072 9.823 -1.1175 -0.4733 -0.2032 182TYR HB217346 7.900 5.982 9.854 -0.3946 -0.2408 0.1720 182TYR CG17347 7.905 6.198 9.917 0.0624 -0.4267 0.5985 182TYR CD117348 7.960 6.326 9.900 0.3328 -0.6510 0.1424 182TYR HD117349 8.028 6.346 9.819 -0.1855 -1.5273 -0.5303 182TYR CE117350 7.926 6.426 9.991 0.1469 -0.1867 0.3248 182TYR HE117351 7.966 6.526 9.989 -1.5809 0.6582 2.6628 182TYR CZ17352 7.857 6.396 10.108 -0.6948 -0.0583 -0.6402 182TYR OH17353 7.846 6.496 10.212 0.3463 -0.0383 -0.5655 182TYR HH17354 7.811 6.454 10.291 0.8744 -1.0122 -0.8302 182TYR CD217355 7.827 6.172 10.029 -0.5290 -0.3652 -0.0393 182TYR HD217356 7.795 6.069 10.038 -0.4636 -0.4148 -0.3783 182TYR CE217357 7.805 6.268 10.130 0.0721 0.4057 0.1906 182TYR HE217358 7.748 6.234 10.215 0.8469 -0.9359 0.1923 182TYR C17359 7.924 6.023 9.572 0.2008 -0.2455 -0.2066 182TYR O17360 7.844 5.962 9.521 0.0307 0.3144 0.5387 183MET N17361 8.051 6.021 9.539 -0.9264 0.1970 0.3155 183MET HN17362 8.121 6.066 9.594 0.5495 -2.5504 0.8795 183MET CA17363 8.103 5.952 9.421 -0.1292 0.2443 -0.0802 183MET HA17364 8.018 5.926 9.359 0.3477 -1.7958 0.0496 183MET CB17365 8.173 6.064 9.338 0.5140 -0.0583 -0.3006 183MET HB117366 8.209 6.027 9.240 -1.0751 -1.3492 -0.4385 183MET HB217367 8.257 6.095 9.403 1.1565 -1.8158 -0.2497 183MET CG17368 8.084 6.187 9.310 -0.2634 0.0034 -0.2169 183MET HG117369 8.044 6.244 9.396 0.1915 1.8271 -1.1614 183MET HG217370 7.989 6.150 9.265 -0.2482 -2.2733 1.4227 183MET SD17371 8.171 6.296 9.199 0.1270 0.4838 0.0756 183MET CE17372 8.043 6.427 9.215 -0.1175 0.0817 -0.1092 183MET HE117373 8.068 6.514 9.150 0.1488 0.7027 0.7999 183MET HE217374 8.036 6.474 9.315 -0.0340 -0.6671 0.2560 183MET HE317375 7.949 6.382 9.178 -0.0719 -1.6764 1.7910 183MET C17376 8.193 5.838 9.449 0.0493 0.0721 -1.2539 183MET O17377 8.255 5.776 9.367 -0.5378 -0.0485 0.6297 184ASP N17378 8.202 5.804 9.580 -0.2788 -0.2795 -0.3030 184ASP HN17379 8.154 5.847 9.656 0.5244 0.1476 -0.0161 184ASP CA17380 8.286 5.689 9.624 -0.2276 -0.1607 0.6937 184ASP HA17381 8.265 5.611 9.552 -0.9703 0.4030 0.2833 184ASP CB17382 8.434 5.717 9.609 -0.0916 0.9774 -0.0465 184ASP HB117383 8.479 5.692 9.510 -1.6741 -0.1514 -0.5196 184ASP HB217384 8.496 5.649 9.671 -0.2162 0.5656 -0.3666 184ASP CG17385 8.482 5.859 9.632 -0.7329 -0.4696 -0.0902 184ASP OD117386 8.514 5.897 9.743 0.0656 0.1142 0.0706 184ASP OD217387 8.466 5.945 9.526 -0.4857 0.2312 -0.1568 184ASP HD217388 8.494 6.032 9.554 -1.0553 0.1644 0.6343 184ASP C17389 8.252 5.634 9.760 0.2126 0.2824 -0.1111 184ASP O17390 8.181 5.702 9.840 -0.3368 0.6373 0.2306 185TYR N17391 8.291 5.506 9.793 0.2250 0.0117 0.2357 185TYR HN17392 8.338 5.443 9.731 0.1587 -0.4626 0.6578 185TYR CA17393 8.278 5.449 9.928 0.0843 -0.2804 -0.7177 185TYR HA17394 8.179 5.480 9.956 0.7809 2.3160 -0.8714 185TYR CB17395 8.288 5.292 9.928 -0.3249 0.1066 0.3324 185TYR HB117396 8.397 5.268 9.918 -0.8390 -1.7793 -1.3875 185TYR HB217397 8.229 5.255 9.842 0.3733 0.9099 -0.5178 185TYR CG17398 8.221 5.239 10.056 -0.0455 0.2331 -0.1905 185TYR CD117399 8.296 5.147 10.125 0.3536 0.2095 0.3025 185TYR HD117400 8.401 5.132 10.103 0.5016 -2.1887 2.2346 185TYR CE117401 8.248 5.072 10.232 0.5686 -0.9126 0.0168 185TYR HE117402 8.311 4.994 10.271 -0.3346 -3.5131 -3.2741 185TYR CZ17403 8.110 5.084 10.263 -0.0115 -0.2998 0.7560 185TYR OH17404 8.058 5.003 10.368 -0.2139 -0.0519 -0.1876 185TYR HH17405 8.132 4.951 10.401 0.2121 1.4919 1.4944 185TYR CD217406 8.087 5.259 10.099 -0.1274 -0.1804 -0.0399 185TYR HD217407 8.028 5.331 10.046 -0.2759 0.9602 1.5956 185TYR CE217408 8.029 5.177 10.198 0.2273 -0.6958 0.4271 185TYR HE217409 7.927 5.196 10.229 -0.2297 -0.0566 -1.3425 185TYR C17410 8.376 5.512 10.028 0.2414 0.9289 -0.2707 185TYR O17411 8.347 5.513 10.144 -0.1354 0.0493 0.0430 186SER N17412 8.499 5.549 9.983 -0.7895 0.4465 0.1887 186SER HN17413 8.515 5.534 9.886 0.6478 -1.5213 0.6495 186SER CA17414 8.602 5.603 10.074 -0.2683 -0.2903 0.6694 186SER HA17415 8.617 5.527 10.149 1.2898 -1.3354 -0.6530 186SER CB17416 8.733 5.621 9.988 0.1413 -0.6217 0.8418 186SER HB117417 8.783 5.523 9.972 -0.4956 -1.0510 1.4343 186SER HB217418 8.809 5.686 10.038 -0.3605 1.2734 -0.7469 186SER OG17419 8.712 5.681 9.855 -0.4631 0.8719 0.0905 186SER HG117420 8.708 5.607 9.794 -1.0606 1.1671 -0.2425 186SER C17421 8.562 5.741 10.142 0.2435 0.1611 -0.2521 186SER O17422 8.605 5.770 10.256 0.2190 -0.2195 -0.1945 187MET N17423 8.474 5.818 10.082 -0.0970 0.3460 -0.0045 187MET HN17424 8.462 5.794 9.986 0.4618 -0.2746 0.0788 187MET CA17425 8.420 5.939 10.128 0.2132 1.2099 -0.6057 187MET HA17426 8.500 6.006 10.157 -0.5178 2.5938 -1.6530 187MET CB17427 8.340 6.007 10.013 0.5130 0.3308 0.2383 187MET HB117428 8.258 5.942 9.975 -1.0740 1.3838 1.6968 187MET HB217429 8.409 6.012 9.926 -0.5615 1.7467 -0.5978 187MET CG17430 8.275 6.140 10.048 -0.6965 -0.0387 0.9048 187MET HG117431 8.235 6.139 10.151 -0.0220 0.9666 1.1895 187MET HG217432 8.192 6.158 9.976 2.0816 -0.3482 -2.7219 187MET SD17433 8.372 6.288 10.018 -0.1177 0.0623 0.2327 187MET CE17434 8.271 6.408 10.109 0.7889 0.5142 0.0825 187MET HE117435 8.253 6.367 10.211 0.9621 -5.4369 -1.9472 187MET HE217436 8.169 6.429 10.070 -0.9034 -2.0278 2.7245 187MET HE317437 8.326 6.504 10.119 1.1687 0.2685 0.3732 187MET C17438 8.318 5.914 10.237 0.0104 0.8499 -0.7528 187MET O17439 8.317 5.987 10.335 0.9000 0.0878 0.0553 188VAL N17440 8.234 5.804 10.234 0.1714 0.3522 0.3124 188VAL HN17441 8.240 5.745 10.154 0.4632 1.8068 -0.7683 188VAL CA17442 8.120 5.773 10.319 -0.2967 -0.2083 0.7116 188VAL HA17443 8.089 5.855 10.382 -0.9870 -1.1524 1.6400 188VAL CB17444 7.990 5.736 10.244 0.3307 -0.1909 0.8713 188VAL HB17445 7.913 5.715 10.322 0.7790 0.4263 1.4918 188VAL CG117446 7.952 5.859 10.168 -0.2124 -0.4314 -0.8849 188VAL HG1117447 7.846 5.850 10.134 0.0358 -0.2109 -1.7583 188VAL HG1217448 8.021 5.868 10.081 3.1745 -0.6086 1.6238 188VAL HG1317449 7.966 5.959 10.215 1.3489 -1.4129 0.8339 188VAL CG217450 7.977 5.605 10.152 -0.6422 0.1908 0.1963 188VAL HG2117451 7.996 5.518 10.218 -3.2279 0.9857 2.1464 188VAL HG2217452 8.047 5.604 10.065 -2.8329 0.8296 -1.6692 188VAL HG2317453 7.874 5.588 10.115 -0.1244 -1.9336 -0.4086 188VAL C17454 8.146 5.663 10.420 -0.1373 -0.0857 -0.2764 188VAL O17455 8.061 5.644 10.507 -0.0996 0.3081 -0.3829 189ALA N17456 8.260 5.594 10.418 0.0553 0.5410 -0.4896 189ALA HN17457 8.332 5.596 10.349 0.8310 -2.8744 0.0442 189ALA CA17458 8.285 5.488 10.511 0.0327 0.3451 0.2119 189ALA HA17459 8.203 5.418 10.519 1.3646 -1.4360 -0.7819 189ALA CB17460 8.388 5.385 10.451 -0.4198 -0.3148 -0.5080 189ALA HB117461 8.488 5.433 10.452 -0.4476 -0.2173 -1.3728 189ALA HB217462 8.362 5.353 10.348 1.3609 0.8500 -1.3644 189ALA HB317463 8.388 5.301 10.523 -0.9720 0.5725 0.5727 189ALA C17464 8.312 5.513 10.656 -0.8868 0.3522 -0.0826 189ALA O17465 8.387 5.605 10.689 0.0715 0.6379 -0.3270 190THR N17466 8.260 5.435 10.748 0.1557 -0.2501 -0.6273 190THR HN17467 8.196 5.363 10.721 1.6820 -1.0570 -2.2705 190THR CA17468 8.263 5.460 10.896 0.0022 0.1147 -0.1316 190THR HA17469 8.301 5.560 10.912 2.8610 -0.9650 0.4239 190THR CB17470 8.135 5.434 10.966 -0.1976 0.2176 -0.1569 190THR HB17471 8.152 5.423 11.075 -0.6515 0.2594 -0.0782 190THR OG117472 8.065 5.315 10.914 -0.1354 0.0844 -0.2775 190THR HG117473 8.035 5.263 10.988 1.2557 -3.2659 -1.8836 190THR CG217474 8.047 5.557 10.930 -0.3928 0.4657 0.1761 190THR HG2117475 8.038 5.583 10.822 1.3873 -0.5721 -0.2657 190THR HG2217476 8.081 5.647 10.986 4.0774 0.1193 -1.5502 190THR HG2317477 7.942 5.535 10.959 -0.0563 0.3503 1.3616 190THR C17478 8.368 5.365 10.951 -0.2846 0.1301 0.0787 190THR O17479 8.412 5.386 11.063 -0.0478 -0.2056 0.2781 191VAL N17480 8.416 5.271 10.867 -0.0682 0.4126 0.0584 191VAL HN17481 8.362 5.250 10.786 -2.6719 0.1753 1.7301 191VAL CA17482 8.535 5.200 10.893 -0.6666 0.2736 -0.2929 191VAL HA17483 8.596 5.244 10.970 1.5010 -2.5064 -0.2393 191VAL CB17484 8.519 5.053 10.927 -1.2915 0.8918 -0.0601 191VAL HB17485 8.454 5.006 10.850 0.0413 1.0147 -1.2883 191VAL CG117486 8.647 4.959 10.927 0.2520 -0.0522 0.5155 191VAL HG1117487 8.722 5.008 10.994 -0.8640 0.4559 1.4182 191VAL HG1217488 8.684 4.958 10.822 0.3165 3.7090 0.3557 191VAL HG1317489 8.633 4.852 10.954 1.5677 -0.7331 -1.2894 191VAL CG217490 8.447 5.038 11.061 -0.0850 0.5717 0.2950 191VAL HG2117491 8.388 4.944 11.055 0.1290 0.5229 -3.1904 191VAL HG2217492 8.393 5.127 11.101 0.6547 0.4661 1.5905 191VAL HG2317493 8.527 5.030 11.138 -0.0371 0.2088 0.2112 191VAL C17494 8.630 5.204 10.775 0.1665 -0.4661 -0.1484 191VAL O17495 8.600 5.162 10.663 0.5794 -0.3556 0.1502 192SER N17496 8.749 5.263 10.795 -0.2453 -0.4865 -0.4929 192SER HN17497 8.773 5.295 10.886 -2.3831 -2.2585 0.7878 192SER CA17498 8.824 5.322 10.684 0.1703 0.9601 0.1776 192SER HA17499 8.758 5.393 10.637 -2.1779 -2.1432 -1.5672 192SER CB17500 8.960 5.391 10.721 0.1801 0.7933 0.1848 192SER HB117501 9.009 5.429 10.628 -0.4509 -2.3019 -1.5850 192SER HB217502 9.040 5.323 10.755 0.7199 1.4794 0.3073 192SER OG17503 8.951 5.493 10.812 0.0249 0.0583 0.0413 192SER HG117504 8.886 5.551 10.772 -0.8132 -0.3119 0.8387 192SER C17505 8.863 5.223 10.576 0.4642 -0.1628 0.1901 192SER O17506 8.887 5.108 10.600 -0.2094 -0.0410 -0.0848 193SER N17507 8.846 5.268 10.445 0.8099 -0.5954 -0.4097 193SER HN17508 8.820 5.361 10.419 -0.5824 -1.5297 -2.6576 193SER CA17509 8.863 5.178 10.330 0.0125 -0.1896 -0.1296 193SER HA17510 8.922 5.098 10.371 0.9439 0.9483 0.8342 193SER CB17511 8.729 5.123 10.284 -0.3512 0.1497 0.2438 193SER HB117512 8.745 5.076 10.185 -1.2990 2.1549 -0.9343 193SER HB217513 8.661 5.208 10.264 1.2767 1.6598 0.8846 193SER OG17514 8.670 5.030 10.369 0.4731 -0.2047 -0.2457 193SER HG117515 8.642 5.084 10.443 0.5041 1.5794 -1.4573 193SER C17516 8.943 5.245 10.222 -0.0933 -0.2124 0.5938 193SER O17517 8.917 5.361 10.193 -0.7842 0.2750 0.1957 194GLU N17518 9.040 5.172 10.170 -0.7968 0.0839 -0.2203 194GLU HN17519 9.053 5.079 10.203 -3.5107 -0.6677 -0.9780 194GLU CA17520 9.122 5.217 10.061 0.0721 -0.4095 -0.1997 194GLU HA17521 9.176 5.299 10.106 -1.0677 -0.2368 0.9328 194GLU CB17522 9.221 5.106 10.021 -0.5988 -0.5092 -0.4245 194GLU HB117523 9.267 5.132 9.924 1.6549 1.1035 0.9732 194GLU HB217524 9.167 5.012 9.996 1.0275 -1.3566 -0.9459 194GLU CG17525 9.330 5.087 10.127 0.1086 -0.1523 0.5093 194GLU HG117526 9.278 5.053 10.219 -1.1798 0.3577 -0.0160 194GLU HG217527 9.389 5.177 10.154 0.2461 -0.5609 1.6551 194GLU CD17528 9.430 4.968 10.099 -0.0252 0.3105 -0.2232 194GLU OE117529 9.545 5.002 10.074 -0.2180 0.4599 -0.0684 194GLU OE217530 9.397 4.848 10.100 0.2462 0.6490 -0.2428 194GLU C17531 9.045 5.267 9.938 0.0873 -0.3536 -0.1664 194GLU O17532 8.927 5.236 9.902 -0.3512 1.0409 0.4532 195TRP N17533 9.115 5.361 9.877 0.3139 0.6066 0.1716 195TRP HN17534 9.209 5.381 9.903 1.5166 -2.9209 -0.9809 195TRP CA17535 9.068 5.437 9.768 0.5367 -0.3605 0.0186 195TRP HA17536 8.963 5.422 9.747 0.4228 -0.2851 0.5149 195TRP CB17537 9.078 5.592 9.804 -0.6125 -0.8812 0.0561 195TRP HB117538 9.001 5.623 9.878 0.0095 0.7352 0.0644 195TRP HB217539 9.050 5.661 9.721 -2.7192 -1.6634 0.0362 195TRP CG17540 9.203 5.628 9.865 -0.1354 0.2013 -0.9050 195TRP CD117541 9.328 5.647 9.805 0.2241 0.1333 -0.4572 195TRP HD117542 9.325 5.671 9.699 -1.3655 0.1132 -0.4387 195TRP NE117543 9.419 5.670 9.905 -0.1159 0.2681 -0.0595 195TRP HE117544 9.505 5.712 9.883 1.2413 -2.1050 0.4595 195TRP CE217545 9.365 5.668 10.028 0.2637 0.0323 -0.2901 195TRP CD217546 9.224 5.637 10.011 -0.2532 1.2462 0.8188 195TRP CE317547 9.141 5.619 10.122 -0.0687 -0.1142 0.3040 195TRP HE317548 9.039 5.587 10.109 -0.0694 -0.4131 0.9897 195TRP CZ317549 9.191 5.646 10.244 -0.1898 0.3886 0.0202 195TRP HZ317550 9.120 5.650 10.325 0.5468 -1.3336 0.8008 195TRP CZ217551 9.416 5.677 10.156 0.0596 -0.1902 -0.0572 195TRP HZ217552 9.520 5.693 10.177 -0.0813 1.3495 -0.3756 195TRP CH217553 9.326 5.673 10.265 -0.0115 0.3889 0.6766 195TRP HH217554 9.367 5.706 10.359 1.3962 -0.0350 0.2413 195TRP C17555 9.137 5.412 9.631 0.1491 0.0237 -0.1819 195TRP O17556 9.090 5.458 9.527 0.2125 -0.1508 -0.3895 196ALA N17557 9.244 5.332 9.625 -0.2967 -0.1131 -0.0286 196ALA HN17558 9.274 5.288 9.709 1.2484 -0.7944 -0.9088 196ALA CA17559 9.313 5.303 9.505 0.5016 -0.5284 0.7801 196ALA HA17560 9.346 5.389 9.450 1.7016 -0.3585 1.7189 196ALA CB17561 9.435 5.210 9.543 0.1167 -0.3520 0.1480 196ALA HB117562 9.506 5.204 9.458 0.5683 -0.6091 0.5384 196ALA HB217563 9.410 5.108 9.579 -0.7742 -0.0765 0.3351 196ALA HB317564 9.491 5.255 9.628 0.8117 2.1979 -1.5501 196ALA C17565 9.228 5.237 9.403 0.0285 -0.3454 -0.3859 196ALA O17566 9.231 5.271 9.286 -0.0851 0.0036 0.0163 197TRP N17567 9.137 5.143 9.433 -0.3220 -0.3016 0.5384 197TRP HN17568 9.114 5.116 9.526 -3.2105 1.0153 0.3029 197TRP CA17569 9.051 5.087 9.327 -0.4080 0.9907 -0.0166 197TRP HA17570 9.109 5.037 9.251 -1.3180 1.4752 -1.0716 197TRP CB17571 8.966 4.975 9.390 0.3491 -0.1112 -0.3849 197TRP HB117572 8.909 5.006 9.481 -0.7072 -1.7217 -0.4537 197TRP HB217573 9.033 4.902 9.438 0.1949 0.3158 0.5028 197TRP CG17574 8.854 4.917 9.304 -0.2603 -0.1928 -0.3296 197TRP CD117575 8.721 4.919 9.336 0.4076 -0.4740 -0.6199 197TRP HD117576 8.677 4.951 9.429 0.4273 1.7769 -1.3014 197TRP NE117577 8.650 4.874 9.223 -0.4589 -0.3421 0.0554 197TRP HE117578 8.552 4.872 9.216 -0.4657 1.2130 -0.8884 197TRP CE217579 8.739 4.843 9.126 0.3166 0.6080 -0.4553 197TRP CD217580 8.864 4.866 9.179 0.2517 0.0308 -0.2995 197TRP CE317581 8.973 4.828 9.096 0.1370 0.4136 1.6785 197TRP HE317582 9.071 4.851 9.136 0.9386 -0.0793 0.0663 197TRP CZ317583 8.958 4.791 8.963 -0.4729 0.2295 0.5029 197TRP HZ317584 9.036 4.757 8.896 -1.7474 -0.9354 -0.4631 197TRP CZ217585 8.715 4.791 8.997 -0.1627 0.0396 0.3864 197TRP HZ217586 8.617 4.756 8.966 0.0246 -0.7560 0.6675 197TRP CH217587 8.827 4.776 8.915 0.0673 -0.6507 0.6417 197TRP HH217588 8.812 4.732 8.817 0.8040 -0.5676 0.4840 197TRP C17589 8.966 5.192 9.257 -0.0933 -0.6055 -0.8803 197TRP O17590 8.956 5.193 9.135 -1.1182 -0.2417 0.5918 198GLU N17591 8.899 5.268 9.338 -0.1437 0.0607 0.6830 198GLU HN17592 8.900 5.256 9.437 0.3040 0.8218 0.7886 198GLU CA17593 8.827 5.387 9.290 0.0790 -0.0221 0.2223 198GLU HA17594 8.746 5.364 9.222 -0.9429 1.2592 0.9374 198GLU CB17595 8.744 5.458 9.402 -0.1959 -0.0661 0.9790 198GLU HB117596 8.697 5.546 9.352 0.3934 0.5829 1.5451 198GLU HB217597 8.807 5.501 9.483 -1.7525 0.4499 1.9750 198GLU CG17598 8.630 5.372 9.449 0.7325 1.0606 -0.2585 198GLU HG117599 8.654 5.264 9.441 0.6159 0.9228 1.0576 198GLU HG217600 8.546 5.377 9.378 -0.1166 -2.5553 0.2717 198GLU CD17601 8.581 5.416 9.584 -0.3939 0.4743 -0.6203 198GLU OE117602 8.464 5.388 9.611 0.7141 -0.8334 0.3661 198GLU OE217603 8.664 5.448 9.679 0.0907 0.3147 0.0083 198GLU C17604 8.914 5.484 9.208 -0.1290 -0.4055 0.3899 198GLU O17605 8.881 5.529 9.099 0.0509 -0.2959 -0.7108 199VAL N17606 9.034 5.515 9.252 0.6673 -0.2538 0.0452 199VAL HN17607 9.052 5.494 9.348 -0.8306 0.0963 0.4289 199VAL CA17608 9.131 5.594 9.177 0.2385 0.1265 0.1914 199VAL HA17609 9.080 5.684 9.145 1.0236 0.1470 -1.0924 199VAL CB17610 9.263 5.615 9.255 -0.0361 -0.1942 0.3942 199VAL HB17611 9.290 5.517 9.301 0.0485 -0.1539 0.4303 199VAL CG117612 9.382 5.665 9.168 0.4159 -1.0872 -0.2878 199VAL HG1117613 9.372 5.757 9.107 0.2925 -1.5068 -0.9043 199VAL HG1217614 9.405 5.579 9.102 2.3606 -2.5543 2.1225 199VAL HG1317615 9.472 5.659 9.232 -0.1045 4.6174 1.5395 199VAL CG217616 9.233 5.707 9.363 0.1339 0.1425 -0.3116 199VAL HG2117617 9.184 5.791 9.309 -0.2257 0.2615 0.1860 199VAL HG2217618 9.326 5.744 9.411 -1.0713 0.4784 1.8848 199VAL HG2317619 9.167 5.669 9.444 1.2007 -1.3125 -0.0856 199VAL C17620 9.157 5.533 9.044 -0.3014 0.2704 -0.3426 199VAL O17621 9.152 5.595 8.941 0.0372 -0.0897 0.1212 200GLY N17622 9.188 5.398 9.042 0.5282 -0.1613 0.5633 200GLY HN17623 9.190 5.352 9.131 0.2999 1.1022 1.2447 200GLY CA17624 9.203 5.320 8.922 -0.1609 0.0383 0.1419 200GLY HA117625 9.190 5.221 8.964 -0.8375 0.3958 0.8022 200GLY HA217626 9.299 5.350 8.884 -1.5870 2.8012 -1.5728 200GLY C17627 9.091 5.329 8.825 -0.2068 1.4835 0.5773 200GLY O17628 9.118 5.332 8.701 -0.6759 -0.0577 0.0453 201LEU N17629 8.965 5.327 8.873 0.2634 -0.1295 0.5959 201LEU HN17630 8.948 5.308 8.969 2.0854 0.4030 1.0734 201LEU CA17631 8.849 5.353 8.784 -0.3834 -0.1648 0.5787 201LEU HA17632 8.859 5.298 8.692 -1.9039 -0.7782 0.7526 201LEU CB17633 8.725 5.296 8.860 -0.6670 -0.5342 0.2755 201LEU HB117634 8.642 5.350 8.809 1.8240 3.0582 -0.3393 201LEU HB217635 8.730 5.320 8.968 0.3105 -1.3235 0.4224 201LEU CG17636 8.702 5.149 8.843 -0.0109 0.6442 0.3350 201LEU HG17637 8.786 5.093 8.889 -1.0192 -0.4579 0.8804 201LEU CD117638 8.590 5.103 8.926 0.6876 0.7305 0.3345 201LEU HD1117639 8.492 5.145 8.895 1.3248 1.0767 -1.3325 201LEU HD1217640 8.626 5.132 9.027 0.2516 -0.5737 0.8832 201LEU HD1317641 8.584 4.993 8.943 -0.1045 0.4367 -1.6104 201LEU CD217642 8.687 5.103 8.694 0.6669 0.1523 -0.1124 201LEU HD2117643 8.676 4.992 8.689 1.3249 0.1325 -2.2710 201LEU HD2217644 8.782 5.118 8.638 0.9252 -1.8661 -0.3182 201LEU HD2317645 8.609 5.162 8.642 1.8680 1.3787 -0.5757 201LEU C17646 8.827 5.494 8.733 1.0014 -0.2507 0.5049 201LEU O17647 8.760 5.518 8.632 -0.7170 -0.3694 0.3430 202GLY N17648 8.897 5.581 8.802 0.1283 0.1053 -1.4593 202GLY HN17649 8.945 5.544 8.881 -1.2356 0.2353 -0.5240 202GLY CA17650 8.912 5.719 8.772 0.0276 -0.1480 -0.7491 202GLY HA117651 8.925 5.767 8.869 1.1725 -1.1700 -0.3769 202GLY HA217652 8.817 5.746 8.729 0.8029 1.4156 -1.5845 202GLY C17653 9.014 5.749 8.671 0.2667 0.6053 -0.2597 202GLY O17654 8.979 5.797 8.559 -0.0830 -0.2424 -0.6455 203VAL N17655 9.138 5.713 8.697 -0.3126 0.4442 -0.1404 203VAL HN17656 9.145 5.691 8.794 -0.3365 -1.8664 -0.6026 203VAL CA17657 9.259 5.719 8.619 -0.0316 -0.3085 0.3225 203VAL HA17658 9.281 5.821 8.592 1.6620 -0.5071 0.8346 203VAL CB17659 9.381 5.667 8.688 0.8298 1.2368 -0.4147 203VAL HB17660 9.361 5.568 8.735 0.4670 1.5687 0.1336 203VAL CG117661 9.504 5.657 8.598 -0.0770 0.3058 0.4213 203VAL HG1117662 9.481 5.594 8.510 -1.0562 0.9762 0.1831 203VAL HG1217663 9.590 5.611 8.651 -0.9090 -0.8341 0.8228 203VAL HG1317664 9.540 5.755 8.561 1.0003 -0.8609 -1.8484 203VAL CG217665 9.418 5.770 8.800 -0.2039 -0.0298 -1.0258 203VAL HG2117666 9.524 5.755 8.828 -0.2353 0.6930 -0.5022 203VAL HG2217667 9.352 5.758 8.889 1.6967 0.6987 0.5300 203VAL HG2317668 9.393 5.875 8.776 -4.2603 -0.2969 1.0803 203VAL C17669 9.235 5.645 8.487 -0.0263 -0.5864 -0.3226 203VAL O17670 9.261 5.706 8.386 0.0451 0.1766 -0.0497 204SER N17671 9.180 5.522 8.484 -0.3203 -0.0220 0.5388 204SER HN17672 9.144 5.479 8.566 -1.5465 1.2296 0.6803 204SER CA17673 9.149 5.447 8.364 0.2718 0.4706 0.0455 204SER HA17674 9.236 5.445 8.301 -0.8763 0.8058 -1.6355 204SER CB17675 9.129 5.300 8.396 0.4596 0.8033 -0.6674 204SER HB117676 9.118 5.242 8.301 -1.0874 -0.5763 0.3012 204SER HB217677 9.038 5.276 8.455 0.5134 -0.8327 -1.1972 204SER OG17678 9.238 5.242 8.474 0.3464 -0.2604 -0.2570 204SER HG117679 9.224 5.271 8.564 -0.8304 0.5410 -0.6826 204SER C17680 9.034 5.505 8.275 0.3694 -0.2976 -0.5244 204SER O17681 9.048 5.503 8.154 -0.7756 -0.7744 -0.7816 205SER N17682 8.922 5.559 8.331 -0.2899 -0.9504 -0.0685 205SER HN17683 8.894 5.551 8.427 0.3619 2.0354 0.4675 205SER CA17684 8.828 5.633 8.249 -1.2171 0.2851 0.1593 205SER HA17685 8.810 5.572 8.162 -1.4552 2.3148 -1.2806 205SER CB17686 8.693 5.654 8.322 0.4538 0.4259 0.2831 205SER HB117687 8.665 5.547 8.333 2.6269 0.0873 4.3875 205SER HB217688 8.618 5.700 8.254 1.1945 1.1545 -0.0634 205SER OG17689 8.709 5.705 8.459 0.2328 -0.4490 0.5307 205SER HG117690 8.717 5.632 8.521 -2.5531 1.1941 3.1125 205SER C17691 8.880 5.762 8.200 -0.6534 -0.7482 -0.0623 205SER O17692 8.863 5.797 8.085 0.7001 -0.3562 0.2701 206THR N17693 8.958 5.828 8.284 -0.3974 0.2027 -0.1084 206THR HN17694 8.958 5.808 8.382 -1.7027 -0.4513 -0.2272 206THR CA17695 9.026 5.946 8.239 -0.4477 -1.0410 -0.0628 206THR HA17696 8.959 6.022 8.201 0.3331 -0.4202 -0.2053 206THR CB17697 9.099 6.019 8.351 0.3042 0.2326 -0.4347 206THR HB17698 9.177 5.953 8.394 1.3555 0.4078 -1.9898 206THR OG117699 9.010 6.051 8.452 -0.0359 0.0464 -0.3180 206THR HG117700 9.003 5.972 8.507 -0.2367 -0.5896 -1.2259 206THR CG217701 9.172 6.149 8.306 0.1708 1.0937 -0.3684 206THR HG2117702 9.273 6.117 8.272 0.4455 -1.4722 2.4676 206THR HG2217703 9.195 6.210 8.396 -0.0585 -0.8076 1.0426 206THR HG2317704 9.116 6.211 8.233 0.3265 0.8786 -0.6763 206THR C17705 9.123 5.921 8.130 0.2166 0.3302 0.4517 206THR O17706 9.128 5.998 8.036 0.3100 -0.0236 -0.3641 207THR N17707 9.204 5.812 8.136 -0.5553 -0.4647 0.1091 207THR HN17708 9.203 5.747 8.211 -0.7576 0.5304 0.9977 207THR CA17709 9.299 5.782 8.030 -0.7273 -0.3219 0.0734 207THR HA17710 9.354 5.874 8.019 -0.9188 -0.3499 -1.2822 207THR CB17711 9.392 5.670 8.071 -0.1447 0.0847 -0.3016 207THR HB17712 9.339 5.582 8.112 0.6424 -0.9802 -1.5040 207THR OG117713 9.483 5.700 8.175 0.5915 0.2337 -1.3891 207THR HG117714 9.431 5.743 8.244 2.0672 0.3354 -0.2815 207THR CG217715 9.478 5.606 7.958 -0.1547 0.6576 0.0068 207THR HG2117716 9.569 5.556 7.998 2.0042 2.9700 -1.6691 207THR HG2217717 9.530 5.671 7.884 0.0311 -1.5426 -1.9045 207THR HG2317718 9.425 5.531 7.897 -0.2569 2.3611 -2.1203 207THR C17719 9.239 5.760 7.898 0.1528 -0.6632 -0.4787 207THR O17720 9.272 5.825 7.798 -0.2418 -0.6545 0.1739 208VAL N17721 9.134 5.679 7.895 -0.2888 -0.6617 0.3324 208VAL HN17722 9.096 5.637 7.977 -0.8219 -0.0559 0.4026 208VAL CA17723 9.055 5.659 7.774 -0.0495 -0.1970 0.2124 208VAL HA17724 9.119 5.630 7.691 -0.1134 -2.2227 0.8056 208VAL CB17725 8.948 5.546 7.789 0.6570 -0.3440 -0.3262 208VAL HB17726 8.888 5.574 7.878 1.2820 2.3353 -0.6305 208VAL CG117727 8.841 5.544 7.677 -0.3329 -0.5678 -0.5988 208VAL HG1117728 8.885 5.505 7.582 -0.0238 -1.0181 -0.2718 208VAL HG1217729 8.776 5.633 7.660 -0.0171 -0.2547 -0.1881 208VAL HG1317730 8.769 5.464 7.703 -2.0028 1.0196 -0.0812 208VAL CG217731 9.021 5.417 7.819 0.4314 -0.1505 0.8134 208VAL HG2117732 8.948 5.339 7.848 -1.8195 0.0785 -3.4289 208VAL HG2217733 9.099 5.421 7.898 3.5333 -1.2001 -1.9530 208VAL HG2317734 9.072 5.371 7.731 -2.0254 0.7192 -1.1680 208VAL C17735 8.975 5.783 7.732 0.3338 -0.0499 -0.0257 208VAL O17736 8.946 5.796 7.619 0.1747 -0.2124 0.4114 209GLY N17737 8.941 5.866 7.832 -0.1328 0.1779 0.0568 209GLY HN17738 8.988 5.851 7.919 -0.7406 1.7219 0.6849 209GLY CA17739 8.828 5.959 7.825 0.2260 -0.1753 0.5074 209GLY HA117740 8.775 5.950 7.918 -0.4613 -0.0806 0.1305 209GLY HA217741 8.760 5.941 7.743 -1.9857 -2.2968 2.6726 209GLY C17742 8.872 6.107 7.816 -0.0032 0.7423 -0.2434 209GLY O17743 8.794 6.192 7.771 -0.0592 0.0494 -1.0552 210PHE N17744 9.000 6.136 7.844 0.8017 0.3977 0.0042 210PHE HN17745 9.043 6.057 7.887 0.0580 -1.6179 -2.6632 210PHE CA17746 9.068 6.259 7.810 -0.0745 0.1916 0.3374 210PHE HA17747 9.003 6.305 7.737 0.6039 0.5874 -0.0374 210PHE CB17748 9.077 6.347 7.935 -0.3448 -0.1262 -0.7800 210PHE HB117749 9.118 6.287 8.020 0.8363 -0.4671 -1.5652 210PHE HB217750 8.983 6.382 7.983 -0.1126 -0.2541 -0.2217 210PHE CG17751 9.162 6.470 7.912 0.2821 0.1567 -0.6100 210PHE CD117752 9.282 6.500 7.983 -0.2250 0.1447 0.1396 210PHE HD117753 9.329 6.432 8.052 1.3352 1.0038 -0.0105 210PHE CE117754 9.363 6.614 7.950 0.5542 -0.5805 0.2832 210PHE HE117755 9.446 6.632 8.017 0.4235 2.0444 -0.1469 210PHE CZ17756 9.311 6.707 7.857 -0.3626 -0.1097 0.0081 210PHE HZ17757 9.373 6.794 7.841 2.0622 -1.8453 -0.5337 210PHE CD217758 9.113 6.569 7.826 -0.3831 0.1063 0.1336 210PHE HD217759 9.020 6.555 7.772 0.1670 0.2806 -0.8848 210PHE CE217760 9.185 6.691 7.803 0.2593 -0.0105 0.3881 210PHE HE217761 9.141 6.756 7.729 -0.7750 -1.5349 -0.4051 210PHE C17762 9.207 6.238 7.738 0.3398 0.6663 0.3747 210PHE O17763 9.228 6.292 7.631 0.5078 0.1993 0.3135 211VAL N17764 9.308 6.161 7.793 0.6111 -0.2490 0.1929 211VAL HN17765 9.280 6.109 7.873 0.8390 -0.6934 -0.0133 211VAL CA17766 9.441 6.151 7.746 -0.7554 -0.2099 -0.6311 211VAL HA17767 9.483 6.251 7.740 2.6491 -1.5023 -0.5244 211VAL CB17768 9.536 6.099 7.858 0.0962 -0.2642 0.5853 211VAL HB17769 9.521 5.989 7.851 0.4784 -0.2280 -1.2821 211VAL CG117770 9.687 6.131 7.821 0.1856 -0.0305 0.5289 211VAL HG1117771 9.689 6.241 7.832 -0.3435 0.0732 -0.3685 211VAL HG1217772 9.711 6.097 7.718 0.1285 0.3801 0.3789 211VAL HG1317773 9.739 6.078 7.904 -1.0267 -0.0231 1.3346 211VAL CG217774 9.505 6.168 7.997 0.4051 -0.1716 -0.2543 211VAL HG2117775 9.545 6.271 8.011 -1.0598 0.1134 2.4631 211VAL HG2217776 9.551 6.113 8.081 1.6837 -0.3836 -1.0783 211VAL HG2317777 9.399 6.185 8.028 0.4790 -1.1510 0.5462 211VAL C17778 9.467 6.089 7.611 0.8642 -0.9423 0.3442 211VAL O17779 9.534 6.136 7.519 -0.2280 -0.1220 -0.2719 212VAL N17780 9.390 5.977 7.590 -0.3375 0.3301 0.0147 212VAL HN17781 9.331 5.946 7.664 1.2810 0.6176 1.4893 212VAL CA17782 9.399 5.910 7.461 0.0741 0.5218 0.5057 212VAL HA17783 9.502 5.897 7.430 -0.3945 -0.8161 -0.5846 212VAL CB17784 9.337 5.771 7.461 -0.3118 -0.0997 0.5285 212VAL HB17785 9.241 5.785 7.514 -0.5179 1.8622 -0.2804 212VAL CG117786 9.317 5.705 7.319 0.0458 0.2881 -0.1514 212VAL HG1117787 9.286 5.598 7.328 -1.5816 0.3297 -3.6338 212VAL HG1217788 9.408 5.688 7.258 -0.1954 -2.4392 0.1186 212VAL HG1317789 9.234 5.747 7.257 -0.0965 -1.5901 -1.3155 212VAL CG217790 9.425 5.683 7.552 0.3068 -0.0336 0.2311 212VAL HG2117791 9.519 5.660 7.498 0.4686 -0.1134 0.5487 212VAL HG2217792 9.363 5.592 7.568 -1.4472 0.2520 -3.6695 212VAL HG2317793 9.435 5.737 7.649 -1.7633 -4.8958 3.5313 212VAL C17794 9.332 5.992 7.352 0.1978 -0.2820 -0.5855 212VAL O17795 9.396 6.004 7.248 -0.1954 -0.2626 -0.1262 213PRO N17796 9.210 6.047 7.365 -0.4982 -0.4533 0.0336 213PRO CD17797 9.097 6.014 7.452 -0.4596 -0.0991 -0.7863 213PRO HD117798 9.132 6.002 7.557 -0.6309 -0.2730 -0.7477 213PRO HD217799 9.066 5.908 7.443 -0.6571 -0.1692 0.5015 213PRO CA17800 9.161 6.121 7.253 -0.1186 -0.3443 0.2415 213PRO HA17801 9.167 6.076 7.155 0.4839 1.1556 -0.4472 213PRO CB17802 9.012 6.158 7.284 0.2652 -0.3959 -0.3182 213PRO HB117803 8.951 6.089 7.223 -0.9735 -0.1979 0.6492 213PRO HB217804 8.987 6.261 7.251 1.1573 0.1008 0.4811 213PRO CG17805 8.992 6.125 7.434 -0.5148 -0.1788 -0.0330 213PRO HG117806 9.018 6.212 7.498 -0.5145 1.5274 -2.2506 213PRO HG217807 8.891 6.082 7.448 -0.5794 -0.5661 -1.5024 213PRO C17808 9.233 6.259 7.228 -0.3277 0.2956 0.2828 213PRO O17809 9.239 6.316 7.115 0.2082 0.3524 -0.2997 214PHE N17810 9.290 6.329 7.333 0.3397 0.0814 -0.4279 214PHE HN17811 9.261 6.301 7.425 0.5898 0.2189 -0.3059 214PHE CA17812 9.364 6.450 7.329 0.1666 -0.3003 0.2020 214PHE HA17813 9.309 6.516 7.264 1.3828 -1.3985 -2.0739 214PHE CB17814 9.375 6.512 7.478 -0.2102 0.5956 0.5700 214PHE HB117815 9.450 6.468 7.548 -0.9417 -0.5517 0.6522 214PHE HB217816 9.272 6.490 7.514 0.1865 -1.0032 0.7622 214PHE CG17817 9.393 6.664 7.469 -0.0467 0.7996 -1.3330 214PHE CD117818 9.524 6.715 7.469 0.3225 -0.5007 0.3647 214PHE HD117819 9.607 6.648 7.459 1.6073 1.2832 -2.2539 214PHE CE117820 9.550 6.855 7.447 0.3633 0.0552 0.3080 214PHE HE117821 9.649 6.885 7.415 -0.3325 2.7931 0.4175 214PHE CZ17822 9.442 6.940 7.439 -0.1313 -0.0279 -0.2890 214PHE HZ17823 9.461 7.039 7.402 0.9491 -0.3847 -0.7224 214PHE CD217824 9.287 6.756 7.483 0.1616 -0.4347 0.4117 214PHE HD217825 9.185 6.722 7.495 -1.2680 3.1746 -0.1978 214PHE CE217826 9.311 6.891 7.458 0.4517 -0.3201 0.1574 214PHE HE217827 9.235 6.967 7.470 0.6023 -0.3457 1.5025 214PHE C17828 9.500 6.425 7.264 -0.4672 -0.1196 0.1157 214PHE O17829 9.539 6.496 7.174 0.6486 0.3843 0.1842 215THR N17830 9.569 6.316 7.295 0.0957 -0.2025 -0.1151 215THR HN17831 9.535 6.265 7.374 2.2032 -1.1253 0.2673 215THR CA17832 9.690 6.278 7.221 -0.1284 -0.2451 0.0476 215THR HA17833 9.752 6.366 7.220 -0.7878 0.3246 -3.1594 215THR CB17834 9.769 6.160 7.281 0.0482 -0.1451 0.4780 215THR HB17835 9.720 6.061 7.262 0.6408 -0.9734 2.8920 215THR OG117836 9.784 6.171 7.422 -0.0337 -0.1214 0.3433 215THR HG117837 9.695 6.150 7.452 -0.2089 2.4313 1.9696 215THR CG217838 9.909 6.159 7.221 -0.7647 0.4838 -0.4573 215THR HG2117839 9.985 6.100 7.276 0.4444 1.1051 -1.4178 215THR HG2217840 9.960 6.257 7.226 -1.1681 0.6308 0.9849 215THR HG2317841 9.912 6.126 7.115 -0.5747 -1.0478 0.0068 215THR C17842 9.668 6.246 7.075 1.1456 0.4937 -0.5910 215THR O17843 9.742 6.285 6.986 -0.2576 0.2873 0.2628 216ILE N17844 9.550 6.178 7.041 0.3331 0.2656 -0.0390 216ILE HN17845 9.496 6.135 7.114 1.9567 0.2566 1.2317 216ILE CA17846 9.511 6.163 6.907 0.0682 0.6867 -0.3309 216ILE HA17847 9.598 6.120 6.859 1.5824 0.4417 2.4327 216ILE CB17848 9.383 6.075 6.884 -0.8170 -0.3000 -0.0145 216ILE HB17849 9.298 6.100 6.951 -0.3712 1.4792 -0.0725 216ILE CG217850 9.335 6.082 6.732 0.1615 0.2710 0.8110 216ILE HG2117851 9.266 5.997 6.712 0.8478 -0.1674 0.2102 216ILE HG2217852 9.419 6.058 6.663 0.7941 -1.0463 1.9860 216ILE HG2317853 9.290 6.180 6.707 2.3237 1.3763 1.0428 216ILE CG117854 9.420 5.928 6.935 0.3007 -0.6102 0.8668 216ILE HG1117855 9.477 5.926 7.031 -1.9270 -0.4649 2.2505 216ILE HG1217856 9.476 5.873 6.856 -0.8219 -0.7398 0.1340 216ILE CD17857 9.299 5.836 6.956 -0.4934 -0.4626 0.1339 216ILE HD117858 9.263 5.847 7.060 1.6057 -0.1362 0.8739 216ILE HD217859 9.328 5.730 6.938 0.5600 0.0878 -1.6829 216ILE HD317860 9.210 5.842 6.890 -1.8281 -1.7881 1.7192 216ILE C17861 9.491 6.293 6.832 -0.1736 -0.6145 0.1717 216ILE O17862 9.537 6.312 6.721 -0.5053 0.0313 0.2535 217MET N17863 9.414 6.394 6.892 -0.1003 0.1435 0.5637 217MET HN17864 9.368 6.387 6.979 0.8540 -2.5985 0.9432 217MET CA17865 9.400 6.533 6.838 -0.5629 -0.9797 -0.2640 217MET HA17866 9.347 6.526 6.744 -0.8843 0.7505 -0.2335 217MET CB17867 9.298 6.622 6.911 0.0830 -0.5000 -0.0560 217MET HB117868 9.306 6.730 6.884 -1.2943 -0.7074 -1.4046 217MET HB217869 9.313 6.609 7.021 0.3656 -1.2489 -0.1769 217MET CG17870 9.149 6.574 6.889 -0.3929 -0.5271 0.5363 217MET HG117871 9.137 6.467 6.914 -2.1972 -0.6764 -0.7177 217MET HG217872 9.120 6.591 6.782 0.0761 0.2741 0.5275 217MET SD17873 9.027 6.650 7.013 0.0969 0.5369 0.4522 217MET CE17874 9.048 6.812 6.948 -0.1634 -0.0416 -0.4940 217MET HE117875 9.145 6.858 6.975 -1.0379 1.2646 0.5905 217MET HE217876 8.976 6.885 6.991 1.4858 1.7962 -0.6944 217MET HE317877 9.038 6.832 6.839 0.0018 -1.1451 -0.7215 217MET C17878 9.533 6.611 6.827 0.2415 0.2394 0.0915 217MET O17879 9.557 6.684 6.731 0.5185 0.1053 0.0288 218LEU N17880 9.621 6.596 6.927 -0.2389 0.2017 -0.2474 218LEU HN17881 9.586 6.549 7.007 1.3048 -0.6320 -0.0258 218LEU CA17882 9.763 6.644 6.919 -0.7594 -0.6231 -0.8148 218LEU HA17883 9.765 6.751 6.911 1.3316 -0.5402 0.1851 218LEU CB17884 9.815 6.610 7.059 0.3203 -0.3594 -0.0699 218LEU HB117885 9.807 6.501 7.081 -0.9030 -0.5724 -1.4277 218LEU HB217886 9.745 6.656 7.131 -0.7163 1.3968 -2.0777 218LEU CG17887 9.960 6.646 7.084 0.2059 -0.2588 -0.5944 218LEU HG17888 10.022 6.589 7.011 1.1113 0.0609 -0.0849 218LEU CD117889 10.001 6.797 7.054 -0.1065 -0.0473 -0.8502 218LEU HD1117890 9.979 6.828 6.950 -2.3873 2.6729 0.3176 218LEU HD1217891 10.111 6.801 7.070 -0.3226 1.6582 0.5893 218LEU HD1317892 9.946 6.868 7.119 -0.6176 -1.1430 -0.0463 218LEU CD217893 10.012 6.616 7.227 0.2704 0.5115 0.5926 218LEU HD2117894 10.114 6.573 7.221 0.4596 1.1579 -1.5848 218LEU HD2217895 9.956 6.534 7.278 1.6284 -1.5532 -1.0395 218LEU HD2317896 10.027 6.711 7.282 1.4304 0.6825 0.0150 218LEU C17897 9.845 6.579 6.806 -0.2875 -0.8960 0.3512 218LEU O17898 9.919 6.642 6.726 -0.1093 -0.2318 0.5673 219THR N17899 9.834 6.449 6.786 -0.0666 -0.4362 -0.4757 219THR HN17900 9.773 6.392 6.840 -1.1080 -0.6481 -1.8226 219THR CA17901 9.898 6.379 6.668 0.6664 0.1040 -0.2692 219THR HA17902 10.002 6.407 6.656 0.7014 -0.1923 -0.6781 219THR CB17903 9.893 6.225 6.682 -0.8748 -0.0265 -0.0935 219THR HB17904 9.790 6.192 6.706 -0.2487 -0.3371 2.4964 219THR OG117905 9.991 6.190 6.778 -0.5124 0.3427 0.5118 219THR HG117906 9.991 6.266 6.838 -0.9401 0.6669 0.1119 219THR CG217907 9.937 6.140 6.557 -0.0155 -0.7610 -0.4078 219THR HG2117908 10.037 6.182 6.531 0.1609 -1.1184 -0.3045 219THR HG2217909 9.868 6.147 6.470 -1.6300 2.0887 0.9709 219THR HG2317910 9.962 6.035 6.581 0.6444 -1.1142 -2.4208 219THR C17911 9.834 6.420 6.535 -0.1492 0.2176 0.2164 219THR O17912 9.910 6.442 6.439 0.0889 0.1522 -0.2486 220CYS N17913 9.707 6.435 6.527 -0.2554 0.3345 -0.1241 220CYS HN17914 9.649 6.428 6.608 -1.3318 2.3408 -0.6498 220CYS CA17915 9.637 6.492 6.413 0.8436 0.0438 0.1819 220CYS HA17916 9.669 6.427 6.333 -0.7209 -1.6037 0.8240 220CYS CB17917 9.478 6.467 6.419 -0.6322 0.1279 -0.3437 220CYS HB117918 9.424 6.517 6.336 1.9653 1.1096 -1.5599 220CYS HB217919 9.439 6.505 6.516 -0.1865 -2.2669 0.8583 220CYS SG17920 9.445 6.289 6.408 -0.1288 0.1546 -0.1912 220CYS HG117921 9.441 6.263 6.538 -1.3126 1.2226 0.0091 220CYS C17922 9.682 6.636 6.381 0.3886 -0.4331 -0.3886 220CYS O17923 9.716 6.676 6.267 -0.5901 -0.2722 0.0213 221TYR N17924 9.689 6.726 6.487 -0.4195 0.3508 0.1668 221TYR HN17925 9.664 6.703 6.581 -0.0662 0.3156 0.2548 221TYR CA17926 9.722 6.863 6.450 0.3727 -0.2533 0.5859 221TYR HA17927 9.684 6.878 6.350 0.8038 -3.0293 -0.0917 221TYR CB17928 9.663 6.968 6.540 -0.0146 0.2137 0.6361 221TYR HB117929 9.706 7.070 6.532 1.5041 -0.4519 -0.1941 221TYR HB217930 9.682 6.955 6.648 0.6507 1.1299 0.6424 221TYR CG17931 9.514 6.980 6.510 0.2766 0.2441 -0.7895 221TYR CD117932 9.463 7.041 6.398 -0.1686 0.4962 1.1658 221TYR HD117933 9.535 7.075 6.325 -0.5236 1.9181 1.4348 221TYR CE117934 9.327 7.032 6.357 0.1863 -0.3188 -0.1058 221TYR HE117935 9.297 7.085 6.268 0.2166 3.6633 2.0209 221TYR CZ17936 9.238 6.973 6.448 0.1781 -0.2346 0.9613 221TYR OH17937 9.103 6.975 6.408 0.0410 0.3821 -0.2740 221TYR HH17938 9.058 6.915 6.468 -1.1041 -0.4538 -1.8630 221TYR CD217939 9.419 6.926 6.602 0.2627 0.0099 -0.8017 221TYR HD217940 9.454 6.900 6.700 1.6526 -0.6891 -1.4544 221TYR CE217941 9.281 6.927 6.573 -1.0705 -0.3179 -0.1023 221TYR HE217942 9.205 6.897 6.643 1.1400 0.9777 3.0740 221TYR C17943 9.870 6.888 6.433 -0.4887 -0.0575 -0.5106 221TYR O17944 9.906 6.982 6.366 -0.1618 0.4782 0.0651 222PHE N17945 9.962 6.802 6.480 0.2398 0.0728 -0.2630 222PHE HN17946 9.923 6.727 6.533 -1.8059 1.1430 -0.1755 222PHE CA17947 10.104 6.793 6.454 -0.5801 0.0903 -0.4658 222PHE HA17948 10.151 6.890 6.460 -0.6862 0.0730 0.7763 222PHE CB17949 10.165 6.700 6.565 0.5945 -0.5886 0.1968 222PHE HB117950 10.104 6.607 6.564 0.7458 -0.6913 0.3343 222PHE HB217951 10.151 6.748 6.664 1.2294 0.4841 -0.2213 222PHE CG17952 10.310 6.655 6.555 -0.2159 -0.2627 0.1916 222PHE CD117953 10.337 6.522 6.576 0.2337 0.3051 0.4518 222PHE HD117954 10.251 6.460 6.596 -0.3490 1.0517 0.3109 222PHE CE117955 10.467 6.473 6.568 0.3521 0.0274 -0.0996 222PHE HE117956 10.485 6.368 6.586 2.0597 0.2059 -0.5630 222PHE CZ17957 10.574 6.558 6.546 -0.3941 -0.1105 0.7704 222PHE HZ17958 10.673 6.519 6.527 -1.7553 -2.9181 -1.2693 222PHE CD217959 10.420 6.742 6.536 0.2359 -0.1980 0.3381 222PHE HD217960 10.401 6.844 6.505 -0.3488 -0.8164 -1.4851 222PHE CE217961 10.548 6.694 6.520 -0.7098 0.7717 0.4053 222PHE HE217962 10.626 6.768 6.506 0.4896 -0.5036 0.1193 222PHE C17963 10.136 6.746 6.314 0.1594 -0.3959 -0.2429 222PHE O17964 10.232 6.797 6.255 0.1190 0.1995 -0.0079 223PHE N17965 10.060 6.650 6.255 -0.0910 0.1916 0.1722 223PHE HN17966 10.002 6.603 6.322 -0.1833 -0.2750 -0.2359 223PHE CA17967 10.079 6.598 6.121 0.4843 -0.1788 0.8639 223PHE HA17968 10.171 6.627 6.073 1.0350 -3.1268 -0.1059 223PHE CB17969 10.072 6.442 6.116 0.3493 -0.6615 0.3815 223PHE HB117970 10.070 6.409 6.010 0.0197 1.2894 -0.2455 223PHE HB217971 9.986 6.408 6.177 -0.5191 -0.8903 -0.9277 223PHE CG17972 10.190 6.388 6.177 -1.0843 -0.5385 0.5154 223PHE CD117973 10.198 6.312 6.291 0.7150 -0.5436 -0.8920 223PHE HD117974 10.108 6.294 6.348 1.8858 1.7665 1.9325 223PHE CE117975 10.319 6.263 6.338 -0.5939 0.1719 0.2644 223PHE HE117976 10.320 6.203 6.428 0.9246 -1.9080 -1.0460 223PHE CZ17977 10.438 6.302 6.278 -0.1667 0.9623 -0.2460 223PHE HZ17978 10.530 6.254 6.309 -1.1627 -1.8800 -1.3983 223PHE CD217979 10.311 6.419 6.107 0.0562 0.2940 0.6738 223PHE HD217980 10.313 6.480 6.018 -0.7180 -0.5657 0.0444 223PHE CE217981 10.429 6.371 6.160 -0.4923 0.3011 -0.0255 223PHE HE217982 10.522 6.389 6.107 0.2034 0.1826 1.1143 223PHE C17983 9.985 6.643 6.012 0.3688 0.2876 -0.0537 223PHE O17984 10.006 6.606 5.895 0.0510 0.1806 -0.5704 224ILE N17985 9.882 6.727 6.037 0.0608 0.0508 -0.4846 224ILE HN17986 9.852 6.748 6.130 1.6973 -1.0412 0.3386 224ILE CA17987 9.816 6.803 5.936 -0.3799 0.1437 -0.2378 224ILE HA17988 9.801 6.731 5.856 -0.4905 -0.0255 -0.0670 224ILE CB17989 9.669 6.857 5.978 0.2440 -0.1607 -0.1399 224ILE HB17990 9.680 6.914 6.072 0.1035 -0.1434 -0.1343 224ILE CG217991 9.604 6.946 5.874 0.3972 0.1707 -0.0468 224ILE HG2117992 9.623 6.905 5.772 -0.4720 -0.7523 0.1506 224ILE HG2217993 9.651 7.047 5.875 -1.6544 1.1696 0.1972 224ILE HG2317994 9.497 6.960 5.898 0.4775 -1.9717 1.9428 224ILE CG117995 9.569 6.742 6.002 0.0742 -0.2245 0.0854 224ILE HG1117996 9.621 6.645 6.011 -1.4129 -1.2144 -1.3779 224ILE HG1217997 9.510 6.730 5.909 2.1262 0.4186 -1.3833 224ILE CD17998 9.464 6.766 6.114 -1.2810 -0.5518 0.7551 224ILE HD117999 9.400 6.855 6.097 -2.8230 -1.4635 1.4675 224ILE HD218000 9.515 6.778 6.212 -1.4217 0.7468 0.6876 224ILE HD318001 9.389 6.684 6.111 -2.0043 0.1271 -0.3792 224ILE C18002 9.906 6.907 5.882 0.0346 0.6102 0.5528 224ILE O18003 9.966 6.987 5.957 -0.6334 0.0997 0.1711 225ALA N18004 9.916 6.911 5.750 0.0987 -0.2126 0.1941 225ALA HN18005 9.904 6.829 5.694 0.7069 0.5639 -1.1148 225ALA CA18006 9.976 7.014 5.668 0.4555 0.0947 -0.6071 225ALA HA18007 9.954 6.980 5.568 -1.3994 2.1352 -0.9621 225ALA CB18008 9.916 7.152 5.680 -0.3565 -0.0195 0.4157 225ALA HB118009 9.955 7.209 5.594 2.6236 -2.2277 0.1304 225ALA HB218010 9.947 7.203 5.774 -1.6018 -0.5416 1.1372 225ALA HB318011 9.805 7.152 5.674 -0.4877 -2.5598 1.5645 225ALA C18012 10.129 7.012 5.678 0.1165 -0.1732 -0.5420 225ALA O18013 10.188 7.102 5.621 0.0957 -0.3313 -0.0430 226GLN N18014 10.190 6.914 5.743 -0.0757 -0.0928 -0.3735 226GLN HN18015 10.140 6.846 5.796 -0.6423 1.7808 1.6262 226GLN CA18016 10.333 6.905 5.753 -0.8559 -0.0409 0.0503 226GLN HA18017 10.382 6.992 5.713 -2.1808 0.9499 0.5444 226GLN CB18018 10.370 6.875 5.901 -0.0046 -0.2426 -0.2443 226GLN HB118019 10.480 6.861 5.916 0.0834 0.1589 -0.5135 226GLN HB218020 10.315 6.789 5.947 1.2287 -0.6382 0.5604 226GLN CG18021 10.324 6.992 5.990 -0.6354 0.3030 0.2430 226GLN HG118022 10.366 6.970 6.090 -1.2450 0.1420 0.4679 226GLN HG218023 10.214 6.997 6.000 -0.6442 -1.2295 1.3401 226GLN CD18024 10.375 7.126 5.941 -0.1662 0.9109 0.4723 226GLN OE118025 10.474 7.148 5.864 -0.1338 0.6076 -0.3245 226GLN NE218026 10.309 7.230 6.003 0.0794 0.4186 0.6019 226GLN HE2118027 10.233 7.207 6.063 0.2963 -0.5139 0.5370 226GLN HE2218028 10.321 7.321 5.962 -1.0242 0.6253 0.7004 226GLN C18029 10.403 6.798 5.667 -0.3957 0.0765 -0.1612 226GLN O18030 10.519 6.803 5.637 -0.1075 -0.0139 -0.5130 227THR N18031 10.324 6.700 5.612 -0.1828 0.3015 0.2372 227THR HN18032 10.225 6.699 5.627 -0.3995 0.9422 -1.0273 227THR CA18033 10.375 6.586 5.531 0.0974 0.2944 0.7046 227THR HA18034 10.482 6.578 5.546 0.2330 -1.3099 -0.9062 227THR CB18035 10.314 6.452 5.573 -0.7849 0.2465 -0.0370 227THR HB18036 10.363 6.365 5.524 -2.0861 -1.0944 0.9458 227THR OG118037 10.176 6.444 5.539 0.3219 -0.6730 0.2740 227THR HG118038 10.174 6.367 5.482 -1.3101 -3.1372 3.3550 227THR CG218039 10.326 6.439 5.726 0.6824 1.0601 0.3595 227THR HG2118040 10.432 6.421 5.756 1.0890 -0.5764 -1.8026 227THR HG2218041 10.260 6.352 5.747 -0.6334 2.1020 0.6673 227THR HG2318042 10.279 6.519 5.787 -0.6305 -0.4350 1.3969 227THR C18043 10.351 6.617 5.377 -0.0327 0.1338 -0.0455 227THR O18044 10.385 6.521 5.307 -0.4942 0.1175 -0.7090 228ILE N18045 10.303 6.733 5.328 0.2284 -0.4257 -0.5302 228ILE HN18046 10.262 6.802 5.387 0.3989 -0.3123 -0.5453 228ILE CA18047 10.267 6.757 5.189 -0.2667 0.5635 -0.5110 228ILE HA18048 10.341 6.697 5.138 -1.9611 -1.6568 -0.4695 228ILE CB18049 10.122 6.726 5.150 -0.0480 0.0769 0.3921 228ILE HB18050 10.126 6.762 5.045 2.7674 -4.0809 -1.1823 228ILE CG218051 10.092 6.578 5.140 -0.4527 -0.3160 0.2577 228ILE HG2118052 10.102 6.530 5.240 -1.8654 -0.3548 0.4080 228ILE HG2218053 10.163 6.525 5.074 0.1290 -0.6593 1.1345 228ILE HG2318054 9.990 6.557 5.102 -0.5817 0.8067 -0.0571 228ILE CG118055 10.005 6.792 5.224 0.2840 0.2132 0.2179 228ILE HG1118056 10.025 6.901 5.234 0.8383 0.4016 -2.4339 228ILE HG1218057 9.974 6.750 5.323 -0.5592 1.6376 0.5873 228ILE CD18058 9.876 6.781 5.138 -0.1944 -0.8925 -0.3107 228ILE HD118059 9.800 6.860 5.158 1.4785 0.4966 0.8337 228ILE HD218060 9.832 6.683 5.165 3.0854 -1.9845 1.7129 228ILE HD318061 9.899 6.774 5.029 -2.9503 -1.2864 -0.9472 228ILE C18062 10.290 6.906 5.152 -0.6948 0.0222 0.9311 228ILE O18063 10.291 6.994 5.235 0.1541 0.2500 0.1276 229ALA N18064 10.317 6.946 5.023 0.5226 -0.1378 0.0169 229ALA HN18065 10.327 6.876 4.953 -0.7625 0.6484 -0.9854 229ALA CA18066 10.320 7.080 4.969 0.0105 0.1293 -0.0329 229ALA HA18067 10.369 7.141 5.044 -0.1053 2.5298 -1.7832 229ALA CB18068 10.387 7.087 4.831 0.6269 0.5679 -0.2082 229ALA HB118069 10.474 7.018 4.824 -0.9804 -1.7673 1.2535 229ALA HB218070 10.398 7.193 4.798 -1.1193 1.3200 1.4388 229ALA HB318071 10.318 7.043 4.756 -0.6556 0.4961 0.9754 229ALA C18072 10.177 7.136 4.959 0.0132 0.2350 -0.0452 229ALA O18073 10.148 7.251 4.995 0.7420 -0.1878 -0.4224 230GLY N18074 10.084 7.055 4.906 0.4714 -0.2026 -0.0814 230GLY HN18075 10.103 6.963 4.871 1.2393 -0.3765 0.7447 230GLY CA18076 9.943 7.086 4.895 -0.2754 0.4349 -0.3659 230GLY HA118077 9.911 7.087 4.998 -0.3901 -0.2174 -0.3919 230GLY HA218078 9.896 7.006 4.839 1.0220 0.1782 -1.1361 230GLY C18079 9.908 7.210 4.834 -0.5586 -0.3321 0.0226 230GLY O18080 9.977 7.250 4.741 -0.1264 0.6207 0.2184 231HSD N18081 9.812 7.292 4.890 0.2623 0.3249 0.2756 231HSD HN18082 9.752 7.266 4.965 -0.4491 -0.8119 -0.6598 231HSD CA18083 9.808 7.435 4.860 0.0009 -0.2370 0.4276 231HSD HA18084 9.873 7.453 4.775 1.4279 -2.2480 1.0224 231HSD CB18085 9.657 7.477 4.829 -0.2913 0.1784 0.0411 231HSD HB118086 9.670 7.584 4.804 -1.2563 0.6111 1.3007 231HSD HB218087 9.599 7.456 4.921 0.7341 0.0963 0.6849 231HSD ND118088 9.629 7.412 4.588 0.2587 0.1948 0.2109 231HSD HD118089 9.715 7.449 4.552 -1.2006 1.7408 -1.9625 231HSD CG18090 9.597 7.398 4.719 -0.1089 0.8196 0.0608 231HSD CE118091 9.530 7.350 4.515 -0.2321 -0.2084 -0.2734 231HSD HE118092 9.531 7.349 4.406 0.3063 2.1184 -0.3389 231HSD NE218093 9.443 7.287 4.593 0.5698 -0.0606 -0.1781 231HSD CD218094 9.480 7.321 4.724 0.0400 -0.0757 0.5043 231HSD HD218095 9.443 7.268 4.811 0.9210 -1.4997 0.0550 231HSD C18096 9.859 7.516 4.975 0.6370 0.5402 -0.9270 231HSD O18097 9.869 7.637 4.976 -0.3140 0.0315 0.5358 232PHE N18098 9.898 7.447 5.082 0.3667 -0.4285 -0.1838 232PHE HN18099 9.891 7.348 5.085 -2.6992 -0.6520 -4.7025 232PHE CA18100 9.953 7.512 5.207 -0.0125 -0.1653 0.0155 232PHE HA18101 9.881 7.577 5.255 0.4989 1.0512 -0.8197 232PHE CB18102 9.985 7.393 5.304 1.0876 0.3781 0.5175 232PHE HB118103 10.032 7.435 5.396 0.9645 -0.8948 1.2013 232PHE HB218104 10.055 7.314 5.267 -0.5206 0.1324 -2.2610 232PHE CG18105 9.863 7.324 5.352 -0.3349 -0.2870 0.3096 232PHE CD118106 9.842 7.186 5.329 -0.3709 -0.6729 0.3499 232PHE HD118107 9.923 7.128 5.288 -1.4619 -0.5562 -2.1691 232PHE CE118108 9.721 7.124 5.353 0.4525 0.1431 0.4166 232PHE HE118109 9.716 7.019 5.331 1.3622 0.4772 -1.5826 232PHE CZ18110 9.618 7.197 5.414 0.3398 -0.1256 0.1438 232PHE HZ18111 9.529 7.138 5.429 1.2438 -1.3293 0.9250 232PHE CD218112 9.759 7.396 5.412 0.0128 0.0363 0.1906 232PHE HD218113 9.777 7.502 5.423 -2.0077 0.5838 -1.2336 232PHE CE218114 9.632 7.332 5.439 -0.1892 -0.3511 -0.0830 232PHE HE218115 9.560 7.395 5.488 0.4280 -0.0124 0.4154 232PHE C18116 10.072 7.595 5.182 -0.2942 0.7131 0.3294 232PHE O18117 10.092 7.702 5.236 -0.2375 0.3637 -0.4833 233ARG N18118 10.161 7.551 5.096 0.2913 0.2291 0.8390 233ARG HN18119 10.142 7.464 5.051 -0.4524 1.0076 -0.3989 233ARG CA18120 10.284 7.612 5.053 -0.1235 -0.3762 0.8520 233ARG HA18121 10.307 7.684 5.130 -3.1547 0.2012 1.3646 233ARG CB18122 10.401 7.502 5.056 -0.3882 0.3953 0.1856 233ARG HB118123 10.493 7.559 5.035 1.3449 -0.9953 3.3184 233ARG HB218124 10.384 7.434 4.969 -3.0993 1.9239 -0.6132 233ARG CG18125 10.420 7.421 5.183 -0.7267 -0.0628 0.5777 233ARG HG118126 10.503 7.355 5.150 -0.3954 1.4541 -1.9954 233ARG HG218127 10.330 7.361 5.206 0.0672 -0.7210 2.0873 233ARG CD18128 10.462 7.509 5.299 -0.1055 -0.2823 -0.6272 233ARG HD118129 10.383 7.580 5.332 0.5068 -0.3474 1.0819 233ARG HD218130 10.543 7.574 5.262 -0.0549 1.6883 2.5295 233ARG NE18131 10.501 7.414 5.415 0.5671 0.2338 0.3440 233ARG HE18132 10.463 7.322 5.415 -0.4672 0.6478 0.1625 233ARG CZ18133 10.592 7.444 5.509 0.2913 0.1182 0.5790 233ARG NH118134 10.653 7.563 5.522 -0.3922 -0.0857 -0.4741 233ARG HH1118135 10.626 7.638 5.461 -0.3612 2.3352 2.2491 233ARG HH1218136 10.722 7.572 5.594 -0.2710 -0.2226 -0.5743 233ARG NH218137 10.620 7.352 5.597 0.2672 -0.2715 -0.1091 233ARG HH2118138 10.596 7.256 5.580 -1.4578 0.2390 -0.7269 233ARG HH2218139 10.698 7.379 5.654 -0.1989 -0.7348 0.7755 233ARG C18140 10.273 7.679 4.911 -0.2257 -0.8295 0.0895 233ARG O18141 10.374 7.709 4.844 0.1117 0.1558 0.1426 234LYS N18142 10.153 7.698 4.863 -0.1824 -0.0229 -0.5059 234LYS HN18143 10.069 7.665 4.906 -0.1354 -1.1302 -1.1941 234LYS CA18144 10.125 7.756 4.741 0.3857 0.4179 0.4108 234LYS HA18145 10.213 7.780 4.683 0.7544 0.4511 0.9745 234LYS CB18146 10.039 7.663 4.648 -0.2057 0.5612 -0.4911 234LYS HB118147 10.027 7.707 4.547 -0.9991 0.0856 -0.6138 234LYS HB218148 9.935 7.659 4.687 -0.8673 -1.5555 -2.2498 234LYS CG18149 10.097 7.525 4.633 0.2949 0.0643 0.1650 234LYS HG118150 10.019 7.476 4.571 0.5934 0.3158 -0.4166 234LYS HG218151 10.092 7.458 4.722 4.1116 -2.1325 -1.0317 234LYS CD18152 10.236 7.511 4.560 0.3573 0.5961 -0.3397 234LYS HD118153 10.314 7.557 4.625 -0.4759 0.6112 0.6786 234LYS HD218154 10.240 7.572 4.467 0.4959 -0.3016 -0.9340 234LYS CE18155 10.289 7.366 4.539 0.2564 -0.8546 0.7195 234LYS HE118156 10.304 7.327 4.641 -0.6590 0.2923 1.3231 234LYS HE218157 10.387 7.367 4.487 -0.0300 1.0554 0.1147 234LYS NZ18158 10.190 7.298 4.454 -0.5582 -0.3571 0.2625 234LYS HZ118159 10.184 7.198 4.484 0.7698 -0.7569 -0.7110 234LYS HZ218160 10.205 7.293 4.352 -2.2677 -1.1841 0.0139 234LYS HZ318161 10.102 7.350 4.474 0.1479 0.0713 2.6619 234LYS C18162 10.052 7.892 4.762 0.0298 0.1125 -0.4398 234LYS O18163 9.954 7.899 4.833 0.2463 -0.1246 -0.2893 235GLU N18164 10.092 7.999 4.689 0.1313 -0.1365 0.0074 235GLU HN18165 10.147 7.979 4.609 0.1824 -0.1180 0.0381 235GLU CA18166 10.044 8.132 4.704 0.9534 0.3626 0.5131 235GLU HA18167 10.029 8.148 4.810 0.2154 0.6086 0.3825 235GLU CB18168 10.156 8.235 4.661 0.2183 -0.1406 -0.9090 235GLU HB118169 10.102 8.330 4.684 -0.5994 -0.3542 -1.8572 235GLU HB218170 10.185 8.233 4.553 2.1583 0.2660 -0.4352 235GLU CG18171 10.283 8.234 4.747 -0.4988 0.8048 0.0857 235GLU HG118172 10.332 8.135 4.743 -0.9699 0.5821 -0.4152 235GLU HG218173 10.260 8.250 4.854 -0.9078 -0.6848 0.2348 235GLU CD18174 10.391 8.329 4.698 -0.6344 0.4590 -0.2078 235GLU OE118175 10.515 8.289 4.691 -0.6322 0.2069 0.5312 235GLU OE218176 10.361 8.448 4.672 -0.2838 -0.2879 -0.4882 235GLU C18177 9.912 8.166 4.637 0.1157 0.2455 -0.1721 235GLU O18178 9.839 8.260 4.677 -0.2526 -0.2821 0.0766 236ARG N18179 9.880 8.100 4.524 -0.5828 0.1565 0.6080 236ARG HN18180 9.934 8.030 4.479 0.9821 1.9335 -0.4524 236ARG CA18181 9.772 8.138 4.441 0.0216 -0.0265 0.0737 236ARG HA18182 9.803 8.229 4.391 2.4763 -0.7500 0.1615 236ARG CB18183 9.746 8.029 4.332 -0.6842 0.5336 0.4126 236ARG HB118184 9.647 8.036 4.282 -0.0954 -2.8642 -1.5278 236ARG HB218185 9.744 7.928 4.378 -0.1106 -0.0152 -0.7150 236ARG CG18186 9.853 8.012 4.220 -0.4216 0.6350 0.7059 236ARG HG118187 9.828 7.926 4.154 -2.2257 2.1614 -0.7238 236ARG HG218188 9.954 7.987 4.257 -0.7564 -2.4511 -0.2167 236ARG CD18189 9.857 8.144 4.136 -0.1114 0.1174 0.5347 236ARG HD118190 9.933 8.122 4.058 0.7450 -0.3209 1.4681 236ARG HD218191 9.879 8.232 4.200 1.1288 0.5370 -0.4397 236ARG NE18192 9.723 8.164 4.071 -0.9792 -0.2479 0.1482 236ARG HE18193 9.645 8.104 4.090 -0.2406 -1.2194 0.1614 236ARG CZ18194 9.707 8.252 3.969 0.1064 -0.8117 -0.2061 236ARG NH118195 9.791 8.356 3.955 0.6273 0.1393 0.1310 236ARG HH1118196 9.887 8.336 3.974 0.3079 -0.0415 1.6332 236ARG HH1218197 9.759 8.426 3.891 -1.0942 -0.6276 0.0929 236ARG NH218198 9.592 8.267 3.906 0.2984 -0.2516 0.0715 236ARG HH2118199 9.530 8.201 3.949 -1.9667 1.6885 -0.0002 236ARG HH2218200 9.564 8.358 3.875 -1.2336 -0.0926 1.7652 236ARG C18201 9.627 8.148 4.500 0.3938 0.5996 0.3891 236ARG O18202 9.587 8.063 4.582 0.3106 -0.0095 0.3934 237ILE N18203 9.547 8.245 4.444 0.0234 0.4674 0.4521 237ILE HN18204 9.580 8.308 4.374 -0.2338 -0.7515 -0.8109 237ILE CA18205 9.413 8.273 4.488 0.0718 -0.1125 0.9153 237ILE HA18206 9.420 8.308 4.590 -2.2317 -0.0823 1.1041 237ILE CB18207 9.348 8.379 4.399 -0.3518 0.5653 -0.5244 237ILE HB18208 9.311 8.341 4.302 -1.1905 0.3895 -0.1463 237ILE CG218209 9.215 8.428 4.462 0.6571 -0.0212 0.0957 237ILE HG2118210 9.174 8.507 4.396 1.5088 0.4849 0.1522 237ILE HG2218211 9.228 8.475 4.562 1.0854 -0.2476 0.1522 237ILE HG2318212 9.155 8.334 4.461 0.4161 0.1330 -0.7454 237ILE CG118213 9.431 8.510 4.381 -0.6797 -0.8433 0.5169 237ILE HG1118214 9.486 8.535 4.474 -0.5230 -1.5073 0.6117 237ILE HG1218215 9.369 8.599 4.358 -0.0231 -0.5429 -0.1284 237ILE CD18216 9.529 8.514 4.259 0.8395 1.3324 -0.0460 237ILE HD118217 9.463 8.512 4.170 -1.0606 1.6471 1.3003 237ILE HD218218 9.605 8.433 4.255 0.4739 1.0186 -0.8372 237ILE HD318219 9.571 8.616 4.262 -1.1837 2.2386 -1.0020 237ILE C18220 9.321 8.151 4.481 0.1476 0.3640 0.1472 237ILE O18221 9.255 8.123 4.579 0.2181 0.2611 -0.1414 238GLU N18222 9.333 8.073 4.373 0.6170 -0.5044 -0.5528 238GLU HN18223 9.394 8.106 4.301 1.9906 1.7134 1.4817 238GLU CA18224 9.255 7.954 4.367 -0.5828 0.6021 0.3380 238GLU HA18225 9.150 7.978 4.384 -0.1980 3.6710 -0.9872 238GLU CB18226 9.272 7.890 4.226 -0.0191 0.2661 0.4063 238GLU HB118227 9.193 7.812 4.220 0.4349 -0.3364 1.9469 238GLU HB218228 9.363 7.828 4.212 -0.4055 -0.4723 1.0728 238GLU CG18229 9.252 7.993 4.109 -0.6499 -0.1539 -0.0797 238GLU HG118230 9.198 8.082 4.147 1.9841 1.8753 -0.7716 238GLU HG218231 9.192 7.938 4.033 -0.6175 -3.0046 1.8168 238GLU CD18232 9.383 8.046 4.053 0.3890 -0.4654 -0.5229 238GLU OE118233 9.466 8.104 4.126 -0.2431 -0.6669 -0.1979 238GLU OE218234 9.404 8.050 3.931 -0.1641 -0.1974 0.1314 238GLU C18235 9.280 7.845 4.468 -0.7339 0.0006 -0.7312 238GLU O18236 9.189 7.784 4.523 0.3129 0.1737 0.3012 239GLY N18237 9.412 7.818 4.503 -0.5881 0.3164 0.0233 239GLY HN18238 9.486 7.875 4.467 -0.2767 0.6896 1.1916 239GLY CA18239 9.453 7.710 4.591 0.3493 -0.6040 0.0990 239GLY HA118240 9.560 7.697 4.582 0.6302 -0.2135 2.4792 239GLY HA218241 9.403 7.616 4.571 -0.9744 0.2713 -0.9460 239GLY C18242 9.418 7.746 4.725 0.5306 -0.2948 0.8711 239GLY O18243 9.386 7.656 4.800 -0.0848 0.1596 -0.2751 240LEU N18244 9.433 7.883 4.761 0.6364 0.2711 0.1831 240LEU HN18245 9.465 7.947 4.691 0.1842 -0.2576 -0.5272 240LEU CA18246 9.404 7.935 4.895 -0.0013 0.4510 0.0183 240LEU HA18247 9.441 7.863 4.967 0.6364 -0.1448 -0.8668 240LEU CB18248 9.464 8.079 4.915 0.1035 -0.1181 0.8002 240LEU HB118249 9.433 8.138 4.827 1.9016 -3.6833 -2.4858 240LEU HB218250 9.575 8.073 4.910 0.0340 -1.1879 0.4867 240LEU CG18251 9.421 8.166 5.035 0.0351 0.4253 0.1321 240LEU HG18252 9.310 8.169 5.044 -0.0627 0.0383 -0.7797 240LEU CD118253 9.487 8.110 5.163 -0.2550 0.5933 -0.3270 240LEU HD1118254 9.428 8.020 5.192 0.6495 -0.2083 -0.9282 240LEU HD1218255 9.491 8.186 5.243 2.2474 0.6222 -0.4013 240LEU HD1318256 9.589 8.076 5.138 -0.1293 1.4801 -1.0534 240LEU CD218257 9.457 8.314 5.025 0.5433 -0.1803 0.4950 240LEU HD2118258 9.428 8.365 4.930 -0.3495 -0.8407 0.4074 240LEU HD2218259 9.566 8.332 5.012 -0.0562 2.7848 -1.6078 240LEU HD2318260 9.425 8.378 5.109 1.2570 0.7915 0.0537 240LEU C18261 9.253 7.939 4.927 -0.1198 -0.6192 -0.2710 240LEU O18262 9.220 7.918 5.047 0.8281 0.4985 0.4027 241ARG N18263 9.168 7.965 4.831 0.4701 0.4093 0.2269 241ARG HN18264 9.194 7.992 4.739 -0.0822 -0.8450 -0.3126 241ARG CA18265 9.023 7.937 4.847 0.0653 0.4376 0.3594 241ARG HA18266 8.988 7.994 4.932 3.4070 -0.4808 2.5247 241ARG CB18267 8.940 7.981 4.725 -0.2647 0.0471 0.5090 241ARG HB118268 8.833 7.962 4.748 0.0975 -1.8701 0.7814 241ARG HB218269 8.973 7.927 4.634 2.3159 0.4944 1.0972 241ARG CG18270 8.946 8.132 4.705 -0.1557 0.6421 0.0079 241ARG HG118271 9.053 8.162 4.706 0.2235 -0.4761 2.9725 241ARG HG218272 8.896 8.185 4.789 -0.5829 -0.9430 0.7935 241ARG CD18273 8.869 8.168 4.577 0.6504 0.0487 -0.5759 241ARG HD118274 8.761 8.143 4.582 0.8616 -0.8986 -0.5540 241ARG HD218275 8.918 8.114 4.493 0.1038 0.1998 -0.9989 241ARG NE18276 8.900 8.312 4.553 -0.0326 -0.0680 0.1617 241ARG HE18277 8.923 8.367 4.633 -1.4322 0.4789 0.2154 241ARG CZ18278 8.843 8.380 4.452 -0.4848 0.4040 0.2504 241ARG NH118279 8.792 8.317 4.347 0.8982 0.1739 0.1288 241ARG HH1118280 8.822 8.223 4.330 0.7233 -0.3183 2.2914 241ARG HH1218281 8.748 8.367 4.272 -0.5843 -0.2207 0.7030 241ARG NH218282 8.821 8.506 4.462 -0.3391 0.2279 0.3691 241ARG HH2118283 8.752 8.535 4.395 0.3634 0.8961 -0.0814 241ARG HH2218284 8.855 8.570 4.530 -0.5591 -0.1897 0.8756 241ARG C18285 8.991 7.793 4.873 0.0754 -0.3400 0.1031 241ARG O18286 8.906 7.761 4.959 0.2723 -0.2223 0.1825 242LYS N18287 9.054 7.693 4.799 -0.0754 -0.0433 0.6952 242LYS HN18288 9.109 7.715 4.719 -0.7899 0.2395 0.2689 242LYS CA18289 9.045 7.548 4.817 0.0505 -0.2791 0.3635 242LYS HA18290 8.941 7.519 4.813 0.3062 -1.5114 1.8040 242LYS CB18291 9.106 7.475 4.695 0.4064 0.4210 -0.3463 242LYS HB118292 9.136 7.370 4.718 2.2603 1.4070 2.1101 242LYS HB218293 9.198 7.521 4.654 0.2846 0.5707 -0.4523 242LYS CG18294 9.013 7.469 4.577 0.4118 0.2165 -0.3136 242LYS HG118295 8.971 7.567 4.546 1.2756 0.2237 -1.5065 242LYS HG218296 8.934 7.396 4.606 1.1592 -0.2464 0.6177 242LYS CD18297 9.070 7.405 4.448 0.2466 0.0701 -0.3805 242LYS HD118298 8.980 7.385 4.386 -1.1646 0.8153 1.3498 242LYS HD218299 9.122 7.309 4.467 -1.6941 -0.8283 0.7009 242LYS CE18300 9.165 7.496 4.365 0.1754 0.5633 0.1066 242LYS HE118301 9.251 7.520 4.431 -0.8716 0.3277 1.6093 242LYS HE218302 9.115 7.589 4.331 -1.4204 0.6226 2.3670 242LYS NZ18303 9.198 7.424 4.247 0.2596 -0.5362 0.0070 242LYS HZ118304 9.135 7.455 4.170 -1.8436 -2.0920 0.9938 242LYS HZ218305 9.194 7.320 4.249 2.1582 -0.6811 -1.3386 242LYS HZ318306 9.297 7.442 4.219 0.1167 -1.6292 -1.3235 242LYS C18307 9.102 7.499 4.949 -0.2576 0.4802 0.1714 242LYS O18308 9.036 7.417 5.008 -0.1305 -0.0516 -0.3020 243ARG N18309 9.217 7.547 4.999 0.1716 0.0217 0.4474 243ARG HN18310 9.277 7.588 4.931 -0.3780 1.1321 0.6088 243ARG CA18311 9.280 7.523 5.122 0.6205 -0.4345 -0.3988 243ARG HA18312 9.294 7.416 5.125 -1.2720 -0.6895 1.8908 243ARG CB18313 9.426 7.583 5.128 -0.0649 0.4008 -0.3229 243ARG HB118314 9.433 7.662 5.051 3.1639 -0.0874 -0.6738 243ARG HB218315 9.502 7.505 5.104 1.6046 1.7990 0.2543 243ARG CG18316 9.479 7.640 5.264 -0.0546 -0.2600 0.3678 243ARG HG118317 9.489 7.555 5.335 -0.2274 -1.9766 -1.5765 243ARG HG218318 9.402 7.709 5.305 -1.0782 -0.6462 -0.8556 243ARG CD18319 9.604 7.732 5.251 -0.3237 -0.1637 0.4425 243ARG HD118320 9.589 7.818 5.182 3.4824 1.1921 1.0689 243ARG HD218321 9.684 7.669 5.207 -0.4171 -1.8009 2.4713 243ARG NE18322 9.646 7.776 5.384 0.9050 0.2704 -0.0100 243ARG HE18323 9.596 7.751 5.467 1.3420 -0.8817 -0.0728 243ARG CZ18324 9.739 7.865 5.412 -0.0421 0.1333 0.0323 243ARG NH118325 9.799 7.930 5.319 -0.0982 1.2741 0.1026 243ARG HH1118326 9.863 8.003 5.345 2.2742 -0.9219 0.8628 243ARG HH1218327 9.774 7.925 5.223 2.1200 1.1719 -0.5256 243ARG NH218328 9.769 7.906 5.535 0.2793 0.4724 0.3326 243ARG HH2118329 9.707 7.882 5.610 -0.3054 -2.4622 -0.9481 243ARG HH2218330 9.813 7.996 5.532 -1.1852 1.3150 2.0228 243ARG C18331 9.204 7.562 5.245 0.8766 0.6439 0.1386 243ARG O18332 9.201 7.496 5.345 0.1040 0.7507 -0.5042 244ARG N18333 9.135 7.674 5.244 0.1777 0.1484 0.0989 244ARG HN18334 9.141 7.743 5.173 -0.4608 1.5180 1.3282 244ARG CA18335 9.034 7.708 5.339 0.3999 -0.7072 0.6215 244ARG HA18336 9.079 7.716 5.437 1.1297 0.2536 0.2269 244ARG CB18337 8.988 7.849 5.303 -0.5372 -0.1722 -0.0241 244ARG HB118338 8.893 7.874 5.354 0.5255 2.6355 0.7285 244ARG HB218339 8.988 7.858 5.192 3.2460 1.6511 -0.0344 244ARG CG18340 9.085 7.960 5.362 -0.2917 -0.1495 -0.2829 244ARG HG118341 9.188 7.930 5.332 -0.1487 0.7634 -0.7417 244ARG HG218342 9.086 7.945 5.472 -2.0093 -2.1741 -0.4741 244ARG CD18343 9.068 8.102 5.318 -0.1280 -0.7718 0.0937 244ARG HD118344 8.971 8.150 5.341 0.1828 0.5201 -1.1486 244ARG HD218345 9.083 8.115 5.208 -1.0771 1.8557 0.2070 244ARG NE18346 9.186 8.179 5.380 -0.2461 -0.1956 -0.3575 244ARG HE18347 9.236 8.141 5.458 -1.5305 1.0042 1.0892 244ARG CZ18348 9.216 8.306 5.359 -0.2131 0.1323 -0.3939 244ARG NH118349 9.163 8.368 5.264 0.1641 -0.0312 0.6081 244ARG HH1118350 9.142 8.304 5.190 1.5463 -1.0295 1.0250 244ARG HH1218351 9.205 8.457 5.246 -1.0490 0.6800 1.1661 244ARG NH218352 9.312 8.361 5.433 0.2156 -0.2040 -0.4353 244ARG HH2118353 9.348 8.311 5.512 -1.2393 1.4028 1.3667 244ARG HH2218354 9.334 8.458 5.424 -2.3520 0.4049 -0.8566 244ARG C18355 8.916 7.610 5.347 0.4956 -0.4726 0.2245 244ARG O18356 8.883 7.559 5.458 0.0745 -0.1301 0.2307 245ARG N18357 8.853 7.571 5.232 0.5100 -0.3027 -0.2314 245ARG HN18358 8.875 7.608 5.142 0.7317 -1.9815 -0.9123 245ARG CA18359 8.742 7.472 5.229 0.4598 0.4453 0.2005 245ARG HA18360 8.665 7.507 5.297 -0.2330 -0.5004 -0.0673 245ARG CB18361 8.683 7.452 5.084 -0.0826 -0.4915 -0.1919 245ARG HB118362 8.600 7.379 5.096 -1.0419 0.3681 -1.4081 245ARG HB218363 8.763 7.425 5.012 -1.4893 -1.7772 -1.3497 245ARG CG18364 8.620 7.578 5.025 0.2669 -0.9702 -0.2007 245ARG HG118365 8.576 7.557 4.925 2.4024 0.9261 -1.6496 245ARG HG218366 8.707 7.641 4.998 1.0595 -2.1104 -0.3848 245ARG CD18367 8.519 7.657 5.115 1.0300 -0.6217 -0.1799 245ARG HD118368 8.458 7.715 5.043 2.1690 -2.7247 -3.0458 245ARG HD218369 8.558 7.737 5.182 0.8560 1.4023 -2.3533 245ARG NE18370 8.425 7.568 5.196 -0.2071 0.2698 0.4675 245ARG HE18371 8.439 7.471 5.177 1.9351 0.8303 -1.2128 245ARG CZ18372 8.312 7.609 5.252 0.4723 0.8666 0.9932 245ARG NH118373 8.267 7.734 5.251 -0.5765 0.3340 0.1787 245ARG HH1118374 8.326 7.794 5.198 4.1458 -2.6583 1.4197 245ARG HH1218375 8.192 7.768 5.308 -0.3913 2.2863 -0.6622 245ARG NH218376 8.240 7.530 5.330 -0.3294 -0.6099 -0.1388 245ARG HH2118377 8.285 7.442 5.345 -0.2822 -0.4704 0.5539 245ARG HH2218378 8.170 7.573 5.385 1.1968 2.8004 -0.5676 245ARG C18379 8.775 7.342 5.282 -0.1858 0.3143 -0.7725 245ARG O18380 8.697 7.277 5.353 -0.0146 0.1196 -0.3098 246LEU N18381 8.899 7.293 5.245 -0.0929 -0.1263 0.5581 246LEU HN18382 8.955 7.342 5.179 -0.6266 -0.4709 -0.1666 246LEU CA18383 8.970 7.172 5.287 -0.7862 -0.2260 0.1386 246LEU HA18384 8.912 7.083 5.272 0.8278 -1.2262 -0.3833 246LEU CB18385 9.093 7.171 5.199 0.4261 -0.0130 -0.6157 246LEU HB118386 9.161 7.256 5.217 0.2378 -0.2799 1.7927 246LEU HB218387 9.056 7.166 5.095 -0.2665 -3.7259 -0.3497 246LEU CG18388 9.173 7.036 5.215 -0.3652 0.1630 -0.3987 246LEU HG18389 9.223 7.038 5.314 -2.1590 -0.2093 0.5621 246LEU CD118390 9.088 6.904 5.206 -0.7846 -0.4677 0.7485 246LEU HD1118391 9.017 6.903 5.121 0.9157 3.0417 -0.8952 246LEU HD1218392 9.037 6.882 5.303 1.6411 1.2885 2.5591 246LEU HD1318393 9.162 6.821 5.201 -0.6245 -0.3459 1.0735 246LEU CD218394 9.293 7.029 5.117 -0.3968 0.2892 -0.5895 246LEU HD2118395 9.380 7.095 5.136 -1.0885 0.8047 0.9578 246LEU HD2218396 9.254 7.055 5.015 0.2321 -0.3114 -0.9875 246LEU HD2318397 9.336 6.928 5.108 0.3724 0.6588 -1.1761 246LEU C18398 9.006 7.175 5.439 0.5653 0.3501 0.1514 246LEU O18399 8.988 7.074 5.505 0.9106 0.0967 0.1688 247LEU N18400 9.051 7.290 5.500 -0.3691 0.1413 0.2842 247LEU HN18401 9.062 7.373 5.446 1.1357 -1.6336 -2.3898 247LEU CA18402 9.105 7.288 5.636 0.4715 -0.3306 -0.4193 247LEU HA18403 9.089 7.190 5.677 3.3768 -1.2857 -1.3691 247LEU CB18404 9.257 7.327 5.643 0.4463 -0.2374 -0.1364 247LEU HB118405 9.285 7.416 5.583 1.0294 -0.0399 0.4243 247LEU HB218406 9.309 7.239 5.598 1.3415 -0.4381 1.2250 247LEU CG18407 9.329 7.355 5.778 -0.9157 -0.7118 -0.5570 247LEU HG18408 9.279 7.441 5.828 0.4932 -0.1227 -0.1021 247LEU CD118409 9.336 7.236 5.873 1.1483 0.3140 -0.4977 247LEU HD1118410 9.235 7.190 5.885 1.8682 -1.0621 0.6279 247LEU HD1218411 9.371 7.267 5.974 -1.2167 -0.8305 0.7666 247LEU HD1318412 9.403 7.156 5.838 -1.5064 -1.5053 -1.7950 247LEU CD218413 9.478 7.400 5.761 -0.7709 -0.4176 0.9517 247LEU HD2118414 9.491 7.457 5.666 -1.1426 -1.0697 0.4931 247LEU HD2218415 9.534 7.304 5.764 -2.5357 -1.4556 2.0378 247LEU HD2318416 9.513 7.470 5.839 0.1893 -0.7981 0.8743 247LEU C18417 9.031 7.392 5.720 0.0626 0.8200 -0.9049 247LEU O18418 8.971 7.364 5.820 -0.4925 0.5527 -0.3581 248SER N18419 9.048 7.525 5.685 -0.4845 -0.1935 -0.6284 248SER HN18420 9.092 7.553 5.600 -2.1029 -0.5126 -1.6103 248SER CA18421 9.033 7.642 5.775 0.1120 0.1657 0.7300 248SER HA18422 9.099 7.624 5.859 -1.0180 -4.0527 0.9729 248SER CB18423 9.065 7.773 5.702 0.0050 -0.1874 0.5536 248SER HB118424 9.057 7.862 5.768 1.2339 -0.2155 0.7653 248SER HB218425 8.989 7.796 5.625 -0.6124 0.8249 1.4290 248SER OG18426 9.204 7.760 5.648 -0.0725 0.4352 0.4513 248SER HG118427 9.244 7.840 5.683 0.3905 1.2398 -1.7165 248SER C18428 8.896 7.647 5.834 0.8278 0.1851 -0.1261 248SER O18429 8.887 7.680 5.951 0.3350 0.1546 -0.0202 249ILE N18430 8.789 7.624 5.751 0.3660 0.5208 -0.1090 249ILE HN18431 8.807 7.587 5.660 0.6812 -2.7255 1.1423 249ILE CA18432 8.655 7.650 5.786 0.1986 -0.2727 -0.2148 249ILE HA18433 8.659 7.738 5.848 0.5031 -1.7340 1.9717 249ILE CB18434 8.569 7.694 5.671 0.0204 -0.2132 -0.5126 249ILE HB18435 8.602 7.795 5.639 -0.6033 0.7375 1.6177 249ILE CG218436 8.561 7.591 5.558 -0.3459 0.1067 1.0954 249ILE HG2118437 8.504 7.637 5.475 1.7295 3.1308 1.1910 249ILE HG2218438 8.505 7.502 5.593 -0.2987 -1.1441 -1.7672 249ILE HG2318439 8.655 7.549 5.516 -0.5105 0.2541 0.5676 249ILE CG118440 8.423 7.713 5.709 -0.2412 0.2793 -0.0562 249ILE HG1118441 8.411 7.738 5.816 -0.6550 -1.3905 0.3095 249ILE HG1218442 8.364 7.619 5.705 -0.4309 0.2880 1.8982 249ILE CD18443 8.341 7.813 5.630 0.4900 -0.0193 0.4313 249ILE HD118444 8.238 7.807 5.672 -0.3859 2.9347 -1.0014 249ILE HD218445 8.336 7.788 5.522 -0.4728 -1.5356 0.8056 249ILE HD318446 8.367 7.921 5.641 -1.1571 0.3544 1.0725 249ILE C18447 8.604 7.547 5.880 0.2692 0.1167 -0.3053 249ILE O18448 8.512 7.576 5.954 -0.6753 0.2297 0.0665 250ILE N18449 8.658 7.419 5.877 0.3523 -0.5296 -0.2239 250ILE HN18450 8.738 7.403 5.820 -0.4572 -0.0733 -1.5142 250ILE CA18451 8.626 7.322 5.974 -0.2166 0.2367 0.1368 250ILE HA18452 8.522 7.341 5.999 0.5775 1.0036 3.3482 250ILE CB18453 8.653 7.188 5.910 -0.1022 0.1456 -0.3161 250ILE HB18454 8.748 7.191 5.852 0.3644 0.7651 0.4560 250ILE CG218455 8.661 7.080 6.015 0.1345 -0.0947 -0.4934 250ILE HG2118456 8.746 7.079 6.087 -0.8841 -2.6571 0.8294 250ILE HG2218457 8.662 6.983 5.960 0.2402 -0.0002 -0.6552 250ILE HG2318458 8.569 7.085 6.077 0.8169 1.7853 0.4541 250ILE CG118459 8.538 7.160 5.810 -0.6238 -0.0735 -0.3361 250ILE HG1118460 8.461 7.240 5.823 -2.3020 -1.5458 -0.8256 250ILE HG1218461 8.490 7.061 5.828 -2.3511 0.8384 0.3179 250ILE CD18462 8.585 7.169 5.667 0.2215 -0.0300 0.8267 250ILE HD118463 8.628 7.267 5.640 1.7978 -0.6148 1.1027 250ILE HD218464 8.498 7.164 5.597 -0.0753 1.0943 1.0974 250ILE HD318465 8.656 7.095 5.622 -0.5617 0.5649 -1.5563 250ILE C18466 8.687 7.343 6.107 0.5335 0.4305 -0.2189 250ILE O18467 8.624 7.332 6.217 0.3515 0.0312 0.5664 251VAL N18468 8.811 7.397 6.103 0.5049 0.0305 0.3337 251VAL HN18469 8.853 7.417 6.015 0.1333 -0.5205 0.0242 251VAL CA18470 8.894 7.433 6.225 -0.1108 0.2643 -0.0877 251VAL HA18471 8.896 7.348 6.291 1.4439 1.0011 0.8608 251VAL CB18472 9.045 7.466 6.193 0.5227 -0.6434 -1.0563 251VAL HB18473 9.041 7.543 6.112 2.1917 2.0843 1.2587 251VAL CG118474 9.122 7.526 6.313 0.6136 0.3953 0.1937 251VAL HG1118475 9.107 7.635 6.332 -0.6866 0.4442 -0.9912 251VAL HG1218476 9.232 7.531 6.295 0.8369 0.1031 1.3595 251VAL HG1318477 9.109 7.467 6.406 0.4968 -1.1717 -0.7828 251VAL CG218478 9.106 7.329 6.156 -0.4771 0.2033 -0.2110 251VAL HG2118479 9.066 7.303 6.055 0.8305 -1.1791 -0.4157 251VAL HG2218480 9.077 7.244 6.221 -0.3187 -0.0947 -0.5200 251VAL HG2318481 9.214 7.329 6.130 -0.7884 -2.2952 -1.8972 251VAL C18482 8.822 7.528 6.314 0.1599 -0.2475 0.3485 251VAL O18483 8.824 7.526 6.435 -0.2392 0.4568 -0.1959 252VAL N18484 8.748 7.625 6.253 0.0645 0.3553 0.6224 252VAL HN18485 8.756 7.630 6.154 0.0473 0.0778 0.6073 252VAL CA18486 8.672 7.733 6.327 0.4438 0.5112 1.0193 252VAL HA18487 8.736 7.785 6.397 -0.7925 0.1751 2.4482 252VAL CB18488 8.605 7.829 6.226 0.4670 0.0399 0.3464 252VAL HB18489 8.555 7.782 6.138 0.7078 -0.2112 0.3444 252VAL CG118490 8.512 7.919 6.303 -0.2026 0.0533 0.1013 252VAL HG1118491 8.488 8.012 6.249 1.4456 0.6947 0.4184 252VAL HG1218492 8.557 7.954 6.398 1.1957 -0.4546 -0.3466 252VAL HG1318493 8.415 7.866 6.317 -0.7315 0.4178 -1.9201 252VAL CG218494 8.714 7.919 6.169 -0.4007 0.4877 0.4227 252VAL HG2118495 8.776 7.866 6.093 -1.1844 2.2862 -1.5679 252VAL HG2218496 8.775 7.961 6.253 -2.6187 0.5182 2.1058 252VAL HG2318497 8.664 8.008 6.124 -0.4595 0.7958 1.0815 252VAL C18498 8.574 7.678 6.424 0.3425 -0.0985 -0.3395 252VAL O18499 8.557 7.722 6.541 0.1182 -0.3140 -0.3267 253LEU N18500 8.505 7.569 6.382 -0.3881 -0.2528 -0.3199 253LEU HN18501 8.528 7.538 6.291 0.9576 1.9058 -0.8054 253LEU CA18502 8.417 7.486 6.450 -0.7851 -0.0451 -1.0580 253LEU HA18503 8.331 7.542 6.485 0.4324 2.8741 -2.4825 253LEU CB18504 8.344 7.379 6.363 0.8531 0.2608 -0.1933 253LEU HB118505 8.251 7.351 6.417 -0.2426 -0.2049 -2.2440 253LEU HB218506 8.408 7.288 6.355 -0.3158 -0.6858 0.7727 253LEU CG18507 8.302 7.421 6.223 -0.1644 -0.9639 -0.0501 253LEU HG18508 8.391 7.445 6.162 -1.1277 -0.9932 -1.5304 253LEU CD118509 8.237 7.295 6.153 -0.3713 0.9546 0.3454 253LEU HD1118510 8.139 7.281 6.204 0.8103 -0.6808 2.2999 253LEU HD1218511 8.296 7.201 6.161 0.3190 1.1076 -2.1623 253LEU HD1318512 8.224 7.323 6.046 -0.7669 4.0848 1.1020 253LEU CD218513 8.198 7.541 6.211 0.0026 0.9107 -0.7656 253LEU HD2118514 8.184 7.557 6.102 -2.1185 -1.0636 -0.8533 253LEU HD2218515 8.237 7.633 6.259 0.3554 -0.4835 1.8053 253LEU HD2318516 8.103 7.503 6.255 0.3317 -1.5344 -1.9989 253LEU C18517 8.482 7.420 6.566 -0.6438 -0.6755 -0.3124 253LEU O18518 8.442 7.449 6.678 0.0542 0.3317 -0.0325 254VAL N18519 8.589 7.345 6.537 -0.2644 -0.5509 0.1387 254VAL HN18520 8.636 7.350 6.450 0.1121 -2.3317 0.2103 254VAL CA18521 8.656 7.274 6.651 0.1316 -0.5097 -0.6377 254VAL HA18522 8.578 7.211 6.693 0.4949 0.5229 1.7332 254VAL CB18523 8.779 7.191 6.603 -0.0077 0.1171 -0.2422 254VAL HB18524 8.836 7.259 6.536 -1.0852 1.8238 0.4829 254VAL CG118525 8.857 7.133 6.721 0.8061 -0.3363 -0.2159 254VAL HG1118526 8.910 7.215 6.775 -0.6008 0.8194 -0.5340 254VAL HG1218527 8.937 7.058 6.704 1.7417 0.9485 -1.8426 254VAL HG1318528 8.782 7.095 6.794 0.1127 -0.2465 -0.8750 254VAL CG218529 8.729 7.066 6.531 0.2621 -0.2782 0.2462 254VAL HG2118530 8.819 7.003 6.514 -1.0139 -1.7675 -1.2108 254VAL HG2218531 8.699 7.081 6.426 2.7685 0.6964 -0.3979 254VAL HG2318532 8.658 7.000 6.586 -0.8798 0.2378 -0.5785 254VAL C18533 8.703 7.367 6.752 0.2560 0.7066 0.7478 254VAL O18534 8.692 7.343 6.870 -0.2877 -0.4832 0.1307 255VAL N18535 8.765 7.476 6.701 0.0803 0.6326 -0.1272 255VAL HN18536 8.781 7.488 6.603 0.9860 -0.5621 -0.1431 255VAL CA18537 8.811 7.579 6.787 -0.8959 -0.1997 -0.1732 255VAL HA18538 8.868 7.534 6.868 -2.0534 -0.6645 0.3989 255VAL CB18539 8.910 7.682 6.729 0.0738 0.5092 0.3304 255VAL HB18540 8.855 7.720 6.639 -1.4913 2.0200 1.8419 255VAL CG118541 8.947 7.799 6.826 -0.3540 0.2702 0.1960 255VAL HG1118542 8.980 7.884 6.763 -0.6283 -1.1221 -1.9184 255VAL HG1218543 9.029 7.767 6.895 0.0997 0.7628 -0.1093 255VAL HG1318544 8.867 7.829 6.897 0.7130 -2.3904 2.7565 255VAL CG218545 9.042 7.610 6.682 -0.1118 0.2095 -0.3813 255VAL HG2118546 9.085 7.572 6.777 -2.9728 -0.5092 0.7308 255VAL HG2218547 9.115 7.670 6.624 2.0480 -1.2034 0.7608 255VAL HG2318548 9.011 7.526 6.615 1.9400 0.6850 -2.0450 255VAL C18549 8.699 7.638 6.873 -0.0238 -0.3509 0.2603 255VAL O18550 8.716 7.649 6.995 0.0425 -0.1937 -0.3344 256THR N18551 8.579 7.673 6.822 0.1151 -0.9649 -0.7101 256THR HN18552 8.555 7.658 6.726 -0.0469 -1.1598 -0.6396 256THR CA18553 8.468 7.726 6.900 0.0119 0.3030 0.4351 256THR HA18554 8.497 7.812 6.959 -1.5064 1.4240 -0.3730 256THR CB18555 8.345 7.766 6.819 0.4845 0.0936 0.0432 256THR HB18556 8.307 7.675 6.769 0.4599 1.1757 -1.9975 256THR OG118557 8.378 7.861 6.721 0.7103 0.0375 -0.1276 256THR HG118558 8.433 7.816 6.657 -0.1875 0.8411 -1.5302 256THR CG218559 8.227 7.821 6.906 0.6390 -0.2150 0.2823 256THR HG2118560 8.206 7.755 6.994 0.0864 -0.7911 -0.2654 256THR HG2218561 8.136 7.822 6.842 0.7881 -1.1102 0.0396 256THR HG2318562 8.253 7.923 6.942 0.5244 -0.5417 1.3439 256THR C18563 8.419 7.622 6.998 -0.2596 -0.3290 -0.3711 256THR O18564 8.395 7.661 7.112 -0.4752 0.0549 0.3577 257PHE N18565 8.404 7.494 6.953 0.0752 -0.2801 -0.0403 257PHE HN18566 8.431 7.475 6.859 1.5856 2.4393 -0.2644 257PHE CA18567 8.361 7.389 7.037 0.2161 0.5504 0.5638 257PHE HA18568 8.270 7.413 7.090 0.4680 -2.1230 2.4803 257PHE CB18569 8.364 7.256 6.954 1.4548 0.2641 1.1242 257PHE HB118570 8.369 7.158 7.005 1.0774 -0.4085 -0.0997 257PHE HB218571 8.455 7.254 6.891 -0.6084 0.8683 -2.1143 257PHE CG18572 8.249 7.252 6.851 0.3258 0.3520 -0.4531 257PHE CD118573 8.126 7.292 6.899 -0.3241 0.0578 0.2671 257PHE HD118574 8.117 7.329 6.999 0.0180 -1.4698 0.8889 257PHE CE118575 8.012 7.263 6.823 -0.0583 0.3048 -0.2735 257PHE HE118576 7.913 7.285 6.861 -0.8278 -0.6125 -1.6458 257PHE CZ18577 8.028 7.216 6.691 0.0624 -0.3288 -0.2786 257PHE HZ18578 7.936 7.190 6.641 -0.1783 -0.7225 0.3436 257PHE CD218579 8.261 7.197 6.719 0.3130 -0.4043 -0.2837 257PHE HD218580 8.358 7.153 6.699 1.2615 0.8464 1.3008 257PHE CE218581 8.147 7.180 6.636 -0.1506 0.1962 0.5285 257PHE HE218582 8.142 7.137 6.537 -1.1843 2.1314 -0.3204 257PHE C18583 8.462 7.357 7.150 -0.1633 -0.7471 0.0453 257PHE O18584 8.428 7.337 7.266 -0.3673 0.5181 0.2601 258ALA N18585 8.594 7.349 7.120 0.2696 -0.1433 0.3656 258ALA HN18586 8.617 7.365 7.025 -2.7221 0.2977 -0.3703 258ALA CA18587 8.698 7.319 7.211 0.0380 -0.4102 -0.1013 258ALA HA18588 8.671 7.231 7.268 -2.4400 0.6634 0.5120 258ALA CB18589 8.835 7.296 7.146 0.3075 0.5773 -0.2204 258ALA HB118590 8.878 7.390 7.107 1.2592 -0.6659 -2.3960 258ALA HB218591 8.809 7.221 7.068 -1.2909 0.5971 0.2456 258ALA HB318592 8.917 7.247 7.204 -0.6846 -1.3312 -0.3369 258ALA C18593 8.719 7.425 7.318 0.1353 0.0776 0.9785 258ALA O18594 8.738 7.399 7.436 0.2124 -0.5826 -0.2100 259LEU N18595 8.710 7.557 7.281 0.4707 -0.0592 -0.4110 259LEU HN18596 8.706 7.577 7.183 2.8495 -1.2890 -0.8402 259LEU CA18597 8.711 7.669 7.376 0.0118 -0.4999 0.8354 259LEU HA18598 8.807 7.685 7.423 -0.4439 -0.3369 1.7548 259LEU CB18599 8.675 7.801 7.299 0.2123 -0.5532 0.3185 259LEU HB118600 8.586 7.786 7.235 2.3972 1.4972 -3.6090 259LEU HB218601 8.755 7.809 7.221 -0.5456 0.5501 -0.3689 259LEU CG18602 8.655 7.936 7.376 -0.3780 -0.4000 0.1285 259LEU HG18603 8.572 7.908 7.443 1.5996 0.1400 3.0052 259LEU CD118604 8.782 7.959 7.463 0.9371 0.1006 0.7738 259LEU HD1118605 8.798 7.873 7.531 -1.3568 -0.6274 0.4704 259LEU HD1218606 8.773 8.040 7.538 -1.7307 -1.1405 1.9535 259LEU HD1318607 8.866 7.978 7.393 -0.5570 -0.3327 -1.2521 259LEU CD218608 8.621 8.064 7.284 -0.9692 -0.1806 -0.6797 259LEU HD2118609 8.714 8.090 7.230 0.3366 -1.1912 0.9677 259LEU HD2218610 8.592 8.144 7.356 0.6701 -0.8621 0.8008 259LEU HD2318611 8.539 8.027 7.219 -1.0162 -1.4330 0.0630 259LEU C18612 8.615 7.647 7.489 0.0526 -0.2863 0.4288 259LEU O18613 8.649 7.652 7.604 -0.0548 0.5937 -0.1594 260CYS N18614 8.484 7.622 7.448 -0.1192 0.2468 0.2273 260CYS HN18615 8.472 7.631 7.349 1.6158 0.3454 0.0005 260CYS CA18616 8.375 7.592 7.533 0.5970 0.1183 0.0541 260CYS HA18617 8.359 7.679 7.594 0.2097 -0.6690 1.0978 260CYS CB18618 8.234 7.592 7.460 0.1696 0.6692 -0.0735 260CYS HB118619 8.150 7.559 7.525 2.0943 -0.7279 1.8534 260CYS HB218620 8.238 7.520 7.376 -0.2298 0.2302 0.2792 260CYS SG18621 8.206 7.759 7.375 -0.1112 0.3269 0.1322 260CYS HG118622 8.268 7.747 7.259 -1.0476 -0.9779 -0.2659 260CYS C18623 8.397 7.465 7.611 0.1238 -0.3990 -0.1797 260CYS O18624 8.358 7.455 7.726 0.2734 -0.5022 -0.4927 261TRP N18625 8.461 7.362 7.542 0.6337 -0.2636 -0.2114 261TRP HN18626 8.501 7.372 7.451 -2.2554 -2.2411 -1.8707 261TRP CA18627 8.462 7.231 7.601 0.6107 -0.2787 -0.1079 261TRP HA18628 8.382 7.226 7.673 -0.6984 -0.1965 -1.4961 261TRP CB18629 8.453 7.126 7.480 -0.0576 -0.0884 0.2666 261TRP HB118630 8.535 7.123 7.405 -1.8865 -0.0637 -1.8645 261TRP HB218631 8.359 7.165 7.434 0.3386 0.8822 0.2737 261TRP CG18632 8.423 6.991 7.525 -0.2990 0.3578 -0.1702 261TRP CD118633 8.514 6.894 7.530 -0.3495 0.2523 -0.4941 261TRP HD118634 8.610 6.891 7.482 0.6254 -0.5113 1.4168 261TRP NE118635 8.461 6.782 7.596 -0.6636 -0.2386 -0.3250 261TRP HE118636 8.515 6.710 7.634 -1.6459 -0.8184 -0.0011 261TRP CE218637 8.332 6.811 7.635 0.2240 -1.0705 -0.4458 261TRP CD218638 8.309 6.949 7.599 0.5179 0.4320 -0.5193 261TRP CE318639 8.184 7.011 7.630 0.5687 0.2600 0.1258 261TRP HE318640 8.155 7.110 7.598 -1.3497 -1.4847 -4.3322 261TRP CZ318641 8.090 6.937 7.701 0.4729 -0.9075 -0.3119 261TRP HZ318642 7.994 6.977 7.729 -0.0412 -1.4381 -1.2576 261TRP CZ218643 8.237 6.741 7.703 0.3420 0.4055 -0.4044 261TRP HZ218644 8.258 6.639 7.732 -0.1595 0.3667 -0.1631 261TRP CH218645 8.121 6.809 7.739 0.2236 -0.2979 0.5071 261TRP HH218646 8.048 6.755 7.798 -2.7958 1.8891 -0.9348 261TRP C18647 8.592 7.195 7.672 0.3302 -0.6156 -0.0565 261TRP O18648 8.588 7.157 7.788 0.5235 0.5823 -0.5696 262MET N18649 8.707 7.190 7.602 0.2367 -0.1965 0.1066 262MET HN18650 8.715 7.242 7.518 1.0644 -0.7890 -0.1872 262MET CA18651 8.825 7.123 7.655 -0.8654 0.4027 -0.2214 262MET HA18652 8.796 7.020 7.663 2.4670 -0.8051 -1.8854 262MET CB18653 8.947 7.139 7.563 -0.2662 0.6324 0.0130 262MET HB118654 9.041 7.122 7.619 -0.0546 0.9972 -0.2234 262MET HB218655 8.949 7.244 7.527 2.5246 0.5981 -0.1326 262MET CG18656 8.935 7.045 7.444 -0.2367 0.3265 -0.7681 262MET HG118657 9.015 7.080 7.375 -0.5635 4.9764 0.8109 262MET HG218658 8.842 7.056 7.384 0.3457 4.4070 -1.2195 262MET SD18659 8.960 6.874 7.484 -0.5082 0.4266 0.2745 262MET CE18660 8.956 6.791 7.324 0.1722 0.7592 0.5105 262MET HE118661 8.853 6.793 7.281 0.2070 2.3547 0.4596 262MET HE218662 8.984 6.683 7.324 0.7503 0.8623 -1.8549 262MET HE318663 9.022 6.833 7.245 -0.8074 0.7410 -0.3481 262MET C18664 8.865 7.159 7.799 0.5777 0.6130 0.9845 262MET O18665 8.901 7.073 7.875 0.0196 0.2866 0.6578 263PRO N18666 8.860 7.285 7.841 -0.7556 -0.1792 0.0405 263PRO CD18667 8.859 7.406 7.762 0.3100 0.1952 0.7818 263PRO HD118668 8.760 7.456 7.775 0.7387 1.1021 0.5925 263PRO HD218669 8.884 7.394 7.654 1.5631 1.3515 0.9247 263PRO CA18670 8.898 7.313 7.980 0.2302 0.4329 0.2146 263PRO HA18671 8.982 7.250 8.000 -1.1626 -1.7945 -0.6039 263PRO CB18672 8.938 7.463 7.978 0.8965 -0.2151 0.2438 263PRO HB118673 9.033 7.469 8.034 1.0279 -3.7735 0.6085 263PRO HB218674 8.861 7.527 8.025 -0.8120 -2.5328 0.8212 263PRO CG18675 8.965 7.488 7.830 -0.8400 0.2590 0.4094 263PRO HG118676 8.978 7.589 7.786 0.2241 -0.8555 -2.0123 263PRO HG218677 9.069 7.451 7.816 -0.7438 0.6218 0.1651 263PRO C18678 8.784 7.279 8.074 0.3779 0.1465 -0.0963 263PRO O18679 8.811 7.220 8.180 -0.3310 -0.0342 -0.0994 264TYR N18680 8.656 7.309 8.037 -0.4272 -0.1389 0.0439 264TYR HN18681 8.640 7.367 7.958 0.3840 -0.1595 -0.1435 264TYR CA18682 8.534 7.283 8.110 -0.0478 0.4167 -0.0279 264TYR HA18683 8.529 7.352 8.194 0.6237 1.5171 -0.8681 264TYR CB18684 8.409 7.340 8.025 0.0657 0.2734 0.3425 264TYR HB118685 8.420 7.303 7.921 -3.9833 -1.4905 0.3338 264TYR HB218686 8.419 7.450 8.029 0.8883 0.1931 0.6725 264TYR CG18687 8.271 7.293 8.071 -0.0452 0.6055 0.3501 264TYR CD118688 8.173 7.253 7.972 -0.5295 0.1563 -0.6327 264TYR HD118689 8.199 7.268 7.869 -3.4403 -1.2513 -1.6557 264TYR CE118690 8.046 7.208 8.014 0.0312 0.0110 0.2362 264TYR HE118691 7.983 7.161 7.941 -0.4623 -0.5544 1.0268 264TYR CZ18692 8.012 7.204 8.147 -0.8160 0.4043 -0.2292 264TYR OH18693 7.892 7.136 8.172 -0.2201 -0.0401 -0.4392 264TYR HH18694 7.860 7.114 8.084 0.3765 -1.7439 -0.2724 264TYR CD218695 8.234 7.284 8.202 0.0962 -0.1495 -0.5311 264TYR HD218696 8.310 7.305 8.276 -0.6602 2.6285 -0.4462 264TYR CE218697 8.105 7.251 8.243 -0.6856 -0.7557 -0.5199 264TYR HE218698 8.077 7.247 8.347 -1.2212 1.6162 -0.5050 264TYR C18699 8.515 7.139 8.142 1.1363 -0.0177 0.6187 264TYR O18700 8.481 7.090 8.246 0.8993 0.2404 0.1222 265HSD N18701 8.538 7.048 8.039 0.6225 0.3340 -0.0562 265HSD HN18702 8.564 7.095 7.955 0.0347 1.8835 0.5754 265HSD CA18703 8.554 6.904 8.059 -0.5064 -0.7269 1.4038 265HSD HA18704 8.468 6.862 8.109 -1.4895 2.5360 2.6480 265HSD CB18705 8.572 6.842 7.923 0.2289 0.6299 0.0976 265HSD HB118706 8.666 6.877 7.876 -0.6817 -1.3189 -3.5737 265HSD HB218707 8.488 6.870 7.856 -1.5538 -1.5115 1.2952 265HSD ND118708 8.516 6.591 7.897 0.1200 0.0569 -0.0081 265HSD HD118709 8.418 6.574 7.885 0.0704 -0.1240 0.6205 265HSD CG18710 8.598 6.696 7.932 0.3573 -0.3919 0.3734 265HSD CE118711 8.589 6.481 7.897 -0.5302 -0.0067 -0.2470 265HSD HE118712 8.547 6.382 7.880 1.5676 -0.5940 -2.8409 265HSD NE218713 8.713 6.502 7.934 0.0948 -0.0046 0.2088 265HSD CD218714 8.715 6.639 7.957 -0.0202 -0.1658 0.3076 265HSD HD218715 8.808 6.685 7.987 -0.4824 0.3004 1.0653 265HSD C18716 8.667 6.866 8.151 -0.0996 -0.3054 -0.5239 265HSD O18717 8.643 6.788 8.240 -0.7629 -0.2456 0.7351 266LEU N18718 8.792 6.923 8.140 -0.4131 0.7594 0.1005 266LEU HN18719 8.817 6.985 8.066 -0.9445 1.1555 0.2489 266LEU CA18720 8.903 6.886 8.230 -0.7362 0.0227 0.2008 266LEU HA18721 8.928 6.781 8.233 -2.5067 -0.4633 -0.6655 266LEU CB18722 9.026 6.956 8.169 0.4159 -0.3312 0.1646 266LEU HB118723 9.002 7.064 8.161 0.3592 -0.4180 -1.0386 266LEU HB218724 9.050 6.913 8.069 -1.9685 -0.0495 -0.5883 266LEU CG18725 9.153 6.939 8.251 -1.1397 -0.1832 -0.2197 266LEU HG18726 9.158 7.004 8.341 2.4401 -0.9011 0.2454 266LEU CD118727 9.196 6.799 8.287 -0.3546 0.1115 -0.0118 266LEU HD1118728 9.185 6.721 8.208 0.7885 1.9694 -2.1477 266LEU HD1218729 9.145 6.772 8.381 -0.8993 1.3957 0.0730 266LEU HD1318730 9.305 6.800 8.308 0.0975 -0.5263 -2.0667 266LEU CD218731 9.268 6.984 8.159 0.6502 -0.1062 0.0839 266LEU HD2118732 9.303 6.896 8.100 -2.0643 -1.0040 -0.3339 266LEU HD2218733 9.365 7.017 8.201 0.4722 -0.7201 0.9993 266LEU HD2318734 9.220 7.052 8.086 0.3329 -0.0911 0.3035 266LEU C18735 8.886 6.930 8.373 -0.0203 0.4336 -0.7765 266LEU O18736 8.912 6.863 8.469 0.3738 -0.2855 0.1337 267VAL N18737 8.844 7.054 8.396 0.6154 0.3221 -0.0629 267VAL HN18738 8.864 7.111 8.316 -0.5389 -0.4954 -0.9581 267VAL CA18739 8.793 7.119 8.514 0.4829 -0.0250 0.3986 267VAL HA18740 8.874 7.110 8.585 0.2869 -2.5646 0.4191 267VAL CB18741 8.764 7.267 8.496 -0.3206 0.0009 0.3953 267VAL HB18742 8.729 7.286 8.392 2.3090 3.1013 -0.0747 267VAL CG118743 8.674 7.333 8.605 0.1221 1.1979 -0.0387 267VAL HG1118744 8.730 7.330 8.701 -0.4373 0.0784 0.2633 267VAL HG1218745 8.579 7.277 8.615 1.6083 -1.6150 -0.6172 267VAL HG1318746 8.652 7.437 8.571 0.4749 1.0422 -0.7746 267VAL CG218747 8.902 7.340 8.495 -0.0593 -0.5508 -0.3590 267VAL HG2118748 8.937 7.320 8.599 -3.5424 -0.1621 1.0236 267VAL HG2218749 8.900 7.449 8.479 1.9998 -0.4091 0.0409 267VAL HG2318750 8.972 7.288 8.426 -0.7199 -2.1038 0.1000 267VAL C18751 8.681 7.043 8.583 0.2265 -0.3863 0.6171 267VAL O18752 8.687 7.007 8.699 -0.0990 0.5551 0.6514 268LYS N18753 8.578 7.003 8.506 -0.0089 -0.1647 -0.5573 268LYS HN18754 8.565 7.037 8.413 0.8167 0.6916 -0.3765 268LYS CA18755 8.475 6.908 8.550 0.1679 0.0564 -0.0526 268LYS HA18756 8.435 6.952 8.641 1.2713 0.2409 0.3555 268LYS CB18757 8.355 6.887 8.449 0.3883 -0.4972 -0.1926 268LYS HB118758 8.397 6.848 8.353 4.0671 2.3836 0.0085 268LYS HB218759 8.318 6.988 8.421 -0.4090 -0.3701 1.2314 268LYS CG18760 8.251 6.800 8.516 -0.6692 -0.3309 0.3248 268LYS HG118761 8.223 6.832 8.619 2.3905 -0.3488 1.2760 268LYS HG218762 8.281 6.693 8.524 -1.9889 -0.7381 -0.0322 268LYS CD18763 8.111 6.796 8.445 -0.2475 0.6335 -0.3002 268LYS HD118764 8.053 6.731 8.514 -0.7605 0.7777 -0.5972 268LYS HD218765 8.121 6.748 8.345 -0.5204 1.0388 -0.5187 268LYS CE18766 8.060 6.936 8.419 0.2125 0.3645 0.4300 268LYS HE118767 8.086 6.977 8.319 -2.7552 -0.8618 -0.9599 268LYS HE218768 8.095 7.020 8.483 1.2491 0.3665 -0.1259 268LYS NZ18769 7.918 6.930 8.416 -0.0676 -0.2119 0.8650 268LYS HZ118770 7.877 7.025 8.428 -2.0392 -0.8105 -0.6106 268LYS HZ218771 7.879 6.877 8.498 3.2530 -0.8449 2.2054 268LYS HZ318772 7.885 6.899 8.322 0.4794 3.7952 -0.8164 268LYS C18773 8.533 6.775 8.591 0.3067 -0.4907 0.0451 268LYS O18774 8.495 6.713 8.692 0.0349 0.2313 -0.4714 269THR N18775 8.631 6.718 8.510 0.6390 -0.4005 -0.3989 269THR HN18776 8.651 6.761 8.423 -1.3899 -0.0813 -0.7426 269THR CA18777 8.709 6.607 8.548 -0.2402 -0.1609 -0.5483 269THR HA18778 8.633 6.535 8.574 1.9345 -1.7614 1.8010 269THR CB18779 8.791 6.557 8.426 -0.3827 -0.2874 -0.3999 269THR HB18780 8.859 6.642 8.402 1.6739 -0.7817 2.9318 269THR OG118781 8.703 6.525 8.318 -0.0534 0.5436 0.0045 269THR HG118782 8.668 6.605 8.278 -1.1685 1.5280 2.6945 269THR CG218783 8.886 6.435 8.456 -0.2613 0.3172 -0.2507 269THR HG2118784 8.935 6.391 8.367 1.6415 -1.8972 1.7378 269THR HG2218785 8.835 6.352 8.509 0.9559 0.2610 0.9036 269THR HG2318786 8.966 6.463 8.529 1.5625 -2.0182 -1.2128 269THR C18787 8.789 6.612 8.677 -0.2044 0.2830 0.3190 269THR O18788 8.799 6.516 8.754 0.3984 0.3155 -0.5636 270LEU N18789 8.856 6.730 8.702 0.3625 0.4571 0.0517 270LEU HN18790 8.860 6.795 8.627 -0.3223 -0.7562 -1.0860 270LEU CA18791 8.914 6.755 8.831 0.0552 -0.5283 -0.2637 270LEU HA18792 8.979 6.671 8.853 0.9963 -0.3680 -2.2112 270LEU CB18793 9.003 6.889 8.836 -0.5448 -0.3927 -0.8013 270LEU HB118794 9.048 6.888 8.937 -0.1273 -3.4399 -0.9477 270LEU HB218795 8.933 6.976 8.839 -1.7634 -1.2711 3.8856 270LEU CG18796 9.116 6.903 8.730 -0.4192 0.3595 -0.2962 270LEU HG18797 9.088 6.857 8.632 1.2707 -1.3658 -0.0393 270LEU CD118798 9.160 7.049 8.699 -0.2450 -0.4632 0.1078 270LEU HD1118799 9.079 7.112 8.656 0.1872 0.1152 0.1368 270LEU HD1218800 9.230 7.048 8.613 -0.9209 1.5593 -0.5073 270LEU HD1318801 9.202 7.101 8.787 0.6549 -1.3718 0.2399 270LEU CD218802 9.239 6.832 8.781 0.1803 0.8276 -0.7537 270LEU HD2118803 9.205 6.729 8.805 -0.4225 1.6973 2.5906 270LEU HD2218804 9.284 6.873 8.874 0.8824 -2.2848 0.3980 270LEU HD2318805 9.321 6.835 8.706 1.6968 0.3783 0.8209 270LEU C18806 8.807 6.757 8.945 0.0034 -0.2101 0.5348 270LEU O18807 8.829 6.703 9.049 0.3273 0.5993 0.2271 271TYR N18808 8.686 6.815 8.924 -0.4306 -0.0080 0.5390 271TYR HN18809 8.674 6.870 8.842 1.4008 0.2661 0.4337 271TYR CA18810 8.571 6.796 9.005 0.1153 -0.1484 -0.3970 271TYR HA18811 8.599 6.820 9.107 -0.6996 -0.0827 -0.1834 271TYR CB18812 8.459 6.909 8.970 0.1392 0.2180 -0.4176 271TYR HB118813 8.449 6.909 8.860 0.9979 0.7999 -0.5061 271TYR HB218814 8.502 7.006 9.002 -0.5091 1.3719 -2.8482 271TYR CG18815 8.327 6.874 9.042 -0.8608 -0.2540 -0.0014 271TYR CD118816 8.315 6.910 9.176 0.4907 0.1596 -0.6108 271TYR HD118817 8.398 6.959 9.224 -0.5315 2.4251 -1.0403 271TYR CE118818 8.198 6.878 9.251 0.0306 -0.0716 0.3414 271TYR HE118819 8.187 6.920 9.350 0.2253 0.3887 0.1695 271TYR CZ18820 8.097 6.813 9.192 0.1337 0.0804 0.0636 271TYR OH18821 7.975 6.786 9.253 -0.5350 -0.1481 -0.4523 271TYR HH18822 7.992 6.779 9.347 0.5118 -0.0309 -0.6154 271TYR CD218823 8.224 6.793 8.981 -1.0242 -0.5812 0.4410 271TYR HD218824 8.219 6.782 8.873 -0.6610 1.3041 0.1905 271TYR CE218825 8.111 6.772 9.056 -0.0448 0.8184 -0.3346 271TYR HE218826 8.027 6.723 9.009 1.3886 -0.6094 -1.5495 271TYR C18827 8.523 6.657 9.027 -0.0572 -0.1049 -0.2338 271TYR O18828 8.499 6.613 9.136 0.3857 0.0369 -0.0855 272MET N18829 8.514 6.575 8.930 -0.1097 0.4047 0.5747 272MET HN18830 8.540 6.606 8.839 2.7692 -0.9708 0.8178 272MET CA18831 8.472 6.438 8.936 -0.4361 0.6858 0.4637 272MET HA18832 8.373 6.429 8.977 -1.3925 1.3404 -1.5579 272MET CB18833 8.454 6.384 8.788 -0.5126 -0.5728 0.4034 272MET HB118834 8.448 6.275 8.808 0.9702 -0.3555 2.4042 272MET HB218835 8.551 6.402 8.737 -1.3700 -2.3411 -2.0362 272MET CG18836 8.330 6.416 8.710 -0.0084 -0.2519 0.5880 272MET HG118837 8.338 6.389 8.603 1.3303 0.5625 0.4646 272MET HG218838 8.328 6.527 8.710 0.2616 -0.2457 0.1993 272MET SD18839 8.172 6.365 8.790 -0.0558 -0.6081 0.5766 272MET CE18840 8.060 6.442 8.667 -0.6229 0.5931 0.2716 272MET HE118841 7.951 6.427 8.682 -0.6092 -2.6713 -1.9011 272MET HE218842 8.065 6.383 8.572 -2.1896 1.6672 -0.5180 272MET HE318843 8.093 6.548 8.665 0.8469 0.2717 2.8632 272MET C18844 8.560 6.341 9.012 0.2787 -0.2730 0.1764 272MET O18845 8.511 6.251 9.080 -0.5322 0.0675 0.3753 273LEU N18846 8.695 6.361 9.004 0.1723 -0.3983 0.6666 273LEU HN18847 8.740 6.415 8.933 -0.3485 0.5930 1.0739 273LEU CA18848 8.800 6.295 9.080 0.0781 -0.1735 -0.2899 273LEU HA18849 8.762 6.197 9.106 -0.4741 -0.3188 -1.6001 273LEU CB18850 8.929 6.270 8.998 0.5089 0.2065 -0.6488 273LEU HB118851 9.005 6.222 9.062 0.6137 -0.5049 -1.2953 273LEU HB218852 8.992 6.357 8.968 1.4106 -0.2689 -0.1616 273LEU CG18853 8.907 6.208 8.857 0.0935 0.0683 0.3967 273LEU HG18854 8.809 6.236 8.812 -0.4687 -0.0159 1.5321 273LEU CD118855 9.025 6.242 8.764 -0.8745 0.2051 -0.0923 273LEU HD1118856 9.124 6.223 8.811 -1.0781 -1.2338 -0.1957 273LEU HD1218857 9.026 6.352 8.752 1.4598 0.6902 3.0949 273LEU HD1318858 9.018 6.194 8.664 -1.0580 -0.4794 0.2402 273LEU CD218859 8.901 6.058 8.869 0.7741 0.3227 -0.0992 273LEU HD2118860 8.876 6.018 8.768 0.1063 -0.6730 0.4370 273LEU HD2218861 8.804 6.036 8.920 1.0983 0.5195 0.6162 273LEU HD2318862 8.990 6.006 8.911 0.6988 -0.4475 -0.8573 273LEU C18863 8.843 6.372 9.207 0.1209 -0.2553 0.0597 273LEU O18864 8.936 6.333 9.274 0.6529 0.5220 -0.5458 274GLY N18865 8.766 6.478 9.239 -0.8969 0.5693 -0.5215 274GLY HN18866 8.697 6.521 9.180 0.9238 3.6877 -0.5636 274GLY CA18867 8.810 6.569 9.343 -0.0064 0.4175 0.6141 274GLY HA118868 8.741 6.653 9.346 -0.3277 0.3059 -1.6461 274GLY HA218869 8.911 6.602 9.321 -0.0113 0.3690 0.5208 274GLY C18870 8.817 6.514 9.486 0.1216 -0.0679 -0.0356 274GLY O18871 8.913 6.540 9.559 0.2064 -0.3130 -0.7534 275SER N18872 8.719 6.427 9.526 0.1476 -0.3130 0.2656 275SER HN18873 8.652 6.411 9.454 0.6907 3.8102 -1.4388 275SER CA18874 8.714 6.347 9.648 -0.6920 -0.3873 -0.4398 275SER HA18875 8.750 6.410 9.729 1.6058 -1.9474 -0.1433 275SER CB18876 8.573 6.289 9.684 -0.1516 -0.1707 -0.1376 275SER HB118877 8.514 6.377 9.717 0.2759 -0.5148 1.6683 275SER HB218878 8.575 6.220 9.772 -1.8269 -0.6904 -0.4713 275SER OG18879 8.514 6.206 9.582 0.0041 0.1264 -0.2187 275SER HG118880 8.505 6.258 9.501 -1.6792 1.0345 0.4822 275SER C18881 8.800 6.219 9.642 0.2817 -0.2458 0.6700 275SER O18882 8.815 6.131 9.730 -0.1847 -0.3596 0.0081 276LEU N18883 8.876 6.201 9.529 -0.7275 -0.3624 -0.0705 276LEU HN18884 8.876 6.262 9.450 1.4750 -0.5923 -0.3007 276LEU CA18885 8.980 6.103 9.511 -0.3087 0.0263 -0.3417 276LEU HA18886 8.979 6.027 9.587 -0.6703 0.1001 -0.2744 276LEU CB18887 8.967 6.026 9.375 -0.6698 -0.0441 0.8296 276LEU HB118888 9.045 5.948 9.378 -2.3658 -1.8461 -0.0485 276LEU HB218889 8.966 6.076 9.276 -0.2313 -1.0945 0.2842 276LEU CG18890 8.847 5.938 9.363 0.9220 0.6725 -0.1744 276LEU HG18891 8.757 5.999 9.385 1.8260 1.6547 0.8548 276LEU CD118892 8.826 5.885 9.215 0.9847 -0.4678 -0.1389 276LEU HD1118893 8.916 5.833 9.177 1.4768 -0.0887 0.4832 276LEU HD1218894 8.801 5.966 9.142 -1.3776 -2.6806 -1.9606 276LEU HD1318895 8.736 5.822 9.198 1.0852 -1.2370 1.9566 276LEU CD218896 8.839 5.814 9.459 0.0465 -0.3115 -0.2676 276LEU HD2118897 8.854 5.844 9.565 2.0101 2.2957 -1.1746 276LEU HD2218898 8.912 5.733 9.438 -1.3324 -1.6009 -0.2587 276LEU HD2318899 8.741 5.765 9.442 -0.8708 1.2919 0.0838 276LEU C18900 9.123 6.158 9.525 0.2294 -0.3374 0.4442 276LEU O18901 9.203 6.105 9.606 -0.1028 -0.2190 0.9884 277LEU N18902 9.150 6.267 9.453 -0.1967 -0.1918 0.5311 277LEU HN18903 9.084 6.302 9.387 -0.1584 -0.8575 0.1391 277LEU CA18904 9.286 6.314 9.432 -0.1703 1.0115 0.3629 277LEU HA18905 9.355 6.234 9.456 -0.8487 0.4326 0.4073 277LEU CB18906 9.304 6.367 9.289 -0.5388 -0.1895 0.2420 277LEU HB118907 9.396 6.428 9.275 -0.3790 -0.2270 1.1057 277LEU HB218908 9.224 6.441 9.272 1.9421 2.8835 0.9959 277LEU CG18909 9.304 6.257 9.177 0.7394 0.4134 -1.1493 277LEU HG18910 9.199 6.223 9.182 0.4368 1.4902 1.3378 277LEU CD118911 9.338 6.322 9.042 -0.2181 0.3090 0.3632 277LEU HD1118912 9.331 6.251 8.957 -0.0420 -0.0140 0.6167 277LEU HD1218913 9.441 6.363 9.048 -0.0898 0.4850 -2.1478 277LEU HD1318914 9.265 6.403 9.018 -1.2125 0.2387 2.8571 277LEU CD218915 9.375 6.124 9.209 -0.2317 0.5595 0.8715 277LEU HD2118916 9.479 6.151 9.238 -0.0030 1.0473 -0.3282 277LEU HD2218917 9.370 6.043 9.133 2.3433 -0.9319 2.1277 277LEU HD2318918 9.333 6.086 9.305 1.2587 -1.0943 0.9179 277LEU C18919 9.312 6.416 9.540 -0.2138 -0.2040 -0.4244 277LEU O18920 9.428 6.428 9.577 -0.0071 -0.2106 -0.5119 278HSD N18921 9.210 6.481 9.592 0.4120 0.9523 0.3058 278HSD HN18922 9.121 6.478 9.547 0.7686 1.6981 -0.4767 278HSD CA18923 9.224 6.560 9.714 -0.2036 -0.4700 -0.6695 278HSD HA18924 9.126 6.603 9.725 0.5181 0.9380 0.6375 278HSD CB18925 9.251 6.472 9.842 -0.1640 0.1946 -0.0855 278HSD HB118926 9.258 6.544 9.926 0.6615 -0.1716 0.1624 278HSD HB218927 9.342 6.410 9.831 0.7151 1.4606 -0.1363 278HSD ND118928 9.104 6.271 9.855 0.0892 -0.0768 -0.5308 278HSD HD118929 9.154 6.226 9.782 2.4256 -0.4249 1.1691 278HSD CG18930 9.129 6.396 9.898 0.7614 0.2260 -0.2137 278HSD CE118931 9.002 6.223 9.929 0.2520 -0.3080 -0.3172 278HSD HE118932 8.961 6.123 9.913 0.4771 -0.4440 -0.0690 278HSD NE218933 8.958 6.313 10.015 -0.2898 0.7120 -0.1090 278HSD CD218934 9.042 6.419 10.002 -0.4245 -0.5368 -1.0711 278HSD HD218935 9.018 6.506 10.063 -0.4753 -1.2730 0.0020 278HSD C18936 9.313 6.675 9.711 0.5753 0.3186 0.5807 278HSD O18937 9.425 6.677 9.764 0.6527 0.0953 1.1113 279TRP N18938 9.260 6.777 9.635 0.0291 -0.1627 -0.3734 279TRP HN18939 9.164 6.758 9.615 0.0145 -0.2533 -0.2120 279TRP CA18940 9.323 6.910 9.604 0.5534 0.2045 0.3517 279TRP HA18941 9.419 6.884 9.563 0.8724 0.0441 1.1931 279TRP CB18942 9.231 6.991 9.505 -0.4273 -0.1532 0.6960 279TRP HB118943 9.282 7.083 9.469 -0.4940 -1.3257 -2.7737 279TRP HB218944 9.142 7.029 9.559 -1.0678 0.1735 -0.5436 279TRP CG18945 9.182 6.905 9.384 -0.8536 -0.4550 -0.7038 279TRP CD118946 9.054 6.878 9.370 0.5050 -0.6939 0.3712 279TRP HD118947 8.973 6.908 9.434 -0.6021 0.2133 -1.3736 279TRP NE118948 9.043 6.792 9.260 0.3730 -0.5385 0.6430 279TRP HE118949 8.958 6.769 9.217 -1.6202 1.3684 3.2216 279TRP CE218950 9.168 6.759 9.211 0.1998 0.0324 0.3857 279TRP CD218951 9.262 6.821 9.297 0.1915 -0.8090 0.4525 279TRP CE318952 9.401 6.813 9.272 -0.3782 -0.1029 -0.4674 279TRP HE318953 9.475 6.859 9.336 0.4505 -1.0934 -0.6825 279TRP CZ318954 9.445 6.728 9.171 0.1924 0.8237 0.4896 279TRP HZ318955 9.551 6.711 9.157 0.0662 -4.5423 3.4784 279TRP CZ218956 9.207 6.681 9.111 -1.1826 0.0978 -0.0606 279TRP HZ218957 9.135 6.647 9.039 -1.0689 0.5120 -0.3731 279TRP CH218958 9.348 6.663 9.090 -0.0610 0.7648 -0.1317 279TRP HH218959 9.392 6.601 9.013 -1.3917 0.4163 -0.6438 279TRP C18960 9.334 6.996 9.731 -0.0726 -0.9822 -0.5381 279TRP O18961 9.249 6.994 9.820 0.0830 0.1283 0.2598 280PRO N18962 9.449 7.069 9.742 -0.1221 0.0903 -0.1700 280PRO CD18963 9.562 7.060 9.653 -0.0278 -0.3491 -0.0271 280PRO HD118964 9.531 7.098 9.553 -0.2778 -0.3095 0.0630 280PRO HD218965 9.598 6.955 9.654 1.0804 0.0237 1.0751 280PRO CA18966 9.463 7.191 9.831 0.2617 -0.1820 -0.3308 280PRO HA18967 9.480 7.147 9.928 -1.7271 -0.4359 -0.0456 280PRO CB18968 9.579 7.274 9.779 -0.3000 -0.3790 0.1455 280PRO HB118969 9.622 7.341 9.857 1.5261 -1.7774 0.4246 280PRO HB218970 9.551 7.343 9.697 0.2556 1.0986 1.1348 280PRO CG18971 9.666 7.161 9.717 -0.6932 -0.1056 0.4725 280PRO HG118972 9.735 7.200 9.639 -2.2978 2.0405 0.0310 280PRO HG218973 9.716 7.108 9.800 -0.7646 -1.6831 -0.4504 280PRO C18974 9.332 7.266 9.839 -0.5097 -0.3827 -0.1064 280PRO O18975 9.274 7.276 9.734 0.4951 0.1077 -1.0763 281CYS N18976 9.294 7.311 9.965 0.1369 -0.0728 0.3761 281CYS HN18977 9.361 7.303 10.039 -0.3120 0.2125 0.8214 281CYS CA18978 9.160 7.370 9.992 0.3019 -0.2663 0.7480 281CYS HA18979 9.096 7.292 9.954 0.3430 -0.3588 0.8704 281CYS CB18980 9.133 7.386 10.145 -0.9077 -0.0461 0.1247 281CYS HB118981 9.208 7.460 10.181 -3.8344 4.0458 -1.5036 281CYS HB218982 9.161 7.286 10.185 -2.9668 -1.1170 -0.9609 281CYS SG18983 8.975 7.437 10.212 -0.0463 -0.2268 0.4832 281CYS HG118984 9.004 7.445 10.341 -0.3919 1.1313 0.4909 281CYS C18985 9.120 7.487 9.908 -0.2278 0.3266 0.3000 281CYS O18986 9.015 7.496 9.843 -0.4755 -0.2524 -0.1666 282ASP N18987 9.207 7.584 9.897 -0.6232 -0.0280 -0.4946 282ASP HN18988 9.294 7.587 9.944 0.7948 0.8675 -3.0107 282ASP CA18989 9.189 7.693 9.804 -0.2013 -0.1967 0.3747 282ASP HA18990 9.104 7.758 9.817 2.3349 3.6820 -0.7481 282ASP CB18991 9.303 7.798 9.819 0.1755 -0.4305 -0.4702 282ASP HB118992 9.310 7.882 9.747 3.2755 0.2173 0.4374 282ASP HB218993 9.401 7.746 9.818 -1.0241 -2.9216 0.2514 282ASP CG18994 9.284 7.891 9.940 0.4886 0.3259 -0.1779 282ASP OD118995 9.177 7.912 10.003 0.3530 -0.0653 0.2139 282ASP OD218996 9.391 7.950 9.976 0.0627 -0.1584 -0.3299 282ASP C18997 9.188 7.659 9.653 -0.2379 -0.4746 -0.8099 282ASP O18998 9.121 7.717 9.571 0.1954 0.1412 -0.2239 283PHE N18999 9.265 7.553 9.610 0.4256 0.3326 0.2059 283PHE HN19000 9.318 7.495 9.672 0.3663 0.0105 -0.0387 283PHE CA19001 9.246 7.498 9.479 0.0518 0.4635 -0.8593 283PHE HA19002 9.252 7.583 9.413 -3.0373 1.7339 0.2992 283PHE CB19003 9.360 7.402 9.442 0.0161 -0.4200 0.9053 283PHE HB119004 9.366 7.315 9.511 1.2422 -0.7789 0.3782 283PHE HB219005 9.451 7.465 9.452 -1.8937 2.5425 0.5731 283PHE CG19006 9.351 7.352 9.288 0.8902 0.0397 -0.1009 283PHE CD119007 9.394 7.221 9.248 -0.4985 0.2892 -0.3449 283PHE HD119008 9.428 7.147 9.319 1.3919 0.8668 -0.5932 283PHE CE119009 9.386 7.181 9.114 0.3258 -0.3186 -0.2579 283PHE HE119010 9.412 7.078 9.092 1.1287 0.2143 -1.9261 283PHE CZ19011 9.337 7.271 9.017 0.0788 0.4752 -0.1893 283PHE HZ19012 9.318 7.245 8.914 -1.1251 1.2850 -0.1859 283PHE CD219013 9.300 7.436 9.182 0.6910 0.7101 -0.1782 283PHE HD219014 9.260 7.536 9.198 -1.8772 -0.5416 2.0872 283PHE CE219015 9.287 7.395 9.048 -0.2884 0.6862 0.3408 283PHE HE219016 9.252 7.466 8.975 0.2315 0.1260 -0.4622 283PHE C19017 9.113 7.436 9.462 0.1519 -0.1454 -0.7304 283PHE O19018 9.041 7.462 9.368 -0.9628 -0.3078 0.0551 284ASP N19019 9.069 7.346 9.561 0.6178 0.4796 0.6267 284ASP HN19020 9.131 7.319 9.634 -0.9378 -0.7948 1.5245 284ASP CA19021 8.950 7.266 9.573 -0.0855 -0.4027 0.1105 284ASP HA19022 8.956 7.191 9.495 -1.2160 -0.2223 -0.1616 284ASP CB19023 8.956 7.187 9.702 -0.1865 -0.9360 0.2579 284ASP HB119024 8.953 7.258 9.788 1.6405 0.6294 -0.8826 284ASP HB219025 9.053 7.136 9.714 -0.8398 -2.3985 -0.5371 284ASP CG19026 8.844 7.093 9.713 -0.8790 -0.1382 0.3356 284ASP OD119027 8.814 7.046 9.831 -0.5783 -0.5512 -0.5042 284ASP OD219028 8.773 7.058 9.611 -0.0926 -0.4605 -0.1869 284ASP C19029 8.828 7.355 9.552 0.0601 0.4219 0.1790 284ASP O19030 8.733 7.333 9.470 0.4854 0.4310 -0.7333 285LEU N19031 8.820 7.462 9.631 0.3373 0.7438 -0.3112 285LEU HN19032 8.900 7.474 9.689 -0.0430 -0.6079 0.5438 285LEU CA19033 8.722 7.565 9.620 0.5183 0.3521 -0.1959 285LEU HA19034 8.626 7.516 9.615 0.7360 0.0133 -1.1358 285LEU CB19035 8.717 7.651 9.753 1.2717 -0.5449 -0.2157 285LEU HB119036 8.639 7.730 9.756 2.5190 0.7198 -0.1823 285LEU HB219037 8.817 7.699 9.752 2.3633 -2.6715 0.2343 285LEU CG19038 8.699 7.567 9.883 0.4192 0.3909 0.8045 285LEU HG19039 8.770 7.482 9.873 0.2402 0.1980 1.1846 285LEU CD119040 8.750 7.644 10.003 0.6366 -0.5494 -0.5607 285LEU HD1119041 8.708 7.747 10.005 2.7090 0.4139 3.2220 285LEU HD1219042 8.861 7.649 10.008 0.6127 -0.4642 -0.0245 285LEU HD1319043 8.727 7.580 10.091 1.7037 0.7584 0.7179 285LEU CD219044 8.552 7.526 9.903 0.0666 -0.0080 -0.1708 285LEU HD2119045 8.480 7.602 9.939 -0.5206 0.8520 -2.9375 285LEU HD2219046 8.555 7.451 9.985 3.4447 1.7428 1.5437 285LEU HD2319047 8.517 7.477 9.810 -0.5279 1.3300 -0.6761 285LEU C19048 8.736 7.644 9.495 0.4004 -0.2655 0.5763 285LEU O19049 8.632 7.681 9.440 0.1759 0.1885 -0.7308 286PHE N19050 8.856 7.668 9.443 0.3852 -0.4366 -0.7491 286PHE HN19051 8.941 7.637 9.485 -0.2941 0.5921 1.5046 286PHE CA19052 8.869 7.743 9.322 -0.4513 -0.8303 -0.9041 286PHE HA19053 8.792 7.818 9.324 0.2292 -0.1091 -1.1489 286PHE CB19054 9.021 7.807 9.302 1.0634 0.7014 -0.1606 286PHE HB119055 9.090 7.723 9.325 1.0120 0.1765 -1.7861 286PHE HB219056 9.019 7.889 9.378 1.2018 0.5772 -0.0240 286PHE CG19057 9.046 7.866 9.169 -0.7036 -0.5899 0.5904 286PHE CD119058 8.954 7.956 9.104 -0.4185 0.2614 1.0109 286PHE HD119059 8.871 7.988 9.164 -1.4055 1.7777 -1.0553 286PHE CE119060 8.986 8.019 8.986 0.0543 0.6148 -0.4669 286PHE HE119061 8.918 8.079 8.927 -1.8641 -0.3302 0.6865 286PHE CZ19062 9.106 7.991 8.919 0.3741 -0.7766 0.0870 286PHE HZ19063 9.110 8.036 8.821 -3.5097 -1.4280 -0.5471 286PHE CD219064 9.164 7.837 9.099 -0.8642 -0.5625 -0.3295 286PHE HD219065 9.242 7.778 9.145 1.8532 2.2315 -1.0790 286PHE CE219066 9.199 7.899 8.976 -0.2534 0.2580 -0.3282 286PHE HE219067 9.289 7.868 8.923 1.0923 0.2467 1.8338 286PHE C19068 8.815 7.670 9.198 -0.2012 0.0942 0.0420 286PHE O19069 8.740 7.728 9.112 -0.6341 -0.4045 -0.4321 287LEU N19070 8.825 7.533 9.206 0.0248 -0.6222 -0.3648 287LEU HN19071 8.883 7.510 9.284 1.5330 0.6317 -1.0599 287LEU CA19072 8.755 7.453 9.108 -0.4634 0.1202 -0.5144 287LEU HA19073 8.794 7.484 9.012 3.0768 3.0338 1.5930 287LEU CB19074 8.790 7.304 9.130 -0.1161 0.1839 -0.5817 287LEU HB119075 8.723 7.247 9.061 -0.6049 0.8147 -0.6330 287LEU HB219076 8.755 7.272 9.230 0.3402 1.5892 0.0453 287LEU CG19077 8.933 7.264 9.091 -0.2048 -0.1623 -0.0482 287LEU HG19078 9.005 7.306 9.164 1.6693 0.2340 -2.0366 287LEU CD119079 8.934 7.117 9.102 -0.5833 -0.0892 0.5317 287LEU HD1119080 8.868 7.072 9.025 -0.9998 -0.7228 1.2483 287LEU HD1219081 8.917 7.085 9.207 0.3109 1.1522 1.0864 287LEU HD1319082 9.038 7.083 9.082 -0.5856 -0.1383 0.5987 287LEU CD219083 8.979 7.301 8.954 0.6433 -0.3826 0.4611 287LEU HD2119084 8.905 7.266 8.879 -0.3219 2.5342 -0.0580 287LEU HD2219085 9.080 7.256 8.942 0.7516 0.2373 -1.0873 287LEU HD2319086 8.990 7.411 8.944 -0.8184 -0.1441 1.2501 287LEU C19087 8.606 7.477 9.113 -0.8795 0.3889 -0.4341 287LEU O19088 8.544 7.493 9.014 0.2587 -0.1698 0.2490 288MET N19089 8.551 7.492 9.239 -0.0152 0.2388 -0.6167 288MET HN19090 8.612 7.496 9.318 1.6893 -1.7400 -1.7193 288MET CA19091 8.409 7.522 9.253 -0.7809 -0.0233 -0.2851 288MET HA19092 8.364 7.452 9.185 2.3468 -0.5924 -1.9677 288MET CB19093 8.354 7.505 9.400 0.0176 -0.2443 -0.0344 288MET HB119094 8.245 7.530 9.403 -0.1026 -0.6701 -0.6673 288MET HB219095 8.404 7.581 9.464 0.2564 1.7098 -2.4089 288MET CG19096 8.379 7.364 9.453 -0.0240 0.2088 0.1165 288MET HG119097 8.324 7.362 9.549 -0.3801 0.7160 -0.0717 288MET HG219098 8.489 7.357 9.468 0.0939 0.3022 -0.6521 288MET SD19099 8.329 7.237 9.337 0.0905 -0.0608 0.1082 288MET CE19100 8.152 7.266 9.332 -0.0165 -0.2005 -1.0875 288MET HE119101 8.098 7.241 9.425 0.2446 1.2006 -0.5344 288MET HE219102 8.096 7.219 9.248 0.4512 -1.2030 -0.8462 288MET HE319103 8.140 7.376 9.321 -2.5439 -0.3389 -0.3646 288MET C19104 8.376 7.667 9.209 0.4168 -0.5169 -0.2552 288MET O19105 8.269 7.697 9.156 0.1830 -0.4341 -0.1577 289ASN N19106 8.464 7.761 9.232 0.5325 -0.4392 0.0735 289ASN HN19107 8.549 7.743 9.282 -0.4611 -1.2674 1.5571 289ASN CA19108 8.430 7.892 9.182 0.0886 -0.6940 -0.0536 289ASN HA19109 8.329 7.916 9.212 0.3157 2.2778 -1.2963 289ASN CB19110 8.505 8.008 9.257 0.8660 -0.6226 -0.1021 289ASN HB119111 8.475 8.106 9.214 1.2546 -0.7719 -0.7110 289ASN HB219112 8.614 7.999 9.238 0.7960 -0.5221 -0.5565 289ASN CG19113 8.466 7.993 9.402 -0.1031 -0.0988 0.6290 289ASN OD119114 8.354 7.994 9.447 0.7431 0.3076 -0.2923 289ASN ND219115 8.568 7.968 9.488 0.8195 0.3051 0.4610 289ASN HD2119116 8.538 7.938 9.578 2.4180 -3.6149 -0.1215 289ASN HD2219117 8.656 8.006 9.460 0.7197 0.2353 0.0363 289ASN C19118 8.423 7.914 9.030 0.3030 -0.2274 -0.4330 289ASN O19119 8.334 7.987 8.987 0.6751 -0.1834 0.1461 290ILE N19120 8.515 7.856 8.954 0.1705 0.1989 0.1698 290ILE HN19121 8.599 7.821 8.993 0.5350 -0.6744 -1.2978 290ILE CA19122 8.526 7.861 8.816 -0.1132 -0.0889 -0.1689 290ILE HA19123 8.511 7.963 8.784 -1.5199 0.3097 1.5894 290ILE CB19124 8.664 7.819 8.765 -0.2445 0.4906 0.5357 290ILE HB19125 8.740 7.858 8.836 0.4770 -0.2278 0.1789 290ILE CG219126 8.689 7.659 8.768 0.3052 -0.3581 0.3819 290ILE HG2119127 8.619 7.589 8.719 0.7365 -1.0515 0.7453 290ILE HG2219128 8.714 7.616 8.867 0.3673 1.6818 1.2973 290ILE HG2319129 8.785 7.645 8.714 -0.3830 -1.7409 -0.5557 290ILE CG119130 8.691 7.876 8.624 -0.0016 -0.5936 -0.0204 290ILE HG1119131 8.673 7.986 8.633 2.2767 -0.1294 -0.6775 290ILE HG1219132 8.619 7.846 8.545 -0.8303 2.2184 -0.4640 290ILE CD19133 8.835 7.873 8.584 -0.9078 -0.2651 -0.2279 290ILE HD119134 8.859 7.927 8.490 -0.9806 -0.7622 -0.5360 290ILE HD219135 8.864 7.766 8.570 0.8132 -0.0497 1.3213 290ILE HD319136 8.898 7.919 8.662 0.0267 -1.9564 0.0572 290ILE C19137 8.416 7.783 8.743 0.3490 0.1662 -0.1345 290ILE O19138 8.366 7.815 8.635 -0.1817 0.1341 0.2141 291PHE N19139 8.364 7.675 8.815 -0.0604 0.0352 0.1816 291PHE HN19140 8.399 7.650 8.905 1.1683 -0.5043 -0.4252 291PHE CA19141 8.271 7.582 8.761 0.9915 0.5217 -0.4176 291PHE HA19142 8.309 7.539 8.669 -0.2880 1.9372 -1.6593 291PHE CB19143 8.263 7.466 8.865 0.3706 0.4670 1.2378 291PHE HB119144 8.225 7.516 8.956 -0.4995 3.6556 -0.7198 291PHE HB219145 8.365 7.432 8.893 0.1066 -2.0671 -0.5049 291PHE CG19146 8.181 7.339 8.822 -0.3252 0.2115 -0.1116 291PHE CD119147 8.256 7.229 8.774 0.2472 -1.3728 0.1584 291PHE HD119148 8.361 7.239 8.753 -0.3938 4.4700 -2.2963 291PHE CE119149 8.200 7.109 8.739 -0.7330 0.0902 -0.8246 291PHE HE119150 8.267 7.041 8.689 0.6141 0.6445 0.1682 291PHE CZ19151 8.061 7.095 8.759 0.5440 0.2928 0.1974 291PHE HZ19152 8.008 7.011 8.716 -2.0863 1.1692 1.5086 291PHE CD219153 8.044 7.322 8.843 -0.1597 0.1001 0.1402 291PHE HD219154 7.984 7.399 8.888 2.7183 2.5507 0.0671 291PHE CE219155 7.983 7.198 8.808 0.0167 0.0891 -0.2320 291PHE HE219156 7.876 7.194 8.813 0.0272 0.4246 0.3948 291PHE C19157 8.135 7.629 8.700 -0.2591 -0.1361 0.0801 291PHE O19158 8.107 7.593 8.590 0.9966 0.9760 0.2971 292PRO N19159 8.062 7.730 8.766 -0.7190 -0.0682 0.1743 292PRO CD19160 8.076 7.775 8.907 -0.1544 0.6670 0.5510 292PRO HD119161 8.184 7.792 8.928 0.7104 -3.1715 -0.1068 292PRO HD219162 8.035 7.703 8.981 -1.7628 0.3400 -0.6166 292PRO CA19163 7.948 7.788 8.699 0.3215 0.1848 -0.0859 292PRO HA19164 7.877 7.711 8.676 -1.0000 0.8444 1.5856 292PRO CB19165 7.883 7.878 8.801 0.2501 -0.0757 -0.3545 292PRO HB119166 7.801 7.823 8.851 0.2747 0.7535 0.6458 292PRO HB219167 7.847 7.976 8.764 -1.2757 -1.0013 -1.4654 292PRO CG19168 7.997 7.906 8.905 0.2270 -0.0854 0.3929 292PRO HG119169 8.059 7.992 8.872 -1.5863 1.6595 1.3379 292PRO HG219170 7.962 7.926 9.009 1.0160 -0.5512 0.7622 292PRO C19171 7.987 7.869 8.582 0.6764 0.5041 0.4235 292PRO O19172 7.915 7.847 8.485 0.3830 0.2182 -0.1291 293TYR N19173 8.089 7.958 8.584 -0.1078 0.4973 0.4875 293TYR HN19174 8.142 7.964 8.668 0.9916 1.3990 -0.2450 293TYR CA19175 8.126 8.027 8.465 -0.1749 0.0319 0.9724 293TYR HA19176 8.042 8.086 8.432 0.9419 1.4911 0.5898 293TYR CB19177 8.228 8.135 8.503 0.4903 0.1683 0.1241 293TYR HB119178 8.262 8.187 8.411 0.7919 0.9234 0.6506 293TYR HB219179 8.312 8.075 8.544 1.1707 1.3527 0.4897 293TYR CG19180 8.181 8.237 8.609 -0.1666 -0.2351 -0.1563 293TYR CD119181 8.085 8.333 8.569 0.0451 0.1727 0.0179 293TYR HD119182 8.039 8.327 8.472 0.0193 1.5206 -0.0788 293TYR CE119183 8.039 8.427 8.670 -0.0390 -0.6022 0.3033 293TYR HE119184 7.970 8.504 8.639 -1.4481 -2.0092 -0.2647 293TYR CZ19185 8.084 8.426 8.802 0.3901 -0.9228 -0.4829 293TYR OH19186 8.035 8.518 8.898 0.0178 -0.2332 0.3486 293TYR HH19187 7.958 8.561 8.860 0.4446 -0.6765 -1.0767 293TYR CD219188 8.225 8.235 8.739 -0.1991 0.1547 0.3809 293TYR HD219189 8.296 8.158 8.768 0.5503 0.2763 -1.0567 293TYR CE219190 8.171 8.321 8.840 -0.0429 -0.5400 0.5432 293TYR HE219191 8.213 8.313 8.939 -1.6236 1.5648 1.4614 293TYR C19192 8.164 7.943 8.347 -0.6530 -1.0779 -0.1817 293TYR O19193 8.103 7.972 8.241 0.1442 -0.4388 -0.4306 294CYS N19194 8.240 7.830 8.366 0.0384 -0.1474 0.1881 294CYS HN19195 8.278 7.824 8.458 -0.8229 -0.1034 0.5579 294CYS CA19196 8.263 7.734 8.261 -0.0331 0.8860 -0.2280 294CYS HA19197 8.306 7.793 8.181 1.1553 0.5659 0.1425 294CYS CB19198 8.354 7.611 8.307 -0.0470 0.6332 -0.0442 294CYS HB119199 8.366 7.541 8.221 -3.4246 -1.0620 0.6654 294CYS HB219200 8.298 7.555 8.385 0.0351 -1.0721 -1.1661 294CYS SG19201 8.516 7.660 8.368 -0.3834 -0.0679 0.2793 294CYS HG119202 8.584 7.671 8.255 -0.1898 -1.1432 0.2791 294CYS C19203 8.135 7.671 8.209 1.0105 0.2813 0.3203 294CYS O19204 8.119 7.641 8.089 -0.3768 -0.1038 0.3037 295THR N19205 8.046 7.634 8.302 -0.3034 -0.0034 0.6735 295THR HN19206 8.058 7.650 8.399 -0.1533 -1.0382 0.8349 295THR CA19207 7.915 7.571 8.263 -0.5257 -0.8030 -0.6733 295THR HA19208 7.942 7.486 8.201 2.4277 1.3530 -2.6422 295THR CB19209 7.844 7.528 8.390 -0.2040 0.3074 -0.0654 295THR HB19210 7.824 7.619 8.451 -2.5529 1.0512 -1.7993 295THR OG119211 7.932 7.446 8.460 0.3194 0.5315 0.3083 295THR HG119212 8.000 7.496 8.505 0.2549 1.5479 -0.6803 295THR CG219213 7.729 7.443 8.354 0.5659 0.5638 0.7842 295THR HG2119214 7.758 7.345 8.313 -1.0303 -0.0819 1.1182 295THR HG2219215 7.653 7.489 8.287 0.2087 0.9092 1.4118 295THR HG2319216 7.665 7.409 8.439 -2.5228 1.8839 -0.8410 295THR C19217 7.821 7.681 8.185 0.1190 -0.0718 -0.2619 295THR O19218 7.757 7.653 8.088 0.7669 0.8902 -0.3726 296CYS N19219 7.827 7.805 8.229 -0.0926 -0.2156 -0.7761 296CYS HN19220 7.875 7.814 8.317 -1.0030 -2.1680 -0.0160 296CYS CA19221 7.766 7.920 8.156 0.4579 -0.2735 -0.5726 296CYS HA19222 7.658 7.907 8.158 0.3814 0.3710 -0.1029 296CYS CB19223 7.780 8.047 8.238 -0.3997 0.2728 0.5377 296CYS HB119224 7.754 8.139 8.181 -1.3279 -0.0483 0.4377 296CYS HB219225 7.889 8.048 8.261 -0.5970 -2.0063 1.7810 296CYS SG19226 7.691 8.044 8.395 -0.3060 -0.2560 0.1326 296CYS HG119227 7.775 7.954 8.442 0.4892 -0.1987 -1.1380 296CYS C19228 7.802 7.942 8.011 0.0458 -0.3689 -0.0172 296CYS O19229 7.716 7.974 7.930 -0.0332 -0.7128 0.2590 297ILE N19230 7.936 7.934 7.984 -0.2757 0.2442 0.4130 297ILE HN19231 8.005 7.919 8.054 -0.0750 1.0433 0.4003 297ILE CA19232 7.986 7.925 7.848 0.7755 -0.4177 -0.0537 297ILE HA19233 7.947 8.006 7.788 0.4842 -0.8813 -0.5043 297ILE CB19234 8.136 7.909 7.853 1.2063 -0.0257 -0.6002 297ILE HB19235 8.151 7.823 7.922 -3.2895 -2.4214 -2.2128 297ILE CG219236 8.198 7.877 7.714 0.4735 -0.0047 0.2939 297ILE HG2119237 8.172 7.772 7.686 0.4153 -0.0146 0.3862 297ILE HG2219238 8.308 7.890 7.715 0.2226 3.5862 -1.7063 297ILE HG2319239 8.162 7.955 7.644 -0.5603 0.5163 1.3863 297ILE CG119240 8.201 8.041 7.900 0.5004 0.0894 0.5204 297ILE HG1119241 8.310 8.021 7.897 0.9023 2.2196 -0.7466 297ILE HG1219242 8.188 8.052 8.009 0.8367 -0.1191 0.5806 297ILE CD19243 8.158 8.166 7.825 -0.4428 -0.0649 0.0923 297ILE HD119244 8.218 8.249 7.868 1.8866 -2.2263 1.2613 297ILE HD219245 8.051 8.186 7.845 -0.1695 1.7087 -0.0507 297ILE HD319246 8.167 8.149 7.715 -2.3404 0.9111 -0.2527 297ILE C19247 7.924 7.803 7.771 -0.5837 0.4646 0.5008 297ILE O19248 7.891 7.818 7.651 0.2212 -0.2871 -0.3543 298SER N19249 7.899 7.688 7.833 0.3370 -0.0709 -0.0990 298SER HN19250 7.926 7.676 7.928 1.4250 1.7638 -0.1250 298SER CA19251 7.827 7.567 7.774 -0.2340 -0.4912 0.1941 298SER HA19252 7.890 7.539 7.691 0.6805 -0.0928 0.7419 298SER CB19253 7.823 7.447 7.872 0.9964 0.0732 0.7036 298SER HB119254 7.758 7.459 7.961 -1.0754 -2.1919 -0.3804 298SER HB219255 7.926 7.449 7.913 0.8478 0.9987 1.0458 298SER OG19256 7.799 7.319 7.809 -0.0822 0.1828 0.0081 298SER HG119257 7.879 7.300 7.760 0.1357 -0.2540 0.5210 298SER C19258 7.682 7.597 7.726 0.0530 0.1163 0.2620 298SER O19259 7.632 7.537 7.623 -0.3543 -0.5185 -0.1830 299TYR N19260 7.609 7.687 7.794 0.8819 -0.0223 1.0257 299TYR HN19261 7.637 7.714 7.886 0.8269 -0.5494 1.2013 299TYR CA19262 7.477 7.735 7.751 -0.8439 -0.4538 -0.5915 299TYR HA19263 7.414 7.653 7.722 -1.6102 0.4288 -1.5067 299TYR CB19264 7.396 7.811 7.859 0.6143 -0.6182 0.3875 299TYR HB119265 7.292 7.819 7.823 -0.1094 -2.5486 1.8517 299TYR HB219266 7.446 7.908 7.880 -1.4948 0.6087 -0.0707 299TYR CG19267 7.384 7.734 7.984 -0.4035 0.4651 0.2632 299TYR CD119268 7.332 7.601 7.988 -0.1654 -0.1419 -0.9155 299TYR HD119269 7.304 7.562 7.891 2.9320 0.4891 -2.1937 299TYR CE119270 7.341 7.530 8.107 -0.1832 0.2418 0.6656 299TYR HE119271 7.321 7.423 8.108 -0.1797 0.2423 0.8024 299TYR CZ19272 7.379 7.594 8.226 -0.1006 -0.1678 -0.0339 299TYR OH19273 7.370 7.516 8.342 -0.3990 0.2552 -0.0839 299TYR HH19274 7.387 7.572 8.418 -1.5784 0.4515 0.0552 299TYR CD219275 7.420 7.798 8.104 -0.0853 -0.5420 -0.3111 299TYR HD219276 7.453 7.901 8.112 3.7494 -1.7153 1.0205 299TYR CE219277 7.415 7.726 8.226 0.3681 -0.0795 -0.0901 299TYR HE219278 7.440 7.778 8.317 1.3465 0.1579 -0.4818 299TYR C19279 7.483 7.823 7.631 -1.0133 -0.1835 0.0978 299TYR O19280 7.398 7.809 7.541 0.4679 -0.0563 -0.3047 300VAL N19281 7.595 7.903 7.612 0.0498 0.0996 -0.5587 300VAL HN19282 7.665 7.912 7.683 -0.8572 -0.8751 0.5162 300VAL CA19283 7.605 7.978 7.487 -0.0719 -0.5620 -0.1718 300VAL HA19284 7.520 8.045 7.479 0.8268 0.4292 -1.8514 300VAL CB19285 7.733 8.071 7.487 0.0399 0.2041 0.0423 300VAL HB19286 7.823 8.008 7.504 0.8031 1.5441 1.2241 300VAL CG119287 7.760 8.142 7.354 -0.3612 0.3029 0.1234 300VAL HG1119288 7.843 8.215 7.355 -0.0404 -0.0541 -0.0387 300VAL HG1219289 7.668 8.200 7.331 -1.0915 -0.0981 1.8601 300VAL HG1319290 7.782 8.071 7.271 -1.0803 0.3919 -0.1520 300VAL CG219291 7.735 8.184 7.607 -0.2799 0.0868 -0.1222 300VAL HG2119292 7.654 8.258 7.590 0.2005 0.6991 0.2273 300VAL HG2219293 7.837 8.228 7.611 -0.1625 -0.2442 0.8601 300VAL HG2319294 7.713 8.132 7.703 0.4935 0.3568 0.2039 300VAL C19295 7.619 7.888 7.367 -0.5679 -0.2155 0.1685 300VAL O19296 7.543 7.897 7.266 -0.3359 0.0240 0.6840 301ASN N19297 7.704 7.786 7.385 0.0461 0.6367 -0.2445 301ASN HN19298 7.756 7.772 7.469 1.0982 -1.2401 -1.1391 301ASN CA19299 7.744 7.696 7.277 -0.0708 -0.5549 0.5821 301ASN HA19300 7.797 7.760 7.208 1.0723 -0.8618 1.1685 301ASN CB19301 7.861 7.602 7.313 0.0411 0.3088 0.3883 301ASN HB119302 7.823 7.537 7.395 -2.5589 0.7188 -0.4040 301ASN HB219303 7.948 7.661 7.349 0.5177 0.3826 -0.8160 301ASN CG19304 7.917 7.521 7.197 0.9452 -0.6301 0.5547 301ASN OD119305 8.013 7.559 7.129 -0.6668 0.2890 0.3125 301ASN ND219306 7.851 7.408 7.161 -0.6147 0.0149 0.0499 301ASN HD2119307 7.902 7.347 7.100 -1.0021 0.9176 -1.2167 301ASN HD2219308 7.770 7.384 7.214 -0.8976 0.6033 -0.1104 301ASN C19309 7.631 7.629 7.200 -0.0915 -0.3000 -0.4035 301ASN O19310 7.620 7.627 7.076 -0.5215 -0.2536 0.4100 302SER N19311 7.535 7.573 7.280 -0.1575 0.1281 0.3779 302SER HN19312 7.549 7.570 7.378 1.7167 -0.6133 0.1326 302SER CA19313 7.425 7.501 7.223 -0.3145 0.0798 0.0867 302SER HA19314 7.469 7.425 7.159 -0.3401 3.5388 -4.6108 302SER CB19315 7.348 7.435 7.334 -0.2906 -0.0500 0.4923 302SER HB119316 7.266 7.371 7.296 -0.8252 1.5808 -1.2949 302SER HB219317 7.306 7.509 7.405 1.1830 1.1973 0.1152 302SER OG19318 7.438 7.355 7.409 0.6049 -0.4660 0.0312 302SER HG119319 7.484 7.286 7.360 0.4791 1.3591 -2.8373 302SER C19320 7.321 7.594 7.151 -0.6495 -0.5280 0.7481 302SER O19321 7.266 7.557 7.044 -0.6738 0.3619 -0.4267 303CYS N19322 7.297 7.715 7.212 0.2756 0.2317 0.3230 303CYS HN19323 7.331 7.727 7.306 -0.6559 -1.5421 0.9266 303CYS CA19324 7.222 7.816 7.148 0.6805 0.3354 0.4097 303CYS HA19325 7.122 7.779 7.132 0.3337 1.1995 0.4841 303CYS CB19326 7.184 7.939 7.238 -0.0710 0.8113 0.3086 303CYS HB119327 7.115 8.000 7.176 -0.5750 1.2841 1.3091 303CYS HB219328 7.277 7.995 7.261 1.1005 -0.3188 -1.4486 303CYS SG19329 7.079 7.883 7.372 0.0257 -0.0058 0.0996 303CYS HG119330 7.161 7.800 7.435 -0.4994 1.3785 2.7556 303CYS C19331 7.284 7.866 7.015 -0.0183 0.1205 -0.2576 303CYS O19332 7.215 7.892 6.913 -0.2539 -0.3686 -0.3839 304LEU N19333 7.419 7.880 7.023 0.0905 -0.4142 0.0369 304LEU HN19334 7.466 7.883 7.112 -0.4226 1.7783 0.2798 304LEU CA19335 7.511 7.914 6.920 -0.7525 -0.3151 -0.5012 304LEU HA19336 7.478 8.009 6.879 -1.9913 -1.0463 -1.2424 304LEU CB19337 7.657 7.927 6.975 -0.5229 0.8039 0.3905 304LEU HB119338 7.703 7.832 7.011 1.0119 2.6448 3.6672 304LEU HB219339 7.662 8.005 7.054 0.5648 1.7668 -0.5889 304LEU CG19340 7.759 7.977 6.867 0.0698 0.3148 -0.3243 304LEU HG19341 7.784 7.895 6.796 -2.0094 -1.1706 0.5538 304LEU CD119342 7.707 8.091 6.784 -0.7506 -0.0937 -0.1912 304LEU HD1119343 7.794 8.143 6.738 -1.1172 0.2876 -0.4628 304LEU HD1219344 7.651 8.165 6.843 0.0034 0.0539 0.3546 304LEU HD1319345 7.647 8.049 6.700 -1.8053 -0.1669 0.5835 304LEU CD219346 7.893 8.013 6.935 0.3926 0.3763 -0.4077 304LEU HD2119347 7.965 8.038 6.854 0.6405 -0.2281 -0.3791 304LEU HD2219348 7.935 7.926 6.990 -0.5119 0.7643 0.9616 304LEU HD2319349 7.878 8.100 7.003 -0.2411 0.8207 -1.1019 304LEU C19350 7.520 7.812 6.799 -0.1398 -0.8627 -0.9936 304LEU O19351 7.525 7.849 6.690 0.0020 -0.1256 -0.3458 305ASN N19352 7.515 7.675 6.821 0.3150 0.2623 -0.1321 305ASN HN19353 7.507 7.639 6.913 0.0069 -1.0707 -0.6523 305ASN CA19354 7.544 7.574 6.726 0.3475 0.2613 0.5608 305ASN HA19355 7.646 7.599 6.700 0.2613 1.0368 0.9219 305ASN CB19356 7.542 7.432 6.796 0.1539 -0.3269 0.1749 305ASN HB119357 7.436 7.399 6.801 0.5395 -2.4529 -2.7509 305ASN HB219358 7.579 7.441 6.901 -0.3348 1.7232 0.2124 305ASN CG19359 7.616 7.334 6.719 0.0771 0.6810 0.4823 305ASN OD119360 7.667 7.341 6.605 0.5622 -0.4008 -0.2699 305ASN ND219361 7.627 7.212 6.781 -0.0862 -0.6504 0.3279 305ASN HD2119362 7.583 7.203 6.871 -1.0087 2.4984 0.3123 305ASN HD2219363 7.686 7.141 6.743 1.6594 0.2327 1.2839 305ASN C19364 7.460 7.588 6.602 -0.0903 0.3976 -0.4634 305ASN O19365 7.522 7.588 6.498 -0.3042 -1.1775 0.1281 306PRO N19366 7.325 7.611 6.591 -0.2437 0.0089 0.2001 306PRO CD19367 7.227 7.607 6.701 -0.4927 0.2020 0.4493 306PRO HD119368 7.242 7.698 6.762 4.4598 0.8126 -1.1784 306PRO HD219369 7.255 7.520 6.765 1.5434 1.2472 1.0647 306PRO CA19370 7.254 7.637 6.467 -0.4795 -0.9788 0.4322 306PRO HA19371 7.255 7.553 6.398 1.9231 -0.4589 -0.2646 306PRO CB19372 7.106 7.669 6.499 -0.0315 0.5399 0.0441 306PRO HB119373 7.041 7.608 6.432 -2.7350 -0.5159 3.3751 306PRO HB219374 7.079 7.775 6.514 0.3339 0.5434 0.6989 306PRO CG19375 7.095 7.603 6.629 0.5608 -0.1561 0.0070 306PRO HG119376 7.017 7.660 6.684 -0.1009 -0.8082 -0.2312 306PRO HG219377 7.050 7.501 6.623 1.4957 -0.5279 -1.0122 306PRO C19378 7.324 7.756 6.385 -0.1363 -0.0568 -0.1261 306PRO O19379 7.346 7.744 6.267 0.0753 -0.4390 0.3551 307PHE N19380 7.367 7.863 6.445 -0.8953 -0.1858 0.1918 307PHE HN19381 7.370 7.863 6.544 -0.2433 -0.5135 0.1736 307PHE CA19382 7.439 7.968 6.381 -0.2801 0.0930 0.8559 307PHE HA19383 7.396 7.987 6.283 0.7801 -1.1856 0.1069 307PHE CB19384 7.430 8.099 6.463 0.2020 -0.1003 0.5429 307PHE HB119385 7.499 8.168 6.409 -0.9772 -0.0633 -0.9797 307PHE HB219386 7.472 8.096 6.566 -0.6178 0.2770 0.8948 307PHE CG19387 7.293 8.146 6.462 -0.0380 -0.0667 0.0447 307PHE CD119388 7.241 8.235 6.370 -0.0699 -0.6466 0.1530 307PHE HD119389 7.308 8.263 6.290 0.4915 0.4251 0.9743 307PHE CE119390 7.103 8.277 6.369 0.0673 -0.0765 -0.4386 307PHE HE119391 7.061 8.336 6.289 0.6739 0.0369 -0.6801 307PHE CZ19392 7.018 8.226 6.470 -0.9834 -0.3800 0.0310 307PHE HZ19393 6.913 8.250 6.483 -0.7184 2.6423 -2.1621 307PHE CD219394 7.210 8.108 6.568 0.7768 -0.1821 0.1494 307PHE HD219395 7.254 8.050 6.648 0.3846 1.4310 1.5859 307PHE CE219396 7.071 8.140 6.571 -0.7463 0.2277 -0.1139 307PHE HE219397 7.017 8.121 6.662 1.5117 2.1496 1.7558 307PHE C19398 7.577 7.932 6.336 -0.3384 -0.8494 0.5070 307PHE O19399 7.623 7.966 6.227 0.1799 -0.3699 -0.1894 308LEU N19400 7.649 7.857 6.421 0.2484 -0.2688 0.4078 308LEU HN19401 7.614 7.819 6.506 1.4677 2.0973 2.0898 308LEU CA19402 7.781 7.800 6.379 -0.0949 -0.0063 0.5241 308LEU HA19403 7.854 7.878 6.359 1.9520 -2.0142 -0.2114 308LEU CB19404 7.828 7.712 6.494 0.2491 -0.5331 -0.2142 308LEU HB119405 7.759 7.627 6.515 0.5656 -0.3008 2.0136 308LEU HB219406 7.829 7.773 6.587 -1.5324 0.4597 -0.7914 308LEU CG19407 7.970 7.655 6.500 0.0846 -0.0003 0.3395 308LEU HG19408 7.983 7.590 6.411 -0.6097 -0.5664 0.6457 308LEU CD119409 8.090 7.755 6.486 0.3340 -0.6373 -0.7188 308LEU HD1119410 8.189 7.706 6.501 0.9627 -0.0000 -2.4695 308LEU HD1219411 8.086 7.823 6.573 1.9821 0.9962 -1.8410 308LEU HD1319412 8.083 7.807 6.388 -1.7303 -1.0865 -0.8515 308LEU CD219413 7.982 7.575 6.631 -0.2072 -0.2603 0.6683 308LEU HD2119414 7.902 7.498 6.633 -1.5272 1.0667 1.0281 308LEU HD2219415 7.985 7.648 6.716 0.2426 1.6690 -0.9310 308LEU HD2319416 8.078 7.519 6.634 1.3093 1.8971 -2.4812 308LEU C19417 7.766 7.718 6.253 -0.1933 -0.3430 -0.0862 308LEU O19418 7.846 7.734 6.159 -0.2151 -0.2614 -0.2629 309TYR N19419 7.655 7.629 6.243 -0.1276 -0.1127 0.6310 309TYR HN19420 7.587 7.630 6.315 -0.8274 -0.2745 -0.0125 309TYR CA19421 7.622 7.534 6.133 -0.1929 1.0131 0.0530 309TYR HA19422 7.706 7.477 6.098 0.7000 2.6076 -0.5245 309TYR CB19423 7.499 7.438 6.173 -0.2626 -0.0304 0.0341 309TYR HB119424 7.413 7.505 6.194 -0.3183 0.0401 -0.4171 309TYR HB219425 7.519 7.380 6.265 -0.6930 -1.2611 -0.6306 309TYR CG19426 7.474 7.328 6.067 0.0996 -0.3270 0.1003 309TYR CD119427 7.559 7.218 6.072 0.1338 -0.2475 0.1469 309TYR HD119428 7.633 7.212 6.150 0.9842 1.9673 -0.4081 309TYR CE119429 7.554 7.116 5.975 0.1378 1.0957 0.5456 309TYR HE119430 7.620 7.031 5.980 -2.1809 -0.8068 1.0839 309TYR CZ19431 7.452 7.127 5.880 0.1595 -0.4351 -0.0391 309TYR OH19432 7.422 7.021 5.784 0.6596 -0.3423 -0.4425 309TYR HH19433 7.497 6.961 5.782 0.8338 -0.2479 1.4971 309TYR CD219434 7.380 7.342 5.962 -0.1300 0.0170 -0.4753 309TYR HD219435 7.318 7.430 5.951 0.6760 0.3507 -3.0915 309TYR CE219436 7.369 7.243 5.866 0.1759 0.5845 -0.4992 309TYR HE219437 7.308 7.250 5.777 0.7745 -0.0309 -0.9718 309TYR C19438 7.585 7.618 6.013 0.0193 0.1594 0.4087 309TYR O19439 7.608 7.577 5.897 0.1850 -0.3143 0.5773 310ALA N19440 7.509 7.730 6.029 -0.5989 -0.4871 -0.1305 310ALA HN19441 7.456 7.746 6.112 -0.8518 0.8966 -0.5278 310ALA CA19442 7.463 7.817 5.921 0.6340 0.0176 -0.7373 310ALA HA19443 7.405 7.776 5.840 -1.2174 -0.7502 0.9084 310ALA CB19444 7.371 7.921 5.995 0.4095 -0.0933 -0.3788 310ALA HB119445 7.319 7.990 5.924 -2.1218 0.1401 1.5795 310ALA HB219446 7.428 7.974 6.074 -0.4347 1.0280 -0.4919 310ALA HB319447 7.289 7.874 6.053 0.7343 0.4524 0.5428 310ALA C19448 7.574 7.897 5.860 0.1367 0.5948 -0.4240 310ALA O19449 7.581 7.922 5.740 -0.6058 -0.2286 -0.3234 311PHE N19450 7.677 7.932 5.935 -0.2304 -0.0457 -0.8243 311PHE HN19451 7.679 7.913 6.033 -0.4232 2.0727 -0.3769 311PHE CA19452 7.813 7.962 5.876 0.3927 -0.1604 0.0312 311PHE HA19453 7.793 8.050 5.817 -0.4812 0.1993 0.8354 311PHE CB19454 7.906 8.013 5.990 -0.3681 0.2951 -0.4019 311PHE HB119455 7.903 7.944 6.077 -0.4697 0.1872 -0.4888 311PHE HB219456 7.857 8.094 6.049 -1.6385 -1.7094 1.4320 311PHE CG19457 8.047 8.043 5.950 -1.3911 -0.2140 0.1175 311PHE CD119458 8.148 7.951 5.976 0.5547 0.2940 -0.6295 311PHE HD119459 8.115 7.872 6.042 -2.2843 2.1620 0.3735 311PHE CE119460 8.277 7.979 5.935 0.6149 -0.3444 -0.0682 311PHE HE119461 8.365 7.925 5.966 2.0769 3.1803 2.6256 311PHE CZ19462 8.301 8.099 5.864 -0.0635 0.1497 -0.8389 311PHE HZ19463 8.398 8.114 5.819 1.1202 1.4842 1.9400 311PHE CD219464 8.080 8.175 5.888 0.1615 0.8806 -0.6270 311PHE HD219465 8.001 8.247 5.880 0.3540 1.0266 -1.2834 311PHE CE219466 8.207 8.201 5.838 -0.1781 1.0121 -0.2007 311PHE HE219467 8.250 8.283 5.782 0.3227 0.6978 -0.2810 311PHE C19468 7.882 7.846 5.789 -0.2531 0.0117 0.2928 311PHE O19469 7.938 7.874 5.681 0.0044 -0.1809 -0.4948 312PHE N19470 7.875 7.714 5.835 0.2187 0.0655 0.3780 312PHE HN19471 7.819 7.695 5.916 0.7487 -0.9876 0.5084 312PHE CA19472 7.933 7.598 5.779 -0.1939 -0.5717 -0.2303 312PHE HA19473 8.035 7.625 5.756 -0.9891 0.7651 -2.5899 312PHE CB19474 7.942 7.488 5.883 0.3796 0.7393 -0.8308 312PHE HB119475 7.841 7.460 5.918 0.8982 0.4137 0.4688 312PHE HB219476 7.996 7.518 5.975 -0.5580 0.5378 -0.2120 312PHE CG19477 8.010 7.367 5.823 0.1322 0.0234 -0.2162 312PHE CD119478 7.964 7.238 5.835 0.7638 -0.1215 0.1531 312PHE HD119479 7.871 7.216 5.885 0.2876 1.2047 -0.1062 312PHE CE119480 8.017 7.133 5.760 -0.3867 0.1419 0.1923 312PHE HE119481 7.971 7.035 5.764 -0.1429 -0.0109 -0.5750 312PHE CZ19482 8.144 7.153 5.700 -0.6236 0.3562 -0.5643 312PHE HZ19483 8.190 7.072 5.644 -0.9092 0.0908 -0.4173 312PHE CD219484 8.137 7.383 5.757 0.1137 -0.3637 -0.3226 312PHE HD219485 8.185 7.480 5.752 -0.5341 0.0290 0.8084 312PHE CE219486 8.199 7.282 5.690 -0.2565 0.6904 -0.2350 312PHE HE219487 8.298 7.292 5.647 1.1980 -5.0246 0.9327 312PHE C19488 7.863 7.563 5.653 0.0463 0.0578 0.3299 312PHE O19489 7.927 7.538 5.550 0.2924 -0.3434 -0.0295 313ASP N19490 7.730 7.578 5.647 0.1717 -0.0857 0.2955 313ASP HN19491 7.678 7.572 5.732 0.7848 -1.1783 0.6098 313ASP CA19492 7.646 7.574 5.532 0.5532 1.0172 -0.5040 313ASP HA19493 7.662 7.480 5.480 -1.4121 0.5014 -0.2763 313ASP CB19494 7.495 7.561 5.579 -0.4909 -0.3181 -0.0075 313ASP HB119495 7.469 7.663 5.617 2.6221 -0.0233 1.6431 313ASP HB219496 7.485 7.478 5.653 -3.3030 -0.1461 -0.0824 313ASP CG19497 7.405 7.523 5.467 0.2555 0.9333 -0.7811 313ASP OD119498 7.293 7.571 5.467 -0.1661 0.1366 0.8251 313ASP OD219499 7.441 7.427 5.392 -0.2701 0.3886 0.0307 313ASP C19500 7.674 7.678 5.431 -0.0574 0.1943 -0.0125 313ASP O19501 7.684 7.661 5.308 0.3805 0.6396 -0.4601 313ASP NT19502 7.708 7.799 5.473 0.1950 -0.4966 0.2420 313ASP HNT19503 7.718 7.817 5.571 -1.7820 0.9001 0.2438 313ASP CAT19504 7.738 7.901 5.384 -0.2013 0.1389 0.5476 313ASP HT119505 7.806 7.874 5.299 1.9164 1.3647 1.7633 313ASP HT219506 7.790 7.985 5.434 -0.5628 0.7874 -0.1474 313ASP HT319507 7.646 7.947 5.343 -0.9586 -2.0862 -0.4534 355POPC N19508 6.807 4.523 9.825 0.5862 -0.0230 -0.5778 355POPC C1219509 6.893 4.444 9.924 0.0588 0.1516 0.6074 355POPC H12A19510 6.837 4.367 9.974 1.2392 -1.9853 -1.1684 355POPC H12B19511 6.923 4.516 9.999 -0.8348 0.3824 0.7493 355POPC C1319512 6.697 4.602 9.894 0.1971 -0.3838 -0.3569 355POPC H13A19513 6.749 4.655 9.972 0.2047 0.2469 -0.7864 355POPC H13B19514 6.653 4.662 9.816 -1.3741 -2.1568 -0.8982 355POPC H13C19515 6.630 4.528 9.936 0.6075 0.0361 1.0773 355POPC C1419516 6.895 4.619 9.750 -0.3383 0.5845 -0.0523 355POPC H14A19517 6.849 4.664 9.663 -1.6988 0.7315 0.7061 355POPC H14B19518 6.933 4.697 9.814 2.9892 -0.5485 -0.4602 355POPC H14C19519 6.986 4.571 9.716 1.6249 1.9831 2.8148 355POPC C1519520 6.751 4.425 9.718 0.0857 -0.2531 0.7633 355POPC H15A19521 6.714 4.472 9.628 -0.5713 -0.8183 0.7311 355POPC H15B19522 6.672 4.361 9.753 -1.0104 0.8057 0.2949 355POPC H15C19523 6.832 4.363 9.681 1.2304 1.9518 -0.6676 355POPC C1119524 7.032 4.391 9.859 0.2557 -0.0876 -0.1284 355POPC H11A19525 7.088 4.351 9.947 -0.3558 1.1645 0.8691 355POPC H11B19526 7.097 4.478 9.836 0.8514 -0.1483 1.2111 355POPC P19527 7.114 4.272 9.634 0.4995 0.0376 -0.2001 355POPC O1319528 7.102 4.135 9.583 -0.0125 -0.6751 0.1203 355POPC O1419529 7.250 4.328 9.661 0.3590 -0.5674 0.1441 355POPC O1219530 7.017 4.289 9.759 0.1463 -0.4306 0.8400 355POPC O1119531 7.050 4.359 9.527 0.0088 0.0846 -0.2281 355POPC C119532 6.977 4.316 9.411 0.4185 0.6158 0.4375 355POPC HA19533 6.877 4.362 9.400 0.4336 0.5028 -0.1949 355POPC HB19534 6.965 4.206 9.416 0.7516 0.6096 1.4817 355POPC C219535 7.052 4.349 9.279 0.3826 -0.3133 0.1257 355POPC HS19536 6.996 4.314 9.189 -1.1180 -0.8595 1.2196 355POPC O2119537 7.188 4.297 9.292 0.2898 -0.4902 0.0713 355POPC C2119538 7.202 4.177 9.246 0.0087 0.3061 -0.8281 355POPC O2219539 7.110 4.102 9.222 0.0009 -0.2274 -0.2193 355POPC C2219540 7.351 4.141 9.221 -0.2994 0.0538 0.4092 355POPC H2R19541 7.371 4.033 9.239 2.2719 0.4301 0.2847 355POPC H2S19542 7.425 4.206 9.271 -1.5291 1.7261 0.1275 355POPC C319543 7.060 4.503 9.272 -0.4960 -0.3409 0.0887 355POPC HX19544 7.137 4.540 9.343 1.2706 -0.4151 -1.6993 355POPC HY19545 6.962 4.539 9.310 -0.9130 -3.5962 2.4882 355POPC O3119546 7.095 4.544 9.137 -0.6114 0.1186 0.4711 355POPC C3119547 6.997 4.604 9.079 0.3658 -0.2729 -0.2694 355POPC O3219548 6.884 4.628 9.126 -0.5504 0.3224 -0.0230 355POPC C3219549 7.042 4.646 8.945 -0.4852 -0.0826 1.1658 355POPC H2X19550 7.061 4.559 8.878 -3.2907 1.5867 -2.0984 355POPC H2Y19551 7.136 4.705 8.946 -1.2991 1.2516 2.2328 355POPC C2319552 7.391 4.155 9.069 0.3790 -0.0948 0.7190 355POPC H3R19553 7.328 4.095 9.000 -1.5690 -0.0834 2.3934 355POPC H3S19554 7.497 4.123 9.055 -0.5568 -2.4260 -2.0521 355POPC C2419555 7.388 4.302 9.027 -0.2471 -0.2915 0.2425 355POPC H4R19556 7.421 4.360 9.116 0.1533 -1.2952 0.7570 355POPC H4S19557 7.294 4.346 8.988 0.9389 0.4441 -1.9680 355POPC C2519558 7.494 4.319 8.916 0.4588 -0.3417 0.6440 355POPC H5R19559 7.490 4.236 8.842 -1.7453 1.6041 -1.6168 355POPC H5S19560 7.595 4.311 8.962 0.3597 -1.5476 0.6773 355POPC C2619561 7.479 4.453 8.830 -0.2736 -0.0404 0.3624 355POPC H6R19562 7.377 4.445 8.788 0.2597 0.5443 -1.1323 355POPC H6S19563 7.543 4.445 8.739 2.0819 0.1400 1.9112 355POPC C2719564 7.484 4.571 8.931 -0.2541 -0.3815 -0.1920 355POPC H7R19565 7.580 4.565 8.987 0.3046 3.2832 -0.4535 355POPC H7S19566 7.399 4.569 9.003 -0.5587 -1.3808 -0.5723 355POPC C2819567 7.480 4.715 8.877 -0.4514 0.1000 -0.7163 355POPC H8R19568 7.467 4.785 8.961 -0.0356 -1.2227 0.4941 355POPC H8S19569 7.389 4.739 8.818 1.1219 1.5559 -2.7169 355POPC C2919570 7.604 4.753 8.805 0.1598 0.3670 -0.5152 355POPC H9119571 7.693 4.777 8.866 -0.4855 -0.0219 0.6203 355POPC C21019572 7.615 4.774 8.672 0.5541 0.4158 0.1035 355POPC H10119573 7.707 4.809 8.623 1.1581 -0.6907 0.3901 355POPC C21119574 7.494 4.759 8.581 0.3786 0.2522 0.8430 355POPC H11R19575 7.426 4.844 8.606 -0.1491 -0.5537 2.2902 355POPC H11S19576 7.445 4.665 8.616 2.8086 -1.6592 -0.5961 355POPC C21219577 7.526 4.728 8.433 -0.6985 0.3411 -1.0664 355POPC H12R19578 7.585 4.635 8.421 -0.5453 0.1101 1.1329 355POPC H12S19579 7.583 4.815 8.394 0.4381 0.3947 0.6148 355POPC C21319580 7.406 4.684 8.357 0.2423 -0.2290 -0.2824 355POPC H13R19581 7.322 4.749 8.389 0.6448 1.2347 -2.0119 355POPC H13S19582 7.378 4.577 8.367 1.9794 -0.9704 -2.5526 355POPC C21419583 7.414 4.720 8.205 -0.7603 -0.5050 0.5225 355POPC H14R19584 7.498 4.666 8.156 -0.7166 1.5297 -1.8665 355POPC H14S19585 7.438 4.828 8.196 -0.1194 -0.6964 -0.2849 355POPC C21519586 7.287 4.697 8.128 0.6271 0.5069 -0.2980 355POPC H15R19587 7.202 4.754 8.171 0.7331 0.2621 0.2421 355POPC H15S19588 7.265 4.588 8.125 1.3168 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373POPC H13S21994 3.500 2.954 8.205 0.5593 0.4363 1.3540 373POPC C21421995 3.543 3.075 8.030 -0.7642 -0.6480 0.0754 373POPC H14R21996 3.491 2.995 7.972 -1.5046 0.4529 -0.8059 373POPC H14S21997 3.653 3.061 8.031 -0.6289 0.3444 -0.5947 373POPC C21521998 3.520 3.219 7.985 0.3123 -0.4895 -0.6148 373POPC H15R21999 3.595 3.284 8.036 0.5827 -1.1862 -0.1142 373POPC H15S22000 3.424 3.265 8.017 0.5156 -1.5675 1.6976 373POPC C21622001 3.522 3.234 7.837 -0.3064 -0.0357 0.3915 373POPC H16R22002 3.444 3.173 7.787 0.9326 0.8765 -2.9030 373POPC H16S22003 3.619 3.197 7.798 0.1530 1.4191 0.1069 373POPC C21722004 3.503 3.378 7.782 0.2552 -0.1886 0.8868 373POPC H17R22005 3.510 3.379 7.671 -0.9926 -0.3031 0.7884 373POPC H17S22006 3.591 3.424 7.831 -1.1434 0.5838 2.7794 373POPC C21822007 3.373 3.460 7.816 -0.5857 -0.5335 -0.0077 373POPC H18R22008 3.316 3.496 7.728 0.1939 1.2020 0.1456 373POPC H18S22009 3.413 3.553 7.863 -0.6779 -0.7019 0.4071 373POPC H18T22010 3.313 3.421 7.901 -1.0981 0.3706 0.0633 373POPC 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430POPC H15S29638 3.008 2.036 7.988 -0.0143 0.7246 0.8313 430POPC C21629639 2.887 2.185 7.902 -0.4747 -0.0977 -0.0535 430POPC H16R29640 2.803 2.134 7.848 0.4160 1.3334 -3.0201 430POPC H16S29641 2.901 2.280 7.847 0.8747 -0.0072 0.4306 430POPC C21729642 2.840 2.220 8.047 -0.1400 0.1494 0.4676 430POPC H17R29643 2.927 2.273 8.091 1.0086 -2.2587 1.2664 430POPC H17S29644 2.823 2.119 8.089 -0.0441 0.9934 2.6715 430POPC C21829645 2.706 2.303 8.046 0.0768 0.0085 -0.0914 430POPC H18R29646 2.635 2.269 7.968 -2.3314 -1.4544 2.5411 430POPC H18S29647 2.731 2.408 8.022 3.1558 -0.1813 1.7193 430POPC H18T29648 2.650 2.306 8.142 0.8345 0.7651 0.3473 430POPC C3329649 3.225 0.722 8.903 0.0175 -0.5971 0.2301 430POPC H3X29650 3.202 0.732 9.012 1.7225 0.0268 0.5701 430POPC H3Y29651 3.237 0.616 8.873 1.3150 -0.1037 -1.1273 430POPC C3429652 3.103 0.789 8.839 0.3144 -0.2438 0.1132 430POPC H4X29653 3.087 0.892 8.876 2.6384 0.5600 -0.9057 430POPC H4Y29654 3.010 0.730 8.848 0.2285 -0.7292 -2.9496 430POPC C3529655 3.131 0.791 8.686 0.2191 0.1629 0.5253 430POPC H5X29656 3.166 0.691 8.652 1.5849 0.2855 1.5200 430POPC H5Y29657 3.216 0.855 8.656 -0.0853 1.9310 3.1228 430POPC C3629658 3.003 0.821 8.611 0.4568 -0.0978 0.5872 430POPC H6X29659 2.929 0.739 8.626 2.1137 -1.6487 0.6365 430POPC H6Y29660 3.032 0.816 8.504 -1.2107 1.9704 -0.0300 430POPC C3729661 2.940 0.957 8.641 -0.5127 -0.3069 -0.6703 430POPC H7X29662 3.016 1.038 8.635 -2.4720 2.0928 2.8390 430POPC H7Y29663 2.908 0.961 8.747 0.6877 2.2608 -0.3268 430POPC C3829664 2.820 0.978 8.551 -0.0817 -0.1594 0.5062 430POPC H8X29665 2.729 0.993 8.614 -0.4402 0.0466 -0.0473 430POPC H8Y29666 2.800 0.884 8.493 -0.1633 -0.3054 0.7711 430POPC C3929667 2.837 1.094 8.453 -0.0848 -0.3342 1.0054 430POPC H9X29668 2.831 1.187 8.514 -1.2559 1.2151 -1.3202 430POPC H9Y29669 2.751 1.096 8.383 1.1209 1.4129 -0.5229 430POPC C31029670 2.964 1.086 8.370 0.5614 -0.5768 1.5386 430POPC H10X29671 2.961 0.991 8.312 -0.9552 0.6993 -0.5925 430POPC H10Y29672 3.048 1.093 8.443 1.8766 0.0183 0.0370 430POPC C31129673 2.978 1.210 8.275 0.0862 -0.1122 -0.3888 430POPC H11X29674 2.952 1.300 8.334 2.6046 -0.5620 1.5583 430POPC H11Y29675 2.905 1.195 8.193 -1.6898 -0.6898 1.2278 430POPC C31229676 3.122 1.235 8.225 0.0179 -0.3019 0.2180 430POPC H12X29677 3.181 1.257 8.317 -0.0515 -1.7554 0.6289 430POPC H12Y29678 3.121 1.322 8.156 -0.7792 1.3272 2.1852 430POPC C31329679 3.192 1.123 8.144 0.0859 0.4583 0.1123 430POPC H13X29680 3.151 1.031 8.191 -0.9268 2.4547 3.5033 430POPC H13Y29681 3.301 1.143 8.154 -0.3708 2.9973 0.6959 430POPC C31429682 3.146 1.140 7.998 -0.6520 -0.0584 -0.8020 430POPC H14X29683 3.183 1.238 7.961 0.2053 -0.2500 -0.4693 430POPC H14Y29684 3.035 1.144 7.994 -0.7569 -1.2408 0.4250 430POPC C31529685 3.209 1.032 7.908 -0.3011 0.2002 -0.2562 430POPC H15X29686 3.144 0.946 7.933 0.7117 -0.7278 -0.7569 430POPC H15Y29687 3.315 1.025 7.940 -0.2448 1.4484 -0.1061 430POPC C31629688 3.196 1.068 7.762 -0.1325 -0.4614 -0.1956 430POPC H16X29689 3.228 1.174 7.758 1.6775 -1.0040 -1.0356 430POPC H16Y29690 3.096 1.058 7.715 -0.0768 0.3440 -0.5006 430POPC H16Z29691 3.261 1.006 7.696 -2.7497 -1.9718 -1.5372 431POPC N29692 5.526 11.073 9.515 -0.5283 -0.7813 0.1754 431POPC C1229693 5.546 11.198 9.594 -0.3583 -0.3891 0.3544 431POPC H12A29694 5.580 11.185 9.696 -2.3532 0.2173 1.1504 431POPC H12B29695 5.449 11.246 9.602 -0.6634 -0.8963 -0.2248 431POPC C1329696 5.424 11.093 9.412 0.0696 -0.6132 -0.2271 431POPC H13A29697 5.448 11.173 9.344 0.7695 -0.1823 0.5170 431POPC H13B29698 5.394 11.002 9.361 0.3753 -0.8781 0.0634 431POPC H13C29699 5.332 11.119 9.462 0.6958 -2.4424 2.0220 431POPC C1429700 5.654 11.023 9.463 -0.6750 0.4412 0.1249 431POPC H14A29701 5.734 11.025 9.536 -0.6827 0.7536 0.1248 431POPC H14B29702 5.648 10.924 9.420 2.1745 1.6021 -3.4168 431POPC H14C29703 5.694 11.091 9.390 0.2930 0.7975 0.9613 431POPC C1529704 5.480 10.956 9.602 0.1048 0.3293 0.0084 431POPC H15A29705 5.463 10.868 9.542 0.1619 0.4214 -0.1431 431POPC H15B29706 5.388 10.968 9.656 0.4111 -0.7880 0.8122 431POPC H15C29707 5.557 10.931 9.673 0.6038 0.9478 -0.3024 431POPC C1129708 5.640 11.299 9.529 -0.0022 0.4499 -0.5619 431POPC H11A29709 5.745 11.267 9.546 -0.1653 -0.0482 -0.4853 431POPC H11B29710 5.636 11.392 9.588 -2.1245 0.4359 -0.6061 431POPC P29711 5.733 11.331 9.284 -0.1727 -0.3077 0.3595 431POPC O1329712 5.804 11.198 9.279 -0.1687 -0.2432 -0.4473 431POPC O1429713 5.823 11.444 9.323 -0.1063 0.6290 0.0994 431POPC O1229714 5.609 11.328 9.388 0.2340 0.0990 -0.7159 431POPC O1129715 5.673 11.357 9.143 -0.2694 0.1767 -0.3096 431POPC C129716 5.553 11.288 9.110 -0.2196 0.1014 -0.6407 431POPC HA29717 5.476 11.281 9.189 -0.5505 2.0510 -0.7310 431POPC HB29718 5.588 11.185 9.087 1.0528 0.4547 -0.3635 431POPC C229719 5.492 11.368 8.991 -0.2596 0.5058 0.8810 431POPC HS29720 5.388 11.332 8.979 0.5726 -1.6553 -0.5532 431POPC O2129721 5.558 11.341 8.859 -0.4660 0.0164 0.1707 431POPC C2129722 5.530 11.222 8.825 -0.2146 -0.9699 0.4728 431POPC O2229723 5.481 11.134 8.888 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0.3465 -0.1931 431POPC C21129758 5.503 11.269 7.817 -0.3097 0.9051 -0.7474 431POPC H11R29759 5.503 11.159 7.796 0.6371 1.2519 -2.8025 431POPC H11S29760 5.470 11.316 7.722 -0.8523 0.7821 -0.6238 431POPC C21229761 5.386 11.283 7.911 0.2523 -0.6069 0.2111 431POPC H12R29762 5.349 11.387 7.906 -1.0608 -1.0454 0.4297 431POPC H12S29763 5.421 11.269 8.016 2.3550 -0.6377 -0.4405 431POPC C21329764 5.264 11.195 7.888 -0.0084 -0.4725 0.0880 431POPC H13R29765 5.186 11.213 7.966 0.5951 -0.9606 0.8173 431POPC H13S29766 5.302 11.090 7.890 0.9118 -0.2088 -1.6958 431POPC C21429767 5.197 11.227 7.749 0.0404 -0.5436 -0.1635 431POPC H14R29768 5.271 11.212 7.667 -0.3064 2.1114 -1.0807 431POPC H14S29769 5.162 11.332 7.748 2.0261 0.1620 -0.6890 431POPC C21529770 5.080 11.134 7.711 -0.1428 -0.0497 -0.3466 431POPC H15R29771 5.114 11.028 7.707 -0.4859 -0.1585 -0.4046 431POPC H15S29772 5.050 11.167 7.610 -1.2789 3.1826 0.8939 431POPC C21629773 4.950 11.154 7.796 -0.3702 -0.3671 0.2473 431POPC H16R29774 4.930 11.262 7.805 0.4545 -0.0944 -0.8998 431POPC H16S29775 4.966 11.126 7.902 -1.7780 0.5069 0.7071 431POPC C21729776 4.825 11.072 7.750 -0.1055 -0.4192 -0.1043 431POPC H17R29777 4.744 11.083 7.825 0.0016 -0.1090 -0.0348 431POPC H17S29778 4.852 10.966 7.767 1.0962 0.4008 4.3294 431POPC C21829779 4.766 11.115 7.614 0.0624 -0.1908 0.2853 431POPC H18R29780 4.832 11.079 7.532 -2.4040 0.9673 -2.3706 431POPC H18S29781 4.746 11.222 7.594 2.9080 -0.0259 -2.3441 431POPC H18T29782 4.671 11.062 7.592 1.9542 -2.7444 -2.4553 431POPC C3329783 5.198 11.647 8.637 -0.2423 -0.2873 -0.6992 431POPC H3X29784 5.196 11.719 8.551 -1.6177 -0.8559 -1.1694 431POPC H3Y29785 5.112 11.662 8.704 1.5334 -2.9024 2.4618 431POPC C3429786 5.183 11.510 8.563 0.2533 -0.1373 0.5568 431POPC H4X29787 5.092 11.515 8.499 -1.0993 1.6998 2.4893 431POPC H4Y29788 5.169 11.436 8.645 1.2147 0.3466 1.1726 431POPC C3529789 5.299 11.468 8.474 -0.3488 -0.3154 -0.0681 431POPC H5X29790 5.265 11.368 8.439 0.0388 0.0353 -1.4764 431POPC H5Y29791 5.389 11.464 8.540 -0.7687 0.7891 0.5999 431POPC C3629792 5.313 11.569 8.366 -0.3658 -0.6176 0.1706 431POPC H6X29793 5.340 11.665 8.416 0.1181 -1.3079 1.2895 431POPC H6Y29794 5.211 11.576 8.323 -0.0726 -0.6507 -0.5363 431POPC C3729795 5.418 11.533 8.266 0.1904 0.0939 -0.2596 431POPC H7X29796 5.372 11.468 8.189 0.9129 1.4864 -1.9298 431POPC H7Y29797 5.508 11.482 8.307 -0.3840 1.1916 2.6069 431POPC C3829798 5.475 11.654 8.182 -0.2997 1.2561 0.2981 431POPC H8X29799 5.538 11.718 8.247 1.9248 -0.6132 0.1346 431POPC H8Y29800 5.397 11.728 8.155 -0.3906 1.2566 0.5614 431POPC C3929801 5.532 11.610 8.037 -0.1057 -0.7199 -0.5439 431POPC H9X29802 5.452 11.587 7.962 1.8547 -3.3015 -2.0214 431POPC H9Y29803 5.584 11.514 8.056 -0.0765 -0.4560 0.8244 431POPC C31029804 5.635 11.718 7.997 -0.1758 0.7829 -0.4750 431POPC H10X29805 5.717 11.722 8.071 0.2280 -0.1080 -0.8648 431POPC H10Y29806 5.593 11.821 8.005 1.0663 1.1586 2.1821 431POPC C31129807 5.694 11.702 7.855 0.6216 -0.2540 -0.2220 431POPC H11X29808 5.609 11.689 7.784 0.9922 1.5165 -1.0582 431POPC H11Y29809 5.752 11.608 7.860 0.7278 -0.1678 0.2185 431POPC C31229810 5.770 11.823 7.817 0.5274 -0.5128 -0.3678 431POPC H12X29811 5.855 11.828 7.889 0.7699 2.4823 -0.7414 431POPC H12Y29812 5.723 11.922 7.833 1.5729 -0.1318 0.4690 431POPC C31329813 5.833 11.820 7.680 -0.0503 -0.3310 0.3743 431POPC H13X29814 5.897 11.730 7.667 0.0410 -0.2697 0.4082 431POPC H13Y29815 5.894 11.912 7.675 0.0554 -0.3243 1.4438 431POPC C31429816 5.723 11.819 7.566 0.5057 -0.0366 0.1562 431POPC H14X29817 5.634 11.868 7.613 -1.7078 -4.1785 0.7539 431POPC H14Y29818 5.674 11.722 7.541 -0.5479 0.3093 0.7892 431POPC C31529819 5.769 11.898 7.442 -0.2069 0.4268 0.5855 431POPC H15X29820 5.779 11.821 7.362 1.9694 0.0682 1.1171 431POPC H15Y29821 5.874 11.935 7.454 -0.4459 0.7012 1.9916 431POPC C31629822 5.684 12.016 7.392 0.2076 0.6431 0.2858 431POPC H16X29823 5.723 12.050 7.293 -1.2178 -1.2163 -1.0121 431POPC H16Y29824 5.680 12.088 7.476 0.8005 0.1864 0.7104 431POPC H16Z29825 5.584 11.969 7.385 1.1252 -1.3743 -0.2741 432POPC N29826 0.370 10.247 9.702 -0.1728 0.1600 0.4168 432POPC C1229827 0.266 10.360 9.665 1.4152 0.0312 -0.9003 432POPC H12A29828 0.278 10.452 9.721 2.0795 -0.4800 -0.1753 432POPC H12B29829 0.168 10.328 9.695 2.3451 -2.6985 -0.5301 432POPC C1329830 0.333 10.119 9.630 0.0040 0.2827 0.1394 432POPC H13A29831 0.399 10.035 9.646 -2.8837 -2.4151 -1.1426 432POPC H13B29832 0.232 10.088 9.649 -0.5708 0.1467 -2.6833 432POPC H13C29833 0.339 10.128 9.522 2.2452 -0.1589 0.1660 432POPC C1429834 0.505 10.297 9.652 -0.3332 0.3617 -0.0309 432POPC H14A29835 0.586 10.233 9.682 -0.8446 0.8165 2.6368 432POPC H14B29836 0.512 10.309 9.545 -1.3236 3.5524 0.1575 432POPC H14C29837 0.528 10.393 9.697 -2.1737 1.9360 -2.1883 432POPC C1529838 0.370 10.225 9.840 -0.4831 0.2396 0.4841 432POPC H15A29839 0.374 10.314 9.901 -0.0925 2.2448 -2.2684 432POPC H15B29840 0.457 10.163 9.861 -0.8399 -0.1201 0.9149 432POPC H15C29841 0.282 10.170 9.869 -0.6416 0.6670 0.8083 432POPC C1129842 0.245 10.385 9.518 0.4991 0.3167 0.2296 432POPC H11A29843 0.208 10.289 9.476 0.8026 0.8372 -1.2749 432POPC H11B29844 0.340 10.402 9.463 -0.6588 1.3139 -1.5492 432POPC P29845 0.211 10.628 9.516 -0.0133 -0.2986 0.2640 432POPC O1329846 0.294 10.632 9.640 -0.3193 0.4332 -0.3119 432POPC O1429847 0.102 10.729 9.512 0.4552 -0.4666 0.6803 432POPC O1229848 0.147 10.484 9.497 -0.5622 0.0724 -0.7313 432POPC O1129849 0.294 10.648 9.383 -0.0392 -0.2015 0.1024 432POPC C129850 0.291 10.759 9.295 -0.4304 -0.2516 0.8122 432POPC HA29851 0.191 10.808 9.295 -0.0222 0.6585 -0.8167 432POPC HB29852 0.316 10.723 9.193 0.7886 -0.3250 1.1214 432POPC C229853 0.385 10.871 9.340 -0.2592 0.4245 -0.6351 432POPC HS29854 0.351 10.892 9.444 0.0786 -1.9740 0.0311 432POPC O2129855 0.357 10.982 9.248 -0.3253 -0.0588 -0.0858 432POPC C2129856 0.388 11.098 9.308 0.3788 -0.1231 -0.3446 432POPC O2229857 0.406 11.116 9.425 -0.2563 0.0252 -0.2656 432POPC C2229858 0.363 11.211 9.204 0.5517 0.0104 -0.6338 432POPC H2R29859 0.258 11.247 9.213 0.6623 0.4483 -1.0338 432POPC H2S29860 0.361 11.165 9.103 0.5380 -0.0831 -0.5911 432POPC C329861 0.536 10.834 9.339 0.4530 0.6204 -0.6114 432POPC HX29862 0.558 10.790 9.240 2.3213 -0.8459 0.3825 432POPC HY29863 0.551 10.756 9.416 0.1719 -0.4888 -1.6608 432POPC O3129864 0.623 10.947 9.361 -0.2559 0.4597 0.5072 432POPC C3129865 0.739 10.934 9.432 -0.7452 0.0699 0.4035 432POPC O3229866 0.778 10.835 9.493 0.2352 -0.2503 -0.0528 432POPC C3229867 0.814 11.063 9.447 0.0712 0.2025 0.1581 432POPC H2X29868 0.914 11.033 9.486 0.8015 1.4962 -0.6861 432POPC H2Y29869 0.766 11.119 9.529 0.4198 0.0670 0.4581 432POPC C2329870 0.467 11.328 9.207 0.4872 -0.1662 0.3016 432POPC H3R29871 0.565 11.275 9.208 1.0769 0.7894 -1.8832 432POPC H3S29872 0.459 11.398 9.293 2.9280 1.3437 -0.6047 432POPC C2429873 0.473 11.410 9.078 0.0061 -0.0856 0.2509 432POPC H4R29874 0.489 11.339 8.995 -2.5418 -0.9524 0.3995 432POPC H4S29875 0.564 11.473 9.077 -1.2746 1.8900 1.3492 432POPC C2529876 0.343 11.478 9.056 0.0881 0.4986 -0.2225 432POPC H5R29877 0.328 11.546 9.143 1.4007 1.8972 -1.0280 432POPC H5S29878 0.254 11.413 9.045 1.2327 -1.1767 0.1282 432POPC C2629879 0.359 11.567 8.936 -0.2905 0.7781 0.2665 432POPC H6R29880 0.453 11.626 8.949 1.1631 -1.6907 1.8543 432POPC H6S29881 0.275 11.638 8.921 -1.4261 -0.1316 1.9839 432POPC C2729882 0.353 11.496 8.800 0.1967 0.5376 0.3378 432POPC H7R29883 0.449 11.442 8.785 0.3406 0.9144 -0.0890 432POPC H7S29884 0.352 11.575 8.723 -1.3271 0.1202 -0.1147 432POPC C2829885 0.227 11.406 8.780 1.2414 -0.2777 1.2010 432POPC H8R29886 0.137 11.460 8.815 0.2154 1.0815 -2.9266 432POPC H8S29887 0.237 11.329 8.860 1.1751 0.8886 2.3582 432POPC C2929888 0.215 11.351 8.641 0.5012 0.5878 -0.2548 432POPC H9129889 0.294 11.281 8.610 -0.5152 -1.1877 0.9868 432POPC C21029890 0.108 11.371 8.561 0.0384 -0.0419 0.7943 432POPC H10129891 0.100 11.324 8.462 1.8448 0.8177 0.2017 432POPC C21129892 12.116 11.456 8.603 -0.3360 0.3875 -0.3138 432POPC H11R29893 12.098 11.521 8.514 1.1092 -1.9141 -2.4411 432POPC H11S29894 0.008 11.513 8.697 0.6012 0.6453 -0.6227 432POPC C21229895 11.989 11.370 8.632 -0.3424 0.2744 -0.1877 432POPC H12R29896 11.959 11.314 8.541 0.4775 -0.2722 -0.1349 432POPC H12S29897 11.916 11.453 8.645 -0.5007 -0.0150 0.8365 432POPC C21329898 12.004 11.271 8.749 -0.5328 -0.1032 -0.2278 432POPC H13R29899 12.071 11.315 8.826 -2.4007 -0.5313 1.7464 432POPC H13S29900 12.057 11.178 8.722 2.2228 0.8097 1.6332 432POPC C21429901 11.864 11.240 8.810 0.2237 0.3432 0.0975 432POPC H14R29902 11.797 11.223 8.723 -1.2649 2.4062 0.7739 432POPC H14S29903 11.831 11.334 8.858 -0.3658 -0.7389 1.9275 432POPC C21529904 11.860 11.136 8.927 -0.3152 0.0478 0.1621 432POPC H15R29905 11.852 11.034 8.884 0.0989 0.2526 -0.4165 432POPC H15S29906 11.769 11.160 8.987 -0.2041 4.6785 -1.0944 432POPC C21629907 11.965 11.135 9.027 0.6194 -0.0934 0.1513 432POPC H16R29908 11.975 11.234 9.077 0.7556 -0.6961 1.3450 432POPC H16S29909 12.067 11.118 8.987 -0.0308 -2.0313 -0.7920 432POPC C21729910 11.954 11.021 9.128 0.2992 -0.5377 0.6294 432POPC H17R29911 11.952 10.924 9.073 1.6304 -0.6367 0.7217 432POPC H17S29912 11.855 11.038 9.175 1.9254 1.7948 3.5095 432POPC C21829913 12.063 11.023 9.230 -1.1511 0.3584 -0.2233 432POPC H18R29914 12.060 10.933 9.294 0.5454 0.0704 -0.4876 432POPC H18S29915 12.055 11.115 9.293 0.4990 0.2806 0.1652 432POPC H18T29916 0.038 11.028 9.178 0.3605 -2.4250 2.0923 432POPC C3329917 0.826 11.159 9.318 -0.0425 0.4248 -0.3651 432POPC H3X29918 0.722 11.174 9.283 0.6106 0.4807 -2.3952 432POPC H3Y29919 0.874 11.118 9.227 -0.4745 -0.2298 -0.3027 432POPC C3429920 0.883 11.294 9.355 -0.1718 0.5671 0.8372 432POPC H4X29921 0.979 11.279 9.408 -0.1203 -1.0322 0.3326 432POPC H4Y29922 0.813 11.342 9.427 -2.3604 -1.7418 0.3723 432POPC C3529923 0.912 11.385 9.231 0.0773 -0.4770 0.3673 432POPC H5X29924 0.971 11.472 9.267 -0.8024 -0.2452 1.2792 432POPC H5Y29925 0.811 11.422 9.203 -0.0582 0.7236 2.2255 432POPC C3629926 0.994 11.324 9.111 -0.0712 0.2096 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1.2291 0.0225 0.6462 433POPC H11B29978 11.818 3.516 9.491 -1.0161 -1.2079 1.8679 433POPC P29979 11.682 3.201 9.415 0.3886 0.1650 -0.0987 433POPC O1329980 11.565 3.147 9.479 0.0903 0.3819 -0.0145 433POPC O1429981 11.805 3.123 9.434 -0.5351 -0.1557 -0.1326 433POPC O1229982 11.702 3.349 9.456 0.0637 -0.5552 -0.4929 433POPC O1129983 11.661 3.214 9.262 -0.1790 0.0098 -0.1704 433POPC C129984 11.538 3.274 9.218 -0.1750 -0.2719 0.4310 433POPC HA29985 11.553 3.383 9.233 0.2710 -0.2223 -0.2973 433POPC HB29986 11.453 3.239 9.281 -0.0129 -0.2488 0.6653 433POPC C229987 11.502 3.241 9.074 -0.1978 -0.2746 -0.7232 433POPC HS29988 11.484 3.132 9.079 3.3453 -0.9274 1.5900 433POPC O2129989 11.606 3.285 8.981 -0.4199 0.5772 0.5466 433POPC C2129990 11.689 3.189 8.953 -0.3458 0.0154 0.1368 433POPC O2229991 11.661 3.071 8.964 -0.4878 0.0760 -0.3654 433POPC C2229992 11.804 3.261 8.875 -0.3282 0.5744 0.4383 433POPC H2R29993 11.848 3.345 8.933 0.8745 -1.5781 2.8556 433POPC H2S29994 11.767 3.304 8.780 -1.2683 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2.347 11.909 8.334 0.8491 0.3112 -2.1472 434POPC C21330166 2.276 11.763 8.186 0.5259 0.1236 0.0224 434POPC H13R30167 2.173 11.752 8.226 0.2908 3.8479 0.7989 434POPC H13S30168 2.308 11.670 8.134 -1.3771 0.3883 -1.7778 434POPC C21430169 2.275 11.879 8.086 0.1494 -0.7194 -0.1998 434POPC H14R30170 2.373 11.896 8.037 1.2252 0.1625 2.1004 434POPC H14S30171 2.248 11.979 8.128 -0.0970 -0.3176 -1.2849 434POPC C21530172 2.171 11.850 7.972 0.2021 0.9794 -0.1465 434POPC H15R30173 2.079 11.834 8.033 0.4998 -1.0197 -0.1535 434POPC H15S30174 2.196 11.756 7.919 -0.1204 1.0639 -0.4563 434POPC C21630175 2.155 11.966 7.876 0.1662 0.2080 -0.6038 434POPC H16R30176 2.250 11.972 7.818 1.7035 1.7473 1.8518 434POPC H16S30177 2.150 12.059 7.935 0.0114 -0.2548 0.1296 434POPC C21730178 2.033 11.960 7.783 0.1201 -0.6489 -0.0482 434POPC H17R30179 2.045 12.056 7.728 0.8171 1.1989 3.0442 434POPC H17S30180 1.947 11.966 7.854 -0.4723 -2.8225 -0.5108 434POPC C21830181 2.036 11.828 7.704 0.5170 0.4520 -0.6774 434POPC 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434POPC H13X30216 2.580 10.160 8.265 0.2070 -0.6459 -1.2472 434POPC H13Y30217 2.424 10.245 8.215 -2.0605 -0.6349 0.3867 434POPC C31430218 2.483 10.078 8.097 0.1139 0.3659 0.0573 434POPC H14X30219 2.401 10.096 8.024 0.1138 -1.2572 -0.3822 434POPC H14Y30220 2.496 9.969 8.114 -1.2784 0.3608 1.3993 434POPC C31530221 2.591 10.132 8.010 -0.1109 -0.6024 0.0889 434POPC H15X30222 2.688 10.121 8.062 0.3634 -0.5700 -0.7732 434POPC H15Y30223 2.571 10.235 7.973 -1.5285 -1.8552 -2.9848 434POPC C31630224 2.601 10.041 7.881 0.2159 -0.8125 -0.1404 434POPC H16X30225 2.503 10.025 7.832 0.9998 0.0506 -2.0707 434POPC H16Y30226 2.648 9.946 7.916 -0.4877 -0.4413 1.9725 434POPC H16Z30227 2.667 10.089 7.806 1.2238 -0.8589 0.6869 435POPC N30228 7.604 7.746 9.814 0.3838 0.3213 -0.2213 435POPC C1230229 7.718 7.793 9.726 -0.4554 0.0009 0.4217 435POPC H12A30230 7.806 7.743 9.764 -1.0807 -1.1537 0.3980 435POPC H12B30231 7.727 7.901 9.733 -0.5463 0.0619 -0.3103 435POPC C1330232 7.480 7.811 9.767 0.2660 -0.0768 0.1643 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436POPC H8R30422 10.145 2.469 8.331 2.2736 -1.2234 -1.3050 436POPC H8S30423 10.183 2.543 8.167 -0.6086 -0.3256 0.1008 436POPC C2930424 10.134 2.695 8.317 -0.1536 0.4131 0.7095 436POPC H9130425 10.153 2.714 8.424 -0.1211 -0.4376 0.8635 436POPC C21030426 10.097 2.795 8.231 0.6821 0.2994 -0.9759 436POPC H10130427 10.063 2.886 8.283 -2.6105 -1.5572 0.4152 436POPC C21130428 10.093 2.787 8.083 -0.5698 -0.2764 -0.1664 436POPC H11R30429 10.055 2.697 8.030 2.1495 -1.3697 -0.4479 436POPC H11S30430 10.196 2.806 8.045 -0.2017 -0.2986 0.7810 436POPC C21230431 9.991 2.895 8.045 0.7215 -0.7100 0.2991 436POPC H12R30432 10.032 2.990 8.086 2.3460 0.5834 -3.8661 436POPC H12S30433 9.891 2.873 8.086 0.3112 0.7687 0.1483 436POPC C21330434 9.970 2.919 7.899 -0.4496 0.2873 0.5749 436POPC H13R30435 9.876 2.971 7.868 -1.2812 -0.8684 1.0627 436POPC H13S30436 9.969 2.817 7.854 0.6868 -0.7351 2.7435 436POPC C21430437 10.087 3.004 7.838 -0.0861 0.9827 0.0761 436POPC H14R30438 10.179 2.950 7.868 -0.0326 1.7253 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447POPC C3431930 0.672 8.970 8.807 0.4904 0.2267 0.0949 447POPC H4X31931 0.705 9.062 8.755 -0.6876 1.1639 0.9278 447POPC H4Y31932 0.563 8.986 8.825 0.3175 0.2442 -0.9408 447POPC C3531933 0.686 8.853 8.708 0.3837 0.1401 0.4971 447POPC H5X31934 0.592 8.831 8.654 -0.1008 1.0887 0.9359 447POPC H5Y31935 0.707 8.771 8.780 -1.8403 0.7291 1.9005 447POPC C3631936 0.803 8.861 8.604 0.2287 -0.4443 0.3072 447POPC H6X31937 0.899 8.891 8.651 0.4292 0.4544 -0.6271 447POPC H6Y31938 0.774 8.932 8.524 0.8314 -1.5217 -0.8987 447POPC C3731939 0.814 8.723 8.533 -0.4160 1.3193 -0.7697 447POPC H7X31940 0.713 8.688 8.503 -0.6854 1.1716 0.2710 447POPC H7Y31941 0.861 8.651 8.604 1.6596 3.3299 0.0055 447POPC C3831942 0.908 8.730 8.413 -0.1537 0.7034 -0.1617 447POPC H8X31943 0.910 8.623 8.382 -1.0786 0.3362 0.9619 447POPC H8Y31944 1.013 8.764 8.428 0.0350 1.8039 -3.3724 447POPC C3931945 0.857 8.805 8.293 -0.0373 -0.0976 -0.6290 447POPC H9X31946 0.867 8.914 8.311 1.7740 -0.2607 -0.5199 447POPC H9Y31947 0.750 8.778 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8.776 7.579 0.4377 0.0500 -1.0912 447POPC H15Y31965 0.685 8.877 7.597 0.6774 0.5801 0.9291 447POPC C31631966 0.507 8.954 7.689 -0.5530 0.2142 -0.4650 447POPC H16X31967 0.492 9.009 7.594 1.9294 -0.2610 -1.2115 447POPC H16Y31968 0.558 9.025 7.758 -0.9178 2.0268 -1.9641 447POPC H16Z31969 0.408 8.919 7.724 -0.7282 -0.3693 -1.5167 448POPC N31970 11.824 2.732 9.238 -0.1716 -0.3474 -0.2067 448POPC C1231971 11.771 2.625 9.334 -0.0287 -0.7659 -0.5497 448POPC H12A31972 11.748 2.668 9.430 -0.0676 -1.4206 -0.2609 448POPC H12B31973 11.848 2.555 9.364 -0.3343 -1.7729 -1.9831 448POPC C1331974 11.721 2.832 9.193 -1.1227 -0.0596 -0.5773 448POPC H13A31975 11.640 2.778 9.146 -0.2101 -1.0951 -0.9873 448POPC H13B31976 11.681 2.877 9.282 -1.2955 -0.6313 -0.3596 448POPC H13C31977 11.756 2.891 9.110 -2.3155 -1.0643 -1.8669 448POPC C1431978 11.928 2.810 9.315 0.8244 0.4599 0.5151 448POPC H14A31979 11.968 2.882 9.245 0.9428 0.3870 0.5093 448POPC H14B31980 11.867 2.871 9.381 -2.9616 -2.6744 0.3348 448POPC 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453POPC H3Y32733 5.887 10.714 9.100 0.7352 -0.1750 -1.4873 453POPC C3432734 5.843 10.635 8.895 -0.1787 0.3470 -0.3266 453POPC H4X32735 5.768 10.698 8.842 2.0315 1.1123 -2.7587 453POPC H4Y32736 5.807 10.536 8.860 -2.3740 1.6801 -2.2052 453POPC C3532737 5.979 10.675 8.838 0.5075 -0.6675 0.0203 453POPC H5X32738 6.048 10.591 8.817 1.4865 0.0951 0.1108 453POPC H5Y32739 6.039 10.740 8.906 -1.7739 2.7593 -0.9671 453POPC C3632740 5.969 10.769 8.717 0.0406 0.4467 1.0321 453POPC H6X32741 6.057 10.836 8.722 -0.3642 0.9207 2.1780 453POPC H6Y32742 5.883 10.837 8.732 -0.6944 -0.1183 -0.4226 453POPC C3732743 5.961 10.702 8.579 0.5949 0.2179 0.1226 453POPC H7X32744 5.918 10.769 8.502 -0.7143 1.2577 1.6951 453POPC H7Y32745 5.894 10.614 8.585 0.4470 0.2689 -0.6361 453POPC C3832746 6.097 10.657 8.527 0.4558 0.0744 -0.8663 453POPC H8X32747 6.161 10.607 8.602 -0.5759 0.5082 0.3371 453POPC H8Y32748 6.151 10.753 8.515 -1.4527 1.3760 0.3586 453POPC C3932749 6.085 10.582 8.392 -0.0914 -0.5043 -0.5120 453POPC H9X32750 6.029 10.487 8.409 -1.0833 0.2719 0.7431 453POPC H9Y32751 6.192 10.560 8.375 0.7491 1.4416 1.7742 453POPC C31032752 6.029 10.666 8.280 0.4379 0.1962 -0.4291 453POPC H10X32753 6.100 10.658 8.195 -0.3405 -1.2164 -0.9752 453POPC H10Y32754 6.013 10.772 8.312 1.3954 -0.3891 2.2218 453POPC C31132755 5.885 10.630 8.237 0.2209 -0.3664 0.2382 453POPC H11X32756 5.817 10.641 8.324 0.4679 0.8154 0.2860 453POPC H11Y32757 5.892 10.529 8.190 -0.6175 0.4919 -1.8794 453POPC C31232758 5.837 10.723 8.128 1.0223 -0.1456 0.2198 453POPC H12X32759 5.894 10.700 8.035 -1.7730 -1.8881 -1.1860 453POPC H12Y32760 5.845 10.829 8.160 0.9973 -0.6693 2.0427 453POPC C31332761 5.686 10.718 8.091 -0.1894 0.0847 0.2981 453POPC H13X32762 5.671 10.789 8.007 -1.5549 1.3200 1.5302 453POPC H13Y32763 5.624 10.752 8.177 -0.7705 -1.5658 0.5705 453POPC C31432764 5.638 10.572 8.055 -0.6199 -0.2277 -0.0239 453POPC H14X32765 5.528 10.583 8.056 -0.6903 -0.9355 0.5098 453POPC H14Y32766 5.661 10.499 8.136 2.3336 1.1016 0.4527 453POPC C31532767 5.693 10.529 7.915 0.6617 -0.2742 -0.7554 453POPC H15X32768 5.803 10.524 7.932 0.6511 0.6476 -0.3099 453POPC H15Y32769 5.663 10.598 7.833 1.1836 -1.5179 -2.0133 453POPC C31632770 5.663 10.380 7.872 0.1491 0.4790 -0.0530 453POPC H16X32771 5.554 10.361 7.880 0.0715 0.7589 -0.3985 453POPC H16Y32772 5.713 10.317 7.949 0.1355 0.6300 0.0784 453POPC H16Z32773 5.692 10.352 7.768 3.4800 -1.0319 1.1131 454POPC N32774 1.346 8.085 9.760 0.2106 -0.2078 0.7483 454POPC C1232775 1.401 8.228 9.774 -0.1213 0.3380 -0.3023 454POPC H12A32776 1.500 8.227 9.818 0.4800 2.8037 -1.4312 454POPC H12B32777 1.348 8.279 9.853 0.3897 -0.6416 0.6966 454POPC C1332778 1.444 7.991 9.696 -0.1363 -0.7482 0.5784 454POPC H13A32779 1.412 7.888 9.698 2.1234 -1.5142 1.0296 454POPC H13B32780 1.473 8.012 9.594 0.9085 -1.5267 0.6929 454POPC H13C32781 1.540 7.994 9.746 1.3465 0.9518 -2.0956 454POPC C1432782 1.325 8.038 9.903 -0.0459 0.6610 -0.3770 454POPC H14A32783 1.317 7.930 9.906 1.3507 0.5446 0.0086 454POPC H14B32784 1.410 8.063 9.965 -0.3019 3.4861 -1.0312 454POPC H14C32785 1.236 8.081 9.946 1.1011 1.7063 1.0499 454POPC C1532786 1.223 8.074 9.676 0.6519 -0.0155 0.1048 454POPC H15A32787 1.176 7.978 9.687 -1.5721 0.6234 -2.5397 454POPC H15B32788 1.245 8.088 9.571 -1.6944 -0.1084 -0.4439 454POPC H15C32789 1.158 8.158 9.698 0.8853 0.5137 -1.1011 454POPC C1132790 1.418 8.313 9.646 -0.3127 -0.1819 -0.0307 454POPC H11A32791 1.450 8.417 9.667 2.0675 -0.5674 -1.3602 454POPC H11B32792 1.325 8.326 9.587 -0.8223 0.6684 0.9391 454POPC P32793 1.663 8.318 9.537 -0.2162 0.2273 0.2391 454POPC O1332794 1.745 8.219 9.462 0.4571 0.1047 0.0712 454POPC O1432795 1.723 8.371 9.665 -0.2577 -0.4466 0.3307 454POPC O1232796 1.514 8.255 9.563 0.2363 -0.2979 -0.0148 454POPC O1132797 1.637 8.440 9.437 -0.4816 -0.1227 0.5898 454POPC C132798 1.527 8.438 9.335 -0.6239 -0.0710 -0.5776 454POPC HA32799 1.493 8.542 9.319 -1.3734 0.4057 3.2157 454POPC HB32800 1.444 8.373 9.369 0.8488 -1.1988 1.0589 454POPC C232801 1.580 8.408 9.195 -0.1571 0.4757 0.0589 454POPC HS32802 1.615 8.302 9.195 -0.8275 0.2212 1.8295 454POPC O2132803 1.694 8.503 9.173 0.8507 -0.0676 0.1536 454POPC C2132804 1.785 8.461 9.099 0.1455 0.2152 -0.7699 454POPC O2232805 1.799 8.347 9.059 -0.4286 -0.3597 0.2547 454POPC C2232806 1.868 8.585 9.068 -0.4259 0.2905 0.1422 454POPC H2R32807 1.864 8.646 9.160 0.4050 -1.3317 1.3065 454POPC H2S32808 1.803 8.635 8.992 1.2117 1.2635 -0.6700 454POPC C332809 1.456 8.418 9.088 -0.5018 -0.6349 -0.3337 454POPC HX32810 1.462 8.522 9.049 -1.0099 -1.6267 -3.3056 454POPC HY32811 1.363 8.399 9.145 0.0677 0.0418 0.8577 454POPC O3132812 1.468 8.330 8.975 0.2304 0.2891 -0.5962 454POPC C3132813 1.444 8.202 8.999 0.0183 0.4322 0.1296 454POPC O3232814 1.414 8.154 9.108 0.5766 -0.3732 -0.6791 454POPC C3232815 1.460 8.129 8.872 -0.1248 0.5862 -0.2422 454POPC H2X32816 1.491 8.030 8.913 0.6875 1.2749 0.8794 454POPC H2Y32817 1.552 8.170 8.826 0.4131 0.5249 0.7504 454POPC C2332818 2.007 8.547 9.010 0.0605 -0.0320 0.4557 454POPC H3R32819 2.060 8.486 9.086 -1.1423 -1.4368 0.2087 454POPC H3S32820 2.071 8.637 9.006 -1.0992 0.7625 -1.3970 454POPC C2432821 2.008 8.484 8.868 1.1187 0.2059 -0.2776 454POPC H4R32822 1.928 8.527 8.804 -1.2534 -2.5223 0.6563 454POPC H4S32823 1.973 8.379 8.875 1.7192 0.0525 0.6917 454POPC C2532824 2.146 8.487 8.802 -0.8235 -0.2960 -0.5885 454POPC H5R32825 2.222 8.426 8.856 -1.9132 -0.1025 1.2802 454POPC H5S32826 2.180 8.592 8.804 0.0395 -0.5684 -0.5659 454POPC C2632827 2.140 8.443 8.659 -0.1334 0.4754 -0.0681 454POPC H6R32828 2.053 8.491 8.609 -1.8195 -2.2438 0.0228 454POPC H6S32829 2.120 8.333 8.660 -1.6008 0.6950 -0.7758 454POPC C2732830 2.263 8.461 8.571 0.2652 0.0675 0.0528 454POPC H7R32831 2.338 8.408 8.633 -0.8878 0.3310 1.7516 454POPC H7S32832 2.288 8.569 8.566 0.6944 -0.0203 0.2325 454POPC C2832833 2.256 8.393 8.437 -0.0067 -0.2806 -0.6565 454POPC H8R32834 2.215 8.290 8.445 -1.6788 0.4952 2.2456 454POPC H8S32835 2.358 8.389 8.393 -0.4010 1.1884 -1.7809 454POPC C2932836 2.171 8.464 8.334 0.0084 0.4046 -0.4798 454POPC H9132837 2.065 8.479 8.360 -0.4680 -0.1349 -1.9433 454POPC C21032838 2.204 8.526 8.220 0.0094 0.0130 0.3823 454POPC H10132839 2.124 8.552 8.149 0.4876 -1.0146 -0.5710 454POPC C21132840 2.342 8.525 8.157 -0.0795 0.5315 -0.8631 454POPC H11R32841 2.395 8.434 8.193 1.7718 1.5216 -0.9754 454POPC H11S32842 2.402 8.612 8.192 -1.2167 0.5571 1.1550 454POPC C21232843 2.340 8.522 8.009 0.2178 0.4056 -0.4075 454POPC H12R32844 2.300 8.425 7.974 0.3109 0.8186 -1.7044 454POPC H12S32845 2.444 8.533 7.970 -0.1041 1.4327 -1.0061 454POPC C21332846 2.257 8.634 7.933 0.5360 0.0460 -0.5823 454POPC H13R32847 2.287 8.731 7.977 -0.4345 0.6948 -1.2860 454POPC H13S32848 2.149 8.609 7.949 0.0732 0.2884 -2.9062 454POPC C21432849 2.276 8.646 7.780 0.9337 0.2652 0.2682 454POPC H14R32850 2.254 8.554 7.722 0.0024 1.0015 -0.5904 454POPC H14S32851 2.379 8.679 7.754 0.9444 1.1827 1.4121 454POPC C21532852 2.194 8.761 7.723 -0.4229 -0.3453 -0.5630 454POPC H15R32853 2.236 8.856 7.762 0.8621 -0.6998 -1.0246 454POPC H15S32854 2.086 8.753 7.748 -0.4796 1.4538 -0.1297 454POPC C21632855 2.221 8.768 7.567 0.1396 -0.7824 -0.4473 454POPC H16R32856 2.212 8.673 7.510 0.3287 -1.1357 0.1020 454POPC H16S32857 2.320 8.816 7.550 -1.1437 1.8002 -1.1985 454POPC C21732858 2.121 8.871 7.511 -0.2992 -0.5659 0.2986 454POPC H17R32859 2.134 8.972 7.555 -1.4716 0.2781 -1.1825 454POPC H17S32860 2.018 8.837 7.535 -0.6510 0.0449 -0.3051 454POPC C21832861 2.135 8.899 7.359 0.0604 -0.2566 -0.2193 454POPC H18R32862 2.132 8.812 7.290 1.1137 0.6056 -1.3965 454POPC H18S32863 2.228 8.958 7.343 2.4351 -2.9134 2.5586 454POPC H18T32864 2.048 8.962 7.327 1.6496 1.7363 -0.8227 454POPC C3332865 1.333 8.117 8.782 -0.7053 0.9252 -0.0261 454POPC H3X32866 1.341 8.203 8.712 2.3639 -0.2094 -1.2002 454POPC H3Y32867 1.246 8.120 8.852 1.5839 -1.1409 3.1772 454POPC C3432868 1.332 7.982 8.700 0.3511 0.2151 -0.0078 454POPC H4X32869 1.357 7.900 8.771 -1.4577 -1.0028 -0.7065 454POPC H4Y32870 1.409 7.981 8.620 1.1361 0.5086 0.7198 454POPC C3532871 1.200 7.938 8.637 0.4242 0.1100 -0.3208 454POPC H5X32872 1.116 7.954 8.708 0.4371 -1.4923 0.1012 454POPC H5Y32873 1.204 7.827 8.625 -2.2405 -0.0389 -0.3847 454POPC C3632874 1.181 8.008 8.504 -0.4598 0.2147 0.1797 454POPC H6X32875 1.230 8.106 8.487 -2.0945 1.1351 0.5104 454POPC H6Y32876 1.073 8.026 8.486 -0.1840 1.3800 -0.4223 454POPC C3732877 1.214 7.918 8.379 -0.1241 -0.4724 -0.6067 454POPC H7X32878 1.180 7.814 8.399 1.2766 -1.0848 -1.2794 454POPC H7Y32879 1.325 7.916 8.368 -0.1761 0.0160 -1.2775 454POPC C3832880 1.139 7.952 8.252 0.0909 -0.0835 -0.3384 454POPC H8X32881 1.040 7.993 8.285 1.2725 0.4298 3.0084 454POPC H8Y32882 1.110 7.873 8.179 0.7010 0.5996 -1.3368 454POPC C3932883 1.205 8.057 8.160 -0.2555 -0.0226 -0.0947 454POPC H9X32884 1.303 8.019 8.123 0.3093 -0.5031 1.7674 454POPC H9Y32885 1.230 8.147 8.221 -0.1815 -1.2490 1.7773 454POPC C31032886 1.115 8.110 8.051 0.0582 -0.1200 0.0875 454POPC H10X32887 1.151 8.206 8.007 -0.0706 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-0.1671 0.6460 454POPC H16X32905 0.623 7.959 7.583 -0.0969 -1.7036 1.8047 454POPC H16Y32906 0.655 7.814 7.481 0.4722 -0.2501 -0.4008 454POPC H16Z32907 0.695 7.974 7.410 2.6630 0.3752 1.0520 455POPC N32908 8.747 2.788 9.190 -0.2290 -0.3038 0.1418 455POPC C1232909 8.684 2.658 9.145 0.7834 0.0475 -0.4765 455POPC H12A32910 8.707 2.641 9.041 5.4965 -0.7079 0.4302 455POPC H12B32911 8.578 2.669 9.161 0.6115 -2.1503 0.2068 455POPC C1332912 8.894 2.778 9.162 0.0456 -1.1463 0.3282 455POPC H13A32913 8.903 2.765 9.055 -0.3942 -1.5968 0.3437 455POPC H13B32914 8.945 2.871 9.184 2.1976 -1.8539 -1.2879 455POPC H13C32915 8.942 2.692 9.206 2.0453 -1.1877 -1.7524 455POPC C1432916 8.684 2.900 9.121 0.0999 0.3394 -0.5460 455POPC H14A32917 8.730 2.995 9.142 -0.5038 0.3835 0.6560 455POPC H14B32918 8.674 2.895 9.014 0.7650 -1.7246 -0.5572 455POPC H14C32919 8.580 2.905 9.150 0.1555 0.4383 -0.3617 455POPC C1532920 8.716 2.806 9.338 0.2594 -0.7110 -0.7663 455POPC H15A32921 8.734 2.911 9.353 0.7365 -0.8883 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469POPC O1334804 4.772 0.782 9.343 0.1617 -0.6073 -0.4714 469POPC O1434805 4.580 0.766 9.502 -0.0348 -0.1709 0.0268 469POPC O1234806 4.808 0.681 9.559 0.2064 0.5043 0.3819 469POPC O1134807 4.674 0.552 9.405 -0.3892 0.1873 -0.1788 469POPC C134808 4.577 0.505 9.320 0.4465 0.1497 -0.2209 469POPC HA34809 4.508 0.587 9.292 0.7504 0.8883 1.1408 469POPC HB34810 4.522 0.427 9.377 1.2702 -0.6261 -0.4565 469POPC C234811 4.630 0.440 9.195 -0.3989 0.2919 0.6348 469POPC HS34812 4.676 0.342 9.218 -1.7536 -0.5885 -0.3157 469POPC O2134813 4.705 0.523 9.107 0.1776 0.3007 0.6300 469POPC C2134814 4.829 0.513 9.122 0.2048 -0.0462 -0.5496 469POPC O2234815 4.890 0.450 9.204 0.0994 0.8777 0.0433 469POPC C2234816 4.898 0.590 9.009 -0.3075 0.3113 -0.1725 469POPC H2R34817 4.990 0.627 9.059 -0.8196 0.9596 0.3177 469POPC H2S34818 4.835 0.675 8.975 0.4375 1.3160 0.8754 469POPC C334819 4.520 0.391 9.103 0.5816 0.5200 -0.0374 469POPC HX34820 4.459 0.479 9.073 -2.0162 -0.5785 1.6643 469POPC HY34821 4.449 0.331 9.163 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469POPC H6S34839 4.649 0.362 8.653 -0.1716 1.8954 0.3481 469POPC C2734840 4.734 0.311 8.461 -0.5397 -0.4312 -0.2747 469POPC H7R34841 4.772 0.211 8.491 -2.8699 -1.2826 0.0566 469POPC H7S34842 4.810 0.352 8.391 0.0535 -2.5985 -0.9819 469POPC C2834843 4.606 0.291 8.379 -0.0077 0.5401 0.5165 469POPC H8R34844 4.572 0.385 8.332 0.4629 1.4230 1.8885 469POPC H8S34845 4.522 0.262 8.445 0.9095 -0.5461 1.2465 469POPC C2934846 4.620 0.175 8.283 -0.7801 -0.1709 -0.5578 469POPC H9134847 4.689 0.100 8.324 -0.5532 0.2666 -0.1244 469POPC C21034848 4.559 0.155 8.168 0.6669 0.4890 0.1270 469POPC H10134849 4.584 0.064 8.111 0.7246 2.2400 -2.8526 469POPC C21134850 4.454 0.241 8.105 -0.6043 0.3930 -0.1413 469POPC H11R34851 4.430 0.335 8.159 0.2639 1.3319 -1.3598 469POPC H11S34852 4.360 0.183 8.115 -0.1303 -0.2339 0.9079 469POPC C21234853 4.477 0.279 7.960 0.4457 -0.1862 -0.2958 469POPC H12R34854 4.381 0.321 7.924 1.2296 0.1879 -2.0555 469POPC H12S34855 4.497 0.189 7.897 1.9862 -0.5492 0.6467 469POPC 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C3834890 4.289 11.950 8.394 0.2747 -0.5880 -0.0165 469POPC H8X34891 4.367 12.022 8.363 1.7321 -1.5231 1.3266 469POPC H8Y34892 4.198 11.999 8.435 0.0371 0.0936 -1.2872 469POPC C3934893 4.246 11.875 8.264 0.5264 -0.8256 0.3421 469POPC H9X34894 4.340 11.833 8.222 0.6258 0.4643 -0.7908 469POPC H9Y34895 4.203 11.947 8.191 -2.3483 -0.0408 2.6189 469POPC C31034896 4.150 11.755 8.290 0.0999 -0.5829 -0.2434 469POPC H10X34897 4.053 11.807 8.309 0.0613 -0.7660 0.0801 469POPC H10Y34898 4.172 11.693 8.380 -0.0038 -1.2327 -0.6542 469POPC C31134899 4.132 11.667 8.169 0.4154 0.3346 -0.2087 469POPC H11X34900 4.221 11.601 8.162 1.4411 1.5308 1.1119 469POPC H11Y34901 4.136 11.738 8.084 1.1866 -1.1391 -1.4424 469POPC C31234902 3.992 11.600 8.156 0.0070 0.1461 -0.2031 469POPC H12X34903 3.910 11.675 8.151 0.4001 0.5171 -1.4789 469POPC H12Y34904 3.971 11.556 8.256 -0.3348 2.1128 0.6464 469POPC C31334905 3.986 11.485 8.060 -0.3110 0.0676 -0.2008 469POPC H13X34906 4.088 11.447 8.033 -0.8986 -0.9909 -1.0179 469POPC H13Y34907 3.954 11.519 7.960 1.7508 3.4171 0.1399 469POPC C31434908 3.898 11.369 8.104 -0.1865 0.0884 0.1527 469POPC H14X34909 3.924 11.350 8.211 -1.1996 -0.8734 0.2526 469POPC H14Y34910 3.922 11.270 8.061 -1.7313 0.1317 -0.8795 469POPC C31534911 3.743 11.393 8.091 -0.0418 -0.1886 0.4592 469POPC H15X34912 3.717 11.414 7.985 -1.5218 3.7721 1.4082 469POPC H15Y34913 3.721 11.488 8.145 -0.5799 -1.3045 2.3063 469POPC C31634914 3.654 11.281 8.153 0.3357 -0.3522 0.4629 469POPC H16X34915 3.690 11.183 8.115 0.7987 0.0133 -0.0757 469POPC H16Y34916 3.545 11.291 8.134 0.4855 0.9809 0.2375 469POPC H16Z34917 3.675 11.274 8.262 1.0674 -2.4759 0.2290 470POPC N34918 10.460 11.587 9.642 0.1769 -0.0586 0.8848 470POPC C1234919 10.455 11.727 9.586 0.1171 -0.9511 0.1740 470POPC H12A34920 10.423 11.729 9.483 -2.4614 -2.4674 0.8468 470POPC H12B34921 10.556 11.764 9.594 -0.2878 0.2877 -0.2672 470POPC C1334922 10.546 11.498 9.559 -0.2329 0.2056 -0.6087 470POPC H13A34923 10.651 11.521 9.571 0.0514 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1.4234 1.3974 -0.1023 474POPC C1535466 0.963 1.024 10.180 0.2218 -0.1716 0.7696 474POPC H15A35467 1.022 1.008 10.269 -0.1325 0.1681 1.0739 474POPC H15B35468 0.963 0.925 10.137 1.6468 0.9396 -1.9935 474POPC H15C35469 0.866 1.051 10.220 0.5570 -1.9065 2.9399 474POPC C1135470 1.270 1.067 10.161 0.4472 -0.0791 -0.4281 474POPC H11A35471 1.359 1.037 10.102 0.2571 -0.4022 -0.5538 474POPC H11B35472 1.243 0.981 10.226 -1.2956 -0.7039 -1.8798 474POPC P35473 1.416 1.228 10.298 -0.3336 0.0791 0.0116 474POPC O1335474 1.455 1.120 10.395 -0.0474 -0.2161 0.2033 474POPC O1435475 1.408 1.363 10.353 0.0001 0.0352 0.1666 474POPC O1235476 1.282 1.185 10.234 -0.1025 0.3046 -0.0441 474POPC O1135477 1.518 1.226 10.171 0.0486 -0.9061 -0.2347 474POPC C135478 1.522 1.331 10.077 -0.2629 -0.7132 0.2404 474POPC HA35479 1.628 1.363 10.072 -0.2419 -0.9517 -1.5470 474POPC HB35480 1.465 1.422 10.105 0.9380 -0.7042 2.8931 474POPC C235481 1.480 1.267 9.941 0.4296 -0.2883 0.3658 474POPC HS35482 1.378 1.227 9.960 -0.3706 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H3S35500 1.783 1.168 9.726 0.0391 -0.1750 0.8680 474POPC C2435501 1.683 1.093 9.547 0.2578 -0.0550 -0.2269 474POPC H4R35502 1.588 1.147 9.569 1.2787 1.5720 0.3625 474POPC H4S35503 1.654 0.993 9.509 -0.5867 0.5182 -1.1538 474POPC C2535504 1.783 1.149 9.437 0.0004 -0.7707 1.0794 474POPC H5R35505 1.878 1.093 9.422 0.1017 0.0496 -2.0954 474POPC H5S35506 1.830 1.246 9.463 1.6692 -1.7826 2.0171 474POPC C2635507 1.719 1.166 9.296 -0.1684 0.1569 0.2183 474POPC H6R35508 1.623 1.110 9.297 0.4787 -0.9639 0.8202 474POPC H6S35509 1.796 1.122 9.230 -0.3377 1.7699 -1.1120 474POPC C2735510 1.678 1.298 9.253 -0.3821 -0.0393 0.7400 474POPC H7R35511 1.770 1.353 9.222 -0.2294 0.3093 1.7856 474POPC H7S35512 1.628 1.356 9.333 -1.4100 1.4664 -0.9334 474POPC C2835513 1.585 1.290 9.129 -0.1244 0.6723 0.6951 474POPC H8R35514 1.576 1.394 9.091 1.0757 0.8189 0.7803 474POPC H8S35515 1.482 1.265 9.162 0.0037 -0.5287 0.2220 474POPC C2935516 1.631 1.206 9.015 -0.1054 0.0933 0.5004 474POPC H9135517 1.596 1.102 9.026 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491POPC H3Y37825 0.012 10.729 8.650 0.9934 -0.3656 2.2648 491POPC C3437826 12.038 10.921 8.620 0.4931 0.4168 0.2072 491POPC H4X37827 12.123 10.974 8.667 1.6522 -1.9989 1.0370 491POPC H4Y37828 11.940 10.969 8.642 0.1204 -0.1067 -0.2793 491POPC C3537829 12.062 10.923 8.469 0.3546 0.2021 -0.7771 491POPC H5X37830 0.020 10.854 8.435 0.2588 -1.2943 1.7817 491POPC H5Y37831 12.096 11.024 8.440 2.1752 0.6637 2.4626 491POPC C3637832 11.944 10.871 8.384 0.1107 0.0475 -0.3068 491POPC H6X37833 11.855 10.922 8.426 1.4608 1.9093 0.3985 491POPC H6Y37834 11.943 10.760 8.392 2.3389 -0.0557 -0.6665 491POPC C3737835 11.964 10.907 8.243 -0.4707 -0.3621 0.0240 491POPC H7X37836 12.036 10.842 8.190 -1.7118 -0.7665 -1.2179 491POPC H7Y37837 11.988 11.016 8.244 -0.6768 -0.3088 1.7262 491POPC C3837838 11.830 10.874 8.174 -0.7586 -0.8306 -0.6297 491POPC H8X37839 11.745 10.916 8.232 -1.6761 -0.0198 -2.4688 491POPC H8Y37840 11.806 10.766 8.166 0.8620 -1.0883 -3.3129 491POPC C3937841 11.822 10.938 8.040 0.2911 0.5688 0.8453 491POPC H9X37842 11.923 10.963 8.002 0.6130 -1.3564 0.3611 491POPC H9Y37843 11.761 11.031 8.041 -0.1643 0.3788 -2.1249 491POPC C31037844 11.767 10.851 7.927 0.1036 -0.5111 0.0806 491POPC H10X37845 11.656 10.845 7.922 -0.0276 1.1560 0.6257 491POPC H10Y37846 11.804 10.746 7.930 -1.0603 -1.1117 -2.7875 491POPC C31137847 11.815 10.886 7.782 -0.8553 -0.4858 -0.6012 491POPC H11X37848 11.926 10.893 7.777 -0.6627 -0.7022 2.0507 491POPC H11Y37849 11.788 10.986 7.743 -0.8255 0.0737 0.7636 491POPC C31237850 11.764 10.789 7.669 -0.6789 -0.2172 -0.2938 491POPC H12X37851 11.655 10.802 7.684 -0.0448 3.4717 2.5015 491POPC H12Y37852 11.788 10.683 7.692 0.4649 0.3961 1.5817 491POPC C31337853 11.817 10.827 7.526 -0.2545 0.4431 0.0001 491POPC H13X37854 11.922 10.791 7.533 -0.4169 0.2574 2.0214 491POPC H13Y37855 11.820 10.938 7.518 -0.7068 0.4443 -0.1871 491POPC C31437856 11.737 10.769 7.402 -0.0723 -0.8576 0.4472 491POPC H14X37857 11.626 10.780 7.408 -0.0341 1.1574 -1.3394 491POPC H14Y37858 11.738 10.658 7.404 -2.2802 -0.9471 -0.5085 491POPC C31537859 11.788 10.819 7.269 -0.0792 -0.1543 0.3945 491POPC H15X37860 11.894 10.786 7.272 -0.5906 -1.8677 1.1010 491POPC H15Y37861 11.782 10.930 7.263 0.1875 0.0394 2.6225 491POPC C31637862 11.718 10.752 7.146 0.4912 -0.5933 0.0354 491POPC H16X37863 11.751 10.647 7.127 1.3856 -0.3507 0.1825 491POPC H16Y37864 11.608 10.745 7.156 0.6304 -0.2214 2.2934 491POPC H16Z37865 11.739 10.808 7.052 -0.2625 0.7450 0.6402 492POPC N37866 1.275 2.491 10.272 0.0037 -0.4146 0.0724 492POPC C1237867 1.194 2.520 10.143 -0.0864 -0.3017 -0.5565 492POPC H12A37868 1.150 2.618 10.143 1.3294 0.3907 -2.0998 492POPC H12B37869 1.107 2.456 10.134 -1.0764 0.8082 0.7407 492POPC C1337870 1.371 2.388 10.240 -0.1703 0.4982 0.0983 492POPC H13A37871 1.436 2.410 10.156 -0.7695 -0.5440 -0.6721 492POPC H13B37872 1.436 2.379 10.326 0.9053 0.9649 -0.6473 492POPC H13C37873 1.320 2.294 10.223 -1.3539 0.8794 1.3580 492POPC C1437874 1.350 2.618 10.316 0.1598 0.7320 -1.3550 492POPC H14A37875 1.411 2.662 10.238 2.6318 0.4638 0.2996 492POPC H14B37876 1.280 2.685 10.363 -0.6893 -1.4889 0.7839 492POPC H14C37877 1.415 2.585 10.395 -0.5309 0.6922 -0.7951 492POPC C1537878 1.187 2.447 10.391 -0.1466 -0.1079 -0.6951 492POPC H15A37879 1.240 2.445 10.485 -1.3362 0.6729 0.0137 492POPC H15B37880 1.144 2.348 10.384 -0.6135 -0.1263 1.5636 492POPC H15C37881 1.111 2.523 10.403 0.2336 0.0376 1.0971 492POPC C1137882 1.269 2.524 10.003 -0.2057 -0.2334 0.1112 492POPC H11A37883 1.186 2.526 9.928 -0.1657 -1.0077 0.0326 492POPC H11B37884 1.318 2.427 9.979 -0.1131 0.0763 -0.9930 492POPC P37885 1.515 2.620 9.982 -0.2413 -0.4707 -0.2561 492POPC O1337886 1.568 2.495 10.044 -0.2790 -0.1083 -0.2269 492POPC O1437887 1.574 2.739 10.052 -0.3331 -0.3517 -0.4869 492POPC O1237888 1.357 2.636 9.983 -0.2898 -0.2823 -0.0684 492POPC O1137889 1.561 2.631 9.833 -0.0187 -0.7728 0.0047 492POPC C137890 1.472 2.581 9.738 -0.6203 0.5199 0.1932 492POPC HA37891 1.389 2.655 9.737 -1.1189 -0.0336 -0.3487 492POPC HB37892 1.425 2.482 9.759 -0.6160 0.6470 0.7965 492POPC C237893 1.530 2.571 9.597 0.7261 -0.7923 -0.2691 492POPC HS37894 1.453 2.542 9.522 -0.0116 3.0509 -1.2485 492POPC O2137895 1.633 2.480 9.592 -0.4713 0.1154 0.2088 492POPC C2137896 1.592 2.349 9.577 -0.0720 -0.2784 0.0793 492POPC O2237897 1.479 2.318 9.560 0.5371 -0.2215 -0.1964 492POPC C2237898 1.715 2.262 9.570 0.5516 -0.0912 -0.6220 492POPC H2R37899 1.764 2.276 9.669 -1.7028 2.2289 0.2860 492POPC H2S37900 1.788 2.303 9.498 -0.0896 -0.1978 -1.3535 492POPC C337901 1.587 2.705 9.559 -0.7291 -0.3124 0.1493 492POPC HX37902 1.665 2.737 9.631 0.2006 -0.0165 -0.9762 492POPC HY37903 1.496 2.770 9.563 -2.3597 -2.4860 0.7567 492POPC O3137904 1.631 2.696 9.425 -0.3369 -0.5508 0.1683 492POPC C3137905 1.762 2.689 9.382 0.1194 -0.5201 0.8784 492POPC O3237906 1.861 2.686 9.455 0.4408 -0.3305 0.2190 492POPC C3237907 1.752 2.657 9.235 -0.0787 0.9409 -0.4112 492POPC H2X37908 1.791 2.553 9.228 1.0232 1.2012 1.3332 492POPC H2Y37909 1.821 2.724 9.180 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492POPC H8S37927 1.486 1.773 8.923 -0.8327 0.9483 0.4746 492POPC C2937928 1.690 1.821 8.882 0.4168 0.2175 -0.2788 492POPC H9137929 1.740 1.730 8.920 0.7933 -0.3291 -2.0028 492POPC C21037930 1.738 1.894 8.777 -0.8550 0.5079 -0.4548 492POPC H10137931 1.839 1.867 8.745 -0.7673 0.2315 0.0356 492POPC C21137932 1.679 2.003 8.697 0.0744 0.9866 -0.0743 492POPC H11R37933 1.721 2.103 8.722 -0.6139 1.3050 -0.1918 492POPC H11S37934 1.575 2.009 8.734 0.3603 1.0847 0.7390 492POPC C21237935 1.676 1.977 8.546 -0.4593 -0.5375 0.8980 492POPC H12R37936 1.609 2.047 8.491 0.2914 0.1117 0.7895 492POPC H12S37937 1.632 1.879 8.517 0.7657 -1.0593 0.7026 492POPC C21337938 1.813 2.016 8.486 0.1671 0.5061 0.2658 492POPC H13R37939 1.888 1.943 8.524 -1.1700 -1.2941 -0.3670 492POPC H13S37940 1.844 2.115 8.524 0.1719 0.5962 0.0319 492POPC C21437941 1.816 2.031 8.334 -0.6931 -0.6862 -0.7100 492POPC H14R37942 1.916 2.063 8.299 -1.3128 -0.1980 -2.0834 492POPC H14S37943 1.744 2.104 8.293 -0.7819 -0.3900 -0.0387 492POPC C21537944 1.796 1.902 8.262 0.2657 -0.5225 -0.2332 492POPC H15R37945 1.705 1.849 8.300 0.3005 -0.4469 -0.0456 492POPC H15S37946 1.884 1.837 8.283 0.3361 -0.0724 0.9447 492POPC C21637947 1.778 1.923 8.114 -0.1596 0.2939 -0.1734 492POPC H16R37948 1.704 2.005 8.097 -0.1987 0.8828 2.5101 492POPC H16S37949 1.729 1.832 8.072 -1.0730 0.7454 -0.1061 492POPC C21737950 1.914 1.940 8.040 -0.3713 0.0829 -0.3478 492POPC H17R37951 1.988 1.869 8.081 -0.7089 -0.2599 -0.3328 492POPC H17S37952 1.961 2.036 8.069 -0.6970 -0.6590 2.9864 492POPC C21837953 1.898 1.941 7.889 -0.4096 -0.8722 -0.2913 492POPC H18R37954 1.863 1.842 7.850 1.5837 -1.6766 -0.1789 492POPC H18S37955 1.998 1.972 7.850 2.5677 -2.7444 4.8134 492POPC H18T37956 1.816 2.010 7.865 2.6425 3.6885 1.0815 492POPC C3337957 1.610 2.659 9.164 0.0259 0.2859 -0.3019 492POPC H3X37958 1.555 2.748 9.202 0.7119 -0.1014 1.7370 492POPC H3Y37959 1.556 2.567 9.195 -2.1215 0.8592 -2.1054 492POPC C3437960 1.631 2.655 9.012 -0.0500 -0.0777 0.0985 492POPC 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5.264 1.063 9.320 0.5122 0.7394 2.2980 522POPC H13C41893 5.347 0.969 9.202 -1.4342 0.3135 0.4564 522POPC C1441894 5.548 1.121 9.162 -0.1616 0.1540 -0.0388 522POPC H14A41895 5.511 1.125 9.061 -1.3485 -1.8997 0.2654 522POPC H14B41896 5.630 1.192 9.165 -1.8827 2.2391 0.9982 522POPC H14C41897 5.590 1.022 9.172 -0.7488 -0.0601 0.3550 522POPC C1541898 5.484 1.209 9.379 -0.1715 0.1406 -0.4264 522POPC H15A41899 5.407 1.213 9.454 -0.5860 -3.0704 -0.5524 522POPC H15B41900 5.537 1.304 9.374 -0.6941 0.4560 0.0053 522POPC H15C41901 5.549 1.139 9.430 1.1549 2.1489 0.8101 522POPC C1141902 5.307 1.237 9.035 0.8589 -0.3927 0.8647 522POPC H11A41903 5.228 1.310 9.011 -0.0397 -1.0587 1.7187 522POPC H11B41904 5.261 1.136 9.039 0.8635 -0.4707 -0.5445 522POPC P41905 5.489 1.364 8.893 -0.1706 -0.4228 -0.3849 522POPC O1341906 5.612 1.321 8.823 0.3188 0.0594 -0.1473 522POPC O1441907 5.500 1.467 9.006 -0.1859 -0.1233 -0.1009 522POPC O1241908 5.410 1.237 8.937 0.9720 -0.0118 0.6035 522POPC O1141909 5.391 1.411 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522POPC C3241927 5.194 1.749 8.375 -0.5971 -0.0810 -0.2085 522POPC H2X41928 5.183 1.688 8.283 -0.1571 1.0283 -1.0137 522POPC H2Y41929 5.242 1.847 8.356 1.1802 -0.4112 2.0762 522POPC C2341930 4.911 1.211 8.301 0.3047 -0.4557 0.5156 522POPC H3R41931 4.825 1.226 8.370 0.2394 -0.4127 0.4251 522POPC H3S41932 4.894 1.129 8.228 -0.2612 0.7612 -0.7650 522POPC C2441933 4.934 1.344 8.222 0.3347 -0.8538 -0.3833 522POPC H4R41934 5.045 1.349 8.211 0.4353 -1.7050 0.1725 522POPC H4S41935 4.906 1.426 8.292 1.7892 -0.2596 -0.4695 522POPC C2541936 4.860 1.352 8.087 0.3846 -0.4071 0.5726 522POPC H5R41937 4.759 1.309 8.103 0.6513 -0.5844 1.9087 522POPC H5S41938 4.913 1.288 8.013 -0.6813 -1.4096 0.6381 522POPC C2641939 4.842 1.497 8.020 0.3653 -0.4999 -0.1048 522POPC H6R41940 4.942 1.541 7.996 -0.3187 2.5204 2.0559 522POPC H6S41941 4.783 1.554 8.094 -0.3874 -1.4646 0.0650 522POPC C2741942 4.771 1.474 7.887 0.4560 -0.1120 0.0419 522POPC H7R41943 4.707 1.383 7.885 0.7260 -0.2945 -0.8030 522POPC H7S41944 4.851 1.475 7.810 -0.1129 3.8263 -0.6941 522POPC C2841945 4.677 1.597 7.842 -0.3980 0.9772 -0.0509 522POPC H8R41946 4.647 1.578 7.737 1.1882 0.2765 -0.4104 522POPC H8S41947 4.736 1.691 7.842 -1.3401 1.5784 -0.4375 522POPC C2941948 4.556 1.602 7.934 -0.4581 1.0613 0.2524 522POPC H9141949 4.568 1.637 8.038 2.1105 -1.5297 0.9699 522POPC C21041950 4.436 1.556 7.890 0.2775 -0.2574 0.4334 522POPC H10141951 4.352 1.560 7.961 -0.2859 -0.9237 -0.1846 522POPC C21141952 4.401 1.513 7.753 0.3712 -0.5813 0.2587 522POPC H11R41953 4.312 1.447 7.762 0.2592 -0.1533 3.6311 522POPC H11S41954 4.478 1.452 7.701 0.2645 1.9115 -3.1849 522POPC C21241955 4.374 1.621 7.644 0.1710 0.2648 0.0440 522POPC H12R41956 4.472 1.669 7.623 1.2309 -1.4980 0.7255 522POPC H12S41957 4.307 1.695 7.692 -2.6980 -2.9182 1.4402 522POPC C21341958 4.304 1.577 7.512 0.0652 0.3764 -0.2606 522POPC H13R41959 4.211 1.522 7.539 1.0019 -0.4052 1.6114 522POPC H13S41960 4.359 1.501 7.452 -1.0635 -1.2729 0.7215 522POPC C21441961 4.269 1.700 7.430 0.2709 0.0076 0.2692 522POPC H14R41962 4.212 1.772 7.493 -0.0928 -0.3586 0.3626 522POPC H14S41963 4.196 1.666 7.354 0.5061 0.2268 -0.0530 522POPC C21541964 4.384 1.765 7.356 0.0647 0.6319 -0.1259 522POPC H15R41965 4.440 1.696 7.289 -0.1359 -0.5319 0.8726 522POPC H15S41966 4.463 1.787 7.431 -0.7428 -0.0061 0.9463 522POPC C21641967 4.333 1.885 7.280 0.1823 0.7738 0.2152 522POPC H16R41968 4.243 1.858 7.222 1.1337 2.5070 -2.2700 522POPC H16S41969 4.414 1.925 7.214 0.1574 0.2419 -0.1397 522POPC C21741970 4.302 2.009 7.372 -0.4502 0.9189 -0.3704 522POPC H17R41971 4.385 2.017 7.445 -1.1650 2.2913 0.3212 522POPC H17S41972 4.198 1.995 7.409 -0.0747 0.9376 0.7218 522POPC C21841973 4.293 2.143 7.302 0.1875 0.5339 -0.1317 522POPC H18R41974 4.394 2.169 7.262 1.0621 -0.2993 1.4159 522POPC H18S41975 4.256 2.223 7.369 -0.7730 -1.1070 1.3719 522POPC H18T41976 4.220 2.125 7.220 -2.1445 -0.6614 2.0654 522POPC C3341977 5.052 1.772 8.429 0.5131 -0.7606 -0.0739 522POPC H3X41978 5.052 1.833 8.522 1.8217 0.4551 -0.8289 522POPC H3Y41979 5.001 1.676 8.454 -0.1127 -0.1713 1.0070 522POPC C3441980 4.958 1.845 8.335 0.2304 0.1657 0.1157 522POPC H4X41981 4.927 1.776 8.254 -0.7698 0.5375 0.1646 522POPC H4Y41982 5.010 1.923 8.275 0.4779 -0.7026 -0.8218 522POPC C3541983 4.833 1.901 8.402 -0.0395 -0.0507 -0.0088 522POPC H5X41984 4.765 1.938 8.322 -0.3392 -0.2637 0.1449 522POPC H5Y41985 4.877 1.981 8.464 -0.6995 -1.0211 1.7971 522POPC C3641986 4.764 1.791 8.489 -0.7525 -0.8129 -0.1468 522POPC H6X41987 4.689 1.847 8.549 0.8416 -0.2120 1.3802 522POPC H6Y41988 4.831 1.743 8.564 0.8281 -0.4770 -1.2863 522POPC C3741989 4.693 1.681 8.403 -0.7077 -0.3297 -0.4234 522POPC H7X41990 4.763 1.670 8.318 0.7472 2.0700 0.3606 522POPC H7Y41991 4.599 1.721 8.360 -1.9253 -0.1900 2.1534 522POPC C3841992 4.686 1.548 8.473 0.1569 0.0227 -1.0670 522POPC H8X41993 4.632 1.563 8.570 0.9789 -0.6809 -0.4885 522POPC H8Y41994 4.786 1.507 8.497 0.9640 1.8715 -1.1515 522POPC C3941995 4.600 1.441 8.403 0.4202 -0.5985 0.1024 522POPC H9X41996 4.652 1.409 8.310 -0.6649 -0.0835 -0.7020 522POPC H9Y41997 4.505 1.493 8.379 1.4874 2.0034 1.1296 522POPC C31041998 4.580 1.315 8.491 0.5179 -0.3040 -0.2599 522POPC H10X41999 4.542 1.347 8.590 -0.1695 -0.5732 -0.4344 522POPC H10Y42000 4.677 1.260 8.500 0.8028 0.3083 0.5456 522POPC C31142001 4.477 1.214 8.436 0.1059 0.0950 0.1974 522POPC H11X42002 4.515 1.179 8.338 -0.6597 -1.4397 0.4308 522POPC H11Y42003 4.378 1.263 8.425 0.9632 1.7078 -0.7365 522POPC C31242004 4.464 1.090 8.530 -0.2728 -0.0555 -0.0393 522POPC H12X42005 4.428 1.116 8.632 1.5904 -0.3230 0.7382 522POPC H12Y42006 4.557 1.036 8.557 -1.2690 -1.1037 1.4607 522POPC C31342007 4.365 0.989 8.475 -0.0080 -0.2936 0.1082 522POPC H13X42008 4.426 0.926 8.406 -0.7907 0.1394 -0.9965 522POPC H13Y42009 4.290 1.042 8.412 1.1513 2.8801 1.2443 522POPC C31442010 4.286 0.916 8.586 -0.0155 0.0989 0.0536 522POPC H14X42011 4.220 0.969 8.657 1.2718 -0.1254 1.4525 522POPC H14Y42012 4.362 0.872 8.653 1.8774 2.9275 -0.1094 522POPC C31542013 4.201 0.799 8.528 -0.2247 -0.8528 -0.4652 522POPC H15X42014 4.163 0.736 8.611 -0.2245 -1.2316 -0.7496 522POPC H15Y42015 4.270 0.736 8.467 2.0993 0.3468 0.7715 522POPC C31642016 4.085 0.848 8.442 -0.2097 -0.5205 0.0032 522POPC H16X42017 4.022 0.915 8.505 0.7180 -0.4412 0.8782 522POPC H16Y42018 4.022 0.762 8.409 -0.9881 0.0939 -0.1417 522POPC H16Z42019 4.127 0.907 8.358 -0.7946 0.6488 0.5038 523POPC N42020 4.793 11.362 9.243 -0.1990 -0.4282 0.0483 523POPC C1242021 4.823 11.391 9.392 0.0175 -0.8978 -0.7384 523POPC H12A42022 4.930 11.395 9.406 -0.1607 1.8949 0.5633 523POPC H12B42023 4.794 11.311 9.458 1.3896 1.0720 2.4830 523POPC C1342024 4.647 11.388 9.204 -0.3951 0.4681 -0.2512 523POPC H13A42025 4.579 11.328 9.262 -1.3565 1.0880 -0.7091 523POPC H13B42026 4.625 11.494 9.212 0.5347 0.7333 -0.9941 523POPC H13C42027 4.628 11.352 9.104 0.7333 -0.4654 -0.1459 523POPC C1442028 4.884 11.440 9.153 0.4240 -0.0969 0.4042 523POPC H14A42029 4.867 11.424 9.048 -0.3829 -0.3241 0.5627 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532POPC C21143292 3.697 1.037 7.939 0.2274 0.1158 -0.3582 532POPC H11R43293 3.651 0.984 7.852 2.5765 -1.7082 -0.6119 532POPC H11S43294 3.677 0.963 8.019 1.5990 2.0653 1.8919 532POPC C21243295 3.848 1.048 7.908 0.6950 -0.0826 0.5883 532POPC H12R43296 3.889 0.944 7.909 -0.1867 -0.4440 0.2042 532POPC H12S43297 3.907 1.104 7.984 0.8192 -1.4474 1.5419 532POPC C21343298 3.866 1.113 7.762 0.0359 0.5842 -0.8925 532POPC H13R43299 3.795 1.198 7.754 -1.2221 -0.3046 0.3630 532POPC H13S43300 3.824 1.027 7.705 -0.0356 0.1392 -0.1801 532POPC C21443301 4.005 1.154 7.734 -0.3355 -0.4835 0.0674 532POPC H14R43302 4.058 1.067 7.689 1.0708 1.3260 -1.9939 532POPC H14S43303 4.051 1.197 7.826 -0.3708 0.9949 -0.5857 532POPC C21543304 4.000 1.282 7.641 -0.4661 -0.6526 -0.7285 532POPC H15R43305 4.104 1.312 7.615 -0.1353 -0.8116 0.3617 532POPC H15S43306 3.958 1.364 7.702 0.8632 0.3532 -1.1121 532POPC C21643307 3.921 1.252 7.513 0.2057 -0.0317 0.6541 532POPC H16R43308 3.823 1.301 7.529 0.6160 0.8078 0.6471 532POPC 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713POPC H12A67482 9.584 2.036 5.459 0.4793 -0.5294 1.6531 713POPC H12B67483 9.459 2.135 5.505 -0.0728 0.0875 0.4681 713POPC C1367484 9.559 1.825 5.586 0.3307 0.1481 -0.6840 713POPC H13A67485 9.506 1.751 5.529 0.8551 1.6604 -3.2723 713POPC H13B67486 9.640 1.849 5.518 -0.5582 1.3660 -1.3644 713POPC H13C67487 9.598 1.775 5.674 -1.0160 1.5658 0.8050 713POPC C1467488 9.557 2.033 5.709 0.4816 0.1884 -0.2271 713POPC H14A67489 9.497 2.118 5.741 -0.2057 -0.1267 -0.6456 713POPC H14B67490 9.581 1.972 5.794 1.2728 0.3811 -0.3067 713POPC H14C67491 9.646 2.080 5.671 0.8826 1.0891 1.7433 713POPC C1567492 9.346 1.916 5.661 0.6229 0.2406 -0.2192 713POPC H15A67493 9.293 2.009 5.678 -0.3834 -0.5672 1.2497 713POPC H15B67494 9.359 1.858 5.751 -0.3138 0.5469 0.1195 713POPC H15C67495 9.300 1.855 5.585 0.4664 -0.2840 0.2899 713POPC C1167496 9.392 1.982 5.365 0.9758 0.4278 0.4331 713POPC H11A67497 9.393 1.871 5.363 0.7733 0.4186 0.6729 713POPC H11B67498 9.419 2.030 5.269 -2.2045 2.8403 0.5574 713POPC P67499 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H16Z70695 8.437 11.976 7.453 -0.2663 -1.0271 -1.9674 737POPC N70696 5.440 12.078 5.557 -0.3321 -0.3849 0.2791 737POPC C1270697 5.320 12.112 5.639 0.1051 0.0033 0.7857 737POPC H12A70698 5.350 0.016 5.739 -1.9389 2.2743 0.8487 737POPC H12B70699 5.255 12.026 5.652 -1.8491 1.1353 -0.9151 737POPC C1370700 5.500 11.944 5.593 -0.1002 0.0282 -0.3624 737POPC H13A70701 5.598 11.950 5.549 0.7765 -2.0222 1.1478 737POPC H13B70702 5.508 11.952 5.701 0.7814 1.3699 -0.5013 737POPC H13C70703 5.443 11.860 5.558 -0.1315 0.1976 -0.7228 737POPC C1470704 5.416 12.073 5.409 0.4180 0.7054 -0.4473 737POPC H14A70705 5.357 11.986 5.385 -1.6023 0.7463 3.4917 737POPC H14B70706 5.349 0.028 5.378 -1.4171 -0.4326 0.4220 737POPC H14C70707 5.506 12.069 5.350 0.2848 -1.4719 -0.5814 737POPC C1570708 5.536 0.071 5.573 0.4005 0.0744 -0.1161 737POPC H15A70709 5.568 0.076 5.676 -1.4174 -0.8780 0.5356 737POPC H15B70710 5.486 0.163 5.549 0.6842 0.3683 0.3994 737POPC H15C70711 5.623 0.063 5.509 0.1277 1.2087 -0.6428 737POPC C1170712 5.227 0.100 5.574 0.0138 0.0115 -0.9708 737POPC H11A70713 5.138 0.116 5.639 1.4112 1.2765 0.7201 737POPC H11B70714 5.185 0.052 5.483 -0.0876 -0.6949 -0.5578 737POPC P70715 5.215 0.332 5.465 -0.0221 -0.1262 0.0608 737POPC O1370716 5.122 0.269 5.376 0.0200 -0.0713 -0.0499 737POPC O1470717 5.302 0.435 5.407 -0.0397 -0.3258 0.7839 737POPC O1270718 5.292 0.222 5.542 0.1919 -0.1427 0.2070 737POPC O1170719 5.136 0.401 5.582 -0.3164 -1.2325 -0.0229 737POPC C170720 5.196 0.512 5.663 -0.2410 -0.5810 -0.0426 737POPC HA70721 5.114 0.576 5.701 -0.1258 0.0204 -0.7665 737POPC HB70722 5.260 0.583 5.605 0.0167 -0.9015 -0.1535 737POPC C270723 5.277 0.447 5.778 -0.8676 -0.2245 0.1965 737POPC HS70724 5.362 0.386 5.741 0.2140 -0.3295 2.6755 737POPC O2170725 5.189 0.364 5.853 -0.8736 -0.0358 0.2375 737POPC C2170726 5.247 0.267 5.923 -0.3547 -0.1468 -0.1512 737POPC O2270727 5.362 0.230 5.906 0.0416 0.0096 0.1467 737POPC C2270728 5.133 0.198 6.001 0.2296 0.4786 -0.5073 737POPC H2R70729 5.036 0.228 5.957 -0.5324 -0.7915 0.2764 737POPC H2S70730 5.131 0.243 6.102 1.1821 -0.5110 -0.0318 737POPC C370731 5.328 0.556 5.874 0.7895 -0.0317 0.5884 737POPC HX70732 5.240 0.604 5.922 0.6354 3.3469 -2.6251 737POPC HY70733 5.388 0.623 5.809 -1.3208 2.7185 1.2998 737POPC O3170734 5.402 0.494 5.981 -0.5205 0.0620 -0.4494 737POPC C3170735 5.485 0.563 6.058 0.8195 -0.9292 0.1947 737POPC O3270736 5.512 0.678 6.045 -0.1810 -0.3992 -0.0417 737POPC C3270737 5.545 0.470 6.166 -0.0460 -0.3431 0.0818 737POPC H2X70738 5.655 0.486 6.169 0.1428 -1.6566 0.9672 737POPC H2Y70739 5.525 0.368 6.128 0.0554 -0.0101 -0.8812 737POPC C2370740 5.145 0.041 5.996 -0.1133 0.3162 0.0087 737POPC H3R70741 5.143 0.010 5.889 0.3530 -1.5313 0.4994 737POPC H3S70742 5.048 0.001 6.035 0.9061 -1.4149 0.8912 737POPC C2470743 5.255 12.109 6.084 -0.3645 0.8785 0.7528 737POPC H4R70744 5.354 0.010 6.042 0.2224 -0.1292 1.4766 737POPC H4S70745 5.273 11.999 6.081 1.7692 1.1830 0.7364 737POPC C2570746 5.260 0.026 6.231 0.8602 0.3231 0.4019 737POPC H5R70747 5.306 0.127 6.243 0.5819 0.4827 0.1457 737POPC H5S70748 5.332 12.082 6.281 -1.2022 -2.8433 -0.5886 737POPC C2670749 5.126 0.025 6.312 0.0402 -0.2920 -0.7205 737POPC H6R70750 5.080 12.048 6.298 -0.7681 -0.0902 0.3867 737POPC H6S70751 5.058 0.107 6.279 0.7827 0.0735 -1.3894 737POPC C2770752 5.150 0.039 6.465 -0.3317 0.0727 -0.4539 737POPC H7R70753 5.184 0.142 6.489 1.5096 -0.1871 -1.7499 737POPC H7S70754 5.231 12.095 6.499 0.6826 1.7936 0.7341 737POPC C2870755 5.022 0.006 6.543 -0.0519 -0.0089 -0.6113 737POPC H8R70756 4.996 12.025 6.518 1.8642 -0.5637 -0.3992 737POPC H8S70757 4.934 0.065 6.509 -0.7493 -0.1031 0.9388 737POPC C2970758 5.054 0.023 6.683 0.1932 -0.1908 -1.1701 737POPC H9170759 5.159 0.014 6.713 -0.1581 0.3863 0.3669 737POPC C21070760 4.960 0.042 6.781 0.2135 0.0646 -1.0501 737POPC H10170761 5.000 0.054 6.883 2.1384 -1.3715 -1.5933 737POPC C21170762 4.805 0.055 6.767 0.4866 -0.3219 -0.3532 737POPC H11R70763 4.763 0.003 6.678 -1.7297 0.8046 -0.0326 737POPC H11S70764 4.772 0.160 6.751 1.6740 -0.0349 -1.0731 737POPC C21270765 4.722 12.117 6.889 0.2506 -1.2334 -0.3311 737POPC H12R70766 4.773 12.022 6.918 -0.0138 -0.8614 1.4475 737POPC H12S70767 4.629 12.074 6.845 0.3512 -1.6916 -0.1121 737POPC C21370768 4.708 0.090 7.003 0.5744 -0.4551 0.5931 737POPC H13R70769 4.642 0.175 6.978 1.1064 0.1055 1.0713 737POPC H13S70770 4.808 0.116 7.045 -0.4277 -1.3850 3.8267 737POPC C21470771 4.636 0.029 7.123 -0.5071 0.1610 -0.0258 737POPC H14R70772 4.692 12.064 7.159 1.5744 1.5508 0.3429 737POPC H14S70773 4.531 0.007 7.094 -1.2181 0.2293 2.2556 737POPC C21570774 4.619 0.135 7.240 -0.2500 0.1187 0.1464 737POPC H15R70775 4.577 0.073 7.322 1.4856 1.3185 2.0264 737POPC H15S70776 4.542 0.208 7.207 0.7625 1.6369 1.0699 737POPC C21670777 4.758 0.185 7.289 0.3031 0.4827 -0.3068 737POPC H16R70778 4.743 0.265 7.364 -0.2140 2.4705 -2.4162 737POPC H16S70779 4.818 0.232 7.208 -0.3328 -1.9930 -2.3544 737POPC C21770780 4.844 0.077 7.359 0.3578 0.2716 -0.3121 737POPC H17R70781 4.899 0.022 7.280 1.5926 -1.2014 1.4802 737POPC H17S70782 4.792 0.005 7.425 -0.1930 0.1227 -0.8972 737POPC C21870783 4.948 0.157 7.444 -0.2293 0.8896 -0.2509 737POPC H18R70784 4.903 0.212 7.530 -0.7578 -1.9730 1.4678 737POPC H18S70785 4.983 0.233 7.372 -1.1668 -0.4751 -2.2646 737POPC H18T70786 5.025 0.084 7.476 -2.9352 -1.4084 1.6501 737POPC C3370787 5.498 0.507 6.307 -0.0713 0.1038 0.5088 737POPC H3X70788 5.522 0.420 6.372 0.6269 0.3819 0.6406 737POPC H3Y70789 5.388 0.522 6.313 -0.1888 -0.8015 0.9653 737POPC C3470790 5.566 0.634 6.366 -0.4712 -0.1528 -0.4709 737POPC H4X70791 5.541 0.725 6.308 1.0045 0.4417 -0.2116 737POPC H4Y70792 5.677 0.622 6.371 -0.7109 -2.6114 0.8114 737POPC C3570793 5.539 0.659 6.517 -0.3229 0.0009 1.0490 737POPC H5X70794 5.587 0.571 6.565 -1.5828 -2.1548 -1.4323 737POPC H5Y70795 5.431 0.649 6.538 -0.4037 0.9837 1.1725 737POPC C3670796 5.587 0.794 6.567 -0.5370 0.3246 0.5634 737POPC H6X70797 5.560 0.872 6.493 3.3707 2.2164 0.8593 737POPC H6Y70798 5.698 0.802 6.571 -0.5828 2.6771 -0.8797 737POPC C3770799 5.512 0.824 6.697 0.2809 0.8544 -0.6781 737POPC H7X70800 5.405 0.803 6.676 0.4509 0.2142 -0.9524 737POPC H7Y70801 5.538 0.930 6.718 -1.5162 0.8503 1.9944 737POPC C3870802 5.559 0.737 6.816 0.0807 0.2635 -0.1632 737POPC H8X70803 5.670 0.748 6.812 0.4945 -3.1946 -1.3232 737POPC H8Y70804 5.551 0.635 6.772 0.8647 0.1506 -0.0684 737POPC C3970805 5.506 0.760 6.955 0.0895 -0.0420 -0.2370 737POPC H9X70806 5.402 0.721 6.963 0.0886 -0.0722 -0.3991 737POPC H9Y70807 5.501 0.870 6.967 1.0845 0.1216 -1.2073 737POPC C31070808 5.585 0.703 7.072 0.4076 0.2870 -0.7929 737POPC H10X70809 5.695 0.716 7.061 1.3221 -1.0482 4.3421 737POPC H10Y70810 5.564 0.596 7.095 -2.1874 0.9444 0.1690 737POPC C31170811 5.547 0.780 7.203 -0.3981 0.4758 0.6398 737POPC H11X70812 5.444 0.742 7.220 0.5370 -2.6185 0.0199 737POPC H11Y70813 5.528 0.888 7.184 -1.8763 -0.1067 -1.6604 737POPC C31270814 5.628 0.737 7.326 0.0935 -0.2291 0.3289 737POPC H12X70815 5.736 0.757 7.308 -0.0580 1.4628 1.1277 737POPC H12Y70816 5.627 0.626 7.324 1.7524 -0.2640 -0.4565 737POPC C31370817 5.570 0.781 7.464 -0.9004 -0.3358 -0.0937 737POPC H13X70818 5.636 0.730 7.538 1.4120 1.1572 -1.0258 737POPC H13Y70819 5.467 0.752 7.493 0.6662 -3.9674 2.8179 737POPC C31470820 5.586 0.938 7.482 -0.5780 0.4298 0.2335 737POPC H14X70821 5.538 0.983 7.393 -0.5817 0.6718 0.3557 737POPC H14Y70822 5.695 0.958 7.480 -0.2755 -1.1501 -0.1569 737POPC C31570823 5.526 0.989 7.610 -0.0000 -0.3534 0.5333 737POPC H15X70824 5.519 0.907 7.685 -0.7964 -0.6096 0.1853 737POPC H15Y70825 5.425 1.029 7.587 0.4656 -0.6500 -2.3294 737POPC C31670826 5.610 1.096 7.666 -0.6400 0.4215 -0.3262 737POPC H16X70827 5.562 1.142 7.756 -1.3850 -1.5695 0.3457 737POPC H16Y70828 5.627 1.173 7.588 -0.4318 -0.7795 -1.4865 737POPC H16Z70829 5.702 1.046 7.701 -0.1969 1.4539 0.0071 738POPC N70830 0.466 11.218 5.474 0.5040 0.2129 0.6649 738POPC C1270831 0.367 11.184 5.587 0.2337 -1.3765 -0.8391 738POPC H12A70832 0.375 11.077 5.599 -0.2447 -1.6097 -2.4303 738POPC H12B70833 0.268 11.202 5.547 0.5315 1.0349 -0.6622 738POPC C1370834 0.603 11.172 5.522 -0.3214 0.3045 0.2957 738POPC H13A70835 0.677 11.185 5.445 -0.6634 1.3108 0.1220 738POPC H13B70836 0.640 11.215 5.614 -0.5876 0.1928 0.4561 738POPC H13C70837 0.596 11.065 5.535 0.3142 0.1745 -0.3607 738POPC C1470838 0.438 11.136 5.346 0.2573 -0.3507 -0.0156 738POPC H14A70839 0.494 11.166 5.258 -1.9847 -1.4773 -1.9686 738POPC H14B70840 0.459 11.031 5.356 1.1152 -0.4368 -2.1440 738POPC H14C70841 0.333 11.147 5.324 0.4390 -1.7812 -1.8079 738POPC C1570842 0.475 11.361 5.439 0.0129 -0.0560 0.2267 738POPC H15A70843 0.458 11.413 5.532 3.5351 0.4530 0.7232 738POPC H15B70844 0.401 11.389 5.365 0.4994 -0.1647 -0.3086 738POPC H15C70845 0.571 11.402 5.411 0.6815 -1.6937 0.0255 738POPC C1170846 0.395 11.260 5.726 0.0463 -0.0575 -0.3429 738POPC H11A70847 0.487 11.220 5.774 0.1380 1.7898 1.1441 738POPC H11B70848 0.314 11.223 5.793 -0.7518 0.3967 -1.0439 738POPC P70849 0.253 11.486 5.717 -0.2208 0.2217 -0.3742 738POPC O1370850 0.142 11.413 5.650 -0.2417 -0.3227 -0.4974 738POPC O1470851 0.282 11.622 5.666 -0.2090 -0.1029 -0.1337 738POPC O1270852 0.390 11.400 5.708 -0.3593 -0.1370 0.4289 738POPC O1170853 0.223 11.505 5.870 0.2216 0.0325 0.1072 738POPC C170854 0.329 11.537 5.964 0.1154 0.0412 -0.2877 738POPC HA70855 0.419 11.475 5.944 0.5827 0.2802 1.0048 738POPC HB70856 0.297 11.519 6.069 1.7372 -1.6773 -0.0429 738POPC C270857 0.360 11.685 5.963 0.1884 0.1501 -0.0089 738POPC HS70858 0.423 11.708 5.874 2.5614 0.8850 1.7634 738POPC O2170859 0.432 11.711 6.085 -0.0400 0.1502 0.3080 738POPC C2170860 0.505 11.825 6.078 -0.1588 0.4181 -0.3202 738POPC O2270861 0.507 11.899 5.978 -0.0049 0.6866 -0.0230 738POPC C2270862 0.594 11.848 6.205 0.0893 -0.1062 0.5091 738POPC H2R70863 0.698 11.830 6.171 -0.0152 0.3819 -0.0979 738POPC H2S70864 0.578 11.774 6.286 0.4464 -1.3871 -0.5576 738POPC C370865 0.229 11.770 5.948 0.4884 -0.6211 0.0970 738POPC HX70866 0.185 11.769 5.845 -0.1636 -0.7555 0.3731 738POPC HY70867 0.259 11.877 5.945 1.0089 -0.7721 -0.4657 738POPC O3170868 0.128 11.743 6.046 0.1651 -0.9260 0.1841 738POPC C3170869 0.122 11.842 6.143 -0.4112 0.3419 -0.7698 738POPC O3270870 0.207 11.925 6.167 0.3584 0.1519 0.6731 738POPC C3270871 0.001 11.829 6.229 0.2176 0.9904 -0.9663 738POPC H2X70872 12.119 11.731 6.282 0.5357 1.0203 -0.8772 738POPC H2Y70873 12.031 11.831 6.169 -1.1969 -0.9245 1.0028 738POPC C2370874 0.579 11.998 6.249 -0.0150 -0.1321 0.6046 738POPC H3R70875 0.583 12.059 6.156 1.2641 -0.7048 0.2503 738POPC H3S70876 0.670 12.027 6.305 -0.6704 2.1372 0.6046 738POPC C2470877 0.460 12.031 6.339 0.7422 -0.3482 0.0885 738POPC H4R70878 0.427 11.944 6.400 -0.9498 0.8237 0.9441 738POPC H4S70879 0.365 12.061 6.289 1.2577 2.3750 0.6154 738POPC C2570880 0.487 0.034 6.427 -0.7610 0.5763 -0.2956 738POPC H5R70881 0.501 0.115 6.351 0.8318 -0.7665 -1.5060 738POPC H5S70882 0.584 0.034 6.481 -0.1758 0.5662 -1.3262 738POPC C2670883 0.374 0.065 6.538 -0.5721 -0.0141 0.3884 738POPC H6R70884 0.368 12.095 6.598 2.0618 -0.6067 -0.1184 738POPC H6S70885 0.275 0.087 6.493 0.7858 1.3981 -2.1267 738POPC C2770886 0.399 0.186 6.630 0.2986 0.1938 -0.6463 738POPC H7R70887 0.385 0.281 6.574 -0.6514 -1.4776 -3.4533 738POPC H7S70888 0.506 0.181 6.659 0.7339 -1.7286 -2.3637 738POPC C2870889 0.304 0.177 6.759 0.3895 -0.6970 -0.1442 738POPC H8R70890 0.308 0.075 6.801 1.6822 -0.3622 0.5895 738POPC H8S70891 0.211 0.199 6.702 1.9894 -0.2824 -2.8217 738POPC C2970892 0.338 0.293 6.850 -0.6075 0.2088 0.8387 738POPC H9170893 0.440 0.334 6.846 -0.8892 1.2554 2.9171 738POPC C21070894 0.244 0.358 6.922 0.3447 0.6863 -0.4099 738POPC H10170895 0.272 0.445 6.982 2.7524 -0.4224 0.2073 738POPC C21170896 0.096 0.317 6.939 -0.1277 -0.5666 -1.1533 738POPC H11R70897 0.072 0.213 6.907 -0.3680 -1.0375 0.4517 738POPC H11S70898 0.040 0.389 6.876 1.0687 0.9010 -0.5893 738POPC C21270899 0.063 0.338 7.088 0.5796 0.0282 -0.5354 738POPC H12R70900 0.073 0.442 7.125 -3.2325 -0.1186 1.4688 738POPC H12S70901 0.125 0.268 7.147 1.6523 0.5851 -0.9843 738POPC C21370902 12.035 0.303 7.109 -0.3792 -0.2504 0.2899 738POPC H13R70903 12.024 0.198 7.072 0.4602 -0.2242 -0.0484 738POPC H13S70904 11.985 0.377 7.043 0.5929 -0.9637 -1.2880 738POPC C21470905 11.997 0.302 7.257 -0.4462 -0.6813 -0.3620 738POPC H14R70906 11.976 0.407 7.286 -1.6741 -0.9774 -0.1115 738POPC H14S70907 12.089 0.255 7.299 -0.3777 -0.8558 -0.7036 738POPC C21570908 11.874 0.211 7.282 -0.2415 0.9309 -0.0948 738POPC H15R70909 11.896 0.105 7.304 -0.1922 1.1057 0.7224 738POPC H15S70910 11.821 0.207 7.184 0.6958 2.2435 -0.6993 738POPC C21670911 11.775 0.255 7.392 0.3345 -0.1315 -0.6276 738POPC H16R70912 11.841 0.283 7.477 0.5145 0.6340 -1.0159 738POPC H16S70913 11.710 0.171 7.425 0.4147 -0.3988 -1.1455 738POPC C21770914 11.694 0.378 7.363 -0.5520 0.0671 -0.4675 738POPC H17R70915 11.632 0.358 7.273 -0.3916 -0.7332 -0.4032 738POPC H17S70916 11.756 0.465 7.332 0.8204 -1.0368 -0.8792 738POPC C21870917 11.597 0.430 7.470 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6.665 0.3658 0.7787 -0.8428 758POPC H7Y73615 0.436 10.353 6.663 -0.3446 0.9698 0.5335 758POPC C3873616 0.347 10.291 6.853 0.5021 0.3525 -0.5366 758POPC H8X73617 0.424 10.261 6.927 -0.8791 -0.3501 0.6844 758POPC H8Y73618 0.257 10.230 6.877 -0.8492 2.4554 0.0315 758POPC C3973619 0.313 10.436 6.879 0.5728 0.1659 -0.1940 758POPC H9X73620 0.224 10.469 6.821 -0.3872 -1.6100 0.1612 758POPC H9Y73621 0.395 10.501 6.844 1.2433 -1.0714 -0.9960 758POPC C31073622 0.284 10.466 7.021 0.4839 -0.4905 -0.6147 758POPC H10X73623 0.375 10.457 7.084 -0.3938 -0.4538 0.7039 758POPC H10Y73624 0.198 10.406 7.059 1.2998 -0.2875 1.6840 758POPC C31173625 0.238 10.618 7.031 0.1392 -0.7825 0.0718 758POPC H11X73626 0.159 10.623 6.953 3.2401 -1.5895 -3.3779 758POPC H11Y73627 0.322 10.685 7.003 0.3895 -0.7716 0.8335 758POPC C31273628 0.190 10.645 7.180 0.0106 -0.2357 0.1290 758POPC H12X73629 0.283 10.662 7.238 1.5682 0.6445 -2.4877 758POPC H12Y73630 0.142 10.553 7.221 3.1193 -0.9610 2.4724 758POPC C31373631 0.102 10.775 7.184 -0.4036 0.4726 -0.4289 758POPC H13X73632 0.015 10.788 7.116 0.8591 -0.4467 -2.2874 758POPC H13Y73633 0.178 10.844 7.143 -0.9446 1.6856 0.5057 758POPC C31473634 0.078 10.817 7.326 -0.3473 0.3457 0.1378 758POPC H14X73635 0.165 10.799 7.393 0.7033 2.6385 -0.4836 758POPC H14Y73636 12.115 10.767 7.373 -0.3407 -0.8341 -1.0576 758POPC C31573637 0.053 10.963 7.329 -0.5988 -0.1181 -0.7401 758POPC H15X73638 12.078 10.980 7.281 -0.5878 -1.1865 -1.1630 758POPC H15Y73639 0.131 11.024 7.278 0.6190 0.3791 1.6015 758POPC C31673640 0.054 11.019 7.468 -0.0912 -0.3934 0.1157 758POPC H16X73641 0.005 11.119 7.462 -0.6955 -0.6704 0.3151 758POPC H16Y73642 0.153 11.012 7.517 0.0001 -3.0165 -0.3354 758POPC H16Z73643 12.112 10.969 7.543 0.5791 1.2304 1.8610 759POPC N73644 1.310 10.872 5.642 -0.3878 0.3167 -0.2349 759POPC C1273645 1.256 10.937 5.763 -0.8715 -0.3222 -0.2764 759POPC H12A73646 1.337 10.993 5.808 0.9604 -2.3221 -0.9057 759POPC H12B73647 1.230 10.865 5.839 1.0303 -1.7119 -0.8427 759POPC C1373648 1.346 10.964 5.533 0.2627 0.7685 -0.1581 759POPC H13A73649 1.438 11.016 5.556 2.5272 -1.8288 -2.5896 759POPC H13B73650 1.378 10.910 5.445 -0.7126 -1.0919 0.5712 759POPC H13C73651 1.259 11.025 5.515 -1.2610 -1.3101 -0.1222 759POPC C1473652 1.434 10.795 5.681 0.0852 0.2246 -0.2087 759POPC H14A73653 1.502 10.870 5.718 -0.9536 1.6447 -1.0705 759POPC H14B73654 1.416 10.729 5.765 -0.5597 2.2177 1.2981 759POPC H14C73655 1.469 10.743 5.594 -2.1669 -0.4407 -0.7981 759POPC C1573656 1.211 10.776 5.586 -0.3393 0.4746 -0.4305 759POPC H15A73657 1.255 10.723 5.502 -0.4896 2.2500 -1.6966 759POPC H15B73658 1.119 10.827 5.561 0.7124 2.9978 0.4890 759POPC H15C73659 1.194 10.693 5.653 -0.5196 0.9156 0.0755 759POPC C1173660 1.132 11.027 5.746 0.3436 -0.8663 0.5759 759POPC H11A73661 1.152 11.097 5.662 -0.5295 -0.3061 0.8239 759POPC H11B73662 1.126 11.075 5.846 -0.0797 1.4992 -0.5059 759POPC P73663 0.956 10.840 5.817 -0.4549 -0.2208 0.3204 759POPC O1373664 1.066 10.767 5.880 0.1928 0.0112 -0.5137 759POPC O1473665 0.852 10.766 5.740 -0.2990 -0.1024 0.2323 759POPC O1273666 1.013 10.958 5.714 0.4261 1.0573 0.5503 759POPC O1173667 0.885 10.933 5.919 -0.2682 0.2413 0.0431 759POPC C173668 0.797 11.034 5.886 0.0508 0.0242 0.0458 759POPC HA73669 0.755 11.017 5.785 -0.1936 -1.6950 0.4002 759POPC HB73670 0.850 11.132 5.888 -0.2573 0.5298 -4.5897 759POPC C273671 0.668 11.030 5.972 -0.2506 -0.1746 -0.5335 759POPC HS73672 0.590 11.093 5.923 1.3080 1.7331 -0.7057 759POPC O2173673 0.697 11.081 6.097 0.0868 0.0452 -0.1623 759POPC C2173674 0.695 11.214 6.108 0.3898 -0.1669 0.1417 759POPC O2273675 0.669 11.290 6.015 -0.0948 0.3084 0.5758 759POPC C2273676 0.720 11.265 6.251 0.3945 -0.4543 -0.7930 759POPC H2R73677 0.828 11.253 6.274 -0.1004 -2.2125 0.8405 759POPC H2S73678 0.658 11.207 6.323 -0.6804 -0.6538 -1.8486 759POPC C373679 0.620 10.882 5.993 0.1841 0.6928 0.1707 759POPC HX73680 0.697 10.823 6.047 1.3360 2.1265 0.1556 759POPC HY73681 0.592 10.845 5.892 -1.5507 2.2791 0.0110 759POPC O3173682 0.503 10.881 6.077 -0.6343 -0.7935 -0.0166 759POPC C3173683 0.389 10.917 6.024 -0.4113 0.6081 0.5217 759POPC O3273684 0.377 10.941 5.906 -0.1117 0.1188 0.2784 759POPC C3273685 0.293 10.927 6.140 -0.0832 0.9660 -0.4096 759POPC H2X73686 0.348 10.922 6.237 1.0878 -0.2419 -1.1057 759POPC H2Y73687 0.243 10.828 6.141 -0.6382 1.2331 0.9253 759POPC C2373688 0.676 11.412 6.251 -0.4732 0.0036 0.4693 759POPC H3R73689 0.572 11.426 6.216 -0.4646 -1.1904 -0.0704 759POPC H3S73690 0.754 11.468 6.194 3.0695 -2.7931 2.1471 759POPC C2473691 0.674 11.472 6.397 0.5538 0.1536 0.4274 759POPC H4R73692 0.707 11.578 6.391 -1.0705 0.6718 0.1917 759POPC H4S73693 0.750 11.421 6.460 -1.1403 -2.4836 0.5064 759POPC C2573694 0.538 11.465 6.468 0.1402 -0.0116 0.3725 759POPC H5R73695 0.510 11.358 6.480 0.6192 -0.1420 0.3571 759POPC H5S73696 0.454 11.508 6.408 1.1886 1.1264 -0.3264 759POPC C2673697 0.533 11.526 6.611 -0.1570 -0.7123 -0.3513 759POPC H6R73698 0.608 11.500 6.689 0.8651 0.5010 -0.9059 759POPC H6S73699 0.436 11.499 6.658 0.2198 -0.0841 0.8311 759POPC C2773700 0.522 11.681 6.623 0.0454 -0.0239 -0.1842 759POPC H7R73701 0.481 11.691 6.726 2.8760 -1.0488 1.1675 759POPC H7S73702 0.454 11.715 6.543 0.5130 -1.3459 -1.1690 759POPC C2873703 0.656 11.761 6.612 -0.3591 -0.3469 0.0063 759POPC H8R73704 0.682 11.762 6.504 0.8134 -1.0830 0.2642 759POPC H8S73705 0.740 11.703 6.657 0.3651 -2.4079 -3.6096 759POPC C2973706 0.636 11.900 6.664 -0.9029 0.6276 0.2827 759POPC H9173707 0.619 11.969 6.579 2.4047 1.0555 -0.1719 759POPC C21073708 0.636 11.956 6.789 0.5116 0.1389 0.0207 759POPC H10173709 0.613 12.062 6.809 -1.7231 -0.4732 1.0419 759POPC C21173710 0.671 11.881 6.909 0.3498 0.1312 -0.4969 759POPC H11R73711 0.781 11.887 6.918 0.8872 -1.7147 -3.9841 759POPC H11S73712 0.665 11.772 6.892 0.0815 0.0583 0.0476 759POPC C21273713 0.595 11.908 7.040 0.1635 0.2469 -0.2408 759POPC H12R73714 0.486 11.889 7.028 0.0123 -0.1850 1.5081 759POPC H12S73715 0.607 12.007 7.087 0.1833 0.4986 -0.7691 759POPC C21373716 0.635 11.810 7.148 -0.3579 0.1910 0.0906 759POPC H13R73717 0.571 11.822 7.237 0.0732 -1.1234 0.5960 759POPC H13S73718 0.739 11.834 7.178 -0.8646 2.5419 0.1833 759POPC C21473719 0.621 11.660 7.106 -0.5794 -0.6797 0.3321 759POPC H14R73720 0.700 11.641 7.030 -1.5356 1.4232 -1.2983 759POPC H14S73721 0.528 11.639 7.050 -0.1348 -0.4950 -0.4908 759POPC C21573722 0.632 11.556 7.220 -0.3189 0.2657 0.4183 759POPC H15R73723 0.701 11.600 7.295 -1.8111 -0.6382 2.3935 759POPC H15S73724 0.671 11.459 7.182 -1.1589 0.5358 -1.2108 759POPC C21673725 0.497 11.531 7.292 0.2175 0.9654 0.1153 759POPC H16R73726 0.421 11.478 7.231 2.2641 0.2941 -1.9717 759POPC H16S73727 0.453 11.632 7.305 -2.1643 -0.0751 0.7441 759POPC C21773728 0.514 11.451 7.422 -0.3465 -0.3635 0.1850 759POPC H17R73729 0.600 11.381 7.428 -0.0797 0.0722 2.3761 759POPC H17S73730 0.419 11.397 7.437 -0.4263 -0.2641 0.0348 759POPC C21873731 0.538 11.546 7.541 0.5904 0.7085 0.3578 759POPC H18R73732 0.627 11.608 7.516 0.0257 1.7001 0.7773 759POPC H18S73733 0.555 11.485 7.632 -0.0759 1.1858 0.8055 759POPC H18T73734 0.455 11.617 7.560 -0.6692 -0.7826 0.6507 759POPC C3373735 0.192 11.043 6.135 1.2960 -0.5587 -0.0751 759POPC H3X73736 0.116 11.026 6.215 0.6343 -1.4400 -0.8689 759POPC H3Y73737 0.138 11.039 6.038 0.9608 -1.1372 0.1259 759POPC C3473738 0.255 11.186 6.142 -0.5618 -0.1865 0.1383 759POPC H4X73739 0.182 11.267 6.121 0.4093 0.1622 -2.1357 759POPC H4Y73740 0.335 11.200 6.067 0.7674 0.6987 1.6344 759POPC C3573741 0.317 11.208 6.284 0.2597 0.2526 0.0181 759POPC H5X73742 0.354 11.311 6.297 0.5882 -0.0827 2.1167 759POPC H5Y73743 0.401 11.138 6.298 -1.1233 -1.9235 -1.7241 759POPC C3673744 0.221 11.200 6.400 0.1206 0.3236 0.5464 759POPC H6X73745 0.282 11.215 6.492 1.7447 1.6771 -0.6956 759POPC H6Y73746 0.171 11.103 6.420 -1.2750 1.0252 0.6069 759POPC C3773747 0.113 11.314 6.387 0.8485 -0.1959 0.4945 759POPC H7X73748 0.055 11.307 6.292 -0.1753 2.3723 0.8278 759POPC H7Y73749 0.169 11.411 6.385 0.2081 0.2215 1.8685 759POPC C3873750 0.025 11.329 6.509 -0.5854 -0.0411 0.1848 759POPC H8X73751 0.085 11.359 6.598 1.3502 -2.6164 -0.1396 759POPC H8Y73752 12.099 11.233 6.535 -0.7240 -0.2053 -0.6713 759POPC C3973753 12.050 11.440 6.485 0.5982 0.2382 0.7746 759POPC H9X73754 12.103 11.527 6.441 1.9420 -0.6908 0.4919 759POPC H9Y73755 12.005 11.466 6.583 -0.8667 0.9431 -0.0404 759POPC C31073756 11.924 11.405 6.393 -0.3054 -0.3834 0.1297 759POPC H10X73757 11.876 11.311 6.427 -0.1786 0.3402 2.4605 759POPC H10Y73758 11.950 11.377 6.289 -0.0610 1.0471 -0.2119 759POPC C31173759 11.841 11.522 6.392 0.3311 -0.4353 -0.2543 759POPC H11X73760 11.899 11.609 6.354 1.0565 -1.5953 -1.9365 759POPC H11Y73761 11.813 11.551 6.495 0.5332 -0.0809 -0.2982 759POPC C31273762 11.705 11.506 6.318 -0.0627 0.4091 -0.1388 759POPC H12X73763 11.636 11.427 6.356 -1.0181 0.7864 -1.0238 759POPC H12Y73764 11.726 11.472 6.214 0.6094 0.0526 0.1052 759POPC C31373765 11.618 11.635 6.314 -0.3661 0.2261 -0.0397 759POPC H13X73766 11.684 11.713 6.270 -1.9021 -0.2385 -3.5833 759POPC H13Y73767 11.574 11.662 6.412 -0.4238 1.2091 -0.3194 759POPC C31473768 11.486 11.623 6.232 -0.4165 -0.7290 -0.6091 759POPC H14X73769 11.418 11.536 6.251 -2.0182 0.7335 0.7832 759POPC H14Y73770 11.523 11.607 6.129 1.6689 0.8544 -0.1635 759POPC C31573771 11.401 11.754 6.226 0.0942 0.1428 0.6538 759POPC H15X73772 11.453 11.820 6.154 -0.8531 0.1757 -0.0276 759POPC H15Y73773 11.386 11.803 6.325 0.7548 -0.6821 1.1819 759POPC C31673774 11.257 11.715 6.176 0.2348 -0.2504 -0.2707 759POPC H16X73775 11.268 11.647 6.089 0.3830 0.6904 -1.0090 759POPC H16Y73776 11.218 11.800 6.117 -0.0460 0.7975 1.3559 759POPC H16Z73777 11.190 11.680 6.257 -2.2708 3.0931 -0.6599 760SOD SOD73778 7.481 2.587 11.924 0.1074 -0.5848 -0.2028 761SOD SOD73779 2.864 10.437 12.060 0.2824 -0.6968 0.1200 762SOD SOD73780 10.502 7.235 2.852 -0.0033 -0.1255 -0.2667 763SOD SOD73781 8.480 3.263 15.283 -0.7192 -0.0349 -0.0592 764SOD SOD73782 10.493 3.172 3.733 -0.0183 0.5254 -0.1437 765SOD SOD73783 0.896 2.021 12.254 -0.3794 -0.3866 0.2099 766SOD SOD73784 6.785 4.890 10.275 -0.1128 -0.6552 -0.0395 767SOD SOD73785 11.695 4.979 12.964 -0.0138 0.6406 0.3886 768SOD SOD73786 4.508 3.090 9.934 0.2733 0.4811 -0.3071 769SOD SOD73787 6.176 3.997 13.220 0.2807 -0.0263 -0.1618 770SOD SOD73788 10.524 11.434 0.750 -0.3314 -0.4765 -0.2145 771SOD SOD73789 6.455 9.472 2.096 -0.3052 0.4850 0.0805 772SOD SOD73790 9.667 6.980 0.887 0.2803 0.1134 0.0840 773SOD SOD73791 6.831 2.997 0.408 0.4782 0.1192 0.2863 774SOD SOD73792 2.070 3.978 12.079 -0.2667 -0.0453 -0.1105 775SOD SOD73793 1.747 3.174 1.349 -0.2084 0.4425 -0.7664 776SOD SOD73794 11.945 3.991 2.555 -0.0539 0.5588 -0.2583 777SOD SOD73795 5.718 4.854 10.383 0.0015 0.1556 -0.1082 778SOD SOD73796 0.103 5.973 15.356 -0.0386 -0.0386 -0.6563 779SOD SOD73797 10.987 6.069 10.320 0.2476 -0.2166 0.0954 780SOD SOD73798 0.605 0.426 1.786 0.2441 0.0095 -0.0167 781SOD SOD73799 7.567 10.964 3.892 0.0920 0.0737 -0.2580 782SOD SOD73800 6.913 3.775 12.789 -0.4079 0.1752 -0.3042 783SOD SOD73801 12.031 8.601 1.822 0.0839 0.3094 0.1331 784SOD SOD73802 2.744 4.192 0.370 -0.2081 0.3916 -0.2720 785SOD SOD73803 5.287 4.596 14.251 0.2912 -0.1591 0.0691 786SOD SOD73804 11.847 6.287 2.916 -0.3239 0.0390 0.4689 787SOD SOD73805 9.554 0.238 10.745 -0.5391 -0.2589 -0.0889 788SOD SOD73806 6.577 0.521 2.258 -0.1358 0.4428 0.3120 789SOD SOD73807 1.908 6.445 2.630 -0.0133 -0.0365 0.5830 790SOD SOD73808 8.341 0.630 3.812 0.2612 -0.1076 -0.1216 791SOD SOD73809 9.375 2.969 15.030 -0.2516 0.6139 0.2592 792SOD SOD73810 5.475 10.452 3.971 0.5680 0.0275 -0.1863 793SOD SOD73811 11.001 2.000 11.625 -0.3442 -0.0581 0.2461 794SOD SOD73812 1.558 0.998 1.040 -0.5454 0.2452 0.2860 795SOD SOD73813 11.459 1.646 2.452 0.8812 0.2315 0.1417 796SOD SOD73814 7.016 2.721 2.290 0.0375 -0.0144 0.4003 797SOD SOD73815 7.493 2.935 9.446 -0.2507 -0.1993 -0.3212 798SOD SOD73816 1.793 1.214 15.400 0.3054 -0.0843 -0.3841 799SOD SOD73817 6.245 4.488 1.288 -0.7367 -0.2585 0.2456 800SOD SOD73818 3.179 3.300 15.014 0.6353 -0.5254 -0.8133 801SOD SOD73819 4.609 1.500 14.733 0.3145 0.0781 0.1868 802SOD SOD73820 10.747 10.335 12.642 -0.0499 -0.6228 -0.1937 803SOD SOD73821 7.270 11.272 0.972 0.2629 -0.0503 -0.2718 804SOD SOD73822 4.054 4.105 12.498 -0.6033 0.7024 -0.0856 805SOD SOD73823 11.441 3.245 14.953 0.1334 0.5662 0.0751 806SOD SOD73824 12.083 6.935 13.641 0.2610 0.2331 0.4038 807SOD SOD73825 8.757 5.000 0.308 0.6640 0.3271 -0.2088 808SOD SOD73826 6.994 2.202 3.284 0.3553 -0.3168 -0.0088 809SOD SOD73827 8.285 11.187 13.132 0.2145 0.5618 0.2212 810SOD SOD73828 2.629 2.023 3.512 -0.0154 -0.3248 0.1539 811SOD SOD73829 9.026 3.378 11.426 0.2343 0.0059 0.3505 812SOD SOD73830 10.923 2.438 5.482 0.0875 0.0417 -0.2591 813SOD SOD73831 4.659 0.656 10.195 -0.1951 -0.3746 0.2857 814SOD SOD73832 4.526 4.212 10.798 -0.3614 -0.4426 0.4606 815SOD SOD73833 8.007 9.131 12.304 -0.3931 -0.2803 -0.5861 816SOD SOD73834 1.571 2.377 4.444 0.0887 0.2622 -0.1654 817SOD SOD73835 9.568 1.319 0.546 -0.0287 -0.1334 -0.3172 818SOD SOD73836 8.764 11.263 0.844 -0.4935 0.4894 -0.0377 819SOD SOD73837 0.636 4.931 12.702 -0.2294 0.4976 -0.2039 820SOD SOD73838 3.483 8.342 15.347 -0.0597 -0.9127 0.4120 821SOD SOD73839 1.686 5.469 13.952 0.0760 0.4654 0.1988 822SOD SOD73840 5.796 11.473 4.398 -0.0059 1.1726 -0.4348 823SOD SOD73841 4.437 3.142 0.975 0.0786 0.0741 0.3848 824SOD SOD73842 11.320 7.014 3.425 -0.0493 0.2348 0.2209 825SOD SOD73843 8.454 6.002 10.831 -0.0888 0.0144 0.4799 826SOD SOD73844 9.973 0.349 11.983 0.4164 -0.2235 0.3757 827SOD SOD73845 11.355 11.829 11.550 -0.0974 -0.2069 -0.4024 828SOD SOD73846 8.138 11.625 14.937 0.5821 -0.8032 -0.1103 829SOD SOD73847 1.459 4.318 0.210 -0.5122 -0.1743 -0.3151 830SOD SOD73848 1.280 4.308 3.718 -0.2499 0.4864 0.0092 831SOD SOD73849 4.613 11.320 4.004 0.1469 -0.2855 0.1616 832SOD SOD73850 5.926 1.559 12.697 -0.3979 0.2817 -0.5155 833SOD SOD73851 10.405 6.355 3.678 -0.2958 0.2890 0.3350 834SOD SOD73852 0.725 0.461 4.586 0.1641 -0.1685 0.7669 835SOD SOD73853 2.638 7.737 13.702 -0.1516 0.4635 -0.0234 836SOD SOD73854 2.317 9.214 2.103 -0.1707 -0.2380 -0.3613 837SOD SOD73855 4.940 2.917 10.300 0.1698 -0.0624 0.3043 838SOD SOD73856 11.206 11.572 13.204 0.1524 0.1946 -0.0787 839SOD SOD73857 0.028 0.901 13.381 -0.4739 -0.2362 0.3223 840SOD SOD73858 5.535 8.554 12.290 0.0399 -0.0488 -0.1875 841SOD SOD73859 1.761 0.630 11.876 -0.5614 -0.2135 -0.7838 842SOD SOD73860 11.185 0.973 10.879 -0.0577 0.1170 -0.2430 843SOD SOD73861 0.360 11.988 2.000 -0.3293 0.0217 0.0668 844SOD SOD73862 2.126 1.014 3.225 -0.3850 -0.2110 0.5918 845SOD SOD73863 8.222 6.563 12.531 -0.1635 -0.4260 0.0327 846SOD SOD73864 9.447 5.148 11.569 -0.2636 0.6466 0.0065 847SOD SOD73865 0.678 11.459 14.638 0.0675 -0.0870 0.0268 848SOD SOD73866 10.695 0.231 10.102 0.1555 -0.2852 -0.3186 849SOD SOD73867 2.887 1.191 14.244 -0.0621 -0.0472 0.0533 850SOD SOD73868 11.312 9.348 13.642 0.1717 -0.1608 -0.9022 851SOD SOD73869 8.175 2.160 1.950 -0.0922 0.1231 -0.5697 852SOD SOD73870 9.156 7.587 15.260 -0.1886 -0.0344 0.1125 853SOD SOD73871 8.424 10.953 2.804 0.3127 -0.0207 -0.5588 854SOD SOD73872 3.934 7.791 1.670 0.2522 -0.4130 0.0424 855SOD SOD73873 9.491 10.802 5.618 -0.0881 -0.3322 -0.4653 856SOD SOD73874 11.975 5.684 6.086 -0.1625 0.0138 -0.4498 857SOD SOD73875 9.573 1.550 2.302 -0.4460 -0.2197 -0.4960 858SOD SOD73876 4.973 1.735 14.178 0.0264 -0.1540 -0.6323 859SOD SOD73877 8.733 3.442 14.015 0.3329 0.1225 -0.0247 860SOD SOD73878 10.320 5.314 12.396 0.0825 0.2521 0.0087 861SOD SOD73879 9.216 6.902 10.055 0.2334 -0.2861 0.3507 862SOD SOD73880 5.466 5.504 0.117 -0.8891 0.0887 0.0397 863SOD SOD73881 6.674 8.741 9.665 0.0165 0.6098 -0.4281 864SOD SOD73882 4.789 11.794 1.820 -0.2095 0.3513 -0.0377 865SOD SOD73883 3.428 11.916 1.324 0.0172 0.3551 -0.4699 866SOD SOD73884 5.148 11.940 12.768 0.2943 -0.3359 -0.2231 867SOD SOD73885 12.032 6.091 5.947 0.1679 -0.1254 0.1002 868SOD SOD73886 4.514 7.576 12.458 0.4552 0.0110 0.1378 869SOD SOD73887 4.102 6.813 2.123 0.1516 0.1293 -0.1739 870SOD SOD73888 3.435 3.490 11.614 0.3207 -0.2041 0.5598 871SOD SOD73889 10.925 1.446 13.618 -0.3514 -0.1632 0.1786 872SOD SOD73890 11.763 10.565 4.798 0.5419 0.1137 -0.2531 873SOD SOD73891 4.638 11.383 10.629 -0.1413 0.0165 -0.3104 874SOD SOD73892 11.541 3.660 2.913 0.0111 0.4954 -0.2119 875SOD SOD73893 9.769 7.255 3.510 0.0598 0.1053 0.2210 876SOD SOD73894 4.060 11.523 2.924 -0.4225 -0.0659 -0.0266 877SOD SOD73895 7.806 9.274 2.689 0.0924 0.3773 0.2119 878SOD SOD73896 7.827 0.676 14.743 -0.3309 -0.1119 -0.0516 879SOD SOD73897 0.007 2.557 1.401 0.5143 0.2347 0.2387 880SOD SOD73898 3.189 8.075 12.376 -0.4554 -0.2333 0.4430 881SOD SOD73899 5.595 1.244 10.870 -0.3207 0.3398 0.1780 882SOD SOD73900 10.112 8.774 0.079 -0.3621 0.0825 -0.0506 883SOD SOD73901 7.135 3.742 4.409 -0.3570 -0.1214 -0.0404 884SOD SOD73902 3.636 5.304 0.634 0.0917 -0.2401 0.5547 885SOD SOD73903 8.042 4.968 1.654 -0.6948 0.1224 -0.2767 886SOD SOD73904 10.788 5.050 0.821 -0.5780 -0.4764 -0.1586 887SOD SOD73905 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4.758 0.0517 0.3558 0.1315 1027CLA CLA74045 0.067 0.997 13.941 -0.4666 0.2673 0.2025 1028CLA CLA74046 0.475 4.508 10.691 0.2026 0.1315 0.1478 1029CLA CLA74047 1.360 1.738 2.393 -0.2576 -0.2443 -0.0054 1030CLA CLA74048 3.542 6.451 15.214 0.2876 0.0163 0.9396 1031CLA CLA74049 4.536 0.544 14.493 -0.3346 0.3838 0.2680 1032CLA CLA74050 9.563 4.661 11.961 -0.4394 -0.0719 0.1637 1033CLA CLA74051 3.498 7.952 11.154 0.2053 0.3536 -0.1245 1034CLA CLA74052 3.546 9.356 15.160 0.2276 0.0703 0.0688 1035CLA CLA74053 5.364 0.024 11.050 -0.1306 0.0397 0.2024 1036CLA CLA74054 7.407 5.307 14.862 -0.3353 0.2122 -0.2415 1037CLA CLA74055 6.421 11.553 3.674 0.1183 0.0090 0.0290 1038CLA CLA74056 5.479 4.005 11.470 0.4545 -0.0223 -0.0466 1039CLA CLA74057 8.109 11.989 1.010 -0.0886 0.5063 -0.3435 1040CLA CLA74058 3.307 2.586 3.662 0.2434 -0.0649 -0.0317 1041CLA CLA74059 1.086 9.709 2.392 -0.2648 0.2455 0.2352 1042CLA CLA74060 6.999 2.361 11.418 -0.2009 -0.1571 0.0263 1043CLA CLA74061 10.518 10.541 14.708 0.1076 -0.0540 -0.1812 1044CLA CLA74062 1.718 9.620 3.144 0.6697 -0.4828 -0.0871 1045CLA CLA74063 8.226 0.517 0.173 0.0389 -0.0025 0.0496 1046CLA CLA74064 3.519 4.655 12.813 -0.3571 -0.3753 0.0954 1047CLA CLA74065 10.404 1.016 11.752 0.4160 0.4645 -0.1819 1048CLA CLA74066 8.448 7.549 14.543 0.4444 -0.3993 0.0805 1049CLA CLA74067 6.597 4.601 12.989 0.1986 -0.1085 -0.1728 1050CLA CLA74068 0.898 8.559 5.298 -0.0004 0.2013 0.2870 1051CLA CLA74069 10.182 2.007 13.154 0.1727 0.0440 0.5070 1052CLA CLA74070 11.898 4.875 0.105 -0.1153 0.4698 -0.1419 1053CLA CLA74071 1.990 6.463 4.538 0.2946 0.0247 -0.0260 1054CLA CLA74072 7.373 0.686 14.588 -0.1106 -0.5349 0.5245 1055CLA CLA74073 10.112 3.120 1.185 -0.2383 0.1302 -0.1877 1056CLA CLA74074 11.355 11.265 12.286 0.3690 -0.5986 -0.3452 1057CLA CLA74075 0.294 5.519 12.505 -0.0801 0.0767 -0.9702 1058CLA CLA74076 9.414 7.288 13.339 0.2033 -0.5780 -0.3219 1059CLA CLA74077 7.383 1.311 12.433 0.0066 -0.4000 -0.3831 1060TIP3 OH274078 2.317 3.343 14.866 -0.5043 0.4575 -0.4508 1060TIP3 H174079 2.251 3.409 14.844 -1.2648 -0.0823 0.1413 1060TIP3 H274080 2.319 3.343 14.962 0.0849 0.1915 -0.4599 1061TIP3 OH274081 12.114 5.723 1.307 -0.1869 0.1093 -0.1391 1061TIP3 H174082 12.091 5.640 1.264 0.6979 -0.3902 0.3295 1061TIP3 H274083 0.010 5.699 1.397 1.6134 0.5617 -0.3681 1062TIP3 OH274084 0.119 11.154 12.905 -0.0260 -0.0885 -0.0757 1062TIP3 H174085 0.198 11.192 12.943 0.3198 -0.7744 -0.1050 1062TIP3 H274086 0.102 11.076 12.958 -0.8058 0.1707 0.0671 1063TIP3 OH274087 11.215 3.584 10.792 -0.3184 -0.0180 -0.0576 1063TIP3 H174088 11.274 3.532 10.847 -0.0820 1.0322 0.7050 1063TIP3 H274089 11.164 3.519 10.743 0.3697 -0.9533 0.4482 1064TIP3 OH274090 9.455 3.150 3.177 0.2666 0.9267 0.2682 1064TIP3 H174091 9.516 3.095 3.226 -0.3747 1.3040 1.5242 1064TIP3 H274092 9.493 3.155 3.089 0.3767 -1.4617 0.1066 1065TIP3 OH274093 1.227 9.665 10.942 0.4051 -0.5170 -0.1982 1065TIP3 H174094 1.237 9.623 11.027 -2.3133 1.2900 1.1596 1065TIP3 H274095 1.308 9.713 10.928 1.5187 -2.0971 0.5763 1066TIP3 OH274096 9.913 6.070 10.119 -0.1942 -0.4047 -0.1924 1066TIP3 H174097 9.859 6.147 10.134 0.4092 0.1222 -0.6307 1066TIP3 H274098 9.857 5.996 10.142 -0.5510 0.1892 0.9188 1067TIP3 OH274099 9.422 7.648 1.519 -0.1062 -0.7432 0.0146 1067TIP3 H174100 9.441 7.636 1.612 -0.6225 1.9442 0.5614 1067TIP3 H274101 9.452 7.737 1.500 -1.1686 -0.7763 -2.0657 1068TIP3 OH274102 6.660 3.960 14.919 -0.2365 0.3389 0.1215 1068TIP3 H174103 6.567 3.982 14.918 -0.8022 -1.8238 -1.3997 1068TIP3 H274104 6.686 3.962 14.827 1.4962 1.7798 0.5864 1069TIP3 OH274105 2.343 0.980 3.974 -0.4786 0.2573 -0.3805 1069TIP3 H174106 2.428 0.988 4.016 -1.5322 -1.0282 2.2298 1069TIP3 H274107 2.295 1.059 4.001 -1.6328 -1.2162 2.2262 1070TIP3 OH274108 9.834 2.038 14.188 -0.0604 -0.3235 0.0270 1070TIP3 H174109 9.767 1.970 14.180 -0.7243 0.0108 2.1394 1070TIP3 H274110 9.877 2.020 14.271 0.7242 1.0190 -0.0576 1071TIP3 OH274111 6.398 9.619 5.423 0.4685 -0.5270 0.4897 1071TIP3 H174112 6.427 9.528 5.434 1.5601 -0.5176 -1.6797 1071TIP3 H274113 6.472 9.663 5.381 -1.3665 0.3889 -2.0677 1072TIP3 OH274114 1.650 3.782 0.163 -0.1829 -0.0246 0.3363 1072TIP3 H174115 1.571 3.803 0.213 -0.7074 0.4827 -0.6720 1072TIP3 H274116 1.661 3.688 0.175 -0.9707 -0.1095 0.4617 1073TIP3 OH274117 1.597 8.217 5.962 -0.6125 0.6129 0.0242 1073TIP3 H174118 1.624 8.134 6.002 -2.4238 -0.7962 -1.4510 1073TIP3 H274119 1.672 8.244 5.909 -0.1602 -0.3409 0.1579 1074TIP3 OH274120 3.789 11.868 3.809 0.8624 0.6054 0.0800 1074TIP3 H174121 3.836 11.851 3.728 -0.7365 -0.4142 -0.6995 1074TIP3 H274122 3.701 11.893 3.781 -0.3076 -1.6208 1.4680 1075TIP3 OH274123 11.239 3.796 11.824 0.2847 -0.3041 0.2295 1075TIP3 H174124 11.299 3.746 11.880 -0.3111 -1.0649 0.2043 1075TIP3 H274125 11.257 3.888 11.846 0.8209 -0.5536 0.8774 1076TIP3 OH274126 6.905 10.484 3.960 -0.0179 -0.0354 -0.3082 1076TIP3 H174127 6.861 10.500 4.043 -2.0518 1.3386 -1.5741 1076TIP3 H274128 6.997 10.470 3.984 -0.5791 0.1011 2.1596 1077TIP3 OH274129 4.838 3.642 2.446 0.6366 -0.2570 0.2552 1077TIP3 H174130 4.768 3.708 2.443 -0.7041 -1.6611 -0.8452 1077TIP3 H274131 4.912 3.684 2.403 0.6622 1.4169 1.8123 1078TIP3 OH274132 5.022 11.670 11.345 -0.0226 -0.5803 0.3993 1078TIP3 H174133 4.947 11.659 11.288 -0.0465 -1.2036 0.5445 1078TIP3 H274134 5.097 11.672 11.286 -0.1660 0.2317 0.2411 1079TIP3 OH274135 1.327 5.734 14.118 0.3240 0.1845 0.1154 1079TIP3 H174136 1.338 5.690 14.034 0.1492 0.3365 0.0120 1079TIP3 H274137 1.233 5.747 14.127 0.2266 -0.8902 0.8821 1080TIP3 OH274138 9.722 8.479 0.852 -0.4046 -0.2799 0.3450 1080TIP3 H174139 9.682 8.394 0.836 0.3796 -0.5164 -0.4946 1080TIP3 H274140 9.672 8.540 0.797 1.9226 -0.9982 -2.9149 1081TIP3 OH274141 7.930 10.226 11.280 -0.0139 -1.0611 0.9262 1081TIP3 H174142 7.940 10.264 11.192 2.3437 -0.4784 1.3782 1081TIP3 H274143 7.916 10.133 11.264 -0.0965 -0.8948 -0.0673 1082TIP3 OH274144 4.257 9.351 1.106 0.0967 0.0761 0.1067 1082TIP3 H174145 4.215 9.369 1.021 -0.6956 -1.3483 0.1701 1082TIP3 H274146 4.271 9.438 1.144 -3.0357 0.6774 0.1659 1083TIP3 OH274147 3.293 2.948 2.668 -0.4401 -0.0414 -0.2937 1083TIP3 H174148 3.354 2.993 2.726 -0.8649 -1.6091 1.4792 1083TIP3 H274149 3.255 3.018 2.615 2.0092 1.1167 -0.6806 1084TIP3 OH274150 4.840 10.858 1.618 0.0474 -0.3238 0.0525 1084TIP3 H174151 4.801 10.825 1.700 2.8541 1.9131 2.4995 1084TIP3 H274152 4.781 10.928 1.590 -0.8065 -0.9369 0.2625 1085TIP3 OH274153 1.482 11.192 12.552 -0.2665 -0.3440 -0.4756 1085TIP3 H174154 1.445 11.121 12.606 -0.2618 0.1244 0.1555 1085TIP3 H274155 1.437 11.271 12.582 1.2666 0.2555 0.3672 1086TIP3 OH274156 0.244 11.537 11.985 0.4796 -0.2615 0.9156 1086TIP3 H174157 0.309 11.541 12.055 0.1852 0.6851 1.1575 1086TIP3 H274158 0.210 11.626 11.979 -0.2400 -0.5652 0.2638 1087TIP3 OH274159 1.169 11.181 1.486 0.3709 0.2301 -0.3512 1087TIP3 H174160 1.138 11.195 1.396 0.1501 0.9889 -0.1623 1087TIP3 H274161 1.193 11.268 1.517 -0.6270 0.1531 0.7246 1088TIP3 OH274162 7.758 11.971 12.718 -0.4636 -0.6349 -0.0476 1088TIP3 H174163 7.767 11.911 12.792 -1.4754 -0.5467 0.1689 1088TIP3 H274164 7.772 12.058 12.756 3.3375 -0.7551 -0.7677 1089TIP3 OH274165 9.266 1.352 1.002 0.2315 -0.2934 -0.3220 1089TIP3 H174166 9.225 1.333 1.086 -1.8001 0.9067 -0.9822 1089TIP3 H274167 9.333 1.283 0.992 -0.8324 -1.6542 1.3345 1090TIP3 OH274168 9.886 0.344 1.778 0.2757 -0.0318 0.6343 1090TIP3 H174169 9.853 0.302 1.699 0.5326 0.4374 0.2751 1090TIP3 H274170 9.809 0.348 1.836 -0.1724 0.5327 0.0216 1091TIP3 OH274171 3.401 10.707 3.402 0.6385 -0.1595 -0.2622 1091TIP3 H174172 3.439 10.622 3.380 0.4620 -0.1428 -0.6473 1091TIP3 H274173 3.442 10.768 3.341 0.0376 -0.1345 -0.6581 1092TIP3 OH274174 11.545 8.274 4.154 0.1705 -0.1257 0.2294 1092TIP3 H174175 11.504 8.328 4.223 1.1957 0.4699 0.3936 1092TIP3 H274176 11.583 8.200 4.201 0.5216 0.0713 0.2570 1093TIP3 OH274177 11.764 9.962 2.861 -0.0479 -0.1226 -0.6546 1093TIP3 H174178 11.750 10.052 2.891 -1.9523 0.0135 -1.7584 1093TIP3 H274179 11.740 9.908 2.936 -1.0261 0.2801 -0.6594 1094TIP3 OH274180 2.274 2.206 11.086 0.0418 -0.2778 0.2114 1094TIP3 H174181 2.278 2.237 11.176 0.0252 0.3879 -0.0108 1094TIP3 H274182 2.211 2.133 11.089 1.3149 -1.3872 1.0373 1095TIP3 OH274183 9.232 11.342 0.094 0.3554 0.1410 0.9101 1095TIP3 H174184 9.147 11.378 0.118 0.4770 -0.0622 1.7024 1095TIP3 H274185 9.294 11.387 0.151 0.6407 -0.4860 1.1143 1096TIP3 OH274186 6.380 9.187 4.583 0.2894 -0.0180 -0.0173 1096TIP3 H174187 6.306 9.142 4.543 -0.9988 2.4782 -0.5601 1096TIP3 H274188 6.404 9.256 4.521 1.8541 0.4374 1.0207 1097TIP3 OH274189 11.899 10.457 3.528 -0.1174 -0.0107 0.5880 1097TIP3 H174190 11.921 10.542 3.565 -0.1958 -0.2687 1.2446 1097TIP3 H274191 11.926 10.394 3.595 1.2883 -0.6074 -0.4675 1098TIP3 OH274192 4.599 2.956 11.183 0.1396 0.5520 0.7149 1098TIP3 H174193 4.504 2.973 11.179 -0.0175 -0.3788 0.2919 1098TIP3 H274194 4.608 2.864 11.161 1.1607 0.6406 0.7126 1099TIP3 OH274195 1.454 3.729 14.435 -0.1599 0.2167 0.2072 1099TIP3 H174196 1.382 3.713 14.374 0.6452 -0.0189 -0.6929 1099TIP3 H274197 1.468 3.824 14.431 0.6118 0.0799 -0.8346 1100TIP3 OH274198 3.144 3.245 11.074 -0.3507 0.1140 0.8968 1100TIP3 H174199 3.052 3.233 11.101 -0.4849 0.7372 0.7528 1100TIP3 H274200 3.147 3.336 11.044 -0.0435 -0.3729 -0.5981 1101TIP3 OH274201 3.576 1.923 1.451 0.3997 0.1105 -0.3552 1101TIP3 H174202 3.574 2.012 1.486 -0.2137 -0.3115 0.7140 1101TIP3 H274203 3.565 1.867 1.527 -1.0883 -0.8406 -1.2340 1102TIP3 OH274204 4.703 9.801 14.999 -0.1022 -0.1700 0.2848 1102TIP3 H174205 4.713 9.895 15.006 -1.0785 -0.0956 0.9137 1102TIP3 H274206 4.765 9.765 15.063 -0.3735 0.0812 0.6924 1103TIP3 OH274207 1.810 7.133 2.518 0.1447 -0.0791 0.1257 1103TIP3 H174208 1.733 7.130 2.574 -0.3070 1.1302 -0.4149 1103TIP3 H274209 1.877 7.175 2.572 0.6243 -1.5706 0.7747 1104TIP3 OH274210 10.233 0.193 10.142 -0.1021 -0.2641 -0.2850 1104TIP3 H174211 10.139 0.173 10.151 0.1795 -1.2438 0.7945 1104TIP3 H274212 10.251 0.180 10.049 -1.1294 0.3707 -0.5845 1105TIP3 OH274213 9.840 2.488 5.824 -0.0874 0.1484 -0.1905 1105TIP3 H174214 9.932 2.466 5.807 -0.8815 -1.6405 -2.8914 1105TIP3 H274215 9.839 2.521 5.914 3.2263 0.6240 -0.1972 1106TIP3 OH274216 11.294 10.539 6.010 -0.1678 0.1950 -0.5961 1106TIP3 H174217 11.290 10.635 6.004 1.7590 0.4663 1.3194 1106TIP3 H274218 11.373 10.516 5.961 -0.1494 -0.3225 -0.3202 1107TIP3 OH274219 5.088 5.571 13.683 -0.3460 0.5965 -0.2012 1107TIP3 H174220 5.042 5.488 13.692 1.4623 -0.3618 0.8027 1107TIP3 H274221 5.132 5.565 13.598 -1.9231 1.4623 -1.1065 1108TIP3 OH274222 9.683 4.531 13.836 0.2319 -0.3920 0.2518 1108TIP3 H174223 9.621 4.539 13.909 -0.7194 -0.4303 -0.5275 1108TIP3 H274224 9.768 4.517 13.878 -0.0530 1.0411 1.3966 1109TIP3 OH274225 0.885 9.845 0.893 0.6302 0.2496 0.3210 1109TIP3 H174226 0.794 9.848 0.922 1.1027 -1.5906 2.3117 1109TIP3 H274227 0.904 9.752 0.885 1.6175 0.5978 -2.7925 1110TIP3 OH274228 4.526 8.912 14.999 0.4076 -0.6889 0.2328 1110TIP3 H174229 4.490 8.985 15.049 0.9915 0.5247 -1.0516 1110TIP3 H274230 4.617 8.907 15.027 0.7143 -0.0598 -0.6123 1111TIP3 OH274231 5.577 2.352 12.643 0.4633 -0.7545 -0.0209 1111TIP3 H174232 5.492 2.326 12.609 -0.6754 1.7576 0.6457 1111TIP3 H274233 5.581 2.315 12.731 0.2085 -1.1549 -0.1775 1112TIP3 OH274234 11.444 3.592 3.507 0.0890 -0.1207 -0.3414 1112TIP3 H174235 11.489 3.516 3.544 -1.9581 -2.2199 -1.8862 1112TIP3 H274236 11.372 3.609 3.568 -1.6766 -1.8812 -1.8128 1113TIP3 OH274237 11.849 4.104 4.323 0.3909 0.0948 0.2963 1113TIP3 H174238 11.815 4.175 4.268 0.5747 0.2052 0.3232 1113TIP3 H274239 11.940 4.094 4.294 0.9355 1.1127 1.5351 1114TIP3 OH274240 0.700 3.001 13.759 -0.0466 -0.2051 -0.9712 1114TIP3 H174241 0.622 3.048 13.729 0.1241 0.0176 -1.0743 1114TIP3 H274242 0.668 2.941 13.827 -0.2880 -0.0410 -0.9392 1115TIP3 OH274243 9.907 4.657 15.153 0.1959 0.2786 -0.9731 1115TIP3 H174244 9.821 4.617 15.141 1.2163 -1.6926 -2.2699 1115TIP3 H274245 9.914 4.672 15.247 -1.1938 -0.3746 -0.7431 1116TIP3 OH274246 3.263 5.433 1.621 0.1839 0.5139 -0.1682 1116TIP3 H174247 3.179 5.388 1.632 -0.1636 0.9554 -1.0205 1116TIP3 H274248 3.266 5.458 1.529 1.6788 -0.3415 -0.4008 1117TIP3 OH274249 6.639 7.401 12.623 0.7252 0.0042 0.6306 1117TIP3 H174250 6.721 7.374 12.581 -0.7699 -1.2392 -1.7906 1117TIP3 H274251 6.633 7.346 12.701 0.3268 -3.0958 -1.3803 1118TIP3 OH274252 11.291 7.644 11.723 0.4060 -0.3363 0.1348 1118TIP3 H174253 11.330 7.730 11.741 -0.9138 0.0276 1.4801 1118TIP3 H274254 11.265 7.648 11.631 1.5195 0.2117 -0.1784 1119TIP3 OH274255 8.668 5.255 4.220 0.9869 -0.4063 -0.3827 1119TIP3 H174256 8.638 5.205 4.295 0.3981 0.0208 -0.3265 1119TIP3 H274257 8.754 5.290 4.246 -0.4400 2.2039 1.2825 1120TIP3 OH274258 7.207 1.371 9.192 0.0494 -0.9191 -0.4278 1120TIP3 H174259 7.223 1.280 9.217 0.1797 -0.3420 1.8014 1120TIP3 H274260 7.127 1.395 9.239 2.1152 1.2167 2.3786 1121TIP3 OH274261 0.632 2.090 0.087 -0.5834 0.2245 0.1393 1121TIP3 H174262 0.697 2.111 0.154 -1.0054 0.2969 0.5264 1121TIP3 H274263 0.637 1.994 0.078 0.8503 0.3747 -1.1335 1122TIP3 OH274264 5.986 10.641 11.924 0.4576 -0.2156 0.9147 1122TIP3 H174265 6.033 10.722 11.943 1.4479 -0.5517 0.0167 1122TIP3 H274266 5.921 10.665 11.859 1.6221 -0.3579 -0.3504 1123TIP3 OH274267 4.428 1.689 3.694 0.2252 0.0457 0.2914 1123TIP3 H174268 4.511 1.694 3.646 0.9271 0.4348 1.5137 1123TIP3 H274269 4.421 1.598 3.722 -0.6949 -0.4482 -1.3525 1124TIP3 OH274270 0.278 6.596 4.872 -0.2696 0.7748 0.1550 1124TIP3 H174271 0.195 6.632 4.904 -1.3180 -0.7841 -0.6692 1124TIP3 H274272 0.254 6.514 4.829 2.0688 -1.5950 2.9205 1125TIP3 OH274273 11.348 7.087 3.939 0.6405 0.5154 -0.3001 1125TIP3 H174274 11.336 7.182 3.945 -0.8736 0.2905 0.7015 1125TIP3 H274275 11.413 7.067 4.006 1.7183 0.9342 -1.1814 1126TIP3 OH274276 3.996 8.186 5.775 0.5716 0.8144 -0.1733 1126TIP3 H174277 3.959 8.134 5.847 -0.6870 1.9129 0.0213 1126TIP3 H274278 4.010 8.273 5.814 1.6457 0.9270 -0.7725 1127TIP3 OH274279 11.360 11.411 3.474 0.7748 0.0208 -0.1688 1127TIP3 H174280 11.325 11.495 3.504 -0.0473 -0.7780 1.2117 1127TIP3 H274281 11.302 11.346 3.512 1.5962 -1.2052 -0.9449 1128TIP3 OH274282 8.334 10.337 11.868 -0.2586 -0.3030 0.0217 1128TIP3 H174283 8.365 10.362 11.781 0.1931 -0.2210 0.2018 1128TIP3 H274284 8.283 10.257 11.854 -0.3022 -0.2130 -0.3338 1129TIP3 OH274285 3.266 7.013 14.959 -0.5807 0.0174 0.0421 1129TIP3 H174286 3.328 6.949 14.923 -0.8536 -0.3325 0.1998 1129TIP3 H274287 3.256 6.989 15.050 -0.7166 0.2635 0.0938 1130TIP3 OH274288 0.466 4.218 3.893 0.1973 -0.5064 -0.1410 1130TIP3 H174289 0.435 4.244 3.806 -0.8988 1.6448 0.7976 1130TIP3 H274290 0.557 4.193 3.880 -0.1492 -0.9216 -2.0123 1131TIP3 OH274291 10.152 2.955 2.468 -0.3971 0.0301 -0.0265 1131TIP3 H174292 10.213 2.990 2.534 -2.4495 -0.0719 2.0687 1131TIP3 H274293 10.126 2.869 2.503 0.6459 -1.3845 -2.4978 1132TIP3 OH274294 10.029 9.755 1.570 0.3357 0.1587 0.6751 1132TIP3 H174295 9.972 9.682 1.597 -0.0430 0.6599 1.2491 1132TIP3 H274296 10.117 9.725 1.591 0.2721 -0.5426 -0.0250 1133TIP3 OH274297 10.815 0.026 5.157 0.0197 -0.1411 -0.3331 1133TIP3 H174298 10.847 12.059 5.158 1.2775 0.2435 2.2352 1133TIP3 H274299 10.894 0.079 5.148 -0.7620 0.7623 -2.5077 1134TIP3 OH274300 11.496 10.145 0.569 0.3435 -0.0541 0.1285 1134TIP3 H174301 11.529 10.056 0.554 -0.3118 -0.1381 -0.8791 1134TIP3 H274302 11.566 10.188 0.618 1.3660 -0.6430 -0.7671 1135TIP3 OH274303 6.929 2.296 12.803 0.5799 -0.2325 -0.1187 1135TIP3 H174304 6.851 2.251 12.835 0.8379 -1.5440 -1.2475 1135TIP3 H274305 6.902 2.338 12.722 1.0689 -0.8213 -0.5966 1136TIP3 OH274306 10.576 3.745 5.884 0.4605 0.6398 -0.0331 1136TIP3 H174307 10.492 3.749 5.839 2.0884 -0.4191 -3.5385 1136TIP3 H274308 10.560 3.690 5.961 -2.0104 0.3732 -0.6595 1137TIP3 OH274309 0.667 6.706 4.504 0.3371 -0.2475 -0.1005 1137TIP3 H174310 0.630 6.790 4.478 -0.3438 -0.8815 -1.2676 1137TIP3 H274311 0.619 6.683 4.584 -1.1045 -0.5574 -1.0112 1138TIP3 OH274312 3.769 10.823 1.966 0.0675 0.1766 -0.0364 1138TIP3 H174313 3.760 10.882 1.892 -1.6344 -0.0933 -0.0751 1138TIP3 H274314 3.855 10.844 2.003 2.1821 -1.4494 -3.5690 1139TIP3 OH274315 0.278 1.634 13.949 -0.5758 0.3489 0.0897 1139TIP3 H174316 0.227 1.689 14.008 0.8176 0.6866 1.0188 1139TIP3 H274317 0.315 1.566 14.005 -0.4538 -0.2283 -0.6678 1140TIP3 OH274318 12.033 11.973 0.630 0.4579 0.2732 0.1481 1140TIP3 H174319 11.941 11.964 0.605 0.6806 -2.1988 -0.0764 1140TIP3 H274320 12.079 11.989 0.547 0.4222 -0.7564 -0.0959 1141TIP3 OH274321 11.317 2.211 3.931 -0.1360 0.2439 -0.0105 1141TIP3 H174322 11.288 2.294 3.968 -0.0601 -0.4441 1.6643 1141TIP3 H274323 11.358 2.235 3.848 0.3523 1.9257 0.6817 1142TIP3 OH274324 8.572 5.023 13.128 0.1736 0.4061 -0.3498 1142TIP3 H174325 8.500 5.085 13.128 -0.1501 0.0377 0.3305 1142TIP3 H274326 8.568 4.983 13.041 -0.9062 -0.1276 -0.0738 1143TIP3 OH274327 3.205 2.117 4.472 -0.2030 0.5262 0.0321 1143TIP3 H174328 3.171 2.155 4.391 -1.9226 -1.6351 -0.3699 1143TIP3 H274329 3.146 2.150 4.541 -0.0318 0.7125 0.0900 1144TIP3 OH274330 0.238 11.117 14.819 -0.4949 -0.1235 0.4495 1144TIP3 H174331 0.217 11.032 14.859 0.4899 -0.3275 0.5488 1144TIP3 H274332 0.234 11.100 14.725 1.5794 -0.7864 0.4478 1145TIP3 OH274333 1.467 6.537 11.792 0.4322 0.2999 0.2639 1145TIP3 H174334 1.415 6.605 11.834 -0.2439 -0.1988 0.2554 1145TIP3 H274335 1.417 6.456 11.804 1.6101 -0.3563 1.0058 1146TIP3 OH274336 6.552 5.565 9.692 -0.1977 0.0114 0.5698 1146TIP3 H174337 6.478 5.547 9.750 -0.0044 0.0191 0.8203 1146TIP3 H274338 6.538 5.507 9.617 -1.5461 1.4559 -0.3580 1147TIP3 OH274339 2.782 5.129 15.115 0.2822 0.2202 -0.2314 1147TIP3 H174340 2.848 5.083 15.167 -0.6179 0.3842 1.1081 1147TIP3 H274341 2.701 5.079 15.127 -0.2713 1.0660 -0.2990 1148TIP3 OH274342 5.479 4.554 1.698 -0.3008 0.1411 0.0669 1148TIP3 H174343 5.499 4.562 1.791 -0.1495 0.2625 0.0240 1148TIP3 H274344 5.551 4.599 1.654 0.1086 -0.6896 -0.1434 1149TIP3 OH274345 3.285 1.545 9.049 0.2680 -0.2234 0.0620 1149TIP3 H174346 3.289 1.488 9.126 -1.5295 0.6518 0.8542 1149TIP3 H274347 3.357 1.607 9.061 1.3730 -1.4296 -0.1098 1150TIP3 OH274348 11.660 7.845 6.398 -0.4574 0.4561 0.3454 1150TIP3 H174349 11.657 7.867 6.491 -0.6414 1.8569 0.0279 1150TIP3 H274350 11.736 7.894 6.364 -0.4665 0.0597 -0.2719 1151TIP3 OH274351 12.069 10.919 2.999 0.5149 0.0362 0.6579 1151TIP3 H174352 12.021 10.986 2.950 0.0609 -0.8536 -0.1582 1151TIP3 H274353 0.010 10.968 3.050 1.3859 0.9925 -1.2459 1152TIP3 OH274354 3.678 10.229 15.086 -0.1835 -0.2353 -0.3684 1152TIP3 H174355 3.592 10.189 15.077 -0.9413 1.1589 0.4091 1152TIP3 H274356 3.738 10.154 15.090 -1.5003 -1.3091 0.6201 1153TIP3 OH274357 2.490 8.894 10.884 0.0500 0.1211 0.1281 1153TIP3 H174358 2.449 8.813 10.912 -0.4395 -0.0431 -1.0640 1153TIP3 H274359 2.450 8.961 10.940 1.1225 -0.5214 1.7750 1154TIP3 OH274360 6.286 4.761 2.586 0.2272 -0.3478 0.1958 1154TIP3 H174361 6.267 4.844 2.631 -1.5736 -0.6772 0.1069 1154TIP3 H274362 6.312 4.788 2.498 -0.9149 0.1195 -0.0132 1155TIP3 OH274363 11.845 7.258 14.711 -0.3891 -0.0392 0.4243 1155TIP3 H174364 11.811 7.324 14.771 1.2569 0.4516 0.8677 1155TIP3 H274365 11.775 7.245 14.647 -0.4846 2.8105 -0.1972 1156TIP3 OH274366 11.417 7.179 3.033 -0.1971 -0.0155 -0.1196 1156TIP3 H174367 11.323 7.161 3.028 -0.0767 -0.8744 0.4377 1156TIP3 H274368 11.459 7.104 2.992 0.2875 -0.5408 1.2588 1157TIP3 OH274369 4.983 6.152 13.465 0.0215 -0.0903 0.2010 1157TIP3 H174370 4.962 6.150 13.558 -0.4314 -2.0613 0.1081 1157TIP3 H274371 5.069 6.195 13.460 0.6043 -1.0104 1.6644 1158TIP3 OH274372 4.807 0.682 4.456 -0.7684 -0.2778 -0.3212 1158TIP3 H174373 4.860 0.620 4.506 -1.2268 0.7569 1.5407 1158TIP3 H274374 4.745 0.627 4.408 -0.0251 -1.3372 -0.1082 1159TIP3 OH274375 0.746 10.006 10.609 -0.3749 -0.6866 -0.1001 1159TIP3 H174376 0.806 9.931 10.615 1.5029 0.8572 3.1295 1159TIP3 H274377 0.767 10.046 10.524 -0.0546 -2.6564 -1.0130 1160TIP3 OH274378 1.600 0.726 14.557 -0.2255 -0.4819 -0.0376 1160TIP3 H174379 1.616 0.638 14.591 1.5137 0.1336 0.9072 1160TIP3 H274380 1.646 0.783 14.619 0.2871 0.9454 -1.6726 1161TIP3 OH274381 1.380 6.307 15.299 0.5271 0.2416 0.0582 1161TIP3 H174382 1.315 6.348 15.242 -0.7864 -0.0290 1.3100 1161TIP3 H274383 1.432 6.380 15.334 -1.4075 0.8824 1.7953 1162TIP3 OH274384 11.243 9.311 4.680 0.5718 0.5135 0.1672 1162TIP3 H174385 11.272 9.348 4.763 -0.7001 0.6306 0.5828 1162TIP3 H274386 11.273 9.220 4.683 3.2628 1.2762 -0.6430 1163TIP3 OH274387 9.140 3.241 12.882 -0.3905 -0.0576 -0.1930 1163TIP3 H174388 9.234 3.249 12.864 -0.3885 0.0342 -0.1431 1163TIP3 H274389 9.121 3.148 12.868 -0.4640 0.0764 -1.0285 1164TIP3 OH274390 6.585 8.375 11.753 0.1221 0.0018 0.3043 1164TIP3 H174391 6.537 8.399 11.674 0.7861 1.7047 0.3714 1164TIP3 H274392 6.555 8.438 11.819 1.8520 0.6045 0.5499 1165TIP3 OH274393 9.490 11.854 1.717 -0.8638 0.0937 -0.2253 1165TIP3 H174394 9.406 11.844 1.673 -1.5204 1.4886 0.6408 1165TIP3 H274395 9.556 11.836 1.650 -1.8376 -1.4033 -0.8145 1166TIP3 OH274396 9.425 9.812 14.110 -0.6923 -0.1978 -0.6350 1166TIP3 H174397 9.501 9.861 14.076 0.6007 -0.7977 1.2050 1166TIP3 H274398 9.453 9.721 14.109 -1.8815 -0.5679 -1.0782 1167TIP3 OH274399 11.655 11.522 2.783 0.7792 0.0398 0.0054 1167TIP3 H174400 11.700 11.439 2.772 -0.4106 -1.0124 2.3310 1167TIP3 H274401 11.715 11.575 2.836 1.4912 0.6688 -1.3855 1168TIP3 OH274402 3.252 5.618 13.022 0.0144 0.2271 0.5155 1168TIP3 H174403 3.338 5.639 12.985 0.8266 -1.2566 1.4671 1168TIP3 H274404 3.209 5.565 12.956 -0.0905 0.7695 0.1400 1169TIP3 OH274405 10.923 7.724 3.155 0.3745 -0.2501 -0.5240 1169TIP3 H174406 10.947 7.775 3.232 -0.0831 -0.3944 -0.2813 1169TIP3 H274407 10.919 7.788 3.084 -0.1531 0.0515 -0.2307 1170TIP3 OH274408 10.735 10.309 0.623 -0.4435 -0.1773 0.2012 1170TIP3 H174409 10.794 10.384 0.615 -1.4324 0.8187 1.8987 1170TIP3 H274410 10.704 10.294 0.533 0.1330 1.1170 -0.2392 1171TIP3 OH274411 6.562 11.754 12.514 -0.0956 -0.3735 0.1717 1171TIP3 H174412 6.482 11.793 12.479 -0.8247 -0.9057 1.1718 1171TIP3 H274413 6.567 11.785 12.605 0.2303 -1.2160 0.4568 1172TIP3 OH274414 0.988 3.242 10.612 -0.1371 -0.0460 0.0053 1172TIP3 H174415 0.973 3.167 10.554 -1.3841 -1.5804 2.1331 1172TIP3 H274416 1.018 3.203 10.694 1.1807 1.9933 0.5564 1173TIP3 OH274417 9.923 1.203 1.963 0.1022 -0.1504 -0.2230 1173TIP3 H174418 9.903 1.296 1.955 0.9180 0.3168 2.1531 1173TIP3 H274419 10.011 1.193 1.927 0.7444 0.3968 1.1295 1174TIP3 OH274420 8.179 0.751 14.893 0.4936 -0.0185 -0.6267 1174TIP3 H174421 8.273 0.770 14.893 0.3616 0.6481 -0.5989 1174TIP3 H274422 8.138 0.828 14.854 -0.1800 0.4316 0.8712 1175TIP3 OH274423 0.666 7.333 15.050 0.4554 -0.2374 0.8297 1175TIP3 H174424 0.580 7.306 15.081 1.1790 -1.6814 1.6584 1175TIP3 H274425 0.693 7.264 14.989 0.1128 1.3187 -1.2199 1176TIP3 OH274426 0.093 6.473 3.192 -0.5855 -0.5802 -0.9272 1176TIP3 H174427 0.114 6.421 3.269 -1.3425 -0.8356 -0.8881 1176TIP3 H274428 0.042 6.547 3.225 -0.5116 -0.4399 -1.1232 1177TIP3 OH274429 11.021 6.535 0.369 -0.4954 -0.4358 -0.1637 1177TIP3 H174430 10.943 6.524 0.424 -0.9405 1.3431 -0.3769 1177TIP3 H274431 11.083 6.470 0.402 -1.8176 -1.4257 0.4651 1178TIP3 OH274432 5.594 9.965 3.699 -0.0351 0.2875 0.1781 1178TIP3 H174433 5.601 9.993 3.790 -0.4653 -1.4051 0.7639 1178TIP3 H274434 5.520 10.015 3.664 0.1241 0.9389 0.7473 1179TIP3 OH274435 9.394 10.062 15.147 -0.4026 -0.1606 -0.4335 1179TIP3 H174436 9.393 9.998 15.076 -0.7074 1.0009 -1.4996 1179TIP3 H274437 9.466 10.121 15.124 -2.1466 1.7807 -1.2317 1180TIP3 OH274438 9.791 7.415 1.605 0.6370 -0.5439 0.2713 1180TIP3 H174439 9.877 7.447 1.633 0.8792 -0.6695 -0.3141 1180TIP3 H274440 9.748 7.492 1.569 -0.3189 0.0115 2.4141 1181TIP3 OH274441 9.274 1.699 12.465 0.3955 -0.1489 -0.3038 1181TIP3 H174442 9.344 1.751 12.425 -0.5552 -0.4061 -2.3797 1181TIP3 H274443 9.219 1.763 12.510 0.7659 0.3115 -0.4970 1182TIP3 OH274444 10.529 5.109 0.227 -0.0080 -0.1957 -0.3266 1182TIP3 H174445 10.503 5.052 0.300 1.8591 -0.3195 0.2875 1182TIP3 H274446 10.450 5.116 0.174 -0.7946 -1.9206 0.5136 1183TIP3 OH274447 11.395 1.118 11.213 -0.8778 -0.2331 0.4192 1183TIP3 H174448 11.476 1.136 11.261 -1.7106 -0.8555 2.1363 1183TIP3 H274449 11.367 1.204 11.182 0.1910 0.0493 0.1664 1184TIP3 OH274450 3.419 11.593 14.605 -0.0004 -0.1629 -0.4622 1184TIP3 H174451 3.411 11.585 14.510 -0.0003 -0.2507 -0.4548 1184TIP3 H274452 3.342 11.548 14.640 -0.1882 0.1790 -0.4299 1185TIP3 OH274453 11.632 8.890 14.453 -0.2770 0.7328 0.2167 1185TIP3 H174454 11.708 8.886 14.395 -0.3633 1.2442 0.0624 1185TIP3 H274455 11.558 8.902 14.394 -0.3885 1.0526 0.4192 1186TIP3 OH274456 5.836 10.994 14.619 -1.0806 -0.1206 -0.7693 1186TIP3 H174457 5.840 10.948 14.535 -0.0185 -0.5970 -0.4795 1186TIP3 H274458 5.914 11.051 14.617 0.1900 -1.7053 0.7597 1187TIP3 OH274459 0.313 4.793 12.337 0.0685 0.1108 0.2087 1187TIP3 H174460 0.262 4.846 12.398 -1.2150 -1.2879 0.4233 1187TIP3 H274461 0.280 4.818 12.251 -1.5582 -1.2456 0.3719 1188TIP3 OH274462 1.878 8.212 1.055 -0.0561 -0.2954 0.4626 1188TIP3 H174463 1.957 8.220 1.110 0.5482 1.9475 -0.6347 1188TIP3 H274464 1.828 8.291 1.073 -1.7972 -1.3796 0.6387 1189TIP3 OH274465 3.364 1.143 14.270 0.0960 0.2947 -0.1511 1189TIP3 H174466 3.370 1.204 14.197 3.7364 0.2276 -0.1079 1189TIP3 H274467 3.334 1.196 14.344 -1.1452 0.9386 -1.0875 1190TIP3 OH274468 10.871 3.918 9.992 0.3238 -0.0893 0.4219 1190TIP3 H174469 10.840 3.996 9.945 1.1303 1.3628 2.1397 1190TIP3 H274470 10.962 3.907 9.963 0.3256 -0.1524 0.4518 1191TIP3 OH274471 4.215 11.196 12.146 -0.3581 0.7513 -0.3220 1191TIP3 H174472 4.158 11.130 12.185 2.9224 -2.5215 -0.5815 1191TIP3 H274473 4.239 11.253 12.220 0.7706 -1.5318 1.1708 1192TIP3 OH274474 1.860 3.546 11.390 -0.7097 0.3677 0.6501 1192TIP3 H174475 1.892 3.539 11.480 2.3095 1.6312 -0.2027 1192TIP3 H274476 1.896 3.469 11.345 -1.1943 0.3724 0.2342 1193TIP3 OH274477 7.528 5.684 13.562 0.0002 -0.2643 -0.2395 1193TIP3 H174478 7.533 5.771 13.601 -2.4096 0.2633 -0.9288 1193TIP3 H274479 7.482 5.631 13.627 0.9132 -0.8869 -0.0803 1194TIP3 OH274480 2.181 10.190 11.895 -0.6171 0.0731 0.7120 1194TIP3 H174481 2.133 10.182 11.813 0.0924 0.5446 0.2441 1194TIP3 H274482 2.273 10.183 11.870 -0.3816 0.5068 1.4317 1195TIP3 OH274483 10.866 8.601 2.592 0.3947 0.0388 -0.2615 1195TIP3 H174484 10.879 8.685 2.547 -0.2600 1.2813 1.7406 1195TIP3 H274485 10.931 8.602 2.662 -0.7524 -0.3268 0.8315 1196TIP3 OH274486 8.114 10.296 4.544 0.2561 0.0831 0.0147 1196TIP3 H174487 8.106 10.391 4.555 -0.8659 -0.0247 0.2214 1196TIP3 H274488 8.025 10.263 4.558 0.1617 -0.7931 -2.3584 1197TIP3 OH274489 10.745 7.899 2.515 -0.0692 0.4331 0.0993 1197TIP3 H174490 10.762 7.972 2.576 -0.3717 0.7601 -0.2031 1197TIP3 H274491 10.720 7.942 2.433 -2.9352 0.0296 0.6482 1198TIP3 OH274492 8.731 9.456 5.379 0.1106 0.6456 0.3537 1198TIP3 H174493 8.788 9.390 5.416 0.7089 1.9352 1.8387 1198TIP3 H274494 8.762 9.539 5.416 -1.4137 1.6252 -0.4265 1199TIP3 OH274495 5.357 11.292 13.713 0.1937 0.3951 0.0531 1199TIP3 H174496 5.293 11.282 13.783 0.1431 0.8701 0.0796 1199TIP3 H274497 5.370 11.387 13.705 3.6175 0.3420 2.5793 1200TIP3 OH274498 10.660 1.918 9.696 0.2899 0.2558 0.4314 1200TIP3 H174499 10.624 1.836 9.730 -0.2324 -0.4133 -1.6100 1200TIP3 H274500 10.584 1.969 9.669 0.7062 0.0548 -1.2290 1201TIP3 OH274501 4.393 4.937 13.957 0.1533 -0.0576 0.8536 1201TIP3 H174502 4.347 4.870 13.907 1.5370 0.4323 -1.2110 1201TIP3 H274503 4.473 4.894 13.986 1.3610 0.7594 -1.0287 1202TIP3 OH274504 4.622 4.672 4.197 0.1377 -0.1468 -0.5065 1202TIP3 H174505 4.578 4.589 4.176 1.4274 -0.6360 -1.3940 1202TIP3 H274506 4.569 4.709 4.268 -0.0725 -2.0746 0.4377 1203TIP3 OH274507 9.203 7.883 10.700 -0.1426 -0.3470 0.5163 1203TIP3 H174508 9.160 7.797 10.698 0.8012 -0.8686 1.3057 1203TIP3 H274509 9.180 7.919 10.785 0.2698 -0.2556 0.5916 1204TIP3 OH274510 0.576 7.317 3.713 0.2612 0.3328 0.6189 1204TIP3 H174511 0.591 7.234 3.667 -1.3914 0.1558 0.3096 1204TIP3 H274512 0.648 7.374 3.685 -0.0546 -0.1364 -1.3377 1205TIP3 OH274513 12.121 3.177 3.952 -0.2300 1.0229 0.0411 1205TIP3 H174514 0.045 3.155 3.871 -0.3075 -2.9519 0.8486 1205TIP3 H274515 12.043 3.121 3.950 -0.7012 1.4664 2.4571 1206TIP3 OH274516 4.371 6.373 13.131 0.2286 -0.2718 0.0924 1206TIP3 H174517 4.410 6.385 13.044 1.0912 -0.2804 0.4628 1206TIP3 H274518 4.360 6.278 13.139 -1.3498 -0.1844 -0.6197 1207TIP3 OH274519 0.899 8.220 12.063 0.0286 0.3151 0.1031 1207TIP3 H174520 0.880 8.236 11.971 -2.9011 -2.5444 0.0307 1207TIP3 H274521 0.995 8.211 12.067 0.3731 2.0061 -2.2900 1208TIP3 OH274522 11.718 3.691 14.137 0.2840 0.3913 -0.3333 1208TIP3 H174523 11.683 3.617 14.186 -0.3269 1.0396 0.2257 1208TIP3 H274524 11.774 3.738 14.199 0.5376 0.4856 -0.6316 1209TIP3 OH274525 5.010 11.180 13.856 -0.0795 0.2727 0.4098 1209TIP3 H174526 5.009 11.211 13.766 -0.3475 -0.5865 0.1138 1209TIP3 H274527 4.918 11.158 13.875 0.0447 0.0327 0.7417 1210TIP3 OH274528 2.671 4.541 15.440 0.6748 0.5915 0.6024 1210TIP3 H174529 2.638 4.609 0.039 -1.5627 0.0060 0.1424 1210TIP3 H274530 2.619 4.552 15.361 -1.0782 -2.6830 1.1136 1211TIP3 OH274531 8.267 10.870 13.612 -0.1697 -0.1447 0.0632 1211TIP3 H174532 8.272 10.779 13.582 -0.7686 -0.1547 -0.0161 1211TIP3 H274533 8.184 10.902 13.576 -0.5979 0.0351 1.1846 1212TIP3 OH274534 6.706 10.723 15.372 -0.2699 -1.0476 0.0309 1212TIP3 H174535 6.641 10.706 15.303 0.8374 -1.9056 -0.8461 1212TIP3 H274536 6.702 10.645 15.428 -2.3983 0.3750 2.0429 1213TIP3 OH274537 9.169 8.159 12.833 0.3878 -0.0843 0.1611 1213TIP3 H174538 9.078 8.150 12.805 1.0386 -0.1594 -2.1275 1213TIP3 H274539 9.188 8.078 12.879 0.0148 -1.2548 -1.6412 1214TIP3 OH274540 3.121 7.751 5.923 0.2513 0.0529 -0.0345 1214TIP3 H174541 3.206 7.748 5.965 -0.5961 -0.9747 1.7197 1214TIP3 H274542 3.060 7.774 5.993 -1.1160 -0.9316 -0.8354 1215TIP3 OH274543 1.108 11.862 10.459 0.8370 -0.2166 0.0776 1215TIP3 H174544 1.024 11.871 10.414 1.2278 -0.4267 -0.7166 1215TIP3 H274545 1.143 11.779 10.427 1.2127 -0.2770 0.6366 1216TIP3 OH274546 11.330 3.020 10.436 -0.0942 -0.2890 0.1154 1216TIP3 H174547 11.400 3.032 10.501 1.1393 3.0317 -1.5504 1216TIP3 H274548 11.249 3.027 10.486 0.7799 -0.8788 1.6751 1217TIP3 OH274549 2.100 5.179 1.022 0.0293 -0.3293 0.2230 1217TIP3 H174550 2.101 5.261 0.972 1.2396 -0.0949 0.5812 1217TIP3 H274551 2.180 5.134 0.994 0.8504 -0.1038 2.0506 1218TIP3 OH274552 6.763 8.600 11.246 -0.3041 0.4739 0.4970 1218TIP3 H174553 6.835 8.559 11.294 -0.5574 0.7996 1.1784 1218TIP3 H274554 6.723 8.528 11.197 -0.7405 -0.1230 1.6701 1219TIP3 OH274555 2.148 7.535 11.178 0.3363 1.1617 0.5697 1219TIP3 H174556 2.141 7.448 11.138 -0.5043 2.3330 -2.0737 1219TIP3 H274557 2.132 7.520 11.271 2.4841 -1.8010 0.6254 1220TIP3 OH274558 3.785 5.072 1.729 -0.0121 0.8663 -0.2292 1220TIP3 H174559 3.868 5.059 1.683 0.4389 2.0566 0.2074 1220TIP3 H274560 3.737 4.990 1.716 2.0275 -0.6401 1.1349 1221TIP3 OH274561 5.313 7.536 14.196 0.1640 -0.8250 0.3949 1221TIP3 H174562 5.366 7.519 14.273 0.2276 0.1329 0.5757 1221TIP3 H274563 5.222 7.530 14.228 0.1783 0.9253 0.9005 1222TIP3 OH274564 4.044 11.309 11.921 0.1030 -0.2076 0.2185 1222TIP3 H174565 4.071 11.354 12.001 -0.6607 -1.5716 1.2892 1222TIP3 H274566 4.105 11.235 11.914 -0.1154 -0.3472 -0.2204 1223TIP3 OH274567 2.291 1.569 12.989 -0.1637 0.4031 0.2394 1223TIP3 H174568 2.381 1.586 12.959 -0.3784 1.0471 -0.0535 1223TIP3 H274569 2.294 1.479 13.023 0.5249 0.3172 -0.0244 1224TIP3 OH274570 7.205 7.719 13.683 0.2220 -0.6590 -0.2748 1224TIP3 H174571 7.197 7.676 13.598 0.7424 0.1070 -0.7220 1224TIP3 H274572 7.248 7.802 13.664 -1.2002 0.3034 0.4919 1225TIP3 OH274573 0.531 5.775 2.624 0.0211 -0.2370 -0.1573 1225TIP3 H174574 0.580 5.856 2.637 -0.5151 -0.1447 1.6634 1225TIP3 H274575 0.452 5.803 2.577 0.2979 0.1367 -0.4043 1226TIP3 OH274576 9.150 8.157 9.809 -0.1277 -0.3031 -0.2521 1226TIP3 H174577 9.151 8.123 9.898 -1.2537 0.1080 -0.0713 1226TIP3 H274578 9.234 8.203 9.799 0.3722 -1.0867 0.2936 1227TIP3 OH274579 11.829 11.714 3.788 0.1336 -0.3818 -0.6125 1227TIP3 H174580 11.879 11.635 3.770 0.2199 -0.2664 -0.8919 1227TIP3 H274581 11.759 11.686 3.846 1.4486 -0.2649 1.1272 1228TIP3 OH274582 2.852 8.398 10.515 0.2041 0.2545 -0.3266 1228TIP3 H174583 2.906 8.475 10.495 1.2667 -0.9418 -2.4005 1228TIP3 H274584 2.780 8.402 10.451 -1.3109 0.9228 1.3230 1229TIP3 OH274585 0.461 0.990 4.525 0.0659 0.2358 0.3116 1229TIP3 H174586 0.383 1.045 4.521 -0.4173 -0.5235 -1.0831 1229TIP3 H274587 0.482 0.971 4.433 1.0509 -0.7490 0.7212 1230TIP3 OH274588 1.238 0.934 10.478 -0.0804 0.3584 0.1791 1230TIP3 H174589 1.176 1.007 10.478 -0.9375 -0.3137 1.5087 1230TIP3 H274590 1.324 0.975 10.472 -0.5079 1.5447 1.5803 1231TIP3 OH274591 4.563 6.483 12.638 0.1902 0.0836 0.1838 1231TIP3 H174592 4.636 6.428 12.609 2.0462 1.0073 2.7464 1231TIP3 H274593 4.549 6.544 12.565 0.4725 -1.4731 -1.2409 1232TIP3 OH274594 6.940 9.129 12.264 -0.3371 -0.5086 0.4283 1232TIP3 H174595 6.945 9.175 12.180 -2.3756 0.4262 0.7427 1232TIP3 H274596 7.000 9.055 12.255 0.2222 0.1244 -1.4888 1233TIP3 OH274597 9.656 9.700 3.802 0.6379 -0.0470 -0.1829 1233TIP3 H174598 9.585 9.761 3.783 -0.1775 -0.4590 1.3736 1233TIP3 H274599 9.647 9.632 3.735 -0.4623 -0.1020 0.0033 1234TIP3 OH274600 3.485 4.295 13.614 -0.2804 0.1048 0.5707 1234TIP3 H174601 3.474 4.235 13.540 1.3991 0.0023 0.3643 1234TIP3 H274602 3.426 4.368 13.595 0.2850 0.1926 -1.0308 1235TIP3 OH274603 5.766 5.818 11.866 -0.1542 -0.6613 -0.8693 1235TIP3 H174604 5.738 5.747 11.923 0.0692 0.9748 1.4234 1235TIP3 H274605 5.829 5.777 11.806 0.0847 -2.3709 0.4582 1236TIP3 OH274606 2.561 11.494 14.016 0.5415 -0.1150 0.3756 1236TIP3 H174607 2.511 11.475 14.095 0.7769 -0.9356 0.3392 1236TIP3 H274608 2.628 11.557 14.045 -0.2715 0.7155 0.4958 1237TIP3 OH274609 5.181 9.392 12.442 -0.1347 0.5933 1.0683 1237TIP3 H174610 5.172 9.358 12.531 2.0337 1.0418 1.5282 1237TIP3 H274611 5.120 9.466 12.437 0.6666 1.4032 2.6485 1238TIP3 OH274612 8.234 2.494 12.311 0.4255 0.5163 0.1865 1238TIP3 H174613 8.188 2.576 12.292 0.0380 0.1989 -0.2800 1238TIP3 H274614 8.219 2.440 12.233 0.6000 -0.0320 0.5296 1239TIP3 OH274615 0.710 10.973 11.508 0.3105 0.3859 0.2772 1239TIP3 H174616 0.708 10.921 11.427 0.1300 1.8639 -0.7087 1239TIP3 H274617 0.707 10.908 11.578 1.8506 -1.0211 -0.8699 1240TIP3 OH274618 5.199 7.277 15.218 0.0297 -0.2447 -0.4379 1240TIP3 H174619 5.269 7.325 15.174 0.4466 -0.2892 0.1639 1240TIP3 H274620 5.225 7.276 15.310 -1.3798 0.8544 0.0198 1241TIP3 OH274621 2.385 10.286 11.499 0.0738 0.4333 -0.2926 1241TIP3 H174622 2.404 10.376 11.526 0.5414 0.3584 -0.3601 1241TIP3 H274623 2.404 10.233 11.577 1.8165 0.1705 -0.8507 1242TIP3 OH274624 7.746 5.746 14.755 0.3233 0.0268 0.4857 1242TIP3 H174625 7.690 5.756 14.678 0.6528 -0.0926 0.2300 1242TIP3 H274626 7.764 5.652 14.760 2.4879 0.3099 -0.8604 1243TIP3 OH274627 4.171 2.152 3.939 -0.1757 -0.1087 0.0993 1243TIP3 H174628 4.165 2.225 3.878 -0.7581 -0.9248 -0.8416 1243TIP3 H274629 4.226 2.185 4.010 0.4973 0.8626 -0.8444 1244TIP3 OH274630 0.638 8.862 3.241 -0.1386 0.2053 0.2921 1244TIP3 H174631 0.649 8.922 3.315 0.4454 0.9189 -0.3618 1244TIP3 H274632 0.596 8.915 3.173 -0.1760 -0.2938 -0.0801 1245TIP3 OH274633 6.506 1.592 12.827 0.2907 -0.1169 0.0069 1245TIP3 H174634 6.597 1.618 12.844 0.1189 1.8014 -1.6651 1245TIP3 H274635 6.455 1.671 12.843 -1.5683 -1.7537 3.5060 1246TIP3 OH274636 4.286 11.447 5.289 0.5568 -0.3281 -0.3786 1246TIP3 H174637 4.263 11.527 5.242 1.4104 -0.6174 -1.3180 1246TIP3 H274638 4.297 11.381 5.221 0.0560 -1.2098 0.3729 1247TIP3 OH274639 4.571 7.807 2.562 -0.1949 0.2026 0.0607 1247TIP3 H174640 4.593 7.753 2.486 -0.1356 2.5352 -1.6788 1247TIP3 H274641 4.475 7.804 2.566 -0.1714 -2.2966 1.8441 1248TIP3 OH274642 7.449 0.596 13.698 0.3542 -0.7014 0.5530 1248TIP3 H174643 7.357 0.574 13.683 0.6780 -0.6807 -1.8177 1248TIP3 H274644 7.452 0.692 13.689 0.9797 -0.8988 -2.2438 1249TIP3 OH274645 5.044 9.250 2.166 -0.0177 0.6613 0.2626 1249TIP3 H174646 5.138 9.244 2.185 0.0528 -2.1386 -0.6196 1249TIP3 H274647 5.002 9.248 2.252 0.6647 0.6495 0.6078 1250TIP3 OH274648 2.639 8.628 3.281 -0.0376 0.0633 0.2025 1250TIP3 H174649 2.629 8.545 3.236 -0.4606 -0.9009 1.9613 1250TIP3 H274650 2.558 8.639 3.330 0.8183 0.4781 1.5911 1251TIP3 OH274651 3.990 11.646 13.697 -0.9139 0.1276 0.3556 1251TIP3 H174652 4.066 11.594 13.671 -2.0684 -2.6346 1.9923 1251TIP3 H274653 4.025 11.714 13.753 0.6745 1.2446 -1.8417 1252TIP3 OH274654 10.887 4.840 4.377 0.0526 -0.3812 0.1771 1252TIP3 H174655 10.792 4.842 4.385 -0.0443 -1.0042 -0.6568 1252TIP3 H274656 10.913 4.759 4.422 0.1500 -0.4088 0.0713 1253TIP3 OH274657 8.189 2.182 11.641 -0.2648 0.2453 -0.3609 1253TIP3 H174658 8.231 2.258 11.682 -0.4366 -0.0412 0.3553 1253TIP3 H274659 8.223 2.107 11.690 -0.2631 -0.1276 -0.9249 1254TIP3 OH274660 6.671 11.377 9.499 -0.4740 -0.7977 0.3974 1254TIP3 H174661 6.662 11.468 9.471 0.4575 -0.0005 2.4551 1254TIP3 H274662 6.717 11.334 9.427 0.4534 0.7391 0.0142 1255TIP3 OH274663 1.078 3.434 14.140 0.6473 0.4162 -0.0597 1255TIP3 H174664 1.001 3.392 14.101 -0.5768 1.3283 1.2787 1255TIP3 H274665 1.080 3.521 14.101 1.1520 0.3227 -0.2518 1256TIP3 OH274666 8.671 2.315 10.572 0.0563 -0.0217 -0.2206 1256TIP3 H174667 8.660 2.379 10.502 -0.4775 -0.4108 -0.5051 1256TIP3 H274668 8.699 2.235 10.528 2.8911 0.5705 0.3625 1257TIP3 OH274669 4.364 1.448 10.319 0.2609 0.3327 -0.2525 1257TIP3 H174670 4.407 1.371 10.283 0.2051 -0.0359 0.4422 1257TIP3 H274671 4.421 1.476 10.391 -1.1618 -0.8245 1.4069 1258TIP3 OH274672 6.004 10.810 13.762 -0.0107 0.5032 0.1596 1258TIP3 H174673 5.931 10.870 13.750 -0.4804 -0.2259 -0.6519 1258TIP3 H274674 5.966 10.734 13.806 -0.3162 -0.9521 -2.4243 1259TIP3 OH274675 4.836 0.739 12.495 0.1274 0.0456 -0.4118 1259TIP3 H174676 4.792 0.740 12.410 -0.0400 2.0132 -0.3479 1259TIP3 H274677 4.863 0.829 12.510 -1.6910 0.2454 2.5639 1260TIP3 OH274678 9.645 2.327 2.628 -0.9162 0.0392 -0.2445 1260TIP3 H174679 9.686 2.329 2.541 -1.9320 -0.5533 -0.7569 1260TIP3 H274680 9.650 2.418 2.658 -0.7741 0.3031 -1.0313 1261TIP3 OH274681 8.142 11.091 12.292 -0.0175 -0.0440 0.5108 1261TIP3 H174682 8.182 11.010 12.321 0.8284 0.1361 -0.1007 1261TIP3 H274683 8.055 11.092 12.333 0.0746 -1.1098 0.7519 1262TIP3 OH274684 1.983 4.439 11.579 0.4467 0.0246 -0.2448 1262TIP3 H174685 1.943 4.384 11.646 -1.0083 -0.5350 -1.5221 1262TIP3 H274686 1.948 4.526 11.595 0.9712 0.1381 0.3659 1263TIP3 OH274687 0.544 3.528 9.702 0.7353 -0.0196 0.0518 1263TIP3 H174688 0.520 3.481 9.622 -1.7391 0.6661 0.2824 1263TIP3 H274689 0.568 3.615 9.673 0.8599 -0.0802 -0.0246 1264TIP3 OH274690 6.648 9.852 14.675 0.1403 -0.4682 -0.0548 1264TIP3 H174691 6.578 9.899 14.722 0.9639 -1.7537 2.6642 1264TIP3 H274692 6.729 9.886 14.712 0.8808 -0.9983 -1.1356 1265TIP3 OH274693 7.008 10.794 13.219 0.0716 -0.5509 0.3485 1265TIP3 H174694 6.960 10.718 13.187 -0.4007 0.2332 -0.8545 1265TIP3 H274695 6.979 10.804 13.310 -0.6372 -1.1992 0.2007 1266TIP3 OH274696 6.296 0.149 11.540 -0.5675 -0.1014 -0.3264 1266TIP3 H174697 6.313 0.225 11.484 0.8427 0.7873 1.2079 1266TIP3 H274698 6.208 0.163 11.574 -0.6464 0.4181 -0.7323 1267TIP3 OH274699 9.651 1.869 14.557 0.0273 1.2473 0.4171 1267TIP3 H174700 9.622 1.959 14.541 -1.8580 0.3106 -1.9422 1267TIP3 H274701 9.586 1.833 14.617 0.7827 1.3909 1.3628 1268TIP3 OH274702 10.971 9.185 2.877 -0.0399 -0.4728 -0.0709 1268TIP3 H174703 10.926 9.134 2.944 0.5201 -0.8852 -0.0029 1268TIP3 H274704 11.051 9.215 2.920 0.4388 -0.9390 -0.6175 1269TIP3 OH274705 8.669 9.067 13.823 -0.0220 -0.2151 0.2069 1269TIP3 H174706 8.723 8.989 13.812 -0.0429 -0.0879 -0.9846 1269TIP3 H274707 8.626 9.078 13.738 -3.2412 -1.2567 1.5586 1270TIP3 OH274708 11.321 8.623 11.837 -0.6268 -0.0957 -0.5355 1270TIP3 H174709 11.382 8.608 11.765 -0.8089 -0.7748 -0.5570 1270TIP3 H274710 11.375 8.656 11.908 -0.2069 -0.8559 -0.4992 1271TIP3 OH274711 6.928 3.334 3.155 -0.2956 -0.0364 -0.1669 1271TIP3 H174712 6.940 3.262 3.218 -1.8675 -0.3595 -0.2014 1271TIP3 H274713 7.017 3.365 3.138 0.2433 -0.3456 1.7434 1272TIP3 OH274714 11.802 6.019 1.861 -0.6128 -0.3749 0.5404 1272TIP3 H174715 11.839 6.093 1.813 0.8634 0.2633 2.5149 1272TIP3 H274716 11.749 6.058 1.930 -0.7883 -1.1823 0.8850 1273TIP3 OH274717 0.169 2.404 1.980 0.0155 0.0725 0.1140 1273TIP3 H174718 0.150 2.495 2.003 -1.9961 0.1074 -1.3812 1273TIP3 H274719 0.246 2.409 1.923 -0.0082 0.8383 0.1392 1274TIP3 OH274720 3.444 9.490 10.755 -0.4792 0.1786 0.3410 1274TIP3 H174721 3.483 9.577 10.764 -1.9343 0.9937 -0.7489 1274TIP3 H274722 3.354 9.507 10.728 -1.2633 -1.6422 1.5946 1275TIP3 OH274723 2.384 4.170 14.043 0.4206 0.6786 -0.0610 1275TIP3 H174724 2.470 4.130 14.036 1.1877 2.3056 -0.4977 1275TIP3 H274725 2.346 4.132 14.122 0.7919 -1.3692 -0.8123 1276TIP3 OH274726 2.863 3.225 3.889 1.0669 0.1258 0.4146 1276TIP3 H174727 2.895 3.251 3.802 0.7634 -0.1268 0.2269 1276TIP3 H274728 2.910 3.283 3.949 0.2046 1.3344 -0.0181 1277TIP3 OH274729 8.410 8.273 1.880 0.2286 0.5118 0.3398 1277TIP3 H174730 8.336 8.235 1.929 0.3493 0.9645 0.8871 1277TIP3 H274731 8.425 8.358 1.922 1.7258 -0.0053 0.9317 1278TIP3 OH274732 9.162 10.833 12.532 0.3018 0.0509 0.1711 1278TIP3 H174733 9.201 10.919 12.548 0.7339 0.1442 -1.2679 1278TIP3 H274734 9.068 10.850 12.527 0.3790 0.4339 -0.0348 1279TIP3 OH274735 11.502 1.374 10.442 0.0981 0.0084 0.3447 1279TIP3 H174736 11.597 1.380 10.436 0.0253 1.9146 0.3695 1279TIP3 H274737 11.478 1.303 10.383 1.4391 0.4457 -0.7721 1280TIP3 OH274738 11.171 10.214 4.125 0.0555 -0.0348 -0.3862 1280TIP3 H174739 11.193 10.124 4.100 -0.7387 -0.8001 1.4953 1280TIP3 H274740 11.229 10.234 4.198 -0.3275 0.6769 -0.2608 1281TIP3 OH274741 1.408 6.731 5.497 -0.6328 0.4832 -0.0073 1281TIP3 H174742 1.338 6.719 5.433 0.8369 3.4843 -2.4149 1281TIP3 H274743 1.363 6.756 5.578 -2.3816 0.0731 -0.8082 1282TIP3 OH274744 9.159 0.541 5.674 0.1494 0.4898 -0.2599 1282TIP3 H174745 9.136 0.608 5.610 -1.4686 1.9163 1.6480 1282TIP3 H274746 9.078 0.491 5.686 0.5964 -0.1336 0.2455 1283TIP3 OH274747 11.387 1.123 11.946 0.1981 -0.5001 -0.2389 1283TIP3 H174748 11.417 1.063 12.014 -1.1120 -0.0017 0.8301 1283TIP3 H274749 11.367 1.067 11.871 -0.3775 -1.3226 0.5147 1284TIP3 OH274750 7.430 9.708 14.893 -0.5088 -0.1774 -0.3692 1284TIP3 H174751 7.447 9.622 14.931 0.9237 0.1227 -0.3001 1284TIP3 H274752 7.492 9.715 14.821 -0.2539 1.0141 -0.0454 1285TIP3 OH274753 5.713 9.061 6.086 -0.5185 -0.5148 -0.2109 1285TIP3 H174754 5.619 9.074 6.074 -0.5022 -0.0750 0.0998 1285TIP3 H274755 5.722 8.967 6.106 -0.6909 -0.9411 -1.9845 1286TIP3 OH274756 1.438 11.980 4.011 -0.3355 -0.0224 -0.2881 1286TIP3 H174757 1.492 11.935 4.076 -1.4698 -2.0804 -0.6809 1286TIP3 H274758 1.495 11.988 3.934 0.5178 1.0597 0.4320 1287TIP3 OH274759 7.969 7.923 0.915 0.1936 -0.1530 0.0597 1287TIP3 H174760 8.001 7.844 0.960 -0.3635 -0.0725 0.6234 1287TIP3 H274761 8.020 7.927 0.834 -0.0465 -1.3278 -0.1763 1288TIP3 OH274762 1.650 2.637 3.988 -1.0325 -0.1762 0.3594 1288TIP3 H174763 1.710 2.712 3.986 -0.5756 -0.5076 1.0968 1288TIP3 H274764 1.606 2.639 3.903 0.7419 -0.4881 -0.6251 1289TIP3 OH274765 1.421 11.951 13.119 0.1281 -0.5472 0.8822 1289TIP3 H174766 1.449 12.030 13.166 0.8080 -0.1556 -0.1394 1289TIP3 H274767 1.478 11.882 13.153 3.3488 0.4234 -1.9076 1290TIP3 OH274768 7.733 9.387 15.003 -0.3284 -0.0692 0.0514 1290TIP3 H174769 7.733 9.455 15.070 -0.3538 -0.6356 0.6329 1290TIP3 H274770 7.761 9.308 15.049 -0.1085 -0.4143 -0.6590 1291TIP3 OH274771 4.632 2.569 13.937 0.4290 0.1084 0.7767 1291TIP3 H174772 4.562 2.635 13.942 0.6091 0.2230 2.4742 1291TIP3 H274773 4.705 2.609 13.984 1.1750 -0.5564 0.1880 1292TIP3 OH274774 3.721 1.957 12.167 0.5699 -0.1996 0.2601 1292TIP3 H174775 3.658 1.975 12.237 -0.8752 0.0426 -1.0271 1292TIP3 H274776 3.786 2.026 12.174 -0.5715 0.9190 0.2590 1293TIP3 OH274777 5.906 11.378 11.580 -0.3417 -0.1278 -0.2837 1293TIP3 H174778 5.887 11.466 11.614 0.0750 -0.7401 1.6637 1293TIP3 H274779 5.863 11.376 11.495 -2.2204 1.2392 0.5506 1294TIP3 OH274780 11.600 0.444 0.646 -0.6491 -0.4121 -0.8793 1294TIP3 H174781 11.535 0.500 0.689 -0.1354 -1.1902 0.9882 1294TIP3 H274782 11.552 0.364 0.624 0.1727 -2.3305 3.3327 1295TIP3 OH274783 8.856 2.238 1.393 0.3233 0.2477 -1.1363 1295TIP3 H174784 8.827 2.309 1.450 0.4185 -1.3719 1.0776 1295TIP3 H274785 8.951 2.238 1.400 0.4387 0.8576 -2.4122 1296TIP3 OH274786 9.553 9.284 2.766 0.2784 -0.4259 -0.2427 1296TIP3 H174787 9.614 9.351 2.796 -0.7928 -0.3833 2.0946 1296TIP3 H274788 9.580 9.204 2.812 0.3396 -1.1248 -1.4622 1297TIP3 OH274789 10.190 0.555 14.365 0.4544 -0.0475 0.0212 1297TIP3 H174790 10.229 0.619 14.424 -2.0237 0.6916 1.0038 1297TIP3 H274791 10.099 0.547 14.395 -0.6198 -0.5098 -2.9986 1298TIP3 OH274792 11.586 0.243 10.428 0.4443 0.3936 0.1619 1298TIP3 H174793 11.532 0.207 10.498 1.2854 -0.1011 0.5604 1298TIP3 H274794 11.648 0.301 10.472 -1.0176 2.5837 -0.4735 1299TIP3 OH274795 0.232 4.547 14.690 0.0747 0.3979 -0.5379 1299TIP3 H174796 0.167 4.556 14.620 -0.3420 4.8435 0.0977 1299TIP3 H274797 0.200 4.605 14.759 1.3296 -2.4778 2.7504 1300TIP3 OH274798 9.284 11.759 10.829 0.0454 0.3348 0.4198 1300TIP3 H174799 9.356 11.789 10.885 0.8287 0.8122 -0.8055 1300TIP3 H274800 9.226 11.712 10.889 2.4902 -2.0828 1.0941 1301TIP3 OH274801 3.371 5.926 9.131 -0.1918 0.7194 0.0582 1301TIP3 H174802 3.325 5.906 9.050 -1.2410 1.1688 0.5197 1301TIP3 H274803 3.457 5.958 9.103 -0.3399 0.3391 -0.8480 1302TIP3 OH274804 1.969 9.289 11.765 0.2171 -0.4566 -0.5164 1302TIP3 H174805 1.979 9.382 11.748 0.1891 -0.3551 -0.0029 1302TIP3 H274806 1.989 9.246 11.682 -0.9128 0.0625 -1.0796 1303TIP3 OH274807 5.807 10.040 11.473 0.0315 0.1065 -0.1282 1303TIP3 H174808 5.849 10.023 11.558 1.9367 -2.3516 -1.4063 1303TIP3 H274809 5.714 10.029 11.490 0.2499 0.8959 1.8698 1304TIP3 OH274810 0.408 9.733 0.434 0.0138 -0.0682 0.1321 1304TIP3 H174811 0.395 9.757 0.526 -0.5062 1.4771 -0.3033 1304TIP3 H274812 0.319 9.721 0.400 0.0719 1.3644 -0.6216 1305TIP3 OH274813 3.964 9.276 0.412 -0.1509 1.1245 0.3290 1305TIP3 H174814 3.960 9.240 0.324 0.9966 -1.0722 1.0792 1305TIP3 H274815 3.919 9.211 0.467 -2.3737 3.2452 1.2155 1306TIP3 OH274816 9.084 2.453 0.434 0.6889 -0.1965 -0.0725 1306TIP3 H174817 9.178 2.433 0.444 0.1595 -2.2967 1.3887 1306TIP3 H274818 9.056 2.480 0.521 -0.4931 -1.8134 0.0857 1307TIP3 OH274819 9.428 5.619 1.605 0.2710 0.2101 0.2180 1307TIP3 H174820 9.453 5.685 1.540 1.3321 -0.9544 -0.5867 1307TIP3 H274821 9.337 5.599 1.583 -0.1314 1.5112 0.5883 1308TIP3 OH274822 8.408 11.942 1.171 0.0668 -0.2205 0.0239 1308TIP3 H174823 8.316 11.952 1.147 -0.3200 0.3488 1.6104 1308TIP3 H274824 8.417 11.851 1.198 0.0422 -0.3470 -0.3859 1309TIP3 OH274825 2.359 3.404 11.505 -0.0027 -0.4978 0.0161 1309TIP3 H174826 2.311 3.357 11.436 0.2833 -1.1575 0.2662 1309TIP3 H274827 2.450 3.402 11.476 0.0927 -0.6182 0.3289 1310TIP3 OH274828 0.935 11.634 2.241 0.1776 -0.8370 0.1883 1310TIP3 H174829 0.880 11.589 2.305 -0.1288 2.0156 2.1270 1310TIP3 H274830 0.873 11.680 2.185 0.4765 0.5893 0.9780 1311TIP3 OH274831 9.598 9.761 13.450 0.5764 -0.1168 -0.0856 1311TIP3 H174832 9.521 9.739 13.397 1.2121 0.5013 -1.3126 1311TIP3 H274833 9.564 9.770 13.539 -0.6974 -0.2596 -0.5363 1312TIP3 OH274834 3.513 11.417 2.683 0.3222 0.2476 0.5802 1312TIP3 H174835 3.546 11.401 2.772 0.3034 1.6349 0.8606 1312TIP3 H274836 3.564 11.358 2.628 0.4657 -0.5002 1.4849 1313TIP3 OH274837 5.413 9.247 0.032 0.7335 0.9796 -0.9072 1313TIP3 H174838 5.428 9.341 0.045 -2.6790 1.6869 -0.9455 1313TIP3 H274839 5.452 9.206 0.108 -1.3536 2.9871 1.4506 1314TIP3 OH274840 5.773 10.482 9.516 -0.8294 0.5684 0.3074 1314TIP3 H174841 5.715 10.434 9.457 -1.5424 1.3379 0.3567 1314TIP3 H274842 5.828 10.535 9.459 0.5214 -0.8625 0.2086 1315TIP3 OH274843 2.283 2.205 10.619 -0.2825 -0.2200 0.2918 1315TIP3 H174844 2.220 2.220 10.548 0.7721 0.4621 -0.5348 1315TIP3 H274845 2.325 2.290 10.632 2.6026 -1.2434 -1.2939 1316TIP3 OH274846 5.164 2.164 4.703 -0.1350 -0.2433 0.1474 1316TIP3 H174847 5.239 2.138 4.756 2.0601 -0.4537 -2.8014 1316TIP3 H274848 5.165 2.259 4.704 1.4675 -0.1881 -1.3756 1317TIP3 OH274849 1.061 3.710 14.640 0.7235 1.0343 -0.5396 1317TIP3 H174850 1.078 3.658 14.562 1.1374 0.5081 -0.1019 1317TIP3 H274851 0.982 3.760 14.619 -0.4086 -0.6706 -0.5299 1318TIP3 OH274852 3.102 8.954 1.312 -0.3088 0.1391 -0.2959 1318TIP3 H174853 3.030 8.933 1.251 0.9132 -0.8300 -1.4697 1318TIP3 H274854 3.106 9.049 1.312 -1.7777 0.2335 0.0349 1319TIP3 OH274855 3.353 4.147 0.408 0.4925 -0.1410 -0.1710 1319TIP3 H174856 3.335 4.201 0.486 -2.8561 0.3302 -1.0919 1319TIP3 H274857 3.399 4.206 0.348 -1.0758 1.0470 -0.2727 1320TIP3 OH274858 4.692 9.096 13.895 -0.1814 -0.3254 0.1051 1320TIP3 H174859 4.721 9.006 13.878 0.2834 -0.4668 1.4975 1320TIP3 H274860 4.772 9.142 13.919 0.2976 1.4620 -4.0423 1321TIP3 OH274861 3.343 10.622 14.543 0.0096 0.6825 -0.2349 1321TIP3 H174862 3.261 10.667 14.564 -1.2486 -1.8130 0.6655 1321TIP3 H274863 3.330 10.588 14.455 0.2424 0.6545 -0.2568 1322TIP3 OH274864 4.706 8.296 15.085 0.2525 0.4150 -0.7003 1322TIP3 H174865 4.798 8.317 15.070 0.3377 0.1120 -0.5993 1322TIP3 H274866 4.688 8.329 15.173 0.5392 -0.4442 -0.3186 1323TIP3 OH274867 5.631 6.581 13.980 -0.7457 -0.1439 0.1361 1323TIP3 H174868 5.557 6.540 14.025 0.6490 -1.3515 1.4289 1323TIP3 H274869 5.592 6.654 13.931 -2.8268 -0.9717 0.4554 1324TIP3 OH274870 11.387 0.749 12.243 0.3227 0.0683 0.3241 1324TIP3 H174871 11.432 0.699 12.175 1.0600 -0.6388 1.3131 1324TIP3 H274872 11.442 0.740 12.320 -1.3795 -0.6407 1.5178 1325TIP3 OH274873 2.552 1.735 1.461 -0.3036 0.4570 -0.0392 1325TIP3 H174874 2.607 1.809 1.488 -1.1679 1.2324 -0.3504 1325TIP3 H274875 2.509 1.707 1.541 -1.4058 1.5225 -0.2284 1326TIP3 OH274876 5.493 7.442 11.597 0.2467 -0.3218 0.1479 1326TIP3 H174877 5.440 7.508 11.642 -1.6121 -0.7292 -1.2997 1326TIP3 H274878 5.480 7.362 11.648 0.2745 -0.1838 0.3713 1327TIP3 OH274879 10.216 10.405 9.897 -0.4930 -0.1818 -0.1588 1327TIP3 H174880 10.306 10.372 9.896 -0.6729 -0.7470 0.7584 1327TIP3 H274881 10.166 10.336 9.940 -1.3192 0.2430 -0.4263 1328TIP3 OH274882 0.167 8.746 9.358 0.3432 -0.0925 -0.1953 1328TIP3 H174883 0.107 8.774 9.427 0.5233 1.6959 -0.6960 1328TIP3 H274884 0.131 8.663 9.326 0.3210 -1.0188 2.0738 1329TIP3 OH274885 6.850 1.725 14.583 0.0920 -0.0568 0.2187 1329TIP3 H174886 6.872 1.645 14.535 -1.4840 -0.2789 -0.1907 1329TIP3 H274887 6.880 1.709 14.672 -0.5911 -1.3059 0.2460 1330TIP3 OH274888 7.238 3.014 0.380 -0.2482 -0.4012 0.1677 1330TIP3 H174889 7.234 2.922 0.403 0.9280 -0.0273 2.1133 1330TIP3 H274890 7.220 3.017 0.286 0.1544 -2.6354 -0.0180 1331TIP3 OH274891 11.037 9.702 10.481 -0.5027 -0.1350 -0.3365 1331TIP3 H174892 11.117 9.702 10.534 1.2785 0.7487 -2.8255 1331TIP3 H274893 10.979 9.763 10.525 0.6099 0.0095 1.0054 1332TIP3 OH274894 3.213 8.798 0.035 0.1692 0.5206 -0.0835 1332TIP3 H174895 3.229 8.784 0.128 0.9443 0.0570 -0.2836 1332TIP3 H274896 3.189 8.891 0.029 -3.7798 -0.2224 1.0927 1333TIP3 OH274897 9.655 8.972 11.344 -0.0190 -0.3280 -0.5262 1333TIP3 H174898 9.717 8.899 11.334 0.8534 0.2484 0.4380 1333TIP3 H274899 9.701 9.047 11.306 -0.0917 0.1258 0.2664 1334TIP3 OH274900 10.317 11.672 11.155 -0.0641 -0.0891 -0.4225 1334TIP3 H174901 10.317 11.768 11.150 0.0937 -0.0970 -0.5611 1334TIP3 H274902 10.253 11.652 11.223 -0.0367 0.1191 -0.3331 1335TIP3 OH274903 3.926 2.911 11.916 0.5065 -0.2707 -0.0977 1335TIP3 H174904 3.875 2.963 11.978 0.2626 2.9180 -2.7047 1335TIP3 H274905 4.015 2.916 11.948 1.2342 5.1455 -1.8892 1336TIP3 OH274906 10.486 1.751 4.485 -0.1425 -0.0851 -0.6041 1336TIP3 H174907 10.491 1.736 4.391 0.8225 0.8051 -0.7038 1336TIP3 H274908 10.526 1.673 4.524 1.3628 0.4675 -1.0031 1337TIP3 OH274909 6.498 10.651 1.235 0.6869 0.2361 0.3343 1337TIP3 H174910 6.566 10.584 1.225 0.8641 0.6372 -1.4157 1337TIP3 H274911 6.455 10.655 1.150 0.4918 2.1463 0.4830 1338TIP3 OH274912 2.778 8.404 5.475 0.6814 0.0402 0.2103 1338TIP3 H174913 2.830 8.411 5.395 0.7072 1.0133 0.3113 1338TIP3 H274914 2.842 8.398 5.545 0.9096 -5.2484 0.0124 1339TIP3 OH274915 7.380 11.801 3.170 0.3601 0.3697 -0.3171 1339TIP3 H174916 7.421 11.747 3.238 0.1092 0.7089 0.1109 1339TIP3 H274917 7.394 11.752 3.089 0.6220 -0.0644 -0.0157 1340TIP3 OH274918 3.868 3.903 14.298 0.6476 0.1968 -0.5480 1340TIP3 H174919 3.795 3.888 14.358 0.9063 -2.5434 -0.8103 1340TIP3 H274920 3.935 3.841 14.326 2.3953 1.6923 -1.1873 1341TIP3 OH274921 7.774 6.501 14.488 -0.3833 -0.5317 0.2396 1341TIP3 H174922 7.746 6.582 14.446 1.4118 1.4194 2.5341 1341TIP3 H274923 7.704 6.479 14.550 -0.7962 -0.6795 -0.2714 1342TIP3 OH274924 6.546 0.881 14.937 0.7776 -0.8087 0.1237 1342TIP3 H174925 6.613 0.914 14.998 -0.6707 1.1558 0.7389 1342TIP3 H274926 6.471 0.860 14.992 0.0599 -0.7118 -0.7951 1343TIP3 OH274927 11.547 2.516 0.087 -0.0187 -0.2009 -0.2626 1343TIP3 H174928 11.499 2.595 0.112 -3.1672 -2.0358 0.0335 1343TIP3 H274929 11.591 2.488 0.167 0.7082 0.9531 -0.2433 1344TIP3 OH274930 4.098 8.556 5.133 -0.2064 0.0819 0.4308 1344TIP3 H174931 4.082 8.542 5.039 -1.3302 -0.6934 0.7116 1344TIP3 H274932 4.022 8.517 5.176 -0.0958 1.1313 1.6375 1345TIP3 OH274933 9.224 6.130 2.262 -0.0009 -0.2558 0.6515 1345TIP3 H174934 9.212 6.199 2.197 -0.4723 -1.7440 -0.9149 1345TIP3 H274935 9.144 6.078 2.258 0.6380 -1.3420 1.2523 1346TIP3 OH274936 1.080 7.421 14.144 0.3002 0.2215 0.9066 1346TIP3 H174937 1.033 7.373 14.212 0.0484 0.7715 1.1285 1346TIP3 H274938 1.172 7.402 14.161 0.2002 -0.2853 0.9087 1347TIP3 OH274939 3.858 9.211 12.548 -0.2074 0.6862 -0.2032 1347TIP3 H174940 3.777 9.231 12.502 -0.5198 -1.7519 -0.8674 1347TIP3 H274941 3.853 9.117 12.567 2.8859 0.1542 -1.2691 1348TIP3 OH274942 5.044 10.506 5.482 0.0378 -0.7864 0.4306 1348TIP3 H174943 5.051 10.447 5.557 3.0011 -1.2396 -0.0837 1348TIP3 H274944 5.018 10.449 5.410 -0.8768 -0.7144 0.6922 1349TIP3 OH274945 0.662 2.618 1.047 0.1806 0.3212 0.0878 1349TIP3 H174946 0.726 2.593 1.114 0.7758 -1.1612 -0.9968 1349TIP3 H274947 0.710 2.616 0.965 -0.8503 0.8611 -0.5485 1350TIP3 OH274948 0.680 1.522 5.424 0.6206 0.3296 0.2873 1350TIP3 H174949 0.672 1.598 5.365 1.4598 0.6305 0.5484 1350TIP3 H274950 0.771 1.523 5.452 0.3018 0.0279 1.3850 1351TIP3 OH274951 3.929 5.414 9.313 -0.1512 -0.1137 -0.6686 1351TIP3 H174952 3.989 5.340 9.314 -0.6427 -0.5210 -1.0760 1351TIP3 H274953 3.915 5.435 9.406 0.0414 -0.4880 -0.5560 1352TIP3 OH274954 11.543 11.179 3.937 0.0445 0.3942 0.5326 1352TIP3 H174955 11.495 11.098 3.915 -0.2337 0.4929 0.7658 1352TIP3 H274956 11.553 11.224 3.854 0.3525 0.0362 0.3747 1353TIP3 OH274957 9.219 6.967 1.300 -0.0751 -0.3822 -0.0986 1353TIP3 H174958 9.270 6.902 1.349 1.4461 -0.8308 -2.1381 1353TIP3 H274959 9.265 7.050 1.315 -0.5090 -0.2367 0.4441 1354TIP3 OH274960 8.833 2.999 12.305 0.1715 -0.1899 -0.0586 1354TIP3 H174961 8.775 2.991 12.381 0.0082 0.5833 -0.0965 1354TIP3 H274962 8.907 3.051 12.337 0.3376 -0.2710 -0.3062 1355TIP3 OH274963 0.543 0.468 11.340 -0.4399 -0.0918 0.0853 1355TIP3 H174964 0.489 0.526 11.393 -0.1532 -1.2706 1.7376 1355TIP3 H274965 0.493 0.456 11.260 -1.3555 0.9540 0.4693 1356TIP3 OH274966 9.781 5.116 9.464 0.0232 -0.0728 0.2395 1356TIP3 H174967 9.748 5.027 9.473 -0.2694 -0.1267 -1.0967 1356TIP3 H274968 9.850 5.109 9.397 0.5260 0.5792 0.6754 1357TIP3 OH274969 11.779 3.029 5.892 -0.5503 -0.2374 0.8627 1357TIP3 H174970 11.828 3.033 5.809 0.1633 1.4468 1.3240 1357TIP3 H274971 11.810 2.948 5.934 1.7102 0.6459 1.0276 1358TIP3 OH274972 5.529 6.066 3.544 -0.4109 -0.4174 0.0960 1358TIP3 H174973 5.561 6.129 3.479 -0.7060 0.4750 0.7930 1358TIP3 H274974 5.604 6.009 3.561 0.1418 0.2850 0.0838 1359TIP3 OH274975 0.743 10.736 0.552 -0.2207 0.0524 -0.0999 1359TIP3 H174976 0.717 10.735 0.460 0.1061 -0.4368 -0.1889 1359TIP3 H274977 0.661 10.744 0.600 -0.4234 -0.0926 -0.4222 1360TIP3 OH274978 5.468 1.568 14.366 0.1419 0.4350 -0.5502 1360TIP3 H174979 5.414 1.489 14.366 0.9587 -0.1382 -0.5495 1360TIP3 H274980 5.552 1.539 14.331 0.1896 1.4982 -1.3604 1361TIP3 OH274981 3.455 0.415 11.659 -0.2385 -0.2032 0.0651 1361TIP3 H174982 3.486 0.435 11.571 0.3571 -1.5744 -0.0642 1361TIP3 H274983 3.518 0.460 11.717 -0.8000 0.9393 -0.1861 1362TIP3 OH274984 3.223 2.229 9.913 0.5884 0.1256 0.7858 1362TIP3 H174985 3.263 2.150 9.951 -0.8073 -1.1441 -0.3073 1362TIP3 H274986 3.298 2.281 9.885 1.5902 -2.2115 -1.2564 1363TIP3 OH274987 1.032 6.866 13.526 0.3648 0.0783 0.2447 1363TIP3 H174988 1.034 6.957 13.556 -1.8098 1.0742 -2.2471 1363TIP3 H274989 1.105 6.860 13.464 -1.5479 1.3729 -2.3638 1364TIP3 OH274990 7.585 9.148 0.734 -0.3933 -0.4526 -0.1051 1364TIP3 H174991 7.661 9.186 0.691 0.1488 0.0251 1.2053 1364TIP3 H274992 7.547 9.089 0.670 1.5713 -1.3527 -0.5038 1365TIP3 OH274993 3.232 3.088 4.772 0.4654 0.4344 0.0008 1365TIP3 H174994 3.306 3.040 4.735 -1.3349 -2.9633 0.4480 1365TIP3 H274995 3.236 3.071 4.866 0.5439 2.4722 0.4229 1366TIP3 OH274996 0.269 9.299 3.782 0.3515 0.1989 0.5059 1366TIP3 H174997 0.350 9.346 3.763 -0.0669 0.5542 -0.4544 1366TIP3 H274998 0.200 9.366 3.776 -0.3338 -0.6093 -1.5746 1367TIP3 OH274999 5.542 9.308 12.341 -0.5420 0.1897 0.4877 1367TIP3 H175000 5.490 9.373 12.295 -0.0696 0.2881 0.0898 1367TIP3 H275001 5.633 9.338 12.333 -0.2952 -0.6059 0.1335 1368TIP3 OH275002 1.374 2.664 4.974 -0.0112 0.4591 0.1382 1368TIP3 H175003 1.306 2.728 4.991 -0.3770 -0.0586 0.6480 1368TIP3 H275004 1.400 2.632 5.060 -0.1534 -0.4094 -0.1280 1369TIP3 OH275005 2.892 1.729 11.779 0.5698 -0.4320 0.2604 1369TIP3 H175006 2.935 1.680 11.849 -1.2530 0.1395 1.8684 1369TIP3 H275007 2.921 1.819 11.791 -0.3260 -0.2025 0.7792 1370TIP3 OH275008 8.600 5.919 2.239 0.2288 -0.6573 -0.4020 1370TIP3 H175009 8.632 5.903 2.150 -0.1626 -2.4236 -0.2770 1370TIP3 H275010 8.550 6.000 2.233 -2.7595 -2.4711 -2.6488 1371TIP3 OH275011 9.830 3.744 3.128 0.2163 -0.1336 0.2588 1371TIP3 H175012 9.815 3.652 3.152 -2.0357 0.1433 0.2061 1371TIP3 H275013 9.833 3.744 3.033 -0.4618 -0.0922 0.2318 1372TIP3 OH275014 3.573 7.421 10.389 0.0940 0.2074 -0.2818 1372TIP3 H175015 3.597 7.416 10.482 1.5016 -2.0069 -0.6777 1372TIP3 H275016 3.656 7.437 10.345 -0.4435 0.4653 -1.2099 1373TIP3 OH275017 11.582 7.753 14.553 -0.3710 -0.1609 -0.0131 1373TIP3 H175018 11.498 7.730 14.515 -0.9655 0.4500 0.8860 1373TIP3 H275019 11.573 7.731 14.646 -0.1652 1.5363 0.4315 1374TIP3 OH275020 2.170 6.028 1.182 0.2360 -0.1798 0.0706 1374TIP3 H175021 2.221 5.951 1.157 0.2394 -0.1949 0.1247 1374TIP3 H275022 2.166 6.025 1.277 0.5184 0.0643 0.0952 1375TIP3 OH275023 3.813 3.893 14.837 0.1670 -0.2039 -0.3383 1375TIP3 H175024 3.797 3.928 14.924 -0.3800 0.1891 -0.5915 1375TIP3 H275025 3.836 3.801 14.851 1.5186 0.2140 0.3249 1376TIP3 OH275026 7.106 11.902 13.082 0.1336 -0.0106 -0.5479 1376TIP3 H175027 7.162 11.943 13.149 0.5459 -0.1768 -0.7839 1376TIP3 H275028 7.095 11.969 13.015 -2.4551 1.1026 0.8694 1377TIP3 OH275029 4.251 11.586 3.033 -0.7027 0.5578 -0.3226 1377TIP3 H175030 4.277 11.675 3.057 -2.2705 0.7406 0.9092 1377TIP3 H275031 4.327 11.532 3.053 0.4831 1.6526 -1.6239 1378TIP3 OH275032 7.649 2.342 4.664 0.5867 -0.2678 0.2945 1378TIP3 H175033 7.695 2.274 4.614 0.1436 0.3763 -1.0352 1378TIP3 H275034 7.716 2.378 4.722 1.0819 -1.1586 0.2991 1379TIP3 OH275035 9.329 8.275 10.923 0.0518 -0.6809 0.2011 1379TIP3 H175036 9.345 8.354 10.871 -0.9012 -0.5682 0.0725 1379TIP3 H275037 9.381 8.288 11.002 -1.3008 0.8231 0.9032 1380TIP3 OH275038 7.002 2.926 3.622 -0.6835 -0.1623 -0.2182 1380TIP3 H175039 7.012 2.907 3.715 0.1929 -1.6753 -0.5934 1380TIP3 H275040 6.929 2.870 3.593 -1.5739 0.9837 -0.2756 1381TIP3 OH275041 7.757 6.339 5.677 0.6182 -0.0488 -0.2208 1381TIP3 H175042 7.808 6.403 5.628 1.4133 0.7687 1.6124 1381TIP3 H275043 7.795 6.254 5.652 1.4543 0.4008 -0.4933 1382TIP3 OH275044 7.213 9.498 0.478 -0.1127 0.3934 -0.1477 1382TIP3 H175045 7.275 9.456 0.538 -1.8711 -1.0242 0.7661 1382TIP3 H275046 7.254 9.582 0.456 2.3303 -0.6856 0.0168 1383TIP3 OH275047 9.498 1.500 0.662 0.7887 0.0872 -0.2357 1383TIP3 H175048 9.409 1.498 0.698 1.0284 2.0129 0.5854 1383TIP3 H275049 9.506 1.588 0.624 2.8748 0.5568 1.1541 1384TIP3 OH275050 2.718 9.119 2.434 -0.0748 0.5956 -0.0258 1384TIP3 H175051 2.634 9.132 2.479 0.8444 3.0638 1.1731 1384TIP3 H275052 2.758 9.044 2.479 -0.8250 0.5901 0.6496 1385TIP3 OH275053 8.073 9.475 12.588 0.0673 0.7090 -0.2119 1385TIP3 H175054 8.048 9.512 12.672 0.9262 -0.2428 0.4838 1385TIP3 H275055 8.136 9.537 12.552 -0.7729 1.4381 -0.4637 1386TIP3 OH275056 11.158 5.347 3.006 -0.3373 -0.5680 0.6512 1386TIP3 H175057 11.107 5.268 3.025 0.6981 -1.1598 0.9943 1386TIP3 H275058 11.212 5.323 2.931 -0.1149 -0.1361 0.6751 1387TIP3 OH275059 2.251 7.904 3.859 -0.0054 0.1894 0.2209 1387TIP3 H175060 2.245 8.000 3.867 0.1714 0.4532 -2.1887 1387TIP3 H275061 2.165 7.873 3.887 -0.7764 1.2395 -0.8636 1388TIP3 OH275062 3.834 11.119 12.608 0.0210 -0.4039 0.4304 1388TIP3 H175063 3.909 11.087 12.658 -1.1056 -1.1124 1.7429 1388TIP3 H275064 3.789 11.039 12.579 -1.3128 -0.0370 1.3931 1389TIP3 OH275065 4.317 8.750 2.195 -0.0841 0.3413 -0.0508 1389TIP3 H175066 4.238 8.697 2.209 0.9156 -1.7119 -1.5059 1389TIP3 H275067 4.329 8.798 2.277 -1.4367 -1.2480 1.1548 1390TIP3 OH275068 8.741 7.583 14.459 -0.0904 -0.2325 -0.5051 1390TIP3 H175069 8.768 7.492 14.470 -0.6455 -0.3760 -0.2772 1390TIP3 H275070 8.653 7.586 14.496 0.7656 0.9025 1.6132 1391TIP3 OH275071 10.346 8.073 2.045 -0.2299 0.5163 -0.0349 1391TIP3 H175072 10.351 8.014 2.120 -1.2796 -0.9642 -1.0911 1391TIP3 H275073 10.273 8.041 1.993 1.1552 0.8035 -2.2952 1392TIP3 OH275074 6.761 5.272 12.958 0.1148 0.0448 -0.1169 1392TIP3 H175075 6.711 5.307 12.884 1.1513 0.9861 -0.4040 1392TIP3 H275076 6.812 5.347 12.989 2.0512 -1.0808 -0.4443 1393TIP3 OH275077 7.877 11.803 12.532 0.4719 0.1554 0.4900 1393TIP3 H175078 7.843 11.859 12.602 -2.1516 1.3107 -1.5590 1393TIP3 H275079 7.909 11.863 12.466 0.0418 -0.8051 -0.6224 1394TIP3 OH275080 0.519 1.426 13.822 0.4140 -0.5094 0.0505 1394TIP3 H175081 0.493 1.420 13.914 -1.1904 -0.1966 -0.3504 1394TIP3 H275082 0.462 1.364 13.777 -1.9237 2.3392 -1.2862 1395TIP3 OH275083 3.783 0.626 0.430 -0.4683 0.2170 0.0837 1395TIP3 H175084 3.730 0.659 0.358 -0.8959 -0.5912 0.0212 1395TIP3 H275085 3.859 0.685 0.432 -1.6497 1.7731 0.5908 1396TIP3 OH275086 5.171 3.510 11.034 -0.2991 0.0161 0.0207 1396TIP3 H175087 5.127 3.431 11.066 0.5362 -0.3963 0.1569 1396TIP3 H275088 5.178 3.567 11.111 -0.4490 0.0219 0.0315 1397TIP3 OH275089 9.248 1.640 4.479 0.5131 -0.6393 0.1962 1397TIP3 H175090 9.172 1.619 4.425 0.2711 -1.8685 0.9883 1397TIP3 H275091 9.274 1.557 4.518 2.2755 -0.2519 -0.0470 1398TIP3 OH275092 11.290 10.903 11.120 -0.6757 0.4965 -0.0582 1398TIP3 H175093 11.251 10.988 11.100 -1.8359 -0.2138 -0.9798 1398TIP3 H275094 11.260 10.846 11.049 1.5636 -0.2656 -0.4525 1399TIP3 OH275095 0.555 5.670 12.459 0.6492 -0.0082 0.7153 1399TIP3 H175096 0.471 5.625 12.470 0.1354 0.8719 0.4753 1399TIP3 H275097 0.532 5.759 12.432 1.6571 0.2849 0.7595 1400TIP3 OH275098 10.154 2.131 15.090 -0.3409 0.0063 0.2766 1400TIP3 H175099 10.112 2.212 15.119 -0.2002 -0.1269 0.8616 1400TIP3 H275100 10.211 2.106 15.162 -2.2890 -1.9941 1.2463 1401TIP3 OH275101 0.597 9.941 13.620 -0.1543 -0.1857 -0.0184 1401TIP3 H175102 0.597 10.012 13.684 1.3538 2.2018 -2.4523 1401TIP3 H275103 0.686 9.908 13.620 -0.4009 -0.8663 -0.1791 1402TIP3 OH275104 0.458 3.566 14.759 0.0207 0.6933 -0.0899 1402TIP3 H175105 0.420 3.616 14.686 2.3391 2.1906 -0.3732 1402TIP3 H275106 0.524 3.510 14.717 1.9153 2.1145 0.8498 1403TIP3 OH275107 11.136 5.238 2.083 -0.3401 -0.5090 -0.7501 1403TIP3 H175108 11.192 5.190 2.021 1.3172 2.5496 -1.8341 1403TIP3 H275109 11.074 5.286 2.028 0.5114 1.4835 -0.0766 1404TIP3 OH275110 4.487 9.948 14.098 -0.0593 -0.3596 0.7001 1404TIP3 H175111 4.497 10.028 14.045 -2.5307 -0.1589 0.4135 1404TIP3 H275112 4.478 9.878 14.034 0.1299 -0.5835 0.9188 1405TIP3 OH275113 0.208 2.704 13.376 0.0125 0.3238 -0.3485 1405TIP3 H175114 0.259 2.775 13.338 0.1571 0.6832 0.4946 1405TIP3 H275115 0.272 2.636 13.397 0.1841 0.8240 0.8222 1406TIP3 OH275116 4.591 2.655 3.080 -0.0253 -0.4963 0.1814 1406TIP3 H175117 4.671 2.694 3.114 1.2556 -2.7299 -0.0659 1406TIP3 H275118 4.549 2.616 3.157 -1.1069 0.9367 0.3665 1407TIP3 OH275119 0.621 8.833 2.827 0.1481 0.5686 0.4125 1407TIP3 H175120 0.669 8.905 2.785 1.5971 -1.7225 -2.1940 1407TIP3 H275121 0.688 8.784 2.874 -0.5143 -0.0346 0.7370 1408TIP3 OH275122 9.321 11.257 3.599 -0.2415 -0.2966 -0.1547 1408TIP3 H175123 9.297 11.301 3.518 -2.5491 -1.9020 -0.4438 1408TIP3 H275124 9.339 11.167 3.573 1.9034 -0.1907 0.7545 1409TIP3 OH275125 9.487 2.836 9.690 0.1057 0.1911 0.7076 1409TIP3 H175126 9.546 2.765 9.664 0.2521 0.3442 0.6107 1409TIP3 H275127 9.401 2.796 9.696 -0.3115 0.4914 -1.8923 1410TIP3 OH275128 1.049 0.884 0.023 -0.5424 0.0363 -0.5685 1410TIP3 H175129 0.969 0.934 0.037 -1.0377 -1.3250 2.0824 1410TIP3 H275130 1.043 0.854 15.393 -1.4174 2.5787 -1.4386 1411TIP3 OH275131 1.633 6.586 0.403 -0.1007 0.2229 0.4784 1411TIP3 H175132 1.604 6.570 0.313 1.1098 -1.5991 0.3782 1411TIP3 H275133 1.597 6.673 0.424 1.6691 1.8766 -2.6255 1412TIP3 OH275134 8.093 6.469 14.247 0.2097 0.2580 0.1384 1412TIP3 H175135 8.028 6.530 14.282 0.3278 -0.1661 1.1261 1412TIP3 H275136 8.147 6.522 14.188 2.7208 2.1333 3.7767 1413TIP3 OH275137 2.937 9.233 12.356 -0.1692 -0.6410 -0.1804 1413TIP3 H175138 2.876 9.193 12.294 -0.0080 1.7461 -1.9929 1413TIP3 H275139 2.884 9.253 12.433 -1.1673 -0.6385 -0.8542 1414TIP3 OH275140 2.628 7.734 13.326 0.3202 -0.0833 0.9311 1414TIP3 H175141 2.636 7.643 13.296 2.6617 -0.1677 1.6176 1414TIP3 H275142 2.635 7.786 13.246 0.3222 -0.4745 0.6710 1415TIP3 OH275143 2.916 1.322 5.964 0.5973 -0.3089 0.4756 1415TIP3 H175144 2.825 1.305 5.987 0.0696 1.4053 -0.2084 1415TIP3 H275145 2.946 1.241 5.922 -0.9851 -0.4833 -0.3977 1416TIP3 OH275146 10.629 9.274 14.392 -0.2958 -0.7346 0.4576 1416TIP3 H175147 10.706 9.229 14.426 2.0434 1.3195 -1.6754 1416TIP3 H275148 10.589 9.211 14.332 1.8473 -0.7341 -1.0837 1417TIP3 OH275149 3.139 0.259 0.032 -0.6156 0.0483 -0.6098 1417TIP3 H175150 3.136 0.235 0.125 -1.7419 -1.3877 -0.9730 1417TIP3 H275151 3.218 0.218 15.459 -1.8208 -2.1935 -0.9194 1418TIP3 OH275152 4.782 2.210 3.734 0.3349 0.0305 0.3970 1418TIP3 H175153 4.877 2.199 3.742 0.6803 2.7571 1.2463 1418TIP3 H275154 4.751 2.207 3.825 -0.0403 1.3189 0.3324 1419TIP3 OH275155 5.181 8.621 0.905 -0.4970 -0.4603 -0.1756 1419TIP3 H175156 5.268 8.660 0.910 -0.8196 0.1334 1.5558 1419TIP3 H275157 5.190 8.537 0.950 -0.2269 -1.6627 -2.3417 1420TIP3 OH275158 9.535 3.570 10.051 0.0782 -0.0807 0.1112 1420TIP3 H175159 9.536 3.624 9.972 1.0666 -0.8039 -0.3952 1420TIP3 H275160 9.574 3.487 10.024 -0.5501 -0.7206 1.1093 1421TIP3 OH275161 5.387 9.099 10.600 -0.2100 0.1694 0.7155 1421TIP3 H175162 5.311 9.133 10.553 -1.2941 -1.1585 1.4323 1421TIP3 H275163 5.423 9.175 10.646 0.0031 1.1871 -1.0345 1422TIP3 OH275164 5.016 7.014 12.426 0.7524 -0.9242 -0.0959 1422TIP3 H175165 5.065 6.939 12.458 0.7781 -1.3665 -1.1270 1422TIP3 H275166 5.009 7.072 12.501 3.7030 -0.3839 -0.1124 1423TIP3 OH275167 3.457 4.970 12.858 0.0381 -1.1855 -0.8256 1423TIP3 H175168 3.426 4.879 12.857 -2.1981 -0.4775 -2.1146 1423TIP3 H275169 3.549 4.964 12.832 0.1856 -3.1320 -0.0365 1424TIP3 OH275170 4.028 0.145 14.529 0.3079 0.2533 0.1109 1424TIP3 H175171 4.123 0.133 14.519 0.2124 0.7671 -1.7219 1424TIP3 H275172 4.000 0.070 14.581 1.6178 -0.2822 0.0828 1425TIP3 OH275173 7.760 9.949 4.574 0.4478 0.0569 -0.0907 1425TIP3 H175174 7.830 9.915 4.630 -0.2982 -0.1269 0.7604 1425TIP3 H275175 7.684 9.952 4.631 -0.2301 0.3086 -0.9887 1426TIP3 OH275176 9.912 10.719 15.329 -0.3113 0.6053 0.0720 1426TIP3 H175177 10.007 10.727 15.322 -0.3315 1.4634 0.6790 1426TIP3 H275178 9.885 10.679 15.246 0.5542 0.5589 -0.1943 1427TIP3 OH275179 7.646 8.306 1.012 -0.7987 0.7537 0.3058 1427TIP3 H175180 7.726 8.278 1.057 -1.6198 -0.9524 0.7883 1427TIP3 H275181 7.608 8.372 1.070 -0.3892 0.6635 0.6869 1428TIP3 OH275182 1.985 1.903 12.475 0.3243 -0.3351 0.3378 1428TIP3 H175183 1.917 1.914 12.409 -0.4481 2.1152 1.4303 1428TIP3 H275184 1.998 1.808 12.481 -0.6219 -0.6969 -2.2236 1429TIP3 OH275185 0.334 0.674 11.342 -0.1267 0.5741 -0.0705 1429TIP3 H175186 0.241 0.696 11.329 -0.8987 -1.8865 0.6908 1429TIP3 H275187 0.370 0.665 11.254 -0.4502 2.0539 -0.3758 1430TIP3 OH275188 9.813 2.387 2.975 -0.3760 -0.3441 0.4297 1430TIP3 H175189 9.835 2.409 3.065 -0.2267 0.2640 0.2466 1430TIP3 H275190 9.884 2.329 2.946 0.7773 1.2303 -0.0078 1431TIP3 OH275191 8.785 10.813 3.697 0.4760 -0.0857 -0.3869 1431TIP3 H175192 8.824 10.728 3.676 0.9306 0.3111 -1.1913 1431TIP3 H275193 8.699 10.791 3.733 0.9333 -0.9210 0.2415 1432TIP3 OH275194 5.813 6.437 14.119 -0.2896 -0.3338 0.1725 1432TIP3 H175195 5.775 6.351 14.102 0.0231 -0.1823 -1.5518 1432TIP3 H275196 5.759 6.498 14.068 0.5459 0.2459 -0.0448 1433TIP3 OH275197 11.729 4.069 2.624 0.2775 0.1859 -0.0158 1433TIP3 H175198 11.675 4.138 2.586 -0.1553 -0.6745 -1.0174 1433TIP3 H275199 11.687 4.048 2.707 -1.6205 -1.1858 -1.2295 1434TIP3 OH275200 5.280 8.136 14.838 -0.0290 0.0643 0.0509 1434TIP3 H175201 5.287 8.231 14.840 -0.2684 0.0936 -0.2844 1434TIP3 H275202 5.324 8.110 14.756 0.1123 -0.1194 0.1837 1435TIP3 OH275203 1.280 8.650 6.035 -0.7849 -0.2912 0.1017 1435TIP3 H175204 1.314 8.617 5.952 0.4009 -0.2484 0.5505 1435TIP3 H275205 1.306 8.585 6.099 1.3898 1.3042 0.9615 1436TIP3 OH275206 7.066 0.645 11.886 -0.6620 0.2240 -0.6513 1436TIP3 H175207 7.138 0.586 11.861 -1.2325 -0.5983 -0.3858 1436TIP3 H275208 6.987 0.595 11.867 -1.1908 1.4370 -1.7111 1437TIP3 OH275209 1.100 11.568 12.085 -0.2111 0.0436 0.0611 1437TIP3 H175210 1.118 11.660 12.100 -1.9739 0.1109 2.2426 1437TIP3 H275211 1.149 11.521 12.152 0.6859 -0.6477 -1.0359 1438TIP3 OH275212 3.563 9.862 15.313 0.0010 0.2733 0.0569 1438TIP3 H175213 3.517 9.835 15.234 -0.4895 0.8485 0.1403 1438TIP3 H275214 3.511 9.828 15.385 0.0844 0.3254 0.1429 1439TIP3 OH275215 3.063 11.056 3.580 0.1198 0.3161 -0.6095 1439TIP3 H175216 3.103 11.040 3.666 0.3828 0.6216 -0.6732 1439TIP3 H275217 3.133 11.040 3.517 -0.2175 -0.4383 -0.8062 1440TIP3 OH275218 0.619 12.058 15.233 -0.6045 0.0702 0.3977 1440TIP3 H175219 0.611 12.065 15.328 2.8481 0.1712 0.8124 1440TIP3 H275220 0.703 12.014 15.219 -1.5178 -0.9533 -2.6413 1441TIP3 OH275221 11.001 6.967 11.257 -0.4791 -0.1470 -0.3079 1441TIP3 H175222 10.924 6.913 11.275 -1.3179 0.5217 -1.7348 1441TIP3 H275223 10.994 7.040 11.319 0.1757 -1.1436 1.0036 1442TIP3 OH275224 4.590 9.444 14.053 0.0111 0.6158 0.0009 1442TIP3 H175225 4.552 9.411 14.134 -1.3678 1.6722 -0.1790 1442TIP3 H275226 4.678 9.472 14.078 1.3022 -3.0134 0.1614 1443TIP3 OH275227 7.970 11.642 10.477 -0.1197 -0.1568 -0.2040 1443TIP3 H175228 8.038 11.614 10.416 0.7978 1.9471 -0.2358 1443TIP3 H275229 7.902 11.680 10.421 -0.5215 -0.6432 -0.0560 1444TIP3 OH275230 6.992 7.887 10.263 -0.1526 0.9958 -0.1475 1444TIP3 H175231 6.909 7.935 10.274 0.1366 1.2870 0.9026 1444TIP3 H275232 6.972 7.820 10.197 -1.5146 0.4473 0.7567 1445TIP3 OH275233 1.608 10.377 9.939 -0.7890 -0.1311 -0.1048 1445TIP3 H175234 1.682 10.330 9.902 -0.3080 -0.7638 1.5893 1445TIP3 H275235 1.636 10.469 9.941 -0.6106 -0.1645 -0.7481 1446TIP3 OH275236 10.988 4.112 11.457 -0.0341 -0.4107 0.0592 1446TIP3 H175237 11.051 4.166 11.505 0.5459 -1.1919 0.1901 1446TIP3 H275238 10.983 4.152 11.370 0.1895 0.0096 0.2370 1447TIP3 OH275239 6.962 4.861 12.392 -0.1142 -0.0183 0.2365 1447TIP3 H175240 7.021 4.902 12.454 1.0126 -0.4281 -0.5369 1447TIP3 H275241 6.880 4.911 12.400 1.1408 2.3255 -0.5803 1448TIP3 OH275242 0.816 5.039 12.323 1.0987 -0.4543 -0.3303 1448TIP3 H175243 0.879 4.968 12.315 0.9730 -0.6173 0.1045 1448TIP3 H275244 0.764 5.035 12.243 0.7356 -1.1994 -0.0652 1449TIP3 OH275245 9.884 2.228 3.663 0.1676 0.9574 0.6649 1449TIP3 H175246 9.842 2.144 3.680 -0.1457 1.4584 2.7345 1449TIP3 H275247 9.826 2.292 3.704 -0.1505 2.3556 -1.7649 1450TIP3 OH275248 1.468 2.393 11.214 -0.0925 -0.0292 -0.0005 1450TIP3 H175249 1.523 2.378 11.290 0.2849 -1.1693 -0.4878 1450TIP3 H275250 1.380 2.405 11.250 0.0403 -0.7905 0.5997 1451TIP3 OH275251 10.213 3.300 13.463 -0.4183 0.2774 0.5670 1451TIP3 H175252 10.158 3.295 13.384 -0.9478 0.5008 0.9189 1451TIP3 H275253 10.297 3.264 13.435 -0.8528 -0.4287 0.1180 1452TIP3 OH275254 11.216 7.982 5.052 -0.5094 -0.5047 -0.2082 1452TIP3 H175255 11.166 7.901 5.055 -0.8853 -0.2562 0.5367 1452TIP3 H275256 11.307 7.954 5.053 -0.5018 -1.0611 -3.7101 1453TIP3 OH275257 8.495 7.660 13.020 -0.2808 -0.3898 0.1619 1453TIP3 H175258 8.453 7.636 13.103 1.5654 -0.3039 1.1974 1453TIP3 H275259 8.527 7.577 12.985 0.2366 -0.2547 0.3062 1454TIP3 OH275260 2.496 9.238 2.246 0.0524 0.5213 -0.1127 1454TIP3 H175261 2.571 9.289 2.215 0.9195 -0.6025 0.0517 1454TIP3 H275262 2.496 9.251 2.341 -1.9226 3.0558 -0.3500 1455TIP3 OH275263 3.579 11.987 10.600 0.0048 -0.3433 0.3486 1455TIP3 H175264 3.508 11.924 10.617 -0.6747 0.3597 0.1898 1455TIP3 H275265 3.571 12.007 10.507 1.9121 -2.0251 -0.2297 1456TIP3 OH275266 0.472 9.682 13.871 -0.0666 0.0511 0.8723 1456TIP3 H175267 0.440 9.725 13.792 0.0634 -1.8446 -0.2900 1456TIP3 H275268 0.567 9.682 13.861 -0.0101 0.4780 1.4085 1457TIP3 OH275269 9.489 2.220 4.855 0.1943 -0.1840 0.2610 1457TIP3 H175270 9.455 2.230 4.944 2.3303 -0.3225 1.1567 1457TIP3 H275271 9.414 2.191 4.803 -1.1119 -0.0413 1.9919 1458TIP3 OH275272 4.209 1.738 11.103 -0.0908 -0.4724 -0.3792 1458TIP3 H175273 4.281 1.795 11.130 -0.8455 -0.0471 0.7845 1458TIP3 H275274 4.134 1.768 11.153 -0.8655 -1.5199 -0.8716 1459TIP3 OH275275 0.841 10.425 2.262 -0.4384 0.4427 -0.0226 1459TIP3 H175276 0.925 10.448 2.302 -0.0577 -0.2530 -0.4099 1459TIP3 H275277 0.849 10.333 2.239 -1.3634 0.3253 0.0561 1460TIP3 OH275278 7.825 3.475 1.288 -0.4075 0.2974 0.3172 1460TIP3 H175279 7.829 3.523 1.371 -1.9594 0.0624 0.5697 1460TIP3 H275280 7.834 3.383 1.313 -1.6286 0.1618 0.3535 1461TIP3 OH275281 5.415 9.933 3.068 0.2755 -0.0844 -0.4631 1461TIP3 H175282 5.481 10.002 3.078 -0.1894 0.1929 0.8154 1461TIP3 H275283 5.347 9.972 3.013 0.4179 0.1816 -0.4514 1462TIP3 OH275284 1.461 4.445 4.329 -0.5413 0.4178 -0.0442 1462TIP3 H175285 1.522 4.515 4.353 -0.5613 0.5789 -0.4617 1462TIP3 H275286 1.457 4.389 4.407 0.7158 -0.0142 -0.2746 1463TIP3 OH275287 5.656 11.720 9.465 -0.0399 -0.2299 -0.1118 1463TIP3 H175288 5.693 11.754 9.384 0.3722 1.7428 0.8330 1463TIP3 H275289 5.690 11.631 9.472 -1.0595 -0.9106 -2.6603 1464TIP3 OH275290 6.259 4.354 12.631 -0.4162 0.0133 -0.0389 1464TIP3 H175291 6.334 4.392 12.678 -0.0311 -0.0703 -0.5821 1464TIP3 H275292 6.258 4.400 12.547 -1.5526 0.6962 0.3229 1465TIP3 OH275293 10.948 11.841 0.512 0.5473 0.3248 -0.0402 1465TIP3 H175294 10.943 11.779 0.585 -0.8295 0.3476 -0.0852 1465TIP3 H275295 10.952 11.785 0.434 -0.7819 0.2730 -0.0856 1466TIP3 OH275296 11.031 7.786 10.794 -0.4957 -0.1355 0.1939 1466TIP3 H175297 11.021 7.834 10.712 1.5208 0.3387 0.1607 1466TIP3 H275298 10.999 7.845 10.862 -2.1381 -0.5140 -0.2180 1467TIP3 OH275299 9.665 8.232 1.530 -0.0133 -0.1434 0.2140 1467TIP3 H175300 9.682 8.187 1.613 1.1420 1.8112 1.1261 1467TIP3 H275301 9.601 8.299 1.552 -0.4924 -0.2786 -0.7283 1468TIP3 OH275302 2.316 9.988 6.421 0.0983 0.6815 0.4535 1468TIP3 H175303 2.229 9.951 6.434 -0.3875 1.5425 -0.1907 1468TIP3 H275304 2.314 10.021 6.331 1.7166 -0.9112 -0.2130 1469TIP3 OH275305 7.681 0.827 13.449 0.3401 -0.2817 -0.4413 1469TIP3 H175306 7.663 0.753 13.391 -0.3864 -1.1751 0.8748 1469TIP3 H275307 7.597 0.845 13.492 0.8597 0.3431 0.3508 1470TIP3 OH275308 11.822 2.750 10.499 0.3411 -0.1342 -0.6557 1470TIP3 H175309 11.766 2.809 10.549 0.1422 -0.3874 -0.5811 1470TIP3 H275310 11.774 2.668 10.496 0.2921 -0.0844 -1.3750 1471TIP3 OH275311 1.338 5.772 10.373 -0.0547 0.4153 0.9091 1471TIP3 H175312 1.245 5.779 10.391 -0.2544 -3.1397 2.1497 1471TIP3 H275313 1.343 5.726 10.289 0.5882 0.6402 0.8134 1472TIP3 OH275314 6.632 1.521 2.261 -0.5932 -0.3218 0.1215 1472TIP3 H175315 6.573 1.467 2.313 1.3802 -4.2241 -1.3229 1472TIP3 H275316 6.695 1.555 2.325 -1.4382 -0.2997 0.9684 1473TIP3 OH275317 7.678 5.021 5.604 -0.5040 0.7279 0.7272 1473TIP3 H175318 7.594 5.039 5.648 -0.6605 -0.0713 0.7813 1473TIP3 H275319 7.672 4.929 5.579 -0.6091 1.2624 -1.4100 1474TIP3 OH275320 2.966 6.297 11.559 -0.1163 -0.2630 -0.7657 1474TIP3 H175321 2.904 6.297 11.631 1.7603 -0.1051 0.9313 1474TIP3 H275322 2.964 6.207 11.526 0.2138 -0.7942 0.6044 1475TIP3 OH275323 10.775 1.291 5.847 -0.1453 -0.1207 -0.4262 1475TIP3 H175324 10.852 1.267 5.897 -2.2441 -3.2644 1.6078 1475TIP3 H275325 10.807 1.305 5.758 3.0405 1.1737 0.7971 1476TIP3 OH275326 4.746 0.532 1.809 0.1968 -0.2639 -0.1807 1476TIP3 H175327 4.698 0.608 1.845 -0.7255 -0.3515 -1.1949 1476TIP3 H275328 4.765 0.556 1.719 -0.8881 -1.5954 -0.7879 1477TIP3 OH275329 1.258 1.905 2.891 -0.1791 0.1580 -0.5835 1477TIP3 H175330 1.176 1.931 2.933 -0.4713 -0.1035 -0.9914 1477TIP3 H275331 1.245 1.813 2.867 1.1950 -0.7199 1.7310 1478TIP3 OH275332 5.518 0.651 11.275 0.0891 0.2235 -0.1105 1478TIP3 H175333 5.431 0.689 11.264 0.3066 0.6412 -0.3969 1478TIP3 H275334 5.504 0.576 11.333 -0.4700 0.2509 -0.2058 1479TIP3 OH275335 1.975 1.653 5.876 -0.0992 0.6487 0.6530 1479TIP3 H175336 2.053 1.707 5.889 0.5886 -0.5896 2.0149 1479TIP3 H275337 1.998 1.568 5.914 -1.7313 -0.1002 0.0784 1480TIP3 OH275338 7.181 10.291 2.304 -0.3959 -0.9718 0.4259 1480TIP3 H175339 7.201 10.218 2.245 0.7164 -0.2834 -0.0845 1480TIP3 H275340 7.264 10.308 2.349 -0.5529 0.1761 0.2949 1481TIP3 OH275341 3.741 1.304 10.606 0.1718 0.3956 0.5531 1481TIP3 H175342 3.743 1.311 10.511 0.3577 -2.7081 0.2362 1481TIP3 H275343 3.827 1.335 10.635 -0.2322 2.2858 -0.1336 1482TIP3 OH275344 5.080 2.937 1.678 -0.0407 -0.1112 -0.3174 1482TIP3 H175345 5.132 2.885 1.739 -0.5102 -0.3352 -0.1033 1482TIP3 H275346 5.001 2.885 1.663 -1.0560 1.0321 0.8012 1483TIP3 OH275347 1.421 0.134 12.987 0.0012 -0.5411 0.3283 1483TIP3 H175348 1.397 0.220 12.951 -2.0823 -2.0023 -2.0809 1483TIP3 H275349 1.356 0.117 13.054 -0.9534 -1.0865 -0.6928 1484TIP3 OH275350 6.041 0.743 4.381 -0.3538 0.2975 0.0396 1484TIP3 H175351 5.984 0.667 4.395 -0.4843 0.2890 -0.5402 1484TIP3 H275352 6.023 0.800 4.455 -0.3900 -0.1514 0.3852 1485TIP3 OH275353 4.633 4.009 1.433 0.5086 0.1552 -0.1976 1485TIP3 H175354 4.558 4.023 1.490 2.0785 0.4233 1.8899 1485TIP3 H275355 4.648 4.095 1.393 1.0092 0.6731 1.0642 1486TIP3 OH275356 0.982 2.373 11.162 0.2849 -0.1938 0.1426 1486TIP3 H175357 0.927 2.420 11.100 -2.3998 -0.4846 2.1066 1486TIP3 H275358 0.981 2.282 11.131 2.4194 0.3100 -1.6005 1487TIP3 OH275359 2.312 7.207 5.441 -0.2286 -0.0147 0.2714 1487TIP3 H175360 2.319 7.184 5.533 -0.0102 -0.8423 0.0505 1487TIP3 H275361 2.290 7.301 5.442 -1.4267 -0.2799 1.1766 1488TIP3 OH275362 7.006 1.363 5.181 0.5689 0.0684 0.4730 1488TIP3 H175363 6.932 1.404 5.135 0.6448 0.7980 0.9890 1488TIP3 H275364 7.081 1.378 5.124 0.5273 0.3406 0.4856 1489TIP3 OH275365 0.711 4.793 11.874 -0.0984 0.4060 0.3476 1489TIP3 H175366 0.660 4.796 11.793 0.1486 -0.5263 0.1487 1489TIP3 H275367 0.646 4.806 11.943 -0.5052 -0.0992 0.0648 1490TIP3 OH275368 5.696 6.731 12.495 -0.1273 0.2537 0.9976 1490TIP3 H175369 5.790 6.719 12.505 -0.2512 0.0592 2.1066 1490TIP3 H275370 5.676 6.699 12.408 0.4887 -1.9584 1.6194 1491TIP3 OH275371 4.235 2.635 0.726 0.1117 0.2600 -0.2721 1491TIP3 H175372 4.278 2.715 0.698 0.8108 -0.0074 0.0128 1491TIP3 H275373 4.148 2.639 0.686 -0.0194 1.3584 0.0980 1492TIP3 OH275374 1.842 4.528 9.980 -0.2268 0.2230 -0.4614 1492TIP3 H175375 1.825 4.450 10.033 0.1569 0.4531 0.0094 1492TIP3 H275376 1.804 4.508 9.895 -0.6242 -0.2558 -0.1751 1493TIP3 OH275377 10.228 3.686 14.256 -0.1984 -0.1631 -0.6198 1493TIP3 H175378 10.284 3.763 14.246 -0.2983 -0.1706 -1.2636 1493TIP3 H275379 10.289 3.614 14.271 -0.1191 0.0859 0.3663 1494TIP3 OH275380 10.368 10.391 3.406 1.1828 -0.4962 0.4855 1494TIP3 H175381 10.441 10.379 3.345 0.6159 1.0932 -0.5671 1494TIP3 H275382 10.290 10.375 3.353 0.7031 -0.1728 1.0851 1495TIP3 OH275383 0.373 3.818 1.778 0.8994 0.5374 0.1232 1495TIP3 H175384 0.461 3.780 1.774 1.0422 0.9382 -1.0750 1495TIP3 H275385 0.369 3.859 1.864 0.5933 -2.4459 1.6723 1496TIP3 OH275386 6.720 2.678 14.018 -0.0119 0.5072 -0.3162 1496TIP3 H175387 6.678 2.690 13.933 -1.3049 -2.4177 -0.2123 1496TIP3 H275388 6.653 2.704 14.081 -1.2552 -2.6087 -0.1865 1497TIP3 OH275389 6.526 9.612 12.400 -0.5561 0.5425 -0.2228 1497TIP3 H175390 6.577 9.626 12.480 -1.0724 -1.0695 0.4333 1497TIP3 H275391 6.440 9.647 12.420 -0.4524 0.8962 -0.3856 1498TIP3 OH275392 0.807 2.110 4.540 0.1172 -0.3823 -0.4360 1498TIP3 H175393 0.783 2.049 4.470 0.5945 -1.4729 0.3232 1498TIP3 H275394 0.866 2.060 4.596 0.2982 0.6985 0.3685 1499TIP3 OH275395 1.697 11.880 1.913 0.5341 0.4752 0.4072 1499TIP3 H175396 1.620 11.889 1.969 0.0090 1.2034 -0.4175 1499TIP3 H275397 1.701 11.786 1.892 0.3333 0.3119 1.0793 1500TIP3 OH275398 7.108 11.843 1.686 -0.1835 0.1806 0.1083 1500TIP3 H175399 7.044 11.780 1.651 1.1997 -0.8492 -0.6853 1500TIP3 H275400 7.120 11.817 1.777 -2.2115 1.5312 0.8230 1501TIP3 OH275401 5.197 4.296 1.066 -0.0469 -0.4666 0.2824 1501TIP3 H175402 5.236 4.208 1.063 -0.2228 -0.6230 1.6864 1501TIP3 H275403 5.169 4.306 1.157 2.8832 2.2961 1.0397 1502TIP3 OH275404 11.903 1.096 1.557 -0.1570 -0.6617 0.3302 1502TIP3 H175405 11.934 1.105 1.467 3.0771 -0.8176 1.3168 1502TIP3 H275406 11.808 1.107 1.550 0.1714 1.9037 -2.7513 1503TIP3 OH275407 1.816 8.383 3.397 0.1112 -0.2207 -0.1125 1503TIP3 H175408 1.899 8.392 3.444 -0.6623 -1.6647 1.7178 1503TIP3 H275409 1.759 8.337 3.459 -2.1081 0.8158 -1.2568 1504TIP3 OH275410 11.995 0.359 4.200 -0.3856 0.2555 0.1859 1504TIP3 H175411 11.953 0.422 4.141 -1.2391 -1.2457 -0.8954 1504TIP3 H275412 11.943 0.362 4.280 -0.0486 1.3368 0.3772 1505TIP3 OH275413 4.213 4.510 14.495 0.1843 0.7905 0.3835 1505TIP3 H175414 4.125 4.549 14.493 -0.3230 -0.2865 -2.4332 1505TIP3 H275415 4.272 4.582 14.472 -0.3788 0.7984 -1.1790 1506TIP3 OH275416 6.047 11.143 15.376 -0.6120 0.1049 0.0569 1506TIP3 H175417 6.111 11.130 15.305 0.8595 0.0413 1.3480 1506TIP3 H275418 5.970 11.177 15.332 0.2711 0.1093 -1.5812 1507TIP3 OH275419 11.684 1.313 6.192 0.0861 0.0463 0.4423 1507TIP3 H175420 11.603 1.354 6.223 -0.3659 -1.3558 1.2087 1507TIP3 H275421 11.700 1.353 6.107 -0.6999 1.2880 0.8426 1508TIP3 OH275422 2.416 6.568 10.952 0.5558 0.5361 0.6732 1508TIP3 H175423 2.446 6.572 11.043 -0.3557 0.1058 1.0059 1508TIP3 H275424 2.429 6.657 10.918 1.6428 0.5049 0.9687 1509TIP3 OH275425 9.671 9.069 13.276 -0.3821 0.2590 -0.2132 1509TIP3 H175426 9.765 9.058 13.288 -0.3535 -0.1828 -0.8150 1509TIP3 H275427 9.662 9.120 13.196 -0.6411 0.8490 0.1840 1510TIP3 OH275428 5.508 7.809 0.384 0.3939 -0.4896 1.0435 1510TIP3 H175429 5.430 7.796 0.439 0.4762 -1.0825 1.0229 1510TIP3 H275430 5.481 7.780 0.297 -0.1591 1.6745 0.4285 1511TIP3 OH275431 10.580 10.085 2.756 0.3400 -0.0442 0.3966 1511TIP3 H175432 10.582 10.063 2.663 -0.0554 -2.4879 0.8873 1511TIP3 H275433 10.565 10.179 2.759 1.6889 0.3198 -2.0017 1512TIP3 OH275434 6.034 1.052 10.638 -0.0161 -0.2046 0.7802 1512TIP3 H175435 6.008 1.143 10.627 0.5353 0.0576 1.5907 1512TIP3 H275436 6.126 1.056 10.665 0.3969 -1.0462 -0.3999 1513TIP3 OH275437 8.178 1.409 2.004 1.0126 0.4996 0.6082 1513TIP3 H175438 8.090 1.382 1.977 0.6082 1.1925 1.1996 1513TIP3 H275439 8.232 1.331 1.991 0.6203 0.4568 -1.1363 1514TIP3 OH275440 3.864 0.821 14.898 0.2907 0.4622 -0.4025 1514TIP3 H175441 3.888 0.777 14.816 0.4239 -0.3941 0.0884 1514TIP3 H275442 3.947 0.857 14.930 0.3957 0.0603 -0.2148 1515TIP3 OH275443 10.523 4.258 6.325 -0.6258 0.5094 0.7220 1515TIP3 H175444 10.609 4.266 6.366 -0.6891 0.2992 0.9018 1515TIP3 H275445 10.501 4.165 6.334 -0.2274 0.2762 -0.6332 1516TIP3 OH275446 1.784 8.358 4.299 -0.1077 -1.2417 -0.4788 1516TIP3 H175447 1.719 8.409 4.347 1.6503 2.3547 -1.5793 1516TIP3 H275448 1.742 8.337 4.216 -0.3196 0.0974 -0.7424 1517TIP3 OH275449 0.429 9.505 0.744 0.4540 0.2769 -0.3121 1517TIP3 H175450 0.447 9.434 0.806 0.5559 -0.6292 -1.3543 1517TIP3 H275451 0.510 9.513 0.693 0.2726 0.8216 -0.5129 1518TIP3 OH275452 5.779 12.118 1.596 -0.0392 -0.2046 -0.3537 1518TIP3 H175453 5.698 0.043 1.588 -1.0033 -1.7062 -0.1477 1518TIP3 H275454 5.792 12.077 1.511 -0.7103 -1.7555 0.2640 1519TIP3 OH275455 11.743 10.602 5.037 0.0748 0.3392 0.6465 1519TIP3 H175456 11.681 10.671 5.058 -3.3858 -2.5560 1.0268 1519TIP3 H275457 11.747 10.548 5.116 -0.8946 -2.2226 -0.9146 1520TIP3 OH275458 1.065 11.877 0.047 0.0408 0.5538 -0.3608 1520TIP3 H175459 1.133 11.944 0.049 0.6300 -0.0373 -0.4903 1520TIP3 H275460 1.104 11.800 0.088 -0.6594 0.3062 -0.1302 1521TIP3 OH275461 10.536 8.413 3.429 0.1906 -0.4922 -0.6224 1521TIP3 H175462 10.610 8.424 3.370 0.1426 1.5888 -0.3649 1521TIP3 H275463 10.485 8.494 3.419 -1.1525 -1.1718 0.4265 1522TIP3 OH275464 11.343 9.351 11.942 -0.2542 -0.1464 0.3131 1522TIP3 H175465 11.391 9.387 12.017 1.4369 0.4350 -0.9770 1522TIP3 H275466 11.369 9.406 11.869 -1.7357 -0.8022 -0.7472 1523TIP3 OH275467 7.219 4.912 4.338 1.0529 0.6669 -0.1887 1523TIP3 H175468 7.146 4.908 4.276 0.3221 -0.5260 0.6933 1523TIP3 H275469 7.179 4.940 4.421 1.7239 0.7232 0.1232 1524TIP3 OH275470 9.553 8.435 13.547 0.1748 0.6404 -0.3241 1524TIP3 H175471 9.631 8.449 13.493 0.9219 2.5560 1.1132 1524TIP3 H275472 9.585 8.439 13.637 -1.3224 -0.4991 0.3134 1525TIP3 OH275473 5.225 9.124 10.265 0.2874 0.0766 -0.5054 1525TIP3 H175474 5.171 9.106 10.188 -0.7544 -0.8150 0.3903 1525TIP3 H275475 5.228 9.040 10.312 -0.6319 1.0192 1.3402 1526TIP3 OH275476 4.718 12.101 3.828 0.3693 -0.1221 0.3026 1526TIP3 H175477 4.802 12.067 3.797 0.0342 -0.9530 0.2875 1526TIP3 H275478 4.717 0.069 3.799 1.0662 -0.2365 -0.1060 1527TIP3 OH275479 2.144 4.702 14.917 0.1296 0.1641 0.2594 1527TIP3 H175480 2.177 4.743 14.996 -0.1224 -0.2224 0.5671 1527TIP3 H275481 2.112 4.775 14.864 0.2895 0.4211 0.5144 1528TIP3 OH275482 8.179 9.804 2.674 0.2482 0.4646 0.0539 1528TIP3 H175483 8.160 9.898 2.666 1.5930 0.7426 -0.1989 1528TIP3 H275484 8.117 9.762 2.615 0.5063 1.3317 -0.8649 1529TIP3 OH275485 3.390 4.467 11.400 0.2836 0.9928 0.3317 1529TIP3 H175486 3.369 4.435 11.488 1.5197 1.9093 0.9867 1529TIP3 H275487 3.398 4.562 11.411 -0.5855 1.2510 -1.0067 1530TIP3 OH275488 9.356 0.338 12.068 -0.1805 -0.6378 0.1874 1530TIP3 H175489 9.337 0.369 11.980 -1.2294 -0.5863 0.4121 1530TIP3 H275490 9.271 0.311 12.103 0.2509 -0.8762 1.0995 1531TIP3 OH275491 8.660 1.899 11.727 -0.6301 0.2907 -0.1305 1531TIP3 H175492 8.682 1.853 11.809 0.9890 -0.0107 -0.7049 1531TIP3 H275493 8.689 1.989 11.741 -0.4693 0.2695 -0.3243 1532TIP3 OH275494 11.320 10.147 3.057 0.3527 -0.0100 -0.1659 1532TIP3 H175495 11.238 10.170 3.013 0.1868 0.4404 0.3823 1532TIP3 H275496 11.334 10.055 3.033 0.1678 0.1697 -1.0090 1533TIP3 OH275497 10.098 9.856 9.977 0.5233 -0.2425 -0.2065 1533TIP3 H175498 10.083 9.931 10.034 0.5454 1.5493 -2.4226 1533TIP3 H275499 10.011 9.830 9.947 0.6719 0.5250 -1.3659 1534TIP3 OH275500 3.415 4.259 10.874 -0.0516 -0.0811 0.2135 1534TIP3 H175501 3.395 4.238 10.783 0.2765 -1.9853 0.5305 1534TIP3 H275502 3.336 4.234 10.922 -0.0139 0.3816 0.5236 1535TIP3 OH275503 11.462 1.899 0.938 -0.8308 -0.1674 -0.0745 1535TIP3 H175504 11.517 1.853 0.876 -1.9398 -1.6846 0.0149 1535TIP3 H275505 11.516 1.971 0.970 0.9026 -1.3085 -0.3485 1536TIP3 OH275506 9.427 8.869 0.453 -0.0737 0.1022 -0.2038 1536TIP3 H175507 9.454 8.899 0.366 0.1394 0.4071 -0.0309 1536TIP3 H275508 9.346 8.820 0.437 -0.1886 0.4013 -0.5386 1537TIP3 OH275509 11.624 3.807 3.453 0.1908 -0.1953 -0.6105 1537TIP3 H175510 11.578 3.882 3.414 0.4506 0.3807 0.1504 1537TIP3 H275511 11.565 3.733 3.439 -1.7524 0.7941 1.6543 1538TIP3 OH275512 9.770 11.728 1.995 -0.0095 0.3808 0.0885 1538TIP3 H175513 9.772 11.812 2.041 -1.8883 0.2423 0.5086 1538TIP3 H275514 9.730 11.748 1.910 0.8683 0.1532 -0.3827 1539TIP3 OH275515 9.114 10.455 0.403 -0.4120 -0.1571 -0.1244 1539TIP3 H175516 9.082 10.374 0.364 0.2603 0.3466 -1.8137 1539TIP3 H275517 9.065 10.525 0.358 1.2822 0.4984 -1.0380 1540TIP3 OH275518 11.660 8.003 14.445 0.7360 -0.5005 0.3488 1540TIP3 H175519 11.611 8.014 14.364 1.7294 0.9187 -0.1012 1540TIP3 H275520 11.634 7.917 14.478 -1.1017 -0.3033 -0.4869 1541TIP3 OH275521 10.789 5.843 9.913 -0.0524 -0.4155 0.4414 1541TIP3 H175522 10.695 5.833 9.894 -0.6163 0.7359 2.3258 1541TIP3 H275523 10.812 5.764 9.962 0.1807 -1.0657 -0.6897 1542TIP3 OH275524 7.817 11.680 2.499 0.0245 0.2518 -0.3101 1542TIP3 H175525 7.777 11.620 2.561 -2.3104 0.9512 -1.0437 1542TIP3 H275526 7.790 11.767 2.528 0.5539 0.7173 -1.1520 1543TIP3 OH275527 7.004 3.331 14.218 0.1695 -0.1401 0.4939 1543TIP3 H175528 6.958 3.269 14.275 -0.4342 -1.0532 -0.9355 1543TIP3 H275529 6.940 3.399 14.200 0.6539 0.6413 1.6065 1544TIP3 OH275530 9.417 6.979 0.527 -0.0148 -0.3690 0.3370 1544TIP3 H175531 9.450 6.923 0.597 -1.0957 -0.4578 0.8068 1544TIP3 H275532 9.337 7.018 0.563 -1.7092 -1.9304 -1.4954 1545TIP3 OH275533 2.601 5.638 10.596 -0.6523 -0.4704 0.8499 1545TIP3 H175534 2.570 5.610 10.510 0.6432 -1.2893 0.6284 1545TIP3 H275535 2.522 5.668 10.641 -1.2639 0.5762 -0.8252 1546TIP3 OH275536 10.232 9.616 0.458 0.1043 0.7481 -0.0498 1546TIP3 H175537 10.227 9.535 0.508 1.0990 0.3201 -0.6082 1546TIP3 H275538 10.146 9.624 0.417 -0.8097 1.2301 1.8598 1547TIP3 OH275539 0.780 9.327 5.732 0.0016 -0.3292 0.0830 1547TIP3 H175540 0.734 9.376 5.800 -0.0023 -1.5066 0.9596 1547TIP3 H275541 0.847 9.278 5.780 1.9475 1.0312 -1.0964 1548TIP3 OH275542 2.537 1.290 14.027 -0.1297 0.4662 0.0568 1548TIP3 H175543 2.445 1.315 14.031 -0.5912 -1.1868 0.5305 1548TIP3 H275544 2.578 1.340 14.098 -0.1872 2.8253 -1.4744 1549TIP3 OH275545 11.205 0.609 4.951 0.2010 -0.0395 0.2744 1549TIP3 H175546 11.238 0.674 5.012 -2.1061 0.1339 1.4346 1549TIP3 H275547 11.257 0.622 4.871 1.3738 1.6023 1.2551 1550TIP3 OH275548 1.655 4.689 5.723 0.2606 -0.1880 0.7285 1550TIP3 H175549 1.721 4.750 5.755 0.4122 -1.0810 2.2295 1550TIP3 H275550 1.576 4.710 5.773 -0.4383 0.4771 -0.6216 1551TIP3 OH275551 12.048 7.487 14.453 -0.2752 0.6069 -0.0520 1551TIP3 H175552 12.063 7.401 14.493 0.3293 0.9652 0.5038 1551TIP3 H275553 11.953 7.491 14.440 -0.2130 -0.6395 -1.2246 1552TIP3 OH275554 2.664 1.250 5.964 -0.6120 0.0975 -0.5084 1552TIP3 H175555 2.582 1.232 6.010 -0.4490 0.3136 -0.1292 1552TIP3 H275556 2.678 1.172 5.910 -1.6580 0.5371 -1.4565 1553TIP3 OH275557 9.053 9.150 11.137 0.2545 -0.4822 -0.5279 1553TIP3 H175558 8.991 9.184 11.073 -0.1974 -0.8845 -0.3041 1553TIP3 H275559 8.999 9.114 11.207 0.7116 1.3312 0.8451 1554TIP3 OH275560 10.290 1.986 0.919 0.3321 -0.4864 0.1617 1554TIP3 H175561 10.263 1.900 0.951 -2.3040 0.1304 -0.1687 1554TIP3 H275562 10.235 2.002 0.842 0.8777 1.4110 0.1004 1555TIP3 OH275563 5.934 9.874 14.948 -0.3688 0.2343 0.2457 1555TIP3 H175564 5.918 9.786 14.913 1.5761 -0.0279 -0.1107 1555TIP3 H275565 5.851 9.900 14.986 -1.1849 -1.4878 -0.2452 1556TIP3 OH275566 10.249 1.755 11.794 0.3417 0.5052 0.0089 1556TIP3 H175567 10.261 1.850 11.797 0.3294 0.5247 -0.6056 1556TIP3 H275568 10.166 1.740 11.841 -0.2476 0.9068 -0.8782 1557TIP3 OH275569 11.489 4.661 14.009 -0.6463 0.1983 -0.4400 1557TIP3 H175570 11.578 4.674 13.975 -0.8474 -0.7083 -1.3372 1557TIP3 H275571 11.500 4.595 14.077 -0.5304 0.6576 -0.0015 1558TIP3 OH275572 11.965 9.165 0.145 -0.0872 0.2903 0.0826 1558TIP3 H175573 12.044 9.155 0.198 -0.8750 0.6532 1.3867 1558TIP3 H275574 11.986 9.235 0.083 0.2282 1.2224 1.2035 1559TIP3 OH275575 6.050 6.529 11.833 -0.2206 0.1914 0.1206 1559TIP3 H175576 6.021 6.539 11.924 -0.8711 1.4353 -0.2066 1559TIP3 H275577 5.971 6.544 11.781 0.4589 1.0092 -0.7051 1560TIP3 OH275578 8.259 0.149 12.321 0.0979 0.6304 0.1110 1560TIP3 H175579 8.164 0.151 12.332 0.1588 0.1705 0.7537 1560TIP3 H275580 8.283 0.240 12.305 -0.5613 0.6165 -1.1068 1561TIP3 OH275581 5.101 2.247 4.263 0.0617 -0.2461 0.7160 1561TIP3 H175582 5.139 2.328 4.229 -0.1130 0.9256 3.1756 1561TIP3 H275583 5.135 2.239 4.352 -1.2761 -1.9946 1.1349 1562TIP3 OH275584 9.266 6.957 11.965 0.1706 0.3840 -0.4437 1562TIP3 H175585 9.317 7.004 11.900 -1.4094 1.1121 -1.2216 1562TIP3 H275586 9.268 6.866 11.936 0.2700 0.5495 -0.9699 1563TIP3 OH275587 6.630 6.345 1.098 -0.0262 0.5744 0.0923 1563TIP3 H175588 6.642 6.331 1.192 -0.2356 0.7696 0.1483 1563TIP3 H275589 6.538 6.324 1.082 0.4782 -1.4685 -0.4319 1564TIP3 OH275590 5.401 7.425 15.062 0.1310 0.0405 0.2333 1564TIP3 H175591 5.383 7.493 14.996 0.7741 -0.2361 -0.2382 1564TIP3 H275592 5.482 7.453 15.104 0.2074 -0.2567 0.2822 1565TIP3 OH275593 7.109 4.646 3.931 -0.4667 -0.3357 -0.4957 1565TIP3 H175594 7.046 4.582 3.898 -0.8732 -0.3836 0.3394 1565TIP3 H275595 7.145 4.605 4.010 0.2590 -0.1022 -0.7005 1566TIP3 OH275596 8.307 6.608 11.462 -0.2418 0.0843 0.7030 1566TIP3 H175597 8.234 6.666 11.483 0.2487 0.4532 1.3956 1566TIP3 H275598 8.363 6.610 11.539 -0.1103 -1.1586 0.6621 1567TIP3 OH275599 6.262 1.851 4.069 0.2075 0.0924 0.5535 1567TIP3 H175600 6.278 1.797 3.991 0.0834 2.0781 -0.9230 1567TIP3 H275601 6.243 1.788 4.138 1.6987 -1.8190 -0.6732 1568TIP3 OH275602 7.114 2.735 14.821 -0.2109 -0.6633 0.2574 1568TIP3 H175603 7.025 2.702 14.836 0.5212 -3.2417 -0.5851 1568TIP3 H275604 7.150 2.747 14.909 -0.7247 -1.6000 0.6149 1569TIP3 OH275605 11.009 0.598 12.524 -0.6370 0.0809 -0.9508 1569TIP3 H175606 11.015 0.562 12.435 0.0058 0.4679 -1.0724 1569TIP3 H275607 11.027 0.692 12.512 1.1896 -0.1345 -0.2042 1570TIP3 OH275608 1.855 11.361 1.683 0.1783 -0.4066 0.1719 1570TIP3 H175609 1.946 11.358 1.714 -0.0665 1.2493 1.1639 1570TIP3 H275610 1.822 11.272 1.697 1.1672 -0.6228 1.3105 1571TIP3 OH275611 8.481 10.136 13.967 -0.1304 -0.1993 0.3299 1571TIP3 H175612 8.495 10.210 13.909 2.8454 -0.3606 0.7106 1571TIP3 H275613 8.390 10.146 13.996 -0.4961 2.0473 -1.2935 1572TIP3 OH275614 11.565 7.730 9.354 0.4181 -0.4804 -0.3559 1572TIP3 H175615 11.617 7.682 9.417 1.0395 0.5050 -0.0957 1572TIP3 H275616 11.619 7.806 9.330 -1.8880 2.1553 2.0024 1573TIP3 OH275617 2.854 0.363 10.380 -0.2406 -0.3180 -0.0859 1573TIP3 H175618 2.764 0.396 10.371 0.2748 1.4855 0.9193 1573TIP3 H275619 2.888 0.406 10.458 2.0431 0.3091 -1.3294 1574TIP3 OH275620 3.626 12.113 9.809 0.1672 -0.1659 -0.2529 1574TIP3 H175621 3.532 0.010 9.813 0.5859 1.8302 0.1144 1574TIP3 H275622 3.646 12.113 9.715 0.0652 0.7839 -0.2830 1575TIP3 OH275623 8.250 11.576 2.019 0.3100 -0.1186 -0.1337 1575TIP3 H175624 8.165 11.607 2.049 0.5036 0.0816 0.2211 1575TIP3 H275625 8.265 11.495 2.068 0.3001 -0.1832 -0.2366 1576TIP3 OH275626 1.069 11.275 15.220 0.2576 0.0334 0.0453 1576TIP3 H175627 1.114 11.200 15.259 -1.1348 -0.3887 0.9338 1576TIP3 H275628 1.137 11.321 15.171 1.2016 -1.6795 -0.3454 1577TIP3 OH275629 0.157 11.580 5.237 -0.4155 -0.4044 1.0374 1577TIP3 H175630 0.144 11.669 5.203 -0.7399 -0.8616 -0.1138 1577TIP3 H275631 0.228 11.544 5.184 -0.3927 -0.8863 1.3865 1578TIP3 OH275632 4.749 11.093 10.905 -0.8353 -0.8676 0.4048 1578TIP3 H175633 4.664 11.056 10.881 -0.4251 -1.4504 -0.1827 1578TIP3 H275634 4.809 11.062 10.837 -0.5905 1.5050 -0.5639 1579TIP3 OH275635 8.827 4.236 15.266 -0.0754 0.3921 -0.4610 1579TIP3 H175636 8.748 4.208 15.312 -0.5645 1.8202 -0.3640 1579TIP3 H275637 8.825 4.188 15.183 -0.2825 -0.6573 0.1402 1580TIP3 OH275638 0.965 4.185 4.674 0.0480 0.4427 0.1519 1580TIP3 H175639 0.925 4.263 4.712 -0.5710 0.3675 -0.3292 1580TIP3 H275640 0.927 4.112 4.722 -1.4424 0.2925 -1.1821 1581TIP3 OH275641 4.045 1.767 4.706 -0.0990 -0.0727 0.4205 1581TIP3 H175642 3.985 1.839 4.686 0.1557 0.6661 2.1294 1581TIP3 H275643 4.014 1.733 4.790 1.3091 -0.2646 0.8901 1582TIP3 OH275644 9.469 11.256 14.636 -0.5365 -0.1127 -0.0254 1582TIP3 H175645 9.466 11.277 14.729 -1.4141 -1.1783 0.2075 1582TIP3 H275646 9.425 11.330 14.593 -0.1462 0.3698 0.3926 1583TIP3 OH275647 8.117 8.843 14.999 0.0826 -0.5790 -0.6263 1583TIP3 H175648 8.155 8.809 14.918 0.2823 -0.7450 -0.4648 1583TIP3 H275649 8.067 8.769 15.034 1.2033 -0.9930 0.1576 1584TIP3 OH275650 2.164 2.939 10.493 0.3823 -0.3748 0.0517 1584TIP3 H175651 2.221 2.869 10.523 -0.9145 -2.5075 -2.0753 1584TIP3 H275652 2.075 2.902 10.501 -0.4438 1.5017 0.0237 1585TIP3 OH275653 8.057 2.035 4.841 -0.2152 -0.1484 -0.0167 1585TIP3 H175654 8.057 1.964 4.905 1.0096 0.1119 0.2995 1585TIP3 H275655 8.112 2.103 4.880 -0.6423 0.6143 -0.7046 1586TIP3 OH275656 10.915 8.849 10.443 -0.3575 -0.0956 0.3516 1586TIP3 H175657 10.991 8.799 10.412 -0.8629 -0.5739 -0.1490 1586TIP3 H275658 10.925 8.852 10.538 1.4562 1.7651 0.1715 1587TIP3 OH275659 0.276 10.348 1.500 -0.1432 0.2734 -0.5591 1587TIP3 H175660 0.366 10.328 1.474 -0.6395 -0.7949 -1.5660 1587TIP3 H275661 0.284 10.421 1.561 1.3990 0.2250 -0.6665 1588TIP3 OH275662 2.320 3.305 12.401 0.1085 0.5796 -0.3771 1588TIP3 H175663 2.306 3.277 12.310 3.9118 -1.1271 -0.6323 1588TIP3 H275664 2.340 3.398 12.394 -1.0124 0.7917 -1.0714 1589TIP3 OH275665 3.036 3.937 2.547 0.2313 -0.2577 -0.2877 1589TIP3 H175666 3.099 3.993 2.502 0.7919 -0.2670 0.4846 1589TIP3 H275667 2.984 3.899 2.476 1.7434 -1.0349 -1.0194 1590TIP3 OH275668 1.735 7.615 3.584 0.2062 -0.5341 0.2960 1590TIP3 H175669 1.708 7.524 3.572 0.3925 -0.6332 0.6088 1590TIP3 H275670 1.657 7.658 3.619 -0.5312 -0.1110 -1.7245 1591TIP3 OH275671 0.108 5.513 12.903 -0.8341 0.1483 0.2716 1591TIP3 H175672 0.085 5.540 12.992 -0.5852 1.9908 -0.1730 1591TIP3 H275673 0.204 5.509 12.904 -0.8048 0.6542 -0.0198 1592TIP3 OH275674 10.730 1.032 3.415 0.4361 0.1159 -0.5341 1592TIP3 H175675 10.795 0.975 3.456 -0.8902 -2.2799 -1.6113 1592TIP3 H275676 10.722 0.999 3.326 -0.5143 1.9289 -1.1636 1593TIP3 OH275677 3.881 1.048 4.821 0.6916 0.4113 0.1320 1593TIP3 H175678 3.850 1.001 4.744 -1.1188 1.4128 0.2025 1593TIP3 H275679 3.956 1.099 4.789 0.1071 0.6289 -0.9085 1594TIP3 OH275680 10.350 7.556 14.598 -0.4993 -0.3000 0.7930 1594TIP3 H175681 10.336 7.633 14.543 -1.7931 -0.0550 1.4107 1594TIP3 H275682 10.262 7.519 14.610 0.0257 -1.5206 1.0066 1595TIP3 OH275683 8.462 2.941 1.484 -0.0641 -0.0595 -1.2393 1595TIP3 H175684 8.493 2.861 1.441 -0.7448 -0.2419 -1.3886 1595TIP3 H275685 8.385 2.913 1.534 0.7921 0.1022 0.2361 1596TIP3 OH275686 2.236 1.389 11.680 -0.3068 -0.3791 0.7087 1596TIP3 H175687 2.275 1.454 11.622 1.2564 0.6475 2.7798 1596TIP3 H275688 2.280 1.307 11.658 1.0630 0.2185 1.1519 1597TIP3 OH275689 4.563 0.282 12.750 0.0649 0.1837 -0.5502 1597TIP3 H175690 4.550 0.211 12.688 -2.1840 0.0157 0.0351 1597TIP3 H275691 4.539 0.245 12.835 3.3299 0.3246 0.5836 1598TIP3 OH275692 8.534 11.316 2.962 0.0777 0.0370 -0.1973 1598TIP3 H175693 8.625 11.345 2.967 -0.0638 0.5197 -0.3209 1598TIP3 H275694 8.539 11.222 2.948 0.5826 0.2067 -1.2725 1599TIP3 OH275695 0.613 6.510 1.733 0.2499 0.1701 0.3735 1599TIP3 H175696 0.705 6.484 1.722 0.4439 0.4779 1.2109 1599TIP3 H275697 0.617 6.591 1.784 -0.5857 -1.1277 2.5876 1600TIP3 OH275698 3.968 9.478 13.361 -0.4960 -0.0938 -0.1031 1600TIP3 H175699 3.939 9.495 13.451 -1.5660 -1.3772 -0.1778 1600TIP3 H275700 4.046 9.532 13.351 -0.1329 -0.1993 1.7246 1601TIP3 OH275701 0.213 8.563 12.310 0.4112 0.5732 0.1272 1601TIP3 H175702 0.264 8.576 12.230 -0.9714 0.9240 -0.7249 1601TIP3 H275703 0.148 8.497 12.286 -1.1066 1.9091 0.4155 1602TIP3 OH275704 5.694 2.366 4.976 -0.1192 -0.3496 0.2782 1602TIP3 H175705 5.644 2.401 5.050 -1.1430 -0.8473 -0.1590 1602TIP3 H275706 5.786 2.380 5.000 -0.4588 0.2855 1.2458 1603TIP3 OH275707 0.191 5.713 10.529 0.3352 -0.2265 0.1428 1603TIP3 H175708 0.242 5.745 10.455 0.0287 -1.4596 -0.6182 1603TIP3 H275709 0.241 5.638 10.562 -2.0234 -2.9536 -2.0527 1604TIP3 OH275710 4.104 0.525 1.210 0.8475 0.2576 -0.1050 1604TIP3 H175711 4.122 0.439 1.172 -1.2349 0.0299 -0.7024 1604TIP3 H275712 4.129 0.516 1.302 3.3451 -0.0523 -0.7494 1605TIP3 OH275713 2.182 0.303 5.984 -0.2245 0.5579 -0.6745 1605TIP3 H175714 2.106 0.337 6.031 0.1532 -0.3545 0.6912 1605TIP3 H275715 2.257 0.342 6.029 0.1445 -0.2324 -0.5733 1606TIP3 OH275716 6.407 5.434 0.368 -0.2978 -0.3870 -0.2032 1606TIP3 H175717 6.400 5.436 0.272 0.0231 1.0896 -0.2308 1606TIP3 H275718 6.487 5.385 0.385 0.3430 0.4221 -0.7661 1607TIP3 OH275719 9.094 11.542 9.226 -0.5903 0.0129 -0.0108 1607TIP3 H175720 9.015 11.579 9.187 -0.3618 -1.9935 -2.6453 1607TIP3 H275721 9.165 11.593 9.188 -0.4881 0.1058 0.2985 1608TIP3 OH275722 0.088 4.166 13.082 0.0608 0.9207 0.1747 1608TIP3 H175723 0.073 4.076 13.052 0.3957 0.5404 1.1027 1608TIP3 H275724 0.173 4.190 13.045 -1.2399 1.9071 -2.4048 1609TIP3 OH275725 9.887 2.353 13.265 0.5469 0.1917 -0.0698 1609TIP3 H175726 9.966 2.400 13.237 2.1149 -2.0876 0.2945 1609TIP3 H275727 9.899 2.339 13.359 -0.1232 -0.4884 -0.0753 1610TIP3 OH275728 11.637 1.295 11.927 -0.1589 -0.0920 -0.1838 1610TIP3 H175729 11.566 1.238 11.958 -0.7550 -0.5039 -2.1895 1610TIP3 H275730 11.716 1.242 11.935 -0.3403 -0.2935 0.3181 1611TIP3 OH275731 8.514 2.048 14.587 -0.1906 -0.0368 0.5712 1611TIP3 H175732 8.434 2.022 14.542 -0.0892 -1.1918 1.0192 1611TIP3 H275733 8.572 2.082 14.518 -0.9862 0.6460 0.2257 1612TIP3 OH275734 11.540 6.834 14.184 0.3769 -0.1878 -0.7030 1612TIP3 H175735 11.486 6.881 14.120 -1.0338 -3.0195 -1.7498 1612TIP3 H275736 11.477 6.781 14.234 2.0021 -2.5812 -1.0628 1613TIP3 OH275737 1.000 10.660 0.275 -0.3180 0.3134 0.2287 1613TIP3 H175738 1.076 10.664 0.217 -0.6919 -1.9642 -0.5343 1613TIP3 H275739 0.929 10.702 0.225 -0.0617 0.5708 0.0806 1614TIP3 OH275740 1.683 7.482 13.166 0.0871 0.2982 -0.1726 1614TIP3 H175741 1.693 7.458 13.074 1.2785 -0.2291 0.0750 1614TIP3 H275742 1.648 7.571 13.164 0.9482 0.6354 -1.1480 1615TIP3 OH275743 9.540 3.763 9.305 0.0560 0.1382 -0.1206 1615TIP3 H175744 9.510 3.840 9.256 -1.4805 -1.1439 -1.3219 1615TIP3 H275745 9.485 3.691 9.273 1.7969 -1.5930 0.5494 1616TIP3 OH275746 11.390 8.826 10.738 0.6203 -0.4370 -0.1807 1616TIP3 H175747 11.393 8.789 10.650 -0.4324 1.6299 -1.1643 1616TIP3 H275748 11.452 8.899 10.735 -0.3882 0.4660 0.3448 1617TIP3 OH275749 5.758 7.417 11.513 0.4243 -0.3801 0.0059 1617TIP3 H175750 5.801 7.369 11.584 -0.2705 -1.4475 -0.2628 1617TIP3 H275751 5.675 7.446 11.551 1.3101 1.6316 0.5092 1618TIP3 OH275752 0.331 5.706 13.526 -0.6282 -0.1726 0.5624 1618TIP3 H175753 0.252 5.717 13.579 -1.4255 -0.6280 -0.4741 1618TIP3 H275754 0.327 5.778 13.463 1.1878 1.3709 2.1012 1619TIP3 OH275755 11.276 3.671 3.709 -0.1235 -0.3039 0.5205 1619TIP3 H175756 11.281 3.767 3.702 0.5639 -0.3857 -0.3008 1619TIP3 H275757 11.184 3.651 3.693 -0.3054 0.2322 0.8588 1620TIP3 OH275758 11.616 8.645 5.932 0.3052 -0.0359 0.8233 1620TIP3 H175759 11.596 8.737 5.945 -1.5945 0.1130 -2.1346 1620TIP3 H275760 11.552 8.598 5.985 -0.4051 0.3920 0.3572 1621TIP3 OH275761 10.800 0.266 12.787 0.4776 0.0920 0.2386 1621TIP3 H175762 10.774 0.336 12.846 0.8721 -0.8195 1.5300 1621TIP3 H275763 10.878 0.300 12.742 0.8612 0.3664 1.1001 1622TIP3 OH275764 11.149 2.032 1.755 0.2284 0.0569 0.5203 1622TIP3 H175765 11.102 2.077 1.825 1.1755 1.8561 0.0534 1622TIP3 H275766 11.230 2.001 1.796 0.9622 1.4423 0.1998 1623TIP3 OH275767 1.426 5.785 10.988 0.0702 0.0276 0.2195 1623TIP3 H175768 1.461 5.769 11.076 1.9949 -0.8348 -0.6508 1623TIP3 H275769 1.502 5.813 10.937 -1.3111 2.2492 -0.8013 1624TIP3 OH275770 5.895 11.471 10.030 -0.0536 0.1553 0.3949 1624TIP3 H175771 5.898 11.427 10.115 1.3622 1.3319 0.9887 1624TIP3 H275772 5.985 11.472 10.000 -0.5713 -0.4930 -1.2947 1625TIP3 OH275773 1.704 7.382 11.875 -0.3465 -0.3786 0.0943 1625TIP3 H175774 1.616 7.392 11.839 -0.0031 -0.7058 -0.8726 1625TIP3 H275775 1.753 7.337 11.806 -0.0048 -2.2853 1.4931 1626TIP3 OH275776 8.843 9.626 13.862 -0.1084 -0.2764 0.1502 1626TIP3 H175777 8.864 9.550 13.917 -1.0372 -0.7729 -0.1508 1626TIP3 H275778 8.781 9.592 13.797 -2.1934 1.1607 1.2653 1627TIP3 OH275779 2.466 3.042 13.853 -0.3165 0.0305 0.1321 1627TIP3 H175780 2.513 3.071 13.775 0.1292 -0.1866 0.3145 1627TIP3 H275781 2.448 3.123 13.901 -2.7567 0.4800 -1.3334 1628TIP3 OH275782 2.035 10.763 5.752 0.1767 -0.5566 -0.2158 1628TIP3 H175783 2.036 10.774 5.847 -0.4896 -2.3041 0.0411 1628TIP3 H275784 2.128 10.758 5.728 0.3609 -2.3289 0.6981 1629TIP3 OH275785 5.489 2.706 0.234 0.2132 -0.1034 -0.5287 1629TIP3 H175786 5.579 2.721 0.206 0.2670 0.5539 -0.0305 1629TIP3 H275787 5.487 2.615 0.265 0.5223 -0.3442 -1.2078 1630TIP3 OH275788 6.448 11.932 4.250 1.0577 0.8583 -0.0719 1630TIP3 H175789 6.493 12.016 4.252 -1.5545 2.3651 1.4117 1630TIP3 H275790 6.412 11.922 4.338 -0.1858 -0.9550 -0.7340 1631TIP3 OH275791 2.000 0.105 4.665 -0.4032 0.0207 -0.4789 1631TIP3 H175792 1.978 0.145 4.582 -1.0284 -0.8943 -0.7707 1631TIP3 H275793 1.983 0.173 4.730 0.7437 0.9700 -1.1422 1632TIP3 OH275794 1.780 1.011 5.111 0.0354 0.4582 0.4800 1632TIP3 H175795 1.756 1.101 5.089 -1.2545 0.1423 0.4976 1632TIP3 H275796 1.703 0.959 5.085 0.3444 -0.5054 1.4279 1633TIP3 OH275797 6.809 5.642 9.727 0.4391 0.0393 0.1168 1633TIP3 H175798 6.715 5.627 9.738 0.6515 -0.7663 0.9730 1633TIP3 H275799 6.836 5.687 9.806 1.0954 -1.3866 0.7473 1634TIP3 OH275800 3.886 9.319 13.782 -0.1558 -0.3443 0.9249 1634TIP3 H175801 3.841 9.236 13.800 0.9834 -0.9917 0.9381 1634TIP3 H275802 3.968 9.312 13.830 -1.2676 2.0803 3.4081 1635TIP3 OH275803 6.634 2.989 9.928 0.0611 0.0748 -0.2353 1635TIP3 H175804 6.599 2.991 10.017 0.8911 0.0219 0.1033 1635TIP3 H275805 6.611 2.902 9.895 0.3474 -0.1594 0.1776 1636TIP3 OH275806 5.951 9.096 9.511 0.0013 -0.3170 -0.1179 1636TIP3 H175807 5.965 9.042 9.434 -1.8418 -0.4321 -0.4117 1636TIP3 H275808 5.952 9.034 9.584 2.5999 -0.1064 0.1154 1637TIP3 OH275809 6.987 2.003 2.384 0.3802 0.0679 -0.7468 1637TIP3 H175810 7.014 1.920 2.346 -1.5393 -0.6915 -0.5932 1637TIP3 H275811 6.894 2.011 2.361 -0.6419 0.0702 2.7154 1638TIP3 OH275812 0.187 9.985 13.074 -0.1220 -0.5249 0.5102 1638TIP3 H175813 0.198 9.890 13.085 -0.0601 -0.4883 0.7623 1638TIP3 H275814 0.147 9.994 12.987 -0.3861 -0.7994 0.6011 1639TIP3 OH275815 0.255 0.689 14.634 0.1685 -0.0795 0.1328 1639TIP3 H175816 0.239 0.596 14.618 2.4895 -0.3747 -1.0762 1639TIP3 H275817 0.332 0.709 14.580 0.7671 2.1376 1.6651 1640TIP3 OH275818 0.622 10.573 5.251 -0.0261 0.2296 -0.6001 1640TIP3 H175819 0.580 10.532 5.326 0.4429 0.2730 -0.3138 1640TIP3 H275820 0.707 10.604 5.284 0.0315 0.5668 -1.0529 1641TIP3 OH275821 3.318 3.489 9.881 -0.5737 0.2919 0.3050 1641TIP3 H175822 3.397 3.450 9.844 -0.9080 0.2876 -0.4223 1641TIP3 H275823 3.338 3.583 9.885 0.0733 0.1264 1.6669 1642TIP3 OH275824 8.779 6.035 12.071 0.0924 -0.1682 0.0639 1642TIP3 H175825 8.841 6.057 12.141 -1.1832 0.5921 0.9920 1642TIP3 H275826 8.698 6.079 12.096 -0.3489 0.3178 -2.0217 1643TIP3 OH275827 2.218 8.969 2.475 -0.0443 0.3601 0.7795 1643TIP3 H175828 2.151 9.021 2.428 1.0446 2.7282 1.6911 1643TIP3 H275829 2.171 8.934 2.551 -0.6686 0.5402 0.4916 1644TIP3 OH275830 2.573 3.346 3.959 -0.5201 0.3981 0.3106 1644TIP3 H175831 2.667 3.326 3.960 -0.1171 2.1959 0.7555 1644TIP3 H275832 2.562 3.415 4.025 -2.4308 -0.8819 1.4453 1645TIP3 OH275833 10.018 11.760 12.968 -0.4934 0.2321 0.7507 1645TIP3 H175834 10.042 11.679 12.923 0.4824 0.0631 1.5407 1645TIP3 H275835 10.001 11.734 13.058 -0.9432 0.7916 0.8346 1646TIP3 OH275836 6.935 7.713 14.096 0.0776 -0.0459 -0.3205 1646TIP3 H175837 6.923 7.752 14.009 -1.0492 -0.1358 -0.2247 1646TIP3 H275838 7.013 7.659 14.088 -1.2081 -1.8138 -1.9299 1647TIP3 OH275839 8.073 5.910 10.655 0.2691 -0.5824 0.3710 1647TIP3 H175840 8.071 5.915 10.751 -2.0880 2.3094 0.3295 1647TIP3 H275841 8.024 5.831 10.634 -0.7138 -0.3292 1.5857 1648TIP3 OH275842 5.769 11.511 14.501 -0.2387 -0.3077 0.0679 1648TIP3 H175843 5.674 11.513 14.489 -0.3593 1.9002 0.9338 1648TIP3 H275844 5.805 11.519 14.413 -0.9043 1.4393 -0.0702 1649TIP3 OH275845 3.949 2.675 1.254 -0.7445 -0.0762 0.0161 1649TIP3 H175846 3.880 2.680 1.321 0.0907 -0.6756 0.9359 1649TIP3 H275847 3.977 2.584 1.255 0.6277 0.3271 0.2252 1650TIP3 OH275848 0.479 10.029 11.590 -0.5677 0.3217 0.5523 1650TIP3 H175849 0.428 10.010 11.511 0.9799 -0.4652 -0.3299 1650TIP3 H275850 0.557 9.973 11.581 -0.7276 -0.4072 3.0650 1651TIP3 OH275851 8.548 2.814 5.106 -0.1997 -0.6637 -0.0234 1651TIP3 H175852 8.470 2.825 5.160 -1.1820 0.3224 -1.5981 1651TIP3 H275853 8.524 2.748 5.041 0.7645 -1.3835 0.3170 1652TIP3 OH275854 9.478 2.583 10.156 0.2228 -0.0056 -0.0558 1652TIP3 H175855 9.501 2.508 10.100 -0.9701 -1.0879 0.8521 1652TIP3 H275856 9.443 2.648 10.096 -0.9722 -1.1207 -0.6204 1653TIP3 OH275857 10.137 10.259 2.230 0.7654 -0.2362 0.3242 1653TIP3 H175858 10.215 10.252 2.284 0.6743 0.6896 0.5909 1653TIP3 H275859 10.157 10.210 2.150 2.3161 1.4996 -0.4116 1654TIP3 OH275860 0.442 7.723 0.660 -0.6771 0.0057 -0.3509 1654TIP3 H175861 0.443 7.785 0.733 0.0794 -0.7449 0.2837 1654TIP3 H275862 0.423 7.778 0.584 -1.5406 0.7901 0.4014 1655TIP3 OH275863 9.706 2.416 3.857 -0.3222 -0.0474 -0.0499 1655TIP3 H175864 9.722 2.510 3.866 0.4128 -0.2904 1.6444 1655TIP3 H275865 9.621 2.403 3.900 -0.6329 -0.1021 -0.6767 1656TIP3 OH275866 4.521 11.981 1.042 -0.1691 -0.0417 -0.0834 1656TIP3 H175867 4.444 11.961 0.989 -1.4050 -1.2453 2.0061 1656TIP3 H275868 4.531 12.076 1.036 -1.2964 0.0413 -1.0649 1657TIP3 OH275869 1.784 4.057 10.252 -0.0611 -0.0723 -0.1039 1657TIP3 H175870 1.719 4.038 10.320 1.1586 -0.4516 0.9808 1657TIP3 H275871 1.823 3.972 10.231 1.8159 0.4514 1.0729 1658TIP3 OH275872 11.583 6.634 5.747 0.9334 -0.0190 0.7880 1658TIP3 H175873 11.616 6.654 5.834 1.0127 1.4844 0.4424 1658TIP3 H275874 11.656 6.593 5.702 1.5722 1.0732 0.7969 1659TIP3 OH275875 9.192 5.125 13.940 0.9452 -0.2074 -0.3169 1659TIP3 H175876 9.097 5.134 13.941 0.9560 -0.0599 -0.3990 1659TIP3 H275877 9.217 5.122 14.032 1.0050 1.4924 -0.2412 1660TIP3 OH275878 8.122 11.887 13.570 -0.1053 0.5968 0.3610 1660TIP3 H175879 8.103 11.930 13.653 0.2861 -0.2106 0.8891 1660TIP3 H275880 8.200 11.835 13.589 -0.5612 -0.3251 -0.2502 1661TIP3 OH275881 7.704 1.047 15.046 0.1551 -0.0403 0.1840 1661TIP3 H175882 7.772 0.985 15.023 0.5251 0.4013 0.0815 1661TIP3 H275883 7.729 1.129 15.003 -0.0404 0.3298 0.7529 1662TIP3 OH275884 3.244 11.808 2.929 0.2018 -0.6034 -0.2601 1662TIP3 H175885 3.313 11.747 2.902 -0.6521 -0.3120 -3.5325 1662TIP3 H275886 3.167 11.753 2.941 0.2187 -0.5374 0.1750 1663TIP3 OH275887 1.788 3.269 3.409 0.2804 -0.5293 0.5451 1663TIP3 H175888 1.698 3.261 3.377 -0.3554 0.0972 2.0720 1663TIP3 H275889 1.842 3.232 3.339 -0.8616 2.0930 -1.9613 1664TIP3 OH275890 1.441 0.495 2.630 -0.5535 -0.3142 0.4431 1664TIP3 H175891 1.474 0.573 2.586 -1.6705 -0.6630 -1.0734 1664TIP3 H275892 1.349 0.514 2.648 -0.5017 -0.7790 1.2706 1665TIP3 OH275893 9.700 11.582 12.347 0.0370 0.1614 0.3846 1665TIP3 H175894 9.767 11.587 12.279 -1.1715 -0.4610 -0.8881 1665TIP3 H275895 9.740 11.528 12.416 1.1478 0.5096 0.0357 1666TIP3 OH275896 1.636 4.308 10.389 0.0036 -0.4911 -0.0669 1666TIP3 H175897 1.715 4.296 10.441 -0.8913 -0.9124 1.2540 1666TIP3 H275898 1.667 4.339 10.304 1.6589 -1.8072 0.0105 1667TIP3 OH275899 2.220 4.362 5.365 0.2565 0.4057 0.8031 1667TIP3 H175900 2.137 4.379 5.320 -0.3393 -0.3192 1.6179 1667TIP3 H275901 2.199 4.297 5.431 1.5154 0.1026 0.9218 1668TIP3 OH275902 2.930 11.125 2.922 0.2821 -0.3663 -0.0553 1668TIP3 H175903 3.000 11.066 2.894 -0.6041 -2.0085 0.9963 1668TIP3 H275904 2.850 11.080 2.896 -0.4273 0.3838 0.7862 1669TIP3 OH275905 3.287 0.192 11.730 0.2898 0.2857 0.0447 1669TIP3 H175906 3.220 0.233 11.785 0.6743 1.2237 -0.1640 1669TIP3 H275907 3.349 0.263 11.711 0.8509 -0.3424 -0.5254 1670TIP3 OH275908 10.463 3.208 13.416 -0.0792 -0.0112 0.1456 1670TIP3 H175909 10.486 3.129 13.367 -0.0368 -1.2443 2.0528 1670TIP3 H275910 10.547 3.248 13.439 0.1771 -1.7422 2.7128 1671TIP3 OH275911 0.262 7.636 5.910 0.3237 0.5135 0.2362 1671TIP3 H175912 0.262 7.570 5.980 -1.7291 0.7991 0.5753 1671TIP3 H275913 0.350 7.673 5.911 0.4834 0.1660 2.3471 1672TIP3 OH275914 8.824 8.078 1.727 0.0644 -0.7505 -0.1172 1672TIP3 H175915 8.845 8.170 1.739 -1.1374 -0.2300 -1.6784 1672TIP3 H275916 8.905 8.032 1.749 0.3942 0.5695 1.6680 1673TIP3 OH275917 2.927 9.105 10.933 0.1853 0.0967 -0.4019 1673TIP3 H175918 2.980 9.025 10.938 0.1298 0.1351 1.3702 1673TIP3 H275919 2.983 9.167 10.887 2.6182 0.7290 2.9671 1674TIP3 OH275920 10.986 6.086 15.307 0.4375 0.2096 0.3504 1674TIP3 H175921 11.055 6.071 15.243 1.9875 2.1224 1.4342 1674TIP3 H275922 10.941 6.164 15.276 0.8993 0.8742 1.2840 1675TIP3 OH275923 2.581 6.642 13.027 0.5360 0.2036 0.1321 1675TIP3 H175924 2.522 6.567 13.032 1.1634 -0.2604 0.7041 1675TIP3 H275925 2.657 6.616 13.078 1.2009 0.8279 -0.5183 1676TIP3 OH275926 8.306 7.175 10.432 -0.3685 -0.2754 -0.2462 1676TIP3 H175927 8.252 7.097 10.440 -3.2448 1.5350 -0.8988 1676TIP3 H275928 8.281 7.230 10.506 -0.1985 1.0612 -1.1456 1677TIP3 OH275929 1.240 11.346 1.989 0.4018 -0.1249 -0.0001 1677TIP3 H175930 1.284 11.419 1.945 1.7745 0.0278 1.5611 1677TIP3 H275931 1.202 11.384 2.068 -0.4565 -0.7580 -0.0877 1678TIP3 OH275932 3.226 1.141 12.677 0.4349 -0.0819 -0.0577 1678TIP3 H175933 3.138 1.111 12.654 0.3871 -0.0954 0.1438 1678TIP3 H275934 3.270 1.153 12.592 0.5409 -0.9723 -0.1387 1679TIP3 OH275935 5.839 0.302 8.339 0.0036 0.1710 0.0284 1679TIP3 H175936 5.782 0.282 8.413 0.9758 -1.1355 0.4643 1679TIP3 H275937 5.816 0.392 8.315 -0.2006 0.7075 2.0421 1680TIP3 OH275938 3.644 8.322 5.196 1.0852 0.4447 -0.3799 1680TIP3 H175939 3.678 8.242 5.156 -0.3557 -0.2951 -0.1874 1680TIP3 H275940 3.592 8.291 5.271 0.6701 1.5736 -0.1846 1681TIP3 OH275941 0.449 7.982 0.801 0.1395 -0.0863 -0.0032 1681TIP3 H175942 0.448 8.068 0.760 1.6154 0.8853 1.8444 1681TIP3 H275943 0.403 7.994 0.884 0.7744 -0.9509 0.4914 1682TIP3 OH275944 2.679 0.891 13.005 0.2380 0.1618 0.4205 1682TIP3 H175945 2.662 0.951 13.077 -0.2015 0.7564 -0.1679 1682TIP3 H275946 2.734 0.941 12.944 0.2032 -0.1635 0.1166 1683TIP3 OH275947 9.257 1.983 14.884 -0.2674 0.4545 0.0139 1683TIP3 H175948 9.193 1.978 14.813 0.9178 -0.0397 -1.0639 1683TIP3 H275949 9.324 2.043 14.853 1.9065 -2.1453 -0.7377 1684TIP3 OH275950 10.816 5.911 14.516 -0.1025 -0.4762 -0.3441 1684TIP3 H175951 10.832 6.005 14.506 -0.2449 -0.1970 1.7171 1684TIP3 H275952 10.860 5.871 14.441 -1.5193 1.3380 -2.2783 1685TIP3 OH275953 5.676 11.552 5.943 -0.7203 -0.1483 -0.0139 1685TIP3 H175954 5.667 11.569 6.037 0.6650 -2.9866 0.7404 1685TIP3 H275955 5.602 11.495 5.921 -1.7480 1.4801 -1.0049 1686TIP3 OH275956 8.837 1.787 11.191 -0.0470 0.0638 -0.3729 1686TIP3 H175957 8.916 1.755 11.149 0.7899 -0.5967 1.6043 1686TIP3 H275958 8.868 1.834 11.269 -1.4981 1.6281 -0.6788 1687TIP3 OH275959 10.436 2.296 9.833 -0.3635 0.2229 -0.5744 1687TIP3 H175960 10.476 2.233 9.893 -2.6342 -0.1248 0.6749 1687TIP3 H275961 10.501 2.367 9.826 -0.2936 0.7109 3.0378 1688TIP3 OH275962 10.091 8.453 12.657 -0.1492 0.4934 0.0138 1688TIP3 H175963 10.074 8.534 12.705 -1.2727 -0.7373 1.8232 1688TIP3 H275964 10.008 8.433 12.614 -0.4719 -0.6263 1.1038 1689TIP3 OH275965 10.271 0.537 0.400 1.0123 0.2382 -0.0394 1689TIP3 H175966 10.336 0.554 0.468 0.0495 1.3930 0.6293 1689TIP3 H275967 10.194 0.506 0.447 0.7118 -0.0662 -0.7175 1690TIP3 OH275968 0.046 9.069 2.094 0.6704 0.5901 -0.1517 1690TIP3 H175969 0.124 9.095 2.144 0.0290 1.7474 0.2766 1690TIP3 H275970 0.077 9.065 2.003 0.7762 3.2294 -0.3103 1691TIP3 OH275971 9.145 3.848 4.095 -0.0556 -0.0117 -0.1644 1691TIP3 H175972 9.053 3.824 4.108 -0.8021 2.1683 -0.8929 1691TIP3 H275973 9.178 3.863 4.184 -1.3274 2.0639 0.0388 1692TIP3 OH275974 0.184 0.681 3.136 -0.6092 0.0980 -0.6281 1692TIP3 H175975 0.269 0.664 3.176 -1.2933 2.0577 1.9477 1692TIP3 H275976 0.128 0.610 3.168 -0.3430 -0.2755 -0.9822 1693TIP3 OH275977 12.101 3.626 14.891 -0.9446 0.3595 -0.0622 1693TIP3 H175978 12.085 3.538 14.856 -0.3267 0.5790 -0.9237 1693TIP3 H275979 0.071 3.625 14.913 -0.7460 1.0691 -0.8544 1694TIP3 OH275980 2.132 4.006 3.904 0.3481 0.0976 0.9506 1694TIP3 H175981 2.046 4.011 3.862 0.6292 0.6265 0.4238 1694TIP3 H275982 2.163 3.918 3.886 0.1921 0.1174 0.5802 1695TIP3 OH275983 3.721 2.453 5.433 0.1112 -0.2672 0.1150 1695TIP3 H175984 3.812 2.424 5.429 0.0128 -0.4651 -1.8993 1695TIP3 H275985 3.704 2.493 5.347 -1.6312 -0.0139 0.5198 1696TIP3 OH275986 7.321 9.985 14.811 1.0974 -0.5662 -0.0285 1696TIP3 H175987 7.286 9.985 14.900 -2.0135 1.0832 -1.1037 1696TIP3 H275988 7.394 10.046 14.813 -0.0455 0.8245 1.0526 1697TIP3 OH275989 8.359 2.397 13.852 0.7086 -0.0911 0.6389 1697TIP3 H175990 8.448 2.365 13.867 1.0084 0.3760 -0.0762 1697TIP3 H275991 8.333 2.357 13.768 0.2502 -0.2147 0.8370 1698TIP3 OH275992 7.358 9.564 1.238 -0.7503 0.1234 0.3176 1698TIP3 H175993 7.332 9.571 1.330 -0.6766 1.7313 0.2383 1698TIP3 H275994 7.275 9.552 1.191 -1.1549 2.4524 0.3296 1699TIP3 OH275995 2.289 5.368 12.826 0.1324 0.4739 -0.7409 1699TIP3 H175996 2.342 5.433 12.874 -1.0645 1.6884 -1.0135 1699TIP3 H275997 2.243 5.419 12.760 -0.6182 -0.7181 -1.1628 1700TIP3 OH275998 11.915 1.155 15.276 -0.0425 -0.2480 0.1178 1700TIP3 H175999 11.972 1.083 15.303 -0.2979 -1.3205 -1.9955 1700TIP3 H276000 11.827 1.128 15.302 -0.1678 -0.8446 -0.8726 1701TIP3 OH276001 1.259 5.799 0.716 0.1737 -0.2292 0.2588 1701TIP3 H176002 1.202 5.784 0.791 -2.0649 -0.7940 -1.4362 1701TIP3 H276003 1.259 5.715 0.669 1.9353 -0.0447 -0.1469 1702TIP3 OH276004 11.355 0.273 11.295 -0.3983 -0.5451 0.4668 1702TIP3 H176005 11.418 0.208 11.326 1.7759 1.4778 0.5995 1702TIP3 H276006 11.326 0.240 11.211 1.6634 -1.1219 -0.0890 1703TIP3 OH276007 0.237 0.300 3.825 -0.0579 0.2559 0.3690 1703TIP3 H176008 0.165 0.244 3.856 -1.1645 0.8089 -1.0696 1703TIP3 H276009 0.209 0.388 3.850 0.0160 0.4939 -0.3885 1704TIP3 OH276010 7.141 11.931 15.444 0.3174 -0.6851 -0.1605 1704TIP3 H176011 7.210 11.972 0.036 -0.8631 0.8173 0.3082 1704TIP3 H276012 7.118 11.997 15.378 -1.3671 -0.6746 0.3648 1705TIP3 OH276013 1.491 2.854 1.581 -0.2432 0.4686 0.4480 1705TIP3 H176014 1.579 2.873 1.548 -0.7201 -0.0491 -1.1772 1705TIP3 H276015 1.487 2.759 1.584 -1.7985 0.3294 -2.6213 1706TIP3 OH276016 11.197 9.953 4.029 0.4665 -0.0927 -0.1335 1706TIP3 H176017 11.165 9.863 4.026 -1.0376 0.4344 -1.9671 1706TIP3 H276018 11.190 9.984 3.938 2.0277 1.5190 0.2363 1707TIP3 OH276019 1.054 1.369 14.363 0.3849 -0.1630 -0.2597 1707TIP3 H176020 1.022 1.411 14.283 -0.1085 -1.8966 -1.0356 1707TIP3 H276021 0.995 1.294 14.375 1.8813 -1.2930 0.3932 1708TIP3 OH276022 3.071 1.329 10.704 0.4633 0.3354 0.4244 1708TIP3 H176023 3.142 1.301 10.761 0.5192 0.0735 0.2326 1708TIP3 H276024 3.027 1.247 10.678 1.0163 0.3530 -0.6507 1709TIP3 OH276025 10.096 6.918 10.402 0.4591 -0.2315 -0.1379 1709TIP3 H176026 10.085 6.888 10.493 0.4525 2.7043 0.9247 1709TIP3 H276027 10.190 6.937 10.395 0.1700 1.2996 -0.1116 1710TIP3 OH276028 2.973 7.861 13.277 0.1213 -0.4475 -0.3079 1710TIP3 H176029 2.926 7.940 13.252 0.5189 -0.2751 -0.5201 1710TIP3 H276030 3.065 7.884 13.268 0.2760 -0.4519 1.0829 1711TIP3 OH276031 0.738 8.064 15.043 -0.2197 -0.4632 -0.5110 1711TIP3 H176032 0.645 8.081 15.028 0.1129 1.0302 -0.9795 1711TIP3 H276033 0.781 8.148 15.029 1.2514 -1.1958 -0.5958 1712TIP3 OH276034 3.888 8.274 2.093 -0.0844 0.3528 0.1726 1712TIP3 H176035 3.972 8.279 2.139 -0.0863 1.2380 0.0993 1712TIP3 H276036 3.910 8.297 2.002 -0.1118 -1.1879 -0.2449 1713TIP3 OH276037 8.656 1.640 12.910 -0.1700 0.3689 -0.0632 1713TIP3 H176038 8.597 1.710 12.936 -0.8236 -0.7155 1.5549 1713TIP3 H276039 8.619 1.606 12.828 1.0187 2.8059 -1.7518 1714TIP3 OH276040 5.009 11.815 1.392 0.1861 0.0165 -0.0449 1714TIP3 H176041 4.943 11.848 1.330 -1.4845 -1.8927 0.6249 1714TIP3 H276042 5.059 11.751 1.341 -0.4585 -0.7346 0.2543 1715TIP3 OH276043 1.720 7.986 3.180 0.2643 -0.4860 -0.0858 1715TIP3 H176044 1.727 7.965 3.273 -0.3177 -1.2505 -0.2040 1715TIP3 H276045 1.632 8.023 3.170 0.3158 -0.4273 -0.3329 1716TIP3 OH276046 6.648 4.517 10.708 0.1050 0.1409 0.6143 1716TIP3 H176047 6.695 4.446 10.752 1.0047 -1.1122 -2.1681 1716TIP3 H276048 6.710 4.590 10.706 0.8023 -0.4534 -0.2401 1717TIP3 OH276049 4.976 4.528 10.970 -0.3888 0.0154 0.3994 1717TIP3 H176050 4.929 4.588 10.912 -0.9183 -0.6545 0.1228 1717TIP3 H276051 4.925 4.447 10.968 0.8553 -0.7852 -0.0168 1718TIP3 OH276052 11.825 5.770 13.929 -0.2322 0.0653 -0.9041 1718TIP3 H176053 11.812 5.675 13.936 -0.0726 0.0921 -0.0288 1718TIP3 H276054 11.738 5.807 13.943 -0.4199 0.0348 -1.9344 1719TIP3 OH276055 11.254 3.741 1.794 0.0909 0.5115 0.3768 1719TIP3 H176056 11.173 3.704 1.758 0.8293 -0.0264 -0.7941 1719TIP3 H276057 11.300 3.666 1.832 1.6624 0.0770 -2.1396 1720TIP3 OH276058 1.886 10.214 3.651 -0.8887 0.2677 0.3995 1720TIP3 H176059 1.971 10.180 3.680 -0.5019 0.6798 -0.2333 1720TIP3 H276060 1.907 10.292 3.601 -1.5678 -0.2004 -0.6525 1721TIP3 OH276061 10.337 1.294 0.294 0.0175 -0.3414 0.5953 1721TIP3 H176062 10.424 1.256 0.307 0.2677 -0.0629 -0.2072 1721TIP3 H276063 10.301 1.246 0.219 1.2449 2.4320 -1.9854 1722TIP3 OH276064 8.857 5.972 0.036 0.0529 -0.0169 0.2783 1722TIP3 H176065 8.791 6.025 15.452 -0.9919 -1.7815 -0.3694 1722TIP3 H276066 8.837 5.882 0.012 2.1638 -0.7045 0.8108 1723TIP3 OH276067 7.969 1.361 2.627 0.6960 -0.3891 0.0529 1723TIP3 H176068 7.890 1.314 2.653 0.2828 0.6549 0.7443 1723TIP3 H276069 8.033 1.343 2.696 1.0032 -1.0504 -0.3921 1724TIP3 OH276070 1.718 5.927 1.645 -0.0108 -0.1621 -0.1513 1724TIP3 H176071 1.703 5.832 1.640 -3.4115 0.2369 0.0664 1724TIP3 H276072 1.698 5.959 1.558 -1.7612 0.6156 0.5017 1725TIP3 OH276073 1.159 6.616 11.266 0.0500 0.0282 -0.4806 1725TIP3 H176074 1.081 6.581 11.311 0.7650 -1.2395 -0.1953 1725TIP3 H276075 1.228 6.553 11.286 1.2153 1.2558 -0.5560 1726TIP3 OH276076 3.462 4.020 11.161 0.1239 0.0972 -0.3896 1726TIP3 H176077 3.419 4.096 11.200 0.3364 0.0163 0.0060 1726TIP3 H276078 3.413 3.945 11.195 0.8828 -0.0291 0.4882 1727TIP3 OH276079 3.662 1.158 3.713 -0.2284 0.9644 0.1234 1727TIP3 H176080 3.617 1.173 3.630 -1.1096 2.0241 0.7756 1727TIP3 H276081 3.596 1.115 3.768 0.2052 0.7019 0.4417 1728TIP3 OH276082 5.738 11.196 13.086 -0.2864 -0.0345 0.4879 1728TIP3 H176083 5.722 11.218 12.995 1.6767 0.5284 0.2370 1728TIP3 H276084 5.717 11.275 13.135 -0.5098 -0.0631 0.4401 1729TIP3 OH276085 3.280 10.734 4.816 0.1429 0.0277 0.4216 1729TIP3 H176086 3.250 10.647 4.842 1.1372 -1.7982 -3.8450 1729TIP3 H276087 3.366 10.743 4.858 0.4479 -1.4649 0.1722 1730TIP3 OH276088 7.511 11.929 10.785 0.1933 0.0423 -0.5364 1730TIP3 H176089 7.483 11.859 10.726 1.1017 0.8522 -1.9957 1730TIP3 H276090 7.584 11.891 10.834 1.1873 0.1601 -1.8648 1731TIP3 OH276091 5.477 7.176 0.817 0.2047 -0.1287 -0.8604 1731TIP3 H176092 5.530 7.200 0.893 -0.8164 -2.2125 0.6095 1731TIP3 H276093 5.403 7.128 0.854 -0.7643 -0.4882 -3.1228 1732TIP3 OH276094 1.222 1.551 3.525 -0.0717 0.4756 0.2868 1732TIP3 H176095 1.229 1.645 3.537 -0.9030 0.5007 0.6174 1732TIP3 H276096 1.171 1.540 3.445 -0.0478 0.3022 0.2940 1733TIP3 OH276097 10.901 6.403 4.541 -0.2672 -0.6205 -0.1239 1733TIP3 H176098 10.954 6.431 4.466 0.9612 -3.1679 -0.3224 1733TIP3 H276099 10.814 6.389 4.506 -0.2558 0.3268 -0.5633 1734TIP3 OH276100 0.618 10.490 3.311 0.2987 -0.0078 -0.1612 1734TIP3 H176101 0.595 10.457 3.398 1.1279 -1.5521 -0.4883 1734TIP3 H276102 0.539 10.480 3.259 -0.2193 0.9723 0.4035 1735TIP3 OH276103 6.101 9.626 5.395 -0.1463 1.2099 0.0843 1735TIP3 H176104 6.194 9.634 5.415 -0.0843 -1.2880 1.2340 1735TIP3 H276105 6.056 9.664 5.471 0.0626 -1.6562 1.8062 1736TIP3 OH276106 11.979 2.588 12.656 0.0538 -0.2009 0.0624 1736TIP3 H176107 12.038 2.514 12.667 -0.7503 -0.6491 1.4983 1736TIP3 H276108 11.913 2.578 12.724 -1.7490 0.2538 -1.5043 1737TIP3 OH276109 7.584 3.483 2.973 0.2994 -0.1618 0.0095 1737TIP3 H176110 7.574 3.553 2.909 1.1687 -0.7857 -0.8465 1737TIP3 H276111 7.663 3.507 3.022 -0.1801 0.1483 0.6401 1738TIP3 OH276112 3.702 9.502 3.398 0.2483 0.0362 -0.4439 1738TIP3 H176113 3.693 9.539 3.486 -1.0453 -0.5188 -0.3217 1738TIP3 H276114 3.613 9.482 3.371 0.7360 -1.0160 -1.3647 1739TIP3 OH276115 4.078 11.935 11.834 -0.1415 -0.0979 -0.4837 1739TIP3 H176116 4.029 12.008 11.796 0.6475 0.3693 -0.6082 1739TIP3 H276117 4.080 11.870 11.764 -2.3039 -0.9707 0.1747 1740TIP3 OH276118 4.098 12.022 11.368 -0.3869 0.0420 -0.5123 1740TIP3 H176119 4.108 11.956 11.436 -0.7831 0.9977 0.5127 1740TIP3 H276120 4.179 12.074 11.374 -0.2036 -0.1718 -1.1140 1741TIP3 OH276121 6.691 2.609 2.271 0.1964 -0.1171 0.2442 1741TIP3 H176122 6.705 2.703 2.275 -0.3411 -0.0718 1.3728 1741TIP3 H276123 6.600 2.598 2.244 0.0182 -0.2899 0.8899 1742TIP3 OH276124 9.678 4.776 0.118 0.0435 -0.2504 0.3506 1742TIP3 H176125 9.583 4.780 0.103 0.2147 -1.3062 -1.3407 1742TIP3 H276126 9.709 4.711 0.054 2.1364 1.3748 -0.3913 1743TIP3 OH276127 5.552 2.407 14.080 -0.7489 0.3132 0.3473 1743TIP3 H176128 5.461 2.435 14.075 -0.2940 1.6610 -1.8548 1743TIP3 H276129 5.570 2.368 13.994 0.3792 -1.2698 1.2415 1744TIP3 OH276130 5.745 6.585 3.085 0.0589 -0.0578 -0.0171 1744TIP3 H176131 5.816 6.560 3.143 -2.0816 0.6431 3.1669 1744TIP3 H276132 5.765 6.676 3.060 1.5028 -0.6935 -1.2737 1745TIP3 OH276133 2.056 0.361 14.844 0.1827 -0.3733 -0.1460 1745TIP3 H176134 2.119 0.390 14.910 -0.1792 -1.7287 0.8552 1745TIP3 H276135 2.109 0.337 14.768 0.7992 -0.6704 0.3700 1746TIP3 OH276136 11.465 6.133 14.136 -0.7928 0.0826 -0.0561 1746TIP3 H176137 11.509 6.059 14.094 0.0702 2.3944 -3.6061 1746TIP3 H276138 11.376 6.102 14.152 -0.0725 -2.1600 -0.0785 1747TIP3 OH276139 7.211 5.508 14.699 0.4328 0.0393 0.2681 1747TIP3 H176140 7.245 5.471 14.781 2.6184 1.8167 0.2731 1747TIP3 H276141 7.128 5.549 14.724 0.9996 0.4528 1.5970 1748TIP3 OH276142 4.785 1.476 4.096 0.1698 0.6585 -0.4856 1748TIP3 H176143 4.779 1.433 4.010 1.7770 -0.3326 -0.1504 1748TIP3 H276144 4.764 1.408 4.159 -1.1008 1.4110 -0.0708 1749TIP3 OH276145 8.429 1.108 10.307 0.5834 0.5568 0.0828 1749TIP3 H176146 8.392 1.175 10.364 1.0322 1.9921 -1.2420 1749TIP3 H276147 8.523 1.118 10.316 0.6598 -0.5181 0.5541 1750TIP3 OH276148 5.556 3.717 4.189 0.0438 -0.4723 0.0115 1750TIP3 H176149 5.564 3.747 4.280 0.3952 -0.7135 0.0635 1750TIP3 H276150 5.463 3.724 4.169 0.2437 2.1312 -0.4698 1751TIP3 OH276151 0.498 4.613 13.569 -0.3143 -0.3581 -0.0331 1751TIP3 H176152 0.423 4.648 13.618 0.1411 0.7856 -0.1263 1751TIP3 H276153 0.495 4.519 13.585 -1.3913 -0.2531 0.4953 1752TIP3 OH276154 3.120 4.966 14.382 -0.4277 0.2097 -0.0648 1752TIP3 H176155 3.146 4.965 14.474 0.4339 3.3213 -0.1742 1752TIP3 H276156 3.024 4.974 14.384 -0.5293 -0.9594 0.4966 1753TIP3 OH276157 5.736 1.338 9.817 -0.5112 0.2523 0.0272 1753TIP3 H176158 5.643 1.325 9.798 -0.4705 -2.3135 1.1221 1753TIP3 H276159 5.752 1.282 9.893 1.7601 1.3175 0.4116 1754TIP3 OH276160 10.644 1.132 11.908 -0.3641 -0.1491 0.6203 1754TIP3 H176161 10.650 1.096 11.997 1.4508 2.1067 1.5198 1754TIP3 H276162 10.564 1.094 11.872 -0.4672 -2.1534 2.7376 1755TIP3 OH276163 0.286 5.886 3.896 0.0872 0.4624 0.4269 1755TIP3 H176164 0.195 5.868 3.920 0.3614 -0.8459 0.5577 1755TIP3 H276165 0.338 5.836 3.959 0.8450 -1.2965 -1.4775 1756TIP3 OH276166 0.869 1.761 4.050 0.4773 0.3557 -0.1602 1756TIP3 H176167 0.793 1.708 4.026 0.7055 0.2829 -0.7299 1756TIP3 H276168 0.861 1.840 3.995 0.3155 0.7685 0.4456 1757TIP3 OH276169 6.692 0.056 3.690 -0.2873 -0.5464 -0.1854 1757TIP3 H176170 6.642 0.122 3.738 -0.9419 -0.5603 -0.8337 1757TIP3 H276171 6.627 0.007 3.640 0.3059 -0.9803 -0.5540 1758TIP3 OH276172 0.642 6.297 2.451 -0.0993 -0.0202 -0.0515 1758TIP3 H176173 0.648 6.233 2.523 0.1991 0.4405 0.3384 1758TIP3 H276174 0.554 6.285 2.416 -0.9325 1.0093 1.5917 1759TIP3 OH276175 9.815 10.691 3.733 0.0099 -0.3445 -0.0068 1759TIP3 H176176 9.832 10.632 3.807 -1.4640 -0.3815 0.3376 1759TIP3 H276177 9.728 10.665 3.702 -0.8642 1.8656 0.3896 1760TIP3 OH276178 8.922 3.224 0.818 -0.3008 -0.5054 0.5323 1760TIP3 H176179 8.926 3.320 0.820 1.0853 -0.5213 -0.1939 1760TIP3 H276180 8.989 3.196 0.879 0.3874 -0.9924 -0.4255 1761TIP3 OH276181 0.139 1.183 1.481 0.1598 0.3130 -0.4362 1761TIP3 H176182 0.127 1.143 1.567 -1.8315 2.9519 0.6648 1761TIP3 H276183 0.148 1.109 1.421 -0.7143 -1.6824 1.7500 1762TIP3 OH276184 8.097 4.911 14.712 0.1941 -0.2682 -0.4490 1762TIP3 H176185 8.122 4.827 14.673 0.1064 -0.3114 -0.4116 1762TIP3 H276186 8.021 4.939 14.661 0.2678 -0.1762 -0.5079 1763TIP3 OH276187 8.942 5.468 14.768 0.4228 -0.0875 -0.7885 1763TIP3 H176188 8.974 5.485 14.856 1.4731 0.4969 -1.2607 1763TIP3 H276189 8.937 5.372 14.761 0.6228 -0.1398 -0.1967 1764TIP3 OH276190 6.088 1.291 15.077 -0.1782 -0.0034 -0.1230 1764TIP3 H176191 6.157 1.249 15.129 -0.8623 -0.0497 0.7702 1764TIP3 H276192 6.069 1.228 15.007 1.0177 0.2265 -0.6742 1765TIP3 OH276193 5.825 9.387 12.292 -0.0351 0.2955 -0.1066 1765TIP3 H176194 5.872 9.329 12.352 -0.2243 -0.8438 -1.0164 1765TIP3 H276195 5.845 9.475 12.323 -0.3971 -0.2484 1.8216 1766TIP3 OH276196 4.868 6.769 10.420 0.1112 0.4474 -0.2539 1766TIP3 H176197 4.818 6.801 10.346 -0.0977 0.9838 0.1117 1766TIP3 H276198 4.846 6.676 10.426 -0.9779 0.7085 0.0010 1767TIP3 OH276199 8.061 9.315 1.773 0.4101 0.0138 -0.1628 1767TIP3 H176200 8.148 9.326 1.733 1.5497 -0.5674 2.0329 1767TIP3 H276201 8.021 9.402 1.767 1.0889 0.2685 -1.2828 1768TIP3 OH276202 9.709 4.492 4.867 -0.3247 0.1943 0.8062 1768TIP3 H176203 9.676 4.516 4.780 1.6018 0.2047 0.0221 1768TIP3 H276204 9.664 4.551 4.927 -0.4431 1.3740 -0.3906 1769TIP3 OH276205 11.158 7.403 4.903 0.3655 0.2045 0.2934 1769TIP3 H176206 11.211 7.324 4.892 -0.6041 -0.4324 0.1140 1769TIP3 H276207 11.164 7.448 4.819 -0.3083 -0.4623 -0.1250 1770TIP3 OH276208 0.362 2.083 0.049 0.3677 -0.2533 0.2014 1770TIP3 H176209 0.445 2.081 0.096 -0.0029 2.2229 1.0893 1770TIP3 H276210 0.387 2.084 15.418 1.2915 -0.4389 0.4403 1771TIP3 OH276211 6.761 2.373 12.142 0.6138 0.1101 0.1011 1771TIP3 H176212 6.762 2.468 12.154 2.5111 0.0509 0.7970 1771TIP3 H276213 6.767 2.361 12.047 1.0017 0.7130 0.0357 1772TIP3 OH276214 2.579 10.843 13.933 -0.0494 0.0305 0.1973 1772TIP3 H176215 2.650 10.844 13.998 -0.4248 0.5991 0.5954 1772TIP3 H276216 2.611 10.900 13.862 -0.8827 1.8159 1.2089 1773TIP3 OH276217 10.887 4.628 4.771 -0.0699 0.4382 -0.1376 1773TIP3 H176218 10.959 4.617 4.833 -0.5807 -0.1409 0.3701 1773TIP3 H276219 10.825 4.559 4.794 -0.7641 0.8918 -0.6009 1774TIP3 OH276220 3.990 2.405 4.184 0.5673 0.4425 -0.1408 1774TIP3 H176221 3.908 2.403 4.134 1.4048 0.6268 -1.5678 1774TIP3 H276222 3.984 2.328 4.241 -0.4042 0.1974 -0.5459 1775TIP3 OH276223 1.889 3.764 5.617 0.1388 0.1457 -0.4154 1775TIP3 H176224 1.841 3.788 5.697 0.6379 -0.2778 0.0193 1775TIP3 H276225 1.948 3.693 5.645 -0.2086 -0.5195 -1.3268 1776TIP3 OH276226 1.349 8.911 4.680 -0.7835 -0.0295 -0.0105 1776TIP3 H176227 1.337 8.969 4.605 1.6621 0.3320 -0.1982 1776TIP3 H276228 1.436 8.873 4.667 -0.7267 -0.7414 2.1151 1777TIP3 OH276229 11.408 10.961 0.560 -0.0700 0.0724 0.2158 1777TIP3 H176230 11.321 10.968 0.599 -0.1184 0.2379 0.0798 1777TIP3 H276231 11.391 10.948 0.466 0.0304 -1.1605 0.3522 1778TIP3 OH276232 9.813 6.514 0.499 -0.0824 -0.0809 0.8881 1778TIP3 H176233 9.743 6.478 0.444 -0.6020 -0.8339 1.9968 1778TIP3 H276234 9.819 6.606 0.473 1.0139 -0.8129 -1.7610 1779TIP3 OH276235 5.928 8.974 12.058 0.4427 0.0765 0.2434 1779TIP3 H176236 5.878 8.977 12.140 -3.8367 0.3104 -2.0658 1779TIP3 H276237 5.950 9.066 12.040 1.9281 -0.0337 1.3010 1780TIP3 OH276238 8.542 4.591 0.237 0.1881 0.1853 -0.0317 1780TIP3 H176239 8.504 4.613 0.152 0.6685 -0.5271 -0.4496 1780TIP3 H276240 8.586 4.507 0.222 2.3466 1.1763 0.2661 1781TIP3 OH276241 3.534 2.953 13.914 -0.3726 -0.1580 0.1231 1781TIP3 H176242 3.506 2.999 13.835 -0.3479 2.0748 1.3244 1781TIP3 H276243 3.454 2.917 13.951 -0.3638 -1.3499 -0.9644 1782TIP3 OH276244 2.827 12.021 11.814 0.6965 -0.4347 -0.3437 1782TIP3 H176245 2.844 11.983 11.728 1.4117 0.4971 -0.6258 1782TIP3 H276246 2.865 12.109 11.810 3.1373 -1.2671 1.7680 1783TIP3 OH276247 6.596 1.610 12.253 0.2887 -0.5789 0.1481 1783TIP3 H176248 6.598 1.705 12.239 -1.4102 -0.6978 -1.2512 1783TIP3 H276249 6.645 1.597 12.334 -0.4085 1.6274 1.0025 1784TIP3 OH276250 3.514 11.570 4.029 -0.1323 -0.1665 0.8415 1784TIP3 H176251 3.529 11.632 3.958 -1.2689 -0.7625 0.0503 1784TIP3 H276252 3.505 11.624 4.107 -0.4064 0.6197 0.2809 1785TIP3 OH276253 7.335 9.705 2.797 -0.3423 0.3072 -0.7224 1785TIP3 H176254 7.350 9.613 2.773 -0.7010 -0.2964 1.1923 1785TIP3 H276255 7.411 9.729 2.849 -1.4468 0.2293 1.0049 1786TIP3 OH276256 4.577 4.190 11.279 0.2841 -0.4625 0.1695 1786TIP3 H176257 4.496 4.219 11.237 -0.4154 -2.4762 0.0367 1786TIP3 H276258 4.549 4.153 11.362 1.0869 -1.0119 0.2061 1787TIP3 OH276259 5.267 0.926 3.509 -0.3823 0.5455 0.1374 1787TIP3 H176260 5.305 0.963 3.588 -0.4399 0.3972 0.2353 1787TIP3 H276261 5.318 0.847 3.492 -0.7179 0.2798 0.3376 1788TIP3 OH276262 0.989 4.789 12.290 0.0375 0.0473 0.1724 1788TIP3 H176263 0.923 4.727 12.324 -0.0968 1.1681 2.1183 1788TIP3 H276264 1.033 4.741 12.220 -2.8535 -0.7495 -1.2640 1789TIP3 OH276265 3.040 10.045 13.515 -0.7474 -0.2751 0.3591 1789TIP3 H176266 3.103 9.979 13.489 0.8391 1.5612 -0.7352 1789TIP3 H276267 2.958 10.018 13.472 -0.1798 -1.5702 0.0486 1790TIP3 OH276268 3.224 1.280 5.363 -0.0464 -0.0507 -0.2094 1790TIP3 H176269 3.233 1.316 5.452 -0.8248 -1.0104 0.2729 1790TIP3 H276270 3.142 1.317 5.331 0.8249 1.2851 -1.0416 1791TIP3 OH276271 6.402 0.874 5.737 -0.5473 -0.1387 -0.3517 1791TIP3 H176272 6.417 0.959 5.696 0.2061 -1.2886 -2.6844 1791TIP3 H276273 6.474 0.819 5.704 -0.7275 -1.5598 1.4706 1792TIP3 OH276274 4.766 4.538 10.441 0.1785 -0.3151 -0.1718 1792TIP3 H176275 4.828 4.465 10.447 -1.3734 -1.6662 0.0815 1792TIP3 H276276 4.724 4.527 10.355 -2.0344 -1.4408 0.9644 1793TIP3 OH276277 8.511 3.649 14.329 -0.4738 0.7801 -0.6032 1793TIP3 H176278 8.420 3.646 14.299 -0.5921 2.2828 -0.4848 1793TIP3 H276279 8.524 3.567 14.376 -1.4673 0.1183 -1.4302 1794TIP3 OH276280 4.259 5.126 12.936 0.6602 -0.5512 0.3489 1794TIP3 H176281 4.177 5.131 12.887 0.6897 -0.7388 0.2819 1794TIP3 H276282 4.314 5.196 12.899 0.9327 -1.1280 -0.3452 1795TIP3 OH276283 10.454 11.919 0.795 0.1945 0.7304 0.0612 1795TIP3 H176284 10.392 11.973 0.844 1.0256 -0.0852 2.1779 1795TIP3 H276285 10.526 11.979 0.773 -1.3842 1.7776 -2.7563 1796TIP3 OH276286 0.524 10.470 2.557 -0.0493 0.2520 -0.6656 1796TIP3 H176287 0.477 10.526 2.495 0.6623 -0.2629 -1.6938 1796TIP3 H276288 0.456 10.413 2.594 -1.2683 3.2163 2.1759 1797TIP3 OH276289 2.170 9.675 1.216 -0.5087 -0.5316 -0.0905 1797TIP3 H176290 2.169 9.751 1.157 -0.2318 -0.7795 -0.4169 1797TIP3 H276291 2.171 9.713 1.304 -0.9726 -0.1575 -0.2405 1798TIP3 OH276292 1.086 4.802 13.345 0.0753 -0.3661 -0.2159 1798TIP3 H176293 1.145 4.745 13.296 -0.8532 0.2549 -2.2081 1798TIP3 H276294 1.131 4.886 13.348 0.9404 -0.8543 1.7075 1799TIP3 OH276295 7.062 7.925 14.768 0.5685 -0.0402 -0.4236 1799TIP3 H176296 7.104 7.939 14.683 0.8576 -0.0775 -0.2866 1799TIP3 H276297 7.019 8.009 14.787 0.6044 0.0076 -0.5491 1800TIP3 OH276298 6.036 8.615 10.269 -0.3992 -0.4439 0.4978 1800TIP3 H176299 6.054 8.581 10.357 -1.0278 2.3947 1.8504 1800TIP3 H276300 5.983 8.548 10.228 0.1004 -1.9688 2.1888 1801TIP3 OH276301 1.920 6.560 2.007 -0.2522 0.3475 0.5276 1801TIP3 H176302 1.907 6.648 1.972 -0.2146 0.5628 1.0447 1801TIP3 H276303 2.000 6.566 2.058 -1.2308 0.5123 2.1274 1802TIP3 OH276304 6.408 2.077 9.627 0.1368 -0.1424 0.0655 1802TIP3 H176305 6.454 2.077 9.543 3.6251 1.2905 1.7584 1802TIP3 H276306 6.406 2.170 9.653 -1.6509 -0.4446 1.2407 1803TIP3 OH276307 1.166 7.644 3.395 -0.4702 0.1104 -0.0413 1803TIP3 H176308 1.139 7.735 3.391 -2.1795 -0.3514 0.4215 1803TIP3 H276309 1.113 7.600 3.329 0.4762 -0.5323 -0.3966 1804TIP3 OH276310 7.748 8.085 13.054 -0.3644 0.0687 -0.3851 1804TIP3 H176311 7.819 8.046 13.105 0.4711 0.1064 -1.4993 1804TIP3 H276312 7.771 8.177 13.048 -0.8815 0.2162 -0.1666 1805TIP3 OH276313 0.645 5.575 9.624 -0.1067 0.3521 0.0343 1805TIP3 H176314 0.602 5.642 9.571 -0.6551 0.1607 0.2295 1805TIP3 H276315 0.580 5.553 9.691 -0.5149 -1.4805 -0.9309 1806TIP3 OH276316 10.387 6.791 1.865 -0.7335 -0.1076 0.2919 1806TIP3 H176317 10.361 6.720 1.806 0.8385 -0.2987 -0.1999 1806TIP3 H276318 10.362 6.760 1.952 -1.2756 -0.6697 -0.0507 1807TIP3 OH276319 8.173 6.559 14.709 0.1352 -0.1684 0.4911 1807TIP3 H176320 8.149 6.643 14.670 2.1713 0.0143 -0.4746 1807TIP3 H276321 8.172 6.497 14.636 1.3452 -0.3952 0.6563 1808TIP3 OH276322 11.065 1.342 3.880 0.5688 0.1596 0.5832 1808TIP3 H176323 11.063 1.371 3.971 -0.9198 1.1105 0.2776 1808TIP3 H276324 11.099 1.417 3.831 0.4434 0.0005 0.2487 1809TIP3 OH276325 3.392 2.015 13.818 -0.0578 -0.1276 -0.0574 1809TIP3 H176326 3.419 1.923 13.819 -3.5966 -1.3298 -1.1260 1809TIP3 H276327 3.373 2.034 13.726 -0.2331 1.4272 0.2678 1810TIP3 OH276328 5.736 8.682 12.261 -0.2789 0.2724 0.2544 1810TIP3 H176329 5.783 8.687 12.345 -1.3765 2.4842 0.8218 1810TIP3 H276330 5.788 8.738 12.202 -0.8610 0.7698 0.2030 1811TIP3 OH276331 8.562 11.497 10.215 -0.1917 0.7682 -0.5848 1811TIP3 H176332 8.538 11.435 10.147 -0.7919 -0.2411 0.5097 1811TIP3 H276333 8.539 11.453 10.297 -1.3248 2.7105 0.2167 1812TIP3 OH276334 7.796 8.621 5.700 0.2527 0.4170 0.8853 1812TIP3 H176335 7.860 8.688 5.723 -0.6248 1.6315 -0.0672 1812TIP3 H276336 7.715 8.651 5.740 0.2889 -1.2376 2.2938 1813TIP3 OH276337 9.180 7.306 10.703 0.3828 -0.7988 0.4360 1813TIP3 H176338 9.217 7.312 10.792 -0.0522 1.4342 0.5155 1813TIP3 H276339 9.257 7.310 10.646 0.4956 2.0684 0.6534 1814TIP3 OH276340 8.616 7.475 13.759 0.3096 0.1398 -0.4965 1814TIP3 H176341 8.527 7.499 13.733 0.7279 0.3976 -1.7643 1814TIP3 H276342 8.607 7.448 13.850 -0.9415 0.8609 -0.3669 1815TIP3 OH276343 0.752 11.666 2.477 0.0888 0.0056 -0.2031 1815TIP3 H176344 0.678 11.699 2.528 2.0688 0.6565 2.4554 1815TIP3 H276345 0.827 11.718 2.507 2.2238 -2.7698 -0.3557 1816TIP3 OH276346 8.588 11.732 9.456 -0.1737 -0.0653 0.0071 1816TIP3 H176347 8.667 11.683 9.482 0.2224 1.1378 1.1800 1816TIP3 H276348 8.586 11.724 9.360 0.5404 -1.3447 0.0688 1817TIP3 OH276349 5.908 6.744 0.452 0.3508 0.0902 -0.3549 1817TIP3 H176350 5.841 6.785 0.398 1.7807 1.5154 -1.1515 1817TIP3 H276351 5.868 6.736 0.538 -1.0606 0.2645 -0.9788 1818TIP3 OH276352 1.535 1.063 11.452 -0.3845 1.0949 0.6457 1818TIP3 H176353 1.597 1.127 11.414 -1.1164 2.4955 1.7145 1818TIP3 H276354 1.493 1.023 11.376 1.2444 0.6946 -0.0893 1819TIP3 OH276355 1.249 3.379 11.617 0.1161 0.4310 0.1094 1819TIP3 H176356 1.178 3.316 11.605 2.4662 -1.8851 -3.1308 1819TIP3 H276357 1.298 3.346 11.692 0.2806 -0.5570 -0.4228 1820TIP3 OH276358 11.844 4.869 11.996 0.3325 0.4686 0.4521 1820TIP3 H176359 11.893 4.822 12.063 -1.9487 -1.4623 0.8705 1820TIP3 H276360 11.823 4.954 12.036 0.9578 0.2423 1.2781 1821TIP3 OH276361 6.086 0.274 1.476 -0.4228 -0.0130 0.0899 1821TIP3 H176362 6.160 0.216 1.496 -0.1480 -0.1687 -1.2831 1821TIP3 H276363 6.068 0.319 1.559 0.5253 -0.7442 0.7171 1822TIP3 OH276364 6.079 8.829 14.478 0.3829 0.5596 0.0557 1822TIP3 H176365 5.996 8.814 14.524 -0.0682 1.7810 -0.3041 1822TIP3 H276366 6.075 8.771 14.402 -0.9062 1.7513 -0.8367 1823TIP3 OH276367 6.415 11.080 13.725 -0.3449 0.0205 0.1406 1823TIP3 H176368 6.445 10.992 13.747 -1.2367 0.5468 4.1505 1823TIP3 H276369 6.319 11.075 13.729 -0.3947 1.5553 2.6858 1824TIP3 OH276370 11.463 3.931 13.163 0.1993 0.0850 0.7423 1824TIP3 H176371 11.478 3.864 13.229 0.4160 -0.8627 -0.2246 1824TIP3 H276372 11.542 3.930 13.109 -0.1997 0.4151 0.1330 1825TIP3 OH276373 3.472 4.198 1.614 0.2324 0.1676 0.0155 1825TIP3 H176374 3.543 4.256 1.585 1.2322 -0.9647 0.1358 1825TIP3 H276375 3.506 4.157 1.694 -0.9191 0.2582 0.5728 1826TIP3 OH276376 11.401 4.460 4.244 0.5841 -0.0401 -0.1627 1826TIP3 H176377 11.322 4.507 4.216 0.3898 -0.2821 -0.0330 1826TIP3 H276378 11.460 4.465 4.169 1.0103 1.3590 0.2484 1827TIP3 OH276379 3.073 11.959 3.853 -0.0904 0.1879 -0.8044 1827TIP3 H176380 3.018 11.918 3.786 1.8428 -0.1172 -2.2705 1827TIP3 H276381 3.075 12.052 3.828 2.3523 -0.2456 -2.5427 1828TIP3 OH276382 9.224 1.476 1.776 0.5839 0.1235 0.2566 1828TIP3 H176383 9.211 1.571 1.779 -1.2421 -0.0904 0.8454 1828TIP3 H276384 9.273 1.455 1.855 -2.6046 0.2131 2.4831 1829TIP3 OH276385 11.904 8.552 11.314 0.2522 -0.1414 -0.4317 1829TIP3 H176386 11.825 8.542 11.261 1.1753 -0.6393 -1.7629 1829TIP3 H276387 11.971 8.505 11.266 1.3158 0.0482 0.8125 1830TIP3 OH276388 0.670 0.145 0.242 0.1419 -0.5068 0.4006 1830TIP3 H176389 0.728 0.090 0.294 0.0842 -0.7119 0.2503 1830TIP3 H276390 0.631 0.205 0.305 0.5832 -0.3071 0.4863 1831TIP3 OH276391 0.437 9.935 4.705 -0.0261 0.2025 0.6761 1831TIP3 H176392 0.397 9.849 4.697 1.7621 -0.9557 2.9759 1831TIP3 H276393 0.451 9.964 4.615 1.3165 -2.9183 -0.2353 1832TIP3 OH276394 1.641 3.578 14.689 -0.2200 -0.0019 0.2740 1832TIP3 H176395 1.606 3.661 14.721 -0.4898 0.9325 -2.2140 1832TIP3 H276396 1.565 3.534 14.651 0.3309 -0.3137 -0.4893 1833TIP3 OH276397 2.764 10.909 13.397 0.1569 0.6136 -0.3015 1833TIP3 H176398 2.723 10.924 13.312 0.6624 0.4740 -0.5774 1833TIP3 H276399 2.858 10.910 13.378 0.2653 -1.7297 -0.1656 1834TIP3 OH276400 1.697 3.323 1.517 0.2143 0.4064 0.2233 1834TIP3 H176401 1.646 3.251 1.553 2.8713 -1.4735 0.5363 1834TIP3 H276402 1.671 3.400 1.568 -0.3716 -0.9903 2.1158 1835TIP3 OH276403 11.604 7.910 3.516 -0.1524 -0.1274 0.2150 1835TIP3 H176404 11.652 7.827 3.510 2.7962 1.4486 0.2223 1835TIP3 H276405 11.622 7.954 3.434 -1.3338 0.6969 0.3814 1836TIP3 OH276406 1.666 1.703 4.778 0.1716 -0.5843 0.0039 1836TIP3 H176407 1.746 1.738 4.817 -0.1732 -1.5394 1.6835 1836TIP3 H276408 1.599 1.716 4.845 -0.7952 -0.9743 -0.8571 1837TIP3 OH276409 10.907 10.242 14.376 0.2624 -0.2484 -0.2337 1837TIP3 H176410 10.943 10.177 14.436 0.0952 -0.8864 -0.8089 1837TIP3 H276411 10.831 10.278 14.422 -0.2777 -1.2220 -0.3174 1838TIP3 OH276412 8.132 9.620 11.529 0.3483 -0.0938 0.7805 1838TIP3 H176413 8.062 9.677 11.497 1.3238 0.8059 0.1576 1838TIP3 H276414 8.094 9.576 11.605 -0.9186 0.2905 0.3960 1839TIP3 OH276415 1.358 4.588 5.372 0.0446 0.2086 0.5060 1839TIP3 H176416 1.406 4.543 5.442 1.6203 0.0838 -0.6199 1839TIP3 H276417 1.337 4.519 5.309 -1.6849 0.2565 0.9644 1840TIP3 OH276418 10.510 4.758 14.550 0.0579 -0.0257 -0.7731 1840TIP3 H176419 10.520 4.801 14.465 1.9223 -0.4068 -0.7704 1840TIP3 H276420 10.487 4.668 14.528 0.0166 0.0060 -0.8614 1841TIP3 OH276421 9.076 7.938 1.821 -0.3886 -0.0160 -0.0791 1841TIP3 H176422 9.088 7.992 1.898 0.0005 -0.1520 -0.0410 1841TIP3 H276423 9.067 7.849 1.855 2.3925 -0.4639 -0.2902 1842TIP3 OH276424 1.422 0.721 2.874 0.0263 0.2909 0.1958 1842TIP3 H176425 1.423 0.729 2.969 -1.2486 -1.1985 0.3813 1842TIP3 H276426 1.351 0.659 2.856 1.6843 -1.2031 -1.5769 1843TIP3 OH276427 4.857 8.427 11.336 0.5980 -0.2222 0.3940 1843TIP3 H176428 4.898 8.432 11.422 1.0420 4.0227 0.1744 1843TIP3 H276429 4.931 8.416 11.276 0.5913 -0.3818 0.4153 1844TIP3 OH276430 11.685 7.536 9.543 -0.3775 0.3639 -0.1711 1844TIP3 H176431 11.759 7.587 9.576 0.5265 -0.5843 -0.6755 1844TIP3 H276432 11.720 7.447 9.531 -1.5178 -0.0377 -0.6906 1845TIP3 OH276433 9.750 5.521 12.506 0.2956 1.0542 -0.5547 1845TIP3 H176434 9.793 5.444 12.543 1.0973 2.0853 0.7470 1845TIP3 H276435 9.657 5.501 12.511 0.2992 1.2970 2.5606 1846TIP3 OH276436 7.720 4.424 1.456 -0.2088 0.6490 0.2697 1846TIP3 H176437 7.738 4.335 1.487 0.8696 0.8840 0.3500 1846TIP3 H276438 7.751 4.481 1.526 0.8964 1.1327 -0.5835 1847TIP3 OH276439 2.921 6.622 1.048 0.3012 -0.4037 -0.1744 1847TIP3 H176440 2.955 6.704 1.013 0.3781 0.0137 0.8435 1847TIP3 H276441 2.826 6.631 1.042 0.3218 -0.5396 -0.7258 1848TIP3 OH276442 12.104 11.705 1.292 0.5332 -0.3817 -0.6426 1848TIP3 H176443 12.100 11.800 1.297 -0.9466 -0.4702 0.4498 1848TIP3 H276444 0.005 11.687 1.201 0.5893 1.0215 -0.9282 1849TIP3 OH276445 10.907 10.218 9.545 -0.2941 -0.0725 0.1221 1849TIP3 H176446 10.831 10.256 9.588 -0.8532 -0.7674 -0.2269 1849TIP3 H276447 10.871 10.168 9.471 0.5572 0.1949 -0.4909 1850TIP3 OH276448 9.377 6.062 10.570 -0.2302 -0.5253 -0.1647 1850TIP3 H176449 9.305 6.114 10.535 -0.0882 -0.3545 -0.2059 1850TIP3 H276450 9.402 6.107 10.650 -1.7944 -1.9452 1.2198 1851TIP3 OH276451 10.803 9.694 2.953 0.2842 0.0404 0.4153 1851TIP3 H176452 10.749 9.634 3.005 1.6293 -1.0231 0.6153 1851TIP3 H276453 10.743 9.766 2.931 -1.1314 -0.9533 0.8709 1852TIP3 OH276454 6.292 5.026 2.752 -0.2248 0.0930 -0.4159 1852TIP3 H176455 6.294 5.117 2.720 -0.9253 0.4172 0.4031 1852TIP3 H276456 6.384 5.004 2.766 0.1734 -0.2830 -3.1528 1853TIP3 OH276457 4.521 8.485 12.963 0.0331 0.2627 0.2973 1853TIP3 H176458 4.477 8.406 12.930 -0.0914 -0.4402 2.0354 1853TIP3 H276459 4.464 8.557 12.936 0.9863 -0.0115 -2.7645 1854TIP3 OH276460 8.864 12.051 0.322 -0.4387 0.5506 0.3361 1854TIP3 H176461 8.802 12.109 0.279 -0.6018 -1.6036 -2.6531 1854TIP3 H276462 8.949 12.073 0.283 -0.0164 0.6875 1.3021 1855TIP3 OH276463 3.783 6.259 4.505 0.2042 0.0886 0.1235 1855TIP3 H176464 3.769 6.214 4.589 -1.8347 0.0471 -0.1920 1855TIP3 H276465 3.726 6.335 4.510 1.4729 1.1209 -0.5168 1856TIP3 OH276466 10.779 3.164 13.089 0.0727 -0.2372 -0.1486 1856TIP3 H176467 10.783 3.071 13.111 0.9611 -0.6217 -1.7637 1856TIP3 H276468 10.846 3.205 13.144 1.2120 -0.9230 -0.9877 1857TIP3 OH276469 7.976 3.317 4.013 -0.2501 -0.3173 0.2920 1857TIP3 H176470 7.967 3.369 3.933 1.3756 1.2039 1.0194 1857TIP3 H276471 7.899 3.339 4.065 -0.7000 -0.3740 -0.3400 1858TIP3 OH276472 8.182 10.402 12.079 0.1859 -0.0022 -0.0139 1858TIP3 H176473 8.253 10.415 12.016 0.6095 4.0787 1.0447 1858TIP3 H276474 8.226 10.381 12.161 0.5689 4.2061 1.0673 1859TIP3 OH276475 10.525 11.814 10.558 0.4558 0.4630 -0.3101 1859TIP3 H176476 10.553 11.795 10.469 -0.9856 -0.1832 -0.6580 1859TIP3 H276477 10.584 11.883 10.588 -0.4727 2.4120 -2.6189 1860TIP3 OH276478 11.410 3.260 14.519 -0.1368 0.2150 0.1045 1860TIP3 H176479 11.409 3.289 14.610 -0.3639 0.5472 -0.0019 1860TIP3 H276480 11.341 3.193 14.515 -0.1753 0.2520 0.1608 1861TIP3 OH276481 4.275 11.863 3.068 -0.2432 0.3473 0.1026 1861TIP3 H176482 4.325 11.944 3.082 0.1560 -0.0473 1.1030 1861TIP3 H276483 4.281 11.846 2.974 0.5721 0.9049 0.0466 1862TIP3 OH276484 0.813 7.551 0.291 -0.1294 -0.5200 -0.6204 1862TIP3 H176485 0.792 7.477 0.234 -1.5040 -1.4430 0.9938 1862TIP3 H276486 0.729 7.597 0.303 0.4708 0.6264 -0.6470 1863TIP3 OH276487 3.835 7.180 14.077 -0.2872 0.2694 -0.1781 1863TIP3 H176488 3.767 7.179 14.144 -0.2458 0.4490 -0.1328 1863TIP3 H276489 3.851 7.273 14.060 1.6930 0.3247 1.6126 1864TIP3 OH276490 10.440 3.991 12.619 -0.0119 0.2290 0.2205 1864TIP3 H176491 10.524 4.005 12.575 0.6833 -1.2276 1.0230 1864TIP3 H276492 10.377 4.042 12.567 1.6051 2.9034 0.6735 1865TIP3 OH276493 6.043 4.035 0.477 0.3395 -0.0096 0.5264 1865TIP3 H176494 6.012 4.048 0.388 -0.7208 1.3010 1.0474 1865TIP3 H276495 6.114 4.099 0.487 0.4786 -0.1773 0.6042 1866TIP3 OH276496 7.153 9.729 13.856 -0.0881 0.1566 0.9897 1866TIP3 H176497 7.211 9.768 13.922 1.4790 0.3275 -0.4138 1866TIP3 H276498 7.164 9.634 13.867 -0.3087 0.1765 1.3774 1867TIP3 OH276499 0.740 5.828 5.173 -0.2037 -0.0428 -0.1617 1867TIP3 H176500 0.700 5.742 5.185 1.9434 -1.2478 -0.9055 1867TIP3 H276501 0.727 5.873 5.256 -0.8352 -1.3450 0.4691 1868TIP3 OH276502 3.432 6.350 10.918 -0.0192 0.0818 0.7179 1868TIP3 H176503 3.519 6.361 10.878 -0.0889 1.2339 0.8512 1868TIP3 H276504 3.371 6.376 10.849 -0.2492 -0.4016 0.7384 1869TIP3 OH276505 0.483 1.886 4.505 -0.4453 0.0765 -0.4286 1869TIP3 H176506 0.399 1.848 4.480 -0.2900 -0.6187 0.0754 1869TIP3 H276507 0.548 1.824 4.472 -0.1789 -0.0101 0.2423 1870TIP3 OH276508 1.029 7.794 12.762 -0.1781 -0.6276 -0.0576 1870TIP3 H176509 0.945 7.759 12.731 -1.5393 2.3674 -0.1235 1870TIP3 H276510 1.013 7.817 12.853 1.1826 -1.6276 0.4629 1871TIP3 OH276511 10.235 7.160 3.227 -0.5895 0.0545 0.1189 1871TIP3 H176512 10.254 7.245 3.268 1.2968 -0.7101 0.9675 1871TIP3 H276513 10.260 7.172 3.136 -0.1370 0.3636 0.2774 1872TIP3 OH276514 8.559 11.524 5.213 -0.1749 0.1048 -0.4250 1872TIP3 H176515 8.548 11.592 5.280 2.8505 -0.6900 1.0714 1872TIP3 H276516 8.517 11.447 5.251 1.7040 -0.3986 0.7809 1873TIP3 OH276517 3.300 0.980 1.083 -0.0276 -0.2635 -0.0729 1873TIP3 H176518 3.246 0.965 1.005 -1.5586 2.3687 0.3969 1873TIP3 H276519 3.238 1.002 1.152 1.4352 -0.8896 1.5038 1874TIP3 OH276520 6.091 4.393 15.036 0.1503 0.0962 0.6313 1874TIP3 H176521 6.174 4.365 14.997 0.3040 -1.7129 2.0649 1874TIP3 H276522 6.117 4.436 15.118 -0.2709 -2.2498 2.1107 1875TIP3 OH276523 6.680 6.056 11.927 -0.0868 -0.1678 -0.0327 1875TIP3 H176524 6.715 6.098 11.849 0.8813 -0.6193 0.1490 1875TIP3 H276525 6.756 6.042 11.984 -0.8736 0.8395 1.3344 1876TIP3 OH276526 4.890 1.247 2.417 -0.2088 0.1338 0.3895 1876TIP3 H176527 4.861 1.161 2.388 0.0336 -0.1788 1.0680 1876TIP3 H276528 4.901 1.239 2.512 -1.4002 1.2548 0.6564 1877TIP3 OH276529 0.650 11.958 2.462 0.3896 -0.6463 -0.1841 1877TIP3 H176530 0.595 12.036 2.475 1.0015 0.3537 -2.8535 1877TIP3 H276531 0.603 11.906 2.397 1.2354 -1.1623 -0.3980 1878TIP3 OH276532 11.020 7.776 11.309 0.2114 0.2945 0.2126 1878TIP3 H176533 11.099 7.825 11.283 0.9081 -1.0336 -0.3012 1878TIP3 H276534 10.950 7.841 11.309 1.1287 1.3164 -0.3038 1879TIP3 OH276535 4.095 5.379 1.026 0.3607 -0.8552 -0.1417 1879TIP3 H176536 4.182 5.400 0.992 1.3220 -1.8672 1.5923 1879TIP3 H276537 4.081 5.288 1.002 -0.5207 -0.5233 -0.9548 1880TIP3 OH276538 5.215 2.850 2.470 0.4643 -0.2856 0.2520 1880TIP3 H176539 5.239 2.835 2.378 -0.8668 -1.3950 0.0528 1880TIP3 H276540 5.221 2.763 2.510 -1.0341 -0.2031 0.7002 1881TIP3 OH276541 2.408 2.255 13.445 -0.2657 -0.0618 0.3598 1881TIP3 H176542 2.433 2.235 13.355 -3.1910 1.2632 -0.9012 1881TIP3 H276543 2.483 2.229 13.498 1.6289 -0.7535 -2.4580 1882TIP3 OH276544 8.454 8.642 1.526 -0.5181 0.2837 -0.1991 1882TIP3 H176545 8.388 8.579 1.555 0.5997 -0.8621 -0.0554 1882TIP3 H276546 8.507 8.659 1.604 -1.2858 2.0841 -0.0115 1883TIP3 OH276547 10.916 1.114 2.926 0.1115 -0.7805 -0.1073 1883TIP3 H176548 10.881 1.058 2.857 1.2601 1.2380 -2.5026 1883TIP3 H276549 11.008 1.088 2.934 0.3480 -0.0574 -0.3938 1884TIP3 OH276550 10.286 4.916 11.262 0.2205 0.0784 0.0530 1884TIP3 H176551 10.244 4.995 11.226 1.0653 0.4741 -0.1015 1884TIP3 H276552 10.294 4.858 11.187 1.1788 0.5517 -0.2262 1885TIP3 OH276553 7.533 10.101 13.304 0.2369 0.4223 0.6793 1885TIP3 H176554 7.491 10.039 13.363 0.7272 -1.3201 -0.7347 1885TIP3 H276555 7.462 10.138 13.253 0.0358 0.3682 0.9177 1886TIP3 OH276556 10.040 0.245 11.802 0.6341 0.0378 0.2654 1886TIP3 H176557 9.980 0.174 11.781 -1.0242 1.7630 -1.2027 1886TIP3 H276558 10.115 0.231 11.744 -0.1601 0.0647 -0.7987 1887TIP3 OH276559 6.934 8.088 13.565 -0.0705 0.6806 0.6313 1887TIP3 H176560 6.940 8.134 13.482 0.4485 1.7232 1.2224 1887TIP3 H276561 6.922 7.996 13.541 1.3087 0.7879 -0.5998 1888TIP3 OH276562 6.432 12.034 10.837 0.4546 -0.2358 0.3275 1888TIP3 H176563 6.440 12.088 10.916 0.6750 0.4653 -0.1621 1888TIP3 H276564 6.496 12.072 10.776 -1.2349 0.6370 -0.9756 1889TIP3 OH276565 5.863 10.291 13.168 -0.0183 -0.3452 -0.0988 1889TIP3 H176566 5.814 10.315 13.247 0.6392 -0.1922 0.2672 1889TIP3 H276567 5.953 10.316 13.187 0.0947 -0.0274 -1.0245 1890TIP3 OH276568 4.593 7.104 12.543 -0.1540 -0.2769 -0.1062 1890TIP3 H176569 4.659 7.066 12.601 1.7584 -0.2605 -2.0999 1890TIP3 H276570 4.560 7.029 12.492 -0.9688 -0.1371 0.2050 1891TIP3 OH276571 11.704 4.749 0.539 -0.1829 -0.4723 0.1594 1891TIP3 H176572 11.611 4.733 0.526 -0.7257 1.5967 1.0045 1891TIP3 H276573 11.722 4.828 0.488 0.5230 0.5045 1.8463 1892TIP3 OH276574 8.963 10.766 2.384 -0.4051 0.5637 0.1245 1892TIP3 H176575 9.057 10.756 2.366 -0.5444 2.2739 -1.9683 1892TIP3 H276576 8.955 10.853 2.422 -0.9654 -0.4154 2.4171 1893TIP3 OH276577 1.550 1.337 3.853 0.2869 0.1982 -0.6280 1893TIP3 H176578 1.482 1.269 3.858 0.2169 -0.0668 -3.3589 1893TIP3 H276579 1.614 1.311 3.918 -2.0862 0.3783 1.9679 1894TIP3 OH276580 1.936 3.548 3.153 -0.0006 -0.1942 0.3348 1894TIP3 H176581 1.967 3.458 3.164 -2.1141 -1.3120 -1.9755 1894TIP3 H276582 2.005 3.602 3.193 2.1860 -2.7303 0.2735 1895TIP3 OH276583 8.164 2.431 12.057 0.4188 -0.6414 -0.4367 1895TIP3 H176584 8.139 2.394 11.973 1.9986 -0.6453 -0.9472 1895TIP3 H276585 8.226 2.501 12.035 0.2361 -0.1023 0.6862 1896TIP3 OH276586 0.865 11.821 10.388 0.2064 0.5723 -0.0003 1896TIP3 H176587 0.810 11.855 10.458 -1.3481 0.1230 -0.9625 1896TIP3 H276588 0.805 11.804 10.315 1.4081 -1.1119 -0.6782 1897TIP3 OH276589 8.700 0.735 0.746 -0.5850 -0.1371 0.1843 1897TIP3 H176590 8.620 0.784 0.766 -1.3159 -1.2755 0.1496 1897TIP3 H276591 8.741 0.784 0.675 -0.7197 1.0115 0.8628 1898TIP3 OH276592 7.414 4.612 0.516 0.1363 0.5055 -0.3602 1898TIP3 H176593 7.413 4.646 0.426 -0.4264 1.6712 0.0721 1898TIP3 H276594 7.438 4.687 0.570 -0.6909 0.1014 0.5879 1899TIP3 OH276595 4.358 6.844 13.928 0.1705 -0.3363 -0.3332 1899TIP3 H176596 4.337 6.863 14.019 -1.0334 -0.3243 -0.5958 1899TIP3 H276597 4.311 6.763 13.909 0.2810 -0.2518 -0.9847 1900TIP3 OH276598 4.102 1.320 14.011 -0.2526 -0.7554 0.2029 1900TIP3 H176599 4.050 1.400 14.020 0.2948 -0.2975 -0.5501 1900TIP3 H276600 4.188 1.344 14.045 0.3399 -0.5633 -1.3778 1901TIP3 OH276601 10.187 3.784 10.847 0.2091 -0.0920 0.0451 1901TIP3 H176602 10.279 3.797 10.872 -0.1885 1.0761 0.9582 1901TIP3 H276603 10.167 3.695 10.875 0.9456 -0.2085 0.2118 1902TIP3 OH276604 8.872 0.962 14.197 -0.6267 -0.5158 -0.1655 1902TIP3 H176605 8.847 0.923 14.113 1.0210 0.5599 -1.2121 1902TIP3 H276606 8.962 0.931 14.212 0.7842 2.8015 -1.0781 1903TIP3 OH276607 4.009 9.758 10.597 -0.0089 0.0678 0.5084 1903TIP3 H176608 4.088 9.813 10.599 -1.7585 2.8438 -0.3360 1903TIP3 H276609 3.944 9.813 10.553 -2.0626 -2.6219 -0.0281 1904TIP3 OH276610 4.664 1.824 10.327 -0.3449 0.4527 0.2277 1904TIP3 H176611 4.661 1.794 10.236 -0.9524 -0.9537 0.6720 1904TIP3 H276612 4.578 1.800 10.362 -0.1001 0.9345 1.1854 1905TIP3 OH276613 1.677 11.820 13.198 -0.8757 -0.0931 -0.0527 1905TIP3 H176614 1.755 11.791 13.244 -0.8480 -0.4311 -0.3056 1905TIP3 H276615 1.710 11.865 13.120 -0.9336 -0.5580 -0.3512 1906TIP3 OH276616 9.603 2.061 10.938 -0.4599 0.0743 0.5456 1906TIP3 H176617 9.650 1.989 10.896 -1.3341 -0.3598 0.2933 1906TIP3 H276618 9.607 2.133 10.875 0.9688 0.4753 1.0624 1907TIP3 OH276619 2.334 9.787 13.597 -0.2763 -0.1302 -0.2654 1907TIP3 H176620 2.373 9.734 13.528 -0.1758 1.3159 -1.3575 1907TIP3 H276621 2.406 9.837 13.634 -0.4902 -0.1830 0.2390 1908TIP3 OH276622 2.965 2.560 13.078 0.4401 0.4187 0.4887 1908TIP3 H176623 2.870 2.564 13.077 0.4289 0.1494 0.0194 1908TIP3 H276624 2.993 2.628 13.017 0.5373 0.2234 0.3163 1909TIP3 OH276625 2.754 3.765 0.290 -0.4270 0.1109 -0.8351 1909TIP3 H176626 2.844 3.734 0.278 -0.8350 -0.1380 -3.9366 1909TIP3 H276627 2.762 3.860 0.297 0.0236 0.2728 -2.8651 1910TIP3 OH276628 8.364 5.145 12.792 -0.1975 0.0997 1.0004 1910TIP3 H176629 8.381 5.103 12.707 -1.4245 1.1069 0.2092 1910TIP3 H276630 8.446 5.189 12.814 0.2593 -0.4935 0.5370 1911TIP3 OH276631 5.780 2.706 15.327 0.2459 -0.4748 0.2342 1911TIP3 H176632 5.838 2.741 15.259 0.2937 -0.8716 0.0707 1911TIP3 H276633 5.835 2.646 15.377 0.0436 -0.6502 0.2460 1912TIP3 OH276634 7.243 3.731 15.137 -0.0894 -0.2193 -0.2427 1912TIP3 H176635 7.223 3.734 15.230 -0.3331 -0.2348 -0.2938 1912TIP3 H276636 7.157 3.733 15.094 0.0427 0.5902 -0.4820 1913TIP3 OH276637 4.138 9.938 3.069 0.5502 0.6469 0.4398 1913TIP3 H176638 4.089 9.990 3.133 0.1236 0.4923 0.2447 1913TIP3 H276639 4.225 9.976 3.069 1.1016 -0.4952 2.4496 1914TIP3 OH276640 5.119 1.993 10.600 -0.1810 0.6794 -0.2831 1914TIP3 H176641 5.071 2.014 10.680 -0.0860 -3.3153 1.0407 1914TIP3 H276642 5.050 1.982 10.534 -0.3131 3.2359 -0.6685 1915TIP3 OH276643 1.694 5.434 13.337 -0.3145 -0.3374 0.2339 1915TIP3 H176644 1.707 5.344 13.366 0.8122 0.1614 1.3355 1915TIP3 H276645 1.626 5.427 13.270 -1.1303 -1.8598 1.1428 1916TIP3 OH276646 11.918 6.309 5.002 -0.7727 -0.2739 0.7065 1916TIP3 H176647 12.009 6.304 5.033 -0.8387 0.2225 0.9925 1916TIP3 H276648 11.868 6.336 5.079 -0.9635 0.8619 0.2037 1917TIP3 OH276649 11.852 7.527 4.190 -0.1841 0.7405 -0.1011 1917TIP3 H176650 11.946 7.512 4.184 -0.4940 -1.7309 -0.0918 1917TIP3 H276651 11.843 7.600 4.250 1.7283 1.2457 -0.3546 1918TIP3 OH276652 3.909 6.130 2.097 -0.0510 -0.1127 -0.2962 1918TIP3 H176653 3.838 6.068 2.114 0.1219 -0.4834 -0.9035 1918TIP3 H276654 3.925 6.123 2.002 1.2773 -0.5545 -0.0549 1919TIP3 OH276655 6.017 2.887 1.427 -0.2226 -0.0270 -0.3112 1919TIP3 H176656 6.046 2.866 1.338 -1.3493 -2.0185 -0.2671 1919TIP3 H276657 5.922 2.891 1.422 -0.2375 1.6441 0.4890 1920TIP3 OH276658 6.377 3.213 13.658 0.1472 -0.1941 0.2429 1920TIP3 H176659 6.415 3.281 13.714 1.7283 -0.2901 -0.6497 1920TIP3 H276660 6.360 3.258 13.575 1.4651 -0.9187 -0.4448 1921TIP3 OH276661 2.175 2.482 2.388 -0.9222 0.2613 0.1137 1921TIP3 H176662 2.117 2.505 2.315 0.1364 0.7802 -0.5838 1921TIP3 H276663 2.159 2.551 2.453 0.7480 1.9364 -1.1384 1922TIP3 OH276664 7.119 0.203 0.869 -0.2602 0.1091 -0.1572 1922TIP3 H176665 7.120 0.113 0.902 -0.1415 -0.7713 -2.3620 1922TIP3 H276666 7.134 0.258 0.946 -1.5739 -1.6689 1.4685 1923TIP3 OH276667 11.997 10.194 1.204 0.4055 -0.3733 0.0562 1923TIP3 H176668 12.058 10.230 1.268 -0.2314 1.6513 -0.4039 1923TIP3 H276669 12.019 10.101 1.200 2.2379 -0.0479 1.2201 1924TIP3 OH276670 9.667 10.432 10.168 0.2720 0.0441 0.5717 1924TIP3 H176671 9.684 10.375 10.093 -2.4717 1.0287 -0.9210 1924TIP3 H276672 9.666 10.520 10.132 -1.2900 0.5268 1.7130 1925TIP3 OH276673 7.200 1.792 14.540 -0.0243 0.1137 0.3061 1925TIP3 H176674 7.131 1.765 14.602 0.0029 -0.9676 -0.1061 1925TIP3 H276675 7.202 1.722 14.475 -0.2352 1.3605 -1.0858 1926TIP3 OH276676 5.913 5.589 0.781 -0.0931 0.3749 0.0970 1926TIP3 H176677 5.944 5.528 0.715 1.3725 0.8461 0.3033 1926TIP3 H276678 5.914 5.674 0.737 -1.2537 0.4019 0.0820 1927TIP3 OH276679 7.255 2.468 9.751 -0.1251 -0.2968 0.4458 1927TIP3 H176680 7.286 2.471 9.842 0.4853 0.4595 0.2331 1927TIP3 H276681 7.162 2.489 9.756 0.0388 0.3819 0.8546 1928TIP3 OH276682 2.688 6.962 13.918 0.1950 0.3346 -0.2470 1928TIP3 H176683 2.774 7.000 13.938 -0.9072 3.0658 -0.2619 1928TIP3 H276684 2.662 6.918 13.999 0.2419 2.3798 0.9581 1929TIP3 OH276685 4.023 2.395 1.692 0.7247 -0.1547 0.1260 1929TIP3 H176686 4.001 2.318 1.746 0.5309 0.1363 0.4707 1929TIP3 H276687 4.050 2.461 1.755 -0.0052 0.3622 -0.0861 1930TIP3 OH276688 4.268 6.345 15.242 -0.5699 -0.4250 -0.3083 1930TIP3 H176689 4.295 6.285 15.311 1.1836 1.4213 0.7247 1930TIP3 H276690 4.322 6.322 15.167 -1.2440 -1.3156 -0.5330 1931TIP3 OH276691 5.069 8.604 10.545 -0.0612 0.3105 0.4654 1931TIP3 H176692 5.056 8.606 10.450 -1.6455 -0.7920 0.6076 1931TIP3 H276693 4.981 8.616 10.582 -0.3152 -3.5504 1.6621 1932TIP3 OH276694 9.926 0.403 15.459 0.4213 -0.1952 0.3946 1932TIP3 H176695 9.914 0.488 0.042 0.3818 0.0187 -0.0184 1932TIP3 H276696 9.938 0.340 0.069 2.2882 0.4200 0.6768 1933TIP3 OH276697 11.122 9.572 2.092 0.3908 -0.1912 -0.2190 1933TIP3 H176698 11.124 9.582 2.188 0.5442 -1.8234 -0.0232 1933TIP3 H276699 11.030 9.584 2.069 0.2162 -0.5977 0.2429 1934TIP3 OH276700 9.603 11.344 3.424 0.2507 -0.0004 0.0682 1934TIP3 H176701 9.570 11.361 3.512 -0.6174 -0.6097 -0.1225 1934TIP3 H276702 9.536 11.379 3.366 -0.7794 -2.4324 -0.3266 1935TIP3 OH276703 1.284 7.396 15.277 -0.6015 0.1613 -0.2277 1935TIP3 H176704 1.358 7.352 15.236 0.0816 1.2707 -0.2576 1935TIP3 H276705 1.255 7.337 15.346 0.7407 -0.0273 0.1994 1936TIP3 OH276706 4.317 0.724 13.278 -0.3313 0.3255 0.1270 1936TIP3 H176707 4.231 0.688 13.301 -0.0152 0.6176 1.8870 1936TIP3 H276708 4.368 0.648 13.252 0.2700 -0.6262 3.6270 1937TIP3 OH276709 8.917 2.987 3.829 0.1211 -0.9023 -0.0043 1937TIP3 H176710 8.898 2.977 3.735 0.3326 -1.6073 0.0272 1937TIP3 H276711 8.831 2.982 3.871 -0.0697 0.2688 -0.2236 1938TIP3 OH276712 2.468 0.696 2.486 -0.1154 -0.1104 0.3999 1938TIP3 H176713 2.561 0.709 2.470 -0.1304 0.3192 0.6331 1938TIP3 H276714 2.465 0.645 2.567 -0.0637 -1.2698 -0.3072 1939TIP3 OH276715 0.796 7.023 5.655 0.1889 -0.6516 0.3287 1939TIP3 H176716 0.825 6.938 5.689 1.6810 -1.1178 -1.8916 1939TIP3 H276717 0.861 7.046 5.589 -2.2983 0.2992 -1.9594 1940TIP3 OH276718 6.861 3.670 0.382 -0.2744 0.5034 0.1133 1940TIP3 H176719 6.855 3.765 0.379 0.2465 0.5244 -1.6826 1940TIP3 H276720 6.773 3.640 0.359 -0.0789 0.5793 -0.7666 1941TIP3 OH276721 9.703 8.821 0.419 -0.0567 0.0443 0.3002 1941TIP3 H176722 9.753 8.839 0.499 -0.2195 0.8171 0.2413 1941TIP3 H276723 9.622 8.780 0.450 -0.2825 0.6844 0.5712 1942TIP3 OH276724 9.350 3.167 2.839 0.1099 0.3600 -0.3147 1942TIP3 H176725 9.284 3.143 2.904 -0.9273 -0.4169 -1.5900 1942TIP3 H276726 9.305 3.157 2.755 1.6395 0.5402 -1.1928 1943TIP3 OH276727 3.163 0.229 0.308 0.1197 0.5353 -0.2867 1943TIP3 H176728 3.100 0.278 0.361 0.9540 0.7888 0.4866 1943TIP3 H276729 3.180 0.150 0.359 0.8414 0.7299 -0.2204 1944TIP3 OH276730 2.991 3.109 15.116 -0.2258 -0.1280 -0.4351 1944TIP3 H176731 2.913 3.059 15.093 -0.2222 -0.3897 0.0958 1944TIP3 H276732 2.977 3.135 15.207 0.7851 -1.1409 0.0355 1945TIP3 OH276733 9.325 2.252 12.704 0.1946 0.1599 0.2763 1945TIP3 H176734 9.397 2.291 12.754 -0.4528 -0.7541 1.9966 1945TIP3 H276735 9.323 2.161 12.732 -0.6197 -0.2230 -0.9584 1946TIP3 OH276736 8.737 8.330 0.062 0.4923 0.4866 1.0611 1946TIP3 H176737 8.643 8.348 0.049 0.3222 -0.3787 1.0195 1946TIP3 H276738 8.781 8.389 0.001 -0.0719 0.3469 0.5014 1947TIP3 OH276739 8.610 8.486 10.583 0.2352 0.1563 -0.6055 1947TIP3 H176740 8.685 8.440 10.620 -1.0131 -0.2573 1.6325 1947TIP3 H276741 8.645 8.570 10.552 1.5501 0.1791 0.8389 1948TIP3 OH276742 0.163 9.091 13.668 -0.7947 0.1119 -0.1072 1948TIP3 H176743 0.208 9.106 13.585 0.0649 1.6316 0.6003 1948TIP3 H276744 0.070 9.100 13.646 -0.6342 -0.3279 -1.0461 1949TIP3 OH276745 11.327 12.110 12.941 -0.2295 0.5783 0.0046 1949TIP3 H176746 11.330 0.029 12.855 1.4873 -0.6096 -0.5738 1949TIP3 H276747 11.269 0.042 12.993 -1.2061 1.4094 -1.8648 1950TIP3 OH276748 6.027 1.266 0.862 -0.4278 0.1840 -0.3739 1950TIP3 H176749 6.094 1.207 0.898 1.1932 0.3670 -2.8408 1950TIP3 H276750 6.003 1.226 0.778 -1.0888 1.7756 -0.9831 1951TIP3 OH276751 7.735 3.099 12.644 0.1643 0.3202 -0.3219 1951TIP3 H176752 7.830 3.095 12.646 0.1680 -0.4515 -1.3606 1951TIP3 H276753 7.714 3.130 12.556 -0.5519 -0.0589 -0.2931 1952TIP3 OH276754 4.109 3.261 12.867 -0.3825 -0.0412 0.3926 1952TIP3 H176755 4.059 3.340 12.848 0.0101 0.4110 1.1946 1952TIP3 H276756 4.043 3.193 12.878 -0.6970 0.0251 -0.9035 1953TIP3 OH276757 2.574 10.180 12.406 -0.4031 -0.1284 -0.6908 1953TIP3 H176758 2.511 10.250 12.421 1.2882 1.2155 0.4594 1953TIP3 H276759 2.524 10.111 12.363 -2.2111 1.6298 -1.5190 1954TIP3 OH276760 2.497 0.823 11.928 -0.6604 0.1515 -0.0270 1954TIP3 H176761 2.494 0.742 11.876 -1.5458 -0.7227 1.3103 1954TIP3 H276762 2.507 0.792 12.019 0.2406 1.6044 0.3964 1955TIP3 OH276763 10.334 1.024 14.528 0.3507 -0.0867 -0.1789 1955TIP3 H176764 10.335 1.095 14.464 0.7869 0.7596 0.7414 1955TIP3 H276765 10.280 1.056 14.600 -2.1304 -1.9439 -1.0721 1956TIP3 OH276766 3.998 10.132 10.317 -0.1069 0.1019 -0.0592 1956TIP3 H176767 3.968 10.127 10.227 -0.6052 -1.7244 0.1649 1956TIP3 H276768 4.064 10.201 10.317 -1.5979 1.5849 -1.3566 1957TIP3 OH276769 5.386 9.167 0.501 0.0669 0.0726 0.3517 1957TIP3 H176770 5.466 9.220 0.501 -0.1837 0.4465 0.3493 1957TIP3 H276771 5.415 9.081 0.530 0.3752 0.3502 0.8719 1958TIP3 OH276772 1.608 1.181 0.880 -0.0332 -0.3082 0.0104 1958TIP3 H176773 1.658 1.262 0.874 -2.3515 1.1203 -2.1290 1958TIP3 H276774 1.620 1.140 0.794 0.2386 -1.7253 0.6987 1959TIP3 OH276775 5.161 2.257 12.395 -0.1141 -0.1543 -0.3530 1959TIP3 H176776 5.102 2.252 12.320 -0.4648 -1.4649 -0.0147 1959TIP3 H276777 5.207 2.341 12.384 0.1117 -0.4741 -2.2215 1960TIP3 OH276778 3.502 11.510 4.556 -0.2251 -1.1116 0.0472 1960TIP3 H176779 3.472 11.516 4.465 0.5465 0.0641 -0.1587 1960TIP3 H276780 3.459 11.583 4.601 1.7814 0.2949 -0.1434 1961TIP3 OH276781 10.888 11.344 13.069 0.2145 -0.4529 0.0062 1961TIP3 H176782 10.904 11.389 13.152 -2.3625 -0.3167 0.4847 1961TIP3 H276783 10.809 11.293 13.083 -0.1955 -0.5774 -2.3009 1962TIP3 OH276784 2.143 0.830 13.347 -0.1911 0.4362 0.0441 1962TIP3 H176785 2.065 0.877 13.317 0.2311 1.8780 1.0948 1962TIP3 H276786 2.215 0.892 13.333 0.5930 -0.4196 0.1994 1963TIP3 OH276787 3.080 0.715 9.782 0.0314 -0.0781 -0.0637 1963TIP3 H176788 3.097 0.808 9.798 0.7119 -0.1842 -0.1389 1963TIP3 H276789 3.167 0.676 9.773 -0.0613 0.2447 -5.7084 1964TIP3 OH276790 8.957 9.628 14.159 0.2582 0.2835 0.0198 1964TIP3 H176791 9.012 9.644 14.082 0.2749 -1.5345 -0.3953 1964TIP3 H276792 9.015 9.644 14.233 0.9705 -0.2738 -0.3974 1965TIP3 OH276793 9.993 2.683 9.087 0.0316 -0.2876 0.4428 1965TIP3 H176794 10.073 2.717 9.128 -0.9161 2.8430 -0.0782 1965TIP3 H276795 9.922 2.716 9.142 -1.0369 -1.0701 -0.4212 1966TIP3 OH276796 1.617 7.628 13.819 0.3535 -0.0684 -0.3489 1966TIP3 H176797 1.534 7.583 13.803 0.3266 0.4041 -1.6544 1966TIP3 H276798 1.659 7.631 13.733 2.0337 -0.8742 0.3900 1967TIP3 OH276799 10.994 9.119 14.905 -0.2511 -0.0450 0.3870 1967TIP3 H176800 11.074 9.114 14.852 -1.0540 0.0515 -0.8754 1967TIP3 H276801 10.936 9.176 14.855 -0.2424 1.9355 2.4860 1968TIP3 OH276802 5.170 0.749 0.422 -0.3347 -0.1403 0.1486 1968TIP3 H176803 5.148 0.662 0.456 0.3283 0.2282 1.6066 1968TIP3 H276804 5.186 0.735 0.328 3.0100 -2.2936 0.8572 1969TIP3 OH276805 4.631 2.160 0.877 0.2960 0.4595 -0.5864 1969TIP3 H176806 4.673 2.153 0.963 4.0975 0.0115 -2.2991 1969TIP3 H276807 4.626 2.253 0.859 -1.2971 0.6022 0.3629 1970TIP3 OH276808 1.764 1.283 0.620 -0.4047 0.2143 0.1173 1970TIP3 H176809 1.806 1.243 0.696 2.0352 2.3772 0.0432 1970TIP3 H276810 1.764 1.214 0.554 -2.6224 -1.7353 1.9742 1971TIP3 OH276811 7.444 11.160 14.322 0.2750 0.2334 -0.2361 1971TIP3 H176812 7.387 11.093 14.361 -0.3676 1.5815 1.2681 1971TIP3 H276813 7.390 11.202 14.255 -0.4649 1.3007 0.9750 1972TIP3 OH276814 2.963 3.061 10.903 0.2541 0.0494 -0.9789 1972TIP3 H176815 2.973 2.972 10.868 -1.5608 -0.1320 -1.1023 1972TIP3 H276816 3.005 3.117 10.838 1.6513 -0.7129 -0.7735 1973TIP3 OH276817 11.812 5.621 12.998 0.9659 -0.6921 -0.1913 1973TIP3 H176818 11.726 5.653 12.970 0.4845 -0.1845 1.7314 1973TIP3 H276819 11.793 5.555 13.065 2.0714 0.1296 0.9815 1974TIP3 OH276820 3.759 8.021 1.035 -0.2793 -0.1241 0.3716 1974TIP3 H176821 3.796 8.107 1.057 0.9084 -0.4383 -0.2481 1974TIP3 H276822 3.774 7.967 1.112 -1.5272 0.3551 0.9700 1975TIP3 OH276823 2.216 7.518 12.701 -0.2345 -0.2513 0.3121 1975TIP3 H176824 2.225 7.495 12.609 -0.2222 -1.2961 0.5554 1975TIP3 H276825 2.302 7.499 12.739 0.6956 2.8263 0.0500 1976TIP3 OH276826 7.643 8.336 1.907 0.3702 0.2118 -0.4707 1976TIP3 H176827 7.693 8.280 1.968 -0.6841 -0.7343 -0.4347 1976TIP3 H276828 7.668 8.306 1.820 2.1337 1.7899 -0.5671 1977TIP3 OH276829 5.546 3.130 9.026 0.4859 -0.4060 0.3704 1977TIP3 H176830 5.451 3.140 9.023 0.7370 2.6625 -0.4692 1977TIP3 H276831 5.570 3.162 9.113 0.9374 2.0295 -0.5751 1978TIP3 OH276832 7.799 9.429 9.309 -0.2057 0.1384 0.0641 1978TIP3 H176833 7.741 9.505 9.301 -2.3170 -0.9684 3.0688 1978TIP3 H276834 7.776 9.374 9.234 -2.2891 0.2616 0.5457 1979TIP3 OH276835 1.291 7.366 2.338 -0.1499 0.2154 -0.4974 1979TIP3 H176836 1.229 7.422 2.291 1.0102 0.7807 -1.3750 1979TIP3 H276837 1.335 7.426 2.399 -0.1044 -0.0961 -0.2204 1980TIP3 OH276838 2.519 1.269 12.401 0.2115 0.0537 -0.0700 1980TIP3 H176839 2.605 1.264 12.362 -1.1399 0.5949 -3.4398 1980TIP3 H276840 2.475 1.188 12.375 -1.1840 1.0218 -0.8408 1981TIP3 OH276841 1.939 1.449 0.317 0.4843 0.6003 0.0378 1981TIP3 H176842 1.874 1.405 0.263 -1.1625 2.2317 0.5743 1981TIP3 H276843 1.990 1.502 0.255 -0.2882 1.1552 -0.1362 1982TIP3 OH276844 0.219 11.589 2.185 0.6408 -0.7458 -0.2757 1982TIP3 H176845 0.186 11.499 2.187 2.1207 -1.4409 -2.7000 1982TIP3 H276846 0.245 11.603 2.093 -0.3954 2.4898 -0.2084 1983TIP3 OH276847 7.412 3.446 5.177 0.7034 0.0153 0.1216 1983TIP3 H176848 7.506 3.456 5.163 0.8447 -1.2867 -0.0536 1983TIP3 H276849 7.379 3.411 5.094 -0.4129 2.7880 -0.7291 1984TIP3 OH276850 10.303 0.479 1.904 0.2458 -0.3234 -0.1136 1984TIP3 H176851 10.370 0.422 1.867 -0.3067 -0.4366 -0.9631 1984TIP3 H276852 10.326 0.567 1.873 -1.5535 -0.6951 -2.8718 1985TIP3 OH276853 2.452 9.595 13.410 -0.1839 -0.4079 -0.2431 1985TIP3 H176854 2.451 9.600 13.314 -0.2025 -1.2303 -0.2905 1985TIP3 H276855 2.528 9.541 13.431 0.0402 0.0828 0.2287 1986TIP3 OH276856 0.055 10.820 10.873 -0.4641 0.0970 -0.0108 1986TIP3 H176857 0.011 10.902 10.848 -1.3899 -0.3027 0.2524 1986TIP3 H276858 12.121 10.782 10.939 -0.8170 -1.4895 -1.1786 1987TIP3 OH276859 10.144 9.021 13.694 0.3352 0.4742 0.2916 1987TIP3 H176860 10.069 9.010 13.751 1.2292 -0.7373 1.2651 1987TIP3 H276861 10.118 8.981 13.611 -0.4144 0.9119 0.3065 1988TIP3 OH276862 5.061 1.959 14.199 0.0753 0.4698 0.0418 1988TIP3 H176863 5.143 1.976 14.153 1.5974 0.9065 2.6976 1988TIP3 H276864 5.049 2.035 14.256 -2.3991 0.5714 -0.5120 1989TIP3 OH276865 3.550 1.418 10.993 -0.5945 0.1694 -0.2973 1989TIP3 H176866 3.558 1.511 11.014 -1.1064 0.5103 -1.5100 1989TIP3 H276867 3.457 1.398 11.003 -0.5441 -0.1178 -0.3895 1990TIP3 OH276868 11.932 11.299 0.683 0.1613 0.0651 -0.6405 1990TIP3 H176869 11.908 11.364 0.748 -1.7487 -0.1509 -1.0602 1990TIP3 H276870 11.987 11.236 0.730 -0.2931 0.4895 0.4857 1991TIP3 OH276871 1.452 3.410 10.953 0.3434 0.4278 -0.1290 1991TIP3 H176872 1.426 3.402 10.861 0.1820 1.7111 -0.2173 1991TIP3 H276873 1.375 3.384 11.002 -0.4970 2.2751 -0.3890 1992TIP3 OH276874 7.342 12.087 2.417 0.0030 -0.1767 0.3757 1992TIP3 H176875 7.254 12.121 2.400 0.6401 2.0221 1.2147 1992TIP3 H276876 7.353 12.017 2.352 -1.6826 0.7167 -0.9674 1993TIP3 OH276877 9.370 9.132 3.183 -0.2504 0.7419 -0.0861 1993TIP3 H176878 9.431 9.196 3.147 0.0569 0.7490 0.4249 1993TIP3 H276879 9.352 9.163 3.272 1.7922 -1.1112 1.0772 1994TIP3 OH276880 8.990 1.010 2.745 0.2413 -0.1556 -0.1711 1994TIP3 H176881 9.059 1.069 2.715 -0.9772 2.0080 1.0393 1994TIP3 H276882 8.923 1.068 2.782 -2.5104 -2.0979 -1.7849 1995TIP3 OH276883 5.087 10.872 11.486 -0.1267 -0.5042 -0.2982 1995TIP3 H176884 5.138 10.940 11.530 -0.7469 -1.1593 1.5016 1995TIP3 H276885 5.023 10.921 11.434 1.8807 0.3238 -2.1459 1996TIP3 OH276886 10.469 9.190 8.969 0.0145 -0.1284 0.2971 1996TIP3 H176887 10.417 9.145 8.903 -1.3400 1.8102 -0.0517 1996TIP3 H276888 10.463 9.283 8.945 2.4939 0.3139 1.0820 1997TIP3 OH276889 11.104 11.906 15.395 0.7230 -0.0266 0.1092 1997TIP3 H176890 11.114 11.848 15.320 0.4549 0.3735 -0.2374 1997TIP3 H276891 11.111 11.994 15.359 -3.8980 0.4412 -0.2356 1998TIP3 OH276892 1.481 8.557 1.238 -0.1241 -0.1195 -0.4486 1998TIP3 H176893 1.550 8.588 1.179 0.2884 -0.0885 0.0410 1998TIP3 H276894 1.438 8.637 1.268 -0.1252 -0.1176 -0.4556 1999TIP3 OH276895 2.911 7.924 12.781 -0.2430 0.0217 -0.3059 1999TIP3 H176896 2.883 7.992 12.718 3.0137 0.7717 -1.1527 1999TIP3 H276897 2.913 7.844 12.729 -0.9848 -0.0823 -0.1799 2000TIP3 OH276898 0.540 6.165 12.475 0.9578 -0.2600 -0.4854 2000TIP3 H176899 0.485 6.180 12.552 -0.3506 1.1530 -1.6220 2000TIP3 H276900 0.598 6.241 12.473 -0.3710 0.7921 -1.9329 2001TIP3 OH276901 0.220 3.876 13.347 -0.7079 0.2982 -0.0590 2001TIP3 H176902 0.132 3.911 13.360 -0.7435 0.4828 -0.7670 2001TIP3 H276903 0.242 3.899 13.257 -0.2058 -0.3518 -0.1069 2002TIP3 OH276904 6.128 5.641 13.379 -0.4729 -0.1230 -0.3882 2002TIP3 H176905 6.206 5.691 13.403 -1.3506 0.3345 1.7295 2002TIP3 H276906 6.073 5.704 13.331 -1.5370 1.0491 2.1921 2003TIP3 OH276907 5.551 4.816 14.293 -0.4640 -0.0833 0.7013 2003TIP3 H176908 5.540 4.909 14.278 -0.6715 -0.2936 -0.5343 2003TIP3 H276909 5.631 4.793 14.245 -0.0770 -0.4353 1.4882 2004TIP3 OH276910 3.689 9.942 14.885 0.5766 -0.6220 -0.1297 2004TIP3 H176911 3.631 9.886 14.936 0.6721 0.5888 1.3484 2004TIP3 H276912 3.644 9.952 14.801 -0.6594 -0.8559 0.4779 2005TIP3 OH276913 10.488 1.959 12.131 -0.3453 -0.8947 -0.3164 2005TIP3 H176914 10.429 1.952 12.206 -0.3971 -1.1530 -0.3806 2005TIP3 H276915 10.545 1.883 12.138 1.0169 0.1733 0.6250 2006TIP3 OH276916 4.942 0.415 15.087 0.2530 0.9196 -0.2937 2006TIP3 H176917 4.929 0.321 15.071 -0.7986 1.2534 -1.5414 2006TIP3 H276918 4.854 0.452 15.082 0.7489 2.0878 -0.5225 2007TIP3 OH276919 8.915 0.415 1.610 0.1517 -0.0206 0.4597 2007TIP3 H176920 8.925 0.399 1.516 -0.1161 -2.2602 0.7757 2007TIP3 H276921 9.002 0.443 1.639 -0.3641 3.4650 -0.8608 2008TIP3 OH276922 7.826 10.745 3.643 -0.3342 0.5505 -0.2910 2008TIP3 H176923 7.770 10.814 3.677 -0.8024 0.5717 -1.0822 2008TIP3 H276924 7.765 10.679 3.609 0.1122 0.2583 -0.5359 2009TIP3 OH276925 1.672 6.770 11.940 -0.2723 0.0937 -0.3854 2009TIP3 H176926 1.596 6.714 11.951 0.0111 -0.7969 -2.4197 2009TIP3 H276927 1.737 6.737 12.001 -0.4075 -1.2838 -0.9618 2010TIP3 OH276928 5.188 8.840 0.526 0.6543 -0.2451 -0.0054 2010TIP3 H176929 5.104 8.794 0.521 0.9213 -0.7939 0.4922 2010TIP3 H276930 5.188 8.882 0.612 0.0144 1.5061 -0.7936 2011TIP3 OH276931 3.723 4.627 12.366 -0.2630 -0.4660 0.6589 2011TIP3 H176932 3.782 4.563 12.405 -0.1144 -0.3502 0.6241 2011TIP3 H276933 3.700 4.685 12.439 1.8591 1.1687 0.1173 2012TIP3 OH276934 2.557 2.709 5.189 0.2802 0.4308 0.8079 2012TIP3 H176935 2.464 2.689 5.177 1.0557 -3.1335 -0.3925 2012TIP3 H276936 2.593 2.632 5.234 2.8817 1.0819 0.0190 2013TIP3 OH276937 5.327 9.628 3.964 -0.1080 -0.0629 -0.1671 2013TIP3 H176938 5.295 9.704 3.915 -1.3422 -0.0772 0.5764 2013TIP3 H276939 5.420 9.621 3.939 0.1764 1.9837 0.1222 2014TIP3 OH276940 11.380 10.032 9.890 -0.1205 0.2669 -0.3086 2014TIP3 H176941 11.327 10.073 9.822 -0.0712 1.4278 0.3375 2014TIP3 H276942 11.467 10.070 9.881 -0.4953 1.6566 1.3747 2015TIP3 OH276943 0.041 7.798 12.240 -0.0880 0.1467 0.3472 2015TIP3 H176944 0.063 7.886 12.271 -0.9320 0.6531 -0.4352 2015TIP3 H276945 12.084 7.810 12.190 -0.5216 -1.1700 0.6940 2016TIP3 OH276946 10.493 3.164 4.402 -0.5696 -0.2482 0.0777 2016TIP3 H176947 10.465 3.140 4.314 -2.0214 1.0045 0.1611 2016TIP3 H276948 10.464 3.091 4.457 1.3883 -1.6058 -0.5859 2017TIP3 OH276949 8.739 1.748 11.972 0.5735 -0.5614 0.2922 2017TIP3 H176950 8.820 1.705 11.946 0.8361 0.0046 0.1664 2017TIP3 H276951 8.722 1.714 12.060 1.8033 0.5041 0.9724 2018TIP3 OH276952 6.235 4.467 4.236 -0.1037 -0.0577 0.0572 2018TIP3 H176953 6.272 4.421 4.312 -0.1835 -1.1231 -0.5358 2018TIP3 H276954 6.147 4.492 4.264 -1.0139 -2.4710 -0.4134 2019TIP3 OH276955 1.551 2.393 1.626 0.3006 -0.3900 -0.1209 2019TIP3 H176956 1.572 2.316 1.573 1.4108 0.4274 -0.9313 2019TIP3 H276957 1.546 2.465 1.562 0.6815 0.4507 0.7691 2020TIP3 OH276958 8.692 11.955 2.668 0.2306 -0.1809 0.3262 2020TIP3 H176959 8.777 11.992 2.691 -0.8760 1.7789 1.5566 2020TIP3 H276960 8.703 11.921 2.580 2.9151 -2.1240 1.2908 2021TIP3 OH276961 4.162 10.853 5.446 -0.5457 0.2249 -0.2768 2021TIP3 H176962 4.235 10.910 5.469 -1.1197 0.9004 -0.0684 2021TIP3 H276963 4.176 10.774 5.498 -0.7737 0.9561 0.9589 2022TIP3 OH276964 2.808 9.512 14.056 0.0011 -0.2676 -0.1505 2022TIP3 H176965 2.733 9.505 13.997 0.6613 -1.0594 -0.9049 2022TIP3 H276966 2.771 9.493 14.143 -0.8641 0.3548 -0.3617 2023TIP3 OH276967 11.583 0.016 12.370 -0.0479 -0.5798 -0.1426 2023TIP3 H176968 11.621 12.053 12.357 0.2949 -0.5539 0.6604 2023TIP3 H276969 11.641 0.059 12.432 0.0446 0.4004 -0.8755 2024TIP3 OH276970 6.230 9.953 0.201 -0.5869 0.4814 -0.1523 2024TIP3 H176971 6.324 9.941 0.214 -0.5784 -0.5996 -1.0097 2024TIP3 H276972 6.197 9.864 0.186 -1.5114 1.0018 -1.3075 2025TIP3 OH276973 1.060 10.841 11.290 0.4424 -1.0336 -0.2738 2025TIP3 H176974 1.051 10.934 11.266 1.0426 -1.1292 -0.9169 2025TIP3 H276975 1.123 10.841 11.362 1.6688 -1.0385 -1.2867 2026TIP3 OH276976 2.015 9.452 2.015 -0.6305 -0.6742 -0.2187 2026TIP3 H176977 2.023 9.545 2.033 0.9530 -0.9266 0.5932 2026TIP3 H276978 1.933 9.443 1.967 -0.9166 1.0958 -0.1087 2027TIP3 OH276979 3.376 10.965 1.872 -0.0365 -0.2024 0.6612 2027TIP3 H176980 3.287 10.943 1.843 -0.0397 1.7687 -1.0770 2027TIP3 H276981 3.422 10.881 1.873 -1.5232 -1.0705 0.1444 2028TIP3 OH276982 4.804 1.467 12.527 -0.1353 -0.4356 0.9748 2028TIP3 H176983 4.824 1.561 12.534 1.5621 -0.6838 0.0076 2028TIP3 H276984 4.728 1.455 12.583 -0.4466 1.5406 1.0641 2029TIP3 OH276985 9.304 4.018 15.220 -0.4154 -0.0102 0.0729 2029TIP3 H176986 9.396 4.044 15.226 -0.4977 0.2896 0.0466 2029TIP3 H276987 9.273 4.062 15.141 -0.0433 -1.7555 -1.0954 2030TIP3 OH276988 0.615 8.201 11.432 -0.5380 -0.2410 0.6733 2030TIP3 H176989 0.521 8.210 11.420 -0.4605 -1.2537 -0.9811 2030TIP3 H276990 0.624 8.141 11.506 -1.2183 -0.9820 0.1703 2031TIP3 OH276991 5.645 0.820 10.976 -0.1578 -0.2288 0.0220 2031TIP3 H176992 5.638 0.769 11.057 -0.5091 -2.3431 -1.2752 2031TIP3 H276993 5.618 0.760 10.907 -1.0422 1.8846 -1.5745 2032TIP3 OH276994 11.311 0.013 4.579 0.2103 0.3760 0.0618 2032TIP3 H176995 11.345 0.074 4.513 1.7445 0.1362 0.6123 2032TIP3 H276996 11.310 0.063 4.660 -2.6346 0.9986 -0.2299 2033TIP3 OH276997 11.866 9.580 12.325 0.6077 0.3938 0.0979 2033TIP3 H176998 11.841 9.487 12.324 -0.1198 0.5865 -0.1058 2033TIP3 H276999 11.919 9.589 12.404 1.1256 -0.3096 -0.1623 2034TIP3 OH277000 1.780 11.446 4.981 -0.1374 -0.4872 0.2461 2034TIP3 H177001 1.721 11.448 4.906 0.6406 -1.0635 -0.3897 2034TIP3 H277002 1.790 11.538 5.006 0.0400 -0.2352 -0.7094 2035TIP3 OH277003 5.151 1.890 11.490 0.5625 0.3225 0.1009 2035TIP3 H177004 5.244 1.896 11.514 0.4117 1.7323 0.4075 2035TIP3 H277005 5.145 1.936 11.406 0.0654 0.6479 0.3101 2036TIP3 OH277006 6.296 11.482 14.748 0.0837 0.0740 -0.1817 2036TIP3 H177007 6.293 11.576 14.726 0.6259 0.3510 0.8603 2036TIP3 H277008 6.389 11.460 14.743 0.3571 0.3185 2.3479 2037TIP3 OH277009 0.588 10.706 12.968 -0.5243 0.1666 -0.0119 2037TIP3 H177010 0.644 10.739 13.038 -0.7080 -1.4088 0.9075 2037TIP3 H277011 0.610 10.614 12.960 -1.5243 -0.0074 -1.0669 2038TIP3 OH277012 0.581 5.292 4.811 0.7529 -0.2815 -0.7396 2038TIP3 H177013 0.623 5.345 4.742 -0.3526 0.7019 -0.6893 2038TIP3 H277014 0.508 5.250 4.767 0.8873 -0.7898 -0.4795 2039TIP3 OH277015 9.243 5.280 1.481 0.1981 -0.3913 0.5966 2039TIP3 H177016 9.215 5.368 1.457 -1.3334 -0.6961 1.1232 2039TIP3 H277017 9.336 5.277 1.459 -0.3038 0.4831 -1.9250 2040TIP3 OH277018 11.412 1.953 12.872 0.1844 0.3151 -0.0613 2040TIP3 H177019 11.466 1.952 12.793 -0.0950 0.0952 -0.2506 2040TIP3 H277020 11.324 1.932 12.841 -0.5087 2.9522 -0.1200 2041TIP3 OH277021 11.697 11.915 11.787 -0.3107 -0.3143 0.0497 2041TIP3 H177022 11.761 11.967 11.738 -0.4708 0.4737 0.6536 2041TIP3 H277023 11.750 11.858 11.843 -0.1282 -0.2495 -0.0572 2042TIP3 OH277024 11.433 11.715 15.352 0.1202 0.1627 -0.2071 2042TIP3 H177025 11.494 11.764 15.408 -0.8530 -0.1134 1.1362 2042TIP3 H277026 11.391 11.653 15.411 0.7263 -1.7699 -1.7076 2043TIP3 OH277027 1.246 11.762 12.201 -0.3260 0.0385 0.1011 2043TIP3 H177028 1.183 11.803 12.260 -0.0138 -0.1225 0.5534 2043TIP3 H277029 1.331 11.791 12.234 -0.1115 -0.7622 0.2657 2044TIP3 OH277030 9.124 10.957 4.767 -0.0390 -0.3411 -0.1605 2044TIP3 H177031 9.097 11.030 4.823 -0.3896 -1.0957 0.6727 2044TIP3 H277032 9.219 10.950 4.782 0.1112 0.3583 -0.7489 2045TIP3 OH277033 0.654 2.200 15.230 0.2609 0.5538 -0.3199 2045TIP3 H177034 0.636 2.254 15.307 -0.5700 -0.2020 0.0267 2045TIP3 H277035 0.688 2.262 15.165 0.0562 1.3573 0.3260 2046TIP3 OH277036 5.470 10.773 0.387 0.7465 -0.0003 0.1146 2046TIP3 H177037 5.420 10.712 0.442 -0.3132 -0.3726 -1.1881 2046TIP3 H277038 5.403 10.814 0.330 1.4926 2.0319 0.6154 2047TIP3 OH277039 8.126 11.918 2.537 0.2297 -0.8161 0.1938 2047TIP3 H177040 8.160 12.007 2.547 1.4429 -1.3631 1.1929 2047TIP3 H277041 8.189 11.863 2.584 -0.3576 -2.2339 -0.6227 2048TIP3 OH277042 10.544 1.361 10.117 -0.1951 0.3525 -0.3625 2048TIP3 H177043 10.529 1.447 10.079 1.2479 0.6023 -0.4308 2048TIP3 H277044 10.563 1.305 10.041 1.1152 0.5000 -0.1673 2049TIP3 OH277045 7.985 3.249 1.288 -0.6435 0.1555 -0.5493 2049TIP3 H177046 8.058 3.207 1.334 -0.2789 1.1559 -0.2031 2049TIP3 H277047 7.968 3.191 1.214 0.8869 0.1925 -0.9703 2050TIP3 OH277048 9.646 4.789 3.326 -0.7175 -0.1901 0.2054 2050TIP3 H177049 9.740 4.791 3.345 -0.5933 0.7505 -0.4374 2050TIP3 H277050 9.614 4.712 3.373 0.4870 -0.8973 -0.0771 2051TIP3 OH277051 1.442 7.669 3.304 -0.4606 0.2005 0.2334 2051TIP3 H177052 1.355 7.668 3.345 -0.0066 0.0209 1.1971 2051TIP3 H277053 1.491 7.736 3.352 0.5292 -1.0036 0.9535 2052TIP3 OH277054 7.509 2.861 15.322 -0.5302 0.1882 0.1139 2052TIP3 H177055 7.539 2.851 15.413 -2.4834 -0.2400 0.7573 2052TIP3 H277056 7.414 2.869 15.329 -0.5867 1.8190 -1.7976 2053TIP3 OH277057 2.097 8.836 6.096 0.2061 -0.1724 0.4631 2053TIP3 H177058 2.148 8.907 6.059 1.8441 -1.3367 0.3870 2053TIP3 H277059 2.114 8.840 6.190 -1.2479 0.6978 0.7129 2054TIP3 OH277060 5.143 2.058 10.902 -0.4858 -0.1165 -0.1791 2054TIP3 H177061 5.066 2.013 10.869 -1.3371 0.9759 0.2457 2054TIP3 H277062 5.116 2.094 10.986 1.4322 -2.2983 1.5072 2055TIP3 OH277063 7.262 2.381 14.112 -0.3810 0.4903 0.1025 2055TIP3 H177064 7.199 2.441 14.151 0.0754 0.3851 1.0408 2055TIP3 H277065 7.320 2.357 14.185 0.0806 -0.2538 -0.4956 2056TIP3 OH277066 3.964 11.504 5.085 -0.0564 -0.0106 -0.4550 2056TIP3 H177067 4.039 11.527 5.141 0.6995 1.6214 -2.0437 2056TIP3 H277068 3.979 11.413 5.060 0.7279 -0.0828 0.2446 2057TIP3 OH277069 3.382 8.798 13.454 -0.7869 -0.1602 -0.1080 2057TIP3 H177070 3.417 8.801 13.364 -1.0559 0.9677 -0.1904 2057TIP3 H277071 3.399 8.885 13.489 -0.6118 -0.6154 0.9855 2058TIP3 OH277072 10.798 6.032 1.823 0.2928 -0.5062 0.6520 2058TIP3 H177073 10.861 6.103 1.808 1.3090 -1.2451 1.2809 2058TIP3 H277074 10.838 5.979 1.893 -1.6437 -0.2667 2.0279 2059TIP3 OH277075 1.907 6.152 0.432 0.4674 -0.2652 -0.4924 2059TIP3 H177076 1.956 6.223 0.475 -0.3334 -0.1476 0.2449 2059TIP3 H277077 1.961 6.130 0.356 1.0421 0.7141 -0.3979 2060TIP3 OH277078 5.973 5.085 1.077 -0.1488 -0.3918 0.3977 2060TIP3 H177079 5.880 5.108 1.074 -0.0084 0.6098 2.2639 2060TIP3 H277080 6.012 5.137 1.006 -1.1827 -2.0693 -1.5045 2061TIP3 OH277081 4.318 1.699 12.144 0.4188 -0.4151 0.1321 2061TIP3 H177082 4.395 1.746 12.113 0.6812 -0.6770 0.3938 2061TIP3 H277083 4.343 1.607 12.140 0.8353 -0.4169 2.1509 2062TIP3 OH277084 3.536 1.116 12.824 -0.2060 -0.2245 0.2929 2062TIP3 H177085 3.516 1.198 12.868 1.2911 0.3369 -0.0318 2062TIP3 H277086 3.555 1.141 12.733 1.1396 -0.8117 0.4017 2063TIP3 OH277087 9.948 6.540 14.010 0.1043 0.1954 0.0673 2063TIP3 H177088 9.929 6.468 14.071 -0.1157 -0.9379 -1.2965 2063TIP3 H277089 9.866 6.552 13.961 0.7646 -0.0665 -1.1473 2064TIP3 OH277090 1.418 11.671 11.786 0.0859 -0.5413 0.3420 2064TIP3 H177091 1.474 11.618 11.842 -0.8754 -1.5901 0.3284 2064TIP3 H277092 1.460 11.667 11.700 0.0387 -1.2605 0.3470 2065TIP3 OH277093 3.346 9.507 0.366 0.8063 -0.3633 -0.1178 2065TIP3 H177094 3.418 9.569 0.374 0.3780 0.1237 0.0395 2065TIP3 H277095 3.346 9.480 0.275 1.1294 -0.2930 -0.1376 2066TIP3 OH277096 3.769 2.017 14.246 0.3792 -0.0393 -0.0834 2066TIP3 H177097 3.694 1.975 14.202 -0.0938 0.2870 0.4122 2066TIP3 H277098 3.845 1.987 14.195 -0.1693 0.4692 -1.2418 2067TIP3 OH277099 5.658 9.102 5.271 -0.4012 0.0204 -0.3493 2067TIP3 H177100 5.668 9.007 5.268 1.7915 0.0535 2.3304 2067TIP3 H277101 5.734 9.136 5.225 1.6569 0.3535 3.0013 2068TIP3 OH277102 11.200 6.835 5.485 -0.2262 -0.6642 0.3026 2068TIP3 H177103 11.199 6.826 5.390 0.3793 0.3332 0.1897 2068TIP3 H277104 11.221 6.747 5.517 -0.4215 -1.0033 -0.4831 2069TIP3 OH277105 7.640 6.254 13.068 -0.0256 0.3584 -0.1585 2069TIP3 H177106 7.603 6.256 13.156 0.2468 -0.0590 -0.0328 2069TIP3 H277107 7.729 6.289 13.079 1.0557 -2.2342 0.2575 2070TIP3 OH277108 8.245 10.213 13.311 0.2650 -0.6752 -0.6983 2070TIP3 H177109 8.222 10.303 13.333 -0.8414 -0.8146 -1.2063 2070TIP3 H277110 8.299 10.221 13.232 4.6859 -0.1404 2.0567 2071TIP3 OH277111 8.348 4.470 13.929 0.0416 0.2840 0.6247 2071TIP3 H177112 8.387 4.476 14.016 -0.1565 4.0947 0.6514 2071TIP3 H277113 8.270 4.416 13.941 -0.0118 0.7486 2.8437 2072TIP3 OH277114 3.744 11.763 2.601 -0.0886 0.2826 0.2982 2072TIP3 H177115 3.721 11.750 2.693 -1.0717 1.8978 0.3214 2072TIP3 H277116 3.776 11.678 2.572 1.5612 0.0522 2.4835 2073TIP3 OH277117 5.309 3.257 11.372 -0.2245 -0.3811 -0.1561 2073TIP3 H177118 5.393 3.236 11.330 0.6207 0.6271 0.9488 2073TIP3 H277119 5.246 3.258 11.300 0.3083 -3.0580 -0.7608 2074TIP3 OH277120 10.106 9.497 2.148 0.0389 0.4928 -0.3895 2074TIP3 H177121 10.075 9.580 2.185 -0.0834 0.5333 -0.5816 2074TIP3 H277122 10.027 9.455 2.114 0.1840 0.5550 -0.8047 2075TIP3 OH277123 3.851 6.883 12.439 0.3652 0.0812 0.3953 2075TIP3 H177124 3.803 6.818 12.387 -1.7653 1.8323 0.0531 2075TIP3 H277125 3.877 6.836 12.518 -2.0175 -0.9468 0.6403 2076TIP3 OH277126 11.054 6.393 2.266 -0.1848 0.2371 0.3050 2076TIP3 H177127 11.119 6.421 2.202 1.3210 -3.0361 0.1833 2076TIP3 H277128 10.984 6.458 2.260 0.4450 0.8018 -3.7351 2077TIP3 OH277129 11.538 6.934 14.843 -0.1768 -0.1325 -0.3190 2077TIP3 H177130 11.492 6.852 14.856 0.3847 -0.5752 -1.0769 2077TIP3 H277131 11.603 6.916 14.775 2.3384 -0.0140 1.8982 2078TIP3 OH277132 4.128 11.698 2.778 0.4906 0.4451 0.0603 2078TIP3 H177133 4.182 11.777 2.776 -1.2973 1.6947 -0.6615 2078TIP3 H277134 4.140 11.659 2.692 -0.7642 1.4570 -0.5958 2079TIP3 OH277135 6.338 8.725 0.567 0.5614 0.4339 -0.0577 2079TIP3 H177136 6.280 8.659 0.528 -2.0493 1.7839 1.2622 2079TIP3 H277137 6.345 8.793 0.501 -0.0183 0.6171 0.0660 2080TIP3 OH277138 4.713 1.523 14.522 -0.7473 0.2566 0.0717 2080TIP3 H177139 4.641 1.471 14.487 -0.4482 -0.8073 0.9965 2080TIP3 H277140 4.792 1.476 14.495 -0.3701 1.4497 -0.9959 2081TIP3 OH277141 8.589 1.533 1.969 -0.3970 -0.1690 0.6274 2081TIP3 H177142 8.645 1.592 1.917 -1.1891 0.4231 0.4258 2081TIP3 H277143 8.629 1.532 2.056 -0.1510 0.3658 0.5259 2082TIP3 OH277144 1.298 10.675 5.087 0.6916 0.2553 0.4204 2082TIP3 H177145 1.361 10.620 5.134 0.5115 -0.4145 -0.1019 2082TIP3 H277146 1.328 10.672 4.996 -0.7189 -0.9990 -0.0434 2083TIP3 OH277147 0.660 1.443 13.047 0.2987 -0.0223 -0.3199 2083TIP3 H177148 0.579 1.467 13.002 1.4433 0.2143 -2.4101 2083TIP3 H277149 0.669 1.349 13.032 1.0512 0.1832 -1.3132 2084TIP3 OH277150 10.254 6.539 0.431 -0.1951 -0.5852 0.2570 2084TIP3 H177151 10.277 6.614 0.376 -1.2017 -1.6830 -1.7805 2084TIP3 H277152 10.221 6.578 0.512 0.2636 1.1348 -0.3390 2085TIP3 OH277153 7.331 9.748 11.428 0.3102 -0.0654 1.0256 2085TIP3 H177154 7.319 9.814 11.497 0.3436 0.2851 0.6972 2085TIP3 H277155 7.422 9.760 11.400 -0.0756 0.6460 0.0430 2086TIP3 OH277156 7.160 2.604 15.160 -0.1917 0.3428 -0.1438 2086TIP3 H177157 7.146 2.532 15.222 0.7745 1.0722 0.9585 2086TIP3 H277158 7.244 2.584 15.119 -0.4101 0.3250 -0.5908 2087TIP3 OH277159 9.170 8.983 14.214 0.3608 0.6632 -0.1344 2087TIP3 H177160 9.207 8.932 14.143 0.2041 0.3486 0.0046 2087TIP3 H277161 9.100 8.927 14.249 0.1101 1.0220 -0.0565 2088TIP3 OH277162 6.294 9.663 14.265 0.4173 0.3129 0.7604 2088TIP3 H177163 6.220 9.687 14.209 0.3172 -0.1408 0.6885 2088TIP3 H277164 6.370 9.663 14.206 0.5582 1.2142 0.9278 2089TIP3 OH277165 0.952 7.201 0.179 -0.1989 0.5420 0.1024 2089TIP3 H177166 0.910 7.158 0.254 0.1063 0.9526 0.5131 2089TIP3 H277167 0.885 7.260 0.144 -0.0624 0.9785 0.5754 2090TIP3 OH277168 5.737 12.078 5.294 0.2112 1.0342 -0.3065 2090TIP3 H177169 5.812 12.094 5.351 0.3632 0.8180 -0.4438 2090TIP3 H277170 5.775 12.057 5.209 0.1323 -1.8501 0.2600 2091TIP3 OH277171 6.601 9.952 3.052 -0.0390 -0.0927 0.0148 2091TIP3 H177172 6.684 9.930 3.008 0.7757 -0.4399 1.6655 2091TIP3 H277173 6.624 10.024 3.111 -1.3728 1.1569 -0.9101 2092TIP3 OH277174 5.074 11.316 4.660 -0.0416 -0.1562 0.0253 2092TIP3 H177175 5.143 11.338 4.723 0.1211 0.2460 -0.2881 2092TIP3 H277176 5.118 11.267 4.591 0.3359 1.7569 -1.1603 2093TIP3 OH277177 0.938 6.229 15.159 -0.6840 -0.0186 0.5955 2093TIP3 H177178 0.878 6.161 15.189 -1.4414 0.8909 1.1914 2093TIP3 H277179 1.002 6.182 15.106 -1.5861 -1.0935 0.4137 2094TIP3 OH277180 11.841 2.988 0.856 -1.1633 0.7175 0.5054 2094TIP3 H177181 11.889 3.057 0.811 0.2727 -0.5607 -0.0221 2094TIP3 H277182 11.897 2.966 0.931 0.7421 -2.7496 -1.6555 2095TIP3 OH277183 0.946 7.760 3.927 -0.2604 0.0581 -0.5962 2095TIP3 H177184 1.013 7.697 3.902 -1.1496 -0.2435 -2.3612 2095TIP3 H277185 0.904 7.785 3.845 -2.0764 0.5227 0.4090 2096TIP3 OH277186 8.470 0.748 11.165 -0.1270 0.0373 0.4745 2096TIP3 H177187 8.416 0.742 11.245 -1.4455 -1.3169 -0.4479 2096TIP3 H277188 8.481 0.842 11.151 0.5246 0.3131 2.4780 2097TIP3 OH277189 2.008 0.385 11.498 0.1217 -0.2919 -0.2379 2097TIP3 H177190 2.073 0.427 11.553 0.7921 -1.0446 -0.4355 2097TIP3 H277191 1.955 0.457 11.464 1.2769 0.4028 -0.6326 2098TIP3 OH277192 0.491 1.479 2.109 -0.4779 -0.0460 -0.4523 2098TIP3 H177193 0.415 1.527 2.077 -0.9265 -0.3337 0.1791 2098TIP3 H277194 0.520 1.527 2.186 0.1734 0.2405 -0.8672 2099TIP3 OH277195 5.825 0.654 2.327 0.1635 -0.0928 -0.5740 2099TIP3 H177196 5.826 0.711 2.404 1.1744 -0.6439 -0.1586 2099TIP3 H277197 5.845 0.712 2.253 3.0018 -0.1421 0.0478 2100TIP3 OH277198 1.434 6.559 14.873 -0.9050 -0.5490 -0.1165 2100TIP3 H177199 1.482 6.622 14.927 3.0646 -1.5849 -2.0766 2100TIP3 H277200 1.390 6.613 14.807 0.0679 0.3342 -0.0659 2101TIP3 OH277201 2.687 9.173 4.944 0.1599 -0.1204 -0.1345 2101TIP3 H177202 2.668 9.179 5.037 2.3334 1.7077 0.2787 2101TIP3 H277203 2.600 9.168 4.902 -0.8368 -2.1261 1.9604 2102TIP3 OH277204 8.958 0.113 1.561 0.2307 0.6161 -0.0391 2102TIP3 H177205 8.943 0.172 1.487 -1.5827 -0.1795 -0.3711 2102TIP3 H277206 8.870 0.089 1.591 0.8621 1.7444 3.0964 2103TIP3 OH277207 0.744 7.746 0.038 -0.6247 0.2092 0.3102 2103TIP3 H177208 0.733 7.668 0.092 -1.5147 -0.3416 -0.6241 2103TIP3 H277209 0.810 7.721 15.434 -1.8381 -0.2334 -0.7867 2104TIP3 OH277210 6.441 1.075 0.099 0.3945 0.3012 -0.9020 2104TIP3 H177211 6.497 1.121 0.160 1.7586 0.7231 -2.3993 2104TIP3 H277212 6.426 1.137 0.027 1.1146 -1.0594 -2.2900 2105TIP3 OH277213 10.368 2.167 3.721 0.7237 -0.4798 0.5995 2105TIP3 H177214 10.283 2.197 3.755 0.4421 -1.5553 0.8692 2105TIP3 H277215 10.432 2.220 3.768 0.2785 -0.9976 1.8267 2106TIP3 OH277216 8.477 8.979 5.619 0.2065 0.5892 0.3918 2106TIP3 H177217 8.466 8.918 5.691 0.1418 -1.2368 -1.0844 2106TIP3 H277218 8.394 8.973 5.570 0.1645 1.9375 0.2660 2107TIP3 OH277219 10.442 5.516 5.783 0.2780 -0.1097 -0.3144 2107TIP3 H177220 10.522 5.542 5.828 0.0960 -0.4641 0.2368 2107TIP3 H277221 10.459 5.427 5.752 0.2809 0.0067 -0.6474 2108TIP3 OH277222 10.756 8.047 3.953 -0.3922 -0.3457 -0.7072 2108TIP3 H177223 10.744 7.955 3.974 0.3414 -0.6333 -1.5067 2108TIP3 H277224 10.838 8.071 3.997 -1.1213 0.2271 0.3940 2109TIP3 OH277225 12.060 11.793 10.601 0.0605 0.3801 0.0710 2109TIP3 H177226 11.968 11.791 10.575 0.6726 -2.3450 -2.4608 2109TIP3 H277227 12.067 11.731 10.673 -0.1229 0.8618 0.5080 2110TIP3 OH277228 0.821 7.356 5.060 0.1026 -0.3658 0.2335 2110TIP3 H177229 0.764 7.431 5.045 -0.2288 -0.6925 -0.1939 2110TIP3 H277230 0.875 7.380 5.135 0.7841 0.7406 -0.5955 2111TIP3 OH277231 9.224 6.367 14.074 0.0830 0.1353 -0.0426 2111TIP3 H177232 9.158 6.397 14.012 1.2902 1.5513 -0.7039 2111TIP3 H277233 9.307 6.373 14.026 0.7777 -1.0973 0.9270 2112TIP3 OH277234 2.160 2.773 4.534 0.4132 0.0509 -0.1681 2112TIP3 H177235 2.065 2.787 4.533 0.2380 -1.0546 0.2325 2112TIP3 H277236 2.176 2.714 4.461 0.7377 -0.1285 0.0487 2113TIP3 OH277237 4.115 3.529 5.304 -0.0047 0.2369 0.5465 2113TIP3 H177238 4.155 3.562 5.385 1.8058 -0.6568 0.0690 2113TIP3 H277239 4.186 3.533 5.240 -1.6398 1.7813 -1.2793 2114TIP3 OH277240 8.134 10.496 12.951 0.1050 -0.0006 0.6863 2114TIP3 H177241 8.046 10.474 12.919 0.7798 -0.1363 -1.1694 2114TIP3 H277242 8.124 10.584 12.988 -1.0934 -0.5605 1.7829 2115TIP3 OH277243 10.608 11.467 1.925 -0.3780 0.0688 0.0896 2115TIP3 H177244 10.613 11.486 1.831 1.0109 -0.9275 -0.0599 2115TIP3 H277245 10.545 11.395 1.931 0.3273 -0.5815 -0.2035 2116TIP3 OH277246 5.181 4.211 4.980 -0.0018 -0.6491 0.5102 2116TIP3 H177247 5.244 4.161 5.032 0.3613 -0.8879 -0.1609 2116TIP3 H277248 5.148 4.149 4.915 0.5638 0.0017 -0.4227 2117TIP3 OH277249 2.494 2.717 12.944 -0.2377 -0.2614 0.8068 2117TIP3 H177250 2.480 2.787 12.881 0.6910 0.3499 1.2693 2117TIP3 H277251 2.412 2.712 12.994 -0.9069 -0.6198 -0.2952 2118TIP3 OH277252 10.325 7.805 13.784 -0.2098 -0.1539 -0.5457 2118TIP3 H177253 10.300 7.885 13.830 -0.3888 -0.6371 0.2081 2118TIP3 H277254 10.245 7.775 13.741 -0.2731 -0.2131 -0.3886 2119TIP3 OH277255 5.254 11.414 11.574 -0.3564 -0.1824 -0.5760 2119TIP3 H177256 5.197 11.398 11.500 -1.3892 -1.3949 0.4385 2119TIP3 H277257 5.201 11.465 11.636 0.2351 0.1705 -0.3432 2120TIP3 OH277258 1.420 10.024 11.958 0.0033 -0.4876 -0.2893 2120TIP3 H177259 1.473 9.977 12.022 -2.3576 -0.2770 1.9840 2120TIP3 H277260 1.372 9.955 11.912 -1.3229 -0.5080 1.0580 2121TIP3 OH277261 4.423 7.036 10.568 0.1802 -0.5695 0.2226 2121TIP3 H177262 4.491 6.977 10.537 0.4262 -0.3607 0.3538 2121TIP3 H277263 4.375 6.986 10.634 1.6563 0.0234 1.8173 2122TIP3 OH277264 5.353 5.876 13.864 0.2254 0.0283 -0.4309 2122TIP3 H177265 5.445 5.883 13.837 -0.2789 -0.1671 -2.3079 2122TIP3 H277266 5.337 5.956 13.914 1.6329 -0.3488 0.6782 2123TIP3 OH277267 10.661 11.544 12.395 0.3935 -0.1874 0.5471 2123TIP3 H177268 10.648 11.458 12.436 -1.0524 -0.0592 0.4019 2123TIP3 H277269 10.744 11.575 12.432 1.7358 -2.2668 -0.5367 2124TIP3 OH277270 7.837 2.157 9.394 0.5140 0.4888 -0.1182 2124TIP3 H177271 7.817 2.102 9.318 -1.6760 0.0648 0.6952 2124TIP3 H277272 7.870 2.096 9.460 -1.8333 0.0598 0.7547 2125TIP3 OH277273 10.919 2.919 12.363 -0.1772 -0.1786 0.4539 2125TIP3 H177274 10.845 2.858 12.359 -1.4331 1.3390 -0.9676 2125TIP3 H277275 10.881 3.000 12.398 1.0988 0.2655 0.8680 2126TIP3 OH277276 7.286 1.173 9.521 0.2239 -0.2839 -0.2697 2126TIP3 H177277 7.212 1.162 9.580 -0.1548 1.4390 -0.3849 2126TIP3 H277278 7.247 1.175 9.433 0.1522 2.3123 -0.2412 2127TIP3 OH277279 7.040 5.550 11.916 0.1166 0.5076 -0.1555 2127TIP3 H177280 7.091 5.470 11.900 -1.1801 -0.3413 -0.2349 2127TIP3 H277281 6.950 5.525 11.895 -0.6837 1.3092 1.9803 2128TIP3 OH277282 0.630 11.869 0.373 0.5658 -0.3632 0.2705 2128TIP3 H177283 0.568 11.941 0.361 -1.5360 -1.9608 1.1148 2128TIP3 H277284 0.691 11.878 0.299 -0.2803 1.6160 -0.2493 2129TIP3 OH277285 8.029 0.307 1.794 0.4950 -0.0041 -0.0386 2129TIP3 H177286 8.049 0.375 1.858 0.7590 0.3869 -0.5259 2129TIP3 H277287 8.045 0.349 1.709 -1.3041 -0.0048 -0.4278 2130TIP3 OH277288 10.884 8.424 15.165 -0.3980 0.6865 -0.2012 2130TIP3 H177289 10.973 8.434 15.199 0.3658 -0.2605 -1.8112 2130TIP3 H277290 10.866 8.506 15.119 -0.7499 1.2547 0.9073 2131TIP3 OH277291 5.966 1.592 14.182 0.6551 0.0625 -0.6982 2131TIP3 H177292 5.892 1.532 14.189 1.3788 -1.0141 -1.8735 2131TIP3 H277293 6.027 1.562 14.249 0.3461 0.5179 -0.1994 2132TIP3 OH277294 6.485 12.019 12.284 -0.4066 0.6323 -0.0348 2132TIP3 H177295 6.448 11.976 12.361 0.7932 -0.5322 -0.0775 2132TIP3 H277296 6.575 12.040 12.310 -0.5509 1.9250 -0.4947 2133TIP3 OH277297 10.285 6.154 0.083 -0.1563 -0.1244 0.0246 2133TIP3 H177298 10.209 6.142 0.140 0.6730 -0.3743 1.1072 2133TIP3 H277299 10.310 6.246 0.097 -0.9770 0.3290 -1.2778 2134TIP3 OH277300 10.385 3.727 4.667 -0.5567 -0.3640 0.2928 2134TIP3 H177301 10.376 3.695 4.757 2.1200 0.9492 1.1071 2134TIP3 H277302 10.476 3.711 4.645 -1.0334 -0.1860 -2.0487 2135TIP3 OH277303 10.209 0.574 13.974 0.0483 -0.3211 -0.5543 2135TIP3 H177304 10.273 0.524 13.924 -0.2521 -1.0139 -0.2607 2135TIP3 H277305 10.131 0.518 13.977 -0.8622 0.8334 -1.5825 2136TIP3 OH277306 0.451 5.922 1.284 -0.2600 0.5203 0.6749 2136TIP3 H177307 0.357 5.921 1.269 -0.1852 -1.3679 0.0925 2136TIP3 H277308 0.489 5.939 1.197 -0.0362 4.1061 1.3252 2137TIP3 OH277309 4.412 6.979 10.987 -0.3389 -0.6077 0.1983 2137TIP3 H177310 4.434 6.894 10.948 -0.9028 -0.7082 0.0876 2137TIP3 H277311 4.358 6.958 11.062 0.9247 -0.4253 1.2003 2138TIP3 OH277312 10.491 7.998 3.619 -0.2765 0.0408 -0.2796 2138TIP3 H177313 10.463 8.016 3.529 -0.8343 0.9883 0.0740 2138TIP3 H277314 10.536 8.078 3.646 -1.5074 0.3900 0.8238 2139TIP3 OH277315 3.673 6.070 14.134 -0.1418 0.6149 -0.1081 2139TIP3 H177316 3.584 6.037 14.150 -0.3275 0.7321 -0.8632 2139TIP3 H277317 3.695 6.038 14.046 0.5833 0.5435 0.0937 2140TIP3 OH277318 10.280 3.664 13.380 -0.3951 0.1348 0.9307 2140TIP3 H177319 10.218 3.596 13.356 -0.6981 0.4895 0.7025 2140TIP3 H277320 10.262 3.681 13.473 -0.6361 0.2333 0.8659 2141TIP3 OH277321 5.662 11.851 3.558 -0.2190 0.3017 0.4368 2141TIP3 H177322 5.592 11.886 3.613 -0.9893 -0.1317 -0.2422 2141TIP3 H277323 5.617 11.822 3.478 0.5569 -1.1066 0.4857 2142TIP3 OH277324 5.905 11.639 11.301 0.0102 0.2993 -0.1518 2142TIP3 H177325 5.945 11.659 11.386 0.1854 0.2022 -0.2114 2142TIP3 H277326 5.866 11.553 11.314 1.0219 -0.2280 -0.5125 2143TIP3 OH277327 0.722 6.445 5.778 0.3721 -0.0358 -0.0900 2143TIP3 H177328 0.719 6.504 5.854 0.3429 -1.2902 0.9248 2143TIP3 H277329 0.809 6.406 5.782 0.3103 -0.2253 -0.6145 2144TIP3 OH277330 6.259 10.077 11.500 -0.2581 0.3966 -0.5063 2144TIP3 H177331 6.215 9.997 11.530 0.6057 0.9100 2.5041 2144TIP3 H277332 6.231 10.144 11.563 -0.5376 2.4016 -2.6278 2145TIP3 OH277333 11.282 2.785 4.302 0.1412 -0.1276 -0.2352 2145TIP3 H177334 11.277 2.813 4.210 -1.3779 2.0993 0.4553 2145TIP3 H277335 11.204 2.732 4.315 -0.0612 0.2184 -0.0341 2146TIP3 OH277336 9.475 2.811 10.689 -0.0860 -0.8691 -0.1643 2146TIP3 H177337 9.462 2.812 10.783 0.8934 -0.8986 -0.0171 2146TIP3 H277338 9.452 2.722 10.662 0.0678 -0.9916 0.1128 2147TIP3 OH277339 6.678 4.656 0.150 -0.7665 0.0809 -0.3097 2147TIP3 H177340 6.655 4.571 0.188 0.0027 0.9753 2.3495 2147TIP3 H277341 6.698 4.636 0.059 -1.8247 -2.3725 -0.0922 2148TIP3 OH277342 4.677 10.883 0.494 -0.6520 -0.5161 -0.2331 2148TIP3 H177343 4.656 10.809 0.550 -3.0721 -0.9108 -1.5093 2148TIP3 H277344 4.610 10.948 0.515 0.1292 0.4549 -0.6681 2149TIP3 OH277345 1.735 11.317 5.841 -0.8511 -0.8295 0.6100 2149TIP3 H177346 1.784 11.389 5.882 -0.3329 -0.4367 -0.6656 2149TIP3 H277347 1.767 11.238 5.886 0.6092 -0.5276 0.1621 2150TIP3 OH277348 2.261 0.763 5.637 -0.4517 0.6826 0.2588 2150TIP3 H177349 2.211 0.682 5.648 -0.3415 0.5239 -0.3681 2150TIP3 H277350 2.343 0.747 5.683 -0.1154 0.1432 -0.5127 2151TIP3 OH277351 1.092 3.376 3.363 -0.1494 -0.1894 -0.1502 2151TIP3 H177352 1.086 3.443 3.431 0.5212 -1.4824 1.2568 2151TIP3 H277353 1.097 3.425 3.281 2.1348 1.5528 0.9240 2152TIP3 OH277354 0.688 10.823 12.311 0.1446 0.0787 0.2727 2152TIP3 H177355 0.705 10.738 12.272 -1.8689 0.7068 -2.2405 2152TIP3 H277356 0.690 10.884 12.237 -0.6819 1.8666 1.6439 2153TIP3 OH277357 1.972 11.516 10.944 -0.2868 -0.7077 0.6038 2153TIP3 H177358 1.888 11.486 10.911 -0.1670 -0.1962 -0.1931 2153TIP3 H277359 1.988 11.599 10.898 1.6593 -1.8281 -0.9173 2154TIP3 OH277360 9.863 9.347 3.951 -0.2108 0.4548 0.5447 2154TIP3 H177361 9.937 9.387 3.997 -0.4040 -1.2046 2.4062 2154TIP3 H277362 9.902 9.275 3.902 -0.4159 0.4674 0.3627 2155TIP3 OH277363 6.967 5.265 4.908 0.8577 0.0600 0.0086 2155TIP3 H177364 6.935 5.329 4.845 0.2606 -0.2966 -0.0607 2155TIP3 H277365 6.910 5.275 4.984 -0.1520 -1.3152 -0.5233 2156TIP3 OH277366 4.068 6.147 11.732 0.1312 -0.1933 0.2019 2156TIP3 H177367 4.035 6.231 11.764 1.5626 0.9879 -1.2479 2156TIP3 H277368 4.063 6.155 11.636 -0.8217 -2.2627 0.0249 2157TIP3 OH277369 6.936 5.050 13.022 0.6340 0.5571 0.2455 2157TIP3 H177370 6.945 5.054 13.118 0.8662 -0.3853 0.2745 2157TIP3 H277371 6.873 5.119 13.001 0.7461 0.9227 1.0524 2158TIP3 OH277372 6.759 5.002 3.217 0.5269 0.0176 -0.6325 2158TIP3 H177373 6.849 5.032 3.229 -0.1658 2.2936 -0.8021 2158TIP3 H277374 6.744 4.942 3.291 1.8905 0.2564 -0.1309 2159TIP3 OH277375 8.624 5.678 8.945 0.1090 -0.1999 0.4075 2159TIP3 H177376 8.701 5.630 8.978 0.7532 1.5229 1.5233 2159TIP3 H277377 8.567 5.687 9.021 0.0903 0.9572 0.2649 2160TIP3 OH277378 6.850 1.631 13.910 -0.7269 0.2604 0.2076 2160TIP3 H177379 6.897 1.679 13.841 -2.2945 -1.2221 -2.0330 2160TIP3 H277380 6.917 1.609 13.974 0.5231 3.0296 -0.0301 2161TIP3 OH277381 7.019 4.393 3.895 -0.0837 -0.4739 -0.6871 2161TIP3 H177382 6.931 4.399 3.932 -0.9296 1.0655 -2.7519 2161TIP3 H277383 7.035 4.299 3.884 -0.0455 -0.9823 2.7246 2162TIP3 OH277384 1.179 7.377 3.595 0.2200 -0.7372 -0.5440 2162TIP3 H177385 1.162 7.361 3.689 -0.3346 -0.9952 -0.6812 2162TIP3 H277386 1.176 7.472 3.586 -0.3721 -0.7342 -0.4058 2163TIP3 OH277387 0.226 2.286 6.555 -0.2524 0.5438 -0.2413 2163TIP3 H177388 0.269 2.272 6.639 -1.1548 -0.2713 0.1014 2163TIP3 H277389 0.297 2.303 6.493 0.5367 -0.5041 0.3657 2164TIP3 OH277390 6.049 7.994 13.533 0.0648 -0.2988 -0.2200 2164TIP3 H177391 6.127 8.006 13.480 0.1671 1.6108 0.2844 2164TIP3 H277392 6.020 7.904 13.514 1.1476 -0.3105 -2.0310 2165TIP3 OH277393 4.390 7.491 10.327 0.1487 -0.6418 1.1020 2165TIP3 H177394 4.378 7.519 10.236 -2.2960 -0.6290 1.3693 2165TIP3 H277395 4.485 7.494 10.340 0.5269 -0.0456 -1.2421 2166TIP3 OH277396 4.593 2.438 11.915 -0.0028 0.2371 0.7217 2166TIP3 H177397 4.612 2.492 11.992 -1.3445 0.7246 0.7248 2166TIP3 H277398 4.515 2.477 11.876 -1.2317 -1.8746 0.8976 2167TIP3 OH277399 0.549 4.434 11.895 -0.2342 0.2621 -0.0108 2167TIP3 H177400 0.631 4.481 11.913 0.1932 -0.3914 -0.2365 2167TIP3 H277401 0.532 4.385 11.975 -0.5926 0.6548 0.1602 2168TIP3 OH277402 9.989 6.194 14.409 -0.4401 0.4813 -0.3259 2168TIP3 H177403 9.996 6.099 14.405 -0.0721 0.5439 -1.6318 2168TIP3 H277404 9.999 6.215 14.502 0.0672 -0.7099 -0.0942 2169TIP3 OH277405 8.385 6.970 12.269 -0.2066 1.2603 0.3866 2169TIP3 H177406 8.300 6.928 12.281 1.2342 -1.6068 1.2122 2169TIP3 H277407 8.401 7.015 12.352 0.7175 -1.4821 1.8033 2170TIP3 OH277408 0.416 1.554 2.420 -0.6758 -0.5588 -0.2809 2170TIP3 H177409 0.376 1.587 2.500 1.6848 -0.1898 0.8226 2170TIP3 H277410 0.409 1.459 2.428 -1.9184 -0.5103 -0.4806 2171TIP3 OH277411 6.901 8.060 15.207 0.2132 0.0232 -0.1022 2171TIP3 H177412 6.908 7.982 15.152 -1.8838 0.6332 -1.3468 2171TIP3 H277413 6.976 8.114 15.181 0.5810 -0.7221 -0.6361 2172TIP3 OH277414 8.290 1.782 3.176 0.0887 0.2882 0.5472 2172TIP3 H177415 8.210 1.796 3.226 1.1082 1.0074 2.0204 2172TIP3 H277416 8.267 1.713 3.114 -2.3313 1.9951 -0.6100 2173TIP3 OH277417 1.054 9.092 15.287 -0.3119 -0.2191 -0.3042 2173TIP3 H177418 1.117 9.127 15.350 -0.1424 -1.2969 0.1446 2173TIP3 H277419 0.976 9.073 15.339 -0.0203 -1.5328 -0.3102 2174TIP3 OH277420 10.084 6.254 13.419 0.4690 0.2477 0.0814 2174TIP3 H177421 10.059 6.216 13.334 -0.3199 2.0707 -0.5315 2174TIP3 H277422 10.073 6.182 13.481 1.2905 -1.2087 -1.3700 2175TIP3 OH277423 7.130 11.533 1.477 -0.0950 -0.0049 0.7009 2175TIP3 H177424 7.216 11.562 1.445 2.0523 -3.1761 2.9759 2175TIP3 H277425 7.097 11.476 1.407 -0.5543 1.4451 -0.3054 2176TIP3 OH277426 4.925 11.858 12.173 -0.4328 0.2232 0.1672 2176TIP3 H177427 5.007 11.892 12.136 -0.7177 1.0224 0.2637 2176TIP3 H277428 4.864 11.857 12.099 -0.6731 0.7368 0.3589 2177TIP3 OH277429 11.073 2.376 4.575 -0.1077 0.4810 0.4648 2177TIP3 H177430 10.986 2.335 4.578 -0.3580 1.0790 2.2493 2177TIP3 H277431 11.112 2.342 4.494 -2.3475 0.9475 -0.8999 2178TIP3 OH277432 5.361 10.976 2.151 -0.4379 0.0496 -0.1762 2178TIP3 H177433 5.373 10.917 2.077 -0.5670 -0.2888 0.0654 2178TIP3 H277434 5.446 10.975 2.196 -0.9350 -1.3443 0.8163 2179TIP3 OH277435 4.666 11.761 4.497 0.8118 0.6039 0.7319 2179TIP3 H177436 4.643 11.840 4.546 1.1584 0.7066 0.7254 2179TIP3 H277437 4.647 11.689 4.558 1.0067 0.7201 0.9290 2180TIP3 OH277438 2.881 1.819 11.216 0.3360 -0.4355 0.1041 2180TIP3 H177439 2.816 1.889 11.208 -1.2609 -1.8320 0.2654 2180TIP3 H277440 2.848 1.764 11.287 1.7425 -1.1750 0.2210 2181TIP3 OH277441 12.020 11.485 2.417 0.0504 0.0928 -0.2778 2181TIP3 H177442 11.952 11.552 2.419 -1.5620 -1.4807 -0.2293 2181TIP3 H277443 11.974 11.403 2.433 1.9476 -1.0616 -0.4028 2182TIP3 OH277444 4.158 5.464 15.388 -0.2579 0.0096 -0.0453 2182TIP3 H177445 4.198 5.451 15.302 -0.5975 1.0884 -0.3835 2182TIP3 H277446 4.218 5.524 15.433 0.3087 -1.1348 0.7625 2183TIP3 OH277447 0.385 5.991 14.982 0.4583 -0.3735 -1.1024 2183TIP3 H177448 0.414 6.082 14.971 -1.2679 0.1108 -2.0887 2183TIP3 H277449 0.396 5.973 15.075 -0.2840 1.2743 -0.6544 2184TIP3 OH277450 9.422 4.623 13.513 0.0853 -0.4283 0.1979 2184TIP3 H177451 9.410 4.538 13.469 1.2249 -0.9785 0.8783 2184TIP3 H277452 9.353 4.626 13.579 -0.4683 -0.4519 -0.3733 2185TIP3 OH277453 5.512 5.490 2.230 -0.1935 -0.2744 -0.1197 2185TIP3 H177454 5.597 5.468 2.190 0.2768 -2.1851 1.7880 2185TIP3 H277455 5.529 5.571 2.279 -0.2057 0.8191 -1.8284 2186TIP3 OH277456 10.231 6.221 3.715 -0.3332 -0.1134 -0.6292 2186TIP3 H177457 10.209 6.231 3.808 2.5892 -3.2564 0.6192 2186TIP3 H277458 10.163 6.164 3.680 -0.3932 -0.5103 0.1186 2187TIP3 OH277459 8.194 8.488 3.129 0.5778 -0.5592 0.4139 2187TIP3 H177460 8.234 8.574 3.139 -1.9415 1.2465 -3.0718 2187TIP3 H277461 8.107 8.505 3.092 -1.4635 -4.4740 2.6508 2188TIP3 OH277462 6.635 1.231 9.831 0.1543 0.3243 0.7327 2188TIP3 H177463 6.557 1.245 9.778 -0.3031 2.9895 1.9532 2188TIP3 H277464 6.602 1.227 9.921 1.2325 -0.7290 1.1072 2189TIP3 OH277465 10.630 6.936 5.379 -0.5715 0.2319 0.0489 2189TIP3 H177466 10.548 6.900 5.347 -0.9597 -0.9235 2.1585 2189TIP3 H277467 10.614 6.956 5.471 0.8793 2.0638 -0.0207 2190TIP3 OH277468 3.543 9.103 3.531 0.1096 -0.8583 -0.4599 2190TIP3 H177469 3.510 9.041 3.596 0.1194 0.9265 1.3177 2190TIP3 H277470 3.481 9.097 3.458 -0.6888 -1.8679 0.2789 2191TIP3 OH277471 5.268 0.718 1.370 0.0910 -0.0404 0.6248 2191TIP3 H177472 5.188 0.714 1.318 -0.8371 -2.0557 2.0280 2191TIP3 H277473 5.332 0.760 1.314 -0.5260 -2.9853 -2.6060 2192TIP3 OH277474 3.643 0.647 15.003 0.3240 -0.0703 -0.1031 2192TIP3 H177475 3.620 0.640 14.910 -0.2126 0.3477 -0.0118 2192TIP3 H277476 3.695 0.727 15.009 1.0728 -0.5407 -0.1673 2193TIP3 OH277477 1.209 4.318 10.989 -0.3641 -0.3164 -0.3726 2193TIP3 H177478 1.121 4.308 10.953 -0.0779 1.4790 -1.6796 2193TIP3 H277479 1.196 4.368 11.070 -0.6014 -0.5629 -0.2586 2194TIP3 OH277480 3.702 2.361 15.311 -0.5329 -0.4402 0.8486 2194TIP3 H177481 3.737 2.375 15.223 -0.9755 -1.4930 0.4872 2194TIP3 H277482 3.750 2.284 15.343 0.2158 0.4179 1.8665 2195TIP3 OH277483 11.460 0.886 15.375 -0.3221 -0.4543 0.0903 2195TIP3 H177484 11.417 0.926 15.299 -1.3510 -0.2185 0.7753 2195TIP3 H277485 11.458 0.792 15.357 -2.0863 -0.5415 0.5600 2196TIP3 OH277486 7.961 10.368 14.693 0.1813 0.3859 -0.1457 2196TIP3 H177487 8.018 10.358 14.769 -0.9258 2.1199 1.0003 2196TIP3 H277488 7.885 10.313 14.713 -0.7829 1.9435 0.8058 2197TIP3 OH277489 9.202 2.992 3.616 -0.2307 0.1186 0.0431 2197TIP3 H177490 9.197 2.943 3.697 -0.4820 -1.0089 -0.6314 2197TIP3 H277491 9.270 3.059 3.632 -0.2562 -0.1093 1.1446 2198TIP3 OH277492 7.633 9.778 4.808 0.2475 -0.2337 0.3475 2198TIP3 H177493 7.669 9.706 4.756 2.0538 -0.2002 1.4453 2198TIP3 H277494 7.541 9.783 4.782 0.8258 -0.8338 -2.0835 2199TIP3 OH277495 3.223 11.302 5.540 -0.1600 0.0045 0.3397 2199TIP3 H177496 3.138 11.262 5.557 -0.8095 -0.8988 -4.0818 2199TIP3 H277497 3.277 11.231 5.506 1.5141 1.1595 0.4751 2200TIP3 OH277498 11.793 6.348 13.413 -0.4501 -0.1515 0.1770 2200TIP3 H177499 11.720 6.356 13.474 -0.0751 0.2241 0.5809 2200TIP3 H277500 11.868 6.328 13.468 -0.0029 0.7079 -0.1015 2201TIP3 OH277501 4.627 9.916 12.267 -0.7983 -0.0293 -0.4770 2201TIP3 H177502 4.686 9.935 12.194 -1.6189 0.8565 -0.9416 2201TIP3 H277503 4.550 9.877 12.226 -0.2840 -1.8562 0.1960 2202TIP3 OH277504 5.123 6.390 10.539 0.6719 0.4322 0.1273 2202TIP3 H177505 5.044 6.393 10.592 1.0561 2.7092 0.6797 2202TIP3 H277506 5.188 6.347 10.595 -0.3006 -2.1313 -0.6086 2203TIP3 OH277507 8.406 10.760 1.355 -0.6920 0.8155 -0.0936 2203TIP3 H177508 8.482 10.808 1.388 -0.0498 -1.9079 2.9536 2203TIP3 H277509 8.436 10.721 1.273 1.8475 -1.3177 1.6947 2204TIP3 OH277510 9.372 11.026 9.728 -0.3291 0.3927 1.1508 2204TIP3 H177511 9.366 10.931 9.725 -1.1216 0.3110 -4.1076 2204TIP3 H277512 9.466 11.043 9.741 0.3869 -1.3403 -1.0098 2205TIP3 OH277513 9.050 8.956 9.538 -0.0210 -0.4467 0.5779 2205TIP3 H177514 9.100 9.035 9.559 -0.1082 -0.3957 0.5971 2205TIP3 H277515 8.961 8.987 9.526 0.1522 -0.3718 -0.5749 2206TIP3 OH277516 6.334 0.031 5.428 0.9880 0.6554 0.3959 2206TIP3 H177517 6.428 0.042 5.415 0.9530 -0.1344 -0.7259 2206TIP3 H277518 6.303 0.117 5.455 1.9573 1.0509 0.2838 2207TIP3 OH277519 5.355 11.883 2.817 0.0029 0.2663 0.0521 2207TIP3 H177520 5.449 11.870 2.829 -0.2603 -2.0539 0.1250 2207TIP3 H277521 5.348 11.926 2.731 1.0957 -0.7613 -0.5881 2208TIP3 OH277522 11.892 10.905 4.134 0.2777 0.0549 0.4869 2208TIP3 H177523 11.836 10.983 4.134 0.1160 -0.0606 0.4383 2208TIP3 H277524 11.882 10.868 4.046 1.5350 0.8219 0.0014 2209TIP3 OH277525 11.860 10.932 14.747 0.1085 -0.6230 0.2772 2209TIP3 H177526 11.914 10.873 14.800 0.9028 0.6294 0.9136 2209TIP3 H277527 11.781 10.946 14.799 -0.0801 -1.1115 0.1267 2210TIP3 OH277528 0.415 5.410 5.009 0.2005 0.0528 0.0095 2210TIP3 H177529 0.461 5.402 4.925 -0.9458 -2.3876 -0.4606 2210TIP3 H277530 0.347 5.343 5.006 -2.1132 2.1746 1.5243 2211TIP3 OH277531 11.012 8.298 13.319 0.7238 0.3401 0.3795 2211TIP3 H177532 11.099 8.260 13.322 0.8444 0.6563 1.6117 2211TIP3 H277533 10.953 8.223 13.313 1.0106 -0.0139 1.6649 2212TIP3 OH277534 7.216 2.316 3.896 -0.1424 -0.2029 -0.4223 2212TIP3 H177535 7.174 2.353 3.819 -2.1695 0.4432 0.9019 2212TIP3 H277536 7.153 2.253 3.930 1.6802 -2.1723 -0.5157 2213TIP3 OH277537 1.770 0.848 2.364 0.1316 0.2575 0.2575 2213TIP3 H177538 1.725 0.781 2.312 -0.0314 0.3880 0.2291 2213TIP3 H277539 1.727 0.845 2.449 -1.6711 2.1058 -0.5127 2214TIP3 OH277540 3.907 9.061 11.811 0.2950 -0.2348 -0.5086 2214TIP3 H177541 3.928 9.153 11.830 2.7815 -0.7343 -0.5910 2214TIP3 H277542 3.960 9.040 11.735 0.4132 -1.9764 0.0255 2215TIP3 OH277543 5.473 10.545 3.186 -0.0279 -0.5135 -0.0544 2215TIP3 H177544 5.546 10.593 3.226 -0.7573 -0.0612 0.7745 2215TIP3 H277545 5.466 10.581 3.098 -0.1593 0.4660 0.3426 2216TIP3 OH277546 7.404 11.441 4.405 -0.6968 0.1347 0.1261 2216TIP3 H177547 7.332 11.408 4.352 -0.4329 -1.1649 0.5588 2216TIP3 H277548 7.382 11.534 4.419 -1.8827 -0.0505 -0.3858 2217TIP3 OH277549 10.964 3.849 12.804 -0.2555 0.0987 -0.2506 2217TIP3 H177550 10.978 3.850 12.709 0.9996 0.0579 -0.0808 2217TIP3 H277551 11.034 3.793 12.838 -0.6627 0.1530 0.7109 2218TIP3 OH277552 2.605 4.459 13.394 0.2377 0.1146 -0.1295 2218TIP3 H177553 2.525 4.511 13.392 0.3236 0.2134 -1.3000 2218TIP3 H277554 2.576 4.372 13.422 -0.9618 -0.9005 -3.9459 2219TIP3 OH277555 5.664 1.043 12.264 0.0448 0.7704 0.3645 2219TIP3 H177556 5.685 0.987 12.190 0.7167 -0.2655 1.3163 2219TIP3 H277557 5.569 1.037 12.272 -0.0791 1.1816 -0.6133 2220TIP3 OH277558 10.136 2.090 11.201 0.5652 -0.5745 -0.3078 2220TIP3 H177559 10.214 2.037 11.183 1.8083 1.0266 0.0812 2220TIP3 H277560 10.162 2.179 11.177 -0.8700 0.1368 0.6532 2221TIP3 OH277561 3.765 10.846 10.784 0.1158 0.1538 0.1054 2221TIP3 H177562 3.670 10.834 10.794 0.0236 -1.6636 -1.9931 2221TIP3 H277563 3.774 10.889 10.699 1.1712 1.7955 1.0029 2222TIP3 OH277564 0.007 11.854 4.447 -0.3304 0.0279 1.0245 2222TIP3 H177565 0.039 11.910 4.518 -0.0076 -0.8126 1.5570 2222TIP3 H277566 0.083 11.800 4.425 -0.3446 0.4754 -0.1652 2223TIP3 OH277567 5.267 0.084 14.218 0.2429 0.3672 -0.1465 2223TIP3 H177568 5.330 0.150 14.187 0.9951 -0.7285 -1.0359 2223TIP3 H277569 5.188 0.101 14.167 0.6056 0.2545 -0.7587 2224TIP3 OH277570 5.678 1.894 12.214 0.2527 0.0820 -0.1359 2224TIP3 H177571 5.722 1.823 12.168 1.5350 0.3106 0.6792 2224TIP3 H277572 5.587 1.866 12.220 0.4883 -0.9135 -0.9142 2225TIP3 OH277573 6.074 3.004 10.850 -0.6222 0.4193 1.1310 2225TIP3 H177574 6.167 3.022 10.860 -0.7006 1.1816 0.6162 2225TIP3 H277575 6.064 2.911 10.871 0.8573 -0.7079 -2.5470 2226TIP3 OH277576 11.307 3.702 10.517 -0.4564 -0.4075 -0.2369 2226TIP3 H177577 11.323 3.785 10.563 -1.4487 0.2306 -0.9958 2226TIP3 H277578 11.242 3.657 10.570 -0.1220 -0.5876 0.0277 2227TIP3 OH277579 6.290 3.331 13.436 0.1155 -0.3497 0.2701 2227TIP3 H177580 6.195 3.346 13.441 0.3485 2.2960 -1.4248 2227TIP3 H277581 6.300 3.266 13.367 -0.4727 -0.5407 0.3578 2228TIP3 OH277582 7.043 7.283 11.731 -0.3126 -1.2495 -0.0668 2228TIP3 H177583 7.059 7.205 11.679 0.9279 -2.0908 1.4805 2228TIP3 H277584 7.024 7.250 11.819 -2.3130 0.1127 0.0715 2229TIP3 OH277585 4.422 3.006 14.333 0.4368 0.1949 0.4073 2229TIP3 H177586 4.405 3.006 14.239 3.2594 1.1629 -0.2221 2229TIP3 H277587 4.433 3.098 14.356 0.3394 -0.0602 1.5610 2230TIP3 OH277588 4.550 8.558 11.667 0.2691 -0.1902 0.1227 2230TIP3 H177589 4.635 8.516 11.680 0.0064 -1.2238 -1.2443 2230TIP3 H277590 4.541 8.567 11.572 -1.6821 -1.3414 0.1306 2231TIP3 OH277591 3.345 3.908 12.611 0.1780 -0.4261 0.2357 2231TIP3 H177592 3.358 3.821 12.650 -3.0776 0.3198 3.5645 2231TIP3 H277593 3.336 3.967 12.686 0.8936 2.6187 -1.8800 2232TIP3 OH277594 6.921 3.228 11.048 -0.1722 0.2490 0.0153 2232TIP3 H177595 6.859 3.160 11.021 -1.0177 0.7810 0.5769 2232TIP3 H277596 6.995 3.218 10.988 1.5017 -3.6491 2.3479 2233TIP3 OH277597 6.053 1.828 8.556 0.2949 0.4091 0.0278 2233TIP3 H177598 6.057 1.923 8.548 -0.1188 0.4517 0.2839 2233TIP3 H277599 6.014 1.798 8.474 0.3896 0.4652 -0.0367 2234TIP3 OH277600 4.637 9.674 1.269 -0.3395 -0.2874 0.0695 2234TIP3 H177601 4.607 9.631 1.189 -1.6140 -0.0648 0.4065 2234TIP3 H277602 4.628 9.606 1.337 0.9854 -0.5600 -0.0020 2235TIP3 OH277603 9.301 2.877 13.436 -0.0379 -0.3653 0.2232 2235TIP3 H177604 9.214 2.847 13.409 0.0622 -1.0249 0.5919 2235TIP3 H277605 9.285 2.928 13.515 -0.0418 -0.9618 0.6151 2236TIP3 OH277606 9.739 3.502 2.644 -0.3069 0.2695 -0.0462 2236TIP3 H177607 9.770 3.441 2.577 -1.9800 0.4308 -1.0106 2236TIP3 H277608 9.676 3.451 2.695 -0.6017 0.7615 0.0822 2237TIP3 OH277609 10.685 6.173 10.932 -0.2887 0.3750 0.0892 2237TIP3 H177610 10.668 6.082 10.952 0.7415 -0.1233 -1.1111 2237TIP3 H277611 10.613 6.200 10.875 -0.1824 0.0665 -0.1925 2238TIP3 OH277612 3.274 10.497 12.829 0.2593 0.4421 0.1687 2238TIP3 H177613 3.232 10.554 12.893 -0.1335 1.3421 -0.8591 2238TIP3 H277614 3.296 10.418 12.878 -0.2326 1.0124 1.3513 2239TIP3 OH277615 11.076 4.355 10.958 -0.0534 0.2962 0.1842 2239TIP3 H177616 11.012 4.292 10.993 -0.1525 0.3220 0.0502 2239TIP3 H277617 11.024 4.433 10.940 0.1354 0.5469 0.7053 2240TIP3 OH277618 10.269 8.247 11.029 0.0569 0.0871 0.1034 2240TIP3 H177619 10.176 8.269 11.022 -0.0626 -0.3311 0.3266 2240TIP3 H277620 10.278 8.211 11.118 0.7281 1.5572 0.6636 2241TIP3 OH277621 8.878 3.546 12.135 -0.5059 -0.4439 0.3841 2241TIP3 H177622 8.963 3.504 12.123 -0.2237 -0.5892 2.4287 2241TIP3 H277623 8.880 3.579 12.225 -2.1286 0.7069 0.0479 2242TIP3 OH277624 4.342 1.317 12.669 -0.1781 0.0395 -0.1579 2242TIP3 H177625 4.247 1.329 12.665 -0.1133 0.3146 -1.0269 2242TIP3 H277626 4.378 1.402 12.646 0.2963 0.1151 0.8024 2243TIP3 OH277627 2.252 6.650 12.431 1.3534 0.0592 -0.1887 2243TIP3 H177628 2.289 6.570 12.468 -1.0617 -0.1001 2.0952 2243TIP3 H277629 2.274 6.719 12.494 0.2702 0.4793 -0.2437 2244TIP3 OH277630 3.816 2.444 14.699 0.1524 0.5559 -0.4140 2244TIP3 H177631 3.834 2.519 14.755 1.2027 0.2997 -0.4000 2244TIP3 H277632 3.733 2.465 14.657 -1.1274 0.3938 1.8561 2245TIP3 OH277633 4.303 11.679 9.991 -0.2349 0.3870 0.3657 2245TIP3 H177634 4.314 11.677 9.895 -1.2798 0.6344 0.2316 2245TIP3 H277635 4.263 11.595 10.012 0.3953 0.1478 0.6563 2246TIP3 OH277636 7.972 4.384 11.891 -0.2540 0.0335 0.2618 2246TIP3 H177637 7.981 4.291 11.868 -0.9244 -0.1234 0.6109 2246TIP3 H277638 7.951 4.427 11.808 0.2894 -0.0864 0.0550 2247TIP3 OH277639 3.140 8.973 14.364 0.4093 0.0947 -0.1803 2247TIP3 H177640 3.211 8.979 14.428 0.8580 -1.1050 -0.5355 2247TIP3 H277641 3.061 8.992 14.414 0.9062 0.7730 0.3690 2248TIP3 OH277642 2.069 4.073 11.624 -0.5732 -0.1612 -0.4251 2248TIP3 H177643 1.983 4.100 11.657 -0.7029 -1.2061 0.1233 2248TIP3 H277644 2.059 4.074 11.529 -0.7677 1.0393 -0.4164 2249TIP3 OH277645 11.769 9.279 3.422 0.1630 0.0041 -0.2140 2249TIP3 H177646 11.675 9.265 3.429 0.0011 1.6582 2.4476 2249TIP3 H277647 11.806 9.191 3.411 -1.6454 -0.7505 -0.4934 2250TIP3 OH277648 10.338 4.443 3.098 0.2123 -1.0411 -0.2400 2250TIP3 H177649 10.264 4.505 3.094 -0.1951 -1.4981 0.0265 2250TIP3 H277650 10.411 4.490 3.059 -0.7655 -1.3617 -2.6050 2251TIP3 OH277651 1.624 0.623 5.245 0.0901 -0.1063 -0.2295 2251TIP3 H177652 1.715 0.607 5.271 0.0707 -0.3011 -0.2817 2251TIP3 H277653 1.609 0.562 5.173 -0.2054 -0.3482 0.0405 2252TIP3 OH277654 9.152 1.590 3.814 0.3402 -0.4268 -0.5046 2252TIP3 H177655 9.166 1.673 3.770 1.4253 0.3539 1.2108 2252TIP3 H277656 9.075 1.552 3.771 -2.0206 2.7846 0.5182 2253TIP3 OH277657 0.590 6.376 4.495 -0.5091 -0.1350 0.4629 2253TIP3 H177658 0.675 6.387 4.537 1.0198 -0.8925 -2.2150 2253TIP3 H277659 0.570 6.462 4.459 -0.7708 -0.0198 0.8774 2254TIP3 OH277660 3.952 11.780 10.441 -0.2479 0.3449 0.2227 2254TIP3 H177661 4.005 11.796 10.519 -1.3411 1.8611 0.6934 2254TIP3 H277662 3.915 11.865 10.419 0.3360 0.0253 -2.2009 2255TIP3 OH277663 4.512 9.123 13.697 -0.0248 -0.4957 0.5739 2255TIP3 H177664 4.569 9.111 13.773 0.8633 -0.5329 -0.0753 2255TIP3 H277665 4.570 9.112 13.622 -0.9900 -0.9893 -0.1252 2256TIP3 OH277666 9.590 10.645 14.546 -0.0159 0.3156 -0.1957 2256TIP3 H177667 9.576 10.584 14.474 -0.0984 -1.7108 1.4516 2256TIP3 H277668 9.679 10.678 14.532 -0.3494 0.6352 -1.6758 2257TIP3 OH277669 11.596 2.179 9.696 0.2760 0.0924 -0.2307 2257TIP3 H177670 11.573 2.223 9.614 1.3653 1.4071 0.1424 2257TIP3 H277671 11.604 2.249 9.760 0.2074 -0.8433 0.8376 2258TIP3 OH277672 1.373 11.349 10.841 -0.0513 -0.8231 0.2882 2258TIP3 H177673 1.442 11.388 10.786 -0.6938 -0.6083 -0.3824 2258TIP3 H277674 1.312 11.421 10.856 -0.6909 -1.2902 -0.0454 2259TIP3 OH277675 7.465 3.183 15.356 -0.8320 -0.4148 0.2394 2259TIP3 H177676 7.385 3.186 15.409 -1.4731 0.0680 -0.7176 2259TIP3 H277677 7.496 3.274 15.356 -0.4591 -0.5410 0.3374 2260TIP3 OH277678 11.743 8.822 11.374 0.1997 0.7536 0.0122 2260TIP3 H177679 11.833 8.803 11.347 0.5787 0.4021 1.3916 2260TIP3 H277680 11.691 8.809 11.295 1.0710 -1.3884 -0.2934 2261TIP3 OH277681 6.306 1.211 0.531 0.1681 -0.1646 0.0180 2261TIP3 H177682 6.255 1.229 0.609 0.4413 0.1101 0.1346 2261TIP3 H277683 6.241 1.185 0.465 -0.1106 0.1129 0.1846 2262TIP3 OH277684 2.566 5.312 0.609 0.3797 -0.1640 0.3482 2262TIP3 H177685 2.607 5.364 0.540 0.3808 0.7048 0.9885 2262TIP3 H277686 2.637 5.260 0.646 0.4153 -0.4879 -0.1792 2263TIP3 OH277687 11.836 6.327 0.083 0.0634 -0.4059 0.2048 2263TIP3 H177688 11.880 6.393 0.030 -0.7971 -0.0870 -0.1203 2263TIP3 H277689 11.892 6.317 0.160 1.4034 -0.9614 -0.7917 2264TIP3 OH277690 3.925 4.452 11.758 0.6748 -0.5994 0.4288 2264TIP3 H177691 3.925 4.476 11.665 -1.8514 1.2505 0.7817 2264TIP3 H277692 3.972 4.523 11.801 -0.0594 -0.3026 0.7517 2265TIP3 OH277693 8.082 4.683 12.861 0.4062 -0.2392 -0.3777 2265TIP3 H177694 8.095 4.777 12.873 0.8145 -0.2420 -0.8038 2265TIP3 H277695 8.027 4.675 12.783 -3.4188 -0.1642 2.0468 2266TIP3 OH277696 5.087 1.775 13.682 0.5452 0.6026 -0.7439 2266TIP3 H177697 5.017 1.782 13.617 0.9221 2.0446 -1.0330 2266TIP3 H277698 5.168 1.789 13.633 1.0955 -1.3078 -0.4580 2267TIP3 OH277699 6.053 6.849 5.216 -0.2834 0.4896 -0.5385 2267TIP3 H177700 5.969 6.817 5.249 -0.5670 0.2264 -1.4756 2267TIP3 H277701 6.065 6.802 5.133 1.8102 -1.1158 0.5617 2268TIP3 OH277702 10.286 6.982 3.785 -0.5526 -0.5952 -0.0996 2268TIP3 H177703 10.258 7.054 3.728 -1.6873 -1.7184 -1.0181 2268TIP3 H277704 10.227 6.987 3.860 0.4459 0.4097 0.6612 2269TIP3 OH277705 4.371 5.677 13.064 -0.4496 0.2529 -0.0774 2269TIP3 H177706 4.277 5.687 13.051 -0.1939 0.4768 -2.1271 2269TIP3 H277707 4.395 5.749 13.121 -1.3313 0.9802 -0.5926 2270TIP3 OH277708 8.355 10.604 0.888 0.5822 0.3757 -0.1020 2270TIP3 H177709 8.385 10.610 0.978 -0.9055 0.2986 0.4253 2270TIP3 H277710 8.427 10.640 0.836 0.9864 1.5208 1.1990 2271TIP3 OH277711 5.623 8.419 11.183 0.0301 -0.8346 0.0716 2271TIP3 H177712 5.699 8.448 11.134 0.3956 -2.7800 -0.6075 2271TIP3 H277713 5.550 8.470 11.149 0.8550 0.3129 0.0001 2272TIP3 OH277714 4.613 11.518 13.017 -0.5119 0.5447 0.0643 2272TIP3 H177715 4.572 11.457 12.954 -2.9748 2.0467 0.0845 2272TIP3 H277716 4.663 11.579 12.963 -2.3346 1.6157 -0.4885 2273TIP3 OH277717 3.464 9.406 14.385 -0.3080 -0.5710 -0.1805 2273TIP3 H177718 3.434 9.467 14.318 2.2126 1.8276 0.6846 2273TIP3 H277719 3.515 9.341 14.338 1.9055 1.3934 -0.6791 2274TIP3 OH277720 6.592 9.697 12.671 0.1636 0.2215 0.0401 2274TIP3 H177721 6.524 9.761 12.693 1.6802 1.9445 -0.0524 2274TIP3 H277722 6.586 9.631 12.740 -2.9690 -0.8828 -1.1107 2275TIP3 OH277723 10.439 2.238 3.235 0.0705 0.1969 0.2836 2275TIP3 H177724 10.498 2.206 3.167 -0.3758 -0.3721 0.1600 2275TIP3 H277725 10.358 2.259 3.190 -0.3009 -0.3854 0.6603 2276TIP3 OH277726 11.571 3.787 13.865 0.0296 0.2366 -0.1267 2276TIP3 H177727 11.592 3.773 13.958 0.3314 -0.5317 -0.3044 2276TIP3 H277728 11.640 3.742 13.818 -0.1003 0.6654 -0.7320 2277TIP3 OH277729 0.615 11.867 5.074 -0.3831 -0.4010 0.3198 2277TIP3 H177730 0.668 11.789 5.064 0.1624 0.1848 -1.8837 2277TIP3 H277731 0.559 11.849 5.150 1.7223 -1.7174 1.6484 2278TIP3 OH277732 4.291 4.696 2.136 0.3200 0.0315 0.3687 2278TIP3 H177733 4.384 4.675 2.142 -0.2684 -3.2690 0.1471 2278TIP3 H277734 4.255 4.628 2.079 -2.1208 1.7466 -0.3064 2279TIP3 OH277735 6.908 0.936 8.981 -0.0655 1.0091 -0.3468 2279TIP3 H177736 6.948 0.930 8.894 -0.7194 0.9964 -0.6593 2279TIP3 H277737 6.847 1.009 8.973 0.7674 1.8139 0.4818 2280TIP3 OH277738 8.614 6.406 11.772 -0.1167 -0.5401 0.0538 2280TIP3 H177739 8.567 6.325 11.793 0.5359 -0.6271 1.2927 2280TIP3 H277740 8.699 6.396 11.816 0.8813 -0.1656 -1.6793 2281TIP3 OH277741 8.652 1.734 10.885 0.9323 -0.7238 0.1336 2281TIP3 H177742 8.586 1.791 10.924 0.7735 1.0975 -2.5280 2281TIP3 H277743 8.610 1.648 10.881 -0.4590 -0.0796 0.4225 2282TIP3 OH277744 1.968 8.388 10.462 0.6175 -0.0418 0.4687 2282TIP3 H177745 1.917 8.312 10.489 0.3169 0.4964 1.4584 2282TIP3 H277746 2.001 8.425 10.544 1.9218 0.0970 -0.0933 2283TIP3 OH277747 3.228 3.904 15.283 0.6849 0.1379 0.0311 2283TIP3 H177748 3.247 3.938 15.195 -1.2640 -0.3619 -0.6235 2283TIP3 H277749 3.230 3.809 15.272 -1.0486 0.0553 0.1354 2284TIP3 OH277750 11.409 1.314 10.706 0.5345 0.1584 0.0568 2284TIP3 H177751 11.459 1.254 10.762 2.8147 1.1154 -0.8218 2284TIP3 H277752 11.450 1.306 10.620 0.1698 2.1190 -0.3539 2285TIP3 OH277753 3.618 4.721 13.120 0.0492 0.0480 0.1107 2285TIP3 H177754 3.607 4.700 13.027 0.0165 0.1140 0.0991 2285TIP3 H277755 3.690 4.665 13.150 -1.0185 -1.1901 0.4610 2286TIP3 OH277756 8.388 3.445 14.719 -0.2783 0.0194 -0.5542 2286TIP3 H177757 8.462 3.417 14.665 0.5653 -2.5117 1.6921 2286TIP3 H277758 8.331 3.368 14.724 -0.4028 0.1887 1.9486 2287TIP3 OH277759 10.286 8.594 14.507 -0.6429 0.0229 -0.2607 2287TIP3 H177760 10.306 8.501 14.498 -1.3648 -0.0634 -1.1127 2287TIP3 H277761 10.363 8.638 14.472 0.3272 -0.2108 1.4781 2288TIP3 OH277762 0.939 12.067 0.897 -0.2388 -0.7469 0.1412 2288TIP3 H177763 0.974 12.070 0.808 -1.8521 -1.7116 -0.5692 2288TIP3 H277764 0.959 0.030 0.934 1.1101 -0.5998 -0.8702 2289TIP3 OH277765 9.271 1.450 11.046 0.2444 0.0766 -0.4708 2289TIP3 H177766 9.298 1.390 11.115 0.0307 0.0170 -0.4373 2289TIP3 H277767 9.338 1.443 10.979 1.5732 1.6494 0.6091 2290TIP3 OH277768 5.811 4.958 0.746 -0.1023 -0.0919 0.1516 2290TIP3 H177769 5.843 4.879 0.789 -1.4704 0.4082 2.2145 2290TIP3 H277770 5.884 5.019 0.749 0.1663 -0.4407 0.7677 2291TIP3 OH277771 3.753 11.076 3.256 -0.0482 0.0346 -0.3087 2291TIP3 H177772 3.675 11.054 3.204 -0.7681 -1.3291 1.2476 2291TIP3 H277773 3.764 11.170 3.243 -1.2330 0.0385 -1.5387 2292TIP3 OH277774 6.485 11.226 2.782 0.7254 0.0377 0.0242 2292TIP3 H177775 6.450 11.278 2.854 0.0585 -0.2724 -0.0646 2292TIP3 H277776 6.448 11.138 2.795 3.0604 -0.8690 1.0604 2293TIP3 OH277777 11.640 3.249 6.022 0.1914 0.5193 0.1061 2293TIP3 H177778 11.553 3.218 6.045 0.3741 0.2988 0.5161 2293TIP3 H277779 11.669 3.189 5.953 1.0948 -1.1392 1.8480 2294TIP3 OH277780 3.716 10.630 0.575 -0.3988 0.2675 0.0505 2294TIP3 H177781 3.721 10.621 0.480 0.2071 -0.1602 0.1146 2294TIP3 H277782 3.627 10.658 0.592 -0.2860 1.1564 -0.7132 2295TIP3 OH277783 5.314 11.068 1.075 0.0389 0.6088 -0.0875 2295TIP3 H177784 5.285 11.080 0.985 -1.7806 -0.5994 0.2688 2295TIP3 H277785 5.315 10.972 1.086 1.9711 0.6757 0.6715 2296TIP3 OH277786 2.185 1.837 10.837 0.2117 -0.5731 0.4002 2296TIP3 H177787 2.170 1.744 10.855 -1.3584 -0.5832 -0.7824 2296TIP3 H277788 2.098 1.875 10.832 0.7874 0.7004 -0.4933 2297TIP3 OH277789 7.853 4.947 14.069 -0.4490 -0.1256 -0.0022 2297TIP3 H177790 7.875 5.027 14.020 -1.3750 0.8279 1.0771 2297TIP3 H277791 7.815 4.979 14.151 -1.2110 -1.6875 0.2864 2298TIP3 OH277792 9.707 0.261 2.152 -0.0340 -0.2863 0.1063 2298TIP3 H177793 9.797 0.241 2.176 0.0082 -0.1311 0.0805 2298TIP3 H277794 9.665 0.176 2.143 0.5958 -0.4575 -1.7397 2299TIP3 OH277795 8.453 6.619 11.714 0.5117 0.2636 -0.1000 2299TIP3 H177796 8.524 6.555 11.724 0.4747 -0.0447 -1.5642 2299TIP3 H277797 8.498 6.704 11.707 0.8996 -0.0667 -2.4373 2300TIP3 OH277798 0.093 2.579 4.335 0.0994 -0.4842 -0.1407 2300TIP3 H177799 0.055 2.644 4.395 -0.3685 -0.3229 -0.6068 2300TIP3 H277800 0.147 2.631 4.276 -0.8115 -0.4248 -0.9419 2301TIP3 OH277801 4.108 1.910 9.834 -0.4103 0.1018 -0.1133 2301TIP3 H177802 4.102 2.000 9.867 0.6312 -0.2436 1.1048 2301TIP3 H277803 4.071 1.915 9.745 -0.0017 1.8020 -0.2336 2302TIP3 OH277804 2.867 5.960 14.434 -0.4979 -0.3383 -0.0553 2302TIP3 H177805 2.786 5.912 14.452 -0.0887 -1.3634 -0.8260 2302TIP3 H277806 2.867 5.971 14.339 0.0381 0.0614 -0.0121 2303TIP3 OH277807 3.638 5.296 10.587 -0.1568 0.2132 -0.4007 2303TIP3 H177808 3.637 5.238 10.511 -0.3135 -1.5658 0.9157 2303TIP3 H277809 3.549 5.291 10.623 -0.0715 0.9876 -0.0441 2304TIP3 OH277810 6.039 4.206 4.321 0.1809 -0.7126 -0.2260 2304TIP3 H177811 5.976 4.219 4.393 0.1059 -1.6654 -0.1161 2304TIP3 H277812 6.108 4.153 4.359 0.6037 -0.4446 -0.6133 2305TIP3 OH277813 11.523 10.322 5.058 -0.1808 -0.2381 -0.0902 2305TIP3 H177814 11.573 10.386 5.007 2.5227 -2.2863 -0.2343 2305TIP3 H277815 11.472 10.274 4.992 -0.2530 0.1013 -0.2860 2306TIP3 OH277816 10.536 6.203 3.105 -0.2693 0.2485 0.5218 2306TIP3 H177817 10.624 6.168 3.123 -0.0414 0.1657 -0.7044 2306TIP3 H277818 10.541 6.295 3.129 0.6645 0.6490 -1.0890 2307TIP3 OH277819 1.725 9.723 13.298 -0.0391 0.0152 0.3757 2307TIP3 H177820 1.641 9.742 13.256 1.3379 2.9550 -1.4130 2307TIP3 H277821 1.753 9.640 13.259 -1.9798 -0.9498 0.9098 2308TIP3 OH277822 7.585 8.914 9.890 -0.1819 0.3569 -0.5265 2308TIP3 H177823 7.657 8.897 9.952 -1.2567 1.4490 1.1047 2308TIP3 H277824 7.561 8.828 9.857 2.5265 0.0291 -1.9449 2309TIP3 OH277825 9.379 4.664 3.550 0.0803 -0.4420 -1.1750 2309TIP3 H177826 9.424 4.641 3.630 1.5054 1.6786 -1.2875 2309TIP3 H277827 9.422 4.612 3.482 1.8872 0.9398 -1.1551 2310TIP3 OH277828 3.052 10.257 12.393 0.3270 0.2213 -0.2434 2310TIP3 H177829 3.136 10.213 12.393 1.0525 1.5502 0.5001 2310TIP3 H277830 3.000 10.210 12.458 0.1298 -1.2068 -1.3864 2311TIP3 OH277831 12.038 1.399 10.597 -0.2750 -0.3375 -0.2303 2311TIP3 H177832 0.002 1.421 10.630 -0.9468 2.2021 0.0603 2311TIP3 H277833 12.054 1.364 10.509 1.0398 -0.1021 -0.1154 2312TIP3 OH277834 0.983 3.335 4.069 -0.1235 0.9750 -0.3288 2312TIP3 H177835 0.941 3.291 3.995 1.6678 2.1788 -2.1832 2312TIP3 H277836 1.005 3.264 4.129 0.5781 -0.4203 -2.1213 2313TIP3 OH277837 2.779 1.203 11.477 -0.2461 -0.9095 0.4988 2313TIP3 H177838 2.757 1.262 11.404 -1.1418 -0.0936 1.3980 2313TIP3 H277839 2.838 1.139 11.438 -2.3851 -1.8333 -1.5024 2314TIP3 OH277840 12.112 2.729 6.021 -0.3322 0.3966 -0.2081 2314TIP3 H177841 12.089 2.644 6.060 -0.3731 -0.1012 -1.2881 2314TIP3 H277842 0.050 2.768 6.084 2.4193 -1.9281 -1.2142 2315TIP3 OH277843 7.881 0.826 2.238 0.8471 -0.4128 -0.4473 2315TIP3 H177844 7.864 0.914 2.271 0.3629 -0.3435 -0.8705 2315TIP3 H277845 7.821 0.770 2.286 0.3492 -0.3516 -0.9869 2316TIP3 OH277846 1.184 6.074 14.533 0.4448 -0.5285 0.7343 2316TIP3 H177847 1.253 6.131 14.499 -0.4902 0.8505 1.0772 2316TIP3 H277848 1.157 6.114 14.615 -0.8800 -0.9453 0.5311 2317TIP3 OH277849 4.743 5.388 3.525 -0.5288 0.3339 -0.1673 2317TIP3 H177850 4.724 5.452 3.456 -1.0685 0.5744 0.1993 2317TIP3 H277851 4.708 5.428 3.605 0.1571 0.0920 0.2640 2318TIP3 OH277852 8.723 0.706 1.718 0.4713 0.3903 0.7728 2318TIP3 H177853 8.769 0.712 1.634 -0.4004 -2.2763 0.0076 2318TIP3 H277854 8.641 0.753 1.704 -1.2686 -2.8057 -1.2227 2319TIP3 OH277855 0.769 5.038 2.162 -0.2625 0.2214 0.7462 2319TIP3 H177856 0.823 5.020 2.085 -0.2339 -1.3434 1.0993 2319TIP3 H277857 0.719 5.117 2.139 -0.9800 -0.7628 -1.2696 2320TIP3 OH277858 0.818 5.070 4.624 0.3906 -0.1776 -0.2487 2320TIP3 H177859 0.799 5.164 4.623 0.5988 -0.1241 -2.1597 2320TIP3 H277860 0.890 5.060 4.561 1.4399 -1.4252 1.0890 2321TIP3 OH277861 10.116 8.960 1.835 -0.3147 -0.1426 -0.5386 2321TIP3 H177862 10.195 9.009 1.858 -1.8362 1.2458 2.1838 2321TIP3 H277863 10.045 9.023 1.845 -2.0477 -2.0610 -0.2068 2322TIP3 OH277864 8.106 5.770 4.143 0.3850 0.1372 -0.9331 2322TIP3 H177865 8.128 5.744 4.054 -1.2104 -0.1386 -1.2669 2322TIP3 H277866 8.070 5.691 4.183 -0.1316 0.6061 -0.4647 2323TIP3 OH277867 9.106 9.832 1.712 0.2597 0.3872 0.1840 2323TIP3 H177868 9.140 9.770 1.648 0.3690 -0.5847 1.1321 2323TIP3 H277869 9.173 9.900 1.719 -0.1040 0.9299 -1.2686 2324TIP3 OH277870 4.273 1.722 11.690 0.6404 0.2934 0.0227 2324TIP3 H177871 4.321 1.658 11.638 1.3252 0.2966 0.6277 2324TIP3 H277872 4.181 1.695 11.683 0.6988 0.3804 -1.2756 2325TIP3 OH277873 1.814 8.946 15.290 -0.2777 0.4961 0.5082 2325TIP3 H177874 1.884 8.969 15.228 1.4236 0.9157 2.4640 2325TIP3 H277875 1.764 9.027 15.301 0.3996 0.8831 0.8527 2326TIP3 OH277876 3.072 8.608 2.376 0.0238 -0.8470 0.9040 2326TIP3 H177877 3.051 8.627 2.284 1.9910 0.3118 0.6154 2326TIP3 H277878 2.992 8.627 2.423 -0.1912 1.6137 -0.2656 2327TIP3 OH277879 7.940 7.100 1.109 -0.0001 -0.4338 -0.1877 2327TIP3 H177880 7.913 7.011 1.132 1.1150 -1.2515 -1.7924 2327TIP3 H277881 8.029 7.108 1.145 0.5985 -0.6509 -1.5683 2328TIP3 OH277882 2.030 0.682 11.651 0.1072 0.1158 -0.3097 2328TIP3 H177883 2.034 0.705 11.744 -0.8809 -0.4669 -0.1096 2328TIP3 H277884 1.945 0.640 11.640 0.5797 -0.6232 -1.3009 2329TIP3 OH277885 6.959 5.128 10.031 0.6802 0.0529 0.0464 2329TIP3 H177886 6.891 5.169 10.085 -0.9866 -0.9208 -1.2184 2329TIP3 H277887 6.973 5.190 9.960 1.5698 0.5141 0.6047 2330TIP3 OH277888 4.526 11.510 3.521 -0.0428 -0.3899 0.1576 2330TIP3 H177889 4.570 11.578 3.470 -0.2429 0.0724 0.5982 2330TIP3 H277890 4.593 11.442 3.532 -0.0214 -0.5309 -0.7797 2331TIP3 OH277891 4.143 7.789 13.037 -0.2235 0.5029 0.2186 2331TIP3 H177892 4.109 7.877 13.016 1.4735 1.3679 0.8938 2331TIP3 H277893 4.090 7.730 12.984 -1.1182 1.9759 -0.6075 2332TIP3 OH277894 5.571 0.790 1.257 0.4179 -0.2770 0.1976 2332TIP3 H177895 5.596 0.705 1.219 0.9932 -0.9426 1.9540 2332TIP3 H277896 5.601 0.785 1.348 -0.5422 1.3936 0.6430 2333TIP3 OH277897 7.836 6.842 8.166 -0.3907 -0.0703 0.0124 2333TIP3 H177898 7.828 6.928 8.124 1.4389 -1.0681 -2.5707 2333TIP3 H277899 7.813 6.779 8.098 3.2635 -1.8028 0.1363 2334TIP3 OH277900 9.898 1.993 14.449 0.3677 0.1807 -0.0917 2334TIP3 H177901 9.826 1.948 14.493 0.4224 0.2559 0.0763 2334TIP3 H277902 9.971 1.987 14.510 0.4509 0.2644 -0.1834 2335TIP3 OH277903 4.352 3.130 1.778 -0.6102 0.2683 -0.5226 2335TIP3 H177904 4.336 3.160 1.688 1.1381 0.2992 -0.8586 2335TIP3 H277905 4.290 3.180 1.831 -1.5778 0.3556 -1.6851 2336TIP3 OH277906 7.493 5.232 10.958 -0.0597 0.1175 0.2127 2336TIP3 H177907 7.440 5.153 10.963 -0.1930 0.1187 -0.9764 2336TIP3 H277908 7.430 5.302 10.942 -0.0522 0.6341 2.1701 2337TIP3 OH277909 0.130 1.523 3.757 0.3191 0.0489 -0.0813 2337TIP3 H177910 0.193 1.524 3.829 0.0980 1.6928 0.1292 2337TIP3 H277911 0.048 1.553 3.796 -0.3128 -0.9527 -0.6072 2338TIP3 OH277912 10.214 7.973 14.685 -0.2265 -0.9180 -0.1904 2338TIP3 H177913 10.286 7.946 14.742 0.6942 1.5774 -0.0814 2338TIP3 H277914 10.172 8.045 14.731 0.0995 0.7187 -2.2905 2339TIP3 OH277915 0.201 10.188 9.257 -0.3495 0.3711 -0.3174 2339TIP3 H177916 0.211 10.280 9.234 -1.9986 0.4208 -0.9613 2339TIP3 H277917 0.118 10.184 9.304 -0.0570 -0.7233 0.1407 2340TIP3 OH277918 0.271 4.056 2.472 -0.1824 -0.6588 -0.0644 2340TIP3 H177919 0.295 4.145 2.447 -1.8402 -0.1726 -0.0401 2340TIP3 H277920 0.338 4.030 2.535 0.8334 0.2222 -0.7539 2341TIP3 OH277921 5.651 0.459 4.953 0.0160 -0.6817 -0.1342 2341TIP3 H177922 5.587 0.454 4.881 -0.7876 -1.8020 0.6270 2341TIP3 H277923 5.726 0.504 4.914 -0.5931 -0.8017 -1.5348 2342TIP3 OH277924 11.736 1.617 10.317 -0.5273 -0.7111 -0.7413 2342TIP3 H177925 11.725 1.649 10.227 0.6629 1.3119 -0.2451 2342TIP3 H277926 11.685 1.677 10.371 -0.0830 -1.0248 0.0576 2343TIP3 OH277927 0.731 7.566 5.986 -0.2304 0.1225 -0.5457 2343TIP3 H177928 0.702 7.623 5.915 -0.0162 0.0366 -0.7031 2343TIP3 H277929 0.651 7.546 6.036 -0.2324 0.9326 -0.2193 2344TIP3 OH277930 7.130 12.017 14.245 -0.1195 0.1290 0.0196 2344TIP3 H177931 7.183 12.039 14.322 -0.7136 0.5450 0.3234 2344TIP3 H277932 7.193 11.996 14.177 0.4725 1.8698 -0.0112 2345TIP3 OH277933 3.735 4.347 1.887 -0.0906 -0.2324 -0.6922 2345TIP3 H177934 3.733 4.311 1.799 1.7936 -0.0251 -0.8687 2345TIP3 H277935 3.785 4.283 1.938 -1.5632 -0.5901 0.3592 2346TIP3 OH277936 7.088 6.481 12.772 -0.2448 -0.5442 0.7161 2346TIP3 H177937 7.161 6.543 12.761 -1.1673 0.5991 0.7936 2346TIP3 H277938 7.108 6.435 12.853 1.1828 -1.3910 -0.0702 2347TIP3 OH277939 10.203 6.736 1.349 -0.0081 0.0274 0.6420 2347TIP3 H177940 10.278 6.764 1.401 1.0387 -0.5302 -0.5109 2347TIP3 H277941 10.132 6.794 1.376 1.4132 2.0683 0.1841 2348TIP3 OH277942 5.192 0.020 5.023 -0.3411 0.2339 0.6007 2348TIP3 H177943 5.182 12.088 5.099 0.4263 0.4545 0.8772 2348TIP3 H277944 5.104 0.054 5.005 -0.6398 -0.3354 0.9854 2349TIP3 OH277945 11.952 7.195 0.743 0.5029 0.1328 0.1566 2349TIP3 H177946 12.045 7.200 0.719 0.1609 1.0418 -1.1257 2349TIP3 H277947 11.906 7.217 0.662 -0.8413 -0.4475 0.7416 2350TIP3 OH277948 7.571 1.587 1.655 -0.6239 -0.0172 0.1258 2350TIP3 H177949 7.477 1.602 1.664 -0.4693 0.7527 0.5370 2350TIP3 H277950 7.603 1.665 1.608 -0.3971 -0.9080 -1.2583 2351TIP3 OH277951 1.786 5.552 10.700 -0.0757 0.6062 0.0942 2351TIP3 H177952 1.727 5.600 10.641 0.0532 0.0811 -0.4691 2351TIP3 H277953 1.807 5.615 10.768 -1.1453 0.8677 0.2088 2352TIP3 OH277954 1.040 7.585 11.804 0.1345 0.4485 0.3714 2352TIP3 H177955 0.966 7.556 11.751 0.2355 -1.9430 1.4340 2352TIP3 H277956 1.035 7.681 11.801 -1.6652 0.3585 -1.3865 2353TIP3 OH277957 11.316 4.472 13.261 -0.3204 -0.3732 0.0441 2353TIP3 H177958 11.359 4.470 13.175 0.1749 -1.1095 0.2971 2353TIP3 H277959 11.259 4.395 13.260 0.4984 -1.0105 0.7708 2354TIP3 OH277960 11.290 4.872 10.424 0.1770 0.2603 0.1199 2354TIP3 H177961 11.318 4.834 10.340 0.6900 1.4542 -0.2644 2354TIP3 H277962 11.204 4.910 10.407 0.6258 1.2101 -0.0970 2355TIP3 OH277963 7.280 4.465 12.987 0.3176 0.1886 -0.5051 2355TIP3 H177964 7.368 4.437 13.011 -0.3121 -1.6903 -0.2075 2355TIP3 H277965 7.293 4.542 12.931 2.0841 0.5067 0.2762 2356TIP3 OH277966 2.226 2.010 12.515 -0.3457 0.0135 0.1754 2356TIP3 H177967 2.154 1.960 12.476 1.6197 -2.5612 -0.4736 2356TIP3 H277968 2.228 1.983 12.607 1.3401 -2.1230 -0.3904 2357TIP3 OH277969 11.201 11.549 5.069 -0.2177 0.1710 0.5729 2357TIP3 H177970 11.158 11.634 5.083 0.4583 0.4037 1.2917 2357TIP3 H277971 11.246 11.532 5.152 0.4402 -0.4345 0.0920 2358TIP3 OH277972 10.141 0.387 4.620 -0.0491 0.0680 0.1772 2358TIP3 H177973 10.067 0.327 4.633 -0.7202 1.1643 1.6762 2358TIP3 H277974 10.219 0.334 4.636 -0.6517 -0.2431 2.3681 2359TIP3 OH277975 8.944 4.388 3.020 -0.5408 0.0404 -0.1260 2359TIP3 H177976 8.988 4.433 2.948 -2.6261 2.3303 -0.1049 2359TIP3 H277977 8.968 4.296 3.010 2.5742 0.8416 -1.2149 2360TIP3 OH277978 12.023 3.837 12.479 -0.1477 -0.1002 -0.0422 2360TIP3 H177979 12.054 3.755 12.517 -1.6827 -1.7855 -2.1888 2360TIP3 H277980 12.087 3.857 12.410 0.7649 1.1009 1.1087 2361TIP3 OH277981 11.013 1.656 15.418 0.7507 0.5528 1.0780 2361TIP3 H177982 11.101 1.644 15.454 1.2479 0.6216 -0.0851 2361TIP3 H277983 11.028 1.683 15.328 -0.4666 1.0849 1.0282 2362TIP3 OH277984 4.311 10.315 3.250 -0.0016 -0.4179 0.4043 2362TIP3 H177985 4.347 10.281 3.332 -0.7023 -2.6457 -0.1579 2362TIP3 H277986 4.332 10.409 3.252 0.0868 -0.4200 3.0713 2363TIP3 OH277987 11.416 4.424 0.280 0.1302 -0.6761 -0.2167 2363TIP3 H177988 11.498 4.386 0.312 0.1642 -1.3057 -1.0248 2363TIP3 H277989 11.359 4.349 0.265 -0.5151 -0.2576 0.1032 2364TIP3 OH277990 8.291 2.013 14.182 -0.7588 -0.1607 0.0115 2364TIP3 H177991 8.354 2.007 14.254 0.1191 0.8790 -0.6533 2364TIP3 H277992 8.326 2.081 14.125 -2.2892 0.1631 -0.5768 2365TIP3 OH277993 4.774 4.618 3.724 -0.3048 -1.0300 0.5409 2365TIP3 H177994 4.732 4.672 3.791 -3.1295 -0.9519 -1.1012 2365TIP3 H277995 4.731 4.532 3.734 1.2868 -1.8531 0.5884 2366TIP3 OH277996 7.687 6.744 14.852 0.2671 -0.1979 -0.4084 2366TIP3 H177997 7.762 6.779 14.805 -0.1797 0.0925 -0.9270 2366TIP3 H277998 7.698 6.775 14.942 0.3825 0.4708 -0.6466 2367TIP3 OH277999 2.505 4.466 12.649 -0.6099 0.4544 -0.1203 2367TIP3 H178000 2.524 4.556 12.675 1.9814 0.5008 -1.7484 2367TIP3 H278001 2.513 4.416 12.730 1.0071 1.3487 0.3343 2368TIP3 OH278002 6.784 1.920 1.963 -0.3829 0.2535 -0.5949 2368TIP3 H178003 6.811 1.907 1.872 -0.6444 -1.2253 -0.4915 2368TIP3 H278004 6.829 2.000 1.990 -1.0108 1.2253 -2.2839 2369TIP3 OH278005 7.061 6.284 5.042 -0.2549 -0.1723 0.3015 2369TIP3 H178006 6.982 6.270 5.095 -0.5047 -1.8718 -0.4383 2369TIP3 H278007 7.093 6.195 5.024 0.0859 0.3638 -1.9826 2370TIP3 OH278008 9.037 0.433 10.201 -0.3763 0.9632 -0.2449 2370TIP3 H178009 9.118 0.427 10.252 -0.3533 1.0151 -0.2764 2370TIP3 H278010 9.045 0.364 10.135 -0.9683 0.0400 0.6103 2371TIP3 OH278011 2.367 10.745 0.357 0.3645 0.4772 0.5422 2371TIP3 H178012 2.381 10.711 0.446 1.4633 0.8260 0.5184 2371TIP3 H278013 2.277 10.779 0.359 0.7642 1.5745 1.8915 2372TIP3 OH278014 1.553 3.818 2.876 -0.1595 -0.5041 -0.0241 2372TIP3 H178015 1.647 3.817 2.890 0.1920 -0.2928 -2.0478 2372TIP3 H278016 1.540 3.776 2.791 -2.0825 -2.1298 0.9661 2373TIP3 OH278017 4.158 6.377 5.252 0.0341 0.0411 -0.2879 2373TIP3 H178018 4.121 6.445 5.195 -0.4280 0.4482 0.4900 2373TIP3 H278019 4.153 6.297 5.200 0.4765 0.5705 -1.1716 2374TIP3 OH278020 9.017 0.374 2.646 -0.3009 0.3033 0.3449 2374TIP3 H178021 8.928 0.353 2.674 -0.2433 -1.8812 -0.9139 2374TIP3 H278022 9.044 0.445 2.704 -3.4427 2.2499 -0.2961 2375TIP3 OH278023 11.551 10.375 4.604 0.5245 -0.4010 -0.2855 2375TIP3 H178024 11.476 10.399 4.659 -0.3953 1.1409 -2.1076 2375TIP3 H278025 11.520 10.385 4.515 3.1802 1.4394 -1.1435 2376TIP3 OH278026 0.822 3.153 2.786 -0.1102 0.1552 -0.9759 2376TIP3 H178027 0.779 3.105 2.715 -0.4912 0.0483 -0.6754 2376TIP3 H278028 0.910 3.169 2.753 -0.0892 -0.4324 -1.2317 2377TIP3 OH278029 0.408 2.219 5.241 -0.4385 0.2122 0.4360 2377TIP3 H178030 0.388 2.304 5.202 0.3640 0.8866 1.4337 2377TIP3 H278031 0.450 2.170 5.170 2.4856 1.9905 0.7756 2378TIP3 OH278032 1.327 4.930 15.033 -0.3530 0.0039 0.1568 2378TIP3 H178033 1.272 4.941 15.111 1.6270 2.0110 1.4158 2378TIP3 H278034 1.358 5.018 15.014 0.7007 -0.7473 -1.8023 2379TIP3 OH278035 11.690 0.546 10.170 0.2347 0.0890 -0.0264 2379TIP3 H178036 11.669 0.574 10.259 1.7696 0.4365 0.2541 2379TIP3 H278037 11.704 0.627 10.121 -1.0549 -0.0824 -0.7326 2380TIP3 OH278038 4.366 3.076 11.143 -0.1606 -0.1375 -0.3240 2380TIP3 H178039 4.418 3.156 11.147 0.5344 -0.5083 -1.3362 2380TIP3 H278040 4.311 3.078 11.221 -0.3410 1.4495 -0.4675 2381TIP3 OH278041 2.947 4.429 12.251 0.3506 -0.4699 -0.2417 2381TIP3 H178042 3.014 4.378 12.297 1.5148 0.9854 -0.2472 2381TIP3 H278043 2.983 4.444 12.164 0.5003 1.1175 0.0473 2382TIP3 OH278044 5.735 10.934 14.325 -0.3636 0.1915 -0.2427 2382TIP3 H178045 5.640 10.927 14.334 -0.5122 -1.3519 -2.3057 2382TIP3 H278046 5.749 10.962 14.235 1.1506 -0.8780 -0.3738 2383TIP3 OH278047 7.865 7.990 15.016 0.7978 0.0831 0.3551 2383TIP3 H178048 7.838 8.080 14.997 0.1260 -0.5894 -2.2272 2383TIP3 H278049 7.783 7.942 15.028 1.1384 -0.2728 1.2977 2384TIP3 OH278050 3.941 3.940 12.402 0.5914 -0.4745 -0.1099 2384TIP3 H178051 3.915 3.860 12.447 -0.5207 -0.1929 -0.2305 2384TIP3 H278052 3.882 3.945 12.327 1.7286 -0.3878 -1.0324 2385TIP3 OH278053 6.510 9.414 1.883 -0.5146 -0.3874 -0.4488 2385TIP3 H178054 6.563 9.453 1.813 0.5760 0.6416 0.8981 2385TIP3 H278055 6.432 9.382 1.838 0.0052 0.5139 -2.0980 2386TIP3 OH278056 1.811 7.542 14.862 -0.2134 0.0365 -0.0464 2386TIP3 H178057 1.876 7.555 14.931 -0.6299 -1.6853 0.7129 2386TIP3 H278058 1.860 7.552 14.780 0.1284 2.9160 0.4187 2387TIP3 OH278059 6.823 1.199 10.205 0.0617 -0.1136 -0.3112 2387TIP3 H178060 6.789 1.148 10.278 1.5313 -0.1547 0.3846 2387TIP3 H278061 6.800 1.290 10.225 0.9126 -0.0629 0.4932 2388TIP3 OH278062 6.254 2.537 0.707 -0.4899 0.9054 -0.4434 2388TIP3 H178063 6.260 2.552 0.613 -1.0395 1.3317 -0.4108 2388TIP3 H278064 6.330 2.582 0.743 0.3043 -0.1316 -0.7761 2389TIP3 OH278065 3.866 11.519 0.491 -0.1414 -0.0786 0.1709 2389TIP3 H178066 3.833 11.606 0.515 -0.7773 -0.2293 -0.1550 2389TIP3 H278067 3.923 11.536 0.416 -0.7686 -0.0155 -0.2994 2390TIP3 OH278068 0.904 3.196 2.330 -0.1937 0.4507 0.1767 2390TIP3 H178069 0.898 3.117 2.383 -1.2899 -0.4792 -1.2426 2390TIP3 H278070 0.982 3.183 2.276 -0.3825 0.3292 -0.0676 2391TIP3 OH278071 0.705 0.793 2.000 -0.3364 0.1290 0.1928 2391TIP3 H178072 0.711 0.770 2.092 0.1912 -0.1651 0.0900 2391TIP3 H278073 0.704 0.889 1.999 -2.1915 0.1486 0.6066 2392TIP3 OH278074 0.381 9.505 10.046 -0.3488 -0.2195 -0.2871 2392TIP3 H178075 0.381 9.414 10.075 -1.1827 0.0259 0.5309 2392TIP3 H278076 0.459 9.543 10.087 -0.8810 -0.1743 0.7172 2393TIP3 OH278077 12.081 9.305 13.367 -0.3266 0.8729 0.3664 2393TIP3 H178078 12.090 9.365 13.441 0.4075 0.6722 0.4523 2393TIP3 H278079 12.066 9.219 13.408 0.2855 0.7280 0.2991 2394TIP3 OH278080 1.282 4.448 14.129 -0.1367 -0.1555 -0.4617 2394TIP3 H178081 1.377 4.435 14.119 -0.1280 -1.5024 1.1051 2394TIP3 H278082 1.261 4.514 14.063 2.1010 1.0927 -0.0475 2395TIP3 OH278083 9.156 9.128 2.986 0.1837 0.8330 0.0105 2395TIP3 H178084 9.152 9.034 2.967 -0.1923 0.8972 -0.2422 2395TIP3 H278085 9.198 9.133 3.072 -0.9475 0.3654 0.6090 2396TIP3 OH278086 8.052 5.831 3.020 -0.0218 0.3502 -0.0539 2396TIP3 H178087 8.063 5.914 2.974 0.4601 0.6993 0.6553 2396TIP3 H278088 7.991 5.780 2.966 0.6401 0.6758 -1.1314 2397TIP3 OH278089 9.910 2.817 1.769 0.4337 -0.3116 -0.1039 2397TIP3 H178090 9.930 2.844 1.858 0.5897 4.3126 -1.3012 2397TIP3 H278091 9.995 2.795 1.731 0.5499 -0.8341 0.4433 2398TIP3 OH278092 12.044 8.940 12.052 0.5819 -0.0852 -0.8774 2398TIP3 H178093 12.032 8.890 11.971 -1.0964 -1.0427 -0.0876 2398TIP3 H278094 12.003 8.886 12.120 -0.4489 1.9283 0.1699 2399TIP3 OH278095 9.584 11.261 4.594 -0.1440 -0.2182 -0.1810 2399TIP3 H178096 9.566 11.222 4.508 -0.3711 3.0023 -1.7607 2399TIP3 H278097 9.679 11.267 4.598 -0.1251 -0.5356 -0.0871 2400TIP3 OH278098 8.788 11.877 8.797 -0.1342 0.4527 -0.0984 2400TIP3 H178099 8.753 11.880 8.886 0.7100 0.4944 0.2409 2400TIP3 H278100 8.851 11.805 8.799 -0.7432 -0.1200 -0.9060 2401TIP3 OH278101 3.978 11.112 2.389 0.0665 -0.2559 0.9466 2401TIP3 H178102 3.887 11.122 2.358 0.3386 0.4889 0.3625 2401TIP3 H278103 3.979 11.156 2.474 0.6091 2.5442 -0.4309 2402TIP3 OH278104 11.409 4.864 5.634 -0.9437 -0.1049 -0.5684 2402TIP3 H178105 11.381 4.942 5.682 1.3076 0.4032 0.0056 2402TIP3 H278106 11.501 4.853 5.656 -0.7472 -1.9411 -2.0111 2403TIP3 OH278107 8.674 1.480 3.097 0.2114 0.5917 0.1553 2403TIP3 H178108 8.648 1.442 3.181 -0.8304 2.4074 0.7127 2403TIP3 H278109 8.612 1.443 3.033 0.6179 -0.3186 0.2702 2404TIP3 OH278110 8.124 5.856 12.424 -0.5461 0.1123 0.0157 2404TIP3 H178111 8.078 5.790 12.371 -1.8815 -0.1220 1.4041 2404TIP3 H278112 8.210 5.864 12.382 -0.7658 -1.6633 -0.8773 2405TIP3 OH278113 9.341 2.575 10.642 0.3430 0.5160 0.4160 2405TIP3 H178114 9.406 2.510 10.615 0.5116 1.3146 -1.2589 2405TIP3 H278115 9.257 2.535 10.620 0.4019 0.4851 0.2441 2406TIP3 OH278116 5.309 1.465 13.785 0.1864 -0.1374 -0.2017 2406TIP3 H178117 5.340 1.508 13.865 1.0728 -0.7798 -0.1903 2406TIP3 H278118 5.387 1.427 13.746 -0.6965 -2.8453 0.4600 2407TIP3 OH278119 7.570 1.942 14.892 0.5186 0.1397 -0.3106 2407TIP3 H178120 7.510 2.009 14.861 -0.9401 1.3425 4.3388 2407TIP3 H278121 7.629 1.988 14.952 1.9129 -2.1608 0.2180 2408TIP3 OH278122 5.242 3.104 11.123 -0.1101 0.3886 -0.2707 2408TIP3 H178123 5.328 3.134 11.153 0.2520 -1.7783 1.0153 2408TIP3 H278124 5.260 3.056 11.043 0.0108 -0.8038 0.4601 2409TIP3 OH278125 4.240 2.456 12.897 0.1424 0.0683 0.4844 2409TIP3 H178126 4.331 2.430 12.880 -0.6307 -1.7374 -1.5385 2409TIP3 H278127 4.246 2.545 12.931 2.6738 -0.1602 0.8738 2410TIP3 OH278128 8.242 2.097 0.674 0.1186 -0.2244 0.2274 2410TIP3 H178129 8.256 2.046 0.753 1.0742 -0.1966 0.0932 2410TIP3 H278130 8.270 2.040 0.603 -1.6174 -0.5952 -0.1869 2411TIP3 OH278131 10.456 7.945 12.930 -0.3077 0.7417 -0.2073 2411TIP3 H178132 10.519 7.876 12.908 0.9117 1.9272 -0.5701 2411TIP3 H278133 10.388 7.900 12.980 -0.2407 -0.9724 -1.5370 2412TIP3 OH278134 4.761 9.393 14.751 0.3453 -0.6633 0.1488 2412TIP3 H178135 4.747 9.347 14.834 1.8882 -0.6238 0.4528 2412TIP3 H278136 4.676 9.432 14.731 -0.3853 -1.7359 1.0519 2413TIP3 OH278137 6.100 2.917 1.889 -0.4794 0.6673 -0.6371 2413TIP3 H178138 6.090 2.921 1.794 -2.0359 0.7296 -0.4913 2413TIP3 H278139 6.136 2.830 1.906 2.3433 1.5797 -1.4299 2414TIP3 OH278140 6.386 0.116 3.676 0.3664 -0.2793 -0.2434 2414TIP3 H178141 6.366 0.122 3.583 1.2650 1.1584 -0.3759 2414TIP3 H278142 6.400 0.023 3.692 0.0315 -0.5568 -1.5065 2415TIP3 OH278143 8.126 10.733 0.772 0.0949 -0.0059 -0.2279 2415TIP3 H178144 8.203 10.697 0.816 -0.1048 0.2739 0.3498 2415TIP3 H278145 8.058 10.668 0.785 0.5908 -0.9296 -1.9477 2416TIP3 OH278146 0.807 1.005 13.133 0.3295 -0.4090 0.3453 2416TIP3 H178147 0.737 0.996 13.198 -0.2146 0.9220 -0.0370 2416TIP3 H278148 0.871 1.062 13.175 -0.0942 0.5847 -0.3147 2417TIP3 OH278149 3.422 9.160 3.869 -0.5526 -0.0183 -0.0138 2417TIP3 H178150 3.342 9.213 3.863 -0.7593 -0.4128 -0.9935 2417TIP3 H278151 3.493 9.223 3.871 -0.8548 0.3230 -0.0176 2418TIP3 OH278152 1.429 0.307 11.937 -0.3200 -0.1229 0.0473 2418TIP3 H178153 1.499 0.273 11.993 -0.3818 -1.0920 -0.4329 2418TIP3 H278154 1.351 0.259 11.965 -1.2277 2.1894 1.7776 2419TIP3 OH278155 8.449 9.174 14.491 -0.6192 -0.0430 0.1513 2419TIP3 H178156 8.419 9.216 14.572 0.9772 1.3167 0.0945 2419TIP3 H278157 8.435 9.241 14.423 0.3582 -0.2356 -0.2488 2420TIP3 OH278158 7.733 2.050 13.893 1.1053 -0.1004 -0.4832 2420TIP3 H178159 7.655 2.020 13.939 2.1670 -1.3753 0.5808 2420TIP3 H278160 7.702 2.120 13.835 -0.7119 -0.2154 0.2917 2421TIP3 OH278161 8.102 8.078 1.173 -0.3588 0.4624 0.5317 2421TIP3 H178162 8.120 7.998 1.123 0.1591 1.6210 -1.2338 2421TIP3 H278163 8.043 8.050 1.243 -1.8222 -1.1401 -1.2301 2422TIP3 OH278164 5.450 6.463 4.731 -0.0615 -0.0498 -0.2391 2422TIP3 H178165 5.507 6.486 4.657 -0.6815 -2.2742 -1.5068 2422TIP3 H278166 5.496 6.391 4.774 0.0604 0.9163 1.3166 2423TIP3 OH278167 8.789 0.894 11.057 0.4218 -0.8799 0.0604 2423TIP3 H178168 8.781 0.900 10.962 0.1801 -1.9862 -0.0013 2423TIP3 H278169 8.722 0.831 11.083 -2.0174 1.9568 1.3986 2424TIP3 OH278170 7.803 5.893 14.173 0.5446 -0.1738 0.2180 2424TIP3 H178171 7.856 5.816 14.192 2.0862 0.5753 -0.8647 2424TIP3 H278172 7.855 5.967 14.203 -0.3685 0.5309 0.1161 2425TIP3 OH278173 2.418 4.674 11.132 0.7282 -0.1221 -0.1681 2425TIP3 H178174 2.506 4.637 11.137 0.3133 -1.4801 -1.8100 2425TIP3 H278175 2.431 4.769 11.125 2.0238 -0.2563 0.3194 2426TIP3 OH278176 4.908 2.965 14.924 -0.7158 0.2203 -0.3796 2426TIP3 H178177 4.941 3.049 14.956 3.6945 -0.8621 -1.3986 2426TIP3 H278178 4.923 2.904 14.997 -0.2352 -0.3792 -0.9720 2427TIP3 OH278179 4.871 3.471 10.737 0.3536 0.9865 0.1099 2427TIP3 H178180 4.836 3.546 10.785 1.3432 1.6577 -0.1865 2427TIP3 H278181 4.795 3.436 10.690 -0.6751 0.2239 2.2169 2428TIP3 OH278182 10.456 4.607 13.765 0.0375 0.6745 0.3989 2428TIP3 H178183 10.544 4.619 13.799 -1.0485 2.0667 2.9647 2428TIP3 H278184 10.469 4.571 13.677 3.0764 -1.2225 1.4900 2429TIP3 OH278185 2.724 2.338 9.355 -0.3979 0.3401 -0.0800 2429TIP3 H178186 2.744 2.431 9.347 -0.7339 0.2461 -2.9091 2429TIP3 H278187 2.788 2.305 9.419 0.8194 2.1891 -0.2723 2430TIP3 OH278188 2.949 2.727 0.236 0.1514 -0.0394 -0.3578 2430TIP3 H178189 2.952 2.802 0.295 -1.5356 -0.7303 0.7034 2430TIP3 H278190 2.855 2.708 0.228 0.5197 -1.7568 -0.9317 2431TIP3 OH278191 5.208 12.043 0.442 -0.6526 -0.4819 -0.2865 2431TIP3 H178192 5.150 11.988 0.390 -1.6770 -0.5241 0.8515 2431TIP3 H278193 5.219 11.996 0.525 0.4781 -0.1484 -0.2267 2432TIP3 OH278194 9.098 7.754 13.842 0.6204 -0.4355 0.0559 2432TIP3 H178195 9.024 7.693 13.849 1.8780 -1.8574 2.0428 2432TIP3 H278196 9.142 7.748 13.927 0.8448 3.2850 0.3439 2433TIP3 OH278197 7.943 5.285 10.570 0.0349 0.3030 0.8021 2433TIP3 H178198 7.894 5.204 10.586 0.5348 -0.2995 -0.5786 2433TIP3 H278199 7.912 5.345 10.638 -1.9327 -0.3595 0.5794 2434TIP3 OH278200 5.295 7.042 10.553 -0.5177 -0.4774 0.1202 2434TIP3 H178201 5.213 7.039 10.604 0.3573 -1.7936 1.5535 2434TIP3 H278202 5.364 7.047 10.619 0.6629 -1.9239 -0.9364 2435TIP3 OH278203 5.464 1.031 14.673 0.0591 -0.4622 0.4332 2435TIP3 H178204 5.496 1.007 14.760 1.3645 1.0780 0.4149 2435TIP3 H278205 5.460 1.126 14.675 -0.3081 -0.4269 -1.0762 2436TIP3 OH278206 9.828 6.372 1.693 0.3473 -0.4481 0.3346 2436TIP3 H178207 9.902 6.313 1.707 0.6936 -0.2983 -0.7701 2436TIP3 H278208 9.808 6.407 1.780 1.5416 -0.5181 0.6500 2437TIP3 OH278209 10.770 3.076 12.820 0.1528 -0.0568 -0.0719 2437TIP3 H178210 10.856 3.079 12.779 0.8274 0.2259 1.2962 2437TIP3 H278211 10.783 3.114 12.907 -0.4217 -3.4369 1.7024 2438TIP3 OH278212 7.278 9.128 0.427 -0.9923 -0.3758 -0.3704 2438TIP3 H178213 7.286 9.115 0.332 1.0158 1.2786 -0.5005 2438TIP3 H278214 7.367 9.148 0.456 -1.9592 1.7128 1.4468 2439TIP3 OH278215 8.285 3.534 10.425 0.1399 0.0813 0.1195 2439TIP3 H178216 8.232 3.455 10.416 0.2620 -0.0508 0.5301 2439TIP3 H278217 8.271 3.561 10.516 1.8020 -0.6962 0.6533 2440TIP3 OH278218 6.588 9.086 10.868 -0.2340 0.1610 -0.4022 2440TIP3 H178219 6.668 9.070 10.918 -0.3547 0.9359 0.0430 2440TIP3 H278220 6.570 9.002 10.825 0.5417 -0.1606 -0.1138 2441TIP3 OH278221 7.717 10.945 4.521 -0.0730 -0.3369 0.2036 2441TIP3 H178222 7.659 10.884 4.565 -1.7356 1.0340 0.0159 2441TIP3 H278223 7.698 10.934 4.428 0.2391 -0.1293 0.1136 2442TIP3 OH278224 8.087 4.442 10.109 0.0255 0.1369 0.3500 2442TIP3 H178225 8.079 4.371 10.174 0.9318 1.4956 2.0428 2442TIP3 H278226 8.135 4.511 10.155 1.0345 1.0510 -1.9113 2443TIP3 OH278227 11.588 2.095 9.227 -0.0330 0.1804 -0.1820 2443TIP3 H178228 11.678 2.107 9.197 0.0028 -0.7185 -0.4755 2443TIP3 H278229 11.563 2.009 9.194 -0.6763 0.0130 0.6831 2444TIP3 OH278230 5.723 8.954 10.223 0.5014 0.1957 0.0904 2444TIP3 H178231 5.778 8.890 10.179 1.5712 1.2458 -0.1480 2444TIP3 H278232 5.705 9.021 10.156 1.5175 1.4242 1.0011 2445TIP3 OH278233 10.610 4.381 3.231 -0.0601 -0.5245 0.5680 2445TIP3 H178234 10.698 4.374 3.195 -0.7901 0.2011 -1.4858 2445TIP3 H278235 10.586 4.291 3.255 1.1186 -0.7584 0.9222 2446TIP3 OH278236 1.276 9.694 10.663 0.1294 0.2588 0.2556 2446TIP3 H178237 1.353 9.749 10.673 0.2324 0.0330 0.7155 2446TIP3 H278238 1.233 9.697 10.748 0.0472 -0.2310 0.2337 2447TIP3 OH278239 6.186 3.833 4.586 -0.1453 -0.1068 -0.0438 2447TIP3 H178240 6.231 3.821 4.502 0.2985 -0.2160 0.2044 2447TIP3 H278241 6.109 3.776 4.581 -1.2692 1.4187 -1.1858 2448TIP3 OH278242 4.751 5.058 14.132 0.1787 -0.0282 0.1476 2448TIP3 H178243 4.705 4.975 14.145 0.5158 0.0763 2.2318 2448TIP3 H278244 4.840 5.032 14.107 -0.0218 -0.2588 -0.3524 2449TIP3 OH278245 3.089 7.485 14.919 -0.4380 0.5241 0.0115 2449TIP3 H178246 3.127 7.510 15.004 2.4295 -0.0295 -0.9915 2449TIP3 H278247 2.995 7.496 14.931 -0.1945 0.1376 3.3835 2450TIP3 OH278248 9.823 0.630 3.990 0.2758 0.0385 -0.0017 2450TIP3 H178249 9.827 0.537 3.970 -0.8368 -0.0546 0.1808 2450TIP3 H278250 9.856 0.673 3.911 0.8417 -0.5034 -0.0681 2451TIP3 OH278251 1.510 9.603 15.092 0.1262 0.1291 0.0895 2451TIP3 H178252 1.463 9.678 15.129 0.5106 1.0761 -1.2771 2451TIP3 H278253 1.596 9.638 15.069 0.6569 -0.9816 0.3076 2452TIP3 OH278254 9.835 6.753 11.502 -0.2750 -0.3246 0.2446 2452TIP3 H178255 9.888 6.703 11.440 -0.2811 0.3094 -0.2749 2452TIP3 H278256 9.898 6.806 11.551 -0.0305 -2.2800 2.2032 2453TIP3 OH278257 3.045 7.937 1.599 0.5548 -0.8632 -0.7027 2453TIP3 H178258 2.964 7.909 1.556 0.5978 0.6672 -1.8599 2453TIP3 H278259 3.091 7.989 1.533 0.6009 1.6572 1.1537 2454TIP3 OH278260 9.610 1.714 0.097 0.0060 -0.4925 0.3767 2454TIP3 H178261 9.607 1.722 0.001 -0.8846 -1.3412 0.3151 2454TIP3 H278262 9.523 1.681 0.120 0.3975 -0.8028 1.4317 2455TIP3 OH278263 10.488 10.125 3.338 -0.2201 -0.2084 -0.0299 2455TIP3 H178264 10.510 10.216 3.322 0.6341 -0.6155 -1.2408 2455TIP3 H278265 10.394 10.120 3.321 -0.0396 0.1904 -1.1991 2456TIP3 OH278266 0.525 1.519 5.641 0.1802 0.0931 -0.4739 2456TIP3 H178267 0.598 1.511 5.702 -0.0503 0.3809 -0.1579 2456TIP3 H278268 0.566 1.515 5.555 0.5145 -0.2503 -0.3028 2457TIP3 OH278269 7.915 9.894 0.033 -0.6556 0.2549 0.4217 2457TIP3 H178270 7.888 9.976 15.452 -1.5975 -0.2767 -0.0487 2457TIP3 H278271 7.911 9.913 0.127 -1.2756 0.6248 0.3299 2458TIP3 OH278272 11.404 3.768 5.589 0.5008 -0.1840 -0.1288 2458TIP3 H178273 11.453 3.686 5.581 0.9956 0.0981 -0.0470 2458TIP3 H278274 11.425 3.799 5.677 -1.8831 -1.3581 0.9392 2459TIP3 OH278275 7.199 2.574 14.628 -0.3802 -0.2304 0.0687 2459TIP3 H178276 7.163 2.658 14.656 0.1203 0.1704 -0.4620 2459TIP3 H278277 7.139 2.509 14.664 -1.4852 0.4105 -0.5531 2460TIP3 OH278278 6.412 9.215 11.618 0.1695 -0.8563 -0.0705 2460TIP3 H178279 6.408 9.251 11.707 -2.7727 -0.5983 -0.2303 2460TIP3 H278280 6.322 9.195 11.596 0.5946 0.4410 -3.5762 2461TIP3 OH278281 7.410 3.367 15.117 0.1056 0.2379 0.6046 2461TIP3 H178282 7.320 3.378 15.145 0.1572 -0.5936 1.1581 2461TIP3 H278283 7.462 3.384 15.195 0.3714 -0.1645 0.5207 2462TIP3 OH278284 8.752 8.809 13.329 0.0897 0.5781 0.0157 2462TIP3 H178285 8.741 8.760 13.248 1.3577 -1.1194 0.8059 2462TIP3 H278286 8.835 8.778 13.365 -0.4634 1.2255 2.0083 2463TIP3 OH278287 3.487 4.374 15.444 0.0035 0.1511 -0.2342 2463TIP3 H178288 3.522 4.416 15.365 -1.0382 2.9923 0.6812 2463TIP3 H278289 3.395 4.357 15.423 -0.4840 1.6260 0.5419 2464TIP3 OH278290 2.513 11.997 4.802 -0.4228 0.2452 -0.1127 2464TIP3 H178291 2.461 12.002 4.883 -1.0150 1.3741 -0.5408 2464TIP3 H278292 2.524 11.903 4.786 0.5195 -0.0198 1.7771 2465TIP3 OH278293 10.423 3.484 11.550 0.2684 0.4377 0.1389 2465TIP3 H178294 10.503 3.468 11.501 1.9834 -1.5297 3.2749 2465TIP3 H278295 10.353 3.449 11.494 1.7994 0.2673 -1.7646 2466TIP3 OH278296 2.274 7.917 4.709 0.9110 0.1513 -0.2378 2466TIP3 H178297 2.234 7.895 4.793 3.5471 0.1111 1.1183 2466TIP3 H278298 2.202 7.950 4.656 -0.8005 0.5088 2.1472 2467TIP3 OH278299 9.933 7.180 3.373 -0.2263 -0.1765 1.0279 2467TIP3 H178300 9.999 7.111 3.378 0.0077 0.0158 0.6235 2467TIP3 H278301 9.932 7.206 3.281 1.4636 2.0454 1.5186 2468TIP3 OH278302 8.878 5.416 4.307 -0.0408 1.0176 0.0038 2468TIP3 H178303 8.961 5.371 4.292 0.0461 0.9731 0.6012 2468TIP3 H278304 8.881 5.443 4.398 -0.5092 1.3834 -0.0843 2469TIP3 OH278305 9.905 8.390 12.471 0.2664 0.1651 -0.5886 2469TIP3 H178306 9.944 8.324 12.415 -2.1732 -1.7005 -0.2569 2469TIP3 H278307 9.838 8.432 12.417 -0.0788 0.4213 0.0153 2470TIP3 OH278308 0.387 3.462 4.532 -0.0859 0.2715 -0.0166 2470TIP3 H178309 0.373 3.450 4.438 -0.3175 0.7676 -0.0485 2470TIP3 H278310 0.300 3.478 4.567 0.0107 0.1654 0.2713 2471TIP3 OH278311 5.761 1.541 4.669 0.2070 0.0741 0.3544 2471TIP3 H178312 5.702 1.496 4.608 1.0965 -0.1816 -0.3473 2471TIP3 H278313 5.792 1.472 4.728 3.0770 -0.8059 -1.8932 2472TIP3 OH278314 2.072 5.985 11.559 -0.4460 0.3455 -1.1435 2472TIP3 H178315 2.139 6.053 11.565 -0.0458 -0.0512 -1.0815 2472TIP3 H278316 2.104 5.914 11.615 -1.0773 0.2857 -0.8479 2473TIP3 OH278317 10.924 9.256 12.725 -0.4927 0.3954 0.2558 2473TIP3 H178318 10.891 9.345 12.713 -1.6561 -0.1406 -0.6313 2473TIP3 H278319 10.888 9.207 12.652 0.7186 -0.6625 0.3430 2474TIP3 OH278320 8.770 4.736 11.706 0.4743 0.2000 -0.7948 2474TIP3 H178321 8.683 4.774 11.717 0.5469 0.0884 0.2631 2474TIP3 H278322 8.775 4.667 11.772 0.4129 -1.5961 -2.5523 2475TIP3 OH278323 1.917 3.770 10.908 -0.6639 -0.3030 0.3421 2475TIP3 H178324 1.910 3.784 11.002 1.3673 -1.3564 0.7031 2475TIP3 H278325 1.989 3.827 10.881 -1.2762 0.0415 -0.5997 2476TIP3 OH278326 8.583 11.820 10.439 0.2517 -0.2382 0.5191 2476TIP3 H178327 8.578 11.813 10.344 -0.0249 -1.3069 0.5973 2476TIP3 H278328 8.605 11.731 10.468 -1.1280 -0.2741 1.5510 2477TIP3 OH278329 2.579 5.483 13.017 0.1076 0.0318 -0.5188 2477TIP3 H178330 2.615 5.460 12.932 0.1728 1.2293 -0.8227 2477TIP3 H278331 2.653 5.519 13.066 -0.3303 1.0994 -0.6226 2478TIP3 OH278332 7.653 4.823 2.726 -0.0455 -0.3610 0.7247 2478TIP3 H178333 7.624 4.769 2.653 -0.8410 -1.6231 1.9281 2478TIP3 H278334 7.743 4.847 2.705 -0.2640 -0.7088 -0.6467 2479TIP3 OH278335 9.817 6.978 10.517 0.0582 0.1276 -0.1889 2479TIP3 H178336 9.857 7.049 10.468 2.2874 -1.2054 -0.4461 2479TIP3 H278337 9.751 6.942 10.457 -0.1402 1.0836 -0.5617 2480TIP3 OH278338 3.386 9.035 11.796 -0.5486 0.0315 0.4823 2480TIP3 H178339 3.482 9.039 11.801 -0.4648 -0.9266 -0.1365 2480TIP3 H278340 3.363 9.099 11.729 -0.3440 0.2620 0.6303 2481TIP3 OH278341 5.646 4.741 15.210 0.1667 -0.8249 0.0591 2481TIP3 H178342 5.600 4.781 15.283 0.6418 2.3388 -1.1807 2481TIP3 H278343 5.577 4.709 15.153 -0.3634 -0.0692 0.2588 2482TIP3 OH278344 3.846 4.193 14.246 -0.2761 0.1500 0.3841 2482TIP3 H178345 3.875 4.102 14.244 -0.4482 0.0783 -2.0136 2482TIP3 H278346 3.757 4.189 14.280 -0.9648 -0.8667 -1.3866 2483TIP3 OH278347 1.376 12.011 10.822 0.3466 0.1588 -0.0889 2483TIP3 H178348 1.367 11.916 10.818 1.3355 0.0088 0.8978 2483TIP3 H278349 1.294 12.044 10.786 0.9570 -1.0191 -2.8716 2484TIP3 OH278350 9.013 0.474 13.805 0.4699 -0.6817 -0.6441 2484TIP3 H178351 9.102 0.504 13.785 0.7421 -1.4952 -0.6965 2484TIP3 H278352 9.013 0.463 13.900 0.1320 0.2066 -0.5330 2485TIP3 OH278353 4.199 5.543 2.473 -0.6514 0.3797 -0.0131 2485TIP3 H178354 4.138 5.559 2.402 0.6573 -2.2695 -1.9012 2485TIP3 H278355 4.279 5.511 2.430 0.4980 -0.5441 2.5867 2486TIP3 OH278356 10.546 2.014 14.444 -0.1558 -0.1183 -0.5396 2486TIP3 H178357 10.471 1.964 14.411 -2.5750 1.8935 1.4585 2486TIP3 H278358 10.516 2.105 14.443 2.1470 0.7415 0.6833 2487TIP3 OH278359 0.085 0.771 5.151 0.5623 0.1493 0.3644 2487TIP3 H178360 12.113 0.762 5.152 0.2370 2.1958 -1.7245 2487TIP3 H278361 0.101 0.856 5.192 1.3748 0.3145 -0.2784 2488TIP3 OH278362 11.507 10.663 11.512 -0.0304 -0.1960 -0.2611 2488TIP3 H178363 11.589 10.687 11.470 0.7569 -1.4754 0.4844 2488TIP3 H278364 11.446 10.732 11.487 1.3843 1.0387 -0.4434 2489TIP3 OH278365 10.095 0.721 12.120 -0.3190 0.0507 -0.0548 2489TIP3 H178366 10.162 0.779 12.155 -0.9864 0.9959 -0.3064 2489TIP3 H278367 10.133 0.686 12.040 -0.8217 2.1420 -1.2984 2490TIP3 OH278368 11.425 1.644 13.673 0.1123 -0.4210 0.7092 2490TIP3 H178369 11.346 1.641 13.727 -0.1030 0.6177 0.4812 2490TIP3 H278370 11.409 1.581 13.603 -1.7277 1.6269 -0.8793 2491TIP3 OH278371 2.487 6.518 1.672 -0.3925 -0.1853 0.2429 2491TIP3 H178372 2.571 6.493 1.710 0.1599 1.9730 0.5840 2491TIP3 H278373 2.485 6.477 1.586 0.8020 -0.6133 0.4092 2492TIP3 OH278374 1.351 9.039 12.532 -0.1305 -0.8489 0.0211 2492TIP3 H178375 1.266 9.032 12.575 -1.4915 -0.2725 -2.3569 2492TIP3 H278376 1.338 8.997 12.446 2.0036 -0.7733 -0.4088 2493TIP3 OH278377 6.068 0.844 1.844 0.1956 -0.2801 -0.7072 2493TIP3 H178378 6.117 0.832 1.763 -1.0575 -0.4076 -1.4841 2493TIP3 H278379 6.060 0.939 1.854 -1.3429 -0.2409 -1.8573 2494TIP3 OH278380 3.976 10.873 3.893 0.3000 -0.9678 -0.5049 2494TIP3 H178381 4.052 10.846 3.840 0.6817 -0.4774 -0.2138 2494TIP3 H278382 3.914 10.801 3.884 -0.0288 -0.5198 -2.3687 2495TIP3 OH278383 6.076 3.969 11.244 0.1857 0.9487 -0.3116 2495TIP3 H178384 6.170 3.953 11.231 -0.2009 0.2129 -2.7346 2495TIP3 H278385 6.054 3.921 11.323 0.9513 -3.1672 -2.3363 2496TIP3 OH278386 4.601 9.438 0.253 -0.0580 -1.1191 0.3055 2496TIP3 H178387 4.603 9.430 0.158 0.3960 -2.2338 0.3926 2496TIP3 H278388 4.693 9.433 0.279 -0.0253 0.7292 0.7182 2497TIP3 OH278389 8.613 11.559 1.826 0.2370 0.2923 0.0108 2497TIP3 H178390 8.537 11.505 1.807 -1.5269 1.8455 2.1584 2497TIP3 H278391 8.681 11.496 1.851 -0.4746 -1.0930 -1.3614 2498TIP3 OH278392 12.012 9.664 3.028 0.1070 -0.0797 -0.1534 2498TIP3 H178393 12.021 9.730 3.097 -0.6519 0.1978 -0.3056 2498TIP3 H278394 12.061 9.588 3.060 -1.7325 -0.6187 1.5610 2499TIP3 OH278395 4.893 0.457 14.638 -0.0318 -0.0304 0.2287 2499TIP3 H178396 4.882 0.552 14.638 -0.6288 -0.0949 0.0610 2499TIP3 H278397 4.834 0.426 14.707 -0.2566 -0.3226 -0.0903 2500TIP3 OH278398 7.908 4.803 4.925 -0.3869 0.3003 0.5242 2500TIP3 H178399 7.965 4.766 4.994 -1.3551 -0.1908 1.0881 2500TIP3 H278400 7.819 4.786 4.956 -0.8484 0.5816 -0.5955 2501TIP3 OH278401 9.923 11.165 3.924 0.4075 0.2065 -0.1625 2501TIP3 H178402 9.952 11.246 3.965 2.8159 -1.7687 2.4670 2501TIP3 H278403 9.982 11.153 3.849 0.2466 0.6858 -0.3724 2502TIP3 OH278404 10.876 7.211 0.737 0.3265 -0.0220 -0.2367 2502TIP3 H178405 10.836 7.219 0.650 0.0831 0.3471 -0.0939 2502TIP3 H278406 10.970 7.200 0.718 0.5652 2.0625 -0.5249 2503TIP3 OH278407 3.157 2.829 1.734 0.5353 -0.0311 -0.2653 2503TIP3 H178408 3.163 2.912 1.687 -0.2707 0.7182 0.9049 2503TIP3 H278409 3.178 2.851 1.824 0.4001 -1.1323 0.0543 2504TIP3 OH278410 11.196 2.036 0.914 1.0245 0.0998 0.4055 2504TIP3 H178411 11.281 1.993 0.908 1.4503 1.1083 -1.8210 2504TIP3 H278412 11.217 2.128 0.934 0.6096 0.6481 -1.4706 2505TIP3 OH278413 5.669 11.313 1.648 0.0847 0.5767 -0.2355 2505TIP3 H178414 5.681 11.408 1.652 -1.5830 0.8662 -1.1903 2505TIP3 H278415 5.705 11.287 1.563 -2.1618 0.8640 -1.3453 2506TIP3 OH278416 6.234 1.472 15.262 -0.2204 0.2490 -0.1032 2506TIP3 H178417 6.142 1.485 15.238 -0.3303 -0.2399 0.0345 2506TIP3 H278418 6.241 1.505 15.351 0.0496 1.5147 -0.5727 2507TIP3 OH278419 5.777 4.987 15.312 -0.3284 0.2604 -0.3869 2507TIP3 H178420 5.766 4.968 15.405 0.1611 1.9059 0.0454 2507TIP3 H278421 5.740 4.911 15.267 0.7502 -1.2481 1.1484 2508TIP3 OH278422 11.748 1.825 4.868 0.0198 0.3553 -0.2047 2508TIP3 H178423 11.722 1.916 4.885 0.1084 0.5975 -1.3083 2508TIP3 H278424 11.714 1.806 4.781 0.9670 -0.3079 -0.4458 2509TIP3 OH278425 4.577 10.127 5.629 -0.0359 -0.7660 -0.2384 2509TIP3 H178426 4.595 10.081 5.711 0.5174 -1.3706 -0.6871 2509TIP3 H278427 4.485 10.107 5.610 -1.0463 1.6396 1.6256 2510TIP3 OH278428 9.865 3.770 11.306 0.3923 -0.5687 -0.5405 2510TIP3 H178429 9.770 3.773 11.318 0.4821 -3.1660 1.9760 2510TIP3 H278430 9.879 3.702 11.240 0.5177 0.4428 -1.5818 2511TIP3 OH278431 7.497 4.172 11.909 0.0801 -0.2211 -0.2960 2511TIP3 H178432 7.505 4.192 12.002 -1.4094 -0.7930 -0.0105 2511TIP3 H278433 7.521 4.080 11.902 -0.6037 -0.4007 -0.3367 2512TIP3 OH278434 9.179 0.120 12.173 0.4921 0.6242 0.4778 2512TIP3 H178435 9.206 0.069 12.249 0.6058 0.5051 0.3596 2512TIP3 H278436 9.094 0.157 12.197 0.0549 -0.2332 0.2828 2513TIP3 OH278437 3.010 7.853 14.924 -0.5883 0.4642 -0.1551 2513TIP3 H178438 2.988 7.939 14.959 -2.9258 -0.1328 -0.0381 2513TIP3 H278439 3.031 7.869 14.832 1.1146 1.4076 0.3538 2514TIP3 OH278440 3.559 10.492 4.935 -0.3025 0.7168 0.0225 2514TIP3 H178441 3.579 10.520 4.846 0.8193 -1.1655 -0.3589 2514TIP3 H278442 3.517 10.407 4.925 2.9330 -1.2057 1.3268 2515TIP3 OH278443 0.995 10.990 4.598 0.6153 -0.0608 0.3090 2515TIP3 H178444 1.006 11.080 4.567 1.6906 -0.6299 -1.0610 2515TIP3 H278445 1.084 10.955 4.601 0.0579 -1.7507 -1.3216 2516TIP3 OH278446 0.021 0.092 10.846 0.2433 -0.5742 -0.5368 2516TIP3 H178447 0.035 12.123 10.825 1.3911 -0.0506 -2.3153 2516TIP3 H278448 12.050 0.101 10.852 -0.2597 -1.0572 -4.8291 2517TIP3 OH278449 3.804 3.648 13.461 0.3211 -0.5928 0.3944 2517TIP3 H178450 3.764 3.561 13.460 -0.5925 -0.2122 1.4398 2517TIP3 H278451 3.800 3.676 13.553 -0.4171 0.9926 -0.0773 2518TIP3 OH278452 10.178 9.765 9.153 -0.3765 0.4236 0.1288 2518TIP3 H178453 10.107 9.766 9.089 1.8739 0.6153 -2.5810 2518TIP3 H278454 10.205 9.673 9.157 0.2409 0.5828 -0.1644 2519TIP3 OH278455 7.698 2.789 9.831 0.4314 0.3660 0.1546 2519TIP3 H178456 7.621 2.812 9.881 0.7926 0.3341 0.7315 2519TIP3 H278457 7.770 2.836 9.873 0.7409 0.3324 -0.3231 2520TIP3 OH278458 9.654 8.540 1.301 0.6222 -0.4686 -0.1631 2520TIP3 H178459 9.700 8.625 1.299 0.7220 -0.5337 -1.5129 2520TIP3 H278460 9.638 8.524 1.394 1.3078 0.6551 0.1729 2521TIP3 OH278461 10.798 0.163 13.353 0.1947 -0.1143 0.3748 2521TIP3 H178462 10.816 0.181 13.260 -2.1207 -0.7125 -0.2545 2521TIP3 H278463 10.801 0.249 13.395 -1.7214 0.6411 -0.8785 2522TIP3 OH278464 8.722 10.034 10.467 -0.2947 0.1865 -0.3179 2522TIP3 H178465 8.691 9.989 10.388 -0.4283 0.5039 -0.4443 2522TIP3 H278466 8.815 10.048 10.452 -0.7591 2.4220 -1.4831 2523TIP3 OH278467 11.904 3.937 0.469 -1.1706 0.6823 0.2050 2523TIP3 H178468 11.925 3.962 0.379 -1.8723 -0.6564 -0.3463 2523TIP3 H278469 11.812 3.911 0.466 -0.1728 -3.4720 0.3454 2524TIP3 OH278470 4.897 4.691 10.635 0.0910 0.2172 0.1945 2524TIP3 H178471 4.851 4.656 10.558 0.8361 -1.9416 0.6619 2524TIP3 H278472 4.827 4.707 10.699 -0.2162 -1.7452 0.4201 2525TIP3 OH278473 8.076 0.287 9.096 0.3971 -0.0356 -0.3714 2525TIP3 H178474 8.080 0.356 9.162 1.1422 -1.2143 0.8561 2525TIP3 H278475 8.082 0.334 9.013 0.1259 1.4281 0.3996 2526TIP3 OH278476 3.566 3.211 4.109 -0.3117 0.2476 0.4008 2526TIP3 H178477 3.522 3.290 4.140 0.1253 1.2408 -1.3853 2526TIP3 H278478 3.542 3.143 4.173 -0.4016 1.8809 2.1720 2527TIP3 OH278479 11.153 0.407 2.283 0.1467 -0.4356 -0.8115 2527TIP3 H178480 11.226 0.370 2.333 0.4093 0.5187 -0.4628 2527TIP3 H278481 11.184 0.409 2.193 -0.1743 -1.7848 -0.9715 2528TIP3 OH278482 8.812 11.536 2.430 -0.1569 -0.1322 0.1108 2528TIP3 H178483 8.858 11.475 2.371 -0.0556 0.5500 -0.5299 2528TIP3 H278484 8.725 11.497 2.441 -0.3285 -0.0538 -0.8493 2529TIP3 OH278485 3.697 3.550 10.103 0.2235 0.3483 0.2886 2529TIP3 H178486 3.647 3.612 10.051 -1.5859 -1.5408 -0.3413 2529TIP3 H278487 3.716 3.596 10.184 0.3152 2.2393 -0.7623 2530TIP3 OH278488 11.342 6.606 15.112 -0.1939 0.1218 -0.1852 2530TIP3 H178489 11.307 6.674 15.169 -0.3142 0.2447 -0.4049 2530TIP3 H278490 11.266 6.571 15.066 -0.2027 -0.5238 0.3146 2531TIP3 OH278491 2.316 1.672 4.268 -0.2096 0.2597 0.0738 2531TIP3 H178492 2.400 1.712 4.245 -0.0957 -1.1189 -2.2651 2531TIP3 H278493 2.335 1.578 4.275 -1.4841 -0.0467 -0.2342 2532TIP3 OH278494 9.066 8.978 14.832 -0.0067 0.3436 -0.1294 2532TIP3 H178495 9.019 8.995 14.914 -0.4600 1.9363 -0.6849 2532TIP3 H278496 9.018 9.029 14.766 1.7757 1.0337 -0.9421 2533TIP3 OH278497 10.472 12.061 3.436 0.4426 -0.1205 -0.3971 2533TIP3 H178498 10.533 12.118 3.388 -0.8867 0.6333 -1.2473 2533TIP3 H278499 10.424 12.015 3.368 -3.0705 2.5990 -0.0522 2534TIP3 OH278500 7.343 1.218 15.359 0.4192 -0.4923 -0.5117 2534TIP3 H178501 7.342 1.138 15.306 1.5016 0.3987 -1.9432 2534TIP3 H278502 7.307 1.286 15.301 -0.4713 0.0900 0.6695 2535TIP3 OH278503 0.404 6.072 12.002 -0.6276 -0.4557 -0.4924 2535TIP3 H178504 0.361 6.039 12.081 -0.6579 -0.9088 -0.6946 2535TIP3 H278505 0.440 5.994 11.960 1.5588 0.0072 0.3337 2536TIP3 OH278506 3.144 10.896 1.508 -0.3001 0.2071 0.0074 2536TIP3 H178507 3.213 10.831 1.493 1.5505 2.0516 0.1070 2536TIP3 H278508 3.110 10.875 1.595 0.2632 -0.6385 0.0421 2537TIP3 OH278509 1.224 3.605 3.131 0.7866 -0.2402 -0.2787 2537TIP3 H178510 1.273 3.525 3.149 1.5369 0.6930 2.0794 2537TIP3 H278511 1.137 3.573 3.106 1.6404 -1.8130 -1.4931 2538TIP3 OH278512 11.108 8.274 0.080 0.1018 0.0166 -0.0502 2538TIP3 H178513 11.140 8.297 0.167 0.7637 -1.6732 0.1971 2538TIP3 H278514 11.129 8.350 0.026 1.6587 0.2400 0.8116 2539TIP3 OH278515 6.843 4.522 14.227 -0.5600 0.1329 0.2809 2539TIP3 H178516 6.925 4.570 14.238 -1.0256 0.8319 0.7729 2539TIP3 H278517 6.815 4.543 14.137 1.8666 -3.4220 -1.5426 2540TIP3 OH278518 4.343 5.123 0.251 -0.4642 0.3077 -0.2094 2540TIP3 H178519 4.340 5.216 0.276 -2.5608 0.2227 0.0226 2540TIP3 H278520 4.411 5.119 0.183 0.4399 1.7980 0.5581 2541TIP3 OH278521 7.143 11.349 9.831 0.2605 0.4018 -0.1356 2541TIP3 H178522 7.069 11.378 9.885 0.9870 -0.1562 1.2235 2541TIP3 H278523 7.149 11.413 9.761 -2.0355 -0.0211 -0.7738 2542TIP3 OH278524 7.479 5.490 14.211 -0.0515 0.7746 -0.7223 2542TIP3 H178525 7.434 5.555 14.156 0.0055 -0.0579 -1.7744 2542TIP3 H278526 7.480 5.530 14.298 1.1383 2.7947 -1.5766 2543TIP3 OH278527 2.309 0.126 5.495 -0.4131 0.2131 0.5841 2543TIP3 H178528 2.385 0.172 5.531 -1.9875 2.1134 1.7121 2543TIP3 H278529 2.319 0.135 5.400 -0.3363 2.4590 0.7414 2544TIP3 OH278530 8.831 5.383 12.658 -0.0202 -0.0133 0.5512 2544TIP3 H178531 8.845 5.330 12.579 1.0581 1.1617 -0.0893 2544TIP3 H278532 8.907 5.363 12.713 1.0757 1.7384 -0.2385 2545TIP3 OH278533 11.586 8.981 10.918 0.1642 -0.5397 0.0132 2545TIP3 H178534 11.630 9.057 10.877 0.0031 -0.4423 0.0207 2545TIP3 H278535 11.580 9.004 11.010 -1.6768 0.3303 -0.2734 2546TIP3 OH278536 3.677 11.054 4.695 0.1009 0.6467 0.2136 2546TIP3 H178537 3.657 10.964 4.667 0.3190 0.4754 0.6069 2546TIP3 H278538 3.676 11.104 4.614 0.9885 0.1022 -0.1600 2547TIP3 OH278539 7.333 5.037 11.063 -0.3157 0.5228 -0.1324 2547TIP3 H178540 7.378 4.956 11.085 -1.7326 -0.4170 -0.5173 2547TIP3 H278541 7.289 5.064 11.144 0.7765 1.3599 0.2056 2548TIP3 OH278542 9.301 3.391 3.842 0.3537 0.1151 0.4049 2548TIP3 H178543 9.223 3.336 3.847 0.1643 0.2496 -0.7045 2548TIP3 H278544 9.359 3.344 3.781 0.3125 0.9814 -0.3176 2549TIP3 OH278545 5.084 0.050 15.307 -0.4016 -0.1891 -0.3320 2549TIP3 H178546 5.137 0.092 15.240 2.4262 -0.9275 1.3092 2549TIP3 H278547 5.079 12.082 15.280 -0.5729 -0.1933 -0.2923 2550TIP3 OH278548 10.299 9.408 4.250 0.3209 0.4430 -0.1037 2550TIP3 H178549 10.221 9.354 4.237 -0.9674 1.3748 2.7554 2550TIP3 H278550 10.297 9.471 4.178 0.1921 -1.4229 -1.7964 2551TIP3 OH278551 1.171 11.403 13.812 -0.0624 0.3242 -0.1502 2551TIP3 H178552 1.104 11.460 13.851 1.5152 2.6543 -0.6426 2551TIP3 H278553 1.145 11.397 13.720 0.4136 1.2937 -0.3594 2552TIP3 OH278554 0.842 3.037 11.163 0.3602 -0.0073 -0.2026 2552TIP3 H178555 0.869 3.021 11.073 -0.1459 1.9633 -0.7552 2552TIP3 H278556 0.856 2.954 11.208 1.3215 -0.8148 -1.9167 2553TIP3 OH278557 9.622 9.692 1.943 0.2565 -0.1233 -0.3843 2553TIP3 H178558 9.649 9.702 1.851 0.4345 1.7720 -0.1640 2553TIP3 H278559 9.646 9.601 1.965 1.0958 -0.3156 -1.9229 2554TIP3 OH278560 8.498 6.002 3.024 0.2078 0.2216 -0.0364 2554TIP3 H178561 8.442 5.953 2.963 -0.0692 1.2110 -0.6063 2554TIP3 H278562 8.517 6.084 2.978 1.6811 0.1375 0.3844 2555TIP3 OH278563 5.458 0.090 14.940 -0.2967 0.2269 0.5083 2555TIP3 H178564 5.535 0.035 14.953 0.4999 1.1712 -0.0470 2555TIP3 H278565 5.412 0.051 14.867 0.5980 0.6225 -0.2956 2556TIP3 OH278566 6.166 5.565 5.194 -0.7710 0.1967 0.4714 2556TIP3 H178567 6.109 5.598 5.262 -2.0460 0.9448 -0.9109 2556TIP3 H278568 6.249 5.546 5.239 -1.4632 0.9573 2.1377 2557TIP3 OH278569 2.018 7.645 5.187 -0.3407 0.4558 -0.0373 2557TIP3 H178570 2.035 7.584 5.115 -0.6704 -0.1120 0.3499 2557TIP3 H278571 2.025 7.590 5.266 -3.6795 0.1584 0.2087 2558TIP3 OH278572 11.046 3.505 3.160 0.1018 0.0484 -0.0768 2558TIP3 H178573 11.029 3.552 3.078 1.4391 -0.7538 -0.8378 2558TIP3 H278574 11.068 3.416 3.132 -0.9160 -0.6504 1.2599 2559TIP3 OH278575 0.779 10.013 9.635 0.5070 -0.0825 -0.1122 2559TIP3 H178576 0.780 9.963 9.553 0.6753 1.8968 -1.3974 2559TIP3 H278577 0.825 10.094 9.613 -0.5329 1.0238 1.6161 2560TIP3 OH278578 6.389 3.488 10.162 -0.0000 -0.1202 -0.1139 2560TIP3 H178579 6.353 3.485 10.251 -1.0826 0.0655 -0.5357 2560TIP3 H278580 6.380 3.579 10.136 2.1307 0.2633 0.2845 2561TIP3 OH278581 8.174 8.021 12.566 0.5655 -0.4142 -0.3929 2561TIP3 H178582 8.261 7.982 12.563 0.1895 -1.8927 3.3052 2561TIP3 H278583 8.185 8.099 12.621 -0.5198 -0.8522 0.4612 2562TIP3 OH278584 8.736 11.642 12.509 0.0927 -0.7184 0.2639 2562TIP3 H178585 8.771 11.644 12.420 -1.4822 -1.5167 -0.4135 2562TIP3 H278586 8.764 11.557 12.544 -0.6079 -1.0945 -0.0618 2563TIP3 OH278587 1.916 6.285 15.368 0.2034 0.1602 0.0560 2563TIP3 H178588 1.843 6.238 15.327 1.0071 -1.6630 0.6077 2563TIP3 H278589 1.956 6.221 15.427 0.1194 2.1649 2.4745 2564TIP3 OH278590 12.043 6.435 3.813 -0.1467 0.3469 -0.3075 2564TIP3 H178591 12.023 6.376 3.886 -1.5924 1.1394 -0.0450 2564TIP3 H278592 0.006 6.470 3.834 -0.7827 1.0019 1.3425 2565TIP3 OH278593 1.059 2.220 2.203 -0.1132 0.6120 -0.0838 2565TIP3 H178594 1.043 2.267 2.121 -1.6465 -0.5158 -0.4616 2565TIP3 H278595 0.989 2.248 2.261 1.1536 1.6614 1.0034 2566TIP3 OH278596 10.639 11.339 11.030 -0.4524 -0.2613 -0.7148 2566TIP3 H178597 10.603 11.371 10.947 -1.5929 -0.0920 -0.1730 2566TIP3 H278598 10.563 11.331 11.088 -0.1878 -3.3709 -0.6045 2567TIP3 OH278599 5.563 3.730 11.540 0.5035 -0.1813 -0.3118 2567TIP3 H178600 5.546 3.820 11.513 -0.6126 -0.8565 -2.0615 2567TIP3 H278601 5.616 3.694 11.469 2.2467 -0.5220 1.0915 2568TIP3 OH278602 1.091 0.210 11.598 0.1086 0.8942 -0.0141 2568TIP3 H178603 1.153 0.271 11.557 1.4762 -0.3603 0.1005 2568TIP3 H278604 1.088 0.237 11.690 0.1527 1.2176 -0.1057 2569TIP3 OH278605 1.218 8.481 14.662 0.1373 0.4156 -0.0351 2569TIP3 H178606 1.212 8.420 14.735 -0.0023 -0.3170 -0.6506 2569TIP3 H278607 1.163 8.555 14.688 -1.8126 -0.8522 -0.3648 2570TIP3 OH278608 1.758 5.177 11.128 0.4732 0.7337 1.0701 2570TIP3 H178609 1.847 5.208 11.112 0.9008 -0.6264 0.7058 2570TIP3 H278610 1.769 5.086 11.156 -0.9452 -0.6872 -2.4511 2571TIP3 OH278611 7.354 1.311 13.074 0.3717 0.4122 0.6974 2571TIP3 H178612 7.389 1.305 13.162 3.9682 -1.1191 -0.6540 2571TIP3 H278613 7.334 1.221 13.049 -0.7562 0.8359 -0.0415 2572TIP3 OH278614 10.945 2.080 14.302 -0.7505 0.2340 -0.9694 2572TIP3 H178615 11.003 2.046 14.234 0.3674 0.2602 -0.0573 2572TIP3 H278616 10.938 2.174 14.282 -1.9312 -0.0810 -2.1108 2573TIP3 OH278617 2.423 5.798 5.206 0.1152 -0.4529 0.0140 2573TIP3 H178618 2.447 5.722 5.258 -1.3133 -1.1295 -0.2549 2573TIP3 H278619 2.368 5.851 5.264 -0.3986 -0.5476 -0.3808 2574TIP3 OH278620 2.058 9.704 13.053 0.2416 0.4120 -0.2691 2574TIP3 H178621 2.108 9.641 13.002 -1.9173 -0.7563 -1.0996 2574TIP3 H278622 1.980 9.721 13.001 -1.0697 0.7774 1.6811 2575TIP3 OH278623 7.298 11.436 14.847 0.3611 0.5637 -0.0168 2575TIP3 H178624 7.308 11.443 14.752 0.6053 0.6144 0.0135 2575TIP3 H278625 7.311 11.526 14.879 -1.9100 1.0118 -0.1352 2576TIP3 OH278626 11.903 0.410 12.265 -0.4732 0.1082 -0.3836 2576TIP3 H178627 11.874 0.410 12.174 -1.1341 0.5307 -0.1884 2576TIP3 H278628 11.916 0.503 12.286 1.2675 -0.0700 -0.5186 2577TIP3 OH278629 3.024 1.624 13.783 0.2925 -0.4854 0.2952 2577TIP3 H178630 3.048 1.713 13.758 2.0659 -0.1929 2.6850 2577TIP3 H278631 2.988 1.585 13.703 0.3008 2.0648 -1.0449 2578TIP3 OH278632 0.683 12.032 0.644 -0.3248 -0.3864 -0.4040 2578TIP3 H178633 0.714 12.098 0.706 1.6571 -0.5181 -1.1698 2578TIP3 H278634 0.593 12.058 0.623 0.3587 2.0009 -0.6129 2579TIP3 OH278635 4.793 7.222 6.217 0.3857 0.1598 -0.1621 2579TIP3 H178636 4.759 7.205 6.130 1.9137 0.4018 -0.8447 2579TIP3 H278637 4.881 7.183 6.217 0.0150 -0.8125 1.6401 2580TIP3 OH278638 12.091 10.333 10.128 0.0696 0.2237 -0.3215 2580TIP3 H178639 12.045 10.360 10.208 -0.8972 -1.3645 -0.2975 2580TIP3 H278640 0.056 10.368 10.139 -0.0927 0.2077 1.3678 2581TIP3 OH278641 10.803 5.033 14.366 0.4974 0.4980 -0.4670 2581TIP3 H178642 10.838 5.108 14.316 0.9311 0.2711 -0.5108 2581TIP3 H278643 10.755 5.073 14.438 3.4456 0.8912 1.4559 2582TIP3 OH278644 4.345 11.958 14.298 -0.6394 0.6777 -0.5092 2582TIP3 H178645 4.387 11.997 14.375 -0.0666 0.3053 -0.6223 2582TIP3 H278646 4.277 12.020 14.273 -1.0842 0.6082 0.5262 2583TIP3 OH278647 1.538 8.061 6.435 0.5738 -0.2285 0.1342 2583TIP3 H178648 1.513 8.009 6.359 3.2197 -1.4424 -0.0349 2583TIP3 H278649 1.493 8.145 6.423 -1.0492 -1.2604 -1.4205 2584TIP3 OH278650 3.689 11.264 14.277 0.2076 0.0887 0.4447 2584TIP3 H178651 3.660 11.343 14.323 1.2840 1.4413 -1.0713 2584TIP3 H278652 3.616 11.203 14.285 -1.3432 1.8384 0.2842 2585TIP3 OH278653 6.805 10.767 3.924 -0.2245 0.2826 0.2426 2585TIP3 H178654 6.764 10.717 3.994 -1.7100 1.9981 0.6568 2585TIP3 H278655 6.745 10.759 3.850 -0.8031 1.9189 0.5110 2586TIP3 OH278656 9.504 7.179 14.193 0.0326 0.0056 0.2129 2586TIP3 H178657 9.542 7.117 14.255 -1.3615 -0.8142 0.2679 2586TIP3 H278658 9.567 7.180 14.120 0.7555 -0.4212 0.8127 2587TIP3 OH278659 5.575 10.754 11.375 0.4531 -0.3510 -0.2724 2587TIP3 H178660 5.502 10.792 11.424 1.2370 0.7038 0.1316 2587TIP3 H278661 5.539 10.733 11.289 -0.1475 0.8616 -0.3316 2588TIP3 OH278662 3.970 4.943 13.786 0.0679 -0.0225 -0.5172 2588TIP3 H178663 4.047 4.903 13.826 -0.4374 -0.2750 0.2179 2588TIP3 H278664 3.982 4.927 13.692 0.5973 -0.6185 -0.3600 2589TIP3 OH278665 6.347 2.989 14.089 -0.3077 0.2993 0.1990 2589TIP3 H178666 6.319 2.898 14.081 -3.3281 1.2171 -0.7869 2589TIP3 H278667 6.322 3.029 14.006 -1.7701 2.6541 1.6723 2590TIP3 OH278668 10.681 2.165 11.969 0.2988 -0.2620 -0.7074 2590TIP3 H178669 10.707 2.074 11.957 -0.5599 -0.6149 -0.0045 2590TIP3 H278670 10.761 2.216 11.954 0.9689 -1.1882 -0.3162 2591TIP3 OH278671 9.352 8.693 0.153 0.0374 -0.1647 0.6818 2591TIP3 H178672 9.329 8.627 0.087 1.5387 -0.7259 0.6946 2591TIP3 H278673 9.428 8.657 0.198 -0.2560 0.7401 1.9681 2592TIP3 OH278674 11.576 7.009 9.369 0.3032 1.1111 -0.0668 2592TIP3 H178675 11.574 7.027 9.275 0.8448 1.3822 -0.0278 2592TIP3 H278676 11.666 6.981 9.387 -0.3940 -1.4003 -0.0743 2593TIP3 OH278677 3.055 0.003 12.535 -0.0710 -0.4211 0.2371 2593TIP3 H178678 3.029 0.084 12.578 -0.6316 -0.1859 -0.5174 2593TIP3 H278679 3.105 12.079 12.601 1.2351 1.0177 0.3432 2594TIP3 OH278680 9.536 1.732 8.800 -0.4777 0.1259 -0.0121 2594TIP3 H178681 9.617 1.696 8.763 -0.2776 0.1712 0.3829 2594TIP3 H278682 9.540 1.825 8.779 0.7492 0.6095 2.0938 2595TIP3 OH278683 10.387 0.731 14.182 0.0105 0.4672 0.2348 2595TIP3 H178684 10.432 0.676 14.118 1.9561 -0.8849 2.6218 2595TIP3 H278685 10.312 0.679 14.210 -0.6950 0.9541 -0.6835 2596TIP3 OH278686 5.379 4.490 15.188 -0.5951 -0.4742 -0.2541 2596TIP3 H178687 5.445 4.437 15.143 -1.2667 -1.1878 -0.4310 2596TIP3 H278688 5.369 4.568 15.134 -1.6051 -1.4474 -1.5578 2597TIP3 OH278689 9.859 8.857 10.671 -0.1695 0.0046 0.3488 2597TIP3 H178690 9.901 8.823 10.750 -1.3196 -0.9267 0.5909 2597TIP3 H278691 9.817 8.938 10.698 0.5010 0.3469 0.3756 2598TIP3 OH278692 6.538 11.783 0.631 -0.4689 0.0157 0.0580 2598TIP3 H178693 6.458 11.828 0.657 -1.2035 -0.7577 -0.8060 2598TIP3 H278694 6.603 11.810 0.696 -2.1519 -1.6157 2.5865 2599TIP3 OH278695 7.698 9.277 3.129 -0.0673 -0.1024 -0.1315 2599TIP3 H178696 7.700 9.366 3.094 0.9682 -0.1541 -0.2571 2599TIP3 H278697 7.656 9.225 3.060 -0.5553 0.2678 -0.1132 2600TIP3 OH278698 0.134 10.695 13.736 -0.0181 -0.0828 0.3888 2600TIP3 H178699 0.053 10.689 13.684 1.2687 -0.6426 -1.6791 2600TIP3 H278700 0.203 10.703 13.670 1.6775 -0.2966 2.0786 2601TIP3 OH278701 0.734 10.162 10.380 -0.0569 -0.6906 0.8588 2601TIP3 H178702 0.739 10.256 10.364 -2.4636 -0.6360 0.0184 2601TIP3 H278703 0.784 10.123 10.309 1.8788 -0.0599 1.8218 2602TIP3 OH278704 10.715 4.124 14.436 -0.1117 -0.7305 -0.2604 2602TIP3 H178705 10.684 4.210 14.465 1.6451 -0.1442 -0.0287 2602TIP3 H278706 10.707 4.127 14.341 2.6348 0.8835 -0.5590 2603TIP3 OH278707 7.241 9.245 11.390 0.2738 0.2807 -0.3840 2603TIP3 H178708 7.273 9.335 11.385 0.2480 0.3099 -0.0135 2603TIP3 H278709 7.183 9.244 11.465 1.5780 -0.4523 0.6633 2604TIP3 OH278710 8.410 9.837 4.299 -0.0297 -0.0239 0.9600 2604TIP3 H178711 8.371 9.864 4.382 -0.3953 -0.3422 0.8946 2604TIP3 H278712 8.407 9.916 4.244 1.0592 0.4437 1.5510 2605TIP3 OH278713 0.673 4.768 15.366 0.4763 0.0209 -0.7094 2605TIP3 H178714 0.583 4.762 15.396 0.4499 -0.1348 -0.8169 2605TIP3 H278715 0.725 4.724 15.434 0.1983 -2.2835 -1.8881 2606TIP3 OH278716 4.257 10.488 11.663 0.1094 -0.1472 -0.0561 2606TIP3 H178717 4.238 10.537 11.583 -0.5806 1.5178 1.0997 2606TIP3 H278718 4.190 10.516 11.725 -0.9736 -3.3166 0.3886 2607TIP3 OH278719 9.016 8.068 3.490 0.0931 0.6355 -0.5774 2607TIP3 H178720 9.087 8.027 3.539 -1.5553 -0.1800 1.3195 2607TIP3 H278721 9.059 8.125 3.427 2.4032 -0.1192 0.2198 2608TIP3 OH278722 6.233 11.626 4.458 -0.0722 -0.4270 0.4110 2608TIP3 H178723 6.244 11.657 4.548 0.8499 1.0985 -0.1878 2608TIP3 H278724 6.322 11.615 4.425 -0.3974 -0.6112 -0.4382 2609TIP3 OH278725 1.311 4.676 3.791 -0.5569 0.6785 -0.9680 2609TIP3 H178726 1.395 4.632 3.782 -1.7778 -1.5198 -2.4534 2609TIP3 H278727 1.276 4.680 3.702 -2.8553 -0.2829 -0.1863 2610TIP3 OH278728 9.733 10.549 3.441 -0.4939 -0.2061 0.5846 2610TIP3 H178729 9.797 10.620 3.442 -0.2155 -0.4133 2.5587 2610TIP3 H278730 9.648 10.593 3.445 -0.3391 0.0445 1.2729 2611TIP3 OH278731 8.298 8.441 1.635 0.4109 -0.3751 -0.5423 2611TIP3 H178732 8.222 8.387 1.616 0.7478 -0.8675 -0.5206 2611TIP3 H278733 8.353 8.387 1.692 0.2124 0.4379 0.4564 2612TIP3 OH278734 0.350 7.888 11.334 -0.1132 0.0763 -0.3179 2612TIP3 H178735 0.294 7.956 11.297 -2.0318 -2.0202 -1.4787 2612TIP3 H278736 0.426 7.885 11.275 -0.5567 0.4590 -0.9219 2613TIP3 OH278737 12.077 4.626 11.674 0.1097 0.2197 -0.5144 2613TIP3 H178738 0.016 4.553 11.678 0.8102 0.8339 0.2774 2613TIP3 H278739 12.116 4.693 11.731 -0.7405 1.0376 -0.8750 2614TIP3 OH278740 9.735 2.165 12.461 -0.1131 -0.2124 0.7401 2614TIP3 H178741 9.680 2.243 12.454 -0.0773 -0.3394 -2.1336 2614TIP3 H278742 9.800 2.187 12.528 -0.9107 1.7024 0.9467 2615TIP3 OH278743 1.468 2.177 4.553 -0.1291 -0.1831 -0.3197 2615TIP3 H178744 1.551 2.143 4.521 1.5789 -0.0861 3.4828 2615TIP3 H278745 1.409 2.102 4.553 -0.1266 -0.2628 -3.0035 2616TIP3 OH278746 0.892 0.395 12.774 -0.2893 -0.1969 -0.2551 2616TIP3 H178747 0.827 0.409 12.843 0.9229 -1.4647 1.2471 2616TIP3 H278748 0.846 0.345 12.707 -0.7689 -1.5167 1.0125 2617TIP3 OH278749 11.128 11.765 12.218 0.3252 -0.3210 0.0902 2617TIP3 H178750 11.052 11.790 12.271 0.1291 -0.6521 -0.0344 2617TIP3 H278751 11.151 11.845 12.171 1.1427 0.2713 1.4436 2618TIP3 OH278752 4.388 11.067 5.641 -0.3753 0.4598 -0.5580 2618TIP3 H178753 4.299 11.085 5.671 -0.3225 3.1787 -1.7677 2618TIP3 H278754 4.433 11.030 5.717 -2.3439 -0.4289 0.2313 2619TIP3 OH278755 11.654 3.301 13.338 0.1539 0.3704 -0.3672 2619TIP3 H178756 11.727 3.325 13.280 0.3153 0.0342 -0.3053 2619TIP3 H278757 11.645 3.207 13.327 0.6573 0.1807 0.6953 2620TIP3 OH278758 0.719 5.337 0.442 -0.1624 -0.2050 -0.3352 2620TIP3 H178759 0.658 5.375 0.379 1.8125 1.3991 -1.4017 2620TIP3 H278760 0.793 5.398 0.444 1.9117 -2.5557 0.0557 2621TIP3 OH278761 10.293 10.278 2.457 0.6266 0.2743 -0.3443 2621TIP3 H178762 10.315 10.371 2.451 1.9500 0.1316 1.5024 2621TIP3 H278763 10.232 10.273 2.531 -0.8433 -0.1452 -1.5365 2622TIP3 OH278764 5.331 10.764 10.399 -0.3454 -0.0726 0.1878 2622TIP3 H178765 5.295 10.678 10.381 -0.6353 -0.1336 1.0328 2622TIP3 H278766 5.343 10.766 10.494 -1.4243 1.2408 0.3242 2623TIP3 OH278767 2.047 8.056 13.271 0.0896 -0.2999 0.1488 2623TIP3 H178768 2.060 7.976 13.220 2.4613 -1.8293 2.8110 2623TIP3 H278769 1.963 8.042 13.315 -0.3481 -0.5055 -0.7281 2624TIP3 OH278770 2.669 8.282 14.532 0.7993 0.4449 0.8064 2624TIP3 H178771 2.692 8.318 14.446 0.4226 -1.1615 -0.0062 2624TIP3 H278772 2.737 8.315 14.591 2.0230 0.2533 -0.4482 2625TIP3 OH278773 9.234 3.821 3.841 0.6176 0.4436 -0.8253 2625TIP3 H178774 9.165 3.820 3.907 0.1244 2.0399 -1.2738 2625TIP3 H278775 9.193 3.781 3.764 1.5141 -2.4154 0.0319 2626TIP3 OH278776 0.094 7.034 0.981 0.3060 -0.2548 0.0264 2626TIP3 H178777 0.158 6.984 1.031 -1.3797 -1.6024 0.9345 2626TIP3 H278778 0.014 7.031 1.033 0.2182 4.0417 0.4973 2627TIP3 OH278779 6.678 5.018 2.554 0.2609 -0.5087 0.2822 2627TIP3 H178780 6.672 5.024 2.650 -0.3561 2.1629 0.1661 2627TIP3 H278781 6.632 5.096 2.523 3.9479 1.0030 -2.0521 2628TIP3 OH278782 4.082 11.918 15.387 -0.1772 0.4101 -0.4085 2628TIP3 H178783 4.058 12.004 15.354 0.2545 0.8598 0.4225 2628TIP3 H278784 4.173 11.906 15.359 0.1657 0.7619 0.5351 2629TIP3 OH278785 9.022 11.717 15.146 0.2786 0.0555 0.2699 2629TIP3 H178786 9.069 11.689 15.224 0.7404 0.1491 0.0287 2629TIP3 H278787 9.037 11.811 15.140 -0.3606 0.1764 0.4703 2630TIP3 OH278788 10.403 9.633 14.605 0.0516 -0.3184 -0.1826 2630TIP3 H178789 10.424 9.541 14.592 1.5491 -0.1668 0.8638 2630TIP3 H278790 10.313 9.632 14.639 -0.0786 -1.3506 -0.5127 2631TIP3 OH278791 0.708 7.706 14.695 0.3840 -0.0803 0.2970 2631TIP3 H178792 0.706 7.784 14.751 0.9626 -0.2271 0.5306 2631TIP3 H278793 0.656 7.730 14.619 -0.3317 0.1643 0.8489 2632TIP3 OH278794 4.334 2.933 12.346 -0.8480 -0.0389 -0.1780 2632TIP3 H178795 4.344 2.929 12.251 0.3131 0.0828 -0.0676 2632TIP3 H278796 4.381 3.012 12.371 0.0613 -0.8279 0.6556 2633TIP3 OH278797 6.111 10.571 5.859 -0.0958 0.5947 -0.7404 2633TIP3 H178798 6.109 10.661 5.891 -0.3690 0.2816 0.1401 2633TIP3 H278799 6.024 10.536 5.878 1.0026 -0.9075 2.0388 2634TIP3 OH278800 4.350 5.551 13.879 0.0466 -0.1005 0.3220 2634TIP3 H178801 4.438 5.576 13.852 0.3000 -0.8121 0.4656 2634TIP3 H278802 4.322 5.488 13.813 0.2922 -1.1211 1.1665 2635TIP3 OH278803 8.092 2.272 11.180 -0.0107 0.8285 -0.0642 2635TIP3 H178804 8.107 2.359 11.144 1.4357 0.0694 -1.4306 2635TIP3 H278805 8.170 2.222 11.155 0.7884 -0.0356 3.4785 2636TIP3 OH278806 3.948 9.206 4.221 -0.2562 0.1987 -0.1314 2636TIP3 H178807 3.921 9.260 4.296 0.6860 -0.1048 0.4417 2636TIP3 H278808 3.905 9.122 4.235 -0.2272 0.2006 -0.0312 2637TIP3 OH278809 4.241 8.892 13.259 -0.1679 0.2093 -0.5975 2637TIP3 H178810 4.149 8.884 13.286 -0.1212 -1.7942 -0.8542 2637TIP3 H278811 4.288 8.912 13.341 -0.8812 2.0943 -0.6029 2638TIP3 OH278812 0.948 9.810 13.189 0.1667 0.1247 -0.5602 2638TIP3 H178813 0.962 9.891 13.139 -0.4559 0.9218 0.4959 2638TIP3 H278814 0.999 9.823 13.269 -1.3258 0.2883 0.4227 2639TIP3 OH278815 7.716 11.805 10.901 0.0339 0.1319 -0.3548 2639TIP3 H178816 7.718 11.729 10.842 1.7550 1.0862 -1.6129 2639TIP3 H278817 7.794 11.855 10.878 -0.7412 1.9986 0.8553 2640TIP3 OH278818 2.353 8.432 11.178 -0.0780 0.1869 -0.6623 2640TIP3 H178819 2.396 8.356 11.138 -0.0768 -0.3653 0.3416 2640TIP3 H278820 2.289 8.394 11.238 0.0857 0.9800 0.0314 2641TIP3 OH278821 10.605 11.837 0.551 0.5900 0.3582 0.3733 2641TIP3 H178822 10.554 11.850 0.471 1.5732 0.1427 -0.3078 2641TIP3 H278823 10.539 11.819 0.618 -0.2803 0.9015 -0.3009 2642TIP3 OH278824 0.690 9.560 15.003 -0.3709 -0.4219 0.5169 2642TIP3 H178825 0.765 9.610 14.970 -0.7741 -0.0996 0.0842 2642TIP3 H278826 0.712 9.542 15.095 0.0457 0.0391 0.5115 2643TIP3 OH278827 3.054 7.687 15.130 0.7795 0.0558 -0.1041 2643TIP3 H178828 2.990 7.714 15.196 1.1303 0.8158 -0.0583 2643TIP3 H278829 3.032 7.739 15.053 -0.8607 -2.2342 -1.2682 2644TIP3 OH278830 2.702 3.675 0.983 0.1312 0.3362 0.5268 2644TIP3 H178831 2.699 3.588 0.943 -2.8582 0.0692 1.1205 2644TIP3 H278832 2.790 3.681 1.020 1.4868 -1.1428 -2.1939 2645TIP3 OH278833 8.249 8.608 1.155 -0.6448 -0.2727 -0.3084 2645TIP3 H178834 8.338 8.614 1.192 -0.1158 1.0971 -1.7080 2645TIP3 H278835 8.248 8.524 1.109 -0.2742 -0.5444 0.1611 2646TIP3 OH278836 6.986 7.729 11.809 0.1451 -0.0019 0.0593 2646TIP3 H178837 6.978 7.815 11.768 -0.1558 -0.0976 -0.0872 2646TIP3 H278838 7.005 7.670 11.737 -0.7102 -0.2225 0.0047 2647TIP3 OH278839 0.047 10.125 4.469 0.4343 0.4655 -0.8389 2647TIP3 H178840 12.116 10.200 4.493 -2.0708 -1.0347 -1.3903 2647TIP3 H278841 0.136 10.151 4.491 -0.6557 2.4631 1.7445 2648TIP3 OH278842 8.942 2.956 5.321 -0.6781 0.5725 -0.3178 2648TIP3 H178843 8.900 2.871 5.311 0.2686 0.1263 -0.6161 2648TIP3 H278844 8.932 2.978 5.414 -1.6889 0.5520 -0.4140 2649TIP3 OH278845 0.256 9.280 5.174 0.1344 0.2614 -0.8274 2649TIP3 H178846 0.186 9.251 5.233 -0.2395 2.3765 -0.1366 2649TIP3 H278847 0.210 9.326 5.103 0.7200 -0.1922 -1.5045 2650TIP3 OH278848 1.600 7.592 14.444 0.2525 -0.1678 0.0275 2650TIP3 H178849 1.590 7.622 14.534 -0.1822 0.5696 -0.2586 2650TIP3 H278850 1.612 7.672 14.393 -0.6490 -0.4941 -0.7153 2651TIP3 OH278851 3.006 8.215 15.354 -0.4175 -0.7839 0.2474 2651TIP3 H178852 2.992 8.305 15.325 1.5671 -0.8696 -1.1746 2651TIP3 H278853 2.924 8.170 15.335 -1.1952 0.5477 0.3189 2652TIP3 OH278854 8.411 9.605 10.392 -0.1127 -0.1643 -0.3150 2652TIP3 H178855 8.399 9.696 10.364 -2.2198 0.0786 1.1749 2652TIP3 H278856 8.506 9.596 10.403 0.0747 2.1600 0.4893 2653TIP3 OH278857 1.069 3.469 11.364 -0.3491 0.1395 0.3435 2653TIP3 H178858 1.024 3.385 11.369 -0.0837 -0.1600 -1.5943 2653TIP3 H278859 1.076 3.487 11.270 0.4681 1.8622 0.6959 2654TIP3 OH278860 10.745 8.291 5.765 -0.9066 0.0367 -0.1293 2654TIP3 H178861 10.723 8.198 5.762 -0.3715 -0.0656 -2.1780 2654TIP3 H278862 10.819 8.297 5.826 -0.6000 -0.9510 -0.3908 2655TIP3 OH278863 1.393 3.250 11.850 0.4494 -0.4574 -0.5600 2655TIP3 H178864 1.410 3.283 11.938 -1.3974 0.5910 -0.5245 2655TIP3 H278865 1.308 3.206 11.857 -1.2344 2.2091 -2.3343 2656TIP3 OH278866 2.436 8.966 15.283 -0.7685 0.3033 0.3930 2656TIP3 H178867 2.398 8.925 15.361 0.9981 -2.4009 -0.0368 2656TIP3 H278868 2.370 8.952 15.214 -0.7158 -0.7929 0.5437 2657TIP3 OH278869 1.444 10.683 3.252 0.3572 0.0284 -0.0252 2657TIP3 H178870 1.507 10.698 3.322 -0.7614 -0.0668 1.0338 2657TIP3 H278871 1.396 10.765 3.245 1.0669 0.3661 -1.3577 2658TIP3 OH278872 6.578 11.897 11.431 -0.4343 -0.1223 -0.1044 2658TIP3 H178873 6.596 11.968 11.370 -0.9580 0.4173 0.3585 2658TIP3 H278874 6.662 11.878 11.472 -0.3856 0.5803 0.1315 2659TIP3 OH278875 10.269 6.041 15.013 0.2418 -0.1930 -0.2019 2659TIP3 H178876 10.285 5.978 14.943 -2.4477 0.2781 -1.3964 2659TIP3 H278877 10.253 6.124 14.967 -0.1438 0.4525 1.0548 2660TIP3 OH278878 5.341 12.031 12.841 -0.0295 -0.1581 -0.5889 2660TIP3 H178879 5.398 11.978 12.897 1.5499 1.7700 -0.2589 2660TIP3 H278880 5.361 12.122 12.866 -0.8687 0.6905 -2.7899 2661TIP3 OH278881 7.155 3.308 1.936 0.1629 -0.0554 -0.5317 2661TIP3 H178882 7.174 3.225 1.979 -1.3872 1.7139 4.2020 2661TIP3 H278883 7.070 3.295 1.894 -0.0402 -0.8720 0.1066 2662TIP3 OH278884 5.852 8.041 12.186 0.3833 0.0350 -0.0632 2662TIP3 H178885 5.943 8.025 12.209 0.3922 2.0464 1.6567 2662TIP3 H278886 5.854 8.072 12.095 1.1174 -1.9782 -0.7808 2663TIP3 OH278887 6.385 2.565 11.956 0.0007 -0.0875 -0.1754 2663TIP3 H178888 6.314 2.516 11.914 0.9858 -1.6731 -0.0986 2663TIP3 H278889 6.370 2.656 11.931 -1.5368 -0.4979 -0.8859 2664TIP3 OH278890 7.200 7.589 10.294 0.4207 0.5855 -0.2667 2664TIP3 H178891 7.223 7.643 10.218 -2.6296 1.4180 -0.7327 2664TIP3 H278892 7.256 7.622 10.364 0.9386 2.1104 -1.3391 2665TIP3 OH278893 1.981 10.221 3.049 0.3991 0.5654 -0.4335 2665TIP3 H178894 1.967 10.159 3.120 0.5629 0.9024 -0.1015 2665TIP3 H278895 1.942 10.180 2.972 -0.3019 0.4544 -0.0258 2666TIP3 OH278896 7.256 0.860 10.661 -0.0189 0.4787 0.5247 2666TIP3 H178897 7.326 0.888 10.721 -0.4234 0.3362 1.0618 2666TIP3 H278898 7.227 0.775 10.694 0.3313 -0.0111 -0.3686 2667TIP3 OH278899 7.204 9.534 2.011 0.1973 0.3089 -0.2670 2667TIP3 H178900 7.143 9.528 1.937 0.7553 -0.7057 -0.6758 2667TIP3 H278901 7.287 9.558 1.971 0.5580 -0.4798 -0.0023 2668TIP3 OH278902 6.915 9.015 13.234 -0.2601 0.3853 0.6397 2668TIP3 H178903 6.872 9.074 13.296 -0.7839 -1.5202 2.1899 2668TIP3 H278904 6.845 8.960 13.199 0.4434 -0.6498 0.7957 2669TIP3 OH278905 3.051 3.647 2.918 0.2927 0.4712 -0.3322 2669TIP3 H178906 3.081 3.637 2.827 -1.7166 1.4777 -1.1832 2669TIP3 H278907 3.032 3.559 2.947 0.8349 0.1447 -0.9298 2670TIP3 OH278908 10.067 10.905 14.164 0.1768 -0.1508 0.1464 2670TIP3 H178909 9.975 10.904 14.138 0.3940 -1.5468 -0.6839 2670TIP3 H278910 10.113 10.941 14.089 0.3712 -0.0739 0.3010 2671TIP3 OH278911 7.827 8.259 2.331 0.2075 -0.1847 -0.0171 2671TIP3 H178912 7.856 8.190 2.389 1.0758 0.3797 0.2331 2671TIP3 H278913 7.874 8.337 2.361 1.0366 0.0267 -1.7535 2672TIP3 OH278914 11.524 6.473 14.427 -0.0529 -0.0556 0.4179 2672TIP3 H178915 11.492 6.388 14.456 -0.8546 0.0137 -0.2051 2672TIP3 H278916 11.516 6.470 14.332 -0.5956 0.8985 0.4197 2673TIP3 OH278917 10.124 7.069 14.808 0.0931 1.0858 0.0560 2673TIP3 H178918 10.153 7.133 14.872 -0.1506 1.1680 0.0875 2673TIP3 H278919 10.198 7.009 14.798 -0.1858 0.5391 1.1022 2674TIP3 OH278920 8.711 6.245 4.109 -0.1260 -0.2041 0.5718 2674TIP3 H178921 8.798 6.206 4.098 -0.0345 -0.0119 0.5988 2674TIP3 H278922 8.680 6.258 4.019 0.8562 1.8805 0.4725 2675TIP3 OH278923 4.275 9.634 12.744 0.4951 0.3608 0.1680 2675TIP3 H178924 4.340 9.652 12.812 0.3848 0.2144 0.3099 2675TIP3 H278925 4.194 9.614 12.791 0.2929 0.7286 -0.0081 2676TIP3 OH278926 11.246 11.426 3.111 0.1426 -0.5211 0.3782 2676TIP3 H178927 11.194 11.438 3.032 -1.9935 1.6269 1.9586 2676TIP3 H278928 11.195 11.367 3.165 0.7074 -0.5806 0.8601 2677TIP3 OH278929 7.429 8.145 5.251 -0.3223 -0.2496 -0.1618 2677TIP3 H178930 7.445 8.217 5.312 -1.5627 -0.8953 0.9913 2677TIP3 H278931 7.348 8.105 5.283 -1.3045 -0.3221 -2.5241 2678TIP3 OH278932 5.882 4.022 10.527 0.6209 0.1875 0.1181 2678TIP3 H178933 5.788 4.043 10.532 0.6140 0.2335 -0.2116 2678TIP3 H278934 5.898 4.007 10.434 0.9477 0.2004 0.1738 2679TIP3 OH278935 10.727 4.265 10.755 0.0479 0.2222 0.3665 2679TIP3 H178936 10.795 4.327 10.730 2.0760 -2.8326 -2.4837 2679TIP3 H278937 10.739 4.252 10.849 1.7276 1.6064 0.3889 2680TIP3 OH278938 7.808 11.160 10.950 -0.2684 0.3989 -0.6540 2680TIP3 H178939 7.717 11.179 10.928 -0.1631 0.5218 -1.0050 2680TIP3 H278940 7.846 11.246 10.968 0.0037 0.4434 -1.4123 2681TIP3 OH278941 7.671 9.408 14.639 -0.4518 0.2962 -0.0093 2681TIP3 H178942 7.742 9.395 14.576 -1.0897 -1.2853 -0.4345 2681TIP3 H278943 7.714 9.407 14.725 -0.1263 -2.9878 -0.0773 2682TIP3 OH278944 2.828 9.881 12.993 0.0136 -0.0001 0.0591 2682TIP3 H178945 2.762 9.948 12.978 0.1946 0.5276 1.4704 2682TIP3 H278946 2.908 9.930 13.011 -0.0140 -0.5431 1.8414 2683TIP3 OH278947 1.433 9.225 2.680 0.1240 -0.2670 -0.1369 2683TIP3 H178948 1.484 9.267 2.611 -1.6441 0.5511 -1.0009 2683TIP3 H278949 1.453 9.276 2.758 -0.0044 0.5693 -0.6403 2684TIP3 OH278950 4.795 2.381 2.415 -0.6144 0.2093 -0.0723 2684TIP3 H178951 4.736 2.374 2.490 -0.1301 -0.5533 0.2434 2684TIP3 H278952 4.831 2.470 2.422 1.3019 -0.6300 2.0630 2685TIP3 OH278953 10.478 3.771 13.196 0.0842 -0.2868 0.0915 2685TIP3 H178954 10.446 3.714 13.265 -0.5755 0.3718 0.3428 2685TIP3 H278955 10.505 3.712 13.126 0.7318 -0.9593 0.8888 2686TIP3 OH278956 1.953 11.488 2.066 0.7146 0.5702 0.1046 2686TIP3 H178957 1.909 11.494 1.982 0.9102 0.7975 0.0171 2686TIP3 H278958 1.909 11.551 2.122 -1.4478 -1.6639 1.1154 2687TIP3 OH278959 10.212 4.926 10.553 -0.0359 0.6296 -0.1502 2687TIP3 H178960 10.223 4.955 10.462 0.7122 0.7144 -0.0403 2687TIP3 H278961 10.301 4.906 10.583 -0.1636 1.4817 0.8550 2688TIP3 OH278962 3.391 9.373 5.113 0.1105 0.0095 0.2594 2688TIP3 H178963 3.320 9.367 5.177 -1.0111 1.0380 -0.8419 2688TIP3 H278964 3.367 9.311 5.044 0.1144 0.5729 -0.2605 2689TIP3 OH278965 2.839 10.724 4.694 -0.1125 0.3120 -1.0563 2689TIP3 H178966 2.890 10.766 4.624 -0.5856 0.9793 -1.0119 2689TIP3 H278967 2.758 10.696 4.651 -0.0658 0.0057 -0.9466 2690TIP3 OH278968 4.172 6.962 11.171 0.3847 -0.3697 0.8831 2690TIP3 H178969 4.241 6.946 11.235 2.4887 0.7539 -0.9372 2690TIP3 H278970 4.161 6.879 11.125 1.6851 -0.1707 0.1757 2691TIP3 OH278971 5.721 5.693 10.190 0.0214 0.6071 0.2689 2691TIP3 H178972 5.696 5.608 10.155 -0.5768 0.8238 0.1580 2691TIP3 H278973 5.676 5.756 10.134 -0.6565 0.9627 1.1810 2692TIP3 OH278974 0.680 8.778 9.607 -0.3279 -0.8698 0.4710 2692TIP3 H178975 0.711 8.689 9.621 0.8799 -0.3950 0.9526 2692TIP3 H278976 0.603 8.768 9.551 0.1967 -2.1579 -0.0580 2693TIP3 OH278977 3.809 6.614 15.164 0.7378 0.0749 0.1538 2693TIP3 H178978 3.724 6.571 15.158 0.1887 1.2788 -1.6022 2693TIP3 H278979 3.870 6.545 15.188 -0.4001 -1.2736 -0.7133 2694TIP3 OH278980 5.759 1.576 8.469 -0.7030 0.2172 -0.2812 2694TIP3 H178981 5.732 1.487 8.490 0.0798 -0.2946 -1.3674 2694TIP3 H278982 5.697 1.632 8.516 -0.1273 -0.8669 1.8836 2695TIP3 OH278983 2.579 8.398 2.525 0.3559 -0.2713 -0.1036 2695TIP3 H178984 2.512 8.350 2.477 -1.3763 0.0508 1.8276 2695TIP3 H278985 2.624 8.450 2.459 -0.7404 -1.1525 -1.5958 2696TIP3 OH278986 7.295 7.505 13.791 0.0540 -0.1077 0.1170 2696TIP3 H178987 7.316 7.489 13.883 -1.1226 0.9887 0.6065 2696TIP3 H278988 7.244 7.586 13.792 -2.5558 -1.6139 -1.1444 2697TIP3 OH278989 6.393 5.965 10.490 0.6294 -0.0488 -0.2562 2697TIP3 H178990 6.473 5.938 10.535 -0.2846 0.0039 1.4504 2697TIP3 H278991 6.337 6.000 10.559 -1.6629 -1.8708 -1.0847 2698TIP3 OH278992 2.451 11.671 5.657 0.2951 0.2581 -0.3832 2698TIP3 H178993 2.422 11.611 5.726 -3.4157 -0.2276 -2.1112 2698TIP3 H278994 2.399 11.750 5.671 1.6273 1.2665 -0.9509 2699TIP3 OH278995 8.299 5.499 12.471 0.0502 0.2818 -0.2682 2699TIP3 H178996 8.265 5.455 12.393 -0.4543 0.2559 -0.0420 2699TIP3 H278997 8.264 5.447 12.544 2.0404 -0.8460 -0.0201 2700TIP3 OH278998 4.988 10.109 4.459 -0.4721 -0.3371 0.2350 2700TIP3 H178999 5.033 10.074 4.383 -0.4277 1.3264 -0.5597 2700TIP3 H279000 5.036 10.189 4.482 -0.0568 -1.1599 2.4754 2701TIP3 OH279001 11.149 2.043 0.077 -0.9553 -0.4175 0.0239 2701TIP3 H179002 11.183 1.995 0.001 -0.4607 0.9586 -0.6450 2701TIP3 H279003 11.054 2.038 0.068 -0.9276 1.2419 -1.6983 2702TIP3 OH279004 10.369 6.712 2.914 -0.8049 0.2895 0.0056 2702TIP3 H179005 10.454 6.737 2.878 -1.0032 -0.4501 -1.0190 2702TIP3 H279006 10.361 6.618 2.895 -0.7895 -0.2373 2.2977 2703TIP3 OH279007 10.540 0.770 15.239 -0.3763 0.2911 -0.3340 2703TIP3 H179008 10.590 0.852 15.235 1.9215 -0.7181 3.1107 2703TIP3 H279009 10.580 0.715 15.171 0.4112 0.9146 -0.3972 2704TIP3 OH279010 1.134 10.325 12.495 -0.2729 0.0410 0.1698 2704TIP3 H179011 1.103 10.408 12.530 1.5248 -0.0404 2.1736 2704TIP3 H279012 1.059 10.266 12.500 -0.9370 0.9282 0.8819 2705TIP3 OH279013 3.055 1.865 13.632 0.3203 0.1734 0.2286 2705TIP3 H179014 2.982 1.873 13.570 0.5578 0.3120 -0.0379 2705TIP3 H279015 3.053 1.947 13.682 2.5770 1.9641 -2.3180 2706TIP3 OH279016 3.047 9.521 4.492 0.3097 0.1057 0.0354 2706TIP3 H179017 3.068 9.470 4.570 1.1969 -0.0413 -0.2832 2706TIP3 H279018 3.028 9.455 4.424 -0.4119 0.2312 0.1111 2707TIP3 OH279019 9.692 11.081 14.676 0.3076 -0.0518 -0.2105 2707TIP3 H179020 9.622 11.146 14.672 -2.4141 -2.6729 1.3861 2707TIP3 H279021 9.696 11.045 14.587 0.2648 0.7142 -0.5312 2708TIP3 OH279022 8.668 9.844 10.264 0.6426 -0.7533 0.2514 2708TIP3 H179023 8.584 9.818 10.227 -0.4391 1.0455 1.3195 2708TIP3 H279024 8.711 9.892 10.193 0.7192 -1.5147 -0.2328 2709TIP3 OH279025 3.988 7.882 13.966 0.4685 -0.1443 0.7623 2709TIP3 H179026 3.935 7.949 14.010 0.0926 0.1305 -0.0956 2709TIP3 H279027 4.077 7.915 13.971 0.4041 -0.0186 1.1329 2710TIP3 OH279028 10.210 3.702 5.417 -0.0103 -0.1783 -0.2187 2710TIP3 H179029 10.270 3.773 5.441 -0.8841 0.1477 1.0761 2710TIP3 H279030 10.252 3.623 5.452 0.2811 -0.1140 -0.4231 2711TIP3 OH279031 0.526 5.596 3.261 -0.2686 0.0990 -0.0454 2711TIP3 H179032 0.496 5.627 3.175 2.5885 1.8147 -0.5639 2711TIP3 H279033 0.457 5.623 3.322 -0.6902 2.2450 -1.3543 2712TIP3 OH279034 3.903 3.781 9.853 0.4418 0.4117 0.0117 2712TIP3 H179035 3.821 3.780 9.903 -0.3903 -1.8984 -1.2524 2712TIP3 H279036 3.944 3.865 9.876 -1.1922 0.6557 2.3759 2713TIP3 OH279037 4.812 3.137 4.051 -0.4065 -0.4208 -0.0431 2713TIP3 H179038 4.810 3.227 4.083 1.0623 -1.0343 2.0266 2713TIP3 H279039 4.722 3.106 4.057 -0.4187 -0.0757 2.4649 2714TIP3 OH279040 2.928 9.070 10.200 0.8416 -0.0436 -0.0091 2714TIP3 H179041 3.007 9.118 10.174 0.6470 0.8509 1.0285 2714TIP3 H279042 2.903 9.022 10.121 2.6734 -0.7136 -0.2457 2715TIP3 OH279043 11.637 0.868 2.207 0.3026 0.3024 0.0636 2715TIP3 H179044 11.582 0.895 2.281 -0.2689 -0.9365 0.1295 2715TIP3 H279045 11.699 0.940 2.195 0.5974 0.4158 1.9393 2716TIP3 OH279046 8.427 0.753 3.640 0.2068 -0.4146 -0.2021 2716TIP3 H179047 8.430 0.698 3.562 0.4118 -0.7494 0.0388 2716TIP3 H279048 8.405 0.840 3.607 -0.4207 -0.7036 -0.5482 2717TIP3 OH279049 5.788 10.669 12.322 0.5861 -0.4654 0.1981 2717TIP3 H179050 5.711 10.722 12.343 1.4225 0.5966 0.7179 2717TIP3 H279051 5.766 10.581 12.353 -0.4744 -0.2273 0.1784 2718TIP3 OH279052 1.138 1.380 3.210 -0.1200 -0.2095 0.4644 2718TIP3 H179053 1.207 1.426 3.165 -1.4724 1.8287 0.3555 2718TIP3 H279054 1.068 1.444 3.221 -2.5905 -2.4844 -0.6497 2719TIP3 OH279055 4.267 11.944 3.900 -0.0618 0.0295 0.0198 2719TIP3 H179056 4.299 11.980 3.982 0.0276 -0.4741 0.2131 2719TIP3 H279057 4.323 11.981 3.833 -0.3824 0.7531 0.1418 2720TIP3 OH279058 0.879 10.411 14.906 -0.5298 -0.5685 -0.4943 2720TIP3 H179059 0.893 10.434 14.814 0.6765 0.2329 -0.1481 2720TIP3 H279060 0.963 10.432 14.948 -1.0836 -0.8628 0.7950 2721TIP3 OH279061 0.839 2.832 10.190 0.1389 -0.6745 0.9024 2721TIP3 H179062 0.881 2.792 10.114 0.3731 -1.5065 1.4546 2721TIP3 H279063 0.754 2.861 10.158 0.6899 0.0461 0.0339 2722TIP3 OH279064 11.763 7.404 1.711 -0.3553 0.4485 -0.4554 2722TIP3 H179065 11.692 7.358 1.755 0.4826 0.1267 0.5949 2722TIP3 H279066 11.760 7.372 1.621 -1.4761 0.3842 -0.4156 2723TIP3 OH279067 8.393 3.169 3.298 0.2791 0.0995 0.1577 2723TIP3 H179068 8.309 3.134 3.328 -0.2821 1.4932 0.3317 2723TIP3 H279069 8.414 3.118 3.220 -0.5746 -0.4853 0.2919 2724TIP3 OH279070 11.464 6.946 13.955 1.1544 0.1098 0.0744 2724TIP3 H179071 11.535 6.918 13.897 0.2784 0.9858 -1.4915 2724TIP3 H279072 11.428 7.024 13.913 0.4128 0.7330 1.7785 2725TIP3 OH279073 2.327 11.840 0.040 -0.1244 0.2312 -0.0280 2725TIP3 H179074 2.362 11.929 0.041 0.7738 -0.1135 0.0513 2725TIP3 H279075 2.401 11.785 0.065 -0.8880 -0.4711 0.7487 2726TIP3 OH279076 9.364 10.294 3.172 0.0400 -0.0734 -0.1473 2726TIP3 H179077 9.435 10.272 3.233 0.5691 0.3455 -0.6077 2726TIP3 H279078 9.285 10.263 3.217 0.4355 0.0687 0.6779 2727TIP3 OH279079 6.980 1.600 15.137 -0.1441 0.2182 -0.1262 2727TIP3 H179080 7.039 1.536 15.177 0.1171 -0.9941 -2.2752 2727TIP3 H279081 6.911 1.546 15.098 -0.7080 1.3691 -0.7460 2728TIP3 OH279082 0.184 7.580 11.969 -0.1257 0.5299 0.0067 2728TIP3 H179083 0.101 7.625 11.959 -0.2639 0.4841 0.8565 2728TIP3 H279084 0.191 7.563 12.063 0.5545 -0.0128 -0.1303 2729TIP3 OH279085 7.086 2.921 11.649 0.0605 -0.3848 0.2152 2729TIP3 H179086 7.164 2.872 11.623 -0.0706 -0.7777 0.5586 2729TIP3 H279087 7.015 2.857 11.644 -0.0916 -0.2679 0.7942 2730TIP3 OH279088 11.331 10.859 2.391 0.1783 -0.6597 0.7265 2730TIP3 H179089 11.371 10.908 2.319 1.5733 -1.5698 0.8424 2730TIP3 H279090 11.375 10.774 2.390 0.2141 -0.7163 2.6198 2731TIP3 OH279091 7.846 4.588 3.103 0.0351 -0.2080 -0.3465 2731TIP3 H179092 7.830 4.523 3.035 -0.6501 0.8621 -1.2578 2731TIP3 H279093 7.772 4.649 3.095 1.0275 1.0770 -0.0105 2732TIP3 OH279094 9.222 11.327 0.720 0.3949 0.1608 0.1498 2732TIP3 H179095 9.193 11.413 0.688 0.4584 -0.6395 -2.3008 2732TIP3 H279096 9.313 11.341 0.745 0.7013 0.6556 -1.1207 2733TIP3 OH279097 9.758 5.977 11.332 -0.5683 0.0900 0.1292 2733TIP3 H179098 9.776 5.919 11.258 -0.4355 0.6400 -0.2831 2733TIP3 H279099 9.711 6.051 11.293 -1.3811 -0.0771 0.7620 2734TIP3 OH279100 9.471 10.212 12.212 -0.6897 -0.5670 0.5999 2734TIP3 H179101 9.401 10.202 12.147 0.3691 -2.1030 -0.3517 2734TIP3 H279102 9.437 10.170 12.291 -0.5016 -2.1927 -0.1519 2735TIP3 OH279103 7.054 12.053 10.506 0.4895 -0.1822 0.0994 2735TIP3 H179104 7.002 0.009 10.493 1.3517 0.3215 -0.3641 2735TIP3 H279105 7.006 12.003 10.571 -0.9439 -0.0610 -0.8326 2736TIP3 OH279106 0.704 0.205 5.575 0.2761 -0.4234 -0.0894 2736TIP3 H179107 0.659 0.121 5.566 0.6488 -0.5258 -1.1318 2736TIP3 H279108 0.743 0.220 5.489 1.9602 -0.1727 0.6786 2737TIP3 OH279109 0.516 10.775 9.708 0.3883 -0.4724 0.0858 2737TIP3 H179110 0.452 10.711 9.677 1.1389 -0.3578 -1.8628 2737TIP3 H279111 0.590 10.722 9.739 0.4418 -0.5738 -0.2114 2738TIP3 OH279112 6.464 11.776 2.232 0.6440 -0.3780 -0.4144 2738TIP3 H179113 6.379 11.799 2.194 0.4382 0.1380 0.3371 2738TIP3 H279114 6.485 11.848 2.291 1.3948 -0.7125 -0.2507 2739TIP3 OH279115 2.339 4.387 0.227 0.2858 -0.0599 0.4614 2739TIP3 H179116 2.376 4.473 0.247 3.5983 -1.4682 0.9039 2739TIP3 H279117 2.301 4.358 0.310 -0.6729 0.8225 0.3602 2740TIP3 OH279118 6.697 1.512 13.431 0.4597 -0.1916 -0.0075 2740TIP3 H179119 6.602 1.524 13.428 0.3396 -1.2076 -2.2006 2740TIP3 H279120 6.710 1.421 13.406 2.0425 0.1561 -0.5463 2741TIP3 OH279121 0.054 4.238 14.019 0.6028 0.8412 -0.3585 2741TIP3 H179122 0.097 4.200 14.095 -2.6989 0.8491 1.7079 2741TIP3 H279123 0.064 4.333 14.031 0.7042 0.8306 -0.3548 2742TIP3 OH279124 1.474 7.241 1.564 -0.6200 0.1705 0.1314 2742TIP3 H179125 1.439 7.213 1.648 0.4603 1.4314 1.0377 2742TIP3 H279126 1.563 7.269 1.582 -0.0074 -0.4725 -1.6317 2743TIP3 OH279127 10.669 5.856 1.213 0.2067 0.2037 -0.2881 2743TIP3 H179128 10.684 5.802 1.290 -0.3265 0.9091 0.3161 2743TIP3 H279129 10.747 5.843 1.159 0.0873 -1.1590 -0.1632 2744TIP3 OH279130 0.504 11.758 11.256 0.3413 0.3065 0.4048 2744TIP3 H179131 0.449 11.837 11.252 -0.3911 -0.2425 -1.1256 2744TIP3 H279132 0.496 11.719 11.169 3.9356 0.6645 -0.2132 2745TIP3 OH279133 1.696 7.953 10.557 0.6008 -0.1367 0.2755 2745TIP3 H179134 1.726 7.882 10.614 0.0282 -0.8098 -0.2437 2745TIP3 H279135 1.667 7.908 10.477 0.5543 0.7172 -0.1913 2746TIP3 OH279136 2.173 8.836 5.019 0.3528 0.2153 -0.3694 2746TIP3 H179137 2.265 8.854 5.040 0.1596 0.4400 0.2927 2746TIP3 H279138 2.131 8.819 5.103 -0.1073 -0.4164 -0.7165 2747TIP3 OH279139 7.511 2.092 13.546 -0.2932 -0.2280 -0.1871 2747TIP3 H179140 7.472 2.158 13.488 0.6468 0.5495 0.0328 2747TIP3 H279141 7.444 2.073 13.611 -0.8278 -0.0085 -0.6709 2748TIP3 OH279142 8.461 3.711 14.683 0.4579 0.3536 0.3340 2748TIP3 H179143 8.433 3.624 14.712 -1.1395 1.7805 3.4604 2748TIP3 H279144 8.380 3.754 14.655 1.1686 1.0166 -0.7893 2749TIP3 OH279145 2.083 0.122 4.113 0.2097 -0.0948 0.6101 2749TIP3 H179146 2.112 0.179 4.041 0.1252 0.2187 0.8191 2749TIP3 H279147 2.106 0.034 4.085 0.0539 0.0094 0.1341 2750TIP3 OH279148 9.448 11.852 11.053 -0.7482 -0.0057 -1.2827 2750TIP3 H179149 9.380 11.893 11.107 -1.2862 -0.9370 -1.2269 2750TIP3 H279150 9.483 11.782 11.108 1.3986 1.4181 -0.6833 2751TIP3 OH279151 1.523 7.093 2.070 0.2577 -0.5007 0.1360 2751TIP3 H179152 1.608 7.106 2.111 1.1524 -0.3296 -1.6597 2751TIP3 H279153 1.470 7.166 2.100 0.9556 -0.2280 0.7314 2752TIP3 OH279154 8.218 0.024 9.080 -0.1223 0.6636 -0.1487 2752TIP3 H179155 8.145 12.086 9.079 0.0693 0.3927 0.8167 2752TIP3 H279156 8.178 0.110 9.068 -0.5223 0.4571 -0.3095 2753TIP3 OH279157 0.901 8.364 3.396 0.7807 -0.1081 -0.5744 2753TIP3 H179158 0.878 8.341 3.486 0.4869 0.9488 -0.3673 2753TIP3 H279159 0.940 8.284 3.361 2.2015 -0.1237 0.9133 2754TIP3 OH279160 7.193 9.256 4.161 -0.1940 -0.5045 0.4872 2754TIP3 H179161 7.247 9.333 4.178 -0.7877 -0.1213 0.6511 2754TIP3 H279162 7.182 9.215 4.247 0.2875 -0.8931 0.3712 2755TIP3 OH279163 6.001 3.543 10.886 -0.1494 -0.0700 0.0617 2755TIP3 H179164 6.075 3.603 10.878 0.3991 -0.6859 0.4700 2755TIP3 H279165 6.026 3.467 10.833 -0.8898 0.0881 -0.5405 2756TIP3 OH279166 2.778 2.394 2.912 0.0194 -0.3711 0.8050 2756TIP3 H179167 2.764 2.393 2.817 -1.2629 -0.9050 0.9733 2756TIP3 H279168 2.718 2.328 2.945 -0.6925 0.8891 2.1314 2757TIP3 OH279169 6.514 5.000 0.476 0.0751 -0.6522 0.4684 2757TIP3 H179170 6.585 4.958 0.427 1.3297 1.0968 0.7068 2757TIP3 H279171 6.543 4.995 0.568 -0.0666 0.1442 0.5584 2758TIP3 OH279172 8.036 0.921 2.563 0.2173 0.1258 -0.5649 2758TIP3 H179173 8.124 0.956 2.576 1.0102 -1.5129 -1.2264 2758TIP3 H279174 7.990 0.989 2.514 1.0118 1.1388 0.0658 2759TIP3 OH279175 6.804 10.581 9.683 0.3151 -0.1166 -0.4206 2759TIP3 H179176 6.740 10.650 9.696 1.6965 1.3963 -1.3188 2759TIP3 H279177 6.751 10.503 9.662 -1.2682 0.5760 0.8371 2760TIP3 OH279178 7.424 7.881 12.357 0.1221 -0.1182 0.1300 2760TIP3 H179179 7.497 7.884 12.296 -1.0503 0.9815 -1.3172 2760TIP3 H279180 7.346 7.892 12.301 -1.0044 0.9530 1.8131 2761TIP3 OH279181 10.702 0.898 11.714 0.1216 -0.1080 -0.4169 2761TIP3 H179182 10.610 0.897 11.685 -0.2526 -1.4075 0.7097 2761TIP3 H279183 10.706 0.968 11.779 -0.5836 -1.2306 0.9129 2762TIP3 OH279184 7.593 7.444 14.934 -0.1475 -0.5260 0.5328 2762TIP3 H179185 7.630 7.510 14.876 -1.1162 -0.4746 -0.0513 2762TIP3 H279186 7.527 7.490 14.984 0.7309 -0.5555 1.7518 2763TIP3 OH279187 2.001 0.242 2.035 0.0084 0.4176 -0.3968 2763TIP3 H179188 1.967 0.182 2.102 -0.1241 0.2630 -0.6006 2763TIP3 H279189 2.017 0.324 2.082 1.0488 -0.0462 0.0677 2764TIP3 OH279190 4.563 10.200 14.006 0.3975 0.2924 -0.2822 2764TIP3 H179191 4.525 10.247 14.081 0.6376 1.2371 -0.7320 2764TIP3 H279192 4.580 10.269 13.941 3.7611 0.1167 0.2419 2765TIP3 OH279193 1.063 7.500 0.167 -0.0354 0.0565 -0.8470 2765TIP3 H179194 1.053 7.413 0.205 -0.9879 0.3825 -0.3263 2765TIP3 H279195 0.987 7.550 0.199 1.2587 1.5282 0.1228 2766TIP3 OH279196 6.147 2.760 14.871 -0.3976 0.2012 0.1405 2766TIP3 H179197 6.190 2.696 14.815 1.1413 0.9972 0.3704 2766TIP3 H279198 6.115 2.827 14.810 0.8882 0.8433 0.1354 2767TIP3 OH279199 3.641 3.070 0.187 -1.0009 0.5924 -0.6567 2767TIP3 H179200 3.581 3.025 0.246 0.7316 0.5892 1.2056 2767TIP3 H279201 3.665 3.003 0.122 0.1977 -0.7765 1.0668 2768TIP3 OH279202 8.239 1.433 4.928 -0.0601 0.2339 -0.8101 2768TIP3 H179203 8.201 1.475 4.851 0.0770 -0.8121 -1.4652 2768TIP3 H279204 8.177 1.364 4.950 0.7273 -0.5474 -1.0052 2769TIP3 OH279205 1.784 1.196 11.336 0.5757 -0.1609 0.5721 2769TIP3 H179206 1.868 1.235 11.359 -0.0880 2.4374 -0.9724 2769TIP3 H279207 1.775 1.211 11.242 -0.7226 -2.2694 0.2908 2770TIP3 OH279208 3.929 4.291 1.145 -0.0557 0.4830 -0.4167 2770TIP3 H179209 3.889 4.377 1.158 -1.9320 -0.4586 0.4521 2770TIP3 H279210 3.965 4.268 1.231 0.9241 0.6036 -0.7811 2771TIP3 OH279211 7.091 5.126 2.470 -0.7584 -0.1837 -0.1968 2771TIP3 H179212 7.028 5.080 2.414 1.0308 -0.7112 -1.8738 2771TIP3 H279213 7.039 5.193 2.515 -2.7686 -1.5569 -0.3732 2772TIP3 OH279214 8.327 3.522 3.650 0.0789 -0.4698 0.1039 2772TIP3 H179215 8.398 3.544 3.710 -1.3007 2.3383 0.8682 2772TIP3 H279216 8.288 3.606 3.627 -1.5081 -1.7300 -2.1940 2773TIP3 OH279217 5.526 9.110 3.494 0.1596 -0.5781 0.0101 2773TIP3 H179218 5.526 9.127 3.588 2.8413 1.6084 -0.2522 2773TIP3 H279219 5.455 9.165 3.460 -1.2848 -1.9072 0.7581 2774TIP3 OH279220 4.111 9.865 1.173 0.4408 0.0962 0.0284 2774TIP3 H179221 4.197 9.903 1.153 0.7175 -0.7711 -0.4718 2774TIP3 H279222 4.112 9.779 1.131 -0.5178 -0.0992 0.3760 2775TIP3 OH279223 3.145 11.135 10.884 -0.3131 0.2344 -0.3444 2775TIP3 H179224 3.104 11.143 10.970 0.2872 2.0673 -0.1815 2775TIP3 H279225 3.131 11.220 10.843 -0.3096 -0.5051 -1.9514 2776TIP3 OH279226 2.536 0.907 5.452 -0.1270 -0.5721 0.3390 2776TIP3 H179227 2.491 0.824 5.447 0.7914 -1.3021 2.7109 2776TIP3 H279228 2.628 0.886 5.433 -0.2982 0.4537 -1.9314 2777TIP3 OH279229 0.124 10.540 5.530 0.5176 0.3526 0.5244 2777TIP3 H179230 0.033 10.527 5.554 -0.4440 2.1641 -1.7205 2777TIP3 H279231 0.173 10.530 5.612 -1.6052 -1.1118 1.6991 2778TIP3 OH279232 5.911 7.263 14.670 -0.0554 -0.0612 0.1916 2778TIP3 H179233 5.938 7.178 14.705 -0.4780 -1.0146 -1.6635 2778TIP3 H279234 5.964 7.274 14.591 0.1673 1.5525 0.5263 2779TIP3 OH279235 4.804 1.365 10.292 0.7560 -0.2899 -0.6789 2779TIP3 H179236 4.756 1.440 10.255 -0.2677 0.3289 1.6943 2779TIP3 H279237 4.877 1.352 10.232 1.1470 2.8106 -1.0571 2780TIP3 OH279238 9.772 2.259 13.980 0.5596 -0.6623 -0.1529 2780TIP3 H179239 9.800 2.200 14.050 2.0927 -0.0981 -0.2436 2780TIP3 H279240 9.716 2.205 13.925 0.8117 -1.6454 0.5087 2781TIP3 OH279241 10.087 7.048 2.822 0.0159 0.2205 0.5464 2781TIP3 H179242 10.053 6.965 2.789 -0.6906 0.2380 1.1984 2781TIP3 H279243 10.025 7.113 2.790 0.0002 0.3731 0.8844 2782TIP3 OH279244 3.459 0.171 13.085 0.0104 1.0238 0.1727 2782TIP3 H179245 3.441 0.198 12.995 0.2840 1.5182 0.2596 2782TIP3 H279246 3.409 0.233 13.138 -0.7360 0.2801 0.3533 2783TIP3 OH279247 7.127 2.041 4.045 -0.1261 -0.0769 0.2671 2783TIP3 H179248 7.047 1.990 4.056 -0.5421 1.0975 4.0460 2783TIP3 H279249 7.124 2.106 4.115 3.3525 1.1101 -0.4791 2784TIP3 OH279250 9.543 1.310 2.892 0.1710 0.2219 -0.1469 2784TIP3 H179251 9.468 1.262 2.928 0.2677 -0.2713 -0.5714 2784TIP3 H279252 9.559 1.381 2.954 1.7652 -1.8947 2.0486 2785TIP3 OH279253 7.329 5.091 10.731 -0.3018 0.2980 -0.7472 2785TIP3 H179254 7.364 5.166 10.683 -1.9687 -0.5527 -3.5134 2785TIP3 H279255 7.401 5.028 10.732 0.7122 1.4069 0.5501 2786TIP3 OH279256 10.813 0.532 9.083 -0.0164 -0.3393 0.0105 2786TIP3 H179257 10.719 0.548 9.071 0.3325 1.3204 -0.8387 2786TIP3 H279258 10.852 0.619 9.075 1.6095 -1.0229 0.3114 2787TIP3 OH279259 4.228 11.093 11.913 -0.1214 -0.1476 -0.4805 2787TIP3 H179260 4.283 11.016 11.899 -0.9231 -0.8977 0.3641 2787TIP3 H279261 4.241 11.116 12.005 -0.9955 -0.1514 -0.3527 2788TIP3 OH279262 6.159 6.947 4.958 0.0941 -0.5616 0.1850 2788TIP3 H179263 6.074 6.987 4.975 -0.9818 -2.2758 -0.9042 2788TIP3 H279264 6.145 6.853 4.971 1.6528 -0.9470 -0.6532 2789TIP3 OH279265 11.007 9.700 1.005 -0.1364 0.1125 -0.8534 2789TIP3 H179266 10.931 9.740 0.962 1.0757 2.0889 -1.2354 2789TIP3 H279267 11.052 9.653 0.935 -0.1604 0.2478 -0.9601 2790TIP3 OH279268 11.304 0.061 12.646 0.2305 0.0465 0.6541 2790TIP3 H179269 11.259 0.022 12.571 0.6108 -0.6596 0.7727 2790TIP3 H279270 11.298 0.155 12.633 1.6641 -0.0414 -1.1289 2791TIP3 OH279271 5.672 0.295 11.345 0.3956 -0.2540 0.1013 2791TIP3 H179272 5.593 0.330 11.388 -0.0478 -0.4180 -0.5768 2791TIP3 H279273 5.650 0.205 11.322 0.9349 -0.4409 0.2863 2792TIP3 OH279274 0.875 6.629 13.437 -0.2019 0.6548 0.5451 2792TIP3 H179275 0.923 6.711 13.448 1.2425 0.0097 -0.7442 2792TIP3 H279276 0.925 6.579 13.372 -1.4994 -0.9119 0.6797 2793TIP3 OH279277 3.848 11.854 11.041 0.0413 -0.2584 -0.1214 2793TIP3 H179278 3.800 11.777 11.010 0.4820 -0.8752 0.6802 2793TIP3 H279279 3.918 11.866 10.978 0.0036 -0.5516 -0.2196 2794TIP3 OH279280 2.242 1.209 3.150 -0.4118 -0.2500 -0.2712 2794TIP3 H179281 2.271 1.279 3.209 -0.5356 -1.9989 2.0425 2794TIP3 H279282 2.255 1.244 3.062 2.1656 1.6268 0.7267 2795TIP3 OH279283 9.348 8.689 13.111 0.3001 -0.4083 0.4161 2795TIP3 H179284 9.412 8.621 13.135 0.1249 -0.3182 1.1905 2795TIP3 H279285 9.396 8.771 13.122 0.0686 -0.3405 1.0028 2796TIP3 OH279286 3.804 11.027 11.777 -0.4979 -0.2566 -0.2099 2796TIP3 H179287 3.766 11.098 11.724 -0.3744 -0.4256 -0.5297 2796TIP3 H279288 3.815 10.955 11.715 0.1113 -0.2959 -0.0612 2797TIP3 OH279289 11.789 11.673 1.977 0.1040 0.2323 -0.3969 2797TIP3 H179290 11.857 11.699 1.915 -1.0018 -0.0858 -1.8075 2797TIP3 H279291 11.820 11.591 2.015 1.5323 1.2278 0.7227 2798TIP3 OH279292 1.533 0.746 5.532 0.1557 -0.1581 0.2931 2798TIP3 H179293 1.603 0.697 5.489 -0.5245 0.5357 -1.7010 2798TIP3 H279294 1.486 0.680 5.583 1.0557 -1.0024 0.0623 2799TIP3 OH279295 1.592 2.947 4.164 0.5839 -0.2537 -0.3089 2799TIP3 H179296 1.568 2.953 4.072 -1.0994 -1.4697 -0.0056 2799TIP3 H279297 1.582 3.036 4.198 -0.6525 -0.1458 -0.9033 2800TIP3 OH279298 0.363 8.746 3.818 1.0596 0.2163 -0.9195 2800TIP3 H179299 0.363 8.787 3.905 -0.1018 -0.3789 -0.6245 2800TIP3 H279300 0.448 8.702 3.812 0.7732 -0.5513 0.3162 2801TIP3 OH279301 1.608 6.136 11.554 -0.1305 -0.1002 -0.2451 2801TIP3 H179302 1.533 6.190 11.529 -1.3113 -1.1523 0.8498 2801TIP3 H279303 1.681 6.197 11.557 -1.1794 1.2097 -0.1973 2802TIP3 OH279304 2.601 11.696 10.716 -0.1552 -0.0968 0.4059 2802TIP3 H179305 2.613 11.693 10.811 -0.2382 -0.7272 0.3981 2802TIP3 H279306 2.507 11.702 10.703 -0.0893 1.2406 0.3799 2803TIP3 OH279307 10.870 4.177 5.154 -0.0639 -0.4637 -0.1261 2803TIP3 H179308 10.905 4.201 5.068 -0.1204 -2.1534 -0.6685 2803TIP3 H279309 10.823 4.095 5.138 0.0889 -0.9117 1.5581 2804TIP3 OH279310 7.790 11.965 14.155 -0.4667 0.0670 0.0233 2804TIP3 H179311 7.813 11.891 14.100 -0.1497 0.4218 -0.3284 2804TIP3 H279312 7.784 12.039 14.094 4.3187 1.4994 0.8437 2805TIP3 OH279313 4.459 11.310 11.404 0.4520 -0.9007 0.4867 2805TIP3 H179314 4.464 11.405 11.408 2.4032 -0.8840 -0.9979 2805TIP3 H279315 4.376 11.289 11.447 0.3568 1.3903 1.5897 2806TIP3 OH279316 6.842 6.517 4.610 -0.4763 0.3786 -0.3523 2806TIP3 H179317 6.770 6.560 4.656 -0.5215 0.5972 -0.6220 2806TIP3 H279318 6.892 6.473 4.678 -0.4850 0.7832 -0.0831 2807TIP3 OH279319 9.716 7.737 14.015 0.1739 0.1440 -0.3136 2807TIP3 H179320 9.790 7.700 13.968 1.0182 -0.1531 1.1837 2807TIP3 H279321 9.710 7.827 13.984 0.4756 -0.1417 -1.2316 2808TIP3 OH279322 11.288 1.365 11.078 -0.2953 -0.1705 0.1146 2808TIP3 H179323 11.222 1.419 11.123 1.1443 0.9214 0.9945 2808TIP3 H279324 11.347 1.429 11.037 -0.3119 -1.1328 -1.5116 2809TIP3 OH279325 4.874 2.322 14.500 0.2912 -0.5916 0.0995 2809TIP3 H179326 4.790 2.280 14.519 -0.1758 1.3252 2.8594 2809TIP3 H279327 4.851 2.409 14.468 1.2353 -0.5563 -0.5080 2810TIP3 OH279328 7.514 5.717 12.336 0.0999 -0.4161 -0.2924 2810TIP3 H179329 7.562 5.721 12.419 -0.9100 2.7166 0.2493 2810TIP3 H279330 7.551 5.640 12.292 2.0050 -1.0938 2.2062 2811TIP3 OH279331 3.252 1.979 5.801 0.5583 -0.0353 -0.1800 2811TIP3 H179332 3.284 1.968 5.891 0.2033 0.2370 -0.0178 2811TIP3 H279333 3.325 1.951 5.746 0.9182 0.1669 0.1919 2812TIP3 OH279334 4.022 0.639 0.063 0.3723 0.7412 0.1991 2812TIP3 H179335 4.047 0.562 0.114 -0.4554 1.6077 2.0123 2812TIP3 H279336 3.943 0.612 0.016 0.9682 0.0134 -0.3871 2813TIP3 OH279337 9.603 1.537 14.783 -0.2435 0.6006 0.1738 2813TIP3 H179338 9.524 1.527 14.728 -0.5731 -1.3172 0.9287 2813TIP3 H279339 9.671 1.491 14.734 -0.4320 -0.7234 1.1291 2814TIP3 OH279340 2.591 6.358 11.004 0.4513 -0.0542 -0.0459 2814TIP3 H179341 2.671 6.404 10.977 0.8876 -1.1875 -0.7509 2814TIP3 H279342 2.520 6.410 10.966 0.9980 -0.8478 -2.3629 2815TIP3 OH279343 8.351 9.342 10.288 -0.6598 0.5086 0.7298 2815TIP3 H179344 8.281 9.306 10.343 -1.1175 1.1354 0.5678 2815TIP3 H279345 8.382 9.419 10.336 1.2305 -0.8188 1.7369 2816TIP3 OH279346 4.590 6.294 11.702 0.4701 0.8549 0.1538 2816TIP3 H179347 4.684 6.315 11.703 0.7170 -0.1852 -0.2138 2816TIP3 H279348 4.580 6.232 11.629 0.4577 -3.2148 3.2662 2817TIP3 OH279349 7.025 8.917 14.073 -0.4361 -0.0243 -0.1186 2817TIP3 H179350 7.045 8.826 14.094 1.4471 0.4444 0.3698 2817TIP3 H279351 7.095 8.967 14.116 -1.3545 1.6472 -0.4695 2818TIP3 OH279352 7.706 4.723 14.295 -0.3260 0.0364 0.3651 2818TIP3 H179353 7.745 4.810 14.302 1.8487 -0.2306 -4.2823 2818TIP3 H279354 7.727 4.680 14.378 0.9375 3.0205 1.7437 2819TIP3 OH279355 2.042 4.533 12.759 1.2054 -0.3486 -0.6043 2819TIP3 H179356 2.098 4.466 12.798 2.3445 -0.0073 -1.5681 2819TIP3 H279357 2.033 4.599 12.828 2.4160 -0.1897 -0.5689 2820TIP3 OH279358 7.461 9.747 11.972 -0.2512 0.3733 0.1117 2820TIP3 H179359 7.470 9.674 12.034 -2.9166 -0.6403 -0.5878 2820TIP3 H279360 7.453 9.705 11.887 -1.1755 1.5030 -0.3824 2821TIP3 OH279361 7.107 6.662 14.577 -0.0872 -0.0694 0.1302 2821TIP3 H179362 7.179 6.629 14.524 0.4960 -0.5811 1.2092 2821TIP3 H279363 7.055 6.585 14.599 0.5061 -0.1155 1.5088 2822TIP3 OH279364 1.349 2.117 10.853 0.3517 -0.4250 0.6973 2822TIP3 H179365 1.419 2.105 10.918 0.3138 -1.0150 0.6384 2822TIP3 H279366 1.357 2.040 10.796 -0.1221 -0.3134 0.4797 2823TIP3 OH279367 6.344 9.320 14.718 0.2180 -0.5247 0.2977 2823TIP3 H179368 6.373 9.411 14.712 -0.4184 -0.0454 3.0019 2823TIP3 H279369 6.423 9.270 14.741 0.2767 -0.3862 0.3970 2824TIP3 OH279370 6.591 6.142 15.404 -0.0692 0.8873 -0.3833 2824TIP3 H179371 6.584 6.205 0.014 0.9296 -0.0731 0.6156 2824TIP3 H279372 6.683 6.114 15.406 -0.4550 -0.5081 -0.8455 2825TIP3 OH279373 10.523 3.753 1.148 0.3837 0.2733 0.0512 2825TIP3 H179374 10.450 3.733 1.207 -0.6321 0.1466 -1.2279 2825TIP3 H279375 10.492 3.826 1.095 1.4175 0.5984 -0.1300 2826TIP3 OH279376 10.828 2.858 1.325 -0.4372 0.5436 0.4240 2826TIP3 H179377 10.856 2.774 1.361 0.0227 1.0426 1.2784 2826TIP3 H279378 10.751 2.838 1.272 0.3141 -0.5749 -0.2900 2827TIP3 OH279379 11.814 9.450 10.172 -0.2662 0.6808 -0.4474 2827TIP3 H179380 11.749 9.448 10.102 0.7352 0.2047 -1.3960 2827TIP3 H279381 11.898 9.438 10.128 0.3803 0.1500 0.8500 2828TIP3 OH279382 2.233 11.991 3.195 -0.1085 0.2022 0.3185 2828TIP3 H179383 2.149 11.978 3.238 0.5571 -0.2969 1.5124 2828TIP3 H279384 2.291 12.023 3.265 0.7278 0.4172 -0.4561 2829TIP3 OH279385 5.507 11.688 3.321 0.1384 -0.3479 0.3554 2829TIP3 H179386 5.418 11.681 3.355 0.8565 -0.4065 2.4065 2829TIP3 H279387 5.500 11.746 3.245 -1.4710 0.6031 1.1790 2830TIP3 OH279388 9.869 2.896 14.267 -0.6145 -0.0372 0.1471 2830TIP3 H179389 9.958 2.864 14.254 -0.7389 -0.5242 0.4743 2830TIP3 H279390 9.824 2.874 14.185 -0.7252 -0.7945 0.4062 2831TIP3 OH279391 1.085 7.334 13.890 0.2583 0.0492 0.2891 2831TIP3 H179392 1.119 7.248 13.917 0.5615 0.4272 1.1515 2831TIP3 H279393 1.083 7.385 13.971 1.5195 1.3333 -0.4381 2832TIP3 OH279394 1.123 7.592 4.347 0.0332 0.7171 -0.4952 2832TIP3 H179395 1.146 7.664 4.288 -0.5836 2.5188 1.3392 2832TIP3 H279396 1.189 7.596 4.417 -0.2253 -0.2906 -0.1714 2833TIP3 OH279397 10.935 7.106 15.088 -0.9390 0.9431 -0.1802 2833TIP3 H179398 10.975 7.180 15.043 -1.7040 0.8306 -1.0784 2833TIP3 H279399 10.905 7.143 15.172 -1.0460 1.5871 -0.4935 2834TIP3 OH279400 6.955 1.049 3.530 0.0436 0.0289 0.1061 2834TIP3 H179401 7.044 1.041 3.566 0.4494 0.1621 -0.8306 2834TIP3 H279402 6.933 0.960 3.503 1.5970 0.5226 -3.4743 2835TIP3 OH279403 9.007 1.538 3.575 0.0832 0.2397 0.3550 2835TIP3 H179404 8.962 1.466 3.530 -1.3305 1.5743 -0.4675 2835TIP3 H279405 8.949 1.613 3.562 0.8975 1.2445 2.2813 2836TIP3 OH279406 6.406 8.955 1.278 -0.3250 0.0960 0.0530 2836TIP3 H179407 6.420 8.861 1.277 0.0780 0.1225 1.2535 2836TIP3 H279408 6.343 8.969 1.349 -0.9992 0.6651 -0.6326 2837TIP3 OH279409 9.757 3.367 11.492 -0.5161 -0.6671 -0.3866 2837TIP3 H179410 9.820 3.337 11.558 0.9116 -0.3243 -1.5229 2837TIP3 H279411 9.673 3.334 11.521 -0.7013 2.5972 3.7181 2838TIP3 OH279412 2.456 7.311 13.693 0.5697 0.1046 0.1082 2838TIP3 H179413 2.449 7.279 13.783 0.9351 -1.6785 -0.4503 2838TIP3 H279414 2.515 7.387 13.699 -0.2146 0.6300 1.4844 2839TIP3 OH279415 10.590 6.167 12.166 0.5829 -0.3244 -0.1930 2839TIP3 H179416 10.528 6.196 12.100 -0.1856 0.2751 0.7791 2839TIP3 H279417 10.554 6.197 12.249 1.2786 -1.4897 0.5613 2840TIP3 OH279418 9.172 10.250 15.169 -0.0431 -0.0014 0.6134 2840TIP3 H179419 9.251 10.196 15.160 0.0101 -0.3718 2.7975 2840TIP3 H279420 9.100 10.191 15.146 0.1603 -0.4019 0.9832 2841TIP3 OH279421 8.896 4.807 10.508 0.3067 0.3672 0.0211 2841TIP3 H179422 8.848 4.742 10.559 2.7171 -0.3247 1.5239 2841TIP3 H279423 8.865 4.891 10.541 -0.5299 -0.0393 0.2983 2842TIP3 OH279424 3.635 8.139 10.085 -0.3462 -0.2204 -0.0230 2842TIP3 H179425 3.730 8.124 10.083 -0.3649 -0.3791 0.2195 2842TIP3 H279426 3.598 8.054 10.109 -0.5307 -0.0908 0.1511 2843TIP3 OH279427 11.563 4.164 13.324 -0.3448 0.3376 -0.0142 2843TIP3 H179428 11.541 4.254 13.299 2.0490 1.0207 0.1068 2843TIP3 H279429 11.530 4.111 13.252 -0.8021 1.4196 -0.6328 2844TIP3 OH279430 6.445 11.982 3.666 0.7434 0.2859 0.3847 2844TIP3 H179431 6.376 11.929 3.707 0.3077 0.8541 0.4022 2844TIP3 H279432 6.461 11.940 3.581 0.6705 -0.0882 0.5526 2845TIP3 OH279433 12.050 2.094 14.824 -0.5220 0.2388 0.0486 2845TIP3 H179434 12.088 2.181 14.810 1.2734 -0.6391 -0.8931 2845TIP3 H279435 12.013 2.098 14.912 -1.8756 2.4101 -0.5342 2846TIP3 OH279436 11.567 4.248 1.052 0.4860 -0.3939 -0.1699 2846TIP3 H179437 11.594 4.340 1.050 -0.3041 -0.0705 1.5692 2846TIP3 H279438 11.474 4.252 1.074 0.1871 -1.5941 -1.1604 2847TIP3 OH279439 1.854 11.408 2.739 0.2197 -0.5012 -0.5996 2847TIP3 H179440 1.833 11.335 2.797 -0.7553 -1.5872 -2.2351 2847TIP3 H279441 1.949 11.403 2.728 0.9084 1.4623 3.0138 2848TIP3 OH279442 11.275 1.878 13.484 -0.6160 0.3777 0.1145 2848TIP3 H179443 11.237 1.965 13.499 0.9510 1.0744 0.2190 2848TIP3 H279444 11.302 1.848 13.570 0.4545 0.5813 -0.1336 2849TIP3 OH279445 3.016 6.601 13.198 0.1657 0.4106 -0.3598 2849TIP3 H179446 3.091 6.580 13.254 0.4951 -2.0600 -1.6141 2849TIP3 H279447 3.040 6.683 13.155 1.5335 0.3816 0.2979 2850TIP3 OH279448 7.466 5.814 1.967 0.1410 -0.3408 -0.4983 2850TIP3 H179449 7.464 5.771 1.881 2.5796 -2.0378 0.1976 2850TIP3 H279450 7.513 5.753 2.023 -1.6844 0.5503 2.1983 2851TIP3 OH279451 0.431 12.035 11.798 -0.2734 0.0439 -0.3377 2851TIP3 H179452 0.429 11.972 11.726 -1.5601 -0.5277 0.1730 2851TIP3 H279453 0.478 11.990 11.868 -0.9714 -0.2684 -0.0610 2852TIP3 OH279454 11.328 2.859 14.366 -0.1361 0.0883 0.8515 2852TIP3 H179455 11.321 2.897 14.278 -0.4714 -0.4995 0.6193 2852TIP3 H279456 11.388 2.918 14.413 1.4272 -0.5203 -0.2893 2853TIP3 OH279457 0.413 11.534 13.719 -0.1846 0.3746 0.1628 2853TIP3 H179458 0.502 11.518 13.688 -0.3601 0.4138 -0.3836 2853TIP3 H279459 0.391 11.621 13.685 -0.3555 0.4504 0.4681 2854TIP3 OH279460 4.476 4.459 4.813 0.5933 -0.4092 -0.2746 2854TIP3 H179461 4.521 4.379 4.788 -0.2600 -1.8192 2.3409 2854TIP3 H279462 4.395 4.458 4.763 0.4306 -1.3904 -0.0113 2855TIP3 OH279463 12.118 8.815 12.837 0.1046 0.3280 -0.5300 2855TIP3 H179464 12.075 8.879 12.893 -1.2640 -0.2154 -0.9010 2855TIP3 H279465 0.087 8.839 12.839 -0.0469 0.8702 1.1932 2856TIP3 OH279466 11.736 7.527 13.867 0.1884 0.2510 -0.2199 2856TIP3 H179467 11.772 7.615 13.869 -1.2764 0.8714 -0.5302 2856TIP3 H279468 11.655 7.534 13.817 0.6711 -1.5099 -1.3762 2857TIP3 OH279469 11.595 3.322 12.793 0.2372 0.4371 -0.1278 2857TIP3 H179470 11.538 3.394 12.819 -0.5877 -0.6762 1.2532 2857TIP3 H279471 11.597 3.263 12.869 2.6231 0.0575 -0.4207 2858TIP3 OH279472 5.457 3.882 2.056 0.1269 -0.4120 0.6788 2858TIP3 H179473 5.436 3.966 2.015 0.8207 0.3138 1.7555 2858TIP3 H279474 5.508 3.905 2.134 1.8909 -1.9298 0.0352 2859TIP3 OH279475 8.514 10.659 1.117 0.2504 0.2921 -0.5792 2859TIP3 H179476 8.556 10.573 1.117 0.7425 0.5041 0.4225 2859TIP3 H279477 8.587 10.721 1.114 0.1609 0.6855 2.2194 2860TIP3 OH279478 0.038 4.524 5.084 0.4652 -0.2418 0.4521 2860TIP3 H179479 0.124 4.491 5.110 0.0638 -1.6878 0.0353 2860TIP3 H279480 12.101 4.481 5.145 0.0787 1.3364 1.2302 2861TIP3 OH279481 12.071 10.730 9.819 -0.3236 0.0357 -0.7620 2861TIP3 H179482 0.025 10.784 9.804 1.3699 -1.8311 0.7825 2861TIP3 H279483 12.026 10.729 9.734 1.5240 0.8441 -1.8132 2862TIP3 OH279484 9.251 10.597 14.128 0.7189 -0.3293 -0.5531 2862TIP3 H179485 9.166 10.600 14.085 1.2424 -1.6263 -1.7447 2862TIP3 H279486 9.235 10.631 14.216 -1.3460 -1.8573 -0.2691 2863TIP3 OH279487 8.703 0.238 0.697 0.0426 -0.0698 0.0859 2863TIP3 H179488 8.670 0.327 0.682 2.3728 1.3103 2.3878 2863TIP3 H279489 8.768 0.224 0.628 1.1194 0.8876 0.8663 2864TIP3 OH279490 11.400 10.837 13.620 -0.2888 -0.3583 -0.1264 2864TIP3 H179491 11.373 10.890 13.696 0.8864 -0.3686 0.3218 2864TIP3 H279492 11.436 10.757 13.658 -0.4491 -0.7299 -0.7421 2865TIP3 OH279493 8.612 5.109 12.214 -0.5335 0.7038 -0.1429 2865TIP3 H179494 8.642 5.130 12.302 -2.3692 -3.3437 1.7587 2865TIP3 H279495 8.686 5.065 12.173 -0.3140 0.7202 0.2347 2866TIP3 OH279496 9.937 11.969 15.100 0.4579 -0.0819 0.6230 2866TIP3 H179497 10.004 12.030 15.070 0.1141 0.3887 0.8026 2866TIP3 H279498 9.929 11.985 15.194 -0.3736 0.3396 0.4929 2867TIP3 OH279499 7.229 11.097 3.290 0.4540 -0.0996 -0.5135 2867TIP3 H179500 7.191 11.185 3.287 -0.5753 -0.5462 -1.1560 2867TIP3 H279501 7.261 11.088 3.380 -0.6249 0.4570 -0.0522 2868TIP3 OH279502 3.798 8.081 3.862 0.0630 0.1931 -0.3925 2868TIP3 H179503 3.863 8.054 3.797 -1.4568 -1.2705 -1.4127 2868TIP3 H279504 3.721 8.105 3.810 -1.0341 -0.5306 0.8230 2869TIP3 OH279505 4.775 10.303 10.459 -0.5472 0.4008 -0.1260 2869TIP3 H179506 4.749 10.364 10.528 -2.8102 0.1230 -0.6642 2869TIP3 H279507 4.742 10.343 10.378 1.2361 0.2602 -0.9854 2870TIP3 OH279508 2.924 2.241 0.375 0.4144 -0.5324 -0.6620 2870TIP3 H179509 2.915 2.150 0.349 -0.3943 -0.0874 -1.9860 2870TIP3 H279510 2.981 2.280 0.309 1.4437 -0.2398 0.3499 2871TIP3 OH279511 5.222 11.189 4.428 -0.6399 -0.0280 -0.5816 2871TIP3 H179512 5.241 11.154 4.341 0.1810 1.1296 -0.8999 2871TIP3 H279513 5.243 11.282 4.421 2.9238 -0.4647 1.8005 2872TIP3 OH279514 3.199 8.157 4.920 -0.2764 0.5195 0.7172 2872TIP3 H179515 3.294 8.172 4.913 -0.1204 -0.7743 -0.6456 2872TIP3 H279516 3.161 8.214 4.853 -0.6439 2.1305 2.2315 2873TIP3 OH279517 11.792 4.122 5.681 0.5715 -0.4892 1.0327 2873TIP3 H179518 11.831 4.126 5.769 0.6125 -0.0204 0.9987 2873TIP3 H279519 11.766 4.213 5.663 0.6925 -0.5571 0.5033 2874TIP3 OH279520 11.864 1.304 11.042 -0.2940 -0.1215 -1.0766 2874TIP3 H179521 11.811 1.348 10.976 -2.1770 0.5302 0.7965 2874TIP3 H279522 11.807 1.294 11.117 2.3599 1.0896 1.2861 2875TIP3 OH279523 2.940 6.395 12.998 -0.1979 0.2715 0.4250 2875TIP3 H179524 2.967 6.453 12.927 1.3765 -0.8072 0.0991 2875TIP3 H279525 2.941 6.450 13.076 0.5080 0.8605 0.0088 2876TIP3 OH279526 5.718 10.702 15.072 -0.0343 0.2259 0.0420 2876TIP3 H179527 5.759 10.788 15.078 -0.4260 0.4018 0.2152 2876TIP3 H279528 5.777 10.643 15.120 -0.2648 0.5768 0.7686 2877TIP3 OH279529 8.313 5.842 12.929 0.1491 -0.2682 0.0543 2877TIP3 H179530 8.333 5.929 12.963 -0.1209 -0.2607 0.1926 2877TIP3 H279531 8.399 5.800 12.920 0.3420 0.2987 -0.8012 2878TIP3 OH279532 4.622 3.441 2.418 0.3994 0.6314 -0.2764 2878TIP3 H179533 4.694 3.493 2.454 -1.5183 1.5571 2.4964 2878TIP3 H279534 4.625 3.359 2.466 0.0150 0.4025 -0.6367 2879TIP3 OH279535 3.418 9.925 13.289 0.1180 0.0427 -0.5664 2879TIP3 H179536 3.411 9.979 13.368 -2.8201 -0.6717 -0.2395 2879TIP3 H279537 3.469 9.849 13.317 -1.5736 -0.6056 0.9476 2880TIP3 OH279538 3.798 0.439 11.135 0.5727 0.4137 -0.4498 2880TIP3 H179539 3.707 0.413 11.152 1.5783 -0.8755 4.3356 2880TIP3 H279540 3.805 0.526 11.175 1.2772 0.8671 -1.5338 2881TIP3 OH279541 6.412 10.707 12.680 0.1602 -0.1760 -0.3621 2881TIP3 H179542 6.461 10.660 12.746 -1.5012 0.2274 1.2434 2881TIP3 H279543 6.321 10.703 12.710 -0.3969 1.6548 -1.6076 2882TIP3 OH279544 6.592 7.773 11.095 0.4820 0.3304 0.2982 2882TIP3 H179545 6.579 7.769 11.000 0.0629 0.0314 0.3661 2882TIP3 H279546 6.511 7.808 11.130 -0.5872 -2.3667 0.7945 2883TIP3 OH279547 1.457 1.442 13.663 0.1638 0.3253 -0.3789 2883TIP3 H179548 1.472 1.351 13.686 -1.3986 -0.1395 -1.1174 2883TIP3 H279549 1.374 1.465 13.705 -0.4841 0.7872 -1.8737 2884TIP3 OH279550 6.936 11.011 12.511 0.0263 -0.1462 -0.3395 2884TIP3 H179551 7.028 11.033 12.521 -0.0428 -0.1813 0.4037 2884TIP3 H279552 6.931 10.967 12.426 0.9406 -1.4106 0.2291 2885TIP3 OH279553 1.552 1.620 3.783 -0.3890 -0.1103 -0.5143 2885TIP3 H179554 1.568 1.613 3.689 -2.5621 0.2927 -0.9716 2885TIP3 H279555 1.562 1.531 3.816 -0.0400 -0.3299 -1.2010 2886TIP3 OH279556 8.008 4.812 11.938 0.5485 -0.7601 0.2615 2886TIP3 H179557 7.925 4.775 11.908 0.4624 -0.0335 -0.4370 2886TIP3 H279558 8.007 4.902 11.906 -0.0710 0.4882 3.4347 2887TIP3 OH279559 6.427 8.157 11.633 0.0460 0.0989 0.1612 2887TIP3 H179560 6.469 8.208 11.702 -1.7186 1.4142 0.3190 2887TIP3 H279561 6.434 8.212 11.555 -0.3505 -0.1912 -0.0835 2888TIP3 OH279562 6.342 9.091 10.714 0.6746 0.1356 -0.1676 2888TIP3 H179563 6.433 9.120 10.722 -0.2351 3.5814 -0.7804 2888TIP3 H279564 6.297 9.131 10.789 -0.9292 1.4576 -1.7513 2889TIP3 OH279565 10.161 0.229 12.699 -0.3091 -0.4620 -0.5482 2889TIP3 H179566 10.200 0.145 12.722 0.5833 0.6228 2.2874 2889TIP3 H279567 10.070 0.223 12.729 0.1170 0.0092 0.8876 2890TIP3 OH279568 3.414 10.764 15.243 0.3120 -0.1023 0.0768 2890TIP3 H179569 3.486 10.706 15.268 -0.7532 -0.5142 2.3958 2890TIP3 H279570 3.391 10.811 15.323 0.6786 3.1437 -1.5426 2891TIP3 OH279571 9.001 10.338 14.070 0.3728 0.4681 0.2141 2891TIP3 H179572 8.924 10.311 14.021 0.9894 -0.5498 -0.2078 2891TIP3 H279573 8.975 10.331 14.162 -0.5776 1.7769 0.0845 2892TIP3 OH279574 10.889 5.759 5.533 -0.5579 -0.0257 1.2708 2892TIP3 H179575 10.823 5.719 5.589 -1.6708 0.5888 0.4484 2892TIP3 H279576 10.846 5.838 5.499 0.6474 0.4487 0.8118 2893TIP3 OH279577 7.633 9.763 14.711 -0.1797 0.3711 0.0473 2893TIP3 H179578 7.705 9.703 14.695 -0.7724 -0.6326 0.9731 2893TIP3 H279579 7.664 9.848 14.679 1.7596 0.1779 1.2545 2894TIP3 OH279580 5.361 6.052 0.630 -0.3032 -0.3048 0.7520 2894TIP3 H179581 5.296 6.023 0.566 2.2862 -1.9909 -1.3198 2894TIP3 H279582 5.386 5.973 0.677 1.6831 -0.1569 0.0442 2895TIP3 OH279583 7.080 11.368 2.872 -0.5927 -0.2081 0.0996 2895TIP3 H179584 7.066 11.349 2.779 1.9512 0.4642 -0.4797 2895TIP3 H279585 7.037 11.295 2.918 -0.9031 -1.1683 -1.6245 2896TIP3 OH279586 2.602 11.436 3.152 1.0939 0.6391 0.0048 2896TIP3 H179587 2.576 11.348 3.182 1.9094 1.2927 2.9937 2896TIP3 H279588 2.694 11.427 3.127 1.1401 0.6188 0.1821 2897TIP3 OH279589 6.634 1.605 1.402 0.0090 0.5620 0.3973 2897TIP3 H179590 6.632 1.679 1.341 1.0585 -0.6342 -1.1774 2897TIP3 H279591 6.668 1.642 1.483 1.1341 1.7042 -0.5453 2898TIP3 OH279592 0.782 8.946 12.009 0.2926 0.1448 0.0675 2898TIP3 H179593 0.764 9.035 11.979 -0.7388 -0.7235 -2.0771 2898TIP3 H279594 0.701 8.918 12.051 1.4850 1.0820 3.2863 2899TIP3 OH279595 2.734 11.424 13.742 -0.8380 0.6677 -0.5842 2899TIP3 H179596 2.696 11.441 13.828 0.7953 1.5669 0.0001 2899TIP3 H279597 2.793 11.349 13.755 -0.7723 0.6461 -0.9811 2900TIP3 OH279598 1.543 10.887 0.038 0.0594 0.1936 -0.4727 2900TIP3 H179599 1.491 10.958 0.079 0.1125 -0.5420 0.9392 2900TIP3 H279600 1.522 10.810 0.090 3.4264 0.0647 0.9502 2901TIP3 OH279601 6.691 0.280 2.221 0.2364 -0.1352 -0.4676 2901TIP3 H179602 6.599 0.255 2.210 0.7035 -2.5832 0.6218 2901TIP3 H279603 6.739 0.197 2.218 2.0954 0.7437 2.0448 2902TIP3 OH279604 3.169 0.607 3.607 -0.0251 -0.0743 0.3820 2902TIP3 H179605 3.139 0.693 3.579 1.9644 0.4247 -0.3715 2902TIP3 H279606 3.147 0.549 3.533 0.8860 0.3103 -0.2152 2903TIP3 OH279607 10.374 4.466 4.198 -0.3483 0.1757 -0.1923 2903TIP3 H179608 10.363 4.454 4.292 -0.4290 0.3005 -0.1857 2903TIP3 H279609 10.469 4.462 4.184 -0.3982 -1.2985 -0.3038 2904TIP3 OH279610 9.960 8.486 2.293 -0.0584 -0.3557 -0.9894 2904TIP3 H179611 9.912 8.466 2.373 -0.3300 -1.5789 -1.4360 2904TIP3 H279612 10.042 8.525 2.324 -0.6354 0.2463 -0.1705 2905TIP3 OH279613 8.817 0.641 11.229 -0.3930 0.0538 -0.3412 2905TIP3 H179614 8.771 0.594 11.159 -1.0595 0.8425 -0.4526 2905TIP3 H279615 8.908 0.614 11.220 -0.6871 -0.8555 -0.6911 2906TIP3 OH279616 5.004 2.945 12.565 0.4935 -0.0191 0.3144 2906TIP3 H179617 4.953 2.864 12.566 0.9771 -0.3206 0.6023 2906TIP3 H279618 4.975 2.993 12.643 -1.3440 1.0747 -0.9432 2907TIP3 OH279619 2.287 9.051 0.536 -0.4291 0.7847 -0.0958 2907TIP3 H179620 2.208 9.102 0.552 -0.3937 1.0495 -0.7486 2907TIP3 H279621 2.354 9.116 0.512 -0.3366 0.4604 -0.7424 2908TIP3 OH279622 11.848 3.597 11.793 -0.3877 -0.1640 -0.1277 2908TIP3 H179623 11.853 3.691 11.814 0.6360 -0.0598 -0.7852 2908TIP3 H279624 11.938 3.566 11.799 -0.6072 -0.9383 -0.6762 2909TIP3 OH279625 2.515 1.892 5.330 0.1921 0.0482 -0.1691 2909TIP3 H179626 2.524 1.983 5.304 -0.0556 1.0925 2.9702 2909TIP3 H279627 2.421 1.876 5.331 0.2362 -0.2452 -0.7388 2910TIP3 OH279628 6.996 10.304 11.073 0.0308 0.2775 0.5441 2910TIP3 H179629 6.911 10.312 11.115 -1.0734 -0.1398 -1.4794 2910TIP3 H279630 6.980 10.328 10.982 2.0222 -0.1336 0.0359 2911TIP3 OH279631 3.434 2.895 5.823 0.2473 0.3891 0.5052 2911TIP3 H179632 3.442 2.809 5.863 -0.1402 0.4160 0.6452 2911TIP3 H279633 3.370 2.941 5.878 -1.8213 -0.2334 -1.2623 2912TIP3 OH279634 9.098 10.680 4.234 0.1198 0.1351 -0.1004 2912TIP3 H179635 9.022 10.738 4.224 0.5375 0.6185 -0.5912 2912TIP3 H279636 9.105 10.664 4.328 -0.5086 0.1961 -0.0422 2913TIP3 OH279637 9.113 7.320 13.779 -0.0846 0.6868 -0.4652 2913TIP3 H179638 9.189 7.355 13.826 1.2583 -1.9401 -0.5336 2913TIP3 H279639 9.124 7.350 13.689 0.2594 1.2160 -0.2523 2914TIP3 OH279640 8.345 1.682 10.214 -0.3604 -0.2860 0.0765 2914TIP3 H179641 8.385 1.696 10.128 -1.3784 1.0772 -0.2071 2914TIP3 H279642 8.281 1.612 10.199 -1.0119 0.4058 -0.4580 2915TIP3 OH279643 4.369 4.662 12.366 -0.0358 -0.3641 0.5234 2915TIP3 H179644 4.412 4.585 12.403 0.9706 -0.5005 -0.8454 2915TIP3 H279645 4.438 4.706 12.315 -1.0865 0.3630 -0.3137 2916TIP3 OH279646 10.334 8.293 14.473 -0.6091 -0.7798 0.5039 2916TIP3 H179647 10.406 8.292 14.410 -1.4298 -1.4419 -0.4625 2916TIP3 H279648 10.333 8.205 14.510 -0.4089 -0.5252 1.1268 2917TIP3 OH279649 4.457 2.754 14.078 0.2230 0.0692 0.3431 2917TIP3 H179650 4.370 2.716 14.067 0.6027 -1.1695 1.4712 2917TIP3 H279651 4.448 2.810 14.155 0.2128 0.6377 -0.0644 2918TIP3 OH279652 2.437 1.770 14.996 -0.0126 0.4490 0.6032 2918TIP3 H179653 2.418 1.676 14.993 -1.4367 0.7466 -0.3949 2918TIP3 H279654 2.377 1.804 15.062 -0.5432 0.8791 -0.0973 2919TIP3 OH279655 7.780 11.089 11.408 0.0647 -0.3121 0.1480 2919TIP3 H179656 7.800 11.005 11.367 -2.5384 -0.5628 -0.8082 2919TIP3 H279657 7.815 11.154 11.346 -3.4352 -0.6954 -2.5329 2920TIP3 OH279658 10.121 8.306 14.241 -0.0216 0.1752 0.0640 2920TIP3 H179659 10.175 8.254 14.301 1.4460 -0.4206 -1.6481 2920TIP3 H279660 10.046 8.250 14.221 1.3548 -1.2458 -1.4664 2921TIP3 OH279661 7.292 5.920 4.376 0.3780 0.0165 0.2236 2921TIP3 H179662 7.261 5.839 4.335 0.6222 -0.3594 0.7599 2921TIP3 H279663 7.216 5.955 4.422 -0.7215 1.9586 -2.7802 2922TIP3 OH279664 9.237 8.811 14.009 -0.5251 -0.7554 0.1112 2922TIP3 H179665 9.254 8.795 13.916 0.4312 0.3239 0.0747 2922TIP3 H279666 9.295 8.751 14.055 1.0352 0.5670 -0.0243 2923TIP3 OH279667 5.263 7.064 5.413 0.3240 -0.2037 0.0599 2923TIP3 H179668 5.257 7.039 5.320 0.3336 1.0703 -0.3011 2923TIP3 H279669 5.291 7.155 5.411 -1.1981 0.3316 1.2882 2924TIP3 OH279670 3.326 7.792 11.536 0.5088 0.1530 0.1341 2924TIP3 H179671 3.324 7.888 11.538 -1.3749 0.1517 1.5037 2924TIP3 H279672 3.334 7.771 11.443 -1.4321 1.7021 -0.4795 2925TIP3 OH279673 10.392 5.595 3.308 0.1593 -0.2014 0.5443 2925TIP3 H179674 10.361 5.657 3.374 1.5551 0.7750 0.3299 2925TIP3 H279675 10.439 5.649 3.245 -1.3809 -1.0546 -1.4566 2926TIP3 OH279676 8.851 10.349 4.573 0.2981 -0.8522 0.1758 2926TIP3 H179677 8.859 10.387 4.660 0.7177 1.0341 -0.6422 2926TIP3 H279678 8.863 10.255 4.587 -0.0943 -0.6428 2.1958 2927TIP3 OH279679 2.483 7.147 3.334 0.4435 0.4580 -0.6226 2927TIP3 H179680 2.535 7.074 3.366 0.3594 0.7789 0.2930 2927TIP3 H279681 2.469 7.202 3.412 -0.9927 0.5335 -0.9064 2928TIP3 OH279682 1.741 7.527 14.053 -0.0114 -0.5944 0.3174 2928TIP3 H179683 1.836 7.526 14.045 0.0771 0.5873 0.9475 2928TIP3 H279684 1.709 7.536 13.963 0.5255 0.2512 0.2008 2929TIP3 OH279685 8.679 0.552 4.705 0.3248 -0.1060 -0.6692 2929TIP3 H179686 8.719 0.467 4.718 -0.7675 -0.3483 1.7420 2929TIP3 H279687 8.739 0.614 4.747 -0.1396 -0.0301 -0.1092 2930TIP3 OH279688 2.276 2.870 11.026 0.2342 -0.0081 0.0359 2930TIP3 H179689 2.337 2.826 11.085 1.0910 -0.3482 -1.0647 2930TIP3 H279690 2.330 2.902 10.954 -0.8339 -0.0079 -0.8056 2931TIP3 OH279691 2.196 0.430 1.848 -0.6640 0.1859 -0.2336 2931TIP3 H179692 2.234 0.459 1.931 0.0391 0.7922 -0.7398 2931TIP3 H279693 2.168 0.340 1.864 -0.8483 0.4060 0.7524 2932TIP3 OH279694 4.234 5.862 2.400 -0.2456 0.2135 -0.2560 2932TIP3 H179695 4.182 5.783 2.390 -0.0121 0.1996 -1.5255 2932TIP3 H279696 4.171 5.934 2.387 0.1186 0.1951 -2.4896 2933TIP3 OH279697 7.748 0.232 13.688 -0.7871 0.3993 0.1849 2933TIP3 H179698 7.734 0.326 13.692 -0.3231 0.4206 1.9642 2933TIP3 H279699 7.715 0.206 13.602 1.9884 2.6353 -1.7236 2934TIP3 OH279700 6.456 5.626 11.719 0.5268 0.2951 0.2733 2934TIP3 H179701 6.499 5.548 11.755 0.0402 0.6940 1.8221 2934TIP3 H279702 6.507 5.699 11.754 -0.5190 0.7288 0.9397 2935TIP3 OH279703 10.819 3.110 1.054 0.2684 0.3949 0.1919 2935TIP3 H179704 10.847 3.094 1.144 0.6158 2.7057 0.5531 2935TIP3 H279705 10.889 3.073 1.000 0.7165 0.1868 0.9096 2936TIP3 OH279706 9.771 10.343 15.190 0.7853 -0.5403 -0.6945 2936TIP3 H179707 9.763 10.432 15.158 0.0041 -0.5481 -0.5448 2936TIP3 H279708 9.805 10.353 15.279 1.0098 -0.4082 -0.7948 2937TIP3 OH279709 4.122 6.943 12.347 0.2891 0.5000 0.3479 2937TIP3 H179710 4.196 6.884 12.365 0.4460 0.6686 0.2638 2937TIP3 H279711 4.045 6.886 12.350 0.3033 0.5126 1.5504 2938TIP3 OH279712 7.956 0.063 13.694 -0.4158 -0.0314 -0.2817 2938TIP3 H179713 7.870 0.105 13.689 -0.8546 -0.8626 0.2100 2938TIP3 H279714 8.018 0.136 13.692 -1.1890 0.6912 1.1947 2939TIP3 OH279715 1.479 6.583 6.646 -0.5478 0.4395 -0.6763 2939TIP3 H179716 1.438 6.508 6.690 1.5498 0.6771 1.8897 2939TIP3 H279717 1.410 6.650 6.644 -0.4977 0.8904 3.6613 2940TIP3 OH279718 7.427 1.998 14.440 -0.7123 -0.1180 -0.3689 2940TIP3 H179719 7.375 1.958 14.371 -0.1363 -0.0521 -0.8438 2940TIP3 H279720 7.475 1.925 14.480 -0.9487 -0.1386 -0.1196 2941TIP3 OH279721 8.051 7.050 9.632 -0.2472 0.2667 0.5818 2941TIP3 H179722 8.028 6.987 9.700 0.6940 -0.6855 0.0492 2941TIP3 H279723 8.144 7.033 9.614 -0.0546 1.6166 0.2185 2942TIP3 OH279724 1.393 6.193 12.785 -0.2437 0.1924 -0.1238 2942TIP3 H179725 1.468 6.234 12.829 -1.2544 -0.1421 2.0492 2942TIP3 H279726 1.321 6.254 12.798 -1.2788 -1.2452 1.3795 2943TIP3 OH279727 5.584 7.539 15.233 0.6342 -0.7091 -0.0456 2943TIP3 H179728 5.548 7.628 15.239 -2.2233 -1.7808 -0.0143 2943TIP3 H279729 5.651 7.536 15.301 2.3652 2.0281 -1.4434 2944TIP3 OH279730 11.299 11.132 11.395 -0.5484 -0.2757 0.7498 2944TIP3 H179731 11.347 11.052 11.418 -1.3159 -0.5656 1.3870 2944TIP3 H279732 11.210 11.102 11.377 -0.4464 0.2110 -0.7162 2945TIP3 OH279733 8.663 9.281 5.110 -0.1597 0.7837 -1.0982 2945TIP3 H179734 8.724 9.346 5.075 -0.3033 0.8116 -1.2903 2945TIP3 H279735 8.670 9.206 5.050 1.2664 -0.0574 0.0260 2946TIP3 OH279736 9.680 11.566 0.393 0.4034 0.4934 -0.7893 2946TIP3 H179737 9.720 11.514 0.463 -0.0533 0.3423 -0.6416 2946TIP3 H279738 9.676 11.507 0.319 -0.6710 0.1216 -0.4461 2947TIP3 OH279739 9.384 3.690 11.094 -0.1340 0.0879 -1.1365 2947TIP3 H179740 9.379 3.764 11.154 1.8295 -0.4966 -0.1564 2947TIP3 H279741 9.327 3.714 11.021 -1.9617 1.1758 0.5426 2948TIP3 OH279742 8.849 5.195 11.068 -0.6054 -0.1133 0.7455 2948TIP3 H179743 8.898 5.137 11.010 -0.3286 0.4328 0.4277 2948TIP3 H279744 8.779 5.140 11.103 -0.1586 -0.7201 0.6956 2949TIP3 OH279745 11.334 2.345 5.114 -0.6557 0.0970 0.3967 2949TIP3 H179746 11.422 2.330 5.149 -0.8073 -1.0482 0.3424 2949TIP3 H279747 11.312 2.434 5.141 -0.1260 -0.1828 1.8434 2950TIP3 OH279748 9.568 10.217 0.528 -0.3371 -0.5054 -0.6337 2950TIP3 H179749 9.604 10.238 0.614 0.3162 -0.4292 -0.9143 2950TIP3 H279750 9.532 10.299 0.495 -2.4035 -0.9396 0.3751 2951TIP3 OH279751 3.185 2.285 4.256 -0.0658 0.1492 -0.3194 2951TIP3 H179752 3.099 2.325 4.272 1.0869 2.1245 1.5865 2951TIP3 H279753 3.239 2.357 4.223 1.4125 -0.4787 0.6380 2952TIP3 OH279754 4.992 7.447 10.608 -0.1707 -0.0018 -0.0581 2952TIP3 H179755 4.905 7.421 10.579 -0.3319 -0.4001 0.7662 2952TIP3 H279756 5.043 7.455 10.527 -0.7995 -0.3860 -0.4973 2953TIP3 OH279757 7.796 11.310 9.665 0.0465 -0.3945 -0.2453 2953TIP3 H179758 7.750 11.389 9.634 1.2193 0.5709 0.3766 2953TIP3 H279759 7.794 11.251 9.590 -0.7243 0.2889 -0.7873 2954TIP3 OH279760 4.525 3.273 1.978 0.2726 -0.4114 0.4283 2954TIP3 H179761 4.611 3.281 2.019 0.9009 -0.7596 -0.7777 2954TIP3 H279762 4.537 3.207 1.909 0.3163 2.8565 -2.9941 2955TIP3 OH279763 10.640 3.515 13.502 -0.7194 0.2609 0.0497 2955TIP3 H179764 10.633 3.525 13.408 -2.8922 -0.1782 0.1145 2955TIP3 H279765 10.708 3.449 13.515 0.3937 1.1405 -1.1324 2956TIP3 OH279766 0.378 9.647 14.468 -0.1430 -0.0418 0.2224 2956TIP3 H179767 0.472 9.638 14.457 -0.3059 -0.6857 -0.6817 2956TIP3 H279768 0.361 9.615 14.557 0.3553 -0.9192 0.0077 2957TIP3 OH279769 5.668 11.052 2.519 0.1003 0.1312 0.0100 2957TIP3 H179770 5.685 11.025 2.429 -1.2376 -2.9461 0.5535 2957TIP3 H279771 5.573 11.051 2.528 0.1943 0.6670 1.4046 2958TIP3 OH279772 10.875 11.526 10.722 0.1445 -0.5033 0.1490 2958TIP3 H179773 10.954 11.494 10.765 0.1612 -0.0096 0.4992 2958TIP3 H279774 10.838 11.450 10.678 0.5894 -0.8272 0.3345 2959TIP3 OH279775 4.860 10.284 4.718 -0.0582 -0.5698 0.1644 2959TIP3 H179776 4.943 10.281 4.766 -0.2242 1.3837 0.6636 2959TIP3 H279777 4.844 10.377 4.704 -2.1674 -0.8922 0.0652 2960TIP3 OH279778 11.509 11.052 4.948 -0.1562 0.0490 -0.0930 2960TIP3 H179779 11.468 11.138 4.940 -0.3840 0.0314 0.7976 2960TIP3 H279780 11.587 11.067 5.002 0.7407 -0.0122 -1.3254 2961TIP3 OH279781 4.830 9.800 10.663 0.2041 0.8893 0.1609 2961TIP3 H179782 4.784 9.847 10.732 -2.3418 -0.4424 -0.5296 2961TIP3 H279783 4.762 9.757 10.612 2.2216 -1.7900 -0.5583 2962TIP3 OH279784 2.344 9.724 10.116 -0.6508 -0.7958 0.2342 2962TIP3 H179785 2.353 9.713 10.210 -2.4851 -0.6736 0.4702 2962TIP3 H279786 2.373 9.641 10.078 1.8873 -0.2157 0.7171 2963TIP3 OH279787 8.229 6.360 12.639 0.8671 0.5883 0.2487 2963TIP3 H179788 8.287 6.320 12.574 0.9672 2.2171 -0.7165 2963TIP3 H279789 8.269 6.340 12.723 0.8845 -1.3483 -0.1696 2964TIP3 OH279790 8.696 3.195 15.351 -0.2454 -0.0162 -0.4315 2964TIP3 H179791 8.752 3.217 15.426 0.6010 -0.1080 -1.0285 2964TIP3 H279792 8.685 3.100 15.356 0.4366 -0.1188 -0.8533 2965TIP3 OH279793 0.414 8.233 3.459 0.7768 -0.2096 -0.2684 2965TIP3 H179794 0.459 8.301 3.409 2.9387 -1.3427 0.0485 2965TIP3 H279795 0.367 8.182 3.394 -2.3240 2.4666 -0.3897 2966TIP3 OH279796 0.786 2.238 5.308 0.2216 0.4220 -0.0147 2966TIP3 H179797 0.732 2.285 5.244 -1.1491 1.1506 1.6051 2966TIP3 H279798 0.791 2.298 5.383 1.4385 -0.5833 0.7395 2967TIP3 OH279799 3.607 9.531 5.122 -0.1897 0.0979 0.5768 2967TIP3 H179800 3.568 9.443 5.123 -0.8714 0.3949 2.1130 2967TIP3 H279801 3.587 9.564 5.034 -0.9206 -0.8429 0.3632 2968TIP3 OH279802 10.925 3.540 13.702 0.3951 0.2686 -0.2487 2968TIP3 H179803 10.857 3.501 13.756 -2.1736 1.8882 -2.0678 2968TIP3 H279804 10.967 3.604 13.759 0.9599 -1.2855 1.1279 2969TIP3 OH279805 6.312 2.242 4.450 -0.4816 -0.0458 0.2712 2969TIP3 H179806 6.395 2.220 4.492 0.1342 -0.1713 -0.9621 2969TIP3 H279807 6.246 2.214 4.513 0.3577 -1.9109 0.4219 2970TIP3 OH279808 0.474 9.725 14.934 0.0459 0.0349 -0.2106 2970TIP3 H179809 0.544 9.665 14.962 -1.6389 -1.6434 0.6730 2970TIP3 H279810 0.465 9.787 15.006 0.1727 -0.1727 -0.0145 2971TIP3 OH279811 5.109 0.468 15.310 0.0489 -0.9740 -0.3403 2971TIP3 H179812 5.070 0.412 15.243 2.2822 -1.7614 -1.0734 2971TIP3 H279813 5.108 0.413 15.389 -0.4837 -0.8979 -0.2862 2972TIP3 OH279814 7.915 10.588 0.844 -0.1327 0.0631 0.0974 2972TIP3 H179815 7.861 10.583 0.923 0.0531 1.0807 0.3018 2972TIP3 H279816 7.923 10.497 0.815 -3.1615 -0.0178 -0.7951 2973TIP3 OH279817 2.435 10.982 14.176 -0.0460 0.4008 -0.0414 2973TIP3 H179818 2.495 10.913 14.205 -0.9493 0.0950 1.1695 2973TIP3 H279819 2.451 11.055 14.236 -0.5947 0.4699 0.0224 2974TIP3 OH279820 2.049 7.423 0.717 -0.5875 -0.4511 -0.0223 2974TIP3 H179821 2.075 7.331 0.723 -0.8795 -0.5642 -0.4417 2974TIP3 H279822 1.987 7.435 0.788 -1.7278 -0.9898 -0.8942 2975TIP3 OH279823 10.686 7.399 10.945 -0.2438 0.8546 0.6942 2975TIP3 H179824 10.762 7.345 10.923 0.3656 1.1654 1.9243 2975TIP3 H279825 10.611 7.349 10.913 0.4507 0.4166 -0.3045 2976TIP3 OH279826 4.866 9.823 1.336 0.0114 0.2284 0.0849 2976TIP3 H179827 4.887 9.747 1.390 0.8118 0.3005 -0.1092 2976TIP3 H279828 4.785 9.799 1.291 0.7742 -0.9047 -0.7240 2977TIP3 OH279829 10.863 2.392 4.825 0.6189 0.3378 0.0887 2977TIP3 H179830 10.958 2.396 4.831 0.7244 1.9725 -1.6151 2977TIP3 H279831 10.846 2.365 4.734 -0.5305 0.6262 0.2047 2978TIP3 OH279832 8.087 0.021 11.749 -0.4774 -0.1882 -0.0949 2978TIP3 H179833 8.053 0.036 11.837 -0.1788 -1.8040 0.3343 2978TIP3 H279834 8.180 0.043 11.755 -0.7975 1.3594 -0.4822 2979TIP3 OH279835 9.489 4.976 12.988 0.0170 0.1378 0.1667 2979TIP3 H179836 9.485 5.031 13.067 -0.3830 -1.0526 1.0009 2979TIP3 H279837 9.398 4.952 12.971 0.0927 0.4279 -0.7083 2980TIP3 OH279838 2.407 8.241 6.707 -0.3212 0.0808 -0.4004 2980TIP3 H179839 2.371 8.268 6.622 -0.8947 -0.4889 -0.3427 2980TIP3 H279840 2.460 8.316 6.735 1.2011 -0.3431 -2.0122 2981TIP3 OH279841 2.298 1.260 4.018 0.1681 0.2418 0.1258 2981TIP3 H179842 2.252 1.258 3.934 -1.4531 0.1235 0.9835 2981TIP3 H279843 2.236 1.300 4.079 1.6579 1.1707 1.0924 2982TIP3 OH279844 10.342 3.028 13.113 0.1583 0.0053 -0.2256 2982TIP3 H179845 10.406 3.021 13.183 1.0964 0.9292 -0.9538 2982TIP3 H279846 10.350 2.945 13.065 0.9891 0.1992 -0.4425 2983TIP3 OH279847 0.649 7.669 9.724 0.1697 -0.5923 0.1374 2983TIP3 H179848 0.739 7.685 9.750 0.5166 -1.4383 -0.5022 2983TIP3 H279849 0.635 7.725 9.648 -0.3327 0.6520 1.1031 2984TIP3 OH279850 5.172 10.347 0.711 0.1705 -0.4111 0.2630 2984TIP3 H179851 5.192 10.385 0.797 0.5867 2.4882 -1.0108 2984TIP3 H279852 5.143 10.258 0.731 -0.0460 0.2408 3.4267 2985TIP3 OH279853 6.702 10.043 1.989 -0.1507 0.2969 -0.1811 2985TIP3 H179854 6.663 10.079 1.910 -2.2021 0.2452 0.7506 2985TIP3 H279855 6.702 9.948 1.975 -0.4085 0.2944 -0.1655 2986TIP3 OH279856 10.259 1.594 11.046 -0.1484 -0.1453 0.2466 2986TIP3 H179857 10.348 1.613 11.076 -0.6854 0.6704 1.4147 2986TIP3 H279858 10.234 1.516 11.097 -0.3767 0.0913 0.4980 2987TIP3 OH279859 6.404 0.435 3.233 0.3576 -0.7931 0.1909 2987TIP3 H179860 6.411 0.530 3.221 0.9684 -0.8073 0.4018 2987TIP3 H279861 6.334 0.424 3.298 -1.1176 -0.5922 -1.2801 2988TIP3 OH279862 4.318 10.852 12.207 -0.0629 -0.7403 0.3639 2988TIP3 H179863 4.289 10.763 12.227 -1.3042 -0.4428 -0.0094 2988TIP3 H279864 4.377 10.875 12.279 0.6356 -2.0129 0.2335 2989TIP3 OH279865 11.920 1.115 2.781 0.2187 0.2429 0.6324 2989TIP3 H179866 11.862 1.187 2.758 -0.1474 -0.4745 -0.8128 2989TIP3 H279867 11.869 1.036 2.762 0.8753 -0.3988 1.4715 2990TIP3 OH279868 5.267 1.126 0.193 0.9470 -0.0794 0.2431 2990TIP3 H179869 5.279 1.061 0.262 0.1469 -2.0938 -1.4245 2990TIP3 H279870 5.176 1.156 0.204 1.0067 0.0347 0.4216 2991TIP3 OH279871 11.483 8.932 0.890 -0.3954 0.0777 -0.1004 2991TIP3 H179872 11.453 8.955 0.978 2.4758 -0.5542 1.1858 2991TIP3 H279873 11.542 8.858 0.904 1.3180 0.9027 -2.3476 2992TIP3 OH279874 5.592 9.797 11.754 -0.5444 1.0277 -0.0094 2992TIP3 H179875 5.549 9.838 11.829 -0.0122 1.4529 0.0687 2992TIP3 H279876 5.619 9.711 11.786 -1.2501 0.7896 -0.0337 2993TIP3 OH279877 1.593 11.447 3.282 -0.1806 0.3239 0.1730 2993TIP3 H179878 1.632 11.467 3.198 0.1665 -1.1479 -0.0523 2993TIP3 H279879 1.667 11.432 3.340 -0.3977 2.2768 1.0358 2994TIP3 OH279880 4.983 5.413 1.658 -0.0744 0.0588 0.1098 2994TIP3 H179881 5.043 5.380 1.590 0.1347 -0.1195 0.3759 2994TIP3 H279882 4.900 5.425 1.613 -0.1847 -0.9369 0.0173 2995TIP3 OH279883 4.641 2.712 3.661 0.2476 -0.2999 0.2416 2995TIP3 H179884 4.591 2.792 3.642 0.0424 -0.4506 0.1378 2995TIP3 H279885 4.714 2.713 3.599 -0.1379 -0.5367 -0.2285 2996TIP3 OH279886 8.393 8.401 1.326 0.5665 -0.0640 -0.4578 2996TIP3 H179887 8.358 8.345 1.395 -0.7587 0.7520 -0.4404 2996TIP3 H279888 8.463 8.451 1.370 -0.0509 0.2242 0.2258 2997TIP3 OH279889 2.301 11.788 1.570 -0.2569 -0.0231 0.9924 2997TIP3 H179890 2.292 11.818 1.479 0.0990 0.3957 1.0932 2997TIP3 H279891 2.221 11.737 1.586 -0.2050 -0.3050 0.3691 2998TIP3 OH279892 11.363 6.786 11.303 -0.1303 0.6746 -0.3683 2998TIP3 H179893 11.430 6.732 11.345 -0.6921 0.0804 -0.1972 2998TIP3 H279894 11.357 6.864 11.358 -0.3025 0.2599 0.2131 2999TIP3 OH279895 2.902 3.467 0.848 -0.5321 0.3696 0.7969 2999TIP3 H179896 2.903 3.387 0.900 -1.6011 0.2821 0.6966 2999TIP3 H279897 2.838 3.450 0.779 1.8356 -0.0430 -1.4301 3000TIP3 OH279898 6.688 9.756 1.923 0.2566 0.2703 -0.7835 3000TIP3 H179899 6.659 9.715 2.005 0.8861 -0.7398 -1.0524 3000TIP3 H279900 6.767 9.708 1.899 0.6934 1.2911 -1.4139 3001TIP3 OH279901 9.840 11.154 10.348 0.0572 -0.2726 0.3031 3001TIP3 H179902 9.830 11.140 10.442 0.3529 2.1944 0.7633 3001TIP3 H279903 9.928 11.121 10.329 -0.5694 -2.2283 0.5061 3002TIP3 OH279904 8.355 7.048 12.545 -0.3649 0.7976 -0.4864 3002TIP3 H179905 8.450 7.048 12.548 -0.3846 1.2326 0.4596 3002TIP3 H279906 8.332 7.132 12.505 -0.3585 1.2136 0.3525 3003TIP3 OH279907 11.471 5.112 13.655 0.5070 0.3566 0.1947 3003TIP3 H179908 11.444 5.049 13.722 -0.3512 1.3040 0.7825 3003TIP3 H279909 11.389 5.153 13.627 1.1231 1.8732 0.5277 3004TIP3 OH279910 10.819 12.064 0.006 0.1625 -0.0231 -0.1349 3004TIP3 H179911 10.884 12.036 15.402 -0.0535 -1.3853 0.2058 3004TIP3 H279912 10.762 11.988 0.017 0.5383 -0.0608 2.0927 3005TIP3 OH279913 10.304 4.213 0.693 0.2050 -0.5871 0.1257 3005TIP3 H179914 10.350 4.242 0.772 -1.1899 -0.0699 0.7777 3005TIP3 H279915 10.332 4.122 0.681 3.3721 0.3828 -0.9920 3006TIP3 OH279916 7.194 5.618 10.682 0.6134 -0.6810 0.0346 3006TIP3 H179917 7.273 5.661 10.649 0.2528 -0.9982 -1.3110 3006TIP3 H279918 7.129 5.689 10.688 0.5041 -0.7298 -0.5414 3007TIP3 OH279919 7.543 9.911 12.665 -0.1459 -1.0979 0.4025 3007TIP3 H179920 7.588 9.936 12.584 -0.6225 -0.2306 0.3960 3007TIP3 H279921 7.459 9.876 12.636 -0.7839 0.2618 0.5642 3008TIP3 OH279922 0.872 4.606 6.186 0.1222 -0.1634 -0.4191 3008TIP3 H179923 0.870 4.659 6.265 0.4063 -0.5124 -0.1740 3008TIP3 H279924 0.966 4.595 6.167 0.0652 -0.5045 -0.5154 3009TIP3 OH279925 10.849 4.870 3.547 -0.4942 -0.0414 -0.0764 3009TIP3 H179926 10.772 4.824 3.581 -0.8191 -0.3118 -1.1358 3009TIP3 H279927 10.857 4.839 3.456 0.6080 0.3094 -0.1139 3010TIP3 OH279928 6.915 1.131 2.614 0.0440 -0.4013 0.2766 3010TIP3 H179929 6.948 1.221 2.614 -0.2693 -0.2708 1.6759 3010TIP3 H279930 6.820 1.140 2.613 -0.0740 -0.7773 -2.7234 3011TIP3 OH279931 9.133 7.791 10.226 0.5064 0.3784 -0.5281 3011TIP3 H179932 9.138 7.841 10.145 0.6323 1.1519 -0.0525 3011TIP3 H279933 9.178 7.709 10.207 1.1191 0.8306 -1.0411 3012TIP3 OH279934 9.018 10.324 1.668 -0.4166 0.2731 -0.0569 3012TIP3 H179935 8.961 10.276 1.607 0.5366 1.0077 -1.5955 3012TIP3 H279936 9.055 10.394 1.615 -0.2214 1.5003 1.6374 3013TIP3 OH279937 4.271 9.859 13.589 0.5959 -0.3809 -0.9574 3013TIP3 H179938 4.255 9.768 13.613 -0.4063 0.3289 1.3544 3013TIP3 H279939 4.205 9.879 13.522 0.9571 -1.3731 -1.6306 3014TIP3 OH279940 7.152 2.933 14.606 -0.0280 0.2420 -0.5291 3014TIP3 H179941 7.214 3.003 14.588 0.5156 -0.2998 -0.8030 3014TIP3 H279942 7.191 2.884 14.679 0.8821 -1.2861 -1.9831 3015TIP3 OH279943 10.501 6.009 14.516 -0.3462 0.5532 0.1304 3015TIP3 H179944 10.540 5.953 14.583 -2.3226 -0.7772 0.2554 3015TIP3 H279945 10.461 6.081 14.564 -2.7822 -1.0021 0.6274 3016TIP3 OH279946 0.533 10.328 1.411 -0.1914 0.0557 -0.6263 3016TIP3 H179947 0.572 10.366 1.490 -1.2821 -1.1961 0.5783 3016TIP3 H279948 0.577 10.244 1.401 -0.8892 -0.3179 -0.6317 3017TIP3 OH279949 10.659 0.603 1.898 -0.0636 -0.2357 -0.2344 3017TIP3 H179950 10.678 0.551 1.820 1.6520 -0.5896 0.3679 3017TIP3 H279951 10.745 0.629 1.930 -0.7252 -0.2186 1.6159 3018TIP3 OH279952 10.122 2.134 12.414 -0.1990 -0.5086 -0.0433 3018TIP3 H179953 10.095 2.174 12.497 0.9055 1.2753 -0.5047 3018TIP3 H279954 10.144 2.044 12.438 -0.1982 -0.1158 1.5530 3019TIP3 OH279955 1.591 2.919 0.457 -0.4745 0.2657 -0.0431 3019TIP3 H179956 1.686 2.932 0.452 -0.2625 -0.2860 1.7051 3019TIP3 H279957 1.562 2.979 0.526 -1.1120 -0.7592 0.6188 3020TIP3 OH279958 5.941 11.542 4.798 -0.3503 0.1524 0.3679 3020TIP3 H179959 5.949 11.634 4.775 0.3462 -0.0648 -0.3180 3020TIP3 H279960 5.875 11.539 4.867 -0.3330 1.1678 0.4331 3021TIP3 OH279961 4.825 6.957 10.618 0.5074 0.6305 -0.2583 3021TIP3 H179962 4.905 6.958 10.670 -0.9814 -0.5080 2.2476 3021TIP3 H279963 4.830 6.876 10.567 0.6647 0.1682 0.4694 3022TIP3 OH279964 2.074 12.085 4.928 0.6271 0.2398 0.1397 3022TIP3 H179965 2.142 12.056 4.867 -0.0967 -0.6202 -0.2702 3022TIP3 H279966 2.121 0.013 4.994 1.7795 -0.8929 0.2367 3023TIP3 OH279967 10.585 10.857 10.944 -0.0677 0.0129 0.1474 3023TIP3 H179968 10.523 10.893 11.007 -0.4796 -1.7149 0.7930 3023TIP3 H279969 10.556 10.891 10.859 -3.1160 -2.0860 0.1446 3024TIP3 OH279970 3.458 2.041 4.413 -0.3535 -0.3440 -0.0760 3024TIP3 H179971 3.366 2.064 4.421 -0.4381 -0.2413 -1.1741 3024TIP3 H279972 3.481 2.003 4.498 -0.8620 1.4444 0.8947 3025TIP3 OH279973 9.555 2.042 15.379 0.1234 0.5536 -0.4676 3025TIP3 H179974 9.502 2.051 15.300 0.1727 0.0715 -0.5582 3025TIP3 H279975 9.496 2.064 15.451 -0.0019 0.7084 -0.6203 3026TIP3 OH279976 0.100 9.662 14.426 0.2227 -0.1546 0.8198 3026TIP3 H179977 0.070 9.695 14.511 1.1262 -1.5990 1.7427 3026TIP3 H279978 0.195 9.660 14.433 0.2354 -3.8289 1.2563 3027TIP3 OH279979 0.418 2.332 6.360 0.2950 -0.2077 0.1667 3027TIP3 H179980 0.369 2.270 6.307 -0.5126 2.0581 -1.9040 3027TIP3 H279981 0.508 2.326 6.328 0.2894 -0.5056 0.2044 3028TIP3 OH279982 7.520 7.235 13.245 0.2246 -0.5171 0.0681 3028TIP3 H179983 7.611 7.206 13.243 0.4493 0.1708 0.0572 3028TIP3 H279984 7.496 7.233 13.337 0.0555 -1.2682 0.0168 3029TIP3 OH279985 6.069 4.316 10.577 0.1432 -0.1337 0.0366 3029TIP3 H179986 6.019 4.396 10.594 0.6716 0.3478 -0.6171 3029TIP3 H279987 6.025 4.249 10.629 -3.1036 -0.4453 -2.7300 3030TIP3 OH279988 2.294 2.575 11.487 0.5717 0.6992 -0.2662 3030TIP3 H179989 2.374 2.527 11.508 0.5724 1.2528 1.0960 3030TIP3 H279990 2.251 2.588 11.571 -1.1293 0.1538 -0.9943 3031TIP3 OH279991 10.015 5.835 0.263 -0.3908 0.1666 0.5019 3031TIP3 H179992 10.055 5.748 0.265 1.2914 0.8492 3.9547 3031TIP3 H279993 9.921 5.818 0.265 -0.0846 -1.6103 1.5766 3032TIP3 OH279994 9.003 1.172 1.164 -0.0713 -0.3532 -0.4316 3032TIP3 H179995 9.073 1.164 1.229 -0.0379 -0.7159 -0.5125 3032TIP3 H279996 8.931 1.214 1.212 -0.0296 -0.5704 -0.1751 3033TIP3 OH279997 7.557 5.145 4.370 -0.6988 0.1713 -0.0365 3033TIP3 H179998 7.609 5.168 4.293 -0.3891 0.6452 0.3091 3033TIP3 H279999 7.569 5.051 4.381 -2.1771 -0.2598 -1.6304 3034TIP3 OH280000 8.598 4.327 11.877 0.2463 -0.5945 0.1152 3034TIP3 H180001 8.522 4.385 11.865 -0.1962 -1.3701 -0.9872 3034TIP3 H280002 8.580 4.252 11.820 0.4148 -2.2266 2.0957 3035TIP3 OH280003 1.198 11.767 12.922 0.3785 0.3323 0.2206 3035TIP3 H180004 1.271 11.708 12.939 -1.3203 -1.7476 0.8158 3035TIP3 H280005 1.156 11.778 13.008 -1.5727 -0.8096 -0.5154 3036TIP3 OH280006 10.840 8.924 3.799 -0.9317 -0.3557 -0.2128 3036TIP3 H180007 10.866 8.842 3.757 -1.1857 -0.4058 -0.2718 3036TIP3 H280008 10.894 8.929 3.878 2.9968 1.9528 -2.7197 3037TIP3 OH280009 8.973 7.372 14.643 0.4282 0.4241 -0.0809 3037TIP3 H180010 8.987 7.280 14.620 1.2586 0.7421 -0.9169 3037TIP3 H280011 8.958 7.415 14.559 0.0990 1.0685 0.3023 3038TIP3 OH280012 3.619 9.660 15.038 -0.6455 -0.7479 -0.1533 3038TIP3 H180013 3.612 9.574 15.079 1.2518 -0.6059 0.5880 3038TIP3 H280014 3.713 9.670 15.021 -0.5577 1.9354 1.4897 3039TIP3 OH280015 2.315 7.436 15.339 -0.1220 0.5102 0.1907 3039TIP3 H180016 2.385 7.498 15.316 0.0139 0.2347 -0.1430 3039TIP3 H280017 2.360 7.352 15.351 -0.0498 0.7999 2.3306 3040TIP3 OH280018 2.749 5.647 11.744 -0.2789 -0.0506 0.2969 3040TIP3 H180019 2.703 5.641 11.660 0.0836 1.3439 -0.0278 3040TIP3 H280020 2.841 5.635 11.721 -0.0950 1.1660 0.3635 3041TIP3 OH280021 5.838 9.553 11.091 0.3371 0.6077 -0.5382 3041TIP3 H180022 5.918 9.515 11.129 -0.3123 -0.9735 -0.6714 3041TIP3 H280023 5.774 9.550 11.162 0.5749 2.6098 -0.1853 3042TIP3 OH280024 0.119 11.635 3.921 0.4996 -1.2959 -0.1740 3042TIP3 H180025 0.100 11.727 3.938 0.7810 -0.8536 -2.0164 3042TIP3 H280026 0.112 11.593 4.006 0.4356 0.4376 0.7215 3043TIP3 OH280027 1.026 2.856 1.155 -0.0955 -0.2170 0.1935 3043TIP3 H180028 1.114 2.883 1.131 -0.0125 0.5251 1.2267 3043TIP3 H280029 1.033 2.762 1.173 0.8145 0.0852 1.5937 3044TIP3 OH280030 9.219 10.721 15.350 -0.5524 0.5320 -0.1326 3044TIP3 H180031 9.206 10.655 15.281 -0.7509 0.8498 -0.4018 3044TIP3 H280032 9.314 10.728 15.360 -0.4220 -2.6834 2.6774 3045TIP3 OH280033 7.128 6.028 11.179 0.3824 -0.3815 -0.2676 3045TIP3 H180034 7.085 6.099 11.227 1.0829 0.7738 -1.2878 3045TIP3 H280035 7.199 6.000 11.237 1.4947 1.2948 -0.7310 3046TIP3 OH280036 5.896 3.271 13.697 -0.0381 -0.1251 -0.4698 3046TIP3 H180037 5.822 3.328 13.717 0.5469 0.6256 -0.3640 3046TIP3 H280038 5.890 3.255 13.603 0.3251 0.9162 -0.6849 3047TIP3 OH280039 5.841 11.904 11.499 -0.3486 -0.0909 0.3759 3047TIP3 H180040 5.773 11.950 11.548 -0.1817 0.7205 -0.1411 3047TIP3 H280041 5.854 11.822 11.547 -1.1610 0.0784 0.8968 3048TIP3 OH280042 1.904 3.472 11.012 0.0982 0.8512 0.0298 3048TIP3 H180043 1.880 3.557 10.975 0.7440 1.2832 0.5673 3048TIP3 H280044 1.829 3.416 10.994 -0.0265 1.3312 -0.9867 3049TIP3 OH280045 0.110 5.694 2.624 -0.3578 0.8507 0.6429 3049TIP3 H180046 0.125 5.646 2.706 0.5109 -0.9586 -0.5366 3049TIP3 H280047 0.031 5.653 2.587 1.3083 -0.9184 -1.1764 3050TIP3 OH280048 2.892 9.323 14.388 0.0914 -0.2791 -0.0877 3050TIP3 H180049 2.923 9.304 14.476 -0.3471 0.8373 0.3286 3050TIP3 H280050 2.900 9.240 14.341 -1.4647 -1.4072 1.5071 3051TIP3 OH280051 3.463 10.336 4.533 -0.1298 -0.7331 -0.1511 3051TIP3 H180052 3.424 10.347 4.446 -1.6077 1.0527 0.6733 3051TIP3 H280053 3.394 10.364 4.594 0.8263 -2.0187 1.6321 3052TIP3 OH280054 11.633 8.946 3.285 0.1974 -0.2355 0.6170 3052TIP3 H180055 11.708 8.997 3.254 0.7564 -0.8278 0.9711 3052TIP3 H280056 11.602 8.899 3.207 0.6125 -0.4922 0.5987 3053TIP3 OH280057 5.329 8.414 12.343 0.0151 -0.2115 0.4699 3053TIP3 H180058 5.287 8.403 12.428 -1.2624 0.5157 -0.0270 3053TIP3 H280059 5.308 8.333 12.296 0.2774 -0.3935 0.6629 3054TIP3 OH280060 5.065 2.733 13.017 -0.0367 0.1916 0.1314 3054TIP3 H180061 5.108 2.657 13.056 -1.5750 -1.6239 -1.5471 3054TIP3 H280062 5.129 2.766 12.953 -0.4414 -1.5163 -1.2189 3055TIP3 OH280063 1.314 9.692 14.639 0.6332 0.1008 0.3036 3055TIP3 H180064 1.397 9.732 14.611 -0.4558 2.7125 0.4999 3055TIP3 H280065 1.327 9.672 14.732 1.5088 -0.8738 -0.0177 3056TIP3 OH280066 10.243 7.443 13.128 -0.2161 -0.1900 0.2821 3056TIP3 H180067 10.195 7.493 13.193 2.0628 1.7597 0.6012 3056TIP3 H280068 10.284 7.372 13.177 -1.5982 -1.0820 0.2197 3057TIP3 OH280069 5.122 11.641 15.335 -0.2150 0.2683 0.0764 3057TIP3 H180070 5.089 11.621 15.422 -1.0744 1.4214 0.0399 3057TIP3 H280071 5.079 11.723 15.311 0.2641 0.1480 -1.2981 3058TIP3 OH280072 8.736 11.822 9.876 -0.9226 -0.3697 0.3112 3058TIP3 H180073 8.783 11.778 9.947 -1.5705 0.0820 1.0421 3058TIP3 H280074 8.650 11.841 9.914 -1.6190 -0.9791 -0.9146 3059TIP3 OH280075 3.669 1.219 13.580 -0.0533 0.2388 0.2234 3059TIP3 H180076 3.631 1.268 13.653 1.0453 -1.7325 2.2544 3059TIP3 H280077 3.740 1.169 13.620 -0.1325 -1.8100 -1.9980 3060TIP3 OH280078 12.053 4.612 5.374 -0.9405 0.0687 -0.0211 3060TIP3 H180079 12.000 4.654 5.442 -2.0640 0.6079 -1.1896 3060TIP3 H280080 12.017 4.524 5.367 -2.9540 0.9530 -2.0112 3061TIP3 OH280081 4.022 2.673 2.364 0.2138 0.1454 0.0074 3061TIP3 H180082 3.998 2.602 2.305 2.7030 0.6002 -1.7379 3061TIP3 H280083 4.059 2.740 2.307 -0.6313 2.2375 1.7548 3062TIP3 OH280084 6.382 10.214 15.214 -0.2262 0.1957 0.2828 3062TIP3 H180085 6.318 10.163 15.264 -2.3550 1.4611 -0.9745 3062TIP3 H280086 6.364 10.305 15.239 0.5505 0.6369 -0.7062 3063TIP3 OH280087 2.864 9.703 13.490 0.8225 0.7222 0.4479 3063TIP3 H180088 2.924 9.678 13.560 1.5199 4.2509 1.2850 3063TIP3 H280089 2.921 9.727 13.417 0.2568 0.5294 -0.0638 3064TIP3 OH280090 11.734 0.453 12.493 0.0476 0.0745 -0.1993 3064TIP3 H180091 11.806 0.455 12.430 -1.0541 -0.2643 -1.5052 3064TIP3 H280092 11.677 0.383 12.463 -0.7974 0.2807 0.8536 3065TIP3 OH280093 1.508 0.899 14.157 -0.4029 -0.0498 0.5879 3065TIP3 H180094 1.525 0.990 14.181 0.6348 0.1681 -0.8120 3065TIP3 H280095 1.503 0.852 14.240 1.2804 0.9255 1.2758 3066TIP3 OH280096 10.087 4.883 0.674 -0.1514 0.0962 0.4128 3066TIP3 H180097 10.123 4.960 0.719 -3.8362 1.1047 1.9890 3066TIP3 H280098 10.105 4.810 0.733 -0.7535 0.5856 1.2119 3067TIP3 OH280099 0.953 1.362 14.974 0.1163 -0.5371 0.2619 3067TIP3 H180100 0.904 1.302 14.918 -0.4081 -1.3848 1.5809 3067TIP3 H280101 0.890 1.430 14.999 0.0928 -0.6632 0.5506 3068TIP3 OH280102 3.513 2.672 10.218 -0.1667 0.0640 -0.2911 3068TIP3 H180103 3.478 2.590 10.183 -0.0336 -0.7432 1.3837 3068TIP3 H280104 3.588 2.646 10.271 -0.4485 1.1954 0.7073 3069TIP3 OH280105 6.595 10.627 2.438 0.3103 -0.4574 0.1177 3069TIP3 H180106 6.621 10.541 2.470 -0.2055 -0.1878 1.3015 3069TIP3 H280107 6.594 10.683 2.515 0.3457 0.5509 -0.5835 3070TIP3 OH280108 6.020 5.230 2.939 -0.5845 0.0028 0.1820 3070TIP3 H180109 5.972 5.179 3.004 0.3516 1.2504 1.9322 3070TIP3 H280110 5.989 5.320 2.950 0.1671 0.3722 -0.5538 3071TIP3 OH280111 7.628 6.501 5.426 0.3435 -0.2110 -0.2499 3071TIP3 H180112 7.533 6.492 5.413 0.2793 1.2757 -1.0645 3071TIP3 H280113 7.636 6.561 5.500 0.5819 1.6408 -1.7029 3072TIP3 OH280114 5.051 8.186 14.195 0.2630 0.5393 -0.1321 3072TIP3 H180115 5.075 8.094 14.203 0.4174 0.6107 0.2614 3072TIP3 H280116 5.055 8.219 14.285 -0.3072 0.7998 -0.2021 3073TIP3 OH280117 8.764 10.941 14.618 0.3569 -0.1929 1.0348 3073TIP3 H180118 8.821 10.958 14.543 -1.9025 0.1999 -0.7047 3073TIP3 H280119 8.777 10.848 14.637 -0.0702 -0.6764 -0.8136 3074TIP3 OH280120 0.825 10.438 15.319 -0.3001 -0.8590 0.1469 3074TIP3 H180121 0.764 10.502 15.355 -0.4897 -1.4969 1.0054 3074TIP3 H280122 0.843 10.469 15.230 -2.6013 -1.1264 -0.4900 3075TIP3 OH280123 1.354 11.202 1.036 0.2564 -0.0059 0.0106 3075TIP3 H180124 1.276 11.237 1.080 -0.4385 -0.4515 -0.8445 3075TIP3 H280125 1.375 11.267 0.969 -0.0892 -0.4456 -0.5318 3076TIP3 OH280126 10.856 6.928 12.433 -0.0700 -0.3313 -0.2042 3076TIP3 H180127 10.782 6.871 12.455 0.8111 -1.4189 0.0440 3076TIP3 H280128 10.926 6.868 12.410 1.0649 0.6562 0.5824 3077TIP3 OH280129 5.472 9.832 1.913 0.0630 -0.5233 0.2824 3077TIP3 H180130 5.479 9.928 1.911 0.7725 -0.5438 1.1398 3077TIP3 H280131 5.557 9.802 1.880 -0.6090 -0.8844 -1.2201 3078TIP3 OH280132 1.200 5.274 5.922 0.4588 0.0774 0.3659 3078TIP3 H180133 1.193 5.354 5.871 1.2046 0.6635 1.1441 3078TIP3 H280134 1.277 5.288 5.977 -1.1334 0.0976 2.7325 3079TIP3 OH280135 3.559 1.488 1.711 -0.0220 -0.5591 0.5879 3079TIP3 H180136 3.553 1.435 1.790 -1.1428 -0.0791 0.8378 3079TIP3 H280137 3.508 1.440 1.645 -1.3423 0.3319 0.9103 3080TIP3 OH280138 5.462 6.412 4.255 -0.2786 -0.5184 0.6329 3080TIP3 H180139 5.500 6.355 4.188 -1.7856 0.3248 -1.0254 3080TIP3 H280140 5.444 6.354 4.329 1.7769 -1.4108 0.5138 3081TIP3 OH280141 2.582 10.081 5.360 -0.1188 -0.5672 0.5294 3081TIP3 H180142 2.598 10.164 5.406 -1.9930 1.1119 -1.6027 3081TIP3 H280143 2.668 10.056 5.327 0.2802 1.4682 -0.1597 3082TIP3 OH280144 2.011 4.959 14.814 -0.3698 0.4149 -0.2255 3082TIP3 H180145 1.917 4.974 14.804 -0.6243 0.1640 1.4503 3082TIP3 H280146 2.045 5.041 14.850 -0.1224 0.2055 0.0281 3083TIP3 OH280147 5.993 8.906 13.581 -0.6714 0.0490 -0.1353 3083TIP3 H180148 5.917 8.961 13.560 -1.7597 -0.7717 1.4527 3083TIP3 H280149 6.045 8.959 13.641 -1.2478 -0.2704 0.6677 3084TIP3 OH280150 8.243 4.415 13.254 -0.1550 0.1553 -0.6196 3084TIP3 H180151 8.181 4.454 13.191 -1.2468 2.6668 1.8078 3084TIP3 H280152 8.315 4.478 13.259 -0.1723 0.0820 0.7439 3085TIP3 OH280153 6.118 4.764 11.016 -0.4299 -0.0746 -0.9982 3085TIP3 H180154 6.080 4.720 11.093 0.8845 -1.6601 -1.1843 3085TIP3 H280155 6.210 4.737 11.017 0.0770 1.5134 -2.0223 3086TIP3 OH280156 9.314 9.911 2.327 0.3029 0.1287 0.3021 3086TIP3 H180157 9.332 9.818 2.338 0.5332 0.1081 -0.1858 3086TIP3 H280158 9.359 9.934 2.245 -0.7549 0.3952 -0.2305 3087TIP3 OH280159 5.025 9.341 1.288 0.1603 0.5340 -0.7405 3087TIP3 H180160 5.100 9.365 1.343 0.1006 0.8545 -0.7964 3087TIP3 H280161 5.052 9.365 1.199 0.2034 0.1416 -0.8339 3088TIP3 OH280162 0.417 6.487 14.304 -0.1455 -0.3151 -0.0697 3088TIP3 H180163 0.428 6.492 14.399 -0.3157 0.3190 -0.0749 3088TIP3 H280164 0.504 6.468 14.271 0.4834 1.9805 0.0642 3089TIP3 OH280165 0.788 9.389 5.203 -0.4234 0.2163 -0.8918 3089TIP3 H180166 0.739 9.364 5.281 -1.2540 1.7233 -0.8856 3089TIP3 H280167 0.722 9.418 5.141 0.3015 -0.0135 -1.7988 3090TIP3 OH280168 1.401 9.345 14.067 0.3018 0.5717 0.0158 3090TIP3 H180169 1.468 9.412 14.054 -0.8891 1.6194 -1.0874 3090TIP3 H280170 1.327 9.392 14.104 -0.0392 -0.4506 0.6809 3091TIP3 OH280171 1.738 2.238 4.418 -0.2659 -0.3203 -0.3270 3091TIP3 H180172 1.776 2.231 4.331 -0.5258 2.8107 -0.8187 3091TIP3 H280173 1.808 2.210 4.477 1.2858 1.0613 -1.4147 3092TIP3 OH280174 5.125 2.468 3.775 -0.1017 0.3411 -0.0058 3092TIP3 H180175 5.185 2.422 3.834 0.6424 0.4278 -0.6733 3092TIP3 H280176 5.099 2.402 3.711 -0.7800 0.2904 0.3046 3093TIP3 OH280177 3.751 8.744 1.945 0.1312 -0.4344 0.0314 3093TIP3 H180178 3.778 8.812 2.007 -0.3498 -0.3509 0.1535 3093TIP3 H280179 3.658 8.731 1.963 0.3588 -1.5913 0.4600 3094TIP3 OH280180 10.826 5.815 10.862 -0.0978 0.4018 0.0877 3094TIP3 H180181 10.860 5.740 10.910 -1.7566 -0.0165 0.6795 3094TIP3 H280182 10.752 5.846 10.915 -1.6996 0.2234 -1.9291 3095TIP3 OH280183 7.620 4.404 10.791 -0.3804 0.2541 -0.6797 3095TIP3 H180184 7.539 4.363 10.761 0.0130 -0.1451 -1.2137 3095TIP3 H280185 7.688 4.339 10.772 -0.2781 -0.7876 2.5626 3096TIP3 OH280186 10.206 0.584 13.259 0.0704 0.3733 0.2311 3096TIP3 H180187 10.253 0.646 13.315 -1.0130 1.7064 -0.2726 3096TIP3 H280188 10.262 0.576 13.181 -0.6070 2.1888 -0.5004 3097TIP3 OH280189 9.424 8.774 4.083 0.3517 -0.4988 -0.3667 3097TIP3 H180190 9.475 8.810 4.010 0.5952 -0.6637 -0.2780 3097TIP3 H280191 9.473 8.799 4.161 1.4644 -2.4647 -0.3654 3098TIP3 OH280192 8.867 2.550 2.155 0.0256 -0.0346 0.3563 3098TIP3 H180193 8.858 2.541 2.250 -1.1040 -0.6622 0.2112 3098TIP3 H280194 8.908 2.468 2.127 -0.6234 -0.3147 0.1987 3099TIP3 OH280195 10.359 6.964 1.133 -0.3114 0.1055 0.0112 3099TIP3 H180196 10.401 6.883 1.161 0.3012 0.1595 -0.7179 3099TIP3 H280197 10.281 6.936 1.087 1.4568 -0.2943 -2.9970 3100TIP3 OH280198 0.751 9.893 3.174 0.0886 -0.1931 -0.1190 3100TIP3 H180199 0.678 9.955 3.183 0.3730 -0.0201 1.1863 3100TIP3 H280200 0.820 9.929 3.230 0.9568 -0.6941 -0.8367 3101TIP3 OH280201 7.329 3.688 5.044 -0.0498 0.2725 0.0917 3101TIP3 H180202 7.402 3.631 5.068 0.9330 0.3149 -2.4612 3101TIP3 H280203 7.255 3.655 5.094 1.1098 -1.5133 0.7213 3102TIP3 OH280204 9.222 11.730 0.306 -0.5691 0.3824 -0.6767 3102TIP3 H180205 9.237 11.795 0.237 -0.3039 0.5671 -0.4484 3102TIP3 H280206 9.279 11.657 0.283 -1.1477 0.0695 -1.1400 3103TIP3 OH280207 1.054 9.401 12.194 0.0836 -0.4862 -0.3382 3103TIP3 H180208 1.015 9.485 12.218 1.2112 -0.5080 1.8658 3103TIP3 H280209 1.147 9.412 12.212 0.4357 -1.8516 -1.1776 3104TIP3 OH280210 5.132 0.393 11.568 0.2053 0.5172 0.3651 3104TIP3 H180211 5.225 0.408 11.550 0.1459 -0.5697 -1.0045 3104TIP3 H280212 5.092 0.382 11.482 -1.2467 1.1778 0.9188 3105TIP3 OH280213 9.626 9.037 2.812 -0.1525 -0.3370 -0.0729 3105TIP3 H180214 9.635 8.991 2.729 2.3759 -0.2723 0.0638 3105TIP3 H280215 9.625 8.967 2.878 -1.6978 -0.3672 -0.0913 3106TIP3 OH280216 5.962 10.585 12.833 -0.0666 0.4099 -0.4527 3106TIP3 H180217 5.974 10.546 12.747 -1.3803 1.1989 -1.0288 3106TIP3 H280218 6.041 10.637 12.847 0.8664 -0.9520 -0.4640 3107TIP3 OH280219 7.769 0.794 14.291 0.5377 -0.1789 -0.4720 3107TIP3 H180220 7.673 0.800 14.295 0.5486 0.3461 -0.9246 3107TIP3 H280221 7.787 0.701 14.306 0.0759 -0.0105 1.4280 3108TIP3 OH280222 6.799 10.811 8.915 0.3942 0.1397 -0.1322 3108TIP3 H180223 6.788 10.892 8.864 -1.5439 -0.7079 -1.1902 3108TIP3 H280224 6.710 10.775 8.920 0.6524 -0.3385 3.0621 3109TIP3 OH280225 4.284 7.357 13.726 0.0931 -0.1333 0.5910 3109TIP3 H180226 4.211 7.412 13.757 -0.3736 -0.8123 0.7165 3109TIP3 H280227 4.357 7.418 13.715 0.1696 0.2121 2.6144 3110TIP3 OH280228 3.577 3.024 14.658 0.1042 -0.4365 0.2642 3110TIP3 H180229 3.624 3.035 14.575 2.1183 0.6779 1.4689 3110TIP3 H280230 3.488 3.002 14.633 0.8144 -0.7837 -2.1828 3111TIP3 OH280231 5.901 3.265 4.560 -0.2997 -0.7975 -0.0067 3111TIP3 H180232 5.860 3.215 4.490 -0.6465 -2.9331 1.6101 3111TIP3 H280233 5.985 3.223 4.574 -0.7474 -1.2286 1.6346 3112TIP3 OH280234 1.650 9.872 12.840 -0.1549 -0.4631 -0.0009 3112TIP3 H180235 1.586 9.881 12.769 0.0322 -1.0328 -0.2484 3112TIP3 H280236 1.622 9.936 12.905 1.3476 2.1894 -1.7968 3113TIP3 OH280237 7.291 4.946 1.062 -0.2079 -0.1203 -0.0089 3113TIP3 H180238 7.375 4.920 1.099 0.1434 -0.4827 -1.0245 3113TIP3 H280239 7.249 4.863 1.038 -1.3040 -0.0156 1.3770 3114TIP3 OH280240 7.650 11.308 12.120 0.2708 -0.5628 -0.2006 3114TIP3 H180241 7.576 11.361 12.149 -0.4667 -1.7683 0.1982 3114TIP3 H280242 7.657 11.326 12.026 -0.8437 -0.7883 -0.3412 3115TIP3 OH280243 4.615 10.149 11.859 0.8139 -0.2680 0.1693 3115TIP3 H180244 4.532 10.192 11.836 0.3267 -1.7373 -0.9401 3115TIP3 H280245 4.680 10.219 11.851 -0.4543 1.4031 2.7731 3116TIP3 OH280246 7.368 12.081 10.597 -0.2168 0.1135 0.1575 3116TIP3 H180247 7.273 12.068 10.595 -0.2248 0.2172 -0.3212 3116TIP3 H280248 7.397 12.037 10.677 -0.2853 -2.4844 -1.1490 3117TIP3 OH280249 11.180 0.843 1.123 0.2385 -0.1470 0.1905 3117TIP3 H180250 11.214 0.892 1.048 3.0521 -1.6651 0.3394 3117TIP3 H280251 11.250 0.848 1.188 -0.9713 -1.2235 1.6382 3118TIP3 OH280252 1.600 10.578 4.598 -0.0852 0.5685 -0.6417 3118TIP3 H180253 1.631 10.651 4.543 2.2117 1.8424 2.0789 3118TIP3 H280254 1.679 10.543 4.638 -1.4629 -1.5135 0.4368 3119TIP3 OH280255 2.300 8.155 4.458 0.2366 0.3435 -0.3926 3119TIP3 H180256 2.368 8.087 4.450 0.5592 0.6719 -0.4775 3119TIP3 H280257 2.295 8.174 4.551 -0.3288 -0.2693 -0.2907 3120TIP3 OH280258 0.447 9.224 10.339 -0.2795 -0.1886 0.0797 3120TIP3 H180259 0.445 9.316 10.365 2.6831 -0.1750 0.5858 3120TIP3 H280260 0.480 9.225 10.249 -3.1132 -0.6819 -1.0782 3121TIP3 OH280261 10.323 4.854 3.532 0.1020 0.4044 0.5047 3121TIP3 H180262 10.391 4.918 3.551 0.0368 0.7917 -0.5037 3121TIP3 H280263 10.361 4.770 3.558 1.2998 0.5101 -0.7797 3122TIP3 OH280264 7.117 3.127 11.877 0.3500 0.0524 0.1133 3122TIP3 H180265 7.055 3.195 11.850 0.9065 0.4478 -0.2178 3122TIP3 H280266 7.087 3.048 11.834 -0.9163 -0.1665 1.3366 3123TIP3 OH280267 11.827 2.055 14.205 -0.1117 0.6859 -0.4913 3123TIP3 H180268 11.881 1.988 14.246 0.6671 1.1474 -0.7522 3123TIP3 H280269 11.829 2.034 14.112 -1.8147 -0.3169 -0.3408 3124TIP3 OH280270 5.276 5.646 0.575 0.3525 0.0638 -0.1134 3124TIP3 H180271 5.333 5.677 0.645 1.4028 -0.9395 -0.4855 3124TIP3 H280272 5.214 5.717 0.561 -0.4167 -0.0207 2.3724 3125TIP3 OH280273 1.801 5.162 12.349 0.1914 0.3455 0.0592 3125TIP3 H180274 1.805 5.069 12.328 2.5276 0.0342 1.5059 3125TIP3 H280275 1.842 5.206 12.274 -1.3832 0.3086 -0.8612 3126TIP3 OH280276 8.741 0.537 0.115 -0.2545 0.2621 -0.7302 3126TIP3 H180277 8.741 0.464 0.053 0.2124 -0.3979 0.0295 3126TIP3 H280278 8.654 0.576 0.105 -0.4300 -0.2540 -1.3084 3127TIP3 OH280279 0.655 2.554 12.331 -0.2452 0.4547 -0.2082 3127TIP3 H180280 0.664 2.590 12.419 -1.0296 1.0668 -0.3707 3127TIP3 H280281 0.704 2.614 12.275 1.3087 -0.6042 -0.0566 3128TIP3 OH280282 12.002 2.959 4.851 -0.3107 -0.4980 -0.2192 3128TIP3 H180283 11.955 3.024 4.903 -0.2081 0.0459 -0.8021 3128TIP3 H280284 11.935 2.920 4.795 -0.5146 -1.4197 0.6332 3129TIP3 OH280285 7.033 0.443 10.701 -0.3457 -0.2163 0.6520 3129TIP3 H180286 7.056 0.355 10.734 -1.0751 -0.4136 0.6429 3129TIP3 H280287 7.020 0.430 10.607 -0.5082 -0.1066 0.6608 3130TIP3 OH280288 11.524 11.777 4.764 0.1855 0.5108 -0.9433 3130TIP3 H180289 11.528 11.685 4.789 0.8220 0.9217 0.5760 3130TIP3 H280290 11.614 11.801 4.745 0.0092 0.8109 -1.4301 3131TIP3 OH280291 9.351 6.316 1.702 -0.1486 -0.3182 -0.2861 3131TIP3 H180292 9.383 6.251 1.639 1.4367 -1.4024 1.5143 3131TIP3 H280293 9.265 6.283 1.728 0.1787 -1.1199 -0.1916 3132TIP3 OH280294 6.058 2.057 2.007 0.1255 -0.3234 -0.2457 3132TIP3 H180295 6.032 2.013 2.088 -0.6956 -1.7869 -1.2559 3132TIP3 H280296 6.145 2.024 1.988 -0.5411 -1.6956 -1.0711 3133TIP3 OH280297 8.990 11.193 14.310 0.5686 -0.1594 0.2691 3133TIP3 H180298 8.956 11.266 14.258 1.8912 -0.1699 -0.6683 3133TIP3 H280299 8.929 11.185 14.383 -0.0071 1.4146 0.0040 3134TIP3 OH280300 1.369 4.078 14.669 0.0734 0.1382 -0.2583 3134TIP3 H180301 1.280 4.080 14.632 0.1703 -0.4276 -0.5380 3134TIP3 H280302 1.379 4.163 14.712 -1.4043 -0.6124 1.7004 3135TIP3 OH280303 10.223 8.349 13.993 -0.3097 0.1499 0.6064 3135TIP3 H180304 10.302 8.402 13.980 0.2253 -0.7822 -0.1287 3135TIP3 H280305 10.206 8.354 14.087 0.9271 -0.0362 0.8614 3136TIP3 OH280306 9.728 0.829 15.157 0.2927 0.7410 -0.2419 3136TIP3 H180307 9.799 0.886 15.126 2.2883 -2.3258 -1.7433 3136TIP3 H280308 9.762 0.793 15.239 0.2090 -0.2568 -0.6443 3137TIP3 OH280309 4.445 9.942 15.323 0.2341 0.7992 -0.1045 3137TIP3 H180310 4.367 9.918 15.372 0.2712 2.2600 0.7395 3137TIP3 H280311 4.411 9.971 15.237 -0.0327 0.2921 -0.1727 3138TIP3 OH280312 7.599 6.078 1.889 -0.0580 -0.1413 0.1189 3138TIP3 H180313 7.683 6.057 1.931 0.1175 -2.0711 -1.0986 3138TIP3 H280314 7.534 6.033 1.942 -0.0605 -0.6983 -0.3486 3139TIP3 OH280315 10.420 8.288 2.826 0.2412 0.6641 -0.0718 3139TIP3 H180316 10.392 8.335 2.905 -0.7991 -0.4693 0.2514 3139TIP3 H280317 10.371 8.329 2.755 0.5185 1.0975 -0.0213 3140TIP3 OH280318 0.655 8.136 2.263 -0.1312 0.4172 0.3553 3140TIP3 H180319 0.705 8.145 2.183 1.3647 -1.6328 0.9730 3140TIP3 H280320 0.647 8.225 2.297 1.2248 1.0366 -0.8701 3141TIP3 OH280321 2.737 6.315 0.064 0.5377 0.0989 0.1819 3141TIP3 H180322 2.815 6.345 0.112 1.8870 0.4275 -2.0966 3141TIP3 H280323 2.733 6.221 0.081 3.3044 -0.5349 -2.0769 3142TIP3 OH280324 11.462 8.991 14.298 0.2507 -0.2102 0.2256 3142TIP3 H180325 11.369 8.988 14.322 0.1199 1.5135 0.0618 3142TIP3 H280326 11.462 9.009 14.204 0.7589 -0.7725 0.1127 3143TIP3 OH280327 11.969 10.290 4.017 -0.2276 0.1043 -0.3379 3143TIP3 H180328 11.938 10.375 3.986 -0.5556 -0.5729 -1.9479 3143TIP3 H280329 11.889 10.240 4.036 -0.0791 0.8392 2.8114 3144TIP3 OH280330 5.310 1.626 3.931 0.1404 0.1334 -0.0499 3144TIP3 H180331 5.234 1.682 3.944 -0.7122 -1.0260 0.2041 3144TIP3 H280332 5.382 1.685 3.909 -0.2558 1.5032 2.0652 3145TIP3 OH280333 1.415 1.160 4.680 -0.0690 -0.5090 0.5861 3145TIP3 H180334 1.420 1.115 4.595 -1.0484 -1.6597 1.1130 3145TIP3 H280335 1.331 1.205 4.678 0.8509 1.2593 0.1126 3146TIP3 OH280336 0.969 10.894 4.061 0.1400 0.1243 0.5283 3146TIP3 H180337 0.892 10.926 4.014 -1.1823 -1.9134 1.1835 3146TIP3 H280338 0.969 10.942 4.144 -1.0732 -0.5587 0.9566 3147TIP3 OH280339 9.312 2.564 13.440 0.3260 0.1555 -0.4893 3147TIP3 H180340 9.228 2.569 13.393 0.2132 0.8699 -0.2307 3147TIP3 H280341 9.294 2.605 13.525 0.5462 -1.0748 0.1702 3148TIP3 OH280342 2.236 1.984 13.698 -0.0589 -0.3599 0.2472 3148TIP3 H180343 2.244 2.053 13.764 0.9714 1.4274 -1.6242 3148TIP3 H280344 2.165 2.013 13.641 -0.1905 -1.3028 -0.0845 3149TIP3 OH280345 2.145 0.151 11.440 0.2243 0.0108 -0.3550 3149TIP3 H180346 2.088 0.227 11.451 -1.0770 -0.3822 -3.3962 3149TIP3 H280347 2.087 0.083 11.406 1.6064 -2.0094 1.1544 3150TIP3 OH280348 2.674 0.728 10.512 1.0691 0.2801 0.1889 3150TIP3 H180349 2.757 0.720 10.464 1.4199 1.7326 0.5026 3150TIP3 H280350 2.701 0.738 10.604 0.5248 0.2907 0.3511 3151TIP3 OH280351 9.190 2.297 11.157 -0.1117 0.6157 0.2677 3151TIP3 H180352 9.117 2.271 11.100 -1.0672 1.1879 1.1950 3151TIP3 H280353 9.268 2.285 11.103 -0.8187 -0.7412 -0.4938 3152TIP3 OH280354 1.007 2.664 2.473 -0.1279 0.2935 0.0201 3152TIP3 H180355 0.955 2.688 2.549 -0.1769 -0.9747 0.4031 3152TIP3 H280356 1.098 2.674 2.502 -0.1340 -1.0260 0.5486 3153TIP3 OH280357 5.054 9.267 14.182 0.5057 -0.2573 0.1283 3153TIP3 H180358 5.137 9.300 14.217 1.0122 0.0734 -1.3376 3153TIP3 H280359 4.998 9.256 14.259 1.7651 -0.0824 1.0899 3154TIP3 OH280360 2.697 12.109 13.836 0.6015 -0.2660 0.7631 3154TIP3 H180361 2.630 0.047 13.865 0.1050 -1.1114 1.4576 3154TIP3 H280362 2.709 0.004 13.743 -1.5675 -0.9615 0.2970 3155TIP3 OH280363 4.389 3.140 10.369 -0.5006 -0.2148 0.2515 3155TIP3 H180364 4.310 3.166 10.416 1.7944 3.4402 2.5710 3155TIP3 H280365 4.431 3.076 10.426 -0.1841 0.3969 0.7157 3156TIP3 OH280366 1.467 1.571 13.434 0.1083 -0.0966 1.1483 3156TIP3 H180367 1.387 1.621 13.451 -0.7388 -1.3803 1.0637 3156TIP3 H280368 1.487 1.529 13.517 1.0528 0.6827 1.3304 3157TIP3 OH280369 1.519 0.468 3.501 0.4539 -0.0714 0.1526 3157TIP3 H180370 1.577 0.392 3.502 -0.3962 -0.7385 -0.0334 3157TIP3 H280371 1.525 0.502 3.411 -0.9772 -1.3791 -0.4882 3158TIP3 OH280372 8.267 6.754 10.585 0.3251 0.1493 -0.3206 3158TIP3 H180373 8.339 6.743 10.648 -0.6906 -0.5782 0.7587 3158TIP3 H280374 8.269 6.673 10.533 0.0200 -0.0582 -0.0079 3159TIP3 OH280375 3.415 12.033 11.372 -0.0110 0.1508 -0.0036 3159TIP3 H180376 3.389 11.940 11.369 0.6421 -0.0392 0.1580 3159TIP3 H280377 3.506 12.033 11.342 -0.5974 0.9784 -1.9763 3160TIP3 OH280378 0.326 5.093 9.910 0.4650 0.2717 0.4096 3160TIP3 H180379 0.270 5.133 9.977 -0.1751 -0.3862 0.2778 3160TIP3 H280380 0.406 5.145 9.912 0.2634 0.5647 1.3399 3161TIP3 OH280381 0.942 5.103 10.937 -0.0709 -0.8149 0.3756 3161TIP3 H180382 0.869 5.086 10.878 0.8765 0.1812 -1.1589 3161TIP3 H280383 0.963 5.195 10.923 2.0801 -1.3039 0.0504 3162TIP3 OH280384 0.991 8.645 10.528 0.3080 -0.2429 0.3394 3162TIP3 H180385 1.013 8.576 10.590 2.5241 -0.1749 -0.2651 3162TIP3 H280386 1.057 8.637 10.459 -0.7222 1.0965 -0.8700 3163TIP3 OH280387 11.430 11.536 0.121 0.1879 0.0222 0.4865 3163TIP3 H180388 11.344 11.536 0.162 1.4642 -1.0139 3.4824 3163TIP3 H280389 11.439 11.447 0.086 -0.4946 0.5876 -1.1855 3164TIP3 OH280390 1.766 11.443 12.695 -0.2648 0.4356 0.2470 3164TIP3 H180391 1.699 11.506 12.668 0.3371 1.0567 0.1819 3164TIP3 H280392 1.761 11.373 12.630 -0.9408 0.4078 0.3210 3165TIP3 OH280393 0.162 12.078 4.037 0.2654 0.0538 -0.1504 3165TIP3 H180394 0.165 12.040 3.949 1.4018 0.0012 -0.1068 3165TIP3 H280395 0.122 0.041 4.025 -1.4028 -0.7297 -0.4040 3166TIP3 OH280396 1.962 2.360 4.760 -0.0136 0.2459 0.3366 3166TIP3 H180397 2.001 2.448 4.758 0.1698 0.1888 1.1637 3166TIP3 H280398 1.970 2.329 4.670 -0.0372 1.0603 0.0459 3167TIP3 OH280399 2.910 3.071 5.264 -0.4118 -0.2634 -0.2067 3167TIP3 H180400 2.916 3.096 5.356 1.0538 0.7660 -0.5583 3167TIP3 H280401 2.906 2.975 5.266 -0.8568 -0.2429 0.9331 3168TIP3 OH280402 9.480 3.624 2.862 -0.5401 -0.4511 0.0690 3168TIP3 H180403 9.455 3.617 2.770 -2.7770 1.1049 0.4554 3168TIP3 H280404 9.402 3.661 2.905 1.6842 2.6171 1.9008 3169TIP3 OH280405 9.668 1.214 11.968 -0.0397 -0.2425 0.1580 3169TIP3 H180406 9.639 1.302 11.991 0.5167 -0.3931 1.5084 3169TIP3 H280407 9.606 1.156 12.012 0.7004 -0.5284 0.8531 3170TIP3 OH280408 2.435 8.494 1.007 -0.1421 -0.6467 0.0409 3170TIP3 H180409 2.459 8.410 1.045 2.7208 0.1497 0.2647 3170TIP3 H280410 2.510 8.518 0.953 -1.3384 1.2689 -0.8800 3171TIP3 OH280411 9.282 1.292 10.234 -0.1616 -0.0506 -0.3570 3171TIP3 H180412 9.297 1.216 10.290 0.1632 -0.6032 -1.1708 3171TIP3 H280413 9.361 1.300 10.181 -0.6928 0.0778 -1.1661 3172TIP3 OH280414 9.480 9.972 4.987 0.4902 -0.4977 -0.0627 3172TIP3 H180415 9.467 10.065 4.972 1.9469 -0.2081 0.2719 3172TIP3 H280416 9.408 9.929 4.941 -0.6904 0.8184 0.4835 3173TIP3 OH280417 3.329 11.270 1.667 -0.1508 -0.0367 -0.2001 3173TIP3 H180418 3.279 11.234 1.594 -1.1375 -0.9483 0.8785 3173TIP3 H280419 3.389 11.199 1.692 0.5752 0.4754 -0.4796 3174TIP3 OH280420 11.606 5.756 14.885 -0.1024 -0.0015 -0.7393 3174TIP3 H180421 11.598 5.840 14.841 -0.7267 0.6317 0.5171 3174TIP3 H280422 11.693 5.757 14.926 0.6158 -0.7287 -2.1743 3175TIP3 OH280423 3.779 6.686 0.538 -0.3028 -0.1560 -0.2493 3175TIP3 H180424 3.831 6.748 0.486 -0.1027 -1.2403 -1.3639 3175TIP3 H280425 3.741 6.740 0.608 2.1117 0.7432 0.4834 3176TIP3 OH280426 0.565 1.860 12.615 0.4242 -0.7058 -0.1009 3176TIP3 H180427 0.639 1.852 12.675 -0.8333 2.3223 2.0762 3176TIP3 H280428 0.487 1.852 12.671 -0.8123 2.3047 -1.1783 3177TIP3 OH280429 0.655 6.751 11.842 -0.2654 0.1730 0.7886 3177TIP3 H180430 0.691 6.663 11.843 0.9996 0.6179 -0.8967 3177TIP3 H280431 0.573 6.743 11.792 -0.5321 -0.1584 1.2705 3178TIP3 OH280432 5.013 0.992 12.044 0.2501 0.1376 0.0894 3178TIP3 H180433 4.921 1.005 12.021 -0.3353 -2.0187 0.9517 3178TIP3 H280434 5.020 1.020 12.136 0.7474 1.3399 -0.2928 3179TIP3 OH280435 4.270 10.274 0.241 0.7071 -0.0145 -0.0004 3179TIP3 H180436 4.302 10.245 0.326 -0.2227 -0.6115 0.1626 3179TIP3 H280437 4.184 10.232 0.232 -1.6083 4.0019 1.0415 3180TIP3 OH280438 8.270 10.077 0.908 0.6429 0.1580 0.2333 3180TIP3 H180439 8.231 10.044 0.989 1.1718 0.6036 0.6750 3180TIP3 H280440 8.295 10.167 0.928 0.3222 0.4373 -0.5839 3181TIP3 OH280441 1.446 3.615 1.185 0.3273 -0.3909 0.1445 3181TIP3 H180442 1.386 3.620 1.110 0.7991 -0.8775 -0.2741 3181TIP3 H280443 1.508 3.686 1.170 1.0967 -1.1815 -0.5399 3182TIP3 OH280444 5.750 8.697 12.915 -0.7436 -0.2481 -0.5314 3182TIP3 H180445 5.807 8.653 12.978 -0.9206 -0.5295 -0.5673 3182TIP3 H280446 5.802 8.771 12.883 0.1662 -1.3350 -1.6646 3183TIP3 OH280447 7.687 4.631 11.248 0.1628 -0.7153 -0.4016 3183TIP3 H180448 7.739 4.667 11.177 -0.9272 -3.6561 -2.9145 3183TIP3 H280449 7.753 4.598 11.311 1.1434 1.3609 -0.2603 3184TIP3 OH280450 8.366 9.282 0.311 -0.4147 0.0689 -0.1658 3184TIP3 H180451 8.303 9.341 0.269 -0.0413 -0.1888 -1.1155 3184TIP3 H280452 8.330 9.194 0.296 0.4896 -0.1269 -1.2970 3185TIP3 OH280453 9.188 11.093 14.154 0.2606 -0.2832 0.4154 3185TIP3 H180454 9.111 11.124 14.203 1.5584 0.5540 2.0170 3185TIP3 H280455 9.233 11.035 14.216 0.7636 -1.0157 -0.6170 3186TIP3 OH280456 10.549 8.587 10.922 0.3022 -0.0531 0.1517 3186TIP3 H180457 10.456 8.579 10.943 -0.0169 0.6887 -0.8599 3186TIP3 H280458 10.551 8.652 10.852 1.6010 0.0095 0.2357 3187TIP3 OH280459 3.532 3.886 11.412 -0.1198 -0.6857 -0.2104 3187TIP3 H180460 3.604 3.858 11.355 -0.2850 -0.4730 -0.5258 3187TIP3 H280461 3.566 3.964 11.456 -1.0539 1.0253 -2.3187 3188TIP3 OH280462 3.319 0.273 2.031 -0.1112 -0.1114 -0.3803 3188TIP3 H180463 3.390 0.325 1.994 0.1689 0.4154 0.8478 3188TIP3 H280464 3.358 0.188 2.049 0.9721 0.8631 2.5071 3189TIP3 OH280465 6.469 6.500 3.917 -0.4864 -0.5212 0.1544 3189TIP3 H180466 6.560 6.483 3.942 -0.6097 -1.0829 0.2422 3189TIP3 H280467 6.451 6.436 3.848 -0.1999 0.9045 -1.3209 3190TIP3 OH280468 0.871 11.212 2.378 -0.0596 0.2206 -0.0690 3190TIP3 H180469 0.855 11.273 2.450 0.1561 -1.5475 1.5693 3190TIP3 H280470 0.939 11.253 2.325 0.5802 1.0716 1.3795 3191TIP3 OH280471 11.766 11.459 4.484 0.3938 -0.0381 0.5786 3191TIP3 H180472 11.808 11.376 4.462 -0.2988 -0.4843 0.8960 3191TIP3 H280473 11.687 11.433 4.532 -0.7521 0.7320 -0.8127 3192TIP3 OH280474 10.160 3.863 2.649 0.3175 0.4815 -0.2463 3192TIP3 H180475 10.176 3.866 2.743 2.5751 1.8705 -0.6099 3192TIP3 H280476 10.195 3.778 2.621 -2.2342 -0.8809 0.3774 3193TIP3 OH280477 3.289 11.160 14.696 0.6247 0.8412 0.1642 3193TIP3 H180478 3.251 11.246 14.712 0.8808 1.2251 -1.1901 3193TIP3 H280479 3.255 11.106 14.768 -1.6694 1.4135 -0.3923 3194TIP3 OH280480 0.711 2.095 3.151 0.0012 0.6903 -0.0490 3194TIP3 H180481 0.726 2.178 3.106 -0.8187 1.1899 0.5722 3194TIP3 H280482 0.788 2.086 3.209 -0.0858 1.2083 0.1554 3195TIP3 OH280483 11.353 4.066 2.853 0.4429 0.3951 -0.3919 3195TIP3 H180484 11.327 4.053 2.762 -0.1273 0.6059 -0.2615 3195TIP3 H280485 11.290 4.129 2.888 1.8281 1.8401 -0.3899 3196TIP3 OH280486 4.365 5.458 10.858 -0.8450 -0.2327 -0.3300 3196TIP3 H180487 4.321 5.427 10.938 -1.0159 0.3132 -0.2063 3196TIP3 H280488 4.353 5.553 10.860 1.2618 0.0852 0.2791 3197TIP3 OH280489 4.671 9.920 4.192 -0.0987 -0.2504 0.0156 3197TIP3 H180490 4.588 9.876 4.209 -1.4541 2.1775 0.1329 3197TIP3 H280491 4.702 9.947 4.279 0.7487 -1.0159 -0.0423 3198TIP3 OH280492 8.147 9.906 11.659 0.0729 0.3455 0.1128 3198TIP3 H180493 8.191 9.843 11.603 0.7279 0.7639 0.1528 3198TIP3 H280494 8.068 9.930 11.610 0.2506 0.1383 -0.2797 3199TIP3 OH280495 9.484 7.774 12.196 -0.2047 1.1802 0.1439 3199TIP3 H180496 9.541 7.720 12.141 0.0596 0.7005 0.8913 3199TIP3 H280497 9.451 7.841 12.135 0.9515 1.3270 -0.3648 3200TIP3 OH280498 6.647 11.055 12.151 -0.1454 0.0602 -0.3567 3200TIP3 H180499 6.686 11.121 12.092 -1.2642 1.3078 0.2366 3200TIP3 H280500 6.661 10.972 12.106 0.7705 0.7590 -1.4410 3201TIP3 OH280501 6.135 6.246 10.929 -0.6343 -0.2896 -0.1174 3201TIP3 H180502 6.050 6.287 10.943 -1.2319 -1.4087 -0.3301 3201TIP3 H280503 6.181 6.256 11.012 -0.8350 0.6106 -0.1015 3202TIP3 OH280504 0.989 11.328 13.157 -0.0602 -0.1203 0.1498 3202TIP3 H180505 1.030 11.285 13.232 -0.2201 -1.7180 -0.6309 3202TIP3 H280506 1.057 11.386 13.123 0.2996 -0.0251 1.0131 3203TIP3 OH280507 4.597 7.672 0.321 0.2256 -0.0267 -0.2831 3203TIP3 H180508 4.609 7.748 0.378 -0.8591 -0.7148 0.8977 3203TIP3 H280509 4.686 7.638 0.308 0.5655 0.5966 0.3522 3204TIP3 OH280510 5.217 8.680 14.806 0.6479 -0.6031 0.7693 3204TIP3 H180511 5.310 8.667 14.823 1.3733 0.7436 -1.6764 3204TIP3 H280512 5.203 8.641 14.720 -0.4412 1.3423 0.0055 3205TIP3 OH280513 1.935 10.919 3.482 -0.3816 -0.0753 0.1008 3205TIP3 H180514 1.944 10.825 3.465 -2.1202 -0.4734 1.0624 3205TIP3 H280515 2.024 10.953 3.482 0.2259 -1.5547 -1.1286 3206TIP3 OH280516 2.261 7.873 1.299 -0.2493 0.8559 -0.5892 3206TIP3 H180517 2.320 7.908 1.366 2.2135 -1.8140 -1.1909 3206TIP3 H280518 2.307 7.890 1.216 0.3918 -2.2674 -0.9970 3207TIP3 OH280519 5.945 9.142 11.131 0.1866 0.0430 -1.0210 3207TIP3 H180520 5.864 9.166 11.086 0.1246 -1.1193 -1.5732 3207TIP3 H280521 5.938 9.047 11.144 0.4913 0.2600 0.8996 3208TIP3 OH280522 0.010 0.418 11.124 0.6010 -0.5378 0.0334 3208TIP3 H180523 0.023 0.471 11.046 -0.0954 -0.9517 -0.3778 3208TIP3 H280524 12.058 0.363 11.103 0.7923 -1.0939 0.7627 3209TIP3 OH280525 11.814 2.744 10.866 0.0385 0.6122 -0.6022 3209TIP3 H180526 11.875 2.671 10.856 -0.2617 0.2303 0.2259 3209TIP3 H280527 11.834 2.781 10.952 -0.3499 0.9950 -0.6699 3210TIP3 OH280528 9.535 11.583 14.345 0.7556 -0.4181 -0.3048 3210TIP3 H180529 9.477 11.652 14.378 2.8378 0.7972 1.0406 3210TIP3 H280530 9.477 11.525 14.295 -1.6582 0.5326 1.1935 3211TIP3 OH280531 0.216 10.695 0.199 -0.0847 -0.1229 0.3622 3211TIP3 H180532 0.124 10.673 0.212 -0.5891 0.4443 -1.7799 3211TIP3 H280533 0.244 10.733 0.282 -1.3288 -1.6788 1.5579 3212TIP3 OH280534 7.049 1.993 1.426 -0.7014 -0.6750 0.1881 3212TIP3 H180535 6.996 1.989 1.347 -0.9411 0.0561 0.3054 3212TIP3 H280536 7.118 1.928 1.412 0.0567 0.3691 -1.2083 3213TIP3 OH280537 2.454 3.888 13.902 -0.2736 0.3334 0.0670 3213TIP3 H180538 2.544 3.856 13.912 0.7247 2.8455 -0.1546 3213TIP3 H280539 2.461 3.959 13.839 -2.3533 0.9226 0.4342 3214TIP3 OH280540 6.109 2.773 1.651 -1.1173 -0.6496 0.6874 3214TIP3 H180541 6.058 2.814 1.581 1.0127 0.8299 -0.1009 3214TIP3 H280542 6.053 2.702 1.682 -3.2173 0.2405 -0.7557 3215TIP3 OH280543 8.289 1.138 2.319 -0.1534 -0.3165 -0.2227 3215TIP3 H180544 8.229 1.087 2.264 2.4147 -0.2000 -3.4483 3215TIP3 H280545 8.250 1.225 2.323 -1.8464 -1.0683 0.7180 3216TIP3 OH280546 11.834 11.598 1.275 0.2386 -0.7184 0.0951 3216TIP3 H180547 11.929 11.587 1.281 0.5031 1.3411 0.1310 3216TIP3 H280548 11.817 11.686 1.307 -1.6331 -0.7922 -0.5591 3217TIP3 OH280549 1.560 1.704 15.033 0.7018 -0.6552 -0.9369 3217TIP3 H180550 1.544 1.682 15.125 0.3341 -1.1865 -1.1245 3217TIP3 H280551 1.655 1.714 15.027 0.6377 0.6441 -0.2219 3218TIP3 OH280552 10.034 7.263 15.436 -0.3801 0.3653 0.3632 3218TIP3 H180553 10.012 7.338 0.031 2.4361 1.1575 0.5594 3218TIP3 H280554 9.998 7.287 15.350 -0.5678 1.4002 0.7141 3219TIP3 OH280555 5.096 11.442 10.594 0.1820 0.0192 -0.2464 3219TIP3 H180556 5.127 11.352 10.588 1.5492 0.2408 2.0951 3219TIP3 H280557 5.088 11.471 10.503 1.5532 -1.8468 -1.0283 3220TIP3 OH280558 0.826 3.568 3.962 0.2205 0.8919 0.7189 3220TIP3 H180559 0.833 3.642 4.023 1.8161 1.5824 -0.2449 3220TIP3 H280560 0.877 3.499 4.003 -1.1764 0.3333 1.5654 3221TIP3 OH280561 4.759 9.065 11.225 0.0778 -0.0245 0.1406 3221TIP3 H180562 4.801 9.008 11.160 0.4301 0.3475 0.0453 3221TIP3 H280563 4.830 9.093 11.283 -0.2830 -0.6160 0.8908 3222TIP3 OH280564 10.088 2.283 1.527 0.1108 1.0263 -0.1279 3222TIP3 H180565 10.146 2.359 1.525 0.2021 1.0456 1.6605 3222TIP3 H280566 10.007 2.314 1.567 -0.4469 0.5437 -0.8500 3223TIP3 OH280567 10.298 2.343 12.339 0.0599 0.5057 0.3536 3223TIP3 H180568 10.358 2.367 12.410 0.6692 -0.5191 0.2052 3223TIP3 H280569 10.272 2.253 12.359 -0.0326 0.3241 -0.5308 3224TIP3 OH280570 1.563 8.933 0.246 0.1928 -0.2974 -0.3988 3224TIP3 H180571 1.619 9.007 0.219 -2.4953 1.8118 -0.6253 3224TIP3 H280572 1.616 8.886 0.311 2.6305 0.8615 -1.3960 3225TIP3 OH280573 5.544 10.567 11.682 0.3475 0.3199 0.1982 3225TIP3 H180574 5.464 10.580 11.732 0.3232 0.8862 0.0180 3225TIP3 H280575 5.555 10.472 11.678 -1.2304 0.1600 -1.2263 3226TIP3 OH280576 1.098 4.271 1.025 0.4466 -0.1048 0.2440 3226TIP3 H180577 1.121 4.181 1.049 -3.2830 -1.6660 -1.3058 3226TIP3 H280578 1.079 4.314 1.108 2.4676 -0.5993 1.0272 3227TIP3 OH280579 4.259 5.996 0.949 -0.0964 0.3473 0.1099 3227TIP3 H180580 4.289 6.086 0.957 0.6250 0.2912 -1.6210 3227TIP3 H280581 4.300 5.964 0.869 0.0971 -1.6931 0.9669 3228TIP3 OH280582 10.948 9.498 11.449 -0.2804 0.6658 0.5199 3228TIP3 H180583 10.858 9.468 11.463 0.0496 -1.2032 -0.9435 3228TIP3 H280584 10.942 9.559 11.376 -0.1989 -1.0232 -0.9955 3229TIP3 OH280585 3.636 0.778 3.801 0.0596 -0.4308 0.1565 3229TIP3 H180586 3.660 0.822 3.883 -1.9267 -1.7718 1.5462 3229TIP3 H280587 3.550 0.742 3.818 0.2520 -2.0957 -2.0344 3230TIP3 OH280588 6.558 2.333 1.927 0.1739 1.0039 -0.2685 3230TIP3 H180589 6.637 2.331 1.982 -0.5578 1.6737 0.8517 3230TIP3 H280590 6.591 2.319 1.838 1.5047 0.8180 0.2211 3231TIP3 OH280591 8.522 10.415 15.286 0.7640 0.0563 -0.0947 3231TIP3 H180592 8.516 10.510 15.286 0.3214 0.0324 -0.5044 3231TIP3 H280593 8.527 10.391 15.379 0.0496 0.4298 0.0472 3232TIP3 OH280594 3.569 10.808 12.322 0.9503 0.1172 0.4664 3232TIP3 H180595 3.496 10.807 12.384 1.2898 -1.6606 0.9081 3232TIP3 H280596 3.582 10.900 12.301 -0.9461 0.5385 0.9343 3233TIP3 OH280597 10.621 5.574 14.526 0.3220 -0.1482 0.3025 3233TIP3 H180598 10.530 5.562 14.555 0.1890 -1.2710 -0.4952 3233TIP3 H280599 10.627 5.522 14.446 1.1898 1.3351 -0.6372 3234TIP3 OH280600 1.986 8.820 4.733 -0.3950 -0.2692 -0.1287 3234TIP3 H180601 2.071 8.778 4.719 -0.4746 -0.3894 -0.2529 3234TIP3 H280602 2.007 8.906 4.769 -0.1189 0.7070 -2.4770 3235TIP3 OH280603 4.586 11.868 1.676 0.1680 -0.2225 0.4941 3235TIP3 H180604 4.597 11.900 1.586 -0.9360 0.7405 0.6822 3235TIP3 H280605 4.530 11.933 1.718 1.6490 -0.0167 2.2460 3236TIP3 OH280606 11.893 0.189 14.349 -0.2939 0.5746 0.0470 3236TIP3 H180607 11.908 0.160 14.439 -0.0040 1.8560 0.4296 3236TIP3 H280608 11.844 0.117 14.309 0.7046 -0.5916 0.8375 3237TIP3 OH280609 0.242 11.763 11.451 0.0666 -0.0693 0.9046 3237TIP3 H180610 0.237 11.743 11.544 -0.8710 -0.3773 0.8001 3237TIP3 H280611 0.326 11.807 11.440 1.3393 -2.2038 1.4773 3238TIP3 OH280612 7.195 0.738 12.324 -0.5432 -0.4649 0.5068 3238TIP3 H180613 7.104 0.766 12.339 -0.8259 -0.4763 -1.0268 3238TIP3 H280614 7.225 0.709 12.410 -1.7084 0.3413 1.2270 3239TIP3 OH280615 1.874 11.868 2.967 -0.1223 -0.3682 0.3034 3239TIP3 H180616 1.903 11.944 2.917 -1.4295 -0.9906 -1.5244 3239TIP3 H280617 1.800 11.901 3.019 -0.0819 -0.1747 0.2391 3240TIP3 OH280618 9.133 7.635 12.510 0.1761 -0.7762 -0.3999 3240TIP3 H180619 9.114 7.668 12.598 2.7086 -3.3054 1.2564 3240TIP3 H280620 9.072 7.562 12.498 -1.0289 0.3329 -1.3689 3241TIP3 OH280621 1.589 7.934 4.323 0.0884 0.3728 0.5300 3241TIP3 H180622 1.580 7.884 4.241 0.5187 1.4571 -0.1950 3241TIP3 H280623 1.678 7.916 4.352 -0.5947 -1.3826 1.7135 3242TIP3 OH280624 0.293 9.742 11.563 0.1615 0.2112 -0.3748 3242TIP3 H180625 0.353 9.694 11.620 -0.0865 2.0289 1.5268 3242TIP3 H280626 0.342 9.821 11.538 -0.8604 0.9830 -0.0129 3243TIP3 OH280627 3.883 0.320 10.873 0.1524 0.1546 -1.1770 3243TIP3 H180628 3.827 0.278 10.808 0.5951 1.1719 -2.2627 3243TIP3 H280629 3.828 0.326 10.952 -0.3722 -1.1522 -1.4235 3244TIP3 OH280630 6.406 8.597 13.714 -0.3674 0.4738 0.1584 3244TIP3 H180631 6.459 8.666 13.755 -2.1647 2.1396 -0.1978 3244TIP3 H280632 6.457 8.517 13.729 1.7510 1.8212 0.6874 3245TIP3 OH280633 9.739 12.100 14.024 0.2460 0.0084 -0.1612 3245TIP3 H180634 9.712 0.066 14.003 -1.8882 -1.2622 -3.5707 3245TIP3 H280635 9.834 12.100 14.011 0.5115 2.0179 1.2340 3246TIP3 OH280636 10.719 11.841 11.916 0.2546 -0.2925 -0.6819 3246TIP3 H180637 10.672 11.836 11.833 -0.3233 -0.3709 -0.3572 3246TIP3 H280638 10.725 11.750 11.946 0.4423 -0.2618 -0.6264 3247TIP3 OH280639 11.978 5.567 9.890 -0.1848 -0.1501 0.1237 3247TIP3 H180640 11.986 5.560 9.795 -0.5646 -1.8665 0.1891 3247TIP3 H280641 11.929 5.648 9.904 -1.3687 -0.5940 -1.2208 3248TIP3 OH280642 11.671 8.990 2.653 0.4989 0.6097 0.3286 3248TIP3 H180643 11.699 9.031 2.571 2.4834 -2.9383 -0.9619 3248TIP3 H280644 11.733 9.023 2.718 -0.0154 2.1011 0.1169 3249TIP3 OH280645 5.023 1.370 12.626 -0.0211 0.4349 -0.5406 3249TIP3 H180646 5.041 1.378 12.720 -0.0301 -2.9324 -0.1341 3249TIP3 H280647 4.929 1.387 12.618 0.1986 1.9339 -0.1620 3250TIP3 OH280648 4.760 4.834 3.434 0.5811 0.5829 0.1635 3250TIP3 H180649 4.841 4.788 3.456 0.4564 0.4022 0.2481 3250TIP3 H280650 4.694 4.765 3.427 0.4977 0.6971 -0.2119 3251TIP3 OH280651 3.531 2.161 11.895 0.3286 -0.1676 -0.6524 3251TIP3 H180652 3.608 2.105 11.896 -0.2323 -1.0260 -2.1579 3251TIP3 H280653 3.541 2.214 11.816 -0.5983 -0.2592 -0.8408 3252TIP3 OH280654 0.401 8.954 14.639 0.0053 0.1424 -0.0099 3252TIP3 H180655 0.408 8.899 14.561 -0.2133 -1.4449 1.0329 3252TIP3 H280656 0.308 8.976 14.645 -0.1043 -0.3592 0.1942 3253TIP3 OH280657 3.862 11.038 0.968 -0.6556 0.1501 0.4129 3253TIP3 H180658 3.830 11.033 0.878 0.6753 -2.4434 -0.0122 3253TIP3 H280659 3.812 10.972 1.015 1.0006 -0.9798 0.6966 3254TIP3 OH280660 6.635 3.974 0.378 0.9869 0.2434 -0.7913 3254TIP3 H180661 6.585 3.991 0.299 1.4668 1.4618 -0.8479 3254TIP3 H280662 6.719 3.940 0.347 0.7537 -0.3755 -0.7539 3255TIP3 OH280663 8.686 3.259 12.378 -0.4897 -0.1839 0.0116 3255TIP3 H180664 8.706 3.235 12.469 -0.4582 0.7823 0.2690 3255TIP3 H280665 8.743 3.334 12.360 -1.2053 0.2496 -0.4862 3256TIP3 OH280666 6.821 4.061 4.231 0.0548 -0.4369 0.6285 3256TIP3 H180667 6.909 4.040 4.199 0.7455 0.8371 1.6195 3256TIP3 H280668 6.786 4.123 4.168 -0.0541 -0.7540 0.3704 3257TIP3 OH280669 1.851 10.196 0.262 -0.3091 0.7969 0.1907 3257TIP3 H180670 1.793 10.156 0.197 -0.8293 1.6718 0.0931 3257TIP3 H280671 1.939 10.177 0.230 -0.5223 2.5093 -1.6571 3258TIP3 OH280672 0.590 6.429 12.500 -0.0674 -0.6072 -0.0865 3258TIP3 H180673 0.681 6.450 12.521 -0.0425 -0.8171 0.0238 3258TIP3 H280674 0.545 6.513 12.504 0.4315 -0.2250 -1.8328 3259TIP3 OH280675 2.743 5.149 11.887 0.2062 -0.3828 0.1421 3259TIP3 H180676 2.813 5.090 11.914 0.3815 -0.4365 -0.4150 3259TIP3 H280677 2.665 5.116 11.931 0.7850 0.5518 1.9614 3260TIP3 OH280678 0.894 8.818 10.002 -0.1508 0.3578 -0.5043 3260TIP3 H180679 0.979 8.774 9.994 0.9279 2.5721 -2.7936 3260TIP3 H280680 0.832 8.757 9.962 0.9771 0.0634 -1.9191 3261TIP3 OH280681 10.955 10.891 0.473 1.1346 -0.1673 -0.1748 3261TIP3 H180682 10.940 10.817 0.414 -0.8746 -0.5814 0.7525 3261TIP3 H280683 11.050 10.901 0.476 1.3464 -0.2851 -3.2230 3262TIP3 OH280684 3.766 8.713 4.325 -0.1731 -0.1163 -0.1423 3262TIP3 H180685 3.742 8.651 4.394 0.6287 -0.1440 0.1240 3262TIP3 H280686 3.829 8.666 4.272 -2.2527 -0.8399 -2.1375 3263TIP3 OH280687 10.526 1.455 0.898 0.1809 0.3528 0.3602 3263TIP3 H180688 10.588 1.435 0.827 -2.2358 0.9409 -2.0879 3263TIP3 H280689 10.542 1.548 0.917 0.2303 0.4361 -0.0736 3264TIP3 OH280690 2.762 3.031 3.453 0.3778 0.1909 0.3525 3264TIP3 H180691 2.780 2.965 3.386 0.4581 -0.6762 1.2080 3264TIP3 H280692 2.667 3.028 3.465 0.3508 0.4216 0.2147 3265TIP3 OH280693 2.842 0.483 12.958 -0.0924 -0.3677 -0.6992 3265TIP3 H180694 2.773 0.515 13.017 0.9890 -0.0733 0.4382 3265TIP3 H280695 2.835 0.539 12.881 0.0708 0.8995 0.1838 3266TIP3 OH280696 8.687 7.731 11.962 0.9522 -0.0787 -0.1623 3266TIP3 H180697 8.709 7.719 12.054 0.2503 -0.1231 0.0074 3266TIP3 H280698 8.622 7.663 11.943 -0.2310 1.0058 -0.2005 3267TIP3 OH280699 4.219 1.545 10.930 -0.2828 -0.2776 -0.2110 3267TIP3 H180700 4.185 1.468 10.975 -1.8973 1.1129 1.0948 3267TIP3 H280701 4.247 1.604 11.000 -1.2977 1.2796 -1.0561 3268TIP3 OH280702 9.017 8.372 0.544 -0.2939 0.1954 -0.3317 3268TIP3 H180703 9.103 8.380 0.501 -0.2202 1.5910 0.0312 3268TIP3 H280704 9.031 8.408 0.632 -1.3738 0.8862 -0.4353 3269TIP3 OH280705 0.974 11.417 14.198 0.5381 0.3315 -0.1664 3269TIP3 H180706 1.057 11.416 14.150 -0.4898 -0.6708 -2.0485 3269TIP3 H280707 0.911 11.456 14.137 -0.2329 1.9656 1.5713 3270TIP3 OH280708 6.784 0.410 10.777 -0.0007 0.1268 -0.1168 3270TIP3 H180709 6.859 0.450 10.732 1.8421 -1.1003 1.7287 3270TIP3 H280710 6.810 0.320 10.793 -1.3798 -0.0247 1.6129 3271TIP3 OH280711 8.966 2.414 9.454 0.2033 0.3404 -0.4819 3271TIP3 H180712 9.033 2.356 9.419 -0.4063 0.2296 -1.5133 3271TIP3 H280713 8.906 2.428 9.381 -1.2782 -0.1276 0.6073 3272TIP3 OH280714 2.720 1.951 11.431 -0.1429 0.1133 0.0766 3272TIP3 H180715 2.716 1.994 11.517 0.5600 1.4087 -0.5047 3272TIP3 H280716 2.631 1.918 11.417 -1.4445 3.3414 -0.3441 3273TIP3 OH280717 1.511 10.517 5.461 -0.3583 0.1711 -0.0193 3273TIP3 H180718 1.605 10.521 5.445 -0.3834 1.3517 0.0702 3273TIP3 H280719 1.504 10.494 5.554 -0.1353 1.4086 0.3162 3274TIP3 OH280720 5.916 6.679 11.113 -0.1995 0.2719 0.3190 3274TIP3 H180721 5.964 6.611 11.065 -0.9749 0.2416 -0.4346 3274TIP3 H280722 5.878 6.734 11.044 -1.9384 -0.1804 0.8792 3275TIP3 OH280723 9.716 5.693 4.339 0.2398 0.2716 -0.3245 3275TIP3 H180724 9.768 5.768 4.311 1.0395 -0.3436 -0.5349 3275TIP3 H280725 9.756 5.618 4.294 -0.5368 -0.2812 -0.1206 3276TIP3 OH280726 8.355 0.959 3.289 0.1281 -0.6220 -0.3893 3276TIP3 H180727 8.271 0.957 3.242 -0.0824 1.5783 -0.1998 3276TIP3 H280728 8.393 1.044 3.268 1.0867 -0.4888 1.6126 3277TIP3 OH280729 4.167 11.825 9.417 -0.4633 0.1015 0.6965 3277TIP3 H180730 4.131 11.912 9.399 -1.3986 -0.5995 -1.1028 3277TIP3 H280731 4.240 11.817 9.356 0.3434 0.0264 1.6465 3278TIP3 OH280732 10.973 9.460 3.204 0.2654 0.2342 0.3937 3278TIP3 H180733 10.899 9.423 3.155 0.0671 0.9478 0.1306 3278TIP3 H280734 11.030 9.386 3.221 0.6171 0.0342 -1.4187 3279TIP3 OH280735 3.279 1.370 14.083 0.0139 -0.0500 -0.1950 3279TIP3 H180736 3.316 1.339 14.001 0.6747 0.2112 0.0000 3279TIP3 H280737 3.256 1.462 14.066 0.6860 0.1719 0.0844 3280TIP3 OH280738 0.341 3.362 1.565 -0.7859 -0.1304 0.0788 3280TIP3 H180739 0.322 3.401 1.480 1.8111 -1.0836 -1.0449 3280TIP3 H280740 0.396 3.426 1.610 -2.7919 0.7194 1.4541 3281TIP3 OH280741 2.845 1.375 11.955 -0.3397 -0.1145 -0.1600 3281TIP3 H180742 2.750 1.377 11.967 -0.2531 1.3768 0.4745 3281TIP3 H280743 2.874 1.462 11.982 1.0966 -0.1968 -1.3579 3282TIP3 OH280744 10.848 8.960 11.615 -0.0798 -0.5947 -0.9158 3282TIP3 H180745 10.907 9.004 11.676 0.8569 -0.0170 -2.1841 3282TIP3 H280746 10.801 8.896 11.668 0.4130 0.1572 0.4709 3283TIP3 OH280747 11.391 4.179 4.676 0.0260 0.5855 0.0626 3283TIP3 H180748 11.450 4.231 4.730 -0.6868 1.0580 0.4096 3283TIP3 H280749 11.332 4.136 4.738 -1.5605 2.0694 -0.3414 3284TIP3 OH280750 3.114 7.542 2.794 -0.5979 -0.7674 -0.0734 3284TIP3 H180751 3.181 7.585 2.847 -0.5388 -2.1654 1.0334 3284TIP3 H280752 3.032 7.581 2.822 -0.2984 0.9087 -1.3866 3285TIP3 OH280753 11.186 11.256 3.618 0.1717 0.0949 -0.0264 3285TIP3 H180754 11.094 11.278 3.607 0.2362 0.7746 0.7244 3285TIP3 H280755 11.187 11.161 3.635 -0.3192 -0.0374 -0.6807 3286TIP3 OH280756 9.177 9.078 13.299 -0.0631 -0.3236 -0.1402 3286TIP3 H180757 9.263 9.072 13.341 0.0788 -0.4332 -0.4393 3286TIP3 H280758 9.131 9.145 13.349 -0.6032 -1.7813 1.4208 3287TIP3 OH280759 1.014 1.788 2.799 -0.2196 -0.1035 -0.6364 3287TIP3 H180760 0.991 1.863 2.854 -0.6809 -0.3338 -0.5150 3287TIP3 H280761 1.010 1.713 2.858 -2.0344 -0.5471 -1.2697 3288TIP3 OH280762 0.363 4.090 6.531 0.2249 0.0344 -0.1220 3288TIP3 H180763 0.302 4.018 6.543 1.3919 -1.6248 -2.9091 3288TIP3 H280764 0.314 4.156 6.482 0.0064 -0.2804 -0.3290 3289TIP3 OH280765 2.708 9.916 15.380 -0.4940 -0.0440 -0.4321 3289TIP3 H180766 2.752 9.845 15.333 1.8025 -0.0747 1.5462 3289TIP3 H280767 2.769 9.989 15.376 -0.4866 0.1582 1.8234 3290TIP3 OH280768 4.895 12.073 0.541 0.3142 0.1939 -0.6545 3290TIP3 H180769 4.980 12.107 0.514 0.3515 -0.6926 -1.7235 3290TIP3 H280770 4.835 0.024 0.532 0.5880 0.2763 -1.9269 3291TIP3 OH280771 1.701 7.165 14.190 0.0289 0.1483 0.0445 3291TIP3 H180772 1.741 7.104 14.252 -0.6981 2.1711 2.7257 3291TIP3 H280773 1.720 7.252 14.227 -0.4132 1.4956 -2.6653 3292TIP3 OH280774 5.624 7.721 11.585 -0.0222 0.6886 -0.2695 3292TIP3 H180775 5.580 7.693 11.666 -0.3974 -1.7840 -1.2218 3292TIP3 H280776 5.717 7.719 11.607 0.0520 -2.1951 -0.3813 3293TIP3 OH280777 1.271 1.597 13.150 0.2685 0.5256 -0.3977 3293TIP3 H180778 1.213 1.669 13.124 0.5763 1.3554 1.1069 3293TIP3 H280779 1.215 1.536 13.197 0.5594 1.2996 1.0059 3294TIP3 OH280780 5.864 10.798 10.036 -0.5333 -0.7035 -1.2540 3294TIP3 H180781 5.927 10.867 10.013 -1.0206 -0.7688 -2.8931 3294TIP3 H280782 5.808 10.839 10.102 -0.4349 0.2757 -1.7571 3295TIP3 OH280783 11.352 6.422 11.357 -0.2482 0.0765 -0.0567 3295TIP3 H180784 11.417 6.485 11.387 0.1092 -1.0200 1.5748 3295TIP3 H280785 11.338 6.444 11.265 1.9126 0.7730 -0.2736 3296TIP3 OH280786 3.128 1.049 1.966 -0.2772 -0.6191 0.1998 3296TIP3 H180787 3.045 1.005 1.986 -0.8906 -0.7789 -2.3531 3296TIP3 H280788 3.110 1.100 1.888 1.8817 -0.1338 -0.0496 3297TIP3 OH280789 3.422 10.937 3.737 0.2666 0.3952 0.0980 3297TIP3 H180790 3.394 11.026 3.720 -0.6148 -0.0166 -0.7017 3297TIP3 H280791 3.515 10.936 3.712 -0.4781 0.3297 -3.0434 3298TIP3 OH280792 1.876 5.268 4.683 -0.3145 0.4694 -0.0861 3298TIP3 H180793 1.904 5.295 4.770 2.1594 1.8295 -1.1885 3298TIP3 H280794 1.840 5.347 4.643 -1.6654 -0.1988 -0.2757 3299TIP3 OH280795 10.456 3.014 1.385 -0.4944 0.1429 0.4137 3299TIP3 H180796 10.409 2.968 1.315 -0.8266 0.9746 0.0796 3299TIP3 H280797 10.529 3.057 1.341 -0.4210 0.2704 0.6591 3300TIP3 OH280798 11.978 10.745 5.040 -0.6461 -0.8319 0.3045 3300TIP3 H180799 11.886 10.721 5.031 -0.5636 -0.7306 -1.0780 3300TIP3 H280800 12.023 10.662 5.055 -0.4004 -1.7659 -4.1126 3301TIP3 OH280801 3.046 3.018 0.729 -0.1020 0.0143 -0.0025 3301TIP3 H180802 3.024 3.089 0.669 1.4950 0.9983 0.5098 3301TIP3 H280803 3.006 3.044 0.812 -0.0621 -0.0113 0.0250 3302TIP3 OH280804 11.269 11.195 11.078 0.2491 0.0605 -0.0851 3302TIP3 H180805 11.329 11.193 11.003 0.4103 -1.3427 0.0552 3302TIP3 H280806 11.326 11.208 11.154 -0.0275 2.8021 -0.2614 3303TIP3 OH280807 9.563 3.917 13.020 0.1889 0.3229 -0.3318 3303TIP3 H180808 9.654 3.899 13.040 0.4275 1.5312 -0.2129 3303TIP3 H280809 9.525 3.944 13.103 -0.0757 0.5569 -0.5263 3304TIP3 OH280810 10.658 11.166 13.157 -0.3709 0.3093 0.4263 3304TIP3 H180811 10.714 11.089 13.158 -0.9288 -0.1049 0.8185 3304TIP3 H280812 10.575 11.135 13.193 -1.8626 0.1487 -2.7934 3305TIP3 OH280813 0.218 0.514 1.729 0.2296 0.8285 0.1551 3305TIP3 H180814 0.124 0.521 1.712 -0.2660 -1.7733 1.3598 3305TIP3 H280815 0.257 0.499 1.643 -0.9053 -1.2692 -0.0679 3306TIP3 OH280816 8.356 1.966 12.339 -0.5846 0.2336 -0.0713 3306TIP3 H180817 8.397 1.903 12.280 -0.4133 0.0340 0.2609 3306TIP3 H280818 8.275 1.924 12.367 -0.3061 0.0157 0.4168 3307TIP3 OH280819 7.627 7.853 14.976 0.1092 0.2996 -0.6911 3307TIP3 H180820 7.556 7.830 15.035 1.7386 -0.6218 1.0287 3307TIP3 H280821 7.584 7.898 14.903 -2.1729 -0.0104 0.3679 3308TIP3 OH280822 8.484 6.852 13.341 0.1946 0.8868 0.6696 3308TIP3 H180823 8.466 6.944 13.360 1.0166 1.3948 -0.8473 3308TIP3 H280824 8.434 6.803 13.407 -1.5552 2.3672 0.5062 3309TIP3 OH280825 0.471 11.876 12.206 0.0862 -0.1159 0.0303 3309TIP3 H180826 0.529 11.882 12.282 0.9238 -1.4050 -0.4562 3309TIP3 H280827 0.384 11.895 12.240 0.8972 3.5553 0.4882 3310TIP3 OH280828 2.201 10.202 10.044 -0.0544 -0.3342 -0.1013 3310TIP3 H180829 2.261 10.198 9.970 0.1048 -2.0424 0.0836 3310TIP3 H280830 2.195 10.112 10.076 -0.8625 0.1992 1.3785 3311TIP3 OH280831 0.807 2.828 5.799 -0.1912 -0.7184 0.2782 3311TIP3 H180832 0.738 2.775 5.760 0.3196 -0.3254 -1.2377 3311TIP3 H280833 0.828 2.784 5.882 -1.0309 -1.8289 -0.0819 3312TIP3 OH280834 3.308 1.381 5.598 -0.1996 0.5799 -0.5452 3312TIP3 H180835 3.391 1.339 5.577 -0.5896 -0.8328 0.6005 3312TIP3 H280836 3.333 1.467 5.634 1.0545 -1.0233 2.8764 3313TIP3 OH280837 4.475 11.311 4.558 0.4866 0.0191 -0.1149 3313TIP3 H180838 4.505 11.252 4.627 1.0364 -0.8512 -1.0731 3313TIP3 H280839 4.429 11.254 4.497 -0.1844 0.8194 -0.3704 3314TIP3 OH280840 7.560 3.773 10.964 0.0222 0.0712 -0.1153 3314TIP3 H180841 7.586 3.865 10.967 -0.4922 0.2467 3.5365 3314TIP3 H280842 7.469 3.774 10.936 -0.5226 0.9225 1.5576 3315TIP3 OH280843 1.156 3.476 4.259 -0.4309 0.1172 0.2624 3315TIP3 H180844 1.093 3.448 4.192 -0.6951 1.8087 -0.2625 3315TIP3 H280845 1.105 3.535 4.315 0.3967 0.5959 0.5189 3316TIP3 OH280846 7.225 1.497 2.922 -0.3028 -0.2675 0.0541 3316TIP3 H180847 7.155 1.436 2.896 0.2244 -1.1974 0.7353 3316TIP3 H280848 7.203 1.520 3.012 0.1513 -0.4159 0.2067 3317TIP3 OH280849 5.337 11.630 13.727 -0.3721 -0.4012 -0.0041 3317TIP3 H180850 5.330 11.686 13.649 -0.3629 0.2613 0.4672 3317TIP3 H280851 5.293 11.679 13.796 0.7458 -0.3783 0.7277 3318TIP3 OH280852 9.210 6.129 0.216 0.2259 0.0222 -0.3557 3318TIP3 H180853 9.141 6.168 0.162 0.9467 -1.0467 -2.1155 3318TIP3 H280854 9.195 6.166 0.303 -2.7887 -0.4330 -0.5642 3319TIP3 OH280855 8.477 8.668 15.364 0.2091 0.0270 -0.2231 3319TIP3 H180856 8.418 8.735 15.329 -1.8591 -1.2668 0.5844 3319TIP3 H280857 8.543 8.655 15.295 0.5263 2.6581 -0.4923 3320TIP3 OH280858 6.346 11.013 0.964 -0.0604 -0.1173 -0.2220 3320TIP3 H180859 6.441 11.010 0.967 0.0492 1.7095 -0.5683 3320TIP3 H280860 6.323 11.090 1.016 -1.3559 -0.5633 -0.1003 3321TIP3 OH280861 9.950 8.739 12.569 -0.2177 0.2398 0.4264 3321TIP3 H180862 9.957 8.737 12.664 -0.2290 0.9826 0.4423 3321TIP3 H280863 10.037 8.764 12.538 -0.1767 -0.1241 0.2302 3322TIP3 OH280864 9.029 3.176 9.851 0.1141 0.2090 0.0903 3322TIP3 H180865 9.038 3.082 9.839 -0.8791 0.1308 -0.2055 3322TIP3 H280866 8.988 3.207 9.769 0.0618 0.8261 0.3407 3323TIP3 OH280867 3.660 2.848 3.228 -0.4713 0.1794 -0.4750 3323TIP3 H180868 3.688 2.770 3.180 0.7773 0.2044 0.1822 3323TIP3 H280869 3.639 2.912 3.160 0.7632 0.0358 -1.0149 3324TIP3 OH280870 5.456 11.005 3.671 0.1712 -0.2274 0.3088 3324TIP3 H180871 5.511 11.068 3.625 1.3102 -2.5540 -1.8106 3324TIP3 H280872 5.517 10.938 3.702 -1.2148 -1.6760 0.0482 3325TIP3 OH280873 11.690 2.785 4.182 -0.5472 0.2402 -0.7317 3325TIP3 H180874 11.669 2.711 4.239 -0.9086 -0.1143 -1.3087 3325TIP3 H280875 11.760 2.752 4.125 0.6883 0.9940 0.3140 3326TIP3 OH280876 1.129 8.649 12.451 0.9447 -0.3099 -0.0152 3326TIP3 H180877 1.051 8.599 12.427 2.0499 -1.6882 -0.9392 3326TIP3 H280878 1.184 8.645 12.372 1.5483 1.4404 0.2871 3327TIP3 OH280879 7.842 1.886 4.438 0.0952 -0.7176 0.0138 3327TIP3 H180880 7.811 1.947 4.371 -2.6906 -0.1275 1.6937 3327TIP3 H280881 7.764 1.839 4.467 1.1412 -0.9228 2.8410 3328TIP3 OH280882 1.675 3.358 4.097 0.3553 0.3575 -0.2952 3328TIP3 H180883 1.671 3.304 4.176 0.3840 0.1425 -0.4393 3328TIP3 H280884 1.768 3.360 4.075 0.3543 0.4708 -0.2875 3329TIP3 OH280885 7.424 4.430 12.040 0.0666 0.6914 -0.6086 3329TIP3 H180886 7.337 4.460 12.066 -0.1412 0.7961 -1.4038 3329TIP3 H280887 7.413 4.399 11.950 0.4045 -1.2315 -0.0389 3330TIP3 OH280888 4.753 8.671 14.952 -0.1580 -0.9322 -0.2261 3330TIP3 H180889 4.743 8.730 15.027 1.5372 -1.4144 0.4381 3330TIP3 H280890 4.777 8.730 14.880 -2.1014 -0.4289 -0.5241 3331TIP3 OH280891 5.803 2.359 1.927 0.4408 0.1544 0.4662 3331TIP3 H180892 5.724 2.369 1.875 -0.3988 -1.2383 1.4124 3331TIP3 H280893 5.795 2.426 1.996 0.7433 0.8752 -0.1817 3332TIP3 OH280894 10.109 0.979 2.414 0.3932 0.0066 0.3650 3332TIP3 H180895 10.020 1.011 2.405 1.0316 1.3677 -2.4854 3332TIP3 H280896 10.119 0.918 2.340 1.6009 -0.6962 1.0828 3333TIP3 OH280897 10.138 1.786 5.074 0.0940 -0.3413 0.3737 3333TIP3 H180898 10.157 1.790 4.980 0.3335 1.9841 0.4513 3333TIP3 H280899 10.055 1.831 5.084 0.8368 0.8780 1.4102 3334TIP3 OH280900 10.901 6.102 13.161 0.3727 0.3438 0.0103 3334TIP3 H180901 10.880 6.100 13.068 0.9489 1.0605 -0.1505 3334TIP3 H280902 10.986 6.058 13.168 -0.2745 -0.8953 0.3941 3335TIP3 OH280903 11.825 0.758 14.033 0.3262 0.3566 0.1451 3335TIP3 H180904 11.734 0.768 14.060 0.3587 -0.4730 0.6004 3335TIP3 H280905 11.869 0.726 14.112 1.0375 0.8606 -0.0359 3336TIP3 OH280906 1.852 10.106 2.847 0.4976 0.0033 -0.1475 3336TIP3 H180907 1.902 10.056 2.782 0.0217 -0.3918 -0.2135 3336TIP3 H280908 1.788 10.044 2.881 -1.4489 1.0838 -1.6534 3337TIP3 OH280909 10.772 3.918 0.395 -0.0966 0.0383 0.4491 3337TIP3 H180910 10.837 3.888 0.459 -0.2080 -0.4556 0.3342 3337TIP3 H280911 10.807 4.000 0.362 -0.2396 0.5219 1.4584 3338TIP3 OH280912 11.800 11.951 5.984 0.2633 -0.0656 -0.3200 3338TIP3 H180913 11.719 11.978 6.027 0.4069 2.7688 -1.5636 3338TIP3 H280914 11.867 12.008 6.021 0.8499 0.6551 -2.3491 3339TIP3 OH280915 1.505 11.051 13.066 -0.2449 -0.3345 0.1031 3339TIP3 H180916 1.549 11.135 13.052 -0.3738 -0.2714 0.0672 3339TIP3 H280917 1.418 11.076 13.098 -0.1082 -0.4675 0.5928 3340TIP3 OH280918 11.107 3.519 10.502 0.1143 0.0584 0.2612 3340TIP3 H180919 11.022 3.564 10.499 0.6284 1.0033 -0.7833 3340TIP3 H280920 11.084 3.427 10.512 -1.1040 0.1675 -1.0414 3341TIP3 OH280921 0.145 9.717 4.255 -0.1078 0.4464 -0.5878 3341TIP3 H180922 0.212 9.714 4.322 -1.3880 1.4495 0.8017 3341TIP3 H280923 0.087 9.643 4.275 -1.3598 1.6609 0.4069 3342TIP3 OH280924 2.657 0.825 6.016 0.1704 -0.3224 -0.0719 3342TIP3 H180925 2.664 0.910 5.972 2.0797 -0.7607 -0.6909 3342TIP3 H280926 2.688 0.840 6.105 1.1442 -0.4876 -0.3729 3343TIP3 OH280927 10.378 5.308 14.690 -0.2516 0.0936 -0.2610 3343TIP3 H180928 10.354 5.307 14.783 -0.0247 -1.6184 -0.1853 3343TIP3 H280929 10.449 5.244 14.683 -0.3245 0.1310 -1.6328 3344TIP3 OH280930 5.632 5.964 0.563 0.5200 -0.3646 0.5134 3344TIP3 H180931 5.638 6.054 0.532 1.3824 -0.4312 0.4413 3344TIP3 H280932 5.598 5.972 0.652 1.8276 0.1528 0.9930 3345TIP3 OH280933 3.328 8.163 4.245 -0.3602 0.2608 0.6893 3345TIP3 H180934 3.325 8.204 4.159 1.4548 -0.2981 0.3156 3345TIP3 H280935 3.382 8.221 4.298 0.0651 -0.3259 0.9146 3346TIP3 OH280936 10.220 7.547 2.183 -0.0787 -0.3206 -0.3204 3346TIP3 H180937 10.206 7.491 2.260 -0.5166 -1.1057 -0.9583 3346TIP3 H280938 10.315 7.557 2.178 -0.0354 -0.4001 0.2239 3347TIP3 OH280939 6.073 10.299 12.846 0.4856 -0.3239 1.0038 3347TIP3 H180940 6.159 10.316 12.883 1.1591 0.3843 -0.8010 3347TIP3 H280941 6.015 10.361 12.890 1.3112 0.6977 0.6895 3348TIP3 OH280942 4.081 6.254 13.113 0.1126 0.0211 0.0752 3348TIP3 H180943 3.999 6.233 13.068 -0.7080 0.7419 1.1882 3348TIP3 H280944 4.088 6.349 13.107 1.5192 -0.1198 -1.0646 3349TIP3 OH280945 8.483 3.106 11.635 0.3825 -0.3215 -0.4033 3349TIP3 H180946 8.547 3.069 11.695 1.5769 -0.5512 -1.7761 3349TIP3 H280947 8.524 3.101 11.549 -0.1368 2.5150 -0.9238 3350TIP3 OH280948 9.763 2.154 3.933 -0.3026 0.4083 -0.7523 3350TIP3 H180949 9.758 2.242 3.896 -0.8371 0.5808 -0.2833 3350TIP3 H280950 9.700 2.154 4.005 1.4433 0.4162 0.8602 3351TIP3 OH280951 9.080 11.573 5.098 0.2019 0.4609 -0.1901 3351TIP3 H180952 9.090 11.654 5.148 0.5125 0.6824 -0.6181 3351TIP3 H280953 8.999 11.534 5.133 1.0087 0.0314 1.3078 3352TIP3 OH280954 6.315 1.209 9.352 -0.1587 0.1362 0.2454 3352TIP3 H180955 6.399 1.211 9.306 0.2786 0.8218 1.0571 3352TIP3 H280956 6.281 1.298 9.344 -0.2658 0.1572 0.9070 3353TIP3 OH280957 11.852 1.563 14.848 -0.2560 0.7718 0.4481 3353TIP3 H180958 11.908 1.623 14.797 -0.8925 0.5173 -0.5855 3353TIP3 H280959 11.902 1.481 14.851 -0.7457 0.3836 -0.9162 3354TIP3 OH280960 0.736 5.176 6.104 0.4020 0.2258 -0.0429 3354TIP3 H180961 0.784 5.136 6.176 2.2430 1.3604 -0.5693 3354TIP3 H280962 0.646 5.184 6.136 0.6624 -1.3949 1.2188 3355TIP3 OH280963 8.716 5.844 3.366 0.1103 0.4445 -0.3390 3355TIP3 H180964 8.725 5.798 3.449 2.3979 1.9628 0.3501 3355TIP3 H280965 8.638 5.898 3.377 -0.8521 -0.9669 -0.0292 3356TIP3 OH280966 7.510 8.151 15.141 -0.1187 0.4395 0.0450 3356TIP3 H180967 7.482 8.062 15.162 1.6488 -0.0184 0.6372 3356TIP3 H280968 7.508 8.155 15.046 1.4760 -0.8708 -0.0966 3357TIP3 OH280969 3.269 4.965 1.034 0.1642 0.5319 -0.0928 3357TIP3 H180970 3.248 5.040 1.089 -0.1381 -1.8913 3.3695 3357TIP3 H280971 3.364 4.970 1.022 0.4428 0.3982 1.8456 3358TIP3 OH280972 1.101 10.541 2.362 -0.0443 0.3195 -0.0458 3358TIP3 H180973 1.119 10.491 2.442 -1.6575 -0.3806 -0.0939 3358TIP3 H280974 1.183 10.536 2.312 0.1584 -1.4268 0.4020 3359TIP3 OH280975 8.417 3.497 1.821 1.1798 0.3365 -0.0244 3359TIP3 H180976 8.385 3.587 1.827 -1.4818 -0.6176 1.6806 3359TIP3 H280977 8.486 3.501 1.754 0.4498 3.4107 -0.7528 3360TIP3 OH280978 12.050 6.124 3.183 0.3671 -0.4619 -0.1827 3360TIP3 H180979 11.987 6.108 3.113 -0.9735 2.8195 0.0989 3360TIP3 H280980 12.059 6.219 3.186 2.1525 -0.5933 2.6216 3361TIP3 OH280981 10.481 7.508 2.518 0.6188 0.1279 -0.2894 3361TIP3 H180982 10.390 7.536 2.509 0.8546 0.7648 -0.7856 3361TIP3 H280983 10.479 7.415 2.496 -0.0319 -0.0539 0.4821 3362TIP3 OH280984 8.307 10.305 10.157 0.1410 -0.2191 0.2673 3362TIP3 H180985 8.390 10.266 10.184 0.8401 0.9237 -0.1547 3362TIP3 H280986 8.254 10.308 10.236 1.0755 0.4397 0.8840 3363TIP3 OH280987 0.686 8.977 3.495 -0.7300 -0.5869 0.2600 3363TIP3 H180988 0.765 9.017 3.458 -0.5954 -1.1887 -0.1248 3363TIP3 H280989 0.700 8.979 3.589 -0.1003 -0.9817 0.1833 3364TIP3 OH280990 11.103 1.811 9.894 -0.3750 -0.1729 0.1985 3364TIP3 H180991 11.178 1.868 9.873 -0.0380 -0.6467 0.1098 3364TIP3 H280992 11.122 1.729 9.849 -0.4649 -0.6338 0.9948 3365TIP3 OH280993 2.960 4.906 15.263 -0.2992 0.0916 -0.0071 3365TIP3 H180994 3.012 4.963 15.319 2.2490 -1.5706 -0.4766 3365TIP3 H280995 2.887 4.878 15.318 0.1071 1.3557 1.2376 3366TIP3 OH280996 5.400 0.418 4.297 0.2244 -0.2137 0.2725 3366TIP3 H180997 5.460 0.345 4.278 1.5504 0.2980 2.2272 3366TIP3 H280998 5.325 0.377 4.339 0.8837 -0.4976 1.1966 3367TIP3 OH280999 3.307 3.542 1.630 0.2610 0.2282 0.2328 3367TIP3 H181000 3.325 3.622 1.579 5.4106 -0.2629 0.7660 3367TIP3 H281001 3.285 3.476 1.564 0.2265 1.0741 -0.6209 3368TIP3 OH281002 4.965 3.364 10.508 -0.2537 -0.1900 -0.4278 3368TIP3 H181003 4.896 3.339 10.569 -1.5572 0.6694 -1.4966 3368TIP3 H281004 5.042 3.314 10.537 -1.1443 -0.7180 1.1516 3369TIP3 OH281005 11.154 11.541 1.416 -0.4358 0.8715 0.6016 3369TIP3 H181006 11.167 11.549 1.322 -2.6164 1.3232 0.2745 3369TIP3 H281007 11.151 11.447 1.432 0.3924 0.7873 0.3124 3370TIP3 OH281008 3.215 4.378 15.000 0.0992 -0.4969 0.3796 3370TIP3 H181009 3.238 4.457 14.950 -3.6716 -1.0668 -2.7181 3370TIP3 H281010 3.208 4.409 15.090 1.1287 2.1165 -0.3192 3371TIP3 OH281011 3.105 3.177 2.815 0.1443 -0.0266 -0.4065 3371TIP3 H181012 3.042 3.107 2.798 -1.0649 0.5761 1.3490 3371TIP3 H281013 3.177 3.133 2.861 -0.5838 -0.1821 0.6355 3372TIP3 OH281014 0.789 11.070 1.647 0.2699 0.6976 0.3289 3372TIP3 H181015 0.883 11.054 1.648 0.3097 0.6350 -1.5113 3372TIP3 H281016 0.761 11.046 1.559 -1.5813 0.1744 1.0043 3373TIP3 OH281017 7.868 10.100 0.238 -0.0983 -0.3413 0.7121 3373TIP3 H181018 7.882 10.156 0.314 -0.8111 2.3447 -1.0111 3373TIP3 H281019 7.798 10.143 0.188 -0.1734 -2.3854 -1.0952 3374TIP3 OH281020 9.284 3.450 14.152 -0.0650 -0.0825 0.2357 3374TIP3 H181021 9.225 3.390 14.199 0.2738 -0.4023 0.2525 3374TIP3 H281022 9.361 3.457 14.209 0.1591 -0.1264 -0.0643 3375TIP3 OH281023 8.809 8.225 5.895 -0.1868 -0.2800 -1.3222 3375TIP3 H181024 8.796 8.293 5.829 -1.8543 0.1994 -0.5631 3375TIP3 H281025 8.866 8.266 5.960 0.0111 -0.1324 -1.5885 3376TIP3 OH281026 11.973 11.589 5.075 0.7232 -0.4269 0.0226 3376TIP3 H181027 11.970 11.617 4.983 0.5584 -0.9280 -0.1276 3376TIP3 H281028 12.046 11.527 5.078 -0.8720 -2.3975 -0.3421 3377TIP3 OH281029 11.744 0.922 0.195 -0.3332 0.1909 -0.1757 3377TIP3 H181030 11.659 0.881 0.208 0.0810 -1.4272 -2.0593 3377TIP3 H281031 11.735 0.973 0.115 0.2579 0.6883 0.0565 3378TIP3 OH281032 3.625 8.673 14.897 0.2001 0.0871 -0.3860 3378TIP3 H181033 3.590 8.642 14.813 1.6021 0.5169 -1.1587 3378TIP3 H281034 3.674 8.598 14.931 1.0539 0.4574 -0.7851 3379TIP3 OH281035 7.624 10.159 15.170 0.2784 0.0932 -0.1704 3379TIP3 H181036 7.687 10.166 15.098 0.0087 -1.5580 -0.6096 3379TIP3 H281037 7.596 10.249 15.186 0.6003 0.5370 -1.9016 3380TIP3 OH281038 3.171 10.161 2.955 0.1187 0.0210 0.5288 3380TIP3 H181039 3.228 10.223 2.998 -0.0290 0.0430 0.6956 3380TIP3 H281040 3.217 10.077 2.961 0.5746 0.2148 -0.1896 3381TIP3 OH281041 7.199 2.719 11.981 0.8152 -0.3348 0.5084 3381TIP3 H181042 7.135 2.718 11.910 0.6861 -0.9299 0.6275 3381TIP3 H281043 7.154 2.678 12.055 1.3201 -0.7344 0.5981 3382TIP3 OH281044 0.911 5.563 5.894 -0.6252 0.7450 0.3109 3382TIP3 H181045 0.888 5.478 5.858 -0.0321 0.6565 0.1259 3382TIP3 H281046 0.856 5.625 5.845 -0.7360 0.5123 0.1380 3383TIP3 OH281047 0.133 5.938 11.621 0.0700 0.2163 -0.4440 3383TIP3 H181048 0.225 5.962 11.633 -0.1837 0.9093 0.2211 3383TIP3 H281049 0.104 5.911 11.709 -0.3558 -0.0208 -0.6546 3384TIP3 OH281050 2.495 7.966 4.447 0.1719 0.0679 0.2876 3384TIP3 H181051 2.569 8.026 4.438 -0.6042 0.8794 -0.9953 3384TIP3 H281052 2.497 7.914 4.366 -0.9723 0.4866 -0.0262 3385TIP3 OH281053 7.956 9.522 0.303 0.1523 -0.7299 0.5547 3385TIP3 H181054 7.939 9.615 0.320 -1.2510 -1.0642 1.1098 3385TIP3 H281055 8.001 9.521 0.219 -0.3869 0.4178 0.2276 3386TIP3 OH281056 5.941 4.701 11.285 0.3168 -0.8461 0.1131 3386TIP3 H181057 5.950 4.607 11.303 -1.3268 -1.0332 0.1652 3386TIP3 H281058 6.004 4.743 11.344 0.6872 -1.8862 0.4817 3387TIP3 OH281059 5.004 0.451 10.472 -0.2788 -0.1016 -0.4108 3387TIP3 H181060 4.999 0.480 10.381 1.4696 1.5408 -0.0534 3387TIP3 H281061 4.929 0.394 10.483 -0.4878 -0.4203 -2.9065 3388TIP3 OH281062 2.199 9.786 3.031 0.3684 -0.0238 -0.4140 3388TIP3 H181063 2.106 9.772 3.015 0.5897 1.0940 -3.0340 3388TIP3 H281064 2.208 9.881 3.041 0.9624 -0.2806 2.2004 3389TIP3 OH281065 8.557 9.614 4.240 -0.0359 0.6965 -0.0171 3389TIP3 H181066 8.498 9.559 4.291 1.0065 2.7910 3.7808 3389TIP3 H281067 8.505 9.691 4.219 0.1986 0.7916 -0.2496 3390TIP3 OH281068 4.824 3.018 14.203 0.1076 0.7260 -0.4444 3390TIP3 H181069 4.871 3.070 14.268 1.9384 -1.1858 -0.1240 3390TIP3 H281070 4.750 3.072 14.178 1.1114 2.8454 0.8925 3391TIP3 OH281071 5.723 4.873 1.639 0.6035 -0.0397 -0.4401 3391TIP3 H181072 5.813 4.891 1.667 1.3364 -3.7073 0.1900 3391TIP3 H281073 5.673 4.871 1.721 0.1293 1.0747 -0.6951 3392TIP3 OH281074 2.038 0.104 5.610 -0.1997 -0.1443 -0.2877 3392TIP3 H181075 2.121 0.106 5.563 0.0652 0.5319 0.1925 3392TIP3 H281076 1.990 0.030 5.573 1.0068 -1.1440 0.1017 3393TIP3 OH281077 10.927 1.639 4.656 0.2543 -0.3015 0.1280 3393TIP3 H181078 10.975 1.673 4.580 -0.5380 -0.6116 -0.5248 3393TIP3 H281079 10.954 1.547 4.662 2.1173 0.2937 1.6710 3394TIP3 OH281080 2.168 9.089 13.029 0.1938 -0.5099 -0.5031 3394TIP3 H181081 2.153 9.176 12.993 -0.6505 -0.4431 -0.0195 3394TIP3 H281082 2.264 9.082 13.036 0.3840 -0.4796 -2.5600 3395TIP3 OH281083 1.129 5.027 3.956 -0.3348 -0.1517 0.1206 3395TIP3 H181084 1.144 4.951 4.012 -0.4806 -0.3149 -0.0538 3395TIP3 H281085 1.198 5.022 3.890 -0.2151 -0.0100 0.2363 3396TIP3 OH281086 6.853 10.910 2.206 0.6281 0.1964 0.2149 3396TIP3 H181087 6.934 10.955 2.184 -1.0822 2.4440 -2.0558 3396TIP3 H281088 6.812 10.893 2.121 -0.8023 -1.8916 1.2419 3397TIP3 OH281089 6.783 9.747 12.962 -0.6588 0.4605 0.2365 3397TIP3 H181090 6.807 9.668 13.011 0.2294 -0.5893 -1.7434 3397TIP3 H281091 6.852 9.756 12.897 -1.0042 2.6440 0.1177 3398TIP3 OH281092 9.269 1.245 5.260 -0.1623 -0.2612 0.0834 3398TIP3 H181093 9.362 1.219 5.257 0.2015 1.0929 -1.2319 3398TIP3 H281094 9.255 1.271 5.351 0.8130 -0.2660 0.2528 3399TIP3 OH281095 4.027 1.187 15.230 -0.0998 -0.1292 -0.5206 3399TIP3 H181096 4.122 1.175 15.232 0.2650 2.1800 2.2994 3399TIP3 H281097 3.994 1.117 15.287 -0.0337 -0.3778 -0.7811 3400TIP3 OH281098 2.088 2.983 11.224 -0.3624 -0.4532 0.2533 3400TIP3 H181099 2.131 2.988 11.139 1.2287 -0.7015 1.0103 3400TIP3 H281100 2.086 2.889 11.245 2.3002 -0.2392 1.9153 3401TIP3 OH281101 6.166 3.588 1.550 0.2544 -0.0245 -0.2206 3401TIP3 H181102 6.242 3.605 1.607 -1.1688 1.2656 1.3724 3401TIP3 H281103 6.147 3.672 1.510 -2.7693 0.8390 2.5896 3402TIP3 OH281104 5.924 5.916 0.305 -0.1379 -0.3431 0.4517 3402TIP3 H181105 5.951 5.824 0.297 0.7961 -0.0702 0.3843 3402TIP3 H281106 5.921 5.931 0.400 0.0392 -0.3508 0.4593 3403TIP3 OH281107 11.656 10.084 1.524 0.1097 0.4628 -0.1280 3403TIP3 H181108 11.586 10.104 1.461 -0.2835 2.4444 0.8808 3403TIP3 H281109 11.609 10.048 1.600 0.4789 -0.8328 -0.4875 3404TIP3 OH281110 0.029 9.204 5.662 0.2256 0.5731 -0.2500 3404TIP3 H181111 0.024 9.211 5.566 0.3634 -0.8348 -0.3869 3404TIP3 H281112 0.116 9.168 5.678 -0.4063 -0.7915 0.2733 3405TIP3 OH281113 11.580 10.589 3.798 -0.3342 0.0589 0.6742 3405TIP3 H181114 11.490 10.603 3.829 -0.8439 -0.1466 -0.6431 3405TIP3 H281115 11.589 10.648 3.723 1.0207 0.8840 1.4379 3406TIP3 OH281116 1.050 8.713 1.938 0.5511 0.5690 -0.2238 3406TIP3 H181117 1.016 8.668 1.861 1.3517 -0.3147 -0.0783 3406TIP3 H281118 0.979 8.771 1.965 0.0799 0.5293 -1.3334 3407TIP3 OH281119 11.152 7.178 15.374 0.0230 -0.4064 -0.2602 3407TIP3 H181120 11.203 7.112 15.422 0.4811 -0.1607 -0.3983 3407TIP3 H281121 11.125 7.134 15.293 -1.1774 -0.9858 0.4264 3408TIP3 OH281122 1.744 4.657 5.423 0.3116 0.2823 -0.2809 3408TIP3 H181123 1.738 4.647 5.518 -2.9463 -1.3209 -0.4903 3408TIP3 H281124 1.722 4.749 5.407 -1.6332 0.0152 0.5037 3409TIP3 OH281125 0.383 10.208 13.083 0.2538 0.4182 0.3178 3409TIP3 H181126 0.403 10.223 12.991 2.1407 0.3245 0.6608 3409TIP3 H281127 0.314 10.142 13.083 1.4159 -0.8470 -1.0263 3410TIP3 OH281128 12.001 8.965 0.448 0.0106 -0.4392 0.1806 3410TIP3 H181129 11.987 8.980 0.542 0.7613 -1.0283 0.3898 3410TIP3 H281130 12.011 8.871 0.440 -1.1829 -0.5162 -0.6656 3411TIP3 OH281131 5.806 4.805 2.879 -0.8398 0.4261 -0.3566 3411TIP3 H181132 5.787 4.834 2.968 0.3991 2.8359 -0.7749 3411TIP3 H281133 5.889 4.847 2.858 -0.1781 -1.5827 -2.0253 3412TIP3 OH281134 9.424 6.739 4.549 -0.2396 0.0738 -0.1578 3412TIP3 H181135 9.391 6.707 4.465 2.4663 0.9657 -1.6846 3412TIP3 H281136 9.517 6.717 4.548 -0.3164 -0.9801 3.2080 3413TIP3 OH281137 1.734 6.624 3.857 0.4658 0.2615 0.1393 3413TIP3 H181138 1.757 6.713 3.886 0.8012 0.0844 0.4243 3413TIP3 H281139 1.702 6.636 3.768 0.5282 0.6676 0.1662 3414TIP3 OH281140 3.750 1.737 11.600 -0.0979 0.7800 0.6810 3414TIP3 H181141 3.823 1.701 11.649 1.0889 1.3175 -0.6154 3414TIP3 H281142 3.728 1.818 11.645 2.2189 2.2530 -0.6500 3415TIP3 OH281143 11.570 4.770 4.375 0.2949 0.0376 0.3669 3415TIP3 H181144 11.641 4.821 4.337 0.0811 0.1706 0.1370 3415TIP3 H281145 11.609 4.685 4.398 0.5652 0.1757 0.4128 3416TIP3 OH281146 2.554 3.008 4.951 0.6543 0.1800 -0.4859 3416TIP3 H181147 2.543 3.002 5.046 1.6858 -1.3406 -0.4235 3416TIP3 H281148 2.547 2.918 4.920 1.0952 0.5601 -1.7629 3417TIP3 OH281149 0.031 9.854 10.731 -0.5358 -0.2742 0.7084 3417TIP3 H181150 0.082 9.863 10.650 0.3455 -0.0733 1.2653 3417TIP3 H281151 12.071 9.895 10.712 0.1016 0.8800 0.2742 3418TIP3 OH281152 5.650 2.435 2.387 0.2083 -0.7682 -1.0616 3418TIP3 H181153 5.620 2.444 2.478 2.0273 -0.9177 -0.3898 3418TIP3 H281154 5.596 2.366 2.350 -1.4135 0.1495 -0.5082 3419TIP3 OH281155 9.958 2.237 12.601 -0.1721 -0.3019 -0.1775 3419TIP3 H181156 9.977 2.176 12.673 -1.2583 0.7623 1.0889 3419TIP3 H281157 10.016 2.311 12.616 -0.3474 -0.1077 -0.4402 3420TIP3 OH281158 2.137 8.267 15.188 0.2227 -0.1733 0.0367 3420TIP3 H181159 2.204 8.252 15.254 -1.0319 1.6489 1.8078 3420TIP3 H281160 2.096 8.349 15.212 -2.2296 -0.8737 -1.3539 3421TIP3 OH281161 7.357 1.507 3.574 0.2186 -0.2937 0.7452 3421TIP3 H181162 7.349 1.443 3.644 -0.7927 -0.2247 0.7161 3421TIP3 H281163 7.348 1.592 3.618 1.7543 -0.1388 0.8119 3422TIP3 OH281164 6.435 2.796 13.055 -0.4884 0.1388 0.6785 3422TIP3 H181165 6.441 2.762 13.144 -3.3484 0.3234 1.0226 3422TIP3 H281166 6.419 2.718 13.001 -1.5855 0.3217 0.7280 3423TIP3 OH281167 9.645 11.490 3.001 -0.1267 -0.1989 0.2302 3423TIP3 H181168 9.662 11.484 2.907 -0.0772 0.3663 0.2012 3423TIP3 H281169 9.618 11.401 3.026 4.0964 -1.5965 0.5633 3424TIP3 OH281170 6.451 7.836 2.758 0.3308 1.2029 -0.0436 3424TIP3 H181171 6.534 7.867 2.720 -0.2500 2.1067 -0.6306 3424TIP3 H281172 6.417 7.911 2.806 -0.3565 0.9904 -0.1809 3425TIP3 OH281173 10.411 7.246 11.472 -0.0576 0.0893 -0.4198 3425TIP3 H181174 10.401 7.199 11.390 -2.2167 1.2800 -0.9035 3425TIP3 H281175 10.323 7.275 11.495 0.5314 0.1630 2.1202 3426TIP3 OH281176 2.042 2.484 14.158 0.1288 0.3253 1.1515 3426TIP3 H181177 2.051 2.416 14.225 0.1201 0.2215 1.0479 3426TIP3 H281178 2.101 2.554 14.187 0.4784 0.0882 1.0300 3427TIP3 OH281179 11.040 7.522 10.352 0.0263 -0.6224 -0.4096 3427TIP3 H181180 11.067 7.479 10.433 1.6967 0.4173 -0.3748 3427TIP3 H281181 10.966 7.577 10.379 0.7750 -0.0295 0.4977 3428TIP3 OH281182 3.457 6.037 14.787 0.2314 0.1533 0.0990 3428TIP3 H181183 3.548 6.014 14.806 0.0015 -0.5207 0.4344 3428TIP3 H281184 3.424 6.072 14.870 -0.1629 -0.7826 0.3548 3429TIP3 OH281185 7.608 1.354 2.580 -0.5523 0.0695 -0.3469 3429TIP3 H181186 7.660 1.423 2.540 -0.8203 0.3044 -0.2934 3429TIP3 H281187 7.526 1.353 2.529 -0.2469 -0.7336 -0.8558 3430TIP3 OH281188 1.907 6.198 14.961 0.2091 0.5455 -0.3201 3430TIP3 H181189 2.001 6.210 14.948 0.2750 0.1907 -0.1833 3430TIP3 H281190 1.872 6.287 14.962 0.3397 0.6464 -1.8079 3431TIP3 OH281191 7.940 2.271 0.829 0.2901 -0.4506 0.3283 3431TIP3 H181192 8.008 2.325 0.788 -0.0313 1.0003 1.6106 3431TIP3 H281193 7.908 2.215 0.758 4.0943 -2.6432 0.0398 3432TIP3 OH281194 4.677 3.428 9.759 0.3643 -0.6202 0.1981 3432TIP3 H181195 4.733 3.357 9.729 1.2750 0.2810 -0.3214 3432TIP3 H281196 4.728 3.471 9.828 -0.6006 -1.0625 1.2190 3433TIP3 OH281197 3.532 1.279 4.607 0.4159 0.7880 -0.4418 3433TIP3 H181198 3.541 1.195 4.562 -0.5193 0.6927 -0.4628 3433TIP3 H281199 3.582 1.267 4.689 0.5001 0.3060 -0.5608 3434TIP3 OH281200 9.961 4.081 3.020 0.2456 0.3556 0.2982 3434TIP3 H181201 9.886 4.067 2.962 -1.3728 0.4167 2.2876 3434TIP3 H281202 10.006 3.996 3.021 -0.3467 0.0215 -0.1735 3435TIP3 OH281203 11.302 6.777 4.663 0.6122 -0.0248 0.1652 3435TIP3 H181204 11.360 6.712 4.702 0.4370 -1.7052 -2.1497 3435TIP3 H281205 11.317 6.769 4.568 0.9201 3.6861 -0.2314 3436TIP3 OH281206 0.903 1.526 3.134 0.4789 -0.3202 -0.2278 3436TIP3 H181207 0.895 1.467 3.059 -0.4701 -0.7367 0.1755 3436TIP3 H281208 0.812 1.544 3.159 0.7517 -1.3888 1.7444 3437TIP3 OH281209 6.789 10.137 14.051 -0.2331 0.3098 0.0184 3437TIP3 H181210 6.846 10.186 14.110 1.4859 0.0723 -1.3528 3437TIP3 H281211 6.797 10.182 13.967 0.4402 -1.5531 -0.9830 3438TIP3 OH281212 4.347 11.505 15.318 -0.0298 0.0526 0.2430 3438TIP3 H181213 4.380 11.462 15.397 -0.5396 -0.2792 0.2804 3438TIP3 H281214 4.399 11.585 15.310 1.3994 -0.8678 -0.1853 3439TIP3 OH281215 9.340 1.446 4.665 0.2433 0.1995 0.3297 3439TIP3 H181216 9.306 1.368 4.707 0.8712 0.0004 0.4765 3439TIP3 H281217 9.423 1.418 4.625 0.0059 0.5524 -0.4309 3440TIP3 OH281218 11.905 10.821 11.078 0.1050 0.4064 -0.2820 3440TIP3 H181219 11.884 10.729 11.093 -0.6978 0.9642 2.5237 3440TIP3 H281220 11.826 10.858 11.039 -0.3977 0.3593 0.6809 3441TIP3 OH281221 7.812 8.277 12.616 0.1429 -0.2444 -0.3729 3441TIP3 H181222 7.862 8.350 12.579 -0.4815 0.1268 -0.5105 3441TIP3 H281223 7.782 8.227 12.541 -0.9852 0.4158 -0.3988 3442TIP3 OH281224 0.290 9.143 5.626 -0.0386 -0.0641 -0.3408 3442TIP3 H181225 0.373 9.144 5.579 0.5013 -1.2163 0.5351 3442TIP3 H281226 0.313 9.165 5.716 -0.9733 1.5274 -0.4616 3443TIP3 OH281227 6.688 10.840 10.479 0.2965 -0.4908 0.7116 3443TIP3 H181228 6.723 10.924 10.509 0.4414 -0.8735 1.6674 3443TIP3 H281229 6.752 10.775 10.510 1.6760 -0.7897 -2.3825 3444TIP3 OH281230 10.592 5.357 11.114 -0.2340 -0.3583 -0.2771 3444TIP3 H181231 10.574 5.358 11.208 -1.9649 3.5644 -0.4736 3444TIP3 H281232 10.519 5.308 11.076 -2.4054 2.3097 0.1659 3445TIP3 OH281233 0.934 7.985 12.983 -0.5985 0.3187 0.9123 3445TIP3 H181234 0.987 8.064 12.972 1.1426 -0.8787 0.3636 3445TIP3 H281235 0.886 7.999 13.065 0.7232 1.3674 1.5425 3446TIP3 OH281236 6.667 2.713 0.643 0.5510 0.0309 -0.2185 3446TIP3 H181237 6.684 2.732 0.735 -0.5963 -3.1177 0.7773 3446TIP3 H281238 6.689 2.620 0.633 -2.6546 -0.6641 -2.1976 3447TIP3 OH281239 0.651 8.285 14.303 0.2852 -0.3063 -0.5334 3447TIP3 H181240 0.667 8.215 14.366 -0.0318 -0.9158 -1.1083 3447TIP3 H281241 0.718 8.351 14.322 0.8412 -0.9420 -0.2247 3448TIP3 OH281242 6.537 0.442 2.475 0.3450 0.0700 -0.1745 3448TIP3 H181243 6.534 0.504 2.547 -0.9632 1.4516 -1.3293 3448TIP3 H281244 6.482 0.368 2.504 2.0741 -0.7061 1.2871 3449TIP3 OH281245 7.414 10.748 14.562 -0.4609 0.0946 -0.5604 3449TIP3 H181246 7.363 10.772 14.639 -0.1796 0.5680 -0.5199 3449TIP3 H281247 7.501 10.785 14.578 -0.1468 -0.5679 -0.7024 3450TIP3 OH281248 3.407 8.898 2.574 0.3545 0.0498 0.2935 3450TIP3 H181249 3.418 8.873 2.666 1.7036 0.6982 0.3317 3450TIP3 H281250 3.450 8.983 2.567 0.2122 0.0404 -0.9205 3451TIP3 OH281251 5.525 2.616 9.089 -0.0075 0.0389 -0.5823 3451TIP3 H181252 5.556 2.527 9.101 0.8062 0.5420 1.4364 3451TIP3 H281253 5.596 2.672 9.120 -0.7900 1.3856 -1.0757 3452TIP3 OH281254 6.861 10.108 13.252 0.0677 1.3046 -0.1276 3452TIP3 H181255 6.849 10.013 13.250 -1.0869 1.4233 0.2495 3452TIP3 H281256 6.906 10.129 13.171 -0.5279 0.5286 -0.6714 3453TIP3 OH281257 3.014 7.380 1.084 -0.1649 -0.0760 -0.5026 3453TIP3 H181258 3.021 7.291 1.117 1.7157 0.2204 0.0237 3453TIP3 H281259 3.039 7.436 1.157 1.2962 0.7284 -1.5505 3454TIP3 OH281260 11.549 8.094 4.833 -0.2981 0.7051 0.3208 3454TIP3 H181261 11.485 8.036 4.790 1.6485 -1.8951 0.6504 3454TIP3 H281262 11.592 8.037 4.897 1.4153 2.7252 1.0451 3455TIP3 OH281263 1.068 4.630 11.102 0.3256 -0.0207 0.1643 3455TIP3 H181264 1.147 4.683 11.113 1.4623 -1.8942 1.6408 3455TIP3 H281265 1.091 4.544 11.137 -2.1148 -0.9029 -0.1598 3456TIP3 OH281266 9.243 5.870 0.959 0.1227 -0.4297 0.7706 3456TIP3 H181267 9.262 5.948 1.011 2.1275 0.0002 -0.4588 3456TIP3 H281268 9.203 5.904 0.879 1.2813 -0.5642 0.0980 3457TIP3 OH281269 7.090 1.664 12.382 0.2369 -0.1770 -0.7782 3457TIP3 H181270 7.006 1.689 12.344 0.1576 0.1358 -0.4045 3457TIP3 H281271 7.081 1.571 12.402 -0.2224 -0.0192 -0.2302 3458TIP3 OH281272 6.531 6.393 5.297 0.4311 0.7132 -0.4083 3458TIP3 H181273 6.490 6.332 5.359 2.7625 -1.6663 -1.0081 3458TIP3 H281274 6.564 6.464 5.351 -0.3276 0.3014 0.6288 3459TIP3 OH281275 11.022 5.875 12.082 -0.3680 -0.0389 0.0925 3459TIP3 H181276 11.083 5.941 12.048 -2.1019 0.9397 -1.3600 3459TIP3 H281277 10.960 5.925 12.135 -0.7180 -0.7829 0.3999 3460TIP3 OH281278 10.592 2.227 1.313 -0.8576 0.1459 -0.1890 3460TIP3 H181279 10.564 2.167 1.244 -1.2262 1.1274 -0.9292 3460TIP3 H281280 10.519 2.227 1.375 -0.7764 -0.3143 -0.0952 3461TIP3 OH281281 1.602 7.538 12.383 -0.7200 -0.2907 -0.3608 3461TIP3 H181282 1.508 7.524 12.391 -0.6312 -0.2993 0.8144 3461TIP3 H281283 1.636 7.455 12.347 -1.0912 -0.4674 -0.3057 3462TIP3 OH281284 4.464 4.683 11.580 0.4054 -0.3228 0.2285 3462TIP3 H181285 4.515 4.697 11.660 1.6122 -1.7689 -0.2412 3462TIP3 H281286 4.524 4.637 11.521 -1.1791 -1.3409 -0.6600 3463TIP3 OH281287 11.138 2.685 13.410 -0.1913 -0.5068 -0.3241 3463TIP3 H181288 11.188 2.651 13.336 -0.9388 -3.1916 0.3030 3463TIP3 H281289 11.049 2.697 13.377 -0.0952 0.2079 -0.3450 3464TIP3 OH281290 10.515 10.231 4.961 0.2839 -0.5650 0.7159 3464TIP3 H181291 10.532 10.316 5.001 -3.3762 1.6009 -1.7387 3464TIP3 H281292 10.421 10.215 4.977 -0.2642 -1.7772 -2.8301 3465TIP3 OH281293 11.746 4.125 14.594 0.9639 -0.1759 0.0328 3465TIP3 H181294 11.718 4.136 14.685 0.4917 -0.5704 -0.0644 3465TIP3 H281295 11.842 4.134 14.598 1.0281 -0.9774 0.6942 3466TIP3 OH281296 0.684 0.564 0.413 0.0715 0.0247 -0.0711 3466TIP3 H181297 0.598 0.546 0.375 0.5375 0.1497 -1.2418 3466TIP3 H281298 0.711 0.482 0.454 0.0996 -0.5222 -1.1479 3467TIP3 OH281299 12.018 0.497 13.813 -0.4789 0.3205 -0.0441 3467TIP3 H181300 12.111 0.478 13.800 -0.6033 -1.0176 0.7895 3467TIP3 H281301 12.017 0.565 13.879 -0.0694 1.4877 -1.1993 3468TIP3 OH281302 0.830 8.020 1.447 0.1448 0.6185 0.3007 3468TIP3 H181303 0.753 7.982 1.405 0.0425 0.8224 0.3006 3468TIP3 H281304 0.879 7.945 1.480 -0.0993 0.4924 0.3788 3469TIP3 OH281305 6.522 3.697 1.238 0.0502 0.1816 0.7065 3469TIP3 H181306 6.469 3.747 1.300 -0.5530 -0.2625 0.5564 3469TIP3 H281307 6.493 3.607 1.249 1.2667 -0.1786 1.1192 3470TIP3 OH281308 11.853 8.368 14.465 0.5087 0.1484 -0.2446 3470TIP3 H181309 11.916 8.314 14.418 1.5441 1.1256 -0.0118 3470TIP3 H281310 11.799 8.305 14.513 1.0182 -0.7232 -0.7790 3471TIP3 OH281311 5.639 6.597 12.194 0.0116 0.6359 -0.5449 3471TIP3 H181312 5.600 6.536 12.131 0.5897 1.2263 -1.4979 3471TIP3 H281313 5.577 6.670 12.199 -0.5776 0.0968 0.4388 3472TIP3 OH281314 3.538 10.667 2.554 -0.1784 0.2585 -0.2394 3472TIP3 H181315 3.599 10.738 2.536 -0.9943 0.9901 -0.1866 3472TIP3 H281316 3.558 10.602 2.487 0.4834 0.5918 -0.3800 3473TIP3 OH281317 3.870 3.121 11.309 -0.3197 0.4011 0.5001 3473TIP3 H181318 3.908 3.039 11.342 -1.7329 -0.8320 -0.7474 3473TIP3 H281319 3.782 3.122 11.346 -0.4389 1.1784 0.1999 3474TIP3 OH281320 11.105 8.877 5.378 -0.5685 0.6399 0.4020 3474TIP3 H181321 11.171 8.940 5.349 0.6899 -0.8576 -0.1277 3474TIP3 H281322 11.085 8.904 5.468 2.0745 0.1888 1.2248 3475TIP3 OH281323 2.437 7.950 14.854 0.1002 0.2114 -0.5998 3475TIP3 H181324 2.475 8.029 14.892 0.4347 0.3896 -1.2821 3475TIP3 H281325 2.513 7.898 14.827 -0.1121 -0.6173 0.3841 3476TIP3 OH281326 3.217 6.878 11.971 -0.0879 -0.4494 0.0322 3476TIP3 H181327 3.137 6.900 11.923 0.1971 0.7557 0.0751 3476TIP3 H281328 3.192 6.878 12.063 0.3533 2.0406 0.2307 3477TIP3 OH281329 12.065 7.371 2.141 -0.1977 0.0585 -0.4944 3477TIP3 H181330 12.051 7.289 2.094 -0.6447 -0.1064 -0.0804 3477TIP3 H281331 0.036 7.374 2.156 -0.3667 -1.3677 1.2385 3478TIP3 OH281332 0.546 1.466 15.214 -0.2031 -0.2904 -0.4021 3478TIP3 H181333 0.471 1.513 15.250 1.2577 0.2241 2.1931 3478TIP3 H281334 0.618 1.487 15.272 1.4834 -2.5487 -1.5039 3479TIP3 OH281335 0.917 6.677 5.497 -0.5018 -0.3633 0.3743 3479TIP3 H181336 0.989 6.740 5.491 1.0009 -1.5555 3.4048 3479TIP3 H281337 0.924 6.623 5.418 0.1911 1.2158 -0.6883 3480TIP3 OH281338 4.046 3.044 4.082 0.4360 -0.4664 0.1371 3480TIP3 H181339 4.032 2.950 4.096 -0.3055 -0.2884 0.6330 3480TIP3 H281340 3.967 3.073 4.036 0.5206 -0.0236 0.2678 3481TIP3 OH281341 9.374 6.516 4.760 -0.4214 -0.2479 -0.2080 3481TIP3 H181342 9.323 6.545 4.835 -1.3068 -0.0277 -0.8744 3481TIP3 H281343 9.368 6.588 4.697 1.5139 0.1947 0.0470 3482TIP3 OH281344 7.419 3.999 2.994 0.1953 0.3693 0.5985 3482TIP3 H181345 7.448 4.017 2.904 -2.0077 1.0630 -0.0418 3482TIP3 H281346 7.378 3.913 2.990 -1.5861 1.1777 0.4475 3483TIP3 OH281347 4.081 7.320 1.239 0.0598 0.1281 0.7225 3483TIP3 H181348 4.034 7.287 1.316 -0.1435 -0.0967 0.5031 3483TIP3 H281349 4.151 7.256 1.224 -0.9006 -0.7305 -0.2648 3484TIP3 OH281350 11.466 0.395 14.317 -0.4536 -0.0949 0.0116 3484TIP3 H181351 11.497 0.317 14.271 0.5801 0.4772 -0.2938 3484TIP3 H281352 11.395 0.363 14.373 0.0851 -1.2915 0.0431 3485TIP3 OH281353 8.910 6.634 5.067 -0.4605 -0.7803 -0.1559 3485TIP3 H181354 8.891 6.659 4.976 -1.6181 -1.0060 0.0192 3485TIP3 H281355 8.991 6.681 5.087 -1.4608 1.2314 -0.5172 3486TIP3 OH281356 2.107 8.742 1.345 0.4943 0.0553 -0.0671 3486TIP3 H181357 2.041 8.724 1.278 0.0426 0.7009 0.1918 3486TIP3 H281358 2.080 8.825 1.384 1.0378 -0.0488 0.5631 3487TIP3 OH281359 4.479 0.428 3.738 0.0778 0.8114 0.0967 3487TIP3 H181360 4.473 0.450 3.645 0.4570 1.4980 0.2255 3487TIP3 H281361 4.411 0.481 3.780 -1.0049 -0.5013 0.0596 3488TIP3 OH281362 10.205 7.569 10.245 -0.1478 0.2160 -0.7002 3488TIP3 H181363 10.244 7.630 10.183 -0.3027 0.2001 -0.8155 3488TIP3 H281364 10.241 7.483 10.221 -0.3938 0.1713 -0.9311 3489TIP3 OH281365 4.075 0.886 4.960 0.4798 -0.3142 -0.1723 3489TIP3 H181366 4.012 0.883 4.888 2.1316 0.0620 -1.7197 3489TIP3 H281367 4.150 0.934 4.924 1.9534 -1.3555 1.3342 3490TIP3 OH281368 0.090 7.805 14.994 -0.3609 -0.6485 -0.1766 3490TIP3 H181369 0.031 7.815 14.919 0.2708 -0.0081 -0.6033 3490TIP3 H281370 0.039 7.836 15.069 -0.6066 -0.1896 -0.5248 3491TIP3 OH281371 6.876 5.044 1.882 0.1526 0.0825 0.0429 3491TIP3 H181372 6.841 5.086 1.961 -1.8980 0.9087 -1.2323 3491TIP3 H281373 6.965 5.077 1.875 -0.6013 2.3857 0.4213 3492TIP3 OH281374 4.414 7.951 15.189 0.3063 0.0546 0.2177 3492TIP3 H181375 4.458 7.985 15.111 0.9920 0.0227 0.5791 3492TIP3 H281376 4.327 7.928 15.159 1.2443 -2.0921 -1.0915 3493TIP3 OH281377 9.383 1.395 13.993 0.1652 -0.5628 0.7488 3493TIP3 H181378 9.395 1.334 13.920 0.1340 -0.3638 0.5795 3493TIP3 H281379 9.297 1.433 13.979 0.4929 0.0738 0.4488 3494TIP3 OH281380 5.305 7.571 13.609 0.1162 0.2983 -0.1605 3494TIP3 H181381 5.395 7.595 13.630 0.0682 -0.1403 0.5845 3494TIP3 H281382 5.308 7.476 13.594 -0.0385 0.4408 -1.2024 3495TIP3 OH281383 11.446 8.168 3.299 -0.0354 0.0312 0.0303 3495TIP3 H181384 11.428 8.253 3.260 1.1381 0.8069 1.0953 3495TIP3 H281385 11.516 8.131 3.245 -0.3907 -0.1579 -0.3006 3496TIP3 OH281386 0.326 1.025 12.701 -0.4341 -0.3314 0.5562 3496TIP3 H181387 0.353 1.056 12.614 -3.6872 1.5550 0.0338 3496TIP3 H281388 0.278 1.099 12.738 -0.5942 -1.6886 3.2895 3497TIP3 OH281389 7.848 0.112 15.009 -0.0075 0.1394 0.3899 3497TIP3 H181390 7.923 0.132 15.065 -1.0808 -1.5217 2.5321 3497TIP3 H281391 7.861 0.021 14.983 -1.4634 -0.3200 1.1653 3498TIP3 OH281392 3.899 5.784 11.415 0.6752 0.0451 0.0114 3498TIP3 H181393 3.815 5.748 11.445 1.3411 -0.0494 1.8688 3498TIP3 H281394 3.937 5.824 11.493 2.9784 -1.0869 -0.4612 3499TIP3 OH281395 12.114 6.473 2.595 0.1116 0.4002 0.2718 3499TIP3 H181396 0.032 6.444 2.677 0.2649 1.1405 0.4587 3499TIP3 H281397 0.018 6.408 2.530 2.7904 1.6206 0.0552 3500TIP3 OH281398 10.766 8.513 5.607 0.1349 0.0956 0.2581 3500TIP3 H181399 10.678 8.515 5.568 -0.3687 0.7454 1.3704 3500TIP3 H281400 10.763 8.439 5.667 -0.2164 1.0977 1.5104 3501TIP3 OH281401 5.347 1.832 13.542 -0.0768 -0.2017 -0.1298 3501TIP3 H181402 5.303 1.836 13.457 -1.7281 -1.8002 0.5722 3501TIP3 H281403 5.440 1.824 13.522 -0.2021 1.6900 -1.7117 3502TIP3 OH281404 10.584 9.564 15.171 -0.2745 -0.2110 -0.1826 3502TIP3 H181405 10.659 9.513 15.139 -1.4932 -2.3371 0.1076 3502TIP3 H281406 10.613 9.655 15.167 2.8805 -0.9837 1.2903 3503TIP3 OH281407 10.166 2.585 3.079 -0.1655 0.4042 -0.3009 3503TIP3 H181408 10.103 2.653 3.054 -1.1252 0.0267 1.0016 3503TIP3 H281409 10.176 2.532 3.000 0.6316 2.0416 -1.3614 3504TIP3 OH281410 11.220 10.339 5.179 0.1388 0.1335 -0.3286 3504TIP3 H181411 11.275 10.261 5.185 -0.9041 -0.6305 -0.3873 3504TIP3 H281412 11.160 10.321 5.106 1.3576 1.9847 -1.8597 3505TIP3 OH281413 5.706 1.789 13.234 0.1441 1.4595 0.1141 3505TIP3 H181414 5.798 1.803 13.257 0.4128 1.5699 -0.9733 3505TIP3 H281415 5.680 1.869 13.189 -0.3189 1.1979 -0.0886 3506TIP3 OH281416 4.255 8.983 0.578 0.0159 0.6365 -0.1780 3506TIP3 H181417 4.210 9.006 0.659 -1.9732 -2.4653 -0.2190 3506TIP3 H281418 4.338 8.944 0.607 -0.4002 0.1340 0.3661 3507TIP3 OH281419 9.673 7.890 1.260 -0.2309 -0.3749 0.3447 3507TIP3 H181420 9.713 7.977 1.261 -0.5858 -0.2076 0.2179 3507TIP3 H281421 9.673 7.865 1.167 -0.6563 -0.2645 0.3163 3508TIP3 OH281422 5.572 10.580 3.797 0.4303 0.4979 0.4622 3508TIP3 H181423 5.665 10.583 3.775 0.6256 2.6007 1.3039 3508TIP3 H281424 5.528 10.621 3.723 0.3601 1.0974 0.8325 3509TIP3 OH281425 6.263 9.094 13.763 -0.6065 -0.2905 0.2236 3509TIP3 H181426 6.335 9.057 13.711 -1.2482 -0.2620 -0.7244 3509TIP3 H281427 6.198 9.119 13.697 -1.3271 0.0152 1.0445 3510TIP3 OH281428 6.220 5.562 10.583 -0.0939 -0.1049 0.5949 3510TIP3 H181429 6.164 5.484 10.589 -0.0431 -0.2166 -0.2747 3510TIP3 H281430 6.184 5.622 10.648 -1.5934 0.0442 -0.3210 3511TIP3 OH281431 1.391 4.727 0.586 -0.0073 0.3249 0.1345 3511TIP3 H181432 1.431 4.655 0.635 1.1130 0.2193 -0.8987 3511TIP3 H281433 1.463 4.767 0.538 -0.6481 2.0238 0.5161 3512TIP3 OH281434 6.746 10.110 14.502 0.2136 -0.3021 -0.1727 3512TIP3 H181435 6.712 10.180 14.558 0.8016 -0.4670 0.4105 3512TIP3 H281436 6.697 10.032 14.528 -0.0345 -0.2300 -0.4163 3513TIP3 OH281437 1.812 4.192 11.645 -0.0667 -0.4166 0.1652 3513TIP3 H181438 1.745 4.199 11.712 1.4800 -1.9559 1.9861 3513TIP3 H281439 1.763 4.176 11.564 -1.9355 0.1163 1.1344 3514TIP3 OH281440 8.717 10.662 3.061 -0.1317 -0.1648 0.1629 3514TIP3 H181441 8.708 10.698 3.150 -0.2488 -2.2522 1.0508 3514TIP3 H281442 8.803 10.691 3.032 0.2529 -0.1191 1.2933 3515TIP3 OH281443 11.857 8.660 12.739 -0.2448 -0.1142 0.0183 3515TIP3 H181444 11.941 8.641 12.781 -0.3307 1.2819 0.8846 3515TIP3 H281445 11.853 8.600 12.665 1.3208 -0.5068 0.2194 3516TIP3 OH281446 10.326 6.269 11.477 -1.1070 -0.5056 -0.1845 3516TIP3 H181447 10.382 6.291 11.403 -1.3713 0.3961 -0.1223 3516TIP3 H281448 10.332 6.344 11.536 -0.3480 -1.4892 1.0553 3517TIP3 OH281449 11.226 9.216 3.035 0.2036 -0.1878 -0.2709 3517TIP3 H181450 11.220 9.244 3.126 0.2530 0.3032 -0.4206 3517TIP3 H281451 11.208 9.122 3.039 0.8021 -0.2879 0.3182 3518TIP3 OH281452 2.281 1.155 0.493 0.0512 -0.4015 0.0031 3518TIP3 H181453 2.217 1.102 0.542 -0.8575 0.3667 -0.3345 3518TIP3 H281454 2.247 1.244 0.496 1.0773 0.0154 -0.2502 3519TIP3 OH281455 3.222 7.181 2.393 -0.5466 -0.6914 0.2214 3519TIP3 H181456 3.312 7.205 2.371 -0.6896 1.2940 1.5342 3519TIP3 H281457 3.198 7.241 2.463 -2.2765 -2.4337 1.2052 3520TIP3 OH281458 2.149 9.322 3.526 0.0133 0.0325 0.2022 3520TIP3 H181459 2.197 9.403 3.544 2.5043 -0.7105 -2.4612 3520TIP3 H281460 2.185 9.258 3.587 -0.0351 0.2720 0.4838 3521TIP3 OH281461 1.092 0.865 1.018 -0.3205 0.2721 0.2508 3521TIP3 H181462 1.079 0.778 0.979 -0.3794 0.6382 -0.5758 3521TIP3 H281463 1.004 0.903 1.020 -0.2304 0.4862 0.1722 3522TIP3 OH281464 0.498 3.961 4.015 0.5505 0.5310 -0.4531 3522TIP3 H181465 0.562 3.994 4.078 0.4305 0.6974 -0.4164 3522TIP3 H281466 0.469 4.039 3.968 -0.4323 0.6193 0.2722 3523TIP3 OH281467 0.494 8.159 1.476 0.2333 -0.8000 0.2354 3523TIP3 H181468 0.519 8.102 1.403 1.3012 -0.5061 0.3578 3523TIP3 H281469 0.428 8.109 1.524 -0.9923 -0.7291 -1.2930 3524TIP3 OH281470 2.007 9.801 5.547 0.2284 -0.3595 -0.1620 3524TIP3 H181471 2.004 9.708 5.528 -1.0215 -0.2690 -0.4968 3524TIP3 H281472 1.927 9.836 5.509 0.3195 0.7350 0.5993 3525TIP3 OH281473 11.330 10.312 3.711 0.1754 0.1407 -1.0739 3525TIP3 H181474 11.291 10.373 3.774 -0.0170 0.3392 -1.3847 3525TIP3 H281475 11.257 10.284 3.656 0.5221 0.7518 -1.8562 3526TIP3 OH281476 1.168 1.300 13.495 0.3872 0.6732 -0.0222 3526TIP3 H181477 1.186 1.319 13.587 0.9163 2.1163 -0.3884 3526TIP3 H281478 1.145 1.385 13.458 -1.1390 -0.0980 -0.9558 3527TIP3 OH281479 11.787 5.178 15.296 -0.6256 -0.4941 0.0959 3527TIP3 H181480 11.820 5.260 15.332 -1.5259 -0.2290 0.3517 3527TIP3 H281481 11.744 5.204 15.214 1.3243 -1.0774 -1.1921 3528TIP3 OH281482 7.373 0.475 11.524 0.0003 0.7557 -0.7397 3528TIP3 H181483 7.342 0.565 11.534 -0.2110 0.6098 -0.0056 3528TIP3 H281484 7.458 0.475 11.569 0.1754 0.6780 -1.0667 3529TIP3 OH281485 6.298 7.668 12.246 -0.1676 0.0065 0.1278 3529TIP3 H181486 6.284 7.599 12.311 0.7283 1.1943 1.6429 3529TIP3 H281487 6.393 7.680 12.245 -0.2434 0.5961 -0.8062 3530TIP3 OH281488 1.640 7.498 3.237 0.3547 0.2913 -0.0247 3530TIP3 H181489 1.578 7.566 3.265 -1.8551 -0.9722 -1.5408 3530TIP3 H281490 1.688 7.538 3.165 -1.7174 0.0246 -1.6781 3531TIP3 OH281491 2.199 11.208 3.233 -0.1067 -0.0957 -0.0670 3531TIP3 H181492 2.246 11.134 3.272 -0.3480 -0.5988 -0.7220 3531TIP3 H281493 2.196 11.189 3.139 1.2216 1.5087 -0.4935 3532TIP3 OH281494 3.355 7.520 0.376 -0.1231 0.1641 -0.6756 3532TIP3 H181495 3.347 7.573 0.297 0.3770 0.4051 -0.5711 3532TIP3 H281496 3.283 7.549 0.432 1.6108 2.6704 0.4774 3533TIP3 OH281497 3.201 1.645 11.182 0.9096 0.2997 0.4129 3533TIP3 H181498 3.254 1.593 11.122 4.2252 2.8234 0.8863 3533TIP3 H281499 3.152 1.580 11.233 2.5596 -2.1566 -0.9284 3534TIP3 OH281500 1.299 10.179 3.901 0.4280 0.5340 -0.3019 3534TIP3 H181501 1.351 10.149 3.975 -2.3197 -0.9851 1.1648 3534TIP3 H281502 1.232 10.235 3.940 -0.9137 -0.0589 -1.6376 3535TIP3 OH281503 2.213 10.411 2.173 -0.5091 -0.1734 -0.6576 3535TIP3 H181504 2.305 10.416 2.198 -1.0787 0.3837 1.5237 3535TIP3 H281505 2.191 10.318 2.183 -1.0546 0.1717 2.6046 3536TIP3 OH281506 8.032 5.402 1.945 -0.3017 0.2275 -0.0353 3536TIP3 H181507 7.999 5.468 2.005 -1.2490 -0.5766 0.3504 3536TIP3 H281508 7.960 5.389 1.882 1.0018 1.7556 -1.9811 3537TIP3 OH281509 9.626 8.131 15.447 0.7717 0.0431 0.1495 3537TIP3 H181510 9.634 8.195 0.056 -1.6065 0.2610 0.3113 3537TIP3 H281511 9.582 8.179 15.376 1.8658 -0.5587 -0.9678 3538TIP3 OH281512 3.786 2.156 14.748 -0.2195 0.2982 0.3347 3538TIP3 H181513 3.777 2.248 14.726 2.0891 0.8262 1.2428 3538TIP3 H281514 3.701 2.117 14.727 -0.5318 2.1295 -2.2870 3539TIP3 OH281515 11.068 8.764 0.715 0.2142 0.1428 -0.2353 3539TIP3 H181516 11.152 8.742 0.675 0.0034 -1.1125 -0.0472 3539TIP3 H281517 11.043 8.847 0.676 0.6424 -0.4019 -1.7341 3540TIP3 OH281518 0.059 10.783 4.842 0.0724 -0.0102 -0.1311 3540TIP3 H181519 12.099 10.791 4.888 -0.1019 -3.0387 0.2261 3540TIP3 H281520 0.118 10.742 4.905 1.6098 1.2162 -0.6916 3541TIP3 OH281521 10.804 11.119 2.324 0.3632 -0.2793 0.7389 3541TIP3 H181522 10.863 11.115 2.400 1.2594 -1.3876 0.0203 3541TIP3 H281523 10.780 11.029 2.308 0.9986 -0.1919 -0.8899 3542TIP3 OH281524 4.535 4.078 3.385 0.5930 -0.6745 0.5694 3542TIP3 H181525 4.555 4.057 3.294 -1.0583 -1.6445 0.3876 3542TIP3 H281526 4.441 4.095 3.386 0.7467 0.2717 1.9406 3543TIP3 OH281527 9.000 1.132 13.689 0.0588 0.2168 0.4701 3543TIP3 H181528 9.050 1.085 13.755 0.7265 -0.9185 -0.7914 3543TIP3 H281529 9.041 1.218 13.683 1.1188 -0.2961 0.2770 3544TIP3 OH281530 6.368 0.452 0.069 0.0350 0.0349 -0.3645 3544TIP3 H181531 6.456 0.448 0.105 0.7099 0.3839 -1.9032 3544TIP3 H281532 6.336 0.361 0.072 1.8529 -0.8324 -3.0279 3545TIP3 OH281533 0.258 5.140 1.627 -0.3470 0.3204 0.6489 3545TIP3 H181534 0.163 5.134 1.615 -0.1344 0.6220 -1.5812 3545TIP3 H281535 0.270 5.215 1.686 -1.4786 0.2224 1.0254 3546TIP3 OH281536 4.574 9.472 1.103 -0.4003 0.7263 -0.1199 3546TIP3 H181537 4.611 9.391 1.139 -2.5364 0.5086 1.8040 3546TIP3 H281538 4.548 9.449 1.014 1.0734 -0.0124 -0.3934 3547TIP3 OH281539 10.579 10.010 5.140 -0.2630 0.2606 -0.2542 3547TIP3 H181540 10.557 9.924 5.105 -0.5289 0.9376 -1.8400 3547TIP3 H281541 10.500 10.038 5.186 -0.8268 0.4029 -1.2814 3548TIP3 OH281542 6.674 4.886 13.127 0.3815 0.1580 -0.4488 3548TIP3 H181543 6.718 4.902 13.044 -0.1149 0.1301 -0.7184 3548TIP3 H281544 6.644 4.795 13.122 -0.7798 0.5567 -0.7672 3549TIP3 OH281545 3.109 0.204 3.478 0.4771 -0.3220 0.3912 3549TIP3 H181546 3.097 0.265 3.406 -1.3450 -1.0109 0.0754 3549TIP3 H281547 3.110 0.118 3.437 2.5205 -0.6013 0.8843 3550TIP3 OH281548 8.784 6.733 13.457 -0.1511 0.5732 0.0946 3550TIP3 H181549 8.721 6.790 13.502 0.4577 0.0167 1.7037 3550TIP3 H281550 8.799 6.777 13.373 -0.3665 2.3368 0.9291 3551TIP3 OH281551 10.085 5.223 13.985 0.1762 0.1611 -0.5330 3551TIP3 H181552 10.151 5.226 14.054 -1.0351 -0.1832 0.6800 3551TIP3 H281553 10.079 5.130 13.962 -2.6828 -0.4878 2.2417 3552TIP3 OH281554 9.892 0.568 0.564 -0.5632 -0.2528 0.2823 3552TIP3 H181555 9.908 0.620 0.643 -2.4132 2.5068 -1.0031 3552TIP3 H281556 9.873 0.480 0.598 2.2017 -0.1079 2.6029 3553TIP3 OH281557 2.414 8.011 1.482 0.0536 0.4650 0.4413 3553TIP3 H181558 2.337 8.016 1.539 0.5868 -0.9152 1.3314 3553TIP3 H281559 2.487 8.032 1.539 0.6191 -1.1747 0.3886 3554TIP3 OH281560 7.174 4.093 10.480 0.1467 -0.7622 -0.5008 3554TIP3 H181561 7.206 4.142 10.404 -0.1949 1.0464 0.4608 3554TIP3 H281562 7.207 4.004 10.467 1.9246 0.0158 -1.6808 3555TIP3 OH281563 10.291 4.567 1.511 -0.6465 -0.5727 -0.5432 3555TIP3 H181564 10.290 4.482 1.467 0.1367 -0.2022 -1.3051 3555TIP3 H281565 10.383 4.593 1.513 -0.8084 -0.0121 0.2273 3556TIP3 OH281566 1.963 0.778 13.047 -1.0020 0.1328 -0.6708 3556TIP3 H181567 2.023 0.719 13.093 1.3098 0.0004 -3.5855 3556TIP3 H281568 1.879 0.764 13.090 0.5874 -1.0604 2.4425 3557TIP3 OH281569 5.911 0.379 11.171 0.3750 -0.2598 0.2792 3557TIP3 H181570 5.826 0.353 11.206 -1.1122 -0.1456 -2.9337 3557TIP3 H281571 5.927 0.319 11.099 1.6015 1.5697 -1.0530 3558TIP3 OH281572 4.472 9.313 11.981 -0.1257 0.6952 0.2487 3558TIP3 H181573 4.523 9.311 11.900 -0.9894 -0.7761 -0.2948 3558TIP3 H281574 4.461 9.221 12.004 -1.4474 1.0277 1.0469 3559TIP3 OH281575 0.789 6.712 10.682 -0.4927 -0.4218 -0.0832 3559TIP3 H181576 0.835 6.703 10.765 -2.0593 1.7210 1.1156 3559TIP3 H281577 0.730 6.637 10.678 0.6149 -1.3264 -0.0149 3560TIP3 OH281578 9.662 3.917 0.737 -0.1929 -0.2643 -0.2342 3560TIP3 H181579 9.696 3.859 0.669 0.0626 -0.9357 0.4503 3560TIP3 H281580 9.576 3.881 0.759 -0.7728 0.6217 -0.9897 3561TIP3 OH281581 11.119 8.423 13.793 0.4939 -0.4827 -0.4389 3561TIP3 H181582 11.092 8.420 13.702 -2.1519 0.9676 0.1772 3561TIP3 H281583 11.122 8.517 13.814 0.3131 -0.7934 1.1350 3562TIP3 OH281584 3.523 5.763 15.176 0.5258 0.1043 -0.4985 3562TIP3 H181585 3.590 5.700 15.148 -0.2991 -0.9486 -0.1687 3562TIP3 H281586 3.440 5.718 15.161 -0.1370 1.5109 -1.1729 3563TIP3 OH281587 11.887 3.961 12.734 -0.9257 0.0481 -0.4833 3563TIP3 H181588 11.943 3.915 12.672 1.0956 0.9366 0.5637 3563TIP3 H281589 11.824 4.008 12.679 -1.2883 -1.7453 -1.6673 3564TIP3 OH281590 7.581 2.890 1.636 -0.2534 -0.0613 -0.3518 3564TIP3 H181591 7.673 2.913 1.621 -0.4899 0.1665 -1.5648 3564TIP3 H281592 7.576 2.797 1.615 -0.0779 -0.3429 0.8193 3565TIP3 OH281593 0.009 11.100 0.712 -0.7978 0.3567 -0.0591 3565TIP3 H181594 12.046 11.070 0.684 -0.6951 0.9831 -1.1051 3565TIP3 H281595 0.036 11.036 0.778 -1.6978 -0.3288 -0.3292 3566TIP3 OH281596 8.235 9.320 12.402 0.9275 0.0775 -0.0984 3566TIP3 H181597 8.173 9.379 12.446 0.1543 -0.0335 -1.0008 3566TIP3 H281598 8.218 9.333 12.309 2.0771 -0.1839 -0.3553 3567TIP3 OH281599 6.332 6.003 4.878 -0.0232 0.3484 -0.4060 3567TIP3 H181600 6.279 6.082 4.880 -0.8669 -0.1704 -1.4710 3567TIP3 H281601 6.279 5.937 4.922 -0.0843 -0.0572 -1.0671 3568TIP3 OH281602 4.087 0.368 15.292 0.0776 -0.2622 -0.4145 3568TIP3 H181603 4.114 0.325 15.211 -3.2182 -1.5696 -1.0009 3568TIP3 H281604 4.056 0.454 15.265 -1.8631 -1.0227 -0.8097 3569TIP3 OH281605 11.188 4.758 11.502 -0.1425 -0.0015 0.5939 3569TIP3 H181606 11.121 4.771 11.569 -0.7574 -0.0407 -0.0074 3569TIP3 H281607 11.259 4.712 11.548 -0.9103 -0.7768 1.0234 3570TIP3 OH281608 8.367 10.759 14.016 0.3357 -0.1272 -0.1902 3570TIP3 H181609 8.379 10.668 13.988 0.3355 -0.3464 0.5086 3570TIP3 H281610 8.411 10.764 14.101 -0.2813 0.3476 0.1070 3571TIP3 OH281611 0.628 4.744 12.853 0.0197 0.2721 -0.2126 3571TIP3 H181612 0.622 4.649 12.849 0.0752 0.2308 0.4891 3571TIP3 H281613 0.596 4.766 12.941 0.8616 0.8216 -0.0340 3572TIP3 OH281614 1.369 3.571 13.816 -0.7215 -0.2427 -0.5304 3572TIP3 H181615 1.455 3.560 13.856 -0.3595 -0.1331 -1.2712 3572TIP3 H281616 1.349 3.485 13.779 0.9892 0.7136 -4.1040 3573TIP3 OH281617 11.982 4.968 0.719 0.0317 -0.1626 -0.1630 3573TIP3 H181618 12.023 4.966 0.632 0.7020 0.4079 0.1318 3573TIP3 H281619 12.048 4.933 0.778 1.0758 2.8525 0.6763 3574TIP3 OH281620 9.197 1.863 11.146 -0.3100 0.1454 0.0172 3574TIP3 H181621 9.275 1.836 11.195 -0.2977 -0.3674 -0.2773 3574TIP3 H281622 9.222 1.852 11.054 -1.4346 -2.1234 -0.0875 3575TIP3 OH281623 11.707 0.042 2.583 -0.2394 -0.3535 0.1729 3575TIP3 H181624 11.637 12.103 2.601 -1.3895 0.4931 -1.1642 3575TIP3 H281625 11.713 0.044 2.487 0.2012 1.0982 0.2075 3576TIP3 OH281626 1.075 0.560 10.564 -0.0890 -0.2765 -0.4319 3576TIP3 H181627 1.027 0.532 10.642 -0.5475 -0.1241 -0.6577 3576TIP3 H281628 1.123 0.481 10.536 1.1957 0.0187 0.7999 3577TIP3 OH281629 11.134 2.528 11.905 0.2065 0.2466 -0.3515 3577TIP3 H181630 11.066 2.544 11.971 -0.2152 -0.3880 -0.6276 3577TIP3 H281631 11.155 2.615 11.871 0.0765 0.5262 0.2720 3578TIP3 OH281632 4.119 7.332 11.939 0.5760 0.1091 -0.5600 3578TIP3 H181633 4.212 7.354 11.936 0.1585 1.9241 -2.5154 3578TIP3 H281634 4.084 7.366 11.857 -1.9333 -0.0293 0.3771 3579TIP3 OH281635 9.213 8.787 1.294 -0.1098 0.0098 0.1451 3579TIP3 H181636 9.166 8.767 1.213 -0.0180 -2.0888 0.5576 3579TIP3 H281637 9.145 8.801 1.359 -0.1663 0.7029 -0.0478 3580TIP3 OH281638 0.017 10.632 12.315 -0.5540 0.5031 -0.2909 3580TIP3 H181639 0.089 10.684 12.349 -0.4442 -0.0640 0.3803 3580TIP3 H281640 0.049 10.542 12.318 -1.0197 0.3153 -0.7025 3581TIP3 OH281641 8.032 3.767 11.470 0.0177 0.2022 -0.1558 3581TIP3 H181642 8.099 3.758 11.537 -1.4562 2.4790 1.7762 3581TIP3 H281643 7.977 3.689 11.480 1.8056 -1.3292 -1.2960 3582TIP3 OH281644 8.409 3.600 5.251 0.4753 -0.4961 0.2524 3582TIP3 H181645 8.473 3.668 5.272 0.3154 -0.8619 2.0445 3582TIP3 H281646 8.463 3.528 5.215 0.8471 -0.1229 0.0508 3583TIP3 OH281647 0.861 6.277 10.653 -0.0951 -0.1536 0.1679 3583TIP3 H181648 0.808 6.295 10.730 0.3274 0.7819 0.2433 3583TIP3 H281649 0.951 6.296 10.680 0.0698 0.0624 -0.5144 3584TIP3 OH281650 9.774 4.404 11.552 -0.7738 0.2042 -0.4124 3584TIP3 H181651 9.723 4.380 11.475 0.2878 -2.7870 -0.3361 3584TIP3 H281652 9.709 4.417 11.621 -1.6848 2.2039 -1.5683 3585TIP3 OH281653 0.154 2.208 0.172 0.0452 -0.0639 0.2798 3585TIP3 H181654 0.186 2.242 0.255 0.4954 0.1444 0.0194 3585TIP3 H281655 0.215 2.137 0.149 0.7147 0.7467 -0.5285 3586TIP3 OH281656 5.935 11.072 9.553 -0.6694 -0.4596 -0.4912 3586TIP3 H181657 5.941 11.112 9.639 -1.2623 -0.6962 -0.3320 3586TIP3 H281658 6.026 11.062 9.525 -0.5075 2.1048 -1.0839 3587TIP3 OH281659 8.473 4.099 12.349 0.2718 -0.5185 -0.4828 3587TIP3 H181660 8.442 4.017 12.310 0.6035 -0.8928 0.0366 3587TIP3 H281661 8.559 4.114 12.310 0.8617 -1.1963 0.5085 3588TIP3 OH281662 5.560 1.787 9.408 0.4188 -0.2697 0.1720 3588TIP3 H181663 5.645 1.798 9.450 0.9429 0.3144 -0.9781 3588TIP3 H281664 5.571 1.829 9.323 -0.7621 -0.9404 -0.3281 3589TIP3 OH281665 7.159 11.860 13.386 -0.0825 0.0661 -0.0108 3589TIP3 H181666 7.250 11.835 13.372 0.2001 1.1910 -0.2156 3589TIP3 H281667 7.160 11.955 13.392 -1.1635 0.0597 0.6054 3590TIP3 OH281668 3.185 2.095 12.921 0.0077 -0.0831 0.4826 3590TIP3 H181669 3.182 2.056 12.834 0.3517 -0.8544 0.8057 3590TIP3 H281670 3.104 2.147 12.927 0.4030 0.6728 -0.5978 3591TIP3 OH281671 6.804 9.519 9.858 0.1345 -0.3521 0.1288 3591TIP3 H181672 6.883 9.482 9.818 0.3914 -0.5647 0.8046 3591TIP3 H281673 6.786 9.461 9.932 -1.7210 -1.3847 -1.0609 3592TIP3 OH281674 6.654 4.682 14.686 -0.3511 0.1041 0.0272 3592TIP3 H181675 6.658 4.777 14.677 -1.8901 0.0556 -1.5226 3592TIP3 H281676 6.700 4.665 14.769 0.4406 2.1157 0.0743 3593TIP3 OH281677 11.723 7.405 9.821 0.3235 0.9156 -0.3079 3593TIP3 H181678 11.651 7.415 9.759 -0.0328 -2.3577 -0.6303 3593TIP3 H281679 11.801 7.396 9.767 0.4879 1.2022 -0.1202 3594TIP3 OH281680 11.249 6.089 13.392 -0.2455 0.0939 0.0496 3594TIP3 H181681 11.245 6.179 13.361 -2.3960 0.5960 1.5171 3594TIP3 H281682 11.217 6.036 13.319 -0.2478 0.6711 -0.3694 3595TIP3 OH281683 2.326 0.917 1.190 -0.0544 -0.1376 -0.0557 3595TIP3 H181684 2.286 0.944 1.272 0.4710 -0.2286 0.2361 3595TIP3 H281685 2.393 0.853 1.216 0.9611 0.7456 -0.4290 3596TIP3 OH281686 7.303 0.749 9.004 -0.2283 -0.3386 -0.5156 3596TIP3 H181687 7.376 0.725 9.060 0.3429 0.4192 -0.9254 3596TIP3 H281688 7.281 0.668 8.957 1.0693 -0.2978 -1.2146 3597TIP3 OH281689 3.401 5.081 1.717 0.0043 0.2524 0.2984 3597TIP3 H181690 3.413 5.067 1.623 2.7973 -0.0020 0.6156 3597TIP3 H281691 3.450 5.011 1.759 -3.8079 -1.6734 2.1024 3598TIP3 OH281692 5.559 5.856 13.470 0.4583 -0.3370 0.7295 3598TIP3 H181693 5.504 5.892 13.401 0.8385 0.1037 0.6452 3598TIP3 H281694 5.501 5.802 13.523 0.2084 -0.8384 -0.0549 3599TIP3 OH281695 9.491 4.334 2.201 -0.3945 -0.0518 -0.6289 3599TIP3 H181696 9.405 4.346 2.241 -0.5900 -0.6708 -0.8424 3599TIP3 H281697 9.549 4.393 2.248 -1.0637 0.8257 -0.8869 3600TIP3 OH281698 7.338 8.801 0.689 0.4802 -0.1181 0.0060 3600TIP3 H181699 7.340 8.769 0.779 0.4013 -0.9850 -0.2924 3600TIP3 H281700 7.429 8.825 0.669 0.6937 -0.9484 -0.0378 3601TIP3 OH281701 11.406 3.574 3.960 0.2918 0.0260 0.2792 3601TIP3 H181702 11.350 3.604 3.888 0.8019 0.9816 0.2606 3601TIP3 H281703 11.392 3.638 4.030 -0.7766 -1.3029 1.3442 3602TIP3 OH281704 5.467 9.022 12.831 0.0954 -0.6367 -0.2612 3602TIP3 H181705 5.418 9.104 12.830 -0.8141 -1.1520 0.0025 3602TIP3 H281706 5.485 9.004 12.738 1.1558 0.3422 -0.2483 3603TIP3 OH281707 1.276 8.100 10.497 0.1831 0.3688 -0.0159 3603TIP3 H181708 1.200 8.142 10.456 0.5885 1.6547 0.4925 3603TIP3 H281709 1.342 8.097 10.429 -0.7213 -2.0769 -0.9151 3604TIP3 OH281710 7.007 3.161 11.582 -0.7034 -0.0339 -0.5527 3604TIP3 H181711 7.016 3.160 11.487 -0.3798 -0.2337 -0.5219 3604TIP3 H281712 7.042 3.077 11.611 0.4151 0.5508 -0.1604 3605TIP3 OH281713 2.916 8.130 13.782 -0.2558 0.5285 -0.1075 3605TIP3 H181714 3.009 8.132 13.807 -0.5928 -1.1544 1.4887 3605TIP3 H281715 2.882 8.214 13.811 0.8241 1.3314 -1.0525 3606TIP3 OH281716 7.638 4.842 3.018 -0.4789 0.1690 0.3085 3606TIP3 H181717 7.550 4.879 3.026 -0.4877 -0.0036 1.1124 3606TIP3 H281718 7.652 4.834 2.924 -0.5163 2.1114 0.0957 3607TIP3 OH281719 9.826 9.769 2.846 0.8163 0.3455 -0.2838 3607TIP3 H181720 9.746 9.821 2.856 2.1295 2.5391 -0.4744 3607TIP3 H281721 9.886 9.825 2.797 2.4946 -1.2125 -0.1616 3608TIP3 OH281722 6.619 6.390 12.174 -0.0470 -0.5244 0.2700 3608TIP3 H181723 6.700 6.381 12.224 -0.7919 -0.2564 1.5473 3608TIP3 H281724 6.564 6.319 12.205 0.3539 -1.9038 -1.9683 3609TIP3 OH281725 7.088 11.071 2.180 0.1312 0.0903 0.1665 3609TIP3 H181726 7.142 10.998 2.150 0.3686 0.0414 0.6866 3609TIP3 H281727 7.148 11.123 2.235 -0.9367 -1.2974 2.8278 3610TIP3 OH281728 12.121 9.080 6.066 -0.0350 0.3433 0.2185 3610TIP3 H181729 0.081 9.128 6.070 1.2513 -1.4462 -2.2184 3610TIP3 H281730 0.004 9.016 6.137 1.5571 -0.9488 -1.0043 3611TIP3 OH281731 4.918 2.680 13.268 -0.8100 0.8532 -0.2517 3611TIP3 H181732 4.905 2.737 13.191 -1.3483 1.4176 0.2439 3611TIP3 H281733 4.905 2.738 13.343 1.1836 0.6588 0.3009 3612TIP3 OH281734 9.057 1.774 1.433 0.3497 0.3523 0.0940 3612TIP3 H181735 9.132 1.716 1.447 -0.1066 -0.7597 -1.7022 3612TIP3 H281736 9.000 1.725 1.374 0.3587 2.9395 -2.2711 3613TIP3 OH281737 6.225 0.324 3.410 0.1479 0.4656 0.7196 3613TIP3 H181738 6.160 0.304 3.342 1.7411 -1.8486 -0.2635 3613TIP3 H281739 6.259 0.238 3.437 2.1778 1.5319 1.8094 3614TIP3 OH281740 6.153 6.846 0.354 0.0461 -0.0072 -0.6403 3614TIP3 H181741 6.118 6.898 0.282 0.8155 -2.2226 -2.7662 3614TIP3 H281742 6.077 6.803 0.392 -0.1857 -0.2811 -1.3923 3615TIP3 OH281743 10.695 0.075 3.378 0.4104 0.4959 -0.0923 3615TIP3 H181744 10.763 0.027 3.331 -0.1548 -0.7067 0.2713 3615TIP3 H281745 10.710 0.054 3.470 -1.0196 -0.5979 -0.0748 3616TIP3 OH281746 3.806 10.173 2.905 -0.3519 1.0143 -0.5530 3616TIP3 H181747 3.715 10.149 2.918 0.2918 -0.7131 1.2373 3616TIP3 H281748 3.816 10.256 2.951 -0.4187 -0.1766 1.7035 3617TIP3 OH281749 0.290 5.716 0.318 0.3852 0.3757 -0.0645 3617TIP3 H181750 0.250 5.761 0.393 2.1590 2.4754 -0.2933 3617TIP3 H281751 0.310 5.786 0.256 1.2188 -1.0279 -1.4504 3618TIP3 OH281752 3.361 2.336 0.955 -0.5152 0.1875 0.0253 3618TIP3 H181753 3.416 2.391 0.899 0.4455 1.7091 2.3469 3618TIP3 H281754 3.394 2.349 1.043 -2.2671 -1.7666 1.0719 3619TIP3 OH281755 1.865 1.706 11.281 -0.2245 0.0086 0.4015 3619TIP3 H181756 1.877 1.764 11.357 0.7658 2.0238 -1.1659 3619TIP3 H281757 1.954 1.674 11.262 -0.3701 -0.0635 -0.1780 3620TIP3 OH281758 11.357 1.135 5.740 0.1441 0.7155 -0.0300 3620TIP3 H181759 11.293 1.195 5.777 -0.2468 0.5507 -0.4386 3620TIP3 H281760 11.319 1.107 5.656 0.0828 -0.4980 0.3854 3621TIP3 OH281761 10.295 5.426 13.755 0.1423 0.5061 0.1003 3621TIP3 H181762 10.252 5.344 13.780 0.8225 0.2612 0.4920 3621TIP3 H281763 10.244 5.457 13.680 -0.7210 0.2344 0.5554 3622TIP3 OH281764 11.599 11.172 14.797 0.0525 0.2234 -0.3468 3622TIP3 H181765 11.546 11.128 14.863 0.2354 1.2918 0.5407 3622TIP3 H281766 11.680 11.197 14.843 0.4026 0.5259 -1.1074 3623TIP3 OH281767 0.524 8.587 10.773 0.3215 0.1642 -0.0792 3623TIP3 H181768 0.600 8.530 10.784 -0.1963 -0.1924 1.9417 3623TIP3 H281769 0.554 8.673 10.802 0.3051 0.3293 -0.5340 3624TIP3 OH281770 1.303 0.590 0.680 -0.7939 -0.0300 -0.3788 3624TIP3 H181771 1.290 0.510 0.629 -5.4249 1.0967 -1.3880 3624TIP3 H281772 1.351 0.648 0.620 -0.8648 -0.7223 -1.1303 3625TIP3 OH281773 6.006 8.893 10.772 -0.5584 0.6491 -0.2748 3625TIP3 H181774 5.941 8.962 10.786 0.2384 1.3791 -0.0705 3625TIP3 H281775 6.033 8.903 10.681 -0.2628 0.7595 -0.1743 3626TIP3 OH281776 3.143 0.756 3.075 -0.3992 -0.3795 -0.2476 3626TIP3 H181777 3.077 0.724 3.137 0.2076 0.4762 0.8939 3626TIP3 H281778 3.127 0.707 2.995 -1.6591 -1.0366 0.3740 3627TIP3 OH281779 2.267 2.202 5.386 0.4129 0.1858 -0.2788 3627TIP3 H181780 2.352 2.186 5.344 1.1254 1.8049 0.4402 3627TIP3 H281781 2.251 2.123 5.438 2.7460 0.7676 1.5397 3628TIP3 OH281782 5.619 9.275 13.047 -0.3023 0.0074 -0.2580 3628TIP3 H181783 5.577 9.208 13.101 -1.8796 0.6316 -0.6523 3628TIP3 H281784 5.557 9.348 13.047 1.1609 1.3040 -0.2257 3629TIP3 OH281785 0.086 9.383 1.316 0.2009 0.0412 0.8952 3629TIP3 H181786 0.134 9.394 1.399 1.0702 -0.4434 0.4777 3629TIP3 H281787 12.119 9.400 1.338 0.3133 -0.8176 2.1291 3630TIP3 OH281788 6.074 1.506 4.023 -0.0022 0.3846 -0.1029 3630TIP3 H181789 6.090 1.530 3.932 1.6710 0.1884 0.1092 3630TIP3 H281790 6.052 1.413 4.020 0.9372 0.1528 -0.2510 3631TIP3 OH281791 8.090 6.034 13.677 0.0662 0.6792 -0.1361 3631TIP3 H181792 8.064 6.000 13.763 -2.7983 0.4362 -0.9983 3631TIP3 H281793 8.092 5.957 13.621 0.2820 1.0584 -0.6499 3632TIP3 OH281794 7.976 10.231 14.231 -0.3017 -0.2768 0.1554 3632TIP3 H181795 8.031 10.290 14.179 -1.4778 -1.4787 -2.6571 3632TIP3 H281796 8.005 10.245 14.321 1.2444 2.6398 -0.6532 3633TIP3 OH281797 3.195 2.540 4.458 -0.1124 0.1878 -0.0833 3633TIP3 H181798 3.128 2.518 4.394 0.7750 -0.1105 -0.9163 3633TIP3 H281799 3.187 2.635 4.469 -1.7548 -0.0323 1.0804 3634TIP3 OH281800 10.910 3.871 5.975 0.2950 -0.3936 -0.1331 3634TIP3 H181801 10.940 3.957 6.002 0.0476 0.7815 -3.1646 3634TIP3 H281802 10.977 3.811 6.006 0.6212 0.9027 1.7938 3635TIP3 OH281803 11.140 2.738 5.867 0.3412 0.3123 -0.0813 3635TIP3 H181804 11.086 2.780 5.800 1.8383 3.4271 0.4868 3635TIP3 H281805 11.127 2.791 5.946 1.4012 -1.0851 1.1042 3636TIP3 OH281806 9.639 0.012 0.861 -0.3571 0.1604 0.5261 3636TIP3 H181807 9.640 12.103 0.771 -1.0597 -1.9664 1.2145 3636TIP3 H281808 9.646 0.107 0.853 2.1587 -0.0948 -1.6487 3637TIP3 OH281809 2.691 2.741 14.412 0.1012 0.2128 -0.0982 3637TIP3 H181810 2.657 2.823 14.374 -0.7748 -0.8912 -1.8368 3637TIP3 H281811 2.653 2.738 14.500 -1.9657 0.4937 -0.9030 3638TIP3 OH281812 10.013 7.252 2.225 0.7477 -0.6128 -0.1686 3638TIP3 H181813 9.939 7.209 2.268 0.6001 0.6087 0.8586 3638TIP3 H281814 10.082 7.253 2.291 1.4814 -1.1544 -0.9034 3639TIP3 OH281815 0.743 10.706 1.640 -0.1598 -0.4612 -0.4026 3639TIP3 H181816 0.829 10.722 1.600 -0.4045 1.7516 -0.1645 3639TIP3 H281817 0.680 10.737 1.574 -0.6835 -0.0814 0.2669 3640TIP3 OH281818 1.009 7.819 2.850 -0.7547 0.4527 -0.0657 3640TIP3 H181819 1.059 7.894 2.819 -0.2406 0.3982 0.6212 3640TIP3 H281820 1.062 7.743 2.826 -1.5148 0.2621 -1.2192 3641TIP3 OH281821 7.335 2.217 12.709 0.3460 0.0821 -0.1359 3641TIP3 H181822 7.394 2.174 12.770 0.9046 0.4896 -0.3755 3641TIP3 H281823 7.383 2.219 12.626 -0.0673 0.2803 -0.3770 3642TIP3 OH281824 11.310 2.558 2.905 0.5886 0.0804 0.2305 3642TIP3 H181825 11.386 2.613 2.886 1.7622 -0.9716 1.6809 3642TIP3 H281826 11.332 2.473 2.867 -0.6532 0.2019 -0.8475 3643TIP3 OH281827 2.592 3.086 15.022 0.3171 -0.4020 0.4504 3643TIP3 H181828 2.667 3.105 14.965 1.7707 0.9029 2.6376 3643TIP3 H281829 2.609 2.997 15.053 -0.3820 -1.0472 -0.9207 3644TIP3 OH281830 3.090 5.991 10.474 0.2211 0.0227 -0.2202 3644TIP3 H181831 3.106 6.064 10.534 1.0967 1.4521 -2.0870 3644TIP3 H281832 2.997 5.996 10.454 -0.0266 -0.3137 0.7785 3645TIP3 OH281833 0.286 2.082 14.560 -0.0985 -0.3793 -0.4026 3645TIP3 H181834 0.207 2.123 14.524 -1.0409 -1.7474 0.0571 3645TIP3 H281835 0.347 2.081 14.486 -1.4502 -1.7195 -1.5689 3646TIP3 OH281836 11.553 4.274 2.535 0.2162 -0.2139 -0.2152 3646TIP3 H181837 11.584 4.324 2.459 -2.8792 -0.5179 -1.8308 3646TIP3 H281838 11.544 4.338 2.605 -0.8530 0.9677 -1.3854 3647TIP3 OH281839 9.699 5.174 10.230 -0.0736 0.8962 0.5880 3647TIP3 H181840 9.643 5.127 10.168 0.9411 0.8076 -0.3014 3647TIP3 H281841 9.687 5.266 10.209 0.1276 0.8766 0.3860 3648TIP3 OH281842 2.694 2.309 14.965 -0.3742 -0.0533 0.3573 3648TIP3 H181843 2.617 2.360 14.989 -0.5217 -0.4183 0.6646 3648TIP3 H281844 2.762 2.375 14.948 -0.2813 0.2166 1.7097 3649TIP3 OH281845 2.994 9.352 2.088 0.0854 0.0106 -0.2672 3649TIP3 H181846 3.050 9.276 2.101 -0.1187 -0.7504 -3.1259 3649TIP3 H281847 3.044 9.409 2.030 -1.2379 0.2940 -1.1790 3650TIP3 OH281848 9.789 0.950 3.611 -0.3613 0.1785 -0.3146 3650TIP3 H181849 9.748 0.933 3.526 -0.2601 -0.5892 -0.2135 3650TIP3 H281850 9.733 0.905 3.674 1.0981 -1.6375 -0.2574 3651TIP3 OH281851 1.244 6.876 1.564 -0.2278 0.2076 0.6156 3651TIP3 H181852 1.187 6.933 1.616 -2.0994 -1.4961 0.5400 3651TIP3 H281853 1.200 6.868 1.480 0.2347 -0.9856 0.4735 3652TIP3 OH281854 3.520 4.888 15.088 -0.3050 -0.0394 -0.3610 3652TIP3 H181855 3.523 4.835 15.167 -2.9499 -0.2539 -0.3286 3652TIP3 H281856 3.500 4.826 15.017 -1.7512 0.6185 -0.5727 3653TIP3 OH281857 9.210 9.095 14.464 0.2936 -0.4801 0.1043 3653TIP3 H181858 9.146 9.163 14.481 -0.0758 -0.9415 0.5811 3653TIP3 H281859 9.184 9.057 14.380 -1.1157 -1.8271 1.0925 3654TIP3 OH281860 1.409 5.767 2.963 0.0056 -0.7068 0.4898 3654TIP3 H181861 1.382 5.708 2.892 -0.9306 1.6429 -1.2497 3654TIP3 H281862 1.486 5.724 3.001 -0.8702 -3.2169 -0.3635 3655TIP3 OH281863 0.472 5.602 11.909 -0.0956 0.1265 -0.0615 3655TIP3 H181864 0.377 5.594 11.923 0.1185 0.1408 1.5341 3655TIP3 H281865 0.483 5.689 11.872 -0.5453 1.0041 1.7423 3656TIP3 OH281866 3.933 9.182 13.254 -0.0756 -0.2192 0.2722 3656TIP3 H181867 3.867 9.122 13.221 1.6502 -0.6630 -2.6855 3656TIP3 H281868 3.885 9.261 13.277 -1.8743 -1.2883 0.3646 3657TIP3 OH281869 10.902 6.990 13.640 1.0008 0.2619 -0.2189 3657TIP3 H181870 10.807 6.988 13.634 0.9723 -1.5877 0.3801 3657TIP3 H281871 10.931 7.023 13.554 -0.1288 -0.7663 -1.0145 3658TIP3 OH281872 2.588 0.008 5.841 0.2167 0.5377 0.0919 3658TIP3 H181873 2.558 12.088 5.762 -0.9509 2.1909 -0.4398 3658TIP3 H281874 2.592 12.063 5.907 -1.1181 -0.4412 -0.8039 3659TIP3 OH281875 6.510 10.712 15.150 0.0468 -0.1254 -0.1630 3659TIP3 H181876 6.455 10.654 15.203 0.2700 -0.2297 -0.0412 3659TIP3 H281877 6.488 10.690 15.060 -0.4291 0.1397 -0.1173 3660TIP3 OH281878 10.899 9.378 10.071 0.6568 -0.0101 0.1755 3660TIP3 H181879 10.913 9.339 9.985 -1.3555 -1.5504 0.4685 3660TIP3 H281880 10.868 9.466 10.052 0.9094 -0.0930 -0.6737 3661TIP3 OH281881 6.323 7.899 13.727 0.4287 -0.2033 -0.5414 3661TIP3 H181882 6.270 7.945 13.792 0.5689 -1.3145 0.3916 3661TIP3 H281883 6.275 7.910 13.645 1.0691 2.5758 -0.6147 3662TIP3 OH281884 6.243 10.984 4.962 -0.3855 -0.2505 -0.0487 3662TIP3 H181885 6.224 10.893 4.938 0.9509 -0.6886 0.5014 3662TIP3 H281886 6.337 10.986 4.975 -0.6453 0.7054 2.0830 3663TIP3 OH281887 1.663 11.211 15.053 -0.5113 0.0310 -0.4712 3663TIP3 H181888 1.736 11.271 15.037 0.0615 -0.9409 -1.6355 3663TIP3 H281889 1.657 11.207 15.149 2.3065 -1.3958 -0.2370 3664TIP3 OH281890 1.444 1.300 13.060 0.2956 -0.2689 0.0048 3664TIP3 H181891 1.520 1.270 13.110 0.3646 -0.0913 0.0058 3664TIP3 H281892 1.479 1.365 12.999 0.0387 0.3195 0.4772 3665TIP3 OH281893 10.083 9.021 1.257 -0.0380 -0.1401 -0.2383 3665TIP3 H181894 10.056 9.083 1.325 -1.3694 -1.0313 0.1043 3665TIP3 H281895 10.011 9.023 1.193 -0.2203 -1.4542 -0.1086 3666TIP3 OH281896 7.938 1.454 13.706 0.4772 0.5775 0.0639 3666TIP3 H181897 7.900 1.518 13.646 -1.7944 0.0629 0.8701 3666TIP3 H281898 7.956 1.378 13.651 -1.3551 0.2002 -0.0837 3667TIP3 OH281899 8.884 1.834 9.524 0.2878 0.4753 -0.0184 3667TIP3 H181900 8.895 1.739 9.521 0.0381 0.4429 0.0793 3667TIP3 H281901 8.790 1.847 9.529 0.1920 0.7765 -1.8610 3668TIP3 OH281902 3.730 9.889 11.661 -0.0834 0.0024 -0.6054 3668TIP3 H181903 3.797 9.946 11.698 1.1216 0.3433 -3.0842 3668TIP3 H281904 3.725 9.815 11.721 1.5458 0.6223 0.3543 3669TIP3 OH281905 8.752 9.968 3.696 -0.5346 0.0357 0.3434 3669TIP3 H181906 8.769 10.002 3.608 -1.0331 1.3315 0.7255 3669TIP3 H281907 8.659 9.984 3.711 -0.7974 -1.4896 0.5808 3670TIP3 OH281908 11.010 7.550 2.709 0.6120 -0.2330 -0.2109 3670TIP3 H181909 11.006 7.454 2.705 -0.4243 -0.2353 0.5502 3670TIP3 H281910 10.924 7.579 2.681 0.3620 0.4067 1.1315 3671TIP3 OH281911 2.497 9.178 5.789 0.2558 -0.3338 0.2502 3671TIP3 H181912 2.480 9.116 5.719 -0.4037 -0.2246 0.3109 3671TIP3 H281913 2.586 9.157 5.818 -0.9051 -3.1901 2.2002 3672TIP3 OH281914 5.354 10.374 9.920 -0.1492 -0.1968 -0.7669 3672TIP3 H181915 5.292 10.373 9.848 -2.6069 -3.9794 1.0594 3672TIP3 H281916 5.421 10.310 9.895 -0.5727 -0.9286 -0.0579 3673TIP3 OH281917 6.168 0.287 11.076 -0.4922 -1.2257 -0.2333 3673TIP3 H181918 6.177 0.323 11.164 -2.6880 0.2036 -0.5331 3673TIP3 H281919 6.223 0.208 11.077 -1.2876 -1.8538 2.7528 3674TIP3 OH281920 0.679 6.422 4.917 -0.0311 0.1298 0.3581 3674TIP3 H181921 0.597 6.393 4.878 -0.3012 0.1088 0.9411 3674TIP3 H281922 0.722 6.341 4.946 -0.3975 0.2437 1.2209 3675TIP3 OH281923 9.673 10.927 3.665 0.1773 -0.5064 -0.1731 3675TIP3 H181924 9.688 10.973 3.582 0.3528 -0.8736 -0.3454 3675TIP3 H281925 9.745 10.865 3.672 1.6514 1.2649 1.5043 3676TIP3 OH281926 9.670 4.707 13.624 -0.0208 -0.1383 -0.5465 3676TIP3 H181927 9.656 4.655 13.703 1.2329 1.2665 0.6473 3676TIP3 H281928 9.582 4.719 13.588 -1.1050 1.8527 2.3996 3677TIP3 OH281929 0.668 11.442 13.639 0.0645 -0.1547 0.4073 3677TIP3 H181930 0.721 11.486 13.572 0.2295 0.2402 0.7922 3677TIP3 H281931 0.720 11.366 13.664 0.2617 0.0025 0.4837 3678TIP3 OH281932 8.031 10.947 1.809 0.2231 0.3132 -0.6100 3678TIP3 H181933 8.107 10.908 1.852 -0.4493 1.5183 1.8794 3678TIP3 H281934 8.039 11.041 1.827 0.0170 0.9595 -3.4837 3679TIP3 OH281935 6.811 3.982 2.432 -0.3156 -0.1768 -0.0586 3679TIP3 H181936 6.877 3.920 2.400 -1.6150 -0.9216 -1.3821 3679TIP3 H281937 6.843 4.068 2.402 0.9956 -0.2828 0.9474 3680TIP3 OH281938 1.868 9.170 9.451 0.0593 0.8357 -0.0606 3680TIP3 H181939 1.850 9.118 9.529 -0.0371 1.2799 0.2154 3680TIP3 H281940 1.837 9.116 9.378 -2.7958 1.6833 0.3929 3681TIP3 OH281941 9.249 4.932 10.801 0.2184 0.7055 0.1141 3681TIP3 H181942 9.242 4.990 10.724 -2.1113 -0.7102 -0.8600 3681TIP3 H281943 9.223 4.846 10.768 2.6832 -0.7666 1.7396 3682TIP3 OH281944 6.539 6.133 5.471 0.4321 0.0700 0.4143 3682TIP3 H181945 6.472 6.201 5.480 0.4589 0.2505 -0.6128 3682TIP3 H281946 6.607 6.158 5.534 -0.4619 -0.1374 1.4927 3683TIP3 OH281947 0.044 5.805 0.941 0.1168 0.1418 0.0391 3683TIP3 H181948 12.078 5.826 0.966 0.1857 0.6567 -0.1352 3683TIP3 H281949 0.082 5.767 1.020 -0.6128 -1.2451 -0.2501 3684TIP3 OH281950 3.462 1.628 14.138 -0.2583 0.1674 0.1973 3684TIP3 H181951 3.479 1.720 14.162 -0.5021 0.9565 -2.3180 3684TIP3 H281952 3.368 1.625 14.119 -0.1229 -0.4134 -0.4249 3685TIP3 OH281953 6.483 9.635 3.627 -0.4082 -0.1774 -0.0971 3685TIP3 H181954 6.550 9.700 3.608 -0.7720 -0.0154 -0.9071 3685TIP3 H281955 6.528 9.551 3.622 0.0072 -0.0108 0.6902 3686TIP3 OH281956 2.195 5.920 14.713 -0.5988 0.3730 0.1356 3686TIP3 H181957 2.217 5.884 14.628 -0.6442 -1.3676 0.8227 3686TIP3 H281958 2.174 6.012 14.696 -0.2435 0.1490 -1.6504 3687TIP3 OH281959 5.306 7.192 11.883 -0.5936 -0.1241 0.0019 3687TIP3 H181960 5.248 7.159 11.951 1.2888 -0.5710 1.4999 3687TIP3 H281961 5.253 7.256 11.834 -1.6075 1.4153 2.8914 3688TIP3 OH281962 4.994 3.540 4.610 0.2008 -0.0332 -0.0240 3688TIP3 H181963 4.906 3.516 4.583 0.4849 1.1026 -2.1833 3688TIP3 H281964 5.039 3.456 4.623 -1.0984 -0.6204 0.9534 3689TIP3 OH281965 6.160 2.637 12.712 -0.3690 -0.9472 0.1520 3689TIP3 H181966 6.165 2.697 12.786 -1.7063 -1.4367 0.6751 3689TIP3 H281967 6.166 2.693 12.635 0.5234 -0.3810 0.6224 3690TIP3 OH281968 3.650 11.098 15.067 -0.1011 0.0207 -0.0439 3690TIP3 H181969 3.663 11.174 15.011 -1.4410 -0.3991 -0.9873 3690TIP3 H281970 3.730 11.091 15.118 0.7832 0.9744 -1.2590 3691TIP3 OH281971 2.130 2.723 15.275 -0.1299 -0.0917 0.1099 3691TIP3 H181972 2.167 2.783 15.340 -0.2047 -1.2648 1.2919 3691TIP3 H281973 2.140 2.768 15.191 0.2953 1.3169 0.8938 3692TIP3 OH281974 9.210 3.275 0.292 -0.4951 0.2726 0.4224 3692TIP3 H181975 9.166 3.213 0.234 0.2025 -0.0871 0.2631 3692TIP3 H281976 9.140 3.316 0.341 -0.8796 -2.1903 2.0859 3693TIP3 OH281977 3.412 5.980 11.242 -0.4594 0.4570 -0.5242 3693TIP3 H181978 3.381 6.070 11.226 2.5039 1.7635 0.4228 3693TIP3 H281979 3.487 5.970 11.184 1.5302 0.0245 1.9692 3694TIP3 OH281980 3.918 11.390 4.321 -0.3407 -0.2443 -0.1871 3694TIP3 H181981 3.844 11.383 4.381 0.6658 3.0542 1.7163 3694TIP3 H281982 3.887 11.448 4.251 -0.0366 -0.0879 -0.1941 3695TIP3 OH281983 1.646 8.215 11.056 0.0737 -0.0999 0.9123 3695TIP3 H181984 1.680 8.145 10.999 -0.9534 0.9048 -1.0306 3695TIP3 H281985 1.682 8.295 11.018 -1.1384 0.6522 1.3233 3696TIP3 OH281986 4.393 11.098 0.999 0.1292 -0.1411 0.0957 3696TIP3 H181987 4.414 11.081 0.907 -0.0165 -1.2376 0.2489 3696TIP3 H281988 4.443 11.176 1.021 -0.4676 0.6121 -1.1347 3697TIP3 OH281989 9.961 3.168 10.909 0.1760 0.3589 -0.3593 3697TIP3 H181990 10.034 3.149 10.850 -0.5280 0.7320 -1.3816 3697TIP3 H281991 9.978 3.257 10.940 -1.3666 1.7125 -3.0328 3698TIP3 OH281992 11.277 4.953 5.285 0.7363 0.3371 0.4130 3698TIP3 H181993 11.211 4.988 5.225 1.9901 0.4617 -0.9543 3698TIP3 H281994 11.333 5.028 5.305 1.7703 -0.2329 -0.2625 3699TIP3 OH281995 4.139 1.473 4.041 -0.0560 0.0280 -0.0532 3699TIP3 H181996 4.121 1.566 4.025 -0.8084 0.0990 1.1003 3699TIP3 H281997 4.055 1.430 4.029 0.3191 -0.5393 -0.7139 3700TIP3 OH281998 10.451 10.214 11.596 0.4373 0.1180 0.5655 3700TIP3 H181999 10.478 10.122 11.598 1.5481 0.4235 -0.0894 3700TIP3 H282000 10.376 10.217 11.655 0.4404 -1.1907 0.6757 3701TIP3 OH282001 7.982 2.695 10.404 -0.4746 -0.0603 -0.5100 3701TIP3 H182002 8.044 2.634 10.443 -0.2499 1.0897 0.9857 3701TIP3 H282003 7.982 2.672 10.311 1.9152 -0.3200 -0.5104 3702TIP3 OH282004 0.506 7.080 14.329 -0.6937 -0.2049 -0.0840 3702TIP3 H182005 0.447 7.152 14.308 -0.3107 -0.1281 -0.9405 3702TIP3 H282006 0.546 7.056 14.245 -0.3667 -1.0135 0.2883 3703TIP3 OH282007 0.941 0.140 10.529 -0.3359 0.3118 0.4504 3703TIP3 H182008 0.959 0.119 10.620 -0.3234 0.7721 0.5567 3703TIP3 H282009 0.986 0.223 10.513 -0.3028 0.2160 0.0144 3704TIP3 OH282010 1.800 6.625 0.967 0.6819 -0.3083 -0.0852 3704TIP3 H182011 1.861 6.563 1.008 -1.2062 -1.4552 1.1567 3704TIP3 H282012 1.812 6.706 1.016 -0.2818 -1.1674 1.6843 3705TIP3 OH282013 9.497 1.742 2.459 -0.9734 -0.4049 0.0130 3705TIP3 H182014 9.456 1.691 2.528 -0.4236 -0.1998 0.4998 3705TIP3 H282015 9.579 1.774 2.498 -0.2839 -0.9131 -0.9618 3706TIP3 OH282016 7.094 1.200 14.180 -0.3238 0.0182 -0.5090 3706TIP3 H182017 7.157 1.260 14.140 -1.2553 0.5947 -1.1790 3706TIP3 H282018 7.133 1.175 14.264 0.7573 0.3872 -0.8908 3707TIP3 OH282019 7.440 0.114 14.305 -0.1231 0.0518 0.3257 3707TIP3 H182020 7.482 0.120 14.219 1.3673 -0.2566 1.0077 3707TIP3 H282021 7.455 0.199 14.345 -0.9716 0.2548 0.2169 3708TIP3 OH282022 1.614 4.154 11.409 0.3996 -0.0027 -0.2699 3708TIP3 H182023 1.680 4.115 11.351 -0.0317 -0.9473 -0.1446 3708TIP3 H282024 1.539 4.094 11.404 0.0114 0.3988 0.5438 3709TIP3 OH282025 3.659 3.640 2.228 0.8581 0.0935 -0.8176 3709TIP3 H182026 3.660 3.640 2.132 0.1235 -1.0955 -0.8408 3709TIP3 H282027 3.741 3.596 2.253 1.6798 1.5375 -0.8534 3710TIP3 OH282028 9.957 4.737 12.770 -0.3289 0.2790 0.0057 3710TIP3 H182029 9.992 4.657 12.809 -0.4830 0.4792 0.5718 3710TIP3 H282030 9.870 4.746 12.810 -2.1280 -1.5058 -3.1082 3711TIP3 OH282031 10.932 1.324 9.963 0.1763 -0.3239 0.0567 3711TIP3 H182032 10.891 1.263 9.901 0.9062 -0.7809 0.0180 3711TIP3 H282033 10.863 1.388 9.983 -1.2642 -2.2624 1.6216 3712TIP3 OH282034 4.317 8.635 0.001 -0.0027 -0.0294 -0.1581 3712TIP3 H182035 4.296 8.713 15.412 2.2006 0.5082 -0.3542 3712TIP3 H282036 4.334 8.568 15.396 -0.2036 -0.2136 -0.0259 3713TIP3 OH282037 6.254 7.871 10.550 0.1738 -0.9260 0.0156 3713TIP3 H182038 6.169 7.827 10.552 0.8090 -2.2215 -0.4776 3713TIP3 H282039 6.316 7.801 10.530 1.0366 0.4721 -2.5875 3714TIP3 OH282040 10.479 7.446 4.042 0.6266 -0.3699 1.1804 3714TIP3 H182041 10.542 7.477 3.978 -0.3562 -0.7528 -0.0228 3714TIP3 H282042 10.438 7.526 4.076 -1.1438 -0.1948 -1.1190 3715TIP3 OH282043 9.164 3.591 12.770 0.2675 0.3346 0.5880 3715TIP3 H182044 9.140 3.683 12.755 -2.9913 0.0397 2.8896 3715TIP3 H282045 9.103 3.541 12.716 -0.1021 -0.4712 1.7099 3716TIP3 OH282046 11.006 6.934 1.160 1.0697 -0.0787 -0.0074 3716TIP3 H182047 11.072 6.893 1.215 1.9721 -2.5819 -2.6817 3716TIP3 H282048 11.051 7.009 1.121 1.6191 -0.4256 -0.0611 3717TIP3 OH282049 10.244 9.745 3.837 0.2827 -0.3023 0.0309 3717TIP3 H182050 10.158 9.724 3.800 0.5265 1.4262 -1.6844 3717TIP3 H282051 10.225 9.786 3.921 -0.4806 -1.2802 0.3500 3718TIP3 OH282052 2.123 3.522 12.530 -0.3267 -0.1748 -0.1384 3718TIP3 H182053 2.042 3.475 12.549 -0.2505 0.0876 0.8804 3718TIP3 H282054 2.134 3.514 12.435 -1.9964 0.5268 -0.4089 3719TIP3 OH282055 1.787 1.299 1.250 1.0721 0.3712 -0.3957 3719TIP3 H182056 1.835 1.265 1.326 0.0743 -0.2095 -0.0084 3719TIP3 H282057 1.762 1.388 1.276 -2.9388 -1.1199 1.8462 3720TIP3 OH282058 1.452 1.185 1.843 0.0034 0.3296 0.0793 3720TIP3 H182059 1.387 1.239 1.887 0.3907 0.2455 0.7713 3720TIP3 H282060 1.499 1.246 1.785 -0.1554 0.5498 0.1816 3721TIP3 OH282061 12.062 2.624 12.264 0.3321 0.2002 -0.1519 3721TIP3 H182062 12.118 2.551 12.288 -0.7936 -0.9113 -0.8296 3721TIP3 H282063 11.994 2.586 12.209 -1.4442 1.3794 1.1082 3722TIP3 OH282064 3.591 10.657 14.015 0.7721 0.7350 -0.2757 3722TIP3 H182065 3.523 10.651 13.947 2.2405 -0.3529 -1.7304 3722TIP3 H282066 3.570 10.586 14.076 1.8050 -1.0838 -1.9324 3723TIP3 OH282067 2.152 7.104 3.682 0.5088 -0.2097 -0.2306 3723TIP3 H182068 2.118 7.019 3.712 0.4160 0.1344 0.6669 3723TIP3 H282069 2.081 7.165 3.700 0.3785 -0.0105 -1.3452 3724TIP3 OH282070 3.530 2.332 1.198 -0.1264 -0.0739 -0.3591 3724TIP3 H182071 3.509 2.340 1.291 1.1649 0.3074 -0.0712 3724TIP3 H282072 3.577 2.249 1.191 -1.9461 -1.0927 -1.0441 3725TIP3 OH282073 6.078 1.370 3.510 0.0056 0.2279 0.5548 3725TIP3 H182074 6.171 1.363 3.529 -0.0766 0.7082 1.1556 3725TIP3 H282075 6.061 1.300 3.446 0.5606 -0.5286 1.2172 3726TIP3 OH282076 9.222 0.496 13.273 0.5408 0.1764 0.2728 3726TIP3 H182077 9.167 0.574 13.265 1.6768 0.8683 -1.3549 3726TIP3 H282078 9.300 0.526 13.320 0.2920 -0.3814 1.0567 3727TIP3 OH282079 1.991 6.659 12.807 -0.1924 0.1389 -0.2277 3727TIP3 H182080 2.079 6.621 12.815 -0.1966 0.4724 1.8598 3727TIP3 H282081 1.933 6.583 12.806 0.0455 -0.0430 -0.3945 3728TIP3 OH282082 3.143 0.283 12.183 -0.3176 0.3274 -0.2770 3728TIP3 H182083 3.210 0.252 12.245 0.9623 1.0216 -1.2616 3728TIP3 H282084 3.086 0.208 12.170 0.2370 -0.2769 0.6261 3729TIP3 OH282085 5.906 1.819 10.177 0.9734 -0.1215 0.1649 3729TIP3 H182086 5.850 1.846 10.104 -0.7563 -0.4751 1.3144 3729TIP3 H282087 5.964 1.894 10.191 0.4116 0.4920 -0.6827 3730TIP3 OH282088 12.106 6.642 14.966 -0.5502 -0.1856 0.0270 3730TIP3 H182089 12.022 6.679 14.995 0.6566 1.6232 1.4421 3730TIP3 H282090 12.122 6.683 14.881 -1.2678 -0.8680 -0.4552 3731TIP3 OH282091 7.656 0.454 15.328 -0.0267 0.2599 0.4742 3731TIP3 H182092 7.745 0.421 15.338 0.8477 1.9824 -1.0120 3731TIP3 H282093 7.628 0.420 15.243 -0.3974 0.5248 0.4883 3732TIP3 OH282094 9.961 11.896 10.155 0.1585 -0.1262 0.1841 3732TIP3 H182095 9.907 11.830 10.199 0.1494 0.5496 1.2161 3732TIP3 H282096 9.919 11.908 10.070 0.2127 -1.5094 -0.0676 3733TIP3 OH282097 0.679 11.125 11.217 0.4433 0.4850 0.3563 3733TIP3 H182098 0.640 11.207 11.188 -2.3519 -0.9138 -0.1377 3733TIP3 H282099 0.633 11.103 11.297 -0.3501 -1.5713 -0.5940 3734TIP3 OH282100 9.181 2.209 0.194 0.4338 0.2089 0.0188 3734TIP3 H182101 9.211 2.259 0.271 0.8116 0.8824 -0.5560 3734TIP3 H282102 9.260 2.165 0.163 0.2301 -0.2592 0.1466 3735TIP3 OH282103 0.138 1.840 11.034 -0.2845 -0.2939 -1.2838 3735TIP3 H182104 0.230 1.818 11.018 -0.1910 -1.9334 1.0416 3735TIP3 H282105 0.090 1.790 10.968 0.4555 1.0302 -2.9027 3736TIP3 OH282106 9.093 11.260 11.205 0.2981 0.5002 0.2145 3736TIP3 H182107 9.023 11.310 11.247 0.0094 1.9122 -1.8017 3736TIP3 H282108 9.174 11.301 11.238 0.0695 2.3053 -1.2805 3737TIP3 OH282109 2.611 7.093 1.543 -0.3789 0.7219 0.5736 3737TIP3 H182110 2.675 7.070 1.477 -0.7316 0.4086 0.3367 3737TIP3 H282111 2.659 7.147 1.606 0.3821 -0.3797 0.9602 3738TIP3 OH282112 11.157 12.061 2.519 0.2897 0.5430 -0.2388 3738TIP3 H182113 11.185 11.998 2.585 -2.0333 -1.6960 -1.2029 3738TIP3 H282114 11.103 0.000 2.567 1.4146 0.9750 0.4942 3739TIP3 OH282115 3.733 2.611 3.067 -0.2857 0.0695 -0.0751 3739TIP3 H182116 3.728 2.574 3.154 1.0630 -0.1196 -0.0573 3739TIP3 H282117 3.766 2.540 3.012 3.6993 1.4269 0.2056 3740TIP3 OH282118 5.600 2.476 11.330 -0.2500 -0.0934 0.1781 3740TIP3 H182119 5.560 2.559 11.358 -0.2032 -0.3442 1.0323 3740TIP3 H282120 5.691 2.483 11.360 -0.1905 -0.3611 0.0564 3741TIP3 OH282121 4.684 5.069 0.027 -0.1698 0.5206 -0.3294 3741TIP3 H182122 4.647 5.104 15.406 -0.6665 0.3239 -0.1938 3741TIP3 H282123 4.672 4.974 0.020 1.5670 0.3119 -0.8855 3742TIP3 OH282124 4.812 10.578 13.682 0.3771 0.4252 0.4417 3742TIP3 H182125 4.810 10.656 13.738 -2.1977 1.2069 -0.5967 3742TIP3 H282126 4.899 10.581 13.641 0.5251 2.5151 0.7617 3743TIP3 OH282127 9.266 3.692 10.674 -0.2778 0.0603 -0.4987 3743TIP3 H182128 9.308 3.752 10.735 -0.2357 0.0997 -0.5682 3743TIP3 H282129 9.319 3.696 10.594 1.3794 -2.1199 0.3844 3744TIP3 OH282130 11.804 11.656 2.401 -0.0421 -0.0477 0.5953 3744TIP3 H182131 11.717 11.644 2.439 -0.5809 1.3093 -0.1150 3744TIP3 H282132 11.790 11.715 2.327 1.8377 2.7369 2.2383 3745TIP3 OH282133 10.262 9.685 13.696 0.4895 0.3153 0.6858 3745TIP3 H182134 10.279 9.760 13.640 1.6768 -0.3522 0.1164 3745TIP3 H282135 10.184 9.709 13.746 -1.0939 0.6494 -1.7780 3746TIP3 OH282136 3.611 11.357 10.162 -0.2134 0.2588 -0.3659 3746TIP3 H182137 3.618 11.378 10.255 0.2092 -2.5154 0.2976 3746TIP3 H282138 3.524 11.387 10.137 -0.6678 0.2383 1.1285 3747TIP3 OH282139 1.727 3.219 14.552 -0.0386 -0.2276 0.0589 3747TIP3 H182140 1.803 3.167 14.526 1.4701 2.3658 -1.1209 3747TIP3 H282141 1.678 3.232 14.471 0.2905 1.1903 0.0733 3748TIP3 OH282142 7.673 10.630 4.387 0.0519 0.4732 -0.5658 3748TIP3 H182143 7.643 10.711 4.427 0.2314 -1.1719 3.3164 3748TIP3 H282144 7.596 10.593 4.344 -1.0864 0.8621 1.0543 3749TIP3 OH282145 5.798 4.135 11.963 -0.8073 -0.7575 0.1109 3749TIP3 H182146 5.716 4.158 12.007 -0.5370 0.3725 0.0539 3749TIP3 H282147 5.775 4.128 11.870 -0.9265 -0.8721 0.1497 3750TIP3 OH282148 11.956 10.714 9.566 0.3169 -0.4066 0.0021 3750TIP3 H182149 12.047 10.714 9.538 0.6023 -0.5719 0.8892 3750TIP3 H282150 11.914 10.645 9.514 0.3711 0.5501 -1.3641 3751TIP3 OH282151 11.303 8.906 14.077 0.0878 0.7316 0.3961 3751TIP3 H182152 11.232 8.906 14.013 0.8964 -1.3687 -0.5945 3751TIP3 H282153 11.262 8.877 14.159 -0.5138 1.2483 0.2843 3752TIP3 OH282154 1.316 0.872 15.385 0.2048 0.0374 0.5071 3752TIP3 H182155 1.374 0.806 15.422 -1.2089 -0.2304 2.3905 3752TIP3 H282156 1.237 0.868 15.439 -1.1297 1.1697 -1.2457 3753TIP3 OH282157 3.984 10.462 12.727 0.2568 -0.2893 0.1304 3753TIP3 H182158 3.935 10.513 12.792 0.0539 -2.0038 1.3923 3753TIP3 H282159 3.926 10.458 12.651 -0.3381 0.1295 0.5499 3754TIP3 OH282160 0.160 11.465 4.128 0.8631 0.0139 0.1817 3754TIP3 H182161 0.246 11.445 4.166 -0.0049 -0.3118 2.0832 3754TIP3 H282162 0.097 11.441 4.196 -0.7992 -0.3965 -1.4158 3755TIP3 OH282163 4.113 11.862 12.356 -0.1763 0.0865 0.3821 3755TIP3 H182164 4.062 11.847 12.277 1.6294 0.9156 -1.0099 3755TIP3 H282165 4.065 11.930 12.404 0.7197 2.6096 -2.0434 3756TIP3 OH282166 10.493 9.279 12.198 0.0211 -0.1503 0.2007 3756TIP3 H182167 10.540 9.203 12.233 2.1186 0.9369 -0.1352 3756TIP3 H282168 10.542 9.354 12.229 -1.4873 1.0726 -0.2435 3757TIP3 OH282169 0.988 4.678 12.981 -0.3937 -0.2806 -0.7812 3757TIP3 H182170 1.083 4.685 12.975 -0.2085 0.8623 1.9827 3757TIP3 H282171 0.956 4.721 12.901 1.3815 -0.7249 -1.7801 3758TIP3 OH282172 2.523 2.424 11.553 0.4819 -0.3438 -0.1568 3758TIP3 H182173 2.550 2.488 11.619 -1.2140 1.0833 -0.7607 3758TIP3 H282174 2.599 2.414 11.497 1.6251 -0.8277 1.3987 3759TIP3 OH282175 2.592 0.357 14.788 -0.4861 0.4011 -0.6818 3759TIP3 H182176 2.671 0.319 14.827 -0.4047 0.5599 -0.6922 3759TIP3 H282177 2.525 0.344 14.855 -0.8037 -1.0461 -1.2446 3760TIP3 OH282178 4.898 3.311 12.710 -0.1716 0.5756 0.4024 3760TIP3 H182179 4.955 3.282 12.782 -0.2965 1.0474 0.6959 3760TIP3 H282180 4.911 3.405 12.705 3.3716 0.1547 -3.2530 3761TIP3 OH282181 3.843 0.713 1.607 0.3966 -0.2381 0.3270 3761TIP3 H182182 3.897 0.742 1.680 0.0845 0.3538 0.3320 3761TIP3 H282183 3.867 0.771 1.534 0.2101 -0.3706 0.1562 3762TIP3 OH282184 1.558 8.069 12.389 -0.0602 0.2816 -0.2273 3762TIP3 H182185 1.504 8.121 12.330 1.5304 0.5953 -1.4758 3762TIP3 H282186 1.635 8.123 12.405 -0.9552 0.7829 3.2584 3763TIP3 OH282187 8.629 4.790 13.800 -1.1509 -0.0370 -0.2115 3763TIP3 H182188 8.544 4.750 13.785 -0.5447 -0.9416 -1.4348 3763TIP3 H282189 8.681 4.765 13.724 0.7002 -0.8493 1.2376 3764TIP3 OH282190 7.884 7.638 10.607 0.2614 -0.6135 0.2529 3764TIP3 H182191 7.965 7.615 10.652 -0.3462 -0.9944 1.1724 3764TIP3 H282192 7.873 7.732 10.625 -0.0913 -0.8111 1.0928 3765TIP3 OH282193 4.075 2.072 13.751 0.0043 0.1461 0.0209 3765TIP3 H182194 4.102 2.131 13.821 1.4050 -0.9267 0.4489 3765TIP3 H282195 4.158 2.036 13.717 -0.7748 -1.7323 -0.0411 3766TIP3 OH282196 6.795 11.899 9.957 0.0879 -0.2417 0.7092 3766TIP3 H182197 6.861 11.881 9.890 0.8423 0.4503 1.2528 3766TIP3 H282198 6.779 11.993 9.951 -0.9440 -0.4175 0.5131 3767TIP3 OH282199 10.756 6.389 1.100 -0.2691 -0.4626 0.6597 3767TIP3 H182200 10.792 6.308 1.136 -0.7597 -1.0843 -0.2119 3767TIP3 H282201 10.664 6.369 1.083 -0.7701 0.7396 1.7689 3768TIP3 OH282202 11.467 7.209 0.441 0.0786 0.1336 0.4172 3768TIP3 H182203 11.486 7.161 0.521 1.4249 0.9697 0.6455 3768TIP3 H282204 11.475 7.144 0.371 0.9665 -0.1888 0.8001 3769TIP3 OH282205 8.934 7.944 15.328 -0.4855 -0.1145 -0.4390 3769TIP3 H182206 8.999 7.960 15.396 -0.4196 0.0062 -0.5309 3769TIP3 H282207 8.850 7.963 15.370 -0.4832 -0.5026 -0.2466 3770TIP3 OH282208 9.653 6.398 0.764 -0.0193 -0.0204 0.2613 3770TIP3 H182209 9.605 6.447 0.697 0.3658 0.7645 0.5511 3770TIP3 H282210 9.679 6.317 0.720 -1.4509 -0.3862 0.0404 3771TIP3 OH282211 10.835 1.758 9.848 0.5365 -0.0654 -0.1019 3771TIP3 H182212 10.835 1.731 9.756 -0.3688 1.2264 -0.5069 3771TIP3 H282213 10.927 1.761 9.872 0.7445 -1.3930 -0.6625 3772TIP3 OH282214 2.688 3.872 4.211 -0.2316 0.0667 -0.1448 3772TIP3 H182215 2.643 3.941 4.163 1.7251 1.4169 -0.1137 3772TIP3 H282216 2.780 3.883 4.189 0.1948 -2.3204 0.1660 3773TIP3 OH282217 2.984 2.358 3.086 0.1182 0.6333 0.0921 3773TIP3 H182218 3.042 2.419 3.041 1.3506 0.1841 1.0372 3773TIP3 H282219 2.906 2.355 3.030 0.3183 2.4706 -0.3727 3774TIP3 OH282220 6.937 2.359 14.239 -0.2116 -0.2592 0.1425 3774TIP3 H182221 6.871 2.409 14.191 -1.6977 -1.4558 0.8159 3774TIP3 H282222 6.994 2.425 14.277 -1.7071 0.9203 0.4559 3775TIP3 OH282223 0.323 8.563 2.739 0.2209 0.3280 0.2828 3775TIP3 H182224 0.356 8.634 2.685 -0.4668 0.8014 0.4671 3775TIP3 H282225 0.400 8.528 2.784 0.6496 0.5597 -0.2653 3776TIP3 OH282226 4.537 4.079 14.885 0.1923 -0.2838 0.7937 3776TIP3 H182227 4.501 4.039 14.806 -0.5283 -0.4801 1.2203 3776TIP3 H282228 4.614 4.026 14.906 0.2214 -0.4022 0.3957 3777TIP3 OH282229 11.667 3.382 11.774 -0.4925 0.0511 -0.2717 3777TIP3 H182230 11.700 3.471 11.785 1.6281 -0.2017 -3.3337 3777TIP3 H282231 11.574 3.393 11.750 -0.6356 1.3048 0.7866 3778TIP3 OH282232 8.516 9.848 13.923 -0.1477 0.1342 -0.4274 3778TIP3 H182233 8.501 9.862 13.829 -0.5878 2.6477 -0.0509 3778TIP3 H282234 8.521 9.936 13.960 -0.7604 -0.7938 2.0565 3779TIP3 OH282235 0.383 4.691 5.203 -0.1040 -0.2612 -0.1160 3779TIP3 H182236 0.402 4.694 5.297 0.2203 0.2326 -0.1910 3779TIP3 H282237 0.311 4.629 5.194 -0.3589 -0.0489 0.4970 3780TIP3 OH282238 4.170 5.988 15.150 -0.0894 0.4233 0.1033 3780TIP3 H182239 4.123 6.062 15.188 0.2761 -0.0022 1.4686 3780TIP3 H282240 4.252 6.026 15.117 1.0086 0.4188 2.5665 3781TIP3 OH282241 10.733 1.918 1.062 -0.5596 0.1603 0.7114 3781TIP3 H182242 10.733 1.923 0.966 -2.5399 0.9396 0.7106 3781TIP3 H282243 10.817 1.955 1.088 0.0772 -0.2145 -0.7204 3782TIP3 OH282244 11.396 7.466 4.273 -0.1933 0.2620 -0.1469 3782TIP3 H182245 11.385 7.514 4.356 -0.9262 0.8815 -0.5940 3782TIP3 H282246 11.480 7.421 4.284 -0.5682 -0.1741 1.1793 3783TIP3 OH282247 4.618 11.149 3.836 -0.2905 -0.3083 0.5712 3783TIP3 H182248 4.538 11.107 3.868 0.5081 -1.8407 0.6461 3783TIP3 H282249 4.677 11.077 3.817 0.3466 0.6918 -1.5440 3784TIP3 OH282250 10.025 5.942 14.752 -0.4715 -0.7808 0.8511 3784TIP3 H182251 10.001 5.898 14.671 0.8809 -2.1516 1.1579 3784TIP3 H282252 10.118 5.921 14.765 -0.3185 0.4763 2.0876 3785TIP3 OH282253 7.026 12.045 12.846 -0.2320 0.2360 -0.2698 3785TIP3 H182254 7.045 0.015 12.842 1.4629 -0.0662 -0.1292 3785TIP3 H282255 6.962 12.030 12.776 0.7473 1.2155 -1.4153 3786TIP3 OH282256 2.374 9.731 12.600 -0.6056 0.1290 0.3555 3786TIP3 H182257 2.368 9.635 12.599 -0.1958 0.0997 0.7329 3786TIP3 H282258 2.374 9.754 12.692 -0.3484 0.4749 0.2689 3787TIP3 OH282259 0.508 6.637 2.644 -0.5139 -0.2768 -0.1448 3787TIP3 H182260 0.596 6.674 2.639 0.6221 -2.5326 1.5674 3787TIP3 H282261 0.453 6.710 2.673 0.4678 1.5264 -2.5497 3788TIP3 OH282262 11.492 4.025 3.335 -0.3570 0.2253 -0.4996 3788TIP3 H182263 11.412 4.025 3.282 -0.9708 -3.1630 0.2139 3788TIP3 H282264 11.554 4.077 3.284 -2.9447 3.2110 -0.9829 3789TIP3 OH282265 8.092 12.040 4.121 -0.5256 0.0323 0.1533 3789TIP3 H182266 8.095 11.945 4.130 -0.4241 0.0146 -0.0517 3789TIP3 H282267 8.068 12.054 4.029 -0.8765 0.2040 0.2708 3790TIP3 OH282268 6.967 1.347 3.880 0.3745 -0.2650 -0.3068 3790TIP3 H182269 6.922 1.271 3.843 -0.3274 -0.1171 0.2236 3790TIP3 H282270 6.968 1.330 3.974 -1.6902 1.3333 0.0841 3791TIP3 OH282271 6.390 11.132 0.303 0.0064 0.2229 0.2182 3791TIP3 H182272 6.455 11.176 0.358 -0.0316 0.8631 -0.2248 3791TIP3 H282273 6.306 11.159 0.340 -0.0144 0.1685 0.2097 3792TIP3 OH282274 9.134 0.197 3.556 -0.4826 -0.7297 0.9330 3792TIP3 H182275 9.211 0.205 3.500 -1.0619 1.1431 0.3172 3792TIP3 H282276 9.132 0.104 3.581 1.3829 -1.0221 0.1620 3793TIP3 OH282277 5.069 10.791 14.911 0.9827 -0.0039 -0.2379 3793TIP3 H182278 5.091 10.742 14.990 -0.6591 0.6327 0.6531 3793TIP3 H282279 5.118 10.873 14.919 -0.9295 1.0920 1.3743 3794TIP3 OH282280 11.948 4.419 0.879 -0.1984 0.3088 -0.6715 3794TIP3 H182281 11.976 4.366 0.953 1.3455 2.6442 0.5699 3794TIP3 H282282 11.869 4.464 0.910 1.4344 2.6747 0.4176 3795TIP3 OH282283 12.118 0.955 15.383 -0.4108 0.3769 -0.2584 3795TIP3 H182284 0.088 0.963 15.400 0.1833 1.4254 -3.4800 3795TIP3 H282285 12.105 0.862 15.362 0.2012 0.5060 -1.2316 3796TIP3 OH282286 11.836 11.848 12.622 0.2261 0.3936 -0.0706 3796TIP3 H182287 11.874 11.936 12.621 0.3506 0.3647 -2.0321 3796TIP3 H282288 11.878 11.805 12.695 2.8831 0.8761 -1.1980 3797TIP3 OH282289 9.318 7.328 0.942 0.2526 0.1394 0.6628 3797TIP3 H182290 9.287 7.244 0.977 -0.8466 0.2665 0.0425 3797TIP3 H282291 9.239 7.382 0.936 0.4235 0.2112 -1.7178 3798TIP3 OH282292 11.799 3.054 13.666 0.2676 -0.0183 0.0491 3798TIP3 H182293 11.752 3.034 13.748 0.3072 1.2647 0.4097 3798TIP3 H282294 11.843 2.973 13.643 0.1408 -0.4417 1.2372 3799TIP3 OH282295 10.248 9.887 3.564 -0.7384 -0.2770 0.2374 3799TIP3 H182296 10.185 9.821 3.594 -1.9578 0.9419 0.5075 3799TIP3 H282297 10.269 9.937 3.643 0.4792 -0.5789 0.1169 3800TIP3 OH282298 0.373 2.783 13.639 -0.1125 0.2042 0.5834 3800TIP3 H182299 0.466 2.784 13.614 -0.3446 1.5309 -0.3300 3800TIP3 H282300 0.361 2.697 13.680 1.7138 0.3435 1.5257 3801TIP3 OH282301 1.155 7.078 2.264 -0.5714 -0.2464 0.1631 3801TIP3 H182302 1.216 7.011 2.295 0.1827 0.8676 1.1570 3801TIP3 H282303 1.195 7.161 2.290 -1.6094 0.5916 -0.8222 3802TIP3 OH282304 2.167 0.224 12.694 0.2968 0.7858 0.1590 3802TIP3 H182305 2.209 0.146 12.730 0.0816 0.4892 -0.2203 3802TIP3 H282306 2.209 0.238 12.609 -2.1742 -1.1696 -1.5723 3803TIP3 OH282307 11.491 11.653 10.912 -0.1535 0.0229 -0.7962 3803TIP3 H182308 11.497 11.743 10.880 -0.1179 0.4794 0.4292 3803TIP3 H282309 11.509 11.660 11.006 0.5957 -1.3631 -0.8102 3804TIP3 OH282310 8.641 9.917 0.872 -0.6577 0.0551 -0.4946 3804TIP3 H182311 8.550 9.891 0.858 -0.9128 -0.0288 1.1687 3804TIP3 H282312 8.670 9.865 0.947 0.3579 1.0410 -0.1799 3805TIP3 OH282313 10.584 2.163 5.528 -0.1187 -0.1727 -0.4180 3805TIP3 H182314 10.607 2.106 5.601 -1.6794 0.7106 0.8318 3805TIP3 H282315 10.490 2.176 5.536 -0.1858 0.6902 -2.0662 3806TIP3 OH282316 1.369 0.725 0.397 -0.2079 -0.0198 -0.4323 3806TIP3 H182317 1.391 0.812 0.430 -0.3106 -0.2975 0.3908 3806TIP3 H282318 1.282 0.734 0.359 0.8448 0.8707 -2.8661 3807TIP3 OH282319 7.259 11.496 4.683 -0.8245 0.2692 -0.0631 3807TIP3 H182320 7.252 11.450 4.767 -0.0790 -0.4723 -0.3917 3807TIP3 H282321 7.323 11.565 4.699 -0.1933 -0.2744 -0.1755 3808TIP3 OH282322 11.174 5.506 0.200 -0.1305 0.0137 -0.4320 3808TIP3 H182323 11.144 5.594 0.219 -0.8935 -0.4603 0.6467 3808TIP3 H282324 11.232 5.483 0.273 -2.5964 -1.5927 1.1762 3809TIP3 OH282325 1.436 10.354 2.643 -0.7161 -0.0375 -0.1266 3809TIP3 H182326 1.400 10.412 2.576 -1.6720 0.4404 0.7579 3809TIP3 H282327 1.460 10.413 2.715 2.2001 -0.2812 -0.7581 3810TIP3 OH282328 8.120 2.135 2.984 0.2154 0.1918 0.3679 3810TIP3 H182329 8.135 2.162 3.074 2.1462 0.4273 0.0264 3810TIP3 H282330 8.031 2.165 2.964 0.0500 0.8235 1.9352 3811TIP3 OH282331 0.538 8.020 10.932 0.4170 -0.1434 -0.4198 3811TIP3 H182332 0.551 8.039 11.025 -1.1375 -1.7937 0.1908 3811TIP3 H282333 0.560 7.927 10.923 1.4628 0.2195 -1.9153 3812TIP3 OH282334 6.157 11.103 13.658 0.5960 0.4188 0.7387 3812TIP3 H182335 6.091 11.118 13.726 -1.0387 0.3063 -0.7410 3812TIP3 H282336 6.126 11.026 13.611 0.3416 1.8546 -1.5897 3813TIP3 OH282337 3.104 2.999 9.873 -0.1098 -0.5398 -0.1164 3813TIP3 H182338 3.130 3.022 9.784 2.4199 -0.4440 0.5561 3813TIP3 H282339 3.099 2.904 9.873 1.1699 -0.6259 -0.0950 3814TIP3 OH282340 11.972 5.814 14.212 -0.4014 -0.8223 -0.2739 3814TIP3 H182341 11.888 5.779 14.183 -0.2796 -0.8883 -0.5573 3814TIP3 H282342 11.962 5.909 14.202 -1.2572 -0.6305 1.9181 3815TIP3 OH282343 8.319 6.994 14.056 0.2779 -0.3156 -0.7460 3815TIP3 H182344 8.382 7.061 14.080 -0.2990 0.4594 -1.3445 3815TIP3 H282345 8.287 7.021 13.970 0.5548 -1.7366 -1.3310 3816TIP3 OH282346 1.885 1.322 2.509 -0.2159 0.1199 -0.1559 3816TIP3 H182347 1.964 1.269 2.502 -0.2124 0.2672 -1.4488 3816TIP3 H282348 1.917 1.410 2.531 -0.2133 -0.3281 1.8362 3817TIP3 OH282349 7.290 1.982 13.311 -0.5051 0.4260 0.4297 3817TIP3 H182350 7.271 1.981 13.217 2.7579 -2.0380 -0.4068 3817TIP3 H282351 7.293 2.075 13.334 0.1779 1.1798 -2.3475 3818TIP3 OH282352 11.052 0.610 3.260 -0.2232 -0.1351 0.0303 3818TIP3 H182353 11.112 0.555 3.210 0.6964 1.0265 -0.2063 3818TIP3 H282354 11.110 0.666 3.312 -1.1453 -0.1856 1.1386 3819TIP3 OH282355 5.729 6.564 13.521 0.2531 0.9443 -0.3972 3819TIP3 H182356 5.810 6.611 13.540 0.1755 0.2026 1.9744 3819TIP3 H282357 5.747 6.519 13.438 1.9765 1.3842 -0.3050 3820TIP3 OH282358 9.517 9.889 2.127 0.2890 0.3111 0.1940 3820TIP3 H182359 9.438 9.897 2.073 0.4329 1.4459 0.1257 3820TIP3 H282360 9.546 9.799 2.113 0.3595 0.5747 -1.7058 3821TIP3 OH282361 1.764 11.759 15.423 -0.2254 -0.1619 0.9098 3821TIP3 H182362 1.675 11.784 15.398 0.1984 -1.1326 -1.9382 3821TIP3 H282363 1.811 11.842 15.430 -1.0314 0.2921 1.0992 3822TIP3 OH282364 0.786 6.130 3.934 -0.1779 0.1938 -0.0694 3822TIP3 H182365 0.776 6.214 3.888 1.0286 1.3146 1.6098 3822TIP3 H282366 0.703 6.118 3.979 -0.3268 0.5157 -0.2508 3823TIP3 OH282367 7.676 0.678 2.337 -0.6966 -0.1576 -0.1326 3823TIP3 H182368 7.644 0.589 2.325 -0.9734 0.1506 -1.9098 3823TIP3 H282369 7.619 0.715 2.404 -1.3123 -0.9612 -0.1913 3824TIP3 OH282370 6.808 5.732 10.425 0.2707 -0.2083 0.1330 3824TIP3 H182371 6.748 5.660 10.409 -0.1458 -0.0269 0.8224 3824TIP3 H282372 6.797 5.790 10.349 -1.0097 0.2103 0.6072 3825TIP3 OH282373 4.012 9.117 12.873 -0.8067 -0.0960 -0.5987 3825TIP3 H182374 3.957 9.173 12.819 1.0596 3.0159 0.4950 3825TIP3 H282375 4.088 9.097 12.818 0.1324 1.4022 0.0664 3826TIP3 OH282376 9.639 11.047 2.208 -0.4562 -0.3176 0.1726 3826TIP3 H182377 9.689 11.120 2.243 -1.5512 -0.0483 1.2341 3826TIP3 H282378 9.651 11.053 2.113 1.9715 -0.6266 0.3954 3827TIP3 OH282379 5.016 11.305 2.983 -0.4419 0.1415 -0.1372 3827TIP3 H182380 5.013 11.292 2.888 0.1693 -2.2984 0.0918 3827TIP3 H282381 5.071 11.233 3.014 0.0312 1.3579 2.0088 3828TIP3 OH282382 0.958 6.919 12.380 0.2114 0.2340 -0.9189 3828TIP3 H182383 0.912 6.859 12.321 1.6773 -0.6975 -1.1797 3828TIP3 H282384 1.037 6.944 12.331 0.0938 1.6484 -0.4225 3829TIP3 OH282385 6.609 11.107 0.921 -0.5968 0.4388 -0.4192 3829TIP3 H182386 6.547 11.158 0.869 -0.1709 0.2403 -1.1343 3829TIP3 H282387 6.611 11.022 0.878 -0.2174 0.2801 -0.0880 3830TIP3 OH282388 3.435 11.857 12.941 -0.6286 0.0651 -0.1022 3830TIP3 H182389 3.524 11.887 12.960 -0.8230 0.4863 0.1586 3830TIP3 H282390 3.433 11.846 12.846 -0.1552 -0.4175 -0.0584 3831TIP3 OH282391 12.041 10.392 3.734 0.5981 0.0708 0.0192 3831TIP3 H182392 12.046 10.347 3.818 1.6088 -1.8782 -1.0113 3831TIP3 H282393 12.116 10.452 3.734 0.1728 0.6178 0.7723 3832TIP3 OH282394 8.582 9.314 9.363 -0.6674 -0.0227 0.1839 3832TIP3 H182395 8.499 9.345 9.328 -0.5248 1.0268 0.7539 3832TIP3 H282396 8.644 9.321 9.290 -1.0261 -0.6615 -0.1943 3833TIP3 OH282397 0.158 4.978 1.929 -0.1397 0.8340 -0.4690 3833TIP3 H182398 0.114 4.921 1.866 0.2851 3.1040 -2.9715 3833TIP3 H282399 0.249 4.949 1.927 -0.7716 -2.0080 2.6193 3834TIP3 OH282400 0.369 7.886 12.466 -0.3290 0.3795 -0.2959 3834TIP3 H182401 0.345 7.948 12.397 -0.4190 2.6481 1.6181 3834TIP3 H282402 0.360 7.800 12.426 -0.5854 1.5609 -3.0082 3835TIP3 OH282403 4.466 4.575 13.285 -0.2165 -0.3452 0.3944 3835TIP3 H182404 4.416 4.545 13.360 -1.2504 1.0244 0.2893 3835TIP3 H282405 4.403 4.623 13.231 0.3485 -1.7358 -1.6495 3836TIP3 OH282406 8.982 4.518 1.843 -0.2990 0.6379 -0.0570 3836TIP3 H182407 9.042 4.527 1.917 1.6589 -2.1245 -1.1114 3836TIP3 H282408 8.911 4.464 1.876 1.4853 -2.1799 -0.4727 3837TIP3 OH282409 11.640 10.251 10.409 -0.1555 -0.0960 0.8139 3837TIP3 H182410 11.629 10.224 10.318 -1.3625 0.5815 0.7501 3837TIP3 H282411 11.685 10.336 10.403 0.0424 -0.1958 0.8702 3838TIP3 OH282412 8.479 6.502 14.712 -0.4387 -0.2825 0.1961 3838TIP3 H182413 8.562 6.454 14.717 -0.9902 -1.2911 -0.0900 3838TIP3 H282414 8.430 6.459 14.642 -2.6791 -2.0967 2.6450 3839TIP3 OH282415 0.280 1.376 10.360 -0.8289 0.5689 0.1863 3839TIP3 H182416 0.200 1.326 10.345 0.5553 -0.9567 -2.8164 3839TIP3 H282417 0.289 1.432 10.283 0.1966 1.9730 1.2492 3840TIP3 OH282418 2.978 1.957 4.696 -0.1901 -0.1445 -0.0198 3840TIP3 H182419 3.006 1.868 4.716 1.8691 0.5987 0.6214 3840TIP3 H282420 2.951 1.953 4.604 -0.2412 -1.4396 0.0296 3841TIP3 OH282421 11.968 9.007 3.702 0.2813 0.5687 -0.1996 3841TIP3 H182422 11.903 8.985 3.636 0.2923 0.5549 -0.2059 3841TIP3 H282423 12.044 9.036 3.651 0.3900 0.2865 -0.1994 3842TIP3 OH282424 10.391 5.052 0.774 0.3886 -0.0725 0.2253 3842TIP3 H182425 10.467 5.001 0.746 0.2528 0.0148 -0.3117 3842TIP3 H282426 10.347 4.995 0.838 -1.4083 -1.9842 -2.4944 3843TIP3 OH282427 5.290 5.694 14.939 -0.5153 0.0718 -0.4206 3843TIP3 H182428 5.217 5.666 14.882 -0.7109 0.1580 -0.2132 3843TIP3 H282429 5.327 5.770 14.894 -1.0919 0.5496 -0.0990 3844TIP3 OH282430 9.624 11.277 5.226 0.3422 0.0141 -0.2762 3844TIP3 H182431 9.716 11.302 5.230 0.3458 -0.0645 0.1488 3844TIP3 H282432 9.584 11.344 5.171 0.2378 1.3543 1.3459 3845TIP3 OH282433 6.984 0.226 14.191 0.1182 0.0429 0.0046 3845TIP3 H182434 7.021 0.216 14.279 1.7968 1.6234 -0.4708 3845TIP3 H282435 7.028 0.303 14.155 -0.2528 -0.7828 -2.3764 3846TIP3 OH282436 5.100 2.898 9.374 -0.3759 -0.0213 0.2196 3846TIP3 H182437 5.106 2.823 9.433 0.6992 1.1499 1.6772 3846TIP3 H282438 5.178 2.893 9.320 0.4517 0.8060 1.3015 3847TIP3 OH282439 11.417 7.151 11.142 -0.2025 -0.1533 -0.1094 3847TIP3 H182440 11.359 7.227 11.148 -2.0951 -1.6394 2.1597 3847TIP3 H282441 11.370 7.088 11.088 0.7900 -0.2442 -0.9136 3848TIP3 OH282442 9.051 2.694 11.912 0.1178 0.0613 0.3875 3848TIP3 H182443 9.118 2.669 11.848 -0.4930 0.9803 -0.6638 3848TIP3 H282444 8.969 2.696 11.861 -0.5300 -0.0234 1.4010 3849TIP3 OH282445 3.944 10.347 15.442 -0.2204 -0.1489 0.2939 3849TIP3 H182446 3.999 10.340 15.364 -0.6331 1.9006 -0.2586 3849TIP3 H282447 3.974 10.427 0.024 -0.3786 -0.9563 1.9655 3850TIP3 OH282448 9.857 8.974 5.523 -0.4599 0.2381 -0.3815 3850TIP3 H182449 9.772 8.995 5.561 -1.1450 -1.7783 -0.6834 3850TIP3 H282450 9.917 8.973 5.597 -1.0122 0.1364 0.0685 3851TIP3 OH282451 6.022 1.301 10.563 -0.2254 -0.1992 -0.1203 3851TIP3 H182452 5.948 1.360 10.549 -0.0680 0.3417 1.1650 3851TIP3 H282453 6.084 1.351 10.615 1.1032 -0.6294 -1.2194 3852TIP3 OH282454 3.613 6.610 10.952 -0.1806 0.2110 0.0488 3852TIP3 H182455 3.585 6.601 10.862 1.7447 0.4884 -0.6320 3852TIP3 H282456 3.630 6.521 10.981 -0.4569 0.1500 0.0246 3853TIP3 OH282457 11.269 7.367 11.735 -0.0890 -0.1993 0.0914 3853TIP3 H182458 11.283 7.459 11.713 0.2095 -0.4116 -0.6284 3853TIP3 H282459 11.185 7.345 11.695 -1.6210 0.5125 2.6797 3854TIP3 OH282460 6.943 4.587 0.862 0.8397 0.0489 0.6532 3854TIP3 H182461 6.907 4.501 0.843 2.0214 -0.0598 -1.4235 3854TIP3 H282462 6.897 4.646 0.802 -0.0855 0.9483 2.1706 3855TIP3 OH282463 1.867 5.240 13.561 -0.1059 0.4147 0.6347 3855TIP3 H182464 1.782 5.277 13.585 -0.1653 1.2628 -0.7891 3855TIP3 H282465 1.847 5.165 13.506 0.0688 -0.2870 1.4928 3856TIP3 OH282466 10.354 5.316 1.209 -0.0653 0.1223 0.0011 3856TIP3 H182467 10.360 5.318 1.113 0.6226 -0.4335 0.0224 3856TIP3 H282468 10.291 5.246 1.228 0.5584 -0.4528 -0.0281 3857TIP3 OH282469 4.677 12.086 13.696 -0.2322 -0.0967 -0.2380 3857TIP3 H182470 4.771 12.090 13.713 -0.0643 -0.6330 -0.9986 3857TIP3 H282471 4.654 11.994 13.705 -0.5114 -0.1011 -0.8842 3858TIP3 OH282472 10.046 7.847 11.727 0.2276 -0.6017 0.4405 3858TIP3 H182473 9.966 7.806 11.696 0.8135 -2.2681 1.0398 3858TIP3 H282474 10.116 7.787 11.700 1.5716 1.8334 -2.0063 3859TIP3 OH282475 7.833 4.912 11.505 -0.1865 -0.0675 0.4710 3859TIP3 H182476 7.759 4.966 11.478 0.7408 0.9573 -0.0792 3859TIP3 H282477 7.890 4.971 11.554 -0.1486 -1.0612 1.6862 3860TIP3 OH282478 0.133 1.794 0.563 -0.2871 -0.1135 -0.2060 3860TIP3 H182479 0.179 1.716 0.535 -2.1447 -0.9073 -1.2017 3860TIP3 H282480 0.199 1.863 0.561 1.7219 -1.7902 1.8274 3861TIP3 OH282481 7.863 5.532 1.378 -0.2363 0.3279 -0.3591 3861TIP3 H182482 7.811 5.557 1.454 0.5802 2.1124 -0.3534 3861TIP3 H282483 7.862 5.436 1.379 -1.8202 0.3264 0.7837 3862TIP3 OH282484 7.171 5.787 12.375 -0.2761 0.1995 0.5165 3862TIP3 H182485 7.222 5.734 12.314 -0.6317 0.3641 0.0708 3862TIP3 H282486 7.099 5.729 12.403 0.0960 -0.0012 1.0699 3863TIP3 OH282487 2.102 6.180 14.660 0.0870 -0.0457 0.7311 3863TIP3 H182488 2.175 6.220 14.613 -1.7532 2.2251 -0.4509 3863TIP3 H282489 2.117 6.203 14.752 1.3527 -0.5368 0.6719 3864TIP3 OH282490 3.620 7.274 0.288 -0.1343 0.3148 0.5023 3864TIP3 H182491 3.571 7.245 0.211 -2.9446 2.1420 1.4456 3864TIP3 H282492 3.643 7.365 0.268 -1.6132 1.0748 2.0529 3865TIP3 OH282493 11.232 2.808 12.270 0.3699 0.6110 -0.6141 3865TIP3 H182494 11.139 2.811 12.250 0.2188 -1.5025 -0.4630 3865TIP3 H282495 11.239 2.839 12.360 -0.3636 -0.2841 -0.2319 3866TIP3 OH282496 9.416 6.365 12.518 -0.1592 -0.0394 -0.2038 3866TIP3 H182497 9.467 6.309 12.576 -1.9891 0.3378 1.8919 3866TIP3 H282498 9.482 6.416 12.470 1.4788 0.5155 2.4343 3867TIP3 OH282499 4.085 8.509 0.889 0.3644 -0.0397 -0.4272 3867TIP3 H182500 4.160 8.558 0.854 0.4613 0.7423 0.8510 3867TIP3 H282501 4.105 8.418 0.866 2.5409 -0.0823 1.2318 3868TIP3 OH282502 1.659 6.549 14.640 -0.0598 0.0490 -0.1461 3868TIP3 H182503 1.627 6.490 14.708 -0.0382 1.3559 1.0283 3868TIP3 H282504 1.752 6.527 14.630 -0.0287 -0.0507 0.3516 3869TIP3 OH282505 11.081 7.734 6.044 0.1322 -0.1155 0.5763 3869TIP3 H182506 11.009 7.684 6.006 -1.8630 2.5349 0.5786 3869TIP3 H282507 11.159 7.680 6.027 -1.1742 -1.1282 -3.3689 3870TIP3 OH282508 0.983 5.545 4.663 -0.0861 0.2943 0.8061 3870TIP3 H182509 1.074 5.570 4.673 -0.6792 2.1090 2.2223 3870TIP3 H282510 0.944 5.615 4.611 -0.7683 -0.2873 0.5077 3871TIP3 OH282511 5.000 10.635 5.139 0.7392 0.1093 0.0528 3871TIP3 H182512 4.955 10.718 5.157 -0.5548 -0.2896 -1.0935 3871TIP3 H282513 5.049 10.651 5.059 -0.7249 -0.6063 -1.0413 3872TIP3 OH282514 5.830 3.984 2.416 0.0295 -0.0361 -0.1688 3872TIP3 H182515 5.822 3.915 2.483 -1.0851 -1.2175 -1.4603 3872TIP3 H282516 5.857 4.062 2.465 -0.6090 -0.8908 1.6322 3873TIP3 OH282517 7.809 0.244 4.353 0.0658 0.5784 -0.0458 3873TIP3 H182518 7.816 0.230 4.447 0.3087 1.2394 0.0365 3873TIP3 H282519 7.724 0.288 4.342 -0.6476 -0.8123 -0.2934 3874TIP3 OH282520 7.226 3.739 10.073 -0.4052 0.6974 -0.2958 3874TIP3 H182521 7.148 3.685 10.062 0.2019 -0.8464 2.2322 3874TIP3 H282522 7.298 3.677 10.077 0.4667 1.7570 1.4545 3875TIP3 OH282523 2.868 8.693 5.710 -0.6129 0.3557 -0.1181 3875TIP3 H182524 2.922 8.733 5.779 -0.8797 0.1711 0.1957 3875TIP3 H282525 2.811 8.764 5.681 0.3675 0.8046 -1.0513 3876TIP3 OH282526 0.191 4.190 4.036 -0.1808 0.2275 -0.2549 3876TIP3 H182527 0.112 4.155 3.995 -0.2670 -0.1310 0.2056 3876TIP3 H282528 0.233 4.243 3.968 -0.2330 -0.4910 -0.8486 3877TIP3 OH282529 10.498 7.576 2.209 -0.4101 0.9167 0.0736 3877TIP3 H182530 10.528 7.663 2.184 1.7676 0.3448 0.4177 3877TIP3 H282531 10.531 7.564 2.298 -0.5734 -0.2890 -0.0063 3878TIP3 OH282532 7.968 9.520 9.619 -0.2223 -0.3508 0.4927 3878TIP3 H182533 7.959 9.598 9.565 0.4864 -0.3035 0.4330 3878TIP3 H282534 8.000 9.453 9.558 -3.4232 -1.4811 -0.1150 3879TIP3 OH282535 3.146 8.973 13.883 -0.4684 0.5245 0.2766 3879TIP3 H182536 3.073 8.987 13.943 -0.5145 0.8353 0.1494 3879TIP3 H282537 3.104 8.956 13.798 -0.4216 4.0152 -0.5791 3880TIP3 OH282538 7.356 0.575 2.788 -0.2493 0.0723 -0.1655 3880TIP3 H182539 7.278 0.626 2.766 0.1919 0.7467 -0.1917 3880TIP3 H282540 7.335 0.486 2.760 -2.0944 -0.3900 2.2714 3881TIP3 OH282541 7.218 7.782 5.602 -0.0696 0.1426 0.2076 3881TIP3 H182542 7.195 7.742 5.686 0.1588 -0.7393 -0.1433 3881TIP3 H282543 7.245 7.709 5.547 0.3247 0.7764 -0.4599 3882TIP3 OH282544 11.316 11.522 11.742 -0.4631 -0.2944 0.4854 3882TIP3 H182545 11.281 11.560 11.823 -1.9271 0.2902 -0.3915 3882TIP3 H282546 11.249 11.461 11.713 -1.1957 1.3663 -1.5984 3883TIP3 OH282547 4.473 11.404 13.225 0.3813 0.1857 0.0841 3883TIP3 H182548 4.544 11.397 13.288 0.8725 1.8917 -0.2386 3883TIP3 H282549 4.514 11.437 13.145 -0.5807 0.0973 -0.4636 3884TIP3 OH282550 1.762 4.023 1.917 0.6564 0.1277 -0.0676 3884TIP3 H182551 1.811 4.104 1.931 -0.2213 1.1036 -2.1659 3884TIP3 H282552 1.823 3.966 1.871 0.1542 1.1047 -2.0942 3885TIP3 OH282553 1.269 7.857 1.720 -0.5091 0.0484 -0.2589 3885TIP3 H182554 1.326 7.912 1.774 -2.7044 0.9734 1.2671 3885TIP3 H282555 1.329 7.806 1.666 1.7218 1.2717 0.9217 3886TIP3 OH282556 4.758 0.988 14.967 0.5251 -0.0720 0.3515 3886TIP3 H182557 4.707 1.030 15.037 1.9495 2.0051 0.1910 3886TIP3 H282558 4.799 0.913 15.010 0.7352 0.7114 1.5659 3887TIP3 OH282559 6.632 0.234 0.170 -0.8417 -0.0115 0.2136 3887TIP3 H182560 6.545 0.205 0.142 -0.2340 -0.1027 -1.6769 3887TIP3 H282561 6.621 0.328 0.188 -1.5260 -0.2135 0.9011 3888TIP3 OH282562 8.754 6.950 12.963 -0.2113 0.4289 0.5987 3888TIP3 H182563 8.835 6.900 12.971 -0.3357 0.4107 1.9390 3888TIP3 H282564 8.782 7.038 12.939 0.1763 0.3060 0.6065 3889TIP3 OH282565 11.935 7.319 4.684 -1.1832 -0.2606 -0.2940 3889TIP3 H182566 11.913 7.280 4.600 -1.5335 -0.2691 -0.1994 3889TIP3 H282567 12.013 7.272 4.713 -0.0264 0.8864 -1.4044 3890TIP3 OH282568 10.068 9.956 10.698 -0.1206 -0.6868 -0.6313 3890TIP3 H182569 9.978 9.949 10.666 0.1956 -2.1179 -1.3055 3890TIP3 H282570 10.116 9.892 10.646 1.5903 1.0407 -1.2873 3891TIP3 OH282571 9.577 4.649 10.162 0.5065 0.0505 -0.2655 3891TIP3 H182572 9.505 4.711 10.176 -1.2530 -1.9796 0.2981 3891TIP3 H282573 9.556 4.605 10.080 0.5200 -1.2552 0.3967 3892TIP3 OH282574 0.165 1.342 0.810 0.1355 -0.0923 -0.0208 3892TIP3 H182575 0.226 1.294 0.866 0.2766 -0.3908 -0.4278 3892TIP3 H282576 0.201 1.431 0.806 1.1844 -0.5438 -1.1790 3893TIP3 OH282577 3.060 11.256 0.441 -0.8581 -0.5254 0.4605 3893TIP3 H182578 3.125 11.264 0.511 0.6751 -0.3867 -0.9212 3893TIP3 H282579 2.979 11.233 0.486 -0.6051 2.1589 2.5855 3894TIP3 OH282580 0.735 4.583 14.486 0.6899 0.0483 -0.5367 3894TIP3 H182581 0.648 4.565 14.520 1.9362 -2.3677 1.7433 3894TIP3 H282582 0.759 4.668 14.524 0.3667 -0.5837 1.1228 3895TIP3 OH282583 0.203 8.219 14.680 -0.6745 0.0148 0.0869 3895TIP3 H182584 0.257 8.293 14.711 -0.6505 0.3360 -0.7142 3895TIP3 H282585 0.227 8.147 14.739 -1.1553 0.8017 1.2829 3896TIP3 OH282586 2.563 9.790 14.001 0.2673 -0.1162 0.1024 3896TIP3 H182587 2.635 9.788 14.063 -0.1076 0.6474 0.5762 3896TIP3 H282588 2.584 9.863 13.942 -1.2648 1.7362 1.7085 3897TIP3 OH282589 9.342 10.744 13.920 0.1386 -0.2112 0.0005 3897TIP3 H182590 9.304 10.707 13.840 -0.9815 -1.2727 0.9796 3897TIP3 H282591 9.311 10.687 13.990 2.0543 -0.0063 1.0908 3898TIP3 OH282592 6.737 4.365 0.864 -0.0218 -0.1252 0.3178 3898TIP3 H182593 6.743 4.342 0.771 0.6973 -1.9096 0.7566 3898TIP3 H282594 6.652 4.330 0.892 -0.4739 0.8717 0.2411 3899TIP3 OH282595 2.650 11.051 13.738 -0.2250 -0.1568 -0.7202 3899TIP3 H182596 2.613 11.111 13.803 -1.8568 0.9289 -2.4975 3899TIP3 H282597 2.714 11.104 13.690 0.2075 -0.6219 -0.6643 3900TIP3 OH282598 11.295 11.689 10.478 0.2860 -0.1661 0.0986 3900TIP3 H182599 11.262 11.764 10.430 -1.7797 -0.2436 1.2614 3900TIP3 H282600 11.235 11.618 10.456 -1.0098 -0.0978 3.0000 3901TIP3 OH282601 3.947 7.199 2.794 -0.2977 -0.0641 0.2052 3901TIP3 H182602 3.855 7.221 2.776 -0.0272 -0.6812 -2.2776 3901TIP3 H282603 3.962 7.119 2.743 2.6325 2.0761 -2.6605 3902TIP3 OH282604 7.049 2.400 3.143 -1.0338 0.7791 0.4004 3902TIP3 H182605 7.015 2.453 3.215 0.3140 1.6588 0.4312 3902TIP3 H282606 7.097 2.463 3.088 -0.2857 -0.2343 -0.1462 3903TIP3 OH282607 6.752 6.971 0.504 0.4643 0.3479 -0.0436 3903TIP3 H182608 6.802 7.025 0.565 1.9214 0.0320 -0.9189 3903TIP3 H282609 6.682 6.933 0.558 2.2432 -0.6655 1.7054 3904TIP3 OH282610 2.730 9.639 10.256 -0.3892 0.1739 -0.2986 3904TIP3 H182611 2.687 9.707 10.204 -0.5020 1.1238 0.9640 3904TIP3 H282612 2.739 9.679 10.343 0.9469 -0.8724 0.0666 3905TIP3 OH282613 0.783 7.303 12.680 -0.1813 -0.5512 0.1311 3905TIP3 H182614 0.777 7.229 12.741 3.9084 -0.3767 1.0600 3905TIP3 H282615 0.759 7.379 12.733 0.0183 -0.7604 0.5284 3906TIP3 OH282616 11.647 0.415 2.038 0.0317 -0.0752 -0.6070 3906TIP3 H182617 11.666 0.328 2.072 0.2207 -0.3143 -1.2957 3906TIP3 H282618 11.731 0.446 2.004 -0.0820 0.2801 -0.5671 3907TIP3 OH282619 4.848 8.499 13.789 0.4586 0.2241 0.2665 3907TIP3 H182620 4.753 8.507 13.799 0.1624 1.6224 -2.5568 3907TIP3 H282621 4.865 8.405 13.792 -0.5353 0.0422 3.6615 3908TIP3 OH282622 0.544 11.068 14.600 0.1784 0.2015 0.0828 3908TIP3 H182623 0.580 10.991 14.556 0.2281 -1.2448 2.4787 3908TIP3 H282624 0.621 11.115 14.633 0.1554 1.4070 -1.5018 3909TIP3 OH282625 6.926 1.515 1.561 0.0540 -0.2449 0.1540 3909TIP3 H182626 6.957 1.478 1.479 1.4831 -1.1680 1.0635 3909TIP3 H282627 6.852 1.459 1.586 -0.6551 0.2961 -0.6795 3910TIP3 OH282628 2.508 3.607 14.578 0.4935 0.4807 -0.2230 3910TIP3 H182629 2.588 3.584 14.530 1.4836 0.1876 1.4613 3910TIP3 H282630 2.518 3.563 14.663 -0.7996 1.6030 0.5479 3911TIP3 OH282631 5.010 9.505 4.000 -0.0470 -0.0230 -0.1775 3911TIP3 H182632 5.083 9.566 4.012 0.9985 -1.1424 -0.6682 3911TIP3 H282633 4.987 9.513 3.907 -0.1246 -0.1516 -0.1685 3912TIP3 OH282634 7.764 2.336 11.571 -0.2123 0.7622 0.4744 3912TIP3 H182635 7.857 2.312 11.564 -0.7377 -1.2970 -0.2329 3912TIP3 H282636 7.751 2.355 11.664 1.1023 2.0478 0.4342 3913TIP3 OH282637 3.318 4.819 9.981 0.0877 0.0661 0.2845 3913TIP3 H182638 3.343 4.740 10.028 0.7442 -0.0240 -0.1929 3913TIP3 H282639 3.274 4.874 10.046 -0.5664 -0.7801 0.5629 3914TIP3 OH282640 5.554 5.454 15.364 0.4204 -0.5133 0.2320 3914TIP3 H182641 5.612 5.393 15.319 -1.2803 -2.9029 1.0632 3914TIP3 H282642 5.509 5.501 15.294 1.6953 -0.2586 -0.4345 3915TIP3 OH282643 3.554 10.157 10.233 0.1204 0.2852 -0.4852 3915TIP3 H182644 3.508 10.107 10.165 1.3844 0.6148 -1.6195 3915TIP3 H282645 3.604 10.090 10.281 -0.0841 0.1609 -0.4430 3916TIP3 OH282646 1.983 5.182 5.084 -0.1967 0.3793 -0.6084 3916TIP3 H182647 1.906 5.130 5.060 1.7128 -1.5548 -3.0060 3916TIP3 H282648 1.970 5.265 5.038 -0.7030 -0.0546 -1.2679 3917TIP3 OH282649 8.329 6.689 9.784 -0.5809 0.1047 0.1114 3917TIP3 H182650 8.358 6.611 9.737 -0.1581 -0.3246 1.0710 3917TIP3 H282651 8.409 6.733 9.811 -0.8187 0.3986 0.3515 3918TIP3 OH282652 3.281 9.139 0.316 0.1834 -0.6343 0.7115 3918TIP3 H182653 3.256 9.052 0.348 0.9654 -0.8271 0.8293 3918TIP3 H282654 3.244 9.200 0.379 0.1535 -0.9171 0.9713 3919TIP3 OH282655 0.355 4.188 1.293 0.1985 0.4550 -0.6510 3919TIP3 H182656 0.351 4.236 1.376 3.1177 -1.0532 0.5141 3919TIP3 H282657 0.346 4.255 1.226 0.4799 2.1286 0.9040 3920TIP3 OH282658 8.128 9.166 1.389 -0.1938 -0.0041 0.1745 3920TIP3 H182659 8.220 9.188 1.400 -0.1103 -0.6651 0.8437 3920TIP3 H282660 8.097 9.148 1.478 -0.8805 -0.1387 -0.0847 3921TIP3 OH282661 8.033 8.738 1.361 0.5445 -0.0528 -0.3168 3921TIP3 H182662 8.066 8.667 1.306 -1.1195 -1.0721 -0.0549 3921TIP3 H282663 8.033 8.702 1.449 -0.6091 0.1466 -0.2230 3922TIP3 OH282664 3.693 0.114 3.697 -0.2857 0.1617 -0.1561 3922TIP3 H182665 3.604 0.128 3.730 -0.2419 1.5641 -0.5887 3922TIP3 H282666 3.745 0.099 3.777 -0.4848 1.8358 0.3311 3923TIP3 OH282667 10.692 1.052 9.233 -0.3240 -0.1536 0.4830 3923TIP3 H182668 10.739 1.032 9.314 -0.3346 -0.2895 0.4561 3923TIP3 H282669 10.631 1.121 9.257 -0.0951 0.0373 0.5143 3924TIP3 OH282670 7.025 0.021 13.935 -0.4423 -0.8360 0.6384 3924TIP3 H182671 7.114 12.117 13.911 -0.6892 -2.8014 1.7344 3924TIP3 H282672 7.020 0.006 14.029 -1.4666 0.7475 0.8741 3925TIP3 OH282673 7.932 6.130 10.600 -0.0405 -0.5442 0.3193 3925TIP3 H182674 7.843 6.120 10.566 0.6329 1.2105 -2.2347 3925TIP3 H282675 7.968 6.042 10.600 -0.4574 -0.8024 -2.7012 3926TIP3 OH282676 7.857 2.601 3.999 0.0134 0.4174 -0.3503 3926TIP3 H182677 7.800 2.678 3.998 -1.1674 -0.3376 1.9635 3926TIP3 H282678 7.916 2.615 4.073 0.1414 -0.6544 -0.2251 3927TIP3 OH282679 8.344 10.680 3.594 0.5195 -0.7874 -0.0520 3927TIP3 H182680 8.368 10.595 3.558 -2.3980 -1.1391 -1.4715 3927TIP3 H282681 8.256 10.666 3.630 0.0842 1.5701 -0.0744 3928TIP3 OH282682 0.197 8.154 1.248 0.0913 -0.4387 0.5363 3928TIP3 H182683 0.182 8.092 1.320 1.2541 -1.0588 0.2716 3928TIP3 H282684 0.282 8.194 1.268 0.0491 -0.0269 -0.0749 3929TIP3 OH282685 9.255 6.944 0.067 0.3492 -0.2984 -0.3119 3929TIP3 H182686 9.320 6.875 0.055 0.2976 -0.3307 -0.4139 3929TIP3 H282687 9.216 6.955 15.441 0.2082 -0.2889 -0.2472 3930TIP3 OH282688 6.009 2.127 1.123 -0.0333 0.3811 0.0734 3930TIP3 H182689 6.094 2.135 1.080 -0.5931 -1.2981 -1.4966 3930TIP3 H282690 5.992 2.032 1.125 -1.4303 0.6260 1.2199 3931TIP3 OH282691 3.187 10.957 1.237 -0.2603 -0.6269 -0.3963 3931TIP3 H182692 3.147 10.962 1.150 -1.4959 1.4979 0.2129 3931TIP3 H282693 3.124 10.907 1.289 1.4243 -3.7045 -1.1081 3932TIP3 OH282694 1.566 3.569 15.043 -0.7205 -0.2197 -0.2452 3932TIP3 H182695 1.503 3.578 15.115 -0.8030 -0.4575 -0.2856 3932TIP3 H282696 1.515 3.590 14.964 -0.4929 0.5764 -0.1900 3933TIP3 OH282697 1.838 7.850 3.746 -0.2629 -0.3790 -0.0097 3933TIP3 H182698 1.899 7.809 3.808 0.5804 0.2735 -0.3879 3933TIP3 H282699 1.754 7.849 3.791 0.3745 0.2873 1.2633 3934TIP3 OH282700 10.044 10.196 9.768 0.0018 -0.3007 0.2750 3934TIP3 H182701 10.031 10.246 9.688 -0.4341 0.6892 0.9567 3934TIP3 H282702 9.963 10.146 9.779 -0.2409 0.1392 0.4996 3935TIP3 OH282703 11.302 10.424 10.820 -0.3131 -0.2456 -0.0168 3935TIP3 H182704 11.260 10.505 10.790 -1.4416 -0.8297 -0.0768 3935TIP3 H282705 11.251 10.354 10.779 -1.9328 -1.1049 3.1218 3936TIP3 OH282706 3.492 8.089 3.830 -0.2185 -0.2774 -0.2213 3936TIP3 H182707 3.491 7.994 3.837 -2.7581 -0.2498 1.2289 3936TIP3 H282708 3.452 8.108 3.746 -0.8728 -0.5140 0.0290 3937TIP3 OH282709 0.628 7.678 4.810 0.1133 0.2667 0.2467 3937TIP3 H182710 0.644 7.748 4.873 1.7280 -0.8491 1.1651 3937TIP3 H282711 0.715 7.653 4.779 -0.4714 -0.8630 -0.5899 3938TIP3 OH282712 6.161 3.262 1.791 -0.3061 0.0205 -0.4306 3938TIP3 H182713 6.231 3.229 1.848 -0.6967 -1.7452 -0.9007 3938TIP3 H282714 6.119 3.183 1.757 -2.0564 1.0378 -0.7552 3939TIP3 OH282715 3.916 2.377 11.064 0.6381 0.2021 0.0605 3939TIP3 H182716 3.921 2.322 11.142 -0.0226 0.5645 0.3664 3939TIP3 H282717 3.854 2.445 11.087 -0.2038 -0.1528 -1.0680 3940TIP3 OH282718 3.378 9.476 11.063 -0.0964 -0.2674 0.2967 3940TIP3 H182719 3.404 9.558 11.022 0.1854 0.1908 1.3801 3940TIP3 H282720 3.398 9.487 11.156 0.2571 -1.6844 0.4110 3941TIP3 OH282721 6.923 4.257 4.441 -0.2988 0.0175 -0.2148 3941TIP3 H182722 6.939 4.298 4.356 -1.7958 1.7529 0.2663 3941TIP3 H282723 6.874 4.177 4.420 1.2944 -0.7678 -1.0857 3942TIP3 OH282724 11.945 10.641 4.213 -0.1936 -0.4374 -0.1401 3942TIP3 H182725 11.953 10.732 4.187 1.4188 -0.1663 1.1061 3942TIP3 H282726 12.013 10.596 4.162 -0.9525 -0.9628 -0.7192 3943TIP3 OH282727 9.363 2.184 0.681 0.1491 -0.6719 0.3181 3943TIP3 H182728 9.387 2.195 0.773 -0.5202 -1.9067 0.6537 3943TIP3 H282729 9.402 2.100 0.655 1.0767 0.0650 -0.7910 3944TIP3 OH282730 9.869 0.047 3.958 0.0754 -0.0825 0.2425 3944TIP3 H182731 9.949 0.023 3.912 0.5118 -0.5477 1.2067 3944TIP3 H282732 9.878 0.141 3.975 -0.7359 0.4090 -1.8150 3945TIP3 OH282733 5.652 7.873 12.529 -0.2779 0.0995 -0.1175 3945TIP3 H182734 5.652 7.960 12.490 1.4611 0.0670 -0.3024 3945TIP3 H282735 5.666 7.814 12.454 1.4725 -0.0772 0.2888 3946TIP3 OH282736 8.533 3.100 4.305 0.5942 0.3892 0.2524 3946TIP3 H182737 8.571 3.141 4.228 -0.9896 0.2918 -0.6322 3946TIP3 H282738 8.588 3.128 4.378 1.9419 0.7205 -0.8696 3947TIP3 OH282739 6.620 8.244 3.014 0.0759 -0.2801 -0.0138 3947TIP3 H182740 6.564 8.177 3.053 1.0959 -0.7772 0.6408 3947TIP3 H282741 6.590 8.326 3.052 0.5173 -0.6714 1.2202 3948TIP3 OH282742 11.345 0.378 14.722 -0.3924 -0.0172 0.1717 3948TIP3 H182743 11.424 0.431 14.732 -0.3726 -0.3170 1.9446 3948TIP3 H282744 11.375 0.297 14.681 0.1273 0.0792 0.3625 3949TIP3 OH282745 1.847 11.679 12.520 -0.2188 0.2518 -0.6026 3949TIP3 H182746 1.829 11.604 12.464 -0.5829 0.5362 -0.8746 3949TIP3 H282747 1.917 11.649 12.579 -2.0867 -1.1694 1.0198 3950TIP3 OH282748 0.551 3.492 4.033 0.4081 0.7407 0.4552 3950TIP3 H182749 0.496 3.528 3.963 -1.0241 -3.4357 -0.8667 3950TIP3 H282750 0.639 3.489 3.995 0.0016 0.2360 -0.4717 3951TIP3 OH282751 1.493 6.335 2.373 0.2543 -0.0016 -0.1343 3951TIP3 H182752 1.432 6.408 2.376 2.4703 2.1757 -2.4438 3951TIP3 H282753 1.458 6.278 2.304 -0.6941 -0.3639 0.6286 3952TIP3 OH282754 8.522 2.142 13.624 -0.0410 -0.4288 0.0866 3952TIP3 H182755 8.434 2.171 13.602 0.1611 0.6538 0.6471 3952TIP3 H282756 8.575 2.222 13.623 0.1404 -0.3426 3.7753 3953TIP3 OH282757 5.251 9.736 2.471 -0.3136 -0.2144 -0.2699 3953TIP3 H182758 5.265 9.821 2.429 -0.4271 0.9868 2.0052 3953TIP3 H282759 5.190 9.691 2.413 -0.3399 1.2865 -1.4733 3954TIP3 OH282760 4.089 12.060 2.636 0.2329 0.1456 -0.2828 3954TIP3 H182761 4.036 12.030 2.562 1.1561 -1.1257 -0.4602 3954TIP3 H282762 4.036 12.042 2.713 -0.6208 1.2257 -0.5869 3955TIP3 OH282763 2.897 0.183 4.654 -0.0892 -0.2593 0.0642 3955TIP3 H182764 2.897 0.247 4.726 -0.3327 0.8553 -0.8972 3955TIP3 H282765 2.954 0.113 4.685 1.9450 1.4043 0.3336 3956TIP3 OH282766 10.617 7.035 10.887 0.4161 0.7020 0.2096 3956TIP3 H182767 10.704 7.023 10.925 0.0788 1.3132 1.1836 3956TIP3 H282768 10.558 7.039 10.962 -0.6850 -1.3436 -0.4648 3957TIP3 OH282769 1.292 6.729 14.712 0.1359 -0.5272 0.1115 3957TIP3 H182770 1.236 6.697 14.641 0.9524 -0.0543 -0.7500 3957TIP3 H282771 1.271 6.822 14.720 -0.3395 -0.6888 0.8625 3958TIP3 OH282772 11.082 11.227 13.740 0.1455 -0.3785 0.0505 3958TIP3 H182773 11.084 11.291 13.812 -0.9858 0.5857 -0.7343 3958TIP3 H282774 11.174 11.208 13.723 0.5052 0.7875 0.5516 3959TIP3 OH282775 0.932 1.500 13.073 1.0636 0.2416 -0.2219 3959TIP3 H182776 0.840 1.475 13.063 1.0683 0.1323 0.0095 3959TIP3 H282777 0.930 1.596 13.076 0.9234 0.2258 0.1367 3960TIP3 OH282778 5.723 12.008 5.908 0.2147 0.3918 0.2408 3960TIP3 H182779 5.766 12.011 5.994 4.2782 0.6581 -1.5758 3960TIP3 H282780 5.714 12.100 5.883 -0.0927 0.2896 -0.0251 3961TIP3 OH282781 4.633 4.959 3.978 -0.7466 -0.2087 0.0227 3961TIP3 H182782 4.665 4.871 3.960 0.6066 0.4161 -0.8176 3961TIP3 H282783 4.688 5.016 3.924 -1.3809 1.1793 0.7794 3962TIP3 OH282784 9.287 10.740 3.270 0.2118 0.1242 -0.4262 3962TIP3 H182785 9.210 10.774 3.314 0.4912 -0.8165 0.8750 3962TIP3 H282786 9.253 10.687 3.198 -0.2479 1.9444 -1.6076 3963TIP3 OH282787 6.114 11.492 10.805 0.1006 0.1683 0.0586 3963TIP3 H182788 6.028 11.471 10.770 0.4093 0.1361 -0.6943 3963TIP3 H282789 6.098 11.563 10.867 -0.1631 2.0649 -2.0413 3964TIP3 OH282790 8.310 8.433 15.206 -0.6795 -0.1353 0.1311 3964TIP3 H182791 8.248 8.483 15.258 -0.5471 1.8357 -1.5198 3964TIP3 H282792 8.361 8.498 15.159 -0.6383 -1.8057 -2.3118 3965TIP3 OH282793 11.511 4.008 12.477 -0.0146 0.8909 -0.4978 3965TIP3 H182794 11.606 3.994 12.475 -0.0172 0.7849 -0.0776 3965TIP3 H282795 11.501 4.103 12.484 0.1065 0.8239 0.9834 3966TIP3 OH282796 4.386 6.976 4.504 -0.2956 -0.6616 -0.5677 3966TIP3 H182797 4.324 6.948 4.436 1.5575 -3.0376 -1.4166 3966TIP3 H282798 4.447 7.034 4.458 -1.0028 0.5195 -0.0656 3967TIP3 OH282799 3.988 10.181 12.966 -0.5129 -0.3828 -0.0829 3967TIP3 H182800 3.910 10.142 13.006 -1.6069 0.8687 -0.9128 3967TIP3 H282801 4.034 10.222 13.039 -0.5145 -1.3069 0.4477 3968TIP3 OH282802 9.539 10.007 3.566 -0.6478 -0.0864 -0.0848 3968TIP3 H182803 9.495 9.937 3.517 -1.9299 0.6180 0.0189 3968TIP3 H282804 9.526 9.984 3.658 0.6267 -0.7193 -0.0438 3969TIP3 OH282805 11.303 10.474 1.156 -0.0848 0.3501 0.0476 3969TIP3 H182806 11.362 10.409 1.194 0.2888 0.1076 -0.9108 3969TIP3 H282807 11.217 10.452 1.192 0.1052 -0.4261 0.0580 3970TIP3 OH282808 3.202 3.598 4.117 0.6830 -0.2844 0.0126 3970TIP3 H182809 3.176 3.527 4.176 -2.3891 0.8433 0.2464 3970TIP3 H282810 3.214 3.673 4.175 0.5669 0.1495 -0.5202 3971TIP3 OH282811 4.751 3.474 5.044 -0.3343 -0.0911 0.0385 3971TIP3 H182812 4.717 3.542 4.987 -0.1125 -1.2569 -1.5570 3971TIP3 H282813 4.828 3.513 5.085 -0.7160 0.8897 -0.1662 3972TIP3 OH282814 5.253 9.503 1.358 -0.3136 -0.5404 -0.3960 3972TIP3 H182815 5.274 9.455 1.439 0.4006 0.4953 0.0669 3972TIP3 H282816 5.328 9.485 1.301 0.4027 0.7003 0.1133 3973TIP3 OH282817 7.121 1.893 2.944 -0.3512 0.0979 0.3405 3973TIP3 H182818 7.077 1.866 2.864 1.7999 -1.8696 -0.2936 3973TIP3 H282819 7.060 1.872 3.014 -0.7075 -1.9486 -0.5280 3974TIP3 OH282820 3.549 12.116 2.297 0.8153 0.3634 -0.3770 3974TIP3 H182821 3.521 12.041 2.350 1.6881 -0.8823 -1.6307 3974TIP3 H282822 3.627 12.086 2.252 0.0483 1.3337 -2.4563 3975TIP3 OH282823 6.164 11.249 11.002 -0.5519 -0.4241 0.0388 3975TIP3 H182824 6.125 11.233 10.916 -1.0678 -0.0801 0.2040 3975TIP3 H282825 6.107 11.314 11.043 0.7702 0.8925 -0.1147 3976TIP3 OH282826 3.525 9.398 1.668 0.1527 0.9316 0.7767 3976TIP3 H182827 3.455 9.332 1.659 -0.0324 1.3096 -0.7125 3976TIP3 H282828 3.585 9.359 1.732 -1.0293 0.2700 1.5385 3977TIP3 OH282829 4.378 9.513 6.110 0.5436 0.1788 -0.1342 3977TIP3 H182830 4.382 9.526 6.205 -0.6864 -1.2399 0.1574 3977TIP3 H282831 4.451 9.456 6.090 -0.0218 -0.6934 0.2170 3978TIP3 OH282832 9.941 10.850 13.533 0.0256 0.7956 -0.3952 3978TIP3 H182833 9.877 10.905 13.579 0.1700 -0.0493 0.8492 3978TIP3 H282834 10.013 10.910 13.514 0.8420 0.7702 2.2750 3979TIP3 OH282835 11.606 11.336 10.279 0.3798 0.4719 0.1256 3979TIP3 H182836 11.538 11.381 10.228 0.5362 -0.4237 -0.9310 3979TIP3 H282837 11.585 11.356 10.370 -0.9119 0.7713 -0.2059 3980TIP3 OH282838 10.475 8.070 12.491 0.2696 0.1948 0.0435 3980TIP3 H182839 10.512 8.056 12.404 -0.8542 1.2948 -0.6455 3980TIP3 H282840 10.543 8.040 12.551 1.2322 -0.1983 -1.2033 3981TIP3 OH282841 8.308 7.486 4.410 -0.1681 -0.1528 0.7006 3981TIP3 H182842 8.222 7.527 4.397 -0.0287 0.3491 1.3193 3981TIP3 H282843 8.361 7.518 4.338 -0.6558 -0.9204 -0.0191 3982TIP3 OH282844 6.110 0.191 4.945 0.4993 0.4387 -0.2722 3982TIP3 H182845 6.068 0.176 5.029 0.0059 -0.4642 -0.6710 3982TIP3 H282846 6.198 0.222 4.967 1.0328 -1.5601 0.6103 3983TIP3 OH282847 6.335 9.874 4.125 -0.2248 -0.5770 0.1719 3983TIP3 H182848 6.343 9.845 4.216 -1.4890 1.7888 1.1119 3983TIP3 H282849 6.243 9.896 4.114 0.0742 0.0407 -1.4225 3984TIP3 OH282850 0.382 4.363 13.650 -0.6010 -0.1950 0.0785 3984TIP3 H182851 0.391 4.278 13.693 0.6415 0.3013 0.8418 3984TIP3 H282852 0.354 4.342 13.561 1.6954 -1.5472 -0.3820 3985TIP3 OH282853 8.780 8.679 10.542 0.5019 -0.2019 -0.0666 3985TIP3 H182854 8.774 8.775 10.544 1.5317 -0.1460 0.5349 3985TIP3 H282855 8.844 8.657 10.609 -1.7692 -1.5099 1.8493 3986TIP3 OH282856 3.497 10.945 13.993 0.1032 -0.2490 0.4912 3986TIP3 H182857 3.565 10.966 13.929 0.0354 -0.7030 0.2704 3986TIP3 H282858 3.520 10.858 14.025 0.2047 0.0262 1.1770 3987TIP3 OH282859 10.481 11.089 5.384 0.0263 -0.1759 0.0990 3987TIP3 H182860 10.522 11.175 5.374 -1.9150 0.7259 -0.5568 3987TIP3 H282861 10.544 11.027 5.346 0.6090 1.1850 -1.2350 3988TIP3 OH282862 0.972 9.675 12.290 -0.5782 -0.0481 0.0598 3988TIP3 H182863 0.883 9.689 12.323 -0.4391 0.1981 0.3258 3988TIP3 H282864 1.025 9.661 12.368 0.2321 3.0288 0.1888 3989TIP3 OH282865 0.270 7.772 13.805 -0.1946 -0.5531 -0.5895 3989TIP3 H182866 0.243 7.860 13.778 0.7269 -0.1517 -0.2749 3989TIP3 H282867 0.264 7.773 13.901 0.3038 -0.6510 -0.5512 3990TIP3 OH282868 9.604 1.113 0.397 -0.1302 -0.4850 -0.3303 3990TIP3 H182869 9.536 1.072 0.343 0.0356 -1.0748 -0.0974 3990TIP3 H282870 9.618 1.052 0.469 0.1098 -0.0061 0.0388 3991TIP3 OH282871 2.784 6.544 12.150 0.3395 -0.4230 -0.3383 3991TIP3 H182872 2.694 6.577 12.148 0.4545 0.1880 1.7663 3991TIP3 H282873 2.775 6.455 12.185 0.4108 -1.1390 -2.0479 3992TIP3 OH282874 0.402 3.380 12.832 0.2600 0.0702 -0.3124 3992TIP3 H182875 0.339 3.426 12.776 0.3730 -1.4104 -1.7346 3992TIP3 H282876 0.364 3.385 12.919 -0.5423 1.3897 -0.7002 3993TIP3 OH282877 9.622 0.562 11.026 -0.0270 -0.1408 0.0409 3993TIP3 H182878 9.675 0.631 10.985 -1.5421 0.4110 -1.1099 3993TIP3 H282879 9.684 0.492 11.045 1.4149 1.1895 0.4439 3994TIP3 OH282880 4.815 11.151 11.614 0.6111 -0.3803 0.2561 3994TIP3 H182881 4.765 11.133 11.535 1.8694 -1.0923 -0.3997 3994TIP3 H282882 4.896 11.101 11.604 2.5926 2.5590 0.1491 3995TIP3 OH282883 9.709 5.269 10.602 -0.1780 -0.5102 -0.5409 3995TIP3 H182884 9.720 5.212 10.526 1.2066 -0.2373 -0.5744 3995TIP3 H282885 9.766 5.231 10.669 2.1552 1.7048 -1.1091 3996TIP3 OH282886 1.307 1.627 12.298 -0.3091 0.4136 0.0333 3996TIP3 H182887 1.246 1.555 12.312 -1.7997 1.4154 -0.9753 3996TIP3 H282888 1.312 1.636 12.203 1.0882 0.6488 0.1111 3997TIP3 OH282889 9.603 10.869 10.428 0.3835 -0.1080 0.4468 3997TIP3 H182890 9.566 10.944 10.474 1.2298 0.4430 0.2525 3997TIP3 H282891 9.686 10.851 10.472 0.5758 -0.4071 -0.0214 3998TIP3 OH282892 10.450 6.326 10.044 0.1496 -0.0088 0.0127 3998TIP3 H182893 10.489 6.242 10.017 0.6601 0.7590 -1.8131 3998TIP3 H282894 10.481 6.340 10.133 0.6141 -1.4348 0.0989 3999TIP3 OH282895 3.064 9.510 10.147 0.2288 0.0404 -0.2326 3999TIP3 H182896 3.037 9.492 10.057 3.6084 0.2770 -1.4764 3999TIP3 H282897 3.092 9.602 10.145 2.1808 -0.4697 0.4339 4000TIP3 OH282898 4.105 5.224 9.375 0.3749 0.0211 -0.3949 4000TIP3 H182899 4.066 5.157 9.431 0.1487 1.3552 1.1236 4000TIP3 H282900 4.181 5.255 9.424 0.4760 0.8823 -1.0646 4001TIP3 OH282901 7.683 10.284 0.431 0.4674 -0.1107 0.2306 4001TIP3 H182902 7.589 10.284 0.417 0.6594 -2.2895 -1.7955 4001TIP3 H282903 7.697 10.215 0.496 0.6495 0.7382 1.1208 4002TIP3 OH282904 4.221 10.313 12.062 0.4003 0.5080 0.1107 4002TIP3 H182905 4.170 10.235 12.039 -1.1714 1.3882 0.4990 4002TIP3 H282906 4.243 10.301 12.154 -0.1255 0.6681 0.2601 4003TIP3 OH282907 8.264 5.444 3.900 -0.7596 0.4251 0.0002 4003TIP3 H182908 8.352 5.446 3.937 -0.2975 -0.3984 -0.9991 4003TIP3 H282909 8.216 5.383 3.957 0.0828 -1.2311 -0.9657 4004TIP3 OH282910 4.583 10.553 2.142 0.1475 0.1725 -0.0408 4004TIP3 H182911 4.518 10.532 2.210 0.6230 1.6497 0.9353 4004TIP3 H282912 4.666 10.523 2.179 0.4302 1.1280 0.1278 4005TIP3 OH282913 3.589 4.132 1.015 -0.2810 0.3234 0.2899 4005TIP3 H182914 3.498 4.138 1.044 -0.5411 -0.0676 -0.4226 4005TIP3 H282915 3.616 4.043 1.038 -0.4517 0.0511 -0.5400 4006TIP3 OH282916 11.110 2.334 0.503 0.1035 0.2391 -0.2947 4006TIP3 H182917 11.101 2.393 0.578 -0.0721 -0.3457 0.1527 4006TIP3 H282918 11.173 2.268 0.532 0.7567 0.5400 -1.0099 4007TIP3 OH282919 8.793 0.368 14.307 0.6491 0.2191 0.1392 4007TIP3 H182920 8.829 0.425 14.375 1.0564 -0.0780 0.1837 4007TIP3 H282921 8.776 0.426 14.233 1.4352 0.3492 0.0421 4008TIP3 OH282922 10.148 8.804 11.776 0.4428 -0.1175 0.3837 4008TIP3 H182923 10.081 8.736 11.780 1.5112 -1.2837 -0.6122 4008TIP3 H282924 10.099 8.886 11.767 -0.8920 -1.0697 -2.2600 4009TIP3 OH282925 11.143 9.259 13.011 0.2290 0.2361 -0.1947 4009TIP3 H182926 11.106 9.289 13.094 0.2999 -1.1243 0.3545 4009TIP3 H282927 11.074 9.273 12.947 0.0695 1.0352 0.1402 4010TIP3 OH282928 10.469 3.541 3.833 -0.4944 -0.3519 -0.3204 4010TIP3 H182929 10.541 3.534 3.771 -0.0358 -2.0058 0.3676 4010TIP3 H282930 10.435 3.452 3.843 -0.8092 -0.0759 1.4964 4011TIP3 OH282931 10.706 9.683 6.106 -0.5391 -0.0660 -0.1917 4011TIP3 H182932 10.629 9.736 6.085 0.1428 1.6915 1.5168 4011TIP3 H282933 10.780 9.741 6.091 0.3329 -1.0199 0.2966 4012TIP3 OH282934 4.401 8.561 11.908 0.1927 -0.2154 -0.0679 4012TIP3 H182935 4.324 8.619 11.910 0.1042 -0.3421 0.7944 4012TIP3 H282936 4.447 8.585 11.828 2.2319 3.8093 2.0234 4013TIP3 OH282937 2.238 11.444 12.907 -0.3302 -0.2769 0.5177 4013TIP3 H182938 2.244 11.388 12.985 0.3998 0.2961 0.8912 4013TIP3 H282939 2.152 11.425 12.871 0.0441 -1.9133 0.4130 4014TIP3 OH282940 9.874 7.924 1.550 0.0430 -0.1956 0.7603 4014TIP3 H182941 9.853 7.983 1.477 0.2261 -0.7564 0.2516 4014TIP3 H282942 9.969 7.928 1.558 -0.0166 0.2727 1.3211 4015TIP3 OH282943 5.620 8.066 11.753 -0.5422 -0.7624 -0.7198 4015TIP3 H182944 5.585 8.154 11.767 0.8097 -0.5336 1.8728 4015TIP3 H282945 5.609 8.050 11.659 -2.4716 1.4114 -0.9552 4016TIP3 OH282946 11.629 9.853 1.775 -0.3088 -0.8043 -0.1455 4016TIP3 H182947 11.585 9.813 1.850 0.3462 -1.7747 -0.2655 4016TIP3 H282948 11.703 9.900 1.813 0.0210 -1.2933 -0.1741 4017TIP3 OH282949 11.625 11.493 0.310 0.5707 -0.2975 0.8562 4017TIP3 H182950 11.550 11.514 0.254 0.4783 -0.4853 0.9096 4017TIP3 H282951 11.669 11.421 0.266 0.6814 -0.2329 0.8613 4018TIP3 OH282952 0.207 8.453 1.165 -0.0116 0.2694 -0.4603 4018TIP3 H182953 0.270 8.384 1.185 -0.2576 0.4608 1.1194 4018TIP3 H282954 0.215 8.515 1.237 -0.2386 1.5927 -1.5256 4019TIP3 OH282955 7.380 7.357 11.369 0.0481 -0.1728 -0.2201 4019TIP3 H182956 7.306 7.299 11.389 0.3339 -0.9312 -1.2578 4019TIP3 H282957 7.453 7.322 11.419 -0.2604 0.5414 0.7598 4020TIP3 OH282958 11.569 11.820 11.173 -0.0244 -0.6246 0.0582 4020TIP3 H182959 11.615 11.902 11.155 1.1197 -0.7282 2.1528 4020TIP3 H282960 11.490 11.847 11.221 0.3770 -0.7149 0.7905 4021TIP3 OH282961 9.218 5.109 15.060 0.7155 -0.2720 0.4590 4021TIP3 H182962 9.129 5.123 15.094 0.2138 -2.0860 -0.0148 4021TIP3 H282963 9.275 5.154 15.122 -0.5496 1.4141 0.4679 4022TIP3 OH282964 2.863 11.501 5.508 -0.3743 0.2972 -0.0152 4022TIP3 H182965 2.770 11.480 5.493 -0.6470 1.4547 -0.0256 4022TIP3 H282966 2.872 11.503 5.603 -0.0053 -1.2116 0.0179 4023TIP3 OH282967 11.814 5.155 14.310 0.3258 0.2027 -0.1283 4023TIP3 H182968 11.809 5.102 14.390 0.2360 -1.3322 -1.1092 4023TIP3 H282969 11.724 5.183 14.295 0.0769 -0.7276 -0.4566 4024TIP3 OH282970 10.876 4.265 0.159 -0.1772 0.1186 -0.2231 4024TIP3 H182971 10.886 4.360 0.161 0.1282 0.0762 0.9773 4024TIP3 H282972 10.932 4.237 0.086 0.6735 0.7646 0.1631 4025TIP3 OH282973 9.421 9.631 2.296 -0.1347 0.2811 -0.7073 4025TIP3 H182974 9.505 9.603 2.260 -0.2262 1.0338 -1.5390 4025TIP3 H282975 9.429 9.617 2.390 0.8742 0.2361 -0.7921 4026TIP3 OH282976 5.328 1.535 14.751 -0.1524 0.2831 0.4450 4026TIP3 H182977 5.334 1.620 14.793 -0.7753 3.1110 -4.4562 4026TIP3 H282978 5.415 1.519 14.715 0.0720 -1.4589 1.6146 4027TIP3 OH282979 5.654 6.451 11.082 0.0512 -0.7523 -0.3898 4027TIP3 H182980 5.569 6.472 11.042 0.0077 3.5329 1.4919 4027TIP3 H282981 5.632 6.408 11.164 -0.1370 -1.8720 -1.0029 4028TIP3 OH282982 9.212 11.417 14.355 0.4371 0.2972 -0.4958 4028TIP3 H182983 9.138 11.363 14.328 -0.3085 1.4030 -0.7768 4028TIP3 H282984 9.218 11.405 14.450 1.1884 -1.3326 -0.7194 4029TIP3 OH282985 5.382 8.444 15.332 -0.3685 -0.7954 -0.0413 4029TIP3 H182986 5.432 8.524 15.346 -2.1459 0.3843 -0.0876 4029TIP3 H282987 5.324 8.440 15.408 -0.1547 -2.1770 0.0645 4030TIP3 OH282988 6.874 1.188 0.511 0.1173 -0.8542 0.3736 4030TIP3 H182989 6.805 1.231 0.460 0.1106 0.4674 1.4384 4030TIP3 H282990 6.914 1.126 0.450 0.7066 1.2771 -1.5089 4031TIP3 OH282991 11.483 11.729 14.466 -0.0720 -0.1804 0.0551 4031TIP3 H182992 11.479 11.802 14.404 -0.9403 -0.9950 -0.8804 4031TIP3 H282993 11.555 11.752 14.525 -0.4108 1.4882 -0.1228 4032TIP3 OH282994 7.557 10.159 0.695 0.2253 0.3205 0.2868 4032TIP3 H182995 7.644 10.130 0.722 -0.0328 -3.7516 -2.3951 4032TIP3 H282996 7.497 10.095 0.732 -1.3827 1.5524 -0.0663 4033TIP3 OH282997 9.131 1.585 2.058 -0.4884 0.3817 0.0113 4033TIP3 H182998 9.075 1.512 2.031 -1.2915 1.3199 -0.9211 4033TIP3 H282999 9.113 1.654 1.995 0.0442 1.5071 1.0559 4034TIP3 OH283000 10.672 1.703 15.191 0.3917 0.2714 0.4478 4034TIP3 H183001 10.597 1.760 15.173 0.5173 0.3644 0.2235 4034TIP3 H283002 10.745 1.742 15.143 0.7019 0.4442 1.0427 4035TIP3 OH283003 7.286 11.883 5.269 -0.1093 -0.2570 0.6208 4035TIP3 H183004 7.316 11.837 5.348 -1.3775 0.4344 1.5342 4035TIP3 H283005 7.257 11.813 5.211 4.0518 -1.1143 -0.8001 4036TIP3 OH283006 7.257 0.449 13.308 -0.3030 0.0444 -0.1997 4036TIP3 H183007 7.187 0.387 13.290 0.2472 -0.5882 -0.1904 4036TIP3 H283008 7.314 0.445 13.231 -0.7730 1.2810 -0.6533 4037TIP3 OH283009 1.061 5.254 15.256 -0.4228 0.1914 -0.3726 4037TIP3 H183010 1.094 5.165 15.245 -0.4781 0.0642 0.4394 4037TIP3 H283011 1.005 5.268 15.180 0.3317 -0.1221 -0.9948 4038TIP3 OH283012 11.016 3.429 14.859 -0.5230 0.1852 0.0275 4038TIP3 H183013 10.955 3.444 14.932 -0.8785 4.1492 -0.8369 4038TIP3 H283014 11.103 3.439 14.898 -0.4845 -1.8776 0.5833 4039TIP3 OH283015 8.976 5.314 5.630 -0.5166 0.6020 -0.3595 4039TIP3 H183016 9.023 5.392 5.661 0.0942 -0.5271 1.7398 4039TIP3 H283017 9.046 5.255 5.603 -0.7261 -0.5911 1.5465 4040TIP3 OH283018 9.761 4.338 12.940 0.3208 -0.4047 -0.0696 4040TIP3 H183019 9.741 4.251 12.907 0.7066 -1.1773 1.5864 4040TIP3 H283020 9.695 4.353 13.008 0.2900 0.5835 -0.3016 4041TIP3 OH283021 11.470 2.153 5.338 0.1844 0.5249 -0.1670 4041TIP3 H183022 11.492 2.244 5.358 0.9682 0.4635 -0.6994 4041TIP3 H283023 11.535 2.102 5.386 -0.3804 0.2336 0.2977 4042TIP3 OH283024 10.401 6.443 14.785 -0.0077 -0.2006 -0.0159 4042TIP3 H183025 10.362 6.431 14.699 -4.4464 0.2548 1.6411 4042TIP3 H283026 10.412 6.354 14.819 -0.5559 -0.3518 -0.2189 4043TIP3 OH283027 0.388 5.171 14.929 0.1148 -0.4405 0.4624 4043TIP3 H183028 0.389 5.203 15.019 -0.1842 -0.1153 0.3506 4043TIP3 H283029 0.476 5.191 14.896 0.4943 -1.3002 0.9357 4044TIP3 OH283030 1.203 10.809 0.416 0.0455 -0.5872 0.0717 4044TIP3 H183031 1.142 10.739 0.392 0.6213 -1.3694 0.8259 4044TIP3 H283032 1.159 10.855 0.487 0.2211 -1.0112 0.4626 4045TIP3 OH283033 0.559 6.946 12.901 0.4297 -0.0908 -0.0790 4045TIP3 H183034 0.508 6.926 12.980 -2.1734 -1.2838 -1.8756 4045TIP3 H283035 0.556 7.041 12.893 0.0034 -0.0227 0.8191 4046TIP3 OH283036 8.427 8.764 4.751 -0.5872 -0.2543 0.1297 4046TIP3 H183037 8.491 8.831 4.774 0.2227 -1.2115 0.7355 4046TIP3 H283038 8.350 8.814 4.722 0.1331 0.9226 0.1592 4047TIP3 OH283039 1.069 11.985 0.420 0.0116 0.5789 0.0901 4047TIP3 H183040 1.082 12.034 0.339 -1.6119 0.2577 -0.4094 4047TIP3 H283041 1.121 11.905 0.408 -1.1391 -0.0253 -1.1851 4048TIP3 OH283042 2.328 0.852 12.841 -0.0778 0.2211 -0.2141 4048TIP3 H183043 2.234 0.847 12.824 -0.5853 2.9336 1.1816 4048TIP3 H283044 2.336 0.919 12.909 2.8995 0.2102 -0.4307 4049TIP3 OH283045 6.977 0.139 12.451 0.6579 0.2110 0.4294 4049TIP3 H183046 7.034 0.215 12.459 0.3534 0.9772 -2.9716 4049TIP3 H283047 6.933 0.151 12.366 -1.4410 -2.4249 0.9952 4050TIP3 OH283048 5.685 10.039 3.950 -0.1192 -0.3275 0.2024 4050TIP3 H183049 5.759 10.012 4.005 -0.2128 1.2853 1.1887 4050TIP3 H283050 5.669 10.130 3.975 -0.4202 0.3644 -2.2477 4051TIP3 OH283051 7.423 10.984 12.573 0.2179 0.5842 -0.0921 4051TIP3 H183052 7.355 10.953 12.632 1.4642 1.8603 2.1471 4051TIP3 H283053 7.386 11.064 12.534 0.1604 0.8969 0.5889 4052TIP3 OH283054 0.662 12.073 13.675 -0.7263 -0.0782 -0.3701 4052TIP3 H183055 0.646 12.005 13.609 1.1079 0.0060 -0.9653 4052TIP3 H283056 0.644 0.032 13.629 -0.4904 -0.0643 -0.4385 4053TIP3 OH283057 5.834 0.596 2.738 0.4380 0.2526 -0.5108 4053TIP3 H183058 5.891 0.530 2.699 1.7057 0.7789 0.3760 4053TIP3 H283059 5.756 0.548 2.765 -0.9297 -0.0328 -4.3439 4054TIP3 OH283060 0.560 1.130 12.223 -0.0046 -0.1101 -0.6906 4054TIP3 H183061 0.641 1.112 12.271 -0.5524 0.6855 0.5918 4054TIP3 H283062 0.583 1.203 12.165 -0.0749 0.9867 0.5806 4055TIP3 OH283063 8.569 11.626 4.111 0.4917 0.5900 0.0604 4055TIP3 H183064 8.660 11.606 4.089 0.3985 -0.2144 0.3760 4055TIP3 H283065 8.554 11.582 4.195 -0.4914 -0.1781 -0.4896 4056TIP3 OH283066 9.858 9.363 5.614 0.1635 0.2749 -0.6363 4056TIP3 H183067 9.809 9.433 5.657 -2.3695 -0.3661 -2.2642 4056TIP3 H283068 9.838 9.284 5.665 0.9621 0.2789 -0.2948 4057TIP3 OH283069 5.455 4.157 14.281 0.2251 -0.6366 0.5803 4057TIP3 H183070 5.399 4.103 14.337 0.4039 -0.3238 1.0626 4057TIP3 H283071 5.420 4.245 14.290 -0.1395 -0.6831 -0.3027 4058TIP3 OH283072 3.955 0.834 13.315 0.4066 0.1398 -0.1066 4058TIP3 H183073 3.903 0.889 13.256 2.6265 -1.4882 -3.9207 4058TIP3 H283074 4.039 0.879 13.321 1.0873 -1.0647 -0.4233 4059TIP3 OH283075 8.844 11.991 0.816 0.1859 0.4886 0.6475 4059TIP3 H183076 8.751 12.004 0.793 -0.5132 -0.3608 2.7423 4059TIP3 H283077 8.846 11.999 0.911 2.0975 -0.5536 0.7376 4060TIP3 OH283078 10.082 11.582 3.574 -0.2433 -0.0658 0.4092 4060TIP3 H183079 10.095 11.563 3.481 -0.7755 0.0503 0.3088 4060TIP3 H283080 10.092 11.677 3.580 -0.7998 -0.0022 0.3688 4061TIP3 OH283081 4.570 3.428 14.850 -0.7732 0.4859 -0.5578 4061TIP3 H183082 4.615 3.513 14.849 -1.4584 0.8530 -0.8320 4061TIP3 H283083 4.495 3.441 14.907 0.7215 -0.8211 1.8726 4062TIP3 OH283084 1.397 3.560 0.456 -0.0748 -0.4004 0.0919 4062TIP3 H183085 1.309 3.576 0.422 0.2302 1.6528 0.1083 4062TIP3 H283086 1.412 3.467 0.443 -2.2399 -0.7897 0.0762 4063TIP3 OH283087 6.910 10.852 13.935 -0.3935 0.2586 -0.1860 4063TIP3 H183088 6.861 10.824 14.013 -0.2168 -1.5697 -0.6940 4063TIP3 H283089 6.967 10.779 13.915 -0.2312 0.8139 -1.8818 4064TIP3 OH283090 5.126 10.282 13.999 0.4886 0.6705 -0.0789 4064TIP3 H183091 5.144 10.197 14.041 -0.2733 -0.1101 -1.2643 4064TIP3 H283092 5.193 10.290 13.931 1.2295 1.5500 0.7396 4065TIP3 OH283093 10.492 8.490 3.771 0.2559 -0.1157 0.2594 4065TIP3 H183094 10.434 8.486 3.695 0.8700 -1.0307 -0.1758 4065TIP3 H283095 10.522 8.581 3.772 -1.5785 0.5218 0.8194 4066TIP3 OH283096 2.360 2.588 4.065 -0.4847 0.0701 -0.4632 4066TIP3 H183097 2.341 2.504 4.024 -0.0473 -0.6333 0.7309 4066TIP3 H283098 2.343 2.653 3.996 -1.2855 -0.9494 -1.2561 4067TIP3 OH283099 7.309 8.793 14.900 -0.0740 0.2353 0.4269 4067TIP3 H183100 7.292 8.874 14.950 1.2930 0.7857 0.0604 4067TIP3 H283101 7.248 8.796 14.827 -1.2559 0.0403 1.3865 4068TIP3 OH283102 10.505 9.274 2.899 -0.2901 0.0362 -0.2323 4068TIP3 H183103 10.518 9.224 2.819 -1.0395 0.2900 -0.5279 4068TIP3 H283104 10.539 9.361 2.879 1.6704 -0.5124 0.5181 4069TIP3 OH283105 6.218 1.088 0.250 -0.2949 -0.0242 -0.0101 4069TIP3 H183106 6.190 1.174 0.218 -0.1462 -0.4229 -1.2391 4069TIP3 H283107 6.288 1.062 0.190 1.1587 -0.0637 1.6217 4070TIP3 OH283108 11.329 12.041 12.326 0.0645 0.3350 -0.4454 4070TIP3 H183109 11.408 12.092 12.341 -0.6481 1.1878 0.5127 4070TIP3 H283110 11.360 11.953 12.305 1.3284 1.1651 -2.3364 4071TIP3 OH283111 5.104 4.555 14.117 0.4999 0.2707 -0.4755 4071TIP3 H183112 5.011 4.541 14.098 0.5216 -2.7124 0.9373 4071TIP3 H283113 5.149 4.534 14.036 -0.0070 1.3603 -1.0566 4072TIP3 OH283114 1.051 0.089 1.459 0.0895 0.3153 -0.0367 4072TIP3 H183115 1.092 0.024 1.403 -1.6022 -0.8184 -0.0472 4072TIP3 H283116 1.067 0.172 1.415 0.4368 -0.3428 -1.2001 4073TIP3 OH283117 1.380 0.777 2.091 0.2355 0.4035 -0.1966 4073TIP3 H183118 1.289 0.803 2.073 -0.2224 -0.2769 0.9719 4073TIP3 H283119 1.432 0.853 2.066 -0.6697 0.8418 -0.8047 4074TIP3 OH283120 1.630 5.910 3.913 0.1947 0.0424 0.7630 4074TIP3 H183121 1.581 5.838 3.953 -1.3719 1.0729 0.7478 4074TIP3 H283122 1.588 5.989 3.945 1.3576 0.9522 0.1036 4075TIP3 OH283123 6.834 9.002 2.612 0.4530 0.1842 0.6214 4075TIP3 H183124 6.798 8.949 2.541 -0.4154 1.4754 0.0451 4075TIP3 H283125 6.924 8.972 2.622 -0.7383 -3.4046 2.3113 4076TIP3 OH283126 5.008 8.051 14.508 -0.6587 0.5819 -0.8835 4076TIP3 H183127 5.086 8.098 14.481 -1.5565 2.8860 0.2678 4076TIP3 H283128 5.039 7.964 14.532 1.7558 1.7570 0.5805 4077TIP3 OH283129 4.017 10.361 10.651 -0.2114 0.5588 0.0706 4077TIP3 H183130 4.035 10.271 10.679 1.0141 0.6123 -0.4890 4077TIP3 H283131 3.944 10.389 10.706 -0.1840 -0.5567 0.7000 4078TIP3 OH283132 7.394 11.370 14.543 0.0334 0.2792 -0.5242 4078TIP3 H183133 7.353 11.288 14.516 1.0280 -0.8074 1.0606 4078TIP3 H283134 7.364 11.434 14.479 -1.6305 -1.0887 -1.2062 4079TIP3 OH283135 4.187 4.069 15.227 0.0907 0.3635 0.3098 4079TIP3 H183136 4.130 4.093 15.154 2.0655 0.4752 -1.2852 4079TIP3 H283137 4.273 4.103 15.202 0.8907 0.1437 2.5764 4080TIP3 OH283138 11.805 9.275 10.639 -0.2501 0.7708 -0.4511 4080TIP3 H183139 11.760 9.279 10.723 1.1775 -2.3972 0.6371 4080TIP3 H283140 11.735 9.263 10.575 -1.2778 -2.9215 1.0572 4081TIP3 OH283141 4.572 10.111 0.150 -0.0866 -0.1432 0.4233 4081TIP3 H183142 4.524 10.054 0.091 0.5704 0.6350 -0.8915 4081TIP3 H283143 4.664 10.090 0.135 0.0968 0.1928 1.0400 4082TIP3 OH283144 9.972 0.454 3.294 0.1281 -1.0509 -0.2664 4082TIP3 H183145 10.001 0.500 3.373 -0.6449 -0.1482 -0.4860 4082TIP3 H283146 9.983 0.518 3.224 -0.6990 -1.2920 -0.6290 4083TIP3 OH283147 4.564 4.879 0.500 -0.0374 0.4619 -0.2971 4083TIP3 H183148 4.610 4.931 0.434 -0.8535 1.6307 0.0371 4083TIP3 H283149 4.472 4.902 0.489 -0.5972 -1.7300 -0.8610 4084TIP3 OH283150 9.437 0.672 0.731 0.1305 0.3928 -1.0469 4084TIP3 H183151 9.444 0.737 0.801 -1.2153 -0.1562 -0.3703 4084TIP3 H283152 9.343 0.665 0.713 -0.0183 -2.7089 0.2568 4085TIP3 OH283153 1.320 3.863 4.410 0.0702 0.3042 -0.3077 4085TIP3 H183154 1.408 3.829 4.394 -0.1085 -0.2949 -0.0451 4085TIP3 H283155 1.334 3.949 4.450 0.5769 -0.7330 1.8695 4086TIP3 OH283156 6.987 11.126 11.837 -0.5265 -0.4293 0.2823 4086TIP3 H183157 6.916 11.165 11.887 -1.4097 -0.9405 -0.5581 4086TIP3 H283158 6.960 11.035 11.823 1.9681 -1.8030 3.1486 4087TIP3 OH283159 2.361 9.389 14.216 0.1873 0.5307 -0.1822 4087TIP3 H183160 2.310 9.456 14.170 -0.8209 -1.0444 -1.4684 4087TIP3 H283161 2.295 9.337 14.263 0.7188 -0.7453 -0.8072 4088TIP3 OH283162 3.197 3.650 14.349 0.1330 -0.6687 0.4100 4088TIP3 H183163 3.218 3.630 14.258 0.1774 -0.9545 0.4809 4088TIP3 H283164 3.116 3.701 14.345 -0.8390 -2.1566 0.2998 4089TIP3 OH283165 11.628 3.534 2.149 -0.0907 0.2354 -0.0910 4089TIP3 H183166 11.608 3.556 2.058 -1.5349 2.1278 0.6197 4089TIP3 H283167 11.627 3.618 2.195 0.2096 -0.7217 1.7616 4090TIP3 OH283168 4.445 2.356 10.145 -0.2551 -0.1842 0.7199 4090TIP3 H183169 4.520 2.413 10.126 -0.3353 -0.3177 -0.0267 4090TIP3 H283170 4.383 2.375 10.076 -1.9417 1.6498 2.5976 4091TIP3 OH283171 2.988 1.500 12.684 -0.8017 0.3428 1.2659 4091TIP3 H183172 3.061 1.480 12.625 -1.3207 1.8784 0.0218 4091TIP3 H283173 3.025 1.563 12.746 -0.1243 -1.6217 2.9874 4092TIP3 OH283174 9.589 7.462 0.894 -0.5627 -0.3681 0.0344 4092TIP3 H183175 9.540 7.529 0.846 1.1108 0.6148 -0.3615 4092TIP3 H283176 9.529 7.433 0.963 -1.7918 0.5793 -0.5999 4093TIP3 OH283177 4.883 8.695 9.408 0.2744 0.5104 -0.1429 4093TIP3 H183178 4.832 8.677 9.488 2.3780 3.1743 1.9999 4093TIP3 H283179 4.817 8.709 9.340 -1.6717 -0.3064 1.4656 4094TIP3 OH283180 9.872 7.787 11.292 0.0382 -0.4371 0.3728 4094TIP3 H183181 9.866 7.738 11.374 0.4720 1.6529 1.7528 4094TIP3 H283182 9.913 7.726 11.230 -1.1564 -2.3840 1.3950 4095TIP3 OH283183 5.595 3.044 10.958 -0.1977 0.0993 0.2613 4095TIP3 H183184 5.651 3.053 10.881 -0.8569 0.5498 -0.1875 4095TIP3 H283185 5.635 2.975 11.010 -0.4502 -1.1309 -1.1203 4096TIP3 OH283186 1.758 8.318 11.805 -0.1770 -0.1909 0.5963 4096TIP3 H183187 1.831 8.277 11.759 -1.9087 -0.6153 -1.9904 4096TIP3 H283188 1.785 8.409 11.818 1.5794 -0.8093 1.6168 4097TIP3 OH283189 2.009 1.129 3.549 -0.1823 -0.4285 0.1511 4097TIP3 H183190 1.960 1.198 3.594 -0.5230 -0.5600 -0.0142 4097TIP3 H283191 2.093 1.169 3.529 -1.4111 1.0334 -2.7516 4098TIP3 OH283192 3.154 9.008 14.845 -0.2533 -0.5287 0.0359 4098TIP3 H183193 3.191 8.979 14.762 1.4101 3.4591 -0.8088 4098TIP3 H283194 3.229 9.036 14.898 -1.4777 -0.2706 1.7459 4099TIP3 OH283195 3.467 11.526 11.830 0.2988 0.5070 -0.2560 4099TIP3 H183196 3.398 11.562 11.774 -1.1582 1.1006 1.8159 4099TIP3 H283197 3.480 11.437 11.797 0.0814 1.0731 -2.0081 4100TIP3 OH283198 10.387 10.631 12.510 -0.3779 -0.1629 0.0833 4100TIP3 H183199 10.344 10.560 12.462 -0.1571 -1.2176 1.4017 4100TIP3 H283200 10.336 10.640 12.591 1.9037 -1.5992 1.7966 4101TIP3 OH283201 3.953 8.698 4.610 -0.3302 -0.1558 -0.0327 4101TIP3 H183202 3.889 8.636 4.575 0.2506 -1.1007 0.5627 4101TIP3 H283203 3.922 8.784 4.579 -0.2841 -0.8604 -2.1985 4102TIP3 OH283204 5.573 0.353 4.661 0.7074 0.4241 -0.0146 4102TIP3 H183205 5.489 0.316 4.687 0.5081 -0.2076 -1.4515 4102TIP3 H283206 5.638 0.303 4.710 0.2564 1.6263 1.9387 4103TIP3 OH283207 0.812 12.014 2.985 0.5421 -0.4243 -0.9434 4103TIP3 H183208 0.907 12.005 2.995 0.6607 -0.5453 -2.0945 4103TIP3 H283209 0.776 11.930 3.014 0.6956 -0.0568 0.3918 4104TIP3 OH283210 11.548 2.430 5.352 -0.6210 0.0953 -0.4500 4104TIP3 H183211 11.565 2.445 5.445 -1.8015 -2.1838 0.2056 4104TIP3 H283212 11.487 2.500 5.327 0.6837 1.4827 0.1146 4105TIP3 OH283213 6.375 3.524 0.124 0.1706 -1.0900 0.0322 4105TIP3 H183214 6.419 3.455 0.175 0.5019 -0.9155 -0.0137 4105TIP3 H283215 6.312 3.562 0.186 -0.4639 -1.8461 -0.1263 4106TIP3 OH283216 7.587 9.967 13.626 -0.4277 0.0230 0.6426 4106TIP3 H183217 7.507 9.935 13.668 -0.3138 0.6618 1.3470 4106TIP3 H283218 7.656 9.951 13.690 -0.1951 0.6464 0.5500 4107TIP3 OH283219 10.316 3.948 12.078 -0.3919 -0.7563 0.2597 4107TIP3 H183220 10.310 3.872 12.020 -0.9338 -0.5109 -0.0146 4107TIP3 H283221 10.236 3.997 12.061 -0.6102 -0.7268 1.2947 4108TIP3 OH283222 3.370 0.483 2.752 0.0292 0.0005 0.0373 4108TIP3 H183223 3.372 0.568 2.708 0.6447 -0.1206 -0.1879 4108TIP3 H283224 3.459 0.472 2.787 -0.4375 0.0794 1.3023 4109TIP3 OH283225 9.736 8.764 11.576 0.4619 0.3574 0.3363 4109TIP3 H183226 9.789 8.837 11.609 1.7514 -0.6851 0.6502 4109TIP3 H283227 9.800 8.702 11.541 -0.5571 -0.8846 0.6061 4110TIP3 OH283228 4.493 4.696 11.970 0.0389 -1.0109 0.6814 4110TIP3 H183229 4.498 4.604 11.942 2.0993 -0.5112 -0.8458 4110TIP3 H283230 4.562 4.740 11.920 0.3224 1.0369 2.7143 4111TIP3 OH283231 2.739 11.333 10.776 0.1204 0.4005 -0.2219 4111TIP3 H183232 2.660 11.337 10.721 0.4097 -2.7813 -1.0336 4111TIP3 H283233 2.737 11.246 10.815 3.5811 -0.1038 -0.8576 4112TIP3 OH283234 8.341 9.565 1.912 0.1296 -0.3189 0.1719 4112TIP3 H183235 8.372 9.636 1.968 0.8278 0.4403 -1.1318 4112TIP3 H283236 8.281 9.607 1.850 1.0765 -0.6957 -1.0505 4113TIP3 OH283237 0.676 2.607 3.893 -0.0689 -0.2103 -0.1213 4113TIP3 H183238 0.709 2.554 3.821 -1.5402 0.4025 -1.3228 4113TIP3 H283239 0.622 2.548 3.945 0.7366 -0.5787 0.3079 4114TIP3 OH283240 9.492 0.733 2.291 0.3163 -0.0465 0.1901 4114TIP3 H183241 9.514 0.747 2.383 2.6182 0.7302 -0.4039 4114TIP3 H283242 9.419 0.671 2.293 -1.4437 1.9220 2.5710 4115TIP3 OH283243 12.055 2.111 13.676 -0.0871 0.3173 -0.2150 4115TIP3 H183244 12.092 2.027 13.701 -1.0964 0.0260 0.3577 4115TIP3 H283245 11.964 2.091 13.652 -0.7143 1.4169 1.1519 4116TIP3 OH283246 0.344 3.836 3.812 -0.2491 0.3359 0.0448 4116TIP3 H183247 0.419 3.859 3.866 1.5935 -1.4994 -1.6019 4116TIP3 H283248 0.329 3.913 3.757 2.3262 -0.2125 -1.5918 4117TIP3 OH283249 7.765 11.220 14.316 -0.1136 0.1341 -0.0734 4117TIP3 H183250 7.851 11.221 14.274 -0.5030 -1.6148 -1.0075 4117TIP3 H283251 7.724 11.139 14.284 -1.3321 -0.0853 1.9034 4118TIP3 OH283252 11.223 2.427 4.076 -0.3617 -0.6236 -0.2567 4118TIP3 H183253 11.273 2.459 4.152 -1.3877 0.4610 -0.0100 4118TIP3 H283254 11.138 2.470 4.084 -0.8315 -1.2919 -1.4815 4119TIP3 OH283255 9.223 10.863 2.015 -0.2858 0.2411 0.3470 4119TIP3 H183256 9.177 10.843 2.096 0.9910 0.5152 1.1741 4119TIP3 H283257 9.298 10.916 2.043 0.3673 0.0460 -0.9751 4120TIP3 OH283258 0.460 11.260 10.706 0.1844 0.3347 0.5365 4120TIP3 H183259 0.534 11.258 10.766 0.1648 -2.6362 0.6245 4120TIP3 H283260 0.494 11.220 10.626 -0.8389 0.6756 -0.0826 4121TIP3 OH283261 4.924 6.312 14.051 -0.3186 -0.1435 0.0991 4121TIP3 H183262 4.963 6.254 14.116 0.9343 0.8848 0.3077 4121TIP3 H283263 4.994 6.374 14.029 -1.3445 0.7602 -0.7329 4122TIP3 OH283264 11.811 9.445 11.793 0.9884 -0.8765 0.0888 4122TIP3 H183265 11.806 9.368 11.850 -2.9133 -1.6137 -0.9689 4122TIP3 H283266 11.771 9.417 11.711 0.1999 2.0300 -0.6476 4123TIP3 OH283267 3.520 11.958 0.872 0.2207 0.1829 -0.0117 4123TIP3 H183268 3.482 11.934 0.788 1.1049 0.4090 -0.4959 4123TIP3 H283269 3.583 12.028 0.851 -0.1843 0.8618 0.9588 4124TIP3 OH283270 8.337 8.426 14.766 0.7532 1.0178 -0.0698 4124TIP3 H183271 8.417 8.427 14.818 0.2067 -0.4201 0.8517 4124TIP3 H283272 8.315 8.519 14.754 0.8675 1.4254 2.3574 4125TIP3 OH283273 11.704 7.583 1.090 0.0929 0.6482 -0.2277 4125TIP3 H183274 11.647 7.509 1.070 0.7753 0.8290 -3.4696 4125TIP3 H283275 11.663 7.657 1.045 2.2446 0.9906 -1.7592 4126TIP3 OH283276 8.990 1.189 5.106 -1.0093 -0.1999 0.1736 4126TIP3 H183277 9.073 1.190 5.153 0.0445 0.8982 -1.6010 4126TIP3 H283278 8.925 1.166 5.172 0.8146 -2.1523 1.3993 4127TIP3 OH283279 8.840 9.994 10.866 -0.6505 0.2139 0.5457 4127TIP3 H183280 8.920 10.045 10.877 1.0616 -1.9951 -1.0062 4127TIP3 H283281 8.774 10.044 10.914 1.7563 1.7863 2.4671 4128TIP3 OH283282 1.656 4.233 0.679 0.1621 0.2185 -0.0861 4128TIP3 H183283 1.608 4.193 0.751 0.7020 -1.5402 -0.6446 4128TIP3 H283284 1.742 4.190 0.681 0.5629 0.9221 -1.1069 4129TIP3 OH283285 7.524 6.520 12.193 -0.7268 -0.5928 0.3288 4129TIP3 H183286 7.461 6.526 12.121 -0.9405 1.0684 0.6096 4129TIP3 H283287 7.586 6.454 12.165 -0.8203 -0.0032 -1.3935 4130TIP3 OH283288 2.609 1.446 13.312 -0.3141 0.6552 -0.0572 4130TIP3 H183289 2.649 1.532 13.327 -0.3917 1.2021 -2.6143 4130TIP3 H283290 2.534 1.444 13.372 -0.0002 2.1362 0.4251 4131TIP3 OH283291 5.615 9.385 2.219 -0.6066 0.1948 -0.4342 4131TIP3 H183292 5.608 9.313 2.157 -1.1348 0.1390 -0.3115 4131TIP3 H283293 5.566 9.457 2.179 -0.4877 0.3312 -0.3358 4132TIP3 OH283294 5.356 11.163 1.375 -0.4851 -0.2849 -0.1812 4132TIP3 H183295 5.392 11.251 1.384 -0.8875 -0.1805 0.4952 4132TIP3 H283296 5.345 11.151 1.281 -0.0600 0.2376 -0.3006 4133TIP3 OH283297 6.420 10.255 1.132 -0.1114 -0.2546 0.9950 4133TIP3 H183298 6.437 10.161 1.125 -0.2667 -0.4177 2.4786 4133TIP3 H283299 6.448 10.278 1.221 1.5475 1.4646 0.1152 4134TIP3 OH283300 10.364 7.775 0.638 -0.3728 -0.6965 0.0023 4134TIP3 H183301 10.390 7.728 0.717 0.8327 2.1359 1.4345 4134TIP3 H283302 10.273 7.749 0.623 -1.9136 1.2043 4.4664 4135TIP3 OH283303 3.422 5.819 11.945 0.5406 -0.0263 0.0520 4135TIP3 H183304 3.368 5.888 11.984 0.0352 0.3951 -1.3372 4135TIP3 H283305 3.512 5.846 11.962 0.3611 1.2497 -0.8661 4136TIP3 OH283306 10.799 10.657 14.787 -0.1396 0.1146 0.6961 4136TIP3 H183307 10.752 10.734 14.818 -0.3486 1.4266 -2.4952 4136TIP3 H283308 10.731 10.596 14.762 0.0029 -0.4285 1.6000 4137TIP3 OH283309 1.372 5.260 6.692 0.3485 0.0382 -0.1196 4137TIP3 H183310 1.328 5.334 6.650 1.5265 -0.9039 -3.2706 4137TIP3 H283311 1.451 5.298 6.730 -0.7907 0.9345 1.4949 4138TIP3 OH283312 6.887 9.268 3.198 0.2300 -0.1458 0.4442 4138TIP3 H183313 6.938 9.188 3.203 -0.8516 -0.8227 0.8757 4138TIP3 H283314 6.809 9.244 3.149 -0.5805 0.3700 1.4399 4139TIP3 OH283315 8.982 7.568 0.530 -0.0252 -0.0014 0.2229 4139TIP3 H183316 8.971 7.642 0.470 1.2658 0.6358 0.7300 4139TIP3 H283317 8.946 7.600 0.614 -0.7556 -0.4662 0.0914 4140TIP3 OH283318 0.250 3.724 3.397 0.4664 0.1680 -0.0930 4140TIP3 H183319 0.207 3.668 3.461 -0.5556 -0.7094 -1.5083 4140TIP3 H283320 0.337 3.741 3.435 -0.0540 -0.4327 1.4396 4141TIP3 OH283321 11.643 8.410 15.142 0.1236 0.0270 0.0354 4141TIP3 H183322 11.567 8.466 15.157 0.6599 0.6670 0.3973 4141TIP3 H283323 11.705 8.434 15.210 0.8952 -0.0630 -0.6145 4142TIP3 OH283324 4.710 7.165 4.992 0.4629 0.3412 -0.0439 4142TIP3 H183325 4.763 7.235 4.954 -0.1152 0.6079 -0.3606 4142TIP3 H283326 4.766 7.087 4.987 0.7708 0.5897 -0.5125 4143TIP3 OH283327 6.881 9.339 1.591 0.0288 0.1222 0.1844 4143TIP3 H183328 6.910 9.407 1.652 -1.6626 0.8137 0.2547 4143TIP3 H283329 6.917 9.258 1.627 -0.5254 0.5808 1.8490 4144TIP3 OH283330 10.409 2.306 13.556 -0.1906 0.2379 0.1581 4144TIP3 H183331 10.444 2.282 13.641 0.5147 -0.5402 -0.3336 4144TIP3 H283332 10.351 2.234 13.532 0.9285 -0.3933 -0.7544 4145TIP3 OH283333 9.904 6.189 3.290 -0.0867 0.4982 -0.2204 4145TIP3 H183334 9.965 6.115 3.287 1.8951 2.0042 0.4020 4145TIP3 H283335 9.847 6.176 3.214 1.8149 -0.3914 -1.5971 4146TIP3 OH283336 10.908 5.477 5.427 0.2024 0.5460 -0.3756 4146TIP3 H183337 10.815 5.460 5.409 0.5520 0.2311 -1.9706 4146TIP3 H283338 10.907 5.553 5.486 -1.1101 -0.4731 1.0241 4147TIP3 OH283339 9.574 7.349 12.245 -0.2680 -0.5602 0.1590 4147TIP3 H183340 9.581 7.273 12.187 -0.4893 0.2136 -0.9165 4147TIP3 H283341 9.484 7.380 12.232 -0.1898 -0.1403 0.6079 4148TIP3 OH283342 8.011 3.720 12.643 0.4514 0.0478 0.4997 4148TIP3 H183343 7.967 3.719 12.558 2.5375 0.9675 -0.6586 4148TIP3 H283344 7.943 3.695 12.706 -1.6429 1.2598 -1.1801 4149TIP3 OH283345 0.671 1.064 1.997 -0.2905 0.0990 -0.1284 4149TIP3 H183346 0.667 1.105 2.084 -0.4193 1.3412 -0.7007 4149TIP3 H283347 0.674 1.138 1.936 -2.4967 -0.7026 -1.3183 4150TIP3 OH283348 8.430 1.262 10.020 0.0064 -0.2072 0.1347 4150TIP3 H183349 8.410 1.243 10.111 1.1758 -0.8017 0.2968 4150TIP3 H283350 8.522 1.235 10.010 -0.2569 -0.6490 -1.3435 4151TIP3 OH283351 10.263 2.315 4.758 -0.3425 -0.2231 -0.7472 4151TIP3 H183352 10.330 2.276 4.814 -0.1709 0.4631 -0.4714 4151TIP3 H283353 10.284 2.283 4.670 0.1711 -0.2407 -0.6199 4152TIP3 OH283354 2.479 0.599 2.752 0.4632 0.1291 -0.1289 4152TIP3 H183355 2.468 0.516 2.797 -0.2181 0.3178 0.0683 4152TIP3 H283356 2.510 0.660 2.819 -0.5149 0.4010 0.0865 4153TIP3 OH283357 7.683 9.541 12.396 0.3615 -0.1272 0.3418 4153TIP3 H183358 7.688 9.505 12.307 -0.0471 1.1054 -0.2092 4153TIP3 H283359 7.597 9.513 12.428 0.2902 -0.1402 0.1414 4154TIP3 OH283360 5.565 12.111 9.028 -0.1780 -0.3561 0.0609 4154TIP3 H183361 5.481 12.090 9.069 0.1037 0.7162 1.2261 4154TIP3 H283362 5.628 12.054 9.072 0.1403 0.8651 1.2499 4155TIP3 OH283363 2.071 0.646 0.934 -0.0007 -0.8073 -0.1904 4155TIP3 H183364 2.091 0.674 0.845 0.4509 -2.0801 -0.5205 4155TIP3 H283365 2.012 0.571 0.923 1.1266 -1.8322 0.5025 4156TIP3 OH283366 9.746 10.750 4.125 -1.0509 0.1440 -0.9274 4156TIP3 H183367 9.761 10.839 4.157 -0.1565 -1.0010 2.3034 4156TIP3 H283368 9.819 10.733 4.066 -0.7397 1.2542 -0.8869 4157TIP3 OH283369 4.733 8.042 12.324 -0.2002 0.4684 0.1252 4157TIP3 H183370 4.811 8.088 12.356 0.7815 -1.7321 1.1006 4157TIP3 H283371 4.684 8.109 12.275 1.3041 2.4164 1.1252 4158TIP3 OH283372 9.037 5.498 11.620 0.3880 -0.4423 0.1153 4158TIP3 H183373 9.000 5.546 11.694 1.3873 -0.0992 0.4036 4158TIP3 H283374 9.005 5.545 11.543 -0.4776 -0.6708 0.3222 4159TIP3 OH283375 0.291 8.573 13.275 -0.7284 0.2737 -0.0193 4159TIP3 H183376 0.354 8.610 13.336 -0.2720 -0.6801 0.1090 4159TIP3 H283377 0.319 8.482 13.263 -1.9210 -0.0938 -0.1778 4160TIP3 OH283378 7.207 11.270 10.486 -0.0692 -0.1020 0.1447 4160TIP3 H183379 7.224 11.177 10.476 -0.3254 0.0645 -2.8118 4160TIP3 H283380 7.294 11.310 10.491 0.0937 -0.3948 -0.2793 4161TIP3 OH283381 4.184 6.650 11.750 -0.1749 -0.2113 0.0888 4161TIP3 H183382 4.091 6.638 11.733 -0.5693 0.5988 1.5183 4161TIP3 H283383 4.220 6.561 11.752 -1.1107 -0.5924 0.5299 4162TIP3 OH283384 9.772 1.894 12.384 0.3836 -0.6041 1.0337 4162TIP3 H183385 9.793 1.927 12.296 1.8812 -0.9237 1.2421 4162TIP3 H283386 9.752 1.972 12.435 -2.7412 -0.5452 -0.0891 4163TIP3 OH283387 2.848 11.202 13.320 -0.3021 -0.4353 0.4243 4163TIP3 H183388 2.764 11.157 13.305 0.7913 -1.7054 -3.0030 4163TIP3 H283389 2.828 11.295 13.307 -1.3996 -0.5657 1.0370 4164TIP3 OH283390 4.959 2.935 1.058 -0.3211 -0.1235 -0.4558 4164TIP3 H183391 4.975 2.945 1.151 0.9313 -1.4254 -0.5125 4164TIP3 H283392 4.999 3.013 1.018 -1.0853 0.5648 0.0752 4165TIP3 OH283393 5.313 9.965 14.569 0.6660 -0.0083 -0.8673 4165TIP3 H183394 5.352 9.940 14.485 0.7014 -1.8928 -0.3445 4165TIP3 H283395 5.285 9.882 14.607 -1.9942 1.0549 -0.2816 4166TIP3 OH283396 1.525 1.588 10.781 0.0910 0.2215 -0.5254 4166TIP3 H183397 1.504 1.555 10.693 -1.5354 2.3576 -1.0424 4166TIP3 H283398 1.577 1.667 10.764 -0.2904 0.6861 0.4276 4167TIP3 OH283399 5.874 7.235 11.045 -0.0893 0.6048 0.1654 4167TIP3 H183400 5.968 7.235 11.024 -0.2657 1.1722 -0.6533 4167TIP3 H283401 5.851 7.327 11.051 -1.3923 0.6687 -3.4087 4168TIP3 OH283402 4.663 2.782 5.028 0.1443 0.0691 0.4996 4168TIP3 H183403 4.617 2.865 5.041 0.6447 0.2738 1.0444 4168TIP3 H283404 4.671 2.744 5.116 0.7846 -0.0739 0.3905 4169TIP3 OH283405 12.030 4.336 14.985 -0.6117 0.1849 0.2534 4169TIP3 H183406 12.003 4.334 15.077 -1.6092 -0.0104 -0.0340 4169TIP3 H283407 12.104 4.275 14.981 -0.9028 -0.2239 0.8280 4170TIP3 OH283408 4.863 8.995 12.021 -0.0295 -0.5978 0.2494 4170TIP3 H183409 4.929 8.927 12.008 -0.5069 -0.8945 -0.6562 4170TIP3 H283410 4.875 9.022 12.112 1.9147 -0.0383 -0.1370 4171TIP3 OH283411 7.346 4.890 1.560 0.9408 0.2351 0.4944 4171TIP3 H183412 7.307 4.827 1.499 -2.0412 -0.2859 2.6666 4171TIP3 H283413 7.411 4.840 1.608 0.9828 -0.2496 -0.0559 4172TIP3 OH283414 3.062 8.296 2.173 0.3245 -0.1675 0.5699 4172TIP3 H183415 3.117 8.330 2.102 -0.3230 -0.7014 -0.1975 4172TIP3 H283416 3.108 8.218 2.204 -0.3990 -1.1221 -0.6590 4173TIP3 OH283417 1.780 1.672 14.219 -0.1059 -0.0207 -0.0660 4173TIP3 H183418 1.864 1.664 14.263 -0.1133 -0.2772 -0.0981 4173TIP3 H283419 1.799 1.720 14.139 -0.2855 1.5034 0.7764 4174TIP3 OH283420 2.275 6.662 10.682 -0.0567 0.7613 0.3543 4174TIP3 H183421 2.367 6.654 10.657 0.0097 -1.1248 1.0264 4174TIP3 H283422 2.254 6.754 10.667 2.8103 2.0576 3.0407 4175TIP3 OH283423 10.215 1.452 5.719 0.2161 -0.0907 0.2443 4175TIP3 H183424 10.146 1.386 5.718 0.4520 -0.3438 0.3249 4175TIP3 H283425 10.287 1.410 5.767 0.6888 -0.1007 -0.4675 4176TIP3 OH283426 2.284 11.041 4.648 0.6058 0.5519 0.0405 4176TIP3 H183427 2.380 11.042 4.647 0.6174 0.6921 0.7235 4176TIP3 H283428 2.260 11.115 4.704 0.1599 -0.8847 1.8396 4177TIP3 OH283429 4.295 3.361 2.469 0.1385 0.4634 0.7861 4177TIP3 H183430 4.259 3.393 2.552 -0.3343 2.0500 0.0121 4177TIP3 H283431 4.367 3.421 2.450 0.6082 -0.2368 0.3035 4178TIP3 OH283432 1.656 2.673 15.135 0.6751 0.1170 -0.3999 4178TIP3 H183433 1.715 2.643 15.066 0.4029 -0.1824 -0.5074 4178TIP3 H283434 1.612 2.750 15.098 1.5435 0.8032 -0.0393 4179TIP3 OH283435 11.823 10.030 11.648 0.3386 0.0119 0.4438 4179TIP3 H183436 11.799 10.111 11.691 0.1329 -0.2388 0.8086 4179TIP3 H283437 11.896 10.053 11.591 0.2238 0.4668 0.4814 4180TIP3 OH283438 1.288 9.428 0.470 0.1607 -0.0612 0.0426 4180TIP3 H183439 1.291 9.351 0.526 1.4559 0.5818 0.9005 4180TIP3 H283440 1.338 9.494 0.517 2.3200 0.1842 -2.3588 4181TIP3 OH283441 11.641 7.806 13.041 -0.1645 -0.0988 -0.0938 4181TIP3 H183442 11.627 7.864 13.116 -1.7003 1.2644 -1.3285 4181TIP3 H283443 11.553 7.780 13.014 0.2167 0.5372 -2.1792 4182TIP3 OH283444 2.558 5.324 12.151 -0.1127 0.6120 0.6412 4182TIP3 H183445 2.523 5.254 12.095 5.5894 -1.5371 -0.9214 4182TIP3 H283446 2.554 5.287 12.240 0.2863 -0.5291 0.2009 4183TIP3 OH283447 11.183 7.031 4.696 -0.0566 -0.7506 -0.4321 4183TIP3 H183448 11.249 7.094 4.727 -0.8007 0.6747 -1.6295 4183TIP3 H283449 11.217 6.946 4.723 0.8054 0.1634 1.5940 4184TIP3 OH283450 6.995 9.117 12.541 0.4855 -0.3815 -0.0157 4184TIP3 H183451 6.988 9.205 12.579 0.5469 -0.5114 0.2980 4184TIP3 H283452 6.977 9.130 12.448 0.6450 -0.0132 0.0024 4185TIP3 OH283453 5.297 2.988 4.756 -0.1530 0.0981 0.6753 4185TIP3 H183454 5.247 3.056 4.802 -1.5541 -0.5031 0.1220 4185TIP3 H283455 5.301 3.020 4.666 -0.8844 -0.5510 0.3948 4186TIP3 OH283456 9.379 10.521 9.538 0.2004 -0.2016 0.2436 4186TIP3 H183457 9.468 10.490 9.555 1.1734 0.4212 -2.9715 4186TIP3 H283458 9.358 10.486 9.451 -1.4680 2.1704 -0.4111 4187TIP3 OH283459 10.054 11.058 10.768 -0.3190 0.2265 0.1976 4187TIP3 H183460 10.128 11.061 10.707 -0.3311 3.5375 0.1489 4187TIP3 H283461 10.069 10.979 10.820 3.3395 0.7359 0.2359 4188TIP3 OH283462 7.302 3.332 4.953 0.3352 0.4527 -0.4831 4188TIP3 H183463 7.221 3.312 4.999 0.4180 2.0857 0.4272 4188TIP3 H283464 7.282 3.318 4.860 -0.2475 -1.4940 -0.1141 4189TIP3 OH283465 2.335 4.282 11.267 -0.2377 -0.0702 -0.3787 4189TIP3 H183466 2.409 4.332 11.233 0.2840 -1.9790 -2.2713 4189TIP3 H283467 2.320 4.318 11.354 1.6571 1.6784 -0.6939 4190TIP3 OH283468 1.744 8.620 13.826 -0.2904 -0.1905 0.0707 4190TIP3 H183469 1.714 8.583 13.909 -1.5662 1.9276 0.6236 4190TIP3 H283470 1.749 8.715 13.843 -0.5299 0.2800 -2.2601 4191TIP3 OH283471 5.842 11.921 5.041 0.1030 0.5211 -0.1302 4191TIP3 H183472 5.878 11.970 4.967 -0.9890 -1.0290 -1.7259 4191TIP3 H283473 5.908 11.854 5.059 -1.0395 -1.1100 -1.8108 4192TIP3 OH283474 7.587 5.594 2.047 -0.1296 -0.0453 1.0499 4192TIP3 H183475 7.563 5.509 2.084 -0.4344 0.2392 1.5141 4192TIP3 H283476 7.683 5.593 2.045 -0.1322 -1.2604 -0.9984 4193TIP3 OH283477 9.349 8.618 9.600 0.8616 0.5407 0.1232 4193TIP3 H183478 9.272 8.588 9.553 0.5867 1.5206 -0.0525 4193TIP3 H283479 9.404 8.539 9.608 -0.1904 -0.1935 0.3554 4194TIP3 OH283480 9.885 1.805 0.916 -0.0835 -0.0144 -0.2061 4194TIP3 H183481 9.829 1.863 0.968 1.7128 -0.4188 2.3396 4194TIP3 H283482 9.830 1.729 0.899 -1.0584 0.5737 0.2035 4195TIP3 OH283483 4.593 1.002 12.630 0.2175 0.1077 -0.5295 4195TIP3 H183484 4.543 1.008 12.549 1.8638 1.4608 -1.5272 4195TIP3 H283485 4.647 0.924 12.619 0.4456 0.2948 -0.7482 4196TIP3 OH283486 1.701 4.349 14.863 -0.0045 -0.1760 -0.5288 4196TIP3 H183487 1.690 4.281 14.796 -0.0719 -1.0806 0.3696 4196TIP3 H283488 1.795 4.366 14.866 0.0577 -0.5208 -0.4935 4197TIP3 OH283489 7.448 1.633 12.874 0.3815 0.3830 0.3072 4197TIP3 H183490 7.500 1.614 12.952 -0.5656 0.2517 0.9357 4197TIP3 H283491 7.363 1.592 12.892 -0.7281 2.5230 0.3527 4198TIP3 OH283492 9.807 11.827 11.851 -0.1971 0.4602 0.0334 4198TIP3 H183493 9.722 11.826 11.805 0.0229 0.6125 -0.3816 4198TIP3 H283494 9.869 11.857 11.785 0.2003 0.2427 0.3098 4199TIP3 OH283495 9.307 0.015 9.945 0.7637 0.1054 0.2492 4199TIP3 H183496 9.351 0.031 10.028 -0.0351 2.3913 0.3216 4199TIP3 H283497 9.218 12.115 9.969 0.7671 -0.1193 0.0481 4200TIP3 OH283498 8.238 6.019 11.365 0.2939 0.4326 -0.1447 4200TIP3 H183499 8.175 5.987 11.300 1.9628 -1.1460 -1.0687 4200TIP3 H283500 8.200 5.994 11.450 -0.5977 0.0400 -0.6457 4201TIP3 OH283501 8.488 8.710 9.536 0.0098 -0.3244 -0.2356 4201TIP3 H183502 8.552 8.758 9.587 -0.8561 1.5767 -0.8161 4201TIP3 H283503 8.415 8.771 9.526 -0.8334 -1.4893 -1.7066 4202TIP3 OH283504 8.013 3.758 0.949 -0.0681 -0.2536 -0.4461 4202TIP3 H183505 8.075 3.830 0.939 -0.2591 -0.0676 -0.3088 4202TIP3 H283506 7.933 3.789 0.906 -0.3235 -0.1615 0.0849 4203TIP3 OH283507 9.518 4.482 4.294 -0.1299 -0.1674 0.0940 4203TIP3 H183508 9.426 4.506 4.287 -0.1829 -0.7401 -1.7361 4203TIP3 H283509 9.533 4.422 4.221 1.8631 0.4764 -0.1063 4204TIP3 OH283510 0.179 5.100 11.446 0.1659 -0.0058 0.7294 4204TIP3 H183511 0.094 5.134 11.473 1.3068 1.3431 2.8507 4204TIP3 H283512 0.220 5.172 11.398 0.0269 -0.7524 -0.5486 4205TIP3 OH283513 5.364 0.200 9.251 0.0483 0.1032 0.2119 4205TIP3 H183514 5.360 0.188 9.345 -0.6372 -1.1592 0.0365 4205TIP3 H283515 5.349 0.113 9.214 -1.8541 0.9119 -1.0847 4206TIP3 OH283516 10.554 4.519 0.026 -0.0698 0.2538 0.2349 4206TIP3 H183517 10.469 4.498 15.450 -0.0914 0.2423 0.2909 4206TIP3 H283518 10.552 4.479 0.114 0.4581 -0.8334 -0.2270 4207TIP3 OH283519 9.740 0.949 2.535 -0.3955 0.4161 -0.0616 4207TIP3 H183520 9.682 1.018 2.566 -0.2247 1.3097 -1.6071 4207TIP3 H283521 9.822 0.994 2.514 -0.4164 -0.1661 -1.5003 4208TIP3 OH283522 3.322 0.990 2.644 -0.0212 -0.2732 0.9999 4208TIP3 H183523 3.300 0.935 2.719 -0.1825 0.0036 1.1582 4208TIP3 H283524 3.336 1.077 2.681 -0.1705 -0.1185 0.7031 4209TIP3 OH283525 0.506 0.491 13.067 -0.0611 -0.4308 -0.0947 4209TIP3 H183526 0.501 0.399 13.040 1.8631 -0.1378 -1.6551 4209TIP3 H283527 0.588 0.523 13.030 -0.4653 1.8282 0.7728 4210TIP3 OH283528 9.483 11.888 12.533 0.4008 -0.0435 0.0529 4210TIP3 H183529 9.566 11.929 12.558 -0.9966 2.8470 0.3558 4210TIP3 H283530 9.434 11.881 12.616 -0.2928 -0.1961 -0.3606 4211TIP3 OH283531 0.817 7.474 14.043 -0.4613 -0.2614 0.4715 4211TIP3 H183532 0.889 7.414 14.064 -1.6461 -1.4469 1.3788 4211TIP3 H283533 0.758 7.467 14.118 -0.7552 1.9195 0.5029 4212TIP3 OH283534 11.397 11.702 2.811 0.2152 -0.5627 -0.7245 4212TIP3 H183535 11.413 11.757 2.887 2.8451 1.6020 -2.6265 4212TIP3 H283536 11.467 11.637 2.813 0.5464 -0.2394 -1.4677 4213TIP3 OH283537 7.516 9.032 11.016 -0.0847 -0.1524 -0.3400 4213TIP3 H183538 7.605 9.034 11.050 -0.4031 -1.0991 0.6146 4213TIP3 H283539 7.482 8.946 11.043 -0.4526 -0.8709 -2.8666 4214TIP3 OH283540 6.110 3.643 12.152 0.0972 0.1710 0.2206 4214TIP3 H183541 6.028 3.674 12.191 0.3578 1.1791 -0.0038 4214TIP3 H283542 6.097 3.655 12.058 0.9115 1.4039 0.2479 4215TIP3 OH283543 11.969 4.794 10.446 1.0504 -0.3236 -0.0853 4215TIP3 H183544 12.060 4.777 10.421 0.8658 0.9647 -1.9095 4215TIP3 H283545 11.967 4.887 10.468 0.3952 -0.6035 1.1252 4216TIP3 OH283546 7.957 4.029 10.936 0.0884 -0.4362 0.2139 4216TIP3 H183547 7.990 3.946 10.970 -1.6741 -0.2936 2.5288 4216TIP3 H283548 7.864 4.015 10.923 0.3998 -0.0000 -3.4211 4217TIP3 OH283549 1.433 8.672 14.494 -0.1464 0.1037 0.2643 4217TIP3 H183550 1.397 8.584 14.504 -0.1531 -0.0524 -0.9571 4217TIP3 H283551 1.429 8.689 14.400 2.4362 0.3233 0.1390 4218TIP3 OH283552 10.615 0.447 12.052 -0.0612 0.1011 -0.2716 4218TIP3 H183553 10.619 0.501 12.131 -0.8433 0.1097 -0.2341 4218TIP3 H283554 10.555 0.494 11.994 2.2939 1.3561 -1.8550 4219TIP3 OH283555 6.449 6.786 10.331 0.5738 -0.5633 0.4708 4219TIP3 H183556 6.415 6.786 10.420 1.3573 -1.2097 0.7855 4219TIP3 H283557 6.544 6.777 10.342 0.8744 1.1591 -0.3731 4220TIP3 OH283558 3.210 1.324 14.509 0.6883 -0.2125 0.2124 4220TIP3 H183559 3.270 1.395 14.485 1.6942 -1.0178 0.2460 4220TIP3 H283560 3.262 1.269 14.569 -0.4364 -0.3893 1.0565 4221TIP3 OH283561 8.380 9.427 2.547 -0.2084 -0.9283 -0.4954 4221TIP3 H183562 8.408 9.361 2.610 -1.0521 -0.6224 0.2215 4221TIP3 H283563 8.437 9.501 2.561 -1.0934 -0.4451 0.7003 4222TIP3 OH283564 7.672 11.557 15.109 -0.1400 0.1245 -0.1598 4222TIP3 H183565 7.586 11.597 15.091 -0.1905 0.3968 0.6574 4222TIP3 H283566 7.659 11.508 15.190 0.9040 1.5825 0.9436 4223TIP3 OH283567 1.838 11.138 2.305 0.2808 -0.6248 -0.2291 4223TIP3 H183568 1.767 11.161 2.365 0.4449 -1.2212 0.2011 4223TIP3 H283569 1.870 11.053 2.336 1.3569 -0.2457 -0.2619 4224TIP3 OH283570 9.225 10.063 11.422 0.1425 0.3341 -0.3323 4224TIP3 H183571 9.136 10.077 11.456 -0.2019 -1.2375 -0.5281 4224TIP3 H283572 9.226 9.972 11.395 0.7628 1.1741 -3.4843 4225TIP3 OH283573 9.927 5.958 14.120 -0.2501 0.0725 0.0653 4225TIP3 H183574 9.897 5.868 14.109 -0.5181 0.2320 -0.5331 4225TIP3 H283575 9.867 5.996 14.185 -0.3086 -0.0924 0.1090 4226TIP3 OH283576 5.987 1.944 14.471 0.6342 0.6117 0.4318 4226TIP3 H183577 6.045 1.966 14.544 -0.0984 -1.8791 1.9061 4226TIP3 H283578 6.045 1.942 14.395 1.5816 2.4860 1.0398 4227TIP3 OH283579 8.543 11.452 15.061 0.3641 -0.0410 0.0664 4227TIP3 H183580 8.603 11.424 14.992 -0.9537 2.0607 -2.1340 4227TIP3 H283581 8.554 11.547 15.064 0.3909 -0.0666 2.8713 4228TIP3 OH283582 7.386 0.334 1.529 -0.7862 0.6037 -0.0184 4228TIP3 H183583 7.359 0.254 1.484 1.2829 0.4443 -1.0899 4228TIP3 H283584 7.356 0.322 1.620 -0.8061 -1.2220 -0.2329 4229TIP3 OH283585 3.182 9.743 9.606 0.6485 0.4352 0.9002 4229TIP3 H183586 3.210 9.689 9.681 0.5439 -0.4231 0.3305 4229TIP3 H283587 3.125 9.686 9.555 1.0723 0.8591 -0.0772 4230TIP3 OH283588 11.638 5.881 4.845 0.1580 -0.3673 -0.8001 4230TIP3 H183589 11.579 5.826 4.794 1.4221 -1.6223 -0.9841 4230TIP3 H283590 11.623 5.970 4.814 -2.5000 -0.4408 0.0315 4231TIP3 OH283591 3.669 4.382 10.948 0.5609 0.3636 0.4711 4231TIP3 H183592 3.624 4.466 10.954 1.0082 0.8175 -1.6654 4231TIP3 H283593 3.614 4.330 10.889 0.8954 -0.4563 0.8596 4232TIP3 OH283594 7.521 3.896 12.164 0.2426 0.2584 -0.6933 4232TIP3 H183595 7.546 3.986 12.183 2.2418 -0.7742 2.3750 4232TIP3 H283596 7.434 3.886 12.204 0.1149 0.7594 -0.8423 4233TIP3 OH283597 11.378 11.513 1.692 0.1512 0.3307 -0.1245 4233TIP3 H183598 11.391 11.522 1.597 -2.2913 0.7672 -0.5006 4233TIP3 H283599 11.443 11.449 1.720 0.4853 -0.3262 -2.2315 4234TIP3 OH283600 11.246 7.587 15.226 -0.2197 -0.2431 0.0650 4234TIP3 H183601 11.245 7.549 15.138 -1.8210 -0.2601 0.0615 4234TIP3 H283602 11.332 7.564 15.261 0.3300 -0.4901 -1.3802 4235TIP3 OH283603 10.431 3.542 9.945 0.0713 -0.2743 0.2169 4235TIP3 H183604 10.348 3.559 9.900 -0.3081 0.7553 1.2450 4235TIP3 H283605 10.425 3.594 10.025 1.7500 -0.1240 0.2714 4236TIP3 OH283606 0.564 2.706 4.530 -0.4607 -0.2019 -0.4467 4236TIP3 H183607 0.470 2.707 4.514 -0.8479 0.0967 1.6595 4236TIP3 H283608 0.603 2.728 4.445 -2.3884 2.9476 -0.6750 4237TIP3 OH283609 4.647 0.578 11.329 -0.2446 0.5936 -0.0103 4237TIP3 H183610 4.575 0.568 11.267 2.1055 -0.3869 -2.8535 4237TIP3 H283611 4.666 0.489 11.359 0.6765 0.6060 -0.4933 4238TIP3 OH283612 1.985 1.285 1.047 -0.2128 0.0790 0.1274 4238TIP3 H183613 1.913 1.274 1.109 0.5224 0.4782 1.0884 4238TIP3 H283614 2.059 1.315 1.101 -0.2250 3.0651 -1.2930 4239TIP3 OH283615 3.813 10.003 10.107 0.1438 -0.3046 -0.3959 4239TIP3 H183616 3.775 9.920 10.137 0.0640 -0.9480 -2.1576 4239TIP3 H283617 3.862 9.980 10.028 0.5011 1.2655 -0.6632 4240TIP3 OH283618 0.833 1.807 12.884 -0.0361 -0.0455 -0.4752 4240TIP3 H183619 0.828 1.903 12.886 0.2065 -0.0472 0.3098 4240TIP3 H283620 0.767 1.778 12.947 -0.3685 -0.4069 -0.9829 4241TIP3 OH283621 1.484 0.805 12.956 -0.0061 0.1950 -0.3980 4241TIP3 H183622 1.435 0.747 13.013 -2.5508 1.7793 -0.8153 4241TIP3 H283623 1.554 0.750 12.920 0.1876 -1.4724 2.2743 4242TIP3 OH283624 12.027 1.331 1.653 0.2180 0.2437 0.2014 4242TIP3 H183625 11.993 1.329 1.743 -0.8413 -0.1214 -0.1895 4242TIP3 H283626 12.004 1.246 1.617 -2.9570 1.7120 -1.6717 4243TIP3 OH283627 1.670 2.142 12.924 0.5130 -0.4917 -0.1447 4243TIP3 H183628 1.736 2.130 12.993 -0.9055 -0.9022 1.2109 4243TIP3 H283629 1.587 2.142 12.971 -0.4754 -0.1760 -1.8233 4244TIP3 OH283630 1.469 8.703 13.422 0.5056 0.2595 0.0098 4244TIP3 H183631 1.481 8.709 13.517 -1.5634 3.3418 0.2205 4244TIP3 H283632 1.527 8.771 13.387 0.4202 -0.1089 -0.8639 4245TIP3 OH283633 5.431 6.379 11.782 0.1478 -0.7813 0.5634 4245TIP3 H183634 5.429 6.305 11.722 -0.6628 0.8878 -1.6261 4245TIP3 H283635 5.371 6.355 11.852 0.1500 -2.3032 0.0820 4246TIP3 OH283636 3.300 9.361 6.194 -0.1863 0.1511 0.3916 4246TIP3 H183637 3.374 9.304 6.215 0.0077 0.3910 0.3615 4246TIP3 H283638 3.272 9.395 6.279 -2.1655 -2.2256 0.8261 4247TIP3 OH283639 2.716 6.806 4.707 0.1949 -0.1154 0.1518 4247TIP3 H183640 2.690 6.874 4.645 0.3158 0.8209 1.1051 4247TIP3 H283641 2.809 6.820 4.720 0.1551 -0.2492 0.5977 4248TIP3 OH283642 8.289 1.504 10.904 0.3947 -0.1818 -0.7904 4248TIP3 H183643 8.372 1.464 10.880 0.8986 1.2300 -1.5438 4248TIP3 H283644 8.264 1.555 10.826 -1.1909 -0.5873 -0.5906 4249TIP3 OH283645 6.832 5.098 4.263 -0.2301 -0.0203 -0.1093 4249TIP3 H183646 6.903 5.163 4.260 -0.9762 0.7991 -0.4363 4249TIP3 H283647 6.850 5.047 4.342 -0.3261 1.3970 0.8579 4250TIP3 OH283648 5.468 7.776 10.646 -0.0833 0.2116 0.0485 4250TIP3 H183649 5.458 7.681 10.655 0.8803 0.2314 1.5738 4250TIP3 H283650 5.483 7.789 10.552 1.6300 -1.3420 0.0622 4251TIP3 OH283651 4.288 0.503 10.747 0.2843 0.1263 -0.5710 4251TIP3 H183652 4.305 0.543 10.662 0.6659 -0.5899 -0.8423 4251TIP3 H283653 4.374 0.490 10.786 0.2700 -1.4065 -0.9650 4252TIP3 OH283654 3.705 11.270 5.988 0.2746 -0.5123 0.7274 4252TIP3 H183655 3.782 11.222 5.958 0.9493 1.4188 -0.8850 4252TIP3 H283656 3.652 11.282 5.909 -0.9539 -0.5082 1.5258 4253TIP3 OH283657 5.792 6.059 2.189 0.0773 -0.5452 -0.0551 4253TIP3 H183658 5.757 5.971 2.178 -0.7688 -0.3149 0.6539 4253TIP3 H283659 5.880 6.045 2.223 0.2988 -1.1264 -0.8461 4254TIP3 OH283660 10.026 9.040 0.864 -0.2962 0.1884 -0.5400 4254TIP3 H183661 9.976 9.024 0.944 -1.2812 0.9065 -0.9864 4254TIP3 H283662 9.994 9.125 0.833 0.9114 0.4595 -1.0777 4255TIP3 OH283663 3.286 11.773 5.037 -0.5417 0.3697 0.1751 4255TIP3 H183664 3.369 11.811 5.069 -0.5327 -0.4074 1.1434 4255TIP3 H283665 3.242 11.744 5.117 -0.7975 -1.1289 -0.4730 4256TIP3 OH283666 11.998 5.564 2.594 0.5620 -0.0182 0.1942 4256TIP3 H183667 11.925 5.519 2.550 1.5316 0.5237 -2.1449 4256TIP3 H283668 11.981 5.551 2.687 -2.0079 -0.7035 -0.2686 4257TIP3 OH283669 3.760 3.181 5.539 -0.7436 0.3338 0.5299 4257TIP3 H183670 3.789 3.272 5.530 -2.1652 0.6076 -2.4463 4257TIP3 H283671 3.674 3.187 5.580 0.2398 0.0383 2.8012 4258TIP3 OH283672 7.244 0.900 9.825 -0.6048 0.2014 0.3268 4258TIP3 H183673 7.247 0.925 9.917 0.5077 0.4162 0.2392 4258TIP3 H283674 7.161 0.937 9.793 -0.9606 0.1915 1.2117 4259TIP3 OH283675 4.707 10.004 1.632 0.9138 -0.3669 -0.8013 4259TIP3 H183676 4.663 9.919 1.638 -0.2897 0.1523 -1.6284 4259TIP3 H283677 4.800 9.984 1.639 0.5918 -1.5838 0.4825 4260TIP3 OH283678 4.537 9.977 11.040 -0.1499 0.1816 -0.5289 4260TIP3 H183679 4.513 10.067 11.060 -1.7200 -0.4807 0.7523 4260TIP3 H283680 4.522 9.929 11.121 0.9155 -1.2051 -1.1055 4261TIP3 OH283681 9.363 8.357 12.075 -0.2201 -0.2816 -1.0103 4261TIP3 H183682 9.409 8.386 12.154 0.0076 -0.4134 -1.0929 4261TIP3 H283683 9.271 8.367 12.096 -0.1451 0.7430 -1.1269 4262TIP3 OH283684 2.252 1.823 13.927 0.6766 0.2424 -0.2480 4262TIP3 H183685 2.234 1.730 13.931 -1.2207 0.5842 0.2716 4262TIP3 H283686 2.175 1.860 13.884 3.0041 1.1951 -4.0923 4263TIP3 OH283687 5.350 4.025 5.114 -0.2273 0.7825 -0.1806 4263TIP3 H183688 5.357 3.933 5.088 -1.5395 0.9783 -1.3539 4263TIP3 H283689 5.424 4.039 5.173 0.6383 -0.7293 -0.8493 4264TIP3 OH283690 11.280 9.704 13.022 -0.2289 0.2232 0.8018 4264TIP3 H183691 11.231 9.737 12.947 0.2509 2.8561 1.5534 4264TIP3 H283692 11.340 9.639 12.984 -0.5222 0.9329 -0.9650 4265TIP3 OH283693 9.725 0.490 2.001 0.2651 0.4729 0.0298 4265TIP3 H183694 9.779 0.527 2.071 1.6162 -1.7788 0.2973 4265TIP3 H283695 9.702 0.403 2.034 0.1803 -0.2928 -1.9538 4266TIP3 OH283696 10.050 11.306 3.432 -0.5761 0.0298 0.0244 4266TIP3 H183697 10.119 11.346 3.379 -1.0516 -0.2734 -0.8460 4266TIP3 H283698 10.043 11.217 3.399 0.2661 -0.7112 1.7484 4267TIP3 OH283699 2.602 5.533 0.778 -0.0609 0.6337 -0.1330 4267TIP3 H183700 2.580 5.453 0.729 2.1076 -0.0448 -0.0969 4267TIP3 H283701 2.635 5.500 0.862 0.5273 1.6006 0.0199 4268TIP3 OH283702 1.044 3.942 10.711 0.8398 0.1619 -0.0272 4268TIP3 H183703 1.042 3.870 10.649 -1.5110 -1.2557 1.5458 4268TIP3 H283704 0.980 4.005 10.677 2.9910 1.7016 -1.4779 4269TIP3 OH283705 8.330 12.095 0.045 -0.4386 0.0141 0.2025 4269TIP3 H183706 8.347 12.088 0.139 -2.5739 -3.6425 0.5059 4269TIP3 H283707 8.243 0.011 0.040 -0.2366 0.4112 -0.3055 4270TIP3 OH283708 5.386 0.531 1.782 -0.6647 0.0618 0.0804 4270TIP3 H183709 5.357 0.524 1.691 0.9406 0.9508 -0.5263 4270TIP3 H283710 5.382 0.442 1.816 1.7242 -0.8784 -1.8353 4271TIP3 OH283711 10.458 3.464 1.948 0.0656 0.1882 -0.8542 4271TIP3 H183712 10.375 3.442 1.990 0.4477 1.0231 0.4198 4271TIP3 H283713 10.489 3.381 1.911 0.1576 -0.8776 1.4002 4272TIP3 OH283714 3.775 9.907 4.868 -0.1761 -0.4283 0.1006 4272TIP3 H183715 3.715 9.833 4.870 0.2249 -0.8230 -1.2060 4272TIP3 H283716 3.861 9.867 4.856 0.0112 0.2499 -0.9094 4273TIP3 OH283717 5.067 0.863 2.176 -0.6224 -0.5174 0.5358 4273TIP3 H183718 5.042 0.857 2.083 0.7372 0.9107 0.0328 4273TIP3 H283719 5.077 0.772 2.204 1.1845 -0.9734 -1.3820 4274TIP3 OH283720 4.489 11.631 11.657 0.0410 -0.1221 0.2858 4274TIP3 H183721 4.538 11.713 11.664 0.9711 -0.8071 3.1137 4274TIP3 H283722 4.556 11.563 11.661 -0.9281 -1.0482 1.7718 4275TIP3 OH283723 1.810 0.494 5.948 -0.1776 0.1850 -0.3739 4275TIP3 H183724 1.739 0.430 5.961 0.8725 -0.9010 0.1482 4275TIP3 H283725 1.865 0.484 6.025 0.9870 0.4522 -1.1566 4276TIP3 OH283726 2.896 10.513 2.165 -0.3610 -0.2835 -0.2717 4276TIP3 H183727 2.836 10.521 2.090 -0.5635 -0.6070 -0.1468 4276TIP3 H283728 2.975 10.559 2.137 -1.0600 1.1427 -0.0123 4277TIP3 OH283729 11.600 5.028 4.235 0.2985 -0.3986 -0.5886 4277TIP3 H183730 11.520 5.076 4.212 0.4713 -0.3361 -1.0801 4277TIP3 H283731 11.646 5.084 4.297 1.0547 0.6160 -2.0135 4278TIP3 OH283732 5.914 11.651 11.640 1.0924 -0.4043 -0.3788 4278TIP3 H183733 6.009 11.666 11.643 1.1405 -0.5281 -1.0746 4278TIP3 H283734 5.882 11.684 11.724 1.4812 1.5144 -0.9396 4279TIP3 OH283735 11.942 1.667 9.885 0.2479 -0.1118 -0.2256 4279TIP3 H183736 11.935 1.719 9.805 -1.6523 -0.4800 -0.3493 4279TIP3 H283737 11.998 1.593 9.861 -1.0123 -0.6927 -1.5199 4280TIP3 OH283738 2.495 9.810 5.814 -0.5205 -0.3058 0.6490 4280TIP3 H183739 2.409 9.852 5.812 -1.0726 -1.4075 -1.0239 4280TIP3 H283740 2.554 9.874 5.774 -1.6623 -1.5003 -3.5608 4281TIP3 OH283741 2.987 9.162 1.527 -0.0905 0.2701 -0.2678 4281TIP3 H183742 2.997 9.234 1.590 -2.4187 1.6001 -1.2876 4281TIP3 H283743 2.942 9.093 1.576 -0.8456 0.8450 -0.1323 4282TIP3 OH283744 3.720 10.345 6.524 -0.0238 0.0134 0.4603 4282TIP3 H183745 3.728 10.424 6.577 -1.5999 0.0470 0.7150 4282TIP3 H283746 3.698 10.276 6.586 -0.4563 -0.2452 0.0284 4283TIP3 OH283747 8.712 4.229 10.730 -0.0255 0.2174 0.0287 4283TIP3 H183748 8.792 4.177 10.732 0.9056 1.4908 -1.6608 4283TIP3 H283749 8.718 4.287 10.805 -0.0723 -0.6390 0.7162 4284TIP3 OH283750 7.022 11.731 2.445 -0.3228 -0.3963 -0.0381 4284TIP3 H183751 6.931 11.704 2.461 -0.2741 -0.5311 0.0080 4284TIP3 H283752 7.062 11.656 2.403 -0.5504 0.0922 -1.1557 4285TIP3 OH283753 11.668 3.378 11.419 0.3836 0.7675 -0.6795 4285TIP3 H183754 11.675 3.471 11.441 -0.2097 1.0692 -1.7071 4285TIP3 H283755 11.697 3.373 11.328 0.7531 -0.1235 -0.5239 4286TIP3 OH283756 3.403 9.078 4.880 -0.5583 0.0846 -0.0177 4286TIP3 H183757 3.404 9.150 4.817 1.8160 -0.1188 -0.2879 4286TIP3 H283758 3.417 9.000 4.828 1.1008 -0.1212 0.6911 4287TIP3 OH283759 2.035 6.514 15.240 0.0724 -0.3785 0.6975 4287TIP3 H183760 1.990 6.437 15.274 1.2288 -0.5627 1.9098 4287TIP3 H283761 2.107 6.479 15.187 -0.6124 -0.1036 -0.4273 4288TIP3 OH283762 1.587 10.739 1.905 0.1383 0.0784 0.4059 4288TIP3 H183763 1.553 10.819 1.945 0.0179 0.5664 -0.6286 4288TIP3 H283764 1.682 10.747 1.914 0.0879 -0.1476 1.1867 4289TIP3 OH283765 1.305 11.772 2.663 0.2557 0.3477 0.0814 4289TIP3 H183766 1.391 11.806 2.688 -0.5401 0.8443 2.4571 4289TIP3 H283767 1.296 11.691 2.714 -0.4232 -0.0473 -0.6464 4290TIP3 OH283768 6.279 4.387 4.531 0.2333 -0.2824 -0.4683 4290TIP3 H183769 6.250 4.408 4.620 -0.7216 -0.9380 -0.6206 4290TIP3 H283770 6.236 4.305 4.510 1.1788 -0.6052 -1.2043 4291TIP3 OH283771 4.022 3.382 0.358 0.3024 -0.1792 0.6645 4291TIP3 H183772 3.982 3.412 0.439 -1.9026 -0.7798 -0.1232 4291TIP3 H283773 4.109 3.421 0.358 -0.2287 1.1380 2.5369 4292TIP3 OH283774 10.451 10.630 4.847 0.1437 0.3554 0.0380 4292TIP3 H183775 10.390 10.699 4.877 0.6206 0.6966 0.2377 4292TIP3 H283776 10.395 10.554 4.833 -0.3694 0.7304 -0.0060 4293TIP3 OH283777 11.530 10.878 14.613 -0.1341 0.3283 0.0187 4293TIP3 H183778 11.585 10.859 14.690 2.1751 -0.6760 -1.7303 4293TIP3 H283779 11.481 10.956 14.637 0.5362 0.0847 2.4836 4294TIP3 OH283780 8.257 4.332 14.960 -0.5171 -0.0257 -0.3755 4294TIP3 H183781 8.198 4.260 14.938 0.4949 -0.8287 -0.4974 4294TIP3 H283782 8.229 4.403 14.901 -0.2624 -0.9499 -1.6596 4295TIP3 OH283783 6.519 8.953 10.522 -0.0481 0.0518 0.1040 4295TIP3 H183784 6.610 8.972 10.546 -0.6495 1.3834 1.4934 4295TIP3 H283785 6.501 9.011 10.448 0.1751 -0.0942 -0.0663 4296TIP3 OH283786 3.264 1.375 11.009 -0.1218 -0.2362 -0.5192 4296TIP3 H183787 3.213 1.424 10.944 -1.1537 1.1661 1.2437 4296TIP3 H283788 3.257 1.284 10.981 -0.3045 0.3360 -2.4967 4297TIP3 OH283789 2.684 3.240 5.311 -0.6003 -0.6228 -0.2418 4297TIP3 H183790 2.722 3.194 5.385 -0.4271 0.4455 0.3570 4297TIP3 H283791 2.751 3.233 5.242 1.9559 3.1705 1.4897 4298TIP3 OH283792 3.456 0.861 15.397 0.0591 -0.2350 -0.2325 4298TIP3 H183793 3.419 0.946 15.376 -0.1528 -0.4142 -0.6000 4298TIP3 H283794 3.409 0.799 15.341 -0.6837 -0.7592 0.9347 4299TIP3 OH283795 10.448 1.881 1.417 0.0248 -0.2054 -0.0469 4299TIP3 H183796 10.538 1.915 1.414 -0.0103 -0.0102 0.8599 4299TIP3 H283797 10.438 1.849 1.507 -0.3802 -1.4297 -0.5025 4300TIP3 OH283798 6.218 8.032 13.108 0.3554 -0.1842 -0.0807 4300TIP3 H183799 6.178 8.113 13.076 2.5577 0.9125 -0.2678 4300TIP3 H283800 6.283 8.010 13.041 1.1918 -0.9742 0.9723 4301TIP3 OH283801 4.247 4.454 4.674 -0.3880 -0.5020 0.0170 4301TIP3 H183802 4.253 4.427 4.582 0.8431 -0.1558 -0.0208 4301TIP3 H283803 4.158 4.431 4.700 -0.7350 -0.6544 -1.2481 4302TIP3 OH283804 6.899 5.991 12.540 -0.8066 -0.1490 -0.8496 4302TIP3 H183805 6.885 5.980 12.446 -1.1056 1.4325 -1.0041 4302TIP3 H283806 6.830 6.051 12.568 -0.6346 -0.4933 0.3657 4303TIP3 OH283807 1.085 4.809 3.542 -0.3705 -0.5800 -0.2161 4303TIP3 H183808 1.175 4.778 3.540 0.1454 0.5754 1.8977 4303TIP3 H283809 1.033 4.734 3.513 1.1006 -2.0795 0.8031 4304TIP3 OH283810 0.456 0.849 14.083 -0.0616 0.1680 -0.0345 4304TIP3 H183811 0.391 0.870 14.150 -0.2030 0.1066 -0.1529 4304TIP3 H283812 0.481 0.934 14.047 0.4634 0.2544 0.5136 4305TIP3 OH283813 3.280 11.200 12.574 0.1234 0.4533 -0.0593 4305TIP3 H183814 3.293 11.247 12.656 2.4095 1.4312 -0.8936 4305TIP3 H283815 3.257 11.269 12.511 -1.7896 -0.3049 -0.2685 4306TIP3 OH283816 0.549 4.023 2.881 -0.4621 -0.3526 -0.5873 4306TIP3 H183817 0.534 4.037 2.975 -3.3088 -0.5016 -0.9488 4306TIP3 H283818 0.507 4.098 2.839 1.0566 -0.1320 -1.7776 4307TIP3 OH283819 2.997 4.344 13.452 -0.2867 -0.0709 0.1370 4307TIP3 H183820 3.021 4.434 13.431 0.0950 -0.2853 -0.3877 4307TIP3 H283821 2.971 4.346 13.544 -1.2106 0.7487 -0.1300 4308TIP3 OH283822 5.649 5.482 12.256 0.0382 -0.4163 -0.1683 4308TIP3 H183823 5.743 5.499 12.250 -0.6728 4.5207 -1.5772 4308TIP3 H283824 5.628 5.435 12.176 1.0738 0.0509 -0.7349 4309TIP3 OH283825 3.777 1.114 0.115 -0.1619 0.3237 0.3227 4309TIP3 H183826 3.735 1.096 0.199 0.6060 1.9525 1.0955 4309TIP3 H283827 3.728 1.188 0.079 0.4746 0.6316 0.0756 4310TIP3 OH283828 5.333 9.969 4.154 0.2215 -0.0340 0.3031 4310TIP3 H183829 5.272 9.924 4.212 1.5678 -1.5737 0.6273 4310TIP3 H283830 5.417 9.925 4.169 0.8622 0.2165 -2.0289 4311TIP3 OH283831 11.727 1.965 1.816 -0.6707 0.8635 -0.5094 4311TIP3 H183832 11.649 1.932 1.859 -1.1240 1.3469 -0.9366 4311TIP3 H283833 11.734 1.914 1.736 0.4621 -0.3908 0.3499 4312TIP3 OH283834 6.332 3.674 9.915 0.0246 -0.3531 0.1773 4312TIP3 H183835 6.265 3.611 9.942 0.3603 -1.3669 -1.2268 4312TIP3 H283836 6.283 3.748 9.880 -0.4166 -1.6015 -1.9803 4313TIP3 OH283837 1.339 8.816 15.032 1.1785 0.5190 -0.0058 4313TIP3 H183838 1.407 8.769 15.080 -0.3058 -0.4775 1.2408 4313TIP3 H283839 1.319 8.759 14.958 -0.2362 -0.6413 1.2045 4314TIP3 OH283840 3.594 3.818 0.976 0.6868 0.0358 0.1438 4314TIP3 H183841 3.572 3.842 1.066 1.3601 -0.3094 0.4121 4314TIP3 H283842 3.536 3.745 0.956 0.7189 -0.0641 0.4001 4315TIP3 OH283843 2.000 0.867 15.438 0.1851 0.1604 -0.0865 4315TIP3 H183844 1.947 0.923 15.381 -0.9698 0.0967 0.8997 4315TIP3 H283845 2.091 0.892 15.418 -0.2593 1.4203 -0.6436 4316TIP3 OH283846 3.220 9.551 0.741 -0.7027 0.2430 0.2846 4316TIP3 H183847 3.185 9.505 0.817 -1.2228 -0.9269 -0.6332 4316TIP3 H283848 3.149 9.547 0.676 0.5887 -0.8919 -1.1143 4317TIP3 OH283849 11.994 1.151 0.139 0.5819 -0.1690 0.0832 4317TIP3 H183850 11.970 1.083 0.203 1.2526 -0.7444 -0.2631 4317TIP3 H283851 12.053 1.107 0.078 0.8150 0.6630 -0.3072 4318TIP3 OH283852 5.800 0.675 13.657 0.6571 0.2445 -0.2453 4318TIP3 H183853 5.777 0.672 13.564 1.0369 -0.1809 -0.3324 4318TIP3 H283854 5.853 0.754 13.667 -2.1399 2.2142 0.2899 4319TIP3 OH283855 8.155 5.097 3.446 0.8932 -0.7200 -0.0045 4319TIP3 H183856 8.099 5.098 3.368 2.1468 0.7563 -0.9359 4319TIP3 H283857 8.094 5.108 3.519 -0.1873 -0.7375 -0.8791 4320TIP3 OH283858 9.769 11.968 1.031 0.0439 -0.5109 -0.3002 4320TIP3 H183859 9.731 12.013 0.956 1.7892 -0.0907 -0.9680 4320TIP3 H283860 9.732 12.014 1.107 -1.0899 -0.4079 -0.8936 4321TIP3 OH283861 9.696 5.200 14.395 -0.2940 -0.1972 -0.0712 4321TIP3 H183862 9.707 5.149 14.315 -2.1033 -1.9605 0.7181 4321TIP3 H283863 9.616 5.165 14.435 -0.0539 1.3798 1.9505 4322TIP3 OH283864 0.835 2.048 3.993 0.2625 -0.2364 -0.1097 4322TIP3 H183865 0.804 2.000 3.916 -0.7469 -0.4179 0.3831 4322TIP3 H283866 0.804 2.138 3.979 -1.6126 -0.6670 0.9354 4323TIP3 OH283867 6.258 11.270 11.416 0.2947 -0.0680 -0.3513 4323TIP3 H183868 6.177 11.245 11.461 0.4161 1.6536 0.8949 4323TIP3 H283869 6.230 11.334 11.351 0.6853 0.8223 0.3444 4324TIP3 OH283870 2.590 7.871 1.310 0.2065 -0.7312 -0.0701 4324TIP3 H183871 2.543 7.954 1.303 -0.2470 -0.7611 1.9297 4324TIP3 H283872 2.522 7.804 1.297 0.4924 -0.8205 -1.2434 4325TIP3 OH283873 11.801 10.928 13.728 0.8083 0.6467 0.0144 4325TIP3 H183874 11.880 10.964 13.687 0.6726 0.6926 -0.2050 4325TIP3 H283875 11.775 10.995 13.791 2.0900 -0.2194 1.5584 4326TIP3 OH283876 11.189 11.506 13.456 -0.7236 -0.1158 0.3353 4326TIP3 H183877 11.147 11.419 13.454 0.1664 -0.5327 -1.0128 4326TIP3 H283878 11.281 11.488 13.471 -0.2064 0.4427 -1.8613 4327TIP3 OH283879 11.169 2.795 11.786 0.0211 0.1364 -0.0402 4327TIP3 H183880 11.227 2.790 11.710 0.1000 -0.8327 0.0768 4327TIP3 H283881 11.218 2.845 11.851 0.9431 -1.0909 0.2393 4328TIP3 OH283882 0.031 0.963 11.134 0.2883 0.1522 -0.0446 4328TIP3 H183883 12.079 0.948 11.078 -0.8481 -0.4570 1.5819 4328TIP3 H283884 0.106 0.930 11.084 -0.8627 -1.6170 -0.6539 4329TIP3 OH283885 3.289 3.855 12.363 0.1349 0.0483 0.2656 4329TIP3 H183886 3.369 3.816 12.329 0.1426 0.6200 -0.4099 4329TIP3 H283887 3.306 3.871 12.456 0.5310 -0.5088 0.2913 4330TIP3 OH283888 11.630 4.656 11.362 -0.3668 -0.3534 -0.4229 4330TIP3 H183889 11.650 4.696 11.277 -0.4821 -1.4911 -1.0146 4330TIP3 H283890 11.702 4.682 11.419 -1.8787 3.2166 0.1653 4331TIP3 OH283891 0.119 7.404 4.990 0.0199 0.0038 -0.4739 4331TIP3 H183892 0.102 7.492 5.024 0.0350 -0.3095 0.3811 4331TIP3 H283893 0.178 7.418 4.916 0.2946 0.6922 -0.1416 4332TIP3 OH283894 9.504 8.326 2.184 0.5560 -0.6103 -0.2306 4332TIP3 H183895 9.577 8.359 2.236 0.9101 1.1041 -1.7278 4332TIP3 H283896 9.432 8.385 2.204 0.4214 -0.5257 -0.9301 4333TIP3 OH283897 5.276 8.292 13.470 -0.4374 -0.7796 -0.1398 4333TIP3 H183898 5.364 8.320 13.446 -0.4449 0.1709 0.8565 4333TIP3 H283899 5.264 8.325 13.559 -1.2854 -2.1049 0.2557 4334TIP3 OH283900 9.465 5.993 2.196 -0.2152 0.4480 0.0452 4334TIP3 H183901 9.494 5.941 2.271 1.5327 0.8728 -0.2809 4334TIP3 H283902 9.378 6.023 2.220 0.0313 0.0172 1.6217 4335TIP3 OH283903 10.534 3.862 14.370 -0.4450 -0.1370 -0.5560 4335TIP3 H183904 10.493 3.851 14.284 0.4206 1.6819 -1.2468 4335TIP3 H283905 10.626 3.876 14.351 -0.4089 1.4354 0.5480 4336TIP3 OH283906 3.833 5.552 1.410 -0.1073 0.4399 0.7911 4336TIP3 H183907 3.740 5.571 1.394 0.4524 2.0617 -1.0121 4336TIP3 H283908 3.861 5.501 1.334 0.2318 -1.1568 1.9373 4337TIP3 OH283909 4.656 2.289 11.672 -0.0550 0.2168 -0.7635 4337TIP3 H183910 4.636 2.348 11.745 -1.1481 -1.8418 0.7361 4337TIP3 H283911 4.747 2.263 11.686 0.7837 2.2827 -2.0518 4338TIP3 OH283912 8.436 1.233 1.935 -0.3194 0.0823 -0.2286 4338TIP3 H183913 8.402 1.222 1.847 0.1378 -0.9103 -0.2938 4338TIP3 H283914 8.464 1.325 1.939 1.8359 -0.4268 -1.9252 4339TIP3 OH283915 8.777 1.437 14.872 0.1868 -0.0933 0.3006 4339TIP3 H183916 8.763 1.346 14.898 0.8649 -0.9884 -2.1646 4339TIP3 H283917 8.866 1.456 14.902 -0.0300 -0.1574 1.0068 4340TIP3 OH283918 4.083 1.356 12.656 0.3413 -0.0314 -0.0472 4340TIP3 H183919 4.082 1.411 12.577 -1.2635 -0.4752 -0.3854 4340TIP3 H283920 4.020 1.286 12.636 -0.2705 -0.0149 1.7237 4341TIP3 OH283921 2.479 9.590 3.866 -0.7581 0.4930 -0.3819 4341TIP3 H183922 2.533 9.555 3.936 -1.4092 -2.5817 -1.2738 4341TIP3 H283923 2.540 9.641 3.812 0.8708 -1.3108 -0.3410 4342TIP3 OH283924 9.013 7.673 0.236 0.5238 -0.2795 -0.0112 4342TIP3 H183925 9.046 7.724 0.163 -0.9116 0.2052 -0.3604 4342TIP3 H283926 8.958 7.734 0.285 -1.1669 -1.4362 -0.3858 4343TIP3 OH283927 1.673 3.444 14.418 -0.5721 0.1278 0.0816 4343TIP3 H183928 1.604 3.394 14.376 -0.9995 2.0945 -1.7153 4343TIP3 H283929 1.632 3.528 14.441 0.7371 0.6431 0.6517 4344TIP3 OH283930 9.633 6.111 14.664 -0.8986 0.1334 -0.2337 4344TIP3 H183931 9.634 6.192 14.716 0.3089 -0.0064 -0.0043 4344TIP3 H283932 9.600 6.045 14.725 -0.4378 0.1616 0.0482 4345TIP3 OH283933 9.332 1.850 14.555 -0.0259 -0.0373 -0.3650 4345TIP3 H183934 9.276 1.925 14.532 -0.0446 -0.4139 -1.6135 4345TIP3 H283935 9.292 1.813 14.633 0.6282 1.9305 0.9863 4346TIP3 OH283936 1.041 10.253 10.916 -0.2479 -0.4663 -0.7021 4346TIP3 H183937 1.134 10.271 10.902 0.5012 -2.8233 0.5725 4346TIP3 H283938 1.010 10.222 10.831 0.8410 -2.0886 -0.5693 4347TIP3 OH283939 1.129 1.265 11.665 0.2831 -0.1397 -0.4613 4347TIP3 H183940 1.196 1.202 11.639 0.7766 -0.0046 0.4545 4347TIP3 H283941 1.131 1.264 11.760 0.2876 1.2547 -0.4333 4348TIP3 OH283942 7.743 4.300 9.427 0.1689 -0.5328 0.0101 4348TIP3 H183943 7.672 4.239 9.447 0.7891 -1.0612 0.6480 4348TIP3 H283944 7.716 4.342 9.346 0.4931 -2.8829 -1.3976 4349TIP3 OH283945 1.643 11.325 13.102 -0.2545 -0.1608 0.1448 4349TIP3 H183946 1.650 11.333 13.198 1.7271 0.8805 -0.0456 4349TIP3 H283947 1.652 11.414 13.070 -4.9210 0.1553 -0.9228 4350TIP3 OH283948 11.093 2.769 3.894 0.1625 -0.6009 -0.1402 4350TIP3 H183949 11.183 2.777 3.927 0.2571 0.4490 -0.5956 4350TIP3 H283950 11.071 2.858 3.865 -1.3639 -0.6327 0.8429 4351TIP3 OH283951 11.305 9.670 12.641 -0.4786 -0.0554 -0.0699 4351TIP3 H183952 11.267 9.658 12.554 -2.2182 0.2009 0.6013 4351TIP3 H283953 11.284 9.589 12.688 -1.0507 0.4702 0.6083 4352TIP3 OH283954 8.047 4.797 3.100 -0.5412 0.0823 -0.1575 4352TIP3 H183955 8.067 4.801 3.193 -0.4243 1.2857 -0.2090 4352TIP3 H283956 7.987 4.724 3.090 -0.5204 -0.0754 0.8569 4353TIP3 OH283957 10.912 5.859 11.319 -0.0071 -0.5145 -0.4617 4353TIP3 H183958 10.990 5.899 11.280 -0.9832 0.1736 -1.8004 4353TIP3 H283959 10.898 5.909 11.400 1.3545 -1.1548 0.1989 4354TIP3 OH283960 8.199 8.969 13.042 -0.3444 0.1645 -0.2180 4354TIP3 H183961 8.121 8.946 13.093 1.3120 -0.3682 2.2528 4354TIP3 H283962 8.208 9.063 13.053 -1.3729 0.5030 -1.7657 4355TIP3 OH283963 9.671 7.192 1.760 -0.0309 0.3032 -0.5005 4355TIP3 H183964 9.703 7.116 1.709 -0.0055 -0.9131 1.2437 4355TIP3 H283965 9.677 7.265 1.699 1.0231 -0.8853 -1.9155 4356TIP3 OH283966 8.653 9.783 0.383 0.3361 -0.2580 0.6538 4356TIP3 H183967 8.702 9.711 0.342 1.8965 0.2473 1.5353 4356TIP3 H283968 8.670 9.773 0.477 0.7475 1.3518 0.7837 4357TIP3 OH283969 6.837 2.327 13.304 -0.2603 0.1578 -0.8070 4357TIP3 H183970 6.919 2.337 13.257 -0.6003 -0.6965 -1.6090 4357TIP3 H283971 6.820 2.233 13.305 0.0842 0.0555 1.6668 4358TIP3 OH283972 2.013 7.942 13.840 0.5627 -0.5727 -0.2241 4358TIP3 H183973 2.068 8.001 13.892 1.0609 -0.9948 -0.2727 4358TIP3 H283974 1.960 8.001 13.786 0.7018 -0.1559 0.0867 4359TIP3 OH283975 0.131 5.611 3.910 0.2744 -0.0471 0.1493 4359TIP3 H183976 0.218 5.643 3.884 -0.1230 2.2390 1.3945 4359TIP3 H283977 0.089 5.586 3.828 1.0018 1.7916 -0.8235 4360TIP3 OH283978 10.786 9.334 2.270 0.5649 0.6598 0.9041 4360TIP3 H183979 10.748 9.254 2.304 0.7171 -0.0676 -0.5416 4360TIP3 H283980 10.717 9.373 2.216 1.4876 -0.2219 -1.0334 4361TIP3 OH283981 3.233 8.332 0.657 -0.4298 -0.2406 0.0555 4361TIP3 H183982 3.177 8.389 0.709 0.2508 -0.9115 1.6065 4361TIP3 H283983 3.179 8.256 0.638 -0.5093 -0.2448 0.2949 4362TIP3 OH283984 10.996 10.736 12.831 0.6728 -0.4505 -0.1729 4362TIP3 H183985 10.946 10.815 12.854 0.7504 -0.6138 0.5547 4362TIP3 H283986 10.992 10.681 12.908 0.1136 -1.4339 -0.8893 4363TIP3 OH283987 8.076 4.104 10.678 0.4651 -0.1061 -0.1180 4363TIP3 H183988 8.114 4.017 10.670 0.4552 -0.1225 0.0134 4363TIP3 H283989 8.063 4.116 10.772 -1.9212 -0.9935 -0.2716 4364TIP3 OH283990 9.596 0.094 2.482 0.4526 0.0149 -0.1456 4364TIP3 H183991 9.549 0.046 2.413 0.2658 -0.9335 0.6187 4364TIP3 H283992 9.665 0.034 2.510 1.2042 0.8193 -0.2323 4365TIP3 OH283993 8.792 1.201 9.487 -0.1960 0.4277 0.4570 4365TIP3 H183994 8.789 1.232 9.397 2.0126 2.3048 0.9245 4365TIP3 H283995 8.709 1.227 9.525 -0.4924 1.0839 -0.6078 4366TIP3 OH283996 0.613 10.491 11.803 0.4709 0.1758 -0.1996 4366TIP3 H183997 0.578 10.448 11.881 -0.7959 1.3327 -0.0933 4366TIP3 H283998 0.631 10.420 11.742 -2.1341 -0.5339 -0.2642 4367TIP3 OH283999 6.826 9.125 2.983 -0.1796 0.4379 -0.0935 4367TIP3 H184000 6.839 9.042 3.029 -1.2941 0.9483 1.2089 4367TIP3 H284001 6.749 9.110 2.928 -0.6745 0.7515 0.5104 4368TIP3 OH284002 1.515 11.666 3.796 0.2861 0.3899 0.0800 4368TIP3 H184003 1.585 11.635 3.738 1.0738 2.1577 0.0218 4368TIP3 H284004 1.519 11.608 3.872 1.5025 0.1582 -0.1390 4369TIP3 OH284005 9.484 6.377 13.934 0.4849 0.4543 0.1890 4369TIP3 H184006 9.479 6.472 13.933 -0.7228 0.4235 0.8722 4369TIP3 H284007 9.438 6.349 13.856 0.5559 0.4228 0.1580 4370TIP3 OH284008 11.783 3.623 5.601 -0.9132 0.1071 -0.2358 4370TIP3 H184009 11.874 3.598 5.616 -0.5093 2.1260 1.0930 4370TIP3 H284010 11.759 3.580 5.519 1.0838 -0.8338 -0.3777 4371TIP3 OH284011 6.513 4.643 2.175 -0.0376 -0.4041 -0.2193 4371TIP3 H184012 6.489 4.561 2.218 1.2876 -0.3626 0.6872 4371TIP3 H284013 6.457 4.647 2.098 -2.3634 -0.6101 1.3413 4372TIP3 OH284014 6.621 2.128 2.675 0.4520 0.2373 0.3948 4372TIP3 H184015 6.555 2.064 2.648 0.3825 -0.4736 2.1153 4372TIP3 H284016 6.573 2.210 2.686 0.1461 0.0889 0.1767 4373TIP3 OH284017 11.506 4.632 11.801 0.8029 -0.3852 -0.1535 4373TIP3 H184018 11.453 4.617 11.723 1.0973 -0.9073 -0.2551 4373TIP3 H284019 11.585 4.675 11.768 -0.6849 3.0756 0.2918 4374TIP3 OH284020 11.447 0.074 1.929 -1.0020 0.3755 0.1370 4374TIP3 H184021 11.465 0.010 1.861 2.5610 0.3403 0.8780 4374TIP3 H284022 11.434 0.157 1.882 -1.5503 -0.1632 -0.6704 4375TIP3 OH284023 4.891 8.075 14.005 0.2399 -0.0278 -0.6204 4375TIP3 H184024 4.836 8.012 14.051 0.1123 -0.2878 -1.1160 4375TIP3 H284025 4.976 8.069 14.047 -0.0161 0.1317 -0.0701 4376TIP3 OH284026 0.224 9.440 1.580 -0.6969 0.1494 0.2018 4376TIP3 H184027 0.304 9.491 1.597 -0.4827 -0.0246 -0.2638 4376TIP3 H284028 0.183 9.431 1.666 -0.9970 1.5373 0.2274 4377TIP3 OH284029 4.542 7.668 12.676 -0.7087 -0.1944 -0.2594 4377TIP3 H184030 4.557 7.762 12.681 -0.3276 -0.2462 -0.3352 4377TIP3 H284031 4.608 7.631 12.735 0.8414 -0.5630 -2.1160 4378TIP3 OH284032 9.238 3.071 1.775 0.2413 0.3715 0.1982 4378TIP3 H184033 9.325 3.043 1.746 0.1942 0.9520 -0.5106 4378TIP3 H284034 9.250 3.094 1.867 0.5438 -0.8201 0.4753 4379TIP3 OH284035 1.748 0.556 6.552 -0.7840 -0.4179 0.0059 4379TIP3 H184036 1.841 0.571 6.533 -1.1290 0.7922 -0.8740 4379TIP3 H284037 1.739 0.461 6.553 0.3401 -0.5521 -0.5871 4380TIP3 OH284038 8.837 8.172 14.942 -0.1398 -0.0770 0.0744 4380TIP3 H184039 8.806 8.244 14.997 -1.1108 -0.9035 0.6421 4380TIP3 H284040 8.782 8.177 14.864 -0.6852 -0.6110 0.4164 4381TIP3 OH284041 2.680 9.561 14.706 0.1916 -0.2318 0.0299 4381TIP3 H184042 2.647 9.568 14.616 -1.2787 -1.1337 0.4566 4381TIP3 H284043 2.632 9.628 14.754 0.4939 -0.1808 0.2565 4382TIP3 OH284044 0.211 5.289 13.217 -0.1337 -0.3721 -0.0207 4382TIP3 H184045 0.192 5.375 13.179 1.3338 0.2473 0.6045 4382TIP3 H284046 0.251 5.240 13.145 -0.5265 -0.3878 -0.2365 4383TIP3 OH284047 7.623 11.013 14.198 -0.1233 0.2223 0.2374 4383TIP3 H184048 7.566 10.960 14.142 -0.3585 -1.6836 2.1221 4383TIP3 H284049 7.563 11.071 14.245 -0.0222 1.1676 -0.7699 4384TIP3 OH284050 1.054 4.864 11.530 -0.4443 -0.4368 -0.5501 4384TIP3 H184051 1.009 4.910 11.601 2.1440 2.0186 -0.2975 4384TIP3 H284052 1.140 4.842 11.566 -0.3308 -2.3619 -1.8644 4385TIP3 OH284053 0.714 7.559 12.381 0.5764 -0.0414 -0.8337 4385TIP3 H184054 0.738 7.630 12.320 2.7814 -2.4483 -3.0108 4385TIP3 H284055 0.795 7.541 12.428 0.1364 -1.3010 -0.5399 4386TIP3 OH284056 6.193 11.248 4.124 0.3509 -0.0513 0.4682 4386TIP3 H184057 6.256 11.319 4.112 0.5540 -0.5599 -1.8828 4386TIP3 H284058 6.204 11.221 4.215 2.2149 1.0957 0.6208 4387TIP3 OH284059 1.767 8.424 1.763 0.3828 0.1818 -0.0551 4387TIP3 H184060 1.795 8.509 1.797 1.0820 0.8983 -2.3067 4387TIP3 H284061 1.733 8.442 1.676 -0.2467 -1.7613 -0.2668 4388TIP3 OH284062 6.847 10.446 2.564 0.3980 -0.3076 -0.1884 4388TIP3 H184063 6.868 10.385 2.494 0.8716 -0.2352 -0.1134 4388TIP3 H284064 6.926 10.499 2.574 -0.5024 1.2878 -1.2221 4389TIP3 OH284065 4.954 10.441 10.665 0.4048 0.0279 -0.3739 4389TIP3 H184066 4.943 10.395 10.748 0.1524 0.6177 -0.0761 4389TIP3 H284067 4.977 10.372 10.602 0.1520 -0.4841 0.0870 4390TIP3 OH284068 7.767 10.816 0.989 -0.1391 -0.3336 -0.1825 4390TIP3 H184069 7.777 10.828 1.084 2.5420 -2.1450 -0.1070 4390TIP3 H284070 7.850 10.847 0.953 -1.6724 1.7750 -2.2120 4391TIP3 OH284071 4.931 10.881 4.082 0.3481 -0.2801 -0.3808 4391TIP3 H184072 4.870 10.903 4.011 0.3801 0.8817 -0.0693 4391TIP3 H284073 4.995 10.952 4.081 0.7302 -0.6016 0.3862 4392TIP3 OH284074 6.426 6.561 12.206 -0.2655 -0.0721 -0.3887 4392TIP3 H184075 6.488 6.493 12.179 -1.3996 -1.0671 -0.5319 4392TIP3 H284076 6.406 6.540 12.297 0.5189 0.9734 0.0487 4393TIP3 OH284077 0.661 5.181 2.965 -0.2420 0.2343 -0.5797 4393TIP3 H184078 0.638 5.222 3.049 0.2101 -0.6494 -0.0007 4393TIP3 H284079 0.749 5.213 2.946 0.8642 -1.7649 0.7860 4394TIP3 OH284080 7.377 3.363 9.459 -0.8015 0.2665 0.2494 4394TIP3 H184081 7.287 3.358 9.428 -0.2502 1.9829 -1.9238 4394TIP3 H284082 7.375 3.430 9.527 -1.6055 -1.8377 2.4448 4395TIP3 OH284083 9.128 5.961 0.725 -0.5047 -0.5393 -0.0376 4395TIP3 H184084 9.105 6.052 0.707 -3.0081 -0.1821 3.7631 4395TIP3 H284085 9.064 5.910 0.676 0.7140 -0.3062 -1.9368 4396TIP3 OH284086 2.298 8.875 0.036 0.1871 0.0974 -0.2328 4396TIP3 H184087 2.265 8.924 0.112 2.1883 0.1258 0.6910 4396TIP3 H284088 2.237 8.894 15.427 -1.2383 0.7917 1.1508 4397TIP3 OH284089 9.074 3.733 0.561 0.1444 -0.0883 -0.5688 4397TIP3 H184090 8.997 3.781 0.591 0.3453 -0.6361 0.9269 4397TIP3 H284091 9.137 3.801 0.538 0.0848 0.3843 0.5958 4398TIP3 OH284092 6.992 4.331 14.003 -0.0797 -0.3474 0.1933 4398TIP3 H184093 6.962 4.305 14.090 -0.3263 1.4070 0.6744 4398TIP3 H284094 6.922 4.300 13.944 -1.8950 1.7644 1.0732 4399TIP3 OH284095 3.822 7.452 10.286 0.0432 -0.0453 -0.2284 4399TIP3 H184096 3.901 7.398 10.285 -0.4043 -0.7903 1.5011 4399TIP3 H284097 3.854 7.540 10.264 1.2096 -0.5002 -0.4402 4400TIP3 OH284098 10.770 5.135 1.363 -0.5243 0.3336 -0.0418 4400TIP3 H184099 10.704 5.163 1.426 -1.0180 0.7680 -0.7339 4400TIP3 H284100 10.743 5.176 1.281 0.6296 0.5649 -0.3286 4401TIP3 OH284101 8.597 9.713 1.134 0.9009 -0.2686 0.0001 4401TIP3 H184102 8.625 9.630 1.172 -0.4363 -1.1150 -0.7769 4401TIP3 H284103 8.645 9.779 1.184 1.2260 -1.4486 1.3418 4402TIP3 OH284104 9.906 8.624 0.510 0.3666 -0.1728 0.3403 4402TIP3 H184105 9.964 8.590 0.442 -0.4748 -1.5159 0.2674 4402TIP3 H284106 9.839 8.673 0.462 -0.4840 -1.4991 0.1399 4403TIP3 OH284107 6.636 2.647 10.411 -0.0209 -0.5298 -0.0521 4403TIP3 H184108 6.544 2.621 10.409 -0.1439 -0.5690 2.2978 4403TIP3 H284109 6.684 2.569 10.384 -0.6478 -0.8388 -0.2933 4404TIP3 OH284110 1.084 0.108 0.199 -0.1433 -0.5093 0.1466 4404TIP3 H184111 1.076 0.099 0.104 -1.3164 1.3550 0.0156 4404TIP3 H284112 1.038 0.190 0.219 0.2658 -0.7546 2.3012 4405TIP3 OH284113 4.589 6.362 11.967 -0.1269 0.1767 -0.1129 4405TIP3 H184114 4.501 6.376 12.001 0.2238 -0.2006 0.9904 4405TIP3 H284115 4.576 6.333 11.877 -1.1402 -0.2639 0.1675 4406TIP3 OH284116 11.482 6.400 14.162 0.2402 -0.5015 0.2461 4406TIP3 H184117 11.430 6.412 14.082 1.6052 0.2446 -0.5644 4406TIP3 H284118 11.494 6.305 14.169 -0.1975 -0.5972 -0.2338 4407TIP3 OH284119 7.995 5.961 15.240 0.2845 -0.4963 0.0640 4407TIP3 H184120 7.934 6.025 15.276 1.0398 -0.2123 0.8409 4407TIP3 H284121 8.027 6.001 15.159 0.8819 0.1916 0.6316 4408TIP3 OH284122 2.819 9.430 2.689 0.4290 -0.6792 0.0370 4408TIP3 H184123 2.827 9.480 2.770 -0.2511 0.7436 -0.7184 4408TIP3 H284124 2.743 9.374 2.703 -0.0950 0.0420 0.1694 4409TIP3 OH284125 6.961 4.242 13.203 0.0298 -0.4789 0.4727 4409TIP3 H184126 6.878 4.214 13.165 0.3170 -0.6854 0.0016 4409TIP3 H284127 6.949 4.336 13.220 -0.2309 -0.4673 0.2233 4410TIP3 OH284128 9.886 2.015 13.538 -0.2824 -0.0941 -0.0554 4410TIP3 H184129 9.839 1.979 13.462 0.4451 -3.1804 0.8108 4410TIP3 H284130 9.967 1.965 13.542 -0.3670 -0.1821 2.8080 4411TIP3 OH284131 9.809 4.150 0.836 0.0979 0.4180 0.0279 4411TIP3 H184132 9.860 4.098 0.899 0.3015 0.1825 -0.3258 4411TIP3 H284133 9.745 4.088 0.801 0.8340 0.1825 -0.9632 4412TIP3 OH284134 5.408 5.072 12.216 -0.1520 0.3075 -0.2751 4412TIP3 H184135 5.388 5.127 12.140 1.5072 0.9843 -0.2544 4412TIP3 H284136 5.430 4.987 12.178 -0.4062 0.3231 -0.4630 4413TIP3 OH284137 4.832 3.354 0.013 0.4577 -0.3790 0.1191 4413TIP3 H184138 4.781 3.411 0.070 -0.0972 -1.1513 0.4116 4413TIP3 H284139 4.898 3.412 15.435 -0.1643 0.4810 0.3123 4414TIP3 OH284140 5.742 9.825 0.163 -0.4892 0.1389 0.0444 4414TIP3 H184141 5.744 9.767 0.239 -0.2954 1.5459 1.1317 4414TIP3 H284142 5.789 9.776 0.095 1.1240 -0.3080 1.4253 4415TIP3 OH284143 3.656 1.310 3.093 -0.2641 -0.1924 0.5971 4415TIP3 H184144 3.577 1.355 3.122 -0.2086 1.1586 -1.1581 4415TIP3 H284145 3.631 1.217 3.090 -2.1517 0.3004 -0.8794 4416TIP3 OH284146 6.800 1.069 9.715 -0.1214 0.0917 0.2406 4416TIP3 H184147 6.750 1.144 9.746 0.0809 0.4505 -0.2842 4416TIP3 H284148 6.741 1.026 9.652 -0.2342 -0.1857 0.5347 4417TIP3 OH284149 6.418 2.557 12.908 0.0063 0.5468 0.4944 4417TIP3 H184150 6.428 2.617 12.834 0.2757 0.6856 0.6428 4417TIP3 H284151 6.452 2.473 12.876 1.3942 0.9261 0.8812 4418TIP3 OH284152 3.510 7.255 11.268 -0.4833 -0.0737 -0.3810 4418TIP3 H184153 3.501 7.160 11.270 -0.3769 -0.0921 2.1227 4418TIP3 H284154 3.589 7.273 11.318 1.8475 1.2233 -4.0592 4419TIP3 OH284155 0.176 2.609 13.754 -0.2492 0.0426 -0.0325 4419TIP3 H184156 0.226 2.609 13.836 2.1797 -2.1065 -1.3373 4419TIP3 H284157 0.130 2.525 13.754 -1.4044 0.6686 -0.2359 4420TIP3 OH284158 7.327 10.929 14.384 0.0872 -0.3296 0.0761 4420TIP3 H184159 7.244 10.928 14.433 0.5604 -1.1539 0.8706 4420TIP3 H284160 7.381 10.862 14.425 1.3630 0.5602 -0.0910 4421TIP3 OH284161 7.123 6.954 0.772 -0.5982 -0.3517 0.1254 4421TIP3 H184162 7.075 7.033 0.749 -0.1547 -0.1298 -0.0435 4421TIP3 H284163 7.194 6.949 0.709 0.0374 -0.2805 0.8161 4422TIP3 OH284164 4.445 4.037 14.430 0.0522 -0.1245 0.2048 4422TIP3 H184165 4.439 4.092 14.508 -0.5744 1.0590 -0.6379 4422TIP3 H284166 4.354 4.019 14.406 0.2430 -0.8166 -0.0341 4423TIP3 OH284167 6.024 0.848 4.636 -0.0284 0.0597 -0.1737 4423TIP3 H184168 6.033 0.864 4.730 -1.5350 0.6253 -0.1078 4423TIP3 H284169 5.931 0.832 4.622 0.1560 0.0295 -1.5853 4424TIP3 OH284170 8.809 0.909 1.074 0.3784 -0.1392 0.0947 4424TIP3 H184171 8.719 0.876 1.075 -0.1558 1.2695 0.3534 4424TIP3 H284172 8.835 0.906 0.982 -0.1451 0.0004 -0.0582 4425TIP3 OH284173 10.286 9.989 4.987 0.9243 -0.3529 -0.6336 4425TIP3 H184174 10.247 9.968 5.072 -0.3164 1.1515 -0.7893 4425TIP3 H284175 10.216 9.975 4.924 1.1274 0.7502 -1.1316 4426TIP3 OH284176 3.507 11.415 10.421 0.4844 -0.2986 -0.5344 4426TIP3 H184177 3.441 11.383 10.483 0.6463 2.1316 1.0039 4426TIP3 H284178 3.481 11.505 10.403 0.3350 -0.9309 -4.2634 4427TIP3 OH284179 3.857 3.164 14.577 -0.1213 -0.3541 -0.6821 4427TIP3 H184180 3.924 3.102 14.608 2.8223 1.9144 -2.0491 4427TIP3 H284181 3.839 3.136 14.487 -0.5029 -0.5375 -0.5518 4428TIP3 OH284182 10.832 11.009 5.878 -0.1973 0.0652 0.0368 4428TIP3 H184183 10.805 10.944 5.943 0.6639 -2.2368 -1.7715 4428TIP3 H284184 10.771 10.997 5.805 0.8612 0.2877 -0.9088 4429TIP3 OH284185 4.963 2.815 5.814 -0.4237 -0.1011 0.1832 4429TIP3 H184186 5.009 2.743 5.771 -1.3897 -0.6744 0.0807 4429TIP3 H284187 4.919 2.862 5.743 -0.5754 0.0221 0.3571 4430TIP3 OH284188 9.315 4.111 12.366 -0.6879 -0.7126 0.3391 4430TIP3 H184189 9.410 4.123 12.358 -0.8766 0.0300 -1.1049 4430TIP3 H284190 9.297 4.033 12.314 -0.9551 -0.4999 0.1180 4431TIP3 OH284191 4.731 11.279 8.900 -0.3881 0.3002 0.1213 4431TIP3 H184192 4.700 11.213 8.838 -0.1539 -2.3217 2.5998 4431TIP3 H284193 4.800 11.326 8.853 0.5220 -2.2690 -1.2771 4432TIP3 OH284194 2.613 8.099 12.257 -0.4224 0.6231 -0.4162 4432TIP3 H184195 2.544 8.156 12.222 0.0856 1.8111 0.4846 4432TIP3 H284196 2.569 8.049 12.326 -0.4656 1.1261 -0.0775 4433TIP3 OH284197 4.689 3.657 14.925 0.2925 -0.7772 -0.1182 4433TIP3 H184198 4.669 3.700 15.008 0.6067 -2.0178 0.6412 4433TIP3 H284199 4.726 3.726 14.870 -1.7736 0.5367 0.0234 4434TIP3 OH284200 0.511 7.945 9.993 -0.0458 -0.3006 0.3036 4434TIP3 H184201 0.601 7.976 10.000 0.7699 -2.3766 -0.3203 4434TIP3 H284202 0.481 7.975 9.907 0.5089 -0.6599 -0.0218 4435TIP3 OH284203 9.916 2.423 2.464 -0.0058 0.1303 -0.4868 4435TIP3 H184204 9.999 2.402 2.420 0.1457 -1.4019 0.4518 4435TIP3 H284205 9.850 2.407 2.396 0.3808 0.3421 -0.9268 4436TIP3 OH284206 8.916 8.946 0.745 0.3197 -0.2048 -0.1832 4436TIP3 H184207 8.820 8.938 0.752 0.5485 -2.5132 1.5503 4436TIP3 H284208 8.930 8.998 0.666 -2.3914 2.4637 0.8703 4437TIP3 OH284209 7.414 1.205 15.079 -0.4852 0.1592 -0.6670 4437TIP3 H184210 7.401 1.125 15.027 0.6683 -0.4938 0.0034 4437TIP3 H284211 7.495 1.243 15.044 -0.3506 0.3584 -0.1388 4438TIP3 OH284212 8.625 10.440 2.907 -0.0645 -0.4314 -0.7977 4438TIP3 H184213 8.661 10.505 2.967 0.4530 -0.8069 -0.6849 4438TIP3 H284214 8.699 10.382 2.889 -1.0957 -2.5237 1.1293 4439TIP3 OH284215 3.565 11.668 11.289 -0.5350 -0.1965 0.9518 4439TIP3 H184216 3.571 11.762 11.270 -0.2566 -0.7719 -2.5077 4439TIP3 H284217 3.645 11.631 11.251 -2.0535 -2.1485 -0.5920 4440TIP3 OH284218 2.632 0.400 1.989 0.0134 -0.3070 0.6368 4440TIP3 H184219 2.674 0.315 2.001 -0.2495 -0.7048 -1.0460 4440TIP3 H284220 2.703 0.464 1.997 0.7020 -0.8802 -0.7078 4441TIP3 OH284221 11.772 9.322 12.375 -0.4003 0.2561 0.0279 4441TIP3 H184222 11.797 9.236 12.340 1.0423 1.3985 -1.9795 4441TIP3 H284223 11.704 9.303 12.439 -0.7112 -2.3192 -0.9471 4442TIP3 OH284224 4.517 2.134 2.580 0.6364 -0.0889 -0.4708 4442TIP3 H184225 4.538 2.158 2.490 1.6537 1.1876 0.0887 4442TIP3 H284226 4.531 2.039 2.584 2.3275 0.1133 -1.1980 4443TIP3 OH284227 9.458 7.855 11.256 0.1208 0.6592 -0.3890 4443TIP3 H184228 9.549 7.872 11.233 0.0764 0.9222 -0.3710 4443TIP3 H284229 9.443 7.907 11.335 0.0649 0.3181 -0.1712 4444TIP3 OH284230 7.258 11.790 3.478 -0.4564 -0.2070 0.5533 4444TIP3 H184231 7.177 11.774 3.528 -0.3393 -0.8929 0.5405 4444TIP3 H284232 7.229 11.791 3.386 -0.7885 1.8116 0.6488 4445TIP3 OH284233 1.635 8.422 15.146 0.3331 -0.2129 0.1464 4445TIP3 H184234 1.696 8.360 15.185 -0.5102 -0.5775 0.9096 4445TIP3 H284235 1.642 8.501 15.201 0.8823 0.1304 -0.3991 4446TIP3 OH284236 8.772 3.485 10.111 0.9337 -0.5158 0.1909 4446TIP3 H184237 8.796 3.403 10.067 -0.1487 -0.7740 0.0353 4446TIP3 H284238 8.768 3.549 10.040 -0.9514 -0.9627 -0.1875 4447TIP3 OH284239 6.819 11.264 14.032 0.1487 0.3949 0.5145 4447TIP3 H184240 6.868 11.245 14.112 0.4342 3.3126 1.1716 4447TIP3 H284241 6.751 11.325 14.060 -1.2358 -0.3374 -1.1107 4448TIP3 OH284242 6.298 6.654 10.738 0.2521 0.1140 -0.4864 4448TIP3 H184243 6.363 6.608 10.686 0.2290 -1.9944 1.2469 4448TIP3 H284244 6.341 6.672 10.822 -1.1861 -0.8452 0.4948 4449TIP3 OH284245 5.427 6.044 4.395 0.3214 0.1745 -0.2669 4449TIP3 H184246 5.395 6.073 4.309 -1.6054 -0.1465 0.2977 4449TIP3 H284247 5.395 6.110 4.456 -1.1699 -1.2300 0.5848 4450TIP3 OH284248 0.366 7.362 4.248 -0.5346 0.4866 0.1316 4450TIP3 H184249 0.396 7.368 4.157 -0.2431 0.2457 0.2096 4450TIP3 H284250 0.325 7.446 4.265 -2.9246 -0.3694 -1.0283 4451TIP3 OH284251 11.098 2.088 13.557 0.5691 0.4608 0.2061 4451TIP3 H184252 11.007 2.113 13.538 0.6916 0.1919 -0.8043 4451TIP3 H284253 11.141 2.171 13.577 -0.4778 0.3353 3.4595 4452TIP3 OH284254 9.076 8.840 3.046 0.2074 -0.3618 0.6361 4452TIP3 H184255 9.053 8.807 3.133 -0.4947 0.6804 0.8668 4452TIP3 H284256 9.161 8.802 3.027 -0.9871 -3.1703 0.4205 4453TIP3 OH284257 2.593 6.955 1.208 -1.1062 -0.1419 0.2249 4453TIP3 H184258 2.573 6.927 1.118 0.0770 1.1310 -0.4822 4453TIP3 H284259 2.511 6.994 1.239 -1.8218 -1.4943 0.0753 4454TIP3 OH284260 2.346 5.096 11.659 -0.6474 0.0547 0.5777 4454TIP3 H184261 2.272 5.035 11.656 -1.4795 1.0799 -1.7971 4454TIP3 H284262 2.306 5.182 11.651 0.7358 0.7173 0.5187 4455TIP3 OH284263 10.861 10.072 9.895 0.2893 0.4064 -0.4449 4455TIP3 H184264 10.820 10.059 9.810 0.8310 1.3639 -0.8754 4455TIP3 H284265 10.803 10.028 9.958 0.8430 -1.9917 -1.4839 4456TIP3 OH284266 9.552 8.833 3.850 -0.0009 0.4097 0.1191 4456TIP3 H184267 9.634 8.876 3.823 -0.4035 1.1478 0.0522 4456TIP3 H284268 9.487 8.863 3.786 0.2423 -2.5473 -1.7187 4457TIP3 OH284269 9.651 2.621 9.627 0.3025 -0.1002 -0.2673 4457TIP3 H184270 9.581 2.557 9.614 -0.0098 -0.1932 1.6237 4457TIP3 H284271 9.727 2.581 9.584 -0.7165 -0.0310 -2.2804 4458TIP3 OH284272 1.321 10.049 11.120 0.8648 -0.7866 0.3989 4458TIP3 H184273 1.283 10.047 11.208 -0.8485 0.7366 -0.2506 4458TIP3 H284274 1.331 10.142 11.100 0.1602 -1.0761 -1.4422 4459TIP3 OH284275 0.784 11.431 5.325 -0.2954 -0.0923 -0.3515 4459TIP3 H184276 0.741 11.367 5.268 -1.1103 -0.9814 1.1945 4459TIP3 H284277 0.856 11.382 5.365 -0.2892 0.2549 0.0611 4460TIP3 OH284278 8.454 9.346 12.872 -0.6166 0.5382 -0.0428 4460TIP3 H184279 8.408 9.390 12.943 1.0172 -0.9426 2.0783 4460TIP3 H284280 8.543 9.380 12.876 -0.6957 1.1062 -2.0587 4461TIP3 OH284281 12.084 11.388 11.546 0.5213 0.5682 0.4342 4461TIP3 H184282 12.069 11.451 11.475 -1.9988 -0.1555 0.2207 4461TIP3 H284283 12.064 11.437 11.626 1.3633 0.8017 0.5171 4462TIP3 OH284284 4.433 4.975 1.861 -0.0858 -0.6172 -0.3076 4462TIP3 H184285 4.514 4.932 1.889 0.6359 2.1730 2.4468 4462TIP3 H284286 4.462 5.044 1.802 -0.3622 0.6180 0.9633 4463TIP3 OH284287 11.216 0.339 14.413 -0.0901 0.0517 -0.5689 4463TIP3 H184288 11.174 0.395 14.478 -1.3138 -0.5155 -0.8352 4463TIP3 H284289 11.183 0.251 14.433 -0.4972 -0.1310 -1.9352 4464TIP3 OH284290 10.786 8.751 11.100 0.1379 -0.6033 0.2818 4464TIP3 H184291 10.849 8.685 11.130 0.8868 0.1123 0.3082 4464TIP3 H284292 10.704 8.703 11.091 0.8542 -1.7281 -0.5061 4465TIP3 OH284293 7.129 0.487 9.942 0.6789 -0.4611 0.3099 4465TIP3 H184294 7.074 0.467 10.018 1.3601 -1.7833 0.4968 4465TIP3 H284295 7.185 0.410 9.933 0.3977 -0.4740 -1.7402 4466TIP3 OH284296 7.333 6.318 1.083 -0.8357 -0.1606 0.5522 4466TIP3 H184297 7.351 6.411 1.072 -1.3724 -0.0595 0.5183 4466TIP3 H284298 7.384 6.275 1.014 -2.2649 0.2682 -0.8288 4467TIP3 OH284299 5.571 2.413 0.706 0.2031 -0.4131 0.1716 4467TIP3 H184300 5.653 2.461 0.696 0.2317 -0.5101 -0.0719 4467TIP3 H284301 5.595 2.321 0.694 0.4305 -0.6714 2.2349 4468TIP3 OH284302 4.416 6.482 5.056 -0.6009 0.1380 0.6991 4468TIP3 H184303 4.469 6.499 4.978 -1.4870 -1.1442 -0.1980 4468TIP3 H284304 4.391 6.390 5.049 -1.9020 0.3918 1.7563 4469TIP3 OH284305 8.672 1.652 9.329 0.1979 -0.3925 0.3134 4469TIP3 H184306 8.755 1.659 9.280 0.3501 -1.8847 0.3332 4469TIP3 H284307 8.638 1.566 9.305 -1.6627 0.4380 -0.1529 4470TIP3 OH284308 8.963 2.555 0.202 -0.2452 0.0962 0.2041 4470TIP3 H184309 8.899 2.617 0.237 -0.2928 0.5768 -0.7002 4470TIP3 H284310 8.987 2.500 0.276 -1.3643 0.2069 0.6559 4471TIP3 OH284311 0.476 4.347 10.378 -0.3421 0.2215 -0.1888 4471TIP3 H184312 0.556 4.373 10.333 -0.2850 1.4849 0.6039 4471TIP3 H284313 0.472 4.403 10.455 -1.9836 0.2029 -0.2157 4472TIP3 OH284314 2.221 5.485 4.165 -0.3657 -0.1482 0.1571 4472TIP3 H184315 2.166 5.536 4.106 0.3621 -0.6625 -0.9969 4472TIP3 H284316 2.278 5.549 4.207 -0.0911 0.0962 -0.5811 4473TIP3 OH284317 3.196 0.451 10.618 -0.0439 0.1809 0.7780 4473TIP3 H184318 3.160 0.464 10.530 -2.1577 -1.7833 1.2634 4473TIP3 H284319 3.163 0.526 10.668 1.0336 1.2203 -0.0055 4474TIP3 OH284320 9.495 4.788 2.809 -0.1983 -0.0583 0.1907 4474TIP3 H184321 9.487 4.693 2.808 3.3289 -0.4661 -0.8559 4474TIP3 H284322 9.544 4.807 2.889 -3.5902 1.3649 2.1824 4475TIP3 OH284323 0.526 11.082 14.891 0.1215 0.3844 -0.1835 4475TIP3 H184324 0.452 11.136 14.919 0.8963 1.3099 0.1518 4475TIP3 H284325 0.511 11.066 14.798 -2.4626 -2.6554 0.5681 4476TIP3 OH284326 7.271 8.918 11.748 -0.6398 -0.6661 -0.7937 4476TIP3 H184327 7.232 8.962 11.673 -0.1690 -0.9900 -1.2342 4476TIP3 H284328 7.202 8.861 11.781 0.1916 -3.2914 -3.1894 4477TIP3 OH284329 4.399 11.269 4.133 0.3174 0.2765 -0.8778 4477TIP3 H184330 4.335 11.325 4.176 0.7934 1.6355 -1.8597 4477TIP3 H284331 4.371 11.180 4.153 -0.3044 0.8515 0.9710 4478TIP3 OH284332 11.438 11.588 13.124 -0.0717 -0.4296 -0.5032 4478TIP3 H184333 11.517 11.562 13.171 -0.3027 -0.0450 0.1012 4478TIP3 H284334 11.449 11.682 13.108 -0.9461 -0.1009 0.6652 4479TIP3 OH284335 8.024 0.752 0.258 0.4021 0.0266 0.1597 4479TIP3 H184336 8.087 0.681 0.248 1.7280 0.9169 1.6898 4479TIP3 H284337 7.942 0.708 0.281 0.7068 -1.0931 -0.7990 4480TIP3 OH284338 1.994 10.839 0.824 -0.1547 0.6652 -0.2002 4480TIP3 H184339 2.078 10.880 0.847 1.2452 -1.7175 -0.7148 4480TIP3 H284340 1.932 10.876 0.887 1.7987 0.6800 1.8521 4481TIP3 OH284341 3.252 10.797 0.515 0.3008 -0.5569 -0.2628 4481TIP3 H184342 3.287 10.807 0.426 -1.6295 -0.9805 -1.1111 4481TIP3 H284343 3.177 10.739 0.505 0.3883 -1.0906 1.7629 4482TIP3 OH284344 10.696 4.307 10.368 -0.0411 -0.3167 -0.0855 4482TIP3 H184345 10.622 4.287 10.425 0.7568 -0.7895 0.7986 4482TIP3 H284346 10.717 4.399 10.387 -1.6709 0.4974 -1.8373 4483TIP3 OH284347 11.913 3.834 1.928 -0.5142 0.1784 0.8975 4483TIP3 H184348 12.004 3.828 1.900 -0.7965 0.8483 -0.2254 4483TIP3 H284349 11.909 3.781 2.008 0.3832 -1.6094 -0.1938 4484TIP3 OH284350 11.327 11.452 4.614 -0.6058 0.2938 0.0235 4484TIP3 H184351 11.310 11.362 4.586 -0.1959 0.5705 -1.1433 4484TIP3 H284352 11.390 11.486 4.551 0.0159 1.0867 1.0407 4485TIP3 OH284353 8.860 11.376 11.284 0.0374 -0.3384 -0.3194 4485TIP3 H184354 8.832 11.439 11.218 1.0046 -0.2989 -0.7166 4485TIP3 H284355 8.820 11.405 11.365 -0.0801 0.3903 -0.6354 4486TIP3 OH284356 8.088 3.781 13.317 -0.0928 -0.4036 -0.2491 4486TIP3 H184357 8.150 3.840 13.359 -0.7174 -0.4307 0.7270 4486TIP3 H284358 8.117 3.777 13.226 -0.2463 1.7058 -0.4392 4487TIP3 OH284359 0.973 2.663 0.411 0.1545 -0.6698 0.0872 4487TIP3 H184360 0.975 2.729 0.481 -0.7351 -1.2970 0.7352 4487TIP3 H284361 1.065 2.649 0.389 0.3980 0.2224 0.4775 4488TIP3 OH284362 1.794 10.057 9.345 -0.5720 -0.2044 0.1635 4488TIP3 H184363 1.775 10.135 9.293 -0.7202 -0.9112 -0.8804 4488TIP3 H284364 1.805 10.090 9.434 -0.3116 1.0419 -0.3036 4489TIP3 OH284365 10.163 5.114 1.915 0.2979 0.5438 0.6296 4489TIP3 H184366 10.237 5.072 1.959 -0.4808 -0.1353 1.3118 4489TIP3 H284367 10.091 5.051 1.923 -0.1849 0.9073 -0.6043 4490TIP3 OH284368 11.186 4.866 0.309 -0.1634 0.4912 0.0082 4490TIP3 H184369 11.205 4.796 0.245 0.6263 1.1675 -0.5099 4490TIP3 H284370 11.271 4.906 0.327 -0.2066 -0.3046 2.2546 4491TIP3 OH284371 1.456 8.660 13.937 0.6836 -0.4756 -0.2954 4491TIP3 H184372 1.472 8.743 13.984 -1.0463 -0.8123 1.0051 4491TIP3 H284373 1.360 8.652 13.934 0.6415 -0.4326 -4.1184 4492TIP3 OH284374 2.077 2.640 4.766 0.1608 0.5714 0.3629 4492TIP3 H184375 2.128 2.667 4.843 1.2062 -0.2272 -0.0162 4492TIP3 H284376 2.140 2.645 4.694 -1.4205 3.8070 -0.9825 4493TIP3 OH284377 5.841 8.048 10.607 0.2407 -0.7370 0.4464 4493TIP3 H184378 5.765 8.054 10.549 -0.1966 -2.2293 0.8467 4493TIP3 H284379 5.842 8.132 10.654 -0.9900 -0.5963 0.2442 4494TIP3 OH284380 5.567 10.112 12.225 0.4338 0.1823 -0.1696 4494TIP3 H184381 5.646 10.065 12.196 -0.4573 -1.0207 -0.7377 4494TIP3 H284382 5.588 10.204 12.211 1.3756 -0.1681 -1.2422 4495TIP3 OH284383 4.180 2.244 13.941 -0.5420 0.4853 -0.3071 4495TIP3 H184384 4.248 2.187 13.978 1.1516 2.7510 0.3007 4495TIP3 H284385 4.130 2.275 14.017 0.1564 1.7114 -0.3127 4496TIP3 OH284386 1.451 8.207 15.421 0.0128 -0.5161 -0.2587 4496TIP3 H184387 1.463 8.217 15.327 -0.9158 0.8505 -0.2677 4496TIP3 H284388 1.500 8.128 15.444 0.6812 -0.5754 -1.7941 4497TIP3 OH284389 9.502 2.184 1.760 -0.1202 0.1965 -0.3471 4497TIP3 H184390 9.543 2.270 1.764 -1.6795 0.9380 0.7798 4497TIP3 H284391 9.515 2.146 1.847 0.0880 -0.4870 -0.6653 4498TIP3 OH284392 2.346 5.238 13.521 -0.1682 -0.6257 -0.1858 4498TIP3 H184393 2.263 5.283 13.533 0.0342 -0.5286 0.9683 4498TIP3 H284394 2.390 5.287 13.451 -1.3045 -1.0346 -1.2142 4499TIP3 OH284395 11.638 7.083 4.457 -0.6471 -0.3667 -0.2721 4499TIP3 H184396 11.709 7.116 4.512 -0.9893 0.9356 -0.5833 4499TIP3 H284397 11.673 7.001 4.421 1.7070 1.3783 -2.3407 4500TIP3 OH284398 3.239 0.958 13.641 -0.1014 -0.5473 -0.2559 4500TIP3 H184399 3.327 0.995 13.629 0.0826 -1.0381 -0.4404 4500TIP3 H284400 3.205 0.951 13.552 -0.7215 0.5663 -0.1311 4501TIP3 OH284401 2.809 1.504 9.401 0.0534 0.2370 0.1745 4501TIP3 H184402 2.869 1.520 9.328 -2.2078 0.9729 -1.6603 4501TIP3 H284403 2.753 1.582 9.404 -3.0618 -1.7778 -0.5866 4502TIP3 OH284404 11.035 7.291 11.648 -0.0965 0.2223 0.4903 4502TIP3 H184405 10.998 7.203 11.639 -0.1949 0.1608 1.4115 4502TIP3 H284406 10.959 7.347 11.668 0.1276 0.3165 1.0892 4503TIP3 OH284407 8.522 11.504 13.666 0.0986 -0.1744 0.7107 4503TIP3 H184408 8.526 11.415 13.702 0.9592 -0.6143 -0.4185 4503TIP3 H284409 8.609 11.519 13.629 -0.5844 0.4570 -0.6779 4504TIP3 OH284410 10.093 6.389 11.710 -0.6044 -0.1445 0.5576 4504TIP3 H184411 10.005 6.383 11.748 -1.4456 -0.3527 -1.2915 4504TIP3 H284412 10.078 6.397 11.616 1.3781 -0.6995 0.1409 4505TIP3 OH284413 10.922 5.517 0.936 0.2612 -0.5212 0.1006 4505TIP3 H184414 10.940 5.532 0.843 0.3801 0.6063 0.3032 4505TIP3 H284415 10.827 5.507 0.940 0.2063 -0.0712 -0.0714 4506TIP3 OH284416 1.388 5.195 14.909 -0.0522 0.2274 0.2208 4506TIP3 H184417 1.424 5.208 14.822 1.5006 -2.0368 0.4425 4506TIP3 H284418 1.463 5.206 14.968 -0.0047 -2.7969 0.8475 4507TIP3 OH284419 11.039 3.908 4.115 -0.0800 -0.0730 -0.1265 4507TIP3 H184420 11.073 3.997 4.131 0.1584 0.2900 -2.3235 4507TIP3 H284421 10.958 3.922 4.066 -1.2522 -1.0635 1.4447 4508TIP3 OH284422 2.570 12.018 5.561 -0.3175 0.0133 0.1698 4508TIP3 H184423 2.584 12.054 5.474 0.1749 -3.6428 -1.4681 4508TIP3 H284424 2.482 11.979 5.556 -1.1531 1.4984 2.0795 4509TIP3 OH284425 7.813 10.298 13.085 -0.0963 -0.3647 -0.3127 4509TIP3 H184426 7.804 10.204 13.100 2.8140 -0.3425 2.5968 4509TIP3 H284427 7.873 10.305 13.010 -0.4501 -0.7855 -0.6428 4510TIP3 OH284428 8.046 5.698 13.089 -0.1877 0.5182 0.1531 4510TIP3 H184429 8.013 5.787 13.103 -1.5090 0.0019 0.3523 4510TIP3 H284430 8.062 5.694 12.994 -1.1918 0.6151 -0.0297 4511TIP3 OH284431 6.812 5.920 10.928 0.4488 -0.1469 -0.2969 4511TIP3 H184432 6.806 5.919 11.024 -0.7134 -1.5049 -0.3296 4511TIP3 H284433 6.852 5.835 10.906 -1.6724 -1.0317 -1.0538 4512TIP3 OH284434 7.207 3.954 3.756 -0.2823 -0.1652 -0.2451 4512TIP3 H184435 7.245 4.041 3.747 0.0819 -0.3577 -0.5892 4512TIP3 H284436 7.260 3.898 3.699 -0.9716 -0.4721 -0.6036 4513TIP3 OH284437 3.315 3.760 1.452 0.0964 0.0935 0.2915 4513TIP3 H184438 3.354 3.846 1.470 0.3028 -0.0481 0.5237 4513TIP3 H284439 3.234 3.780 1.404 -0.8960 0.5505 2.0363 4514TIP3 OH284440 0.212 11.637 4.438 -0.7847 -0.3292 -0.0084 4514TIP3 H184441 0.271 11.591 4.379 -1.3230 -0.3423 -0.5409 4514TIP3 H284442 0.260 11.643 4.521 0.2464 0.2760 -0.6332 4515TIP3 OH284443 6.840 5.873 11.224 0.1985 0.6195 0.4659 4515TIP3 H184444 6.788 5.794 11.237 2.1258 -0.2740 3.9077 4515TIP3 H284445 6.875 5.894 11.311 2.8623 3.0531 -1.0071 4516TIP3 OH284446 11.008 9.631 12.854 0.0094 -0.3659 0.6037 4516TIP3 H184447 10.932 9.690 12.851 1.2447 1.2693 -0.3204 4516TIP3 H284448 11.053 9.653 12.935 1.1069 0.8608 -0.2998 4517TIP3 OH284449 3.023 3.427 0.411 -0.0682 0.0583 0.4372 4517TIP3 H184450 3.041 3.457 0.501 -0.5777 1.0416 0.2221 4517TIP3 H284451 3.039 3.504 0.357 1.8409 -0.9568 -0.5220 4518TIP3 OH284452 6.569 11.214 3.263 -0.2391 0.1295 -0.0681 4518TIP3 H184453 6.587 11.305 3.285 3.2017 -0.0015 -1.6347 4518TIP3 H284454 6.512 11.218 3.186 0.6661 1.0743 -0.7249 4519TIP3 OH284455 1.197 0.760 15.010 -0.3191 0.4862 -0.4133 4519TIP3 H184456 1.230 0.770 14.921 1.4040 0.3614 0.1711 4519TIP3 H284457 1.262 0.805 15.065 -0.6709 -0.5171 0.8740 4520TIP3 OH284458 10.941 11.300 12.613 -0.5023 -0.4027 0.1993 4520TIP3 H184459 10.934 11.230 12.678 0.2621 -0.0158 0.7080 4520TIP3 H284460 10.963 11.254 12.532 0.5119 -0.7220 0.6399 4521TIP3 OH284461 1.821 8.687 5.589 0.3518 0.4405 0.4600 4521TIP3 H184462 1.900 8.695 5.534 0.6523 -0.3204 0.7739 4521TIP3 H284463 1.814 8.772 5.632 1.0269 0.5060 0.4551 4522TIP3 OH284464 10.677 0.612 4.639 0.1577 0.6054 -0.0217 4522TIP3 H184465 10.628 0.602 4.720 -1.8004 -0.4587 -1.2659 4522TIP3 H284466 10.708 0.703 4.641 -0.0094 0.6663 1.7965 4523TIP3 OH284467 6.481 11.935 0.953 0.3538 0.0478 0.0353 4523TIP3 H184468 6.498 11.855 1.002 -1.1295 -0.1444 0.2744 4523TIP3 H284469 6.430 11.907 0.877 -1.1251 0.8678 0.6886 4524TIP3 OH284470 5.619 4.107 10.828 0.0137 -0.5465 0.2602 4524TIP3 H184471 5.681 4.035 10.813 -0.4602 -1.0510 0.6857 4524TIP3 H284472 5.570 4.081 10.906 -0.5009 0.0091 0.1300 4525TIP3 OH284473 0.269 1.360 5.348 0.7682 -0.7138 0.1399 4525TIP3 H184474 0.284 1.320 5.262 0.5547 -0.0975 -0.1836 4525TIP3 H284475 0.313 1.445 5.343 0.8544 -0.7262 0.6820 4526TIP3 OH284476 0.956 5.365 13.256 0.0753 0.8599 0.6179 4526TIP3 H184477 0.907 5.445 13.238 -0.5303 -0.0126 -1.9346 4526TIP3 H284478 1.032 5.370 13.198 1.8041 1.0072 2.7338 4527TIP3 OH284479 3.040 2.655 14.512 0.0257 -0.5799 0.1508 4527TIP3 H184480 3.031 2.711 14.435 1.3846 0.8891 1.0055 4527TIP3 H284481 2.956 2.610 14.518 -0.6411 0.3616 -1.3429 4528TIP3 OH284482 3.723 7.304 14.968 0.1304 0.0330 -0.2765 4528TIP3 H184483 3.657 7.263 15.023 -1.3832 1.1670 -1.1491 4528TIP3 H284484 3.711 7.398 14.982 0.3526 0.3202 -1.7694 4529TIP3 OH284485 11.833 10.804 0.905 -0.2475 -0.1568 -0.1191 4529TIP3 H184486 11.804 10.794 0.996 0.7670 0.5342 0.3049 4529TIP3 H284487 11.898 10.735 0.893 -1.1274 -0.9086 -0.6640 4530TIP3 OH284488 1.000 1.555 3.914 0.5056 -0.0871 -0.0921 4530TIP3 H184489 0.983 1.619 3.983 -2.9744 0.0934 -0.9482 4530TIP3 H284490 1.024 1.607 3.838 -0.8215 0.1221 -0.3806 4531TIP3 OH284491 11.417 1.734 0.421 0.0422 0.8753 -0.2663 4531TIP3 H184492 11.492 1.705 0.369 -1.0091 -1.0400 -0.8053 4531TIP3 H284493 11.361 1.780 0.359 0.8766 2.6087 0.2093 4532TIP3 OH284494 2.104 2.039 3.737 -0.2152 -0.1343 -0.1365 4532TIP3 H184495 2.069 1.993 3.660 -0.3257 1.2584 -0.9664 4532TIP3 H284496 2.136 1.970 3.795 -1.5984 -1.3092 -0.7145 4533TIP3 OH284497 5.987 1.230 4.512 0.0868 -0.3199 -0.7336 4533TIP3 H184498 5.909 1.214 4.459 -1.5744 0.2509 1.4072 4533TIP3 H284499 5.964 1.199 4.599 2.5954 -0.9066 -0.2126 4534TIP3 OH284500 8.671 2.945 14.029 0.7816 -0.9147 -0.1270 4534TIP3 H184501 8.625 2.885 13.971 -0.3680 -0.9449 0.7652 4534TIP3 H284502 8.603 3.003 14.063 1.6110 -0.1344 0.2691 4535TIP3 OH284503 7.188 2.016 13.054 0.5499 -0.8080 0.1597 4535TIP3 H184504 7.142 2.030 12.971 -0.4891 -2.5854 0.3946 4535TIP3 H284505 7.276 2.050 13.039 -0.3220 1.1823 -0.8440 4536TIP3 OH284506 10.712 1.470 11.534 -0.2235 0.6724 0.0576 4536TIP3 H184507 10.769 1.533 11.489 -0.0627 -0.0751 -0.8127 4536TIP3 H284508 10.769 1.426 11.597 -0.2941 1.2470 0.5382 4537TIP3 OH284509 9.776 10.202 2.945 0.3941 0.4023 0.3670 4537TIP3 H184510 9.799 10.261 3.017 0.3112 -0.8246 1.4341 4537TIP3 H284511 9.697 10.157 2.974 0.2211 0.0468 -0.5969 4538TIP3 OH284512 9.036 2.097 14.746 0.2017 0.0734 0.1388 4538TIP3 H184513 8.959 2.147 14.722 1.3123 0.3122 -3.4557 4538TIP3 H284514 9.060 2.048 14.667 2.4604 -1.7345 1.7709 4539TIP3 OH284515 1.091 4.963 15.246 -0.0786 0.2067 -0.0713 4539TIP3 H184516 1.015 4.937 15.194 1.0003 0.4641 -1.8524 4539TIP3 H284517 1.111 4.887 15.300 -0.3605 -0.6131 -1.1007 4540TIP3 OH284518 9.894 7.480 13.981 0.4054 -0.0305 0.2134 4540TIP3 H184519 9.881 7.512 14.070 -0.3296 -0.0748 0.1293 4540TIP3 H284520 9.948 7.401 13.991 -1.4017 -1.2395 0.8247 4541TIP3 OH284521 5.756 0.855 2.730 0.0321 -0.2352 -0.2534 4541TIP3 H184522 5.811 0.871 2.654 1.1925 0.4155 0.6906 4541TIP3 H284523 5.786 0.770 2.764 0.7133 0.2728 0.4522 4542TIP3 OH284524 2.918 3.118 11.757 -0.2390 -0.1691 0.1898 4542TIP3 H184525 2.862 3.193 11.778 0.6027 0.1509 1.3789 4542TIP3 H284526 3.004 3.155 11.741 -0.0012 -0.8133 -0.0898 4543TIP3 OH284527 6.439 10.091 0.655 0.8582 0.0828 -0.1423 4543TIP3 H184528 6.485 10.030 0.713 2.7454 -1.7612 -3.2736 4543TIP3 H284529 6.359 10.045 0.631 1.1582 -0.1382 -0.7182 4544TIP3 OH284530 7.969 1.706 1.040 -0.0684 -0.0075 -0.0004 4544TIP3 H184531 7.913 1.721 1.116 -1.4755 -0.0641 -0.9833 4544TIP3 H284532 8.046 1.661 1.075 -0.5195 0.2841 1.4301 4545TIP3 OH284533 4.420 0.673 5.751 -0.1353 -0.7222 0.0097 4545TIP3 H184534 4.386 0.585 5.766 -2.0323 0.0531 0.5158 4545TIP3 H284535 4.371 0.729 5.811 -1.2551 1.1163 -2.4379 4546TIP3 OH284536 8.318 0.390 3.793 0.1005 0.5168 0.1474 4546TIP3 H184537 8.411 0.372 3.806 0.2282 1.6210 0.8685 4546TIP3 H284538 8.273 0.328 3.851 0.3715 -0.1739 -0.3750 4547TIP3 OH284539 10.000 7.230 1.819 -0.8339 -0.3571 -0.6228 4547TIP3 H184540 10.070 7.239 1.884 -1.1339 -3.4901 0.2957 4547TIP3 H284541 9.992 7.317 1.780 1.0447 1.0310 1.8040 4548TIP3 OH284542 5.626 12.027 0.084 -0.2792 -0.6938 -0.7142 4548TIP3 H184543 5.659 12.116 0.072 -1.8506 0.2145 1.0969 4548TIP3 H284544 5.674 11.974 0.021 0.6559 1.4480 -1.8841 4549TIP3 OH284545 8.418 8.857 12.101 -0.0319 0.2444 -0.1866 4549TIP3 H184546 8.501 8.811 12.087 0.1276 -1.1774 4.1056 4549TIP3 H284547 8.351 8.789 12.096 -0.1774 0.0776 2.5639 4550TIP3 OH284548 0.448 8.321 13.292 -0.6212 -0.0280 -0.5753 4550TIP3 H184549 0.475 8.285 13.377 -0.4355 -0.6203 -0.8857 4550TIP3 H284550 0.366 8.277 13.272 0.4572 -1.5973 -1.7688 4551TIP3 OH284551 0.307 8.930 1.528 0.2665 0.0275 0.4434 4551TIP3 H184552 0.312 9.023 1.547 -2.6129 0.5857 -0.9655 4551TIP3 H284553 0.383 8.912 1.473 1.7046 1.1336 1.9842 4552TIP3 OH284554 5.138 0.408 13.044 0.9774 0.2148 0.5166 4552TIP3 H184555 5.054 0.421 13.088 0.6630 -2.0730 0.6815 4552TIP3 H284556 5.132 0.462 12.965 -0.6916 -0.0002 0.4627 4553TIP3 OH284557 7.303 1.639 1.733 -0.2268 -0.0452 -0.0473 4553TIP3 H184558 7.239 1.600 1.793 -0.5182 0.5665 0.0448 4553TIP3 H284559 7.254 1.653 1.652 -0.3805 0.9615 0.2041 4554TIP3 OH284560 12.100 6.045 1.567 -0.3046 0.0464 -0.4643 4554TIP3 H184561 12.105 6.017 1.475 -0.9815 -0.1956 -0.4281 4554TIP3 H284562 0.048 6.109 1.576 0.4192 -0.6842 -0.8891 4555TIP3 OH284563 1.348 5.629 5.452 0.1624 -0.1894 0.4408 4555TIP3 H184564 1.383 5.701 5.505 -0.8679 1.7297 -1.3463 4555TIP3 H284565 1.256 5.651 5.439 0.1144 -1.1801 -1.1807 4556TIP3 OH284566 9.968 1.927 11.355 -0.2633 -0.2589 -0.1338 4556TIP3 H184567 10.011 1.945 11.438 -1.1984 1.0796 0.0905 4556TIP3 H284568 9.994 1.999 11.298 -1.0102 -0.2157 -0.4355 4557TIP3 OH284569 3.561 4.146 13.926 -0.3689 -0.0399 -0.1277 4557TIP3 H184570 3.542 4.127 13.834 0.0008 -0.6676 -0.0824 4557TIP3 H284571 3.600 4.065 13.959 1.2746 0.7886 0.0879 4558TIP3 OH284572 8.089 3.100 14.138 0.4316 -0.1583 -0.5881 4558TIP3 H184573 8.150 3.075 14.208 1.2844 0.7819 -0.9796 4558TIP3 H284574 8.117 3.049 14.062 0.4561 -0.0527 -0.6500 4559TIP3 OH284575 0.949 10.958 2.435 -0.0373 -0.2125 -0.0074 4559TIP3 H184576 0.916 11.034 2.387 2.1443 0.3169 -0.7902 4559TIP3 H284577 0.951 10.888 2.370 1.6029 0.1439 -0.4129 4560TIP3 OH284578 7.335 0.657 10.001 0.0725 0.2515 -0.2307 4560TIP3 H184579 7.274 0.594 9.961 -0.5041 0.2526 0.6218 4560TIP3 H284580 7.280 0.730 10.029 0.3578 -0.0394 1.1497 4561TIP3 OH284581 11.181 12.053 3.193 -0.4981 0.1513 0.3026 4561TIP3 H184582 11.131 12.057 3.275 -0.0026 1.7583 0.5643 4561TIP3 H284583 11.258 12.108 3.210 0.3800 -0.7158 -0.7450 4562TIP3 OH284584 1.050 6.324 0.629 -0.0426 -0.0885 -0.0423 4562TIP3 H184585 1.145 6.333 0.636 -0.3351 2.7563 1.3694 4562TIP3 H284586 1.033 6.234 0.657 2.1849 -0.6026 -0.1413 4563TIP3 OH284587 3.206 11.368 11.612 -0.2479 0.3760 -0.6876 4563TIP3 H184588 3.218 11.463 11.619 0.6299 0.2838 -0.7484 4563TIP3 H284589 3.295 11.332 11.621 -0.5262 -0.4212 -1.0080 4564TIP3 OH284590 8.634 5.066 5.008 0.1263 -0.0552 -0.0728 4564TIP3 H184591 8.707 5.037 5.063 1.3076 0.2085 -1.4566 4564TIP3 H284592 8.612 5.153 5.040 -1.5246 -1.2015 2.2109 4565TIP3 OH284593 0.554 10.485 10.088 -0.2611 0.1471 -0.3775 4565TIP3 H184594 0.636 10.535 10.095 -0.7366 0.7941 0.8210 4565TIP3 H284595 0.580 10.403 10.048 0.9919 0.3395 -0.0153 4566TIP3 OH284596 4.386 5.305 14.757 0.3575 -0.2615 -0.1858 4566TIP3 H184597 4.401 5.382 14.813 0.3356 -0.2755 -0.1601 4566TIP3 H284598 4.435 5.323 14.677 0.4980 -0.2990 -0.1079 4567TIP3 OH284599 1.148 8.704 0.542 -0.2046 0.4769 -0.0659 4567TIP3 H184600 1.225 8.761 0.540 0.8950 -0.9323 0.3922 4567TIP3 H284601 1.101 8.724 0.460 1.6366 0.0798 -1.2852 4568TIP3 OH284602 7.515 3.668 3.860 -0.6639 0.2797 -0.1902 4568TIP3 H184603 7.549 3.720 3.787 -2.3050 0.8736 -0.5631 4568TIP3 H284604 7.465 3.597 3.819 0.1695 -0.6555 0.3465 4569TIP3 OH284605 8.701 11.182 0.365 -0.0624 -0.0654 -0.3732 4569TIP3 H184606 8.734 11.096 0.338 -0.9056 -0.6087 0.2830 4569TIP3 H284607 8.744 11.244 0.306 3.2436 -0.5591 1.2974 4570TIP3 OH284608 5.080 6.224 11.145 0.4999 0.2178 -0.8480 4570TIP3 H184609 5.074 6.298 11.085 1.2810 0.0236 -1.1858 4570TIP3 H284610 5.172 6.224 11.172 0.0483 0.6759 0.8331 4571TIP3 OH284611 3.552 10.526 10.599 -0.0727 0.5708 0.0173 4571TIP3 H184612 3.497 10.465 10.550 -1.1293 1.0565 0.5507 4571TIP3 H284613 3.580 10.591 10.535 1.0965 -0.4740 -0.5641 4572TIP3 OH284614 3.764 2.927 9.765 0.4566 0.3502 -0.0119 4572TIP3 H184615 3.770 2.868 9.689 -0.6952 -0.5626 0.5755 4572TIP3 H284616 3.791 3.012 9.731 -2.4084 0.5650 -2.1948 4573TIP3 OH284617 7.122 3.975 3.078 0.0869 -0.0502 0.3561 4573TIP3 H184618 7.188 4.023 3.129 -0.3621 -0.1521 1.0359 4573TIP3 H284619 7.173 3.924 3.016 0.6042 0.8325 0.0333 4574TIP3 OH284620 1.225 2.647 4.714 -0.5214 -0.3839 -0.0881 4574TIP3 H184621 1.224 2.558 4.679 -1.2627 -0.4844 0.1571 4574TIP3 H284622 1.252 2.636 4.805 -1.6383 -0.4896 0.2426 4575TIP3 OH284623 0.080 1.164 2.857 0.0798 -0.1344 -0.2308 4575TIP3 H184624 0.088 1.118 2.940 -1.7494 0.4141 0.2786 4575TIP3 H284625 12.111 1.185 2.849 0.4140 0.9562 -1.8071 4576TIP3 OH284626 2.468 0.287 3.571 0.2369 -0.6352 0.2486 4576TIP3 H184627 2.496 0.378 3.571 0.1292 -0.5734 2.3431 4576TIP3 H284628 2.535 0.241 3.622 -0.0794 -1.6249 -0.2012 4577TIP3 OH284629 10.955 4.478 11.519 0.0947 -0.3583 -0.2302 4577TIP3 H184630 10.942 4.413 11.588 -1.5324 -0.8976 -0.9907 4577TIP3 H284631 10.867 4.506 11.495 0.7213 2.8719 0.6887 4578TIP3 OH284632 4.966 4.579 4.566 0.3378 -0.1432 -0.0062 4578TIP3 H184633 5.042 4.596 4.622 0.6646 0.7441 -0.6806 4578TIP3 H284634 5.004 4.548 4.484 -0.1275 -1.3247 0.2053 4579TIP3 OH284635 3.484 7.752 1.416 -0.4077 0.5035 -0.0386 4579TIP3 H184636 3.458 7.689 1.350 0.4476 0.4643 -0.3376 4579TIP3 H284637 3.446 7.719 1.498 0.5050 -0.7046 -0.0838 4580TIP3 OH284638 4.611 4.273 1.286 -0.1551 -0.0411 0.2050 4580TIP3 H184639 4.689 4.324 1.264 -0.7837 1.1661 0.7259 4580TIP3 H284640 4.543 4.306 1.228 -0.7254 0.1719 0.9778 4581TIP3 OH284641 2.369 10.175 14.506 -0.0307 -0.0234 0.1210 4581TIP3 H184642 2.427 10.216 14.571 0.3180 1.1055 -0.8688 4581TIP3 H284643 2.294 10.234 14.501 0.8750 1.0371 -1.9693 4582TIP3 OH284644 2.481 10.670 3.396 -0.2491 0.0796 -0.6082 4582TIP3 H184645 2.508 10.736 3.459 -0.3966 -0.1683 -0.2829 4582TIP3 H284646 2.562 10.645 3.352 0.4209 -1.9215 1.5601 4583TIP3 OH284647 10.903 1.614 12.910 -0.3670 -0.1210 -0.2617 4583TIP3 H184648 10.931 1.685 12.967 0.1003 -0.1936 -0.4008 4583TIP3 H284649 10.880 1.657 12.827 -0.3037 -0.1031 -0.2703 4584TIP3 OH284650 11.775 12.018 3.535 -0.3684 0.4973 0.4405 4584TIP3 H184651 11.841 11.949 3.527 -1.1080 -0.5192 2.2920 4584TIP3 H284652 11.773 12.060 3.449 1.5799 -0.4264 -0.1226 4585TIP3 OH284653 7.011 5.027 3.005 0.6543 -0.0360 0.4455 4585TIP3 H184654 6.965 4.943 3.003 -0.3586 0.5076 0.2324 4585TIP3 H284655 7.011 5.057 2.914 -0.2980 0.8772 0.7292 4586TIP3 OH284656 9.731 10.740 12.299 -0.2229 0.7502 0.6483 4586TIP3 H184657 9.733 10.755 12.394 1.0389 1.0868 0.5884 4586TIP3 H284658 9.694 10.653 12.289 -0.6129 0.8146 1.4390 4587TIP3 OH284659 9.175 4.984 13.034 0.0453 -0.2030 -0.3223 4587TIP3 H184660 9.199 4.891 13.033 0.8256 -0.0158 -1.3416 4587TIP3 H284661 9.136 4.999 12.948 -0.9771 0.2099 0.1988 4588TIP3 OH284662 1.596 8.718 11.437 0.4613 -0.3274 0.1021 4588TIP3 H184663 1.641 8.638 11.464 2.2186 1.1585 1.8461 4588TIP3 H284664 1.523 8.726 11.499 -0.3192 -1.0400 -0.6917 4589TIP3 OH284665 11.017 9.733 2.781 0.2376 0.6980 0.2737 4589TIP3 H184666 10.955 9.717 2.852 1.2568 -1.6159 0.7376 4589TIP3 H284667 11.026 9.828 2.777 -1.1185 0.9425 2.1129 4590TIP3 OH284668 7.419 0.745 0.454 0.1846 0.6442 -0.3235 4590TIP3 H184669 7.468 0.770 0.376 1.0533 -0.3856 -0.1218 4590TIP3 H284670 7.415 0.649 0.451 1.1211 0.5074 1.4059 4591TIP3 OH284671 6.185 7.008 2.620 -0.1173 0.7362 -0.4483 4591TIP3 H184672 6.249 6.942 2.647 -0.1481 0.8578 -0.0785 4591TIP3 H284673 6.155 6.978 2.533 -0.8642 -0.2800 0.1372 4592TIP3 OH284674 4.822 9.720 5.755 -0.0011 -0.5537 -0.0718 4592TIP3 H184675 4.741 9.767 5.739 0.6264 0.0107 -1.8048 4592TIP3 H284676 4.852 9.752 5.841 0.9327 3.1140 -1.5827 4593TIP3 OH284677 6.306 9.313 1.682 0.0076 -0.0756 0.0246 4593TIP3 H184678 6.346 9.319 1.595 -0.6096 2.6912 -0.1663 4593TIP3 H284679 6.261 9.228 1.683 1.4560 -0.9197 -1.6731 4594TIP3 OH284680 8.304 0.255 1.393 0.4748 -0.5599 0.6852 4594TIP3 H184681 8.261 0.179 1.355 -0.9533 -0.4308 1.9248 4594TIP3 H284682 8.370 0.219 1.452 1.6679 -0.7682 -0.7235 4595TIP3 OH284683 11.517 7.461 10.785 0.0919 -0.6827 -0.1009 4595TIP3 H184684 11.509 7.454 10.880 -0.7101 -0.8809 -0.1809 4595TIP3 H284685 11.590 7.403 10.764 1.5433 0.8042 0.5831 4596TIP3 OH284686 0.086 10.213 5.542 0.0363 -0.3243 -0.5292 4596TIP3 H184687 0.085 10.246 5.632 0.1236 -0.6102 -0.4223 4596TIP3 H284688 0.141 10.275 5.494 -0.2299 -0.0213 -0.4451 4597TIP3 OH284689 8.223 5.052 13.149 0.7877 -0.4021 -0.2061 4597TIP3 H184690 8.159 5.085 13.086 0.8510 -0.9931 -0.5843 4597TIP3 H284691 8.264 4.977 13.105 1.0364 -0.6416 0.4268 4598TIP3 OH284692 2.985 1.755 3.403 0.1420 -0.1885 0.4068 4598TIP3 H184693 3.068 1.756 3.450 0.3304 0.9130 0.0661 4598TIP3 H284694 2.936 1.829 3.438 0.1743 0.4854 -0.8936 4599TIP3 OH284695 0.004 5.089 11.968 0.3484 0.0625 -0.2482 4599TIP3 H184696 12.112 5.073 12.062 -1.1541 -0.5888 -0.5757 4599TIP3 H284697 12.083 5.172 11.950 2.5016 1.3652 0.0296 4600TIP3 OH284698 11.175 1.510 11.310 -0.2929 0.7619 -0.6248 4600TIP3 H184699 11.237 1.461 11.364 0.1095 1.1894 -0.6809 4600TIP3 H284700 11.186 1.601 11.338 -1.8487 0.6927 0.2810 4601TIP3 OH284701 9.750 6.737 14.505 -0.4086 0.2130 -0.0477 4601TIP3 H184702 9.769 6.645 14.489 0.8497 0.0160 2.1924 4601TIP3 H284703 9.837 6.778 14.510 -0.9272 1.3424 -0.0151 4602TIP3 OH284704 5.192 4.555 13.254 0.4436 -0.9487 -0.2138 4602TIP3 H184705 5.172 4.616 13.325 -0.2130 1.7858 -2.5582 4602TIP3 H284706 5.194 4.469 13.296 -0.5926 0.4240 2.9518 4603TIP3 OH284707 8.588 4.465 10.008 -0.4207 0.5653 -0.0007 4603TIP3 H184708 8.588 4.387 9.952 1.6628 0.7502 -0.3157 4603TIP3 H284709 8.540 4.437 10.086 -1.5904 -0.3333 -0.9912 4604TIP3 OH284710 3.643 3.657 3.231 -0.3979 -0.1659 0.2702 4604TIP3 H184711 3.717 3.718 3.231 -0.1113 -0.4743 -1.6549 4604TIP3 H284712 3.583 3.693 3.166 -2.1669 0.2719 2.0400 4605TIP3 OH284713 5.729 4.558 2.228 0.3798 0.2350 -0.2438 4605TIP3 H184714 5.780 4.639 2.229 -0.8125 1.0069 0.6494 4605TIP3 H284715 5.775 4.499 2.288 0.1947 0.9518 0.6218 4606TIP3 OH284716 7.849 1.177 0.278 0.1334 -0.0472 -0.4230 4606TIP3 H184717 7.861 1.126 0.198 1.0969 2.0248 -1.6744 4606TIP3 H284718 7.757 1.203 0.276 -0.1187 -0.8947 -0.2684 4607TIP3 OH284719 8.094 0.680 2.449 0.0642 0.3961 -0.2422 4607TIP3 H184720 8.080 0.764 2.493 1.8125 -0.5793 2.4880 4607TIP3 H284721 8.011 0.634 2.457 -0.9117 1.7775 -1.7633 4608TIP3 OH284722 8.411 11.279 13.822 -0.0282 -0.0410 -0.2166 4608TIP3 H184723 8.504 11.257 13.829 0.1083 0.2024 -1.0789 4608TIP3 H284724 8.365 11.199 13.845 0.4480 -1.5999 -4.0122 4609TIP3 OH284725 8.330 10.917 11.189 -0.4986 -0.0129 -0.0142 4609TIP3 H184726 8.368 10.874 11.267 1.1567 -0.2999 -0.9304 4609TIP3 H284727 8.405 10.953 11.143 -1.4279 -0.0655 -1.6334 4610TIP3 OH284728 4.804 3.854 4.342 0.4610 -0.1658 0.1952 4610TIP3 H184729 4.808 3.880 4.434 -0.2382 -1.1748 0.5265 4610TIP3 H284730 4.766 3.930 4.297 0.7122 0.2922 0.7471 4611TIP3 OH284731 2.448 2.831 6.138 -0.0010 0.6068 0.0393 4611TIP3 H184732 2.380 2.835 6.070 0.3299 -1.2294 -0.4611 4611TIP3 H284733 2.405 2.866 6.217 -1.7746 -1.0792 -0.0956 4612TIP3 OH284734 5.909 1.591 0.465 0.3438 0.1909 -0.5719 4612TIP3 H184735 5.933 1.616 0.376 0.9138 -1.5823 -0.9476 4612TIP3 H284736 5.965 1.645 0.521 0.6114 0.6896 -1.3064 4613TIP3 OH284737 8.964 5.122 3.454 0.6065 -0.3307 -0.1506 4613TIP3 H184738 9.029 5.178 3.410 0.0240 0.7832 0.3717 4613TIP3 H284739 8.985 5.033 3.424 2.9035 -0.1247 0.6432 4614TIP3 OH284740 7.102 10.510 11.409 -0.3274 0.0660 -0.1749 4614TIP3 H184741 7.158 10.481 11.336 0.5121 0.1579 0.4141 4614TIP3 H284742 7.156 10.495 11.487 -0.2662 2.1899 0.2503 4615TIP3 OH284743 9.785 0.860 12.469 0.2143 0.1158 0.6946 4615TIP3 H184744 9.790 0.914 12.390 -2.0256 -1.8839 -0.9414 4615TIP3 H284745 9.836 0.782 12.448 -1.9931 -1.3178 0.3680 4616TIP3 OH284746 9.599 9.012 11.844 0.0457 0.0186 0.2969 4616TIP3 H184747 9.539 8.938 11.855 1.3552 -1.1963 -0.4302 4616TIP3 H284748 9.675 8.990 11.898 -0.2579 1.6963 1.4810 4617TIP3 OH284749 4.724 8.564 12.631 -0.1741 -0.5112 0.1501 4617TIP3 H184750 4.772 8.532 12.707 -0.3162 -0.4073 0.2837 4617TIP3 H284751 4.750 8.506 12.559 0.5925 -0.1078 0.0904 4618TIP3 OH284752 1.978 10.443 1.643 0.1119 -0.2165 -0.1220 4618TIP3 H184753 2.012 10.459 1.731 0.3701 0.4364 -0.3374 4618TIP3 H284754 2.048 10.398 1.598 -1.0905 -3.3908 0.8925 4619TIP3 OH284755 5.370 1.331 14.922 -1.1836 -0.5827 0.2886 4619TIP3 H184756 5.333 1.381 14.849 2.2646 -1.1707 -2.0824 4619TIP3 H284757 5.444 1.383 14.953 1.9173 -3.4106 -1.6098 4620TIP3 OH284758 0.272 6.707 14.986 -0.3379 0.2899 -0.0259 4620TIP3 H184759 0.266 6.799 14.960 0.2639 -0.2135 -2.2123 4620TIP3 H284760 0.183 6.674 14.979 -0.1461 0.0549 -2.2200 4621TIP3 OH284761 10.389 8.124 1.441 0.0492 -0.1946 0.2040 4621TIP3 H184762 10.480 8.098 1.425 0.9992 1.5190 2.3653 4621TIP3 H284763 10.377 8.113 1.535 -1.7793 0.2939 0.0597 4622TIP3 OH284764 7.599 7.846 13.673 0.1099 -0.0596 0.2877 4622TIP3 H184765 7.509 7.842 13.639 0.0746 0.8444 0.2669 4622TIP3 H284766 7.613 7.760 13.712 -0.5286 -0.4447 -0.3103 4623TIP3 OH284767 6.145 1.170 10.357 0.3360 -0.2385 -0.1136 4623TIP3 H184768 6.083 1.210 10.417 -0.3783 0.0105 -0.9900 4623TIP3 H284769 6.174 1.090 10.401 -0.0410 0.0233 0.6179 4624TIP3 OH284770 5.276 0.562 10.903 0.0506 0.4542 0.4827 4624TIP3 H184771 5.299 0.484 10.953 0.6073 0.5055 0.3133 4624TIP3 H284772 5.200 0.536 10.850 1.1851 -0.4701 -0.7694 4625TIP3 OH284773 5.822 4.793 12.585 0.2294 0.6032 -0.4044 4625TIP3 H184774 5.783 4.865 12.636 -1.2405 0.3802 -1.1508 4625TIP3 H284775 5.747 4.738 12.561 1.2390 -0.7726 -0.4993 4626TIP3 OH284776 3.957 11.471 9.587 -0.2466 -0.0076 -0.1105 4626TIP3 H184777 3.970 11.377 9.576 0.0605 0.1317 -1.0449 4626TIP3 H284778 3.890 11.494 9.524 -0.1897 0.4322 -0.0153 4627TIP3 OH284779 6.400 1.775 10.151 -0.0675 -0.4939 0.5461 4627TIP3 H184780 6.359 1.861 10.158 -2.2411 -1.4454 -0.0158 4627TIP3 H284781 6.411 1.760 10.057 2.2978 0.0096 0.6709 4628TIP3 OH284782 8.255 10.005 1.839 0.0500 -0.8345 -0.1376 4628TIP3 H184783 8.200 10.053 1.776 -1.1358 0.9378 2.1069 4628TIP3 H284784 8.330 10.063 1.854 1.0376 -1.8682 -0.8482 4629TIP3 OH284785 0.833 7.237 13.742 0.1997 0.1767 -0.5774 4629TIP3 H184786 0.848 7.147 13.713 1.4931 0.3893 -0.6195 4629TIP3 H284787 0.911 7.259 13.793 0.0993 1.4352 -0.9447 4630TIP3 OH284788 3.376 2.701 1.578 0.5933 -0.1451 -0.0661 4630TIP3 H184789 3.421 2.784 1.559 3.0445 -1.6254 -1.3078 4630TIP3 H284790 3.305 2.725 1.638 0.0186 3.1102 -1.7691 4631TIP3 OH284791 7.043 2.962 14.108 -0.3948 -0.3733 0.0714 4631TIP3 H184792 6.959 2.982 14.067 1.7639 0.8896 -4.4373 4631TIP3 H284793 7.070 2.878 14.070 1.0088 0.0002 0.1563 4632TIP3 OH284794 4.558 8.034 13.498 -0.0499 -0.3916 -0.3800 4632TIP3 H184795 4.623 8.085 13.449 0.7627 -0.8801 0.1718 4632TIP3 H284796 4.556 7.949 13.454 -1.0830 -0.0509 -1.0261 4633TIP3 OH284797 7.537 8.397 9.727 -0.0529 -0.3398 -0.3393 4633TIP3 H184798 7.470 8.342 9.687 -1.4475 1.2347 -0.2565 4633TIP3 H284799 7.566 8.455 9.655 -0.7337 0.7758 0.2544 4634TIP3 OH284800 3.700 2.375 0.133 -0.1354 0.1845 -0.4665 4634TIP3 H184801 3.773 2.378 0.195 -1.1686 0.9029 0.7668 4634TIP3 H284802 3.736 2.412 0.052 1.0720 -0.2134 -0.1273 4635TIP3 OH284803 11.583 5.874 10.640 0.1060 -0.2386 0.3116 4635TIP3 H184804 11.506 5.894 10.587 1.5182 -1.6061 -2.4713 4635TIP3 H284805 11.624 5.959 10.656 0.3702 0.1821 -2.1367 4636TIP3 OH284806 6.689 2.105 15.445 0.1991 -0.2814 -0.4493 4636TIP3 H184807 6.603 2.128 0.019 1.0913 0.6367 1.3152 4636TIP3 H284808 6.679 2.016 15.412 -1.7320 0.2621 -1.4886 4637TIP3 OH284809 7.657 10.220 3.969 -0.4022 -0.1255 -0.4130 4637TIP3 H184810 7.623 10.262 3.890 -1.2677 -3.1329 -1.8194 4637TIP3 H284811 7.580 10.181 4.011 0.4465 -1.4765 -0.0208 4638TIP3 OH284812 9.266 3.250 12.489 0.4642 -0.1844 0.0202 4638TIP3 H184813 9.305 3.337 12.487 -0.9656 0.5019 0.3195 4638TIP3 H284814 9.326 3.195 12.439 -0.0818 1.6185 -2.8196 4639TIP3 OH284815 11.374 1.299 3.624 -0.0417 -0.6952 -0.2663 4639TIP3 H184816 11.308 1.326 3.560 0.6659 1.3321 -0.2072 4639TIP3 H284817 11.404 1.381 3.663 2.2967 -1.5675 -0.0846 4640TIP3 OH284818 8.985 2.909 13.383 -0.2910 -0.5468 0.1086 4640TIP3 H184819 8.945 2.899 13.297 1.4723 1.7560 -1.0913 4640TIP3 H284820 8.949 2.990 13.417 1.2750 0.1815 0.1438 4641TIP3 OH284821 10.566 2.852 2.179 0.0799 0.1152 0.2075 4641TIP3 H184822 10.514 2.932 2.170 -1.0544 -0.7981 -2.3151 4641TIP3 H284823 10.656 2.880 2.160 -0.4829 0.6199 -1.9463 4642TIP3 OH284824 1.104 7.914 4.836 0.0733 -0.5914 0.1929 4642TIP3 H184825 1.096 7.831 4.789 0.1092 -0.7456 0.4543 4642TIP3 H284826 1.193 7.944 4.816 0.3055 -0.9625 0.6510 4643TIP3 OH284827 8.531 2.824 0.483 0.5304 -0.1153 0.3158 4643TIP3 H184828 8.480 2.773 0.546 0.7118 -1.8779 -0.8835 4643TIP3 H284829 8.543 2.765 0.409 -1.9396 2.6884 -2.6207 4644TIP3 OH284830 1.045 0.023 4.764 -0.6156 0.2917 0.3314 4644TIP3 H184831 1.077 0.012 4.674 0.2432 0.6113 0.5859 4644TIP3 H284832 1.050 12.060 4.802 -1.6085 0.0217 -0.1171 4645TIP3 OH284833 0.951 11.010 11.622 -0.1518 -1.0429 -1.3012 4645TIP3 H184834 1.007 11.059 11.562 -1.8648 -1.2943 -3.2174 4645TIP3 H284835 0.872 10.992 11.571 -1.8613 -0.9707 1.1726 4646TIP3 OH284836 4.153 6.861 11.464 -0.1737 0.1148 0.2922 4646TIP3 H184837 4.246 6.839 11.467 -0.4709 -1.0322 2.5099 4646TIP3 H284838 4.108 6.778 11.475 -1.4808 0.7128 -0.3736 4647TIP3 OH284839 7.898 3.523 9.808 0.3764 0.4514 -0.6078 4647TIP3 H184840 7.954 3.446 9.818 3.0994 2.5306 2.4096 4647TIP3 H284841 7.941 3.574 9.739 1.8514 1.5706 1.0176 4648TIP3 OH284842 9.822 11.642 9.408 -0.4008 -0.1051 -0.3761 4648TIP3 H184843 9.914 11.657 9.429 -0.7044 -1.3442 2.2064 4648TIP3 H284844 9.815 11.547 9.398 -1.2601 0.0458 -1.4535 4649TIP3 OH284845 11.306 2.247 11.827 -0.1871 -0.0208 0.1166 4649TIP3 H184846 11.275 2.162 11.798 0.9400 -0.2930 -0.3255 4649TIP3 H284847 11.250 2.269 11.902 0.0331 -1.5081 0.7426 4650TIP3 OH284848 10.072 10.665 13.365 -0.7410 0.7638 -0.1149 4650TIP3 H184849 10.147 10.669 13.425 -1.0552 1.7149 0.2332 4650TIP3 H284850 10.020 10.742 13.387 -0.9442 1.0393 -1.5127 4651TIP3 OH284851 10.156 3.290 11.143 0.1300 -0.0667 0.8546 4651TIP3 H184852 10.111 3.211 11.172 -0.8868 0.1207 -0.1525 4651TIP3 H284853 10.090 3.338 11.092 0.5234 1.7274 1.9507 4652TIP3 OH284854 7.585 3.504 10.328 -0.1214 1.0850 -0.0721 4652TIP3 H184855 7.609 3.426 10.378 -0.1002 -0.2930 -2.1419 4652TIP3 H284856 7.652 3.568 10.351 1.5191 -0.4270 -0.4076 4653TIP3 OH284857 6.768 9.635 14.966 -0.4259 -0.0237 0.1595 4653TIP3 H184858 6.837 9.614 14.903 0.0312 0.2064 0.5804 4653TIP3 H284859 6.802 9.709 15.016 -1.3184 0.6335 -0.1739 4654TIP3 OH284860 2.130 5.256 12.106 0.0450 0.0411 0.4540 4654TIP3 H184861 2.162 5.250 12.196 -0.6406 -1.4051 0.6341 4654TIP3 H284862 2.152 5.171 12.067 -2.4069 -0.5814 0.2347 4655TIP3 OH284863 2.774 5.067 4.207 0.6619 0.1865 -0.2230 4655TIP3 H184864 2.731 5.059 4.122 0.3339 1.8960 -0.2623 4655TIP3 H284865 2.867 5.079 4.187 0.6949 -0.2029 -0.3006 4656TIP3 OH284866 2.710 6.104 14.943 0.1470 -0.7399 0.2916 4656TIP3 H184867 2.796 6.146 14.952 0.5409 -1.5015 0.1982 4656TIP3 H284868 2.730 6.015 14.915 -0.7431 -0.5796 -0.8985 4657TIP3 OH284869 4.672 7.980 10.696 -0.0256 -0.0212 0.5529 4657TIP3 H184870 4.694 7.959 10.787 0.4287 -0.4117 0.3573 4657TIP3 H284871 4.710 7.908 10.646 0.4537 0.6297 -0.0221 4658TIP3 OH284872 11.730 2.477 10.368 -0.2492 0.2876 -0.4979 4658TIP3 H184873 11.714 2.388 10.398 0.5974 0.5476 0.7874 4658TIP3 H284874 11.647 2.504 10.328 -0.9095 -0.6406 0.2065 4659TIP3 OH284875 11.002 5.668 2.352 0.1513 -0.0946 0.7202 4659TIP3 H184876 10.990 5.585 2.398 0.6945 -0.8548 -0.5024 4659TIP3 H284877 11.042 5.645 2.269 1.5045 1.5167 0.8739 4660TIP3 OH284878 0.732 0.767 0.220 0.0129 0.6504 -0.2434 4660TIP3 H184879 0.725 0.723 0.305 3.5948 -0.8061 -0.5251 4660TIP3 H284880 0.678 0.715 0.161 0.6177 -0.7092 0.3649 4661TIP3 OH284881 4.307 5.385 15.141 -0.3527 -0.1975 -1.0919 4661TIP3 H184882 4.398 5.413 15.139 -0.6701 0.8880 -0.8078 4661TIP3 H284883 4.267 5.427 15.064 -0.8773 0.3247 -0.5517 4662TIP3 OH284884 3.497 5.237 11.725 0.5044 0.3944 0.3103 4662TIP3 H184885 3.579 5.192 11.704 0.5684 0.4545 0.4296 4662TIP3 H284886 3.435 5.206 11.659 0.4537 -0.1383 0.6051 4663TIP3 OH284887 12.075 8.188 14.568 -1.0628 -0.1419 0.1917 4663TIP3 H184888 0.030 8.206 14.618 -0.3843 0.3904 -1.0153 4663TIP3 H284889 12.098 8.112 14.513 -2.1648 -1.4507 1.4500 4664TIP3 OH284890 1.763 4.481 15.409 0.4255 0.5063 -0.0479 4664TIP3 H184891 1.798 4.553 15.357 1.1784 -0.1894 -0.5250 4664TIP3 H284892 1.806 4.403 15.374 0.6342 -0.0322 1.3416 4665TIP3 OH284893 10.953 0.756 0.284 0.3853 -0.0238 -0.4065 4665TIP3 H184894 10.901 0.702 0.224 0.8831 -1.4233 0.3692 4665TIP3 H284895 10.888 0.795 0.343 -0.0467 0.8516 -1.4459 4666TIP3 OH284896 6.187 6.309 10.551 -0.1088 -0.1729 0.3467 4666TIP3 H184897 6.191 6.369 10.476 0.3704 -0.9159 -0.2382 4666TIP3 H284898 6.109 6.256 10.536 0.2676 -0.6699 0.0865 4667TIP3 OH284899 7.116 2.946 10.409 -0.0999 0.2136 0.1354 4667TIP3 H184900 7.184 3.011 10.393 0.0429 -0.4935 -2.5896 4667TIP3 H284901 7.047 2.994 10.454 0.4371 1.9812 -0.8479 4668TIP3 OH284902 11.357 0.656 2.779 -1.0863 0.5652 -0.2941 4668TIP3 H184903 11.300 0.732 2.788 -1.1514 0.6618 -1.4418 4668TIP3 H284904 11.432 0.677 2.835 -1.4474 1.1318 -0.0049 4669TIP3 OH284905 1.205 5.545 0.548 -0.5423 1.1791 0.0669 4669TIP3 H184906 1.239 5.600 0.478 0.2010 1.3016 0.5091 4669TIP3 H284907 1.270 5.476 0.558 -1.2730 0.4269 -0.2188 4670TIP3 OH284908 11.437 11.239 13.353 -0.2381 0.7586 0.5808 4670TIP3 H184909 11.386 11.159 13.341 0.3475 0.3195 0.9710 4670TIP3 H284910 11.514 11.228 13.297 0.1128 0.8035 1.0467 4671TIP3 OH284911 10.523 9.421 3.663 -0.1518 -0.1128 -0.1321 4671TIP3 H184912 10.591 9.374 3.616 0.6261 1.4238 -0.6248 4671TIP3 H284913 10.480 9.475 3.597 -1.4389 -0.5592 0.2945 4672TIP3 OH284914 11.965 6.366 11.750 -0.5538 0.0106 0.0077 4672TIP3 H184915 12.030 6.299 11.728 -0.7926 -0.0807 -0.4324 4672TIP3 H284916 11.978 6.383 11.843 -0.9935 -1.2048 0.3153 4673TIP3 OH284917 6.763 2.701 14.388 0.2103 -0.1318 -0.2853 4673TIP3 H184918 6.715 2.735 14.313 -1.7301 -1.2246 0.3788 4673TIP3 H284919 6.836 2.761 14.400 -2.0365 2.8053 -0.2140 4674TIP3 OH284920 10.193 9.260 10.501 -0.2894 0.3888 -0.5472 4674TIP3 H184921 10.267 9.243 10.442 0.4521 1.2408 0.1082 4674TIP3 H284922 10.174 9.174 10.539 0.9860 0.3174 -0.0246 4675TIP3 OH284923 3.731 6.309 10.790 -0.0214 0.0659 0.4183 4675TIP3 H184924 3.754 6.341 10.877 0.7857 -0.1070 0.2808 4675TIP3 H284925 3.816 6.298 10.746 -0.3212 -1.4038 0.1678 4676TIP3 OH284926 9.348 8.741 12.766 0.7197 0.1590 0.1585 4676TIP3 H184927 9.331 8.668 12.825 -0.8240 -0.0174 -0.4760 4676TIP3 H284928 9.427 8.716 12.718 1.1299 -0.3549 1.0769 4677TIP3 OH284929 10.902 7.437 12.519 -0.4994 -0.5016 0.2591 4677TIP3 H184930 10.949 7.354 12.518 3.2027 1.2883 -3.0813 4677TIP3 H284931 10.819 7.419 12.475 -0.6669 -2.7101 1.3309 4678TIP3 OH284932 6.101 0.579 2.241 0.0320 -0.4753 0.4489 4678TIP3 H184933 6.035 0.640 2.209 1.2340 0.3073 -0.5974 4678TIP3 H284934 6.112 0.603 2.333 0.2882 0.7261 0.1244 4679TIP3 OH284935 8.627 5.041 3.416 0.1582 -0.6033 0.4024 4679TIP3 H184936 8.581 5.122 3.438 -1.8479 -2.1706 2.5811 4679TIP3 H284937 8.590 5.014 3.332 -0.5774 -0.1877 0.5825 4680TIP3 OH284938 3.785 7.943 12.002 0.2031 -0.4056 0.1580 4680TIP3 H184939 3.801 7.882 12.074 -0.6048 0.8369 1.4510 4680TIP3 H284940 3.846 7.916 11.934 -0.0643 -2.5838 0.7060 4681TIP3 OH284941 1.568 12.034 5.162 0.4211 -0.5030 0.6601 4681TIP3 H184942 1.634 12.042 5.231 0.4907 0.3731 0.5118 4681TIP3 H284943 1.618 12.024 5.081 0.5061 2.2393 0.2674 4682TIP3 OH284944 10.631 3.517 11.904 -0.1463 -0.0181 -0.3335 4682TIP3 H184945 10.709 3.573 11.900 0.3660 -0.6904 0.1487 4682TIP3 H284946 10.569 3.559 11.843 -0.0154 1.4396 0.4760 4683TIP3 OH284947 11.796 4.027 12.466 0.1205 0.3084 0.1836 4683TIP3 H184948 11.845 3.951 12.434 -1.1561 -0.4625 -0.0095 4683TIP3 H284949 11.846 4.103 12.434 0.7405 -0.4440 -0.6984 4684TIP3 OH284950 6.337 5.540 1.895 -0.1819 -0.3891 0.2597 4684TIP3 H184951 6.404 5.578 1.839 -0.0530 -0.2221 0.5237 4684TIP3 H284952 6.285 5.615 1.925 2.1731 0.1315 3.6261 4685TIP3 OH284953 5.320 7.367 11.146 -0.1623 0.1423 -0.0644 4685TIP3 H184954 5.304 7.296 11.208 0.7336 0.4317 0.5297 4685TIP3 H284955 5.340 7.443 11.202 2.9697 -0.1106 -0.6325 4686TIP3 OH284956 1.882 1.688 1.810 0.0421 0.2632 0.6755 4686TIP3 H184957 1.871 1.597 1.836 -1.3587 0.1255 -0.3171 4686TIP3 H284958 1.971 1.711 1.839 0.8037 -1.7004 0.0436 4687TIP3 OH284959 3.153 9.159 10.401 -0.5958 -0.6021 -0.1128 4687TIP3 H184960 3.166 9.123 10.313 1.9492 0.4158 -0.2252 4687TIP3 H284961 3.096 9.235 10.387 0.8824 0.3737 -1.1528 4688TIP3 OH284962 10.557 1.390 14.887 -0.2724 1.0310 -0.4984 4688TIP3 H184963 10.611 1.377 14.965 -0.6997 0.1518 -0.3328 4688TIP3 H284964 10.488 1.324 14.895 -1.3339 2.0621 -0.7391 4689TIP3 OH284965 0.255 1.495 4.674 0.4124 -0.4228 -0.0988 4689TIP3 H184966 0.265 1.551 4.751 -0.8635 -0.5012 0.1464 4689TIP3 H284967 0.195 1.543 4.618 -1.4996 -1.9478 0.5499 4690TIP3 OH284968 0.575 5.408 14.078 0.4982 -0.2955 0.2708 4690TIP3 H184969 0.638 5.336 14.079 1.5704 0.5963 2.2004 4690TIP3 H284970 0.626 5.485 14.053 -0.6165 -0.1116 -1.6674 4691TIP3 OH284971 10.872 8.005 11.294 0.7538 0.2980 0.1203 4691TIP3 H184972 10.866 8.062 11.217 -0.9422 1.1702 0.8484 4691TIP3 H284973 10.937 8.046 11.351 2.8110 -0.9017 -1.2099 4692TIP3 OH284974 9.550 12.029 3.089 -0.0423 0.8528 0.2913 4692TIP3 H184975 9.606 11.954 3.109 1.2988 1.5248 -0.8057 4692TIP3 H284976 9.480 12.024 3.154 -0.2302 -1.5812 0.0001 4693TIP3 OH284977 1.499 4.411 12.423 0.1330 0.6398 0.8021 4693TIP3 H184978 1.505 4.317 12.442 -1.1834 0.3463 -0.0159 4693TIP3 H284979 1.580 4.432 12.377 0.2319 -0.2152 0.5701 4694TIP3 OH284980 11.644 3.983 1.562 0.1011 0.2732 -0.0725 4694TIP3 H184981 11.580 3.991 1.492 0.4030 -0.3664 -0.4301 4694TIP3 H284982 11.604 3.921 1.624 -0.4316 1.2924 0.6365 4695TIP3 OH284983 11.327 5.809 12.255 0.4837 0.1828 -0.2430 4695TIP3 H184984 11.330 5.860 12.336 -1.4234 1.2990 -0.8294 4695TIP3 H284985 11.241 5.828 12.217 1.5214 0.0955 -2.8144 4696TIP3 OH284986 11.812 1.709 14.111 0.0750 -0.1096 -0.5921 4696TIP3 H184987 11.858 1.712 14.027 0.3075 2.1346 -0.4505 4696TIP3 H284988 11.719 1.712 14.088 0.1273 0.0751 -0.7863 4697TIP3 OH284989 11.917 3.919 14.243 0.3738 -0.2728 0.5392 4697TIP3 H184990 11.935 4.003 14.200 1.0423 -0.6580 0.0572 4697TIP3 H284991 11.964 3.926 14.327 1.2587 -0.5342 0.0842 4698TIP3 OH284992 11.538 1.155 5.502 -0.1219 -0.2171 -0.0046 4698TIP3 H184993 11.616 1.117 5.542 0.0626 -0.1006 -0.2485 4698TIP3 H284994 11.521 1.235 5.552 0.8319 0.5888 -0.9179 4699TIP3 OH284995 11.674 10.404 13.751 0.1262 -0.1027 0.6636 4699TIP3 H184996 11.614 10.335 13.722 -0.9217 1.9938 -2.6223 4699TIP3 H284997 11.636 10.435 13.834 1.4634 -4.2137 3.1438 4700TIP3 OH284998 3.753 5.451 4.175 -0.0027 -0.4883 -0.2084 4700TIP3 H184999 3.813 5.397 4.124 -0.2120 -0.3887 -0.5671 4700TIP3 H285000 3.765 5.539 4.141 -0.3382 -0.4639 -0.2713 4701TIP3 OH285001 4.704 7.945 10.233 0.2863 0.1993 -0.1789 4701TIP3 H185002 4.653 7.971 10.156 1.5246 1.3976 -0.6356 4701TIP3 H285003 4.671 7.858 10.255 -1.9978 0.9499 -0.3768 4702TIP3 OH285004 9.858 6.746 13.363 -0.2835 0.0267 0.3165 4702TIP3 H185005 9.812 6.828 13.343 -0.2358 -0.0960 -0.2910 4702TIP3 H285006 9.857 6.742 13.459 -1.6278 -0.0156 0.3268 4703TIP3 OH285007 9.186 11.606 12.442 0.2438 -0.2889 0.1934 4703TIP3 H185008 9.280 11.621 12.447 0.4704 -1.7923 1.1603 4703TIP3 H285009 9.171 11.572 12.354 1.0455 -2.5045 0.8559 4704TIP3 OH285010 9.670 3.868 4.707 -0.0257 0.3246 0.3469 4704TIP3 H185011 9.591 3.820 4.680 0.7248 -0.5372 -0.3753 4704TIP3 H285012 9.673 3.858 4.802 0.7014 -2.0376 0.1269 4705TIP3 OH285013 9.711 5.802 11.849 -0.1485 0.0156 -0.0982 4705TIP3 H185014 9.797 5.762 11.860 -0.4953 -1.5576 -2.3156 4705TIP3 H285015 9.725 5.894 11.871 1.9666 -0.2889 0.1109 4706TIP3 OH285016 10.258 8.000 10.835 0.3899 0.1397 -0.2370 4706TIP3 H185017 10.166 8.024 10.845 0.5751 0.6199 0.3327 4706TIP3 H285018 10.303 8.082 10.816 0.5541 -0.2535 -1.6126 4707TIP3 OH285019 1.704 6.463 12.887 0.4955 0.1304 -0.1998 4707TIP3 H185020 1.780 6.471 12.945 0.5809 1.1110 -0.4278 4707TIP3 H285021 1.670 6.552 12.880 0.1826 -0.0646 -1.2544 4708TIP3 OH285022 5.449 0.702 8.934 -0.5464 -0.2209 -0.7385 4708TIP3 H185023 5.470 0.770 8.871 1.4200 0.6585 0.7671 4708TIP3 H285024 5.364 0.726 8.969 0.1494 1.5559 -0.1789 4709TIP3 OH285025 0.349 8.141 5.518 0.2988 -0.1416 -0.2186 4709TIP3 H185026 0.337 8.159 5.612 0.2521 -0.5351 -0.1452 4709TIP3 H285027 0.434 8.178 5.497 0.5546 -0.5386 0.1093 4710TIP3 OH285028 11.639 10.913 4.250 0.0578 0.2164 -0.5541 4710TIP3 H185029 11.675 10.991 4.208 1.8396 -0.7685 -0.9752 4710TIP3 H285030 11.593 10.868 4.179 -2.0429 1.4180 -0.0409 4711TIP3 OH285031 6.727 2.735 12.740 -0.5209 -0.6007 0.0864 4711TIP3 H185032 6.737 2.659 12.796 2.0207 -1.1019 -0.9047 4711TIP3 H285033 6.790 2.722 12.669 -1.2959 1.5541 -1.1216 4712TIP3 OH285034 0.563 7.361 5.794 -0.3037 0.0537 0.6408 4712TIP3 H185035 0.578 7.312 5.713 -0.3906 -2.1204 1.8626 4712TIP3 H285036 0.510 7.436 5.767 2.2861 1.1986 -1.7935 4713TIP3 OH285037 11.764 7.225 12.983 0.1841 0.1592 -0.6458 4713TIP3 H185038 11.671 7.224 12.961 0.4165 -0.1544 -1.6683 4713TIP3 H285039 11.769 7.275 13.065 -1.1007 -1.3800 0.4503 4714TIP3 OH285040 2.083 2.249 14.324 -0.2223 0.2988 0.1862 4714TIP3 H185041 2.079 2.270 14.417 4.0160 -0.7912 0.8164 4714TIP3 H285042 2.036 2.166 14.317 -3.7064 2.0646 0.5093 4715TIP3 OH285043 10.993 5.784 14.188 0.6022 -0.3833 0.2273 4715TIP3 H185044 10.963 5.693 14.186 0.2934 -0.2732 -0.5751 4715TIP3 H285045 10.967 5.819 14.103 1.1943 0.3044 0.3270 4716TIP3 OH285046 1.534 2.105 13.637 0.5733 -0.4008 -0.2606 4716TIP3 H185047 1.563 2.097 13.728 2.9120 0.4281 -0.8693 4716TIP3 H285048 1.505 2.017 13.613 0.9913 -0.8886 0.9364 4717TIP3 OH285049 8.487 0.165 15.368 0.6094 0.0224 0.4285 4717TIP3 H185050 8.418 0.112 15.407 1.3737 -0.5964 0.9593 4717TIP3 H285051 8.496 0.130 15.279 1.4083 -1.0533 0.9142 4718TIP3 OH285052 0.547 10.450 3.611 0.2611 -0.1758 -0.4353 4718TIP3 H185053 0.580 10.488 3.693 0.5683 -2.0935 0.3656 4718TIP3 H285054 0.530 10.358 3.632 -1.1897 -0.3337 -2.1071 4719TIP3 OH285055 10.064 3.998 1.300 -0.5101 0.2599 0.1875 4719TIP3 H185056 10.160 4.000 1.297 -0.4648 -1.4893 -0.7100 4719TIP3 H285057 10.042 4.037 1.384 0.9825 0.8127 0.3513 4720TIP3 OH285058 11.603 0.417 4.790 0.3355 -0.5270 -0.2998 4720TIP3 H185059 11.538 0.385 4.726 -0.0927 0.8719 -0.6022 4720TIP3 H285060 11.632 0.501 4.754 0.5422 -0.0021 1.0418 4721TIP3 OH285061 11.946 5.822 10.887 -0.4002 -0.3640 0.5504 4721TIP3 H185062 12.004 5.804 10.812 1.0282 -0.5879 1.6586 4721TIP3 H285063 11.924 5.915 10.878 -0.7354 -0.5298 -0.4693 4722TIP3 OH285064 5.398 7.773 0.121 0.9116 0.1789 0.2680 4722TIP3 H185065 5.328 7.761 0.056 0.9612 -0.1013 0.2671 4722TIP3 H285066 5.415 7.868 0.121 0.2470 0.3049 0.5603 4723TIP3 OH285067 7.217 4.155 11.227 0.3785 0.2031 -0.2284 4723TIP3 H185068 7.251 4.170 11.315 -0.5889 -3.8754 1.0832 4723TIP3 H285069 7.122 4.148 11.239 0.3984 -2.8910 -0.9474 4724TIP3 OH285070 8.251 2.078 3.476 -0.1610 -0.0400 -0.8474 4724TIP3 H185071 8.208 1.994 3.492 1.2945 -0.5097 0.9325 4724TIP3 H285072 8.207 2.140 3.533 0.7944 -0.2991 0.1980 4725TIP3 OH285073 7.042 7.348 5.058 0.2716 -0.7827 0.3621 4725TIP3 H185074 7.086 7.349 5.143 -0.8143 -0.5072 0.9354 4725TIP3 H285075 7.047 7.257 5.029 0.8051 -0.8412 0.6182 4726TIP3 OH285076 9.378 11.260 14.897 -0.0783 0.7037 -0.0754 4726TIP3 H185077 9.315 11.306 14.953 0.8968 -0.3591 2.0335 4726TIP3 H285078 9.412 11.190 14.953 0.0644 -1.2598 -2.4436 4727TIP3 OH285079 4.309 0.427 10.474 -0.3414 0.2326 0.2964 4727TIP3 H185080 4.347 0.371 10.541 1.1385 2.4978 1.4536 4727TIP3 H285081 4.222 0.391 10.459 0.8520 -2.9127 0.2450 4728TIP3 OH285082 4.173 9.882 11.811 0.4003 -0.4186 -0.3979 4728TIP3 H185083 4.228 9.804 11.805 -1.4379 -1.7288 -1.0791 4728TIP3 H285084 4.153 9.904 11.720 -1.4131 -0.9217 -0.1675 4729TIP3 OH285085 8.429 2.092 13.943 -0.2913 0.0791 0.1186 4729TIP3 H185086 8.481 2.168 13.917 0.3184 -0.9365 -1.7265 4729TIP3 H285087 8.493 2.023 13.959 -0.9604 -0.6458 -0.2953 4730TIP3 OH285088 5.244 11.652 2.683 0.0529 -0.0721 -0.1846 4730TIP3 H185089 5.280 11.715 2.621 1.8590 -0.5053 0.3631 4730TIP3 H285090 5.209 11.706 2.755 -1.5342 0.4003 -1.2599 4731TIP3 OH285091 1.708 8.107 5.309 -0.3849 0.5333 -0.5427 4731TIP3 H185092 1.633 8.167 5.318 1.9000 3.3150 1.9142 4731TIP3 H285093 1.776 8.160 5.268 0.5804 -1.7193 -2.0643 4732TIP3 OH285094 1.006 7.010 14.662 -0.4518 0.1890 -0.2320 4732TIP3 H185095 1.081 6.976 14.711 -0.4836 -0.3574 -0.5596 4732TIP3 H285096 1.010 7.104 14.676 1.6683 0.4634 -2.1450 4733TIP3 OH285097 10.927 4.324 14.098 -0.0963 -0.4902 -0.4237 4733TIP3 H185098 10.932 4.419 14.083 2.0753 -0.4873 0.0113 4733TIP3 H285099 10.894 4.316 14.188 1.7293 -0.0470 0.3212 4734TIP3 OH285100 5.965 0.595 14.535 0.8501 0.0099 -0.1186 4734TIP3 H185101 5.932 0.553 14.614 0.0351 -0.7318 -0.8368 4734TIP3 H285102 6.059 0.605 14.551 0.5980 0.4935 1.2077 4735TIP3 OH285103 9.476 3.415 2.480 0.0773 -0.1800 -0.2873 4735TIP3 H185104 9.569 3.399 2.463 0.1764 -0.1886 0.2580 4735TIP3 H285105 9.435 3.329 2.473 0.1577 -0.2232 -0.2315 4736TIP3 OH285106 5.669 8.555 11.664 0.4658 -0.4204 0.0467 4736TIP3 H185107 5.702 8.499 11.734 1.6115 0.1701 -0.0085 4736TIP3 H285108 5.651 8.494 11.592 1.2114 -0.7869 0.1635 4737TIP3 OH285109 4.173 1.368 2.001 -0.3976 -0.1977 -0.0445 4737TIP3 H185110 4.144 1.441 2.055 -2.1684 -0.9970 0.1713 4737TIP3 H285111 4.136 1.386 1.914 -1.6457 -1.2413 0.2348 4738TIP3 OH285112 5.208 10.496 3.312 0.8525 -0.2872 -0.0613 4738TIP3 H185113 5.274 10.500 3.243 -0.9631 0.5307 -1.8498 4738TIP3 H285114 5.141 10.437 3.278 -0.2409 0.3814 0.8422 4739TIP3 OH285115 9.563 2.957 13.289 0.4968 0.2961 -0.2900 4739TIP3 H185116 9.489 2.912 13.332 0.4909 -0.7274 -1.3358 4739TIP3 H285117 9.637 2.941 13.347 0.2544 -0.1202 -0.0883 4740TIP3 OH285118 6.929 5.612 0.666 0.0156 -0.0538 -0.2518 4740TIP3 H185119 7.009 5.641 0.710 -0.3044 0.4302 0.0277 4740TIP3 H285120 6.904 5.687 0.611 0.0317 -0.3934 -0.7207 4741TIP3 OH285121 8.708 3.665 13.478 -0.0198 -0.2952 -0.5737 4741TIP3 H185122 8.655 3.671 13.399 0.8159 1.6764 -1.0602 4741TIP3 H285123 8.769 3.738 13.471 1.2173 -1.1025 1.0843 4742TIP3 OH285124 6.385 1.481 14.175 0.1918 0.0577 0.2219 4742TIP3 H185125 6.445 1.528 14.116 1.4701 -1.8049 -0.0651 4742TIP3 H285126 6.307 1.465 14.121 -0.0948 1.4290 0.1956 4743TIP3 OH285127 11.984 4.131 1.404 -0.2532 0.4825 0.2634 4743TIP3 H185128 11.918 4.140 1.336 2.2240 1.9596 -2.1818 4743TIP3 H285129 12.040 4.059 1.374 0.0359 0.1474 1.5523 4744TIP3 OH285130 2.774 8.290 11.295 -0.6341 0.1823 -0.0123 4744TIP3 H185131 2.756 8.349 11.222 0.0576 0.0659 -0.2811 4744TIP3 H285132 2.851 8.327 11.337 0.4200 -1.0618 -0.7763 4745TIP3 OH285133 2.319 10.234 12.546 0.0780 -0.0554 -0.2874 4745TIP3 H185134 2.258 10.271 12.483 -1.2314 1.4887 1.7566 4745TIP3 H285135 2.268 10.167 12.592 0.2353 0.4874 0.7074 4746TIP3 OH285136 3.094 3.511 10.557 0.4721 -0.4934 0.3257 4746TIP3 H185137 3.090 3.560 10.475 0.5111 -0.3454 0.4111 4746TIP3 H285138 3.137 3.429 10.534 -0.8062 -1.0774 -0.1042 4747TIP3 OH285139 4.978 0.644 14.877 0.6279 -0.3278 -0.0029 4747TIP3 H185140 5.054 0.694 14.908 0.4642 -0.8448 1.2905 4747TIP3 H285141 4.973 0.569 14.936 -0.9013 -0.3031 -0.0654 4748TIP3 OH285142 8.994 4.190 12.815 -0.8868 0.0595 0.3327 4748TIP3 H185143 9.037 4.169 12.732 -1.2524 -0.4893 0.2789 4748TIP3 H285144 8.907 4.221 12.790 -0.9191 0.1055 0.4998 4749TIP3 OH285145 0.110 9.365 4.673 -0.3743 0.3555 -0.3367 4749TIP3 H185146 0.154 9.307 4.735 -0.6728 1.0326 0.5379 4749TIP3 H285147 0.072 9.434 4.728 -2.9523 -0.4269 -0.9827 4750TIP3 OH285148 0.150 3.158 3.736 -0.8375 0.0066 -0.1475 4750TIP3 H185149 0.138 3.182 3.644 -0.4877 0.7136 -0.0180 4750TIP3 H285150 0.243 3.136 3.742 -0.8540 -0.0093 0.0375 4751TIP3 OH285151 0.789 6.493 6.273 0.7193 0.2950 -0.8460 4751TIP3 H185152 0.867 6.546 6.262 -0.4769 2.2767 -0.3260 4751TIP3 H285153 0.762 6.508 6.364 -2.2662 2.6901 -1.9635 4752TIP3 OH285154 11.515 5.080 5.369 0.2054 -0.0481 -0.1872 4752TIP3 H185155 11.551 5.091 5.281 -2.5027 -1.3067 -1.5531 4752TIP3 H285156 11.525 4.987 5.387 0.0516 0.0730 0.5463 4753TIP3 OH285157 2.190 5.271 12.372 -0.3239 0.2765 0.0409 4753TIP3 H185158 2.281 5.272 12.399 0.2068 -2.2766 -1.3397 4753TIP3 H285159 2.140 5.273 12.454 0.9455 1.3407 0.8146 4754TIP3 OH285160 5.177 2.229 10.222 -0.5131 -0.3910 -0.2218 4754TIP3 H185161 5.172 2.238 10.317 2.6199 -0.3079 0.0273 4754TIP3 H285162 5.162 2.136 10.205 1.0389 -0.8129 0.5982 4755TIP3 OH285163 5.984 1.113 14.841 0.2943 0.0717 0.4973 4755TIP3 H185164 5.989 1.094 14.747 0.0311 0.0938 0.4795 4755TIP3 H285165 5.891 1.122 14.859 0.3783 0.7157 0.6318 4756TIP3 OH285166 6.236 8.576 13.493 -0.2712 0.1591 -0.2021 4756TIP3 H185167 6.270 8.612 13.576 0.7395 -0.5800 -0.2709 4756TIP3 H285168 6.182 8.501 13.520 0.0844 -0.1012 -0.1974 4757TIP3 OH285169 4.465 3.264 1.175 -0.4919 0.4461 0.8323 4757TIP3 H185170 4.393 3.246 1.235 -0.7827 -0.4381 0.2378 4757TIP3 H285171 4.490 3.354 1.194 -3.2365 1.5773 -0.4521 4758TIP3 OH285172 3.467 10.413 15.413 -0.0646 0.4576 0.4955 4758TIP3 H185173 3.431 10.471 0.019 1.1550 2.3923 -0.4212 4758TIP3 H285174 3.559 10.403 15.437 0.4832 1.4694 -1.0151 4759TIP3 OH285175 8.589 7.980 5.312 0.1275 0.5896 -0.4540 4759TIP3 H185176 8.531 8.056 5.318 0.9707 1.1677 0.8895 4759TIP3 H285177 8.634 7.977 5.397 -0.6477 -2.0578 -0.0289 4760TIP3 OH285178 3.721 1.955 3.679 0.5017 0.0202 -0.1530 4760TIP3 H185179 3.791 2.014 3.708 -0.2057 0.7944 0.0066 4760TIP3 H285180 3.734 1.947 3.585 2.0923 -1.5620 0.1354 4761TIP3 OH285181 2.245 0.326 4.445 -0.3967 -0.0524 0.0001 4761TIP3 H185182 2.302 0.393 4.407 -0.1168 0.1282 0.7180 4761TIP3 H285183 2.272 0.321 4.537 -0.5224 -1.0344 -0.0064 4762TIP3 OH285184 0.765 12.077 5.363 0.0068 0.7145 -0.2293 4762TIP3 H185185 0.715 12.013 5.313 0.0768 1.1782 -0.9112 4762TIP3 H285186 0.826 12.024 5.415 0.0924 0.2272 -0.8088 4763TIP3 OH285187 2.670 2.200 14.058 -0.1679 -0.1823 0.3274 4763TIP3 H185188 2.679 2.198 14.154 -1.3334 -0.0918 0.4592 4763TIP3 H285189 2.577 2.216 14.044 -0.2050 -1.2678 -0.8365 4764TIP3 OH285190 1.367 3.115 15.413 0.0143 -0.1043 -0.4424 4764TIP3 H185191 1.434 3.093 0.018 -0.8769 2.0649 1.2981 4764TIP3 H285192 1.406 3.184 15.361 -0.4120 0.3247 -0.1987 4765TIP3 OH285193 2.069 1.598 15.443 -0.1094 -0.2133 -0.2110 4765TIP3 H185194 2.150 1.606 15.392 0.1813 1.0868 0.4026 4765TIP3 H285195 2.005 1.649 15.392 -0.2698 -0.3748 -0.1688 4766TIP3 OH285196 9.085 6.374 10.823 0.3238 0.3515 -0.4390 4766TIP3 H185197 9.172 6.364 10.861 0.2603 -0.1910 -0.4223 4766TIP3 H285198 9.093 6.446 10.761 0.7722 0.3286 -0.4070 4767TIP3 OH285199 11.958 2.328 5.118 0.2480 -0.2199 0.2963 4767TIP3 H185200 11.944 2.404 5.061 1.5672 -0.1814 -0.0156 4767TIP3 H285201 11.946 2.362 5.206 0.1927 0.1954 0.1331 4768TIP3 OH285202 6.425 10.823 4.659 0.4396 0.0932 -0.0142 4768TIP3 H185203 6.501 10.881 4.668 1.9008 -1.8853 1.3528 4768TIP3 H285204 6.369 10.866 4.594 1.8250 2.5511 0.3003 4769TIP3 OH285205 8.820 10.582 10.024 0.5133 0.1685 0.0504 4769TIP3 H185206 8.792 10.517 9.959 1.4984 0.0264 -0.2425 4769TIP3 H285207 8.746 10.589 10.084 0.2775 -1.0158 -0.0724 4770TIP3 OH285208 10.803 3.324 1.700 -0.1991 -0.3668 0.3817 4770TIP3 H185209 10.720 3.360 1.669 -0.4897 0.0921 1.6411 4770TIP3 H285210 10.852 3.400 1.731 0.7970 -0.6034 -0.5607 4771TIP3 OH285211 1.687 9.065 13.029 -0.6078 -0.3832 0.4383 4771TIP3 H185212 1.735 9.041 12.949 2.8099 0.8808 1.9257 4771TIP3 H285213 1.655 9.153 13.012 -0.4417 -0.3637 0.2165 4772TIP3 OH285214 0.736 11.839 1.043 0.0386 0.7052 -0.6944 4772TIP3 H185215 0.722 11.848 1.138 -1.0585 0.7394 -0.8453 4772TIP3 H285216 0.729 11.928 1.009 2.3910 0.9965 -0.6058 4773TIP3 OH285217 9.874 6.681 1.790 0.1869 -0.3441 0.1271 4773TIP3 H185218 9.934 6.676 1.863 2.8796 0.7255 -1.8439 4773TIP3 H285219 9.922 6.645 1.716 -1.9445 -0.2774 -1.3913 4774TIP3 OH285220 6.647 3.887 5.541 -0.2937 -0.1804 0.0393 4774TIP3 H185221 6.702 3.810 5.528 -0.7812 -0.3641 -0.9997 4774TIP3 H285222 6.559 3.858 5.521 -0.3287 0.9531 -1.6415 4775TIP3 OH285223 7.099 3.281 13.608 0.0431 0.3853 -1.0904 4775TIP3 H185224 7.031 3.343 13.584 -0.2217 0.3353 -0.5030 4775TIP3 H285225 7.058 3.227 13.677 1.0524 1.1197 0.1309 4776TIP3 OH285226 9.845 9.363 10.234 0.3440 -0.2217 0.2741 4776TIP3 H185227 9.757 9.357 10.271 -0.1466 -0.0761 -0.8210 4776TIP3 H285228 9.900 9.394 10.306 -0.6401 0.3897 0.7820 4777TIP3 OH285229 10.893 11.724 1.106 -0.1082 0.7014 -0.1344 4777TIP3 H185230 10.880 11.774 1.187 -0.7876 0.4345 -0.0706 4777TIP3 H285231 10.901 11.790 1.037 -0.0564 0.9163 0.0775 4778TIP3 OH285232 6.560 0.957 11.919 0.0005 -0.4777 0.5878 4778TIP3 H185233 6.495 1.026 11.934 1.5191 1.3428 -0.6152 4778TIP3 H285234 6.570 0.955 11.824 0.3652 -2.0598 0.6351 4779TIP3 OH285235 1.595 3.107 2.033 -0.6292 0.2970 0.0200 4779TIP3 H185236 1.580 3.026 2.081 -1.4316 -0.6341 -1.7274 4779TIP3 H285237 1.544 3.173 2.081 -2.3830 -0.8415 -0.2111 4780TIP3 OH285238 4.082 2.001 11.663 -0.4041 0.0094 -0.1007 4780TIP3 H185239 4.083 1.906 11.670 -2.8366 -0.0427 0.6916 4780TIP3 H285240 4.133 2.020 11.584 1.6967 -1.7639 0.7388 4781TIP3 OH285241 5.708 9.585 3.330 -0.1808 0.4880 0.1028 4781TIP3 H185242 5.788 9.636 3.344 0.2767 0.5494 -2.3565 4781TIP3 H285243 5.737 9.507 3.284 -1.5803 0.9286 -1.6533 4782TIP3 OH285244 10.403 0.370 1.644 0.3227 -0.0624 0.6919 4782TIP3 H185245 10.353 0.428 1.587 0.9091 0.2246 0.4662 4782TIP3 H285246 10.359 0.285 1.637 0.9073 -0.2693 -0.8825 4783TIP3 OH285247 3.350 10.267 12.466 -0.0759 0.1221 -0.5708 4783TIP3 H185248 3.294 10.193 12.488 0.3150 0.2882 1.1222 4783TIP3 H285249 3.295 10.344 12.480 -0.2376 0.2031 -1.5632 4784TIP3 OH285250 2.120 2.532 2.669 0.0204 0.2458 -0.0687 4784TIP3 H185251 2.092 2.622 2.684 0.1031 0.3308 -0.4217 4784TIP3 H285252 2.041 2.480 2.679 -0.6128 0.6218 -2.4820 4785TIP3 OH285253 1.587 7.701 15.264 0.0093 0.0403 -0.2263 4785TIP3 H185254 1.503 7.676 15.226 -0.0534 -0.8599 0.4711 4785TIP3 H285255 1.652 7.664 15.204 -0.0873 -0.1631 -0.2060 4786TIP3 OH285256 3.940 2.355 2.443 -0.1934 0.1456 0.1418 4786TIP3 H185257 3.901 2.279 2.399 -0.5004 1.2942 -1.6588 4786TIP3 H285258 3.943 2.423 2.376 -0.4210 1.9308 1.8497 4787TIP3 OH285259 2.473 2.677 0.531 0.2659 0.3414 -0.4274 4787TIP3 H185260 2.486 2.647 0.621 -0.3855 -1.3778 -0.8562 4787TIP3 H285261 2.547 2.735 0.513 0.3211 0.8186 1.2502 4788TIP3 OH285262 4.806 4.341 11.254 0.5016 -0.4490 0.3198 4788TIP3 H185263 4.713 4.322 11.263 0.5311 -1.2713 -0.8037 4788TIP3 H285264 4.833 4.375 11.339 -0.4016 -2.0684 1.2982 4789TIP3 OH285265 3.161 9.803 10.605 0.0359 -0.1555 -0.0026 4789TIP3 H185266 3.201 9.875 10.557 -0.2469 -1.1207 -1.7637 4789TIP3 H285267 3.215 9.794 10.683 1.1633 0.7858 -0.6299 4790TIP3 OH285268 5.078 10.569 3.993 0.3573 0.1454 -0.3579 4790TIP3 H185269 5.023 10.591 4.068 0.6648 -1.0440 0.2398 4790TIP3 H285270 5.073 10.646 3.937 -1.7378 0.1808 -0.2250 4791TIP3 OH285271 0.009 11.464 4.368 -0.1722 -0.5759 -0.2772 4791TIP3 H185272 0.032 11.383 4.413 0.4277 -1.1544 -1.5711 4791TIP3 H285273 0.061 11.532 4.413 -1.8355 -0.5958 1.8263 4792TIP3 OH285274 0.863 1.615 12.425 0.8882 -0.2417 -0.7920 4792TIP3 H185275 0.835 1.571 12.345 -0.3301 0.8547 -1.0195 4792TIP3 H285276 0.876 1.545 12.488 -2.8112 -0.9580 -0.5618 4793TIP3 OH285277 4.804 9.763 0.591 -0.7848 -0.9164 -0.0584 4793TIP3 H185278 4.870 9.694 0.583 3.2090 2.5091 -0.0558 4793TIP3 H285279 4.785 9.766 0.685 -0.4357 -1.5126 0.0400 4794TIP3 OH285280 2.779 4.137 11.311 -0.5767 0.3000 1.6813 4794TIP3 H185281 2.735 4.109 11.392 -0.9698 1.1727 1.7882 4794TIP3 H285282 2.738 4.222 11.290 -1.4802 -0.5329 -0.1984 4795TIP3 OH285283 1.753 6.896 11.568 -0.4602 0.0952 -0.1611 4795TIP3 H185284 1.722 6.820 11.617 0.3789 -1.5299 -1.9887 4795TIP3 H285285 1.783 6.859 11.484 -1.1625 2.6062 -1.6194 4796TIP3 OH285286 8.014 5.395 15.127 0.3404 0.7058 -0.3145 4796TIP3 H185287 8.044 5.369 15.214 0.1834 -1.4249 -0.8602 4796TIP3 H285288 7.944 5.459 15.144 -0.9944 -1.0415 1.2158 4797TIP3 OH285289 11.122 1.495 2.369 0.2288 0.3168 0.5857 4797TIP3 H185290 11.123 1.576 2.319 -0.8154 0.8294 1.3384 4797TIP3 H285291 11.123 1.523 2.461 2.7062 -0.6100 0.9068 4798TIP3 OH285292 7.855 3.638 1.542 0.4023 -0.4763 0.8123 4798TIP3 H185293 7.761 3.634 1.524 0.4484 1.5915 -0.2165 4798TIP3 H285294 7.863 3.706 1.609 1.2120 -0.1392 0.3790 4799TIP3 OH285295 9.465 4.496 11.233 0.7501 0.1699 -0.6288 4799TIP3 H185296 9.448 4.582 11.272 -0.1795 -0.0538 -0.5140 4799TIP3 H285297 9.445 4.433 11.302 -1.1524 -0.2358 -1.4966 4800TIP3 OH285298 0.160 5.216 10.098 0.5477 -0.4782 0.6600 4800TIP3 H185299 0.088 5.215 10.160 0.4833 1.0615 0.6396 4800TIP3 H285300 0.120 5.242 10.014 1.2215 1.3398 0.8497 4801TIP3 OH285301 8.706 11.569 8.903 -0.1353 0.4069 -0.0829 4801TIP3 H185302 8.785 11.620 8.920 0.3008 -0.4964 0.6411 4801TIP3 H285303 8.732 11.504 8.838 0.1880 -0.9501 1.3452 4802TIP3 OH285304 6.490 3.797 10.805 0.0816 -0.1640 -0.1000 4802TIP3 H185305 6.420 3.862 10.816 1.0170 0.5205 2.2571 4802TIP3 H285306 6.444 3.718 10.773 -1.6675 0.4503 0.7652 4803TIP3 OH285307 1.377 2.386 12.982 0.0846 -0.0767 -0.5545 4803TIP3 H185308 1.389 2.439 13.061 0.2294 0.2155 -0.7721 4803TIP3 H285309 1.422 2.435 12.913 -2.1989 0.9870 -1.3786 4804TIP3 OH285310 8.369 12.084 2.105 -0.0827 0.1470 0.1484 4804TIP3 H185311 8.323 0.021 2.047 -0.0999 0.2014 0.2176 4804TIP3 H285312 8.364 11.999 2.061 1.1457 0.4408 -0.6367 4805TIP3 OH285313 0.416 9.254 15.258 -0.1958 0.2035 0.4935 4805TIP3 H185314 0.420 9.159 15.246 1.0160 -0.1403 2.9803 4805TIP3 H285315 0.432 9.290 15.171 2.4137 -1.8951 -0.0287 4806TIP3 OH285316 6.008 4.765 13.242 -0.5357 -0.0102 0.4695 4806TIP3 H185317 5.994 4.672 13.259 0.5010 -0.5226 -1.2742 4806TIP3 H285318 6.054 4.768 13.158 -1.5534 2.1248 -0.0969 4807TIP3 OH285319 10.608 2.489 10.980 -0.2284 0.4695 0.2801 4807TIP3 H185320 10.530 2.545 10.985 1.3011 2.7951 -0.3465 4807TIP3 H285321 10.632 2.490 10.887 -0.9542 -2.5481 -0.0545 4808TIP3 OH285322 6.804 1.950 11.198 -0.0795 -0.0935 0.8022 4808TIP3 H185323 6.726 1.965 11.145 0.2417 1.1374 0.6438 4808TIP3 H285324 6.877 1.973 11.140 0.4454 -1.7857 0.7589 4809TIP3 OH285325 0.742 5.545 0.748 -0.0736 0.1645 -0.0845 4809TIP3 H185326 0.773 5.494 0.673 -1.0141 -0.7137 0.1017 4809TIP3 H285327 0.795 5.514 0.822 0.0864 0.2245 -0.1741 4810TIP3 OH285328 10.221 7.677 11.615 0.3578 0.0727 -0.5465 4810TIP3 H185329 10.306 7.673 11.571 0.3988 -1.6011 -0.3644 4810TIP3 H285330 10.184 7.590 11.603 -1.0408 0.5753 -0.0230 4811TIP3 OH285331 11.391 6.314 2.374 0.1684 0.2730 -0.2936 4811TIP3 H185332 11.470 6.314 2.427 0.7876 -0.8065 -1.1587 4811TIP3 H285333 11.420 6.284 2.288 -0.9956 0.9179 -0.9430 4812TIP3 OH285334 2.768 10.252 15.334 0.0240 -0.2634 0.2383 4812TIP3 H185335 2.806 10.301 15.407 1.2868 -0.4097 -0.3092 4812TIP3 H285336 2.841 10.204 15.296 -1.1957 -2.8242 0.9097 4813TIP3 OH285337 10.533 1.304 11.213 -0.4249 0.0323 0.6791 4813TIP3 H185338 10.456 1.294 11.267 -1.0374 0.8903 -0.0088 4813TIP3 H285339 10.504 1.279 11.125 0.0402 0.4922 0.3893 4814TIP3 OH285340 7.299 1.581 1.213 0.5362 -0.3622 0.2340 4814TIP3 H185341 7.345 1.610 1.133 -0.3212 1.4682 0.3426 4814TIP3 H285342 7.222 1.637 1.217 -0.2943 -1.5540 1.4988 4815TIP3 OH285343 1.599 7.250 11.043 -0.2624 0.1264 0.2236 4815TIP3 H185344 1.541 7.174 11.039 -0.3946 0.2620 -0.6287 4815TIP3 H285345 1.597 7.277 11.135 -1.6452 0.2079 0.1788 4816TIP3 OH285346 11.863 3.494 12.126 0.4390 0.1288 0.2991 4816TIP3 H185347 11.790 3.531 12.078 0.2664 -0.8890 -0.2438 4816TIP3 H285348 11.825 3.463 12.209 0.1003 -0.9938 -0.2524 4817TIP3 OH285349 8.440 10.304 10.442 -0.2949 0.5849 -0.2169 4817TIP3 H185350 8.505 10.313 10.512 -0.8251 -1.3988 0.5946 4817TIP3 H285351 8.356 10.303 10.488 -0.6052 -1.7249 -0.7244 4818TIP3 OH285352 11.896 3.199 13.186 0.3760 0.1380 0.7458 4818TIP3 H185353 11.879 3.199 13.092 -0.9852 -0.3451 0.9731 4818TIP3 H285354 11.969 3.260 13.198 1.7035 -1.0568 -0.8101 4819TIP3 OH285355 4.217 9.049 12.710 -0.2949 -0.1045 -0.2776 4819TIP3 H185356 4.296 9.090 12.674 0.2987 -0.7501 0.2645 4819TIP3 H285357 4.247 8.964 12.741 -0.7461 0.4766 1.9185 4820TIP3 OH285358 5.442 0.603 3.023 -0.8133 -0.4899 -0.0017 4820TIP3 H185359 5.450 0.667 3.094 -0.6299 -0.2244 -0.2587 4820TIP3 H285360 5.391 0.648 2.955 0.5934 -0.0563 -0.8077 4821TIP3 OH285361 11.138 2.867 1.379 -0.0099 -0.1417 -0.2328 4821TIP3 H185362 11.137 2.903 1.468 -0.7193 -2.0315 0.5913 4821TIP3 H285363 11.050 2.831 1.367 0.1634 -0.1611 -1.5947 4822TIP3 OH285364 11.391 1.522 12.464 -0.2229 0.0336 -0.2347 4822TIP3 H185365 11.319 1.465 12.437 -0.1136 -0.1589 -0.1203 4822TIP3 H285366 11.468 1.465 12.464 -0.4183 -0.2758 1.6413 4823TIP3 OH285367 5.385 11.314 12.042 0.0870 0.1216 0.0515 4823TIP3 H185368 5.347 11.227 12.045 -0.2164 0.2775 0.8430 4823TIP3 H285369 5.345 11.361 12.115 1.6484 0.3461 0.8023 4824TIP3 OH285370 5.522 3.622 13.541 0.1074 0.0859 0.1177 4824TIP3 H185371 5.554 3.712 13.536 0.3827 0.0287 0.7717 4824TIP3 H285372 5.473 3.610 13.460 1.1379 0.4059 -0.5733 4825TIP3 OH285373 10.386 3.281 4.615 -0.1592 0.2635 -0.1737 4825TIP3 H185374 10.434 3.259 4.535 -1.1067 -0.8388 -0.4598 4825TIP3 H285375 10.431 3.232 4.684 -0.6772 -0.5317 -0.3939 4826TIP3 OH285376 9.348 7.418 12.945 -0.7598 -0.6164 0.0453 4826TIP3 H185377 9.334 7.342 13.002 -1.5317 0.3991 1.2709 4826TIP3 H285378 9.260 7.440 12.913 -0.9379 1.1078 1.5432 4827TIP3 OH285379 1.443 7.662 10.668 -0.4559 0.1587 -0.7530 4827TIP3 H185380 1.383 7.608 10.721 0.6108 0.9493 1.3885 4827TIP3 H285381 1.514 7.602 10.646 -0.3147 0.1244 -0.2237 4828TIP3 OH285382 6.129 11.217 0.394 0.1396 -0.1009 -0.7049 4828TIP3 H185383 6.056 11.214 0.331 -0.4353 2.0607 -0.2415 4828TIP3 H285384 6.107 11.151 0.459 -2.3765 1.5743 0.3219 4829TIP3 OH285385 0.344 2.891 4.374 -0.2139 0.3717 0.2558 4829TIP3 H185386 0.435 2.920 4.383 -0.0952 -0.3402 1.6088 4829TIP3 H285387 0.295 2.972 4.356 0.7443 0.6732 -1.1723 4830TIP3 OH285388 11.412 2.346 13.729 0.7911 0.6554 0.3366 4830TIP3 H185389 11.351 2.292 13.779 -1.3632 1.7839 -0.9273 4830TIP3 H285390 11.441 2.289 13.658 -1.1006 0.9194 -0.7176 4831TIP3 OH285391 1.873 5.259 14.550 0.3008 0.1110 -0.2725 4831TIP3 H185392 1.926 5.181 14.535 -2.3983 -1.9877 0.4274 4831TIP3 H285393 1.879 5.274 14.644 0.3000 0.3839 -0.3156 4832TIP3 OH285394 4.286 0.154 6.301 0.2661 -0.3231 -0.4084 4832TIP3 H185395 4.363 0.131 6.352 0.1091 1.0397 0.5068 4832TIP3 H285396 4.319 0.172 6.213 0.4746 -3.1907 -1.0219 4833TIP3 OH285397 4.586 6.948 12.300 -0.2158 -0.0029 0.2110 4833TIP3 H185398 4.546 6.887 12.361 -1.7296 -0.2040 -0.9309 4833TIP3 H285399 4.632 6.892 12.237 2.8580 0.2234 2.0046 4834TIP3 OH285400 7.717 11.207 2.287 0.0125 -0.2941 -0.2220 4834TIP3 H185401 7.649 11.244 2.344 3.6984 0.3489 4.3547 4834TIP3 H285402 7.693 11.114 2.279 -1.1358 -0.2247 1.7751 4835TIP3 OH285403 0.370 8.388 11.373 -0.2359 0.0995 -0.2680 4835TIP3 H185404 0.326 8.362 11.454 1.5790 -0.7699 0.4925 4835TIP3 H285405 0.303 8.377 11.305 -1.2279 -1.0480 0.8471 4836TIP3 OH285406 1.104 8.709 14.759 0.3773 0.3745 -0.0591 4836TIP3 H185407 1.137 8.796 14.779 -1.1708 1.0733 -0.3968 4836TIP3 H285408 1.014 8.709 14.792 0.0008 -0.7376 -0.9954 4837TIP3 OH285409 9.013 6.628 14.780 0.0546 0.1497 -0.2201 4837TIP3 H185410 9.017 6.602 14.872 -1.9664 1.0683 0.1690 4837TIP3 H285411 8.931 6.677 14.772 0.2647 0.2291 -2.4831 4838TIP3 OH285412 0.133 2.676 2.079 0.5318 0.0462 0.1050 4838TIP3 H185413 0.178 2.757 2.055 1.1673 -0.5225 -0.6947 4838TIP3 H285414 0.041 2.695 2.062 0.8719 -0.0713 -2.1975 4839TIP3 OH285415 2.747 10.402 0.111 -0.6135 0.0567 -0.3324 4839TIP3 H185416 2.660 10.379 0.143 0.0196 -2.1521 -0.0249 4839TIP3 H285417 2.806 10.344 0.159 0.6158 -1.7372 -3.6987 4840TIP3 OH285418 2.193 1.228 0.198 -0.3573 -0.0948 -0.2638 4840TIP3 H185419 2.249 1.304 0.185 0.6788 0.1789 4.2875 4840TIP3 H285420 2.252 1.160 0.232 -1.6792 -2.2274 -1.9305 4841TIP3 OH285421 9.703 5.471 9.878 -0.3869 -0.2244 0.0867 4841TIP3 H185422 9.760 5.418 9.821 0.3268 -0.7110 1.2090 4841TIP3 H285423 9.734 5.561 9.866 -0.3427 -0.3078 -0.4197 4842TIP3 OH285424 0.583 0.612 13.728 0.4398 -0.4680 -0.3011 4842TIP3 H185425 0.677 0.612 13.746 0.1476 -0.3656 1.3828 4842TIP3 H285426 0.556 0.702 13.743 -0.4955 -1.1557 2.7869 4843TIP3 OH285427 7.168 3.674 10.606 0.5754 -0.1325 -0.4735 4843TIP3 H185428 7.215 3.594 10.583 -1.9731 -1.4375 -1.4048 4843TIP3 H285429 7.086 3.670 10.557 -0.2223 2.4221 0.4779 4844TIP3 OH285430 6.321 1.745 1.609 -0.0892 0.7606 -0.1625 4844TIP3 H185431 6.402 1.749 1.661 0.5044 1.6157 -1.1069 4844TIP3 H285432 6.328 1.820 1.549 -1.8076 1.1098 0.0464 4845TIP3 OH285433 9.953 2.904 10.986 -0.1109 -0.6032 -0.2805 4845TIP3 H185434 10.042 2.925 11.015 0.3885 -0.1328 -2.0497 4845TIP3 H285435 9.916 2.988 10.958 -0.9899 -0.8596 0.0682 4846TIP3 OH285436 9.181 7.363 10.975 0.5329 -0.0669 -0.1159 4846TIP3 H185437 9.128 7.376 11.054 -0.7106 -1.9074 -0.5999 4846TIP3 H285438 9.241 7.438 10.975 -0.4308 0.7881 1.7550 4847TIP3 OH285439 6.583 0.041 5.305 -0.0158 0.2163 0.3504 4847TIP3 H185440 6.663 0.048 5.355 0.3632 -0.7020 -0.0938 4847TIP3 H285441 6.557 0.131 5.287 1.4339 0.5244 -0.3095 4848TIP3 OH285442 5.337 9.312 10.776 -0.3344 0.1342 -0.2150 4848TIP3 H185443 5.352 9.402 10.746 0.4107 1.2114 3.0235 4848TIP3 H285444 5.246 9.311 10.804 -0.0755 0.2000 0.6531 4849TIP3 OH285445 9.119 9.064 2.241 0.5947 -0.0858 0.0271 4849TIP3 H185446 9.175 9.094 2.313 -0.4030 1.0347 0.3721 4849TIP3 H285447 9.037 9.039 2.283 -0.0566 0.7213 -0.7172 4850TIP3 OH285448 4.311 10.205 12.310 -0.2399 -0.9050 0.0333 4850TIP3 H185449 4.392 10.230 12.265 -0.8667 1.1108 -0.1047 4850TIP3 H285450 4.331 10.217 12.403 0.0782 -1.9612 0.1143 4851TIP3 OH285451 10.513 8.198 4.083 -0.3209 0.2970 -1.1972 4851TIP3 H185452 10.523 8.108 4.051 -2.1938 -0.9877 1.4298 4851TIP3 H285453 10.601 8.223 4.111 -0.0359 -1.4819 -0.3140 4852TIP3 OH285454 8.887 8.259 12.790 0.1608 0.4506 -0.7528 4852TIP3 H185455 8.851 8.191 12.847 -1.3793 1.7189 -0.1738 4852TIP3 H285456 8.928 8.321 12.849 -0.7938 1.3907 -1.0529 4853TIP3 OH285457 4.101 1.027 0.286 -0.0930 -0.1130 0.8720 4853TIP3 H185458 4.108 1.085 0.362 2.3726 -1.7805 2.0586 4853TIP3 H285459 4.087 1.086 0.212 -0.5600 1.7473 2.3581 4854TIP3 OH285460 9.792 2.664 2.092 -0.1215 -0.3547 -0.3849 4854TIP3 H185461 9.833 2.750 2.080 0.3776 -0.7295 -1.5558 4854TIP3 H285462 9.705 2.674 2.053 0.3144 -0.6512 -1.4759 4855TIP3 OH285463 5.750 4.241 5.775 -0.8593 0.1818 -0.3511 4855TIP3 H185464 5.672 4.275 5.818 -2.1953 -2.1151 -0.7706 4855TIP3 H285465 5.771 4.161 5.823 -0.1469 -0.4419 -1.6509 4856TIP3 OH285466 11.756 5.233 10.559 -0.0734 -0.6982 0.2504 4856TIP3 H185467 11.741 5.231 10.653 1.2262 -1.1524 0.4726 4856TIP3 H285468 11.832 5.290 10.547 -1.5875 1.2102 -0.7675 4857TIP3 OH285469 0.804 4.024 4.841 -0.0064 -0.1105 -0.2477 4857TIP3 H185470 0.794 4.040 4.934 0.7013 0.7359 -0.3051 4857TIP3 H285471 0.725 4.061 4.802 0.8882 1.9496 -0.2192 4858TIP3 OH285472 4.087 1.538 0.990 0.4491 -0.3657 -0.3842 4858TIP3 H185473 4.056 1.590 0.915 -2.4160 1.0705 1.5708 4858TIP3 H285474 4.083 1.448 0.960 -0.3679 0.1758 -2.0487 4859TIP3 OH285475 5.638 10.159 2.162 -0.0170 0.2039 -0.2280 4859TIP3 H185476 5.602 10.183 2.248 -1.6880 -0.3131 -0.7420 4859TIP3 H285477 5.712 10.219 2.150 -2.0496 2.9283 -0.0604 4860TIP3 OH285478 8.571 7.498 1.170 -0.4955 0.1893 -0.6847 4860TIP3 H185479 8.659 7.499 1.132 1.2166 0.5749 2.8994 4860TIP3 H285480 8.562 7.583 1.213 -2.8949 0.3502 -1.3192 4861TIP3 OH285481 5.688 10.314 3.979 0.3401 -0.6218 0.0650 4861TIP3 H185482 5.731 10.313 3.893 0.9562 1.9997 0.2523 4861TIP3 H285483 5.740 10.376 4.031 -2.9797 1.9256 0.6444 4862TIP3 OH285484 11.722 6.062 0.048 0.2659 0.5294 0.0781 4862TIP3 H185485 11.737 6.142 0.099 1.3932 -0.8765 2.0990 4862TIP3 H285486 11.784 6.069 15.436 2.3312 0.3630 1.7009 4863TIP3 OH285487 1.924 10.122 13.555 -0.6025 -0.2741 -0.0035 4863TIP3 H185488 1.982 10.198 13.550 -0.9556 0.4574 3.7166 4863TIP3 H285489 1.982 10.050 13.580 -0.9278 0.1205 2.1366 4864TIP3 OH285490 2.028 12.116 6.287 0.5524 0.7059 0.4198 4864TIP3 H185491 2.120 0.006 6.313 0.0766 0.1985 2.5952 4864TIP3 H285492 1.984 0.073 6.314 -0.0063 0.0585 1.5416 4865TIP3 OH285493 8.270 3.441 2.973 0.4638 -0.3562 -0.6029 4865TIP3 H185494 8.322 3.495 2.912 -2.8756 3.4296 -0.4742 4865TIP3 H285495 8.334 3.410 3.038 2.9621 1.6761 -1.9073 4866TIP3 OH285496 7.345 2.988 12.466 -0.8306 0.2618 -0.3342 4866TIP3 H185497 7.421 3.021 12.418 -1.6269 0.1652 -1.7251 4866TIP3 H285498 7.331 3.053 12.535 -0.7913 1.4923 -1.4285 4867TIP3 OH285499 5.283 7.737 0.512 -0.5263 -0.0415 -0.0334 4867TIP3 H185500 5.317 7.651 0.536 1.5219 0.9867 0.9864 4867TIP3 H285501 5.203 7.747 0.564 0.3031 -0.5419 1.3806 4868TIP3 OH285502 1.794 11.998 0.747 0.1729 -0.1049 0.1877 4868TIP3 H185503 1.794 12.094 0.747 1.0017 -0.0046 3.5066 4868TIP3 H285504 1.702 11.974 0.738 -0.1091 1.0150 -0.0608 4869TIP3 OH285505 10.262 4.381 1.307 -0.5653 0.0288 -0.3030 4869TIP3 H185506 10.357 4.381 1.314 -0.2458 -3.8739 -1.8101 4869TIP3 H285507 10.232 4.326 1.380 -1.7334 1.3581 0.2696 4870TIP3 OH285508 3.628 10.038 1.039 0.0516 0.1971 0.5987 4870TIP3 H185509 3.612 10.133 1.035 2.2176 0.5738 -1.1024 4870TIP3 H285510 3.543 9.999 1.019 -0.9552 1.7616 1.6072 4871TIP3 OH285511 9.651 7.450 1.243 -0.4139 -0.4056 0.0078 4871TIP3 H185512 9.704 7.524 1.272 -0.1293 -0.6441 0.0991 4871TIP3 H285513 9.563 7.486 1.234 0.0786 0.4416 -1.8855 4872TIP3 OH285514 8.328 4.354 3.601 0.4294 0.4611 -0.3285 4872TIP3 H185515 8.252 4.374 3.655 0.6583 2.4290 -0.6852 4872TIP3 H285516 8.302 4.379 3.513 2.0736 2.9907 -0.1851 4873TIP3 OH285517 5.623 3.662 5.234 -0.2380 -0.0640 0.4418 4873TIP3 H185518 5.554 3.604 5.268 0.1457 -0.1003 1.1730 4873TIP3 H285519 5.652 3.712 5.310 0.7318 -0.2303 0.1922 4874TIP3 OH285520 9.353 7.827 13.375 0.1677 0.6116 -0.4230 4874TIP3 H185521 9.393 7.742 13.395 1.4529 1.3633 0.3315 4874TIP3 H285522 9.285 7.838 13.441 0.1771 0.2837 -0.3597 4875TIP3 OH285523 0.264 5.356 15.288 -0.8650 0.0120 -0.2538 4875TIP3 H185524 0.195 5.301 15.327 -1.8341 1.7615 0.6544 4875TIP3 H285525 0.222 5.395 15.211 0.0537 -1.0347 -1.3171 4876TIP3 OH285526 3.500 11.330 2.214 -0.7276 0.1496 0.2015 4876TIP3 H185527 3.515 11.341 2.120 0.1459 0.4140 0.3561 4876TIP3 H285528 3.435 11.260 2.221 -0.8291 0.1613 -0.6019 4877TIP3 OH285529 3.815 9.050 5.780 -0.3534 -0.1234 -0.9660 4877TIP3 H185530 3.758 9.091 5.844 -0.4174 -0.8742 -0.5324 4877TIP3 H285531 3.880 9.117 5.759 -0.1052 0.0132 0.1731 4878TIP3 OH285532 1.378 0.447 10.499 -0.2370 0.1992 -0.0180 4878TIP3 H185533 1.372 0.537 10.469 -1.4456 0.2844 0.3888 4878TIP3 H285534 1.420 0.400 10.428 -1.2897 0.7426 -1.0395 4879TIP3 OH285535 0.045 6.782 15.441 0.9723 0.6392 -0.2144 4879TIP3 H185536 0.031 6.858 15.385 0.8391 1.7305 1.2246 4879TIP3 H285537 0.128 6.800 0.026 0.4084 0.4482 0.9303 4880TIP3 OH285538 0.408 7.696 13.573 -0.7867 -0.0354 -0.1482 4880TIP3 H185539 0.358 7.701 13.654 -0.1002 1.3737 0.2280 4880TIP3 H285540 0.479 7.759 13.586 -1.3598 1.1356 -2.3246 4881TIP3 OH285541 0.423 6.727 10.606 -0.3124 0.3857 -0.0906 4881TIP3 H185542 0.435 6.718 10.701 0.2780 0.8538 -0.1164 4881TIP3 H285543 0.474 6.656 10.568 -2.2131 -1.1027 -0.0015 4882TIP3 OH285544 9.920 9.210 1.570 -0.3759 0.2282 -0.0271 4882TIP3 H185545 9.849 9.176 1.516 -1.3200 0.1292 1.2068 4882TIP3 H285546 9.928 9.146 1.641 -0.5644 1.3311 1.0377 4883TIP3 OH285547 8.839 7.004 15.242 -0.8335 -0.1832 0.0374 4883TIP3 H185548 8.754 7.044 15.258 -1.3847 -0.8782 -1.0486 4883TIP3 H285549 8.820 6.912 15.223 0.1971 -0.4519 0.2185 4884TIP3 OH285550 6.162 0.834 0.998 0.5800 -0.1361 -0.1171 4884TIP3 H185551 6.201 0.811 1.082 -0.4356 -0.1288 0.3658 4884TIP3 H285552 6.205 0.916 0.973 -2.5523 2.6698 2.8391 4885TIP3 OH285553 7.795 5.002 0.718 0.3915 -0.0045 -0.4409 4885TIP3 H185554 7.789 4.958 0.803 2.7323 1.0981 0.3920 4885TIP3 H285555 7.714 5.052 0.711 -0.3280 -0.9657 0.6386 4886TIP3 OH285556 9.766 2.460 5.563 -0.5337 -0.5348 -0.0375 4886TIP3 H185557 9.787 2.467 5.656 -1.4903 1.4146 0.0822 4886TIP3 H285558 9.699 2.391 5.559 0.9714 -2.0897 0.4000 4887TIP3 OH285559 2.592 5.603 12.696 0.2187 0.3367 0.5875 4887TIP3 H185560 2.603 5.516 12.736 -0.7780 0.0463 0.2592 4887TIP3 H285561 2.676 5.647 12.711 0.3972 -0.3211 1.6254 4888TIP3 OH285562 9.532 0.406 13.073 -0.6104 0.3224 -0.1717 4888TIP3 H185563 9.620 0.373 13.058 -0.6318 0.9106 -1.7397 4888TIP3 H285564 9.479 0.327 13.087 -0.5828 -0.3914 -3.4290 4889TIP3 OH285565 0.726 7.022 2.201 -0.4924 0.1939 0.3273 4889TIP3 H185566 0.678 7.100 2.171 0.0872 1.0857 1.6112 4889TIP3 H285567 0.693 7.006 2.289 0.8452 0.2627 0.8757 4890TIP3 OH285568 5.115 0.116 9.492 -0.0014 -0.5651 -0.3631 4890TIP3 H185569 5.180 0.142 9.557 -0.4803 -0.0191 -0.0945 4890TIP3 H285570 5.146 0.032 9.459 1.3208 0.1120 -0.8955 4891TIP3 OH285571 2.815 9.050 12.701 -0.1170 -0.0733 0.4984 4891TIP3 H185572 2.832 9.034 12.794 0.1949 1.6464 0.7650 4891TIP3 H285573 2.900 9.039 12.659 0.1424 1.0180 0.7125 4892TIP3 OH285574 1.539 3.719 5.287 -0.0375 -0.7859 0.0539 4892TIP3 H185575 1.485 3.703 5.365 0.0998 0.2656 0.3818 4892TIP3 H285576 1.621 3.673 5.304 0.3233 0.1705 0.9260 4893TIP3 OH285577 7.537 8.670 13.129 -0.6183 0.1177 0.1380 4893TIP3 H185578 7.446 8.700 13.120 -0.6905 0.4081 1.6018 4893TIP3 H285579 7.532 8.595 13.188 0.0398 -0.2871 -0.2980 4894TIP3 OH285580 1.252 2.909 2.105 -0.5314 -0.1697 0.2015 4894TIP3 H185581 1.295 2.880 2.025 -1.5958 -1.8837 0.1872 4894TIP3 H285582 1.184 2.969 2.075 0.8061 1.3359 0.0959 4895TIP3 OH285583 3.101 11.243 14.898 -0.0234 0.2985 -0.2363 4895TIP3 H185584 3.133 11.279 14.981 1.7006 0.0540 -0.7583 4895TIP3 H285585 3.135 11.154 14.895 0.6096 0.5556 -1.5362 4896TIP3 OH285586 8.455 8.241 10.537 -0.0070 -0.1348 0.2197 4896TIP3 H185587 8.477 8.327 10.573 1.4483 -0.1741 -0.5038 4896TIP3 H285588 8.521 8.182 10.574 -0.8091 -0.8912 0.4721 4897TIP3 OH285589 6.417 9.165 11.110 -0.4042 0.0449 0.4121 4897TIP3 H185590 6.462 9.108 11.048 0.3401 3.0774 -2.0886 4897TIP3 H285591 6.486 9.223 11.144 -1.5904 1.6364 0.2499 4898TIP3 OH285592 2.196 7.821 3.216 -0.1897 -0.4895 0.1415 4898TIP3 H185593 2.200 7.738 3.263 -1.8040 -1.6289 -1.5886 4898TIP3 H285594 2.277 7.825 3.166 -0.1039 -1.0495 0.2295 4899TIP3 OH285595 6.861 0.621 13.361 0.3821 0.0632 0.1689 4899TIP3 H185596 6.846 0.548 13.422 2.6023 0.6410 1.5293 4899TIP3 H285597 6.872 0.697 13.418 -1.3056 1.4162 -1.2071 4900TIP3 OH285598 9.521 2.861 14.486 0.0752 0.5011 0.6270 4900TIP3 H185599 9.580 2.936 14.475 -0.0698 0.5981 0.5072 4900TIP3 H285600 9.434 2.900 14.495 -0.5229 0.2652 -2.9037 4901TIP3 OH285601 8.809 0.517 0.390 -0.0422 0.7449 0.1885 4901TIP3 H185602 8.790 0.518 0.296 0.4009 -0.9081 0.0471 4901TIP3 H285603 8.904 0.511 0.395 -0.1357 -2.3033 0.6017 4902TIP3 OH285604 2.731 6.558 5.064 0.6607 0.5853 0.1579 4902TIP3 H185605 2.714 6.477 5.112 -0.3708 1.3994 1.2551 4902TIP3 H285606 2.678 6.551 4.985 -0.5388 0.7364 0.9131 4903TIP3 OH285607 7.796 10.487 11.126 0.6587 0.1445 -0.0741 4903TIP3 H185608 7.790 10.458 11.035 0.1880 1.0221 -0.3330 4903TIP3 H285609 7.707 10.513 11.149 0.2085 -2.3625 1.4473 4904TIP3 OH285610 10.554 1.067 12.683 -0.0199 -0.4850 -0.1616 4904TIP3 H185611 10.566 1.157 12.714 -0.3865 -0.3051 -0.5390 4904TIP3 H285612 10.573 1.013 12.759 -1.8793 -0.0228 0.6979 4905TIP3 OH285613 3.878 0.959 2.380 -0.7194 0.2145 0.0061 4905TIP3 H185614 3.847 0.937 2.292 1.8975 0.3883 -1.0264 4905TIP3 H285615 3.837 0.892 2.436 -3.4379 0.8381 -1.0595 4906TIP3 OH285616 5.054 3.926 14.060 -0.3185 0.4989 -0.8339 4906TIP3 H185617 5.007 3.903 14.141 -0.5562 0.6867 -0.9172 4906TIP3 H285618 4.989 3.972 14.007 0.2706 1.7845 -0.4774 4907TIP3 OH285619 8.425 0.249 14.756 0.3649 0.2352 0.3041 4907TIP3 H185620 8.421 0.324 14.815 -2.8815 0.8839 -0.4927 4907TIP3 H285621 8.394 0.283 14.672 1.6727 -1.3781 -0.9042 4908TIP3 OH285622 4.444 11.346 13.865 0.0314 -0.1324 -0.2067 4908TIP3 H185623 4.349 11.345 13.874 0.0996 -0.6104 0.5783 4908TIP3 H285624 4.459 11.350 13.771 -0.7616 0.1387 -0.3355 4909TIP3 OH285625 0.689 11.746 3.347 0.3776 -0.5790 -0.4394 4909TIP3 H185626 0.601 11.782 3.355 -0.3572 -2.2613 -0.5733 4909TIP3 H285627 0.744 11.807 3.395 -0.9730 0.0594 0.3604 4910TIP3 OH285628 10.185 12.026 2.026 0.0306 -0.2014 0.4028 4910TIP3 H185629 10.091 12.018 2.042 -0.5537 0.7238 -2.0821 4910TIP3 H285630 10.220 11.939 2.045 -1.7555 -1.2928 -0.9485 4911TIP3 OH285631 1.588 3.647 11.781 -0.3278 0.4590 0.0214 4911TIP3 H185632 1.590 3.556 11.752 0.9018 0.9333 -1.5066 4911TIP3 H285633 1.677 3.664 11.813 -0.8601 0.8125 1.4157 4912TIP3 OH285634 8.871 8.470 13.340 0.1062 -0.3559 0.3386 4912TIP3 H185635 8.939 8.509 13.285 -1.2057 -0.7275 -1.6543 4912TIP3 H285636 8.833 8.545 13.387 -0.0764 0.2997 -0.8141 4913TIP3 OH285637 11.134 9.271 11.012 -0.0622 -0.4366 0.2809 4913TIP3 H185638 11.082 9.219 11.074 -1.3060 -0.7569 -0.9626 4913TIP3 H285639 11.100 9.360 11.021 0.7349 -0.2018 1.0455 4914TIP3 OH285640 6.859 9.176 11.481 -0.4229 -0.8449 0.4655 4914TIP3 H185641 6.782 9.148 11.530 0.0302 -0.7793 1.2270 4914TIP3 H285642 6.931 9.121 11.515 0.5419 1.2977 2.1619 4915TIP3 OH285643 4.616 5.542 13.033 0.2390 0.6040 0.3066 4915TIP3 H185644 4.524 5.567 13.032 -0.4973 -1.5810 -2.9623 4915TIP3 H285645 4.663 5.625 13.041 -2.0179 2.0706 -0.5026 4916TIP3 OH285646 12.108 4.045 0.660 0.5805 -0.5451 -0.1570 4916TIP3 H185647 12.050 4.046 0.584 0.2417 -0.4667 0.0950 4916TIP3 H285648 12.085 4.125 0.708 2.3767 0.6239 -1.1444 4917TIP3 OH285649 2.870 0.849 1.336 0.5297 0.6352 0.1304 4917TIP3 H185650 2.838 0.882 1.420 -0.1743 0.5367 -0.0912 4917TIP3 H285651 2.844 0.757 1.334 0.8290 0.5510 -0.0612 4918TIP3 OH285652 11.215 2.497 3.155 0.0942 -0.1277 0.8404 4918TIP3 H185653 11.214 2.540 3.069 0.6183 1.5115 1.6250 4918TIP3 H285654 11.207 2.404 3.134 -1.6604 0.3362 -0.8950 4919TIP3 OH285655 7.021 8.417 14.993 -0.3987 -0.0606 -0.4282 4919TIP3 H185656 6.948 8.355 14.987 -0.7701 0.4601 -1.6994 4919TIP3 H285657 7.096 8.363 15.018 -0.6831 -1.0719 -1.6036 4920TIP3 OH285658 10.396 3.015 3.890 -0.0553 -0.0415 0.6918 4920TIP3 H185659 10.414 2.975 3.975 0.6163 -1.2256 0.0177 4920TIP3 H285660 10.335 2.954 3.848 0.5121 -0.0602 -0.1185 4921TIP3 OH285661 11.997 4.962 12.568 -0.5562 0.2808 0.2396 4921TIP3 H185662 12.060 4.934 12.634 -0.2608 -0.3947 -0.3112 4921TIP3 H285663 11.914 4.921 12.595 0.2237 -2.7576 -1.5021 4922TIP3 OH285664 2.740 7.625 0.315 -0.6532 -0.5011 0.0613 4922TIP3 H185665 2.731 7.530 0.319 -1.8814 -0.4084 -0.0840 4922TIP3 H285666 2.651 7.658 0.322 -0.4029 0.5915 -1.3342 4923TIP3 OH285667 10.816 1.257 11.298 0.2252 -0.1651 -0.0632 4923TIP3 H185668 10.857 1.333 11.256 -1.5117 -0.5454 -2.7012 4923TIP3 H285669 10.724 1.283 11.309 0.0575 -1.1362 1.0206 4924TIP3 OH285670 3.851 1.128 13.787 0.0581 0.1184 -0.0052 4924TIP3 H185671 3.848 1.222 13.807 -1.7105 0.1227 -0.1109 4924TIP3 H285672 3.929 1.096 13.832 0.3937 1.5434 0.4736 4925TIP3 OH285673 7.949 2.951 10.947 -0.1034 0.2879 -0.2951 4925TIP3 H185674 7.886 3.010 10.905 0.4741 0.6319 -0.6980 4925TIP3 H285675 7.901 2.869 10.960 -0.8457 0.7693 0.0489 4926TIP3 OH285676 6.682 5.127 1.602 -0.5057 -0.5489 0.2719 4926TIP3 H185677 6.616 5.154 1.665 -0.4815 -1.3820 0.6673 4926TIP3 H285678 6.686 5.199 1.539 -0.1896 0.5180 1.4716 4927TIP3 OH285679 9.185 6.230 14.736 -0.5253 0.7439 -0.0635 4927TIP3 H185680 9.140 6.160 14.688 1.6623 -0.4449 -0.5107 4927TIP3 H285681 9.156 6.218 14.827 -1.2933 0.1841 -0.3690 4928TIP3 OH285682 7.113 11.042 1.351 0.3452 0.3161 0.7330 4928TIP3 H185683 7.133 10.959 1.394 -0.2631 -0.0725 0.2779 4928TIP3 H285684 7.045 11.081 1.405 -0.9902 -0.5358 -0.2611 4929TIP3 OH285685 1.825 8.003 2.156 0.0623 0.0705 0.0246 4929TIP3 H185686 1.800 8.001 2.064 0.9373 1.4999 -0.2749 4929TIP3 H285687 1.779 7.928 2.195 -1.0111 -0.0429 -1.3797 4930TIP3 OH285688 10.359 1.824 14.368 -0.0273 0.2167 -0.4657 4930TIP3 H185689 10.350 1.809 14.462 0.9859 -0.2326 -0.4267 4930TIP3 H285690 10.424 1.759 14.340 -1.4740 -0.7447 -1.7653 4931TIP3 OH285691 11.520 8.547 0.787 -0.0395 -0.0721 -0.0205 4931TIP3 H185692 11.539 8.607 0.715 -0.3756 0.0744 0.0147 4931TIP3 H285693 11.430 8.518 0.772 -0.7043 1.2481 1.2553 4932TIP3 OH285694 7.386 10.586 2.672 0.0291 -0.3017 -0.0927 4932TIP3 H185695 7.469 10.624 2.644 -0.4770 0.6929 -0.2681 4932TIP3 H285696 7.391 10.588 2.768 -1.0322 2.6763 -0.0045 4933TIP3 OH285697 8.644 9.549 5.712 0.4323 0.9989 0.5032 4933TIP3 H185698 8.689 9.604 5.649 1.3071 -0.8187 -0.5633 4933TIP3 H285699 8.707 9.535 5.782 0.2345 1.3083 0.7438 4934TIP3 OH285700 7.462 5.411 1.051 0.4359 -0.1300 0.1521 4934TIP3 H185701 7.507 5.495 1.056 1.2292 -0.4332 -1.2350 4934TIP3 H285702 7.441 5.401 0.958 -0.8942 -0.8410 0.5004 4935TIP3 OH285703 8.990 0.030 10.307 -0.3488 0.1045 -0.3549 4935TIP3 H185704 8.958 0.013 10.396 -0.6281 0.7312 -0.3321 4935TIP3 H285705 8.934 12.099 10.252 -0.2671 -0.1793 -0.1636 4936TIP3 OH285706 8.262 1.841 14.866 -0.5989 0.5776 -0.4611 4936TIP3 H185707 8.168 1.855 14.859 -0.3821 1.7906 -1.2567 4936TIP3 H285708 8.278 1.760 14.818 -1.5811 -1.2971 2.1419 4937TIP3 OH285709 10.747 12.099 4.260 -0.2039 -0.0162 -0.5733 4937TIP3 H185710 10.802 0.007 4.332 0.0235 -2.1132 0.2623 4937TIP3 H285711 10.785 12.015 4.236 -0.8786 0.1853 -2.5147 4938TIP3 OH285712 10.617 11.731 15.121 -0.2454 -0.1234 0.8540 4938TIP3 H185713 10.580 11.644 15.107 -2.1787 0.8600 -0.5543 4938TIP3 H285714 10.639 11.733 15.214 1.2011 -2.5717 0.6586 4939TIP3 OH285715 2.768 3.394 1.686 -0.9589 -0.0821 1.2812 4939TIP3 H185716 2.822 3.433 1.755 1.5653 -1.9735 0.5196 4939TIP3 H285717 2.830 3.365 1.619 -3.1584 0.0326 -0.9974 4940TIP3 OH285718 3.914 2.258 10.238 -0.1758 0.4005 0.1026 4940TIP3 H185719 3.957 2.180 10.272 0.2315 -0.0807 -1.4079 4940TIP3 H285720 3.986 2.318 10.217 -0.4823 1.1731 1.1832 4941TIP3 OH285721 0.365 5.143 10.834 -0.4412 0.0010 0.2764 4941TIP3 H185722 0.346 5.114 10.923 -2.1101 0.7463 0.2032 4941TIP3 H285723 0.282 5.179 10.802 0.3522 0.5652 -1.2675 4942TIP3 OH285724 12.117 4.391 11.461 0.0225 -0.0167 0.0770 4942TIP3 H185725 12.028 4.361 11.477 0.7093 -1.5076 1.4546 4942TIP3 H285726 0.025 4.339 11.387 0.9255 -2.2814 1.9281 4943TIP3 OH285727 9.221 3.127 4.210 0.0923 0.6526 -0.4017 4943TIP3 H185728 9.245 3.079 4.130 -0.7990 0.8810 -0.8189 4943TIP3 H285729 9.198 3.215 4.180 -0.8264 0.5709 0.0181 4944TIP3 OH285730 0.030 0.490 10.148 0.0088 -0.7641 0.3077 4944TIP3 H185731 0.119 0.519 10.168 0.2185 -0.7707 -0.5574 4944TIP3 H285732 0.039 0.396 10.129 0.1271 -0.4318 -1.4530 4945TIP3 OH285733 3.690 9.874 5.930 -0.0643 -0.3201 0.4268 4945TIP3 H185734 3.705 9.803 5.992 2.4365 0.3494 0.6766 4945TIP3 H285735 3.776 9.914 5.917 -1.2624 2.2681 -0.2039 4946TIP3 OH285736 2.247 4.202 11.023 0.2596 -0.0939 0.0612 4946TIP3 H185737 2.234 4.293 10.993 -1.4703 -0.3238 0.0295 4946TIP3 H285738 2.271 4.211 11.115 0.5349 0.4031 -0.0501 4947TIP3 OH285739 4.690 0.555 5.625 0.0407 0.0556 0.0675 4947TIP3 H185740 4.681 0.577 5.532 0.4494 -0.0219 0.0052 4947TIP3 H285741 4.603 0.568 5.662 0.1527 1.3599 -0.0672 4948TIP3 OH285742 6.458 1.409 2.442 -0.6636 -0.3192 0.0221 4948TIP3 H185743 6.379 1.411 2.387 -0.9200 -0.2062 0.3892 4948TIP3 H285744 6.424 1.391 2.530 -0.1931 -1.2359 0.0223 4949TIP3 OH285745 11.453 0.411 15.080 0.3730 -0.4950 0.1347 4949TIP3 H185746 11.479 0.403 14.988 0.8591 -2.5498 0.4119 4949TIP3 H285747 11.357 0.405 15.079 0.2771 0.7668 -0.3195 4950TIP3 OH285748 5.814 10.263 0.787 0.7991 -0.3112 -0.2042 4950TIP3 H185749 5.870 10.340 0.781 0.4001 -0.0216 -0.2911 4950TIP3 H285750 5.830 10.228 0.875 -0.2860 0.8695 0.4866 4951TIP3 OH285751 5.314 0.641 4.166 -0.1725 -0.2163 -0.0704 4951TIP3 H185752 5.341 0.564 4.217 0.4290 -1.3662 -1.9998 4951TIP3 H285753 5.218 0.638 4.168 -0.1561 -0.8989 0.0995 4952TIP3 OH285754 7.797 9.668 3.259 0.2428 -0.0682 -0.2999 4952TIP3 H185755 7.887 9.671 3.291 0.1408 -0.0252 -0.0154 4952TIP3 H285756 7.755 9.745 3.297 0.5346 0.8714 -1.8045 4953TIP3 OH285757 11.507 6.593 14.897 -0.0000 -0.4787 -0.9076 4953TIP3 H185758 11.435 6.599 14.835 -0.4458 -0.1112 -0.3678 4953TIP3 H285759 11.465 6.576 14.981 0.2565 2.6995 -0.0072 4954TIP3 OH285760 1.558 8.785 10.376 0.3756 -0.4240 0.0570 4954TIP3 H185761 1.587 8.814 10.463 0.9323 0.7857 -0.5084 4954TIP3 H285762 1.562 8.689 10.380 -1.1497 -0.4877 1.8822 4955TIP3 OH285763 11.222 7.658 14.210 0.1402 -0.8653 -0.3047 4955TIP3 H185764 11.217 7.567 14.241 -2.3560 -0.8318 -0.4037 4955TIP3 H285765 11.235 7.710 14.289 1.2580 -1.2427 -0.2132 4956TIP3 OH285766 6.302 11.904 9.614 -0.2148 -0.8030 0.4671 4956TIP3 H185767 6.367 11.951 9.562 -0.5242 -1.1512 -0.2467 4956TIP3 H285768 6.226 11.961 9.615 -0.9747 -1.7152 -1.3122 4957TIP3 OH285769 9.338 10.408 0.594 0.5043 0.4967 -0.0795 4957TIP3 H185770 9.283 10.403 0.672 0.9925 0.9246 0.3015 4957TIP3 H285771 9.276 10.419 0.522 0.0994 1.2676 0.3724 4958TIP3 OH285772 11.943 8.611 15.052 0.0181 0.2837 -0.8024 4958TIP3 H185773 11.874 8.545 15.061 1.9556 -1.7092 0.4476 4958TIP3 H285774 11.973 8.602 14.962 1.0464 -1.4623 -0.3314 4959TIP3 OH285775 11.244 2.630 14.505 -0.2270 0.2704 0.0845 4959TIP3 H185776 11.150 2.617 14.509 -0.1356 -0.2914 0.7131 4959TIP3 H285777 11.257 2.702 14.443 -1.0966 0.7158 0.4097 4960TIP3 OH285778 10.556 0.400 10.015 -0.0628 0.0900 0.4355 4960TIP3 H185779 10.468 0.429 10.037 -1.1619 -0.9309 -2.2887 4960TIP3 H285780 10.594 0.472 9.965 -0.2689 -0.4135 -0.4633 4961TIP3 OH285781 10.858 12.104 2.743 0.6561 0.0209 0.2372 4961TIP3 H185782 10.831 12.016 2.772 1.5312 -0.3370 -0.0179 4961TIP3 H285783 10.944 12.117 2.784 1.7139 -0.2955 -1.7703 4962TIP3 OH285784 8.905 7.079 11.091 -0.1005 -0.3250 0.5985 4962TIP3 H185785 8.994 7.068 11.057 -0.9920 -1.9615 -1.4629 4962TIP3 H285786 8.858 7.125 11.022 -0.8346 0.6761 1.7322 4963TIP3 OH285787 8.140 2.640 2.336 -0.1966 0.2358 -0.0472 4963TIP3 H185788 8.179 2.559 2.369 1.6247 1.3999 0.8091 4963TIP3 H285789 8.057 2.612 2.297 -0.1607 -1.8707 1.2254 4964TIP3 OH285790 11.093 0.837 13.947 -0.4229 0.3184 0.0401 4964TIP3 H185791 11.133 0.855 14.032 -1.8351 0.9222 0.6043 4964TIP3 H285792 11.162 0.856 13.883 0.7296 -0.3784 1.0440 4965TIP3 OH285793 2.957 3.225 4.791 -0.0682 0.3189 -0.1652 4965TIP3 H185794 3.047 3.252 4.774 0.6068 -0.6579 1.5372 4965TIP3 H285795 2.956 3.132 4.768 -0.5423 0.2492 0.1223 4966TIP3 OH285796 2.525 6.433 5.564 -0.3293 -0.3790 -0.0931 4966TIP3 H185797 2.453 6.380 5.598 0.6661 -0.4602 2.0398 4966TIP3 H285798 2.599 6.374 5.560 0.1221 0.1912 -0.3371 4967TIP3 OH285799 1.727 9.616 9.959 -0.4038 0.3101 0.5733 4967TIP3 H185800 1.745 9.557 10.033 0.3545 1.2168 1.1424 4967TIP3 H285801 1.654 9.670 9.989 -0.6586 0.1124 0.3145 4968TIP3 OH285802 3.937 10.338 13.735 -0.1700 -0.3322 0.1045 4968TIP3 H185803 3.958 10.311 13.646 -1.6729 -0.3075 -0.2827 4968TIP3 H285804 3.953 10.259 13.788 -0.4166 -0.7062 -0.3723 4969TIP3 OH285805 11.113 10.714 11.406 0.8141 0.2272 0.0360 4969TIP3 H185806 11.178 10.644 11.397 2.5210 1.5989 1.1602 4969TIP3 H285807 11.108 10.730 11.500 -1.3815 0.0034 0.0085 4970TIP3 OH285808 3.258 0.484 12.017 -0.1132 -1.2841 -1.0550 4970TIP3 H185809 3.345 0.444 12.018 0.7510 0.3660 1.8250 4970TIP3 H285810 3.213 0.446 12.093 -1.1205 -0.5164 -1.2444 4971TIP3 OH285811 11.488 3.658 14.898 0.2385 -0.5412 -0.0017 4971TIP3 H185812 11.486 3.736 14.954 -1.7576 -1.7707 1.7733 4971TIP3 H285813 11.580 3.645 14.878 0.9474 0.4623 2.3232 4972TIP3 OH285814 6.766 0.428 9.968 0.2820 0.2888 0.3677 4972TIP3 H185815 6.714 0.354 9.939 2.1708 -0.2693 -1.9065 4972TIP3 H285816 6.716 0.505 9.941 -1.1507 -0.0903 1.7540 4973TIP3 OH285817 11.916 4.239 0.673 0.5526 -0.4829 -0.3428 4973TIP3 H185818 11.934 4.319 0.722 0.7223 -1.6250 1.5402 4973TIP3 H285819 11.821 4.228 0.680 0.4476 -0.1507 -1.1192 4974TIP3 OH285820 2.068 8.239 6.322 -0.3322 0.0299 0.2586 4974TIP3 H185821 1.974 8.252 6.333 -0.4015 -0.5000 0.3029 4974TIP3 H285822 2.076 8.178 6.249 -0.0678 -0.8822 1.0280 4975TIP3 OH285823 0.151 2.915 4.800 0.1171 0.1278 0.2090 4975TIP3 H185824 0.215 2.972 4.842 -0.0994 -0.5833 1.5604 4975TIP3 H285825 0.066 2.946 4.832 -0.1479 0.2963 -0.6222 4976TIP3 OH285826 9.501 2.662 13.980 0.2602 0.5881 0.2039 4976TIP3 H185827 9.475 2.728 13.916 1.5408 0.0208 -0.9447 4976TIP3 H285828 9.517 2.712 14.060 0.4564 1.5757 -0.4308 4977TIP3 OH285829 9.054 8.820 9.912 0.1720 0.1298 0.0885 4977TIP3 H185830 9.092 8.763 9.980 1.4489 -0.6242 -1.2110 4977TIP3 H285831 9.124 8.830 9.848 -1.2051 0.3004 -1.4414 4978TIP3 OH285832 5.869 2.548 3.585 -0.2288 0.7416 -0.2778 4978TIP3 H185833 5.809 2.506 3.647 0.6603 -0.0506 0.0683 4978TIP3 H285834 5.953 2.505 3.601 0.3387 1.5560 -1.0331 4979TIP3 OH285835 6.743 10.127 12.594 0.0501 0.2994 0.4321 4979TIP3 H185836 6.773 10.036 12.591 -1.6352 -0.2741 -0.5124 4979TIP3 H285837 6.681 10.129 12.667 -1.1896 0.2307 -0.5813 4980TIP3 OH285838 0.367 4.611 2.844 0.5751 -0.3936 -0.1968 4980TIP3 H185839 0.302 4.592 2.911 -0.8103 -3.1431 -2.1242 4980TIP3 H285840 0.450 4.621 2.892 -0.7177 0.1390 2.0458 4981TIP3 OH285841 7.628 8.730 14.349 0.2184 -0.0831 -0.4216 4981TIP3 H185842 7.545 8.686 14.367 0.7493 -0.7136 0.5745 4981TIP3 H285843 7.633 8.799 14.416 -0.0097 0.6908 -1.1766 4982TIP3 OH285844 0.613 1.670 0.904 0.7747 -0.2115 0.0751 4982TIP3 H185845 0.651 1.593 0.861 1.3047 0.3586 -0.5059 4982TIP3 H285846 0.688 1.711 0.948 0.3647 -0.4013 0.9511 4983TIP3 OH285847 2.996 2.789 2.078 0.3034 -0.4427 0.1516 4983TIP3 H185848 2.969 2.721 2.016 -0.8126 -0.1714 0.3288 4983TIP3 H285849 2.917 2.809 2.128 0.9125 0.1637 0.8853 4984TIP3 OH285850 5.023 9.662 6.555 0.2103 0.7224 -0.3729 4984TIP3 H185851 5.002 9.568 6.553 0.4707 0.5883 1.5226 4984TIP3 H285852 4.938 9.706 6.562 0.2005 0.4122 2.3789 4985TIP3 OH285853 2.421 5.159 15.324 -0.1679 0.5295 0.1907 4985TIP3 H185854 2.402 5.088 15.262 -1.3709 0.8272 0.1952 4985TIP3 H285855 2.336 5.182 15.361 0.2219 1.8822 0.2984 4986TIP3 OH285856 6.181 9.679 3.566 -0.5401 0.2382 -0.0162 4986TIP3 H185857 6.269 9.675 3.605 -1.6517 -1.8004 2.5356 4986TIP3 H285858 6.193 9.646 3.477 1.0382 -1.6856 0.8358 4987TIP3 OH285859 2.275 9.989 5.355 0.3310 -0.2978 -0.5200 4987TIP3 H185860 2.253 9.907 5.399 0.6789 -1.1284 -1.8117 4987TIP3 H285861 2.207 9.998 5.288 1.6538 -0.8504 -2.0018 4988TIP3 OH285862 10.360 5.141 13.284 -0.3711 0.4652 0.0696 4988TIP3 H185863 10.429 5.157 13.220 2.2152 1.5684 2.8861 4988TIP3 H285864 10.282 5.123 13.232 2.2326 -2.1788 -3.3831 4989TIP3 OH285865 2.539 8.176 10.685 -0.0247 -0.0990 -0.4450 4989TIP3 H185866 2.603 8.125 10.636 -1.1586 -2.5380 0.4168 4989TIP3 H285867 2.470 8.194 10.622 0.5992 0.8254 -0.8774 4990TIP3 OH285868 6.936 8.396 11.016 -0.1786 0.1169 -0.3739 4990TIP3 H185869 6.899 8.441 10.940 1.9996 -0.2856 -1.7650 4990TIP3 H285870 6.957 8.466 11.078 0.0803 0.6776 -1.0886 4991TIP3 OH285871 6.483 0.252 9.343 0.0790 -0.0152 -0.2749 4991TIP3 H185872 6.437 0.199 9.407 -0.5760 0.6194 -0.2027 4991TIP3 H285873 6.461 0.343 9.367 1.1244 0.2854 -0.4266 4992TIP3 OH285874 9.088 6.737 9.937 0.5752 0.1713 0.5521 4992TIP3 H185875 9.017 6.693 9.982 -0.6872 1.6812 0.1335 4992TIP3 H285876 9.053 6.756 9.850 1.6254 0.5994 0.2014 4993TIP3 OH285877 9.266 10.372 9.333 -0.2791 0.2805 -0.4069 4993TIP3 H185878 9.261 10.363 9.238 -1.5077 -0.6942 -0.2712 4993TIP3 H285879 9.225 10.293 9.367 -1.0898 1.2298 0.9295 4994TIP3 OH285880 0.190 9.637 12.086 0.2024 0.2350 0.4289 4994TIP3 H185881 0.262 9.581 12.056 0.4606 0.4293 0.6786 4994TIP3 H285882 0.163 9.685 12.008 1.6244 1.5684 0.7141 4995TIP3 OH285883 8.278 4.818 14.888 0.2444 0.1235 -0.2546 4995TIP3 H185884 8.238 4.805 14.974 1.8074 -1.3149 0.3195 4995TIP3 H285885 8.205 4.835 14.829 -1.0593 -0.8872 1.0087 4996TIP3 OH285886 6.771 10.720 11.055 -0.1350 -0.1820 0.3622 4996TIP3 H185887 6.765 10.685 10.967 0.6287 -0.5312 0.4386 4996TIP3 H285888 6.771 10.644 11.112 -0.2789 0.0265 0.6450 4997TIP3 OH285889 3.717 3.231 5.114 -0.3323 0.3162 0.1747 4997TIP3 H185890 3.783 3.286 5.156 -0.4294 1.5353 -1.1797 4997TIP3 H285891 3.768 3.166 5.065 -0.1853 -0.0060 0.7522 4998TIP3 OH285892 1.569 0.319 5.770 -0.6621 0.0184 0.2289 4998TIP3 H185893 1.501 0.320 5.837 -0.9077 -1.1967 0.0295 4998TIP3 H285894 1.557 0.400 5.721 -1.6203 0.0699 0.5442 4999TIP3 OH285895 1.782 4.682 3.574 0.1593 0.2647 0.0517 4999TIP3 H185896 1.830 4.647 3.499 0.1289 -1.5901 0.8429 4999TIP3 H285897 1.848 4.694 3.642 -0.1555 -0.2052 0.4436 5000TIP3 OH285898 6.134 0.630 2.533 -0.0955 0.4466 0.3973 5000TIP3 H185899 6.113 0.556 2.590 0.7154 -0.0634 0.0468 5000TIP3 H285900 6.214 0.667 2.570 0.7017 -0.1772 -0.6648 5001TIP3 OH285901 2.551 3.709 0.467 0.2539 -0.2656 -0.3193 5001TIP3 H185902 2.500 3.631 0.445 0.9852 -0.6799 -0.5951 5001TIP3 H285903 2.640 3.689 0.436 0.8961 -0.1035 1.3167 5002TIP3 OH285904 2.905 6.941 1.162 0.0597 -0.6167 0.4135 5002TIP3 H185905 2.935 6.901 1.080 0.2825 -1.7299 1.0091 5002TIP3 H285906 2.811 6.953 1.150 0.3201 0.6915 -0.5786 5003TIP3 OH285907 9.514 10.130 3.000 -0.3529 0.5200 0.4162 5003TIP3 H185908 9.461 10.065 2.955 0.0575 -0.5062 1.3584 5003TIP3 H285909 9.451 10.188 3.042 -0.7337 -0.0759 0.6749 5004TIP3 OH285910 2.436 6.945 12.816 -0.1724 -0.4311 0.8176 5004TIP3 H185911 2.527 6.973 12.826 0.2841 -1.7139 0.3932 5004TIP3 H285912 2.388 7.026 12.797 1.3278 -0.0845 -1.9797 5005TIP3 OH285913 0.439 11.864 9.899 -0.6391 0.7104 -0.1033 5005TIP3 H185914 0.444 11.861 9.804 -0.2925 -0.4029 -0.0598 5005TIP3 H285915 0.530 11.866 9.928 -0.7401 0.8044 0.2191 5006TIP3 OH285916 5.319 11.446 4.399 -0.3897 -0.0537 -0.0209 5006TIP3 H185917 5.394 11.412 4.350 -0.0800 -1.2304 1.1809 5006TIP3 H285918 5.358 11.495 4.471 -0.8278 3.4253 -1.9387 5007TIP3 OH285919 4.596 11.055 1.233 -0.4965 0.0413 0.3742 5007TIP3 H185920 4.678 11.036 1.187 -0.3755 0.3760 0.4491 5007TIP3 H285921 4.581 11.149 1.217 -1.1740 -0.1425 -0.1412 5008TIP3 OH285922 3.365 1.850 4.226 0.1080 0.4741 -0.1195 5008TIP3 H185923 3.328 1.906 4.158 0.7536 0.3271 -0.5963 5008TIP3 H285924 3.393 1.910 4.295 0.7617 0.7429 -0.6110 5009TIP3 OH285925 2.578 5.884 13.569 -0.3413 0.0333 -0.0064 5009TIP3 H185926 2.647 5.905 13.632 -0.6396 -1.4056 0.8553 5009TIP3 H285927 2.498 5.921 13.607 -0.3420 0.0878 -0.0623 5010TIP3 OH285928 8.768 5.719 2.663 0.2873 0.3200 0.5200 5010TIP3 H185929 8.770 5.705 2.758 -0.8925 1.3545 0.7221 5010TIP3 H285930 8.836 5.661 2.629 -1.3814 -2.5438 1.6966 5011TIP3 OH285931 6.398 9.286 15.341 0.5566 0.2776 0.8721 5011TIP3 H185932 6.479 9.236 15.350 0.5069 -0.1914 -0.8686 5011TIP3 H285933 6.332 9.232 15.384 0.3852 -1.5885 -1.5012 5012TIP3 OH285934 7.267 10.347 13.851 0.4570 0.6048 -0.0594 5012TIP3 H185935 7.353 10.380 13.826 0.7628 -1.4499 -2.0101 5012TIP3 H285936 7.276 10.252 13.849 -1.8920 0.3256 -0.4816 5013TIP3 OH285937 1.676 2.444 13.867 -0.6608 0.3904 -0.1554 5013TIP3 H185938 1.636 2.490 13.941 1.3464 0.5841 0.8731 5013TIP3 H285939 1.631 2.359 13.866 -1.2953 0.6937 0.7617 5014TIP3 OH285940 8.252 11.170 11.983 0.1842 0.1531 -0.1241 5014TIP3 H185941 8.308 11.112 12.035 1.6749 0.3298 -1.4422 5014TIP3 H285942 8.194 11.211 12.047 0.5178 -1.1888 1.1118 5015TIP3 OH285943 0.885 2.112 0.540 0.0173 -0.0404 0.4012 5015TIP3 H185944 0.965 2.164 0.532 -0.8337 1.3433 0.5656 5015TIP3 H285945 0.914 2.030 0.578 1.3156 0.5836 0.8292 5016TIP3 OH285946 0.954 6.015 11.457 -0.0823 0.7339 -0.1284 5016TIP3 H185947 1.034 6.041 11.412 0.3239 -0.6893 -0.2514 5016TIP3 H285948 0.951 6.072 11.534 2.3152 -0.7063 1.1629 5017TIP3 OH285949 6.987 2.842 14.387 -0.0185 0.1687 -0.1791 5017TIP3 H185950 7.008 2.880 14.301 1.2908 -1.0459 -0.4302 5017TIP3 H285951 7.046 2.887 14.448 0.1242 -0.0327 -0.1666 5018TIP3 OH285952 2.060 8.115 14.242 0.1441 0.7025 -0.1865 5018TIP3 H185953 1.971 8.080 14.253 0.1601 0.4072 -0.9044 5018TIP3 H285954 2.079 8.100 14.149 0.8619 0.9605 -0.0813 5019TIP3 OH285955 0.408 4.159 14.673 -0.3991 0.1002 0.1583 5019TIP3 H185956 0.340 4.183 14.610 0.3834 0.2188 -0.6709 5019TIP3 H285957 0.407 4.228 14.739 0.4126 1.3171 -1.0592 5020TIP3 OH285958 1.811 0.730 5.795 0.3730 -0.7227 0.6879 5020TIP3 H185959 1.836 0.637 5.793 1.8534 -0.3519 -0.9230 5020TIP3 H285960 1.871 0.771 5.733 -0.8822 1.1759 0.6826 5021TIP3 OH285961 3.214 10.345 3.230 -0.0645 0.7400 0.0678 5021TIP3 H185962 3.270 10.348 3.153 -1.1557 1.4788 -0.7288 5021TIP3 H285963 3.144 10.284 3.207 0.8764 -0.9298 1.4129 5022TIP3 OH285964 3.421 9.772 5.870 -0.2618 -0.1185 0.1277 5022TIP3 H185965 3.498 9.796 5.922 0.1893 -0.2931 -0.4513 5022TIP3 H285966 3.349 9.770 5.933 0.3023 -0.4708 0.7687 5023TIP3 OH285967 4.373 4.557 13.984 -0.1362 -0.2404 -0.3118 5023TIP3 H185968 4.420 4.598 14.056 0.2854 -0.1888 -0.6073 5023TIP3 H285969 4.281 4.558 14.011 -0.4518 2.6457 -1.0944 5024TIP3 OH285970 6.020 0.686 1.321 0.7220 0.2471 -0.0529 5024TIP3 H185971 6.085 0.752 1.344 -0.8003 1.5515 0.7859 5024TIP3 H285972 6.033 0.670 1.228 2.3369 0.3135 0.1316 5025TIP3 OH285973 8.987 8.917 1.628 0.7817 -0.3109 -0.1024 5025TIP3 H185974 9.061 8.959 1.584 1.3543 -0.9746 0.2080 5025TIP3 H285975 8.910 8.967 1.600 1.7003 3.0808 2.7560 5026TIP3 OH285976 7.242 3.202 14.631 0.4477 -0.0472 0.1875 5026TIP3 H185977 7.185 3.276 14.652 1.9026 1.2267 -0.1396 5026TIP3 H285978 7.246 3.151 14.712 1.0208 1.3685 1.0975 5027TIP3 OH285979 5.974 0.024 4.066 -0.6066 -0.1765 0.1494 5027TIP3 H185980 5.997 12.055 4.055 1.4680 0.3322 -0.2275 5027TIP3 H285981 6.055 0.065 4.097 -1.5759 1.4772 0.6099 5028TIP3 OH285982 0.354 3.093 4.846 0.2701 0.3341 -0.0611 5028TIP3 H185983 0.402 3.013 4.869 -1.1690 -0.1241 1.5703 5028TIP3 H285984 0.393 3.121 4.763 2.3280 -0.7971 0.4558 5029TIP3 OH285985 10.090 10.655 11.442 0.5611 0.7922 -0.5432 5029TIP3 H185986 10.075 10.580 11.500 1.8874 0.9569 0.0499 5029TIP3 H285987 10.005 10.671 11.401 0.1318 -0.7221 -0.3127 5030TIP3 OH285988 7.960 11.660 15.102 -0.3447 -0.4642 -0.0331 5030TIP3 H185989 7.966 11.580 15.154 -0.9207 -1.4912 -1.4545 5030TIP3 H285990 7.873 11.656 15.062 -0.7814 1.3977 0.6309 5031TIP3 OH285991 3.952 1.814 12.016 -0.1649 0.1384 0.0123 5031TIP3 H185992 4.009 1.891 12.020 -0.6692 0.7404 -2.3984 5031TIP3 H285993 3.892 1.824 12.090 0.7732 1.2175 0.6587 5032TIP3 OH285994 3.465 0.010 1.270 0.0391 -0.4859 0.3395 5032TIP3 H185995 3.506 0.055 1.344 1.7138 -0.7501 -0.3808 5032TIP3 H285996 3.447 0.079 1.206 0.9535 -0.5910 -0.0371 5033TIP3 OH285997 6.542 4.399 0.166 0.3798 0.2664 0.0506 5033TIP3 H185998 6.589 4.348 0.100 1.5865 0.0338 1.0479 5033TIP3 H285999 6.456 4.414 0.128 -0.5817 -3.7033 0.2561 5034TIP3 OH286000 6.042 11.092 3.263 -0.3763 0.2563 0.6329 5034TIP3 H186001 6.061 11.181 3.295 0.4740 -0.4337 2.1482 5034TIP3 H286002 5.948 11.094 3.243 -0.3004 1.5851 0.3343 5035TIP3 OH286003 11.978 7.427 5.378 0.3314 -0.0551 -0.4092 5035TIP3 H186004 12.073 7.432 5.374 0.3402 0.8412 0.4127 5035TIP3 H286005 11.957 7.337 5.355 1.4228 -0.4176 -0.0350 5036TIP3 OH286006 8.767 10.200 12.551 -0.4232 -0.6920 -0.2650 5036TIP3 H186007 8.697 10.264 12.564 0.0403 -0.3729 0.7326 5036TIP3 H286008 8.738 10.148 12.476 -2.1833 -1.2006 0.7176 5037TIP3 OH286009 10.642 4.789 3.708 -0.1386 -0.1196 -0.6827 5037TIP3 H186010 10.625 4.877 3.740 1.2122 -0.2113 0.3882 5037TIP3 H286011 10.556 4.746 3.709 -0.3176 0.1603 2.0773 5038TIP3 OH286012 11.238 9.001 12.963 -0.0151 -0.0220 0.3220 5038TIP3 H186013 11.238 9.010 12.868 -1.2686 1.4344 0.4368 5038TIP3 H286014 11.189 9.076 12.995 -0.2814 -0.8955 2.0903 5039TIP3 OH286015 11.440 2.614 11.019 0.1216 -0.4291 0.6190 5039TIP3 H186016 11.364 2.651 11.064 -0.6868 -1.6400 0.2827 5039TIP3 H286017 11.419 2.521 11.008 1.0965 -0.5312 -0.6047 5040TIP3 OH286018 8.489 4.162 3.344 0.6586 -0.0225 -0.0153 5040TIP3 H186019 8.501 4.088 3.404 -2.5918 0.9486 2.1150 5040TIP3 H286020 8.403 4.147 3.303 1.1169 1.2637 -1.5733 5041TIP3 OH286021 1.594 9.819 1.137 -0.6227 0.0884 -0.1217 5041TIP3 H186022 1.512 9.863 1.159 -1.2034 -0.6310 -0.7689 5041TIP3 H286023 1.590 9.808 1.041 0.4089 0.3922 -0.2059 5042TIP3 OH286024 6.385 8.553 14.931 -0.0599 -0.4520 -0.0296 5042TIP3 H186025 6.297 8.589 14.918 0.7186 1.1601 -1.1382 5042TIP3 H286026 6.370 8.466 14.968 -2.1274 -0.3792 -0.5930 5043TIP3 OH286027 11.738 9.844 13.873 -0.4741 0.2032 -0.3614 5043TIP3 H186028 11.658 9.893 13.888 -0.2113 0.4288 0.2953 5043TIP3 H286029 11.803 9.910 13.849 0.5149 0.5381 2.8705 5044TIP3 OH286030 8.585 12.059 4.671 0.2906 0.6462 0.3931 5044TIP3 H186031 8.666 12.110 4.666 0.0259 1.0613 0.2549 5044TIP3 H286032 8.601 11.981 4.618 -0.4333 2.1417 -2.2094 5045TIP3 OH286033 8.458 8.371 0.001 0.1411 0.1316 0.0899 5045TIP3 H186034 8.422 8.405 15.380 -0.0541 0.8629 0.4690 5045TIP3 H286035 8.415 8.424 0.069 -0.0667 -0.7915 0.6923 5046TIP3 OH286036 7.568 3.676 3.263 0.1874 0.3217 0.2640 5046TIP3 H186037 7.659 3.692 3.237 0.0063 1.1943 0.1660 5046TIP3 H286038 7.569 3.587 3.298 0.8177 -0.1751 -0.9496 5047TIP3 OH286039 8.249 8.112 0.629 0.1682 -0.0295 -0.4286 5047TIP3 H186040 8.278 8.198 0.657 -0.6448 0.3056 -0.5956 5047TIP3 H286041 8.284 8.103 0.540 2.1663 -0.8183 0.3673 5048TIP3 OH286042 7.669 5.690 0.797 0.2016 0.0041 0.5574 5048TIP3 H186043 7.744 5.634 0.780 0.9015 1.2058 -0.5119 5048TIP3 H286044 7.616 5.684 0.718 -1.3541 -1.5542 1.6509 5049TIP3 OH286045 6.658 2.296 1.684 0.1852 -0.3474 -0.1835 5049TIP3 H186046 6.607 2.236 1.630 0.4672 0.2245 -1.1225 5049TIP3 H286047 6.742 2.251 1.696 0.1463 -0.4510 -0.2907 5050TIP3 OH286048 1.732 11.399 13.376 -0.0496 0.1384 -0.4063 5050TIP3 H186049 1.817 11.408 13.419 0.3791 0.5375 -1.3189 5050TIP3 H286050 1.695 11.487 13.378 0.3196 0.3391 -1.5269 5051TIP3 OH286051 10.226 0.439 4.332 0.3425 0.2975 -0.5679 5051TIP3 H186052 10.207 0.484 4.415 -1.4388 1.0562 -1.3248 5051TIP3 H286053 10.151 0.379 4.321 -0.2802 1.3542 -2.3756 5052TIP3 OH286054 8.369 8.886 2.246 -0.4065 0.3360 -0.1163 5052TIP3 H186055 8.290 8.835 2.231 -0.5756 0.6176 -0.1997 5052TIP3 H286056 8.408 8.895 2.159 0.2874 -0.7128 0.0792 5053TIP3 OH286057 5.940 1.101 3.631 -0.0280 -0.2144 0.2762 5053TIP3 H186058 5.884 1.128 3.558 -2.6089 -0.4208 2.0492 5053TIP3 H286059 5.989 1.026 3.597 -0.0825 0.5511 -1.6405 5054TIP3 OH286060 6.558 11.505 12.365 -0.0999 0.0135 0.4490 5054TIP3 H186061 6.520 11.425 12.400 -0.9335 -1.0083 -2.5084 5054TIP3 H286062 6.530 11.573 12.426 -2.4234 -1.4311 1.1420 5055TIP3 OH286063 0.054 1.865 13.697 -0.6256 -0.3634 0.3847 5055TIP3 H186064 0.065 1.793 13.760 -0.7817 -0.6859 0.0480 5055TIP3 H286065 0.029 1.821 13.616 -1.6798 0.1456 0.4241 5056TIP3 OH286066 0.439 0.361 11.031 0.6816 0.6346 0.6116 5056TIP3 H186067 0.362 0.320 10.991 0.6352 -0.4578 1.7660 5056TIP3 H286068 0.416 0.454 11.038 0.7012 0.8837 -1.8496 5057TIP3 OH286069 5.509 10.617 11.155 0.7122 -0.4457 -0.4182 5057TIP3 H186070 5.428 10.585 11.115 0.1415 -0.5343 0.7383 5057TIP3 H286071 5.579 10.568 11.112 -0.0197 -1.9822 0.0594 5058TIP3 OH286072 11.324 6.604 13.336 0.4200 -0.1114 0.7873 5058TIP3 H186073 11.387 6.676 13.328 1.9019 -1.5285 -1.0718 5058TIP3 H286074 11.241 6.648 13.353 1.3060 2.0287 0.0047 5059TIP3 OH286075 3.774 8.435 14.981 0.1287 0.5160 0.2200 5059TIP3 H186076 3.839 8.447 15.050 0.9293 -1.7695 -0.0626 5059TIP3 H286077 3.826 8.428 14.901 -0.7622 2.7516 -0.6440 5060TIP3 OH286078 5.441 9.228 11.020 0.0377 -0.1703 -0.1641 5060TIP3 H186079 5.402 9.239 10.933 2.5445 -1.9293 -1.6436 5060TIP3 H286080 5.418 9.309 11.066 0.4970 1.9349 -3.2465 5061TIP3 OH286081 6.068 0.525 3.934 -0.4391 -0.0219 -0.2506 5061TIP3 H186082 6.100 0.492 3.850 -1.1057 -1.3032 -0.0207 5061TIP3 H286083 5.975 0.544 3.919 -0.3856 0.4783 0.0046 5062TIP3 OH286084 9.214 0.730 15.011 0.9721 -0.4577 0.4825 5062TIP3 H186085 9.221 0.647 15.058 1.3105 -1.0752 -0.6193 5062TIP3 H286086 9.137 0.719 14.954 0.9207 0.0510 0.4449 5063TIP3 OH286087 1.293 9.548 1.499 0.1378 0.4926 -0.5382 5063TIP3 H186088 1.371 9.493 1.489 1.0155 1.5908 -0.0437 5063TIP3 H286089 1.220 9.491 1.478 0.8129 -1.5414 2.1589 5064TIP3 OH286090 8.755 9.409 0.990 -0.1919 0.3415 -0.0021 5064TIP3 H186091 8.738 9.410 1.084 -0.5311 1.6283 -0.0539 5064TIP3 H286092 8.847 9.383 0.983 -0.1442 0.3043 0.6911 5065TIP3 OH286093 11.461 6.392 11.995 -0.6712 -0.1619 0.1835 5065TIP3 H186094 11.463 6.308 12.041 -2.5398 -0.7919 -0.7857 5065TIP3 H286095 11.526 6.445 12.040 -0.1742 -1.7828 1.4866 5066TIP3 OH286096 9.991 9.092 3.475 -0.1739 0.3427 0.2153 5066TIP3 H186097 10.001 9.175 3.427 1.4060 0.7219 1.1355 5066TIP3 H286098 10.025 9.111 3.563 -1.5755 -0.7664 1.0461 5067TIP3 OH286099 8.732 3.918 4.592 -0.0424 0.2479 0.3485 5067TIP3 H186100 8.756 3.925 4.499 2.2400 0.7048 0.9068 5067TIP3 H286101 8.679 3.995 4.609 1.1656 1.2186 -0.1479 5068TIP3 OH286102 9.489 0.489 1.532 -0.0008 -0.3386 0.0416 5068TIP3 H186103 9.579 0.513 1.553 -0.9551 2.4977 1.2824 5068TIP3 H286104 9.470 0.537 1.451 -0.9897 0.6497 0.8479 5069TIP3 OH286105 6.753 3.385 9.233 -0.0822 0.0294 -0.4131 5069TIP3 H186106 6.792 3.298 9.238 -0.3165 -0.0240 0.6356 5069TIP3 H286107 6.690 3.379 9.161 -0.4330 -0.8134 -0.0505 5070TIP3 OH286108 5.367 2.406 4.931 -0.3630 -0.8199 -0.4384 5070TIP3 H186109 5.334 2.422 4.843 0.1295 0.2942 -0.4359 5070TIP3 H286110 5.462 2.405 4.922 -0.3290 -2.9170 -0.2641 5071TIP3 OH286111 9.210 4.308 14.297 -0.0058 0.0730 0.4627 5071TIP3 H186112 9.224 4.307 14.392 0.4624 -0.9004 0.3970 5071TIP3 H286113 9.203 4.401 14.275 -1.0512 0.2948 1.5719 5072TIP3 OH286114 5.245 3.746 11.976 -0.2457 0.3779 -0.1880 5072TIP3 H186115 5.327 3.696 11.978 0.9462 2.1208 -1.6848 5072TIP3 H286116 5.184 3.689 11.930 0.4187 -0.5298 0.0105 5073TIP3 OH286117 0.538 7.114 4.909 0.0512 0.2995 -0.1662 5073TIP3 H186118 0.581 7.082 4.988 0.0801 2.1451 0.6272 5073TIP3 H286119 0.445 7.113 4.931 0.0341 0.4950 -0.2284 5074TIP3 OH286120 0.554 7.503 4.455 0.3880 0.1905 0.0471 5074TIP3 H186121 0.469 7.529 4.418 0.5121 0.3841 -0.1016 5074TIP3 H286122 0.600 7.586 4.470 0.0912 0.1560 1.2436 5075TIP3 OH286123 8.462 2.103 15.279 0.1784 -0.5697 0.9053 5075TIP3 H186124 8.433 2.039 15.214 -1.8409 -1.3469 2.4684 5075TIP3 H286125 8.514 2.052 15.342 0.4016 -0.2277 1.0041 5076TIP3 OH286126 6.181 0.823 12.531 0.7166 0.4263 0.2648 5076TIP3 H186127 6.221 0.859 12.610 1.0280 -1.2350 0.9002 5076TIP3 H286128 6.221 0.737 12.520 -0.1855 0.1326 -1.0446 5077TIP3 OH286129 2.153 9.145 5.154 -0.2534 0.5101 -0.3533 5077TIP3 H186130 2.160 9.160 5.249 -2.0778 0.2973 -0.1571 5077TIP3 H286131 2.232 9.095 5.132 0.5160 1.1011 0.9199 5078TIP3 OH286132 2.229 8.757 15.114 0.0938 -0.1108 0.2825 5078TIP3 H186133 2.186 8.747 15.029 1.4557 3.2269 -0.9515 5078TIP3 H286134 2.158 8.779 15.174 -0.7271 -1.3232 -0.1996 5079TIP3 OH286135 0.583 11.339 1.758 0.3857 0.6010 0.6539 5079TIP3 H186136 0.551 11.297 1.838 2.5621 -1.1930 0.6604 5079TIP3 H286137 0.654 11.395 1.787 0.3323 0.9572 0.1123 5080TIP3 OH286138 1.823 2.648 4.777 0.3873 0.2547 0.2569 5080TIP3 H186139 1.917 2.654 4.763 0.3294 -0.7110 -0.6989 5080TIP3 H286140 1.814 2.624 4.869 0.9862 1.9609 0.7934 5081TIP3 OH286141 3.356 4.671 10.219 0.2616 -0.4457 -0.3584 5081TIP3 H186142 3.444 4.683 10.255 -0.4338 1.4374 0.8532 5081TIP3 H286143 3.302 4.646 10.294 -0.4318 -0.6186 -0.9035 5082TIP3 OH286144 1.106 6.317 2.487 -0.9796 -0.5978 0.1462 5082TIP3 H186145 1.162 6.243 2.462 1.3393 1.6638 -1.9828 5082TIP3 H286146 1.035 6.316 2.423 -0.6170 -0.6689 -0.2645 5083TIP3 OH286147 11.428 7.299 14.393 0.4341 -0.0285 0.1208 5083TIP3 H186148 11.366 7.353 14.442 -0.4405 -0.5334 -0.4052 5083TIP3 H286149 11.424 7.333 14.304 0.3480 -0.5435 -0.0774 5084TIP3 OH286150 2.643 1.815 3.612 0.0719 -0.2029 0.0805 5084TIP3 H186151 2.563 1.794 3.660 0.6130 0.7028 1.4407 5084TIP3 H286152 2.698 1.737 3.621 -0.3755 -0.5590 -0.2546 5085TIP3 OH286153 11.593 5.098 0.104 0.1860 0.1090 -0.1753 5085TIP3 H186154 11.559 5.170 0.051 1.2293 -0.4097 -1.6493 5085TIP3 H286155 11.688 5.114 0.107 0.4668 -1.2925 -0.7269 5086TIP3 OH286156 3.946 0.009 11.623 -0.8974 -0.1806 -0.3221 5086TIP3 H186157 4.004 12.092 11.559 -0.7182 -0.5302 0.0610 5086TIP3 H286158 3.968 0.102 11.620 0.3297 -0.4227 0.4704 5087TIP3 OH286159 6.617 3.730 14.431 -0.3253 0.5546 -0.3227 5087TIP3 H186160 6.712 3.740 14.432 -0.0379 -1.6467 0.1768 5087TIP3 H286161 6.583 3.817 14.449 1.5740 1.5271 -1.1914 5088TIP3 OH286162 10.483 8.986 1.001 -0.0746 -0.1172 -0.7054 5088TIP3 H186163 10.551 8.990 1.068 1.1894 1.4307 -2.0274 5088TIP3 H286164 10.408 8.947 1.047 1.8163 -2.4788 0.6529 5089TIP3 OH286165 7.532 10.660 2.272 0.2274 -0.6974 -0.1197 5089TIP3 H186166 7.498 10.573 2.255 -0.3980 -1.4781 3.9882 5089TIP3 H286167 7.626 10.647 2.286 0.5872 -0.2194 -1.8679 5090TIP3 OH286168 3.332 0.727 1.784 -0.1433 -0.2036 -0.3787 5090TIP3 H186169 3.415 0.732 1.830 0.0315 -1.3362 -0.5439 5090TIP3 H286170 3.352 0.681 1.702 -0.8505 -0.1265 -0.6063 5091TIP3 OH286171 1.029 2.411 0.232 -0.2762 -0.2234 -0.0753 5091TIP3 H186172 1.056 2.383 0.319 1.1136 1.2394 -0.0070 5091TIP3 H286173 1.045 2.334 0.177 0.0347 -0.7534 0.7332 5092TIP3 OH286174 9.912 4.630 13.516 0.3393 0.6093 0.9567 5092TIP3 H186175 9.887 4.553 13.465 1.6640 0.0580 1.0904 5092TIP3 H286176 9.832 4.655 13.562 0.2703 -1.8232 2.3712 5093TIP3 OH286177 8.644 5.197 12.485 -0.2785 -0.8665 -0.3885 5093TIP3 H186178 8.567 5.157 12.527 -1.6272 0.6188 -1.3157 5093TIP3 H286179 8.608 5.271 12.436 1.7249 -0.3553 -1.1668 5094TIP3 OH286180 9.976 6.292 0.541 0.4616 -0.1944 -0.1487 5094TIP3 H186181 9.922 6.371 0.531 0.3894 -0.5296 -5.5475 5094TIP3 H286182 9.918 6.226 0.577 -0.6977 1.1639 0.5387 5095TIP3 OH286183 3.621 3.763 0.137 0.2066 -0.2377 -0.3576 5095TIP3 H186184 3.706 3.803 0.154 -1.7978 3.3687 2.5922 5095TIP3 H286185 3.605 3.705 0.211 -1.0846 1.5645 0.8652 5096TIP3 OH286186 4.809 0.943 4.336 0.0083 0.8356 -0.2372 5096TIP3 H186187 4.902 0.931 4.317 -0.4408 -0.8528 -1.5622 5096TIP3 H286188 4.783 0.862 4.379 -0.6680 1.7054 1.0716 5097TIP3 OH286189 6.788 4.150 15.039 0.0444 -0.3012 -0.1513 5097TIP3 H186190 6.832 4.203 14.972 3.0989 -2.4205 -0.0728 5097TIP3 H286191 6.753 4.075 14.991 -1.3564 0.1220 0.1618 5098TIP3 OH286192 9.801 9.441 13.261 0.0881 -0.6535 0.5065 5098TIP3 H186193 9.706 9.437 13.247 0.0282 0.6124 0.4537 5098TIP3 H286194 9.814 9.516 13.319 1.1903 0.3545 -0.9645 5099TIP3 OH286195 9.165 11.462 1.006 -0.4107 -0.2750 -0.1279 5099TIP3 H186196 9.200 11.544 1.039 1.4666 -1.0085 -0.1319 5099TIP3 H286197 9.158 11.475 0.911 1.3355 -0.5504 -0.3366 5100TIP3 OH286198 7.307 4.631 5.423 -0.0508 0.1126 -0.3145 5100TIP3 H186199 7.364 4.572 5.472 -1.2039 -0.9528 -0.2085 5100TIP3 H286200 7.358 4.654 5.345 0.3208 -1.2263 -0.4802 5101TIP3 OH286201 1.468 4.188 4.232 -0.3915 -0.5159 0.2974 5101TIP3 H186202 1.558 4.156 4.227 -0.2650 -0.2633 0.8803 5101TIP3 H286203 1.476 4.279 4.262 -0.8866 -0.8094 1.3487 5102TIP3 OH286204 9.856 9.113 4.632 0.5093 0.1184 0.0037 5102TIP3 H186205 9.914 9.062 4.689 -0.3486 0.5531 1.3009 5102TIP3 H286206 9.879 9.204 4.650 -1.7482 0.3856 1.9068 5103TIP3 OH286207 4.280 10.245 2.991 0.5450 -0.1864 -0.1907 5103TIP3 H186208 4.373 10.256 2.974 0.2092 2.1878 -0.8193 5103TIP3 H286209 4.268 10.278 3.080 0.3589 -0.9234 0.0648 5104TIP3 OH286210 3.673 1.499 11.714 -0.0228 0.2281 0.5356 5104TIP3 H186211 3.741 1.559 11.684 -0.4177 0.6887 0.5369 5104TIP3 H286212 3.598 1.517 11.657 -0.0412 -0.5070 0.3128 5105TIP3 OH286213 9.468 5.433 14.268 0.0323 0.3238 -0.0182 5105TIP3 H186214 9.414 5.357 14.247 0.0327 0.2727 0.1620 5105TIP3 H286215 9.444 5.454 14.358 -2.0091 2.2177 -0.8972 5106TIP3 OH286216 0.977 7.326 12.436 0.0776 -0.2010 0.1112 5106TIP3 H186217 0.911 7.283 12.382 -0.1633 1.0376 -0.6143 5106TIP3 H286218 0.943 7.318 12.526 0.8883 -2.9960 0.2692 5107TIP3 OH286219 8.421 1.491 9.883 -0.0853 0.0664 0.2232 5107TIP3 H186220 8.483 1.535 9.942 0.0137 -0.6026 0.6237 5107TIP3 H286221 8.408 1.405 9.922 0.5677 -0.6745 -1.1312 5108TIP3 OH286222 2.097 10.881 2.834 -0.7647 0.0653 -0.0425 5108TIP3 H186223 2.189 10.904 2.847 -0.7709 -0.4104 0.9106 5108TIP3 H286224 2.099 10.813 2.767 -0.5078 0.7178 -0.7131 5109TIP3 OH286225 11.997 0.184 1.027 0.0908 -0.6119 -0.5978 5109TIP3 H186226 12.007 0.263 1.080 -0.4332 -1.5374 0.9527 5109TIP3 H286227 11.905 0.185 0.999 0.2766 -0.3062 -1.2215 5110TIP3 OH286228 10.845 0.786 10.221 0.4104 0.1795 -0.1484 5110TIP3 H186229 10.821 0.879 10.225 1.0592 0.3145 1.2092 5110TIP3 H286230 10.807 0.755 10.139 -0.5521 1.4373 -0.2105 5111TIP3 OH286231 1.824 5.300 5.267 -0.2082 -0.0572 0.0991 5111TIP3 H186232 1.785 5.270 5.350 0.1621 0.5733 0.5160 5111TIP3 H286233 1.908 5.255 5.262 -0.6263 -0.7990 -0.3987 5112TIP3 OH286234 3.633 6.737 14.146 0.8834 0.0055 0.4974 5112TIP3 H186235 3.626 6.647 14.177 2.2255 -0.1517 0.4038 5112TIP3 H286236 3.721 6.764 14.171 0.5738 1.2332 0.3492 5113TIP3 OH286237 0.085 5.166 15.344 -0.0797 0.4311 -0.1580 5113TIP3 H186238 12.120 5.131 15.332 -0.1626 0.3875 0.5602 5113TIP3 H286239 0.122 5.116 15.416 -0.4935 2.2954 1.4451 5114TIP3 OH286240 3.362 12.052 9.838 0.9291 -0.4779 -0.2137 5114TIP3 H186241 3.366 11.974 9.783 1.2230 -1.5604 1.2891 5114TIP3 H286242 3.302 12.028 9.909 -0.4831 1.3329 -0.6922 5115TIP3 OH286243 11.388 7.856 10.568 0.1892 -0.1228 0.3305 5115TIP3 H186244 11.319 7.905 10.612 -1.4123 0.1137 -2.2464 5115TIP3 H286245 11.432 7.808 10.639 -1.6389 0.8453 2.2404 5116TIP3 OH286246 1.796 6.390 10.396 0.1765 0.0721 0.0016 5116TIP3 H186247 1.886 6.359 10.393 0.5695 1.2136 -0.7478 5116TIP3 H286248 1.776 6.397 10.489 1.0827 0.4056 0.1834 5117TIP3 OH286249 7.894 0.486 1.387 0.3387 -0.3297 -0.0181 5117TIP3 H186250 7.809 0.497 1.430 0.5094 0.0556 0.2344 5117TIP3 H286251 7.941 0.567 1.409 0.5630 -0.2954 -0.6236 5118TIP3 OH286252 6.091 7.061 13.618 0.6553 0.0579 -0.3560 5118TIP3 H186253 6.093 7.090 13.527 1.0324 -0.1764 -0.4259 5118TIP3 H286254 6.088 6.965 13.613 -1.2772 0.0595 -0.1344 5119TIP3 OH286255 9.498 7.635 12.838 -0.0308 0.8120 -0.1945 5119TIP3 H186256 9.459 7.635 12.750 0.5758 -1.1057 -0.5187 5119TIP3 H286257 9.484 7.546 12.869 0.9981 1.0831 1.0978 5120TIP3 OH286258 10.684 2.741 0.896 0.2470 -0.2465 0.0923 5120TIP3 H186259 10.747 2.781 0.836 -0.2567 -0.0484 -0.3027 5120TIP3 H286260 10.735 2.674 0.942 1.0452 0.6845 0.6128 5121TIP3 OH286261 9.961 8.171 13.676 -0.0092 0.4095 0.2080 5121TIP3 H186262 9.875 8.195 13.641 0.1631 -0.4896 -0.8750 5121TIP3 H286263 9.996 8.109 13.613 0.9208 -0.1838 1.2784 5122TIP3 OH286264 4.227 11.632 3.515 -0.9660 -0.0081 -0.1974 5122TIP3 H186265 4.133 11.644 3.526 -0.9296 0.8596 -0.7630 5122TIP3 H286266 4.252 11.571 3.585 -1.8730 0.0801 0.2127 5123TIP3 OH286267 11.665 10.535 14.336 0.3615 0.5855 -0.2492 5123TIP3 H186268 11.570 10.520 14.339 0.4084 0.4204 0.6816 5123TIP3 H286269 11.704 10.448 14.345 0.6020 0.7794 0.6768 5124TIP3 OH286270 8.919 9.962 2.624 -0.2065 0.7463 0.2376 5124TIP3 H186271 8.973 9.936 2.699 0.1716 -2.4433 -1.0047 5124TIP3 H286272 8.979 9.959 2.549 -1.5077 -0.4553 -0.8101 5125TIP3 OH286273 8.493 10.177 14.562 -0.0920 -0.3214 0.1214 5125TIP3 H186274 8.577 10.135 14.574 -0.7413 -1.3325 1.3054 5125TIP3 H286275 8.459 10.140 14.480 0.5818 0.0642 -0.3404 5126TIP3 OH286276 8.513 10.852 3.755 -0.1679 -0.0479 0.3615 5126TIP3 H186277 8.485 10.806 3.676 -1.2151 0.1582 0.6067 5126TIP3 H286278 8.470 10.937 3.750 -2.1758 -0.8679 2.2864 5127TIP3 OH286279 6.012 3.599 2.462 0.2042 1.2924 -0.4255 5127TIP3 H186280 5.946 3.533 2.484 -0.5377 1.5472 -1.7901 5127TIP3 H286281 6.089 3.574 2.514 1.0264 -2.4685 -3.0046 5128TIP3 OH286282 1.258 3.005 4.008 -0.2823 0.5300 0.3321 5128TIP3 H186283 1.273 3.058 3.930 0.6659 -0.8419 -0.4634 5128TIP3 H286284 1.250 3.068 4.079 -0.9922 1.8014 -0.8356 5129TIP3 OH286285 8.635 4.713 4.234 -0.2364 -0.4616 0.2474 5129TIP3 H186286 8.556 4.734 4.284 0.4093 0.8792 0.7479 5129TIP3 H286287 8.696 4.679 4.299 0.3312 0.5333 0.2494 5130TIP3 OH286288 1.623 11.470 2.205 0.1791 0.5672 0.7443 5130TIP3 H186289 1.685 11.541 2.221 -0.9764 2.0798 -1.0261 5130TIP3 H286290 1.671 11.406 2.152 0.9087 0.5398 1.4335 5131TIP3 OH286291 3.171 3.626 12.646 -0.0375 0.0034 -0.5515 5131TIP3 H186292 3.151 3.533 12.658 -1.8975 0.4326 0.0728 5131TIP3 H286293 3.121 3.651 12.569 0.2780 0.5332 -0.5870 5132TIP3 OH286294 6.408 6.483 12.505 0.0432 0.1144 0.1454 5132TIP3 H186295 6.404 6.571 12.541 -0.0669 0.1373 0.0786 5132TIP3 H286296 6.335 6.436 12.547 -1.8635 0.8917 -2.0508 5133TIP3 OH286297 2.014 8.245 11.698 -0.1226 -0.0070 -0.2603 5133TIP3 H186298 2.074 8.294 11.640 0.2501 0.3278 0.3924 5133TIP3 H286299 2.063 8.236 11.780 -0.0551 -1.7754 -0.4568 5134TIP3 OH286300 0.605 9.679 11.603 0.2550 -0.2304 -0.6772 5134TIP3 H186301 0.647 9.762 11.581 -0.0208 -0.5894 -2.7217 5134TIP3 H286302 0.641 9.657 11.689 -0.6808 2.6450 0.5981 5135TIP3 OH286303 5.308 4.428 12.097 0.1151 0.2265 0.3282 5135TIP3 H186304 5.349 4.479 12.026 0.2383 1.7702 1.4607 5135TIP3 H286305 5.309 4.338 12.065 2.9572 0.4182 -0.3755 5136TIP3 OH286306 2.759 2.047 14.983 -0.2887 -0.0314 0.5154 5136TIP3 H186307 2.719 2.132 15.001 -1.9281 -0.8959 1.2122 5136TIP3 H286308 2.689 1.997 14.941 1.2340 -0.4569 -1.6332 5137TIP3 OH286309 1.418 10.191 0.666 -0.1899 -0.5242 0.1799 5137TIP3 H186310 1.418 10.168 0.758 0.6390 -1.6612 -0.0856 5137TIP3 H286311 1.361 10.126 0.624 1.4592 -1.6460 -0.4458 5138TIP3 OH286312 1.030 11.244 11.905 0.8240 0.4743 -0.1403 5138TIP3 H186313 1.097 11.252 11.972 1.4532 1.9191 -0.8822 5138TIP3 H286314 1.068 11.286 11.828 0.4737 -1.9027 -1.7032 5139TIP3 OH286315 1.430 1.273 14.547 0.1395 0.5260 0.1439 5139TIP3 H186316 1.525 1.289 14.547 0.5461 -1.5474 -0.2072 5139TIP3 H286317 1.407 1.267 14.640 0.6216 -0.1746 0.2317 5140TIP3 OH286318 2.802 11.757 0.816 0.4715 -0.2199 0.0428 5140TIP3 H186319 2.783 11.835 0.764 -2.5193 1.3504 3.0552 5140TIP3 H286320 2.737 11.693 0.787 0.7603 -0.4177 -0.1716 5141TIP3 OH286321 6.291 9.183 12.661 -0.5264 -0.2330 0.0437 5141TIP3 H186322 6.208 9.218 12.694 -0.6626 0.0645 -0.5959 5141TIP3 H286323 6.266 9.100 12.619 -0.7936 0.7206 -1.7331 5142TIP3 OH286324 8.119 9.021 2.229 -0.1063 -0.4156 0.2164 5142TIP3 H186325 8.156 9.092 2.281 -0.8798 -0.7605 1.2838 5142TIP3 H286326 8.116 9.055 2.140 -2.3929 1.7072 0.9928 5143TIP3 OH286327 1.402 0.179 1.150 -0.8297 -0.2316 -0.6088 5143TIP3 H186328 1.321 0.142 1.114 -0.6290 -1.3680 0.0633 5143TIP3 H286329 1.446 0.105 1.192 0.7960 0.2556 -1.3673 5144TIP3 OH286330 0.696 11.990 10.813 0.0157 0.0787 -0.4957 5144TIP3 H186331 0.662 12.076 10.838 -0.2792 0.5852 -2.4326 5144TIP3 H286332 0.777 11.980 10.862 -0.3731 1.0863 0.3819 5145TIP3 OH286333 4.729 1.706 14.040 -0.0798 -0.0798 0.1286 5145TIP3 H186334 4.662 1.713 13.971 -0.6859 1.1735 0.8066 5145TIP3 H286335 4.730 1.613 14.063 -1.3240 -0.1874 -0.1677 5146TIP3 OH286336 11.768 6.627 14.147 0.3709 -0.3666 0.0986 5146TIP3 H186337 11.693 6.686 14.143 -0.7818 -1.7941 -0.0224 5146TIP3 H286338 11.793 6.626 14.239 0.7117 0.6673 0.0255 5147TIP3 OH286339 6.550 2.374 2.950 -0.1642 0.0402 -0.6970 5147TIP3 H186340 6.605 2.447 2.981 -0.2821 -0.3668 0.5140 5147TIP3 H286341 6.541 2.390 2.856 3.3336 -0.7216 -1.2885 5148TIP3 OH286342 6.704 8.393 13.279 -0.0471 -0.0401 -0.2193 5148TIP3 H186343 6.748 8.420 13.198 0.3182 -2.1704 -0.7938 5148TIP3 H286344 6.772 8.348 13.330 -0.9715 -1.3519 -0.0987 5149TIP3 OH286345 11.184 11.139 2.714 0.3724 0.0088 -0.3822 5149TIP3 H186346 11.277 11.154 2.699 1.1717 -2.8632 1.0135 5149TIP3 H286347 11.166 11.053 2.676 -1.5646 0.2142 -0.0850 5150TIP3 OH286348 7.164 1.009 3.745 -0.4338 -0.0983 0.1739 5150TIP3 H186349 7.104 0.997 3.818 -1.0862 1.5742 -0.0386 5150TIP3 H286350 7.189 0.921 3.719 -0.9264 -0.7482 1.8020 5151TIP3 OH286351 2.218 2.835 2.556 0.7151 0.1679 -0.0623 5151TIP3 H186352 2.251 2.870 2.639 -2.9311 1.5232 1.0267 5151TIP3 H286353 2.138 2.787 2.581 -1.1041 1.5037 -2.8197 5152TIP3 OH286354 6.825 8.875 1.397 0.8543 -0.6310 -0.0622 5152TIP3 H186355 6.846 8.813 1.327 -0.8215 0.9526 -2.0891 5152TIP3 H286356 6.910 8.908 1.426 1.6025 -1.3516 -1.3631 5153TIP3 OH286357 10.737 3.516 13.870 0.7330 -0.4777 -0.0302 5153TIP3 H186358 10.689 3.485 13.947 -0.6997 -0.9070 -1.0505 5153TIP3 H286359 10.808 3.570 13.905 -0.2148 -0.2203 1.5673 5154TIP3 OH286360 6.794 9.208 3.861 -0.6196 -0.1181 0.2042 5154TIP3 H186361 6.709 9.213 3.818 -0.3236 0.1083 -0.3680 5154TIP3 H286362 6.833 9.127 3.828 -1.5073 -1.4126 2.1662 5155TIP3 OH286363 11.749 9.278 13.172 0.1617 0.3974 0.0939 5155TIP3 H186364 11.841 9.257 13.188 0.5049 0.2966 -1.7908 5155TIP3 H286365 11.718 9.206 13.117 -1.2439 0.0992 1.2146 5156TIP3 OH286366 11.477 0.147 15.163 0.1937 -0.1472 0.3158 5156TIP3 H186367 11.549 0.111 15.111 -0.0524 -3.4455 2.0420 5156TIP3 H286368 11.490 0.242 15.157 2.5468 -0.4892 -2.3205 5157TIP3 OH286369 2.730 2.822 0.508 0.1046 0.2083 -0.0922 5157TIP3 H186370 2.768 2.887 0.449 -0.2072 0.2149 -0.2868 5157TIP3 H286371 2.797 2.754 0.515 0.2169 0.2965 -0.3053 5158TIP3 OH286372 2.444 2.041 12.798 -0.8429 -0.1730 0.2242 5158TIP3 H186373 2.402 2.124 12.775 -0.1860 -0.3054 -1.6632 5158TIP3 H286374 2.373 1.978 12.803 -1.0558 -0.1325 -1.6278 5159TIP3 OH286375 0.077 10.986 14.054 -0.1723 0.4406 0.0212 5159TIP3 H186376 0.056 11.001 13.962 2.3672 -0.0495 -0.7126 5159TIP3 H286377 0.078 10.891 14.064 2.0469 0.4062 -0.1431 5160TIP3 OH286378 7.944 9.540 11.105 0.1520 0.1562 0.6201 5160TIP3 H186379 8.021 9.585 11.140 1.1236 -0.6356 -0.4627 5160TIP3 H286380 7.978 9.484 11.035 -1.5327 0.5125 -0.5368 5161TIP3 OH286381 1.211 9.486 4.103 0.5294 0.1752 0.4754 5161TIP3 H186382 1.166 9.569 4.120 -0.1664 0.2357 -1.3993 5161TIP3 H286383 1.149 9.419 4.132 -0.8925 0.2606 -2.0216 5162TIP3 OH286384 3.658 3.345 3.155 0.1333 -0.8214 -0.0618 5162TIP3 H186385 3.654 3.324 3.249 0.5201 0.0154 0.1434 5162TIP3 H286386 3.699 3.431 3.151 -1.1467 -0.2140 -0.9139 5163TIP3 OH286387 11.145 10.441 15.355 0.0433 0.2470 -0.3338 5163TIP3 H186388 11.172 10.523 15.398 0.1325 -0.5902 1.2778 5163TIP3 H286389 11.186 10.444 15.269 3.4426 0.0980 1.1383 5164TIP3 OH286390 1.353 4.085 11.146 -0.5204 -0.3194 -0.0002 5164TIP3 H186391 1.267 4.118 11.121 0.2597 1.5849 -0.3612 5164TIP3 H286392 1.350 4.077 11.241 -0.5963 1.3763 0.1667 5165TIP3 OH286393 7.852 0.308 10.952 -0.2697 0.5461 0.1514 5165TIP3 H186394 7.901 0.227 10.969 -1.7275 0.0894 2.5821 5165TIP3 H286395 7.779 0.280 10.897 -0.4875 0.3005 0.5627 5166TIP3 OH286396 6.682 2.594 10.041 0.4964 0.7102 -0.1050 5166TIP3 H186397 6.682 2.547 10.124 1.4492 1.2352 0.2057 5166TIP3 H286398 6.774 2.603 10.018 0.2303 -0.1836 -1.6703 5167TIP3 OH286399 6.403 10.749 11.700 0.3654 -0.1561 -0.1705 5167TIP3 H186400 6.313 10.765 11.672 0.1135 1.8516 1.5969 5167TIP3 H286401 6.454 10.818 11.657 0.6186 0.3765 0.9586 5168TIP3 OH286402 11.699 5.809 13.416 0.0269 0.8228 0.2131 5168TIP3 H186403 11.669 5.836 13.330 0.3151 -0.1917 -0.2250 5168TIP3 H286404 11.720 5.890 13.462 -0.2754 1.3713 -0.6183 5169TIP3 OH286405 3.547 1.530 12.674 -0.0528 0.1516 0.2307 5169TIP3 H186406 3.619 1.473 12.650 0.0029 0.8728 -1.4425 5169TIP3 H286407 3.486 1.473 12.722 1.3313 -0.5904 1.1578 5170TIP3 OH286408 0.903 2.624 4.780 0.0550 -0.1015 0.4050 5170TIP3 H186409 0.828 2.684 4.787 -2.3895 -2.5686 -2.2354 5170TIP3 H286410 0.977 2.682 4.762 -1.8565 2.2888 -0.4977 5171TIP3 OH286411 5.371 10.507 12.197 0.5457 -0.1206 -0.6541 5171TIP3 H186412 5.359 10.528 12.105 0.3223 -1.4456 -0.9454 5171TIP3 H286413 5.447 10.559 12.224 1.1950 -0.4191 -1.8379 5172TIP3 OH286414 7.487 7.970 10.139 -0.0972 -0.0243 0.0887 5172TIP3 H186415 7.480 8.036 10.208 0.8062 -0.7518 0.9058 5172TIP3 H286416 7.538 8.013 10.070 1.4102 -0.1797 1.0593 5173TIP3 OH286417 3.079 0.258 5.732 0.0240 0.2908 0.1238 5173TIP3 H186418 2.989 0.227 5.728 0.1587 -0.0856 -0.0449 5173TIP3 H286419 3.099 0.264 5.825 -0.0734 0.0780 0.1577 5174TIP3 OH286420 7.945 5.705 4.614 -1.1105 -0.1681 -0.0666 5174TIP3 H186421 7.919 5.734 4.702 -0.4152 0.7383 -0.1508 5174TIP3 H286422 8.040 5.714 4.612 -1.0308 -1.0073 -0.6315 5175TIP3 OH286423 3.708 3.027 1.803 0.4483 -0.5716 0.5841 5175TIP3 H186424 3.662 2.947 1.829 -0.2565 -0.2680 0.2916 5175TIP3 H286425 3.661 3.097 1.848 -0.7814 -0.0318 -1.4163 5176TIP3 OH286426 10.925 3.534 5.753 -0.1866 0.2911 0.2999 5176TIP3 H186427 11.016 3.544 5.727 0.0293 -2.5457 -0.3536 5176TIP3 H286428 10.881 3.611 5.717 1.7672 1.2331 -0.1950 5177TIP3 OH286429 0.390 4.271 2.882 0.2876 0.0030 -0.3261 5177TIP3 H186430 0.393 4.290 2.976 0.6511 -0.3295 -0.2704 5177TIP3 H286431 0.299 4.247 2.865 0.1103 0.5228 -0.1524 5178TIP3 OH286432 10.915 11.293 5.893 0.3035 0.1555 0.0974 5178TIP3 H186433 10.829 11.330 5.871 0.0851 -0.3023 0.1583 5178TIP3 H286434 10.897 11.200 5.908 0.5876 0.2945 1.3811 5179TIP3 OH286435 10.275 11.454 0.265 -0.1929 0.5788 0.2358 5179TIP3 H186436 10.222 11.404 0.203 -0.2166 0.5842 0.2513 5179TIP3 H286437 10.349 11.396 0.285 1.7543 1.8846 -2.5240 5180TIP3 OH286438 8.466 0.612 11.535 -0.2302 -0.4988 -0.1098 5180TIP3 H186439 8.554 0.576 11.525 0.3992 1.3615 -1.7645 5180TIP3 H286440 8.480 0.700 11.570 -1.6288 -1.1276 2.2173 5181TIP3 OH286441 0.843 6.025 14.962 -0.0211 -0.3685 -0.1662 5181TIP3 H186442 0.838 5.993 14.872 0.1937 -1.6502 0.2560 5181TIP3 H286443 0.795 6.108 14.960 -0.4675 -0.6213 -1.3465 5182TIP3 OH286444 6.548 6.296 0.169 -0.1610 -0.3093 -0.0650 5182TIP3 H186445 6.497 6.238 0.225 1.9718 -1.5318 0.7248 5182TIP3 H286446 6.557 6.377 0.220 0.7925 -1.0043 0.9228 5183TIP3 OH286447 10.297 0.951 0.155 -0.2195 -0.3089 -0.7920 5183TIP3 H186448 10.379 0.991 0.125 -1.3539 2.8904 0.0610 5183TIP3 H286449 10.249 0.933 0.074 0.1388 0.5091 -1.1997 5184TIP3 OH286450 0.403 12.071 4.341 0.1766 0.1992 0.0846 5184TIP3 H186451 0.391 12.014 4.264 -0.8843 1.2465 -0.5592 5184TIP3 H286452 0.377 12.017 4.415 0.4884 -0.5916 -0.3678 5185TIP3 OH286453 11.978 2.270 14.267 -0.0414 0.4872 0.3912 5185TIP3 H186454 11.928 2.352 14.264 -0.5192 0.1928 0.3135 5185TIP3 H286455 11.913 2.201 14.262 0.3896 0.0992 -0.0056 5186TIP3 OH286456 11.368 5.749 3.534 0.0516 0.3719 0.4058 5186TIP3 H186457 11.326 5.806 3.470 0.1007 -1.4248 -1.3033 5186TIP3 H286458 11.296 5.705 3.579 0.0444 0.2369 0.2625 5187TIP3 OH286459 11.866 11.032 0.772 0.2453 -0.2121 -0.8477 5187TIP3 H186460 11.847 10.951 0.819 -0.5645 1.5516 2.1478 5187TIP3 H286461 11.800 11.037 0.703 -0.0004 -1.8499 -0.7546 5188TIP3 OH286462 8.061 3.331 9.902 -0.0084 0.2457 0.7248 5188TIP3 H186463 8.074 3.237 9.917 -0.1630 0.1116 0.0460 5188TIP3 H286464 8.138 3.357 9.851 -0.0113 0.4723 0.8362 5189TIP3 OH286465 5.260 0.331 3.107 -0.3003 -0.3372 0.1100 5189TIP3 H186466 5.204 0.379 3.046 -0.3383 -0.8537 -0.2581 5189TIP3 H286467 5.220 0.347 3.193 -2.0513 -2.1185 -0.3247 5190TIP3 OH286468 6.918 10.165 10.184 -0.6138 0.3045 0.2959 5190TIP3 H186469 6.881 10.138 10.099 -0.7671 -0.3915 0.5743 5190TIP3 H286470 7.011 10.147 10.176 -0.6879 -0.1358 0.4140 5191TIP3 OH286471 2.772 9.380 5.511 0.5257 -0.7703 -0.5931 5191TIP3 H186472 2.748 9.310 5.572 3.2556 -0.5990 0.8412 5191TIP3 H286473 2.778 9.458 5.565 1.6751 -0.3218 -1.3383 5192TIP3 OH286474 2.233 8.897 2.951 -0.2748 0.4614 0.3150 5192TIP3 H186475 2.152 8.854 2.926 0.6756 -0.3475 -1.6063 5192TIP3 H286476 2.290 8.827 2.983 0.6312 0.5294 -1.0521 5193TIP3 OH286477 8.605 0.704 15.239 0.2178 0.2825 0.4052 5193TIP3 H186478 8.636 0.654 15.164 1.4650 1.5319 0.0418 5193TIP3 H286479 8.561 0.640 15.295 -0.6845 -0.6833 -1.3357 5194TIP3 OH286480 2.395 1.484 3.037 -0.3074 -0.0462 0.9494 5194TIP3 H186481 2.381 1.531 3.120 -0.0927 -0.1611 1.0502 5194TIP3 H286482 2.488 1.463 3.037 0.5552 3.1482 -0.9814 5195TIP3 OH286483 12.115 11.215 14.515 -0.1816 0.8834 0.2804 5195TIP3 H186484 12.095 11.207 14.609 1.4413 -0.3570 0.5686 5195TIP3 H286485 12.084 11.132 14.477 -0.0553 1.0190 -0.1202 5196TIP3 OH286486 1.525 11.465 1.641 0.0494 -0.6260 -0.0013 5196TIP3 H186487 1.512 11.535 1.706 -3.2648 -1.5546 0.5209 5196TIP3 H286488 1.614 11.434 1.658 0.3159 1.0327 2.2136 5197TIP3 OH286489 8.552 4.866 12.743 -0.9130 0.4084 0.6166 5197TIP3 H186490 8.580 4.775 12.751 -3.1855 -0.4089 0.1846 5197TIP3 H286491 8.631 4.918 12.759 0.8389 -1.6563 -0.8451 5198TIP3 OH286492 7.465 4.567 3.226 -0.1394 -0.2820 -0.7105 5198TIP3 H186493 7.431 4.651 3.195 0.5852 0.0669 -0.5848 5198TIP3 H286494 7.527 4.590 3.295 -0.8310 -0.9939 0.1639 5199TIP3 OH286495 7.441 7.454 13.058 0.3900 0.1969 0.2145 5199TIP3 H186496 7.388 7.379 13.033 0.3516 0.8246 -1.7890 5199TIP3 H286497 7.518 7.417 13.100 0.2474 -0.9529 -0.5024 5200TIP3 OH286498 4.970 6.796 10.959 0.4196 -0.1440 0.0510 5200TIP3 H186499 4.920 6.878 10.964 -0.8573 -0.8088 -1.2248 5200TIP3 H286500 4.995 6.778 11.050 -1.4586 0.3550 0.7112 5201TIP3 OH286501 8.188 2.936 14.426 0.1709 -0.1379 0.1637 5201TIP3 H186502 8.242 2.891 14.361 -0.2125 -0.2738 -0.0643 5201TIP3 H286503 8.231 2.918 14.510 0.8871 0.3609 -0.0887 5202TIP3 OH286504 0.416 11.770 14.902 -0.1713 0.3565 0.1570 5202TIP3 H186505 0.358 11.736 14.834 -0.1464 1.1405 -0.2652 5202TIP3 H286506 0.369 11.846 14.938 1.0897 1.7548 -1.0266 5203TIP3 OH286507 4.258 0.860 14.140 -0.2176 0.8356 0.3544 5203TIP3 H186508 4.288 0.798 14.074 -1.4055 0.4475 0.1632 5203TIP3 H286509 4.164 0.867 14.126 -0.6818 -0.0241 2.6433 5204TIP3 OH286510 9.718 7.502 10.210 -0.6825 -0.6660 0.5256 5204TIP3 H186511 9.730 7.590 10.173 0.9318 -1.4847 -1.0264 5204TIP3 H286512 9.806 7.472 10.232 -1.2334 -1.8173 1.2736 5205TIP3 OH286513 9.877 9.242 10.931 -0.0115 -0.0952 -0.8616 5205TIP3 H186514 9.973 9.232 10.925 0.1220 1.8070 -2.8863 5205TIP3 H286515 9.851 9.175 10.995 2.7416 -0.1440 0.3816 5206TIP3 OH286516 11.602 4.362 3.736 0.0005 0.4015 -0.4464 5206TIP3 H186517 11.590 4.275 3.699 0.1439 0.1953 -0.0167 5206TIP3 H286518 11.573 4.422 3.667 -0.6864 0.0012 -0.5185 5207TIP3 OH286519 6.110 10.916 3.477 0.7141 0.0975 0.5556 5207TIP3 H186520 6.087 10.973 3.550 2.9762 -0.0439 1.4688 5207TIP3 H286521 6.121 10.976 3.403 0.9877 0.6103 0.9972 5208TIP3 OH286522 6.222 1.898 1.132 -0.2766 -1.1141 0.4823 5208TIP3 H186523 6.167 1.857 1.199 0.5985 -2.1271 0.6040 5208TIP3 H286524 6.240 1.828 1.069 0.8460 -0.8017 0.4360 5209TIP3 OH286525 5.680 7.092 2.675 0.3885 -0.0476 0.1148 5209TIP3 H186526 5.594 7.124 2.650 0.2876 -0.9330 -0.7082 5209TIP3 H286527 5.706 7.033 2.603 1.8568 0.5405 0.1251 5210TIP3 OH286528 6.797 7.200 10.187 0.3484 -0.3207 0.0457 5210TIP3 H186529 6.763 7.111 10.179 0.7497 -0.6720 1.7577 5210TIP3 H286530 6.784 7.239 10.100 1.1777 -2.3912 -1.0740 5211TIP3 OH286531 4.496 1.547 10.019 -0.3407 0.1930 -0.5659 5211TIP3 H186532 4.447 1.627 9.997 -2.5214 -1.0111 -0.3005 5211TIP3 H286533 4.450 1.477 9.974 1.0107 -1.0616 -0.0766 5212TIP3 OH286534 11.959 10.303 12.238 0.3061 -0.2360 -0.0401 5212TIP3 H186535 11.924 10.218 12.210 1.8057 -0.9763 0.2242 5212TIP3 H286536 11.961 10.356 12.158 -0.2564 -0.5803 -0.2883 5213TIP3 OH286537 4.653 6.680 13.077 0.3602 -0.6687 0.1209 5213TIP3 H186538 4.593 6.741 13.034 0.9033 -0.1888 0.0249 5213TIP3 H286539 4.683 6.726 13.155 -1.0821 -1.7748 1.3761 5214TIP3 OH286540 6.597 0.998 11.527 0.2496 0.1656 0.5941 5214TIP3 H186541 6.517 0.947 11.541 -1.1127 1.4972 -1.6996 5214TIP3 H286542 6.587 1.074 11.585 0.7079 -0.5213 1.5899 5215TIP3 OH286543 7.878 10.309 13.934 -0.1694 0.2295 -0.2827 5215TIP3 H186544 7.802 10.294 13.990 -0.9364 -0.5462 -1.4729 5215TIP3 H286545 7.924 10.382 13.975 -2.9314 2.4860 -0.8640 5216TIP3 OH286546 1.558 11.539 11.978 0.0279 -0.0898 0.8101 5216TIP3 H186547 1.517 11.492 12.051 1.7598 -0.9469 1.2775 5216TIP3 H286548 1.640 11.493 11.963 -0.0133 0.4294 -1.3272 5217TIP3 OH286549 3.304 4.633 14.954 0.7239 -0.1194 -0.6433 5217TIP3 H186550 3.366 4.633 15.027 0.3718 -0.1064 -0.3335 5217TIP3 H286551 3.243 4.704 14.976 -0.6777 -1.5108 0.1783 5218TIP3 OH286552 4.557 11.640 0.715 0.0773 0.7828 0.4713 5218TIP3 H186553 4.528 11.589 0.640 2.5567 0.6725 -0.5086 5218TIP3 H286554 4.631 11.691 0.682 1.5583 0.3873 2.9433 5219TIP3 OH286555 3.055 3.550 3.831 -0.2043 -0.5678 -0.4257 5219TIP3 H186556 3.140 3.512 3.811 0.0172 -0.6496 0.5873 5219TIP3 H286557 3.067 3.644 3.819 0.6331 -0.3583 1.5739 5220TIP3 OH286558 6.349 5.875 13.190 0.5447 0.1160 0.2700 5220TIP3 H186559 6.429 5.829 13.214 -0.6937 -2.5590 -0.2831 5220TIP3 H286560 6.350 5.878 13.094 -0.2275 -0.4655 0.2270 5221TIP3 OH286561 9.871 7.121 2.467 0.2265 -0.2023 -0.0678 5221TIP3 H186562 9.901 7.056 2.531 1.1552 0.6468 0.3806 5221TIP3 H286563 9.803 7.075 2.417 0.0915 -1.1634 0.9477 5222TIP3 OH286564 11.084 2.888 2.769 0.1353 0.2090 -0.1387 5222TIP3 H186565 11.173 2.911 2.742 -0.0338 0.4384 -0.5107 5222TIP3 H286566 11.037 2.972 2.767 -0.2078 0.0134 -0.4109 5223TIP3 OH286567 0.657 10.936 12.068 0.7708 -0.1372 0.2660 5223TIP3 H186568 0.667 10.853 12.022 0.0249 -0.2336 0.2600 5223TIP3 H286569 0.697 11.001 12.010 -0.9535 -0.1148 -0.9883 5224TIP3 OH286570 7.603 0.201 13.468 -0.1975 0.3722 -1.0174 5224TIP3 H186571 7.571 0.126 13.418 -0.8150 0.6342 -1.0195 5224TIP3 H286572 7.524 0.244 13.500 0.1838 0.1971 0.2145 5225TIP3 OH286573 3.631 3.794 1.453 -0.2700 -0.0135 -0.6679 5225TIP3 H186574 3.703 3.841 1.410 -1.0249 0.8830 -1.0059 5225TIP3 H286575 3.562 3.791 1.387 -0.9900 0.2530 0.0495 5226TIP3 OH286576 0.193 3.558 2.495 -0.0006 0.0696 -0.0012 5226TIP3 H186577 0.126 3.616 2.458 1.5925 0.5749 -2.3409 5226TIP3 H286578 0.203 3.488 2.431 0.1842 -1.2449 1.3901 5227TIP3 OH286579 6.952 10.734 13.491 0.5125 -0.0888 0.3817 5227TIP3 H186580 6.887 10.791 13.450 1.7072 0.6800 -0.5314 5227TIP3 H286581 6.906 10.651 13.506 -0.6886 0.4615 -0.1424 5228TIP3 OH286582 6.133 8.594 15.034 0.0964 -0.1011 0.2935 5228TIP3 H186583 6.182 8.517 15.062 0.3011 0.1570 0.6555 5228TIP3 H286584 6.042 8.565 15.029 -0.2446 0.2422 2.9034 5229TIP3 OH286585 10.743 4.082 13.698 -0.2939 0.0189 0.6193 5229TIP3 H186586 10.789 4.009 13.739 0.5392 0.4934 0.5536 5229TIP3 H286587 10.678 4.109 13.763 -0.0829 -0.2814 0.9571 5230TIP3 OH286588 5.780 6.817 15.315 -0.6977 -0.0230 0.3790 5230TIP3 H186589 5.802 6.760 15.241 0.8507 0.3056 0.5423 5230TIP3 H286590 5.798 6.764 15.393 1.1595 0.7544 0.5416 5231TIP3 OH286591 10.177 9.124 14.875 -0.4135 -0.1587 -0.4638 5231TIP3 H186592 10.105 9.064 14.894 0.7279 -1.3413 0.2553 5231TIP3 H286593 10.204 9.157 14.961 -1.4477 1.9431 -0.8817 5232TIP3 OH286594 4.503 2.168 0.068 0.0657 -0.4336 0.1596 5232TIP3 H186595 4.453 2.123 0.137 2.0657 0.0244 2.0417 5232TIP3 H286596 4.464 2.137 15.447 -1.0484 -2.7109 1.4280 5233TIP3 OH286597 8.502 5.267 2.773 -0.2049 -0.2556 -0.1171 5233TIP3 H186598 8.524 5.352 2.736 0.6506 -0.7209 -0.7407 5233TIP3 H286599 8.560 5.258 2.849 1.0599 -1.0174 -1.1151 5234TIP3 OH286600 4.351 6.234 4.624 0.7681 -0.0985 0.1286 5234TIP3 H186601 4.408 6.285 4.681 -0.3486 2.5971 -0.9998 5234TIP3 H286602 4.274 6.214 4.678 -0.4885 2.8288 -0.4251 5235TIP3 OH286603 8.124 4.400 14.067 0.4079 -0.6100 -0.5581 5235TIP3 H186604 8.098 4.311 14.090 0.1563 -0.1709 1.0241 5235TIP3 H286605 8.149 4.440 14.151 -0.5599 1.1438 -1.0392 5236TIP3 OH286606 1.502 6.391 11.559 0.9682 0.6454 0.3302 5236TIP3 H186607 1.513 6.431 11.645 2.0568 0.4249 0.3051 5236TIP3 H286608 1.522 6.461 11.497 4.0516 -0.1298 0.2804 5237TIP3 OH286609 8.136 3.326 11.759 0.1320 0.3290 0.4930 5237TIP3 H186610 8.066 3.387 11.783 0.8369 1.0661 0.6725 5237TIP3 H286611 8.089 3.248 11.728 -0.7947 1.3856 -0.8636 5238TIP3 OH286612 8.278 11.235 2.020 0.3577 0.4432 -0.0525 5238TIP3 H186613 8.288 11.148 1.981 1.1701 -0.2013 1.4859 5238TIP3 H286614 8.325 11.293 1.960 -0.1729 -0.1581 -1.0874 5239TIP3 OH286615 0.740 11.504 4.449 -0.0585 0.7352 -0.4189 5239TIP3 H186616 0.761 11.482 4.358 2.0571 0.9708 -0.0305 5239TIP3 H286617 0.752 11.422 4.497 0.8926 1.0667 -0.0582 5240TIP3 OH286618 9.859 0.316 0.671 -0.3187 0.0603 0.3984 5240TIP3 H186619 9.858 0.221 0.679 -2.4783 0.1195 1.4898 5240TIP3 H286620 9.900 0.346 0.753 0.1748 0.0842 0.1452 5241TIP3 OH286621 4.434 7.702 5.541 -0.1523 -0.1148 -0.0988 5241TIP3 H186622 4.472 7.616 5.558 1.6099 0.4297 -1.0460 5241TIP3 H286623 4.476 7.760 5.605 -1.8236 -0.0303 0.9843 5242TIP3 OH286624 11.836 1.117 12.025 -0.2874 0.2527 0.0908 5242TIP3 H186625 11.928 1.140 12.041 -0.3055 0.7678 -0.5033 5242TIP3 H286626 11.837 1.025 12.000 0.1757 0.4871 -0.7895 5243TIP3 OH286627 5.881 7.389 5.188 -0.0842 0.2339 0.2873 5243TIP3 H186628 5.932 7.398 5.269 0.9970 0.0545 -0.3471 5243TIP3 H286629 5.804 7.444 5.202 0.7787 1.3500 0.9006 5244TIP3 OH286630 6.821 1.660 2.954 -0.6245 -0.3588 0.1276 5244TIP3 H186631 6.788 1.665 2.864 0.6851 3.1086 -0.3095 5244TIP3 H286632 6.742 1.658 3.008 -1.4394 -2.4704 -0.9962 5245TIP3 OH286633 9.125 8.014 1.442 0.1636 -0.6281 0.5353 5245TIP3 H186634 9.033 8.036 1.429 -0.0028 -1.6586 -0.1212 5245TIP3 H286635 9.130 7.920 1.427 1.0918 -0.8333 1.9359 5246TIP3 OH286636 1.323 6.885 2.351 -0.3637 0.1225 -0.5242 5246TIP3 H186637 1.404 6.870 2.400 -0.9893 0.0131 0.5012 5246TIP3 H286638 1.298 6.798 2.320 0.0782 0.2039 -1.1401 5247TIP3 OH286639 6.479 0.859 0.320 0.4085 0.1694 -0.2668 5247TIP3 H186640 6.492 0.836 0.412 -0.6148 -1.5670 -0.5180 5247TIP3 H286641 6.397 0.908 0.319 -0.2877 -0.9710 -0.3967 5248TIP3 OH286642 2.879 8.545 13.210 -0.0952 0.4905 -0.3545 5248TIP3 H186643 2.940 8.575 13.277 -0.4346 2.2747 -0.7980 5248TIP3 H286644 2.795 8.581 13.236 -0.2456 1.1680 -1.7042 5249TIP3 OH286645 10.262 1.403 13.927 -1.0707 -0.3120 -0.4106 5249TIP3 H186646 10.228 1.335 13.869 -0.5010 -1.9547 1.0772 5249TIP3 H286647 10.268 1.360 14.013 1.0155 1.0808 0.2222 5250TIP3 OH286648 7.678 2.589 11.485 0.6353 -0.3402 0.5900 5250TIP3 H186649 7.754 2.597 11.428 -0.4952 0.0933 -0.9420 5250TIP3 H286650 7.692 2.508 11.534 1.9358 -0.3973 0.1560 5251TIP3 OH286651 7.419 10.255 2.454 -0.2597 -0.0819 0.3744 5251TIP3 H186652 7.473 10.310 2.511 1.4874 -0.3642 -0.9247 5251TIP3 H286653 7.395 10.180 2.509 -1.8035 1.4114 1.8473 5252TIP3 OH286654 4.909 4.318 11.581 -0.2350 -0.1480 0.3344 5252TIP3 H186655 4.987 4.267 11.561 -0.2966 -0.4223 0.7821 5252TIP3 H286656 4.885 4.292 11.669 -0.3467 0.5591 0.5229 5253TIP3 OH286657 4.649 2.665 11.623 -0.4458 0.2702 -0.6778 5253TIP3 H186658 4.644 2.671 11.718 -0.7816 -2.0926 -0.4796 5253TIP3 H286659 4.632 2.754 11.592 -0.3415 1.0829 1.4499 5254TIP3 OH286660 11.821 1.598 15.115 0.9564 -0.1816 -0.4528 5254TIP3 H186661 11.813 1.608 15.020 -4.1268 0.9684 -0.1883 5254TIP3 H286662 11.783 1.511 15.133 2.4428 -0.6632 0.5409 5255TIP3 OH286663 8.069 5.729 12.683 -0.6720 0.1729 -0.0780 5255TIP3 H186664 8.057 5.671 12.607 1.7283 1.6030 -1.6598 5255TIP3 H286665 8.098 5.812 12.646 -0.0628 1.1533 2.3921 5256TIP3 OH286666 3.862 8.910 10.682 0.1216 -0.4295 0.7725 5256TIP3 H186667 3.895 8.907 10.772 2.8209 -1.1778 -0.1235 5256TIP3 H286668 3.798 8.839 10.678 -0.5323 0.0304 2.2461 5257TIP3 OH286669 7.055 3.104 1.068 0.2907 -0.0722 -0.2828 5257TIP3 H186670 6.963 3.132 1.066 0.1029 -0.7246 -1.6438 5257TIP3 H286671 7.089 3.140 1.150 -1.4874 -0.8094 0.8393 5258TIP3 OH286672 0.261 3.616 14.946 0.0460 0.2904 -0.7905 5258TIP3 H186673 0.341 3.596 14.897 -0.4071 -1.4303 -0.8779 5258TIP3 H286674 0.264 3.559 15.022 -0.2982 1.4374 0.1140 5259TIP3 OH286675 10.725 10.691 10.705 0.0327 -0.0724 0.3488 5259TIP3 H186676 10.786 10.682 10.778 0.1028 0.3685 0.3472 5259TIP3 H286677 10.709 10.785 10.699 0.4051 -0.0508 -0.5004 5260TIP3 OH286678 11.971 7.675 5.808 -0.2432 0.5263 -0.0761 5260TIP3 H186679 11.972 7.592 5.762 0.3573 -0.4788 1.6421 5260TIP3 H286680 11.938 7.653 5.896 -0.2889 2.1387 0.3426 5261TIP3 OH286681 0.485 8.521 4.268 -0.3452 0.6193 0.8830 5261TIP3 H186682 0.534 8.477 4.198 0.2907 -1.8129 2.7432 5261TIP3 H286683 0.403 8.547 4.226 -0.1323 -1.0725 -0.7378 5262TIP3 OH286684 10.767 5.219 1.736 0.3351 -0.0735 -0.1224 5262TIP3 H186685 10.731 5.142 1.779 -0.2086 0.7484 0.9460 5262TIP3 H286686 10.858 5.223 1.766 0.1305 0.1502 0.4981 5263TIP3 OH286687 11.286 11.144 5.544 0.1878 -0.0665 -0.3793 5263TIP3 H186688 11.316 11.057 5.572 0.4924 -0.6907 -2.4871 5263TIP3 H286689 11.360 11.201 5.560 -0.4041 0.1206 2.1391 5264TIP3 OH286690 10.864 7.775 13.876 -0.1775 -0.0217 -0.3530 5264TIP3 H186691 10.895 7.833 13.806 -1.5559 0.4370 -0.6030 5264TIP3 H286692 10.945 7.740 13.916 0.6356 -0.3305 -2.1789 5265TIP3 OH286693 4.183 0.671 11.318 0.0741 0.0099 -0.2190 5265TIP3 H186694 4.252 0.700 11.377 0.7521 -2.3789 0.2543 5265TIP3 H286695 4.208 0.582 11.293 -1.3381 0.1333 -2.3733 5266TIP3 OH286696 0.448 11.049 13.457 -0.9207 -0.2603 -0.7092 5266TIP3 H186697 0.413 11.035 13.368 -3.0769 -2.0574 0.3022 5266TIP3 H286698 0.382 11.104 13.499 0.8080 1.8047 -0.5771 5267TIP3 OH286699 0.864 3.696 1.540 0.2922 0.4329 -0.4080 5267TIP3 H186700 0.848 3.724 1.631 1.9647 0.8136 -0.2004 5267TIP3 H286701 0.906 3.610 1.549 -1.4753 -0.5249 -0.9222 5268TIP3 OH286702 10.163 5.564 12.034 -0.1370 0.2417 0.0566 5268TIP3 H186703 10.245 5.528 12.000 0.3962 -1.1512 2.5877 5268TIP3 H286704 10.178 5.658 12.038 0.8247 0.1389 -0.7316 5269TIP3 OH286705 11.724 7.674 1.549 0.3336 -0.1808 -0.5276 5269TIP3 H186706 11.687 7.656 1.463 -1.1608 -2.2968 0.4696 5269TIP3 H286707 11.712 7.593 1.598 0.2356 1.2402 1.9770 5270TIP3 OH286708 8.819 2.578 3.171 -0.3413 0.6675 -0.3655 5270TIP3 H186709 8.887 2.528 3.216 -0.3251 1.0093 0.0027 5270TIP3 H286710 8.819 2.545 3.081 0.1889 0.5450 -0.3210 5271TIP3 OH286711 1.377 8.141 10.967 0.3145 -0.4461 -0.3558 5271TIP3 H186712 1.416 8.109 10.886 0.1053 -0.6724 -0.3673 5271TIP3 H286713 1.451 8.178 11.016 0.3673 0.1318 -0.8559 5272TIP3 OH286714 5.751 11.294 12.810 0.4221 0.4915 -0.1025 5272TIP3 H186715 5.767 11.373 12.862 -0.6812 1.8226 -1.6599 5272TIP3 H286716 5.829 11.285 12.755 1.2003 -0.4050 1.1031 5273TIP3 OH286717 3.249 12.015 5.289 0.1785 -0.0312 -0.3484 5273TIP3 H186718 3.215 11.998 5.201 -1.9253 0.4333 0.3227 5273TIP3 H286719 3.211 12.099 5.314 0.6725 -0.1953 1.0548 5274TIP3 OH286720 11.012 9.395 5.270 -0.5002 0.6959 0.0877 5274TIP3 H186721 11.016 9.333 5.343 0.4345 -1.4286 -1.6533 5274TIP3 H286722 11.104 9.411 5.248 -0.7794 1.2362 -0.6857 5275TIP3 OH286723 3.823 5.609 0.248 -0.7892 0.4292 -0.0583 5275TIP3 H186724 3.851 5.684 0.301 -0.9025 0.0847 0.4950 5275TIP3 H286725 3.733 5.592 0.276 -0.5917 -0.2295 0.1892 5276TIP3 OH286726 1.304 11.943 14.472 -0.3240 0.4486 0.4476 5276TIP3 H186727 1.214 11.926 14.502 -0.4801 -0.4159 -0.4597 5276TIP3 H286728 1.359 11.909 14.543 -0.6900 -1.4089 -0.1019 5277TIP3 OH286729 11.092 2.314 13.681 0.8073 -0.5461 -0.1067 5277TIP3 H186730 11.149 2.287 13.754 0.6960 -0.5654 -0.0266 5277TIP3 H286731 11.089 2.409 13.687 -2.1203 -0.6309 2.1765 5278TIP3 OH286732 10.833 6.359 6.043 -0.2103 0.2276 -0.2187 5278TIP3 H186733 10.925 6.364 6.017 -0.2324 -0.8415 -0.5394 5278TIP3 H286734 10.787 6.336 5.963 -0.7752 0.7845 -0.0642 5279TIP3 OH286735 6.439 4.595 3.560 -0.2564 -0.4365 0.2791 5279TIP3 H186736 6.352 4.632 3.546 0.5265 1.3768 -0.0847 5279TIP3 H286737 6.454 4.607 3.654 -0.7089 -1.5669 0.5224 5280TIP3 OH286738 5.112 10.713 10.826 -0.3744 0.4080 -0.1002 5280TIP3 H186739 5.023 10.711 10.863 -0.1615 1.0834 0.4781 5280TIP3 H286740 5.143 10.623 10.832 -1.0654 0.1420 -0.4224 5281TIP3 OH286741 10.712 2.772 12.368 0.0884 0.0876 -0.5171 5281TIP3 H186742 10.695 2.679 12.379 -0.8420 0.1931 -0.8786 5281TIP3 H286743 10.663 2.795 12.289 -1.0087 1.1852 0.4317 5282TIP3 OH286744 3.059 5.912 11.034 0.1375 0.2738 0.4677 5282TIP3 H186745 3.108 5.918 10.952 -0.9047 -1.1569 -0.2967 5282TIP3 H286746 2.990 5.977 11.026 -0.2804 -0.2223 -0.0341 5283TIP3 OH286747 9.291 2.385 13.000 -0.2727 -0.1260 -0.4108 5283TIP3 H186748 9.371 2.349 12.962 -0.1934 1.2306 -1.6322 5283TIP3 H286749 9.318 2.467 13.041 -0.9511 0.1136 -0.4254 5284TIP3 OH286750 10.825 6.441 12.147 -0.5657 -0.4964 -0.0489 5284TIP3 H186751 10.839 6.535 12.133 1.2045 -0.6741 0.2525 5284TIP3 H286752 10.739 6.436 12.189 0.1960 1.2021 1.9038 5285TIP3 OH286753 9.238 7.482 14.653 -0.0990 -0.1146 0.1365 5285TIP3 H186754 9.153 7.453 14.685 0.1612 -2.8221 -1.3452 5285TIP3 H286755 9.221 7.567 14.613 -2.0995 -0.5640 -0.0678 5286TIP3 OH286756 3.144 7.737 12.710 -0.0988 0.4819 0.2309 5286TIP3 H186757 3.171 7.651 12.676 -0.3900 0.6920 -0.5672 5286TIP3 H286758 3.056 7.750 12.673 -0.1508 1.0245 0.5387 5287TIP3 OH286759 11.016 11.281 13.471 -0.6524 -0.3001 0.0286 5287TIP3 H186760 11.020 11.293 13.566 0.8006 3.4230 -0.3145 5287TIP3 H286761 10.925 11.299 13.448 -0.8655 -0.5781 0.6541 5288TIP3 OH286762 11.733 6.928 14.372 0.5390 0.2632 0.5124 5288TIP3 H186763 11.664 6.908 14.309 1.2893 -1.7714 0.2380 5288TIP3 H286764 11.797 6.979 14.322 -0.6501 2.0539 0.7390 5289TIP3 OH286765 11.252 4.295 2.570 0.5469 -0.4910 -0.5592 5289TIP3 H186766 11.316 4.224 2.581 0.4063 -0.7089 -1.1008 5289TIP3 H286767 11.202 4.270 2.492 -0.2690 -0.3704 -0.0868 5290TIP3 OH286768 11.648 0.828 5.645 -0.6293 -0.1514 -0.8250 5290TIP3 H186769 11.627 0.894 5.711 1.7595 -0.5054 0.4207 5290TIP3 H286770 11.563 0.797 5.614 -1.8944 0.0685 2.0845 5291TIP3 OH286771 6.370 7.123 14.369 -0.5340 -0.0183 0.0937 5291TIP3 H186772 6.346 7.171 14.448 -1.5926 -0.3356 -0.0137 5291TIP3 H286773 6.286 7.104 14.326 -0.0922 -1.1850 -0.3088 5292TIP3 OH286774 9.691 9.274 9.880 0.6215 0.0418 -0.0794 5292TIP3 H186775 9.657 9.330 9.811 0.5066 -0.3663 -0.3576 5292TIP3 H286776 9.632 9.199 9.882 1.1605 -0.3937 -0.1699 5293TIP3 OH286777 11.974 10.890 2.304 0.4349 0.4855 0.5325 5293TIP3 H186778 12.049 10.852 2.258 -1.7907 -0.7403 -2.3842 5293TIP3 H286779 11.940 10.819 2.357 -0.1952 0.1784 -0.2570 5294TIP3 OH286780 10.402 10.780 12.014 -0.1710 -0.1051 0.3774 5294TIP3 H186781 10.333 10.838 12.048 -0.3140 0.3752 -0.7104 5294TIP3 H286782 10.386 10.777 11.920 1.3010 0.0067 0.1144 5295TIP3 OH286783 9.851 2.642 11.961 0.1075 -0.2735 -0.2717 5295TIP3 H186784 9.762 2.633 11.927 -0.7568 -0.0542 1.7959 5295TIP3 H286785 9.876 2.553 11.987 -0.6577 0.0411 1.7337 5296TIP3 OH286786 11.544 6.902 4.081 0.3947 -0.6778 0.6003 5296TIP3 H186787 11.559 6.940 4.167 -1.2675 1.7955 -0.0903 5296TIP3 H286788 11.569 6.970 4.019 1.6858 -2.4462 -0.9417 5297TIP3 OH286789 4.879 4.717 13.928 -0.0089 0.3065 -0.0974 5297TIP3 H186790 4.870 4.765 13.845 -1.0719 0.4879 0.1082 5297TIP3 H286791 4.938 4.770 13.980 -0.8667 1.2229 -0.0188 5298TIP3 OH286792 6.010 8.550 14.715 -0.5947 0.1974 -0.1917 5298TIP3 H186793 6.104 8.538 14.732 -0.1379 0.6680 -2.1561 5298TIP3 H286794 5.994 8.500 14.635 -1.9622 0.3501 -0.0265 5299TIP3 OH286795 5.341 3.375 11.609 -0.2794 -0.0407 -0.1520 5299TIP3 H186796 5.302 3.334 11.532 -0.2002 -0.4520 0.0194 5299TIP3 H286797 5.435 3.377 11.590 -0.3254 0.4502 -0.3364 5300TIP3 OH286798 2.069 4.104 0.322 -0.6212 -0.6094 -0.2184 5300TIP3 H186799 2.129 4.059 0.262 -1.4842 -0.5365 -1.1565 5300TIP3 H286800 1.982 4.076 0.295 -1.2143 1.7266 -0.9548 5301TIP3 OH286801 11.764 4.102 12.147 0.3124 0.0017 0.3351 5301TIP3 H186802 11.789 4.166 12.080 -0.9755 1.5252 1.2138 5301TIP3 H286803 11.815 4.129 12.225 -2.9150 2.4996 1.8365 5302TIP3 OH286804 11.084 11.013 13.979 -0.6024 -0.8960 0.3367 5302TIP3 H186805 11.046 11.094 13.947 -1.3278 -1.1708 0.4858 5302TIP3 H286806 11.038 10.994 14.061 -1.0743 -1.9101 -0.1417 5303TIP3 OH286807 8.369 3.591 14.970 0.3710 -0.3670 -0.3444 5303TIP3 H186808 8.462 3.579 14.949 1.0739 0.4876 1.9584 5303TIP3 H286809 8.323 3.550 14.897 2.5380 -0.7718 -1.5938 5304TIP3 OH286810 11.434 0.998 9.321 -0.3279 -0.2500 -0.5214 5304TIP3 H186811 11.342 1.020 9.309 -0.0999 -0.2570 -2.8312 5304TIP3 H286812 11.475 1.079 9.352 -1.3141 -0.6856 2.1431 5305TIP3 OH286813 8.383 4.659 1.203 -0.9273 -0.1176 0.5864 5305TIP3 H186814 8.468 4.674 1.162 -0.8154 -1.2321 0.3781 5305TIP3 H286815 8.331 4.734 1.177 -1.4820 -1.5769 -3.3040 5306TIP3 OH286816 8.960 10.827 0.817 -0.0307 0.0156 0.5933 5306TIP3 H186817 8.993 10.791 0.735 0.6770 -0.7181 1.1870 5306TIP3 H286818 9.018 10.900 0.836 -0.1997 0.1901 0.4455 5307TIP3 OH286819 0.170 10.568 14.529 -0.5614 -0.1071 0.4857 5307TIP3 H186820 0.223 10.490 14.545 -1.4861 -0.8614 -0.0192 5307TIP3 H286821 0.140 10.559 14.438 -2.0795 -0.0321 0.9523 5308TIP3 OH286822 11.334 10.277 10.513 -0.5301 -0.0707 -0.4720 5308TIP3 H186823 11.420 10.277 10.471 0.0238 -0.4386 0.6155 5308TIP3 H286824 11.313 10.184 10.524 -0.6851 0.0177 0.0052 5309TIP3 OH286825 1.384 9.025 12.971 -0.3333 -1.2093 0.4677 5309TIP3 H186826 1.406 9.072 13.051 -3.1819 0.5238 0.4051 5309TIP3 H286827 1.300 8.983 12.991 -2.1424 0.8562 -2.0378 5310TIP3 OH286828 8.987 4.809 5.000 -0.3108 0.1587 -0.1475 5310TIP3 H186829 8.990 4.738 4.936 -0.3128 0.5043 -0.5352 5310TIP3 H286830 9.056 4.789 5.063 0.0012 0.0675 -0.5222 5311TIP3 OH286831 7.437 4.231 12.585 0.3372 0.1226 -0.3162 5311TIP3 H186832 7.410 4.279 12.507 -0.3439 0.6228 0.2229 5311TIP3 H286833 7.369 4.248 12.650 2.3275 2.1858 1.3993 5312TIP3 OH286834 11.447 3.446 10.527 -0.6438 0.5403 -1.2230 5312TIP3 H186835 11.410 3.378 10.470 -1.2339 -1.3101 1.1659 5312TIP3 H286836 11.399 3.525 10.504 -2.3393 -0.6148 -1.8989 5313TIP3 OH286837 3.551 10.724 11.375 -1.4030 -0.1635 -0.2113 5313TIP3 H186838 3.573 10.800 11.322 -0.0472 -0.8724 -0.7228 5313TIP3 H286839 3.577 10.649 11.322 0.4482 -0.8928 1.5871 5314TIP3 OH286840 3.087 10.573 5.399 0.3089 0.2045 -0.3602 5314TIP3 H186841 3.146 10.603 5.329 -0.7382 1.6543 -0.6663 5314TIP3 H286842 3.079 10.479 5.385 0.5853 0.3726 -1.8322 5315TIP3 OH286843 8.163 4.794 5.142 0.1107 0.6016 0.0807 5315TIP3 H186844 8.227 4.739 5.189 -0.5723 0.4228 0.8226 5315TIP3 H286845 8.080 4.748 5.153 -0.0056 0.2945 -1.7357 5316TIP3 OH286846 1.681 3.572 0.959 -0.0849 0.3889 -0.3077 5316TIP3 H186847 1.692 3.581 1.054 -0.8994 0.5016 -0.2203 5316TIP3 H286848 1.601 3.620 0.939 -0.9437 -1.1808 -0.7794 5317TIP3 OH286849 5.634 4.432 1.484 -0.1781 -0.0647 -0.4724 5317TIP3 H186850 5.715 4.438 1.433 -0.4454 -0.8706 -1.0089 5317TIP3 H286851 5.596 4.519 1.479 0.2522 0.1012 -0.8978 5318TIP3 OH286852 11.868 7.659 11.154 0.1060 -0.2240 0.5666 5318TIP3 H186853 11.925 7.582 11.160 -0.3861 -0.7010 -0.6007 5318TIP3 H286854 11.890 7.711 11.231 0.5327 -1.4808 1.3311 5319TIP3 OH286855 10.017 8.930 13.439 -0.4550 -0.7490 -0.6157 5319TIP3 H186856 10.048 8.921 13.349 0.5644 -0.6952 -0.2763 5319TIP3 H286857 10.000 8.840 13.467 -0.4087 -0.7937 -0.7269 5320TIP3 OH286858 0.876 5.757 14.489 -0.2809 -0.1759 0.7934 5320TIP3 H186859 0.823 5.678 14.478 -1.6387 0.6919 0.8290 5320TIP3 H286860 0.965 5.730 14.464 -0.7618 -1.6252 0.5290 5321TIP3 OH286861 7.316 10.383 11.561 -0.2214 0.0456 -0.8718 5321TIP3 H186862 7.375 10.357 11.490 1.1755 -0.4105 0.3803 5321TIP3 H286863 7.294 10.300 11.605 0.2864 0.4503 0.1979 5322TIP3 OH286864 4.605 3.323 15.269 0.0343 0.3282 0.4380 5322TIP3 H186865 4.560 3.407 15.266 -0.5317 0.0211 0.2620 5322TIP3 H286866 4.684 3.340 15.321 0.3579 1.1661 -0.3011 5323TIP3 OH286867 5.913 10.044 13.707 0.3488 -0.3675 -0.0533 5323TIP3 H186868 5.944 10.125 13.748 -0.3051 0.4615 -1.1344 5323TIP3 H286869 5.822 10.037 13.734 0.1997 -0.3528 -0.5501 5324TIP3 OH286870 11.159 1.311 4.255 -0.1780 -0.3055 0.1429 5324TIP3 H186871 11.100 1.237 4.241 0.2792 -1.0516 1.8234 5324TIP3 H286872 11.184 1.305 4.347 2.7929 -0.2479 -0.5336 5325TIP3 OH286873 0.248 1.268 11.987 0.2696 0.2116 -0.3651 5325TIP3 H186874 0.273 1.341 12.044 0.3237 0.0908 -0.2352 5325TIP3 H286875 0.268 1.190 12.037 0.4822 0.1007 -0.6207 5326TIP3 OH286876 10.376 2.004 11.879 -0.6439 1.0726 -0.0039 5326TIP3 H186877 10.440 1.997 11.808 -3.0566 -3.6930 -2.1758 5326TIP3 H286878 10.423 1.976 11.957 0.3137 -1.2115 -1.3139 5327TIP3 OH286879 2.877 2.323 3.650 -0.3078 0.2821 -0.2032 5327TIP3 H186880 2.918 2.295 3.732 -0.8943 0.8726 0.3016 5327TIP3 H286881 2.912 2.410 3.633 -0.8281 0.5119 -0.1272 5328TIP3 OH286882 6.665 7.453 12.218 -0.1044 -0.5407 -0.7729 5328TIP3 H186883 6.643 7.532 12.169 0.6257 0.8955 1.1224 5328TIP3 H286884 6.726 7.482 12.285 -0.3383 -2.5878 0.4043 5329TIP3 OH286885 10.248 11.287 4.842 0.3700 0.1135 0.2123 5329TIP3 H186886 10.283 11.372 4.870 2.8344 -0.9674 0.7512 5329TIP3 H286887 10.199 11.306 4.762 1.2200 1.9923 0.0833 5330TIP3 OH286888 5.269 3.847 12.528 -0.1101 -0.0419 -0.3607 5330TIP3 H186889 5.280 3.929 12.576 -0.0061 1.3541 -2.6683 5330TIP3 H286890 5.208 3.796 12.582 0.3982 1.2075 1.4864 5331TIP3 OH286891 11.174 4.258 3.497 0.1393 0.4563 0.1686 5331TIP3 H186892 11.114 4.331 3.511 -0.6311 0.3878 -2.1905 5331TIP3 H286893 11.146 4.192 3.560 0.0229 1.7144 1.4700 5332TIP3 OH286894 0.206 5.312 12.144 0.6007 -0.1117 -0.2546 5332TIP3 H186895 0.274 5.249 12.121 1.1179 -0.2032 1.4337 5332TIP3 H286896 0.252 5.396 12.149 0.5482 -0.1320 0.6323 5333TIP3 OH286897 5.522 3.814 13.064 0.6437 -0.2182 0.0691 5333TIP3 H186898 5.526 3.718 13.070 -0.4879 -0.3217 -0.6652 5333TIP3 H286899 5.434 3.836 13.095 1.3824 0.7262 1.6466 5334TIP3 OH286900 8.654 9.651 2.065 -0.5183 -0.1466 -0.4296 5334TIP3 H186901 8.702 9.731 2.085 0.4165 -0.9121 0.5004 5334TIP3 H286902 8.566 9.666 2.102 -0.6662 0.8165 -1.1393 5335TIP3 OH286903 1.773 3.574 4.737 0.7346 -0.0259 0.4228 5335TIP3 H186904 1.746 3.482 4.746 2.3604 -0.7232 -1.1187 5335TIP3 H286905 1.692 3.622 4.721 0.0272 -1.4820 -0.5307 5336TIP3 OH286906 1.710 0.350 10.804 0.5643 -0.5088 0.4425 5336TIP3 H186907 1.681 0.416 10.868 1.6412 0.1534 0.2650 5336TIP3 H286908 1.803 0.368 10.791 0.1931 -0.0697 -1.9575 5337TIP3 OH286909 5.761 3.438 3.998 -0.2943 -0.2409 -0.1321 5337TIP3 H186910 5.821 3.379 3.952 0.3075 0.6284 -0.4820 5337TIP3 H286911 5.776 3.420 4.091 1.5949 0.9526 -0.1404 5338TIP3 OH286912 10.032 6.292 1.905 -0.0251 -0.0720 -0.0505 5338TIP3 H186913 10.098 6.226 1.885 0.1873 -0.6893 2.3701 5338TIP3 H286914 9.982 6.255 1.977 -1.0217 1.6963 0.2306 5339TIP3 OH286915 10.708 11.824 10.138 0.1156 0.0435 -0.5383 5339TIP3 H186916 10.642 11.773 10.183 1.4312 -0.9911 0.2921 5339TIP3 H286917 10.677 11.829 10.048 -3.4377 3.5822 0.6063 5340TIP3 OH286918 7.531 11.963 4.281 -0.0470 -0.4553 0.3265 5340TIP3 H186919 7.573 12.026 4.223 -2.4999 -1.1695 -2.5476 5340TIP3 H286920 7.478 12.016 4.340 -1.1391 0.3039 -1.2502 5341TIP3 OH286921 9.749 2.803 4.913 -0.1172 0.5678 0.5416 5341TIP3 H186922 9.827 2.853 4.887 0.1774 0.3088 0.9296 5341TIP3 H286923 9.693 2.867 4.955 -0.1940 0.7942 0.1066 5342TIP3 OH286924 10.149 9.277 10.966 -0.0248 -0.7031 -0.4984 5342TIP3 H186925 10.190 9.222 11.033 0.0108 1.5978 1.4681 5342TIP3 H286926 10.221 9.303 10.909 0.8395 0.8665 1.1965 5343TIP3 OH286927 7.302 4.583 9.672 -0.3887 0.2154 0.2056 5343TIP3 H186928 7.281 4.490 9.682 2.1748 -0.5381 -0.7063 5343TIP3 H286929 7.386 4.594 9.717 -0.4326 2.0195 -0.0641 5344TIP3 OH286930 11.376 8.738 6.151 0.1530 0.3398 0.5535 5344TIP3 H186931 11.353 8.757 6.242 -1.8647 -0.7265 0.3391 5344TIP3 H286932 11.411 8.649 6.153 0.9036 0.6243 0.3832 5345TIP3 OH286933 1.727 2.125 0.408 0.5791 0.1471 0.1354 5345TIP3 H186934 1.795 2.134 0.474 -0.0175 1.1865 0.6282 5345TIP3 H286935 1.645 2.136 0.455 0.1470 1.1816 -0.8011 5346TIP3 OH286936 1.678 2.991 4.916 0.4288 0.5966 0.1446 5346TIP3 H186937 1.704 2.902 4.890 0.4507 0.7080 -0.2196 5346TIP3 H286938 1.716 3.002 5.003 -0.6591 -0.2310 0.7579 5347TIP3 OH286939 0.584 6.056 5.843 -0.2822 -0.2606 -0.4819 5347TIP3 H186940 0.573 5.984 5.906 -0.0687 0.0772 -0.0568 5347TIP3 H286941 0.585 6.135 5.896 1.3369 -0.0640 -0.7688 5348TIP3 OH286942 9.008 6.249 14.421 -0.2924 -0.5393 0.5416 5348TIP3 H186943 9.050 6.179 14.371 -1.7831 -0.5451 -0.7758 5348TIP3 H286944 9.071 6.321 14.418 -0.6151 -0.2600 -2.1073 5349TIP3 OH286945 7.584 8.854 5.243 0.4872 -0.2620 0.0740 5349TIP3 H186946 7.509 8.908 5.267 1.0817 -0.3340 2.2727 5349TIP3 H286947 7.631 8.839 5.325 2.4986 -0.8679 -1.1029 5350TIP3 OH286948 1.821 6.718 0.621 0.0166 0.5566 -0.0839 5350TIP3 H186949 1.735 6.674 0.622 0.6664 -0.7790 -0.2643 5350TIP3 H286950 1.823 6.765 0.538 0.2982 -1.2113 -1.1301 5351TIP3 OH286951 11.371 4.842 12.467 0.1135 -0.0836 -0.0855 5351TIP3 H186952 11.456 4.869 12.504 0.5041 -0.3452 -0.7716 5351TIP3 H286953 11.375 4.869 12.375 -0.2755 -0.6866 -0.2895 5352TIP3 OH286954 1.650 9.055 11.557 -0.2587 -0.3178 0.2485 5352TIP3 H186955 1.702 8.975 11.548 0.0732 -0.6057 3.4085 5352TIP3 H286956 1.705 9.124 11.520 1.6800 -0.8878 1.8958 5353TIP3 OH286957 3.100 4.817 3.803 -0.2326 -0.0693 0.4469 5353TIP3 H186958 3.076 4.844 3.892 1.6455 -0.3663 1.0965 5353TIP3 H286959 3.035 4.751 3.779 -0.3042 -0.5810 1.9382 5354TIP3 OH286960 9.359 11.709 3.353 0.0407 0.4171 -0.2109 5354TIP3 H186961 9.370 11.804 3.357 -0.3542 0.5324 -1.5765 5354TIP3 H286962 9.279 11.692 3.403 -0.0185 0.8209 -0.1684 5355TIP3 OH286963 6.703 2.685 1.322 0.1434 -0.6882 0.0156 5355TIP3 H186964 6.696 2.646 1.410 -2.1990 -1.2464 -0.3472 5355TIP3 H286965 6.766 2.629 1.276 1.0784 -0.6442 1.1952 5356TIP3 OH286966 3.190 8.661 12.163 -0.4344 0.2275 0.1472 5356TIP3 H186967 3.165 8.752 12.176 -0.5680 0.5421 -1.9300 5356TIP3 H286968 3.109 8.612 12.176 -0.5269 0.4790 0.5459 5357TIP3 OH286969 7.491 2.770 15.070 -0.4542 -0.0324 -0.0541 5357TIP3 H186970 7.496 2.827 15.147 -0.8944 0.0922 -0.1118 5357TIP3 H286971 7.499 2.681 15.106 -0.6001 0.0274 0.1320 5358TIP3 OH286972 9.681 0.946 3.357 -0.2946 -0.0712 0.0256 5358TIP3 H186973 9.692 1.009 3.286 -0.3941 -0.3800 -0.2608 5358TIP3 H286974 9.603 0.976 3.404 -0.9520 -0.5706 -0.7266 5359TIP3 OH286975 5.926 6.121 14.958 0.2654 -0.0509 -0.2031 5359TIP3 H186976 5.914 6.200 15.010 -0.4305 1.4998 -2.5666 5359TIP3 H286977 6.013 6.131 14.919 0.4660 -0.8278 0.0104 5360TIP3 OH286978 7.356 4.381 2.587 0.8154 -0.5729 0.0376 5360TIP3 H186979 7.431 4.338 2.547 1.4948 -0.0119 0.6771 5360TIP3 H286980 7.369 4.474 2.567 -0.4726 -0.6088 -1.0840 5361TIP3 OH286981 7.564 3.600 4.508 -0.3947 -0.2723 0.3954 5361TIP3 H186982 7.638 3.596 4.447 0.2293 0.4092 1.0716 5361TIP3 H286983 7.581 3.531 4.571 0.4581 0.7979 1.3791 5362TIP3 OH286984 8.476 7.082 4.763 0.1684 0.6391 0.1618 5362TIP3 H186985 8.516 7.166 4.740 0.3776 1.0581 1.9259 5362TIP3 H286986 8.530 7.049 4.835 -0.4482 -0.5865 0.0860 5363TIP3 OH286987 2.736 0.725 0.079 -0.5188 -0.0645 -0.0981 5363TIP3 H186988 2.800 0.660 0.108 -0.3382 -0.3402 -1.0542 5363TIP3 H286989 2.740 0.795 0.144 0.3645 -0.3378 0.1467 5364TIP3 OH286990 5.532 4.253 0.766 0.3913 0.2277 -0.6742 5364TIP3 H186991 5.602 4.297 0.718 0.3583 -0.9249 -1.8165 5364TIP3 H286992 5.457 4.256 0.708 -0.6106 1.6388 0.6296 5365TIP3 OH286993 8.291 4.661 13.485 0.4527 0.8688 0.2403 5365TIP3 H186994 8.218 4.603 13.465 0.5892 -0.3598 2.9345 5365TIP3 H286995 8.250 4.744 13.507 -0.1431 0.2730 1.4517 5366TIP3 OH286996 4.000 10.216 14.965 0.3585 0.2842 -0.0899 5366TIP3 H186997 3.960 10.299 14.937 -1.3346 0.1056 1.5695 5366TIP3 H286998 4.091 10.237 14.981 -0.1158 1.9451 0.6407 5367TIP3 OH286999 4.105 1.540 3.362 0.0963 0.7325 -0.2812 5367TIP3 H187000 4.081 1.480 3.433 0.1522 1.0811 0.0317 5367TIP3 H287001 4.032 1.602 3.357 1.5426 2.7406 1.6871 5368TIP3 OH287002 7.103 11.825 14.558 -0.1772 0.5491 0.4731 5368TIP3 H187003 7.175 11.873 14.517 0.6348 -0.5906 0.5375 5368TIP3 H287004 7.059 11.781 14.485 -1.7200 2.3173 0.2285 5369TIP3 OH287005 6.526 2.354 12.379 0.0744 -0.7763 0.2212 5369TIP3 H187006 6.486 2.418 12.438 0.5398 0.0272 -0.3106 5369TIP3 H287007 6.473 2.358 12.300 -0.6192 -1.9375 0.5985 5370TIP3 OH287008 5.516 8.417 13.446 0.4570 -0.2303 -0.4482 5370TIP3 H187009 5.541 8.433 13.537 -0.3683 -1.0236 -0.0634 5370TIP3 H287010 5.598 8.393 13.402 0.5354 -2.0612 0.6069 5371TIP3 OH287011 3.717 9.377 4.791 0.4966 0.0727 -0.2980 5371TIP3 H187012 3.762 9.388 4.707 0.0676 -2.1510 -0.8742 5371TIP3 H287013 3.759 9.440 4.849 0.0714 2.4892 -2.4314 5372TIP3 OH287014 11.082 8.512 3.936 -0.2241 0.0507 -0.1401 5372TIP3 H187015 11.046 8.424 3.944 0.6350 -0.2188 0.9751 5372TIP3 H287016 11.013 8.569 3.971 0.2874 -0.4449 1.8264 5373TIP3 OH287017 0.224 8.097 11.199 0.2767 -0.4290 0.2872 5373TIP3 H187018 0.229 8.062 11.110 -0.5239 -0.2050 0.1461 5373TIP3 H287019 0.177 8.180 11.190 3.3861 1.4985 0.4122 5374TIP3 OH287020 11.845 7.291 2.294 0.3101 -0.0633 0.0034 5374TIP3 H187021 11.827 7.199 2.313 0.2875 -0.0099 0.2472 5374TIP3 H287022 11.932 7.290 2.252 1.9078 0.0887 3.0329 5375TIP3 OH287023 4.278 10.412 1.366 -0.1068 -0.2379 0.4234 5375TIP3 H187024 4.303 10.426 1.274 -0.3722 -0.6189 0.2878 5375TIP3 H287025 4.210 10.344 1.361 2.0248 -2.5719 1.1402 5376TIP3 OH287026 8.100 0.678 10.594 0.4569 0.0695 0.1180 5376TIP3 H187027 8.136 0.735 10.526 0.5380 -0.3273 -0.1769 5376TIP3 H287028 8.074 0.737 10.664 0.0136 0.5153 -0.4226 5377TIP3 OH287029 10.773 3.410 11.039 0.2069 -0.4891 0.0822 5377TIP3 H187030 10.854 3.431 11.085 0.4959 -0.7601 -0.2981 5377TIP3 H287031 10.763 3.316 11.049 0.7509 -0.6972 -1.1723 5378TIP3 OH287032 0.919 5.660 13.222 -0.2073 -0.5499 0.0339 5378TIP3 H187033 0.838 5.653 13.172 0.3445 -0.4131 -0.9042 5378TIP3 H287034 0.974 5.718 13.170 0.1566 0.1131 1.1219 5379TIP3 OH287035 6.390 1.461 2.974 -0.1085 -0.4224 -0.5923 5379TIP3 H187036 6.364 1.387 3.029 -1.8319 -0.7294 -1.7599 5379TIP3 H287037 6.419 1.528 3.037 0.3961 -1.6430 0.5390 5380TIP3 OH287038 0.493 1.798 10.393 -0.6442 -0.8200 -0.1990 5380TIP3 H187039 0.407 1.826 10.425 -1.3436 -1.2631 -1.6183 5380TIP3 H287040 0.506 1.711 10.431 -0.6538 -0.6157 0.2879 5381TIP3 OH287041 6.812 4.798 4.886 -0.1174 -0.9531 -0.6689 5381TIP3 H187042 6.819 4.887 4.852 0.8243 -1.0241 -0.6899 5381TIP3 H287043 6.801 4.808 4.980 0.8961 -0.8197 -0.5538 5382TIP3 OH287044 5.737 7.250 10.792 0.2411 -0.4790 0.0635 5382TIP3 H187045 5.666 7.302 10.830 -0.0249 -0.7743 -0.0310 5382TIP3 H287046 5.789 7.222 10.867 -0.9483 -2.0546 0.3299 5383TIP3 OH287047 11.132 10.423 13.857 -0.0350 -0.3133 -0.4920 5383TIP3 H187048 11.065 10.360 13.831 -0.3064 0.2839 -1.2721 5383TIP3 H287049 11.094 10.508 13.836 0.9824 0.0330 -0.9816 5384TIP3 OH287050 1.353 11.666 1.771 -0.7006 0.1079 -0.3931 5384TIP3 H187051 1.313 11.743 1.810 0.8081 0.1874 1.0889 5384TIP3 H287052 1.335 11.675 1.677 -0.5238 2.2792 -0.2638 5385TIP3 OH287053 4.413 9.665 5.865 -0.1100 -0.8285 0.2468 5385TIP3 H187054 4.427 9.580 5.907 0.8579 -0.3917 0.8455 5385TIP3 H287055 4.480 9.722 5.902 2.2732 -0.9256 -3.4368 5386TIP3 OH287056 5.688 1.068 4.785 0.2647 0.5503 -0.4484 5386TIP3 H187057 5.607 1.034 4.746 0.4572 -1.0397 0.4601 5386TIP3 H287058 5.721 0.996 4.838 -0.1322 2.6363 2.8955 5387TIP3 OH287059 10.301 2.811 4.754 0.0499 -0.4826 0.0382 5387TIP3 H187060 10.226 2.787 4.809 0.2710 1.3330 1.2374 5387TIP3 H287061 10.314 2.736 4.697 -0.4970 -2.3208 2.1743 5388TIP3 OH287062 6.734 6.720 10.343 -0.5792 0.6682 -0.1244 5388TIP3 H187063 6.805 6.657 10.355 -1.7475 -0.6647 0.1340 5388TIP3 H287064 6.767 6.781 10.278 0.0188 -1.1794 -1.6468 5389TIP3 OH287065 4.597 11.902 11.707 -0.5380 -0.2383 0.5565 5389TIP3 H187066 4.686 11.924 11.736 1.5280 0.4787 -5.0468 5389TIP3 H287067 4.551 11.986 11.705 -0.2407 -0.0822 0.3107 5390TIP3 OH287068 7.302 2.417 1.788 0.3970 -0.1053 -0.2211 5390TIP3 H187069 7.279 2.327 1.765 0.7617 -0.2958 0.1409 5390TIP3 H287070 7.371 2.441 1.726 0.0730 0.0378 -0.5250 5391TIP3 OH287071 12.060 4.005 4.177 -0.2556 0.3684 0.1513 5391TIP3 H187072 12.111 3.926 4.158 -1.5149 -0.5675 0.4715 5391TIP3 H287073 12.035 4.038 4.090 -2.3762 -1.4437 -0.0276 5392TIP3 OH287074 5.236 9.558 13.404 -0.3773 -0.5244 0.0149 5392TIP3 H187075 5.309 9.509 13.442 -0.4822 -0.6012 0.1195 5392TIP3 H287076 5.171 9.560 13.474 -0.0469 0.4838 0.3117 5393TIP3 OH287077 6.252 1.478 9.349 -0.3147 -0.0960 -0.0003 5393TIP3 H187078 6.316 1.519 9.406 2.1657 -2.0377 -1.1522 5393TIP3 H287079 6.263 1.523 9.265 -0.1285 -0.6921 -0.3035 5394TIP3 OH287080 2.781 8.716 5.167 -0.1220 0.0911 0.2839 5394TIP3 H187081 2.861 8.738 5.214 0.4315 0.8548 -0.9562 5394TIP3 H287082 2.773 8.621 5.177 1.9545 -0.3024 -1.0430 5395TIP3 OH287083 6.451 8.127 12.771 0.1099 -0.1553 -0.1425 5395TIP3 H187084 6.359 8.102 12.773 -0.0684 0.3538 -1.1881 5395TIP3 H287085 6.499 8.046 12.790 -0.5315 -0.6138 -0.4598 5396TIP3 OH287086 7.318 2.716 4.197 0.0673 -0.0362 -0.1747 5396TIP3 H187087 7.323 2.811 4.199 0.2935 -0.0216 -0.9358 5396TIP3 H287088 7.236 2.698 4.150 0.3995 -0.2090 -0.6971 5397TIP3 OH287089 4.070 1.457 1.768 0.1713 -0.3320 -0.3711 5397TIP3 H187090 3.981 1.485 1.793 0.2264 0.0255 -0.5605 5397TIP3 H287091 4.061 1.427 1.677 0.3821 0.4283 -0.6571 5398TIP3 OH287092 11.011 1.028 2.054 -0.3485 -0.2240 0.0514 5398TIP3 H187093 11.063 1.108 2.065 2.2179 -1.9728 2.0136 5398TIP3 H287094 10.991 1.025 1.961 0.7547 1.9444 -0.3297 5399TIP3 OH287095 0.207 1.685 1.590 -1.1949 0.0455 0.2747 5399TIP3 H187096 0.172 1.618 1.531 -2.0259 -0.1882 1.0111 5399TIP3 H287097 0.238 1.636 1.666 1.4434 0.1677 -0.6137 5400TIP3 OH287098 11.665 9.232 11.617 -0.0900 0.5213 -0.0281 5400TIP3 H187099 11.725 9.206 11.547 1.4615 -0.1832 1.4864 5400TIP3 H287100 11.626 9.150 11.646 0.5842 0.5599 1.0413 5401TIP3 OH287101 2.406 6.573 11.258 0.3987 -0.2944 -0.0558 5401TIP3 H187102 2.413 6.508 11.328 1.7019 0.9248 0.9987 5401TIP3 H287103 2.313 6.593 11.254 -0.1453 -2.6119 -0.8310 5402TIP3 OH287104 3.702 3.309 13.892 -0.5241 0.1636 -0.5025 5402TIP3 H187105 3.769 3.255 13.851 0.3636 0.3425 0.6647 5402TIP3 H287106 3.727 3.399 13.871 -1.1569 0.2031 -1.1631 5403TIP3 OH287107 4.461 6.469 14.025 0.6920 -0.1861 -0.1353 5403TIP3 H187108 4.390 6.527 13.994 0.7846 0.2373 0.4422 5403TIP3 H287109 4.417 6.407 14.084 0.9837 0.8084 1.1508 5404TIP3 OH287110 7.166 1.342 2.558 -0.9603 0.4848 -0.0827 5404TIP3 H187111 7.241 1.376 2.606 -1.2532 -0.0883 0.7943 5404TIP3 H287112 7.188 1.251 2.541 -1.4245 0.3353 0.1090 5405TIP3 OH287113 8.012 7.323 5.415 -0.2564 -0.5131 0.0721 5405TIP3 H187114 7.974 7.391 5.470 -0.7269 -1.4019 0.8749 5405TIP3 H287115 8.049 7.260 5.477 -1.5288 -1.9560 -0.5875 5406TIP3 OH287116 6.174 4.163 5.229 0.1843 0.0823 -0.0962 5406TIP3 H187117 6.167 4.078 5.185 -0.1737 -0.2223 0.5393 5406TIP3 H287118 6.196 4.141 5.320 -2.2247 0.5307 0.6729 5407TIP3 OH287119 7.485 10.662 10.486 -0.0595 1.1400 0.7442 5407TIP3 H187120 7.405 10.610 10.483 0.8412 -0.2567 0.1756 5407TIP3 H287121 7.466 10.738 10.432 -1.1102 0.9887 0.8854 5408TIP3 OH287122 0.598 6.897 0.140 -0.5049 0.0178 -0.3547 5408TIP3 H187123 0.558 6.823 0.186 -1.4096 0.9402 0.4122 5408TIP3 H287124 0.649 6.943 0.208 -0.4690 0.4508 -0.6673 5409TIP3 OH287125 8.668 11.275 2.203 -0.3833 -0.4934 -0.4287 5409TIP3 H187126 8.622 11.195 2.230 -1.0580 -1.0710 -2.9887 5409TIP3 H287127 8.600 11.342 2.205 -0.7592 -0.7956 -1.6838 5410TIP3 OH287128 11.028 8.114 0.797 0.3942 -0.2788 -0.5864 5410TIP3 H187129 11.020 8.169 0.874 1.5742 -2.0059 0.8624 5410TIP3 H287130 10.991 8.030 0.823 1.2794 -1.0549 -1.7095 5411TIP3 OH287131 6.539 3.384 3.409 -0.5571 0.6606 0.3276 5411TIP3 H187132 6.587 3.409 3.330 -0.9447 2.0666 0.5095 5411TIP3 H287133 6.608 3.362 3.472 -0.1470 1.9747 0.3648 5412TIP3 OH287134 4.791 0.812 10.080 -0.2503 0.1507 0.0598 5412TIP3 H187135 4.768 0.893 10.036 -0.9060 -0.7637 -1.3702 5412TIP3 H287136 4.882 0.796 10.056 -0.3349 0.1122 -0.2366 5413TIP3 OH287137 0.539 0.465 15.012 -0.0090 -0.1266 -0.5265 5413TIP3 H187138 0.448 0.450 15.038 0.5134 -0.6693 1.1138 5413TIP3 H287139 0.556 0.398 14.946 -0.8262 0.0213 -0.8929 5414TIP3 OH287140 7.390 9.043 2.712 0.0536 0.2993 0.7061 5414TIP3 H187141 7.352 9.039 2.624 1.3093 1.5436 0.0617 5414TIP3 H287142 7.317 9.029 2.771 -1.2145 1.5786 -0.4959 5415TIP3 OH287143 2.684 5.940 2.028 -0.0135 0.0729 -0.2078 5415TIP3 H187144 2.670 5.997 2.104 0.3415 -0.2634 0.1141 5415TIP3 H287145 2.763 5.890 2.049 -0.0877 -0.2494 -0.6651 5416TIP3 OH287146 3.303 2.556 14.528 -0.8049 -0.1617 0.4942 5416TIP3 H187147 3.211 2.574 14.542 -1.5157 -1.8991 -1.2851 5416TIP3 H287148 3.310 2.539 14.434 1.1661 -0.8528 0.7037 5417TIP3 OH287149 3.869 1.765 10.338 0.5586 -0.7251 -0.1605 5417TIP3 H187150 3.873 1.848 10.385 -1.3202 -0.5390 -0.2765 5417TIP3 H287151 3.780 1.734 10.350 0.4738 -1.4508 -2.2606 5418TIP3 OH287152 9.045 7.153 11.735 0.4302 -0.0079 -0.3275 5418TIP3 H187153 8.950 7.154 11.720 0.4777 -0.4719 -0.7006 5418TIP3 H287154 9.058 7.210 11.811 -0.0699 0.6146 -0.6988 5419TIP3 OH287155 11.355 5.516 4.107 0.0538 -0.2797 -0.1564 5419TIP3 H187156 11.272 5.492 4.148 -0.5366 2.1912 0.2231 5419TIP3 H287157 11.337 5.515 4.013 -0.3429 0.0161 -0.0854 5420TIP3 OH287158 6.942 5.082 1.092 0.0128 0.4720 0.5286 5420TIP3 H187159 6.901 5.107 1.010 0.9485 3.3128 0.8287 5420TIP3 H287160 7.029 5.121 1.089 0.2060 0.3652 2.7330 5421TIP3 OH287161 3.072 2.885 13.596 -0.2396 0.0548 -0.2369 5421TIP3 H187162 3.142 2.821 13.581 0.1394 0.2208 0.7514 5421TIP3 H287163 3.085 2.913 13.687 -2.3614 -0.8458 0.4024 5422TIP3 OH287164 0.008 5.724 11.402 -0.3203 0.4278 -0.0322 5422TIP3 H187165 12.107 5.644 11.357 -1.5135 0.6659 0.1795 5422TIP3 H287166 0.062 5.695 11.476 -0.2904 -0.1286 -0.2731 5423TIP3 OH287167 11.063 6.996 10.495 0.2638 -0.5147 0.2547 5423TIP3 H187168 11.150 6.955 10.504 0.8696 0.1217 -2.0834 5423TIP3 H287169 11.078 7.087 10.520 -0.1698 -0.7639 1.5160 5424TIP3 OH287170 1.020 6.592 4.210 -0.5010 -0.9902 0.2528 5424TIP3 H187171 1.030 6.507 4.251 1.7468 -0.7934 0.2149 5424TIP3 H287172 0.945 6.632 4.254 -0.9072 -2.5491 1.0075 5425TIP3 OH287173 3.796 10.933 10.516 0.4930 0.0423 0.4176 5425TIP3 H187174 3.729 10.995 10.545 -1.7065 -1.5714 -0.9168 5425TIP3 H287175 3.850 10.983 10.455 0.0309 1.1777 0.9101 5426TIP3 OH287176 8.474 1.648 14.184 -0.6540 -0.4389 0.1155 5426TIP3 H187177 8.466 1.662 14.090 0.7531 -1.0360 -0.1182 5426TIP3 H287178 8.384 1.641 14.215 -1.1977 1.2759 -0.9326 5427TIP3 OH287179 10.594 7.059 2.719 -0.3589 0.0956 -0.4367 5427TIP3 H187180 10.647 7.080 2.642 -0.8751 0.6720 -0.6423 5427TIP3 H287181 10.551 6.976 2.696 1.8138 -1.3553 0.4470 5428TIP3 OH287182 7.971 9.382 2.828 0.0960 0.4658 -0.1787 5428TIP3 H187183 8.035 9.325 2.870 -0.0173 0.6641 0.2638 5428TIP3 H287184 8.025 9.446 2.781 0.2822 1.9060 1.8786 5429TIP3 OH287185 8.466 3.340 9.306 -0.1212 0.2042 -0.3058 5429TIP3 H187186 8.433 3.257 9.271 -0.9537 0.2666 0.2870 5429TIP3 H287187 8.549 3.317 9.348 0.8992 0.1307 -2.2691 5430TIP3 OH287188 4.431 11.427 14.617 0.4235 -0.0405 -0.3612 5430TIP3 H187189 4.511 11.405 14.664 0.0979 0.6440 0.5438 5430TIP3 H287190 4.442 11.518 14.591 -0.1749 0.1461 0.0171 5431TIP3 OH287191 6.393 6.107 11.022 -0.6281 0.1266 -0.2543 5431TIP3 H187192 6.363 6.099 10.932 -1.3651 -1.7382 0.1063 5431TIP3 H287193 6.442 6.026 11.039 -0.9956 0.1712 1.1902 5432TIP3 OH287194 8.588 3.549 1.599 0.3340 0.6209 -1.0613 5432TIP3 H187195 8.588 3.496 1.520 -2.0413 -1.2078 0.0345 5432TIP3 H287196 8.519 3.614 1.586 1.9823 2.3709 -1.6322 5433TIP3 OH287197 9.478 2.695 12.006 0.2147 -0.5910 0.0232 5433TIP3 H187198 9.488 2.661 12.095 -1.4802 1.7647 1.2121 5433TIP3 H287199 9.388 2.726 12.002 0.5931 0.3889 -2.1508 5434TIP3 OH287200 6.481 6.161 14.247 -0.2229 0.0757 0.2564 5434TIP3 H187201 6.395 6.131 14.275 -0.1702 -0.2038 0.1296 5434TIP3 H287202 6.471 6.255 14.234 -0.0938 0.3275 1.7806 5435TIP3 OH287203 6.142 11.773 12.652 -0.1892 0.1968 -0.3783 5435TIP3 H187204 6.062 11.750 12.604 -0.3156 -0.4706 0.1398 5435TIP3 H287205 6.125 11.861 12.686 -1.1466 -0.3594 0.6423 5436TIP3 OH287206 2.189 1.088 2.179 0.2375 0.2173 -0.5013 5436TIP3 H187207 2.121 1.028 2.210 1.8194 -2.2540 -1.5199 5436TIP3 H287208 2.222 1.130 2.258 0.8244 -2.2431 0.6731 5437TIP3 OH287209 9.399 9.069 1.848 0.6409 0.2452 -0.9271 5437TIP3 H187210 9.392 9.046 1.755 2.6876 3.3545 -2.0075 5437TIP3 H287211 9.338 9.143 1.858 0.4840 -0.0293 0.2163 5438TIP3 OH287212 9.086 10.683 0.604 0.3114 -0.5214 0.1530 5438TIP3 H187213 9.076 10.594 0.568 2.0759 -0.1430 -1.4039 5438TIP3 H287214 9.074 10.741 0.529 -1.4858 0.6606 1.2692 5439TIP3 OH287215 9.483 2.450 14.930 0.0492 -0.4111 0.2927 5439TIP3 H187216 9.541 2.449 14.854 2.0084 -0.7219 1.7253 5439TIP3 H287217 9.412 2.509 14.905 -0.3026 -1.8084 -2.3957 5440TIP3 OH287218 4.464 7.165 4.863 0.0258 -0.2614 -0.5819 5440TIP3 H187219 4.531 7.166 4.931 0.4800 0.2906 -1.0326 5440TIP3 H287220 4.508 7.127 4.787 0.1532 1.0736 -1.1982 5441TIP3 OH287221 1.634 5.770 15.171 -0.6263 -0.7475 0.3320 5441TIP3 H187222 1.595 5.857 15.177 0.3320 -0.4084 1.9976 5441TIP3 H287223 1.696 5.776 15.099 1.3417 0.7780 2.0335 5442TIP3 OH287224 2.914 10.837 0.580 0.1445 0.1304 0.1215 5442TIP3 H187225 2.938 10.920 0.622 1.6054 -0.0396 -0.3259 5442TIP3 H287226 2.857 10.794 0.644 -0.8342 1.5600 0.2618 5443TIP3 OH287227 10.053 0.936 3.704 0.5562 0.0336 -0.2291 5443TIP3 H187228 9.987 0.931 3.635 1.4859 1.5973 -1.3160 5443TIP3 H287229 10.027 0.870 3.767 -2.3502 0.9127 -0.3437 5444TIP3 OH287230 11.675 3.715 3.121 0.0327 0.2874 0.0866 5444TIP3 H187231 11.709 3.801 3.147 -1.8360 0.5468 1.9077 5444TIP3 H287232 11.749 3.656 3.134 0.5716 1.2041 1.4472 5445TIP3 OH287233 1.839 8.617 10.360 0.6714 0.1000 -0.1677 5445TIP3 H187234 1.756 8.605 10.407 -2.4012 -1.8288 -5.2702 5445TIP3 H287235 1.888 8.537 10.377 -0.0440 -0.2418 0.3491 5446TIP3 OH287236 4.592 9.104 14.350 -0.8689 -0.4220 -0.4033 5446TIP3 H187237 4.628 9.089 14.263 -0.3184 -0.8540 -0.1125 5446TIP3 H287238 4.605 9.197 14.367 2.2136 -0.9111 0.5688 5447TIP3 OH287239 0.169 7.486 3.724 -0.3689 0.0080 0.5243 5447TIP3 H187240 0.149 7.395 3.702 0.3943 -0.0244 -0.1056 5447TIP3 H287241 0.088 7.534 3.707 0.0547 -0.0693 -2.1291 5448TIP3 OH287242 12.030 8.161 11.722 -0.0711 0.4432 -0.1043 5448TIP3 H187243 12.015 8.251 11.695 1.5366 1.0512 0.9056 5448TIP3 H287244 11.955 8.139 11.777 -2.5271 -0.2428 -3.3903 5449TIP3 OH287245 4.013 0.618 4.969 -0.2184 -0.5016 -0.0193 5449TIP3 H187246 3.934 0.639 4.920 -0.9617 -0.4615 1.1596 5449TIP3 H287247 4.055 0.703 4.984 -0.7505 -0.3391 0.6370 5450TIP3 OH287248 3.274 7.997 12.573 -0.3102 -0.3542 0.2997 5450TIP3 H187249 3.309 8.060 12.637 1.8576 -0.4466 -0.7307 5450TIP3 H287250 3.229 7.932 12.627 2.3692 -1.0242 1.9087 5451TIP3 OH287251 4.430 11.108 5.354 -0.1636 -0.6174 -0.0170 5451TIP3 H187252 4.419 11.013 5.348 -2.1430 -0.4275 0.0223 5451TIP3 H287253 4.485 11.121 5.431 1.0311 -1.7578 -0.6401 5452TIP3 OH287254 3.184 3.892 11.144 0.0100 0.6326 -0.2103 5452TIP3 H187255 3.158 3.911 11.234 -0.8623 1.9134 -0.7164 5452TIP3 H287256 3.201 3.797 11.145 0.8033 0.7457 1.4750 5453TIP3 OH287257 4.227 9.284 10.180 0.5897 -0.7848 -0.5828 5453TIP3 H187258 4.259 9.324 10.099 -0.9276 -1.1700 -1.4064 5453TIP3 H287259 4.171 9.351 10.219 3.1831 0.3427 1.4562 5454TIP3 OH287260 6.386 3.190 15.429 0.0065 0.0811 0.5633 5454TIP3 H187261 6.320 3.260 15.430 -0.3457 -0.2149 -0.6257 5454TIP3 H287262 6.394 3.165 15.337 0.8265 -0.7922 0.8519 5455TIP3 OH287263 4.031 11.450 12.242 0.1583 0.0818 -0.2505 5455TIP3 H187264 3.972 11.514 12.201 -0.0337 -0.1878 -0.3921 5455TIP3 H287265 4.118 11.487 12.228 0.1314 -0.1913 -1.2577 5456TIP3 OH287266 10.010 12.105 10.900 -0.5677 0.0087 -0.3352 5456TIP3 H187267 10.042 12.107 10.810 -0.9003 -1.7717 -0.5379 5456TIP3 H287268 10.087 12.081 10.952 -0.6474 -0.1728 -0.2997 5457TIP3 OH287269 9.805 9.764 10.256 -0.2957 0.1080 -0.4871 5457TIP3 H187270 9.793 9.680 10.212 -0.7880 -0.0913 0.0202 5457TIP3 H287271 9.830 9.741 10.345 -0.5024 0.4990 -0.3249 5458TIP3 OH287272 5.391 2.168 9.771 -0.0983 0.4724 0.2202 5458TIP3 H187273 5.307 2.131 9.745 0.3480 1.2905 -2.7363 5458TIP3 H287274 5.375 2.207 9.857 -2.4661 -0.2056 0.1512 5459TIP3 OH287275 10.245 6.112 5.964 0.6363 0.3135 0.9707 5459TIP3 H187276 10.248 6.177 6.035 0.7102 -0.8994 2.1132 5459TIP3 H287277 10.337 6.098 5.942 0.5832 1.3941 -0.0763 5460TIP3 OH287278 10.475 9.796 14.412 0.4355 0.0430 0.1254 5460TIP3 H187279 10.438 9.760 14.492 0.2180 -0.5701 -0.2449 5460TIP3 H287280 10.481 9.722 14.352 0.8694 0.4337 -0.3293 5461TIP3 OH287281 0.018 9.822 2.549 0.6674 0.1616 -0.2412 5461TIP3 H187282 0.023 9.729 2.529 -0.7995 0.2859 -1.3683 5461TIP3 H287283 12.085 9.827 2.626 -1.1648 0.2076 -1.5197 5462TIP3 OH287284 5.075 11.453 13.735 0.2408 -0.3567 0.1264 5462TIP3 H187285 5.085 11.397 13.658 3.5649 0.3816 -0.1405 5462TIP3 H287286 5.150 11.512 13.731 -2.2847 3.2748 1.1297 5463TIP3 OH287287 8.584 4.058 14.585 -0.5154 -0.1739 0.4520 5463TIP3 H187288 8.654 4.104 14.632 0.1571 1.1558 -1.6889 5463TIP3 H287289 8.622 3.974 14.560 0.4487 0.5921 -0.8110 5464TIP3 OH287290 8.931 10.444 9.382 -0.0630 0.3408 -0.6089 5464TIP3 H187291 8.989 10.372 9.358 -0.8294 -1.0904 1.4952 5464TIP3 H287292 8.846 10.419 9.345 -0.3963 -0.0518 0.3669 5465TIP3 OH287293 7.722 6.910 13.813 -0.0789 -0.7594 0.0091 5465TIP3 H187294 7.701 7.002 13.829 0.2322 -0.5910 -0.5013 5465TIP3 H287295 7.643 6.862 13.839 -0.2915 -0.3360 0.1526 5466TIP3 OH287296 4.978 1.183 13.718 0.2245 0.3287 0.3919 5466TIP3 H187297 5.050 1.207 13.660 0.0091 -0.0582 -0.0402 5466TIP3 H287298 4.899 1.213 13.673 -0.1680 -2.0916 -0.7035 5467TIP3 OH287299 5.763 0.328 4.239 0.3479 0.0132 1.1144 5467TIP3 H187300 5.686 0.274 4.220 -0.7398 2.0216 -0.7204 5467TIP3 H287301 5.819 0.318 4.162 0.1991 1.2976 0.8106 5468TIP3 OH287302 4.956 10.986 10.747 -0.2755 0.3182 0.1744 5468TIP3 H187303 5.031 10.984 10.808 -0.5331 2.5290 0.6804 5468TIP3 H287304 4.995 10.972 10.661 0.5974 0.4905 0.5247 5469TIP3 OH287305 10.237 6.407 2.136 0.5512 -0.3023 0.1700 5469TIP3 H187306 10.259 6.383 2.046 1.5802 0.3221 0.2357 5469TIP3 H287307 10.319 6.393 2.185 0.1208 -0.2298 0.9259 5470TIP3 OH287308 1.791 4.230 0.139 -0.3847 0.1289 0.0024 5470TIP3 H187309 1.822 4.320 0.148 1.7371 -0.6072 0.4964 5470TIP3 H287310 1.847 4.192 0.071 -0.7503 -1.0290 0.3194 5471TIP3 OH287311 1.443 4.197 5.364 -0.0026 0.1224 0.2796 5471TIP3 H187312 1.517 4.256 5.374 0.4379 -0.3723 0.0065 5471TIP3 H287313 1.469 4.117 5.410 0.6111 -0.8946 -1.6808 5472TIP3 OH287314 1.161 1.500 11.195 -0.5874 -0.3868 -0.4746 5472TIP3 H187315 1.207 1.437 11.250 1.3048 0.6963 -0.7393 5472TIP3 H287316 1.168 1.583 11.242 -1.2520 0.0383 -1.0988 5473TIP3 OH287317 9.863 2.780 14.017 0.1870 0.3860 -0.2187 5473TIP3 H187318 9.919 2.755 13.944 1.2348 0.5698 0.5101 5473TIP3 H287319 9.828 2.697 14.050 -1.3471 0.3686 -1.6964 5474TIP3 OH287320 4.409 1.580 12.620 0.1988 0.6054 0.4454 5474TIP3 H187321 4.347 1.649 12.644 1.4410 1.5030 1.1113 5474TIP3 H287322 4.494 1.612 12.647 0.9070 -0.8922 0.1146 5475TIP3 OH287323 5.294 9.580 10.728 -0.0335 -0.2688 -0.0597 5475TIP3 H187324 5.269 9.631 10.651 -1.6199 -1.0941 -0.1239 5475TIP3 H287325 5.270 9.634 10.802 -1.0156 -0.5906 -0.1349 5476TIP3 OH287326 0.662 5.490 4.131 -0.0339 0.8586 0.1480 5476TIP3 H187327 0.715 5.450 4.062 -0.2996 1.1155 -0.2058 5476TIP3 H287328 0.686 5.583 4.130 -0.7839 1.0567 -0.2915 5477TIP3 OH287329 1.775 5.292 10.614 0.1583 -0.3258 -0.6580 5477TIP3 H187330 1.746 5.365 10.668 -0.2128 -1.5203 0.8383 5477TIP3 H287331 1.855 5.324 10.572 -2.1220 2.3706 -3.3978 5478TIP3 OH287332 9.213 10.175 3.942 0.4067 -0.8617 -0.3051 5478TIP3 H187333 9.127 10.216 3.939 0.3140 -1.0866 -0.7261 5478TIP3 H287334 9.273 10.244 3.913 0.3026 -0.8791 -0.5629 5479TIP3 OH287335 1.722 3.870 5.094 0.0742 0.4731 -0.1642 5479TIP3 H187336 1.718 3.891 5.001 -0.5859 -0.4755 -0.3654 5479TIP3 H287337 1.638 3.828 5.113 0.8737 -0.8942 0.4584 5480TIP3 OH287338 3.829 7.672 13.898 0.2163 0.0698 0.0292 5480TIP3 H187339 3.898 7.722 13.940 -0.0387 -0.2837 0.8988 5480TIP3 H287340 3.797 7.729 13.828 0.8183 0.5755 0.1604 5481TIP3 OH287341 3.744 5.273 14.365 0.1681 -0.4528 0.2294 5481TIP3 H187342 3.795 5.353 14.369 0.2627 -0.4887 -0.1789 5481TIP3 H287343 3.721 5.254 14.456 -0.2737 0.3035 0.2839 5482TIP3 OH287344 3.582 9.147 5.985 0.2270 0.4646 0.0212 5482TIP3 H187345 3.530 9.162 6.064 2.4911 -0.4282 1.8207 5482TIP3 H287346 3.640 9.223 5.980 0.7231 0.0748 -0.2363 5483TIP3 OH287347 5.316 3.007 0.473 0.2968 -0.6661 0.0007 5483TIP3 H187348 5.351 2.923 0.504 -1.7539 -1.9603 -0.9367 5483TIP3 H287349 5.390 3.050 0.432 1.2165 -2.4582 -0.3456 5484TIP3 OH287350 0.356 8.825 10.168 -0.4017 -0.5770 -0.0459 5484TIP3 H187351 0.424 8.875 10.123 0.4753 0.3174 2.1281 5484TIP3 H287352 0.303 8.891 10.213 1.7644 -1.3896 4.2693 5485TIP3 OH287353 1.327 9.362 12.848 0.7188 -0.0485 0.1775 5485TIP3 H187354 1.271 9.318 12.912 -1.9358 0.1678 -1.8327 5485TIP3 H287355 1.377 9.292 12.808 -1.5286 -1.0062 -1.1408 5486TIP3 OH287356 1.728 6.604 4.154 0.1699 -0.1298 -0.6253 5486TIP3 H187357 1.723 6.579 4.062 0.6772 1.4412 -1.1109 5486TIP3 H287358 1.644 6.645 4.173 -0.0824 -0.7993 -0.2669 5487TIP3 OH287359 7.170 8.732 14.662 -0.4583 0.4948 -0.2536 5487TIP3 H187360 7.090 8.686 14.637 0.9555 -1.0940 -2.1559 5487TIP3 H287361 7.195 8.781 14.584 1.0021 0.0612 -0.0958 5488TIP3 OH287362 11.572 3.200 4.158 0.1201 0.3391 -0.4474 5488TIP3 H187363 11.552 3.107 4.167 -1.8226 0.8001 0.6314 5488TIP3 H287364 11.557 3.236 4.246 0.3268 1.7697 -0.9686 5489TIP3 OH287365 11.484 6.393 0.066 -0.6643 -0.4263 -0.3653 5489TIP3 H187366 11.574 6.367 0.047 -0.9748 -1.4955 -0.3984 5489TIP3 H287367 11.489 6.488 0.080 1.0222 -0.8541 2.6897 5490TIP3 OH287368 0.622 4.825 11.080 -0.2915 0.0896 -0.0262 5490TIP3 H187369 0.585 4.804 11.166 -0.0509 -0.9990 -0.1715 5490TIP3 H287370 0.612 4.744 11.030 0.1939 0.5066 -0.8047 5491TIP3 OH287371 4.531 9.577 2.752 0.1693 -0.0588 -0.6803 5491TIP3 H187372 4.598 9.511 2.772 0.9322 1.0967 0.8403 5491TIP3 H287373 4.575 9.639 2.694 0.7094 1.0546 0.8373 5492TIP3 OH287374 7.137 0.392 13.869 -0.6539 0.6399 0.4551 5492TIP3 H187375 7.158 0.410 13.960 0.0150 -1.7725 0.8472 5492TIP3 H287376 7.112 0.477 13.833 -1.3897 1.5875 2.9829 5493TIP3 OH287377 7.754 9.572 1.407 -0.2240 -0.3108 0.8054 5493TIP3 H187378 7.796 9.525 1.335 -0.4487 0.0317 0.4495 5493TIP3 H287379 7.711 9.504 1.458 1.8724 -0.8659 1.9617 5494TIP3 OH287380 1.794 3.312 0.462 0.6594 0.0483 0.0895 5494TIP3 H187381 1.888 3.301 0.448 0.6225 -0.3037 0.1101 5494TIP3 H287382 1.754 3.246 0.406 0.3742 1.0437 -0.9281 5495TIP3 OH287383 3.959 5.342 12.185 -0.6807 0.0167 0.0594 5495TIP3 H187384 3.990 5.292 12.109 1.2760 3.5116 -1.6744 5495TIP3 H287385 4.039 5.361 12.234 -1.0893 2.5474 -0.1555 5496TIP3 OH287386 9.615 11.916 9.416 0.4023 -0.0006 -0.1049 5496TIP3 H187387 9.551 11.923 9.346 -0.4169 0.4323 0.6681 5496TIP3 H287388 9.677 11.850 9.385 -1.1604 -1.4480 -0.3080 5497TIP3 OH287389 0.155 10.584 2.756 0.1815 -0.0118 -0.1844 5497TIP3 H187390 0.087 10.524 2.785 0.6838 -1.1626 -1.2788 5497TIP3 H287391 0.128 10.669 2.789 -1.2127 -0.6245 0.3202 5498TIP3 OH287392 4.970 2.367 0.827 0.7667 -0.1319 0.2878 5498TIP3 H187393 5.002 2.414 0.904 1.3509 0.6965 -0.4462 5498TIP3 H287394 4.939 2.435 0.768 -1.6447 -0.8490 0.5986 5499TIP3 OH287395 0.792 8.840 13.940 -0.1422 -0.1721 0.0859 5499TIP3 H187396 0.857 8.866 14.006 1.1145 -0.6737 -0.9248 5499TIP3 H287397 0.720 8.802 13.991 -0.4087 1.8659 1.3490 5500TIP3 OH287398 1.677 8.268 11.393 0.0429 -0.5860 -0.1327 5500TIP3 H187399 1.650 8.206 11.325 -0.2726 -1.3355 0.6627 5500TIP3 H287400 1.595 8.296 11.433 0.1152 1.0156 -1.0408 5501TIP3 OH287401 9.614 3.759 10.224 0.0326 0.1134 -0.7459 5501TIP3 H187402 9.706 3.764 10.199 0.3340 -0.0796 0.2994 5501TIP3 H287403 9.584 3.677 10.185 0.0880 0.5529 -1.7427 5502TIP3 OH287404 11.379 8.425 11.311 0.6520 -0.8161 0.1630 5502TIP3 H187405 11.349 8.354 11.368 1.8786 -1.9571 -0.5548 5502TIP3 H287406 11.459 8.391 11.271 0.0830 0.1232 -1.8794 5503TIP3 OH287407 12.031 11.487 5.987 -0.2422 0.3229 0.3014 5503TIP3 H187408 11.972 11.557 5.958 0.4300 0.4782 -0.7189 5503TIP3 H287409 12.117 11.529 5.993 0.2864 -0.5328 -0.9118 5504TIP3 OH287410 6.732 6.595 12.453 -0.0898 0.4159 0.2137 5504TIP3 H187411 6.802 6.601 12.517 -0.6529 -0.0417 0.8935 5504TIP3 H287412 6.753 6.517 12.402 0.9399 1.3805 -0.9012 5505TIP3 OH287413 5.190 0.756 3.206 0.7023 -0.2568 -0.1112 5505TIP3 H187414 5.158 0.757 3.296 0.1844 3.1428 -0.2228 5505TIP3 H287415 5.282 0.783 3.213 0.4279 0.8421 -0.6485 5506TIP3 OH287416 11.356 4.058 14.414 -0.5722 -0.0783 -0.0164 5506TIP3 H187417 11.320 3.995 14.476 0.1916 0.2477 0.7998 5506TIP3 H287418 11.373 4.007 14.335 1.7650 -1.3958 1.2175 5507TIP3 OH287419 9.656 7.719 14.608 -0.3066 0.0772 0.4981 5507TIP3 H187420 9.735 7.739 14.658 0.4101 -0.7670 -0.2663 5507TIP3 H287421 9.647 7.624 14.615 -0.3627 -0.0153 -0.7307 5508TIP3 OH287422 8.608 10.762 10.448 -0.0231 -0.5840 -0.3641 5508TIP3 H187423 8.523 10.801 10.426 0.2210 0.4747 0.4654 5508TIP3 H287424 8.672 10.824 10.412 0.3745 -0.0976 1.1191 5509TIP3 OH287425 10.903 3.571 6.082 0.2648 0.4389 0.1647 5509TIP3 H187426 10.920 3.645 6.141 1.3078 -0.5740 1.1853 5509TIP3 H287427 10.809 3.575 6.065 0.4612 2.5989 -0.6491 5510TIP3 OH287428 9.231 3.118 2.586 -0.0612 -0.1051 0.0975 5510TIP3 H187429 9.310 3.073 2.557 0.3329 -0.0120 0.9856 5510TIP3 H287430 9.185 3.142 2.505 -0.0941 -1.7410 -0.4015 5511TIP3 OH287431 3.688 3.482 0.321 -0.7193 -0.1560 -0.1889 5511TIP3 H187432 3.687 3.454 0.230 -1.3821 1.1517 -0.6164 5511TIP3 H287433 3.631 3.420 0.367 -1.1936 -0.2286 -0.8687 5512TIP3 OH287434 0.819 12.088 1.542 0.0798 -0.1561 0.1919 5512TIP3 H187435 0.908 12.113 1.516 0.3054 -1.4879 -0.4133 5512TIP3 H287436 0.770 0.046 1.543 0.6051 0.2650 -2.3014 5513TIP3 OH287437 1.693 10.706 15.103 -0.0335 -0.3403 -0.7231 5513TIP3 H187438 1.666 10.754 15.025 -0.1782 0.1619 -0.3678 5513TIP3 H287439 1.772 10.659 15.077 1.2685 1.6204 -0.5385 5514TIP3 OH287440 8.171 10.996 0.219 0.1047 0.4242 0.4648 5514TIP3 H187441 8.133 10.995 0.131 1.0859 0.8985 0.0282 5514TIP3 H287442 8.145 11.081 0.255 -0.2483 0.2533 0.6259 5515TIP3 OH287443 10.174 2.388 12.058 -0.3861 -0.6607 0.0543 5515TIP3 H187444 10.199 2.375 12.150 3.2783 -0.8090 -0.8310 5515TIP3 H287445 10.197 2.306 12.015 -1.9981 -0.5669 -1.0768 5516TIP3 OH287446 8.478 5.757 9.153 0.6677 0.4165 -0.5527 5516TIP3 H187447 8.495 5.851 9.159 -0.3959 0.7195 -1.8371 5516TIP3 H287448 8.423 5.738 9.230 1.4827 0.6810 0.1125 5517TIP3 OH287449 4.715 5.042 14.464 -0.3427 0.1687 -0.3329 5517TIP3 H187450 4.660 5.027 14.541 0.7324 1.8976 0.8586 5517TIP3 H287451 4.704 5.135 14.444 0.1437 -0.0425 -1.6809 5518TIP3 OH287452 6.430 0.598 10.953 0.3333 0.1844 0.7527 5518TIP3 H187453 6.473 0.598 10.868 0.8600 1.3388 0.9874 5518TIP3 H287454 6.455 0.515 10.993 2.9907 1.0574 1.1429 5519TIP3 OH287455 7.631 10.098 1.224 0.3304 -0.5508 -0.6802 5519TIP3 H187456 7.723 10.119 1.211 -0.0251 0.7469 -1.2872 5519TIP3 H287457 7.618 10.016 1.176 1.5871 -1.8372 1.0645 5520TIP3 OH287458 9.715 2.568 14.342 -0.1358 -0.4756 -0.0539 5520TIP3 H187459 9.712 2.569 14.246 0.5117 0.7717 -0.0929 5520TIP3 H287460 9.783 2.504 14.363 -0.6874 -1.1872 -0.3970 5521TIP3 OH287461 1.269 6.228 12.490 -0.0277 -0.4584 0.1050 5521TIP3 H187462 1.247 6.311 12.534 -2.4461 -1.0729 0.1738 5521TIP3 H287463 1.289 6.254 12.400 1.4507 0.4208 0.6582 5522TIP3 OH287464 2.514 6.114 4.988 -0.2272 0.3715 0.0731 5522TIP3 H187465 2.480 6.144 5.072 0.9900 -0.1847 0.8056 5522TIP3 H287466 2.530 6.195 4.938 -1.2305 0.6891 0.2465 5523TIP3 OH287467 6.762 4.033 14.413 0.0362 0.7354 -0.5158 5523TIP3 H187468 6.721 4.103 14.362 -1.0213 0.0524 -0.6345 5523TIP3 H287469 6.846 4.019 14.370 -0.3996 0.8686 -1.4536 5524TIP3 OH287470 8.767 5.828 11.059 -0.0394 0.4353 -0.3764 5524TIP3 H187471 8.718 5.904 11.027 -0.3151 -0.1291 -1.3356 5524TIP3 H287472 8.848 5.828 11.008 0.3710 0.6004 0.2660 5525TIP3 OH287473 7.037 2.063 8.542 0.4887 -0.2142 0.2197 5525TIP3 H187474 7.076 1.993 8.593 -0.9883 -0.6419 0.8157 5525TIP3 H287475 6.969 2.019 8.490 -0.2067 0.7023 0.3294 5526TIP3 OH287476 5.745 0.166 5.829 0.1417 0.5777 -0.1308 5526TIP3 H187477 5.715 0.256 5.838 1.3101 0.9923 -0.1316 5526TIP3 H287478 5.793 0.164 5.746 -0.1928 -0.1433 -0.3180 5527TIP3 OH287479 1.734 0.545 13.347 0.3303 0.4075 0.3413 5527TIP3 H187480 1.729 0.583 13.259 -1.2031 -1.5484 -0.4929 5527TIP3 H287481 1.649 0.566 13.386 0.5615 0.2679 0.9196 5528TIP3 OH287482 5.794 5.777 10.466 -0.5154 0.1583 -0.2020 5528TIP3 H187483 5.738 5.853 10.483 0.7095 1.6288 -2.3296 5528TIP3 H287484 5.768 5.747 10.379 -0.0849 -1.0676 0.0807 5529TIP3 OH287485 1.739 0.870 15.041 -0.3655 0.2348 -0.0902 5529TIP3 H187486 1.705 0.793 14.994 0.7173 -0.4759 0.2599 5529TIP3 H287487 1.809 0.903 14.986 0.0379 0.1864 0.3925 5530TIP3 OH287488 0.834 3.222 3.815 -0.2144 0.2856 -0.1010 5530TIP3 H187489 0.867 3.198 3.729 -0.1988 0.2452 -0.0835 5530TIP3 H287490 0.774 3.295 3.798 2.6366 2.9367 0.2057 5531TIP3 OH287491 5.555 1.807 12.951 0.2980 -0.3818 0.7624 5531TIP3 H187492 5.602 1.879 12.993 -1.2172 0.3605 1.2594 5531TIP3 H287493 5.544 1.835 12.860 2.3289 -1.3537 0.1780 5532TIP3 OH287494 2.412 11.796 11.023 0.3213 -0.0277 0.5187 5532TIP3 H187495 2.414 11.749 11.106 -1.1066 0.0984 0.6604 5532TIP3 H287496 2.384 11.885 11.047 1.0071 0.3311 0.0242 5533TIP3 OH287497 11.568 0.114 13.727 0.2313 -0.5415 -0.0062 5533TIP3 H187498 11.590 0.166 13.804 -0.9607 0.4399 -0.2911 5533TIP3 H287499 11.517 0.040 13.762 0.1268 -0.3731 0.2005 5534TIP3 OH287500 5.405 7.111 14.980 0.2900 -0.2728 -0.5376 5534TIP3 H187501 5.321 7.079 15.014 0.2017 -1.0765 -1.4656 5534TIP3 H287502 5.393 7.206 14.972 0.7744 0.2159 2.8837 5535TIP3 OH287503 6.997 9.494 11.568 -0.8277 0.2529 0.3067 5535TIP3 H187504 7.075 9.540 11.596 0.8115 -2.1298 -0.0561 5535TIP3 H287505 6.983 9.426 11.634 -1.8823 -0.1194 -0.2590 5536TIP3 OH287506 12.054 8.730 13.849 -0.2100 0.7439 0.4058 5536TIP3 H187507 12.050 8.663 13.780 1.0800 -0.6731 1.6510 5536TIP3 H287508 11.963 8.742 13.876 -0.5099 -0.1214 -0.1827 5537TIP3 OH287509 9.906 6.765 0.394 1.0090 0.5454 -0.6661 5537TIP3 H187510 9.959 6.814 0.457 0.5480 1.0836 -0.6862 5537TIP3 H287511 9.921 6.808 0.310 1.5483 -0.1142 -0.9144 5538TIP3 OH287512 0.753 4.461 13.598 -0.0146 -0.3623 -0.0465 5538TIP3 H187513 0.683 4.436 13.538 -1.5510 0.9006 1.1341 5538TIP3 H287514 0.712 4.523 13.658 1.8265 -0.5056 1.4478 5539TIP3 OH287515 2.905 7.460 13.167 0.2524 0.1227 0.6808 5539TIP3 H187516 2.953 7.384 13.200 0.7307 -0.1624 -0.5957 5539TIP3 H287517 2.973 7.521 13.138 -0.1250 0.1300 -0.2410 5540TIP3 OH287518 10.013 11.776 2.730 -0.0307 0.5542 -0.7123 5540TIP3 H187519 10.053 11.722 2.798 -0.0698 -1.3885 -2.1454 5540TIP3 H287520 9.923 11.745 2.724 0.1634 0.1593 -2.1006 5541TIP3 OH287521 9.574 10.656 10.039 0.3118 -0.1146 -0.5306 5541TIP3 H187522 9.484 10.635 10.015 0.5727 -0.2000 -1.4795 5541TIP3 H287523 9.622 10.653 9.956 1.3250 -0.7820 0.0520 5542TIP3 OH287524 6.626 8.237 10.584 -0.5215 -0.3971 0.2321 5542TIP3 H187525 6.546 8.196 10.551 -1.9929 1.3738 1.4538 5542TIP3 H287526 6.687 8.164 10.595 -2.6439 -2.1235 1.2406 5543TIP3 OH287527 1.456 6.547 5.155 -0.0963 -0.4750 -0.5933 5543TIP3 H187528 1.423 6.626 5.112 -0.1319 -0.6563 -0.9016 5543TIP3 H287529 1.477 6.487 5.083 1.2385 -0.2416 -0.4121 5544TIP3 OH287530 4.803 11.864 11.380 -0.1209 -0.1461 0.1911 5544TIP3 H187531 4.807 11.959 11.376 0.1242 -0.1239 0.7938 5544TIP3 H287532 4.894 11.836 11.371 -0.4344 -0.4983 -3.1350 5545TIP3 OH287533 9.836 10.257 12.764 0.3140 -0.1021 -0.0315 5545TIP3 H187534 9.864 10.243 12.855 0.1312 -1.5850 -0.1851 5545TIP3 H287535 9.745 10.225 12.762 -0.0494 0.9207 -0.4966 5546TIP3 OH287536 2.138 10.291 14.619 0.4861 -0.6701 0.0391 5546TIP3 H187537 2.189 10.248 14.687 -1.9465 -2.5642 0.8289 5546TIP3 H287538 2.074 10.344 14.667 -0.7109 -1.3425 -0.7618 5547TIP3 OH287539 9.015 2.292 11.365 -0.6249 -0.0929 0.1967 5547TIP3 H187540 9.006 2.376 11.410 -1.9430 -0.2789 0.3034 5547TIP3 H287541 9.097 2.300 11.316 -0.2543 0.8979 0.9513 5548TIP3 OH287542 8.849 7.974 13.681 0.3197 -0.8890 0.4871 5548TIP3 H187543 8.914 8.024 13.731 -0.5749 -1.1763 2.0119 5548TIP3 H287544 8.895 7.948 13.601 1.0709 1.6436 0.0047 5549TIP3 OH287545 4.277 8.582 5.392 -0.5638 0.5687 -0.3544 5549TIP3 H187546 4.224 8.572 5.313 -0.5223 2.2672 -0.6462 5549TIP3 H287547 4.344 8.514 5.385 -0.2543 0.9844 -2.0521 5550TIP3 OH287548 0.853 2.018 15.159 0.1020 0.0385 -0.2238 5550TIP3 H187549 0.922 2.015 15.226 -1.5943 0.2774 1.6198 5550TIP3 H287550 0.796 2.089 15.187 0.4944 1.7239 -3.2003 5551TIP3 OH287551 3.543 4.231 12.327 0.1753 0.0825 0.6068 5551TIP3 H187552 3.545 4.267 12.415 0.5717 1.1109 0.1944 5551TIP3 H287553 3.526 4.306 12.270 1.3121 -0.3106 -0.3025 5552TIP3 OH287554 8.264 10.867 12.472 0.0944 0.2365 0.1467 5552TIP3 H187555 8.251 10.778 12.439 0.5135 0.7476 -1.4757 5552TIP3 H287556 8.332 10.857 12.539 1.3574 -0.4705 -1.1633 5553TIP3 OH287557 5.606 5.189 5.625 -0.0227 0.4549 -0.0701 5553TIP3 H187558 5.688 5.165 5.668 -0.4236 1.3033 1.2097 5553TIP3 H287559 5.598 5.283 5.638 -0.1837 0.7392 -2.0076 5554TIP3 OH287560 11.778 1.972 12.029 0.1763 -0.1247 0.7816 5554TIP3 H187561 11.717 1.916 12.077 -0.5611 0.3473 0.4156 5554TIP3 H287562 11.734 2.057 12.024 1.0890 0.3724 0.9423 5555TIP3 OH287563 4.233 9.920 12.253 -0.1631 0.1100 -0.4302 5555TIP3 H187564 4.243 9.846 12.313 0.9551 0.1784 -0.5140 5555TIP3 H287565 4.255 9.997 12.305 3.8159 -0.0522 -1.5757 5556TIP3 OH287566 1.767 8.281 3.131 -0.1072 -0.5598 0.1793 5556TIP3 H187567 1.790 8.311 3.220 -0.9596 -0.5086 0.3902 5556TIP3 H287568 1.786 8.187 3.132 -0.0699 -0.5519 0.3975 5557TIP3 OH287569 2.493 5.494 12.466 0.3889 -0.4813 -0.4524 5557TIP3 H187570 2.512 5.550 12.541 -1.1328 -0.4207 -0.0879 5557TIP3 H287571 2.443 5.550 12.406 -1.6396 -1.5547 0.1643 5558TIP3 OH287572 2.947 9.016 0.204 0.0366 0.3315 0.1765 5558TIP3 H187573 3.012 9.057 0.146 -0.6135 -0.0342 -0.8288 5558TIP3 H287574 2.963 9.057 0.289 1.8247 -0.0082 0.0511 5559TIP3 OH287575 5.093 5.089 2.768 0.4075 -0.2631 0.5528 5559TIP3 H187576 5.151 5.091 2.844 2.4932 1.5394 -0.9678 5559TIP3 H287577 5.073 5.181 2.752 -1.9661 -0.7700 0.2872 5560TIP3 OH287578 9.402 5.476 4.525 -0.2612 0.0501 -0.2270 5560TIP3 H187579 9.425 5.564 4.494 -1.2937 1.0346 1.6102 5560TIP3 H287580 9.308 5.469 4.507 -0.3720 -0.2907 0.4619 5561TIP3 OH287581 10.918 3.556 5.329 -0.1540 0.7989 -0.5536 5561TIP3 H187582 10.920 3.463 5.354 -1.5607 0.7889 -0.3964 5561TIP3 H287583 10.949 3.602 5.407 0.0837 0.4869 -0.4600 5562TIP3 OH287584 11.454 11.246 0.665 0.0596 0.0951 -0.0590 5562TIP3 H187585 11.462 11.171 0.605 0.8053 1.4239 -1.7001 5562TIP3 H287586 11.367 11.282 0.646 0.2867 0.5022 -0.3579 5563TIP3 OH287587 1.556 7.219 2.953 -0.0577 0.1116 0.6762 5563TIP3 H187588 1.648 7.209 2.980 0.0142 1.3072 0.9572 5563TIP3 H287589 1.506 7.180 3.024 0.2187 -0.0427 0.7903 5564TIP3 OH287590 8.807 5.722 15.360 0.0825 -0.3615 0.2699 5564TIP3 H187591 8.755 5.654 15.404 -0.4319 -0.6149 -0.7089 5564TIP3 H287592 8.852 5.676 15.290 -1.8104 0.5840 -1.6952 5565TIP3 OH287593 0.848 10.951 14.449 -0.5627 -0.0018 0.2074 5565TIP3 H187594 0.800 10.941 14.366 1.2484 2.8298 -1.3217 5565TIP3 H287595 0.786 10.921 14.515 -2.6648 -0.9574 -2.0102 5566TIP3 OH287596 11.623 2.121 1.351 -0.5483 -0.4598 -0.3764 5566TIP3 H187597 11.703 2.168 1.329 -0.1651 -1.6144 -1.5371 5566TIP3 H287598 11.554 2.168 1.303 -0.0773 -1.4218 -2.0727 5567TIP3 OH287599 5.096 0.074 13.046 -0.5128 -0.0965 0.4056 5567TIP3 H187600 5.023 0.060 12.987 1.1368 -1.2252 -1.5031 5567TIP3 H287601 5.132 0.159 13.020 0.8341 -1.0417 -1.0506 5568TIP3 OH287602 9.467 0.914 2.081 0.0828 0.0600 -0.0652 5568TIP3 H187603 9.490 0.856 2.008 0.4940 0.9819 -0.6907 5568TIP3 H287604 9.498 0.868 2.159 0.9740 -0.2742 -0.6039 5569TIP3 OH287605 1.829 6.977 12.517 -0.2622 0.0803 -0.3117 5569TIP3 H187606 1.893 6.979 12.588 0.5459 -0.7329 -0.9947 5569TIP3 H287607 1.775 7.056 12.530 2.5089 2.3054 -1.2117 5570TIP3 OH287608 0.735 5.233 1.613 -0.1120 0.3591 -0.1836 5570TIP3 H187609 0.817 5.189 1.637 0.2483 0.7466 -0.6712 5570TIP3 H287610 0.683 5.232 1.694 0.3660 0.0848 0.1281 5571TIP3 OH287611 8.078 0.036 10.080 0.5458 0.1224 -0.3785 5571TIP3 H187612 8.059 0.129 10.090 -2.7054 -0.3842 -0.6613 5571TIP3 H287613 8.042 12.119 10.159 -0.0904 -1.0654 -1.2384 5572TIP3 OH287614 1.342 7.780 14.587 -0.3452 0.8092 -0.3831 5572TIP3 H187615 1.328 7.739 14.502 0.4722 0.4419 -0.3555 5572TIP3 H287616 1.425 7.828 14.576 0.8290 -0.8440 0.7612 5573TIP3 OH287617 7.391 6.210 11.070 0.4012 0.1446 0.2264 5573TIP3 H187618 7.456 6.144 11.095 -0.4683 -0.8940 -0.1856 5573TIP3 H287619 7.325 6.206 11.140 -0.3448 -0.4088 -0.4894 5574TIP3 OH287620 4.105 6.339 12.038 0.2993 0.3583 -0.3306 5574TIP3 H187621 4.052 6.390 11.977 0.3784 0.4079 -0.3574 5574TIP3 H287622 4.067 6.251 12.036 0.0936 0.4455 -0.1977 5575TIP3 OH287623 11.681 0.113 4.251 -0.6342 -0.0700 -0.8310 5575TIP3 H187624 11.773 0.088 4.247 -1.2565 -2.8577 -0.0697 5575TIP3 H287625 11.663 0.152 4.165 0.6559 -1.9142 -2.0231 5576TIP3 OH287626 6.688 11.508 13.080 -0.5636 0.0182 0.3699 5576TIP3 H187627 6.597 11.526 13.104 -1.4285 -1.9517 -1.1188 5576TIP3 H287628 6.736 11.516 13.163 -2.1809 0.4822 1.3256 5577TIP3 OH287629 7.990 5.548 4.246 -0.8080 0.0719 0.5171 5577TIP3 H187630 7.946 5.522 4.327 -0.2773 -1.3066 0.3934 5577TIP3 H287631 8.022 5.466 4.209 1.2223 0.9285 0.2337 5578TIP3 OH287632 11.338 2.819 1.208 0.8874 -0.0836 -0.0418 5578TIP3 H187633 11.312 2.846 1.296 1.1628 0.1746 -0.0380 5578TIP3 H287634 11.259 2.780 1.171 0.3016 1.2458 -0.2478 5579TIP3 OH287635 4.070 7.279 10.318 -0.6652 -0.0966 -0.3320 5579TIP3 H187636 4.150 7.230 10.297 -0.0988 -0.1437 1.6615 5579TIP3 H287637 4.090 7.369 10.295 -0.4733 -0.2865 -0.9302 5580TIP3 OH287638 6.880 10.776 0.960 0.1158 0.2309 -0.6233 5580TIP3 H187639 6.857 10.757 1.050 -0.9531 1.2571 -0.6646 5580TIP3 H287640 6.967 10.816 0.966 0.5488 -0.7271 -0.1783 5581TIP3 OH287641 4.106 3.929 1.536 0.2427 0.1208 0.1710 5581TIP3 H187642 4.120 3.842 1.498 0.8561 1.3979 -2.7593 5581TIP3 H287643 4.189 3.975 1.523 0.3886 0.8025 2.9033 5582TIP3 OH287644 8.871 1.852 13.417 0.7900 -0.0786 -0.2610 5582TIP3 H187645 8.804 1.870 13.351 0.5567 -1.5804 -0.4877 5582TIP3 H287646 8.947 1.902 13.388 0.8481 -1.0682 -1.9716 5583TIP3 OH287647 9.576 9.583 0.676 -0.3627 -0.2909 0.4958 5583TIP3 H187648 9.529 9.583 0.593 2.5096 0.0060 -1.2770 5583TIP3 H287649 9.597 9.675 0.693 -0.6893 -0.3770 1.4159 5584TIP3 OH287650 7.754 8.651 12.381 0.3682 -0.9053 -0.8184 5584TIP3 H187651 7.697 8.721 12.413 0.1586 -1.5383 0.2568 5584TIP3 H287652 7.796 8.617 12.460 1.4971 -1.1072 -1.4801 5585TIP3 OH287653 0.082 9.052 0.950 0.2086 -0.1251 -0.0378 5585TIP3 H187654 0.178 9.056 0.952 0.3480 -1.8236 -1.0806 5585TIP3 H287655 0.060 8.986 1.017 -0.1622 -0.3703 -0.3999 5586TIP3 OH287656 1.761 7.059 14.985 -0.2926 -0.2572 -0.3030 5586TIP3 H187657 1.711 6.981 15.011 -1.5804 0.5700 -0.2136 5586TIP3 H287658 1.755 7.061 14.890 1.9078 -1.6406 -0.5323 5587TIP3 OH287659 11.409 7.294 12.620 -0.6550 0.7000 -0.3628 5587TIP3 H187660 11.328 7.328 12.658 0.9539 1.1289 2.9785 5587TIP3 H287661 11.434 7.359 12.554 -0.7038 3.0334 1.7939 5588TIP3 OH287662 6.218 11.703 4.724 -0.0424 -0.2949 -0.3326 5588TIP3 H187663 6.141 11.760 4.728 -0.2617 -0.6422 1.8810 5588TIP3 H287664 6.264 11.720 4.806 2.8037 0.5942 -2.0023 5589TIP3 OH287665 1.928 10.488 5.077 -0.7990 0.0793 0.1634 5589TIP3 H187666 1.991 10.474 5.007 -0.2604 2.3881 0.0926 5589TIP3 H287667 1.859 10.423 5.062 0.2650 -0.7514 -1.3176 5590TIP3 OH287668 4.357 11.484 1.021 -0.1856 -0.6646 -0.3103 5590TIP3 H187669 4.305 11.411 1.054 -2.2513 0.9083 0.1008 5590TIP3 H287670 4.438 11.443 0.990 -0.5635 -2.9100 1.3879 5591TIP3 OH287671 0.008 3.507 0.166 0.0533 -0.0190 -0.3842 5591TIP3 H187672 12.048 3.508 0.213 -0.4239 -1.6538 -1.1295 5591TIP3 H287673 12.108 3.522 0.075 1.0259 3.6621 -0.1886 5592TIP3 OH287674 5.007 1.380 10.798 0.6196 0.1681 -0.2462 5592TIP3 H187675 4.927 1.373 10.849 0.9165 1.3330 0.4191 5592TIP3 H287676 4.981 1.362 10.708 -0.9026 2.8684 -0.4452 5593TIP3 OH287677 4.730 3.240 1.652 -0.1187 -0.2192 -0.3859 5593TIP3 H187678 4.714 3.180 1.725 -0.9314 -0.9110 -1.0985 5593TIP3 H287679 4.805 3.203 1.606 -1.2255 -1.3324 -1.4093 5594TIP3 OH287680 4.160 3.146 4.552 0.6291 0.2447 0.1656 5594TIP3 H187681 4.191 3.111 4.635 2.0736 -0.4292 -0.6266 5594TIP3 H287682 4.151 3.069 4.495 -0.3144 0.6961 -0.3218 5595TIP3 OH287683 8.167 9.749 13.663 0.2800 0.1175 0.3816 5595TIP3 H187684 8.234 9.701 13.615 -0.3244 1.4213 -1.9347 5595TIP3 H287685 8.202 9.838 13.671 -0.5516 0.4612 0.3599 5596TIP3 OH287686 3.343 3.218 3.335 -0.4522 0.6752 -0.1011 5596TIP3 H187687 3.297 3.148 3.289 -0.3777 0.6801 -0.1845 5596TIP3 H287688 3.420 3.175 3.372 -0.2378 0.7800 -0.4252 5597TIP3 OH287689 0.924 6.622 9.759 0.1720 0.3070 -0.5151 5597TIP3 H187690 0.842 6.572 9.756 1.0008 -1.2196 0.6819 5597TIP3 H287691 0.897 6.709 9.788 -1.0406 -0.1986 -0.0319 5598TIP3 OH287692 6.089 10.536 2.699 0.0069 -0.2200 0.2856 5598TIP3 H187693 6.015 10.556 2.756 -2.1936 -2.2464 -1.6598 5598TIP3 H287694 6.060 10.560 2.611 2.0959 -0.0699 -0.4319 5599TIP3 OH287695 11.112 11.428 11.919 -0.4495 -0.0096 -0.8005 5599TIP3 H187696 11.087 11.347 11.875 0.2318 0.4627 -2.1217 5599TIP3 H287697 11.171 11.400 11.989 -2.0306 -0.8260 0.2752 5600TIP3 OH287698 1.936 0.549 13.993 -0.2616 -0.2167 -0.5905 5600TIP3 H187699 1.902 0.533 13.904 -0.5148 -0.5720 -0.4328 5600TIP3 H287700 1.863 0.525 14.051 0.1430 -0.6695 -0.2593 5601TIP3 OH287701 1.902 4.145 0.623 -0.0617 -0.2042 -0.0429 5601TIP3 H187702 1.878 4.065 0.576 1.6681 -0.2355 -0.9404 5601TIP3 H287703 1.971 4.117 0.684 -0.6242 0.3022 0.8545 5602TIP3 OH287704 8.682 3.508 13.744 0.2403 0.5306 -0.2029 5602TIP3 H187705 8.593 3.539 13.727 0.4826 1.1709 -0.3243 5602TIP3 H287706 8.738 3.582 13.720 0.7677 0.3658 0.4962 5603TIP3 OH287707 0.840 7.527 4.324 -0.2330 -0.2969 -0.0381 5603TIP3 H187708 0.812 7.435 4.321 0.5680 -0.6966 2.2261 5603TIP3 H287709 0.936 7.523 4.331 -0.2870 0.5661 1.9886 5604TIP3 OH287710 2.496 1.122 2.176 -0.0491 -0.0198 -0.1266 5604TIP3 H187711 2.460 1.056 2.116 0.8438 -1.6029 1.0222 5604TIP3 H287712 2.590 1.118 2.162 0.1264 -0.0148 0.9795 5605TIP3 OH287713 2.151 3.486 14.637 0.7266 0.0632 0.2929 5605TIP3 H187714 2.203 3.409 14.613 -1.8256 -0.9698 -2.5763 5605TIP3 H287715 2.070 3.450 14.671 0.6773 1.5870 1.8822 5606TIP3 OH287716 1.385 1.828 10.797 -0.2713 0.5032 0.4300 5606TIP3 H187717 1.361 1.792 10.711 -1.9872 1.0931 0.6226 5606TIP3 H287718 1.368 1.757 10.858 -2.4272 1.1447 0.6565 5607TIP3 OH287719 5.817 4.552 12.985 -0.1707 -0.4622 -0.6172 5607TIP3 H187720 5.776 4.638 12.996 1.4705 0.0899 2.1598 5607TIP3 H287721 5.911 4.571 12.981 0.2418 -2.1179 0.4231 5608TIP3 OH287722 9.518 7.874 10.197 0.7405 -0.5401 -0.0946 5608TIP3 H187723 9.499 7.896 10.106 1.4428 -2.3202 -0.7241 5608TIP3 H287724 9.475 7.943 10.248 -1.1449 -0.4414 -1.6832 5609TIP3 OH287725 10.631 5.080 11.552 -0.2213 -0.1874 0.7664 5609TIP3 H187726 10.634 5.126 11.636 2.3825 -1.1979 1.3229 5609TIP3 H287727 10.715 5.101 11.510 -0.1444 -2.1582 -0.1957 5610TIP3 OH287728 1.004 2.559 5.717 -0.1497 0.2074 -0.2093 5610TIP3 H187729 1.008 2.623 5.646 1.1207 1.0506 0.5707 5610TIP3 H287730 1.030 2.476 5.676 -0.3534 0.4865 -0.9215 5611TIP3 OH287731 1.180 6.359 11.830 0.1938 0.3081 -0.1085 5611TIP3 H187732 1.235 6.282 11.843 0.5512 0.5713 -0.0570 5611TIP3 H287733 1.101 6.341 11.881 0.2939 -0.0078 -0.0649 5612TIP3 OH287734 9.352 9.933 14.893 0.5141 -0.4703 -0.4774 5612TIP3 H187735 9.396 9.869 14.837 0.3997 0.1415 -1.2935 5612TIP3 H287736 9.381 10.018 14.858 1.4902 -0.0622 1.2235 5613TIP3 OH287737 5.775 12.014 10.824 0.0806 0.0020 0.2529 5613TIP3 H187738 5.682 11.995 10.839 -0.9613 0.9755 -3.6986 5613TIP3 H287739 5.803 11.948 10.761 1.0979 1.5876 -1.0403 5614TIP3 OH287740 5.104 10.722 4.894 0.4363 0.4666 0.0118 5614TIP3 H187741 5.199 10.726 4.895 0.4127 1.4135 -0.5335 5614TIP3 H287742 5.077 10.805 4.856 -0.6183 0.3388 0.4565 5615TIP3 OH287743 10.609 2.225 10.589 0.0428 -0.0486 -0.0328 5615TIP3 H187744 10.656 2.203 10.669 0.0343 0.1767 0.0349 5615TIP3 H287745 10.530 2.270 10.619 -0.2590 -0.4976 -0.1405 5616TIP3 OH287746 1.543 2.133 14.269 0.1766 -0.7542 0.0482 5616TIP3 H187747 1.576 2.045 14.282 1.5824 -0.4957 -1.4127 5616TIP3 H287748 1.587 2.185 14.336 0.5341 -0.9183 -0.0546 5617TIP3 OH287749 3.773 5.226 0.463 0.0603 0.2426 -0.9112 5617TIP3 H187750 3.823 5.163 0.410 0.4220 -1.0570 0.8938 5617TIP3 H287751 3.823 5.307 0.455 1.6061 -0.6102 -0.4663 5618TIP3 OH287752 9.037 0.196 4.823 0.0995 -0.2201 -0.0194 5618TIP3 H187753 9.100 0.227 4.758 0.7723 0.1403 0.7820 5618TIP3 H287754 9.091 0.153 4.890 -0.6600 -1.5234 -0.2048 5619TIP3 OH287755 7.287 9.345 12.687 0.1986 -0.3295 -0.0245 5619TIP3 H187756 7.294 9.273 12.750 1.5904 -1.1337 -1.0321 5619TIP3 H287757 7.195 9.346 12.661 0.0366 -1.3282 0.4683 5620TIP3 OH287758 0.722 3.680 5.932 -0.3530 0.1162 0.0623 5620TIP3 H187759 0.799 3.645 5.978 0.6747 0.0993 -1.5680 5620TIP3 H287760 0.744 3.772 5.915 -0.4166 -0.0397 -0.9331 5621TIP3 OH287761 0.456 8.153 12.321 0.1203 0.1211 -0.3732 5621TIP3 H187762 0.457 8.171 12.415 -0.7938 -1.6616 0.0150 5621TIP3 H287763 0.543 8.179 12.291 0.8796 -0.4502 1.2077 5622TIP3 OH287764 4.037 10.011 1.419 0.3765 0.1424 0.0453 5622TIP3 H187765 4.085 9.983 1.340 0.7109 -0.7924 0.5682 5622TIP3 H287766 3.956 10.049 1.385 1.3685 1.6042 -0.8595 5623TIP3 OH287767 3.527 1.893 14.608 0.2956 -0.3023 -0.2291 5623TIP3 H187768 3.622 1.885 14.611 0.2301 -0.8119 1.5558 5623TIP3 H287769 3.495 1.808 14.640 -0.6553 1.2106 3.3611 5624TIP3 OH287770 4.624 9.172 3.394 0.2351 -0.6480 0.4259 5624TIP3 H187771 4.686 9.117 3.347 0.1938 -1.9450 1.8144 5624TIP3 H287772 4.604 9.124 3.474 -1.2801 0.5108 0.8113 5625TIP3 OH287773 9.610 9.243 0.105 -0.4337 -0.3897 -0.3089 5625TIP3 H187774 9.700 9.247 0.137 -0.8680 2.0152 0.7926 5625TIP3 H287775 9.564 9.190 0.171 -0.3394 0.5652 0.5486 5626TIP3 OH287776 1.827 11.187 6.085 0.2607 -0.4777 0.3295 5626TIP3 H187777 1.855 11.114 6.140 0.1175 -0.1228 0.8798 5626TIP3 H287778 1.732 11.190 6.096 0.2073 -0.5401 -0.1084 5627TIP3 OH287779 9.110 11.364 1.617 0.1305 -0.1265 -0.3252 5627TIP3 H187780 9.095 11.288 1.674 0.5629 0.3397 0.4240 5627TIP3 H287781 9.057 11.433 1.654 0.9843 0.3936 -0.0391 5628TIP3 OH287782 8.661 4.658 15.294 0.0320 0.1297 0.1911 5628TIP3 H187783 8.584 4.635 15.347 0.0814 -0.1265 0.1515 5628TIP3 H287784 8.633 4.642 15.203 0.5964 -1.3377 0.2577 5629TIP3 OH287785 0.603 11.098 3.119 -0.3408 0.0329 -0.0578 5629TIP3 H187786 0.556 11.099 3.035 0.7860 0.3153 -0.7003 5629TIP3 H287787 0.579 11.181 3.160 0.3484 0.6247 -0.8195 5630TIP3 OH287788 2.509 0.281 5.402 -0.4723 0.6506 0.5856 5630TIP3 H187789 2.455 0.357 5.380 0.1845 0.8655 -0.3548 5630TIP3 H287790 2.569 0.314 5.469 -0.4319 0.8567 0.4486 5631TIP3 OH287791 11.405 4.559 11.556 -0.5618 0.0781 -0.6988 5631TIP3 H187792 11.475 4.572 11.492 -0.3880 -0.1838 -0.5649 5631TIP3 H287793 11.351 4.489 11.519 -1.1308 0.7301 -1.1173 5632TIP3 OH287794 5.849 3.096 4.315 0.6137 0.6622 -0.4181 5632TIP3 H187795 5.791 3.021 4.327 0.5331 0.6927 -0.6195 5632TIP3 H287796 5.926 3.059 4.272 0.6994 0.6421 -0.2494 5633TIP3 OH287797 10.706 6.573 2.466 -0.8045 0.2254 -0.1640 5633TIP3 H187798 10.726 6.645 2.407 -2.5643 -1.2587 -2.7714 5633TIP3 H287799 10.624 6.598 2.509 -3.0237 -1.1685 -3.1822 5634TIP3 OH287800 1.681 8.181 12.030 0.6361 0.5890 0.2302 5634TIP3 H187801 1.711 8.222 11.948 -1.0236 1.6255 0.0954 5634TIP3 H287802 1.628 8.107 12.001 0.2228 0.8307 0.3622 5635TIP3 OH287803 2.508 9.812 4.613 0.1432 -0.0134 -0.0952 5635TIP3 H187804 2.516 9.870 4.537 0.4765 0.5071 0.3287 5635TIP3 H287805 2.520 9.869 4.689 0.0519 -0.5656 0.3456 5636TIP3 OH287806 9.547 10.818 1.248 -0.5595 -0.2898 -0.3428 5636TIP3 H187807 9.604 10.766 1.304 -0.5967 0.0664 0.0302 5636TIP3 H287808 9.472 10.760 1.230 -0.2796 -0.6070 -0.4978 5637TIP3 OH287809 0.628 6.981 12.594 -0.1980 -0.5097 0.7015 5637TIP3 H187810 0.605 7.040 12.667 1.0945 0.2241 0.5391 5637TIP3 H287811 0.701 6.930 12.627 -0.2691 -0.8988 0.2638 5638TIP3 OH287812 8.676 0.850 5.239 -0.7018 -0.5245 -0.1114 5638TIP3 H187813 8.648 0.830 5.150 -0.5009 -0.4741 -0.1878 5638TIP3 H287814 8.753 0.795 5.253 -2.1290 -2.3509 0.9069 5639TIP3 OH287815 1.530 1.071 12.858 -0.6446 0.9239 0.0089 5639TIP3 H187816 1.489 0.988 12.882 1.1432 -0.1807 -0.5471 5639TIP3 H287817 1.468 1.112 12.798 -1.1863 -0.4067 -0.3804 5640TIP3 OH287818 2.457 11.181 5.890 -0.3379 0.1969 0.0752 5640TIP3 H187819 2.530 11.216 5.838 -0.4328 -2.1639 -1.7814 5640TIP3 H287820 2.379 11.204 5.841 -0.6492 0.4358 0.6806 5641TIP3 OH287821 1.409 10.047 0.920 -0.2715 0.2325 0.1860 5641TIP3 H187822 1.328 9.997 0.910 -0.8825 1.1968 0.1666 5641TIP3 H287823 1.479 9.985 0.900 -1.0384 -0.4353 -0.4556 5642TIP3 OH287824 5.808 9.544 0.604 0.0615 -0.7257 -0.2220 5642TIP3 H187825 5.871 9.555 0.676 -0.1089 -0.0476 -0.1743 5642TIP3 H287826 5.750 9.473 0.634 -0.7795 0.3842 0.8805 5643TIP3 OH287827 8.598 3.456 1.318 0.1858 -0.6690 -0.4028 5643TIP3 H187828 8.631 3.366 1.322 -0.0977 -0.8576 -1.8047 5643TIP3 H287829 8.578 3.470 1.225 -0.2499 0.6716 -0.1241 5644TIP3 OH287830 10.334 4.408 6.180 0.0960 -0.7273 0.0688 5644TIP3 H187831 10.395 4.360 6.236 -0.3679 -1.6608 -0.2115 5644TIP3 H287832 10.389 4.464 6.126 0.7076 -1.5619 -0.1863 5645TIP3 OH287833 1.066 8.343 2.137 -0.4277 0.4122 -0.1337 5645TIP3 H187834 1.139 8.404 2.147 -0.5382 0.4913 0.1983 5645TIP3 H287835 1.100 8.259 2.168 0.2166 -0.0619 -2.0215 5646TIP3 OH287836 1.805 11.056 0.648 -0.2427 -0.5356 0.4989 5646TIP3 H187837 1.851 11.040 0.565 2.0166 0.6146 1.4183 5646TIP3 H287838 1.742 11.125 0.627 -1.6673 -2.1693 -0.8241 5647TIP3 OH287839 6.673 3.368 15.299 -0.4677 0.5605 -0.0102 5647TIP3 H187840 6.606 3.403 15.239 0.3541 0.7420 -0.8430 5647TIP3 H287841 6.658 3.274 15.299 -1.0916 0.6507 0.2724 5648TIP3 OH287842 1.155 3.512 0.246 -0.1132 -0.2808 0.5520 5648TIP3 H187843 1.115 3.438 0.293 -0.2939 0.5364 1.7229 5648TIP3 H287844 1.092 3.583 0.256 0.4452 0.2748 0.1748 5649TIP3 OH287845 3.852 9.844 12.678 0.0269 0.2402 0.2176 5649TIP3 H187846 3.885 9.916 12.624 0.2992 0.0300 0.1041 5649TIP3 H287847 3.868 9.873 12.768 -1.0060 0.8772 0.2235 5650TIP3 OH287848 4.079 7.290 14.896 0.1089 0.1812 0.1384 5650TIP3 H187849 4.018 7.227 14.857 -0.7829 0.8590 0.4182 5650TIP3 H287850 4.109 7.247 14.976 1.2107 -0.8106 -0.7688 5651TIP3 OH287851 4.919 1.898 3.158 0.6331 0.1190 -0.5486 5651TIP3 H187852 4.907 1.991 3.177 -1.9725 -0.3864 0.7603 5651TIP3 H287853 4.831 1.866 3.136 1.3344 -2.1531 -0.3370 5652TIP3 OH287854 4.647 3.811 2.425 0.0815 0.6372 0.0140 5652TIP3 H187855 4.691 3.891 2.454 0.2785 1.2415 -1.8723 5652TIP3 H287856 4.595 3.837 2.349 -0.4879 -0.8687 -0.1556 5653TIP3 OH287857 12.002 9.093 14.744 0.4358 -0.0403 -0.2435 5653TIP3 H187858 11.950 9.094 14.824 0.1687 -0.1421 -0.4162 5653TIP3 H287859 11.938 9.099 14.673 0.5816 -1.0748 -0.4858 5654TIP3 OH287860 8.776 11.508 13.952 -0.1869 -0.5851 -0.1826 5654TIP3 H187861 8.841 11.576 13.966 0.8696 -1.6034 -0.0426 5654TIP3 H287862 8.707 11.551 13.900 0.3421 0.6329 0.0985 5655TIP3 OH287863 9.059 2.574 4.441 -0.2889 -0.7972 -0.7536 5655TIP3 H187864 9.006 2.584 4.362 -0.1301 -0.1155 -0.7843 5655TIP3 H287865 9.071 2.664 4.473 -1.6794 -1.1477 0.9213 5656TIP3 OH287866 1.907 3.117 15.239 0.0703 0.2607 -0.2182 5656TIP3 H187867 2.002 3.128 15.236 -0.0964 1.9370 -0.7237 5656TIP3 H287868 1.883 3.134 15.330 0.1602 0.8624 -0.3046 5657TIP3 OH287869 2.593 3.383 0.935 0.2521 -0.5826 0.3490 5657TIP3 H187870 2.609 3.370 1.028 0.7727 -0.4544 0.2785 5657TIP3 H287871 2.658 3.328 0.891 -1.8302 -3.0179 0.0274 5658TIP3 OH287872 8.276 4.797 11.968 -0.2603 0.3844 0.0565 5658TIP3 H187873 8.290 4.866 11.903 1.4190 1.2952 1.3124 5658TIP3 H287874 8.191 4.760 11.945 -0.3136 1.5463 -1.8541 5659TIP3 OH287875 10.652 1.106 3.823 0.2264 0.1261 0.1918 5659TIP3 H187876 10.587 1.109 3.893 0.6065 -1.4756 0.6452 5659TIP3 H287877 10.610 1.053 3.754 -0.5157 2.4140 -1.2512 5660TIP3 OH287878 1.952 2.545 10.722 0.2812 -0.3946 0.2167 5660TIP3 H187879 1.917 2.614 10.778 0.6193 -0.1624 0.1399 5660TIP3 H287880 1.966 2.471 10.781 -1.0047 -0.7354 0.1357 5661TIP3 OH287881 2.487 2.208 5.216 -0.0362 0.4511 0.3377 5661TIP3 H187882 2.514 2.216 5.124 -1.4110 1.9101 0.0264 5661TIP3 H287883 2.567 2.226 5.266 0.5196 0.5505 -0.5691 5662TIP3 OH287884 9.219 3.207 10.229 -0.0529 0.0402 -0.5732 5662TIP3 H187885 9.236 3.301 10.224 1.9272 -0.3274 -2.1822 5662TIP3 H287886 9.282 3.174 10.293 -0.9361 -0.1905 0.2069 5663TIP3 OH287887 1.338 4.257 12.198 0.2779 -0.3321 0.1804 5663TIP3 H187888 1.403 4.293 12.138 1.9554 0.4231 2.3145 5663TIP3 H287889 1.382 4.256 12.283 -1.8564 -1.6840 1.3597 5664TIP3 OH287890 1.793 8.451 12.210 -0.0132 0.9091 0.3454 5664TIP3 H187891 1.835 8.536 12.222 -1.2228 1.6182 -0.3040 5664TIP3 H287892 1.769 8.450 12.117 1.6206 -0.9221 -0.1256 5665TIP3 OH287893 0.255 6.809 5.266 0.1722 0.5109 -0.1072 5665TIP3 H187894 0.312 6.737 5.239 0.1953 0.7703 -0.7709 5665TIP3 H287895 0.223 6.783 5.352 1.7618 0.6528 0.5590 5666TIP3 OH287896 6.201 1.277 14.668 0.4614 -0.4089 0.2478 5666TIP3 H187897 6.154 1.283 14.585 -0.3815 -2.0249 0.5550 5666TIP3 H287898 6.151 1.213 14.718 2.7162 -1.8102 0.8249 5667TIP3 OH287899 6.193 6.550 11.570 -0.1883 0.4066 -0.0991 5667TIP3 H187900 6.124 6.549 11.504 -0.3884 1.1739 0.0877 5667TIP3 H287901 6.147 6.541 11.653 -0.0149 0.3483 -0.0078 5668TIP3 OH287902 3.425 10.093 13.517 -0.0240 -0.3229 -0.2212 5668TIP3 H187903 3.361 10.159 13.544 0.1643 -0.8388 1.6317 5668TIP3 H287904 3.509 10.126 13.550 0.7500 0.3475 -2.6188 5669TIP3 OH287905 10.010 7.815 14.419 -0.2288 0.6669 0.2838 5669TIP3 H187906 9.986 7.817 14.512 -1.4493 -1.8370 0.1254 5669TIP3 H287907 9.926 7.812 14.373 0.3672 1.0725 -0.8537 5670TIP3 OH287908 5.621 2.173 5.221 -0.6429 -0.3302 0.3285 5670TIP3 H187909 5.620 2.269 5.219 1.5786 -0.2265 -2.3275 5670TIP3 H287910 5.538 2.147 5.182 -0.8740 0.5238 0.2282 5671TIP3 OH287911 8.630 8.812 11.675 -0.2486 -0.7031 0.5641 5671TIP3 H187912 8.647 8.737 11.619 2.0117 0.0440 0.1599 5671TIP3 H287913 8.716 8.839 11.707 -1.0730 1.2691 1.2887 5672TIP3 OH287914 9.439 7.087 14.851 -0.8061 0.3984 -0.1286 5672TIP3 H187915 9.477 7.015 14.900 -3.0215 -1.3933 -0.8185 5672TIP3 H287916 9.347 7.088 14.878 -0.6690 3.7034 0.6061 5673TIP3 OH287917 10.016 9.315 12.286 -0.5277 0.6953 0.0501 5673TIP3 H187918 9.957 9.270 12.225 0.4000 -1.3892 0.6109 5673TIP3 H287919 10.099 9.321 12.240 0.7319 -2.5389 1.5785 5674TIP3 OH287920 11.154 11.923 2.237 -0.3652 -0.0270 0.2431 5674TIP3 H187921 11.172 11.881 2.322 -0.2888 0.4300 0.4532 5674TIP3 H287922 11.131 12.013 2.259 -1.2769 -0.1528 -0.1499 5675TIP3 OH287923 3.801 2.426 2.889 -0.4744 -0.0501 -0.0814 5675TIP3 H187924 3.722 2.387 2.852 -0.5437 1.0452 -1.1283 5675TIP3 H287925 3.855 2.447 2.813 1.1606 -1.4268 0.6333 5676TIP3 OH287926 4.625 9.306 11.766 0.3832 0.5659 -0.2158 5676TIP3 H187927 4.674 9.224 11.769 -0.2866 0.1228 -1.0825 5676TIP3 H287928 4.650 9.345 11.683 0.4669 1.1120 0.0595 5677TIP3 OH287929 4.772 1.162 0.461 -0.6736 0.3969 0.2729 5677TIP3 H187930 4.696 1.157 0.520 0.0660 0.1279 1.2287 5677TIP3 H287931 4.818 1.241 0.488 -0.0516 -0.0034 0.4078 5678TIP3 OH287932 4.969 10.411 13.417 -0.4056 -0.4949 0.1066 5678TIP3 H187933 4.999 10.498 13.443 -1.3212 -0.4964 1.3026 5678TIP3 H287934 4.885 10.427 13.374 -0.4041 -0.7607 0.0033 5679TIP3 OH287935 11.265 6.136 9.485 0.2260 0.3425 0.2462 5679TIP3 H187936 11.359 6.120 9.498 0.0655 0.5176 1.8242 5679TIP3 H287937 11.252 6.226 9.512 -0.5339 0.0550 0.8816 5680TIP3 OH287938 3.468 9.940 11.948 -0.2725 0.2832 0.1206 5680TIP3 H187939 3.542 9.894 11.908 0.7964 1.0841 1.1278 5680TIP3 H287940 3.407 9.870 11.971 -0.7067 -0.2639 -2.3288 5681TIP3 OH287941 4.355 11.887 11.181 0.2353 0.2053 0.1687 5681TIP3 H187942 4.392 11.899 11.268 0.4977 -1.7135 0.3655 5681TIP3 H287943 4.423 11.920 11.121 0.1027 1.4165 0.6593 5682TIP3 OH287944 10.540 2.733 15.104 0.0712 0.0847 -0.0471 5682TIP3 H187945 10.616 2.696 15.148 -1.5786 -1.6865 1.5131 5682TIP3 H287946 10.503 2.660 15.054 -0.9399 0.7389 -0.3045 5683TIP3 OH287947 1.899 7.951 5.430 0.4088 -0.0715 -0.3503 5683TIP3 H187948 1.954 8.023 5.461 -0.3390 1.2793 -2.0000 5683TIP3 H287949 1.826 7.994 5.385 -0.4307 -1.8614 -0.7956 5684TIP3 OH287950 9.624 10.069 4.501 -0.1536 -0.0097 -0.3776 5684TIP3 H187951 9.549 10.128 4.509 0.6760 0.7937 3.5087 5684TIP3 H287952 9.606 9.999 4.563 0.8312 -1.6370 -1.8576 5685TIP3 OH287953 11.065 6.403 11.691 0.0294 0.1103 0.6934 5685TIP3 H187954 10.994 6.411 11.755 0.9559 0.2105 1.7546 5685TIP3 H287955 11.086 6.493 11.667 -1.5064 0.0253 -1.1702 5686TIP3 OH287956 11.040 0.345 14.839 -0.4161 0.3635 0.2794 5686TIP3 H187957 11.009 0.269 14.790 -0.1009 0.2880 0.1998 5686TIP3 H287958 11.128 0.362 14.806 0.1240 -0.1782 1.3565 5687TIP3 OH287959 1.086 5.643 5.394 -0.3295 0.3821 0.1306 5687TIP3 H187960 1.085 5.593 5.312 1.2886 -2.0909 1.5194 5687TIP3 H287961 1.014 5.607 5.446 1.3040 -1.1551 1.4348 5688TIP3 OH287962 11.591 7.499 4.693 0.1720 0.4860 -0.3845 5688TIP3 H187963 11.682 7.517 4.669 0.3794 -0.9450 -0.7549 5688TIP3 H287964 11.574 7.412 4.658 -0.9080 0.1657 0.8549 5689TIP3 OH287965 3.295 8.360 11.010 -0.6874 -0.6019 -0.2474 5689TIP3 H187966 3.200 8.351 11.025 -0.8133 0.3186 -0.4332 5689TIP3 H287967 3.306 8.451 10.984 0.3022 -0.6073 0.1224 5690TIP3 OH287968 1.247 6.990 5.955 0.2857 -0.4213 -0.1877 5690TIP3 H187969 1.231 6.957 6.043 -0.0215 -0.2853 -0.1917 5690TIP3 H287970 1.189 7.066 5.947 2.2974 1.2928 0.5039 5691TIP3 OH287971 11.831 10.737 4.658 0.3048 -0.2559 -0.5169 5691TIP3 H187972 11.770 10.802 4.625 1.5892 1.3351 0.0805 5691TIP3 H287973 11.902 10.736 4.593 1.4894 0.8279 0.7002 5692TIP3 OH287974 6.903 0.828 2.994 0.4041 0.5193 -0.6155 5692TIP3 H187975 6.853 0.797 3.069 0.1639 -0.8399 -1.3000 5692TIP3 H287976 6.879 0.920 2.985 -0.0368 0.5371 0.5805 5693TIP3 OH287977 0.852 0.147 1.999 -0.3398 0.0515 -0.1326 5693TIP3 H187978 0.936 0.162 2.042 0.5407 -1.2039 -1.3460 5693TIP3 H287979 0.804 0.090 2.058 0.2091 -0.3329 -0.0561 5694TIP3 OH287980 6.423 6.434 11.515 0.2403 -0.2715 -0.3283 5694TIP3 H187981 6.392 6.347 11.489 1.2810 -1.0457 0.8687 5694TIP3 H287982 6.344 6.483 11.535 -0.3354 -1.5897 0.8288 5695TIP3 OH287983 11.328 4.681 3.409 0.6987 0.3864 0.0478 5695TIP3 H187984 11.383 4.680 3.488 0.1304 0.5208 0.4588 5695TIP3 H287985 11.321 4.774 3.386 -0.1496 0.4715 0.5837 5696TIP3 OH287986 11.605 3.730 5.796 -0.1714 0.5019 0.2226 5696TIP3 H187987 11.566 3.648 5.828 -1.3080 -0.0150 -2.2291 5696TIP3 H287988 11.654 3.704 5.718 0.6921 1.9652 0.2475 5697TIP3 OH287989 3.503 5.366 13.128 -0.2322 0.0368 0.2620 5697TIP3 H187990 3.504 5.462 13.129 0.7533 0.0388 0.0732 5697TIP3 H287991 3.461 5.342 13.211 1.1922 0.6363 1.2065 5698TIP3 OH287992 9.867 11.378 1.194 -0.6205 -0.5426 0.1076 5698TIP3 H187993 9.822 11.303 1.234 -1.1092 0.1860 0.9724 5698TIP3 H287994 9.797 11.434 1.163 -0.3413 0.5034 1.2733 5699TIP3 OH287995 11.585 10.285 14.735 0.1722 -0.0241 -0.3534 5699TIP3 H187996 11.513 10.222 14.746 1.0313 -1.1114 -0.8293 5699TIP3 H287997 11.649 10.238 14.681 1.5575 0.6765 0.6658 5700TIP3 OH287998 6.894 4.057 1.118 -0.0523 -0.0462 -0.1300 5700TIP3 H187999 6.885 3.964 1.134 2.0561 -0.5242 -1.3037 5700TIP3 H288000 6.877 4.068 1.025 -1.1136 0.8882 0.1584 5701TIP3 OH288001 4.705 9.606 12.275 -0.1568 -0.1727 0.1276 5701TIP3 H188002 4.671 9.692 12.300 0.1573 -0.4231 1.5597 5701TIP3 H288003 4.675 9.547 12.345 2.5033 -0.5396 1.1006 5702TIP3 OH288004 4.452 4.495 0.571 0.5923 0.1264 0.1768 5702TIP3 H188005 4.422 4.586 0.579 1.8277 0.5701 -0.0966 5702TIP3 H288006 4.435 4.473 0.479 -0.9814 -0.4170 0.5506 5703TIP3 OH288007 1.602 9.889 14.787 -0.4799 -0.4379 0.0697 5703TIP3 H188008 1.633 9.843 14.866 -0.0519 -0.2531 0.0144 5703TIP3 H288009 1.523 9.935 14.816 -0.7043 -0.9111 0.2177 5704TIP3 OH288010 9.923 2.536 1.723 -0.1987 -0.0921 -0.1743 5704TIP3 H188011 9.928 2.561 1.631 -0.7650 -0.2789 -0.2579 5704TIP3 H288012 9.914 2.618 1.771 0.0390 0.0008 -0.2916 5705TIP3 OH288013 6.059 1.475 11.409 0.5918 0.7626 -0.5479 5705TIP3 H188014 6.132 1.481 11.347 0.0907 2.3655 -1.0178 5705TIP3 H288015 6.022 1.389 11.393 2.0128 0.1395 -0.7034 5706TIP3 OH288016 7.058 0.676 12.693 -0.4948 -1.1065 0.4925 5706TIP3 H188017 7.138 0.729 12.690 -0.2835 -1.4725 -0.4845 5706TIP3 H288018 6.988 0.740 12.707 -0.0521 -0.7793 1.3017 5707TIP3 OH288019 4.775 4.215 11.822 0.0616 -0.0051 -0.1707 5707TIP3 H188020 4.838 4.169 11.877 -1.9186 -0.3537 1.9258 5707TIP3 H288021 4.729 4.145 11.775 -2.5799 -0.3302 2.6154 5708TIP3 OH288022 7.438 10.820 11.528 -0.4672 -0.0635 -0.4041 5708TIP3 H188023 7.518 10.772 11.508 0.4271 1.5000 -0.7011 5708TIP3 H288024 7.437 10.893 11.466 -1.0940 1.0553 0.8715 5709TIP3 OH288025 0.715 3.329 5.270 0.0897 0.1683 -0.0316 5709TIP3 H188026 0.633 3.375 5.250 -0.3396 0.4164 2.0624 5709TIP3 H288027 0.691 3.266 5.338 1.3498 -0.8813 -0.5187 5710TIP3 OH288028 0.620 0.514 3.756 0.3859 0.0542 -0.4902 5710TIP3 H188029 0.561 0.497 3.830 -0.7994 1.8829 -0.9406 5710TIP3 H288030 0.682 0.441 3.758 -1.8632 -1.9984 0.0354 5711TIP3 OH288031 2.649 10.201 0.876 0.0711 -0.0532 0.0188 5711TIP3 H188032 2.700 10.239 0.804 -0.3198 1.2391 0.3827 5711TIP3 H288033 2.640 10.273 0.939 -1.3197 -0.5498 0.4281 5712TIP3 OH288034 2.765 8.491 11.076 -0.4525 0.5043 0.2608 5712TIP3 H188035 2.750 8.561 11.012 -1.9238 -1.3418 -1.5412 5712TIP3 H288036 2.793 8.416 11.024 1.7498 -0.1590 2.2078 5713TIP3 OH288037 4.883 4.878 1.810 -0.2777 -0.3432 -0.2900 5713TIP3 H188038 4.904 4.970 1.792 0.2307 -0.3371 0.3114 5713TIP3 H288039 4.957 4.829 1.774 -1.0723 -0.6117 -1.6186 5714TIP3 OH288040 6.461 2.489 1.519 0.0428 0.0679 0.2623 5714TIP3 H188041 6.551 2.519 1.527 0.0905 0.5593 -1.6363 5714TIP3 H288042 6.466 2.394 1.534 0.7266 0.2166 1.0171 5715TIP3 OH288043 2.961 6.702 11.520 0.0383 0.0104 -0.1962 5715TIP3 H188044 2.876 6.667 11.545 -0.7638 1.5231 -0.6531 5715TIP3 H288045 2.941 6.775 11.461 1.3213 3.4660 3.2231 5716TIP3 OH288046 4.336 8.972 3.948 0.0989 -0.1339 0.5043 5716TIP3 H188047 4.312 9.012 3.864 -0.2005 0.4241 0.8466 5716TIP3 H288048 4.256 8.926 3.976 0.4394 -0.9871 0.1155 5717TIP3 OH288049 3.432 9.385 12.084 -0.1014 -0.1217 -0.0891 5717TIP3 H188050 3.349 9.342 12.063 1.7701 -3.2465 -2.0125 5717TIP3 H288051 3.447 9.364 12.176 0.0880 -2.6883 -0.6187 5718TIP3 OH288052 11.206 3.846 6.645 -0.0177 -0.0641 0.2870 5718TIP3 H188053 11.272 3.912 6.624 0.2695 0.1887 1.8544 5718TIP3 H288054 11.218 3.778 6.579 1.3126 0.3409 0.0824 5719TIP3 OH288055 8.349 8.909 1.441 0.3368 -0.3864 0.4644 5719TIP3 H188056 8.341 8.866 1.526 -0.2791 -1.2000 0.0154 5719TIP3 H288057 8.261 8.943 1.424 1.1286 2.4427 1.4828 5720TIP3 OH288058 8.475 11.800 0.952 0.4176 0.1533 0.2274 5720TIP3 H188059 8.480 11.876 1.011 1.2058 1.3154 -1.2674 5720TIP3 H288060 8.557 11.753 0.966 -0.2504 -0.7064 1.4605 5721TIP3 OH288061 5.019 4.312 4.360 0.1720 -0.0784 0.0162 5721TIP3 H188062 4.990 4.225 4.332 1.7752 -0.5025 -0.4356 5721TIP3 H288063 4.940 4.366 4.356 -0.4796 -1.0772 -1.4820 5722TIP3 OH288064 6.262 1.355 12.854 0.3425 -0.1227 -0.1993 5722TIP3 H188065 6.336 1.415 12.845 0.4407 -0.2509 -0.2532 5722TIP3 H288066 6.237 1.361 12.946 -0.4893 0.9858 -0.4798 5723TIP3 OH288067 11.009 1.377 9.613 -0.1063 0.2094 0.1976 5723TIP3 H188068 11.045 1.292 9.587 1.7559 1.0472 -0.0977 5723TIP3 H288069 10.918 1.375 9.582 0.2046 -1.2605 -0.7054 5724TIP3 OH288070 10.278 7.968 12.662 -0.1699 0.1960 -0.4335 5724TIP3 H188071 10.289 8.000 12.752 -0.7646 1.2991 -0.7345 5724TIP3 H288072 10.352 8.005 12.614 0.8385 -1.3966 -0.1657 5725TIP3 OH288073 1.342 6.826 11.345 -0.2919 -0.9947 -0.1214 5725TIP3 H188074 1.247 6.818 11.347 -0.3414 -1.6784 -2.5590 5725TIP3 H288075 1.360 6.885 11.271 1.2029 -2.1717 -0.7502 5726TIP3 OH288076 0.914 0.150 12.301 -0.0382 0.0091 -0.1604 5726TIP3 H188077 0.902 0.057 12.283 -0.2465 0.3652 -2.0127 5726TIP3 H288078 0.866 0.195 12.232 -1.2537 1.5386 1.5671 5727TIP3 OH288079 1.136 7.579 2.892 -0.0934 0.0094 0.5754 5727TIP3 H188080 1.148 7.517 2.820 0.1684 -0.0395 0.6603 5727TIP3 H288081 1.221 7.623 2.900 -0.6145 1.2451 -0.2905 5728TIP3 OH288082 10.852 4.391 2.819 0.5104 0.4866 -0.0572 5728TIP3 H188083 10.922 4.332 2.848 -0.2922 -0.8163 -0.6859 5728TIP3 H288084 10.849 4.379 2.724 -1.2851 -0.3263 0.0700 5729TIP3 OH288085 11.264 9.079 14.800 -0.2382 -0.2303 -0.0801 5729TIP3 H188086 11.317 9.094 14.722 -0.0312 1.3343 0.3336 5729TIP3 H288087 11.323 9.034 14.861 0.4088 0.8123 0.0901 5730TIP3 OH288088 11.076 4.358 13.069 -0.8554 -0.1940 -0.3695 5730TIP3 H188089 11.108 4.318 13.150 -1.5660 -0.7204 -0.3409 5730TIP3 H288090 10.991 4.318 13.054 -1.8133 1.6102 -0.0949 5731TIP3 OH288091 6.461 11.289 13.914 0.7361 0.1374 0.1313 5731TIP3 H188092 6.482 11.208 13.866 0.7205 -0.1212 0.5616 5731TIP3 H288093 6.518 11.287 13.990 -0.3347 -0.2193 0.9483 5732TIP3 OH288094 8.279 1.341 13.433 0.7279 -0.1179 -0.8985 5732TIP3 H188095 8.348 1.314 13.493 0.0164 0.4697 0.2128 5732TIP3 H288096 8.305 1.428 13.403 -0.4852 1.0098 1.1220 5733TIP3 OH288097 3.152 3.451 5.214 0.3757 0.1557 0.1197 5733TIP3 H188098 3.222 3.510 5.241 0.6350 0.3252 -0.8745 5733TIP3 H288099 3.071 3.497 5.237 0.5783 0.2155 0.7381 5734TIP3 OH288100 7.098 1.445 1.320 -0.3502 0.3327 0.3673 5734TIP3 H188101 7.179 1.461 1.271 0.2124 0.2558 1.2429 5734TIP3 H288102 7.029 1.481 1.264 0.2955 0.4877 -0.3548 5735TIP3 OH288103 9.848 1.425 4.473 0.6888 0.3555 -0.0122 5735TIP3 H188104 9.788 1.450 4.544 -0.0459 -1.1429 -0.0492 5735TIP3 H288105 9.790 1.390 4.405 1.6138 -1.9652 0.3049 5736TIP3 OH288106 1.498 0.268 13.447 -0.3301 1.3023 0.3820 5736TIP3 H188107 1.494 0.279 13.352 -0.8994 -0.6669 0.1322 5736TIP3 H288108 1.552 0.190 13.460 -3.0501 -0.5311 1.4500 5737TIP3 OH288109 6.198 8.035 12.284 0.3998 -0.0442 -0.1122 5737TIP3 H188110 6.250 8.111 12.257 -1.6455 2.3697 2.2165 5737TIP3 H288111 6.256 7.985 12.342 1.0954 0.9353 0.0456 5738TIP3 OH288112 2.415 3.252 0.121 0.8036 0.4931 -0.0958 5738TIP3 H188113 2.510 3.261 0.114 0.8060 -0.3761 -1.6497 5738TIP3 H288114 2.402 3.191 0.194 1.3404 1.7751 1.1151 5739TIP3 OH288115 9.657 8.409 14.930 -0.1214 0.0639 0.8271 5739TIP3 H188116 9.656 8.495 14.971 -0.9183 -0.0213 0.9964 5739TIP3 H288117 9.723 8.360 14.979 1.4094 1.0089 -0.2022 5740TIP3 OH288118 6.649 4.721 12.584 0.1962 0.0278 -0.1674 5740TIP3 H188119 6.648 4.816 12.589 0.7678 -0.0301 1.5218 5740TIP3 H288120 6.730 4.695 12.628 -1.3361 -1.3516 2.0387 5741TIP3 OH288121 9.337 2.695 12.738 0.2473 0.0439 0.3395 5741TIP3 H188122 9.413 2.661 12.785 1.3017 -0.6052 -1.6891 5741TIP3 H288123 9.285 2.617 12.717 0.8354 0.0392 -1.2438 5742TIP3 OH288124 4.299 8.228 1.692 -0.0276 0.6689 0.0542 5742TIP3 H188125 4.389 8.238 1.722 -0.3476 -0.2444 1.3868 5742TIP3 H288126 4.252 8.194 1.768 -0.8902 -1.7448 -1.4624 5743TIP3 OH288127 5.084 1.301 10.457 -0.0202 0.1359 0.1567 5743TIP3 H188128 5.160 1.359 10.452 -0.2416 0.3447 -1.4143 5743TIP3 H288129 5.121 1.213 10.456 0.2639 0.2191 1.3964 5744TIP3 OH288130 1.433 5.883 4.488 -0.1272 0.0813 -0.4076 5744TIP3 H188131 1.403 5.922 4.570 -3.0346 -1.2822 -0.6914 5744TIP3 H288132 1.408 5.790 4.495 1.5786 -0.5563 -1.9532 5745TIP3 OH288133 0.056 11.576 15.242 0.1546 -0.3130 -0.3907 5745TIP3 H188134 0.122 11.634 15.279 -0.0948 -2.3737 3.8114 5745TIP3 H288135 0.102 11.493 15.228 -0.7823 -0.7716 -0.8576 5746TIP3 OH288136 6.821 8.826 2.152 0.5839 0.1818 0.0508 5746TIP3 H188137 6.747 8.776 2.116 -0.7152 0.9354 1.5569 5746TIP3 H288138 6.822 8.907 2.100 -1.1083 1.1450 1.4301 5747TIP3 OH288139 10.771 11.603 11.753 0.0961 0.5047 0.1256 5747TIP3 H188140 10.693 11.591 11.699 1.6301 0.8308 -2.3559 5747TIP3 H288141 10.766 11.535 11.819 -1.7978 -0.0716 -0.5476 5748TIP3 OH288142 5.506 11.933 13.309 -0.3724 0.1525 -0.6991 5748TIP3 H188143 5.440 11.997 13.334 0.3693 -0.1929 2.4745 5748TIP3 H288144 5.487 11.856 13.364 3.3575 0.4962 1.3829 5749TIP3 OH288145 3.575 11.593 0.731 -0.0337 -0.0756 0.0960 5749TIP3 H188146 3.620 11.656 0.674 0.8966 -1.9158 -1.3115 5749TIP3 H288147 3.640 11.571 0.798 0.3618 -0.9796 -0.5674 5750TIP3 OH288148 8.569 9.412 14.356 -0.3119 0.4120 0.5843 5750TIP3 H188149 8.499 9.458 14.402 -3.4975 -2.1600 -1.2035 5750TIP3 H288150 8.589 9.467 14.281 -2.1091 0.2533 -0.0652 5751TIP3 OH288151 6.598 10.340 5.483 -0.4211 -0.1327 -0.3232 5751TIP3 H188152 6.562 10.283 5.550 -3.0515 1.2550 -0.4277 5751TIP3 H288153 6.539 10.330 5.408 1.1906 -0.0143 -1.6704 5752TIP3 OH288154 10.728 6.084 14.860 -0.6920 0.1419 0.3330 5752TIP3 H188155 10.750 6.021 14.929 -0.1207 0.2374 0.2464 5752TIP3 H288156 10.810 6.096 14.812 -0.4531 1.8684 1.0896 5753TIP3 OH288157 5.294 7.593 14.894 -0.1209 0.4856 0.1322 5753TIP3 H188158 5.221 7.544 14.932 -0.0974 -0.5703 -1.1099 5753TIP3 H288159 5.260 7.628 14.812 0.8030 -0.2069 -0.5778 5754TIP3 OH288160 10.775 6.538 0.565 -0.6503 0.2852 0.0407 5754TIP3 H188161 10.682 6.562 0.570 -0.8391 -0.3044 -0.5233 5754TIP3 H288162 10.810 6.559 0.651 -1.2796 0.6353 0.2168 5755TIP3 OH288163 3.710 10.810 9.741 0.3767 -0.9216 0.0985 5755TIP3 H188164 3.706 10.902 9.715 0.0250 -0.1363 2.6413 5755TIP3 H288165 3.620 10.779 9.732 0.2975 -0.7202 0.1935 5756TIP3 OH288166 2.612 2.271 11.917 -0.2971 -0.5144 0.0822 5756TIP3 H188167 2.520 2.290 11.935 0.0366 -0.2752 1.6729 5756TIP3 H288168 2.619 2.176 11.922 -0.7102 -0.6640 -1.5042 5757TIP3 OH288169 1.570 5.089 4.192 -0.3381 0.7310 0.3879 5757TIP3 H188170 1.606 5.002 4.175 1.7754 1.7383 -0.6808 5757TIP3 H288171 1.530 5.115 4.109 -1.3119 0.6384 0.8222 5758TIP3 OH288172 3.919 11.932 2.861 -0.3220 0.3755 -0.6518 5758TIP3 H188173 3.824 11.931 2.874 -0.1176 1.0148 1.0136 5758TIP3 H288174 3.941 11.842 2.837 -1.2019 -0.0373 0.0563 5759TIP3 OH288175 3.323 8.071 0.912 -0.1152 0.2759 -0.3737 5759TIP3 H188176 3.338 8.044 0.822 1.6778 1.9788 -0.6700 5759TIP3 H288177 3.363 8.158 0.918 0.5682 -0.1121 2.2482 5760TIP3 OH288178 6.597 0.025 1.074 -0.1221 -0.3928 0.0553 5760TIP3 H188179 6.613 12.119 1.163 -1.9500 -1.3703 0.1122 5760TIP3 H288180 6.560 12.073 1.029 -1.2606 0.6754 -0.9159 5761TIP3 OH288181 11.063 1.312 3.522 -0.7768 -0.0679 -0.0388 5761TIP3 H188182 11.056 1.407 3.513 -0.6232 -0.1024 -0.6027 5761TIP3 H288183 10.990 1.287 3.579 0.1297 0.5596 1.4418 5762TIP3 OH288184 9.451 0.716 9.644 -0.3502 0.6375 0.0534 5762TIP3 H188185 9.404 0.686 9.722 1.0688 1.6878 1.3484 5762TIP3 H288186 9.482 0.635 9.603 -1.5249 0.0494 0.2794 5763TIP3 OH288187 9.373 1.040 2.951 -0.5826 -0.0975 0.2305 5763TIP3 H188188 9.294 0.988 2.961 -0.1871 -0.7442 0.0564 5763TIP3 H288189 9.399 1.061 3.041 -0.4588 -0.6429 0.3240 5764TIP3 OH288190 10.584 3.455 4.943 0.3022 0.4340 -0.0502 5764TIP3 H188191 10.547 3.386 5.000 1.3926 0.6843 1.0035 5764TIP3 H288192 10.640 3.506 5.001 1.5380 0.6526 -1.3810 5765TIP3 OH288193 9.098 1.916 12.633 -0.2281 -0.4139 -0.3436 5765TIP3 H188194 9.046 1.858 12.689 -0.0385 -0.4558 -0.2127 5765TIP3 H288195 9.063 2.003 12.651 0.6247 -0.2735 0.7346 5766TIP3 OH288196 11.730 11.764 0.709 -0.6580 0.0104 0.7206 5766TIP3 H188197 11.809 11.756 0.761 0.2288 -0.0383 -0.5980 5766TIP3 H288198 11.760 11.772 0.619 -2.1498 0.0126 0.1825 5767TIP3 OH288199 2.020 6.661 1.709 0.1486 0.2737 -0.6032 5767TIP3 H188200 1.934 6.625 1.729 0.5757 0.0529 1.0500 5767TIP3 H288201 2.037 6.638 1.618 -2.0043 1.3107 -1.3147 5768TIP3 OH288202 2.240 8.055 12.388 0.3554 -0.8740 -0.0065 5768TIP3 H188203 2.167 8.090 12.439 -1.0346 1.4435 -3.2516 5768TIP3 H288204 2.202 7.979 12.342 0.4005 -0.5707 -0.5540 5769TIP3 OH288205 2.512 0.752 1.302 1.0794 0.0491 0.0980 5769TIP3 H188206 2.549 0.702 1.230 1.4314 -0.6372 0.7342 5769TIP3 H288207 2.516 0.692 1.377 -1.4031 -0.0779 0.1950 5770TIP3 OH288208 6.257 4.153 13.588 0.4086 0.7790 -0.4170 5770TIP3 H188209 6.346 4.120 13.576 0.2347 0.2360 -0.2665 5770TIP3 H288210 6.253 4.234 13.537 1.4136 1.5793 0.7192 5771TIP3 OH288211 2.408 2.990 0.697 0.2498 -0.3353 -0.1115 5771TIP3 H188212 2.396 3.001 0.603 -1.2408 -3.1774 -0.3477 5771TIP3 H288213 2.367 2.906 0.718 0.9305 -0.0378 3.0200 5772TIP3 OH288214 1.081 8.190 10.314 0.5656 0.3962 -0.3982 5772TIP3 H188215 0.997 8.235 10.311 0.6945 0.7162 0.6179 5772TIP3 H288216 1.110 8.187 10.222 -0.4518 0.4500 -0.7282 5773TIP3 OH288217 6.543 10.275 14.058 -0.2659 -0.6094 -0.2227 5773TIP3 H188218 6.629 10.242 14.031 -0.4153 -0.0986 -1.4037 5773TIP3 H288219 6.484 10.200 14.047 0.0474 -1.0220 0.7926 5774TIP3 OH288220 9.080 6.817 15.341 0.0402 -0.2599 0.0790 5774TIP3 H188221 9.045 6.838 15.254 -0.2596 -0.7915 0.0664 5774TIP3 H288222 9.003 6.793 15.393 0.2027 0.1866 0.5295 5775TIP3 OH288223 4.807 5.553 3.843 -0.0664 0.2046 -0.3145 5775TIP3 H188224 4.813 5.593 3.756 -0.2643 -1.6819 -1.2429 5775TIP3 H288225 4.739 5.485 3.834 -0.5296 0.3733 1.4911 5776TIP3 OH288226 4.800 6.024 3.764 -0.2725 0.2410 -0.2229 5776TIP3 H188227 4.726 6.074 3.728 -0.7608 -1.6557 -2.0505 5776TIP3 H288228 4.872 6.041 3.703 -0.3420 -0.9605 -0.6577 5777TIP3 OH288229 7.864 1.253 9.054 0.3009 0.0419 0.0089 5777TIP3 H188230 7.863 1.342 9.090 0.2173 0.4672 -0.9907 5777TIP3 H288231 7.780 1.215 9.080 -0.8677 1.2166 -1.7610 5778TIP3 OH288232 6.200 2.355 11.135 -0.8968 0.0522 0.4166 5778TIP3 H188233 6.203 2.259 11.130 -0.9819 0.1084 -1.3416 5778TIP3 H288234 6.193 2.383 11.044 1.4665 1.8213 0.6963 5779TIP3 OH288235 0.142 7.471 10.664 -0.1180 -0.0182 -0.2441 5779TIP3 H188236 0.141 7.566 10.678 1.7379 0.3136 -1.8854 5779TIP3 H288237 0.186 7.436 10.741 -0.9984 0.4327 0.4684 5780TIP3 OH288238 9.748 0.094 14.990 -0.2589 -0.6100 0.2760 5780TIP3 H188239 9.824 0.099 14.931 1.4636 2.5428 2.4333 5780TIP3 H288240 9.689 0.162 14.958 -2.0376 -2.6118 -0.9875 5781TIP3 OH288241 0.309 5.074 14.660 0.0173 0.6617 -0.1491 5781TIP3 H188242 0.352 5.034 14.736 0.8378 -0.1308 -1.0082 5781TIP3 H288243 0.216 5.054 14.672 -0.1034 1.9915 1.4895 5782TIP3 OH288244 11.957 2.769 3.239 0.0906 -0.0383 0.7540 5782TIP3 H188245 12.042 2.749 3.279 -0.3687 -1.6560 1.0039 5782TIP3 H288246 11.920 2.683 3.217 -1.4406 0.6266 0.5731 5783TIP3 OH288247 0.524 1.640 11.767 -0.3438 0.2249 0.1327 5783TIP3 H188248 0.470 1.649 11.689 -0.8659 0.4022 0.5124 5783TIP3 H288249 0.531 1.545 11.780 -1.9105 0.1950 0.9938 5784TIP3 OH288250 8.231 11.025 2.290 -0.6509 -0.0577 0.0007 5784TIP3 H188251 8.235 11.106 2.239 -0.2142 0.1384 0.3333 5784TIP3 H288252 8.317 10.985 2.279 -1.0176 -0.7160 -0.5299 5785TIP3 OH288253 0.112 1.917 0.195 -0.2553 -0.6720 -0.1424 5785TIP3 H188254 0.074 1.977 0.259 0.3313 -1.6797 1.1936 5785TIP3 H288255 0.071 1.941 0.112 -2.1212 -0.2753 0.8481 5786TIP3 OH288256 1.650 1.459 14.137 0.2030 -0.8724 0.3947 5786TIP3 H188257 1.708 1.523 14.178 -0.8549 0.8929 -0.7599 5786TIP3 H288258 1.679 1.455 14.046 0.7081 -2.6330 0.5804 5787TIP3 OH288259 2.317 7.633 5.086 0.1867 -0.1448 0.5031 5787TIP3 H188260 2.403 7.598 5.060 -1.1520 -1.4471 -2.7349 5787TIP3 H288261 2.257 7.559 5.075 -1.9045 1.6429 -1.1149 5788TIP3 OH288262 5.043 11.922 15.165 -0.1215 0.1916 -0.0430 5788TIP3 H188263 5.133 11.895 15.182 0.6546 2.6840 0.0761 5788TIP3 H288264 5.042 11.941 15.071 -0.6987 -0.3752 -0.1580 5789TIP3 OH288265 11.948 8.370 15.292 0.2471 0.1644 -0.4739 5789TIP3 H188266 11.953 8.286 15.246 0.1046 0.6072 -1.3306 5789TIP3 H288267 12.030 8.414 15.270 1.6823 -0.8936 2.3507 5790TIP3 OH288268 12.078 6.713 2.939 0.3170 0.4418 0.5380 5790TIP3 H188269 12.065 6.710 3.034 -0.0077 0.5862 0.4972 5790TIP3 H288270 0.022 6.779 2.926 0.9752 -0.1724 0.7339 5791TIP3 OH288271 1.151 9.637 10.081 -0.1178 -0.3220 0.2999 5791TIP3 H188272 1.210 9.568 10.111 -1.9399 -2.8119 -1.4444 5791TIP3 H288273 1.178 9.653 9.990 -1.1306 -0.3749 -0.0134 5792TIP3 OH288274 4.121 9.570 6.136 0.0170 -0.0354 -0.1510 5792TIP3 H188275 4.120 9.619 6.218 2.1012 -0.4390 0.1650 5792TIP3 H288276 4.212 9.544 6.124 -0.1266 0.4108 -2.8678 5793TIP3 OH288277 5.744 3.487 11.344 -0.3312 -0.1975 -0.2409 5793TIP3 H188278 5.773 3.570 11.381 1.3879 0.4228 -2.7318 5793TIP3 H288279 5.818 3.428 11.353 -1.2802 -1.2866 0.8282 5794TIP3 OH288280 7.072 10.792 0.649 0.0924 -0.2800 -0.3300 5794TIP3 H188281 7.067 10.851 0.725 2.6205 -2.0184 1.3346 5794TIP3 H288282 6.985 10.754 0.643 -0.3019 0.1917 1.4982 5795TIP3 OH288283 11.997 9.228 4.946 -0.3646 -0.6255 0.0443 5795TIP3 H188284 12.020 9.166 4.878 1.0713 -1.2384 1.0318 5795TIP3 H288285 12.070 9.291 4.947 0.1124 -1.1567 1.5866 5796TIP3 OH288286 6.122 5.525 4.786 -0.4379 0.0709 0.3827 5796TIP3 H188287 6.182 5.504 4.714 -1.4347 1.8619 -1.0598 5796TIP3 H288288 6.155 5.607 4.822 -1.3649 0.4874 0.3155 5797TIP3 OH288289 2.181 7.150 11.837 -0.0795 -0.0164 -0.6143 5797TIP3 H188290 2.178 7.128 11.931 -1.3219 1.5341 -0.2456 5797TIP3 H288291 2.132 7.079 11.795 2.6276 -2.1251 -0.4709 5798TIP3 OH288292 5.912 8.814 1.142 -0.4863 0.0157 -0.1891 5798TIP3 H188293 5.844 8.778 1.199 -2.0673 1.7964 -0.8461 5798TIP3 H288294 5.977 8.851 1.203 -1.1329 0.0909 0.4739 5799TIP3 OH288295 10.238 10.279 14.939 0.2914 -0.2756 -0.2669 5799TIP3 H188296 10.151 10.272 14.979 -0.6086 -0.0972 -2.0518 5799TIP3 H288297 10.220 10.314 14.851 2.1382 -0.6102 -0.8106 5800TIP3 OH288298 3.293 7.055 14.001 -0.0234 0.1670 0.3877 5800TIP3 H188299 3.300 7.039 13.907 1.3354 -0.6618 0.6014 5800TIP3 H288300 3.308 7.149 14.010 1.8762 -0.0428 -0.0919 5801TIP3 OH288301 4.781 0.186 4.162 0.5967 -0.0493 -0.3210 5801TIP3 H188302 4.862 0.204 4.114 0.6292 -0.2275 -0.3334 5801TIP3 H288303 4.810 0.144 4.243 0.7151 2.1746 0.8717 5802TIP3 OH288304 10.144 9.594 13.424 0.2766 0.3140 0.6238 5802TIP3 H188305 10.204 9.668 13.425 0.4658 0.1620 2.0128 5802TIP3 H288306 10.057 9.634 13.415 0.5137 0.5760 -0.6016 5803TIP3 OH288307 7.132 0.201 4.319 0.3378 -0.2006 0.6335 5803TIP3 H188308 7.107 0.271 4.259 -0.7565 -0.2664 0.9874 5803TIP3 H288309 7.189 0.144 4.267 -2.0172 -1.2568 -0.9872 5804TIP3 OH288310 5.551 0.150 10.840 -0.0937 -0.3591 -0.2730 5804TIP3 H188311 5.573 0.071 10.791 -2.3186 -0.3232 -1.4514 5804TIP3 H288312 5.492 0.119 10.909 -0.8173 0.2253 -0.6169 5805TIP3 OH288313 3.708 8.377 9.776 0.2900 -0.2001 -0.0475 5805TIP3 H188314 3.753 8.339 9.852 -1.4585 0.0911 1.2027 5805TIP3 H288315 3.635 8.426 9.814 -0.8586 -0.3360 -1.9611 5806TIP3 OH288316 7.163 2.056 14.621 -0.0744 -0.5368 -0.0874 5806TIP3 H188317 7.193 1.966 14.608 -0.6957 -1.1736 2.3015 5806TIP3 H288318 7.086 2.064 14.564 -1.9989 -2.7060 1.9734 5807TIP3 OH288319 10.325 9.561 12.109 -0.0917 -0.7301 0.8292 5807TIP3 H188320 10.326 9.465 12.106 1.9122 -0.7146 -0.5603 5807TIP3 H288321 10.291 9.581 12.197 -1.6874 -2.6506 0.7392 5808TIP3 OH288322 3.960 6.492 5.113 0.3578 0.4089 -1.0696 5808TIP3 H188323 3.968 6.424 5.047 -3.3601 -0.4059 -0.8875 5808TIP3 H288324 3.910 6.562 5.071 -0.7921 0.5144 0.3566 5809TIP3 OH288325 9.256 5.101 14.215 -0.2818 0.2652 0.2493 5809TIP3 H188326 9.248 5.035 14.284 2.0836 1.0487 1.3830 5809TIP3 H288327 9.177 5.155 14.225 -0.2617 0.0368 2.0026 5810TIP3 OH288328 10.445 11.020 14.801 0.2903 0.2064 0.3390 5810TIP3 H188329 10.473 10.986 14.716 0.8484 1.4925 -0.0179 5810TIP3 H288330 10.475 10.955 14.864 1.7036 0.2290 -0.2702 5811TIP3 OH288331 7.721 6.741 12.148 0.3459 0.0365 -0.0390 5811TIP3 H188332 7.666 6.804 12.102 1.7232 -0.1340 -2.0361 5811TIP3 H288333 7.810 6.762 12.122 0.8713 -2.6453 -0.7204 5812TIP3 OH288334 3.766 0.206 14.717 0.2960 -0.1897 -0.0930 5812TIP3 H188335 3.739 0.258 14.792 -0.0208 -0.7041 0.1525 5812TIP3 H288336 3.696 0.217 14.653 0.3263 -0.1515 -0.1198 5813TIP3 OH288337 6.881 0.641 1.918 -0.3867 0.0552 -0.2371 5813TIP3 H188338 6.884 0.706 1.848 0.8563 0.1845 -0.0753 5813TIP3 H288339 6.970 0.608 1.925 -0.6303 -0.4281 0.8486 5814TIP3 OH288340 9.560 10.782 2.743 -0.3053 0.3965 -0.2891 5814TIP3 H188341 9.541 10.871 2.711 -0.7235 1.1827 1.9627 5814TIP3 H288342 9.632 10.794 2.805 -1.0631 -0.6531 0.8408 5815TIP3 OH288343 6.415 10.247 13.533 -0.0494 -1.3103 -0.1946 5815TIP3 H188344 6.412 10.271 13.625 -1.0653 -2.0361 -0.0203 5815TIP3 H288345 6.508 10.229 13.516 0.6314 1.5834 -0.0938 5816TIP3 OH288346 11.494 11.076 10.320 -0.3909 0.3162 -0.3914 5816TIP3 H188347 11.421 11.120 10.278 -1.1962 -1.2292 -0.6875 5816TIP3 H288348 11.552 11.147 10.349 -1.1491 1.5006 -1.6814 5817TIP3 OH288349 5.282 3.986 14.447 -0.3636 -0.0876 -0.4484 5817TIP3 H188350 5.361 3.942 14.479 -1.3442 -2.2204 -0.7477 5817TIP3 H288351 5.210 3.930 14.477 -1.6095 0.5553 -2.0825 5818TIP3 OH288352 7.629 11.005 3.402 -0.1559 0.4449 -0.1765 5818TIP3 H188353 7.626 10.987 3.308 -2.0841 0.9545 -0.2425 5818TIP3 H288354 7.628 11.101 3.408 -1.2311 0.4075 0.3706 5819TIP3 OH288355 12.113 4.826 1.485 -0.2530 -0.1651 0.7684 5819TIP3 H188356 0.009 4.745 1.439 -0.9789 0.0891 -0.0173 5819TIP3 H288357 0.058 4.887 1.458 -0.0952 -0.3202 0.8234 5820TIP3 OH288358 7.382 5.585 0.032 -0.1201 0.5090 -0.2174 5820TIP3 H188359 7.288 5.599 0.019 -0.8005 -1.1138 2.3370 5820TIP3 H288360 7.406 5.521 15.425 -1.4885 -1.0300 0.6853 5821TIP3 OH288361 2.539 8.298 1.153 -0.5452 0.5850 0.0580 5821TIP3 H188362 2.556 8.234 1.084 -3.0257 -0.6750 0.5040 5821TIP3 H288363 2.625 8.316 1.191 0.4290 -1.3461 -1.0897 5822TIP3 OH288364 2.953 3.902 13.350 0.1308 0.4092 -0.5379 5822TIP3 H188365 2.893 3.852 13.404 -0.3961 -0.2040 -1.6430 5822TIP3 H288366 2.937 3.994 13.374 0.7925 0.1055 1.1853 5823TIP3 OH288367 10.977 3.054 9.153 -0.1618 -0.0028 0.5230 5823TIP3 H188368 11.047 3.049 9.087 1.0224 -1.4279 1.8032 5823TIP3 H288369 10.913 3.114 9.116 -0.0518 -1.5267 -2.3970 5824TIP3 OH288370 7.979 4.595 15.018 0.4566 -0.3265 0.4391 5824TIP3 H188371 8.033 4.644 15.081 0.1835 -0.8857 1.1336 5824TIP3 H288372 7.923 4.540 15.073 -0.4008 -0.2007 -0.2867 5825TIP3 OH288373 4.011 5.204 11.582 0.0649 -1.3130 0.1421 5825TIP3 H188374 4.014 5.178 11.674 0.6252 0.2057 0.5936 5825TIP3 H288375 4.102 5.214 11.557 -0.0877 -1.6867 -0.5684 5826TIP3 OH288376 12.031 1.742 1.569 -0.3581 -0.2039 -0.3840 5826TIP3 H188377 12.087 1.779 1.501 0.5543 0.4457 0.6793 5826TIP3 H288378 11.983 1.671 1.526 0.9672 -0.4905 -1.4313 5827TIP3 OH288379 8.053 6.227 12.393 -0.1175 -0.0077 0.0564 5827TIP3 H188380 8.115 6.167 12.353 -0.0898 0.5758 -0.8177 5827TIP3 H288381 8.101 6.310 12.400 -0.3248 0.0600 0.7335 5828TIP3 OH288382 1.064 2.079 13.050 0.2261 -0.7696 -0.4342 5828TIP3 H188383 1.033 2.169 13.042 -0.3591 -0.9675 -0.5010 5828TIP3 H288384 1.085 2.068 13.143 1.0497 -0.3323 -0.5634 5829TIP3 OH288385 1.557 3.257 5.224 0.3000 -0.2580 -0.5793 5829TIP3 H188386 1.624 3.324 5.209 0.2012 -0.1839 -0.6930 5829TIP3 H288387 1.542 3.219 5.137 -1.6949 1.5020 -1.0699 5830TIP3 OH288388 11.916 5.303 1.328 -0.0975 -0.1122 0.5843 5830TIP3 H188389 11.846 5.271 1.384 -0.4948 -2.0862 -0.9295 5830TIP3 H288390 11.996 5.264 1.364 -0.1897 -0.3815 0.4946 5831TIP3 OH288391 6.220 9.586 9.750 -0.2299 -0.5675 -0.0786 5831TIP3 H188392 6.223 9.503 9.704 1.1517 -0.6359 0.0903 5831TIP3 H288393 6.261 9.568 9.835 0.3616 0.3420 -0.1565 5832TIP3 OH288394 0.476 0.046 5.884 0.0709 -0.4544 -0.1624 5832TIP3 H188395 0.401 12.111 5.898 0.9963 -1.5848 0.2388 5832TIP3 H288396 0.552 12.117 5.909 0.9424 0.9364 0.2009 5833TIP3 OH288397 8.205 7.380 14.498 -0.5130 -0.2687 -0.2180 5833TIP3 H188398 8.267 7.434 14.448 -0.7152 -1.3799 -1.7356 5833TIP3 H288399 8.199 7.423 14.583 1.2526 0.6751 -0.5229 5834TIP3 OH288400 0.915 6.541 5.255 0.4111 -0.1535 -0.5607 5834TIP3 H188401 0.861 6.465 5.279 -2.0891 0.5142 -3.5072 5834TIP3 H288402 0.951 6.519 5.169 0.1196 1.7339 -1.2064 5835TIP3 OH288403 0.610 3.528 1.537 0.0475 -0.3895 -0.2571 5835TIP3 H188404 0.632 3.436 1.554 0.7785 0.0123 1.0884 5835TIP3 H288405 0.689 3.564 1.496 1.2984 0.5362 2.6888 5836TIP3 OH288406 5.565 7.309 14.018 0.5798 -0.1249 -0.3505 5836TIP3 H188407 5.576 7.338 13.928 -0.2864 -1.2975 -0.8521 5836TIP3 H288408 5.474 7.279 14.024 0.3792 0.6607 1.1273 5837TIP3 OH288409 8.758 6.855 0.140 0.1470 0.2226 -0.1285 5837TIP3 H188410 8.677 6.906 0.146 -0.3992 -0.5654 -0.6016 5837TIP3 H288411 8.730 6.768 0.112 1.2800 0.3075 -1.7178 5838TIP3 OH288412 5.240 5.520 0.040 -0.0466 0.1997 0.6471 5838TIP3 H188413 5.161 5.539 0.091 0.7816 3.1850 0.9802 5838TIP3 H288414 5.216 5.541 15.411 -0.0227 -0.2431 0.5339 5839TIP3 OH288415 9.331 11.309 4.876 0.2867 0.2120 -0.1791 5839TIP3 H188416 9.269 11.292 4.805 0.3849 -1.5200 0.1039 5839TIP3 H288417 9.416 11.287 4.840 0.8056 2.5084 -0.5397 5840TIP3 OH288418 8.163 10.114 0.541 -0.1371 0.3943 0.3570 5840TIP3 H188419 8.215 10.172 0.597 0.7123 -0.3283 0.3455 5840TIP3 H288420 8.121 10.054 0.601 -0.4087 0.5370 0.3130 5841TIP3 OH288421 6.529 0.211 14.787 0.3195 -0.4082 -0.0795 5841TIP3 H188422 6.483 0.129 14.771 0.7315 -0.4902 -0.8805 5841TIP3 H288423 6.523 0.223 14.882 -2.2310 0.1254 -0.2477 5842TIP3 OH288424 2.009 9.209 4.642 -0.1647 -0.3808 -0.1868 5842TIP3 H188425 2.050 9.163 4.716 -1.1753 -2.3587 -0.7863 5842TIP3 H288426 2.024 9.152 4.567 1.2869 1.8298 -1.6836 5843TIP3 OH288427 8.537 2.211 3.964 0.2316 -0.2093 -0.4739 5843TIP3 H188428 8.482 2.185 3.890 -1.0626 -3.1192 1.3209 5843TIP3 H288429 8.510 2.301 3.983 -1.3137 -0.3187 -1.8900 5844TIP3 OH288430 4.690 2.650 5.675 0.0368 0.0611 -0.1666 5844TIP3 H188431 4.731 2.577 5.628 0.6047 0.8869 -0.9714 5844TIP3 H288432 4.696 2.625 5.768 -1.4277 -1.7682 -0.4978 5845TIP3 OH288433 8.401 7.945 12.460 0.2274 0.3111 0.4557 5845TIP3 H188434 8.440 7.873 12.509 0.0102 -0.0283 0.1254 5845TIP3 H288435 8.439 7.938 12.372 -1.6636 -0.9277 -0.3334 5846TIP3 OH288436 5.362 4.213 13.492 -0.2865 0.1832 -0.1607 5846TIP3 H188437 5.442 4.201 13.542 -0.6283 -1.2618 0.1062 5846TIP3 H288438 5.388 4.202 13.401 -0.5474 -3.1505 0.0442 5847TIP3 OH288439 10.261 0.112 1.556 -0.2592 -0.3701 -0.0984 5847TIP3 H188440 10.236 0.113 1.463 1.9763 3.1803 -0.8609 5847TIP3 H288441 10.333 0.049 1.560 0.1567 0.0195 -0.9957 5848TIP3 OH288442 0.032 6.021 13.989 0.0100 -0.3954 0.5045 5848TIP3 H188443 0.011 5.928 13.980 -0.8345 -0.3045 1.4036 5848TIP3 H288444 0.126 6.023 14.003 0.4039 -0.9535 -1.7435 5849TIP3 OH288445 7.334 10.783 11.172 0.2564 0.1945 -0.2280 5849TIP3 H188446 7.409 10.842 11.179 -0.5317 1.2659 -0.5157 5849TIP3 H288447 7.272 10.815 11.238 -0.1204 -0.4261 -0.2709 5850TIP3 OH288448 1.342 10.589 13.643 0.7491 0.5038 -0.3280 5850TIP3 H188449 1.354 10.570 13.736 1.8149 1.8253 -0.1637 5850TIP3 H288450 1.278 10.660 13.641 1.1131 0.8262 -0.5685 5851TIP3 OH288451 1.970 0.950 10.004 0.4269 -0.3260 0.0528 5851TIP3 H188452 2.062 0.931 10.025 0.6116 0.8013 0.3253 5851TIP3 H288453 1.964 1.045 10.010 -1.2943 -0.4901 2.3646 5852TIP3 OH288454 8.569 1.414 9.257 -0.0916 -0.3629 -0.6588 5852TIP3 H188455 8.518 1.342 9.221 1.3845 -1.1130 -1.3333 5852TIP3 H288456 8.660 1.385 9.250 0.4216 0.7154 0.9537 5853TIP3 OH288457 4.114 9.932 5.247 0.8350 -0.4990 0.6239 5853TIP3 H188458 4.059 9.903 5.320 -0.4318 1.1200 0.3718 5853TIP3 H288459 4.053 9.969 5.184 2.1137 0.1779 -0.2687 5854TIP3 OH288460 0.708 5.999 11.637 0.1293 -0.0845 -0.5492 5854TIP3 H188461 0.760 5.972 11.713 -3.0887 -0.7798 1.6214 5854TIP3 H288462 0.737 5.941 11.567 2.4078 -0.2226 0.4103 5855TIP3 OH288463 1.361 5.731 9.621 -0.2641 -0.2497 -0.2135 5855TIP3 H188464 1.270 5.722 9.592 0.4219 -0.9893 -2.3850 5855TIP3 H288465 1.393 5.641 9.625 0.8105 0.0639 -1.1595 5856TIP3 OH288466 7.754 10.802 0.707 -0.2393 0.1876 -0.1381 5856TIP3 H188467 7.750 10.811 0.803 -0.2799 0.0752 -0.1286 5856TIP3 H288468 7.775 10.709 0.693 -2.1190 -0.2542 -0.2706 5857TIP3 OH288469 6.494 4.506 12.658 -0.0579 0.5316 0.2668 5857TIP3 H188470 6.521 4.548 12.740 -1.3509 0.3358 0.8190 5857TIP3 H288471 6.545 4.551 12.590 0.2323 1.4506 1.0660 5858TIP3 OH288472 11.018 7.632 1.631 0.2353 -0.4154 0.3840 5858TIP3 H188473 10.937 7.653 1.585 -0.2107 -0.8238 0.9836 5858TIP3 H288474 11.078 7.704 1.607 -0.7870 0.7407 1.1805 5859TIP3 OH288475 7.812 11.646 9.893 -0.0773 -0.5493 -0.1440 5859TIP3 H188476 7.810 11.557 9.927 -0.2842 -0.2056 0.7694 5859TIP3 H288477 7.729 11.684 9.920 0.7209 0.4512 0.9700 5860TIP3 OH288478 2.425 0.063 0.099 -0.1964 -0.3608 -0.1576 5860TIP3 H188479 2.446 0.082 0.008 -2.6604 0.1106 -0.7093 5860TIP3 H288480 2.491 0.112 0.149 0.3637 0.5177 -1.6722 5861TIP3 OH288481 8.362 10.523 13.231 -0.5194 -0.2353 0.2429 5861TIP3 H188482 8.355 10.604 13.180 -0.9161 -0.9170 -0.8389 5861TIP3 H288483 8.442 10.533 13.282 1.3797 -0.5299 -2.4565 5862TIP3 OH288484 4.457 11.498 0.123 -0.6536 0.0774 -0.0412 5862TIP3 H188485 4.388 11.522 0.184 -0.8927 -0.5874 -0.0426 5862TIP3 H288486 4.525 11.459 0.178 0.0079 1.2815 0.0423 5863TIP3 OH288487 1.791 6.880 14.338 -0.2976 0.0064 -0.2263 5863TIP3 H188488 1.752 6.915 14.418 0.5004 -3.2320 1.7387 5863TIP3 H288489 1.720 6.830 14.297 0.0167 -0.5751 -0.0743 5864TIP3 OH288490 8.096 10.778 12.983 -0.2705 -0.2875 0.1099 5864TIP3 H188491 8.066 10.863 12.951 -1.7794 -1.0418 -0.5819 5864TIP3 H288492 8.018 10.738 13.021 0.6796 -0.9063 1.5026 5865TIP3 OH288493 4.958 5.741 5.509 0.3582 0.4304 -0.0765 5865TIP3 H188494 4.976 5.664 5.562 -0.6507 0.1805 -0.0814 5865TIP3 H288495 5.007 5.812 5.552 1.4672 -0.2306 -0.2021 5866TIP3 OH288496 8.281 2.470 4.869 -0.9008 0.1937 0.2823 5866TIP3 H188497 8.273 2.378 4.894 1.2453 -0.4404 -1.1703 5866TIP3 H288498 8.344 2.506 4.932 -2.6977 1.0870 1.6788 5867TIP3 OH288499 1.334 6.813 6.634 -0.1173 0.2426 -0.2477 5867TIP3 H188500 1.252 6.860 6.617 -0.1155 0.2878 -0.1348 5867TIP3 H288501 1.387 6.829 6.557 -0.6096 -0.6493 -0.7862 5868TIP3 OH288502 5.439 1.123 13.544 -0.1178 -0.2478 0.0586 5868TIP3 H188503 5.503 1.077 13.598 -0.5297 -0.3784 0.4399 5868TIP3 H288504 5.463 1.216 13.552 0.8504 -0.3940 -0.8913 5869TIP3 OH288505 12.105 2.757 0.668 0.2807 0.2514 0.1315 5869TIP3 H188506 0.018 2.751 0.580 1.3317 1.5294 0.4559 5869TIP3 H288507 0.041 2.706 0.723 0.0764 0.1258 0.2396 5870TIP3 OH288508 7.670 3.481 3.490 -0.2931 -0.2985 -0.1322 5870TIP3 H188509 7.616 3.451 3.417 1.2728 -0.7319 -1.1569 5870TIP3 H288510 7.657 3.415 3.558 -2.0327 0.2904 0.1717 5871TIP3 OH288511 10.278 7.742 14.380 0.3082 -0.2707 0.2466 5871TIP3 H188512 10.190 7.779 14.373 -0.2366 -1.7091 -0.7428 5871TIP3 H288513 10.335 7.819 14.383 -0.9721 0.7090 1.4058 5872TIP3 OH288514 0.157 8.678 13.603 0.4862 -0.4337 0.6253 5872TIP3 H188515 0.231 8.626 13.572 0.5138 0.4124 -0.8162 5872TIP3 H288516 0.080 8.632 13.571 0.4607 -0.3069 0.5038 5873TIP3 OH288517 11.232 10.261 12.001 -0.0271 0.4095 0.3582 5873TIP3 H188518 11.219 10.247 12.095 1.4185 0.7300 0.6318 5873TIP3 H288519 11.321 10.229 11.984 -0.9513 -1.4940 -1.3061 5874TIP3 OH288520 7.808 4.263 1.040 -0.4161 0.6785 0.1128 5874TIP3 H188521 7.868 4.283 0.968 -0.0769 -0.4670 0.0515 5874TIP3 H288522 7.743 4.205 1.000 0.3289 -0.7783 0.9275 5875TIP3 OH288523 1.221 5.036 5.789 -0.1051 0.6277 -0.3260 5875TIP3 H188524 1.240 5.055 5.697 -0.1632 1.2053 -0.2268 5875TIP3 H288525 1.237 5.119 5.834 1.8061 -0.1247 0.4859 5876TIP3 OH288526 11.636 3.068 14.965 -0.2116 -0.1235 0.8988 5876TIP3 H188527 11.681 3.025 15.037 1.1197 0.3739 0.4022 5876TIP3 H288528 11.555 3.018 14.953 -0.7491 0.1417 3.0929 5877TIP3 OH288529 0.637 4.266 5.965 -0.4856 0.0844 -0.4926 5877TIP3 H188530 0.613 4.359 5.962 -0.7361 0.0291 -0.2914 5877TIP3 H288531 0.659 4.251 6.057 -0.9779 -0.1855 -0.4173 5878TIP3 OH288532 6.108 8.271 13.503 0.3075 -0.3733 0.3352 5878TIP3 H188533 6.070 8.187 13.475 -0.5023 0.3901 -0.9604 5878TIP3 H288534 6.065 8.290 13.587 -0.8219 -0.4214 -0.2150 5879TIP3 OH288535 10.799 1.057 10.203 -0.4632 -0.2336 -0.4257 5879TIP3 H188536 10.772 1.045 10.293 2.3886 -1.2642 0.4233 5879TIP3 H288537 10.810 1.151 10.192 -1.1285 -0.0838 0.2016 5880TIP3 OH288538 7.825 11.587 9.615 0.5254 0.1524 -0.6534 5880TIP3 H188539 7.810 11.618 9.704 1.0986 -0.2310 -0.4216 5880TIP3 H288540 7.919 11.596 9.601 0.8684 -2.1756 -0.2941 5881TIP3 OH288541 4.826 8.761 10.161 0.4638 -0.2919 0.6796 5881TIP3 H188542 4.797 8.688 10.106 0.9731 -0.5207 0.7000 5881TIP3 H288543 4.811 8.839 10.108 -1.2942 -0.2747 1.1476 5882TIP3 OH288544 9.180 6.509 10.622 -0.1459 0.2257 0.0605 5882TIP3 H188545 9.269 6.545 10.633 -0.2191 1.0153 -1.6418 5882TIP3 H288546 9.131 6.580 10.579 -1.1573 -0.8053 -0.5318 5883TIP3 OH288547 9.719 2.855 11.753 -0.2092 -0.2482 0.1047 5883TIP3 H188548 9.691 2.892 11.837 -0.6113 0.6120 -0.3987 5883TIP3 H288549 9.810 2.829 11.768 0.1992 1.2508 0.3952 5884TIP3 OH288550 6.104 8.980 1.272 -0.2077 0.2240 0.3151 5884TIP3 H188551 6.124 9.002 1.363 -0.3606 1.3544 0.0893 5884TIP3 H288552 6.184 8.999 1.224 -0.8790 2.0836 -0.1579 5885TIP3 OH288553 9.923 9.702 3.831 -0.3032 0.0563 -0.5323 5885TIP3 H188554 9.837 9.741 3.814 -0.3200 0.2965 0.0691 5885TIP3 H288555 9.931 9.702 3.927 -0.1516 -1.1093 -0.5351 5886TIP3 OH288556 7.643 0.464 11.085 0.5492 -0.4199 0.0933 5886TIP3 H188557 7.603 0.474 11.171 -2.0654 -1.6349 -0.8629 5886TIP3 H288558 7.686 0.378 11.089 -0.4707 -0.9531 -0.1012 5887TIP3 OH288559 7.969 10.671 9.480 0.1682 0.2109 0.5335 5887TIP3 H188560 7.961 10.730 9.405 1.7313 0.8540 0.8329 5887TIP3 H288561 7.881 10.669 9.518 -0.1778 1.5105 -0.1198 5888TIP3 OH288562 0.801 8.648 14.802 -0.5840 -0.1427 -0.6516 5888TIP3 H188563 0.768 8.576 14.747 -0.8070 -1.7978 1.5351 5888TIP3 H288564 0.727 8.709 14.806 -0.7061 -0.1771 -1.8328 5889TIP3 OH288565 2.604 6.840 15.066 -0.4852 0.3671 -0.1350 5889TIP3 H188566 2.633 6.753 15.040 0.3684 0.7514 -0.4769 5889TIP3 H288567 2.542 6.866 14.998 -1.7986 -0.5156 0.6789 5890TIP3 OH288568 8.616 3.124 4.578 0.2690 0.1037 0.0553 5890TIP3 H188569 8.534 3.085 4.608 -0.0822 -0.1827 -1.2329 5890TIP3 H288570 8.647 3.175 4.653 -1.2236 0.4490 0.4648 5891TIP3 OH288571 4.892 10.619 10.958 0.1142 0.1711 -0.3686 5891TIP3 H188572 4.899 10.524 10.948 -1.9866 -0.3858 2.1445 5891TIP3 H288573 4.844 10.648 10.881 -2.2620 -1.4073 0.4094 5892TIP3 OH288574 5.608 1.472 0.902 0.2338 -0.7388 0.7412 5892TIP3 H188575 5.530 1.488 0.848 1.0484 0.3069 -0.1718 5892TIP3 H288576 5.603 1.379 0.924 -0.8307 -0.8800 -0.0262 5893TIP3 OH288577 2.389 0.368 4.703 0.2878 -0.2027 0.2805 5893TIP3 H188578 2.482 0.371 4.726 0.6103 0.1207 -0.9975 5893TIP3 H288579 2.360 0.281 4.731 1.3093 -0.8096 -0.5206 5894TIP3 OH288580 8.826 0.532 11.811 -0.7564 0.2566 0.1190 5894TIP3 H188581 8.782 0.486 11.740 -2.2030 1.6639 0.0405 5894TIP3 H288582 8.792 0.492 11.891 -1.4284 0.6444 0.0382 5895TIP3 OH288583 7.385 6.615 14.031 0.0814 -0.1664 0.1966 5895TIP3 H188584 7.395 6.522 14.010 -1.3928 -0.2034 -0.4198 5895TIP3 H288585 7.467 6.638 14.074 1.0327 -1.4126 -0.8608 5896TIP3 OH288586 8.915 7.982 10.007 0.2932 -0.0684 0.0419 5896TIP3 H188587 8.889 7.977 9.915 3.2575 0.1419 -0.9105 5896TIP3 H288588 9.008 7.960 10.007 0.6125 0.8551 2.8940 5897TIP3 OH288589 11.012 2.955 12.752 0.0056 -0.5949 -0.0496 5897TIP3 H188590 11.016 2.913 12.666 2.2349 1.3910 -1.0188 5897TIP3 H288591 11.075 2.906 12.805 -0.8143 -1.3407 0.2639 5898TIP3 OH288592 2.951 8.717 4.187 0.9248 0.3617 0.0988 5898TIP3 H188593 2.964 8.639 4.133 0.8019 0.3240 0.1224 5898TIP3 H288594 2.967 8.687 4.276 -2.0150 -0.3999 0.4707 5899TIP3 OH288595 4.615 11.946 14.203 -0.0965 0.2569 0.1346 5899TIP3 H188596 4.646 11.884 14.137 0.4910 1.4990 -0.7974 5899TIP3 H288597 4.520 11.951 14.188 0.0987 0.9461 -1.0215 5900TIP3 OH288598 0.951 3.165 5.146 0.3019 -0.6156 0.2549 5900TIP3 H188599 0.867 3.146 5.104 0.8725 -0.1457 -1.1603 5900TIP3 H288600 0.963 3.259 5.135 0.0112 -0.2563 2.4361 5901TIP3 OH288601 8.819 2.757 1.670 -0.1553 0.5642 0.1547 5901TIP3 H188602 8.876 2.684 1.646 0.1132 0.7952 0.0896 5901TIP3 H288603 8.878 2.829 1.690 -0.4094 0.6295 0.6744 5902TIP3 OH288604 6.243 5.261 3.732 -0.3648 -0.6598 0.2785 5902TIP3 H188605 6.218 5.343 3.774 -1.8719 -0.8025 -0.2788 5902TIP3 H288606 6.327 5.238 3.772 0.9719 1.9995 -0.7626 5903TIP3 OH288607 11.788 7.334 1.451 -0.2697 0.0689 -0.2997 5903TIP3 H188608 11.770 7.268 1.385 1.2938 -0.3825 -0.3140 5903TIP3 H288609 11.804 7.415 1.402 2.2806 -0.5626 -0.6562 5904TIP3 OH288610 10.653 5.233 0.830 0.0940 0.4690 0.9102 5904TIP3 H188611 10.675 5.322 0.857 0.2704 1.2961 -1.6269 5904TIP3 H288612 10.623 5.243 0.739 -0.0720 -2.0487 0.6224 5905TIP3 OH288613 0.841 8.184 2.067 -0.4442 -0.2675 0.4496 5905TIP3 H188614 0.816 8.223 1.983 -0.8324 1.2606 1.2425 5905TIP3 H288615 0.920 8.231 2.092 0.5686 -1.7797 0.2468 5906TIP3 OH288616 9.863 5.777 11.137 0.0924 1.1749 0.2066 5906TIP3 H188617 9.889 5.686 11.153 -0.7919 0.5717 -1.5103 5906TIP3 H288618 9.787 5.770 11.078 0.2421 3.0314 -0.2601 5907TIP3 OH288619 5.058 0.707 1.216 -0.7881 0.2296 -0.3746 5907TIP3 H188620 4.986 0.684 1.276 0.6517 3.0927 2.7927 5907TIP3 H288621 5.021 0.773 1.158 -1.1415 0.4235 0.0671 5908TIP3 OH288622 2.759 8.335 10.094 -0.2526 0.4129 0.6810 5908TIP3 H188623 2.715 8.293 10.019 0.2458 1.2089 -0.0778 5908TIP3 H288624 2.809 8.264 10.134 -1.2043 -0.2185 0.7976 5909TIP3 OH288625 6.547 7.804 11.806 -0.6439 -0.2111 0.3885 5909TIP3 H188626 6.602 7.798 11.884 0.2237 1.0939 -0.0944 5909TIP3 H288627 6.469 7.754 11.828 0.3115 -1.3067 1.4524 5910TIP3 OH288628 3.491 2.939 3.423 0.1131 -0.3728 -0.3071 5910TIP3 H188629 3.540 2.891 3.356 -0.8129 1.0666 -2.0983 5910TIP3 H288630 3.418 2.882 3.446 0.7436 -1.1101 -0.0890 5911TIP3 OH288631 10.373 2.074 14.007 -0.3153 0.2378 0.1590 5911TIP3 H188632 10.334 1.990 13.979 -0.0035 0.8102 -2.2614 5911TIP3 H288633 10.361 2.076 14.102 -0.7748 -2.3200 0.2302 5912TIP3 OH288634 8.754 11.746 11.550 -0.7078 -0.2840 -0.0458 5912TIP3 H188635 8.695 11.795 11.606 -0.0010 0.5094 0.0338 5912TIP3 H288636 8.792 11.812 11.492 -0.8920 -0.9816 -0.9744 5913TIP3 OH288637 7.926 11.911 10.738 -0.6144 -0.5054 -0.1319 5913TIP3 H188638 7.977 11.854 10.681 -0.1734 -3.1013 2.6077 5913TIP3 H288639 7.981 11.989 10.748 -0.0721 -0.5985 -2.0500 5914TIP3 OH288640 4.264 6.670 5.155 -0.3455 -0.2820 0.4197 5914TIP3 H188641 4.193 6.677 5.091 1.1155 0.5345 -1.2185 5914TIP3 H288642 4.318 6.598 5.121 0.9504 0.7726 0.1939 5915TIP3 OH288643 3.957 7.575 1.732 -0.5076 -0.1011 -0.4579 5915TIP3 H188644 4.000 7.535 1.807 -0.1381 -0.9330 -1.1052 5915TIP3 H288645 3.898 7.507 1.698 -0.1809 0.0213 -1.3146 5916TIP3 OH288646 8.342 4.618 2.912 0.0427 -0.2147 0.0612 5916TIP3 H188647 8.365 4.691 2.969 1.0468 0.6715 -1.4170 5916TIP3 H288648 8.331 4.658 2.825 -1.5398 -1.4947 -0.3834 5917TIP3 OH288649 4.951 4.627 4.214 -0.2420 0.2156 0.3592 5917TIP3 H188650 4.906 4.706 4.244 0.2733 0.8382 -0.4610 5917TIP3 H288651 5.042 4.638 4.244 -0.0196 0.2506 -0.2950 5918TIP3 OH288652 0.287 3.295 5.428 -0.0912 -0.1754 0.3013 5918TIP3 H188653 0.233 3.233 5.477 -0.0516 1.8613 3.1506 5918TIP3 H288654 0.225 3.340 5.371 -1.0734 0.5267 1.8408 5919TIP3 OH288655 10.166 5.443 11.096 -0.5382 -0.3057 -0.2386 5919TIP3 H188656 10.189 5.448 11.189 -2.7579 -2.3760 0.5568 5919TIP3 H288657 10.070 5.438 11.096 -0.5550 -1.3877 -2.5582 5920TIP3 OH288658 11.536 6.555 2.039 -0.6860 -0.2071 -0.0841 5920TIP3 H188659 11.514 6.644 2.011 0.8326 0.0302 -0.6184 5920TIP3 H288660 11.529 6.556 2.134 -0.4796 0.5445 -0.0756 5921TIP3 OH288661 7.510 0.718 11.965 0.1546 -0.1132 0.2806 5921TIP3 H188662 7.513 0.802 11.919 3.0599 0.2563 0.9105 5921TIP3 H288663 7.453 0.733 12.040 -2.5355 0.0483 -1.6607 5922TIP3 OH288664 10.744 11.364 0.225 0.4279 -0.3354 -0.3599 5922TIP3 H188665 10.803 11.329 0.292 0.5705 0.4562 -0.0695 5922TIP3 H288666 10.658 11.366 0.267 0.3359 -0.7317 -0.5207 5923TIP3 OH288667 8.956 11.392 9.832 -0.3767 0.1227 0.2645 5923TIP3 H188668 8.861 11.403 9.826 -0.1195 2.3553 -0.9028 5923TIP3 H288669 8.983 11.366 9.744 -0.0693 -2.8065 1.1297 5924TIP3 OH288670 3.595 0.272 0.438 0.2813 -0.0183 0.4806 5924TIP3 H188671 3.579 0.341 0.502 1.6928 1.3786 -0.5811 5924TIP3 H288672 3.551 0.304 0.358 0.3887 -0.6673 0.1564 5925TIP3 OH288673 3.725 6.675 12.359 -0.2346 0.0341 -0.3907 5925TIP3 H188674 3.752 6.594 12.317 0.1429 0.4195 -0.9047 5925TIP3 H288675 3.632 6.683 12.340 -1.2357 -2.1076 2.6891 5926TIP3 OH288676 10.599 1.700 2.770 -0.2167 0.2268 0.1618 5926TIP3 H188677 10.587 1.630 2.835 -1.2167 0.4776 0.2671 5926TIP3 H288678 10.533 1.683 2.704 0.1654 0.5306 -0.3062 5927TIP3 OH288679 1.785 8.651 4.803 0.7128 -0.2112 0.1619 5927TIP3 H188680 1.764 8.686 4.889 0.6957 0.9283 -0.2887 5927TIP3 H288681 1.871 8.687 4.782 -0.8710 2.7420 -1.8968 5928TIP3 OH288682 7.915 2.711 0.776 0.4515 0.1212 0.2886 5928TIP3 H188683 7.841 2.681 0.829 0.9243 0.0695 0.9327 5928TIP3 H288684 7.875 2.757 0.702 -0.3327 -2.5827 -1.0762 5929TIP3 OH288685 8.587 3.664 4.705 -0.0722 0.4819 0.0151 5929TIP3 H188686 8.590 3.586 4.761 -0.3141 1.0010 0.7631 5929TIP3 H288687 8.679 3.691 4.698 -0.1084 0.8574 0.8150 5930TIP3 OH288688 10.750 8.403 10.935 -0.1083 0.4594 0.3744 5930TIP3 H188689 10.794 8.388 10.851 -1.6269 -0.1153 -0.3439 5930TIP3 H288690 10.692 8.478 10.919 -0.7131 0.0849 0.7926 5931TIP3 OH288691 5.435 10.905 4.000 0.2693 0.4933 0.3851 5931TIP3 H188692 5.525 10.905 3.966 1.0382 -1.5017 2.2125 5931TIP3 H288693 5.383 10.870 3.928 1.4730 -1.3239 0.3206 5932TIP3 OH288694 6.215 10.722 4.813 0.7419 -0.3777 0.1002 5932TIP3 H188695 6.144 10.759 4.760 0.2417 1.5877 1.9886 5932TIP3 H288696 6.292 10.724 4.755 -0.1056 0.1314 -1.0521 5933TIP3 OH288697 7.122 0.398 1.064 0.0060 0.1028 -0.2864 5933TIP3 H188698 7.201 0.369 1.109 0.0438 -0.5866 -0.7763 5933TIP3 H288699 7.149 0.475 1.014 -0.0295 0.8613 0.8187 5934TIP3 OH288700 8.653 1.095 1.487 -0.2199 0.0031 -0.1447 5934TIP3 H188701 8.602 1.151 1.545 0.4642 0.9175 -0.4075 5934TIP3 H288702 8.728 1.149 1.461 0.7846 -1.2250 0.0748 5935TIP3 OH288703 9.030 11.919 13.867 -0.3116 -0.4877 0.0801 5935TIP3 H188704 9.109 11.932 13.920 -0.0532 -0.5908 -0.2717 5935TIP3 H288705 8.984 11.846 13.908 0.3406 -1.1570 -0.3478 5936TIP3 OH288706 0.833 0.124 2.412 0.1597 0.3847 -0.6873 5936TIP3 H188707 0.796 0.115 2.500 0.0796 1.8786 -0.5509 5936TIP3 H288708 0.773 0.182 2.366 -0.7213 -1.6558 -2.3063 5937TIP3 OH288709 7.742 5.330 10.995 0.4616 0.4588 -0.0447 5937TIP3 H188710 7.763 5.376 10.914 -1.1681 0.2664 -0.6318 5937TIP3 H288711 7.647 5.316 10.990 -0.0610 2.2313 2.8293 5938TIP3 OH288712 9.086 8.042 10.404 -0.6123 0.6505 0.7301 5938TIP3 H188713 9.100 8.113 10.341 -1.7899 1.0647 0.9013 5938TIP3 H288714 9.154 7.977 10.383 -1.7024 0.1886 -1.8223 5939TIP3 OH288715 5.752 1.850 5.798 0.0996 0.1112 -0.3897 5939TIP3 H188716 5.660 1.832 5.780 0.0030 -0.4774 0.6046 5939TIP3 H288717 5.766 1.939 5.766 -0.7744 0.1473 -0.6898 5940TIP3 OH288718 6.977 3.353 3.530 0.1343 -0.2325 0.1122 5940TIP3 H188719 6.886 3.336 3.556 -0.3121 -1.1139 -1.8746 5940TIP3 H288720 6.970 3.419 3.461 1.0174 -0.2250 0.0213 5941TIP3 OH288721 9.169 10.725 3.633 0.2722 -0.1947 0.2733 5941TIP3 H188722 9.198 10.644 3.590 0.6989 -0.0401 0.2669 5941TIP3 H288723 9.206 10.720 3.721 -2.3597 -1.5455 1.4409 5942TIP3 OH288724 1.742 10.265 11.231 0.5470 0.3148 -0.1915 5942TIP3 H188725 1.765 10.350 11.194 1.3914 -0.3986 -1.3673 5942TIP3 H288726 1.815 10.207 11.208 -1.3179 -1.4809 -2.1197 5943TIP3 OH288727 1.468 8.711 4.899 -0.6598 0.1868 0.0557 5943TIP3 H188728 1.450 8.780 4.963 -1.4210 0.9837 -0.9823 5943TIP3 H288729 1.505 8.756 4.823 -1.4546 -0.4822 -0.7661 5944TIP3 OH288730 11.238 7.849 1.109 -0.5268 0.7182 0.2187 5944TIP3 H188731 11.188 7.878 1.185 -0.2828 1.5447 0.0799 5944TIP3 H288732 11.258 7.757 1.126 -1.2589 0.6477 0.7237 5945TIP3 OH288733 0.947 3.296 13.791 0.2800 0.2280 -0.1072 5945TIP3 H188734 0.957 3.391 13.798 0.2045 0.3363 -1.1707 5945TIP3 H288735 0.883 3.285 13.721 0.4047 -0.6097 -0.0924 5946TIP3 OH288736 6.874 10.238 12.356 0.7502 0.0036 0.0979 5946TIP3 H188737 6.921 10.154 12.356 -0.0135 -0.4364 -0.5741 5946TIP3 H288738 6.931 10.298 12.308 1.2380 -0.1573 0.4630 5947TIP3 OH288739 9.856 1.466 0.216 -0.6708 0.4276 -0.1284 5947TIP3 H188740 9.858 1.416 0.134 0.1949 -2.0824 1.3250 5947TIP3 H288741 9.946 1.466 0.246 -1.1002 0.6141 1.2119 5948TIP3 OH288742 10.853 9.045 3.511 -0.3988 0.3458 -0.5802 5948TIP3 H188743 10.840 9.053 3.606 0.4338 -0.1810 -0.4103 5948TIP3 H288744 10.886 8.956 3.499 -1.2399 0.1455 -1.4571 5949TIP3 OH288745 7.557 0.456 10.835 -0.7639 0.0390 -0.7509 5949TIP3 H188746 7.521 0.544 10.850 2.2341 1.2952 -0.2143 5949TIP3 H288747 7.612 0.440 10.911 -0.8614 -2.1555 -1.0824 5950TIP3 OH288748 4.744 9.079 12.441 -0.0333 0.1832 -0.5492 5950TIP3 H188749 4.823 9.113 12.398 -0.6847 1.9738 -0.4146 5950TIP3 H288750 4.672 9.107 12.384 -0.6767 -0.2011 0.0622 5951TIP3 OH288751 5.506 2.099 4.035 -0.4518 -0.5865 -0.1710 5951TIP3 H188752 5.529 2.162 4.103 0.2840 0.2216 -1.1362 5951TIP3 H288753 5.488 2.018 4.082 -2.2909 0.5427 1.1917 5952TIP3 OH288754 1.626 10.711 12.371 0.2143 -0.2892 -0.7062 5952TIP3 H188755 1.604 10.719 12.278 0.7124 0.3133 -0.7780 5952TIP3 H288756 1.552 10.664 12.410 0.4668 -1.4689 -1.5880 5953TIP3 OH288757 1.386 3.099 3.742 -0.2066 0.0749 -0.3768 5953TIP3 H188758 1.472 3.079 3.706 0.3131 0.4900 0.5979 5953TIP3 H288759 1.370 3.190 3.718 0.3302 0.4909 0.7411 5954TIP3 OH288760 9.314 11.143 13.677 -0.3017 0.2199 0.1310 5954TIP3 H188761 9.265 11.093 13.741 0.0542 1.4684 1.4189 5954TIP3 H288762 9.310 11.234 13.708 -0.0580 0.8562 -1.5693 5955TIP3 OH288763 6.163 2.535 2.374 -0.2668 0.5613 0.4990 5955TIP3 H188764 6.151 2.542 2.468 1.6951 0.0404 0.8141 5955TIP3 H288765 6.129 2.448 2.351 0.8523 -0.0199 1.0145 5956TIP3 OH288766 7.348 9.918 13.727 -0.1497 0.5313 0.2705 5956TIP3 H188767 7.300 9.991 13.767 0.9123 0.1829 2.3051 5956TIP3 H288768 7.303 9.840 13.758 1.1763 0.2261 1.5015 5957TIP3 OH288769 10.382 2.608 1.177 0.6791 0.0547 -0.4620 5957TIP3 H188770 10.469 2.570 1.165 0.3654 -1.3140 1.1721 5957TIP3 H288771 10.398 2.701 1.191 1.9773 -0.2878 0.5216 5958TIP3 OH288772 11.999 7.735 14.067 -0.0774 0.2128 -0.2979 5958TIP3 H188773 12.061 7.690 14.124 -0.2445 -1.4285 -1.3440 5958TIP3 H288774 11.967 7.809 14.119 1.2609 -0.0710 0.9689 5959TIP3 OH288775 10.286 0.088 14.139 -0.0952 -0.5035 -0.3754 5959TIP3 H188776 10.312 0.050 14.223 2.4039 -0.5958 -1.1217 5959TIP3 H288777 10.335 0.170 14.134 0.6467 -1.0207 -2.1991 5960TIP3 OH288778 5.824 5.017 3.477 -0.5077 0.9705 -0.2152 5960TIP3 H188779 5.816 5.032 3.572 -1.8664 -0.0316 -0.1334 5960TIP3 H288780 5.840 5.104 3.440 0.1846 1.3577 0.9421 5961TIP3 OH288781 3.057 8.542 4.420 -0.0274 0.0309 -0.1762 5961TIP3 H188782 3.116 8.515 4.350 0.8187 -1.1402 0.9645 5961TIP3 H288783 3.012 8.462 4.447 1.5304 -0.0976 2.3318 5962TIP3 OH288784 2.512 10.174 5.856 0.4686 0.4947 -0.2671 5962TIP3 H188785 2.578 10.108 5.875 0.7555 0.7678 -0.3173 5962TIP3 H288786 2.432 10.139 5.896 0.8016 0.5119 0.4353 5963TIP3 OH288787 7.834 9.296 4.031 0.2191 -0.4529 -0.0973 5963TIP3 H188788 7.811 9.361 4.097 -0.5470 -1.6322 0.8423 5963TIP3 H288789 7.874 9.346 3.960 3.8864 0.6435 2.4492 5964TIP3 OH288790 11.768 5.882 11.821 -0.3863 -0.7689 0.5217 5964TIP3 H188791 11.718 5.811 11.780 -0.1646 -0.9023 0.4823 5964TIP3 H288792 11.708 5.956 11.821 0.1940 -0.1937 -1.7729 5965TIP3 OH288793 0.815 5.248 14.066 0.4895 0.1224 -0.0029 5965TIP3 H188794 0.880 5.263 14.135 0.9360 -0.5211 -0.2680 5965TIP3 H288795 0.865 5.207 13.995 -0.3457 -1.1081 0.0912 5966TIP3 OH288796 3.106 6.686 14.694 0.2132 -0.0980 0.5828 5966TIP3 H188797 3.039 6.715 14.633 0.1023 -1.0679 0.2272 5966TIP3 H288798 3.111 6.756 14.759 1.1255 1.5090 -1.1091 5967TIP3 OH288799 0.707 5.035 5.677 -0.3033 -0.3987 -0.4524 5967TIP3 H188800 0.692 5.120 5.719 1.8152 -1.1212 2.0347 5967TIP3 H288801 0.688 5.050 5.585 -0.5319 2.6348 -0.0116 5968TIP3 OH288802 3.442 1.645 0.662 0.6058 -0.1600 -0.4719 5968TIP3 H188803 3.477 1.699 0.733 -2.2992 1.5950 -0.2201 5968TIP3 H288804 3.385 1.581 0.706 -0.0066 -0.0527 -1.0912 5969TIP3 OH288805 11.977 2.488 0.365 0.2453 -0.3892 -0.6496 5969TIP3 H188806 12.000 2.424 0.297 -0.7553 -0.8530 -0.5564 5969TIP3 H288807 11.971 2.571 0.318 0.8417 -0.4741 -0.8926 5970TIP3 OH288808 9.414 0.351 0.290 -0.0695 0.7094 0.1696 5970TIP3 H188809 9.478 0.323 0.356 -0.9058 -0.2701 0.5984 5970TIP3 H288810 9.400 0.444 0.308 2.1283 1.2947 -0.7268 5971TIP3 OH288811 6.419 3.154 14.326 0.2463 0.2359 -0.1731 5971TIP3 H188812 6.483 3.133 14.258 -1.8579 2.3729 -3.0006 5971TIP3 H288813 6.345 3.096 14.308 -0.3588 0.8484 0.2966 5972TIP3 OH288814 0.275 3.404 2.303 -0.2052 -0.3722 -0.1855 5972TIP3 H188815 0.240 3.411 2.214 -0.2748 -0.4262 -0.1624 5972TIP3 H288816 0.370 3.399 2.291 -0.2004 -0.1537 -0.2444 5973TIP3 OH288817 1.969 1.867 10.525 -0.1544 -0.1874 0.5862 5973TIP3 H188818 1.956 1.779 10.560 -0.0950 -0.0885 0.8543 5973TIP3 H288819 2.020 1.913 10.591 -1.8807 0.6701 1.3985 5974TIP3 OH288820 5.972 1.707 5.861 0.3517 0.3387 0.0954 5974TIP3 H188821 5.898 1.766 5.848 -1.1841 -1.4101 0.4277 5974TIP3 H288822 5.935 1.619 5.845 1.8317 -0.7556 2.2262 5975TIP3 OH288823 9.316 0.788 4.058 0.3707 -0.0243 -0.0470 5975TIP3 H188824 9.343 0.878 4.041 -2.7732 1.2978 1.2006 5975TIP3 H288825 9.295 0.752 3.972 1.1737 0.5744 -0.5013 5976TIP3 OH288826 6.961 5.069 15.402 -0.8473 0.1055 0.1604 5976TIP3 H188827 6.935 5.056 15.310 -2.0005 1.7544 0.2046 5976TIP3 H288828 6.912 5.147 15.429 1.8525 1.5375 1.2250 5977TIP3 OH288829 1.297 5.197 5.095 0.0035 -0.4002 -0.1713 5977TIP3 H188830 1.360 5.244 5.150 -0.3896 1.1281 -0.9581 5977TIP3 H288831 1.332 5.205 5.007 -1.2723 0.5382 -0.6344 5978TIP3 OH288832 1.563 9.284 5.026 -0.4852 -0.2802 0.2916 5978TIP3 H188833 1.658 9.285 5.017 -0.5208 -0.2295 -0.1058 5978TIP3 H288834 1.536 9.199 4.991 -0.8596 0.9418 -2.7481 5979TIP3 OH288835 11.118 5.989 1.538 -0.9812 -0.3948 -0.1774 5979TIP3 H188836 11.034 5.945 1.528 -0.9447 -0.4904 -0.0694 5979TIP3 H288837 11.183 5.921 1.524 -0.9110 -0.2041 -0.8049 5980TIP3 OH288838 9.616 3.249 13.267 0.8851 -0.4708 -0.0874 5980TIP3 H188839 9.695 3.251 13.321 1.0922 -1.2550 -0.3445 5980TIP3 H288840 9.604 3.156 13.246 0.0954 -0.3153 -0.3475 5981TIP3 OH288841 10.075 7.118 6.157 0.1718 0.3865 0.2965 5981TIP3 H188842 10.025 7.070 6.223 0.5944 0.4319 0.6543 5981TIP3 H288843 10.048 7.080 6.074 -0.1250 0.1100 0.5156 5982TIP3 OH288844 7.317 2.442 2.765 0.2732 -0.1426 -0.2402 5982TIP3 H188845 7.373 2.497 2.821 0.9299 -2.2700 1.3345 5982TIP3 H288846 7.336 2.471 2.676 3.2031 -0.0701 0.3024 5983TIP3 OH288847 8.063 1.632 10.615 -0.3904 0.0367 0.5307 5983TIP3 H188848 7.980 1.646 10.662 -0.6859 0.2682 -0.0431 5983TIP3 H288849 8.058 1.541 10.586 -1.0350 0.4056 -0.5961 5984TIP3 OH288850 10.422 9.030 6.383 -0.7698 0.0583 -0.0042 5984TIP3 H188851 10.404 9.004 6.473 -2.2563 -1.5792 -0.7005 5984TIP3 H288852 10.374 8.966 6.330 1.4745 -0.0993 -2.0013 5985TIP3 OH288853 6.479 2.001 9.934 -0.1296 -0.2490 0.4204 5985TIP3 H188854 6.447 1.911 9.926 1.4571 -0.9439 1.2445 5985TIP3 H288855 6.528 2.016 9.853 1.7118 -1.1014 1.2996 5986TIP3 OH288856 2.563 1.757 3.118 -0.3628 0.3885 0.4554 5986TIP3 H188857 2.568 1.688 3.185 2.7681 2.1744 2.2683 5986TIP3 H288858 2.619 1.725 3.048 -0.2224 0.3758 0.5720 5987TIP3 OH288859 10.119 11.232 14.121 -0.1625 0.6950 -0.1063 5987TIP3 H188860 10.210 11.219 14.149 -1.4636 -1.8640 3.5788 5987TIP3 H288861 10.082 11.292 14.186 -1.5854 0.1100 -0.3399 5988TIP3 OH288862 9.542 2.580 1.603 0.3019 -0.0524 0.3069 5988TIP3 H188863 9.579 2.667 1.623 0.3432 0.4202 -1.6351 5988TIP3 H288864 9.591 2.550 1.527 -0.9643 -0.9713 -0.1796 5989TIP3 OH288865 3.075 2.274 4.627 0.4045 0.6291 0.6568 5989TIP3 H188866 3.092 2.358 4.584 -0.8818 0.5638 -0.0501 5989TIP3 H288867 3.061 2.297 4.719 0.8433 1.0872 0.6142 5990TIP3 OH288868 6.962 4.435 4.247 -0.7150 0.6961 -0.1762 5990TIP3 H188869 7.054 4.430 4.222 -0.5202 -0.6624 0.7206 5990TIP3 H288870 6.953 4.521 4.289 -0.0653 1.1856 -1.0142 5991TIP3 OH288871 3.305 7.682 12.272 0.0056 -0.2397 -0.0191 5991TIP3 H188872 3.328 7.743 12.341 0.6753 -0.2829 -0.1936 5991TIP3 H288873 3.383 7.628 12.261 1.0950 1.7281 -2.9137 5992TIP3 OH288874 7.000 1.539 13.220 -0.0714 0.4476 -0.2145 5992TIP3 H188875 7.052 1.615 13.197 -0.1445 0.1271 -1.4802 5992TIP3 H288876 7.043 1.465 13.176 -0.5996 -0.0821 0.1325 5993TIP3 OH288877 2.040 5.328 12.586 -0.1158 -0.2309 -0.0124 5993TIP3 H188878 2.004 5.387 12.653 1.0891 -1.2566 1.6225 5993TIP3 H288879 1.999 5.357 12.504 0.8261 3.2519 0.5731 5994TIP3 OH288880 6.604 7.024 0.822 -0.0713 -0.2103 0.1739 5994TIP3 H188881 6.559 6.977 0.751 0.6196 1.1505 -1.2228 5994TIP3 H288882 6.572 7.114 0.815 1.1305 0.2662 0.6488 5995TIP3 OH288883 10.973 4.349 12.723 -0.1726 -0.4134 -0.6755 5995TIP3 H188884 10.958 4.273 12.780 1.8920 0.3919 1.0847 5995TIP3 H288885 11.015 4.313 12.645 0.5092 -1.1472 0.0108 5996TIP3 OH288886 5.584 5.792 3.305 0.5508 0.0543 -0.4675 5996TIP3 H188887 5.659 5.846 3.280 1.5246 -1.9051 -2.1133 5996TIP3 H288888 5.508 5.841 3.274 1.1120 2.0116 1.1109 5997TIP3 OH288889 4.762 0.737 1.106 -0.0098 -0.1295 0.0276 5997TIP3 H188890 4.720 0.678 1.169 2.5770 -1.6421 0.5112 5997TIP3 H288891 4.702 0.741 1.032 -1.6871 -0.8515 1.2911 5998TIP3 OH288892 5.695 1.249 12.947 -0.9073 0.4221 0.2786 5998TIP3 H188893 5.653 1.278 13.027 -1.5463 -0.9079 0.4702 5998TIP3 H288894 5.621 1.231 12.887 -0.4895 0.4406 -0.2494 5999TIP3 OH288895 2.104 3.916 10.677 0.0618 -0.1279 -0.2354 5999TIP3 H188896 2.191 3.931 10.715 -0.7158 -0.3306 1.7248 5999TIP3 H288897 2.102 3.974 10.600 1.5776 0.5927 0.2134 6000TIP3 OH288898 11.305 0.832 13.756 -0.4227 0.5729 0.1686 6000TIP3 H188899 11.356 0.780 13.818 2.3422 2.7702 -0.0198 6000TIP3 H288900 11.370 0.889 13.714 -2.6035 1.2233 -2.6546 6001TIP3 OH288901 8.308 3.184 15.426 0.6493 0.2361 -0.0321 6001TIP3 H188902 8.231 3.158 15.375 -0.5870 -0.9488 2.2737 6001TIP3 H288903 8.275 3.249 0.027 1.3723 -0.5237 1.2009 6002TIP3 OH288904 5.300 11.794 9.904 0.3644 -0.1524 -0.0843 6002TIP3 H188905 5.320 11.780 9.997 1.5970 -1.4279 -0.5072 6002TIP3 H288906 5.371 11.750 9.858 0.8823 2.2132 -1.6468 6003TIP3 OH288907 6.595 11.678 14.455 0.2121 0.2911 -0.0479 6003TIP3 H188908 6.659 11.608 14.464 0.0833 0.1186 -0.4746 6003TIP3 H288909 6.524 11.640 14.404 -0.5677 0.2471 1.0167 6004TIP3 OH288910 8.498 2.338 15.091 -0.0448 0.6292 -0.3854 6004TIP3 H188911 8.543 2.325 15.175 1.4373 2.7634 -0.7507 6004TIP3 H288912 8.415 2.293 15.101 0.9794 -1.0031 1.4329 6005TIP3 OH288913 1.548 0.870 12.623 -0.3926 -0.1762 -0.4066 6005TIP3 H188914 1.501 0.881 12.541 -2.6257 2.2289 1.0485 6005TIP3 H288915 1.483 0.837 12.684 0.8480 -0.5901 0.7378 6006TIP3 OH288916 9.789 2.670 2.880 0.5058 -0.5462 0.0579 6006TIP3 H188917 9.819 2.584 2.908 0.1727 0.0580 2.5729 6006TIP3 H288918 9.717 2.690 2.940 1.0170 1.7545 -0.0148 6007TIP3 OH288919 3.602 8.162 11.349 -0.3843 -0.1024 0.2478 6007TIP3 H188920 3.542 8.236 11.344 0.3134 0.4222 -0.5804 6007TIP3 H288921 3.568 8.099 11.286 -1.0220 -0.5397 1.0079 6008TIP3 OH288922 6.300 11.104 3.911 0.2762 0.4265 0.0481 6008TIP3 H188923 6.262 11.146 3.988 1.4524 1.3961 0.1365 6008TIP3 H288924 6.319 11.177 3.852 0.5629 -0.1828 -0.6217 6009TIP3 OH288925 10.172 6.342 12.031 -0.1189 0.4144 0.0619 6009TIP3 H188926 10.135 6.362 11.944 -0.4265 -1.1647 -0.2076 6009TIP3 H288927 10.210 6.255 12.020 1.2057 0.8429 1.1187 6010TIP3 OH288928 6.958 3.140 10.127 0.4159 -0.7133 0.0928 6010TIP3 H188929 6.957 3.063 10.070 0.0982 -0.5221 -0.1658 6010TIP3 H288930 6.883 3.129 10.185 -0.1789 -0.1568 -0.5539 6011TIP3 OH288931 2.877 11.461 2.375 0.2719 0.7004 -0.1223 6011TIP3 H188932 2.931 11.536 2.350 0.7748 0.0793 -0.9274 6011TIP3 H288933 2.898 11.447 2.467 0.5849 1.2084 -0.1109 6012TIP3 OH288934 6.697 0.230 5.003 -0.0719 -0.0825 -0.6800 6012TIP3 H188935 6.704 0.314 4.957 0.6542 -0.4670 -1.2864 6012TIP3 H288936 6.723 0.250 5.093 0.0947 0.3391 -0.8191 6013TIP3 OH288937 7.490 0.791 2.123 -0.5781 0.3158 -1.0902 6013TIP3 H188938 7.541 0.715 2.150 2.0300 2.7217 1.5222 6013TIP3 H288939 7.530 0.818 2.040 -1.0195 -0.6927 -1.6419 6014TIP3 OH288940 7.985 2.825 5.436 -0.2502 -0.0484 -0.1190 6014TIP3 H188941 8.033 2.755 5.481 -0.0614 0.0190 -0.2159 6014TIP3 H288942 7.967 2.789 5.349 -0.6096 -0.1757 0.0081 6015TIP3 OH288943 1.029 1.895 0.207 0.6450 -0.2113 -0.1592 6015TIP3 H188944 1.085 1.896 0.285 -0.1083 -0.1758 0.4004 6015TIP3 H288945 0.942 1.919 0.240 0.1848 -0.7886 -0.9103 6016TIP3 OH288946 9.978 2.897 2.068 0.2452 0.5805 -0.4394 6016TIP3 H188947 10.057 2.928 2.023 0.0152 -0.7762 -1.8367 6016TIP3 H288948 10.009 2.873 2.156 1.9999 -2.3316 -1.7190 6017TIP3 OH288949 7.702 11.976 1.017 -0.2438 0.8567 -0.2549 6017TIP3 H188950 7.616 11.948 0.985 0.0077 0.2707 -0.4248 6017TIP3 H288951 7.713 11.930 1.100 0.8109 -0.7580 -1.2488 6018TIP3 OH288952 0.010 6.769 14.718 -0.2088 0.3064 0.5858 6018TIP3 H188953 0.073 6.726 14.660 0.5287 2.3771 -0.2392 6018TIP3 H288954 12.074 6.815 14.660 0.4769 2.3393 1.3817 6019TIP3 OH288955 0.292 1.656 2.161 0.2793 0.0848 0.6740 6019TIP3 H188956 0.300 1.665 2.256 -0.4488 -0.7939 0.8328 6019TIP3 H288957 0.329 1.737 2.126 -1.4887 1.4584 1.7948 6020TIP3 OH288958 4.731 3.405 4.645 0.4060 0.0727 0.0307 6020TIP3 H188959 4.727 3.340 4.714 -0.4787 0.0026 -0.0725 6020TIP3 H288960 4.694 3.484 4.684 -0.6117 -0.1176 -0.5086 6021TIP3 OH288961 0.055 7.753 4.435 0.4184 -0.3683 0.1730 6021TIP3 H188962 0.056 7.716 4.523 0.6921 -0.7625 0.0060 6021TIP3 H288963 12.100 7.807 4.433 0.1603 -0.7253 0.5071 6022TIP3 OH288964 4.130 7.687 14.403 -0.2874 0.1494 -0.4214 6022TIP3 H188965 4.151 7.738 14.481 0.9247 0.7076 -1.0906 6022TIP3 H288966 4.182 7.607 14.411 -2.4340 -1.2403 0.7916 6023TIP3 OH288967 2.035 6.959 11.713 0.2204 -0.0875 0.1235 6023TIP3 H188968 1.940 6.968 11.721 0.2264 -0.5343 0.7755 6023TIP3 H288969 2.054 6.874 11.753 1.0333 0.5121 1.0411 6024TIP3 OH288970 2.293 2.837 13.592 0.6906 -0.0645 -0.0696 6024TIP3 H188971 2.325 2.755 13.628 -1.4949 -1.8309 -1.8664 6024TIP3 H288972 2.373 2.886 13.570 2.0475 -1.2604 1.8637 6025TIP3 OH288973 8.875 1.330 3.461 -0.2073 -0.2006 0.1331 6025TIP3 H188974 8.808 1.365 3.402 -1.1117 -1.6432 0.2532 6025TIP3 H288975 8.878 1.237 3.441 1.1374 -0.3181 0.7716 6026TIP3 OH288976 6.058 6.786 10.863 0.2203 -0.1623 0.3487 6026TIP3 H188977 6.124 6.716 10.863 -2.3000 -2.7636 -0.7692 6026TIP3 H288978 6.070 6.829 10.778 0.7501 -0.3101 0.3411 6027TIP3 OH288979 8.380 4.109 10.262 -0.3128 -0.1366 0.1185 6027TIP3 H188980 8.450 4.063 10.307 -0.4988 -1.9303 -1.3157 6027TIP3 H288981 8.329 4.151 10.332 1.6353 0.4648 1.2319 6028TIP3 OH288982 0.395 8.773 3.019 -0.0640 0.2353 0.3428 6028TIP3 H188983 0.442 8.706 2.970 -1.4141 0.6393 -1.6029 6028TIP3 H288984 0.404 8.852 2.967 -0.7991 0.9109 1.2088 6029TIP3 OH288985 6.534 11.260 12.530 -0.1525 0.2134 0.3457 6029TIP3 H188986 6.543 11.191 12.465 0.0759 2.0008 -1.6409 6029TIP3 H288987 6.610 11.251 12.587 -0.5919 -1.6637 0.7158 6030TIP3 OH288988 0.011 10.507 11.022 -0.1391 0.3194 -0.7004 6030TIP3 H188989 12.096 10.447 11.086 -0.6492 1.3113 -0.0452 6030TIP3 H288990 0.090 10.541 11.066 -1.2918 2.1520 0.0764 6031TIP3 OH288991 2.981 6.340 0.200 -0.2861 0.0914 -0.9561 6031TIP3 H188992 3.021 6.422 0.229 1.6325 -1.1104 -0.0765 6031TIP3 H288993 3.048 6.299 0.146 -0.4835 -1.7515 0.1347 6032TIP3 OH288994 11.317 9.558 11.428 0.0515 -0.2865 -0.3796 6032TIP3 H188995 11.291 9.511 11.349 -1.1663 1.5644 -1.1276 6032TIP3 H288996 11.400 9.600 11.405 0.8453 -1.5304 0.1011 6033TIP3 OH288997 4.900 10.918 3.569 0.0004 -0.2861 -0.1590 6033TIP3 H188998 4.974 10.953 3.618 0.5841 -1.9859 0.2533 6033TIP3 H288999 4.921 10.826 3.555 -2.4140 -1.0760 0.7515 6034TIP3 OH289000 5.893 5.447 15.401 0.1910 0.4707 0.4047 6034TIP3 H189001 5.843 5.523 15.370 -2.3818 -0.4930 1.8677 6034TIP3 H289002 5.969 5.485 15.445 0.2403 2.0734 -0.9554 6035TIP3 OH289003 8.526 10.190 4.430 -0.1926 -0.1389 0.1857 6035TIP3 H189004 8.595 10.212 4.493 -0.8953 -1.2593 1.3809 6035TIP3 H289005 8.567 10.127 4.371 -0.2161 -0.9011 0.9694 6036TIP3 OH289006 11.211 9.555 1.540 0.0060 -0.0239 0.6243 6036TIP3 H189007 11.132 9.601 1.569 -0.8187 -0.8124 -0.2933 6036TIP3 H289008 11.213 9.475 1.592 1.1217 0.7365 1.8035 6037TIP3 OH289009 6.949 2.625 5.328 -0.0713 -0.3289 0.3845 6037TIP3 H189010 6.982 2.615 5.417 -1.7358 -0.9140 0.9943 6037TIP3 H289011 6.892 2.549 5.315 -0.0449 -0.1370 -1.1087 6038TIP3 OH289012 4.471 3.404 14.339 0.7743 0.1446 -0.1620 6038TIP3 H189013 4.487 3.334 14.402 -0.2429 1.5403 1.7670 6038TIP3 H289014 4.378 3.394 14.315 0.4288 1.1753 0.6510 6039TIP3 OH289015 11.463 2.642 14.687 0.5542 0.2862 -0.2305 6039TIP3 H189016 11.541 2.614 14.640 1.2623 3.0412 -0.8811 6039TIP3 H289017 11.394 2.641 14.621 0.8580 1.2060 -0.5748 6040TIP3 OH289018 11.799 12.049 2.307 0.1956 -0.3738 0.2886 6040TIP3 H189019 11.749 11.968 2.313 -1.8004 0.7530 -0.0567 6040TIP3 H289020 11.849 12.041 2.226 -0.8676 -0.8244 -0.3418 6041TIP3 OH289021 12.098 2.647 13.530 -0.0360 0.4123 0.0495 6041TIP3 H189022 0.041 2.677 13.468 -1.4477 0.3959 -1.5424 6041TIP3 H289023 0.025 2.613 13.604 1.8570 -2.3350 -2.2899 6042TIP3 OH289024 4.146 4.552 12.262 0.3736 0.4102 0.3293 6042TIP3 H189025 4.171 4.518 12.176 1.3478 -0.6281 0.9844 6042TIP3 H289026 4.223 4.602 12.290 1.6436 -2.2637 2.0844 6043TIP3 OH289027 8.550 2.685 2.164 0.3837 -0.0302 -0.1624 6043TIP3 H189028 8.537 2.592 2.182 -0.1880 0.3188 1.3521 6043TIP3 H289029 8.463 2.720 2.151 0.4682 0.5376 0.6742 6044TIP3 OH289030 7.295 10.999 15.134 -0.1760 0.2115 0.1149 6044TIP3 H189031 7.351 11.076 15.119 -1.2193 1.4279 2.0503 6044TIP3 H289032 7.229 11.030 15.196 -0.6529 -2.2793 0.9351 6045TIP3 OH289033 11.593 9.804 0.201 -0.2430 -0.1242 -0.4255 6045TIP3 H189034 11.590 9.898 0.222 -0.8915 -0.3882 0.7131 6045TIP3 H289035 11.687 9.785 0.192 -0.1473 0.9021 -2.0504 6046TIP3 OH289036 10.203 11.855 0.294 0.4708 -0.1623 -0.2020 6046TIP3 H189037 10.257 11.934 0.297 1.7817 -0.9755 -1.0079 6046TIP3 H289038 10.259 11.787 0.331 0.5755 -1.3119 -2.3232 6047TIP3 OH289039 0.709 1.351 10.017 0.1295 -0.1800 -0.2266 6047TIP3 H189040 0.734 1.415 9.950 0.7740 -0.6781 -0.4675 6047TIP3 H289041 0.634 1.305 9.978 0.4291 -0.3900 -0.5680 6048TIP3 OH289042 9.539 1.555 14.157 -0.2246 -0.6112 -0.4002 6048TIP3 H189043 9.479 1.513 14.095 -0.6677 0.8269 -0.9904 6048TIP3 H289044 9.484 1.580 14.231 0.1264 -1.4531 0.1648 6049TIP3 OH289045 1.338 10.856 11.982 0.5814 0.1023 0.8507 6049TIP3 H189046 1.287 10.901 11.915 1.3575 -2.1971 -1.4607 6049TIP3 H289047 1.276 10.843 12.054 -0.9423 0.8389 -0.2553 6050TIP3 OH289048 2.906 0.506 3.532 -1.0068 0.3755 -0.0875 6050TIP3 H189049 2.935 0.457 3.608 -1.9232 -1.0179 -0.6011 6050TIP3 H289050 2.861 0.582 3.568 -1.5422 -0.3332 0.7703 6051TIP3 OH289051 9.280 7.203 10.428 -0.0453 0.3011 -1.2742 6051TIP3 H189052 9.187 7.225 10.422 -0.3938 0.0941 1.7731 6051TIP3 H289053 9.324 7.288 10.429 -0.2458 0.4195 -2.1498 6052TIP3 OH289054 10.035 1.184 0.483 0.4690 0.3567 0.1432 6052TIP3 H189055 9.998 1.119 0.423 1.1051 0.2365 -0.1202 6052TIP3 H289056 10.056 1.259 0.427 3.3343 -0.6322 -0.2665 6053TIP3 OH289057 7.163 12.087 11.483 -0.5636 -0.1209 0.2725 6053TIP3 H189058 7.216 0.042 11.465 0.4181 -0.8316 -0.0367 6053TIP3 H289059 7.177 12.069 11.576 -0.1900 -0.3513 0.1737 6054TIP3 OH289060 7.291 4.758 3.061 0.1864 0.1387 -0.4759 6054TIP3 H189061 7.283 4.736 2.968 0.0425 -1.3667 -0.1208 6054TIP3 H289062 7.231 4.698 3.105 2.0705 -0.8553 0.8310 6055TIP3 OH289063 0.767 3.573 12.692 0.1475 -0.1185 0.1572 6055TIP3 H189064 0.857 3.568 12.660 0.4161 -0.8425 0.9986 6055TIP3 H289065 0.741 3.664 12.677 0.7792 -0.0763 -0.7119 6056TIP3 OH289066 11.542 7.515 5.981 -0.1800 0.1967 -0.4292 6056TIP3 H189067 11.448 7.531 5.982 -0.2632 -0.2872 -0.0698 6056TIP3 H289068 11.555 7.454 5.908 -0.0428 0.8441 -0.9506 6057TIP3 OH289069 6.479 11.730 11.887 -0.0964 -0.1327 0.4329 6057TIP3 H189070 6.557 11.675 11.883 0.0777 0.1615 -0.4890 6057TIP3 H289071 6.498 11.803 11.827 -0.9247 0.1323 0.4797 6058TIP3 OH289072 6.304 8.332 10.675 -0.1253 -0.4777 -0.2459 6058TIP3 H189073 6.304 8.244 10.639 -1.3817 -0.6059 0.0217 6058TIP3 H289074 6.329 8.321 10.767 -0.0555 -0.5285 -0.2708 6059TIP3 OH289075 1.807 0.713 12.094 -0.1010 -0.0519 -0.2121 6059TIP3 H189076 1.864 0.640 12.117 -1.1299 -0.6509 0.5185 6059TIP3 H289077 1.763 0.737 12.175 -0.2129 1.0144 -0.5594 6060TIP3 OH289078 5.871 2.452 5.273 -0.2769 0.0689 -0.6474 6060TIP3 H189079 5.776 2.463 5.266 -0.2538 0.2801 -0.6218 6060TIP3 H289080 5.884 2.404 5.355 -0.6274 -3.3306 -2.3959 6061TIP3 OH289081 3.006 11.283 0.877 -0.1285 0.3432 -0.6444 6061TIP3 H189082 3.077 11.323 0.927 -0.8149 1.7785 -0.7591 6061TIP3 H289083 2.981 11.350 0.812 -2.3371 0.3814 0.1404 6062TIP3 OH289084 4.490 0.176 13.703 0.1230 -0.6317 -0.4959 6062TIP3 H189085 4.557 0.108 13.696 -0.0756 -0.8210 -0.5650 6062TIP3 H289086 4.527 0.252 13.657 1.9794 0.6001 2.6979 6063TIP3 OH289087 8.859 8.601 0.488 -0.1454 0.2151 0.4954 6063TIP3 H189088 8.865 8.595 0.393 0.6568 -0.5162 0.5852 6063TIP3 H289089 8.899 8.521 0.520 -0.0522 0.6373 1.4662 6064TIP3 OH289090 0.499 5.045 15.234 -0.5104 -0.7700 0.0742 6064TIP3 H189091 0.537 5.123 15.193 0.9436 -0.8955 1.0879 6064TIP3 H289092 0.481 5.072 15.324 -0.0484 -1.5840 0.4171 6065TIP3 OH289093 11.978 9.066 4.727 0.4570 0.4681 -0.3540 6065TIP3 H189094 11.887 9.036 4.722 -0.2439 2.4099 -0.5128 6065TIP3 H289095 12.028 9.000 4.680 -0.6541 -1.3578 0.8821 6066TIP3 OH289096 3.442 5.969 15.345 0.2666 -0.1811 0.0994 6066TIP3 H189097 3.358 6.009 15.322 -0.4582 -1.9931 -0.5600 6066TIP3 H289098 3.454 5.899 15.281 0.6219 -2.1579 2.1956 6067TIP3 OH289099 11.098 0.116 11.748 -0.2831 -0.2772 -0.8005 6067TIP3 H189100 11.088 0.021 11.755 -1.5802 -0.1002 0.0983 6067TIP3 H289101 11.057 0.138 11.664 -1.1322 -0.3760 -0.4173 6068TIP3 OH289102 10.355 6.973 0.265 0.4030 0.1716 -0.1864 6068TIP3 H189103 10.435 6.994 0.216 -0.0892 -0.1593 -1.1755 6068TIP3 H289104 10.345 6.878 0.255 -0.7497 0.3709 -1.1191 6069TIP3 OH289105 1.234 1.790 11.807 0.5463 0.1045 -0.2311 6069TIP3 H189106 1.251 1.883 11.823 0.3595 0.3175 -1.2277 6069TIP3 H289107 1.307 1.761 11.753 1.8665 -0.9268 1.9669 6070TIP3 OH289108 9.605 5.852 3.413 -0.2521 -0.2180 0.8813 6070TIP3 H189109 9.543 5.811 3.473 -1.1395 1.8693 1.4506 6070TIP3 H289110 9.632 5.933 3.456 1.5937 -0.2405 -0.1210 6071TIP3 OH289111 5.732 11.570 3.373 0.0735 -0.5310 0.3778 6071TIP3 H189112 5.698 11.548 3.460 -0.8234 0.8442 0.4081 6071TIP3 H289113 5.660 11.618 3.331 1.1161 0.3423 -0.4640 6072TIP3 OH289114 9.012 7.583 13.338 0.1762 -0.2745 -0.6349 6072TIP3 H189115 8.993 7.500 13.380 0.3365 -0.1246 -0.2602 6072TIP3 H289116 9.101 7.574 13.303 0.9869 0.3976 1.1174 6073TIP3 OH289117 9.524 5.773 1.182 0.2155 -0.1959 -0.0101 6073TIP3 H189118 9.597 5.810 1.133 -0.0394 0.3917 0.0492 6073TIP3 H289119 9.472 5.727 1.117 0.8251 -0.9304 0.0040 6074TIP3 OH289120 10.237 11.770 3.795 0.4887 -0.1062 0.6135 6074TIP3 H189121 10.174 11.794 3.727 0.4121 2.4655 1.5085 6074TIP3 H289122 10.322 11.781 3.753 0.4953 -3.0572 -0.4223 6075TIP3 OH289123 1.261 1.682 3.882 -0.6266 -0.0724 0.3836 6075TIP3 H189124 1.242 1.611 3.943 -0.5225 -0.5817 -0.1660 6075TIP3 H289125 1.304 1.639 3.808 -1.0734 0.4754 -0.2073 6076TIP3 OH289126 0.094 3.025 9.685 -0.3171 0.6715 -0.4406 6076TIP3 H189127 0.083 3.067 9.600 -1.5090 -2.5939 -2.0527 6076TIP3 H289128 0.155 2.953 9.668 -1.6224 -0.8735 1.1144 6077TIP3 OH289129 8.985 6.191 13.350 0.0792 -0.0088 0.2323 6077TIP3 H189130 8.913 6.249 13.323 -1.0014 -1.5052 -0.2016 6077TIP3 H289131 9.064 6.236 13.320 -0.5286 2.2452 1.7051 6078TIP3 OH289132 9.335 0.325 5.743 0.5347 -0.3328 -0.1647 6078TIP3 H189133 9.281 0.403 5.732 -0.9636 -1.6145 -2.9471 6078TIP3 H289134 9.425 0.357 5.743 -0.0697 1.4454 -0.4615 6079TIP3 OH289135 11.964 0.849 3.016 -0.0059 -0.7869 0.2810 6079TIP3 H189136 11.977 0.759 3.047 -0.8734 -0.2917 2.1974 6079TIP3 H289137 11.910 0.890 3.083 -1.2696 0.6389 -1.5132 6080TIP3 OH289138 5.504 11.815 1.534 0.2803 -0.1278 -0.2945 6080TIP3 H189139 5.497 11.881 1.466 -0.7644 -0.2822 -0.3469 6080TIP3 H289140 5.560 11.747 1.497 1.2524 0.6501 -0.2880 6081TIP3 OH289141 6.295 4.173 14.651 0.4682 0.1391 -0.2982 6081TIP3 H189142 6.341 4.186 14.568 -0.7533 -1.8530 -1.3573 6081TIP3 H289143 6.203 4.188 14.630 0.1758 -0.0253 0.8033 6082TIP3 OH289144 9.868 4.466 4.101 0.1061 0.0112 0.1922 6082TIP3 H189145 9.877 4.520 4.179 2.5350 1.3150 -0.8834 6082TIP3 H289146 9.855 4.377 4.134 -1.6646 0.8640 2.0039 6083TIP3 OH289147 8.847 7.348 14.947 0.2531 -0.2591 0.4400 6083TIP3 H189148 8.901 7.390 14.880 -0.7791 0.1054 -0.1878 6083TIP3 H289149 8.796 7.419 14.986 -0.4649 -0.7127 0.3596 6084TIP3 OH289150 7.372 2.915 3.384 0.5904 -0.3111 0.1303 6084TIP3 H189151 7.408 2.995 3.345 2.9071 -1.2451 0.1802 6084TIP3 H289152 7.449 2.861 3.403 -0.8993 -2.5858 0.0600 6085TIP3 OH289153 2.929 2.007 14.064 0.1243 -0.7767 0.2982 6085TIP3 H189154 2.955 2.027 13.974 0.6562 -3.1896 -0.1500 6085TIP3 H289155 2.841 1.969 14.055 -0.7680 0.9878 1.0807 6086TIP3 OH289156 4.799 5.413 14.211 0.7471 -0.3780 0.0934 6086TIP3 H189157 4.733 5.344 14.218 0.6313 -0.0699 2.7339 6086TIP3 H289158 4.751 5.489 14.178 0.1039 -0.5825 0.5448 6087TIP3 OH289159 8.532 4.843 3.002 0.0023 -0.5429 0.3153 6087TIP3 H189160 8.572 4.796 3.075 0.2234 -0.6490 0.1305 6087TIP3 H289161 8.502 4.926 3.039 3.0728 0.8825 -0.1239 6088TIP3 OH289162 7.250 1.540 11.308 0.1958 -0.0569 -0.1535 6088TIP3 H189163 7.165 1.556 11.267 0.0259 -0.7071 -0.0646 6088TIP3 H289164 7.264 1.446 11.300 0.3613 -0.1360 0.8820 6089TIP3 OH289165 3.622 3.877 14.105 1.1358 -0.6653 0.0485 6089TIP3 H189166 3.558 3.846 14.170 1.6083 -1.7269 0.0244 6089TIP3 H289167 3.706 3.872 14.150 1.3346 -0.3406 -0.2861 6090TIP3 OH289168 9.747 7.977 10.602 -0.5424 0.7011 0.1728 6090TIP3 H189169 9.710 8.032 10.671 0.1615 0.9857 0.3313 6090TIP3 H289170 9.812 7.923 10.648 -1.7117 -0.7879 0.1598 6091TIP3 OH289171 10.407 8.823 1.947 -0.0378 0.2811 -0.4922 6091TIP3 H189172 10.337 8.776 1.903 -2.0110 1.4631 1.2285 6091TIP3 H289173 10.468 8.755 1.975 0.6095 -0.6190 -3.6739 6092TIP3 OH289174 1.620 10.471 0.061 0.3912 -0.4625 -0.0193 6092TIP3 H189175 1.579 10.401 0.112 -0.0166 -0.3885 -0.2478 6092TIP3 H289176 1.549 10.530 0.037 0.7119 -0.0388 0.0523 6093TIP3 OH289177 8.305 10.486 1.450 0.4064 -0.0075 -0.3439 6093TIP3 H189178 8.300 10.572 1.407 -0.3902 0.6991 1.0721 6093TIP3 H289179 8.217 10.471 1.484 0.5397 -1.3965 -0.5416 6094TIP3 OH289180 11.660 0.260 12.249 -0.4853 0.1105 0.4820 6094TIP3 H189181 11.739 0.238 12.200 0.0998 0.7895 1.1088 6094TIP3 H289182 11.630 0.177 12.285 0.7159 0.0428 1.3811 6095TIP3 OH289183 6.389 1.772 14.420 0.5184 -0.3089 0.3553 6095TIP3 H189184 6.468 1.728 14.389 -0.4636 -0.4662 -2.1726 6095TIP3 H289185 6.343 1.706 14.472 2.1326 -0.0995 2.1759 6096TIP3 OH289186 4.784 4.591 14.332 0.4090 -0.9242 0.5111 6096TIP3 H189187 4.797 4.560 14.243 0.8475 0.5777 0.0237 6096TIP3 H289188 4.729 4.524 14.373 -1.1437 -0.8957 -1.3598 6097TIP3 OH289189 6.695 0.735 10.083 0.0612 0.2074 0.8865 6097TIP3 H189190 6.671 0.738 10.175 0.4776 0.1061 0.9981 6097TIP3 H289191 6.790 0.735 10.083 0.1852 -3.4330 0.5970 6098TIP3 OH289192 6.787 10.876 1.402 1.0309 0.2258 0.2690 6098TIP3 H189193 6.846 10.821 1.350 -0.3343 -1.6082 0.5626 6098TIP3 H289194 6.762 10.821 1.476 -1.6332 0.5946 -0.2479 6099TIP3 OH289195 5.494 6.578 15.116 -0.3251 0.3254 0.1279 6099TIP3 H189196 5.488 6.604 15.024 -0.3785 1.4584 0.4324 6099TIP3 H289197 5.411 6.534 15.135 -0.3164 0.0966 -0.3615 6100TIP3 OH289198 11.831 7.262 5.116 0.9220 0.2397 0.3327 6100TIP3 H189199 11.864 7.231 5.200 1.2441 -0.6552 -0.1076 6100TIP3 H289200 11.853 7.192 5.054 -0.1791 0.4414 -0.3180 6101TIP3 OH289201 2.749 9.163 14.630 -0.4636 0.3982 0.1870 6101TIP3 H189202 2.678 9.215 14.666 -0.3571 -0.5675 1.8581 6101TIP3 H289203 2.820 9.171 14.694 -0.1690 -1.1334 0.0950 6102TIP3 OH289204 6.424 10.962 11.091 -0.5089 -0.0839 -0.6240 6102TIP3 H189205 6.410 10.868 11.101 2.1788 -0.3459 2.3604 6102TIP3 H289206 6.487 10.969 11.018 0.6049 -0.8262 0.2275 6103TIP3 OH289207 5.898 3.207 10.994 0.1127 -0.1103 0.4975 6103TIP3 H189208 5.848 3.275 11.040 -0.2834 1.2926 -1.8027 6103TIP3 H289209 5.859 3.205 10.906 1.2975 -2.0858 -0.0399 6104TIP3 OH289210 3.214 7.982 5.347 -0.1332 0.3042 0.6190 6104TIP3 H189211 3.216 7.904 5.292 -1.6477 -0.1274 1.1154 6104TIP3 H289212 3.122 7.991 5.371 0.0156 2.2791 0.5440 6105TIP3 OH289213 10.405 9.686 9.697 0.4345 -0.0718 -0.0074 6105TIP3 H189214 10.407 9.647 9.609 -0.9654 0.6129 -0.3694 6105TIP3 H289215 10.376 9.615 9.754 0.2280 -0.2084 -0.2819 6106TIP3 OH289216 1.109 2.286 9.827 1.5476 0.3697 -0.6102 6106TIP3 H189217 1.192 2.242 9.842 0.2417 -2.2010 -0.2360 6106TIP3 H289218 1.069 2.238 9.754 -0.4748 0.0865 0.5805 6107TIP3 OH289219 7.337 8.655 2.676 0.0905 0.1658 -0.2383 6107TIP3 H189220 7.406 8.626 2.736 0.9911 1.6462 -0.5117 6107TIP3 H289221 7.382 8.709 2.611 -1.2636 0.8262 -0.6643 6108TIP3 OH289222 5.947 10.915 2.319 -0.0587 0.0578 0.3990 6108TIP3 H189223 5.913 11.004 2.308 0.6112 0.2142 -0.5251 6108TIP3 H289224 5.904 10.865 2.248 -0.5753 -0.4085 1.0261 6109TIP3 OH289225 1.866 6.445 0.509 0.1174 -0.3697 -0.5627 6109TIP3 H189226 1.860 6.523 0.564 0.8414 0.0451 -1.0532 6109TIP3 H289227 1.781 6.438 0.467 0.3890 0.8056 -1.3602 6110TIP3 OH289228 5.267 8.892 10.390 -0.0631 -0.3933 -0.5892 6110TIP3 H189229 5.329 8.819 10.386 -1.0834 -1.2440 -1.3697 6110TIP3 H289230 5.210 8.870 10.464 -0.0119 -0.0777 -0.4551 6111TIP3 OH289231 9.028 0.590 1.145 0.3624 0.0372 0.1907 6111TIP3 H189232 8.938 0.604 1.177 -0.3698 -0.3346 -1.5897 6111TIP3 H289233 9.026 0.503 1.105 0.9630 0.7740 -1.5550 6112TIP3 OH289234 3.989 8.605 1.984 0.3377 0.1297 0.2531 6112TIP3 H189235 4.000 8.594 2.078 -0.3749 1.7332 0.5529 6112TIP3 H289236 3.913 8.662 1.975 0.0180 -0.4805 -1.3225 6113TIP3 OH289237 8.360 11.898 10.879 0.9506 -0.0334 -0.3566 6113TIP3 H189238 8.381 11.944 10.798 0.4640 0.9292 0.0420 6113TIP3 H289239 8.299 11.957 10.924 0.3871 -1.0390 0.2152 6114TIP3 OH289240 4.342 9.393 13.829 -0.2242 -0.4323 0.2510 6114TIP3 H189241 4.421 9.382 13.775 1.5558 0.3344 2.5353 6114TIP3 H289242 4.344 9.485 13.855 -1.4289 -0.6228 1.0484 6115TIP3 OH289243 4.070 8.146 10.063 0.1031 -0.3566 -0.2900 6115TIP3 H189244 4.016 8.221 10.037 -0.0010 -1.0497 -2.2592 6115TIP3 H289245 4.014 8.096 10.122 -0.2039 0.5866 0.2322 6116TIP3 OH289246 2.984 4.720 0.110 -0.4954 0.6829 -0.5832 6116TIP3 H189247 2.984 4.678 0.024 1.1137 -0.3470 -0.1194 6116TIP3 H289248 3.027 4.657 0.168 -0.5433 1.8205 0.7504 6117TIP3 OH289249 4.255 7.973 13.484 -0.3243 -0.5777 -0.3291 6117TIP3 H189250 4.292 8.053 13.445 -0.0232 0.4670 1.9340 6117TIP3 H289251 4.330 7.914 13.490 -0.4907 -0.9738 -1.7692 6118TIP3 OH289252 10.020 9.745 4.492 -0.0566 0.1720 0.5754 6118TIP3 H189253 10.032 9.768 4.400 1.1207 -2.3852 -0.0160 6118TIP3 H289254 9.928 9.719 4.499 -0.5524 1.7891 0.5385 6119TIP3 OH289255 8.719 0.272 14.868 -0.2888 0.0515 0.0996 6119TIP3 H189256 8.631 0.286 14.904 -1.0797 -1.8297 -0.9382 6119TIP3 H289257 8.707 0.281 14.773 0.0093 -2.7095 -0.2873 6120TIP3 OH289258 1.107 7.201 5.120 0.0836 -0.1351 -0.2037 6120TIP3 H189259 1.186 7.147 5.126 -0.0430 -0.1527 2.4972 6120TIP3 H289260 1.036 7.144 5.151 -0.2916 1.1125 1.3216 6121TIP3 OH289261 8.931 9.507 1.940 0.0673 -0.7801 -0.3600 6121TIP3 H189262 8.895 9.441 1.999 0.2867 -1.4952 -1.0137 6121TIP3 H289263 9.022 9.516 1.968 0.2801 -1.4110 -0.8381 6122TIP3 OH289264 5.749 11.213 14.364 -0.2904 0.0995 0.1600 6122TIP3 H189265 5.690 11.275 14.406 -0.6287 -1.4169 2.0660 6122TIP3 H289266 5.714 11.127 14.385 0.1285 -0.8196 -2.4447 6123TIP3 OH289267 11.547 0.593 1.819 -0.0850 -0.3650 0.0267 6123TIP3 H189268 11.518 0.677 1.782 -0.1240 -0.2102 0.4042 6123TIP3 H289269 11.541 0.606 1.914 -0.8970 -1.0757 0.0880 6124TIP3 OH289270 2.234 4.717 14.257 0.4269 -0.5831 0.0151 6124TIP3 H189271 2.286 4.760 14.189 1.0299 -1.3418 -0.0200 6124TIP3 H289272 2.153 4.768 14.261 1.1745 0.6337 0.0804 6125TIP3 OH289273 3.871 6.098 12.313 0.3487 -0.4470 -0.6298 6125TIP3 H189274 3.829 6.130 12.393 -0.1628 0.0518 -1.0853 6125TIP3 H289275 3.932 6.030 12.343 -1.7465 -2.1874 -0.0823 6126TIP3 OH289276 3.309 1.214 10.404 -0.0517 0.5404 -0.1265 6126TIP3 H189277 3.390 1.265 10.395 -0.0776 1.1293 2.3720 6126TIP3 H289278 3.240 1.279 10.413 -0.7382 0.0295 -1.4314 6127TIP3 OH289279 6.979 1.404 3.486 0.5778 -0.4049 -0.9221 6127TIP3 H189280 7.058 1.358 3.513 -0.4809 -2.0754 -0.5166 6127TIP3 H289281 6.907 1.351 3.521 -0.7432 2.1583 0.6189 6128TIP3 OH289282 7.645 3.248 2.567 -0.3442 0.0123 0.4655 6128TIP3 H189283 7.553 3.275 2.574 -1.0264 -1.9375 -0.3415 6128TIP3 H289284 7.660 3.240 2.473 -0.4096 -2.8567 0.6016 6129TIP3 OH289285 6.371 10.527 0.995 0.0237 -0.0369 0.0405 6129TIP3 H189286 6.392 10.465 1.065 0.7402 0.5484 0.3574 6129TIP3 H289287 6.407 10.488 0.916 1.1060 0.2866 0.3534 6130TIP3 OH289288 1.189 9.595 12.759 0.1661 0.2373 -0.0192 6130TIP3 H189289 1.205 9.513 12.805 -1.8796 0.0215 0.3750 6130TIP3 H289290 1.155 9.654 12.826 2.0729 1.6418 -0.1765 6131TIP3 OH289291 0.986 5.672 2.743 0.4690 0.1225 0.1232 6131TIP3 H189292 1.026 5.759 2.751 1.6444 -0.4779 1.1403 6131TIP3 H289293 0.996 5.650 2.651 -0.4880 1.3419 -0.3015 6132TIP3 OH289294 3.910 1.629 0.321 0.1850 0.4269 0.7311 6132TIP3 H189295 3.917 1.586 0.406 -0.0997 -0.7050 0.2086 6132TIP3 H289296 3.832 1.589 0.281 1.3915 -0.4844 -0.8242 6133TIP3 OH289297 0.643 11.264 3.826 -0.1541 -0.3331 -0.7615 6133TIP3 H189298 0.623 11.254 3.733 -1.2770 -3.8828 -0.2935 6133TIP3 H289299 0.558 11.272 3.869 0.1467 -1.4476 0.1190 6134TIP3 OH289300 1.226 9.080 5.136 0.3120 -0.1624 0.1811 6134TIP3 H189301 1.133 9.082 5.159 -0.3743 1.3955 -2.3442 6134TIP3 H289302 1.270 9.123 5.209 -1.1577 0.5991 0.6419 6135TIP3 OH289303 2.687 10.501 0.913 -0.1759 -0.1350 -0.2666 6135TIP3 H189304 2.732 10.456 0.841 -0.6141 -0.7875 -0.1381 6135TIP3 H289305 2.596 10.472 0.907 -0.2490 -0.0759 0.4572 6136TIP3 OH289306 11.421 0.583 0.128 -0.2347 -0.0595 0.1427 6136TIP3 H189307 11.496 0.551 0.077 0.9219 0.9048 1.1412 6136TIP3 H289308 11.412 0.520 0.199 1.3294 1.0812 1.4695 6137TIP3 OH289309 8.900 9.055 11.339 -0.2738 -0.2359 0.5373 6137TIP3 H189310 8.876 8.964 11.351 0.4849 -0.3795 1.0756 6137TIP3 H289311 8.835 9.104 11.389 0.1105 -0.5724 1.3912 6138TIP3 OH289312 11.357 11.008 4.289 -0.3480 -0.1569 -0.0207 6138TIP3 H189313 11.363 11.056 4.371 -0.4074 -0.8966 0.4333 6138TIP3 H289314 11.277 11.040 4.248 -1.1108 -0.7949 0.9083 6139TIP3 OH289315 11.169 7.389 14.259 -0.2516 0.0090 0.4518 6139TIP3 H189316 11.080 7.363 14.284 0.6678 -2.1508 1.6898 6139TIP3 H289317 11.182 7.350 14.173 -0.5050 0.4000 0.2303 6140TIP3 OH289318 10.983 0.134 14.641 0.5927 0.2192 -0.2885 6140TIP3 H189319 11.033 0.060 14.605 1.2033 0.8218 -0.7068 6140TIP3 H289320 10.973 0.194 14.567 -0.8293 0.0829 -0.2367 6141TIP3 OH289321 8.701 10.824 0.455 -0.5984 -0.4004 -0.1241 6141TIP3 H189322 8.664 10.841 0.369 0.7650 1.0494 -0.4661 6141TIP3 H289323 8.699 10.728 0.464 -1.4599 -0.5264 -1.4202 6142TIP3 OH289324 9.342 0.089 10.745 -0.0296 -0.4263 0.5148 6142TIP3 H189325 9.315 0.172 10.786 -1.2420 -1.4542 1.8884 6142TIP3 H289326 9.319 0.099 10.653 -2.9939 -0.3143 1.1837 6143TIP3 OH289327 1.589 4.952 4.443 0.6470 -0.1997 -0.2327 6143TIP3 H189328 1.553 5.022 4.387 1.1768 -0.8286 -1.3985 6143TIP3 H289329 1.629 4.890 4.381 -1.4991 -2.5673 0.5592 6144TIP3 OH289330 9.427 5.796 10.595 0.2035 0.2361 -0.8323 6144TIP3 H189331 9.363 5.759 10.656 1.9195 -0.8194 0.4475 6144TIP3 H289332 9.403 5.888 10.587 -0.3062 0.3196 1.1926 6145TIP3 OH289333 2.041 5.820 15.022 -0.5074 -0.1679 -0.0952 6145TIP3 H189334 2.017 5.852 15.109 -2.6723 -0.6491 -0.4538 6145TIP3 H289335 2.067 5.729 15.037 -1.5968 -0.4808 -0.0131 6146TIP3 OH289336 2.068 2.276 5.178 -0.1348 -0.0249 0.3288 6146TIP3 H189337 2.022 2.322 5.248 0.9691 0.0333 1.0513 6146TIP3 H289338 2.143 2.235 5.222 1.4990 1.3186 -1.0270 6147TIP3 OH289339 3.403 11.510 11.102 -0.6248 0.0683 0.7580 6147TIP3 H189340 3.425 11.554 11.184 -1.1799 -0.1062 1.0043 6147TIP3 H289341 3.401 11.417 11.125 2.2789 -0.3345 -0.1206 6148TIP3 OH289342 10.146 1.888 4.010 0.2543 0.0697 0.0848 6148TIP3 H189343 10.219 1.949 4.008 0.6753 -0.4529 -1.0503 6148TIP3 H289344 10.186 1.802 4.023 -0.1889 -0.1709 -0.1128 6149TIP3 OH289345 9.002 2.809 3.048 0.0041 -0.0088 0.7079 6149TIP3 H189346 8.989 2.735 3.107 -0.7662 -0.2773 0.2075 6149TIP3 H289347 9.095 2.831 3.058 0.1079 -0.6751 1.2784 6150TIP3 OH289348 6.094 10.386 10.482 -0.3918 -0.0707 0.1717 6150TIP3 H189349 6.059 10.320 10.542 1.6667 -0.6921 0.7908 6150TIP3 H289350 6.180 10.352 10.457 0.2564 1.8403 -0.3985 6151TIP3 OH289351 12.028 10.493 14.585 0.1604 -0.8328 0.3789 6151TIP3 H189352 12.004 10.497 14.493 -1.1166 2.4507 0.7115 6151TIP3 H289353 12.123 10.488 14.585 0.4727 2.3764 -1.2724 6152TIP3 OH289354 7.505 3.056 10.749 -0.1378 -0.1238 -0.4013 6152TIP3 H189355 7.440 3.116 10.712 0.0588 0.0761 -0.4213 6152TIP3 H289356 7.453 2.985 10.787 -0.4491 0.8292 1.0263 6153TIP3 OH289357 10.653 8.593 10.318 -0.0508 -0.5656 -0.2009 6153TIP3 H189358 10.746 8.574 10.336 0.3112 1.7042 0.6617 6153TIP3 H289359 10.653 8.630 10.230 -0.3629 -1.8749 -0.7683 6154TIP3 OH289360 4.313 6.652 12.893 0.8593 -0.0253 0.0842 6154TIP3 H189361 4.291 6.572 12.845 0.3978 -1.8492 3.0441 6154TIP3 H289362 4.386 6.690 12.845 -0.1552 -1.1437 -2.5067 6155TIP3 OH289363 1.435 6.433 1.210 -0.2074 -0.1740 0.2659 6155TIP3 H189364 1.516 6.482 1.225 0.3896 -0.8129 -0.7465 6155TIP3 H289365 1.381 6.452 1.287 1.4421 -0.8665 1.6548 6156TIP3 OH289366 3.267 3.034 5.997 0.1388 -0.1126 0.4303 6156TIP3 H189367 3.187 3.031 6.049 -1.4223 -1.0899 -1.8683 6156TIP3 H289368 3.258 3.112 5.943 0.3766 -0.6195 -0.3566 6157TIP3 OH289369 7.162 11.189 0.740 -0.1741 -0.0809 -0.2656 6157TIP3 H189370 7.186 11.140 0.662 0.0123 0.1430 -0.3490 6157TIP3 H289371 7.066 11.191 0.738 -0.2501 -1.5672 0.4344 6158TIP3 OH289372 7.920 1.819 4.129 -0.0578 0.2353 -0.0258 6158TIP3 H189373 7.995 1.816 4.189 -0.1105 -0.8948 -0.0037 6158TIP3 H289374 7.948 1.767 4.053 -0.8740 -0.3161 0.0420 6159TIP3 OH289375 2.832 3.206 5.050 0.1301 0.1043 0.1302 6159TIP3 H189376 2.874 3.200 4.964 -0.3238 0.2616 -0.1058 6159TIP3 H289377 2.889 3.156 5.108 -0.4329 -1.4344 -0.5821 6160TIP3 OH289378 3.786 4.672 1.675 0.1266 -0.5170 -0.3420 6160TIP3 H189379 3.857 4.714 1.625 0.1975 -0.5920 -0.3060 6160TIP3 H289380 3.706 4.695 1.628 0.0080 0.8537 0.4695 6161TIP3 OH289381 10.433 5.523 10.389 -0.4686 -0.0014 -0.1031 6161TIP3 H189382 10.367 5.557 10.449 -1.3368 -0.6950 -0.6444 6161TIP3 H289383 10.384 5.470 10.327 0.8875 -3.2719 1.3751 6162TIP3 OH289384 6.226 6.740 11.165 0.2273 -0.6543 -0.1289 6162TIP3 H189385 6.135 6.768 11.171 0.4676 -0.0580 0.9437 6162TIP3 H289386 6.266 6.770 11.246 1.2438 -1.4313 -0.3198 6163TIP3 OH289387 6.920 0.354 9.284 0.4634 0.0706 0.2831 6163TIP3 H189388 6.879 0.378 9.201 -1.7541 1.2635 1.6195 6163TIP3 H289389 7.001 0.310 9.259 0.6334 1.6891 -2.4845 6164TIP3 OH289390 6.527 4.220 10.777 -0.5215 -0.0519 -0.3994 6164TIP3 H189391 6.552 4.186 10.691 -0.6401 1.4140 -1.0351 6164TIP3 H289392 6.459 4.160 10.807 -0.2050 -0.8122 -1.1392 6165TIP3 OH289393 9.677 4.269 4.437 0.2731 0.2587 0.7528 6165TIP3 H189394 9.768 4.263 4.408 0.5088 -0.8036 1.6688 6165TIP3 H289395 9.644 4.349 4.395 0.9335 -0.5516 -1.4581 6166TIP3 OH289396 2.458 10.903 5.888 0.4407 -0.5852 0.2456 6166TIP3 H189397 2.448 10.998 5.892 0.6019 -0.5982 1.0785 6166TIP3 H289398 2.524 10.889 5.820 0.2576 -0.1178 -0.0371 6167TIP3 OH289399 0.458 8.037 3.193 -0.1122 -0.0637 0.0097 6167TIP3 H189400 0.423 8.037 3.104 0.3631 -1.1428 -0.1910 6167TIP3 H289401 0.380 8.037 3.249 -0.4208 -0.4963 -0.4150 6168TIP3 OH289402 7.997 3.990 10.215 0.4380 -0.1785 0.3632 6168TIP3 H189403 7.992 3.913 10.272 -1.1501 0.0001 0.4935 6168TIP3 H289404 7.909 4.000 10.181 0.3720 2.1341 1.0740 6169TIP3 OH289405 2.913 1.478 15.102 -0.0433 0.0511 0.2778 6169TIP3 H189406 2.825 1.443 15.118 0.0378 -0.8320 -1.0460 6169TIP3 H289407 2.960 1.406 15.061 1.9076 -0.1030 2.5915 6170TIP3 OH289408 3.757 1.041 12.392 -0.4800 -0.6751 0.6279 6170TIP3 H189409 3.810 1.001 12.323 -1.6220 -1.9425 0.4259 6170TIP3 H289410 3.684 1.082 12.345 -0.5654 -0.4059 0.9941 6171TIP3 OH289411 8.156 8.346 2.301 -0.2860 0.1516 0.7139 6171TIP3 H189412 8.232 8.402 2.315 -0.3109 0.3607 0.0739 6171TIP3 H289413 8.131 8.317 2.388 0.2779 0.4127 0.9697 6172TIP3 OH289414 7.118 0.187 12.828 -0.3382 0.5672 -0.7877 6172TIP3 H189415 7.201 0.181 12.780 0.1259 -0.1113 0.0715 6172TIP3 H289416 7.099 0.281 12.830 0.0521 0.6776 -1.5784 6173TIP3 OH289417 0.827 3.011 4.013 0.5901 0.3686 -0.2600 6173TIP3 H189418 0.839 3.071 3.940 -0.3597 1.1380 0.2013 6173TIP3 H289419 0.806 3.067 4.088 2.0228 -0.3566 0.7391 6174TIP3 OH289420 3.886 10.818 4.211 0.2269 -0.0760 -0.4799 6174TIP3 H189421 3.793 10.839 4.205 0.0772 -0.0086 1.5413 6174TIP3 H289422 3.928 10.899 4.240 0.7803 -0.3815 -0.3992 6175TIP3 OH289423 11.287 9.413 1.916 0.3185 0.5168 -0.5058 6175TIP3 H189424 11.215 9.457 1.961 1.7577 4.2830 -1.5232 6175TIP3 H289425 11.266 9.420 1.823 0.9296 -0.4167 -0.7321 6176TIP3 OH289426 1.151 6.904 0.359 -0.1471 -0.1297 0.2041 6176TIP3 H189427 1.212 6.970 0.323 0.0212 -1.1917 -1.5693 6176TIP3 H289428 1.186 6.886 0.446 -0.2793 2.2057 0.8228 6177TIP3 OH289429 8.891 10.766 4.999 -0.2475 0.4350 -0.5616 6177TIP3 H189430 8.953 10.728 4.937 -0.8370 0.2288 -1.0294 6177TIP3 H289431 8.934 10.758 5.084 0.0030 -0.4766 -0.7682 6178TIP3 OH289432 3.542 9.697 0.192 0.6726 0.1276 0.1141 6178TIP3 H189433 3.480 9.692 0.119 0.3637 1.5476 0.2626 6178TIP3 H289434 3.626 9.674 0.152 0.3108 -0.3514 -0.4072 6179TIP3 OH289435 9.284 4.644 4.269 -0.5120 -0.2357 0.4983 6179TIP3 H189436 9.271 4.631 4.175 -1.0608 -0.8927 0.6539 6179TIP3 H289437 9.330 4.727 4.276 4.0410 -2.3790 -0.6255 6180TIP3 OH289438 0.392 3.450 5.642 -0.6431 0.1258 0.1064 6180TIP3 H189439 0.437 3.397 5.708 -3.0278 -0.0996 1.6785 6180TIP3 H289440 0.339 3.388 5.593 -0.5031 0.5828 -0.6425 6181TIP3 OH289441 1.235 2.042 3.349 0.2714 0.0003 -0.2354 6181TIP3 H189442 1.253 2.117 3.405 0.0688 -0.2587 0.1737 6181TIP3 H289443 1.257 2.073 3.261 -2.4578 1.5065 -0.5108 6182TIP3 OH289444 4.019 4.164 15.036 -0.3719 -0.3631 -0.2369 6182TIP3 H189445 3.953 4.096 15.045 -0.1693 -0.3005 2.6249 6182TIP3 H289446 4.046 4.160 14.944 -5.0028 0.3029 -1.8806 6183TIP3 OH289447 2.082 11.711 12.980 -0.3812 -0.3129 -0.2172 6183TIP3 H189448 2.049 11.629 12.943 0.6116 -0.2166 -1.3696 6183TIP3 H289449 2.007 11.770 12.976 -1.0806 -1.1147 0.5285 6184TIP3 OH289450 11.058 1.991 10.291 -0.2483 -0.1204 0.2331 6184TIP3 H189451 10.973 1.948 10.285 0.5833 -1.7606 -0.3525 6184TIP3 H289452 11.069 2.035 10.207 -1.0875 1.3043 0.8232 6185TIP3 OH289453 0.696 9.392 3.530 -0.0989 -1.2327 -0.6519 6185TIP3 H189454 0.729 9.481 3.516 1.2803 -1.8588 -1.6827 6185TIP3 H289455 0.632 9.379 3.459 -0.4388 -1.0104 -0.3901 6186TIP3 OH289456 11.138 9.748 9.846 -0.0041 0.5872 0.3423 6186TIP3 H189457 11.213 9.745 9.905 -0.2231 0.6083 0.6259 6186TIP3 H289458 11.131 9.660 9.810 -0.3121 0.3793 0.9100 6187TIP3 OH289459 2.313 5.281 14.607 -0.4423 0.0161 0.1022 6187TIP3 H189460 2.399 5.311 14.639 -0.2486 1.5081 -1.6592 6187TIP3 H289461 2.259 5.361 14.607 -0.8923 -0.2598 -1.7038 6188TIP3 OH289462 9.397 5.343 13.742 0.2917 0.1674 0.2712 6188TIP3 H189463 9.330 5.290 13.698 1.3483 1.4393 -3.2220 6188TIP3 H289464 9.404 5.421 13.687 2.6713 1.3499 2.1317 6189TIP3 OH289465 0.295 6.587 2.135 -0.1137 -0.2367 -0.0321 6189TIP3 H189466 0.232 6.657 2.115 -1.7427 -1.3187 1.0164 6189TIP3 H289467 0.381 6.629 2.131 -0.9266 1.3933 -1.1650 6190TIP3 OH289468 8.305 9.593 3.638 0.2321 -0.2895 0.4019 6190TIP3 H189469 8.340 9.613 3.724 0.6487 -1.4811 0.5338 6190TIP3 H289470 8.378 9.607 3.578 0.4480 -1.0622 0.4641 6191TIP3 OH289471 7.032 7.887 15.021 0.4690 -0.3222 0.4287 6191TIP3 H189472 6.954 7.831 15.020 -1.7640 2.4941 1.8173 6191TIP3 H289473 7.055 7.898 14.929 -0.4675 -1.5798 0.0109 6192TIP3 OH289474 2.615 11.704 2.063 -0.8300 -0.1449 0.1440 6192TIP3 H189475 2.582 11.705 1.973 0.7255 1.2195 -0.4550 6192TIP3 H289476 2.704 11.670 2.055 -1.0687 -1.1302 1.3554 6193TIP3 OH289477 2.482 1.579 11.810 -0.8700 0.2609 0.4314 6193TIP3 H189478 2.488 1.484 11.818 -2.3392 0.0232 -0.7782 6193TIP3 H289479 2.544 1.612 11.875 -0.0752 -1.5118 0.6482 6194TIP3 OH289480 9.555 10.322 12.996 -0.1728 0.7355 -0.3438 6194TIP3 H189481 9.638 10.369 13.001 0.4538 -0.1654 -1.5816 6194TIP3 H289482 9.514 10.352 12.915 -1.5128 1.8101 0.6690 6195TIP3 OH289483 7.330 0.109 4.148 -0.0230 0.3139 -0.1486 6195TIP3 H189484 7.366 0.037 4.097 0.7812 0.7503 -0.2026 6195TIP3 H289485 7.337 0.185 4.090 1.1861 0.8755 0.7228 6196TIP3 OH289486 0.737 6.605 3.979 -0.3568 -0.3277 -0.2028 6196TIP3 H189487 0.786 6.686 3.995 2.0609 -1.2338 -2.2598 6196TIP3 H289488 0.681 6.626 3.904 -0.3859 -0.3184 -0.1784 6197TIP3 OH289489 3.522 0.045 11.583 0.3735 0.0919 -0.0010 6197TIP3 H189490 3.584 12.107 11.621 -0.7955 -1.1211 0.0192 6197TIP3 H289491 3.476 12.119 11.515 -0.6865 0.8788 0.0995 6198TIP3 OH289492 3.943 6.832 14.438 0.0518 0.3899 0.2801 6198TIP3 H189493 3.854 6.842 14.405 -0.3835 -0.5466 1.1327 6198TIP3 H289494 3.971 6.921 14.460 0.4887 1.1319 -2.8272 6199TIP3 OH289495 5.656 9.445 11.895 0.4495 0.5543 -0.1195 6199TIP3 H189496 5.574 9.395 11.895 1.2949 -0.9352 1.0278 6199TIP3 H289497 5.675 9.461 11.803 -0.5068 -0.1559 -0.4554 6200TIP3 OH289498 4.707 2.995 11.775 -0.3136 0.0710 1.1634 6200TIP3 H189499 4.803 3.000 11.775 -0.3597 1.9538 1.2150 6200TIP3 H289500 4.685 2.980 11.683 0.0209 -0.1532 1.1146 6201TIP3 OH289501 5.360 5.652 4.315 0.2795 -0.8595 0.3612 6201TIP3 H189502 5.419 5.581 4.339 1.3626 -0.4368 -0.9005 6201TIP3 H289503 5.278 5.632 4.359 1.3561 -1.4599 2.1953 6202TIP3 OH289504 4.912 9.931 12.410 0.1028 -0.0216 0.6666 6202TIP3 H189505 4.831 9.894 12.375 -0.3266 0.2955 1.3151 6202TIP3 H289506 4.966 9.946 12.332 -0.3169 -0.5606 0.2569 6203TIP3 OH289507 3.831 1.285 11.529 0.5699 -0.0479 -0.0430 6203TIP3 H189508 3.768 1.277 11.457 1.0133 0.1384 -0.4609 6203TIP3 H289509 3.784 1.332 11.597 0.4702 0.7200 -0.6247 6204TIP3 OH289510 3.267 8.395 3.003 0.2212 0.1309 -0.0210 6204TIP3 H189511 3.191 8.453 3.011 -0.3083 -0.6881 1.3176 6204TIP3 H289512 3.278 8.359 3.091 0.7206 -1.5515 -0.7367 6205TIP3 OH289513 11.477 2.862 14.869 -0.0517 0.0251 -0.6538 6205TIP3 H189514 11.402 2.842 14.925 0.7372 1.4904 1.0611 6205TIP3 H289515 11.485 2.787 14.810 -2.6879 -0.2638 -0.7336 6206TIP3 OH289516 9.065 7.915 12.958 0.3433 -0.5165 -0.0046 6206TIP3 H189517 9.152 7.925 12.997 0.9418 -0.6421 -1.2559 6206TIP3 H289518 9.037 7.827 12.984 0.8459 -0.7001 -0.0749 6207TIP3 OH289519 1.791 3.068 5.178 -0.1428 -0.1215 -0.3099 6207TIP3 H189520 1.867 3.052 5.122 -1.1032 -3.0904 -0.9511 6207TIP3 H289521 1.788 3.163 5.187 2.6666 0.2072 -1.5815 6208TIP3 OH289522 2.862 0.112 4.117 -0.2713 0.3977 0.1633 6208TIP3 H189523 2.887 0.158 4.198 0.7560 1.6048 -0.8025 6208TIP3 H289524 2.767 0.122 4.113 -0.3191 0.5005 1.1147 6209TIP3 OH289525 9.827 3.909 13.079 0.5710 -0.1234 -0.1722 6209TIP3 H189526 9.825 3.818 13.050 0.8048 -0.0279 -0.4863 6209TIP3 H289527 9.882 3.908 13.158 -3.2994 -1.1054 2.8145 6210TIP3 OH289528 1.760 8.657 4.146 -0.7748 0.1714 -0.4360 6210TIP3 H189529 1.791 8.675 4.235 2.0287 2.9884 -1.7901 6210TIP3 H289530 1.671 8.693 4.144 -1.0719 -0.3536 1.2825 6211TIP3 OH289531 10.731 0.966 9.599 -0.0091 -0.4288 -0.4101 6211TIP3 H189532 10.799 0.961 9.532 -0.1204 -1.4558 -0.4576 6211TIP3 H289533 10.661 0.910 9.567 0.0001 -1.0671 0.6461 6212TIP3 OH289534 7.121 2.475 12.925 0.3628 -0.3007 -0.5188 6212TIP3 H189535 7.053 2.421 12.886 1.3000 -1.9975 0.0911 6212TIP3 H289536 7.199 2.456 12.873 0.5771 0.9936 -0.7024 6213TIP3 OH289537 8.701 2.890 10.296 0.6996 0.2497 -0.1702 6213TIP3 H189538 8.701 2.979 10.260 -1.5362 -0.9741 -3.7485 6213TIP3 H289539 8.625 2.888 10.356 -1.1006 0.1220 -2.3223 6214TIP3 OH289540 8.519 1.616 0.691 0.0797 0.0913 -0.4144 6214TIP3 H189541 8.484 1.585 0.775 -1.7781 -3.5136 -2.3253 6214TIP3 H289542 8.606 1.649 0.713 -1.5988 2.7357 3.4240 6215TIP3 OH289543 5.790 9.064 10.650 -0.1518 0.3049 0.4400 6215TIP3 H189544 5.779 9.118 10.572 -1.5061 1.4007 1.3392 6215TIP3 H289545 5.729 8.992 10.637 1.8078 -1.2303 -0.8589 6216TIP3 OH289546 1.469 6.801 13.655 0.5233 0.3427 -0.4401 6216TIP3 H189547 1.389 6.846 13.681 -0.7515 -1.5112 -0.9654 6216TIP3 H289548 1.536 6.870 13.652 0.0611 1.2816 4.2461 6217TIP3 OH289549 9.427 10.001 12.486 0.2413 -0.2675 0.3528 6217TIP3 H189550 9.478 9.920 12.485 1.1624 0.2721 1.6334 6217TIP3 H289551 9.368 9.992 12.560 -0.1305 -0.0469 0.0869 6218TIP3 OH289552 3.260 11.511 2.665 -0.4798 -0.5758 0.0292 6218TIP3 H189553 3.333 11.450 2.677 -0.3377 -0.3125 0.4997 6218TIP3 H289554 3.293 11.575 2.603 -0.1540 -0.2074 0.5765 6219TIP3 OH289555 9.686 5.284 3.120 -0.2416 0.6667 -0.8010 6219TIP3 H189556 9.719 5.259 3.034 -1.1313 -0.4154 -0.8503 6219TIP3 H289557 9.720 5.372 3.134 3.1207 -0.5358 -0.5785 6220TIP3 OH289558 8.987 8.588 11.678 0.6395 0.2552 -0.4615 6220TIP3 H189559 8.957 8.524 11.742 2.2721 -0.9454 -0.8484 6220TIP3 H289560 8.947 8.561 11.596 0.0618 0.6899 -0.3335 6221TIP3 OH289561 11.772 11.213 13.478 0.4173 0.3219 -0.3124 6221TIP3 H189562 11.846 11.154 13.494 0.1333 0.4972 2.0381 6221TIP3 H289563 11.698 11.170 13.521 -0.4480 1.0088 -1.0863 6222TIP3 OH289564 3.403 1.274 0.457 -0.6742 0.2633 -0.1010 6222TIP3 H189565 3.399 1.314 0.544 2.2035 -2.5803 1.5284 6222TIP3 H289566 3.341 1.201 0.461 1.4747 -1.6423 0.7487 6223TIP3 OH289567 10.158 3.317 0.414 0.6124 0.2488 -0.0135 6223TIP3 H189568 10.099 3.315 0.340 -0.4615 0.1890 0.8158 6223TIP3 H289569 10.101 3.321 0.491 1.6804 0.2006 0.8201 6224TIP3 OH289570 12.050 11.262 10.208 0.5017 -0.5596 0.1979 6224TIP3 H189571 12.068 11.343 10.256 0.1055 1.0101 -2.0938 6224TIP3 H289572 12.054 11.193 10.274 0.1032 1.3913 2.4062 6225TIP3 OH289573 1.278 7.809 10.850 0.1624 -0.6822 -0.8691 6225TIP3 H189574 1.358 7.851 10.882 -0.5907 -0.3224 0.6423 6225TIP3 H289575 1.303 7.770 10.766 2.0068 -0.8723 -0.2761 6226TIP3 OH289576 10.966 7.401 13.951 -1.0021 -0.2482 0.6157 6226TIP3 H189577 11.057 7.376 13.937 -1.6080 -1.4015 -2.1216 6226TIP3 H289578 10.969 7.495 13.968 0.7457 -0.4737 1.7835 6227TIP3 OH289579 6.754 2.266 4.261 -0.2424 0.2847 0.3181 6227TIP3 H189580 6.842 2.232 4.273 -0.8855 -1.8663 -0.5230 6227TIP3 H289581 6.741 2.266 4.166 -1.3036 0.1355 0.4449 6228TIP3 OH289582 3.849 9.759 3.975 -0.2773 0.3943 0.9918 6228TIP3 H189583 3.921 9.696 3.980 0.4384 1.0253 -0.6455 6228TIP3 H289584 3.884 9.831 3.923 -1.8776 1.0437 0.7709 6229TIP3 OH289585 0.403 6.632 1.562 -0.0657 0.7612 0.1654 6229TIP3 H189586 0.464 6.590 1.622 -0.5816 -0.4074 -0.0874 6229TIP3 H289587 0.433 6.606 1.475 -0.9748 0.0567 0.0425 6230TIP3 OH289588 5.804 8.877 0.903 -0.2421 0.6715 -0.2089 6230TIP3 H189589 5.868 8.862 0.834 -1.6902 0.5067 -1.5598 6230TIP3 H289590 5.836 8.825 0.977 1.2912 0.7900 -0.7702 6231TIP3 OH289591 0.276 11.889 10.917 -0.4630 0.0658 -0.3702 6231TIP3 H189592 0.203 11.835 10.886 -0.4564 -0.0977 -0.0996 6231TIP3 H289593 0.276 11.878 11.012 -0.4914 0.5815 -0.3090 6232TIP3 OH289594 9.706 0.787 9.008 0.5989 -0.3293 0.6924 6232TIP3 H189595 9.721 0.786 8.914 -1.2878 1.0171 0.3167 6232TIP3 H289596 9.662 0.704 9.027 -2.2998 0.8723 -0.3077 6233TIP3 OH289597 3.642 3.184 15.292 -0.1379 0.3132 -0.2834 6233TIP3 H189598 3.728 3.144 15.309 -0.7510 -1.1504 -0.5122 6233TIP3 H289599 3.582 3.135 15.348 -0.6723 2.1801 0.8738 6234TIP3 OH289600 1.206 11.081 11.193 0.6370 -0.1723 0.6158 6234TIP3 H189601 1.129 11.086 11.250 -0.5727 -0.2509 -0.9136 6234TIP3 H289602 1.210 11.168 11.152 1.1492 -0.2925 0.4150 6235TIP3 OH289603 7.103 9.890 1.887 -0.1294 0.5104 -0.1057 6235TIP3 H189604 7.032 9.941 1.927 -1.9217 1.4477 -3.9812 6235TIP3 H289605 7.062 9.807 1.863 0.7875 0.0875 -0.2562 6236TIP3 OH289606 10.270 11.228 13.019 0.5440 -0.8547 0.1003 6236TIP3 H189607 10.306 11.292 13.080 0.9605 0.1208 -1.1296 6236TIP3 H289608 10.347 11.184 12.982 0.4486 0.0385 -1.2559 6237TIP3 OH289609 0.560 4.151 13.206 -0.0491 -0.2838 0.3135 6237TIP3 H189610 0.571 4.200 13.124 1.6092 0.5143 0.9629 6237TIP3 H289611 0.614 4.073 13.193 0.5782 0.0588 0.7749 6238TIP3 OH289612 7.086 1.704 2.073 -0.1701 -0.6253 0.3260 6238TIP3 H189613 7.170 1.740 2.043 -1.3724 1.6200 -0.5750 6238TIP3 H289614 7.105 1.612 2.090 2.8737 0.1123 1.7655 6239TIP3 OH289615 11.521 9.312 1.141 0.3946 -0.5557 0.0444 6239TIP3 H189616 11.567 9.322 1.224 1.0882 -1.9259 -0.1531 6239TIP3 H289617 11.433 9.348 1.157 1.2361 1.3155 0.6718 6240TIP3 OH289618 5.406 7.511 11.351 0.1059 -0.1294 0.4198 6240TIP3 H189619 5.472 7.579 11.338 -1.2431 1.4252 1.3958 6240TIP3 H289620 5.424 7.475 11.438 0.7824 -1.0287 -0.0718 6241TIP3 OH289621 7.974 6.541 13.409 -0.3321 0.1178 0.0757 6241TIP3 H189622 8.064 6.528 13.440 -0.2060 -0.9151 -0.6667 6241TIP3 H289623 7.981 6.610 13.343 -0.2893 0.8906 0.8685 6242TIP3 OH289624 6.589 2.437 1.108 0.1333 0.3995 -0.3475 6242TIP3 H189625 6.622 2.394 1.187 -0.6576 0.5644 0.0793 6242TIP3 H289626 6.538 2.511 1.141 -0.9387 -0.0398 -0.9745 6243TIP3 OH289627 6.387 7.252 10.924 -0.2774 0.2770 0.0563 6243TIP3 H189628 6.456 7.230 10.986 0.9573 1.9969 -0.6161 6243TIP3 H289629 6.377 7.175 10.869 1.1231 -0.0103 0.1743 6244TIP3 OH289630 7.836 3.488 3.098 -0.1212 -0.3155 0.2446 6244TIP3 H189631 7.861 3.550 3.166 1.5828 0.5672 -1.1135 6244TIP3 H289632 7.877 3.406 3.125 -2.0290 -0.8340 1.8219 6245TIP3 OH289633 2.178 12.114 13.587 -0.7955 0.4010 -0.3316 6245TIP3 H189634 2.119 12.040 13.575 -1.8210 0.7789 2.0245 6245TIP3 H289635 2.245 12.082 13.648 -1.3474 1.4376 0.8472 6246TIP3 OH289636 1.132 2.513 15.090 0.2081 -0.6521 0.3598 6246TIP3 H189637 1.075 2.589 15.079 1.3867 0.3839 1.0279 6246TIP3 H289638 1.139 2.475 15.003 -1.9770 -1.2014 0.3808 6247TIP3 OH289639 6.418 7.331 11.267 -0.2312 -0.1654 -0.1680 6247TIP3 H189640 6.498 7.279 11.271 0.2143 0.5800 0.9769 6247TIP3 H289641 6.355 7.282 11.321 0.7957 1.4108 2.6934 6248TIP3 OH289642 3.502 2.327 5.848 0.5395 0.1494 0.0183 6248TIP3 H189643 3.529 2.238 5.824 0.1302 -0.4598 1.6910 6248TIP3 H289644 3.567 2.356 5.912 -1.1371 -0.2910 2.0255 6249TIP3 OH289645 8.158 1.674 15.090 0.2147 -0.3851 -0.3629 6249TIP3 H189646 8.143 1.768 15.080 -0.1174 -0.5378 -1.5073 6249TIP3 H289647 8.169 1.660 15.184 -2.7949 0.3652 0.1982 6250TIP3 OH289648 4.393 11.023 13.627 0.3421 -0.0136 -0.0861 6250TIP3 H189649 4.430 10.939 13.655 -1.8141 -1.2599 -0.7760 6250TIP3 H289650 4.341 11.052 13.702 0.3269 0.2589 -0.2003 6251TIP3 OH289651 11.291 3.336 4.554 0.3407 -0.2124 -0.2698 6251TIP3 H189652 11.202 3.349 4.587 0.6048 0.5916 0.1608 6251TIP3 H289653 11.293 3.385 4.472 0.2080 -0.7601 -0.6089 6252TIP3 OH289654 10.679 1.005 15.159 0.6558 0.1092 0.0817 6252TIP3 H189655 10.641 0.968 15.079 2.2121 3.0357 -2.2291 6252TIP3 H289656 10.774 0.995 15.147 0.9150 -1.7277 2.8989 6253TIP3 OH289657 6.977 2.215 12.247 -0.5681 0.0155 0.0642 6253TIP3 H189658 7.040 2.266 12.297 -1.3913 -0.3791 1.5605 6253TIP3 H289659 6.910 2.278 12.221 -0.3837 0.1303 -0.1380 6254TIP3 OH289660 9.541 4.941 3.745 -0.0825 0.0953 0.0514 6254TIP3 H189661 9.502 5.000 3.809 1.8370 1.5954 -0.1081 6254TIP3 H289662 9.634 4.960 3.746 0.4002 -1.8174 -1.1940 6255TIP3 OH289663 1.416 8.650 0.917 0.3957 -0.7878 -0.7220 6255TIP3 H189664 1.489 8.669 0.975 2.2707 0.5853 -3.2995 6255TIP3 H289665 1.430 8.560 0.888 -0.7244 -1.5900 1.0602 6256TIP3 OH289666 5.467 6.896 12.498 0.6198 -0.1833 -0.3143 6256TIP3 H189667 5.516 6.816 12.514 -0.0388 -0.9610 -1.9408 6256TIP3 H289668 5.529 6.954 12.453 0.9422 0.0440 0.4064 6257TIP3 OH289669 1.086 7.240 10.702 -0.1555 -0.3366 0.2718 6257TIP3 H189670 1.046 7.201 10.780 -0.4237 1.1782 0.9371 6257TIP3 H289671 1.020 7.232 10.634 -0.3225 -0.7667 0.4815 6258TIP3 OH289672 7.553 11.471 2.506 0.0127 0.1465 0.8158 6258TIP3 H189673 7.502 11.406 2.458 1.0286 1.6866 -2.6247 6258TIP3 H289674 7.635 11.426 2.527 -0.0242 -0.2380 0.1446 6259TIP3 OH289675 3.443 2.102 4.721 0.4522 0.2721 0.3644 6259TIP3 H189676 3.357 2.061 4.714 0.9688 -0.6742 -0.8648 6259TIP3 H289677 3.474 2.078 4.808 -0.0001 -0.4890 0.3257 6260TIP3 OH289678 10.561 3.294 9.955 -0.0479 -0.2989 -0.6576 6260TIP3 H189679 10.516 3.375 9.932 0.4203 -0.5977 -2.9177 6260TIP3 H289680 10.542 3.235 9.881 1.2382 -1.5622 -0.0200 6261TIP3 OH289681 3.184 0.102 2.378 -0.6049 0.4167 0.0367 6261TIP3 H189682 3.279 0.095 2.387 -0.4870 -0.6509 -1.4921 6261TIP3 H289683 3.154 0.011 2.372 -1.8641 0.7003 1.4983 6262TIP3 OH289684 10.827 8.011 3.226 -0.2914 0.1318 -0.0254 6262TIP3 H189685 10.760 7.943 3.234 1.0995 -1.1676 1.3674 6262TIP3 H289686 10.801 8.078 3.289 -2.0017 1.2884 -1.8337 6263TIP3 OH289687 6.547 9.906 11.455 0.4886 -0.5310 -0.1206 6263TIP3 H189688 6.562 9.812 11.442 -1.7180 -0.6333 -2.9993 6263TIP3 H289689 6.452 9.914 11.456 0.6414 1.6249 0.8762 6264TIP3 OH289690 1.099 6.845 5.392 0.1579 -0.7629 0.6538 6264TIP3 H189691 1.167 6.885 5.446 0.5968 0.8532 -0.9835 6264TIP3 H289692 1.139 6.767 5.355 1.3440 0.3943 -0.6244 6265TIP3 OH289693 8.622 1.703 4.022 -0.4432 -0.2821 0.6518 6265TIP3 H189694 8.666 1.788 4.029 0.3450 -0.7571 1.8891 6265TIP3 H289695 8.591 1.699 3.932 0.4123 0.8730 0.2837 6266TIP3 OH289696 2.944 0.586 15.296 -0.6723 0.2404 -0.0955 6266TIP3 H189697 3.019 0.565 15.240 -1.0906 1.0457 -0.9812 6266TIP3 H289698 2.912 0.501 15.326 2.4529 -0.1317 2.9039 6267TIP3 OH289699 12.067 2.953 13.373 0.4697 0.4872 0.3295 6267TIP3 H189700 12.016 3.034 13.375 -0.7195 -0.2477 1.0217 6267TIP3 H289701 12.029 2.899 13.442 1.3455 -0.6067 -0.0121 6268TIP3 OH289702 3.830 4.930 10.031 0.9673 -0.0886 -0.3855 6268TIP3 H189703 3.735 4.948 10.034 1.2035 1.1408 0.6208 6268TIP3 H289704 3.843 4.885 9.947 -0.2994 1.0661 -1.2549 6269TIP3 OH289705 3.604 11.825 1.136 -0.2308 0.0509 -0.0019 6269TIP3 H189706 3.679 11.884 1.137 0.4852 -0.8349 0.1363 6269TIP3 H289707 3.549 11.857 1.064 1.6954 -0.9442 -2.0733 6270TIP3 OH289708 9.521 3.092 10.027 0.3955 0.1689 -0.5389 6270TIP3 H189709 9.438 3.132 10.001 0.5104 0.0776 -1.0592 6270TIP3 H289710 9.576 3.166 10.053 -0.3774 0.1094 1.3832 6271TIP3 OH289711 8.901 12.107 3.928 0.3205 -0.0334 -0.4478 6271TIP3 H189712 8.942 12.025 3.957 -0.8628 -0.4085 0.2397 6271TIP3 H289713 8.932 0.049 3.990 -1.0199 -0.5535 0.8454 6272TIP3 OH289714 0.829 5.624 9.840 0.3817 -0.1062 -0.2176 6272TIP3 H189715 0.788 5.558 9.896 -1.4079 0.1950 -1.0933 6272TIP3 H289716 0.761 5.646 9.776 2.4644 -0.7426 -2.8138 6273TIP3 OH289717 3.540 6.447 0.060 -0.4116 -0.2811 -0.1406 6273TIP3 H189718 3.633 6.432 0.078 -0.5078 -1.7832 -0.7591 6273TIP3 H289719 3.535 6.463 15.427 -0.7492 0.0746 -0.0644 6274TIP3 OH289720 1.042 3.653 12.615 -0.4302 0.2904 0.4453 6274TIP3 H189721 0.975 3.720 12.600 -1.5512 -0.6272 1.1266 6274TIP3 H289722 1.093 3.686 12.689 0.0778 1.1496 -0.2848 6275TIP3 OH289723 2.146 10.139 2.128 0.4247 -0.7408 0.0429 6275TIP3 H189724 2.152 10.068 2.064 2.3076 -1.3548 0.8151 6275TIP3 H289725 2.175 10.099 2.210 -0.7583 0.3369 1.0286 6276TIP3 OH289726 1.791 0.992 12.660 0.2504 0.2356 -0.4153 6276TIP3 H189727 1.819 0.903 12.642 -0.0858 0.3741 -1.7448 6276TIP3 H289728 1.695 0.986 12.669 0.2395 0.4364 -0.3822 6277TIP3 OH289729 9.491 5.975 11.071 0.1906 0.0443 0.4612 6277TIP3 H189730 9.536 6.059 11.057 -0.6452 0.3160 -0.6793 6277TIP3 H289731 9.561 5.910 11.070 0.7312 0.6203 0.3243 6278TIP3 OH289732 0.527 4.418 4.353 -1.2615 -0.1769 -0.2303 6278TIP3 H189733 0.560 4.417 4.263 1.6768 0.8023 0.6954 6278TIP3 H289734 0.502 4.509 4.368 -2.1190 -0.4190 -0.1515 6279TIP3 OH289735 1.023 5.530 12.222 -0.2548 0.1890 -0.1345 6279TIP3 H189736 0.930 5.544 12.201 0.0459 -0.4296 -2.1032 6279TIP3 H289737 1.024 5.446 12.268 -0.6617 0.0966 -0.2857 6280TIP3 OH289738 7.015 2.912 9.484 -0.3423 0.5861 0.1605 6280TIP3 H189739 7.088 2.851 9.488 -1.3007 -0.7341 -1.1144 6280TIP3 H289740 7.045 2.981 9.424 0.4847 1.0186 1.0464 6281TIP3 OH289741 3.322 8.477 4.559 0.0125 -0.0852 0.5859 6281TIP3 H189742 3.231 8.477 4.531 0.1612 -0.7953 0.0755 6281TIP3 H289743 3.320 8.447 4.649 -0.3177 0.6045 0.8188 6282TIP3 OH289744 10.967 6.823 0.426 -0.0397 -0.2558 -0.5095 6282TIP3 H189745 10.976 6.728 0.416 0.6104 -0.3260 0.6489 6282TIP3 H289746 11.008 6.859 0.347 0.6943 -0.9175 -0.4428 6283TIP3 OH289747 8.745 6.859 11.469 0.0706 -0.3845 -0.0351 6283TIP3 H189748 8.721 6.783 11.415 -1.5803 0.3219 -0.3780 6283TIP3 H289749 8.677 6.861 11.537 0.4663 0.4222 0.3376 6284TIP3 OH289750 9.790 0.212 11.576 -0.4247 -0.1789 -0.1509 6284TIP3 H189751 9.866 0.177 11.529 1.8009 2.1690 1.4352 6284TIP3 H289752 9.780 0.155 11.652 1.3850 0.8765 0.9371 6285TIP3 OH289753 8.461 9.896 13.633 -0.6134 0.5613 0.4374 6285TIP3 H189754 8.492 9.873 13.545 1.9307 0.5839 1.2562 6285TIP3 H289755 8.432 9.988 13.625 0.9405 1.0263 -0.0826 6286TIP3 OH289756 0.641 4.047 12.800 0.3861 -0.0520 -0.0250 6286TIP3 H189757 0.584 4.114 12.838 0.7410 -0.0494 0.4979 6286TIP3 H289758 0.730 4.075 12.822 0.6074 -0.0288 -0.8781 6287TIP3 OH289759 8.401 7.664 12.070 0.6405 -0.0700 0.2063 6287TIP3 H189760 8.395 7.608 12.148 -2.3894 0.6891 0.6610 6287TIP3 H289761 8.362 7.611 12.000 0.7866 0.2624 -0.1235 6288TIP3 OH289762 1.724 1.885 3.299 -1.2921 -0.2024 -0.6029 6288TIP3 H189763 1.784 1.955 3.273 -1.7929 0.0318 -1.1562 6288TIP3 H289764 1.722 1.890 3.394 -0.2509 -0.3749 -0.5612 6289TIP3 OH289765 0.926 10.553 4.701 -0.4556 0.4024 -0.5730 6289TIP3 H189766 0.861 10.567 4.769 -1.8460 1.3006 -2.0212 6289TIP3 H289767 0.912 10.463 4.672 0.5116 -0.1745 0.6387 6290TIP3 OH289768 2.126 0.033 1.714 -0.0560 -0.2473 0.6431 6290TIP3 H189769 2.054 0.094 1.730 -0.0834 -0.1520 0.1839 6290TIP3 H289770 2.152 0.003 1.801 -0.7599 -0.4106 0.8001 6291TIP3 OH289771 11.024 4.587 9.624 0.0561 -0.1504 -0.1806 6291TIP3 H189772 11.051 4.496 9.614 -0.2952 -0.3251 0.3936 6291TIP3 H289773 10.932 4.582 9.650 0.2235 0.3459 0.5248 6292TIP3 OH289774 7.841 2.254 4.505 -0.2633 0.8883 -0.1039 6292TIP3 H189775 7.872 2.286 4.420 0.8776 1.5986 0.5636 6292TIP3 H289776 7.920 2.227 4.551 -0.8532 0.7315 0.8384 6293TIP3 OH289777 0.990 11.295 0.159 -0.2368 0.2493 -0.1377 6293TIP3 H189778 0.976 11.227 0.225 -0.3421 1.0662 0.6819 6293TIP3 H289779 0.926 11.362 0.178 0.3377 0.9170 -0.5070 6294TIP3 OH289780 2.481 10.443 5.202 0.5082 -0.0485 -0.4783 6294TIP3 H189781 2.574 10.419 5.192 0.6460 0.1829 0.2056 6294TIP3 H289782 2.433 10.363 5.183 0.8779 -0.3187 -0.2854 6295TIP3 OH289783 0.731 10.176 1.729 -0.0123 -0.8185 0.4371 6295TIP3 H189784 0.746 10.262 1.689 -0.9477 -1.1826 -0.7179 6295TIP3 H289785 0.816 10.133 1.724 0.2987 -0.2197 0.4128 6296TIP3 OH289786 3.483 1.527 4.726 -0.6746 0.1861 0.5417 6296TIP3 H189787 3.543 1.455 4.707 1.0029 0.8373 2.9495 6296TIP3 H289788 3.420 1.525 4.654 2.1927 -0.5475 -2.1719 6297TIP3 OH289789 9.332 10.626 11.022 0.6459 0.4882 0.0945 6297TIP3 H189790 9.306 10.539 11.049 -1.3788 1.4269 1.4176 6297TIP3 H289791 9.419 10.638 11.058 0.2799 -0.3954 1.3092 6298TIP3 OH289792 8.211 0.195 11.423 0.2433 0.0088 0.4546 6298TIP3 H189793 8.125 0.184 11.464 -1.3270 0.2160 -2.4325 6298TIP3 H289794 8.196 0.259 11.353 2.9174 0.4923 0.2220 6299TIP3 OH289795 3.490 4.508 12.250 -0.0632 0.2503 0.0877 6299TIP3 H189796 3.565 4.541 12.299 -0.4273 0.7301 0.3326 6299TIP3 H289797 3.417 4.563 12.278 -0.0795 1.2435 -1.7598 6300TIP3 OH289798 11.191 11.516 0.296 -0.2240 0.1793 -0.1654 6300TIP3 H189799 11.209 11.428 0.328 -1.2656 0.1979 0.5420 6300TIP3 H289800 11.201 11.572 0.373 0.6242 0.7111 -0.6529 6301TIP3 OH289801 0.725 4.242 6.244 -0.1407 -0.0843 0.5324 6301TIP3 H189802 0.819 4.257 6.256 -0.4618 1.7347 1.1920 6301TIP3 H289803 0.696 4.205 6.328 0.0282 -1.0074 0.1960 6302TIP3 OH289804 8.616 0.303 1.275 -0.2934 0.0745 -0.4183 6302TIP3 H189805 8.522 0.296 1.290 -0.0127 -2.1099 0.7519 6302TIP3 H289806 8.627 0.283 1.182 -0.9399 0.0455 -0.4923 6303TIP3 OH289807 10.938 3.578 1.492 -0.3680 -0.1202 0.6418 6303TIP3 H189808 10.927 3.564 1.586 1.1105 -0.7144 0.7518 6303TIP3 H289809 10.989 3.658 1.485 -1.4948 0.5826 0.2871 6304TIP3 OH289810 4.415 7.439 4.805 0.2988 -0.0722 0.4296 6304TIP3 H189811 4.431 7.347 4.823 1.8004 0.0352 -0.1732 6304TIP3 H289812 4.420 7.446 4.709 -0.6827 0.4949 0.4023 6305TIP3 OH289813 10.805 10.460 11.243 -0.2622 0.3507 -0.3733 6305TIP3 H189814 10.863 10.416 11.305 0.5155 0.2627 -1.1444 6305TIP3 H289815 10.808 10.552 11.269 0.3851 0.3759 -0.5427 6306TIP3 OH289816 12.013 1.581 1.255 0.3571 0.2796 0.0621 6306TIP3 H189817 12.013 1.597 1.160 1.1689 -1.7299 -0.3160 6306TIP3 H289818 12.106 1.580 1.279 0.1562 0.9049 0.9274 6307TIP3 OH289819 3.621 10.500 11.231 -0.8806 -0.5163 -0.6445 6307TIP3 H189820 3.700 10.450 11.208 -0.9368 -0.9103 -0.0113 6307TIP3 H289821 3.589 10.535 11.147 -0.3455 -0.8121 -0.9766 6308TIP3 OH289822 7.193 1.493 9.475 -0.5186 -0.6519 0.2770 6308TIP3 H189823 7.169 1.558 9.409 -1.4378 -1.7039 -0.4647 6308TIP3 H289824 7.153 1.412 9.444 0.3582 -1.5146 1.3287 6309TIP3 OH289825 8.345 3.560 13.216 -0.0666 -0.0591 0.4017 6309TIP3 H189826 8.268 3.521 13.176 0.5169 -0.1527 -0.6695 6309TIP3 H289827 8.335 3.654 13.200 1.4434 -0.2664 -2.4478 6310TIP3 OH289828 4.576 10.943 10.750 -0.5111 -0.4184 -0.0509 6310TIP3 H189829 4.587 11.024 10.700 1.3642 -1.1575 -0.9222 6310TIP3 H289830 4.484 10.920 10.736 -0.8027 0.9825 -0.6718 6311TIP3 OH289831 8.909 8.064 14.301 0.3835 0.3883 -0.4411 6311TIP3 H189832 8.987 8.009 14.307 -0.0369 -0.1481 0.2308 6311TIP3 H289833 8.836 8.004 14.316 -0.1257 0.9841 -0.5027 6312TIP3 OH289834 11.533 10.604 11.214 -0.2687 -0.1503 -0.3894 6312TIP3 H189835 11.535 10.689 11.259 -0.5759 -0.6823 0.6543 6312TIP3 H289836 11.577 10.621 11.131 -0.2926 1.0288 -0.1889 6313TIP3 OH289837 1.362 1.071 13.155 -0.2950 -0.0777 0.1917 6313TIP3 H189838 1.286 1.079 13.213 0.1694 1.1327 0.6843 6313TIP3 H289839 1.369 1.157 13.113 1.7662 0.4263 1.4190 6314TIP3 OH289840 7.968 7.075 10.676 0.1646 0.1139 -0.8375 6314TIP3 H189841 7.936 7.142 10.616 0.6475 1.1805 0.0541 6314TIP3 H289842 7.891 7.047 10.724 0.1835 1.1255 -0.1821 6315TIP3 OH289843 11.727 11.590 11.181 0.0118 -0.2325 0.0430 6315TIP3 H189844 11.660 11.658 11.175 -2.4005 -2.4677 -0.1140 6315TIP3 H289845 11.743 11.580 11.275 -2.3387 -1.7936 0.3664 6316TIP3 OH289846 6.610 10.097 11.237 -0.2525 -0.3066 -0.3074 6316TIP3 H189847 6.606 10.150 11.317 0.1106 0.6497 -0.9023 6316TIP3 H289848 6.602 10.007 11.267 -0.8434 0.0829 0.7391 6317TIP3 OH289849 3.363 3.074 11.905 -0.6564 0.6053 -0.6185 6317TIP3 H189850 3.360 3.131 11.981 -1.2359 0.9056 -0.8667 6317TIP3 H289851 3.312 2.997 11.930 2.2564 -1.0666 0.7126 6318TIP3 OH289852 10.825 11.198 9.837 0.0566 -0.4991 -0.1786 6318TIP3 H189853 10.744 11.235 9.872 -0.2960 -1.2876 -0.1430 6318TIP3 H289854 10.887 11.272 9.836 -1.5023 0.9357 -3.0758 6319TIP3 OH289855 12.025 6.601 11.081 -0.0974 -0.2209 0.0850 6319TIP3 H189856 12.074 6.683 11.088 0.2758 -0.1870 -2.0680 6319TIP3 H289857 11.953 6.622 11.021 -1.5110 -0.8517 1.4709 6320TIP3 OH289858 8.719 10.231 13.517 -0.0948 0.2502 0.0376 6320TIP3 H189859 8.781 10.288 13.561 -0.9477 2.0175 -0.9537 6320TIP3 H289860 8.747 10.142 13.540 1.4689 1.0411 1.3449 6321TIP3 OH289861 10.767 10.817 11.588 0.1741 0.5397 -0.3007 6321TIP3 H189862 10.804 10.782 11.507 0.5081 0.8068 -0.2658 6321TIP3 H289863 10.679 10.847 11.564 0.1013 0.2010 -0.4600 6322TIP3 OH289864 8.865 11.759 4.179 0.3120 -0.8412 -0.8606 6322TIP3 H189865 8.930 11.793 4.118 1.3812 0.3347 0.8389 6322TIP3 H289866 8.812 11.835 4.202 -0.1322 -1.2818 -0.3917 6323TIP3 OH289867 6.461 2.745 12.720 -0.0765 0.2027 0.3610 6323TIP3 H189868 6.429 2.834 12.705 0.6134 0.3756 -0.1373 6323TIP3 H289869 6.555 2.750 12.703 -0.2034 -0.8718 -0.8192 6324TIP3 OH289870 10.193 8.549 2.414 0.5206 0.3049 -0.3664 6324TIP3 H189871 10.232 8.506 2.490 -0.0791 -0.7305 -0.6279 6324TIP3 H289872 10.209 8.642 2.428 -0.0309 0.1797 1.2787 6325TIP3 OH289873 4.920 7.557 11.381 -0.5436 -0.5510 0.3664 6325TIP3 H189874 5.008 7.587 11.358 0.3326 -2.2984 1.2666 6325TIP3 H289875 4.882 7.531 11.297 -0.7941 1.5401 -0.2328 6326TIP3 OH289876 8.298 11.115 4.207 0.2079 -0.1234 -0.0350 6326TIP3 H189877 8.206 11.090 4.220 0.3583 -0.6536 0.0086 6326TIP3 H289878 8.347 11.035 4.222 0.6824 0.1609 -0.0616 6327TIP3 OH289879 7.799 1.828 11.606 -0.0398 -0.2896 0.2351 6327TIP3 H189880 7.754 1.792 11.529 -0.9209 0.1087 0.5506 6327TIP3 H289881 7.887 1.848 11.575 0.0717 -1.5082 -0.2831 6328TIP3 OH289882 3.710 12.123 2.800 -0.3110 -0.1017 -0.2549 6328TIP3 H189883 3.615 12.119 2.814 -0.3638 0.1530 -0.5214 6328TIP3 H289884 3.725 12.075 2.719 -0.3194 0.5696 -0.6644 6329TIP3 OH289885 6.418 1.344 2.712 0.4068 -0.7910 0.0505 6329TIP3 H189886 6.403 1.394 2.792 -1.8724 -0.9093 -0.2346 6329TIP3 H289887 6.348 1.278 2.711 1.1366 -1.5939 -1.4142 6330TIP3 OH289888 11.177 4.191 4.151 0.0208 -0.6362 -0.8521 6330TIP3 H189889 11.232 4.233 4.217 -0.6304 -1.0061 -0.0599 6330TIP3 H289890 11.235 4.127 4.109 -0.1168 -1.9551 0.8617 6331TIP3 OH289891 8.385 1.175 9.731 -0.0369 -0.5875 0.6089 6331TIP3 H189892 8.431 1.239 9.784 -1.2640 0.2942 0.6489 6331TIP3 H289893 8.420 1.187 9.643 -0.1593 0.0574 0.6426 6332TIP3 OH289894 2.398 5.027 14.693 -0.3170 -0.7983 0.4217 6332TIP3 H189895 2.375 4.967 14.623 1.1351 -1.1888 0.2523 6332TIP3 H289896 2.361 5.111 14.666 -1.2758 -1.3155 0.0586 6333TIP3 OH289897 0.480 7.997 13.928 0.3333 -0.0066 -0.0779 6333TIP3 H189898 0.392 8.007 13.963 1.7351 -0.0905 3.9839 6333TIP3 H289899 0.515 8.086 13.926 0.7511 -0.1698 0.0007 6334TIP3 OH289900 7.070 4.607 2.267 0.1546 -0.4421 -0.0999 6334TIP3 H189901 7.042 4.517 2.285 -0.5378 -0.0603 0.8299 6334TIP3 H289902 6.993 4.650 2.231 0.5423 -0.2728 -0.7347 6335TIP3 OH289903 4.353 0.129 11.129 -0.2555 0.0587 -0.4628 6335TIP3 H189904 4.273 0.080 11.110 -0.6347 0.9035 -1.0936 6335TIP3 H289905 4.379 0.167 11.045 -0.2999 1.4136 0.1006 6336TIP3 OH289906 8.118 7.743 11.491 0.4773 -0.2991 -0.1456 6336TIP3 H189907 8.195 7.785 11.453 1.4814 -1.0623 0.9866 6336TIP3 H289908 8.118 7.655 11.453 2.6109 -1.7686 2.9113 6337TIP3 OH289909 2.222 5.596 12.651 0.1125 0.4357 0.1156 6337TIP3 H189910 2.233 5.575 12.558 0.1026 2.0442 -0.2853 6337TIP3 H289911 2.287 5.665 12.667 0.8136 -0.5176 1.5795 6338TIP3 OH289912 8.697 11.012 14.276 0.3722 0.2492 -0.4226 6338TIP3 H189913 8.692 11.082 14.342 0.9296 -1.0592 1.0564 6338TIP3 H289914 8.790 11.005 14.256 0.5747 -1.3593 0.9152 6339TIP3 OH289915 1.177 0.774 11.020 0.3489 -0.5131 0.1689 6339TIP3 H189916 1.152 0.710 10.953 0.0500 0.1862 -0.4042 6339TIP3 H289917 1.168 0.859 10.976 1.1221 -0.0978 0.7941 6340TIP3 OH289918 0.399 6.827 6.106 0.7419 -0.3261 -0.0071 6340TIP3 H189919 0.334 6.889 6.074 -0.2868 -0.5205 1.6143 6340TIP3 H289920 0.469 6.881 6.142 0.9866 -0.1269 -0.7507 6341TIP3 OH289921 9.446 1.590 3.104 0.8992 -0.2457 -0.1887 6341TIP3 H189922 9.374 1.644 3.139 2.1331 1.0153 0.5174 6341TIP3 H289923 9.402 1.523 3.051 -0.8842 -0.4238 1.3999 6342TIP3 OH289924 11.239 4.411 14.216 0.4327 -0.0882 -0.1411 6342TIP3 H189925 11.332 4.435 14.213 0.1192 1.1048 -1.6331 6342TIP3 H289926 11.230 4.343 14.148 -0.0745 1.0189 -1.2124 6343TIP3 OH289927 4.479 5.426 11.578 0.2489 -0.4710 0.0863 6343TIP3 H189928 4.461 5.461 11.490 -0.4690 1.4478 0.9548 6343TIP3 H289929 4.507 5.335 11.562 -1.9538 -0.8903 -1.9775 6344TIP3 OH289930 4.890 6.178 0.167 0.0840 -0.0107 -0.0416 6344TIP3 H189931 4.923 6.267 0.155 0.6331 -0.2323 -0.2260 6344TIP3 H289932 4.819 6.186 0.230 -0.9786 0.7990 -1.2935 6345TIP3 OH289933 8.047 7.759 5.453 -0.1010 -0.3656 0.0953 6345TIP3 H189934 7.990 7.683 5.467 0.4442 -0.4017 2.4315 6345TIP3 H289935 8.040 7.811 5.533 -0.5646 2.1891 -1.4966 6346TIP3 OH289936 4.842 4.938 2.203 -0.1615 -0.6066 -0.3229 6346TIP3 H189937 4.750 4.956 2.186 0.3290 0.7768 -1.7853 6346TIP3 H289938 4.882 5.025 2.214 0.7139 -1.2177 1.9052 6347TIP3 OH289939 11.850 2.419 4.470 0.2135 -0.3967 0.0530 6347TIP3 H189940 11.852 2.515 4.474 0.8654 -0.3937 -0.3239 6347TIP3 H289941 11.940 2.392 4.483 0.0463 -0.9642 0.0679 6348TIP3 OH289942 7.000 4.994 14.956 0.9190 0.4010 -0.0067 6348TIP3 H189943 6.909 5.009 14.980 0.5056 -2.1214 0.3378 6348TIP3 H289944 7.043 5.079 14.966 -1.3156 1.5757 0.1058 6349TIP3 OH289945 8.623 8.782 2.332 0.0844 -0.1142 -0.1368 6349TIP3 H189946 8.627 8.842 2.407 1.8167 2.7711 -2.3475 6349TIP3 H289947 8.535 8.792 2.298 -1.1496 -2.3711 2.0364 6350TIP3 OH289948 8.617 3.213 1.644 0.5621 1.0218 0.2194 6350TIP3 H189949 8.544 3.194 1.702 0.1055 0.4583 -0.5181 6350TIP3 H289950 8.685 3.249 1.701 0.3876 -0.1739 1.2086 6351TIP3 OH289951 6.680 7.860 5.301 0.1314 0.0652 -0.3455 6351TIP3 H189952 6.680 7.931 5.365 -0.6119 -0.6127 0.4557 6351TIP3 H289953 6.767 7.862 5.262 0.1821 1.2835 -0.2013 6352TIP3 OH289954 3.216 1.836 4.579 -0.2225 -0.4848 0.8173 6352TIP3 H189955 3.187 1.915 4.534 0.0169 0.3585 2.1014 6352TIP3 H289956 3.306 1.822 4.549 -0.3826 -0.4812 0.3268 6353TIP3 OH289957 0.776 8.258 13.367 0.8522 0.1269 0.7712 6353TIP3 H189958 0.758 8.183 13.312 1.6612 0.7360 -0.3659 6353TIP3 H289959 0.693 8.276 13.412 0.7587 -1.6772 1.4012 6354TIP3 OH289960 4.287 1.152 12.248 -0.0006 -0.2989 0.0027 6354TIP3 H189961 4.272 1.207 12.171 1.2470 1.1953 0.7819 6354TIP3 H289962 4.247 1.200 12.320 -0.7525 -1.4628 0.3907 6355TIP3 OH289963 7.265 2.683 2.319 0.1865 0.3109 -0.3536 6355TIP3 H189964 7.272 2.606 2.262 -0.5986 0.5561 -0.8041 6355TIP3 H289965 7.312 2.752 2.272 1.8702 -0.1633 0.5830 6356TIP3 OH289966 11.602 1.010 14.982 -0.1687 0.9306 0.0093 6356TIP3 H189967 11.639 0.930 15.019 -1.1932 -0.3022 -1.5337 6356TIP3 H289968 11.678 1.064 14.959 0.5749 -0.2637 -0.3698 6357TIP3 OH289969 9.890 7.799 13.311 0.4195 0.2085 0.1707 6357TIP3 H189970 9.937 7.727 13.270 -1.3703 -0.7666 -0.2804 6357TIP3 H289971 9.848 7.845 13.239 0.3383 0.8115 0.5904 6358TIP3 OH289972 0.251 1.988 5.623 -0.2284 0.1941 -0.2200 6358TIP3 H189973 0.191 1.917 5.645 1.8280 -1.3119 0.9696 6358TIP3 H289974 0.278 2.024 5.708 0.9732 0.3940 -0.6638 6359TIP3 OH289975 6.957 0.836 10.898 -0.0822 -0.1068 0.0704 6359TIP3 H189976 7.051 0.827 10.884 -0.1043 1.5053 -1.5676 6359TIP3 H289977 6.950 0.894 10.974 0.2371 -0.1913 0.1666 6360TIP3 OH289978 6.889 3.532 2.748 0.1019 -0.4052 0.4827 6360TIP3 H189979 6.825 3.525 2.819 -0.4166 -1.2598 -0.0415 6360TIP3 H289980 6.913 3.441 2.728 1.0700 -0.1229 0.2997 6361TIP3 OH289981 8.376 7.883 9.779 0.1204 0.3971 0.0595 6361TIP3 H189982 8.318 7.807 9.787 0.9085 -0.1654 0.6698 6361TIP3 H289983 8.337 7.936 9.710 0.8979 -1.8258 -2.2628 6362TIP3 OH289984 8.999 1.354 0.952 0.2176 -0.3128 -0.8619 6362TIP3 H189985 8.970 1.295 1.021 -0.3289 0.7380 -0.1664 6362TIP3 H289986 9.094 1.360 0.963 0.0985 0.0750 -0.0048 6363TIP3 OH289987 7.784 2.992 11.310 -0.0276 -0.3527 -0.1715 6363TIP3 H189988 7.786 3.076 11.356 0.0591 -0.8851 0.8180 6363TIP3 H289989 7.787 2.926 11.379 -0.6266 -1.1814 -0.9017 6364TIP3 OH289990 4.660 4.220 2.696 -0.3368 -0.5634 -0.2999 6364TIP3 H189991 4.739 4.228 2.750 -0.5278 -0.7524 0.0066 6364TIP3 H289992 4.625 4.309 2.691 -1.7149 -0.9134 1.9866 6365TIP3 OH289993 5.908 5.257 11.256 0.1016 -0.4614 0.0940 6365TIP3 H189994 5.831 5.218 11.298 -0.0676 -0.5830 -0.3251 6365TIP3 H289995 5.874 5.298 11.177 0.3665 0.0681 0.2534 6366TIP3 OH289996 9.996 1.024 0.230 0.0883 0.6547 0.1400 6366TIP3 H189997 10.091 1.035 0.221 0.1151 0.4114 0.1264 6366TIP3 H289998 9.986 0.948 0.287 -0.1082 -0.1137 -0.9139 6367TIP3 OH289999 8.563 1.693 3.737 0.5439 -0.3671 0.3537 6367TIP3 H190000 8.511 1.613 3.735 0.7165 -0.4699 -1.2937 6367TIP3 H290001 8.612 1.692 3.655 1.5008 0.8086 0.8862 6368TIP3 OH290002 5.166 8.256 15.177 0.3718 -0.7566 0.4927 6368TIP3 H190003 5.190 8.254 15.084 -0.8668 -0.7630 0.1557 6368TIP3 H290004 5.223 8.323 15.215 -0.3370 0.5374 -0.6514 6369TIP3 OH290005 10.278 9.964 14.497 -0.8983 -0.4366 -0.1130 6369TIP3 H190006 10.249 10.004 14.414 -0.6054 0.6489 0.2861 6369TIP3 H290007 10.366 9.933 14.478 -0.7849 -0.0826 -0.1798 6370TIP3 OH290008 10.318 2.431 5.939 -0.9516 0.1469 -0.5571 6370TIP3 H190009 10.331 2.442 6.033 -0.0820 1.0540 -0.7731 6370TIP3 H290010 10.315 2.336 5.927 2.1931 -0.1236 -0.0088 6371TIP3 OH290011 2.901 0.923 2.073 0.9714 0.3871 -0.5795 6371TIP3 H190012 2.852 1.003 2.055 1.6395 1.1953 1.0882 6371TIP3 H290013 2.835 0.862 2.106 0.6948 0.6915 -0.5629 6372TIP3 OH290014 5.876 9.123 1.266 0.6211 0.8230 0.0664 6372TIP3 H190015 5.954 9.071 1.250 -0.6987 -0.8772 -1.3492 6372TIP3 H290016 5.898 9.180 1.340 2.9996 0.0904 -0.0201 6373TIP3 OH290017 8.052 3.246 2.269 0.3472 -0.3256 -0.0903 6373TIP3 H190018 8.053 3.241 2.364 1.8115 -0.3209 -0.0734 6373TIP3 H290019 8.011 3.330 2.249 2.3680 0.9166 0.6697 6374TIP3 OH290020 6.887 9.912 14.801 0.3630 -0.1272 0.2629 6374TIP3 H190021 6.898 9.876 14.889 -1.9950 -2.9357 -0.4195 6374TIP3 H290022 6.956 9.870 14.750 0.0567 -0.6705 0.2780 6375TIP3 OH290023 1.726 5.558 12.027 0.1180 -0.5679 -0.4435 6375TIP3 H190024 1.794 5.577 12.093 2.0216 0.1756 -2.4855 6375TIP3 H290025 1.659 5.510 12.075 1.8764 -0.9512 1.8133 6376TIP3 OH290026 5.552 4.124 13.764 -0.3499 -0.1221 -0.1820 6376TIP3 H190027 5.502 4.162 13.836 0.7960 -0.9092 1.0784 6376TIP3 H290028 5.500 4.050 13.735 -0.2863 -0.4785 0.6032 6377TIP3 OH290029 3.959 10.323 6.349 -0.7342 0.6154 -0.7869 6377TIP3 H190030 3.997 10.261 6.412 -1.2649 1.3946 0.3259 6377TIP3 H290031 3.866 10.328 6.374 -0.8029 1.4523 -1.1960 6378TIP3 OH290032 0.696 2.571 0.756 -0.0747 -0.1903 -0.0391 6378TIP3 H190033 0.780 2.573 0.710 0.2124 1.0636 0.4825 6378TIP3 H290034 0.635 2.613 0.695 0.0020 0.1974 0.1449 6379TIP3 OH290035 1.694 10.425 11.569 0.1115 0.7302 -0.7062 6379TIP3 H190036 1.633 10.477 11.622 -0.4508 0.0324 -0.6565 6379TIP3 H290037 1.706 10.344 11.618 1.8920 1.2403 -0.2123 6380TIP3 OH290038 7.888 11.423 3.778 0.1856 0.3126 -0.3005 6380TIP3 H190039 7.942 11.497 3.805 1.6231 -0.2488 -1.4623 6380TIP3 H290040 7.802 11.461 3.758 -0.6727 0.9176 3.7276 6381TIP3 OH290041 2.313 5.817 15.213 -0.8363 0.1999 0.3259 6381TIP3 H190042 2.261 5.779 15.284 -0.1747 -2.1352 -0.3642 6381TIP3 H290043 2.359 5.890 15.254 -2.6464 0.7263 1.5659 6382TIP3 OH290044 6.569 0.392 14.602 0.5934 0.2135 0.2129 6382TIP3 H190045 6.539 0.345 14.680 -0.9065 -0.8291 -0.9319 6382TIP3 H290046 6.564 0.484 14.627 -1.1348 -0.0392 0.9700 6383TIP3 OH290047 4.762 8.337 5.604 -0.1522 -0.7646 0.0391 6383TIP3 H190048 4.698 8.288 5.656 -1.7559 2.3620 1.2353 6383TIP3 H290049 4.725 8.339 5.516 -1.1649 0.0847 0.4755 6384TIP3 OH290050 10.995 8.605 1.835 -0.2363 -0.6255 -0.2453 6384TIP3 H190051 10.971 8.546 1.907 0.9740 -0.3813 0.3845 6384TIP3 H290052 11.089 8.621 1.847 -0.7393 2.5535 0.4770 6385TIP3 OH290053 12.070 11.232 15.195 -0.6646 -0.4541 0.2129 6385TIP3 H190054 0.011 11.249 15.263 -1.1621 -1.1530 0.8876 6385TIP3 H290055 12.117 11.241 15.113 0.8767 -3.0359 0.6951 6386TIP3 OH290056 10.212 8.032 13.074 -0.0172 -0.1794 0.3716 6386TIP3 H190057 10.214 8.124 13.049 1.6154 -0.3999 -0.4279 6386TIP3 H290058 10.248 8.030 13.163 -0.3874 -0.0186 0.5271 6387TIP3 OH290059 8.173 8.746 2.727 0.4584 -0.2965 -0.3594 6387TIP3 H190060 8.176 8.653 2.749 -1.1208 -0.5105 -0.9420 6387TIP3 H290061 8.171 8.791 2.811 0.8909 -0.7986 -0.0787 6388TIP3 OH290062 8.412 6.104 2.195 0.0971 0.3292 0.4519 6388TIP3 H190063 8.381 6.162 2.265 0.8367 2.3950 -0.8315 6388TIP3 H290064 8.338 6.096 2.135 -0.2698 -0.7808 1.0207 6389TIP3 OH290065 10.692 0.756 11.422 -0.3610 0.6718 0.2063 6389TIP3 H190066 10.756 0.822 11.448 0.1248 -0.3011 1.5294 6389TIP3 H290067 10.716 0.677 11.470 -0.6879 -0.6279 -1.6318 6390TIP3 OH290068 4.548 11.700 6.032 -0.0003 -0.1756 0.0805 6390TIP3 H190069 4.553 11.619 6.083 1.0565 1.2506 2.4283 6390TIP3 H290070 4.536 11.769 6.098 -0.0255 1.6680 -1.7552 6391TIP3 OH290071 3.892 7.538 11.263 -0.0637 -0.0960 0.2274 6391TIP3 H190072 3.837 7.460 11.268 -2.4422 1.5604 3.4656 6391TIP3 H290073 3.830 7.610 11.244 1.3460 1.5251 1.4617 6392TIP3 OH290074 5.059 6.487 11.270 -0.0656 0.2210 0.0750 6392TIP3 H190075 5.027 6.526 11.352 -0.0982 1.8724 -0.6901 6392TIP3 H290076 5.154 6.481 11.282 -0.0175 0.8921 0.0677 6393TIP3 OH290077 7.801 2.658 14.454 -1.0756 0.7301 -0.6241 6393TIP3 H190078 7.714 2.616 14.454 -0.3016 -1.0932 -2.5016 6393TIP3 H290079 7.784 2.748 14.481 -3.7174 0.7028 -1.8148 6394TIP3 OH290080 8.952 10.943 1.576 -0.2774 0.7892 0.2122 6394TIP3 H190081 8.934 10.964 1.484 3.5625 2.6651 -0.3149 6394TIP3 H290082 8.962 11.028 1.618 1.6703 -0.0167 1.4856 6395TIP3 OH290083 4.309 5.543 14.901 0.0965 0.1590 -0.6313 6395TIP3 H190084 4.270 5.544 14.814 0.4238 -0.6665 -0.7937 6395TIP3 H290085 4.303 5.634 14.930 -3.2301 -0.1068 -0.0433 6396TIP3 OH290086 2.545 11.355 13.124 -0.2074 0.3180 -0.2575 6396TIP3 H190087 2.457 11.334 13.093 -0.8055 1.7083 0.3653 6396TIP3 H290088 2.530 11.404 13.205 1.1862 -0.2388 0.3657 6397TIP3 OH290089 2.301 7.522 4.086 0.6241 0.0836 0.2635 6397TIP3 H190090 2.385 7.560 4.059 1.4175 -0.4956 1.8116 6397TIP3 H290091 2.241 7.544 4.014 1.8263 1.4331 -0.3839 6398TIP3 OH290092 4.124 2.393 1.422 -0.1464 -0.0394 -0.4486 6398TIP3 H190093 4.087 2.375 1.509 -0.6842 -0.4472 -0.7592 6398TIP3 H290094 4.177 2.472 1.435 -1.2993 0.6985 -0.0339 6399TIP3 OH290095 6.140 5.518 4.281 -0.3404 -0.3779 0.1940 6399TIP3 H190096 6.136 5.550 4.191 -1.0362 -1.5934 -0.2345 6399TIP3 H290097 6.229 5.485 4.292 -0.2634 -0.2554 -0.0643 6400TIP3 OH290098 0.253 10.374 3.682 -0.0986 -0.0028 0.4206 6400TIP3 H190099 0.296 10.450 3.721 2.7622 -2.1918 1.9689 6400TIP3 H290100 0.211 10.407 3.603 1.5270 3.0579 0.6979 6401TIP3 OH290101 2.948 10.407 13.721 0.0219 0.1082 -0.3897 6401TIP3 H190102 2.963 10.498 13.698 0.6811 -0.1493 -1.0548 6401TIP3 H290103 2.882 10.377 13.658 0.2826 -0.0441 -0.5914 6402TIP3 OH290104 5.396 4.583 11.862 -0.4505 0.3328 -0.7581 6402TIP3 H190105 5.417 4.676 11.849 -0.0977 0.6531 1.6820 6402TIP3 H290106 5.301 4.579 11.852 -0.6809 1.3054 0.7294 6403TIP3 OH290107 10.944 7.825 9.820 0.8423 0.1449 -0.1618 6403TIP3 H190108 11.014 7.853 9.761 -0.4546 0.0532 -1.8225 6403TIP3 H290109 10.864 7.862 9.782 -0.0240 0.4382 1.7937 6404TIP3 OH290110 2.249 8.248 2.832 -0.2530 -0.5496 -0.0747 6404TIP3 H190111 2.339 8.268 2.859 0.3105 -1.6107 -1.0866 6404TIP3 H290112 2.198 8.323 2.863 0.9180 -0.0699 0.7929 6405TIP3 OH290113 11.774 1.248 3.909 -0.0833 -0.3230 -0.7536 6405TIP3 H190114 11.739 1.160 3.923 -0.6325 0.0171 0.0627 6405TIP3 H290115 11.858 1.247 3.954 0.0109 -0.4899 -0.9286 6406TIP3 OH290116 1.509 9.327 10.555 -0.2917 0.0381 0.0333 6406TIP3 H190117 1.574 9.295 10.493 0.1183 0.7004 0.1125 6406TIP3 H290118 1.441 9.259 10.556 0.3179 -0.5868 -0.1709 6407TIP3 OH290119 2.886 10.829 10.303 -0.3416 0.1095 0.4879 6407TIP3 H190120 2.947 10.871 10.241 0.0061 -2.0714 -0.7366 6407TIP3 H290121 2.812 10.802 10.249 -2.0634 1.8949 1.8122 6408TIP3 OH290122 4.563 11.546 12.534 -0.2809 -0.1835 0.0128 6408TIP3 H190123 4.503 11.515 12.466 -0.9185 -0.9755 0.9105 6408TIP3 H290124 4.517 11.620 12.574 -0.4677 -0.5104 0.4073 6409TIP3 OH290125 9.133 6.589 4.355 -0.3846 -0.2662 0.4332 6409TIP3 H190126 9.152 6.682 4.365 -0.4748 -0.1887 -0.1186 6409TIP3 H290127 9.218 6.546 4.357 -0.2009 -0.0108 -1.0350 6410TIP3 OH290128 8.324 4.522 4.679 0.5999 0.3114 -0.0246 6410TIP3 H190129 8.296 4.431 4.669 -0.6164 0.7316 -0.6439 6410TIP3 H290130 8.409 4.526 4.634 0.0149 -0.2031 -1.2210 6411TIP3 OH290131 10.596 2.487 13.378 0.1709 -0.1531 0.3272 6411TIP3 H190132 10.611 2.533 13.461 0.1740 -0.7325 0.6624 6411TIP3 H290133 10.536 2.415 13.402 0.0319 -0.2189 -0.2088 6412TIP3 OH290134 6.934 0.187 11.520 -0.3461 0.0212 -0.1961 6412TIP3 H190135 6.873 0.260 11.516 -1.1771 -0.6900 -0.9796 6412TIP3 H290136 7.002 0.216 11.581 0.2762 2.1306 -1.7521 6413TIP3 OH290137 9.892 0.346 3.948 0.0770 0.5296 -0.0859 6413TIP3 H190138 9.982 0.313 3.954 -0.5494 -1.3418 -0.1245 6413TIP3 H290139 9.874 0.349 3.854 0.4013 1.9054 -0.1307 6414TIP3 OH290140 6.064 11.541 14.932 1.0531 0.0912 -0.0820 6414TIP3 H190141 6.155 11.529 14.908 0.0923 -2.3574 -3.2354 6414TIP3 H290142 6.019 11.559 14.850 -1.4733 -0.2098 1.1303 6415TIP3 OH290143 2.069 1.291 11.139 0.8569 0.2426 0.3226 6415TIP3 H190144 2.070 1.278 11.234 1.0837 0.1285 0.3048 6415TIP3 H290145 2.161 1.296 11.114 0.8134 -0.2789 0.0348 6416TIP3 OH290146 7.329 7.026 12.113 -0.3875 -0.1698 -0.0135 6416TIP3 H190147 7.415 7.054 12.142 -0.3655 0.2639 -0.4968 6416TIP3 H290148 7.296 6.972 12.185 0.7706 -1.3336 -0.3146 6417TIP3 OH290149 9.745 1.151 14.722 0.6031 0.0477 0.0163 6417TIP3 H190150 9.717 1.182 14.635 0.9517 -0.4390 -0.2744 6417TIP3 H290151 9.806 1.217 14.753 -0.5861 0.9595 0.5161 6418TIP3 OH290152 11.864 5.406 4.163 0.3011 0.2779 0.2770 6418TIP3 H190153 11.924 5.477 4.140 2.2792 -1.0369 1.0600 6418TIP3 H290154 11.794 5.411 4.099 0.4570 2.8139 0.2276 6419TIP3 OH290155 10.720 1.527 9.980 -0.1254 0.5934 0.0080 6419TIP3 H190156 10.625 1.531 9.969 -0.2271 -2.3980 -1.1311 6419TIP3 H290157 10.750 1.617 9.962 -2.7702 1.9817 1.8557 6420TIP3 OH290158 0.122 2.889 13.996 0.8761 0.0514 -0.2739 6420TIP3 H190159 0.097 2.880 14.088 -2.0250 0.6453 -0.9112 6420TIP3 H290160 0.157 2.978 13.989 2.1566 -0.3815 0.4405 6421TIP3 OH290161 0.262 10.562 1.656 -0.4069 -0.1484 0.0594 6421TIP3 H190162 0.321 10.579 1.729 -1.3803 1.1805 0.5849 6421TIP3 H290163 0.291 10.623 1.588 -1.2413 0.6495 0.3887 6422TIP3 OH290164 1.312 5.398 12.592 -0.5738 -0.1392 -0.0883 6422TIP3 H190165 1.222 5.369 12.609 -0.8096 1.0972 0.9463 6422TIP3 H290166 1.311 5.427 12.501 -0.7738 -1.6482 -0.6048 6423TIP3 OH290167 2.035 1.272 11.421 -0.4551 -0.6025 -0.0186 6423TIP3 H190168 2.021 1.252 11.513 1.7723 -0.2305 0.4575 6423TIP3 H290169 2.130 1.282 11.413 -0.7724 1.7739 -1.8459 6424TIP3 OH290170 5.318 3.356 10.380 0.1196 0.5380 0.1151 6424TIP3 H190171 5.318 3.322 10.470 2.1442 -1.4514 -0.5135 6424TIP3 H290172 5.229 3.389 10.366 -1.5962 -2.9119 1.5374 6425TIP3 OH290173 2.808 7.947 4.243 -0.0568 0.2842 0.4179 6425TIP3 H190174 2.726 7.897 4.244 0.6037 -0.9524 3.0458 6425TIP3 H290175 2.868 7.894 4.191 -0.3160 0.0536 0.3512 6426TIP3 OH290176 8.430 4.366 14.181 0.5333 0.1252 0.4820 6426TIP3 H190177 8.497 4.301 14.163 -0.7108 -0.6200 -1.9915 6426TIP3 H290178 8.378 4.328 14.252 -0.3044 -1.7959 -1.0503 6427TIP3 OH290179 10.759 9.414 12.515 0.8296 -0.3580 -0.6009 6427TIP3 H190180 10.672 9.381 12.539 0.0042 0.3461 -2.3837 6427TIP3 H290181 10.745 9.507 12.498 1.8555 -0.3035 -1.2377 6428TIP3 OH290182 6.094 2.350 11.488 0.5135 -0.6737 -0.5655 6428TIP3 H190183 6.116 2.308 11.571 0.4993 -1.1148 -0.7835 6428TIP3 H290184 6.175 2.394 11.461 0.8408 -1.4340 -0.8538 6429TIP3 OH290185 11.467 8.739 1.351 -0.1225 0.4106 -0.0727 6429TIP3 H190186 11.406 8.677 1.392 -0.6936 1.2155 0.3323 6429TIP3 H290187 11.551 8.719 1.392 -0.7584 1.4934 1.9239 6430TIP3 OH290188 4.122 6.707 0.213 -0.4505 0.2922 0.0581 6430TIP3 H190189 4.092 6.796 0.192 -2.0852 -0.1709 0.3052 6430TIP3 H290190 4.178 6.719 0.290 0.8790 1.3151 -1.0386 6431TIP3 OH290191 3.645 6.162 10.423 0.3418 0.0640 -0.0611 6431TIP3 H190192 3.656 6.253 10.450 0.0198 -0.3568 1.6065 6431TIP3 H290193 3.733 6.135 10.395 0.3627 0.9715 -0.9473 6432TIP3 OH290194 7.111 4.962 4.685 0.5360 -0.1887 -0.1852 6432TIP3 H190195 7.187 4.915 4.652 1.0606 -0.0291 0.7552 6432TIP3 H290196 7.044 4.895 4.699 1.0907 -0.5837 0.6223 6433TIP3 OH290197 8.954 11.918 0.555 -0.1791 0.2433 -0.0754 6433TIP3 H190198 8.932 11.992 0.499 -0.3799 0.7943 0.7006 6433TIP3 H290199 8.919 11.943 0.641 1.2994 0.0417 0.6180 6434TIP3 OH290200 4.351 2.541 2.530 -0.2366 -0.1138 0.0910 6434TIP3 H190201 4.369 2.541 2.624 -0.8058 -0.9378 0.2126 6434TIP3 H290202 4.290 2.615 2.518 1.1340 1.0609 0.0743 6435TIP3 OH290203 4.829 7.495 15.107 -0.4428 0.3512 -0.0382 6435TIP3 H190204 4.825 7.505 15.202 0.5356 0.2955 0.0187 6435TIP3 H290205 4.760 7.432 15.087 0.6060 -1.1645 0.8877 6436TIP3 OH290206 10.187 6.267 12.714 0.7279 -0.3985 -0.5885 6436TIP3 H190207 10.134 6.341 12.683 0.9502 -0.7265 -1.7626 6436TIP3 H290208 10.126 6.193 12.716 0.7792 -0.4384 -0.4935 6437TIP3 OH290209 2.260 11.033 10.577 0.7664 0.0736 -0.1785 6437TIP3 H190210 2.244 11.104 10.639 1.1711 -0.4080 0.5007 6437TIP3 H290211 2.251 10.953 10.630 0.3102 -0.3839 -0.9238 6438TIP3 OH290212 2.906 3.213 13.809 -0.0047 -0.1416 -0.4785 6438TIP3 H190213 2.861 3.293 13.835 -0.2716 -0.0425 -1.2072 6438TIP3 H290214 2.995 3.224 13.841 -0.7805 -0.9446 2.2450 6439TIP3 OH290215 1.577 1.368 1.672 -0.2576 0.0410 0.1355 6439TIP3 H190216 1.668 1.386 1.693 0.2469 -2.0069 -0.1379 6439TIP3 H290217 1.531 1.450 1.693 1.4750 0.8056 1.1434 6440TIP3 OH290218 5.708 4.830 11.187 0.0729 -0.4235 -0.1240 6440TIP3 H190219 5.794 4.809 11.222 0.5930 1.3688 -0.2176 6440TIP3 H290220 5.716 4.920 11.154 -2.5322 0.8678 2.3081 6441TIP3 OH290221 5.353 2.665 9.650 -0.4750 0.5991 0.6474 6441TIP3 H190222 5.398 2.585 9.677 -0.3647 -0.0021 -1.1816 6441TIP3 H290223 5.401 2.695 9.573 -2.7432 0.3208 -0.9635 6442TIP3 OH290224 11.473 1.463 14.908 0.0144 -0.2617 0.1055 6442TIP3 H190225 11.516 1.380 14.928 -0.2513 -0.6167 -0.7626 6442TIP3 H290226 11.494 1.519 14.983 3.6256 0.2362 -1.0923 6443TIP3 OH290227 1.209 4.440 15.036 0.2476 0.1007 0.0904 6443TIP3 H190228 1.263 4.518 15.038 -1.2609 1.3525 -2.4279 6443TIP3 H290229 1.252 4.378 15.095 2.4539 2.1923 0.7968 6444TIP3 OH290230 10.482 11.281 0.334 -0.1541 -0.3799 0.2063 6444TIP3 H190231 10.489 11.296 0.429 -2.5042 1.5043 0.1944 6444TIP3 H290232 10.475 11.186 0.325 0.6196 -0.6386 1.8505 6445TIP3 OH290233 11.256 2.097 3.210 -0.3159 -0.3360 -0.2666 6445TIP3 H190234 11.169 2.128 3.185 -0.1302 0.5949 0.1801 6445TIP3 H290235 11.304 2.092 3.128 -0.6622 -0.4429 -0.4681 6446TIP3 OH290236 6.445 10.323 2.063 -0.9846 -0.4120 -0.2041 6446TIP3 H190237 6.430 10.357 1.975 -0.0928 0.5357 -0.0231 6446TIP3 H290238 6.536 10.347 2.082 -1.1758 -0.5705 0.9847 6447TIP3 OH290239 11.766 0.190 11.345 -0.0900 -0.0761 -0.5220 6447TIP3 H190240 11.823 0.264 11.362 -1.0570 0.6149 -0.1966 6447TIP3 H290241 11.825 0.117 11.328 0.8758 0.7094 -0.5949 6448TIP3 OH290242 8.426 2.719 9.296 -0.1194 -0.6002 0.0906 6448TIP3 H190243 8.337 2.693 9.318 0.2364 -1.0105 1.1263 6448TIP3 H290244 8.432 2.811 9.323 -0.1115 -0.6870 0.3821 6449TIP3 OH290245 8.545 7.659 12.588 -0.2649 -0.6127 -0.5514 6449TIP3 H190246 8.582 7.603 12.519 -2.4380 0.8832 -3.1404 6449TIP3 H290247 8.463 7.616 12.612 -1.4859 0.8217 -1.8928 6450TIP3 OH290248 9.127 0.909 14.227 0.3791 -0.4638 -0.6110 6450TIP3 H190249 9.169 0.876 14.149 1.5798 0.3111 -0.3128 6450TIP3 H290250 9.190 0.894 14.297 -0.7258 -1.2697 0.2641 6451TIP3 OH290251 2.320 10.558 3.184 -0.4953 -0.1344 0.3068 6451TIP3 H190252 2.368 10.553 3.101 0.1913 -1.8211 0.7569 6451TIP3 H290253 2.387 10.583 3.248 -1.2092 2.0975 0.2548 6452TIP3 OH290254 10.093 5.456 13.228 0.4525 0.3837 0.3328 6452TIP3 H190255 10.076 5.545 13.198 -0.1512 -0.7069 -2.9407 6452TIP3 H290256 10.175 5.431 13.186 1.2080 -0.3147 2.0899 6453TIP3 OH290257 6.548 8.367 12.916 0.2991 -0.2366 0.0077 6453TIP3 H190258 6.484 8.435 12.896 -1.0960 -0.5667 2.9424 6453TIP3 H290259 6.510 8.287 12.882 0.9561 0.0586 -1.5336 6454TIP3 OH290260 0.141 9.473 0.716 -0.7310 -0.7781 0.4944 6454TIP3 H190261 0.220 9.515 0.681 -1.0419 -0.9186 -0.4025 6454TIP3 H290262 0.174 9.408 0.777 -0.1948 -0.0829 0.9707 6455TIP3 OH290263 4.965 10.776 11.959 0.0528 -0.2867 -0.2108 6455TIP3 H190264 4.966 10.863 11.920 0.3068 0.1329 0.6868 6455TIP3 H290265 4.883 10.737 11.930 0.1672 0.0549 -1.0246 6456TIP3 OH290266 10.686 5.002 12.551 0.4474 -0.3100 0.0668 6456TIP3 H190267 10.772 4.959 12.550 0.1866 -0.8911 -1.8340 6456TIP3 H290268 10.701 5.086 12.593 1.7999 -0.6968 0.3963 6457TIP3 OH290269 9.704 11.883 11.333 0.4201 -0.0669 0.4664 6457TIP3 H190270 9.764 11.953 11.305 0.5204 -0.5815 -0.6500 6457TIP3 H290271 9.622 11.901 11.286 0.5696 -0.9033 -0.1475 6458TIP3 OH290272 9.367 0.742 12.761 -0.0754 0.1595 -0.1107 6458TIP3 H190273 9.285 0.771 12.721 -0.1743 -0.4793 -0.3849 6458TIP3 H290274 9.432 0.806 12.731 -0.4274 0.5408 -0.0720 6459TIP3 OH290275 12.013 4.688 13.406 0.0704 0.2233 0.5688 6459TIP3 H190276 12.009 4.598 13.376 -0.3334 0.0207 1.2035 6459TIP3 H290277 12.089 4.726 13.361 -1.4866 0.4672 -2.0141 6460TIP3 OH290278 7.960 10.723 15.300 -0.1551 0.2155 -0.4334 6460TIP3 H190279 7.864 10.726 15.306 -0.0634 2.3692 2.6395 6460TIP3 H290280 7.985 10.642 15.344 -0.5329 -0.0162 -0.6414 6461TIP3 OH290281 3.945 8.002 1.589 -0.4627 -0.0429 0.0634 6461TIP3 H190282 3.904 8.062 1.652 -1.5550 1.1271 -1.6682 6461TIP3 H290283 3.995 8.058 1.530 2.0304 -1.2820 0.8856 6462TIP3 OH290284 11.049 7.940 11.771 -0.4958 -0.1503 -0.6835 6462TIP3 H190285 11.024 7.854 11.738 -1.3669 0.9298 -3.0769 6462TIP3 H290286 11.020 7.940 11.862 -2.5383 -1.6057 -1.2515 6463TIP3 OH290287 9.074 4.119 2.991 0.0944 0.3510 0.1321 6463TIP3 H190288 9.140 4.080 3.048 0.2200 -0.9278 -0.8601 6463TIP3 H290289 9.008 4.051 2.981 0.3589 0.3383 -1.7205 6464TIP3 OH290290 11.542 1.122 0.885 -0.6973 -0.1789 -0.0375 6464TIP3 H190291 11.614 1.084 0.935 -0.7885 -0.4179 -0.0894 6464TIP3 H290292 11.568 1.214 0.873 0.7710 -0.7794 -2.1476 6465TIP3 OH290293 8.299 10.187 15.443 -0.3761 0.3388 0.3598 6465TIP3 H190294 8.312 10.274 15.405 -0.3359 0.3258 0.3430 6465TIP3 H290295 8.276 10.204 0.073 -0.5847 0.3735 0.3005 6466TIP3 OH290296 10.495 5.068 14.887 0.8031 -0.6111 -0.5113 6466TIP3 H190297 10.561 5.017 14.934 0.2346 -0.2655 0.6970 6466TIP3 H290298 10.508 5.046 14.795 2.4686 -0.7010 -0.2793 6467TIP3 OH290299 8.559 3.001 3.515 0.1258 0.0326 0.4728 6467TIP3 H190300 8.594 3.062 3.580 1.7847 -0.1646 -0.1868 6467TIP3 H290301 8.464 3.013 3.519 0.1773 0.1881 2.7598 6468TIP3 OH290302 11.757 0.237 15.274 0.0248 -0.4121 0.2488 6468TIP3 H190303 11.750 0.155 15.225 0.1642 -1.2596 1.5861 6468TIP3 H290304 11.837 0.228 15.325 -1.2079 -0.5470 2.2984 6469TIP3 OH290305 8.736 7.665 10.499 0.3539 0.7082 -0.5147 6469TIP3 H190306 8.719 7.656 10.593 0.6045 -1.4055 -0.6371 6469TIP3 H290307 8.827 7.695 10.495 1.1810 -1.5811 -0.0801 6470TIP3 OH290308 4.289 0.189 4.542 0.0867 -0.3786 0.3196 6470TIP3 H190309 4.351 0.224 4.478 0.0735 -0.2317 0.3862 6470TIP3 H290310 4.266 0.103 4.508 -1.6900 0.5838 -1.1038 6471TIP3 OH290311 10.717 5.020 1.045 0.5794 -0.1462 -0.7179 6471TIP3 H190312 10.644 4.968 1.078 1.5240 0.2300 2.2697 6471TIP3 H290313 10.689 5.111 1.056 0.5497 -0.0039 -1.9237 6472TIP3 OH290314 0.968 3.205 5.417 0.0701 0.0006 0.4061 6472TIP3 H190315 0.947 3.202 5.324 1.0615 1.5869 0.0984 6472TIP3 H290316 0.911 3.138 5.457 -1.4657 0.3314 -1.1156 6473TIP3 OH290317 0.141 5.286 0.820 -0.4131 0.3158 0.4415 6473TIP3 H190318 0.149 5.320 0.731 -2.9941 0.9883 0.3847 6473TIP3 H290319 0.151 5.363 0.876 0.3561 0.0299 0.7103 6474TIP3 OH290320 8.803 4.143 9.939 0.4716 -0.1657 0.1672 6474TIP3 H190321 8.737 4.199 9.898 2.8894 1.7405 -1.4559 6474TIP3 H290322 8.753 4.084 9.995 -2.4588 2.1414 0.2503 6475TIP3 OH290323 11.093 6.640 5.029 0.0770 0.4336 -0.4941 6475TIP3 H190324 11.142 6.720 5.047 1.2166 -0.2498 -0.4989 6475TIP3 H290325 11.037 6.663 4.955 0.0727 1.3504 -0.2198 6476TIP3 OH290326 3.017 4.520 15.375 0.3004 -0.3161 -0.5537 6476TIP3 H190327 2.979 4.436 15.403 2.1407 -0.9561 0.1553 6476TIP3 H290328 2.967 4.543 15.297 -0.5969 -1.8180 -0.4712 6477TIP3 OH290329 4.971 11.858 12.645 -0.6487 0.1017 -0.3825 6477TIP3 H190330 4.960 11.791 12.577 -1.3159 0.7527 -0.9314 6477TIP3 H290331 4.916 11.931 12.616 -0.0193 0.8465 0.2675 6478TIP3 OH290332 9.594 7.039 4.930 -0.1245 -1.1479 0.3968 6478TIP3 H190333 9.604 6.945 4.944 0.6699 -1.4359 -1.7464 6478TIP3 H290334 9.567 7.047 4.838 2.1164 0.7748 -0.2119 6479TIP3 OH290335 10.695 8.770 11.766 -0.0979 -0.5046 -0.2830 6479TIP3 H190336 10.778 8.737 11.800 -0.5013 -0.0801 1.2017 6479TIP3 H290337 10.637 8.773 11.843 -1.5478 -0.9598 -1.3025 6480TIP3 OH290338 2.880 4.768 1.161 -0.0872 0.6064 -0.3271 6480TIP3 H190339 2.893 4.673 1.154 -0.1474 0.3578 1.9911 6480TIP3 H290340 2.786 4.780 1.160 -0.2210 0.2794 2.0729 6481TIP3 OH290341 0.529 4.405 2.694 -0.3156 0.1124 -0.4605 6481TIP3 H190342 0.477 4.377 2.769 0.7171 1.6347 0.9002 6481TIP3 H290343 0.618 4.376 2.715 -0.1487 -0.1801 -1.5219 6482TIP3 OH290344 4.474 7.737 0.645 0.2994 0.2437 -0.4193 6482TIP3 H190345 4.401 7.752 0.585 -1.0132 -1.2541 0.6969 6482TIP3 H290346 4.446 7.778 0.727 0.6087 -0.4956 0.0729 6483TIP3 OH290347 2.640 7.537 13.853 -0.2730 -0.1247 -0.3055 6483TIP3 H190348 2.730 7.505 13.863 0.2684 1.5111 0.3582 6483TIP3 H290349 2.615 7.565 13.940 -1.3036 -0.1961 -0.5685 6484TIP3 OH290350 4.786 6.376 1.199 0.1982 0.2382 -0.1044 6484TIP3 H190351 4.779 6.380 1.104 0.6471 1.3039 -0.1126 6484TIP3 H290352 4.864 6.428 1.220 -0.2069 0.4905 0.8733 6485TIP3 OH290353 8.254 8.793 4.078 -0.2270 0.5172 -0.2545 6485TIP3 H190354 8.307 8.724 4.037 -2.2007 -2.0003 1.1604 6485TIP3 H290355 8.293 8.804 4.165 1.5140 3.0218 -1.2218 6486TIP3 OH290356 0.881 11.256 1.347 0.1909 0.2694 0.3279 6486TIP3 H190357 0.946 11.318 1.378 -0.4001 1.3142 -0.4752 6486TIP3 H290358 0.797 11.292 1.376 -0.1905 0.0816 -0.4901 6487TIP3 OH290359 5.818 11.614 2.419 0.2446 0.0487 -0.0517 6487TIP3 H190360 5.871 11.693 2.432 0.0536 -0.0455 1.5067 6487TIP3 H290361 5.860 11.570 2.345 0.8879 1.1579 -0.3859 6488TIP3 OH290362 11.687 2.247 1.918 -0.4596 -0.2348 -0.6283 6488TIP3 H190363 11.779 2.260 1.943 -1.3583 -0.4276 3.4044 6488TIP3 H290364 11.677 2.152 1.910 -0.5555 -0.2990 0.1897 6489TIP3 OH290365 6.128 3.948 13.700 0.4501 0.0556 -0.2830 6489TIP3 H190366 6.182 4.021 13.669 2.0730 -0.9393 0.0862 6489TIP3 H290367 6.154 3.874 13.645 -1.7973 -0.0848 -1.2408 6490TIP3 OH290368 7.398 1.617 0.981 -0.1635 -0.2656 -0.4932 6490TIP3 H190369 7.332 1.681 0.954 -1.2959 -0.7612 0.9730 6490TIP3 H290370 7.367 1.534 0.945 -0.5857 -0.5699 0.5456 6491TIP3 OH290371 6.574 11.804 12.137 0.2134 -0.0022 0.1417 6491TIP3 H190372 6.508 11.869 12.161 -0.2039 -0.2270 -0.3775 6491TIP3 H290373 6.540 11.764 12.057 0.2156 -1.1988 0.7173 6492TIP3 OH290374 0.675 10.978 5.303 0.3328 0.2851 0.5101 6492TIP3 H190375 0.728 10.932 5.369 0.3457 -0.3728 0.0566 6492TIP3 H290376 0.599 10.922 5.291 0.4792 0.2435 -0.2508 6493TIP3 OH290377 3.922 10.456 1.050 0.3681 -0.2806 -0.0355 6493TIP3 H190378 3.827 10.445 1.050 0.1472 1.1284 1.3335 6493TIP3 H290379 3.946 10.455 0.958 -1.1667 0.5897 -0.4961 6494TIP3 OH290380 5.454 2.400 9.340 0.0562 -0.6836 0.2411 6494TIP3 H190381 5.423 2.356 9.261 -0.7291 -1.9263 1.2054 6494TIP3 H290382 5.532 2.351 9.366 0.4754 -0.1031 0.1012 6495TIP3 OH290383 5.775 1.100 10.719 -0.6400 0.5880 -0.1791 6495TIP3 H190384 5.710 1.030 10.718 -1.7501 1.5944 -0.2752 6495TIP3 H290385 5.859 1.055 10.711 -1.3307 -0.7211 -0.2771 6496TIP3 OH290386 4.730 10.132 1.266 0.1093 0.3633 0.0904 6496TIP3 H190387 4.769 10.063 1.212 0.0781 0.4923 -0.0978 6496TIP3 H290388 4.803 10.165 1.318 -0.0608 -0.4450 0.8648 6497TIP3 OH290389 8.524 6.735 12.072 0.1560 -0.1557 0.3720 6497TIP3 H190390 8.467 6.775 12.138 1.8276 1.2823 1.0219 6497TIP3 H290391 8.478 6.656 12.045 -2.8933 1.7056 -0.3074 6498TIP3 OH290392 4.992 3.283 13.233 0.3746 0.3473 0.4607 6498TIP3 H190393 5.009 3.280 13.327 -1.1418 0.4743 0.7540 6498TIP3 H290394 5.008 3.193 13.203 -2.0231 -0.4670 1.4016 6499TIP3 OH290395 2.106 5.132 1.310 0.3537 0.5715 -0.5276 6499TIP3 H190396 2.129 5.210 1.360 1.7762 -0.0429 -0.1834 6499TIP3 H290397 2.116 5.157 1.219 2.0727 0.4563 -0.4001 6500TIP3 OH290398 8.852 8.096 13.016 -0.2974 0.5003 -0.0731 6500TIP3 H190399 8.918 8.037 12.980 -0.9512 0.1566 -0.7491 6500TIP3 H290400 8.808 8.045 13.084 -0.7274 0.2665 -0.5192 6501TIP3 OH290401 10.083 11.407 3.928 -0.0472 0.1878 -0.2196 6501TIP3 H190402 10.159 11.415 3.870 0.8705 -1.7463 0.6413 6501TIP3 H290403 10.078 11.493 3.972 1.7175 0.3451 -0.2258 6502TIP3 OH290404 1.930 1.100 3.134 0.3773 -0.0366 -0.0651 6502TIP3 H190405 1.880 1.166 3.087 -1.8608 -1.4104 0.2633 6502TIP3 H290406 1.899 1.017 3.100 3.6948 -1.0126 -1.0374 6503TIP3 OH290407 3.545 1.547 0.428 -0.1046 -0.1032 0.4182 6503TIP3 H190408 3.497 1.585 0.502 -0.6530 -1.4435 0.7706 6503TIP3 H290409 3.576 1.462 0.461 1.5198 0.2150 -0.1805 6504TIP3 OH290410 3.332 0.492 12.507 0.2951 -0.3313 -0.2899 6504TIP3 H190411 3.265 0.475 12.574 -0.3105 0.2489 -0.7382 6504TIP3 H290412 3.283 0.524 12.432 1.1421 0.7542 -0.4032 6505TIP3 OH290413 2.541 9.846 15.126 -0.1497 -0.1501 -0.3477 6505TIP3 H190414 2.574 9.935 15.134 -0.5325 0.0219 -0.6136 6505TIP3 H290415 2.617 9.790 15.139 0.1899 0.2294 -0.6896 6506TIP3 OH290416 11.003 3.771 1.109 -0.2591 -0.0906 -0.2069 6506TIP3 H190417 11.027 3.712 1.181 -0.1039 0.0397 -0.1522 6506TIP3 H290418 11.002 3.858 1.149 0.2249 0.0303 -0.4580 6507TIP3 OH290419 4.819 11.941 14.796 -0.4767 0.0208 -0.0405 6507TIP3 H190420 4.875 11.863 14.793 0.7197 0.7447 1.4857 6507TIP3 H290421 4.731 11.907 14.814 -0.2867 -1.0648 -1.0747 6508TIP3 OH290422 2.531 5.454 4.232 0.2417 -0.1475 -0.0619 6508TIP3 H190423 2.614 5.430 4.275 -0.2599 -0.6008 0.6870 6508TIP3 H290424 2.499 5.528 4.284 1.1102 1.3127 -1.5322 6509TIP3 OH290425 0.539 8.302 0.785 0.2561 0.1408 -0.4984 6509TIP3 H190426 0.516 8.390 0.755 -0.5699 -0.3432 -1.3295 6509TIP3 H290427 0.534 8.308 0.881 3.2348 1.7912 -0.3180 6510TIP3 OH290428 8.803 9.427 11.624 -0.2698 0.0850 0.3394 6510TIP3 H190429 8.897 9.447 11.625 -0.0298 -0.9074 -0.4310 6510TIP3 H290430 8.799 9.331 11.621 -1.2839 0.1369 -0.6848 6511TIP3 OH290431 10.773 5.553 13.945 -0.1178 -0.0721 0.2422 6511TIP3 H190432 10.717 5.537 13.868 -0.4863 -4.2445 1.1226 6511TIP3 H290433 10.859 5.522 13.918 0.1558 0.0293 0.9961 6512TIP3 OH290434 6.572 3.232 0.535 0.0866 -0.1878 -0.6758 6512TIP3 H190435 6.654 3.208 0.492 0.1267 -0.9547 -0.1828 6512TIP3 H290436 6.518 3.153 0.532 -0.2175 -0.0148 -0.0249 6513TIP3 OH290437 10.460 2.909 3.417 0.7663 -0.4079 -0.3854 6513TIP3 H190438 10.385 2.941 3.468 0.9590 -0.5300 -0.0165 6513TIP3 H290439 10.421 2.851 3.351 0.6334 -1.7299 0.7839 6514TIP3 OH290440 9.291 4.847 11.840 0.5262 0.5117 -0.4844 6514TIP3 H190441 9.202 4.839 11.875 0.3910 1.6133 -0.5580 6514TIP3 H290442 9.343 4.785 11.892 0.1030 1.2817 0.8906 6515TIP3 OH290443 0.704 11.450 12.753 -0.1657 -0.4370 0.7403 6515TIP3 H190444 0.701 11.388 12.680 -2.1052 -2.0126 2.0183 6515TIP3 H290445 0.735 11.397 12.827 0.1008 0.6643 1.4332 6516TIP3 OH290446 9.856 5.230 12.432 -0.1407 -0.3581 0.0659 6516TIP3 H190447 9.793 5.203 12.499 -0.5194 1.2717 0.4057 6516TIP3 H290448 9.804 5.231 12.351 -1.0076 2.3250 0.5596 6517TIP3 OH290449 10.494 1.492 14.084 0.1335 -0.5745 -0.5796 6517TIP3 H190450 10.499 1.575 14.036 -0.7340 -0.4921 -0.5343 6517TIP3 H290451 10.404 1.462 14.071 -0.2581 -0.3341 1.3508 6518TIP3 OH290452 0.684 7.704 1.753 -0.0482 0.0193 0.2885 6518TIP3 H190453 0.630 7.649 1.811 -0.3218 0.7807 0.7727 6518TIP3 H290454 0.670 7.793 1.785 0.0236 0.4285 -0.7822 6519TIP3 OH290455 5.668 9.815 0.919 -0.2307 0.5603 -0.0017 6519TIP3 H190456 5.636 9.842 1.005 1.4579 -0.3543 0.9686 6519TIP3 H290457 5.666 9.720 0.921 0.5863 0.5126 -0.6515 6520TIP3 OH290458 11.485 11.767 10.188 0.1027 0.3484 0.2729 6520TIP3 H190459 11.479 11.844 10.244 -0.5203 -0.6719 1.6813 6520TIP3 H290460 11.443 11.793 10.106 -1.0410 1.1892 1.0897 6521TIP3 OH290461 2.763 9.730 2.140 0.1690 0.8668 -0.1236 6521TIP3 H190462 2.676 9.769 2.139 0.3781 1.3958 0.7584 6521TIP3 H290463 2.788 9.730 2.233 0.4303 -0.7990 -0.1688 6522TIP3 OH290464 5.041 4.333 2.572 0.2962 -0.1671 0.4096 6522TIP3 H190465 5.039 4.249 2.528 -2.1714 0.2706 -0.4771 6522TIP3 H290466 5.004 4.315 2.659 2.0434 -0.3921 1.1589 6523TIP3 OH290467 4.154 11.807 2.444 0.0860 0.8080 0.2927 6523TIP3 H190468 4.103 11.867 2.389 -0.0486 -0.0575 -0.5502 6523TIP3 H290469 4.245 11.835 2.432 -0.0576 1.4361 0.6483 6524TIP3 OH290470 1.556 5.959 13.058 -0.5378 0.2672 0.8794 6524TIP3 H190471 1.575 5.886 12.999 -0.3363 -0.2030 1.5068 6524TIP3 H290472 1.588 6.036 13.013 -3.6965 0.4697 -1.3162 6525TIP3 OH290473 5.594 8.551 9.445 -0.4613 0.0356 -0.6651 6525TIP3 H190474 5.637 8.633 9.420 -1.1921 -0.0414 -2.2870 6525TIP3 H290475 5.511 8.553 9.398 0.3233 -2.5343 -2.3968 6526TIP3 OH290476 10.789 7.927 0.693 0.3128 -0.4607 0.3184 6526TIP3 H190477 10.803 7.904 0.785 0.4205 1.2555 0.7633 6526TIP3 H290478 10.754 8.016 0.696 1.6053 0.1452 -1.3703 6527TIP3 OH290479 2.223 0.983 5.476 -0.4920 0.3265 0.4202 6527TIP3 H190480 2.271 0.901 5.486 -0.6180 0.3703 1.4870 6527TIP3 H290481 2.219 1.019 5.564 -0.8079 1.2769 0.0277 6528TIP3 OH290482 10.194 9.445 2.839 0.4377 -0.0557 0.1732 6528TIP3 H190483 10.255 9.515 2.816 2.6312 -2.0852 -0.5971 6528TIP3 H290484 10.148 9.426 2.757 1.3187 -0.8383 -0.1574 6529TIP3 OH290485 6.030 9.638 1.192 -0.4754 -0.4947 0.3557 6529TIP3 H190486 5.938 9.647 1.168 -0.3730 -1.8687 -0.6634 6529TIP3 H290487 6.034 9.557 1.243 0.5711 -2.2798 -2.3068 6530TIP3 OH290488 1.278 10.529 12.664 0.3399 -0.5647 0.0136 6530TIP3 H190489 1.284 10.581 12.743 -0.0296 1.6738 -1.3450 6530TIP3 H290490 1.321 10.446 12.686 -1.0273 -0.6088 2.9480 6531TIP3 OH290491 6.940 1.302 2.361 0.1438 -0.3747 -0.2747 6531TIP3 H190492 6.958 1.210 2.380 0.7663 -0.4806 -1.2736 6531TIP3 H290493 6.909 1.339 2.444 -0.0401 -1.4608 0.1524 6532TIP3 OH290494 0.639 4.789 13.131 0.2274 0.1132 -0.0013 6532TIP3 H190495 0.655 4.855 13.199 1.0342 -1.0874 1.0150 6532TIP3 H290496 0.724 4.777 13.088 -0.1260 0.3847 -0.7853 6533TIP3 OH290497 8.905 11.333 4.368 -0.1230 0.0340 -0.2520 6533TIP3 H190498 8.903 11.403 4.433 -2.2747 0.5392 -0.8097 6533TIP3 H290499 8.839 11.271 4.397 0.2674 -0.7117 -0.9159 6534TIP3 OH290500 0.114 6.917 2.725 0.2053 0.0171 0.5563 6534TIP3 H190501 0.161 7.001 2.725 -0.5360 0.4479 -0.2302 6534TIP3 H290502 0.183 6.851 2.732 1.2143 0.5112 -2.7407 6535TIP3 OH290503 8.772 11.469 12.814 -0.7787 0.5991 -0.2971 6535TIP3 H190504 8.766 11.446 12.721 -1.7989 -0.7037 0.0596 6535TIP3 H290505 8.838 11.538 12.818 0.6350 -0.5952 -1.7541 6536TIP3 OH290506 10.642 9.971 1.246 0.7055 0.1536 0.9961 6536TIP3 H190507 10.553 9.938 1.258 0.9370 -0.9419 -0.0898 6536TIP3 H290508 10.633 10.046 1.188 0.3590 0.9627 2.0638 6537TIP3 OH290509 0.916 10.679 0.806 0.0183 -0.2655 -0.3077 6537TIP3 H190510 1.005 10.678 0.770 -0.0852 0.4030 -0.5958 6537TIP3 H290511 0.860 10.655 0.733 -0.2860 2.0890 -0.9172 6538TIP3 OH290512 6.580 2.976 0.908 0.2999 0.0958 -0.3638 6538TIP3 H190513 6.544 3.009 0.990 0.8419 1.6274 -0.6900 6538TIP3 H290514 6.541 2.889 0.897 1.5212 -0.8929 2.3362 6539TIP3 OH290515 3.981 1.413 10.727 0.0206 0.4430 0.6143 6539TIP3 H190516 4.006 1.346 10.664 1.5062 1.4445 0.0756 6539TIP3 H290517 4.058 1.469 10.733 -0.8430 1.5496 1.7673 6540TIP3 OH290518 4.773 1.231 15.269 -0.2344 0.1452 0.1869 6540TIP3 H190519 4.686 1.231 15.309 -1.4456 -0.0407 -2.2835 6540TIP3 H290520 4.784 1.319 15.234 0.7980 0.3039 0.8447 6541TIP3 OH290521 10.342 3.608 12.807 0.0752 0.2349 0.1330 6541TIP3 H190522 10.335 3.638 12.717 -2.4024 -1.7293 -0.4180 6541TIP3 H290523 10.252 3.593 12.836 0.7779 -5.3047 0.6573 6542TIP3 OH290524 5.640 6.565 11.867 -0.2018 0.4677 0.1312 6542TIP3 H190525 5.568 6.502 11.863 -0.7254 1.0640 -0.0641 6542TIP3 H290526 5.719 6.513 11.853 -0.4605 -0.4087 1.7346 6543TIP3 OH290527 7.364 9.805 14.623 0.0950 0.2261 0.7694 6543TIP3 H190528 7.352 9.867 14.695 1.3789 0.4007 0.8526 6543TIP3 H290529 7.449 9.765 14.640 -0.3075 -0.8938 0.2078 6544TIP3 OH290530 1.264 3.266 5.137 0.5269 -0.1725 0.2290 6544TIP3 H190531 1.309 3.224 5.063 -1.4014 -1.4279 -0.2978 6544TIP3 H290532 1.178 3.224 5.140 0.2614 0.4114 2.7217 6545TIP3 OH290533 2.172 9.054 0.222 -0.0128 0.5452 -0.3658 6545TIP3 H190534 2.140 9.023 0.306 2.3837 -0.9779 0.0814 6545TIP3 H290535 2.098 9.040 0.162 -0.2673 -2.8610 0.5444 6546TIP3 OH290536 11.968 2.270 4.770 0.2466 -0.3635 -0.1942 6546TIP3 H190537 12.035 2.304 4.711 -2.0563 1.2934 -2.0424 6546TIP3 H290538 11.904 2.229 4.712 -1.0346 -0.6718 1.3713 6547TIP3 OH290539 2.698 1.195 1.034 -0.3577 0.4151 0.1821 6547TIP3 H190540 2.761 1.176 0.964 0.2800 0.7060 0.6612 6547TIP3 H290541 2.696 1.291 1.039 -1.2610 0.4267 -0.1896 6548TIP3 OH290542 1.519 1.538 3.489 0.0433 -0.2668 0.2223 6548TIP3 H190543 1.553 1.455 3.522 0.7792 -0.3348 -0.6628 6548TIP3 H290544 1.424 1.531 3.497 0.1732 -0.3087 2.2218 6549TIP3 OH290545 7.002 0.901 9.667 0.0458 -0.1137 -0.1185 6549TIP3 H190546 6.934 0.963 9.694 -0.1938 -0.3668 -0.1303 6549TIP3 H290547 6.994 0.897 9.571 -0.1854 -0.4415 -0.0860 6550TIP3 OH290548 1.144 2.206 1.466 -0.2906 -0.5133 -0.4928 6550TIP3 H190549 1.068 2.224 1.410 -0.8438 1.9035 0.8774 6550TIP3 H290550 1.219 2.240 1.417 -0.1078 -2.4479 -1.6299 6551TIP3 OH290551 4.893 0.343 3.058 0.3025 0.5784 0.4315 6551TIP3 H190552 4.852 0.363 2.974 -0.6923 0.9204 0.9834 6551TIP3 H290553 4.952 0.416 3.074 0.7879 0.3266 -0.1362 6552TIP3 OH290554 1.381 4.848 14.410 0.3046 -0.3643 -0.2382 6552TIP3 H190555 1.436 4.912 14.456 -0.5384 0.3130 -0.1666 6552TIP3 H290556 1.426 4.833 14.327 -0.4912 1.8490 -1.1478 6553TIP3 OH290557 10.309 6.993 12.595 -0.2658 -0.0366 -0.2717 6553TIP3 H190558 10.320 7.030 12.683 -1.4475 0.5955 -0.3743 6553TIP3 H290559 10.370 7.043 12.541 0.7345 -0.6772 0.2467 6554TIP3 OH290560 9.292 10.925 11.078 -0.5472 -0.2955 -0.3432 6554TIP3 H190561 9.345 10.914 11.157 -1.8840 -0.3155 0.5916 6554TIP3 H290562 9.267 10.836 11.053 -1.8844 -0.1928 0.4987 6555TIP3 OH290563 3.901 7.999 2.191 0.5720 -0.0557 -0.2955 6555TIP3 H190564 3.858 8.080 2.163 0.1553 -0.2537 -0.2322 6555TIP3 H290565 3.994 8.015 2.175 0.6075 0.8171 0.6461 6556TIP3 OH290566 0.715 8.478 11.099 0.3126 -0.1770 -0.0119 6556TIP3 H190567 0.622 8.463 11.083 0.2840 1.0554 -1.1851 6556TIP3 H290568 0.721 8.568 11.131 1.2331 0.4645 -1.8290 6557TIP3 OH290569 5.226 2.598 0.273 0.5764 0.2315 0.0544 6557TIP3 H190570 5.201 2.510 0.301 0.0368 -0.3115 -1.9755 6557TIP3 H290571 5.256 2.587 0.183 1.5422 1.9785 0.1200 6558TIP3 OH290572 10.588 6.470 12.365 -0.3221 -0.0237 -0.0486 6558TIP3 H190573 10.675 6.478 12.403 -0.2373 -1.7614 0.2091 6558TIP3 H290574 10.529 6.472 12.440 -0.3294 -1.0756 -0.0196 6559TIP3 OH290575 9.466 9.589 4.513 0.3606 0.2508 -0.4726 6559TIP3 H190576 9.475 9.612 4.606 -0.8267 0.4625 -0.3984 6559TIP3 H290577 9.542 9.533 4.495 -0.2840 -1.1967 1.0678 6560TIP3 OH290578 9.468 0.270 1.341 0.4005 0.1954 -0.3290 6560TIP3 H190579 9.520 0.318 1.406 -0.4356 0.6969 -0.0228 6560TIP3 H290580 9.488 0.313 1.258 -0.1746 0.9505 -0.0882 6561TIP3 OH290581 0.886 10.492 10.676 0.5915 -0.1356 -0.0631 6561TIP3 H190582 0.940 10.413 10.685 -0.5318 -1.0224 -0.8386 6561TIP3 H290583 0.798 10.459 10.657 -1.2206 1.0738 4.7556 6562TIP3 OH290584 8.455 1.470 2.905 -0.0025 0.0822 -0.3204 6562TIP3 H190585 8.449 1.562 2.877 -1.2243 0.3487 0.7382 6562TIP3 H290586 8.469 1.422 2.823 0.5030 1.1881 -0.9115 6563TIP3 OH290587 7.509 2.006 14.067 0.6524 -0.6467 -0.5889 6563TIP3 H190588 7.463 2.000 13.983 2.9701 -2.3129 -1.8652 6563TIP3 H290589 7.441 1.992 14.133 -0.9997 -0.8077 -2.2484 6564TIP3 OH290590 10.065 2.099 12.139 0.3574 -0.4601 0.2998 6564TIP3 H190591 9.969 2.091 12.143 -0.0391 2.5079 -0.7542 6564TIP3 H290592 10.092 2.100 12.231 -0.9591 1.0009 0.7330 6565TIP3 OH290593 4.008 3.704 4.998 0.3417 0.5288 0.4657 6565TIP3 H190594 4.019 3.694 4.903 0.9564 0.9937 0.4802 6565TIP3 H290595 4.074 3.646 5.035 0.9245 1.2698 0.5940 6566TIP3 OH290596 7.525 5.498 10.585 -0.7330 0.1904 0.0378 6566TIP3 H190597 7.554 5.510 10.495 -1.7944 0.1457 -0.3324 6566TIP3 H290598 7.501 5.406 10.591 -1.4508 0.3711 0.1053 6567TIP3 OH290599 4.033 2.181 2.936 0.0453 -0.4495 0.0247 6567TIP3 H190600 3.964 2.247 2.938 -0.2773 -0.7568 2.3286 6567TIP3 H290601 4.101 2.219 2.881 -2.1409 -0.4079 -2.8919 6568TIP3 OH290602 9.605 11.056 1.932 1.0077 0.2273 0.4758 6568TIP3 H190603 9.690 11.054 1.888 1.3930 0.9755 1.1731 6568TIP3 H290604 9.574 10.965 1.928 2.3001 -0.2632 1.0880 6569TIP3 OH290605 5.711 6.396 14.431 -0.6003 0.1079 -0.2746 6569TIP3 H190606 5.797 6.377 14.393 -0.9663 1.5569 -1.9927 6569TIP3 H290607 5.665 6.312 14.430 -0.0529 -0.2131 -1.7046 6570TIP3 OH290608 8.939 5.029 14.674 -0.1379 0.1230 -0.6201 6570TIP3 H190609 8.912 5.091 14.606 0.7347 -0.4612 -1.5193 6570TIP3 H290610 8.994 5.079 14.733 -0.3617 0.4711 -0.7054 6571TIP3 OH290611 0.531 0.568 11.900 -0.0825 -0.3956 -0.3504 6571TIP3 H190612 0.507 0.499 11.962 -0.5768 -0.5014 -0.6521 6571TIP3 H290613 0.452 0.582 11.848 0.2270 -0.0818 -0.7442 6572TIP3 OH290614 6.995 4.807 3.699 0.9142 0.7170 0.2608 6572TIP3 H190615 7.045 4.850 3.629 -0.9961 -0.4819 -2.0112 6572TIP3 H290616 7.040 4.723 3.712 0.7998 0.5838 -0.1712 6573TIP3 OH290617 10.734 7.998 14.212 0.2315 -0.2491 0.4314 6573TIP3 H190618 10.804 8.046 14.168 -0.7333 0.6279 -0.1959 6573TIP3 H290619 10.693 8.063 14.270 2.0646 -1.5878 3.4804 6574TIP3 OH290620 4.126 8.899 5.840 -0.6103 -0.3126 1.0029 6574TIP3 H190621 4.159 8.892 5.930 -1.1936 -2.5520 1.0919 6574TIP3 H290622 4.061 8.970 5.844 2.5921 2.9089 1.2248 6575TIP3 OH290623 5.388 8.658 14.292 -0.7507 -0.2445 0.8752 6575TIP3 H190624 5.353 8.600 14.224 -0.4383 2.3611 -1.6904 6575TIP3 H290625 5.463 8.610 14.328 -2.1091 -2.5360 0.8406 6576TIP3 OH290626 7.075 9.069 10.269 0.1297 0.3759 0.3982 6576TIP3 H190627 7.058 9.123 10.191 0.9515 0.1063 0.0152 6576TIP3 H290628 7.123 8.993 10.235 0.8933 0.4698 1.2202 6577TIP3 OH290629 0.558 5.895 14.458 0.1954 0.4896 0.0585 6577TIP3 H190630 0.576 5.822 14.397 -1.5519 0.5696 -0.6085 6577TIP3 H290631 0.607 5.872 14.537 2.4089 0.2898 -1.2677 6578TIP3 OH290632 3.525 7.849 14.265 0.5723 -0.6617 -0.0302 6578TIP3 H190633 3.549 7.785 14.198 -0.8030 -0.8778 -0.3481 6578TIP3 H290634 3.579 7.926 14.245 0.4331 -0.8419 -1.1954 6579TIP3 OH290635 3.847 9.193 11.228 0.2937 0.6448 0.2446 6579TIP3 H190636 3.801 9.203 11.145 -1.5309 -1.9587 0.8181 6579TIP3 H290637 3.797 9.127 11.276 2.7020 0.2001 2.3972 6580TIP3 OH290638 0.916 7.527 14.723 -0.0607 -0.4618 -0.6255 6580TIP3 H190639 0.837 7.571 14.692 0.4115 0.1657 -0.9516 6580TIP3 H290640 0.987 7.586 14.699 0.3383 0.1936 1.8605 6581TIP3 OH290641 2.878 7.882 4.742 -0.3458 0.4380 0.5070 6581TIP3 H190642 2.864 7.950 4.676 2.1288 0.0972 -0.4492 6581TIP3 H290643 2.948 7.916 4.797 -0.1963 -0.6434 1.0073 6582TIP3 OH290644 3.414 10.083 1.694 -0.3946 -0.1950 -0.0025 6582TIP3 H190645 3.506 10.108 1.704 -0.8630 1.5243 0.4388 6582TIP3 H290646 3.388 10.053 1.781 -0.6606 0.9500 0.3412 6583TIP3 OH290647 6.871 0.024 9.889 -0.3699 0.5958 -0.0469 6583TIP3 H190648 6.945 0.081 9.868 0.3955 -0.4806 -0.3901 6583TIP3 H290649 6.812 0.034 9.815 -0.2438 0.9371 -0.1051 6584TIP3 OH290650 2.216 9.832 6.187 -0.5079 0.5067 -0.0049 6584TIP3 H190651 2.139 9.785 6.156 0.7777 0.4619 -3.6388 6584TIP3 H290652 2.264 9.767 6.240 -1.6411 -0.3090 0.0494 6585TIP3 OH290653 11.311 2.745 0.700 0.1985 0.6669 -0.7885 6585TIP3 H190654 11.368 2.809 0.743 0.8487 -1.0737 1.0514 6585TIP3 H290655 11.364 2.665 0.695 -0.4686 0.2923 -3.3408 6586TIP3 OH290656 6.559 9.000 9.642 -0.2710 0.2932 -0.3171 6586TIP3 H190657 6.514 8.919 9.615 0.4220 -0.2182 0.0442 6586TIP3 H290658 6.495 9.069 9.624 -0.2841 -0.1503 -2.1862 6587TIP3 OH290659 5.883 6.990 4.976 0.6065 -0.0248 -0.0813 6587TIP3 H190660 5.898 6.908 5.022 0.3090 0.6813 1.3365 6587TIP3 H290661 5.862 6.965 4.886 1.8742 -1.4212 -0.0212 6588TIP3 OH290662 8.952 9.859 1.263 -0.5441 -0.3186 -0.5206 6588TIP3 H190663 9.000 9.882 1.342 0.7759 -1.8416 -0.8448 6588TIP3 H290664 8.884 9.927 1.256 0.7119 1.1272 0.6629 6589TIP3 OH290665 5.199 3.451 11.964 -0.8871 -0.3947 0.1176 6589TIP3 H190666 5.127 3.389 11.972 -1.5110 0.3848 0.5526 6589TIP3 H290667 5.201 3.498 12.047 -1.1870 1.0002 -0.6414 6590TIP3 OH290668 9.557 8.593 1.884 -0.2543 -0.6652 0.3077 6590TIP3 H190669 9.574 8.502 1.859 -0.6701 -0.7494 0.3198 6590TIP3 H290670 9.632 8.618 1.937 -0.4729 -1.2291 0.8919 6591TIP3 OH290671 0.123 2.461 3.985 0.1144 -1.0432 0.7858 6591TIP3 H190672 0.073 2.436 4.063 -1.7663 1.5729 0.5560 6591TIP3 H290673 0.083 2.411 3.914 -2.0259 0.6748 0.6821 6592TIP3 OH290674 4.134 2.741 1.020 -0.4684 0.3716 -0.3636 6592TIP3 H190675 4.111 2.665 0.965 1.5951 -2.5513 2.4522 6592TIP3 H290676 4.053 2.762 1.066 -1.9302 2.1442 -3.3866 6593TIP3 OH290677 10.894 5.410 1.214 -0.5311 0.4449 0.2234 6593TIP3 H190678 10.865 5.501 1.204 -0.4969 0.4991 0.6207 6593TIP3 H290679 10.941 5.408 1.297 -0.4384 0.0868 0.1653 6594TIP3 OH290680 8.151 12.083 12.750 0.0021 0.6142 -0.4419 6594TIP3 H190681 8.071 12.095 12.700 0.0525 0.9994 -0.4340 6594TIP3 H290682 8.219 12.072 12.684 -0.0586 0.2378 -0.4477 6595TIP3 OH290683 8.572 1.296 0.722 0.2759 -0.1718 -0.1341 6595TIP3 H190684 8.624 1.351 0.780 -0.2035 1.9300 -1.5289 6595TIP3 H290685 8.496 1.271 0.774 -0.2917 1.9073 0.1453 6596TIP3 OH290686 10.598 1.103 12.182 0.3086 0.6277 0.2720 6596TIP3 H190687 10.514 1.095 12.137 0.7643 2.3683 -1.0176 6596TIP3 H290688 10.580 1.074 12.271 -1.3160 -0.3023 -0.3022 6597TIP3 OH290689 2.525 0.322 1.316 0.0236 -0.0167 -0.2808 6597TIP3 H190690 2.535 0.275 1.233 -0.7082 -0.7374 0.0284 6597TIP3 H290691 2.594 0.287 1.372 -0.2879 -0.4673 -0.1724 6598TIP3 OH290692 11.219 11.804 10.698 0.0531 0.1595 -0.1706 6598TIP3 H190693 11.294 11.863 10.709 0.7022 -0.6664 -0.0744 6598TIP3 H290694 11.244 11.746 10.626 0.5671 -1.6817 1.4060 6599TIP3 OH290695 3.740 1.531 1.072 0.4124 0.2740 0.3395 6599TIP3 H190696 3.799 1.595 1.113 -0.4966 2.3333 -1.3273 6599TIP3 H290697 3.656 1.543 1.116 -0.0413 1.0637 -0.6844 6600TIP3 OH290698 4.980 9.510 14.928 -0.0311 0.2106 -0.2414 6600TIP3 H190699 5.042 9.541 14.862 0.0857 1.6119 0.4842 6600TIP3 H290700 4.910 9.468 14.878 1.0333 -0.5647 -1.1250 6601TIP3 OH290701 11.505 8.776 11.590 0.6670 -0.0117 -0.1723 6601TIP3 H190702 11.434 8.713 11.575 0.9475 -0.4035 0.1313 6601TIP3 H290703 11.570 8.755 11.522 -0.3469 1.6396 -1.7532 6602TIP3 OH290704 8.676 2.507 4.161 0.2767 -0.1241 -0.9342 6602TIP3 H190705 8.611 2.498 4.091 -0.0079 0.4671 -0.7549 6602TIP3 H290706 8.625 2.507 4.242 0.4204 0.9830 -0.8230 6603TIP3 OH290707 7.110 9.640 11.965 0.1276 0.3598 0.1913 6603TIP3 H190708 7.027 9.687 11.966 0.1574 0.4564 -0.8189 6603TIP3 H290709 7.149 9.657 12.050 0.5742 2.9857 -0.4669 6604TIP3 OH290710 2.568 0.036 10.521 0.0756 0.3410 -0.4884 6604TIP3 H190711 2.523 12.077 10.505 -0.1720 0.2420 0.5942 6604TIP3 H290712 2.500 0.093 10.558 1.0882 -0.3044 2.6613 6605TIP3 OH290713 2.079 11.607 12.289 -0.7729 -0.1163 0.4422 6605TIP3 H190714 2.081 11.519 12.251 0.9060 0.8898 -2.1224 6605TIP3 H290715 2.155 11.610 12.347 0.9696 0.4377 -1.7371 6606TIP3 OH290716 4.130 4.299 3.271 0.2282 -0.5571 0.1511 6606TIP3 H190717 4.036 4.289 3.286 0.6192 0.4732 4.5469 6606TIP3 H290718 4.169 4.229 3.324 1.9860 0.1404 -0.1836 6607TIP3 OH290719 9.396 11.035 4.577 0.4492 0.1537 0.0708 6607TIP3 H190720 9.417 10.968 4.642 -0.2313 0.3707 0.5324 6607TIP3 H290721 9.329 10.995 4.521 0.2648 0.3368 0.1576 6608TIP3 OH290722 7.454 11.421 0.372 -0.4222 -0.1366 0.0639 6608TIP3 H190723 7.410 11.406 0.456 1.3305 0.4755 1.1642 6608TIP3 H290724 7.516 11.349 0.364 -0.4290 -0.0708 -0.6003 6609TIP3 OH290725 2.877 2.709 2.747 -0.3810 0.5155 -0.0797 6609TIP3 H190726 2.916 2.726 2.661 -1.9622 -0.1024 -0.9602 6609TIP3 H290727 2.796 2.663 2.728 -0.6503 0.1332 1.7797 6610TIP3 OH290728 1.262 7.294 4.898 -0.0696 -0.0385 -0.0419 6610TIP3 H190729 1.237 7.223 4.839 -1.3000 0.1076 0.2771 6610TIP3 H290730 1.197 7.290 4.968 0.5208 0.7004 0.5543 6611TIP3 OH290731 2.863 10.482 13.976 0.2871 0.3335 -0.1417 6611TIP3 H190732 2.933 10.425 13.946 -1.1382 -1.7643 0.2695 6611TIP3 H290733 2.833 10.528 13.897 -0.1115 -1.3384 -1.0015 6612TIP3 OH290734 10.583 11.463 15.048 0.0923 -0.2560 -0.4851 6612TIP3 H190735 10.492 11.431 15.043 -0.5630 1.4321 -0.0386 6612TIP3 H290736 10.631 11.392 15.090 -1.8435 0.2686 3.0386 6613TIP3 OH290737 8.136 2.487 3.241 0.4779 0.7256 -0.1993 6613TIP3 H190738 8.145 2.392 3.252 -0.8605 0.5549 -0.4233 6613TIP3 H290739 8.201 2.509 3.174 0.3061 -0.1566 -0.6735 6614TIP3 OH290740 1.602 6.624 11.132 0.4378 -0.4291 -0.3361 6614TIP3 H190741 1.521 6.650 11.088 0.7743 0.8721 -0.2402 6614TIP3 H290742 1.618 6.535 11.103 -1.4468 -1.0118 0.2574 6615TIP3 OH290743 4.645 8.415 14.704 0.1579 0.1857 -0.8077 6615TIP3 H190744 4.555 8.447 14.714 -1.5567 -3.8356 -1.5093 6615TIP3 H290745 4.652 8.394 14.611 2.2204 1.2389 -0.9459 6616TIP3 OH290746 1.238 9.261 13.472 0.1007 -0.0632 0.1132 6616TIP3 H190747 1.263 9.188 13.416 -0.3912 -0.4499 0.3861 6616TIP3 H290748 1.188 9.220 13.543 0.6427 0.4209 0.7875 6617TIP3 OH290749 2.619 2.677 13.324 -0.1358 0.2687 -0.2609 6617TIP3 H190750 2.525 2.664 13.339 0.5322 -3.1224 2.1193 6617TIP3 H290751 2.646 2.738 13.393 -0.2654 -0.4489 0.4380 6618TIP3 OH290752 8.450 0.260 4.904 0.3473 0.2933 0.0684 6618TIP3 H190753 8.510 0.193 4.937 -0.7562 -1.4770 -1.3035 6618TIP3 H290754 8.425 0.229 4.817 -1.7494 1.4604 0.1837 6619TIP3 OH290755 3.417 2.807 15.313 0.2697 0.1977 0.3799 6619TIP3 H190756 3.490 2.806 15.251 0.5011 -1.2818 0.6565 6619TIP3 H290757 3.451 2.766 15.392 -0.8882 -0.6259 0.4716 6620TIP3 OH290758 3.856 0.518 12.265 0.0179 0.7290 -0.0083 6620TIP3 H190759 3.789 0.460 12.300 -0.3845 1.3492 0.2622 6620TIP3 H290760 3.906 0.546 12.342 -0.1211 1.1567 -0.0727 6621TIP3 OH290761 5.962 4.215 13.723 0.2789 -0.6798 0.0015 6621TIP3 H190762 6.015 4.292 13.745 1.6485 -2.0642 1.8817 6621TIP3 H290763 6.026 4.150 13.694 -0.5972 -1.8197 0.5737 6622TIP3 OH290764 0.785 0.809 10.330 0.1983 -0.1965 0.4762 6622TIP3 H190765 0.709 0.811 10.388 0.0893 4.0811 0.4822 6622TIP3 H290766 0.860 0.806 10.389 0.0978 4.3893 1.2288 6623TIP3 OH290767 10.316 8.961 14.282 0.4347 -0.0942 -0.0253 6623TIP3 H190768 10.377 8.902 14.327 0.5843 -0.8025 -1.1321 6623TIP3 H290769 10.373 9.022 14.235 0.2912 -0.2606 -0.4173 6624TIP3 OH290770 7.056 0.070 0.248 0.2049 0.4465 -0.2889 6624TIP3 H190771 7.010 12.112 0.230 -2.1517 1.4880 0.5499 6624TIP3 H290772 7.092 0.058 0.336 2.2741 -0.6218 -1.2051 6625TIP3 OH290773 4.513 2.138 3.858 0.1920 -0.0521 0.1559 6625TIP3 H190774 4.513 2.048 3.890 -1.3729 -0.1680 -0.0761 6625TIP3 H290775 4.501 2.191 3.937 -0.5343 -0.1613 0.1310 6626TIP3 OH290776 1.267 1.993 10.264 -0.4112 -0.0132 -0.3810 6626TIP3 H190777 1.237 2.083 10.257 -1.5000 -0.3878 -0.8457 6626TIP3 H290778 1.226 1.960 10.344 -2.5848 -0.9693 -1.7788 6627TIP3 OH290779 3.523 3.932 10.460 0.9746 -0.5253 -0.2721 6627TIP3 H190780 3.567 3.932 10.545 0.9897 0.6358 -0.2657 6627TIP3 H290781 3.442 3.885 10.475 1.4303 -1.2024 0.1363 6628TIP3 OH290782 2.313 4.570 1.105 0.4632 -0.3360 -0.8277 6628TIP3 H190783 2.316 4.656 1.063 -0.3137 0.2005 0.1804 6628TIP3 H290784 2.258 4.582 1.182 3.3401 -0.8039 1.4596 6629TIP3 OH290785 3.228 1.948 14.429 0.2234 0.5706 -0.3023 6629TIP3 H190786 3.164 1.989 14.371 -1.3440 -0.5280 0.5493 6629TIP3 H290787 3.289 2.018 14.452 -0.8511 1.7487 -0.9241 6630TIP3 OH290788 5.346 2.198 12.596 -0.3938 -0.0069 -0.3484 6630TIP3 H190789 5.313 2.132 12.658 -0.4113 -0.6126 -0.9942 6630TIP3 H290790 5.268 2.234 12.555 -0.3406 -0.2154 -0.6339 6631TIP3 OH290791 3.384 7.495 15.051 -0.3875 0.2795 -0.7600 6631TIP3 H190792 3.375 7.410 15.007 0.1195 -1.2781 1.9115 6631TIP3 H290793 3.478 7.508 15.059 -0.4678 0.9796 -0.9067 6632TIP3 OH290794 4.950 0.197 3.882 0.2544 0.0909 -0.3165 6632TIP3 H190795 4.997 0.280 3.878 -1.5791 1.2132 0.3823 6632TIP3 H290796 4.859 0.219 3.862 -0.2773 -1.7630 -0.1841 6633TIP3 OH290797 11.337 7.052 11.399 0.1060 0.1674 -0.5176 6633TIP3 H190798 11.389 7.103 11.461 -1.6977 0.3141 0.9672 6633TIP3 H290799 11.366 7.083 11.313 1.6979 0.9701 0.2593 6634TIP3 OH290800 0.169 1.767 5.360 0.6265 -0.4091 0.0205 6634TIP3 H190801 0.253 1.730 5.335 1.0040 0.8500 -0.6713 6634TIP3 H290802 0.172 1.772 5.455 1.3214 -0.4286 0.0026 6635TIP3 OH290803 0.698 0.336 12.568 0.7438 -0.0502 0.1669 6635TIP3 H190804 0.638 0.407 12.590 -0.3166 -1.4214 2.0268 6635TIP3 H290805 0.718 0.348 12.475 -1.1731 1.3636 -0.1141 6636TIP3 OH290806 3.608 1.858 2.153 -0.2462 0.0950 -0.1031 6636TIP3 H190807 3.541 1.911 2.196 -1.1000 -1.2415 0.2509 6636TIP3 H290808 3.690 1.888 2.192 -0.6859 1.1891 0.0365 6637TIP3 OH290809 8.069 11.249 0.282 0.0161 -0.5232 -0.5034 6637TIP3 H190810 8.131 11.275 0.349 2.8595 -2.3773 -2.1902 6637TIP3 H290811 8.006 11.321 0.277 1.6902 1.2103 1.6994 6638TIP3 OH290812 2.467 3.871 0.655 0.0246 0.1591 -0.1713 6638TIP3 H190813 2.506 3.823 0.581 0.1896 1.4533 -0.9478 6638TIP3 H290814 2.398 3.924 0.615 0.2262 1.0019 0.5726 6639TIP3 OH290815 1.203 5.400 12.049 -0.2674 0.2395 0.7826 6639TIP3 H190816 1.144 5.454 12.102 -0.4160 0.8764 -0.0058 6639TIP3 H290817 1.145 5.352 11.990 -0.0438 0.3272 0.4882 6640TIP3 OH290818 0.209 7.431 2.163 0.4024 0.0193 0.2197 6640TIP3 H190819 0.229 7.344 2.128 -0.0997 -0.4321 1.0148 6640TIP3 H290820 0.282 7.451 2.221 0.4427 0.0681 0.1530 6641TIP3 OH290821 6.664 1.285 4.648 -0.3592 -0.1919 -0.6550 6641TIP3 H190822 6.685 1.364 4.697 -0.2614 -0.5760 -0.0641 6641TIP3 H290823 6.613 1.232 4.709 0.9314 -1.2786 -0.4734 6642TIP3 OH290824 3.967 11.662 10.189 0.4563 -0.2161 0.1951 6642TIP3 H190825 3.927 11.711 10.261 1.4809 1.5071 -0.3687 6642TIP3 H290826 4.018 11.727 10.141 1.2785 -1.7079 -1.0207 6643TIP3 OH290827 8.542 11.049 11.025 -0.3072 -0.2420 0.3660 6643TIP3 H190828 8.615 11.046 10.963 0.0651 -0.5962 0.8102 6643TIP3 H290829 8.573 11.106 11.095 -1.2289 1.2361 -0.3860 6644TIP3 OH290830 1.285 5.990 0.515 -0.0317 -0.0880 0.7474 6644TIP3 H190831 1.274 6.061 0.579 -0.2452 0.3772 0.2058 6644TIP3 H290832 1.267 5.910 0.565 -0.6801 0.3001 1.1555 6645TIP3 OH290833 4.947 1.640 9.041 -0.2094 0.4091 0.4239 6645TIP3 H190834 5.036 1.614 9.018 0.8900 2.8250 1.6365 6645TIP3 H290835 4.923 1.582 9.113 1.7947 1.9181 2.4398 6646TIP3 OH290836 6.915 3.820 9.867 -0.6788 -0.7427 -0.7047 6646TIP3 H190837 6.963 3.746 9.902 0.2723 -0.6879 -1.8253 6646TIP3 H290838 6.825 3.806 9.894 0.0193 -0.5267 1.9968 6647TIP3 OH290839 10.425 6.205 12.387 0.1600 0.0355 0.1651 6647TIP3 H190840 10.337 6.204 12.350 -0.7920 -1.1970 2.2278 6647TIP3 H290841 10.434 6.292 12.426 1.0029 1.1768 -2.4116 6648TIP3 OH290842 2.032 10.363 15.083 -0.1430 -0.0398 -0.4583 6648TIP3 H190843 2.028 10.351 15.178 1.8502 0.7322 -0.2194 6648TIP3 H290844 2.025 10.458 15.070 -0.2817 -0.1291 -1.0681 6649TIP3 OH290845 1.464 7.468 13.645 -0.5394 0.6059 -0.0744 6649TIP3 H190846 1.371 7.451 13.658 -0.7412 2.2374 0.9465 6649TIP3 H290847 1.475 7.474 13.550 -1.2046 -0.8393 -0.2581 6650TIP3 OH290848 1.163 8.063 11.127 0.5512 -0.2130 -0.0893 6650TIP3 H190849 1.108 7.998 11.085 -3.4616 3.5360 -1.4063 6650TIP3 H290850 1.223 8.093 11.058 0.3991 -0.4516 -0.3250 6651TIP3 OH290851 4.315 2.695 9.667 0.2270 0.2125 0.7710 6651TIP3 H190852 4.233 2.740 9.651 0.5701 0.1482 -1.4137 6651TIP3 H290853 4.378 2.735 9.607 0.5297 -3.0707 -1.4193 6652TIP3 OH290854 6.720 2.795 3.799 0.1467 -0.3834 0.3177 6652TIP3 H190855 6.782 2.752 3.741 -0.7834 1.2655 -2.0196 6652TIP3 H290856 6.634 2.779 3.759 -0.5143 0.9632 1.1066 6653TIP3 OH290857 4.220 1.877 4.935 0.5056 -0.2526 -0.3261 6653TIP3 H190858 4.293 1.824 4.968 -0.8780 -0.3901 2.7901 6653TIP3 H290859 4.146 1.815 4.930 0.4333 -0.0847 -3.2772 6654TIP3 OH290860 5.346 5.201 11.465 -0.2679 0.4169 -0.5861 6654TIP3 H190861 5.318 5.281 11.422 0.1275 1.1583 0.5005 6654TIP3 H290862 5.423 5.226 11.516 -0.1539 -0.6381 -0.2073 6655TIP3 OH290863 3.661 4.567 11.897 -0.4698 0.3690 0.1990 6655TIP3 H190864 3.705 4.616 11.966 0.5895 0.3661 -0.4550 6655TIP3 H290865 3.731 4.520 11.852 -1.3842 -1.3439 0.4693 6656TIP3 OH290866 0.872 1.187 5.278 0.2137 0.6886 0.2796 6656TIP3 H190867 0.916 1.104 5.264 0.9529 1.3023 -1.2270 6656TIP3 H290868 0.943 1.251 5.282 -0.4209 1.4465 -0.2693 6657TIP3 OH290869 4.468 10.317 4.763 -0.2292 0.2722 0.3031 6657TIP3 H190870 4.431 10.245 4.713 -0.5812 -1.8307 3.3397 6657TIP3 H290871 4.555 10.287 4.788 -0.1187 1.1701 1.0642 6658TIP3 OH290872 8.287 6.520 10.426 -0.1970 -0.1614 -0.1460 6658TIP3 H190873 8.273 6.430 10.455 -1.5591 0.0318 -0.1277 6658TIP3 H290874 8.380 6.537 10.444 -0.5390 -0.6091 2.5235 6659TIP3 OH290875 0.569 3.690 11.475 -0.2165 -0.3639 -0.1374 6659TIP3 H190876 0.621 3.642 11.410 -0.5869 -1.4032 0.3086 6659TIP3 H290877 0.614 3.676 11.558 -1.1118 -1.1476 0.2264 6660TIP3 OH290878 0.428 6.415 0.930 -0.1604 0.8421 -0.4117 6660TIP3 H190879 0.418 6.409 0.835 -0.2784 2.9415 -0.5911 6660TIP3 H290880 0.492 6.485 0.943 -0.3798 0.8055 1.0490 6661TIP3 OH290881 9.629 9.239 5.221 0.2879 0.6699 -0.3540 6661TIP3 H190882 9.694 9.267 5.157 0.6170 0.0953 -0.2807 6661TIP3 H290883 9.640 9.299 5.295 1.0594 0.3013 -0.1504 6662TIP3 OH290884 11.195 0.401 4.740 -0.1247 -0.1710 -0.4998 6662TIP3 H190885 11.253 0.411 4.815 2.5658 -0.3871 -2.4062 6662TIP3 H290886 11.122 0.460 4.759 0.2989 -0.4118 2.3458 6663TIP3 OH290887 1.037 5.487 5.177 0.2688 0.1047 0.1065 6663TIP3 H190888 0.962 5.429 5.179 -1.7796 2.4029 4.3626 6663TIP3 H290889 1.023 5.543 5.101 -1.3963 -0.6457 -0.1797 6664TIP3 OH290890 10.565 0.159 3.761 -0.4667 0.6807 -0.0473 6664TIP3 H190891 10.595 0.093 3.822 1.0994 0.1682 -1.2770 6664TIP3 H290892 10.477 0.132 3.737 -0.1716 -0.4915 0.1173 6665TIP3 OH290893 7.307 5.402 5.660 -0.4433 0.1499 0.1253 6665TIP3 H190894 7.245 5.334 5.636 -0.5511 0.7047 -1.2271 6665TIP3 H290895 7.279 5.479 5.611 -1.0735 1.5675 2.5496 6666TIP3 OH290896 8.448 0.343 10.015 0.2789 -0.2811 -0.0057 6666TIP3 H190897 8.471 0.413 10.075 1.5536 -0.4472 -0.2716 6666TIP3 H290898 8.529 0.294 10.003 -0.2103 -0.8760 -1.0321 6667TIP3 OH290899 2.958 2.278 10.875 -0.1102 -0.4227 -0.5505 6667TIP3 H190900 2.972 2.201 10.821 0.9454 -0.1044 -0.7520 6667TIP3 H290901 3.035 2.283 10.931 0.2394 0.9356 -1.1141 6668TIP3 OH290902 9.741 1.610 10.035 -0.2706 0.3069 -0.0739 6668TIP3 H190903 9.780 1.524 10.023 0.3408 0.3704 1.2558 6668TIP3 H290904 9.816 1.669 10.046 -0.4831 0.1117 4.8049 6669TIP3 OH290905 9.320 5.369 14.581 -0.2683 0.7572 0.2105 6669TIP3 H190906 9.359 5.453 14.557 -0.1553 0.4896 -0.5769 6669TIP3 H290907 9.256 5.352 14.511 0.2773 -0.1907 -0.0826 6670TIP3 OH290908 8.715 2.023 12.059 -0.0338 0.0489 -0.1305 6670TIP3 H190909 8.805 2.044 12.033 -0.1339 1.8534 0.8447 6670TIP3 H290910 8.712 1.927 12.060 1.9186 -0.0477 -0.0165 6671TIP3 OH290911 4.601 3.022 3.463 0.0325 0.0855 0.9504 6671TIP3 H190912 4.528 2.961 3.469 0.3595 -0.1884 2.6423 6671TIP3 H290913 4.654 2.988 3.390 -1.4888 0.3107 -0.3221 6672TIP3 OH290914 10.697 11.842 1.562 -0.0123 -0.0903 -0.7748 6672TIP3 H190915 10.779 11.824 1.607 -0.2596 0.7001 0.0270 6672TIP3 H290916 10.722 11.860 1.471 1.0247 2.6514 -0.0412 6673TIP3 OH290917 7.013 4.907 0.872 0.0277 -0.0940 0.2319 6673TIP3 H190918 7.087 4.939 0.924 1.1821 -2.3755 0.1370 6673TIP3 H290919 6.938 4.910 0.933 0.6183 0.4221 0.9547 6674TIP3 OH290920 1.096 9.156 4.893 0.6412 -0.1509 -0.2082 6674TIP3 H190921 1.156 9.159 4.968 -1.6589 0.0841 1.7259 6674TIP3 H290922 1.039 9.081 4.911 -1.9233 1.7174 -0.0610 6675TIP3 OH290923 11.805 2.732 9.641 -0.8094 -0.3913 0.0925 6675TIP3 H190924 11.860 2.808 9.620 -0.7701 -0.5562 -0.3981 6675TIP3 H290925 11.715 2.764 9.633 -0.8365 -0.9169 -2.1398 6676TIP3 OH290926 1.571 6.366 5.896 0.9472 -0.1116 -0.1065 6676TIP3 H190927 1.539 6.443 5.944 -1.3479 -0.3430 -1.1417 6676TIP3 H290928 1.660 6.390 5.869 0.1540 2.3646 -0.7567 6677TIP3 OH290929 10.634 3.820 12.736 -0.1607 0.2018 -0.1282 6677TIP3 H190930 10.655 3.910 12.759 -0.4465 0.1532 0.3550 6677TIP3 H290931 10.550 3.825 12.690 -0.6931 0.1019 0.7894 6678TIP3 OH290932 2.836 5.591 13.954 0.1293 -0.0417 -0.4438 6678TIP3 H190933 2.923 5.562 13.982 0.3027 0.8278 -0.0621 6678TIP3 H290934 2.776 5.529 13.995 0.4700 0.3610 0.7125 6679TIP3 OH290935 4.659 6.887 0.988 -0.5053 0.0046 -0.1215 6679TIP3 H190936 4.712 6.959 0.956 -1.3001 -0.8814 -3.8387 6679TIP3 H290937 4.721 6.830 1.034 0.3591 2.2951 1.7506 6680TIP3 OH290938 6.022 0.215 3.741 -0.2592 0.2955 0.2534 6680TIP3 H190939 6.093 0.273 3.713 -0.3071 0.2896 0.1179 6680TIP3 H290940 5.950 0.235 3.682 0.3266 -1.2485 -1.0424 6681TIP3 OH290941 11.179 0.407 4.234 -0.2940 0.5264 -0.8163 6681TIP3 H190942 11.141 0.414 4.322 -0.2337 1.1581 -0.8323 6681TIP3 H290943 11.272 0.428 4.247 -0.6328 2.5740 -1.2995 6682TIP3 OH290944 9.489 11.800 13.329 -0.8777 -0.4372 0.4853 6682TIP3 H190945 9.456 11.886 13.354 1.1155 0.5430 -0.0608 6682TIP3 H290946 9.497 11.805 13.233 -0.6779 -1.2205 0.4562 6683TIP3 OH290947 3.721 7.637 1.053 0.3642 -0.1431 0.4111 6683TIP3 H190948 3.675 7.716 1.025 0.8621 -0.3988 -1.2521 6683TIP3 H290949 3.808 7.667 1.080 0.5735 -0.1120 -0.2778 6684TIP3 OH290950 11.994 10.106 14.471 -0.0220 0.5436 -0.3155 6684TIP3 H190951 11.960 10.032 14.420 -0.2074 0.8958 -0.7094 6684TIP3 H290952 12.085 10.084 14.487 -1.0433 -1.9082 3.3591 6685TIP3 OH290953 2.199 0.378 0.004 -0.1610 0.0704 0.3027 6685TIP3 H190954 2.201 0.383 0.100 1.7481 0.5257 0.2794 6685TIP3 H290955 2.185 0.468 15.436 0.0764 0.0624 0.1581 6686TIP3 OH290956 4.209 11.346 14.803 -0.9405 0.0941 -0.0461 6686TIP3 H190957 4.275 11.407 14.770 0.8988 -1.8481 -0.1236 6686TIP3 H290958 4.232 11.262 14.765 -2.3012 -1.0451 1.4947 6687TIP3 OH290959 3.802 2.319 10.591 -0.3052 0.3857 -0.3418 6687TIP3 H190960 3.789 2.414 10.588 0.1221 0.5201 1.2383 6687TIP3 H290961 3.793 2.296 10.683 -0.3101 -1.1039 -0.6892 6688TIP3 OH290962 1.976 8.198 14.663 -0.3212 0.3858 0.4827 6688TIP3 H190963 1.991 8.261 14.592 1.6190 1.4838 1.7473 6688TIP3 H290964 2.058 8.199 14.713 -1.0276 -1.5690 1.8096 6689TIP3 OH290965 4.903 5.903 15.105 1.2078 -0.4368 -0.1982 6689TIP3 H190966 4.904 5.826 15.162 0.0135 0.2187 0.7644 6689TIP3 H290967 4.979 5.954 15.132 1.3582 -0.7364 -0.0547 6690TIP3 OH290968 1.899 1.888 4.832 -0.3623 0.1447 -0.0856 6690TIP3 H190969 1.940 1.961 4.879 -0.5023 -1.0858 2.1012 6690TIP3 H290970 1.960 1.867 4.761 0.9738 0.7064 0.8579 6691TIP3 OH290971 0.270 7.899 2.268 0.0037 0.5354 0.1757 6691TIP3 H190972 0.211 7.927 2.198 0.6469 -1.4119 -1.2397 6691TIP3 H290973 0.358 7.908 2.229 0.3698 -0.6017 0.7090 6692TIP3 OH290974 2.825 6.250 12.068 0.8454 -0.3676 0.2172 6692TIP3 H190975 2.849 6.185 12.134 2.1759 1.2049 1.3565 6692TIP3 H290976 2.730 6.241 12.059 0.9080 -1.9892 0.8142 6693TIP3 OH290977 7.503 1.846 12.699 0.4229 -0.1483 0.3959 6693TIP3 H190978 7.467 1.767 12.739 0.4361 0.4330 1.5780 6693TIP3 H290979 7.560 1.883 12.766 -0.7923 1.7105 0.4492 6694TIP3 OH290980 2.807 11.369 2.895 -0.1653 -0.3470 0.1838 6694TIP3 H190981 2.871 11.298 2.885 0.6582 0.1838 1.3681 6694TIP3 H290982 2.727 11.334 2.857 0.7032 -1.1996 -0.9559 6695TIP3 OH290983 1.519 6.071 14.903 -0.0518 0.0956 0.1622 6695TIP3 H190984 1.474 6.144 14.946 0.1875 1.2598 -1.4679 6695TIP3 H290985 1.484 6.070 14.814 -0.2905 -2.0309 0.2278 6696TIP3 OH290986 6.198 2.554 4.008 -0.1295 -0.0834 -0.3875 6696TIP3 H190987 6.218 2.464 3.982 -0.4899 0.0432 -1.1404 6696TIP3 H290988 6.280 2.587 4.044 0.2980 -0.3884 -1.0578 6697TIP3 OH290989 10.391 10.964 12.884 0.1130 0.2142 -0.2052 6697TIP3 H190990 10.300 10.948 12.907 0.0599 -0.6358 -0.9688 6697TIP3 H290991 10.439 10.893 12.927 0.1837 -0.4808 -1.3863 6698TIP3 OH290992 9.828 8.539 12.081 0.0146 0.6119 -0.2324 6698TIP3 H190993 9.846 8.448 12.059 2.0020 1.0906 -0.8128 6698TIP3 H290994 9.746 8.559 12.037 0.6921 -0.2817 -1.9805 6699TIP3 OH290995 10.375 2.006 10.263 -0.1734 -0.7376 0.1483 6699TIP3 H190996 10.288 2.045 10.269 0.3605 0.3913 0.8931 6699TIP3 H290997 10.377 1.965 10.177 -0.6082 1.3119 -0.9013 6700TIP3 OH290998 9.514 4.610 0.727 -0.0466 -0.2955 0.6449 6700TIP3 H190999 9.531 4.590 0.636 -0.7683 0.5819 0.2992 6700TIP3 H291000 9.578 4.558 0.776 -0.7013 -2.0289 -0.2602 6701TIP3 OH291001 10.406 7.353 0.822 0.0287 0.5259 -0.3997 6701TIP3 H191002 10.319 7.331 0.856 0.0341 0.5385 -0.3782 6701TIP3 H291003 10.463 7.283 0.855 -0.3672 -0.7006 -2.1894 6702TIP3 OH291004 0.006 3.572 12.521 0.2312 0.0281 0.2485 6702TIP3 H191005 0.088 3.614 12.547 -0.6331 1.2537 1.0679 6702TIP3 H291006 0.007 3.487 12.566 0.9394 0.1130 0.4067 6703TIP3 OH291007 8.018 8.512 14.011 0.3297 -0.2898 0.3600 6703TIP3 H191008 7.943 8.523 14.070 0.5138 -1.3431 0.8122 6703TIP3 H291009 8.040 8.601 13.984 -0.1862 0.1551 1.3485 6704TIP3 OH291010 3.691 9.102 13.834 0.4626 -0.0829 -0.6891 6704TIP3 H191011 3.668 9.019 13.875 0.4901 -1.4841 -3.2745 6704TIP3 H291012 3.645 9.168 13.885 -0.1388 -1.7324 1.0246 6705TIP3 OH291013 1.091 8.694 12.889 0.1606 0.4689 0.3658 6705TIP3 H191014 1.068 8.685 12.797 2.0389 -0.2921 -0.0500 6705TIP3 H291015 1.157 8.763 12.891 0.7500 -0.0980 1.0286 6706TIP3 OH291016 6.535 7.357 0.562 0.6858 0.2345 -0.4461 6706TIP3 H191017 6.582 7.409 0.497 0.4448 1.4152 0.3102 6706TIP3 H291018 6.461 7.411 0.587 0.8623 -0.1382 0.9454 6707TIP3 OH291019 8.833 3.791 11.164 -0.3757 -0.1099 -0.4860 6707TIP3 H191020 8.823 3.840 11.082 0.4103 0.3260 -0.3395 6707TIP3 H291021 8.811 3.855 11.232 -0.9276 -0.4411 -0.3476 6708TIP3 OH291022 8.970 6.581 13.294 -0.2715 -0.1051 0.7479 6708TIP3 H191023 8.901 6.623 13.346 -0.4401 1.0997 -0.3870 6708TIP3 H291024 9.031 6.546 13.359 -0.8317 0.7253 1.7602 6709TIP3 OH291025 4.167 7.058 13.454 -0.0733 0.4943 -0.8220 6709TIP3 H191026 4.252 7.099 13.438 -0.2587 1.5377 0.5877 6709TIP3 H291027 4.177 7.014 13.538 -0.4466 -0.8086 -1.4444 6710TIP3 OH291028 1.103 6.694 14.507 0.1387 -0.2518 -0.0804 6710TIP3 H191029 1.039 6.758 14.476 0.5331 -0.0472 -0.4984 6710TIP3 H291030 1.097 6.622 14.444 0.6633 -0.0116 -0.4117 6711TIP3 OH291031 10.100 10.057 5.506 0.1184 0.2236 -0.2552 6711TIP3 H191032 10.103 9.975 5.555 -2.0381 0.0439 -0.3334 6711TIP3 H291033 10.138 10.122 5.564 -0.9446 -0.2820 1.0473 6712TIP3 OH291034 9.164 7.930 3.767 0.6401 -0.0341 -0.4564 6712TIP3 H191035 9.212 7.847 3.768 -0.7663 -0.8729 -0.4126 6712TIP3 H291036 9.229 7.995 3.793 1.5621 -1.2372 0.3568 6713TIP3 OH291037 10.962 1.998 9.727 -0.4776 0.2752 0.1890 6713TIP3 H191038 10.916 1.917 9.751 -0.7962 0.5147 0.3923 6713TIP3 H291039 10.922 2.024 9.644 0.1347 -0.1688 -0.2569 6714TIP3 OH291040 7.255 11.928 13.694 -0.2361 0.3376 -0.4189 6714TIP3 H191041 7.182 11.923 13.631 -0.2017 0.2253 -0.4512 6714TIP3 H291042 7.329 11.890 13.646 -0.5571 -1.1431 0.1989 6715TIP3 OH291043 11.711 4.329 12.472 -0.4122 0.3058 -0.5764 6715TIP3 H191044 11.648 4.362 12.409 0.5022 -0.0632 -1.7132 6715TIP3 H291045 11.796 4.339 12.429 0.1404 -0.9228 0.1676 6716TIP3 OH291046 1.458 0.137 14.144 -0.1972 -0.2430 0.3582 6716TIP3 H191047 1.525 0.126 14.077 -0.8897 -1.4040 -0.1666 6716TIP3 H291048 1.422 0.050 14.157 -0.8132 0.1513 1.4866 6717TIP3 OH291049 11.333 10.138 14.747 -0.3376 0.4193 0.5865 6717TIP3 H191050 11.352 10.045 14.730 2.2933 0.8927 0.5363 6717TIP3 H291051 11.269 10.136 14.818 0.3000 -1.4542 1.1887 6718TIP3 OH291052 9.236 7.773 15.385 -0.1700 0.4122 -0.2424 6718TIP3 H191053 9.191 7.842 15.433 0.9490 0.2272 1.1597 6718TIP3 H291054 9.319 7.813 15.359 0.9649 -0.6267 1.5089 6719TIP3 OH291055 6.208 7.025 10.253 0.5373 -0.1141 -0.2472 6719TIP3 H191056 6.151 6.948 10.244 1.7561 -1.4011 2.1585 6719TIP3 H291057 6.169 7.090 10.195 -2.3999 -1.4705 0.0153 6720TIP3 OH291058 8.906 7.800 13.450 0.1417 0.2118 0.2007 6720TIP3 H191059 8.815 7.779 13.470 -0.2440 2.3665 1.0911 6720TIP3 H291060 8.934 7.733 13.388 -1.9707 -0.6393 0.0912 6721TIP3 OH291061 1.757 10.451 11.971 -0.3775 0.0616 0.0447 6721TIP3 H191062 1.789 10.541 11.974 1.2083 -0.4757 1.5037 6721TIP3 H291063 1.697 10.444 12.046 -0.1770 -0.1831 0.1871 6722TIP3 OH291064 5.512 6.204 13.306 0.1738 0.0400 0.1119 6722TIP3 H191065 5.529 6.224 13.214 -2.0467 1.7918 0.0017 6722TIP3 H291066 5.599 6.188 13.343 1.1034 -0.9542 -2.2997 6723TIP3 OH291067 5.991 7.107 3.213 0.6168 -0.3352 -0.4769 6723TIP3 H191068 5.928 7.141 3.276 0.4682 0.8879 -1.2588 6723TIP3 H291069 6.076 7.123 3.254 0.5144 0.2569 -0.4839 6724TIP3 OH291070 6.243 3.056 13.845 0.3710 -0.1067 0.1507 6724TIP3 H191071 6.303 3.094 13.781 1.9241 -1.5833 0.6737 6724TIP3 H291072 6.185 2.999 13.794 3.3727 -3.5309 0.1759 6725TIP3 OH291073 0.949 11.379 5.971 0.1638 -0.5746 0.2926 6725TIP3 H191074 0.976 11.371 5.880 0.6384 -2.5145 0.5561 6725TIP3 H291075 0.862 11.339 5.973 -0.9008 1.6097 0.2873 6726TIP3 OH291076 8.887 0.053 8.881 0.2868 -0.2042 0.1836 6726TIP3 H191077 8.831 0.055 8.803 0.3332 -0.5534 0.1413 6726TIP3 H291078 8.838 0.000 8.944 -0.5713 1.5204 1.0265 6727TIP3 OH291079 3.004 12.068 1.893 -0.7526 0.2774 -0.4511 6727TIP3 H191080 3.012 12.012 1.970 -0.3847 1.8549 0.7105 6727TIP3 H291081 2.913 12.057 1.865 -0.6182 -1.0798 -0.4366 6728TIP3 OH291082 1.313 1.949 13.887 0.1265 -0.5677 -0.1581 6728TIP3 H191083 1.405 1.951 13.861 0.0625 -2.5719 -0.7338 6728TIP3 H291084 1.310 1.993 13.971 1.7287 -0.9826 0.1431 6729TIP3 OH291085 1.674 9.356 3.765 -0.5634 -0.2085 0.2318 6729TIP3 H191086 1.654 9.308 3.685 -2.1458 0.2404 0.3370 6729TIP3 H291087 1.718 9.436 3.735 -0.3128 -0.4797 -0.1207 6730TIP3 OH291088 3.966 3.326 12.211 0.0029 -0.1709 -1.1552 6730TIP3 H191089 4.032 3.292 12.271 -0.5457 -1.3432 -1.1951 6730TIP3 H291090 4.009 3.398 12.165 0.1924 1.3327 1.2215 6731TIP3 OH291091 5.637 3.343 14.464 0.4533 0.3106 0.0233 6731TIP3 H191092 5.682 3.263 14.492 -2.0841 -0.9838 0.6363 6731TIP3 H291093 5.616 3.328 14.372 -1.7903 -0.7027 0.6282 6732TIP3 OH291094 0.724 1.680 2.168 0.5551 0.3500 0.2903 6732TIP3 H191095 0.765 1.599 2.137 0.5243 0.4618 -0.0383 6732TIP3 H291096 0.655 1.698 2.104 -1.5563 -1.0655 2.0064 6733TIP3 OH291097 8.329 4.541 1.787 0.1975 0.3074 -0.4635 6733TIP3 H191098 8.256 4.544 1.848 1.3712 1.2853 0.9687 6733TIP3 H291099 8.373 4.625 1.798 2.2011 -0.6893 -0.3798 6734TIP3 OH291100 5.015 10.626 10.495 0.7404 0.3878 -0.0697 6734TIP3 H191101 5.031 10.566 10.568 -0.5683 -0.8791 -0.7810 6734TIP3 H291102 4.925 10.655 10.507 0.3476 -0.2033 -1.4299 6735TIP3 OH291103 7.006 3.392 12.364 -0.1351 -0.0339 0.5832 6735TIP3 H191104 7.003 3.309 12.412 -1.2183 0.0451 0.6765 6735TIP3 H291105 6.919 3.430 12.376 0.1121 0.7711 -0.0743 6736TIP3 OH291106 5.966 5.644 4.999 0.2063 0.6606 -0.5864 6736TIP3 H191107 5.912 5.599 5.064 -0.6328 0.1489 -1.6055 6736TIP3 H291108 6.054 5.609 5.013 0.0065 0.4174 0.1434 6737TIP3 OH291109 10.014 4.171 10.182 -0.4322 0.3237 -0.8957 6737TIP3 H191110 9.921 4.146 10.188 -0.6714 0.1194 -3.8988 6737TIP3 H291111 10.024 4.206 10.094 2.6592 -0.9525 -1.1841 6738TIP3 OH291112 9.747 10.672 13.854 -0.7744 0.9659 0.1714 6738TIP3 H191113 9.738 10.594 13.909 1.8831 0.0485 -0.5265 6738TIP3 H291114 9.667 10.675 13.803 -0.7454 -1.6538 -0.1472 6739TIP3 OH291115 0.446 1.774 3.250 0.1833 -0.6087 0.1688 6739TIP3 H191116 0.492 1.694 3.223 -0.5219 -0.7759 -0.5663 6739TIP3 H291117 0.406 1.751 3.334 -1.2275 -1.5154 -0.7249 6740TIP3 OH291118 0.283 5.165 13.442 -0.2383 -0.0973 0.3750 6740TIP3 H191119 0.293 5.255 13.473 1.1274 -0.0176 -0.2198 6740TIP3 H291120 0.251 5.174 13.353 -2.5902 -0.2897 1.1471 6741TIP3 OH291121 0.155 7.863 3.591 -0.2476 -0.2183 -0.3199 6741TIP3 H191122 0.085 7.805 3.621 -0.0167 -0.5284 -0.3786 6741TIP3 H291123 0.133 7.948 3.629 -0.6439 -0.3175 -0.3198 6742TIP3 OH291124 4.655 3.407 13.499 -0.1220 0.4853 -0.3473 6742TIP3 H191125 4.677 3.466 13.571 1.6469 -1.3968 0.7506 6742TIP3 H291126 4.714 3.432 13.428 2.0076 -1.1202 0.7762 6743TIP3 OH291127 2.257 7.329 1.750 0.1372 -0.0885 0.0905 6743TIP3 H191128 2.351 7.321 1.761 0.2155 0.6575 0.0283 6743TIP3 H291129 2.234 7.410 1.796 -0.3468 0.1662 -0.5766 6744TIP3 OH291130 6.984 5.607 11.281 0.1207 -0.8220 0.0680 6744TIP3 H191131 6.923 5.538 11.255 -1.2466 0.1254 0.6595 6744TIP3 H291132 6.968 5.620 11.375 0.7295 -0.0569 0.0796 6745TIP3 OH291133 3.568 1.467 11.301 -0.4322 0.0271 -0.3126 6745TIP3 H191134 3.512 1.402 11.342 -0.3153 -1.0198 -1.7579 6745TIP3 H291135 3.532 1.551 11.330 -2.0416 -0.6316 -0.3003 6746TIP3 OH291136 9.411 5.363 9.864 -0.5048 0.3374 0.5104 6746TIP3 H191137 9.482 5.357 9.927 -0.5097 1.5061 0.6552 6746TIP3 H291138 9.417 5.452 9.830 -2.4963 0.7983 1.2581 6747TIP3 OH291139 8.908 4.083 9.386 -0.3568 -0.0586 -0.2942 6747TIP3 H191140 8.979 4.095 9.322 -0.6613 -0.3659 -0.6950 6747TIP3 H291141 8.920 4.155 9.448 0.6411 -0.4260 -0.0350 6748TIP3 OH291142 10.769 9.450 5.725 0.0369 -0.2745 0.4231 6748TIP3 H191143 10.836 9.494 5.777 2.4347 -1.9404 -1.0359 6748TIP3 H291144 10.721 9.397 5.789 0.7926 0.1585 1.3830 6749TIP3 OH291145 9.169 2.537 9.931 -0.2894 0.2368 -0.2727 6749TIP3 H191146 9.175 2.516 10.024 -1.6934 0.7672 -0.0352 6749TIP3 H291147 9.243 2.595 9.914 -1.7941 2.7991 1.3136 6750TIP3 OH291148 1.435 1.135 4.981 0.7772 -0.4560 -0.2870 6750TIP3 H191149 1.442 1.222 5.021 0.1090 -0.1498 -0.8051 6750TIP3 H291150 1.454 1.150 4.888 1.3141 -0.9848 -0.2696 6751TIP3 OH291151 8.966 9.097 0.498 -0.4199 0.1447 0.2173 6751TIP3 H191152 9.021 9.165 0.536 0.6183 -1.3028 1.4555 6751TIP3 H291153 8.890 9.143 0.463 -0.2222 1.8208 1.8547 6752TIP3 OH291154 2.911 7.811 3.446 -0.3312 -0.3136 0.8362 6752TIP3 H191155 2.877 7.841 3.361 1.5721 -0.4398 -0.0207 6752TIP3 H291156 2.956 7.729 3.426 1.1788 0.2575 1.7226 6753TIP3 OH291157 7.658 5.458 15.400 0.3086 0.0573 -0.9943 6753TIP3 H191158 7.624 5.521 15.336 0.9297 1.0716 -0.3569 6753TIP3 H291159 7.590 5.390 15.406 -1.8276 2.1374 0.4602 6754TIP3 OH291160 11.883 3.048 3.921 -0.1875 -0.1118 -0.0062 6754TIP3 H191161 11.817 2.984 3.950 -1.4177 0.7373 -0.8279 6754TIP3 H291162 11.846 3.086 3.841 0.4577 1.6920 0.5082 6755TIP3 OH291163 0.098 1.447 2.199 0.4046 0.4745 -0.0070 6755TIP3 H191164 0.123 1.378 2.261 0.1936 -1.5304 -2.0208 6755TIP3 H291165 0.168 1.512 2.205 0.2209 0.5286 2.5088 6756TIP3 OH291166 3.205 2.355 2.177 0.6227 0.6853 -0.2016 6756TIP3 H191167 3.275 2.420 2.170 0.7878 0.7123 1.3590 6756TIP3 H291168 3.132 2.402 2.218 -0.0188 0.4287 -1.0140 6757TIP3 OH291169 4.454 4.130 2.350 -0.1724 0.0483 0.4804 6757TIP3 H191170 4.398 4.113 2.426 0.2626 -0.2838 0.7388 6757TIP3 H291171 4.470 4.043 2.312 0.1132 0.1447 0.3770 6758TIP3 OH291172 8.980 10.382 4.124 0.0824 -0.7556 0.1834 6758TIP3 H191173 8.954 10.472 4.143 -2.8395 -0.1401 -4.8230 6758TIP3 H291174 9.056 10.392 4.065 -1.3043 -1.2752 -1.8057 6759TIP3 OH291175 11.391 1.526 2.261 -0.1547 0.2085 -0.6409 6759TIP3 H191176 11.301 1.493 2.262 -0.3124 0.5094 -2.5946 6759TIP3 H291177 11.422 1.511 2.172 1.2044 1.5273 -0.4314 6760TIP3 OH291178 8.015 5.695 2.544 -0.2126 0.5889 -0.7049 6760TIP3 H191179 8.028 5.632 2.472 1.9622 0.3588 -0.1522 6760TIP3 H291180 8.037 5.780 2.506 1.3069 0.4218 -0.2508 6761TIP3 OH291181 9.138 2.829 0.206 0.1144 -0.3255 0.1605 6761TIP3 H191182 9.199 2.756 0.198 -1.0815 -1.1928 -1.7543 6761TIP3 H291183 9.071 2.797 0.266 -0.5051 -0.9233 -0.8171 6762TIP3 OH291184 11.450 9.614 1.318 -0.0691 -0.1008 -0.3236 6762TIP3 H191185 11.439 9.527 1.354 -1.5005 0.5742 0.9750 6762TIP3 H291186 11.446 9.673 1.394 -1.4734 1.2481 -1.3628 6763TIP3 OH291187 5.515 9.800 14.406 0.7615 0.4269 0.0653 6763TIP3 H191188 5.516 9.887 14.368 -1.4733 0.0090 -1.1080 6763TIP3 H291189 5.606 9.769 14.399 1.2396 1.9922 -1.0664 6764TIP3 OH291190 0.414 2.983 2.808 0.2152 0.2684 -0.4625 6764TIP3 H191191 0.412 2.927 2.731 -2.5499 1.3648 -1.2974 6764TIP3 H291192 0.385 3.069 2.776 -1.3046 0.6805 1.8110 6765TIP3 OH291193 5.296 10.221 12.493 0.4720 0.3819 -0.6225 6765TIP3 H191194 5.285 10.316 12.504 -1.0431 0.2576 -0.8100 6765TIP3 H291195 5.268 10.204 12.403 -2.0918 -0.5818 0.2795 6766TIP3 OH291196 1.039 11.221 4.481 0.1871 -0.7425 -0.0383 6766TIP3 H191197 1.089 11.286 4.531 0.2982 0.3853 -1.5298 6766TIP3 H291198 0.949 11.232 4.510 0.3893 -0.8179 0.6339 6767TIP3 OH291199 0.662 10.463 2.908 0.3039 0.1612 -0.4785 6767TIP3 H191200 0.645 10.516 2.985 1.2130 -0.8914 0.4813 6767TIP3 H291201 0.700 10.523 2.844 -0.6051 1.0703 -0.1874 6768TIP3 OH291202 0.337 10.346 12.134 -0.5427 -0.1582 -0.9892 6768TIP3 H191203 0.267 10.371 12.074 -0.1688 -2.6312 -2.5892 6768TIP3 H291204 0.298 10.277 12.188 -1.2564 2.7370 2.6386 6769TIP3 OH291205 9.687 3.512 4.395 0.1373 -0.6420 0.1969 6769TIP3 H191206 9.597 3.511 4.363 -0.5170 -0.0025 1.9351 6769TIP3 H291207 9.732 3.447 4.340 -1.0655 -0.1323 -1.4975 6770TIP3 OH291208 10.717 10.622 13.201 0.1502 0.5790 0.3184 6770TIP3 H191209 10.730 10.527 13.196 -1.4819 0.3718 -0.6136 6770TIP3 H291210 10.678 10.637 13.287 1.4806 0.5754 0.9475 6771TIP3 OH291211 11.499 3.881 0.641 -0.6011 -0.3984 -0.1807 6771TIP3 H191212 11.557 3.861 0.714 -0.3308 0.8920 -0.0215 6771TIP3 H291213 11.537 3.836 0.566 0.4664 0.2176 -0.0188 6772TIP3 OH291214 11.238 5.617 5.116 -0.8512 0.2399 -0.3826 6772TIP3 H191215 11.299 5.690 5.126 -0.5913 -0.1316 0.9418 6772TIP3 H291216 11.213 5.620 5.024 1.2913 0.3017 -1.0240 6773TIP3 OH291217 11.467 2.762 0.103 -0.4081 0.7294 0.6302 6773TIP3 H191218 11.379 2.781 0.072 -0.1993 -0.1350 -0.5367 6773TIP3 H291219 11.480 2.822 0.177 -1.4483 1.8432 -0.0638 6774TIP3 OH291220 4.612 10.576 1.641 -0.1819 -0.1973 -0.5938 6774TIP3 H191221 4.625 10.601 1.732 1.2315 -0.9745 -0.5520 6774TIP3 H291222 4.533 10.522 1.641 -0.9506 0.9030 -0.0602 6775TIP3 OH291223 9.633 9.843 0.669 -0.3090 0.7291 0.1639 6775TIP3 H191224 9.717 9.850 0.623 -0.5658 0.9413 -0.2793 6775TIP3 H291225 9.570 9.884 0.610 -0.7810 0.2700 0.3424 6776TIP3 OH291226 8.406 5.984 12.334 0.1982 -0.4165 -0.1088 6776TIP3 H191227 8.430 5.930 12.410 2.3084 -0.3724 -0.6845 6776TIP3 H291228 8.465 5.956 12.264 -0.3327 0.9234 -1.1533 6777TIP3 OH291229 10.872 10.514 13.003 -0.1762 0.0965 0.0286 6777TIP3 H191230 10.818 10.519 12.925 -0.7199 -0.3251 0.3729 6777TIP3 H291231 10.855 10.427 13.039 0.8042 -0.0867 0.0923 6778TIP3 OH291232 1.628 5.896 4.951 0.0811 -0.5420 -0.2016 6778TIP3 H191233 1.652 5.946 5.029 -2.1866 0.5173 -0.0852 6778TIP3 H291234 1.584 5.818 4.985 -0.4790 -0.3147 -0.3781 6779TIP3 OH291235 2.562 5.093 13.125 0.3955 0.0275 -0.3846 6779TIP3 H191236 2.647 5.108 13.166 -1.2372 0.5699 3.1721 6779TIP3 H291237 2.504 5.158 13.165 -1.8804 -0.7907 -2.1092 6780TIP3 OH291238 6.643 3.763 13.661 1.0256 0.3331 0.2786 6780TIP3 H191239 6.624 3.687 13.606 1.1310 0.7513 -0.3440 6780TIP3 H291240 6.650 3.727 13.750 -2.8769 0.1094 0.6891 6781TIP3 OH291241 10.978 7.850 12.416 -0.5622 -0.5871 -0.8488 6781TIP3 H191242 10.903 7.792 12.428 -0.5234 -0.7831 -1.5184 6781TIP3 H291243 11.048 7.809 12.466 -1.1071 0.0263 0.4563 6782TIP3 OH291244 3.086 5.670 9.654 0.8782 0.1583 -0.7456 6782TIP3 H191245 3.027 5.608 9.697 0.1406 -0.1290 -2.1069 6782TIP3 H291246 3.044 5.755 9.665 0.8906 0.1426 -0.5731 6783TIP3 OH291247 2.083 6.223 13.320 -0.3847 -0.3429 -0.0907 6783TIP3 H191248 2.119 6.136 13.337 -2.2858 -1.3979 -1.0566 6783TIP3 H291249 2.023 6.239 13.393 -0.1838 0.0690 -0.0149 6784TIP3 OH291250 3.000 8.730 5.946 0.3269 0.6506 -0.2760 6784TIP3 H191251 3.010 8.636 5.960 1.0079 0.4972 -1.6026 6784TIP3 H291252 2.921 8.754 5.995 -0.0008 -0.6605 -0.1376 6785TIP3 OH291253 8.890 4.074 3.330 0.3144 -0.0109 -0.5656 6785TIP3 H191254 8.844 4.001 3.288 1.1294 -1.1221 0.4112 6785TIP3 H291255 8.880 4.147 3.269 -0.9630 -0.7872 -1.3339 6786TIP3 OH291256 2.967 7.890 13.611 0.2037 0.3220 -0.1316 6786TIP3 H191257 2.926 7.972 13.636 0.0118 1.5044 -3.7438 6786TIP3 H291258 2.997 7.904 13.521 1.5235 -3.0903 -0.3970 6787TIP3 OH291259 5.048 2.309 3.524 0.3442 -0.4006 0.0186 6787TIP3 H191260 5.029 2.312 3.430 -2.3071 0.5695 0.4914 6787TIP3 H291261 5.001 2.233 3.556 1.2743 -0.7549 0.5774 6788TIP3 OH291262 10.837 2.357 9.972 0.2334 -0.4917 0.1898 6788TIP3 H191263 10.742 2.353 9.983 0.0862 -0.5470 -0.9947 6788TIP3 H291264 10.850 2.405 9.890 1.0889 -3.0712 -1.3204 6789TIP3 OH291265 8.360 11.078 3.020 0.1861 0.1096 0.3342 6789TIP3 H191266 8.313 10.996 3.006 -1.9291 1.0665 1.3702 6789TIP3 H291267 8.299 11.146 2.992 1.6300 1.3836 0.1350 6790TIP3 OH291268 2.239 5.010 13.378 -0.3034 0.2766 -0.2715 6790TIP3 H191269 2.148 5.040 13.372 0.6642 3.4144 -1.1337 6790TIP3 H291270 2.278 5.066 13.445 0.6766 -2.2128 1.3984 6791TIP3 OH291271 8.083 6.632 11.831 -0.0650 0.0101 0.1811 6791TIP3 H191272 8.145 6.673 11.771 -0.7946 0.3970 -0.3286 6791TIP3 H291273 8.055 6.703 11.888 -1.0952 0.1754 -0.5021 6792TIP3 OH291274 3.694 1.724 12.797 -0.2324 -0.1146 -0.5124 6792TIP3 H191275 3.629 1.673 12.749 -1.3693 1.2737 -0.5104 6792TIP3 H291276 3.763 1.661 12.817 -1.8954 -1.8529 0.1406 6793TIP3 OH291277 8.471 8.868 15.153 -0.3523 0.3248 -0.1985 6793TIP3 H191278 8.523 8.916 15.218 0.7279 -0.4416 -0.4664 6793TIP3 H291279 8.448 8.935 15.088 -1.7103 1.1674 1.0810 6794TIP3 OH291280 2.132 0.741 14.021 -0.4025 0.2060 -0.3034 6794TIP3 H191281 2.070 0.677 13.987 -0.3225 -1.3949 2.2914 6794TIP3 H291282 2.201 0.747 13.954 -1.3454 -0.9924 -1.4200 6795TIP3 OH291283 7.737 0.514 13.716 -0.0961 0.2848 -0.0473 6795TIP3 H191284 7.790 0.591 13.736 0.0122 0.0550 0.5670 6795TIP3 H291285 7.648 0.548 13.709 0.2384 0.8641 -2.1908 6796TIP3 OH291286 3.178 11.734 13.211 -0.6383 -0.0272 0.4034 6796TIP3 H191287 3.158 11.825 13.236 -1.0425 0.1050 -0.3994 6796TIP3 H291288 3.255 11.712 13.264 0.9305 1.5889 -1.0846 6797TIP3 OH291289 5.616 0.030 11.250 0.5196 0.5988 0.3363 6797TIP3 H191290 5.532 0.006 11.211 0.4891 -0.9627 1.2875 6797TIP3 H291291 5.680 0.009 11.182 0.4854 -2.2700 1.0585 6798TIP3 OH291292 6.891 8.934 12.819 -0.7527 0.4268 0.5494 6798TIP3 H191293 6.947 8.885 12.879 -1.6728 0.1845 1.2336 6798TIP3 H291294 6.810 8.949 12.869 -1.1603 1.0776 -0.2852 6799TIP3 OH291295 11.279 7.968 1.385 -0.0072 -0.0612 -0.4955 6799TIP3 H191296 11.355 7.966 1.326 -0.4788 -0.0103 -1.1076 6799TIP3 H291297 11.255 8.060 1.389 0.2829 -0.0048 0.1240 6800TIP3 OH291298 1.852 3.590 14.150 -0.3690 -0.0431 1.1809 6800TIP3 H191299 1.858 3.564 14.242 0.3503 0.6898 1.3563 6800TIP3 H291300 1.942 3.582 14.117 0.0887 2.8415 1.4608 6801TIP3 OH291301 2.348 7.675 6.024 -0.2050 0.3930 0.3031 6801TIP3 H191302 2.372 7.724 5.946 -0.4434 0.8159 0.4958 6801TIP3 H291303 2.269 7.717 6.057 -0.9277 -0.6718 -0.0251 6802TIP3 OH291304 11.167 3.869 3.148 -0.3300 -0.3978 -0.2557 6802TIP3 H191305 11.175 3.881 3.243 1.3221 -0.4804 -0.3417 6802TIP3 H291306 11.105 3.937 3.120 -0.5983 -0.1720 0.8422 6803TIP3 OH291307 8.632 0.976 15.124 -0.3152 0.6366 -0.4221 6803TIP3 H191308 8.659 0.885 15.141 0.7281 1.3142 2.0629 6803TIP3 H291309 8.674 0.998 15.041 0.9836 -0.5879 -0.1437 6804TIP3 OH291310 11.330 8.302 13.947 -0.3116 -0.4341 0.0577 6804TIP3 H191311 11.255 8.350 13.913 0.1786 0.2848 -0.0191 6804TIP3 H291312 11.297 8.259 14.026 -0.4020 1.1199 0.8911 6805TIP3 OH291313 0.017 2.982 10.757 -0.2921 0.1525 0.0790 6805TIP3 H191314 0.072 3.061 10.758 -0.2783 0.1444 0.7787 6805TIP3 H291315 0.079 2.911 10.740 -0.2985 0.2849 -0.5153 6806TIP3 OH291316 0.657 10.850 1.168 0.2884 -0.3801 0.0338 6806TIP3 H191317 0.683 10.790 1.098 -1.9051 -0.2252 -0.9876 6806TIP3 H291318 0.709 10.929 1.153 -0.4545 -0.1934 -1.7337 6807TIP3 OH291319 1.027 3.290 14.912 -0.3443 0.2879 -0.3086 6807TIP3 H191320 1.097 3.343 14.951 0.2661 0.1983 -1.2469 6807TIP3 H291321 1.057 3.200 14.921 0.1757 0.3019 -1.6273 6808TIP3 OH291322 4.581 1.756 13.410 -0.6635 0.5244 0.0553 6808TIP3 H191323 4.611 1.730 13.323 -0.1242 -0.3501 0.4871 6808TIP3 H291324 4.542 1.843 13.398 0.3173 0.8483 -0.8728 6809TIP3 OH291325 7.328 1.362 3.317 -0.3628 0.0592 0.1652 6809TIP3 H191326 7.324 1.379 3.411 -1.8659 -0.1540 0.1577 6809TIP3 H291327 7.327 1.267 3.310 -2.2032 0.0747 -0.1057 6810TIP3 OH291328 4.584 5.963 12.656 0.4352 0.0717 0.4704 6810TIP3 H191329 4.528 5.892 12.688 -0.8272 -0.2095 -2.1158 6810TIP3 H291330 4.672 5.937 12.682 -0.1985 -1.5170 1.1827 6811TIP3 OH291331 0.539 0.653 1.829 -0.3706 -0.1996 0.2802 6811TIP3 H191332 0.596 0.724 1.856 -0.8674 0.2655 0.1221 6811TIP3 H291333 0.467 0.696 1.783 -1.4304 -0.6700 1.4269 6812TIP3 OH291334 9.684 5.416 3.548 -0.0148 -0.1593 -0.5124 6812TIP3 H191335 9.615 5.392 3.486 -0.1058 -1.4486 0.0638 6812TIP3 H291336 9.757 5.358 3.525 -0.0135 -0.5764 0.5016 6813TIP3 OH291337 2.380 10.143 3.955 -0.4950 0.3160 0.0713 6813TIP3 H191338 2.329 10.126 4.034 0.9705 1.8133 1.4333 6813TIP3 H291339 2.328 10.207 3.907 -1.0640 -0.0603 0.1728 6814TIP3 OH291340 9.638 9.615 12.719 0.4998 0.4502 0.0029 6814TIP3 H191341 9.690 9.695 12.712 -0.9451 1.4688 0.6277 6814TIP3 H291342 9.662 9.565 12.640 1.0357 1.7246 -0.6815 6815TIP3 OH291343 10.499 0.553 4.144 1.1468 0.4705 0.3303 6815TIP3 H191344 10.500 0.578 4.237 2.6641 1.5157 0.0776 6815TIP3 H291345 10.415 0.586 4.112 0.8806 0.6723 1.1982 6816TIP3 OH291346 5.766 9.881 0.574 -0.6121 0.4698 0.0595 6816TIP3 H191347 5.677 9.908 0.551 -1.7147 0.5657 3.7118 6816TIP3 H291348 5.760 9.785 0.582 -0.4766 0.5020 0.5720 6817TIP3 OH291349 1.994 11.425 11.662 0.0663 -0.4500 0.1362 6817TIP3 H191350 1.929 11.460 11.724 -0.1751 -0.5103 -0.0820 6817TIP3 H291351 1.942 11.373 11.601 0.5042 -2.0011 1.0138 6818TIP3 OH291352 10.859 8.165 10.799 0.4878 0.1411 -0.0644 6818TIP3 H191353 10.845 8.131 10.710 -0.6196 0.3517 0.0109 6818TIP3 H291354 10.777 8.146 10.845 0.7118 0.8443 0.6502 6819TIP3 OH291355 4.886 10.285 1.502 0.4399 0.0298 0.1332 6819TIP3 H191356 4.911 10.337 1.579 2.3555 0.1659 -0.5244 6819TIP3 H291357 4.826 10.219 1.536 -1.1642 1.9318 1.1955 6820TIP3 OH291358 9.735 5.831 1.034 0.2238 -0.2601 0.0393 6820TIP3 H191359 9.819 5.801 1.068 0.2229 -0.8131 -0.4304 6820TIP3 H291360 9.747 5.834 0.939 -0.4972 -1.0305 -0.0878 6821TIP3 OH291361 9.982 8.469 10.315 0.1150 0.0536 0.1639 6821TIP3 H191362 9.986 8.510 10.401 -0.3035 -1.7041 1.0623 6821TIP3 H291363 9.901 8.504 10.276 -0.7208 -0.5672 1.2714 6822TIP3 OH291364 5.586 0.825 1.537 0.4094 0.3563 0.1657 6822TIP3 H191365 5.604 0.915 1.510 -1.0549 0.3433 -0.9786 6822TIP3 H291366 5.672 0.786 1.552 1.0657 2.5469 2.8755 6823TIP3 OH291367 7.167 9.883 2.705 -0.0191 -0.1855 0.3107 6823TIP3 H191368 7.240 9.824 2.726 -0.1104 -1.0225 -1.5612 6823TIP3 H291369 7.105 9.870 2.777 0.0225 -2.3388 0.0367 6824TIP3 OH291370 6.822 4.905 4.501 -0.0704 -0.2877 0.4379 6824TIP3 H191371 6.761 4.832 4.510 1.5016 -1.9422 -1.3128 6824TIP3 H291372 6.837 4.935 4.591 -0.7587 -2.1681 1.2356 6825TIP3 OH291373 11.728 8.373 3.320 -0.1249 0.3069 0.1381 6825TIP3 H191374 11.706 8.363 3.228 0.5625 1.1646 -0.1357 6825TIP3 H291375 11.768 8.289 3.344 1.0727 0.5917 -0.7623 6826TIP3 OH291376 6.076 8.860 12.780 -0.0951 0.2436 -0.5025 6826TIP3 H191377 6.074 8.782 12.725 -2.6893 0.2999 -0.5731 6826TIP3 H291378 6.040 8.929 12.725 0.7206 1.1741 0.0820 6827TIP3 OH291379 11.812 11.206 14.959 -0.7724 -0.2084 0.1318 6827TIP3 H191380 11.798 11.118 14.993 -3.2663 0.4038 0.8996 6827TIP3 H291381 11.793 11.264 15.033 1.1074 1.0147 -0.2724 6828TIP3 OH291382 4.099 3.708 3.783 0.3172 0.9440 -0.5340 6828TIP3 H191383 4.035 3.665 3.727 0.0451 1.4352 -0.6071 6828TIP3 H291384 4.158 3.638 3.812 0.0438 0.5774 -0.8700 6829TIP3 OH291385 10.949 9.220 5.483 -1.2604 0.2197 0.3889 6829TIP3 H191386 10.970 9.129 5.505 -0.8843 -0.3135 -1.9315 6829TIP3 H291387 11.001 9.272 5.544 2.3339 -1.1205 -1.2772 6830TIP3 OH291388 0.163 3.808 12.669 0.7932 0.6368 0.3505 6830TIP3 H191389 0.089 3.832 12.725 0.1657 1.2487 -0.7023 6830TIP3 H291390 0.200 3.892 12.641 0.1679 0.4113 -1.3111 6831TIP3 OH291391 6.506 1.580 2.033 -0.3182 0.1643 0.2651 6831TIP3 H191392 6.552 1.538 2.106 -2.0159 -0.0004 1.3055 6831TIP3 H291393 6.541 1.538 1.955 1.3920 0.1811 0.9843 6832TIP3 OH291394 2.522 7.377 14.528 0.0509 0.2137 -0.1074 6832TIP3 H191395 2.499 7.463 14.493 -0.3134 -0.4174 -1.4759 6832TIP3 H291396 2.581 7.339 14.463 3.0733 0.7587 2.0975 6833TIP3 OH291397 1.295 7.916 13.850 -0.1598 0.1218 -0.4530 6833TIP3 H191398 1.211 7.935 13.892 -0.4348 -0.3125 -0.7882 6833TIP3 H291399 1.328 8.001 13.823 -0.5077 0.2959 -0.3419 6834TIP3 OH291400 5.444 3.654 10.942 -0.3758 0.6779 0.1286 6834TIP3 H191401 5.356 3.624 10.920 -0.6969 2.1088 -0.6903 6834TIP3 H291402 5.500 3.580 10.923 -1.1343 0.5339 -1.7258 6835TIP3 OH291403 2.507 2.672 9.242 -0.4436 0.0335 0.4672 6835TIP3 H191404 2.460 2.604 9.194 0.1906 1.2635 -2.1194 6835TIP3 H291405 2.596 2.639 9.250 0.1299 0.8881 -1.7251 6836TIP3 OH291406 8.358 3.784 10.269 0.0403 0.1917 0.2699 6836TIP3 H191407 8.344 3.715 10.334 0.5340 1.1137 1.4086 6836TIP3 H291408 8.301 3.856 10.299 -1.5666 -0.1814 -1.6966 6837TIP3 OH291409 9.444 1.032 3.988 -0.4105 -0.3921 -0.1361 6837TIP3 H191410 9.535 1.052 4.009 -0.5363 -0.6686 0.7020 6837TIP3 H291411 9.396 1.110 4.016 -0.4183 -0.1878 -0.7107 6838TIP3 OH291412 2.559 3.043 11.834 -0.1680 -0.6816 0.4236 6838TIP3 H191413 2.478 2.997 11.856 -0.6649 0.2258 0.5594 6838TIP3 H291414 2.618 2.975 11.803 -1.5063 -1.1733 -1.1838 6839TIP3 OH291415 9.486 4.826 1.114 0.0109 0.0907 -0.4128 6839TIP3 H191416 9.397 4.841 1.081 -0.5920 -1.8269 0.2081 6839TIP3 H291417 9.531 4.782 1.043 0.5236 1.1119 -0.7479 6840TIP3 OH291418 5.023 10.171 10.508 0.2706 0.0436 -0.2098 6840TIP3 H191419 5.053 10.105 10.445 0.3815 -1.8975 1.7380 6840TIP3 H291420 4.933 10.189 10.482 -0.4277 -2.3560 0.2419 6841TIP3 OH291421 5.561 0.300 13.391 0.1903 0.2754 0.2997 6841TIP3 H191422 5.484 0.348 13.361 -1.4327 -2.1250 0.4202 6841TIP3 H291423 5.579 0.335 13.478 0.3370 2.0396 -0.3901 6842TIP3 OH291424 9.200 9.668 3.616 0.1204 0.0682 0.5227 6842TIP3 H191425 9.253 9.651 3.538 -1.3410 0.6823 -0.6516 6842TIP3 H291426 9.254 9.725 3.670 1.2757 -0.6100 0.1089 6843TIP3 OH291427 7.762 1.597 14.169 -0.0905 0.4380 0.5140 6843TIP3 H191428 7.793 1.686 14.182 -0.5797 0.7689 -0.4991 6843TIP3 H291429 7.812 1.564 14.094 -2.6475 1.2885 -1.7469 6844TIP3 OH291430 8.412 1.318 12.518 -0.2608 0.3169 -0.2401 6844TIP3 H191431 8.393 1.227 12.494 0.2909 0.7300 -2.5378 6844TIP3 H291432 8.335 1.367 12.488 0.2786 0.8181 -0.8590 6845TIP3 OH291433 10.283 8.178 0.476 -0.2683 -0.0891 0.3938 6845TIP3 H191434 10.370 8.151 0.445 0.0117 0.8844 0.2758 6845TIP3 H291435 10.274 8.138 0.562 0.9335 0.9843 1.0597 6846TIP3 OH291436 0.304 6.338 4.196 -0.4989 0.9369 0.1457 6846TIP3 H191437 0.356 6.353 4.117 -1.3111 -0.0695 -0.6114 6846TIP3 H291438 0.213 6.341 4.165 -0.8202 0.4602 1.0349 6847TIP3 OH291439 3.501 5.874 10.860 0.1530 0.2023 0.1706 6847TIP3 H191440 3.541 5.789 10.844 -1.0105 -0.2059 -0.7164 6847TIP3 H291441 3.566 5.922 10.911 0.5239 -1.4701 1.3513 6848TIP3 OH291442 2.021 11.257 13.555 -0.4776 0.6671 0.1191 6848TIP3 H191443 2.025 11.178 13.501 0.5662 0.8719 -0.1207 6848TIP3 H291444 2.016 11.224 13.645 0.6227 0.3197 0.0615 6849TIP3 OH291445 11.091 3.165 10.068 0.0302 -0.7507 0.2640 6849TIP3 H191446 11.103 3.135 9.978 -0.4562 -0.0879 -0.0297 6849TIP3 H291447 11.137 3.248 10.072 -0.3627 -0.5432 0.4914 6850TIP3 OH291448 10.647 12.042 9.730 -0.3664 0.3276 0.2867 6850TIP3 H191449 10.587 12.109 9.697 -1.3005 0.0939 1.4670 6850TIP3 H291450 10.687 12.006 9.651 -0.2400 1.8930 -0.4042 6851TIP3 OH291451 6.490 2.453 5.717 -0.3401 -0.8955 0.1065 6851TIP3 H191452 6.464 2.537 5.754 1.1321 -0.9142 1.2584 6851TIP3 H291453 6.460 2.388 5.781 -3.1347 -1.4848 -1.6310 6852TIP3 OH291454 11.966 2.573 10.263 -0.2126 0.2517 -0.0641 6852TIP3 H191455 11.883 2.530 10.283 1.3582 -1.8079 2.7043 6852TIP3 H291456 11.957 2.662 10.299 -0.7421 -0.4260 1.5484 6853TIP3 OH291457 7.461 1.577 12.297 0.1040 -0.1606 -0.0267 6853TIP3 H191458 7.556 1.590 12.299 0.0862 0.1250 -0.6740 6853TIP3 H291459 7.446 1.501 12.352 0.9368 -1.4371 -1.4692 6854TIP3 OH291460 0.605 4.777 6.076 0.2175 -0.7048 0.1007 6854TIP3 H191461 0.510 4.778 6.088 0.2118 0.3673 0.0301 6854TIP3 H291462 0.639 4.829 6.148 0.8708 -2.1689 0.9090 6855TIP3 OH291463 7.023 11.539 1.717 0.4674 0.0351 -0.0895 6855TIP3 H191464 6.994 11.448 1.724 0.8815 -0.0418 0.8280 6855TIP3 H291465 7.077 11.541 1.638 1.5408 -0.8490 0.5799 6856TIP3 OH291466 2.949 8.143 10.533 0.4238 -0.4029 -0.6373 6856TIP3 H191467 2.900 8.214 10.491 0.7001 1.4349 1.9142 6856TIP3 H291468 2.881 8.086 10.569 0.0919 0.6852 0.5646 6857TIP3 OH291469 3.838 10.940 4.985 -0.4970 -0.0416 0.4622 6857TIP3 H191470 3.913 10.899 5.027 -0.1755 1.3686 1.3065 6857TIP3 H291471 3.812 10.878 4.916 -0.9345 -2.3529 2.5743 6858TIP3 OH291472 2.453 2.897 12.733 0.2914 0.3497 0.4699 6858TIP3 H191473 2.423 2.986 12.712 -0.5033 -0.2023 -0.8302 6858TIP3 H291474 2.542 2.893 12.696 0.7873 0.9508 1.5401 6859TIP3 OH291475 8.714 5.851 11.845 -0.2644 0.1182 -0.2769 6859TIP3 H191476 8.724 5.872 11.937 -2.5167 0.2655 -0.0086 6859TIP3 H291477 8.658 5.773 11.844 1.0889 -0.8907 -1.4985 6860TIP3 OH291478 2.002 10.756 4.398 0.0711 0.0439 -0.3300 6860TIP3 H191479 2.092 10.785 4.384 0.2936 -0.3943 0.1489 6860TIP3 H291480 1.973 10.723 4.313 0.4862 -0.1396 -0.4013 6861TIP3 OH291481 6.824 5.427 2.402 0.3517 -0.4588 0.3630 6861TIP3 H191482 6.796 5.450 2.313 1.2567 -1.9703 -0.3577 6861TIP3 H291483 6.883 5.498 2.427 -0.0033 0.0466 -0.1914 6862TIP3 OH291484 6.132 7.693 10.926 0.3732 0.5623 -0.2376 6862TIP3 H191485 6.207 7.639 10.948 1.6530 0.6769 -3.7157 6862TIP3 H291486 6.168 7.781 10.914 -0.5357 0.8938 -0.6725 6863TIP3 OH291487 3.015 2.704 2.492 0.0345 -0.2765 -0.2469 6863TIP3 H191488 2.946 2.671 2.435 -1.1258 2.3195 -0.4804 6863TIP3 H291489 3.096 2.687 2.444 -0.5667 -1.6348 -0.8421 6864TIP3 OH291490 7.588 8.198 11.777 -0.0474 0.0004 0.6350 6864TIP3 H191491 7.514 8.259 11.775 -0.0247 0.0369 0.8301 6864TIP3 H291492 7.593 8.170 11.869 0.9822 0.9753 0.8860 6865TIP3 OH291493 10.148 12.003 9.867 -0.2334 -0.2443 -0.1970 6865TIP3 H191494 10.054 11.982 9.866 -0.1919 -0.4279 -0.4216 6865TIP3 H291495 10.173 12.004 9.774 0.2074 -1.2048 -0.1004 6866TIP3 OH291496 1.571 2.117 4.987 -0.0311 -0.4732 0.2393 6866TIP3 H191497 1.649 2.110 4.932 -1.4329 0.2609 -1.9379 6866TIP3 H291498 1.537 2.205 4.970 -0.7611 -0.3817 1.9794 6867TIP3 OH291499 1.927 7.715 3.309 -0.0339 -0.0482 -0.0568 6867TIP3 H191500 1.973 7.795 3.283 -0.2870 0.4613 1.0026 6867TIP3 H291501 1.988 7.672 3.370 0.0658 -0.6240 -0.5573 6868TIP3 OH291502 2.315 4.447 12.021 0.6114 -0.6071 0.4711 6868TIP3 H191503 2.347 4.537 12.009 -4.0633 1.1809 -0.9628 6868TIP3 H291504 2.273 4.449 12.108 -0.0926 -1.1481 0.1520 6869TIP3 OH291505 2.917 2.976 0.358 -0.2753 0.1839 0.1940 6869TIP3 H191506 2.893 3.046 0.298 0.3226 0.4981 0.3073 6869TIP3 H291507 3.007 2.997 0.384 0.3372 -1.2362 -0.6501 6870TIP3 OH291508 10.326 9.166 11.129 -0.4102 0.5368 -0.2145 6870TIP3 H191509 10.348 9.090 11.183 -1.8750 0.0753 -0.2490 6870TIP3 H291510 10.355 9.241 11.182 -1.5210 0.0808 1.1033 6871TIP3 OH291511 5.748 6.000 13.668 -0.3144 0.2148 0.4768 6871TIP3 H191512 5.689 5.974 13.597 1.5151 -0.9255 -0.7008 6871TIP3 H291513 5.707 6.078 13.706 -1.1146 1.2116 -2.2084 6872TIP3 OH291514 9.916 4.520 4.666 0.3417 -0.0271 0.6061 6872TIP3 H191515 9.951 4.432 4.681 0.6273 -0.3680 -1.7722 6872TIP3 H291516 9.834 4.522 4.717 0.0931 -1.8308 0.3420 6873TIP3 OH291517 4.312 3.087 3.743 0.1696 -0.6890 0.2123 6873TIP3 H191518 4.390 3.102 3.796 -0.3744 2.0080 0.4192 6873TIP3 H291519 4.324 3.144 3.667 -1.5565 -0.2168 0.2508 6874TIP3 OH291520 3.522 7.204 15.126 -0.3690 -0.3188 -0.6231 6874TIP3 H191521 3.531 7.109 15.123 -0.6626 -0.3585 -0.3657 6874TIP3 H291522 3.438 7.218 15.171 -0.1120 0.0684 -0.2588 6875TIP3 OH291523 12.101 5.789 2.154 0.1135 -0.6205 0.0084 6875TIP3 H191524 12.019 5.837 2.162 0.4057 0.1325 -1.1795 6875TIP3 H291525 0.032 5.823 2.225 0.2988 0.8367 -0.7784 6876TIP3 OH291526 8.324 2.584 14.251 0.2477 -0.5640 -0.3295 6876TIP3 H191527 8.324 2.571 14.346 -0.8401 -0.0838 -0.2517 6876TIP3 H291528 8.358 2.502 14.216 -0.7511 -1.3263 0.4149 6877TIP3 OH291529 7.275 4.122 0.758 0.1658 0.2695 0.3330 6877TIP3 H191530 7.366 4.131 0.730 -0.5185 2.5313 -1.4059 6877TIP3 H291531 7.259 4.028 0.758 1.5248 -0.0786 -2.8182 6878TIP3 OH291532 4.256 8.082 12.298 0.4573 0.3266 -0.2813 6878TIP3 H191533 4.206 8.164 12.301 0.5030 0.3330 1.0580 6878TIP3 H291534 4.212 8.030 12.232 -1.5940 0.1916 1.0890 6879TIP3 OH291535 1.775 4.696 12.608 0.5908 -0.0583 -0.0988 6879TIP3 H191536 1.828 4.775 12.618 -1.8084 1.7939 -1.0058 6879TIP3 H291537 1.744 4.676 12.697 0.5642 0.5201 0.0265 6880TIP3 OH291538 7.411 2.272 15.256 0.1427 -0.2950 0.1992 6880TIP3 H191539 7.318 2.292 15.267 0.1410 0.3115 -0.8342 6880TIP3 H291540 7.421 2.185 15.294 -0.8233 -0.3183 0.4329 6881TIP3 OH291541 1.648 10.406 15.210 0.4765 -0.1213 0.0574 6881TIP3 H191542 1.618 10.420 15.300 -0.5659 -0.2855 -0.2450 6881TIP3 H291543 1.743 10.398 15.217 0.9143 3.6363 0.6992 6882TIP3 OH291544 8.930 11.165 2.775 0.7164 0.2905 0.5476 6882TIP3 H191545 8.900 11.130 2.858 0.8366 1.6539 1.1835 6882TIP3 H291546 9.025 11.174 2.785 0.6480 1.0995 0.5185 6883TIP3 OH291547 1.282 7.084 0.926 -0.3095 0.1011 0.4770 6883TIP3 H191548 1.301 7.026 0.852 -0.9525 -0.2206 0.5621 6883TIP3 H291549 1.228 7.153 0.889 0.0538 0.3903 0.4784 6884TIP3 OH291550 1.388 9.664 5.007 -0.7852 0.1076 0.3505 6884TIP3 H191551 1.321 9.716 4.963 -0.1582 2.1838 1.7321 6884TIP3 H291552 1.398 9.705 5.093 2.2126 -0.1448 0.2269 6885TIP3 OH291553 6.990 10.762 12.818 0.6901 -0.2486 -0.2957 6885TIP3 H191554 6.918 10.742 12.757 -0.6712 0.7539 0.9095 6885TIP3 H291555 6.962 10.842 12.862 1.9135 -0.6192 1.2207 6886TIP3 OH291556 6.766 7.755 15.073 0.1995 -0.2664 0.4761 6886TIP3 H191557 6.699 7.819 15.049 1.2925 0.5554 -0.4686 6886TIP3 H291558 6.721 7.695 15.132 -1.8637 -0.7821 -1.4732 6887TIP3 OH291559 11.210 1.763 10.170 -0.1466 0.0634 0.2617 6887TIP3 H191560 11.184 1.841 10.219 -0.4422 -0.4496 0.9275 6887TIP3 H291561 11.178 1.779 10.081 1.8148 1.7429 -0.2468 6888TIP3 OH291562 5.888 7.345 5.817 -0.2791 0.0339 0.8074 6888TIP3 H191563 5.944 7.275 5.785 0.2082 -0.1359 1.9880 6888TIP3 H291564 5.814 7.347 5.755 0.2644 -0.7501 0.1166 6889TIP3 OH291565 7.027 3.418 1.495 0.1656 -0.5518 -0.1112 6889TIP3 H191566 7.122 3.412 1.488 0.1034 -0.5113 -1.3330 6889TIP3 H291567 7.011 3.482 1.564 1.0166 -0.6486 0.1885 6890TIP3 OH291568 4.313 3.280 14.694 -0.3367 0.4002 0.4816 6890TIP3 H191569 4.374 3.331 14.746 -0.7563 -0.6507 2.0694 6890TIP3 H291570 4.228 3.322 14.708 -0.3766 0.3957 0.2598 6891TIP3 OH291571 2.934 4.967 11.946 0.0355 -0.3689 0.4512 6891TIP3 H191572 2.966 4.992 12.032 0.4815 -1.7922 0.7271 6891TIP3 H291573 2.995 5.009 11.885 0.6418 -0.5947 0.8869 6892TIP3 OH291574 10.530 5.030 4.125 -0.0374 0.2894 -0.3180 6892TIP3 H191575 10.554 5.013 4.216 0.8039 0.5688 -0.4748 6892TIP3 H291576 10.506 4.945 4.089 0.4214 0.0525 -0.0617 6893TIP3 OH291577 1.927 8.104 13.654 0.3122 -0.6218 -0.5272 6893TIP3 H191578 1.884 8.056 13.584 -0.3579 1.4403 -1.5856 6893TIP3 H291579 1.857 8.150 13.699 0.7768 -1.5929 1.3127 6894TIP3 OH291580 1.623 5.425 11.133 0.0927 0.0486 0.5599 6894TIP3 H191581 1.632 5.412 11.227 -1.1321 -1.7019 0.4812 6894TIP3 H291582 1.649 5.342 11.095 -1.4207 0.0366 -0.5116 6895TIP3 OH291583 0.759 1.333 13.376 -0.1384 -0.1665 -0.0677 6895TIP3 H191584 0.687 1.337 13.313 -1.1692 0.2385 1.1200 6895TIP3 H291585 0.727 1.278 13.447 0.0939 1.3226 1.2475 6896TIP3 OH291586 11.765 3.910 2.221 0.4540 0.1613 -0.2510 6896TIP3 H191587 11.731 3.905 2.131 0.4854 1.1041 -0.3269 6896TIP3 H291588 11.723 3.836 2.266 0.1759 -0.1230 -0.9512 6897TIP3 OH291589 0.889 2.649 14.527 -0.6227 0.1301 -0.4245 6897TIP3 H191590 0.831 2.656 14.603 0.2899 -0.2995 0.3322 6897TIP3 H291591 0.830 2.630 14.454 -2.2390 5.5609 -0.9709 6898TIP3 OH291592 10.357 2.227 1.742 -0.0722 -0.1699 -0.3351 6898TIP3 H191593 10.301 2.304 1.742 -0.7444 -0.6291 1.0157 6898TIP3 H291594 10.440 2.257 1.704 -0.4269 1.1288 -0.1085 6899TIP3 OH291595 5.406 4.801 10.731 0.6244 0.1758 0.1589 6899TIP3 H191596 5.423 4.795 10.825 0.5570 -0.4995 0.1274 6899TIP3 H291597 5.452 4.881 10.704 0.0004 0.8061 0.9025 6900TIP3 OH291598 0.722 9.912 11.548 0.4068 0.1686 -0.5914 6900TIP3 H191599 0.794 9.923 11.610 1.6902 -1.2593 -1.7529 6900TIP3 H291600 0.741 9.973 11.477 1.5651 -1.5168 -1.8001 6901TIP3 OH291601 3.496 4.732 11.143 -0.0952 0.1727 0.0010 6901TIP3 H191602 3.571 4.728 11.202 -0.7659 0.5164 0.8957 6901TIP3 H291603 3.465 4.642 11.136 0.9715 -0.1441 -1.1655 6902TIP3 OH291604 2.998 12.010 14.589 -0.1611 0.0906 0.1053 6902TIP3 H191605 2.927 11.951 14.614 0.2689 -0.2738 0.4869 6902TIP3 H291606 3.067 11.952 14.557 -0.3434 0.4897 -1.0716 6903TIP3 OH291607 0.910 0.836 10.676 -0.2798 0.1434 0.1765 6903TIP3 H191608 0.992 0.836 10.726 0.9445 -0.6793 -1.7387 6903TIP3 H291609 0.890 0.743 10.663 -2.0517 0.3008 1.3456 6904TIP3 OH291610 0.942 7.853 13.732 0.0366 0.0301 -0.0137 6904TIP3 H191611 1.024 7.884 13.770 1.0400 -1.7373 -0.6085 6904TIP3 H291612 0.888 7.828 13.807 -0.0968 1.4949 0.3929 6905TIP3 OH291613 11.127 7.570 13.510 0.4023 -0.1288 -0.0016 6905TIP3 H191614 11.156 7.627 13.439 -0.3008 0.3793 0.1112 6905TIP3 H291615 11.032 7.578 13.509 0.2148 -2.0055 -0.5741 6906TIP3 OH291616 9.120 11.618 9.516 -0.1153 -0.3813 -0.0319 6906TIP3 H191617 9.141 11.612 9.423 -1.2429 0.5085 -0.3654 6906TIP3 H291618 9.180 11.685 9.550 1.0912 -1.5156 0.1573 6907TIP3 OH291619 5.012 5.892 0.827 -0.0525 -0.3890 0.5389 6907TIP3 H191620 5.086 5.949 0.846 0.1976 -0.0880 -1.1673 6907TIP3 H291621 4.968 5.880 0.911 2.2611 -1.0702 1.7294 6908TIP3 OH291622 4.441 2.848 4.492 0.6804 0.1454 -0.1833 6908TIP3 H191623 4.386 2.770 4.479 1.7586 -0.6808 0.0683 6908TIP3 H291624 4.501 2.823 4.562 3.3184 -0.0836 -2.3702 6909TIP3 OH291625 6.948 3.103 11.304 0.0931 0.3483 -0.2706 6909TIP3 H191626 6.934 3.174 11.241 -0.1765 2.1796 1.7489 6909TIP3 H291627 6.867 3.052 11.302 -2.0367 3.2965 2.0323 6910TIP3 OH291628 2.916 1.491 3.375 -0.0627 -0.2315 0.0082 6910TIP3 H191629 2.999 1.470 3.417 -0.4069 0.6879 1.2336 6910TIP3 H291630 2.920 1.585 3.359 -0.4391 -0.3618 -0.9512 6911TIP3 OH291631 3.616 11.658 15.401 0.1243 0.0265 -0.6435 6911TIP3 H191632 3.685 11.717 15.373 1.1290 -0.7965 -0.0112 6911TIP3 H291633 3.582 11.620 15.320 0.1782 0.6830 -0.9816 6912TIP3 OH291634 11.433 2.583 0.481 -0.1322 0.5288 -0.6746 6912TIP3 H191635 11.408 2.669 0.448 1.0100 -0.0182 -3.2643 6912TIP3 H291636 11.417 2.523 0.407 0.9890 -1.1135 0.3393 6913TIP3 OH291637 6.860 4.744 13.278 -0.4159 0.2778 0.0538 6913TIP3 H191638 6.940 4.786 13.247 -1.2837 -0.3439 -3.3851 6913TIP3 H291639 6.789 4.795 13.239 -1.5709 -1.6332 -0.4707 6914TIP3 OH291640 8.781 2.872 12.866 0.1174 -0.7116 0.2981 6914TIP3 H191641 8.691 2.843 12.883 0.0031 -1.3650 -1.2970 6914TIP3 H291642 8.836 2.800 12.896 0.0700 -0.7467 0.3004 6915TIP3 OH291643 4.866 6.666 13.453 -0.1446 -0.2683 -0.0830 6915TIP3 H191644 4.817 6.727 13.508 -0.8796 0.1078 -1.1132 6915TIP3 H291645 4.949 6.711 13.436 0.2199 -0.5195 0.9339 6916TIP3 OH291646 8.345 2.820 9.673 0.1311 -0.5225 -0.1834 6916TIP3 H191647 8.262 2.830 9.720 -0.5413 0.0601 -1.4605 6916TIP3 H291648 8.411 2.835 9.741 -0.7199 -2.8238 1.2863 6917TIP3 OH291649 6.886 6.764 13.476 -0.0375 -0.1443 0.5745 6917TIP3 H191650 6.835 6.787 13.553 -0.9794 0.0915 -0.0903 6917TIP3 H291651 6.828 6.785 13.402 1.0388 0.1497 -0.2105 6918TIP3 OH291652 3.198 5.987 11.829 0.3127 -0.5431 0.2259 6918TIP3 H191653 3.153 6.057 11.877 0.7003 0.6855 -1.1469 6918TIP3 H291654 3.143 5.971 11.753 1.5104 0.0807 -0.7972 6919TIP3 OH291655 8.466 11.576 4.961 -0.0340 -0.1816 0.3183 6919TIP3 H191656 8.434 11.586 5.050 -0.8309 -0.5019 0.0738 6919TIP3 H291657 8.556 11.609 4.964 0.3702 -1.3052 1.5152 6920TIP3 OH291658 10.792 2.536 13.220 0.3636 -0.0975 0.2423 6920TIP3 H191659 10.717 2.512 13.275 0.8297 0.1101 0.9837 6920TIP3 H291660 10.802 2.462 13.160 -0.5525 -0.0428 0.0065 6921TIP3 OH291661 11.383 0.632 4.739 0.1207 -0.1512 0.5803 6921TIP3 H191662 11.455 0.671 4.689 -0.2439 -1.2400 -0.8768 6921TIP3 H291663 11.366 0.549 4.695 0.0745 -1.4088 2.8389 6922TIP3 OH291664 0.595 6.970 2.743 -0.3483 0.0031 -0.1026 6922TIP3 H191665 0.672 6.949 2.796 0.2449 -0.6783 -1.2039 6922TIP3 H291666 0.595 7.065 2.737 0.3813 0.0107 -0.0556 6923TIP3 OH291667 1.437 5.595 4.488 0.0035 -0.2669 -0.3932 6923TIP3 H191668 1.360 5.556 4.529 -0.2709 -0.4689 -1.0839 6923TIP3 H291669 1.507 5.586 4.554 -1.0419 1.8468 1.1244 6924TIP3 OH291670 8.880 7.531 4.135 -0.2689 0.0487 0.3422 6924TIP3 H191671 8.896 7.446 4.096 -0.9142 -1.0034 2.2481 6924TIP3 H291672 8.787 7.530 4.158 0.5499 -0.5514 4.2996 6925TIP3 OH291673 10.707 9.753 14.982 0.4113 -0.1511 -0.0627 6925TIP3 H191674 10.683 9.829 15.034 0.3595 -0.0880 -0.1774 6925TIP3 H291675 10.634 9.741 14.921 -0.3314 -1.2347 0.9821 6926TIP3 OH291676 11.284 8.475 11.053 -0.2223 -0.3880 -0.3032 6926TIP3 H191677 11.296 8.437 11.140 -0.8374 0.3243 0.1047 6926TIP3 H291678 11.338 8.554 11.055 -0.4884 -0.2026 -0.4541 6927TIP3 OH291679 11.203 0.424 15.206 0.0033 0.4904 -0.1250 6927TIP3 H191680 11.240 0.366 15.272 0.6560 0.2796 -0.6635 6927TIP3 H291681 11.172 0.500 15.255 0.2401 0.2219 0.4517 6928TIP3 OH291682 2.180 2.325 4.498 0.2460 0.1676 0.4189 6928TIP3 H191683 2.259 2.375 4.479 -0.3284 1.1916 0.6461 6928TIP3 H291684 2.209 2.253 4.554 1.0118 0.5207 0.4780 6929TIP3 OH291685 9.538 11.304 11.220 0.2703 0.2183 -0.4356 6929TIP3 H191686 9.634 11.305 11.216 0.3619 0.0281 1.1199 6929TIP3 H291687 9.511 11.261 11.139 1.5976 -1.8820 0.1758 6930TIP3 OH291688 0.512 2.497 4.793 -0.3420 -0.1563 0.0397 6930TIP3 H191689 0.543 2.536 4.711 1.7879 0.3917 1.0412 6930TIP3 H291690 0.444 2.435 4.766 0.0047 0.3199 -2.0834 6931TIP3 OH291691 2.085 2.939 2.942 0.1690 -0.0626 -0.5890 6931TIP3 H191692 2.023 3.001 2.903 -0.2026 -0.5150 -0.7324 6931TIP3 H291693 2.167 2.988 2.951 0.2362 0.0809 -1.8533 6932TIP3 OH291694 8.915 10.120 4.774 -0.6743 0.3952 0.1948 6932TIP3 H191695 8.933 10.030 4.803 -0.0929 -0.1233 -1.6043 6932TIP3 H291696 8.999 10.164 4.779 -0.5091 0.2332 -0.7891 6933TIP3 OH291697 5.893 9.761 9.283 -0.3871 0.3484 -0.7892 6933TIP3 H191698 5.914 9.674 9.249 -0.8423 -0.3147 0.5681 6933TIP3 H291699 5.965 9.817 9.253 1.3648 -1.0685 0.5818 6934TIP3 OH291700 11.361 8.363 12.611 -0.3581 -0.0537 0.4433 6934TIP3 H191701 11.440 8.418 12.616 -0.7556 0.7720 -1.4695 6934TIP3 H291702 11.328 8.361 12.701 2.5146 -1.5256 1.5952 6935TIP3 OH291703 11.226 4.294 10.692 0.3769 -0.6028 -0.1422 6935TIP3 H191704 11.316 4.275 10.719 0.6525 1.2387 0.3163 6935TIP3 H291705 11.179 4.314 10.773 -0.3513 -1.1313 -0.4208 6936TIP3 OH291706 5.400 6.317 0.641 -0.3975 0.1858 0.1096 6936TIP3 H191707 5.439 6.342 0.725 -0.4353 2.0122 -0.3738 6936TIP3 H291708 5.397 6.222 0.643 -0.0054 0.1823 2.0051 6937TIP3 OH291709 2.283 8.807 1.157 -0.3198 0.1758 0.5043 6937TIP3 H191710 2.225 8.791 1.231 -0.8856 0.1215 0.0580 6937TIP3 H291711 2.230 8.788 1.080 0.0895 0.7591 0.0640 6938TIP3 OH291712 4.857 0.179 12.281 0.7841 -0.1984 0.2047 6938TIP3 H191713 4.919 0.142 12.344 -0.2874 -2.0177 0.2585 6938TIP3 H291714 4.855 0.272 12.301 0.9235 -0.6342 2.4728 6939TIP3 OH291715 11.775 0.545 0.450 -0.2942 0.7161 0.0122 6939TIP3 H191716 11.693 0.536 0.498 -0.5421 0.8489 -0.3780 6939TIP3 H291717 11.781 0.464 0.398 0.6928 -0.0978 1.3351 6940TIP3 OH291718 8.885 11.597 1.186 -0.1613 -0.6995 -0.1763 6940TIP3 H191719 8.860 11.596 1.279 0.2586 0.4487 -0.0441 6940TIP3 H291720 8.966 11.648 1.183 -1.8122 2.1066 -1.5364 6941TIP3 OH291721 7.452 6.644 9.084 0.2111 0.4111 -0.1052 6941TIP3 H191722 7.525 6.702 9.063 0.6569 -0.0900 0.0234 6941TIP3 H291723 7.430 6.602 9.001 0.1811 0.4362 -0.1098 6942TIP3 OH291724 10.699 1.099 10.755 0.1337 -0.3498 -0.1470 6942TIP3 H191725 10.753 1.135 10.826 -0.5048 0.3621 -0.0010 6942TIP3 H291726 10.667 1.176 10.708 -0.4795 -0.7705 -0.4323 6943TIP3 OH291727 9.021 1.156 11.297 -0.0057 -0.6515 0.0293 6943TIP3 H191728 8.960 1.228 11.277 1.5437 0.2870 -1.6056 6943TIP3 H291729 8.982 1.113 11.373 -2.2583 0.4190 -0.4109 6944TIP3 OH291730 9.500 10.551 14.291 -0.2287 0.1564 0.3209 6944TIP3 H191731 9.445 10.569 14.215 0.5684 1.2693 -0.0113 6944TIP3 H291732 9.458 10.475 14.333 -0.0462 -1.2239 -1.8330 6945TIP3 OH291733 1.401 2.247 1.331 -0.3868 -0.7768 0.1199 6945TIP3 H191734 1.408 2.342 1.336 -0.4726 -0.7390 -0.4459 6945TIP3 H291735 1.479 2.214 1.376 -0.6331 -0.4477 0.8014 6946TIP3 OH291736 1.134 11.669 5.110 -0.2152 0.4861 -0.5197 6946TIP3 H191737 1.100 11.592 5.155 2.2229 -0.2905 0.1942 6946TIP3 H291738 1.124 11.740 5.173 0.4333 0.0282 0.1307 6947TIP3 OH291739 11.237 7.347 3.656 -0.3869 -0.0174 -0.8463 6947TIP3 H191740 11.159 7.304 3.621 0.4882 -2.1214 -0.3568 6947TIP3 H291741 11.285 7.376 3.578 -0.5206 -0.8117 -1.2281 6948TIP3 OH291742 1.390 1.895 1.007 -0.0659 -0.1573 0.2014 6948TIP3 H191743 1.456 1.836 1.044 -1.3852 -2.0637 -0.2979 6948TIP3 H291744 1.414 1.982 1.039 -0.0276 -1.3712 3.9493 6949TIP3 OH291745 1.981 12.008 3.365 -0.0117 -0.0239 0.8828 6949TIP3 H191746 2.052 11.956 3.403 0.0859 0.1426 0.9290 6949TIP3 H291747 1.910 12.001 3.429 -0.4169 -1.0601 0.3451 6950TIP3 OH291748 0.752 7.721 13.883 -0.6694 0.1627 0.2106 6950TIP3 H191749 0.769 7.627 13.887 -1.2900 0.0724 0.9376 6950TIP3 H291750 0.751 7.749 13.975 -1.3972 0.7091 0.0443 6951TIP3 OH291751 4.805 1.034 9.924 -0.1291 0.3965 0.1062 6951TIP3 H191752 4.799 1.125 9.952 -0.6343 0.6760 -0.8756 6951TIP3 H291753 4.714 1.006 9.912 0.0480 0.0713 -0.5469 6952TIP3 OH291754 5.290 3.774 0.523 0.0752 0.7885 -0.1396 6952TIP3 H191755 5.209 3.723 0.516 -0.1004 0.9633 0.5259 6952TIP3 H291756 5.300 3.789 0.617 -0.5097 2.9623 -0.3678 6953TIP3 OH291757 7.565 1.819 4.502 -0.2059 -0.3794 0.1409 6953TIP3 H191758 7.570 1.830 4.597 -0.0981 -2.5291 0.4194 6953TIP3 H291759 7.474 1.794 4.485 -0.2988 0.2607 -0.3844 6954TIP3 OH291760 7.330 8.170 12.412 -0.0516 -0.4560 -0.3080 6954TIP3 H191761 7.261 8.113 12.378 1.3900 -2.6444 0.2265 6954TIP3 H291762 7.407 8.114 12.418 2.2876 2.2573 -2.3569 6955TIP3 OH291763 6.047 4.011 13.415 -0.2419 -0.1702 0.4279 6955TIP3 H191764 6.057 3.985 13.507 0.6155 -2.4916 -0.2420 6955TIP3 H291765 5.967 4.064 13.413 0.4988 1.1689 2.7010 6956TIP3 OH291766 8.084 9.459 3.599 -0.0130 0.3312 0.3918 6956TIP3 H191767 8.122 9.416 3.523 0.3228 0.6120 0.4019 6956TIP3 H291768 8.154 9.513 3.635 -0.6484 1.4946 -0.0620 6957TIP3 OH291769 7.636 5.048 10.785 0.4977 -0.5226 -0.2578 6957TIP3 H191770 7.693 5.079 10.714 -0.3544 -0.3511 -0.8694 6957TIP3 H291771 7.600 5.128 10.824 0.7348 -0.6286 0.1909 6958TIP3 OH291772 1.125 2.541 2.163 -1.2178 0.5350 -0.1606 6958TIP3 H191773 1.062 2.527 2.234 -1.2563 1.8399 0.0974 6958TIP3 H291774 1.206 2.501 2.194 -0.7068 2.6368 1.4835 6959TIP3 OH291775 5.795 10.030 14.091 0.1747 -0.7006 0.0814 6959TIP3 H191776 5.793 10.007 13.998 2.6600 -1.1009 0.0483 6959TIP3 H291777 5.799 9.946 14.136 1.6280 -0.4901 0.3816 6960TIP3 OH291778 7.238 3.277 14.077 -0.0104 -0.2434 0.6300 6960TIP3 H191779 7.220 3.343 14.010 -0.4392 0.5466 1.5074 6960TIP3 H291780 7.152 3.258 14.116 0.2351 -0.6839 0.9643 6961TIP3 OH291781 10.480 1.584 0.513 0.1835 0.6742 0.1159 6961TIP3 H191782 10.386 1.602 0.520 0.0592 -0.3981 1.6771 6961TIP3 H291783 10.515 1.601 0.600 1.2384 -0.0358 -0.1457 6962TIP3 OH291784 1.141 8.917 11.676 -0.4867 -0.1901 -0.7075 6962TIP3 H191785 1.181 8.988 11.726 1.0655 -0.8787 -0.9392 6962TIP3 H291786 1.082 8.874 11.739 0.7185 -0.4552 0.2665 6963TIP3 OH291787 4.601 11.080 4.742 0.3509 -0.4234 0.3444 6963TIP3 H191788 4.676 11.135 4.765 0.2023 0.0352 -0.2263 6963TIP3 H291789 4.640 10.998 4.712 0.6188 -0.2841 0.3045 6964TIP3 OH291790 0.588 1.131 4.216 0.0021 -0.2603 -0.1073 6964TIP3 H191791 0.537 1.184 4.155 1.0812 0.5798 -0.3098 6964TIP3 H291792 0.535 1.053 4.230 -1.1963 0.4499 -0.5268 6965TIP3 OH291793 0.263 3.417 1.279 0.0342 -0.2942 0.5924 6965TIP3 H191794 0.186 3.459 1.241 1.3146 1.7578 0.1034 6965TIP3 H291795 0.335 3.475 1.257 1.6279 -1.7484 1.7127 6966TIP3 OH291796 0.452 3.026 12.286 -0.2521 -0.3431 -0.6641 6966TIP3 H191797 0.392 3.070 12.225 0.8794 1.1222 -0.7894 6966TIP3 H291798 0.418 3.047 12.373 -0.8030 -0.8405 -0.7589 6967TIP3 OH291799 0.083 6.766 5.490 -0.5797 -0.0696 0.0474 6967TIP3 H191800 0.150 6.750 5.556 0.3514 -0.2578 -0.9133 6967TIP3 H291801 0.006 6.718 5.521 -0.0132 -0.5392 0.7454 6968TIP3 OH291802 3.675 6.107 1.558 -0.0593 -0.4930 0.3801 6968TIP3 H191803 3.698 6.016 1.577 -4.1368 -1.2600 3.0854 6968TIP3 H291804 3.626 6.103 1.476 -1.6367 -1.1670 1.2925 6969TIP3 OH291805 10.765 6.771 1.034 -0.1134 0.4509 -0.0306 6969TIP3 H191806 10.850 6.807 1.058 0.4074 -0.4083 -0.4967 6969TIP3 H291807 10.778 6.737 0.945 -0.9144 0.2344 -0.0720 6970TIP3 OH291808 0.855 9.899 13.639 -0.0125 0.0896 -0.9596 6970TIP3 H191809 0.921 9.881 13.572 0.5208 2.0187 -1.0091 6970TIP3 H291810 0.898 9.879 13.722 0.3238 0.4402 -1.0469 6971TIP3 OH291811 0.138 4.262 0.788 0.1546 0.1148 0.0109 6971TIP3 H191812 0.189 4.200 0.735 -2.9713 -1.9137 -0.8925 6971TIP3 H291813 0.105 4.326 0.725 0.9127 0.9897 0.4756 6972TIP3 OH291814 11.134 8.763 13.039 0.2849 0.1646 -0.5171 6972TIP3 H191815 11.224 8.732 13.039 0.8285 1.6373 0.5226 6972TIP3 H291816 11.139 8.854 13.068 -1.5594 0.2081 -0.1639 6973TIP3 OH291817 0.521 7.551 14.821 -0.0498 -0.3452 0.3572 6973TIP3 H191818 0.474 7.597 14.891 0.3556 1.4118 -0.4609 6973TIP3 H291819 0.598 7.605 14.805 -1.0627 0.3822 -2.7013 6974TIP3 OH291820 3.720 11.919 3.382 1.0447 -0.0002 -0.1872 6974TIP3 H191821 3.678 11.848 3.430 0.0064 1.4744 1.2395 6974TIP3 H291822 3.801 11.935 3.431 1.8321 -0.8805 -1.1600 6975TIP3 OH291823 8.442 10.573 10.047 -1.0394 0.2530 -0.1627 6975TIP3 H191824 8.391 10.496 10.070 -2.3245 1.7903 2.6341 6975TIP3 H291825 8.492 10.594 10.126 -1.1100 2.5456 -0.6578 6976TIP3 OH291826 8.388 11.535 2.843 0.3666 -0.2940 -0.0445 6976TIP3 H191827 8.423 11.457 2.887 -0.5248 0.3789 1.9694 6976TIP3 H291828 8.293 11.520 2.840 0.2370 0.5080 -0.0854 6977TIP3 OH291829 5.300 2.188 0.878 0.2472 0.1859 -0.1615 6977TIP3 H191830 5.293 2.194 0.973 -0.7205 3.1384 -0.3190 6977TIP3 H291831 5.223 2.235 0.845 -0.5595 -2.4719 -2.4869 6978TIP3 OH291832 6.437 4.809 12.830 0.2257 0.3503 -0.0813 6978TIP3 H191833 6.457 4.897 12.864 0.0646 -0.0185 0.9993 6978TIP3 H291834 6.492 4.751 12.882 0.9757 -0.1351 -1.3723 6979TIP3 OH291835 8.045 5.178 12.966 0.0508 0.0759 0.0112 6979TIP3 H191836 8.090 5.261 12.980 0.7454 -0.1923 -0.5316 6979TIP3 H291837 7.953 5.202 12.953 0.4758 0.9362 -1.7223 6980TIP3 OH291838 8.544 2.335 2.689 -0.4339 0.3308 0.4189 6980TIP3 H191839 8.556 2.281 2.768 0.8757 -0.3222 -0.2016 6980TIP3 H291840 8.632 2.357 2.661 -0.8534 0.0828 -1.1812 6981TIP3 OH291841 1.728 0.027 14.381 -0.0761 0.1717 0.2566 6981TIP3 H191842 1.672 0.046 14.457 1.7343 0.0504 1.7016 6981TIP3 H291843 1.782 0.105 14.371 -0.6173 0.3828 -1.2568 6982TIP3 OH291844 3.047 2.959 14.762 -0.4345 0.1532 0.3822 6982TIP3 H191845 3.012 2.954 14.673 -2.2614 1.5330 0.9551 6982TIP3 H291846 2.981 2.916 14.817 1.2472 -1.8079 0.9960 6983TIP3 OH291847 0.108 3.295 1.696 0.3638 0.4137 0.3679 6983TIP3 H191848 0.047 3.365 1.670 -0.0939 -0.7218 -1.9030 6983TIP3 H291849 0.185 3.309 1.640 -0.3696 -1.7520 -1.3278 6984TIP3 OH291850 7.550 2.864 11.448 0.0984 0.7191 -0.7996 6984TIP3 H191851 7.599 2.782 11.445 0.0782 0.6106 1.0623 6984TIP3 H291852 7.615 2.932 11.433 0.2854 0.4291 -1.3434 6985TIP3 OH291853 4.973 5.773 1.850 0.4645 0.3138 -0.2218 6985TIP3 H191854 4.914 5.839 1.813 1.3577 1.9339 1.0701 6985TIP3 H291855 5.060 5.804 1.825 0.8804 -0.7008 -0.0404 6986TIP3 OH291856 1.951 7.301 12.542 0.9418 -0.0891 -0.2834 6986TIP3 H191857 1.927 7.258 12.460 0.3889 0.5041 -0.4456 6986TIP3 H291858 2.046 7.290 12.549 1.0993 0.4411 -1.3559 6987TIP3 OH291859 0.433 6.501 14.862 -0.8642 -0.1741 0.0678 6987TIP3 H191860 0.379 6.524 14.786 0.3422 1.3393 -0.3880 6987TIP3 H291861 0.418 6.571 14.925 0.2082 0.0470 0.1077 6988TIP3 OH291862 1.723 1.270 4.109 -0.3380 -0.5161 0.1087 6988TIP3 H191863 1.797 1.246 4.165 -0.0150 0.6761 0.2341 6988TIP3 H291864 1.736 1.219 4.029 0.9558 0.1055 -0.0993 6989TIP3 OH291865 11.510 2.026 15.204 0.0605 0.1630 0.2310 6989TIP3 H191866 11.596 2.015 15.165 0.1748 1.9641 -0.1057 6989TIP3 H291867 11.487 2.118 15.188 -3.1300 -0.8749 -2.1712 6990TIP3 OH291868 10.275 3.602 0.085 -0.0738 -0.2489 0.4745 6990TIP3 H191869 10.288 3.510 0.110 0.5939 0.1129 1.5228 6990TIP3 H291870 10.317 3.652 0.155 -0.7277 0.8684 0.0971 6991TIP3 OH291871 0.401 5.987 11.645 0.2123 -0.4253 0.4010 6991TIP3 H191872 0.471 6.038 11.604 -0.3003 0.6428 0.8063 6991TIP3 H291873 0.446 5.931 11.709 0.7154 0.1025 0.5145 6992TIP3 OH291874 6.285 5.656 4.525 -0.4118 0.0675 0.4335 6992TIP3 H191875 6.319 5.743 4.544 -0.6807 0.5920 -1.3179 6992TIP3 H291876 6.227 5.669 4.451 -0.7432 -1.5562 0.3791 6993TIP3 OH291877 5.704 3.744 13.962 0.4345 -0.1788 0.4685 6993TIP3 H191878 5.692 3.761 14.056 1.2397 -2.4866 1.0628 6993TIP3 H291879 5.796 3.767 13.946 0.4025 -0.1497 0.3314 6994TIP3 OH291880 3.375 3.656 11.444 0.0632 -0.3953 0.0077 6994TIP3 H191881 3.439 3.727 11.436 0.5600 -0.7629 0.6302 6994TIP3 H291882 3.328 3.657 11.361 -1.3617 2.0299 0.7240 6995TIP3 OH291883 6.916 2.309 8.767 -0.2900 0.7573 0.3310 6995TIP3 H191884 6.891 2.221 8.736 -0.2395 0.3337 1.4373 6995TIP3 H291885 6.993 2.331 8.716 0.2634 -0.2561 0.6935 6996TIP3 OH291886 1.379 9.947 10.130 0.3913 0.0057 -0.1039 6996TIP3 H191887 1.353 9.931 10.220 -1.0811 1.7159 -0.1679 6996TIP3 H291888 1.348 10.036 10.111 0.5309 -0.3521 -2.3307 6997TIP3 OH291889 9.367 9.840 1.368 -0.4576 0.8168 -0.2944 6997TIP3 H191890 9.412 9.882 1.295 -0.5468 1.2530 -0.0975 6997TIP3 H291891 9.435 9.789 1.412 -0.8020 -1.1066 -1.8660 6998TIP3 OH291892 9.438 8.427 2.540 -0.2292 0.1675 0.1992 6998TIP3 H191893 9.521 8.424 2.587 -0.8141 0.8040 1.3047 6998TIP3 H291894 9.374 8.455 2.605 -1.2497 0.0720 -0.7288 6999TIP3 OH291895 12.033 6.108 11.693 -0.1604 -0.3179 -0.1012 6999TIP3 H191896 12.079 6.038 11.647 0.0324 -1.2094 1.3599 6999TIP3 H291897 11.942 6.080 11.696 -0.0877 -0.5032 0.4673 7000TIP3 OH291898 6.085 11.651 1.799 -0.1373 -0.3457 0.3315 7000TIP3 H191899 6.150 11.663 1.730 -0.3091 -2.0303 -0.1634 7000TIP3 H291900 6.109 11.569 1.842 -1.1726 -0.3280 0.9953 7001TIP3 OH291901 0.279 1.920 9.587 0.0516 0.0791 0.3245 7001TIP3 H191902 0.328 1.920 9.505 1.0369 -0.3955 0.8993 7001TIP3 H291903 0.303 1.838 9.629 -1.5715 -0.3700 0.4427 7002TIP3 OH291904 3.989 2.858 13.871 0.4827 0.1816 -0.1556 7002TIP3 H191905 3.974 2.936 13.924 2.4250 1.2688 -1.0966 7002TIP3 H291906 3.902 2.834 13.837 -0.7146 -0.1759 2.8650 7003TIP3 OH291907 8.089 10.286 3.859 0.1615 0.0777 0.3317 7003TIP3 H191908 8.045 10.208 3.893 -1.6911 0.9118 0.0067 7003TIP3 H291909 8.018 10.350 3.847 1.4546 1.4342 -0.4700 7004TIP3 OH291910 5.773 0.210 10.534 0.6569 0.3441 0.2359 7004TIP3 H191911 5.818 0.194 10.451 -0.2746 -0.7013 -0.0982 7004TIP3 H291912 5.680 0.211 10.511 0.3821 -0.0703 1.2722 7005TIP3 OH291913 1.166 4.665 0.364 0.1260 0.7088 0.3461 7005TIP3 H191914 1.227 4.686 0.294 2.1940 -1.1612 1.4655 7005TIP3 H291915 1.192 4.722 0.437 0.0900 0.3897 0.6113 7006TIP3 OH291916 8.561 4.601 10.861 0.3859 -0.1476 0.5357 7006TIP3 H191917 8.612 4.630 10.786 1.7127 1.0089 1.8179 7006TIP3 H291918 8.620 4.541 10.907 -0.4388 -0.9044 0.6246 7007TIP3 OH291919 8.433 8.871 1.068 0.1392 0.1408 -0.0084 7007TIP3 H191920 8.415 8.823 0.988 -2.3063 -0.2125 0.6761 7007TIP3 H291921 8.441 8.804 1.136 -1.1670 0.5650 0.5923 7008TIP3 OH291922 5.308 11.749 0.991 0.3620 -0.4458 -0.6550 7008TIP3 H191923 5.373 11.728 1.057 -0.8158 -1.1170 0.3372 7008TIP3 H291924 5.325 11.689 0.919 1.0699 -0.3451 -0.5758 7009TIP3 OH291925 1.254 7.466 0.932 -0.3311 -0.2301 -0.2823 7009TIP3 H191926 1.203 7.505 0.861 0.3496 0.9592 -0.1424 7009TIP3 H291927 1.196 7.470 1.008 -0.2102 0.6751 -0.2323 7010TIP3 OH291928 10.510 8.491 4.384 -0.1788 -0.2760 -0.0810 7010TIP3 H191929 10.460 8.497 4.466 0.1153 -0.6028 0.1223 7010TIP3 H291930 10.594 8.531 4.405 1.0975 -3.1410 0.7166 7011TIP3 OH291931 10.214 12.001 4.898 0.2333 -0.7703 0.1789 7011TIP3 H191932 10.217 12.093 4.873 0.0011 -1.0121 -0.7754 7011TIP3 H291933 10.121 11.985 4.919 0.5685 -0.3108 2.3079 7012TIP3 OH291934 0.352 0.861 2.567 0.5152 -0.4119 -0.7317 7012TIP3 H191935 0.298 0.822 2.635 1.3712 -0.5042 -0.0917 7012TIP3 H291936 0.292 0.918 2.518 0.4740 2.1103 2.0030 7013TIP3 OH291937 3.477 9.753 1.176 -0.2752 0.1582 0.2383 7013TIP3 H191938 3.486 9.755 1.271 -1.1374 -1.2038 0.3764 7013TIP3 H291939 3.535 9.682 1.147 1.0226 1.4332 -0.4229 7014TIP3 OH291940 7.268 1.938 1.219 -0.3307 -0.2629 0.5651 7014TIP3 H191941 7.268 2.033 1.236 0.9942 -0.3306 1.0598 7014TIP3 H291942 7.241 1.930 1.128 0.4542 0.6625 0.2282 7015TIP3 OH291943 1.824 1.425 11.547 -0.2002 0.1135 0.4765 7015TIP3 H191944 1.911 1.458 11.525 -0.0564 -1.3334 -1.4036 7015TIP3 H291945 1.772 1.438 11.468 -1.3700 -0.1312 1.1707 7016TIP3 OH291946 11.098 7.683 9.974 -0.1977 0.1545 0.0401 7016TIP3 H191947 11.048 7.743 9.919 0.9991 0.3559 -0.8767 7016TIP3 H291948 11.123 7.612 9.914 0.8868 0.2354 0.3822 7017TIP3 OH291949 2.724 9.336 12.797 0.5364 -1.2010 -0.2046 7017TIP3 H191950 2.812 9.326 12.761 0.3413 -2.2790 -0.4228 7017TIP3 H291951 2.674 9.264 12.759 -0.4424 -0.6179 -0.0648 7018TIP3 OH291952 8.499 4.803 3.506 0.3504 -0.5453 -0.3578 7018TIP3 H191953 8.522 4.761 3.589 -0.1208 0.7989 0.4791 7018TIP3 H291954 8.568 4.869 3.493 -0.0773 -0.1323 -0.5540 7019TIP3 OH291955 5.169 7.709 10.666 1.5405 -0.1234 0.4157 7019TIP3 H191956 5.239 7.685 10.726 1.2980 -2.0277 -0.0049 7019TIP3 H291957 5.134 7.626 10.635 -0.7369 0.7672 0.4111 7020TIP3 OH291958 11.411 0.722 3.374 0.1499 -0.2472 -0.2330 7020TIP3 H191959 11.343 0.728 3.442 1.2653 -0.8531 0.9733 7020TIP3 H291960 11.387 0.790 3.311 -0.1880 1.2697 1.4451 7021TIP3 OH291961 11.970 8.364 5.163 0.6680 -0.2420 0.4912 7021TIP3 H191962 12.041 8.355 5.100 0.4335 -4.0461 0.5398 7021TIP3 H291963 11.891 8.343 5.114 0.0942 -0.2486 1.3799 7022TIP3 OH291964 9.712 6.064 13.328 -0.3601 0.1716 0.0323 7022TIP3 H191965 9.777 5.997 13.346 -0.9621 -0.4062 0.1044 7022TIP3 H291966 9.724 6.129 13.397 1.0650 0.7909 -0.7595 7023TIP3 OH291967 1.404 2.006 13.267 -0.5774 -0.6784 -0.5191 7023TIP3 H191968 1.412 1.911 13.257 -1.1835 -0.5979 -2.0565 7023TIP3 H291969 1.335 2.018 13.332 -0.0870 -1.2721 0.1335 7024TIP3 OH291970 2.681 6.690 15.418 0.2286 -0.0043 0.3201 7024TIP3 H191971 2.683 6.700 0.052 0.3195 -0.6200 0.3871 7024TIP3 H291972 2.640 6.605 15.403 2.2121 -0.9515 -0.0928 7025TIP3 OH291973 8.531 7.974 13.241 0.3812 -0.3247 -0.7894 7025TIP3 H191974 8.528 7.952 13.334 0.2081 -0.1847 -0.7616 7025TIP3 H291975 8.604 7.923 13.207 0.6344 -0.1551 -0.5154 7026TIP3 OH291976 11.359 5.300 3.540 -0.0309 0.3119 0.1766 7026TIP3 H191977 11.378 5.289 3.447 0.2110 -0.7036 0.3275 7026TIP3 H291978 11.443 5.327 3.578 0.9128 -2.8146 0.6243 7027TIP3 OH291979 10.401 2.530 14.664 0.0839 0.1923 0.0661 7027TIP3 H191980 10.497 2.524 14.659 0.3253 2.9290 -0.1234 7027TIP3 H291981 10.372 2.440 14.681 2.6838 -0.6798 0.3315 7028TIP3 OH291982 9.296 9.896 13.438 0.1535 0.2009 -0.5896 7028TIP3 H191983 9.320 9.849 13.517 -0.1288 2.6454 1.0807 7028TIP3 H291984 9.201 9.905 13.443 0.1545 0.5677 -1.0779 7029TIP3 OH291985 2.378 5.723 3.938 0.1292 0.1489 0.4142 7029TIP3 H191986 2.421 5.807 3.922 -0.6209 0.4341 -0.1729 7029TIP3 H291987 2.326 5.737 4.016 0.8091 -0.0904 0.9197 7030TIP3 OH291988 2.824 1.963 10.603 -0.2850 -0.0142 -0.3757 7030TIP3 H191989 2.890 2.025 10.634 0.0288 -0.9789 0.9634 7030TIP3 H291990 2.850 1.944 10.513 -0.1587 1.4641 -0.6829 7031TIP3 OH291991 2.671 8.164 2.674 -0.1960 0.7298 -0.1053 7031TIP3 H191992 2.740 8.227 2.698 -1.6507 1.2663 3.2064 7031TIP3 H291993 2.621 8.209 2.606 1.4359 1.1645 -1.0978 7032TIP3 OH291994 0.605 2.067 11.384 -0.0055 -0.0757 -0.4195 7032TIP3 H191995 0.666 2.022 11.326 0.6270 -1.6678 1.3444 7032TIP3 H291996 0.523 2.072 11.335 0.0224 -2.8370 -0.9361 7033TIP3 OH291997 2.600 1.425 1.848 0.0863 -0.0878 -0.1865 7033TIP3 H191998 2.639 1.441 1.762 3.8434 -0.8041 1.1968 7033TIP3 H291999 2.554 1.342 1.838 1.2497 -0.6366 -1.2960 7034TIP3 OH292000 3.075 10.309 5.335 0.5510 0.6957 -0.2045 7034TIP3 H192001 3.055 10.217 5.317 -1.6785 0.7965 1.4626 7034TIP3 H292002 3.161 10.307 5.376 0.1262 -0.7617 0.6801 7035TIP3 OH292003 4.043 0.459 2.497 -0.1205 0.0658 -0.6790 7035TIP3 H192004 4.045 0.428 2.588 1.3781 -1.4979 -1.2030 7035TIP3 H292005 3.960 0.505 2.490 -1.6433 -2.2551 0.7071 7036TIP3 OH292006 0.022 0.760 10.834 0.0336 0.3538 0.1702 7036TIP3 H192007 12.086 0.834 10.845 -0.5389 -0.2893 1.5839 7036TIP3 H292008 0.108 0.795 10.857 -0.0647 0.8479 -0.2056 7037TIP3 OH292009 4.711 3.456 11.376 0.2819 -0.2280 -0.6887 7037TIP3 H192010 4.704 3.369 11.414 1.2380 -1.1544 -2.5431 7037TIP3 H292011 4.758 3.507 11.442 -1.8719 -0.5380 1.2267 7038TIP3 OH292012 1.638 8.451 13.991 0.1551 -1.0694 -0.1885 7038TIP3 H192013 1.628 8.391 14.065 -1.7700 0.0974 0.5471 7038TIP3 H292014 1.575 8.521 14.007 -0.3755 -0.8007 -2.9776 7039TIP3 OH292015 1.125 1.354 0.798 0.8669 -0.0885 0.5179 7039TIP3 H192016 1.172 1.272 0.813 2.4658 0.8744 0.9276 7039TIP3 H292017 1.114 1.357 0.703 0.8073 -0.7729 0.4985 7040TIP3 OH292018 12.051 1.595 0.781 0.2171 -0.1437 0.1029 7040TIP3 H192019 12.026 1.628 0.867 1.7483 -0.2569 0.6203 7040TIP3 H292020 12.097 1.668 0.740 -3.0213 0.9788 -1.8744 7041TIP3 OH292021 4.104 2.678 14.056 0.3574 -0.2255 0.2582 7041TIP3 H192022 4.027 2.733 14.041 1.1726 1.1620 1.0161 7041TIP3 H292023 4.125 2.642 13.970 -0.2984 0.5214 -0.2230 7042TIP3 OH292024 1.926 3.499 1.626 -0.0673 0.4645 0.0040 7042TIP3 H192025 1.915 3.567 1.560 -0.7051 -0.0339 -0.4148 7042TIP3 H292026 1.846 3.447 1.620 1.0506 -1.2346 -0.7185 7043TIP3 OH292027 1.838 5.857 13.805 -0.1644 -1.0583 -0.1670 7043TIP3 H192028 1.845 5.861 13.709 -1.9384 -1.0714 -0.3326 7043TIP3 H292029 1.744 5.849 13.821 -0.0940 0.9377 1.6459 7044TIP3 OH292030 6.636 0.971 13.990 0.2991 0.1491 0.2594 7044TIP3 H192031 6.724 0.978 14.026 0.2544 -0.3741 0.4760 7044TIP3 H292032 6.608 0.881 14.010 -0.2241 0.2613 0.0636 7045TIP3 OH292033 1.890 8.285 0.090 -0.4304 0.4119 -0.2027 7045TIP3 H192034 1.844 8.262 0.170 0.5788 0.4693 0.4165 7045TIP3 H292035 1.974 8.241 0.097 -0.9028 -0.8860 -1.9790 7046TIP3 OH292036 0.302 4.920 15.144 -0.4646 0.1169 0.3984 7046TIP3 H192037 0.382 4.958 15.182 0.7692 -3.5818 1.9103 7046TIP3 H292038 0.231 4.958 15.195 0.6346 0.6952 1.5496 7047TIP3 OH292039 10.665 1.160 14.437 -0.2763 -0.9307 0.2812 7047TIP3 H192040 10.666 1.202 14.523 -0.4828 -1.0876 0.3619 7047TIP3 H292041 10.741 1.101 14.438 0.4314 -0.0393 -0.0984 7048TIP3 OH292042 7.044 11.055 2.896 -0.0790 -0.0564 -0.0994 7048TIP3 H192043 7.045 11.079 2.988 -1.4513 0.5195 -0.2062 7048TIP3 H292044 6.951 11.056 2.872 0.2568 -0.1280 -1.5007 7049TIP3 OH292045 9.149 7.092 10.994 -0.2870 0.6357 0.0249 7049TIP3 H192046 9.162 7.181 10.960 0.8468 0.9754 1.2507 7049TIP3 H292047 9.227 7.075 11.046 0.1557 -1.6086 -1.2262 7050TIP3 OH292048 8.563 6.289 5.250 -0.2082 0.1681 -0.4310 7050TIP3 H192049 8.528 6.226 5.187 2.4114 -2.3227 0.3824 7050TIP3 H292050 8.503 6.283 5.325 0.5117 -2.2961 0.0543 7051TIP3 OH292051 11.268 0.850 12.850 -0.2261 0.3002 -0.2737 7051TIP3 H192052 11.254 0.904 12.928 0.5567 -0.4367 0.4014 7051TIP3 H292053 11.313 0.772 12.883 -1.3626 -0.8001 -1.2085 7052TIP3 OH292054 6.930 5.091 0.385 0.0703 -0.4978 -0.2250 7052TIP3 H192055 6.953 5.034 0.458 -1.6042 -1.0028 -0.0569 7052TIP3 H292056 6.933 5.180 0.421 -0.2995 -0.7100 0.3298 7053TIP3 OH292057 2.525 1.279 5.116 0.1179 -0.0086 0.5292 7053TIP3 H192058 2.551 1.269 5.208 -0.2090 0.6274 0.7017 7053TIP3 H292059 2.473 1.201 5.097 -1.2144 0.6181 1.3945 7054TIP3 OH292060 3.561 10.563 12.034 -0.2025 -0.2406 0.0612 7054TIP3 H192061 3.556 10.574 12.129 -0.3455 -2.3081 0.3451 7054TIP3 H292062 3.655 10.562 12.016 -0.1783 0.6400 0.0965 7055TIP3 OH292063 12.032 3.580 5.823 0.0832 -0.3663 0.0966 7055TIP3 H192064 12.009 3.593 5.915 1.5509 -1.3371 0.6416 7055TIP3 H292065 0.003 3.565 5.824 0.5782 1.9506 -1.8487 7056TIP3 OH292066 6.731 0.099 0.398 0.4503 0.4136 0.3726 7056TIP3 H192067 6.682 0.021 0.372 0.6469 0.3163 0.2930 7056TIP3 H292068 6.670 0.171 0.383 0.3147 0.2885 0.3171 7057TIP3 OH292069 3.523 8.296 0.203 0.8313 -0.0095 0.3084 7057TIP3 H192070 3.571 8.216 0.228 0.8596 -0.2060 -0.3604 7057TIP3 H292071 3.591 8.361 0.188 0.8390 -0.0178 0.3052 7058TIP3 OH292072 4.909 5.367 13.941 -0.6704 0.7771 0.1641 7058TIP3 H192073 4.883 5.406 14.024 0.5609 0.0551 0.9312 7058TIP3 H292074 5.005 5.361 13.946 -0.6881 -0.7341 -0.6195 7059TIP3 OH292075 0.386 9.251 0.874 -0.3619 0.4622 -0.2443 7059TIP3 H192076 0.328 9.284 0.942 -1.1912 0.9282 -1.1517 7059TIP3 H292077 0.381 9.156 0.881 1.7253 0.4193 2.1248 7060TIP3 OH292078 12.002 4.729 2.693 0.4964 -0.1724 -0.0709 7060TIP3 H192079 11.961 4.772 2.768 -0.2485 -0.6338 -0.2045 7060TIP3 H292080 11.976 4.782 2.618 0.3236 -0.3375 -0.1290 7061TIP3 OH292081 5.946 10.156 2.571 -0.0114 -0.2703 -0.6361 7061TIP3 H192082 5.955 10.169 2.666 -1.4170 -0.1001 -0.5017 7061TIP3 H292083 6.025 10.110 2.545 0.2946 -0.5103 0.6667 7062TIP3 OH292084 0.719 8.488 11.997 0.2160 0.6945 -0.2555 7062TIP3 H192085 0.641 8.433 12.003 -0.1018 1.1938 0.2721 7062TIP3 H292086 0.698 8.553 11.931 -0.0397 1.1769 0.2925 7063TIP3 OH292087 0.055 10.182 10.481 -0.2192 0.4260 -0.7550 7063TIP3 H192088 0.069 10.276 10.495 1.0876 0.5153 -2.3310 7063TIP3 H292089 12.106 10.177 10.419 -2.0071 0.2529 1.2555 7064TIP3 OH292090 2.668 10.152 6.253 -0.3964 0.2491 0.0342 7064TIP3 H192091 2.687 10.187 6.166 -0.7441 2.9067 0.9559 7064TIP3 H292092 2.606 10.080 6.237 0.1601 0.1492 -1.9390 7065TIP3 OH292093 7.330 10.717 13.772 -0.3070 0.5164 -0.0464 7065TIP3 H192094 7.403 10.665 13.738 0.7102 0.9241 1.4642 7065TIP3 H292095 7.346 10.805 13.739 -0.4140 0.5032 -0.1368 7066TIP3 OH292096 2.593 11.223 14.919 -0.3947 -0.4798 0.2626 7066TIP3 H192097 2.682 11.252 14.896 -0.9370 1.1378 0.0747 7066TIP3 H292098 2.583 11.249 15.010 -0.8752 -0.1097 0.1090 7067TIP3 OH292099 8.331 5.125 1.405 -0.1425 -0.3983 0.3030 7067TIP3 H192100 8.300 5.047 1.452 -1.7840 0.3901 0.6196 7067TIP3 H292101 8.252 5.179 1.394 1.2832 2.2962 2.1074 7068TIP3 OH292102 1.890 0.153 11.734 0.7159 -0.1301 0.2987 7068TIP3 H192103 1.837 0.112 11.802 0.3544 -2.5282 -1.3007 7068TIP3 H292104 1.830 0.210 11.687 0.5199 0.0863 0.8048 7069TIP3 OH292105 7.375 1.856 1.457 0.1337 0.4481 0.5607 7069TIP3 H192106 7.344 1.865 1.367 2.7774 -1.2039 -0.6579 7069TIP3 H292107 7.309 1.802 1.500 -0.4509 -0.0212 -0.8695 7070TIP3 OH292108 6.173 5.042 11.107 -0.1231 0.0668 -0.2490 7070TIP3 H192109 6.137 4.958 11.077 -0.4335 0.6842 -1.6817 7070TIP3 H292110 6.138 5.107 11.046 2.0517 0.9240 -0.6854 7071TIP3 OH292111 10.383 1.411 2.484 0.1932 0.2204 -0.0218 7071TIP3 H192112 10.396 1.357 2.406 1.5613 2.2281 -1.2549 7071TIP3 H292113 10.451 1.382 2.545 -0.4864 -0.9269 0.2218 7072TIP3 OH292114 4.990 3.208 14.715 0.7846 -0.1853 -0.3401 7072TIP3 H192115 4.978 3.192 14.808 0.2786 -0.0673 -0.3822 7072TIP3 H292116 5.080 3.240 14.707 0.1063 2.1239 0.4255 7073TIP3 OH292117 8.649 4.779 2.613 -0.2214 0.0378 -0.0242 7073TIP3 H192118 8.696 4.840 2.670 0.2092 -0.2609 -0.0599 7073TIP3 H292119 8.653 4.821 2.527 -0.1033 0.0608 -0.0086 7074TIP3 OH292120 6.024 11.187 10.750 -0.0707 -0.0328 -0.1126 7074TIP3 H192121 5.992 11.269 10.713 0.9704 0.1393 -0.6731 7074TIP3 H292122 5.987 11.119 10.693 -0.7174 0.0543 0.1952 7075TIP3 OH292123 0.375 7.677 14.400 -0.6444 -0.1930 -0.2509 7075TIP3 H192124 0.296 7.700 14.449 1.1523 1.3229 2.1736 7075TIP3 H292125 0.418 7.611 14.455 1.2470 1.2708 0.1251 7076TIP3 OH292126 11.602 10.346 15.294 0.5515 0.0943 -0.2716 7076TIP3 H192127 11.566 10.310 15.213 0.9089 -2.7046 0.7255 7076TIP3 H292128 11.695 10.356 15.276 0.4284 0.7639 -0.5972 7077TIP3 OH292129 3.146 12.050 2.798 -0.3946 -0.3578 -0.1867 7077TIP3 H192130 3.160 11.975 2.856 1.5316 -1.6441 -2.1528 7077TIP3 H292131 3.190 12.123 2.841 -0.4163 -0.8838 0.7382 7078TIP3 OH292132 3.800 8.323 14.697 0.0763 0.0731 0.4177 7078TIP3 H192133 3.874 8.271 14.666 -0.2840 -0.0960 -0.1889 7078TIP3 H292134 3.726 8.262 14.694 -0.0694 0.2114 1.1180 7079TIP3 OH292135 5.551 2.751 12.176 0.0502 0.1273 -0.1473 7079TIP3 H192136 5.463 2.745 12.214 0.1455 -1.5047 -0.0958 7079TIP3 H292137 5.602 2.686 12.225 0.7751 -0.3459 -1.4835 7080TIP3 OH292138 8.762 5.683 11.561 0.7681 -0.6409 0.2811 7080TIP3 H192139 8.721 5.599 11.579 1.0425 -0.9732 -0.6075 7080TIP3 H292140 8.765 5.727 11.646 -0.6216 -0.9565 0.5153 7081TIP3 OH292141 4.466 7.937 10.059 -0.7624 -0.0852 -0.2396 7081TIP3 H192142 4.414 7.942 9.979 -0.8694 -0.2269 -0.1795 7081TIP3 H292143 4.412 7.978 10.126 -0.9858 -0.6268 -0.0821 7082TIP3 OH292144 9.440 5.121 4.448 -0.0978 0.6284 0.4672 7082TIP3 H192145 9.444 5.165 4.533 -3.3245 1.5042 0.2995 7082TIP3 H292146 9.531 5.102 4.426 0.8515 0.0061 4.2818 7083TIP3 OH292147 9.212 10.987 3.551 0.1747 -0.1899 -0.2469 7083TIP3 H192148 9.216 10.894 3.574 1.7476 -0.4213 -1.3370 7083TIP3 H292149 9.175 11.029 3.629 2.0644 -1.3790 1.3695 7084TIP3 OH292150 4.814 5.104 3.842 -0.2774 -0.2546 -0.0384 7084TIP3 H192151 4.906 5.130 3.838 0.0137 -1.1812 0.3597 7084TIP3 H292152 4.769 5.167 3.785 0.8911 -1.0614 -1.9520 7085TIP3 OH292153 3.147 7.923 12.913 -0.8455 -0.0767 -0.5104 7085TIP3 H192154 3.064 7.955 12.880 -1.1904 -0.8993 -0.4708 7085TIP3 H292155 3.167 7.847 12.859 -1.2659 -1.2569 0.9198 7086TIP3 OH292156 11.013 4.312 0.928 0.0101 -0.0340 -0.1054 7086TIP3 H192157 10.939 4.330 0.985 0.5145 1.1982 0.2004 7086TIP3 H292158 11.003 4.220 0.904 0.2488 -0.8439 2.6183 7087TIP3 OH292159 5.717 8.874 14.457 -0.1929 -0.6194 -0.6419 7087TIP3 H192160 5.623 8.860 14.469 -0.1279 0.0207 0.8100 7087TIP3 H292161 5.755 8.857 14.544 1.0327 -0.8204 -1.1969 7088TIP3 OH292162 10.870 2.142 0.430 -0.4883 0.3934 0.4786 7088TIP3 H192163 10.857 2.173 0.340 -0.3423 -0.0626 0.2981 7088TIP3 H292164 10.937 2.201 0.466 1.3425 -0.9470 -0.5321 7089TIP3 OH292165 3.026 9.945 3.833 0.2555 -0.0518 0.1006 7089TIP3 H192166 2.961 10.003 3.794 -0.6496 -0.2845 1.2275 7089TIP3 H292167 2.986 9.914 3.914 2.2463 0.7645 1.4687 7090TIP3 OH292168 0.670 2.175 11.031 0.2887 -0.0710 0.0516 7090TIP3 H192169 0.583 2.165 11.070 0.3830 -1.0748 0.0302 7090TIP3 H292170 0.671 2.265 10.998 -0.4665 0.1916 0.7112 7091TIP3 OH292171 9.191 4.090 14.974 -0.2703 -0.4869 0.0953 7091TIP3 H192172 9.156 4.178 14.965 -0.2741 -0.5303 -0.3620 7091TIP3 H292173 9.241 4.076 14.894 1.3973 -0.1605 1.0312 7092TIP3 OH292174 8.451 0.400 13.472 0.3995 0.2674 0.0982 7092TIP3 H192175 8.526 0.434 13.423 1.3253 -0.2174 1.1224 7092TIP3 H292176 8.443 0.458 13.547 -3.0098 3.0053 -2.0475 7093TIP3 OH292177 5.489 10.098 10.464 -0.3643 0.5429 0.3150 7093TIP3 H192178 5.566 10.088 10.407 0.0141 -0.5334 0.9803 7093TIP3 H292179 5.445 10.176 10.431 -0.1835 -0.0784 -1.4766 7094TIP3 OH292180 6.920 1.167 15.039 0.1715 -0.3188 -0.1593 7094TIP3 H192181 6.946 1.090 14.989 0.0624 -0.3428 -0.1790 7094TIP3 H292182 6.825 1.173 15.028 0.3409 0.6025 -1.2890 7095TIP3 OH292183 9.943 2.799 1.281 0.6805 0.5006 -0.0250 7095TIP3 H192184 9.858 2.841 1.277 -0.2847 -1.3880 -0.8893 7095TIP3 H292185 10.004 2.868 1.307 -0.4828 2.8331 -2.9857 7096TIP3 OH292186 5.390 5.309 12.677 -0.4272 -0.0305 -0.1659 7096TIP3 H192187 5.425 5.373 12.616 -0.9941 2.8706 2.3002 7096TIP3 H292188 5.466 5.276 12.724 -0.3652 1.6339 0.9883 7097TIP3 OH292189 11.521 10.594 2.960 0.0224 -0.1906 0.1283 7097TIP3 H192190 11.476 10.677 2.979 0.1076 0.1875 -1.2290 7097TIP3 H292191 11.481 10.531 3.021 -2.4338 0.1155 -1.0363 7098TIP3 OH292192 0.702 6.521 2.128 -0.0106 0.2565 -0.3425 7098TIP3 H192193 0.780 6.491 2.174 -1.2695 -1.3582 0.8593 7098TIP3 H292194 0.636 6.532 2.197 -1.4913 -0.6278 -1.5639 7099TIP3 OH292195 0.680 9.654 5.809 0.2738 -0.3599 -0.7592 7099TIP3 H192196 0.605 9.613 5.766 -0.4801 -0.0094 0.1659 7099TIP3 H292197 0.695 9.601 5.887 0.8184 -0.2717 -0.8031 7100TIP3 OH292198 8.091 0.416 3.294 0.0806 -0.3851 0.7136 7100TIP3 H192199 8.016 0.380 3.248 0.2777 0.1169 -0.0158 7100TIP3 H292200 8.066 0.506 3.315 1.2399 0.5221 -1.4448 7101TIP3 OH292201 8.483 7.004 12.023 0.3418 -0.1971 0.1593 7101TIP3 H192202 8.452 7.002 12.114 2.6162 0.2218 1.0130 7101TIP3 H292203 8.505 6.914 12.002 -0.9527 -0.4230 -0.2886 7102TIP3 OH292204 1.830 8.448 6.041 -0.3554 -0.3189 0.5560 7102TIP3 H192205 1.869 8.491 5.965 0.9969 0.8805 1.8646 7102TIP3 H292206 1.748 8.495 6.056 -0.6191 -0.5490 -0.1149 7103TIP3 OH292207 0.935 7.033 1.997 -0.6210 0.1592 -0.0542 7103TIP3 H192208 0.865 7.009 2.058 -1.3076 0.1964 -0.8205 7103TIP3 H292209 0.922 7.126 1.981 -1.6778 -0.2497 -1.7936 7104TIP3 OH292210 2.170 11.638 3.977 -0.1421 -0.1270 -0.1273 7104TIP3 H192211 2.240 11.641 4.042 0.4671 0.7296 -0.8019 7104TIP3 H292212 2.143 11.546 3.976 0.4682 -0.3270 0.6719 7105TIP3 OH292213 11.169 0.467 11.412 0.2408 0.5385 1.0342 7105TIP3 H192214 11.227 0.452 11.487 1.7925 1.0135 -0.0419 7105TIP3 H292215 11.221 0.445 11.336 -0.6989 1.8155 -0.0220 7106TIP3 OH292216 11.245 7.530 13.766 0.0696 0.6451 0.2142 7106TIP3 H192217 11.340 7.537 13.773 -0.1534 2.9412 2.0489 7106TIP3 H292218 11.228 7.541 13.672 1.5757 0.5897 -0.1027 7107TIP3 OH292219 1.713 10.551 12.660 0.3702 0.3525 0.2408 7107TIP3 H192220 1.807 10.563 12.646 0.5737 -0.9642 0.3168 7107TIP3 H292221 1.676 10.552 12.571 0.3857 1.3031 0.2372 7108TIP3 OH292222 0.420 8.520 1.829 -0.0947 0.3128 0.1136 7108TIP3 H192223 0.327 8.499 1.831 0.4145 -2.4705 -1.0462 7108TIP3 H292224 0.444 8.516 1.736 1.2239 0.6933 0.4163 7109TIP3 OH292225 3.386 0.680 3.779 -0.2229 -0.5853 0.0396 7109TIP3 H192226 3.321 0.719 3.838 1.4119 0.5055 1.1774 7109TIP3 H292227 3.334 0.652 3.704 -1.9485 0.8263 0.6102 7110TIP3 OH292228 6.796 8.095 14.503 -0.5486 -0.0411 0.7602 7110TIP3 H192229 6.716 8.145 14.487 -0.3246 0.0525 -0.1287 7110TIP3 H292230 6.851 8.113 14.427 0.0890 -0.5592 1.0888 7111TIP3 OH292231 7.804 0.672 11.352 -0.7936 -0.1399 -0.1576 7111TIP3 H192232 7.796 0.578 11.340 -0.4502 0.0173 -1.7733 7111TIP3 H292233 7.713 0.704 11.354 -0.9146 -0.5100 0.6225 7112TIP3 OH292234 6.799 5.344 11.411 -0.5572 -0.4356 0.1756 7112TIP3 H192235 6.878 5.389 11.442 -0.5080 -1.1292 1.0893 7112TIP3 H292236 6.802 5.354 11.316 -1.0458 2.3510 0.3587 7113TIP3 OH292237 11.515 11.352 11.513 -0.1849 0.5938 0.2748 7113TIP3 H192238 11.474 11.281 11.463 -0.5633 0.4923 0.7313 7113TIP3 H292239 11.512 11.427 11.454 -0.3504 0.3943 0.0276 7114TIP3 OH292240 9.749 10.137 1.007 0.7900 0.4545 0.2232 7114TIP3 H192241 9.699 10.056 1.010 1.5228 -0.0583 -0.6740 7114TIP3 H292242 9.689 10.205 1.039 -0.3243 -0.2014 -0.4198 7115TIP3 OH292243 9.299 6.450 14.995 -0.3221 0.5127 -0.6373 7115TIP3 H192244 9.314 6.466 14.902 -0.7302 -0.3332 -0.8630 7115TIP3 H292245 9.226 6.387 14.997 0.0098 0.1349 0.2361 7116TIP3 OH292246 1.995 10.518 13.019 0.5717 0.2526 -0.5234 7116TIP3 H192247 1.970 10.609 13.001 -0.4908 0.1260 0.1976 7116TIP3 H292248 2.038 10.489 12.938 2.0803 1.7669 -0.3138 7117TIP3 OH292249 6.629 4.746 2.466 0.0634 -0.1405 -0.7783 7117TIP3 H192250 6.630 4.838 2.494 -0.7705 -0.1073 -0.8497 7117TIP3 H292251 6.599 4.698 2.543 -0.0099 -0.2958 -0.9048 7118TIP3 OH292252 3.125 10.185 10.434 -0.2313 -0.1936 -0.4424 7118TIP3 H192253 3.147 10.278 10.438 0.3750 -0.3609 0.6850 7118TIP3 H292254 3.036 10.180 10.470 -0.4292 -0.0061 -0.9022 7119TIP3 OH292255 4.448 7.882 13.825 -0.2745 -0.7186 -0.4352 7119TIP3 H192256 4.527 7.908 13.780 -0.1485 -1.5541 -0.7082 7119TIP3 H292257 4.431 7.953 13.887 1.1345 -0.9099 0.1981 7120TIP3 OH292258 10.714 0.402 0.928 -0.0888 -0.2357 -0.1745 7120TIP3 H192259 10.666 0.474 0.887 1.0341 0.7557 0.1893 7120TIP3 H292260 10.805 0.418 0.905 0.3673 -0.6332 1.2545 7121TIP3 OH292261 4.520 6.528 10.929 -0.3502 0.1364 0.2688 7121TIP3 H192262 4.610 6.557 10.914 1.0198 -3.0180 1.4640 7121TIP3 H292263 4.516 6.514 11.024 -2.0434 0.0646 0.2007 7122TIP3 OH292264 9.796 10.755 3.203 0.1216 -0.5307 0.0836 7122TIP3 H192265 9.714 10.736 3.156 0.5338 -0.7743 -0.5510 7122TIP3 H292266 9.768 10.799 3.283 -0.5717 0.3242 -0.6063 7123TIP3 OH292267 9.845 2.377 14.845 -0.2817 -0.0945 -0.5126 7123TIP3 H192268 9.764 2.413 14.809 -1.6228 -2.1052 0.3110 7123TIP3 H292269 9.904 2.453 14.851 -1.4047 1.0845 -2.8855 7124TIP3 OH292270 5.010 6.811 11.687 0.6649 -0.0537 -0.0991 7124TIP3 H192271 4.925 6.852 11.674 0.3228 -0.8403 -0.4571 7124TIP3 H292272 5.004 6.768 11.772 1.0460 0.6827 0.3071 7125TIP3 OH292273 11.998 4.616 3.887 0.1063 -0.1823 -0.1858 7125TIP3 H192274 11.965 4.526 3.885 1.3408 -0.6310 -1.3552 7125TIP3 H292275 12.029 4.632 3.798 1.9292 0.6289 0.5627 7126TIP3 OH292276 1.739 9.680 2.809 0.0667 0.0614 0.4238 7126TIP3 H192277 1.801 9.739 2.853 -0.3832 0.2062 0.8731 7126TIP3 H292278 1.676 9.657 2.877 -1.6622 1.6803 -0.5499 7127TIP3 OH292279 10.303 0.819 2.047 0.3799 0.1904 -0.4796 7127TIP3 H192280 10.391 0.791 2.070 0.1634 0.0431 0.1943 7127TIP3 H292281 10.316 0.890 1.984 0.9587 -0.4594 -1.1156 7128TIP3 OH292282 10.126 1.762 1.060 -0.4068 -0.4438 -0.3364 7128TIP3 H192283 10.082 1.807 1.132 -0.6292 -2.0845 0.5890 7128TIP3 H292284 10.055 1.739 0.999 -0.5523 -1.1517 0.0909 7129TIP3 OH292285 2.624 11.663 1.553 -0.1590 0.3865 0.0348 7129TIP3 H192286 2.557 11.706 1.607 0.8329 1.2067 0.6369 7129TIP3 H292287 2.578 11.640 1.472 -1.8498 -1.3930 1.4081 7130TIP3 OH292288 5.263 5.346 5.121 -0.3685 -0.9097 0.2325 7130TIP3 H192289 5.325 5.392 5.064 -1.8536 -1.3315 -1.8738 7130TIP3 H292290 5.199 5.413 5.145 -0.3204 -0.9719 0.5354 7131TIP3 OH292291 12.001 7.702 1.632 -0.4032 -0.4239 -0.9056 7131TIP3 H192292 12.043 7.622 1.599 -1.1416 -0.2219 -2.4084 7131TIP3 H292293 11.912 7.699 1.596 -0.1180 1.6079 -1.8992 7132TIP3 OH292294 7.558 0.217 0.985 -0.0487 0.2759 -0.4325 7132TIP3 H192295 7.515 0.170 1.056 -0.1984 0.9675 -0.0467 7132TIP3 H292296 7.628 0.160 0.957 0.9120 0.5590 1.2290 7133TIP3 OH292297 11.474 11.069 9.883 -0.3843 0.1956 -0.3179 7133TIP3 H192298 11.559 11.028 9.870 -0.2640 0.9395 -2.2600 7133TIP3 H292299 11.491 11.163 9.874 -1.0664 0.5427 1.5423 7134TIP3 OH292300 8.157 2.532 11.118 -0.6919 -0.0071 0.1406 7134TIP3 H192301 8.129 2.624 11.121 1.5049 0.7092 2.4334 7134TIP3 H292302 8.207 2.525 11.036 0.3193 1.2961 0.6071 7135TIP3 OH292303 7.332 4.572 4.843 0.3947 0.4120 0.4557 7135TIP3 H192304 7.368 4.619 4.767 0.1894 -2.2030 -1.4068 7135TIP3 H292305 7.407 4.556 4.899 1.2587 -0.5151 -0.8878 7136TIP3 OH292306 9.301 2.270 10.830 0.9078 -0.1324 -0.5521 7136TIP3 H192307 9.246 2.346 10.849 -2.3733 -2.1151 -1.3120 7136TIP3 H292308 9.361 2.265 10.904 -0.2755 1.9007 0.6349 7137TIP3 OH292309 4.913 9.007 6.604 -0.1019 -0.3022 -0.2257 7137TIP3 H192310 4.971 9.073 6.643 -0.5499 -0.2819 0.4110 7137TIP3 H292311 4.946 8.997 6.515 -0.5953 1.4797 -0.6540 7138TIP3 OH292312 10.446 3.267 0.372 -0.4622 -0.4551 -1.2321 7138TIP3 H192313 10.424 3.279 0.465 1.8956 0.3135 -0.6925 7138TIP3 H292314 10.483 3.351 0.345 2.8623 -1.8872 -1.5874 7139TIP3 OH292315 2.746 5.090 14.066 0.7522 0.6251 0.0356 7139TIP3 H192316 2.840 5.102 14.068 0.7820 0.5047 -0.5262 7139TIP3 H292317 2.733 5.003 14.028 0.4613 -0.0582 1.6005 7140TIP3 OH292318 1.240 6.396 11.436 0.1356 0.5185 -0.0185 7140TIP3 H192319 1.209 6.444 11.512 0.2369 0.2013 0.2288 7140TIP3 H292320 1.334 6.384 11.451 0.1937 0.6249 -0.2871 7141TIP3 OH292321 11.335 1.383 11.523 -0.5736 0.2869 -0.7632 7141TIP3 H192322 11.392 1.391 11.599 -0.0104 0.4619 -1.1999 7141TIP3 H292323 11.313 1.290 11.519 -0.2881 0.2115 -0.6084 7142TIP3 OH292324 4.507 3.019 5.054 0.0352 0.4390 0.3929 7142TIP3 H192325 4.522 3.113 5.043 -2.0528 0.6264 -1.6263 7142TIP3 H292326 4.430 3.014 5.111 -0.2341 0.0116 0.0040 7143TIP3 OH292327 7.929 3.066 10.531 -0.2508 -0.3484 -0.8353 7143TIP3 H192328 7.972 3.032 10.453 0.7029 0.0120 -0.4833 7143TIP3 H292329 7.859 3.003 10.550 1.1285 -1.8305 -0.4946 7144TIP3 OH292330 10.786 7.582 14.827 0.1561 -0.1286 -0.8430 7144TIP3 H192331 10.851 7.512 14.820 2.4204 1.7305 0.0032 7144TIP3 H292332 10.813 7.647 14.762 -1.5520 0.2368 -1.2370 7145TIP3 OH292333 9.437 6.865 11.076 0.4873 0.3528 0.7197 7145TIP3 H192334 9.364 6.810 11.103 1.2046 -0.4800 1.0139 7145TIP3 H292335 9.420 6.884 10.984 -1.0173 1.6700 1.2199 7146TIP3 OH292336 0.093 1.541 15.408 0.0695 -0.3352 -0.5789 7146TIP3 H192337 0.019 1.592 15.442 1.4157 1.5744 -0.3954 7146TIP3 H292338 0.100 1.467 0.007 -0.4892 0.4984 0.5506 7147TIP3 OH292339 7.801 8.658 13.813 0.1955 0.0670 0.2354 7147TIP3 H192340 7.862 8.608 13.759 0.5649 -0.5874 1.2201 7147TIP3 H292341 7.770 8.729 13.757 0.7513 -0.4516 -0.7376 7148TIP3 OH292342 3.113 1.790 0.212 -0.2332 -0.5180 -0.2935 7148TIP3 H192343 3.143 1.877 0.237 1.5429 -1.2811 0.4691 7148TIP3 H292344 3.083 1.751 0.294 -0.7394 -0.7247 -0.5739 7149TIP3 OH292345 9.766 2.710 3.891 -0.2024 -0.0507 -0.1819 7149TIP3 H192346 9.799 2.798 3.908 0.7780 -0.9886 4.2572 7149TIP3 H292347 9.671 2.719 3.893 -0.1156 0.9027 0.8180 7150TIP3 OH292348 7.381 5.069 15.054 -0.0642 0.4552 0.3384 7150TIP3 H192349 7.380 5.149 15.002 -0.9049 -0.8455 -1.7902 7150TIP3 H292350 7.432 5.007 15.001 -0.8019 -0.8803 1.1315 7151TIP3 OH292351 8.918 1.393 2.001 -0.0749 -0.9968 -0.1696 7151TIP3 H192352 8.858 1.464 2.024 0.9731 -0.5658 1.3773 7151TIP3 H292353 8.864 1.314 2.007 -0.1659 -0.8063 2.9083 7152TIP3 OH292354 10.376 8.573 13.917 -0.0823 -0.0171 0.0390 7152TIP3 H192355 10.470 8.586 13.922 0.0235 0.5762 -2.3551 7152TIP3 H292356 10.339 8.659 13.938 0.0687 0.5707 -1.9374 7153TIP3 OH292357 4.684 1.084 4.556 0.2341 0.5377 0.4358 7153TIP3 H192358 4.720 1.037 4.480 -0.6595 -0.2099 0.4677 7153TIP3 H292359 4.669 1.173 4.523 -0.4898 0.1252 -0.3757 7154TIP3 OH292360 11.798 9.831 10.031 0.0040 -0.0141 -0.3360 7154TIP3 H192361 11.762 9.808 10.117 0.8832 -0.1741 -0.0063 7154TIP3 H292362 11.892 9.840 10.046 0.2526 -0.6703 -1.4128 7155TIP3 OH292363 8.339 5.253 3.637 0.2023 -0.2266 0.3846 7155TIP3 H192364 8.277 5.281 3.703 -1.4710 1.8051 -1.8852 7155TIP3 H292365 8.301 5.173 3.600 0.5351 -0.6975 1.0481 7156TIP3 OH292366 9.686 6.889 0.069 -0.1030 0.4288 0.6700 7156TIP3 H192367 9.618 6.928 0.013 0.6507 0.4223 -0.2924 7156TIP3 H292368 9.644 6.876 0.153 -1.3040 0.3945 0.0855 7157TIP3 OH292369 5.917 1.911 12.892 -0.1540 -0.3220 -0.5180 7157TIP3 H192370 5.889 1.976 12.828 1.1541 -0.6059 -1.4191 7157TIP3 H292371 5.972 1.851 12.842 0.6051 -0.7644 0.8120 7158TIP3 OH292372 0.816 9.833 5.249 0.2605 0.9453 -0.2480 7158TIP3 H192373 0.789 9.791 5.167 -1.4104 0.7880 0.3502 7158TIP3 H292374 0.906 9.804 5.263 -0.5234 -1.7398 -0.3051 7159TIP3 OH292375 11.865 3.166 4.989 0.2339 -0.3561 0.4093 7159TIP3 H192376 11.803 3.183 4.919 1.4476 -1.0051 -0.8689 7159TIP3 H292377 11.811 3.159 5.068 -1.0082 2.1510 -0.1021 7160TIP3 OH292378 5.378 4.756 15.093 0.2019 -0.0797 -0.0151 7160TIP3 H192379 5.341 4.823 15.036 0.5213 2.2278 2.3121 7160TIP3 H292380 5.354 4.784 15.181 3.4255 -1.0309 1.2943 7161TIP3 OH292381 10.347 1.125 2.390 0.6712 -0.1652 -0.0731 7161TIP3 H192382 10.273 1.068 2.413 -0.4075 1.0220 -0.4680 7161TIP3 H292383 10.412 1.109 2.459 0.3251 -1.6951 -0.0598 7162TIP3 OH292384 10.649 2.571 12.632 -0.5443 0.4711 0.0061 7162TIP3 H192385 10.633 2.525 12.714 2.8782 -2.0881 -0.5144 7162TIP3 H292386 10.676 2.659 12.658 -2.5892 0.7569 1.3530 7163TIP3 OH292387 4.938 3.506 13.898 0.0001 -0.6905 0.2259 7163TIP3 H192388 5.012 3.567 13.892 0.0829 -0.9286 -1.7165 7163TIP3 H292389 4.888 3.537 13.974 -0.1020 1.9613 -0.8201 7164TIP3 OH292390 2.379 9.003 5.138 -0.5420 0.6201 -0.1112 7164TIP3 H192391 2.444 8.952 5.187 -1.3131 0.6633 1.0126 7164TIP3 H292392 2.430 9.064 5.085 0.3310 0.6573 0.7434 7165TIP3 OH292393 1.395 11.861 3.204 -0.4203 -0.1256 0.1885 7165TIP3 H192394 1.477 11.848 3.252 -0.1967 -0.5106 -0.2815 7165TIP3 H292395 1.396 11.793 3.136 -1.2133 -0.2441 0.2851 7166TIP3 OH292396 8.464 4.300 2.238 0.1593 0.4278 -0.4008 7166TIP3 H192397 8.486 4.208 2.254 0.6623 0.7822 1.2231 7166TIP3 H292398 8.473 4.311 2.144 3.0396 -0.4905 -0.3443 7167TIP3 OH292399 5.195 10.052 14.215 -0.0990 -0.3126 0.0454 7167TIP3 H192400 5.138 10.092 14.280 -1.7361 -0.8466 -0.9834 7167TIP3 H292401 5.135 10.003 14.158 1.5348 -2.0189 -0.3123 7168TIP3 OH292402 0.101 5.687 5.161 -0.2144 -0.1951 0.2519 7168TIP3 H192403 0.107 5.665 5.068 1.3941 3.0363 -0.5386 7168TIP3 H292404 0.183 5.655 5.199 -0.2181 -0.2031 0.2536 7169TIP3 OH292405 3.378 4.575 14.005 -0.0121 0.6034 0.2889 7169TIP3 H192406 3.402 4.508 13.941 1.3703 1.2332 0.0883 7169TIP3 H292407 3.446 4.568 14.072 0.1377 1.7641 0.2742 7170TIP3 OH292408 10.282 6.494 0.772 -0.2470 -0.1438 -0.2934 7170TIP3 H192409 10.195 6.485 0.734 -0.3753 1.0175 -0.3280 7170TIP3 H292410 10.300 6.588 0.767 0.6687 -0.2675 0.4671 7171TIP3 OH292411 7.661 2.779 3.995 -0.0014 0.3074 -0.0002 7171TIP3 H192412 7.627 2.781 4.085 0.4589 -1.6842 0.2645 7171TIP3 H292413 7.602 2.720 3.948 -0.0629 1.0993 -0.9486 7172TIP3 OH292414 1.045 3.779 3.950 -0.3261 0.4832 -0.3864 7172TIP3 H192415 1.120 3.805 3.897 -0.8550 0.6889 -1.0387 7172TIP3 H292416 1.083 3.730 4.023 0.2878 -1.7227 -2.0851 7173TIP3 OH292417 5.666 10.934 11.114 -0.0701 0.1772 0.0485 7173TIP3 H192418 5.662 10.839 11.128 -0.4184 0.0758 -0.7012 7173TIP3 H292419 5.717 10.945 11.034 0.1461 0.6366 0.2462 7174TIP3 OH292420 11.959 9.297 1.158 -1.1790 0.2994 -0.2058 7174TIP3 H192421 11.910 9.226 1.118 -1.2288 0.7885 -1.0388 7174TIP3 H292422 12.009 9.336 1.086 -0.3812 0.4752 0.4291 7175TIP3 OH292423 0.860 1.401 4.163 0.1436 0.7593 0.0457 7175TIP3 H192424 0.919 1.461 4.208 -0.4642 0.6794 0.9600 7175TIP3 H292425 0.811 1.457 4.102 -1.5964 1.5363 2.0536 7176TIP3 OH292426 1.816 10.555 2.182 0.8658 0.2045 0.0607 7176TIP3 H192427 1.822 10.462 2.160 1.2974 0.0704 0.6987 7176TIP3 H292428 1.754 10.557 2.256 0.8545 0.4261 0.0436 7177TIP3 OH292429 5.130 0.739 1.645 0.6131 -0.8068 -0.2672 7177TIP3 H192430 5.136 0.825 1.686 -1.8910 -0.7048 0.0745 7177TIP3 H292431 5.115 0.758 1.552 -0.5926 -0.8031 -0.0939 7178TIP3 OH292432 6.087 5.891 12.181 0.2913 0.4839 -0.4972 7178TIP3 H192433 5.994 5.892 12.158 0.4471 0.2809 -1.1749 7178TIP3 H292434 6.132 5.890 12.096 0.9231 1.2181 -0.1768 7179TIP3 OH292435 1.148 1.410 12.345 -0.7760 -0.3199 -0.0266 7179TIP3 H192436 1.083 1.351 12.308 -1.2581 -0.3253 0.8027 7179TIP3 H292437 1.099 1.465 12.406 -0.2630 0.6666 -0.4663 7180TIP3 OH292438 7.451 1.618 11.125 0.8565 -0.2197 0.2590 7180TIP3 H192439 7.391 1.598 11.197 -1.7382 3.0237 -0.7685 7180TIP3 H292440 7.510 1.685 11.160 1.5440 -0.7752 0.1899 7181TIP3 OH292441 8.524 9.852 13.036 0.0143 -0.6559 0.4736 7181TIP3 H192442 8.565 9.928 12.996 -0.6985 -1.2800 -1.5543 7181TIP3 H292443 8.431 9.871 13.036 -0.0458 -0.8930 1.4128 7182TIP3 OH292444 1.194 12.063 14.069 0.4437 0.5086 -0.1362 7182TIP3 H192445 1.219 11.989 14.124 2.0870 1.6014 0.6853 7182TIP3 H292446 1.251 12.055 13.992 -2.0859 -1.2169 -1.9782 7183TIP3 OH292447 0.163 2.793 14.615 0.1145 -0.2631 -0.1243 7183TIP3 H192448 0.158 2.889 14.615 -1.0759 -0.1912 3.1736 7183TIP3 H292449 0.186 2.770 14.525 -0.8684 3.0255 -1.3573 7184TIP3 OH292450 7.761 5.691 11.031 0.1021 -0.5497 0.1744 7184TIP3 H192451 7.790 5.746 10.958 -0.7417 0.6096 0.6772 7184TIP3 H292452 7.668 5.675 11.013 0.1070 -0.9909 0.5452 7185TIP3 OH292453 0.392 9.574 1.169 0.4128 0.7252 -0.0883 7185TIP3 H192454 0.406 9.480 1.158 1.1256 0.6684 1.0616 7185TIP3 H292455 0.449 9.614 1.103 1.9027 0.3662 0.9295 7186TIP3 OH292456 3.411 9.422 11.400 0.7457 0.1109 -0.8411 7186TIP3 H192457 3.500 9.455 11.414 0.8750 -0.3937 -0.4403 7186TIP3 H292458 3.356 9.500 11.400 1.2296 0.4676 -1.4903 7187TIP3 OH292459 7.830 10.889 14.357 -0.3845 0.3719 -0.2322 7187TIP3 H192460 7.888 10.838 14.300 -1.3445 -1.0692 0.0313 7187TIP3 H292461 7.760 10.918 14.299 0.3638 1.7869 -0.4675 7188TIP3 OH292462 4.314 9.671 11.378 -0.1597 0.2877 0.0485 7188TIP3 H192463 4.310 9.718 11.461 0.5221 -0.4858 0.5407 7188TIP3 H292464 4.229 9.626 11.372 -0.7188 1.3564 -0.3121 7189TIP3 OH292465 4.993 4.677 12.211 -0.4646 -0.4888 -1.0174 7189TIP3 H192466 4.931 4.745 12.184 -0.9898 -1.1676 -1.5712 7189TIP3 H292467 4.967 4.654 12.300 2.4379 3.1134 1.0853 7190TIP3 OH292468 8.861 10.259 3.777 -0.2974 -0.1632 -0.3794 7190TIP3 H192469 8.814 10.250 3.860 -0.0428 -0.8105 -0.2978 7190TIP3 H292470 8.813 10.327 3.730 0.1991 0.9992 0.7300 7191TIP3 OH292471 4.361 11.638 3.289 -1.1977 0.2430 -0.6025 7191TIP3 H192472 4.284 11.612 3.340 -0.3193 0.1033 0.7247 7191TIP3 H292473 4.394 11.716 3.333 -0.3206 0.0238 -0.8396 7192TIP3 OH292474 2.524 0.636 4.590 0.7220 0.2077 0.2491 7192TIP3 H192475 2.524 0.727 4.561 0.2534 -0.2070 -1.1677 7192TIP3 H292476 2.445 0.599 4.550 1.0404 -0.8709 0.6020 7193TIP3 OH292477 4.659 9.544 2.017 -0.6184 -0.8520 0.0512 7193TIP3 H192478 4.596 9.474 2.004 -0.2407 -1.2620 0.4046 7193TIP3 H292479 4.648 9.600 1.941 -1.2582 -1.0313 0.0029 7194TIP3 OH292480 3.618 7.784 11.561 -0.5386 -0.5288 0.7662 7194TIP3 H192481 3.666 7.794 11.479 1.2021 1.7475 1.9643 7194TIP3 H292482 3.526 7.783 11.534 0.0118 -0.6569 -1.2738 7195TIP3 OH292483 3.289 10.000 13.993 -0.3726 0.3237 -0.1059 7195TIP3 H192484 3.236 10.056 13.936 -2.8246 -1.7465 -0.0564 7195TIP3 H292485 3.226 9.962 14.055 1.8974 0.9593 2.8033 7196TIP3 OH292486 5.710 2.524 1.530 -0.1229 0.0722 -0.4127 7196TIP3 H192487 5.708 2.597 1.592 -1.6103 -0.9135 0.8006 7196TIP3 H292488 5.653 2.552 1.458 -1.7326 -0.3066 0.6422 7197TIP3 OH292489 12.093 2.677 4.951 -0.1757 0.3001 -0.9437 7197TIP3 H192490 0.041 2.642 4.899 0.1453 -0.1281 -0.2228 7197TIP3 H292491 12.081 2.766 4.918 2.7952 1.5719 0.9867 7198TIP3 OH292492 4.336 5.791 15.016 0.0250 -0.2119 -0.1704 7198TIP3 H192493 4.248 5.807 15.050 1.2259 2.3093 2.2416 7198TIP3 H292494 4.355 5.868 14.963 0.8980 -0.5428 -0.3486 7199TIP3 OH292495 8.545 8.556 4.630 -0.0547 0.2916 0.0651 7199TIP3 H192496 8.476 8.607 4.673 0.7252 0.7999 0.7545 7199TIP3 H292497 8.582 8.614 4.564 0.5997 0.5194 0.6131 7200TIP3 OH292498 4.232 4.007 11.210 -0.0893 -0.5059 0.0907 7200TIP3 H192499 4.242 4.102 11.206 -0.3318 -0.5243 -1.8328 7200TIP3 H292500 4.139 3.993 11.229 -0.2646 -0.3447 -0.6240 7201TIP3 OH292501 9.308 8.400 10.420 -0.3255 -0.2817 -0.0811 7201TIP3 H192502 9.398 8.371 10.433 0.7116 1.9655 -1.6617 7201TIP3 H292503 9.257 8.319 10.413 1.7582 -1.6269 -0.3221 7202TIP3 OH292504 1.565 7.017 5.507 -0.3466 0.2902 -0.1511 7202TIP3 H192505 1.500 6.948 5.524 0.3440 -0.3269 0.0386 7202TIP3 H292506 1.513 7.098 5.503 -1.1538 -0.2163 -0.2340 7203TIP3 OH292507 3.370 7.527 13.693 0.0853 -0.2181 -0.5795 7203TIP3 H192508 3.444 7.465 13.692 0.0987 -0.2080 -0.3134 7203TIP3 H292509 3.319 7.504 13.615 -2.2296 -3.3761 1.5991 7204TIP3 OH292510 5.795 0.610 3.950 0.6304 0.1715 -0.3909 7204TIP3 H192511 5.775 0.657 4.031 0.6346 0.3795 -0.5126 7204TIP3 H292512 5.721 0.550 3.939 0.1238 0.8592 -0.7767 7205TIP3 OH292513 5.807 4.012 14.693 -0.2605 -0.1158 -0.0952 7205TIP3 H192514 5.719 4.034 14.724 -0.5299 -1.4548 0.1588 7205TIP3 H292515 5.803 3.918 14.675 0.7728 0.0378 -1.2600 7206TIP3 OH292516 1.888 4.711 10.802 -0.3985 -0.2536 -0.0210 7206TIP3 H192517 1.959 4.717 10.865 -0.8061 1.0453 0.3462 7206TIP3 H292518 1.924 4.661 10.728 0.4828 -0.6655 0.6808 7207TIP3 OH292519 7.007 12.123 10.133 0.1624 0.3906 -0.6726 7207TIP3 H192520 7.074 12.059 10.109 0.7887 1.3421 -1.5109 7207TIP3 H292521 6.964 0.022 10.051 0.0301 1.1472 -0.4024 7208TIP3 OH292522 4.634 3.003 3.024 -0.5430 0.3865 0.0331 7208TIP3 H192523 4.541 3.024 3.021 -1.0641 -1.2529 2.3456 7208TIP3 H292524 4.650 2.954 2.943 -1.7385 0.4119 -0.2362 7209TIP3 OH292525 1.303 11.895 4.365 -0.8487 0.6812 0.1971 7209TIP3 H192526 1.344 11.976 4.335 -0.5421 0.9084 1.1852 7209TIP3 H292527 1.372 11.849 4.412 -1.2608 0.2480 0.3845 7210TIP3 OH292528 6.309 0.840 14.565 0.4640 0.6680 -0.2704 7210TIP3 H192529 6.288 0.758 14.610 -0.6574 0.7027 -0.6876 7210TIP3 H292530 6.385 0.874 14.612 0.4758 -0.2275 0.3961 7211TIP3 OH292531 3.150 0.089 3.740 0.4064 -0.1825 0.4344 7211TIP3 H192532 3.106 0.112 3.658 0.4542 1.0200 0.7389 7211TIP3 H292533 3.243 0.090 3.719 0.3725 -1.3737 0.1396 7212TIP3 OH292534 6.791 8.902 10.592 0.1870 0.1269 -0.0049 7212TIP3 H192535 6.783 8.890 10.687 0.5290 -0.0250 0.0043 7212TIP3 H292536 6.808 8.995 10.581 -0.1439 0.1967 0.0656 7213TIP3 OH292537 5.484 10.092 1.934 0.3482 -0.7076 -0.7144 7213TIP3 H192538 5.531 10.120 1.855 1.5344 -1.3042 -0.2419 7213TIP3 H292539 5.540 10.120 2.006 -0.8357 0.0369 -0.0523 7214TIP3 OH292540 6.458 11.420 0.109 0.3020 0.2580 0.1484 7214TIP3 H192541 6.405 11.493 0.141 0.7908 1.0792 -0.8694 7214TIP3 H292542 6.482 11.444 0.020 1.1589 -0.7734 0.0711 7215TIP3 OH292543 6.416 1.029 13.214 -0.5573 0.5985 -0.4441 7215TIP3 H192544 6.444 1.003 13.302 0.1004 0.0535 -0.8031 7215TIP3 H292545 6.339 0.975 13.197 0.3083 -0.5733 -0.8506 7216TIP3 OH292546 7.067 4.659 3.221 0.2387 0.0808 -0.1151 7216TIP3 H192547 7.029 4.615 3.145 0.6584 -1.2695 0.4326 7216TIP3 H292548 6.993 4.703 3.262 0.1214 1.4547 -1.6757 7217TIP3 OH292549 6.709 2.619 13.144 -0.5417 -0.1145 0.2806 7217TIP3 H192550 6.627 2.592 13.186 -0.7549 0.2598 0.1143 7217TIP3 H292551 6.774 2.617 13.213 -1.2358 2.2229 1.0941 7218TIP3 OH292552 1.106 8.430 0.425 -0.2440 0.2451 0.2258 7218TIP3 H192553 1.118 8.335 0.417 1.3942 0.5438 -1.6177 7218TIP3 H292554 1.194 8.465 0.422 -0.8827 1.8903 -0.0218 7219TIP3 OH292555 5.550 11.816 0.750 0.3138 -0.2074 -1.0951 7219TIP3 H192556 5.539 11.733 0.795 0.8887 -0.0737 -0.7071 7219TIP3 H292557 5.502 11.805 0.668 -0.7721 -0.4410 -0.4487 7220TIP3 OH292558 3.179 9.450 13.205 -0.2195 -0.0340 0.0907 7220TIP3 H192559 3.226 9.366 13.201 -1.0249 -0.4673 -0.9643 7220TIP3 H292560 3.245 9.515 13.183 0.3659 -0.4166 0.6887 7221TIP3 OH292561 8.273 0.219 1.999 0.6281 -0.1033 0.7074 7221TIP3 H192562 8.367 0.218 1.977 0.3352 -0.1452 -0.6187 7221TIP3 H292563 8.247 0.311 1.988 0.3422 -0.2337 0.2923 7222TIP3 OH292564 11.134 6.938 15.165 -0.0331 0.2282 0.3205 7222TIP3 H192565 11.056 6.958 15.114 -1.5236 -0.5447 2.1669 7222TIP3 H292566 11.119 6.849 15.197 1.2711 0.3373 1.3251 7223TIP3 OH292567 2.138 2.995 1.664 0.1155 0.2006 -0.0792 7223TIP3 H192568 2.138 2.906 1.697 -1.2167 -0.1262 -0.8819 7223TIP3 H292569 2.093 3.046 1.731 0.4468 0.1780 0.1599 7224TIP3 OH292570 1.671 2.790 12.314 -0.1001 0.0173 0.6729 7224TIP3 H192571 1.688 2.711 12.262 0.7612 -0.9735 2.4068 7224TIP3 H292572 1.690 2.863 12.254 0.0856 -1.0742 -0.6377 7225TIP3 OH292573 1.318 12.047 12.407 -0.5693 -0.5002 -0.3650 7225TIP3 H192574 1.262 12.060 12.484 -0.6991 2.7359 -0.8674 7225TIP3 H292575 1.270 12.087 12.335 0.3748 -1.7992 -1.7728 7226TIP3 OH292576 4.045 1.904 4.302 -0.2714 -0.0792 0.2891 7226TIP3 H192577 4.035 1.897 4.207 0.7541 0.5997 0.1107 7226TIP3 H292578 3.964 1.945 4.331 -1.6756 -2.5319 0.0551 7227TIP3 OH292579 4.085 9.020 13.988 -0.0038 -0.6029 0.0717 7227TIP3 H192580 3.995 9.040 14.013 0.6047 1.6351 0.6517 7227TIP3 H292581 4.108 9.088 13.925 0.7138 -2.2507 -1.5382 7228TIP3 OH292582 1.400 2.613 2.088 -0.5105 -0.2465 -0.6018 7228TIP3 H192583 1.340 2.644 2.021 -0.3262 -0.4562 -0.8669 7228TIP3 H292584 1.432 2.529 2.054 0.9076 0.4641 -1.0515 7229TIP3 OH292585 7.156 0.870 9.219 -0.5832 0.7102 -0.6025 7229TIP3 H192586 7.192 0.796 9.268 0.9776 2.1794 0.5830 7229TIP3 H292587 7.156 0.841 9.128 -1.9782 -1.4728 0.0202 7230TIP3 OH292588 0.270 4.684 4.555 -0.2718 -0.0698 -0.6352 7230TIP3 H192589 0.284 4.590 4.542 0.6147 0.2973 -2.8777 7230TIP3 H292590 0.234 4.714 4.471 -2.3381 1.3092 0.6525 7231TIP3 OH292591 5.036 8.361 14.747 0.0947 -0.0841 0.6257 7231TIP3 H192592 5.127 8.388 14.751 -0.4217 1.9794 0.0215 7231TIP3 H292593 5.035 8.284 14.691 1.2561 1.0052 -0.9663 7232TIP3 OH292594 4.158 4.852 4.763 -0.8361 -0.2625 -0.3504 7232TIP3 H192595 4.230 4.812 4.713 0.9606 0.5974 1.3822 7232TIP3 H292596 4.131 4.927 4.710 0.0059 -0.2328 -0.7676 7233TIP3 OH292597 7.646 4.473 10.012 0.5096 0.5490 0.3489 7233TIP3 H192598 7.669 4.381 10.001 -0.7776 0.1304 1.0141 7233TIP3 H292599 7.717 4.521 9.968 -0.0519 -0.7931 -2.1692 7234TIP3 OH292600 3.605 3.094 13.255 -0.1239 0.7092 -0.5939 7234TIP3 H192601 3.609 3.067 13.164 -0.4330 0.5220 -0.5521 7234TIP3 H292602 3.528 3.151 13.260 1.2609 2.7338 -0.9812 7235TIP3 OH292603 10.834 9.942 11.291 -0.2298 -0.7337 0.3154 7235TIP3 H192604 10.770 9.931 11.221 -0.0160 -0.0333 -0.0009 7235TIP3 H292605 10.916 9.960 11.246 -0.2210 0.3909 0.7469 7236TIP3 OH292606 0.559 3.341 3.762 -0.6814 -0.1408 0.0664 7236TIP3 H192607 0.489 3.399 3.791 -0.1288 1.2169 -1.1679 7236TIP3 H292608 0.516 3.258 3.742 -2.2365 1.0557 -1.9920 7237TIP3 OH292609 10.939 3.553 12.520 0.8624 -0.5036 0.3203 7237TIP3 H192610 10.883 3.525 12.592 -1.1814 2.8918 0.2287 7237TIP3 H292611 10.894 3.520 12.442 0.5493 -0.2540 0.3918 7238TIP3 OH292612 6.029 5.190 0.074 0.0543 -0.1082 -0.4360 7238TIP3 H192613 6.083 5.112 0.085 -0.0675 -0.3964 -1.7419 7238TIP3 H292614 6.032 5.234 0.159 1.0657 -0.9319 -0.0354 7239TIP3 OH292615 3.915 4.993 5.379 -0.1641 -0.1818 -0.1875 7239TIP3 H192616 3.858 4.928 5.338 -1.3625 0.2369 0.7658 7239TIP3 H292617 3.971 5.024 5.307 1.6950 -3.4537 -0.3555 7240TIP3 OH292618 6.723 3.023 1.514 0.4299 0.3866 0.3157 7240TIP3 H192619 6.814 3.000 1.497 0.0834 -0.1629 -0.9790 7240TIP3 H292620 6.716 3.115 1.489 0.3411 0.0618 -0.9503 7241TIP3 OH292621 5.871 4.443 12.150 0.0413 0.0726 0.2827 7241TIP3 H192622 5.800 4.380 12.158 -0.5514 0.6783 -0.0673 7241TIP3 H292623 5.828 4.529 12.154 0.9403 0.5043 2.0043 7242TIP3 OH292624 0.642 0.696 14.815 0.0624 0.1137 -0.1700 7242TIP3 H192625 0.562 0.747 14.827 -0.2574 -0.3601 -0.2719 7242TIP3 H292626 0.626 0.615 14.863 0.3474 -0.1198 -0.4623 7243TIP3 OH292627 3.012 10.665 10.939 0.2370 0.5174 0.2987 7243TIP3 H192628 2.966 10.713 11.008 1.6479 2.0648 0.2258 7243TIP3 H292629 3.093 10.714 10.925 1.3600 -1.4233 -0.4197 7244TIP3 OH292630 6.936 6.638 12.621 -0.1513 -0.0500 -0.1741 7244TIP3 H192631 7.018 6.650 12.573 0.0267 -0.3897 0.0452 7244TIP3 H292632 6.959 6.579 12.693 -0.8374 -1.0589 -0.7612 7245TIP3 OH292633 8.542 1.928 2.253 0.3601 -0.4902 0.0675 7245TIP3 H192634 8.452 1.945 2.225 -0.0238 -1.2446 0.8013 7245TIP3 H292635 8.557 1.991 2.324 0.0823 -0.9943 0.5754 7246TIP3 OH292636 7.734 7.634 0.822 -0.2509 -0.1921 -0.0479 7246TIP3 H192637 7.719 7.559 0.880 0.3778 0.1087 0.5131 7246TIP3 H292638 7.803 7.605 0.762 0.4846 0.1701 0.6132 7247TIP3 OH292639 1.357 8.196 2.098 0.4911 0.4800 -0.8227 7247TIP3 H192640 1.413 8.118 2.107 -0.3568 -0.0629 -0.0714 7247TIP3 H292641 1.418 8.269 2.106 0.9728 -0.0731 1.3459 7248TIP3 OH292642 12.010 3.828 14.742 0.0845 -0.0083 0.4607 7248TIP3 H192643 11.950 3.873 14.801 0.0039 -0.7472 0.9555 7248TIP3 H292644 12.044 3.754 14.794 1.5622 0.5005 0.2586 7249TIP3 OH292645 6.669 7.518 3.144 0.6594 -0.0864 -0.7955 7249TIP3 H192646 6.671 7.487 3.234 -3.5232 -0.4639 -0.6374 7249TIP3 H292647 6.703 7.608 3.149 1.4010 -0.4221 0.9431 7250TIP3 OH292648 6.037 4.113 2.861 0.0967 -0.1627 0.4786 7250TIP3 H192649 6.115 4.084 2.907 0.2289 0.7999 0.8845 7250TIP3 H292650 6.067 4.183 2.802 -0.3715 -0.1164 0.2846 7251TIP3 OH292651 5.128 10.226 5.181 -0.3762 0.2027 -0.1707 7251TIP3 H192652 5.188 10.275 5.126 1.2531 2.4567 3.2581 7251TIP3 H292653 5.055 10.286 5.197 -0.2551 0.0621 1.0018 7252TIP3 OH292654 0.174 7.077 2.431 -0.0159 0.3172 0.1450 7252TIP3 H192655 0.222 7.091 2.512 0.8368 1.0261 -0.4611 7252TIP3 H292656 0.107 7.146 2.429 -3.4016 -2.5181 2.5599 7253TIP3 OH292657 7.192 8.344 12.997 0.3673 0.2964 0.3871 7253TIP3 H192658 7.141 8.297 13.064 -0.0030 0.8696 0.5189 7253TIP3 H292659 7.126 8.379 12.937 0.7506 -1.3331 -1.0574 7254TIP3 OH292660 11.347 2.929 0.926 0.0703 -0.0869 0.0663 7254TIP3 H192661 11.269 2.984 0.929 -1.6307 -2.4013 2.1809 7254TIP3 H292662 11.362 2.903 1.017 1.4045 -2.2324 -0.6913 7255TIP3 OH292663 11.995 1.870 2.277 -0.1177 -0.6734 -0.1590 7255TIP3 H192664 12.054 1.863 2.352 -0.6673 -1.9555 0.1798 7255TIP3 H292665 11.981 1.779 2.249 -0.7472 -0.2813 -1.1569 7256TIP3 OH292666 6.272 9.009 0.841 -0.1413 -0.8549 0.1726 7256TIP3 H192667 6.180 9.033 0.851 -0.2018 -0.7194 -0.6697 7256TIP3 H292668 6.293 9.030 0.750 1.0481 0.2307 0.6556 7257TIP3 OH292669 3.602 10.675 13.630 0.5803 -0.3586 0.7457 7257TIP3 H192670 3.630 10.765 13.644 -0.5596 0.1295 0.0141 7257TIP3 H292671 3.643 10.625 13.701 1.3406 0.7028 1.0635 7258TIP3 OH292672 1.446 0.585 12.683 0.0930 -0.2441 -0.3128 7258TIP3 H192673 1.355 0.615 12.683 0.0304 -0.3971 0.5682 7258TIP3 H292674 1.462 0.558 12.593 -1.0803 -1.2410 -0.2484 7259TIP3 OH292675 10.949 9.563 4.848 0.1332 -0.3816 -0.6159 7259TIP3 H192676 10.973 9.578 4.940 -0.0415 -0.7517 -0.5048 7259TIP3 H292677 10.869 9.613 4.835 -0.1934 -0.8285 -0.3809 7260TIP3 OH292678 4.460 11.690 12.205 -0.0301 0.1194 0.1781 7260TIP3 H192679 4.500 11.743 12.136 0.5613 -0.8919 -0.2726 7260TIP3 H292680 4.426 11.754 12.268 2.4175 1.0357 0.6695 7261TIP3 OH292681 9.984 10.219 15.011 -0.3839 -0.2614 -0.4172 7261TIP3 H192682 9.948 10.228 15.099 -2.4089 -0.8957 -1.1403 7261TIP3 H292683 9.908 10.216 14.954 0.8428 -1.2013 -2.0816 7262TIP3 OH292684 8.441 0.948 1.356 0.3464 0.8521 -0.7370 7262TIP3 H192685 8.396 1.014 1.304 0.7930 0.8905 -1.0902 7262TIP3 H292686 8.510 0.995 1.401 0.9738 0.5647 -1.3656 7263TIP3 OH292687 8.209 5.846 12.051 0.2739 -0.2767 -0.3586 7263TIP3 H192688 8.264 5.776 12.087 -0.2298 0.1599 1.3544 7263TIP3 H292689 8.137 5.800 12.007 0.5581 -0.8365 -0.2477 7264TIP3 OH292690 0.075 7.485 3.162 0.6598 0.3980 -0.2250 7264TIP3 H192691 0.055 7.549 3.094 -0.4521 -1.1933 -1.4812 7264TIP3 H292692 0.108 7.537 3.236 0.1412 2.3460 -1.3054 7265TIP3 OH292693 8.981 1.728 0.911 0.2244 -0.2035 -0.3213 7265TIP3 H192694 9.007 1.821 0.914 0.7421 -0.3598 1.5077 7265TIP3 H292695 9.038 1.686 0.975 0.3201 -1.9018 -1.4751 7266TIP3 OH292696 0.103 10.775 0.665 0.1738 0.6260 0.0040 7266TIP3 H192697 0.104 10.841 0.734 0.7571 -1.0519 1.6712 7266TIP3 H292698 0.177 10.717 0.686 -1.0845 -1.3046 -0.6350 7267TIP3 OH292699 11.315 9.015 5.264 -0.1716 0.2328 -0.2760 7267TIP3 H192700 11.380 9.048 5.326 0.0987 -2.3419 0.9626 7267TIP3 H292701 11.362 9.007 5.181 0.0491 1.7280 -0.3214 7268TIP3 OH292702 0.654 5.170 0.219 0.9982 0.3633 0.1070 7268TIP3 H192703 0.662 5.095 0.278 0.4543 -0.7346 -1.1579 7268TIP3 H292704 0.712 5.149 0.146 1.0748 1.3347 -0.1251 7269TIP3 OH292705 9.305 8.530 2.923 -0.2187 0.1550 0.2074 7269TIP3 H192706 9.320 8.610 2.973 -0.6538 0.9709 -0.9330 7269TIP3 H292707 9.385 8.516 2.873 -0.5595 0.5126 -0.4461 7270TIP3 OH292708 10.349 10.218 11.346 0.0706 0.2415 -0.3268 7270TIP3 H192709 10.434 10.239 11.308 0.5590 -1.3602 -0.2200 7270TIP3 H292710 10.361 10.230 11.440 0.1104 0.2502 -0.3334 7271TIP3 OH292711 1.532 8.894 4.386 -0.2618 -0.3970 0.0150 7271TIP3 H192712 1.527 8.812 4.336 0.2991 0.0018 -0.7238 7271TIP3 H292713 1.455 8.944 4.357 -0.1772 -0.3452 -0.1206 7272TIP3 OH292714 4.933 2.289 9.874 -0.4430 0.2563 -0.4685 7272TIP3 H192715 4.945 2.367 9.819 0.0804 0.1857 -0.4605 7272TIP3 H292716 5.022 2.266 9.902 -0.8430 1.6097 2.2409 7273TIP3 OH292717 11.264 2.499 3.591 -0.2192 -0.4565 0.4093 7273TIP3 H192718 11.191 2.476 3.649 -1.8438 -0.5059 -1.5063 7273TIP3 H292719 11.327 2.428 3.601 -0.5437 -0.5587 1.9168 7274TIP3 OH292720 12.056 11.858 11.356 0.0846 0.5396 0.0011 7274TIP3 H192721 0.011 11.811 11.382 -1.3258 -0.8235 2.0058 7274TIP3 H292722 12.071 11.879 11.263 1.1339 -3.1992 -0.8417 7275TIP3 OH292723 9.913 3.774 2.014 -0.1432 -0.2965 -0.6029 7275TIP3 H192724 9.862 3.854 2.024 0.2344 -0.1577 0.2867 7275TIP3 H292725 9.849 3.707 1.992 -1.2652 -0.8052 3.4036 7276TIP3 OH292726 10.080 7.487 0.720 0.2998 1.0598 -0.1797 7276TIP3 H192727 10.001 7.463 0.671 0.7874 -0.6016 -0.2192 7276TIP3 H292728 10.150 7.482 0.656 0.6852 0.6798 0.2615 7277TIP3 OH292729 11.545 2.454 4.605 -0.0666 -0.3411 -0.1304 7277TIP3 H192730 11.508 2.408 4.530 0.9957 -0.2014 -0.7506 7277TIP3 H292731 11.576 2.537 4.570 0.5876 -0.3409 0.4376 7278TIP3 OH292732 5.727 4.393 14.452 -0.0114 0.2411 0.0693 7278TIP3 H192733 5.807 4.409 14.402 0.3774 0.6195 0.7826 7278TIP3 H292734 5.696 4.481 14.476 -0.4265 0.0817 0.1218 7279TIP3 OH292735 2.352 0.306 11.401 0.2647 -0.0231 -0.3007 7279TIP3 H192736 2.280 0.244 11.388 0.2377 -0.2353 0.7713 7279TIP3 H292737 2.355 0.320 11.496 0.4028 1.4580 -0.5015 7280TIP3 OH292738 3.006 7.206 12.482 -0.3253 -0.1903 0.3013 7280TIP3 H192739 2.925 7.167 12.448 -0.3397 0.4837 -0.4656 7280TIP3 H292740 3.055 7.231 12.404 -0.1371 0.9530 0.7674 7281TIP3 OH292741 9.422 2.107 11.538 -0.9712 0.2047 -0.7722 7281TIP3 H192742 9.460 2.146 11.617 -1.7406 0.8048 -0.6833 7281TIP3 H292743 9.497 2.081 11.486 -0.4385 -1.3233 0.6886 7282TIP3 OH292744 0.936 10.774 11.859 -0.1353 0.3729 -0.5195 7282TIP3 H192745 0.910 10.830 11.786 -1.6291 -0.0063 -0.2962 7282TIP3 H292746 0.854 10.750 11.902 0.7542 1.5053 1.9865 7283TIP3 OH292747 4.077 9.950 11.543 0.4817 -0.2979 0.1856 7283TIP3 H192748 4.121 10.023 11.500 0.1501 -0.1488 0.0878 7283TIP3 H292749 4.025 9.909 11.474 2.2226 -1.9019 -0.2515 7284TIP3 OH292750 11.582 5.701 12.875 0.6160 -0.4028 -0.2426 7284TIP3 H192751 11.539 5.676 12.794 -1.1274 -1.4750 0.9509 7284TIP3 H292752 11.607 5.793 12.862 0.1497 -0.4858 -1.8810 7285TIP3 OH292753 1.060 6.649 3.165 -0.2341 0.5952 -0.2576 7285TIP3 H192754 1.133 6.696 3.205 -0.8379 -0.5360 2.4549 7285TIP3 H292755 1.054 6.568 3.216 -2.6471 0.1347 -1.1436 7286TIP3 OH292756 5.697 10.796 1.711 0.2568 -0.8768 0.1237 7286TIP3 H192757 5.782 10.758 1.687 0.7243 0.3674 -0.2393 7286TIP3 H292758 5.659 10.824 1.628 0.5057 0.6404 0.4950 7287TIP3 OH292759 2.102 11.053 13.239 -0.0539 -0.3336 0.5169 7287TIP3 H192760 2.157 11.059 13.317 -1.0315 -0.6838 1.2425 7287TIP3 H292761 2.090 10.959 13.225 0.7533 -0.3024 -0.5296 7288TIP3 OH292762 6.521 3.454 12.399 -0.2270 -0.1172 -0.1329 7288TIP3 H192763 6.605 3.478 12.360 -0.7771 1.0761 -0.5947 7288TIP3 H292764 6.455 3.485 12.338 -1.0495 -0.0648 0.7484 7289TIP3 OH292765 2.222 5.310 14.885 -0.0112 -0.2707 -0.1763 7289TIP3 H192766 2.264 5.393 14.905 1.1432 -0.3986 -1.8921 7289TIP3 H292767 2.177 5.286 14.966 2.0356 0.5788 1.2836 7290TIP3 OH292768 2.893 3.384 14.165 0.4231 -0.1884 -0.2986 7290TIP3 H192769 2.976 3.388 14.117 0.1560 0.5712 -0.7134 7290TIP3 H292770 2.857 3.472 14.158 -0.8601 -0.7397 -0.9068 7291TIP3 OH292771 7.405 12.004 3.956 -0.2135 0.2502 -0.0232 7291TIP3 H192772 7.461 12.006 3.879 0.1649 1.5231 0.2569 7291TIP3 H292773 7.412 11.914 3.989 -1.5165 -0.7412 -2.2411 7292TIP3 OH292774 1.442 9.820 11.616 0.0488 -0.7577 -0.2233 7292TIP3 H192775 1.394 9.747 11.653 0.5153 -0.7486 0.4025 7292TIP3 H292776 1.488 9.783 11.540 -2.5444 -0.3459 -2.1441 7293TIP3 OH292777 10.035 4.332 0.383 -0.5341 -0.2089 0.0449 7293TIP3 H192778 10.021 4.295 0.470 0.5463 -0.4235 0.1470 7293TIP3 H292779 10.120 4.375 0.390 -0.5794 0.0284 -0.8236 7294TIP3 OH292780 7.493 10.386 2.220 -0.7633 -0.0149 -0.2024 7294TIP3 H192781 7.509 10.334 2.141 -1.4023 -0.6076 0.0420 7294TIP3 H292782 7.456 10.323 2.282 -1.6525 0.7672 0.0675 7295TIP3 OH292783 1.743 7.964 1.087 0.6691 -0.1206 0.1424 7295TIP3 H192784 1.763 7.917 1.168 0.0114 0.1641 0.4837 7295TIP3 H292785 1.810 8.031 1.081 -0.2728 0.9962 1.4054 7296TIP3 OH292786 7.149 7.365 5.336 0.3947 0.0148 -1.0481 7296TIP3 H192787 7.222 7.420 5.366 -0.1127 -0.0977 0.4533 7296TIP3 H292788 7.189 7.282 5.311 0.7497 -0.2007 0.1878 7297TIP3 OH292789 9.679 3.177 1.601 1.1334 0.1531 0.2773 7297TIP3 H192790 9.688 3.169 1.506 1.7057 -0.1962 0.3535 7297TIP3 H292791 9.712 3.265 1.621 -0.5189 0.8723 -0.0160 7298TIP3 OH292792 11.304 6.489 5.378 -0.5546 -0.0415 -0.2105 7298TIP3 H192793 11.215 6.454 5.368 -0.8284 0.7363 -0.6471 7298TIP3 H292794 11.297 6.550 5.452 -0.3506 -0.0601 -0.1749 7299TIP3 OH292795 5.777 7.844 5.272 0.3875 -0.1556 0.0592 7299TIP3 H192796 5.871 7.829 5.275 0.8515 2.1973 -0.8017 7299TIP3 H292797 5.767 7.925 5.222 -1.9979 0.5307 1.4812 7300TIP3 OH292798 3.947 1.509 13.369 -0.5142 0.0758 0.0741 7300TIP3 H192799 3.923 1.598 13.393 2.0227 0.4984 1.3007 7300TIP3 H292800 3.943 1.459 13.451 -0.3694 -0.5786 -0.3025 7301TIP3 OH292801 11.824 1.658 6.158 -0.2604 -0.5059 -0.7541 7301TIP3 H192802 11.819 1.688 6.067 1.2272 1.1520 -0.3420 7301TIP3 H292803 11.910 1.687 6.189 -1.4102 0.6055 1.7073 7302TIP3 OH292804 2.723 1.991 12.885 -0.2834 0.1029 0.5350 7302TIP3 H192805 2.647 2.049 12.871 -0.5085 0.1081 1.7095 7302TIP3 H292806 2.797 2.051 12.891 -0.3880 0.2066 0.8236 7303TIP3 OH292807 11.333 11.928 11.342 0.2519 -0.1221 -0.2534 7303TIP3 H192808 11.353 12.011 11.299 -2.3881 1.0447 0.5685 7303TIP3 H292809 11.245 11.906 11.311 -0.3560 -0.9803 1.9470 7304TIP3 OH292810 9.092 4.038 0.473 0.4055 -0.4269 -0.2095 7304TIP3 H192811 9.082 4.132 0.465 0.1512 -0.5274 -1.1186 7304TIP3 H292812 9.029 4.013 0.541 -1.8413 -0.3482 -2.1472 7305TIP3 OH292813 9.521 4.062 13.296 0.1813 -0.1033 0.2348 7305TIP3 H192814 9.438 4.108 13.285 0.5325 0.2634 -1.0318 7305TIP3 H292815 9.588 4.124 13.268 0.9513 -0.2026 1.7580 7306TIP3 OH292816 6.918 2.728 9.923 -0.3572 0.0331 0.1049 7306TIP3 H192817 6.906 2.811 9.878 1.2875 -0.4126 -1.2596 7306TIP3 H292818 6.938 2.753 10.014 0.4957 1.1789 -0.3683 7307TIP3 OH292819 10.083 1.600 13.963 -0.2585 -0.3378 -0.2413 7307TIP3 H192820 10.133 1.529 13.923 1.2214 1.0440 -0.9730 7307TIP3 H292821 10.033 1.638 13.891 0.6513 0.7128 -0.3497 7308TIP3 OH292822 11.085 6.723 11.389 -0.1313 0.1477 -0.0816 7308TIP3 H192823 11.170 6.699 11.351 -0.0716 0.0336 0.1268 7308TIP3 H292824 11.073 6.815 11.365 0.3225 0.3321 0.3987 7309TIP3 OH292825 11.448 2.290 15.124 0.1958 -0.7138 -0.4044 7309TIP3 H192826 11.476 2.340 15.047 2.7181 0.3129 1.0398 7309TIP3 H292827 11.411 2.356 15.183 0.8136 -1.0030 0.3235 7310TIP3 OH292828 10.133 5.712 5.182 0.5441 -0.2149 -0.0846 7310TIP3 H192829 10.102 5.677 5.098 -2.1071 -0.0631 0.7525 7310TIP3 H292830 10.134 5.637 5.241 -0.3175 0.1775 0.4454 7311TIP3 OH292831 6.242 2.235 0.986 -0.1720 -0.1895 0.3651 7311TIP3 H192832 6.299 2.259 1.059 -1.0395 0.0487 0.9735 7311TIP3 H292833 6.189 2.313 0.971 -0.1123 -0.2926 -0.4185 7312TIP3 OH292834 9.807 0.284 14.804 -0.2131 0.6363 -0.9068 7312TIP3 H192835 9.858 0.354 14.845 -0.1081 -0.4800 1.0175 7312TIP3 H292836 9.717 0.301 14.831 -0.3081 0.4985 -1.1359 7313TIP3 OH292837 4.536 6.457 14.375 0.0767 0.1262 -0.1799 7313TIP3 H192838 4.495 6.371 14.364 0.5980 -0.0418 -0.8879 7313TIP3 H292839 4.591 6.468 14.297 0.4725 0.8454 0.1863 7314TIP3 OH292840 4.684 11.246 14.707 0.2755 -0.7852 0.0500 7314TIP3 H192841 4.727 11.244 14.621 -0.6996 1.8803 -0.5966 7314TIP3 H292842 4.727 11.318 14.753 0.7096 -2.1154 1.8240 7315TIP3 OH292843 4.085 0.779 1.767 -0.4889 -0.0151 0.5266 7315TIP3 H192844 4.161 0.834 1.747 -1.2586 0.7024 -0.4765 7315TIP3 H292845 4.072 0.790 1.862 -0.3033 1.0919 0.4365 7316TIP3 OH292846 4.427 1.575 3.135 -0.0795 -1.1195 0.3434 7316TIP3 H192847 4.452 1.511 3.202 -2.4184 -1.0019 1.4325 7316TIP3 H292848 4.346 1.540 3.098 -0.4653 0.3649 -0.2814 7317TIP3 OH292849 7.464 8.442 12.469 -0.0263 -0.3801 0.2433 7317TIP3 H192850 7.396 8.375 12.464 1.3796 -2.0486 1.9073 7317TIP3 H292851 7.537 8.406 12.420 0.7461 -0.1079 1.1533 7318TIP3 OH292852 5.112 3.712 13.896 0.2427 -0.0410 -0.3779 7318TIP3 H192853 5.154 3.754 13.821 -1.0524 1.5265 -0.2847 7318TIP3 H292854 5.111 3.780 13.963 -1.3301 -0.4235 0.0199 7319TIP3 OH292855 4.458 0.570 3.084 0.0673 0.2190 -0.0786 7319TIP3 H192856 4.502 0.573 2.999 -0.4303 -1.9532 -0.4828 7319TIP3 H292857 4.530 0.572 3.147 0.5266 0.4489 -0.5902 7320TIP3 OH292858 2.852 11.665 5.109 -0.3925 0.1307 0.0044 7320TIP3 H192859 2.885 11.709 5.188 -2.9098 1.6481 0.3237 7320TIP3 H292860 2.931 11.638 5.062 1.2060 -1.5344 3.3493 7321TIP3 OH292861 1.627 10.151 3.981 0.2283 0.4648 0.7647 7321TIP3 H192862 1.660 10.088 3.916 -3.4065 0.8788 -1.7711 7321TIP3 H292863 1.635 10.236 3.939 -1.5157 0.8450 1.1446 7322TIP3 OH292864 2.485 3.040 9.651 -0.7758 -0.3796 0.1042 7322TIP3 H192865 2.411 3.030 9.711 -1.6712 1.8974 -0.5097 7322TIP3 H292866 2.522 2.953 9.644 -2.7642 -1.3898 1.2607 7323TIP3 OH292867 0.539 2.271 13.242 -0.6460 0.8551 0.5034 7323TIP3 H192868 0.598 2.311 13.178 0.6385 -2.5197 -0.6324 7323TIP3 H292869 0.468 2.233 13.190 -1.5655 1.1863 1.4740 7324TIP3 OH292870 12.046 0.212 14.582 0.2166 0.2816 -0.0878 7324TIP3 H192871 12.078 0.162 14.657 0.7866 0.1085 -0.4409 7324TIP3 H292872 12.110 0.196 14.513 -0.5213 0.0896 -0.7471 7325TIP3 OH292873 6.531 5.645 4.233 0.4827 0.1127 0.2861 7325TIP3 H192874 6.625 5.641 4.255 1.0261 -0.4557 -1.8626 7325TIP3 H292875 6.527 5.704 4.158 -0.5924 -1.4848 -0.9528 7326TIP3 OH292876 8.649 11.313 9.593 -0.4906 -0.0731 0.5332 7326TIP3 H192877 8.588 11.356 9.532 -0.2532 -0.0659 0.2973 7326TIP3 H292878 8.635 11.220 9.579 -1.1647 -0.0794 1.2026 7327TIP3 OH292879 3.797 9.626 10.829 -0.2697 -0.1505 0.0776 7327TIP3 H192880 3.869 9.598 10.772 -0.4791 0.5255 -0.5238 7327TIP3 H292881 3.760 9.703 10.786 -0.0276 0.7674 1.4403 7328TIP3 OH292882 0.316 2.798 12.939 0.1519 0.7059 0.5277 7328TIP3 H192883 0.379 2.727 12.924 0.4372 0.7034 1.6898 7328TIP3 H292884 0.231 2.754 12.937 0.3558 0.2200 1.7993 7329TIP3 OH292885 5.901 11.943 13.652 0.1071 -0.2081 -0.9619 7329TIP3 H192886 5.885 12.012 13.588 -0.4219 2.4437 1.7736 7329TIP3 H292887 5.814 11.907 13.671 -0.3234 1.5500 0.7528 7330TIP3 OH292888 9.119 5.105 11.187 -0.8034 -0.7360 -0.1686 7330TIP3 H192889 9.113 5.122 11.281 1.5628 -0.5283 0.0140 7330TIP3 H292890 9.072 5.177 11.146 0.8202 0.9687 0.8241 7331TIP3 OH292891 0.356 7.133 4.408 0.3515 0.5610 0.1821 7331TIP3 H192892 0.330 7.224 4.394 -0.8851 0.2736 0.5049 7331TIP3 H292893 0.447 7.138 4.438 0.5233 1.6373 -0.4709 7332TIP3 OH292894 10.708 3.817 1.466 -0.2195 -0.6163 -0.2256 7332TIP3 H192895 10.776 3.873 1.504 0.2629 -1.1565 -0.2927 7332TIP3 H292896 10.670 3.772 1.542 1.8051 -2.8972 -0.4605 7333TIP3 OH292897 2.644 8.401 11.524 0.0225 -0.2077 -0.0318 7333TIP3 H192898 2.608 8.313 11.526 0.6736 -0.4747 0.9662 7333TIP3 H292899 2.729 8.393 11.567 -1.0215 1.3634 2.5573 7334TIP3 OH292900 9.097 11.994 0.125 -0.0700 0.1996 0.1342 7334TIP3 H192901 9.171 11.953 0.080 -0.4738 -0.6039 0.1914 7334TIP3 H292902 9.136 12.063 0.178 0.7045 -0.5987 0.6197 7335TIP3 OH292903 3.212 7.914 13.488 -0.5678 0.3574 -0.2402 7335TIP3 H192904 3.180 7.824 13.503 -3.3022 1.3367 0.4378 7335TIP3 H292905 3.248 7.912 13.400 -1.6362 -1.1705 -0.6970 7336TIP3 OH292906 1.757 7.612 11.491 -0.0814 0.7728 -0.1310 7336TIP3 H192907 1.721 7.690 11.447 -0.4268 1.3361 1.0864 7336TIP3 H292908 1.689 7.545 11.480 0.6979 0.2447 -2.1668 7337TIP3 OH292909 1.039 8.670 3.754 0.4966 0.6955 0.1626 7337TIP3 H192910 1.110 8.625 3.708 0.6798 0.4188 0.6983 7337TIP3 H292911 0.966 8.669 3.693 1.1382 1.5523 -0.6491 7338TIP3 OH292912 2.590 0.248 0.240 -0.1945 0.1897 -0.0047 7338TIP3 H192913 2.604 0.299 0.160 -0.4853 -0.0618 -0.2163 7338TIP3 H292914 2.570 0.313 0.307 2.2143 0.6148 0.3860 7339TIP3 OH292915 3.576 5.814 13.428 0.7626 -0.0217 -0.3977 7339TIP3 H192916 3.531 5.833 13.510 -0.5076 -0.8254 -0.8907 7339TIP3 H292917 3.584 5.899 13.385 -1.1483 0.0154 -0.7236 7340TIP3 OH292918 3.020 0.278 2.527 0.3582 -0.0602 -0.0777 7340TIP3 H192919 3.112 0.295 2.547 0.0670 -0.0446 1.3861 7340TIP3 H292920 3.021 0.198 2.475 1.0647 -2.0792 2.7585 7341TIP3 OH292921 10.724 4.386 11.390 -0.3766 0.5440 0.1319 7341TIP3 H192922 10.674 4.464 11.414 -0.3719 0.3171 0.8983 7341TIP3 H292923 10.704 4.323 11.459 1.6097 0.7219 0.9378 7342TIP3 OH292924 9.715 7.071 2.893 0.0047 0.2979 0.3566 7342TIP3 H192925 9.760 7.127 2.830 -0.4933 0.2086 -0.0830 7342TIP3 H292926 9.770 6.993 2.899 0.0198 0.2776 -0.0239 7343TIP3 OH292927 3.933 2.046 10.494 -0.2798 0.1987 0.3961 7343TIP3 H192928 3.971 2.126 10.529 0.0125 0.6279 -0.8668 7343TIP3 H292929 4.002 1.981 10.503 -0.8544 -0.2283 2.3783 7344TIP3 OH292930 5.192 0.026 13.880 0.3654 -0.8349 0.0754 7344TIP3 H192931 5.126 0.095 13.868 -1.8437 -2.5987 1.4331 7344TIP3 H292932 5.272 0.064 13.844 -1.1209 1.8065 -0.7305 7345TIP3 OH292933 7.612 5.331 15.094 0.3826 -0.2353 0.2187 7345TIP3 H192934 7.573 5.360 15.011 -0.0542 1.0158 0.8381 7345TIP3 H292935 7.702 5.309 15.072 0.7575 1.6681 -0.3055 7346TIP3 OH292936 2.290 11.694 12.594 -0.1214 -0.0824 0.1325 7346TIP3 H192937 2.217 11.632 12.585 -0.1463 0.2381 -2.4345 7346TIP3 H292938 2.368 11.642 12.573 0.1321 0.1836 0.4073 7347TIP3 OH292939 3.388 2.939 9.491 -0.0957 0.2419 -0.7711 7347TIP3 H192940 3.465 2.971 9.444 -0.4731 -0.2412 -1.7540 7347TIP3 H292941 3.377 2.849 9.461 -0.2624 -0.1422 0.3863 7348TIP3 OH292942 8.024 4.265 4.733 0.3587 -0.2592 0.5187 7348TIP3 H192943 8.030 4.265 4.828 1.9395 -1.1162 0.4537 7348TIP3 H292944 8.053 4.178 4.707 1.0728 0.3355 -0.7991 7349TIP3 OH292945 10.046 5.434 0.092 -0.6264 0.0241 -0.2325 7349TIP3 H192946 9.962 5.474 0.069 0.7343 2.0239 -2.2794 7349TIP3 H292947 10.081 5.403 0.008 1.0913 0.1658 0.3889 7350TIP3 OH292948 11.378 3.266 1.155 0.1605 -0.2619 -0.3029 7350TIP3 H192949 11.319 3.191 1.162 -0.2510 0.0995 0.1884 7350TIP3 H292950 11.450 3.234 1.101 0.2826 -1.2036 0.3778 7351TIP3 OH292951 8.856 0.462 10.967 -0.2048 0.1040 0.7483 7351TIP3 H192952 8.905 0.527 10.916 1.5065 0.3422 2.5603 7351TIP3 H292953 8.770 0.503 10.980 -0.7452 0.0043 -1.8592 7352TIP3 OH292954 1.366 7.687 11.730 0.6676 0.4004 -0.1961 7352TIP3 H192955 1.300 7.662 11.665 -0.0645 -0.8491 0.9624 7352TIP3 H292956 1.414 7.759 11.689 0.2600 -0.3562 -2.1177 7353TIP3 OH292957 8.471 11.167 1.670 -0.3320 0.5282 -0.4657 7353TIP3 H192958 8.431 11.080 1.667 0.9597 -0.3473 2.5998 7353TIP3 H292959 8.408 11.224 1.628 -1.2301 -1.8551 -2.6291 7354TIP3 OH292960 7.193 10.506 2.130 -0.0135 0.0099 -0.3533 7354TIP3 H192961 7.179 10.441 2.199 1.9214 0.6099 0.6590 7354TIP3 H292962 7.111 10.555 2.127 -0.5495 -0.7685 0.6905 7355TIP3 OH292963 6.318 0.212 4.632 -0.2307 -0.3735 -0.9055 7355TIP3 H192964 6.319 0.233 4.538 0.9895 -0.9616 -1.0407 7355TIP3 H292965 6.260 0.135 4.638 -1.3532 0.4378 -0.9759 7356TIP3 OH292966 8.601 9.552 11.747 0.1527 -0.0163 0.2077 7356TIP3 H192967 8.686 9.509 11.743 -0.3593 -1.1346 0.8303 7356TIP3 H292968 8.557 9.526 11.666 0.7821 1.4235 -0.6174 7357TIP3 OH292969 6.401 1.040 12.656 -0.1294 -0.1912 -0.0756 7357TIP3 H192970 6.309 1.064 12.672 -0.1026 -0.0815 -0.0890 7357TIP3 H292971 6.400 0.998 12.570 -0.1418 -0.0574 -0.1399 7358TIP3 OH292972 2.488 9.929 0.809 0.0452 -0.3765 0.0575 7358TIP3 H192973 2.540 10.004 0.779 -0.9136 0.3800 0.2208 7358TIP3 H292974 2.487 9.938 0.904 -0.9294 0.0204 0.0250 7359TIP3 OH292975 11.934 4.556 1.291 -0.2746 0.6879 0.6996 7359TIP3 H192976 11.953 4.602 1.209 -2.5685 -1.9102 -1.5304 7359TIP3 H292977 11.841 4.571 1.306 -0.0985 0.3243 2.2990 7360TIP3 OH292978 11.384 6.645 12.838 0.1786 -0.4549 -0.3994 7360TIP3 H192979 11.381 6.557 12.802 -0.0400 -0.7459 0.3156 7360TIP3 H292980 11.449 6.640 12.908 -0.1964 -0.1741 -0.0295 7361TIP3 OH292981 2.589 6.028 13.089 0.3486 -0.0795 -0.2471 7361TIP3 H192982 2.560 6.075 13.167 1.5035 1.0247 -0.4636 7361TIP3 H292983 2.519 5.964 13.073 -1.5444 1.8797 -0.2530 7362TIP3 OH292984 1.014 3.103 13.471 -0.0793 0.2107 0.0475 7362TIP3 H192985 1.044 3.146 13.391 2.6170 0.1973 0.9617 7362TIP3 H292986 0.974 3.173 13.523 2.0679 1.1793 0.4773 7363TIP3 OH292987 6.767 8.536 9.696 0.0756 0.0654 -0.3622 7363TIP3 H192988 6.708 8.515 9.769 1.0168 0.5128 0.5509 7363TIP3 H292989 6.764 8.458 9.640 -1.1398 -0.0363 -0.1725 7364TIP3 OH292990 2.329 1.565 2.544 -0.2239 0.1964 0.6414 7364TIP3 H192991 2.408 1.589 2.495 -0.6786 -0.2975 -0.3717 7364TIP3 H292992 2.352 1.580 2.636 0.8559 0.5863 0.3245 7365TIP3 OH292993 7.165 8.496 4.803 -0.1280 -0.4026 -0.0446 7365TIP3 H192994 7.189 8.420 4.751 1.8499 0.0465 0.1551 7365TIP3 H292995 7.167 8.569 4.741 2.1883 0.1262 0.5839 7366TIP3 OH292996 8.166 11.523 14.272 0.1667 -0.5063 -0.2086 7366TIP3 H192997 8.198 11.442 14.234 0.1957 -0.5142 -0.1655 7366TIP3 H292998 8.225 11.591 14.238 0.5103 -0.5807 0.2347 7367TIP3 OH292999 9.254 10.654 8.684 0.0665 0.0689 -0.2645 7367TIP3 H193000 9.263 10.640 8.778 0.8522 -0.6249 -0.4342 7367TIP3 H293001 9.165 10.625 8.664 -0.2380 0.5663 0.3146 7368TIP3 OH293002 2.909 8.739 12.922 0.1646 0.4503 -0.0717 7368TIP3 H193003 2.956 8.702 12.847 0.6130 -0.9717 0.8623 7368TIP3 H293004 2.827 8.690 12.925 -0.0436 0.8076 0.1200 7369TIP3 OH293005 11.853 6.719 0.709 -0.8690 -0.1438 -0.3327 7369TIP3 H193006 11.924 6.656 0.703 0.6244 1.1706 2.0332 7369TIP3 H293007 11.879 6.791 0.652 -0.2935 0.3154 0.4949 7370TIP3 OH293008 11.933 0.079 14.050 0.4514 0.3662 0.4982 7370TIP3 H193009 11.874 0.036 13.988 -1.1301 1.0054 1.4745 7370TIP3 H293010 11.929 0.172 14.025 -0.9622 0.7704 2.0947 7371TIP3 OH293011 7.417 0.450 0.410 0.2493 0.0149 0.4348 7371TIP3 H193012 7.433 0.493 0.326 0.5341 0.2916 0.6274 7371TIP3 H293013 7.502 0.414 0.435 0.1954 0.0482 0.6670 7372TIP3 OH293014 11.085 5.329 11.043 0.0776 0.7504 -0.4365 7372TIP3 H193015 11.071 5.348 10.950 -0.3566 1.4182 -0.2434 7372TIP3 H293016 10.998 5.336 11.082 0.2350 0.3354 -0.0006 7373TIP3 OH293017 9.149 1.133 13.951 0.1432 -0.2638 -0.5893 7373TIP3 H193018 9.219 1.180 13.905 -0.1839 1.1281 0.2792 7373TIP3 H293019 9.112 1.197 14.011 -1.2119 -1.2765 -0.2859 7374TIP3 OH293020 0.095 4.980 1.187 0.9707 0.1320 -0.2892 7374TIP3 H193021 0.041 5.057 1.173 -0.5708 -0.6811 0.8770 7374TIP3 H293022 0.076 4.923 1.113 0.4702 -0.0079 -0.0572 7375TIP3 OH293023 8.653 8.713 0.634 0.8351 0.2768 -0.2075 7375TIP3 H193024 8.671 8.806 0.623 -0.2981 0.3147 -2.3443 7375TIP3 H293025 8.722 8.669 0.584 -0.0052 0.0918 -1.2321 7376TIP3 OH293026 5.184 11.390 9.246 -0.1694 -0.2636 0.5573 7376TIP3 H193027 5.214 11.324 9.184 0.1592 0.8335 -0.4751 7376TIP3 H293028 5.163 11.340 9.325 1.2028 -1.4604 0.2137 7377TIP3 OH293029 1.466 2.913 10.394 0.2266 0.6016 -0.1782 7377TIP3 H193030 1.550 2.959 10.400 1.5463 -1.6538 -0.1209 7377TIP3 H293031 1.421 2.934 10.476 1.9858 -0.3531 1.0934 7378TIP3 OH293032 3.444 3.163 4.533 0.0324 -0.2273 -0.0684 7378TIP3 H193033 3.474 3.110 4.606 1.4486 -0.7418 -0.9798 7378TIP3 H293034 3.469 3.113 4.455 -0.6847 0.6955 -0.9182 7379TIP3 OH293035 9.180 9.409 10.846 -0.5609 0.4785 -0.0413 7379TIP3 H193036 9.250 9.436 10.787 -0.1059 -0.8522 -0.1442 7379TIP3 H293037 9.202 9.448 10.931 1.2724 -1.3266 0.3740 7380TIP3 OH293038 11.914 10.638 3.246 0.4549 -0.2857 -0.1223 7380TIP3 H193039 11.822 10.622 3.266 0.3270 1.1941 0.6015 7380TIP3 H293040 11.916 10.649 3.151 -0.0996 -0.3655 -0.1474 7381TIP3 OH293041 11.951 10.593 15.108 -0.7000 -0.0326 -0.0872 7381TIP3 H193042 11.934 10.507 15.070 0.4212 -1.2310 1.9624 7381TIP3 H293043 11.932 10.582 15.201 0.3030 1.6985 0.3595 7382TIP3 OH293044 0.717 6.449 0.115 0.5999 -0.1621 0.1653 7382TIP3 H193045 0.793 6.410 0.073 -0.4929 -2.1757 -0.0513 7382TIP3 H293046 0.643 6.419 0.062 -0.6156 -0.9254 2.1922 7383TIP3 OH293047 3.590 1.805 0.954 -0.8893 0.2497 0.5044 7383TIP3 H193048 3.528 1.874 0.978 0.5577 0.9157 2.5977 7383TIP3 H293049 3.578 1.738 1.021 -1.3777 -0.9980 -0.7819 7384TIP3 OH293050 2.894 8.415 15.206 0.1318 0.6613 0.0383 7384TIP3 H193051 2.863 8.494 15.251 -0.9878 -0.4687 1.3460 7384TIP3 H293052 2.821 8.388 15.151 0.1522 0.0249 0.3131 7385TIP3 OH293053 7.030 1.235 10.446 -0.4745 -0.4248 -0.6598 7385TIP3 H193054 7.069 1.151 10.472 -1.8231 -1.0561 -0.5810 7385TIP3 H293055 6.991 1.217 10.361 0.7652 0.6361 -1.4789 7386TIP3 OH293056 3.365 10.245 1.119 -0.0541 -0.0066 -0.2949 7386TIP3 H193057 3.352 10.340 1.115 0.2246 -0.0072 -1.5653 7386TIP3 H293058 3.350 10.215 1.029 1.2719 -0.9749 -0.2146 7387TIP3 OH293059 11.950 11.504 13.223 -0.5929 -0.1580 0.0136 7387TIP3 H193060 12.028 11.475 13.174 -0.0625 -1.2464 1.4219 7387TIP3 H293061 11.986 11.541 13.304 -1.4304 1.9393 -0.5237 7388TIP3 OH293062 9.274 5.363 13.164 0.3270 -0.0173 0.1755 7388TIP3 H193063 9.291 5.410 13.246 1.3888 0.7356 -0.4478 7388TIP3 H293064 9.217 5.423 13.114 -0.1295 -0.3713 0.2684 7389TIP3 OH293065 9.830 7.489 12.264 -0.0380 -0.4568 -0.5972 7389TIP3 H193066 9.843 7.576 12.302 0.3166 -0.8113 0.1168 7389TIP3 H293067 9.738 7.489 12.235 -0.2021 -0.0324 -0.0966 7390TIP3 OH293068 11.007 1.588 12.351 1.1746 -0.9174 0.1867 7390TIP3 H193069 11.052 1.519 12.400 -1.1341 -1.2455 2.0553 7390TIP3 H293070 10.914 1.573 12.368 0.5160 2.2609 0.1826 7391TIP3 OH293071 7.184 1.797 15.293 0.4897 -0.3137 0.1143 7391TIP3 H193072 7.239 1.728 15.330 0.2992 -0.2847 0.4477 7391TIP3 H293073 7.121 1.818 15.362 0.5078 0.1490 -0.0075 7392TIP3 OH293074 12.044 3.579 1.315 0.1954 -0.1216 -0.0439 7392TIP3 H193075 12.119 3.586 1.375 0.1812 0.0240 -0.0431 7392TIP3 H293076 12.079 3.533 1.239 0.0000 -1.0859 0.4279 7393TIP3 OH293077 4.630 2.371 1.301 0.1735 0.4245 0.6492 7393TIP3 H193078 4.648 2.315 1.376 -0.2164 0.7379 0.9817 7393TIP3 H293079 4.536 2.361 1.285 0.2544 0.3500 0.1933 7394TIP3 OH293080 9.889 9.724 11.521 -0.1491 -0.2918 0.2714 7394TIP3 H193081 9.833 9.646 11.528 0.7490 -0.8558 1.8561 7394TIP3 H293082 9.961 9.696 11.465 -1.2105 0.3315 -1.4943 7395TIP3 OH293083 0.841 3.401 15.422 -0.0336 0.1920 -0.2729 7395TIP3 H193084 0.767 3.351 15.388 -0.2082 2.2912 -3.4566 7395TIP3 H293085 0.807 3.491 15.429 1.5693 0.7756 0.4819 7396TIP3 OH293086 11.893 11.577 2.911 -0.2437 -0.5083 0.1985 7396TIP3 H193087 11.897 11.542 3.000 -0.8295 -0.1559 0.3687 7396TIP3 H293088 11.932 11.508 2.856 0.7286 -0.4534 0.7972 7397TIP3 OH293089 5.795 1.653 13.681 -0.3197 0.2508 -0.5250 7397TIP3 H193090 5.799 1.733 13.733 0.5563 -0.8255 1.1594 7397TIP3 H293091 5.886 1.629 13.665 -0.5585 0.5567 -2.6616 7398TIP3 OH293092 2.848 3.262 2.032 -0.0497 -0.3429 -0.1299 7398TIP3 H193093 2.850 3.218 1.947 -1.7897 1.0774 -0.9636 7398TIP3 H293094 2.768 3.230 2.074 -1.3712 1.9480 -0.7666 7399TIP3 OH293095 0.457 6.931 3.539 0.1693 0.9453 -0.2149 7399TIP3 H193096 0.415 6.970 3.462 0.0952 0.3412 -0.4860 7399TIP3 H293097 0.550 6.927 3.517 -0.2050 -2.8382 -1.9816 7400TIP3 OH293098 1.574 7.388 4.936 0.5641 0.6475 0.1244 7400TIP3 H193099 1.491 7.435 4.950 -0.5898 -1.3619 0.3570 7400TIP3 H293100 1.557 7.333 4.860 1.9876 0.7807 -0.3190 7401TIP3 OH293101 6.854 2.088 9.974 -0.3648 0.3770 -0.6304 7401TIP3 H193102 6.881 2.159 9.916 -1.0033 1.0269 -0.1481 7401TIP3 H293103 6.781 2.124 10.024 0.6454 0.0800 1.1178 7402TIP3 OH293104 10.431 3.852 14.106 -0.1307 -0.1760 0.0232 7402TIP3 H193105 10.489 3.811 14.042 2.3524 2.0696 0.6464 7402TIP3 H293106 10.363 3.892 14.053 1.6870 1.3584 -1.3106 7403TIP3 OH293107 2.623 4.915 15.221 0.5783 0.2781 -0.1638 7403TIP3 H193108 2.674 4.862 15.283 -0.0125 -1.0317 -0.7685 7403TIP3 H293109 2.614 4.859 15.144 -3.5779 -0.4513 0.6537 7404TIP3 OH293110 0.693 7.776 6.185 -0.1933 0.4258 0.0892 7404TIP3 H193111 0.729 7.712 6.124 0.3156 0.6701 0.1282 7404TIP3 H293112 0.709 7.739 6.272 -1.6239 -0.3004 0.0812 7405TIP3 OH293113 2.688 4.453 3.946 -0.0655 -0.0189 -0.2334 7405TIP3 H193114 2.637 4.380 3.981 1.8844 -1.0337 0.6155 7405TIP3 H293115 2.626 4.500 3.890 -1.9415 -1.1320 0.7858 7406TIP3 OH293116 8.758 0.538 11.512 -0.8825 -0.0924 1.1265 7406TIP3 H193117 8.729 0.448 11.494 0.5200 -0.3578 -0.0248 7406TIP3 H293118 8.848 0.541 11.478 -1.6790 2.4214 -1.0870 7407TIP3 OH293119 7.067 3.384 12.085 0.7324 -0.6233 0.0076 7407TIP3 H193120 7.161 3.403 12.096 0.7571 -1.2709 1.1633 7407TIP3 H293121 7.058 3.295 12.118 0.0544 -1.3809 -2.0980 7408TIP3 OH293122 8.424 0.245 12.941 -0.3675 -0.1254 0.3586 7408TIP3 H193123 8.331 0.267 12.945 -0.3719 -0.0078 -0.3226 7408TIP3 H293124 8.469 0.329 12.939 -0.2874 -0.1778 -0.1355 7409TIP3 OH293125 6.437 2.496 13.982 0.4451 0.6610 0.5116 7409TIP3 H193126 6.348 2.479 13.953 0.6662 1.8172 -0.9550 7409TIP3 H293127 6.451 2.435 14.055 -1.4410 0.3038 0.6104 7410TIP3 OH293128 10.228 7.702 2.461 0.2888 -0.9073 0.2612 7410TIP3 H193129 10.144 7.661 2.440 0.6913 -2.0285 0.7694 7410TIP3 H293130 10.207 7.795 2.473 -0.6974 -1.0044 -0.6111 7411TIP3 OH293131 11.426 6.515 0.432 -0.1326 0.3306 0.2272 7411TIP3 H193132 11.518 6.516 0.405 -0.1760 -0.4287 0.0247 7411TIP3 H293133 11.410 6.602 0.468 0.3983 0.8073 -0.6559 7412TIP3 OH293134 10.038 8.343 15.459 -0.3378 -0.2146 -0.2970 7412TIP3 H193135 10.042 8.251 0.026 -0.0864 -0.0325 0.2862 7412TIP3 H293136 10.101 8.349 15.387 0.6865 -0.1924 0.5812 7413TIP3 OH293137 7.774 2.819 10.636 -0.1334 -0.3645 -0.3703 7413TIP3 H193138 7.777 2.814 10.731 1.2771 -0.4000 -0.3894 7413TIP3 H293139 7.708 2.755 10.610 0.5173 -1.4239 0.5180 7414TIP3 OH293140 12.089 1.941 14.311 -0.0794 -0.3493 0.3915 7414TIP3 H193141 12.073 1.927 14.404 -0.5423 1.5127 0.6194 7414TIP3 H293142 0.036 2.005 14.308 2.0359 -2.5918 -0.5993 7415TIP3 OH293143 2.554 3.047 11.369 0.3492 -0.3713 -0.1019 7415TIP3 H193144 2.573 2.954 11.370 -0.6303 -0.5772 0.5408 7415TIP3 H293145 2.459 3.052 11.362 0.4288 0.5867 -0.6657 7416TIP3 OH293146 11.328 0.938 10.335 -0.2221 0.2044 -0.1899 7416TIP3 H193147 11.351 1.031 10.334 -2.2069 0.7329 -0.0499 7416TIP3 H293148 11.251 0.931 10.280 1.3496 -1.8353 -2.3652 7417TIP3 OH293149 6.182 4.629 2.911 0.1925 -0.2278 -0.1120 7417TIP3 H193150 6.152 4.656 2.999 0.0938 -0.4745 -0.0696 7417TIP3 H293151 6.272 4.600 2.924 -0.2384 -1.5039 0.1508 7418TIP3 OH293152 10.731 7.384 3.178 0.3316 0.0707 -0.1850 7418TIP3 H193153 10.647 7.376 3.224 0.1714 -3.4358 -0.7771 7418TIP3 H293154 10.716 7.341 3.094 1.9835 1.9797 -1.5646 7419TIP3 OH293155 6.431 10.364 12.726 0.2284 -0.3983 -0.3190 7419TIP3 H193156 6.471 10.352 12.812 -0.2297 1.9356 0.2947 7419TIP3 H293157 6.494 10.416 12.676 -0.3944 0.0866 -0.6303 7420TIP3 OH293158 9.361 1.862 4.289 -0.1000 -0.0107 -0.1295 7420TIP3 H193159 9.330 1.772 4.303 0.8474 -0.4255 -0.5695 7420TIP3 H293160 9.323 1.887 4.205 -1.4956 0.5356 0.6259 7421TIP3 OH293161 8.753 9.298 1.666 -0.7552 -0.1100 -0.3820 7421TIP3 H193162 8.768 9.241 1.742 0.1918 0.0002 -0.4807 7421TIP3 H293163 8.677 9.351 1.691 -2.1262 -1.9005 -0.5845 7422TIP3 OH293164 1.452 0.630 4.773 0.2560 0.0124 0.6076 7422TIP3 H193165 1.418 0.654 4.687 -0.4066 0.8615 1.0855 7422TIP3 H293166 1.391 0.562 4.804 -0.5917 0.9808 1.1374 7423TIP3 OH293167 10.267 10.726 1.816 -0.4067 0.0566 -0.1860 7423TIP3 H193168 10.309 10.800 1.772 -2.7294 1.2315 -0.6024 7423TIP3 H293169 10.280 10.742 1.909 0.2088 0.2814 -0.3066 7424TIP3 OH293170 3.108 9.092 12.645 0.0446 0.3674 0.5585 7424TIP3 H193171 3.142 9.111 12.557 -0.3824 1.2385 0.5765 7424TIP3 H293172 3.141 9.004 12.664 1.0313 0.5821 -0.0412 7425TIP3 OH293173 12.034 9.656 11.259 -0.3291 0.0395 -0.4610 7425TIP3 H193174 12.110 9.621 11.211 0.5231 0.6924 0.3672 7425TIP3 H293175 12.065 9.738 11.296 -1.0867 -0.2269 0.8383 7426TIP3 OH293176 9.613 4.033 12.597 1.1427 0.3769 0.0952 7426TIP3 H193177 9.539 4.000 12.647 1.5397 -2.4201 -0.9692 7426TIP3 H293178 9.573 4.081 12.524 0.3355 -0.7728 -0.2537 7427TIP3 OH293179 0.277 11.718 15.326 0.1506 -0.1475 0.1372 7427TIP3 H193180 0.337 11.784 15.291 -0.6504 0.5751 0.1096 7427TIP3 H293181 0.331 11.667 15.387 0.8783 0.2657 -0.1431 7428TIP3 OH293182 6.377 10.503 4.076 -0.3466 0.0082 0.6977 7428TIP3 H193183 6.293 10.536 4.045 -1.3223 -1.1195 2.0275 7428TIP3 H293184 6.387 10.418 4.032 0.9214 0.8383 -0.7201 7429TIP3 OH293185 10.775 5.947 15.123 -0.1545 0.1730 0.2238 7429TIP3 H193186 10.837 6.019 15.113 -1.4927 1.4516 0.7698 7429TIP3 H293187 10.825 5.878 15.165 0.6234 1.6207 1.8038 7430TIP3 OH293188 11.364 10.397 1.666 -0.3713 1.0699 -0.3513 7430TIP3 H193189 11.367 10.302 1.670 -0.2392 1.1321 1.8466 7430TIP3 H293190 11.271 10.418 1.661 -0.5396 0.8470 1.3638 7431TIP3 OH293191 1.281 3.229 14.167 -0.0824 0.3527 -0.2467 7431TIP3 H193192 1.204 3.286 14.172 0.4472 1.5044 -3.0134 7431TIP3 H293193 1.261 3.170 14.094 1.0967 -0.2658 -0.0851 7432TIP3 OH293194 0.383 11.847 3.762 -0.1912 0.2092 -0.7146 7432TIP3 H193195 0.374 11.755 3.784 -0.6088 0.7545 1.6947 7432TIP3 H293196 0.432 11.885 3.836 -1.7675 2.2578 -0.6389 7433TIP3 OH293197 7.734 10.481 3.531 -0.0294 0.3570 -0.0086 7433TIP3 H193198 7.712 10.481 3.438 2.2797 0.0730 -0.6205 7433TIP3 H293199 7.810 10.423 3.537 0.3674 1.0243 1.9273 7434TIP3 OH293200 9.590 7.939 11.903 0.0489 0.5515 0.5009 7434TIP3 H193201 9.670 7.976 11.865 -0.0521 0.8508 0.5805 7434TIP3 H293202 9.540 8.015 11.933 -0.3334 0.3741 0.3225 7435TIP3 OH293203 11.701 11.362 2.179 0.6782 -0.4295 0.5975 7435TIP3 H193204 11.693 11.363 2.084 -1.2218 0.7385 0.7080 7435TIP3 H293205 11.615 11.336 2.210 0.3712 1.9221 2.0017 7436TIP3 OH293206 0.772 8.720 3.022 -0.2652 0.4017 -0.3422 7436TIP3 H193207 0.754 8.645 3.079 -0.7253 0.5020 -0.3469 7436TIP3 H293208 0.740 8.795 3.071 -3.6185 0.2264 -1.9362 7437TIP3 OH293209 7.494 0.763 11.395 0.1831 0.0851 0.5647 7437TIP3 H193210 7.532 0.741 11.481 -1.5806 1.5788 1.8173 7437TIP3 H293211 7.413 0.810 11.416 0.8146 2.5683 -1.8773 7438TIP3 OH293212 2.322 7.803 12.634 0.1247 -0.4397 0.2128 7438TIP3 H193213 2.326 7.765 12.547 2.4800 0.8895 -0.3490 7438TIP3 H293214 2.289 7.732 12.690 0.3678 -1.9201 -1.4419 7439TIP3 OH293215 10.374 10.942 1.524 0.4751 0.2188 -0.2320 7439TIP3 H193216 10.298 10.885 1.538 -1.2984 1.9805 -2.0673 7439TIP3 H293217 10.449 10.886 1.544 -1.1474 -2.6221 -1.4083 7440TIP3 OH293218 9.556 9.836 12.033 0.1444 0.0847 -0.1378 7440TIP3 H193219 9.546 9.752 11.989 0.6562 0.3136 -0.7058 7440TIP3 H293220 9.540 9.901 11.965 -1.5932 0.4811 0.5900 7441TIP3 OH293221 10.788 3.283 3.558 0.1474 -0.1707 0.4852 7441TIP3 H193222 10.730 3.233 3.501 0.8373 0.8337 -1.1679 7441TIP3 H293223 10.838 3.216 3.607 -0.1384 -1.0636 -0.4169 7442TIP3 OH293224 6.167 6.552 10.996 -0.0592 0.2435 -0.1895 7442TIP3 H193225 6.183 6.629 11.051 1.6073 -0.3924 0.2956 7442TIP3 H293226 6.246 6.498 11.007 0.2736 -0.0183 -3.0606 7443TIP3 OH293227 9.051 2.559 1.694 -0.1629 0.2961 0.1991 7443TIP3 H193228 9.131 2.576 1.644 0.0113 0.8798 0.6729 7443TIP3 H293229 9.082 2.544 1.783 -0.7657 3.6351 1.1064 7444TIP3 OH293230 0.948 3.799 2.844 0.5272 -0.2217 -0.3096 7444TIP3 H193231 0.980 3.874 2.895 1.5118 -0.0407 -1.1435 7444TIP3 H293232 0.863 3.778 2.882 0.0801 1.5285 -0.2577 7445TIP3 OH293233 11.453 11.319 2.235 0.8305 -0.1909 -0.2646 7445TIP3 H193234 11.383 11.265 2.197 0.6875 -0.4272 0.3246 7445TIP3 H293235 11.409 11.376 2.297 1.1576 -0.3359 0.1078 7446TIP3 OH293236 8.356 5.131 9.588 0.6334 0.4382 -0.4520 7446TIP3 H193237 8.388 5.217 9.560 2.2670 -0.0245 -0.0954 7446TIP3 H293238 8.262 5.143 9.601 0.7164 1.9735 -1.1316 7447TIP3 OH293239 1.477 9.925 1.817 0.1950 -0.7257 -0.2991 7447TIP3 H193240 1.383 9.941 1.828 0.2645 0.2991 -1.0330 7447TIP3 H293241 1.489 9.834 1.843 -0.8143 -0.5556 0.8752 7448TIP3 OH293242 8.330 0.712 12.483 0.5983 -0.8286 -0.0824 7448TIP3 H193243 8.387 0.751 12.417 0.7063 -1.6121 -0.4661 7448TIP3 H293244 8.391 0.670 12.545 0.6982 2.3966 2.2496 7449TIP3 OH293245 11.345 10.078 11.277 -0.1989 0.3437 -0.1724 7449TIP3 H193246 11.435 10.105 11.259 -0.0431 0.3592 0.6272 7449TIP3 H293247 11.344 10.056 11.370 -0.5503 -1.4853 -0.5733 7450TIP3 OH293248 3.517 6.498 14.665 -0.2493 0.5314 -0.5658 7450TIP3 H193249 3.480 6.586 14.672 -1.3063 0.2536 -2.0701 7450TIP3 H293250 3.556 6.481 14.751 -0.0884 2.4223 -0.2249 7451TIP3 OH293251 5.945 7.233 2.595 -0.0158 -0.1925 0.3638 7451TIP3 H193252 5.854 7.206 2.586 -0.3687 0.6915 1.0618 7451TIP3 H293253 5.986 7.212 2.511 -0.6231 -1.4598 0.3774 7452TIP3 OH293254 3.780 8.959 12.615 -0.0113 -0.6808 0.2263 7452TIP3 H193255 3.788 8.915 12.530 -1.7233 -1.3266 0.3676 7452TIP3 H293256 3.765 8.887 12.677 -3.2807 0.0277 0.4124 7453TIP3 OH293257 5.083 3.865 11.142 1.0445 0.2383 -0.1118 7453TIP3 H193258 5.162 3.870 11.197 1.4416 -0.9939 -0.5448 7453TIP3 H293259 5.081 3.949 11.097 0.0613 1.8127 2.6011 7454TIP3 OH293260 8.878 4.626 5.838 -0.2206 -0.3604 0.1674 7454TIP3 H193261 8.925 4.543 5.836 1.6567 0.6333 0.0960 7454TIP3 H293262 8.787 4.603 5.855 0.2593 -2.4085 0.1353 7455TIP3 OH293263 3.187 0.036 11.522 -0.8591 -0.3713 -0.2725 7455TIP3 H193264 3.235 0.068 11.598 0.3197 -0.9808 -0.7460 7455TIP3 H293265 3.109 0.092 11.518 0.7877 2.0271 -0.6873 7456TIP3 OH293266 1.502 4.827 11.837 -1.1426 0.0471 -0.1649 7456TIP3 H193267 1.485 4.917 11.864 -1.7411 0.8493 -2.8864 7456TIP3 H293268 1.418 4.782 11.851 -1.3404 0.3473 -0.3906 7457TIP3 OH293269 3.479 4.202 2.960 -0.0184 0.6995 -0.3711 7457TIP3 H193270 3.534 4.259 2.906 1.3745 -1.1032 -0.9461 7457TIP3 H293271 3.424 4.156 2.897 -0.7357 0.9643 0.0454 7458TIP3 OH293272 0.646 4.151 14.914 -0.0161 -0.0058 -0.2233 7458TIP3 H193273 0.714 4.218 14.914 1.9605 -1.9153 -0.5982 7458TIP3 H293274 0.622 4.142 14.822 -0.0710 -0.0423 -0.2055 7459TIP3 OH293275 11.553 0.280 9.496 -0.3594 -0.0846 0.1561 7459TIP3 H193276 11.586 0.231 9.571 -0.6857 -0.2625 0.1879 7459TIP3 H293277 11.589 0.235 9.420 -1.7829 -1.2622 0.1267 7460TIP3 OH293278 8.977 9.355 13.230 -0.5058 -0.3546 -0.7558 7460TIP3 H193279 9.009 9.339 13.318 -1.8241 0.3056 -0.1275 7460TIP3 H293280 9.035 9.423 13.195 1.6786 -2.4297 -1.4301 7461TIP3 OH293281 10.528 5.574 13.485 -0.4833 0.7225 -0.1666 7461TIP3 H193282 10.481 5.524 13.419 0.8758 -0.8677 0.0001 7461TIP3 H293283 10.518 5.666 13.458 -0.5475 0.1658 -2.1835 7462TIP3 OH293284 2.191 6.174 11.160 -0.2238 -0.7783 -0.2163 7462TIP3 H193285 2.213 6.104 11.099 0.4661 -0.2687 -0.5599 7462TIP3 H293286 2.096 6.186 11.150 -0.0122 -0.2027 -1.7349 7463TIP3 OH293287 3.590 7.244 0.999 -0.3352 -0.0675 -0.1968 7463TIP3 H193288 3.666 7.303 1.001 1.3307 -2.0944 1.0645 7463TIP3 H293289 3.524 7.290 1.051 1.0849 0.5261 1.1956 7464TIP3 OH293290 10.635 3.517 15.197 -0.0908 0.1509 0.4939 7464TIP3 H193291 10.644 3.432 15.238 0.7288 0.6235 1.3306 7464TIP3 H293292 10.541 3.529 15.185 -0.1618 -1.7546 -1.5824 7465TIP3 OH293293 0.604 9.711 2.646 0.1616 -0.6165 0.4005 7465TIP3 H193294 0.601 9.742 2.736 -1.8030 1.5493 -0.2972 7465TIP3 H293295 0.679 9.653 2.643 0.4884 -0.5054 3.3351 7466TIP3 OH293296 11.674 1.349 12.492 0.6500 0.1649 -0.1369 7466TIP3 H193297 11.705 1.265 12.528 1.3274 0.1326 -0.7771 7466TIP3 H293298 11.667 1.334 12.398 -0.0297 0.5905 -0.1668 7467TIP3 OH293299 10.233 10.720 3.629 0.2995 0.7421 -0.1348 7467TIP3 H193300 10.208 10.742 3.718 -1.5193 0.0633 -0.4388 7467TIP3 H293301 10.291 10.644 3.638 0.4578 0.9328 0.4798 7468TIP3 OH293302 7.082 7.923 11.025 -0.2855 0.4807 -0.4165 7468TIP3 H193303 7.112 7.834 11.004 -0.1110 0.6985 -1.1036 7468TIP3 H293304 7.006 7.909 11.082 1.1542 -0.0789 1.4678 7469TIP3 OH293305 2.807 3.497 14.719 -0.6136 -0.1817 -0.1281 7469TIP3 H193306 2.735 3.461 14.770 -0.3555 -0.9751 -0.3021 7469TIP3 H293307 2.787 3.473 14.629 -0.7019 0.5821 -0.3177 7470TIP3 OH293308 2.694 4.754 11.249 0.5848 -0.6061 -0.4149 7470TIP3 H193309 2.768 4.739 11.189 0.1603 -3.3951 -0.3876 7470TIP3 H293310 2.735 4.782 11.331 1.3062 1.2753 -1.3401 7471TIP3 OH293311 0.321 2.127 1.807 -0.1404 0.8076 0.1509 7471TIP3 H193312 0.402 2.091 1.841 0.7674 1.9256 -0.7086 7471TIP3 H293313 0.279 2.055 1.761 -0.2164 -0.0782 1.5697 7472TIP3 OH293314 3.950 2.590 10.441 -0.1760 0.0423 -0.5400 7472TIP3 H193315 4.015 2.520 10.448 -0.4725 -0.3091 -1.2054 7472TIP3 H293316 3.951 2.633 10.527 -0.1732 -0.9381 -0.0386 7473TIP3 OH293317 2.164 8.915 3.452 0.4837 -0.1952 0.0085 7473TIP3 H193318 2.096 8.899 3.517 -1.1736 -2.9398 -2.1535 7473TIP3 H293319 2.117 8.925 3.369 2.5441 2.2284 -1.0239 7474TIP3 OH293320 1.268 7.763 11.259 -0.1960 -0.6582 -0.3635 7474TIP3 H193321 1.285 7.857 11.272 -0.5646 -0.8549 2.0779 7474TIP3 H293322 1.206 7.759 11.186 -2.0790 1.2142 1.0076 7475TIP3 OH293323 8.525 3.434 9.851 -0.3796 -0.0132 -0.0222 7475TIP3 H193324 8.603 3.378 9.856 0.6914 1.1302 -2.3415 7475TIP3 H293325 8.516 3.470 9.939 0.0074 -2.3219 1.0339 7476TIP3 OH293326 10.961 10.459 14.690 -0.2774 -0.3994 0.3575 7476TIP3 H193327 10.879 10.459 14.641 -0.4877 -1.0167 0.6975 7476TIP3 H293328 10.958 10.540 14.742 -0.9563 -0.7212 0.8324 7477TIP3 OH293329 4.735 3.553 6.021 0.2773 -0.1085 0.3275 7477TIP3 H193330 4.809 3.614 6.025 0.2805 -0.1691 1.7498 7477TIP3 H293331 4.775 3.467 6.008 0.2367 0.2104 -2.4174 7478TIP3 OH293332 0.616 6.603 5.104 0.1976 -0.5713 0.0831 7478TIP3 H193333 0.533 6.579 5.145 0.8505 -2.2681 0.4952 7478TIP3 H293334 0.633 6.534 5.040 0.8480 0.2497 -0.6631 7479TIP3 OH293335 2.577 3.763 14.181 -0.1324 0.3216 -0.5812 7479TIP3 H193336 2.502 3.713 14.151 1.0635 -0.8359 -1.7998 7479TIP3 H293337 2.572 3.847 14.135 -1.2657 0.7251 0.2342 7480TIP3 OH293338 9.543 11.408 1.752 -0.3350 0.0864 -0.0794 7480TIP3 H193339 9.558 11.451 1.668 -1.9982 2.8213 0.8898 7480TIP3 H293340 9.515 11.320 1.729 -0.2811 0.5981 -2.3716 7481TIP3 OH293341 2.558 0.436 13.821 -0.4273 0.4851 -0.1682 7481TIP3 H193342 2.653 0.444 13.823 -0.5276 2.4905 -1.2336 7481TIP3 H293343 2.541 0.347 13.853 1.7804 0.0952 0.0726 7482TIP3 OH293344 10.399 7.635 3.169 0.4055 -0.1991 0.2177 7482TIP3 H193345 10.387 7.730 3.164 2.8121 0.1805 0.0849 7482TIP3 H293346 10.389 7.614 3.262 -1.6380 -0.1075 0.0552 7483TIP3 OH293347 9.875 4.083 1.115 -0.0868 -0.1337 0.5938 7483TIP3 H193348 9.964 4.051 1.096 -0.0018 0.9642 -1.0856 7483TIP3 H293349 9.890 4.165 1.162 -0.2177 -0.2316 0.8032 7484TIP3 OH293350 10.304 2.627 12.246 -0.1719 -0.8167 -0.1689 7484TIP3 H193351 10.239 2.639 12.177 -0.1503 -0.7500 -0.1771 7484TIP3 H293352 10.303 2.533 12.264 0.0421 -0.8769 -0.4708 7485TIP3 OH293353 6.836 0.275 13.505 0.3705 -0.7764 0.8077 7485TIP3 H193354 6.853 0.222 13.427 -1.6751 -1.0402 0.4837 7485TIP3 H293355 6.791 0.216 13.565 -0.3836 0.1215 1.1451 7486TIP3 OH293356 9.931 1.588 3.740 -0.2439 -0.1405 -0.0293 7486TIP3 H193357 9.985 1.664 3.761 -0.5766 0.2661 -0.6198 7486TIP3 H293358 9.911 1.549 3.825 -0.5843 0.7869 0.3318 7487TIP3 OH293359 3.011 7.420 13.670 0.3874 0.1488 -0.5054 7487TIP3 H193360 3.004 7.407 13.764 -0.5460 -0.0461 -0.5909 7487TIP3 H293361 2.977 7.509 13.655 -1.5578 -0.6102 -0.8768 7488TIP3 OH293362 8.707 2.962 9.811 -0.1273 -0.2472 -0.5220 7488TIP3 H193363 8.641 3.018 9.769 -1.1330 -0.3220 0.8727 7488TIP3 H293364 8.730 2.897 9.744 -2.2873 -0.8798 -0.7255 7489TIP3 OH293365 10.053 3.470 5.240 0.0925 -0.2510 0.1923 7489TIP3 H193366 10.057 3.446 5.332 -0.3155 -1.0848 0.0051 7489TIP3 H293367 9.967 3.511 5.230 0.0991 -0.2447 0.1614 7490TIP3 OH293368 7.812 6.995 9.145 0.0633 -0.3919 0.3558 7490TIP3 H193369 7.895 6.961 9.178 1.9068 1.0110 -2.4125 7490TIP3 H293370 7.788 7.064 9.207 1.9240 0.3273 0.3476 7491TIP3 OH293371 3.242 12.001 4.869 0.2284 -0.1113 -0.0282 7491TIP3 H193372 3.338 12.001 4.874 0.3663 -2.7871 -1.3079 7491TIP3 H293373 3.215 11.919 4.910 -1.3687 -0.3441 -1.4271 7492TIP3 OH293374 6.817 8.761 14.456 -0.1293 -0.0028 0.1465 7492TIP3 H193375 6.766 8.735 14.378 0.0169 0.3640 -0.0740 7492TIP3 H293376 6.788 8.850 14.475 -0.3989 -0.2074 0.7102 7493TIP3 OH293377 3.801 0.704 2.903 0.3546 0.3999 -0.3183 7493TIP3 H193378 3.863 0.660 2.961 0.2043 -0.6815 -0.9303 7493TIP3 H293379 3.855 0.736 2.830 0.5955 2.0748 0.5649 7494TIP3 OH293380 7.078 9.886 2.403 -0.1777 0.2413 0.2304 7494TIP3 H193381 7.001 9.941 2.389 -0.6968 -0.2484 1.0669 7494TIP3 H293382 7.085 9.878 2.498 1.7338 1.4119 0.2605 7495TIP3 OH293383 4.849 8.289 0.698 0.0254 0.1132 0.0412 7495TIP3 H193384 4.824 8.256 0.784 0.6908 -1.0006 -0.1808 7495TIP3 H293385 4.920 8.351 0.716 -0.0983 0.1719 0.3285 7496TIP3 OH293386 1.657 7.284 12.137 -0.3977 0.6821 -0.1856 7496TIP3 H193387 1.648 7.304 12.044 0.0171 1.3841 -0.0784 7496TIP3 H293388 1.615 7.199 12.147 0.9386 -0.1597 -1.3165 7497TIP3 OH293389 9.759 1.902 2.546 0.0986 0.0417 -0.8744 7497TIP3 H193390 9.793 1.935 2.463 3.6601 1.7885 1.0139 7497TIP3 H293391 9.784 1.810 2.547 1.0193 0.2698 -1.3553 7498TIP3 OH293392 7.865 9.098 13.398 0.2658 0.6983 -0.3092 7498TIP3 H193393 7.949 9.077 13.439 -0.0005 -0.4933 -0.3443 7498TIP3 H293394 7.889 9.133 13.312 0.7377 0.0672 -0.4475 7499TIP3 OH293395 0.416 7.815 12.735 0.0876 -0.4591 0.1845 7499TIP3 H193396 0.335 7.765 12.732 -1.0884 1.3861 -0.8948 7499TIP3 H293397 0.434 7.837 12.643 0.6317 0.9286 0.5958 7500TIP3 OH293398 2.553 2.270 4.950 0.4664 -0.4755 0.0539 7500TIP3 H193399 2.495 2.347 4.953 1.5587 0.3584 0.1877 7500TIP3 H293400 2.564 2.252 4.856 3.5756 2.2064 -0.2822 7501TIP3 OH293401 5.205 3.846 11.451 0.0102 0.4276 -0.2765 7501TIP3 H193402 5.299 3.864 11.459 -0.1324 0.7122 0.9090 7501TIP3 H293403 5.201 3.761 11.406 0.8196 0.5292 -0.5632 7502TIP3 OH293404 10.086 1.431 0.378 0.2885 -0.1078 0.2985 7502TIP3 H193405 10.083 1.520 0.414 0.4183 -0.5596 1.4587 7502TIP3 H293406 10.180 1.410 0.376 0.3102 0.0489 -0.6743 7503TIP3 OH293407 7.856 7.103 7.159 0.0395 0.6901 -0.6002 7503TIP3 H193408 7.873 7.009 7.171 1.3032 1.1178 1.5880 7503TIP3 H293409 7.780 7.121 7.216 -0.1957 1.0027 -1.0077 7504TIP3 OH293410 3.041 11.319 3.098 -0.8005 -0.2094 0.9622 7504TIP3 H193411 3.118 11.360 3.058 -0.5499 -1.6657 -0.1466 7504TIP3 H293412 3.022 11.245 3.041 -4.1675 1.1171 0.1362 7505TIP3 OH293413 6.368 7.636 10.594 0.1941 0.1210 0.0355 7505TIP3 H193414 6.327 7.552 10.614 -1.9008 1.1575 0.3780 7505TIP3 H293415 6.421 7.619 10.516 -1.3789 -1.2036 -0.8065 7506TIP3 OH293416 8.921 6.607 15.435 -0.1880 0.6867 0.7090 7506TIP3 H193417 8.900 6.607 0.068 -1.4384 -0.8879 0.4609 7506TIP3 H293418 8.837 6.595 15.391 0.4476 0.8663 -0.6192 7507TIP3 OH293419 10.480 1.191 10.928 -0.1277 -0.1704 -0.4377 7507TIP3 H193420 10.439 1.219 10.846 1.2018 -2.1881 -1.8950 7507TIP3 H293421 10.573 1.192 10.909 0.2649 0.0311 1.3434 7508TIP3 OH293422 0.779 11.754 3.095 -0.2476 0.1265 0.6340 7508TIP3 H193423 0.787 11.768 3.189 -1.1729 2.0449 0.4764 7508TIP3 H293424 0.742 11.666 3.087 -1.0563 0.2955 2.1102 7509TIP3 OH293425 9.005 1.528 12.301 -0.0809 0.2825 -0.0302 7509TIP3 H193426 9.023 1.622 12.297 -2.8977 0.8711 -1.5181 7509TIP3 H293427 9.091 1.487 12.292 1.3067 2.6707 1.2803 7510TIP3 OH293428 7.548 2.173 2.144 -0.1032 -0.1877 -0.2861 7510TIP3 H193429 7.640 2.167 2.168 -0.1477 0.7257 0.1607 7510TIP3 H293430 7.538 2.261 2.107 -1.1869 0.5593 1.5878 7511TIP3 OH293431 7.282 11.754 9.372 -0.2875 -0.2996 0.5089 7511TIP3 H193432 7.336 11.830 9.351 0.6042 -0.3471 2.4145 7511TIP3 H293433 7.341 11.679 9.365 -0.6289 -0.5804 0.5888 7512TIP3 OH293434 5.706 2.817 13.703 0.2187 0.3478 -0.5568 7512TIP3 H193435 5.687 2.863 13.785 1.3305 0.0020 -0.0848 7512TIP3 H293436 5.682 2.726 13.720 1.3114 0.0917 -0.2723 7513TIP3 OH293437 4.981 5.911 1.522 -0.4544 -0.0619 0.9456 7513TIP3 H193438 5.014 5.825 1.496 -0.5584 0.8023 -2.7293 7513TIP3 H293439 4.890 5.896 1.546 0.5398 -1.4482 4.3122 7514TIP3 OH293440 6.462 11.370 2.523 0.4410 -0.1914 -0.2064 7514TIP3 H193441 6.369 11.386 2.505 0.3046 0.9731 1.3718 7514TIP3 H293442 6.463 11.324 2.607 1.3541 2.6145 1.4505 7515TIP3 OH293443 3.950 4.795 12.542 0.0842 0.3646 0.2228 7515TIP3 H193444 3.943 4.884 12.575 1.6717 -0.0305 1.7466 7515TIP3 H293445 3.894 4.744 12.600 1.5080 -0.0593 1.2729 7516TIP3 OH293446 8.496 9.116 13.033 0.1651 0.0364 -0.4619 7516TIP3 H193447 8.469 9.025 13.046 -0.3875 0.2224 -0.2742 7516TIP3 H293448 8.497 9.127 12.938 -2.3949 0.5737 -0.5063 7517TIP3 OH293449 10.945 2.059 0.844 0.3606 0.6570 -0.0490 7517TIP3 H193450 11.032 2.028 0.867 1.1250 0.1172 -3.2176 7517TIP3 H293451 10.941 2.148 0.881 1.9021 0.3774 0.8800 7518TIP3 OH293452 1.941 9.345 5.305 -0.2820 0.0762 -0.4668 7518TIP3 H193453 2.003 9.276 5.283 0.3809 0.3001 0.6564 7518TIP3 H293454 1.871 9.301 5.352 1.1235 0.3772 2.1090 7519TIP3 OH293455 4.125 9.895 11.159 -0.4307 -0.5537 0.2286 7519TIP3 H193456 4.214 9.873 11.189 -0.0021 -0.6413 -1.0782 7519TIP3 H293457 4.133 9.905 11.065 -1.8507 -0.6588 0.0826 7520TIP3 OH293458 6.218 11.955 3.490 0.0786 -0.5286 0.1798 7520TIP3 H193459 6.201 11.884 3.552 -1.0652 -1.0211 -0.6518 7520TIP3 H293460 6.158 11.937 3.417 0.9963 0.3339 -0.8158 7521TIP3 OH293461 10.211 7.564 13.391 -0.0702 0.2924 0.3133 7521TIP3 H193462 10.258 7.647 13.388 -2.6747 1.9508 1.5334 7521TIP3 H293463 10.119 7.589 13.386 -1.0581 -2.3305 2.7597 7522TIP3 OH293464 8.599 10.989 13.168 0.0103 0.5834 0.4719 7522TIP3 H193465 8.676 10.991 13.111 -0.1274 -0.1594 0.2513 7522TIP3 H293466 8.611 10.912 13.223 -1.0096 -0.0754 -0.1947 7523TIP3 OH293467 5.602 5.893 11.010 -0.0999 0.8763 0.7954 7523TIP3 H193468 5.644 5.877 10.925 -0.7144 -0.9273 0.8019 7523TIP3 H293469 5.523 5.840 11.008 -0.2960 1.0764 2.3863 7524TIP3 OH293470 0.758 7.439 1.609 -0.0005 -0.0043 -0.3884 7524TIP3 H193471 0.667 7.419 1.634 0.6853 -1.4593 1.1367 7524TIP3 H293472 0.784 7.510 1.668 -0.0803 0.2738 -0.6867 7525TIP3 OH293473 6.077 4.823 1.096 -0.3346 -0.0408 -0.3809 7525TIP3 H193474 6.026 4.798 1.019 -0.6463 1.8945 -0.8480 7525TIP3 H293475 6.064 4.917 1.105 0.0629 -0.1262 1.7914 7526TIP3 OH293476 2.822 7.757 5.597 -0.5226 -0.7226 0.4203 7526TIP3 H193477 2.777 7.706 5.664 -2.6966 -0.0902 -0.4971 7526TIP3 H293478 2.789 7.724 5.514 -0.7187 1.0084 -0.2447 7527TIP3 OH293479 8.621 2.301 13.906 -0.1000 -0.1433 0.2716 7527TIP3 H193480 8.652 2.335 13.990 0.6502 0.5124 -0.2526 7527TIP3 H293481 8.695 2.314 13.847 -0.4189 -1.1203 -0.3583 7528TIP3 OH293482 5.720 3.391 13.906 -0.1441 0.2205 0.2342 7528TIP3 H193483 5.668 3.458 13.951 -0.8968 0.5880 -1.1338 7528TIP3 H293484 5.761 3.342 13.977 0.7299 2.3370 1.2939 7529TIP3 OH293485 8.693 6.384 10.131 -0.0308 -0.2901 -0.3358 7529TIP3 H193486 8.773 6.340 10.102 1.8670 0.9789 2.5669 7529TIP3 H293487 8.657 6.325 10.197 -1.4971 -0.7747 -1.5125 7530TIP3 OH293488 5.831 1.316 15.054 -0.2254 0.9000 -0.5182 7530TIP3 H193489 5.925 1.303 15.043 -0.4620 0.6212 -2.4180 7530TIP3 H293490 5.824 1.376 15.128 1.3900 0.1843 0.2786 7531TIP3 OH293491 2.705 10.303 3.200 -0.2660 0.2905 0.0256 7531TIP3 H193492 2.625 10.270 3.241 0.9614 -1.0762 1.4501 7531TIP3 H293493 2.683 10.312 3.108 -1.9287 -0.4833 0.3182 7532TIP3 OH293494 6.789 6.279 11.084 0.4232 0.5343 0.2811 7532TIP3 H193495 6.799 6.372 11.105 0.9624 0.8922 -1.3808 7532TIP3 H293496 6.764 6.279 10.992 0.2535 -0.9707 0.3148 7533TIP3 OH293497 3.621 0.723 12.281 1.0074 0.2930 0.5177 7533TIP3 H193498 3.587 0.752 12.365 -0.7603 -0.0113 -0.0396 7533TIP3 H293499 3.677 0.648 12.302 -1.6324 -1.6357 1.3107 7534TIP3 OH293500 11.732 7.036 13.307 0.3498 -0.0819 0.2165 7534TIP3 H193501 11.766 7.017 13.219 1.0826 0.1786 0.4349 7534TIP3 H293502 11.706 7.128 13.304 0.7002 0.0263 0.3634 7535TIP3 OH293503 4.924 10.785 0.219 0.0592 0.4115 0.1400 7535TIP3 H193504 4.838 10.815 0.190 0.1107 0.3857 -0.0380 7535TIP3 H293505 4.906 10.714 0.280 -0.0232 -0.1503 -0.5309 7536TIP3 OH293506 5.719 5.172 5.374 0.2063 0.4394 0.1830 7536TIP3 H193507 5.786 5.240 5.385 -0.7758 1.3763 0.5616 7536TIP3 H293508 5.689 5.153 5.463 -0.8369 0.8805 -0.0604 7537TIP3 OH293509 11.355 0.038 10.932 0.1382 -0.3867 -0.2289 7537TIP3 H193510 11.304 0.106 10.974 -0.1411 0.3098 -1.6517 7537TIP3 H293511 11.338 12.083 10.984 -0.7053 0.3042 0.5590 7538TIP3 OH293512 0.402 7.230 9.811 -0.0806 -0.1615 0.1515 7538TIP3 H193513 0.429 7.184 9.731 -3.9197 -0.6473 -1.0598 7538TIP3 H293514 0.458 7.308 9.813 0.7017 -0.5172 -2.5895 7539TIP3 OH293515 7.786 1.444 2.966 -0.1798 -0.1193 -0.2076 7539TIP3 H193516 7.809 1.519 2.911 -2.6583 -0.8969 -2.5344 7539TIP3 H293517 7.690 1.438 2.959 -0.5587 -0.8593 3.5568 7540TIP3 OH293518 3.821 8.882 1.689 -0.3117 0.0644 0.4689 7540TIP3 H193519 3.779 8.843 1.612 -1.8808 0.8719 0.8706 7540TIP3 H293520 3.775 8.844 1.764 -0.6440 1.2974 0.9159 7541TIP3 OH293521 10.288 5.640 1.147 -0.0666 0.0793 -0.2603 7541TIP3 H193522 10.341 5.658 1.069 0.7765 -0.8145 0.0835 7541TIP3 H293523 10.301 5.547 1.163 0.2955 0.3762 1.3284 7542TIP3 OH293524 7.186 3.408 14.389 0.1640 -0.2234 0.6113 7542TIP3 H193525 7.145 3.389 14.304 0.9682 2.6762 -0.5541 7542TIP3 H293526 7.115 3.396 14.452 -0.1658 -3.6244 -0.2036 7543TIP3 OH293527 8.588 10.087 10.709 -0.6728 -0.8024 -0.2313 7543TIP3 H193528 8.640 10.089 10.629 -1.7815 -2.0193 -1.0282 7543TIP3 H293529 8.580 10.179 10.735 2.0473 -0.5633 0.0968 7544TIP3 OH293530 9.705 3.110 10.598 0.4464 -0.6066 0.6670 7544TIP3 H193531 9.656 3.061 10.532 -0.7865 -1.9619 2.5075 7544TIP3 H293532 9.717 3.049 10.671 2.2316 0.6616 1.5354 7545TIP3 OH293533 8.342 7.540 13.723 -0.4482 0.3838 -0.2101 7545TIP3 H193534 8.293 7.460 13.742 -0.8866 -0.0959 -2.8481 7545TIP3 H293535 8.288 7.611 13.758 -0.9952 -0.3698 0.5008 7546TIP3 OH293536 11.246 1.629 12.697 0.2113 -0.0160 -0.1894 7546TIP3 H193537 11.313 1.631 12.629 -0.1627 -0.2464 -0.5631 7546TIP3 H293538 11.218 1.538 12.702 0.2256 0.0004 0.2630 7547TIP3 OH293539 0.225 1.146 4.924 -0.0486 -0.4473 0.4150 7547TIP3 H193540 0.317 1.132 4.949 0.2423 -0.3753 -0.5927 7547TIP3 H293541 0.198 1.063 4.886 -0.6078 -0.6735 1.2689 7548TIP3 OH293542 10.228 4.501 9.304 0.5159 1.0156 0.2944 7548TIP3 H193543 10.238 4.527 9.212 -0.3929 0.9035 0.1496 7548TIP3 H293544 10.152 4.442 9.303 0.4574 1.0709 1.1321 7549TIP3 OH293545 7.050 5.397 0.918 0.8242 0.1417 -0.1450 7549TIP3 H193546 7.084 5.394 0.828 -1.3821 -0.5873 -1.0128 7549TIP3 H293547 7.101 5.332 0.965 2.0235 0.5368 -0.8356 7550TIP3 OH293548 1.808 0.363 12.642 -0.7073 0.0060 -0.4955 7550TIP3 H193549 1.776 0.274 12.651 -1.3040 0.2794 0.1967 7550TIP3 H293550 1.874 0.372 12.711 -0.9567 0.2292 -0.2832 7551TIP3 OH293551 11.884 4.945 1.559 -0.4775 -0.7111 0.3557 7551TIP3 H193552 11.844 4.871 1.605 0.7689 -1.4853 0.2458 7551TIP3 H293553 11.965 4.909 1.522 -0.3587 0.4551 -0.5820 7552TIP3 OH293554 0.900 10.386 0.112 0.2045 -0.1350 0.0362 7552TIP3 H193555 0.842 10.402 0.038 0.7401 -0.1757 -0.3948 7552TIP3 H293556 0.841 10.368 0.185 -0.3111 -0.7260 -0.5218 7553TIP3 OH293557 10.156 8.049 14.427 0.1409 0.2297 0.0164 7553TIP3 H193558 10.073 8.003 14.412 -0.0735 0.7738 -0.5578 7553TIP3 H293559 10.191 8.010 14.507 1.3306 -2.8680 -1.8273 7554TIP3 OH293560 5.928 9.592 4.473 -0.3654 0.3158 -0.3557 7554TIP3 H193561 5.972 9.663 4.519 -0.1084 0.2336 -0.4719 7554TIP3 H293562 5.864 9.635 4.417 1.2110 0.6330 -2.0397 7555TIP3 OH293563 3.931 9.742 14.874 -0.1356 -0.5611 -0.2897 7555TIP3 H193564 3.908 9.830 14.845 -0.0646 -0.5174 -0.2160 7555TIP3 H293565 3.950 9.694 14.794 0.6954 -0.2620 -0.2777 7556TIP3 OH293566 4.569 12.050 15.016 -0.2186 -0.7003 0.2458 7556TIP3 H193567 4.526 12.104 14.950 0.0299 -0.7413 0.0492 7556TIP3 H293568 4.602 11.974 14.967 0.7444 -0.3020 0.2619 7557TIP3 OH293569 0.241 3.870 11.826 -1.1473 -0.4492 -0.2126 7557TIP3 H193570 0.325 3.854 11.782 -1.9594 -0.6438 -1.7460 7557TIP3 H293571 0.211 3.954 11.790 -0.0869 1.3845 2.8133 7558TIP3 OH293572 7.567 9.022 12.893 0.0763 -0.5566 -0.1884 7558TIP3 H193573 7.513 8.988 12.821 1.1776 1.7859 -2.2583 7558TIP3 H293574 7.644 8.965 12.894 -0.2080 -0.9559 -0.4436 7559TIP3 OH293575 9.967 1.659 4.412 0.6800 -0.0603 1.1615 7559TIP3 H193576 9.918 1.730 4.451 -0.8647 -0.5394 0.1653 7559TIP3 H293577 9.924 1.579 4.443 1.0379 -0.5081 0.5490 7560TIP3 OH293578 8.497 2.040 1.326 0.2009 -0.7569 0.1419 7560TIP3 H193579 8.449 1.976 1.273 -1.5676 -1.5387 2.5156 7560TIP3 H293580 8.538 2.099 1.262 -0.6012 -2.4598 -2.0647 7561TIP3 OH293581 3.875 11.652 3.088 0.3153 -0.4347 0.2670 7561TIP3 H193582 3.931 11.724 3.119 1.3251 -0.8958 -0.4653 7561TIP3 H293583 3.801 11.696 3.046 1.1647 0.1996 -0.6089 7562TIP3 OH293584 3.323 5.821 1.487 -0.2680 -0.5231 -0.5041 7562TIP3 H193585 3.246 5.797 1.436 1.6357 -1.7649 -3.0195 7562TIP3 H293586 3.370 5.883 1.432 1.6510 -1.5277 -0.0893 7563TIP3 OH293587 3.501 2.998 11.010 -0.4234 0.1488 -0.6346 7563TIP3 H193588 3.440 3.058 11.053 -1.4283 -1.1934 -0.0826 7563TIP3 H293589 3.565 3.054 10.967 -0.7592 1.5873 0.6562 7564TIP3 OH293590 7.088 1.134 4.295 -0.4212 -0.1776 -0.1737 7564TIP3 H193591 7.174 1.150 4.256 -0.6702 0.5766 -0.4379 7564TIP3 H293592 7.100 1.155 4.388 -0.3511 0.0591 -0.2353 7565TIP3 OH293593 2.303 0.380 12.012 0.4140 0.6841 0.1757 7565TIP3 H193594 2.364 0.308 12.000 -0.3398 0.2985 -1.6683 7565TIP3 H293595 2.218 0.344 11.989 -0.4092 1.4696 1.7936 7566TIP3 OH293596 9.907 9.871 11.850 -0.0406 -0.1410 0.1020 7566TIP3 H193597 9.849 9.869 11.926 -0.2049 -0.1993 -0.0230 7566TIP3 H293598 9.906 9.962 11.821 -1.2339 -0.4048 -0.7773 7567TIP3 OH293599 2.286 11.098 2.030 0.1300 -0.2126 -0.2411 7567TIP3 H193600 2.361 11.155 2.045 -1.2840 1.5632 0.3983 7567TIP3 H293601 2.212 11.145 2.067 -1.2540 -2.1289 -0.4110 7568TIP3 OH293602 5.724 4.169 14.295 0.1060 -0.1362 0.5806 7568TIP3 H193603 5.634 4.163 14.265 0.3065 -0.5643 0.0309 7568TIP3 H293604 5.724 4.240 14.359 -0.5324 0.1471 0.2762 7569TIP3 OH293605 11.531 1.057 1.159 0.7580 0.2789 0.4684 7569TIP3 H193606 11.476 1.080 1.084 0.0470 1.1098 1.2276 7569TIP3 H293607 11.561 1.141 1.194 -1.0089 0.0943 2.6535 7570TIP3 OH293608 4.657 2.584 2.026 -0.1370 0.0305 0.2090 7570TIP3 H193609 4.576 2.534 2.035 -0.6764 0.9585 0.6138 7570TIP3 H293610 4.640 2.645 1.955 0.2117 0.2185 0.2851 7571TIP3 OH293611 10.065 6.661 11.387 0.3542 -0.1189 0.2234 7571TIP3 H193612 10.097 6.590 11.331 -0.7214 -0.2660 -0.2379 7571TIP3 H293613 10.057 6.736 11.328 -0.3974 -0.1593 0.2715 7572TIP3 OH293614 2.606 1.255 4.844 -0.3689 -0.0476 -0.7222 7572TIP3 H193615 2.605 1.282 4.936 0.9188 0.0306 -0.7138 7572TIP3 H293616 2.602 1.159 4.848 0.5174 -0.0869 -0.5379 7573TIP3 OH293617 3.431 10.196 0.852 0.2241 0.5429 -0.1081 7573TIP3 H193618 3.408 10.277 0.807 -0.2889 -0.2949 -1.3944 7573TIP3 H293619 3.513 10.169 0.811 0.0147 0.0387 -0.1945 7574TIP3 OH293620 4.171 8.478 14.690 0.2504 -0.4009 0.1020 7574TIP3 H193621 4.163 8.484 14.595 -0.5934 2.6637 0.2446 7574TIP3 H293622 4.249 8.529 14.710 -0.0780 -0.2685 1.1012 7575TIP3 OH293623 6.634 11.494 11.038 -0.0060 -0.2828 -0.2135 7575TIP3 H193624 6.658 11.539 11.120 -0.4895 3.0786 -1.7382 7575TIP3 H293625 6.541 11.475 11.047 0.2066 -1.0322 0.4701 7576TIP3 OH293626 1.841 5.166 12.055 0.4003 0.6151 -0.1273 7576TIP3 H193627 1.937 5.169 12.055 0.3904 1.6372 0.5612 7576TIP3 H293628 1.819 5.099 11.991 1.5746 0.5618 -0.5022 7577TIP3 OH293629 5.068 1.430 9.667 -0.6737 -0.0460 0.3121 7577TIP3 H193630 5.132 1.494 9.635 -0.3899 -1.1798 -1.5493 7577TIP3 H293631 4.986 1.478 9.671 -0.4637 0.4719 -1.0375 7578TIP3 OH293632 7.272 8.591 13.917 0.0214 -0.5773 -0.5548 7578TIP3 H193633 7.354 8.542 13.914 0.1533 -0.3756 -0.2920 7578TIP3 H293634 7.296 8.680 13.891 0.3995 0.1550 2.0122 7579TIP3 OH293635 9.713 11.564 5.956 0.1345 0.3459 -0.1560 7579TIP3 H193636 9.626 11.524 5.955 0.2675 0.0464 0.0345 7579TIP3 H293637 9.697 11.658 5.956 -0.1784 0.2992 -1.0364 7580TIP3 OH293638 4.318 1.304 0.988 -0.4489 0.3905 0.1589 7580TIP3 H193639 4.276 1.250 1.055 0.0947 -1.3294 -0.8257 7580TIP3 H293640 4.409 1.311 1.016 0.1093 -1.4753 -1.0056 7581TIP3 OH293641 9.328 4.699 3.155 -0.3093 0.4788 -0.2016 7581TIP3 H193642 9.252 4.682 3.210 0.8266 -0.1701 1.2556 7581TIP3 H293643 9.374 4.770 3.200 1.5551 -1.2234 0.7591 7582TIP3 OH293644 0.030 6.016 10.443 0.5517 0.1085 -0.7306 7582TIP3 H193645 0.072 5.967 10.514 0.6203 0.3089 -0.6304 7582TIP3 H293646 0.100 6.033 10.380 0.2925 -0.8651 -1.2869 7583TIP3 OH293647 11.135 1.494 9.859 -0.0335 -0.2617 -0.0075 7583TIP3 H193648 11.120 1.497 9.765 -2.1690 -0.7619 0.2653 7583TIP3 H293649 11.090 1.415 9.889 2.1060 -1.0999 1.2350 7584TIP3 OH293650 1.671 7.863 11.421 -0.6777 -0.5944 -0.3300 7584TIP3 H193651 1.750 7.902 11.386 -0.3425 -2.1342 -1.3967 7584TIP3 H293652 1.604 7.878 11.354 -0.3744 -2.3444 -1.0972 7585TIP3 OH293653 1.107 7.470 13.269 0.2241 0.8411 -0.3046 7585TIP3 H193654 1.052 7.544 13.242 1.2306 2.1811 1.1200 7585TIP3 H293655 1.051 7.417 13.326 -0.3595 0.7666 -0.9412 7586TIP3 OH293656 8.784 1.339 4.193 0.0957 -0.2185 -0.3438 7586TIP3 H193657 8.851 1.386 4.143 -0.9326 0.1283 -1.4530 7586TIP3 H293658 8.755 1.269 4.134 2.0805 -2.8177 1.5101 7587TIP3 OH293659 2.779 10.717 5.744 0.0845 -0.1184 0.4246 7587TIP3 H193660 2.735 10.632 5.751 -0.5262 0.1404 -0.1291 7587TIP3 H293661 2.869 10.695 5.720 -0.2354 -0.5978 -0.3878 7588TIP3 OH293662 7.684 11.587 0.891 -0.1718 -1.0134 0.1412 7588TIP3 H193663 7.639 11.526 0.832 0.2455 0.8725 -2.3005 7588TIP3 H293664 7.636 11.670 0.881 1.9559 0.2508 -0.2068 7589TIP3 OH293665 9.899 9.301 11.613 0.7012 -0.0026 0.1995 7589TIP3 H193666 9.884 9.289 11.707 -0.0587 3.6239 0.7026 7589TIP3 H293667 9.994 9.301 11.603 0.7885 -2.4670 0.5436 7590TIP3 OH293668 4.585 9.941 0.777 -0.2234 0.3052 0.2802 7590TIP3 H193669 4.499 9.898 0.770 -1.0497 2.0290 -0.9718 7590TIP3 H293670 4.637 9.883 0.832 -1.5778 -1.7802 -0.5288 7591TIP3 OH293671 10.859 6.870 1.690 -0.6764 0.2947 -0.4164 7591TIP3 H193672 10.935 6.835 1.643 0.8368 0.6647 1.6189 7591TIP3 H293673 10.883 6.961 1.709 -1.4654 0.3115 0.5839 7592TIP3 OH293674 11.557 4.484 10.725 0.2284 -0.4088 0.2892 7592TIP3 H193675 11.549 4.540 10.648 1.1462 -0.6518 0.0063 7592TIP3 H293676 11.565 4.396 10.689 2.8523 -0.3291 0.5357 7593TIP3 OH293677 7.124 4.990 2.146 -0.1799 -0.5706 -0.1155 7593TIP3 H193678 7.112 5.081 2.173 0.7355 -0.8718 1.4341 7593TIP3 H293679 7.043 4.946 2.173 -1.1478 -0.0366 -1.9588 7594TIP3 OH293680 4.466 5.854 1.333 -0.6567 0.7714 0.0087 7594TIP3 H193681 4.459 5.801 1.412 -2.0663 -0.8299 -1.1143 7594TIP3 H293682 4.555 5.840 1.302 -0.6829 -0.0806 0.3051 7595TIP3 OH293683 10.876 7.977 1.668 0.0697 -0.1951 -0.1058 7595TIP3 H193684 10.783 7.969 1.686 0.0457 -0.5736 -0.3965 7595TIP3 H293685 10.889 7.932 1.584 0.1236 1.7574 -1.2083 7596TIP3 OH293686 7.352 4.158 3.482 -0.0319 -0.5038 0.0586 7596TIP3 H193687 7.266 4.172 3.522 -0.0609 -1.1463 0.2263 7596TIP3 H293688 7.333 4.141 3.389 -0.1927 -1.8547 0.3199 7597TIP3 OH293689 4.278 1.758 12.807 -0.1034 -0.2470 -0.2228 7597TIP3 H193690 4.281 1.763 12.903 1.5171 -0.2817 -0.2292 7597TIP3 H293691 4.293 1.848 12.779 1.4246 -0.5259 -0.4068 7598TIP3 OH293692 3.563 7.479 1.878 -0.4905 -0.1756 -0.0891 7598TIP3 H193693 3.525 7.433 1.803 0.7703 -0.5447 -0.5404 7598TIP3 H293694 3.493 7.535 1.910 -1.3628 -0.7350 -0.9407 7599TIP3 OH293695 11.648 5.441 10.814 -0.1133 0.5945 0.3439 7599TIP3 H193696 11.568 5.492 10.826 -1.3875 -0.7522 -1.7166 7599TIP3 H293697 11.689 5.478 10.735 0.2121 -0.0163 0.2214 7600TIP3 OH293698 0.534 2.342 15.423 0.3701 -0.1031 0.1307 7600TIP3 H193699 0.563 2.274 0.024 0.5747 0.7650 0.9988 7600TIP3 H293700 0.439 2.345 15.434 0.5649 1.3256 1.7790 7601TIP3 OH293701 11.193 3.076 14.495 -0.2388 -0.3027 -0.4518 7601TIP3 H193702 11.132 3.112 14.558 -0.3213 -3.3027 1.3649 7601TIP3 H293703 11.138 3.044 14.424 -0.2333 1.9153 -1.5658 7602TIP3 OH293704 5.401 10.242 11.940 0.4204 0.1459 0.2026 7602TIP3 H193705 5.332 10.307 11.926 0.4219 0.0569 -0.2164 7602TIP3 H293706 5.412 10.200 11.855 1.7208 0.8725 -0.0280 7603TIP3 OH293707 7.081 4.449 4.772 -0.8242 0.2839 -0.4698 7603TIP3 H193708 7.110 4.427 4.683 -0.8870 -0.5198 -0.2969 7603TIP3 H293709 7.153 4.501 4.808 0.0705 -1.0077 -0.3289 7604TIP3 OH293710 0.517 2.180 10.408 -0.4022 -0.4159 0.4043 7604TIP3 H193711 0.576 2.252 10.430 1.6632 -2.3923 1.8191 7604TIP3 H293712 0.534 2.163 10.315 -0.4440 0.4730 0.2217 7605TIP3 OH293713 9.715 7.121 12.377 -0.3682 0.1366 -0.1774 7605TIP3 H193714 9.658 7.057 12.333 -0.1462 -1.2041 1.4086 7605TIP3 H293715 9.662 7.200 12.383 -0.9693 -0.1437 -1.3828 7606TIP3 OH293716 1.724 3.545 9.683 0.0086 -0.3072 0.7858 7606TIP3 H193717 1.797 3.484 9.700 -0.9936 -1.5389 0.8366 7606TIP3 H293718 1.646 3.492 9.694 -0.9592 1.2719 1.8711 7607TIP3 OH293719 1.744 2.219 10.996 -0.7881 -0.6707 0.0061 7607TIP3 H193720 1.769 2.164 11.070 0.5329 0.4118 0.4079 7607TIP3 H293721 1.824 2.268 10.975 -1.5616 0.1327 -1.1740 7608TIP3 OH293722 7.412 11.709 12.604 -0.9616 -0.6224 0.5461 7608TIP3 H193723 7.320 11.692 12.582 -1.1197 -0.7832 1.3209 7608TIP3 H293724 7.437 11.637 12.662 0.3409 -1.8768 -1.4361 7609TIP3 OH293725 10.774 7.183 15.310 0.1007 0.0419 -0.4218 7609TIP3 H193726 10.739 7.258 15.357 0.8071 1.1466 -1.5743 7609TIP3 H293727 10.803 7.122 15.378 0.7989 1.4365 0.5578 7610TIP3 OH293728 0.870 9.115 2.995 -0.0613 -0.1467 -0.3499 7610TIP3 H193729 0.901 9.173 3.065 -0.8576 -0.7892 0.5522 7610TIP3 H293730 0.787 9.080 3.028 -0.1835 -0.8703 -1.3994 7611TIP3 OH293731 2.273 5.697 11.485 -0.1945 -0.2755 -0.0018 7611TIP3 H193732 2.298 5.769 11.426 3.2786 -0.0534 1.4603 7611TIP3 H293733 2.181 5.682 11.467 -0.2554 2.3373 -2.7104 7612TIP3 OH293734 5.744 1.430 12.741 -0.4339 0.2209 0.2668 7612TIP3 H193735 5.672 1.377 12.706 -0.2979 0.3713 -0.2524 7612TIP3 H293736 5.769 1.386 12.822 -0.5678 -0.3031 0.0289 7613TIP3 OH293737 1.730 1.575 14.746 -0.4789 -0.4252 0.2277 7613TIP3 H193738 1.676 1.621 14.683 -0.7911 -1.4186 -0.2379 7613TIP3 H293739 1.669 1.519 14.794 -0.1288 -0.2360 0.9149 7614TIP3 OH293740 3.217 3.637 15.196 -0.7574 0.0567 0.0883 7614TIP3 H193741 3.132 3.666 15.163 0.2051 2.1154 -0.7821 7614TIP3 H293742 3.250 3.577 15.129 -1.5272 -0.8452 0.4877 7615TIP3 OH293743 4.386 6.842 15.039 0.1799 -0.2640 -0.4404 7615TIP3 H193744 4.450 6.827 15.109 0.1208 -0.1946 -0.3702 7615TIP3 H293745 4.432 6.817 14.959 0.3708 0.0002 -0.4142 7616TIP3 OH293746 7.310 6.198 13.687 -0.3159 0.5523 -0.3572 7616TIP3 H193747 7.237 6.156 13.732 0.6813 0.9725 1.7510 7616TIP3 H293748 7.309 6.159 13.599 0.1282 -3.4239 1.1753 7617TIP3 OH293749 10.036 11.209 5.034 0.3542 -0.1514 -0.0709 7617TIP3 H193750 10.118 11.255 5.017 -0.5821 1.1788 -1.2167 7617TIP3 H293751 10.022 11.156 4.956 1.5859 -2.7734 1.3708 7618TIP3 OH293752 6.437 4.399 14.147 -0.3514 0.5679 0.4300 7618TIP3 H193753 6.495 4.324 14.147 -0.4701 0.4593 1.5736 7618TIP3 H293754 6.484 4.466 14.097 0.1498 0.0470 0.1910 7619TIP3 OH293755 8.436 11.614 1.283 -0.6412 -0.0861 0.8789 7619TIP3 H193756 8.407 11.655 1.364 -1.8112 1.5361 -0.2850 7619TIP3 H293757 8.521 11.654 1.265 -0.3982 -0.4176 1.2695 7620TIP3 OH293758 8.447 7.638 11.026 0.3485 0.3353 -0.1193 7620TIP3 H193759 8.477 7.555 11.062 -1.2592 0.8686 2.7613 7620TIP3 H293760 8.522 7.697 11.036 0.6387 -0.0964 0.3132 7621TIP3 OH293761 4.160 4.023 4.642 -0.0817 -0.7421 -0.2294 7621TIP3 H193762 4.064 4.018 4.645 -0.0866 -1.5414 -1.2485 7621TIP3 H293763 4.188 3.933 4.628 0.8463 -0.5450 0.2776 7622TIP3 OH293764 0.430 11.352 13.470 0.2336 -0.5830 0.3257 7622TIP3 H193765 0.377 11.431 13.480 -0.1755 -0.7054 -0.8050 7622TIP3 H293766 0.505 11.366 13.528 0.2882 0.7289 -0.0476 7623TIP3 OH293767 9.782 4.522 14.243 0.6071 -0.6084 -0.4139 7623TIP3 H193768 9.700 4.524 14.194 0.3539 -0.6636 0.0076 7623TIP3 H293769 9.766 4.462 14.316 0.2159 1.1957 1.0762 7624TIP3 OH293770 11.085 4.647 10.667 0.0508 -0.1147 0.0976 7624TIP3 H193771 11.129 4.611 10.743 0.7955 -1.0057 -0.7297 7624TIP3 H293772 11.134 4.727 10.646 2.5171 -1.9726 -1.8538 7625TIP3 OH293773 9.914 9.333 2.313 -0.0956 -0.5851 -0.4782 7625TIP3 H193774 9.920 9.400 2.380 -0.2201 -0.3670 -0.6824 7625TIP3 H293775 9.869 9.376 2.240 2.1852 -0.0661 -1.6600 7626TIP3 OH293776 2.430 1.637 4.898 0.1415 -0.0882 -0.4926 7626TIP3 H193777 2.429 1.642 4.802 0.7060 -3.0057 -0.7680 7626TIP3 H293778 2.523 1.630 4.921 -0.0269 -0.2423 0.1695 7627TIP3 OH293779 2.474 0.900 11.593 0.3917 -0.2468 -0.1925 7627TIP3 H193780 2.411 0.828 11.586 -0.4914 0.4363 0.3686 7627TIP3 H293781 2.555 0.859 11.621 -0.7242 -0.7759 2.6309 7628TIP3 OH293782 9.778 1.189 0.189 -0.2256 0.2350 0.2079 7628TIP3 H193783 9.728 1.212 0.267 0.5116 3.0815 -0.0311 7628TIP3 H293784 9.853 1.140 0.221 -1.5017 -1.3318 0.9011 7629TIP3 OH293785 6.303 1.634 0.063 -0.3986 -0.1919 0.5022 7629TIP3 H193786 6.332 1.598 0.147 0.5392 -0.5278 0.0508 7629TIP3 H293787 6.381 1.632 0.008 -0.6085 1.4537 0.0865 7630TIP3 OH293788 6.179 1.854 0.829 -0.3811 -0.5530 -0.1293 7630TIP3 H193789 6.151 1.901 0.907 -0.9837 -3.1649 1.3394 7630TIP3 H293790 6.275 1.864 0.828 -0.2460 -1.2788 1.5549 7631TIP3 OH293791 2.862 10.258 3.497 0.0476 0.1928 -0.2983 7631TIP3 H193792 2.834 10.345 3.467 -0.9050 0.2638 0.7559 7631TIP3 H293793 2.952 10.271 3.525 0.0709 0.7315 -0.5956 7632TIP3 OH293794 12.072 10.994 14.315 0.5599 0.0270 -0.0197 7632TIP3 H193795 12.041 10.908 14.343 -1.4546 -0.0305 -2.1139 7632TIP3 H293796 12.113 10.978 14.230 -2.1373 1.3143 -1.7424 7633TIP3 OH293797 8.808 4.537 2.289 0.0607 -0.1776 -0.6940 7633TIP3 H193798 8.865 4.613 2.279 -1.7020 1.7782 2.2913 7633TIP3 H293799 8.735 4.554 2.229 -0.3259 0.5425 -0.0379 7634TIP3 OH293800 6.276 8.264 12.005 -0.1262 -0.4176 0.2551 7634TIP3 H193801 6.231 8.217 11.936 -1.1807 -0.6031 1.0474 7634TIP3 H293802 6.206 8.296 12.062 0.6442 0.9040 0.4973 7635TIP3 OH293803 6.094 4.451 1.112 -0.2997 -0.7659 -0.5915 7635TIP3 H193804 6.118 4.504 1.035 1.4623 2.8510 2.1598 7635TIP3 H293805 6.002 4.471 1.126 0.0792 0.8816 -0.2090 7636TIP3 OH293806 1.778 11.307 0.876 0.6434 -0.0005 -0.0136 7636TIP3 H193807 1.742 11.306 0.965 -0.0614 1.0693 -0.2611 7636TIP3 H293808 1.778 11.215 0.849 -2.1934 -0.0918 -0.0607 7637TIP3 OH293809 6.645 2.592 11.848 0.0331 -0.1363 0.2796 7637TIP3 H193810 6.655 2.497 11.840 -1.0378 -0.1896 -0.6701 7637TIP3 H293811 6.575 2.604 11.913 0.3581 0.0185 0.6066 7638TIP3 OH293812 9.241 8.622 13.803 -0.2621 0.4409 -0.1416 7638TIP3 H193813 9.249 8.552 13.739 1.1138 1.6035 -1.3071 7638TIP3 H293814 9.146 8.629 13.819 -0.6777 0.2695 -2.2341 7639TIP3 OH293815 0.291 9.856 4.061 -0.0887 -0.0615 0.5512 7639TIP3 H193816 0.274 9.829 3.971 0.3809 -0.0818 0.4687 7639TIP3 H293817 0.246 9.791 4.115 -1.1678 0.4722 0.3317 7640TIP3 OH293818 10.872 3.990 3.549 -0.1230 -0.5666 -0.0855 7640TIP3 H193819 10.882 3.977 3.643 0.4197 1.7434 0.2454 7640TIP3 H293820 10.800 4.052 3.540 -1.6926 -2.4412 -1.3896 7641TIP3 OH293821 4.001 10.426 12.331 -0.5241 0.1860 -0.1095 7641TIP3 H193822 4.081 10.476 12.345 -0.2408 -0.3245 0.1286 7641TIP3 H293823 3.933 10.477 12.374 0.0531 -0.4720 1.6864 7642TIP3 OH293824 10.480 10.365 5.700 -0.3204 -0.2080 -0.7206 7642TIP3 H193825 10.452 10.357 5.791 1.2043 1.5979 -0.0438 7642TIP3 H293826 10.568 10.327 5.698 1.0195 2.6656 -0.6342 7643TIP3 OH293827 8.867 6.295 14.893 0.2261 0.4514 -0.4977 7643TIP3 H193828 8.963 6.302 14.900 0.4021 -1.9673 0.6318 7643TIP3 H293829 8.846 6.336 14.810 2.2422 1.0987 -0.7485 7644TIP3 OH293830 7.375 0.888 0.914 0.0574 0.6025 -0.3728 7644TIP3 H193831 7.410 0.806 0.949 -1.3435 0.0069 -0.2989 7644TIP3 H293832 7.355 0.869 0.823 0.4518 1.1191 -0.5788 7645TIP3 OH293833 8.316 10.525 14.344 -0.6227 0.4069 -0.0720 7645TIP3 H193834 8.354 10.599 14.391 -0.9473 -0.7285 2.1158 7645TIP3 H293835 8.389 10.463 14.334 -1.0736 -0.3541 1.1280 7646TIP3 OH293836 7.878 8.158 1.037 -0.0554 0.1038 -0.6432 7646TIP3 H193837 7.964 8.149 1.077 -0.1322 3.1501 0.5010 7646TIP3 H293838 7.883 8.107 0.956 2.7339 0.0218 -0.5078 7647TIP3 OH293839 1.880 8.740 0.860 -0.3000 0.0481 -0.7425 7647TIP3 H193840 1.795 8.783 0.854 -1.0575 -1.3288 -0.3461 7647TIP3 H293841 1.862 8.648 0.840 0.9799 -0.3957 0.0171 7648TIP3 OH293842 10.294 4.571 3.949 0.1877 -0.0099 -0.7490 7648TIP3 H193843 10.210 4.525 3.954 -2.2261 4.0784 0.2273 7648TIP3 H293844 10.342 4.541 4.026 -1.5084 -0.4726 0.1702 7649TIP3 OH293845 7.945 11.702 1.067 -0.0874 0.0402 0.1006 7649TIP3 H193846 7.999 11.772 1.032 -0.0417 -0.5862 -1.1326 7649TIP3 H293847 7.891 11.744 1.133 0.8752 0.9595 0.3176 7650TIP3 OH293848 0.494 4.822 11.317 -0.4553 0.0729 -0.5516 7650TIP3 H193849 0.471 4.762 11.388 0.9980 -1.5565 -1.3919 7650TIP3 H293850 0.490 4.909 11.357 3.2254 -0.8970 2.4473 7651TIP3 OH293851 6.597 1.347 12.820 -0.5000 -0.4232 -0.3075 7651TIP3 H193852 6.544 1.301 12.885 0.3239 -1.5083 -0.3752 7651TIP3 H293853 6.571 1.439 12.828 0.3041 -0.3570 2.2746 7652TIP3 OH293854 6.080 11.700 2.421 0.4057 0.3448 0.3520 7652TIP3 H193855 6.167 11.724 2.388 0.5365 -0.7024 -0.1263 7652TIP3 H293856 6.098 11.636 2.490 0.0246 0.1616 0.2825 7653TIP3 OH293857 1.069 11.905 3.126 -0.0526 -0.0884 -0.4281 7653TIP3 H193858 1.090 11.940 3.212 -1.7164 -2.5630 1.0869 7653TIP3 H293859 1.108 11.818 3.125 -2.1993 -1.1062 -1.1537 7654TIP3 OH293860 11.963 0.016 11.410 0.0614 -0.6364 -0.0053 7654TIP3 H193861 12.047 0.057 11.391 -0.2931 0.0425 -0.1520 7654TIP3 H293862 11.969 12.053 11.369 0.0516 0.0620 -1.5614 7655TIP3 OH293863 1.452 10.420 13.453 -0.1613 0.3840 -0.1382 7655TIP3 H193864 1.423 10.487 13.514 1.4930 -0.4176 1.6666 7655TIP3 H293865 1.539 10.394 13.485 0.1952 -1.0724 -2.0443 7656TIP3 OH293866 1.068 6.496 14.294 0.1299 -0.1251 -0.2464 7656TIP3 H193867 1.103 6.559 14.231 -1.1755 1.6024 0.6717 7656TIP3 H293868 1.074 6.411 14.249 0.0565 0.9167 -2.3499 7657TIP3 OH293869 7.596 0.495 12.900 -0.5131 -0.2112 -0.2211 7657TIP3 H193870 7.656 0.550 12.851 -0.0557 1.9554 2.5379 7657TIP3 H293871 7.652 0.435 12.950 -0.4582 1.8395 2.3909 7658TIP3 OH293872 0.390 3.454 4.241 -0.0356 0.0482 0.2090 7658TIP3 H193873 0.336 3.533 4.233 1.5332 1.2500 1.0450 7658TIP3 H293874 0.450 3.457 4.167 -1.6313 -1.7862 -1.2660 7659TIP3 OH293875 8.502 5.390 2.491 0.7287 0.1604 0.9112 7659TIP3 H193876 8.454 5.472 2.477 1.6871 0.6832 0.5451 7659TIP3 H293877 8.444 5.337 2.546 -0.5445 0.4842 -0.0705 7660TIP3 OH293878 11.532 6.869 5.513 0.1707 0.3870 0.0725 7660TIP3 H193879 11.502 6.802 5.573 0.3979 0.6711 0.5065 7660TIP3 H293880 11.597 6.919 5.562 2.0871 -0.7865 -1.1473 7661TIP3 OH293881 3.091 1.434 2.502 -0.5982 0.4029 -0.2385 7661TIP3 H193882 3.113 1.490 2.428 -2.2275 0.6187 -0.6002 7661TIP3 H293883 3.038 1.363 2.464 -2.3692 1.0875 0.8102 7662TIP3 OH293884 6.769 4.161 2.802 -0.3309 -1.0032 -0.6424 7662TIP3 H193885 6.752 4.230 2.737 -2.1491 -1.0931 -0.3039 7662TIP3 H293886 6.834 4.104 2.760 0.7293 0.5313 -1.1899 7663TIP3 OH293887 0.744 4.240 3.863 0.0700 -0.5310 0.1734 7663TIP3 H193888 0.799 4.167 3.836 0.3152 -0.4298 0.3921 7663TIP3 H293889 0.773 4.260 3.952 -1.4554 -1.5696 0.9470 7664TIP3 OH293890 3.257 5.825 14.072 0.0105 -0.2533 0.3829 7664TIP3 H193891 3.250 5.805 13.978 0.5715 -0.0792 0.2996 7664TIP3 H293892 3.186 5.775 14.112 0.0203 -0.6561 -0.0857 7665TIP3 OH293893 6.894 5.746 12.704 0.5154 -0.4277 -0.6528 7665TIP3 H193894 6.910 5.826 12.652 0.4398 1.0054 1.4149 7665TIP3 H293895 6.966 5.688 12.680 1.3913 0.8187 -1.1824 7666TIP3 OH293896 10.772 10.626 2.032 0.0844 0.1215 0.3561 7666TIP3 H193897 10.808 10.629 2.121 0.8952 1.6415 0.0017 7666TIP3 H293898 10.682 10.656 2.042 -0.5952 -1.9149 0.9639 7667TIP3 OH293899 10.471 0.321 4.380 -0.3415 0.1498 0.4826 7667TIP3 H193900 10.513 0.286 4.302 -0.5896 -0.5647 0.6629 7667TIP3 H293901 10.395 0.370 4.347 0.5424 1.3511 0.1680 7668TIP3 OH293902 7.626 9.133 2.626 0.1226 0.9222 0.2384 7668TIP3 H193903 7.534 9.111 2.640 -0.6214 1.8824 -2.4926 7668TIP3 H293904 7.670 9.048 2.613 -0.7119 0.5315 -0.0801 7669TIP3 OH293905 5.971 3.169 0.436 -0.2156 -0.0769 -0.2899 7669TIP3 H193906 5.884 3.131 0.444 0.6823 -2.0349 1.0092 7669TIP3 H293907 5.966 3.224 0.358 -2.5255 -0.3361 -0.3911 7670TIP3 OH293908 0.437 10.816 10.593 0.8380 0.3345 0.4359 7670TIP3 H193909 0.420 10.843 10.683 0.9252 -0.2146 0.6184 7670TIP3 H293910 0.353 10.825 10.549 0.2175 -1.5277 1.1214 7671TIP3 OH293911 4.659 11.926 5.182 -0.3889 0.5944 0.3235 7671TIP3 H193912 4.749 11.946 5.209 -0.6270 0.1647 1.5221 7671TIP3 H293913 4.660 11.834 5.157 0.0020 1.1792 -2.0487 7672TIP3 OH293914 8.529 6.494 14.994 0.5061 -0.1798 -0.4111 7672TIP3 H193915 8.576 6.513 14.913 1.4299 -1.0387 -0.0921 7672TIP3 H293916 8.452 6.551 14.990 0.7171 0.0610 -1.7134 7673TIP3 OH293917 1.652 8.715 3.813 -0.1124 -0.4726 0.3118 7673TIP3 H193918 1.726 8.661 3.783 2.2854 2.1775 0.9983 7673TIP3 H293919 1.659 8.795 3.762 -3.1193 -0.4084 -0.1773 7674TIP3 OH293920 8.245 3.953 14.191 0.4293 0.0420 -0.0335 7674TIP3 H193921 8.211 3.875 14.234 -0.5518 -0.7315 -2.0506 7674TIP3 H293922 8.339 3.951 14.207 0.2334 -0.7988 1.0898 7675TIP3 OH293923 6.688 12.025 13.118 -0.4318 0.0181 0.0662 7675TIP3 H193924 6.647 12.074 13.048 -0.1521 0.6126 0.3143 7675TIP3 H293925 6.750 11.966 13.074 1.1761 1.7275 -0.1110 7676TIP3 OH293926 10.317 0.296 13.499 -0.4640 -0.3701 0.7885 7676TIP3 H193927 10.305 0.390 13.495 -0.7563 -0.3842 1.3541 7676TIP3 H293928 10.410 0.283 13.482 -0.5331 -0.0251 0.1102 7677TIP3 OH293929 8.305 11.808 2.743 0.0779 -0.3099 -0.0875 7677TIP3 H193930 8.393 11.827 2.776 0.4212 -0.7680 -0.7108 7677TIP3 H293931 8.298 11.712 2.748 -0.4079 -0.2711 0.0009 7678TIP3 OH293932 5.009 8.150 11.152 -0.2045 0.1089 -0.0957 7678TIP3 H193933 5.043 8.062 11.136 1.7828 0.5177 1.5012 7678TIP3 H293934 4.951 8.141 11.227 -1.1013 -0.0547 -0.8006 7679TIP3 OH293935 6.189 5.474 12.379 0.0033 0.7480 0.2261 7679TIP3 H193936 6.208 5.383 12.403 0.3751 0.2278 -1.8877 7679TIP3 H293937 6.143 5.509 12.456 0.7842 -0.8878 1.5084 7680TIP3 OH293938 4.838 4.401 1.243 -0.1250 -0.0805 0.8921 7680TIP3 H193939 4.816 4.489 1.273 1.2682 0.7736 -0.4437 7680TIP3 H293940 4.926 4.386 1.276 0.1333 -0.4537 0.0441 7681TIP3 OH293941 2.503 2.599 3.553 0.2408 0.2142 -0.4737 7681TIP3 H193942 2.546 2.522 3.590 0.0034 1.1905 1.9987 7681TIP3 H293943 2.454 2.565 3.478 2.8670 -1.4235 -1.6088 7682TIP3 OH293944 11.137 2.571 2.607 0.5349 0.0599 0.1088 7682TIP3 H193945 11.164 2.647 2.554 1.7620 -0.2043 0.3145 7682TIP3 H293946 11.045 2.587 2.628 0.7897 1.5320 0.2033 7683TIP3 OH293947 8.164 6.479 12.310 0.3587 -0.4365 0.0280 7683TIP3 H193948 8.092 6.539 12.289 -1.2375 -1.0060 3.2953 7683TIP3 H293949 8.231 6.498 12.244 -0.7910 3.6267 -0.2281 7684TIP3 OH293950 0.041 2.182 5.369 -0.1442 0.5884 -0.1275 7684TIP3 H193951 0.082 2.266 5.346 -0.3598 0.4689 -0.9792 7684TIP3 H293952 0.085 2.118 5.314 1.8235 -0.3154 2.3030 7685TIP3 OH293953 8.743 11.925 3.412 0.3119 -0.6315 0.5480 7685TIP3 H193954 8.726 11.967 3.328 0.8976 0.3537 0.9135 7685TIP3 H293955 8.671 11.953 3.469 1.1334 0.5791 1.0294 7686TIP3 OH293956 6.411 4.492 1.451 -0.3989 0.0835 -0.0013 7686TIP3 H193957 6.496 4.532 1.431 -0.1819 1.4347 3.0064 7686TIP3 H293958 6.432 4.416 1.504 -1.0520 -0.7553 -0.9059 7687TIP3 OH293959 7.293 5.963 11.980 -0.0052 0.3265 0.3748 7687TIP3 H193960 7.215 5.946 12.034 0.4952 -1.7205 0.5490 7687TIP3 H293961 7.364 5.919 12.027 0.2282 -2.8845 -2.5533 7688TIP3 OH293962 6.344 5.733 11.481 -0.2168 0.2799 -0.4904 7688TIP3 H193963 6.366 5.701 11.568 0.3124 1.5270 -0.1335 7688TIP3 H293964 6.357 5.828 11.486 -1.0091 0.4848 -1.6854 7689TIP3 OH293965 8.224 5.125 15.349 -0.7004 0.6046 0.2896 7689TIP3 H193966 8.168 5.195 15.381 -0.6917 0.9863 -0.5072 7689TIP3 H293967 8.164 5.058 15.317 -0.7348 -0.2421 1.9937 7690TIP3 OH293968 0.932 11.684 1.388 0.2393 0.6789 0.5251 7690TIP3 H193969 0.865 11.627 1.425 -0.1164 0.7466 -0.0161 7690TIP3 H293970 0.884 11.761 1.356 0.5600 0.6955 0.0716 7691TIP3 OH293971 9.420 3.896 14.144 0.2450 -0.0825 0.2300 7691TIP3 H193972 9.451 3.846 14.219 0.0526 -1.3723 -0.5327 7691TIP3 H293973 9.440 3.842 14.068 -0.1310 0.9184 -0.6151 7692TIP3 OH293974 6.913 3.058 14.628 0.0601 0.0361 0.8001 7692TIP3 H193975 6.887 3.004 14.703 0.5875 -0.8381 0.3688 7692TIP3 H293976 7.000 3.027 14.605 -0.4099 -0.2796 -0.6731 7693TIP3 OH293977 10.052 11.891 12.588 0.2793 -0.2088 0.5689 7693TIP3 H193978 10.013 11.808 12.560 -0.6130 0.3433 0.1404 7693TIP3 H293979 10.134 11.866 12.630 -0.0201 -1.3136 0.5186 7694TIP3 OH293980 5.041 2.736 3.718 0.5733 0.4544 0.3588 7694TIP3 H193981 5.114 2.674 3.720 -0.6808 -1.0966 0.8023 7694TIP3 H293982 4.996 2.722 3.801 -0.0713 1.5715 0.2109 7695TIP3 OH293983 9.385 5.234 15.271 -0.6590 -0.0231 1.1281 7695TIP3 H193984 9.369 5.317 15.316 0.3148 0.3294 0.8545 7695TIP3 H293985 9.466 5.249 15.222 -0.6686 -1.0226 0.7904 7696TIP3 OH293986 4.753 0.124 10.899 -0.3388 -0.5657 0.0018 7696TIP3 H193987 4.775 0.069 10.824 -0.4331 -0.5819 -0.0132 7696TIP3 H293988 4.807 0.090 10.971 2.0734 1.3292 -0.7628 7697TIP3 OH293989 0.896 4.299 13.403 0.0258 -0.0781 0.3439 7697TIP3 H193990 0.894 4.391 13.430 0.4588 0.2302 -0.6461 7697TIP3 H293991 0.806 4.269 13.416 -0.5750 1.0088 -1.0846 7698TIP3 OH293992 10.157 3.595 1.200 0.1655 0.2047 0.3437 7698TIP3 H193993 10.186 3.530 1.136 -0.6519 -0.0678 0.2361 7698TIP3 H293994 10.232 3.606 1.258 0.4153 -0.6325 0.1985 7699TIP3 OH293995 1.648 2.625 3.220 -0.5669 0.1505 0.4665 7699TIP3 H193996 1.639 2.533 3.198 0.6267 0.6383 -2.4807 7699TIP3 H293997 1.739 2.635 3.248 -0.6483 0.4776 0.6227 7700TIP3 OH293998 3.989 11.072 4.307 0.3317 0.4335 -0.2138 7700TIP3 H193999 3.941 11.142 4.351 -0.0727 -0.2094 0.3961 7700TIP3 H294000 4.042 11.033 4.377 2.2204 1.4982 -0.9749 7701TIP3 OH294001 11.059 3.010 2.011 0.2535 0.1522 -0.6316 7701TIP3 H194002 11.029 3.039 1.925 -1.6928 -1.1634 -0.4717 7701TIP3 H294003 11.023 2.921 2.019 -1.5173 1.0271 2.3999 7702TIP3 OH294004 0.961 1.581 1.391 0.3197 0.1764 -0.1021 7702TIP3 H194005 1.049 1.598 1.357 -0.2339 1.6017 -0.8938 7702TIP3 H294006 0.918 1.532 1.322 0.1806 0.3558 -0.1437 7703TIP3 OH294007 3.679 8.316 13.773 0.2237 -0.0779 0.1705 7703TIP3 H194008 3.708 8.226 13.762 0.2602 -0.1954 1.1744 7703TIP3 H294009 3.590 8.317 13.738 -0.7193 -1.1077 2.3428 7704TIP3 OH294010 8.466 8.874 13.966 -0.1033 0.3346 0.5180 7704TIP3 H194011 8.409 8.834 14.032 -1.0048 0.2079 -0.3071 7704TIP3 H294012 8.485 8.804 13.904 1.2136 0.3031 0.9315 7705TIP3 OH294013 5.661 11.695 5.717 -0.1284 -0.4172 -0.0507 7705TIP3 H194014 5.704 11.653 5.792 1.0638 -0.5122 -0.7594 7705TIP3 H294015 5.714 11.773 5.700 -1.1562 0.3108 0.0063 7706TIP3 OH294016 6.962 7.130 13.987 -0.4054 0.4727 -0.3243 7706TIP3 H194017 7.033 7.176 14.033 0.9570 0.0470 -1.8774 7706TIP3 H294018 6.976 7.038 14.009 -2.0187 0.5763 1.3216 7707TIP3 OH294019 5.269 11.033 3.402 -0.2237 -0.2657 -0.3303 7707TIP3 H194020 5.321 11.101 3.445 -0.0452 -1.0391 0.6964 7707TIP3 H294021 5.332 10.981 3.352 -0.5701 1.4162 -2.7292 7708TIP3 OH294022 7.408 11.828 13.327 -0.0476 -1.0209 0.6630 7708TIP3 H194023 7.442 11.741 13.304 -1.3376 -1.1160 -1.1506 7708TIP3 H294024 7.458 11.888 13.272 -1.0719 -0.9304 -0.2026 7709TIP3 OH294025 10.333 8.739 4.116 0.0864 0.1168 0.5737 7709TIP3 H194026 10.393 8.665 4.110 1.0021 0.9324 -1.4107 7709TIP3 H294027 10.389 8.816 4.104 -1.2176 0.9589 -0.4658 7710TIP3 OH294028 1.279 1.008 15.136 0.3136 1.0332 -0.5264 7710TIP3 H194029 1.188 1.037 15.121 -1.4510 -3.4690 -0.0060 7710TIP3 H294030 1.279 0.972 15.224 2.2191 -0.4220 -1.0611 7711TIP3 OH294031 3.970 7.358 11.701 -0.8677 -0.1423 0.0969 7711TIP3 H194032 3.941 7.427 11.640 -0.5762 0.6955 0.8850 7711TIP3 H294033 4.044 7.317 11.656 -1.4614 -0.3905 -0.6722 7712TIP3 OH294034 6.738 1.001 4.106 -0.4491 -0.1152 0.7894 7712TIP3 H194035 6.684 0.996 4.185 0.0187 -0.4825 1.0922 7712TIP3 H294036 6.744 0.911 4.076 1.0767 -0.2713 1.5014 7713TIP3 OH294037 4.172 6.326 13.392 -0.0466 0.0452 -0.1798 7713TIP3 H194038 4.227 6.251 13.415 -2.9270 -1.4113 2.8490 7713TIP3 H294039 4.132 6.302 13.309 -0.3771 -1.4980 0.3997 7714TIP3 OH294040 7.878 7.787 13.859 0.6359 -0.2438 0.0184 7714TIP3 H194041 7.942 7.854 13.837 -0.4419 0.4351 -1.1300 7714TIP3 H294042 7.924 7.731 13.922 1.9364 0.9013 0.1421 7715TIP3 OH294043 4.174 3.440 2.148 0.2187 -0.1029 0.6155 7715TIP3 H194044 4.219 3.459 2.065 -0.6253 -0.2542 0.1160 7715TIP3 H294045 4.104 3.379 2.124 -1.4145 1.5124 1.0494 7716TIP3 OH294046 3.878 1.821 14.973 0.5064 0.0954 0.0453 7716TIP3 H194047 3.830 1.745 15.006 1.0231 -1.1333 -1.8928 7716TIP3 H294048 3.970 1.796 14.979 0.6238 -0.7179 -3.2735 7717TIP3 OH294049 7.329 10.326 14.471 0.1788 -0.8251 0.7844 7717TIP3 H194050 7.265 10.305 14.539 1.0221 -0.3433 1.7506 7717TIP3 H294051 7.358 10.415 14.491 -1.1992 0.2447 -1.5383 7718TIP3 OH294052 10.289 1.305 5.284 0.0980 0.0212 -0.1402 7718TIP3 H194053 10.359 1.240 5.275 0.7306 0.6317 0.1809 7718TIP3 H294054 10.242 1.279 5.363 -0.4940 -0.8008 -0.7483 7719TIP3 OH294055 0.466 11.189 12.052 -0.1033 -0.1758 -0.0395 7719TIP3 H194056 0.373 11.212 12.046 -0.3834 -1.4632 -1.3018 7719TIP3 H294057 0.485 11.187 12.146 -1.4582 -0.2489 0.2509 7720TIP3 OH294058 1.748 4.495 9.714 0.1992 0.0785 0.6832 7720TIP3 H194059 1.721 4.440 9.641 -0.4729 -0.4733 1.3258 7720TIP3 H294060 1.776 4.578 9.673 -0.3378 -0.1507 -0.1736 7721TIP3 OH294061 1.905 3.226 11.476 -0.4554 -0.0561 -0.3869 7721TIP3 H194062 1.855 3.235 11.395 -0.1315 1.6337 -0.4379 7721TIP3 H294063 1.841 3.244 11.545 -0.1578 1.2253 -0.4151 7722TIP3 OH294064 4.548 9.068 15.388 -0.0297 -0.2787 -0.3481 7722TIP3 H194065 4.582 8.979 15.376 0.7731 -0.1846 0.9736 7722TIP3 H294066 4.625 9.119 15.412 -0.4564 0.8301 -1.2748 7723TIP3 OH294067 3.246 10.889 10.605 0.0721 -0.6633 0.2577 7723TIP3 H194068 3.245 10.970 10.656 -1.3455 0.4899 -1.5086 7723TIP3 H294069 3.154 10.869 10.590 0.4422 -1.1952 -1.4831 7724TIP3 OH294070 8.078 9.039 12.504 0.0404 0.7542 0.1744 7724TIP3 H194071 8.132 9.051 12.582 0.0615 0.3253 0.2302 7724TIP3 H294072 8.000 8.994 12.537 -1.2646 3.0531 0.4452 7725TIP3 OH294073 3.017 5.863 12.175 0.5164 -0.6526 -0.4776 7725TIP3 H194074 3.004 5.769 12.183 -0.9868 -0.4018 0.2647 7725TIP3 H294075 2.979 5.900 12.254 1.6573 0.5509 -0.4478 7726TIP3 OH294076 11.330 7.692 0.446 0.2144 0.2318 0.0443 7726TIP3 H194077 11.364 7.607 0.473 -0.7411 0.7112 3.1171 7726TIP3 H294078 11.275 7.673 0.370 2.8758 -1.2783 -1.6706 7727TIP3 OH294079 4.380 8.314 4.184 0.3376 -0.4074 -0.1022 7727TIP3 H194080 4.304 8.351 4.138 0.3624 -1.7434 -1.2953 7727TIP3 H294081 4.351 8.229 4.215 0.8887 -0.2738 0.7999 7728TIP3 OH294082 2.297 11.322 11.469 -0.3463 -0.5317 -0.2618 7728TIP3 H194083 2.263 11.392 11.414 -0.8922 -0.7189 -0.1783 7728TIP3 H294084 2.244 11.245 11.445 -0.8075 -0.5403 0.7366 7729TIP3 OH294085 11.931 6.322 13.654 -0.3895 -0.7690 -0.6045 7729TIP3 H194086 11.971 6.408 13.669 0.5577 -1.4958 1.4053 7729TIP3 H294087 11.949 6.273 13.734 -1.1101 -2.7852 -1.6082 7730TIP3 OH294088 9.080 0.145 14.997 0.6917 -0.4000 -0.0211 7730TIP3 H194089 9.082 0.062 14.951 1.2323 -0.2608 -0.2452 7730TIP3 H294090 9.049 0.122 15.085 1.2142 -0.8940 0.0411 7731TIP3 OH294091 10.327 6.257 13.630 0.0390 -0.3430 -0.3504 7731TIP3 H194092 10.240 6.287 13.603 0.6041 0.6367 -1.1133 7731TIP3 H294093 10.336 6.290 13.720 -0.9598 -1.7459 0.3130 7732TIP3 OH294094 1.108 10.739 12.538 0.4251 -0.8050 -0.2480 7732TIP3 H194095 1.175 10.692 12.587 2.1315 1.6149 -0.0660 7732TIP3 H294096 1.138 10.734 12.447 1.4891 1.1075 -0.0532 7733TIP3 OH294097 2.451 4.357 4.023 -0.2948 0.3232 -0.2530 7733TIP3 H194098 2.445 4.417 3.949 1.3135 -0.6576 -1.2378 7733TIP3 H294099 2.403 4.279 3.996 -0.4177 0.2819 0.0793 7734TIP3 OH294100 10.182 8.690 1.833 -0.1297 -0.1347 0.1919 7734TIP3 H194101 10.168 8.782 1.811 -0.8418 -0.2351 0.2034 7734TIP3 H294102 10.141 8.641 1.762 0.4410 -0.4459 0.0717 7735TIP3 OH294103 3.153 5.261 15.229 0.6066 0.5046 0.3897 7735TIP3 H194104 3.098 5.283 15.153 0.8807 0.4834 0.1843 7735TIP3 H294105 3.135 5.169 15.246 -0.1108 0.7301 0.8940 7736TIP3 OH294106 3.007 11.167 12.943 0.3991 0.1989 0.7800 7736TIP3 H194107 2.921 11.202 12.966 0.6345 0.7919 0.7722 7736TIP3 H294108 3.006 11.161 12.848 1.1437 2.3080 0.5906 7737TIP3 OH294109 4.021 3.146 2.999 -0.6280 -0.4431 -0.4302 7737TIP3 H194110 4.006 3.208 3.070 -1.1940 0.3877 -1.2543 7737TIP3 H294111 4.093 3.091 3.030 -0.0107 0.7191 0.2486 7738TIP3 OH294112 5.033 1.977 4.560 0.1788 0.2903 0.6182 7738TIP3 H194113 5.057 1.985 4.467 -3.1492 1.6284 -0.2746 7738TIP3 H294114 5.079 2.050 4.603 0.8262 0.3740 -0.1792 7739TIP3 OH294115 5.850 1.689 4.899 0.2571 0.0013 -0.2833 7739TIP3 H194116 5.828 1.614 4.845 -0.3625 0.2664 -0.4074 7739TIP3 H294117 5.899 1.652 4.973 -0.4499 -0.5780 -0.1013 7740TIP3 OH294118 11.279 9.978 5.907 -0.0285 0.2004 -0.2318 7740TIP3 H194119 11.291 9.983 6.002 0.7792 -0.2763 -0.2972 7740TIP3 H294120 11.204 9.920 5.895 -1.9504 2.4558 0.1683 7741TIP3 OH294121 11.924 8.306 4.434 -0.3540 -0.1630 -0.2262 7741TIP3 H194122 11.909 8.244 4.504 2.2178 -0.7610 -0.1322 7741TIP3 H294123 11.899 8.259 4.354 0.8152 -1.0760 -0.0809 7742TIP3 OH294124 5.265 2.540 11.767 -0.6085 -0.5370 0.3277 7742TIP3 H194125 5.278 2.525 11.860 -2.3449 -2.1782 0.3794 7742TIP3 H294126 5.244 2.633 11.760 -1.3608 -0.5822 1.7113 7743TIP3 OH294127 0.138 6.314 2.749 -0.5585 -0.0047 0.3185 7743TIP3 H194128 0.232 6.328 2.746 -0.6105 0.3466 0.3017 7743TIP3 H294129 0.114 6.291 2.659 -0.1962 -2.0791 0.6935 7744TIP3 OH294130 2.316 9.481 11.584 0.0462 -0.7160 -0.2233 7744TIP3 H194131 2.404 9.480 11.546 0.6446 -1.6669 1.1420 7744TIP3 H294132 2.282 9.393 11.570 -1.2940 0.0158 -2.0024 7745TIP3 OH294133 11.223 3.843 5.974 0.4158 -0.1612 -0.5404 7745TIP3 H194134 11.210 3.748 5.968 0.0431 -0.1175 -0.3991 7745TIP3 H294135 11.261 3.856 6.060 -1.2593 0.0075 0.2023 7746TIP3 OH294136 4.874 4.397 12.855 -0.0599 0.0839 -0.6109 7746TIP3 H194137 4.801 4.445 12.816 0.6214 0.9979 -0.8059 7746TIP3 H294138 4.930 4.466 12.893 0.6184 -0.6052 -0.3343 7747TIP3 OH294139 6.609 4.705 4.542 0.0286 -0.2350 -1.0266 7747TIP3 H194140 6.575 4.689 4.454 -0.5741 -1.2133 -0.6300 7747TIP3 H294141 6.657 4.625 4.564 0.4541 0.1308 -0.5945 7748TIP3 OH294142 6.648 3.910 3.624 0.4231 0.0031 0.1144 7748TIP3 H194143 6.595 3.989 3.634 0.2966 -0.1414 0.6426 7748TIP3 H294144 6.639 3.886 3.532 0.1727 0.4037 0.0335 7749TIP3 OH294145 1.631 1.157 14.127 -0.1153 -0.4450 0.0550 7749TIP3 H194146 1.618 1.249 14.103 1.8226 -0.9287 -3.4722 7749TIP3 H294147 1.696 1.160 14.197 -3.3490 0.8953 3.3545 7750TIP3 OH294148 1.138 5.780 2.270 -0.0875 -0.2877 -0.3736 7750TIP3 H194149 1.178 5.735 2.196 -0.9670 0.0671 -1.0816 7750TIP3 H294150 1.118 5.868 2.237 0.2250 0.1317 0.5235 7751TIP3 OH294151 10.764 3.809 14.246 0.4447 0.3488 -0.6045 7751TIP3 H194152 10.858 3.792 14.243 0.0516 -2.2955 -0.4240 7751TIP3 H294153 10.736 3.808 14.154 0.3018 -1.1436 -0.5735 7752TIP3 OH294154 6.844 5.939 3.729 -0.0042 0.4324 0.4613 7752TIP3 H194155 6.920 5.925 3.785 0.5357 -1.5178 -0.6541 7752TIP3 H294156 6.871 6.009 3.669 1.0306 -0.3518 -0.0335 7753TIP3 OH294157 9.178 8.609 4.024 -0.1630 -0.0682 0.4738 7753TIP3 H194158 9.255 8.665 4.032 -1.6136 1.8698 1.6108 7753TIP3 H294159 9.214 8.520 4.022 2.1537 0.8113 -0.2601 7754TIP3 OH294160 8.039 3.989 5.039 0.3685 0.0250 0.6658 7754TIP3 H194161 7.956 3.951 5.067 0.0279 0.3473 0.1190 7754TIP3 H294162 8.104 3.921 5.055 -0.0249 -0.2811 0.9653 7755TIP3 OH294163 5.652 8.744 15.277 -0.6636 -0.4026 0.0654 7755TIP3 H194164 5.559 8.727 15.262 -0.2534 -0.9494 -2.1903 7755TIP3 H294165 5.665 8.834 15.246 -0.1010 -0.9934 -1.4970 7756TIP3 OH294166 11.155 3.228 1.464 0.2355 -0.0114 -0.5412 7756TIP3 H194167 11.188 3.317 1.478 -0.7552 0.3138 -0.1620 7756TIP3 H294168 11.176 3.182 1.545 0.0459 0.1101 -0.4209 7757TIP3 OH294169 10.864 10.686 0.284 0.2310 -0.5749 -0.2451 7757TIP3 H194170 10.858 10.677 0.189 0.7267 -0.7364 -0.2629 7757TIP3 H294171 10.776 10.667 0.315 -0.4623 1.4244 -0.8105 7758TIP3 OH294172 5.222 7.771 11.662 0.0248 -0.3783 -0.1001 7758TIP3 H194173 5.181 7.701 11.712 1.9768 -2.4844 -1.2526 7758TIP3 H294174 5.313 7.771 11.691 0.0638 1.7754 -0.0799 7759TIP3 OH294175 1.832 5.067 10.813 0.1282 0.5487 0.2625 7759TIP3 H194176 1.843 5.132 10.744 0.7082 0.5589 0.3613 7759TIP3 H294177 1.800 4.989 10.768 0.1997 0.6533 0.0299 7760TIP3 OH294178 2.870 6.845 11.293 0.0754 -0.2611 -0.5843 7760TIP3 H194179 2.802 6.785 11.324 -0.5644 1.2278 1.0894 7760TIP3 H294180 2.825 6.904 11.233 -0.5672 1.6012 1.5739 7761TIP3 OH294181 6.458 10.043 14.785 0.2242 -0.2253 0.0954 7761TIP3 H194182 6.459 10.082 14.698 0.0990 -0.6545 -0.1039 7761TIP3 H294183 6.427 10.113 14.843 1.3536 0.3926 -0.0305 7762TIP3 OH294184 6.662 5.261 10.807 -0.0737 0.3994 -0.2306 7762TIP3 H194185 6.720 5.288 10.736 0.1083 0.1362 -0.1832 7762TIP3 H294186 6.717 5.209 10.865 -0.3324 0.2282 -0.1347 7763TIP3 OH294187 3.795 0.688 4.781 0.0258 0.2005 -0.1639 7763TIP3 H194188 3.814 0.609 4.731 0.2611 1.0288 -1.4431 7763TIP3 H294189 3.813 0.760 4.720 1.3051 1.3050 1.4189 7764TIP3 OH294190 5.870 8.838 13.913 0.0940 -0.0750 -0.4918 7764TIP3 H194191 5.914 8.753 13.908 -1.8368 -1.3699 2.3417 7764TIP3 H294192 5.939 8.899 13.938 0.7758 -1.6728 1.8789 7765TIP3 OH294193 6.597 3.178 11.527 0.0282 -0.6285 0.0902 7765TIP3 H194194 6.545 3.228 11.464 0.7362 1.0663 0.7823 7765TIP3 H294195 6.688 3.202 11.507 0.3061 -0.7100 1.2015 7766TIP3 OH294196 7.933 9.981 3.209 0.3035 0.4833 -0.3346 7766TIP3 H194197 7.987 10.060 3.207 -0.1449 0.7770 -1.3254 7766TIP3 H294198 7.882 9.984 3.128 -2.3293 0.9788 1.2343 7767TIP3 OH294199 1.385 8.078 4.222 -0.4733 0.4299 -0.2117 7767TIP3 H194200 1.444 8.023 4.275 -1.4687 -1.0971 -0.6274 7767TIP3 H294201 1.311 8.096 4.281 0.8141 3.2612 0.6866 7768TIP3 OH294202 4.675 6.453 11.153 -0.0387 -0.0648 -0.1891 7768TIP3 H194203 4.671 6.358 11.146 -0.3421 -0.0051 -0.8622 7768TIP3 H294204 4.683 6.470 11.247 -2.0742 -0.6853 0.1248 7769TIP3 OH294205 4.377 3.202 12.966 0.5561 -0.5661 0.5128 7769TIP3 H194206 4.283 3.191 12.950 0.7367 -1.1218 -0.1832 7769TIP3 H294207 4.382 3.275 13.028 -0.3674 -0.9452 1.0473 7770TIP3 OH294208 6.568 9.674 10.255 0.5116 -0.0131 -0.3752 7770TIP3 H194209 6.606 9.602 10.305 -0.1852 0.7873 1.3786 7770TIP3 H294210 6.591 9.654 10.164 2.4638 -1.1377 0.2978 7771TIP3 OH294211 1.158 8.330 12.232 -0.6858 -0.4411 -0.1302 7771TIP3 H194212 1.075 8.378 12.239 -0.4883 0.0698 -1.0680 7771TIP3 H294213 1.224 8.399 12.225 -0.0277 -0.8182 1.8089 7772TIP3 OH294214 6.613 0.310 1.444 0.5126 -0.0196 -0.1405 7772TIP3 H194215 6.671 0.356 1.504 -1.1730 1.2559 0.6093 7772TIP3 H294216 6.600 0.372 1.372 -0.9658 0.3049 0.3729 7773TIP3 OH294217 0.052 12.087 5.049 0.2909 -0.1550 -0.4548 7773TIP3 H194218 0.104 12.084 5.129 0.6596 1.5181 -0.5824 7773TIP3 H294219 0.103 0.019 4.989 -0.4077 -0.6310 -1.5328 7774TIP3 OH294220 5.872 7.197 10.526 0.4799 0.3377 0.3648 7774TIP3 H194221 5.965 7.205 10.544 0.2457 1.7579 1.0981 7774TIP3 H294222 5.830 7.207 10.612 -0.3585 -0.2631 0.0429 7775TIP3 OH294223 5.810 10.173 3.730 0.5050 0.6968 -0.0163 7775TIP3 H194224 5.891 10.131 3.701 0.1430 1.0152 -1.5449 7775TIP3 H294225 5.766 10.105 3.782 0.6753 -0.2919 -1.1106 7776TIP3 OH294226 7.862 11.109 5.457 0.1739 0.4159 0.0917 7776TIP3 H194227 7.866 11.125 5.363 -1.6213 1.6314 0.1903 7776TIP3 H294228 7.954 11.110 5.485 0.9032 -1.9116 -1.9028 7777TIP3 OH294229 10.339 2.451 0.646 -0.0341 0.0392 -0.8150 7777TIP3 H194230 10.335 2.477 0.738 0.9154 -0.0732 -0.7279 7777TIP3 H294231 10.417 2.395 0.641 -0.2601 -0.2144 -1.6259 7778TIP3 OH294232 8.739 9.094 4.500 0.7057 -0.5775 -0.2660 7778TIP3 H194233 8.772 9.182 4.520 0.2054 -0.5725 0.5819 7778TIP3 H294234 8.650 9.109 4.468 1.0340 -0.6946 -1.2815 7779TIP3 OH294235 11.546 10.668 4.776 -0.3475 -0.0837 -0.1251 7779TIP3 H194236 11.466 10.616 4.764 -0.5972 0.3982 -0.5504 7779TIP3 H294237 11.515 10.752 4.810 -0.0797 0.3234 -0.8830 7780TIP3 OH294238 2.687 2.843 3.282 -0.3714 -0.5953 0.4510 7780TIP3 H194239 2.645 2.839 3.196 -0.5040 0.3339 0.4630 7780TIP3 H294240 2.615 2.858 3.343 -0.1437 -0.0608 0.5897 7781TIP3 OH294241 2.631 6.031 0.144 0.2649 -0.6158 -0.1025 7781TIP3 H194242 2.547 5.985 0.150 -1.0100 1.1757 -2.2335 7781TIP3 H294243 2.682 5.998 0.218 -1.9233 -2.5290 0.6997 7782TIP3 OH294244 7.961 8.234 10.799 0.0604 0.4514 -0.1031 7782TIP3 H194245 7.930 8.308 10.851 -0.9883 -0.2971 0.3837 7782TIP3 H294246 8.004 8.274 10.723 -0.9326 1.5674 -0.1118 7783TIP3 OH294247 0.108 2.359 1.320 -0.2741 0.0040 0.4418 7783TIP3 H194248 0.104 2.279 1.372 -2.6473 0.0533 0.4509 7783TIP3 H294249 0.074 2.334 1.234 1.1285 0.5168 -0.2851 7784TIP3 OH294250 1.193 8.605 13.946 -0.1254 0.1698 -0.6638 7784TIP3 H194251 1.101 8.606 13.919 -0.1084 -0.1902 -0.7443 7784TIP3 H294252 1.211 8.512 13.965 0.2741 0.2115 -0.8396 7785TIP3 OH294253 11.887 9.314 13.995 -0.1069 0.2102 0.2940 7785TIP3 H194254 11.935 9.308 13.912 0.4903 -1.8457 0.7309 7785TIP3 H294255 11.795 9.318 13.969 0.1677 2.6909 -0.5101 7786TIP3 OH294256 10.071 5.531 14.560 0.5879 0.2241 0.1943 7786TIP3 H194257 10.054 5.438 14.550 0.6978 0.1714 0.4623 7786TIP3 H294258 9.984 5.571 14.568 0.5409 0.1437 0.0809 7787TIP3 OH294259 3.235 4.211 2.534 -0.1759 0.0747 0.1435 7787TIP3 H194260 3.210 4.302 2.517 1.2961 0.3267 -0.8149 7787TIP3 H294261 3.197 4.162 2.462 0.0898 0.1252 -0.0341 7788TIP3 OH294262 10.538 4.828 4.581 -0.7679 -0.0904 0.6477 7788TIP3 H194263 10.557 4.752 4.635 0.5320 0.3359 0.8151 7788TIP3 H294264 10.563 4.802 4.492 0.3332 0.3465 0.8107 7789TIP3 OH294265 9.179 7.341 1.655 -0.0461 0.1340 -0.6659 7789TIP3 H194266 9.179 7.360 1.561 1.3854 1.0464 -0.5115 7789TIP3 H294267 9.116 7.403 1.691 0.9750 1.2825 -0.7871 7790TIP3 OH294268 4.225 11.762 1.106 0.3306 0.1622 -0.2020 7790TIP3 H194269 4.220 11.669 1.128 2.0613 0.3783 1.3564 7790TIP3 H294270 4.275 11.764 1.025 0.2291 -0.2726 -0.2805 7791TIP3 OH294271 3.282 7.017 1.420 -0.3893 -0.1575 0.4142 7791TIP3 H194272 3.342 6.944 1.405 -0.4861 -0.2400 0.4248 7791TIP3 H294273 3.195 6.979 1.407 -0.3975 0.3593 -1.4043 7792TIP3 OH294274 7.182 11.687 14.947 -0.3253 -0.5855 0.7399 7792TIP3 H194275 7.222 11.766 14.912 1.1275 -1.8017 -0.4828 7792TIP3 H294276 7.097 11.716 14.980 -0.0932 1.3554 -0.2191 7793TIP3 OH294277 3.597 6.563 12.002 -0.2941 0.7168 0.2097 7793TIP3 H194278 3.547 6.636 11.966 0.1162 0.4624 -0.9065 7793TIP3 H294279 3.584 6.492 11.940 1.3754 0.6155 -0.0619 7794TIP3 OH294280 9.773 3.699 12.605 -0.0038 -0.2189 -0.3202 7794TIP3 H194281 9.807 3.786 12.585 3.4382 -1.5431 -0.9348 7794TIP3 H294282 9.833 3.665 12.672 -1.7060 -1.8713 0.4646 7795TIP3 OH294283 0.497 1.191 4.916 -0.1050 -0.5440 0.1318 7795TIP3 H194284 0.487 1.223 4.827 -0.6856 0.2623 0.4766 7795TIP3 H294285 0.589 1.163 4.921 0.7338 1.9941 0.0827 7796TIP3 OH294286 11.904 5.726 3.502 -0.6430 0.6075 0.0565 7796TIP3 H194287 11.818 5.717 3.460 -0.2643 -0.8676 -0.4387 7796TIP3 H294288 11.903 5.661 3.572 0.2135 0.2999 -0.2112 7797TIP3 OH294289 11.360 8.069 15.071 -0.0232 -0.0340 0.0046 7797TIP3 H194290 11.271 8.083 15.104 0.6268 0.8837 1.4889 7797TIP3 H294291 11.373 8.136 15.005 -1.0099 -1.2823 -1.5222 7798TIP3 OH294292 3.747 1.763 0.736 -0.2738 -0.3780 0.7314 7798TIP3 H194293 3.749 1.667 0.745 -1.6970 -0.6763 -1.3544 7798TIP3 H294294 3.694 1.792 0.810 -0.0550 -1.2176 1.2377 7799TIP3 OH294295 11.558 9.407 13.333 -0.4070 -0.6268 0.1884 7799TIP3 H194296 11.620 9.465 13.378 -0.5671 -0.6605 0.4540 7799TIP3 H294297 11.612 9.354 13.275 -0.0370 -1.5211 1.3261 7800TIP3 OH294298 10.098 2.905 14.448 0.2375 -0.1234 -0.3111 7800TIP3 H194299 10.101 2.855 14.366 1.1363 2.3129 -1.8929 7800TIP3 H294300 10.152 2.855 14.509 2.0268 -0.5759 -2.1477 7801TIP3 OH294301 3.182 5.602 1.059 0.2808 -0.3959 0.1127 7801TIP3 H194302 3.210 5.686 1.095 2.8091 -0.0533 -2.3687 7801TIP3 H294303 3.094 5.619 1.025 -0.6349 0.2358 2.5274 7802TIP3 OH294304 5.748 3.660 10.761 -0.9949 -1.1796 -0.0967 7802TIP3 H194305 5.826 3.615 10.794 -0.0342 -0.1293 -0.8647 7802TIP3 H294306 5.754 3.748 10.797 -0.7358 -0.4739 -1.7997 7803TIP3 OH294307 9.631 9.154 0.962 0.3677 -0.0739 -0.2171 7803TIP3 H194308 9.628 9.234 0.911 1.5362 -0.5508 -1.0864 7803TIP3 H294309 9.562 9.164 1.028 0.2326 1.4490 -0.5650 7804TIP3 OH294310 10.291 5.952 10.293 0.4902 -0.5106 0.3725 7804TIP3 H194311 10.283 5.900 10.372 -0.5791 -0.1539 0.5082 7804TIP3 H294312 10.283 5.889 10.221 -0.8389 -0.5500 0.5347 7805TIP3 OH294313 1.500 4.155 12.439 -0.0423 0.5947 0.0277 7805TIP3 H194314 1.554 4.085 12.401 1.0960 2.1645 -1.4016 7805TIP3 H294315 1.418 4.112 12.462 0.2104 -0.9999 -1.7981 7806TIP3 OH294316 1.178 1.340 2.364 0.3366 -0.5419 -0.3714 7806TIP3 H194317 1.249 1.277 2.354 -0.7501 -1.8984 -0.0258 7806TIP3 H294318 1.178 1.361 2.458 0.3670 -0.4342 -0.3954 7807TIP3 OH294319 4.691 7.016 13.096 0.6644 -0.2584 0.1460 7807TIP3 H194320 4.705 6.948 13.162 0.2861 -0.7056 -0.2248 7807TIP3 H294321 4.624 6.980 13.039 1.7038 -0.3196 -1.0839 7808TIP3 OH294322 10.063 0.965 4.308 -0.3890 -0.3022 0.0643 7808TIP3 H194323 10.056 1.061 4.307 1.8617 -0.0772 -0.0305 7808TIP3 H294324 9.983 0.935 4.265 -1.7869 1.4633 1.2604 7809TIP3 OH294325 8.042 9.779 14.558 -0.0884 -0.1484 -0.4129 7809TIP3 H194326 7.984 9.849 14.528 0.8326 -0.2246 -2.5794 7809TIP3 H294327 8.095 9.820 14.626 -0.3052 0.9538 -0.8826 7810TIP3 OH294328 1.148 5.150 4.643 0.1978 -0.2695 -0.2994 7810TIP3 H194329 1.108 5.088 4.582 0.3401 0.3144 -1.0098 7810TIP3 H294330 1.182 5.220 4.587 2.2091 -0.7295 0.2634 7811TIP3 OH294331 0.141 5.225 3.367 -0.4538 -0.4248 -0.0205 7811TIP3 H194332 0.113 5.167 3.438 1.6632 -2.8888 -1.0207 7811TIP3 H294333 0.105 5.185 3.288 -0.8405 0.9587 -0.5669 7812TIP3 OH294334 10.601 9.495 1.725 -0.0715 -0.0909 -0.4788 7812TIP3 H194335 10.678 9.467 1.774 0.1070 2.0987 0.6400 7812TIP3 H294336 10.544 9.535 1.790 -1.1154 0.3917 -1.6338 7813TIP3 OH294337 7.510 5.602 4.885 0.3991 0.1989 -0.8924 7813TIP3 H194338 7.595 5.583 4.925 0.4259 -1.1911 -1.5669 7813TIP3 H294339 7.489 5.690 4.916 0.7353 -0.5165 1.6094 7814TIP3 OH294340 6.309 2.780 4.962 0.0021 -0.1278 0.1059 7814TIP3 H194341 6.281 2.871 4.953 0.7134 0.1596 0.6302 7814TIP3 H294342 6.405 2.785 4.956 0.0099 -0.9284 -0.5431 7815TIP3 OH294343 4.956 9.553 11.068 0.0498 0.0492 -0.2698 7815TIP3 H194344 4.941 9.508 11.151 2.5282 1.2937 0.9807 7815TIP3 H294345 4.884 9.616 11.062 -0.1492 -0.0238 1.0032 7816TIP3 OH294346 1.017 0.861 15.219 0.6918 -0.3797 -0.2038 7816TIP3 H194347 1.054 0.799 15.156 2.2252 -0.7428 0.9976 7816TIP3 H294348 0.931 0.882 15.184 -0.1686 -3.6838 -0.3561 7817TIP3 OH294349 3.938 8.145 12.965 0.3229 -0.0533 0.4072 7817TIP3 H194350 3.858 8.111 13.006 0.1540 0.6263 0.6484 7817TIP3 H294351 4.009 8.110 13.019 0.1382 0.1647 0.7962 7818TIP3 OH294352 9.573 3.485 0.822 -0.4667 0.9550 0.3295 7818TIP3 H194353 9.514 3.441 0.761 -0.5168 1.3078 0.1181 7818TIP3 H294354 9.538 3.464 0.908 0.6362 -1.0404 0.3505 7819TIP3 OH294355 5.145 0.714 11.939 1.0059 -0.1755 -0.2054 7819TIP3 H194356 5.164 0.808 11.932 0.3967 -0.1079 -1.1458 7819TIP3 H294357 5.127 0.687 11.849 -2.5979 -0.3607 0.4417 7820TIP3 OH294358 9.226 1.424 15.439 0.1290 -0.7652 -0.0034 7820TIP3 H194359 9.159 1.452 0.040 -0.0075 -0.6773 -0.1869 7820TIP3 H294360 9.267 1.348 0.018 1.6059 0.6274 1.2617 7821TIP3 OH294361 6.693 4.407 2.668 0.2040 -0.3178 0.0852 7821TIP3 H194362 6.751 4.483 2.676 -1.5240 0.9515 1.0758 7821TIP3 H294363 6.609 4.444 2.641 -1.1194 -1.6663 2.1488 7822TIP3 OH294364 5.225 3.154 2.412 0.3912 0.1286 0.5589 7822TIP3 H194365 5.313 3.142 2.377 0.0336 0.3180 -0.4248 7822TIP3 H294366 5.185 3.067 2.408 0.6384 -0.0263 1.3196 7823TIP3 OH294367 11.765 5.198 9.825 0.1457 -0.3797 0.0052 7823TIP3 H194368 11.818 5.261 9.875 -0.2063 -0.3768 0.3774 7823TIP3 H294369 11.720 5.252 9.760 -2.3023 0.2307 2.0430 7824TIP3 OH294370 6.762 4.473 4.596 0.3176 -0.6539 0.0635 7824TIP3 H194371 6.793 4.405 4.654 1.8383 0.3226 0.4511 7824TIP3 H294372 6.720 4.426 4.524 0.4540 -1.9481 0.8036 7825TIP3 OH294373 1.667 2.205 12.118 0.2134 -0.8195 -0.5738 7825TIP3 H194374 1.643 2.234 12.206 -0.5017 -0.5900 -0.8373 7825TIP3 H294375 1.611 2.128 12.103 0.0250 -0.6009 -0.9879 7826TIP3 OH294376 7.835 2.844 11.547 0.0872 0.0385 0.3112 7826TIP3 H194377 7.806 2.901 11.618 1.1709 -0.6229 1.3199 7826TIP3 H294378 7.874 2.769 11.591 -1.5157 -1.6219 -0.9879 7827TIP3 OH294379 3.660 10.719 10.442 0.1810 -0.4112 -0.4521 7827TIP3 H194380 3.700 10.799 10.477 -1.9606 -0.2359 1.9433 7827TIP3 H294381 3.604 10.749 10.371 -0.4463 0.2508 0.2983 7828TIP3 OH294382 11.748 6.269 1.989 -0.1498 -0.0208 0.0495 7828TIP3 H194383 11.706 6.302 1.910 -1.1187 -0.8564 0.1832 7828TIP3 H294384 11.686 6.289 2.059 -1.1694 -2.6581 0.0472 7829TIP3 OH294385 7.797 5.931 12.719 -0.4236 0.0001 0.4829 7829TIP3 H194386 7.732 5.997 12.696 0.8891 1.2266 0.1505 7829TIP3 H294387 7.879 5.964 12.683 0.3217 -1.7203 0.4935 7830TIP3 OH294388 12.076 1.224 12.080 0.5554 -0.3332 -0.1712 7830TIP3 H194389 0.038 1.244 12.042 1.3181 0.4448 1.8156 7830TIP3 H294390 12.046 1.307 12.118 -0.7217 -0.7837 -0.1371 7831TIP3 OH294391 1.139 11.922 2.480 0.7886 -0.2818 0.1636 7831TIP3 H194392 1.050 11.929 2.515 1.5182 3.8038 1.7536 7831TIP3 H294393 1.184 11.863 2.540 -0.1315 -0.0523 1.1109 7832TIP3 OH294394 7.503 1.001 9.330 -0.1770 -0.3843 0.3398 7832TIP3 H194395 7.496 0.918 9.377 -1.8716 0.6527 2.0438 7832TIP3 H294396 7.574 1.048 9.374 1.1239 -1.0604 -0.9433 7833TIP3 OH294397 9.740 9.463 2.851 0.6118 -0.2633 -0.4157 7833TIP3 H194398 9.784 9.547 2.866 -1.2364 0.7170 -0.1381 7833TIP3 H294399 9.764 9.410 2.927 1.6719 0.0652 -0.5071 7834TIP3 OH294400 2.564 11.501 5.462 -0.3419 -0.2435 0.0996 7834TIP3 H194401 2.531 11.532 5.378 -1.0099 0.0331 0.4609 7834TIP3 H294402 2.532 11.565 5.526 0.9881 0.1134 0.4545 7835TIP3 OH294403 10.347 8.855 13.475 0.0034 -0.0721 -0.0983 7835TIP3 H194404 10.391 8.937 13.452 0.8096 -0.3123 0.5632 7835TIP3 H294405 10.380 8.834 13.562 -0.0962 -1.1707 -0.3227 7836TIP3 OH294406 9.038 10.121 3.624 -0.6904 0.1079 0.5588 7836TIP3 H194407 9.060 10.075 3.705 -3.1680 0.8815 1.7919 7836TIP3 H294408 8.962 10.174 3.648 -0.1730 2.0205 -1.7576 7837TIP3 OH294409 2.773 2.687 11.949 0.0979 0.5164 0.2442 7837TIP3 H194410 2.747 2.615 12.005 0.5342 1.3020 1.5084 7837TIP3 H294411 2.712 2.758 11.970 0.0178 0.6997 -0.5661 7838TIP3 OH294412 0.333 4.966 3.269 0.3608 -0.5388 0.5533 7838TIP3 H194413 0.369 4.925 3.347 0.1865 2.6634 2.4961 7838TIP3 H294414 0.407 4.974 3.209 0.5729 -2.7236 0.4729 7839TIP3 OH294415 0.727 10.795 14.258 -0.4604 0.4896 0.1246 7839TIP3 H194416 0.690 10.770 14.342 -1.7998 1.7596 -0.0593 7839TIP3 H294417 0.712 10.720 14.201 -0.6701 0.1102 0.6784 7840TIP3 OH294418 0.495 9.666 12.293 -0.2297 0.2301 0.2762 7840TIP3 H194419 0.428 9.702 12.235 -0.2674 2.3268 1.5263 7840TIP3 H294420 0.476 9.572 12.298 -1.4830 0.3710 -1.4087 7841TIP3 OH294421 6.694 2.338 14.593 0.3406 0.6249 0.0031 7841TIP3 H194422 6.691 2.323 14.498 0.2181 -0.5714 0.1757 7841TIP3 H294423 6.614 2.299 14.626 0.8176 0.2026 0.6947 7842TIP3 OH294424 1.175 11.973 2.883 0.0980 0.6479 0.1805 7842TIP3 H194425 1.204 11.884 2.862 0.4038 1.0863 -1.4295 7842TIP3 H294426 1.125 11.964 2.963 1.9570 -0.6446 1.2782 7843TIP3 OH294427 7.921 0.560 15.168 -0.4232 -0.2749 0.0169 7843TIP3 H194428 7.833 0.586 15.139 0.0700 1.1814 -0.2508 7843TIP3 H294429 7.905 0.497 15.238 -1.7127 1.0116 0.9414 7844TIP3 OH294430 7.404 9.293 15.194 0.3355 0.5240 -0.5334 7844TIP3 H194431 7.316 9.262 15.213 -0.2824 2.5249 0.1429 7844TIP3 H294432 7.445 9.302 15.280 0.9808 0.2329 -0.8029 7845TIP3 OH294433 2.031 2.287 14.628 0.6840 0.2204 0.0701 7845TIP3 H194434 1.960 2.269 14.689 1.4874 -1.9084 0.4875 7845TIP3 H294435 2.099 2.223 14.651 3.1424 2.7258 0.2769 7846TIP3 OH294436 4.239 10.770 15.091 0.4452 0.3243 0.2972 7846TIP3 H194437 4.248 10.743 15.183 1.2794 2.7032 1.0090 7846TIP3 H294438 4.153 10.811 15.088 1.3555 2.3929 0.7065 7847TIP3 OH294439 9.525 9.441 3.714 0.3517 -0.4383 -0.0553 7847TIP3 H194440 9.455 9.384 3.747 0.1864 1.4151 3.2187 7847TIP3 H294441 9.602 9.384 3.711 -0.5559 -1.6931 -0.4212 7848TIP3 OH294442 0.919 11.825 4.578 0.6284 0.5065 -0.2066 7848TIP3 H194443 0.875 11.799 4.659 -0.3473 0.7873 -0.6404 7848TIP3 H294444 0.849 11.834 4.514 1.3478 0.7032 -0.9820 7849TIP3 OH294445 2.279 8.581 13.335 -0.0789 0.0336 -0.8736 7849TIP3 H194446 2.353 8.626 13.376 -1.7828 -0.3731 3.0603 7849TIP3 H294447 2.286 8.490 13.365 -2.4668 0.1402 0.2159 7850TIP3 OH294448 7.954 7.921 10.698 -0.0252 -0.3083 0.0867 7850TIP3 H194449 7.991 7.968 10.773 2.6351 0.5492 -1.6179 7850TIP3 H294450 7.859 7.923 10.713 0.1661 2.7167 1.7809 7851TIP3 OH294451 1.979 7.442 10.747 -0.3227 -0.9197 0.1816 7851TIP3 H194452 1.993 7.348 10.741 0.1258 -0.7871 -1.1958 7851TIP3 H294453 1.895 7.451 10.791 -0.4299 -1.9664 0.2083 7852TIP3 OH294454 11.893 7.074 10.340 -0.3190 -0.2286 0.0462 7852TIP3 H194455 11.956 7.135 10.301 0.9565 -1.0884 0.7003 7852TIP3 H294456 11.828 7.130 10.383 0.4305 0.6709 0.0283 7853TIP3 OH294457 2.848 10.613 4.303 -0.0455 0.5124 0.0791 7853TIP3 H194458 2.811 10.569 4.226 -1.8563 2.8987 -0.5316 7853TIP3 H294459 2.930 10.652 4.272 -0.5605 1.1151 -0.5539 7854TIP3 OH294460 11.025 2.989 13.306 0.0276 -0.0150 0.1608 7854TIP3 H194461 11.062 2.984 13.394 -1.0839 -0.8347 0.5939 7854TIP3 H294462 11.058 3.073 13.272 -0.1101 0.6709 1.6179 7855TIP3 OH294463 6.294 2.803 3.023 0.2108 0.4646 1.0622 7855TIP3 H194464 6.314 2.882 3.073 0.3051 0.1364 1.5486 7855TIP3 H294465 6.201 2.786 3.042 0.4391 -0.0825 1.7320 7856TIP3 OH294466 4.233 10.651 3.448 0.5159 -0.6536 0.1794 7856TIP3 H194467 4.178 10.596 3.393 0.0686 -0.7917 0.7498 7856TIP3 H294468 4.233 10.736 3.405 -2.7701 0.3020 1.7673 7857TIP3 OH294469 1.460 3.636 5.746 0.2029 0.3901 0.1224 7857TIP3 H194470 1.483 3.729 5.750 -2.2235 1.2147 -2.1593 7857TIP3 H294471 1.430 3.616 5.835 -2.1577 2.7455 0.0006 7858TIP3 OH294472 1.709 1.896 3.573 -0.3186 -0.2104 -0.0411 7858TIP3 H194473 1.681 1.986 3.591 -0.0862 0.0997 -1.1275 7858TIP3 H294474 1.769 1.874 3.644 -0.3763 0.4950 0.2309 7859TIP3 OH294475 3.375 8.683 3.580 -0.2204 -0.7956 0.0070 7859TIP3 H194476 3.363 8.769 3.620 -2.5227 -0.5262 -1.0825 7859TIP3 H294477 3.417 8.630 3.648 2.6176 1.4982 0.2312 7860TIP3 OH294478 1.293 3.632 13.118 -0.1437 0.3267 0.8633 7860TIP3 H194479 1.315 3.538 13.121 -0.1155 0.2642 -0.6153 7860TIP3 H294480 1.198 3.635 13.125 -0.2256 0.1100 -0.0316 7861TIP3 OH294481 11.907 0.510 15.433 -0.3623 0.3102 -0.0735 7861TIP3 H194482 11.870 0.568 0.039 -2.6491 -0.7278 -0.3099 7861TIP3 H294483 11.890 0.422 0.006 1.4074 -0.2599 -0.5492 7862TIP3 OH294484 6.065 1.510 8.388 -0.4258 -0.9157 -0.3417 7862TIP3 H194485 6.148 1.514 8.436 -0.8668 0.0114 0.3739 7862TIP3 H294486 6.049 1.600 8.361 -0.5697 -1.3065 -1.6062 7863TIP3 OH294487 0.866 0.860 1.316 -0.0799 -0.0503 0.2853 7863TIP3 H194488 0.843 0.880 1.226 -1.5050 0.0962 0.6680 7863TIP3 H294489 0.803 0.908 1.369 0.6995 -0.1760 1.3690 7864TIP3 OH294490 10.864 4.541 15.226 -0.5044 0.3484 -0.4575 7864TIP3 H194491 10.776 4.551 15.190 -1.9362 -0.1574 2.5844 7864TIP3 H294492 10.861 4.587 15.310 0.8179 -3.0540 1.6291 7865TIP3 OH294493 8.628 0.137 11.802 0.3098 -0.2425 -0.4399 7865TIP3 H194494 8.719 0.122 11.777 -0.0604 -0.3690 -1.8099 7865TIP3 H294495 8.622 0.232 11.813 0.7518 -0.2944 0.3342 7866TIP3 OH294496 8.678 4.627 12.781 -0.1307 0.1157 -0.3116 7866TIP3 H194497 8.665 4.533 12.794 -1.0582 0.3905 0.8735 7866TIP3 H294498 8.708 4.634 12.690 1.6585 -1.4617 0.0892 7867TIP3 OH294499 0.484 4.616 13.260 0.2267 -0.3094 -0.0710 7867TIP3 H194500 0.494 4.654 13.347 0.9052 -2.6730 0.9681 7867TIP3 H294501 0.538 4.671 13.203 2.9466 -0.9455 1.7481 7868TIP3 OH294502 0.111 9.387 11.726 -0.4101 -0.0656 -0.2229 7868TIP3 H194503 0.114 9.450 11.798 -2.5451 -1.5733 1.3117 7868TIP3 H294504 0.101 9.441 11.648 0.0306 1.5630 0.7794 7869TIP3 OH294505 10.699 4.692 11.167 0.1041 0.0359 -0.3001 7869TIP3 H194506 10.659 4.657 11.246 -1.4618 -1.8733 -1.8247 7869TIP3 H294507 10.724 4.782 11.190 -0.9740 -0.2162 2.1016 7870TIP3 OH294508 7.638 4.759 12.109 -0.2110 -0.0137 -0.1748 7870TIP3 H194509 7.655 4.671 12.143 0.6954 -0.2830 -1.2581 7870TIP3 H294510 7.663 4.754 12.016 1.5564 1.8212 0.1229 7871TIP3 OH294511 4.215 9.735 0.252 0.6713 -0.2846 0.1833 7871TIP3 H194512 4.266 9.813 0.274 -0.8785 0.3117 2.0082 7871TIP3 H294513 4.275 9.662 0.267 1.8773 0.4798 -0.6902 7872TIP3 OH294514 9.751 5.512 0.881 -0.5303 0.6038 0.2652 7872TIP3 H194515 9.694 5.512 0.957 -0.0653 -0.5373 0.6299 7872TIP3 H294516 9.799 5.429 0.886 -2.2423 -0.7154 -2.5895 7873TIP3 OH294517 5.237 0.399 3.596 0.6418 -0.1672 0.1393 7873TIP3 H194518 5.163 0.449 3.630 1.3829 0.1881 1.2915 7873TIP3 H294519 5.212 0.307 3.606 -0.8604 -0.1108 -2.2734 7874TIP3 OH294520 0.865 4.317 14.903 0.2250 0.0375 -0.5505 7874TIP3 H194521 0.932 4.255 14.930 0.4469 1.1426 1.6776 7874TIP3 H294522 0.887 4.338 14.812 1.9047 -0.8761 -0.3959 7875TIP3 OH294523 5.093 3.472 1.414 0.9126 0.0392 -0.0630 7875TIP3 H194524 5.042 3.417 1.355 -0.3191 2.3426 -1.3096 7875TIP3 H294525 5.050 3.463 1.499 1.2219 -1.4630 -0.0418 7876TIP3 OH294526 0.283 11.763 1.238 -0.7583 0.4904 0.4189 7876TIP3 H194527 0.274 11.858 1.244 -0.1755 0.5500 0.4295 7876TIP3 H294528 0.270 11.744 1.146 -1.5497 0.5015 0.5229 7877TIP3 OH294529 11.931 11.610 4.100 -0.4044 0.2891 -0.1368 7877TIP3 H194530 11.890 11.697 4.100 -0.1720 0.4023 -0.3596 7877TIP3 H294531 12.021 11.627 4.129 -0.3691 0.1200 -0.1495 7878TIP3 OH294532 4.288 8.725 15.086 0.0505 -0.2224 -0.3012 7878TIP3 H194533 4.310 8.781 15.160 1.0953 -0.0225 -0.7485 7878TIP3 H294534 4.371 8.711 15.040 -0.2077 -1.9749 -0.3185 7879TIP3 OH294535 6.281 7.083 12.677 -0.6002 0.5679 -0.2311 7879TIP3 H194536 6.348 7.070 12.743 -1.5007 0.3374 0.6687 7879TIP3 H294537 6.213 7.019 12.700 -0.2133 -0.7155 -2.3869 7880TIP3 OH294538 1.494 6.141 14.342 0.1264 -0.4509 -0.1640 7880TIP3 H194539 1.481 6.048 14.325 1.4673 -0.4510 -1.4279 7880TIP3 H294540 1.429 6.185 14.287 0.4480 -0.6179 -0.6838 7881TIP3 OH294541 5.312 11.947 11.844 0.1070 -0.2956 0.1915 7881TIP3 H194542 5.311 11.873 11.783 0.7602 -0.0733 -0.0958 7881TIP3 H294543 5.299 12.024 11.788 -1.2752 -0.2404 0.5708 7882TIP3 OH294544 5.297 5.971 1.384 -0.6924 -0.0936 0.1746 7882TIP3 H194545 5.235 5.899 1.386 -0.1627 -0.6310 -1.2043 7882TIP3 H294546 5.382 5.929 1.373 -0.0925 0.6450 1.7014 7883TIP3 OH294547 10.855 11.413 15.330 0.8649 -0.2112 -0.3490 7883TIP3 H194548 10.858 11.351 15.258 -0.9877 2.0417 -2.5660 7883TIP3 H294549 10.762 11.430 15.343 1.1540 -0.2720 2.4283 7884TIP3 OH294550 9.767 2.461 12.521 -0.3804 -0.4534 0.1535 7884TIP3 H194551 9.819 2.472 12.601 1.6467 -0.0358 -1.1557 7884TIP3 H294552 9.832 2.440 12.453 -1.7106 1.6811 -1.9100 7885TIP3 OH294553 6.701 2.794 11.620 -0.1044 -0.1160 0.2415 7885TIP3 H194554 6.681 2.730 11.688 1.5049 0.3546 1.1948 7885TIP3 H294555 6.779 2.759 11.577 1.6514 1.8102 1.6808 7886TIP3 OH294556 1.822 6.210 6.223 0.6749 0.1223 -0.4223 7886TIP3 H194557 1.807 6.118 6.247 1.0633 0.2235 0.2153 7886TIP3 H294558 1.844 6.206 6.130 3.0036 -0.7151 0.0701 7887TIP3 OH294559 5.366 10.635 14.409 -0.2548 -0.0391 -0.3282 7887TIP3 H194560 5.437 10.661 14.468 0.0245 -0.4028 -0.5007 7887TIP3 H294561 5.313 10.573 14.460 -0.2544 -0.0286 -0.3147 7888TIP3 OH294562 5.950 6.248 11.330 0.1276 -0.5605 -0.4547 7888TIP3 H194563 5.891 6.181 11.364 0.0738 -0.8060 -1.0275 7888TIP3 H294564 6.016 6.200 11.281 0.2327 -0.2119 -0.6613 7889TIP3 OH294565 9.800 3.736 10.600 -0.4102 0.2299 -0.2694 7889TIP3 H194566 9.753 3.763 10.521 -1.9002 0.6426 0.7095 7889TIP3 H294567 9.879 3.789 10.601 -1.2531 1.5322 -0.5612 7890TIP3 OH294568 8.645 9.759 10.974 -0.5302 -0.5935 0.3024 7890TIP3 H194569 8.631 9.766 11.069 -0.4322 1.2015 0.2211 7890TIP3 H294570 8.737 9.782 10.962 -1.0509 1.2960 -0.3832 7891TIP3 OH294571 0.984 10.915 5.236 -0.2336 -0.0665 0.4120 7891TIP3 H194572 0.960 10.917 5.144 -0.5048 -0.7408 0.4615 7891TIP3 H294573 0.946 10.995 5.272 -1.7801 -0.7056 0.3174 7892TIP3 OH294574 0.209 2.253 11.919 0.3079 0.0985 -0.1261 7892TIP3 H194575 0.160 2.174 11.944 -0.3007 0.1326 -1.1452 7892TIP3 H294576 0.291 2.247 11.968 1.1321 -2.1886 -1.5858 7893TIP3 OH294577 3.762 8.479 11.734 0.0729 0.2138 -0.0743 7893TIP3 H194578 3.794 8.562 11.697 -0.8748 0.7804 0.3291 7893TIP3 H294579 3.759 8.494 11.828 0.0056 -0.3308 0.0146 7894TIP3 OH294580 11.116 8.013 3.661 0.2812 0.0582 -0.4880 7894TIP3 H194581 11.186 7.948 3.650 0.1697 -0.2608 0.5871 7894TIP3 H294582 11.155 8.081 3.716 -0.2977 -0.2304 0.3095 7895TIP3 OH294583 5.976 8.873 12.378 -0.3866 0.4028 0.5051 7895TIP3 H194584 5.913 8.914 12.319 -0.6413 -0.0498 0.4505 7895TIP3 H294585 5.927 8.800 12.417 -0.0340 0.3289 0.8097 7896TIP3 OH294586 0.451 2.289 14.702 -0.0524 -0.3293 0.5687 7896TIP3 H194587 0.486 2.370 14.664 0.4871 -0.6182 0.4363 7896TIP3 H294588 0.403 2.248 14.631 -1.9480 0.7702 1.1352 7897TIP3 OH294589 10.209 0.756 13.761 -0.5875 -0.4866 -0.4544 7897TIP3 H194590 10.143 0.812 13.802 0.8483 0.4483 0.6834 7897TIP3 H294591 10.206 0.674 13.811 1.3561 0.7452 1.8778 7898TIP3 OH294592 10.826 6.247 0.609 -0.2554 -0.2374 0.7591 7898TIP3 H194593 10.795 6.336 0.588 -1.8756 -0.6813 1.1245 7898TIP3 H294594 10.876 6.220 0.532 -1.1077 0.3965 -0.0385 7899TIP3 OH294595 11.483 5.149 4.844 -0.2184 -0.0244 0.3686 7899TIP3 H194596 11.431 5.078 4.807 -1.5571 0.9161 0.3535 7899TIP3 H294597 11.428 5.227 4.833 0.9817 0.9281 0.8569 7900TIP3 OH294598 6.132 0.366 9.822 -0.4822 -0.2765 -0.4534 7900TIP3 H194599 6.155 0.380 9.730 -0.2865 2.3594 -0.0671 7900TIP3 H294600 6.043 0.399 9.830 -0.8399 -1.3392 0.1343 7901TIP3 OH294601 11.332 5.098 5.805 0.3257 0.1238 -0.1611 7901TIP3 H194602 11.373 5.174 5.762 0.0214 0.3235 -0.1055 7901TIP3 H294603 11.317 5.127 5.895 -1.6348 0.7459 -0.6306 7902TIP3 OH294604 1.352 2.845 14.559 0.0855 0.6716 -0.1176 7902TIP3 H194605 1.418 2.851 14.629 0.7266 0.2936 -0.6686 7902TIP3 H294606 1.281 2.902 14.587 0.1682 0.2331 1.0190 7903TIP3 OH294607 3.260 3.408 2.303 -0.4198 -0.1489 0.0708 7903TIP3 H194608 3.224 3.330 2.261 -0.9081 0.2564 -0.2766 7903TIP3 H294609 3.351 3.411 2.275 -0.1305 -1.1062 0.8423 7904TIP3 OH294610 11.639 2.881 3.933 0.1636 0.4433 0.2013 7904TIP3 H194611 11.633 2.838 4.018 1.7076 -0.5332 -0.1331 7904TIP3 H294612 11.554 2.923 3.920 -0.1867 0.3882 2.0952 7905TIP3 OH294613 5.857 10.391 13.427 -0.4177 -0.2815 -0.0560 7905TIP3 H194614 5.940 10.352 13.453 -0.1208 1.0797 1.2115 7905TIP3 H294615 5.792 10.323 13.443 0.3301 -1.0498 -0.2004 7906TIP3 OH294616 6.600 9.593 13.619 0.2199 -0.2512 1.0180 7906TIP3 H194617 6.643 9.654 13.559 -0.4382 -0.9194 -0.1759 7906TIP3 H294618 6.592 9.641 13.701 0.2672 1.0355 0.2929 7907TIP3 OH294619 1.914 7.073 1.740 -0.5354 -0.7576 -0.2681 7907TIP3 H194620 1.842 7.024 1.701 -0.6465 -1.4047 0.7426 7907TIP3 H294621 1.987 7.011 1.744 0.2448 -0.0002 -1.6555 7908TIP3 OH294622 3.486 3.212 1.254 0.1499 -0.4836 0.1742 7908TIP3 H194623 3.406 3.241 1.210 0.2158 0.4111 0.6048 7908TIP3 H294624 3.552 3.275 1.227 0.8923 -1.6172 -0.7187 7909TIP3 OH294625 4.853 10.296 3.874 -0.8872 -0.0198 -0.1552 7909TIP3 H194626 4.826 10.328 3.960 0.1331 -1.2112 0.6330 7909TIP3 H294627 4.848 10.201 3.881 -1.1522 -0.1375 -1.5532 7910TIP3 OH294628 8.733 6.050 3.694 0.8310 0.1355 -0.4462 7910TIP3 H194629 8.653 6.017 3.654 1.1984 -2.7430 0.9550 7910TIP3 H294630 8.799 6.044 3.624 0.5890 -1.0221 -0.6031 7911TIP3 OH294631 2.833 6.978 15.138 -0.1321 0.4154 -0.8289 7911TIP3 H194632 2.810 7.047 15.076 -1.6187 0.9676 0.2853 7911TIP3 H294633 2.760 6.915 15.131 -1.6931 1.7215 2.0966 7912TIP3 OH294634 3.519 4.862 1.884 -0.2532 -0.5452 0.0620 7912TIP3 H194635 3.446 4.845 1.944 0.7864 -1.0480 1.2323 7912TIP3 H294636 3.553 4.775 1.863 0.6775 -0.2729 0.4073 7913TIP3 OH294637 11.303 6.797 3.494 0.3676 0.1366 -0.2446 7913TIP3 H194638 11.228 6.777 3.549 0.4894 1.5209 0.4773 7913TIP3 H294639 11.363 6.724 3.507 0.7880 0.8186 2.2209 7914TIP3 OH294640 0.531 5.855 1.043 0.6553 0.4085 0.2833 7914TIP3 H194641 0.625 5.865 1.060 0.8403 0.5612 -0.7694 7914TIP3 H294642 0.515 5.908 0.965 0.0968 -1.1754 -0.7271 7915TIP3 OH294643 1.934 1.945 12.964 -0.0677 0.8504 -0.6034 7915TIP3 H194644 1.900 1.860 12.934 1.8968 -0.0288 -0.4444 7915TIP3 H294645 1.887 1.962 13.045 0.3707 -0.6988 0.0017 7916TIP3 OH294646 4.434 0.517 0.536 0.8211 -0.3495 -0.0325 7916TIP3 H194647 4.382 0.560 0.604 1.0562 0.9715 -0.6506 7916TIP3 H294648 4.374 0.454 0.496 -0.1672 0.7714 -0.3804 7917TIP3 OH294649 4.220 2.372 0.691 0.1197 -0.0490 0.4391 7917TIP3 H194650 4.214 2.461 0.728 0.6430 -0.1660 0.8263 7917TIP3 H294651 4.286 2.380 0.622 -0.8725 0.1735 -0.5209 7918TIP3 OH294652 6.106 9.009 5.231 0.4932 0.0558 0.4410 7918TIP3 H194653 6.131 9.036 5.320 0.2975 1.2736 0.1348 7918TIP3 H294654 6.171 8.942 5.208 0.9387 0.1867 1.2561 7919TIP3 OH294655 2.106 2.372 4.240 0.8315 -0.2344 -0.6650 7919TIP3 H194656 2.027 2.331 4.206 0.2926 0.0561 0.2034 7919TIP3 H294657 2.116 2.335 4.328 0.8497 0.7931 -0.2174 7920TIP3 OH294658 8.806 11.435 1.960 0.0138 0.1464 0.1707 7920TIP3 H194659 8.871 11.367 1.978 0.2996 0.0786 -0.9991 7920TIP3 H294660 8.730 11.411 2.013 0.4058 -0.6203 0.4000 7921TIP3 OH294661 11.709 10.089 14.571 -0.0538 0.4880 0.8298 7921TIP3 H194662 11.716 10.001 14.535 -2.2353 -0.0678 1.6083 7921TIP3 H294663 11.766 10.143 14.516 1.5986 -1.4552 0.5610 7922TIP3 OH294664 2.037 9.407 12.310 0.1056 0.1224 0.6266 7922TIP3 H194665 1.944 9.403 12.334 0.2944 -0.1492 1.3526 7922TIP3 H294666 2.072 9.322 12.337 0.4989 0.1009 0.0510 7923TIP3 OH294667 11.126 9.091 3.817 -0.5927 -0.4491 0.0149 7923TIP3 H194668 11.067 9.022 3.848 0.9934 -1.9107 -0.0193 7923TIP3 H294669 11.145 9.144 3.895 -0.7314 -0.9180 0.3702 7924TIP3 OH294670 1.843 9.901 11.339 0.2741 0.0302 0.2891 7924TIP3 H194671 1.757 9.874 11.371 0.4988 -2.3783 -0.8918 7924TIP3 H294672 1.904 9.842 11.384 1.1012 0.3285 -0.4141 7925TIP3 OH294673 5.031 6.229 0.990 -0.2757 -0.5336 0.0716 7925TIP3 H194674 5.070 6.286 1.056 0.1534 -1.3660 0.5617 7925TIP3 H294675 5.101 6.215 0.926 -0.1243 -1.1230 0.3596 7926TIP3 OH294676 9.434 9.179 10.886 -0.2049 0.2611 0.8474 7926TIP3 H194677 9.509 9.215 10.933 -1.6182 4.8887 0.0450 7926TIP3 H294678 9.360 9.189 10.947 -0.8017 -1.1223 0.4169 7927TIP3 OH294679 1.772 11.392 4.415 0.2708 -0.1634 0.4372 7927TIP3 H194680 1.718 11.472 4.417 -0.5806 -0.7206 2.4683 7927TIP3 H294681 1.856 11.419 4.451 0.9035 0.3710 -1.3461 7928TIP3 OH294682 11.621 6.616 12.615 0.2131 0.0741 0.8425 7928TIP3 H194683 11.679 6.552 12.573 0.6535 1.0307 -0.0523 7928TIP3 H294684 11.536 6.573 12.618 0.1432 -0.0224 -1.1103 7929TIP3 OH294685 8.384 11.362 3.365 -0.3577 0.4338 0.5674 7929TIP3 H194686 8.401 11.272 3.395 -0.6858 0.2645 0.2508 7929TIP3 H294687 8.459 11.412 3.397 0.2318 -0.1069 0.0664 7930TIP3 OH294688 9.362 3.302 1.415 0.5132 -0.0975 -0.5971 7930TIP3 H194689 9.433 3.357 1.449 -0.1093 0.7383 -0.6364 7930TIP3 H294690 9.395 3.212 1.426 1.4187 0.2595 -0.2631 7931TIP3 OH294691 10.712 10.875 4.418 0.0732 0.3623 -0.1990 7931TIP3 H194692 10.763 10.817 4.474 -1.4262 0.4316 1.3546 7931TIP3 H294693 10.693 10.951 4.474 -2.0865 0.1217 -0.4966 7932TIP3 OH294694 3.777 8.436 0.868 0.3304 0.5684 -0.0814 7932TIP3 H194695 3.746 8.345 0.863 -0.3687 0.8061 -0.2937 7932TIP3 H294696 3.855 8.438 0.812 0.5609 0.0193 0.2116 7933TIP3 OH294697 11.844 5.577 11.622 0.1578 0.0666 -0.1600 7933TIP3 H194698 11.857 5.529 11.540 1.2068 0.3770 -0.1895 7933TIP3 H294699 11.750 5.590 11.628 0.0743 0.0832 -1.3458 7934TIP3 OH294700 2.817 9.728 0.086 0.0993 0.5110 -0.3669 7934TIP3 H194701 2.773 9.805 0.052 -0.5312 0.2819 -0.0819 7934TIP3 H294702 2.768 9.654 0.052 0.4656 0.2410 -0.3218 7935TIP3 OH294703 9.610 9.916 10.120 0.2100 -0.6357 -0.5169 7935TIP3 H194704 9.688 9.876 10.159 1.3698 0.8778 -1.1736 7935TIP3 H294705 9.604 9.876 10.033 1.7024 0.9082 -1.3967 7936TIP3 OH294706 2.211 5.480 13.266 0.3050 0.0216 0.2139 7936TIP3 H194707 2.225 5.400 13.316 1.5783 -0.5588 -0.9789 7936TIP3 H294708 2.117 5.494 13.268 0.0422 -1.5839 0.3723 7937TIP3 OH294709 0.742 10.065 11.323 0.4118 0.3212 -0.2578 7937TIP3 H194710 0.797 10.109 11.259 -2.3463 1.6917 -1.8944 7937TIP3 H294711 0.652 10.081 11.293 -0.9320 -2.0798 1.9909 7938TIP3 OH294712 6.709 8.136 11.227 0.0233 -0.6171 0.2953 7938TIP3 H194713 6.759 8.073 11.175 -1.4871 -1.5193 -0.1110 7938TIP3 H294714 6.643 8.083 11.273 -1.3860 0.6681 -0.1731 7939TIP3 OH294715 1.734 5.970 12.589 -0.6351 0.0463 0.1264 7939TIP3 H194716 1.657 6.021 12.564 -0.8378 0.6364 1.8068 7939TIP3 H294717 1.745 5.988 12.682 1.6059 0.0531 -0.0923 7940TIP3 OH294718 9.027 2.424 12.914 0.6197 -0.3121 0.1397 7940TIP3 H194719 9.093 2.415 12.983 0.1095 2.5897 1.1542 7940TIP3 H294720 9.076 2.454 12.838 0.6553 0.8263 0.5899 7941TIP3 OH294721 9.932 10.157 1.231 0.4932 0.3589 -0.6061 7941TIP3 H194722 9.882 10.140 1.152 -1.4771 -0.8685 0.8214 7941TIP3 H294723 9.957 10.070 1.263 0.9897 0.8189 0.2964 7942TIP3 OH294724 3.546 1.016 4.515 -0.4394 0.0580 -0.0456 7942TIP3 H194725 3.516 0.930 4.488 0.4229 -0.9875 2.0768 7942TIP3 H294726 3.640 1.016 4.497 -0.3022 0.2653 0.6480 7943TIP3 OH294727 9.261 1.552 0.813 -0.0007 0.3997 -0.2090 7943TIP3 H194728 9.287 1.499 0.888 1.9434 -0.0081 -1.0849 7943TIP3 H294729 9.239 1.638 0.850 1.3156 0.3301 0.8053 7944TIP3 OH294730 8.673 1.096 13.144 0.1338 0.5703 -0.4079 7944TIP3 H194731 8.658 1.180 13.187 0.9764 1.5321 -1.9281 7944TIP3 H294732 8.759 1.103 13.104 -0.0817 -0.7451 -1.1963 7945TIP3 OH294733 11.512 4.446 12.197 -0.2228 0.4997 0.2983 7945TIP3 H194734 11.493 4.410 12.110 1.2407 0.1039 0.1225 7945TIP3 H294735 11.602 4.478 12.191 0.1539 -0.1593 1.8706 7946TIP3 OH294736 3.298 6.485 11.960 0.0962 0.2648 0.3626 7946TIP3 H194737 3.346 6.480 12.043 0.5300 -2.8601 0.0320 7946TIP3 H294738 3.206 6.472 11.986 -0.2906 2.8622 0.6231 7947TIP3 OH294739 2.367 7.549 1.476 -0.6900 0.2428 -0.4433 7947TIP3 H194740 2.336 7.459 1.486 -1.0555 0.5693 2.3318 7947TIP3 H294741 2.383 7.560 1.383 0.4435 -3.0362 -0.7396 7948TIP3 OH294742 5.325 1.865 10.983 0.6838 0.4804 -0.1910 7948TIP3 H194743 5.292 1.941 10.936 -0.1540 -0.5491 -1.3357 7948TIP3 H294744 5.253 1.802 10.980 1.1120 -0.1251 1.3145 7949TIP3 OH294745 0.070 8.116 0.078 -0.3579 0.3678 -0.5487 7949TIP3 H194746 0.007 8.188 0.083 0.5043 1.0773 0.5136 7949TIP3 H294747 0.146 8.154 0.036 0.1271 0.1067 0.0780 7950TIP3 OH294748 9.831 11.153 1.820 -0.1707 0.6714 0.0934 7950TIP3 H194749 9.876 11.088 1.766 1.5500 2.1407 -0.3348 7950TIP3 H294750 9.842 11.235 1.773 -1.0529 1.5352 1.3210 7951TIP3 OH294751 3.588 6.373 13.654 -0.3617 0.1155 0.0343 7951TIP3 H194752 3.542 6.388 13.737 -1.5800 0.8700 -0.7313 7951TIP3 H294753 3.524 6.327 13.600 0.7443 -1.1977 -0.1995 7952TIP3 OH294754 9.015 8.115 12.586 -0.2111 0.6329 -0.2156 7952TIP3 H194755 8.955 8.176 12.629 -1.1053 0.7056 -1.5148 7952TIP3 H294756 9.006 8.033 12.635 0.7389 1.4207 1.3222 7953TIP3 OH294757 6.777 3.979 14.673 -0.4105 -0.3872 -0.2749 7953TIP3 H194758 6.764 4.027 14.592 -1.0878 0.1912 0.1571 7953TIP3 H294759 6.849 3.919 14.655 1.0525 1.3806 -0.5696 7954TIP3 OH294760 11.198 7.992 13.493 0.2641 0.0627 -0.0380 7954TIP3 H194761 11.198 8.056 13.422 2.7748 0.2386 0.0347 7954TIP3 H294762 11.256 8.029 13.559 -0.2763 -1.1204 1.1557 7955TIP3 OH294763 11.115 7.952 2.321 -0.6899 0.3158 -0.1447 7955TIP3 H194764 11.091 7.944 2.229 -0.4339 1.9420 -0.3767 7955TIP3 H294765 11.180 8.021 2.323 1.6708 -1.7914 0.8896 7956TIP3 OH294766 5.749 1.150 3.421 0.1312 -0.3580 0.1126 7956TIP3 H194767 5.684 1.207 3.381 -0.0951 0.1474 1.1604 7956TIP3 H294768 5.733 1.064 3.382 -1.8471 -0.4764 1.0741 7957TIP3 OH294769 10.218 3.475 3.641 -0.1412 0.2632 -0.0522 7957TIP3 H194770 10.135 3.429 3.627 0.7111 -0.8267 -2.0013 7957TIP3 H294771 10.206 3.561 3.602 -0.3223 0.0317 -0.5182 7958TIP3 OH294772 9.090 1.005 14.801 -0.1989 0.0439 -0.0629 7958TIP3 H194773 9.067 1.081 14.747 -2.2687 0.7401 1.6632 7958TIP3 H294774 9.163 1.036 14.855 -0.4312 0.5263 -0.0171 7959TIP3 OH294775 7.943 2.772 10.137 0.4277 0.2406 0.2432 7959TIP3 H194776 7.857 2.772 10.179 -0.6862 -2.0812 -1.7707 7959TIP3 H294777 7.927 2.808 10.049 0.6831 -3.1704 -1.3468 7960TIP3 OH294778 6.214 4.827 14.572 -0.0447 0.7483 -0.4173 7960TIP3 H194779 6.254 4.876 14.644 0.8199 1.1856 -1.1764 7960TIP3 H294780 6.130 4.798 14.607 0.6211 0.4081 0.9813 7961TIP3 OH294781 0.763 10.164 14.984 0.0010 -0.1064 0.4848 7961TIP3 H194782 0.699 10.170 15.054 0.1478 0.1523 0.5991 7961TIP3 H294783 0.785 10.255 14.963 -1.5961 -0.0685 -1.3246 7962TIP3 OH294784 9.602 5.453 2.507 0.1008 0.1716 0.3689 7962TIP3 H194785 9.623 5.545 2.523 0.9547 -0.1760 1.3640 7962TIP3 H294786 9.567 5.451 2.418 3.2193 1.0314 -1.0271 7963TIP3 OH294787 8.243 10.930 11.839 0.0623 0.1279 -0.3409 7963TIP3 H194788 8.278 10.896 11.921 -0.0902 -0.1369 -0.3840 7963TIP3 H294789 8.239 11.024 11.852 0.1307 0.0962 -0.0795 7964TIP3 OH294790 3.310 10.597 1.633 -0.1406 0.0275 -0.4138 7964TIP3 H194791 3.265 10.519 1.600 -1.6135 0.4737 0.4288 7964TIP3 H294792 3.336 10.645 1.554 -1.6296 0.0014 -0.9456 7965TIP3 OH294793 0.894 6.721 1.562 0.5848 0.6969 -0.4791 7965TIP3 H194794 0.964 6.706 1.626 -2.0676 -0.5501 2.4720 7965TIP3 H294795 0.842 6.791 1.601 -2.4487 -1.7007 0.1773 7966TIP3 OH294796 7.651 5.537 11.813 -0.2015 -0.2111 0.0174 7966TIP3 H194797 7.598 5.617 11.822 -0.5156 -0.5798 1.8746 7966TIP3 H294798 7.727 5.565 11.763 0.0603 1.4804 1.2301 7967TIP3 OH294799 5.370 11.724 0.521 -0.5819 -0.1594 -0.4698 7967TIP3 H194800 5.383 11.683 0.435 0.2352 -0.1790 -0.3483 7967TIP3 H294801 5.315 11.662 0.569 -0.9264 -0.2165 -0.9239 7968TIP3 OH294802 12.036 0.469 5.950 -0.0369 0.4576 -0.1682 7968TIP3 H194803 12.009 0.384 5.913 -0.0168 0.7837 -0.9608 7968TIP3 H294804 12.096 0.446 6.021 -0.3778 -0.2047 -0.0843 7969TIP3 OH294805 1.405 0.656 4.227 0.0176 -0.2053 0.3455 7969TIP3 H194806 1.468 0.587 4.244 -0.2716 -0.6656 -0.4001 7969TIP3 H294807 1.368 0.634 4.142 -1.3291 -0.0740 0.8847 7970TIP3 OH294808 4.292 0.062 2.311 -0.6689 -0.1650 0.5550 7970TIP3 H194809 4.321 12.104 2.353 1.4647 -1.7841 -3.3894 7970TIP3 H294810 4.209 0.039 2.269 0.1886 -0.6338 -1.0002 7971TIP3 OH294811 11.736 5.468 14.138 -0.0754 0.9610 -0.6436 7971TIP3 H194812 11.714 5.545 14.190 0.1218 -0.0280 0.9637 7971TIP3 H294813 11.693 5.395 14.182 -0.1055 0.1040 -2.0265 7972TIP3 OH294814 8.768 6.111 12.959 0.6853 -0.4290 0.1785 7972TIP3 H194815 8.855 6.136 12.928 0.8593 0.0179 0.9927 7972TIP3 H294816 8.733 6.055 12.890 0.6237 1.3530 -1.3196 7973TIP3 OH294817 5.346 8.150 11.950 0.0364 0.0068 0.2885 7973TIP3 H194818 5.315 8.211 11.883 -1.8718 -0.9597 0.2242 7973TIP3 H294819 5.305 8.181 12.031 -0.9921 -1.1821 0.2448 7974TIP3 OH294820 6.626 2.974 0.312 0.1714 -0.0845 -0.3051 7974TIP3 H194821 6.537 2.945 0.334 0.1209 0.1542 -0.1866 7974TIP3 H294822 6.636 2.952 0.220 -0.0585 0.0020 -0.3525 7975TIP3 OH294823 2.513 10.404 10.287 -0.1086 0.5321 0.0757 7975TIP3 H194824 2.572 10.480 10.288 -0.9584 1.2538 -1.3370 7975TIP3 H294825 2.427 10.441 10.268 -0.5815 -0.7785 -0.4166 7976TIP3 OH294826 3.124 0.462 12.974 -0.3030 0.3333 -0.5597 7976TIP3 H194827 3.035 0.463 13.010 0.8197 -0.4203 2.6274 7976TIP3 H294828 3.124 0.534 12.910 -2.7998 1.3187 0.3867 7977TIP3 OH294829 5.552 7.268 11.921 0.5043 -0.3434 -0.0917 7977TIP3 H194830 5.460 7.243 11.918 0.1425 0.9934 -1.5687 7977TIP3 H294831 5.597 7.192 11.957 -1.2882 -0.6155 1.7128 7978TIP3 OH294832 3.537 7.673 3.971 -0.3616 0.0389 -0.3939 7978TIP3 H194833 3.578 7.616 4.036 1.4012 0.2229 -1.2931 7978TIP3 H294834 3.512 7.751 4.021 0.3697 -0.0981 0.2084 7979TIP3 OH294835 6.423 8.633 2.889 -0.3091 0.5563 -0.2742 7979TIP3 H194836 6.475 8.615 2.810 1.6729 2.7520 0.4177 7979TIP3 H294837 6.424 8.550 2.938 0.2084 -0.2324 -1.5557 7980TIP3 OH294838 8.234 10.114 2.899 0.2288 -0.8097 -0.1621 7980TIP3 H194839 8.188 10.091 2.819 -1.3071 -0.3122 0.5389 7980TIP3 H294840 8.187 10.191 2.933 0.1831 -1.6219 1.7437 7981TIP3 OH294841 2.475 11.974 10.788 -0.2314 0.2215 -0.4837 7981TIP3 H194842 2.501 11.923 10.864 0.3571 0.0654 -0.7864 7981TIP3 H294843 2.526 11.938 10.716 0.7895 1.7499 -0.5518 7982TIP3 OH294844 11.412 2.886 2.586 0.9012 0.0905 -0.1005 7982TIP3 H194845 11.358 2.957 2.550 -1.0334 -1.5631 -0.6790 7982TIP3 H294846 11.440 2.837 2.509 -1.3591 -2.1710 0.4081 7983TIP3 OH294847 9.447 2.260 11.078 0.1705 0.1550 -0.7865 7983TIP3 H194848 9.510 2.201 11.036 0.3252 0.7424 -1.3953 7983TIP3 H294849 9.491 2.290 11.157 -0.4945 -1.7229 0.3644 7984TIP3 OH294850 10.445 8.851 15.098 0.1563 -0.5023 -0.1584 7984TIP3 H194851 10.432 8.895 15.014 2.0654 -1.7233 -1.1618 7984TIP3 H294852 10.435 8.921 15.163 -1.0736 0.5297 -1.3837 7985TIP3 OH294853 8.120 2.069 9.912 0.5101 0.0974 0.2859 7985TIP3 H194854 8.141 2.006 9.843 -0.0725 1.0771 -0.8273 7985TIP3 H294855 8.148 2.027 9.993 -1.8270 -2.4947 -0.1455 7986TIP3 OH294856 11.442 1.958 9.563 -0.2418 -0.2906 -0.3041 7986TIP3 H194857 11.530 1.941 9.530 0.3722 -0.4784 1.3658 7986TIP3 H294858 11.415 2.038 9.518 -0.2531 -1.5613 -2.7169 7987TIP3 OH294859 5.741 0.040 10.142 -0.0027 0.1381 -0.2774 7987TIP3 H194860 5.786 0.046 10.058 -2.1356 0.2124 -1.4774 7987TIP3 H294861 5.728 12.070 10.157 2.1831 -0.0252 1.0583 7988TIP3 OH294862 10.273 2.858 12.669 0.4166 0.2460 -0.0815 7988TIP3 H194863 10.234 2.846 12.582 -0.1001 1.1331 0.0216 7988TIP3 H294864 10.367 2.858 12.653 0.3181 2.3612 -0.9362 7989TIP3 OH294865 10.327 0.640 10.869 -0.1396 0.0225 0.3818 7989TIP3 H194866 10.371 0.559 10.893 -1.1303 -0.9861 -1.0637 7989TIP3 H294867 10.390 0.709 10.890 1.3157 -1.2292 0.2498 7990TIP3 OH294868 1.951 9.359 4.364 0.2796 -0.1110 -0.2839 7990TIP3 H194869 1.957 9.380 4.271 0.4058 0.9658 -0.0567 7990TIP3 H294870 1.994 9.275 4.373 1.7597 0.5375 -0.9621 7991TIP3 OH294871 0.897 3.523 12.336 0.1242 -0.0282 0.0765 7991TIP3 H194872 0.961 3.578 12.290 0.3117 -0.0812 0.2730 7991TIP3 H294873 0.823 3.581 12.352 1.0045 0.6703 1.8188 7992TIP3 OH294874 1.358 5.642 2.612 0.3631 -0.3063 -0.4782 7992TIP3 H194875 1.273 5.686 2.614 1.3920 1.8276 0.5106 7992TIP3 H294876 1.401 5.677 2.534 0.5541 -0.9201 -0.6493 7993TIP3 OH294877 6.971 10.479 11.862 0.0284 -0.0459 0.2146 7993TIP3 H194878 6.937 10.455 11.948 -0.5302 1.4628 0.4434 7993TIP3 H294879 7.059 10.441 11.859 0.1541 0.1150 1.5623 7994TIP3 OH294880 0.600 9.094 3.076 0.2006 -0.0605 0.7130 7994TIP3 H194881 0.590 9.178 3.122 -0.8394 -0.6235 1.5618 7994TIP3 H294882 0.518 9.083 3.028 1.4392 0.7368 -1.7587 7995TIP3 OH294883 9.713 11.022 12.584 -0.0081 -0.2458 -0.3502 7995TIP3 H194884 9.693 11.093 12.646 1.2163 -1.4889 1.5830 7995TIP3 H294885 9.639 10.962 12.592 0.1932 -0.4504 -0.0198 7996TIP3 OH294886 7.433 8.889 12.706 -0.2364 0.6473 0.1434 7996TIP3 H194887 7.344 8.859 12.684 -0.3581 0.4919 0.8345 7996TIP3 H294888 7.476 8.812 12.742 0.0450 0.8299 0.1952 7997TIP3 OH294889 9.326 11.857 2.278 -0.4258 -0.0824 0.2537 7997TIP3 H194890 9.272 11.780 2.297 0.6219 -0.6920 0.8579 7997TIP3 H294891 9.297 11.922 2.342 0.2252 -0.7453 1.2481 7998TIP3 OH294892 1.021 4.151 6.001 -0.0185 0.2911 0.2675 7998TIP3 H194893 1.056 4.240 6.005 -0.2669 0.3424 1.7394 7998TIP3 H294894 1.013 4.123 6.092 -2.0956 -0.3964 -0.0560 7999TIP3 OH294895 11.623 10.789 1.510 -0.2461 0.0829 0.0097 7999TIP3 H194896 11.585 10.701 1.518 -1.1239 0.3815 -0.7379 7999TIP3 H294897 11.668 10.788 1.425 1.6676 -0.3311 0.9606 8000TIP3 OH294898 1.239 4.534 13.856 -0.4104 -0.4143 0.0556 8000TIP3 H194899 1.305 4.597 13.828 -0.1538 0.0353 1.5563 8000TIP3 H294900 1.171 4.539 13.789 0.0188 0.8063 -0.3222 8001TIP3 OH294901 12.028 1.562 13.246 -0.2489 0.3342 0.3929 8001TIP3 H194902 12.112 1.552 13.201 -0.1804 0.9415 0.3858 8001TIP3 H294903 12.050 1.607 13.327 -0.6043 0.7044 0.2832 8002TIP3 OH294904 10.307 0.555 13.551 0.5441 -0.4120 -0.1342 8002TIP3 H194905 10.396 0.531 13.527 0.6626 1.6960 -2.2285 8002TIP3 H294906 10.317 0.617 13.622 0.7432 -0.3150 -0.2455 8003TIP3 OH294907 7.035 3.812 3.915 -0.1670 -0.2426 0.2203 8003TIP3 H194908 7.093 3.866 3.861 -0.4427 -0.0216 0.1411 8003TIP3 H294909 6.973 3.774 3.852 -0.8592 0.4843 0.4450 8004TIP3 OH294910 0.821 1.403 1.819 0.6032 -0.9157 0.0974 8004TIP3 H194911 0.751 1.352 1.779 -0.2776 0.2712 0.0754 8004TIP3 H294912 0.848 1.464 1.750 0.5882 -0.3300 0.6007 8005TIP3 OH294913 7.528 7.652 8.536 -0.3175 -0.1140 0.6518 8005TIP3 H194914 7.459 7.705 8.577 -0.1239 -0.7774 1.8856 8005TIP3 H294915 7.575 7.614 8.610 0.9901 -0.1718 -0.1807 8006TIP3 OH294916 8.677 10.074 2.510 0.2578 -0.3355 -0.6220 8006TIP3 H194917 8.604 10.025 2.550 -1.2768 1.7703 -0.6724 8006TIP3 H294918 8.755 10.027 2.539 -0.9745 -1.2278 1.5880 8007TIP3 OH294919 6.411 8.252 13.712 0.4710 -0.3541 0.1771 8007TIP3 H194920 6.390 8.280 13.623 2.4218 0.6592 -0.0313 8007TIP3 H294921 6.482 8.188 13.700 -0.5601 -1.6852 0.9372 8008TIP3 OH294922 0.921 9.945 10.282 -0.0066 -0.3747 0.2129 8008TIP3 H194923 0.869 9.892 10.221 -1.7568 1.8414 -0.3376 8008TIP3 H294924 0.985 9.884 10.317 -0.3069 -2.2700 -2.2258 8009TIP3 OH294925 1.203 3.915 10.332 0.0881 -0.4557 0.4137 8009TIP3 H194926 1.180 3.856 10.260 -1.8029 1.1888 -0.4369 8009TIP3 H294927 1.121 3.925 10.381 0.8348 0.0629 1.5962 8010TIP3 OH294928 9.487 6.637 12.636 0.1793 -0.5735 0.0122 8010TIP3 H194929 9.478 6.551 12.677 0.9944 0.2075 1.9483 8010TIP3 H294930 9.448 6.698 12.699 1.0037 0.6307 -0.6063 8011TIP3 OH294931 8.879 6.756 10.137 -0.2063 0.1708 -0.0455 8011TIP3 H194932 8.803 6.796 10.180 0.5587 -0.5630 2.1292 8011TIP3 H294933 8.954 6.786 10.187 0.7493 -0.7785 -0.8528 8012TIP3 OH294934 11.888 2.493 3.125 0.2095 0.2891 0.6923 8012TIP3 H194935 11.892 2.400 3.150 2.4178 -0.2567 -1.3445 8012TIP3 H294936 11.809 2.501 3.073 0.1256 -0.5078 0.6879 8013TIP3 OH294937 9.402 9.606 0.462 -0.3414 -0.1630 -0.2618 8013TIP3 H194938 9.439 9.643 0.382 -0.3690 0.0070 -0.1960 8013TIP3 H294939 9.309 9.630 0.460 0.0433 1.6400 0.8220 8014TIP3 OH294940 0.341 2.381 2.844 0.5596 -0.2539 0.1414 8014TIP3 H194941 0.325 2.292 2.876 2.4310 -0.5867 0.2246 8014TIP3 H294942 0.427 2.377 2.804 0.6302 1.5146 0.0534 8015TIP3 OH294943 6.688 2.630 3.031 -0.0055 -0.3775 0.0634 8015TIP3 H194944 6.698 2.680 2.950 -1.8580 -1.0444 -0.6129 8015TIP3 H294945 6.697 2.696 3.100 -0.7933 0.6293 -0.7628 8016TIP3 OH294946 0.014 6.289 0.491 -0.2421 -0.0684 -0.1841 8016TIP3 H194947 0.098 6.242 0.494 1.3928 2.6900 1.2439 8016TIP3 H294948 0.015 6.334 0.407 -0.0265 0.3924 0.0632 8017TIP3 OH294949 1.438 2.725 10.851 -0.1224 0.2758 -0.2596 8017TIP3 H194950 1.483 2.699 10.932 -0.5083 -1.8491 -0.6706 8017TIP3 H294951 1.471 2.813 10.833 0.5649 0.4960 1.7766 8018TIP3 OH294952 4.316 0.518 12.220 -0.6592 -0.1179 -0.7265 8018TIP3 H194953 4.300 0.510 12.126 -0.2252 -2.0139 -0.6828 8018TIP3 H294954 4.354 0.433 12.245 -1.9809 -0.1434 1.4039 8019TIP3 OH294955 0.183 1.266 2.391 -0.3866 0.5638 0.0734 8019TIP3 H194956 0.124 1.201 2.430 -0.7897 0.5843 -0.4945 8019TIP3 H294957 0.270 1.242 2.423 -0.5164 -0.3198 -0.2193 8020TIP3 OH294958 0.582 9.336 3.892 0.5592 -0.2109 0.0315 8020TIP3 H194959 0.510 9.399 3.886 0.8681 0.0479 -1.4759 8020TIP3 H294960 0.559 9.267 3.829 0.5815 -1.2556 1.1297 8021TIP3 OH294961 11.943 3.854 9.904 -0.1628 0.3979 0.7354 8021TIP3 H194962 11.956 3.947 9.891 1.6344 0.1285 0.3746 8021TIP3 H294963 11.849 3.845 9.920 -0.7861 1.9630 -1.5915 8022TIP3 OH294964 7.260 10.063 10.794 -0.7413 0.0944 0.2542 8022TIP3 H194965 7.188 10.062 10.731 -1.0748 0.0417 0.6290 8022TIP3 H294966 7.321 9.997 10.761 -2.7049 -2.8725 2.0177 8023TIP3 OH294967 3.010 1.251 11.791 -0.2931 0.4672 0.3761 8023TIP3 H194968 2.950 1.185 11.758 -0.0770 -0.2502 1.3932 8023TIP3 H294969 2.965 1.290 11.866 0.1855 0.4363 0.6887 8024TIP3 OH294970 8.542 10.293 3.268 0.0747 0.1052 -0.1218 8024TIP3 H194971 8.607 10.332 3.209 -0.1901 -1.4220 -1.5182 8024TIP3 H294972 8.507 10.219 3.218 -1.1626 -0.4263 1.4627 8025TIP3 OH294973 3.349 1.376 15.158 0.0242 0.4935 0.2968 8025TIP3 H194974 3.318 1.455 15.202 1.0035 0.8302 0.4201 8025TIP3 H294975 3.326 1.390 15.066 -2.6464 -0.5209 0.7141 8026TIP3 OH294976 2.531 0.002 9.726 -0.2667 0.0602 0.0915 8026TIP3 H194977 2.590 12.058 9.759 -0.7576 0.2526 1.4462 8026TIP3 H294978 2.520 0.062 9.800 -1.4164 0.5240 -0.4304 8027TIP3 OH294979 5.219 11.471 14.904 0.2052 -0.0431 -0.1172 8027TIP3 H194980 5.238 11.400 14.843 1.1035 0.7652 -0.8065 8027TIP3 H294981 5.215 11.550 14.849 2.5959 0.9568 0.9883 8028TIP3 OH294982 10.806 1.313 0.170 -0.2353 0.5522 0.4261 8028TIP3 H194983 10.782 1.374 0.240 1.2236 1.5247 0.1144 8028TIP3 H294984 10.838 1.369 0.100 -0.2252 -0.5034 -0.4362 8029TIP3 OH294985 12.060 2.119 12.886 0.2780 0.2217 -0.2409 8029TIP3 H194986 11.976 2.164 12.893 0.2759 0.1232 0.5134 8029TIP3 H294987 12.123 2.177 12.929 0.0817 -0.9273 1.7658 8030TIP3 OH294988 9.792 4.412 13.376 0.0165 -0.0915 -0.3724 8030TIP3 H194989 9.844 4.335 13.399 -0.3277 -0.4456 -0.7507 8030TIP3 H294990 9.702 4.386 13.395 -0.1422 0.0608 -0.9024 8031TIP3 OH294991 4.514 4.113 5.469 -0.5458 -0.0150 0.0618 8031TIP3 H194992 4.595 4.145 5.508 -0.1840 -1.1143 0.2503 8031TIP3 H294993 4.542 4.054 5.400 -1.1880 1.0458 -1.1680 8032TIP3 OH294994 3.782 6.814 1.079 0.0513 -0.5676 -0.1387 8032TIP3 H194995 3.751 6.731 1.114 2.2642 -1.0533 0.8774 8032TIP3 H294996 3.876 6.814 1.096 0.2105 1.9596 -0.5090 8033TIP3 OH294997 4.786 11.250 15.364 0.0493 -0.5931 -1.1213 8033TIP3 H194998 4.707 11.197 15.377 -0.9589 0.7585 -1.5890 8033TIP3 H294999 4.757 11.340 15.374 1.9375 -0.1076 0.7514 8034TIP3 OH295000 9.807 10.152 14.223 0.5933 -0.0983 0.4232 8034TIP3 H195001 9.727 10.121 14.265 -0.1231 1.1355 0.0104 8034TIP3 H295002 9.840 10.222 14.280 0.5752 0.3911 -0.1602 8035TIP3 OH295003 1.727 4.216 4.638 -0.4173 0.4654 -0.2125 8035TIP3 H195004 1.739 4.311 4.649 -1.2455 0.3289 2.7981 8035TIP3 H295005 1.650 4.209 4.581 -0.3228 1.5999 -0.5149 8036TIP3 OH295006 8.317 5.137 3.955 -0.0141 0.0065 -0.2934 8036TIP3 H195007 8.328 5.065 3.893 0.6952 0.6682 -0.9696 8036TIP3 H295008 8.374 5.115 4.028 -2.7413 -2.0517 1.4056 8037TIP3 OH295009 3.585 3.825 12.077 0.7261 -0.6960 0.0018 8037TIP3 H195010 3.627 3.832 12.163 0.6600 -1.2984 0.0909 8037TIP3 H295011 3.559 3.914 12.055 -0.2171 -0.6835 1.0964 8038TIP3 OH295012 5.857 4.129 0.253 -0.0634 0.1835 -0.5882 8038TIP3 H195013 5.848 4.223 0.266 -0.8469 -0.2375 2.8133 8038TIP3 H295014 5.770 4.094 0.272 0.6868 -1.3573 0.1550 8039TIP3 OH295015 9.936 8.121 14.147 -0.5740 0.0970 0.0465 8039TIP3 H195016 9.983 8.037 14.146 0.4295 0.6409 0.5436 8039TIP3 H295017 9.846 8.097 14.171 -0.9328 -1.1199 -2.2248 8040TIP3 OH295018 4.763 2.502 10.212 -0.0296 -0.0456 -0.7264 8040TIP3 H195019 4.759 2.408 10.229 -2.0593 0.3128 1.2630 8040TIP3 H295020 4.823 2.511 10.138 0.3166 -2.8759 -0.8803 8041TIP3 OH295021 1.435 3.052 13.088 -0.0230 -0.3854 0.3901 8041TIP3 H195022 1.502 3.097 13.139 -0.7677 1.1342 0.0912 8041TIP3 H295023 1.459 3.069 12.997 -1.1353 0.7259 0.2818 8042TIP3 OH295024 1.461 11.152 3.849 0.4473 -0.1690 0.7720 8042TIP3 H195025 1.409 11.086 3.895 -1.3579 0.6409 -0.0121 8042TIP3 H295026 1.480 11.112 3.764 -1.0320 0.4116 0.1196 8043TIP3 OH295027 5.184 5.332 4.182 0.1847 -0.2513 0.2808 8043TIP3 H195028 5.262 5.371 4.142 0.0968 -0.5560 -0.2032 8043TIP3 H295029 5.113 5.356 4.121 0.0663 -0.8245 0.1933 8044TIP3 OH295030 10.157 2.967 10.134 0.3908 0.0773 0.3049 8044TIP3 H195031 10.208 2.992 10.211 0.2260 -0.9440 0.7697 8044TIP3 H295032 10.212 2.904 10.087 -0.4109 -1.0878 0.8490 8045TIP3 OH295033 11.166 8.111 5.297 0.3660 -0.1214 0.1251 8045TIP3 H195034 11.159 8.074 5.209 2.6347 -0.0024 -0.1832 8045TIP3 H295035 11.154 8.205 5.285 -1.3067 -0.2919 0.2801 8046TIP3 OH295036 1.853 7.426 2.995 0.0250 -0.1211 0.4991 8046TIP3 H195037 1.860 7.334 2.969 0.3679 0.0150 0.1064 8046TIP3 H295038 1.773 7.457 2.952 -0.3406 -0.3502 0.9966 8047TIP3 OH295039 4.393 10.398 1.601 -0.2867 -0.4832 -0.2851 8047TIP3 H195040 4.342 10.317 1.612 0.6099 -1.0838 -0.3790 8047TIP3 H295041 4.361 10.434 1.518 -1.7992 0.1181 0.5091 8048TIP3 OH295042 11.414 10.394 2.204 0.2862 -0.7391 -0.5606 8048TIP3 H195043 11.397 10.399 2.110 0.7251 0.1311 -0.6102 8048TIP3 H295044 11.507 10.371 2.210 0.9358 1.6196 -0.4042 8049TIP3 OH295045 9.957 11.653 13.529 0.1907 0.6992 0.5673 8049TIP3 H195046 9.887 11.593 13.504 1.2514 -0.3147 -0.0954 8049TIP3 H295047 9.978 11.628 13.619 -0.5988 1.3291 0.9401 8050TIP3 OH295048 10.006 2.430 12.347 0.8115 0.1235 -0.0519 8050TIP3 H195049 10.049 2.510 12.379 0.4308 0.6222 -0.7551 8050TIP3 H295050 10.067 2.360 12.370 1.3908 0.6725 0.1314 8051TIP3 OH295051 2.645 11.005 12.601 -0.6622 0.2096 0.2753 8051TIP3 H195052 2.558 11.039 12.581 -0.7386 0.0301 0.3073 8051TIP3 H295053 2.673 10.962 12.520 -0.7109 0.0367 0.3518 8052TIP3 OH295054 6.929 11.129 0.612 0.5356 0.0957 0.5164 8052TIP3 H195055 6.855 11.069 0.604 -0.5116 1.3908 0.1292 8052TIP3 H295056 6.976 11.120 0.529 -0.7439 1.2283 -0.3573 8053TIP3 OH295057 0.301 3.422 6.313 -0.4187 -0.0231 0.1133 8053TIP3 H195058 0.285 3.489 6.379 2.3030 1.8824 -0.9844 8053TIP3 H295059 0.346 3.352 6.361 1.7695 1.4510 0.3562 8054TIP3 OH295060 10.942 5.329 3.811 0.4899 0.1671 0.1069 8054TIP3 H195061 10.961 5.285 3.728 -0.9903 -0.0266 -0.1458 8054TIP3 H295062 10.907 5.260 3.867 0.1222 0.5908 0.4066 8055TIP3 OH295063 6.255 6.265 11.422 -0.9672 0.8424 0.7554 8055TIP3 H195064 6.229 6.229 11.338 -0.6368 1.8786 0.1939 8055TIP3 H295065 6.204 6.346 11.430 -1.5357 0.3961 1.8895 8056TIP3 OH295066 4.331 2.361 1.829 0.2606 0.0368 0.7382 8056TIP3 H195067 4.277 2.318 1.895 0.3512 1.0841 1.5304 8056TIP3 H295068 4.291 2.337 1.745 -0.2686 -0.7580 1.2068 8057TIP3 OH295069 1.946 8.324 11.369 0.5549 0.1640 0.0978 8057TIP3 H195070 1.850 8.321 11.376 0.6751 -0.6205 2.0175 8057TIP3 H295071 1.969 8.247 11.317 0.1650 0.1674 -0.0811 8058TIP3 OH295072 4.688 8.568 13.185 -0.0523 -0.6990 0.1830 8058TIP3 H195073 4.643 8.536 13.263 -0.9550 -0.1639 -0.1018 8058TIP3 H295074 4.630 8.544 13.113 0.7187 -1.0847 -0.3191 8059TIP3 OH295075 4.429 2.258 3.520 -0.0454 0.3821 -0.3856 8059TIP3 H195076 4.422 2.326 3.587 0.0553 1.4814 -1.4406 8059TIP3 H295077 4.514 2.217 3.536 -0.9402 -0.8702 1.4724 8060TIP3 OH295078 4.454 11.294 10.528 0.4603 0.2327 -0.2083 8060TIP3 H195079 4.439 11.302 10.433 0.9867 -0.3305 -0.3417 8060TIP3 H295080 4.367 11.274 10.564 0.5018 -0.9967 -0.7428 8061TIP3 OH295081 2.958 1.874 4.186 -0.4804 1.0065 -0.7469 8061TIP3 H195082 2.885 1.871 4.124 0.3988 -0.0843 -1.7771 8061TIP3 H295083 3.027 1.921 4.139 -0.2310 1.3382 -0.0743 8062TIP3 OH295084 0.463 8.985 0.428 0.2540 -0.1388 -0.5758 8062TIP3 H195085 0.515 8.923 0.479 0.4542 -0.2894 -0.9663 8062TIP3 H295086 0.509 9.069 0.437 -1.6730 0.7756 2.6217 8063TIP3 OH295087 2.945 1.632 12.051 -0.0660 0.1337 -0.3092 8063TIP3 H195088 2.957 1.724 12.075 -0.4274 0.5099 -1.5358 8063TIP3 H295089 3.026 1.609 12.005 -0.5835 0.2784 -1.3088 8064TIP3 OH295090 0.653 4.055 11.181 0.0832 -0.2408 -0.3019 8064TIP3 H195091 0.695 4.014 11.106 2.0166 1.3206 -0.1578 8064TIP3 H295092 0.586 4.112 11.144 0.3470 -0.2461 -0.7928 8065TIP3 OH295093 7.308 3.191 1.541 0.7915 0.3062 0.1019 8065TIP3 H195094 7.358 3.259 1.586 -1.3434 1.8534 0.2776 8065TIP3 H295095 7.292 3.124 1.608 1.2363 0.5686 0.4762 8066TIP3 OH295096 11.280 10.440 9.502 0.0999 0.2118 -0.0661 8066TIP3 H195097 11.340 10.445 9.428 1.5306 -1.6267 0.8806 8066TIP3 H295098 11.242 10.528 9.509 0.2583 0.5444 -2.6490 8067TIP3 OH295099 7.533 2.046 9.959 0.0118 0.1404 0.7514 8067TIP3 H195100 7.603 1.982 9.946 -0.3391 -0.0689 -0.1520 8067TIP3 H295101 7.499 2.026 10.047 0.3347 -0.4891 0.7406 8068TIP3 OH295102 6.165 3.027 5.062 -0.0333 0.0309 0.1367 8068TIP3 H195103 6.198 3.102 5.012 -1.0543 0.8925 0.7136 8068TIP3 H295104 6.190 3.047 5.153 1.6195 -1.4102 0.0518 8069TIP3 OH295105 2.311 1.521 11.004 -0.3404 -0.1165 0.5039 8069TIP3 H195106 2.381 1.477 11.051 -0.8749 -3.8253 -1.8036 8069TIP3 H295107 2.349 1.542 10.918 -1.9125 -2.3403 -0.8454 8070TIP3 OH295108 7.773 5.164 2.831 -0.3923 -0.0371 0.0226 8070TIP3 H195109 7.797 5.245 2.876 1.4325 -0.7388 0.3897 8070TIP3 H295110 7.750 5.103 2.900 -0.8550 -0.1230 -0.2019 8071TIP3 OH295111 4.453 0.273 6.088 0.1550 0.4546 0.0667 8071TIP3 H195112 4.545 0.266 6.065 0.8108 0.8014 2.3498 8071TIP3 H295113 4.407 0.234 6.013 2.0971 0.5518 -1.2641 8072TIP3 OH295114 1.789 10.915 5.850 -0.0705 -0.0051 0.7500 8072TIP3 H195115 1.726 10.843 5.852 -0.0027 -0.0525 1.2031 8072TIP3 H295116 1.825 10.918 5.938 -0.3052 0.7828 0.8274 8073TIP3 OH295117 10.572 6.548 0.033 0.1335 0.5110 0.2946 8073TIP3 H195118 10.520 6.505 15.427 -0.4135 -0.1743 1.1436 8073TIP3 H295119 10.569 6.489 0.109 0.8809 1.1771 0.8673 8074TIP3 OH295120 12.089 9.380 0.910 0.4545 -0.2462 0.4806 8074TIP3 H195121 12.020 9.318 0.887 2.0788 -1.9303 -0.1690 8074TIP3 H295122 0.000 9.410 0.825 0.0602 1.1787 0.7903 8075TIP3 OH295123 11.467 8.801 13.270 -0.0901 -0.5230 1.0293 8075TIP3 H195124 11.546 8.748 13.272 -0.4352 -1.1610 -0.7201 8075TIP3 H295125 11.395 8.738 13.268 -0.5630 0.0198 0.5162 8076TIP3 OH295126 2.356 10.243 15.139 0.1909 -0.6806 -0.3369 8076TIP3 H195127 2.392 10.239 15.228 0.4874 0.2406 -0.3981 8076TIP3 H295128 2.431 10.269 15.085 -0.3895 0.5608 -0.5770 8077TIP3 OH295129 0.979 4.019 11.907 -0.1426 0.1931 -0.2867 8077TIP3 H195130 0.926 3.966 11.967 0.0247 -0.2549 -0.5319 8077TIP3 H295131 0.928 4.100 11.896 -1.3804 -0.7059 -1.4697 8078TIP3 OH295132 2.369 11.549 4.990 0.3188 0.1471 0.4465 8078TIP3 H195133 2.327 11.478 5.039 1.0771 -0.7772 -0.1846 8078TIP3 H295134 2.446 11.573 5.042 0.1880 0.3422 0.5484 8079TIP3 OH295135 1.661 6.826 15.452 -0.0692 -0.2234 -0.0912 8079TIP3 H195136 1.592 6.827 0.058 -0.2386 -0.1714 -0.2668 8079TIP3 H295137 1.659 6.914 15.414 -0.8180 -0.6296 -1.0292 8080TIP3 OH295138 9.624 9.114 14.009 0.4533 0.6470 0.0674 8080TIP3 H195139 9.662 9.047 13.951 0.2852 -0.1354 0.8256 8080TIP3 H295140 9.530 9.100 14.004 0.4796 -1.5340 2.8069 8081TIP3 OH295141 5.415 11.250 1.699 0.3099 0.0408 -0.0353 8081TIP3 H195142 5.507 11.274 1.692 0.2634 0.7350 1.4514 8081TIP3 H295143 5.414 11.154 1.691 1.1276 0.0452 -0.2562 8082TIP3 OH295144 3.648 1.654 15.110 0.2577 -0.0132 -0.1797 8082TIP3 H195145 3.616 1.660 15.200 2.7344 -0.8539 0.8689 8082TIP3 H295146 3.724 1.595 15.116 0.8591 0.3792 -2.7236 8083TIP3 OH295147 0.954 4.459 14.678 0.0313 -0.0720 -0.3467 8083TIP3 H195148 0.920 4.495 14.596 0.9824 -0.3682 -0.8850 8083TIP3 H295149 1.033 4.510 14.696 0.0044 -0.2217 0.2173 8084TIP3 OH295150 2.354 1.303 4.721 -0.4606 -0.1419 -0.0818 8084TIP3 H195151 2.307 1.353 4.788 -1.4878 -0.9294 -0.1912 8084TIP3 H295152 2.442 1.292 4.758 -0.2306 1.6041 -0.0062 8085TIP3 OH295153 11.056 7.516 10.642 -0.1392 -0.0144 0.3734 8085TIP3 H195154 11.056 7.601 10.686 -0.3395 1.0806 -1.6227 8085TIP3 H295155 11.148 7.488 10.644 0.5295 1.7537 -1.5686 8086TIP3 OH295156 7.384 4.917 0.278 0.5426 0.4035 0.2735 8086TIP3 H195157 7.459 4.949 0.228 2.1400 0.5803 2.6051 8086TIP3 H295158 7.375 4.826 0.251 0.4257 0.8503 -1.3204 8087TIP3 OH295159 11.634 3.170 5.207 -0.4571 -0.2454 0.7680 8087TIP3 H195160 11.616 3.084 5.170 0.1611 -0.1568 0.2444 8087TIP3 H295161 11.583 3.231 5.153 0.5969 -0.0960 -0.0846 8088TIP3 OH295162 4.128 7.575 13.784 -0.6728 0.5360 0.2713 8088TIP3 H195163 4.172 7.616 13.858 -0.5151 2.5840 -0.8767 8088TIP3 H295164 4.123 7.644 13.718 -0.6546 -1.2434 -1.7027 8089TIP3 OH295165 0.836 4.487 1.793 0.8959 -0.2077 0.2434 8089TIP3 H195166 0.785 4.561 1.760 1.6891 0.1163 -0.2915 8089TIP3 H295167 0.775 4.439 1.849 0.6898 1.5036 1.5783 8090TIP3 OH295168 9.957 7.863 10.738 0.0303 -0.5628 0.0868 8090TIP3 H195169 9.958 7.898 10.827 -1.1272 -0.1079 -0.0719 8090TIP3 H295170 10.024 7.794 10.739 0.0322 -0.5640 1.3054 8091TIP3 OH295171 2.998 5.945 11.653 0.3355 -0.8174 0.6126 8091TIP3 H195172 2.912 5.968 11.689 0.2727 -1.4803 0.9125 8091TIP3 H295173 2.989 5.957 11.559 -0.9201 -3.3384 0.3414 8092TIP3 OH295174 8.386 0.001 10.239 0.1435 -0.3541 -1.3013 8092TIP3 H195175 8.353 0.088 10.262 0.7545 -0.5553 0.5671 8092TIP3 H295176 8.481 0.012 10.233 0.3989 -1.1239 0.4728 8093TIP3 OH295177 11.911 2.459 2.476 -0.0048 -0.0979 -0.3108 8093TIP3 H195178 11.971 2.506 2.533 -0.4607 -2.9126 2.8310 8093TIP3 H295179 11.826 2.500 2.491 0.2279 0.4782 -0.5656 8094TIP3 OH295180 11.959 3.586 15.396 -0.7583 0.1034 0.1822 8094TIP3 H195181 12.053 3.591 15.380 -0.5363 -2.2276 0.3628 8094TIP3 H295182 11.933 3.501 15.360 -2.6882 0.4487 0.6387 8095TIP3 OH295183 10.069 3.893 2.373 0.7185 0.2365 -0.6658 8095TIP3 H195184 10.049 3.810 2.329 0.1937 0.1273 -0.2262 8095TIP3 H295185 10.080 3.870 2.465 3.0546 0.2677 -0.8768 8096TIP3 OH295186 0.884 11.770 4.083 0.2625 0.1092 0.4441 8096TIP3 H195187 0.834 11.792 4.162 -1.7270 0.5214 -0.8347 8096TIP3 H295188 0.901 11.855 4.042 -1.0219 -0.2098 -0.8346 8097TIP3 OH295189 6.887 4.447 10.238 0.0372 0.3859 0.6478 8097TIP3 H195190 6.796 4.418 10.230 -0.3992 2.1822 -1.9353 8097TIP3 H295191 6.939 4.369 10.219 -1.0488 0.2229 -2.1136 8098TIP3 OH295192 8.211 8.810 12.386 0.5251 0.3490 -0.3182 8098TIP3 H195193 8.227 8.753 12.461 -0.4937 -0.2885 -0.5599 8098TIP3 H295194 8.175 8.890 12.423 -1.1349 -0.4264 -0.1851 8099TIP3 OH295195 9.533 0.576 3.610 0.6639 -0.2414 -0.3125 8099TIP3 H195196 9.528 0.483 3.634 -0.5858 0.1069 0.9346 8099TIP3 H295197 9.486 0.582 3.527 -3.0981 -0.1941 1.5689 8100TIP3 OH295198 8.778 4.921 2.815 0.1100 0.6411 0.4417 8100TIP3 H195199 8.854 4.888 2.862 0.1005 -0.7342 -0.4546 8100TIP3 H295200 8.703 4.891 2.865 0.1289 0.4503 0.3570 8101TIP3 OH295201 1.590 5.017 12.126 -0.6027 0.1208 -0.0863 8101TIP3 H195202 1.679 5.033 12.098 -0.1931 -1.2276 0.3587 8101TIP3 H295203 1.599 4.975 12.212 -1.6583 -0.0173 -0.0240 8102TIP3 OH295204 5.079 7.905 14.129 1.1758 0.1008 0.2717 8102TIP3 H195205 5.092 7.886 14.037 2.2731 0.7942 0.2674 8102TIP3 H295206 4.996 7.862 14.151 0.2212 1.0147 -1.3505 8103TIP3 OH295207 9.602 4.361 14.537 0.0907 0.3644 -0.7100 8103TIP3 H195208 9.641 4.445 14.561 -0.1509 0.0552 0.8114 8103TIP3 H295209 9.670 4.318 14.484 1.3917 0.3522 0.8827 8104TIP3 OH295210 0.133 7.335 5.273 -0.1186 0.0083 0.0747 8104TIP3 H195211 0.196 7.263 5.280 0.2955 0.3608 0.0061 8104TIP3 H295212 0.118 7.344 5.179 -0.7755 -0.5044 0.1243 8105TIP3 OH295213 0.652 7.103 4.242 0.1863 0.3461 0.6718 8105TIP3 H195214 0.650 7.009 4.263 -0.7273 0.0692 -0.5308 8105TIP3 H295215 0.625 7.146 4.323 -1.2646 -0.5634 0.7114 8106TIP3 OH295216 11.959 0.798 14.808 -0.1001 -0.3961 0.6803 8106TIP3 H195217 12.005 0.754 14.879 0.3855 -0.7254 0.1770 8106TIP3 H295218 11.912 0.870 14.850 1.5809 0.5079 1.1135 8107TIP3 OH295219 5.172 4.548 5.155 -0.5468 0.0595 0.5257 8107TIP3 H195220 5.098 4.517 5.101 -0.9936 2.3389 -0.2899 8107TIP3 H295221 5.142 4.535 5.245 -1.2405 -0.6066 0.2185 8108TIP3 OH295222 0.625 10.812 10.158 -0.5237 0.1618 0.6160 8108TIP3 H195223 0.720 10.809 10.169 -0.7201 0.6467 2.8403 8108TIP3 H295224 0.610 10.877 10.089 0.7171 0.8538 0.9841 8109TIP3 OH295225 5.573 3.191 0.588 0.2865 0.1382 0.1063 8109TIP3 H195226 5.622 3.273 0.579 -0.1083 0.2045 -2.2808 8109TIP3 H295227 5.528 3.181 0.504 -0.1751 -2.2131 0.5504 8110TIP3 OH295228 10.778 3.913 10.855 0.2358 -0.1959 0.3571 8110TIP3 H195229 10.841 3.843 10.839 1.1578 0.7827 -0.4546 8110TIP3 H295230 10.752 3.942 10.768 -1.2469 -0.4649 0.6720 8111TIP3 OH295231 9.510 7.243 13.826 -0.1851 0.1298 0.2005 8111TIP3 H195232 9.528 7.312 13.890 0.0653 -1.0728 1.4589 8111TIP3 H295233 9.548 7.164 13.864 -2.2354 -1.1266 -0.2221 8112TIP3 OH295234 3.498 4.083 9.903 -0.6136 -0.1033 -0.2481 8112TIP3 H195235 3.475 4.089 9.996 0.1520 -0.5348 -0.0243 8112TIP3 H295236 3.416 4.061 9.860 -1.0611 0.4769 0.2754 8113TIP3 OH295237 0.048 8.219 12.850 -0.1504 -0.4571 0.4185 8113TIP3 H195238 0.057 8.312 12.869 0.0523 -0.3782 -0.0566 8113TIP3 H295239 0.107 8.204 12.776 1.0465 -1.2778 1.4843 8114TIP3 OH295240 10.835 9.281 1.081 -0.8966 -0.1008 0.0628 8114TIP3 H195241 10.861 9.363 1.122 0.2186 -0.9816 1.2009 8114TIP3 H295242 10.741 9.291 1.063 -0.4217 2.1039 -1.5732 8115TIP3 OH295243 0.127 0.888 10.229 -0.4672 -0.4257 0.7762 8115TIP3 H195244 0.210 0.906 10.184 -1.3884 -0.7244 -1.1650 8115TIP3 H295245 0.077 0.969 10.218 -0.7085 -0.5003 1.3056 8116TIP3 OH295246 5.068 12.022 14.895 0.2549 -0.1055 0.0182 8116TIP3 H195247 4.980 12.004 14.863 -0.4603 0.5891 1.4919 8116TIP3 H295248 5.125 11.996 14.823 -0.9422 -3.4130 0.0654 8117TIP3 OH295249 10.423 11.546 12.871 -0.3515 0.3089 -0.1021 8117TIP3 H195250 10.463 11.479 12.927 0.9393 0.3152 -0.9712 8117TIP3 H295251 10.382 11.497 12.800 0.2264 0.4150 -0.5117 8118TIP3 OH295252 2.027 1.663 11.537 0.4050 0.2527 0.1014 8118TIP3 H195253 1.956 1.720 11.567 -0.1945 -0.5040 0.1475 8118TIP3 H295254 2.086 1.656 11.612 -0.8041 -1.1808 0.9720 8119TIP3 OH295255 2.792 11.806 2.329 0.1245 -0.0065 -0.0446 8119TIP3 H195256 2.875 11.764 2.307 1.0494 0.4441 2.2382 8119TIP3 H295257 2.755 11.834 2.245 1.9869 -0.7545 -1.1611 8120TIP3 OH295258 2.662 0.613 1.092 -0.2527 0.0002 0.2563 8120TIP3 H195259 2.635 0.688 1.039 -1.9119 -0.5648 0.2281 8120TIP3 H295260 2.726 0.567 1.038 -0.9801 0.1240 -0.7511 8121TIP3 OH295261 11.814 4.604 10.575 0.1191 -0.6829 0.0122 8121TIP3 H195262 11.744 4.640 10.521 -1.5766 -2.1053 1.1531 8121TIP3 H295263 11.890 4.660 10.557 -1.2646 0.8521 -1.3343 8122TIP3 OH295264 2.053 7.016 6.372 -0.0993 0.0978 -0.3755 8122TIP3 H195265 2.016 7.091 6.326 -0.6989 -0.6263 -1.1169 8122TIP3 H295266 2.013 6.940 6.329 0.7356 -0.6509 0.1359 8123TIP3 OH295267 4.792 2.791 14.428 0.3004 -0.6186 -0.3041 8123TIP3 H195268 4.830 2.796 14.515 -0.3349 0.3089 -0.0629 8123TIP3 H295269 4.838 2.859 14.378 -0.3548 -0.1392 -0.2712 8124TIP3 OH295270 7.227 9.309 3.272 -0.3201 -0.4071 0.6531 8124TIP3 H195271 7.215 9.220 3.307 -0.4417 -1.0804 -1.0387 8124TIP3 H295272 7.205 9.302 3.179 -1.4883 1.6526 0.7112 8125TIP3 OH295273 2.728 3.429 11.024 0.1799 0.1589 0.1250 8125TIP3 H195274 2.633 3.415 11.028 0.1212 0.6887 0.8363 8125TIP3 H295275 2.743 3.466 10.937 -0.1988 -0.3311 -0.1608 8126TIP3 OH295276 4.288 7.953 5.473 -0.2828 -0.4099 0.6678 8126TIP3 H195277 4.364 7.898 5.487 -0.3442 -0.0910 2.4864 8126TIP3 H295278 4.323 8.042 5.469 -0.6566 0.0061 3.8435 8127TIP3 OH295279 4.852 7.584 4.149 -0.2863 -0.6934 0.0850 8127TIP3 H195280 4.763 7.552 4.139 0.0157 -1.6718 0.4017 8127TIP3 H295281 4.878 7.611 4.061 -0.8303 -0.5644 -0.0386 8128TIP3 OH295282 0.571 3.916 15.025 -0.3130 -0.1513 0.7757 8128TIP3 H195283 0.643 3.856 15.002 -0.1350 -0.3445 1.7731 8128TIP3 H295284 0.597 4.000 14.989 -1.7172 -1.1078 -2.8694 8129TIP3 OH295285 11.627 8.035 12.586 0.0799 0.0162 0.6714 8129TIP3 H195286 11.682 8.109 12.612 0.1189 0.4866 -0.6483 8129TIP3 H295287 11.620 8.043 12.491 -2.1906 -0.0762 0.7637 8130TIP3 OH295288 6.604 4.589 12.342 -0.6024 0.4897 -0.0045 8130TIP3 H195289 6.693 4.555 12.328 -1.1336 -1.1253 0.3127 8130TIP3 H295290 6.611 4.641 12.422 -0.4379 -1.8725 1.6201 8131TIP3 OH295291 10.781 7.644 4.558 -0.0963 -0.1241 -0.4291 8131TIP3 H195292 10.864 7.624 4.515 0.4790 1.2178 0.0203 8131TIP3 H295293 10.789 7.735 4.586 -1.4075 -0.2203 0.3530 8132TIP3 OH295294 10.755 6.041 11.895 -0.3447 -0.6151 -0.3078 8132TIP3 H195295 10.670 6.000 11.877 -0.6611 0.1493 -0.5652 8132TIP3 H295296 10.762 6.111 11.831 0.6727 -0.9316 -0.5485 8133TIP3 OH295297 5.962 10.654 9.414 -0.3748 0.6030 -0.0125 8133TIP3 H195298 6.043 10.683 9.455 -1.1169 0.5483 1.5847 8133TIP3 H295299 5.927 10.731 9.370 0.4394 0.6667 -0.5597 8134TIP3 OH295300 9.952 4.163 14.634 0.2811 0.0137 0.6583 8134TIP3 H195301 9.975 4.256 14.628 -1.3735 0.3878 -2.8641 8134TIP3 H295302 9.998 4.123 14.560 -2.3365 -1.0267 -0.5513 8135TIP3 OH295303 9.217 1.838 2.560 -0.1192 -0.1447 0.0262 8135TIP3 H195304 9.251 1.758 2.601 0.9469 -0.2544 -1.0251 8135TIP3 H295305 9.172 1.807 2.482 -0.0199 0.2512 -0.1882 8136TIP3 OH295306 10.127 7.930 5.096 0.8676 0.1137 0.2984 8136TIP3 H195307 10.061 7.936 5.027 0.7405 1.7455 0.5125 8136TIP3 H295308 10.102 7.853 5.148 -0.4420 0.2784 -0.0583 8137TIP3 OH295309 6.192 1.959 4.397 0.2218 0.7202 0.1608 8137TIP3 H195310 6.238 2.040 4.374 1.4474 -0.2321 -0.9221 8137TIP3 H295311 6.146 1.934 4.317 0.2709 0.0899 0.3230 8138TIP3 OH295312 3.530 4.107 15.179 -0.4876 0.1368 -0.3072 8138TIP3 H195313 3.583 4.034 15.146 1.3920 0.7290 1.2275 8138TIP3 H295314 3.536 4.099 15.274 -3.0035 0.4110 -0.0610 8139TIP3 OH295315 4.125 4.472 13.740 -0.0204 0.1751 0.0930 8139TIP3 H195316 4.164 4.385 13.749 0.0045 0.0063 -1.3067 8139TIP3 H295317 4.089 4.492 13.826 0.8345 -0.8003 0.6926 8140TIP3 OH295318 1.340 10.432 3.421 -0.5647 0.2967 0.0617 8140TIP3 H195319 1.271 10.405 3.360 0.4842 -0.0052 -1.0538 8140TIP3 H295320 1.373 10.515 3.385 0.7901 -0.4201 -0.4520 8141TIP3 OH295321 8.950 8.452 13.876 -0.2268 0.1355 -0.0752 8141TIP3 H195322 8.922 8.420 13.790 -0.3104 0.4319 -0.1612 8141TIP3 H295323 9.028 8.401 13.896 -0.1064 0.1835 -0.4084 8142TIP3 OH295324 8.036 9.549 5.108 -0.9824 0.4092 -0.1405 8142TIP3 H195325 7.975 9.592 5.168 -1.3028 0.1064 -0.2428 8142TIP3 H295326 8.064 9.470 5.155 -0.2388 0.8257 0.1308 8143TIP3 OH295327 7.749 11.094 5.122 0.4102 0.2785 -0.1167 8143TIP3 H195328 7.729 11.032 5.051 0.3610 0.2621 -0.0878 8143TIP3 H295329 7.843 11.081 5.138 0.5295 0.6270 -0.5124 8144TIP3 OH295330 2.776 9.398 10.827 0.1425 -0.0160 -0.5057 8144TIP3 H195331 2.784 9.480 10.777 0.0973 0.5212 0.3540 8144TIP3 H295332 2.856 9.349 10.805 0.1507 0.2357 -1.0559 8145TIP3 OH295333 4.908 3.043 12.861 -0.1964 -0.1611 0.7048 8145TIP3 H195334 4.861 2.969 12.902 0.1833 -0.6148 0.3309 8145TIP3 H295335 4.838 3.097 12.824 -0.3890 -1.6336 -1.2099 8146TIP3 OH295336 9.336 2.186 2.002 0.2096 -0.1965 0.2365 8146TIP3 H195337 9.245 2.202 1.979 0.5814 1.4642 -0.1900 8146TIP3 H295338 9.337 2.096 2.036 -1.7920 0.1860 1.4329 8147TIP3 OH295339 6.697 10.012 4.332 0.0556 0.5068 -0.2514 8147TIP3 H195340 6.767 9.964 4.377 -0.3192 -1.1452 -1.3210 8147TIP3 H295341 6.712 9.994 4.239 -1.2490 0.8721 -0.5566 8148TIP3 OH295342 11.325 12.020 13.911 -0.2601 -0.1275 -0.1577 8148TIP3 H195343 11.284 11.936 13.930 -1.6319 0.6928 0.6118 8148TIP3 H295344 11.371 12.006 13.828 -0.7977 -1.5075 -0.2434 8149TIP3 OH295345 6.138 0.995 2.989 -0.5326 -0.2077 -0.1002 8149TIP3 H195346 6.061 1.038 2.952 -0.5066 -0.9209 -1.0211 8149TIP3 H295347 6.210 1.020 2.931 0.3630 1.9162 1.7226 8150TIP3 OH295348 8.359 5.885 15.456 -0.0002 0.0962 -0.6729 8150TIP3 H195349 8.314 5.856 15.376 0.8131 1.0510 -1.5054 8150TIP3 H295350 8.362 5.807 0.050 -1.4133 -0.3466 -1.1706 8151TIP3 OH295351 8.927 2.541 10.408 0.2982 -0.3001 -0.0968 8151TIP3 H195352 8.952 2.453 10.435 0.5697 0.0814 0.9431 8151TIP3 H295353 8.920 2.591 10.489 1.5637 0.9973 -0.7294 8152TIP3 OH295354 1.627 2.933 3.259 0.5786 -0.0764 -1.0713 8152TIP3 H195355 1.674 3.015 3.274 0.9509 -0.4569 -0.0598 8152TIP3 H295356 1.694 2.871 3.230 0.5111 -0.3250 -0.7099 8153TIP3 OH295357 10.673 1.958 3.773 -0.1378 0.1890 0.0577 8153TIP3 H195358 10.583 1.930 3.758 -0.2614 0.6482 -0.0695 8153TIP3 H295359 10.725 1.878 3.765 -0.3670 0.1555 -1.2850 8154TIP3 OH295360 8.425 11.869 12.409 0.0412 0.1511 0.1783 8154TIP3 H195361 8.519 11.853 12.397 0.1344 -1.3449 2.3207 8154TIP3 H295362 8.389 11.866 12.320 1.9427 0.3647 -0.6572 8155TIP3 OH295363 9.507 10.881 12.711 -0.3802 0.4859 -0.1768 8155TIP3 H195364 9.496 10.789 12.733 1.5976 0.3726 0.5201 8155TIP3 H295365 9.427 10.923 12.742 -0.8114 -0.8176 0.5472 8156TIP3 OH295366 1.435 11.075 1.565 -0.1286 0.2099 -0.3689 8156TIP3 H195367 1.468 11.120 1.643 -2.4044 -0.6223 1.1982 8156TIP3 H295368 1.344 11.103 1.558 0.4147 1.6029 -3.8452 8157TIP3 OH295369 8.607 11.102 14.805 -0.4332 0.0277 0.0354 8157TIP3 H195370 8.669 11.029 14.793 -1.8011 -0.9561 -1.3458 8157TIP3 H295371 8.521 11.063 14.789 -1.1713 2.0861 -1.3364 8158TIP3 OH295372 9.950 8.955 4.007 -0.6334 0.3388 0.0217 8158TIP3 H195373 9.957 9.005 3.926 -1.6728 -0.4091 -0.5610 8158TIP3 H295374 9.980 9.015 4.075 -2.4122 1.9902 -0.5698 8159TIP3 OH295375 7.612 1.347 12.064 0.4353 0.9799 0.3860 8159TIP3 H195376 7.610 1.277 12.129 1.0512 1.3440 0.8120 8159TIP3 H295377 7.645 1.423 12.113 3.5989 0.6206 -0.9572 8160TIP3 OH295378 11.821 3.338 4.592 -0.0444 -0.2028 0.2334 8160TIP3 H195379 11.816 3.295 4.507 1.2412 -0.8644 0.4646 8160TIP3 H295380 11.768 3.282 4.650 -0.4159 -0.0890 0.0078 8161TIP3 OH295381 2.418 6.447 14.862 -0.2998 -0.0018 0.0578 8161TIP3 H195382 2.449 6.505 14.931 -1.3628 -0.1655 0.6895 8161TIP3 H295383 2.402 6.505 14.787 0.4466 0.2349 0.0711 8162TIP3 OH295384 10.646 5.505 5.339 -0.4920 0.1824 0.3488 8162TIP3 H195385 10.558 5.502 5.302 -0.4299 -1.9660 0.2524 8162TIP3 H295386 10.638 5.464 5.425 0.4200 -0.1277 0.3015 8163TIP3 OH295387 5.463 11.323 0.669 0.3509 0.2595 -0.0261 8163TIP3 H195388 5.375 11.332 0.633 0.1700 -0.0197 0.3407 8163TIP3 H295389 5.520 11.319 0.592 0.0936 0.9157 -0.2512 8164TIP3 OH295390 10.726 5.570 5.678 0.6185 0.2330 -0.4983 8164TIP3 H195391 10.660 5.503 5.662 -1.1763 1.5707 0.8453 8164TIP3 H295392 10.799 5.523 5.717 -0.1407 -1.0875 -0.6220 8165TIP3 OH295393 11.075 0.167 11.271 -0.4306 0.0267 -0.5350 8165TIP3 H195394 11.142 0.208 11.327 0.3088 -0.6288 -0.9176 8165TIP3 H295395 11.004 0.145 11.331 -1.4386 2.9652 -0.4661 8166TIP3 OH295396 1.615 2.533 0.949 -0.4407 0.3624 -0.2667 8166TIP3 H195397 1.652 2.521 0.862 0.6503 1.5221 -0.0097 8166TIP3 H295398 1.525 2.560 0.934 0.4703 3.3511 -1.2442 8167TIP3 OH295399 7.191 2.609 3.052 0.2982 0.0239 -0.0126 8167TIP3 H195400 7.267 2.637 3.000 0.3616 -0.5500 -0.2399 8167TIP3 H295401 7.138 2.688 3.062 0.8192 0.3800 -0.0385 8168TIP3 OH295402 4.078 6.417 14.963 0.1870 0.0493 -0.2544 8168TIP3 H195403 4.035 6.452 15.041 0.0950 0.1860 -0.3659 8168TIP3 H295404 4.031 6.457 14.890 1.7429 1.7491 -0.3839 8169TIP3 OH295405 4.964 8.975 5.617 0.0335 0.2619 -0.0613 8169TIP3 H195406 4.976 9.058 5.662 -0.6436 1.4486 -1.9909 8169TIP3 H295407 5.035 8.970 5.554 -0.5017 -0.1645 -0.6396 8170TIP3 OH295408 5.603 3.375 11.551 0.0370 -0.0050 0.2267 8170TIP3 H195409 5.665 3.410 11.614 -0.0845 2.4032 -0.9024 8170TIP3 H295410 5.629 3.413 11.467 -2.1905 0.0899 -0.4857 8171TIP3 OH295411 2.426 7.087 13.557 -0.1148 0.3611 -0.0534 8171TIP3 H195412 2.515 7.056 13.545 0.6511 2.8903 -1.6687 8171TIP3 H295413 2.435 7.164 13.613 -1.1954 1.0602 -0.8231 8172TIP3 OH295414 10.185 7.057 2.499 -0.5608 0.3362 -0.5629 8172TIP3 H195415 10.214 6.967 2.516 2.1087 1.3358 0.5818 8172TIP3 H295416 10.109 7.046 2.441 0.1474 -2.6093 -1.1195 8173TIP3 OH295417 0.607 1.319 10.275 -0.5456 0.3698 -0.1007 8173TIP3 H195418 0.654 1.334 10.193 -0.1635 0.3432 0.1090 8173TIP3 H295419 0.601 1.224 10.282 0.4826 0.3230 0.4779 8174TIP3 OH295420 3.912 4.289 13.157 -0.3584 0.0990 -0.4895 8174TIP3 H195421 3.851 4.216 13.150 -0.6067 0.2754 -0.1681 8174TIP3 H295422 3.993 4.256 13.118 -0.3395 -0.4953 0.0264 8175TIP3 OH295423 6.099 1.808 9.332 -0.0540 -0.3640 -0.2314 8175TIP3 H195424 6.145 1.837 9.411 -0.1673 -0.2508 -0.2049 8175TIP3 H295425 6.167 1.800 9.266 -0.0048 -0.1323 -0.2106 8176TIP3 OH295426 10.894 4.447 10.634 0.5641 0.0530 -0.1328 8176TIP3 H195427 10.963 4.505 10.665 0.3735 0.6617 -0.8268 8176TIP3 H295428 10.909 4.438 10.540 -0.7667 0.8946 -0.4682 8177TIP3 OH295429 2.824 0.210 5.859 0.2672 0.1227 0.0699 8177TIP3 H195430 2.846 0.275 5.926 -1.5701 -0.3359 1.1700 8177TIP3 H295431 2.743 0.169 5.890 0.7266 -1.8765 -1.1901 8178TIP3 OH295432 6.435 11.710 13.646 0.1811 -0.3959 0.3736 8178TIP3 H195433 6.346 11.693 13.616 0.2936 0.3015 -0.4033 8178TIP3 H295434 6.428 11.791 13.696 0.6008 0.5158 -0.9721 8179TIP3 OH295435 4.099 8.492 14.971 0.2352 0.4456 0.3135 8179TIP3 H195436 4.153 8.562 15.008 -2.0932 2.7588 -0.3593 8179TIP3 H295437 4.110 8.501 14.876 0.2615 -0.4558 0.2197 8180TIP3 OH295438 5.805 5.179 1.597 -0.0634 -0.6106 0.4440 8180TIP3 H195439 5.779 5.206 1.685 0.8091 -0.9202 0.8058 8180TIP3 H295440 5.892 5.216 1.585 -0.5981 0.3158 -0.7088 8181TIP3 OH295441 5.961 8.563 5.398 -0.0209 -0.1580 0.0116 8181TIP3 H195442 6.027 8.633 5.393 0.3933 -0.6064 -1.0528 8181TIP3 H295443 5.881 8.608 5.426 0.6765 0.4240 1.1914 8182TIP3 OH295444 1.268 2.665 2.729 -0.8373 0.0203 -0.0521 8182TIP3 H195445 1.281 2.699 2.640 0.4397 0.6393 0.3468 8182TIP3 H295446 1.336 2.598 2.739 -1.4881 -0.6119 0.1929 8183TIP3 OH295447 11.524 10.428 5.853 0.4776 -0.0995 0.0193 8183TIP3 H195448 11.535 10.343 5.896 -0.0431 -0.8033 -1.1881 8183TIP3 H295449 11.610 10.450 5.818 0.6734 0.0050 0.5566 8184TIP3 OH295450 6.775 5.896 12.291 -0.0793 0.0585 -0.0024 8184TIP3 H195451 6.700 5.864 12.342 0.8342 -0.1029 1.2874 8184TIP3 H295452 6.804 5.821 12.240 -0.1453 -0.1690 0.2949 8185TIP3 OH295453 7.237 10.463 11.163 -0.1207 -0.6264 0.2244 8185TIP3 H195454 7.206 10.544 11.122 -2.1220 -1.1156 0.6905 8185TIP3 H295455 7.208 10.393 11.104 1.1099 -1.0681 0.1092 8186TIP3 OH295456 3.536 11.984 15.384 0.1804 0.0114 0.7970 8186TIP3 H195457 3.597 12.001 15.455 0.3710 -2.7117 1.3755 8186TIP3 H295458 3.487 11.907 15.412 -1.4702 0.3435 -0.9669 8187TIP3 OH295459 11.691 3.733 4.641 0.6319 -1.0875 -0.1133 8187TIP3 H195460 11.673 3.805 4.701 0.8344 -1.2000 0.0854 8187TIP3 H295461 11.727 3.775 4.563 -2.4765 -0.6117 -1.4458 8188TIP3 OH295462 10.384 9.851 3.312 -0.2724 -0.4348 -0.4153 8188TIP3 H195463 10.348 9.819 3.395 1.0408 -2.1654 -0.4672 8188TIP3 H295464 10.406 9.943 3.330 2.0571 -1.3085 1.9437 8189TIP3 OH295465 10.159 10.842 5.145 -0.0292 0.0367 -0.1189 8189TIP3 H195466 10.244 10.813 5.179 0.0151 -0.0325 -0.2896 8189TIP3 H295467 10.114 10.760 5.122 -1.1159 -0.1376 2.2268 8190TIP3 OH295468 11.604 2.396 13.534 -0.6646 -0.8666 -0.1784 8190TIP3 H195469 11.585 2.489 13.546 1.6034 0.0049 -2.5220 8190TIP3 H295470 11.667 2.375 13.603 -2.3530 -1.1678 1.3495 8191TIP3 OH295471 8.574 2.496 1.237 -0.0912 -0.1001 -0.6744 8191TIP3 H195472 8.504 2.506 1.303 1.3827 -0.2140 0.9757 8191TIP3 H295473 8.629 2.573 1.249 0.3546 -0.2660 -1.6026 8192TIP3 OH295474 7.478 3.476 15.384 0.3249 0.0516 1.0142 8192TIP3 H195475 7.495 3.559 15.339 -0.9138 0.6141 1.5657 8192TIP3 H295476 7.462 3.500 0.014 0.9073 -0.8988 1.3901 8193TIP3 OH295477 10.488 7.951 0.871 -0.4569 0.0506 -0.6235 8193TIP3 H195478 10.501 7.896 0.794 1.5648 0.3791 -0.5750 8193TIP3 H295479 10.527 7.901 0.943 -0.5079 0.6154 -0.1944 8194TIP3 OH295480 4.228 9.913 10.638 0.6082 -0.2216 -0.6395 8194TIP3 H195481 4.311 9.895 10.594 0.6960 3.1600 -2.1118 8194TIP3 H295482 4.250 9.973 10.709 -0.0826 -2.7193 1.9008 8195TIP3 OH295483 9.418 9.098 3.631 -0.2538 -0.4651 -0.5720 8195TIP3 H195484 9.465 9.082 3.548 -1.2789 1.9745 -1.7075 8195TIP3 H295485 9.488 9.116 3.694 0.4823 0.0065 -1.4853 8196TIP3 OH295486 12.078 12.120 13.330 -0.0556 0.0701 0.2988 8196TIP3 H195487 0.016 12.091 13.262 -2.1859 1.4710 -2.4502 8196TIP3 H295488 12.016 0.052 13.283 -2.1766 0.4643 3.3128 8197TIP3 OH295489 12.113 11.970 11.769 -0.4579 0.4087 0.0209 8197TIP3 H195490 12.039 11.987 11.711 0.4883 -1.0678 -1.7190 8197TIP3 H295491 12.112 11.875 11.782 0.0947 0.5722 1.4260 8198TIP3 OH295492 1.504 0.672 13.478 0.1081 -0.1106 0.4721 8198TIP3 H195493 1.517 0.760 13.444 0.1467 0.0874 0.9991 8198TIP3 H295494 1.454 0.627 13.409 2.8831 -0.7115 -1.3413 8199TIP3 OH295495 3.647 0.888 13.529 -0.3210 0.2369 0.0389 8199TIP3 H195496 3.568 0.849 13.567 1.0531 -2.5483 0.3563 8199TIP3 H295497 3.619 0.922 13.444 -1.7693 -1.2027 -0.1084 8200TIP3 OH295498 6.957 8.386 14.011 -0.9650 -0.2226 0.5477 8200TIP3 H195499 6.906 8.306 13.998 0.0514 -1.2726 2.5342 8200TIP3 H295500 7.045 8.355 14.034 -0.9135 1.3745 2.8757 8201TIP3 OH295501 11.467 3.480 5.510 0.5682 0.3479 0.4928 8201TIP3 H195502 11.521 3.401 5.505 1.8540 1.2822 -2.0504 8201TIP3 H295503 11.380 3.448 5.536 1.7813 -1.4566 2.6469 8202TIP3 OH295504 2.646 1.448 4.558 0.5860 -0.3999 -0.3575 8202TIP3 H195505 2.695 1.526 4.530 -0.2062 -0.1272 -1.0357 8202TIP3 H295506 2.714 1.384 4.581 1.3070 -0.3800 -2.2471 8203TIP3 OH295507 11.678 5.289 13.557 0.2136 -0.0170 -0.1494 8203TIP3 H195508 11.632 5.286 13.474 0.2338 0.8221 -0.2040 8203TIP3 H295509 11.626 5.236 13.616 -1.6887 2.0732 0.2001 8204TIP3 OH295510 7.196 11.059 12.032 -0.0883 0.3322 -0.0786 8204TIP3 H195511 7.227 11.100 12.113 -0.9200 -0.1663 0.5090 8204TIP3 H295512 7.142 11.125 11.990 -0.2295 0.3496 0.1308 8205TIP3 OH295513 5.568 2.363 4.212 0.3081 0.1941 -0.4475 8205TIP3 H195514 5.629 2.428 4.245 -2.3276 1.7820 1.7175 8205TIP3 H295515 5.558 2.300 4.283 0.5944 -0.9572 -1.3930 8206TIP3 OH295516 0.399 11.993 11.447 -0.1702 0.6714 -0.2770 8206TIP3 H195517 0.316 12.039 11.459 -0.3444 0.0943 0.8466 8206TIP3 H295518 0.424 12.013 11.357 -2.7928 -1.1198 -1.5538 8207TIP3 OH295519 6.172 2.546 15.178 0.2166 -0.6343 0.2571 8207TIP3 H195520 6.154 2.457 15.147 -1.5719 0.3488 -1.8462 8207TIP3 H295521 6.102 2.563 15.242 -0.9454 0.0197 -1.1229 8208TIP3 OH295522 9.935 5.570 4.703 0.0248 0.0622 0.3736 8208TIP3 H195523 9.994 5.592 4.631 -0.3548 -1.1337 -0.3349 8208TIP3 H295524 9.851 5.608 4.676 0.0936 0.4156 0.6443 8209TIP3 OH295525 5.976 0.221 9.438 -0.2603 0.6732 0.1679 8209TIP3 H195526 5.890 0.247 9.472 -1.0046 -0.8294 -0.4967 8209TIP3 H295527 5.997 0.288 9.373 -1.9622 -0.0798 -1.2297 8210TIP3 OH295528 4.269 4.703 0.676 -0.3705 0.4341 -0.0035 8210TIP3 H195529 4.189 4.736 0.716 -1.3475 0.1005 -1.6052 8210TIP3 H295530 4.339 4.749 0.722 -1.4144 0.1136 2.0146 8211TIP3 OH295531 6.261 10.163 0.910 -0.1072 0.2046 -0.2785 8211TIP3 H195532 6.229 10.073 0.906 0.4744 -0.0702 0.7478 8211TIP3 H295533 6.323 10.163 0.983 0.2320 1.3379 -0.5424 8212TIP3 OH295534 2.365 9.273 12.899 -0.1769 -0.0587 -0.6395 8212TIP3 H195535 2.429 9.201 12.889 -2.7449 -2.5398 -0.5083 8212TIP3 H295536 2.362 9.290 12.993 -0.3417 -0.5503 -0.5547 8213TIP3 OH295537 0.143 6.209 3.928 -0.2088 0.1768 0.9640 8213TIP3 H195538 0.119 6.300 3.907 1.2195 0.7408 1.6446 8213TIP3 H295539 0.148 6.165 3.843 -0.8852 0.7365 0.6232 8214TIP3 OH295540 3.120 11.666 10.078 0.4743 0.5286 -0.1558 8214TIP3 H195541 3.165 11.702 10.002 -0.0185 -0.4159 -0.9166 8214TIP3 H295542 3.043 11.622 10.043 0.5226 -0.3992 0.8174 8215TIP3 OH295543 11.772 2.513 14.684 -0.3415 -0.3451 -0.6927 8215TIP3 H195544 11.760 2.556 14.599 3.3193 0.0057 -1.2049 8215TIP3 H295545 11.854 2.464 14.674 0.1825 -0.3724 2.6005 8216TIP3 OH295546 11.344 6.633 5.613 -0.7831 0.1442 -0.7382 8216TIP3 H195547 11.296 6.608 5.692 0.5793 1.1753 0.4663 8216TIP3 H295548 11.436 6.632 5.640 -0.2055 -0.3135 -2.5653 8217TIP3 OH295549 10.708 4.292 3.952 0.1907 0.3194 -0.0695 8217TIP3 H195550 10.642 4.238 3.995 0.3088 -0.3602 -0.7325 8217TIP3 H295551 10.666 4.320 3.870 0.6921 -0.0339 -0.4470 8218TIP3 OH295552 0.588 6.454 10.580 0.5890 -0.4048 -0.1032 8218TIP3 H195553 0.525 6.382 10.571 -0.2125 -0.1291 2.4481 8218TIP3 H295554 0.673 6.411 10.588 0.4748 -0.9021 -1.3707 8219TIP3 OH295555 2.861 6.873 6.016 -0.2699 0.0834 0.2700 8219TIP3 H195556 2.823 6.961 6.015 -0.3497 0.0488 -0.7744 8219TIP3 H295557 2.940 6.881 5.962 -1.5225 -1.0048 -1.8495 8220TIP3 OH295558 0.526 1.522 12.302 0.0739 0.3630 -0.4834 8220TIP3 H195559 0.598 1.470 12.266 0.0778 0.6125 -0.8406 8220TIP3 H295560 0.534 1.512 12.397 -0.3178 -0.8145 -0.5613 8221TIP3 OH295561 7.220 4.833 15.409 0.1814 0.0278 -0.1359 8221TIP3 H195562 7.154 4.854 0.014 0.3487 -0.9257 0.3615 8221TIP3 H295563 7.172 4.835 15.326 -0.6178 -1.1765 0.2663 8222TIP3 OH295564 9.589 2.881 4.267 0.1050 -0.0460 -0.4172 8222TIP3 H195565 9.641 2.801 4.276 0.1978 0.1546 1.2187 8222TIP3 H295566 9.498 2.853 4.276 0.2037 0.2131 2.6433 8223TIP3 OH295567 4.693 7.961 13.720 -0.3478 1.0682 -0.0822 8223TIP3 H195568 4.787 7.971 13.708 -0.0828 -0.6056 0.4007 8223TIP3 H295569 4.658 7.958 13.631 0.0310 1.7016 -0.2658 8224TIP3 OH295570 1.103 5.301 11.578 0.3064 0.5766 0.4920 8224TIP3 H195571 1.118 5.243 11.504 2.1893 0.4355 0.9420 8224TIP3 H295572 1.163 5.374 11.564 -0.7034 1.5271 0.8959 8225TIP3 OH295573 11.735 5.624 3.821 -0.1342 -0.4830 0.5369 8225TIP3 H195574 11.812 5.566 3.820 -0.3330 -0.7350 -0.2891 8225TIP3 H295575 11.692 5.610 3.737 -1.2114 -0.4997 1.0708 8226TIP3 OH295576 0.623 7.064 11.899 -0.1217 -0.1605 -0.0223 8226TIP3 H195577 0.691 7.059 11.966 -1.5622 -0.1033 1.4958 8226TIP3 H295578 0.569 6.986 11.913 -0.8949 0.2555 -0.5966 8227TIP3 OH295579 5.528 4.984 4.935 -0.4768 0.2114 0.2065 8227TIP3 H195580 5.600 4.942 4.889 0.9164 1.5005 1.1290 8227TIP3 H295581 5.542 5.078 4.921 -1.7114 0.5049 0.8018 8228TIP3 OH295582 9.026 3.654 4.370 0.4564 0.6057 -0.6456 8228TIP3 H195583 9.001 3.742 4.343 1.5298 0.5829 -1.8593 8228TIP3 H295584 8.972 3.635 4.446 -0.9319 1.6971 -1.3174 8229TIP3 OH295585 11.538 9.994 14.169 0.6790 -0.2635 0.3270 8229TIP3 H195586 11.449 9.972 14.141 0.9397 -0.1193 -0.6754 8229TIP3 H295587 11.586 10.004 14.087 1.2207 1.3198 0.7941 8230TIP3 OH295588 8.165 11.587 3.037 0.0003 -0.2383 -0.0841 8230TIP3 H195589 8.222 11.639 3.093 -2.1810 0.4171 1.6667 8230TIP3 H295590 8.196 11.497 3.047 0.6352 0.0827 0.9181 8231TIP3 OH295591 4.580 0.795 15.216 -0.2186 -0.3390 -0.2420 8231TIP3 H195592 4.668 0.790 15.180 -0.3811 0.7327 -0.8348 8231TIP3 H295593 4.581 0.875 15.269 -1.1818 0.3620 -1.2477 8232TIP3 OH295594 3.930 5.903 15.425 -0.0336 -0.0167 -0.0581 8232TIP3 H195595 3.881 5.822 15.412 1.0366 -0.7030 0.0674 8232TIP3 H295596 3.866 5.972 15.407 -0.4603 -0.8768 -2.1769 8233TIP3 OH295597 10.947 10.553 3.111 0.1992 0.1183 -0.7958 8233TIP3 H195598 10.939 10.532 3.018 -0.6545 0.4272 -0.7918 8233TIP3 H295599 10.943 10.648 3.116 -0.3396 0.0780 -0.3854 8234TIP3 OH295600 6.304 1.106 10.668 0.1918 0.5666 0.0249 8234TIP3 H195601 6.358 1.179 10.637 0.4516 0.2138 -0.3567 8234TIP3 H295602 6.356 1.065 10.737 0.6797 -0.1225 -0.7281 8235TIP3 OH295603 7.664 6.020 5.335 0.3316 0.2495 0.3877 8235TIP3 H195604 7.612 6.044 5.257 0.1286 2.2329 1.0725 8235TIP3 H295605 7.717 5.947 5.306 -2.7188 -1.8610 -0.4235 8236TIP3 OH295606 5.538 2.817 11.890 -0.9705 -0.2093 -0.6353 8236TIP3 H195607 5.581 2.745 11.843 -1.7094 0.3315 -2.2128 8236TIP3 H295608 5.519 2.781 11.976 0.5435 -1.2092 -0.6811 8237TIP3 OH295609 11.104 5.368 4.123 -0.0852 -0.0876 0.2750 8237TIP3 H195610 11.010 5.352 4.131 -0.4298 0.5453 -1.7998 8237TIP3 H295611 11.135 5.299 4.064 0.8120 -0.4282 1.1234 8238TIP3 OH295612 11.256 3.967 12.779 -0.0529 -0.3317 -0.1586 8238TIP3 H195613 11.284 4.001 12.694 1.0761 0.4776 0.5115 8238TIP3 H295614 11.298 3.881 12.785 -0.1780 -0.4145 -0.4305 8239TIP3 OH295615 0.367 3.059 5.220 0.0950 0.7246 0.3248 8239TIP3 H195616 0.378 2.968 5.191 -1.0258 1.1040 -1.4318 8239TIP3 H295617 0.356 3.052 5.315 -1.1092 -1.1129 0.1034 8240TIP3 OH295618 10.881 11.096 4.256 0.4591 -0.0114 -0.0801 8240TIP3 H195619 10.916 11.015 4.293 0.6889 -0.0309 -0.3351 8240TIP3 H295620 10.924 11.166 4.304 0.7480 -0.0364 -0.3023 8241TIP3 OH295621 1.893 0.667 0.318 -0.9670 0.5395 0.3463 8241TIP3 H195622 1.908 0.623 0.234 -0.5150 1.5082 -0.0990 8241TIP3 H295623 1.799 0.682 0.321 -0.9667 0.6299 -0.0560 8242TIP3 OH295624 5.252 7.561 10.379 -0.3315 0.4497 0.2558 8242TIP3 H195625 5.312 7.510 10.325 -0.7140 0.5245 -0.2444 8242TIP3 H295626 5.306 7.631 10.416 -0.1735 0.7009 -0.4388 8243TIP3 OH295627 4.516 5.044 2.124 0.3041 0.3669 0.4052 8243TIP3 H195628 4.509 4.981 2.053 2.8253 -0.0063 0.3829 8243TIP3 H295629 4.457 5.115 2.100 0.7772 0.0570 -1.8590 8244TIP3 OH295630 2.935 2.711 1.029 0.5583 -0.0242 -0.2010 8244TIP3 H195631 2.989 2.639 0.995 0.4013 -0.6658 0.8706 8244TIP3 H295632 2.847 2.693 0.995 0.5093 -0.3714 0.1039 8245TIP3 OH295633 1.902 3.654 5.019 0.1425 -0.3064 0.0069 8245TIP3 H195634 1.830 3.709 5.051 -0.2982 -0.9980 0.2571 8245TIP3 H295635 1.878 3.566 5.049 0.1031 -0.8624 -1.5927 8246TIP3 OH295636 3.091 1.682 3.147 -0.3978 0.2656 -0.1260 8246TIP3 H195637 3.068 1.709 3.236 0.0979 0.4089 -0.0372 8246TIP3 H295638 3.152 1.749 3.117 0.9786 -0.8094 0.1543 8247TIP3 OH295639 10.292 1.629 12.903 0.2601 0.2610 -0.2048 8247TIP3 H195640 10.293 1.567 12.976 0.4674 0.6066 0.0909 8247TIP3 H295641 10.271 1.575 12.826 -2.3905 0.2691 0.4310 8248TIP3 OH295642 11.027 6.664 10.790 -0.1205 -0.0001 0.0361 8248TIP3 H195643 10.970 6.587 10.785 -1.7354 1.0962 0.7642 8248TIP3 H295644 11.093 6.649 10.722 -3.0832 0.0964 -3.1612 8249TIP3 OH295645 0.375 6.693 3.016 0.1012 -0.5059 -0.2572 8249TIP3 H195646 0.417 6.611 3.042 -1.2490 -1.4165 -0.8586 8249TIP3 H295647 0.326 6.719 3.094 -0.8293 -1.1867 -0.5975 8250TIP3 OH295648 1.682 1.290 5.115 -0.0472 0.8267 -0.1980 8250TIP3 H195649 1.666 1.352 5.045 1.2243 2.2570 0.7255 8250TIP3 H295650 1.635 1.325 5.190 0.3525 0.4666 0.2304 8251TIP3 OH295651 6.409 3.979 2.079 0.1969 0.3784 0.6297 8251TIP3 H195652 6.381 3.892 2.108 -0.6782 0.2206 -0.6047 8251TIP3 H295653 6.504 3.976 2.081 0.1732 0.0256 2.3888 8252TIP3 OH295654 10.599 3.365 12.128 0.1027 0.1557 -0.1070 8252TIP3 H195655 10.543 3.414 12.188 -1.0155 -0.6630 -0.4397 8252TIP3 H295656 10.604 3.419 12.050 0.5513 0.6538 0.2535 8253TIP3 OH295657 2.110 10.755 6.020 -0.1377 -0.1342 -0.5343 8253TIP3 H195658 2.035 10.742 6.078 0.7807 -0.3319 0.6520 8253TIP3 H295659 2.153 10.834 6.054 0.4216 -0.2510 -0.9513 8254TIP3 OH295660 7.754 4.119 9.772 0.2354 -0.6643 0.1116 8254TIP3 H195661 7.683 4.062 9.745 -2.1609 1.4439 1.5021 8254TIP3 H295662 7.715 4.206 9.778 2.5177 0.3627 2.4466 8255TIP3 OH295663 3.226 10.092 5.170 0.1454 -0.1730 0.2516 8255TIP3 H195664 3.222 10.145 5.090 -0.0357 1.7502 1.4568 8255TIP3 H295665 3.181 10.011 5.147 -0.9743 0.7941 -1.2501 8256TIP3 OH295666 7.109 6.965 12.915 0.6529 0.1016 0.0062 8256TIP3 H195667 7.195 7.005 12.923 -0.1928 1.8848 0.8600 8256TIP3 H295668 7.084 6.946 13.006 -0.0428 0.0378 -0.1967 8257TIP3 OH295669 4.182 11.850 5.327 -0.1301 0.2126 0.2948 8257TIP3 H195670 4.102 11.887 5.364 0.2645 -0.3664 1.8270 8257TIP3 H295671 4.242 11.844 5.402 1.4858 0.9576 -0.8757 8258TIP3 OH295672 7.330 10.762 3.136 -0.0593 0.1239 -0.2741 8258TIP3 H195673 7.301 10.676 3.103 1.9961 -2.2043 3.2981 8258TIP3 H295674 7.269 10.783 3.207 0.2866 0.9120 -0.1989 8259TIP3 OH295675 2.566 4.959 12.658 0.0590 0.2326 -0.4028 8259TIP3 H195676 2.600 5.016 12.727 0.5206 0.7118 -1.0136 8259TIP3 H295677 2.475 4.988 12.646 0.3308 0.9577 -0.8030 8260TIP3 OH295678 1.277 9.088 14.124 -0.2423 -0.0241 -0.5149 8260TIP3 H195679 1.206 9.119 14.068 0.5694 -0.2907 -1.7424 8260TIP3 H295680 1.332 9.166 14.138 1.2001 -0.5261 -2.6907 8261TIP3 OH295681 10.295 3.904 11.708 -0.1291 -0.9260 -0.2201 8261TIP3 H195682 10.228 3.879 11.772 -0.4003 1.2016 0.4029 8261TIP3 H295683 10.335 3.983 11.744 2.2706 -1.7248 -0.9379 8262TIP3 OH295684 7.349 5.763 15.262 0.3193 -0.0362 0.4576 8262TIP3 H195685 7.257 5.765 15.234 0.7200 0.8692 -0.8494 8262TIP3 H295686 7.346 5.723 15.349 -1.0633 -2.2468 -0.5007 8263TIP3 OH295687 3.875 8.782 14.991 0.0779 -0.4365 -0.6045 8263TIP3 H195688 3.907 8.864 14.955 -1.0846 1.7335 2.7686 8263TIP3 H295689 3.787 8.773 14.954 0.6660 -0.9183 -1.9567 8264TIP3 OH295690 5.636 4.758 11.587 -0.4880 0.4907 0.8948 8264TIP3 H195691 5.684 4.838 11.608 1.2971 -0.1962 -0.2738 8264TIP3 H295692 5.673 4.692 11.646 2.1012 -0.6534 -1.7252 8265TIP3 OH295693 10.736 5.244 4.871 -0.0591 0.6057 0.0252 8265TIP3 H195694 10.683 5.323 4.868 1.4852 1.6636 -0.7659 8265TIP3 H295695 10.749 5.219 4.780 -2.4816 -2.0152 0.2625 8266TIP3 OH295696 4.961 12.095 13.700 0.5410 0.0342 0.3113 8266TIP3 H195697 5.026 12.087 13.770 0.6798 -0.3543 0.1380 8266TIP3 H295698 5.009 0.010 13.627 0.8135 -1.1090 -0.1289 8267TIP3 OH295699 10.087 6.962 2.237 -0.0604 -0.2299 -0.0672 8267TIP3 H195700 10.126 7.000 2.158 -0.3305 -0.4945 -0.3284 8267TIP3 H295701 10.091 6.868 2.223 -1.7462 -0.2547 -0.5794 8268TIP3 OH295702 10.621 6.458 5.108 0.1880 -0.3377 0.1454 8268TIP3 H195703 10.683 6.511 5.157 -0.7190 3.0778 -2.0680 8268TIP3 H295704 10.542 6.456 5.164 0.2115 0.7515 0.2313 8269TIP3 OH295705 8.621 7.833 11.040 -0.3077 -0.0077 0.4138 8269TIP3 H195706 8.683 7.855 10.971 -0.0489 1.4664 1.0703 8269TIP3 H295707 8.676 7.800 11.111 -0.3910 0.1709 0.5618 8270TIP3 OH295708 4.521 2.915 2.761 -0.1948 0.0847 -1.0002 8270TIP3 H195709 4.547 2.859 2.688 -2.2655 -2.1957 -0.1206 8270TIP3 H295710 4.451 2.971 2.726 -0.3064 -0.1107 -1.0887 8271TIP3 OH295711 4.944 3.645 5.134 0.3515 -0.2469 -0.3425 8271TIP3 H195712 4.928 3.735 5.106 0.3438 -0.1483 -0.0207 8271TIP3 H295713 5.039 3.633 5.123 0.4305 -0.0366 0.0928 8272TIP3 OH295714 4.222 3.582 12.860 0.2130 0.1272 -0.0084 8272TIP3 H195715 4.234 3.558 12.952 2.4527 -1.4311 -0.6143 8272TIP3 H295716 4.252 3.673 12.854 0.1587 0.1999 0.7700 8273TIP3 OH295717 7.580 6.063 12.291 -0.4368 0.4064 0.0274 8273TIP3 H195718 7.658 6.119 12.283 -1.2823 1.4700 -1.2943 8273TIP3 H295719 7.615 5.974 12.297 0.9324 1.0074 1.7086 8274TIP3 OH295720 11.215 10.921 1.457 0.3890 0.5940 -0.2274 8274TIP3 H195721 11.241 10.835 1.491 -0.1506 1.0091 1.3341 8274TIP3 H295722 11.158 10.957 1.525 1.1518 2.4819 -0.5349 8275TIP3 OH295723 7.315 9.005 3.425 -0.4047 0.6179 -0.0296 8275TIP3 H195724 7.387 9.029 3.483 0.3146 0.4784 -0.8452 8275TIP3 H295725 7.353 9.007 3.337 -0.9393 -1.1072 -0.3389 8276TIP3 OH295726 2.098 1.207 4.675 -0.0710 -0.3089 -0.4218 8276TIP3 H195727 2.009 1.212 4.711 -0.3320 -0.5910 -1.0164 8276TIP3 H295728 2.151 1.258 4.737 -1.0472 1.9119 -1.2817 8277TIP3 OH295729 2.928 9.794 10.459 -0.0749 0.1817 0.4730 8277TIP3 H195730 2.895 9.710 10.489 -0.9378 0.9653 1.7999 8277TIP3 H295731 3.004 9.812 10.514 -0.7168 0.8929 1.1509 8278TIP3 OH295732 9.900 12.051 4.590 -0.3952 -0.5099 0.0910 8278TIP3 H195733 9.906 12.092 4.676 0.9211 -1.4911 0.4898 8278TIP3 H295734 9.844 11.975 4.603 -1.0819 -0.0640 -0.1783 8279TIP3 OH295735 0.898 2.699 2.066 -0.8209 0.9383 0.3147 8279TIP3 H195736 0.964 2.643 2.106 1.0868 2.6111 -0.3309 8279TIP3 H295737 0.881 2.659 1.981 1.2236 1.7627 -0.5374 8280TIP3 OH295738 1.294 5.157 0.718 -0.4922 -0.3130 0.3000 8280TIP3 H195739 1.207 5.182 0.749 -1.6664 -1.2549 -1.9961 8280TIP3 H295740 1.328 5.099 0.787 -1.6192 0.1303 1.2742 8281TIP3 OH295741 4.981 2.325 1.184 0.2210 -0.4631 0.3188 8281TIP3 H195742 5.071 2.294 1.175 0.3632 -0.0336 0.2232 8281TIP3 H295743 4.986 2.389 1.255 -0.2032 -1.1784 1.0128 8282TIP3 OH295744 4.032 10.568 13.155 -0.0616 0.4462 0.4904 8282TIP3 H195745 3.945 10.556 13.193 -0.3509 0.5974 -0.1096 8282TIP3 H295746 4.070 10.480 13.154 -0.3966 0.3033 0.3139 8283TIP3 OH295747 8.287 9.434 13.710 0.2681 -0.3911 0.4923 8283TIP3 H195748 8.345 9.492 13.759 0.9144 0.4028 -1.1378 8283TIP3 H295749 8.210 9.423 13.766 0.9038 0.5931 1.5948 8284TIP3 OH295750 1.602 11.412 3.010 0.6710 -0.3887 0.1886 8284TIP3 H195751 1.547 11.377 3.080 -0.5226 0.9310 -0.0295 8284TIP3 H295752 1.635 11.335 2.964 -0.9712 -1.2634 0.3749 8285TIP3 OH295753 2.944 0.180 14.344 -0.1281 -0.1121 -0.4404 8285TIP3 H195754 2.901 0.141 14.420 0.2715 -1.5958 -0.9359 8285TIP3 H295755 3.037 0.159 14.357 0.1251 0.8789 -0.6258 8286TIP3 OH295756 3.664 11.818 2.897 0.4970 0.0911 -0.5078 8286TIP3 H195757 3.650 11.904 2.937 0.7677 0.7397 -1.7699 8286TIP3 H295758 3.591 11.765 2.928 0.3009 0.7862 0.2564 8287TIP3 OH295759 4.118 0.151 14.027 -0.2498 -0.1589 1.0353 8287TIP3 H195760 4.123 0.103 14.110 -1.5788 -1.2791 0.5211 8287TIP3 H295761 4.156 0.237 14.046 -0.8521 -0.2590 2.9089 8288TIP3 OH295762 7.851 3.380 1.638 -0.0701 -0.2616 -0.1652 8288TIP3 H195763 7.797 3.388 1.716 1.9627 1.2276 1.2088 8288TIP3 H295764 7.827 3.456 1.584 -0.1435 -0.2305 -0.0892 8289TIP3 OH295765 8.262 11.497 15.085 -0.2338 -0.7656 0.2196 8289TIP3 H195766 8.198 11.468 15.150 0.3621 1.0830 1.7367 8289TIP3 H295767 8.347 11.477 15.125 0.1464 0.1126 -0.1267 8290TIP3 OH295768 6.875 3.622 0.045 -0.0721 0.1482 0.4143 8290TIP3 H195769 6.816 3.548 0.057 1.0942 -1.3323 -1.9999 8290TIP3 H295770 6.926 3.626 0.126 -0.5352 -1.3701 0.8227 8291TIP3 OH295771 0.513 4.021 10.528 0.0756 0.1684 -0.7276 8291TIP3 H195772 0.559 4.083 10.585 0.6414 0.1013 -1.0992 8291TIP3 H295773 0.421 4.039 10.541 0.2284 0.7432 -0.4445 8292TIP3 OH295774 10.358 9.054 12.441 -0.6885 -0.1236 0.3399 8292TIP3 H195775 10.441 9.032 12.400 -0.9629 1.8967 -1.4584 8292TIP3 H295776 10.377 9.131 12.494 -1.4027 0.4075 -0.1542 8293TIP3 OH295777 9.381 6.584 1.667 0.2849 0.8699 0.3552 8293TIP3 H195778 9.377 6.490 1.684 -3.3342 0.6559 -0.8660 8293TIP3 H295779 9.457 6.595 1.611 0.7636 -1.3169 0.4699 8294TIP3 OH295780 9.027 4.285 13.921 0.2444 0.3178 -0.3161 8294TIP3 H195781 8.953 4.329 13.961 1.3306 0.9604 1.0911 8294TIP3 H295782 9.035 4.203 13.969 0.4606 0.2638 -0.4410 8295TIP3 OH295783 2.927 12.104 1.566 0.4038 0.1344 0.4571 8295TIP3 H195784 2.953 12.022 1.609 0.1725 0.0692 0.4729 8295TIP3 H295785 2.893 0.035 1.636 -0.1439 -0.0408 0.3273 8296TIP3 OH295786 9.457 9.395 4.983 -0.1567 0.0017 -0.1803 8296TIP3 H195787 9.418 9.360 4.902 -2.9191 1.7815 0.2200 8296TIP3 H295788 9.456 9.322 5.044 1.8356 -1.3354 -1.6230 8297TIP3 OH295789 7.686 0.422 9.468 0.2617 -0.1669 -0.2179 8297TIP3 H195790 7.747 0.404 9.396 0.7311 -0.7710 0.3197 8297TIP3 H295791 7.606 0.450 9.424 0.5709 -0.4270 -0.9776 8298TIP3 OH295792 6.058 0.682 9.377 0.0398 -0.0915 -0.1473 8298TIP3 H195793 5.974 0.727 9.383 -0.7236 -1.4367 -0.4846 8298TIP3 H295794 6.109 0.716 9.452 -1.0145 0.2767 0.4180 8299TIP3 OH295795 11.762 0.248 3.604 -0.1935 0.4833 0.2785 8299TIP3 H195796 11.759 0.336 3.568 -0.5887 0.5879 0.5572 8299TIP3 H295797 11.682 0.206 3.571 -0.5515 0.5759 1.0038 8300TIP3 OH295798 7.237 10.101 12.587 0.7452 -0.1423 0.6645 8300TIP3 H195799 7.163 10.157 12.609 0.8412 -0.4058 1.7208 8300TIP3 H295800 7.285 10.149 12.520 -0.6147 -0.1738 -0.3715 8301TIP3 OH295801 10.204 8.312 11.321 -0.4650 0.5834 -0.7793 8301TIP3 H195802 10.287 8.343 11.358 -0.2211 0.0728 -0.8882 8301TIP3 H295803 10.177 8.382 11.262 0.2140 0.4771 -1.2249 8302TIP3 OH295804 6.211 4.758 11.360 0.1270 0.1990 -1.0554 8302TIP3 H195805 6.236 4.701 11.288 0.6381 1.8388 -2.2171 8302TIP3 H295806 6.293 4.798 11.390 -0.0023 -0.7757 0.7677 8303TIP3 OH295807 8.651 10.200 0.493 -0.2526 0.1855 -0.0509 8303TIP3 H195808 8.656 10.186 0.587 -0.5292 -0.3445 -0.1129 8303TIP3 H295809 8.563 10.170 0.469 -0.2062 0.3783 -0.4679 8304TIP3 OH295810 7.555 0.636 0.960 0.6383 -0.1748 -0.1364 8304TIP3 H195811 7.621 0.626 0.892 1.8323 -2.3358 1.2333 8304TIP3 H295812 7.509 0.552 0.961 2.0987 -1.1021 3.0583 8305TIP3 OH295813 9.679 8.271 11.758 0.4767 -0.3823 0.5030 8305TIP3 H195814 9.595 8.226 11.758 0.7500 -0.9107 1.3354 8305TIP3 H295815 9.657 8.362 11.780 0.2005 -0.7076 1.6663 8306TIP3 OH295816 11.735 1.436 5.334 0.4936 0.6661 0.2943 8306TIP3 H195817 11.812 1.381 5.322 0.6663 1.1551 -1.0038 8306TIP3 H295818 11.666 1.392 5.286 0.4774 1.2543 -0.2353 8307TIP3 OH295819 9.044 10.803 10.044 0.2377 0.2182 -0.2961 8307TIP3 H195820 8.982 10.731 10.053 3.1145 -2.3197 1.5585 8307TIP3 H295821 9.009 10.856 9.972 -3.2323 -1.7400 -0.2843 8308TIP3 OH295822 4.155 2.746 2.589 -0.1065 -0.2429 -0.0409 8308TIP3 H195823 4.080 2.746 2.530 -0.8241 0.4923 0.8356 8308TIP3 H295824 4.184 2.837 2.591 -0.0197 -0.2759 0.6133 8309TIP3 OH295825 11.104 6.016 15.055 -0.3033 -0.2340 0.0926 8309TIP3 H195826 11.194 5.983 15.050 0.0388 0.6792 0.0755 8309TIP3 H295827 11.076 6.024 14.964 0.6449 2.2141 -0.0593 8310TIP3 OH295828 2.241 1.174 6.287 -0.1961 -0.2348 0.3636 8310TIP3 H195829 2.313 1.119 6.318 -0.5437 -0.1253 1.4167 8310TIP3 H295830 2.281 1.260 6.271 0.2537 -0.6543 -0.8248 8311TIP3 OH295831 0.248 3.261 12.284 0.0244 0.1659 -0.0150 8311TIP3 H195832 0.292 3.344 12.303 -0.0574 0.1041 0.4709 8311TIP3 H295833 0.213 3.233 12.369 0.6319 -0.7051 -0.0440 8312TIP3 OH295834 6.963 1.643 8.826 -0.0917 -0.4904 0.8059 8312TIP3 H195835 6.923 1.695 8.755 1.0995 -0.0645 0.4324 8312TIP3 H295836 6.978 1.707 8.896 1.5130 -0.2770 0.2900 8313TIP3 OH295837 0.960 3.935 2.070 -0.7132 -0.4488 -0.8225 8313TIP3 H195838 1.004 4.020 2.069 0.8699 -1.2410 -1.1445 8313TIP3 H295839 0.876 3.952 2.112 0.6508 0.7976 1.6025 8314TIP3 OH295840 4.546 5.758 3.693 -0.4771 0.2575 -0.4993 8314TIP3 H195841 4.536 5.849 3.667 -0.5676 -0.1448 -1.9656 8314TIP3 H295842 4.561 5.761 3.788 -0.8798 1.7524 -0.4653 8315TIP3 OH295843 8.173 1.381 11.352 0.9327 0.3563 0.0936 8315TIP3 H195844 8.233 1.343 11.417 2.3596 -0.0119 -1.3525 8315TIP3 H295845 8.087 1.378 11.394 1.9048 0.9575 2.2945 8316TIP3 OH295846 6.498 1.450 11.864 -0.1053 0.1689 0.2582 8316TIP3 H195847 6.464 1.445 11.953 0.1789 0.9058 0.4120 8316TIP3 H295848 6.565 1.518 11.867 0.1355 -0.0230 -0.4475 8317TIP3 OH295849 11.444 2.479 12.669 -0.3412 -0.0386 -0.4405 8317TIP3 H195850 11.446 2.437 12.583 1.0928 -1.4407 0.2162 8317TIP3 H295851 11.351 2.488 12.689 -0.7231 -1.8776 -1.1497 8318TIP3 OH295852 7.064 10.037 0.009 0.3889 -0.0124 0.9520 8318TIP3 H195853 7.138 10.009 0.062 0.0376 -0.0085 1.4535 8318TIP3 H295854 7.005 10.081 0.071 0.0324 0.1055 0.5380 8319TIP3 OH295855 8.068 3.768 13.030 -1.0283 0.4177 -0.2653 8319TIP3 H195856 7.987 3.717 13.018 0.0840 -1.2243 -1.2302 8319TIP3 H295857 8.105 3.775 12.942 0.3514 0.3159 0.2790 8320TIP3 OH295858 6.770 9.405 13.486 -0.3855 -0.6134 0.6149 8320TIP3 H195859 6.825 9.342 13.533 0.0287 0.2315 1.2954 8320TIP3 H295860 6.716 9.445 13.554 -0.2602 0.1464 0.2777 8321TIP3 OH295861 5.877 8.534 14.975 -0.5681 -0.3589 0.0083 8321TIP3 H195862 5.936 8.530 14.899 0.6470 -1.9280 0.9725 8321TIP3 H295863 5.806 8.591 14.947 1.0299 1.0263 -1.4902 8322TIP3 OH295864 4.233 10.511 3.691 0.7438 0.5759 0.4624 8322TIP3 H195865 4.144 10.481 3.670 0.8930 0.6477 -0.3030 8322TIP3 H295866 4.256 10.570 3.620 1.0463 1.3255 1.1590 8323TIP3 OH295867 3.042 11.507 13.169 0.1331 -0.4035 0.2869 8323TIP3 H195868 2.993 11.485 13.248 -0.6085 -0.0348 -0.0654 8323TIP3 H295869 3.097 11.580 13.195 1.4172 -1.5703 1.0173 8324TIP3 OH295870 7.606 0.341 3.504 -0.2602 0.2258 0.0263 8324TIP3 H195871 7.571 0.259 3.539 -2.8393 1.6021 0.9080 8324TIP3 H295872 7.613 0.326 3.409 1.3420 -1.6265 0.3660 8325TIP3 OH295873 6.959 6.470 10.869 -0.2803 -0.1595 -0.0678 8325TIP3 H195874 7.000 6.409 10.930 -0.4060 0.3100 0.5020 8325TIP3 H295875 7.023 6.481 10.799 0.2412 -0.0223 0.4247 8326TIP3 OH295876 0.590 1.759 2.449 0.5298 -0.8847 -0.8145 8326TIP3 H195877 0.530 1.685 2.443 0.0049 -0.5112 -0.2015 8326TIP3 H295878 0.595 1.792 2.359 0.6412 -1.5566 -1.0616 8327TIP3 OH295879 3.615 7.991 11.780 -0.4311 0.4342 0.4156 8327TIP3 H195880 3.685 7.982 11.844 2.1363 1.4147 -2.0219 8327TIP3 H295881 3.609 7.906 11.737 -0.3259 0.4980 0.2710 8328TIP3 OH295882 1.253 3.033 9.631 -0.3939 -0.4947 -0.0888 8328TIP3 H195883 1.216 3.118 9.653 1.2519 0.0884 0.5984 8328TIP3 H295884 1.224 2.975 9.702 1.3406 0.3675 1.4288 8329TIP3 OH295885 9.842 8.169 10.456 0.2837 -0.2640 0.1090 8329TIP3 H195886 9.782 8.178 10.382 0.8840 -0.2264 -0.3797 8329TIP3 H295887 9.814 8.089 10.501 -1.9945 1.2734 1.6242 8330TIP3 OH295888 7.171 2.506 0.248 -0.0377 0.4283 0.6178 8330TIP3 H195889 7.229 2.512 0.324 -0.7184 0.3028 1.1590 8330TIP3 H295890 7.203 2.429 0.200 -1.9265 -1.8908 2.8244 8331TIP3 OH295891 7.374 6.323 13.967 -0.5890 0.9181 -0.2697 8331TIP3 H195892 7.424 6.314 13.886 -0.0200 -1.8331 0.3054 8331TIP3 H295893 7.284 6.303 13.941 0.0296 -3.2644 0.1844 8332TIP3 OH295894 2.004 11.489 0.834 -0.0970 0.5323 -0.0607 8332TIP3 H195895 1.993 11.510 0.926 0.6481 -1.7148 0.6039 8332TIP3 H295896 1.946 11.415 0.818 0.8181 -0.0198 -1.0197 8333TIP3 OH295897 10.136 7.756 1.905 -0.1540 0.2898 -0.2966 8333TIP3 H195898 10.155 7.787 1.993 -2.4013 0.5580 0.1580 8333TIP3 H295899 10.077 7.681 1.918 -1.4154 1.0091 -1.5501 8334TIP3 OH295900 2.780 1.162 2.155 0.4902 0.3403 -0.0191 8334TIP3 H195901 2.863 1.169 2.202 1.2540 0.2237 -1.3023 8334TIP3 H295902 2.799 1.196 2.068 -0.9015 0.5957 -0.2371 8335TIP3 OH295903 10.356 7.762 3.774 -0.4606 0.0348 -0.5402 8335TIP3 H195904 10.311 7.791 3.695 -0.5955 -0.5806 -0.6978 8335TIP3 H295905 10.448 7.756 3.749 -0.3663 0.7603 -0.3758 8336TIP3 OH295906 11.258 1.670 3.076 -0.5121 0.2250 -0.6260 8336TIP3 H195907 11.265 1.740 3.142 -0.1437 -1.9318 1.8206 8336TIP3 H295908 11.165 1.648 3.074 -0.3537 -0.6604 0.3545 8337TIP3 OH295909 1.672 3.556 13.938 -0.1465 -0.6122 -0.0436 8337TIP3 H195910 1.739 3.577 13.873 -2.3377 0.1775 -2.1949 8337TIP3 H295911 1.721 3.543 14.019 2.6511 -0.7873 -1.6274 8338TIP3 OH295912 9.983 4.168 1.998 0.5902 -0.9277 0.9893 8338TIP3 H195913 10.046 4.154 2.069 -0.7155 -0.7867 2.2360 8338TIP3 H295914 9.915 4.224 2.037 0.6212 0.4823 -0.8739 8339TIP3 OH295915 10.741 6.128 12.956 0.1953 -0.4847 -0.1536 8339TIP3 H195916 10.688 6.208 12.949 0.9660 0.0829 0.3367 8339TIP3 H295917 10.679 6.061 12.986 -0.3041 0.1132 0.1788 8340TIP3 OH295918 9.780 1.735 0.573 0.1728 0.1424 0.6261 8340TIP3 H195919 9.735 1.674 0.514 -0.4407 0.2376 0.9842 8340TIP3 H295920 9.851 1.772 0.520 -0.2972 0.1390 -0.0226 8341TIP3 OH295921 11.359 5.216 14.205 0.2636 -0.5063 0.5521 8341TIP3 H195922 11.419 5.245 14.136 2.1418 0.8309 2.6005 8341TIP3 H295923 11.322 5.134 14.172 0.6074 0.3718 -2.2449 8342TIP3 OH295924 4.112 9.654 1.011 -0.9915 -0.6643 -0.5329 8342TIP3 H195925 4.043 9.671 0.947 -0.6146 -0.2316 -0.8313 8342TIP3 H295926 4.187 9.628 0.959 -0.9079 -1.0717 -0.2111 8343TIP3 OH295927 8.951 4.011 1.772 -0.2895 -0.0267 -0.3868 8343TIP3 H195928 8.949 4.064 1.693 0.7864 -0.5527 -0.7827 8343TIP3 H295929 8.975 4.072 1.842 -0.5639 0.2968 -0.5742 8344TIP3 OH295930 11.649 0.466 9.304 -0.3023 0.1302 -0.0659 8344TIP3 H195931 11.715 0.494 9.367 -0.9493 0.8821 0.2976 8344TIP3 H295932 11.572 0.444 9.358 -0.7842 0.5518 -0.5672 8345TIP3 OH295933 7.857 6.721 9.801 -0.0661 0.0201 -0.3642 8345TIP3 H195934 7.914 6.798 9.794 -0.4308 0.2986 -0.2976 8345TIP3 H295935 7.795 6.743 9.871 0.9824 -1.0787 0.9846 8346TIP3 OH295936 5.560 1.118 2.531 0.4461 -0.6667 -0.3711 8346TIP3 H195937 5.534 1.025 2.533 2.8778 -1.4511 -1.4369 8346TIP3 H295938 5.511 1.154 2.457 -0.8075 -0.9732 0.2787 8347TIP3 OH295939 9.729 11.525 4.510 -0.3124 0.1276 -0.1737 8347TIP3 H195940 9.797 11.494 4.449 -1.0947 0.5966 -1.3329 8347TIP3 H295941 9.647 11.489 4.474 -0.6958 -0.3637 1.1562 8348TIP3 OH295942 5.040 9.636 12.412 0.7442 -0.0732 -0.2425 8348TIP3 H195943 5.033 9.638 12.507 0.7189 -1.5395 -0.1792 8348TIP3 H295944 4.951 9.625 12.381 0.7362 0.5500 -0.4510 8349TIP3 OH295945 1.997 8.329 14.419 0.3839 0.2281 -0.1731 8349TIP3 H195946 2.033 8.402 14.369 1.4206 -0.3185 -0.2327 8349TIP3 H295947 2.024 8.251 14.371 -1.3951 -0.1920 -0.5591 8350TIP3 OH295948 3.926 4.232 11.870 0.0375 -0.0698 -0.2275 8350TIP3 H195949 3.969 4.241 11.955 -2.1435 -0.0778 0.9492 8350TIP3 H295950 3.942 4.316 11.827 0.1139 0.4259 0.7265 8351TIP3 OH295951 4.609 9.415 15.368 -0.4111 0.5832 -0.8677 8351TIP3 H195952 4.666 9.343 15.397 0.6343 1.6377 -0.2413 8351TIP3 H295953 4.524 9.373 15.356 0.6187 -1.2071 -2.5920 8352TIP3 OH295954 11.673 9.374 12.062 0.2605 0.7621 0.2274 8352TIP3 H195955 11.666 9.285 12.098 1.9815 0.2643 -0.5765 8352TIP3 H295956 11.621 9.428 12.121 1.0306 -0.4148 2.0600 8353TIP3 OH295957 5.761 7.355 5.570 -0.2218 -0.6526 -0.1947 8353TIP3 H195958 5.675 7.381 5.537 -0.4929 0.4946 1.3010 8353TIP3 H295959 5.757 7.259 5.574 -1.9129 -0.5802 1.0415 8354TIP3 OH295960 9.224 3.592 11.914 0.0300 0.2692 0.2626 8354TIP3 H195961 9.248 3.685 11.907 -0.2165 0.4894 1.9553 8354TIP3 H295962 9.308 3.546 11.911 0.1371 0.5007 -0.8797 8355TIP3 OH295963 8.657 2.308 1.994 0.0284 -0.7701 0.4002 8355TIP3 H195964 8.685 2.398 1.977 0.7680 -0.8661 1.0520 8355TIP3 H295965 8.623 2.277 1.910 -1.1682 0.4392 0.4106 8356TIP3 OH295966 10.956 1.150 4.763 0.3572 -0.0195 0.6403 8356TIP3 H195967 10.870 1.189 4.743 0.2287 -0.0028 1.2003 8356TIP3 H295968 10.976 1.095 4.687 0.0573 0.3312 0.3051 8357TIP3 OH295969 8.259 9.927 10.929 -0.9004 -0.2531 -0.0981 8357TIP3 H195970 8.252 9.888 11.016 -1.5443 -2.1651 -0.9626 8357TIP3 H295971 8.322 9.871 10.883 0.4333 1.4912 -0.5039 8358TIP3 OH295972 1.558 5.101 10.945 0.2365 -0.0560 -0.1721 8358TIP3 H195973 1.576 5.007 10.941 0.3433 -0.1205 1.1405 8358TIP3 H295974 1.632 5.137 10.995 -0.1827 0.5990 -0.0127 8359TIP3 OH295975 0.192 9.940 10.041 -0.0687 -0.1122 -0.3414 8359TIP3 H195976 0.249 9.942 10.117 0.8360 1.1275 -1.0172 8359TIP3 H295977 0.246 9.903 9.971 -0.4435 0.0214 -0.7098 8360TIP3 OH295978 9.094 10.845 11.605 -0.1133 -0.0401 -0.2302 8360TIP3 H195979 9.110 10.895 11.685 -0.6569 1.5288 -1.0839 8360TIP3 H295980 9.023 10.785 11.628 0.2419 -0.1359 0.6656 8361TIP3 OH295981 10.265 3.355 5.087 -0.5976 0.0707 0.1834 8361TIP3 H195982 10.317 3.356 5.167 -0.6439 2.5565 0.2316 8361TIP3 H295983 10.186 3.405 5.108 -1.3230 -0.5235 -0.9861 8362TIP3 OH295984 6.775 11.627 1.273 0.2003 0.2626 -0.0019 8362TIP3 H195985 6.731 11.593 1.350 -0.0156 0.9056 0.1608 8362TIP3 H295986 6.786 11.721 1.290 -2.4761 1.0385 -1.9551 8363TIP3 OH295987 4.314 11.538 14.105 0.3862 -0.2069 0.2154 8363TIP3 H195988 4.318 11.461 14.161 0.2410 -0.9353 -0.7603 8363TIP3 H295989 4.252 11.515 14.036 1.1763 0.3619 -0.7151 8364TIP3 OH295990 0.173 11.544 0.100 -0.3225 -0.7033 -0.4140 8364TIP3 H195991 0.260 11.513 0.126 -1.0836 -3.4246 -0.8117 8364TIP3 H295992 0.172 11.637 0.126 1.5808 -1.3476 2.4298 8365TIP3 OH295993 1.312 10.328 10.887 -0.4223 0.5387 0.0324 8365TIP3 H195994 1.362 10.380 10.824 -1.3570 1.4912 0.0666 8365TIP3 H295995 1.372 10.314 10.960 -0.2372 1.7823 0.1284 8366TIP3 OH295996 3.573 1.038 9.706 0.0708 -0.1759 0.2308 8366TIP3 H195997 3.487 0.997 9.713 -0.3480 0.7508 0.7614 8366TIP3 H295998 3.598 1.027 9.615 -0.2215 -1.1993 0.2586 8367TIP3 OH295999 9.349 9.647 1.818 -0.3439 0.4309 0.0977 8367TIP3 H196000 9.443 9.633 1.806 -0.4340 0.6328 -0.9373 8367TIP3 H296001 9.316 9.665 1.730 -0.7564 3.9235 0.8182 8368TIP3 OH296002 7.836 5.740 13.335 -0.1236 -0.1962 -0.1739 8368TIP3 H196003 7.892 5.675 13.378 0.0832 0.1079 0.0198 8368TIP3 H296004 7.863 5.823 13.374 -0.8010 -0.0644 0.0199 8369TIP3 OH296005 9.608 6.501 15.458 0.0482 -0.1175 -0.2864 8369TIP3 H196006 9.662 6.522 0.074 -1.8994 -0.1018 1.1610 8369TIP3 H296007 9.671 6.493 15.386 1.8141 1.3462 0.9872 8370TIP3 OH296008 4.026 8.294 12.746 0.0554 0.4977 0.5380 8370TIP3 H196009 3.981 8.248 12.817 1.0768 0.3500 1.1138 8370TIP3 H296010 4.012 8.239 12.669 0.5091 -0.3204 1.0279 8371TIP3 OH296011 10.838 10.136 4.620 0.4207 0.5823 0.2577 8371TIP3 H196012 10.802 10.095 4.541 0.7753 2.1122 -0.7487 8371TIP3 H296013 10.828 10.070 4.688 -1.9818 -0.0021 -0.5361 8372TIP3 OH296014 2.710 6.002 1.608 0.1982 -0.7283 0.5163 8372TIP3 H196015 2.786 5.952 1.579 -0.2706 -1.3875 0.4120 8372TIP3 H296016 2.636 5.945 1.592 -0.4748 0.4094 -0.6384 8373TIP3 OH296017 9.159 0.146 2.211 -0.0014 -0.1369 0.1470 8373TIP3 H196018 9.121 0.063 2.180 -0.7132 0.4707 -0.6572 8373TIP3 H296019 9.246 0.149 2.171 -0.9763 0.7276 -2.0836 8374TIP3 OH296020 8.976 0.171 12.404 -0.4999 -0.3554 -0.2804 8374TIP3 H196021 8.970 0.126 12.488 -1.4928 1.4637 0.7091 8374TIP3 H296022 8.888 0.208 12.391 0.3443 1.6007 -0.7892 8375TIP3 OH296023 6.486 4.945 4.578 0.0520 -0.4116 0.2381 8375TIP3 H196024 6.393 4.932 4.557 -0.1251 0.1894 0.6106 8375TIP3 H296025 6.530 4.867 4.544 -0.8657 -1.6958 1.8785 8376TIP3 OH296026 9.249 10.372 12.058 -0.0368 0.1964 0.1268 8376TIP3 H196027 9.241 10.402 12.148 -1.1185 0.5253 -0.0613 8376TIP3 H296028 9.187 10.300 12.050 -0.0332 0.2389 -0.3774 8377TIP3 OH296029 7.350 3.587 3.111 0.1847 -0.2750 -0.4788 8377TIP3 H196030 7.344 3.491 3.106 2.1258 -0.3714 -2.0852 8377TIP3 H296031 7.403 3.603 3.189 -0.2817 -0.4711 -0.1102 8378TIP3 OH296032 6.370 3.395 11.906 -0.0762 0.0887 -0.1395 8378TIP3 H196033 6.342 3.305 11.889 0.5374 0.2723 -2.3676 8378TIP3 H296034 6.458 3.401 11.869 -0.3807 1.8048 -0.6832 8379TIP3 OH296035 11.561 7.043 3.404 -0.3939 -0.2339 -0.0526 8379TIP3 H196036 11.631 6.986 3.372 -0.4269 -1.1127 1.3714 8379TIP3 H296037 11.602 7.128 3.415 0.4640 -0.7224 0.7063 8380TIP3 OH296038 0.642 11.778 11.716 -0.2344 0.0176 0.1568 8380TIP3 H196039 0.620 11.823 11.797 -0.7443 -0.8970 0.5368 8380TIP3 H296040 0.716 11.828 11.680 1.1031 -0.5125 2.0041 8381TIP3 OH296041 4.773 11.469 10.418 -0.3257 0.6916 0.3360 8381TIP3 H196042 4.781 11.535 10.349 -0.3848 0.0159 -0.3312 8381TIP3 H296043 4.757 11.387 10.371 1.5543 -0.1398 1.0322 8382TIP3 OH296044 1.211 1.009 11.646 0.1207 0.2727 0.0219 8382TIP3 H196045 1.167 1.025 11.729 -0.9890 0.4912 -0.5839 8382TIP3 H296046 1.146 0.962 11.593 1.1572 -0.7256 -0.3855 8383TIP3 OH296047 9.262 6.104 11.198 -0.1280 0.9521 -0.2029 8383TIP3 H196048 9.176 6.069 11.175 -0.7533 1.8375 0.7128 8383TIP3 H296049 9.314 6.094 11.118 -1.2256 0.8613 -0.9284 8384TIP3 OH296050 1.152 2.224 4.500 -0.1708 -0.2692 -0.7512 8384TIP3 H196051 1.131 2.296 4.440 -0.6891 0.7837 0.6608 8384TIP3 H296052 1.113 2.249 4.583 -0.4049 -2.2271 -0.2292 8385TIP3 OH296053 6.966 7.921 14.256 0.1052 0.0044 -0.5958 8385TIP3 H196054 7.016 7.977 14.196 -0.3495 0.6050 -0.4200 8385TIP3 H296055 6.943 7.845 14.203 0.6352 0.0308 -0.8720 8386TIP3 OH296056 0.797 4.007 0.359 0.2984 -0.1850 -0.1732 8386TIP3 H196057 0.763 4.048 0.438 0.5435 -2.0386 0.9603 8386TIP3 H296058 0.720 3.973 0.314 -0.0777 2.6717 -1.9171 8387TIP3 OH296059 0.636 6.969 3.122 -0.1118 -0.1174 -0.4490 8387TIP3 H196060 0.680 6.902 3.070 -0.0519 -0.3714 -0.0784 8387TIP3 H296061 0.678 6.964 3.208 1.1240 1.6028 -0.9157 8388TIP3 OH296062 0.613 7.318 11.811 0.5692 -0.0786 -0.3220 8388TIP3 H196063 0.619 7.223 11.817 0.8969 -0.1371 -1.4969 8388TIP3 H296064 0.600 7.347 11.902 0.4849 -1.2326 0.0432 8389TIP3 OH296065 2.740 2.670 2.313 -0.4716 -0.4272 0.4148 8389TIP3 H196066 2.734 2.749 2.258 -2.4572 0.2634 1.4851 8389TIP3 H296067 2.649 2.641 2.322 0.1138 -2.1885 0.9942 8390TIP3 OH296068 5.794 4.823 12.991 0.0931 0.0333 0.4052 8390TIP3 H196069 5.770 4.875 13.068 1.0354 1.5554 -0.2778 8390TIP3 H296070 5.795 4.886 12.919 -2.5144 -1.6613 -1.2570 8391TIP3 OH296071 7.655 3.662 1.911 -0.1423 0.6531 -0.1068 8391TIP3 H196072 7.725 3.596 1.915 -0.9653 -0.3276 -1.0946 8391TIP3 H296073 7.650 3.698 2.000 1.5203 0.6569 0.0065 8392TIP3 OH296074 5.459 11.441 9.854 0.0529 0.2374 0.4694 8392TIP3 H196075 5.538 11.466 9.902 -1.1395 -0.0590 2.7701 8392TIP3 H296076 5.453 11.346 9.866 0.6188 -0.1591 -1.8581 8393TIP3 OH296077 5.478 11.292 11.117 -0.5742 -0.1441 0.4723 8393TIP3 H196078 5.435 11.207 11.121 -1.0680 0.1410 2.5887 8393TIP3 H296079 5.465 11.329 11.204 -0.8645 2.3436 -0.5409 8394TIP3 OH296080 0.182 1.267 1.190 -0.0569 -0.0620 -0.1864 8394TIP3 H196081 0.267 1.252 1.149 -0.3786 -1.6930 -0.3124 8394TIP3 H296082 0.200 1.331 1.259 1.4067 -0.8616 0.2258 8395TIP3 OH296083 9.376 1.701 13.086 -0.2443 0.0204 -0.1721 8395TIP3 H196084 9.287 1.723 13.060 -0.0405 0.4127 -0.5611 8395TIP3 H296085 9.428 1.778 13.062 0.6401 -1.1508 -2.3340 8396TIP3 OH296086 4.092 12.098 2.093 -0.0170 0.1515 -0.7124 8396TIP3 H196087 4.116 12.064 2.007 -0.1265 0.6355 -0.9353 8396TIP3 H296088 4.054 0.060 2.075 -0.9679 -0.1600 -0.2780 8397TIP3 OH296089 8.276 10.984 15.238 0.1848 -0.1100 0.7085 8397TIP3 H196090 8.214 10.936 15.183 -0.5050 0.4634 0.9742 8397TIP3 H296091 8.299 11.062 15.187 0.7117 -0.3291 0.6014 8398TIP3 OH296092 8.317 5.432 0.430 0.1424 0.2707 -0.5872 8398TIP3 H196093 8.236 5.444 0.480 1.0803 -1.9922 1.7072 8398TIP3 H296094 8.377 5.497 0.467 0.7613 -1.2373 1.2043 8399TIP3 OH296095 1.279 5.538 6.577 -0.1465 0.0586 -0.6091 8399TIP3 H196096 1.191 5.560 6.547 -0.1126 0.4787 -0.4018 8399TIP3 H296097 1.337 5.568 6.508 -0.0109 1.7056 0.1818 8400TIP3 OH296098 8.996 2.116 0.453 -0.0451 -0.1262 -0.3941 8400TIP3 H196099 9.009 2.180 0.523 -0.0764 0.5667 -1.0023 8400TIP3 H296100 8.957 2.167 0.382 -1.7906 -1.1845 -0.2573 8401TIP3 OH296101 2.560 7.004 11.560 -0.2458 -0.2033 -0.1924 8401TIP3 H196102 2.570 6.910 11.568 0.9064 -0.0837 -0.1022 8401TIP3 H296103 2.556 7.036 11.650 -0.6886 -0.1620 -0.2228 8402TIP3 OH296104 12.092 10.150 11.606 0.4644 0.0180 0.0814 8402TIP3 H196105 0.062 10.146 11.625 0.4587 -0.5999 -0.0115 8402TIP3 H296106 12.085 10.140 11.511 0.2863 -0.2251 0.1194 8403TIP3 OH296107 2.875 2.204 12.936 0.6847 -0.0204 0.4075 8403TIP3 H196108 2.899 2.242 13.021 -0.0507 -0.7368 0.9545 8403TIP3 H296109 2.859 2.280 12.880 1.7858 0.4676 0.7139 8404TIP3 OH296110 8.398 10.094 2.194 -0.2403 0.0903 0.2541 8404TIP3 H196111 8.353 10.025 2.243 -0.8544 1.6085 1.9331 8404TIP3 H296112 8.476 10.114 2.246 0.2723 0.2490 -0.5492 8405TIP3 OH296113 11.332 12.089 9.883 0.1865 0.3403 -0.0851 8405TIP3 H196114 11.245 12.115 9.912 0.5544 0.7100 0.7006 8405TIP3 H296115 11.339 11.997 9.908 0.3071 0.5179 0.5388 8406TIP3 OH296116 9.631 5.372 0.655 0.7185 -0.3527 0.2138 8406TIP3 H196117 9.627 5.428 0.732 -0.5823 0.4230 -0.3798 8406TIP3 H296118 9.720 5.336 0.656 0.7645 -0.2725 1.9884 8407TIP3 OH296119 6.887 1.270 4.144 0.0893 -0.0672 0.6787 8407TIP3 H196120 6.967 1.237 4.185 -0.3968 -2.1971 0.0707 8407TIP3 H296121 6.820 1.262 4.213 0.3641 1.7956 1.2152 8408TIP3 OH296122 9.257 0.350 13.029 0.1191 0.1549 0.3551 8408TIP3 H196123 9.229 0.408 13.100 -0.3152 1.1952 -0.6408 8408TIP3 H296124 9.347 0.375 13.011 0.2032 -0.0545 0.4816 8409TIP3 OH296125 7.942 5.853 5.672 -0.1743 -0.3667 0.4152 8409TIP3 H196126 7.920 5.777 5.724 -0.8326 -1.4626 -1.3612 8409TIP3 H296127 8.037 5.861 5.678 -0.2493 -0.4123 1.8069 8410TIP3 OH296128 4.970 9.015 10.620 -0.0886 0.0656 -0.0615 8410TIP3 H196129 4.902 9.011 10.687 -0.6967 -2.0785 -0.7125 8410TIP3 H296130 4.932 8.969 10.545 2.0408 -1.1688 -0.4620 8411TIP3 OH296131 6.699 10.905 4.451 0.7432 0.0196 -0.0273 8411TIP3 H196132 6.629 10.945 4.503 -0.0941 -1.0199 -0.3041 8411TIP3 H296133 6.679 10.930 4.360 0.7042 -0.2959 -0.1084 8412TIP3 OH296134 0.255 7.086 5.256 0.5460 0.7349 0.2747 8412TIP3 H196135 0.291 7.077 5.344 1.6181 1.8523 -0.0267 8412TIP3 H296136 0.237 6.996 5.228 0.5820 0.3485 1.4706 8413TIP3 OH296137 0.406 10.414 15.145 -0.2968 0.5787 0.6668 8413TIP3 H196138 0.467 10.341 15.159 -0.3430 -0.0368 -1.8467 8413TIP3 H296139 0.460 10.492 15.149 0.9282 0.0054 -2.2083 8414TIP3 OH296140 6.529 4.477 11.776 0.0664 -0.2432 -0.4852 8414TIP3 H196141 6.561 4.457 11.864 -0.5017 -0.5224 -0.3356 8414TIP3 H296142 6.541 4.572 11.767 2.5425 -0.5460 -1.1066 8415TIP3 OH296143 11.271 6.388 9.573 0.3452 0.2499 -0.1608 8415TIP3 H196144 11.259 6.479 9.547 0.8492 0.5665 0.6741 8415TIP3 H296145 11.314 6.393 9.658 -0.0349 -0.7686 0.1027 8416TIP3 OH296146 9.477 2.994 1.465 0.5335 0.2279 -0.2439 8416TIP3 H196147 9.539 2.989 1.538 2.9220 1.7636 -1.9709 8416TIP3 H296148 9.516 2.940 1.397 -1.4064 -0.8116 -0.5972 8417TIP3 OH296149 0.769 1.400 12.266 0.3847 -0.1753 -0.1172 8417TIP3 H196150 0.793 1.408 12.174 1.3720 0.7726 0.1924 8417TIP3 H296151 0.820 1.326 12.298 -1.7584 -2.0567 -0.8498 8418TIP3 OH296152 4.958 10.562 4.743 0.2825 0.0748 -0.3852 8418TIP3 H196153 5.022 10.504 4.701 0.7694 -0.4371 0.9796 8418TIP3 H296154 5.011 10.616 4.802 -0.5355 -0.4531 0.8705 8419TIP3 OH296155 9.167 7.902 11.804 0.4365 0.0792 0.1320 8419TIP3 H196156 9.141 7.953 11.881 0.8917 2.9925 -1.5253 8419TIP3 H296157 9.084 7.866 11.771 0.0293 0.1303 1.0553 8420TIP3 OH296158 6.232 0.317 0.961 -0.1333 -0.2113 -0.2660 8420TIP3 H196159 6.318 0.279 0.978 -1.1951 -2.3897 0.5657 8420TIP3 H296160 6.250 0.392 0.904 2.3478 -0.2548 0.3486 8421TIP3 OH296161 1.625 8.991 3.684 0.7263 0.1241 0.0285 8421TIP3 H196162 1.621 9.070 3.630 -3.6800 1.5692 1.9982 8421TIP3 H296163 1.540 8.949 3.671 1.4288 -2.1229 2.0802 8422TIP3 OH296164 4.346 7.622 10.646 0.1876 0.4711 0.7260 8422TIP3 H196165 4.347 7.644 10.739 -1.0276 -2.2506 1.4894 8422TIP3 H296166 4.349 7.526 10.644 -0.2382 0.4266 -2.0277 8423TIP3 OH296167 4.715 5.987 9.516 -0.2704 -0.0779 0.3017 8423TIP3 H196168 4.764 5.987 9.434 -0.9863 0.7847 -0.1325 8423TIP3 H296169 4.774 6.029 9.579 -0.5901 1.3198 -0.3107 8424TIP3 OH296170 5.262 3.255 14.655 -0.4647 -0.5386 -0.4474 8424TIP3 H196171 5.288 3.342 14.625 -1.1431 -0.3971 -0.6399 8424TIP3 H296172 5.327 3.232 14.721 -1.2370 0.8359 0.8395 8425TIP3 OH296173 5.278 9.967 1.702 1.2490 0.6859 -0.2617 8425TIP3 H196174 5.304 9.920 1.781 -0.1229 2.1055 1.0927 8425TIP3 H296175 5.259 9.898 1.638 -0.9938 -0.6874 1.7417 8426TIP3 OH296176 0.047 0.214 4.012 -0.1883 -0.0309 0.4645 8426TIP3 H196177 12.083 0.239 3.983 0.3124 0.9575 -0.2530 8426TIP3 H296178 0.051 0.242 4.103 -0.0303 1.5548 -0.0048 8427TIP3 OH296179 9.274 9.834 2.006 0.2357 -0.3112 -0.1661 8427TIP3 H196180 9.183 9.863 2.009 0.2423 -0.3509 0.6834 8427TIP3 H296181 9.270 9.746 1.967 0.0553 0.1744 -1.2846 8428TIP3 OH296182 9.261 2.218 4.289 0.1882 -0.0928 -0.8489 8428TIP3 H196183 9.209 2.212 4.369 2.2644 0.4757 0.6449 8428TIP3 H296184 9.327 2.149 4.299 2.1986 1.7530 -0.6722 8429TIP3 OH296185 10.515 1.067 13.221 -0.6365 -0.7792 -0.2180 8429TIP3 H196186 10.501 1.141 13.280 0.7504 -0.2836 -0.4756 8429TIP3 H296187 10.571 1.007 13.271 1.0871 -0.0661 -1.2034 8430TIP3 OH296188 6.303 6.902 11.391 0.1989 -0.1431 -0.4312 8430TIP3 H196189 6.232 6.934 11.335 0.1877 -0.5369 -0.6444 8430TIP3 H296190 6.267 6.905 11.480 0.5368 1.3913 -0.3174 8431TIP3 OH296191 4.013 5.274 11.007 0.3059 0.5698 0.1778 8431TIP3 H196192 3.962 5.297 11.085 0.6659 -1.0669 0.9327 8431TIP3 H296193 3.953 5.225 10.952 0.6408 -0.1563 0.4374 8432TIP3 OH296194 11.889 8.008 3.022 -0.4443 0.5311 -0.2045 8432TIP3 H196195 11.848 7.999 2.935 -0.8862 2.2102 -0.1993 8432TIP3 H296196 11.982 8.017 3.004 0.0312 -3.0716 -0.2343 8433TIP3 OH296197 10.514 4.081 15.430 -0.2231 -0.5949 0.1640 8433TIP3 H196198 10.566 4.037 15.363 0.8915 -0.5102 0.9479 8433TIP3 H296199 10.531 4.174 15.416 -1.0938 -0.5017 -0.3082 8434TIP3 OH296200 12.105 9.361 10.094 0.3805 -0.3298 0.5544 8434TIP3 H196201 12.080 9.391 10.007 -2.5767 -1.5489 0.8570 8434TIP3 H296202 0.071 9.329 10.084 0.1470 -0.3297 -2.0087 8435TIP3 OH296203 8.249 11.363 12.958 0.6574 0.2409 -0.7484 8435TIP3 H196204 8.336 11.396 12.934 1.5317 -1.6009 -0.3122 8435TIP3 H296205 8.188 11.426 12.920 2.1734 1.6653 -0.9492 8436TIP3 OH296206 3.766 8.536 3.936 0.1118 -0.3649 0.2616 8436TIP3 H196207 3.814 8.554 4.018 -0.8937 1.7027 0.4759 8436TIP3 H296208 3.834 8.534 3.869 0.8136 -0.7076 0.9622 8437TIP3 OH296209 0.336 4.863 14.265 -0.3825 0.7065 0.2109 8437TIP3 H196210 0.425 4.831 14.252 -0.5760 0.1156 0.3257 8437TIP3 H296211 0.343 4.958 14.253 0.2693 0.6710 0.2753 8438TIP3 OH296212 9.811 3.480 15.007 -0.2250 -0.3216 0.0870 8438TIP3 H196213 9.846 3.391 15.010 1.1914 0.1940 -0.3694 8438TIP3 H296214 9.716 3.469 15.019 -0.0777 -1.8778 0.0194 8439TIP3 OH296215 4.659 3.397 10.576 -0.3632 -0.3231 0.1460 8439TIP3 H196216 4.567 3.385 10.601 0.3096 -1.2668 2.4946 8439TIP3 H296217 4.663 3.485 10.538 -2.2366 -0.3229 -0.1358 8440TIP3 OH296218 7.366 3.277 10.666 0.4327 -0.6356 -0.3200 8440TIP3 H196219 7.346 3.361 10.626 -3.2899 -0.5683 1.2663 8440TIP3 H296220 7.392 3.297 10.756 -0.1402 -1.1243 -0.0331 8441TIP3 OH296221 10.479 10.208 1.452 0.5456 -0.4127 -1.1154 8441TIP3 H196222 10.479 10.244 1.363 -2.0058 0.4382 -0.8604 8441TIP3 H296223 10.387 10.188 1.470 1.0355 -0.9091 1.2202 8442TIP3 OH296224 4.461 10.185 0.815 0.0097 0.1686 -0.1047 8442TIP3 H196225 4.454 10.092 0.791 -1.9254 0.1287 0.4444 8442TIP3 H296226 4.507 10.184 0.899 0.3833 -0.2476 -0.3067 8443TIP3 OH296227 11.736 9.202 5.133 -0.6401 -0.1721 -0.1431 8443TIP3 H196228 11.730 9.182 5.226 -2.5554 0.7870 -0.0189 8443TIP3 H296229 11.826 9.233 5.121 -0.7586 1.0397 1.6970 8444TIP3 OH296230 9.288 6.441 13.073 0.6454 -0.6034 0.5757 8444TIP3 H196231 9.253 6.457 13.161 -0.1650 -1.3815 0.4059 8444TIP3 H296232 9.314 6.350 13.074 -0.0340 -0.8161 -0.2040 8445TIP3 OH296233 10.278 6.368 14.539 -0.0793 -0.1108 0.0115 8445TIP3 H196234 10.297 6.322 14.457 -0.5930 0.6937 -0.5772 8445TIP3 H296235 10.203 6.424 14.518 -0.6049 -0.3348 1.2017 8446TIP3 OH296236 11.666 3.766 6.220 -0.1196 0.1618 -0.2554 8446TIP3 H196237 11.635 3.797 6.135 -0.0307 0.8054 -0.0577 8446TIP3 H296238 11.615 3.815 6.284 -1.8488 -1.9614 0.1110 8447TIP3 OH296239 4.498 4.266 0.119 0.0824 -0.1024 0.0293 8447TIP3 H196240 4.472 4.324 0.048 -2.1926 0.2092 1.0122 8447TIP3 H296241 4.426 4.203 0.126 0.2948 -0.2077 1.9315 8448TIP3 OH296242 10.924 4.188 0.670 -0.5873 -0.2565 -0.0484 8448TIP3 H196243 10.939 4.163 0.578 -2.9599 -1.4902 -0.1832 8448TIP3 H296244 10.906 4.282 0.667 0.0364 -0.1511 -0.7457 8449TIP3 OH296245 5.148 10.838 13.675 0.6053 0.3669 0.1573 8449TIP3 H196246 5.172 10.920 13.631 -1.0669 1.5264 1.2748 8449TIP3 H296247 5.161 10.857 13.768 -4.7348 1.3861 1.0276 8450TIP3 OH296248 7.422 3.270 13.187 0.3491 -0.4088 0.2675 8450TIP3 H196249 7.386 3.186 13.159 -1.0517 0.5775 -1.0067 8450TIP3 H296250 7.350 3.314 13.231 -0.0506 1.5026 -2.1107 8451TIP3 OH296251 4.195 10.514 0.491 -0.3447 0.8224 0.0104 8451TIP3 H196252 4.218 10.464 0.570 -1.1558 -0.8210 -0.7515 8451TIP3 H296253 4.123 10.571 0.518 -0.1194 0.8207 0.6311 8452TIP3 OH296254 3.539 8.486 2.879 0.5000 -0.7364 0.4291 8452TIP3 H196255 3.455 8.451 2.910 0.6477 -0.6480 0.9346 8452TIP3 H296256 3.572 8.538 2.952 -0.6272 2.1103 -0.9284 8453TIP3 OH296257 9.711 5.457 14.156 0.4229 -0.2982 0.1341 8453TIP3 H196258 9.737 5.373 14.119 -0.5869 0.3799 -2.2988 8453TIP3 H296259 9.622 5.443 14.189 1.0191 -0.6820 1.6717 8454TIP3 OH296260 4.962 6.106 12.743 -0.9105 0.2871 0.1465 8454TIP3 H196261 4.913 6.168 12.797 1.2114 2.4170 -0.2740 8454TIP3 H296262 5.020 6.061 12.805 -1.7278 -0.6098 0.2890 8455TIP3 OH296263 9.830 3.861 0.286 0.3854 -0.2730 -0.2546 8455TIP3 H196264 9.909 3.912 0.270 0.1122 0.1128 -0.3889 8455TIP3 H296265 9.770 3.888 0.216 -0.7487 1.2581 1.2311 8456TIP3 OH296266 9.520 1.623 12.818 0.3408 -0.0564 -0.0810 8456TIP3 H196267 9.483 1.621 12.906 -0.7390 0.5755 -0.4900 8456TIP3 H296268 9.463 1.564 12.767 -0.3575 1.1738 -0.7958 8457TIP3 OH296269 3.248 2.854 0.166 -0.4016 -0.2623 0.2142 8457TIP3 H196270 3.320 2.835 0.106 0.7339 0.7847 1.1826 8457TIP3 H296271 3.175 2.801 0.134 0.5478 -0.7283 -1.2887 8458TIP3 OH296272 11.374 0.352 3.618 0.6870 0.2053 -0.2064 8458TIP3 H196273 11.410 0.264 3.604 -0.6407 -0.3523 -0.1909 8458TIP3 H296274 11.374 0.392 3.531 -1.0876 -0.7625 -0.7003 8459TIP3 OH296275 5.517 1.618 12.037 0.4927 0.2644 0.5697 8459TIP3 H196276 5.454 1.679 12.076 0.0737 1.2618 -1.5267 8459TIP3 H296277 5.539 1.657 11.952 1.2865 -1.8273 -0.2536 8460TIP3 OH296278 1.358 8.151 15.145 0.0831 0.2317 -0.0401 8460TIP3 H196279 1.402 8.081 15.097 -2.5101 -1.8494 0.4230 8460TIP3 H296280 1.326 8.210 15.077 0.1372 -0.3966 -0.6191 8461TIP3 OH296281 5.712 2.052 12.708 0.0439 -0.1765 0.6642 8461TIP3 H196282 5.677 1.964 12.723 -0.2095 -0.3376 -0.7186 8461TIP3 H296283 5.679 2.076 12.622 0.2197 1.2387 0.9742 8462TIP3 OH296284 11.733 7.979 1.471 0.0351 -0.3681 -0.0406 8462TIP3 H196285 11.694 7.899 1.505 -0.8602 0.0076 -0.1426 8462TIP3 H296286 11.822 7.979 1.504 -0.7401 -0.0559 2.2756 8463TIP3 OH296287 9.663 5.695 13.820 0.0587 0.1708 -0.4706 8463TIP3 H196288 9.611 5.736 13.751 -1.8718 2.0453 1.9091 8463TIP3 H296289 9.709 5.768 13.862 -0.0347 -0.6710 1.1704 8464TIP3 OH296290 4.432 0.434 13.839 0.1905 -0.0511 0.5659 8464TIP3 H196291 4.484 0.473 13.769 -0.0143 0.7535 0.8625 8464TIP3 H296292 4.440 0.339 13.823 0.2110 0.1098 -0.4923 8465TIP3 OH296293 8.335 5.819 3.207 -0.9820 -0.3476 -0.4910 8465TIP3 H196294 8.273 5.807 3.134 -1.7019 0.0581 0.0395 8465TIP3 H296295 8.407 5.869 3.169 -1.2988 -0.2360 -0.9575 8466TIP3 OH296296 3.108 3.492 0.675 0.0467 -0.2976 -0.0635 8466TIP3 H196297 3.033 3.474 0.732 0.9705 -2.0534 0.6659 8466TIP3 H296298 3.135 3.581 0.698 -0.4680 -0.4665 1.2550 8467TIP3 OH296299 6.780 6.439 12.898 0.8100 0.5053 -0.0737 8467TIP3 H196300 6.710 6.460 12.836 0.9081 -0.0266 -0.3685 8467TIP3 H296301 6.804 6.348 12.878 -0.3821 -0.3030 1.8944 8468TIP3 OH296302 9.719 11.299 11.583 -0.4465 -0.0288 0.3135 8468TIP3 H196303 9.763 11.236 11.527 -0.1411 0.4728 -0.0260 8468TIP3 H296304 9.712 11.378 11.529 0.0586 0.5397 1.0560 8469TIP3 OH296305 7.826 5.943 1.614 -0.0712 0.3625 0.2357 8469TIP3 H196306 7.910 5.988 1.623 0.6292 -0.0348 -3.1312 8469TIP3 H296307 7.761 6.013 1.623 0.8676 1.5887 -1.7644 8470TIP3 OH296308 2.209 11.412 4.221 -0.1980 0.1213 -0.3963 8470TIP3 H196309 2.297 11.388 4.250 -1.1204 -0.9574 1.7707 8470TIP3 H296310 2.172 11.332 4.185 -0.9643 -0.0297 0.6490 8471TIP3 OH296311 3.023 7.218 4.901 -0.0500 0.3128 0.0493 8471TIP3 H196312 3.005 7.253 4.814 -0.0139 -1.8379 -0.8802 8471TIP3 H296313 2.949 7.246 4.954 -0.3072 1.2576 -0.7856 8472TIP3 OH296314 0.417 2.815 5.611 0.5893 -0.7676 -0.0663 8472TIP3 H196315 0.376 2.741 5.565 -0.1200 -0.7986 0.6153 8472TIP3 H296316 0.452 2.777 5.691 -0.3588 -0.2404 0.6042 8473TIP3 OH296317 7.165 6.426 10.700 0.5904 -0.7348 0.4399 8473TIP3 H196318 7.187 6.488 10.629 -1.9128 0.7143 0.8053 8473TIP3 H296319 7.184 6.340 10.663 0.3657 0.0362 -1.6397 8474TIP3 OH296320 10.772 3.998 12.497 0.2770 -0.1625 -0.4836 8474TIP3 H196321 10.752 4.028 12.585 1.3596 -0.5379 -0.0878 8474TIP3 H296322 10.830 3.922 12.510 -0.6047 -1.0483 -1.4886 8475TIP3 OH296323 2.623 7.297 3.155 -0.4972 0.1797 -0.1847 8475TIP3 H196324 2.591 7.235 3.221 -0.6406 1.8573 1.4079 8475TIP3 H296325 2.718 7.291 3.161 -0.4748 -1.2562 -1.4372 8476TIP3 OH296326 11.126 7.548 10.983 0.6089 0.0029 0.5351 8476TIP3 H196327 11.126 7.629 10.932 2.9064 -0.9154 -1.0693 8476TIP3 H296328 11.037 7.543 11.019 -0.0089 2.5206 -0.4053 8477TIP3 OH296329 5.504 10.914 13.525 0.2500 -0.5807 0.5007 8477TIP3 H196330 5.528 10.825 13.499 0.1775 -0.6412 0.6377 8477TIP3 H296331 5.535 10.970 13.454 -0.8045 -0.8430 -0.1907 8478TIP3 OH296332 0.064 7.571 1.224 -0.2244 0.2210 -0.0217 8478TIP3 H196333 0.037 7.638 1.160 -1.1736 -0.5118 -0.4206 8478TIP3 H296334 12.109 7.517 1.235 0.3801 -0.5232 0.6802 8479TIP3 OH296335 5.735 8.352 5.660 -0.5013 0.2613 0.1184 8479TIP3 H196336 5.660 8.412 5.662 0.1219 1.0432 0.6479 8479TIP3 H296337 5.703 8.276 5.612 -2.0902 -0.0407 1.5361 8480TIP3 OH296338 3.882 2.793 0.433 -0.4075 -0.1377 0.1610 8480TIP3 H196339 3.941 2.868 0.426 -0.0155 -0.5755 -1.9661 8480TIP3 H296340 3.897 2.759 0.522 1.6070 0.5309 0.1337 8481TIP3 OH296341 7.466 5.742 11.812 -0.4720 -0.2403 -0.2684 8481TIP3 H196342 7.397 5.793 11.768 -1.5881 -1.3132 0.1599 8481TIP3 H296343 7.473 5.781 11.899 -0.3426 0.0454 -0.4058 8482TIP3 OH296344 5.157 0.279 13.522 0.2971 -0.6641 -0.5576 8482TIP3 H196345 5.080 0.224 13.533 0.3282 -0.9298 -1.5869 8482TIP3 H296346 5.198 0.281 13.609 -0.8579 -0.5194 -0.0046 8483TIP3 OH296347 1.767 9.572 2.259 -0.0699 0.8111 0.0456 8483TIP3 H196348 1.815 9.598 2.337 0.9453 -1.2489 0.1715 8483TIP3 H296349 1.675 9.590 2.280 0.4414 3.4938 0.3442 8484TIP3 OH296350 6.507 2.546 13.712 0.8995 0.1610 0.4098 8484TIP3 H196351 6.526 2.501 13.795 -1.4816 -2.7358 -0.4266 8484TIP3 H296352 6.543 2.488 13.645 -0.0650 0.7876 -0.6768 8485TIP3 OH296353 3.176 2.040 4.114 0.2849 -0.3868 -0.0262 8485TIP3 H196354 3.172 2.076 4.026 -1.3600 0.9104 0.5110 8485TIP3 H296355 3.197 2.115 4.170 -1.3307 -0.5882 0.9248 8486TIP3 OH296356 8.299 1.711 12.549 -0.2062 -0.2872 -0.0587 8486TIP3 H196357 8.313 1.762 12.629 0.7200 0.9538 -0.9690 8486TIP3 H296358 8.384 1.711 12.505 0.3759 -4.2835 0.7541 8487TIP3 OH296359 10.544 5.028 3.822 0.3826 0.5821 0.1367 8487TIP3 H196360 10.460 5.074 3.817 0.4415 0.6207 -0.6321 8487TIP3 H296361 10.537 4.974 3.901 -0.6275 0.0793 -0.2770 8488TIP3 OH296362 4.405 1.387 10.800 -0.3390 0.2967 -0.2834 8488TIP3 H196363 4.402 1.454 10.868 1.6952 0.2079 -0.0544 8488TIP3 H296364 4.314 1.358 10.791 -0.8119 1.0172 1.6825 8489TIP3 OH296365 9.931 3.044 13.083 0.4131 0.0094 0.2220 8489TIP3 H196366 9.874 2.971 13.060 0.6639 -0.1152 0.0002 8489TIP3 H296367 9.989 3.054 13.008 -0.1380 0.9560 -0.1001 8490TIP3 OH296368 0.665 6.245 6.086 0.1104 0.3039 0.0089 8490TIP3 H196369 0.728 6.310 6.115 -0.0405 0.4453 0.0232 8490TIP3 H296370 0.637 6.201 6.166 0.5734 -0.1102 -0.0515 8491TIP3 OH296371 4.529 0.295 4.110 -0.3614 -0.1901 0.2949 8491TIP3 H196372 4.616 0.265 4.134 0.6895 3.0940 1.1402 8491TIP3 H296373 4.484 0.307 4.194 -0.8691 0.0958 -0.0125 8492TIP3 OH296374 0.354 2.875 0.726 -0.0040 -0.5485 0.4214 8492TIP3 H196375 0.281 2.821 0.757 -2.3410 1.6536 -0.8351 8492TIP3 H296376 0.391 2.914 0.805 -1.2550 -0.4439 0.9693 8493TIP3 OH296377 6.547 8.917 14.781 -0.2025 -0.0549 0.6737 8493TIP3 H196378 6.484 8.894 14.713 0.2420 1.3455 -0.2537 8493TIP3 H296379 6.494 8.923 14.861 -1.1344 0.3728 0.0454 8494TIP3 OH296380 8.638 0.152 2.999 0.2744 0.5122 0.3732 8494TIP3 H196381 8.604 0.143 3.088 1.6025 0.0265 0.8597 8494TIP3 H296382 8.727 0.185 3.011 -0.0576 1.9400 -0.8627 8495TIP3 OH296383 6.612 11.670 4.854 0.1606 -0.1109 0.7560 8495TIP3 H196384 6.698 11.691 4.817 1.4820 -3.5732 1.4715 8495TIP3 H296385 6.623 11.683 4.948 -0.8693 1.5246 0.6936 8496TIP3 OH296386 2.178 11.705 2.006 0.1516 -0.3682 -0.3765 8496TIP3 H196387 2.112 11.712 1.937 1.8814 -1.5252 -2.2215 8496TIP3 H296388 2.141 11.757 2.078 -1.3735 1.5720 -2.4050 8497TIP3 OH296389 9.748 9.353 0.606 -0.4903 0.7618 -0.2998 8497TIP3 H196390 9.765 9.443 0.634 -0.9218 0.7172 0.1389 8497TIP3 H296391 9.654 9.352 0.587 -0.1590 0.8610 -2.0755 8498TIP3 OH296392 10.715 4.103 13.429 0.0920 -0.0195 -0.1311 8498TIP3 H196393 10.730 4.095 13.524 -3.1001 -1.7602 0.3812 8498TIP3 H296394 10.703 4.012 13.400 -2.5803 0.6301 -1.4095 8499TIP3 OH296395 11.201 1.071 2.956 0.0352 -0.3495 0.4658 8499TIP3 H196396 11.287 1.064 2.998 0.8890 1.0203 -0.9576 8499TIP3 H296397 11.174 1.161 2.972 -0.1798 -0.1737 -0.8188 8500TIP3 OH296398 9.201 10.380 9.675 -0.2517 0.5166 -0.1793 8500TIP3 H196399 9.161 10.449 9.728 0.4716 -0.2078 1.3726 8500TIP3 H296400 9.266 10.426 9.622 0.0604 1.0804 0.6686 8501TIP3 OH296401 7.070 8.067 10.787 0.1023 0.0989 0.0934 8501TIP3 H196402 7.080 8.032 10.876 -0.4780 0.4496 0.3017 8501TIP3 H296403 7.126 8.011 10.733 0.0623 -0.4369 0.5950 8502TIP3 OH296404 0.580 4.290 14.110 -0.1503 -0.2651 -0.1748 8502TIP3 H196405 0.486 4.277 14.104 -0.2582 0.0713 0.6018 8502TIP3 H296406 0.615 4.261 14.026 -1.3938 3.9169 -2.4325 8503TIP3 OH296407 7.229 6.312 12.033 -0.0584 0.0855 0.5405 8503TIP3 H196408 7.251 6.249 12.101 1.7664 -0.0247 -0.1015 8503TIP3 H296409 7.310 6.325 11.984 -0.8067 1.6701 -0.3888 8504TIP3 OH296410 1.886 10.563 0.083 0.1950 0.1949 -0.2975 8504TIP3 H196411 1.894 10.535 0.174 1.7715 -1.7723 -0.9666 8504TIP3 H296412 1.805 10.522 0.052 -0.6403 1.3280 0.3388 8505TIP3 OH296413 0.191 7.902 0.175 -0.0922 -0.0852 -0.2460 8505TIP3 H196414 0.157 7.850 0.102 -1.1256 1.2307 -0.7530 8505TIP3 H296415 0.157 7.990 0.159 0.5042 0.4567 1.2919 8506TIP3 OH296416 3.634 10.362 1.242 -0.5634 -0.6162 -0.1706 8506TIP3 H196417 3.577 10.285 1.246 0.1943 -1.2560 -1.1485 8506TIP3 H296418 3.609 10.407 1.162 -0.0358 -0.6413 -0.3573 8507TIP3 OH296419 10.212 5.847 11.425 -0.3237 0.3540 0.2329 8507TIP3 H196420 10.294 5.881 11.389 0.5511 0.1599 1.9294 8507TIP3 H296421 10.218 5.752 11.412 -1.2998 0.4958 -1.5823 8508TIP3 OH296422 10.102 7.603 14.153 0.6845 -0.6066 -0.2157 8508TIP3 H196423 10.137 7.559 14.076 0.3838 1.0185 -1.3374 8508TIP3 H296424 10.179 7.640 14.197 0.7579 -0.6425 -0.3146 8509TIP3 OH296425 1.543 10.314 0.421 -0.2424 0.3134 -0.2497 8509TIP3 H196426 1.538 10.250 0.491 -0.0529 -0.7136 -1.1513 8509TIP3 H296427 1.468 10.372 0.436 -0.7378 -0.4440 0.2553 8510TIP3 OH296428 2.601 4.351 11.781 0.0140 -0.2609 -0.3292 8510TIP3 H196429 2.668 4.378 11.844 -0.7391 1.3127 -0.1494 8510TIP3 H296430 2.630 4.387 11.697 -0.6193 0.5188 -0.2323 8511TIP3 OH296431 8.721 2.099 4.658 0.3781 -0.0011 -0.2999 8511TIP3 H196432 8.796 2.053 4.696 -0.2069 -1.6123 -0.9819 8511TIP3 H296433 8.694 2.161 4.725 0.3719 -1.6274 1.2675 8512TIP3 OH296434 0.691 0.499 3.235 -0.2330 -0.0664 -0.4758 8512TIP3 H196435 0.650 0.540 3.311 0.5361 0.9451 -0.5914 8512TIP3 H296436 0.776 0.467 3.267 1.3172 2.7396 -1.4479 8513TIP3 OH296437 4.394 8.959 10.643 0.2410 0.6280 -1.1780 8513TIP3 H196438 4.429 9.047 10.634 0.3969 0.7085 0.0257 8513TIP3 H296439 4.305 8.971 10.676 1.1854 0.3300 1.7269 8514TIP3 OH296440 11.456 3.260 3.069 -0.1844 -0.1505 0.3576 8514TIP3 H196441 11.432 3.302 3.151 -1.4583 1.1053 -0.6089 8514TIP3 H296442 11.385 3.199 3.050 -0.6861 0.6787 -0.5411 8515TIP3 OH296443 9.404 1.558 0.176 -0.5075 0.1972 -0.0293 8515TIP3 H196444 9.459 1.499 0.123 1.2756 0.4737 1.4367 8515TIP3 H296445 9.364 1.501 0.241 0.1195 0.3873 0.5266 8516TIP3 OH296446 0.073 3.708 2.307 1.1243 0.6709 0.5784 8516TIP3 H196447 0.130 3.682 2.235 1.6354 -2.0227 1.8217 8516TIP3 H296448 12.117 3.738 2.265 1.1676 -1.4181 -1.1539 8517TIP3 OH296449 3.917 6.146 12.037 -0.3949 0.4404 0.2637 8517TIP3 H196450 3.837 6.127 11.988 -0.3619 -0.6183 0.5955 8517TIP3 H296451 3.891 6.142 12.129 -0.0370 0.4177 0.3672 8518TIP3 OH296452 0.621 4.575 15.100 -0.2276 0.6226 -0.3437 8518TIP3 H196453 0.581 4.538 15.179 0.4937 -0.4307 -0.4519 8518TIP3 H296454 0.693 4.630 15.133 1.0637 -1.0218 -0.2691 8519TIP3 OH296455 10.000 10.463 0.225 -0.2175 0.5237 0.3535 8519TIP3 H196456 9.959 10.455 0.138 -0.8629 -1.2719 0.7919 8519TIP3 H296457 9.929 10.496 0.281 -0.3990 -0.2817 0.6090 8520TIP3 OH296458 4.337 1.071 10.207 0.0482 -0.1595 -0.1834 8520TIP3 H196459 4.406 1.135 10.224 0.4166 -0.8184 0.8575 8520TIP3 H296460 4.383 0.995 10.172 -0.4688 0.3820 -2.1444 8521TIP3 OH296461 3.750 1.187 1.418 1.0071 0.1326 0.4041 8521TIP3 H196462 3.776 1.234 1.339 -0.1889 0.2802 0.0851 8521TIP3 H296463 3.784 1.098 1.405 -0.5674 -0.3053 -1.0609 8522TIP3 OH296464 7.323 1.835 4.929 -0.1041 -0.4337 0.1476 8522TIP3 H196465 7.328 1.779 4.852 -0.5986 0.4754 -0.5660 8522TIP3 H296466 7.341 1.777 5.003 2.2227 -0.9841 -0.7711 8523TIP3 OH296467 11.859 2.229 12.340 0.0770 -0.1294 0.6250 8523TIP3 H196468 11.845 2.270 12.426 1.1893 0.8218 0.3690 8523TIP3 H296469 11.785 2.169 12.331 -2.1448 2.3951 0.6584 8524TIP3 OH296470 7.403 9.555 5.204 -0.6778 -0.0289 0.7081 8524TIP3 H196471 7.475 9.600 5.160 -0.1899 -0.8111 0.6944 8524TIP3 H296472 7.445 9.483 5.251 -1.4238 -0.3403 0.9070 8525TIP3 OH296473 1.175 7.622 3.780 -0.1064 -0.3045 0.0477 8525TIP3 H196474 1.210 7.692 3.725 1.0782 -0.4331 0.5935 8525TIP3 H296475 1.204 7.644 3.868 -0.5487 -0.9763 0.3717 8526TIP3 OH296476 8.664 7.718 10.785 0.0440 0.1274 0.6341 8526TIP3 H196477 8.722 7.788 10.756 0.3901 -0.4384 -0.0684 8526TIP3 H296478 8.579 7.760 10.795 0.7680 1.2636 2.8890 8527TIP3 OH296479 2.109 0.031 10.587 -0.4724 -0.6251 0.4232 8527TIP3 H196480 2.188 0.084 10.579 -0.8388 -0.2055 -0.5125 8527TIP3 H296481 2.136 12.067 10.559 -0.2646 -0.5500 0.3864 8528TIP3 OH296482 10.509 1.491 5.885 0.2468 0.3794 -0.4598 8528TIP3 H196483 10.588 1.518 5.933 -0.5185 -0.9161 1.6699 8528TIP3 H296484 10.437 1.532 5.933 -0.4976 -0.2596 -1.0219 8529TIP3 OH296485 9.131 9.067 4.758 -0.2238 0.6341 -0.0350 8529TIP3 H196486 9.066 8.999 4.742 0.5242 -0.0764 -0.1608 8529TIP3 H296487 9.080 9.145 4.779 -1.1083 0.1164 -0.2024 8530TIP3 OH296488 6.771 3.616 4.390 0.0304 0.6144 0.5001 8530TIP3 H196489 6.813 3.586 4.310 -1.9703 0.7485 -0.6734 8530TIP3 H296490 6.767 3.538 4.446 0.1722 0.1631 -0.1093 8531TIP3 OH296491 1.608 6.378 12.192 -0.1938 -0.9319 -0.3453 8531TIP3 H196492 1.625 6.416 12.106 -1.5606 -1.1672 -0.7456 8531TIP3 H296493 1.658 6.433 12.252 1.5027 -1.2959 -1.3513 8532TIP3 OH296494 0.454 11.863 13.756 0.0276 0.4467 -0.2397 8532TIP3 H196495 0.507 11.859 13.835 -0.9542 0.0481 0.4141 8532TIP3 H296496 0.432 11.956 13.746 0.1047 0.4896 -0.0125 8533TIP3 OH296497 0.325 4.084 5.462 0.9522 0.2995 -0.2570 8533TIP3 H196498 0.314 4.169 5.505 0.9578 -0.2530 0.8752 8533TIP3 H296499 0.237 4.045 5.462 0.9446 0.3027 -0.7935 8534TIP3 OH296500 0.063 3.493 6.178 0.0342 0.1693 -0.4894 8534TIP3 H196501 0.148 3.474 6.218 -0.4539 -1.2739 -0.0615 8534TIP3 H296502 0.052 3.424 6.112 -1.0864 -0.0672 -0.0741 8535TIP3 OH296503 9.278 0.599 15.452 -0.2706 -0.5812 -0.6038 8535TIP3 H196504 9.202 0.576 15.399 -3.1465 -0.2031 2.9440 8535TIP3 H296505 9.331 0.519 15.456 -0.8371 -1.0915 -2.5033 8536TIP3 OH296506 7.412 10.758 11.846 -0.0978 0.3831 -0.1255 8536TIP3 H196507 7.383 10.748 11.755 -0.6250 1.2737 -0.0672 8536TIP3 H296508 7.434 10.851 11.854 -1.0542 0.5492 0.9192 8537TIP3 OH296509 11.190 3.346 2.002 -0.2750 0.1703 0.3003 8537TIP3 H196510 11.221 3.257 2.017 0.9349 0.5355 0.0508 8537TIP3 H296511 11.214 3.394 2.082 -0.2170 0.4510 0.1165 8538TIP3 OH296512 12.042 0.659 11.588 -0.4932 0.2012 -0.8275 8538TIP3 H196513 12.044 0.751 11.615 1.3925 0.3556 -1.3506 8538TIP3 H296514 12.035 0.610 11.670 -1.5173 0.7995 -0.5442 8539TIP3 OH296515 7.286 7.231 12.370 -0.7022 0.0699 0.6306 8539TIP3 H196516 7.218 7.294 12.392 -0.1151 0.8320 0.2745 8539TIP3 H296517 7.264 7.202 12.281 0.1591 1.3198 -0.0271 8540TIP3 OH296518 0.851 9.914 4.913 0.2490 -0.2899 -0.3181 8540TIP3 H196519 0.919 9.877 4.858 -1.2583 -1.3610 -1.5588 8540TIP3 H296520 0.812 9.838 4.957 1.4486 0.5366 2.3584 8541TIP3 OH296521 6.297 2.641 11.059 -0.0173 0.3979 0.0697 8541TIP3 H196522 6.340 2.668 10.978 -0.0310 -0.2957 -0.1753 8541TIP3 H296523 6.332 2.554 11.077 -0.2344 0.4263 0.6520 8542TIP3 OH296524 2.649 2.819 13.557 0.2927 -0.2001 0.2335 8542TIP3 H196525 2.730 2.769 13.556 1.0843 0.7598 -4.5590 8542TIP3 H296526 2.677 2.910 13.561 -0.6177 0.1152 -0.2863 8543TIP3 OH296527 4.185 4.232 1.079 -0.4212 -0.3481 -0.1732 8543TIP3 H196528 4.193 4.139 1.100 -0.8530 0.2703 3.2894 8543TIP3 H296529 4.091 4.249 1.082 -0.3389 0.2422 -0.7105 8544TIP3 OH296530 7.733 3.755 10.421 -0.1683 0.5560 -0.2100 8544TIP3 H196531 7.732 3.839 10.466 -0.8063 1.0194 -1.0619 8544TIP3 H296532 7.802 3.705 10.465 0.1808 1.4949 0.3420 8545TIP3 OH296533 5.297 2.529 12.042 -0.3510 -0.4169 0.3894 8545TIP3 H196534 5.303 2.591 12.115 -0.5077 0.8138 -0.6084 8545TIP3 H296535 5.234 2.463 12.072 -0.8073 0.3487 1.1682 8546TIP3 OH296536 1.506 8.697 5.663 0.3363 -0.1478 0.2870 8546TIP3 H196537 1.501 8.620 5.720 -0.4419 -0.4755 -0.2025 8546TIP3 H296538 1.581 8.746 5.695 1.0373 -1.2665 0.4262 8547TIP3 OH296539 5.620 3.475 2.740 0.3594 0.1004 -0.4907 8547TIP3 H196540 5.715 3.484 2.731 0.3299 0.4490 -0.4794 8547TIP3 H296541 5.606 3.463 2.834 0.3299 0.9091 -0.3865 8548TIP3 OH296542 8.748 4.001 13.035 0.2695 -0.0936 -0.1095 8548TIP3 H196543 8.742 4.097 13.040 0.5610 0.0746 -2.0600 8548TIP3 H296544 8.775 3.974 13.123 0.0570 1.5963 0.5223 8549TIP3 OH296545 4.902 2.519 11.685 -0.5037 -0.4037 -0.7094 8549TIP3 H196546 4.810 2.547 11.687 -0.0845 1.0121 0.0033 8549TIP3 H296547 4.920 2.488 11.773 0.6565 2.7663 0.3009 8550TIP3 OH296548 10.043 1.266 4.778 -0.3356 -0.0944 -0.0757 8550TIP3 H196549 10.078 1.182 4.807 -0.0353 -0.3007 -1.0028 8550TIP3 H296550 10.076 1.276 4.689 0.8657 1.7125 0.5248 8551TIP3 OH296551 3.928 3.562 2.234 0.1486 0.3061 0.3430 8551TIP3 H196552 3.950 3.651 2.207 -1.7913 1.6167 2.5813 8551TIP3 H296553 4.011 3.516 2.235 1.3825 2.3798 0.0078 8552TIP3 OH296554 2.721 3.353 4.788 -0.1431 0.4735 0.5695 8552TIP3 H196555 2.684 3.266 4.777 0.6168 -0.4439 4.0960 8552TIP3 H296556 2.815 3.338 4.800 0.8009 2.2870 -3.1425 8553TIP3 OH296557 10.718 1.728 4.005 0.0247 0.1680 -0.0323 8553TIP3 H196558 10.771 1.784 4.061 -0.6132 2.2602 -1.4156 8553TIP3 H296559 10.780 1.686 3.946 0.2784 2.0032 -1.1376 8554TIP3 OH296560 10.385 0.473 12.771 0.3911 0.5295 -0.2585 8554TIP3 H196561 10.304 0.514 12.741 -0.5507 -1.0882 -0.0076 8554TIP3 H296562 10.397 0.399 12.712 1.9980 1.0507 -0.6281 8555TIP3 OH296563 10.617 11.520 0.946 0.3715 -0.1428 -0.1843 8555TIP3 H196564 10.599 11.575 1.021 0.4545 0.0400 -0.2978 8555TIP3 H296565 10.712 11.526 0.933 0.0838 1.8535 -1.8410 8556TIP3 OH296566 10.519 1.696 1.917 -0.2658 0.9495 0.0951 8556TIP3 H196567 10.515 1.612 1.871 -0.0041 1.1775 -0.3469 8556TIP3 H296568 10.584 1.684 1.986 0.9796 1.2886 -0.9960 8557TIP3 OH296569 8.565 3.105 8.666 -0.1336 0.1882 -0.0889 8557TIP3 H196570 8.598 3.083 8.753 -1.0010 -2.8214 -0.4320 8557TIP3 H296571 8.601 3.193 8.649 3.5813 -0.8184 1.5198 8558TIP3 OH296572 5.140 12.099 14.501 -0.0467 -0.4435 -0.1582 8558TIP3 H196573 5.136 12.070 14.410 -0.6484 2.1010 -1.0336 8558TIP3 H296574 5.049 12.098 14.531 0.0095 -0.1754 0.0288 8559TIP3 OH296575 2.471 6.957 14.376 0.2668 0.6642 0.6585 8559TIP3 H196576 2.472 6.933 14.469 1.0455 0.1053 0.5180 8559TIP3 H296577 2.412 7.033 14.371 0.6576 1.0528 1.6941 8560TIP3 OH296578 8.582 2.597 4.461 0.1132 -0.2279 -0.1861 8560TIP3 H196579 8.586 2.502 4.472 3.8883 -0.2323 -0.2824 8560TIP3 H296580 8.614 2.632 4.544 1.7909 0.7819 -1.2103 8561TIP3 OH296581 8.685 9.071 10.842 0.3808 0.0642 0.6827 8561TIP3 H196582 8.723 9.149 10.802 -0.3343 0.2117 0.2784 8561TIP3 H296583 8.634 9.030 10.773 1.1712 -1.0650 0.7403 8562TIP3 OH296584 3.980 0.423 14.175 -0.2168 -0.1043 0.3802 8562TIP3 H196585 4.074 0.405 14.171 0.0578 0.7492 2.0247 8562TIP3 H296586 3.947 0.362 14.240 -0.8753 -0.6025 -0.4076 8563TIP3 OH296587 8.251 1.004 10.985 -0.4205 0.4816 0.2288 8563TIP3 H196588 8.218 0.920 11.017 0.1810 0.2576 0.2726 8563TIP3 H296589 8.198 1.069 11.031 -0.6896 0.1327 0.4215 8564TIP3 OH296590 7.176 11.948 14.821 -0.0556 -0.4346 -0.1218 8564TIP3 H196591 7.146 12.039 14.821 0.9424 -0.0852 0.3504 8564TIP3 H296592 7.146 11.912 14.738 -1.1205 0.0939 0.0174 8565TIP3 OH296593 11.247 7.902 14.059 0.2851 -0.4527 0.0929 8565TIP3 H196594 11.214 7.813 14.050 1.1128 -0.9396 1.6496 8565TIP3 H296595 11.316 7.908 13.993 -0.0796 -0.7933 -0.3312 8566TIP3 OH296596 7.850 3.625 3.324 0.2042 -0.4104 0.6143 8566TIP3 H196597 7.823 3.547 3.373 -2.0765 1.1504 2.0205 8566TIP3 H296598 7.874 3.688 3.391 0.7374 0.5685 -0.4586 8567TIP3 OH296599 2.465 3.102 2.715 -0.4370 -0.5827 0.8000 8567TIP3 H196600 2.503 3.189 2.723 0.4620 -0.9150 0.3035 8567TIP3 H296601 2.375 3.112 2.746 -0.1178 0.3507 1.4823 8568TIP3 OH296602 5.693 2.284 9.458 -0.4077 -0.2232 0.0555 8568TIP3 H196603 5.704 2.332 9.540 -0.3067 -0.4108 0.1518 8568TIP3 H296604 5.727 2.343 9.391 -0.9557 0.1406 0.0853 8569TIP3 OH296605 9.909 7.404 2.538 -0.3116 0.3853 0.1023 8569TIP3 H196606 9.873 7.325 2.499 -1.8292 0.7057 0.7842 8569TIP3 H296607 9.844 7.431 2.602 1.8334 0.1360 2.5884 8570TIP3 OH296608 7.259 3.838 11.432 -0.1051 -0.1237 -0.9081 8570TIP3 H196609 7.329 3.811 11.492 0.2617 -0.4950 -1.4970 8570TIP3 H296610 7.180 3.838 11.486 0.0281 -1.5107 -0.6718 8571TIP3 OH296611 2.953 4.879 4.428 -0.0559 -0.2153 -0.0735 8571TIP3 H196612 2.989 4.936 4.359 2.4089 -2.8862 -1.2112 8571TIP3 H296613 3.023 4.871 4.492 -0.0892 -2.3293 -0.2313 8572TIP3 OH296614 9.459 1.996 13.827 0.0856 0.0055 0.2495 8572TIP3 H196615 9.503 1.915 13.801 -2.2189 -1.2838 0.0681 8572TIP3 H296616 9.489 2.012 13.916 -1.2480 -2.4787 1.2310 8573TIP3 OH296617 11.785 11.520 12.826 0.2321 -0.0761 -0.1544 8573TIP3 H196618 11.710 11.468 12.798 0.5632 0.5196 -2.3738 8573TIP3 H296619 11.857 11.457 12.835 0.5001 -0.1487 -2.3046 8574TIP3 OH296620 0.670 11.023 1.892 0.2255 0.3599 0.7013 8574TIP3 H196621 0.692 11.042 1.801 -2.1103 -1.8075 -0.4309 8574TIP3 H296622 0.721 10.945 1.914 -0.7363 -0.3280 0.5350 8575TIP3 OH296623 7.574 7.041 14.643 -0.4285 -0.5050 -0.0559 8575TIP3 H196624 7.579 6.947 14.627 0.0906 -0.5280 0.2281 8575TIP3 H296625 7.488 7.066 14.609 -0.1477 -0.8873 -1.0852 8576TIP3 OH296626 6.575 10.662 4.425 0.3472 -0.4065 0.3642 8576TIP3 H196627 6.639 10.732 4.434 -0.4560 0.5147 -0.7617 8576TIP3 H296628 6.597 10.600 4.494 1.8123 0.3748 0.6342 8577TIP3 OH296629 1.330 3.028 11.087 -0.2982 -0.6988 -0.0594 8577TIP3 H196630 1.353 2.971 11.159 0.0379 2.4645 2.5886 8577TIP3 H296631 1.414 3.060 11.053 -0.5086 -0.6839 -0.5842 8578TIP3 OH296632 11.545 3.600 15.256 0.1241 -0.2287 0.1123 8578TIP3 H196633 11.461 3.643 15.248 -0.8354 -1.9800 0.2213 8578TIP3 H296634 11.540 3.550 15.338 2.0279 1.1546 1.1663 8579TIP3 OH296635 11.024 1.556 3.433 0.0625 -0.0295 -0.1550 8579TIP3 H196636 10.967 1.630 3.452 -0.2358 0.0521 -1.2958 8579TIP3 H296637 11.024 1.549 3.337 1.6156 -0.3094 -0.1576 8580TIP3 OH296638 6.619 0.453 12.183 0.2982 0.0391 0.5474 8580TIP3 H196639 6.608 0.548 12.180 1.2382 0.1278 -2.0844 8580TIP3 H296640 6.707 0.441 12.218 -0.7548 -0.0642 3.5077 8581TIP3 OH296641 1.885 7.599 11.746 -0.2791 0.4727 -0.2445 8581TIP3 H196642 1.850 7.573 11.660 0.2806 -1.7698 0.1241 8581TIP3 H296643 1.927 7.519 11.779 0.5557 1.6214 1.6082 8582TIP3 OH296644 11.040 11.932 11.298 0.2827 -0.2248 0.2370 8582TIP3 H196645 10.952 11.895 11.289 -0.8071 1.6928 2.1446 8582TIP3 H296646 11.047 11.958 11.390 1.3356 3.1706 -0.6456 8583TIP3 OH296647 0.896 11.994 15.312 -0.1091 0.3853 -0.3365 8583TIP3 H196648 0.915 12.087 15.325 0.5835 0.2875 -0.5764 8583TIP3 H296649 0.950 11.949 15.377 2.2269 -0.0178 -2.3803 8584TIP3 OH296650 9.783 8.536 13.402 0.4780 -0.3740 0.1216 8584TIP3 H196651 9.727 8.608 13.373 -0.1554 -1.3657 -1.1958 8584TIP3 H296652 9.831 8.509 13.324 0.3064 -1.7400 0.4662 8585TIP3 OH296653 5.549 4.145 14.753 0.5401 -0.3537 -0.0962 8585TIP3 H196654 5.463 4.188 14.758 -0.4596 -1.8745 -2.3117 8585TIP3 H296655 5.608 4.214 14.725 -0.8322 -0.0342 -2.5868 8586TIP3 OH296656 7.047 2.734 10.599 -0.2750 -0.1673 0.1398 8586TIP3 H196657 7.090 2.795 10.538 1.7435 1.0238 2.5738 8586TIP3 H296658 6.954 2.748 10.585 0.0893 0.0372 -2.6386 8587TIP3 OH296659 10.587 3.165 3.360 -0.0585 0.1148 0.2358 8587TIP3 H196660 10.570 3.070 3.366 -0.3837 0.2291 1.3645 8587TIP3 H296661 10.500 3.204 3.352 0.0311 0.3671 0.4890 8588TIP3 OH296662 1.182 0.269 1.907 -0.0196 0.2623 -0.3818 8588TIP3 H196663 1.191 0.324 1.985 0.6042 2.1156 -1.6795 8588TIP3 H296664 1.199 0.329 1.834 -0.6246 -1.3968 -1.9484 8589TIP3 OH296665 6.006 0.510 5.189 -0.0363 -0.2612 -0.5800 8589TIP3 H196666 5.987 0.432 5.137 1.8583 0.0717 -1.8831 8589TIP3 H296667 6.060 0.564 5.131 0.4673 1.0478 1.0565 8590TIP3 OH296668 3.674 2.680 0.315 -0.1352 -0.3822 0.1346 8590TIP3 H196669 3.608 2.687 0.384 0.2575 2.5676 0.3738 8590TIP3 H296670 3.746 2.736 0.345 0.5679 0.0315 -2.0973 8591TIP3 OH296671 7.800 8.942 4.604 0.9095 -0.4070 0.0965 8591TIP3 H196672 7.837 8.995 4.675 1.6119 -1.1268 0.2848 8591TIP3 H296673 7.725 8.992 4.573 -0.2966 -0.7338 2.2991 8592TIP3 OH296674 2.865 11.951 3.647 -0.2277 0.1642 -0.7667 8592TIP3 H196675 2.914 11.982 3.571 2.5110 1.4491 1.3144 8592TIP3 H296676 2.808 12.024 3.671 0.5736 0.6701 -0.3383 8593TIP3 OH296677 3.808 11.294 13.454 -0.5208 0.2677 0.3243 8593TIP3 H196678 3.765 11.336 13.380 -0.1227 -1.8602 -1.2215 8593TIP3 H296679 3.901 11.310 13.440 -0.4484 -0.0833 0.3764 8594TIP3 OH296680 10.917 8.009 1.358 0.3570 0.5702 -0.4452 8594TIP3 H196681 10.980 7.936 1.361 0.0068 0.2288 2.5628 8594TIP3 H296682 10.941 8.058 1.280 2.4701 -1.1656 -1.0191 8595TIP3 OH296683 9.354 1.589 1.279 -0.2835 0.3077 -0.6867 8595TIP3 H196684 9.438 1.577 1.323 0.1107 0.5557 -1.3523 8595TIP3 H296685 9.293 1.532 1.326 -0.4106 2.2095 1.6292 8596TIP3 OH296686 5.378 9.950 5.751 -0.1102 -0.7889 -0.1933 8596TIP3 H196687 5.337 10.031 5.781 -0.8789 -1.3478 0.2992 8596TIP3 H296688 5.454 9.979 5.701 -0.7335 0.2583 -0.5725 8597TIP3 OH296689 5.251 5.521 1.696 -0.4161 -1.0346 0.3743 8597TIP3 H196690 5.242 5.427 1.713 -0.4605 -0.7229 2.3165 8597TIP3 H296691 5.264 5.560 1.783 0.2528 0.6902 -0.4514 8598TIP3 OH296692 6.127 5.829 4.904 0.8713 0.3835 -0.1962 8598TIP3 H196693 6.088 5.884 4.836 1.4754 0.6671 -0.3149 8598TIP3 H296694 6.052 5.803 4.959 0.3597 0.0423 -1.0336 8599TIP3 OH296695 10.101 9.092 4.804 0.1182 -0.1267 -0.2591 8599TIP3 H196696 10.158 9.152 4.852 -0.8574 1.6046 -1.1486 8599TIP3 H296697 10.156 9.060 4.732 0.1181 1.3059 -0.9461 8600TIP3 OH296698 0.306 3.695 4.762 0.0888 0.7626 0.7328 8600TIP3 H196699 0.218 3.726 4.784 -0.3880 -0.3496 0.4676 8600TIP3 H296700 0.310 3.702 4.667 0.6145 1.6208 0.8099 8601TIP3 OH296701 5.891 5.178 12.803 -0.3369 -0.0521 -0.3148 8601TIP3 H196702 5.889 5.136 12.717 -0.4934 0.7007 -0.6896 8601TIP3 H296703 5.984 5.188 12.822 -0.1612 2.8839 -2.0041 8602TIP3 OH296704 10.442 11.042 3.958 0.0057 0.8512 -0.1477 8602TIP3 H196705 10.513 11.087 3.912 0.1806 1.3802 0.6301 8602TIP3 H296706 10.381 11.018 3.888 1.2358 -0.1849 -0.9275 8603TIP3 OH296707 12.027 6.718 5.744 -0.6107 -0.2193 0.2185 8603TIP3 H196708 11.963 6.765 5.798 0.2966 -0.8745 1.9439 8603TIP3 H296709 11.983 6.706 5.660 -2.0045 1.0356 0.7217 8604TIP3 OH296710 10.099 10.437 10.958 0.6812 0.0861 -0.0374 8604TIP3 H196711 10.135 10.463 11.043 0.1068 1.2310 -0.1197 8604TIP3 H296712 10.024 10.496 10.946 -0.2307 -1.1602 -0.5964 8605TIP3 OH296713 10.106 6.594 15.087 -0.5754 0.1585 0.2851 8605TIP3 H196714 10.129 6.507 15.120 -1.4268 -0.4224 -0.5789 8605TIP3 H296715 10.132 6.654 15.157 -2.2427 -1.0003 1.9930 8606TIP3 OH296716 3.894 1.648 3.651 0.0416 0.3399 -0.2893 8606TIP3 H196717 3.967 1.679 3.705 0.9292 -1.7999 -0.1573 8606TIP3 H296718 3.816 1.667 3.704 0.8172 -0.8294 1.3627 8607TIP3 OH296719 3.733 3.785 13.019 -0.0851 -0.5249 -0.3551 8607TIP3 H196720 3.697 3.716 13.075 -0.8904 0.0868 -0.1021 8607TIP3 H296721 3.740 3.861 13.077 0.2461 -0.2255 -0.7817 8608TIP3 OH296722 0.518 0.222 14.544 0.2843 -0.2916 0.1103 8608TIP3 H196723 0.516 0.317 14.547 0.6092 -0.2374 3.9882 8608TIP3 H296724 0.427 0.196 14.527 -0.1202 0.7290 0.6525 8609TIP3 OH296725 6.280 4.591 0.459 -0.8450 -0.1386 0.0469 8609TIP3 H196726 6.308 4.606 0.550 -0.0146 -1.2888 -0.0010 8609TIP3 H296727 6.188 4.567 0.466 0.0805 -4.1305 1.0572 8610TIP3 OH296728 3.802 11.666 12.148 -0.5372 0.1592 0.1171 8610TIP3 H196729 3.756 11.583 12.157 0.3663 -0.5321 -1.2417 8610TIP3 H296730 3.741 11.723 12.101 -0.4099 -0.4373 -0.8063 8611TIP3 OH296731 0.623 5.286 2.114 0.3530 0.2725 0.8591 8611TIP3 H196732 0.700 5.330 2.150 -0.6365 0.6292 2.6682 8611TIP3 H296733 0.556 5.354 2.107 -0.2225 -0.2958 0.6713 8612TIP3 OH296734 7.826 8.929 0.701 -0.1436 -0.2990 0.4311 8612TIP3 H196735 7.915 8.922 0.733 -1.0937 -2.3142 2.9813 8612TIP3 H296736 7.819 9.018 0.667 2.5312 0.2045 1.0357 8613TIP3 OH296737 3.143 1.425 10.457 0.0994 0.3680 0.1228 8613TIP3 H196738 3.113 1.433 10.547 0.7217 -0.4978 0.4214 8613TIP3 H296739 3.227 1.471 10.455 1.2243 -1.5690 0.5928 8614TIP3 OH296740 4.096 1.249 0.133 -0.6108 -0.3114 -0.7647 8614TIP3 H196741 4.187 1.275 0.148 0.0015 -2.1605 -1.0879 8614TIP3 H296742 4.044 1.324 0.164 0.9561 0.1988 0.7391 8615TIP3 OH296743 5.533 6.189 0.985 -0.0340 -0.2209 -0.2975 8615TIP3 H196744 5.459 6.189 1.045 0.4746 0.8423 0.3555 8615TIP3 H296745 5.533 6.277 0.947 1.8645 0.3617 0.9562 8616TIP3 OH296746 8.795 8.872 2.138 -0.8958 -0.3530 0.0044 8616TIP3 H196747 8.888 8.882 2.161 -0.4746 0.2032 -1.6994 8616TIP3 H296748 8.754 8.834 2.215 1.3887 -3.9362 -0.2975 8617TIP3 OH296749 11.830 2.413 9.670 -0.5022 -0.3958 0.2644 8617TIP3 H196750 11.740 2.445 9.666 -0.3649 0.0754 0.7479 8617TIP3 H296751 11.869 2.440 9.588 -0.7856 -0.5578 0.0727 8618TIP3 OH296752 4.122 1.669 13.563 -0.4560 -0.0880 0.0388 8618TIP3 H196753 4.058 1.727 13.522 1.3291 1.8582 -0.1921 8618TIP3 H296754 4.124 1.591 13.507 -1.4437 0.5039 -0.8518 8619TIP3 OH296755 2.408 8.441 0.405 -0.1393 -0.1803 -0.5577 8619TIP3 H196756 2.456 8.520 0.429 1.9323 -1.6033 0.3445 8619TIP3 H296757 2.416 8.436 0.309 2.0712 -0.6043 -0.4171 8620TIP3 OH296758 2.239 11.434 0.740 -0.3236 -0.4698 0.1497 8620TIP3 H196759 2.151 11.453 0.773 -0.1729 -1.4805 1.1770 8620TIP3 H296760 2.274 11.368 0.800 0.8570 -0.6384 -0.6868 8621TIP3 OH296761 1.611 9.119 13.924 0.8697 -0.4127 0.1403 8621TIP3 H196762 1.546 9.186 13.906 -0.3038 -1.4775 0.2939 8621TIP3 H296763 1.687 9.168 13.958 -0.3795 0.7328 1.4002 8622TIP3 OH296764 11.842 9.231 11.397 -0.3796 0.2862 -0.1457 8622TIP3 H196765 11.926 9.186 11.402 -1.7452 -2.3951 2.6940 8622TIP3 H296766 11.859 9.317 11.436 0.9655 -0.4782 1.1003 8623TIP3 OH296767 10.723 6.415 11.234 -0.2251 -0.2728 -0.4302 8623TIP3 H196768 10.783 6.474 11.280 -0.8411 0.4153 -0.4850 8623TIP3 H296769 10.700 6.349 11.298 -0.8980 0.5500 0.1936 8624TIP3 OH296770 6.105 8.082 10.457 -0.4594 0.5544 -0.0114 8624TIP3 H196771 6.026 8.097 10.509 0.0300 1.6507 0.4317 8624TIP3 H296772 6.145 8.004 10.496 -0.9229 0.4402 0.2411 8625TIP3 OH296773 6.722 6.245 14.013 0.2106 0.1639 -0.2568 8625TIP3 H196774 6.673 6.269 14.092 -0.3065 -2.4441 0.3260 8625TIP3 H296775 6.654 6.234 13.946 0.5308 1.2448 -0.7722 8626TIP3 OH296776 10.714 10.567 11.694 0.1724 0.1101 0.1986 8626TIP3 H196777 10.629 10.581 11.652 0.2319 -1.5107 -0.5464 8626TIP3 H296778 10.763 10.647 11.675 -0.7136 0.5001 -0.5723 8627TIP3 OH296779 2.165 11.582 3.714 -0.4287 -0.2710 -0.4579 8627TIP3 H196780 2.167 11.496 3.755 -1.1011 -0.4324 -0.7400 8627TIP3 H296781 2.233 11.632 3.758 -1.4159 -0.2891 1.1773 8628TIP3 OH296782 1.071 2.755 14.364 0.4837 0.0055 0.2386 8628TIP3 H196783 0.986 2.720 14.394 0.0465 0.9014 0.0700 8628TIP3 H296784 1.117 2.776 14.445 0.1282 0.4928 0.3152 8629TIP3 OH296785 3.177 9.147 5.214 0.0083 0.0899 -0.3432 8629TIP3 H196786 3.193 9.193 5.297 -2.2935 -0.4721 0.4845 8629TIP3 H296787 3.243 9.078 5.212 -0.1014 -0.0911 1.1983 8630TIP3 OH296788 6.237 3.975 10.024 0.0782 0.0218 0.0656 8630TIP3 H196789 6.171 3.917 9.986 0.7530 0.1827 -1.4237 8630TIP3 H296790 6.223 4.059 9.979 1.4800 -0.0310 -0.5026 8631TIP3 OH296791 3.997 5.083 11.856 -0.0101 -0.1728 0.5143 8631TIP3 H196792 4.022 4.990 11.858 -3.2990 -1.1997 1.2326 8631TIP3 H296793 3.934 5.092 11.927 -1.5163 2.0393 -0.9771 8632TIP3 OH296794 1.523 2.222 13.151 0.1007 -0.1066 -0.2095 8632TIP3 H196795 1.488 2.159 13.213 -0.9465 0.8081 0.1455 8632TIP3 H296796 1.449 2.244 13.094 0.8603 -0.3925 -1.3560 8633TIP3 OH296797 9.111 3.776 10.946 0.2312 0.8896 -0.5576 8633TIP3 H196798 9.030 3.745 10.905 0.3862 0.9435 -0.9049 8633TIP3 H296799 9.081 3.825 11.022 -0.0143 -0.3727 0.1984 8634TIP3 OH296800 9.865 6.333 4.406 0.2014 0.0769 0.6590 8634TIP3 H196801 9.946 6.289 4.381 -0.8862 -2.2713 1.0414 8634TIP3 H296802 9.859 6.407 4.346 2.1892 -0.1885 0.0646 8635TIP3 OH296803 3.795 0.333 1.886 0.4038 0.4457 0.7241 8635TIP3 H196804 3.809 0.247 1.845 0.7315 1.1096 -0.6151 8635TIP3 H296805 3.867 0.341 1.948 1.6194 0.6053 -0.6450 8636TIP3 OH296806 0.589 10.405 11.480 0.1848 -0.2106 0.4682 8636TIP3 H196807 0.548 10.481 11.439 -1.8287 -1.7445 -0.4950 8636TIP3 H296808 0.672 10.395 11.433 -0.7116 -0.1291 -1.2203 8637TIP3 OH296809 8.726 4.576 1.715 0.2477 -0.0067 0.5671 8637TIP3 H196810 8.679 4.585 1.798 0.3145 -0.2940 0.6357 8637TIP3 H296811 8.818 4.581 1.739 0.2782 -0.5874 0.5676 8638TIP3 OH296812 9.819 1.458 15.381 0.6938 -0.0454 -0.1631 8638TIP3 H196813 9.809 1.455 15.285 -1.0581 0.2112 -0.0292 8638TIP3 H296814 9.886 1.524 15.396 1.6200 -0.7053 -1.2302 8639TIP3 OH296815 1.450 8.963 3.008 -0.1354 0.4541 0.5236 8639TIP3 H196816 1.389 9.036 3.024 0.0150 1.2761 -2.1727 8639TIP3 H296817 1.465 8.964 2.913 0.5466 -2.5899 0.4827 8640TIP3 OH296818 11.171 2.452 14.158 -0.4320 -0.0046 -0.2462 8640TIP3 H196819 11.170 2.522 14.092 0.4615 -1.0850 -1.4453 8640TIP3 H296820 11.168 2.371 14.107 0.8708 -0.8918 1.0199 8641TIP3 OH296821 0.008 3.941 3.452 -0.2224 0.4397 -0.3276 8641TIP3 H196822 12.051 3.898 3.426 0.4417 -0.5606 -0.7997 8641TIP3 H296823 0.061 3.945 3.372 1.2274 -1.3046 0.4571 8642TIP3 OH296824 5.836 7.231 10.244 0.0820 0.0185 -0.4144 8642TIP3 H196825 5.828 7.230 10.339 1.2109 2.3507 -0.2207 8642TIP3 H296826 5.756 7.189 10.212 -0.2653 -0.8964 1.5427 8643TIP3 OH296827 1.370 9.391 9.477 0.2273 -0.0342 0.3439 8643TIP3 H196828 1.300 9.326 9.475 -0.2246 0.4495 -0.4991 8643TIP3 H296829 1.443 9.349 9.432 -0.1806 0.1447 -0.5172 8644TIP3 OH296830 6.515 4.201 12.646 0.3943 0.4339 -0.2982 8644TIP3 H196831 6.553 4.276 12.693 -1.1128 0.4444 0.9552 8644TIP3 H296832 6.517 4.228 12.554 1.5079 1.2669 -0.0581 8645TIP3 OH296833 1.176 9.008 10.774 0.7222 0.1425 -0.2123 8645TIP3 H196834 1.165 9.102 10.763 -1.3503 0.0983 0.8839 8645TIP3 H296835 1.223 9.000 10.857 -0.8444 0.2348 0.7257 8646TIP3 OH296836 9.108 1.111 0.275 0.1663 -0.0851 0.7052 8646TIP3 H196837 9.015 1.091 0.282 0.2778 -0.9380 0.0332 8646TIP3 H296838 9.119 1.146 0.186 0.0860 2.5459 1.6610 8647TIP3 OH296839 10.899 7.554 11.162 0.0072 -0.5230 -0.0876 8647TIP3 H196840 10.922 7.626 11.221 -0.1984 -0.7353 0.2505 8647TIP3 H296841 10.841 7.594 11.097 -1.8570 -0.8036 1.3098 8648TIP3 OH296842 8.137 2.652 14.051 -0.3455 0.1236 0.2371 8648TIP3 H196843 8.090 2.714 14.107 -0.4395 0.0613 0.2263 8648TIP3 H296844 8.194 2.604 14.111 0.3031 0.7476 0.1493 8649TIP3 OH296845 7.927 5.239 15.388 0.4777 -0.1922 -0.3722 8649TIP3 H196846 7.932 5.150 15.355 -0.0384 -0.5576 0.5072 8649TIP3 H296847 7.846 5.274 15.351 -0.8437 -1.0629 1.5205 8650TIP3 OH296848 8.214 1.770 14.110 0.5449 0.2610 0.0353 8650TIP3 H196849 8.241 1.860 14.125 -1.3077 1.0595 -1.0323 8650TIP3 H296850 8.129 1.777 14.065 0.9736 -1.9819 -1.3195 8651TIP3 OH296851 2.105 11.137 15.111 0.1519 0.5268 0.2821 8651TIP3 H196852 2.092 11.055 15.063 -0.0465 1.0946 -0.6622 8651TIP3 H296853 2.200 11.147 15.118 0.2001 0.7210 -0.5174 8652TIP3 OH296854 3.187 5.194 1.319 -0.6403 0.1665 -0.0882 8652TIP3 H196855 3.119 5.220 1.255 -1.4385 0.3574 0.8171 8652TIP3 H296856 3.212 5.276 1.361 0.3963 0.1440 -0.6129 8653TIP3 OH296857 7.837 1.214 14.900 0.0041 -0.4664 -0.0535 8653TIP3 H196858 7.819 1.166 14.818 -0.8434 -1.2317 0.5608 8653TIP3 H296859 7.792 1.298 14.888 1.6731 0.3153 -1.2228 8654TIP3 OH296860 7.077 11.672 0.786 -0.5728 0.0231 0.2209 8654TIP3 H196861 7.069 11.765 0.809 -0.8868 0.3171 -1.0019 8654TIP3 H296862 7.010 11.629 0.838 -0.4551 0.4843 0.7679 8655TIP3 OH296863 0.997 9.280 10.797 -0.4274 -0.0828 0.3488 8655TIP3 H196864 0.960 9.284 10.885 1.0101 -1.4031 1.0736 8655TIP3 H296865 0.925 9.251 10.741 -1.6515 1.7997 0.8584 8656TIP3 OH296866 4.312 10.484 1.096 0.6374 -0.1626 -0.1657 8656TIP3 H196867 4.267 10.416 1.045 0.5521 -0.3720 0.1861 8656TIP3 H296868 4.396 10.495 1.052 -0.0989 0.8995 -1.4025 8657TIP3 OH296869 1.478 7.681 13.136 0.2491 0.1202 0.3637 8657TIP3 H196870 1.394 7.727 13.136 -1.3385 -2.5897 0.0042 8657TIP3 H296871 1.503 7.675 13.044 -0.5570 -1.3315 0.2053 8658TIP3 OH296872 11.708 0.784 10.043 -0.1097 -0.1810 -0.4116 8658TIP3 H196873 11.726 0.860 10.099 -0.9368 -0.5591 0.3953 8658TIP3 H296874 11.697 0.822 9.956 -0.2820 0.6061 -0.0620 8659TIP3 OH296875 6.083 3.457 11.833 -0.1402 0.0834 0.4454 8659TIP3 H196876 6.165 3.437 11.878 0.5473 0.4555 -0.6068 8659TIP3 H296877 6.094 3.546 11.801 -0.4967 -0.2634 -0.6832 8660TIP3 OH296878 1.735 6.791 4.737 0.1459 -1.0407 -0.1260 8660TIP3 H196879 1.799 6.849 4.696 -1.2363 -0.8438 -2.1590 8660TIP3 H296880 1.694 6.844 4.806 0.8411 -0.5647 -0.0740 8661TIP3 OH296881 11.862 0.463 9.515 0.2660 -0.4531 0.1443 8661TIP3 H196882 11.822 0.379 9.538 0.0652 -0.4006 -0.0102 8661TIP3 H296883 11.946 0.439 9.475 0.8910 -0.5263 1.4433 8662TIP3 OH296884 10.403 8.497 12.046 -0.0593 -0.1085 -0.7445 8662TIP3 H196885 10.499 8.497 12.050 -0.0144 -1.1895 -1.4884 8662TIP3 H296886 10.382 8.561 11.978 0.0088 1.7602 0.8808 8663TIP3 OH296887 2.999 9.957 6.001 0.0331 0.3802 0.0775 8663TIP3 H196888 2.975 9.966 5.909 2.8359 -0.1953 -0.8105 8663TIP3 H296889 2.995 10.046 6.036 1.2552 1.0097 -1.2905 8664TIP3 OH296890 0.303 6.052 13.403 0.3953 0.1907 0.4195 8664TIP3 H196891 0.261 5.983 13.352 1.9015 -0.7395 0.3838 8664TIP3 H296892 0.268 6.041 13.491 1.6666 -1.5951 0.7557 8665TIP3 OH296893 4.835 5.929 11.739 -0.2793 0.0233 0.2075 8665TIP3 H196894 4.865 5.874 11.811 -2.8166 0.0433 1.3983 8665TIP3 H296895 4.813 5.867 11.669 1.1492 -0.0754 -0.1896 8666TIP3 OH296896 1.099 5.059 11.175 -0.3286 0.6555 0.2349 8666TIP3 H196897 1.115 5.109 11.095 -0.2626 1.3751 0.6923 8666TIP3 H296898 1.166 4.991 11.174 -0.4534 0.5341 -0.4196 8667TIP3 OH296899 4.077 8.295 11.914 -0.0858 -0.0484 0.0566 8667TIP3 H196900 4.085 8.384 11.881 -0.8488 0.6339 1.6081 8667TIP3 H296901 4.085 8.304 12.009 0.4524 -1.7209 0.1958 8668TIP3 OH296902 10.411 2.730 0.241 -0.4287 0.1135 0.2835 8668TIP3 H196903 10.460 2.767 0.314 -0.7123 0.3179 0.3721 8668TIP3 H296904 10.370 2.805 0.199 -1.5680 -0.1503 0.8718 8669TIP3 OH296905 6.265 9.159 14.493 -0.3376 0.2737 0.0743 8669TIP3 H196906 6.291 9.223 14.560 2.6178 -1.1265 0.4346 8669TIP3 H296907 6.340 9.156 14.434 -1.6968 -0.6631 -1.6640 8670TIP3 OH296908 2.555 10.580 10.647 -0.0944 -0.1540 0.6069 8670TIP3 H196909 2.612 10.653 10.670 -0.1924 0.7699 -1.7643 8670TIP3 H296910 2.486 10.620 10.594 0.1345 -2.0019 -1.2057 8671TIP3 OH296911 6.499 0.496 10.493 -0.2231 0.0453 0.0875 8671TIP3 H196912 6.404 0.488 10.481 0.0699 -2.6407 -1.2670 8671TIP3 H296913 6.536 0.455 10.414 2.0600 -0.1404 1.1819 8672TIP3 OH296914 0.501 0.276 15.334 0.6448 -0.1067 0.6395 8672TIP3 H196915 0.422 0.300 15.382 1.1678 -2.5928 3.0065 8672TIP3 H296916 0.470 0.221 15.262 0.0252 1.9648 -0.7812 8673TIP3 OH296917 8.357 0.594 12.089 0.8058 -0.2621 0.0762 8673TIP3 H196918 8.322 0.683 12.094 -0.3762 -0.7139 0.3425 8673TIP3 H296919 8.419 0.596 12.016 0.2908 0.6188 -0.3496 8674TIP3 OH296920 5.920 8.630 10.861 -0.2632 0.1582 -0.6679 8674TIP3 H196921 5.954 8.717 10.882 3.0419 -1.3263 1.0610 8674TIP3 H296922 5.999 8.576 10.851 -2.1607 -2.7677 -0.9925 8675TIP3 OH296923 5.350 5.899 5.022 -0.3529 -0.0282 0.1235 8675TIP3 H196924 5.382 5.963 4.959 0.2923 -0.4573 0.0111 8675TIP3 H296925 5.426 5.878 5.076 -0.8066 0.0525 0.8055 8676TIP3 OH296926 2.891 2.699 13.524 0.5208 0.2027 -0.3453 8676TIP3 H196927 2.938 2.775 13.558 -2.7471 1.9680 0.6505 8676TIP3 H296928 2.939 2.674 13.445 1.2382 3.9802 -1.3230 8677TIP3 OH296929 10.883 2.549 12.844 -0.0769 -0.0213 -0.4385 8677TIP3 H196930 10.807 2.491 12.845 -0.4157 0.4146 0.3298 8677TIP3 H296931 10.849 2.633 12.814 0.4648 -0.2717 -1.8123 8678TIP3 OH296932 11.776 5.559 2.301 -0.2421 0.2537 0.2236 8678TIP3 H196933 11.748 5.606 2.222 0.7120 1.2449 0.4493 8678TIP3 H296934 11.870 5.543 2.288 -0.5537 -1.7319 0.1041 8679TIP3 OH296935 1.457 2.928 11.343 0.2982 -0.2092 -0.2061 8679TIP3 H196936 1.499 2.895 11.422 -0.4216 0.8542 0.6400 8679TIP3 H296937 1.470 3.023 11.347 2.2022 -0.2584 -2.4949 8680TIP3 OH296938 7.530 8.120 13.460 0.2794 0.1578 0.4181 8680TIP3 H196939 7.535 8.216 13.461 0.7308 0.1318 0.7201 8680TIP3 H296940 7.615 8.091 13.493 0.4765 -0.3552 -0.5063 8681TIP3 OH296941 5.720 8.220 12.999 0.1283 0.2694 0.3962 8681TIP3 H196942 5.784 8.193 12.934 1.4134 1.3514 1.1555 8681TIP3 H296943 5.744 8.172 13.078 0.2080 0.9073 0.7701 8682TIP3 OH296944 8.188 2.791 5.020 0.2365 0.1905 0.3424 8682TIP3 H196945 8.096 2.774 4.998 0.2158 0.3037 0.3405 8682TIP3 H296946 8.233 2.791 4.935 0.0769 1.1114 0.2543 8683TIP3 OH296947 1.265 0.618 3.971 -0.0216 -0.0289 -0.5592 8683TIP3 H196948 1.233 0.704 3.947 -1.5266 -0.0936 1.0406 8683TIP3 H296949 1.216 0.557 3.916 0.0412 0.0544 -0.7078 8684TIP3 OH296950 9.016 10.693 3.316 -0.0609 -0.7791 0.6018 8684TIP3 H196951 9.046 10.613 3.360 -1.8441 -0.4687 2.5475 8684TIP3 H296952 8.922 10.695 3.331 -0.1066 1.5742 0.4572 8685TIP3 OH296953 6.960 2.731 11.875 -0.4645 -0.2770 -0.7782 8685TIP3 H196954 6.919 2.810 11.840 -1.3088 -0.4516 -0.2210 8685TIP3 H296955 6.890 2.687 11.923 0.6400 -0.0244 1.1694 8686TIP3 OH296956 3.086 9.445 1.308 -0.5469 -0.4131 0.4308 8686TIP3 H196957 3.106 9.532 1.343 1.3744 -0.6305 -0.0403 8686TIP3 H296958 3.150 9.387 1.350 1.4122 -0.8004 -2.7838 8687TIP3 OH296959 10.452 3.209 4.116 0.2425 -0.1516 -0.0880 8687TIP3 H196960 10.401 3.129 4.102 0.7910 -0.1157 -2.8868 8687TIP3 H296961 10.523 3.203 4.053 2.1745 1.0978 1.8321 8688TIP3 OH296962 7.969 5.515 2.341 0.0036 -0.0511 -0.0118 8688TIP3 H196963 7.981 5.432 2.294 0.2480 -0.9763 1.6312 8688TIP3 H296964 7.887 5.550 2.306 -1.2089 -2.0117 0.6948 8689TIP3 OH296965 9.085 4.462 14.704 -0.0114 -0.5790 -0.1009 8689TIP3 H196966 9.057 4.383 14.658 -0.7693 0.3140 -1.2193 8689TIP3 H296967 9.075 4.533 14.640 1.8343 0.2745 0.4600 8690TIP3 OH296968 9.887 10.108 12.992 -0.0756 0.4303 0.3291 8690TIP3 H196969 9.795 10.090 13.013 -0.2347 0.0721 -0.6181 8690TIP3 H296970 9.912 10.037 12.934 0.3029 1.4287 -0.7663 8691TIP3 OH296971 11.868 10.121 13.898 0.5310 -0.3027 0.3497 8691TIP3 H196972 11.812 10.175 13.954 0.1375 0.7224 -0.9799 8691TIP3 H296973 11.955 10.158 13.909 0.4526 -0.0986 0.2959 8692TIP3 OH296974 5.920 2.829 11.273 -0.0647 0.2165 -0.2090 8692TIP3 H196975 6.010 2.806 11.248 -0.0871 1.3053 -1.3980 8692TIP3 H296976 5.906 2.785 11.356 1.5704 -0.0058 -0.0227 8693TIP3 OH296977 5.997 3.118 10.544 0.3683 0.1589 -0.3944 8693TIP3 H196978 6.018 3.090 10.633 1.4379 -0.7765 -0.9094 8693TIP3 H296979 5.920 3.067 10.520 -1.1412 1.8140 0.6363 8694TIP3 OH296980 6.334 7.525 0.610 0.1949 -0.4614 0.1022 8694TIP3 H196981 6.244 7.508 0.581 -0.2724 -0.8537 1.6360 8694TIP3 H296982 6.330 7.612 0.648 -0.1347 -1.3042 2.1670 8695TIP3 OH296983 5.753 3.603 12.806 -0.1895 -0.4614 0.0367 8695TIP3 H196984 5.731 3.573 12.894 0.2109 -0.1497 0.2448 8695TIP3 H296985 5.846 3.582 12.796 -0.0889 0.0321 -0.0913 8696TIP3 OH296986 9.599 1.696 2.779 -0.2064 0.1547 -0.2563 8696TIP3 H196987 9.679 1.648 2.800 -0.6408 -0.5441 -0.1420 8696TIP3 H296988 9.607 1.779 2.825 0.8242 0.4474 -0.9238 8697TIP3 OH296989 4.296 7.905 11.618 -0.4393 0.3526 -0.1101 8697TIP3 H196990 4.256 7.956 11.688 -0.6404 1.8978 -1.2888 8697TIP3 H296991 4.297 7.964 11.543 -0.5263 -1.3402 -1.5129 8698TIP3 OH296992 8.897 0.735 4.245 -0.6088 0.1121 0.0118 8698TIP3 H196993 8.949 0.815 4.242 -0.9150 0.4075 1.5863 8698TIP3 H296994 8.859 0.734 4.333 -0.8570 -1.6075 -0.0723 8699TIP3 OH296995 3.511 9.304 1.304 -0.2379 0.3232 0.0082 8699TIP3 H196996 3.539 9.213 1.320 0.6602 0.4287 -0.8626 8699TIP3 H296997 3.541 9.323 1.215 0.2030 1.7081 0.4301 8700TIP3 OH296998 9.339 10.154 4.254 -0.1748 0.2496 0.1705 8700TIP3 H196999 9.347 10.094 4.180 0.1085 0.3357 0.1319 8700TIP3 H297000 9.288 10.105 4.319 0.5578 -0.2570 0.3771 8701TIP3 OH297001 3.218 8.193 13.561 0.2999 0.2302 0.3278 8701TIP3 H197002 3.213 8.193 13.657 -0.9635 0.1819 0.2820 8701TIP3 H297003 3.227 8.101 13.537 0.7123 0.2503 0.4011 8702TIP3 OH297004 1.019 1.631 15.289 0.4757 -0.3222 0.1910 8702TIP3 H197005 1.025 1.725 15.302 0.9213 -0.7012 3.7011 8702TIP3 H297006 1.079 1.613 15.216 2.4044 1.8299 1.1208 8703TIP3 OH297007 7.410 0.763 14.873 -0.6418 0.4365 -0.4548 8703TIP3 H197008 7.367 0.680 14.890 -0.4047 0.6406 1.3491 8703TIP3 H297009 7.412 0.770 14.777 -1.5105 -1.1642 -0.6256 8704TIP3 OH297010 10.777 9.263 4.647 0.0810 0.2001 0.5142 8704TIP3 H197011 10.758 9.351 4.614 -1.7004 0.4261 1.9640 8704TIP3 H297012 10.836 9.278 4.721 0.6324 0.0662 0.1078 8705TIP3 OH297013 2.759 10.309 5.166 -0.4961 0.1553 -0.6473 8705TIP3 H197014 2.762 10.296 5.072 -2.3763 0.1730 -0.7448 8705TIP3 H297015 2.813 10.239 5.202 0.7936 0.5510 -1.7348 8706TIP3 OH297016 0.777 10.503 12.966 0.1869 -0.2355 -0.7119 8706TIP3 H197017 0.866 10.476 12.988 0.9177 0.9303 -2.0759 8706TIP3 H297018 0.763 10.466 12.878 -1.0301 -1.1593 -0.1579 8707TIP3 OH297019 9.828 10.563 11.051 -0.3740 0.2815 -0.3601 8707TIP3 H197020 9.813 10.512 11.130 -1.3563 0.5617 -0.3558 8707TIP3 H297021 9.846 10.652 11.082 -0.6801 0.3740 -0.4387 8708TIP3 OH297022 12.091 4.401 1.442 -0.1876 0.4426 0.1490 8708TIP3 H197023 12.034 4.473 1.412 -1.7176 0.3354 2.5280 8708TIP3 H297024 12.043 4.322 1.417 -0.2887 0.3304 0.6808 8709TIP3 OH297025 1.696 1.580 5.516 -0.2643 0.9841 0.3236 8709TIP3 H197026 1.622 1.571 5.577 -0.3390 0.5358 0.1707 8709TIP3 H297027 1.741 1.659 5.545 -0.4233 0.8962 0.8281 8710TIP3 OH297028 5.803 3.713 2.660 0.5740 0.3476 0.5571 8710TIP3 H197029 5.880 3.769 2.667 1.5862 -1.0934 1.6020 8710TIP3 H297030 5.838 3.625 2.649 -0.9685 -0.1165 -1.0402 8711TIP3 OH297031 10.779 3.550 12.733 -0.3266 0.2389 -0.0566 8711TIP3 H197032 10.713 3.512 12.791 -0.9879 1.5066 0.0617 8711TIP3 H297033 10.754 3.642 12.726 0.4692 0.3764 -1.3613 8712TIP3 OH297034 4.179 3.945 14.349 -0.2269 0.2051 -0.0193 8712TIP3 H197035 4.132 3.991 14.419 0.2043 1.7698 -0.7043 8712TIP3 H297036 4.125 3.960 14.271 0.8110 1.0783 -0.5971 8713TIP3 OH297037 11.902 2.342 11.029 -0.8110 0.2570 -0.0251 8713TIP3 H197038 11.869 2.391 11.104 -0.3242 0.0846 0.3073 8713TIP3 H297039 11.824 2.323 10.977 -1.2619 -0.2927 0.8312 8714TIP3 OH297040 0.252 4.450 3.838 -0.1610 -0.1271 0.3129 8714TIP3 H197041 0.287 4.399 3.765 -0.6652 -0.3184 0.2074 8714TIP3 H297042 0.219 4.530 3.798 -1.3196 -0.6507 0.2000 8715TIP3 OH297043 0.687 5.969 4.952 0.3415 0.2603 -0.0487 8715TIP3 H197044 0.719 5.900 5.010 1.6226 0.0917 -0.9162 8715TIP3 H297045 0.635 5.924 4.886 1.0067 0.1267 -0.4945 8716TIP3 OH297046 5.685 7.162 11.667 -0.1287 0.1763 0.1276 8716TIP3 H197047 5.776 7.160 11.638 -0.3321 1.9894 -0.7664 8716TIP3 H297048 5.690 7.187 11.760 0.2874 -0.5797 0.3272 8717TIP3 OH297049 11.187 10.679 4.567 -0.6809 -0.5061 -0.4422 8717TIP3 H197050 11.281 10.666 4.575 -0.6640 -0.3449 -0.3791 8717TIP3 H297051 11.168 10.753 4.624 -0.8523 -0.5653 -0.4216 8718TIP3 OH297052 6.099 9.415 3.211 -0.5314 -0.5904 -0.0495 8718TIP3 H197053 6.073 9.327 3.241 -0.3873 -0.1023 1.5958 8718TIP3 H297054 6.060 9.422 3.124 -3.6433 -0.9493 1.1554 8719TIP3 OH297055 0.237 11.536 1.403 0.4206 -0.8875 -0.2984 8719TIP3 H197056 0.304 11.552 1.469 0.4116 -3.1093 0.3067 8719TIP3 H297057 0.232 11.618 1.354 0.0782 1.0600 2.7213 8720TIP3 OH297058 11.760 11.711 1.555 0.2078 0.4595 -0.2150 8720TIP3 H197059 11.772 11.796 1.512 0.4726 0.1839 -0.7028 8720TIP3 H297060 11.784 11.726 1.646 -1.9484 1.4502 0.2379 8721TIP3 OH297061 2.479 8.465 12.232 -0.2982 0.4478 0.1836 8721TIP3 H197062 2.384 8.474 12.220 -0.1105 2.4639 -0.1958 8721TIP3 H297063 2.510 8.430 12.148 -0.4844 1.9442 -0.5474 8722TIP3 OH297064 5.168 6.030 15.105 0.0693 0.1375 -0.2366 8722TIP3 H197065 5.183 6.045 15.012 2.5349 -0.1782 0.0534 8722TIP3 H297066 5.240 5.973 15.133 -1.7759 -1.5757 1.4356 8723TIP3 OH297067 4.852 8.830 13.181 -0.1022 0.3229 -0.0975 8723TIP3 H197068 4.800 8.768 13.232 -1.9832 1.5026 -0.4872 8723TIP3 H297069 4.837 8.805 13.090 -3.6715 3.2152 -0.5133 8724TIP3 OH297070 10.908 10.465 13.422 -0.6528 -0.1530 1.0390 8724TIP3 H197071 10.836 10.421 13.465 -3.5046 1.2079 -1.9276 8724TIP3 H297072 10.935 10.533 13.483 -2.4391 -0.1899 1.9209 8725TIP3 OH297073 2.578 7.793 5.146 -0.2321 0.1212 -0.1873 8725TIP3 H197074 2.621 7.750 5.072 0.6852 0.1407 0.3225 8725TIP3 H297075 2.543 7.874 5.110 0.9216 0.5281 -0.4396 8726TIP3 OH297076 9.695 8.289 12.955 -0.4265 0.4627 -0.0476 8726TIP3 H197077 9.728 8.239 12.880 -0.1823 1.1296 -0.3932 8726TIP3 H297078 9.762 8.355 12.971 -2.0531 2.5864 -1.4884 8727TIP3 OH297079 5.088 11.808 4.250 0.4420 -0.3582 -0.0103 8727TIP3 H197080 5.000 11.845 4.261 -0.2083 -1.1618 -2.0412 8727TIP3 H297081 5.123 11.804 4.339 -1.7788 -0.5030 0.9385 8728TIP3 OH297082 11.154 8.329 10.206 0.2954 0.3358 0.6010 8728TIP3 H197083 11.208 8.371 10.273 2.3720 0.8080 -1.2382 8728TIP3 H297084 11.110 8.402 10.162 -2.5460 -0.0646 2.4624 8729TIP3 OH297085 2.789 2.815 5.304 -0.0913 -0.1894 0.4330 8729TIP3 H197086 2.709 2.786 5.261 0.3235 -1.7405 0.6378 8729TIP3 H297087 2.769 2.807 5.398 0.4161 -0.9377 0.4806 8730TIP3 OH297088 11.588 4.059 4.220 -0.1727 -0.0938 0.2351 8730TIP3 H197089 11.592 3.965 4.204 -1.1288 -0.3046 1.0703 8730TIP3 H297090 11.601 4.067 4.315 0.2456 0.6464 0.1202 8731TIP3 OH297091 5.729 5.846 11.317 0.0944 -0.4561 0.4878 8731TIP3 H197092 5.758 5.805 11.235 -1.6951 -1.5402 0.3452 8731TIP3 H297093 5.643 5.808 11.334 0.6597 -0.7612 3.2201 8732TIP3 OH297094 10.243 8.858 15.359 0.2130 -0.1388 -0.2200 8732TIP3 H197095 10.192 8.866 15.279 -1.8752 2.7869 1.2202 8732TIP3 H297096 10.319 8.915 15.345 -0.4402 0.8184 0.0320 8733TIP3 OH297097 4.514 10.414 5.040 -0.6333 0.1826 0.3984 8733TIP3 H197098 4.491 10.377 4.954 -1.6987 0.4811 0.5414 8733TIP3 H297099 4.483 10.505 5.035 -1.0684 0.0831 1.2434 8734TIP3 OH297100 0.151 1.161 10.157 -0.1911 1.0098 0.2887 8734TIP3 H197101 0.228 1.119 10.196 -1.6485 -0.1782 2.0344 8734TIP3 H297102 0.182 1.191 10.071 1.2595 -2.8330 -0.7585 8735TIP3 OH297103 2.613 9.945 4.004 0.0331 1.0704 0.0719 8735TIP3 H197104 2.628 10.016 4.067 -1.8861 0.2778 1.5433 8735TIP3 H297105 2.520 9.952 3.983 -0.0832 -0.7350 -0.1070 8736TIP3 OH297106 6.631 2.740 5.347 0.1229 -0.0306 -0.1169 8736TIP3 H197107 6.655 2.649 5.363 -1.2258 -0.3790 0.0225 8736TIP3 H297108 6.664 2.759 5.259 -0.0212 -0.8022 -0.3415 8737TIP3 OH297109 6.647 11.235 0.199 -0.5285 0.0297 0.4113 8737TIP3 H197110 6.635 11.325 0.168 2.2235 -0.4383 -2.5905 8737TIP3 H297111 6.723 11.239 0.257 -0.9303 -0.2492 0.9649 8738TIP3 OH297112 2.282 11.963 5.569 -0.0473 -0.1182 0.2273 8738TIP3 H197113 2.221 12.026 5.529 -0.2960 0.9906 2.2426 8738TIP3 H297114 2.283 11.986 5.662 1.5609 -1.7221 0.6590 8739TIP3 OH297115 6.963 2.635 2.505 0.8961 -0.4755 0.1693 8739TIP3 H197116 7.041 2.600 2.549 0.6948 -1.3696 -0.1720 8739TIP3 H297117 6.889 2.592 2.549 0.6479 -0.5886 -0.3555 8740TIP3 OH297118 1.941 11.022 5.635 -0.2595 -0.4100 -0.1556 8740TIP3 H197119 1.889 11.084 5.585 1.6154 -0.2261 -2.0318 8740TIP3 H297120 1.879 10.980 5.695 -2.0278 1.4863 -0.5675 8741TIP3 OH297121 5.310 2.172 1.505 -0.3279 -0.3896 -0.1289 8741TIP3 H197122 5.299 2.265 1.523 -0.4648 -0.3729 -0.2934 8741TIP3 H297123 5.337 2.169 1.413 2.3763 -0.3483 0.5837 8742TIP3 OH297124 8.897 4.400 10.312 0.4485 -0.2488 -0.7608 8742TIP3 H197125 8.955 4.441 10.377 -0.0623 -1.2074 0.3400 8742TIP3 H297126 8.817 4.453 10.316 0.8748 0.4811 -1.5737 8743TIP3 OH297127 7.477 2.736 12.082 0.0085 -0.2821 -0.3617 8743TIP3 H197128 7.535 2.737 12.158 0.5387 -0.3742 -0.7569 8743TIP3 H297129 7.391 2.758 12.117 0.5465 1.4149 0.0067 8744TIP3 OH297130 1.032 9.923 3.254 -0.1504 -0.4297 -0.0389 8744TIP3 H197131 1.067 9.840 3.287 0.4315 -0.5822 -1.0046 8744TIP3 H297132 1.071 9.990 3.309 -1.5770 -0.8390 1.5642 8745TIP3 OH297133 4.110 4.489 2.320 0.7454 0.6079 0.5889 8745TIP3 H197134 4.199 4.473 2.288 0.3663 -1.1846 0.3072 8745TIP3 H297135 4.054 4.477 2.243 0.1123 -0.2464 1.1583 8746TIP3 OH297136 9.812 5.552 5.197 -0.1856 -0.6068 -0.3672 8746TIP3 H197137 9.859 5.571 5.116 0.2394 2.8112 0.5005 8746TIP3 H297138 9.862 5.482 5.238 1.5321 -0.1459 -1.5445 8747TIP3 OH297139 12.093 1.290 0.999 -0.1212 0.1566 0.0685 8747TIP3 H197140 0.021 1.345 0.940 -0.2860 0.3300 0.0835 8747TIP3 H297141 0.026 1.275 1.074 -0.2672 0.7487 0.3001 8748TIP3 OH297142 3.443 9.457 4.093 -0.1257 0.0095 0.5054 8748TIP3 H197143 3.498 9.388 4.057 0.7520 0.9545 -0.0174 8748TIP3 H297144 3.479 9.538 4.056 -0.4868 0.8335 1.9088 8749TIP3 OH297145 8.751 8.466 14.377 0.0406 -0.1258 0.1433 8749TIP3 H197146 8.834 8.419 14.373 0.6782 0.6482 2.5362 8749TIP3 H297147 8.722 8.454 14.468 -0.5377 2.7571 0.4099 8750TIP3 OH297148 6.170 12.074 10.652 0.0986 -0.6595 -0.0110 8750TIP3 H197149 6.181 12.026 10.734 1.0769 -1.6348 -0.6810 8750TIP3 H297150 6.250 0.003 10.644 0.5421 -1.4435 -0.8786 8751TIP3 OH297151 1.028 9.811 11.330 0.1523 0.0966 0.1177 8751TIP3 H197152 1.028 9.845 11.240 -2.1428 1.3975 0.5488 8751TIP3 H297153 1.009 9.887 11.384 1.6943 -0.6274 1.7783 8752TIP3 OH297154 3.920 8.606 11.074 -0.9308 0.0722 0.3765 8752TIP3 H197155 4.010 8.627 11.098 -0.1714 -1.5001 -0.9216 8752TIP3 H297156 3.885 8.558 11.149 -0.0963 -0.8149 0.2210 8753TIP3 OH297157 2.470 10.322 1.975 -0.4161 0.6002 -0.0437 8753TIP3 H197158 2.452 10.416 1.970 0.3965 0.7309 -0.5738 8753TIP3 H297159 2.492 10.307 2.067 -1.3596 0.7628 0.2271 8754TIP3 OH297160 2.733 9.879 4.417 0.7619 -0.3582 -0.4122 8754TIP3 H197161 2.737 9.783 4.426 1.3554 -0.3713 -0.7425 8754TIP3 H297162 2.824 9.907 4.427 0.6428 0.1364 -0.7056 8755TIP3 OH297163 11.608 0.431 13.236 0.0726 -0.3044 0.6156 8755TIP3 H197164 11.554 0.364 13.196 0.9462 -1.4548 1.3173 8755TIP3 H297165 11.580 0.513 13.194 -0.7179 -1.1475 -0.5462 8756TIP3 OH297166 7.446 2.526 11.308 -0.2512 0.4844 -0.9178 8756TIP3 H197167 7.516 2.552 11.368 -0.2762 1.4411 -1.2831 8756TIP3 H297168 7.491 2.476 11.239 -0.0276 0.5157 -0.7964 8757TIP3 OH297169 3.247 8.458 2.524 -0.0363 0.3124 0.1915 8757TIP3 H197170 3.194 8.516 2.470 1.6619 0.8027 -1.0340 8757TIP3 H297171 3.267 8.509 2.602 -0.4862 0.5117 0.1743 8758TIP3 OH297172 4.846 11.729 0.764 -0.0407 0.0589 -0.4743 8758TIP3 H197173 4.815 11.700 0.850 -1.6149 -1.6663 -1.5487 8758TIP3 H297174 4.801 11.812 0.749 -0.0403 0.1861 0.2028 8759TIP3 OH297175 7.376 5.699 0.355 0.3408 0.0585 -0.2393 8759TIP3 H197176 7.351 5.775 0.408 0.4081 0.5101 -0.8360 8759TIP3 H297177 7.345 5.720 0.267 -0.5837 -1.0843 -0.2054 8760TIP3 OH297178 7.645 4.424 0.219 0.1625 -0.0040 -0.0077 8760TIP3 H197179 7.555 4.394 0.227 0.3423 -0.8123 -0.8328 8760TIP3 H297180 7.668 4.455 0.306 -0.7930 -0.1252 0.2957 8761TIP3 OH297181 10.428 5.219 12.231 0.0587 0.6275 -0.1147 8761TIP3 H197182 10.364 5.163 12.187 -0.0873 2.9304 -3.1323 8761TIP3 H297183 10.508 5.168 12.233 -1.1581 -1.4072 1.5865 8762TIP3 OH297184 6.643 11.243 12.975 0.2537 1.1736 -0.1581 8762TIP3 H197185 6.716 11.224 12.915 0.6490 1.1953 0.3127 8762TIP3 H297186 6.675 11.313 13.031 1.1323 -0.9665 2.2241 8763TIP3 OH297187 5.948 0.943 9.122 0.8767 -0.5285 0.1765 8763TIP3 H197188 5.897 0.963 9.043 0.1436 -0.0789 0.7513 8763TIP3 H297189 5.989 1.027 9.145 0.9912 -0.6307 0.3421 8764TIP3 OH297190 5.930 10.415 12.573 0.2774 0.0919 0.2487 8764TIP3 H197191 6.021 10.434 12.554 0.8572 -1.0097 1.7501 8764TIP3 H297192 5.927 10.320 12.588 -1.1059 0.1079 0.2652 8765TIP3 OH297193 10.805 2.989 10.299 -0.0241 -0.2091 -0.1407 8765TIP3 H197194 10.843 3.063 10.251 -1.6928 1.0336 0.3612 8765TIP3 H297195 10.773 3.027 10.380 0.2546 -1.7671 0.7333 8766TIP3 OH297196 8.073 7.741 12.106 -0.3741 -0.0899 -0.1522 8766TIP3 H197197 8.017 7.679 12.058 0.9795 -1.4298 -0.0998 8766TIP3 H297198 8.096 7.808 12.042 -0.1403 -0.8235 -0.8509 8767TIP3 OH297199 5.481 10.372 13.295 -0.5214 0.2788 0.4339 8767TIP3 H197200 5.403 10.352 13.347 -1.9214 1.2777 -1.1943 8767TIP3 H297201 5.552 10.324 13.339 -2.2132 -1.5270 1.3654 8768TIP3 OH297202 9.739 8.611 12.395 -0.5011 -0.1033 0.0545 8768TIP3 H197203 9.675 8.669 12.437 -0.0443 1.3997 -1.2518 8768TIP3 H297204 9.824 8.641 12.428 -0.3747 -1.7793 1.4018 8769TIP3 OH297205 3.782 2.101 11.632 0.3175 0.1306 -0.0907 8769TIP3 H197206 3.779 2.049 11.712 0.6453 0.2915 0.0301 8769TIP3 H297207 3.876 2.114 11.616 0.2371 2.0080 0.7473 8770TIP3 OH297208 1.655 10.420 13.864 -0.0824 -0.5174 -0.5754 8770TIP3 H197209 1.729 10.362 13.884 -0.4917 -0.7426 0.3813 8770TIP3 H297210 1.640 10.409 13.770 -0.0206 -1.8212 -0.4526 8771TIP3 OH297211 5.122 5.541 0.784 -0.0046 -0.0870 0.3369 8771TIP3 H197212 5.108 5.615 0.725 0.1410 -0.7984 -0.5937 8771TIP3 H297213 5.214 5.518 0.772 0.2043 0.1797 1.3330 8772TIP3 OH297214 11.152 0.987 14.930 0.1848 -0.0093 0.0299 8772TIP3 H197215 11.158 1.076 14.895 0.2230 -0.8408 -2.2759 8772TIP3 H297216 11.228 0.979 14.987 -0.1550 1.6116 0.7656 8773TIP3 OH297217 3.378 10.252 2.252 0.3956 0.1918 0.7273 8773TIP3 H197218 3.363 10.160 2.234 2.6361 0.0204 -0.6542 8773TIP3 H297219 3.380 10.293 2.166 1.9225 1.0570 1.1242 8774TIP3 OH297220 4.790 0.396 0.339 0.2032 0.2092 0.2983 8774TIP3 H197221 4.844 0.347 0.277 -1.2644 -1.6090 0.3395 8774TIP3 H297222 4.725 0.440 0.285 0.9579 1.3766 0.3301 8775TIP3 OH297223 1.142 0.942 12.165 -1.2721 0.3281 -0.1562 8775TIP3 H197224 1.205 0.891 12.216 -1.6424 -0.0355 -0.0570 8775TIP3 H297225 1.058 0.898 12.180 -1.4618 0.4885 -0.7134 8776TIP3 OH297226 0.292 1.232 13.872 -0.3125 -0.8141 0.2892 8776TIP3 H197227 0.234 1.164 13.905 -1.5823 0.2107 0.2252 8776TIP3 H297228 0.236 1.290 13.822 0.9970 -0.4719 -0.8410 8777TIP3 OH297229 1.501 5.507 13.841 0.1142 -1.1784 -0.7352 8777TIP3 H197230 1.434 5.561 13.881 0.6007 -0.7210 -0.5239 8777TIP3 H297231 1.508 5.539 13.751 -0.2621 -1.5290 -0.8939 8778TIP3 OH297232 3.490 7.766 0.485 -0.4448 0.6710 0.0975 8778TIP3 H197233 3.531 7.763 0.398 -0.7997 0.2767 -0.0597 8778TIP3 H297234 3.440 7.685 0.491 -1.2976 1.1848 0.2335 8779TIP3 OH297235 11.107 11.203 14.945 -0.3908 -0.1333 0.3666 8779TIP3 H197236 11.132 11.243 14.862 -2.4145 0.3332 -0.0716 8779TIP3 H297237 11.140 11.263 15.012 -0.2786 0.3966 -0.1584 8780TIP3 OH297238 9.046 10.940 3.207 0.0179 -0.2171 0.2815 8780TIP3 H197239 9.020 10.900 3.124 0.2905 1.3997 -0.6139 8780TIP3 H297240 9.040 10.868 3.271 -3.2487 -0.7577 -0.4800 8781TIP3 OH297241 0.987 6.907 4.885 -0.7204 0.1719 -0.5429 8781TIP3 H197242 0.907 6.954 4.861 -0.9177 -0.7821 -1.8489 8781TIP3 H297243 0.963 6.858 4.964 -1.4338 -0.1276 -0.9425 8782TIP3 OH297244 10.069 0.016 4.288 -0.6814 -0.2892 -0.0588 8782TIP3 H197245 10.161 0.027 4.264 -0.3335 0.0929 1.3323 8782TIP3 H297246 10.050 12.048 4.268 -0.0547 -0.3245 -0.5268 8783TIP3 OH297247 10.612 1.678 12.732 -0.5989 -0.1271 0.1486 8783TIP3 H197248 10.696 1.637 12.712 -0.8958 -0.6223 -0.0784 8783TIP3 H297249 10.547 1.620 12.694 -0.9971 0.9327 -0.8459 8784TIP3 OH297250 8.502 3.588 10.874 -0.0143 0.0450 -0.0601 8784TIP3 H197251 8.484 3.679 10.897 -0.2333 0.2599 -1.0410 8784TIP3 H297252 8.523 3.546 10.958 -2.4167 0.4029 0.7980 8785TIP3 OH297253 2.664 11.550 1.057 -0.1571 -0.3826 0.6029 8785TIP3 H197254 2.637 11.459 1.046 -1.1144 0.0019 -0.4353 8785TIP3 H297255 2.598 11.587 1.117 -2.2736 0.6305 -2.1467 8786TIP3 OH297256 8.851 5.592 10.411 -0.3488 0.1749 -0.3125 8786TIP3 H197257 8.902 5.673 10.414 1.3200 -0.8390 -0.1905 8786TIP3 H297258 8.803 5.597 10.328 -0.2382 1.2626 -0.3259 8787TIP3 OH297259 0.362 10.683 10.079 -0.2953 -0.3764 -0.2722 8787TIP3 H197260 0.432 10.748 10.080 -0.9506 0.3365 0.9689 8787TIP3 H297261 0.407 10.599 10.070 0.7794 0.0041 1.1900 8788TIP3 OH297262 3.726 10.777 0.848 0.1335 -0.5477 0.4565 8788TIP3 H197263 3.656 10.841 0.840 0.4695 -0.3089 -0.9598 8788TIP3 H297264 3.742 10.748 0.758 3.0308 0.7326 0.4318 8789TIP3 OH297265 3.269 7.306 1.950 -0.0972 -0.2004 0.1591 8789TIP3 H197266 3.309 7.336 1.869 1.9951 0.2879 1.3140 8789TIP3 H297267 3.230 7.221 1.927 -0.0400 0.1857 -1.4710 8790TIP3 OH297268 4.002 3.892 10.353 -0.0646 0.2604 0.3189 8790TIP3 H197269 4.006 3.956 10.282 -0.1107 -1.7621 -1.6015 8790TIP3 H297270 4.087 3.849 10.352 -1.5134 -2.9147 -1.6839 8791TIP3 OH297271 0.858 10.275 2.770 -0.0363 -0.2650 -0.1316 8791TIP3 H197272 0.840 10.219 2.846 -0.5569 1.0656 0.7636 8791TIP3 H297273 0.772 10.287 2.729 -0.0752 0.5439 0.1724 8792TIP3 OH297274 10.067 4.409 3.911 -0.8284 -0.1947 0.1524 8792TIP3 H197275 10.025 4.423 3.826 0.0252 0.6016 -0.1446 8792TIP3 H297276 9.995 4.417 3.974 -1.0081 2.2062 -0.2632 8793TIP3 OH297277 0.420 2.834 12.586 0.2532 0.2780 0.5709 8793TIP3 H197278 0.403 2.750 12.627 -0.2058 -0.2030 -0.5668 8793TIP3 H297279 0.506 2.824 12.545 -0.3734 -0.0965 -0.6784 8794TIP3 OH297280 8.693 4.289 13.163 -0.3221 -0.2916 0.4065 8794TIP3 H197281 8.655 4.228 13.225 -1.0469 -1.3966 -1.0487 8794TIP3 H297282 8.650 4.373 13.181 -2.4638 -1.1890 -0.2520 8795TIP3 OH297283 5.706 5.126 10.005 0.1288 -0.0088 0.1987 8795TIP3 H197284 5.626 5.171 9.981 0.9602 0.7950 -1.1668 8795TIP3 H297285 5.717 5.145 10.098 0.3925 2.5711 -0.2865 8796TIP3 OH297286 3.013 3.467 12.975 -0.1131 0.3041 0.6373 8796TIP3 H197287 3.043 3.544 13.023 -1.0994 0.8329 0.4389 8796TIP3 H297288 2.970 3.413 13.041 0.8810 -0.2604 0.8430 8797TIP3 OH297289 7.660 1.505 4.611 0.2984 0.1794 -0.2270 8797TIP3 H197290 7.587 1.544 4.563 0.8767 -0.0932 -1.3628 8797TIP3 H297291 7.619 1.462 4.686 -0.7655 -0.3151 -1.0652 8798TIP3 OH297292 5.417 6.340 0.304 0.2847 0.2597 0.5079 8798TIP3 H197293 5.493 6.316 0.251 0.4178 2.8350 -0.6384 8798TIP3 H297294 5.426 6.290 0.385 1.8522 -1.3273 -0.5886 8799TIP3 OH297295 1.368 5.786 14.660 -0.7128 0.0588 0.0555 8799TIP3 H197296 1.382 5.876 14.630 -0.5367 0.1609 0.4392 8799TIP3 H297297 1.427 5.734 14.605 -1.2627 0.1035 -0.5854 8800TIP3 OH297298 11.461 2.726 3.602 -0.1603 0.3426 0.2974 8800TIP3 H197299 11.377 2.684 3.581 0.3784 -0.3155 -0.6469 8800TIP3 H297300 11.496 2.673 3.674 -0.2797 0.2386 0.2802 8801TIP3 OH297301 3.254 9.084 0.766 0.0389 -0.4759 -0.1930 8801TIP3 H197302 3.218 9.097 0.678 -0.3558 -2.6291 -0.4075 8801TIP3 H297303 3.348 9.100 0.756 0.1299 -1.4854 -1.2267 8802TIP3 OH297304 10.956 5.372 1.939 0.0201 0.2214 0.5332 8802TIP3 H197305 10.891 5.304 1.955 -0.5246 0.2756 -1.2648 8802TIP3 H297306 10.905 5.451 1.921 0.6213 0.6726 0.7454 8803TIP3 OH297307 11.436 0.030 10.516 -0.3227 0.3307 -0.6570 8803TIP3 H197308 11.341 0.016 10.522 -0.4251 1.1996 0.0670 8803TIP3 H297309 11.471 12.108 10.592 -0.2961 0.9792 -0.2672 8804TIP3 OH297310 3.734 7.729 5.637 -0.0586 0.1914 -0.1296 8804TIP3 H197311 3.714 7.639 5.614 1.8628 -0.1276 -0.6854 8804TIP3 H297312 3.736 7.730 5.733 -1.4469 0.0032 -0.0702 8805TIP3 OH297313 3.032 5.118 14.038 -0.1419 -0.4320 0.4327 8805TIP3 H197314 3.056 5.191 13.981 -0.4014 -1.7504 -1.4513 8805TIP3 H297315 3.115 5.085 14.072 -0.0922 1.5623 2.4916 8806TIP3 OH297316 7.477 8.520 10.123 -0.0088 -0.8048 0.3454 8806TIP3 H197317 7.519 8.434 10.116 -0.0858 -0.7913 -0.4019 8806TIP3 H297318 7.512 8.570 10.049 -1.5334 -0.8843 -0.4753 8807TIP3 OH297319 5.130 8.414 5.137 0.3575 0.4013 -0.7346 8807TIP3 H197320 5.062 8.363 5.181 -0.6302 0.8236 -1.6922 8807TIP3 H297321 5.081 8.470 5.076 1.4857 1.6632 -0.5216 8808TIP3 OH297322 9.776 6.203 13.812 -0.2733 -0.7819 0.3302 8808TIP3 H197323 9.852 6.160 13.852 0.6613 0.2089 -0.3343 8808TIP3 H297324 9.736 6.253 13.883 0.6041 -0.0792 0.3330 8809TIP3 OH297325 2.082 6.666 15.458 0.7048 -0.1098 -0.2613 8809TIP3 H197326 2.086 6.618 15.375 0.4384 -1.2907 0.3790 8809TIP3 H297327 2.174 6.676 0.024 0.7329 -1.3875 0.1969 8810TIP3 OH297328 8.584 7.039 9.939 -0.2654 0.3323 0.0719 8810TIP3 H197329 8.666 7.073 9.903 0.4342 -0.3088 0.9993 8810TIP3 H297330 8.579 6.950 9.905 -0.2637 0.1656 0.5090 8811TIP3 OH297331 9.872 8.266 12.039 -0.9018 0.2475 0.0672 8811TIP3 H197332 9.845 8.190 11.988 -1.3593 0.9792 -0.8211 8811TIP3 H297333 9.954 8.294 11.998 -0.3142 -0.2301 0.8971 8812TIP3 OH297334 5.214 7.505 12.781 -0.6412 -0.2169 0.8689 8812TIP3 H197335 5.268 7.474 12.854 -0.1854 2.1305 1.6135 8812TIP3 H297336 5.220 7.600 12.786 1.2341 0.1064 -3.6493 8813TIP3 OH297337 9.988 5.663 1.745 0.0367 -0.1757 0.4937 8813TIP3 H197338 9.913 5.692 1.796 -1.1206 0.2457 -1.3509 8813TIP3 H297339 9.954 5.649 1.657 1.8311 -1.3832 -0.0774 8814TIP3 OH297340 3.624 8.530 11.494 -0.2598 0.2459 -0.3107 8814TIP3 H197341 3.539 8.485 11.489 -1.7117 2.9220 -1.8377 8814TIP3 H297342 3.670 8.485 11.565 -2.8671 -1.4206 0.4925 8815TIP3 OH297343 5.732 1.158 4.414 0.6937 -0.0284 0.2542 8815TIP3 H197344 5.683 1.234 4.446 1.0937 1.0370 -1.5578 8815TIP3 H297345 5.716 1.157 4.320 1.6816 -1.4854 0.0762 8816TIP3 OH297346 3.792 9.894 14.147 -0.8487 0.2971 0.2259 8816TIP3 H197347 3.871 9.892 14.201 -2.2866 2.9332 2.7427 8816TIP3 H297348 3.757 9.805 14.153 0.4920 -0.2004 1.3904 8817TIP3 OH297349 7.955 11.497 9.012 0.2252 -0.0711 -0.3506 8817TIP3 H197350 8.028 11.507 8.951 1.6981 -1.2702 1.1566 8817TIP3 H297351 7.933 11.404 9.009 -1.0106 0.2076 -0.5021 8818TIP3 OH297352 7.232 11.487 13.981 -0.7094 -0.4981 -0.0334 8818TIP3 H197353 7.158 11.464 13.925 1.0985 -3.9028 -1.3188 8818TIP3 H297354 7.296 11.526 13.921 -0.3841 -0.1187 0.5520 8819TIP3 OH297355 1.639 0.842 1.186 0.9596 -0.1914 0.1998 8819TIP3 H197356 1.594 0.880 1.261 -0.7861 -0.4936 -0.6659 8819TIP3 H297357 1.651 0.750 1.209 -0.3214 -0.4774 -0.1939 8820TIP3 OH297358 2.553 8.033 5.006 -0.6821 0.1994 -0.7253 8820TIP3 H197359 2.531 8.015 4.915 0.9994 0.8477 -1.2997 8820TIP3 H297360 2.498 8.107 5.030 -1.7009 -0.4711 -0.9436 8821TIP3 OH297361 8.684 2.221 0.700 -0.2267 0.1110 0.6893 8821TIP3 H197362 8.657 2.165 0.628 -0.0579 0.2458 0.5209 8821TIP3 H297363 8.779 2.212 0.704 0.1159 2.2453 -0.9241 8822TIP3 OH297364 7.899 9.682 13.075 -0.2530 0.1431 0.3899 8822TIP3 H197365 7.961 9.733 13.128 1.6183 -1.6587 0.0380 8822TIP3 H297366 7.813 9.721 13.096 0.9406 2.7939 0.8232 8823TIP3 OH297367 7.271 0.630 10.847 -0.4028 0.1104 0.3759 8823TIP3 H197368 7.223 0.583 10.779 1.4890 0.4540 -1.2675 8823TIP3 H297369 7.270 0.570 10.922 1.2216 -2.2817 -1.3664 8824TIP3 OH297370 10.343 3.963 1.323 0.8518 0.0659 0.0492 8824TIP3 H197371 10.356 3.890 1.384 -1.3451 0.5460 1.1918 8824TIP3 H297372 10.388 4.037 1.363 1.4572 -0.1964 -0.1424 8825TIP3 OH297373 7.638 8.163 4.389 -0.0384 0.2409 -0.2755 8825TIP3 H197374 7.728 8.132 4.386 -0.5904 -1.3942 -1.3884 8825TIP3 H297375 7.628 8.214 4.308 0.5194 2.4712 0.9793 8826TIP3 OH297376 2.955 7.046 12.735 0.2081 0.3895 -0.3202 8826TIP3 H197377 2.986 7.065 12.646 0.7867 0.3960 -0.1213 8826TIP3 H297378 2.972 6.953 12.746 1.6063 0.6968 0.3414 8827TIP3 OH297379 3.510 5.142 14.973 -0.0384 -0.3057 -0.7240 8827TIP3 H197380 3.496 5.055 15.009 0.6664 0.0099 0.3807 8827TIP3 H297381 3.466 5.201 15.034 -0.5198 0.1192 -1.4651 8828TIP3 OH297382 7.791 3.018 12.193 0.1723 0.2778 0.1787 8828TIP3 H197383 7.719 2.980 12.244 0.4522 1.7718 1.7632 8828TIP3 H297384 7.747 3.076 12.130 -0.1075 -0.6692 -0.5265 8829TIP3 OH297385 5.030 5.992 3.590 -0.7914 0.1747 0.4265 8829TIP3 H197386 5.093 6.013 3.660 -1.7918 0.5535 1.2373 8829TIP3 H297387 5.031 5.897 3.584 0.0027 0.1851 0.2883 8830TIP3 OH297388 6.849 5.309 5.154 0.0571 -0.2487 0.1945 8830TIP3 H197389 6.772 5.276 5.200 -1.0781 -1.6116 -2.4647 8830TIP3 H297390 6.923 5.280 5.208 -1.1973 -0.0016 2.1617 8831TIP3 OH297391 5.031 4.928 0.317 0.4383 0.4152 -0.3827 8831TIP3 H197392 4.940 4.912 0.293 0.7286 -0.6583 -0.7969 8831TIP3 H297393 5.026 4.994 0.386 -0.6110 0.8808 -0.8843 8832TIP3 OH297394 11.120 11.418 0.050 0.3236 0.0192 0.2554 8832TIP3 H197395 11.052 11.477 0.019 -0.3039 -0.7689 0.0849 8832TIP3 H297396 11.136 11.444 0.141 1.1910 1.4494 -0.2804 8833TIP3 OH297397 1.685 5.426 12.820 0.4006 -0.4822 0.1483 8833TIP3 H197398 1.627 5.498 12.797 -0.0600 -1.1604 -0.8774 8833TIP3 H297399 1.696 5.376 12.739 1.9911 -0.6847 0.4473 8834TIP3 OH297400 2.130 5.187 10.645 0.0612 0.1599 -0.1028 8834TIP3 H197401 2.070 5.113 10.639 0.4204 -0.2643 1.0826 8834TIP3 H297402 2.099 5.249 10.579 -1.0074 -0.5087 -0.2575 8835TIP3 OH297403 9.811 1.908 3.052 0.0337 0.8319 -0.1770 8835TIP3 H197404 9.861 1.872 3.125 -0.3225 -0.5700 -0.5938 8835TIP3 H297405 9.743 1.961 3.094 -0.8922 -0.8883 0.5916 8836TIP3 OH297406 2.830 1.008 10.990 -0.0213 -0.2231 -0.1280 8836TIP3 H197407 2.770 0.937 10.971 -1.6349 0.6791 1.2971 8836TIP3 H297408 2.774 1.082 11.013 1.6153 0.4775 1.9430 8837TIP3 OH297409 8.190 3.569 13.947 -0.4801 -0.1829 -0.3315 8837TIP3 H197410 8.274 3.615 13.943 -0.8111 1.1716 3.4171 8837TIP3 H297411 8.203 3.501 14.013 -2.1894 -0.2315 -0.0053 8838TIP3 OH297412 4.261 11.706 5.580 -0.1031 0.5932 -0.1694 8838TIP3 H197413 4.219 11.687 5.663 -2.9063 -0.9122 -1.7862 8838TIP3 H297414 4.319 11.631 5.565 2.5367 2.1327 1.5306 8839TIP3 OH297415 7.350 9.487 11.368 -0.1167 0.4845 -0.2931 8839TIP3 H197416 7.359 9.582 11.371 0.5918 0.4426 -1.0130 8839TIP3 H297417 7.318 9.468 11.280 0.5404 0.0011 -0.4369 8840TIP3 OH297418 10.800 7.787 13.602 0.2157 0.2961 0.5397 8840TIP3 H197419 10.874 7.840 13.630 -0.5020 2.2229 -1.0223 8840TIP3 H297420 10.727 7.816 13.657 0.2518 -0.5190 1.0353 8841TIP3 OH297421 9.863 5.614 4.007 -0.2357 -0.2505 0.2265 8841TIP3 H197422 9.825 5.621 3.919 -1.2120 1.2125 0.7251 8841TIP3 H297423 9.954 5.639 3.995 -0.4106 0.1387 -0.3462 8842TIP3 OH297424 5.096 0.170 14.982 -0.0899 0.0064 -0.4879 8842TIP3 H197425 5.098 0.075 14.979 1.0730 -0.0321 0.5288 8842TIP3 H297426 5.057 0.197 14.899 -1.8469 -1.3852 -0.1524 8843TIP3 OH297427 8.207 7.065 5.373 -0.0138 0.3821 -0.8793 8843TIP3 H197428 8.169 7.108 5.296 0.1124 -0.3385 -1.3570 8843TIP3 H297429 8.135 7.012 5.408 -0.1308 0.8732 -0.3730 8844TIP3 OH297430 8.264 1.546 2.239 -0.0718 -0.0915 -0.1936 8844TIP3 H197431 8.260 1.509 2.150 -0.1299 -0.7139 0.0599 8844TIP3 H297432 8.207 1.489 2.290 0.0504 0.2037 0.2708 8845TIP3 OH297433 11.536 3.063 6.657 0.1254 0.3507 0.1730 8845TIP3 H197434 11.447 3.030 6.645 0.6507 -0.5704 -1.6193 8845TIP3 H297435 11.591 2.996 6.616 1.5756 1.2994 0.5213 8846TIP3 OH297436 9.300 4.392 3.065 0.2118 -0.5829 0.2249 8846TIP3 H197437 9.238 4.348 3.006 1.9558 -1.0481 -1.3784 8846TIP3 H297438 9.310 4.332 3.139 -0.3063 -1.0846 -0.1058 8847TIP3 OH297439 3.018 0.186 10.236 -0.1602 0.0194 -0.0779 8847TIP3 H197440 3.098 0.142 10.264 0.3325 0.3319 -0.9705 8847TIP3 H297441 2.996 0.244 10.309 0.4915 0.0164 0.1241 8848TIP3 OH297442 1.331 7.211 4.550 -0.2340 0.2837 -0.2828 8848TIP3 H197443 1.263 7.234 4.487 0.4925 0.8269 -0.8807 8848TIP3 H297444 1.283 7.169 4.622 -1.1731 0.4640 -0.7817 8849TIP3 OH297445 7.526 10.985 2.573 -0.0189 -0.4230 -0.3717 8849TIP3 H197446 7.542 11.077 2.592 -2.0200 0.2549 -1.6061 8849TIP3 H297447 7.569 10.937 2.644 0.5093 1.4859 0.6465 8850TIP3 OH297448 5.085 2.067 5.103 -0.0051 0.0723 0.6161 8850TIP3 H197449 5.105 2.125 5.177 -1.3827 1.5787 -0.1239 8850TIP3 H297450 5.095 1.978 5.139 2.1092 0.7149 1.8073 8851TIP3 OH297451 8.891 10.824 12.715 0.1078 0.1452 0.0580 8851TIP3 H197452 8.927 10.742 12.680 0.2705 0.2991 -0.1381 8851TIP3 H297453 8.878 10.879 12.637 -1.5407 -0.2773 -0.0139 8852TIP3 OH297454 0.260 9.848 3.772 0.0940 -0.3977 0.2974 8852TIP3 H197455 0.186 9.908 3.765 -0.2242 -0.8916 -0.8048 8852TIP3 H297456 0.278 9.821 3.682 1.1321 -0.8645 0.6299 8853TIP3 OH297457 9.969 5.037 12.724 -0.3589 -0.1414 -0.1739 8853TIP3 H197458 9.885 5.078 12.746 -0.1963 -0.2447 0.6866 8853TIP3 H297459 9.968 4.954 12.771 -0.4598 -0.9088 -1.4802 8854TIP3 OH297460 7.008 1.170 14.546 0.3401 0.0341 0.1732 8854TIP3 H197461 7.064 1.093 14.541 -0.3298 -0.4308 -0.3287 8854TIP3 H297462 6.920 1.136 14.532 0.1772 1.1013 -1.6011 8855TIP3 OH297463 5.394 0.701 12.508 -0.3970 0.1308 0.0605 8855TIP3 H197464 5.413 0.795 12.519 0.3408 0.0264 -0.2701 8855TIP3 H297465 5.299 0.697 12.496 -0.3928 0.8679 -0.2580 8856TIP3 OH297466 0.472 1.788 1.632 0.4493 -0.4188 -0.1385 8856TIP3 H197467 0.514 1.708 1.662 0.2667 -0.2544 0.5777 8856TIP3 H297468 0.390 1.759 1.592 0.9008 -0.6779 -0.8900 8857TIP3 OH297469 4.165 4.954 11.512 -0.8300 -0.0826 -0.2396 8857TIP3 H197470 4.191 5.040 11.479 -1.8891 0.6579 0.7850 8857TIP3 H297471 4.208 4.946 11.597 0.7708 -1.3940 -1.1170 8858TIP3 OH297472 6.280 10.713 11.113 -0.3513 0.1053 -0.3761 8858TIP3 H197473 6.287 10.621 11.087 -0.3769 0.0306 -0.1259 8858TIP3 H297474 6.322 10.717 11.199 1.8730 0.8011 -1.4155 8859TIP3 OH297475 12.105 1.774 9.319 0.3338 -0.3333 0.3701 8859TIP3 H197476 12.010 1.764 9.322 0.1689 0.9157 0.0039 8859TIP3 H297477 0.014 1.715 9.387 -0.4278 -3.4163 -1.7601 8860TIP3 OH297478 9.484 0.713 15.220 0.0983 0.0789 0.6491 8860TIP3 H197479 9.464 0.739 15.310 1.5300 -1.0559 1.3501 8860TIP3 H297480 9.564 0.760 15.198 -0.3240 0.4623 -0.0958 8861TIP3 OH297481 9.352 3.587 4.908 -0.0487 0.3173 -0.4448 8861TIP3 H197482 9.295 3.648 4.861 -0.4842 -0.2559 -0.6572 8861TIP3 H297483 9.441 3.617 4.886 -0.2560 1.2008 -0.1182 8862TIP3 OH297484 8.802 1.679 1.819 -0.4467 -0.0197 -0.2260 8862TIP3 H197485 8.843 1.605 1.775 1.7634 2.0728 -1.9824 8862TIP3 H297486 8.874 1.721 1.866 -1.0028 2.4076 -1.3902 8863TIP3 OH297487 0.708 7.942 5.466 -0.5755 -0.4809 -0.1078 8863TIP3 H197488 0.712 7.852 5.498 -0.4763 -0.4880 -0.1374 8863TIP3 H297489 0.791 7.955 5.420 0.1679 0.1772 1.3363 8864TIP3 OH297490 10.545 10.723 1.604 0.0991 -0.0470 0.4340 8864TIP3 H197491 10.507 10.640 1.632 -0.2033 1.0190 3.6076 8864TIP3 H297492 10.626 10.699 1.560 -0.2351 -2.0270 0.8061 8865TIP3 OH297493 11.522 11.744 3.674 -0.2920 0.1503 -0.6778 8865TIP3 H197494 11.484 11.769 3.758 -0.8572 0.9332 -1.1517 8865TIP3 H297495 11.617 11.752 3.686 -0.4154 2.0339 -0.6288 8866TIP3 OH297496 1.267 6.727 1.195 0.2388 0.0358 0.1033 8866TIP3 H197497 1.230 6.660 1.138 -1.2784 0.0569 1.0002 8866TIP3 H297498 1.288 6.680 1.276 0.9263 0.3033 0.0912 8867TIP3 OH297499 5.097 9.565 11.643 0.4257 0.1087 0.2437 8867TIP3 H197500 5.060 9.481 11.668 1.5956 -1.2090 -2.1590 8867TIP3 H297501 5.021 9.623 11.632 -0.4965 -1.0159 0.5592 8868TIP3 OH297502 8.947 11.279 0.521 -0.2841 -0.1966 0.0072 8868TIP3 H197503 8.981 11.238 0.441 -2.6865 -0.5196 -0.9105 8868TIP3 H297504 8.911 11.206 0.572 1.1084 0.0199 1.4099 8869TIP3 OH297505 11.959 1.245 3.554 -0.2962 0.3441 -0.2363 8869TIP3 H197506 11.888 1.289 3.507 -1.3080 0.2179 1.1159 8869TIP3 H297507 11.978 1.303 3.627 1.3336 0.5901 -0.8273 8870TIP3 OH297508 11.644 0.051 5.840 -0.7196 0.0619 -0.0869 8870TIP3 H197509 11.606 0.138 5.853 -0.9550 0.0461 -0.6337 8870TIP3 H297510 11.597 12.118 5.901 0.1123 0.4844 0.9987 8871TIP3 OH297511 11.905 1.360 11.812 0.1073 -0.0892 -0.1416 8871TIP3 H197512 11.932 1.268 11.822 0.2912 0.0393 0.5882 8871TIP3 H297513 11.958 1.407 11.876 0.4039 0.6064 -0.8916 8872TIP3 OH297514 9.501 10.808 15.291 -0.4055 0.0383 0.3740 8872TIP3 H197515 9.501 10.769 15.204 -1.5880 0.5922 0.0897 8872TIP3 H297516 9.565 10.758 15.341 1.6114 0.8096 -1.2845 8873TIP3 OH297517 12.101 8.436 4.269 0.2005 -0.1368 -0.4369 8873TIP3 H197518 12.094 8.524 4.305 -2.2511 -0.1609 -0.6993 8873TIP3 H297519 12.043 8.383 4.324 0.6690 -1.3320 -1.0544 8874TIP3 OH297520 10.154 6.420 2.712 -0.5222 -0.3915 -0.3962 8874TIP3 H197521 10.206 6.359 2.764 -0.4571 0.0445 0.0581 8874TIP3 H297522 10.143 6.376 2.628 0.0430 -0.7655 -0.2835 8875TIP3 OH297523 7.922 4.835 12.388 -0.5510 0.3496 0.1168 8875TIP3 H197524 7.843 4.884 12.370 -0.1303 0.0242 -3.1001 8875TIP3 H297525 7.988 4.873 12.331 1.3579 -0.1538 1.8629 8876TIP3 OH297526 11.156 2.665 0.944 -0.2928 0.0422 -0.0700 8876TIP3 H197527 11.204 2.607 1.004 0.0106 2.2137 1.9392 8876TIP3 H297528 11.224 2.699 0.885 -0.1963 -0.3900 -0.2137 8877TIP3 OH297529 5.558 9.016 14.799 -0.1634 0.1390 0.0586 8877TIP3 H197530 5.626 9.060 14.748 0.9394 -2.1621 -0.5809 8877TIP3 H297531 5.476 9.055 14.767 0.7558 2.2847 0.1588 8878TIP3 OH297532 3.126 11.944 12.728 0.2348 -0.3219 0.0873 8878TIP3 H197533 3.038 11.907 12.719 1.0529 -2.4595 0.2237 8878TIP3 H297534 3.145 11.937 12.822 -0.4931 2.8888 0.5979 8879TIP3 OH297535 10.940 0.860 12.392 -0.6764 -0.3949 0.1857 8879TIP3 H197536 10.851 0.827 12.392 -1.2927 1.1765 -0.6719 8879TIP3 H297537 10.962 0.872 12.485 -1.2631 -1.0115 0.4054 8880TIP3 OH297538 7.848 5.499 0.441 0.0772 0.0183 0.2986 8880TIP3 H197539 7.754 5.487 0.446 0.2270 -0.7400 1.6447 8880TIP3 H297540 7.864 5.530 0.352 -1.4007 -0.1256 -0.0285 8881TIP3 OH297541 5.270 11.004 14.524 0.2020 -0.3277 0.1382 8881TIP3 H197542 5.280 10.949 14.602 1.1390 1.4004 1.2884 8881TIP3 H297543 5.206 10.957 14.471 1.0718 -2.6065 0.9699 8882TIP3 OH297544 10.102 1.062 9.714 0.0201 0.1208 -0.2278 8882TIP3 H197545 10.037 1.091 9.650 -0.1010 -1.1235 -0.6977 8882TIP3 H297546 10.170 1.019 9.662 -0.7528 -2.1531 0.5287 8883TIP3 OH297547 10.167 7.317 2.434 -0.2578 0.3786 0.2424 8883TIP3 H197548 10.090 7.344 2.484 0.7512 -0.1671 2.1906 8883TIP3 H297549 10.185 7.228 2.465 1.4719 0.6967 0.2016 8884TIP3 OH297550 7.603 11.679 11.871 -0.4501 0.1897 -0.0984 8884TIP3 H197551 7.542 11.611 11.842 0.5461 -0.6077 -0.3971 8884TIP3 H297552 7.689 11.648 11.842 0.1243 1.2052 0.4528 8885TIP3 OH297553 8.925 7.972 10.951 -0.0007 -0.2786 0.5656 8885TIP3 H197554 8.899 7.958 10.860 1.3739 0.3755 0.0341 8885TIP3 H297555 8.943 7.885 10.985 0.6679 -0.4420 -0.1837 8886TIP3 OH297556 8.488 11.936 9.993 0.6118 0.4033 0.0909 8886TIP3 H197557 8.483 12.023 9.954 1.2794 1.2862 1.8883 8886TIP3 H297558 8.397 11.915 10.015 0.0743 -0.4863 -2.5418 8887TIP3 OH297559 5.844 0.089 2.195 0.1587 -0.8535 0.0428 8887TIP3 H197560 5.920 0.146 2.199 -1.0494 0.7509 2.1635 8887TIP3 H297561 5.855 0.040 2.114 3.2341 -0.4454 0.1142 8888TIP3 OH297562 6.958 10.064 15.186 0.5673 -0.0910 0.1487 8888TIP3 H197563 6.918 10.150 15.196 0.1681 -0.1325 -0.9866 8888TIP3 H297564 6.986 10.040 15.274 -0.4389 0.6555 0.6865 8889TIP3 OH297565 3.229 9.310 2.907 -0.4795 -0.0310 0.5533 8889TIP3 H197566 3.246 9.318 2.813 0.1729 -1.7162 0.5077 8889TIP3 H297567 3.143 9.268 2.912 -0.4244 -0.1249 0.7080 8890TIP3 OH297568 9.029 7.909 2.279 0.7346 0.0430 0.2376 8890TIP3 H197569 9.008 7.873 2.193 1.4509 -1.6169 0.7017 8890TIP3 H297570 9.055 7.832 2.331 -0.5335 0.8511 2.2000 8891TIP3 OH297571 2.125 0.805 13.617 0.0598 0.5516 -0.2476 8891TIP3 H197572 2.184 0.735 13.646 -0.7267 0.1294 0.3803 8891TIP3 H297573 2.130 0.803 13.521 -3.0489 -3.2231 -0.5816 8892TIP3 OH297574 5.102 2.514 14.921 -0.7145 0.0313 0.4089 8892TIP3 H197575 5.193 2.502 14.893 -0.2653 -0.4213 1.9875 8892TIP3 H297576 5.054 2.530 14.840 0.6013 -0.7449 -0.5588 8893TIP3 OH297577 5.236 3.666 4.582 0.1538 0.3702 -0.6686 8893TIP3 H197578 5.154 3.617 4.570 0.4867 -0.4983 0.4751 8893TIP3 H297579 5.248 3.712 4.499 -0.8541 -0.4504 -1.2962 8894TIP3 OH297580 8.792 4.038 2.109 0.5905 0.3322 -0.1373 8894TIP3 H197581 8.774 3.946 2.129 0.7334 0.1124 -0.9925 8894TIP3 H297582 8.753 4.086 2.182 -2.4740 -0.1821 -1.2945 8895TIP3 OH297583 4.555 4.642 3.443 0.8247 0.1246 -0.2125 8895TIP3 H197584 4.551 4.547 3.456 0.2752 0.0719 -0.6977 8895TIP3 H297585 4.470 4.674 3.473 0.5585 0.3144 -1.1398 8896TIP3 OH297586 3.280 9.291 1.094 -0.4835 -0.4861 -0.0438 8896TIP3 H197587 3.282 9.316 1.186 0.5499 -0.3090 -0.1107 8896TIP3 H297588 3.227 9.211 1.092 -0.8324 -0.2801 0.6459 8897TIP3 OH297589 10.562 5.976 10.170 -0.5410 0.5937 -0.3532 8897TIP3 H197590 10.479 5.984 10.217 -0.7267 1.1762 -0.7640 8897TIP3 H297591 10.546 6.019 10.085 0.2354 0.8973 -0.3575 8898TIP3 OH297592 3.898 3.566 0.144 -0.6297 0.4204 0.0077 8898TIP3 H197593 3.938 3.519 0.217 0.4743 -1.4202 -1.6842 8898TIP3 H297594 3.835 3.503 0.107 -1.1379 1.3004 -0.6661 8899TIP3 OH297595 5.936 5.199 14.016 -0.2231 0.3520 0.4133 8899TIP3 H197596 5.841 5.191 14.030 -0.3955 2.8321 1.0731 8899TIP3 H297597 5.971 5.116 14.047 -2.0636 -0.1028 1.4608 8900TIP3 OH297598 9.218 10.330 1.285 0.4460 0.2385 0.0055 8900TIP3 H197599 9.272 10.254 1.309 -0.4058 0.0095 1.3454 8900TIP3 H297600 9.136 10.292 1.255 0.4007 0.6139 -0.3441 8901TIP3 OH297601 10.752 3.313 5.408 -0.0698 0.1670 0.5965 8901TIP3 H197602 10.728 3.402 5.433 -0.7349 -0.1282 1.0318 8901TIP3 H297603 10.673 3.261 5.423 -0.7428 0.0258 -2.6157 8902TIP3 OH297604 6.868 6.074 10.483 -0.3925 -0.6330 0.0354 8902TIP3 H197605 6.892 6.166 10.472 -0.2754 -0.8044 -1.3420 8902TIP3 H297606 6.946 6.026 10.454 -0.2520 -1.1730 1.2745 8903TIP3 OH297607 1.540 9.588 5.434 0.5211 -0.1923 -0.1231 8903TIP3 H197608 1.482 9.662 5.419 0.6990 0.3719 1.7137 8903TIP3 H297609 1.508 9.519 5.376 -1.1030 0.5590 -0.1498 8904TIP3 OH297610 2.940 0.178 13.916 0.2142 -0.4632 0.2728 8904TIP3 H197611 2.993 0.137 13.985 -1.3121 -2.3113 0.4322 8904TIP3 H297612 2.861 0.209 13.962 -1.0784 -2.2141 -0.6725 8905TIP3 OH297613 2.404 1.330 13.739 -0.3859 -0.1101 0.7634 8905TIP3 H197614 2.331 1.390 13.755 -0.2655 0.3917 -0.4060 8905TIP3 H297615 2.477 1.388 13.716 0.5103 -0.5814 2.3112 8906TIP3 OH297616 11.690 1.371 2.140 -0.1258 -0.2929 -0.0354 8906TIP3 H197617 11.624 1.319 2.187 -1.5943 2.2679 0.9687 8906TIP3 H297618 11.676 1.350 2.048 -2.6128 0.3605 0.1267 8907TIP3 OH297619 5.250 2.754 1.347 -0.3848 -0.2099 1.1485 8907TIP3 H197620 5.322 2.817 1.340 0.0769 -0.6710 1.6883 8907TIP3 H297621 5.174 2.802 1.315 0.1824 0.2431 0.4462 8908TIP3 OH297622 7.129 1.905 12.562 0.2882 -0.0891 -0.2303 8908TIP3 H197623 7.140 1.817 12.526 -0.2056 -0.1283 -0.2854 8908TIP3 H297624 7.213 1.948 12.545 0.9425 -0.9091 0.8151 8909TIP3 OH297625 1.818 0.918 13.981 0.4111 -0.2356 -0.1819 8909TIP3 H197626 1.768 0.989 14.022 0.9177 -0.4121 0.7554 8909TIP3 H297627 1.784 0.838 14.021 0.5807 -0.4505 -0.4626 8910TIP3 OH297628 3.901 5.295 15.407 -0.1865 0.6837 -0.2328 8910TIP3 H197629 3.876 5.276 0.037 -0.1293 0.9672 -0.1592 8910TIP3 H297630 3.946 5.379 15.412 -0.9653 1.1397 -0.6471 8911TIP3 OH297631 4.384 10.859 2.250 -0.3000 -0.0169 -0.3112 8911TIP3 H197632 4.446 10.798 2.289 2.2655 1.8564 -1.2295 8911TIP3 H297633 4.313 10.865 2.314 0.1397 -2.6328 0.5457 8912TIP3 OH297634 11.338 3.262 15.395 -0.1332 -0.9701 -0.1455 8912TIP3 H197635 11.252 3.240 15.358 -0.2945 -1.7214 0.6299 8912TIP3 H297636 11.333 3.233 0.025 -0.1520 1.8747 0.8513 8913TIP3 OH297637 10.916 11.645 1.513 -0.3140 -0.1693 0.0443 8913TIP3 H197638 10.907 11.576 1.578 -0.2095 0.1034 0.3525 8913TIP3 H297639 11.004 11.634 1.478 -0.8034 -1.1059 -0.9695 8914TIP3 OH297640 8.814 3.442 3.462 -0.2151 -0.4698 0.7623 8914TIP3 H197641 8.751 3.376 3.435 -0.1036 -0.6895 1.0311 8914TIP3 H297642 8.762 3.520 3.482 -0.2434 -0.0757 -0.7466 8915TIP3 OH297643 11.350 7.084 5.415 -0.3238 0.5381 0.0042 8915TIP3 H197644 11.368 6.997 5.448 0.5395 0.3726 -0.8526 8915TIP3 H297645 11.255 7.094 5.423 -0.2262 0.2910 1.9019 8916TIP3 OH297646 7.313 8.977 9.625 0.2128 -0.3706 -0.0262 8916TIP3 H197647 7.377 8.913 9.592 -0.4518 -0.7482 -0.6039 8916TIP3 H297648 7.364 9.058 9.636 0.9701 -0.8758 0.3119 8917TIP3 OH297649 2.501 1.594 12.826 -0.1759 0.7276 -0.0704 8917TIP3 H197650 2.488 1.568 12.735 -1.7932 -0.2448 0.3955 8917TIP3 H297651 2.585 1.556 12.850 -0.2780 0.0030 -0.8181 8918TIP3 OH297652 1.183 1.690 0.114 0.0764 0.6433 -0.0763 8918TIP3 H197653 1.130 1.634 0.057 -1.6428 1.1064 0.9655 8918TIP3 H297654 1.121 1.756 0.145 1.7274 2.3009 -0.1928 8919TIP3 OH297655 1.448 0.767 11.019 0.0977 -0.0698 0.1029 8919TIP3 H197656 1.356 0.770 11.046 0.5401 0.1005 1.6989 8919TIP3 H297657 1.466 0.674 11.009 0.2691 -0.2649 1.8385 8920TIP3 OH297658 10.687 1.076 4.238 0.3204 0.0680 -0.0764 8920TIP3 H197659 10.700 1.028 4.157 -1.0050 0.6243 -0.6517 8920TIP3 H297660 10.655 1.011 4.300 -2.5071 0.3171 -1.1446 8921TIP3 OH297661 11.302 10.989 1.026 -0.3501 -0.1707 -0.2040 8921TIP3 H197662 11.252 10.921 1.071 -0.5160 -0.3705 -0.6856 8921TIP3 H297663 11.337 10.946 0.948 -0.6052 0.3463 -0.6046 8922TIP3 OH297664 2.239 1.869 9.824 0.0188 0.4016 0.5331 8922TIP3 H197665 2.245 1.865 9.729 0.5888 -2.1000 0.6118 8922TIP3 H297666 2.237 1.963 9.844 2.2668 1.0681 -1.7891 8923TIP3 OH297667 4.234 10.970 6.145 0.0423 -0.4060 0.1055 8923TIP3 H197668 4.197 11.040 6.092 -0.7205 1.2914 2.6859 8923TIP3 H297669 4.168 10.901 6.144 -0.3504 -0.0257 -0.3908 8924TIP3 OH297670 0.268 2.226 13.915 -0.1138 -0.4519 -0.3545 8924TIP3 H197671 0.255 2.242 13.821 -0.3014 1.3599 -0.0578 8924TIP3 H297672 0.261 2.131 13.924 2.5092 -0.9883 -2.5496 8925TIP3 OH297673 7.316 3.376 4.681 0.1593 -0.0803 -0.1003 8925TIP3 H197674 7.406 3.358 4.653 -0.0820 -1.0605 -0.2853 8925TIP3 H297675 7.270 3.294 4.665 -0.7107 0.3397 0.2379 8926TIP3 OH297676 7.049 0.893 1.107 -0.7867 -0.2150 -0.5194 8926TIP3 H197677 7.113 0.828 1.135 -2.1133 -1.2765 0.1450 8926TIP3 H297678 7.080 0.922 1.021 0.2000 -1.2093 -0.5156 8927TIP3 OH297679 7.230 9.989 0.595 -0.1847 -0.0427 0.0807 8927TIP3 H197680 7.189 10.074 0.609 -0.9467 -0.0669 -1.7330 8927TIP3 H297681 7.163 9.937 0.550 0.0907 -1.7780 1.5479 8928TIP3 OH297682 4.920 1.769 4.296 0.2342 -0.1219 -0.3404 8928TIP3 H197683 4.956 1.713 4.228 1.4807 -0.0455 0.2265 8928TIP3 H297684 4.988 1.834 4.312 -1.2532 1.7253 -1.1233 8929TIP3 OH297685 0.995 0.580 1.798 0.0040 0.2458 -0.6887 8929TIP3 H197686 0.931 0.651 1.798 1.1241 1.3309 0.8540 8929TIP3 H297687 1.039 0.587 1.714 0.2950 1.5787 -0.4383 8930TIP3 OH297688 7.855 5.771 4.870 -0.2963 0.0601 -0.1480 8930TIP3 H197689 7.767 5.809 4.882 0.2250 1.2884 -0.0079 8930TIP3 H297690 7.846 5.680 4.899 -1.6930 -0.0486 -0.8372 8931TIP3 OH297691 8.288 10.229 12.293 0.2588 -0.4490 0.0916 8931TIP3 H197692 8.373 10.232 12.335 1.1608 2.0303 -1.6527 8931TIP3 H297693 8.288 10.146 12.245 1.7076 -0.5126 0.1510 8932TIP3 OH297694 9.036 4.598 13.352 0.3637 -0.3972 -0.6084 8932TIP3 H197695 8.943 4.623 13.355 0.1034 -1.2312 -1.2080 8932TIP3 H297696 9.083 4.679 13.371 -0.4352 0.5704 -2.5077 8933TIP3 OH297697 4.364 10.768 4.286 0.2310 0.9999 -0.3791 8933TIP3 H197698 4.369 10.790 4.379 1.7289 0.0964 -0.1929 8933TIP3 H297699 4.319 10.842 4.245 -1.7137 0.7898 1.2360 8934TIP3 OH297700 7.702 4.416 4.061 0.0206 0.3244 -0.2518 8934TIP3 H197701 7.616 4.395 4.096 -0.1270 0.4731 -0.5231 8934TIP3 H297702 7.758 4.423 4.138 -0.1058 -0.2421 -0.1050 8935TIP3 OH297703 9.211 11.331 10.002 -0.4523 0.1659 -0.0363 8935TIP3 H197704 9.263 11.255 10.029 1.2409 1.0851 -0.5640 8935TIP3 H297705 9.184 11.372 10.084 1.6088 0.9105 0.3435 8936TIP3 OH297706 1.740 11.583 0.251 0.4520 -0.7075 -0.1323 8936TIP3 H197707 1.829 11.588 0.285 0.4141 -0.2273 -0.1039 8936TIP3 H297708 1.739 11.640 0.175 -0.2625 0.6363 0.8351 8937TIP3 OH297709 3.583 12.072 13.251 -0.2509 -0.4051 -0.5079 8937TIP3 H197710 3.561 0.028 13.203 0.6030 -0.4329 -0.9622 8937TIP3 H297711 3.583 12.098 13.343 3.0049 0.9312 -0.7559 8938TIP3 OH297712 11.296 0.321 15.446 -0.0507 -0.0818 -0.3139 8938TIP3 H197713 11.247 0.400 0.006 0.1047 -0.1423 0.3143 8938TIP3 H297714 11.387 0.350 15.443 -0.0843 -0.0435 -1.0906 8939TIP3 OH297715 8.314 11.100 11.482 -0.0117 0.5297 -0.0492 8939TIP3 H197716 8.398 11.107 11.527 -0.6492 0.3185 1.2207 8939TIP3 H297717 8.330 11.041 11.409 1.2066 1.3805 -0.4835 8940TIP3 OH297718 9.490 7.166 3.944 1.0002 0.4765 -0.0543 8940TIP3 H197719 9.559 7.193 4.004 0.5073 0.5654 0.4822 8940TIP3 H297720 9.473 7.075 3.967 1.8570 0.0330 -1.0860 8941TIP3 OH297721 1.153 4.458 1.318 0.3130 -0.0209 -0.4648 8941TIP3 H197722 1.211 4.520 1.361 -0.5658 1.7054 -1.6807 8941TIP3 H297723 1.074 4.455 1.373 0.8985 -1.2279 0.3724 8942TIP3 OH297724 7.576 5.533 13.342 0.1504 0.1021 0.0856 8942TIP3 H197725 7.663 5.499 13.365 -1.2532 -3.1180 1.3562 8942TIP3 H297726 7.542 5.568 13.424 -0.5130 -0.6836 0.1651 8943TIP3 OH297727 12.025 5.082 12.311 -0.0099 -0.2879 -0.7313 8943TIP3 H197728 12.031 5.046 12.400 0.7186 0.9827 -0.2368 8943TIP3 H297729 12.006 5.006 12.256 -1.2166 -0.9864 0.5894 8944TIP3 OH297730 5.886 1.932 11.559 -0.1388 0.6575 0.1511 8944TIP3 H197731 5.908 1.990 11.486 3.0851 -0.7747 -0.1675 8944TIP3 H297732 5.879 1.845 11.519 3.1810 -0.4188 1.5895 8945TIP3 OH297733 11.798 8.444 0.564 -0.5483 -0.1153 -0.2291 8945TIP3 H197734 11.710 8.442 0.528 -1.0415 -1.4476 0.9397 8945TIP3 H297735 11.798 8.518 0.625 -0.3381 0.8748 -1.4048 8946TIP3 OH297736 3.045 11.673 2.342 -0.0880 -0.5792 0.2751 8946TIP3 H197737 3.107 11.608 2.309 2.1646 1.4277 0.2282 8946TIP3 H297738 3.065 11.680 2.436 2.6244 2.7397 -0.3556 8947TIP3 OH297739 8.491 5.274 14.390 0.0845 0.5056 0.1521 8947TIP3 H197740 8.422 5.247 14.451 -0.7013 -0.2476 -1.0224 8947TIP3 H297741 8.444 5.294 14.309 1.3039 -1.1435 -1.0316 8948TIP3 OH297742 4.533 11.555 10.707 0.0083 0.4326 0.0278 8948TIP3 H197743 4.439 11.560 10.689 -0.3822 -0.2349 1.6515 8948TIP3 H297744 4.553 11.636 10.753 -0.1593 -0.1342 1.1415 8949TIP3 OH297745 7.329 6.035 7.502 0.5353 0.2453 -0.4120 8949TIP3 H197746 7.320 6.130 7.503 0.3089 0.2440 1.5210 8949TIP3 H297747 7.316 6.008 7.593 -2.2257 -1.8890 -1.2853 8950TIP3 OH297748 11.531 1.095 12.860 -0.4385 0.2013 -0.5002 8950TIP3 H197749 11.606 1.086 12.801 -0.8023 -0.5238 -0.8560 8950TIP3 H297750 11.571 1.110 12.946 0.1634 -1.7116 -0.4041 8951TIP3 OH297751 4.211 2.757 3.584 -0.1506 0.0182 -0.0850 8951TIP3 H197752 4.143 2.700 3.548 -0.4449 -0.4233 1.1179 8951TIP3 H297753 4.169 2.802 3.656 0.3852 0.9941 -0.3695 8952TIP3 OH297754 8.857 8.398 13.605 -0.0869 0.2382 0.0834 8952TIP3 H197755 8.890 8.353 13.527 0.1546 0.1783 0.2166 8952TIP3 H297756 8.840 8.487 13.576 -0.2856 0.1372 -0.1104 8953TIP3 OH297757 7.422 11.588 0.132 -0.6778 -0.2761 0.7211 8953TIP3 H197758 7.380 11.664 0.173 1.0721 0.1363 1.8484 8953TIP3 H297759 7.436 11.526 0.204 0.0700 -0.6510 0.2652 8954TIP3 OH297760 4.396 11.609 4.180 -0.2477 0.2427 0.1920 8954TIP3 H197761 4.378 11.670 4.252 -1.0478 -1.0051 1.1131 8954TIP3 H297762 4.324 11.622 4.119 -1.4534 -0.9797 1.2670 8955TIP3 OH297763 6.049 5.823 13.787 -0.1380 0.3484 1.1468 8955TIP3 H197764 6.022 5.777 13.866 -0.2950 0.7314 1.3176 8955TIP3 H297765 6.144 5.811 13.784 -0.3128 -1.0544 0.5101 8956TIP3 OH297766 6.800 3.589 12.762 0.3451 -0.0590 0.4859 8956TIP3 H197767 6.761 3.544 12.688 2.2368 -0.0458 -0.6014 8956TIP3 H297768 6.738 3.578 12.834 -1.5208 -0.1114 -1.0779 8957TIP3 OH297769 1.257 3.175 10.414 -0.5176 0.2236 0.1315 8957TIP3 H197770 1.344 3.202 10.386 -0.7143 2.1867 1.2015 8957TIP3 H297771 1.270 3.135 10.500 -0.7148 1.2174 0.6427 8958TIP3 OH297772 5.210 0.979 11.870 0.1388 -0.7074 0.1785 8958TIP3 H197773 5.140 1.010 11.927 -0.4804 -0.7799 -0.5260 8958TIP3 H297774 5.284 1.037 11.888 1.0215 -2.5311 3.2652 8959TIP3 OH297775 1.216 1.366 5.850 -0.0036 -0.2167 0.0786 8959TIP3 H197776 1.280 1.437 5.863 2.4927 -2.4506 0.8516 8959TIP3 H297777 1.267 1.294 5.814 -2.4206 -1.7256 -0.5518 8960TIP3 OH297778 3.020 3.652 0.237 -0.6212 -0.0420 -0.2776 8960TIP3 H197779 3.048 3.688 0.152 1.0010 -1.9341 -0.6026 8960TIP3 H297780 3.087 3.682 0.298 -0.5184 -0.6124 -0.1131 8961TIP3 OH297781 3.549 1.474 12.237 0.0733 0.4829 -0.2500 8961TIP3 H197782 3.567 1.382 12.218 0.3492 0.3746 0.4833 8961TIP3 H297783 3.634 1.517 12.234 -0.0730 0.7407 -0.7246 8962TIP3 OH297784 11.357 3.168 12.673 -0.2934 -0.0070 -0.7007 8962TIP3 H197785 11.302 3.171 12.595 -0.0757 -0.9656 -0.8950 8962TIP3 H297786 11.446 3.164 12.640 -0.1249 0.9279 -0.3851 8963TIP3 OH297787 9.913 3.272 4.580 -0.5713 -0.6650 -0.0242 8963TIP3 H197788 9.922 3.186 4.540 -1.4153 -0.4115 -0.7736 8963TIP3 H297789 9.988 3.322 4.547 0.5733 -1.4221 1.3051 8964TIP3 OH297790 10.638 5.943 3.563 -0.4263 1.0437 -0.1455 8964TIP3 H197791 10.636 5.871 3.625 1.3639 0.3145 -0.8617 8964TIP3 H297792 10.553 5.941 3.519 -0.1101 -1.2132 -0.7554 8965TIP3 OH297793 1.467 8.670 14.796 0.0066 -0.6027 0.4371 8965TIP3 H197794 1.415 8.677 14.716 0.8469 1.9618 0.0464 8965TIP3 H297795 1.453 8.580 14.825 -1.0315 -1.3513 -2.0962 8966TIP3 OH297796 5.796 7.187 14.088 -0.3155 -0.1729 0.0888 8966TIP3 H197797 5.725 7.250 14.086 -1.3750 -1.3175 0.5691 8966TIP3 H297798 5.795 7.147 14.000 -0.5922 -0.5364 0.2567 8967TIP3 OH297799 8.545 10.771 2.864 0.4222 -0.0255 0.3183 8967TIP3 H197800 8.592 10.758 2.946 -0.0834 -1.8639 0.3601 8967TIP3 H297801 8.611 10.759 2.796 0.9388 1.9475 0.4282 8968TIP3 OH297802 4.027 2.705 10.680 0.1016 0.0141 -0.0013 8968TIP3 H197803 3.942 2.691 10.722 -0.1091 -0.6245 -0.6114 8968TIP3 H297804 4.090 2.696 10.751 -0.2677 -0.7907 0.2451 8969TIP3 OH297805 1.413 3.146 4.962 -0.3839 0.4956 0.0851 8969TIP3 H197806 1.353 3.081 4.925 -0.5474 -0.1933 1.4927 8969TIP3 H297807 1.500 3.106 4.951 -0.5590 -0.4620 1.8216 8970TIP3 OH297808 3.495 8.163 1.107 0.5837 0.4618 0.1307 8970TIP3 H197809 3.429 8.109 1.151 0.5874 2.0021 2.1776 8970TIP3 H297810 3.558 8.100 1.073 1.2735 -0.9050 3.5156 8971TIP3 OH297811 11.572 4.703 10.504 0.3790 -0.3456 0.1989 8971TIP3 H197812 11.529 4.700 10.418 -1.6145 -2.0915 1.1875 8971TIP3 H297813 11.571 4.796 10.528 1.3636 0.2404 -1.8018 8972TIP3 OH297814 9.386 6.002 1.676 0.4304 -0.0643 -0.1365 8972TIP3 H197815 9.398 5.975 1.767 2.0787 -0.0934 -0.3240 8972TIP3 H297816 9.292 6.016 1.667 -0.0472 -2.0989 0.9952 8973TIP3 OH297817 6.210 11.060 5.320 0.1204 -0.2068 -0.0506 8973TIP3 H197818 6.119 11.033 5.302 0.8109 -1.9531 -1.2121 8973TIP3 H297819 6.263 11.002 5.265 2.1218 -1.3885 2.9220 8974TIP3 OH297820 0.121 9.649 1.104 0.4741 -0.1525 0.7122 8974TIP3 H197821 0.095 9.692 1.186 -0.7840 0.2093 0.1466 8974TIP3 H297822 0.178 9.577 1.131 -1.4668 -1.2628 2.0783 8975TIP3 OH297823 2.338 3.032 14.209 0.7156 0.0047 0.0586 8975TIP3 H197824 2.248 3.002 14.193 0.8097 -0.0795 -0.3313 8975TIP3 H297825 2.357 3.090 14.134 1.3412 -0.7722 -0.4008 8976TIP3 OH297826 3.261 4.876 0.023 -0.0629 -0.0116 -0.5663 8976TIP3 H197827 3.260 4.781 0.030 -2.5380 0.0592 1.5112 8976TIP3 H297828 3.338 4.896 15.431 -0.1640 -3.2053 -2.1094 8977TIP3 OH297829 0.877 9.626 3.832 0.2800 0.2045 -1.0158 8977TIP3 H197830 0.875 9.533 3.851 -1.4722 0.7072 1.8128 8977TIP3 H297831 0.969 9.651 3.839 0.4617 -0.8519 0.8950 8978TIP3 OH297832 2.295 1.283 11.369 -0.3833 0.7416 0.4533 8978TIP3 H197833 2.334 1.369 11.383 -2.4898 1.8476 -0.0460 8978TIP3 H297834 2.362 1.221 11.398 0.8436 2.5476 1.6888 8979TIP3 OH297835 10.868 7.882 0.953 -0.3422 0.3922 -0.0670 8979TIP3 H197836 10.798 7.819 0.968 -0.2051 0.6568 1.9111 8979TIP3 H297837 10.944 7.845 1.000 1.0345 -0.1363 -2.5334 8980TIP3 OH297838 6.705 4.309 1.711 -0.5442 0.4934 0.0749 8980TIP3 H197839 6.715 4.386 1.767 3.7639 1.0141 -1.0511 8980TIP3 H297840 6.706 4.235 1.773 1.7948 1.1609 0.9806 8981TIP3 OH297841 7.149 7.435 5.658 0.2351 -0.0903 -0.0242 8981TIP3 H197842 7.167 7.481 5.740 -0.7057 0.6772 -0.2430 8981TIP3 H297843 7.203 7.479 5.593 -1.3000 1.3202 -0.4070 8982TIP3 OH297844 11.452 4.830 1.368 -0.6814 0.1044 0.8256 8982TIP3 H197845 11.516 4.901 1.377 2.1244 -1.7498 -2.1716 8982TIP3 H297846 11.404 4.852 1.288 -0.1137 -1.0466 0.1382 8983TIP3 OH297847 9.839 11.587 11.147 -0.4059 0.1277 0.4916 8983TIP3 H197848 9.880 11.622 11.068 -0.5491 -0.7399 0.0219 8983TIP3 H297849 9.746 11.578 11.124 -0.1877 -1.6602 0.1783 8984TIP3 OH297850 3.724 1.700 2.829 -0.3216 0.0426 -0.7079 8984TIP3 H197851 3.817 1.705 2.853 -0.3423 -1.7661 -0.1166 8984TIP3 H297852 3.684 1.772 2.877 0.5516 -0.0801 0.2530 8985TIP3 OH297853 9.833 2.914 0.268 -0.1393 -0.0324 0.2880 8985TIP3 H197854 9.842 2.832 0.220 2.6070 1.0501 -1.3136 8985TIP3 H297855 9.870 2.895 0.355 -0.9420 -0.8538 0.4602 8986TIP3 OH297856 10.899 5.961 1.044 0.2569 -0.0731 0.4584 8986TIP3 H197857 10.851 5.956 0.962 0.2801 1.8318 0.2878 8986TIP3 H297858 10.991 5.964 1.018 0.3771 -1.4156 0.6723 8987TIP3 OH297859 8.590 5.681 3.946 -0.5524 0.1095 -0.1371 8987TIP3 H197860 8.547 5.725 4.020 -0.7120 -2.3168 1.3163 8987TIP3 H297861 8.560 5.730 3.869 -0.7845 2.4195 1.3191 8988TIP3 OH297862 9.208 3.900 14.565 -0.6047 0.3267 -0.3382 8988TIP3 H197863 9.208 3.973 14.627 -2.1594 -0.0841 0.2075 8988TIP3 H297864 9.292 3.857 14.577 -0.1865 1.2818 0.2436 8989TIP3 OH297865 8.607 5.488 1.063 0.5698 -0.1659 0.6355 8989TIP3 H197866 8.637 5.401 1.039 0.1912 -0.5140 1.3890 8989TIP3 H297867 8.635 5.499 1.154 1.5523 0.9267 0.2196 8990TIP3 OH297868 4.422 1.354 3.349 0.1501 -0.3520 1.1192 8990TIP3 H197869 4.347 1.304 3.382 0.7222 -1.5186 0.6881 8990TIP3 H297870 4.493 1.334 3.411 0.3075 0.1483 1.1036 8991TIP3 OH297871 4.523 1.981 14.736 0.1617 -0.3273 0.3356 8991TIP3 H197872 4.437 1.995 14.696 1.4614 -0.2653 -2.7447 8991TIP3 H297873 4.539 1.887 14.727 1.1153 -0.0827 -0.8389 8992TIP3 OH297874 9.070 1.648 14.292 0.3451 0.2854 -0.0737 8992TIP3 H197875 8.997 1.592 14.318 -0.6167 1.7948 0.6187 8992TIP3 H297876 9.031 1.735 14.281 1.6913 0.7579 -1.5868 8993TIP3 OH297877 1.811 9.409 15.226 -0.1911 -0.1049 0.4327 8993TIP3 H197878 1.806 9.336 15.164 1.1864 -0.2377 0.4565 8993TIP3 H297879 1.785 9.371 15.310 -0.0052 -0.4333 0.3410 8994TIP3 OH297880 0.194 8.269 12.301 -0.1152 0.1092 -0.5820 8994TIP3 H197881 0.188 8.333 12.373 0.8104 1.8641 -1.9807 8994TIP3 H297882 0.284 8.238 12.305 -0.3556 -0.5721 -0.3673 8995TIP3 OH297883 9.975 1.917 1.234 0.6055 -0.3337 0.3697 8995TIP3 H197884 9.995 1.941 1.325 0.4879 -1.4671 0.7057 8995TIP3 H297885 9.953 2.000 1.192 1.2455 0.2867 1.2262 8996TIP3 OH297886 5.986 9.733 5.639 0.6356 -0.0167 0.0170 8996TIP3 H197887 6.017 9.746 5.729 -0.4832 -0.1947 0.4490 8996TIP3 H297888 5.897 9.769 5.639 0.6948 0.1599 -1.0761 8997TIP3 OH297889 9.714 11.093 4.221 -0.0628 0.3560 0.1456 8997TIP3 H197890 9.690 11.043 4.144 0.5362 -0.7899 0.6825 8997TIP3 H297891 9.668 11.176 4.211 -0.4993 -0.0182 -1.1180 8998TIP3 OH297892 1.913 3.046 14.414 -0.6769 -0.1973 0.3538 8998TIP3 H197893 1.967 3.024 14.489 -1.7401 -1.9779 0.6669 8998TIP3 H297894 1.972 3.036 14.339 -0.5745 -2.4893 0.6499 8999TIP3 OH297895 10.776 5.275 5.195 -0.3789 1.1077 0.3055 8999TIP3 H197896 10.825 5.322 5.262 -0.2027 2.9357 -1.0192 8999TIP3 H297897 10.738 5.344 5.140 -0.2396 -0.2936 -1.6607 9000TIP3 OH297898 10.459 6.369 2.269 -0.1447 0.1728 0.1137 9000TIP3 H197899 10.550 6.374 2.241 -0.1621 0.7327 0.1367 9000TIP3 H297900 10.459 6.310 2.344 0.2867 0.5785 0.4426 9001TIP3 OH297901 2.624 10.957 11.563 0.2192 -0.1308 0.2196 9001TIP3 H197902 2.618 10.960 11.658 -0.4432 -0.9908 0.2156 9001TIP3 H297903 2.548 10.905 11.535 0.1185 0.5399 -0.8101 9002TIP3 OH297904 8.585 1.862 3.331 0.4573 0.0547 -0.5733 9002TIP3 H197905 8.649 1.905 3.275 0.1037 1.1890 -0.1276 9002TIP3 H297906 8.539 1.800 3.274 0.2539 1.0254 -1.4697 9003TIP3 OH297907 4.874 10.699 10.239 -0.1226 0.5889 0.2080 9003TIP3 H197908 4.963 10.724 10.214 -0.0277 1.7141 1.5755 9003TIP3 H297909 4.842 10.647 10.165 1.8908 -0.3766 -0.0371 9004TIP3 OH297910 0.502 9.153 14.282 0.2328 -0.4062 0.1984 9004TIP3 H197911 0.407 9.162 14.278 0.2132 -0.7341 -0.0609 9004TIP3 H297912 0.535 9.216 14.219 0.0491 -3.0278 -2.7353 9005TIP3 OH297913 10.969 0.458 11.012 -0.0618 -0.0448 1.3779 9005TIP3 H197914 10.949 0.414 11.094 0.2892 4.3657 4.1305 9005TIP3 H297915 10.927 0.544 11.019 0.1051 0.6645 -3.0804 9006TIP3 OH297916 0.926 3.893 10.422 -0.2053 -0.2101 -0.2504 9006TIP3 H197917 0.833 3.911 10.409 -0.2608 -0.7475 -0.6298 9006TIP3 H297918 0.936 3.801 10.398 0.7213 0.2610 -1.8099 9007TIP3 OH297919 4.401 4.199 0.681 -0.1638 0.3878 -0.2555 9007TIP3 H197920 4.328 4.187 0.743 1.7948 0.0672 2.1486 9007TIP3 H297921 4.414 4.294 0.678 -1.4564 0.5659 -1.7644 9008TIP3 OH297922 11.275 6.702 14.301 0.4733 -0.4018 -0.5498 9008TIP3 H197923 11.243 6.792 14.296 0.3192 -0.3953 0.4051 9008TIP3 H297924 11.330 6.700 14.379 1.1793 -0.9236 -1.0445 9009TIP3 OH297925 10.391 11.771 14.725 -0.1305 -0.3886 -0.0762 9009TIP3 H197926 10.400 11.677 14.711 -0.5642 -0.3457 -0.6970 9009TIP3 H297927 10.321 11.779 14.790 0.7324 -0.5310 0.8883 9010TIP3 OH297928 0.777 11.888 11.390 0.5842 -0.4310 -0.1565 9010TIP3 H197929 0.715 11.868 11.319 0.7652 1.3646 -0.8680 9010TIP3 H297930 0.861 11.855 11.358 0.6875 0.4755 -0.8583 9011TIP3 OH297931 4.291 1.339 0.723 -0.0231 0.2289 0.3817 9011TIP3 H197932 4.287 1.299 0.810 -0.3123 -1.4041 -0.3559 9011TIP3 H297933 4.202 1.332 0.689 0.6992 -2.1287 -1.2846 9012TIP3 OH297934 3.325 2.491 4.108 -0.3983 0.1567 -0.0143 9012TIP3 H197935 3.367 2.468 4.025 -0.0368 -1.5382 0.5946 9012TIP3 H297936 3.273 2.569 4.088 1.8556 1.4927 -1.1543 9013TIP3 OH297937 8.500 11.488 2.247 -0.4523 -0.2166 0.2873 9013TIP3 H197938 8.555 11.566 2.241 -0.2377 -0.2857 1.2312 9013TIP3 H297939 8.424 11.516 2.298 -1.5860 0.0191 -1.4450 9014TIP3 OH297940 3.058 7.850 12.343 -0.0616 -0.0194 -0.2648 9014TIP3 H197941 3.110 7.785 12.296 -0.5679 -1.4581 1.0762 9014TIP3 H297942 2.989 7.875 12.281 -0.8827 -2.0868 -0.2705 9015TIP3 OH297943 6.450 1.998 9.219 -0.1973 0.2163 0.7709 9015TIP3 H197944 6.456 2.031 9.129 0.0023 0.6092 0.9237 9015TIP3 H297945 6.385 1.929 9.215 -0.2075 0.2472 0.3256 9016TIP3 OH297946 8.275 9.316 4.869 0.1342 -0.0396 -0.0644 9016TIP3 H197947 8.232 9.238 4.904 -0.5429 1.3312 2.3124 9016TIP3 H297948 8.204 9.372 4.839 0.2889 1.3392 1.9554 9017TIP3 OH297949 7.212 8.428 2.588 0.4304 0.0896 0.0131 9017TIP3 H197950 7.277 8.497 2.601 -0.4049 0.8690 0.1392 9017TIP3 H297951 7.142 8.470 2.538 0.1635 -0.8287 -0.4131 9018TIP3 OH297952 2.334 3.991 15.103 -0.1714 -0.1741 -0.4127 9018TIP3 H197953 2.272 4.061 15.084 -0.2467 0.5590 2.2112 9018TIP3 H297954 2.420 4.030 15.087 -0.2742 -0.2136 -1.0894 9019TIP3 OH297955 4.618 3.187 3.670 -0.4544 0.2354 -0.2865 9019TIP3 H197956 4.710 3.161 3.674 -0.4149 0.4400 0.2232 9019TIP3 H297957 4.583 3.138 3.595 -0.0201 -0.1269 -0.2619 9020TIP3 OH297958 8.887 4.730 13.030 0.4335 0.5657 -0.6261 9020TIP3 H197959 8.845 4.702 12.948 0.2571 -0.0798 -0.3216 9020TIP3 H297960 8.977 4.752 13.004 0.1727 1.0989 -1.1229 9021TIP3 OH297961 2.596 6.307 14.586 -0.6866 -0.0599 0.7387 9021TIP3 H197962 2.572 6.244 14.653 1.1962 -0.5385 1.0270 9021TIP3 H297963 2.685 6.282 14.560 -1.1421 0.4271 -1.5709 9022TIP3 OH297964 2.400 11.738 3.285 0.3256 -0.1266 -0.4519 9022TIP3 H197965 2.360 11.664 3.240 0.8626 -0.2537 -0.7343 9022TIP3 H297966 2.463 11.774 3.221 0.2713 0.3996 -0.2190 9023TIP3 OH297967 11.573 10.234 11.471 1.4169 -0.0530 0.3681 9023TIP3 H197968 11.547 10.311 11.521 1.5710 -0.6727 1.4341 9023TIP3 H297969 11.542 10.160 11.523 1.6579 -0.7227 -0.4188 9024TIP3 OH297970 11.500 6.256 1.192 0.6286 -0.0351 -0.1691 9024TIP3 H197971 11.512 6.196 1.118 2.5310 -1.3150 1.0930 9024TIP3 H297972 11.413 6.233 1.227 -0.9318 1.5331 -2.7221 9025TIP3 OH297973 9.224 10.057 1.365 -0.5658 -0.1273 -0.0737 9025TIP3 H197974 9.154 10.066 1.430 0.8022 0.0385 1.4505 9025TIP3 H297975 9.263 9.972 1.383 -0.3669 -0.2315 -0.9381 9026TIP3 OH297976 3.124 10.625 4.255 0.3949 -0.0054 -0.6918 9026TIP3 H197977 3.088 10.668 4.177 -0.2443 -1.4232 -1.1972 9026TIP3 H297978 3.163 10.697 4.306 -1.6584 1.3423 -0.9324 9027TIP3 OH297979 8.401 3.053 4.728 -0.2161 0.1913 -0.2403 9027TIP3 H197980 8.306 3.066 4.731 -0.6199 -2.3144 -0.1416 9027TIP3 H297981 8.428 3.045 4.819 0.0353 0.4806 -0.2862 9028TIP3 OH297982 7.364 1.244 0.921 -0.3767 -0.2853 -0.3085 9028TIP3 H197983 7.349 1.228 1.015 0.2137 1.5537 0.1363 9028TIP3 H297984 7.459 1.245 0.913 -0.4119 -1.4148 -1.1535 9029TIP3 OH297985 10.718 11.988 10.644 -0.4062 -0.2643 0.3026 9029TIP3 H197986 10.777 12.002 10.571 0.9197 0.5274 1.4868 9029TIP3 H297987 10.752 11.910 10.688 -2.0261 -1.5848 -0.6890 9030TIP3 OH297988 11.344 1.625 0.689 0.5239 0.4367 -0.3280 9030TIP3 H197989 11.418 1.650 0.744 2.2473 0.6222 -2.5458 9030TIP3 H297990 11.379 1.629 0.599 -2.1554 0.3639 -1.4717 9031TIP3 OH297991 4.346 7.764 11.296 0.3077 -0.1891 0.1016 9031TIP3 H197992 4.385 7.836 11.346 0.8668 -0.1847 -0.3229 9031TIP3 H297993 4.380 7.685 11.337 -0.1592 -0.2084 0.4519 9032TIP3 OH297994 0.418 11.055 12.568 -0.0850 -0.5171 0.2095 9032TIP3 H197995 0.323 11.071 12.562 0.0357 0.3556 0.4331 9032TIP3 H297996 0.438 11.003 12.490 -0.4924 0.6229 -0.6915 9033TIP3 OH297997 0.740 4.984 4.094 0.3398 -0.3246 -0.0876 9033TIP3 H197998 0.807 4.926 4.131 -0.1666 -0.5308 0.5079 9033TIP3 H297999 0.658 4.953 4.131 -0.1537 -0.3422 -1.1425 9034TIP3 OH298000 8.306 0.232 10.811 -0.1040 -0.1268 0.2089 9034TIP3 H198001 8.264 0.272 10.886 0.5855 -0.7715 0.9593 9034TIP3 H298002 8.336 0.306 10.758 -0.7883 0.3302 0.4428 9035TIP3 OH298003 9.958 0.392 9.718 -0.3856 0.3114 0.1581 9035TIP3 H198004 9.895 0.411 9.648 0.2371 1.0074 -0.2431 9035TIP3 H298005 9.996 0.477 9.739 -1.7990 0.4037 2.6041 9036TIP3 OH298006 3.429 2.367 2.414 0.5649 -0.2506 -0.0333 9036TIP3 H198007 3.452 2.414 2.494 -0.1639 -0.0747 0.0843 9036TIP3 H298008 3.349 2.411 2.383 0.6090 -0.5810 -0.6323 9037TIP3 OH298009 7.601 2.348 0.779 0.4233 0.2679 -0.4987 9037TIP3 H198010 7.645 2.307 0.854 -1.9414 -1.8895 -0.1492 9037TIP3 H298011 7.648 2.315 0.703 0.6134 -0.5005 -0.0666 9038TIP3 OH298012 2.492 2.740 4.893 0.0903 -0.1826 0.0350 9038TIP3 H198013 2.507 2.695 4.810 -0.7326 -0.9408 0.2745 9038TIP3 H298014 2.555 2.700 4.954 -1.1409 -1.6419 0.4429 9039TIP3 OH298015 11.833 1.044 2.228 0.3345 -0.4476 -0.4125 9039TIP3 H198016 11.927 1.058 2.220 0.9115 -3.0302 0.6806 9039TIP3 H298017 11.807 1.100 2.302 1.3731 -0.9432 0.3605 9040TIP3 OH298018 4.691 10.894 12.056 -0.3116 -0.0896 -0.1369 9040TIP3 H198019 4.758 10.925 12.117 0.9821 -0.3355 -1.3830 9040TIP3 H298020 4.718 10.928 11.971 -1.2621 -0.9820 -0.8250 9041TIP3 OH298021 5.638 4.877 1.922 -0.7030 -0.0068 -0.8755 9041TIP3 H198022 5.562 4.872 1.980 -2.2726 0.0857 -2.7995 9041TIP3 H298023 5.693 4.946 1.959 -0.1384 -1.8471 2.0730 9042TIP3 OH298024 6.599 4.179 0.005 0.1185 -0.0230 0.3702 9042TIP3 H198025 6.537 4.106 15.459 -1.0653 0.9470 0.3826 9042TIP3 H298026 6.605 4.214 15.377 -0.8990 1.0956 0.7139 9043TIP3 OH298027 4.968 3.518 5.741 0.0839 -0.1831 0.1169 9043TIP3 H198028 5.036 3.559 5.687 -0.7290 -0.1523 -0.9223 9043TIP3 H298029 5.003 3.519 5.829 1.8151 -0.9667 -0.5242 9044TIP3 OH298030 9.393 9.794 11.086 0.3161 -0.8861 0.2896 9044TIP3 H198031 9.318 9.850 11.108 1.7790 1.1588 0.3970 9044TIP3 H298032 9.414 9.749 11.168 -0.3009 -0.8269 0.4804 9045TIP3 OH298033 1.247 3.365 15.059 -0.1124 -0.4519 0.1829 9045TIP3 H198034 1.323 3.324 15.018 0.1983 0.4111 -0.1160 9045TIP3 H298035 1.275 3.454 15.079 -1.3863 0.2161 -0.9054 9046TIP3 OH298036 3.116 8.267 3.550 -0.1479 -0.3544 0.0778 9046TIP3 H198037 3.053 8.198 3.530 -0.5579 -0.5333 1.8488 9046TIP3 H298038 3.198 8.221 3.567 -0.4193 -0.4408 1.2511 9047TIP3 OH298039 1.796 2.425 3.797 -0.0926 0.0589 -0.3467 9047TIP3 H198040 1.776 2.365 3.869 -1.0148 0.5588 -0.1691 9047TIP3 H298041 1.759 2.509 3.825 -3.2624 -0.3692 -2.6377 9048TIP3 OH298042 5.486 7.769 10.369 0.3176 0.3608 0.2649 9048TIP3 H198043 5.500 7.798 10.278 -1.8707 -0.2879 -0.3398 9048TIP3 H298044 5.513 7.677 10.369 0.6103 0.4455 0.3627 9049TIP3 OH298045 2.758 11.471 4.336 -0.3764 0.1857 -0.1963 9049TIP3 H198046 2.665 11.452 4.351 -0.9134 2.2171 -0.5781 9049TIP3 H298047 2.769 11.560 4.370 1.8033 -0.5290 1.1762 9050TIP3 OH298048 7.674 2.336 8.699 0.1394 0.0476 0.2020 9050TIP3 H198049 7.640 2.318 8.611 -0.5738 0.7410 0.3234 9050TIP3 H298050 7.680 2.431 8.703 -1.2729 0.1269 1.4097 9051TIP3 OH298051 4.632 4.739 13.603 0.5796 0.2070 -0.4701 9051TIP3 H198052 4.659 4.775 13.519 -0.5857 1.7670 -0.2311 9051TIP3 H298053 4.645 4.811 13.665 -1.2341 0.0338 0.1582 9052TIP3 OH298054 5.547 1.745 3.957 -0.2332 0.2415 -0.1076 9052TIP3 H198055 5.637 1.732 3.987 0.1827 2.4810 -0.2411 9052TIP3 H298056 5.503 1.791 4.028 -0.3126 2.1438 -1.3249 9053TIP3 OH298057 5.263 8.018 11.556 0.1903 0.4546 -0.1079 9053TIP3 H198058 5.353 8.030 11.525 0.0823 0.2819 -0.4893 9053TIP3 H298059 5.258 7.925 11.581 0.4335 0.7105 0.9424 9054TIP3 OH298060 11.786 1.464 0.744 -0.4532 -0.2711 -0.1532 9054TIP3 H198061 11.800 1.417 0.662 -0.0779 0.0304 -0.2629 9054TIP3 H298062 11.835 1.546 0.734 -0.4770 -0.1930 0.3363 9055TIP3 OH298063 1.734 3.328 6.061 -0.0998 0.3831 0.0250 9055TIP3 H198064 1.679 3.251 6.073 0.6454 -0.3064 -0.8676 9055TIP3 H298065 1.824 3.295 6.066 0.2839 1.5923 2.1326 9056TIP3 OH298066 7.226 0.924 10.361 -0.0147 0.3775 -0.1797 9056TIP3 H198067 7.226 0.959 10.450 1.2921 -0.3356 0.1135 9056TIP3 H298068 7.296 0.859 10.360 0.1350 0.5252 -1.7860 9057TIP3 OH298069 8.665 4.402 10.515 0.5113 0.1291 0.0636 9057TIP3 H198070 8.677 4.336 10.583 1.0121 1.6475 1.5136 9057TIP3 H298071 8.635 4.352 10.439 -0.1629 -1.6312 1.3927 9058TIP3 OH298072 10.476 2.535 4.808 0.6566 0.1298 0.0732 9058TIP3 H198073 10.500 2.535 4.901 0.3793 0.6947 0.1503 9058TIP3 H298074 10.409 2.468 4.801 2.2174 -1.4673 -0.1450 9059TIP3 OH298075 1.483 11.396 0.234 -0.3721 -0.2941 -0.1186 9059TIP3 H198076 1.451 11.366 0.149 -1.0649 -0.3242 0.1457 9059TIP3 H298077 1.562 11.446 0.214 0.2659 -1.4839 -0.6538 9060TIP3 OH298078 0.045 9.723 9.757 0.0192 0.6225 0.6048 9060TIP3 H198079 0.078 9.642 9.718 1.4234 0.8205 1.3361 9060TIP3 H298080 12.093 9.746 9.703 -0.7546 -1.4492 0.7112 9061TIP3 OH298081 9.354 0.918 12.349 0.3646 0.0860 0.4060 9061TIP3 H198082 9.395 0.879 12.426 -0.1549 -0.9127 0.1824 9061TIP3 H298083 9.402 0.881 12.275 1.4464 1.6995 0.2380 9062TIP3 OH298084 7.149 7.445 10.591 -0.1873 -0.3475 -0.3449 9062TIP3 H198085 7.064 7.473 10.626 -0.3697 -0.5953 -0.5854 9062TIP3 H298086 7.211 7.463 10.661 -0.3950 0.1040 -0.2728 9063TIP3 OH298087 4.148 7.063 13.954 0.1524 -0.0964 -0.2421 9063TIP3 H198088 4.190 7.002 14.016 0.4097 -0.0895 -0.4068 9063TIP3 H298089 4.054 7.052 13.969 0.2190 0.1846 0.4261 9064TIP3 OH298090 10.824 0.991 1.746 0.0368 0.4530 0.3685 9064TIP3 H198091 10.749 0.958 1.698 -1.2833 2.3074 1.0625 9064TIP3 H298092 10.875 1.041 1.682 -0.4402 0.9274 0.3575 9065TIP3 OH298093 0.462 2.783 11.262 0.8140 -0.2916 -0.0579 9065TIP3 H198094 0.474 2.689 11.253 -0.0059 -0.3023 -1.1719 9065TIP3 H298095 0.505 2.820 11.185 1.8292 0.3253 0.7648 9066TIP3 OH298096 2.642 11.167 4.171 -0.0487 -0.1414 -0.4787 9066TIP3 H198097 2.720 11.202 4.215 0.0437 -0.0996 -0.6778 9066TIP3 H298098 2.649 11.196 4.081 0.6550 -1.6711 -0.9508 9067TIP3 OH298099 2.135 3.874 15.285 0.5816 -0.1673 -0.3268 9067TIP3 H198100 2.050 3.873 15.240 0.3688 1.5232 -0.0360 9067TIP3 H298101 2.194 3.918 15.224 0.8886 -0.0365 0.0590 9068TIP3 OH298102 12.097 6.488 5.398 -0.2830 -0.2643 -0.4458 9068TIP3 H198103 12.103 6.412 5.342 1.0574 -0.2686 -0.3232 9068TIP3 H298104 12.093 6.563 5.338 2.7804 -0.1400 -0.6453 9069TIP3 OH298105 9.649 11.742 14.137 0.2445 -0.3106 0.0615 9069TIP3 H198106 9.625 11.810 14.200 -2.0603 -1.8740 1.0617 9069TIP3 H298107 9.636 11.660 14.186 1.4434 -1.5123 -1.5459 9070TIP3 OH298108 1.477 3.253 14.951 0.4574 -0.0489 -0.2846 9070TIP3 H198109 1.438 3.237 14.865 -0.1779 0.1669 -0.0479 9070TIP3 H298110 1.571 3.245 14.937 0.3975 0.6078 -1.1278 9071TIP3 OH298111 11.189 2.912 12.543 -0.2625 -0.0759 0.0481 9071TIP3 H198112 11.231 2.949 12.621 1.2163 -0.7009 -0.4264 9071TIP3 H298113 11.128 2.979 12.515 -1.8879 -0.3667 2.5356 9072TIP3 OH298114 9.349 0.655 4.527 -0.7391 -0.3596 -0.1956 9072TIP3 H198115 9.272 0.612 4.565 -2.3054 -0.1724 -2.8965 9072TIP3 H298116 9.345 0.633 4.434 1.5163 1.1345 -0.7286 9073TIP3 OH298117 0.257 6.613 3.430 -0.0546 -0.3201 -0.4832 9073TIP3 H198118 0.328 6.649 3.483 -1.2272 2.0996 -0.4123 9073TIP3 H298119 0.180 6.622 3.486 -0.6555 -1.5833 -1.0829 9074TIP3 OH298120 5.293 11.367 2.627 -0.7131 -0.3788 -0.3341 9074TIP3 H198121 5.367 11.327 2.674 0.6542 0.1386 -1.9325 9074TIP3 H298122 5.304 11.461 2.642 -0.5400 -0.2460 -1.2724 9075TIP3 OH298123 10.270 0.909 12.324 0.3459 0.4118 0.5867 9075TIP3 H198124 10.247 1.001 12.330 0.2373 0.3922 0.4750 9075TIP3 H298125 10.361 0.905 12.351 0.7910 0.7513 -0.7733 9076TIP3 OH298126 6.129 11.562 12.291 0.4006 0.3484 0.1542 9076TIP3 H198127 6.083 11.642 12.265 -0.5250 -0.3516 -0.4283 9076TIP3 H298128 6.205 11.558 12.233 -0.0579 0.3300 -0.4521 9077TIP3 OH298129 1.240 11.548 12.378 0.2396 -0.1756 -0.4895 9077TIP3 H198130 1.182 11.591 12.315 2.3604 2.2042 -0.9519 9077TIP3 H298131 1.256 11.614 12.445 1.6004 -1.1038 0.1380 9078TIP3 OH298132 8.353 8.366 0.683 0.0606 -0.1155 -0.0145 9078TIP3 H198133 8.260 8.390 0.679 -0.3527 -1.6664 -0.2718 9078TIP3 H298134 8.396 8.443 0.720 -1.3197 0.6485 0.0587 9079TIP3 OH298135 9.147 0.914 3.293 -0.2272 0.3566 -0.3294 9079TIP3 H198136 9.125 0.832 3.250 1.2206 0.2555 -0.9398 9079TIP3 H298137 9.182 0.887 3.379 -2.8396 0.5430 0.8913 9080TIP3 OH298138 11.733 4.048 15.365 -0.0882 -0.1493 0.4046 9080TIP3 H198139 11.802 4.095 15.412 0.6645 -0.3048 -0.5253 9080TIP3 H298140 11.655 4.058 15.421 0.5973 0.2986 1.3105 9081TIP3 OH298141 0.741 1.986 4.283 -0.0074 0.0430 -0.7594 9081TIP3 H198142 0.814 1.992 4.220 0.0087 0.6021 -0.6911 9081TIP3 H298143 0.673 1.938 4.236 0.3407 -0.3448 -0.8817 9082TIP3 OH298144 1.669 3.487 4.405 -0.1843 -0.0083 0.4205 9082TIP3 H198145 1.756 3.461 4.437 0.3186 0.5742 -0.4161 9082TIP3 H298146 1.637 3.409 4.359 0.1154 -0.0693 0.3063 9083TIP3 OH298147 11.888 11.758 12.878 0.0743 -0.0528 -0.2049 9083TIP3 H198148 11.856 11.668 12.865 0.8533 -0.2188 -1.0566 9083TIP3 H298149 11.929 11.756 12.965 -1.2501 -0.1057 0.4535 9084TIP3 OH298150 3.735 9.821 11.989 0.1182 -0.3374 1.1632 9084TIP3 H198151 3.816 9.796 11.944 0.0516 0.6802 0.4404 9084TIP3 H298152 3.764 9.879 12.059 0.0875 -0.7607 1.5356 9085TIP3 OH298153 2.405 0.605 14.309 0.5626 0.0792 -0.3764 9085TIP3 H198154 2.484 0.587 14.360 -0.3967 -3.0474 0.2212 9085TIP3 H298155 2.437 0.629 14.222 2.2072 -1.7872 -0.3479 9086TIP3 OH298156 8.475 3.762 0.225 -0.2803 -0.0293 -0.3017 9086TIP3 H198157 8.389 3.736 0.258 -0.0775 -1.7291 -1.0128 9086TIP3 H298158 8.522 3.680 0.212 2.5973 0.8918 2.8802 9087TIP3 OH298159 5.321 4.884 1.092 0.6093 -0.7875 0.8161 9087TIP3 H198160 5.412 4.864 1.069 0.3847 -0.1279 -0.8270 9087TIP3 H298161 5.286 4.927 1.014 -1.0699 -0.8701 1.4817 9088TIP3 OH298162 0.419 9.538 14.716 -0.2263 0.6620 0.1564 9088TIP3 H198163 0.434 9.449 14.750 -0.4937 0.7466 0.5000 9088TIP3 H298164 0.417 9.593 14.794 -0.2084 0.9496 -0.0473 9089TIP3 OH298165 7.509 11.978 3.454 0.8206 0.2368 -0.5024 9089TIP3 H198166 7.481 11.890 3.479 0.5592 0.8902 1.6470 9089TIP3 H298167 7.489 11.983 3.360 -1.2418 -1.2085 -0.2044 9090TIP3 OH298168 0.902 11.545 11.842 -0.0736 -0.0780 -0.6799 9090TIP3 H198169 0.958 11.546 11.919 -1.3261 -1.0255 0.2843 9090TIP3 H298170 0.837 11.477 11.860 0.5007 -1.4420 -3.2352 9091TIP3 OH298171 3.019 8.673 6.255 -0.0120 0.2524 -0.2062 9091TIP3 H198172 3.102 8.669 6.302 1.7335 2.4852 -2.7720 9091TIP3 H298173 3.035 8.624 6.174 -0.7535 1.6324 -1.2376 9092TIP3 OH298174 0.229 9.262 0.164 -0.0033 -0.1493 -0.5830 9092TIP3 H198175 0.324 9.269 0.171 0.1857 -0.7779 -2.0875 9092TIP3 H298176 0.202 9.219 0.245 1.1938 -1.3503 -0.7780 9093TIP3 OH298177 10.377 2.699 2.342 -0.0779 0.4467 -0.0268 9093TIP3 H198178 10.437 2.755 2.292 1.5805 -0.3841 0.9499 9093TIP3 H298179 10.356 2.750 2.420 -1.5020 1.1470 -0.8290 9094TIP3 OH298180 4.363 5.855 12.311 -0.4754 0.2128 -0.3939 9094TIP3 H198181 4.428 5.919 12.340 -0.7570 0.0874 0.5403 9094TIP3 H298182 4.313 5.834 12.390 0.2903 -1.9408 -0.4199 9095TIP3 OH298183 2.963 2.888 13.167 0.1130 0.1141 -0.8235 9095TIP3 H198184 2.873 2.866 13.146 0.2897 -1.2489 -0.2977 9095TIP3 H298185 2.959 2.927 13.254 0.1952 -1.9183 0.1599 9096TIP3 OH298186 11.927 8.484 13.789 0.0133 0.0146 -0.4402 9096TIP3 H198187 11.895 8.452 13.874 0.5532 -0.2096 -0.3167 9096TIP3 H298188 11.848 8.509 13.742 -0.2971 0.1535 0.1361 9097TIP3 OH298189 7.363 4.355 10.227 -0.2686 -0.3294 -0.5391 9097TIP3 H198190 7.376 4.262 10.207 -0.6411 -0.7774 1.1783 9097TIP3 H298191 7.431 4.375 10.292 -2.2627 -0.3439 1.7082 9098TIP3 OH298192 2.003 8.969 11.393 -0.3461 -0.4681 -0.1074 9098TIP3 H198193 2.059 9.017 11.333 -0.6928 1.9687 1.3491 9098TIP3 H298194 2.000 8.880 11.358 2.6807 -0.1863 -1.3815 9099TIP3 OH298195 8.786 2.171 14.880 -0.1861 -0.4628 0.0993 9099TIP3 H198196 8.774 2.092 14.933 -0.3236 0.1597 1.0129 9099TIP3 H298197 8.839 2.229 14.934 0.4374 -0.1563 -0.8132 9100TIP3 OH298198 9.927 5.820 4.195 0.5847 0.6425 0.4694 9100TIP3 H198199 9.862 5.811 4.126 -0.0590 1.0801 1.0104 9100TIP3 H298200 9.961 5.909 4.184 2.8854 -0.3349 -1.3396 9101TIP3 OH298201 10.787 6.989 0.071 -0.1571 -0.2099 -0.4526 9101TIP3 H198202 10.791 7.026 0.159 -0.2261 -0.9081 -0.1509 9101TIP3 H298203 10.876 6.956 0.056 0.1189 0.7283 -1.0211 9102TIP3 OH298204 7.865 0.157 4.605 -0.2496 -0.6787 0.2477 9102TIP3 H198205 7.812 0.177 4.682 -0.5183 -1.3406 0.2427 9102TIP3 H298206 7.851 0.064 4.590 0.0348 -0.6186 -0.4275 9103TIP3 OH298207 1.690 8.351 10.803 0.8391 -0.4424 -0.5728 9103TIP3 H198208 1.750 8.425 10.809 -0.0204 0.2214 -0.0373 9103TIP3 H298209 1.623 8.378 10.740 0.0154 -0.3872 0.3082 9104TIP3 OH298210 10.431 5.004 14.623 -0.1874 -0.1202 0.0447 9104TIP3 H198211 10.452 4.924 14.574 -0.5655 -0.5889 0.6308 9104TIP3 H298212 10.339 4.993 14.648 -0.3281 0.6379 -0.1271 9105TIP3 OH298213 7.383 5.950 12.473 -0.0432 0.7456 0.0687 9105TIP3 H198214 7.430 5.963 12.391 -3.3662 1.6018 -1.8678 9105TIP3 H298215 7.304 5.902 12.448 -1.8612 2.2549 2.4789 9106TIP3 OH298216 9.268 8.650 10.333 0.6319 0.0134 0.2517 9106TIP3 H198217 9.272 8.556 10.352 2.5056 -0.4688 -2.0347 9106TIP3 H298218 9.230 8.689 10.412 0.0416 -2.6145 1.3723 9107TIP3 OH298219 9.616 11.534 10.383 0.3200 0.1867 -0.0287 9107TIP3 H198220 9.671 11.589 10.328 -0.1038 0.8091 0.1558 9107TIP3 H298221 9.566 11.596 10.437 -0.7750 -0.3445 -0.4023 9108TIP3 OH298222 5.215 2.559 9.977 -0.1680 -0.0250 0.1881 9108TIP3 H198223 5.270 2.481 9.978 -0.5684 -0.3141 -0.1101 9108TIP3 H298224 5.188 2.569 9.886 1.4078 1.5651 -0.1676 9109TIP3 OH298225 9.450 10.412 13.721 -0.3627 -0.1162 -0.2180 9109TIP3 H198226 9.372 10.450 13.761 -0.5335 -0.0814 -0.5764 9109TIP3 H298227 9.420 10.380 13.636 -0.6287 -2.6267 0.7293 9110TIP3 OH298228 3.185 3.349 15.239 0.6873 -0.5420 0.1765 9110TIP3 H198229 3.130 3.291 15.292 0.3731 1.1844 1.8597 9110TIP3 H298230 3.263 3.363 15.292 0.2178 1.5078 0.4006 9111TIP3 OH298231 2.917 3.019 10.497 0.2843 0.3659 -0.6048 9111TIP3 H198232 2.941 3.085 10.432 0.7741 -0.6392 -1.4708 9111TIP3 H298233 2.821 3.011 10.489 -0.1839 2.7856 1.3169 9112TIP3 OH298234 9.532 2.665 15.449 0.0073 -0.2192 0.0570 9112TIP3 H198235 9.586 2.712 15.385 1.0590 -0.5608 0.6541 9112TIP3 H298236 9.542 2.572 15.425 -0.7364 -0.2527 -0.1324 9113TIP3 OH298237 8.646 2.842 11.057 -0.1737 -0.1608 -0.4597 9113TIP3 H198238 8.589 2.796 11.118 -0.7665 1.2407 0.0814 9113TIP3 H298239 8.593 2.854 10.978 -0.9419 1.7773 0.2968 9114TIP3 OH298240 6.635 0.883 3.817 -0.4712 -0.7722 -0.5885 9114TIP3 H198241 6.697 0.811 3.825 0.1965 -0.1928 -0.4534 9114TIP3 H298242 6.560 0.857 3.872 -0.2775 -1.3939 -0.6141 9115TIP3 OH298243 1.049 6.468 3.858 -0.0930 -0.0939 0.2220 9115TIP3 H198244 1.056 6.468 3.762 -1.0645 1.7427 0.1072 9115TIP3 H298245 0.959 6.444 3.876 -0.4137 1.3001 0.5806 9116TIP3 OH298246 1.408 2.677 3.019 0.8019 -0.0167 0.0839 9116TIP3 H198247 1.313 2.677 3.008 0.7394 -0.3401 0.5815 9116TIP3 H298248 1.421 2.686 3.114 1.2181 -2.1812 0.2729 9117TIP3 OH298249 0.385 5.700 4.650 -0.2226 -0.5716 0.4060 9117TIP3 H198250 0.377 5.614 4.689 -0.1368 -0.3945 0.8171 9117TIP3 H298251 0.361 5.687 4.558 -1.2726 -0.8139 0.7043 9118TIP3 OH298252 6.154 2.672 2.025 0.5729 0.3021 -0.0038 9118TIP3 H198253 6.094 2.697 2.096 0.4292 0.4750 -0.1856 9118TIP3 H298254 6.111 2.599 1.981 0.1733 0.8588 -0.5539 9119TIP3 OH298255 3.325 6.482 11.133 0.3364 0.0931 -0.1281 9119TIP3 H198256 3.242 6.484 11.085 0.0054 -2.6805 0.2051 9119TIP3 H298257 3.391 6.464 11.066 0.2486 -0.8769 0.0409 9120TIP3 OH298258 1.588 9.909 2.629 -0.0278 -0.4672 -0.1693 9120TIP3 H198259 1.493 9.902 2.632 0.0483 -1.1542 1.1313 9120TIP3 H298260 1.612 9.952 2.711 0.8280 -0.9254 -0.1642 9121TIP3 OH298261 6.642 5.196 4.896 -0.6322 0.0277 -0.2641 9121TIP3 H198262 6.630 5.274 4.950 -0.9747 -0.5161 0.4531 9121TIP3 H298263 6.588 5.213 4.818 0.5356 1.1914 -0.8691 9122TIP3 OH298264 0.769 8.772 10.710 0.5684 -0.4987 -0.0295 9122TIP3 H198265 0.723 8.852 10.737 1.5479 -0.3748 1.3566 9122TIP3 H298266 0.860 8.787 10.734 0.5541 -2.5770 1.6734 9123TIP3 OH298267 8.071 0.092 2.549 -0.3744 -0.4431 -0.4754 9123TIP3 H198268 8.078 0.184 2.525 3.3408 -1.0152 -2.1929 9123TIP3 H298269 8.060 0.093 2.644 0.8916 1.7750 -0.2912 9124TIP3 OH298270 10.177 7.760 14.971 0.2113 0.2663 0.3312 9124TIP3 H198271 10.174 7.851 15.001 -0.6200 1.2543 -2.4520 9124TIP3 H298272 10.270 7.744 14.954 0.3436 0.6784 0.6353 9125TIP3 OH298273 11.910 4.804 1.954 0.2685 0.4007 -0.2681 9125TIP3 H198274 11.900 4.714 1.922 0.1419 0.3177 0.0054 9125TIP3 H298275 11.821 4.838 1.958 0.2347 0.2314 0.5204 9126TIP3 OH298276 8.409 7.020 14.430 -0.0250 -0.7755 0.2351 9126TIP3 H198277 8.320 7.049 14.411 -0.3142 -0.9533 1.2703 9126TIP3 H298278 8.399 6.931 14.464 0.4196 -0.3326 1.5707 9127TIP3 OH298279 6.755 7.429 14.027 0.2373 0.1652 -0.7178 9127TIP3 H198280 6.816 7.458 14.095 -0.7465 -0.8476 0.6410 9127TIP3 H298281 6.804 7.441 13.945 1.4048 1.5489 0.1217 9128TIP3 OH298282 3.634 10.889 0.431 0.5259 -0.2330 -0.1713 9128TIP3 H198283 3.582 10.916 0.356 0.4946 1.0457 0.2916 9128TIP3 H298284 3.723 10.879 0.397 0.4685 0.1264 -0.4224 9129TIP3 OH298285 6.365 2.172 14.900 0.1974 0.1727 0.2872 9129TIP3 H198286 6.343 2.082 14.925 -0.4096 0.1562 -0.2689 9129TIP3 H298287 6.391 2.214 14.981 0.6245 -0.5479 0.5325 9130TIP3 OH298288 2.859 7.388 10.383 -0.0459 0.0570 -0.3719 9130TIP3 H198289 2.780 7.439 10.399 0.2576 0.9147 -1.4121 9130TIP3 H298290 2.829 7.311 10.335 -0.6120 -1.2175 1.8927 9131TIP3 OH298291 1.011 7.848 3.125 0.4133 -0.0877 0.1302 9131TIP3 H198292 1.107 7.842 3.133 0.4355 -2.3329 -1.1958 9131TIP3 H298293 0.993 7.818 3.036 -1.4155 2.3805 -0.4362 9132TIP3 OH298294 5.178 5.452 12.567 0.8094 -0.4623 -0.1628 9132TIP3 H198295 5.223 5.396 12.629 0.6743 -0.2123 0.1636 9132TIP3 H298296 5.246 5.512 12.535 1.4631 -2.1240 -2.1018 9133TIP3 OH298297 5.348 5.342 14.652 0.2627 -0.3938 0.3681 9133TIP3 H198298 5.368 5.434 14.635 -0.7318 -0.3027 -0.3515 9133TIP3 H298299 5.432 5.297 14.639 0.3767 0.1873 -1.0186 9134TIP3 OH298300 11.020 0.569 2.583 -0.4753 -0.4460 -0.5977 9134TIP3 H198301 11.100 0.525 2.611 0.9577 0.7753 -2.4734 9134TIP3 H298302 10.972 0.585 2.664 2.2060 0.6891 0.9170 9135TIP3 OH298303 10.709 11.521 14.242 0.4242 -0.3396 -0.1848 9135TIP3 H198304 10.647 11.562 14.182 0.4938 -0.0010 -0.0312 9135TIP3 H298305 10.793 11.525 14.196 0.6582 0.7477 0.2882 9136TIP3 OH298306 6.719 7.878 9.473 0.2159 0.1788 0.4193 9136TIP3 H198307 6.795 7.840 9.518 0.1331 -3.2934 -1.9302 9136TIP3 H298308 6.720 7.970 9.497 4.2247 -0.0375 1.8151 9137TIP3 OH298309 8.662 8.612 2.894 -0.1867 0.0793 0.7081 9137TIP3 H198310 8.589 8.626 2.834 0.4387 0.0641 -0.0681 9137TIP3 H298311 8.620 8.590 2.978 -1.1464 3.0548 1.1184 9138TIP3 OH298312 12.047 6.677 2.431 0.1205 0.1340 0.5966 9138TIP3 H198313 12.074 6.599 2.479 -0.0940 -0.5506 -0.3510 9138TIP3 H298314 12.012 6.736 2.497 1.4347 -0.0614 1.4918 9139TIP3 OH298315 0.682 7.635 13.436 0.0573 -0.2220 0.8781 9139TIP3 H198316 0.686 7.564 13.371 1.3104 -0.0908 0.7868 9139TIP3 H298317 0.640 7.595 13.512 -0.3951 -0.6986 0.3885 9140TIP3 OH298318 0.447 0.123 15.117 -0.4249 0.1248 -0.1177 9140TIP3 H198319 0.459 0.103 15.024 1.5934 2.4120 -0.4461 9140TIP3 H298320 0.517 0.074 15.161 -2.0674 -1.8886 0.4483 9141TIP3 OH298321 2.635 10.853 10.468 -0.2603 0.0678 -0.2407 9141TIP3 H198322 2.721 10.871 10.432 0.5190 -1.9396 0.4501 9141TIP3 H298323 2.574 10.868 10.395 0.5734 1.9950 -0.5897 9142TIP3 OH298324 9.304 3.079 0.632 0.3542 -0.0196 0.1188 9142TIP3 H198325 9.383 3.113 0.674 0.6737 -0.4315 -0.1461 9142TIP3 H298326 9.314 2.984 0.635 -0.1074 -0.0748 0.0336 9143TIP3 OH298327 11.088 9.957 1.096 -0.0257 -0.7868 0.2997 9143TIP3 H198328 11.141 9.878 1.102 1.8800 0.4726 1.1706 9143TIP3 H298329 11.083 9.977 1.003 1.6558 -0.5789 0.2308 9144TIP3 OH298330 1.731 7.290 5.390 -0.0526 0.1002 0.2122 9144TIP3 H198331 1.728 7.324 5.479 -2.0014 1.2061 -0.2045 9144TIP3 H298332 1.730 7.368 5.335 -0.2686 -0.5762 -0.7692 9145TIP3 OH298333 1.856 6.876 0.398 -0.2023 0.2648 0.1913 9145TIP3 H198334 1.884 6.796 0.354 1.2310 0.3275 0.9344 9145TIP3 H298335 1.896 6.946 0.348 -0.9608 0.5009 -0.0990 9146TIP3 OH298336 3.097 0.857 10.043 -0.1400 0.2740 0.0900 9146TIP3 H198337 3.133 0.769 10.054 1.2656 0.9477 1.2620 9146TIP3 H298338 3.021 0.845 9.987 0.3845 -1.5995 -0.2947 9147TIP3 OH298339 10.517 9.386 3.356 -0.0524 0.0094 -0.2240 9147TIP3 H198340 10.602 9.362 3.392 -0.5724 0.7905 1.6425 9147TIP3 H298341 10.468 9.304 3.351 0.7640 -0.4383 -1.2874 9148TIP3 OH298342 2.724 2.107 2.049 -0.4469 -0.7575 -0.3827 9148TIP3 H198343 2.667 2.117 2.124 0.4165 1.9869 0.0290 9148TIP3 H298344 2.671 2.134 1.974 -0.2014 0.2746 -0.2033 9149TIP3 OH298345 9.012 3.613 14.312 -0.3472 -0.0123 0.1328 9149TIP3 H198346 9.062 3.666 14.249 2.5869 -2.0749 0.5187 9149TIP3 H298347 9.070 3.605 14.388 -1.7864 -1.5882 1.1461 9150TIP3 OH298348 8.926 6.931 13.814 -0.2853 0.1477 0.2349 9150TIP3 H198349 8.893 7.005 13.865 -0.1472 -0.0309 0.5848 9150TIP3 H298350 8.948 6.969 13.729 0.5894 0.6771 0.6806 9151TIP3 OH298351 11.105 4.176 14.608 -0.7299 0.1152 -0.2006 9151TIP3 H198352 11.199 4.156 14.613 -0.7030 0.3682 0.3823 9151TIP3 H298353 11.062 4.096 14.638 -0.7075 -0.0364 -0.5641 9152TIP3 OH298354 0.452 7.944 12.990 -0.6231 -0.1289 0.1505 9152TIP3 H198355 0.424 7.890 12.916 -0.9982 -0.1378 0.2953 9152TIP3 H298356 0.378 8.002 13.007 -0.6957 -0.3870 0.7587 9153TIP3 OH298357 10.570 4.700 13.495 0.1546 0.6791 0.0536 9153TIP3 H198358 10.643 4.658 13.541 0.0431 0.6864 0.2358 9153TIP3 H298359 10.498 4.637 13.502 -0.1814 1.1369 0.8101 9154TIP3 OH298360 1.314 10.880 2.833 0.6747 0.6458 -0.3385 9154TIP3 H198361 1.276 10.861 2.919 -0.9410 -0.7937 -1.3081 9154TIP3 H298362 1.408 10.880 2.848 0.4229 0.5373 1.4594 9155TIP3 OH298363 12.021 7.128 1.971 0.6251 0.6673 0.1241 9155TIP3 H198364 12.024 7.123 1.875 -2.0666 1.3280 -0.0804 9155TIP3 H298365 11.940 7.082 1.995 -0.6712 3.5167 1.7229 9156TIP3 OH298366 9.692 3.128 10.938 -0.2359 0.5538 0.3334 9156TIP3 H198367 9.773 3.175 10.915 -0.9366 0.8502 -1.7465 9156TIP3 H298368 9.676 3.070 10.863 -1.8051 0.2949 0.8402 9157TIP3 OH298369 10.916 2.884 5.744 -0.3498 0.3204 0.4182 9157TIP3 H198370 10.960 2.967 5.762 -0.8448 0.6967 -0.0602 9157TIP3 H298371 10.842 2.908 5.688 -1.5985 -0.2004 1.7897 9158TIP3 OH298372 10.184 1.720 4.823 0.0049 0.3214 0.3513 9158TIP3 H198373 10.273 1.695 4.851 0.0656 1.6845 1.5120 9158TIP3 H298374 10.197 1.772 4.744 0.3938 1.5190 1.1612 9159TIP3 OH298375 6.665 6.518 0.859 0.3096 0.6892 -0.3646 9159TIP3 H198376 6.647 6.460 0.933 3.1971 1.3488 1.0149 9159TIP3 H298377 6.679 6.459 0.785 -0.2888 -0.1361 0.1656 9160TIP3 OH298378 8.140 3.406 1.104 0.3068 -0.6786 0.7287 9160TIP3 H198379 8.061 3.369 1.145 0.1997 -0.6788 0.5219 9160TIP3 H298380 8.194 3.434 1.178 -0.9915 1.6418 0.9061 9161TIP3 OH298381 4.434 0.548 11.181 0.0232 0.2313 0.2485 9161TIP3 H198382 4.373 0.506 11.242 -0.4847 0.5756 -0.0108 9161TIP3 H298383 4.379 0.608 11.131 0.5601 0.4548 -0.0773 9162TIP3 OH298384 3.902 0.911 13.573 -0.3380 0.1281 0.3199 9162TIP3 H198385 3.808 0.896 13.583 -0.8041 0.3556 -2.7518 9162TIP3 H298386 3.922 0.878 13.485 2.1962 1.2732 0.3998 9163TIP3 OH298387 1.224 7.197 1.360 0.0261 -0.1142 0.2138 9163TIP3 H198388 1.157 7.238 1.415 0.0888 0.4204 -0.1117 9163TIP3 H298389 1.298 7.185 1.419 -0.6115 -1.4276 0.7892 9164TIP3 OH298390 3.764 8.032 11.009 0.5299 -0.1109 -0.2428 9164TIP3 H198391 3.814 7.971 11.063 0.7457 -0.6228 -0.9899 9164TIP3 H298392 3.673 8.015 11.031 0.6726 2.1250 2.5044 9165TIP3 OH298393 5.519 10.063 11.418 -0.2642 0.3515 0.2317 9165TIP3 H198394 5.504 10.050 11.324 -2.2422 0.1091 0.5283 9165TIP3 H298395 5.459 10.133 11.443 0.5963 0.7588 1.2382 9166TIP3 OH298396 7.683 9.138 13.593 0.4821 0.0501 0.3316 9166TIP3 H198397 7.757 9.120 13.536 1.1822 3.9176 -0.2555 9166TIP3 H298398 7.720 9.144 13.680 0.6402 0.6422 0.2281 9167TIP3 OH298399 9.648 8.616 2.999 0.4031 -0.2912 0.3508 9167TIP3 H198400 9.590 8.577 3.065 -1.4474 -0.1290 -1.0918 9167TIP3 H298401 9.610 8.702 2.983 1.4182 0.0580 -0.2292 9168TIP3 OH298402 3.625 4.587 1.874 0.0135 -0.2673 0.3342 9168TIP3 H198403 3.694 4.596 1.809 -0.7545 0.9872 -0.3341 9168TIP3 H298404 3.644 4.503 1.917 0.7450 -0.9472 -1.2395 9169TIP3 OH298405 10.504 10.107 13.556 -0.0355 0.0584 -0.2691 9169TIP3 H198406 10.576 10.043 13.547 0.3660 0.3780 0.5604 9169TIP3 H298407 10.545 10.182 13.599 -0.9336 0.1321 0.4736 9170TIP3 OH298408 11.226 4.423 11.403 -0.0973 -0.0930 0.0102 9170TIP3 H198409 11.223 4.390 11.313 0.1577 -1.2761 0.4182 9170TIP3 H298410 11.135 4.446 11.423 -0.0849 0.5875 -0.6888 9171TIP3 OH298411 5.815 3.198 12.275 -0.3031 0.2789 0.2119 9171TIP3 H198412 5.816 3.188 12.370 -0.7059 0.2304 0.2169 9171TIP3 H298413 5.839 3.289 12.260 1.5711 -0.1717 0.2637 9172TIP3 OH298414 5.290 10.808 14.702 0.0876 0.0221 -0.1171 9172TIP3 H198415 5.222 10.746 14.676 0.2123 -0.1733 0.0187 9172TIP3 H298416 5.347 10.758 14.761 -0.5367 0.6203 1.0273 9173TIP3 OH298417 3.922 8.841 5.167 -0.7212 0.1865 -0.3254 9173TIP3 H198418 3.938 8.874 5.256 1.7109 0.2771 -0.7322 9173TIP3 H298419 3.953 8.751 5.169 -1.7245 -0.1701 -0.7946 9174TIP3 OH298420 3.547 5.790 9.674 0.0680 -0.2340 0.0937 9174TIP3 H198421 3.600 5.740 9.736 1.0429 -0.9395 -1.2607 9174TIP3 H298422 3.584 5.879 9.677 1.5564 -0.7923 -1.0578 9175TIP3 OH298423 0.799 0.196 11.716 -0.3171 0.0444 -0.1228 9175TIP3 H198424 0.777 0.144 11.639 -0.2996 0.6531 -0.5505 9175TIP3 H298425 0.813 0.285 11.682 1.0211 0.0584 0.3875 9176TIP3 OH298426 1.296 1.080 14.397 0.0846 0.3655 -0.1840 9176TIP3 H198427 1.331 0.994 14.421 1.5598 0.3651 -2.0698 9176TIP3 H298428 1.342 1.142 14.455 -0.0803 -0.0127 0.3562 9177TIP3 OH298429 10.659 9.215 15.413 -0.0808 1.1787 0.1110 9177TIP3 H198430 10.730 9.153 15.396 -1.3473 -0.0422 -0.8720 9177TIP3 H298431 10.627 9.191 0.039 0.0093 1.0407 0.1066 9178TIP3 OH298432 6.766 7.613 11.443 -0.0906 0.1818 0.4517 9178TIP3 H198433 6.682 7.573 11.464 -0.8953 1.4325 -0.2645 9178TIP3 H298434 6.746 7.707 11.432 1.1828 0.3401 -0.7932 9179TIP3 OH298435 11.656 4.973 3.270 -0.1166 -0.4113 -0.1005 9179TIP3 H198436 11.672 5.057 3.227 -0.0808 -0.1303 0.4470 9179TIP3 H298437 11.656 4.909 3.199 0.9708 -0.0976 -0.3956 9180TIP3 OH298438 7.277 2.530 1.391 0.1440 -0.0319 -0.0652 9180TIP3 H198439 7.356 2.553 1.441 -0.2677 2.4155 -0.3922 9180TIP3 H298440 7.207 2.531 1.456 -0.1307 1.4582 -0.3457 9181TIP3 OH298441 6.851 3.450 11.214 0.3952 -0.1871 -0.2549 9181TIP3 H198442 6.847 3.510 11.140 -2.6936 -0.5258 -0.4846 9181TIP3 H298443 6.869 3.365 11.174 -2.2157 -0.5422 -0.8434 9182TIP3 OH298444 0.809 9.962 3.487 -0.2493 -0.1720 -0.5300 9182TIP3 H198445 0.854 9.979 3.570 1.3055 0.2750 -1.4175 9182TIP3 H298446 0.734 10.021 3.488 -0.1248 -0.0087 0.4609 9183TIP3 OH298447 4.183 1.174 10.968 -0.7760 0.1068 0.0256 9183TIP3 H198448 4.096 1.157 11.004 -1.1516 -0.9057 -1.2531 9183TIP3 H298449 4.179 1.139 10.878 0.5975 1.0606 -0.4475 9184TIP3 OH298450 7.993 5.263 2.227 -0.1283 0.5534 0.5714 9184TIP3 H198451 8.089 5.268 2.224 -0.1432 0.4188 -0.2086 9184TIP3 H298452 7.974 5.170 2.215 -0.2840 0.1383 3.3440 9185TIP3 OH298453 4.492 9.510 3.870 0.0668 0.2587 -0.0427 9185TIP3 H198454 4.408 9.536 3.907 0.2557 0.1848 0.4355 9185TIP3 H298455 4.470 9.441 3.807 -0.6391 2.4917 -2.4571 9186TIP3 OH298456 2.631 5.787 11.024 -0.1016 -0.1513 0.2883 9186TIP3 H198457 2.630 5.882 11.038 -0.0879 -0.2374 0.8979 9186TIP3 H298458 2.540 5.760 11.035 0.1106 -0.3992 1.5161 9187TIP3 OH298459 10.273 9.535 13.099 -0.5990 -0.2861 0.7253 9187TIP3 H198460 10.357 9.570 13.128 -1.0688 0.8592 0.7698 9187TIP3 H298461 10.233 9.499 13.178 -0.8800 0.7343 1.0653 9188TIP3 OH298462 5.868 4.950 2.080 0.2561 -0.0265 0.4009 9188TIP3 H198463 5.861 4.884 2.150 3.9064 -0.9893 0.0582 9188TIP3 H298464 5.931 5.013 2.113 -0.1732 1.1402 -0.9107 9189TIP3 OH298465 0.765 8.933 12.299 -0.3018 0.2038 -0.1767 9189TIP3 H198466 0.834 8.876 12.335 -1.1756 -2.1328 -1.9928 9189TIP3 H298467 0.807 8.977 12.225 -0.3999 -0.1690 -0.4509 9190TIP3 OH298468 3.527 1.187 2.077 -0.4479 0.3068 0.0864 9190TIP3 H198469 3.441 1.156 2.105 -0.3878 0.2670 0.2322 9190TIP3 H298470 3.522 1.191 1.982 -0.4618 -0.1360 0.0660 9191TIP3 OH298471 0.551 7.081 13.539 -0.1653 -0.6772 -0.6154 9191TIP3 H198472 0.594 7.105 13.621 2.7942 2.4226 -2.7884 9191TIP3 H298473 0.498 7.157 13.516 -0.9532 -1.4927 -1.5920 9192TIP3 OH298474 5.710 11.624 10.536 -0.2745 0.0807 -0.1210 9192TIP3 H198475 5.737 11.648 10.447 -0.9174 -3.3122 -1.3789 9192TIP3 H298476 5.616 11.604 10.528 -0.6473 0.8984 1.6506 9193TIP3 OH298477 1.969 11.180 12.054 -0.2518 0.3838 -0.1608 9193TIP3 H198478 1.912 11.129 12.112 2.0159 -2.5599 -0.2662 9193TIP3 H298479 1.942 11.154 11.965 -0.6926 1.3295 -0.3160 9194TIP3 OH298480 10.415 6.708 4.861 -0.1762 0.4406 0.6275 9194TIP3 H198481 10.429 6.701 4.767 0.1983 0.8796 0.6437 9194TIP3 H298482 10.377 6.624 4.886 1.7936 -0.5574 0.4585 9195TIP3 OH298483 11.026 4.674 11.707 0.5569 -0.1272 0.4751 9195TIP3 H198484 10.936 4.685 11.736 0.4209 -0.0075 0.0249 9195TIP3 H298485 11.020 4.611 11.635 0.4014 2.1790 -1.6591 9196TIP3 OH298486 3.407 7.936 0.170 -0.0562 -0.5157 -0.6864 9196TIP3 H198487 3.430 7.887 0.249 0.7937 1.1459 0.1421 9196TIP3 H298488 3.368 7.870 0.112 -1.0583 -1.7079 1.2337 9197TIP3 OH298489 7.245 7.445 10.837 -0.5196 0.3469 -0.0208 9197TIP3 H198490 7.276 7.359 10.866 -1.3680 -0.6400 -1.8528 9197TIP3 H298491 7.177 7.468 10.900 1.0244 0.6188 1.6107 9198TIP3 OH298492 0.108 3.142 15.171 0.5360 -0.4250 0.2992 9198TIP3 H198493 0.021 3.127 15.135 0.6465 -0.3294 -0.0073 9198TIP3 H298494 0.128 3.062 15.220 -1.1958 0.8461 3.4105 9199TIP3 OH298495 6.778 5.624 5.072 -0.2246 -0.4755 0.2729 9199TIP3 H198496 6.751 5.600 5.160 -1.2454 0.4535 0.2335 9199TIP3 H298497 6.782 5.541 5.024 -1.2880 -0.8159 0.7668 9200TIP3 OH298498 3.326 1.050 2.154 0.5385 -0.0162 0.0462 9200TIP3 H198499 3.301 1.065 2.245 0.4494 0.4028 -0.0450 9200TIP3 H298500 3.245 1.062 2.104 0.6420 0.0164 -0.1154 9201TIP3 OH298501 7.085 9.023 13.510 0.3812 0.5280 -0.1046 9201TIP3 H198502 6.992 9.027 13.529 0.4253 1.1809 -0.0033 9201TIP3 H298503 7.104 9.104 13.462 0.8804 0.3726 -0.1821 9202TIP3 OH298504 10.399 12.117 10.477 0.5603 -0.1079 0.2191 9202TIP3 H198505 10.322 12.065 10.453 1.0980 -0.0114 -1.9151 9202TIP3 H298506 10.379 0.081 10.443 1.3818 0.0462 0.1284 9203TIP3 OH298507 9.778 3.783 4.470 0.4255 0.4470 0.1914 9203TIP3 H198508 9.728 3.701 4.465 1.6787 -0.6544 3.3004 9203TIP3 H298509 9.745 3.826 4.548 1.3666 1.8201 -0.1373 9204TIP3 OH298510 8.441 1.733 2.892 0.1302 -0.4413 -0.2564 9204TIP3 H198511 8.419 1.823 2.915 -0.6852 -1.3359 3.1073 9204TIP3 H298512 8.537 1.730 2.898 0.0573 -0.1791 1.5820 9205TIP3 OH298513 2.830 11.799 14.614 -0.2465 0.1335 -0.4819 9205TIP3 H198514 2.787 11.844 14.687 0.2405 -0.2183 0.0416 9205TIP3 H298515 2.826 11.706 14.638 1.6631 0.1490 0.0982 9206TIP3 OH298516 9.692 9.669 11.778 0.5950 0.0242 0.2271 9206TIP3 H198517 9.776 9.712 11.798 0.2943 -0.0838 1.8317 9206TIP3 H298518 9.711 9.575 11.785 0.7064 -0.0799 -1.0662 9207TIP3 OH298519 5.087 0.403 4.057 0.1306 0.3184 0.0769 9207TIP3 H198520 5.101 0.456 3.979 -0.1698 1.4536 0.7735 9207TIP3 H298521 5.067 0.466 4.126 -2.2621 -0.7828 0.5018 9208TIP3 OH298522 4.916 2.519 2.705 -0.2069 -0.1663 -0.0906 9208TIP3 H198523 4.840 2.461 2.698 -2.0817 2.2033 -0.3648 9208TIP3 H298524 4.948 2.505 2.794 -1.8642 -0.1998 0.5375 9209TIP3 OH298525 0.206 4.815 9.968 0.6994 -0.1643 -0.1265 9209TIP3 H198526 0.292 4.777 9.986 0.8650 1.5649 3.7282 9209TIP3 H298527 0.223 4.909 9.965 -0.9958 0.1734 0.2869 9210TIP3 OH298528 9.683 11.368 4.069 -0.0006 0.2483 -0.1866 9210TIP3 H198529 9.670 11.324 3.985 0.5437 -0.4019 0.0556 9210TIP3 H298530 9.750 11.434 4.052 0.0853 0.1398 -0.2721 9211TIP3 OH298531 5.659 6.234 0.476 -0.0553 -0.2100 -0.0987 9211TIP3 H198532 5.616 6.318 0.496 -0.3617 0.1391 -2.0727 9211TIP3 H298533 5.742 6.258 0.437 -0.5711 -0.7874 -1.6033 9212TIP3 OH298534 11.948 1.033 5.845 -0.1258 -0.1743 0.2748 9212TIP3 H198535 11.940 1.007 5.937 2.1946 -0.3199 0.4934 9212TIP3 H298536 12.008 0.970 5.807 -0.6671 0.1837 -1.2491 9213TIP3 OH298537 7.685 11.595 2.076 0.0301 0.1248 -0.0718 9213TIP3 H198538 7.601 11.554 2.100 -1.0187 1.1056 -1.8608 9213TIP3 H298539 7.697 11.664 2.142 -0.2863 -0.3730 0.5220 9214TIP3 OH298540 0.957 11.168 12.551 0.1397 -0.1572 0.1089 9214TIP3 H198541 0.870 11.142 12.522 0.1516 -0.7928 0.6064 9214TIP3 H298542 0.950 11.261 12.571 -0.9577 -0.5963 2.0268 9215TIP3 OH298543 0.086 1.665 9.544 -0.3849 -0.3349 0.2733 9215TIP3 H198544 0.081 1.573 9.516 -1.6964 -0.1797 -0.0606 9215TIP3 H298545 0.004 1.679 9.592 0.4767 0.2535 1.6112 9216TIP3 OH298546 10.757 3.565 0.807 -0.1141 0.3548 -0.3840 9216TIP3 H198547 10.772 3.640 0.864 -1.9393 -0.1378 0.8685 9216TIP3 H298548 10.670 3.533 0.833 0.4614 -1.9717 -1.1092 9217TIP3 OH298549 2.818 8.257 4.289 -0.7553 0.2802 -0.1912 9217TIP3 H198550 2.781 8.171 4.270 0.1875 -0.6888 2.0955 9217TIP3 H298551 2.850 8.289 4.204 0.0033 -2.1805 -0.8941 9218TIP3 OH298552 11.869 4.322 11.356 0.2168 -0.2442 0.2292 9218TIP3 H198553 11.852 4.231 11.379 -1.6004 0.1232 0.4736 9218TIP3 H298554 11.891 4.320 11.263 -2.0438 -0.7312 -0.3407 9219TIP3 OH298555 4.412 7.541 13.419 -0.1316 0.0744 0.1060 9219TIP3 H198556 4.331 7.565 13.373 -0.6647 -2.2908 -0.3293 9219TIP3 H298557 4.399 7.574 13.508 -0.6421 1.5870 -0.5044 9220TIP3 OH298558 0.280 5.262 12.716 0.0280 -0.4479 0.3174 9220TIP3 H198559 0.192 5.227 12.705 -0.1610 -0.0550 0.5898 9220TIP3 H298560 0.286 5.333 12.652 -0.5207 0.7876 1.5841 9221TIP3 OH298561 3.601 10.807 2.258 0.1533 0.4129 -0.1506 9221TIP3 H198562 3.663 10.814 2.186 -0.7906 0.4235 -0.9787 9221TIP3 H298563 3.635 10.736 2.312 1.5752 1.2585 0.1126 9222TIP3 OH298564 7.436 1.611 14.652 -0.0503 0.1178 -0.3507 9222TIP3 H198565 7.459 1.701 14.630 0.4118 -0.1277 -0.8895 9222TIP3 H298566 7.344 1.616 14.680 -0.4600 0.5516 -1.6924 9223TIP3 OH298567 1.593 12.102 12.415 0.1453 -0.2670 -0.2941 9223TIP3 H198568 1.557 12.120 12.328 -0.6170 2.3296 0.4461 9223TIP3 H298569 1.516 12.097 12.472 0.6641 -1.3320 0.3271 9224TIP3 OH298570 3.130 8.005 3.654 0.3596 -0.3876 -0.1615 9224TIP3 H198571 3.165 7.936 3.710 -0.5339 -0.3486 0.4666 9224TIP3 H298572 3.062 8.047 3.707 1.8000 1.8940 -0.0223 9225TIP3 OH298573 3.390 0.407 14.788 -0.0916 -1.2580 0.2579 9225TIP3 H198574 3.347 0.356 14.719 0.9449 -1.6149 -0.1377 9225TIP3 H298575 3.394 0.346 14.863 -2.7153 -0.3493 1.2493 9226TIP3 OH298576 10.052 5.083 0.905 -0.2070 0.2590 -0.2037 9226TIP3 H198577 10.046 5.148 0.835 0.7414 -0.6184 -1.1401 9226TIP3 H298578 9.971 5.031 0.896 -1.2196 1.5767 0.8772 9227TIP3 OH298579 4.931 2.568 1.369 0.5943 -0.0574 -0.6173 9227TIP3 H198580 4.940 2.662 1.353 -0.9119 0.0707 -0.8570 9227TIP3 H298581 4.842 2.558 1.404 0.9360 -1.3303 -0.0569 9228TIP3 OH298582 11.507 4.538 13.055 0.2364 0.4934 0.4459 9228TIP3 H198583 11.537 4.582 12.975 -0.9903 2.3748 0.9474 9228TIP3 H298584 11.580 4.549 13.117 0.2031 1.2840 0.3582 9229TIP3 OH298585 9.898 8.650 3.551 0.5858 -0.0028 0.6316 9229TIP3 H198586 9.921 8.691 3.468 0.2231 0.4821 0.7654 9229TIP3 H298587 9.819 8.600 3.532 0.8914 -0.4546 0.5262 9230TIP3 OH298588 0.602 11.614 11.496 -0.5115 0.1466 0.2093 9230TIP3 H198589 0.584 11.650 11.409 1.0103 -0.3295 -0.3270 9230TIP3 H298590 0.616 11.691 11.551 0.6550 0.4347 -0.4664 9231TIP3 OH298591 3.166 8.933 0.472 -0.5411 -0.6079 -0.0195 9231TIP3 H198592 3.231 8.902 0.535 0.3474 -0.1130 -0.6620 9231TIP3 H298593 3.175 8.874 0.397 -1.2618 -0.9057 0.1229 9232TIP3 OH298594 9.010 9.580 0.184 0.6559 0.7206 0.0366 9232TIP3 H198595 8.921 9.601 0.211 0.7054 -0.1335 0.9214 9232TIP3 H298596 9.011 9.594 0.090 -1.4686 -2.5818 -0.6439 9233TIP3 OH298597 2.352 2.980 11.612 -0.2356 0.1102 -0.5201 9233TIP3 H198598 2.266 3.011 11.584 -0.6727 -0.7645 -0.1573 9233TIP3 H298599 2.341 2.959 11.704 0.6996 1.1678 -0.1474 9234TIP3 OH298600 5.392 2.426 10.900 0.0222 -0.2712 0.6762 9234TIP3 H198601 5.471 2.412 10.952 -0.0622 0.1788 0.9320 9234TIP3 H298602 5.354 2.506 10.936 -0.1046 -0.0250 -0.0087 9235TIP3 OH298603 10.266 0.231 0.257 -0.1728 0.4808 -0.6277 9235TIP3 H198604 10.243 0.179 0.179 0.6016 2.7385 -2.4886 9235TIP3 H298605 10.202 0.301 0.259 0.3751 0.9715 0.2569 9236TIP3 OH298606 6.119 2.712 10.647 0.4433 -0.1748 -0.3392 9236TIP3 H198607 6.074 2.727 10.730 -0.2038 -1.7501 -0.3742 9236TIP3 H298608 6.052 2.678 10.588 1.4111 -1.6409 -0.6830 9237TIP3 OH298609 8.111 3.103 4.107 0.0421 -0.1124 0.3472 9237TIP3 H198610 8.082 3.025 4.060 -1.6961 1.0376 -0.5957 9237TIP3 H298611 8.072 3.176 4.059 1.9982 1.4014 0.9029 9238TIP3 OH298612 6.572 5.341 11.106 0.3594 -0.1475 -0.8328 9238TIP3 H198613 6.544 5.391 11.029 -0.7195 -1.3075 -1.2244 9238TIP3 H298614 6.491 5.315 11.150 0.9649 1.6975 1.5536 9239TIP3 OH298615 9.962 9.583 1.032 -0.6487 0.3086 -0.6278 9239TIP3 H198616 9.883 9.629 1.003 -0.1786 0.5922 -1.4707 9239TIP3 H298617 10.033 9.619 0.979 -0.3544 -1.8292 -1.8137 9240TIP3 OH298618 9.249 0.006 13.091 -0.2170 0.3046 -0.5349 9240TIP3 H198619 9.308 0.059 13.037 -0.3401 -1.4273 -2.5081 9240TIP3 H298620 9.169 0.058 13.097 -0.2671 0.5155 -2.2660 9241TIP3 OH298621 8.783 4.913 15.343 -0.1595 -0.0216 -0.2343 9241TIP3 H198622 8.751 4.828 15.312 0.6076 -1.8244 3.3694 9241TIP3 H298623 8.878 4.902 15.347 -0.1260 0.6103 1.1840 9242TIP3 OH298624 3.212 8.732 1.982 -0.0245 0.1498 -0.4075 9242TIP3 H198625 3.292 8.772 2.015 -0.1446 -0.6678 0.9631 9242TIP3 H298626 3.190 8.783 1.904 0.7528 1.6405 0.2926 9243TIP3 OH298627 4.250 12.088 10.762 0.1699 -0.2047 0.1770 9243TIP3 H198628 4.165 12.047 10.750 0.5577 -1.0365 0.2144 9243TIP3 H298629 4.232 0.041 10.816 -0.1759 -1.9673 2.7291 9244TIP3 OH298630 4.918 8.049 4.829 0.2381 -0.1453 0.2263 9244TIP3 H198631 4.881 7.961 4.822 1.2969 -1.0316 3.8283 9244TIP3 H298632 4.877 8.087 4.906 1.3815 1.6928 0.0008 9245TIP3 OH298633 7.401 4.086 10.172 0.0779 -0.1030 0.0666 9245TIP3 H198634 7.375 4.008 10.124 0.8461 -0.6670 0.5348 9245TIP3 H298635 7.456 4.052 10.243 -0.2329 0.7925 0.7486 9246TIP3 OH298636 7.048 1.216 9.643 -0.2940 -0.1088 0.6837 9246TIP3 H198637 6.963 1.181 9.670 -1.4916 1.6626 -0.5103 9246TIP3 H298638 7.068 1.283 9.708 0.3377 -0.7319 1.1288 9247TIP3 OH298639 6.661 9.498 1.654 0.6296 0.0740 -0.3672 9247TIP3 H198640 6.693 9.414 1.620 0.5825 0.6293 -1.8673 9247TIP3 H298641 6.737 9.536 1.697 1.4822 0.4762 -2.1323 9248TIP3 OH298642 1.681 2.442 1.231 0.2856 -0.0385 -0.1087 9248TIP3 H198643 1.748 2.375 1.218 -0.3135 -0.7129 0.1733 9248TIP3 H298644 1.641 2.452 1.144 -0.8291 -1.3863 0.2164 9249TIP3 OH298645 7.414 0.972 3.915 0.3273 -0.1311 0.1189 9249TIP3 H198646 7.453 1.059 3.910 -1.9959 0.9693 0.2588 9249TIP3 H298647 7.329 0.981 3.872 -1.6086 -1.3284 3.3397 9250TIP3 OH298648 11.984 7.661 12.543 0.1472 0.0407 0.1421 9250TIP3 H198649 11.912 7.724 12.540 0.4110 0.4353 1.4404 9250TIP3 H298650 11.943 7.577 12.521 -1.2299 -0.1365 2.8469 9251TIP3 OH298651 11.898 0.901 4.156 0.4375 0.1497 0.0467 9251TIP3 H198652 11.929 0.961 4.088 0.8751 -0.8536 -0.6587 9251TIP3 H298653 11.940 0.933 4.236 0.0582 1.2396 -0.1694 9252TIP3 OH298654 7.902 10.497 4.492 -0.0200 0.4249 -0.8875 9252TIP3 H198655 7.847 10.520 4.417 -0.4519 0.1063 -0.6712 9252TIP3 H298656 7.891 10.402 4.502 -0.5928 0.5732 0.0588 9253TIP3 OH298657 9.912 8.868 5.817 0.0238 0.1378 -0.0576 9253TIP3 H198658 9.829 8.916 5.823 -1.1971 -1.7359 -1.1040 9253TIP3 H298659 9.894 8.783 5.856 2.1898 0.4947 1.9210 9254TIP3 OH298660 4.086 9.504 10.405 -0.2032 -0.1065 -0.2280 9254TIP3 H198661 4.056 9.571 10.344 1.5626 1.4827 0.5526 9254TIP3 H298662 4.038 9.522 10.486 1.7566 1.6506 0.6359 9255TIP3 OH298663 0.434 2.325 2.141 0.1328 0.1360 0.6295 9255TIP3 H198664 0.340 2.328 2.125 0.2253 1.4979 0.1956 9255TIP3 H298665 0.455 2.232 2.147 -0.7330 -0.3302 -2.2901 9256TIP3 OH298666 5.562 6.191 10.899 -0.3964 0.2353 0.3800 9256TIP3 H198667 5.524 6.269 10.939 -0.2298 0.4531 0.1128 9256TIP3 H298668 5.615 6.224 10.826 -0.9049 -0.1779 -0.1826 9257TIP3 OH298669 5.428 3.984 1.661 -0.4266 0.1209 -0.2745 9257TIP3 H198670 5.480 3.909 1.689 -0.6939 -0.2216 -0.6855 9257TIP3 H298671 5.356 3.988 1.724 -0.1365 0.3464 0.0499 9258TIP3 OH298672 6.426 1.375 10.634 -0.6073 -0.0342 0.0971 9258TIP3 H198673 6.463 1.380 10.722 0.1967 -1.4882 -0.1232 9258TIP3 H298674 6.498 1.401 10.576 -1.3598 1.6522 -0.1090 9259TIP3 OH298675 0.528 6.931 4.604 0.2029 -0.3282 -0.0772 9259TIP3 H198676 0.493 7.015 4.634 0.9373 -0.1426 0.2649 9259TIP3 H298677 0.451 6.875 4.596 0.0083 -0.5499 2.6779 9260TIP3 OH298678 5.487 0.167 14.665 -0.7306 0.4186 -0.2214 9260TIP3 H198679 5.563 0.197 14.715 -0.8492 -0.5219 0.5625 9260TIP3 H298680 5.416 0.163 14.729 -0.2969 -3.2781 0.2757 9261TIP3 OH298681 3.672 11.644 11.000 0.6132 0.3443 0.7611 9261TIP3 H198682 3.591 11.606 11.033 1.6333 -0.9761 1.8426 9261TIP3 H298683 3.660 11.648 10.905 -0.0482 -1.4682 0.7445 9262TIP3 OH298684 5.947 1.006 13.295 -0.3370 -0.1944 0.6873 9262TIP3 H198685 5.871 0.956 13.269 0.8161 -1.1793 -1.0092 9262TIP3 H298686 5.931 1.030 13.387 -1.9828 -1.6070 0.8050 9263TIP3 OH298687 4.327 7.421 15.037 0.5127 0.1099 -0.1009 9263TIP3 H198688 4.241 7.411 15.077 0.3373 0.7186 -0.3188 9263TIP3 H298689 4.331 7.350 14.972 0.4442 -0.3227 0.3627 9264TIP3 OH298690 4.762 7.325 0.474 -0.1503 0.1706 -0.0260 9264TIP3 H198691 4.722 7.246 0.438 1.5358 -0.5208 -0.4741 9264TIP3 H298692 4.692 7.367 0.524 -1.3983 -0.9875 -0.7488 9265TIP3 OH298693 11.136 0.103 0.839 0.0260 -0.7590 0.0659 9265TIP3 H198694 11.195 0.094 0.765 -0.7996 1.5433 -0.9509 9265TIP3 H298695 11.068 0.038 0.824 0.6903 -1.3766 -0.3340 9266TIP3 OH298696 0.935 4.753 14.310 0.1461 -0.2863 -0.7575 9266TIP3 H198697 0.903 4.690 14.374 -1.2820 0.3284 -0.8316 9266TIP3 H298698 0.997 4.807 14.359 1.5616 -1.8211 -0.7420 9267TIP3 OH298699 0.592 2.556 14.348 -0.0144 -0.0747 -0.0185 9267TIP3 H198700 0.685 2.555 14.328 -0.0378 -1.9633 -0.2244 9267TIP3 H298701 0.551 2.600 14.274 0.4394 -2.1811 -1.6300 9268TIP3 OH298702 5.751 10.496 2.195 0.0695 0.3581 0.1060 9268TIP3 H198703 5.683 10.445 2.239 -0.6143 1.8481 0.8582 9268TIP3 H298704 5.833 10.466 2.236 -0.3933 0.4566 1.1410 9269TIP3 OH298705 2.456 7.996 0.125 0.0048 0.7063 -0.5213 9269TIP3 H198706 2.532 8.045 0.158 0.0276 -0.2007 0.8575 9269TIP3 H298707 2.401 7.982 0.202 -0.4144 -0.6663 -1.0302 9270TIP3 OH298708 0.150 6.747 4.011 0.0829 0.0234 -0.2532 9270TIP3 H198709 0.205 6.824 4.002 0.5093 -0.0541 1.4000 9270TIP3 H298710 0.097 6.763 4.089 -0.3091 -1.0625 -0.2739 9271TIP3 OH298711 7.512 9.196 14.533 0.0596 -0.0277 -0.2851 9271TIP3 H198712 7.571 9.168 14.463 -0.3828 1.2068 -1.2116 9271TIP3 H298713 7.538 9.286 14.551 0.3012 -0.3957 1.3206 9272TIP3 OH298714 4.062 4.326 13.387 0.2888 0.2995 -0.4340 9272TIP3 H198715 4.029 4.337 13.297 2.7008 1.0835 -1.3008 9272TIP3 H298716 4.071 4.232 13.397 -1.8752 0.0653 -0.2367 9273TIP3 OH298717 10.751 1.138 5.482 -0.0620 -0.5381 0.3149 9273TIP3 H198718 10.690 1.184 5.539 0.7172 0.8344 0.0820 9273TIP3 H298719 10.824 1.115 5.539 0.5689 0.5448 -0.0246 9274TIP3 OH298720 0.175 6.265 3.339 -0.2359 -0.5085 -0.2404 9274TIP3 H198721 0.235 6.258 3.414 1.5215 2.5236 -1.2084 9274TIP3 H298722 0.152 6.174 3.319 1.2097 -1.5721 2.3858 9275TIP3 OH298723 9.289 0.041 1.508 0.4720 0.1120 -0.3164 9275TIP3 H198724 9.350 0.101 1.550 0.8501 -1.8946 2.2862 9275TIP3 H298725 9.202 0.074 1.531 0.5613 1.3523 -1.6046 9276TIP3 OH298726 2.257 1.269 5.448 -0.2965 -0.0817 -0.2880 9276TIP3 H198727 2.231 1.210 5.518 -1.2102 0.4467 -0.1565 9276TIP3 H298728 2.272 1.212 5.373 0.1110 -0.5964 0.1783 9277TIP3 OH298729 7.561 5.317 12.789 -0.4924 0.4779 0.2100 9277TIP3 H198730 7.532 5.347 12.703 -0.1064 -0.7376 -0.3675 9277TIP3 H298731 7.509 5.239 12.806 -1.1236 1.1367 1.4569 9278TIP3 OH298732 10.193 5.538 1.417 -0.3057 0.6884 0.2655 9278TIP3 H198733 10.194 5.609 1.352 2.6568 1.6048 1.1830 9278TIP3 H298734 10.179 5.582 1.501 0.8717 0.1493 0.7658 9279TIP3 OH298735 0.958 11.890 12.771 0.2790 -0.7208 -0.3509 9279TIP3 H198736 1.004 11.819 12.815 0.0518 -0.7430 -0.1489 9279TIP3 H298737 0.946 11.957 12.839 3.1130 0.8211 -1.2007 9280TIP3 OH298738 9.997 11.326 2.323 0.1116 -0.2484 -0.1368 9280TIP3 H198739 9.965 11.359 2.239 -0.0709 -1.4324 -0.5505 9280TIP3 H298740 10.092 11.343 2.321 0.2292 -0.9660 -0.9179 9281TIP3 OH298741 0.841 3.010 5.542 0.3467 0.1798 -0.4370 9281TIP3 H198742 0.806 2.979 5.625 -0.5233 0.3100 -0.7456 9281TIP3 H298743 0.775 2.986 5.477 1.9775 -1.8586 -1.4379 9282TIP3 OH298744 6.738 9.124 0.014 0.2772 0.3455 -0.6622 9282TIP3 H198745 6.721 9.180 15.399 1.6017 0.3546 -0.9739 9282TIP3 H298746 6.652 9.087 0.037 -0.1093 0.1896 -2.2702 9283TIP3 OH298747 11.480 4.862 0.851 -0.1605 -0.3041 0.3121 9283TIP3 H198748 11.512 4.772 0.841 -2.0432 -0.9885 -0.0058 9283TIP3 H298749 11.557 4.917 0.841 0.9415 -1.8677 -0.0139 9284TIP3 OH298750 8.993 1.896 14.287 -0.0305 -0.7118 -0.6288 9284TIP3 H198751 8.902 1.928 14.285 0.1302 -0.1979 -0.2469 9284TIP3 H298752 9.018 1.905 14.379 -0.0406 -2.1516 -0.4716 9285TIP3 OH298753 11.573 4.916 13.168 0.2680 -0.3799 0.3182 9285TIP3 H198754 11.570 4.953 13.256 0.2047 -1.2613 0.6976 9285TIP3 H298755 11.640 4.847 13.173 -0.1812 -0.8621 -0.1496 9286TIP3 OH298756 4.127 12.097 11.101 -0.0734 -0.7988 -0.5628 9286TIP3 H198757 4.134 12.023 11.042 0.8905 -1.0582 -0.1415 9286TIP3 H298758 4.105 12.058 11.186 -0.2106 -0.5422 -0.4792 9287TIP3 OH298759 10.064 9.965 5.255 -0.2417 -0.2470 -0.5368 9287TIP3 H198760 10.069 9.981 5.349 -1.7472 1.2566 -0.6622 9287TIP3 H298761 10.072 10.052 5.215 -0.1451 -0.7974 -1.7721 9288TIP3 OH298762 7.455 3.127 11.736 0.2366 -0.1582 -0.4289 9288TIP3 H198763 7.412 3.049 11.771 0.0026 -0.1995 -0.8021 9288TIP3 H298764 7.429 3.129 11.644 -0.7734 1.0424 -0.1406 9289TIP3 OH298765 8.697 1.551 9.936 -0.0358 0.0640 -0.7115 9289TIP3 H198766 8.700 1.646 9.930 -2.1001 0.2842 0.7964 9289TIP3 H298767 8.759 1.529 10.005 -0.5840 0.4701 -0.0779 9290TIP3 OH298768 6.506 4.746 12.125 -0.6227 -0.0116 0.3650 9290TIP3 H198769 6.508 4.705 12.212 -0.7342 1.2403 0.9852 9290TIP3 H298770 6.570 4.817 12.131 -0.2924 -0.2020 -0.7428 9291TIP3 OH298771 2.540 10.557 13.928 -0.4036 -0.7051 -0.3681 9291TIP3 H198772 2.510 10.630 13.982 -1.3053 -1.3106 -0.0159 9291TIP3 H298773 2.473 10.549 13.859 0.3913 -0.3595 -1.1992 9292TIP3 OH298774 11.306 9.864 4.304 0.1087 0.2805 -0.3432 9292TIP3 H198775 11.220 9.892 4.273 -0.2828 -0.7008 -0.1886 9292TIP3 H298776 11.367 9.893 4.236 -0.4355 0.3133 -0.8265 9293TIP3 OH298777 2.041 5.667 4.025 -0.6391 0.3656 -0.3637 9293TIP3 H198778 2.104 5.732 4.056 -0.6130 1.3345 -2.2640 9293TIP3 H298779 1.979 5.717 3.972 -1.2233 -1.0062 -1.0201 9294TIP3 OH298780 9.706 3.496 10.709 0.1260 0.0570 -0.1998 9294TIP3 H198781 9.731 3.578 10.666 -0.9647 0.9744 0.8684 9294TIP3 H298782 9.684 3.520 10.798 -0.9932 -1.2781 -0.0736 9295TIP3 OH298783 10.184 0.429 0.684 -0.3027 0.5440 -0.1015 9295TIP3 H198784 10.204 0.346 0.639 1.9476 0.2480 1.2415 9295TIP3 H298785 10.154 0.402 0.770 -0.9958 1.1316 -0.1544 9296TIP3 OH298786 11.989 2.398 13.241 -0.3991 0.1142 -0.1125 9296TIP3 H198787 11.935 2.322 13.264 0.2547 -0.2052 0.3589 9296TIP3 H298788 12.069 2.388 13.291 0.3687 0.2705 -1.2566 9297TIP3 OH298789 1.940 9.985 13.977 -0.1091 0.0851 -0.9462 9297TIP3 H198790 1.904 9.950 13.895 -2.1628 2.7845 -1.3078 9297TIP3 H298791 1.896 9.935 14.046 -1.9413 0.9154 -1.4634 9298TIP3 OH298792 7.255 7.586 12.908 -0.2023 -0.1089 0.5094 9298TIP3 H198793 7.313 7.589 12.832 1.1684 0.5354 1.5507 9298TIP3 H298794 7.310 7.554 12.979 -1.3175 -0.1605 1.3692 9299TIP3 OH298795 2.292 10.355 10.748 1.1088 -0.0699 0.4157 9299TIP3 H198796 2.217 10.413 10.763 -0.8870 -2.2183 -0.7460 9299TIP3 H298797 2.348 10.369 10.825 -1.3915 0.2485 2.3178 9300TIP3 OH298798 10.192 6.267 9.933 0.2273 -0.2440 0.2642 9300TIP3 H198799 10.282 6.285 9.961 0.0767 -1.1699 1.4001 9300TIP3 H298800 10.156 6.210 10.001 -0.8336 -0.8857 -0.7884 9301TIP3 OH298801 1.340 4.362 13.600 0.5065 -0.3399 -0.0329 9301TIP3 H198802 1.334 4.319 13.515 2.4678 0.0414 -0.4067 9301TIP3 H298803 1.296 4.445 13.589 0.5871 -0.3742 -0.6280 9302TIP3 OH298804 11.536 6.985 2.873 -0.4777 -0.4703 0.6540 9302TIP3 H198805 11.479 6.908 2.872 -0.8483 -0.1959 0.5791 9302TIP3 H298806 11.515 7.031 2.792 0.6378 -0.9369 0.0747 9303TIP3 OH298807 9.129 3.642 14.776 0.1373 -0.2560 0.0377 9303TIP3 H198808 9.138 3.551 14.803 0.9349 -0.1785 0.0474 9303TIP3 H298809 9.040 3.647 14.740 0.8222 -1.5593 -1.9714 9304TIP3 OH298810 1.474 2.824 11.950 -0.4112 -0.2031 -0.3987 9304TIP3 H198811 1.458 2.910 11.988 0.3481 -0.4077 0.4170 9304TIP3 H298812 1.563 2.829 11.915 0.1455 -1.0497 0.8316 9305TIP3 OH298813 4.914 10.214 11.679 0.1792 0.2148 -0.4147 9305TIP3 H198814 4.924 10.303 11.713 -0.2453 -0.0403 0.3870 9305TIP3 H298815 4.998 10.195 11.637 -0.0775 1.3863 -1.5308 9306TIP3 OH298816 7.702 9.770 4.384 -0.5434 0.0497 -0.1120 9306TIP3 H198817 7.710 9.696 4.445 -0.0995 -0.1457 -0.3961 9306TIP3 H298818 7.714 9.848 4.438 1.1672 -0.1585 -0.1419 9307TIP3 OH298819 3.403 2.151 12.259 0.4671 0.2978 -0.0910 9307TIP3 H198820 3.414 2.231 12.209 -0.0293 0.0906 -0.5484 9307TIP3 H298821 3.470 2.155 12.328 1.8563 0.1007 -1.3868 9308TIP3 OH298822 7.035 7.662 10.765 -0.1259 -0.2721 -0.2073 9308TIP3 H198823 6.945 7.683 10.740 -0.1346 -0.9685 -0.7926 9308TIP3 H298824 7.027 7.615 10.848 -0.2527 0.1259 0.0112 9309TIP3 OH298825 9.479 7.719 13.129 0.2521 0.2757 -0.5665 9309TIP3 H198826 9.512 7.683 13.046 -0.4651 -1.4145 -0.1465 9309TIP3 H298827 9.544 7.692 13.194 -0.3674 -0.3993 -0.2233 9310TIP3 OH298828 8.162 0.422 1.184 0.2815 -0.0861 0.0977 9310TIP3 H198829 8.208 0.346 1.147 -0.0073 -0.0128 -0.4300 9310TIP3 H298830 8.154 0.403 1.277 -1.4213 -1.5778 -0.2882 9311TIP3 OH298831 9.154 3.852 10.390 0.1275 -0.0559 -0.4948 9311TIP3 H198832 9.127 3.769 10.350 1.2586 -0.8008 0.2246 9311TIP3 H298833 9.248 3.842 10.403 0.1492 1.0563 0.3004 9312TIP3 OH298834 3.752 5.254 13.073 -0.1079 -0.1521 -0.1519 9312TIP3 H198835 3.678 5.289 13.122 0.1497 2.9903 -1.7283 9312TIP3 H298836 3.721 5.248 12.983 0.5617 -2.2062 -0.3043 9313TIP3 OH298837 2.169 10.257 13.574 -0.1001 -0.0027 -0.0879 9313TIP3 H198838 2.159 10.167 13.543 -2.8252 0.2867 -0.2361 9313TIP3 H298839 2.219 10.300 13.505 0.1636 -1.1000 -0.6080 9314TIP3 OH298840 9.057 2.584 15.359 -0.2517 -0.2168 0.2309 9314TIP3 H198841 9.134 2.552 15.312 -1.0708 -0.9397 -0.6833 9314TIP3 H298842 9.071 2.557 15.450 0.0718 -1.3197 -0.1276 9315TIP3 OH298843 8.060 4.155 4.154 -0.3085 -0.3330 0.1713 9315TIP3 H198844 7.980 4.179 4.202 0.7510 0.9841 1.3750 9315TIP3 H298845 8.082 4.232 4.103 0.3325 -0.5860 0.0533 9316TIP3 OH298846 5.849 1.482 14.810 -0.6126 0.1479 0.7170 9316TIP3 H198847 5.830 1.426 14.885 -0.2442 0.5090 1.0917 9316TIP3 H298848 5.919 1.540 14.841 -1.2500 1.0681 0.4632 9317TIP3 OH298849 0.277 9.814 9.418 -0.2615 -0.0445 0.9481 9317TIP3 H198850 0.248 9.846 9.332 -0.5926 0.6344 1.3081 9317TIP3 H298851 0.198 9.778 9.458 -0.1182 -0.3137 0.9859 9318TIP3 OH298852 7.059 4.770 11.292 -0.1355 0.4084 -0.2670 9318TIP3 H198853 7.015 4.713 11.355 -1.0611 0.2382 -1.0405 9318TIP3 H298854 7.111 4.830 11.345 0.0442 -0.5017 0.5996 9319TIP3 OH298855 5.674 9.279 14.998 0.3831 -0.5593 -0.0836 9319TIP3 H198856 5.746 9.239 15.047 -0.2406 -0.2626 1.1098 9319TIP3 H298857 5.698 9.265 14.906 1.3628 -1.5297 0.2847 9320TIP3 OH298858 6.619 5.321 0.489 -0.0039 0.1659 -0.3589 9320TIP3 H198859 6.700 5.324 0.540 -0.2033 -2.8713 0.3170 9320TIP3 H298860 6.550 5.307 0.553 -0.4249 -2.2692 -1.2384 9321TIP3 OH298861 7.663 2.364 4.027 0.3214 -0.1996 -0.7869 9321TIP3 H198862 7.728 2.336 4.092 -0.4043 -1.4660 -0.5675 9321TIP3 H298863 7.695 2.449 3.997 0.6620 0.4807 1.2709 9322TIP3 OH298864 7.146 10.066 13.824 0.0122 0.2666 0.1748 9322TIP3 H198865 7.068 10.013 13.811 -0.6186 1.1933 0.1415 9322TIP3 H298866 7.154 10.075 13.919 -0.9604 1.6508 0.1580 9323TIP3 OH298867 4.160 2.535 0.051 0.4841 0.3772 0.3053 9323TIP3 H198868 4.253 2.534 0.027 0.8519 0.3594 1.6305 9323TIP3 H298869 4.117 2.483 15.444 1.2109 1.5999 -1.1499 9324TIP3 OH298870 8.640 10.623 1.757 -0.0517 0.1803 -0.3444 9324TIP3 H198871 8.622 10.716 1.744 -0.5077 -0.2064 -3.0996 9324TIP3 H298872 8.736 10.617 1.752 0.0738 0.6071 1.0732 9325TIP3 OH298873 7.327 10.230 12.135 -0.0580 -0.0742 0.0173 9325TIP3 H198874 7.416 10.245 12.104 -0.2220 -0.1261 -0.5018 9325TIP3 H298875 7.295 10.158 12.081 -0.4032 -0.0792 0.2225 9326TIP3 OH298876 7.782 8.352 12.991 -0.7396 0.2954 0.7706 9326TIP3 H198877 7.752 8.440 13.012 -0.8492 0.6206 -0.6736 9326TIP3 H298878 7.876 8.354 13.010 -0.8440 0.5608 1.2659 9327TIP3 OH298879 4.199 6.344 10.777 -0.4716 -0.1493 -0.0870 9327TIP3 H198880 4.206 6.272 10.840 0.9352 0.4029 0.4459 9327TIP3 H298881 4.283 6.343 10.730 -0.0823 1.6035 0.4881 9328TIP3 OH298882 6.494 12.019 2.364 0.1137 -0.9586 -0.1958 9328TIP3 H198883 6.583 12.023 2.400 0.6788 1.2204 -1.6051 9328TIP3 H298884 6.489 12.094 2.304 -2.7829 -0.8302 0.0429 9329TIP3 OH298885 0.150 4.275 15.222 0.4769 -0.0512 0.3452 9329TIP3 H198886 0.077 4.332 15.245 -0.4772 -1.1441 0.1032 9329TIP3 H298887 0.184 4.245 15.307 -1.0389 -1.5833 0.4740 9330TIP3 OH298888 1.782 7.593 4.293 -0.0872 -0.4230 0.3968 9330TIP3 H198889 1.871 7.623 4.314 1.2439 -3.7374 0.1315 9330TIP3 H298890 1.782 7.584 4.198 -1.4121 1.3230 0.1847 9331TIP3 OH298891 8.479 11.660 13.921 0.0404 0.7733 0.2278 9331TIP3 H198892 8.492 11.594 13.854 1.5302 1.5785 -0.3128 9331TIP3 H298893 8.384 11.661 13.935 -0.2690 0.2887 -1.5586 9332TIP3 OH298894 3.342 0.296 10.798 -0.0292 -0.1062 0.0813 9332TIP3 H198895 3.316 0.354 10.870 -0.8958 -0.4052 0.0191 9332TIP3 H298896 3.316 0.343 10.719 0.1231 -0.1684 -0.0054 9333TIP3 OH298897 8.807 3.091 13.325 -0.4921 0.1396 -0.0451 9333TIP3 H198898 8.733 3.149 13.342 -1.9336 -1.2116 -1.3657 9333TIP3 H298899 8.842 3.121 13.241 0.4779 0.7617 0.5677 9334TIP3 OH298900 11.513 4.226 10.659 0.0981 0.0835 -0.2178 9334TIP3 H198901 11.552 4.141 10.682 -0.3511 -0.3458 -1.0277 9334TIP3 H298902 11.458 4.208 10.584 -0.2971 1.0338 -0.1676 9335TIP3 OH298903 9.839 2.305 14.394 0.6563 -0.4033 0.0475 9335TIP3 H198904 9.837 2.212 14.370 0.7481 0.0530 -1.9225 9335TIP3 H298905 9.778 2.312 14.467 -1.9595 -1.5314 -1.8441 9336TIP3 OH298906 0.906 3.658 3.404 0.2304 0.7337 -0.2294 9336TIP3 H198907 0.872 3.726 3.462 -1.9140 -1.1974 0.9955 9336TIP3 H298908 0.868 3.679 3.318 -1.9465 0.1966 0.5222 9337TIP3 OH298909 9.051 9.661 4.424 0.0700 0.9155 0.2797 9337TIP3 H198910 9.099 9.579 4.436 -0.5234 0.4886 -0.1907 9337TIP3 H298911 9.090 9.699 4.345 0.5283 1.2203 0.6516 9338TIP3 OH298912 3.482 8.122 5.340 -0.4180 0.3161 -0.0389 9338TIP3 H198913 3.533 8.058 5.290 -0.8494 -0.5030 0.5273 9338TIP3 H298914 3.397 8.080 5.352 0.2681 -0.4778 3.1165 9339TIP3 OH298915 4.565 5.350 9.624 -0.0155 0.4373 0.0757 9339TIP3 H198916 4.558 5.303 9.541 1.4303 0.6894 -0.2120 9339TIP3 H298917 4.503 5.422 9.616 0.7119 0.9531 -1.1473 9340TIP3 OH298918 2.230 1.182 10.846 0.2130 -0.0279 0.1813 9340TIP3 H198919 2.276 1.170 10.929 -0.6573 -0.1884 0.6534 9340TIP3 H298920 2.172 1.256 10.861 -0.4127 -0.4562 -0.0675 9341TIP3 OH298921 0.180 4.063 1.070 -0.0385 1.0853 0.1479 9341TIP3 H198922 0.234 4.093 1.143 0.8354 1.0036 -0.4508 9341TIP3 H298923 0.165 4.141 1.017 0.7396 0.8244 -0.4662 9342TIP3 OH298924 6.311 10.475 2.995 -0.0399 -0.4374 0.1737 9342TIP3 H198925 6.301 10.446 2.905 3.7015 -1.5028 -0.0681 9342TIP3 H298926 6.310 10.395 3.047 -1.5298 0.1165 1.0822 9343TIP3 OH298927 3.319 5.123 14.280 -0.0960 0.0569 -0.1692 9343TIP3 H198928 3.354 5.103 14.193 -0.1878 -2.3155 0.2607 9343TIP3 H298929 3.260 5.050 14.298 2.0878 -1.1267 3.0143 9344TIP3 OH298930 5.912 4.314 10.951 0.1606 -0.6493 0.2363 9344TIP3 H198931 5.843 4.278 11.007 0.9545 -0.4522 1.3508 9344TIP3 H298932 5.867 4.333 10.868 -0.9622 -1.1987 0.6946 9345TIP3 OH298933 10.266 3.292 12.155 0.4825 0.1321 0.1893 9345TIP3 H198934 10.306 3.220 12.203 0.0017 0.2933 0.8421 9345TIP3 H298935 10.315 3.370 12.182 -1.5139 0.6547 2.5820 9346TIP3 OH298936 11.386 6.160 4.072 0.1210 -0.0738 -0.0817 9346TIP3 H198937 11.372 6.101 3.997 2.7418 0.5009 -1.1193 9346TIP3 H298938 11.463 6.124 4.116 -0.6781 0.3062 1.6830 9347TIP3 OH298939 5.539 10.523 1.586 -0.0571 -0.8869 0.3879 9347TIP3 H198940 5.577 10.601 1.546 0.1983 -1.7008 -1.0204 9347TIP3 H298941 5.462 10.555 1.633 -1.1899 -0.0066 -1.8993 9348TIP3 OH298942 9.556 10.565 0.465 -1.1617 0.3086 0.5987 9348TIP3 H198943 9.533 10.658 0.467 2.0053 1.4659 -3.3254 9348TIP3 H298944 9.486 10.524 0.414 -2.0454 0.6553 1.4836 9349TIP3 OH298945 1.528 8.638 0.619 -0.1728 0.3771 0.0237 9349TIP3 H198946 1.439 8.626 0.652 -0.1219 0.9032 0.3625 9349TIP3 H298947 1.582 8.579 0.672 -0.4384 -0.6236 -0.7878 9350TIP3 OH298948 1.540 8.137 2.773 -0.2568 -0.0829 0.5862 9350TIP3 H198949 1.512 8.094 2.693 0.9644 0.6529 -0.2735 9350TIP3 H298950 1.633 8.157 2.759 0.0105 0.0050 2.2055 9351TIP3 OH298951 4.245 8.579 4.040 -0.1219 0.2183 0.2223 9351TIP3 H198952 4.333 8.610 4.060 -0.5880 1.6058 0.2230 9351TIP3 H298953 4.189 8.656 4.050 -1.4461 -0.7812 0.9135 9352TIP3 OH298954 6.107 10.587 1.898 -0.4410 -0.2931 0.1526 9352TIP3 H198955 6.119 10.677 1.927 -0.6005 0.1286 -1.0756 9352TIP3 H298956 6.017 10.583 1.867 -0.6365 -1.0534 0.7772 9353TIP3 OH298957 10.630 8.979 1.219 -0.4330 -0.4787 -0.2486 9353TIP3 H198958 10.627 8.910 1.285 -1.4949 0.8728 1.1985 9353TIP3 H298959 10.723 8.990 1.199 -0.0147 -0.5008 1.5149 9354TIP3 OH298960 0.773 9.814 2.355 -0.0480 0.0502 0.3321 9354TIP3 H198961 0.738 9.772 2.434 0.9720 -1.6494 -0.0747 9354TIP3 H298962 0.867 9.798 2.359 0.2302 1.3582 -0.4357 9355TIP3 OH298963 8.571 1.582 1.473 0.6334 0.1840 0.2645 9355TIP3 H198964 8.607 1.514 1.530 -1.5816 0.1332 1.7038 9355TIP3 H298965 8.601 1.664 1.511 0.4705 0.1006 0.5751 9356TIP3 OH298966 9.283 7.596 11.256 -0.7320 0.4861 0.0547 9356TIP3 H198967 9.352 7.662 11.261 0.0935 -0.4486 2.4363 9356TIP3 H298968 9.328 7.515 11.230 -1.3819 0.3899 -0.8281 9357TIP3 OH298969 4.104 0.235 9.773 -0.5916 -1.2460 -0.0009 9357TIP3 H198970 4.136 0.237 9.683 -1.8909 -0.9849 -0.4843 9357TIP3 H298971 4.013 0.208 9.766 0.0721 -4.2476 1.5276 9358TIP3 OH298972 4.772 0.015 11.439 -0.1878 0.0451 0.0753 9358TIP3 H198973 4.711 0.042 11.508 -0.1476 -0.8333 0.4720 9358TIP3 H298974 4.832 0.089 11.429 2.3279 -1.2081 3.8219 9359TIP3 OH298975 5.628 3.721 11.930 0.0925 0.1624 0.0157 9359TIP3 H198976 5.558 3.670 11.889 0.0470 -0.6807 1.1033 9359TIP3 H298977 5.584 3.783 11.987 0.2054 -0.3453 0.6743 9360TIP3 OH298978 5.299 3.143 15.269 -0.3932 0.2897 -0.2035 9360TIP3 H198979 5.353 3.204 15.218 1.8547 -0.4782 1.0715 9360TIP3 H298980 5.209 3.170 15.253 0.4072 2.2662 -1.7392 9361TIP3 OH298981 5.797 9.229 1.575 0.1519 -0.5117 0.1827 9361TIP3 H198982 5.826 9.320 1.583 1.8984 -0.9575 -0.6090 9361TIP3 H298983 5.709 9.235 1.539 -0.4873 0.9029 1.8249 9362TIP3 OH298984 8.751 0.887 15.445 0.2428 -0.8559 0.1001 9362TIP3 H198985 8.694 0.848 15.379 -0.2406 0.8377 -0.5513 9362TIP3 H298986 8.807 0.946 15.396 -0.4154 0.7771 1.2108 9363TIP3 OH298987 9.220 12.073 13.644 0.2690 0.1852 -0.4255 9363TIP3 H198988 9.129 12.063 13.615 -0.0434 1.1046 0.1969 9363TIP3 H298989 9.219 0.026 13.701 1.4331 0.1785 -0.3699 9364TIP3 OH298990 8.169 8.300 14.248 0.0193 0.5638 -0.2628 9364TIP3 H198991 8.220 8.350 14.184 0.8870 -0.7487 -0.6298 9364TIP3 H298992 8.089 8.275 14.201 0.4108 0.0642 -0.6765 9365TIP3 OH298993 6.125 10.930 2.699 0.6732 -0.2171 -0.2980 9365TIP3 H198994 6.031 10.948 2.703 0.1739 -2.8370 1.5742 9365TIP3 H298995 6.139 10.898 2.610 0.0045 0.9402 -0.8556 9366TIP3 OH298996 0.173 10.823 15.414 0.3292 0.4830 -0.0438 9366TIP3 H198997 0.184 10.785 0.040 -0.0127 -1.1585 -0.6796 9366TIP3 H298998 0.165 10.917 15.429 1.8113 0.3969 1.5582 9367TIP3 OH298999 8.837 1.880 12.418 -0.0999 0.6269 0.2644 9367TIP3 H199000 8.803 1.969 12.428 -1.7693 0.3811 -2.1950 9367TIP3 H299001 8.915 1.889 12.364 -0.3574 0.6127 -0.1169 9368TIP3 OH299002 10.186 10.464 11.218 -0.4051 -0.1009 0.2682 9368TIP3 H199003 10.276 10.495 11.208 0.0047 -0.5126 2.2941 9368TIP3 H299004 10.151 10.513 11.293 -1.1672 -1.4014 0.8028 9369TIP3 OH299005 1.868 11.682 13.754 0.2075 0.7931 0.0083 9369TIP3 H199006 1.938 11.714 13.811 1.8720 0.6714 -1.8734 9369TIP3 H299007 1.829 11.761 13.717 -1.4540 0.9203 1.8471 9370TIP3 OH299008 5.139 0.538 2.285 0.5862 0.1211 0.1494 9370TIP3 H199009 5.232 0.514 2.276 -0.2879 -3.6556 -0.4978 9370TIP3 H299010 5.097 0.500 2.208 -1.5655 1.6736 0.4843 9371TIP3 OH299011 1.753 8.746 12.428 0.1307 0.1461 -0.0207 9371TIP3 H199012 1.791 8.665 12.461 1.1752 -0.1154 -1.7327 9371TIP3 H299013 1.819 8.781 12.368 0.5065 3.2263 1.9397 9372TIP3 OH299014 3.901 9.140 0.753 -0.0763 -0.5099 0.4223 9372TIP3 H199015 3.880 9.090 0.832 0.3870 0.3973 1.1481 9372TIP3 H299016 3.896 9.077 0.682 2.7693 -2.1879 1.5390 9373TIP3 OH299017 10.268 5.645 2.692 -0.0690 -0.1168 -0.8878 9373TIP3 H199018 10.338 5.708 2.674 0.0460 -0.7444 -2.8529 9373TIP3 H299019 10.305 5.560 2.668 -1.1313 -0.5998 -0.8764 9374TIP3 OH299020 3.639 0.662 13.836 0.3729 0.5228 -0.0295 9374TIP3 H199021 3.689 0.637 13.758 0.3812 0.5614 -0.0368 9374TIP3 H299022 3.680 0.744 13.865 1.3772 -0.2874 0.9083 9375TIP3 OH299023 1.276 10.525 0.036 0.2413 -0.4968 -0.0347 9375TIP3 H199024 1.208 10.500 0.098 0.6042 0.5270 0.8007 9375TIP3 H299025 1.268 10.620 0.028 0.3400 -0.5832 -1.4097 9376TIP3 OH299026 9.434 8.234 11.859 0.4418 0.9647 -0.5794 9376TIP3 H199027 9.350 8.248 11.815 0.9514 0.3756 -1.7797 9376TIP3 H299028 9.428 8.288 11.938 -1.1216 0.8083 -0.5507 9377TIP3 OH299029 2.452 11.415 11.071 -0.1213 0.0522 -0.1498 9377TIP3 H199030 2.358 11.403 11.064 -0.2586 1.4864 -1.0666 9377TIP3 H299031 2.482 11.340 11.122 -2.0457 0.7525 2.1907 9378TIP3 OH299032 1.160 11.499 5.354 -0.1312 -0.8236 -1.0079 9378TIP3 H199033 1.236 11.453 5.389 -0.7198 -0.2404 1.2161 9378TIP3 H299034 1.153 11.579 5.408 -0.9371 0.3163 -2.7179 9379TIP3 OH299035 0.198 7.988 13.994 -0.3329 -0.5117 -0.1754 9379TIP3 H199036 0.208 7.931 14.070 0.7026 -0.3643 -0.1939 9379TIP3 H299037 0.153 8.065 14.028 -2.2172 -1.5067 -0.2520 9380TIP3 OH299038 9.045 2.295 11.750 -0.2997 0.2001 0.0475 9380TIP3 H199039 8.962 2.267 11.788 -1.1570 0.0836 -1.8235 9380TIP3 H299040 9.058 2.384 11.784 0.0741 -0.6196 2.2597 9381TIP3 OH299041 10.625 0.429 15.399 -0.4113 -0.4541 -0.1215 9381TIP3 H199042 10.575 0.408 15.320 0.0502 -2.0045 -0.0409 9381TIP3 H299043 10.600 0.361 0.001 0.3772 -0.1469 0.5489 9382TIP3 OH299044 1.574 7.281 5.791 -0.1107 0.0808 1.1685 9382TIP3 H199045 1.505 7.346 5.799 -1.4703 -1.1589 0.0940 9382TIP3 H299046 1.655 7.328 5.813 -0.8721 2.4042 -0.6032 9383TIP3 OH299047 11.743 4.529 9.601 0.1901 0.7159 0.4518 9383TIP3 H199048 11.793 4.595 9.649 -0.8950 1.7372 0.2223 9383TIP3 H299049 11.666 4.575 9.570 1.0643 0.3075 -2.7745 9384TIP3 OH299050 10.124 1.526 5.187 -0.7203 0.3082 0.4144 9384TIP3 H199051 10.209 1.492 5.216 -0.2833 0.4042 -0.6875 9384TIP3 H299052 10.141 1.619 5.168 -1.7627 1.0809 2.8360 9385TIP3 OH299053 3.205 9.418 13.539 -0.0879 -0.5210 0.1405 9385TIP3 H199054 3.266 9.454 13.474 0.4041 -0.8117 0.4338 9385TIP3 H299055 3.168 9.341 13.497 0.7068 -1.0743 0.4329 9386TIP3 OH299056 3.142 5.123 1.761 -0.1835 -0.0011 0.2281 9386TIP3 H199057 3.125 5.100 1.670 -0.7837 -1.1254 0.6068 9386TIP3 H299058 3.234 5.099 1.775 -0.4195 -0.9661 0.2296 9387TIP3 OH299059 0.554 6.230 2.035 -0.0051 -0.1538 -0.3559 9387TIP3 H199060 0.623 6.286 1.999 1.4841 -2.4013 -1.2228 9387TIP3 H299061 0.514 6.282 2.104 2.4640 1.3103 0.0880 9388TIP3 OH299062 8.422 3.644 12.497 0.7081 0.0785 0.6639 9388TIP3 H199063 8.393 3.709 12.561 -0.1450 -0.8296 1.2250 9388TIP3 H299064 8.477 3.583 12.547 3.4977 1.5962 -0.3133 9389TIP3 OH299065 7.350 8.563 12.225 -0.1031 0.5034 0.0863 9389TIP3 H199066 7.375 8.492 12.165 0.3215 1.1675 -0.5451 9389TIP3 H299067 7.397 8.543 12.306 -0.3559 -0.1847 0.0711 9390TIP3 OH299068 10.080 9.407 14.890 -0.2598 -0.4639 -0.4986 9390TIP3 H199069 10.158 9.422 14.944 -1.9078 0.4797 1.7274 9390TIP3 H299070 10.084 9.313 14.870 1.0456 -0.5946 0.2135 9391TIP3 OH299071 8.689 11.168 3.921 -0.2397 -0.0345 0.0751 9391TIP3 H199072 8.782 11.182 3.902 -0.6814 1.9186 -0.9703 9391TIP3 H299073 8.669 11.084 3.881 1.1239 -0.6373 0.5829 9392TIP3 OH299074 2.556 0.498 12.030 -0.3141 0.0495 0.2277 9392TIP3 H199075 2.474 0.457 12.058 0.1114 -0.8519 0.1647 9392TIP3 H299076 2.555 0.584 12.072 -1.8525 0.5429 -0.7054 9393TIP3 OH299077 10.460 10.974 11.526 0.0613 -0.1688 -1.1066 9393TIP3 H199078 10.428 10.949 11.440 -0.9840 -1.1952 -0.4529 9393TIP3 H299079 10.542 11.022 11.509 -0.5008 0.2802 -2.6813 9394TIP3 OH299080 9.710 0.090 4.339 1.0148 0.1300 0.1351 9394TIP3 H199081 9.788 0.048 4.375 1.3244 -1.4450 -2.1909 9394TIP3 H299082 9.743 0.149 4.272 0.2843 0.9274 0.4513 9395TIP3 OH299083 8.469 3.787 1.075 -0.4108 -0.2421 -0.2983 9395TIP3 H199084 8.460 3.833 1.158 -1.7120 -2.0312 0.6252 9395TIP3 H299085 8.390 3.809 1.026 0.6605 1.3440 -1.4065 9396TIP3 OH299086 4.303 1.732 5.271 -0.6140 -0.2786 0.0462 9396TIP3 H199087 4.371 1.712 5.335 0.7277 -1.6269 -1.7015 9396TIP3 H299088 4.295 1.827 5.274 -0.6656 -0.2859 2.2167 9397TIP3 OH299089 6.175 4.358 13.437 -0.9751 0.0051 0.0470 9397TIP3 H199090 6.188 4.418 13.363 0.5029 0.0800 0.3292 9397TIP3 H299091 6.114 4.293 13.404 1.3980 -1.2947 -2.1152 9398TIP3 OH299092 5.727 3.295 1.876 0.1615 -0.1164 0.6702 9398TIP3 H199093 5.724 3.270 1.784 0.7895 -0.7374 0.8074 9398TIP3 H299094 5.755 3.387 1.876 -1.4637 0.4101 0.1844 9399TIP3 OH299095 11.794 6.560 2.561 0.0433 0.5921 -0.1926 9399TIP3 H199096 11.884 6.581 2.536 0.4371 -0.1536 0.5621 9399TIP3 H299097 11.772 6.623 2.630 0.0883 0.5894 -0.1761 9400TIP3 OH299098 3.038 8.776 10.150 -0.3485 -0.0563 0.2449 9400TIP3 H199099 2.988 8.823 10.084 -1.5798 0.8155 1.7452 9400TIP3 H299100 2.981 8.704 10.177 0.0667 -0.2924 0.5176 9401TIP3 OH299101 8.410 0.513 4.673 0.2538 -0.2544 0.2561 9401TIP3 H199102 8.384 0.558 4.753 -0.0585 -0.5622 0.3322 9401TIP3 H299103 8.506 0.509 4.677 0.2267 -0.4367 0.7071 9402TIP3 OH299104 11.028 5.607 14.872 0.4373 -0.2765 -0.3576 9402TIP3 H199105 10.974 5.614 14.793 0.6960 0.0514 -0.5073 9402TIP3 H299106 11.085 5.532 14.856 1.1557 0.3623 -0.9010 9403TIP3 OH299107 0.081 3.069 9.416 -0.2614 0.2071 -0.4180 9403TIP3 H199108 0.085 2.987 9.367 -0.8860 0.3422 -0.6966 9403TIP3 H299109 0.082 3.137 9.349 -1.0537 0.3926 -0.2551 9404TIP3 OH299110 10.029 4.045 12.926 0.5029 -0.0682 0.3064 9404TIP3 H199111 9.956 4.040 12.988 -1.2671 -1.1423 -1.7503 9404TIP3 H299112 10.096 3.988 12.964 -0.3579 -0.3885 1.4175 9405TIP3 OH299113 5.665 11.602 9.964 0.0815 0.7805 0.4063 9405TIP3 H199114 5.705 11.687 9.948 0.6534 0.4788 0.2192 9405TIP3 H299115 5.739 11.542 9.977 -0.1942 1.0393 4.7452 9406TIP3 OH299116 0.236 8.234 10.633 0.4768 0.2761 -0.2812 9406TIP3 H199117 0.300 8.220 10.563 -0.4936 -0.3606 -1.0736 9406TIP3 H299118 0.283 8.283 10.700 1.4787 0.7424 -1.3069 9407TIP3 OH299119 0.926 8.042 1.765 0.0022 0.2901 -0.3163 9407TIP3 H199120 0.990 8.075 1.828 0.9231 -1.7772 -0.0940 9407TIP3 H299121 0.898 8.120 1.717 1.1139 1.5615 0.9769 9408TIP3 OH299122 0.327 1.934 11.853 0.4639 -0.3908 0.2072 9408TIP3 H199123 0.355 1.878 11.925 0.8752 0.3711 0.6475 9408TIP3 H299124 0.389 2.006 11.853 1.0051 -0.8185 -1.4835 9409TIP3 OH299125 11.031 9.097 10.389 -0.3696 0.4121 0.3833 9409TIP3 H199126 11.082 9.049 10.324 -0.3213 -0.8157 1.2809 9409TIP3 H299127 10.984 9.029 10.438 0.5259 1.1775 2.4150 9410TIP3 OH299128 7.986 6.938 13.712 -0.3054 0.5753 0.2282 9410TIP3 H199129 7.920 6.877 13.744 -1.6027 1.5381 -0.5407 9410TIP3 H299130 7.981 6.932 13.617 -0.6616 2.0779 0.1322 9411TIP3 OH299131 11.469 9.127 1.683 -0.0834 0.6913 -0.1142 9411TIP3 H199132 11.479 9.193 1.752 0.6458 0.5487 -0.0790 9411TIP3 H299133 11.543 9.140 1.625 0.8842 -0.9916 0.6555 9412TIP3 OH299134 10.568 2.219 10.312 -0.3615 -0.0074 -0.7274 9412TIP3 H199135 10.596 2.216 10.404 -2.2061 0.7507 -0.0885 9412TIP3 H299136 10.524 2.136 10.298 1.5835 -0.9503 -1.5552 9413TIP3 OH299137 0.362 8.818 11.525 -0.2923 0.4919 0.6418 9413TIP3 H199138 0.361 8.913 11.536 -0.4745 0.5552 0.1180 9413TIP3 H299139 0.454 8.794 11.531 0.1894 1.1191 -2.4279 9414TIP3 OH299140 10.842 4.908 11.291 -0.0810 0.2023 0.2229 9414TIP3 H199141 10.909 4.839 11.287 -0.9862 -0.6920 -0.2769 9414TIP3 H299142 10.886 4.983 11.329 0.7203 -0.9283 1.6371 9415TIP3 OH299143 3.433 0.128 3.826 -0.8550 -0.0804 0.3238 9415TIP3 H199144 3.411 0.182 3.750 -0.9796 -1.0742 -0.3596 9415TIP3 H299145 3.428 0.188 3.901 1.0162 1.3464 -0.6253 9416TIP3 OH299146 8.540 2.550 13.397 0.1725 0.7619 -0.1947 9416TIP3 H199147 8.466 2.494 13.378 0.6546 0.9701 -3.1121 9416TIP3 H299148 8.508 2.639 13.380 0.8005 0.9290 -0.5398 9417TIP3 OH299149 10.957 9.646 0.255 0.3673 0.4426 0.2983 9417TIP3 H199150 10.881 9.593 0.278 -1.3637 3.1758 1.4208 9417TIP3 H299151 11.015 9.585 0.209 -1.1409 -2.5028 1.9669 9418TIP3 OH299152 7.355 3.833 1.273 -0.2935 -0.7973 -0.2903 9418TIP3 H199153 7.295 3.844 1.199 -1.6272 0.7537 0.9661 9418TIP3 H299154 7.300 3.800 1.344 0.1193 1.3023 1.0963 9419TIP3 OH299155 0.610 1.263 1.692 -0.8010 -0.4949 0.0012 9419TIP3 H199156 0.517 1.273 1.672 -0.2781 -0.6797 -2.9390 9419TIP3 H299157 0.635 1.180 1.651 1.3537 1.1888 -2.3834 9420TIP3 OH299158 1.449 12.092 12.683 0.3580 -0.0368 0.3843 9420TIP3 H199159 1.383 12.109 12.751 0.2375 -0.5307 0.4003 9420TIP3 H299160 1.463 0.053 12.641 -1.9545 -0.3082 -1.1246 9421TIP3 OH299161 4.184 8.624 3.567 -1.0746 -0.5629 0.2110 9421TIP3 H199162 4.128 8.565 3.516 -1.4167 -0.1689 0.1268 9421TIP3 H299163 4.183 8.588 3.656 0.1926 -1.7427 -0.2061 9422TIP3 OH299164 5.809 4.079 1.958 -0.1897 0.5183 -0.0803 9422TIP3 H199165 5.735 4.051 2.011 -0.3903 -0.0887 -0.6618 9422TIP3 H299166 5.858 4.139 2.014 0.1491 -0.8499 1.1524 9423TIP3 OH299167 1.102 6.092 14.971 -0.0952 0.9542 0.4793 9423TIP3 H199168 1.166 6.040 14.923 0.7782 2.2737 0.1469 9423TIP3 H299169 1.022 6.040 14.970 -0.0808 0.8356 -2.3245 9424TIP3 OH299170 10.325 7.431 13.615 -0.6921 -0.3335 0.1465 9424TIP3 H199171 10.416 7.457 13.606 -0.2381 -2.0872 -0.9058 9424TIP3 H299172 10.284 7.460 13.533 0.0519 -3.5146 -1.5147 9425TIP3 OH299173 12.078 1.200 2.142 0.2103 -0.6892 -0.3382 9425TIP3 H199174 0.005 1.150 2.078 -0.3055 0.6418 -1.8593 9425TIP3 H299175 12.115 1.288 2.137 -1.1312 -0.1016 -0.2194 9426TIP3 OH299176 11.960 4.187 15.435 0.5352 -0.2061 -0.3632 9426TIP3 H199177 12.032 4.215 0.031 -0.2415 1.6012 -0.2255 9426TIP3 H299178 11.955 4.254 15.367 -0.8556 -0.4448 -0.5265 9427TIP3 OH299179 11.876 11.168 0.028 -0.1129 0.2556 -0.2648 9427TIP3 H199180 11.936 11.162 0.101 -1.7110 -0.0272 1.0969 9427TIP3 H299181 11.919 11.120 15.417 1.1739 -0.0640 0.6939 9428TIP3 OH299182 3.226 1.861 1.459 -0.1851 -0.6482 0.4436 9428TIP3 H199183 3.301 1.878 1.516 0.2936 0.5740 -0.5058 9428TIP3 H299184 3.229 1.766 1.443 2.2089 -0.4448 -0.9328 9429TIP3 OH299185 10.463 3.522 3.295 0.1837 -0.0725 0.3117 9429TIP3 H199186 10.408 3.448 3.268 0.7202 0.3446 -2.0917 9429TIP3 H299187 10.411 3.600 3.276 1.2065 0.2903 -1.1200 9430TIP3 OH299188 6.434 6.433 13.893 -0.0563 -0.3378 -0.4830 9430TIP3 H199189 6.347 6.430 13.931 0.5410 0.9631 1.0769 9430TIP3 H299190 6.421 6.478 13.809 -0.7969 0.5044 0.0572 9431TIP3 OH299191 7.287 2.188 4.279 0.0072 0.2315 -0.0595 9431TIP3 H199192 7.334 2.263 4.242 -0.4340 1.2133 1.3170 9431TIP3 H299193 7.317 2.182 4.369 -0.1670 -1.1109 -0.0682 9432TIP3 OH299194 2.998 0.625 0.682 -0.6908 0.3135 0.8246 9432TIP3 H199195 2.917 0.573 0.674 -0.4959 0.2808 -1.2895 9432TIP3 H299196 3.054 0.573 0.740 -2.2667 0.5022 2.6349 9433TIP3 OH299197 6.365 7.333 12.591 -0.1677 -0.7630 0.2801 9433TIP3 H199198 6.452 7.365 12.617 -0.0403 0.5442 -1.5501 9433TIP3 H299199 6.374 7.238 12.593 1.3719 -0.6593 -0.0155 9434TIP3 OH299200 6.100 5.368 11.677 0.1343 -0.2444 -0.3299 9434TIP3 H199201 6.133 5.438 11.733 0.1597 -0.6810 0.2038 9434TIP3 H299202 6.168 5.301 11.679 -1.1053 -1.5178 1.4521 9435TIP3 OH299203 3.153 3.148 12.356 -0.9067 0.0226 0.1940 9435TIP3 H199204 3.101 3.225 12.333 1.3133 1.2754 -0.9184 9435TIP3 H299205 3.230 3.183 12.400 0.2130 -1.5455 -0.4363 9436TIP3 OH299206 10.860 8.923 4.319 -0.6220 -0.7030 0.8903 9436TIP3 H199207 10.943 8.964 4.296 -1.9094 0.6394 -1.7468 9436TIP3 H299208 10.802 8.997 4.339 -1.6441 -1.5341 1.0503 9437TIP3 OH299209 10.378 4.940 4.777 0.0581 -0.1488 0.1673 9437TIP3 H199210 10.453 4.963 4.831 1.8398 -2.5103 -1.0979 9437TIP3 H299211 10.415 4.886 4.706 -2.4812 0.7218 -2.0014 9438TIP3 OH299212 1.018 6.675 13.775 0.2141 -0.1183 -0.3249 9438TIP3 H199213 0.986 6.732 13.705 -0.1041 1.7528 1.2799 9438TIP3 H299214 0.972 6.704 13.853 3.3139 0.4852 1.4419 9439TIP3 OH299215 4.124 4.947 2.196 0.4019 0.5891 0.1439 9439TIP3 H199216 4.105 4.958 2.289 -0.2546 1.1238 -0.0376 9439TIP3 H299217 4.178 4.868 2.191 0.3390 0.4859 0.9624 9440TIP3 OH299218 4.321 4.269 11.196 -0.2636 -0.1691 -0.1349 9440TIP3 H199219 4.271 4.334 11.246 1.5258 1.4024 -0.2943 9440TIP3 H299220 4.307 4.293 11.104 0.9428 0.4250 -0.1714 9441TIP3 OH299221 8.433 1.178 12.152 -0.2388 0.2331 0.4005 9441TIP3 H199222 8.388 1.144 12.074 0.7690 0.8478 -0.4854 9441TIP3 H299223 8.523 1.146 12.143 0.1130 1.0759 0.8365 9442TIP3 OH299224 6.417 6.140 0.349 -0.1640 0.3989 -0.4218 9442TIP3 H199225 6.383 6.137 0.438 0.4404 2.9753 -0.0482 9442TIP3 H299226 6.341 6.121 0.294 -0.3933 -1.9906 0.5755 9443TIP3 OH299227 4.566 0.429 2.484 0.2838 0.6881 -0.3793 9443TIP3 H199228 4.531 0.359 2.539 0.3914 0.6449 -0.3652 9443TIP3 H299229 4.647 0.456 2.527 0.8922 -0.0281 -1.0383 9444TIP3 OH299230 4.557 7.797 10.456 0.2786 0.0183 0.2990 9444TIP3 H199231 4.524 7.737 10.523 2.1958 -0.7501 0.6186 9444TIP3 H299232 4.628 7.749 10.414 0.1977 1.1310 -1.1692 9445TIP3 OH299233 7.242 10.602 4.560 -0.2769 0.1539 0.0527 9445TIP3 H199234 7.321 10.594 4.613 -0.3477 -0.2674 0.0955 9445TIP3 H299235 7.189 10.526 4.583 -0.8304 0.5914 0.2441 9446TIP3 OH299236 4.459 5.922 11.007 0.1886 0.2543 0.5211 9446TIP3 H199237 4.413 5.976 11.071 -0.0557 -0.0827 0.6260 9446TIP3 H299238 4.550 5.921 11.037 0.4560 1.6216 -0.1446 9447TIP3 OH299239 1.934 9.977 10.314 -0.8413 -0.0006 -0.0234 9447TIP3 H199240 1.989 9.967 10.236 -2.2354 -1.8815 -0.8565 9447TIP3 H299241 1.988 9.943 10.386 -0.2644 -0.1489 -0.5152 9448TIP3 OH299242 6.389 6.722 11.856 -0.2971 0.0243 0.0688 9448TIP3 H199243 6.471 6.747 11.898 -0.7761 3.0918 -0.6114 9448TIP3 H299244 6.414 6.705 11.764 -0.2742 -0.2427 0.1206 9449TIP3 OH299245 6.102 1.161 9.110 -0.2843 -0.2810 -0.1766 9449TIP3 H199246 6.180 1.216 9.100 -1.5981 1.7576 0.2362 9449TIP3 H299247 6.100 1.108 9.031 0.6439 0.7982 -0.9612 9450TIP3 OH299248 7.563 9.494 10.699 0.3730 -0.4426 0.7751 9450TIP3 H199249 7.643 9.446 10.718 0.4272 -0.2022 1.1861 9450TIP3 H299250 7.494 9.427 10.697 0.4903 -0.5712 1.0494 9451TIP3 OH299251 2.258 2.511 10.695 0.1693 0.1989 0.5212 9451TIP3 H199252 2.167 2.481 10.691 -0.8736 3.0954 -0.1072 9451TIP3 H299253 2.281 2.508 10.788 -1.1222 0.8471 0.8782 9452TIP3 OH299254 7.603 2.280 3.658 -0.0052 -0.2023 -1.1095 9452TIP3 H199255 7.696 2.264 3.672 0.2597 -1.6797 -3.9246 9452TIP3 H299256 7.596 2.375 3.647 1.1268 -0.0613 -0.7032 9453TIP3 OH299257 6.066 9.709 14.128 0.0056 -0.2545 0.7101 9453TIP3 H199258 6.042 9.800 14.113 1.0537 -0.0334 0.2913 9453TIP3 H299259 5.982 9.663 14.138 -0.5563 0.5979 0.0345 9454TIP3 OH299260 5.844 4.015 5.898 -0.0919 -0.3594 -0.3323 9454TIP3 H199261 5.878 3.929 5.873 2.0960 0.2218 0.4639 9454TIP3 H299262 5.801 4.000 5.982 3.2469 -0.1778 1.5658 9455TIP3 OH299263 1.534 3.095 1.436 0.4021 0.0498 0.4836 9455TIP3 H199264 1.442 3.110 1.413 0.7080 -0.1864 -0.9924 9455TIP3 H299265 1.539 3.000 1.449 0.1643 0.2189 1.8989 9456TIP3 OH299266 10.391 10.088 10.385 0.1098 0.7919 -0.1194 9456TIP3 H199267 10.368 10.091 10.478 0.2129 -0.0783 -0.0575 9456TIP3 H299268 10.465 10.028 10.381 0.7803 1.6386 -0.6358 9457TIP3 OH299269 1.129 12.003 0.680 -0.0770 -0.3582 -0.4236 9457TIP3 H199270 1.099 12.000 0.589 -0.7624 2.5132 -0.3959 9457TIP3 H299271 1.155 12.094 0.693 1.1100 -0.9651 1.9517 9458TIP3 OH299272 7.115 0.473 2.649 -0.6234 -0.2241 -1.0195 9458TIP3 H199273 7.102 0.547 2.708 0.5290 1.7656 -3.0692 9458TIP3 H299274 7.194 0.496 2.600 0.1076 -3.1446 -1.3500 9459TIP3 OH299275 1.127 6.376 0.089 -0.1848 0.0862 0.3995 9459TIP3 H199276 1.206 6.430 0.095 2.1553 -2.8879 -0.7556 9459TIP3 H299277 1.086 6.403 0.007 0.5633 0.6105 0.1829 9460TIP3 OH299278 5.402 6.744 3.441 -0.1665 0.1275 0.0147 9460TIP3 H199279 5.452 6.686 3.497 0.6373 0.2622 -0.5478 9460TIP3 H299280 5.418 6.712 3.352 -2.0984 -0.6197 -0.1140 9461TIP3 OH299281 3.187 9.029 4.289 0.1732 0.2419 -0.4944 9461TIP3 H199282 3.239 9.014 4.209 -0.4452 1.8022 -1.2244 9461TIP3 H299283 3.251 9.024 4.360 1.3021 1.6720 -1.3385 9462TIP3 OH299284 7.006 3.744 8.609 -0.0235 -0.8781 0.2282 9462TIP3 H199285 7.098 3.770 8.602 0.4618 -2.6164 -0.4276 9462TIP3 H299286 6.991 3.735 8.703 0.6847 -1.2344 0.3134 9463TIP3 OH299287 2.495 7.722 10.858 -0.3829 -0.0033 -0.4073 9463TIP3 H199288 2.550 7.703 10.933 1.0864 2.1490 -0.8410 9463TIP3 H299289 2.412 7.751 10.896 -0.0092 0.0741 0.3596 9464TIP3 OH299290 3.756 11.503 2.513 0.0510 0.0954 -0.5667 9464TIP3 H199291 3.764 11.408 2.526 0.1679 0.3892 2.3391 9464TIP3 H299292 3.676 11.514 2.463 -1.0430 -1.5062 0.7082 9465TIP3 OH299293 11.775 5.026 10.372 1.1925 0.1836 -0.2286 9465TIP3 H199294 11.776 5.085 10.448 2.2346 0.4912 -0.4794 9465TIP3 H299295 11.774 4.938 10.410 3.7983 0.2776 0.1921 9466TIP3 OH299296 0.655 1.248 5.401 0.4277 -0.0917 -0.6736 9466TIP3 H199297 0.729 1.227 5.344 1.2276 -3.0125 1.2243 9466TIP3 H299298 0.653 1.343 5.404 1.3722 0.1621 -4.1378 9467TIP3 OH299299 3.090 9.381 11.114 0.2881 -0.0087 -0.0778 9467TIP3 H199300 3.183 9.366 11.130 0.6081 1.4487 -0.4575 9467TIP3 H299301 3.074 9.344 11.026 0.5048 -0.2274 -0.0247 9468TIP3 OH299302 7.503 0.779 2.553 0.1969 -0.3618 0.4202 9468TIP3 H199303 7.553 0.764 2.633 -1.5636 -0.4929 1.5502 9468TIP3 H299304 7.492 0.873 2.549 -2.1077 -0.4760 1.9587 9469TIP3 OH299305 5.495 10.041 3.391 -0.6975 -0.3029 -0.5865 9469TIP3 H199306 5.449 10.055 3.474 -0.1835 -1.3245 -0.1152 9469TIP3 H299307 5.468 10.115 3.336 -2.5418 -0.6216 -0.1837 9470TIP3 OH299308 2.124 8.514 3.942 0.2302 -0.3790 -0.1325 9470TIP3 H199309 2.112 8.606 3.920 0.4561 -0.6375 -1.4168 9470TIP3 H299310 2.073 8.501 4.022 -0.0829 0.7711 -0.1352 9471TIP3 OH299311 11.981 0.423 10.550 0.7663 -0.2789 0.3145 9471TIP3 H199312 12.072 0.408 10.574 1.4003 1.1173 -1.0507 9471TIP3 H299313 11.984 0.492 10.484 -1.2029 -0.9313 -0.5531 9472TIP3 OH299314 4.993 10.009 10.991 -0.3020 0.1559 -0.3715 9472TIP3 H199315 4.913 10.004 10.939 -1.1855 -0.1359 0.9616 9472TIP3 H299316 4.978 9.947 11.063 1.5838 -0.7266 -0.6841 9473TIP3 OH299317 1.138 3.541 5.758 0.4744 -0.3814 0.2776 9473TIP3 H199318 1.177 3.503 5.679 2.3486 2.7480 -0.4727 9473TIP3 H299319 1.182 3.496 5.830 0.6087 -1.5117 -0.4862 9474TIP3 OH299320 9.368 10.278 5.223 -0.1819 -0.2153 0.4284 9474TIP3 H199321 9.343 10.217 5.153 -0.5909 0.8702 -0.3966 9474TIP3 H299322 9.317 10.248 5.299 -1.0144 -0.4049 -0.1859 9475TIP3 OH299323 9.651 7.027 10.170 0.7668 -0.3250 0.1635 9475TIP3 H199324 9.727 7.048 10.115 -2.2400 4.2708 -2.9703 9475TIP3 H299325 9.611 6.951 10.127 2.7056 -2.0103 1.1285 9476TIP3 OH299326 11.908 6.094 15.069 0.3505 0.1504 0.2030 9476TIP3 H199327 11.933 6.186 15.057 -2.0784 0.7678 -0.7460 9476TIP3 H299328 11.966 6.046 15.011 1.4479 1.0952 0.4733 9477TIP3 OH299329 0.138 11.439 3.223 0.4586 -0.5808 -0.3162 9477TIP3 H199330 0.176 11.398 3.301 -2.2079 -1.2471 0.7587 9477TIP3 H299331 0.175 11.527 3.222 2.3634 -1.3116 0.2903 9478TIP3 OH299332 4.847 10.308 14.348 -0.1917 -0.4880 0.6954 9478TIP3 H199333 4.852 10.370 14.276 -1.3902 -0.3039 0.7493 9478TIP3 H299334 4.819 10.226 14.308 -3.6387 0.2579 1.1866 9479TIP3 OH299335 10.324 0.683 9.857 -0.3387 0.3963 0.2058 9479TIP3 H199336 10.237 0.679 9.817 -0.7032 0.5646 0.9604 9479TIP3 H299337 10.323 0.613 9.923 0.2723 0.0847 -0.1139 9480TIP3 OH299338 9.176 10.497 13.787 0.4949 0.4979 0.6522 9480TIP3 H199339 9.117 10.518 13.715 0.6230 -0.2260 0.3259 9480TIP3 H299340 9.118 10.462 13.855 0.5709 -0.6070 0.1763 9481TIP3 OH299341 10.079 1.520 9.774 0.2045 0.2083 -1.0699 9481TIP3 H199342 10.114 1.602 9.808 -0.4140 0.4085 -0.9135 9481TIP3 H299343 10.152 1.482 9.724 1.3901 -0.4893 1.0914 9482TIP3 OH299344 10.062 5.750 14.962 -0.2896 -0.1289 0.1492 9482TIP3 H199345 10.008 5.823 14.933 0.8024 0.3657 -0.7366 9482TIP3 H299346 10.112 5.784 15.035 -0.1036 -0.1207 0.0186 9483TIP3 OH299347 10.183 3.376 14.499 0.5424 0.6222 0.6749 9483TIP3 H199348 10.247 3.329 14.552 0.5968 -0.2335 -0.1258 9483TIP3 H299349 10.212 3.363 14.408 -1.0223 -0.2288 0.2481 9484TIP3 OH299350 9.410 2.886 2.187 -0.1166 -0.1123 0.2164 9484TIP3 H199351 9.416 2.849 2.276 -1.0533 -0.2072 0.2555 9484TIP3 H299352 9.320 2.919 2.182 -0.1046 -0.2195 -0.7454 9485TIP3 OH299353 4.615 8.611 11.411 -0.2686 -0.0650 0.3688 9485TIP3 H199354 4.693 8.555 11.410 -1.1404 -1.3120 -0.8720 9485TIP3 H299355 4.623 8.665 11.332 -0.7438 -0.3400 0.1267 9486TIP3 OH299356 3.475 2.617 11.933 0.0973 0.0387 -0.3987 9486TIP3 H199357 3.411 2.581 11.872 0.4900 1.0452 -1.4202 9486TIP3 H299358 3.451 2.709 11.943 0.2544 -0.0169 0.7043 9487TIP3 OH299359 3.127 11.388 1.298 -0.2998 -0.2448 -0.6045 9487TIP3 H199360 3.188 11.408 1.227 0.6171 -0.4893 0.0980 9487TIP3 H299361 3.113 11.473 1.342 -0.6395 -0.1483 -0.8967 9488TIP3 OH299362 5.426 1.053 3.690 -0.0305 -0.1214 -0.5355 9488TIP3 H199363 5.434 1.147 3.676 1.4316 -0.4185 -2.0804 9488TIP3 H299364 5.511 1.027 3.725 0.1696 -1.0952 -1.6949 9489TIP3 OH299365 11.479 3.340 1.781 -0.5557 0.5595 0.2682 9489TIP3 H199366 11.468 3.313 1.690 0.2387 0.2521 0.2533 9489TIP3 H299367 11.568 3.311 1.804 -1.2246 -0.5827 1.5630 9490TIP3 OH299368 0.332 7.144 0.301 -0.2763 -0.2526 0.0638 9490TIP3 H199369 0.373 7.201 0.236 0.3647 -0.1528 0.5426 9490TIP3 H299370 0.292 7.203 0.364 1.0740 -0.2787 0.9985 9491TIP3 OH299371 5.952 3.645 9.361 -0.2752 -0.4078 -0.4805 9491TIP3 H199372 5.877 3.691 9.399 0.9827 1.5019 -0.1462 9491TIP3 H299373 5.964 3.568 9.417 -1.4947 -0.3365 -0.0907 9492TIP3 OH299374 11.667 4.500 13.724 0.1647 0.1626 0.5827 9492TIP3 H199375 11.714 4.441 13.665 -2.9711 -2.5194 0.4313 9492TIP3 H299376 11.646 4.445 13.800 0.4951 2.3226 2.3107 9493TIP3 OH299377 0.184 0.204 1.099 -0.6926 0.0829 -0.2368 9493TIP3 H199378 0.175 0.177 1.190 -0.0202 0.3555 -0.0822 9493TIP3 H299379 0.120 0.274 1.088 0.8534 1.7511 0.7370 9494TIP3 OH299380 7.806 10.447 10.850 -0.7759 -0.2280 -0.1645 9494TIP3 H199381 7.745 10.479 10.784 0.3570 2.5229 -0.0218 9494TIP3 H299382 7.854 10.376 10.807 -3.2758 -1.7912 -0.5938 9495TIP3 OH299383 1.736 9.173 5.369 -0.1625 0.3298 0.7680 9495TIP3 H199384 1.681 9.139 5.299 1.3870 -1.9593 0.5512 9495TIP3 H299385 1.683 9.161 5.449 -1.1624 1.1204 0.2450 9496TIP3 OH299386 4.913 3.015 4.590 0.0161 0.1486 -0.0622 9496TIP3 H199387 4.927 2.921 4.573 -0.1865 0.3545 -1.5318 9496TIP3 H299388 4.827 3.034 4.551 0.4049 1.0990 -0.4964 9497TIP3 OH299389 9.921 9.939 12.195 -0.4861 -0.3495 0.4354 9497TIP3 H199390 9.883 9.860 12.157 0.9940 -0.6049 -0.6082 9497TIP3 H299391 9.931 9.919 12.288 -2.5529 -0.3790 0.6832 9498TIP3 OH299392 1.484 11.735 11.528 -0.2359 -0.4500 -0.2166 9498TIP3 H199393 1.440 11.814 11.498 -1.1561 0.9044 3.9993 9498TIP3 H299394 1.572 11.741 11.491 -1.0880 1.1009 -2.1532 9499TIP3 OH299395 2.918 8.125 3.851 0.5556 0.4860 0.3327 9499TIP3 H199396 2.885 8.136 3.762 3.4379 -2.3060 -1.2687 9499TIP3 H299397 2.935 8.214 3.882 -0.6949 1.5288 -1.7850 9500TIP3 OH299398 6.755 6.437 0.622 0.1424 -0.2256 -0.3166 9500TIP3 H199399 6.715 6.350 0.626 3.0264 -1.7500 -1.2486 9500TIP3 H299400 6.720 6.476 0.542 0.1002 -1.2835 -0.8318 9501TIP3 OH299401 8.941 9.902 9.454 0.4042 -0.2051 -0.2135 9501TIP3 H199402 8.973 9.815 9.428 -0.1519 -1.5779 3.1609 9501TIP3 H299403 8.859 9.884 9.499 1.6179 1.6526 3.0548 9502TIP3 OH299404 11.229 6.585 14.042 0.1836 -0.1130 0.7056 9502TIP3 H199405 11.233 6.491 14.030 2.2019 0.0726 -0.6137 9502TIP3 H299406 11.261 6.599 14.132 1.4996 -0.6170 0.3344 9503TIP3 OH299407 11.416 11.238 1.384 1.0615 -0.0714 -0.2633 9503TIP3 H199408 11.394 11.167 1.445 -0.6104 0.0461 -0.6831 9503TIP3 H299409 11.511 11.240 1.383 1.1279 -1.3001 0.9324 9504TIP3 OH299410 2.406 6.709 14.744 -0.4763 -0.6866 -0.2005 9504TIP3 H199411 2.333 6.726 14.684 0.7497 0.5506 -1.4204 9504TIP3 H299412 2.434 6.795 14.774 -0.3646 -1.2274 1.3490 9505TIP3 OH299413 0.041 11.023 4.670 -0.0267 0.3703 0.6688 9505TIP3 H199414 0.016 10.983 4.586 0.4040 -1.2012 1.2615 9505TIP3 H299415 0.087 10.954 4.717 -0.1531 1.2704 2.1747 9506TIP3 OH299416 11.378 6.756 2.790 -0.3177 -0.1951 0.3760 9506TIP3 H199417 11.336 6.784 2.708 0.5252 -1.6495 -0.6167 9506TIP3 H299418 11.305 6.740 2.850 -0.9343 1.1994 0.0268 9507TIP3 OH299419 2.358 4.777 3.815 -0.2973 -0.1329 0.2409 9507TIP3 H199420 2.291 4.845 3.809 -0.5014 -0.3619 -0.0937 9507TIP3 H299421 2.440 4.825 3.832 -0.4033 0.2127 -0.2156 9508TIP3 OH299422 11.958 2.636 11.844 -0.4304 0.1748 -0.2686 9508TIP3 H199423 11.986 2.725 11.822 -0.5781 -0.3449 -2.8698 9508TIP3 H299424 12.040 2.586 11.850 -0.3849 0.3348 0.4777 9509TIP3 OH299425 9.506 1.084 15.434 0.1758 -0.2433 -0.0954 9509TIP3 H199426 9.485 1.001 0.017 -1.2354 0.1534 0.0108 9509TIP3 H299427 9.547 1.136 0.042 -2.1338 0.4164 0.8576 9510TIP3 OH299428 11.337 9.155 5.885 0.6053 0.1035 0.4190 9510TIP3 H199429 11.409 9.205 5.924 0.0793 0.7091 0.6245 9510TIP3 H299430 11.368 9.064 5.886 1.4440 0.3794 0.3278 9511TIP3 OH299431 5.053 11.376 0.691 0.3758 -0.0727 -0.1869 9511TIP3 H199432 5.097 11.446 0.641 -0.5067 -0.0794 -0.9977 9511TIP3 H299433 5.010 11.323 0.625 0.1818 -0.7969 0.5090 9512TIP3 OH299434 7.622 6.509 11.474 -0.2068 -0.3177 -0.0033 9512TIP3 H199435 7.626 6.415 11.488 -0.5667 -0.3309 0.0198 9512TIP3 H299436 7.707 6.541 11.503 2.1164 -1.2148 -4.8996 9513TIP3 OH299437 11.049 3.734 5.506 -0.4250 -0.6327 0.2330 9513TIP3 H199438 11.123 3.741 5.445 -0.2173 0.5903 0.5893 9513TIP3 H299439 11.084 3.764 5.589 -1.5693 0.9812 0.1758 9514TIP3 OH299440 10.021 10.825 12.556 0.7472 0.1821 0.0129 9514TIP3 H199441 10.022 10.858 12.646 1.4159 0.9002 -0.2516 9514TIP3 H299442 9.985 10.897 12.505 0.0126 -0.3629 -0.2557 9515TIP3 OH299443 4.095 4.601 14.007 -0.0565 -0.4328 0.2772 9515TIP3 H199444 4.016 4.656 14.008 -2.0428 -3.0697 0.4481 9515TIP3 H299445 4.068 4.521 14.052 2.7630 -1.4639 0.2867 9516TIP3 OH299446 9.217 9.403 12.443 0.0608 -0.2619 -0.7932 9516TIP3 H199447 9.257 9.343 12.506 -2.0144 0.0546 0.9250 9516TIP3 H299448 9.142 9.355 12.408 0.4661 0.0332 -2.1322 9517TIP3 OH299449 2.066 1.604 1.197 0.4965 0.0118 0.2329 9517TIP3 H199450 2.101 1.517 1.216 -0.6772 -0.1756 1.7082 9517TIP3 H299451 2.088 1.656 1.274 -1.2955 0.2408 0.6197 9518TIP3 OH299452 8.174 4.577 3.745 -0.0415 0.7989 0.3199 9518TIP3 H199453 8.090 4.531 3.742 0.6685 -0.5076 -1.2658 9518TIP3 H299454 8.170 4.640 3.673 -0.0248 1.4376 0.8687 9519TIP3 OH299455 4.024 1.623 12.167 0.0366 -0.4593 0.3488 9519TIP3 H199456 4.118 1.629 12.154 0.0630 0.5244 0.8773 9519TIP3 H299457 3.986 1.672 12.094 0.0513 1.4525 1.5461 9520TIP3 OH299458 10.196 7.887 4.444 0.1588 -0.4051 -0.1927 9520TIP3 H199459 10.251 7.951 4.400 -0.9321 -0.9415 -2.4909 9520TIP3 H299460 10.155 7.837 4.373 -0.3180 -2.5535 1.4803 9521TIP3 OH299461 2.633 3.506 3.386 -0.4717 -0.4091 -1.1309 9521TIP3 H199462 2.595 3.425 3.352 0.6150 -0.8677 -1.3059 9521TIP3 H299463 2.727 3.489 3.390 -0.3904 0.1598 0.6647 9522TIP3 OH299464 3.967 10.521 4.684 -0.1356 -0.6630 -0.1420 9522TIP3 H199465 3.896 10.537 4.746 -0.2960 -1.3862 -0.1331 9522TIP3 H299466 3.946 10.577 4.609 -0.8851 -1.1087 -0.2707 9523TIP3 OH299467 1.801 11.287 11.502 0.9460 0.2750 -0.0396 9523TIP3 H199468 1.732 11.221 11.509 1.9974 -0.8391 0.1276 9523TIP3 H299469 1.759 11.360 11.455 -0.2367 -0.5035 -0.2438 9524TIP3 OH299470 5.859 1.774 14.641 0.4116 -0.1213 0.0161 9524TIP3 H199471 5.928 1.738 14.697 0.4772 0.0003 0.0141 9524TIP3 H299472 5.904 1.834 14.582 0.5655 -1.3471 -1.1586 9525TIP3 OH299473 0.553 0.342 1.351 0.6813 -0.2356 0.1145 9525TIP3 H199474 0.645 0.333 1.375 0.5884 -0.9843 0.2335 9525TIP3 H299475 0.536 0.267 1.294 0.1980 0.0171 -0.0842 9526TIP3 OH299476 7.422 0.122 9.827 0.1232 0.5245 0.2130 9526TIP3 H199477 7.499 0.163 9.788 0.7406 0.5337 1.4184 9526TIP3 H299478 7.374 0.086 9.752 1.1692 0.7283 -0.5748 9527TIP3 OH299479 11.616 4.322 9.817 -0.3920 -0.1182 -0.1092 9527TIP3 H199480 11.557 4.374 9.872 1.4521 2.4355 -0.3550 9527TIP3 H299481 11.654 4.385 9.756 0.6668 -2.1361 -1.6667 9528TIP3 OH299482 6.429 1.321 9.600 -0.3555 0.1151 0.3024 9528TIP3 H199483 6.361 1.384 9.576 -1.2532 -0.4009 1.4245 9528TIP3 H299484 6.385 1.256 9.654 0.8688 -0.6727 0.4098 9529TIP3 OH299485 11.649 9.525 5.120 -0.7960 0.1753 0.0491 9529TIP3 H199486 11.672 9.520 5.212 0.1057 -0.3086 -0.1863 9529TIP3 H299487 11.708 9.590 5.083 -1.7717 1.0503 -0.0265 9530TIP3 OH299488 11.943 6.496 11.349 -0.1131 -0.0494 0.1724 9530TIP3 H199489 11.938 6.408 11.311 -1.2604 -0.2659 0.7782 9530TIP3 H299490 11.993 6.547 11.285 0.0438 -0.9859 -0.4719 9531TIP3 OH299491 5.655 2.515 13.158 -0.0764 0.1501 -0.1016 9531TIP3 H199492 5.646 2.472 13.243 2.2041 -0.7641 -0.2583 9531TIP3 H299493 5.586 2.581 13.157 -0.8117 -0.5128 2.0201 9532TIP3 OH299494 3.584 8.039 3.445 0.4123 0.1521 -0.9580 9532TIP3 H199495 3.671 8.062 3.411 0.6172 1.3513 0.2692 9532TIP3 H299496 3.596 7.953 3.485 0.7100 -0.2688 -1.9419 9533TIP3 OH299497 1.688 9.213 10.770 0.5645 -0.1397 0.2368 9533TIP3 H199498 1.623 9.198 10.702 -0.9000 1.4604 1.2138 9533TIP3 H299499 1.690 9.308 10.781 1.3867 -0.3103 1.8429 9534TIP3 OH299500 8.634 3.982 13.595 0.5761 -0.3847 -0.2695 9534TIP3 H199501 8.573 4.019 13.659 1.4855 -1.2358 1.1544 9534TIP3 H299502 8.689 3.923 13.646 1.5915 -0.8165 -1.7925 9535TIP3 OH299503 6.613 5.160 15.422 0.2411 0.4686 0.1009 9535TIP3 H199504 6.688 5.220 15.416 0.2435 0.6601 1.5899 9535TIP3 H299505 6.632 5.106 0.038 0.0782 -1.2527 -1.0159 9536TIP3 OH299506 1.046 1.111 15.030 -0.1798 -0.5060 0.0432 9536TIP3 H199507 1.035 1.197 14.989 -0.8277 -0.0430 1.1325 9536TIP3 H299508 0.993 1.051 14.978 1.7788 -0.6718 -1.8982 9537TIP3 OH299509 4.693 6.214 14.596 0.6332 -0.5251 1.0115 9537TIP3 H199510 4.619 6.158 14.572 -1.8984 2.6585 0.6957 9537TIP3 H299511 4.742 6.226 14.514 0.3851 -1.1224 0.7734 9538TIP3 OH299512 8.976 10.104 10.078 -0.0648 1.0425 -0.3331 9538TIP3 H199513 8.982 10.199 10.093 0.7491 0.8150 0.9376 9538TIP3 H299514 8.884 10.088 10.059 -0.3414 1.9877 0.1553 9539TIP3 OH299515 6.541 1.618 15.331 -0.0157 0.0705 0.2186 9539TIP3 H199516 6.581 1.531 15.338 -1.1659 -0.5094 -0.0207 9539TIP3 H299517 6.544 1.638 15.237 -2.6625 -1.2295 -0.2645 9540TIP3 OH299518 2.677 0.050 12.892 -0.7045 0.1355 -0.2058 9540TIP3 H199519 2.626 12.120 12.831 -0.2032 -0.5968 -0.0031 9540TIP3 H299520 2.622 0.057 12.970 -1.1538 0.6900 -0.5652 9541TIP3 OH299521 9.329 8.944 4.605 -0.0378 0.1006 -0.7958 9541TIP3 H199522 9.261 8.980 4.662 -0.4389 0.7929 -1.6875 9541TIP3 H299523 9.396 8.912 4.665 -1.6877 -1.7706 0.1718 9542TIP3 OH299524 0.541 7.108 10.559 0.1894 -0.1813 -0.1582 9542TIP3 H199525 0.445 7.106 10.561 0.2043 -1.6691 0.3770 9542TIP3 H299526 0.568 7.045 10.626 1.5828 1.6274 1.1103 9543TIP3 OH299527 7.330 11.538 0.846 -0.1277 -0.7600 -0.0419 9543TIP3 H199528 7.238 11.561 0.862 -0.4598 -1.7895 -0.3741 9543TIP3 H299529 7.377 11.621 0.851 -1.0871 -0.2111 0.0906 9544TIP3 OH299530 8.407 9.325 0.636 0.0245 0.0390 -0.1863 9544TIP3 H199531 8.378 9.344 0.547 1.8645 -0.8328 -1.0294 9544TIP3 H299532 8.496 9.361 0.641 0.1866 -0.4664 1.0885 9545TIP3 OH299533 5.217 0.841 13.653 -0.1290 -0.1459 0.5361 9545TIP3 H199534 5.237 0.919 13.706 -0.2398 -1.0629 1.9943 9545TIP3 H299535 5.223 0.768 13.715 -1.8373 -1.1113 -0.3666 9546TIP3 OH299536 10.757 0.352 14.718 0.7717 0.1816 -0.8575 9546TIP3 H199537 10.742 0.258 14.713 -0.1208 0.2831 -0.2326 9546TIP3 H299538 10.684 0.391 14.670 -0.7459 0.6627 1.7111 9547TIP3 OH299539 9.728 7.371 12.568 -0.3616 0.1016 0.2748 9547TIP3 H199540 9.767 7.454 12.539 0.2313 -0.0498 0.6324 9547TIP3 H299541 9.777 7.304 12.521 -0.9439 -0.0409 -0.1277 9548TIP3 OH299542 2.612 9.362 0.130 0.1155 -0.2194 -0.2468 9548TIP3 H199543 2.674 9.356 0.202 0.1469 1.5157 -0.0809 9548TIP3 H299544 2.549 9.292 0.146 1.1281 -1.0053 0.4440 9549TIP3 OH299545 4.610 1.093 1.844 0.3611 -0.3231 -0.3393 9549TIP3 H199546 4.600 1.148 1.922 -4.4566 -3.6099 1.8140 9549TIP3 H299547 4.655 1.014 1.876 -1.4383 -1.5963 -0.8240 9550TIP3 OH299548 4.607 5.357 3.847 -0.3717 0.1875 0.3628 9550TIP3 H199549 4.519 5.382 3.878 -0.3379 1.4169 -0.4488 9550TIP3 H299550 4.649 5.317 3.923 -1.3328 0.3878 1.0168 9551TIP3 OH299551 4.703 2.235 1.521 -0.3851 0.3635 0.1247 9551TIP3 H199552 4.666 2.192 1.598 0.1976 -0.1805 0.1052 9551TIP3 H299553 4.786 2.271 1.552 -0.1425 0.1290 -0.2576 9552TIP3 OH299554 6.348 10.460 10.569 0.4110 0.6692 0.0469 9552TIP3 H199555 6.412 10.499 10.509 1.7432 -1.2969 0.1289 9552TIP3 H299556 6.284 10.531 10.584 1.0545 1.8226 -2.1768 9553TIP3 OH299557 10.169 7.111 1.504 -0.1274 0.2147 -0.3904 9553TIP3 H199558 10.172 7.052 1.580 -0.2877 0.6276 -0.0570 9553TIP3 H299559 10.202 7.194 1.537 0.0925 0.3160 -0.8580 9554TIP3 OH299560 2.365 9.163 3.687 0.3762 0.3930 0.2850 9554TIP3 H199561 2.338 9.071 3.690 1.1085 0.1520 -0.2624 9554TIP3 H299562 2.451 9.162 3.644 0.3306 1.3482 0.1434 9555TIP3 OH299563 8.492 3.912 4.801 -0.1028 -0.5998 0.3867 9555TIP3 H199564 8.411 3.916 4.749 -0.4714 -1.0333 0.9071 9555TIP3 H299565 8.540 3.839 4.763 0.1827 -0.1618 -0.1081 9556TIP3 OH299566 8.917 0.717 15.200 0.1744 -0.6566 -0.0989 9556TIP3 H199567 8.870 0.641 15.165 0.2468 -0.8780 0.2721 9556TIP3 H299568 8.955 0.686 15.282 -1.6976 0.3934 1.2414 9557TIP3 OH299569 11.778 11.131 4.778 -0.8698 0.0493 0.0703 9557TIP3 H199570 11.795 11.092 4.692 0.7505 0.7600 0.0299 9557TIP3 H299571 11.858 11.114 4.827 -1.7961 -0.3821 1.4669 9558TIP3 OH299572 2.770 9.057 2.162 -0.0289 0.0978 -0.5928 9558TIP3 H199573 2.696 9.086 2.108 -0.2706 -0.0273 -0.3311 9558TIP3 H299574 2.757 9.102 2.246 -1.1249 -1.7230 0.2770 9559TIP3 OH299575 2.360 0.021 11.597 -0.3410 0.0880 -1.0032 9559TIP3 H199576 2.451 0.009 11.570 -0.2377 2.3024 -1.8665 9559TIP3 H299577 2.317 0.059 11.520 -2.4958 -2.4862 -1.2393 9560TIP3 OH299578 1.569 2.642 1.776 0.4969 0.8719 -0.0786 9560TIP3 H199579 1.612 2.652 1.861 -2.0367 0.7434 1.3391 9560TIP3 H299580 1.607 2.563 1.738 3.2280 2.0997 -0.1456 9561TIP3 OH299581 10.798 0.824 4.934 0.3486 -0.2702 -0.0065 9561TIP3 H199582 10.756 0.821 5.020 0.8862 -0.5954 0.2444 9561TIP3 H299583 10.819 0.733 4.915 -1.9395 -0.5704 -1.5609 9562TIP3 OH299584 8.009 4.429 9.614 -0.2098 0.4084 -0.3010 9562TIP3 H199585 7.941 4.447 9.549 -1.8439 -0.4681 1.1017 9562TIP3 H299586 7.996 4.338 9.639 0.4505 0.6848 1.1711 9563TIP3 OH299587 9.995 1.060 3.190 -0.0735 -0.7815 -0.3220 9563TIP3 H199588 10.035 1.147 3.180 -0.7807 -0.4314 -0.2059 9563TIP3 H299589 9.977 1.032 3.100 0.9531 -1.2042 -0.4113 9564TIP3 OH299590 3.798 6.763 1.890 0.2742 0.5968 0.4694 9564TIP3 H199591 3.751 6.688 1.926 -0.4628 1.7283 1.9704 9564TIP3 H299592 3.801 6.747 1.795 -3.8757 0.7919 0.1175 9565TIP3 OH299593 1.701 2.240 11.843 0.0053 0.2485 -0.1336 9565TIP3 H199594 1.725 2.200 11.927 -0.2676 -0.5765 -0.4360 9565TIP3 H299595 1.623 2.191 11.815 0.1368 0.4658 -0.9044 9566TIP3 OH299596 7.074 8.211 10.473 -0.6328 -0.2001 -0.6578 9566TIP3 H199597 7.152 8.262 10.497 -1.8458 1.2900 0.3229 9566TIP3 H299598 7.108 8.125 10.450 1.3332 0.4962 -0.5561 9567TIP3 OH299599 3.496 1.946 15.159 -0.0477 -0.5247 -0.4056 9567TIP3 H199600 3.552 1.869 15.152 1.2476 0.4782 -1.8195 9567TIP3 H299601 3.554 2.020 15.142 -1.0506 0.8875 1.8769 9568TIP3 OH299602 4.417 3.170 2.207 -0.4635 0.6169 -0.2141 9568TIP3 H199603 4.440 3.243 2.264 -0.1992 0.7298 -0.4662 9568TIP3 H299604 4.435 3.201 2.119 1.0728 -0.2521 -0.2512 9569TIP3 OH299605 8.114 4.910 12.183 0.1688 0.2549 -0.0453 9569TIP3 H199606 8.100 5.001 12.154 0.3569 -0.0222 -1.0389 9569TIP3 H299607 8.087 4.857 12.108 0.7210 -0.4853 0.2721 9570TIP3 OH299608 3.827 1.938 3.435 -0.1503 0.2750 -0.1466 9570TIP3 H199609 3.891 2.008 3.423 -2.0993 2.1572 -0.2450 9570TIP3 H299610 3.848 1.873 3.368 0.7240 1.5699 -1.1600 9571TIP3 OH299611 6.804 5.318 3.053 -0.1121 -0.2095 -0.5626 9571TIP3 H199612 6.747 5.343 3.126 0.9598 -0.8693 0.5295 9571TIP3 H299613 6.856 5.397 3.036 1.0600 -0.6517 0.7800 9572TIP3 OH299614 8.434 1.404 1.260 -0.4086 -0.5154 0.0725 9572TIP3 H199615 8.521 1.383 1.225 -0.8896 -1.2958 -0.6731 9572TIP3 H299616 8.453 1.450 1.342 0.7104 -0.7292 -0.0419 9573TIP3 OH299617 7.107 9.145 9.735 -0.1414 0.2043 0.3480 9573TIP3 H199618 7.100 9.151 9.640 -0.9668 2.2531 0.4852 9573TIP3 H299619 7.161 9.067 9.750 -0.7721 -0.7147 -1.7442 9574TIP3 OH299620 6.103 2.447 12.933 -0.0855 0.4285 0.1795 9574TIP3 H199621 6.007 2.447 12.937 -0.0899 -0.7611 0.6564 9574TIP3 H299622 6.124 2.501 12.856 -1.2677 -1.4158 -1.5575 9575TIP3 OH299623 9.081 5.388 12.731 0.4604 0.3553 0.3198 9575TIP3 H199624 9.060 5.342 12.812 1.8751 1.4285 1.3609 9575TIP3 H299625 9.176 5.398 12.733 0.3425 2.0665 -0.5273 9576TIP3 OH299626 5.586 4.635 3.128 -0.1119 -0.0550 -0.1228 9576TIP3 H199627 5.558 4.559 3.076 -0.3698 -0.0514 0.0145 9576TIP3 H299628 5.542 4.624 3.212 -0.5475 0.5184 -0.2756 9577TIP3 OH299629 2.957 7.705 1.865 0.5676 -0.2069 0.2503 9577TIP3 H199630 2.964 7.610 1.876 0.7456 -0.0379 1.8851 9577TIP3 H299631 3.023 7.741 1.925 2.3027 0.9347 -2.1694 9578TIP3 OH299632 0.085 2.261 6.171 0.3502 -0.0583 -0.2475 9578TIP3 H199633 0.114 2.184 6.221 0.2647 0.6060 0.8502 9578TIP3 H299634 0.157 2.279 6.111 0.7857 -0.4036 0.1663 9579TIP3 OH299635 0.297 10.968 1.332 0.0410 -0.8198 -0.4606 9579TIP3 H199636 0.350 11.036 1.292 0.8336 -1.7965 -1.1190 9579TIP3 H299637 0.336 10.954 1.418 -1.5360 1.1339 0.6817 9580TIP3 OH299638 3.929 1.713 14.267 -0.1147 -0.2559 -0.0689 9580TIP3 H199639 3.857 1.673 14.315 0.1340 1.1816 1.6211 9580TIP3 H299640 4.008 1.673 14.305 0.0490 0.2276 0.1154 9581TIP3 OH299641 7.429 11.701 14.308 0.2181 -0.3250 0.4699 9581TIP3 H199642 7.475 11.726 14.389 2.6417 -1.5192 -0.4165 9581TIP3 H299643 7.368 11.632 14.336 1.0798 -0.7821 1.3064 9582TIP3 OH299644 9.548 2.554 12.891 0.4946 -0.8298 -0.5961 9582TIP3 H199645 9.629 2.503 12.899 0.5101 -0.8548 -0.9190 9582TIP3 H299646 9.520 2.568 12.982 1.0126 -0.5717 -0.4709 9583TIP3 OH299647 9.486 3.695 13.735 -0.4538 -0.0055 -0.3005 9583TIP3 H199648 9.570 3.683 13.691 -0.2687 -1.3368 0.3481 9583TIP3 H299649 9.502 3.766 13.797 1.2177 -2.2267 2.0594 9584TIP3 OH299650 10.097 8.769 10.250 0.8912 0.2095 0.5733 9584TIP3 H199651 10.035 8.726 10.309 0.7316 0.2954 0.4656 9584TIP3 H299652 10.063 8.752 10.162 1.5023 -0.5230 0.4581 9585TIP3 OH299653 5.450 6.961 14.559 0.5049 -0.2085 -0.6148 9585TIP3 H199654 5.542 6.936 14.567 0.4574 0.0940 1.1334 9585TIP3 H299655 5.406 6.880 14.530 1.2526 -0.4316 -1.1710 9586TIP3 OH299656 6.616 9.664 10.979 0.6313 0.2017 -0.1976 9586TIP3 H199657 6.530 9.667 10.936 -0.6220 0.5303 2.1470 9586TIP3 H299658 6.627 9.573 11.004 0.3198 0.3809 0.6418 9587TIP3 OH299659 10.482 2.611 2.946 0.5329 -0.3048 -0.0309 9587TIP3 H199660 10.550 2.549 2.920 0.9811 0.2475 -0.2024 9587TIP3 H299661 10.458 2.585 3.034 -0.0010 -1.3427 -0.4721 9588TIP3 OH299662 0.165 3.977 3.179 0.0349 0.5641 -0.1691 9588TIP3 H199663 0.137 4.015 3.096 0.8200 -1.6529 -1.5549 9588TIP3 H299664 0.146 3.884 3.170 1.6095 0.0200 1.5080 9589TIP3 OH299665 8.511 9.459 12.014 -0.3970 -0.4073 0.5595 9589TIP3 H199666 8.419 9.478 11.994 0.0837 2.2596 0.5699 9589TIP3 H299667 8.559 9.533 11.977 1.8100 -1.9179 0.2576 9590TIP3 OH299668 2.389 7.214 0.630 0.2679 0.1377 -0.2546 9590TIP3 H199669 2.329 7.203 0.555 1.0014 0.1980 -0.8626 9590TIP3 H299670 2.367 7.300 0.665 -1.9086 -0.9421 1.2793 9591TIP3 OH299671 0.544 2.945 1.253 0.1382 -0.3667 0.0295 9591TIP3 H199672 0.486 3.018 1.232 0.3770 -0.2165 -0.1113 9591TIP3 H299673 0.622 2.960 1.199 -1.2252 -2.6683 -2.9396 9592TIP3 OH299674 10.834 1.812 1.581 -0.1787 -0.1105 -0.2040 9592TIP3 H199675 10.786 1.731 1.593 -1.2124 0.6812 1.3024 9592TIP3 H299676 10.768 1.881 1.584 0.9952 1.0644 2.5300 9593TIP3 OH299677 6.374 9.298 1.390 -0.0537 -0.2742 0.0247 9593TIP3 H199678 6.430 9.234 1.346 0.4556 0.8223 -0.9683 9593TIP3 H299679 6.291 9.296 1.342 0.0062 -0.1012 -0.0866 9594TIP3 OH299680 8.046 1.351 10.552 0.6527 -0.3313 0.2636 9594TIP3 H199681 8.126 1.299 10.553 0.7040 -0.2810 2.3963 9594TIP3 H299682 8.012 1.341 10.462 1.4022 -2.8668 0.1827 9595TIP3 OH299683 3.331 11.388 10.088 -0.4761 0.5183 -0.0106 9595TIP3 H199684 3.285 11.463 10.050 0.3769 1.0791 0.0264 9595TIP3 H299685 3.283 11.369 10.168 -0.2511 1.5464 0.3897 9596TIP3 OH299686 10.264 10.943 10.595 0.0626 -0.0327 0.1608 9596TIP3 H199687 10.296 10.953 10.505 -2.1385 1.7065 -0.5211 9596TIP3 H299688 10.213 10.862 10.593 -0.8422 0.5274 -0.4904 9597TIP3 OH299689 2.166 1.208 14.287 1.2331 0.1670 -0.4702 9597TIP3 H199690 2.117 1.134 14.253 -1.6274 1.3515 0.7101 9597TIP3 H299691 2.134 1.219 14.377 1.7476 2.6433 -0.5085 9598TIP3 OH299692 6.657 3.067 13.735 0.0298 0.7544 -0.1229 9598TIP3 H199693 6.743 3.095 13.702 -0.6662 0.1537 -2.6450 9598TIP3 H299694 6.595 3.113 13.679 -1.2270 -1.2313 -0.4330 9599TIP3 OH299695 2.881 5.057 11.560 -0.6547 0.4017 0.3327 9599TIP3 H199696 2.795 5.084 11.592 -1.8078 1.5384 -3.2434 9599TIP3 H299697 2.905 5.124 11.496 1.2046 -1.7374 -1.3889 9600TIP3 OH299698 7.829 3.982 11.569 0.1949 0.8942 -0.7055 9600TIP3 H199699 7.859 3.895 11.542 -0.5289 0.3692 0.1275 9600TIP3 H299700 7.860 3.990 11.660 -1.1235 0.8350 -0.2331 9601TIP3 OH299701 1.611 10.685 0.928 0.0748 -0.1694 0.6580 9601TIP3 H199702 1.523 10.723 0.927 -0.1256 -0.5831 1.3219 9601TIP3 H299703 1.598 10.597 0.892 0.3240 -0.0246 0.2140 9602TIP3 OH299704 7.354 11.753 12.932 0.3004 0.3038 -0.0974 9602TIP3 H199705 7.302 11.795 13.001 2.0230 -0.6410 1.8859 9602TIP3 H299706 7.290 11.703 12.882 -0.8990 0.1838 1.4628 9603TIP3 OH299707 3.979 10.273 6.070 0.3165 -0.2209 0.1994 9603TIP3 H199708 4.074 10.262 6.072 0.4051 0.2586 -0.7537 9603TIP3 H299709 3.953 10.279 6.162 1.2921 0.3509 0.4425 9604TIP3 OH299710 11.112 2.614 3.388 0.0685 -0.0320 0.4118 9604TIP3 H199711 11.159 2.556 3.328 -0.1091 1.0588 -0.8451 9604TIP3 H299712 11.168 2.619 3.466 0.1611 -1.7255 0.4906 9605TIP3 OH299713 3.155 11.795 0.904 -0.3457 0.2260 -0.0213 9605TIP3 H199714 3.188 11.716 0.860 2.2402 1.3612 -0.3003 9605TIP3 H299715 3.096 11.835 0.840 1.2160 0.3987 -1.4334 9606TIP3 OH299716 5.992 5.861 1.655 0.0346 -0.1892 0.2785 9606TIP3 H199717 5.932 5.931 1.627 -0.2947 0.1001 1.6190 9606TIP3 H299718 5.952 5.826 1.735 -0.0888 -2.3112 -0.6544 9607TIP3 OH299719 10.080 1.172 11.090 -0.3871 -0.1147 0.5562 9607TIP3 H199720 9.999 1.195 11.136 -0.2364 2.5547 -0.3641 9607TIP3 H299721 10.056 1.174 10.997 0.1214 -2.0956 0.3303 9608TIP3 OH299722 11.023 5.171 12.719 0.2173 0.1375 -0.0258 9608TIP3 H199723 11.037 5.156 12.812 3.8451 1.6584 -0.1553 9608TIP3 H299724 11.032 5.084 12.679 -1.0089 -0.4686 0.9458 9609TIP3 OH299725 2.909 2.741 12.852 -0.7936 -0.1644 -0.0983 9609TIP3 H199726 2.981 2.709 12.799 -0.3633 0.2833 0.2042 9609TIP3 H299727 2.850 2.785 12.790 -1.1704 -1.1364 -0.4485 9610TIP3 OH299728 11.133 3.210 12.519 -0.2420 -0.2210 0.7949 9610TIP3 H199729 11.041 3.212 12.543 -0.6138 1.6856 -0.5518 9610TIP3 H299730 11.141 3.275 12.449 2.0425 -0.6643 0.5593 9611TIP3 OH299731 4.278 2.102 0.262 -0.6175 0.0656 0.3002 9611TIP3 H199732 4.231 2.185 0.266 0.5068 0.7521 -0.2892 9611TIP3 H299733 4.249 2.054 0.340 -1.5319 0.8654 0.4635 9612TIP3 OH299734 6.833 4.258 2.423 0.1859 -0.2700 -0.0492 9612TIP3 H199735 6.914 4.296 2.391 -0.1510 -0.0200 -0.6124 9612TIP3 H299736 6.796 4.326 2.480 0.1526 -0.2112 -0.1413 9613TIP3 OH299737 0.334 11.572 1.933 -0.3278 -0.1916 0.7466 9613TIP3 H199738 0.288 11.500 1.888 0.7880 -0.5507 0.1500 9613TIP3 H299739 0.420 11.536 1.953 0.2658 1.0074 0.3889 9614TIP3 OH299740 4.732 11.245 14.424 0.2529 -0.3869 0.1088 9614TIP3 H199741 4.656 11.197 14.393 -1.2343 1.5091 0.6477 9614TIP3 H299742 4.735 11.323 14.368 3.3156 -1.5226 -1.5777 9615TIP3 OH299743 8.831 1.047 1.688 0.4178 0.6314 -0.2568 9615TIP3 H199744 8.869 1.113 1.630 -1.6997 0.6032 -1.7581 9615TIP3 H299745 8.751 1.018 1.644 0.6726 -2.1651 0.8625 9616TIP3 OH299746 5.113 2.330 1.802 -0.4353 -0.3380 -0.0306 9616TIP3 H199747 5.192 2.280 1.822 -0.1680 0.9927 2.6951 9616TIP3 H299748 5.141 2.422 1.805 -2.2835 0.2400 2.3920 9617TIP3 OH299749 11.030 1.462 14.016 0.2475 -0.3999 -0.6577 9617TIP3 H199750 11.108 1.506 14.051 0.2463 0.0191 -1.1693 9617TIP3 H299751 10.975 1.446 14.092 1.1620 -1.3755 -0.1762 9618TIP3 OH299752 2.129 1.036 12.993 -0.0643 0.1722 0.1451 9618TIP3 H199753 2.088 0.995 13.068 -1.0460 -0.5263 -0.7400 9618TIP3 H299754 2.092 1.124 12.991 0.0638 0.2370 0.5487 9619TIP3 OH299755 2.056 3.894 11.851 0.3756 -0.5264 -0.3342 9619TIP3 H199756 1.982 3.863 11.799 1.5506 -2.0654 -1.1815 9619TIP3 H299757 2.101 3.957 11.794 -0.5907 0.8852 0.4171 9620TIP3 OH299758 3.064 8.964 3.300 0.0299 -0.6786 -0.1025 9620TIP3 H199759 3.018 9.009 3.371 2.1143 0.6018 0.5096 9620TIP3 H299760 3.016 8.989 3.221 0.9870 2.6362 0.2062 9621TIP3 OH299761 4.137 0.808 9.943 -0.8937 -0.2856 -0.1703 9621TIP3 H199762 4.072 0.761 9.995 -0.8855 0.4482 0.5216 9621TIP3 H299763 4.216 0.805 9.996 0.0881 -2.3799 -1.6101 9622TIP3 OH299764 8.442 4.693 10.537 0.3966 0.0125 -0.2814 9622TIP3 H199765 8.433 4.705 10.442 3.3140 0.4335 -0.6003 9622TIP3 H299766 8.404 4.772 10.575 -1.0655 -0.2894 -1.0415 9623TIP3 OH299767 5.456 6.065 12.139 0.3218 0.4052 -0.0162 9623TIP3 H199768 5.372 6.036 12.103 1.3684 -0.6346 -1.8011 9623TIP3 H299769 5.455 6.038 12.230 -0.7591 -0.8183 -0.3693 9624TIP3 OH299770 6.878 8.749 1.175 -0.6337 -0.5088 0.6845 9624TIP3 H199771 6.829 8.824 1.140 0.2807 1.9938 4.2453 9624TIP3 H299772 6.962 8.751 1.129 -1.5024 -0.9336 -0.9823 9625TIP3 OH299773 5.598 3.459 12.588 -0.3492 0.4399 0.0269 9625TIP3 H199774 5.672 3.474 12.646 -0.1876 2.2521 -0.5710 9625TIP3 H299775 5.603 3.531 12.525 -1.2528 -0.7404 -1.4557 9626TIP3 OH299776 2.952 1.047 4.339 0.2382 0.5618 0.0283 9626TIP3 H199777 2.870 1.065 4.384 -0.8248 -2.8709 -0.2573 9626TIP3 H299778 3.019 1.056 4.406 -0.5255 1.9260 0.6356 9627TIP3 OH299779 0.916 10.574 3.557 0.3927 -0.0139 0.0355 9627TIP3 H199780 0.999 10.622 3.548 0.5796 -0.3592 -0.1052 9627TIP3 H299781 0.853 10.627 3.508 0.5561 0.1882 0.0395 9628TIP3 OH299782 0.071 4.653 10.359 0.2998 -0.5844 -0.2255 9628TIP3 H199783 0.144 4.632 10.302 -0.0266 0.5203 -1.0831 9628TIP3 H299784 0.081 4.594 10.434 1.4063 -1.2315 -0.8616 9629TIP3 OH299785 0.581 9.634 3.095 -0.1233 0.2137 0.0797 9629TIP3 H199786 0.597 9.657 3.187 -0.1964 0.9476 -0.0882 9629TIP3 H299787 0.605 9.713 3.046 -1.3519 0.2811 -0.4266 9630TIP3 OH299788 10.876 3.393 1.032 -0.4068 -0.1293 0.0462 9630TIP3 H199789 10.834 3.425 0.952 1.3119 -1.9793 -1.7099 9630TIP3 H299790 10.833 3.309 1.049 -0.2891 -0.0656 0.6671 9631TIP3 OH299791 5.891 3.532 14.248 0.2477 0.8352 0.7482 9631TIP3 H199792 5.800 3.516 14.221 0.5058 -3.3164 1.7541 9631TIP3 H299793 5.941 3.533 14.166 -0.5997 3.6699 0.1350 9632TIP3 OH299794 9.000 0.946 3.778 -0.2178 -0.4905 0.3486 9632TIP3 H199795 9.000 0.869 3.721 -1.7948 -0.1726 -0.1160 9632TIP3 H299796 9.033 1.017 3.723 -0.7884 -0.3983 0.1144 9633TIP3 OH299797 9.207 8.843 6.161 0.2876 0.0541 -0.1601 9633TIP3 H199798 9.299 8.870 6.151 0.6147 -1.0684 -0.3193 9633TIP3 H299799 9.212 8.753 6.194 -0.7632 -0.0721 -0.3145 9634TIP3 OH299800 0.542 5.271 4.226 0.3436 -0.2954 0.0290 9634TIP3 H199801 0.519 5.263 4.133 -0.9652 1.3400 0.1508 9634TIP3 H299802 0.593 5.352 4.230 -1.9437 1.2107 1.0326 9635TIP3 OH299803 0.530 7.490 6.158 0.5479 0.0053 -0.0396 9635TIP3 H199804 0.446 7.468 6.117 1.0652 2.5418 -2.7983 9635TIP3 H299805 0.507 7.521 6.246 -1.3330 0.0961 -0.5341 9636TIP3 OH299806 5.803 4.088 5.512 -0.3797 0.3137 -0.6198 9636TIP3 H199807 5.778 4.083 5.604 0.9902 -1.6617 -0.2763 9636TIP3 H299808 5.849 4.005 5.495 2.1739 1.9021 -2.2090 9637TIP3 OH299809 9.171 11.547 2.288 -1.1618 0.3149 -0.6335 9637TIP3 H199810 9.210 11.508 2.210 -1.2949 -0.5667 -0.2669 9637TIP3 H299811 9.112 11.480 2.321 -1.2918 0.7791 0.0878 9638TIP3 OH299812 5.657 0.479 11.899 0.4276 -0.0911 -0.1086 9638TIP3 H199813 5.729 0.512 11.953 0.9366 0.5137 -1.1335 9638TIP3 H299814 5.598 0.553 11.889 -0.1273 -0.4643 0.3724 9639TIP3 OH299815 6.717 9.269 11.797 -0.0556 -0.4544 -0.2368 9639TIP3 H199816 6.645 9.307 11.746 -0.7572 -0.1078 0.9884 9639TIP3 H299817 6.674 9.226 11.871 1.0543 1.1281 1.4087 9640TIP3 OH299818 0.505 9.189 4.401 0.4397 0.1647 0.0182 9640TIP3 H199819 0.532 9.097 4.400 0.6450 0.1794 1.5633 9640TIP3 H299820 0.518 9.216 4.492 -0.6447 1.4203 -0.1853 9641TIP3 OH299821 7.515 7.516 12.697 0.2047 0.0425 -0.3066 9641TIP3 H199822 7.535 7.609 12.683 1.2210 -0.3683 -1.9772 9641TIP3 H299823 7.579 7.487 12.763 0.3644 0.3786 -0.3119 9642TIP3 OH299824 4.470 5.125 2.398 -0.4172 0.0358 0.5679 9642TIP3 H199825 4.510 5.078 2.325 -0.3551 -0.0842 0.6775 9642TIP3 H299826 4.444 5.209 2.361 -0.9731 -0.2692 0.2520 9643TIP3 OH299827 3.014 4.415 14.365 0.2289 -0.3737 -0.0774 9643TIP3 H199828 2.984 4.496 14.407 -1.6931 -1.5685 0.9864 9643TIP3 H299829 3.048 4.443 14.280 -0.2320 1.5644 0.3340 9644TIP3 OH299830 11.970 9.910 5.273 -0.0319 -0.0355 -0.1799 9644TIP3 H199831 12.037 9.905 5.341 1.0042 2.9607 -0.8579 9644TIP3 H299832 12.018 9.919 5.191 -1.2636 -0.1027 -0.9428 9645TIP3 OH299833 11.375 0.720 1.422 -0.0438 -0.3204 0.2007 9645TIP3 H199834 11.359 0.630 1.452 0.5370 0.3022 2.5624 9645TIP3 H299835 11.346 0.775 1.495 2.3338 1.2723 0.0571 9646TIP3 OH299836 6.811 5.278 10.242 0.1864 -0.0442 0.1153 9646TIP3 H199837 6.901 5.259 10.268 -0.3031 -0.2418 1.8331 9646TIP3 H299838 6.808 5.372 10.229 0.0225 0.4476 3.0134 9647TIP3 OH299839 10.961 8.084 14.456 0.6403 0.0474 0.1893 9647TIP3 H199840 10.958 7.993 14.426 1.9190 0.2697 -0.6924 9647TIP3 H299841 10.906 8.085 14.534 0.8612 -1.5512 0.4043 9648TIP3 OH299842 3.438 9.823 13.667 0.0745 0.5437 -0.2994 9648TIP3 H199843 3.449 9.913 13.638 -0.7012 0.4931 -0.7907 9648TIP3 H299844 3.468 9.770 13.594 -2.2532 0.4115 -1.2690 9649TIP3 OH299845 2.380 1.766 11.284 -0.3653 -0.0276 -0.4313 9649TIP3 H199846 2.387 1.849 11.331 -0.9473 0.2432 -0.7992 9649TIP3 H299847 2.413 1.785 11.196 2.1533 -0.9140 0.2428 9650TIP3 OH299848 0.021 6.093 14.918 -0.5949 0.0789 0.3125 9650TIP3 H199849 0.007 6.173 14.868 1.8203 0.7276 0.5441 9650TIP3 H299850 0.078 6.119 14.990 -1.4864 -1.4496 1.6262 9651TIP3 OH299851 8.858 8.460 1.119 0.1541 0.6173 -0.1619 9651TIP3 H199852 8.953 8.462 1.112 0.2846 -2.5083 -0.5819 9651TIP3 H299853 8.827 8.489 1.033 0.7239 1.0531 -0.2279 9652TIP3 OH299854 6.686 10.182 13.446 -0.1851 -0.2772 0.2391 9652TIP3 H199855 6.739 10.214 13.372 0.3610 1.7352 1.4009 9652TIP3 H299856 6.720 10.095 13.464 1.0771 0.0040 -0.6149 9653TIP3 OH299857 8.501 0.866 11.630 -0.4692 0.1931 0.6891 9653TIP3 H199858 8.534 0.835 11.714 1.1354 0.4590 0.1860 9653TIP3 H299859 8.527 0.958 11.627 0.2567 -0.0330 -0.4540 9654TIP3 OH299860 10.791 9.990 5.327 -0.3593 0.7015 -0.1447 9654TIP3 H199861 10.736 10.029 5.259 0.6197 -0.4143 -1.6337 9654TIP3 H299862 10.752 9.904 5.344 0.8760 -0.0996 -1.2156 9655TIP3 OH299863 2.098 1.040 12.407 -0.2859 0.5888 -0.2225 9655TIP3 H199864 2.108 0.945 12.417 0.3113 0.6245 -0.4389 9655TIP3 H299865 2.087 1.073 12.496 1.6766 0.5428 0.0864 9656TIP3 OH299866 10.053 4.317 14.295 0.1333 0.4032 -0.1393 9656TIP3 H199867 10.026 4.402 14.259 2.5396 1.1606 -0.3886 9656TIP3 H299868 10.131 4.294 14.245 -0.1589 -1.7196 0.3100 9657TIP3 OH299869 2.831 7.301 1.443 0.1773 0.3082 -0.2788 9657TIP3 H199870 2.837 7.206 1.443 1.8768 0.3841 0.6976 9657TIP3 H299871 2.771 7.321 1.371 0.6270 -1.4325 -1.1956 9658TIP3 OH299872 1.050 0.707 2.262 -0.0024 0.1489 0.5233 9658TIP3 H199873 1.024 0.771 2.195 0.7958 1.3371 1.3019 9658TIP3 H299874 1.026 0.622 2.225 -1.3015 0.9020 -0.4572 9659TIP3 OH299875 8.590 5.475 14.595 0.3390 -0.2010 -0.6029 9659TIP3 H199876 8.612 5.459 14.503 -0.5822 -1.0176 -0.7015 9659TIP3 H299877 8.606 5.391 14.638 -0.0746 -0.0719 -0.1940 9660TIP3 OH299878 2.074 11.787 4.759 -0.1725 -0.1381 0.2312 9660TIP3 H199879 2.126 11.857 4.720 0.6181 -1.4261 -1.1718 9660TIP3 H299880 2.094 11.790 4.852 2.7363 -0.7648 -0.2910 9661TIP3 OH299881 1.711 1.223 11.048 0.0684 0.1214 -0.1929 9661TIP3 H199882 1.684 1.266 10.968 -0.3428 -0.2429 -0.2555 9661TIP3 H299883 1.689 1.131 11.035 -0.1794 0.0894 0.4127 9662TIP3 OH299884 10.058 5.914 10.775 -0.0328 -0.3513 -0.7229 9662TIP3 H199885 10.082 5.867 10.695 -1.7912 -2.9130 0.1627 9662TIP3 H299886 9.963 5.916 10.774 -0.2527 -2.5814 2.3781 9663TIP3 OH299887 9.561 6.380 1.866 0.3043 0.7564 0.0759 9663TIP3 H199888 9.488 6.347 1.814 -0.5798 0.7528 1.2546 9663TIP3 H299889 9.619 6.305 1.878 -1.0715 -0.1099 1.7039 9664TIP3 OH299890 1.442 8.652 11.653 0.6422 0.6863 0.1837 9664TIP3 H199891 1.436 8.735 11.700 1.0647 0.4513 0.6652 9664TIP3 H299892 1.467 8.588 11.720 1.1486 0.3261 -0.3382 9665TIP3 OH299893 9.299 9.183 10.618 0.4524 0.1096 -0.3200 9665TIP3 H199894 9.205 9.172 10.634 -0.2963 1.5715 -3.0598 9665TIP3 H299895 9.335 9.208 10.703 -1.1992 -2.4081 1.2783 9666TIP3 OH299896 10.369 4.984 12.989 0.0669 -0.3457 -0.2666 9666TIP3 H199897 10.293 4.926 12.989 0.5983 -1.1925 -3.4596 9666TIP3 H299898 10.436 4.937 13.038 -0.5241 -0.9118 0.0072 9667TIP3 OH299899 8.539 2.481 12.065 0.3307 0.2436 0.1422 9667TIP3 H199900 8.453 2.442 12.050 0.2437 0.4897 0.0008 9667TIP3 H299901 8.586 2.415 12.116 0.2182 -0.0874 -0.1772 9668TIP3 OH299902 8.156 4.197 2.389 0.3213 0.0470 0.3381 9668TIP3 H199903 8.137 4.288 2.410 0.0218 0.0807 -0.0676 9668TIP3 H299904 8.236 4.177 2.438 1.3741 1.0431 -0.9214 9669TIP3 OH299905 6.928 9.258 14.723 0.0915 -0.1019 0.2180 9669TIP3 H199906 6.840 9.281 14.694 0.9275 1.3987 -1.2321 9669TIP3 H299907 6.987 9.303 14.663 1.8834 -0.0403 1.9097 9670TIP3 OH299908 2.165 6.696 14.989 0.8843 -0.2340 -0.0465 9670TIP3 H199909 2.187 6.785 14.960 -0.6406 0.3120 0.3838 9670TIP3 H299910 2.193 6.693 15.080 -0.1938 0.2577 0.3197 9671TIP3 OH299911 11.374 0.522 10.489 -0.2814 0.2342 -0.3035 9671TIP3 H199912 11.315 0.477 10.429 2.0140 -1.6105 -1.3210 9671TIP3 H299913 11.378 0.466 10.566 -1.6121 1.5525 0.7758 9672TIP3 OH299914 1.016 2.786 14.050 -0.7964 0.1850 -0.4673 9672TIP3 H199915 1.044 2.864 14.002 0.0122 0.5183 0.5239 9672TIP3 H299916 1.079 2.777 14.121 -0.2762 -1.9524 -1.1328 9673TIP3 OH299917 0.712 10.342 4.306 0.1494 -0.3721 0.1485 9673TIP3 H199918 0.648 10.275 4.280 -0.6681 -0.2863 1.8302 9673TIP3 H299919 0.754 10.367 4.224 -0.3088 -2.1423 -0.6848 9674TIP3 OH299920 11.230 6.885 5.087 0.2082 -0.6603 0.4749 9674TIP3 H199921 11.167 6.936 5.139 -0.0294 -0.7305 0.2611 9674TIP3 H299922 11.304 6.945 5.074 -0.7799 0.2774 -1.2442 9675TIP3 OH299923 2.106 9.892 1.034 -0.4551 -0.0506 -0.0863 9675TIP3 H199924 2.159 9.860 0.961 1.0040 0.4927 0.7042 9675TIP3 H299925 2.023 9.917 0.994 0.0222 -0.5064 -1.4231 9676TIP3 OH299926 10.225 10.123 1.223 -0.3977 0.6917 -0.6187 9676TIP3 H199927 10.137 10.136 1.259 -0.2120 -1.5217 0.8231 9676TIP3 H299928 10.267 10.209 1.230 -1.7362 1.2700 0.7347 9677TIP3 OH299929 2.872 2.988 14.020 -0.0274 1.1705 0.0817 9677TIP3 H199930 2.935 3.033 14.076 0.7913 3.2667 -2.3405 9677TIP3 H299931 2.860 3.046 13.945 0.2538 -2.1072 -2.7936 9678TIP3 OH299932 11.749 4.781 4.875 -0.6542 -0.2019 0.0857 9678TIP3 H199933 11.818 4.716 4.862 0.1794 0.9594 -1.8142 9678TIP3 H299934 11.769 4.821 4.959 -1.1392 -2.2626 1.2600 9679TIP3 OH299935 7.158 1.488 13.811 -0.0490 -0.2568 0.0215 9679TIP3 H199936 7.096 1.542 13.762 -0.3169 -1.7456 -1.3956 9679TIP3 H299937 7.217 1.453 13.744 0.7225 -0.9160 1.0084 9680TIP3 OH299938 5.285 11.057 13.616 -0.2912 0.6772 -0.5320 9680TIP3 H199939 5.311 11.132 13.669 -0.8476 -0.3025 1.2364 9680TIP3 H299940 5.368 11.015 13.592 0.0220 1.7957 -1.5130 9681TIP3 OH299941 9.548 3.851 13.478 -0.2751 0.5950 0.3586 9681TIP3 H199942 9.497 3.770 13.476 0.8845 -0.1509 0.2052 9681TIP3 H299943 9.503 3.908 13.416 0.5280 -0.9620 -1.7686 9682TIP3 OH299944 11.650 11.752 0.421 -0.8327 -0.3474 0.4180 9682TIP3 H199945 11.555 11.759 0.417 -0.8283 0.2357 -4.8569 9682TIP3 H299946 11.669 11.659 0.405 -0.4619 -0.3222 0.6723 9683TIP3 OH299947 9.181 3.772 9.713 -0.0594 -0.4444 -0.0861 9683TIP3 H199948 9.153 3.725 9.635 -0.2397 -0.2214 -0.1561 9683TIP3 H299949 9.189 3.863 9.685 3.2084 -0.8194 -0.7690 9684TIP3 OH299950 10.437 10.193 11.021 0.0947 -0.2927 -0.2144 9684TIP3 H199951 10.503 10.239 11.072 -0.1434 -1.1469 0.9214 9684TIP3 H299952 10.418 10.114 11.072 -1.0224 -0.5949 -1.0468 9685TIP3 OH299953 5.524 9.780 10.688 0.0216 0.9130 -0.1378 9685TIP3 H199954 5.508 9.863 10.732 0.2124 1.6473 -1.4031 9685TIP3 H299955 5.509 9.714 10.755 -0.5744 1.9422 0.7762 9686TIP3 OH299956 11.533 0.161 14.186 -0.0887 -0.2858 0.2804 9686TIP3 H199957 11.444 0.137 14.160 0.0893 -0.8336 0.1768 9686TIP3 H299958 11.554 0.103 14.260 -0.7984 1.6130 2.0758 9687TIP3 OH299959 10.148 1.661 4.207 -0.3047 0.6232 -0.5275 9687TIP3 H199960 10.146 1.753 4.180 2.3197 1.1521 0.7511 9687TIP3 H299961 10.084 1.654 4.278 -0.0210 1.6461 -0.1623 9688TIP3 OH299962 9.467 11.442 12.576 0.3032 0.2025 -0.1726 9688TIP3 H199963 9.380 11.482 12.580 -0.7860 -1.9571 -0.5783 9688TIP3 H299964 9.528 11.515 12.589 -1.4809 2.0829 -1.6683 9689TIP3 OH299965 6.296 11.452 11.739 0.0617 -0.4954 -0.0259 9689TIP3 H199966 6.215 11.400 11.732 -0.8959 0.8595 0.4875 9689TIP3 H299967 6.277 11.532 11.690 1.2296 -0.2840 -0.1551 9690TIP3 OH299968 0.923 4.415 1.482 -0.9918 -0.1292 0.3098 9690TIP3 H199969 0.893 4.339 1.431 -1.8887 0.0279 0.6004 9690TIP3 H299970 0.844 4.466 1.499 -0.9416 -0.7308 2.7875 9691TIP3 OH299971 8.764 8.935 10.473 -0.1044 0.6435 0.4839 9691TIP3 H199972 8.790 9.026 10.453 -3.0310 1.3185 -0.7475 9691TIP3 H299973 8.673 8.929 10.443 0.2808 -3.0107 -0.3785 9692TIP3 OH299974 5.160 11.667 14.748 -0.0537 -0.1679 0.0305 9692TIP3 H199975 5.067 11.688 14.734 0.3191 0.5016 -1.7424 9692TIP3 H299976 5.206 11.749 14.731 1.0854 -1.1872 -2.3096 9693TIP3 OH299977 10.201 3.393 2.972 0.0403 -0.0206 -0.2987 9693TIP3 H199978 10.133 3.343 2.927 -0.3361 -0.4389 0.7155 9693TIP3 H299979 10.281 3.343 2.958 -0.2249 -0.5996 0.1924 9694TIP3 OH299980 7.911 4.982 4.190 0.2497 -0.0192 -0.2070 9694TIP3 H199981 7.912 4.929 4.110 0.3852 -0.7057 0.2406 9694TIP3 H299982 7.821 4.974 4.222 0.6142 -1.1056 0.5880 9695TIP3 OH299983 4.240 1.985 14.711 -0.5015 0.0087 -0.0470 9695TIP3 H199984 4.182 2.056 14.739 0.3112 1.0786 -0.9645 9695TIP3 H299985 4.250 1.998 14.617 -0.6558 -1.5945 -0.3124 9696TIP3 OH299986 11.010 3.200 10.954 -0.9096 0.3245 0.1631 9696TIP3 H199987 10.992 3.111 10.982 -0.8968 0.9159 2.2456 9696TIP3 H299988 11.105 3.209 10.961 -0.7045 0.0405 -1.6814 9697TIP3 OH299989 8.456 5.892 8.825 -0.1498 0.3391 0.1748 9697TIP3 H199990 8.528 5.851 8.871 0.6236 0.9367 -0.4781 9697TIP3 H299991 8.493 5.919 8.741 -0.9806 1.1427 0.0441 9698TIP3 OH299992 0.427 7.637 12.368 -0.3276 0.5826 0.1051 9698TIP3 H199993 0.387 7.569 12.313 0.8400 0.4862 -0.6602 9698TIP3 H299994 0.517 7.607 12.382 0.0138 1.6482 0.2994 9699TIP3 OH299995 8.030 3.132 12.664 0.4039 -0.4210 -0.9077 9699TIP3 H199996 8.081 3.202 12.623 0.9852 -0.9009 -1.0156 9699TIP3 H299997 8.092 3.088 12.723 0.0311 -0.8125 -0.7988 9700TIP3 OH299998 7.025 4.832 12.886 -0.0319 0.0982 -0.4423 9700TIP3 H199999 7.090 4.871 12.827 -1.4422 2.0074 -0.8176 9700TIP3 H2 0 6.984 4.907 12.929 0.2064 -1.1897 2.2344 9701TIP3 OH2 1 1.922 4.729 4.013 -0.3059 0.7090 0.6847 9701TIP3 H1 2 1.961 4.745 4.100 -0.1940 -2.5192 1.3335 9701TIP3 H2 3 1.979 4.664 3.973 -2.1814 -0.2995 -0.4486 9702TIP3 OH2 4 8.183 9.987 11.200 0.5397 0.0386 -0.1972 9702TIP3 H1 5 8.187 10.033 11.116 2.6198 0.8654 0.2862 9702TIP3 H2 6 8.091 9.991 11.225 0.4463 3.2106 -0.6266 9703TIP3 OH2 7 1.541 4.826 12.577 0.0146 -0.3161 -0.3366 9703TIP3 H1 8 1.615 4.774 12.546 0.3809 0.3388 -0.5961 9703TIP3 H2 9 1.562 4.916 12.550 -1.7318 -0.3615 -2.0446 9704TIP3 OH2 10 7.448 10.260 3.473 1.0363 -0.6307 0.1844 9704TIP3 H1 11 7.429 10.341 3.520 -1.4722 -1.0713 0.0761 9704TIP3 H2 12 7.456 10.194 3.542 1.6172 -0.5395 0.2034 9705TIP3 OH2 13 2.989 9.346 12.710 0.1980 0.2910 0.4193 9705TIP3 H1 14 3.017 9.254 12.705 -1.8045 -0.4374 1.4631 9705TIP3 H2 15 3.063 9.395 12.674 1.0835 -1.7570 -0.7760 9706TIP3 OH2 16 0.203 8.925 14.919 -0.5173 -0.2283 0.5010 9706TIP3 H1 17 0.182 8.918 14.826 -0.5739 -0.9294 0.5638 9706TIP3 H2 18 0.133 8.980 14.955 -0.2334 0.4507 0.0505 9707TIP3 OH2 19 9.259 8.571 4.827 -0.1583 0.3963 -0.5580 9707TIP3 H1 20 9.343 8.578 4.781 0.0156 2.8680 0.0071 9707TIP3 H2 21 9.210 8.649 4.800 -1.6168 -0.1270 0.4432 9708TIP3 OH2 22 2.547 0.157 9.969 -0.0888 0.3396 0.8630 9708TIP3 H1 23 2.595 0.235 9.941 -0.5978 0.8743 1.4455 9708TIP3 H2 24 2.473 0.191 10.019 -0.0245 -0.5375 1.5837 9709TIP3 OH2 25 6.648 8.386 11.109 0.3584 -0.4034 -0.4684 9709TIP3 H1 26 6.686 8.341 11.034 -0.7085 -1.1103 -0.6172 9709TIP3 H2 27 6.640 8.318 11.176 -0.6963 -0.3100 -0.4761 9710TIP3 OH2 28 8.042 6.217 13.275 -0.6414 -0.0031 0.3612 9710TIP3 H1 29 8.039 6.302 13.317 1.2381 0.4400 -0.2715 9710TIP3 H2 30 8.031 6.235 13.182 -0.9833 -0.5442 0.2890 9711TIP3 OH2 31 5.149 3.496 0.948 0.0971 -0.2652 0.1058 9711TIP3 H1 32 5.205 3.422 0.923 1.5544 0.8062 0.0587 9711TIP3 H2 33 5.179 3.520 1.035 -2.4610 -1.6286 1.4672 9712TIP3 OH2 34 7.616 3.454 11.904 -0.4866 -0.3572 -0.7799 9712TIP3 H1 35 7.599 3.548 11.915 2.2579 0.5019 -2.4525 9712TIP3 H2 36 7.646 3.447 11.813 1.1268 -2.5118 -0.1684 9713TIP3 OH2 37 0.840 4.168 14.533 -0.8643 -0.1640 -0.1167 9713TIP3 H1 38 0.798 4.224 14.598 1.0597 0.9858 0.2098 9713TIP3 H2 39 0.837 4.218 14.452 0.1996 0.1217 0.0073 9714TIP3 OH2 40 1.102 11.575 4.858 0.5068 0.3572 -0.1048 9714TIP3 H1 41 1.104 11.611 4.947 0.7812 -3.4207 1.5873 9714TIP3 H2 42 1.193 11.579 4.828 0.6571 0.3339 0.3516 9715TIP3 OH2 43 9.899 5.253 0.669 0.3649 0.1039 0.1539 9715TIP3 H1 44 9.941 5.339 0.656 -0.8891 0.6100 -0.7599 9715TIP3 H2 45 9.923 5.203 0.591 -0.8657 0.4693 -0.4765 9716TIP3 OH2 46 6.455 2.972 5.252 -0.2128 0.0353 -0.4290 9716TIP3 H1 47 6.499 2.962 5.336 0.1523 0.5996 -0.5478 9716TIP3 H2 48 6.366 2.997 5.274 -0.0963 0.2635 -0.2068 9717TIP3 OH2 49 9.760 5.024 5.238 -0.2171 0.2123 0.0208 9717TIP3 H1 50 9.843 4.984 5.213 -0.9080 -1.5441 0.4062 9717TIP3 H2 51 9.704 5.014 5.162 -0.3977 0.4546 0.1198 9718TIP3 OH2 52 1.617 2.332 3.379 0.0962 -0.1218 0.3087 9718TIP3 H1 53 1.681 2.389 3.423 0.3781 1.3219 -1.8295 9718TIP3 H2 54 1.535 2.350 3.423 0.3686 1.2701 0.2976 9719TIP3 OH2 55 7.829 3.369 11.119 0.1960 -0.4448 0.2177 9719TIP3 H1 56 7.752 3.343 11.069 -0.1580 -0.6043 0.8312 9719TIP3 H2 57 7.811 3.459 11.144 0.7654 -0.0772 -0.6723 9720TIP3 OH2 58 1.135 1.710 9.896 0.2141 -0.3920 0.2841 9720TIP3 H1 59 1.129 1.805 9.887 -1.0279 -0.3918 0.9491 9720TIP3 H2 60 1.077 1.676 9.828 -0.1467 -0.6456 0.7165 9721TIP3 OH2 61 6.894 9.840 15.074 -0.1592 -0.3450 -0.5053 9721TIP3 H1 62 6.966 9.780 15.094 -1.5017 -1.6395 0.6279 9721TIP3 H2 63 6.923 9.924 15.109 0.9297 -0.7665 -0.3433 9722TIP3 OH2 64 7.190 5.212 1.085 0.2665 -0.6905 0.3724 9722TIP3 H1 65 7.230 5.125 1.092 1.2956 -0.2012 0.8729 9722TIP3 H2 66 7.247 5.269 1.137 -0.5960 0.2208 0.3560 9723TIP3 OH2 67 11.009 2.351 0.017 -0.2457 0.5071 0.0844 9723TIP3 H1 68 11.100 2.339 15.451 -0.2410 0.1640 0.2536 9723TIP3 H2 69 11.011 2.346 0.113 -0.3064 1.4144 0.1412 9724TIP3 OH2 70 1.770 10.634 5.632 0.1790 -0.3091 -0.4557 9724TIP3 H1 71 1.783 10.609 5.541 1.6677 -2.0262 0.1489 9724TIP3 H2 72 1.837 10.701 5.648 0.7784 -0.9377 -0.3028 9725TIP3 OH2 73 10.195 2.593 11.835 0.1153 -0.6682 -0.3129 9725TIP3 H1 74 10.156 2.552 11.757 -1.4704 -2.2181 1.2031 9725TIP3 H2 75 10.199 2.522 11.899 0.9577 0.6791 1.1766 9726TIP3 OH2 76 4.036 11.716 4.559 -0.0739 -0.0847 0.8490 9726TIP3 H1 77 3.979 11.640 4.545 -0.5399 0.6727 -1.8359 9726TIP3 H2 78 4.123 11.679 4.569 -0.4612 -1.0335 0.8166 9727TIP3 OH2 79 1.908 9.165 11.995 -0.2515 0.4094 -0.0777 9727TIP3 H1 80 1.904 9.200 11.906 2.4980 -0.3696 -0.6169 9727TIP3 H2 81 1.847 9.092 11.995 1.7520 -1.4348 -2.3471 9728TIP3 OH2 82 2.694 7.741 12.141 -0.3976 0.0392 0.3499 9728TIP3 H1 83 2.678 7.742 12.235 -1.3727 1.2233 0.1858 9728TIP3 H2 84 2.609 7.759 12.101 0.2726 1.0298 -0.7117 9729TIP3 OH2 85 3.673 5.037 13.712 0.7630 0.7381 -0.1807 9729TIP3 H1 86 3.722 5.093 13.652 1.2948 0.3289 -0.1299 9729TIP3 H2 87 3.739 4.981 13.753 0.4297 1.0941 0.8832 9730TIP3 OH2 88 6.505 3.725 2.194 0.3776 0.0109 -0.0870 9730TIP3 H1 89 6.472 3.736 2.283 1.0232 0.1314 0.1486 9730TIP3 H2 90 6.559 3.803 2.180 1.3443 -0.6303 -0.0888 9731TIP3 OH2 91 5.330 4.570 0.021 -0.0554 -0.1475 0.2922 9731TIP3 H1 92 5.302 4.543 15.395 0.7718 1.4063 -0.5089 9731TIP3 H2 93 5.413 4.525 0.035 0.7765 1.0444 -0.5767 9732TIP3 OH2 94 7.379 12.069 4.499 0.3742 -0.1101 -0.0835 9732TIP3 H1 95 7.391 11.995 4.560 -0.3049 -1.3874 -1.4414 9732TIP3 H2 96 7.348 0.017 4.555 1.7284 -0.6043 1.3887 9733TIP3 OH2 97 5.774 6.818 10.893 -0.2192 0.1863 -0.3452 9733TIP3 H1 98 5.865 6.842 10.875 -0.2279 0.1393 -0.4519 9733TIP3 H2 99 5.748 6.878 10.964 -0.5080 1.1042 -1.2010 9734TIP3 OH2 100 6.318 5.139 10.655 -0.1994 0.2173 0.4612 9734TIP3 H1 101 6.380 5.196 10.609 -0.5254 0.0110 -0.2530 9734TIP3 H2 102 6.372 5.089 10.716 0.6325 -1.1609 -1.3216 9735TIP3 OH2 103 0.396 1.645 11.293 0.0387 -0.5244 0.5200 9735TIP3 H1 104 0.319 1.607 11.250 1.1333 -2.2496 -0.0219 9735TIP3 H2 105 0.430 1.575 11.348 1.1715 0.2337 0.8304 9736TIP3 OH2 106 0.409 11.747 2.620 -0.1379 -0.4893 -0.3445 9736TIP3 H1 107 0.457 11.829 2.631 -1.7396 0.5128 -0.4407 9736TIP3 H2 108 0.360 11.737 2.702 -1.0610 -0.5782 -0.8941 9737TIP3 OH2 109 11.599 9.143 3.738 -0.1874 0.3036 0.7152 9737TIP3 H1 110 11.604 9.087 3.661 0.2188 -0.4175 1.2546 9737TIP3 H2 111 11.615 9.231 3.705 -1.6656 0.2229 -0.2707 9738TIP3 OH2 112 6.821 1.576 11.548 0.9382 -0.5717 -0.6055 9738TIP3 H1 113 6.877 1.630 11.493 -0.7321 0.1256 -1.6834 9738TIP3 H2 114 6.785 1.636 11.613 1.2341 -0.9649 -0.0672 9739TIP3 OH2 115 10.679 2.695 14.249 0.3117 -0.1031 -0.0412 9739TIP3 H1 116 10.599 2.674 14.200 0.8361 -0.3060 -0.8295 9739TIP3 H2 117 10.726 2.756 14.192 0.0684 1.1266 1.0402 9740TIP3 OH2 118 10.183 5.336 1.771 -0.3036 -0.8711 0.1850 9740TIP3 H1 119 10.231 5.400 1.823 -0.5680 -0.3722 -0.1766 9740TIP3 H2 120 10.190 5.255 1.821 2.3174 -1.2458 -0.6362 9741TIP3 OH2 121 7.070 0.694 0.329 0.2716 0.2912 0.0625 9741TIP3 H1 122 7.095 0.640 0.405 1.7339 -0.6412 -1.0210 9741TIP3 H2 123 7.128 0.664 0.259 -0.5590 1.6277 -1.2419 9742TIP3 OH2 124 1.523 7.730 3.736 -0.2258 -0.6241 0.0627 9742TIP3 H1 125 1.446 7.758 3.686 0.8333 1.7165 -0.3842 9742TIP3 H2 126 1.567 7.811 3.760 1.7435 -1.8712 0.9279 9743TIP3 OH2 127 8.194 3.218 14.680 0.2619 -0.3424 0.0305 9743TIP3 H1 128 8.139 3.262 14.745 -0.1794 1.3441 -1.4266 9743TIP3 H2 129 8.156 3.130 14.672 -1.1783 0.2406 0.2630 9744TIP3 OH2 130 2.739 5.183 4.465 0.2628 0.1009 0.4527 9744TIP3 H1 131 2.723 5.275 4.446 0.7490 0.1609 0.3287 9744TIP3 H2 132 2.708 5.136 4.387 -0.0773 0.1483 0.5574 9745TIP3 OH2 133 0.718 4.818 4.548 -0.3859 -0.0879 0.5620 9745TIP3 H1 134 0.724 4.907 4.582 -2.0733 0.0549 0.5888 9745TIP3 H2 135 0.718 4.763 4.627 -1.3430 0.0445 0.6700 9746TIP3 OH2 136 3.773 5.189 1.417 0.0885 0.3603 0.1756 9746TIP3 H1 137 3.796 5.262 1.360 0.8403 -0.3066 -0.3830 9746TIP3 H2 138 3.748 5.230 1.500 -0.5656 1.3085 -0.4781 9747TIP3 OH2 139 11.086 9.346 5.678 0.2688 0.1576 0.7150 9747TIP3 H1 140 11.099 9.284 5.750 -1.1077 -1.0416 -0.0062 9747TIP3 H2 141 11.041 9.421 5.718 2.7529 1.1696 1.7786 9748TIP3 OH2 142 8.091 5.111 11.992 0.2487 0.2950 0.1373 9748TIP3 H1 143 8.048 5.190 11.961 0.8109 0.6900 0.3370 9748TIP3 H2 144 8.172 5.106 11.941 1.3125 1.0969 1.6649 9749TIP3 OH2 145 9.063 4.293 11.013 0.4755 -0.2884 0.0337 9749TIP3 H1 146 9.150 4.258 11.033 0.1603 -1.2915 -0.2907 9749TIP3 H2 147 9.036 4.339 11.093 1.8633 1.2576 -0.3199 9750TIP3 OH2 148 4.177 6.834 2.342 0.0482 -0.2236 -0.3520 9750TIP3 H1 149 4.156 6.921 2.376 0.2927 -0.4916 0.5349 9750TIP3 H2 150 4.208 6.786 2.419 -0.2826 -1.1586 -0.7900 9751TIP3 OH2 151 4.666 7.589 12.043 -0.9260 0.3004 -0.7283 9751TIP3 H1 152 4.739 7.546 12.088 -1.3260 -0.4644 -0.8040 9751TIP3 H2 153 4.703 7.672 12.013 0.3822 -0.7030 -2.0686 9752TIP3 OH2 154 4.913 6.754 3.773 -0.0617 -0.3616 -0.1166 9752TIP3 H1 155 4.833 6.777 3.821 0.7942 -2.5383 2.6198 9752TIP3 H2 156 4.882 6.701 3.699 -1.2187 -0.2626 0.2776 9753TIP3 OH2 157 0.352 7.000 15.209 -0.2620 -0.1382 0.4590 9753TIP3 H1 158 0.438 6.988 15.250 0.4368 1.0099 -0.5967 9753TIP3 H2 159 0.367 6.977 15.117 -0.9534 0.6215 0.1524 9754TIP3 OH2 160 7.210 9.628 13.202 -0.3914 -0.1704 0.5280 9754TIP3 H1 161 7.196 9.547 13.251 0.9816 -0.6631 0.1339 9754TIP3 H2 162 7.291 9.664 13.237 -2.0311 2.2087 2.2102 9755TIP3 OH2 163 11.013 4.848 4.663 -0.3923 -0.0189 -0.0858 9755TIP3 H1 164 11.074 4.795 4.612 2.0686 -0.2702 2.8153 9755TIP3 H2 165 10.954 4.784 4.703 0.4614 -0.3063 0.7648 9756TIP3 OH2 166 2.347 0.281 14.674 -0.3770 -0.2214 -0.4672 9756TIP3 H1 167 2.435 0.315 14.687 -0.9792 1.5211 -0.6476 9756TIP3 H2 168 2.336 0.216 14.743 0.2503 1.2074 1.0545 9757TIP3 OH2 169 11.187 7.391 12.005 -0.2452 -0.8607 0.4119 9757TIP3 H1 170 11.237 7.461 12.048 -1.3151 -0.3839 0.9397 9757TIP3 H2 171 11.216 7.393 11.914 -0.6408 0.6555 0.2870 9758TIP3 OH2 172 3.524 5.485 0.710 -0.1074 -0.0589 0.6545 9758TIP3 H1 173 3.489 5.495 0.799 -3.1060 -1.0900 -0.2770 9758TIP3 H2 174 3.482 5.555 0.660 -0.1271 -0.7737 -0.3603 9759TIP3 OH2 175 3.716 10.701 3.877 -0.0733 0.5525 0.6911 9759TIP3 H1 176 3.674 10.673 3.796 0.8574 1.0359 0.0331 9759TIP3 H2 177 3.773 10.629 3.901 -1.3778 -0.1971 1.7042 9760TIP3 OH2 178 10.666 9.977 0.190 -0.2319 0.0362 -0.4619 9760TIP3 H1 179 10.689 10.051 0.246 -0.8418 0.5163 -0.8366 9760TIP3 H2 180 10.744 9.922 0.191 1.4887 2.1936 -2.6581 9761TIP3 OH2 181 6.054 11.990 14.747 0.1520 -0.3973 0.8960 9761TIP3 H1 182 6.095 11.941 14.675 0.0160 0.1953 0.4089 9761TIP3 H2 183 6.117 11.984 14.819 2.9319 3.5338 -0.8913 9762TIP3 OH2 184 2.376 7.131 1.259 -0.2667 0.4977 0.2255 9762TIP3 H1 185 2.303 7.194 1.251 -0.3712 0.7285 2.4487 9762TIP3 H2 186 2.422 7.158 1.339 3.3147 1.3721 -1.8967 9763TIP3 OH2 187 9.218 5.409 14.019 -0.4138 0.1505 0.6029 9763TIP3 H1 188 9.137 5.432 13.972 0.0915 1.3319 0.2644 9763TIP3 H2 189 9.266 5.355 13.957 -1.0806 -0.8421 0.9325 9764TIP3 OH2 190 5.810 11.692 9.233 0.1420 0.5616 -0.2993 9764TIP3 H1 191 5.806 11.685 9.138 -0.8175 0.2565 -0.2517 9764TIP3 H2 192 5.821 11.602 9.263 -1.7007 0.3741 -0.0644 9765TIP3 OH2 193 4.675 10.398 11.936 0.2812 -0.2235 0.0105 9765TIP3 H1 194 4.598 10.454 11.923 -0.6260 -1.1448 1.1476 9765TIP3 H2 195 4.710 10.423 12.021 0.3091 -0.8729 0.1942 9766TIP3 OH2 196 7.597 2.589 14.043 -0.2050 0.0621 -0.0615 9766TIP3 H1 197 7.660 2.640 13.992 1.1480 1.1411 2.4943 9766TIP3 H2 198 7.515 2.639 14.035 0.0284 0.3345 -0.9186 9767TIP3 OH2 199 10.585 10.336 2.538 -0.1294 0.4605 0.3010 9767TIP3 H1 200 10.528 10.268 2.575 -2.0261 1.5788 -0.4185 9767TIP3 H2 201 10.634 10.370 2.613 -0.4939 -0.4612 0.9727 9768TIP3 OH2 202 6.876 1.089 1.598 0.1665 -0.1741 0.5789 9768TIP3 H1 203 6.932 1.022 1.638 1.2041 0.3209 0.0100 9768TIP3 H2 204 6.890 1.078 1.504 -1.3841 -0.5982 0.3628 9769TIP3 OH2 205 5.263 2.641 9.115 -0.4968 0.3200 0.4663 9769TIP3 H1 206 5.358 2.631 9.119 -0.4388 0.9098 0.7456 9769TIP3 H2 207 5.249 2.735 9.127 -0.9995 0.5375 -1.4340 9770TIP3 OH2 208 10.561 0.326 1.371 -0.2057 -0.2970 -0.1918 9770TIP3 H1 209 10.588 0.243 1.331 0.6210 -0.3804 0.4944 9770TIP3 H2 210 10.549 0.305 1.464 -0.9884 0.1336 -0.1892 9771TIP3 OH2 211 11.200 3.406 12.295 0.4498 0.2855 -0.4874 9771TIP3 H1 212 11.175 3.479 12.352 -1.5259 -2.6180 2.7503 9771TIP3 H2 213 11.294 3.416 12.284 0.8055 1.6255 2.6279 9772TIP3 OH2 214 6.814 11.122 13.509 -0.5518 0.3748 -0.3431 9772TIP3 H1 215 6.810 11.108 13.603 0.8472 -0.8339 -0.4154 9772TIP3 H2 216 6.792 11.037 13.471 2.4033 -0.2487 -0.9727 9773TIP3 OH2 217 6.584 0.638 12.475 -0.7001 0.7172 -0.7904 9773TIP3 H1 218 6.555 0.556 12.517 -0.1987 0.7708 -0.3315 9773TIP3 H2 219 6.581 0.703 12.545 -0.2608 0.9011 -0.9387 9774TIP3 OH2 220 6.021 9.159 1.514 -0.0978 -0.3563 -0.0520 9774TIP3 H1 221 6.083 9.133 1.582 -0.8505 -3.0785 -0.2938 9774TIP3 H2 222 5.935 9.146 1.554 -0.5635 1.2797 -0.4509 9775TIP3 OH2 223 3.418 2.879 4.858 -0.0664 0.3312 0.5808 9775TIP3 H1 224 3.381 2.813 4.916 -1.1391 1.1874 0.9170 9775TIP3 H2 225 3.425 2.834 4.773 -1.0343 -0.1467 0.7332 9776TIP3 OH2 226 11.027 8.253 12.830 -0.2377 0.0817 -0.4105 9776TIP3 H1 227 10.948 8.231 12.878 0.1480 0.6783 0.5370 9776TIP3 H2 228 11.018 8.347 12.811 0.0275 0.0473 -0.7249 9777TIP3 OH2 229 3.808 9.330 1.456 0.0168 0.3033 0.0060 9777TIP3 H1 230 3.717 9.345 1.480 -0.5206 -1.4607 -0.7451 9777TIP3 H2 231 3.820 9.235 1.466 1.7863 0.4942 0.1199 9778TIP3 OH2 232 5.841 7.715 11.783 -0.1707 -0.0955 -0.1116 9778TIP3 H1 233 5.888 7.771 11.845 -0.0835 -0.3898 0.0863 9778TIP3 H2 234 5.831 7.631 11.829 -0.9238 -0.0231 -0.1302 9779TIP3 OH2 235 11.982 7.425 5.682 0.4115 0.1861 -0.4629 9779TIP3 H1 236 11.940 7.339 5.676 2.7464 -1.0262 -0.7326 9779TIP3 H2 237 11.977 7.460 5.593 0.5886 -0.2572 -0.6492 9780TIP3 OH2 238 4.335 6.390 11.735 0.4769 0.4956 0.1227 9780TIP3 H1 239 4.422 6.357 11.713 -0.1928 -0.6178 -0.9173 9780TIP3 H2 240 4.292 6.318 11.781 -1.3005 -0.5372 -2.9196 9781TIP3 OH2 241 2.376 0.575 12.701 0.1766 0.0671 -0.1037 9781TIP3 H1 242 2.419 0.610 12.623 -1.1759 0.9701 -0.4694 9781TIP3 H2 243 2.387 0.643 12.767 1.7028 -0.8734 0.6809 9782TIP3 OH2 244 1.274 0.372 14.282 0.1058 -0.2551 -0.4058 9782TIP3 H1 245 1.247 0.281 14.270 -0.7494 -0.0768 0.0783 9782TIP3 H2 246 1.215 0.422 14.227 -0.7233 0.1605 0.8217 9783TIP3 OH2 247 8.458 0.540 1.123 0.0781 0.2418 -0.3922 9783TIP3 H1 248 8.483 0.520 1.033 -2.9618 -1.2006 -1.0385 9783TIP3 H2 249 8.365 0.519 1.128 -0.1238 1.2852 2.8319 9784TIP3 OH2 250 9.322 7.172 12.448 0.2818 0.0878 0.1507 9784TIP3 H1 251 9.257 7.243 12.446 1.1720 0.8934 -1.2766 9784TIP3 H2 252 9.393 7.206 12.503 1.8211 1.3732 -2.4781 9785TIP3 OH2 253 6.523 11.226 13.522 0.4214 -0.2891 -0.4889 9785TIP3 H1 254 6.525 11.155 13.457 1.3934 -1.1765 0.4727 9785TIP3 H2 255 6.510 11.182 13.605 2.7216 0.4647 0.3435 9786TIP3 OH2 256 9.433 9.544 3.473 0.1417 0.0928 -0.1513 9786TIP3 H1 257 9.409 9.460 3.435 0.7354 -0.2372 0.1915 9786TIP3 H2 258 9.492 9.522 3.545 -0.8428 0.6986 0.8873 9787TIP3 OH2 259 8.059 3.837 14.954 0.0796 0.2803 -0.2382 9787TIP3 H1 260 8.124 3.866 15.019 -2.2712 0.6814 2.0904 9787TIP3 H2 261 7.980 3.887 14.975 -1.9975 -2.5448 -0.7734 9788TIP3 OH2 262 0.849 7.249 14.260 0.0029 0.5166 0.0060 9788TIP3 H1 263 0.832 7.270 14.352 -0.8290 0.7922 -0.2019 9788TIP3 H2 264 0.769 7.275 14.215 0.5092 0.6279 -0.8368 9789TIP3 OH2 265 2.099 7.150 1.505 0.5519 -0.4081 -0.2228 9789TIP3 H1 266 2.156 7.226 1.512 0.8418 -0.5551 -0.9002 9789TIP3 H2 267 2.024 7.171 1.561 0.2188 0.7499 -1.0603 9790TIP3 OH2 268 3.155 5.044 13.649 -0.2560 -0.1167 -0.0158 9790TIP3 H1 269 3.244 5.009 13.640 -0.5614 -1.0984 0.6778 9790TIP3 H2 270 3.153 5.117 13.588 1.2931 0.4543 0.5648 9791TIP3 OH2 271 0.426 3.028 0.936 0.0944 -0.1657 0.0223 9791TIP3 H1 272 0.412 3.075 1.018 0.5549 1.5354 -0.8247 9791TIP3 H2 273 0.503 3.069 0.897 -1.5655 0.8578 -2.4542 9792TIP3 OH2 274 3.105 4.277 12.411 0.2991 0.6775 -0.1938 9792TIP3 H1 275 3.056 4.317 12.483 0.9800 1.7147 -0.2867 9792TIP3 H2 276 3.087 4.183 12.419 -0.3310 0.8698 0.7993 9793TIP3 OH2 277 9.829 4.997 15.181 0.1284 -0.1539 0.3219 9793TIP3 H1 278 9.854 5.089 15.191 1.5748 -0.4160 -0.5110 9793TIP3 H2 279 9.905 4.956 15.139 0.1916 -2.0788 2.1189 9794TIP3 OH2 280 8.502 8.908 10.363 0.1805 0.4832 0.1077 9794TIP3 H1 281 8.519 8.830 10.310 4.2879 -0.1080 1.8664 9794TIP3 H2 282 8.510 8.981 10.301 0.9051 -0.3255 -0.7959 9795TIP3 OH2 283 4.187 1.436 3.127 0.6668 -0.5977 -0.6017 9795TIP3 H1 284 4.233 1.354 3.144 0.1995 -0.7657 -0.1395 9795TIP3 H2 285 4.154 1.464 3.212 -1.1054 -1.0982 -1.0764 9796TIP3 OH2 286 0.347 8.003 4.662 -0.5104 -0.2468 -0.0809 9796TIP3 H1 287 0.370 7.911 4.645 -0.8662 -0.4447 0.4744 9796TIP3 H2 288 0.383 8.020 4.749 -1.2115 -0.1306 0.1907 9797TIP3 OH2 289 9.200 9.506 2.118 -0.3301 -0.8368 -0.2287 9797TIP3 H1 290 9.266 9.438 2.103 0.0087 -0.4663 -0.4603 9797TIP3 H2 291 9.251 9.586 2.131 -0.7386 -0.4986 -0.6628 9798TIP3 OH2 292 0.689 7.071 0.370 0.1473 -0.1022 -0.0474 9798TIP3 H1 293 0.640 7.146 0.336 -1.5424 -0.3053 1.7253 9798TIP3 H2 294 0.634 7.037 0.440 3.4320 0.4022 3.0304 9799TIP3 OH2 295 9.839 8.305 0.406 -0.2522 -0.4842 -0.5989 9799TIP3 H1 296 9.840 8.342 0.318 0.8457 -2.4582 -1.4632 9799TIP3 H2 297 9.931 8.301 0.432 -0.6128 2.5088 1.8127 9800TIP3 OH2 298 7.349 11.850 11.887 0.1314 -0.3580 0.3900 9800TIP3 H1 299 7.290 11.822 11.956 -0.1687 -1.0009 -0.1167 9800TIP3 H2 300 7.436 11.826 11.918 -0.1027 -1.7509 0.0331 9801TIP3 OH2 301 7.808 2.529 12.376 0.3260 0.1673 -0.2757 9801TIP3 H1 302 7.821 2.446 12.421 0.3103 0.0147 -0.5520 9801TIP3 H2 303 7.832 2.511 12.285 -0.1899 0.3255 -0.4464 9802TIP3 OH2 304 0.172 1.611 14.581 -0.1305 -0.0878 0.1535 9802TIP3 H1 305 0.083 1.643 14.563 0.3138 1.1658 0.1389 9802TIP3 H2 306 0.194 1.647 14.666 0.3528 -0.4463 0.1823 9803TIP3 OH2 307 10.505 9.021 9.167 0.5955 -0.3746 -0.0441 9803TIP3 H1 308 10.440 9.010 9.237 0.5634 1.8029 0.3438 9803TIP3 H2 309 10.465 9.086 9.108 1.8449 -0.0322 -0.5369 9804TIP3 OH2 310 7.870 3.212 0.184 -0.0262 0.1774 -0.4401 9804TIP3 H1 311 7.804 3.152 0.147 0.8617 -0.2343 -1.4131 9804TIP3 H2 312 7.919 3.242 0.108 2.0783 -0.9215 0.4083 9805TIP3 OH2 313 9.552 4.448 11.751 0.3720 -0.0432 0.3618 9805TIP3 H1 314 9.492 4.502 11.700 -0.9975 -0.1379 1.7652 9805TIP3 H2 315 9.554 4.490 11.837 1.5163 -0.6438 0.6451 9806TIP3 OH2 316 5.842 0.193 2.820 -0.1940 -0.4682 -0.1456 9806TIP3 H1 317 5.807 0.111 2.786 -1.8025 0.8689 -1.9165 9806TIP3 H2 318 5.779 0.219 2.888 -0.7741 0.2178 -0.9253 9807TIP3 OH2 319 1.535 2.007 0.150 -0.1620 -0.2909 -0.1219 9807TIP3 H1 320 1.600 1.973 0.211 0.5169 -0.2077 -0.7811 9807TIP3 H2 321 1.512 2.094 0.184 0.0631 -0.3253 0.1183 9808TIP3 OH2 322 2.328 6.862 12.580 0.1181 -0.3354 -0.7074 9808TIP3 H1 323 2.241 6.900 12.590 -0.2609 -0.8189 -1.9243 9808TIP3 H2 324 2.372 6.880 12.663 -0.5577 1.4148 -0.6858 9809TIP3 OH2 325 0.335 0.387 2.494 0.0924 0.4608 0.5411 9809TIP3 H1 326 0.344 0.445 2.569 0.5326 0.7307 0.2855 9809TIP3 H2 327 0.240 0.379 2.481 0.0284 1.2244 0.5018 9810TIP3 OH2 328 4.661 6.722 12.507 -0.1762 0.6107 -0.6320 9810TIP3 H1 329 4.739 6.681 12.543 0.0590 -0.0734 -1.8740 9810TIP3 H2 330 4.668 6.710 12.413 -1.4569 1.1222 -0.8210 9811TIP3 OH2 331 4.111 5.660 13.956 0.1205 -0.3392 0.6552 9811TIP3 H1 332 4.106 5.583 14.013 -0.4207 -1.0494 -0.3349 9811TIP3 H2 333 4.178 5.638 13.891 -0.0601 0.0126 0.3455 9812TIP3 OH2 334 4.718 10.957 11.790 -0.1316 0.5176 -0.2755 9812TIP3 H1 335 4.746 11.036 11.743 -0.9338 1.2885 0.4876 9812TIP3 H2 336 4.622 10.959 11.784 -0.1444 -0.6718 -0.6550 9813TIP3 OH2 337 1.835 10.732 5.322 -0.0076 -0.4237 -0.2171 9813TIP3 H1 338 1.808 10.818 5.354 -1.1430 -0.7419 -0.2714 9813TIP3 H2 339 1.931 10.735 5.321 -0.0501 0.9690 -0.6091 9814TIP3 OH2 340 6.121 6.613 14.032 0.5351 -0.1970 -0.3717 9814TIP3 H1 341 6.046 6.664 14.062 2.3988 2.3584 0.3214 9814TIP3 H2 342 6.186 6.679 14.007 3.0585 -2.2243 0.3788 9815TIP3 OH2 343 8.469 5.316 13.446 -0.0392 0.2220 -0.8065 9815TIP3 H1 344 8.534 5.301 13.515 1.1190 0.7775 -1.7387 9815TIP3 H2 345 8.397 5.258 13.469 1.2816 -1.3444 -0.3657 9816TIP3 OH2 346 0.406 6.872 2.313 0.1422 -0.1038 -0.1292 9816TIP3 H1 347 0.357 6.953 2.327 1.5295 0.7290 0.1355 9816TIP3 H2 348 0.351 6.820 2.254 -0.4155 1.3735 -0.9696 9817TIP3 OH2 349 10.625 10.796 10.204 0.0003 -0.0675 0.2677 9817TIP3 H1 350 10.634 10.886 10.173 2.7569 -0.2650 0.2008 9817TIP3 H2 351 10.581 10.750 10.132 1.6043 0.5726 -1.1971 9818TIP3 OH2 352 0.566 6.793 5.422 -0.3017 -0.2952 -0.4729 9818TIP3 H1 353 0.642 6.784 5.481 -1.5647 -1.1912 1.0917 9818TIP3 H2 354 0.570 6.715 5.366 -0.6256 -0.8857 0.3058 9819TIP3 OH2 355 3.635 1.895 12.982 0.2885 0.1402 -0.0092 9819TIP3 H1 356 3.640 1.831 12.911 0.3264 -0.0940 0.2011 9819TIP3 H2 357 3.541 1.902 13.001 0.3461 -0.5180 0.5580 9820TIP3 OH2 358 1.106 6.431 5.542 0.2248 0.2322 0.1704 9820TIP3 H1 359 1.158 6.478 5.607 0.2748 0.4467 -0.0266 9820TIP3 H2 360 1.052 6.371 5.594 0.6109 0.0645 0.3784 9821TIP3 OH2 361 1.030 8.466 10.198 -0.2941 0.0933 0.0872 9821TIP3 H1 362 0.992 8.392 10.152 0.1177 -0.0823 0.0228 9821TIP3 H2 363 1.057 8.527 10.129 -1.6726 0.8426 0.1685 9822TIP3 OH2 364 7.605 1.239 12.873 -0.0139 -0.0592 0.5779 9822TIP3 H1 365 7.683 1.292 12.887 -0.6219 0.8501 0.6168 9822TIP3 H2 366 7.543 1.271 12.938 -0.6234 -0.3616 0.1542 9823TIP3 OH2 367 7.778 1.559 11.759 -0.3877 -0.9704 -0.4233 9823TIP3 H1 368 7.812 1.639 11.719 -0.5982 -1.3873 -1.4649 9823TIP3 H2 369 7.683 1.574 11.764 -0.2533 -0.4537 1.0113 9824TIP3 OH2 370 4.363 9.479 5.366 0.1235 0.0062 -0.1129 9824TIP3 H1 371 4.314 9.422 5.307 1.4894 0.2772 -1.5567 9824TIP3 H2 372 4.366 9.563 5.320 1.6569 0.0765 0.0802 9825TIP3 OH2 373 11.104 7.031 13.909 0.2197 0.0614 0.0875 9825TIP3 H1 374 11.014 7.045 13.882 -0.1099 -0.7823 0.6973 9825TIP3 H2 375 11.115 6.936 13.908 0.6402 0.0683 1.4568 9826TIP3 OH2 376 7.880 9.779 4.166 0.5946 -0.3104 0.2157 9826TIP3 H1 377 7.828 9.763 4.245 -0.2331 -1.2050 -0.4869 9826TIP3 H2 378 7.823 9.831 4.110 0.3370 -1.5188 -0.6709 9827TIP3 OH2 379 3.956 6.449 1.090 -0.0399 -0.2078 0.5781 9827TIP3 H1 380 4.012 6.526 1.094 0.9863 -0.9696 1.8189 9827TIP3 H2 381 3.867 6.483 1.100 0.3008 0.9123 -0.1475 9828TIP3 OH2 382 5.015 1.356 4.420 0.3507 -0.4752 -0.4500 9828TIP3 H1 383 4.933 1.399 4.396 1.1514 2.4823 1.5629 9828TIP3 H2 384 5.054 1.331 4.337 -0.7378 1.8172 -1.7502 9829TIP3 OH2 385 4.638 7.349 14.788 -0.1775 -0.4681 -0.6769 9829TIP3 H1 386 4.693 7.424 14.811 0.5336 -1.3145 0.5325 9829TIP3 H2 387 4.699 7.286 14.750 -0.4089 -1.1686 0.0845 9830TIP3 OH2 388 11.511 0.720 10.335 0.7193 -0.3976 0.1407 9830TIP3 H1 389 11.456 0.798 10.332 1.4626 0.0988 -0.7639 9830TIP3 H2 390 11.459 0.656 10.384 -0.0591 0.5251 0.5458 9831TIP3 OH2 391 5.247 1.058 13.829 -0.0553 0.0171 -0.1594 9831TIP3 H1 392 5.175 1.119 13.844 0.7553 1.6652 -2.5057 9831TIP3 H2 393 5.270 1.027 13.917 0.0019 3.6849 1.2737 9832TIP3 OH2 394 9.361 3.866 4.320 0.3906 0.2395 0.6201 9832TIP3 H1 395 9.335 3.852 4.411 -1.5360 1.4303 0.2946 9832TIP3 H2 396 9.410 3.787 4.297 -0.8489 -1.0141 2.0624 9833TIP3 OH2 397 0.378 10.778 12.103 0.4374 0.3326 0.2415 9833TIP3 H1 398 0.409 10.795 12.014 2.9362 0.0512 0.9942 9833TIP3 H2 399 0.303 10.837 12.113 0.0343 0.3305 -2.0406 9834TIP3 OH2 400 10.977 2.655 12.096 0.3017 0.4996 0.4470 9834TIP3 H1 401 10.918 2.596 12.144 0.3486 -0.6374 -0.8456 9834TIP3 H2 402 10.920 2.724 12.061 -0.3309 -0.6824 -0.9341 9835TIP3 OH2 403 1.747 10.757 2.694 -0.5851 -0.2721 0.2618 9835TIP3 H1 404 1.685 10.804 2.639 2.1348 0.3380 -2.5870 9835TIP3 H2 405 1.708 10.671 2.706 -2.5779 0.5018 -0.1681 9836TIP3 OH2 406 3.915 9.202 4.931 0.3489 -0.2047 0.5177 9836TIP3 H1 407 4.005 9.211 4.964 0.9101 0.1575 -1.0141 9836TIP3 H2 408 3.897 9.287 4.890 0.0888 -0.9551 -0.9923 9837TIP3 OH2 409 11.190 1.282 11.760 -0.3589 0.0895 -0.4934 9837TIP3 H1 410 11.234 1.343 11.820 -1.1092 1.1190 -0.9529 9837TIP3 H2 411 11.120 1.244 11.813 0.4079 -0.7630 -0.0643 9838TIP3 OH2 412 4.599 4.762 12.244 0.2593 -0.1056 0.2916 9838TIP3 H1 413 4.665 4.692 12.248 2.6348 2.0136 0.5611 9838TIP3 H2 414 4.555 4.748 12.160 1.1934 -1.4652 -0.0161 9839TIP3 OH2 415 3.451 1.985 3.744 0.9602 0.1360 -0.1876 9839TIP3 H1 416 3.430 2.033 3.664 0.8928 1.4194 0.5655 9839TIP3 H2 417 3.546 1.972 3.740 1.0292 0.6368 -0.2501 9840TIP3 OH2 418 5.596 2.407 1.071 0.3723 -0.0722 0.2242 9840TIP3 H1 419 5.540 2.383 1.145 1.4741 -1.2714 0.7040 9840TIP3 H2 420 5.566 2.351 0.999 -0.3463 0.7173 -0.1110 9841TIP3 OH2 421 3.123 7.348 11.731 -0.6350 0.2539 -0.1869 9841TIP3 H1 422 3.119 7.375 11.823 0.1893 0.3442 -0.1688 9841TIP3 H2 423 3.148 7.428 11.684 0.2704 -0.1020 -0.3224 9842TIP3 OH2 424 1.720 4.832 15.362 -0.0212 -0.0034 -0.0166 9842TIP3 H1 425 1.739 4.886 15.285 -0.0939 -0.3511 -0.2792 9842TIP3 H2 426 1.728 4.892 15.435 0.4927 0.2352 -0.2599 9843TIP3 OH2 427 9.897 4.924 12.047 -0.1127 0.0804 0.3195 9843TIP3 H1 428 9.954 4.993 12.013 -0.1730 -0.3636 -0.6998 9843TIP3 H2 429 9.875 4.871 11.971 -1.1132 -0.3188 0.8744 9844TIP3 OH2 430 11.541 2.097 4.989 -0.5906 -0.2215 -0.1735 9844TIP3 H1 431 11.510 2.186 4.974 -0.8859 -0.1234 0.9499 9844TIP3 H2 432 11.633 2.108 5.014 -0.7926 -0.1825 0.5553 9845TIP3 OH2 433 9.875 2.726 3.346 -1.1501 0.1653 -0.3253 9845TIP3 H1 434 9.822 2.794 3.304 -1.2308 0.2196 -0.1328 9845TIP3 H2 435 9.843 2.644 3.309 -1.5451 0.1774 -0.0109 9846TIP3 OH2 436 2.899 1.522 11.595 0.3797 0.0631 -0.2651 9846TIP3 H1 437 2.880 1.445 11.648 -2.5457 -0.0777 -1.3429 9846TIP3 H2 438 2.899 1.595 11.657 -1.7351 -0.2548 0.1642 9847TIP3 OH2 439 7.273 9.538 12.950 0.2695 0.0515 -0.0205 9847TIP3 H1 440 7.264 9.566 13.041 1.3840 0.3398 0.0195 9847TIP3 H2 441 7.365 9.556 12.929 -0.5626 2.5104 -2.0538 9848TIP3 OH2 442 3.034 11.316 12.321 0.3638 0.1632 0.0784 9848TIP3 H1 443 2.961 11.308 12.383 -0.1452 -1.3872 -0.6580 9848TIP3 H2 444 3.004 11.268 12.243 2.5013 -1.2683 0.0597 9849TIP3 OH2 445 11.781 8.930 0.739 -0.0136 -1.0670 -0.1226 9849TIP3 H1 446 11.839 8.855 0.729 0.6885 -0.4741 -0.6622 9849TIP3 H2 447 11.714 8.901 0.801 -0.4617 -2.5292 -1.2442 9850TIP3 OH2 448 9.577 4.939 10.372 0.2246 -0.0141 0.5735 9850TIP3 H1 449 9.547 4.922 10.283 -1.1576 -0.7347 1.1444 9850TIP3 H2 450 9.621 5.024 10.367 4.3164 -1.9781 -1.7035 9851TIP3 OH2 451 10.677 8.502 0.251 0.1310 0.0046 -0.2159 9851TIP3 H1 452 10.614 8.492 0.180 -1.8450 -1.3292 1.6078 9851TIP3 H2 453 10.642 8.574 0.304 1.7349 1.1854 -0.6863 9852TIP3 OH2 454 0.241 0.203 13.251 0.3285 0.2710 -0.1166 9852TIP3 H1 455 0.198 0.242 13.175 0.0620 0.6959 0.2438 9852TIP3 H2 456 0.221 0.263 13.323 -0.6553 -0.8575 0.5921 9853TIP3 OH2 457 11.219 3.841 13.995 0.2410 0.1970 0.0074 9853TIP3 H1 458 11.272 3.832 14.075 -0.4573 -1.3163 0.3251 9853TIP3 H2 459 11.232 3.759 13.948 -0.5248 0.4769 -0.7077 9854TIP3 OH2 460 0.083 11.015 2.042 0.0767 0.2768 -0.2048 9854TIP3 H1 461 0.063 10.969 1.960 0.6919 -0.2519 -0.0653 9854TIP3 H2 462 0.161 10.971 2.076 -0.7395 -0.1632 1.1793 9855TIP3 OH2 463 6.074 3.906 14.696 0.4360 0.3309 0.1000 9855TIP3 H1 464 6.061 3.829 14.640 -0.0420 -0.3245 1.0750 9855TIP3 H2 465 6.037 3.979 14.646 -0.8582 -0.4007 -0.0451 9856TIP3 OH2 466 0.440 6.392 3.708 0.1742 -0.2194 -0.1203 9856TIP3 H1 467 0.351 6.402 3.673 -0.0033 2.1863 0.8619 9856TIP3 H2 468 0.474 6.315 3.663 -1.7358 -0.1037 -1.9342 9857TIP3 OH2 469 3.746 0.779 14.285 -0.0379 0.1799 -0.5408 9857TIP3 H1 470 3.840 0.765 14.298 -0.0764 -0.1813 -0.6230 9857TIP3 H2 471 3.709 0.778 14.374 0.0714 0.5939 -0.4915 9858TIP3 OH2 472 4.033 6.172 0.778 -0.2541 0.2274 0.5633 9858TIP3 H1 473 4.080 6.234 0.723 0.0088 0.0422 0.5793 9858TIP3 H2 474 3.960 6.142 0.723 1.6790 -2.2335 -0.8529 9859TIP3 OH2 475 5.611 2.599 2.868 -0.3758 0.4877 0.2624 9859TIP3 H1 476 5.699 2.614 2.833 -1.2089 0.7264 -1.8519 9859TIP3 H2 477 5.555 2.660 2.820 -1.6579 0.6828 1.9063 9860TIP3 OH2 478 11.467 6.065 3.385 0.4753 -0.4228 -0.3292 9860TIP3 H1 479 11.478 6.079 3.479 0.4444 -3.1315 0.1648 9860TIP3 H2 480 11.554 6.036 3.355 -0.5036 -4.0615 -0.1086 9861TIP3 OH2 481 0.761 1.266 14.014 0.0123 0.2841 -0.3301 9861TIP3 H1 482 0.671 1.237 13.997 -0.8683 2.6386 0.0157 9861TIP3 H2 483 0.770 1.260 14.109 0.5086 -0.6628 -0.4258 9862TIP3 OH2 484 2.915 1.437 11.015 0.5391 -0.3124 -0.4127 9862TIP3 H1 485 2.911 1.366 10.951 -0.5138 -0.3797 -0.2869 9862TIP3 H2 486 2.913 1.516 10.963 -0.1510 -0.3683 -0.4724 9863TIP3 OH2 487 6.839 9.110 5.257 -0.0606 0.8795 -0.2495 9863TIP3 H1 488 6.809 9.097 5.167 0.6400 1.5777 -0.5992 9863TIP3 H2 489 6.760 9.105 5.310 -0.4032 -0.1357 -0.8364 9864TIP3 OH2 490 0.769 3.544 13.867 0.2107 -0.6254 0.2431 9864TIP3 H1 491 0.803 3.566 13.954 -0.0393 -1.0461 0.4452 9864TIP3 H2 492 0.750 3.629 13.827 2.2767 -0.3214 -0.1954 9865TIP3 OH2 493 6.762 11.270 2.789 0.6648 0.5222 -0.4771 9865TIP3 H1 494 6.773 11.190 2.841 -1.2571 1.6845 1.8979 9865TIP3 H2 495 6.670 11.269 2.761 1.3777 0.4508 -3.1419 9866TIP3 OH2 496 6.498 2.581 14.491 -0.4202 -0.5944 -0.0518 9866TIP3 H1 497 6.565 2.528 14.533 0.4914 -0.0355 -0.7477 9866TIP3 H2 498 6.546 2.655 14.454 -1.2655 -0.7286 -1.5036 9867TIP3 OH2 499 8.494 8.111 0.224 -0.4043 0.4221 -0.1472 9867TIP3 H1 500 8.426 8.112 0.156 -0.3110 1.5664 -0.2408 9867TIP3 H2 501 8.444 8.106 0.306 -0.5372 -0.3740 -0.2678 9868TIP3 OH2 502 9.147 7.726 1.451 0.1080 0.4026 0.3432 9868TIP3 H1 503 9.117 7.722 1.542 1.3160 0.3483 0.7559 9868TIP3 H2 504 9.240 7.703 1.455 0.2003 0.4721 -0.9014 9869TIP3 OH2 505 3.688 5.949 8.321 -0.1376 0.3604 -0.5730 9869TIP3 H1 506 3.677 5.971 8.228 0.3583 1.5432 -0.3744 9869TIP3 H2 507 3.746 6.017 8.355 -1.0187 0.4760 0.8050 9870TIP3 OH2 508 10.639 11.572 1.664 -0.0594 -0.3511 0.1538 9870TIP3 H1 509 10.544 11.566 1.654 0.0587 -0.6265 -0.9031 9870TIP3 H2 510 10.666 11.634 1.597 0.4969 -0.1972 0.5201 9871TIP3 OH2 511 0.038 6.624 0.863 -0.3166 -0.5257 -0.1967 9871TIP3 H1 512 0.116 6.674 0.840 0.3562 -1.7418 -0.6344 9871TIP3 H2 513 0.020 6.570 0.786 -2.0621 0.2811 -0.4095 9872TIP3 OH2 514 8.223 10.992 14.889 0.1734 0.6741 0.1069 9872TIP3 H1 515 8.173 11.071 14.907 0.0674 0.4357 0.9197 9872TIP3 H2 516 8.189 10.927 14.951 0.7205 0.1906 -0.0862 9873TIP3 OH2 517 6.834 4.451 12.280 0.1368 0.3025 0.6976 9873TIP3 H1 518 6.860 4.372 12.232 -1.0111 0.2005 0.2204 9873TIP3 H2 519 6.907 4.512 12.267 0.6320 -0.3597 0.3209 9874TIP3 OH2 520 11.653 0.127 9.277 0.0570 0.5701 0.2614 9874TIP3 H1 521 11.659 0.068 9.352 -0.4223 -0.6437 -0.6094 9874TIP3 H2 522 11.595 0.081 9.215 -0.8110 2.2201 -0.2197 9875TIP3 OH2 523 4.381 9.791 10.847 0.6607 -0.0519 0.2457 9875TIP3 H1 524 4.287 9.807 10.862 -0.2240 -0.3259 -3.8887 9875TIP3 H2 525 4.424 9.872 10.873 -0.8866 0.5885 0.9606 9876TIP3 OH2 526 10.876 5.935 5.254 -0.2790 -0.0879 -0.5791 9876TIP3 H1 527 10.810 5.866 5.242 0.4680 -0.8592 -0.2904 9876TIP3 H2 528 10.959 5.893 5.231 0.1216 0.8730 -0.9148 9877TIP3 OH2 529 4.717 11.097 13.891 -0.3091 -0.2865 0.3139 9877TIP3 H1 530 4.714 11.192 13.908 -0.2547 0.1053 -1.6306 9877TIP3 H2 531 4.631 11.065 13.916 0.3899 -0.1744 3.1618 9878TIP3 OH2 532 4.351 0.954 11.480 -0.0492 -0.0339 -0.2846 9878TIP3 H1 533 4.368 1.047 11.463 -1.8154 0.0149 -2.1149 9878TIP3 H2 534 4.433 0.910 11.459 1.5962 1.2174 2.7764 9879TIP3 OH2 535 6.703 10.104 11.550 0.0730 0.0020 0.1461 9879TIP3 H1 536 6.676 10.028 11.498 -1.8336 0.9119 -0.2609 9879TIP3 H2 537 6.637 10.170 11.532 1.0264 1.3600 1.4452 9880TIP3 OH2 538 9.914 8.071 2.010 -0.4028 -0.0849 -0.0032 9880TIP3 H1 539 9.902 7.998 2.070 -1.5946 0.0246 -0.0897 9880TIP3 H2 540 9.881 8.147 2.058 -1.6042 -0.0365 -0.8705 9881TIP3 OH2 541 9.992 4.741 0.450 -0.3245 -0.1389 0.9833 9881TIP3 H1 542 10.009 4.823 0.495 0.7015 -0.0257 0.4346 9881TIP3 H2 543 10.045 4.677 0.496 0.7319 -0.0203 -0.0319 9882TIP3 OH2 544 11.847 8.136 2.570 0.5058 0.5895 -0.1755 9882TIP3 H1 545 11.833 8.055 2.619 -0.5420 0.7595 -0.1719 9882TIP3 H2 546 11.927 8.120 2.519 -0.6344 -1.1258 -1.5417 9883TIP3 OH2 547 7.470 11.005 11.317 -0.5932 -0.4333 0.0248 9883TIP3 H1 548 7.464 11.007 11.222 1.2390 -1.0403 -0.1475 9883TIP3 H2 549 7.558 11.037 11.336 -0.6789 -0.9836 1.4724 9884TIP3 OH2 550 1.955 5.099 0.068 -0.2048 -0.0628 0.1555 9884TIP3 H1 551 2.009 5.123 0.144 0.6935 0.7738 -0.7068 9884TIP3 H2 552 2.014 5.048 0.013 -0.4453 0.4291 -0.5692 9885TIP3 OH2 553 5.374 3.007 0.822 -0.2997 -0.3723 0.6090 9885TIP3 H1 554 5.281 3.027 0.815 -0.1728 0.0738 0.1283 9885TIP3 H2 555 5.382 2.921 0.781 -0.4858 -0.3709 0.5669 9886TIP3 OH2 556 4.888 4.775 14.705 -0.6207 -0.6499 0.7841 9886TIP3 H1 557 4.794 4.763 14.690 -0.6685 -0.0064 0.5580 9886TIP3 H2 558 4.924 4.790 14.618 -0.2712 -1.1010 0.8479 9887TIP3 OH2 559 0.926 4.360 13.814 -0.3992 -0.4843 -0.0949 9887TIP3 H1 560 0.917 4.456 13.817 0.3656 -0.3542 -1.2282 9887TIP3 H2 561 0.898 4.336 13.726 -0.2800 -1.2713 0.0795 9888TIP3 OH2 562 10.131 10.881 3.871 0.0744 -0.1192 -0.1214 9888TIP3 H1 563 10.226 10.865 3.871 0.1781 0.4498 -0.5719 9888TIP3 H2 564 10.119 10.951 3.806 -0.5985 0.1372 0.2685 9889TIP3 OH2 565 5.896 10.907 9.292 -0.4660 -0.2888 0.5359 9889TIP3 H1 566 5.888 10.972 9.361 1.7874 -0.8906 1.4656 9889TIP3 H2 567 5.902 10.957 9.211 -3.7921 0.4101 0.5852 9890TIP3 OH2 568 5.671 10.510 14.781 0.2674 -0.0821 0.0649 9890TIP3 H1 569 5.675 10.421 14.814 0.4748 0.3119 1.1527 9890TIP3 H2 570 5.584 10.541 14.804 0.1164 -0.0615 -0.5030 9891TIP3 OH2 571 2.337 10.713 0.764 0.3613 -0.4949 0.5334 9891TIP3 H1 572 2.424 10.716 0.722 -0.5493 0.5118 -1.4167 9891TIP3 H2 573 2.331 10.796 0.812 -0.7685 1.1099 -2.1654 9892TIP3 OH2 574 10.968 4.914 13.639 0.4220 -0.7907 0.9222 9892TIP3 H1 575 10.950 4.873 13.554 -0.0683 -1.0477 1.1424 9892TIP3 H2 576 11.052 4.877 13.666 -0.4963 -2.5199 1.6121 9893TIP3 OH2 577 10.018 7.528 3.255 -0.3162 -0.8831 -0.1576 9893TIP3 H1 578 9.929 7.553 3.280 -0.2417 -0.8582 0.0850 9893TIP3 H2 579 10.009 7.490 3.167 -0.4632 -0.1936 -0.4487 9894TIP3 OH2 580 9.371 8.527 11.790 0.3811 0.1874 0.2066 9894TIP3 H1 581 9.421 8.516 11.708 2.3947 1.0147 1.2675 9894TIP3 H2 582 9.305 8.458 11.786 1.0376 -0.4072 -1.6888 9895TIP3 OH2 583 10.162 2.663 10.512 0.1776 0.9238 0.1019 9895TIP3 H1 584 10.071 2.647 10.539 0.3369 1.9056 1.3294 9895TIP3 H2 585 10.185 2.586 10.460 -1.5186 0.9062 -0.6903 9896TIP3 OH2 586 0.255 7.309 1.102 -0.3714 -0.3234 0.0380 9896TIP3 H1 587 0.204 7.237 1.065 -1.8917 0.7449 -0.0139 9896TIP3 H2 588 0.226 7.316 1.192 0.6679 -0.5441 0.4090 9897TIP3 OH2 589 9.635 3.592 11.610 -0.1725 0.5698 -0.4562 9897TIP3 H1 590 9.685 3.537 11.549 0.3128 2.2409 -1.6396 9897TIP3 H2 591 9.642 3.680 11.574 0.0535 1.6358 1.9781 9898TIP3 OH2 592 1.334 10.632 2.531 -0.5467 -0.1714 -0.0669 9898TIP3 H1 593 1.400 10.680 2.580 -1.0595 -1.0213 1.5300 9898TIP3 H2 594 1.253 10.680 2.546 -0.9502 -1.1371 1.0596 9899TIP3 OH2 595 0.112 11.272 11.233 0.0926 0.0926 -0.3377 9899TIP3 H1 596 0.179 11.233 11.290 0.1486 1.1519 0.3423 9899TIP3 H2 597 0.111 11.215 11.156 -1.7455 -2.9324 1.6961 9900TIP3 OH2 598 1.224 3.729 12.800 0.1524 0.0748 0.3934 9900TIP3 H1 599 1.304 3.778 12.818 0.4759 -1.2403 3.0723 9900TIP3 H2 600 1.166 3.749 12.874 -0.8857 -1.1755 -0.0351 9901TIP3 OH2 601 3.329 8.905 5.202 -0.1694 -0.9538 -0.0794 9901TIP3 H1 602 3.332 8.834 5.137 2.1213 -0.6601 -0.3636 9901TIP3 H2 603 3.418 8.908 5.238 -1.5092 -1.6576 3.7574 9902TIP3 OH2 604 5.215 8.656 11.520 -0.2219 -0.3221 -0.1053 9902TIP3 H1 605 5.266 8.660 11.439 -1.9107 -2.1320 -1.3698 9902TIP3 H2 606 5.144 8.594 11.500 -1.2943 -0.0301 2.4426 9903TIP3 OH2 607 2.007 11.782 10.804 -0.0382 0.3313 0.3887 9903TIP3 H1 608 2.068 11.855 10.814 1.3799 -0.6967 -0.4056 9903TIP3 H2 609 2.013 11.758 10.711 0.4830 -1.5369 0.8497 9904TIP3 OH2 610 11.726 11.237 1.513 -0.1121 0.5850 -0.0296 9904TIP3 H1 611 11.731 11.248 1.418 -0.6635 -0.8789 -0.2568 9904TIP3 H2 612 11.809 11.271 1.546 0.1573 0.9343 -1.0487 9905TIP3 OH2 613 2.599 1.968 1.726 0.1946 -0.5116 -0.3547 9905TIP3 H1 614 2.577 2.043 1.782 1.0772 0.0825 -0.7762 9905TIP3 H2 615 2.518 1.918 1.719 0.0866 -0.6569 1.5327 9906TIP3 OH2 616 8.248 1.176 15.075 -0.9453 0.0492 0.1530 9906TIP3 H1 617 8.182 1.243 15.058 -0.4772 0.0449 -1.8688 9906TIP3 H2 618 8.201 1.093 15.067 -0.7973 0.0573 -0.8472 9907TIP3 OH2 619 10.068 9.132 11.829 0.1345 0.1453 -0.0846 9907TIP3 H1 620 10.163 9.141 11.819 0.0445 -0.0287 -1.3014 9907TIP3 H2 621 10.053 9.135 11.923 1.4705 -0.9694 0.1963 9908TIP3 OH2 622 10.066 3.566 12.129 -0.3251 -0.7365 -0.2406 9908TIP3 H1 623 10.147 3.599 12.091 0.6929 -1.7258 0.9770 9908TIP3 H2 624 10.080 3.472 12.136 -0.6112 -0.6605 2.1379 9909TIP3 OH2 625 4.484 3.549 10.320 -0.1436 -0.2525 0.1157 9909TIP3 H1 626 4.572 3.512 10.320 0.9632 1.7817 3.9962 9909TIP3 H2 627 4.439 3.504 10.391 -1.1740 0.8599 0.2010 9910TIP3 OH2 628 7.187 0.552 1.515 0.0286 0.4711 -0.0470 9910TIP3 H1 629 7.207 0.479 1.574 0.4995 1.6681 1.3096 9910TIP3 H2 630 7.271 0.576 1.477 -0.1063 0.4120 -0.3916 9911TIP3 OH2 631 2.863 11.542 14.690 -0.6531 0.2956 -0.1357 9911TIP3 H1 632 2.856 11.461 14.740 -2.0428 0.0590 -0.6804 9911TIP3 H2 633 2.925 11.523 14.621 -1.5274 -0.5696 -0.7150 9912TIP3 OH2 634 8.162 9.026 5.689 0.0686 -0.0026 0.2580 9912TIP3 H1 635 8.180 9.011 5.596 -0.7852 0.8540 -0.0602 9912TIP3 H2 636 8.230 9.089 5.716 -1.2518 1.8359 -0.4903 9913TIP3 OH2 637 11.664 4.950 12.474 -0.4126 0.3670 -0.2731 9913TIP3 H1 638 11.697 5.036 12.449 -0.0181 -0.2087 -1.8721 9913TIP3 H2 639 11.730 4.889 12.442 -0.7544 -0.5592 0.7136 9914TIP3 OH2 640 1.890 11.653 3.786 -0.1565 -0.1996 -0.1551 9914TIP3 H1 641 1.981 11.636 3.761 0.5309 2.0904 0.4737 9914TIP3 H2 642 1.879 11.606 3.869 1.2406 1.2524 0.9302 9915TIP3 OH2 643 1.232 2.890 4.595 0.3064 0.3602 0.4241 9915TIP3 H1 644 1.267 2.820 4.650 2.7129 1.2823 0.1458 9915TIP3 H2 645 1.176 2.941 4.654 0.7602 -0.1738 1.3336 9916TIP3 OH2 646 6.666 11.093 15.398 0.3242 0.6060 -0.7105 9916TIP3 H1 647 6.581 11.131 15.423 0.6076 0.8326 -0.0626 9916TIP3 H2 648 6.725 11.119 0.008 0.2834 -1.9599 0.3826 9917TIP3 OH2 649 4.244 0.751 0.602 -0.1719 0.4716 0.2750 9917TIP3 H1 650 4.249 0.840 0.637 1.0840 -0.0547 1.5250 9917TIP3 H2 651 4.196 0.702 0.668 -0.4046 0.0949 -0.1671 9918TIP3 OH2 652 9.936 4.892 0.176 0.2965 0.9083 0.0714 9918TIP3 H1 653 9.941 4.898 0.271 2.5775 0.6909 0.0225 9918TIP3 H2 654 9.855 4.843 0.159 -0.6357 1.7504 1.8236 9919TIP3 OH2 655 9.700 10.858 11.265 -0.8385 -0.6038 -0.1183 9919TIP3 H1 656 9.765 10.898 11.206 1.0486 -0.4607 1.9227 9919TIP3 H2 657 9.640 10.930 11.285 0.3472 0.2310 0.5732 9920TIP3 OH2 658 1.802 3.688 2.937 0.6640 -0.2842 -0.1280 9920TIP3 H1 659 1.760 3.623 2.881 -0.6196 -0.5046 1.0489 9920TIP3 H2 660 1.863 3.638 2.991 1.7188 -0.1038 -1.1036 9921TIP3 OH2 661 3.324 3.083 10.841 -0.4560 -0.1166 -0.4637 9921TIP3 H1 662 3.381 3.014 10.872 -0.6413 0.0914 0.3562 9921TIP3 H2 663 3.249 3.082 10.900 0.0693 1.5322 0.3121 9922TIP3 OH2 664 8.013 4.747 1.070 -0.1325 0.5131 0.4687 9922TIP3 H1 665 8.002 4.660 1.031 2.0460 0.4754 -0.2421 9922TIP3 H2 666 7.925 4.774 1.094 -1.0241 -1.3742 -0.4160 9923TIP3 OH2 667 5.608 2.890 1.074 -0.1595 -0.1844 -0.0889 9923TIP3 H1 668 5.623 2.815 1.016 2.5206 0.9634 -1.0365 9923TIP3 H2 669 5.619 2.967 1.017 0.5393 0.9494 1.5191 9924TIP3 OH2 670 3.908 4.820 12.849 -0.1919 0.9145 -0.1261 9924TIP3 H1 671 3.929 4.828 12.942 -0.1293 0.8857 -0.1378 9924TIP3 H2 672 3.895 4.727 12.834 0.7242 0.8095 -0.3436 9925TIP3 OH2 673 2.294 5.310 0.569 -0.4042 -0.6094 0.0981 9925TIP3 H1 674 2.257 5.222 0.568 -0.6187 -0.5378 0.7849 9925TIP3 H2 675 2.385 5.298 0.593 -0.7296 -0.5677 1.4606 9926TIP3 OH2 676 3.348 12.089 14.133 -0.2525 -0.5419 -0.4208 9926TIP3 H1 677 3.410 0.036 14.153 0.6174 -1.0832 -1.1617 9926TIP3 H2 678 3.393 12.034 14.069 -2.2983 0.2196 -2.6589 9927TIP3 OH2 679 0.544 2.590 10.685 0.2489 0.4758 -0.0253 9927TIP3 H1 680 0.453 2.579 10.661 -0.0963 -0.9493 1.6862 9927TIP3 H2 681 0.593 2.535 10.623 -0.2803 -0.4261 0.3330 9928TIP3 OH2 682 5.200 10.399 4.369 -0.0648 -0.1122 0.2881 9928TIP3 H1 683 5.180 10.361 4.284 0.9877 1.2317 -0.5872 9928TIP3 H2 684 5.199 10.494 4.355 -0.9258 0.1904 2.0207 9929TIP3 OH2 685 5.901 9.924 0.814 -0.0605 0.3495 -0.1995 9929TIP3 H1 686 5.840 9.859 0.850 0.8751 -0.5670 -0.2370 9929TIP3 H2 687 5.854 9.963 0.741 -0.3064 -0.9357 -0.7510 9930TIP3 OH2 688 0.210 8.445 0.888 -0.4601 0.0817 -0.4119 9930TIP3 H1 689 0.261 8.473 0.964 -0.2672 -0.1094 -0.4696 9930TIP3 H2 690 0.176 8.359 0.912 -1.9419 0.7965 0.1897 9931TIP3 OH2 691 6.833 2.236 0.720 0.2505 -0.1901 0.3890 9931TIP3 H1 692 6.904 2.206 0.662 0.3157 -0.3074 0.5282 9931TIP3 H2 693 6.758 2.183 0.695 0.1249 0.1549 0.0240 9932TIP3 OH2 694 11.927 8.141 13.564 -0.4252 0.8945 -0.0717 9932TIP3 H1 695 12.016 8.148 13.600 -0.7203 2.2564 0.4375 9932TIP3 H2 696 11.937 8.164 13.471 0.0844 -1.1288 -0.5697 9933TIP3 OH2 697 5.458 10.111 2.435 -0.1507 0.1336 -0.0092 9933TIP3 H1 698 5.547 10.079 2.443 -0.1171 0.6112 2.1684 9933TIP3 H2 699 5.466 10.206 2.443 -0.7769 0.2652 -0.7943 9934TIP3 OH2 700 9.518 10.441 8.947 0.4646 0.3746 -0.2438 9934TIP3 H1 701 9.431 10.482 8.955 -0.1477 -1.1981 2.5291 9934TIP3 H2 702 9.556 10.482 8.869 -2.0007 2.5088 -0.4951 9935TIP3 OH2 703 3.877 9.548 13.622 -0.7429 -0.3945 0.1443 9935TIP3 H1 704 3.789 9.577 13.646 -1.2144 -0.7304 -1.1167 9935TIP3 H2 705 3.885 9.461 13.660 -1.1234 -0.5411 -0.1071 9936TIP3 OH2 706 0.429 10.613 1.347 -0.4475 -0.1996 0.4009 9936TIP3 H1 707 0.485 10.680 1.386 0.5537 -0.6064 -0.3028 9936TIP3 H2 708 0.467 10.530 1.376 -2.7573 -0.5463 2.8249 9937TIP3 OH2 709 7.269 5.913 11.670 0.3080 -0.4804 -0.4015 9937TIP3 H1 710 7.231 5.955 11.747 -0.0385 0.4067 -1.0439 9937TIP3 H2 711 7.325 5.980 11.631 -0.4295 -0.5297 -1.5724 9938TIP3 OH2 712 2.660 11.159 10.287 0.1080 -0.0664 -0.1449 9938TIP3 H1 713 2.613 11.224 10.234 0.7514 2.6005 2.2715 9938TIP3 H2 714 2.599 11.087 10.297 -2.0623 1.6490 -0.2207 9939TIP3 OH2 715 6.139 5.995 14.073 0.0099 0.5159 0.1936 9939TIP3 H1 716 6.077 5.922 14.071 -1.0743 1.3926 0.6137 9939TIP3 H2 717 6.133 6.029 14.162 1.2896 0.4686 0.3057 9940TIP3 OH2 718 5.336 2.350 14.990 0.0208 0.1473 -0.0851 9940TIP3 H1 719 5.359 2.305 14.909 -0.4550 -0.2813 0.0134 9940TIP3 H2 720 5.388 2.305 15.057 0.1020 0.2328 -0.0894 9941TIP3 OH2 721 10.378 0.397 12.279 -0.3098 -0.2171 -0.2645 9941TIP3 H1 722 10.370 0.380 12.373 0.2569 -0.3268 -0.2299 9941TIP3 H2 723 10.389 0.310 12.240 1.7736 -0.0301 -0.1804 9942TIP3 OH2 724 9.907 11.017 5.446 0.3576 0.5563 0.0961 9942TIP3 H1 725 10.002 11.025 5.436 0.5735 -0.9426 0.7498 9942TIP3 H2 726 9.874 11.007 5.357 0.8021 1.0627 -0.1350 9943TIP3 OH2 727 9.772 3.794 1.693 0.4395 -0.2327 0.2498 9943TIP3 H1 728 9.758 3.720 1.753 0.6632 0.3222 0.9983 9943TIP3 H2 729 9.703 3.856 1.715 -0.3919 -0.6280 -1.0826 9944TIP3 OH2 730 0.508 3.179 13.662 -0.1843 0.4102 -0.4196 9944TIP3 H1 731 0.444 3.135 13.718 0.4967 0.1076 0.1423 9944TIP3 H2 732 0.464 3.190 13.578 -0.7415 -0.3654 -0.2347 9945TIP3 OH2 733 7.725 9.246 1.016 0.3654 0.1998 0.0699 9945TIP3 H1 734 7.690 9.193 0.944 -1.0831 -0.3837 1.1666 9945TIP3 H2 735 7.778 9.313 0.972 0.8329 -1.0942 -1.4449 9946TIP3 OH2 736 8.588 11.490 14.736 0.6286 0.0455 0.0052 9946TIP3 H1 737 8.664 11.457 14.785 1.6590 0.9868 -0.9104 9946TIP3 H2 738 8.571 11.576 14.773 0.2521 0.0060 -0.0713 9947TIP3 OH2 739 8.061 1.699 12.405 0.3141 0.2287 -0.4291 9947TIP3 H1 740 8.133 1.726 12.463 0.2644 0.0136 -0.2673 9947TIP3 H2 741 8.005 1.776 12.399 -0.0090 0.0583 0.3121 9948TIP3 OH2 742 5.386 1.290 10.963 0.2992 -0.1845 0.0807 9948TIP3 H1 743 5.351 1.340 11.036 -1.5853 -0.2011 -0.7575 9948TIP3 H2 744 5.332 1.211 10.960 -0.7252 0.5300 -2.2431 9949TIP3 OH2 745 9.632 0.321 0.492 -0.1263 0.2036 0.7162 9949TIP3 H1 746 9.621 0.416 0.490 1.1348 0.3735 0.8119 9949TIP3 H2 747 9.660 0.302 0.581 -0.2573 -0.2473 0.6656 9950TIP3 OH2 748 6.681 0.067 11.352 -0.2979 0.0677 0.7499 9950TIP3 H1 749 6.667 0.161 11.344 0.7051 0.1667 -0.0234 9950TIP3 H2 750 6.647 0.045 11.439 -1.0281 1.0390 0.7225 9951TIP3 OH2 751 3.365 11.566 14.327 1.0135 -0.0447 -0.0164 9951TIP3 H1 752 3.384 11.659 14.319 0.5696 0.1549 1.0529 9951TIP3 H2 753 3.384 11.530 14.241 -0.2780 1.2967 -0.9109 9952TIP3 OH2 754 6.383 2.575 10.429 0.3649 -0.0019 -0.4551 9952TIP3 H1 755 6.353 2.549 10.516 1.8465 -1.1074 -0.2421 9952TIP3 H2 756 6.346 2.508 10.370 -2.7668 2.0970 -1.1335 9953TIP3 OH2 757 9.235 1.775 13.502 0.2254 0.7505 0.1733 9953TIP3 H1 758 9.324 1.774 13.466 -0.1235 0.7644 -0.7191 9953TIP3 H2 759 9.189 1.705 13.455 -0.6345 1.6972 -0.4384 9954TIP3 OH2 760 8.170 9.821 0.352 0.2688 -0.3487 -0.4466 9954TIP3 H1 761 8.148 9.793 0.263 1.7769 0.1940 -1.0254 9954TIP3 H2 762 8.109 9.893 0.370 -1.2718 -1.6480 -0.3000 9955TIP3 OH2 763 5.451 3.044 9.477 -0.0938 -0.1896 -0.0337 9955TIP3 H1 764 5.450 3.139 9.466 -2.8129 -0.2229 -0.7705 9955TIP3 H2 765 5.520 3.028 9.542 1.7419 2.0625 -1.2978 9956TIP3 OH2 766 11.956 10.263 10.354 -0.5401 0.1877 -0.1696 9956TIP3 H1 767 11.894 10.301 10.415 -0.0072 0.2315 0.3488 9956TIP3 H2 768 11.902 10.212 10.294 -1.0701 0.1841 0.3040 9957TIP3 OH2 769 8.858 5.637 15.077 0.5446 -0.0918 -0.2967 9957TIP3 H1 770 8.889 5.552 15.047 1.1488 -0.1150 0.3557 9957TIP3 H2 771 8.785 5.659 15.018 0.2829 -1.1238 -0.3762 9958TIP3 OH2 772 2.105 9.718 10.998 -0.1211 0.0865 -0.3008 9958TIP3 H1 773 2.151 9.665 10.933 -1.4165 -0.1503 -1.0565 9958TIP3 H2 774 2.110 9.808 10.964 0.5596 0.2047 0.0902 9959TIP3 OH2 775 9.686 4.282 1.895 -0.3700 0.4771 0.3374 9959TIP3 H1 776 9.696 4.377 1.883 -1.0649 0.8768 2.4777 9959TIP3 H2 777 9.695 4.269 1.990 -0.3339 -1.6100 0.0898 9960TIP3 OH2 778 8.228 4.393 14.683 0.5050 -0.1442 -0.0359 9960TIP3 H1 779 8.274 4.434 14.610 -0.2136 -0.4520 -0.6785 9960TIP3 H2 780 8.296 4.370 14.746 1.4266 -2.1068 -1.6800 9961TIP3 OH2 781 11.826 9.600 14.448 0.1054 0.3492 -0.1756 9961TIP3 H1 782 11.895 9.579 14.385 0.0732 -0.6302 0.0992 9961TIP3 H2 783 11.748 9.614 14.394 0.3900 0.9407 -0.4464 9962TIP3 OH2 784 0.795 2.997 1.098 -0.0975 0.3113 -0.0708 9962TIP3 H1 785 0.863 2.938 1.132 -3.2314 -2.9822 1.1830 9962TIP3 H2 786 0.804 2.991 1.002 0.8007 -0.8420 0.0597 9963TIP3 OH2 787 4.352 9.207 13.234 -0.2956 0.8592 -0.4517 9963TIP3 H1 788 4.332 9.287 13.284 0.8945 -0.9280 3.3063 9963TIP3 H2 789 4.272 9.155 13.240 0.4250 -0.1362 1.4636 9964TIP3 OH2 790 10.963 5.241 0.905 -0.1187 0.4463 0.5133 9964TIP3 H1 791 10.975 5.326 0.947 1.3168 0.4681 0.0962 9964TIP3 H2 792 11.035 5.234 0.843 -2.5880 0.8280 -2.7043 9965TIP3 OH2 793 9.852 11.549 4.803 0.3769 -0.3595 -0.5576 9965TIP3 H1 794 9.931 11.600 4.786 -1.0589 2.0787 -0.2766 9965TIP3 H2 795 9.803 11.553 4.721 -1.4001 1.8747 0.5241 9966TIP3 OH2 796 3.090 8.619 1.179 0.3677 0.6686 -0.2715 9966TIP3 H1 797 3.100 8.678 1.104 -3.0916 0.6942 -0.8585 9966TIP3 H2 798 3.087 8.677 1.255 2.9759 0.7067 -0.1183 9967TIP3 OH2 799 8.156 10.052 4.692 0.3587 0.5464 -0.1816 9967TIP3 H1 800 8.127 10.143 4.697 -2.2672 -0.2614 2.0032 9967TIP3 H2 801 8.075 10.002 4.682 1.7091 -1.6072 -1.1251 9968TIP3 OH2 802 10.509 11.087 12.625 -0.0821 0.0581 -0.2974 9968TIP3 H1 803 10.534 11.017 12.565 1.2134 -0.3174 0.6517 9968TIP3 H2 804 10.504 11.046 12.711 -0.4206 0.9027 0.1055 9969TIP3 OH2 805 10.379 1.174 10.674 0.0957 0.5627 0.2448 9969TIP3 H1 806 10.364 1.116 10.600 2.8895 -0.4908 0.4139 9969TIP3 H2 807 10.415 1.254 10.636 -1.3934 1.2688 0.2458 9970TIP3 OH2 808 11.943 6.946 9.830 -0.0711 0.0637 -0.6153 9970TIP3 H1 809 11.963 6.863 9.873 -0.0630 0.3311 -0.1002 9970TIP3 H2 810 11.981 7.012 9.887 0.4270 0.3956 -1.3172 9971TIP3 OH2 811 4.783 11.661 10.229 -0.1149 0.3303 -0.7630 9971TIP3 H1 812 4.840 11.663 10.152 0.7705 0.4531 -0.1277 9971TIP3 H2 813 4.782 11.751 10.261 0.8998 -0.0205 0.3274 9972TIP3 OH2 814 10.765 1.698 11.774 0.0509 0.2153 -0.3548 9972TIP3 H1 815 10.670 1.685 11.783 0.1811 0.0836 1.0030 9972TIP3 H2 816 10.801 1.609 11.779 0.4267 0.4350 1.9876 9973TIP3 OH2 817 6.516 10.985 3.994 -0.2529 -0.1829 0.3859 9973TIP3 H1 818 6.453 11.045 3.954 -0.6917 0.5082 2.0197 9973TIP3 H2 819 6.521 10.911 3.934 -0.2089 1.1723 -1.3535 9974TIP3 OH2 820 7.860 9.409 11.329 0.4392 -0.2908 0.0678 9974TIP3 H1 821 7.895 9.459 11.255 0.0958 -0.4898 -0.2284 9974TIP3 H2 822 7.770 9.387 11.303 0.7056 -1.3843 0.0310 9975TIP3 OH2 823 6.086 11.962 1.202 -0.4488 0.0356 -0.4176 9975TIP3 H1 824 6.107 11.876 1.236 -1.9115 -0.1015 0.2182 9975TIP3 H2 825 6.144 12.022 1.248 -0.0516 -0.5172 -0.2033 9976TIP3 OH2 826 6.556 12.053 15.067 0.3252 -0.1023 -0.4319 9976TIP3 H1 827 6.616 12.052 14.993 0.4899 0.2764 -0.3068 9976TIP3 H2 828 6.597 11.995 15.132 0.4920 0.0531 -0.3970 9977TIP3 OH2 829 1.357 4.662 15.096 -0.3228 0.0346 0.4114 9977TIP3 H1 830 1.448 4.663 15.126 0.4531 -3.4242 -1.2264 9977TIP3 H2 831 1.342 4.749 15.059 2.3192 0.7074 0.7224 9978TIP3 OH2 832 3.558 0.674 3.329 -0.3121 0.0009 0.4660 9978TIP3 H1 833 3.573 0.582 3.350 0.3503 0.4412 2.1179 9978TIP3 H2 834 3.559 0.718 3.414 0.4756 1.6826 -0.3573 9979TIP3 OH2 835 6.854 6.557 4.339 -0.0233 0.3813 -0.1818 9979TIP3 H1 836 6.916 6.630 4.348 -0.3644 0.5827 0.7895 9979TIP3 H2 837 6.847 6.522 4.428 0.5622 -1.2226 -0.7335 9980TIP3 OH2 838 11.467 9.313 4.187 -0.2060 -0.4722 -0.5925 9980TIP3 H1 839 11.524 9.313 4.111 -1.0039 -1.2195 -1.2136 9980TIP3 H2 840 11.444 9.405 4.201 1.1370 -0.1583 -0.3165 9981TIP3 OH2 841 7.475 1.932 0.688 -0.5740 0.6276 0.3589 9981TIP3 H1 842 7.483 1.838 0.674 0.4863 0.9334 -1.5028 9981TIP3 H2 843 7.382 1.951 0.674 -0.6629 -0.0433 0.0063 9982TIP3 OH2 844 3.663 6.073 11.929 0.0438 0.1434 0.6149 9982TIP3 H1 845 3.681 5.979 11.939 -1.6210 -0.2190 0.4990 9982TIP3 H2 846 3.655 6.086 11.835 0.3701 0.4192 0.6264 9983TIP3 OH2 847 10.514 9.677 2.336 0.3074 -0.7989 1.3903 9983TIP3 H1 848 10.425 9.706 2.359 0.5518 -0.1411 1.5452 9983TIP3 H2 849 10.571 9.746 2.371 0.8685 -1.1337 1.1491 9984TIP3 OH2 850 2.591 2.091 10.659 0.1025 -0.3200 0.0591 9984TIP3 H1 851 2.520 2.027 10.671 1.5749 -1.7208 1.8567 9984TIP3 H2 852 2.669 2.037 10.646 1.2874 1.1253 0.9121 9985TIP3 OH2 853 8.039 11.038 9.976 -0.1104 0.3453 -0.0411 9985TIP3 H1 854 8.013 11.124 9.943 1.9135 0.5903 -1.1770 9985TIP3 H2 855 8.074 10.993 9.900 1.7831 -0.2727 1.1120 9986TIP3 OH2 856 1.067 9.307 11.603 0.3597 0.2677 -0.1535 9986TIP3 H1 857 1.057 9.381 11.543 -0.0936 2.7825 2.7303 9986TIP3 H2 858 1.149 9.266 11.576 -0.6339 0.1471 -3.4443 9987TIP3 OH2 859 6.859 6.039 15.364 0.2700 -0.4301 -0.2566 9987TIP3 H1 860 6.925 6.003 15.422 0.7520 -0.9117 -1.0781 9987TIP3 H2 861 6.860 5.981 15.288 -0.6594 -0.0784 -0.5503 9988TIP3 OH2 862 11.178 10.218 14.218 -0.0964 0.5372 -0.1961 9988TIP3 H1 863 11.215 10.195 14.304 -0.8761 1.4675 0.4141 9988TIP3 H2 864 11.139 10.304 14.231 -0.3798 0.6186 -1.4554 9989TIP3 OH2 865 7.933 0.504 14.628 0.5091 0.0411 -0.2935 9989TIP3 H1 866 7.895 0.501 14.540 -1.1408 -2.2784 0.4147 9989TIP3 H2 867 8.027 0.499 14.613 0.2889 0.0788 -1.9276 9990TIP3 OH2 868 6.217 3.606 0.354 -0.0964 0.1135 0.0211 9990TIP3 H1 869 6.173 3.651 0.427 -2.7291 -0.9620 -0.7878 9990TIP3 H2 870 6.152 3.605 0.284 1.8090 -0.2686 -1.8424 9991TIP3 OH2 871 4.990 1.245 1.786 -0.2869 -0.2151 -0.3695 9991TIP3 H1 872 4.922 1.245 1.718 -1.7166 0.5166 1.0006 9991TIP3 H2 873 5.008 1.338 1.801 -0.3603 -0.3557 0.6154 9992TIP3 OH2 874 5.315 7.304 13.573 -0.0647 0.4049 0.1457 9992TIP3 H1 875 5.352 7.274 13.491 0.8032 0.3331 0.5494 9992TIP3 H2 876 5.318 7.228 13.630 -1.0835 0.3326 0.1082 9993TIP3 OH2 877 4.820 7.457 15.410 -0.4243 -0.1088 0.0182 9993TIP3 H1 878 4.836 7.381 0.005 1.1604 0.1181 -0.0867 9993TIP3 H2 879 4.811 7.530 0.011 1.5475 0.1795 0.0150 9994TIP3 OH2 880 8.598 2.439 3.030 0.0125 -0.3003 0.0749 9994TIP3 H1 881 8.606 2.359 2.978 -2.6774 -1.8147 1.7462 9994TIP3 H2 882 8.664 2.429 3.099 1.0759 -0.0420 -0.8750 9995TIP3 OH2 883 11.084 0.759 4.555 0.3927 -0.4492 -0.1467 9995TIP3 H1 884 11.051 0.683 4.603 0.2456 0.0748 0.6060 9995TIP3 H2 885 11.167 0.729 4.518 0.4707 -0.8978 0.3655 9996TIP3 OH2 886 11.416 9.450 11.660 -0.0981 0.1828 -0.1118 9996TIP3 H1 887 11.465 9.383 11.612 -0.9711 -0.5799 0.0382 9996TIP3 H2 888 11.366 9.495 11.592 1.9412 2.0165 -0.4924 9997TIP3 OH2 889 0.972 7.025 1.159 -0.9980 -0.3924 -0.3688 9997TIP3 H1 890 0.904 7.072 1.208 -0.5219 1.9215 -1.8071 9997TIP3 H2 891 1.053 7.069 1.182 -0.1886 -1.9121 -0.1661 9998TIP3 OH2 892 8.504 9.130 10.209 -0.5419 0.2317 -0.4510 9998TIP3 H1 893 8.441 9.201 10.223 -1.0958 -0.0831 -1.2601 9998TIP3 H2 894 8.585 9.174 10.184 0.4094 0.8067 3.1746 9999TIP3 OH2 895 8.368 2.619 1.392 -0.2147 -0.8045 -0.0918 9999TIP3 H1 896 8.305 2.682 1.358 2.0922 0.3826 -2.6034 9999TIP3 H2 897 8.413 2.665 1.463 -0.1022 -0.4902 -0.3672 10000TIP3 OH2 898 11.906 4.807 10.808 0.2708 -0.3055 0.5168 10000TIP3 H1 899 11.918 4.725 10.856 1.0100 -0.0478 0.7827 10000TIP3 H2 900 11.992 4.825 10.768 0.1453 0.3832 0.5390 10001TIP3 OH2 901 11.843 6.111 1.478 0.1547 -0.0645 0.4087 10001TIP3 H1 902 11.911 6.111 1.546 -1.8437 1.4877 2.6098 10001TIP3 H2 903 11.802 6.025 1.485 1.2862 -0.6878 -0.3337 10002TIP3 OH2 904 6.254 1.579 0.541 -0.2826 -0.2188 -0.4290 10002TIP3 H1 905 6.176 1.535 0.577 -0.6584 -0.3842 -1.4167 10002TIP3 H2 906 6.318 1.576 0.612 -1.1199 -0.2425 0.3407 10003TIP3 OH2 907 9.606 2.920 14.988 0.1626 -0.5437 0.1303 10003TIP3 H1 908 9.630 2.907 14.897 0.3378 0.8857 -0.0515 10003TIP3 H2 909 9.688 2.907 15.036 0.4048 0.1817 -0.0744 10004TIP3 OH2 910 9.268 11.058 3.284 -0.0126 -0.3110 -0.6379 10004TIP3 H1 911 9.193 11.022 3.236 0.1812 1.6274 -2.5152 10004TIP3 H2 912 9.248 11.040 3.376 -0.8503 -3.3256 -1.2828 10005TIP3 OH2 913 1.498 10.257 11.070 0.5601 -0.0131 -0.9960 10005TIP3 H1 914 1.571 10.270 11.009 -0.2201 -1.0978 -2.2173 10005TIP3 H2 915 1.539 10.252 11.156 1.7308 1.2024 -1.4426 10006TIP3 OH2 916 1.059 7.937 13.977 -0.0510 -0.6018 0.3102 10006TIP3 H1 917 0.990 8.003 13.975 0.8511 0.3673 0.1063 10006TIP3 H2 918 1.064 7.911 14.069 0.0333 0.1226 0.5173 10007TIP3 OH2 919 8.880 6.449 4.437 0.0473 0.3712 0.5747 10007TIP3 H1 920 8.946 6.502 4.393 0.9344 -2.1205 -1.3110 10007TIP3 H2 921 8.916 6.434 4.525 0.2504 1.9276 0.7946 10008TIP3 OH2 922 9.355 5.621 1.018 0.6855 -0.1504 0.4824 10008TIP3 H1 923 9.295 5.695 1.017 1.7316 0.7425 -1.3301 10008TIP3 H2 924 9.311 5.552 0.968 -0.3278 -0.8693 2.2462 10009TIP3 OH2 925 4.785 5.047 11.913 -0.4906 -0.0279 0.0989 10009TIP3 H1 926 4.776 5.142 11.911 1.0652 0.2149 1.6880 10009TIP3 H2 927 4.839 5.026 11.837 -1.0925 0.3100 -0.4273 10010TIP3 OH2 928 3.839 9.278 3.310 1.0045 -0.0906 0.3227 10010TIP3 H1 929 3.779 9.350 3.328 0.4539 -0.6899 0.9156 10010TIP3 H2 930 3.911 9.291 3.372 1.5276 0.6513 -0.4173 10011TIP3 OH2 931 8.400 6.820 14.631 -0.1475 -0.1722 0.3535 10011TIP3 H1 932 8.418 6.799 14.723 -0.0252 1.5062 0.7525 10011TIP3 H2 933 8.439 6.748 14.582 1.6610 -0.0618 1.5327 10012TIP3 OH2 934 10.916 0.298 4.199 0.3828 0.1866 -0.2719 10012TIP3 H1 935 10.871 0.357 4.139 0.5245 -1.4748 -2.0885 10012TIP3 H2 936 10.966 0.239 4.143 -0.8489 -2.5897 1.3163 10013TIP3 OH2 937 7.361 11.515 9.010 -1.0150 0.0325 0.6703 10013TIP3 H1 938 7.401 11.569 8.943 -1.8497 -0.4689 -0.2605 10013TIP3 H2 939 7.435 11.477 9.058 -0.2882 -1.4044 -1.4228 10014TIP3 OH2 940 9.158 4.803 1.435 1.0018 0.0375 0.4906 10014TIP3 H1 941 9.142 4.735 1.500 -1.1152 0.5818 0.5907 10014TIP3 H2 942 9.159 4.885 1.485 -0.4794 0.4437 -0.0998 10015TIP3 OH2 943 7.822 11.027 15.137 0.3265 0.3216 0.6128 10015TIP3 H1 944 7.797 11.072 15.217 3.1722 3.7799 -0.2204 10015TIP3 H2 945 7.753 11.049 15.074 -0.1640 0.4195 1.1755 10016TIP3 OH2 946 6.201 5.734 15.217 -0.0149 -0.2170 -0.1442 10016TIP3 H1 947 6.201 5.753 15.311 -0.5556 -0.2922 -0.1244 10016TIP3 H2 948 6.284 5.769 15.185 -0.9311 2.2063 -0.1214 10017TIP3 OH2 949 1.054 5.252 12.569 0.3999 0.3784 -0.2415 10017TIP3 H1 950 0.977 5.276 12.518 1.3020 1.1876 -1.3008 10017TIP3 H2 951 1.084 5.170 12.531 0.5626 0.5224 -0.4273 10018TIP3 OH2 952 9.423 11.942 4.040 -0.5077 0.3032 -0.2208 10018TIP3 H1 953 9.482 11.918 4.112 0.3930 -0.1511 -1.0743 10018TIP3 H2 954 9.471 11.916 3.961 -2.2014 -0.8425 -0.9356 10019TIP3 OH2 955 6.791 9.828 0.154 0.3401 -0.5500 0.0247 10019TIP3 H1 956 6.823 9.750 0.200 4.4743 0.3620 -0.8603 10019TIP3 H2 957 6.738 9.793 0.083 -1.6016 -2.2287 2.1207 10020TIP3 OH2 958 1.208 11.094 12.446 0.2838 -1.0334 -0.5636 10020TIP3 H1 959 1.128 11.116 12.494 0.5846 -0.5533 -0.2661 10020TIP3 H2 960 1.263 11.050 12.511 0.7751 -0.1988 -0.3973 10021TIP3 OH2 961 7.025 1.585 11.133 0.3723 0.3462 0.4777 10021TIP3 H1 962 7.010 1.501 11.090 1.6671 -0.7848 2.0989 10021TIP3 H2 963 6.951 1.597 11.192 -0.0505 0.5965 -0.0929 10022TIP3 OH2 964 11.266 4.699 12.972 0.4821 -0.2154 -0.1278 10022TIP3 H1 965 11.334 4.639 13.001 -0.6580 -0.7424 1.5683 10022TIP3 H2 966 11.202 4.644 12.926 1.3277 0.3386 -2.1075 10023TIP3 OH2 967 8.210 1.698 13.164 0.7191 0.0338 -0.4965 10023TIP3 H1 968 8.261 1.638 13.110 -0.5014 0.6666 -2.4302 10023TIP3 H2 969 8.127 1.653 13.179 0.9454 -0.0259 0.6780 10024TIP3 OH2 970 10.027 4.534 2.503 0.0287 0.2320 -0.5391 10024TIP3 H1 971 10.056 4.446 2.527 1.6573 1.2722 1.5573 10024TIP3 H2 972 9.973 4.562 2.577 -0.3098 1.0765 -1.0965 10025TIP3 OH2 973 10.998 8.341 14.437 -0.0859 -0.1793 0.6159 10025TIP3 H1 974 10.914 8.351 14.390 0.1038 -1.6527 -0.0959 10025TIP3 H2 975 10.998 8.250 14.467 0.9379 0.0213 1.2641 10026TIP3 OH2 976 5.921 0.058 4.502 -0.1482 0.0419 -0.0225 10026TIP3 H1 977 5.978 0.119 4.456 1.0762 -0.6560 0.5294 10026TIP3 H2 978 5.833 0.081 4.472 0.3665 1.4216 -0.5666 10027TIP3 OH2 979 0.621 8.720 13.348 0.6268 0.0508 0.8017 10027TIP3 H1 980 0.698 8.769 13.318 0.2104 1.0595 1.3478 10027TIP3 H2 981 0.635 8.632 13.314 0.8034 0.8258 -1.2525 10028TIP3 OH2 982 3.142 0.880 13.391 -0.2828 0.1381 0.1823 10028TIP3 H1 983 3.159 0.787 13.402 0.2794 0.2514 0.3098 10028TIP3 H2 984 3.205 0.908 13.324 0.0644 0.5743 0.6826 10029TIP3 OH2 985 9.890 2.411 12.106 -0.6604 -0.4165 0.3530 10029TIP3 H1 986 9.898 2.441 12.197 1.3315 -0.1497 0.1423 10029TIP3 H2 987 9.980 2.389 12.081 -1.1601 -0.3689 -1.5960 10030TIP3 OH2 988 8.226 0.410 2.993 -0.3743 0.4191 0.1955 10030TIP3 H1 989 8.219 0.426 3.087 0.4846 2.0526 0.0110 10030TIP3 H2 990 8.317 0.387 2.978 -0.6684 -0.5862 -0.1576 10031TIP3 OH2 991 5.582 2.158 14.141 -0.0505 0.1418 -0.1351 10031TIP3 H1 992 5.633 2.133 14.064 -0.1563 1.2788 -0.5794 10031TIP3 H2 993 5.580 2.253 14.140 0.0903 0.1966 1.3740 10032TIP3 OH2 994 4.989 2.288 10.486 0.0180 -0.0454 -0.0319 10032TIP3 H1 995 4.999 2.281 10.581 0.4832 -0.8071 -0.1318 10032TIP3 H2 996 4.900 2.260 10.469 -0.1105 0.2215 0.1902 10033TIP3 OH2 997 4.253 3.756 12.143 0.1216 0.0438 -0.0425 10033TIP3 H1 998 4.231 3.844 12.114 1.0969 0.6179 0.9225 10033TIP3 H2 999 4.320 3.726 12.081 -0.3314 -0.1087 -0.4722 10034TIP3 OH2 1000 8.886 8.065 4.255 0.5352 -0.0127 -0.0016 10034TIP3 H1 1001 8.939 8.120 4.196 2.0831 -0.6868 0.6997 10034TIP3 H2 1002 8.875 7.983 4.208 2.5427 -0.8820 0.9341 10035TIP3 OH2 1003 9.685 9.203 4.881 0.3838 -0.2491 0.2700 10035TIP3 H1 1004 9.750 9.156 4.934 0.0646 0.3859 1.2599 10035TIP3 H2 1005 9.726 9.288 4.864 0.6769 -0.6058 -0.9331 10036TIP3 OH2 1006 7.508 4.082 12.962 0.4356 -0.6087 -0.1068 10036TIP3 H1 1007 7.552 4.051 13.041 1.0461 1.0409 0.2251 10036TIP3 H2 1008 7.529 4.175 12.957 -2.2235 0.0484 -0.4617 10037TIP3 OH2 1009 7.747 7.690 0.363 0.1685 -0.0995 0.8734 10037TIP3 H1 1010 7.670 7.673 0.418 0.0054 0.8309 0.9540 10037TIP3 H2 1011 7.711 7.736 0.287 0.6944 0.6560 1.0802 10038TIP3 OH2 1012 9.880 8.485 0.158 -0.0842 -0.5936 -0.1317 10038TIP3 H1 1013 9.952 8.428 0.129 0.8257 0.7080 -0.5155 10038TIP3 H2 1014 9.822 8.491 0.082 0.4133 -0.0974 -0.4749 10039TIP3 OH2 1015 3.148 7.997 10.919 0.0870 0.2042 -0.0713 10039TIP3 H1 1016 3.182 8.082 10.889 -0.6013 0.5908 0.2364 10039TIP3 H2 1017 3.226 7.942 10.927 0.6731 1.1211 0.7517 10040TIP3 OH2 1018 8.986 6.836 11.630 -0.1237 -0.2809 0.1461 10040TIP3 H1 1019 8.921 6.839 11.560 0.6080 -1.7347 -0.6202 10040TIP3 H2 1020 8.943 6.788 11.701 -0.1438 -0.6040 -0.0836 10041TIP3 OH2 1021 11.241 0.819 14.484 0.5545 0.1821 -0.2839 10041TIP3 H1 1022 11.198 0.781 14.560 -0.4341 0.5484 -0.6397 10041TIP3 H2 1023 11.331 0.834 14.512 0.2422 0.1808 0.7632 10042TIP3 OH2 1024 8.449 9.812 13.298 -0.5323 0.2445 -0.0827 10042TIP3 H1 1025 8.469 9.822 13.204 -1.3603 -0.5561 -0.3572 10042TIP3 H2 1026 8.373 9.755 13.300 0.1320 -0.6315 1.1394 10043TIP3 OH2 1027 8.471 6.051 1.911 -0.1367 -0.0431 -0.3624 10043TIP3 H1 1028 8.550 6.000 1.927 -0.4146 -0.6573 -0.9235 10043TIP3 H2 1029 8.453 6.093 1.996 0.2000 -0.7179 0.0564 10044TIP3 OH2 1030 6.538 4.037 12.958 0.1008 -0.0105 0.8399 10044TIP3 H1 1031 6.575 4.111 13.005 -1.1596 0.6768 0.7986 10044TIP3 H2 1032 6.464 4.074 12.909 -0.1917 -1.1816 0.3514 10045TIP3 OH2 1033 11.342 6.883 9.421 0.3210 0.5478 0.1218 10045TIP3 H1 1034 11.276 6.934 9.375 0.1429 -1.4664 -2.0860 10045TIP3 H2 1035 11.425 6.925 9.398 0.1013 0.5308 -0.7569 10046TIP3 OH2 1036 6.979 6.400 4.799 -0.2204 0.0436 0.0686 10046TIP3 H1 1037 6.945 6.313 4.820 -0.6707 0.6494 2.0978 10046TIP3 H2 1038 7.062 6.405 4.847 -0.0390 0.6091 -0.2998 10047TIP3 OH2 1039 8.978 3.081 4.673 -0.3050 -0.4355 0.0305 10047TIP3 H1 1040 8.900 3.128 4.643 0.4124 0.3709 -0.6650 10047TIP3 H2 1041 9.041 3.151 4.692 0.1436 -1.0635 0.8734 10048TIP3 OH2 1042 11.574 10.923 3.238 0.0864 0.3145 -0.4765 10048TIP3 H1 1043 11.665 10.940 3.266 0.9582 -1.1892 -2.1999 10048TIP3 H2 1044 11.542 11.009 3.211 0.3745 1.1818 1.7804 10049TIP3 OH2 1045 5.375 2.025 3.784 -0.2855 0.0742 -0.2940 10049TIP3 H1 1046 5.440 2.060 3.724 -0.8807 2.5085 0.3583 10049TIP3 H2 1047 5.425 1.996 3.860 0.1251 1.0727 -0.1746 10050TIP3 OH2 1048 2.370 8.515 12.983 0.2507 0.2563 -0.3345 10050TIP3 H1 1049 2.425 8.457 13.036 1.4629 -0.2930 -2.1142 10050TIP3 H2 1050 2.297 8.459 12.955 -1.2401 0.9524 1.9242 10051TIP3 OH2 1051 9.318 3.889 5.071 0.2231 -0.7420 0.1031 10051TIP3 H1 1052 9.360 3.813 5.110 1.5027 -0.9421 -1.5277 10051TIP3 H2 1053 9.370 3.964 5.099 0.4348 -0.7551 -0.2450 10052TIP3 OH2 1054 11.693 8.751 1.554 -0.4478 -0.4008 -0.1986 10052TIP3 H1 1055 11.711 8.790 1.640 -0.2927 -0.7904 -0.0538 10052TIP3 H2 1056 11.610 8.705 1.565 0.0482 -1.2705 0.0223 10053TIP3 OH2 1057 10.694 1.239 5.239 0.5606 -0.3456 0.1215 10053TIP3 H1 1058 10.724 1.186 5.312 2.9518 -0.5536 -0.9435 10053TIP3 H2 1059 10.717 1.329 5.263 0.0356 -0.2358 0.2320 10054TIP3 OH2 1060 6.452 3.903 14.048 -0.0182 0.3614 0.0824 10054TIP3 H1 1061 6.422 3.894 14.139 2.4626 -2.1470 0.8221 10054TIP3 H2 1062 6.443 3.814 14.012 -0.2853 1.1612 -1.9126 10055TIP3 OH2 1063 4.084 9.392 0.862 0.1357 -0.1526 0.1735 10055TIP3 H1 1064 3.988 9.400 0.858 -0.0059 -1.8350 -1.1168 10055TIP3 H2 1065 4.113 9.411 0.773 0.9277 -0.4008 0.3714 10056TIP3 OH2 1066 0.050 2.856 3.667 0.0447 -0.1449 0.2261 10056TIP3 H1 1067 12.092 2.906 3.670 -0.5994 -1.1605 -0.2103 10056TIP3 H2 1068 0.076 2.848 3.759 -1.7502 -2.0421 0.6555 10057TIP3 OH2 1069 9.253 10.380 2.838 0.0113 -0.5707 -0.0390 10057TIP3 H1 1070 9.262 10.314 2.768 0.3520 -1.8883 1.1998 10057TIP3 H2 1071 9.335 10.429 2.835 0.0349 -0.6380 -0.5400 10058TIP3 OH2 1072 2.077 6.718 4.701 0.4167 0.6044 -0.2671 10058TIP3 H1 1073 2.034 6.644 4.658 0.4459 0.8413 -0.7090 10058TIP3 H2 1074 2.144 6.677 4.757 0.2461 0.2835 -0.2922 10059TIP3 OH2 1075 7.006 11.821 2.931 0.1614 -0.9075 0.3828 10059TIP3 H1 1076 6.998 11.732 2.966 0.8512 -0.5900 1.3833 10059TIP3 H2 1077 6.932 11.829 2.871 0.4070 -2.3512 -0.1706 10060TIP3 OH2 1078 12.047 9.612 13.209 -0.5818 -0.1433 0.0501 10060TIP3 H1 1079 11.959 9.591 13.179 -1.0250 -0.8854 1.7574 10060TIP3 H2 1080 12.034 9.679 13.277 0.0888 -0.7053 0.7520 10061TIP3 OH2 1081 3.941 4.834 13.140 0.2044 -0.2041 0.4631 10061TIP3 H1 1082 3.914 4.744 13.125 0.0566 0.0265 -0.7766 10061TIP3 H2 1083 3.917 4.852 13.232 -2.7573 -0.4142 -0.1726 10062TIP3 OH2 1084 2.748 6.698 11.032 -0.1956 -0.4041 -0.3060 10062TIP3 H1 1085 2.742 6.680 11.126 1.1823 1.0747 0.1099 10062TIP3 H2 1086 2.806 6.630 10.999 2.7211 1.4033 0.7345 10063TIP3 OH2 1087 2.754 1.016 5.857 0.3287 -0.2257 0.3584 10063TIP3 H1 1088 2.838 0.993 5.895 0.5100 -2.0930 -1.0553 10063TIP3 H2 1089 2.774 1.044 5.768 -0.4602 0.3477 0.3464 10064TIP3 OH2 1090 5.587 11.920 10.190 0.4240 0.2508 -0.6497 10064TIP3 H1 1091 5.496 11.892 10.182 0.5932 -0.0605 -1.5824 10064TIP3 H2 1092 5.605 11.917 10.284 -0.2729 -0.4817 -0.5343 10065TIP3 OH2 1093 9.737 11.492 13.450 0.1671 0.1101 -0.0783 10065TIP3 H1 1094 9.726 11.398 13.443 -0.5355 0.2644 -1.2816 10065TIP3 H2 1095 9.653 11.523 13.485 -0.6635 0.5477 -2.3274 10066TIP3 OH2 1096 5.834 3.526 14.520 0.6083 -0.2260 -0.6837 10066TIP3 H1 1097 5.860 3.506 14.430 3.3801 -2.9912 0.5666 10066TIP3 H2 1098 5.752 3.477 14.532 0.2067 0.1789 -1.6604 10067TIP3 OH2 1099 7.890 8.447 14.370 -0.2299 -0.1712 -0.1181 10067TIP3 H1 1100 7.984 8.452 14.353 -0.3914 1.2212 -0.6605 10067TIP3 H2 1101 7.852 8.516 14.317 -1.4538 -0.0104 0.9250 10068TIP3 OH2 1102 11.320 4.877 4.774 0.7356 1.1375 0.1350 10068TIP3 H1 1103 11.394 4.817 4.778 0.2299 0.5721 1.5001 10068TIP3 H2 1104 11.287 4.869 4.684 0.8039 -0.4679 0.2256 10069TIP3 OH2 1105 4.421 1.058 0.823 -0.1792 0.0713 -0.0721 10069TIP3 H1 1106 4.363 1.033 0.751 -0.0545 -0.0170 -0.1405 10069TIP3 H2 1107 4.368 1.044 0.902 -0.6270 0.9952 -0.1880 10070TIP3 OH2 1108 2.001 9.931 4.222 0.0117 0.1713 -0.2845 10070TIP3 H1 1109 1.917 9.977 4.221 0.3374 0.7781 -1.2245 10070TIP3 H2 1110 1.994 9.866 4.152 -0.3559 -1.0955 0.8771 10071TIP3 OH2 1111 2.990 9.840 3.225 -0.7720 -0.3888 0.7092 10071TIP3 H1 1112 3.021 9.806 3.309 -1.5226 -0.0974 1.1136 10071TIP3 H2 1113 3.064 9.826 3.165 0.4072 0.9324 1.7856 10072TIP3 OH2 1114 9.177 2.562 11.670 -0.2254 -0.2803 -0.1620 10072TIP3 H1 1115 9.128 2.556 11.587 0.8373 -1.5688 -0.7293 10072TIP3 H2 1116 9.231 2.483 11.671 1.6337 0.9567 0.5800 10073TIP3 OH2 1117 9.555 3.728 14.312 -0.5803 0.0314 0.3512 10073TIP3 H1 1118 9.595 3.647 14.344 -1.4436 0.0443 1.5176 10073TIP3 H2 1119 9.629 3.785 14.290 0.0313 -1.0656 -0.5112 10074TIP3 OH2 1120 6.019 9.351 1.082 0.1787 0.5922 0.0773 10074TIP3 H1 1121 5.928 9.380 1.086 -0.1301 -0.2112 -0.6794 10074TIP3 H2 1122 6.047 9.346 1.173 -1.3247 -1.4849 0.5030 10075TIP3 OH2 1123 2.770 10.520 1.928 -0.0569 0.3987 -0.3691 10075TIP3 H1 1124 2.677 10.532 1.909 -0.5331 -1.2507 0.7492 10075TIP3 H2 1125 2.814 10.581 1.869 -1.8534 1.6162 -0.5454 10076TIP3 OH2 1126 9.887 10.987 1.479 0.0920 0.4575 0.2656 10076TIP3 H1 1127 9.843 10.988 1.394 -1.6084 0.0698 1.0971 10076TIP3 H2 1128 9.926 11.074 1.487 0.2155 0.5280 -0.8633 10077TIP3 OH2 1129 2.308 8.347 11.791 -0.4871 0.2501 0.0816 10077TIP3 H1 1130 2.313 8.264 11.837 0.2650 0.2977 0.0967 10077TIP3 H2 1131 2.313 8.324 11.698 2.7814 0.4152 0.0988 10078TIP3 OH2 1132 6.086 8.914 9.718 -0.6365 0.7159 0.4684 10078TIP3 H1 1133 6.133 8.831 9.722 -0.3230 0.8749 0.1847 10078TIP3 H2 1134 6.152 8.980 9.740 -1.0553 0.8349 1.3777 10079TIP3 OH2 1135 10.595 9.236 4.881 0.4422 0.0221 -0.3307 10079TIP3 H1 1136 10.624 9.245 4.790 0.1729 1.3638 -0.2993 10079TIP3 H2 1137 10.610 9.322 4.920 -2.8735 0.6554 -0.1256 10080TIP3 OH2 1138 1.709 5.654 11.778 -0.8959 0.2247 -0.2105 10080TIP3 H1 1139 1.693 5.572 11.730 1.1257 0.3596 -1.2183 10080TIP3 H2 1140 1.747 5.626 11.861 -1.2012 0.1091 -0.1089 10081TIP3 OH2 1141 2.828 7.303 15.100 -0.5059 -0.1927 -0.3566 10081TIP3 H1 1142 2.841 7.394 15.071 1.9578 -0.5003 -0.4547 10081TIP3 H2 1143 2.760 7.269 15.041 -2.9703 2.0621 0.9406 10082TIP3 OH2 1144 8.069 1.696 3.940 -0.8205 -0.1824 -0.0316 10082TIP3 H1 1145 8.035 1.681 3.852 -2.6482 2.7823 0.0535 10082TIP3 H2 1146 8.096 1.609 3.970 -1.6235 -1.5313 -2.8799 10083TIP3 OH2 1147 9.124 3.806 0.223 0.5017 -0.0735 0.0089 10083TIP3 H1 1148 9.052 3.782 0.281 0.4977 -0.8461 -0.3064 10083TIP3 H2 1149 9.159 3.887 0.260 0.5362 -0.5878 1.1197 10084TIP3 OH2 1150 5.657 10.573 10.366 0.3185 0.3123 -0.2059 10084TIP3 H1 1151 5.604 10.616 10.432 0.0274 -1.5734 0.8648 10084TIP3 H2 1152 5.595 10.554 10.295 0.4468 1.5664 -0.6791 10085TIP3 OH2 1153 8.482 3.046 3.084 0.0308 -0.4775 -0.8562 10085TIP3 H1 1154 8.532 2.968 3.060 2.9937 0.5306 1.4197 10085TIP3 H2 1155 8.503 3.110 3.016 1.4659 -0.2557 -0.2410 10086TIP3 OH2 1156 6.653 1.874 12.154 -0.3115 -0.0501 0.2798 10086TIP3 H1 1157 6.663 1.939 12.224 -0.0896 -0.1221 0.3171 10086TIP3 H2 1158 6.710 1.906 12.083 0.8310 -0.8744 0.7878 10087TIP3 OH2 1159 3.306 9.538 3.632 0.3589 -1.0431 -0.0753 10087TIP3 H1 1160 3.294 9.448 3.602 -1.2282 -0.0620 -2.7885 10087TIP3 H2 1161 3.242 9.548 3.703 -0.1449 -1.7783 -0.4080 10088TIP3 OH2 1162 11.151 7.726 4.979 0.1510 0.1511 -0.1739 10088TIP3 H1 1163 11.208 7.661 4.936 -0.0846 -0.0481 -0.1869 10088TIP3 H2 1164 11.070 7.723 4.929 0.6408 1.5247 -1.1100 10089TIP3 OH2 1165 1.076 7.297 0.671 0.5303 0.7117 0.0779 10089TIP3 H1 1166 0.997 7.302 0.617 0.0490 1.7758 0.8414 10089TIP3 H2 1167 1.055 7.235 0.740 1.3396 -1.0829 -1.1919 10090TIP3 OH2 1168 9.146 11.654 3.919 -0.1207 0.3948 0.1630 10090TIP3 H1 1169 9.197 11.625 3.994 0.0200 1.8715 0.6793 10090TIP3 H2 1170 9.112 11.740 3.945 -1.0245 0.4271 -1.0238 10091TIP3 OH2 1171 0.439 1.254 13.012 0.2813 -0.3760 -0.5428 10091TIP3 H1 1172 0.463 1.180 12.956 0.3638 0.4950 -1.6876 10091TIP3 H2 1173 0.352 1.280 12.982 0.0926 -0.2350 0.1081 10092TIP3 OH2 1174 11.876 10.029 0.456 -0.2742 0.2950 -0.8089 10092TIP3 H1 1175 11.925 10.098 0.500 -2.6102 2.0905 -0.8534 10092TIP3 H2 1176 11.846 10.069 0.375 -1.6111 -0.8014 -0.8885 10093TIP3 OH2 1177 10.034 5.925 3.817 0.4479 -0.0074 -0.0554 10093TIP3 H1 1178 10.064 5.841 3.851 2.1836 -0.1513 -1.7341 10093TIP3 H2 1179 10.036 5.914 3.722 1.3779 2.1197 -0.3491 10094TIP3 OH2 1180 11.378 11.105 14.670 0.1923 0.1014 -0.1692 10094TIP3 H1 1181 11.309 11.171 14.672 -1.1738 -1.2946 1.4174 10094TIP3 H2 1182 11.459 11.154 14.686 -0.4890 1.6635 -1.2987 10095TIP3 OH2 1183 0.476 0.328 1.625 0.1813 0.6007 -0.0366 10095TIP3 H1 1184 0.524 0.330 1.542 -0.6117 0.5089 -0.5105 10095TIP3 H2 1185 0.420 0.250 1.618 0.2533 0.4834 0.6698 10096TIP3 OH2 1186 9.626 0.068 1.181 0.3703 0.3460 0.0262 10096TIP3 H1 1187 9.568 0.135 1.145 0.0736 0.0296 -0.0955 10096TIP3 H2 1188 9.587 0.045 1.265 0.2068 -0.0004 -0.1392 10097TIP3 OH2 1189 1.829 8.972 4.517 0.2796 -0.1726 0.0799 10097TIP3 H1 1190 1.857 8.888 4.551 -0.5029 -0.6856 -0.5155 10097TIP3 H2 1191 1.734 8.966 4.510 0.2533 0.5731 -0.4410 10098TIP3 OH2 1192 3.370 0.447 0.911 0.4550 -0.3337 0.3762 10098TIP3 H1 1193 3.371 0.543 0.919 1.8608 -0.2223 -0.8036 10098TIP3 H2 1194 3.279 0.426 0.891 0.3898 0.8886 -0.6963 10099TIP3 OH2 1195 10.170 11.149 4.125 -0.1760 0.7187 -0.6942 10099TIP3 H1 1196 10.114 11.120 4.053 -0.1533 0.7617 -0.7299 10099TIP3 H2 1197 10.114 11.144 4.203 -0.0473 0.1736 -0.6333 10100TIP3 OH2 1198 9.618 3.359 1.938 -0.5323 -0.2150 0.2111 10100TIP3 H1 1199 9.586 3.430 1.882 -0.2839 -0.0220 0.3132 10100TIP3 H2 1200 9.569 3.370 2.020 -3.3443 -2.4251 -0.9859 10101TIP3 OH2 1201 2.338 4.416 0.886 0.2988 -0.0345 -0.3269 10101TIP3 H1 1202 2.329 4.466 0.966 0.1381 -1.9125 0.8994 10101TIP3 H2 1203 2.345 4.481 0.817 1.6436 1.6621 1.3219 10102TIP3 OH2 1204 11.163 2.078 11.458 -0.0249 -0.1527 0.9006 10102TIP3 H1 1205 11.250 2.075 11.499 -0.6030 -0.4253 2.1503 10102TIP3 H2 1206 11.154 2.169 11.430 0.2085 0.1676 1.8214 10103TIP3 OH2 1207 6.864 4.704 10.171 0.3131 -0.3719 0.3713 10103TIP3 H1 1208 6.887 4.616 10.200 2.1189 -0.6569 -1.6971 10103TIP3 H2 1209 6.938 4.732 10.118 -0.2472 2.3938 0.8972 10104TIP3 OH2 1210 4.734 5.555 11.751 0.7309 0.2999 -0.2399 10104TIP3 H1 1211 4.778 5.601 11.679 -1.5050 4.2385 0.6328 10104TIP3 H2 1212 4.789 5.571 11.827 0.4020 0.8741 -0.1113 10105TIP3 OH2 1213 4.205 2.582 0.376 0.2822 -0.2443 0.4361 10105TIP3 H1 1214 4.200 2.521 0.303 1.0846 0.1809 0.0013 10105TIP3 H2 1215 4.269 2.543 0.436 0.8100 0.1595 0.1485 10106TIP3 OH2 1216 0.340 11.698 10.300 -0.6000 -0.2661 0.1388 10106TIP3 H1 1217 0.406 11.629 10.286 0.7567 0.7579 1.2801 10106TIP3 H2 1218 0.319 11.693 10.393 -1.0524 0.3890 0.0783 10107TIP3 OH2 1219 3.231 1.123 12.077 -0.4094 -0.4162 -0.0684 10107TIP3 H1 1220 3.176 1.047 12.061 -1.0195 0.2774 -1.4044 10107TIP3 H2 1221 3.252 1.157 11.990 2.1108 -0.6073 0.3836 10108TIP3 OH2 1222 2.960 2.999 1.602 -0.2491 0.5947 -0.1810 10108TIP3 H1 1223 2.960 2.903 1.600 -0.8704 0.5936 -0.4205 10108TIP3 H2 1224 2.870 3.023 1.580 0.0810 1.2558 -0.8491 10109TIP3 OH2 1225 7.038 4.293 2.227 0.3079 -0.0998 0.0766 10109TIP3 H1 1226 7.119 4.242 2.222 -0.1159 -0.7154 -0.7161 10109TIP3 H2 1227 7.039 4.349 2.150 1.1424 1.7343 1.3276 10110TIP3 OH2 1228 1.059 2.690 13.764 -0.7217 -0.0905 0.3630 10110TIP3 H1 1229 0.992 2.749 13.798 0.3945 1.5727 -0.2007 10110TIP3 H2 1230 1.136 2.746 13.750 0.4794 -1.7362 0.0546 10111TIP3 OH2 1231 7.141 8.644 4.328 -0.4188 0.2339 -0.1665 10111TIP3 H1 1232 7.165 8.629 4.420 0.3411 -0.5392 -0.4866 10111TIP3 H2 1233 7.203 8.710 4.298 -1.1428 1.0413 0.0742 10112TIP3 OH2 1234 5.217 4.487 13.862 -0.0610 -0.6094 0.0514 10112TIP3 H1 1235 5.284 4.556 13.859 -1.3512 0.7485 1.0441 10112TIP3 H2 1236 5.176 4.491 13.775 -0.3348 0.1079 0.2054 10113TIP3 OH2 1237 9.366 3.870 0.077 0.0035 0.3999 0.1335 10113TIP3 H1 1238 9.373 3.952 0.125 0.2538 0.7364 -0.4572 10113TIP3 H2 1239 9.279 3.836 0.097 -1.4335 2.4522 -2.1397 10114TIP3 OH2 1240 5.274 6.912 2.937 -0.2296 0.1108 -0.2084 10114TIP3 H1 1241 5.345 6.975 2.922 -0.7547 0.9222 0.6661 10114TIP3 H2 1242 5.217 6.954 3.001 -0.3751 -1.4208 0.7212 10115TIP3 OH2 1243 3.707 11.584 14.675 -0.3328 0.5330 0.3345 10115TIP3 H1 1244 3.740 11.505 14.717 0.8473 -0.1272 -1.6956 10115TIP3 H2 1245 3.613 11.569 14.666 0.0343 -1.1936 -1.0395 10116TIP3 OH2 1246 1.101 3.071 15.449 -0.2299 0.6623 0.2601 10116TIP3 H1 1247 1.188 3.109 15.441 0.5627 -0.1501 3.3942 10116TIP3 H2 1248 1.070 3.059 15.359 2.9838 0.6876 -0.9491 10117TIP3 OH2 1249 5.147 6.702 14.568 0.2582 -0.1132 0.4654 10117TIP3 H1 1250 5.194 6.645 14.629 0.9775 1.4825 1.4735 10117TIP3 H2 1251 5.089 6.754 14.623 0.4030 0.8662 -0.2737 10118TIP3 OH2 1252 9.438 6.694 2.976 0.3708 -0.1226 -0.3587 10118TIP3 H1 1253 9.434 6.754 2.901 2.0767 -0.2754 -0.6021 10118TIP3 H2 1254 9.346 6.682 3.001 -0.1047 1.5160 -1.1500 10119TIP3 OH2 1255 8.089 10.315 1.281 0.0783 0.5749 0.4966 10119TIP3 H1 1256 8.117 10.396 1.238 -0.7290 0.3041 -0.5686 10119TIP3 H2 1257 8.078 10.339 1.373 -0.8143 1.8685 0.0810 10120TIP3 OH2 1258 7.841 5.239 9.834 -0.3709 -0.0424 0.1024 10120TIP3 H1 1259 7.910 5.250 9.769 0.5999 1.7099 1.3667 10120TIP3 H2 1260 7.807 5.327 9.848 0.4369 -0.0990 3.0020 10121TIP3 OH2 1261 2.921 4.621 4.312 -0.0629 -0.1765 0.4176 10121TIP3 H1 1262 2.943 4.711 4.335 1.1321 -0.9240 2.4656 10121TIP3 H2 1263 2.860 4.629 4.239 1.2295 2.2319 -0.5084 10122TIP3 OH2 1264 12.090 9.428 14.488 0.1892 -0.1142 -0.0639 10122TIP3 H1 1265 0.046 9.475 14.461 0.2379 -0.9575 -1.4659 10122TIP3 H2 1266 12.033 9.497 14.524 1.0041 0.7081 -0.3028 10123TIP3 OH2 1267 2.242 5.965 5.371 -0.4320 0.5577 -0.0687 10123TIP3 H1 1268 2.177 5.947 5.439 -1.9533 -0.6671 -1.7456 10123TIP3 H2 1269 2.198 6.023 5.310 0.1954 0.0502 -1.0272 10124TIP3 OH2 1270 1.765 0.192 3.290 -0.3462 -0.0535 -0.6857 10124TIP3 H1 1271 1.674 0.177 3.316 0.2221 -2.4008 0.2383 10124TIP3 H2 1272 1.760 0.226 3.201 -2.1309 -0.8007 -0.9015 10125TIP3 OH2 1273 9.668 6.556 1.540 0.0448 0.4426 0.3995 10125TIP3 H1 1274 9.709 6.603 1.613 1.4565 -0.0404 -0.0632 10125TIP3 H2 1275 9.712 6.472 1.537 0.3252 0.6183 -1.2896 10126TIP3 OH2 1276 9.642 0.739 1.113 0.2245 0.1006 -0.1458 10126TIP3 H1 1277 9.571 0.792 1.076 -0.2544 0.2519 0.9517 10126TIP3 H2 1278 9.701 0.804 1.154 -0.6532 -0.2002 1.6995 10127TIP3 OH2 1279 9.751 0.273 13.957 -0.3040 0.0539 -0.2892 10127TIP3 H1 1280 9.842 0.294 13.934 0.2021 -0.9556 0.6706 10127TIP3 H2 1281 9.706 0.269 13.873 0.2061 1.9292 -0.6939 10128TIP3 OH2 1282 2.774 10.252 13.549 0.5553 0.2795 0.2158 10128TIP3 H1 1283 2.685 10.218 13.551 0.3671 0.8108 1.5331 10128TIP3 H2 1284 2.820 10.196 13.486 -0.7270 0.0815 -0.5745 10129TIP3 OH2 1285 10.219 7.633 1.019 0.5056 0.1621 0.1820 10129TIP3 H1 1286 10.133 7.602 1.046 -0.5101 2.4492 -0.1849 10129TIP3 H2 1287 10.221 7.725 1.047 2.8751 0.1342 0.2540 10130TIP3 OH2 1288 9.317 8.737 3.117 0.4514 0.0339 -0.4749 10130TIP3 H1 1289 9.402 8.778 3.105 0.0598 1.0599 0.1576 10130TIP3 H2 1290 9.284 8.772 3.199 -1.4076 1.1572 -1.6163 10131TIP3 OH2 1291 0.638 1.764 1.427 0.3393 0.3234 0.4557 10131TIP3 H1 1292 0.567 1.797 1.482 -0.6603 0.3551 -0.7864 10131TIP3 H2 1293 0.685 1.842 1.399 0.7714 0.3161 1.1499 10132TIP3 OH2 1294 11.452 8.883 13.598 0.2124 0.2088 0.5855 10132TIP3 H1 1295 11.535 8.840 13.578 -0.2178 -0.8533 0.9928 10132TIP3 H2 1296 11.417 8.834 13.672 -0.9853 0.3438 0.1367 10133TIP3 OH2 1297 4.888 10.182 0.292 0.1007 0.5451 0.7624 10133TIP3 H1 1298 4.898 10.089 0.312 -0.1885 0.5202 0.7941 10133TIP3 H2 1299 4.829 10.215 0.360 -0.1927 0.6466 0.4602 10134TIP3 OH2 1300 10.488 0.808 2.405 0.0225 -0.1359 0.4066 10134TIP3 H1 1301 10.506 0.789 2.313 -1.2094 -0.8054 0.2835 10134TIP3 H2 1302 10.545 0.748 2.454 0.9829 0.5063 0.1101 10135TIP3 OH2 1303 10.536 2.159 12.686 -0.1501 0.0141 0.2160 10135TIP3 H1 1304 10.629 2.151 12.665 -0.5056 0.3214 -1.7030 10135TIP3 H2 1305 10.527 2.115 12.770 1.5834 -0.7708 0.0486 10136TIP3 OH2 1306 10.441 8.968 9.489 0.2571 0.3208 0.3843 10136TIP3 H1 1307 10.372 8.951 9.553 1.0891 -0.2455 1.1575 10136TIP3 H2 1308 10.403 9.032 9.429 -1.4545 -1.0683 -0.0906 10137TIP3 OH2 1309 8.544 8.739 1.808 0.2301 -0.1363 0.3202 10137TIP3 H1 1310 8.630 8.738 1.851 0.5866 0.0014 -0.3782 10137TIP3 H2 1311 8.493 8.802 1.858 0.2505 -0.8423 1.2695 10138TIP3 OH2 1312 4.557 10.138 3.160 0.1932 -0.1550 0.1301 10138TIP3 H1 1313 4.522 10.196 3.093 -0.0027 -0.6838 -0.2338 10138TIP3 H2 1314 4.544 10.050 3.125 2.7583 -0.3783 -0.4480 10139TIP3 OH2 1315 10.502 2.988 12.848 0.2067 -1.2538 -0.1294 10139TIP3 H1 1316 10.559 2.922 12.886 1.8671 1.9294 3.5891 10139TIP3 H2 1317 10.561 3.047 12.801 -0.8453 -0.8583 -1.0254 10140TIP3 OH2 1318 10.470 0.139 13.712 0.0632 0.2856 0.0122 10140TIP3 H1 1319 10.407 0.164 13.644 -0.5037 1.9047 1.0621 10140TIP3 H2 1320 10.442 0.053 13.741 1.0026 -0.9864 -2.5459 10141TIP3 OH2 1321 6.410 2.822 0.164 -0.5510 0.2755 -0.1662 10141TIP3 H1 1322 6.343 2.886 0.189 -1.3731 0.2598 -2.1463 10141TIP3 H2 1323 6.464 2.868 0.100 0.7152 -0.0676 0.6291 10142TIP3 OH2 1324 7.075 6.000 4.924 -0.1666 0.0468 0.8342 10142TIP3 H1 1325 6.995 6.019 4.875 -0.0285 1.1460 1.0068 10142TIP3 H2 1326 7.145 6.000 4.858 -0.1580 0.2390 0.8418 10143TIP3 OH2 1327 1.828 2.818 2.125 0.3203 0.2370 -0.0721 10143TIP3 H1 1328 1.737 2.842 2.141 -0.1003 0.1034 -1.9813 10143TIP3 H2 1329 1.862 2.888 2.070 0.7666 -0.6888 -1.0182 10144TIP3 OH2 1330 6.009 6.099 12.814 0.3046 -0.3454 -0.3411 10144TIP3 H1 1331 6.074 6.029 12.815 1.8210 0.9958 1.1015 10144TIP3 H2 1332 6.032 6.153 12.738 3.9205 2.6408 2.4869 10145TIP3 OH2 1333 3.609 5.569 10.226 0.2316 0.2119 0.1112 10145TIP3 H1 1334 3.647 5.644 10.272 1.6064 -0.4772 0.1427 10145TIP3 H2 1335 3.566 5.607 10.149 2.1022 0.9351 -0.6359 10146TIP3 OH2 1336 10.759 8.217 4.191 0.0378 -0.0259 0.2737 10146TIP3 H1 1337 10.790 8.302 4.221 0.8700 -0.9577 2.2782 10146TIP3 H2 1338 10.799 8.154 4.252 1.9502 -2.1783 -2.9074 10147TIP3 OH2 1339 8.027 11.661 0.386 0.1902 0.0273 0.1269 10147TIP3 H1 1340 7.972 11.731 0.423 0.5198 0.2698 0.1615 10147TIP3 H2 1341 8.114 11.677 0.423 -0.1254 -1.5335 1.6840 10148TIP3 OH2 1342 10.653 9.080 0.461 -0.1035 -0.1079 -1.0022 10148TIP3 H1 1343 10.614 9.165 0.440 1.8581 0.4259 -2.9379 10148TIP3 H2 1344 10.655 9.078 0.556 -1.1431 1.5622 -0.8975 10149TIP3 OH2 1345 7.195 5.122 12.148 -0.7711 0.2689 0.0781 10149TIP3 H1 1346 7.130 5.082 12.090 -0.1618 1.0365 -1.1584 10149TIP3 H2 1347 7.274 5.069 12.135 -0.1186 1.4830 -1.1594 10150TIP3 OH2 1348 11.063 1.977 14.038 -0.3373 0.0459 -0.3663 10150TIP3 H1 1349 10.994 1.945 13.980 -1.0460 -0.2393 0.6070 10150TIP3 H2 1350 11.100 2.052 13.993 -2.6819 1.5174 -0.0188 10151TIP3 OH2 1351 6.072 11.244 11.720 -0.0722 0.4399 1.0024 10151TIP3 H1 1352 6.034 11.252 11.807 0.4704 1.2516 1.1754 10151TIP3 H2 1353 6.010 11.290 11.663 0.0245 0.6810 1.0927 10152TIP3 OH2 1354 11.786 11.465 1.749 -0.5156 -0.4012 0.0050 10152TIP3 H1 1355 11.848 11.538 1.756 -0.9982 0.0260 -0.1470 10152TIP3 H2 1356 11.836 11.396 1.705 -0.0951 -0.1230 0.0355 10153TIP3 OH2 1357 3.930 8.907 12.053 0.0958 0.0908 0.3974 10153TIP3 H1 1358 3.881 8.835 12.092 0.0654 -1.1510 -1.7789 10153TIP3 H2 1359 3.866 8.952 11.998 0.6941 0.2578 -0.1739 10154TIP3 OH2 1360 9.044 6.574 0.837 -0.0250 -1.1887 0.3270 10154TIP3 H1 1361 8.952 6.549 0.838 0.1097 -1.6985 0.5555 10154TIP3 H2 1362 9.051 6.641 0.905 -0.3258 -0.7815 -0.0472 10155TIP3 OH2 1363 6.288 3.188 12.256 -0.3259 -0.3063 -0.1327 10155TIP3 H1 1364 6.306 3.278 12.282 -0.6343 -0.5487 1.0182 10155TIP3 H2 1365 6.243 3.195 12.172 -0.9977 0.6548 0.2917 10156TIP3 OH2 1366 7.486 5.616 3.907 0.1561 -0.8003 -0.0709 10156TIP3 H1 1367 7.477 5.548 3.840 -1.9792 -0.6934 0.0384 10156TIP3 H2 1368 7.481 5.569 3.990 -0.7599 -0.5810 0.0040 10157TIP3 OH2 1369 6.684 2.009 1.574 0.6616 0.1788 0.0182 10157TIP3 H1 1370 6.773 1.974 1.584 -0.4322 -2.7524 0.6579 10157TIP3 H2 1371 6.652 2.019 1.663 -0.2324 -0.5728 -0.2019 10158TIP3 OH2 1372 6.205 4.699 12.735 0.2558 0.0093 -0.1699 10158TIP3 H1 1373 6.204 4.688 12.640 0.4252 -0.8156 -0.0833 10158TIP3 H2 1374 6.286 4.747 12.753 0.0817 0.4157 -0.4660 10159TIP3 OH2 1375 0.899 4.022 3.929 0.3577 0.3259 -0.2406 10159TIP3 H1 1376 0.904 4.042 4.023 -0.3194 -2.1528 0.4087 10159TIP3 H2 1377 0.954 3.945 3.918 -0.1868 0.1174 -1.7381 10160TIP3 OH2 1378 11.096 8.857 3.955 -0.2940 0.2597 -0.7094 10160TIP3 H1 1379 11.042 8.792 4.000 -0.0612 -0.4992 -1.5064 10160TIP3 H2 1380 11.158 8.887 4.021 -0.4419 -0.2886 -0.3171 10161TIP3 OH2 1381 5.476 4.900 13.666 0.3379 0.0689 -0.4240 10161TIP3 H1 1382 5.564 4.919 13.700 0.6221 -0.2468 -0.9604 10161TIP3 H2 1383 5.467 4.960 13.592 -0.1245 0.4913 -0.0284 10162TIP3 OH2 1384 1.040 3.552 1.038 0.6169 -0.1567 -0.2948 10162TIP3 H1 1385 1.081 3.577 1.121 0.7303 1.0665 -0.7074 10162TIP3 H2 1386 1.035 3.633 0.988 1.1919 -1.0053 -1.7736 10163TIP3 OH2 1387 11.580 1.056 6.130 0.7539 -0.0576 0.6305 10163TIP3 H1 1388 11.656 1.112 6.148 -0.3489 1.7465 -0.0395 10163TIP3 H2 1389 11.508 1.118 6.118 -0.4093 -1.6138 -0.7456 10164TIP3 OH2 1390 7.759 7.739 13.037 -0.4731 -0.0161 -0.4701 10164TIP3 H1 1391 7.771 7.821 13.085 -2.0914 0.3354 -0.6104 10164TIP3 H2 1392 7.782 7.760 12.946 0.6002 -0.1449 -0.2419 10165TIP3 OH2 1393 0.628 7.040 1.695 -0.2845 0.1997 0.6935 10165TIP3 H1 1394 0.608 7.020 1.603 -2.0514 0.0588 1.0674 10165TIP3 H2 1395 0.719 7.014 1.705 -0.0586 0.1723 -1.0060 10166TIP3 OH2 1396 8.745 11.191 1.717 0.2195 -0.2985 0.3937 10166TIP3 H1 1397 8.783 11.156 1.798 1.0500 -0.7922 -0.1943 10166TIP3 H2 1398 8.651 11.182 1.729 0.3487 -0.7533 1.1410 10167TIP3 OH2 1399 11.926 5.635 0.166 0.2804 0.5046 -0.1885 10167TIP3 H1 1400 11.841 5.662 0.200 -0.1815 1.1384 -1.7540 10167TIP3 H2 1401 11.981 5.628 0.243 -1.3685 -0.6443 0.9483 10168TIP3 OH2 1402 1.657 3.791 1.138 0.6888 0.0510 0.2186 10168TIP3 H1 1403 1.642 3.885 1.137 -1.4453 -0.2377 -1.0153 10168TIP3 H2 1404 1.751 3.781 1.125 0.5640 1.9719 -3.0025 10169TIP3 OH2 1405 10.740 5.427 9.483 0.0525 -0.0415 0.2033 10169TIP3 H1 1406 10.827 5.436 9.445 -0.1079 1.5639 0.1679 10169TIP3 H2 1407 10.700 5.353 9.437 0.7279 0.3664 -1.0565 10170TIP3 OH2 1408 9.247 0.615 13.754 0.0291 0.0205 -0.2848 10170TIP3 H1 1409 9.239 0.649 13.843 -1.8570 1.4142 -0.9249 10170TIP3 H2 1410 9.292 0.531 13.765 1.8768 1.1563 1.7098 10171TIP3 OH2 1411 6.071 3.938 12.391 0.1429 0.7614 -0.0230 10171TIP3 H1 1412 6.147 3.996 12.389 0.9230 -0.2478 -0.3304 10171TIP3 H2 1413 6.038 3.938 12.301 1.3314 -0.7759 -0.4921 10172TIP3 OH2 1414 10.206 7.101 11.685 -0.6654 0.0019 0.1184 10172TIP3 H1 1415 10.277 7.046 11.651 -0.4494 0.7734 -0.7268 10172TIP3 H2 1416 10.183 7.061 11.769 -0.1760 -1.0743 -0.2338 10173TIP3 OH2 1417 0.740 10.670 2.457 -0.5852 -0.4339 0.4329 10173TIP3 H1 1418 0.801 10.662 2.384 -0.0759 1.2177 0.6398 10173TIP3 H2 1419 0.709 10.580 2.473 1.8696 -1.3520 0.4098 10174TIP3 OH2 1420 3.499 7.518 5.052 -0.4362 0.4021 0.3455 10174TIP3 H1 1421 3.409 7.495 5.029 -0.1045 0.3944 -1.0257 10174TIP3 H2 1422 3.544 7.528 4.968 0.7363 0.8568 0.9968 10175TIP3 OH2 1423 7.241 0.443 0.755 -0.2603 0.5063 0.0455 10175TIP3 H1 1424 7.336 0.436 0.748 -0.1073 1.5105 0.8853 10175TIP3 H2 1425 7.211 0.354 0.770 0.6838 0.3376 1.0479 10176TIP3 OH2 1426 1.117 10.445 2.058 -0.2500 -0.3632 0.4369 10176TIP3 H1 1427 1.043 10.395 2.022 -0.6959 -0.8700 1.9687 10176TIP3 H2 1428 1.145 10.393 2.133 1.1762 0.2363 0.3389 10177TIP3 OH2 1429 9.869 7.466 3.558 0.5031 -0.2709 -0.2832 10177TIP3 H1 1430 9.891 7.553 3.525 -0.6653 0.2197 0.1925 10177TIP3 H2 1431 9.907 7.463 3.645 3.6518 -1.5930 -1.5627 10178TIP3 OH2 1432 10.032 1.211 10.831 -0.2904 0.0597 -0.0553 10178TIP3 H1 1433 10.005 1.283 10.774 -2.1252 -0.9300 -0.4946 10178TIP3 H2 1434 10.113 1.179 10.791 -0.7898 0.2925 -1.3127 10179TIP3 OH2 1435 3.141 2.683 14.216 -0.5973 -0.6995 0.0427 10179TIP3 H1 1436 3.176 2.594 14.219 -1.1662 -0.9361 -0.2953 10179TIP3 H2 1437 3.047 2.672 14.205 -0.5732 -0.0506 -0.9861 10180TIP3 OH2 1438 1.623 3.436 10.479 -0.4182 0.3703 0.6693 10180TIP3 H1 1439 1.630 3.473 10.391 -0.1494 1.9105 1.3140 10180TIP3 H2 1440 1.533 3.404 10.484 -0.0886 -0.8360 -0.5635 10181TIP3 OH2 1441 10.244 2.700 5.351 -0.3054 -0.0954 0.4461 10181TIP3 H1 1442 10.216 2.619 5.394 -0.1181 0.5753 1.8696 10181TIP3 H2 1443 10.167 2.757 5.353 -0.0881 0.1974 0.5086 10182TIP3 OH2 1444 2.891 4.178 12.010 -0.1196 0.1272 -0.4495 10182TIP3 H1 1445 2.804 4.166 12.050 0.7831 0.2766 1.6815 10182TIP3 H2 1446 2.951 4.134 12.070 1.3081 0.0910 -1.8508 10183TIP3 OH2 1447 3.402 3.314 3.075 -0.7667 -0.4521 -0.2038 10183TIP3 H1 1448 3.350 3.294 3.153 -1.3033 2.1790 0.2208 10183TIP3 H2 1449 3.491 3.325 3.108 -1.2325 2.1534 0.4252 10184TIP3 OH2 1450 3.975 1.211 13.477 0.3367 0.2863 -0.4157 10184TIP3 H1 1451 3.999 1.181 13.390 1.5086 1.0455 -0.3734 10184TIP3 H2 1452 3.922 1.140 13.513 -0.3933 0.0839 -1.8328 10185TIP3 OH2 1453 4.021 5.264 4.464 0.7258 0.1685 0.7448 10185TIP3 H1 1454 4.040 5.271 4.370 -0.6126 0.2890 0.4580 10185TIP3 H2 1455 4.056 5.344 4.502 0.1303 0.7335 0.1291 10186TIP3 OH2 1456 10.742 6.792 4.162 1.0164 -0.0851 0.2901 10186TIP3 H1 1457 10.729 6.756 4.074 2.4430 1.3947 -0.5822 10186TIP3 H2 1458 10.692 6.873 4.163 1.8442 0.4322 0.4688 10187TIP3 OH2 1459 0.562 9.892 4.170 -0.2268 -0.2321 0.1489 10187TIP3 H1 1460 0.602 9.826 4.114 1.3523 -0.4760 1.4638 10187TIP3 H2 1461 0.470 9.892 4.147 -0.0061 -1.8838 -0.8645 10188TIP3 OH2 1462 4.060 4.518 2.581 -0.7004 -0.1647 0.1457 10188TIP3 H1 1463 4.049 4.510 2.486 0.6929 -0.3926 -0.0303 10188TIP3 H2 1464 4.063 4.428 2.613 -0.8276 -0.0959 0.3519 10189TIP3 OH2 1465 3.509 10.481 3.245 -0.7548 0.0215 -0.5440 10189TIP3 H1 1466 3.546 10.418 3.183 0.5709 0.5887 -0.3600 10189TIP3 H2 1467 3.574 10.489 3.314 -1.6579 0.3428 0.3013 10190TIP3 OH2 1468 6.847 11.979 14.206 0.4639 0.3130 0.1318 10190TIP3 H1 1469 6.841 11.977 14.302 1.2177 -1.0887 0.1766 10190TIP3 H2 1470 6.933 12.015 14.188 0.8863 -0.7332 0.0231 10191TIP3 OH2 1471 2.918 1.536 13.400 -0.5637 0.8094 0.1728 10191TIP3 H1 1472 2.915 1.480 13.322 -0.3617 1.1897 -0.1101 10191TIP3 H2 1473 2.836 1.585 13.397 -0.2275 1.3516 -0.1950 10192TIP3 OH2 1474 2.512 0.193 0.702 -0.1222 0.1425 0.1264 10192TIP3 H1 1475 2.482 0.144 0.779 1.3610 -0.7590 0.1705 10192TIP3 H2 1476 2.588 0.144 0.670 1.4037 2.3832 0.1147 10193TIP3 OH2 1477 11.092 8.516 3.299 -0.1668 -0.0610 0.3364 10193TIP3 H1 1478 11.084 8.421 3.305 0.7392 -0.0888 1.5907 10193TIP3 H2 1479 11.145 8.540 3.375 0.3851 1.3519 -0.4610 10194TIP3 OH2 1480 6.023 11.213 1.167 -0.0816 -0.2024 -0.1316 10194TIP3 H1 1481 6.085 11.244 1.101 -0.8683 0.3563 -0.6252 10194TIP3 H2 1482 6.038 11.119 1.173 1.4170 0.0529 0.4057 10195TIP3 OH2 1483 7.314 3.875 13.212 0.2481 -0.3959 0.1918 10195TIP3 H1 1484 7.299 3.964 13.243 -0.9570 -1.2918 2.4543 10195TIP3 H2 1485 7.233 3.851 13.166 0.4938 -0.3963 -0.2467 10196TIP3 OH2 1486 10.391 1.847 14.961 -0.3879 0.0507 -0.3271 10196TIP3 H1 1487 10.437 1.778 14.913 1.3190 0.5087 0.5624 10196TIP3 H2 1488 10.396 1.819 15.053 -0.3030 0.9905 -0.0392 10197TIP3 OH2 1489 0.389 8.789 2.219 0.5279 0.2515 -0.2454 10197TIP3 H1 1490 0.404 8.806 2.126 -1.8957 0.6823 -0.6112 10197TIP3 H2 1491 0.369 8.695 2.224 2.2035 -0.1256 0.1144 10198TIP3 OH2 1492 10.554 5.256 13.855 0.5781 0.0247 0.0896 10198TIP3 H1 1493 10.648 5.243 13.846 0.1658 -2.9717 -0.8418 10198TIP3 H2 1494 10.520 5.255 13.766 -0.6442 -2.5500 0.4903 10199TIP3 OH2 1495 5.410 3.903 13.691 0.2222 -0.5062 -0.5431 10199TIP3 H1 1496 5.430 3.813 13.717 2.2506 -0.3853 -1.4265 10199TIP3 H2 1497 5.320 3.900 13.659 -0.2324 -1.8954 0.7503 10200TIP3 OH2 1498 7.287 10.490 3.094 -0.6892 -0.1055 -0.3832 10200TIP3 H1 1499 7.236 10.467 3.172 -1.2727 -0.7691 -0.9446 10200TIP3 H2 1500 7.361 10.429 3.096 -0.2446 0.4385 0.0938 10201TIP3 OH2 1501 10.106 3.829 4.646 0.0537 0.1850 -0.3039 10201TIP3 H1 1502 10.201 3.822 4.637 0.3272 1.1170 1.4687 10201TIP3 H2 1503 10.077 3.738 4.657 0.7519 -0.0916 -0.6594 10202TIP3 OH2 1504 6.893 7.486 13.160 -0.5154 -0.1049 -0.4570 10202TIP3 H1 1505 6.836 7.440 13.222 -0.4613 0.7673 0.2585 10202TIP3 H2 1506 6.979 7.448 13.173 -0.0882 1.3241 1.3892 10203TIP3 OH2 1507 3.483 8.713 1.120 -0.3034 0.2259 0.1424 10203TIP3 H1 1508 3.459 8.633 1.074 -0.0746 0.5930 -0.6535 10203TIP3 H2 1509 3.449 8.702 1.208 2.0117 -1.9116 0.8992 10204TIP3 OH2 1510 10.662 10.442 12.841 -0.3635 -0.9595 -0.1534 10204TIP3 H1 1511 10.590 10.506 12.837 -0.7598 -1.4396 -1.1925 10204TIP3 H2 1512 10.634 10.378 12.906 -0.0367 -0.1757 0.7751 10205TIP3 OH2 1513 11.569 7.361 2.391 -0.3531 -0.2212 0.0641 10205TIP3 H1 1514 11.620 7.315 2.458 -0.2392 0.5000 0.4848 10205TIP3 H2 1515 11.629 7.427 2.356 -1.0881 0.9345 0.8757 10206TIP3 OH2 1516 0.790 8.367 12.655 0.1318 -0.5989 -0.4954 10206TIP3 H1 1517 0.788 8.399 12.746 1.5699 -0.3262 -0.5362 10206TIP3 H2 1518 0.831 8.281 12.661 -1.9908 -1.6585 -0.6198 10207TIP3 OH2 1519 0.780 6.179 3.566 0.6857 -0.3897 0.1467 10207TIP3 H1 1520 0.774 6.094 3.609 0.2466 0.6776 2.3653 10207TIP3 H2 1521 0.761 6.242 3.635 -0.7154 1.4677 -1.7958 10208TIP3 OH2 1522 1.426 10.302 12.736 -0.7345 0.4047 -0.3756 10208TIP3 H1 1523 1.453 10.264 12.820 -0.7507 1.2045 0.0070 10208TIP3 H2 1524 1.368 10.236 12.697 2.0086 -1.5793 -1.4323 10209TIP3 OH2 1525 8.969 1.991 11.404 -0.1615 0.1897 0.5469 10209TIP3 H1 1526 9.054 1.947 11.410 -0.7563 -0.7574 3.6245 10209TIP3 H2 1527 8.991 2.082 11.386 1.3653 -0.3475 -0.5749 10210TIP3 OH2 1528 1.527 11.492 2.472 0.4974 0.4847 0.2562 10210TIP3 H1 1529 1.540 11.440 2.393 1.6157 1.0699 0.0382 10210TIP3 H2 1530 1.432 11.507 2.476 0.0678 -1.8802 0.5478 10211TIP3 OH2 1531 4.727 0.070 2.725 -0.0616 0.1981 0.0498 10211TIP3 H1 1532 4.641 0.065 2.768 -0.4610 0.4295 -0.7015 10211TIP3 H2 1533 4.750 12.103 2.708 -0.8471 0.1881 -1.0603 10212TIP3 OH2 1534 8.425 1.480 12.178 -0.2538 -0.2691 0.1607 10212TIP3 H1 1535 8.362 1.514 12.114 0.6797 0.8554 -0.1896 10212TIP3 H2 1536 8.438 1.389 12.152 -0.5021 -0.0529 -0.7679 10213TIP3 OH2 1537 2.458 1.436 0.527 0.0829 0.0434 -0.1020 10213TIP3 H1 1538 2.365 1.430 0.504 0.0693 -1.0835 0.1964 10213TIP3 H2 1539 2.459 1.450 0.621 0.1913 2.3309 -0.3959 10214TIP3 OH2 1540 0.886 6.980 1.723 -0.8695 0.1037 -0.1699 10214TIP3 H1 1541 0.890 6.997 1.817 -0.9504 2.2170 -0.5043 10214TIP3 H2 1542 0.967 7.019 1.689 -2.0554 1.6827 -1.2779 10215TIP3 OH2 1543 5.954 4.651 15.274 0.0849 -0.6251 0.2156 10215TIP3 H1 1544 5.929 4.609 15.357 1.3102 1.2632 1.6376 10215TIP3 H2 1545 5.934 4.743 15.287 -1.6569 -0.5314 -2.4568 10216TIP3 OH2 1546 8.873 8.191 1.372 -0.4845 0.4169 -0.0918 10216TIP3 H1 1547 8.902 8.260 1.312 1.2452 0.9979 1.3247 10216TIP3 H2 1548 8.783 8.216 1.394 -0.0224 2.0598 0.0946 10217TIP3 OH2 1549 11.793 6.420 5.214 0.0628 -0.0874 -0.1868 10217TIP3 H1 1550 11.701 6.444 5.225 0.3870 2.3424 -2.1214 10217TIP3 H2 1551 11.841 6.499 5.236 1.6457 -0.9928 -0.2799 10218TIP3 OH2 1552 6.340 0.767 10.437 0.0954 -0.0595 -0.1625 10218TIP3 H1 1553 6.298 0.841 10.393 0.8091 -0.2273 -1.1568 10218TIP3 H2 1554 6.267 0.717 10.474 -0.4418 0.7277 -0.1275 10219TIP3 OH2 1555 7.373 10.130 10.156 0.8942 -0.2547 -0.4724 10219TIP3 H1 1556 7.439 10.183 10.111 1.2809 -1.2851 -1.1731 10219TIP3 H2 1557 7.300 10.124 10.093 1.0659 -0.9559 -0.6176 10220TIP3 OH2 1558 9.856 1.948 14.799 0.4903 -0.5335 0.2671 10220TIP3 H1 1559 9.887 1.874 14.746 -1.7463 -1.0299 -0.4502 10220TIP3 H2 1560 9.925 2.014 14.789 0.8406 -1.1354 -2.1314 10221TIP3 OH2 1561 10.004 8.266 10.640 0.1979 0.0895 -0.5648 10221TIP3 H1 1562 9.972 8.231 10.557 2.3481 1.2501 -1.9866 10221TIP3 H2 1563 9.934 8.325 10.669 -0.3777 0.0920 -1.8590 10222TIP3 OH2 1564 1.154 8.154 0.487 -0.1191 -0.9119 0.4972 10222TIP3 H1 1565 1.131 8.096 0.559 -1.7030 -1.1340 -0.1460 10222TIP3 H2 1566 1.162 8.097 0.411 2.7710 -0.8572 0.6505 10223TIP3 OH2 1567 1.073 7.871 13.290 0.0538 -0.1288 -0.6411 10223TIP3 H1 1568 1.153 7.856 13.339 -0.1992 -2.2273 -0.7632 10223TIP3 H2 1569 1.003 7.847 13.350 -0.3389 -0.7571 -1.3174 10224TIP3 OH2 1570 9.231 10.515 13.163 0.1255 -0.2899 0.5023 10224TIP3 H1 1571 9.188 10.444 13.115 -1.3791 0.9943 -0.1124 10224TIP3 H2 1572 9.266 10.573 13.096 0.0325 0.3326 0.9779 10225TIP3 OH2 1573 0.571 11.639 0.946 -0.0984 0.5008 -0.1586 10225TIP3 H1 1574 0.605 11.595 0.868 0.5078 -1.8847 1.3552 10225TIP3 H2 1575 0.646 11.685 0.982 0.2293 -0.3785 0.2996 10226TIP3 OH2 1576 0.564 7.847 13.711 -0.5721 0.2994 -0.3923 10226TIP3 H1 1577 0.528 7.893 13.787 -0.9284 -0.1044 -0.3112 10226TIP3 H2 1578 0.621 7.779 13.748 -0.0002 0.7064 -0.5117 10227TIP3 OH2 1579 4.320 8.529 13.340 -0.2399 0.4181 0.0550 10227TIP3 H1 1580 4.262 8.598 13.372 -1.1887 -1.0946 1.7989 10227TIP3 H2 1581 4.378 8.510 13.415 0.8698 0.1859 -0.8297 10228TIP3 OH2 1582 6.291 0.941 2.518 -0.5645 0.3249 0.1270 10228TIP3 H1 1583 6.366 0.915 2.464 0.0204 -3.8452 2.4987 10228TIP3 H2 1584 6.327 0.950 2.606 -2.0823 3.5348 0.5915 10229TIP3 OH2 1585 5.432 2.703 11.219 0.0528 0.8447 0.1473 10229TIP3 H1 1586 5.512 2.740 11.182 0.8202 -1.1668 -0.2965 10229TIP3 H2 1587 5.450 2.698 11.313 1.5556 -1.9378 -0.1835 10230TIP3 OH2 1588 2.313 0.259 0.514 0.3801 0.6154 0.0896 10230TIP3 H1 1589 2.233 0.280 0.561 -0.5713 -3.3731 0.6270 10230TIP3 H2 1590 2.370 0.219 0.580 0.4331 -1.8501 -1.3303 10231TIP3 OH2 1591 2.845 1.027 12.807 -0.4930 0.0916 0.3340 10231TIP3 H1 1592 2.903 1.006 12.734 -0.9227 -0.9294 0.2664 10231TIP3 H2 1593 2.804 1.110 12.783 1.7421 1.4313 0.8839 10232TIP3 OH2 1594 4.561 1.079 11.691 0.2334 0.1205 -0.6246 10232TIP3 H1 1595 4.590 1.046 11.606 0.0410 0.7120 -0.9248 10232TIP3 H2 1596 4.626 1.146 11.714 0.0855 0.2139 -0.4744 10233TIP3 OH2 1597 1.966 9.900 0.644 0.0507 -0.1198 0.0005 10233TIP3 H1 1598 2.054 9.936 0.655 0.5498 -1.2785 0.0076 10233TIP3 H2 1599 1.944 9.864 0.730 -0.7757 0.8702 0.2169 10234TIP3 OH2 1600 6.507 4.147 0.840 -0.2756 -0.1059 -0.5089 10234TIP3 H1 1601 6.425 4.098 0.837 0.0914 -0.8520 0.7634 10234TIP3 H2 1602 6.575 4.079 0.839 0.2411 0.2709 1.8157 10235TIP3 OH2 1603 3.702 3.382 14.626 -0.1002 0.2113 0.4434 10235TIP3 H1 1604 3.748 3.298 14.622 0.2441 0.4552 -1.7830 10235TIP3 H2 1605 3.727 3.427 14.546 -2.6820 1.1944 0.1096 10236TIP3 OH2 1606 7.559 10.757 4.637 0.2003 0.2207 0.3904 10236TIP3 H1 1607 7.493 10.784 4.701 -1.9579 -2.6398 -0.4354 10236TIP3 H2 1608 7.602 10.682 4.678 0.8994 0.2320 -0.3084 10237TIP3 OH2 1609 2.757 9.445 11.096 0.7706 0.2931 -0.0425 10237TIP3 H1 1610 2.757 9.450 11.001 0.0501 -0.1554 -0.0771 10237TIP3 H2 1611 2.843 9.411 11.119 0.3337 -1.2881 -0.6468 10238TIP3 OH2 1612 8.335 10.389 3.567 -0.2231 -0.1397 -0.1987 10238TIP3 H1 1613 8.351 10.416 3.658 0.0074 -2.2461 0.4599 10238TIP3 H2 1614 8.312 10.296 3.574 -1.3206 -0.0730 -2.2183 10239TIP3 OH2 1615 9.103 4.410 5.560 -0.5256 0.3277 -0.3291 10239TIP3 H1 1616 9.120 4.501 5.537 -1.9673 0.2443 -1.9174 10239TIP3 H2 1617 9.036 4.415 5.628 1.1821 0.4740 1.4214 10240TIP3 OH2 1618 0.109 6.002 14.318 0.5948 -0.0908 0.2510 10240TIP3 H1 1619 0.043 6.057 14.275 0.8404 1.3197 1.6255 10240TIP3 H2 1620 0.169 5.977 14.247 -0.5655 -0.1640 -0.7362 10241TIP3 OH2 1621 10.705 10.967 15.271 0.2145 -0.3782 0.3584 10241TIP3 H1 1622 10.631 10.917 15.304 0.8145 -0.6294 1.3704 10241TIP3 H2 1623 10.749 11.000 15.350 1.9076 -1.2954 -0.1516 10242TIP3 OH2 1624 6.309 11.501 0.904 -0.4320 -0.3109 -0.1778 10242TIP3 H1 1625 6.350 11.573 0.951 -1.8722 1.0387 -0.9215 10242TIP3 H2 1626 6.331 11.517 0.812 0.7837 -1.8861 -0.2136 10243TIP3 OH2 1627 10.218 5.344 4.852 -0.2923 0.4048 0.3080 10243TIP3 H1 1628 10.237 5.302 4.936 -0.4158 -2.1313 -0.8501 10243TIP3 H2 1629 10.144 5.295 4.816 0.3696 0.7919 -1.7091 10244TIP3 OH2 1630 10.778 4.244 4.622 0.3443 0.3081 -0.1303 10244TIP3 H1 1631 10.871 4.221 4.629 -0.2033 -2.2230 -0.2729 10244TIP3 H2 1632 10.750 4.257 4.713 0.4406 -0.8403 0.0821 10245TIP3 OH2 1633 8.377 7.941 0.023 0.1819 0.0294 -0.2360 10245TIP3 H1 1634 8.315 7.883 0.067 -0.7718 0.3249 -1.1617 10245TIP3 H2 1635 8.438 7.883 15.439 0.0414 -0.2581 -0.0547 10246TIP3 OH2 1636 2.893 7.905 3.973 0.5990 -0.3153 -0.6633 10246TIP3 H1 1637 2.938 7.964 3.912 0.3090 0.0681 -0.5084 10246TIP3 H2 1638 2.800 7.922 3.960 0.5438 0.1951 0.2901 10247TIP3 OH2 1639 3.692 1.405 2.791 -0.2198 -0.1891 -0.5842 10247TIP3 H1 1640 3.697 1.499 2.775 0.5946 -0.1939 -0.3693 10247TIP3 H2 1641 3.643 1.397 2.873 -0.4251 0.0353 -0.6837 10248TIP3 OH2 1642 8.078 10.362 1.545 0.5837 -0.0158 0.5989 10248TIP3 H1 1643 8.066 10.274 1.580 -2.8169 -0.8463 -2.0257 10248TIP3 H2 1644 8.047 10.420 1.614 -0.0399 -1.1267 1.2792 10249TIP3 OH2 1645 1.035 11.403 5.710 0.1130 0.2915 0.4315 10249TIP3 H1 1646 0.964 11.364 5.659 -0.3590 1.7179 -0.0399 10249TIP3 H2 1647 1.071 11.471 5.654 -0.0569 1.5314 1.7504 10250TIP3 OH2 1648 2.205 6.275 5.918 -1.0989 -0.1954 0.3937 10250TIP3 H1 1649 2.232 6.185 5.934 -1.1477 -0.3274 -0.2563 10250TIP3 H2 1650 2.245 6.298 5.834 -2.4520 -0.1611 -0.2599 10251TIP3 OH2 1651 5.054 2.800 13.928 0.0360 0.1755 -0.3159 10251TIP3 H1 1652 5.017 2.738 13.991 -0.3375 0.1953 -0.5148 10251TIP3 H2 1653 4.985 2.812 13.863 0.5303 -0.0774 -0.8939 10252TIP3 OH2 1654 8.033 7.348 10.429 -0.2884 -0.0252 0.1142 10252TIP3 H1 1655 8.022 7.310 10.342 -0.3565 0.0199 0.1025 10252TIP3 H2 1656 7.966 7.304 10.483 -1.1212 0.8745 -0.1515 10253TIP3 OH2 1657 3.973 7.453 1.993 -0.4208 -0.3920 0.0483 10253TIP3 H1 1658 3.936 7.495 2.071 -0.8578 -1.0714 0.2210 10253TIP3 H2 1659 3.902 7.397 1.961 -0.0687 -0.5044 -0.5462 10254TIP3 OH2 1660 10.234 6.464 1.266 0.1563 -0.8865 0.1821 10254TIP3 H1 1661 10.213 6.555 1.284 -1.1489 -1.3205 1.0239 10254TIP3 H2 1662 10.329 6.459 1.269 0.6236 1.2638 -4.0335 10255TIP3 OH2 1663 7.915 0.958 2.826 0.0930 0.3186 -0.0177 10255TIP3 H1 1664 7.921 1.054 2.825 0.9088 0.2799 0.2242 10255TIP3 H2 1665 7.980 0.930 2.761 2.5268 -0.1465 2.4315 10256TIP3 OH2 1666 0.470 0.781 2.271 0.5769 0.5438 -0.2134 10256TIP3 H1 1667 0.565 0.784 2.279 0.4872 0.4992 1.3222 10256TIP3 H2 1668 0.439 0.818 2.354 -0.7429 0.1117 -0.4942 10257TIP3 OH2 1669 3.873 2.992 14.076 0.1348 -0.7052 0.4238 10257TIP3 H1 1670 3.778 2.983 14.068 0.1109 0.4058 -0.8523 10257TIP3 H2 1671 3.886 3.065 14.137 0.2064 -1.4767 1.3637 10258TIP3 OH2 1672 1.069 4.724 4.500 -0.0492 0.4472 -0.2413 10258TIP3 H1 1673 1.136 4.728 4.432 1.5959 -2.4437 1.0441 10258TIP3 H2 1674 1.116 4.740 4.582 -0.8013 -1.7197 0.7056 10259TIP3 OH2 1675 1.188 10.938 2.144 0.0656 -0.2636 -0.8433 10259TIP3 H1 1676 1.243 11.007 2.107 1.3506 0.5178 2.2128 10259TIP3 H2 1677 1.101 10.977 2.150 0.3472 0.3926 -0.9210 10260TIP3 OH2 1678 11.733 2.785 3.434 -0.6764 0.1844 -0.0768 10260TIP3 H1 1679 11.667 2.718 3.414 0.6280 -1.0392 -0.4295 10260TIP3 H2 1680 11.795 2.781 3.361 1.0287 -0.3239 1.3277 10261TIP3 OH2 1681 6.850 10.304 12.064 0.3425 -0.0219 -0.3531 10261TIP3 H1 1682 6.842 10.213 12.089 -3.5056 0.7341 1.9661 10261TIP3 H2 1683 6.894 10.347 12.138 1.7407 0.1511 -1.2409 10262TIP3 OH2 1684 9.575 9.097 14.842 -0.4348 0.7818 -0.1508 10262TIP3 H1 1685 9.504 9.159 14.825 -1.2303 0.2940 1.2038 10262TIP3 H2 1686 9.532 9.011 14.839 0.1868 0.4557 0.2668 10263TIP3 OH2 1687 4.749 0.830 12.249 -0.0763 0.2230 -0.1632 10263TIP3 H1 1688 4.746 0.892 12.321 -0.5370 0.4908 -0.4139 10263TIP3 H2 1689 4.661 0.794 12.244 0.4948 -1.4256 0.8218 10264TIP3 OH2 1690 8.980 3.536 1.567 -0.0932 0.1967 -0.0158 10264TIP3 H1 1691 8.992 3.606 1.631 -0.7933 -0.0289 0.3850 10264TIP3 H2 1692 8.909 3.568 1.510 0.2684 0.2359 -0.4470 10265TIP3 OH2 1693 11.968 4.405 15.261 0.0681 -0.9879 1.0258 10265TIP3 H1 1694 11.883 4.450 15.254 0.5086 -0.4451 -3.2531 10265TIP3 H2 1695 12.006 4.440 15.342 -2.1602 1.7245 1.0755 10266TIP3 OH2 1696 1.910 7.207 5.177 -0.4492 0.5102 -0.4256 10266TIP3 H1 1697 1.925 7.114 5.194 1.8542 0.4134 -2.4247 10266TIP3 H2 1698 1.868 7.239 5.257 0.1200 -1.9112 0.9676 10267TIP3 OH2 1699 7.003 1.405 9.870 -0.4831 -0.3865 0.4972 10267TIP3 H1 1700 7.085 1.401 9.919 -1.3438 0.8374 2.0926 10267TIP3 H2 1701 6.939 1.362 9.926 -0.9499 -1.5176 -0.8276 10268TIP3 OH2 1702 8.404 2.215 10.385 0.0079 0.4571 -0.1973 10268TIP3 H1 1703 8.426 2.288 10.327 -0.0263 0.5802 -0.0561 10268TIP3 H2 1704 8.483 2.161 10.387 -0.4445 -0.2995 -1.4729 10269TIP3 OH2 1705 6.115 3.220 12.041 0.0800 -0.0194 -0.2479 10269TIP3 H1 1706 6.110 3.141 11.987 -1.9586 -1.6713 2.1177 10269TIP3 H2 1707 6.033 3.266 12.024 0.7537 1.0639 -0.7353 10270TIP3 OH2 1708 3.175 3.055 0.427 0.0253 -0.6705 -0.1157 10270TIP3 H1 1709 3.222 3.085 0.504 -1.5352 0.8233 0.3248 10270TIP3 H2 1710 3.241 3.051 0.358 1.2328 -0.9709 1.0351 10271TIP3 OH2 1711 8.892 7.784 11.779 -0.1412 -0.1014 -0.0006 10271TIP3 H1 1712 8.821 7.756 11.837 0.1860 -1.3447 -0.1770 10271TIP3 H2 1713 8.851 7.848 11.721 -0.2489 1.9145 2.1732 10272TIP3 OH2 1714 5.262 10.493 11.095 -0.2968 -0.1097 -0.3392 10272TIP3 H1 1715 5.173 10.526 11.106 -0.3180 0.0036 -0.8194 10272TIP3 H2 1716 5.268 10.420 11.157 -0.6222 0.0713 -0.0882 10273TIP3 OH2 1717 5.710 3.225 11.829 -0.4792 -0.3933 -0.3196 10273TIP3 H1 1718 5.666 3.191 11.907 -1.2619 3.5025 1.1445 10273TIP3 H2 1719 5.647 3.211 11.758 -0.9242 -1.5083 0.2677 10274TIP3 OH2 1720 9.876 7.378 0.584 0.1632 0.2007 -0.7166 10274TIP3 H1 1721 9.899 7.424 0.503 -0.1308 1.1194 -0.2789 10274TIP3 H2 1722 9.782 7.388 0.592 0.1158 -0.3486 -0.5267 10275TIP3 OH2 1723 3.762 7.695 15.193 -0.4595 0.0741 1.1063 10275TIP3 H1 1724 3.776 7.755 15.119 2.4647 -1.1775 0.5068 10275TIP3 H2 1725 3.730 7.751 15.264 -1.1668 1.6966 -0.4289 10276TIP3 OH2 1726 11.202 8.628 14.946 -0.5369 0.2346 -0.0040 10276TIP3 H1 1727 11.216 8.663 15.034 1.4821 -2.1769 0.7419 10276TIP3 H2 1728 11.234 8.697 14.888 1.2277 0.5694 1.2969 10277TIP3 OH2 1729 9.712 10.669 8.839 -0.2798 0.1203 0.2082 10277TIP3 H1 1730 9.643 10.728 8.810 -0.3933 1.3386 2.6087 10277TIP3 H2 1731 9.793 10.712 8.811 -0.4124 0.7194 0.7066 10278TIP3 OH2 1732 2.253 2.627 0.378 -0.2569 -0.7033 0.0374 10278TIP3 H1 1733 2.186 2.686 0.412 -0.1740 2.2042 -4.0488 10278TIP3 H2 1734 2.331 2.646 0.431 -0.7922 1.4728 0.1515 10279TIP3 OH2 1735 1.979 4.872 0.439 -0.5779 0.2161 0.2446 10279TIP3 H1 1736 1.937 4.786 0.432 -1.3125 0.5345 0.7303 10279TIP3 H2 1737 2.073 4.853 0.430 -0.8178 -0.4771 -1.0207 10280TIP3 OH2 1738 0.091 6.088 11.374 0.3619 0.7960 0.3362 10280TIP3 H1 1739 0.063 6.164 11.426 0.0892 1.4146 -0.6954 10280TIP3 H2 1740 0.098 6.017 11.438 -0.7852 1.3295 1.0886 10281TIP3 OH2 1741 6.607 4.706 10.218 0.0476 -0.4747 0.5298 10281TIP3 H1 1742 6.605 4.629 10.276 -2.0203 -2.4879 -1.9499 10281TIP3 H2 1743 6.687 4.695 10.167 -0.1905 -0.9414 0.2525 10282TIP3 OH2 1744 2.052 6.636 0.790 -0.3046 0.1103 -0.1786 10282TIP3 H1 1745 1.973 6.682 0.761 -0.6580 -1.5406 -2.0266 10282TIP3 H2 1746 2.019 6.559 0.837 0.2154 -0.2348 -0.3681 10283TIP3 OH2 1747 2.996 5.603 12.238 0.3656 -0.2441 -0.5676 10283TIP3 H1 1748 2.932 5.555 12.187 0.2188 0.5340 -1.1253 10283TIP3 H2 1749 2.947 5.637 12.313 0.1018 0.3827 -1.0136 10284TIP3 OH2 1750 7.689 7.593 13.819 0.1377 -0.0515 -0.5324 10284TIP3 H1 1751 7.745 7.670 13.808 1.2815 -1.0857 -2.4694 10284TIP3 H2 1752 7.717 7.555 13.903 2.4500 -0.5440 -1.4443 10285TIP3 OH2 1753 1.001 8.473 11.910 0.1678 0.1163 0.3063 10285TIP3 H1 1754 0.983 8.449 12.001 -0.1843 -1.5615 -0.1762 10285TIP3 H2 1755 0.949 8.412 11.858 -1.4414 2.4842 -1.0631 10286TIP3 OH2 1756 9.730 11.280 11.860 -0.3507 0.4218 -0.6227 10286TIP3 H1 1757 9.743 11.185 11.857 -1.4774 0.2655 -1.1662 10286TIP3 H2 1758 9.751 11.310 11.772 1.3370 0.8876 -0.0861 10287TIP3 OH2 1759 4.030 6.634 11.458 -0.0421 -0.3320 -0.5769 10287TIP3 H1 1760 4.032 6.639 11.362 2.5417 0.4769 -0.5561 10287TIP3 H2 1761 4.061 6.546 11.478 1.5754 0.2186 -0.5137 10288TIP3 OH2 1762 9.773 0.632 10.350 0.1256 0.1084 0.2160 10288TIP3 H1 1763 9.794 0.720 10.318 -0.7293 0.2784 0.1034 10288TIP3 H2 1764 9.818 0.626 10.434 -0.1996 0.8473 0.4583 10289TIP3 OH2 1765 1.704 8.947 12.016 0.1700 0.1697 -0.0180 10289TIP3 H1 1766 1.651 8.962 11.938 -2.1067 -1.7655 1.0222 10289TIP3 H2 1767 1.748 8.864 12.000 0.6482 0.3564 0.2876 10290TIP3 OH2 1768 3.866 11.273 1.419 0.6606 -0.2628 0.0123 10290TIP3 H1 1769 3.936 11.272 1.484 0.4047 2.7888 0.4710 10290TIP3 H2 1770 3.897 11.332 1.351 -1.4292 1.2471 0.2728 10291TIP3 OH2 1771 5.070 9.256 14.991 0.7232 -0.1397 0.0893 10291TIP3 H1 1772 5.042 9.347 14.982 0.7050 -0.1232 0.3257 10291TIP3 H2 1773 5.150 9.250 14.940 0.2323 -0.2155 -0.6958 10292TIP3 OH2 1774 11.442 5.317 11.662 -0.4405 0.4973 0.0416 10292TIP3 H1 1775 11.387 5.392 11.685 -2.2539 -0.1857 -1.7436 10292TIP3 H2 1776 11.458 5.327 11.568 0.4219 -0.6702 0.0380 10293TIP3 OH2 1777 4.220 1.300 11.758 -0.0351 -0.1546 0.2102 10293TIP3 H1 1778 4.237 1.214 11.795 1.5080 0.1642 0.3507 10293TIP3 H2 1779 4.280 1.306 11.683 -0.9543 0.3556 -0.5059 10294TIP3 OH2 1780 8.807 4.338 4.523 -0.2572 0.1123 -0.2566 10294TIP3 H1 1781 8.844 4.308 4.606 -0.0646 -1.6669 -0.9465 10294TIP3 H2 1782 8.752 4.412 4.546 0.2539 0.0091 1.3816 10295TIP3 OH2 1783 2.525 2.655 10.099 -0.5673 0.1656 0.1043 10295TIP3 H1 1784 2.457 2.718 10.077 -0.7990 -0.5718 -1.3944 10295TIP3 H2 1785 2.574 2.643 10.018 1.1432 0.3997 1.0474 10296TIP3 OH2 1786 1.616 2.163 1.489 0.0633 -0.0906 -0.4110 10296TIP3 H1 1787 1.655 2.102 1.553 -1.5545 -0.5058 0.2487 10296TIP3 H2 1788 1.688 2.189 1.433 1.3159 -0.6342 0.8874 10297TIP3 OH2 1789 3.329 9.956 9.726 -0.3279 -0.3012 -0.3654 10297TIP3 H1 1790 3.314 9.894 9.797 -2.5479 0.4242 -0.1060 10297TIP3 H2 1791 3.311 9.906 9.646 0.7868 -0.7409 -0.3540 10298TIP3 OH2 1792 0.560 0.053 1.906 0.0613 -0.4390 0.1139 10298TIP3 H1 1793 0.468 0.077 1.893 -0.8231 -2.5652 1.8371 10298TIP3 H2 1794 0.594 0.118 1.968 0.2831 1.3530 -1.7720 10299TIP3 OH2 1795 11.339 3.292 10.352 -0.0984 -0.2892 -0.3696 10299TIP3 H1 1796 11.336 3.201 10.383 1.7821 0.2373 1.5913 10299TIP3 H2 1797 11.416 3.296 10.296 -0.5357 -0.0352 -0.9564 10300TIP3 OH2 1798 5.354 0.341 9.960 0.2903 0.2032 0.0643 10300TIP3 H1 1799 5.403 0.271 10.003 -0.6642 0.6124 1.9585 10300TIP3 H2 1800 5.382 0.420 10.005 0.4397 0.8884 -1.2046 10301TIP3 OH2 1801 5.793 5.265 14.532 0.1260 -0.7562 -0.9623 10301TIP3 H1 1802 5.886 5.251 14.512 0.1065 -0.7242 -1.0769 10301TIP3 H2 1803 5.766 5.336 14.474 0.3384 0.0926 -0.0465 10302TIP3 OH2 1804 8.699 7.589 2.223 -0.5482 -0.1528 -0.1197 10302TIP3 H1 1805 8.659 7.521 2.169 -0.6987 -0.7304 0.6970 10302TIP3 H2 1806 8.793 7.571 2.218 -0.5652 -0.2380 -0.1460 10303TIP3 OH2 1807 1.889 0.065 2.213 0.2887 0.1378 -0.4123 10303TIP3 H1 1808 1.839 0.145 2.231 -0.5664 -0.8661 2.2177 10303TIP3 H2 1809 1.946 0.054 2.290 0.6788 -1.5350 -0.8887 10304TIP3 OH2 1810 3.190 10.051 4.050 -0.0053 -0.2343 -0.6130 10304TIP3 H1 1811 3.107 10.014 4.080 0.4661 1.7367 3.9207 10304TIP3 H2 1812 3.165 10.128 3.999 -1.0171 -0.1559 -0.0346 10305TIP3 OH2 1813 8.494 4.627 4.953 0.3110 0.0473 0.0101 10305TIP3 H1 1814 8.492 4.544 4.905 0.1657 0.1699 -0.1973 10305TIP3 H2 1815 8.505 4.602 5.045 -2.3809 -0.3367 0.2991 10306TIP3 OH2 1816 2.997 11.943 0.703 0.4116 0.0813 0.8908 10306TIP3 H1 1817 2.966 11.932 0.613 -0.1374 -1.6088 1.2623 10306TIP3 H2 1818 2.988 12.037 0.720 1.3275 0.5739 -1.0956 10307TIP3 OH2 1819 8.173 8.874 15.259 -0.3143 0.5755 -0.1379 10307TIP3 H1 1820 8.191 8.871 15.165 -0.7686 -0.3184 -0.2071 10307TIP3 H2 1821 8.159 8.782 15.283 -2.2367 0.9837 0.4006 10308TIP3 OH2 1822 11.576 10.879 12.029 -0.0039 0.4073 0.2824 10308TIP3 H1 1823 11.533 10.898 11.945 -2.5601 -0.0028 1.3975 10308TIP3 H2 1824 11.665 10.855 12.005 -0.1218 1.9786 -2.1673 10309TIP3 OH2 1825 4.750 6.139 11.183 -0.0576 0.0382 -0.9408 10309TIP3 H1 1826 4.705 6.161 11.102 1.4670 0.3387 -1.7362 10309TIP3 H2 1827 4.835 6.104 11.155 -0.1368 -1.4146 0.4770 10310TIP3 OH2 1828 4.930 11.357 2.150 0.8074 -0.4323 -0.2777 10310TIP3 H1 1829 4.987 11.403 2.212 0.7604 -0.3292 -0.3111 10310TIP3 H2 1830 4.846 11.351 2.195 0.2232 1.2793 -1.0386 10311TIP3 OH2 1831 4.039 2.460 0.938 0.7065 -0.4641 -0.9570 10311TIP3 H1 1832 4.043 2.377 0.890 -0.4124 -1.1917 0.1376 10311TIP3 H2 1833 3.980 2.442 1.011 -0.1008 1.4910 -1.0695 10312TIP3 OH2 1834 9.565 5.253 14.862 -0.4989 0.0122 -0.1346 10312TIP3 H1 1835 9.501 5.323 14.879 1.2949 1.4527 1.1581 10312TIP3 H2 1836 9.646 5.300 14.840 0.8611 -1.6510 1.0743 10313TIP3 OH2 1837 2.416 10.599 11.270 0.2247 -0.6564 -0.4823 10313TIP3 H1 1838 2.377 10.569 11.188 -1.0917 -0.2881 -0.0180 10313TIP3 H2 1839 2.460 10.522 11.305 -1.0077 -1.3938 -0.5135 10314TIP3 OH2 1840 5.438 5.519 5.358 0.0153 0.0922 0.3181 10314TIP3 H1 1841 5.491 5.591 5.324 1.7666 -1.3189 -0.0796 10314TIP3 H2 1842 5.461 5.444 5.304 -1.8367 -0.7786 0.6605 10315TIP3 OH2 1843 9.488 3.240 0.066 0.1924 0.2542 -0.0912 10315TIP3 H1 1844 9.536 3.160 0.047 -0.3103 0.2250 -1.3667 10315TIP3 H2 1845 9.419 3.214 0.126 -0.7321 -0.5625 -1.4438 10316TIP3 OH2 1846 4.262 6.462 11.479 -0.0012 0.0638 0.5588 10316TIP3 H1 1847 4.315 6.541 11.468 -1.3423 0.8734 -0.4153 10316TIP3 H2 1848 4.273 6.438 11.571 0.9143 1.0169 0.7177 10317TIP3 OH2 1849 6.873 4.162 12.404 -0.4310 -0.6837 0.1863 10317TIP3 H1 1850 6.955 4.122 12.433 -0.5424 0.1035 1.6844 10317TIP3 H2 1851 6.876 4.250 12.441 -1.5169 -0.3202 -0.5722 10318TIP3 OH2 1852 3.334 7.320 1.093 -0.0478 -0.1156 0.2949 10318TIP3 H1 1853 3.313 7.358 1.007 -0.9017 0.2031 0.6364 10318TIP3 H2 1854 3.256 7.269 1.116 0.4099 -0.6713 0.6228 10319TIP3 OH2 1855 1.722 2.371 10.660 0.4165 -0.0122 0.1292 10319TIP3 H1 1856 1.789 2.430 10.626 -0.0166 0.0212 -0.7040 10319TIP3 H2 1857 1.652 2.428 10.690 0.6645 -0.0546 0.8037 10320TIP3 OH2 1858 11.704 2.177 3.685 -0.4964 0.5598 -0.2755 10320TIP3 H1 1859 11.778 2.232 3.661 -0.3045 -0.1111 -1.2813 10320TIP3 H2 1860 11.742 2.111 3.744 -0.2878 0.1993 -0.8124 10321TIP3 OH2 1861 6.363 11.305 15.294 0.1536 -0.2966 -0.0746 10321TIP3 H1 1862 6.450 11.307 15.255 0.8581 -0.2069 1.4318 10321TIP3 H2 1863 6.374 11.257 15.376 -1.3139 -0.6787 -0.0754 10322TIP3 OH2 1864 3.777 11.651 11.568 0.3720 -0.4345 0.1608 10322TIP3 H1 1865 3.831 11.583 11.607 0.6529 -0.9868 -1.1588 10322TIP3 H2 1866 3.712 11.604 11.516 -0.6655 0.2601 0.7895 10323TIP3 OH2 1867 11.418 7.863 3.173 0.5786 0.7253 -0.7981 10323TIP3 H1 1868 11.361 7.866 3.097 1.4715 -0.2983 -1.5331 10323TIP3 H2 1869 11.373 7.917 3.239 -0.9750 0.3462 -1.5084 10324TIP3 OH2 1870 1.249 5.615 13.410 -0.6349 0.0134 0.3152 10324TIP3 H1 1871 1.253 5.601 13.316 -0.7314 0.7690 0.1938 10324TIP3 H2 1872 1.296 5.697 13.425 0.5197 -0.7524 1.0876 10325TIP3 OH2 1873 11.738 10.440 3.039 -0.2575 -0.1702 0.9288 10325TIP3 H1 1874 11.785 10.423 2.958 1.0230 -0.6851 1.7367 10325TIP3 H2 1875 11.701 10.527 3.029 1.1193 0.3743 0.3451 10326TIP3 OH2 1876 7.016 8.683 11.109 -0.3154 -0.4300 -1.0391 10326TIP3 H1 1877 7.039 8.619 11.176 -0.5635 0.7951 0.2664 10326TIP3 H2 1878 6.938 8.728 11.143 -0.3741 0.3054 -2.0817 10327TIP3 OH2 1879 1.418 4.526 5.637 0.2575 0.5352 -0.9416 10327TIP3 H1 1880 1.378 4.528 5.724 -0.7268 -1.2442 -1.3075 10327TIP3 H2 1881 1.486 4.593 5.640 0.2397 0.5159 1.1993 10328TIP3 OH2 1882 5.346 8.831 11.016 -0.5500 0.3731 0.7740 10328TIP3 H1 1883 5.300 8.873 10.944 0.0260 0.4943 0.4718 10328TIP3 H2 1884 5.332 8.888 11.092 -1.1345 0.2594 0.7521 10329TIP3 OH2 1885 2.874 10.412 11.290 -0.0118 -0.0978 -0.5447 10329TIP3 H1 1886 2.948 10.471 11.302 -0.5564 0.3170 0.9854 10329TIP3 H2 1887 2.909 10.325 11.311 -0.0734 0.1729 0.7707 10330TIP3 OH2 1888 4.635 10.472 13.521 0.0544 -0.0581 0.3554 10330TIP3 H1 1889 4.669 10.477 13.432 -0.3035 -1.0914 0.1418 10330TIP3 H2 1890 4.698 10.522 13.574 0.3792 0.3914 -0.4383 10331TIP3 OH2 1891 7.794 9.877 11.005 0.2595 -0.0379 0.3340 10331TIP3 H1 1892 7.717 9.829 11.034 -0.6610 0.3145 -1.3751 10331TIP3 H2 1893 7.834 9.819 10.939 2.3844 -0.9133 2.2386 10332TIP3 OH2 1894 8.059 0.950 3.567 -0.1297 -0.2211 -0.7221 10332TIP3 H1 1895 7.993 0.887 3.597 -1.0328 0.5369 -1.0639 10332TIP3 H2 1896 8.056 1.020 3.632 -1.2169 0.8451 -1.8778 10333TIP3 OH2 1897 3.353 7.703 6.059 -0.2354 0.4784 0.0611 10333TIP3 H1 1898 3.369 7.777 6.118 1.4534 0.1276 0.0783 10333TIP3 H2 1899 3.430 7.648 6.068 0.1833 0.4998 -2.6283 10334TIP3 OH2 1900 8.233 3.816 9.459 0.2087 0.6229 0.2003 10334TIP3 H1 1901 8.293 3.744 9.439 -1.2751 -1.0898 1.5845 10334TIP3 H2 1902 8.215 3.857 9.375 -0.9027 -2.2643 -1.0796 10335TIP3 OH2 1903 11.614 9.820 15.099 0.0116 -0.0758 0.6246 10335TIP3 H1 1904 11.610 9.886 15.169 0.3711 0.6358 -0.0159 10335TIP3 H2 1905 11.639 9.869 15.021 -0.3429 -0.8740 -0.0036 10336TIP3 OH2 1906 0.733 8.704 13.034 0.2953 -0.1700 -0.1528 10336TIP3 H1 1907 0.788 8.760 13.089 0.7709 -0.7798 0.0011 10336TIP3 H2 1908 0.678 8.656 13.095 1.6599 -1.7465 -0.0847 10337TIP3 OH2 1909 3.273 3.893 13.055 0.9682 0.7417 0.2632 10337TIP3 H1 1910 3.286 3.988 13.063 0.0143 0.9223 -0.2393 10337TIP3 H2 1911 3.346 3.864 13.000 1.4498 1.1224 0.6829 10338TIP3 OH2 1912 4.632 11.835 13.664 0.0632 -0.4504 -0.1810 10338TIP3 H1 1913 4.703 11.778 13.633 -0.2586 0.5446 -3.0911 10338TIP3 H2 1914 4.564 11.775 13.694 0.4087 -1.5991 -1.5639 10339TIP3 OH2 1915 3.360 6.706 2.254 0.5051 -0.2481 -0.4713 10339TIP3 H1 1916 3.312 6.788 2.268 0.7707 -0.2319 0.4205 10339TIP3 H2 1917 3.309 6.640 2.301 -0.0839 -0.7424 -1.7605 10340TIP3 OH2 1918 5.804 6.628 10.701 0.0639 -0.4217 -0.0156 10340TIP3 H1 1919 5.813 6.678 10.782 -0.0423 -0.7217 0.1806 10340TIP3 H2 1920 5.887 6.582 10.692 -0.0388 -0.6226 0.0774 10341TIP3 OH2 1921 5.332 9.869 13.506 -0.2737 0.2233 0.2129 10341TIP3 H1 1922 5.426 9.858 13.517 0.0806 1.4662 -1.1279 10341TIP3 H2 1923 5.312 9.953 13.547 -1.0852 -0.6793 1.7426 10342TIP3 OH2 1924 5.054 6.972 0.683 -0.1719 0.4281 0.1570 10342TIP3 H1 1925 5.138 6.928 0.666 0.0848 0.8780 0.2427 10342TIP3 H2 1926 5.027 7.007 0.598 -0.4586 -0.0305 0.0552 10343TIP3 OH2 1927 4.426 9.915 0.326 -0.0781 -0.1096 0.5068 10343TIP3 H1 1928 4.512 9.878 0.342 -0.0211 -0.6189 -0.8831 10343TIP3 H2 1929 4.420 9.989 0.387 0.8577 -0.7755 1.4369 10344TIP3 OH2 1930 0.882 5.096 10.608 -0.6925 0.4698 0.3558 10344TIP3 H1 1931 0.870 5.007 10.577 0.5336 0.2576 0.4452 10344TIP3 H2 1932 0.799 5.119 10.649 -1.8906 0.2504 -1.7909 10345TIP3 OH2 1933 1.091 7.650 12.237 -0.7911 0.0545 -0.3366 10345TIP3 H1 1934 1.006 7.606 12.233 0.8384 -3.9707 2.8585 10345TIP3 H2 1935 1.083 7.710 12.311 -1.0711 0.2915 -0.5555 10346TIP3 OH2 1936 11.810 7.423 12.059 -0.0456 0.1222 0.6921 10346TIP3 H1 1937 11.811 7.434 11.964 -2.0853 -0.3353 0.5659 10346TIP3 H2 1938 11.902 7.414 12.083 0.5417 0.5755 -1.1850 10347TIP3 OH2 1939 2.943 1.276 13.253 -0.6201 -0.7351 0.2019 10347TIP3 H1 1940 2.955 1.181 13.257 2.3288 -0.4761 0.2829 10347TIP3 H2 1941 2.984 1.302 13.171 2.5618 0.7464 2.0353 10348TIP3 OH2 1942 9.011 5.030 11.879 -0.3703 -0.0993 -0.6176 10348TIP3 H1 1943 8.961 5.022 11.798 -0.7728 2.0518 -0.6236 10348TIP3 H2 1944 9.062 5.110 11.868 1.6779 -1.2167 0.1730 10349TIP3 OH2 1945 7.352 2.261 12.182 0.3937 0.2673 -0.2435 10349TIP3 H1 1946 7.441 2.287 12.205 0.2663 0.8900 -0.4252 10349TIP3 H2 1947 7.297 2.308 12.243 0.2084 -0.5788 0.2540 10350TIP3 OH2 1948 4.926 5.616 11.935 0.3746 0.2497 -0.2696 10350TIP3 H1 1949 4.944 5.558 12.009 0.4835 1.7986 0.9611 10350TIP3 H2 1950 4.933 5.704 11.971 0.7698 1.0628 -2.2095 10351TIP3 OH2 1951 4.564 5.783 1.959 -0.0179 -0.0219 -0.1602 10351TIP3 H1 1952 4.473 5.755 1.972 -1.0668 3.5239 1.2065 10351TIP3 H2 1953 4.573 5.791 1.864 -0.9285 -0.9346 -0.3452 10352TIP3 OH2 1954 0.469 4.701 10.020 0.6159 0.2885 0.1663 10352TIP3 H1 1955 0.430 4.618 10.049 0.9401 0.6088 1.6184 10352TIP3 H2 1956 0.540 4.675 9.961 1.6377 -0.5765 1.7100 10353TIP3 OH2 1957 7.005 0.912 0.779 0.2380 -0.4465 -0.4379 10353TIP3 H1 1958 7.086 0.869 0.749 -0.3101 -3.2603 1.7144 10353TIP3 H2 1959 6.935 0.868 0.731 -0.2314 -0.6837 0.4450 10354TIP3 OH2 1960 5.102 2.578 12.457 -0.1885 -0.0741 0.0978 10354TIP3 H1 1961 5.071 2.560 12.545 -1.2624 2.0732 0.2291 10354TIP3 H2 1962 5.030 2.552 12.399 0.4635 -1.3595 -0.1649 10355TIP3 OH2 1963 6.838 3.035 4.575 -0.1355 0.1715 0.5294 10355TIP3 H1 1964 6.764 3.078 4.620 -0.2236 0.1809 0.3762 10355TIP3 H2 1965 6.878 3.105 4.524 -1.7991 -0.4051 -1.7390 10356TIP3 OH2 1966 5.825 10.124 3.364 -0.0436 -0.5902 -0.0742 10356TIP3 H1 1967 5.739 10.164 3.351 -0.2846 -2.0272 -4.9608 10356TIP3 H2 1968 5.807 10.034 3.390 0.0520 -0.5414 0.1671 10357TIP3 OH2 1969 3.349 0.365 5.288 -0.2392 -0.0233 0.1658 10357TIP3 H1 1970 3.316 0.366 5.378 0.6330 -1.0405 0.5214 10357TIP3 H2 1971 3.296 0.430 5.242 -1.2030 -0.0250 1.2311 10358TIP3 OH2 1972 10.982 4.020 15.268 0.4500 -0.2298 -0.2968 10358TIP3 H1 1973 10.907 3.963 15.283 1.5153 -2.0620 -1.4689 10358TIP3 H2 1974 10.944 4.105 15.247 -1.2093 -0.4893 1.3939 10359TIP3 OH2 1975 3.667 11.802 13.338 0.4622 0.5683 1.0095 10359TIP3 H1 1976 3.742 11.753 13.304 -0.3454 -1.4205 1.9600 10359TIP3 H2 1977 3.660 11.878 13.280 3.0635 0.7081 0.7618 10360TIP3 OH2 1978 10.271 3.802 1.559 -0.1634 0.3228 0.6942 10360TIP3 H1 1979 10.182 3.795 1.595 -0.1751 0.8432 0.7795 10360TIP3 H2 1980 10.325 3.753 1.621 -0.5594 -1.1273 -0.0590 10361TIP3 OH2 1981 9.717 11.746 3.361 0.0383 0.0196 -0.3200 10361TIP3 H1 1982 9.709 11.753 3.266 -0.3453 -1.0326 -0.3757 10361TIP3 H2 1983 9.766 11.666 3.375 0.2139 0.2415 0.3734 10362TIP3 OH2 1984 6.648 0.694 9.309 -0.6152 0.0089 0.3188 10362TIP3 H1 1985 6.654 0.717 9.402 -1.2333 -1.2016 0.6810 10362TIP3 H2 1986 6.738 0.671 9.285 -0.4371 0.4031 0.5906 10363TIP3 OH2 1987 11.571 2.703 3.101 -0.1845 0.4408 -0.0847 10363TIP3 H1 1988 11.630 2.637 3.063 -2.7331 -0.4370 -2.9673 10363TIP3 H2 1989 11.615 2.786 3.085 0.8667 -0.2367 -0.9312 10364TIP3 OH2 1990 11.905 6.907 0.506 -0.1114 -0.0125 -0.4294 10364TIP3 H1 1991 11.974 6.964 0.540 -0.4888 1.1145 -1.4912 10364TIP3 H2 1992 11.944 6.867 0.428 0.6568 -2.3710 1.0310 10365TIP3 OH2 1993 2.372 10.089 2.613 -0.3397 0.3592 -0.9260 10365TIP3 H1 1994 2.340 10.037 2.686 0.5373 2.5599 1.1713 10365TIP3 H2 1995 2.459 10.055 2.595 1.3114 2.4511 2.1413 10366TIP3 OH2 1996 2.826 1.638 4.512 -0.3847 0.3825 -0.1600 10366TIP3 H1 1997 2.882 1.608 4.441 0.2906 1.3299 -0.0451 10366TIP3 H2 1998 2.849 1.730 4.524 -2.9175 1.2256 -1.0399 10367TIP3 OH2 1999 1.583 9.957 4.613 0.3082 -0.5936 0.4431 10367TIP3 H1 2000 1.553 10.020 4.547 0.0200 0.3356 1.4504 10367TIP3 H2 2001 1.515 9.956 4.680 0.7446 -1.2983 0.8980 10368TIP3 OH2 2002 10.833 2.241 4.583 0.4038 -0.1966 -0.2167 10368TIP3 H1 2003 10.756 2.189 4.606 0.6917 -1.2306 -1.4792 10368TIP3 H2 2004 10.812 2.280 4.497 0.6127 0.9401 0.2225 10369TIP3 OH2 2005 3.036 11.564 11.888 0.3601 0.0651 -0.2814 10369TIP3 H1 2006 3.011 11.598 11.802 -1.8774 -1.2106 -0.2181 10369TIP3 H2 2007 2.997 11.477 11.892 0.9127 -0.1491 1.8053 10370TIP3 OH2 2008 0.959 6.297 1.876 0.0372 -0.2257 -0.5710 10370TIP3 H1 2009 0.928 6.329 1.791 0.5924 -0.4697 -0.8748 10370TIP3 H2 2010 1.038 6.246 1.855 -2.1915 -4.1304 -0.4729 10371TIP3 OH2 2011 11.365 11.822 9.974 0.0500 0.0452 0.1138 10371TIP3 H1 2012 11.270 11.827 9.965 0.1990 0.3995 -1.4787 10371TIP3 H2 2013 11.393 11.767 9.901 1.1053 0.3089 0.3106 10372TIP3 OH2 2014 1.130 0.769 1.952 0.1999 -0.5547 0.1700 10372TIP3 H1 2015 1.081 0.836 1.904 -0.4140 -0.7623 0.4914 10372TIP3 H2 2016 1.091 0.686 1.923 -0.8387 -0.6509 1.7113 10373TIP3 OH2 2017 7.212 3.930 2.700 0.1695 -0.0980 -0.1044 10373TIP3 H1 2018 7.213 3.879 2.781 -2.6311 -0.8508 -0.4689 10373TIP3 H2 2019 7.264 4.008 2.722 0.0953 -0.6082 2.1706 10374TIP3 OH2 2020 7.408 1.261 0.175 0.5284 0.1376 -0.2574 10374TIP3 H1 2021 7.414 1.167 0.190 0.0765 -0.2549 -2.2599 10374TIP3 H2 2022 7.399 1.270 0.080 -0.1120 2.1658 -0.0603 10375TIP3 OH2 2023 3.830 2.357 12.430 0.2051 -0.3350 -0.5632 10375TIP3 H1 2024 3.832 2.303 12.509 1.0842 0.4511 -0.0261 10375TIP3 H2 2025 3.739 2.356 12.402 -0.3264 0.1854 1.0451 10376TIP3 OH2 2026 2.491 10.981 13.535 -0.4259 0.3412 0.0441 10376TIP3 H1 2027 2.409 10.996 13.583 0.3280 0.2758 1.4006 10376TIP3 H2 2028 2.559 11.016 13.592 0.5963 -0.5428 -0.5922 10377TIP3 OH2 2029 0.478 10.320 14.796 0.0852 -0.4099 0.0477 10377TIP3 H1 2030 0.518 10.406 14.808 -1.5089 0.2259 1.0171 10377TIP3 H2 2031 0.399 10.322 14.849 -0.5060 -2.1373 -0.6901 10378TIP3 OH2 2032 2.784 1.171 0.096 0.1044 0.4530 -0.1723 10378TIP3 H1 2033 2.806 1.092 0.046 0.8323 0.5891 -0.0843 10378TIP3 H2 2034 2.863 1.188 0.148 -1.0595 -0.4420 2.0270 10379TIP3 OH2 2035 10.446 6.908 12.202 0.0278 -0.6329 0.1695 10379TIP3 H1 2036 10.537 6.929 12.182 -0.1458 -0.4621 -0.4698 10379TIP3 H2 2037 10.414 6.864 12.123 -0.7272 0.1788 0.0119 10380TIP3 OH2 2038 4.580 9.033 4.243 0.5162 0.1733 0.5157 10380TIP3 H1 2039 4.535 8.961 4.287 -2.2712 2.5735 1.9000 10380TIP3 H2 2040 4.512 9.077 4.192 1.0492 3.9896 2.6888 10381TIP3 OH2 2041 6.806 4.979 14.237 0.1072 -0.0527 0.6063 10381TIP3 H1 2042 6.761 4.903 14.199 0.6056 -0.2189 0.3488 10381TIP3 H2 2043 6.855 4.943 14.310 1.2049 -0.1684 -0.1699 10382TIP3 OH2 2044 7.376 4.438 3.564 0.5648 0.4355 -0.5145 10382TIP3 H1 2045 7.362 4.348 3.534 -0.1470 0.0857 0.7900 10382TIP3 H2 2046 7.338 4.492 3.496 2.3647 -0.1588 -2.0873 10383TIP3 OH2 2047 7.746 8.264 15.078 0.4090 0.0617 0.3878 10383TIP3 H1 2048 7.743 8.357 15.059 -0.9774 -0.1200 -0.4074 10383TIP3 H2 2049 7.676 8.250 15.143 0.9511 -0.3359 0.8944 10384TIP3 OH2 2050 5.922 11.947 2.466 0.4793 -0.3856 -0.4322 10384TIP3 H1 2051 5.989 11.880 2.473 -0.9235 -1.9177 -0.8976 10384TIP3 H2 2052 5.900 11.950 2.372 -0.3420 -0.1693 -0.2451 10385TIP3 OH2 2053 9.194 8.976 12.731 -0.8562 -0.0433 -0.2033 10385TIP3 H1 2054 9.250 9.049 12.760 -0.4935 -0.6250 0.5857 10385TIP3 H2 2055 9.255 8.909 12.700 -1.1765 -0.1515 -0.6136 10386TIP3 OH2 2056 5.747 4.996 11.740 -0.0179 0.4027 0.5995 10386TIP3 H1 2057 5.838 4.978 11.762 -0.3803 -0.5874 1.3745 10386TIP3 H2 2058 5.746 5.087 11.711 1.5639 -0.1371 -1.3882 10387TIP3 OH2 2059 10.452 8.412 14.928 0.0201 0.5035 -0.2659 10387TIP3 H1 2060 10.408 8.468 14.991 -2.4035 0.9683 -2.2263 10387TIP3 H2 2061 10.530 8.461 14.902 0.0584 1.1199 0.9279 10388TIP3 OH2 2062 11.421 6.531 1.200 0.1582 0.4903 0.1371 10388TIP3 H1 2063 11.463 6.609 1.165 0.6554 0.3776 0.4676 10388TIP3 H2 2064 11.482 6.460 1.180 -0.1513 0.2316 0.1007 10389TIP3 OH2 2065 0.612 2.677 12.885 0.4212 0.5399 0.0194 10389TIP3 H1 2066 0.642 2.629 12.807 1.2073 -0.2672 0.8005 10389TIP3 H2 2067 0.663 2.758 12.884 1.8702 -0.3429 0.7468 10390TIP3 OH2 2068 0.838 11.410 2.586 0.1047 0.6953 -0.6322 10390TIP3 H1 2069 0.850 11.498 2.552 2.8379 0.7422 0.2221 10390TIP3 H2 2070 0.906 11.400 2.652 -1.5728 -1.2842 0.9454 10391TIP3 OH2 2071 11.332 1.097 14.393 0.3800 0.0277 -0.4234 10391TIP3 H1 2072 11.366 1.016 14.431 -0.1584 -1.5158 -2.9973 10391TIP3 H2 2073 11.267 1.127 14.456 3.4506 0.9003 2.6790 10392TIP3 OH2 2074 2.235 10.524 1.215 -0.3254 -0.2039 -0.7105 10392TIP3 H1 2075 2.259 10.563 1.299 -1.2442 1.3166 -1.1090 10392TIP3 H2 2076 2.290 10.446 1.208 -0.3872 -0.5012 1.3885 10393TIP3 OH2 2077 7.930 8.707 3.619 -0.3183 -0.2387 -0.5850 10393TIP3 H1 2078 7.859 8.649 3.643 -0.0842 -0.8754 -1.3908 10393TIP3 H2 2079 7.890 8.794 3.614 -0.6139 -0.2630 0.8726 10394TIP3 OH2 2080 11.158 4.133 14.064 -0.8839 0.2654 0.0335 10394TIP3 H1 2081 11.176 4.041 14.045 -1.1819 0.2658 -0.2690 10394TIP3 H2 2082 11.115 4.131 14.150 3.0273 0.4984 2.2069 10395TIP3 OH2 2083 4.322 4.369 4.423 -0.3836 0.2228 -0.3440 10395TIP3 H1 2084 4.368 4.398 4.345 1.2935 -0.6616 0.2778 10395TIP3 H2 2085 4.388 4.324 4.475 -1.0685 2.0250 2.2933 10396TIP3 OH2 2086 0.695 6.406 10.079 0.3391 0.3003 0.3468 10396TIP3 H1 2087 0.716 6.498 10.096 0.8315 0.4723 -1.0976 10396TIP3 H2 2088 0.605 6.396 10.111 -0.5809 1.8984 -1.5434 10397TIP3 OH2 2089 0.828 5.213 1.886 -0.1802 1.1022 -0.2142 10397TIP3 H1 2090 0.896 5.167 1.836 -0.2917 1.2934 -0.5409 10397TIP3 H2 2091 0.871 5.293 1.916 0.7618 -0.2089 2.3096 10398TIP3 OH2 2092 4.916 10.937 14.606 0.1577 -0.2024 -0.5227 10398TIP3 H1 2093 4.885 10.919 14.517 -2.7645 1.7967 -0.0479 10398TIP3 H2 2094 4.948 11.027 14.603 0.9415 -0.4442 0.2562 10399TIP3 OH2 2095 10.606 2.107 13.615 0.1815 -0.0976 -0.1452 10399TIP3 H1 2096 10.557 2.162 13.553 0.4922 0.1314 -0.1855 10399TIP3 H2 2097 10.687 2.155 13.631 0.1013 -0.1563 0.4398 10400TIP3 OH2 2098 10.662 9.900 2.495 0.3309 0.6809 0.8830 10400TIP3 H1 2099 10.578 9.944 2.483 0.6943 1.5075 1.3249 10400TIP3 H2 2100 10.713 9.923 2.417 -0.2437 -0.7703 0.0445 10401TIP3 OH2 2101 6.509 10.984 5.222 -0.2059 -0.0445 0.6789 10401TIP3 H1 2102 6.517 10.951 5.133 -1.4259 -0.8454 0.8435 10401TIP3 H2 2103 6.514 11.079 5.213 -0.7187 -0.1021 -0.2988 10402TIP3 OH2 2104 10.176 4.253 0.152 -0.0232 0.0928 0.1068 10402TIP3 H1 2105 10.248 4.222 0.207 -0.1104 -1.6421 -0.6812 10402TIP3 H2 2106 10.113 4.290 0.213 0.4280 -0.6666 1.0522 10403TIP3 OH2 2107 5.007 0.050 1.365 0.2835 -0.5380 -0.0201 10403TIP3 H1 2108 4.968 0.098 1.438 -0.2298 1.2288 -1.3858 10403TIP3 H2 2109 4.933 0.020 1.313 0.6756 -0.5507 -0.5822 10404TIP3 OH2 2110 10.109 11.265 2.603 -0.2252 -0.2887 -0.2680 10404TIP3 H1 2111 10.106 11.171 2.624 -0.5141 -0.4300 -0.9034 10404TIP3 H2 2112 10.101 11.268 2.507 -0.6475 0.4034 -0.2170 10405TIP3 OH2 2113 0.333 5.028 13.120 0.3961 -0.4753 -0.7777 10405TIP3 H1 2114 0.423 4.997 13.115 1.4854 2.2353 -0.0295 10405TIP3 H2 2115 0.335 5.115 13.079 -1.3916 0.5281 1.0447 10406TIP3 OH2 2116 11.878 10.555 1.458 -0.2431 0.1875 -0.4449 10406TIP3 H1 2117 11.888 10.476 1.512 -2.5455 0.7230 0.9244 10406TIP3 H2 2118 11.885 10.525 1.368 -1.9262 -1.7693 0.0196 10407TIP3 OH2 2119 5.362 9.177 15.137 -0.2850 -0.3107 -0.1843 10407TIP3 H1 2120 5.296 9.119 15.175 0.1616 0.0077 1.1413 10407TIP3 H2 2121 5.439 9.121 15.125 0.1705 -0.0056 1.1670 10408TIP3 OH2 2122 9.617 6.992 13.634 0.5525 -0.1507 0.4143 10408TIP3 H1 2123 9.622 7.084 13.606 2.0569 0.3174 2.0563 10408TIP3 H2 2124 9.583 6.996 13.723 -0.0359 -1.2640 0.2508 10409TIP3 OH2 2125 7.953 9.414 10.010 0.1418 -0.0655 -0.1473 10409TIP3 H1 2126 7.980 9.499 9.975 -0.4666 0.2100 0.0355 10409TIP3 H2 2127 8.034 9.363 10.015 0.2630 -0.0820 -1.8330 10410TIP3 OH2 2128 4.067 4.094 11.633 0.0123 0.1504 0.0948 10410TIP3 H1 2129 4.051 4.149 11.710 -1.8080 -0.5281 0.2497 10410TIP3 H2 2130 4.124 4.025 11.665 -1.3439 -0.5547 1.0662 10411TIP3 OH2 2131 7.853 2.063 3.305 -0.2106 0.0818 -0.1240 10411TIP3 H1 2132 7.835 2.083 3.396 0.9382 0.1815 0.0977 10411TIP3 H2 2133 7.818 1.975 3.292 1.0813 -0.6105 0.8827 10412TIP3 OH2 2134 3.819 1.965 1.268 -0.8454 0.2480 0.7003 10412TIP3 H1 2135 3.855 1.894 1.215 -2.3783 0.7592 -1.1295 10412TIP3 H2 2136 3.760 1.922 1.329 0.1023 -0.2457 1.2967 10413TIP3 OH2 2137 1.833 4.646 4.850 -0.6666 0.7225 0.2622 10413TIP3 H1 2138 1.783 4.570 4.879 -0.4829 0.9941 1.3314 10413TIP3 H2 2139 1.845 4.632 4.756 0.5999 -1.2894 0.6531 10414TIP3 OH2 2140 0.024 9.986 1.496 0.7603 0.3203 0.2983 10414TIP3 H1 2141 0.087 9.998 1.424 2.0969 1.7773 1.6359 10414TIP3 H2 2142 0.064 9.919 1.552 1.2501 1.3877 1.2523 10415TIP3 OH2 2143 0.116 1.791 10.176 0.1903 0.3458 -0.2740 10415TIP3 H1 2144 0.203 1.826 10.155 0.0291 0.6845 -0.3873 10415TIP3 H2 2145 0.104 1.812 10.269 -0.4009 1.6860 -0.6263 10416TIP3 OH2 2146 7.904 1.306 11.812 -0.2187 -0.2903 0.2775 10416TIP3 H1 2147 7.919 1.323 11.905 -2.3721 -0.3691 0.6984 10416TIP3 H2 2148 7.863 1.386 11.780 0.7269 -0.1774 -0.6826 10417TIP3 OH2 2149 11.273 1.546 10.644 0.1144 -0.6002 0.7170 10417TIP3 H1 2150 11.320 1.464 10.661 -1.0175 -1.1182 1.5066 10417TIP3 H2 2151 11.328 1.614 10.683 -0.0048 -1.2411 2.0467 10418TIP3 OH2 2152 9.266 6.038 12.720 0.3869 0.1113 -0.4384 10418TIP3 H1 2153 9.271 6.029 12.624 -0.1768 0.1334 -0.4699 10418TIP3 H2 2154 9.353 6.070 12.745 0.1967 1.1784 -1.0719 10419TIP3 OH2 2155 10.096 3.102 3.352 0.4337 -0.1712 -0.0669 10419TIP3 H1 2156 10.134 3.022 3.388 -0.6532 -1.0542 -0.8067 10419TIP3 H2 2157 10.024 3.123 3.410 0.7391 0.3043 0.1460 10420TIP3 OH2 2158 0.300 7.496 10.359 -0.0010 -0.3186 -0.4016 10420TIP3 H1 2159 0.375 7.522 10.412 -1.5672 1.4379 1.1315 10420TIP3 H2 2160 0.266 7.418 10.403 1.0712 -1.3108 -1.2898 10421TIP3 OH2 2161 6.956 1.281 12.230 0.0653 -0.3611 -0.3163 10421TIP3 H1 2162 6.871 1.246 12.260 -0.0196 1.1723 1.3531 10421TIP3 H2 2163 6.949 1.280 12.135 -1.2994 -1.5259 -0.2460 10422TIP3 OH2 2164 7.399 3.428 0.299 -0.2356 -0.7814 0.4664 10422TIP3 H1 2165 7.384 3.521 0.313 0.1163 -0.5397 -0.6672 10422TIP3 H2 2166 7.456 3.401 0.371 -0.3327 -0.1179 0.7931 10423TIP3 OH2 2167 8.440 9.244 9.903 -0.3424 -0.2914 0.9789 10423TIP3 H1 2168 8.451 9.238 9.808 -0.3697 1.8379 0.7964 10423TIP3 H2 2169 8.508 9.187 9.939 -0.7216 -1.6162 -0.2975 10424TIP3 OH2 2170 0.855 2.198 10.746 -0.0769 0.2702 -0.0580 10424TIP3 H1 2171 0.925 2.135 10.762 -0.1932 -0.2068 -1.3340 10424TIP3 H2 2172 0.786 2.172 10.807 -0.0397 -0.7348 -0.4125 10425TIP3 OH2 2173 10.700 8.913 14.418 0.2204 0.5102 0.4394 10425TIP3 H1 2174 10.756 8.968 14.471 2.5969 -0.3574 -1.0228 10425TIP3 H2 2175 10.752 8.892 14.340 -1.8440 -0.9989 -0.6630 10426TIP3 OH2 2176 10.390 10.345 1.148 0.2801 0.3574 0.4735 10426TIP3 H1 2177 10.372 10.372 1.058 -1.7878 0.1855 0.7955 10426TIP3 H2 2178 10.379 10.425 1.200 0.0821 0.1656 0.7309 10427TIP3 OH2 2179 6.816 6.581 11.685 0.0911 0.1066 0.1445 10427TIP3 H1 2180 6.756 6.508 11.667 -0.9488 0.7936 0.7659 10427TIP3 H2 2181 6.822 6.585 11.780 0.8915 0.2434 0.0935 10428TIP3 OH2 2182 2.022 0.456 2.205 -0.4063 0.2896 -0.1557 10428TIP3 H1 2183 2.105 0.494 2.176 0.8405 -0.9026 1.6623 10428TIP3 H2 2184 2.008 0.493 2.293 -1.3461 -0.2208 -0.0754 10429TIP3 OH2 2185 4.074 5.518 13.695 -0.6411 0.4634 -0.3481 10429TIP3 H1 2186 4.129 5.449 13.658 -1.4516 0.1636 -1.0140 10429TIP3 H2 2187 4.015 5.471 13.755 0.3342 0.8803 0.9966 10430TIP3 OH2 2188 5.898 0.067 13.497 0.2083 -0.4673 -0.0109 10430TIP3 H1 2189 5.919 0.134 13.562 -0.9630 0.5449 -0.6278 10430TIP3 H2 2190 5.845 0.113 13.432 1.0703 -1.5189 -1.5231 10431TIP3 OH2 2191 10.858 2.466 3.315 -0.2541 0.3712 0.0669 10431TIP3 H1 2192 10.809 2.525 3.373 -0.8327 1.5729 -1.5557 10431TIP3 H2 2193 10.946 2.505 3.311 -0.4418 0.7512 -0.4660 10432TIP3 OH2 2194 0.982 3.312 12.990 -0.3027 -0.5845 -0.4827 10432TIP3 H1 2195 0.896 3.351 13.006 -0.4580 -0.0940 -2.3014 10432TIP3 H2 2196 0.976 3.277 12.901 1.1651 -1.1792 -0.3700 10433TIP3 OH2 2197 4.129 2.055 10.149 0.0647 -0.0123 0.0626 10433TIP3 H1 2198 4.114 1.961 10.139 -1.8026 0.1959 0.4941 10433TIP3 H2 2199 4.140 2.087 10.059 -1.7723 -0.3167 -0.3171 10434TIP3 OH2 2200 8.917 12.031 1.916 -0.0993 0.3714 -0.2012 10434TIP3 H1 2201 8.974 12.046 1.992 -1.2804 -2.6441 1.4613 10434TIP3 H2 2202 8.830 12.057 1.946 -0.8850 -2.4357 0.2184 10435TIP3 OH2 2203 2.692 7.922 5.787 -0.5610 0.0499 -0.3799 10435TIP3 H1 2204 2.750 7.991 5.819 0.6461 -0.4055 -1.4952 10435TIP3 H2 2205 2.744 7.875 5.722 -1.0783 -2.4025 0.8541 10436TIP3 OH2 2206 0.408 0.005 0.639 -0.2214 -0.5702 0.1567 10436TIP3 H1 2207 0.419 0.065 0.713 1.2975 -0.9210 0.2546 10436TIP3 H2 2208 0.313 12.118 0.630 -0.5092 1.2743 0.5782 10437TIP3 OH2 2209 7.040 0.716 14.324 -0.4049 -0.5982 0.0817 10437TIP3 H1 2210 7.100 0.783 14.292 -1.6411 0.1731 -0.6970 10437TIP3 H2 2211 7.097 0.643 14.349 0.7799 -0.4555 -1.9807 10438TIP3 OH2 2212 3.373 0.552 4.363 -0.2616 -0.3234 -0.2255 10438TIP3 H1 2213 3.291 0.569 4.317 0.7108 1.4239 -1.4383 10438TIP3 H2 2214 3.362 0.464 4.400 -1.2358 -1.7832 -3.5798 10439TIP3 OH2 2215 9.275 4.219 4.736 0.0122 0.0531 0.3591 10439TIP3 H1 2216 9.309 4.285 4.796 -0.8584 0.5805 0.2812 10439TIP3 H2 2217 9.353 4.175 4.702 0.5368 -0.0017 1.5882 10440TIP3 OH2 2218 6.505 2.161 3.090 0.1743 0.0494 -0.2227 10440TIP3 H1 2219 6.450 2.202 3.158 0.4079 -0.0826 0.0497 10440TIP3 H2 2220 6.504 2.224 3.018 -0.0933 0.1836 -0.1047 10441TIP3 OH2 2221 6.104 8.053 14.600 -0.5179 -0.1474 -0.6321 10441TIP3 H1 2222 6.010 8.048 14.581 -0.3821 1.5498 -2.0961 10441TIP3 H2 2223 6.140 7.972 14.564 -1.4870 -1.1314 0.5488 10442TIP3 OH2 2224 0.186 3.783 6.890 0.4456 0.5608 -0.4926 10442TIP3 H1 2225 0.203 3.756 6.800 -1.5120 0.1624 -0.7825 10442TIP3 H2 2226 0.136 3.711 6.929 0.1597 1.2644 0.5041 10443TIP3 OH2 2227 5.273 4.366 3.618 -0.1904 -0.1715 -0.1343 10443TIP3 H1 2228 5.245 4.305 3.686 0.7989 0.5411 0.9481 10443TIP3 H2 2229 5.267 4.452 3.659 1.6034 0.1706 -0.5035 10444TIP3 OH2 2230 6.770 2.488 4.019 -0.1565 -0.0216 0.4297 10444TIP3 H1 2231 6.737 2.508 4.106 -0.4506 -2.7180 1.0201 10444TIP3 H2 2232 6.694 2.452 3.972 0.4408 -0.3689 -0.2972 10445TIP3 OH2 2233 1.854 0.580 2.728 0.5299 -0.3532 0.0103 10445TIP3 H1 2234 1.814 0.662 2.755 0.0702 1.1285 -4.2882 10445TIP3 H2 2235 1.930 0.570 2.785 0.9364 3.4034 0.3731 10446TIP3 OH2 2236 5.776 5.440 13.377 0.2739 0.0975 0.0633 10446TIP3 H1 2237 5.694 5.405 13.342 1.4677 -2.0806 -0.7707 10446TIP3 H2 2238 5.779 5.531 13.348 -0.9596 -0.3343 -1.5452 10447TIP3 OH2 2239 2.467 3.650 10.276 -0.6281 -0.3732 -0.3960 10447TIP3 H1 2240 2.399 3.584 10.258 -1.5332 0.4588 -0.1289 10447TIP3 H2 2241 2.441 3.687 10.360 0.3447 -0.2490 -0.1481 10448TIP3 OH2 2242 0.667 0.299 2.281 0.3310 -0.1053 -0.1718 10448TIP3 H1 2243 0.624 0.370 2.233 -2.1670 0.3209 2.3913 10448TIP3 H2 2244 0.595 0.241 2.306 1.6414 -0.8924 2.0132 10449TIP3 OH2 2245 5.113 10.776 3.802 -0.3305 0.0915 0.5228 10449TIP3 H1 2246 5.091 10.737 3.717 1.7059 -0.9229 0.4081 10449TIP3 H2 2247 5.108 10.870 3.787 -1.7298 -0.0662 -0.2060 10450TIP3 OH2 2248 9.449 8.044 10.431 0.2006 0.2993 -0.2910 10450TIP3 H1 2249 9.476 8.085 10.514 0.9922 1.0351 -0.8962 10450TIP3 H2 2250 9.434 7.952 10.454 1.2981 0.2905 0.4991 10451TIP3 OH2 2251 4.351 10.358 9.403 -0.0453 0.2580 -0.2316 10451TIP3 H1 2252 4.377 10.442 9.366 0.6462 0.3760 0.4978 10451TIP3 H2 2253 4.422 10.298 9.379 1.5068 0.7906 2.5803 10452TIP3 OH2 2254 6.839 9.726 10.037 -0.1281 0.0645 -0.0614 10452TIP3 H1 2255 6.886 9.797 9.994 0.0471 0.4824 0.8118 10452TIP3 H2 2256 6.837 9.656 9.971 1.6629 0.0474 -0.1519 10453TIP3 OH2 2257 10.570 5.705 11.628 -0.3067 -0.0409 -0.4028 10453TIP3 H1 2258 10.650 5.739 11.667 0.9316 -0.8617 -2.1422 10453TIP3 H2 2259 10.537 5.643 11.693 -0.2419 1.2010 0.8701 10454TIP3 OH2 2260 3.251 9.613 6.749 0.2020 -0.5993 0.4317 10454TIP3 H1 2261 3.287 9.540 6.799 -1.9854 -1.2061 1.2302 10454TIP3 H2 2262 3.176 9.575 6.703 0.0616 0.7689 -0.5168 10455TIP3 OH2 2263 4.254 0.747 3.075 0.1222 -0.3118 -0.4686 10455TIP3 H1 2264 4.307 0.667 3.081 -1.6065 -1.5482 -1.1732 10455TIP3 H2 2265 4.297 0.799 3.007 0.5131 -1.2244 -0.9337 10456TIP3 OH2 2266 6.599 0.733 1.374 0.5653 -0.2986 -0.1896 10456TIP3 H1 2267 6.600 0.709 1.466 -0.9600 -0.4754 -0.1907 10456TIP3 H2 2268 6.551 0.662 1.331 1.5550 -0.3969 -1.1854 10457TIP3 OH2 2269 4.008 7.085 1.885 0.3273 0.0272 0.2325 10457TIP3 H1 2270 3.990 7.172 1.849 -0.1588 -0.6409 -1.2507 10457TIP3 H2 2271 3.938 7.070 1.948 0.2234 0.5898 0.2590 10458TIP3 OH2 2272 3.897 9.918 0.573 -0.4708 -0.5066 0.1777 10458TIP3 H1 2273 3.867 9.861 0.644 -0.5430 2.3771 2.7000 10458TIP3 H2 2274 3.818 9.962 0.543 -0.0352 0.5071 0.4722 10459TIP3 OH2 2275 9.138 11.039 12.150 0.5442 0.1256 -0.1373 10459TIP3 H1 2276 9.226 11.075 12.154 0.6527 -0.1812 0.4628 10459TIP3 H2 2277 9.147 10.950 12.185 -0.1047 0.3183 0.5494 10460TIP3 OH2 2278 11.877 1.602 0.452 -0.1645 -0.1557 0.3650 10460TIP3 H1 2279 11.922 1.518 0.449 0.3395 0.0057 2.2217 10460TIP3 H2 2280 11.941 1.665 0.418 0.1334 -0.2805 0.6854 10461TIP3 OH2 2281 6.806 6.725 0.380 0.2030 0.2330 0.1701 10461TIP3 H1 2282 6.729 6.736 0.325 -0.6681 -1.7970 0.8798 10461TIP3 H2 2283 6.804 6.800 0.439 -1.4172 0.1053 0.3355 10462TIP3 OH2 2284 4.879 1.983 10.440 0.1583 -0.1458 0.4111 10462TIP3 H1 2285 4.943 1.995 10.369 -0.4997 1.1824 -0.0092 10462TIP3 H2 2286 4.821 1.914 10.408 -0.2154 0.5343 -0.4425 10463TIP3 OH2 2287 0.567 7.485 10.841 -0.3425 0.1534 -0.6109 10463TIP3 H1 2288 0.646 7.480 10.788 0.4063 1.9607 0.2291 10463TIP3 H2 2289 0.563 7.401 10.887 0.6825 -0.2423 -1.2135 10464TIP3 OH2 2290 6.840 8.419 2.063 1.0753 0.2653 -0.0370 10464TIP3 H1 2291 6.930 8.392 2.081 1.0466 0.2590 0.0920 10464TIP3 H2 2292 6.816 8.370 1.984 -0.0513 -2.5223 1.8707 10465TIP3 OH2 2293 2.358 3.046 1.385 -0.6233 -0.5821 -0.2754 10465TIP3 H1 2294 2.307 3.114 1.340 1.9081 0.6970 -1.3686 10465TIP3 H2 2295 2.309 3.029 1.466 -3.1847 -0.0559 -1.6168 10466TIP3 OH2 2296 5.432 11.480 14.074 0.3830 0.0709 0.1663 10466TIP3 H1 2297 5.501 11.451 14.014 0.1985 -1.9406 0.8417 10466TIP3 H2 2298 5.352 11.441 14.038 -0.3882 2.0792 -0.4104 10467TIP3 OH2 2299 8.400 5.178 13.795 -0.4474 0.0252 0.0211 10467TIP3 H1 2300 8.422 5.118 13.723 0.4530 0.4216 -0.0484 10467TIP3 H2 2301 8.342 5.243 13.755 0.4787 0.5560 -0.5016 10468TIP3 OH2 2302 5.908 2.965 2.440 0.0058 -0.4516 -0.3179 10468TIP3 H1 2303 5.907 2.913 2.521 -0.7005 0.3024 0.1703 10468TIP3 H2 2304 5.954 2.909 2.377 0.0249 -1.3108 0.4294 10469TIP3 OH2 2305 11.204 5.193 10.678 -0.0745 0.3210 -0.7033 10469TIP3 H1 2306 11.238 5.274 10.638 0.0799 1.4870 1.6286 10469TIP3 H2 2307 11.271 5.167 10.741 -0.7525 -0.8619 -0.4405 10470TIP3 OH2 2308 8.925 6.478 13.041 -0.7933 -0.4047 -0.1613 10470TIP3 H1 2309 8.999 6.512 12.990 -1.3983 1.2409 0.0277 10470TIP3 H2 2310 8.951 6.489 13.132 -0.4013 -1.8487 -0.0601 10471TIP3 OH2 2311 9.142 11.898 5.073 0.0044 0.0732 -0.3085 10471TIP3 H1 2312 9.069 11.904 5.011 1.0500 -2.0035 -1.8992 10471TIP3 H2 2313 9.102 11.911 5.159 -2.6017 -2.4236 -0.9705 10472TIP3 OH2 2314 6.184 5.220 14.621 -0.0270 -0.1521 -0.4363 10472TIP3 H1 2315 6.265 5.247 14.577 -1.9025 3.0847 -2.2795 10472TIP3 H2 2316 6.115 5.234 14.556 -2.2381 -1.9130 1.3405 10473TIP3 OH2 2317 8.282 5.904 15.020 -0.3472 0.6620 0.3296 10473TIP3 H1 2318 8.277 5.861 15.105 -1.4537 0.3123 0.1064 10473TIP3 H2 2319 8.204 5.960 15.016 -0.7201 0.1134 -0.7353 10474TIP3 OH2 2320 3.049 0.872 2.750 0.2165 0.2504 0.6074 10474TIP3 H1 2321 3.040 0.961 2.784 0.8016 0.4413 0.2912 10474TIP3 H2 2322 3.026 0.879 2.657 -1.6699 -0.3256 0.9964 10475TIP3 OH2 2323 7.179 8.995 2.870 0.3726 0.2151 -0.1807 10475TIP3 H1 2324 7.095 8.965 2.835 1.4282 -2.0315 -0.9656 10475TIP3 H2 2325 7.189 8.946 2.952 0.9582 0.4009 -0.1366 10476TIP3 OH2 2326 6.650 10.637 13.476 -0.0943 -0.4621 0.1570 10476TIP3 H1 2327 6.723 10.576 13.494 0.4784 -0.0730 -0.7707 10476TIP3 H2 2328 6.572 10.582 13.477 0.3272 -1.0704 0.1684 10477TIP3 OH2 2329 3.056 9.263 11.577 -0.6302 -0.0748 0.2848 10477TIP3 H1 2330 3.064 9.342 11.524 -1.9421 -1.2835 -1.8876 10477TIP3 H2 2331 2.984 9.282 11.637 -0.9556 0.3905 -0.2393 10478TIP3 OH2 2332 9.270 7.050 15.149 0.2428 -0.3662 0.3060 10478TIP3 H1 2333 9.200 7.088 15.202 0.7725 0.7316 0.2370 10478TIP3 H2 2334 9.328 7.123 15.129 1.0800 -1.1391 -0.1721 10479TIP3 OH2 2335 5.565 3.166 2.648 0.2984 -0.5849 -0.5946 10479TIP3 H1 2336 5.613 3.244 2.621 0.1518 -0.1247 0.4023 10479TIP3 H2 2337 5.529 3.129 2.567 1.4112 -0.3232 -1.2193 10480TIP3 OH2 2338 1.584 7.386 11.508 0.4242 0.1814 -0.0181 10480TIP3 H1 2339 1.652 7.347 11.563 -0.3248 -0.1650 0.6759 10480TIP3 H2 2340 1.511 7.403 11.568 -0.3206 0.0035 -0.8570 10481TIP3 OH2 2341 0.441 3.215 3.074 0.5128 0.6134 -0.2574 10481TIP3 H1 2342 0.523 3.172 3.098 1.2653 3.2749 2.5104 10481TIP3 H2 2343 0.373 3.159 3.111 1.4344 1.3237 2.7446 10482TIP3 OH2 2344 9.997 2.771 4.557 -0.4788 -0.1873 -0.0647 10482TIP3 H1 2345 10.084 2.743 4.527 -0.2055 -2.8350 2.6923 10482TIP3 H2 2346 9.939 2.699 4.532 -1.6383 0.9077 -0.6149 10483TIP3 OH2 2347 2.337 1.099 12.262 0.4615 0.2912 0.2789 10483TIP3 H1 2348 2.260 1.091 12.317 -0.0660 1.0461 -0.3265 10483TIP3 H2 2349 2.334 1.023 12.204 0.7672 -0.2527 0.9662 10484TIP3 OH2 2350 5.603 5.152 2.660 -1.0372 0.2886 -0.5727 10484TIP3 H1 2351 5.595 5.090 2.587 0.2660 -1.1725 0.4629 10484TIP3 H2 2352 5.693 5.141 2.691 -0.6330 3.0037 -0.5693 10485TIP3 OH2 2353 8.013 11.266 14.244 -0.3474 0.2575 -0.7105 10485TIP3 H1 2354 8.056 11.195 14.291 -0.8183 0.5232 0.1681 10485TIP3 H2 2355 8.053 11.346 14.280 -1.2537 0.4907 -0.1656 10486TIP3 OH2 2356 5.583 10.132 1.155 0.1776 0.0725 0.3511 10486TIP3 H1 2357 5.553 10.218 1.185 2.0591 1.5571 -1.6314 10486TIP3 H2 2358 5.550 10.126 1.065 1.2475 -0.6061 -0.0146 10487TIP3 OH2 2359 1.917 0.354 1.581 0.0510 0.1604 0.5698 10487TIP3 H1 2360 1.875 0.435 1.611 1.6123 1.2724 -0.0896 10487TIP3 H2 2361 1.869 0.331 1.501 -0.5880 0.2504 0.9162 10488TIP3 OH2 2362 4.584 11.883 3.548 0.0142 0.2437 0.6699 10488TIP3 H1 2363 4.597 11.968 3.505 -1.6465 0.8895 1.3494 10488TIP3 H2 2364 4.611 11.818 3.483 0.4309 1.2746 -0.2086 10489TIP3 OH2 2365 10.591 2.848 0.581 -0.3519 0.6610 0.1994 10489TIP3 H1 2366 10.686 2.836 0.589 -0.3398 1.7952 2.8932 10489TIP3 H2 2367 10.573 2.929 0.628 -2.7788 -0.0916 0.7272 10490TIP3 OH2 2368 5.813 7.875 10.236 -0.4851 0.7587 -0.2305 10490TIP3 H1 2369 5.822 7.966 10.266 -0.2809 0.8960 -0.6961 10490TIP3 H2 2370 5.903 7.846 10.220 -0.5819 0.6541 -0.6001 10491TIP3 OH2 2371 8.478 10.185 4.007 0.7254 -0.1530 0.4914 10491TIP3 H1 2372 8.388 10.173 4.035 0.4361 0.8019 -0.0061 10491TIP3 H2 2373 8.478 10.166 3.913 1.0383 -0.1714 0.4924 10492TIP3 OH2 2374 4.514 0.616 12.437 0.0631 0.1280 -1.0326 10492TIP3 H1 2375 4.429 0.634 12.476 0.4436 -1.4100 0.6267 10492TIP3 H2 2376 4.576 0.630 12.508 1.4534 2.7828 -2.5846 10493TIP3 OH2 2377 8.729 0.283 15.451 -0.4283 -0.5322 -0.5645 10493TIP3 H1 2378 8.756 0.306 15.362 -0.1443 -1.6172 -0.7749 10493TIP3 H2 2379 8.659 0.220 15.440 -2.0937 1.1189 0.0027 10494TIP3 OH2 2380 11.022 11.790 4.766 -0.2699 0.1269 -0.1229 10494TIP3 H1 2381 11.000 11.879 4.793 0.9617 0.5038 -0.3038 10494TIP3 H2 2382 11.108 11.798 4.724 -0.3655 -1.0697 -0.5843 10495TIP3 OH2 2383 11.983 11.476 13.977 0.0122 -0.5646 -0.1116 10495TIP3 H1 2384 12.011 11.390 14.007 -0.0548 -0.9943 -1.2204 10495TIP3 H2 2385 12.024 11.485 13.890 1.7512 1.4002 0.8162 10496TIP3 OH2 2386 6.097 1.845 1.374 0.2174 -0.0005 -0.3527 10496TIP3 H1 2387 6.110 1.913 1.439 -2.1359 0.5381 -0.3599 10496TIP3 H2 2388 6.015 1.868 1.331 -0.1212 -2.2681 -1.0731 10497TIP3 OH2 2389 7.257 10.158 11.717 -0.0353 -0.0992 -0.2451 10497TIP3 H1 2390 7.179 10.116 11.754 1.0982 0.3724 3.0889 10497TIP3 H2 2391 7.308 10.185 11.794 3.5486 -0.5676 -2.2451 10498TIP3 OH2 2392 9.000 2.500 4.711 0.4377 0.1242 -0.3312 10498TIP3 H1 2393 8.979 2.543 4.628 1.7383 -1.8319 -1.7817 10498TIP3 H2 2394 9.086 2.534 4.734 0.4169 0.0999 -0.2191 10499TIP3 OH2 2395 1.325 1.608 0.331 0.5446 -0.0819 -0.1876 10499TIP3 H1 2396 1.265 1.640 0.264 -0.2513 0.3474 0.7017 10499TIP3 H2 2397 1.330 1.679 0.395 1.4653 -0.3948 0.1013 10500TIP3 OH2 2398 2.110 1.971 1.682 -0.0303 -0.1140 -0.4348 10500TIP3 H1 2399 2.057 1.949 1.606 0.2467 -1.5852 -0.2387 10500TIP3 H2 2400 2.049 1.966 1.756 -0.1378 0.5925 -0.4690 10501TIP3 OH2 2401 11.810 2.178 0.087 0.7563 0.0550 -0.7203 10501TIP3 H1 2402 11.875 2.233 0.130 0.8648 0.9417 -1.9555 10501TIP3 H2 2403 11.826 2.090 0.121 -0.0178 0.8805 2.0186 10502TIP3 OH2 2404 11.094 7.005 3.415 -0.0365 -0.4133 -0.3328 10502TIP3 H1 2405 11.051 6.942 3.473 -2.0327 -0.4342 -1.7249 10502TIP3 H2 2406 11.043 7.086 3.427 0.0749 -0.1800 -1.3988 10503TIP3 OH2 2407 11.145 2.822 12.944 -0.5004 -0.0250 0.1331 10503TIP3 H1 2408 11.179 2.734 12.930 -1.3233 -0.3678 0.2115 10503TIP3 H2 2409 11.222 2.879 12.938 0.5856 -1.0043 2.9811 10504TIP3 OH2 2410 6.864 7.240 14.283 0.1147 0.2666 -0.0154 10504TIP3 H1 2411 6.935 7.201 14.232 1.4953 -0.8558 2.5710 10504TIP3 H2 2412 6.798 7.172 14.288 0.0163 0.3456 -0.2614 10505TIP3 OH2 2413 4.772 1.201 1.340 0.3149 0.4127 0.6447 10505TIP3 H1 2414 4.728 1.279 1.308 -1.1714 -1.2081 -1.5729 10505TIP3 H2 2415 4.761 1.203 1.435 -1.7993 1.6857 0.4118 10506TIP3 OH2 2416 7.854 5.899 10.860 0.2124 0.7587 -0.5802 10506TIP3 H1 2417 7.808 5.913 10.777 -2.5156 1.4998 0.9299 10506TIP3 H2 2418 7.821 5.968 10.917 0.1769 -1.1209 1.8185 10507TIP3 OH2 2419 1.988 6.734 2.227 0.2345 -0.4089 0.2747 10507TIP3 H1 2420 1.990 6.815 2.277 2.2035 -0.0432 -0.3035 10507TIP3 H2 2421 2.060 6.742 2.165 -0.0071 -2.2801 -0.3227 10508TIP3 OH2 2422 7.902 6.814 11.956 0.5749 0.0428 -0.4673 10508TIP3 H1 2423 7.868 6.901 11.937 2.2593 1.0647 0.9613 10508TIP3 H2 2424 7.833 6.755 11.927 -2.6566 1.9585 2.5000 10509TIP3 OH2 2425 2.764 1.466 12.866 -0.0003 -0.1738 0.6206 10509TIP3 H1 2426 2.794 1.551 12.833 -0.9618 -0.9116 -2.4645 10509TIP3 H2 2427 2.843 1.427 12.905 0.8929 1.3920 0.4701 10510TIP3 OH2 2428 4.725 10.197 15.254 0.4340 0.1164 0.7599 10510TIP3 H1 2429 4.642 10.219 15.211 1.5154 -0.5371 -1.8899 10510TIP3 H2 2430 4.706 10.118 15.305 -0.7439 0.4486 0.8616 10511TIP3 OH2 2431 1.138 0.855 4.556 0.1044 0.1265 -0.0684 10511TIP3 H1 2432 1.047 0.828 4.568 0.5309 -1.2177 0.4208 10511TIP3 H2 2433 1.170 0.870 4.645 0.8524 -1.2432 -0.0707 10512TIP3 OH2 2434 4.684 3.224 12.192 0.6166 -0.0787 0.5205 10512TIP3 H1 2435 4.726 3.263 12.268 -1.3996 2.1178 0.5972 10512TIP3 H2 2436 4.688 3.291 12.125 1.3741 -1.5814 -1.0326 10513TIP3 OH2 2437 2.943 9.691 3.736 0.3746 -0.3987 0.4132 10513TIP3 H1 2438 2.853 9.720 3.750 -0.0857 -0.9043 -1.2704 10513TIP3 H2 2439 2.995 9.771 3.743 -0.5209 0.3687 -1.0651 10514TIP3 OH2 2440 7.373 11.272 1.431 0.1947 -0.2951 -0.5757 10514TIP3 H1 2441 7.444 11.323 1.469 -1.1719 2.9897 -2.0023 10514TIP3 H2 2442 7.309 11.263 1.501 -1.1406 3.3965 -1.0942 10515TIP3 OH2 2443 3.592 0.472 5.128 0.1984 0.3924 -0.1942 10515TIP3 H1 2444 3.498 0.464 5.146 0.2487 1.4618 0.6514 10515TIP3 H2 2445 3.597 0.525 5.048 0.0965 1.8110 0.7154 10516TIP3 OH2 2446 0.376 6.926 13.753 -0.2059 0.0143 0.2833 10516TIP3 H1 2447 0.347 6.839 13.724 -1.5842 0.2127 0.9551 10516TIP3 H2 2448 0.469 6.929 13.732 -0.4895 -0.9757 -1.3051 10517TIP3 OH2 2449 2.107 9.028 4.842 -0.5555 -0.1354 -0.1413 10517TIP3 H1 2450 2.139 8.953 4.893 -0.9981 -0.2978 -0.0986 10517TIP3 H2 2451 2.050 9.076 4.902 0.6842 0.9374 0.2358 10518TIP3 OH2 2452 5.683 11.103 11.446 -0.0631 -0.0842 0.5051 10518TIP3 H1 2453 5.669 11.028 11.388 0.9192 -1.3041 1.7766 10518TIP3 H2 2454 5.773 11.131 11.428 -0.3560 0.6830 0.1835 10519TIP3 OH2 2455 9.317 4.871 10.424 -0.5530 -0.2058 -0.4283 10519TIP3 H1 2456 9.317 4.936 10.494 1.8951 0.2616 -0.7777 10519TIP3 H2 2457 9.409 4.867 10.395 -1.1105 -1.9545 -2.1449 10520TIP3 OH2 2458 0.315 4.073 12.026 -0.3463 0.0399 -0.3734 10520TIP3 H1 2459 0.400 4.061 12.070 -1.6301 -0.3728 2.1805 10520TIP3 H2 2460 0.320 4.017 11.948 0.8740 -1.9686 1.0355 10521TIP3 OH2 2461 0.962 4.511 4.634 0.3567 0.8610 0.0046 10521TIP3 H1 2462 1.021 4.568 4.584 0.2975 1.5356 0.6883 10521TIP3 H2 2463 0.909 4.571 4.687 -0.2152 0.2089 0.1968 10522TIP3 OH2 2464 6.150 9.130 11.609 -0.4931 0.3886 -0.0591 10522TIP3 H1 2465 6.107 9.188 11.672 1.0460 0.9885 0.4886 10522TIP3 H2 2466 6.153 9.045 11.654 0.3269 0.7401 0.5898 10523TIP3 OH2 2467 11.842 8.727 3.641 -0.3312 0.4537 -0.0646 10523TIP3 H1 2468 11.855 8.636 3.616 -1.0935 0.6221 -1.1371 10523TIP3 H2 2469 11.927 8.755 3.676 0.1643 -0.4067 -0.5464 10524TIP3 OH2 2470 4.891 9.414 6.440 0.4684 0.1891 -0.4743 10524TIP3 H1 2471 4.798 9.433 6.428 0.0601 -0.8008 0.8142 10524TIP3 H2 2472 4.925 9.397 6.352 -0.6064 0.4331 -0.9417 10525TIP3 OH2 2473 3.979 5.009 9.587 0.1565 -0.1042 0.6787 10525TIP3 H1 2474 3.994 5.053 9.671 0.8749 0.6877 0.1570 10525TIP3 H2 2475 3.923 4.934 9.609 -0.3109 0.5202 1.7433 10526TIP3 OH2 2476 8.120 1.160 12.041 -0.6749 -0.1351 0.2384 10526TIP3 H1 2477 8.150 1.116 12.120 -0.0038 1.3014 0.8028 10526TIP3 H2 2478 8.076 1.239 12.072 -1.8069 -0.3311 -0.7597 10527TIP3 OH2 2479 5.635 11.593 1.458 -0.4792 -0.4853 -0.3106 10527TIP3 H1 2480 5.701 11.554 1.399 0.8389 0.5224 0.4409 10527TIP3 H2 2481 5.682 11.606 1.540 -0.4509 3.6259 -0.7654 10528TIP3 OH2 2482 0.010 5.910 4.462 0.6920 -0.1933 -0.4057 10528TIP3 H1 2483 0.061 5.834 4.432 0.1428 -0.6602 -0.1893 10528TIP3 H2 2484 12.043 5.878 4.462 0.4062 0.5938 -0.7078 10529TIP3 OH2 2485 3.733 6.371 11.076 -0.0042 0.6987 -0.0045 10529TIP3 H1 2486 3.802 6.313 11.108 0.3116 0.5469 -0.9503 10529TIP3 H2 2487 3.710 6.424 11.153 1.5047 1.1006 0.2115 10530TIP3 OH2 2488 5.112 4.383 1.315 0.1252 -0.0992 -0.9180 10530TIP3 H1 2489 5.125 4.461 1.260 -2.3004 2.3335 1.5843 10530TIP3 H2 2490 5.152 4.406 1.399 1.0300 -2.4147 -0.6503 10531TIP3 OH2 2491 2.015 8.388 9.488 0.2255 0.3432 0.2700 10531TIP3 H1 2492 1.922 8.379 9.464 0.3320 -0.8436 0.2275 10531TIP3 H2 2493 2.032 8.482 9.481 -0.8166 0.5151 -0.3212 10532TIP3 OH2 2494 7.595 8.260 12.773 0.4417 0.2693 -0.0443 10532TIP3 H1 2495 7.625 8.266 12.864 0.5747 -2.8667 0.2413 10532TIP3 H2 2496 7.674 8.275 12.721 0.8927 -0.2638 0.4654 10533TIP3 OH2 2497 11.845 2.248 4.121 0.0985 -0.5497 -0.1081 10533TIP3 H1 2498 11.925 2.296 4.098 -0.1373 0.2760 0.7605 10533TIP3 H2 2499 11.873 2.156 4.123 1.1108 -0.2453 0.5000 10534TIP3 OH2 2500 7.887 0.784 14.964 0.0813 -0.3089 -0.2269 10534TIP3 H1 2501 7.978 0.784 14.993 -0.0162 1.6360 0.1893 10534TIP3 H2 2502 7.838 0.748 15.039 0.5166 -1.8058 -0.6264 10535TIP3 OH2 2503 3.899 1.161 12.616 0.1173 0.0694 -0.4697 10535TIP3 H1 2504 3.838 1.130 12.548 0.5757 -3.0004 0.3888 10535TIP3 H2 2505 3.866 1.122 12.697 0.3908 2.5276 0.9155 10536TIP3 OH2 2506 0.238 10.024 5.187 -0.0213 -0.1838 -0.2170 10536TIP3 H1 2507 0.253 10.025 5.093 0.8410 2.5044 -0.1413 10536TIP3 H2 2508 0.211 9.934 5.207 -1.2023 -0.5772 -3.1487 10537TIP3 OH2 2509 8.339 8.478 11.009 -0.4737 -0.4013 -0.1568 10537TIP3 H1 2510 8.286 8.465 11.088 0.3162 0.8148 0.6021 10537TIP3 H2 2511 8.406 8.541 11.035 0.6621 -1.0422 -1.4116 10538TIP3 OH2 2512 5.594 9.719 12.223 -0.6475 -0.3149 0.6303 10538TIP3 H1 2513 5.633 9.783 12.282 -1.3813 -1.0501 1.9532 10538TIP3 H2 2514 5.517 9.686 12.269 -0.3941 -2.0298 -0.0581 10539TIP3 OH2 2515 10.897 9.603 11.177 0.0486 -0.2549 -0.5080 10539TIP3 H1 2516 10.968 9.646 11.129 -0.0547 -0.2521 -0.6622 10539TIP3 H2 2517 10.818 9.632 11.132 0.0571 -2.2390 -1.9725 10540TIP3 OH2 2518 8.581 1.264 13.896 0.2835 -0.4446 0.5979 10540TIP3 H1 2519 8.490 1.293 13.886 0.3042 0.0768 1.7534 10540TIP3 H2 2520 8.582 1.216 13.979 0.8481 -1.3926 0.0623 10541TIP3 OH2 2521 9.718 1.172 3.167 -0.1595 1.1810 -0.3097 10541TIP3 H1 2522 9.809 1.160 3.192 -0.7143 0.8971 1.7249 10541TIP3 H2 2523 9.718 1.162 3.072 1.7745 0.2573 -0.2596 10542TIP3 OH2 2524 4.034 11.215 3.311 0.1500 0.2541 0.1911 10542TIP3 H1 2525 3.964 11.274 3.283 0.0680 1.5109 2.7853 10542TIP3 H2 2526 4.112 11.269 3.312 0.8511 -0.6952 -0.9819 10543TIP3 OH2 2527 12.081 7.711 11.870 -0.4218 -0.0649 -0.1982 10543TIP3 H1 2528 12.106 7.803 11.875 -1.4566 0.3650 -1.8897 10543TIP3 H2 2529 11.985 7.712 11.879 -0.3454 -1.0809 0.7845 10544TIP3 OH2 2530 10.500 6.035 12.621 0.1229 0.0149 0.1958 10544TIP3 H1 2531 10.505 5.943 12.595 -0.9076 -0.0182 0.0699 10544TIP3 H2 2532 10.448 6.076 12.552 2.0082 1.0628 -0.6792 10545TIP3 OH2 2533 7.861 1.392 2.374 0.2117 -0.3397 0.3855 10545TIP3 H1 2534 7.838 1.444 2.296 -0.0271 0.6272 1.0774 10545TIP3 H2 2535 7.891 1.457 2.437 -0.6489 -0.9768 1.4904 10546TIP3 OH2 2536 11.593 9.769 11.271 -1.0482 -0.0824 -0.1417 10546TIP3 H1 2537 11.546 9.798 11.192 0.0089 0.7581 -0.4834 10546TIP3 H2 2538 11.674 9.731 11.237 -0.7602 -0.0618 0.5249 10547TIP3 OH2 2539 1.889 9.509 13.967 0.6416 0.2500 0.4602 10547TIP3 H1 2540 1.817 9.525 14.028 -0.7330 -1.9032 -0.4705 10547TIP3 H2 2541 1.875 9.573 13.897 0.0207 0.3046 0.6238 10548TIP3 OH2 2542 3.798 6.207 14.859 0.4506 -0.6211 0.3568 10548TIP3 H1 2543 3.848 6.126 14.870 -2.4757 -2.8382 -1.3050 10548TIP3 H2 2544 3.706 6.179 14.860 -0.7147 2.7254 -0.1997 10549TIP3 OH2 2545 0.521 5.746 11.575 -0.2710 0.0570 -0.0751 10549TIP3 H1 2546 0.542 5.654 11.558 -2.5872 -0.7025 0.7504 10549TIP3 H2 2547 0.537 5.790 11.492 -0.6142 -1.4064 -0.9537 10550TIP3 OH2 2548 10.641 7.405 11.463 -0.0543 0.8389 -0.3409 10550TIP3 H1 2549 10.700 7.385 11.390 0.3159 0.0347 0.1597 10550TIP3 H2 2550 10.584 7.329 11.469 0.6333 0.3795 0.8831 10551TIP3 OH2 2551 10.218 11.576 2.338 0.4898 0.7134 0.4066 10551TIP3 H1 2552 10.135 11.615 2.364 -0.2228 -0.5426 0.0991 10551TIP3 H2 2553 10.272 11.580 2.417 -0.7643 -0.7649 1.3969 10552TIP3 OH2 2554 3.320 2.528 1.862 0.2822 0.0460 0.0420 10552TIP3 H1 2555 3.352 2.440 1.842 -1.9758 -1.1145 1.1389 10552TIP3 H2 2556 3.319 2.573 1.778 1.4868 -0.9672 -0.5482 10553TIP3 OH2 2557 8.145 0.059 1.275 0.5435 -0.0493 -0.2591 10553TIP3 H1 2558 8.169 0.025 1.361 -0.0077 -0.1421 -0.1358 10553TIP3 H2 2559 8.119 12.105 1.225 -1.5332 0.2297 0.2895 10554TIP3 OH2 2560 11.243 8.637 4.426 0.3652 -0.2145 0.0244 10554TIP3 H1 2561 11.241 8.649 4.331 -0.5455 0.4038 0.1025 10554TIP3 H2 2562 11.323 8.681 4.455 -0.5558 1.7414 -0.2227 10555TIP3 OH2 2563 3.720 1.933 4.336 -0.4712 0.0376 0.2382 10555TIP3 H1 2564 3.714 1.877 4.259 1.0001 -1.6122 1.2537 10555TIP3 H2 2565 3.631 1.967 4.347 -0.3471 1.8645 -3.2031 10556TIP3 OH2 2566 9.973 5.473 2.427 0.1256 0.5169 -0.4190 10556TIP3 H1 2567 10.029 5.442 2.357 -0.3606 -1.1366 -0.1316 10556TIP3 H2 2568 9.893 5.421 2.418 -0.8024 1.8231 0.0332 10557TIP3 OH2 2569 3.435 3.272 4.952 0.3232 -0.2599 0.2548 10557TIP3 H1 2570 3.350 3.263 4.995 -0.0317 2.2244 0.2441 10557TIP3 H2 2571 3.496 3.290 5.023 0.4264 0.1448 0.0652 10558TIP3 OH2 2572 11.592 9.288 10.449 -0.6430 0.0294 0.3442 10558TIP3 H1 2573 11.597 9.223 10.380 -2.5388 0.2099 -0.0048 10558TIP3 H2 2574 11.507 9.273 10.491 -1.0684 2.1520 0.3502 10559TIP3 OH2 2575 7.928 10.891 2.939 -0.1336 -0.0896 0.0216 10559TIP3 H1 2576 7.962 10.981 2.948 -0.4506 -0.0764 1.1215 10559TIP3 H2 2577 7.836 10.903 2.916 -0.5197 -0.1234 1.5014 10560TIP3 OH2 2578 10.110 7.018 14.122 0.2170 0.0981 0.0484 10560TIP3 H1 2579 10.106 6.923 14.124 -0.4259 0.0244 -2.3328 10560TIP3 H2 2580 10.204 7.038 14.124 0.3382 -0.5021 1.6517 10561TIP3 OH2 2581 1.699 3.008 2.807 0.1400 0.0341 0.0548 10561TIP3 H1 2582 1.613 3.021 2.848 -0.4235 -2.0872 -0.3269 10561TIP3 H2 2583 1.684 3.024 2.714 0.1276 -0.3685 -0.0164 10562TIP3 OH2 2584 9.091 9.191 9.977 -0.2489 -0.2142 -0.3891 10562TIP3 H1 2585 9.144 9.111 9.978 -0.0308 -0.0823 1.0470 10562TIP3 H2 2586 9.052 9.193 9.890 -2.1423 -3.1253 0.2431 10563TIP3 OH2 2587 10.931 8.757 12.551 0.3729 0.3908 0.0945 10563TIP3 H1 2588 10.894 8.670 12.559 1.1902 0.0918 0.7623 10563TIP3 H2 2589 10.965 8.777 12.638 0.4319 1.2658 -0.1210 10564TIP3 OH2 2590 11.550 8.722 1.836 -0.2885 -0.2559 -0.0602 10564TIP3 H1 2591 11.565 8.648 1.776 0.1161 0.0223 -0.3074 10564TIP3 H2 2592 11.459 8.747 1.821 -0.0383 0.1589 -0.9625 10565TIP3 OH2 2593 5.722 3.705 15.142 0.6791 0.5393 0.2193 10565TIP3 H1 2594 5.785 3.652 15.189 -0.8217 -1.0710 0.5015 10565TIP3 H2 2595 5.645 3.708 15.199 -0.5983 -0.1185 -1.3918 10566TIP3 OH2 2596 6.408 2.334 9.251 -0.2227 -0.3661 -0.0860 10566TIP3 H1 2597 6.495 2.295 9.236 0.1432 0.4834 -0.2411 10566TIP3 H2 2598 6.372 2.345 9.163 -0.5799 -0.8986 -0.0128 10567TIP3 OH2 2599 3.434 10.188 11.060 -0.4183 0.1383 0.4640 10567TIP3 H1 2600 3.517 10.232 11.041 -0.3811 0.0845 0.5008 10567TIP3 H2 2601 3.423 10.197 11.154 -1.1441 1.3537 0.2877 10568TIP3 OH2 2602 3.952 10.469 3.569 0.5124 1.0172 0.0468 10568TIP3 H1 2603 3.922 10.378 3.569 0.9138 0.8761 0.7825 10568TIP3 H2 2604 3.875 10.520 3.540 0.1983 0.4737 -0.0847 10569TIP3 OH2 2605 10.416 2.774 0.878 0.3801 0.1241 0.3512 10569TIP3 H1 2606 10.511 2.773 0.867 0.3483 -1.4549 -0.0951 10569TIP3 H2 2607 10.382 2.789 0.789 0.2168 0.2296 0.4326 10570TIP3 OH2 2608 7.297 6.229 14.350 0.2568 -0.4051 -0.3597 10570TIP3 H1 2609 7.231 6.295 14.330 0.1625 0.1441 1.5672 10570TIP3 H2 2610 7.280 6.205 14.441 1.9383 -1.1748 -0.2131 10571TIP3 OH2 2611 2.318 11.992 11.352 0.0115 -0.2661 0.1333 10571TIP3 H1 2612 2.257 11.989 11.426 0.5504 1.0319 0.6602 10571TIP3 H2 2613 2.385 11.927 11.373 -1.7478 -2.5996 -1.0269 10572TIP3 OH2 2614 5.473 10.857 3.296 -0.1612 -0.3511 -0.2551 10572TIP3 H1 2615 5.492 10.788 3.233 -0.8120 -3.3398 2.5100 10572TIP3 H2 2616 5.557 10.875 3.338 -0.2021 -0.2931 -0.1973 10573TIP3 OH2 2617 11.253 3.338 6.082 0.2362 -0.6831 -0.1912 10573TIP3 H1 2618 11.311 3.266 6.108 2.6442 1.2876 0.3153 10573TIP3 H2 2619 11.219 3.373 6.164 0.1252 -0.4465 -0.3372 10574TIP3 OH2 2620 8.665 0.651 4.052 -0.0800 -0.4056 0.1619 10574TIP3 H1 2621 8.741 0.672 4.107 -0.2348 0.7004 -0.0422 10574TIP3 H2 2622 8.679 0.700 3.971 -1.3649 0.3828 0.3956 10575TIP3 OH2 2623 8.810 11.671 0.572 -0.1778 0.4913 -0.5088 10575TIP3 H1 2624 8.890 11.687 0.522 0.4329 2.5434 1.0225 10575TIP3 H2 2625 8.826 11.710 0.658 -2.7212 0.7208 -0.0518 10576TIP3 OH2 2626 6.269 0.906 8.705 0.1384 0.0946 0.0144 10576TIP3 H1 2627 6.244 0.877 8.618 -0.5497 -0.0942 0.2653 10576TIP3 H2 2628 6.328 0.838 8.738 0.1232 -0.0084 -0.1740 10577TIP3 OH2 2629 1.744 8.053 2.443 -0.0494 0.1791 -0.0784 10577TIP3 H1 2630 1.737 8.107 2.522 -1.0571 0.1099 -0.1141 10577TIP3 H2 2631 1.738 7.963 2.475 2.0046 0.0194 0.0264 10578TIP3 OH2 2632 8.314 3.781 2.819 -0.3846 -0.1333 -0.0932 10578TIP3 H1 2633 8.324 3.782 2.723 -0.9545 -1.6895 -0.1854 10578TIP3 H2 2634 8.221 3.797 2.833 -0.4015 -0.4902 0.1859 10579TIP3 OH2 2635 10.445 5.119 15.290 0.6368 0.0351 -0.0397 10579TIP3 H1 2636 10.388 5.045 15.269 1.2473 0.3596 -3.5322 10579TIP3 H2 2637 10.423 5.186 15.225 2.0866 1.8250 1.1966 10580TIP3 OH2 2638 7.672 8.038 11.359 -0.1003 0.4046 0.3981 10580TIP3 H1 2639 7.673 7.984 11.280 1.1063 -0.4096 0.9288 10580TIP3 H2 2640 7.617 8.113 11.337 -1.3803 -0.7647 -0.5633 10581TIP3 OH2 2641 2.551 10.401 2.675 -0.1859 -0.2581 -0.0162 10581TIP3 H1 2642 2.571 10.482 2.628 2.2187 -0.9344 -0.2893 10581TIP3 H2 2643 2.464 10.376 2.644 -0.8837 2.0606 -0.1062 10582TIP3 OH2 2644 7.645 5.135 15.285 -0.5420 0.0534 -0.1496 10582TIP3 H1 2645 7.625 5.189 15.209 -0.4110 -0.6794 -0.7205 10582TIP3 H2 2646 7.591 5.057 15.274 -1.1847 0.3151 0.9773 10583TIP3 OH2 2647 5.161 0.812 14.050 0.0154 -0.0457 -0.2723 10583TIP3 H1 2648 5.161 0.796 13.955 0.2193 2.3798 -0.7443 10583TIP3 H2 2649 5.200 0.733 14.087 2.8300 0.1355 -2.4788 10584TIP3 OH2 2650 4.398 2.409 0.502 0.3736 0.0601 0.7251 10584TIP3 H1 2651 4.426 2.387 0.413 -3.5798 -0.7162 -0.5223 10584TIP3 H2 2652 4.471 2.460 0.538 2.0229 0.7090 -3.0361 10585TIP3 OH2 2653 6.893 1.743 10.390 0.4242 0.1836 0.6662 10585TIP3 H1 2654 6.870 1.674 10.328 1.6227 0.1749 0.2155 10585TIP3 H2 2655 6.901 1.822 10.337 -1.1468 0.7493 1.2065 10586TIP3 OH2 2656 8.351 11.973 10.604 -0.0496 0.6341 0.3014 10586TIP3 H1 2657 8.446 11.978 10.599 0.1038 2.4442 3.0218 10586TIP3 H2 2658 8.322 12.064 10.603 -1.8059 0.1009 -0.8566 10587TIP3 OH2 2659 0.530 8.821 5.426 0.0108 0.1878 -0.3342 10587TIP3 H1 2660 0.605 8.805 5.484 0.4179 0.1623 -0.8599 10587TIP3 H2 2661 0.517 8.738 5.380 -0.9624 -0.1176 0.4446 10588TIP3 OH2 2662 3.463 11.439 1.477 -0.0425 -0.1083 -0.0917 10588TIP3 H1 2663 3.423 11.391 1.549 -0.5880 -1.2297 -1.1174 10588TIP3 H2 2664 3.440 11.390 1.399 0.9907 0.7819 -0.9967 10589TIP3 OH2 2665 5.146 1.549 12.425 -0.1754 0.0138 -0.2260 10589TIP3 H1 2666 5.103 1.634 12.425 0.7903 0.5678 2.0301 10589TIP3 H2 2667 5.086 1.492 12.474 0.0738 -0.1111 -0.0673 10590TIP3 OH2 2668 2.993 2.428 0.889 -0.0237 0.0115 -0.0822 10590TIP3 H1 2669 3.039 2.500 0.845 -0.3654 0.3887 0.1738 10590TIP3 H2 2670 2.997 2.356 0.826 1.5532 -0.2020 0.2231 10591TIP3 OH2 2671 7.509 11.694 11.363 -0.0007 -0.3503 0.7020 10591TIP3 H1 2672 7.570 11.670 11.294 -0.3023 -0.2728 0.4022 10591TIP3 H2 2673 7.483 11.612 11.403 1.6354 -0.2711 2.0017 10592TIP3 OH2 2674 2.917 4.310 10.870 -0.2186 -0.0934 -0.7174 10592TIP3 H1 2675 2.952 4.398 10.877 0.2449 -0.1583 -2.0144 10592TIP3 H2 2676 2.893 4.300 10.777 -0.6792 -1.1693 -0.5058 10593TIP3 OH2 2677 10.218 2.512 1.414 0.2066 0.1333 0.2362 10593TIP3 H1 2678 10.276 2.480 1.346 0.7099 1.4705 -0.0048 10593TIP3 H2 2679 10.271 2.576 1.463 0.0396 -1.1605 2.2317 10594TIP3 OH2 2680 3.672 7.485 13.086 -0.5087 0.2067 0.1884 10594TIP3 H1 2681 3.609 7.451 13.149 -1.1319 0.3268 -0.3469 10594TIP3 H2 2682 3.736 7.533 13.138 -0.1333 -0.9930 0.8648 10595TIP3 OH2 2683 2.051 8.337 2.129 0.1090 -0.4760 -0.4848 10595TIP3 H1 2684 2.135 8.376 2.102 1.1745 -1.4069 1.2912 10595TIP3 H2 2685 2.073 8.247 2.152 -1.1504 -0.4111 1.1324 10596TIP3 OH2 2686 10.078 4.940 5.659 0.4885 -0.8218 -0.0185 10596TIP3 H1 2687 10.068 5.034 5.672 3.3368 -0.3251 -0.6148 10596TIP3 H2 2688 10.052 4.901 5.742 0.0670 0.5727 0.5346 10597TIP3 OH2 2689 5.338 5.672 14.636 -0.8467 0.1879 0.2678 10597TIP3 H1 2690 5.397 5.736 14.677 -1.4372 0.1457 1.1985 10597TIP3 H2 2691 5.251 5.697 14.665 -0.9627 -2.0892 2.1451 10598TIP3 OH2 2692 5.762 10.344 10.465 -0.5005 -0.4830 -0.0525 10598TIP3 H1 2693 5.726 10.298 10.390 -0.9748 0.4775 -0.4375 10598TIP3 H2 2694 5.762 10.436 10.439 -0.9999 -0.0853 1.2577 10599TIP3 OH2 2695 1.801 9.001 2.767 0.2185 -0.2451 0.2283 10599TIP3 H1 2696 1.759 8.914 2.772 -0.4371 0.1196 1.4124 10599TIP3 H2 2697 1.802 9.032 2.857 1.6337 0.4481 -0.0107 10600TIP3 OH2 2698 7.200 10.639 1.164 0.0018 0.8390 -0.3113 10600TIP3 H1 2699 7.276 10.693 1.184 -0.6919 2.1587 -1.0746 10600TIP3 H2 2700 7.208 10.619 1.071 1.1372 -1.8960 0.2758 10601TIP3 OH2 2701 6.322 10.490 2.237 -0.1990 -0.5041 0.6902 10601TIP3 H1 2702 6.374 10.570 2.240 -2.5564 1.1457 1.0875 10601TIP3 H2 2703 6.382 10.423 2.206 1.4693 1.7759 -1.4248 10602TIP3 OH2 2704 6.046 5.218 10.893 0.2139 0.6984 -0.1186 10602TIP3 H1 2705 6.086 5.217 10.806 -1.5743 0.5922 -0.9733 10602TIP3 H2 2706 5.987 5.293 10.891 -0.5359 0.1433 0.6661 10603TIP3 OH2 2707 3.712 8.477 2.161 -0.8003 0.6658 -0.3908 10603TIP3 H1 2708 3.740 8.551 2.215 0.6172 0.6873 -1.1105 10603TIP3 H2 2709 3.791 8.425 2.149 -1.6495 -0.6641 -0.3869 10604TIP3 OH2 2710 2.157 6.894 1.336 0.1332 0.4316 0.4445 10604TIP3 H1 2711 2.152 6.975 1.386 -0.5958 0.1582 0.8417 10604TIP3 H2 2712 2.154 6.922 1.244 -0.2127 0.8473 0.5795 10605TIP3 OH2 2713 6.909 6.896 11.639 0.2326 -0.4128 -0.8949 10605TIP3 H1 2714 6.948 6.853 11.716 -2.3680 -0.9965 0.2019 10605TIP3 H2 2715 6.916 6.830 11.570 0.9305 -0.5976 -0.6625 10606TIP3 OH2 2716 10.311 3.223 6.158 0.0936 -0.6944 -0.3121 10606TIP3 H1 2717 10.385 3.177 6.197 0.7095 -0.7480 -1.4978 10606TIP3 H2 2718 10.235 3.190 6.205 0.8535 -0.1844 1.3555 10607TIP3 OH2 2719 11.553 5.295 3.321 -0.0350 -0.2621 0.1051 10607TIP3 H1 2720 11.644 5.309 3.349 -0.4421 2.4772 0.3330 10607TIP3 H2 2721 11.516 5.383 3.315 -2.4845 -1.2632 -0.7285 10608TIP3 OH2 2722 9.662 11.218 13.408 -0.4098 -0.0669 -0.5755 10608TIP3 H1 2723 9.568 11.236 13.413 -0.8100 -1.5757 -1.9819 10608TIP3 H2 2724 9.671 11.130 13.444 0.7597 0.7350 1.2445 10609TIP3 OH2 2725 4.839 4.711 12.786 0.2220 -0.0131 0.1144 10609TIP3 H1 2726 4.919 4.672 12.751 0.6052 -0.1589 1.1339 10609TIP3 H2 2727 4.769 4.657 12.751 0.4177 1.0047 -2.0436 10610TIP3 OH2 2728 6.131 11.077 8.604 0.5046 -0.0461 0.1858 10610TIP3 H1 2729 6.194 11.148 8.593 -0.4832 1.0890 1.5321 10610TIP3 H2 2730 6.045 11.117 8.588 0.0147 -1.3252 -0.6131 10611TIP3 OH2 2731 9.789 6.595 10.948 -0.3126 0.2151 0.3410 10611TIP3 H1 2732 9.761 6.669 10.894 0.5320 0.4492 0.2069 10611TIP3 H2 2733 9.708 6.552 10.974 -0.7697 0.6450 -0.3492 10612TIP3 OH2 2734 1.941 2.872 12.360 -0.5242 0.3499 -0.1614 10612TIP3 H1 2735 1.898 2.850 12.277 -0.7180 -0.1294 0.0596 10612TIP3 H2 2736 1.870 2.871 12.424 -0.6432 2.1931 -0.2217 10613TIP3 OH2 2737 0.750 8.084 4.206 0.1265 0.2718 0.6650 10613TIP3 H1 2738 0.760 7.989 4.196 0.4639 0.4424 -0.8958 10613TIP3 H2 2739 0.668 8.095 4.255 -0.5994 -0.8088 -0.2544 10614TIP3 OH2 2740 0.724 9.743 13.321 -0.4894 -0.3589 -0.4531 10614TIP3 H1 2741 0.788 9.778 13.259 -0.5100 -0.6698 -0.6525 10614TIP3 H2 2742 0.673 9.819 13.349 0.8886 0.1382 0.8015 10615TIP3 OH2 2743 9.987 9.574 0.323 -1.2643 0.2340 0.0915 10615TIP3 H1 2744 9.941 9.493 0.301 1.8150 -1.4129 -0.8078 10615TIP3 H2 2745 10.028 9.601 0.241 0.2673 0.9732 1.0575 10616TIP3 OH2 2746 10.884 10.120 13.586 -0.0629 -0.0641 -0.9741 10616TIP3 H1 2747 10.972 10.122 13.624 0.2269 -1.4204 -1.5268 10616TIP3 H2 2748 10.837 10.188 13.634 0.9393 -0.1415 0.1992 10617TIP3 OH2 2749 0.249 1.037 4.204 -0.2260 0.6619 -0.1734 10617TIP3 H1 2750 0.303 0.960 4.222 -0.8860 -0.3178 -2.1098 10617TIP3 H2 2751 0.281 1.069 4.119 -1.5857 1.0242 -0.5769 10618TIP3 OH2 2752 5.299 11.165 12.847 -0.0512 0.1881 0.0233 10618TIP3 H1 2753 5.351 11.245 12.848 0.4671 -0.0782 3.0096 10618TIP3 H2 2754 5.232 11.181 12.781 -0.4397 3.4452 1.0406 10619TIP3 OH2 2755 11.840 2.773 5.999 -0.0254 0.3598 0.5997 10619TIP3 H1 2756 11.933 2.762 5.982 -0.5220 -1.6250 -1.3089 10619TIP3 H2 2757 11.827 2.741 6.088 1.1094 0.7633 0.9184 10620TIP3 OH2 2758 11.815 2.671 1.045 0.4478 -0.4730 0.6519 10620TIP3 H1 2759 11.821 2.685 0.950 0.1222 -0.6284 0.6062 10620TIP3 H2 2760 11.874 2.736 1.082 0.4105 -0.2626 0.3513 10621TIP3 OH2 2761 1.136 0.130 2.860 -0.0308 0.1724 0.2998 10621TIP3 H1 2762 1.164 0.039 2.855 2.8193 0.9445 -0.1038 10621TIP3 H2 2763 1.111 0.152 2.770 -3.8266 -0.9189 0.9033 10622TIP3 OH2 2764 0.529 9.936 1.602 -0.8113 0.0594 -0.2022 10622TIP3 H1 2765 0.504 10.014 1.651 -1.2565 -0.9688 1.2742 10622TIP3 H2 2766 0.598 9.966 1.544 -2.3175 1.9803 -1.1201 10623TIP3 OH2 2767 3.727 7.639 3.362 -0.7034 0.0577 0.3531 10623TIP3 H1 2768 3.662 7.635 3.292 -1.7243 0.1329 1.2771 10623TIP3 H2 2769 3.800 7.585 3.331 -1.1555 0.0641 -0.7435 10624TIP3 OH2 2770 6.725 5.634 5.380 -0.5510 -0.1286 0.0679 10624TIP3 H1 2771 6.741 5.727 5.369 -0.7950 0.0007 0.7372 10624TIP3 H2 2772 6.786 5.607 5.450 -0.3331 -0.5135 -0.2655 10625TIP3 OH2 2773 7.618 10.345 12.803 0.4120 0.1618 -0.7091 10625TIP3 H1 2774 7.607 10.338 12.708 2.1870 -2.5853 -0.8389 10625TIP3 H2 2775 7.578 10.265 12.838 0.6777 0.6327 0.7506 10626TIP3 OH2 2776 10.453 7.260 11.825 0.7093 0.0807 -0.9388 10626TIP3 H1 2777 10.387 7.263 11.756 -0.4469 -0.1374 0.1386 10626TIP3 H2 2778 10.404 7.249 11.906 2.0272 0.5156 -0.0418 10627TIP3 OH2 2779 1.963 1.257 13.875 -0.5620 0.4969 -0.3143 10627TIP3 H1 2780 2.042 1.308 13.856 0.2001 0.7620 2.9600 10627TIP3 H2 2781 1.896 1.322 13.892 -0.0739 0.4588 2.0123 10628TIP3 OH2 2782 10.622 6.460 14.361 0.1501 -0.1474 -0.0904 10628TIP3 H1 2783 10.585 6.375 14.338 1.0398 -0.8497 0.9750 10628TIP3 H2 2784 10.631 6.506 14.277 -0.5304 -1.0049 -0.6546 10629TIP3 OH2 2785 11.400 9.922 3.298 0.6640 0.1663 0.3211 10629TIP3 H1 2786 11.430 9.843 3.254 0.1098 0.4660 -0.6218 10629TIP3 H2 2787 11.458 9.991 3.267 1.1965 0.1210 1.2056 10630TIP3 OH2 2788 3.150 3.658 10.801 -0.1594 0.2070 0.3358 10630TIP3 H1 2789 3.126 3.637 10.711 1.8499 1.0728 -0.4725 10630TIP3 H2 2790 3.240 3.628 10.809 -0.6087 -0.7538 2.4151 10631TIP3 OH2 2791 11.247 8.793 3.267 -0.0071 0.1709 0.2592 10631TIP3 H1 2792 11.306 8.724 3.237 -0.4694 0.2736 -0.9194 10631TIP3 H2 2793 11.167 8.747 3.295 0.7477 -0.0162 2.3271 10632TIP3 OH2 2794 5.049 7.890 0.558 -0.0565 -0.4398 -0.1625 10632TIP3 H1 2795 4.963 7.920 0.587 -0.0686 -0.2950 -0.3481 10632TIP3 H2 2796 5.034 7.854 0.470 0.1477 -0.0282 -0.3653 10633TIP3 OH2 2797 5.086 4.561 13.002 -0.5735 -0.2442 0.5687 10633TIP3 H1 2798 5.101 4.587 13.093 -0.2356 2.8858 -0.2558 10633TIP3 H2 2799 5.148 4.490 12.987 0.5659 0.3004 2.3163 10634TIP3 OH2 2800 4.011 9.696 2.704 -0.3346 -1.0509 -0.2838 10634TIP3 H1 2801 4.080 9.634 2.727 0.9181 0.4188 0.0999 10634TIP3 H2 2802 4.016 9.764 2.771 2.0819 2.3406 -3.4606 10635TIP3 OH2 2803 1.641 2.870 15.360 -0.2958 -0.1983 0.1490 10635TIP3 H1 2804 1.588 2.864 15.281 -0.2756 0.1609 0.1086 10635TIP3 H2 2805 1.723 2.825 15.338 -0.1172 0.2785 -0.1779 10636TIP3 OH2 2806 6.456 2.009 11.201 -0.0159 -0.8657 -0.0703 10636TIP3 H1 2807 6.500 2.081 11.155 -2.0968 0.6568 0.2019 10636TIP3 H2 2808 6.406 1.964 11.133 -1.5280 0.1750 0.3114 10637TIP3 OH2 2809 8.292 3.852 4.607 0.4212 0.3375 -0.3066 10637TIP3 H1 2810 8.356 3.861 4.537 1.1659 1.3509 0.4605 10637TIP3 H2 2811 8.268 3.760 4.607 2.4384 -0.2392 -0.1666 10638TIP3 OH2 2812 6.288 9.714 12.431 -0.0056 -0.0596 0.1116 10638TIP3 H1 2813 6.226 9.783 12.456 -2.8638 -3.2722 3.0177 10638TIP3 H2 2814 6.260 9.688 12.343 -3.3237 -1.6850 1.4926 10639TIP3 OH2 2815 8.534 3.051 4.965 -0.1101 -0.2416 0.4961 10639TIP3 H1 2816 8.574 3.111 5.029 -0.4316 0.8929 -0.3482 10639TIP3 H2 2817 8.546 2.964 5.004 1.4073 0.2411 1.2119 10640TIP3 OH2 2818 7.036 8.795 9.146 0.6844 -0.3407 -0.9573 10640TIP3 H1 2819 7.090 8.869 9.118 1.4742 -0.3072 0.5802 10640TIP3 H2 2820 7.099 8.726 9.167 -0.0070 -1.1701 -1.5323 10641TIP3 OH2 2821 4.132 2.921 9.605 0.0179 -0.2606 0.0285 10641TIP3 H1 2822 4.221 2.956 9.600 0.2106 -0.2356 2.5944 10641TIP3 H2 2823 4.087 2.977 9.668 -0.9100 -2.0518 1.0339 10642TIP3 OH2 2824 0.702 11.625 0.480 -0.1718 -0.2888 0.0638 10642TIP3 H1 2825 0.662 11.706 0.448 -3.6158 -1.0801 1.8388 10642TIP3 H2 2826 0.697 11.564 0.407 -1.1951 0.0043 -0.1224 10643TIP3 OH2 2827 6.886 7.147 11.518 0.1679 -0.0257 -0.5297 10643TIP3 H1 2828 6.878 7.191 11.603 -0.1143 1.6044 -1.3817 10643TIP3 H2 2829 6.902 7.055 11.541 0.4991 0.4461 1.2893 10644TIP3 OH2 2830 1.030 0.140 2.220 -0.6766 -0.2771 -0.2805 10644TIP3 H1 2831 1.121 0.152 2.249 0.5040 0.1060 -3.7125 10644TIP3 H2 2832 0.978 0.176 2.292 1.8573 0.0525 1.5649 10645TIP3 OH2 2833 7.495 3.895 2.443 0.2183 0.0648 0.4480 10645TIP3 H1 2834 7.441 3.963 2.402 -0.8528 0.6729 2.6943 10645TIP3 H2 2835 7.576 3.940 2.465 0.0882 0.2321 0.5949 10646TIP3 OH2 2836 6.396 9.616 13.114 -0.0114 -0.1448 0.3626 10646TIP3 H1 2837 6.407 9.708 13.088 -1.0708 0.5019 2.0084 10646TIP3 H2 2838 6.388 9.568 13.032 -1.5099 1.5201 -0.5280 10647TIP3 OH2 2839 6.523 2.732 9.866 -0.6849 0.4186 -0.1556 10647TIP3 H1 2840 6.456 2.762 9.928 -0.0441 0.6358 0.4410 10647TIP3 H2 2841 6.585 2.682 9.919 -0.6986 -0.3147 -0.8120 10648TIP3 OH2 2842 7.658 2.754 12.334 -0.3243 -0.3898 -0.0447 10648TIP3 H1 2843 7.628 2.774 12.422 1.7129 -2.7621 1.3129 10648TIP3 H2 2844 7.710 2.674 12.343 0.1549 -0.6283 -3.3762 10649TIP3 OH2 2845 6.833 8.402 15.372 0.4973 0.3948 -0.3303 10649TIP3 H1 2846 6.742 8.423 15.394 0.6810 0.0770 0.8283 10649TIP3 H2 2847 6.855 8.464 15.302 -0.9005 -0.1849 -1.3444 10650TIP3 OH2 2848 1.297 11.400 11.870 -0.0024 -0.6057 0.0419 10650TIP3 H1 2849 1.285 11.405 11.965 0.7633 1.6211 0.0848 10650TIP3 H2 2850 1.351 11.476 11.849 -2.0507 0.3081 -2.4600 10651TIP3 OH2 2851 10.366 0.202 0.901 0.2032 0.6124 -0.0297 10651TIP3 H1 2852 10.328 0.124 0.861 -0.1702 0.4819 0.5647 10651TIP3 H2 2853 10.445 0.171 0.945 0.1304 0.5963 0.0885 10652TIP3 OH2 2854 3.759 0.865 0.767 0.0342 -0.4573 0.1326 10652TIP3 H1 2855 3.755 0.841 0.860 0.5528 0.4717 0.4084 10652TIP3 H2 2856 3.818 0.800 0.729 0.5069 -0.3290 0.6296 10653TIP3 OH2 2857 11.885 1.036 14.943 -0.2477 -0.0374 0.0507 10653TIP3 H1 2858 11.908 1.115 14.894 0.4273 -0.6862 -0.7243 10653TIP3 H2 2859 11.948 1.032 15.015 -1.8137 1.4088 1.5731 10654TIP3 OH2 2860 0.713 3.735 14.735 0.0302 0.1416 0.2400 10654TIP3 H1 2861 0.629 3.781 14.742 -0.0514 -0.2015 1.7247 10654TIP3 H2 2862 0.764 3.789 14.674 -1.3044 0.2712 -0.8338 10655TIP3 OH2 2863 9.869 9.037 1.096 0.0362 -0.0002 0.0364 10655TIP3 H1 2864 9.797 8.978 1.073 0.4846 0.7816 -4.1456 10655TIP3 H2 2865 9.835 9.125 1.079 0.7538 0.7293 2.0441 10656TIP3 OH2 2866 1.821 3.291 0.151 -0.5909 0.1547 -0.1758 10656TIP3 H1 2867 1.898 3.276 0.096 -1.4479 2.3654 -2.1318 10656TIP3 H2 2868 1.805 3.385 0.145 -1.0614 0.4652 3.5683 10657TIP3 OH2 2869 2.717 0.684 2.224 -0.3405 -0.1396 -0.3691 10657TIP3 H1 2870 2.749 0.706 2.312 -0.9534 0.7187 -0.3506 10657TIP3 H2 2871 2.674 0.599 2.235 0.2707 -0.4052 -0.0064 10658TIP3 OH2 2872 8.096 3.776 11.811 -0.3275 0.0585 -0.3548 10658TIP3 H1 2873 8.091 3.748 11.902 -0.6797 -3.2886 -1.2667 10658TIP3 H2 2874 8.004 3.781 11.782 -0.1914 0.0596 -0.8034 10659TIP3 OH2 2875 10.582 8.482 11.727 0.1217 0.1791 0.4768 10659TIP3 H1 2876 10.652 8.464 11.790 -0.4317 0.6474 1.2374 10659TIP3 H2 2877 10.574 8.577 11.727 0.4660 0.2299 -0.7083 10660TIP3 OH2 2878 1.354 9.819 2.493 -0.6549 0.1598 0.2897 10660TIP3 H1 2879 1.383 9.910 2.487 2.2900 -0.6995 -0.3265 10660TIP3 H2 2880 1.270 9.817 2.448 -0.7950 2.5728 0.3497 10661TIP3 OH2 2881 2.724 11.333 5.220 -0.3285 -0.6749 -0.0154 10661TIP3 H1 2882 2.638 11.364 5.249 -0.6185 -1.4397 -0.0278 10661TIP3 H2 2883 2.715 11.238 5.217 -0.9850 -0.6514 -4.5708 10662TIP3 OH2 2884 3.170 2.683 15.389 0.5139 -0.2466 0.5132 10662TIP3 H1 2885 3.262 2.663 15.406 0.6369 0.3382 0.5338 10662TIP3 H2 2886 3.147 2.625 15.316 1.0677 0.0173 0.1161 10663TIP3 OH2 2887 3.920 1.238 12.994 0.1630 0.4354 -0.4314 10663TIP3 H1 2888 3.900 1.217 13.085 2.6466 1.7608 0.5200 10663TIP3 H2 2889 4.014 1.225 12.986 -0.0958 -0.4988 -3.1003 10664TIP3 OH2 2890 4.367 7.887 0.896 -0.4976 -0.1510 -0.0282 10664TIP3 H1 2891 4.427 7.961 0.907 0.8250 -0.3599 -4.0605 10664TIP3 H2 2892 4.409 7.815 0.943 -1.0661 1.1603 2.7070 10665TIP3 OH2 2893 11.325 9.127 1.948 -0.0253 -0.5344 0.5709 10665TIP3 H1 2894 11.389 9.086 1.891 -1.0308 -1.1533 -0.1615 10665TIP3 H2 2895 11.332 9.221 1.929 -1.5921 -0.8232 -2.0583 10666TIP3 OH2 2896 6.519 8.956 5.383 -0.5278 0.1982 0.4827 10666TIP3 H1 2897 6.474 8.917 5.458 -0.8294 0.1221 0.2614 10666TIP3 H2 2898 6.572 9.027 5.421 -0.9643 0.4004 0.7221 10667TIP3 OH2 2899 6.647 3.126 14.202 0.7080 -0.7712 0.2679 10667TIP3 H1 2900 6.725 3.149 14.252 0.7240 1.3994 -0.6228 10667TIP3 H2 2901 6.681 3.081 14.124 0.6635 -4.3894 2.1607 10668TIP3 OH2 2902 5.812 11.865 10.026 -0.2739 0.2763 0.1605 10668TIP3 H1 2903 5.792 11.865 9.933 -1.5859 1.7638 0.3973 10668TIP3 H2 2904 5.730 11.890 10.068 0.1146 -0.9786 1.7827 10669TIP3 OH2 2905 3.619 6.031 0.439 0.1612 0.5809 0.0160 10669TIP3 H1 2906 3.561 6.012 0.365 1.3779 1.4375 -1.2116 10669TIP3 H2 2907 3.600 6.122 0.461 0.4943 0.6288 0.1048 10670TIP3 OH2 2908 11.131 4.585 1.639 0.3619 0.8881 -0.2286 10670TIP3 H1 2909 11.062 4.573 1.704 -0.6227 0.1098 -1.3710 10670TIP3 H2 2910 11.100 4.538 1.562 2.3817 0.1139 -0.6473 10671TIP3 OH2 2911 6.481 6.738 10.934 -0.1150 0.0510 0.0773 10671TIP3 H1 2912 6.477 6.740 11.030 -1.8320 -1.4927 0.1000 10671TIP3 H2 2913 6.550 6.674 10.915 -1.2684 -1.3291 0.3601 10672TIP3 OH2 2914 10.351 10.299 5.929 -0.1505 0.5358 -0.0701 10672TIP3 H1 2915 10.288 10.236 5.896 0.3259 -0.9421 1.7005 10672TIP3 H2 2916 10.298 10.370 5.965 -1.0005 -1.3303 2.7139 10673TIP3 OH2 2917 5.091 2.554 4.450 -0.2417 0.0063 -0.3386 10673TIP3 H1 2918 5.019 2.525 4.395 0.2368 -1.0890 -0.4173 10673TIP3 H2 2919 5.070 2.645 4.472 -3.2330 -1.0960 2.1976 10674TIP3 OH2 2920 10.312 11.792 2.079 -0.4002 0.2885 0.5812 10674TIP3 H1 2921 10.344 11.765 1.993 0.9835 1.0000 0.8437 10674TIP3 H2 2922 10.322 11.715 2.134 0.7855 0.4425 0.6171 10675TIP3 OH2 2923 2.826 7.469 12.370 -0.2830 -0.3775 -0.6047 10675TIP3 H1 2924 2.888 7.450 12.441 1.7092 0.9886 -1.8713 10675TIP3 H2 2925 2.822 7.387 12.321 -1.4439 -1.2416 0.8531 10676TIP3 OH2 2926 11.462 8.977 9.897 -0.0774 -0.2148 0.7617 10676TIP3 H1 2927 11.390 8.920 9.873 -0.5355 0.3269 0.8368 10676TIP3 H2 2928 11.539 8.936 9.857 -0.3665 -0.9855 0.9851 10677TIP3 OH2 2929 11.265 11.648 3.602 0.4112 -0.1999 -0.2012 10677TIP3 H1 2930 11.312 11.683 3.678 -0.2892 0.4562 -0.0540 10677TIP3 H2 2931 11.190 11.602 3.640 0.8967 -1.1920 -0.4340 10678TIP3 OH2 2932 11.820 3.715 10.344 0.3142 -0.3409 0.4763 10678TIP3 H1 2933 11.763 3.643 10.318 1.1978 -0.4083 -1.4647 10678TIP3 H2 2934 11.888 3.718 10.276 1.2520 1.2540 1.4081 10679TIP3 OH2 2935 9.963 10.766 12.829 -0.2564 0.1266 -0.0121 10679TIP3 H1 2936 9.878 10.798 12.858 -0.2371 -0.2245 0.4272 10679TIP3 H2 2937 9.993 10.708 12.899 -0.3633 -0.9941 -0.8779 10680TIP3 OH2 2938 11.086 3.823 1.464 0.0750 -0.0180 -0.0816 10680TIP3 H1 2939 11.025 3.873 1.517 0.1195 -0.9366 0.8775 10680TIP3 H2 2940 11.141 3.889 1.422 -0.2724 0.7528 0.6454 10681TIP3 OH2 2941 5.183 3.451 3.239 0.1330 0.8481 -0.0123 10681TIP3 H1 2942 5.120 3.386 3.270 0.3160 -0.2543 -1.8126 10681TIP3 H2 2943 5.161 3.531 3.287 -2.1567 0.2905 -0.0301 10682TIP3 OH2 2944 2.068 2.222 12.437 0.2927 0.3007 0.6776 10682TIP3 H1 2945 2.049 2.237 12.345 -2.4271 0.4619 1.1763 10682TIP3 H2 2946 2.130 2.149 12.437 0.1791 0.1521 -1.2648 10683TIP3 OH2 2947 0.420 8.555 11.106 -1.2333 0.5925 0.0159 10683TIP3 H1 2948 0.339 8.603 11.125 -0.7789 0.9481 1.1354 10683TIP3 H2 2949 0.472 8.562 11.186 -0.5898 -0.6525 -0.2577 10684TIP3 OH2 2950 1.357 2.476 4.474 -0.0989 0.3172 -0.2884 10684TIP3 H1 2951 1.376 2.556 4.523 0.1231 -1.1942 2.2691 10684TIP3 H2 2952 1.272 2.492 4.434 1.4704 3.1043 -2.8568 10685TIP3 OH2 2953 1.602 11.137 15.337 -0.0580 0.2366 -0.4219 10685TIP3 H1 2954 1.552 11.057 15.354 -0.0907 -0.3242 -2.7952 10685TIP3 H2 2955 1.693 11.108 15.333 0.1146 0.6419 0.4277 10686TIP3 OH2 2956 2.235 11.348 5.829 -0.3583 0.4624 0.7211 10686TIP3 H1 2957 2.224 11.400 5.749 -1.7915 -1.6316 -0.5574 10686TIP3 H2 2958 2.152 11.357 5.875 0.1897 1.0406 1.6327 10687TIP3 OH2 2959 8.331 4.051 14.778 -0.3390 0.1663 -0.1691 10687TIP3 H1 2960 8.401 4.106 14.744 -1.3498 0.4387 -1.8838 10687TIP3 H2 2961 8.376 3.973 14.812 0.7920 0.2072 -1.4947 10688TIP3 OH2 2962 1.045 10.749 4.916 -0.0626 -0.4290 1.0024 10688TIP3 H1 2963 1.124 10.708 4.948 -0.8369 -2.3572 0.5638 10688TIP3 H2 2964 0.976 10.683 4.927 -0.8822 -0.2652 -2.0644 10689TIP3 OH2 2965 2.528 8.554 4.838 -0.0748 0.8622 -0.0133 10689TIP3 H1 2966 2.601 8.608 4.808 0.9902 -0.6616 -0.2241 10689TIP3 H2 2967 2.564 8.503 4.911 -1.2720 0.9386 0.6615 10690TIP3 OH2 2968 0.866 4.825 10.556 -0.6861 -0.2813 0.0815 10690TIP3 H1 2969 0.778 4.788 10.549 -0.1476 -1.4011 -1.2077 10690TIP3 H2 2970 0.917 4.756 10.599 0.1734 -0.8123 -1.7099 10691TIP3 OH2 2971 8.671 3.127 12.080 -0.2478 -0.0564 0.1149 10691TIP3 H1 2972 8.734 3.094 12.144 -0.3756 0.8995 0.7584 10691TIP3 H2 2973 8.586 3.112 12.120 -0.3627 -0.0891 -0.1405 10692TIP3 OH2 2974 6.573 1.070 11.121 0.0524 0.2628 -0.0911 10692TIP3 H1 2975 6.609 1.097 11.206 -0.3654 1.1009 -0.1682 10692TIP3 H2 2976 6.561 0.976 11.129 0.7950 0.2048 0.4875 10693TIP3 OH2 2977 2.113 2.543 3.637 -0.6462 0.1231 -0.0038 10693TIP3 H1 2978 2.142 2.523 3.548 0.2622 -1.4087 0.5987 10693TIP3 H2 2979 2.062 2.466 3.663 -0.9256 0.5698 0.7961 10694TIP3 OH2 2980 1.894 10.958 10.761 0.0364 -0.3423 0.3699 10694TIP3 H1 2981 1.949 10.880 10.751 -2.1870 -2.0142 0.5817 10694TIP3 H2 2982 1.881 10.966 10.856 -1.7212 -1.2104 0.2323 10695TIP3 OH2 2983 7.386 0.394 10.363 -0.6127 0.1707 0.1293 10695TIP3 H1 2984 7.446 0.322 10.382 -1.3010 -0.7011 -0.8267 10695TIP3 H2 2985 7.300 0.352 10.355 -1.1458 1.2016 0.2012 10696TIP3 OH2 2986 6.803 3.573 1.220 -0.8323 -0.0575 0.2788 10696TIP3 H1 2987 6.735 3.624 1.265 -1.2563 -1.0298 0.7862 10696TIP3 H2 2988 6.764 3.550 1.136 -0.8958 -0.0817 0.3144 10697TIP3 OH2 2989 8.147 10.635 2.726 -0.0224 -0.1051 0.2215 10697TIP3 H1 2990 8.169 10.697 2.795 1.3356 0.1141 -0.3716 10697TIP3 H2 2991 8.228 10.625 2.675 -1.2062 0.4887 -1.9223 10698TIP3 OH2 2992 6.689 8.416 13.693 0.0728 -0.1053 0.1184 10698TIP3 H1 2993 6.648 8.330 13.698 2.1482 -1.1554 0.3012 10698TIP3 H2 2994 6.658 8.462 13.771 0.8918 -1.6644 1.4396 10699TIP3 OH2 2995 10.905 8.505 10.346 0.4065 -0.2166 -0.3532 10699TIP3 H1 2996 10.950 8.534 10.267 -0.4765 2.5305 0.0453 10699TIP3 H2 2997 10.961 8.535 10.418 -0.0306 -0.4598 0.0927 10700TIP3 OH2 2998 11.798 10.039 15.397 -0.0461 0.5754 -0.4182 10700TIP3 H1 2999 11.836 9.958 15.360 -1.4891 -0.6703 0.7095 10700TIP3 H2 3000 11.704 10.029 15.383 -0.3880 1.2967 1.2022 10701TIP3 OH2 3001 5.083 7.681 12.309 0.3378 0.3740 -0.5750 10701TIP3 H1 3002 5.087 7.655 12.401 -0.1547 -2.0957 -1.1712 10701TIP3 H2 3003 5.000 7.643 12.277 -0.1317 2.2576 -1.7552 10702TIP3 OH2 3004 0.385 4.071 13.529 0.3344 0.3400 -0.2342 10702TIP3 H1 3005 0.347 4.094 13.444 -0.4341 -0.8143 -0.2286 10702TIP3 H2 3006 0.336 3.993 13.557 1.2077 0.1454 0.8333 10703TIP3 OH2 3007 5.557 0.862 12.885 0.6260 -0.1907 -0.0679 10703TIP3 H1 3008 5.474 0.843 12.842 1.7112 -0.1932 -2.3312 10703TIP3 H2 3009 5.570 0.790 12.946 -1.0387 -0.1316 0.4065 10704TIP3 OH2 3010 1.221 7.112 2.887 -0.1945 -0.7119 -0.0461 10704TIP3 H1 3011 1.126 7.120 2.888 -0.2658 -1.4267 -0.4023 10704TIP3 H2 3012 1.246 7.135 2.798 -0.1358 -1.4776 -0.2366 10705TIP3 OH2 3013 5.851 0.445 15.328 -0.2369 -0.4296 -0.3299 10705TIP3 H1 3014 5.871 0.507 15.257 -1.3538 0.7641 0.3588 10705TIP3 H2 3015 5.756 0.449 15.337 -0.2487 -1.6846 0.2665 10706TIP3 OH2 3016 4.521 2.162 11.954 0.3190 -0.0003 -1.1862 10706TIP3 H1 3017 4.541 2.254 11.939 0.0681 0.0796 -1.0376 10706TIP3 H2 3018 4.564 2.116 11.882 -0.5337 0.3389 -1.9334 10707TIP3 OH2 3019 5.529 1.296 10.387 0.0010 -0.1977 0.0904 10707TIP3 H1 3020 5.596 1.228 10.393 -0.4777 -0.6349 0.5399 10707TIP3 H2 3021 5.535 1.328 10.297 1.1221 0.0900 0.2487 10708TIP3 OH2 3022 3.212 2.773 11.946 0.0998 0.0795 0.0449 10708TIP3 H1 3023 3.189 2.788 11.854 0.1794 -0.0960 -0.0036 10708TIP3 H2 3024 3.155 2.833 11.995 0.6889 0.8394 -0.1710 10709TIP3 OH2 3025 4.639 2.278 13.566 0.0398 -0.5970 0.0149 10709TIP3 H1 3026 4.619 2.185 13.554 -0.1577 -0.3392 -2.1399 10709TIP3 H2 3027 4.554 2.320 13.575 -0.3237 -0.1674 -3.6377 10710TIP3 OH2 3028 3.848 4.159 3.366 -0.3440 -0.1530 -0.3614 10710TIP3 H1 3029 3.795 4.121 3.296 -0.1789 0.6805 -0.9552 10710TIP3 H2 3030 3.798 4.235 3.396 1.0432 1.4107 -1.8002 10711TIP3 OH2 3031 5.967 7.409 13.154 0.4463 0.1856 -0.3066 10711TIP3 H1 3032 5.984 7.455 13.072 0.0090 -0.4586 -0.7723 10711TIP3 H2 3033 6.018 7.456 13.220 -1.6737 2.7096 -0.3274 10712TIP3 OH2 3034 10.209 11.343 1.986 0.0527 -0.3580 0.0097 10712TIP3 H1 3035 10.172 11.425 1.954 0.2173 0.3322 1.5011 10712TIP3 H2 3036 10.133 11.290 2.010 -0.0692 0.7073 2.2167 10713TIP3 OH2 3037 9.685 4.046 5.796 -0.0500 0.0692 -0.3777 10713TIP3 H1 3038 9.747 4.109 5.760 -1.7787 0.8046 -2.2422 10713TIP3 H2 3039 9.652 3.999 5.720 -3.0531 0.9099 0.2671 10714TIP3 OH2 3040 0.830 0.003 0.438 0.1671 0.3717 0.2287 10714TIP3 H1 3041 0.916 12.086 0.446 -0.0421 -0.3722 -1.1073 10714TIP3 H2 3042 0.772 12.071 0.489 0.5578 1.2490 1.7024 10715TIP3 OH2 3043 6.488 0.798 0.595 0.4297 0.2124 0.1673 10715TIP3 H1 3044 6.502 0.717 0.643 0.2277 1.3367 2.2150 10715TIP3 H2 3045 6.397 0.823 0.614 -0.1814 -0.0702 -2.0739 10716TIP3 OH2 3046 2.796 11.902 1.875 0.1946 -0.3486 0.1280 10716TIP3 H1 3047 2.874 11.848 1.884 -0.2893 -1.0849 -0.0140 10716TIP3 H2 3048 2.766 11.917 1.964 1.1065 0.8718 0.2586 10717TIP3 OH2 3049 0.794 2.379 3.720 -0.1136 0.4399 -0.4988 10717TIP3 H1 3050 0.887 2.364 3.700 -0.2162 1.3162 -1.7056 10717TIP3 H2 3051 0.767 2.449 3.660 -1.1587 1.2958 0.9014 10718TIP3 OH2 3052 9.925 7.082 14.387 0.6637 0.5236 0.1013 10718TIP3 H1 3053 9.830 7.094 14.390 0.6995 0.6597 1.2043 10718TIP3 H2 3054 9.960 7.171 14.389 0.8152 0.4822 -0.5673 10719TIP3 OH2 3055 12.033 4.171 2.677 -0.6414 -0.0787 0.2510 10719TIP3 H1 3056 12.113 4.167 2.730 -0.7277 -1.5655 0.3202 10719TIP3 H2 3057 12.001 4.260 2.689 0.4903 0.2537 0.9923 10720TIP3 OH2 3058 3.453 8.386 4.335 -0.2800 -0.1416 -0.3047 10720TIP3 H1 3059 3.398 8.418 4.406 1.3176 -3.2259 2.5538 10720TIP3 H2 3060 3.540 8.421 4.354 -0.0233 -0.1480 -1.3951 10721TIP3 OH2 3061 7.384 12.059 0.432 -0.3117 -0.0977 -0.7379 10721TIP3 H1 3062 7.440 0.006 0.400 0.3126 0.1004 0.7167 10721TIP3 H2 3063 7.420 12.037 0.518 -1.6428 -0.8955 -0.3588 10722TIP3 OH2 3064 2.084 6.007 1.659 -0.2359 -0.4233 -0.2683 10722TIP3 H1 3065 2.167 6.053 1.647 -0.4954 0.0460 -0.3180 10722TIP3 H2 3066 2.062 5.975 1.571 0.4242 -1.5061 -0.0605 10723TIP3 OH2 3067 6.795 1.251 2.140 -0.3615 -0.3961 -0.5581 10723TIP3 H1 3068 6.867 1.276 2.198 -1.6920 0.4732 0.8000 10723TIP3 H2 3069 6.838 1.215 2.062 1.5340 0.5091 0.0094 10724TIP3 OH2 3070 4.958 0.478 0.760 -0.3634 1.0451 0.2956 10724TIP3 H1 3071 4.874 0.498 0.718 -0.8320 -0.1559 0.6095 10724TIP3 H2 3072 4.935 0.466 0.853 -0.3087 -1.6958 0.0339 10725TIP3 OH2 3073 0.905 5.307 10.162 -0.3725 -0.3334 -0.9553 10725TIP3 H1 3074 0.834 5.335 10.105 -0.5675 0.1280 -0.4999 10725TIP3 H2 3075 0.968 5.265 10.104 -0.1555 0.8991 -1.6487 10726TIP3 OH2 3076 0.975 7.890 6.314 0.2597 -0.3220 -0.2593 10726TIP3 H1 3077 0.930 7.817 6.357 0.0234 0.4643 0.8653 10726TIP3 H2 3078 1.001 7.948 6.385 -2.0358 2.1372 -1.2531 10727TIP3 OH2 3079 8.147 6.183 1.040 -0.1670 -0.2919 -0.1739 10727TIP3 H1 3080 8.192 6.130 0.975 -0.8778 -0.1305 -0.8201 10727TIP3 H2 3081 8.215 6.239 1.077 -0.0104 0.7583 -1.9491 10728TIP3 OH2 3082 1.022 10.486 5.014 -0.1307 0.1746 0.1598 10728TIP3 H1 3083 0.986 10.401 4.988 -0.1022 0.2586 -0.1627 10728TIP3 H2 3084 1.115 10.479 4.995 -0.1141 0.2456 0.2177 10729TIP3 OH2 3085 10.130 1.436 11.472 0.4417 0.5019 -0.1944 10729TIP3 H1 3086 10.160 1.522 11.504 -0.6209 0.6152 0.5412 10729TIP3 H2 3087 10.180 1.373 11.524 0.6368 0.6731 -0.1695 10730TIP3 OH2 3088 6.775 10.688 0.419 -0.4863 0.1646 0.4512 10730TIP3 H1 3089 6.760 10.654 0.508 -1.7958 0.3144 0.3087 10730TIP3 H2 3090 6.746 10.779 0.423 -3.2933 -0.5522 -0.7735 10731TIP3 OH2 3091 11.326 5.452 11.191 -0.2601 0.2299 0.1048 10731TIP3 H1 3092 11.242 5.429 11.150 -0.0214 1.0618 -0.9119 10731TIP3 H2 3093 11.384 5.469 11.117 0.2114 1.7404 0.7935 10732TIP3 OH2 3094 5.952 6.877 13.270 -0.0369 0.6118 0.3321 10732TIP3 H1 3095 5.999 6.796 13.288 1.2485 1.4873 1.0667 10732TIP3 H2 3096 5.895 6.890 13.346 -0.7383 0.0675 -0.0943 10733TIP3 OH2 3097 5.005 11.456 5.133 0.3226 0.1025 -0.0188 10733TIP3 H1 3098 4.954 11.377 5.114 0.8067 -0.2495 0.1274 10733TIP3 H2 3099 5.056 11.433 5.211 1.7206 -0.0355 -0.9329 10734TIP3 OH2 3100 3.426 8.379 11.329 -0.0534 0.6576 -0.0900 10734TIP3 H1 3101 3.379 8.460 11.349 -0.2547 0.4103 0.4611 10734TIP3 H2 3102 3.359 8.320 11.297 0.1901 0.8929 -1.0811 10735TIP3 OH2 3103 6.854 4.108 9.920 0.1085 -0.7712 -0.2580 10735TIP3 H1 3104 6.860 4.070 9.832 1.5701 1.1182 -1.0283 10735TIP3 H2 3105 6.914 4.055 9.973 0.0752 -1.2134 -0.6538 10736TIP3 OH2 3106 1.262 10.233 1.489 0.3590 -0.4739 -0.1646 10736TIP3 H1 3107 1.219 10.160 1.444 0.5134 -2.2234 2.3455 10736TIP3 H2 3108 1.248 10.308 1.431 -0.8233 -2.2281 -2.3007 10737TIP3 OH2 3109 4.409 8.080 0.380 0.6741 0.3226 -0.8604 10737TIP3 H1 3110 4.438 8.068 0.471 0.5719 1.1834 -0.7024 10737TIP3 H2 3111 4.484 8.055 0.327 1.2968 1.3223 -0.4863 10738TIP3 OH2 3112 8.277 1.097 11.331 -0.3316 0.2420 0.4021 10738TIP3 H1 3113 8.300 1.177 11.377 -1.0780 0.5886 0.1882 10738TIP3 H2 3114 8.217 1.125 11.261 -0.5823 -0.4896 0.3115 10739TIP3 OH2 3115 8.496 9.286 4.679 0.2360 -0.1037 -0.2623 10739TIP3 H1 3116 8.523 9.369 4.638 0.2194 0.0991 0.1285 10739TIP3 H2 3117 8.438 9.313 4.750 1.6851 -0.3187 1.0632 10740TIP3 OH2 3118 9.101 7.405 15.142 -0.1701 0.1534 0.3468 10740TIP3 H1 3119 9.083 7.415 15.048 0.7690 0.2281 0.1636 10740TIP3 H2 3120 9.071 7.316 15.162 0.2655 -0.1275 -0.1974 10741TIP3 OH2 3121 0.419 5.597 0.804 0.6851 0.4723 0.0309 10741TIP3 H1 3122 0.434 5.512 0.846 -0.0701 0.5963 0.5782 10741TIP3 H2 3123 0.406 5.576 0.711 1.0613 0.0528 0.0706 10742TIP3 OH2 3124 0.558 11.795 0.639 -0.8129 -0.1244 0.6001 10742TIP3 H1 3125 0.623 11.862 0.620 -0.0662 -1.5429 -2.4148 10742TIP3 H2 3126 0.607 11.714 0.647 -2.0970 -1.3920 -2.6408 10743TIP3 OH2 3127 10.698 5.599 0.055 0.3639 -0.8820 0.2566 10743TIP3 H1 3128 10.615 5.611 0.008 -0.0797 -0.0651 1.2185 10743TIP3 H2 3129 10.705 5.504 0.067 -1.3954 -0.8603 1.8309 10744TIP3 OH2 3130 8.820 12.002 15.430 0.8480 0.0287 0.2438 10744TIP3 H1 3131 8.858 12.050 0.043 -0.3172 -0.2751 1.0655 10744TIP3 H2 3132 8.728 11.989 15.454 0.2983 0.4047 -1.5231 10745TIP3 OH2 3133 4.524 10.463 0.807 0.6124 -0.2111 -0.9077 10745TIP3 H1 3134 4.577 10.476 0.885 -2.6681 1.6689 1.2434 10745TIP3 H2 3135 4.500 10.370 0.809 -1.3945 0.2411 1.8929 10746TIP3 OH2 3136 1.249 8.565 2.061 -0.0633 -0.1957 -0.0700 10746TIP3 H1 3137 1.168 8.615 2.053 0.3716 0.5014 -0.2202 10746TIP3 H2 3138 1.284 8.562 1.973 0.0587 -0.5212 -0.0100 10747TIP3 OH2 3139 2.589 0.319 12.591 -0.2065 0.7610 0.1028 10747TIP3 H1 3140 2.520 0.277 12.538 -0.3939 -0.9084 1.5973 10747TIP3 H2 3141 2.542 0.382 12.646 -0.6324 -0.5843 1.3308 10748TIP3 OH2 3142 10.642 2.567 2.402 -0.3792 -0.1728 -0.2274 10748TIP3 H1 3143 10.614 2.642 2.350 -1.1137 0.6684 1.3324 10748TIP3 H2 3144 10.561 2.523 2.427 -0.1199 0.1399 1.2175 10749TIP3 OH2 3145 5.764 11.990 9.153 -0.0742 0.0139 0.2658 10749TIP3 H1 3146 5.786 12.023 9.240 3.2767 2.0153 -1.1606 10749TIP3 H2 3147 5.825 11.917 9.140 1.2031 1.2918 -1.2402 10750TIP3 OH2 3148 9.105 4.635 0.007 -0.7983 -0.2821 -0.6424 10750TIP3 H1 3149 9.109 4.603 0.097 -2.6113 0.0103 -0.4126 10750TIP3 H2 3150 9.036 4.583 15.427 -0.7534 0.3279 -1.5264 10751TIP3 OH2 3151 8.730 6.865 14.331 -0.5433 0.2262 0.1382 10751TIP3 H1 3152 8.782 6.894 14.256 -1.4454 -0.2895 -0.7247 10751TIP3 H2 3153 8.750 6.772 14.341 -0.7353 0.1970 0.2678 10752TIP3 OH2 3154 2.697 9.363 12.181 0.0606 -0.2836 0.0609 10752TIP3 H1 3155 2.629 9.428 12.199 0.9044 0.8275 -0.6493 10752TIP3 H2 3156 2.779 9.407 12.202 0.6417 -1.2560 -0.0824 10753TIP3 OH2 3157 2.100 11.510 11.418 -0.0909 -0.4879 -0.2009 10753TIP3 H1 3158 2.050 11.500 11.499 1.6297 -0.5543 0.8989 10753TIP3 H2 3159 2.036 11.492 11.348 -1.9551 0.8738 1.0439 10754TIP3 OH2 3160 0.225 5.469 0.188 0.1282 -0.1699 -0.2544 10754TIP3 H1 3161 0.265 5.544 0.231 1.4525 -0.0871 -1.5569 10754TIP3 H2 3162 0.275 5.393 0.219 2.1974 0.0348 -2.6968 10755TIP3 OH2 3163 9.724 7.818 0.994 -0.9949 -0.4085 -0.4027 10755TIP3 H1 3164 9.766 7.894 0.953 -0.3119 -0.9074 -0.6419 10755TIP3 H2 3165 9.773 7.742 0.961 -0.3729 -0.8331 1.3953 10756TIP3 OH2 3166 11.274 11.053 9.224 0.0949 -0.0918 0.6645 10756TIP3 H1 3167 11.338 11.047 9.154 -0.1104 1.4728 0.2933 10756TIP3 H2 3168 11.243 10.963 9.238 -0.1894 -0.3835 -1.5490 10757TIP3 OH2 3169 8.318 8.227 12.901 0.1374 -0.1328 -0.1714 10757TIP3 H1 3170 8.279 8.221 12.814 0.0479 -0.1164 -0.1323 10757TIP3 H2 3171 8.412 8.226 12.885 0.1253 -0.6375 -0.2329 10758TIP3 OH2 3172 9.336 11.812 9.557 -0.0887 0.4841 0.2543 10758TIP3 H1 3173 9.297 11.794 9.643 0.4992 1.6612 0.7888 10758TIP3 H2 3174 9.363 11.904 9.562 0.4099 0.4184 -1.0148 10759TIP3 OH2 3175 1.827 11.338 3.438 -0.5657 -0.3262 -0.2639 10759TIP3 H1 3176 1.903 11.397 3.436 -0.2323 -0.7707 -1.6910 10759TIP3 H2 3177 1.824 11.306 3.529 0.8707 -0.1880 -0.1462 10760TIP3 OH2 3178 3.197 3.804 4.315 0.5524 -0.7925 -0.2607 10760TIP3 H1 3179 3.289 3.783 4.332 0.0627 -1.1974 2.2726 10760TIP3 H2 3180 3.186 3.892 4.350 0.4321 0.2090 -2.6013 10761TIP3 OH2 3181 4.702 1.838 2.200 0.2419 0.3650 -0.3683 10761TIP3 H1 3182 4.709 1.743 2.200 1.2016 0.3411 2.7544 10761TIP3 H2 3183 4.745 1.866 2.281 -3.3810 3.1413 0.9079 10762TIP3 OH2 3184 8.947 8.364 6.102 0.7705 -0.4773 -0.1314 10762TIP3 H1 3185 9.037 8.369 6.134 0.5308 1.7295 0.3310 10762TIP3 H2 3186 8.904 8.442 6.137 -0.8181 -0.4848 -1.8835 10763TIP3 OH2 3187 11.395 7.163 5.669 0.4656 0.3078 -0.6703 10763TIP3 H1 3188 11.390 7.159 5.573 -0.5096 1.0748 -0.6682 10763TIP3 H2 3189 11.307 7.188 5.696 0.7585 0.1814 0.4319 10764TIP3 OH2 3190 12.072 3.635 12.933 0.6438 -0.2486 -0.1422 10764TIP3 H1 3191 12.049 3.646 13.025 -0.2851 1.0522 -0.4862 10764TIP3 H2 3192 12.033 3.551 12.908 -0.4471 0.1098 0.2878 10765TIP3 OH2 3193 9.388 11.003 5.692 -0.4646 0.4027 -0.2830 10765TIP3 H1 3194 9.430 11.054 5.622 -1.1214 0.2757 -0.7856 10765TIP3 H2 3195 9.323 11.063 5.729 -1.6575 -0.2449 -1.2795 10766TIP3 OH2 3196 6.664 7.094 5.317 0.3959 0.1793 0.6832 10766TIP3 H1 3197 6.667 7.146 5.237 -3.1391 0.1330 0.3490 10766TIP3 H2 3198 6.756 7.073 5.335 1.4616 1.2925 -2.5765 10767TIP3 OH2 3199 3.737 9.980 11.396 -0.6260 -0.2471 0.0034 10767TIP3 H1 3200 3.792 9.915 11.352 -1.9007 -1.1936 -0.2690 10767TIP3 H2 3201 3.726 9.946 11.485 1.2782 1.2534 0.8925 10768TIP3 OH2 3202 12.073 3.014 3.347 -0.6930 0.5721 -0.2555 10768TIP3 H1 3203 12.033 3.003 3.434 1.1100 0.4607 0.6025 10768TIP3 H2 3204 12.030 2.947 3.293 -0.7192 -0.4377 0.9671 10769TIP3 OH2 3205 3.423 11.675 4.282 0.1214 -0.0228 0.1107 10769TIP3 H1 3206 3.511 11.698 4.312 -0.1164 0.6497 0.3165 10769TIP3 H2 3207 3.366 11.735 4.329 -0.7005 -2.0414 1.8794 10770TIP3 OH2 3208 3.551 8.782 13.225 0.0636 -0.0711 0.2230 10770TIP3 H1 3209 3.643 8.764 13.204 0.1849 0.7510 0.0057 10770TIP3 H2 3210 3.501 8.719 13.174 0.4825 -0.0362 -0.2329 10771TIP3 OH2 3211 1.329 1.135 5.780 -0.1234 -0.2141 0.3331 10771TIP3 H1 3212 1.339 1.062 5.719 -5.6376 0.6454 -2.2156 10771TIP3 H2 3213 1.311 1.093 5.864 3.2111 -1.4852 0.5602 10772TIP3 OH2 3214 10.602 8.339 13.140 0.2943 0.0055 0.0132 10772TIP3 H1 3215 10.524 8.359 13.192 -0.0741 -2.1651 0.3987 10772TIP3 H2 3216 10.632 8.254 13.174 1.1545 -0.5779 -2.0669 10773TIP3 OH2 3217 6.623 2.780 8.695 -0.1914 0.0586 0.0862 10773TIP3 H1 3218 6.710 2.781 8.735 -0.0650 -0.6336 -0.1511 10773TIP3 H2 3219 6.607 2.870 8.669 1.9492 -0.3067 -3.0545 10774TIP3 OH2 3220 11.650 1.046 11.326 0.2912 -0.4807 0.3837 10774TIP3 H1 3221 11.699 1.105 11.269 0.7047 -0.0638 1.1620 10774TIP3 H2 3222 11.667 0.959 11.290 1.3458 -0.3118 0.4442 10775TIP3 OH2 3223 8.116 11.096 11.190 -0.6631 0.3722 -0.0099 10775TIP3 H1 3224 8.135 11.114 11.098 0.4217 -1.8205 -0.2976 10775TIP3 H2 3225 8.176 11.025 11.213 -1.4745 0.3123 2.1737 10776TIP3 OH2 3226 9.007 2.173 12.699 -0.2213 0.3175 -0.2393 10776TIP3 H1 3227 8.921 2.161 12.741 -0.2248 0.1312 -0.2969 10776TIP3 H2 3228 9.070 2.154 12.768 -0.2254 -0.5963 -0.4696 10777TIP3 OH2 3229 9.501 8.650 11.469 0.0275 -0.3064 0.4505 10777TIP3 H1 3230 9.529 8.559 11.477 -0.0604 -0.2953 0.9167 10777TIP3 H2 3231 9.571 8.700 11.511 -1.1490 -0.3465 2.5985 10778TIP3 OH2 3232 7.022 5.264 12.590 0.0796 -0.2783 -0.0506 10778TIP3 H1 3233 6.948 5.264 12.530 -0.3983 1.3718 0.4545 10778TIP3 H2 3234 7.087 5.207 12.550 -0.3244 0.5618 -1.9937 10779TIP3 OH2 3235 8.182 2.154 2.230 0.7653 -0.3241 0.2873 10779TIP3 H1 3236 8.164 2.089 2.299 1.8624 0.0325 0.9398 10779TIP3 H2 3237 8.114 2.221 2.241 0.5917 -0.5575 0.6511 10780TIP3 OH2 3238 10.144 4.141 4.876 -0.8629 0.0808 0.7567 10780TIP3 H1 3239 10.077 4.110 4.815 -0.6164 2.0844 -0.6261 10780TIP3 H2 3240 10.221 4.087 4.857 -0.7234 0.8232 -0.9074 10781TIP3 OH2 3241 0.472 10.797 5.310 0.0498 -0.1309 -0.6306 10781TIP3 H1 3242 0.503 10.711 5.283 0.4798 -0.9544 2.1228 10781TIP3 H2 3243 0.400 10.779 5.370 -2.0719 1.5988 -2.4500 10782TIP3 OH2 3244 0.686 3.121 10.376 -0.1270 -0.1799 -0.3471 10782TIP3 H1 3245 0.669 3.060 10.305 0.2554 -1.9282 0.9782 10782TIP3 H2 3246 0.781 3.120 10.386 -0.2216 -0.5384 0.6395 10783TIP3 OH2 3247 8.969 5.935 13.998 -0.2179 -1.1218 0.5198 10783TIP3 H1 3248 8.902 5.976 13.942 1.6552 2.7522 0.7868 10783TIP3 H2 3249 8.929 5.933 14.084 -0.3497 0.4679 0.5322 10784TIP3 OH2 3250 7.052 1.044 2.386 -0.0919 0.3478 -1.1904 10784TIP3 H1 3251 7.122 1.073 2.327 0.0719 -1.4498 -1.9444 10784TIP3 H2 3252 7.090 1.053 2.474 -0.3503 3.0839 -1.2567 10785TIP3 OH2 3253 0.231 0.306 3.170 -0.6169 0.2804 0.1125 10785TIP3 H1 3254 0.250 0.249 3.095 -0.5324 1.2134 -0.5893 10785TIP3 H2 3255 0.138 0.327 3.162 -0.3751 1.2430 -0.3569 10786TIP3 OH2 3256 10.997 3.308 4.607 -0.4449 -0.2305 0.2899 10786TIP3 H1 3257 10.977 3.246 4.536 -0.5817 -0.3926 0.4694 10786TIP3 H2 3258 10.930 3.376 4.598 -0.0955 0.0664 -0.1119 10787TIP3 OH2 3259 0.204 10.023 1.280 -0.0581 -0.3259 0.7044 10787TIP3 H1 3260 0.242 10.110 1.291 1.4499 -0.6619 -1.3605 10787TIP3 H2 3261 0.279 9.964 1.276 -0.8565 -1.3025 -1.1765 10788TIP3 OH2 3262 5.572 10.189 9.855 1.4174 1.0189 0.2122 10788TIP3 H1 3263 5.651 10.224 9.898 2.8869 -2.0696 0.3235 10788TIP3 H2 3264 5.558 10.104 9.897 -0.7898 0.5762 -1.2570 10789TIP3 OH2 3265 5.385 0.999 8.831 -0.4704 0.3381 0.1150 10789TIP3 H1 3266 5.399 1.091 8.855 0.5050 0.0834 0.5352 10789TIP3 H2 3267 5.471 0.967 8.806 -0.6813 -0.6649 0.6484 10790TIP3 OH2 3268 3.860 5.986 4.131 -0.2056 -0.2662 0.1403 10790TIP3 H1 3269 3.799 6.023 4.067 0.3349 0.3906 -0.0102 10790TIP3 H2 3270 3.918 5.931 4.079 -0.2045 -0.2962 0.1735 10791TIP3 OH2 3271 6.753 4.800 4.048 0.1691 -0.7092 -0.1592 10791TIP3 H1 3272 6.689 4.770 3.983 0.5929 -2.4861 0.1811 10791TIP3 H2 3273 6.733 4.748 4.126 0.9379 -0.0442 0.4841 10792TIP3 OH2 3274 9.355 9.487 10.673 0.4096 0.4353 0.1521 10792TIP3 H1 3275 9.441 9.452 10.649 -0.0409 -0.7840 0.2575 10792TIP3 H2 3276 9.300 9.471 10.596 0.1852 0.8893 0.2157 10793TIP3 OH2 3277 11.099 8.857 5.898 0.0419 0.3043 -0.2133 10793TIP3 H1 3278 11.089 8.875 5.991 -2.9515 2.0114 -0.7416 10793TIP3 H2 3279 11.075 8.765 5.888 1.4047 -0.1833 0.7792 10794TIP3 OH2 3280 10.402 1.852 3.287 -0.3933 0.1424 0.1951 10794TIP3 H1 3281 10.440 1.903 3.216 0.1254 0.8404 0.9655 10794TIP3 H2 3282 10.388 1.915 3.358 1.0575 -0.9173 1.4806 10795TIP3 OH2 3283 3.700 0.488 9.415 0.0314 0.2788 0.4504 10795TIP3 H1 3284 3.607 0.477 9.397 -0.1726 1.1100 0.9249 10795TIP3 H2 3285 3.730 0.550 9.348 0.6320 -1.2132 -0.7290 10796TIP3 OH2 3286 2.687 11.277 0.966 -0.3072 0.0841 0.1358 10796TIP3 H1 3287 2.713 11.197 0.919 0.3624 -0.4990 1.4500 10796TIP3 H2 3288 2.742 11.278 1.044 -0.5460 1.6689 0.3219 10797TIP3 OH2 3289 7.252 7.300 12.009 0.3830 -0.0217 -0.5870 10797TIP3 H1 3290 7.293 7.369 11.958 0.4368 0.7501 0.4638 10797TIP3 H2 3291 7.277 7.219 11.965 -0.2967 0.6426 -2.2821 10798TIP3 OH2 3292 0.576 2.419 12.648 0.6261 0.0777 0.5013 10798TIP3 H1 3293 0.486 2.451 12.654 0.3377 -0.8718 1.7411 10798TIP3 H2 3294 0.621 2.484 12.593 -0.7209 0.7460 0.1396 10799TIP3 OH2 3295 8.228 10.710 9.903 0.0637 -0.0536 -0.1282 10799TIP3 H1 3296 8.304 10.667 9.941 0.2939 0.4459 -0.0177 10799TIP3 H2 3297 8.214 10.665 9.820 -0.4110 -1.1215 0.5122 10800TIP3 OH2 3298 11.026 6.654 12.822 0.2826 -0.5381 1.0910 10800TIP3 H1 3299 11.083 6.627 12.750 0.4023 0.3103 0.8484 10800TIP3 H2 3300 11.085 6.676 12.893 0.4005 1.6730 0.3901 10801TIP3 OH2 3301 11.008 10.748 2.886 0.0751 0.1944 -1.1961 10801TIP3 H1 3302 10.999 10.794 2.969 1.3930 0.4861 -1.1889 10801TIP3 H2 3303 11.081 10.792 2.842 -0.5780 0.0250 -2.4953 10802TIP3 OH2 3304 8.959 3.111 13.097 -0.4218 0.5805 1.0185 10802TIP3 H1 3305 9.038 3.154 13.130 -1.9419 2.0944 2.9691 10802TIP3 H2 3306 8.988 3.061 13.021 2.3095 1.4005 1.4311 10803TIP3 OH2 3307 6.591 0.762 12.125 0.4930 -0.4273 0.6685 10803TIP3 H1 3308 6.668 0.706 12.124 0.1169 -0.9931 -1.4390 10803TIP3 H2 3309 6.608 0.827 12.057 -1.5456 -1.5985 -1.0959 10804TIP3 OH2 3310 7.256 11.768 0.549 0.3116 -0.2111 0.5839 10804TIP3 H1 3311 7.164 11.779 0.524 0.1679 -2.6460 -0.2748 10804TIP3 H2 3312 7.270 11.831 0.618 -1.1579 2.3155 -1.2604 10805TIP3 OH2 3313 4.566 5.906 13.791 0.0947 -0.1656 0.4388 10805TIP3 H1 3314 4.608 5.823 13.766 1.7490 0.0146 2.3052 10805TIP3 H2 3315 4.611 5.972 13.737 1.7988 -0.0711 1.8594 10806TIP3 OH2 3316 7.575 6.565 12.930 -0.2338 -0.1731 -0.0825 10806TIP3 H1 3317 7.568 6.483 12.881 1.4061 -0.9748 0.9483 10806TIP3 H2 3318 7.485 6.596 12.937 -0.6164 -0.2802 -3.0960 10807TIP3 OH2 3319 8.826 3.521 15.248 -0.0246 -0.5151 -0.3562 10807TIP3 H1 3320 8.795 3.609 15.266 -0.9652 -1.1965 1.6178 10807TIP3 H2 3321 8.917 3.521 15.277 0.4998 0.2127 -1.8900 10808TIP3 OH2 3322 9.539 12.051 5.137 -0.3252 0.3394 -0.2703 10808TIP3 H1 3323 9.526 0.016 5.105 -0.4163 0.2880 -0.3761 10808TIP3 H2 3324 9.492 11.996 5.075 -0.2121 0.2112 -0.2429 10809TIP3 OH2 3325 7.251 6.895 11.650 0.0806 0.0341 0.4266 10809TIP3 H1 3326 7.184 6.860 11.709 -1.3337 1.2188 -0.3854 10809TIP3 H2 3327 7.292 6.818 11.611 -2.7044 -0.8512 -1.0837 10810TIP3 OH2 3328 10.292 12.029 5.167 0.0842 -0.3809 0.4771 10810TIP3 H1 3329 10.279 12.048 5.074 0.2646 0.5682 0.6343 10810TIP3 H2 3330 10.380 12.062 5.186 -0.5708 0.9831 1.3470 10811TIP3 OH2 3331 9.655 0.542 0.892 0.8116 -0.4084 0.1270 10811TIP3 H1 3332 9.727 0.589 0.850 -1.4043 0.3283 -3.1905 10811TIP3 H2 3333 9.606 0.609 0.939 -0.9735 0.3711 -2.6115 10812TIP3 OH2 3334 3.217 8.420 5.798 0.2453 0.6055 -0.2997 10812TIP3 H1 3335 3.194 8.328 5.794 0.2158 0.6292 -0.7141 10812TIP3 H2 3336 3.313 8.421 5.805 0.1295 0.4684 2.7969 10813TIP3 OH2 3337 5.872 1.308 11.195 0.7181 1.2150 0.2690 10813TIP3 H1 3338 5.877 1.239 11.261 0.2806 1.2408 0.3337 10813TIP3 H2 3339 5.962 1.320 11.164 0.7487 0.3948 0.0321 10814TIP3 OH2 3340 10.963 7.426 13.010 -0.1655 -0.0679 -0.2366 10814TIP3 H1 3341 10.918 7.388 12.935 0.0369 -0.1999 -0.2925 10814TIP3 H2 3342 10.893 7.461 13.066 -0.3212 -0.0745 -0.4293 10815TIP3 OH2 3343 7.805 2.838 2.500 -0.0488 -0.0521 0.5270 10815TIP3 H1 3344 7.847 2.923 2.513 1.2586 -0.4228 -1.0676 10815TIP3 H2 3345 7.871 2.773 2.523 -0.3781 -0.6507 -0.1633 10816TIP3 OH2 3346 4.473 3.975 1.120 -0.1067 0.3818 -0.1802 10816TIP3 H1 3347 4.557 3.932 1.101 -0.5697 -0.9744 0.7161 10816TIP3 H2 3348 4.492 4.034 1.192 -0.0684 -0.4980 0.5427 10817TIP3 OH2 3349 6.649 3.460 3.158 0.3213 -0.1003 -0.3822 10817TIP3 H1 3350 6.648 3.539 3.105 -1.6158 -1.0784 -1.9699 10817TIP3 H2 3351 6.695 3.395 3.103 2.0184 -0.0985 0.9544 10818TIP3 OH2 3352 1.531 6.781 13.379 -0.1107 -0.3246 -0.2647 10818TIP3 H1 3353 1.561 6.758 13.466 1.2321 0.1382 -0.5868 10818TIP3 H2 3354 1.510 6.697 13.338 0.2536 -0.6147 0.1406 10819TIP3 OH2 3355 3.066 11.589 2.881 0.6022 0.1164 0.2020 10819TIP3 H1 3356 2.992 11.567 2.825 0.9108 0.2579 -0.2641 10819TIP3 H2 3357 3.141 11.545 2.841 0.7968 0.0899 0.5898 10820TIP3 OH2 3358 10.015 9.511 3.047 0.2221 -0.4353 -0.7300 10820TIP3 H1 3359 10.072 9.488 2.973 1.0663 -1.4758 0.2120 10820TIP3 H2 3360 10.067 9.575 3.097 0.4936 -1.2212 0.0133 10821TIP3 OH2 3361 8.670 11.792 1.360 -0.1014 0.2688 1.1306 10821TIP3 H1 3362 8.751 11.843 1.364 -0.8817 1.7228 -0.4099 10821TIP3 H2 3363 8.692 11.710 1.402 2.7073 -0.0650 -0.6942 10822TIP3 OH2 3364 0.619 5.720 14.671 -0.0144 0.0423 -0.3921 10822TIP3 H1 3365 0.577 5.735 14.756 2.8530 -2.1213 1.5863 10822TIP3 H2 3366 0.561 5.658 14.627 -1.2236 0.7045 0.2145 10823TIP3 OH2 3367 4.193 1.598 10.644 -0.1919 0.6244 -0.1678 10823TIP3 H1 3368 4.277 1.639 10.625 -1.0099 2.5576 0.1567 10823TIP3 H2 3369 4.195 1.581 10.738 0.4959 -1.0209 -0.4365 10824TIP3 OH2 3370 10.894 4.150 2.106 -0.1674 0.1074 -0.0723 10824TIP3 H1 3371 10.849 4.139 2.022 -0.0632 -1.5201 0.0632 10824TIP3 H2 3372 10.831 4.117 2.170 -0.2939 1.4509 0.5291 10825TIP3 OH2 3373 7.633 9.848 3.401 0.0101 0.1409 0.3828 10825TIP3 H1 3374 7.647 9.941 3.384 0.1630 -0.0891 -0.8796 10825TIP3 H2 3375 7.675 9.832 3.485 -0.3260 1.2811 0.7826 10826TIP3 OH2 3376 9.111 0.407 4.256 -0.0063 -0.6125 -0.7411 10826TIP3 H1 3377 9.051 0.475 4.224 0.8039 1.0629 1.0527 10826TIP3 H2 3378 9.107 0.338 4.190 -3.1299 -0.1397 -1.1747 10827TIP3 OH2 3379 3.642 2.071 12.427 0.4657 0.5395 -0.0404 10827TIP3 H1 3380 3.619 2.021 12.506 0.7916 -0.3226 -0.4708 10827TIP3 H2 3381 3.734 2.094 12.439 0.2254 1.3439 0.3094 10828TIP3 OH2 3382 7.930 10.500 13.257 0.4806 0.0306 -0.8975 10828TIP3 H1 3383 7.904 10.568 13.196 0.2370 1.2276 0.4830 10828TIP3 H2 3384 7.881 10.422 13.229 -2.5713 1.4723 -0.0871 10829TIP3 OH2 3385 1.760 8.363 1.489 0.2803 -0.1048 -0.3957 10829TIP3 H1 3386 1.845 8.366 1.445 0.8220 0.3006 0.6559 10829TIP3 H2 3387 1.724 8.450 1.478 0.6424 0.1518 0.3779 10830TIP3 OH2 3388 4.809 6.470 15.297 -0.0336 -0.0789 -0.7359 10830TIP3 H1 3389 4.775 6.432 15.217 0.6236 -0.4616 -0.8388 10830TIP3 H2 3390 4.766 6.421 15.367 -1.0995 0.6902 -0.8394 10831TIP3 OH2 3391 4.721 9.351 2.237 0.5497 0.0677 0.2230 10831TIP3 H1 3392 4.722 9.409 2.160 0.0325 -0.2035 0.0121 10831TIP3 H2 3393 4.634 9.312 2.236 -0.2870 1.7059 2.1885 10832TIP3 OH2 3394 10.975 5.619 3.899 0.1362 -0.0598 0.5325 10832TIP3 H1 3395 10.978 5.524 3.884 -1.2842 -0.0783 0.2334 10832TIP3 H2 3396 11.058 5.639 3.942 0.9668 -1.2507 -0.4525 10833TIP3 OH2 3397 0.823 7.193 10.543 -0.1861 -0.5841 0.2995 10833TIP3 H1 3398 0.751 7.141 10.578 -0.9391 -0.2546 -0.7012 10833TIP3 H2 3399 0.827 7.168 10.450 0.3172 0.1561 0.1168 10834TIP3 OH2 3400 8.179 0.356 11.971 0.0097 -0.4720 0.3823 10834TIP3 H1 3401 8.168 0.382 12.062 -0.0328 -0.0004 0.2451 10834TIP3 H2 3402 8.203 0.436 11.925 -0.7739 -0.5352 -0.1618 10835TIP3 OH2 3403 5.339 6.882 0.665 0.6999 0.1945 0.0004 10835TIP3 H1 3404 5.390 6.903 0.742 -0.5551 -0.2392 0.9865 10835TIP3 H2 3405 5.346 6.787 0.656 0.1808 0.1450 0.0768 10836TIP3 OH2 3406 11.551 1.830 12.124 -0.0164 0.2528 0.5990 10836TIP3 H1 3407 11.560 1.737 12.103 2.0820 0.2904 1.0743 10836TIP3 H2 3408 11.533 1.832 12.218 -2.0185 0.3055 0.2498 10837TIP3 OH2 3409 5.092 10.904 5.435 0.0472 0.1646 -0.0859 10837TIP3 H1 3410 5.090 10.993 5.470 0.4500 -0.8378 2.7168 10837TIP3 H2 3411 5.184 10.881 5.430 -0.0731 -0.3681 -0.0085 10838TIP3 OH2 3412 3.361 3.484 0.474 -0.2603 1.1574 0.5474 10838TIP3 H1 3413 3.281 3.452 0.515 -0.4616 1.2002 0.1946 10838TIP3 H2 3414 3.338 3.571 0.442 0.5061 1.9950 2.1681 10839TIP3 OH2 3415 7.592 8.799 15.208 0.2618 -0.0409 0.5563 10839TIP3 H1 3416 7.561 8.728 15.263 0.9841 -1.0406 -0.2828 10839TIP3 H2 3417 7.519 8.860 15.203 -1.3472 -1.9614 -0.8001 10840TIP3 OH2 3418 4.439 7.946 14.523 -0.2363 0.4442 -0.8850 10840TIP3 H1 3419 4.505 8.014 14.538 -0.3553 0.2490 0.6618 10840TIP3 H2 3420 4.490 7.865 14.518 -0.3123 0.3486 -0.1548 10841TIP3 OH2 3421 5.882 0.164 13.843 -0.8064 -0.4207 0.1156 10841TIP3 H1 3422 5.898 0.122 13.928 -1.4797 -0.4337 0.2443 10841TIP3 H2 3423 5.969 0.182 13.808 -0.4740 -2.3026 -0.1451 10842TIP3 OH2 3424 8.702 4.993 1.658 -0.2237 -0.0523 -0.3084 10842TIP3 H1 3425 8.680 4.986 1.751 1.5492 2.1684 0.3789 10842TIP3 H2 3426 8.785 5.040 1.657 0.0789 -0.5186 -3.0202 10843TIP3 OH2 3427 4.261 5.322 13.362 0.4447 0.3454 0.6071 10843TIP3 H1 3428 4.324 5.375 13.313 -1.0283 -0.0499 -1.8652 10843TIP3 H2 3429 4.288 5.232 13.346 -0.9141 0.1570 -0.8040 10844TIP3 OH2 3430 1.176 1.253 13.943 0.4647 -0.0834 -0.4727 10844TIP3 H1 3431 1.228 1.319 13.989 -3.1620 3.0392 -0.3857 10844TIP3 H2 3432 1.215 1.250 13.855 0.5680 2.5796 -0.6156 10845TIP3 OH2 3433 3.054 4.184 13.220 -0.2824 -0.3079 -0.2922 10845TIP3 H1 3434 3.033 4.242 13.294 0.6920 -0.1135 -0.1614 10845TIP3 H2 3435 2.980 4.123 13.216 -0.1049 -0.6528 1.1794 10846TIP3 OH2 3436 10.011 8.249 10.942 0.5704 0.4925 -0.2686 10846TIP3 H1 3437 9.975 8.314 10.881 1.6998 0.5771 -0.8701 10846TIP3 H2 3438 9.961 8.262 11.022 -0.6216 0.7015 -1.0194 10847TIP3 OH2 3439 3.187 3.523 11.685 -0.2094 0.0871 0.0922 10847TIP3 H1 3440 3.148 3.562 11.607 -0.0098 -0.0402 -0.0730 10847TIP3 H2 3441 3.209 3.598 11.741 -0.6347 0.1623 0.1616 10848TIP3 OH2 3442 8.550 4.088 3.898 -0.3869 -0.1792 0.0436 10848TIP3 H1 3443 8.629 4.132 3.927 0.4300 -0.6917 -1.3141 10848TIP3 H2 3444 8.487 4.159 3.884 0.3674 0.4084 -0.4677 10849TIP3 OH2 3445 7.528 12.043 0.695 0.1586 0.2920 -0.1470 10849TIP3 H1 3446 7.623 12.035 0.685 0.1092 -0.0568 -0.3420 10849TIP3 H2 3447 7.512 0.014 0.692 1.0513 0.8621 4.7498 10850TIP3 OH2 3448 7.922 2.215 13.586 0.5132 -0.1773 0.0381 10850TIP3 H1 3449 7.948 2.135 13.541 1.9282 0.2564 0.0399 10850TIP3 H2 3450 7.862 2.258 13.525 -0.7504 -1.5048 0.3011 10851TIP3 OH2 3451 10.815 8.685 2.152 -0.3761 -0.4101 0.0030 10851TIP3 H1 3452 10.749 8.730 2.204 2.1721 1.9305 1.5116 10851TIP3 H2 3453 10.814 8.730 2.068 -0.8307 -0.5213 -0.0522 10852TIP3 OH2 3454 7.307 2.439 4.118 0.6940 0.0986 0.0100 10852TIP3 H1 3455 7.281 2.391 4.039 -0.1624 0.9927 -0.2806 10852TIP3 H2 3456 7.370 2.504 4.087 1.4421 -0.4654 0.3143 10853TIP3 OH2 3457 0.898 5.821 4.614 -0.1631 0.7893 0.2424 10853TIP3 H1 3458 0.973 5.845 4.561 0.0249 0.8133 0.5152 10853TIP3 H2 3459 0.824 5.863 4.571 -0.1699 -0.0250 -0.5753 10854TIP3 OH2 3460 2.656 9.422 13.057 -0.1595 -0.1040 -0.1064 10854TIP3 H1 3461 2.711 9.497 13.079 0.5956 -0.9403 0.9851 10854TIP3 H2 3462 2.688 9.393 12.971 -0.3885 0.7381 -0.4871 10855TIP3 OH2 3463 6.515 2.489 13.276 -0.0590 -0.2290 0.1392 10855TIP3 H1 3464 6.521 2.429 13.202 0.2870 -1.6694 1.2888 10855TIP3 H2 3465 6.577 2.454 13.341 0.0590 1.2964 0.9045 10856TIP3 OH2 3466 11.563 7.946 11.229 0.2796 -0.4732 0.4886 10856TIP3 H1 3467 11.546 8.040 11.229 -3.5912 -0.9919 -1.0173 10856TIP3 H2 3468 11.538 7.917 11.316 0.8511 -0.1996 0.7466 10857TIP3 OH2 3469 0.749 1.759 15.189 -1.1204 0.0165 0.3236 10857TIP3 H1 3470 0.732 1.720 15.275 1.0533 -0.2279 0.7223 10857TIP3 H2 3471 0.816 1.826 15.206 0.0401 -0.6665 -1.2750 10858TIP3 OH2 3472 8.779 7.748 12.227 0.3629 -0.3824 0.2759 10858TIP3 H1 3473 8.819 7.804 12.294 -1.1889 -0.0445 0.9564 10858TIP3 H2 3474 8.769 7.663 12.270 -2.2401 0.2886 1.1466 10859TIP3 OH2 3475 8.649 4.925 3.789 -0.1661 -0.0621 -0.1125 10859TIP3 H1 3476 8.642 5.020 3.801 -1.0185 0.0329 -1.2709 10859TIP3 H2 3477 8.595 4.888 3.860 -0.0488 0.3127 0.1782 10860TIP3 OH2 3478 4.256 2.300 12.488 -0.0415 -0.5052 0.1638 10860TIP3 H1 3479 4.211 2.321 12.406 0.4565 0.5869 0.1541 10860TIP3 H2 3480 4.349 2.316 12.468 0.0267 0.3088 1.1047 10861TIP3 OH2 3481 1.326 3.907 0.671 -0.1079 -0.3431 -0.0053 10861TIP3 H1 3482 1.295 3.874 0.586 0.6610 1.0433 -0.8747 10861TIP3 H2 3483 1.263 3.874 0.735 -1.0870 -0.8704 -1.2012 10862TIP3 OH2 3484 10.534 7.253 2.450 0.1609 0.0166 -0.2843 10862TIP3 H1 3485 10.566 7.286 2.366 1.4121 2.8251 1.1787 10862TIP3 H2 3486 10.609 7.208 2.488 -0.2007 -0.6343 -0.3072 10863TIP3 OH2 3487 10.039 3.548 5.614 0.0356 0.2107 0.1713 10863TIP3 H1 3488 10.063 3.456 5.602 -1.1879 -0.1866 0.6817 10863TIP3 H2 3489 10.107 3.583 5.673 0.2566 -0.4734 0.3289 10864TIP3 OH2 3490 2.037 2.537 0.123 0.2574 -0.3139 0.1481 10864TIP3 H1 3491 2.119 2.575 0.092 -0.1529 -0.4448 -1.1546 10864TIP3 H2 3492 2.000 2.493 0.047 -1.3041 0.2166 0.5601 10865TIP3 OH2 3493 0.704 2.953 11.521 0.5476 0.2014 0.1690 10865TIP3 H1 3494 0.747 2.929 11.603 0.2945 0.4250 0.3694 10865TIP3 H2 3495 0.744 2.896 11.455 0.4021 -0.3320 0.5323 10866TIP3 OH2 3496 11.617 8.346 11.199 -0.1555 0.1295 -0.1260 10866TIP3 H1 3497 11.561 8.281 11.155 0.2545 -0.3204 0.0116 10866TIP3 H2 3498 11.705 8.310 11.192 0.2050 1.1056 -0.8263 10867TIP3 OH2 3499 12.015 2.118 3.649 -0.0866 0.3538 -0.2578 10867TIP3 H1 3500 11.955 2.043 3.643 -1.2880 1.3423 -0.9732 10867TIP3 H2 3501 12.084 2.099 3.585 0.1443 -0.5832 0.2510 10868TIP3 OH2 3502 3.055 2.363 4.885 -0.3273 0.1533 -0.4025 10868TIP3 H1 3503 2.966 2.379 4.916 -0.1046 -0.3526 0.5226 10868TIP3 H2 3504 3.101 2.446 4.899 -0.2697 -0.0226 0.5132 10869TIP3 OH2 3505 7.206 10.791 13.521 0.0423 0.0055 -0.2081 10869TIP3 H1 3506 7.120 10.778 13.482 0.1813 0.3281 -0.6333 10869TIP3 H2 3507 7.256 10.714 13.495 -0.4688 -0.7917 1.0647 10870TIP3 OH2 3508 2.630 3.000 10.461 -0.1653 -0.5279 0.0306 10870TIP3 H1 3509 2.597 3.064 10.523 -1.4752 -2.1989 1.1341 10870TIP3 H2 3510 2.581 3.017 10.380 0.8737 1.0426 -0.3153 10871TIP3 OH2 3511 2.620 6.818 1.651 0.1077 -0.3823 -0.2500 10871TIP3 H1 3512 2.556 6.748 1.660 0.4703 -0.8083 -0.8827 10871TIP3 H2 3513 2.590 6.869 1.575 0.4967 -0.5745 -0.5402 10872TIP3 OH2 3514 1.293 3.775 2.189 -0.1302 0.7307 0.1364 10872TIP3 H1 3515 1.303 3.708 2.122 2.0381 0.6303 0.4977 10872TIP3 H2 3516 1.202 3.766 2.219 -0.1646 -1.4187 -0.4614 10873TIP3 OH2 3517 11.419 4.540 5.018 0.3505 0.0241 -0.0714 10873TIP3 H1 3518 11.495 4.484 5.000 0.7482 0.6725 -0.4549 10873TIP3 H2 3519 11.427 4.612 4.955 -0.2367 0.4328 0.3128 10874TIP3 OH2 3520 4.409 7.781 3.811 0.1786 0.0254 0.1804 10874TIP3 H1 3521 4.362 7.792 3.728 -0.6736 0.3391 0.6883 10874TIP3 H2 3522 4.413 7.686 3.824 0.8934 -0.0449 -0.5359 10875TIP3 OH2 3523 1.644 2.080 12.632 -0.0688 0.1474 -0.1926 10875TIP3 H1 3524 1.559 2.124 12.628 -0.1386 0.0109 -0.2112 10875TIP3 H2 3525 1.670 2.087 12.724 -2.6287 -4.5330 1.2092 10876TIP3 OH2 3526 0.026 9.907 5.782 0.2773 -0.2052 -0.3459 10876TIP3 H1 3527 12.082 9.970 5.805 -2.1584 -1.8953 -2.3503 10876TIP3 H2 3528 0.044 9.860 5.864 0.2112 1.3155 0.5671 10877TIP3 OH2 3529 0.203 3.602 13.310 0.4418 -0.4640 -0.0278 10877TIP3 H1 3530 0.233 3.693 13.312 -0.8119 0.2383 -4.1070 10877TIP3 H2 3531 0.283 3.550 13.314 1.9146 1.1505 -3.7611 10878TIP3 OH2 3532 0.696 6.271 13.108 -0.0160 0.2983 -0.6664 10878TIP3 H1 3533 0.678 6.178 13.120 -0.1896 0.3259 -0.7071 10878TIP3 H2 3534 0.787 6.282 13.134 -0.4833 0.4368 1.0027 10879TIP3 OH2 3535 11.150 10.786 11.666 0.3776 -0.1284 -0.4077 10879TIP3 H1 3536 11.086 10.846 11.703 1.4862 1.6674 -1.2761 10879TIP3 H2 3537 11.159 10.716 11.731 0.0948 1.3781 1.3229 10880TIP3 OH2 3538 7.495 9.030 13.428 0.6762 0.2090 0.1876 10880TIP3 H1 3539 7.507 9.052 13.336 0.5395 2.4151 0.6234 10880TIP3 H2 3540 7.560 9.083 13.474 1.0225 -1.1617 1.3475 10881TIP3 OH2 3541 6.865 5.839 13.123 -0.4490 0.0671 -0.4521 10881TIP3 H1 3542 6.891 5.877 13.207 -0.8987 0.4145 -0.4625 10881TIP3 H2 3543 6.860 5.745 13.140 2.1001 -0.2007 -0.8071 10882TIP3 OH2 3544 0.946 11.500 0.799 -0.7658 0.6818 -0.0342 10882TIP3 H1 3545 1.018 11.495 0.861 -0.1973 0.3228 -0.7022 10882TIP3 H2 3546 0.972 11.570 0.738 0.7331 -1.6766 -2.3277 10883TIP3 OH2 3547 2.578 1.841 14.585 -0.1313 -0.1936 0.0676 10883TIP3 H1 3548 2.659 1.809 14.624 0.0612 0.2329 0.0202 10883TIP3 H2 3549 2.605 1.875 14.500 0.5579 4.4519 1.8710 10884TIP3 OH2 3550 4.515 1.847 10.957 0.3287 0.3770 0.1171 10884TIP3 H1 3551 4.569 1.846 11.036 -1.2269 0.8186 1.2330 10884TIP3 H2 3552 4.437 1.896 10.982 -0.1229 0.6970 -1.7697 10885TIP3 OH2 3553 6.494 2.712 11.368 -0.0054 0.2996 -0.0778 10885TIP3 H1 3554 6.517 2.703 11.460 -1.8989 -0.0870 0.4087 10885TIP3 H2 3555 6.450 2.797 11.362 -2.3727 -0.8220 0.0211 10886TIP3 OH2 3556 5.750 6.614 12.759 -0.5866 0.0513 -0.6891 10886TIP3 H1 3557 5.719 6.674 12.692 0.1534 0.0870 -1.0108 10886TIP3 H2 3558 5.723 6.653 12.842 -0.6794 0.4946 -0.9267 10887TIP3 OH2 3559 0.469 8.878 0.120 0.3505 0.1372 -0.4296 10887TIP3 H1 3560 0.473 8.936 0.196 -0.8971 -1.0122 0.5556 10887TIP3 H2 3561 0.444 8.793 0.155 1.2505 -0.8056 -1.9554 10888TIP3 OH2 3562 6.685 10.564 3.395 -0.0775 -0.2004 -0.2114 10888TIP3 H1 3563 6.744 10.526 3.330 0.0176 -0.1301 -0.1670 10888TIP3 H2 3564 6.598 10.537 3.367 -0.1563 0.9420 -1.1340 10889TIP3 OH2 3565 0.552 7.492 3.175 0.8475 0.7849 -0.0792 10889TIP3 H1 3566 0.478 7.505 3.234 0.5545 1.0736 -0.5044 10889TIP3 H2 3567 0.582 7.403 3.193 0.8913 0.9341 0.6463 10890TIP3 OH2 3568 3.930 3.157 13.753 0.5812 0.5763 0.0523 10890TIP3 H1 3569 4.010 3.105 13.743 0.1385 -0.3146 0.9009 10890TIP3 H2 3570 3.880 3.141 13.673 0.8084 0.3310 -0.0423 10891TIP3 OH2 3571 10.492 10.402 5.408 -0.3621 -0.0981 0.2297 10891TIP3 H1 3572 10.563 10.338 5.408 0.3660 0.6668 -0.9062 10891TIP3 H2 3573 10.451 10.392 5.494 0.9809 -0.7168 0.8366 10892TIP3 OH2 3574 12.112 0.668 15.315 -0.0127 0.0500 -0.7678 10892TIP3 H1 3575 12.032 0.624 15.344 -0.9454 0.9370 -1.9034 10892TIP3 H2 3576 0.019 0.616 15.241 -1.2540 1.3498 -2.2720 10893TIP3 OH2 3577 1.127 3.649 12.242 -0.2699 -0.3519 -0.1490 10893TIP3 H1 3578 1.147 3.649 12.148 1.3744 -0.9424 0.1645 10893TIP3 H2 3579 1.211 3.667 12.285 -1.3023 1.5805 1.1880 10894TIP3 OH2 3580 3.972 7.728 14.965 -0.2030 0.1343 0.0221 10894TIP3 H1 3581 3.952 7.720 14.871 -2.2706 0.6184 0.3805 10894TIP3 H2 3582 3.939 7.815 14.989 -1.6414 -0.7884 1.6136 10895TIP3 OH2 3583 5.828 0.046 11.050 -0.5991 0.0779 0.3649 10895TIP3 H1 3584 5.817 0.129 11.003 -1.0887 0.2286 0.7319 10895TIP3 H2 3585 5.796 12.103 10.989 2.1041 -0.1468 -0.9248 10896TIP3 OH2 3586 11.915 0.815 5.521 -0.1240 0.5186 -0.2708 10896TIP3 H1 3587 11.828 0.832 5.556 0.5912 -0.3453 2.1147 10896TIP3 H2 3588 11.960 0.767 5.590 1.9490 0.0752 -1.8162 10897TIP3 OH2 3589 1.598 5.622 13.554 -0.4545 -0.0049 0.4022 10897TIP3 H1 3590 1.604 5.543 13.502 -0.3823 0.4178 -0.2459 10897TIP3 H2 3591 1.537 5.678 13.507 0.9537 1.0949 -0.2006 10898TIP3 OH2 3592 7.717 8.235 10.379 -0.3918 0.1086 0.4310 10898TIP3 H1 3593 7.763 8.153 10.394 0.5602 0.1700 -1.7816 10898TIP3 H2 3594 7.624 8.213 10.393 -0.3537 -1.8419 -1.7504 10899TIP3 OH2 3595 9.533 2.039 2.359 0.0493 0.2007 0.4292 10899TIP3 H1 3596 9.537 2.035 2.454 -0.8030 -1.6481 0.4404 10899TIP3 H2 3597 9.509 1.950 2.333 -1.3660 1.0686 -1.4218 10900TIP3 OH2 3598 4.946 9.835 3.211 0.3064 -0.7459 0.8460 10900TIP3 H1 3599 5.021 9.872 3.256 1.0101 -1.0359 -0.0662 10900TIP3 H2 3600 4.870 9.864 3.262 0.8042 1.8287 0.2717 10901TIP3 OH2 3601 6.234 0.608 11.173 0.0104 -0.1038 -0.5858 10901TIP3 H1 3602 6.280 0.532 11.137 -0.0087 0.5532 -2.0734 10901TIP3 H2 3603 6.265 0.681 11.120 -2.3472 0.4477 -1.3441 10902TIP3 OH2 3604 0.420 10.749 14.087 -0.2497 0.1071 0.0482 10902TIP3 H1 3605 0.355 10.779 14.151 0.2381 -0.9509 1.0789 10902TIP3 H2 3606 0.406 10.805 14.011 -1.7999 0.4721 0.5555 10903TIP3 OH2 3607 12.030 9.111 4.388 -0.0355 0.1549 -0.3841 10903TIP3 H1 3608 11.942 9.096 4.422 0.2812 1.3446 1.0589 10903TIP3 H2 3609 12.083 9.041 4.427 -0.1331 0.0643 -0.4124 10904TIP3 OH2 3610 2.513 3.037 5.220 0.4802 0.0135 0.3397 10904TIP3 H1 3611 2.516 2.987 5.301 1.3906 -0.5167 -0.0192 10904TIP3 H2 3612 2.562 3.117 5.239 -0.7774 0.7084 0.8386 10905TIP3 OH2 3613 8.163 3.752 3.872 -0.4539 -0.1449 -0.1515 10905TIP3 H1 3614 8.178 3.835 3.917 -0.8141 0.0185 -0.3265 10905TIP3 H2 3615 8.141 3.777 3.782 -2.3207 -0.3259 0.2102 10906TIP3 OH2 3616 5.807 3.579 5.535 0.4652 -0.2612 -0.4081 10906TIP3 H1 3617 5.734 3.517 5.540 -0.4802 0.8209 -0.2786 10906TIP3 H2 3618 5.855 3.568 5.617 -2.0114 1.8901 1.5107 10907TIP3 OH2 3619 11.817 11.297 9.819 -0.1857 0.0943 -0.2799 10907TIP3 H1 3620 11.882 11.255 9.763 -0.1148 1.3876 -1.2393 10907TIP3 H2 3621 11.821 11.249 9.902 -1.0534 -2.6014 -1.6807 10908TIP3 OH2 3622 5.886 3.260 14.233 0.2201 0.1096 0.2948 10908TIP3 H1 3623 5.908 3.349 14.259 0.3919 -0.2125 1.2643 10908TIP3 H2 3624 5.937 3.245 14.153 1.5001 0.2971 1.0464 10909TIP3 OH2 3625 6.401 9.654 11.422 -0.3743 0.1776 0.2148 10909TIP3 H1 3626 6.487 9.616 11.403 -0.3777 1.1262 -1.9735 10909TIP3 H2 3627 6.348 9.634 11.345 -1.3849 1.6571 0.4788 10910TIP3 OH2 3628 11.497 5.302 2.967 1.0218 -0.1723 0.2921 10910TIP3 H1 3629 11.530 5.354 2.894 0.1914 -0.1155 -0.0559 10910TIP3 H2 3630 11.511 5.357 3.044 2.0529 -0.3002 0.2060 10911TIP3 OH2 3631 3.941 4.446 10.959 0.2444 -0.0506 -0.5181 10911TIP3 H1 3632 3.940 4.469 11.052 0.7899 -1.1708 -0.2179 10911TIP3 H2 3633 3.853 4.413 10.941 0.0202 0.5286 -0.5040 10912TIP3 OH2 3634 1.631 9.945 3.711 -0.3310 0.1748 0.1181 10912TIP3 H1 3635 1.561 9.918 3.771 -0.7910 -0.7893 -0.8387 10912TIP3 H2 3636 1.586 9.994 3.642 -0.0090 -0.0897 -0.2805 10913TIP3 OH2 3637 9.852 9.987 13.590 -0.1090 -0.2186 0.0195 10913TIP3 H1 3638 9.816 10.070 13.620 2.0553 0.4323 1.0257 10913TIP3 H2 3639 9.816 9.975 13.502 -1.1555 1.3163 0.2144 10914TIP3 OH2 3640 5.277 8.303 10.850 -0.3718 -0.6805 0.3327 10914TIP3 H1 3641 5.185 8.278 10.836 0.1775 -1.5786 -2.1171 10914TIP3 H2 3642 5.282 8.393 10.820 -0.4862 -0.5711 0.6383 10915TIP3 OH2 3643 11.995 9.025 5.808 -0.4043 0.5154 -0.1651 10915TIP3 H1 3644 12.035 9.028 5.895 -0.9425 1.8925 0.0483 10915TIP3 H2 3645 12.034 9.099 5.761 -0.5141 0.0993 -0.9369 10916TIP3 OH2 3646 10.516 2.113 0.844 -0.0000 -0.1814 -0.2972 10916TIP3 H1 3647 10.447 2.053 0.871 0.4250 -0.6377 -0.2196 10916TIP3 H2 3648 10.589 2.057 0.819 0.2797 0.2917 -0.5675 10917TIP3 OH2 3649 8.741 10.960 4.249 -0.4773 -0.1177 -0.1495 10917TIP3 H1 3650 8.817 10.996 4.203 -1.6962 1.3824 -1.0742 10917TIP3 H2 3651 8.701 10.900 4.187 -0.6386 -0.0960 -0.0684 10918TIP3 OH2 3652 3.816 10.846 12.032 -0.3368 0.1038 0.0135 10918TIP3 H1 3653 3.815 10.916 11.966 -1.2321 -0.5412 -0.6806 10918TIP3 H2 3654 3.775 10.885 12.109 0.0344 0.6326 -0.0485 10919TIP3 OH2 3655 6.933 3.796 11.199 0.1840 0.2418 -0.1844 10919TIP3 H1 3656 6.877 3.847 11.257 0.2766 1.0137 -0.7459 10919TIP3 H2 3657 6.878 3.777 11.123 -0.8533 -3.1325 1.2295 10920TIP3 OH2 3658 3.701 8.755 11.379 0.6566 0.2789 0.9482 10920TIP3 H1 3659 3.669 8.672 11.414 -0.7793 1.0683 1.6041 10920TIP3 H2 3660 3.775 8.777 11.435 0.7893 -0.3502 1.0338 10921TIP3 OH2 3661 7.552 8.592 0.221 0.0010 0.2705 -0.2194 10921TIP3 H1 3662 7.615 8.596 0.292 -1.5885 1.4452 1.2029 10921TIP3 H2 3663 7.488 8.527 0.249 0.2870 -0.5553 -1.4168 10922TIP3 OH2 3664 8.957 9.596 9.499 0.0188 0.5881 0.6933 10922TIP3 H1 3665 8.862 9.588 9.504 -0.0512 1.1061 0.3551 10922TIP3 H2 3666 8.991 9.526 9.554 -0.5482 -0.3244 -0.0803 10923TIP3 OH2 3667 11.427 7.881 4.656 -0.1894 0.6077 0.1617 10923TIP3 H1 3668 11.339 7.857 4.628 0.1819 0.1220 -0.6204 10923TIP3 H2 3669 11.447 7.822 4.728 -1.4716 2.4035 2.1077 10924TIP3 OH2 3670 10.640 6.922 13.704 -0.3080 -0.4144 -0.1877 10924TIP3 H1 3671 10.608 6.855 13.644 0.1998 -0.6922 -0.1562 10924TIP3 H2 3672 10.574 6.926 13.773 0.2288 -1.7359 0.4384 10925TIP3 OH2 3673 4.333 6.640 13.273 0.7125 0.3972 0.2276 10925TIP3 H1 3674 4.423 6.641 13.305 0.5295 1.0389 0.7568 10925TIP3 H2 3675 4.321 6.552 13.236 1.1524 -0.1646 1.3497 10926TIP3 OH2 3676 2.985 1.859 11.489 0.4290 0.4701 -0.3437 10926TIP3 H1 3677 2.998 1.940 11.538 -0.5242 1.6983 -1.9941 10926TIP3 H2 3678 2.906 1.875 11.437 0.2077 -1.5365 -0.7160 10927TIP3 OH2 3679 10.023 11.081 0.495 -0.1527 0.3746 0.5396 10927TIP3 H1 3680 10.109 11.048 0.468 -0.0432 0.4480 0.7904 10927TIP3 H2 3681 10.031 11.092 0.590 -0.4189 0.4425 0.5538 10928TIP3 OH2 3682 10.881 10.695 10.250 0.3753 -0.1306 0.2681 10928TIP3 H1 3683 10.802 10.744 10.226 -0.1660 -1.3988 -0.6355 10928TIP3 H2 3684 10.950 10.761 10.250 -0.7989 1.1996 1.9846 10929TIP3 OH2 3685 9.020 9.142 13.054 -0.0322 0.3987 -0.2713 10929TIP3 H1 3686 9.050 9.079 13.120 -0.5176 0.0989 -0.3332 10929TIP3 H2 3687 8.987 9.216 13.105 -2.0981 -0.5825 -0.0939 10930TIP3 OH2 3688 3.158 8.360 1.064 -0.2013 0.1388 0.3290 10930TIP3 H1 3689 3.135 8.430 1.125 -0.0578 -0.1189 0.6865 10930TIP3 H2 3690 3.238 8.390 1.022 -0.2752 0.2965 0.2978 10931TIP3 OH2 3691 11.628 11.600 12.542 0.6222 -0.3330 -0.0266 10931TIP3 H1 3692 11.658 11.682 12.582 0.4154 0.5235 -1.5515 10931TIP3 H2 3693 11.568 11.628 12.473 0.5096 -1.7754 -0.5332 10932TIP3 OH2 3694 2.008 10.615 3.794 0.1484 -0.5150 0.4505 10932TIP3 H1 3695 1.913 10.623 3.781 -0.2454 -2.7437 1.4819 10932TIP3 H2 3696 2.036 10.547 3.732 1.0673 0.0552 0.2211 10933TIP3 OH2 3697 10.189 11.591 14.220 0.0275 0.1932 -0.4051 10933TIP3 H1 3698 10.235 11.553 14.295 3.0697 -1.6207 -2.9536 10933TIP3 H2 3699 10.107 11.543 14.215 0.5755 -0.9115 0.7297 10934TIP3 OH2 3700 11.987 11.286 0.379 -0.4671 -0.0055 -0.0859 10934TIP3 H1 3701 12.008 11.376 0.355 -1.5339 0.1315 -0.5849 10934TIP3 H2 3702 11.974 11.288 0.474 -0.1572 0.2932 -0.0488 10935TIP3 OH2 3703 8.282 3.597 10.709 -0.2980 0.1439 0.2242 10935TIP3 H1 3704 8.224 3.535 10.752 1.3063 -1.2171 0.5529 10935TIP3 H2 3705 8.365 3.588 10.756 0.8844 0.1948 -1.7541 10936TIP3 OH2 3706 3.508 1.857 10.228 0.0154 -0.7358 0.3451 10936TIP3 H1 3707 3.431 1.818 10.186 -0.5876 0.1976 0.5593 10936TIP3 H2 3708 3.524 1.801 10.304 -1.4672 0.0008 1.2392 10937TIP3 OH2 3709 3.099 2.528 10.011 0.6529 0.7802 -0.2002 10937TIP3 H1 3710 3.095 2.443 9.967 -0.6765 0.1358 1.0761 10937TIP3 H2 3711 3.012 2.566 9.999 -0.2477 0.0084 2.7847 10938TIP3 OH2 3712 11.110 7.668 13.968 0.1484 -0.0542 0.9421 10938TIP3 H1 3713 11.148 7.646 14.053 1.4755 -0.0133 0.3840 10938TIP3 H2 3714 11.176 7.640 13.904 0.1743 1.9287 0.0159 10939TIP3 OH2 3715 6.026 8.773 0.771 0.0056 -0.3749 0.3231 10939TIP3 H1 3716 6.115 8.783 0.804 0.4244 -1.5314 -0.3766 10939TIP3 H2 3717 6.018 8.679 0.753 -1.6609 -0.4396 1.2240 10940TIP3 OH2 3718 8.959 1.337 13.399 -0.0010 -0.1969 0.2498 10940TIP3 H1 3719 8.999 1.403 13.342 2.2065 0.2600 2.1355 10940TIP3 H2 3720 8.865 1.349 13.388 0.3433 1.3304 -1.5966 10941TIP3 OH2 3721 9.035 4.803 3.700 0.3115 -0.4191 -0.2066 10941TIP3 H1 3722 8.959 4.824 3.647 1.5539 1.1939 -1.4221 10941TIP3 H2 3723 9.013 4.719 3.740 -1.2972 -0.9390 -2.0375 10942TIP3 OH2 3724 6.585 11.759 13.202 0.0501 -0.2559 0.5027 10942TIP3 H1 3725 6.646 11.831 13.185 1.2003 -1.0495 1.1577 10942TIP3 H2 3726 6.600 11.736 13.293 -0.2463 -1.3724 0.2830 10943TIP3 OH2 3727 1.238 4.759 11.883 -0.6908 -0.0191 -0.3080 10943TIP3 H1 3728 1.265 4.822 11.950 -0.2478 -1.4913 0.9638 10943TIP3 H2 3729 1.142 4.757 11.890 -0.8035 1.2805 -1.1264 10944TIP3 OH2 3730 11.620 7.922 13.316 -0.3222 0.0065 -0.1557 10944TIP3 H1 3731 11.634 7.956 13.404 -0.3310 -0.6217 0.0886 10944TIP3 H2 3732 11.613 7.827 13.327 0.5535 -0.1661 -0.9305 10945TIP3 OH2 3733 9.471 7.456 11.937 0.1256 -0.2374 0.4859 10945TIP3 H1 3734 9.447 7.458 12.029 1.4823 0.9159 0.8628 10945TIP3 H2 3735 9.438 7.539 11.901 1.4251 0.3094 0.4769 10946TIP3 OH2 3736 1.618 10.831 12.123 0.1620 0.2365 -0.4870 10946TIP3 H1 3737 1.556 10.852 12.053 -1.1814 -0.3789 0.4672 10946TIP3 H2 3738 1.646 10.916 12.156 -0.5136 0.5361 -0.6568 10947TIP3 OH2 3739 7.781 8.025 13.592 -0.1382 0.0161 -0.0407 10947TIP3 H1 3740 7.735 7.943 13.614 -1.2160 0.7055 0.3748 10947TIP3 H2 3741 7.783 8.073 13.675 -1.9251 1.5419 -0.8163 10948TIP3 OH2 3742 6.403 4.647 13.259 -0.0605 0.0977 0.0657 10948TIP3 H1 3743 6.387 4.569 13.205 -0.1370 0.0509 0.1565 10948TIP3 H2 3744 6.487 4.681 13.228 1.1829 -1.3703 1.6328 10949TIP3 OH2 3745 2.897 9.011 10.548 -0.0809 0.7813 0.0888 10949TIP3 H1 3746 2.826 9.032 10.609 -1.2275 -2.3626 0.0396 10949TIP3 H2 3747 2.855 9.013 10.462 -0.5186 -2.0788 0.1384 10950TIP3 OH2 3748 6.617 5.910 0.130 -0.1325 0.0639 0.0284 10950TIP3 H1 3749 6.556 5.971 0.090 -0.8037 0.0928 1.0445 10950TIP3 H2 3750 6.648 5.956 0.209 -0.2725 -0.7008 0.5375 10951TIP3 OH2 3751 6.798 0.171 8.528 0.3342 -0.0694 -0.3109 10951TIP3 H1 3752 6.860 0.134 8.591 0.4104 2.0878 0.9899 10951TIP3 H2 3753 6.720 0.115 8.536 0.1505 0.4204 2.1441 10952TIP3 OH2 3754 5.753 10.855 13.663 -0.5196 -0.0669 0.1775 10952TIP3 H1 3755 5.718 10.766 13.660 -0.1435 -0.2230 0.2871 10952TIP3 H2 3756 5.678 10.911 13.644 -0.7934 -0.4005 0.2596 10953TIP3 OH2 3757 6.563 6.923 11.990 -0.4717 0.1705 0.0987 10953TIP3 H1 3758 6.568 6.871 12.070 -0.1456 -1.2813 -0.8256 10953TIP3 H2 3759 6.635 6.985 11.996 -0.1609 -0.2451 0.7111 10954TIP3 OH2 3760 0.184 6.065 0.874 -0.6882 -0.6188 -0.4584 10954TIP3 H1 3761 0.275 6.086 0.895 -0.5287 -1.1621 -0.6112 10954TIP3 H2 3762 0.177 5.971 0.887 -1.1087 -0.6521 -0.9096 10955TIP3 OH2 3763 1.441 4.398 5.185 0.9061 -0.0540 -0.3152 10955TIP3 H1 3764 1.536 4.393 5.169 1.0317 1.0545 0.0250 10955TIP3 H2 3765 1.420 4.315 5.227 1.8869 0.0243 0.3592 10956TIP3 OH2 3766 4.936 2.029 3.481 -0.3102 0.6036 0.0099 10956TIP3 H1 3767 4.955 1.954 3.537 -1.2419 -0.2333 -0.7480 10956TIP3 H2 3768 4.946 1.995 3.392 -0.6184 1.4159 -0.3412 10957TIP3 OH2 3769 7.290 10.583 12.389 -0.0229 -0.1557 0.4297 10957TIP3 H1 3770 7.321 10.653 12.331 -0.4789 0.3466 0.7817 10957TIP3 H2 3771 7.199 10.605 12.407 0.1441 -0.2391 1.4205 10958TIP3 OH2 3772 8.279 0.448 0.619 0.0096 0.6109 0.0653 10958TIP3 H1 3773 8.325 0.478 0.541 1.6346 0.8019 1.0468 10958TIP3 H2 3774 8.330 0.373 0.649 -0.3120 0.8223 1.1863 10959TIP3 OH2 3775 0.008 2.254 3.048 -0.3227 -0.0652 0.4390 10959TIP3 H1 3776 0.049 2.204 3.119 -2.0735 -1.1716 0.7105 10959TIP3 H2 3777 12.073 2.192 3.005 -1.4729 1.3577 -0.1271 10960TIP3 OH2 3778 0.298 10.142 6.344 -0.1135 0.1777 -0.4909 10960TIP3 H1 3779 0.274 10.089 6.268 1.8533 -1.3295 -0.1274 10960TIP3 H2 3780 0.242 10.109 6.415 -0.1855 -0.1359 -0.6942 10961TIP3 OH2 3781 7.090 3.631 3.209 -0.1356 -0.1263 0.6252 10961TIP3 H1 3782 7.059 3.696 3.145 -1.7289 -2.2844 -0.9640 10961TIP3 H2 3783 7.178 3.609 3.180 -0.7624 -0.9304 -0.8008 10962TIP3 OH2 3784 3.736 1.697 5.091 -0.9878 0.8069 1.0183 10962TIP3 H1 3785 3.663 1.704 5.152 -1.2521 -0.9990 0.9587 10962TIP3 H2 3786 3.695 1.693 5.005 -0.7230 1.2121 0.8672 10963TIP3 OH2 3787 7.466 0.201 0.617 0.0818 0.1793 0.8375 10963TIP3 H1 3788 7.422 0.257 0.552 0.2843 1.1034 1.4731 10963TIP3 H2 3789 7.498 0.262 0.684 1.7694 -0.5292 0.7295 10964TIP3 OH2 3790 2.888 8.964 12.084 -0.1746 -0.5824 -0.0615 10964TIP3 H1 3791 2.904 9.026 12.013 -0.5631 -0.7514 -0.2974 10964TIP3 H2 3792 2.915 8.879 12.049 0.0940 -0.5919 0.1635 10965TIP3 OH2 3793 11.627 10.315 3.480 0.2906 -0.5448 -0.5217 10965TIP3 H1 3794 11.682 10.307 3.558 -0.3293 -0.9414 -0.1165 10965TIP3 H2 3795 11.546 10.269 3.503 -0.2208 0.0404 -1.1029 10966TIP3 OH2 3796 10.302 7.007 10.007 0.0961 0.2696 0.4344 10966TIP3 H1 3797 10.391 7.021 9.973 0.4161 1.9529 1.8191 10966TIP3 H2 3798 10.302 7.050 10.092 -1.2451 -2.1519 1.7359 10967TIP3 OH2 3799 9.600 4.607 10.437 -0.3846 0.5939 0.1588 10967TIP3 H1 3800 9.591 4.610 10.342 -0.9763 -0.6403 0.1670 10967TIP3 H2 3801 9.672 4.668 10.456 -0.8303 1.4964 -0.9897 10968TIP3 OH2 3802 6.973 3.234 13.863 0.2392 0.0113 -0.0512 10968TIP3 H1 3803 6.882 3.205 13.856 0.0443 0.2913 1.2101 10968TIP3 H2 3804 7.011 3.181 13.933 1.1673 -0.3694 -0.8164 10969TIP3 OH2 3805 1.322 2.376 10.673 -0.3766 0.9055 -0.3061 10969TIP3 H1 3806 1.360 2.336 10.751 0.2872 0.7063 -0.7271 10969TIP3 H2 3807 1.294 2.302 10.619 -2.5019 1.0452 0.5252 10970TIP3 OH2 3808 7.176 2.841 1.088 0.7151 0.0598 0.5806 10970TIP3 H1 3809 7.117 2.906 1.049 -1.5344 -1.3671 1.4404 10970TIP3 H2 3810 7.177 2.768 1.026 2.3916 0.4037 0.1328 10971TIP3 OH2 3811 12.114 0.410 3.377 0.4255 0.1417 -0.4378 10971TIP3 H1 3812 12.093 0.503 3.368 1.4289 0.4993 0.6869 10971TIP3 H2 3813 12.065 0.368 3.306 -0.0105 1.5218 -0.9992 10972TIP3 OH2 3814 8.408 8.522 2.023 -0.2941 -0.2422 -0.4549 10972TIP3 H1 3815 8.475 8.589 2.009 -0.7201 0.1744 -0.5303 10972TIP3 H2 3816 8.335 8.549 1.967 -0.5640 -0.6320 -0.2937 10973TIP3 OH2 3817 11.753 4.186 3.283 -0.2361 0.6706 0.2404 10973TIP3 H1 3818 11.690 4.190 3.211 0.0275 -0.3760 -0.0612 10973TIP3 H2 3819 11.797 4.102 3.272 0.7770 1.1090 0.8219 10974TIP3 OH2 3820 1.105 4.086 13.531 -0.2311 0.4999 0.0928 10974TIP3 H1 3821 1.062 4.161 13.489 -1.8366 -0.9541 -1.0374 10974TIP3 H2 3822 1.111 4.020 13.462 1.1221 -0.4362 1.0479 10975TIP3 OH2 3823 3.595 2.021 5.226 -0.2806 1.1455 0.2278 10975TIP3 H1 3824 3.559 1.933 5.237 3.8271 -0.5084 3.3260 10975TIP3 H2 3825 3.642 2.018 5.143 0.7465 -0.1089 0.8073 10976TIP3 OH2 3826 10.421 5.882 2.828 0.2529 0.5585 -0.3920 10976TIP3 H1 3827 10.515 5.876 2.811 0.6058 -0.1067 1.5456 10976TIP3 H2 3828 10.407 5.972 2.855 0.2958 0.7057 -0.8557 10977TIP3 OH2 3829 10.742 4.834 1.923 -0.0370 -0.0116 -0.4202 10977TIP3 H1 3830 10.834 4.859 1.928 0.3340 -1.0916 -1.2562 10977TIP3 H2 3831 10.697 4.913 1.895 0.9467 0.0289 -2.0346 10978TIP3 OH2 3832 6.142 7.941 5.391 0.3264 0.6108 -0.0564 10978TIP3 H1 3833 6.089 8.015 5.361 -0.1546 1.0364 1.7184 10978TIP3 H2 3834 6.230 7.978 5.402 0.0409 1.0173 1.0387 10979TIP3 OH2 3835 11.052 10.376 0.744 -0.2696 0.5542 -0.5967 10979TIP3 H1 3836 11.036 10.423 0.825 0.2477 -1.4047 0.7081 10979TIP3 H2 3837 11.044 10.284 0.767 2.0818 -0.1830 -2.2405 10980TIP3 OH2 3838 6.080 3.326 1.485 0.3759 0.4546 -0.2650 10980TIP3 H1 3839 6.040 3.355 1.403 -1.0058 1.1501 0.6170 10980TIP3 H2 3840 6.144 3.394 1.505 -0.3102 1.0598 -0.0532 10981TIP3 OH2 3841 10.851 9.463 1.373 -0.1517 0.1721 0.1340 10981TIP3 H1 3842 10.814 9.388 1.326 -1.9640 0.2066 1.4243 10981TIP3 H2 3843 10.875 9.428 1.459 0.6809 0.6896 0.1250 10982TIP3 OH2 3844 3.328 9.217 11.621 0.4484 -1.0612 0.2105 10982TIP3 H1 3845 3.239 9.198 11.593 0.2400 -1.6566 1.2680 10982TIP3 H2 3846 3.354 9.291 11.566 -0.4577 -1.2896 -0.5546 10983TIP3 OH2 3847 0.124 3.797 11.254 -0.3583 -0.3646 -0.0311 10983TIP3 H1 3848 0.108 3.778 11.161 -0.4358 -1.1912 0.1467 10983TIP3 H2 3849 0.206 3.847 11.254 -0.7875 0.3533 -0.6074 10984TIP3 OH2 3850 2.446 4.778 9.905 0.3684 -0.3332 0.3801 10984TIP3 H1 3851 2.535 4.775 9.871 0.1660 -0.1257 -0.1862 10984TIP3 H2 3852 2.442 4.708 9.970 0.9844 -0.2486 0.5143 10985TIP3 OH2 3853 3.256 11.477 4.311 0.6607 -0.2818 -0.6031 10985TIP3 H1 3854 3.307 11.546 4.267 -0.8903 0.4649 -1.3315 10985TIP3 H2 3855 3.173 11.475 4.263 0.7215 -2.8165 -0.7107 10986TIP3 OH2 3856 3.537 3.284 0.427 0.0567 -0.3909 0.5288 10986TIP3 H1 3857 3.473 3.355 0.425 0.3369 -0.1355 0.5935 10986TIP3 H2 3858 3.499 3.219 0.486 -0.4260 -0.5098 0.0932 10987TIP3 OH2 3859 5.995 1.182 10.887 -0.0692 -0.5511 0.0593 10987TIP3 H1 3860 6.050 1.155 10.813 -0.4841 -1.1601 -0.0332 10987TIP3 H2 3861 5.981 1.101 10.937 1.1580 0.0512 1.4504 10988TIP3 OH2 3862 3.535 10.345 13.596 -0.0112 -0.5145 -0.1292 10988TIP3 H1 3863 3.586 10.389 13.665 0.8087 -0.1718 -0.9353 10988TIP3 H2 3864 3.448 10.386 13.601 -0.1473 -0.9002 1.0676 10989TIP3 OH2 3865 7.480 4.278 15.412 0.1654 0.2295 -0.3292 10989TIP3 H1 3866 7.467 4.371 15.394 -0.5990 -0.1960 -2.1821 10989TIP3 H2 3867 7.572 4.271 15.437 0.4592 1.3747 -1.0174 10990TIP3 OH2 3868 1.388 2.045 3.104 -0.4914 -0.2873 0.1059 10990TIP3 H1 3869 1.475 2.028 3.069 -0.1280 -0.3152 1.0049 10990TIP3 H2 3870 1.328 2.014 3.036 0.1920 -0.9403 -0.2126 10991TIP3 OH2 3871 4.326 6.672 10.833 0.4552 -0.1144 -0.0906 10991TIP3 H1 3872 4.248 6.654 10.886 -0.0055 -2.7248 -1.4657 10991TIP3 H2 3873 4.387 6.602 10.855 1.9540 1.1969 0.0544 10992TIP3 OH2 3874 8.292 5.054 11.783 0.6068 0.5722 -0.2881 10992TIP3 H1 3875 8.371 5.087 11.827 0.6943 1.0656 -0.7966 10992TIP3 H2 3876 8.309 5.071 11.690 0.4891 -0.5828 -0.5273 10993TIP3 OH2 3877 10.798 0.673 12.714 -0.4957 -0.4443 0.7127 10993TIP3 H1 3878 10.886 0.669 12.677 -0.6432 0.5270 0.2399 10993TIP3 H2 3879 10.781 0.766 12.727 -1.8431 -0.5379 -0.1594 10994TIP3 OH2 3880 12.024 0.185 2.279 0.2283 -0.3214 0.0422 10994TIP3 H1 3881 12.000 0.151 2.193 -0.6372 -0.4317 0.3160 10994TIP3 H2 3882 12.046 0.276 2.264 -0.3253 -0.2289 -0.2353 10995TIP3 OH2 3883 0.334 0.621 13.303 -0.4008 -0.5471 0.4460 10995TIP3 H1 3884 0.337 0.714 13.278 -3.5980 -0.8521 -1.6183 10995TIP3 H2 3885 0.381 0.576 13.234 -0.4752 -0.6022 0.4309 10996TIP3 OH2 3886 8.058 4.041 2.965 -0.7004 0.1597 0.0413 10996TIP3 H1 3887 8.029 4.041 3.056 -1.0973 0.3758 -0.0836 10996TIP3 H2 3888 8.072 4.134 2.944 1.2422 0.0053 0.4641 10997TIP3 OH2 3889 11.381 6.629 11.679 -0.0649 -0.3807 -0.5888 10997TIP3 H1 3890 11.286 6.627 11.683 -0.0673 -1.8799 -0.5182 10997TIP3 H2 3891 11.403 6.717 11.650 -1.4676 -0.0050 -0.5661 10998TIP3 OH2 3892 11.024 6.207 4.983 0.5761 -0.0379 0.6564 10998TIP3 H1 3893 11.083 6.152 4.933 -0.4095 -0.8850 0.3861 10998TIP3 H2 3894 11.009 6.283 4.926 0.4131 -0.4226 0.1740 10999TIP3 OH2 3895 2.053 10.511 10.747 -0.1376 -0.5932 0.6866 10999TIP3 H1 3896 1.981 10.467 10.702 0.5871 -0.7828 -0.3226 10999TIP3 H2 3897 2.010 10.576 10.803 -1.0530 0.8736 -1.5778 11000TIP3 OH2 3898 10.591 7.530 1.291 0.3451 0.0792 0.6262 11000TIP3 H1 3899 10.547 7.615 1.293 0.4238 0.1139 1.0243 11000TIP3 H2 3900 10.530 7.472 1.245 -0.3648 -0.0060 1.6300 11001TIP3 OH2 3901 2.852 11.261 0.608 -0.3881 0.7069 -0.2470 11001TIP3 H1 3902 2.784 11.311 0.654 -1.1109 0.3612 -0.9177 11001TIP3 H2 3903 2.813 11.174 0.596 -0.6388 1.0780 -2.4203 11002TIP3 OH2 3904 0.042 10.572 4.015 -0.1263 0.5897 0.1019 11002TIP3 H1 3905 0.120 10.621 4.040 0.4888 0.2204 -1.0364 11002TIP3 H2 3906 0.029 10.592 3.922 -2.3382 1.9103 0.6138 11003TIP3 OH2 3907 9.474 2.087 9.511 -0.2112 0.2320 -0.1723 11003TIP3 H1 3908 9.556 2.123 9.479 0.2200 -1.0379 -0.5345 11003TIP3 H2 3909 9.418 2.082 9.433 -0.1362 -0.2332 -0.1968 11004TIP3 OH2 3910 5.875 7.762 13.656 0.5744 0.2938 0.3336 11004TIP3 H1 3911 5.824 7.779 13.735 0.1505 -3.3058 0.9958 11004TIP3 H2 3912 5.821 7.795 13.584 -0.5234 0.7154 1.3307 11005TIP3 OH2 3913 8.442 3.494 3.209 -0.3959 0.1922 0.4824 11005TIP3 H1 3914 8.421 3.428 3.275 -1.6540 -0.1435 -0.2051 11005TIP3 H2 3915 8.398 3.573 3.240 -2.0431 -0.2701 -0.4867 11006TIP3 OH2 3916 3.690 4.471 14.973 -0.1572 0.7057 0.4062 11006TIP3 H1 3917 3.784 4.459 14.984 -0.0823 -0.2563 -1.0470 11006TIP3 H2 3918 3.672 4.442 14.884 -1.7649 1.3251 0.4935 11007TIP3 OH2 3919 11.142 4.856 1.584 0.7132 -0.1286 -0.2657 11007TIP3 H1 3920 11.233 4.831 1.597 0.6304 0.4855 2.0406 11007TIP3 H2 3921 11.092 4.779 1.612 0.5270 1.0403 3.0130 11008TIP3 OH2 3922 8.694 1.497 9.656 -0.4054 -0.4313 -0.2541 11008TIP3 H1 3923 8.605 1.506 9.623 -0.6377 0.5068 0.5804 11008TIP3 H2 3924 8.685 1.509 9.751 0.7667 0.8814 -0.2915 11009TIP3 OH2 3925 6.535 6.115 12.192 -0.3876 0.2032 0.8115 11009TIP3 H1 3926 6.607 6.073 12.238 -1.1193 -0.3471 1.4843 11009TIP3 H2 3927 6.552 6.097 12.099 1.0280 1.2081 0.8404 11010TIP3 OH2 3928 3.753 6.520 11.326 0.5410 -0.0480 0.4276 11010TIP3 H1 3929 3.809 6.575 11.272 2.1206 -1.4860 0.5049 11010TIP3 H2 3930 3.698 6.582 11.374 4.1105 1.7608 2.6344 11011TIP3 OH2 3931 1.738 7.790 10.795 0.0353 -0.3011 0.3311 11011TIP3 H1 3932 1.748 7.696 10.781 2.5577 -0.3537 1.8804 11011TIP3 H2 3933 1.710 7.798 10.886 2.1594 0.4483 0.9791 11012TIP3 OH2 3934 10.505 2.695 13.916 -0.3758 0.3126 -0.0594 11012TIP3 H1 3935 10.458 2.620 13.880 0.9306 -1.9766 2.5676 11012TIP3 H2 3936 10.439 2.741 13.969 -0.3775 -1.2495 1.3629 11013TIP3 OH2 3937 8.557 0.513 3.751 0.5757 0.2204 0.3566 11013TIP3 H1 3938 8.633 0.549 3.797 1.4347 0.4436 -1.1750 11013TIP3 H2 3939 8.594 0.465 3.678 -0.6863 -1.6784 0.9134 11014TIP3 OH2 3940 10.488 3.945 15.158 0.2291 0.5200 0.1895 11014TIP3 H1 3941 10.503 3.944 15.064 -0.2635 1.9095 0.0789 11014TIP3 H2 3942 10.420 4.011 15.172 -1.2901 -1.1687 1.3150 11015TIP3 OH2 3943 10.638 4.323 14.938 -0.8439 -0.6526 -0.4718 11015TIP3 H1 3944 10.596 4.251 14.890 1.6067 -4.4495 2.3888 11015TIP3 H2 3945 10.731 4.315 14.917 -0.3283 0.7877 1.0352 11016TIP3 OH2 3946 10.384 3.383 2.589 0.1450 -0.0257 -0.3546 11016TIP3 H1 3947 10.427 3.345 2.667 -0.4031 0.2064 0.0665 11016TIP3 H2 3948 10.340 3.461 2.622 -3.6683 -2.1061 0.0482 11017TIP3 OH2 3949 7.381 10.830 4.828 -0.4230 0.0955 -0.4754 11017TIP3 H1 3950 7.450 10.794 4.885 -0.5956 -0.5610 -0.6698 11017TIP3 H2 3951 7.337 10.896 4.882 -1.6479 -1.6388 0.7641 11018TIP3 OH2 3952 8.410 2.161 3.278 0.6038 0.7387 -0.1374 11018TIP3 H1 3953 8.356 2.135 3.353 -0.1680 1.8108 -0.3117 11018TIP3 H2 3954 8.449 2.244 3.305 2.8715 -0.3749 0.3193 11019TIP3 OH2 3955 1.735 6.516 14.378 0.0737 0.4621 0.3763 11019TIP3 H1 3956 1.689 6.550 14.454 0.3212 0.3010 0.5996 11019TIP3 H2 3957 1.809 6.468 14.414 0.5860 0.9678 0.0166 11020TIP3 OH2 3958 0.020 11.058 1.240 -0.0216 -0.3609 0.2301 11020TIP3 H1 3959 0.042 11.151 1.243 0.5917 -0.1474 -3.8893 11020TIP3 H2 3960 0.099 11.013 1.269 0.2720 0.4235 0.6508 11021TIP3 OH2 3961 1.805 8.038 10.923 -0.5365 0.3669 -0.5883 11021TIP3 H1 3962 1.900 8.049 10.926 -0.6910 1.8660 -0.1044 11021TIP3 H2 3963 1.790 7.971 10.857 0.8039 0.8295 -1.3944 11022TIP3 OH2 3964 7.944 1.635 1.719 -0.6636 0.3608 -0.0278 11022TIP3 H1 3965 7.925 1.727 1.701 -0.2744 1.1442 3.1064 11022TIP3 H2 3966 8.025 1.636 1.770 -0.6765 -1.7295 0.1527 11023TIP3 OH2 3967 7.599 8.170 5.637 0.1711 -0.5110 0.1827 11023TIP3 H1 3968 7.681 8.208 5.670 1.3069 -2.0436 -0.7735 11023TIP3 H2 3969 7.585 8.092 5.691 -1.0911 0.1052 0.8139 11024TIP3 OH2 3970 2.758 6.579 14.331 -0.0832 0.3316 -0.3159 11024TIP3 H1 3971 2.681 6.535 14.295 -0.8510 2.0698 -0.8913 11024TIP3 H2 3972 2.742 6.583 14.425 1.1609 -2.7463 0.1442 11025TIP3 OH2 3973 7.783 10.788 9.090 0.0792 0.0474 0.7083 11025TIP3 H1 3974 7.733 10.864 9.059 0.3004 0.1063 0.4934 11025TIP3 H2 3975 7.856 10.826 9.139 -0.1127 -0.0392 1.0617 11026TIP3 OH2 3976 9.970 11.115 4.306 0.1661 0.1361 0.1525 11026TIP3 H1 3977 9.997 11.031 4.344 -0.6564 0.4361 1.4710 11026TIP3 H2 3978 9.890 11.095 4.258 0.8699 -0.1258 -0.9527 11027TIP3 OH2 3979 8.511 9.354 14.704 -0.1742 -0.1395 0.0192 11027TIP3 H1 3980 8.558 9.436 14.722 0.3441 -0.3457 -0.3857 11027TIP3 H2 3981 8.489 9.320 14.791 0.9821 -0.3643 0.2339 11028TIP3 OH2 3982 8.644 10.789 9.387 0.4202 0.2814 -0.3390 11028TIP3 H1 3983 8.605 10.848 9.323 0.4698 0.9649 0.2400 11028TIP3 H2 3984 8.627 10.701 9.354 -1.0303 0.5802 -0.4289 11029TIP3 OH2 3985 1.401 4.783 5.800 0.1068 0.5583 0.0236 11029TIP3 H1 3986 1.352 4.864 5.784 -1.0658 0.0463 0.8716 11029TIP3 H2 3987 1.335 4.714 5.800 1.2406 -0.6139 -1.9687 11030TIP3 OH2 3988 9.975 5.711 0.698 0.0630 0.1444 0.1562 11030TIP3 H1 3989 10.038 5.729 0.767 0.0707 1.6461 -0.2151 11030TIP3 H2 3990 9.993 5.777 0.631 -1.7755 0.4909 -0.0454 11031TIP3 OH2 3991 11.345 2.533 11.447 -0.0131 0.5585 0.4719 11031TIP3 H1 3992 11.351 2.458 11.506 1.3928 0.8916 0.7913 11031TIP3 H2 3993 11.386 2.605 11.495 0.6693 0.9707 -0.6811 11032TIP3 OH2 3994 1.032 0.032 3.343 0.0532 -0.1747 -0.1084 11032TIP3 H1 3995 1.033 0.085 3.263 -2.8099 -0.3150 -0.3375 11032TIP3 H2 3996 1.107 0.064 3.393 3.4818 -1.7586 -3.7697 11033TIP3 OH2 3997 11.223 0.002 10.188 0.1103 0.1876 0.0078 11033TIP3 H1 3998 11.265 0.081 10.220 -0.6612 -0.5449 3.1285 11033TIP3 H2 3999 11.161 0.033 10.121 0.5153 2.0931 0.4773 11034TIP3 OH2 4000 8.649 2.462 9.868 0.3167 -0.1991 0.3569 11034TIP3 H1 4001 8.656 2.465 9.772 1.5720 0.0820 0.4419 11034TIP3 H2 4002 8.736 2.487 9.899 -0.1008 -0.2099 1.5791 11035TIP3 OH2 4003 10.585 1.149 0.313 -0.2460 0.3097 -0.3732 11035TIP3 H1 4004 10.659 1.091 0.298 -0.0977 0.8474 -1.9399 11035TIP3 H2 4005 10.625 1.236 0.324 -0.5374 0.3214 0.7126 11036TIP3 OH2 4006 1.259 3.234 2.977 -0.1425 0.1271 0.0185 11036TIP3 H1 4007 1.274 3.160 3.036 -0.4550 0.8058 0.9798 11036TIP3 H2 4008 1.308 3.306 3.017 1.6119 0.0443 -1.8320 11037TIP3 OH2 4009 11.203 3.973 11.272 -0.0234 0.1077 -0.4316 11037TIP3 H1 4010 11.293 3.939 11.276 0.5680 1.5865 -0.4536 11037TIP3 H2 4011 11.199 4.037 11.343 -0.6710 0.9288 -1.1911 11038TIP3 OH2 4012 0.800 11.821 4.866 -0.4717 0.3302 0.3508 11038TIP3 H1 4013 0.758 11.739 4.891 -0.1136 0.5228 1.6784 11038TIP3 H2 4014 0.759 11.887 4.923 0.2022 0.8458 0.2496 11039TIP3 OH2 4015 2.789 1.001 4.566 -0.1275 0.2924 0.2289 11039TIP3 H1 4016 2.696 0.976 4.561 -0.1388 0.4200 -0.2603 11039TIP3 H2 4017 2.832 0.925 4.604 -0.3252 -0.0480 -0.2193 11040TIP3 OH2 4018 9.299 5.504 15.087 0.4316 -0.1298 0.4155 11040TIP3 H1 4019 9.292 5.435 15.153 1.4585 -0.1231 0.5598 11040TIP3 H2 4020 9.264 5.465 15.007 -1.3279 0.0380 1.0587 11041TIP3 OH2 4021 7.263 5.705 14.952 0.1169 -0.2425 -0.3111 11041TIP3 H1 4022 7.345 5.699 15.001 -0.9563 1.2243 1.8415 11041TIP3 H2 4023 7.279 5.770 14.884 0.4886 0.7605 0.7089 11042TIP3 OH2 4024 5.467 11.223 3.457 -0.0231 -0.2549 0.0144 11042TIP3 H1 4025 5.495 11.268 3.378 -1.3339 0.0727 -0.2913 11042TIP3 H2 4026 5.548 11.191 3.497 0.5588 -1.8747 -2.2966 11043TIP3 OH2 4027 2.694 3.678 4.446 -0.3238 -0.0124 -0.1877 11043TIP3 H1 4028 2.647 3.710 4.522 -1.7305 -3.6257 0.6582 11043TIP3 H2 4029 2.654 3.724 4.372 -0.3704 1.9957 1.0128 11044TIP3 OH2 4030 1.319 10.399 1.865 -0.0548 -0.2553 -0.2838 11044TIP3 H1 4031 1.387 10.432 1.924 -0.3262 -3.5403 2.1959 11044TIP3 H2 4032 1.238 10.406 1.916 -0.8138 -0.5327 -1.4197 11045TIP3 OH2 4033 7.279 5.388 12.145 0.5513 -0.4873 0.0585 11045TIP3 H1 4034 7.250 5.297 12.150 1.5229 -0.7640 1.1925 11045TIP3 H2 4035 7.289 5.405 12.051 -1.6873 -0.8357 -0.2934 11046TIP3 OH2 4036 0.639 10.757 14.524 -0.0479 -0.1548 0.4189 11046TIP3 H1 4037 0.666 10.670 14.553 -0.8124 0.1233 2.0525 11046TIP3 H2 4038 0.563 10.778 14.577 0.3643 1.6927 0.3498 11047TIP3 OH2 4039 11.557 10.853 14.334 -0.2262 -0.2242 0.3539 11047TIP3 H1 4040 11.574 10.822 14.422 0.2595 0.6301 0.5716 11047TIP3 H2 4041 11.484 10.914 14.343 -0.4266 -0.4211 0.1031 11048TIP3 OH2 4042 12.009 7.976 2.109 0.1101 0.1981 0.5443 11048TIP3 H1 4043 12.010 7.975 2.014 0.0029 0.0595 0.5454 11048TIP3 H2 4044 12.036 7.887 2.134 0.4168 0.3154 0.6433 11049TIP3 OH2 4045 10.510 7.455 1.563 0.3803 -0.4784 0.1475 11049TIP3 H1 4046 10.568 7.390 1.604 0.5489 -1.1820 -1.1545 11049TIP3 H2 4047 10.530 7.450 1.470 -2.2044 -1.1933 -0.4495 11050TIP3 OH2 4048 5.876 4.298 13.130 0.3611 0.7543 -0.1145 11050TIP3 H1 4049 5.875 4.378 13.079 -2.0221 0.8401 -0.0377 11050TIP3 H2 4050 5.845 4.230 13.070 0.9089 0.1720 0.2415 11051TIP3 OH2 4051 9.882 0.927 4.705 0.4214 0.6947 0.1728 11051TIP3 H1 4052 9.966 0.909 4.748 0.1910 -0.0943 0.3048 11051TIP3 H2 4053 9.877 0.863 4.634 -0.9906 -0.6895 1.4383 11052TIP3 OH2 4054 11.894 7.465 4.910 0.3004 -0.3708 0.7625 11052TIP3 H1 4055 11.905 7.391 4.851 4.8629 0.2616 0.5100 11052TIP3 H2 4056 11.900 7.427 4.997 0.8072 -0.4919 0.6742 11053TIP3 OH2 4057 4.843 11.158 0.244 0.4286 -0.0494 0.4768 11053TIP3 H1 4058 4.932 11.145 0.211 -0.2998 -0.2949 -1.4885 11053TIP3 H2 4059 4.797 11.076 0.223 -0.0811 -0.2632 2.2231 11054TIP3 OH2 4060 0.788 4.325 14.305 0.3894 -0.0879 -0.7691 11054TIP3 H1 4061 0.768 4.409 14.344 0.7512 -0.1608 -0.4253 11054TIP3 H2 4062 0.725 4.316 14.234 -1.6134 -0.8432 1.0070 11055TIP3 OH2 4063 1.360 0.116 15.091 -0.0542 -0.5503 0.4022 11055TIP3 H1 4064 1.287 0.059 15.112 -1.0002 -0.0165 -1.2598 11055TIP3 H2 4065 1.360 0.181 15.161 -1.4964 -0.2791 0.1807 11056TIP3 OH2 4066 11.458 0.214 0.541 0.2239 -0.6149 0.2295 11056TIP3 H1 4067 11.457 0.129 0.498 -3.9703 -1.1810 0.9945 11056TIP3 H2 4068 11.431 0.276 0.474 -1.4407 -0.7218 0.7559 11057TIP3 OH2 4069 10.963 3.744 6.258 -0.4409 -0.3386 0.0800 11057TIP3 H1 4070 10.949 3.815 6.320 0.2425 -1.0792 1.1232 11057TIP3 H2 4071 11.053 3.715 6.275 -0.4252 -0.9104 -0.8937 11058TIP3 OH2 4072 4.427 11.839 2.364 0.0880 -0.3117 -0.0038 11058TIP3 H1 4073 4.396 11.811 2.278 2.0232 0.7103 -1.0844 11058TIP3 H2 4074 4.460 11.759 2.405 -1.6471 -0.9741 0.2206 11059TIP3 OH2 4075 9.056 10.017 3.127 -0.2158 0.6518 -0.3529 11059TIP3 H1 4076 9.020 10.015 3.216 -0.8118 0.4761 -0.5929 11059TIP3 H2 4077 9.128 9.953 3.129 -0.8117 -0.0241 -0.2383 11060TIP3 OH2 4078 5.962 9.731 13.437 -0.0288 -0.0035 -0.3033 11060TIP3 H1 4079 6.006 9.657 13.395 -0.6279 0.1399 -1.2121 11060TIP3 H2 4080 5.886 9.748 13.381 -0.1761 0.9701 0.1813 11061TIP3 OH2 4081 0.795 8.459 12.917 -0.2571 -0.1811 0.0131 11061TIP3 H1 4082 0.783 8.549 12.950 -2.8335 -0.7622 0.8554 11061TIP3 H2 4083 0.836 8.413 12.990 4.9016 0.9773 -1.6679 11062TIP3 OH2 4084 9.253 2.524 2.341 -0.0645 0.3796 -0.1730 11062TIP3 H1 4085 9.309 2.448 2.327 -0.4233 -0.1515 1.1242 11062TIP3 H2 4086 9.204 2.534 2.259 0.9925 0.0790 -0.8550 11063TIP3 OH2 4087 2.824 0.403 11.700 -0.1149 -0.3397 0.3914 11063TIP3 H1 4088 2.811 0.467 11.770 -0.5475 1.1400 -0.9774 11063TIP3 H2 4089 2.836 0.456 11.621 -0.8459 -1.9497 -0.8676 11064TIP3 OH2 4090 6.748 5.592 15.008 -0.1154 -0.1520 -0.1771 11064TIP3 H1 4091 6.705 5.625 15.087 -0.8335 -1.5871 0.0765 11064TIP3 H2 4092 6.707 5.507 14.992 0.6167 -0.2766 -1.6196 11065TIP3 OH2 4093 8.280 10.752 5.105 0.4925 0.1268 0.4975 11065TIP3 H1 4094 8.281 10.801 5.188 1.4830 -0.4727 0.8556 11065TIP3 H2 4095 8.345 10.683 5.117 1.3867 0.6199 -1.1420 11066TIP3 OH2 4096 1.390 6.076 1.685 -0.1091 -0.1346 0.1884 11066TIP3 H1 4097 1.421 6.118 1.604 2.2414 -0.4933 0.8603 11066TIP3 H2 4098 1.318 6.020 1.655 0.2555 0.2417 -1.5499 11067TIP3 OH2 4099 12.033 7.663 6.304 0.3307 0.0184 -0.1918 11067TIP3 H1 4100 12.031 7.758 6.292 -0.7850 -0.0775 -0.9093 11067TIP3 H2 4101 11.942 7.639 6.320 0.2049 -1.1848 -2.2680 11068TIP3 OH2 4102 4.981 1.145 14.935 0.2321 -0.1157 -0.3702 11068TIP3 H1 4103 4.901 1.093 14.936 0.5940 -0.7147 -1.1998 11068TIP3 H2 4104 5.050 1.083 14.914 0.3962 0.9748 -3.6589 11069TIP3 OH2 4105 3.904 11.895 0.401 0.0849 0.9880 0.2752 11069TIP3 H1 4106 3.890 11.990 0.402 0.9390 1.1337 -0.7065 11069TIP3 H2 4107 3.918 11.873 0.309 -2.4479 -0.4677 0.1331 11070TIP3 OH2 4108 11.577 3.224 13.038 -0.0976 0.0578 -0.0546 11070TIP3 H1 4109 11.624 3.140 13.038 1.1543 0.7335 0.7149 11070TIP3 H2 4110 11.493 3.204 13.079 0.4523 -0.6966 0.7498 11071TIP3 OH2 4111 1.401 6.940 4.628 0.1417 -0.0196 -0.1684 11071TIP3 H1 4112 1.452 6.861 4.649 -2.7110 -1.5029 2.0798 11071TIP3 H2 4113 1.372 6.927 4.538 2.0956 -0.0369 -0.8352 11072TIP3 OH2 4114 0.806 9.814 1.815 -0.3440 -0.6097 -0.9612 11072TIP3 H1 4115 0.831 9.722 1.823 -0.6748 -0.7789 -1.7984 11072TIP3 H2 4116 0.834 9.853 1.898 0.2705 -1.3470 -0.8077 11073TIP3 OH2 4117 10.059 11.284 10.894 -0.2399 0.5499 0.1655 11073TIP3 H1 4118 10.058 11.210 10.833 0.4403 1.0138 -0.4183 11073TIP3 H2 4119 10.139 11.272 10.945 -0.7459 0.2297 0.9115 11074TIP3 OH2 4120 6.072 5.544 11.451 0.3018 0.0457 -0.1795 11074TIP3 H1 4121 6.046 5.463 11.494 0.9403 -1.0776 -1.7824 11074TIP3 H2 4122 6.023 5.613 11.496 1.0014 -0.9989 2.3483 11075TIP3 OH2 4123 0.880 10.705 3.096 0.8575 0.1353 0.1447 11075TIP3 H1 4124 0.790 10.738 3.091 -0.9129 -4.1892 -2.2528 11075TIP3 H2 4125 0.877 10.639 3.165 0.9373 -2.7084 -2.3812 11076TIP3 OH2 4126 1.565 7.258 13.354 -0.1914 -0.1954 -0.7981 11076TIP3 H1 4127 1.637 7.302 13.309 0.9401 -0.0735 1.0305 11076TIP3 H2 4128 1.604 7.179 13.392 0.8880 2.6513 5.3781 11077TIP3 OH2 4129 5.641 4.085 13.199 -0.4097 -0.5905 0.1147 11077TIP3 H1 4130 5.650 4.159 13.138 -1.5558 0.1022 0.7564 11077TIP3 H2 4131 5.562 4.039 13.170 -0.4436 -0.7915 0.5276 11078TIP3 OH2 4132 5.691 3.795 2.914 0.1176 0.7062 -0.1139 11078TIP3 H1 4133 5.681 3.888 2.892 -1.0601 0.2241 -1.8074 11078TIP3 H2 4134 5.735 3.757 2.837 0.6974 -0.1363 0.6150 11079TIP3 OH2 4135 9.805 0.799 14.451 0.7209 0.8349 0.2823 11079TIP3 H1 4136 9.818 0.811 14.545 -0.9345 1.6928 0.4348 11079TIP3 H2 4137 9.788 0.886 14.417 0.6618 0.4491 -0.7167 11080TIP3 OH2 4138 8.403 7.130 10.818 -0.4209 -0.1279 0.2106 11080TIP3 H1 4139 8.330 7.069 10.807 -0.9716 0.6013 -0.2479 11080TIP3 H2 4140 8.478 7.074 10.840 -1.4822 -0.7496 2.5141 11081TIP3 OH2 4141 3.052 10.055 4.664 0.0522 0.2354 0.0823 11081TIP3 H1 4142 3.056 9.959 4.661 0.3405 0.2665 -0.9185 11081TIP3 H2 4143 2.970 10.077 4.620 0.4676 0.4748 -0.5899 11082TIP3 OH2 4144 10.022 1.106 14.425 -0.6439 0.4047 0.5067 11082TIP3 H1 4145 10.003 1.198 14.407 0.7602 0.7030 0.4702 11082TIP3 H2 4146 9.971 1.058 14.360 -1.4814 1.1340 0.6024 11083TIP3 OH2 4147 1.585 3.051 14.006 -0.0528 0.5977 0.0146 11083TIP3 H1 4148 1.619 3.127 13.959 -0.9177 0.5430 -0.7301 11083TIP3 H2 4149 1.624 3.057 14.093 0.3572 1.5621 -0.2243 11084TIP3 OH2 4150 7.869 10.702 13.545 -0.1596 -0.0032 -0.0533 11084TIP3 H1 4151 7.821 10.662 13.472 1.4430 -0.6709 -0.7993 11084TIP3 H2 4152 7.892 10.628 13.601 1.6838 -0.0221 -0.7538 11085TIP3 OH2 4153 4.396 9.137 11.634 0.1648 -0.1773 -0.3322 11085TIP3 H1 4154 4.377 9.193 11.559 0.9906 1.0994 0.3761 11085TIP3 H2 4155 4.446 9.193 11.694 0.9037 -1.6292 0.4663 11086TIP3 OH2 4156 8.385 9.059 11.515 0.0781 -0.0550 0.1272 11086TIP3 H1 4157 8.384 9.026 11.604 -0.4359 -1.2619 -0.3037 11086TIP3 H2 4158 8.457 9.013 11.472 0.7300 0.9798 0.0603 11087TIP3 OH2 4159 11.989 4.656 3.028 0.0138 0.2128 0.2319 11087TIP3 H1 4160 11.960 4.571 3.061 -1.7402 1.1624 1.3101 11087TIP3 H2 4161 12.084 4.648 3.020 -0.2586 -2.7065 -2.2489 11088TIP3 OH2 4162 0.612 3.960 4.499 -0.3223 0.4910 0.1790 11088TIP3 H1 4163 0.706 3.958 4.515 -0.5310 -1.4359 1.6551 11088TIP3 H2 4164 0.573 3.967 4.586 -1.5065 -2.3658 0.0114 11089TIP3 OH2 4165 3.855 0.823 10.933 -0.3214 -0.3514 -0.5531 11089TIP3 H1 4166 3.915 0.785 10.870 -0.2431 -0.2395 -0.5471 11089TIP3 H2 4167 3.770 0.787 10.910 -0.5541 0.8419 -1.6764 11090TIP3 OH2 4168 7.933 3.511 11.776 -0.1224 0.7535 0.3211 11090TIP3 H1 4169 7.917 3.599 11.743 2.1937 1.5544 1.1637 11090TIP3 H2 4170 7.903 3.514 11.867 1.6569 1.2818 0.9201 11091TIP3 OH2 4171 11.569 7.443 12.445 0.0616 -0.4168 -0.7619 11091TIP3 H1 4172 11.654 7.403 12.464 -0.8215 -0.8414 3.2444 11091TIP3 H2 4173 11.589 7.536 12.433 1.2755 -0.8156 -2.0911 11092TIP3 OH2 4174 0.445 11.527 11.717 0.3734 -0.2283 -0.0075 11092TIP3 H1 4175 0.500 11.506 11.794 0.8565 -0.3010 -0.3660 11092TIP3 H2 4176 0.508 11.538 11.646 0.0689 1.4535 -0.0615 11093TIP3 OH2 4177 3.315 7.273 14.901 0.2670 0.6013 0.1452 11093TIP3 H1 4178 3.227 7.310 14.895 0.0531 0.1546 0.4785 11093TIP3 H2 4179 3.301 7.179 14.912 0.7439 0.6778 1.6666 11094TIP3 OH2 4180 3.049 3.918 1.635 -0.0436 -0.1050 -0.7897 11094TIP3 H1 4181 3.062 3.825 1.656 -1.9964 -0.5758 -1.4008 11094TIP3 H2 4182 3.045 3.961 1.720 2.4221 -0.2781 -0.5102 11095TIP3 OH2 4183 9.747 4.438 14.844 -0.2166 0.1594 -0.1945 11095TIP3 H1 4184 9.666 4.392 14.865 -0.9464 0.9543 -1.1484 11095TIP3 H2 4185 9.745 4.516 14.900 0.3591 -0.2797 0.4523 11096TIP3 OH2 4186 1.869 10.379 10.588 -0.1299 -0.5138 -0.3107 11096TIP3 H1 4187 1.908 10.357 10.503 -0.9928 1.0521 -1.1511 11096TIP3 H2 4188 1.775 10.367 10.575 -0.3468 0.5973 0.1499 11097TIP3 OH2 4189 11.254 0.946 13.225 0.2451 0.1693 0.4292 11097TIP3 H1 4190 11.195 1.015 13.194 1.9395 1.1696 -0.7363 11097TIP3 H2 4191 11.231 0.934 13.317 0.1921 2.6282 0.8076 11098TIP3 OH2 4192 6.320 1.265 11.111 0.5228 0.0697 -0.4851 11098TIP3 H1 4193 6.300 1.175 11.084 -0.5332 -0.1013 0.7269 11098TIP3 H2 4194 6.359 1.255 11.198 -0.4562 0.8025 0.0630 11099TIP3 OH2 4195 11.664 2.878 14.640 -0.6709 0.3364 -0.2899 11099TIP3 H1 4196 11.641 2.896 14.731 -1.0640 -0.3030 -0.2563 11099TIP3 H2 4197 11.631 2.954 14.592 -0.5508 0.6300 0.0869 11100TIP3 OH2 4198 5.407 8.824 0.271 0.1243 -0.3142 0.1997 11100TIP3 H1 4199 5.319 8.800 0.242 -0.0671 0.6845 -0.0905 11100TIP3 H2 4200 5.429 8.760 0.339 -0.0867 -1.6766 -0.9741 11101TIP3 OH2 4201 1.558 5.809 13.767 0.3718 0.2517 -0.0652 11101TIP3 H1 4202 1.468 5.826 13.742 -0.1527 -0.7595 1.0498 11101TIP3 H2 4203 1.586 5.737 13.711 1.4633 2.3071 -2.3695 11102TIP3 OH2 4204 3.692 2.218 2.351 0.1907 -0.2324 0.0148 11102TIP3 H1 4205 3.682 2.141 2.408 1.5043 -0.0104 0.5711 11102TIP3 H2 4206 3.616 2.272 2.372 0.6676 -0.1285 1.6307 11103TIP3 OH2 4207 1.286 9.374 0.760 0.1861 -0.0873 -0.5490 11103TIP3 H1 4208 1.357 9.425 0.800 -0.6400 1.5135 -1.0148 11103TIP3 H2 4209 1.220 9.367 0.828 0.6252 -1.2772 -0.2267 11104TIP3 OH2 4210 11.951 10.381 11.977 -0.2586 0.1481 -0.2425 11104TIP3 H1 4211 11.936 10.343 11.890 0.4433 -0.4676 -0.1078 11104TIP3 H2 4212 11.892 10.456 11.981 0.1940 0.5996 -1.5241 11105TIP3 OH2 4213 2.810 8.783 1.171 -0.6542 0.3639 -0.1249 11105TIP3 H1 4214 2.813 8.723 1.095 -1.4249 -0.2173 0.2858 11105TIP3 H2 4215 2.809 8.870 1.132 1.8335 0.1946 -0.7176 11106TIP3 OH2 4216 10.259 2.651 3.578 -0.0520 0.1098 -0.1259 11106TIP3 H1 4217 10.291 2.570 3.539 0.1393 -0.4191 1.0854 11106TIP3 H2 4218 10.195 2.623 3.643 0.5795 0.8746 0.8633 11107TIP3 OH2 4219 5.355 2.976 14.185 0.1488 0.0331 -0.3577 11107TIP3 H1 4220 5.300 3.054 14.175 -0.2068 -0.3487 -1.5769 11107TIP3 H2 4221 5.343 2.928 14.103 1.2334 -0.7501 -0.0769 11108TIP3 OH2 4222 5.813 2.861 12.509 0.0498 -0.5947 0.2763 11108TIP3 H1 4223 5.875 2.838 12.439 0.5655 3.3035 -0.7920 11108TIP3 H2 4224 5.728 2.867 12.465 -0.0475 -0.3780 0.4933 11109TIP3 OH2 4225 1.067 3.236 0.417 -0.2916 0.2551 0.3747 11109TIP3 H1 4226 1.112 3.153 0.431 2.1558 1.3931 -0.2194 11109TIP3 H2 4227 1.024 3.226 0.332 -0.1807 -0.4486 0.3967 11110TIP3 OH2 4228 11.497 3.729 0.167 0.0656 -0.3822 0.0443 11110TIP3 H1 4229 11.530 3.640 0.165 -0.4176 -0.6535 1.9049 11110TIP3 H2 4230 11.557 3.779 0.111 1.1265 -1.6174 0.0460 11111TIP3 OH2 4231 7.815 7.161 9.580 -0.2962 0.4772 -0.0985 11111TIP3 H1 4232 7.905 7.137 9.602 -0.1019 -0.0244 -1.3621 11111TIP3 H2 4233 7.761 7.110 9.641 0.2616 1.2593 1.1012 11112TIP3 OH2 4234 7.803 7.504 9.346 -0.1069 -0.1288 -0.0844 11112TIP3 H1 4235 7.758 7.583 9.314 1.8645 1.2325 0.2890 11112TIP3 H2 4236 7.895 7.521 9.329 0.2664 -3.3564 -2.0099 11113TIP3 OH2 4237 0.405 9.911 12.688 0.0721 -0.0887 0.1523 11113TIP3 H1 4238 0.407 9.882 12.779 -2.1057 0.6753 0.5165 11113TIP3 H2 4239 0.326 9.870 12.652 0.2429 0.5870 -1.0328 11114TIP3 OH2 4240 6.469 1.416 4.956 0.5119 -1.1760 -0.3939 11114TIP3 H1 4241 6.505 1.494 4.998 -0.0890 0.1551 -2.2228 11114TIP3 H2 4242 6.375 1.418 4.977 0.5418 -1.5518 -0.2198 11115TIP3 OH2 4243 11.441 9.408 0.162 0.3159 -0.0663 -0.1023 11115TIP3 H1 4244 11.504 9.430 0.093 0.3245 -1.1800 -0.4816 11115TIP3 H2 4245 11.399 9.328 0.130 -0.2853 -0.1224 0.8075 11116TIP3 OH2 4246 6.853 3.383 9.971 -0.3017 0.3545 0.2392 11116TIP3 H1 4247 6.767 3.371 10.011 -0.0221 0.0792 0.7617 11116TIP3 H2 4248 6.902 3.305 9.996 -0.2673 -0.0512 -1.0249 11117TIP3 OH2 4249 9.734 10.662 5.362 -0.3293 0.2388 -0.3114 11117TIP3 H1 4250 9.797 10.735 5.365 -0.2294 0.1332 0.3851 11117TIP3 H2 4251 9.653 10.700 5.395 -0.7043 0.4349 -1.4263 11118TIP3 OH2 4252 0.417 5.167 0.005 -0.3803 0.3399 -0.7038 11118TIP3 H1 4253 0.402 5.239 15.404 1.0880 1.1520 -0.1742 11118TIP3 H2 4254 0.465 5.207 0.077 -0.7580 -0.9013 0.2725 11119TIP3 OH2 4255 10.721 3.102 12.152 0.3778 0.4999 -0.1735 11119TIP3 H1 4256 10.808 3.134 12.174 1.3494 1.3364 -4.3947 11119TIP3 H2 4257 10.671 3.181 12.130 -1.0618 -0.0859 0.8194 11120TIP3 OH2 4258 9.369 4.965 3.044 -0.2939 0.3368 -0.1335 11120TIP3 H1 4259 9.463 4.948 3.041 -0.5667 -1.2271 -3.6970 11120TIP3 H2 4260 9.347 4.959 3.137 3.1312 1.2026 0.8840 11121TIP3 OH2 4261 10.828 9.601 4.067 0.4618 0.0994 0.1498 11121TIP3 H1 4262 10.740 9.626 4.094 0.2430 0.4577 -0.8582 11121TIP3 H2 4263 10.859 9.543 4.137 -0.9809 -0.9063 -0.0049 11122TIP3 OH2 4264 0.594 4.012 11.966 0.7283 0.1284 0.3620 11122TIP3 H1 4265 0.577 3.923 11.935 3.1000 -0.2361 -0.0795 11122TIP3 H2 4266 0.629 4.058 11.890 -1.6768 1.9054 0.2203 11123TIP3 OH2 4267 8.847 9.439 11.958 0.3068 -0.1178 0.2635 11123TIP3 H1 4268 8.800 9.373 11.906 1.1989 0.3028 -1.1244 11123TIP3 H2 4269 8.896 9.387 12.023 -0.2570 -0.6992 0.2403 11124TIP3 OH2 4270 0.632 4.468 12.817 0.5133 0.6311 -0.2331 11124TIP3 H1 4271 0.590 4.450 12.733 -1.2849 -0.9423 0.9056 11124TIP3 H2 4272 0.720 4.431 12.808 -0.9647 -3.4160 -0.1988 11125TIP3 OH2 4273 11.880 3.535 10.040 -0.3922 -0.4500 0.0330 11125TIP3 H1 4274 11.947 3.474 10.071 -1.6693 -2.5337 -1.0708 11125TIP3 H2 4275 11.809 3.527 10.104 -0.4494 0.1389 0.0484 11126TIP3 OH2 4276 3.674 3.589 10.954 0.0535 -0.3902 -0.7700 11126TIP3 H1 4277 3.712 3.570 11.040 -1.4392 0.3725 0.1198 11126TIP3 H2 4278 3.748 3.611 10.899 1.0365 -0.6851 0.3904 11127TIP3 OH2 4279 8.470 2.433 0.711 0.2379 -0.6617 -0.1397 11127TIP3 H1 4280 8.402 2.377 0.748 -1.4468 2.6058 2.2691 11127TIP3 H2 4281 8.550 2.407 0.757 -0.7125 -0.4821 1.7420 11128TIP3 OH2 4282 2.510 9.250 10.693 0.1097 -0.0572 0.3878 11128TIP3 H1 4283 2.528 9.270 10.785 1.0808 -0.0859 0.2191 11128TIP3 H2 4284 2.445 9.180 10.695 -1.7060 1.5513 1.0193 11129TIP3 OH2 4285 3.072 7.977 14.042 -0.3200 0.0862 -0.2557 11129TIP3 H1 4286 3.150 7.923 14.036 0.0940 0.7056 -0.6141 11129TIP3 H2 4287 3.000 7.915 14.050 0.1754 -0.5006 -0.2831 11130TIP3 OH2 4288 5.938 8.512 10.554 0.1700 -0.2824 0.4380 11130TIP3 H1 4289 6.028 8.544 10.560 0.2142 0.0405 -1.5100 11130TIP3 H2 4290 5.885 8.590 10.538 -0.4342 -0.5147 1.2178 11131TIP3 OH2 4291 6.112 1.821 0.480 0.4669 0.5608 -0.4781 11131TIP3 H1 4292 6.118 1.826 0.385 -0.9012 -0.1161 -0.6128 11131TIP3 H2 4293 6.161 1.741 0.503 1.3459 1.0650 -0.5288 11132TIP3 OH2 4294 8.365 2.574 3.061 -0.4416 -0.0568 0.1863 11132TIP3 H1 4295 8.449 2.530 3.047 -1.4772 -1.6479 -1.4609 11132TIP3 H2 4296 8.341 2.609 2.975 -1.4459 0.4029 0.6303 11133TIP3 OH2 4297 11.827 4.365 5.096 -0.1947 0.2690 -0.0812 11133TIP3 H1 4298 11.838 4.425 5.022 -1.7842 1.0434 0.2624 11133TIP3 H2 4299 11.743 4.323 5.080 -1.0362 1.1533 1.7447 11134TIP3 OH2 4300 11.717 3.336 3.386 -0.2490 -0.2007 -0.3967 11134TIP3 H1 4301 11.733 3.261 3.329 -1.6203 -1.3213 0.6254 11134TIP3 H2 4302 11.631 3.320 3.424 -1.2652 2.6417 -1.2482 11135TIP3 OH2 4303 3.078 4.077 5.059 -0.1437 0.3066 -0.2845 11135TIP3 H1 4304 3.061 4.020 5.134 -1.4441 1.5899 0.4599 11135TIP3 H2 4305 3.173 4.074 5.048 0.0074 -0.4829 0.9558 11136TIP3 OH2 4306 0.958 6.028 10.306 -0.7327 0.0928 -0.2911 11136TIP3 H1 4307 0.916 6.087 10.243 2.0802 1.9917 -0.5378 11136TIP3 H2 4308 0.894 6.018 10.376 -2.0829 1.8281 -1.2009 11137TIP3 OH2 4309 4.968 10.936 4.787 -0.3130 0.3273 -0.6873 11137TIP3 H1 4310 4.966 11.016 4.840 -0.4715 -0.4004 0.4378 11137TIP3 H2 4311 4.959 10.967 4.697 2.0664 1.7878 -0.5144 11138TIP3 OH2 4312 3.542 8.437 12.528 1.0326 -0.2755 0.1818 11138TIP3 H1 4313 3.589 8.408 12.450 0.1741 -0.3206 -0.3359 11138TIP3 H2 4314 3.461 8.476 12.494 0.6681 -0.2527 1.0460 11139TIP3 OH2 4315 7.606 1.840 14.590 -0.2588 0.2906 0.1403 11139TIP3 H1 4316 7.681 1.804 14.542 -0.8252 -0.9001 0.1250 11139TIP3 H2 4317 7.640 1.860 14.677 0.1418 0.0216 0.0464 11140TIP3 OH2 4318 11.671 7.435 3.841 0.1738 -0.7323 -0.1872 11140TIP3 H1 4319 11.725 7.457 3.765 1.1048 3.7656 1.4828 11140TIP3 H2 4320 11.734 7.414 3.910 -0.3497 0.4227 0.6709 11141TIP3 OH2 4321 9.679 11.463 2.720 0.2938 0.0593 -0.7067 11141TIP3 H1 4322 9.680 11.468 2.624 1.5339 -2.0885 -0.8745 11141TIP3 H2 4323 9.687 11.369 2.739 0.5499 0.4769 1.4999 11142TIP3 OH2 4324 11.555 3.947 10.725 -0.0916 0.1428 0.4065 11142TIP3 H1 4325 11.466 3.915 10.742 0.1271 -0.3372 0.6786 11142TIP3 H2 4326 11.569 3.929 10.632 -0.4172 0.5757 0.2693 11143TIP3 OH2 4327 12.013 9.662 3.762 -0.0405 -0.1300 -0.4244 11143TIP3 H1 4328 11.995 9.705 3.845 -1.3138 -0.5605 -0.4642 11143TIP3 H2 4329 11.976 9.720 3.696 -0.0206 -0.3295 -0.6121 11144TIP3 OH2 4330 8.938 9.613 12.314 -0.2872 0.4612 -0.2266 11144TIP3 H1 4331 9.008 9.640 12.255 0.2861 -1.5047 -0.5277 11144TIP3 H2 4332 8.951 9.519 12.325 -1.6543 0.4077 1.3706 11145TIP3 OH2 4333 6.882 7.833 13.478 -0.3456 -0.8778 0.1499 11145TIP3 H1 4334 6.945 7.801 13.414 0.3061 -0.5735 0.6329 11145TIP3 H2 4335 6.808 7.773 13.471 0.2913 -1.6681 0.0780 11146TIP3 OH2 4336 0.854 2.350 3.115 0.6916 0.2883 0.2251 11146TIP3 H1 4337 0.895 2.383 3.035 0.5334 -0.8836 -0.3594 11146TIP3 H2 4338 0.901 2.394 3.186 0.0666 2.2420 -0.5113 11147TIP3 OH2 4339 0.163 1.498 1.829 -0.1837 0.5669 -0.2885 11147TIP3 H1 4340 0.195 1.503 1.919 -0.5355 1.0405 -0.1850 11147TIP3 H2 4341 0.068 1.504 1.837 -0.3451 -0.9876 -0.5770 11148TIP3 OH2 4342 10.161 3.580 9.258 0.0091 -0.6331 0.2200 11148TIP3 H1 4343 10.153 3.669 9.291 -2.0170 -0.4293 -0.6960 11148TIP3 H2 4344 10.211 3.589 9.176 1.0304 -0.5622 0.8257 11149TIP3 OH2 4345 3.100 10.723 2.079 0.1075 -0.3308 -0.0071 11149TIP3 H1 4346 3.109 10.712 1.984 0.6327 -0.3113 0.0382 11149TIP3 H2 4347 3.180 10.768 2.105 -1.3989 2.6017 -0.0149 11150TIP3 OH2 4348 6.519 0.602 11.679 0.6345 -0.4654 0.3186 11150TIP3 H1 4349 6.461 0.649 11.739 1.1045 1.2336 -0.4964 11150TIP3 H2 4350 6.469 0.596 11.598 1.0690 -0.2417 0.0323 11151TIP3 OH2 4351 0.487 7.266 15.449 0.4817 -0.7300 -0.2748 11151TIP3 H1 4352 0.532 7.211 15.385 -0.7266 0.9774 -2.7613 11151TIP3 H2 4353 0.404 7.288 15.408 0.2506 1.6370 1.2633 11152TIP3 OH2 4354 8.745 10.958 9.169 -0.7102 -0.1361 0.2081 11152TIP3 H1 4355 8.651 10.941 9.171 -1.0260 1.4573 0.2324 11152TIP3 H2 4356 8.782 10.885 9.120 -2.1912 0.1986 -1.5185 11153TIP3 OH2 4357 10.709 10.905 5.660 0.5249 0.1162 0.1458 11153TIP3 H1 4358 10.778 10.893 5.595 -1.6717 0.5344 -2.4750 11153TIP3 H2 4359 10.700 10.819 5.701 1.2734 -0.5055 -0.9281 11154TIP3 OH2 4360 9.227 3.702 13.021 0.2179 -0.1519 0.6875 11154TIP3 H1 4361 9.206 3.674 12.932 2.8989 -0.6438 0.1367 11154TIP3 H2 4362 9.226 3.798 13.016 1.0497 -0.1704 -0.0765 11155TIP3 OH2 4363 7.056 10.649 0.344 0.4520 -0.0315 -0.1475 11155TIP3 H1 4364 7.057 10.575 0.283 -2.1198 -0.3275 0.0579 11155TIP3 H2 4365 6.965 10.654 0.373 1.4045 0.5829 3.0824 11156TIP3 OH2 4366 8.954 7.413 14.353 -0.5448 -0.7791 0.4467 11156TIP3 H1 4367 8.920 7.488 14.305 -1.5579 0.1837 2.5359 11156TIP3 H2 4368 8.933 7.338 14.297 -0.9440 0.3293 -0.9538 11157TIP3 OH2 4369 2.368 9.651 0.568 0.2439 0.4309 -0.7062 11157TIP3 H1 4370 2.376 9.657 0.663 1.9766 1.1723 -0.8647 11157TIP3 H2 4371 2.323 9.731 0.542 1.1854 0.9965 -0.6306 11158TIP3 OH2 4372 7.772 4.239 10.036 0.0400 0.4705 -0.2635 11158TIP3 H1 4373 7.832 4.211 9.968 0.6352 0.7566 0.1399 11158TIP3 H2 4374 7.728 4.158 10.064 0.7495 0.1537 -0.0627 11159TIP3 OH2 4375 5.343 5.909 13.012 0.2187 0.3200 0.0450 11159TIP3 H1 4376 5.372 5.825 13.047 -0.3003 -0.1830 -0.7028 11159TIP3 H2 4377 5.416 5.969 13.028 0.2562 -0.0524 1.3519 11160TIP3 OH2 4378 3.963 4.229 2.621 0.3542 0.5036 0.0191 11160TIP3 H1 4379 3.972 4.134 2.621 1.5477 0.5800 -0.9091 11160TIP3 H2 4380 3.870 4.245 2.631 0.2666 -0.7287 1.3703 11161TIP3 OH2 4381 11.620 8.183 5.348 0.4289 -0.1474 -0.3659 11161TIP3 H1 4382 11.551 8.191 5.283 -0.6465 -0.6458 0.6847 11161TIP3 H2 4383 11.630 8.089 5.362 1.6914 -0.1149 -0.8629 11162TIP3 OH2 4384 11.443 10.928 4.668 0.2518 -0.1912 -0.4518 11162TIP3 H1 4385 11.483 10.988 4.731 -1.0579 -0.8907 1.0982 11162TIP3 H2 4386 11.376 10.981 4.624 0.3038 -0.0385 -0.3514 11163TIP3 OH2 4387 10.977 6.080 4.073 -0.0570 0.6368 0.2207 11163TIP3 H1 4388 10.979 6.148 4.006 0.0259 0.5721 0.1563 11163TIP3 H2 4389 10.884 6.061 4.085 -0.0362 -0.2875 -0.8369 11164TIP3 OH2 4390 1.774 4.875 12.326 -0.0195 0.0765 0.3944 11164TIP3 H1 4391 1.716 4.799 12.316 -0.5051 -0.0902 3.5463 11164TIP3 H2 4392 1.860 4.843 12.301 -0.2748 -1.4542 1.3783 11165TIP3 OH2 4393 8.188 11.528 12.285 0.1930 -0.4360 -0.1409 11165TIP3 H1 4394 8.175 11.592 12.215 3.8330 0.6237 -0.0778 11165TIP3 H2 4395 8.164 11.575 12.365 -1.0087 -0.5891 -0.3965 11166TIP3 OH2 4396 8.358 4.675 11.014 -0.3336 -0.0898 -0.7948 11166TIP3 H1 4397 8.440 4.646 10.974 0.7298 2.1935 -0.4616 11166TIP3 H2 4398 8.291 4.651 10.950 0.3991 -2.9581 -0.5933 11167TIP3 OH2 4399 3.764 1.673 12.294 0.0964 0.1716 -0.1472 11167TIP3 H1 4400 3.790 1.758 12.329 1.1866 0.4038 -1.4575 11167TIP3 H2 4401 3.834 1.648 12.234 -1.1463 -0.7430 -1.2925 11168TIP3 OH2 4402 1.774 0.129 0.908 -0.1284 0.0986 0.3820 11168TIP3 H1 4403 1.716 0.186 0.858 2.0181 1.4901 -0.6344 11168TIP3 H2 4404 1.751 0.147 1.000 -1.4359 0.4173 0.0148 11169TIP3 OH2 4405 2.196 0.144 10.958 -0.2683 -0.5781 -0.0758 11169TIP3 H1 4406 2.162 0.202 11.026 1.6717 0.6199 -0.0465 11169TIP3 H2 4407 2.226 0.066 11.005 -1.1711 -0.8187 0.1157 11170TIP3 OH2 4408 0.792 7.371 5.480 0.2730 0.5215 0.0673 11170TIP3 H1 4409 0.711 7.328 5.452 0.1012 1.1320 -0.3908 11170TIP3 H2 4410 0.851 7.300 5.502 -0.4756 0.0670 0.6468 11171TIP3 OH2 4411 6.502 11.188 11.214 0.2045 -0.3457 0.1773 11171TIP3 H1 4412 6.592 11.194 11.182 -0.0003 1.2001 -0.1744 11171TIP3 H2 4413 6.467 11.110 11.171 1.5309 -1.2954 0.7561 11172TIP3 OH2 4414 2.620 8.039 1.698 0.3686 0.5016 -0.5305 11172TIP3 H1 4415 2.691 7.976 1.712 0.7002 1.1633 1.0741 11172TIP3 H2 4416 2.657 8.104 1.639 0.1107 -0.6261 -1.9921 11173TIP3 OH2 4417 11.992 4.703 13.747 -0.5300 0.5941 -0.7939 11173TIP3 H1 4418 11.978 4.641 13.676 -1.9668 -1.3516 1.0674 11173TIP3 H2 4419 11.904 4.726 13.777 0.0267 2.0456 -0.1887 11174TIP3 OH2 4420 1.853 10.796 10.393 0.2656 0.3290 0.1554 11174TIP3 H1 4421 1.901 10.879 10.393 0.2613 0.3659 1.6714 11174TIP3 H2 4422 1.920 10.730 10.410 -0.0747 0.3223 1.6648 11175TIP3 OH2 4423 3.768 2.905 1.005 -0.1501 -0.5479 -0.0674 11175TIP3 H1 4424 3.733 2.815 1.003 -1.2707 -0.1342 -0.0523 11175TIP3 H2 4425 3.737 2.941 1.088 -1.0034 0.3326 -0.7517 11176TIP3 OH2 4426 0.984 9.969 14.317 -0.3468 -0.2058 -0.6550 11176TIP3 H1 4427 1.025 10.054 14.299 1.0239 -0.4808 0.9398 11176TIP3 H2 4428 1.053 9.918 14.360 -1.4246 -1.8279 -0.7903 11177TIP3 OH2 4429 6.293 1.521 8.536 -0.1811 -0.0832 -0.1209 11177TIP3 H1 4430 6.385 1.526 8.509 -0.2136 -1.6816 -0.6438 11177TIP3 H2 4431 6.296 1.478 8.622 -0.4623 -0.5812 -0.3574 11178TIP3 OH2 4432 8.403 9.654 11.427 0.1155 -0.2196 -0.2792 11178TIP3 H1 4433 8.376 9.745 11.410 -0.8351 -0.2162 1.1521 11178TIP3 H2 4434 8.322 9.604 11.425 0.8415 -1.6125 -3.8719 11179TIP3 OH2 4435 8.208 3.965 11.179 -0.0806 0.8872 0.4314 11179TIP3 H1 4436 8.250 3.890 11.222 0.5937 1.4198 0.7114 11179TIP3 H2 4437 8.186 4.025 11.250 -1.7427 0.4316 0.3469 11180TIP3 OH2 4438 3.837 1.936 13.807 -0.3167 -0.6356 0.1887 11180TIP3 H1 4439 3.920 1.972 13.776 -0.2382 -1.1220 -0.1737 11180TIP3 H2 4440 3.851 1.921 13.900 -0.0508 -0.5655 0.1620 11181TIP3 OH2 4441 0.955 9.703 11.653 -0.4786 -0.1786 -0.1497 11181TIP3 H1 4442 0.880 9.650 11.681 0.9450 -2.1970 0.0409 11181TIP3 H2 4443 0.938 9.790 11.690 -1.5949 -1.1938 1.9081 11182TIP3 OH2 4444 10.636 0.670 0.777 0.2738 -0.3284 0.8158 11182TIP3 H1 4445 10.563 0.669 0.716 0.8495 -0.8964 0.1240 11182TIP3 H2 4446 10.664 0.762 0.781 1.5496 -0.5524 -1.3965 11183TIP3 OH2 4447 6.215 4.665 13.567 -0.2614 -0.4557 -0.0085 11183TIP3 H1 4448 6.244 4.738 13.513 -0.7488 -1.1967 -1.3008 11183TIP3 H2 4449 6.130 4.640 13.531 -3.2078 2.2072 4.1783 11184TIP3 OH2 4450 8.106 5.527 0.563 -0.1493 -0.1146 -0.2474 11184TIP3 H1 4451 8.094 5.608 0.611 0.7296 0.4388 -0.9211 11184TIP3 H2 4452 8.026 5.518 0.511 0.3251 1.0943 -1.2460 11185TIP3 OH2 4453 6.729 10.278 13.802 0.7218 0.6762 -0.6903 11185TIP3 H1 4454 6.823 10.292 13.816 0.9116 0.5280 -1.7484 11185TIP3 H2 4455 6.714 10.307 13.712 -1.1235 4.9871 0.7910 11186TIP3 OH2 4456 7.564 6.343 8.868 0.5141 0.0331 0.1019 11186TIP3 H1 4457 7.505 6.268 8.863 0.4970 -0.0153 0.8652 11186TIP3 H2 4458 7.590 6.347 8.961 -1.7986 2.7753 0.7505 11187TIP3 OH2 4459 4.522 6.020 3.580 1.0325 -0.4996 0.2894 11187TIP3 H1 4460 4.595 5.990 3.525 -1.0969 -1.5564 -2.1476 11187TIP3 H2 4461 4.527 6.115 3.575 1.0262 -0.5542 -1.6658 11188TIP3 OH2 4462 9.619 6.330 3.754 0.3802 -0.0466 -0.8420 11188TIP3 H1 4463 9.661 6.416 3.759 0.6182 -0.2339 0.7558 11188TIP3 H2 4464 9.529 6.346 3.780 0.0080 -0.0383 -2.0690 11189TIP3 OH2 4465 11.768 7.096 10.076 0.1545 -0.6477 0.2880 11189TIP3 H1 4466 11.857 7.125 10.057 0.1715 0.1213 1.4719 11189TIP3 H2 4467 11.779 7.023 10.137 0.0151 -1.6509 -0.8497 11190TIP3 OH2 4468 3.851 0.959 11.211 -0.1298 0.1901 0.2094 11190TIP3 H1 4469 3.916 0.941 11.278 -0.6233 -0.3157 0.5663 11190TIP3 H2 4470 3.891 0.930 11.129 1.5186 3.1441 -0.1825 11191TIP3 OH2 4471 8.895 2.782 14.667 0.2596 -0.0874 0.4806 11191TIP3 H1 4472 8.901 2.717 14.597 1.7531 0.7816 -0.2326 11191TIP3 H2 4473 8.954 2.852 14.641 -1.5325 1.7550 1.0624 11192TIP3 OH2 4474 8.314 8.175 15.102 -0.5108 0.1703 -0.2258 11192TIP3 H1 4475 8.351 8.159 15.015 0.4071 1.3934 -0.0812 11192TIP3 H2 4476 8.329 8.268 15.118 -1.3264 0.1273 0.9449 11193TIP3 OH2 4477 5.391 6.046 10.743 -0.2167 -0.3309 -0.4106 11193TIP3 H1 4478 5.463 6.052 10.806 -0.4131 0.8707 -0.2720 11193TIP3 H2 4479 5.370 5.952 10.739 0.1246 -0.4842 0.9447 11194TIP3 OH2 4480 4.661 2.927 13.914 -0.0270 -0.2083 0.2586 11194TIP3 H1 4481 4.604 2.898 13.842 0.7755 -2.0807 0.3081 11194TIP3 H2 4482 4.628 2.880 13.991 -1.0783 2.0210 1.2546 11195TIP3 OH2 4483 7.365 2.310 10.226 0.9178 -0.2832 0.2274 11195TIP3 H1 4484 7.288 2.361 10.253 0.2719 -0.2510 -1.5394 11195TIP3 H2 4485 7.342 2.220 10.248 0.0086 -0.3746 -0.9748 11196TIP3 OH2 4486 7.332 11.211 12.431 0.3461 0.0850 0.1557 11196TIP3 H1 4487 7.295 11.135 12.386 1.2630 0.3647 -1.1219 11196TIP3 H2 4488 7.257 11.252 12.474 -1.2487 1.5420 -3.5941 11197TIP3 OH2 4489 1.822 10.056 10.666 -0.2301 0.2376 -0.2778 11197TIP3 H1 4490 1.779 10.012 10.739 -0.7432 1.3884 0.1259 11197TIP3 H2 4491 1.865 10.132 10.705 0.2064 0.3999 -1.0458 11198TIP3 OH2 4492 0.387 5.620 1.670 -0.9989 -0.4011 -0.1712 11198TIP3 H1 4493 0.448 5.661 1.609 -1.4587 -0.2309 -0.5211 11198TIP3 H2 4494 0.329 5.690 1.698 -1.0167 -0.5552 0.1880 11199TIP3 OH2 4495 2.463 0.107 5.018 0.1402 0.1189 0.3195 11199TIP3 H1 4496 2.434 0.026 5.061 -1.2136 0.2125 -0.3704 11199TIP3 H2 4497 2.386 0.164 5.019 1.2036 1.6271 1.2589 11200TIP3 OH2 4498 2.954 1.690 10.488 0.0149 -0.3752 0.5727 11200TIP3 H1 4499 2.985 1.780 10.495 0.3964 -0.1328 -2.5724 11200TIP3 H2 4500 2.876 1.686 10.543 -1.0776 2.4447 -0.5813 11201TIP3 OH2 4501 2.888 1.792 2.042 -0.2539 0.6064 -0.4562 11201TIP3 H1 4502 2.921 1.873 2.080 -0.1279 0.1868 0.3450 11201TIP3 H2 4503 2.859 1.817 1.954 -2.0264 1.9204 0.4518 11202TIP3 OH2 4504 0.428 1.011 14.431 -0.2328 -0.7605 0.3436 11202TIP3 H1 4505 0.450 0.925 14.469 0.3517 0.4080 2.8783 11202TIP3 H2 4506 0.461 1.074 14.495 -0.1209 1.3992 -1.7330 11203TIP3 OH2 4507 4.460 2.209 2.904 -0.7163 0.1846 0.0001 11203TIP3 H1 4508 4.390 2.269 2.929 -0.4373 0.4791 0.0824 11203TIP3 H2 4509 4.430 2.123 2.934 -0.1075 0.6023 1.9923 11204TIP3 OH2 4510 5.392 2.851 4.222 0.2086 -0.5077 0.1112 11204TIP3 H1 4511 5.472 2.804 4.245 0.9767 -0.0794 -1.5458 11204TIP3 H2 4512 5.420 2.916 4.158 -0.7159 2.5759 2.5957 11205TIP3 OH2 4513 3.663 9.225 10.998 0.1143 -0.1190 0.4390 11205TIP3 H1 4514 3.576 9.239 11.034 0.1172 -0.9531 0.8033 11205TIP3 H2 4515 3.677 9.299 10.939 0.3676 1.6292 2.5711 11206TIP3 OH2 4516 4.671 9.503 9.730 0.4967 -0.2150 0.0644 11206TIP3 H1 4517 4.700 9.412 9.734 0.6693 -0.1031 1.9508 11206TIP3 H2 4518 4.580 9.497 9.701 0.8706 -0.8805 -1.0526 11207TIP3 OH2 4519 9.574 7.790 3.250 -0.1156 0.5547 0.7054 11207TIP3 H1 4520 9.503 7.757 3.196 -0.4670 -0.0900 1.5422 11207TIP3 H2 4521 9.601 7.871 3.207 -0.3957 0.0703 -0.4087 11208TIP3 OH2 4522 5.863 11.046 9.049 0.0169 0.8692 -0.5704 11208TIP3 H1 4523 5.844 11.101 9.125 -1.4430 0.5187 -0.6540 11208TIP3 H2 4524 5.804 10.971 9.058 2.1891 -0.8924 -0.2951 11209TIP3 OH2 4525 6.932 3.972 4.849 -0.6288 0.9065 0.2501 11209TIP3 H1 4526 6.990 3.966 4.924 0.3451 0.9659 -0.4806 11209TIP3 H2 4527 6.935 3.886 4.808 -0.5023 1.1205 -0.1949 11210TIP3 OH2 4528 3.445 12.065 2.818 0.1539 0.4114 0.2230 11210TIP3 H1 4529 3.397 11.992 2.858 0.6560 0.5238 1.0642 11210TIP3 H2 4530 3.404 0.020 2.856 0.3160 0.5323 0.1487 11211TIP3 OH2 4531 5.843 8.890 11.097 0.3726 -0.0222 0.0535 11211TIP3 H1 4532 5.849 8.806 11.144 1.8223 -0.8103 -1.4282 11211TIP3 H2 4533 5.749 8.906 11.088 0.0558 -0.6740 1.7004 11212TIP3 OH2 4534 8.090 11.714 10.888 0.4635 0.5423 -0.2315 11212TIP3 H1 4535 8.058 11.626 10.868 2.7490 -0.1250 -1.2911 11212TIP3 H2 4536 8.124 11.747 10.805 0.3713 2.1168 0.3225 11213TIP3 OH2 4537 4.130 7.143 10.977 0.9118 0.5701 -0.2460 11213TIP3 H1 4538 4.179 7.071 11.016 0.8000 0.9654 0.6489 11213TIP3 H2 4539 4.134 7.213 11.042 0.1696 1.0232 -0.6721 11214TIP3 OH2 4540 6.510 2.493 3.254 -0.4824 0.9244 0.2629 11214TIP3 H1 4541 6.512 2.512 3.161 0.4337 2.9232 0.6349 11214TIP3 H2 4542 6.422 2.519 3.282 -0.1535 2.1290 0.2513 11215TIP3 OH2 4543 7.596 8.527 11.345 0.4638 0.0728 0.2609 11215TIP3 H1 4544 7.549 8.597 11.391 2.1604 0.7245 1.1290 11215TIP3 H2 4545 7.640 8.478 11.415 -0.1178 -1.4397 -0.3974 11216TIP3 OH2 4546 11.400 8.418 4.404 -0.0817 0.7413 0.1533 11216TIP3 H1 4547 11.321 8.470 4.419 -0.0003 1.2791 -1.1101 11216TIP3 H2 4548 11.368 8.328 4.397 -0.4798 0.8615 0.3946 11217TIP3 OH2 4549 9.891 6.678 15.444 0.4596 -0.1354 0.6230 11217TIP3 H1 4550 9.861 6.633 15.365 0.7114 -0.7834 0.8944 11217TIP3 H2 4551 9.825 6.745 15.460 0.7625 0.4559 -0.5267 11218TIP3 OH2 4552 4.317 11.411 4.915 0.3090 -0.3958 0.1013 11218TIP3 H1 4553 4.223 11.426 4.916 0.4230 0.3941 1.4325 11218TIP3 H2 4554 4.330 11.336 4.974 0.4908 -0.7018 -0.3230 11219TIP3 OH2 4555 0.869 10.309 5.285 0.1282 -0.4195 0.2042 11219TIP3 H1 4556 0.819 10.279 5.361 2.7432 -0.4964 2.0349 11219TIP3 H2 4557 0.867 10.235 5.224 -1.2688 -0.6959 0.5524 11220TIP3 OH2 4558 1.548 3.127 0.969 -0.2450 0.1083 0.6845 11220TIP3 H1 4559 1.453 3.132 0.954 -0.1971 -0.7147 0.0359 11220TIP3 H2 4560 1.561 3.168 1.054 -1.4141 -1.4901 1.6795 11221TIP3 OH2 4561 5.690 9.779 12.522 -0.5529 -0.4772 0.3074 11221TIP3 H1 4562 5.669 9.872 12.510 0.0083 -0.6431 -3.0532 11221TIP3 H2 4563 5.605 9.738 12.541 -0.9430 0.6020 1.0044 11222TIP3 OH2 4564 3.347 10.947 0.284 0.3206 -0.0743 -0.2886 11222TIP3 H1 4565 3.386 10.893 0.215 0.5386 0.6445 -0.7437 11222TIP3 H2 4566 3.393 11.031 0.277 -1.0663 0.6745 -0.6010 11223TIP3 OH2 4567 7.954 8.182 11.628 -0.6133 0.6010 0.1418 11223TIP3 H1 4568 8.020 8.225 11.681 -0.3954 0.3121 0.1052 11223TIP3 H2 4569 7.924 8.109 11.682 0.4075 -0.3724 -0.5663 11224TIP3 OH2 4570 5.473 6.620 5.648 -0.3907 -0.3763 -0.1865 11224TIP3 H1 4571 5.469 6.540 5.701 0.3513 -1.5952 -1.8867 11224TIP3 H2 4572 5.506 6.591 5.563 -2.6400 1.2863 -1.7500 11225TIP3 OH2 4573 7.930 11.782 9.073 -0.5539 -0.5721 -0.2358 11225TIP3 H1 4574 7.913 11.692 9.044 -1.2971 -1.0432 1.5102 11225TIP3 H2 4575 7.930 11.776 9.169 1.8195 0.8762 -0.0810 11226TIP3 OH2 4576 0.589 0.275 4.440 -0.4334 0.4298 -0.1861 11226TIP3 H1 4577 0.609 0.332 4.366 -2.6418 0.2564 -1.0112 11226TIP3 H2 4578 0.603 0.187 4.407 3.6536 0.3046 1.2953 11227TIP3 OH2 4579 4.088 0.396 10.009 0.7402 0.1358 0.1726 11227TIP3 H1 4580 4.180 0.390 10.035 0.3423 -4.4475 1.5724 11227TIP3 H2 4581 4.084 0.350 9.925 -0.4383 -2.2835 1.4204 11228TIP3 OH2 4582 7.477 4.911 15.284 0.3166 0.4867 -0.0420 11228TIP3 H1 4583 7.416 4.957 15.227 0.3755 -0.4817 -0.9344 11228TIP3 H2 4584 7.422 4.875 15.353 0.1051 0.9176 0.0176 11229TIP3 OH2 4585 9.121 9.257 2.500 -0.2321 0.6444 -0.0636 11229TIP3 H1 4586 9.086 9.264 2.588 -2.2861 -0.9100 -0.6682 11229TIP3 H2 4587 9.116 9.346 2.465 0.6861 1.2961 1.3567 11230TIP3 OH2 4588 5.529 2.644 1.360 -0.9527 0.1374 0.1285 11230TIP3 H1 4589 5.577 2.661 1.278 -1.1406 -1.5795 -0.3764 11230TIP3 H2 4590 5.511 2.731 1.396 2.6657 0.9245 0.4402 11231TIP3 OH2 4591 11.156 7.517 4.620 -0.4179 0.3187 0.5354 11231TIP3 H1 4592 11.170 7.608 4.595 0.6438 0.4538 1.5401 11231TIP3 H2 4593 11.201 7.466 4.553 -0.1904 0.5587 0.5067 11232TIP3 OH2 4594 9.423 8.699 14.601 -0.1547 0.1170 -0.4752 11232TIP3 H1 4595 9.472 8.628 14.643 -0.0682 0.6422 0.3283 11232TIP3 H2 4596 9.464 8.709 14.515 -0.1349 -0.7671 -0.5745 11233TIP3 OH2 4597 11.142 5.384 5.203 -0.1780 -0.6804 -0.0633 11233TIP3 H1 4598 11.074 5.414 5.263 -0.0175 -0.4250 -0.0076 11233TIP3 H2 4599 11.177 5.464 5.163 -0.0130 -0.8190 -0.2033 11234TIP3 OH2 4600 12.056 10.166 2.743 0.3189 0.1840 -0.4151 11234TIP3 H1 4601 12.089 10.111 2.814 -1.1916 0.0179 0.1913 11234TIP3 H2 4602 12.044 10.252 2.784 -0.5600 0.0863 -0.4450 11235TIP3 OH2 4603 2.697 9.147 13.172 -1.1636 0.6353 -0.3855 11235TIP3 H1 4604 2.771 9.108 13.127 -0.9541 -0.2091 0.6450 11235TIP3 H2 4605 2.711 9.242 13.163 0.6986 0.5361 0.7499 11236TIP3 OH2 4606 5.329 0.213 15.384 -0.4335 0.0920 0.4141 11236TIP3 H1 4607 5.393 0.266 15.336 -1.8263 -0.7530 -2.5820 11236TIP3 H2 4608 5.357 0.123 15.370 -3.0840 -0.4214 -2.4876 11237TIP3 OH2 4609 5.613 3.546 14.169 0.1199 0.3348 0.0595 11237TIP3 H1 4610 5.566 3.477 14.216 0.3401 1.0618 1.4209 11237TIP3 H2 4611 5.573 3.627 14.201 0.7136 0.8761 -0.5461 11238TIP3 OH2 4612 10.977 4.607 4.510 0.8239 0.1474 -0.1906 11238TIP3 H1 4613 10.993 4.524 4.464 -0.8613 0.7269 -1.9907 11238TIP3 H2 4614 10.910 4.586 4.575 0.3828 0.0614 -0.6586 11239TIP3 OH2 4615 5.784 3.421 4.950 0.1353 0.2300 -0.5489 11239TIP3 H1 4616 5.774 3.516 4.948 0.7556 0.3813 1.3184 11239TIP3 H2 4617 5.711 3.391 5.005 -0.1118 -0.3941 -1.2054 11240TIP3 OH2 4618 1.707 0.735 13.133 0.5967 0.5513 0.4619 11240TIP3 H1 4619 1.644 0.805 13.150 0.3130 0.7528 -1.2721 11240TIP3 H2 4620 1.709 0.727 13.038 2.0315 -0.5285 0.5541 11241TIP3 OH2 4621 3.624 2.628 13.485 0.0057 -0.1628 0.4703 11241TIP3 H1 4622 3.666 2.591 13.408 -1.1489 -1.4222 0.3927 11241TIP3 H2 4623 3.614 2.554 13.545 -0.8527 0.3699 1.0186 11242TIP3 OH2 4624 3.178 2.849 10.970 0.0114 0.2799 0.4324 11242TIP3 H1 4625 3.182 2.758 10.998 1.4024 0.4088 0.7565 11242TIP3 H2 4626 3.116 2.850 10.897 1.2050 -1.2466 -0.6659 11243TIP3 OH2 4627 1.567 2.197 15.380 0.4098 0.0641 0.2347 11243TIP3 H1 4628 1.562 2.118 15.433 -1.7554 0.0307 0.0379 11243TIP3 H2 4629 1.654 2.232 15.400 0.4428 -0.9848 2.2916 11244TIP3 OH2 4630 11.733 2.735 13.415 -0.0816 -0.2138 0.2249 11244TIP3 H1 4631 11.757 2.733 13.323 -1.3958 -1.1231 -0.1229 11244TIP3 H2 4632 11.773 2.657 13.452 0.2516 0.0291 0.3851 11245TIP3 OH2 4633 3.426 6.291 14.410 0.2491 -0.1804 0.2762 11245TIP3 H1 4634 3.486 6.259 14.477 0.3227 -0.6266 0.0049 11245TIP3 H2 4635 3.368 6.217 14.393 0.3704 -0.1453 -0.3044 11246TIP3 OH2 4636 11.102 2.054 4.855 -0.3475 -0.0909 0.7321 11246TIP3 H1 4637 11.012 2.030 4.877 -0.5129 -1.6237 -1.3129 11246TIP3 H2 4638 11.114 2.140 4.896 -1.7380 -1.0820 3.4589 11247TIP3 OH2 4639 2.233 11.702 2.670 -0.1856 0.1020 0.2806 11247TIP3 H1 4640 2.149 11.733 2.634 -0.9893 0.0102 1.9888 11247TIP3 H2 4641 2.217 11.693 2.764 1.4545 -0.9031 0.4990 11248TIP3 OH2 4642 2.260 10.331 2.611 0.3074 -0.0747 -0.2189 11248TIP3 H1 4643 2.196 10.314 2.542 1.1549 0.9794 -1.2955 11248TIP3 H2 4644 2.291 10.243 2.636 -1.8711 -0.6445 0.6925 11249TIP3 OH2 4645 9.998 1.694 14.217 -0.1305 0.1698 -0.1269 11249TIP3 H1 4646 10.076 1.736 14.253 -0.8158 -0.5858 2.4155 11249TIP3 H2 4647 10.026 1.662 14.131 1.8247 1.4311 -0.0258 11250TIP3 OH2 4648 0.829 3.704 15.429 -0.3254 -0.2857 0.3647 11250TIP3 H1 4649 0.821 3.777 15.368 -2.3880 -1.7526 -1.2470 11250TIP3 H2 4650 0.924 3.687 15.433 -0.0802 0.0162 -2.2701 11251TIP3 OH2 4651 3.447 5.355 8.375 -0.0111 -0.6586 -0.0438 11251TIP3 H1 4652 3.443 5.316 8.288 -0.8579 1.6610 -1.1197 11251TIP3 H2 4653 3.538 5.382 8.385 -0.3792 1.1235 -1.2131 11252TIP3 OH2 4654 2.044 11.222 0.417 0.8664 0.7008 -0.4759 11252TIP3 H1 4655 2.123 11.272 0.397 0.9208 0.7426 -0.1594 11252TIP3 H2 4656 2.075 11.132 0.432 1.2381 1.1824 2.2483 11253TIP3 OH2 4657 11.624 4.014 14.150 0.4498 1.1093 -0.0250 11253TIP3 H1 4658 11.663 4.076 14.088 0.9307 0.1521 -0.7109 11253TIP3 H2 4659 11.694 3.995 14.213 0.2856 1.3008 0.2195 11254TIP3 OH2 4660 10.410 5.182 10.018 0.1067 -0.3928 0.7600 11254TIP3 H1 4661 10.403 5.151 9.928 -1.1111 -0.4053 0.8444 11254TIP3 H2 4662 10.492 5.231 10.020 -0.2460 0.3011 -0.5769 11255TIP3 OH2 4663 7.567 10.708 10.906 -0.4536 0.7404 -0.5668 11255TIP3 H1 4664 7.642 10.724 10.963 -1.0747 3.0334 -0.2796 11255TIP3 H2 4665 7.541 10.618 10.925 1.9766 0.0097 -0.4379 11256TIP3 OH2 4666 4.298 6.474 0.471 -0.2498 -0.2206 0.2185 11256TIP3 H1 4667 4.260 6.556 0.501 0.9954 -0.0783 1.4739 11256TIP3 H2 4668 4.378 6.499 0.426 -0.1864 -0.7110 0.0429 11257TIP3 OH2 4669 6.356 7.258 13.485 -0.8553 -0.2622 -1.0856 11257TIP3 H1 4670 6.393 7.252 13.573 -1.9235 0.5229 -0.5620 11257TIP3 H2 4671 6.428 7.231 13.427 0.2622 0.3801 -0.0568 11258TIP3 OH2 4672 11.159 8.689 11.390 -0.3657 0.1142 -0.0862 11258TIP3 H1 4673 11.206 8.640 11.456 -0.9054 1.6992 1.5606 11258TIP3 H2 4674 11.226 8.737 11.342 -0.1020 0.2582 0.4300 11259TIP3 OH2 4675 5.605 4.113 10.547 -0.3146 0.3232 0.2756 11259TIP3 H1 4676 5.601 4.128 10.642 -1.1326 0.9894 0.1536 11259TIP3 H2 4677 5.596 4.201 10.509 0.6393 0.1355 -0.4166 11260TIP3 OH2 4678 7.663 4.293 11.188 -0.3858 0.2022 -0.6088 11260TIP3 H1 4679 7.604 4.219 11.171 -0.2056 0.0930 -0.7703 11260TIP3 H2 4680 7.749 4.252 11.198 -0.4889 0.2498 0.6409 11261TIP3 OH2 4681 7.755 9.144 10.153 0.0018 0.2547 -0.0555 11261TIP3 H1 4682 7.825 9.081 10.135 0.5883 0.3547 1.7054 11261TIP3 H2 4683 7.800 9.228 10.156 -0.1689 0.3173 1.1011 11262TIP3 OH2 4684 10.416 10.918 10.367 -0.0983 -0.6876 0.1057 11262TIP3 H1 4685 10.480 10.853 10.339 0.9367 0.5061 -0.4165 11262TIP3 H2 4686 10.345 10.911 10.303 1.3681 0.6818 -1.7792 11263TIP3 OH2 4687 4.477 4.849 14.919 0.2524 -0.4560 -0.3944 11263TIP3 H1 4688 4.393 4.809 14.897 -2.0912 3.6940 -0.1318 11263TIP3 H2 4689 4.491 4.826 15.011 -1.8513 0.5101 0.2404 11264TIP3 OH2 4690 1.124 11.553 1.007 0.1259 0.8518 0.1411 11264TIP3 H1 4691 1.066 11.629 0.996 0.3572 0.8741 -1.0768 11264TIP3 H2 4692 1.142 11.550 1.100 -1.2618 1.2841 0.4527 11265TIP3 OH2 4693 6.414 4.002 11.252 0.1072 -0.2635 0.3392 11265TIP3 H1 4694 6.418 3.968 11.163 -0.6852 -1.2232 0.6474 11265TIP3 H2 4695 6.433 3.926 11.308 1.3015 0.4750 0.9869 11266TIP3 OH2 4696 0.900 11.189 5.564 -0.1721 0.1573 0.2222 11266TIP3 H1 4697 0.936 11.105 5.593 -0.7386 -0.1037 0.2020 11266TIP3 H2 4698 0.921 11.194 5.471 -0.3298 -0.0699 0.1732 11267TIP3 OH2 4699 5.498 11.699 4.870 -0.3343 -0.4323 0.4352 11267TIP3 H1 4700 5.542 11.776 4.835 3.4245 -1.6315 2.0451 11267TIP3 H2 4701 5.489 11.716 4.964 -3.2911 -0.3616 0.2354 11268TIP3 OH2 4702 6.886 3.032 2.984 0.0194 -0.0895 -0.3734 11268TIP3 H1 4703 6.824 3.011 2.914 -1.0126 -2.1082 1.0353 11268TIP3 H2 4704 6.831 3.053 3.059 0.9676 -1.7922 0.8743 11269TIP3 OH2 4705 11.919 11.666 4.514 -0.1344 0.1050 0.5095 11269TIP3 H1 4706 12.013 11.645 4.518 0.1527 1.0234 -0.7701 11269TIP3 H2 4707 11.876 11.582 4.500 0.4042 -0.4503 2.0047 11270TIP3 OH2 4708 8.751 8.070 14.048 0.1232 -0.2581 1.0362 11270TIP3 H1 4709 8.825 8.083 14.108 2.1261 2.4461 -1.7336 11270TIP3 H2 4710 8.689 8.139 14.071 0.7958 0.6467 0.2151 11271TIP3 OH2 4711 4.971 12.116 12.792 0.4788 -0.2287 -0.5885 11271TIP3 H1 4712 4.912 0.052 12.839 0.4872 -1.6779 1.3997 11271TIP3 H2 4713 4.932 12.107 12.705 -1.8400 -0.5074 0.4052 11272TIP3 OH2 4714 10.854 9.485 11.730 0.5970 0.1250 0.1667 11272TIP3 H1 4715 10.768 9.465 11.694 -0.1610 -0.6508 2.2599 11272TIP3 H2 4716 10.908 9.409 11.708 0.1020 -0.4101 0.7884 11273TIP3 OH2 4717 4.324 0.069 10.506 -0.0442 0.5490 -0.2046 11273TIP3 H1 4718 4.281 0.072 10.591 -0.6306 0.7290 -0.5093 11273TIP3 H2 4719 4.257 0.096 10.443 -0.1145 -1.1739 -0.9262 11274TIP3 OH2 4720 3.335 9.264 1.932 -0.5030 0.4138 0.1253 11274TIP3 H1 4721 3.264 9.239 1.991 -0.2227 0.5196 0.5075 11274TIP3 H2 4722 3.411 9.215 1.962 -0.3146 0.6012 -0.0371 11275TIP3 OH2 4723 1.988 2.394 0.572 0.5985 0.2296 0.0353 11275TIP3 H1 4724 1.927 2.382 0.645 0.1048 1.9062 -0.0655 11275TIP3 H2 4725 2.063 2.440 0.610 1.2629 -0.6968 -0.1118 11276TIP3 OH2 4726 2.935 4.418 15.052 0.0538 0.2269 -0.4210 11276TIP3 H1 4727 3.023 4.419 15.015 0.1439 1.9045 -0.2491 11276TIP3 H2 4728 2.891 4.493 15.012 -0.7393 0.4338 0.7644 11277TIP3 OH2 4729 9.641 0.852 14.116 0.2694 -0.8516 0.1467 11277TIP3 H1 4730 9.700 0.779 14.132 2.2864 0.7243 0.3333 11277TIP3 H2 4731 9.608 0.876 14.203 -1.5061 -2.3480 -0.0624 11278TIP3 OH2 4732 9.619 4.783 5.786 1.0124 0.1683 -0.3000 11278TIP3 H1 4733 9.620 4.752 5.877 -1.7282 1.3457 0.2537 11278TIP3 H2 4734 9.656 4.871 5.791 1.6283 -0.0813 -0.4734 11279TIP3 OH2 4735 3.777 5.738 4.014 -0.1329 0.4864 0.5845 11279TIP3 H1 4736 3.869 5.764 4.016 -0.4567 1.7968 -0.2446 11279TIP3 H2 4737 3.729 5.818 4.037 -1.1274 0.2960 -0.7117 11280TIP3 OH2 4738 1.833 2.467 4.145 -0.2920 -0.3962 -0.3106 11280TIP3 H1 4739 1.914 2.502 4.105 -0.1887 -0.2977 -0.0204 11280TIP3 H2 4740 1.766 2.480 4.078 -0.3665 0.8467 -0.0298 11281TIP3 OH2 4741 3.822 4.591 4.932 0.1483 0.6746 0.7384 11281TIP3 H1 4742 3.849 4.551 4.849 -1.7293 0.0999 0.3415 11281TIP3 H2 4743 3.899 4.638 4.963 1.4765 -0.6877 -0.3652 11282TIP3 OH2 4744 11.240 3.942 4.342 -0.0001 0.1285 0.2633 11282TIP3 H1 4745 11.159 3.980 4.374 -0.8589 -1.1852 -0.2503 11282TIP3 H2 4746 11.269 3.884 4.412 0.0996 0.0393 0.1486 11283TIP3 OH2 4747 3.305 11.281 3.236 -0.2611 0.5509 -0.3395 11283TIP3 H1 4748 3.222 11.234 3.244 1.1639 -2.1965 -0.5012 11283TIP3 H2 4749 3.316 11.325 3.321 -0.7861 -1.0155 0.5824 11284TIP3 OH2 4750 7.736 3.724 12.216 -0.3806 0.0140 0.4894 11284TIP3 H1 4751 7.747 3.774 12.297 -0.7035 -0.9525 1.1348 11284TIP3 H2 4752 7.674 3.776 12.164 -0.5596 0.3801 1.0663 11285TIP3 OH2 4753 0.593 6.053 3.140 -0.1446 0.0815 -0.0060 11285TIP3 H1 4754 0.661 6.005 3.186 0.2737 0.0468 -0.6482 11285TIP3 H2 4755 0.591 6.014 3.052 -0.4924 0.5642 -0.2183 11286TIP3 OH2 4756 2.421 2.321 10.261 -0.4289 0.6237 -0.7672 11286TIP3 H1 4757 2.353 2.388 10.254 -1.7822 -0.4963 1.0953 11286TIP3 H2 4758 2.377 2.239 10.243 -1.0485 -0.8174 5.2400 11287TIP3 OH2 4759 4.386 4.222 15.087 0.1730 0.3665 0.1085 11287TIP3 H1 4760 4.419 4.178 15.009 0.9256 1.4606 -0.2212 11287TIP3 H2 4761 4.337 4.298 15.053 -0.8512 -0.0139 0.6663 11288TIP3 OH2 4762 6.355 2.418 11.459 0.1116 -0.0839 0.1371 11288TIP3 H1 4763 6.379 2.325 11.461 1.9749 0.3773 0.9867 11288TIP3 H2 4764 6.366 2.444 11.368 1.8639 -0.1635 0.3046 11289TIP3 OH2 4765 10.877 12.036 4.560 0.2420 -0.8594 0.6606 11289TIP3 H1 4766 10.887 12.122 4.517 1.1508 -0.8033 0.9791 11289TIP3 H2 4767 10.847 12.057 4.648 0.0255 -0.9034 0.6001 11290TIP3 OH2 4768 2.698 1.860 14.037 -0.0624 -0.6253 -0.0376 11290TIP3 H1 4769 2.717 1.778 14.082 -2.3628 -0.1377 2.0984 11290TIP3 H2 4770 2.610 1.848 14.001 -0.2218 0.6764 -0.1521 11291TIP3 OH2 4771 7.389 11.608 1.382 -0.0480 0.0916 -0.7978 11291TIP3 H1 4772 7.446 11.636 1.453 -1.9364 3.9191 -0.5523 11291TIP3 H2 4773 7.437 11.629 1.302 0.1714 0.2219 -0.6314 11292TIP3 OH2 4774 0.568 4.498 5.005 -0.0697 0.2856 0.3301 11292TIP3 H1 4775 0.582 4.405 4.988 0.5969 0.3458 0.5328 11292TIP3 H2 4776 0.605 4.513 5.091 0.7294 0.9468 -0.1143 11293TIP3 OH2 4777 1.230 0.778 2.441 -0.7262 -0.0941 -0.5306 11293TIP3 H1 4778 1.177 0.774 2.521 -1.2030 0.8709 -0.7833 11293TIP3 H2 4779 1.173 0.742 2.373 -0.1683 -1.3115 -0.3744 11294TIP3 OH2 4780 2.914 11.853 2.668 0.3338 -0.2888 0.0405 11294TIP3 H1 4781 2.883 11.880 2.755 0.5182 0.5681 -0.1517 11294TIP3 H2 4782 2.845 11.795 2.634 0.0109 -0.1990 0.5320 11295TIP3 OH2 4783 10.263 5.974 14.099 0.2086 -0.1288 -0.1450 11295TIP3 H1 4784 10.202 5.907 14.067 -0.2704 0.2851 -0.1187 11295TIP3 H2 4785 10.333 5.925 14.141 0.7445 -0.6740 -1.6411 11296TIP3 OH2 4786 7.300 0.513 12.582 -0.0816 -0.0865 -0.3762 11296TIP3 H1 4787 7.360 0.585 12.604 -0.7711 -0.0353 1.5011 11296TIP3 H2 4788 7.291 0.463 12.663 -2.5377 -0.1133 -0.5924 11297TIP3 OH2 4789 10.883 0.426 11.260 -0.0034 -0.5486 -0.5084 11297TIP3 H1 4790 10.918 0.486 11.326 0.7275 0.3809 -1.7085 11297TIP3 H2 4791 10.859 0.347 11.309 -0.2780 0.4318 0.9904 11298TIP3 OH2 4792 8.304 10.558 10.352 -0.0927 0.4166 -0.1618 11298TIP3 H1 4793 8.344 10.471 10.363 -0.1066 0.3933 -0.2907 11298TIP3 H2 4794 8.247 10.568 10.428 -1.0097 -0.1920 -0.7398 11299TIP3 OH2 4795 4.833 5.237 2.058 -0.8900 0.7583 -0.1646 11299TIP3 H1 4796 4.810 5.184 1.982 -1.2655 -1.1039 1.1637 11299TIP3 H2 4797 4.922 5.266 2.041 -1.5357 1.8078 -2.0388 11300TIP3 OH2 4798 10.163 11.091 1.725 -0.1272 -0.1135 -0.1400 11300TIP3 H1 4799 10.117 11.137 1.654 -0.4203 0.2052 0.2517 11300TIP3 H2 4800 10.208 11.019 1.681 1.4602 1.3203 -0.9877 11301TIP3 OH2 4801 8.006 11.632 3.887 0.2358 0.2378 0.5578 11301TIP3 H1 4802 7.990 11.706 3.946 0.3496 0.0358 0.8496 11301TIP3 H2 4803 8.085 11.591 3.923 0.4242 0.2356 0.1393 11302TIP3 OH2 4804 0.368 5.526 12.199 -0.3817 0.5760 0.4919 11302TIP3 H1 4805 0.351 5.501 12.290 1.0655 -2.8747 -0.0479 11302TIP3 H2 4806 0.462 5.546 12.198 0.1381 -1.6225 -0.5721 11303TIP3 OH2 4807 10.957 4.898 0.879 -0.4799 -0.2211 -0.2937 11303TIP3 H1 4808 10.949 4.811 0.918 -1.2963 -0.0316 0.0041 11303TIP3 H2 4809 11.051 4.914 0.874 -0.3170 -0.3298 1.4915 11304TIP3 OH2 4810 10.500 11.537 3.267 0.3635 0.1735 0.6696 11304TIP3 H1 4811 10.556 11.613 3.251 1.1486 -0.4532 0.4226 11304TIP3 H2 4812 10.548 11.485 3.332 0.4604 -0.7806 -0.1507 11305TIP3 OH2 4813 9.937 0.920 11.115 0.0821 0.2045 0.3533 11305TIP3 H1 4814 10.027 0.946 11.093 -0.2245 1.3556 0.4124 11305TIP3 H2 4815 9.915 0.971 11.192 -0.5228 -0.3162 0.5361 11306TIP3 OH2 4816 10.357 8.939 4.774 0.3101 -0.2813 0.3041 11306TIP3 H1 4817 10.362 9.023 4.819 1.3869 -0.3758 0.3744 11306TIP3 H2 4818 10.419 8.882 4.821 -1.4493 -1.5831 1.2074 11307TIP3 OH2 4819 2.710 9.008 10.751 0.7066 0.4878 -0.3504 11307TIP3 H1 4820 2.772 9.047 10.812 -0.6474 0.9338 0.7908 11307TIP3 H2 4821 2.630 8.996 10.802 -1.2559 2.9899 -2.5432 11308TIP3 OH2 4822 4.397 0.024 13.156 0.9735 -0.8760 0.2718 11308TIP3 H1 4823 4.426 0.078 13.230 0.1358 -1.8191 1.3324 11308TIP3 H2 4824 4.350 12.075 13.197 -1.3488 -0.3369 -1.2556 11309TIP3 OH2 4825 2.157 5.819 13.085 -0.2123 -0.6070 0.1819 11309TIP3 H1 4826 2.168 5.829 13.179 -0.7237 -0.1273 0.1986 11309TIP3 H2 4827 2.231 5.765 13.057 0.2654 -0.2667 0.7701 11310TIP3 OH2 4828 10.631 2.475 1.166 0.4517 -0.6153 -0.1596 11310TIP3 H1 4829 10.635 2.462 1.071 -1.9646 -2.0262 -0.1461 11310TIP3 H2 4830 10.621 2.387 1.202 0.7902 -0.0533 1.3864 11311TIP3 OH2 4831 3.765 2.454 11.583 -0.0385 -0.5501 0.0276 11311TIP3 H1 4832 3.746 2.542 11.553 1.8220 -0.0463 0.1789 11311TIP3 H2 4833 3.681 2.419 11.611 -0.7911 1.2348 0.1111 11312TIP3 OH2 4834 9.650 4.622 14.514 -0.0161 0.0797 0.3556 11312TIP3 H1 4835 9.581 4.684 14.536 -2.0831 -2.0416 0.2315 11312TIP3 H2 4836 9.657 4.628 14.418 -3.0315 -2.4689 -0.1885 11313TIP3 OH2 4837 5.910 11.716 1.312 0.2529 -0.0644 -0.1148 11313TIP3 H1 4838 5.830 11.734 1.264 0.9923 -0.2998 -1.4785 11313TIP3 H2 4839 5.946 11.637 1.272 1.7980 0.7283 -0.4063 11314TIP3 OH2 4840 3.731 1.275 14.300 -0.0032 -0.2341 -0.0144 11314TIP3 H1 4841 3.666 1.313 14.241 -0.7465 -1.4831 -0.0271 11314TIP3 H2 4842 3.683 1.256 14.380 0.4527 -0.7810 0.1357 11315TIP3 OH2 4843 5.594 3.250 9.279 -0.0563 0.4334 -0.3545 11315TIP3 H1 4844 5.663 3.316 9.266 0.8985 -0.4426 0.0747 11315TIP3 H2 4845 5.545 3.281 9.355 -1.0356 1.7739 -1.4756 11316TIP3 OH2 4846 11.005 3.413 10.748 0.0221 -0.2035 -0.6127 11316TIP3 H1 4847 10.961 3.385 10.668 -0.6645 -1.6064 0.2169 11316TIP3 H2 4848 11.000 3.337 10.806 0.5314 0.7661 0.7561 11317TIP3 OH2 4849 0.486 0.861 3.705 0.0764 -0.2402 -0.5577 11317TIP3 H1 4850 0.547 0.845 3.776 -0.6051 0.0624 0.1072 11317TIP3 H2 4851 0.541 0.877 3.629 0.8129 -1.5665 -0.3422 11318TIP3 OH2 4852 8.016 8.764 10.279 -0.1874 0.1746 0.1956 11318TIP3 H1 4853 7.923 8.751 10.297 -0.0810 0.0821 0.6775 11318TIP3 H2 4854 8.061 8.713 10.346 0.2090 -0.3831 -0.4773 11319TIP3 OH2 4855 3.466 11.633 10.801 -0.5554 0.2949 -0.2281 11319TIP3 H1 4856 3.433 11.673 10.721 0.3500 2.0992 0.2608 11319TIP3 H2 4857 3.429 11.544 10.800 -0.0778 0.0356 -2.9296 11320TIP3 OH2 4858 1.518 0.857 0.849 0.5295 -0.0128 -0.2277 11320TIP3 H1 4859 1.509 0.905 0.767 -1.7179 -0.2475 -0.1865 11320TIP3 H2 4860 1.596 0.803 0.836 2.1439 2.3197 -0.9078 11321TIP3 OH2 4861 5.552 5.826 1.745 0.4472 0.4278 -0.1947 11321TIP3 H1 4862 5.622 5.828 1.810 -1.0064 -0.8460 1.5092 11321TIP3 H2 4863 5.526 5.734 1.741 0.3480 0.4985 -2.4860 11322TIP3 OH2 4864 11.531 3.734 13.350 0.2347 0.6023 -0.2290 11322TIP3 H1 4865 11.509 3.744 13.443 0.9260 -1.3421 0.1949 11322TIP3 H2 4866 11.488 3.653 13.323 -1.1864 1.8788 -2.0578 11323TIP3 OH2 4867 2.024 3.189 11.893 -0.5343 -0.2175 0.0949 11323TIP3 H1 4868 2.033 3.130 11.967 -1.4079 0.2421 0.5883 11323TIP3 H2 4869 2.058 3.273 11.925 -0.0613 -0.2383 -0.3333 11324TIP3 OH2 4870 3.285 8.430 0.277 -0.5369 -0.2454 0.2691 11324TIP3 H1 4871 3.338 8.374 0.220 -2.2813 -1.6180 -0.0960 11324TIP3 H2 4872 3.286 8.385 0.362 -1.0847 -0.2834 0.2597 11325TIP3 OH2 4873 3.520 0.846 12.773 -0.0599 0.4042 -0.5834 11325TIP3 H1 4874 3.537 0.924 12.825 1.3163 -0.0379 -0.3262 11325TIP3 H2 4875 3.545 0.871 12.684 -2.4266 1.1653 -1.1116 11326TIP3 OH2 4876 2.862 9.072 15.378 0.0387 0.1454 0.7039 11326TIP3 H1 4877 2.949 9.057 15.341 -0.5264 0.8879 -1.0048 11326TIP3 H2 4878 2.862 9.166 15.401 -0.8916 0.6002 -1.0098 11327TIP3 OH2 4879 5.891 3.377 14.889 0.3749 0.2125 -0.0829 11327TIP3 H1 4880 5.826 3.308 14.873 -0.0300 0.9435 -1.7592 11327TIP3 H2 4881 5.840 3.458 14.895 0.9922 0.5849 0.2414 11328TIP3 OH2 4882 11.692 5.749 0.577 0.0045 -1.0275 -0.0997 11328TIP3 H1 4883 11.716 5.824 0.632 3.8507 0.3799 -3.2232 11328TIP3 H2 4884 11.727 5.673 0.625 1.3521 -0.1091 0.4434 11329TIP3 OH2 4885 10.627 9.475 2.097 0.2123 0.4723 -0.2677 11329TIP3 H1 4886 10.534 9.470 2.077 -0.3419 2.1349 1.6057 11329TIP3 H2 4887 10.644 9.569 2.110 1.7540 0.0600 1.0279 11330TIP3 OH2 4888 10.335 11.367 13.360 -0.1504 -0.3172 -0.4159 11330TIP3 H1 4889 10.401 11.436 13.371 -1.0455 0.7819 -1.6431 11330TIP3 H2 4890 10.375 11.306 13.299 0.6953 -0.9912 0.7635 11331TIP3 OH2 4891 5.481 0.163 10.456 0.4198 0.2055 0.0039 11331TIP3 H1 4892 5.442 0.109 10.525 0.0015 -1.2818 -1.3284 11331TIP3 H2 4893 5.413 0.226 10.434 1.0712 1.6416 1.8845 11332TIP3 OH2 4894 11.556 1.680 4.468 0.0640 -0.6677 -0.4154 11332TIP3 H1 4895 11.476 1.700 4.516 -0.4058 -1.8167 -0.6804 11332TIP3 H2 4896 11.529 1.618 4.400 0.5390 1.4890 -2.7347 11333TIP3 OH2 4897 11.265 4.528 13.682 0.5878 -0.1113 0.4313 11333TIP3 H1 4898 11.352 4.523 13.722 0.7895 -0.2572 -0.0254 11333TIP3 H2 4899 11.223 4.445 13.707 0.0577 0.5470 1.8369 11334TIP3 OH2 4900 6.272 3.977 9.437 0.8062 0.0795 -0.4180 11334TIP3 H1 4901 6.361 3.986 9.404 1.1221 -0.8541 0.1464 11334TIP3 H2 4902 6.229 3.917 9.377 0.9387 -0.4492 0.0049 11335TIP3 OH2 4903 4.050 10.292 1.232 -0.2665 0.0522 0.5157 11335TIP3 H1 4904 4.008 10.213 1.198 -1.3250 0.2458 1.3184 11335TIP3 H2 4905 4.017 10.363 1.177 0.6906 -0.0493 -0.2107 11336TIP3 OH2 4906 7.069 4.229 10.156 0.4801 0.7693 -0.2861 11336TIP3 H1 4907 7.132 4.300 10.152 1.0594 0.3241 0.6860 11336TIP3 H2 4908 7.108 4.160 10.101 0.9028 0.4574 0.3933 11337TIP3 OH2 4909 11.280 9.298 12.601 -0.1678 -0.1610 0.0575 11337TIP3 H1 4910 11.245 9.322 12.687 0.8612 -4.0133 1.7837 11337TIP3 H2 4911 11.209 9.316 12.540 -1.4460 1.4491 1.8974 11338TIP3 OH2 4912 9.169 9.954 3.819 0.3731 0.1593 0.3014 11338TIP3 H1 4913 9.195 10.023 3.881 1.5469 -0.2971 0.3298 11338TIP3 H2 4914 9.104 9.902 3.868 0.4231 0.4886 0.7291 11339TIP3 OH2 4915 2.593 2.808 1.672 -0.6437 -0.5755 0.7686 11339TIP3 H1 4916 2.576 2.740 1.607 -4.1460 0.6864 0.0992 11339TIP3 H2 4917 2.553 2.775 1.753 -0.2108 -0.3389 1.0832 11340TIP3 OH2 4918 0.222 4.058 6.228 0.0683 0.1389 0.0478 11340TIP3 H1 4919 0.232 4.139 6.278 2.7201 -0.3518 0.4273 11340TIP3 H2 4920 0.269 4.075 6.146 -1.2361 -0.2986 -0.8331 11341TIP3 OH2 4921 10.061 5.656 4.463 0.6597 0.6044 0.2544 11341TIP3 H1 4922 10.089 5.565 4.453 -0.4284 0.2130 0.6207 11341TIP3 H2 4923 10.005 5.672 4.387 -0.7022 0.3478 1.1859 11342TIP3 OH2 4924 4.402 8.103 5.823 -0.4957 -0.5341 -0.0387 11342TIP3 H1 4925 4.404 8.010 5.801 1.6296 -1.0866 2.0522 11342TIP3 H2 4926 4.484 8.138 5.789 -0.9289 0.4120 -0.1328 11343TIP3 OH2 4927 1.616 1.857 3.038 0.5520 0.0787 -0.2293 11343TIP3 H1 4928 1.663 1.844 3.120 0.3577 -0.5467 -0.2062 11343TIP3 H2 4929 1.629 1.775 2.989 0.9599 0.5765 -0.9774 11344TIP3 OH2 4930 2.033 3.659 13.598 0.0892 -0.2914 0.5045 11344TIP3 H1 4931 2.054 3.721 13.668 -0.6193 0.9691 -0.3745 11344TIP3 H2 4932 2.117 3.619 13.576 0.5078 0.1213 1.2903 11345TIP3 OH2 4933 5.172 9.902 6.455 0.0911 -0.6424 -0.3575 11345TIP3 H1 4934 5.117 9.842 6.506 1.6592 -1.4158 0.4949 11345TIP3 H2 4935 5.261 9.881 6.482 0.7831 0.9693 -1.2767 11346TIP3 OH2 4936 4.198 2.099 11.416 0.0937 0.1791 -0.2299 11346TIP3 H1 4937 4.258 2.169 11.443 0.2633 -0.1749 0.3257 11346TIP3 H2 4938 4.249 2.047 11.354 -0.6983 1.7165 -2.3344 11347TIP3 OH2 4939 12.090 6.602 5.978 -0.2391 0.0389 0.2020 11347TIP3 H1 4940 12.114 6.680 6.027 -0.6792 0.3952 -0.1465 11347TIP3 H2 4941 12.056 6.635 5.894 -0.1618 -0.5315 -0.0597 11348TIP3 OH2 4942 6.465 2.201 14.629 0.5504 0.0717 -0.4574 11348TIP3 H1 4943 6.448 2.190 14.722 1.0721 0.7072 -0.2747 11348TIP3 H2 4944 6.379 2.214 14.590 0.1805 -1.6601 -0.2918 11349TIP3 OH2 4945 2.033 11.828 2.517 -0.2167 -0.2454 0.4713 11349TIP3 H1 4946 1.945 11.797 2.539 -0.5396 -0.9134 -1.5112 11349TIP3 H2 4947 2.021 11.920 2.492 -0.9025 -0.9853 -2.2965 11350TIP3 OH2 4948 7.579 5.956 14.027 0.0558 0.5470 -0.0117 11350TIP3 H1 4949 7.502 5.957 14.084 -0.1012 -1.1700 -0.1389 11350TIP3 H2 4950 7.649 5.920 14.082 0.7185 1.8711 0.0312 11351TIP3 OH2 4951 7.606 10.210 1.580 -0.1841 -0.3308 -0.1381 11351TIP3 H1 4952 7.510 10.215 1.576 -0.1938 0.4599 0.7085 11351TIP3 H2 4953 7.635 10.285 1.528 -0.0901 0.9324 1.6471 11352TIP3 OH2 4954 4.574 6.712 11.131 0.0322 0.5871 0.3555 11352TIP3 H1 4955 4.638 6.776 11.160 0.3073 1.1482 -1.3371 11352TIP3 H2 4956 4.621 6.629 11.131 1.5324 1.2778 -2.8221 11353TIP3 OH2 4957 10.098 2.638 1.142 0.4485 0.2135 -0.3689 11353TIP3 H1 4958 10.192 2.644 1.159 0.2479 -0.0101 0.8863 11353TIP3 H2 4959 10.061 2.713 1.189 0.0742 0.7836 -1.5395 11354TIP3 OH2 4960 2.034 1.056 1.625 0.0816 -0.5866 -0.0062 11354TIP3 H1 4961 1.954 1.059 1.678 0.1365 -4.5017 0.5476 11354TIP3 H2 4962 2.104 1.068 1.689 0.0581 0.6591 -0.1790 11355TIP3 OH2 4963 3.524 11.483 13.802 0.1607 -0.5811 -0.2846 11355TIP3 H1 4964 3.598 11.543 13.813 -0.0318 -0.3949 -0.0233 11355TIP3 H2 4965 3.454 11.537 13.767 0.2455 -0.8257 -0.8475 11356TIP3 OH2 4966 2.407 10.809 1.199 -0.1316 0.2998 -0.4025 11356TIP3 H1 4967 2.446 10.804 1.112 -0.4919 -1.3078 -0.5059 11356TIP3 H2 4968 2.481 10.804 1.259 -0.0284 -0.9574 -0.6138 11357TIP3 OH2 4969 6.954 3.902 5.389 0.0546 0.5599 0.3273 11357TIP3 H1 4970 6.894 3.831 5.413 0.4863 -0.1893 -0.7194 11357TIP3 H2 4971 7.030 3.856 5.353 0.2350 1.5764 -0.6105 11358TIP3 OH2 4972 11.716 2.965 13.942 -0.0686 -0.6034 -0.3516 11358TIP3 H1 4973 11.789 2.996 13.996 -0.4456 1.1243 -0.7665 11358TIP3 H2 4974 11.729 2.871 13.935 0.0037 -0.9264 2.7609 11359TIP3 OH2 4975 4.690 9.128 13.481 0.1421 -0.2821 0.5962 11359TIP3 H1 4976 4.676 9.035 13.463 1.4931 -0.6227 1.1896 11359TIP3 H2 4977 4.672 9.172 13.397 1.0485 -1.2495 -0.1293 11360TIP3 OH2 4978 11.693 0.227 12.799 -0.2012 0.0843 -0.7278 11360TIP3 H1 4979 11.788 0.223 12.793 -0.1577 1.0558 -0.8053 11360TIP3 H2 4980 11.671 0.318 12.780 -0.8982 0.7940 2.8479 11361TIP3 OH2 4981 10.868 8.328 0.914 0.1528 -0.2226 -0.0024 11361TIP3 H1 4982 10.791 8.291 0.871 1.6084 -2.1983 -1.0557 11361TIP3 H2 4983 10.908 8.385 0.848 0.2046 -0.0672 0.1613 11362TIP3 OH2 4984 10.049 11.895 11.616 -0.1865 -0.1730 -0.8203 11362TIP3 H1 4985 10.074 11.844 11.693 -1.4393 1.4047 0.6934 11362TIP3 H2 4986 10.021 11.979 11.651 -1.0007 0.5248 -3.0047 11363TIP3 OH2 4987 0.512 2.927 11.821 -0.6036 0.3283 0.3567 11363TIP3 H1 4988 0.438 2.893 11.871 -0.5547 -0.8237 -0.3232 11363TIP3 H2 4989 0.478 3.004 11.776 -0.9132 0.8067 1.3858 11364TIP3 OH2 4990 7.227 4.153 13.234 0.0864 0.3579 0.0878 11364TIP3 H1 4991 7.259 4.240 13.257 -0.6954 0.5529 0.4948 11364TIP3 H2 4992 7.132 4.158 13.247 -0.1125 -0.2097 -1.0287 11365TIP3 OH2 4993 6.577 2.973 1.763 0.4420 0.0066 -0.2774 11365TIP3 H1 4994 6.498 2.922 1.746 0.7348 -0.8860 0.9342 11365TIP3 H2 4995 6.630 2.962 1.684 0.1340 -0.8984 -0.3716 11366TIP3 OH2 4996 0.158 8.559 13.015 -0.0022 -0.1359 -0.3274 11366TIP3 H1 4997 0.198 8.641 12.986 -2.2569 0.6865 -1.3720 11366TIP3 H2 4998 0.191 8.545 13.103 1.3865 1.2270 -0.5979 11367TIP3 OH2 4999 3.855 10.260 9.497 0.4198 0.5201 -0.6040 11367TIP3 H1 5000 3.912 10.323 9.453 -0.8701 1.1633 -1.4109 11367TIP3 H2 5001 3.799 10.225 9.428 -0.4720 0.2314 0.2372 11368TIP3 OH2 5002 4.235 6.603 13.931 -0.2900 -0.2682 0.1320 11368TIP3 H1 5003 4.179 6.562 13.865 -0.2100 -0.0720 -0.0590 11368TIP3 H2 5004 4.222 6.549 14.010 -4.1858 2.2281 1.5168 11369TIP3 OH2 5005 3.587 9.977 2.730 0.2155 -0.6143 0.2325 11369TIP3 H1 5006 3.612 9.890 2.762 0.7428 -0.1973 0.9930 11369TIP3 H2 5007 3.604 9.974 2.636 1.8811 -0.8051 0.5043 11370TIP3 OH2 5008 9.502 11.665 1.026 0.1825 0.1144 -0.0266 11370TIP3 H1 5009 9.463 11.694 1.109 -0.0064 -0.6990 0.1743 11370TIP3 H2 5010 9.466 11.725 0.961 0.7182 1.0752 0.5409 11371TIP3 OH2 5011 3.069 0.861 10.872 0.2831 -0.2135 -0.1935 11371TIP3 H1 5012 3.134 0.799 10.840 -0.2500 -0.8250 -0.1300 11371TIP3 H2 5013 3.071 0.851 10.968 -3.1264 -3.7914 -0.2132 11372TIP3 OH2 5014 2.376 1.933 0.157 0.2970 0.3790 0.5260 11372TIP3 H1 5015 2.435 1.958 0.228 1.5547 1.6771 -0.8960 11372TIP3 H2 5016 2.375 2.009 0.099 0.5035 -1.1429 -1.5780 11373TIP3 OH2 5017 0.637 3.968 11.441 -0.0846 -0.8886 -0.4417 11373TIP3 H1 5018 0.618 3.876 11.458 -1.2359 -0.6740 -0.4768 11373TIP3 H2 5019 0.649 3.973 11.346 1.1213 -1.1949 -0.3076 11374TIP3 OH2 5020 6.843 0.415 3.266 0.1436 -0.8731 0.6463 11374TIP3 H1 5021 6.806 0.371 3.343 0.7224 0.9846 2.0608 11374TIP3 H2 5022 6.771 0.416 3.203 0.3080 -4.4035 0.1979 11375TIP3 OH2 5023 7.704 8.218 13.799 0.5041 0.5967 0.0517 11375TIP3 H1 5024 7.678 8.310 13.797 0.6494 0.6670 1.0065 11375TIP3 H2 5025 7.635 8.174 13.849 -1.3934 -0.4553 -3.1426 11376TIP3 OH2 5026 10.801 8.674 4.694 0.1048 -0.1470 -0.4729 11376TIP3 H1 5027 10.887 8.630 4.691 -0.1935 -0.7464 -3.6323 11376TIP3 H2 5028 10.822 8.765 4.715 1.8084 0.1315 -2.9030 11377TIP3 OH2 5029 8.086 1.590 12.151 0.4024 -0.3909 -0.6072 11377TIP3 H1 5030 8.039 1.507 12.140 -2.6142 1.2708 -1.5192 11377TIP3 H2 5031 8.088 1.605 12.245 -0.6077 -0.6998 -0.5293 11378TIP3 OH2 5032 0.006 4.229 0.194 1.1545 -0.0497 -0.3791 11378TIP3 H1 5033 0.044 4.315 0.209 0.5336 -0.1454 2.4616 11378TIP3 H2 5034 12.062 4.221 0.262 -2.0164 -0.9955 -3.3641 11379TIP3 OH2 5035 2.337 9.309 14.579 -0.0681 -0.0622 -0.2381 11379TIP3 H1 5036 2.251 9.348 14.594 0.2972 0.6633 -0.0109 11379TIP3 H2 5037 2.350 9.251 14.654 0.1065 0.6645 0.3114 11380TIP3 OH2 5038 11.140 6.211 2.475 0.1106 0.1556 -0.0255 11380TIP3 H1 5039 11.111 6.247 2.391 0.1460 -0.8932 -0.4950 11380TIP3 H2 5040 11.235 6.219 2.473 0.0771 0.6659 0.1726 11381TIP3 OH2 5041 0.297 0.655 4.097 -0.3956 -0.3220 0.3039 11381TIP3 H1 5042 0.354 0.717 4.143 -1.7621 0.8896 0.4230 11381TIP3 H2 5043 0.339 0.570 4.110 2.2779 0.6805 -1.0027 11382TIP3 OH2 5044 1.570 2.926 3.870 0.1523 0.8920 0.1336 11382TIP3 H1 5045 1.656 2.894 3.896 0.2565 -1.0516 -2.2383 11382TIP3 H2 5046 1.586 2.987 3.799 -0.3630 2.5599 1.3717 11383TIP3 OH2 5047 2.470 9.600 1.948 -1.0396 -0.3201 0.0998 11383TIP3 H1 5048 2.414 9.530 1.982 -1.0774 -2.6294 -4.0887 11383TIP3 H2 5049 2.415 9.646 1.885 0.2340 0.7854 -0.2508 11384TIP3 OH2 5050 3.567 4.535 14.201 -0.2640 0.5809 0.0166 11384TIP3 H1 5051 3.612 4.492 14.274 -1.6059 -1.1492 -0.0968 11384TIP3 H2 5052 3.549 4.623 14.232 0.5189 0.3536 1.1918 11385TIP3 OH2 5053 5.529 0.948 5.060 -0.1348 0.1857 -0.0127 11385TIP3 H1 5054 5.434 0.946 5.076 0.0532 0.0299 1.2646 11385TIP3 H2 5055 5.562 1.010 5.125 0.6572 0.1208 -0.3477 11386TIP3 OH2 5056 4.439 3.191 0.235 -0.2962 1.2240 0.8649 11386TIP3 H1 5057 4.474 3.146 0.159 -1.0031 0.7743 0.7942 11386TIP3 H2 5058 4.345 3.177 0.230 -0.5456 2.7988 0.7966 11387TIP3 OH2 5059 9.656 9.861 15.440 0.2051 -0.3276 0.4415 11387TIP3 H1 5060 9.735 9.914 15.429 0.1438 -0.1312 0.9198 11387TIP3 H2 5061 9.681 9.793 0.043 -0.1033 -0.0636 0.8494 11388TIP3 OH2 5062 5.817 0.007 1.943 0.2725 -0.3359 0.1659 11388TIP3 H1 5063 5.894 12.087 1.907 1.1013 -0.8884 2.4364 11388TIP3 H2 5064 5.745 12.104 1.886 1.2165 -2.5004 -0.1144 11389TIP3 OH2 5065 7.247 9.884 5.433 -0.0390 -0.3346 -0.0867 11389TIP3 H1 5066 7.334 9.850 5.451 -0.1868 -2.1534 -2.2889 11389TIP3 H2 5067 7.260 9.977 5.419 1.5480 -0.5592 -0.2883 11390TIP3 OH2 5068 6.375 8.253 13.386 0.1217 -0.0332 0.5411 11390TIP3 H1 5069 6.280 8.264 13.397 -0.0551 0.0696 -0.8501 11390TIP3 H2 5070 6.405 8.337 13.351 0.2806 -0.8293 -1.4003 11391TIP3 OH2 5071 7.068 0.040 2.324 -0.0898 -0.0648 -0.5071 11391TIP3 H1 5072 7.033 12.083 2.285 2.2902 -0.4497 -2.1485 11391TIP3 H2 5073 7.055 0.107 2.257 1.1525 0.0273 -0.6956 11392TIP3 OH2 5074 6.187 1.076 2.288 0.1165 -0.0859 0.4186 11392TIP3 H1 5075 6.100 1.114 2.301 0.7581 1.0931 1.5052 11392TIP3 H2 5076 6.205 1.030 2.370 -0.1304 -1.7280 -0.4181 11393TIP3 OH2 5077 10.371 9.916 11.100 -0.2982 -0.0642 0.3819 11393TIP3 H1 5078 10.384 9.888 11.191 2.4560 -1.2978 -0.2729 11393TIP3 H2 5079 10.284 9.884 11.077 -1.2375 0.6518 2.6668 11394TIP3 OH2 5080 11.864 0.523 2.877 -0.4805 -0.0892 0.0553 11394TIP3 H1 5081 11.953 0.489 2.873 -0.9582 -1.4521 0.3347 11394TIP3 H2 5082 11.826 0.502 2.792 -0.2796 1.3164 -0.4115 11395TIP3 OH2 5083 9.705 7.264 14.049 0.1600 0.1387 -0.1803 11395TIP3 H1 5084 9.799 7.247 14.059 0.5006 1.9880 0.1923 11395TIP3 H2 5085 9.686 7.331 14.115 -1.9580 -1.8424 1.3594 11396TIP3 OH2 5086 9.077 3.162 9.226 0.2465 -0.5198 0.0170 11396TIP3 H1 5087 9.142 3.231 9.212 1.2628 -1.3126 0.7057 11396TIP3 H2 5088 9.117 3.084 9.188 0.6997 -1.5155 2.3666 11397TIP3 OH2 5089 0.727 5.608 11.785 -0.3047 0.2302 -0.2869 11397TIP3 H1 5090 0.777 5.600 11.704 -0.8112 -0.4952 -0.5316 11397TIP3 H2 5091 0.659 5.541 11.779 -0.4468 0.2691 0.6685 11398TIP3 OH2 5092 10.029 4.130 14.936 0.2685 0.0588 -0.1384 11398TIP3 H1 5093 10.030 4.038 14.962 0.3787 -0.2783 -1.2455 11398TIP3 H2 5094 9.989 4.130 14.849 -0.6813 1.1934 0.2700 11399TIP3 OH2 5095 0.100 5.311 3.746 -0.3345 -0.0834 0.8059 11399TIP3 H1 5096 0.065 5.290 3.833 0.6609 -1.2062 0.9533 11399TIP3 H2 5097 0.121 5.227 3.707 0.7201 0.4779 0.0987 11400TIP3 OH2 5098 11.333 8.349 11.863 -0.3730 -0.0591 0.3309 11400TIP3 H1 5099 11.275 8.275 11.882 -0.6928 -0.2777 -1.3423 11400TIP3 H2 5100 11.342 8.395 11.947 -1.1571 -1.2909 1.1195 11401TIP3 OH2 5101 6.379 4.665 14.395 0.1716 0.0562 0.3786 11401TIP3 H1 5102 6.340 4.737 14.444 0.7626 0.0999 0.7999 11401TIP3 H2 5103 6.473 4.673 14.411 0.2866 -0.5284 0.0471 11402TIP3 OH2 5104 0.709 8.525 15.062 0.4990 0.2616 -0.0397 11402TIP3 H1 5105 0.741 8.587 15.127 0.1482 -0.3572 0.7339 11402TIP3 H2 5106 0.703 8.577 14.981 0.6613 1.1145 0.4809 11403TIP3 OH2 5107 3.045 8.305 11.333 0.3978 0.0566 -0.3055 11403TIP3 H1 5108 3.067 8.284 11.242 0.3744 -0.3717 -0.2139 11403TIP3 H2 5109 3.089 8.388 11.350 4.3863 -2.0306 0.7579 11404TIP3 OH2 5110 4.808 7.096 0.872 0.6091 -0.3728 -0.0377 11404TIP3 H1 5111 4.761 7.164 0.920 0.1116 -1.1828 0.6400 11404TIP3 H2 5112 4.889 7.139 0.843 1.5486 -0.1827 2.5906 11405TIP3 OH2 5113 10.247 0.480 11.672 -0.5782 0.2907 -0.1317 11405TIP3 H1 5114 10.327 0.437 11.703 -0.9151 -0.6785 -0.5669 11405TIP3 H2 5115 10.267 0.504 11.581 0.4668 3.2677 0.7593 11406TIP3 OH2 5116 9.541 11.969 9.700 -0.2718 -0.0215 -0.2729 11406TIP3 H1 5117 9.476 12.039 9.706 0.2329 0.3963 0.5611 11406TIP3 H2 5118 9.562 11.964 9.607 -0.2841 0.9747 -0.3407 11407TIP3 OH2 5119 9.979 10.148 15.400 -0.1462 -0.5506 -0.0690 11407TIP3 H1 5120 9.961 10.107 0.024 2.3896 -2.2221 -0.2526 11407TIP3 H2 5121 9.938 10.089 15.337 -0.7826 -0.0699 -0.1229 11408TIP3 OH2 5122 5.388 11.470 11.812 0.7228 0.1253 -0.1972 11408TIP3 H1 5123 5.360 11.426 11.732 1.0051 -2.2710 0.9447 11408TIP3 H2 5124 5.356 11.415 11.883 -1.2758 3.1733 1.5397 11409TIP3 OH2 5125 1.496 2.585 10.620 0.3010 -0.1830 0.0735 11409TIP3 H1 5126 1.479 2.630 10.703 -1.1976 -1.1084 0.3136 11409TIP3 H2 5127 1.432 2.514 10.618 1.7035 -1.4740 -0.9293 11410TIP3 OH2 5128 7.338 4.310 1.978 0.4019 0.0032 0.1459 11410TIP3 H1 5129 7.250 4.348 1.983 0.7721 0.7449 1.2364 11410TIP3 H2 5130 7.355 4.278 2.066 0.7395 -1.2936 -0.3675 11411TIP3 OH2 5131 9.447 2.783 11.446 0.1042 0.6956 -0.1582 11411TIP3 H1 5132 9.411 2.695 11.442 -1.0366 1.1793 -1.0431 11411TIP3 H2 5133 9.536 2.774 11.415 0.2988 -0.2843 0.6199 11412TIP3 OH2 5134 1.070 0.882 2.992 -0.1376 0.6945 -0.3566 11412TIP3 H1 5135 1.001 0.867 2.927 1.1020 -1.0587 -1.3201 11412TIP3 H2 5136 1.022 0.908 3.071 -1.7730 1.3158 -1.5028 11413TIP3 OH2 5137 7.553 6.360 11.772 0.4735 0.3433 -0.5103 11413TIP3 H1 5138 7.565 6.332 11.862 -0.3480 0.1716 -0.4487 11413TIP3 H2 5139 7.609 6.301 11.721 0.8702 0.3848 -0.1218 11414TIP3 OH2 5140 0.236 2.089 13.627 -0.5210 0.3031 -0.1053 11414TIP3 H1 5141 0.141 2.091 13.641 -0.3775 -0.5124 1.1717 11414TIP3 H2 5142 0.251 2.009 13.578 -0.5111 0.5981 -0.5937 11415TIP3 OH2 5143 5.979 0.922 11.027 0.0365 0.6780 1.4468 11415TIP3 H1 5144 5.948 0.935 11.116 -2.1868 2.3230 0.5248 11415TIP3 H2 5145 5.952 0.833 11.005 -1.1030 0.9054 1.8296 11416TIP3 OH2 5146 7.860 0.348 1.124 -0.2728 0.2060 0.3212 11416TIP3 H1 5147 7.938 0.402 1.114 -0.9627 0.9482 -1.2540 11416TIP3 H2 5148 7.796 0.405 1.166 -0.3049 -0.0847 0.6742 11417TIP3 OH2 5149 7.485 3.290 14.614 -0.7455 0.7219 0.2964 11417TIP3 H1 5150 7.390 3.287 14.606 -0.5597 0.3679 -2.6912 11417TIP3 H2 5151 7.514 3.200 14.604 -0.0056 1.0749 -0.9941 11418TIP3 OH2 5152 0.151 0.927 4.823 0.7170 -0.0296 -0.4565 11418TIP3 H1 5153 0.143 0.837 4.791 1.6284 -0.5289 0.6565 11418TIP3 H2 5154 0.062 0.950 4.851 0.4038 -0.4506 -1.0844 11419TIP3 OH2 5155 4.978 3.127 0.061 -0.8665 -0.6516 -0.1232 11419TIP3 H1 5156 4.905 3.187 0.078 0.8599 1.1096 1.5778 11419TIP3 H2 5157 5.034 3.174 15.460 -0.7186 -1.6182 -0.7422 11420TIP3 OH2 5158 8.555 1.339 1.623 -0.3058 0.4394 -0.4664 11420TIP3 H1 5159 8.466 1.308 1.638 0.1023 -2.0913 -2.6277 11420TIP3 H2 5160 8.589 1.358 1.711 -1.2716 -3.6377 1.0013 11421TIP3 OH2 5161 4.447 11.048 11.637 0.0019 -0.1986 0.0526 11421TIP3 H1 5162 4.392 11.125 11.651 1.6230 1.1406 -0.5326 11421TIP3 H2 5163 4.525 11.082 11.593 1.4621 -1.9190 1.1468 11422TIP3 OH2 5164 2.494 9.253 3.386 0.9001 -0.0807 -0.1552 11422TIP3 H1 5165 2.462 9.330 3.434 -1.9276 -1.1423 -0.1138 11422TIP3 H2 5166 2.582 9.239 3.419 -0.1990 0.3765 3.4276 11423TIP3 OH2 5167 10.344 6.329 11.186 0.0621 -0.3608 0.1434 11423TIP3 H1 5168 10.418 6.285 11.227 -0.3938 0.8354 2.4082 11423TIP3 H2 5169 10.275 6.261 11.183 0.9408 -1.2352 -1.2194 11424TIP3 OH2 5170 11.099 2.700 2.934 -0.3104 -0.5619 -0.1349 11424TIP3 H1 5171 11.082 2.763 2.864 0.0009 -1.4712 -1.0570 11424TIP3 H2 5172 11.179 2.656 2.907 0.3452 -0.3078 1.2690 11425TIP3 OH2 5173 11.949 3.760 11.075 0.5201 -0.1513 -0.1335 11425TIP3 H1 5174 12.020 3.822 11.057 -0.9154 1.6842 0.3061 11425TIP3 H2 5175 11.892 3.765 10.999 0.7946 -1.5712 -0.4563 11426TIP3 OH2 5176 3.083 10.429 1.561 0.2403 -0.0204 0.5030 11426TIP3 H1 5177 3.016 10.465 1.618 0.3903 0.2279 0.5218 11426TIP3 H2 5178 3.045 10.433 1.474 0.5752 0.9613 0.3893 11427TIP3 OH2 5179 6.855 4.132 2.074 0.5760 0.5396 0.2490 11427TIP3 H1 5180 6.897 4.151 2.157 0.8855 0.6392 0.0713 11427TIP3 H2 5181 6.771 4.178 2.078 0.2529 -0.0827 0.8099 11428TIP3 OH2 5182 11.202 11.672 4.496 0.1043 0.3936 -0.1594 11428TIP3 H1 5183 11.186 11.602 4.433 -1.4688 -0.7878 1.4778 11428TIP3 H2 5184 11.252 11.631 4.566 1.5711 1.6201 -0.4211 11429TIP3 OH2 5185 3.567 4.852 12.190 0.3035 0.9182 -0.5043 11429TIP3 H1 5186 3.647 4.802 12.176 -1.5356 -2.0045 -1.6633 11429TIP3 H2 5187 3.540 4.831 12.279 -1.4499 -2.0246 -1.5684 11430TIP3 OH2 5188 4.977 5.966 11.155 0.2208 0.1973 -0.7345 11430TIP3 H1 5189 5.048 5.901 11.161 0.7825 0.9170 2.7433 11430TIP3 H2 5190 5.020 6.045 11.123 0.6236 0.1705 -0.2687 11431TIP3 OH2 5191 0.501 4.270 12.961 -0.1517 -0.3762 0.0683 11431TIP3 H1 5192 0.546 4.340 12.914 1.4067 -1.3770 0.0075 11431TIP3 H2 5193 0.443 4.315 13.023 1.6572 0.9853 0.8318 11432TIP3 OH2 5194 4.079 8.827 1.532 -0.7995 -0.5497 0.1726 11432TIP3 H1 5195 4.109 8.767 1.463 1.2736 -0.6106 1.0551 11432TIP3 H2 5196 4.050 8.770 1.603 -0.3810 -0.5115 0.3775 11433TIP3 OH2 5197 2.015 7.336 4.796 0.5226 -0.0969 0.1753 11433TIP3 H1 5198 1.937 7.289 4.769 -0.3058 -0.6469 3.1399 11433TIP3 H2 5199 2.006 7.423 4.758 -1.5600 -0.1506 0.4710 11434TIP3 OH2 5200 10.458 7.458 14.275 -0.3098 0.1023 0.2643 11434TIP3 H1 5201 10.368 7.435 14.297 -0.7513 -0.5350 -1.8923 11434TIP3 H2 5202 10.451 7.541 14.228 0.1676 -0.1374 -0.2464 11435TIP3 OH2 5203 3.981 8.481 12.505 -0.4688 0.8406 -0.1419 11435TIP3 H1 5204 3.970 8.570 12.538 -0.5651 0.0222 2.2319 11435TIP3 H2 5205 4.007 8.430 12.581 0.1946 -1.0745 -1.5621 11436TIP3 OH2 5206 1.152 7.632 0.407 -0.5803 0.2473 -0.2784 11436TIP3 H1 5207 1.197 7.652 0.326 -1.0554 3.7258 0.1715 11436TIP3 H2 5208 1.059 7.632 0.383 -0.7249 1.3435 0.2589 11437TIP3 OH2 5209 11.272 11.443 12.657 -0.0678 0.2188 0.5840 11437TIP3 H1 5210 11.222 11.405 12.730 -1.0007 -0.6201 -0.4680 11437TIP3 H2 5211 11.312 11.521 12.695 -1.6207 0.5534 1.6710 11438TIP3 OH2 5212 4.905 2.693 1.964 0.3512 0.1757 -0.4298 11438TIP3 H1 5213 4.867 2.738 1.888 -0.1265 1.6135 0.5991 11438TIP3 H2 5214 4.833 2.642 2.000 0.2080 0.5531 -0.1794 11439TIP3 OH2 5215 0.913 4.835 4.270 -0.2171 0.1188 -0.4200 11439TIP3 H1 5216 0.897 4.800 4.358 -0.7690 -0.0495 -0.5818 11439TIP3 H2 5217 0.934 4.758 4.217 2.7107 0.4561 0.0867 11440TIP3 OH2 5218 1.679 10.346 3.802 -0.1090 -0.3674 -0.6036 11440TIP3 H1 5219 1.749 10.306 3.749 -1.7014 -1.3621 -2.0613 11440TIP3 H2 5220 1.607 10.358 3.740 -1.5350 -0.1544 1.0447 11441TIP3 OH2 5221 6.008 2.762 11.555 0.7427 -0.2249 0.2801 11441TIP3 H1 5222 5.925 2.807 11.573 0.5488 0.2264 -1.5822 11441TIP3 H2 5223 6.073 2.832 11.549 1.4274 -0.6157 2.3202 11442TIP3 OH2 5224 0.868 2.457 4.996 -0.3734 0.0299 0.4561 11442TIP3 H1 5225 0.935 2.487 5.057 -1.5038 -0.0350 1.7646 11442TIP3 H2 5226 0.870 2.521 4.925 1.0674 0.0182 0.4562 11443TIP3 OH2 5227 7.258 4.278 12.756 -0.0107 -0.2150 -0.0634 11443TIP3 H1 5228 7.263 4.305 12.847 0.2329 -1.5293 0.3321 11443TIP3 H2 5229 7.186 4.330 12.720 0.4325 0.9257 0.6372 11444TIP3 OH2 5230 6.704 2.431 14.122 0.3673 0.2432 0.0247 11444TIP3 H1 5231 6.699 2.526 14.108 -0.0271 0.0897 -0.9242 11444TIP3 H2 5232 6.721 2.395 14.035 -0.8553 -0.6559 0.1300 11445TIP3 OH2 5233 1.465 10.920 1.336 -0.1611 0.1463 0.2230 11445TIP3 H1 5234 1.447 10.946 1.427 -1.4328 1.8936 -0.4682 11445TIP3 H2 5235 1.536 10.977 1.309 -0.5589 0.4441 -0.2151 11446TIP3 OH2 5236 11.499 8.301 13.433 0.0654 0.2776 0.2672 11446TIP3 H1 5237 11.493 8.393 13.458 -0.5545 0.7468 -1.4255 11446TIP3 H2 5238 11.584 8.293 13.390 0.0073 0.1398 0.1761 11447TIP3 OH2 5239 1.344 2.097 1.606 0.4009 -0.0287 -0.1490 11447TIP3 H1 5240 1.404 2.091 1.532 1.4918 -0.0653 0.7162 11447TIP3 H2 5241 1.260 2.121 1.567 1.0380 0.3175 -1.3536 11448TIP3 OH2 5242 8.804 4.190 12.589 0.0250 -0.0932 -0.7064 11448TIP3 H1 5243 8.766 4.119 12.641 0.1085 -0.3959 -1.0533 11448TIP3 H2 5244 8.729 4.237 12.553 -0.0561 0.6116 0.3227 11449TIP3 OH2 5245 11.676 11.344 12.474 0.2746 0.1217 -0.0540 11449TIP3 H1 5246 11.671 11.428 12.520 -0.0556 0.4528 -0.6847 11449TIP3 H2 5247 11.588 11.306 12.485 0.5177 -0.2975 0.5045 11450TIP3 OH2 5248 5.716 5.488 5.580 -0.8933 0.5705 -0.0743 11450TIP3 H1 5249 5.719 5.529 5.494 -1.3241 0.5163 -0.1186 11450TIP3 H2 5250 5.625 5.500 5.609 -0.8451 0.2685 0.2123 11451TIP3 OH2 5251 6.728 1.284 14.505 0.0133 -0.4753 0.2498 11451TIP3 H1 5252 6.645 1.297 14.459 -0.6970 -1.9907 1.0339 11451TIP3 H2 5253 6.729 1.353 14.571 0.0643 0.4273 -0.6694 11452TIP3 OH2 5254 3.795 0.937 13.116 0.5438 -0.1290 0.2409 11452TIP3 H1 5255 3.733 0.869 13.089 -2.6126 2.5751 -0.0024 11452TIP3 H2 5256 3.819 0.981 13.035 0.0596 0.9574 0.6719 11453TIP3 OH2 5257 6.327 0.070 3.421 0.1427 0.0170 0.3301 11453TIP3 H1 5258 6.273 12.116 3.437 -0.1845 -0.3574 -2.1999 11453TIP3 H2 5259 6.415 0.036 3.408 -0.0835 -0.0408 -1.2597 11454TIP3 OH2 5260 8.362 9.156 12.624 0.3690 0.4798 0.2487 11454TIP3 H1 5261 8.329 9.195 12.544 0.8742 0.6082 0.1039 11454TIP3 H2 5262 8.439 9.106 12.598 0.6880 0.7328 0.6961 11455TIP3 OH2 5263 0.125 3.758 5.160 -0.2281 0.3562 0.8778 11455TIP3 H1 5264 0.144 3.691 5.094 -0.3935 1.7669 -0.6841 11455TIP3 H2 5265 0.066 3.819 5.116 0.5203 1.9420 1.9588 11456TIP3 OH2 5266 3.527 1.223 3.423 0.2634 -0.2734 -0.6200 11456TIP3 H1 5267 3.480 1.253 3.346 -0.1990 3.3953 0.8642 11456TIP3 H2 5268 3.478 1.147 3.454 -3.5446 2.0089 -0.4227 11457TIP3 OH2 5269 2.772 11.671 3.673 0.0040 -0.3009 -0.1758 11457TIP3 H1 5270 2.779 11.660 3.578 -1.4291 -2.6058 -0.0833 11457TIP3 H2 5271 2.785 11.765 3.687 -0.7336 0.2639 -2.7396 11458TIP3 OH2 5272 9.526 1.211 14.194 -0.0936 0.4578 0.2703 11458TIP3 H1 5273 9.480 1.130 14.169 2.1544 -0.8143 -0.0400 11458TIP3 H2 5274 9.463 1.281 14.177 -1.7178 -1.1277 -0.5656 11459TIP3 OH2 5275 10.775 1.413 10.288 0.1754 -0.1265 -0.5474 11459TIP3 H1 5276 10.699 1.391 10.235 0.7655 -1.6932 -0.7788 11459TIP3 H2 5277 10.833 1.460 10.228 0.0075 -0.1789 -0.7502 11460TIP3 OH2 5278 3.624 7.236 1.367 -0.0988 0.0842 0.0666 11460TIP3 H1 5279 3.700 7.289 1.342 1.1345 -1.5236 0.2632 11460TIP3 H2 5280 3.623 7.164 1.305 -3.1195 1.4289 -1.6729 11461TIP3 OH2 5281 4.837 3.613 5.389 0.0925 -0.4962 0.1757 11461TIP3 H1 5282 4.927 3.626 5.417 0.6110 -1.7051 -0.8374 11461TIP3 H2 5283 4.839 3.628 5.294 -1.1492 1.2581 0.3805 11462TIP3 OH2 5284 0.039 5.115 2.427 0.4132 -1.0022 0.3854 11462TIP3 H1 5285 0.101 5.184 2.451 -0.8413 0.5958 -0.7203 11462TIP3 H2 5286 0.092 5.047 2.386 1.3821 0.6182 -1.1637 11463TIP3 OH2 5287 8.714 1.509 4.934 -0.0808 -0.5261 -0.4681 11463TIP3 H1 5288 8.758 1.588 4.962 1.1372 -1.4216 0.2304 11463TIP3 H2 5289 8.661 1.482 5.009 0.1765 -0.8413 -0.3987 11464TIP3 OH2 5290 9.074 2.654 9.442 -0.0376 0.0356 0.3182 11464TIP3 H1 5291 9.116 2.630 9.360 -1.2792 0.6779 -0.5381 11464TIP3 H2 5292 8.999 2.594 9.449 -2.0939 2.2798 -0.9224 11465TIP3 OH2 5293 4.153 0.216 13.448 0.2660 -0.7659 0.0927 11465TIP3 H1 5294 4.184 0.299 13.484 -0.9879 -0.3342 0.2093 11465TIP3 H2 5295 4.107 0.174 13.520 0.1879 -1.1988 -0.2021 11466TIP3 OH2 5296 5.974 11.994 3.794 0.2246 -0.0617 -0.5003 11466TIP3 H1 5297 6.015 12.079 3.780 -0.8388 0.5922 0.2518 11466TIP3 H2 5298 6.027 11.954 3.864 -1.3434 1.4983 1.7106 11467TIP3 OH2 5299 9.469 5.835 11.964 -0.1190 0.0971 0.0559 11467TIP3 H1 5300 9.448 5.916 11.916 -0.2496 0.1471 0.1971 11467TIP3 H2 5301 9.553 5.807 11.927 0.5603 0.9714 0.8586 11468TIP3 OH2 5302 9.402 8.142 2.494 0.3464 -0.6191 0.0598 11468TIP3 H1 5303 9.387 8.236 2.492 0.9388 -0.5111 -2.5662 11468TIP3 H2 5304 9.318 8.103 2.469 0.3345 -0.7738 0.3267 11469TIP3 OH2 5305 10.074 11.598 11.282 0.1781 0.0966 -0.2965 11469TIP3 H1 5306 10.062 11.656 11.357 1.5720 1.9039 -1.3779 11469TIP3 H2 5307 9.991 11.603 11.235 0.2175 1.1196 -0.2856 11470TIP3 OH2 5308 0.531 9.212 5.093 0.0963 0.1226 0.1218 11470TIP3 H1 5309 0.596 9.156 5.134 1.2386 1.3446 0.0405 11470TIP3 H2 5310 0.447 9.177 5.124 0.7601 -1.4795 0.2239 11471TIP3 OH2 5311 1.305 8.911 6.139 0.2457 -0.0298 0.8736 11471TIP3 H1 5312 1.325 8.952 6.056 0.3809 0.3521 1.0942 11471TIP3 H2 5313 1.275 8.823 6.116 0.4102 0.0289 0.4333 11472TIP3 OH2 5314 3.461 3.343 0.794 -0.2269 0.2977 0.9531 11472TIP3 H1 5315 3.508 3.261 0.811 -1.2772 -0.1579 1.7765 11472TIP3 H2 5316 3.377 3.315 0.760 -0.3050 1.0738 0.4852 11473TIP3 OH2 5317 6.819 1.833 10.666 -0.2523 0.0506 0.8706 11473TIP3 H1 5318 6.837 1.919 10.703 -0.4143 0.1964 0.6088 11473TIP3 H2 5319 6.843 1.840 10.574 -0.2778 -0.1793 0.8463 11474TIP3 OH2 5320 4.021 7.166 0.331 -0.6237 0.1909 -0.1444 11474TIP3 H1 5321 3.982 7.089 0.292 -1.2272 0.6858 -0.5336 11474TIP3 H2 5322 4.112 7.166 0.299 0.2802 -1.8873 2.1026 11475TIP3 OH2 5323 8.533 5.240 1.979 0.9759 0.2708 0.3900 11475TIP3 H1 5324 8.560 5.320 2.022 1.0627 -0.1959 1.2163 11475TIP3 H2 5325 8.465 5.268 1.918 1.2450 1.0171 0.4201 11476TIP3 OH2 5326 5.044 0.228 14.728 -0.2386 0.7760 0.3859 11476TIP3 H1 5327 5.024 0.313 14.689 0.7729 0.5924 -0.5946 11476TIP3 H2 5328 5.115 0.194 14.674 -1.8214 -1.5161 -0.3832 11477TIP3 OH2 5329 9.138 9.393 11.680 0.3910 0.1369 0.0820 11477TIP3 H1 5330 9.150 9.477 11.636 0.5443 -0.4047 -0.9359 11477TIP3 H2 5331 9.214 9.341 11.655 -1.2445 -1.4411 -2.0339 11478TIP3 OH2 5332 8.910 0.894 2.219 -0.3413 -0.2948 0.9232 11478TIP3 H1 5333 8.901 0.889 2.124 0.2961 -2.9311 0.9299 11478TIP3 H2 5334 8.942 0.982 2.235 0.7849 -0.2055 -1.4254 11479TIP3 OH2 5335 3.678 2.699 2.458 -0.5229 0.0272 0.5361 11479TIP3 H1 5336 3.772 2.684 2.447 -0.4623 -0.6171 1.7731 11479TIP3 H2 5337 3.665 2.790 2.433 0.0048 -0.5349 -2.0518 11480TIP3 OH2 5338 1.427 5.058 10.707 0.1602 0.2678 0.1980 11480TIP3 H1 5339 1.490 5.086 10.773 0.6739 -1.4931 0.5171 11480TIP3 H2 5340 1.426 5.128 10.642 0.4306 1.5525 1.5389 11481TIP3 OH2 5341 4.475 2.901 13.708 0.4496 0.2412 0.0469 11481TIP3 H1 5342 4.432 2.824 13.671 0.3319 -1.2324 3.0191 11481TIP3 H2 5343 4.512 2.946 13.631 -0.0622 -2.3702 -1.8794 11482TIP3 OH2 5344 7.054 10.019 11.892 -0.2702 -0.0761 0.2333 11482TIP3 H1 5345 6.991 10.080 11.854 -0.9178 -0.6412 0.3707 11482TIP3 H2 5346 7.006 9.975 11.962 0.0443 -1.0340 -0.1276 11483TIP3 OH2 5347 7.435 2.322 13.302 -0.0645 -0.7351 -0.1122 11483TIP3 H1 5348 7.378 2.388 13.263 1.2717 1.1562 0.8908 11483TIP3 H2 5349 7.419 2.330 13.396 2.2410 0.3882 0.2729 11484TIP3 OH2 5350 8.147 10.612 9.671 -0.5064 -0.5532 0.0409 11484TIP3 H1 5351 8.080 10.632 9.606 0.7016 -2.7971 -2.0840 11484TIP3 H2 5352 8.145 10.516 9.680 0.8263 -0.4866 1.6924 11485TIP3 OH2 5353 6.732 1.575 10.741 -0.5869 -0.7769 0.1604 11485TIP3 H1 5354 6.763 1.656 10.699 0.8779 -0.4994 1.6779 11485TIP3 H2 5355 6.762 1.505 10.683 1.1147 -0.3814 0.5058 11486TIP3 OH2 5356 8.570 2.235 3.576 0.3840 0.4194 0.1165 11486TIP3 H1 5357 8.535 2.292 3.508 -0.3383 0.5952 0.6254 11486TIP3 H2 5358 8.650 2.278 3.605 1.0702 -0.0009 -1.0781 11487TIP3 OH2 5359 0.923 5.502 4.331 -0.1752 0.2127 0.1066 11487TIP3 H1 5360 0.894 5.412 4.318 -0.6973 -0.3157 3.7728 11487TIP3 H2 5361 0.853 5.556 4.295 0.6833 -0.7033 -3.2261 11488TIP3 OH2 5362 2.637 9.244 3.635 0.2437 0.3117 0.9202 11488TIP3 H1 5363 2.667 9.159 3.603 -0.2591 0.2187 0.6913 11488TIP3 H2 5364 2.675 9.307 3.574 0.0925 0.2028 0.7127 11489TIP3 OH2 5365 6.508 7.018 13.874 -0.0336 -0.3591 0.2650 11489TIP3 H1 5366 6.552 7.074 13.938 -1.8376 0.0489 1.2256 11489TIP3 H2 5367 6.453 7.077 13.823 0.9803 -0.7585 -1.3664 11490TIP3 OH2 5368 10.989 2.855 14.349 -0.1028 -0.4768 0.1319 11490TIP3 H1 5369 10.924 2.915 14.386 1.3396 0.6822 0.8849 11490TIP3 H2 5370 11.006 2.792 14.419 -0.4773 -0.8322 -0.0957 11491TIP3 OH2 5371 0.036 8.471 11.401 -0.2083 0.3043 -1.0434 11491TIP3 H1 5372 0.062 8.563 11.409 -1.4882 0.7699 -1.8921 11491TIP3 H2 5373 12.076 8.466 11.448 -1.7116 0.3315 -3.5209 11492TIP3 OH2 5374 4.243 0.465 13.533 0.5080 -0.0780 0.3926 11492TIP3 H1 5375 4.238 0.521 13.610 0.6178 1.4135 -0.6432 11492TIP3 H2 5376 4.174 0.496 13.475 -0.3454 -1.9454 0.3425 11493TIP3 OH2 5377 2.116 1.019 3.794 0.2531 -0.0434 -0.3357 11493TIP3 H1 5378 2.119 1.067 3.711 -1.0911 -1.2933 -1.1544 11493TIP3 H2 5379 2.208 1.002 3.815 0.6203 0.4448 -1.4699 11494TIP3 OH2 5380 8.826 7.311 15.378 0.5671 0.0582 -0.2096 11494TIP3 H1 5381 8.731 7.313 15.366 0.4161 1.3693 0.8746 11494TIP3 H2 5382 8.840 7.245 15.446 0.3812 0.1656 -0.0653 11495TIP3 OH2 5383 8.278 9.466 11.034 -0.1557 0.1465 -0.0718 11495TIP3 H1 5384 8.281 9.489 11.126 -0.7245 -1.1921 0.3093 11495TIP3 H2 5385 8.349 9.403 11.022 -1.0720 -0.9131 -0.1472 11496TIP3 OH2 5386 0.952 7.216 2.931 0.4894 0.0552 0.7912 11496TIP3 H1 5387 0.907 7.251 2.854 -0.1800 -1.6222 0.3982 11496TIP3 H2 5388 0.950 7.288 2.994 -0.5775 0.8266 -0.0890 11497TIP3 OH2 5389 1.134 3.151 4.789 0.1486 -0.1808 -0.1467 11497TIP3 H1 5390 1.080 3.229 4.794 1.3521 0.6767 -0.0470 11497TIP3 H2 5391 1.072 3.078 4.794 -1.1491 0.7340 -1.8740 11498TIP3 OH2 5392 9.556 3.738 9.816 0.1497 0.4764 -1.0380 11498TIP3 H1 5393 9.499 3.782 9.878 1.0289 0.4329 -0.1707 11498TIP3 H2 5394 9.538 3.780 9.732 -0.8264 0.7522 -0.6995 11499TIP3 OH2 5395 8.376 2.389 8.893 0.0623 -0.2544 0.6418 11499TIP3 H1 5396 8.296 2.364 8.846 0.5672 0.5399 -0.6913 11499TIP3 H2 5397 8.399 2.312 8.944 -0.2713 -1.3315 -0.7719 11500TIP3 OH2 5398 8.586 11.212 5.649 0.0877 0.0889 0.2561 11500TIP3 H1 5399 8.521 11.198 5.717 0.0761 -0.6608 0.0998 11500TIP3 H2 5400 8.664 11.243 5.696 -0.4978 1.4092 0.3999 11501TIP3 OH2 5401 11.025 8.010 6.067 -0.0501 -0.2769 0.4617 11501TIP3 H1 5402 11.093 8.039 6.006 1.2517 -0.5643 1.7257 11501TIP3 H2 5403 11.029 7.915 6.063 -0.5837 -0.2962 0.3404 11502TIP3 OH2 5404 6.184 2.179 12.967 -0.7281 0.3821 -0.3474 11502TIP3 H1 5405 6.165 2.160 13.059 0.6360 -2.6191 -0.5765 11502TIP3 H2 5406 6.153 2.268 12.955 0.2615 1.4186 3.3622 11503TIP3 OH2 5407 7.005 3.022 4.834 -0.4209 -0.7173 0.2781 11503TIP3 H1 5408 6.973 3.018 4.744 -0.6055 1.6945 0.1628 11503TIP3 H2 5409 6.997 3.115 4.858 -1.8127 -1.5010 3.3252 11504TIP3 OH2 5410 11.235 3.112 3.007 0.0131 -0.0247 0.4530 11504TIP3 H1 5411 11.146 3.078 3.003 0.0065 -0.2115 1.8444 11504TIP3 H2 5412 11.235 3.185 2.944 -1.3746 0.5337 1.0612 11505TIP3 OH2 5413 6.386 11.216 10.141 -0.0064 -0.1630 -0.1050 11505TIP3 H1 5414 6.455 11.188 10.081 -1.6777 -1.0090 -1.7282 11505TIP3 H2 5415 6.390 11.311 10.139 1.2436 -0.1988 0.0083 11506TIP3 OH2 5416 7.784 3.863 12.440 0.2498 0.5772 -0.1590 11506TIP3 H1 5417 7.735 3.934 12.482 0.4715 -0.2535 1.5982 11506TIP3 H2 5418 7.753 3.784 12.484 -0.0813 -0.4727 -2.1531 11507TIP3 OH2 5419 8.077 8.880 11.654 1.0840 -0.0885 1.2177 11507TIP3 H1 5420 8.117 8.959 11.690 0.1445 -0.0984 2.3858 11507TIP3 H2 5421 8.080 8.891 11.559 -0.5658 2.1893 1.3466 11508TIP3 OH2 5422 2.417 9.193 0.226 0.0021 -0.4724 -0.2054 11508TIP3 H1 5423 2.336 9.143 0.212 0.3442 -1.0473 -0.1464 11508TIP3 H2 5424 2.436 9.181 0.319 0.4528 -0.7956 -0.3369 11509TIP3 OH2 5425 2.172 5.544 0.566 -0.4897 -0.4344 -0.1288 11509TIP3 H1 5426 2.218 5.460 0.560 -0.3906 -0.3172 -1.2127 11509TIP3 H2 5427 2.218 5.591 0.636 -0.0327 -0.9652 -0.0615 11510TIP3 OH2 5428 2.830 9.309 1.799 0.1828 -0.1094 -0.2058 11510TIP3 H1 5429 2.798 9.374 1.862 -1.3755 -0.7442 -0.3096 11510TIP3 H2 5430 2.872 9.362 1.730 -1.6348 0.8536 -0.6235 11511TIP3 OH2 5431 6.060 7.434 3.021 0.0883 -0.4201 0.0039 11511TIP3 H1 5432 6.090 7.349 3.051 2.2021 -0.6286 -2.3330 11511TIP3 H2 5433 5.986 7.415 2.963 0.7385 -0.7214 -0.7391 11512TIP3 OH2 5434 2.146 10.118 12.173 -0.3721 0.3554 -0.3764 11512TIP3 H1 5435 2.183 10.030 12.179 0.5062 0.6615 -1.1293 11512TIP3 H2 5436 2.174 10.151 12.088 1.0486 2.1287 0.6996 11513TIP3 OH2 5437 3.443 8.758 14.495 0.2322 -0.5581 0.1407 11513TIP3 H1 5438 3.518 8.774 14.552 0.3282 0.7234 -0.2886 11513TIP3 H2 5439 3.482 8.725 14.414 0.2882 -0.4690 0.1299 11514TIP3 OH2 5440 7.088 3.639 12.922 0.2236 -0.4958 0.1804 11514TIP3 H1 5441 7.146 3.631 12.998 2.0135 0.7657 -0.9588 11514TIP3 H2 5442 7.136 3.596 12.851 -0.9067 -0.6752 -0.5026 11515TIP3 OH2 5443 9.027 1.176 3.150 -0.6583 -0.0741 0.1339 11515TIP3 H1 5444 9.047 1.085 3.173 -0.0735 -0.0774 -0.3550 11515TIP3 H2 5445 8.975 1.208 3.224 2.1287 0.2850 2.1118 11516TIP3 OH2 5446 2.709 8.927 0.119 -1.1718 -1.2197 0.5234 11516TIP3 H1 5447 2.776 8.951 0.183 -0.5061 -0.6976 -0.3488 11516TIP3 H2 5448 2.732 8.975 0.040 -3.4975 0.2773 0.6386 11517TIP3 OH2 5449 5.344 11.401 5.641 -0.2941 0.1489 0.2193 11517TIP3 H1 5450 5.295 11.481 5.657 0.6350 0.7808 -0.0042 11517TIP3 H2 5451 5.391 11.417 5.559 -2.2838 -1.7135 -1.3975 11518TIP3 OH2 5452 6.649 2.884 2.012 0.2092 -0.8901 -0.1857 11518TIP3 H1 5453 6.623 2.961 1.963 2.3708 1.0314 1.4796 11518TIP3 H2 5454 6.567 2.845 2.041 -0.9632 0.1243 -1.9846 11519TIP3 OH2 5455 8.038 7.666 14.041 0.2225 0.1044 0.0747 11519TIP3 H1 5456 8.129 7.695 14.043 0.1023 0.7965 -1.9506 11519TIP3 H2 5457 8.037 7.586 14.093 1.5564 1.1447 1.8236 11520TIP3 OH2 5458 3.196 2.947 13.027 -0.7334 0.1584 -0.0368 11520TIP3 H1 5459 3.111 2.928 13.068 0.0720 0.5541 1.9708 11520TIP3 H2 5460 3.260 2.908 13.087 0.5806 1.6005 -0.4364 11521TIP3 OH2 5461 3.487 6.890 13.845 0.5388 -0.0993 0.0701 11521TIP3 H1 5462 3.503 6.924 13.933 -1.1767 2.9124 -0.6257 11521TIP3 H2 5463 3.427 6.817 13.858 1.1622 -0.3809 1.4666 11522TIP3 OH2 5464 10.923 9.105 9.253 0.5721 0.0545 -0.4297 11522TIP3 H1 5465 10.951 9.071 9.338 -0.7442 -1.4323 -0.5490 11522TIP3 H2 5466 10.886 9.029 9.208 -2.3419 1.5600 -0.8100 11523TIP3 OH2 5467 11.980 8.428 2.271 -0.1518 -0.3580 -0.5790 11523TIP3 H1 5468 11.956 8.337 2.253 -0.5005 -0.8173 1.8258 11523TIP3 H2 5469 11.896 8.473 2.280 -0.0131 0.7039 -3.5758 11524TIP3 OH2 5470 3.341 8.138 2.173 0.4095 -0.8907 0.2062 11524TIP3 H1 5471 3.407 8.198 2.207 -1.1392 0.5609 0.8190 11524TIP3 H2 5472 3.370 8.119 2.084 0.6372 1.3384 -0.2617 11525TIP3 OH2 5473 2.134 1.910 4.510 0.6364 0.3329 -0.0398 11525TIP3 H1 5474 2.219 1.942 4.481 0.9757 -2.2871 -2.4169 11525TIP3 H2 5475 2.154 1.844 4.576 0.5713 -0.7481 -1.0585 11526TIP3 OH2 5476 11.410 0.989 10.986 -0.2148 -0.2451 -0.2634 11526TIP3 H1 5477 11.467 1.063 10.965 -1.9990 1.2608 -0.1570 11526TIP3 H2 5478 11.398 0.994 11.081 -1.0101 -0.1350 -0.3628 11527TIP3 OH2 5479 3.210 6.368 15.277 -0.5246 -0.1428 -0.4501 11527TIP3 H1 5480 3.302 6.383 15.257 -0.5377 1.3226 0.4342 11527TIP3 H2 5481 3.172 6.456 15.279 -1.8666 -0.7041 -0.4353 11528TIP3 OH2 5482 8.517 6.012 9.222 0.0126 -0.3663 -0.7315 11528TIP3 H1 5483 8.512 6.095 9.173 -0.6269 -0.3103 -0.5739 11528TIP3 H2 5484 8.487 6.034 9.310 2.8419 -0.0487 0.2781 11529TIP3 OH2 5485 11.333 1.575 5.223 -0.0668 -0.2934 0.5811 11529TIP3 H1 5486 11.377 1.609 5.145 -1.7574 -2.5417 -1.4896 11529TIP3 H2 5487 11.259 1.635 5.237 1.6953 1.6723 2.2097 11530TIP3 OH2 5488 7.013 3.966 13.393 -0.4190 -0.3165 -0.4108 11530TIP3 H1 5489 6.986 3.920 13.313 0.3048 -1.0429 -0.2494 11530TIP3 H2 5490 7.103 3.939 13.407 -0.3176 0.3437 0.2830 11531TIP3 OH2 5491 2.423 11.256 0.877 0.1041 0.0465 -0.4569 11531TIP3 H1 5492 2.421 11.279 0.969 -2.1896 0.5604 -0.5659 11531TIP3 H2 5493 2.512 11.275 0.849 0.3677 1.5568 1.2363 11532TIP3 OH2 5494 11.193 3.221 13.354 0.6528 -0.7194 -0.1962 11532TIP3 H1 5495 11.141 3.248 13.429 -3.2648 -3.7671 -1.4846 11532TIP3 H2 5496 11.185 3.294 13.292 0.1929 -0.0090 0.6842 11533TIP3 OH2 5497 4.965 2.771 11.565 -0.2256 -0.0576 0.0951 11533TIP3 H1 5498 4.901 2.781 11.494 -0.2849 0.5772 0.2235 11533TIP3 H2 5499 4.939 2.691 11.610 0.0527 -0.6760 -0.8339 11534TIP3 OH2 5500 1.500 4.483 0.669 0.2822 -0.4681 0.0323 11534TIP3 H1 5501 1.470 4.411 0.724 1.5515 0.1411 1.6208 11534TIP3 H2 5502 1.560 4.442 0.607 2.1730 -0.6731 1.8713 11535TIP3 OH2 5503 4.778 9.909 3.438 -0.2406 -0.1217 0.1705 11535TIP3 H1 5504 4.691 9.909 3.398 -0.4556 1.5738 0.5727 11535TIP3 H2 5505 4.786 9.822 3.477 -1.5023 -0.5180 -0.3973 11536TIP3 OH2 5506 2.617 5.755 13.947 -0.3306 0.0040 0.0693 11536TIP3 H1 5507 2.576 5.669 13.949 -1.4927 0.5579 0.7542 11536TIP3 H2 5508 2.710 5.736 13.933 -0.8419 -1.2445 -2.3355 11537TIP3 OH2 5509 6.638 3.876 0.640 0.1197 -0.5854 -0.1274 11537TIP3 H1 5510 6.638 3.893 0.546 1.2998 -1.0280 -0.2223 11537TIP3 H2 5511 6.560 3.823 0.655 0.2975 -1.0955 -0.9701 11538TIP3 OH2 5512 7.433 11.961 11.253 0.0031 0.0176 0.6265 11538TIP3 H1 5513 7.464 11.874 11.278 -0.0105 0.0006 0.5867 11538TIP3 H2 5514 7.449 12.015 11.330 -0.1233 -0.0540 0.7040 11539TIP3 OH2 5515 12.085 7.562 12.858 -0.1234 0.3163 -0.1133 11539TIP3 H1 5516 12.040 7.613 12.791 2.6739 1.7978 -1.0068 11539TIP3 H2 5517 12.015 7.511 12.899 -2.5984 2.4249 -1.3548 11540TIP3 OH2 5518 2.606 1.002 4.059 0.6143 0.6566 -0.6193 11540TIP3 H1 5519 2.623 1.090 4.094 -0.6073 0.7140 -0.1173 11540TIP3 H2 5520 2.622 0.944 4.133 0.9514 0.4914 -0.8193 11541TIP3 OH2 5521 6.020 3.367 0.223 0.4634 -0.1246 0.3461 11541TIP3 H1 5522 6.099 3.326 0.186 -0.0638 0.2274 -1.2322 11541TIP3 H2 5523 5.993 3.430 0.157 -1.0097 -0.0687 0.9808 11542TIP3 OH2 5524 7.340 7.718 2.760 -0.0953 -0.7494 -1.0555 11542TIP3 H1 5525 7.394 7.652 2.717 0.8918 -0.5379 -0.1815 11542TIP3 H2 5526 7.272 7.739 2.696 0.0376 -2.0264 -1.6510 11543TIP3 OH2 5527 9.155 11.310 4.643 -0.1391 0.8386 -0.2881 11543TIP3 H1 5528 9.212 11.323 4.567 -0.0759 -0.1182 -0.4097 11543TIP3 H2 5529 9.081 11.369 4.628 0.3446 1.3636 -0.6131 11544TIP3 OH2 5530 10.134 9.953 0.292 0.4065 0.7501 0.2696 11544TIP3 H1 5531 10.195 9.890 0.254 -0.6433 0.6337 -1.2899 11544TIP3 H2 5532 10.151 9.949 0.386 3.0851 1.0388 -0.1385 11545TIP3 OH2 5533 0.043 10.034 0.955 0.3336 0.2561 0.5218 11545TIP3 H1 5534 0.004 10.000 1.035 -1.7723 -1.6747 -1.1806 11545TIP3 H2 5535 0.124 9.984 0.945 0.8625 0.8531 1.6466 11546TIP3 OH2 5536 6.131 2.659 10.140 -0.3326 0.0053 -0.4965 11546TIP3 H1 5537 6.039 2.647 10.160 -0.1142 1.6146 1.9555 11546TIP3 H2 5538 6.174 2.581 10.176 -0.6519 -0.3962 -0.9808 11547TIP3 OH2 5539 4.124 8.078 3.968 -0.1639 0.6586 0.0419 11547TIP3 H1 5540 4.161 8.068 4.055 -2.0161 0.8185 0.8851 11547TIP3 H2 5541 4.107 8.171 3.959 -0.9076 0.5124 -0.0897 11548TIP3 OH2 5542 9.021 3.663 13.590 0.1706 0.2022 -0.4177 11548TIP3 H1 5543 9.015 3.672 13.495 -1.0707 0.0122 -0.3836 11548TIP3 H2 5544 9.032 3.569 13.604 2.1002 0.3979 -0.4124 11549TIP3 OH2 5545 0.139 7.851 5.786 0.2318 0.2510 -0.1561 11549TIP3 H1 5546 0.194 7.776 5.807 0.2161 0.0396 -0.8595 11549TIP3 H2 5547 0.062 7.813 5.743 -0.7806 0.4730 1.3767 11550TIP3 OH2 5548 5.794 0.670 12.358 0.5047 -0.0388 0.2250 11550TIP3 H1 5549 5.830 0.755 12.386 -1.2681 0.7782 0.1333 11550TIP3 H2 5550 5.729 0.649 12.425 -0.7254 -0.1765 -0.9754 11551TIP3 OH2 5551 11.901 0.276 0.105 0.2568 -0.0898 -1.0050 11551TIP3 H1 5552 11.922 0.185 0.082 -0.4467 -0.2090 -1.1957 11551TIP3 H2 5553 11.858 0.269 0.191 0.8153 0.1360 -0.6999 11552TIP3 OH2 5554 3.358 9.813 3.881 0.1501 -0.2411 -0.1789 11552TIP3 H1 5555 3.334 9.792 3.791 -0.5074 -1.0044 0.1604 11552TIP3 H2 5556 3.315 9.897 3.899 1.1449 0.4490 -0.8981 11553TIP3 OH2 5557 11.881 6.191 11.225 0.4511 0.1107 -0.5415 11553TIP3 H1 5558 11.848 6.164 11.311 0.8977 -0.2101 -0.4689 11553TIP3 H2 5559 11.976 6.199 11.238 0.1998 4.3732 0.2234 11554TIP3 OH2 5560 2.331 10.172 6.114 -0.6645 -0.5343 -0.4148 11554TIP3 H1 5561 2.413 10.212 6.143 1.1442 -2.8718 -1.8270 11554TIP3 H2 5562 2.265 10.240 6.124 1.5599 1.6722 0.2220 11555TIP3 OH2 5563 4.597 10.549 10.275 -0.2087 0.1350 0.0382 11555TIP3 H1 5564 4.523 10.544 10.215 0.0232 -0.4898 -0.2020 11555TIP3 H2 5565 4.665 10.497 10.233 0.2265 0.3574 0.4619 11556TIP3 OH2 5566 6.109 2.172 4.219 -0.2474 0.7259 -0.0609 11556TIP3 H1 5567 6.075 2.128 4.142 1.6913 -1.1446 0.0671 11556TIP3 H2 5568 6.041 2.160 4.285 -1.0814 0.6243 -0.9212 11557TIP3 OH2 5569 6.594 5.096 4.142 0.5217 -0.1349 -0.0022 11557TIP3 H1 5570 6.542 5.016 4.151 -1.2957 0.9209 -0.6202 11557TIP3 H2 5571 6.679 5.073 4.179 0.0897 -2.3749 -0.2496 11558TIP3 OH2 5572 2.995 1.333 12.923 0.0263 -0.5151 0.2608 11558TIP3 H1 5573 3.059 1.263 12.936 1.4318 1.1196 3.0739 11558TIP3 H2 5574 3.019 1.373 12.840 0.8958 -1.6598 -0.0560 11559TIP3 OH2 5575 5.503 10.711 13.768 0.1290 0.2159 0.3418 11559TIP3 H1 5576 5.494 10.699 13.674 1.2846 -0.4196 0.3042 11559TIP3 H2 5577 5.431 10.659 13.806 -0.5374 0.7377 -0.1794 11560TIP3 OH2 5578 9.612 7.731 2.597 -0.0804 0.3839 -0.3467 11560TIP3 H1 5579 9.676 7.670 2.634 0.0623 1.1210 0.6468 11560TIP3 H2 5580 9.662 7.811 2.580 -0.9483 1.4149 1.6173 11561TIP3 OH2 5581 6.945 11.277 2.068 -0.2335 0.1302 -0.4724 11561TIP3 H1 5582 7.011 11.334 2.108 0.1854 -1.2900 0.9461 11561TIP3 H2 5583 6.983 11.189 2.073 -2.0838 -0.6753 0.0774 11562TIP3 OH2 5584 1.653 0.598 12.867 -0.6417 0.0636 -0.3869 11562TIP3 H1 5585 1.688 0.514 12.896 -1.9420 -0.2461 0.3105 11562TIP3 H2 5586 1.596 0.577 12.793 0.2334 0.5250 -1.2277 11563TIP3 OH2 5587 8.294 5.969 2.597 -0.3660 0.1303 -0.0619 11563TIP3 H1 5588 8.258 5.976 2.508 -0.1826 -2.4558 -0.4385 11563TIP3 H2 5589 8.382 5.933 2.584 -0.1634 0.1524 1.1466 11564TIP3 OH2 5590 2.075 11.301 1.284 0.0510 -0.3871 -0.0009 11564TIP3 H1 5591 2.116 11.254 1.212 1.6165 0.1028 0.5265 11564TIP3 H2 5592 1.988 11.262 1.292 -0.2246 -0.3588 -2.2225 11565TIP3 OH2 5593 0.693 11.109 10.806 -0.0284 -0.3131 -0.0046 11565TIP3 H1 5594 0.751 11.074 10.874 -1.1167 -0.1982 1.0049 11565TIP3 H2 5595 0.680 11.036 10.746 -1.0394 -1.2048 1.2534 11566TIP3 OH2 5596 10.704 11.304 4.888 0.0704 0.3003 0.4787 11566TIP3 H1 5597 10.665 11.240 4.948 0.8850 -0.4283 0.2497 11566TIP3 H2 5598 10.780 11.338 4.936 1.7147 -1.4898 -0.7098 11567TIP3 OH2 5599 5.115 2.161 0.589 -0.1721 0.5480 0.4251 11567TIP3 H1 5600 5.073 2.077 0.605 -1.0274 1.0927 1.1088 11567TIP3 H2 5601 5.056 2.226 0.628 -0.6434 1.6711 -1.9342 11568TIP3 OH2 5602 7.668 10.183 10.564 -0.3943 0.1984 -0.0681 11568TIP3 H1 5603 7.589 10.145 10.528 -0.3357 0.5656 -0.5996 11568TIP3 H2 5604 7.642 10.217 10.650 -0.3130 -1.5142 0.6797 11569TIP3 OH2 5605 11.555 1.749 0.199 0.4743 0.1210 -0.1868 11569TIP3 H1 5606 11.578 1.679 0.137 0.9717 -0.0073 0.1312 11569TIP3 H2 5607 11.566 1.829 0.148 2.8073 0.1568 0.2309 11570TIP3 OH2 5608 0.659 2.923 5.198 -0.1349 -0.2429 -0.4531 11570TIP3 H1 5609 0.622 2.846 5.156 0.1530 -1.1572 0.8717 11570TIP3 H2 5610 0.620 2.924 5.286 -0.1152 1.1125 -0.4380 11571TIP3 OH2 5611 5.398 4.077 3.187 0.3957 -0.5258 0.0385 11571TIP3 H1 5612 5.384 4.050 3.278 1.2628 0.2923 0.4364 11571TIP3 H2 5613 5.388 3.997 3.136 2.4428 -1.5285 1.1167 11572TIP3 OH2 5614 6.362 1.620 9.548 0.2555 0.1162 0.4037 11572TIP3 H1 5615 6.279 1.631 9.596 0.1220 -4.0611 1.5094 11572TIP3 H2 5616 6.430 1.632 9.614 0.2058 -1.9234 0.9045 11573TIP3 OH2 5617 1.906 7.846 1.781 -0.0018 -0.2887 0.3731 11573TIP3 H1 5618 1.965 7.820 1.710 1.4689 -0.8483 1.7313 11573TIP3 H2 5619 1.825 7.799 1.764 0.5594 -0.9450 -0.5635 11574TIP3 OH2 5620 12.096 1.714 0.355 -0.6581 -0.2824 0.4594 11574TIP3 H1 5621 12.120 1.749 0.270 0.4641 -0.7845 0.5378 11574TIP3 H2 5622 0.034 1.756 0.416 -0.1995 -1.3107 0.7381 11575TIP3 OH2 5623 1.164 4.726 5.516 -0.0306 -0.3815 0.0283 11575TIP3 H1 5624 1.144 4.803 5.463 -1.8829 -1.2932 -0.6726 11575TIP3 H2 5625 1.231 4.679 5.466 -1.0498 -0.7268 -1.0398 11576TIP3 OH2 5626 7.233 11.031 4.946 0.2595 -0.1292 -0.3178 11576TIP3 H1 5627 7.259 11.041 5.038 -0.0390 -0.4859 -0.1941 11576TIP3 H2 5628 7.146 11.071 4.941 0.2853 -0.0878 -0.4553 11577TIP3 OH2 5629 2.509 12.030 3.539 0.1514 0.1004 -0.4791 11577TIP3 H1 5630 2.566 12.072 3.604 -0.1003 1.4914 -1.1116 11577TIP3 H2 5631 2.435 11.997 3.589 0.0368 1.0159 -0.0137 11578TIP3 OH2 5632 9.731 4.176 14.107 0.0061 -0.2183 0.2527 11578TIP3 H1 5633 9.645 4.166 14.148 0.8568 0.0231 2.2276 11578TIP3 H2 5634 9.729 4.264 14.069 -0.4032 0.0402 0.8563 11579TIP3 OH2 5635 0.432 1.220 15.181 -0.3555 -0.2901 -0.0716 11579TIP3 H1 5636 0.445 1.186 15.092 1.1050 -0.2478 0.0982 11579TIP3 H2 5637 0.496 1.291 15.188 -1.4249 0.6385 0.5476 11580TIP3 OH2 5638 1.081 1.083 2.643 -0.6215 0.1074 -0.0063 11580TIP3 H1 5639 1.154 1.022 2.633 -1.0359 -0.4821 0.4707 11580TIP3 H2 5640 1.117 1.168 2.618 -0.0829 -0.3609 -0.8671 11581TIP3 OH2 5641 10.016 9.254 13.199 0.3292 -0.4936 -0.0403 11581TIP3 H1 5642 9.952 9.326 13.201 -0.8003 -1.4593 0.1287 11581TIP3 H2 5643 10.056 9.255 13.286 0.6418 0.1834 -0.1793 11582TIP3 OH2 5644 7.662 5.516 2.422 0.1882 0.0617 -0.5467 11582TIP3 H1 5645 7.590 5.559 2.468 0.3733 0.4699 -0.6338 11582TIP3 H2 5646 7.673 5.433 2.468 -0.1639 0.1121 -0.3658 11583TIP3 OH2 5647 6.158 1.005 12.942 -0.5340 0.0317 -0.8141 11583TIP3 H1 5648 6.118 1.071 12.999 -1.8737 -1.0201 -0.4992 11583TIP3 H2 5649 6.132 1.031 12.853 -1.3321 -0.2366 -0.6660 11584TIP3 OH2 5650 10.243 4.591 4.609 -0.3299 -0.1080 -0.5545 11584TIP3 H1 5651 10.203 4.545 4.682 -0.7069 -1.0539 -1.3337 11584TIP3 H2 5652 10.178 4.657 4.583 -0.3099 0.0424 -0.2244 11585TIP3 OH2 5653 7.726 5.625 1.654 -0.0025 -0.1342 0.3140 11585TIP3 H1 5654 7.678 5.704 1.629 1.9385 0.6447 -1.2105 11585TIP3 H2 5655 7.676 5.553 1.615 -0.8264 0.4918 0.1911 11586TIP3 OH2 5656 6.681 7.662 14.817 -0.5953 0.1458 -0.3156 11586TIP3 H1 5657 6.729 7.700 14.891 1.0364 -0.5790 -0.9566 11586TIP3 H2 5658 6.639 7.737 14.774 1.7113 1.1488 -0.9580 11587TIP3 OH2 5659 7.844 3.879 1.327 0.6421 0.2136 -0.1147 11587TIP3 H1 5660 7.903 3.805 1.318 0.2107 -0.0554 -0.7648 11587TIP3 H2 5661 7.857 3.909 1.417 3.5172 1.6401 -0.8642 11588TIP3 OH2 5662 3.144 3.251 11.674 -0.4473 0.1051 1.0419 11588TIP3 H1 5663 3.151 3.346 11.664 1.0362 0.1269 2.1242 11588TIP3 H2 5664 3.217 3.216 11.623 0.2995 -0.3333 2.3823 11589TIP3 OH2 5665 2.370 6.019 10.133 0.1862 0.4133 -0.2903 11589TIP3 H1 5666 2.335 6.040 10.046 2.1760 2.3377 -0.7129 11589TIP3 H2 5667 2.453 5.973 10.116 -0.0280 -0.3561 0.6237 11590TIP3 OH2 5668 3.580 4.901 11.572 -0.3098 0.3434 -0.0487 11590TIP3 H1 5669 3.630 4.827 11.538 1.1159 0.8351 0.8714 11590TIP3 H2 5670 3.575 4.886 11.667 0.9024 1.8896 0.3129 11591TIP3 OH2 5671 3.184 10.729 2.445 0.8565 0.1109 0.1127 11591TIP3 H1 5672 3.182 10.643 2.486 0.6286 -0.1119 -0.3603 11591TIP3 H2 5673 3.222 10.787 2.512 0.1234 -0.1631 0.7781 11592TIP3 OH2 5674 6.323 4.189 13.883 -0.5767 -0.0498 -0.0762 11592TIP3 H1 5675 6.293 4.257 13.943 1.4463 0.6309 0.2477 11592TIP3 H2 5676 6.310 4.227 13.796 -2.0667 -0.4175 -0.0397 11593TIP3 OH2 5677 10.385 1.558 0.176 0.3977 -0.7211 0.0106 11593TIP3 H1 5678 10.460 1.527 0.126 0.5386 -1.4789 0.6726 11593TIP3 H2 5679 10.371 1.491 0.242 -1.4494 -1.0483 -0.6688 11594TIP3 OH2 5680 1.225 8.126 12.390 0.4843 -0.1011 0.0274 11594TIP3 H1 5681 1.210 8.204 12.336 1.5288 -1.7548 -2.8581 11594TIP3 H2 5682 1.170 8.058 12.351 0.3874 -1.1143 1.8219 11595TIP3 OH2 5683 10.756 7.616 0.467 0.5600 0.3256 -0.3993 11595TIP3 H1 5684 10.675 7.658 0.496 -0.4291 -1.4668 -0.3762 11595TIP3 H2 5685 10.755 7.624 0.372 1.0921 1.5281 -0.3196 11596TIP3 OH2 5686 9.530 11.129 10.541 0.1846 0.4651 -0.1181 11596TIP3 H1 5687 9.503 11.108 10.631 0.5775 -0.6192 -0.2388 11596TIP3 H2 5688 9.457 11.180 10.505 -1.6551 -2.1459 -0.3632 11597TIP3 OH2 5689 3.693 1.196 11.297 -0.4420 0.3496 -0.6601 11597TIP3 H1 5690 3.742 1.118 11.274 1.0398 0.7171 1.0207 11597TIP3 H2 5691 3.627 1.204 11.228 0.1258 -1.6838 -1.5164 11598TIP3 OH2 5692 2.879 9.813 14.006 -0.1689 0.1316 -1.0349 11598TIP3 H1 5693 2.892 9.843 14.096 -0.2947 0.0552 -0.9916 11598TIP3 H2 5694 2.851 9.722 14.014 -4.1592 1.1741 -0.8912 11599TIP3 OH2 5695 4.117 6.875 4.316 0.1650 -0.3740 0.0926 11599TIP3 H1 5696 4.154 6.955 4.355 0.9914 -0.6931 -0.0177 11599TIP3 H2 5697 4.094 6.901 4.227 -1.2421 0.2152 0.5989 11600TIP3 OH2 5698 11.677 2.663 5.821 0.0946 0.4567 0.7320 11600TIP3 H1 5699 11.655 2.578 5.859 0.0303 0.5298 0.8561 11600TIP3 H2 5700 11.711 2.715 5.894 -0.6893 0.8370 0.8341 11601TIP3 OH2 5701 9.478 6.696 13.608 -0.0887 -0.8376 0.2471 11601TIP3 H1 5702 9.389 6.660 13.607 -0.3250 -0.2504 -0.4995 11601TIP3 H2 5703 9.468 6.784 13.644 -0.1295 -0.0078 -1.6813 11602TIP3 OH2 5704 1.002 2.788 6.371 -0.4654 -0.6847 -0.2724 11602TIP3 H1 5705 0.957 2.870 6.350 0.9059 0.2474 0.2889 11602TIP3 H2 5706 0.943 2.742 6.430 -1.2547 -0.1150 -0.5962 11603TIP3 OH2 5707 4.212 0.355 4.335 0.0862 0.0552 -0.1064 11603TIP3 H1 5708 4.211 0.264 4.307 -0.2101 0.1790 -0.5121 11603TIP3 H2 5709 4.305 0.375 4.351 0.1132 -0.4224 0.3539 11604TIP3 OH2 5710 1.057 4.215 10.348 -0.1321 0.0484 -0.6507 11604TIP3 H1 5711 0.987 4.200 10.411 -1.2646 0.4973 -1.7671 11604TIP3 H2 5712 1.134 4.174 10.387 -1.4018 -2.0408 -0.2022 11605TIP3 OH2 5713 9.952 2.426 8.979 0.2050 0.2924 0.5406 11605TIP3 H1 5714 10.022 2.388 8.927 -1.0571 0.7291 -1.6010 11605TIP3 H2 5715 9.983 2.514 9.001 0.1736 0.6482 -0.7736 11606TIP3 OH2 5716 2.337 10.602 4.996 -0.1137 0.4998 -0.1270 11606TIP3 H1 5717 2.315 10.586 5.087 1.6174 0.8454 0.3781 11606TIP3 H2 5718 2.396 10.531 4.972 1.0218 1.4900 -0.3528 11607TIP3 OH2 5719 3.504 6.912 12.093 0.0028 0.5519 0.6520 11607TIP3 H1 5720 3.567 6.971 12.134 0.7678 0.4179 -0.2957 11607TIP3 H2 5721 3.539 6.896 12.006 0.1724 -1.7913 1.0778 11608TIP3 OH2 5722 8.093 9.628 3.262 0.0508 0.2365 0.2361 11608TIP3 H1 5723 8.093 9.646 3.168 -0.2742 -0.7970 0.0352 11608TIP3 H2 5724 8.089 9.533 3.270 1.8701 0.2089 1.2959 11609TIP3 OH2 5725 10.510 5.829 13.404 0.8793 -0.1713 -0.0789 11609TIP3 H1 5726 10.481 5.881 13.479 1.4569 -0.1372 0.1237 11609TIP3 H2 5727 10.592 5.869 13.376 0.0489 0.5773 -1.5237 11610TIP3 OH2 5728 5.141 4.137 0.777 -0.0609 -0.2634 0.2561 11610TIP3 H1 5729 5.186 4.212 0.817 1.8614 -1.8353 1.2154 11610TIP3 H2 5730 5.166 4.141 0.685 -0.6808 0.7384 0.1152 11611TIP3 OH2 5731 5.470 2.828 2.716 0.0888 -0.2128 0.8475 11611TIP3 H1 5732 5.513 2.843 2.632 0.0618 -1.7477 0.5384 11611TIP3 H2 5733 5.386 2.874 2.708 -1.6242 -3.4157 -1.4977 11612TIP3 OH2 5734 6.934 5.803 14.562 0.3841 -0.2905 -0.0798 11612TIP3 H1 5735 6.867 5.775 14.499 -1.1856 -0.4112 1.5622 11612TIP3 H2 5736 6.915 5.753 14.641 1.8279 0.4154 0.7456 11613TIP3 OH2 5737 8.072 6.801 14.894 0.2017 -0.0529 0.3867 11613TIP3 H1 5738 8.112 6.880 14.929 -1.9522 0.7085 1.3088 11613TIP3 H2 5739 8.031 6.828 14.812 1.1165 -0.7077 -0.3094 11614TIP3 OH2 5740 12.096 8.195 1.669 -0.2598 -0.7202 -0.1029 11614TIP3 H1 5741 12.046 8.276 1.674 1.0112 0.0758 0.1591 11614TIP3 H2 5742 12.069 8.145 1.746 -0.0552 0.0659 0.4951 11615TIP3 OH2 5743 4.106 11.870 10.937 0.4991 -0.3618 -0.1988 11615TIP3 H1 5744 4.158 11.818 10.999 2.4693 -0.7240 -2.0240 11615TIP3 H2 5745 4.130 11.835 10.851 0.4187 2.2856 -1.3910 11616TIP3 OH2 5746 4.404 3.125 10.822 -0.2608 0.4977 -0.0018 11616TIP3 H1 5747 4.363 3.197 10.774 -0.2995 1.0652 0.8662 11616TIP3 H2 5748 4.380 3.139 10.913 0.0332 -0.4170 0.2307 11617TIP3 OH2 5749 0.945 8.802 0.258 0.4408 0.3424 -0.1447 11617TIP3 H1 5750 0.929 8.708 0.256 1.1896 0.1073 2.0674 11617TIP3 H2 5751 0.999 8.819 0.181 0.1585 -1.0008 -0.6643 11618TIP3 OH2 5752 2.696 10.820 6.588 -0.0042 0.1413 0.3121 11618TIP3 H1 5753 2.781 10.776 6.587 -0.1425 -0.1305 -0.5946 11618TIP3 H2 5754 2.655 10.790 6.669 0.0482 -1.1412 -0.1016 11619TIP3 OH2 5755 0.556 7.778 4.378 -0.0159 0.2244 0.1511 11619TIP3 H1 5756 0.586 7.788 4.288 -0.2630 1.3132 0.1744 11619TIP3 H2 5757 0.621 7.823 4.431 0.2113 -0.5471 0.5388 11620TIP3 OH2 5758 8.007 5.104 11.138 -0.5924 0.2042 0.5495 11620TIP3 H1 5759 7.914 5.086 11.148 -0.1935 -2.3048 0.5249 11620TIP3 H2 5760 8.031 5.154 11.216 -1.9366 0.9027 0.5327 11621TIP3 OH2 5761 5.389 3.813 10.469 -0.0206 -0.2601 -0.5299 11621TIP3 H1 5762 5.396 3.905 10.493 1.8629 -0.0756 -1.5896 11621TIP3 H2 5763 5.477 3.789 10.438 -0.5237 -2.3387 -0.5448 11622TIP3 OH2 5764 7.202 5.955 0.967 -0.5980 -0.1222 0.4729 11622TIP3 H1 5765 7.228 5.907 1.046 0.6970 0.2006 0.2651 11622TIP3 H2 5766 7.112 5.926 0.950 -0.1784 -1.7747 0.8849 11623TIP3 OH2 5767 6.022 7.411 10.370 -0.1664 -0.0889 -0.1589 11623TIP3 H1 5768 5.967 7.342 10.332 -0.0021 0.0398 -0.6357 11623TIP3 H2 5769 6.057 7.458 10.295 0.1442 0.1880 0.1548 11624TIP3 OH2 5770 6.785 1.439 1.939 -0.5946 -0.7458 -0.0303 11624TIP3 H1 5771 6.774 1.387 2.019 0.5653 -0.2280 0.4720 11624TIP3 H2 5772 6.788 1.374 1.869 3.4070 -1.6886 0.7888 11625TIP3 OH2 5773 5.570 2.016 2.439 0.2511 0.5344 -0.2859 11625TIP3 H1 5774 5.541 1.988 2.352 -0.1582 3.7823 -1.3367 11625TIP3 H2 5775 5.490 2.043 2.483 0.4476 -1.1204 1.2210 11626TIP3 OH2 5776 4.972 0.051 9.787 0.3590 -0.5925 0.2345 11626TIP3 H1 5777 4.944 0.134 9.825 0.1420 -1.5044 2.1676 11626TIP3 H2 5778 5.058 0.069 9.749 0.0025 0.6708 0.0029 11627TIP3 OH2 5779 7.010 4.723 10.707 0.1700 -0.2064 -0.0491 11627TIP3 H1 5780 7.012 4.655 10.639 0.1098 -1.9737 1.6414 11627TIP3 H2 5781 7.069 4.691 10.775 -1.5937 0.2961 1.8172 11628TIP3 OH2 5782 11.269 10.712 0.207 0.2095 -0.5748 -0.3649 11628TIP3 H1 5783 11.242 10.735 0.118 0.9419 -0.4541 -0.5603 11628TIP3 H2 5784 11.198 10.656 0.239 0.7105 -2.0046 -1.6271 11629TIP3 OH2 5785 7.753 11.965 13.608 -0.1817 -0.4862 -0.7721 11629TIP3 H1 5786 7.688 12.009 13.663 -0.9734 -1.3156 -1.0160 11629TIP3 H2 5787 7.828 12.024 13.607 -0.8697 0.4165 -0.3410 11630TIP3 OH2 5788 11.963 11.859 14.661 -0.2073 -0.4625 -0.5103 11630TIP3 H1 5789 11.957 11.769 14.695 -1.0958 0.4296 1.9139 11630TIP3 H2 5790 12.045 11.860 14.611 0.3127 -2.3868 0.1996 11631TIP3 OH2 5791 11.025 5.987 11.006 0.6957 0.4250 -0.0568 11631TIP3 H1 5792 10.985 5.903 10.986 0.9019 0.3760 -0.2726 11631TIP3 H2 5793 10.981 6.049 10.948 2.0372 0.1069 -1.4655 11632TIP3 OH2 5794 1.003 0.751 11.235 -0.1126 0.4874 -0.3428 11632TIP3 H1 5795 0.908 0.765 11.228 -0.0866 0.7355 -0.2037 11632TIP3 H2 5796 1.033 0.751 11.144 -0.1328 1.2259 -0.3622 11633TIP3 OH2 5797 8.427 9.827 3.443 -0.2174 -0.2946 -0.3714 11633TIP3 H1 5798 8.382 9.912 3.453 0.2284 -0.1220 0.2165 11633TIP3 H2 5799 8.395 9.793 3.359 -2.6016 -0.8731 0.6974 11634TIP3 OH2 5800 4.157 4.296 10.425 0.3370 -0.4725 0.1183 11634TIP3 H1 5801 4.079 4.242 10.434 -0.1792 0.1846 -0.3262 11634TIP3 H2 5802 4.166 4.309 10.330 1.8836 -1.8181 0.0205 11635TIP3 OH2 5803 5.090 0.444 10.739 -0.3600 0.1910 0.4011 11635TIP3 H1 5804 5.152 0.373 10.719 0.9203 1.2057 0.6332 11635TIP3 H2 5805 5.055 0.470 10.654 0.9288 0.8303 0.0546 11636TIP3 OH2 5806 10.854 2.829 2.413 -0.1215 -0.5529 0.1113 11636TIP3 H1 5807 10.814 2.906 2.454 1.9174 -0.2260 1.6463 11636TIP3 H2 5808 10.859 2.764 2.483 0.7005 -1.0825 -0.4244 11637TIP3 OH2 5809 10.007 11.045 2.971 -0.3551 -0.0621 0.1898 11637TIP3 H1 5810 10.091 11.031 3.013 0.4854 -0.7425 -1.6004 11637TIP3 H2 5811 9.973 11.125 3.011 0.8241 -0.1291 1.3995 11638TIP3 OH2 5812 6.179 5.067 11.656 -0.4257 -0.4136 0.1049 11638TIP3 H1 5813 6.242 5.138 11.646 1.6306 -2.1155 0.1549 11638TIP3 H2 5814 6.153 5.046 11.566 0.6231 -0.9387 -0.1033 11639TIP3 OH2 5815 9.986 8.642 13.702 -0.2724 0.2301 -0.1798 11639TIP3 H1 5816 9.924 8.656 13.773 0.7773 0.7097 0.6697 11639TIP3 H2 5817 10.038 8.567 13.730 0.1730 0.4430 -0.4259 11640TIP3 OH2 5818 5.833 3.853 1.322 0.2798 0.6775 0.7043 11640TIP3 H1 5819 5.806 3.912 1.392 1.7531 1.5809 0.5640 11640TIP3 H2 5820 5.857 3.910 1.249 1.9983 -0.0399 0.6550 11641TIP3 OH2 5821 7.885 4.766 3.662 0.1156 -0.0904 0.6888 11641TIP3 H1 5822 7.939 4.839 3.631 0.2724 0.2632 1.7525 11641TIP3 H2 5823 7.926 4.688 3.623 -0.1068 0.3723 -0.5308 11642TIP3 OH2 5824 9.532 1.155 12.641 0.7211 -0.4739 0.3283 11642TIP3 H1 5825 9.528 1.164 12.736 -0.1943 -0.4623 0.2919 11642TIP3 H2 5826 9.600 1.217 12.614 2.3672 -1.8540 1.1453 11643TIP3 OH2 5827 7.394 4.629 13.280 0.3096 -0.5160 0.4648 11643TIP3 H1 5828 7.443 4.557 13.239 -0.2553 -0.3696 -0.5117 11643TIP3 H2 5829 7.312 4.589 13.308 -0.2354 -0.1513 -0.5764 11644TIP3 OH2 5830 0.303 7.735 2.470 -0.1137 0.3492 0.3191 11644TIP3 H1 5831 0.284 7.789 2.393 0.0548 1.7439 1.2252 11644TIP3 H2 5832 0.389 7.765 2.500 0.7546 -1.5776 -0.0964 11645TIP3 OH2 5833 5.777 4.363 0.954 0.6660 0.6486 -0.1709 11645TIP3 H1 5834 5.819 4.409 0.881 -0.1114 1.7518 0.0363 11645TIP3 H2 5835 5.685 4.355 0.927 0.6134 0.0196 0.1897 11646TIP3 OH2 5836 9.263 11.614 5.332 0.1043 0.3035 -0.0440 11646TIP3 H1 5837 9.275 11.548 5.401 -0.4855 -0.5942 -0.7746 11646TIP3 H2 5838 9.204 11.678 5.371 -1.4457 -0.9757 -0.2015 11647TIP3 OH2 5839 9.968 10.806 2.382 -0.4003 -0.0008 -0.1904 11647TIP3 H1 5840 9.908 10.879 2.391 1.2623 1.3577 0.4267 11647TIP3 H2 5841 10.047 10.833 2.429 0.7627 -1.6422 -1.0618 11648TIP3 OH2 5842 0.471 9.454 10.662 -0.4095 0.7642 0.1116 11648TIP3 H1 5843 0.546 9.457 10.602 0.2309 3.1660 0.9384 11648TIP3 H2 5844 0.402 9.500 10.615 -0.1419 1.9667 0.8481 11649TIP3 OH2 5845 2.316 2.461 3.400 0.8453 0.0948 0.1471 11649TIP3 H1 5846 2.333 2.369 3.421 -1.6358 -0.1010 1.6809 11649TIP3 H2 5847 2.261 2.458 3.322 -1.1596 0.0889 1.5011 11650TIP3 OH2 5848 0.875 10.179 2.163 -0.0216 0.6109 0.2699 11650TIP3 H1 5849 0.901 10.095 2.201 0.1279 0.7071 0.3800 11650TIP3 H2 5850 0.908 10.177 2.074 -0.7161 0.2173 0.0149 11651TIP3 OH2 5851 11.769 0.520 3.564 -0.0014 -0.0207 0.5852 11651TIP3 H1 5852 11.802 0.609 3.550 -0.3330 0.0851 0.4632 11651TIP3 H2 5853 11.757 0.513 3.659 0.3035 -0.0343 0.6214 11652TIP3 OH2 5854 2.117 8.589 1.592 -0.6844 0.2936 0.5651 11652TIP3 H1 5855 2.120 8.664 1.532 -0.5632 0.7676 1.1436 11652TIP3 H2 5856 2.129 8.628 1.679 1.2630 -0.5787 0.7396 11653TIP3 OH2 5857 7.872 11.109 12.101 -0.5850 -0.0210 0.3062 11653TIP3 H1 5858 7.957 11.155 12.100 -0.1692 -0.7587 0.8125 11653TIP3 H2 5859 7.809 11.177 12.124 -0.5291 1.1614 -2.6150 11654TIP3 OH2 5860 2.529 7.948 13.128 0.4072 0.0515 0.1346 11654TIP3 H1 5861 2.523 8.017 13.063 1.9041 1.6051 1.5495 11654TIP3 H2 5862 2.504 7.990 13.210 -0.6014 -1.6345 0.7551 11655TIP3 OH2 5863 11.725 8.456 9.640 0.2202 0.3545 -0.5219 11655TIP3 H1 5864 11.668 8.532 9.646 -0.2529 -0.0019 -0.4842 11655TIP3 H2 5865 11.666 8.381 9.632 0.6638 -0.0610 -0.0281 11656TIP3 OH2 5866 9.617 3.230 14.051 -0.5896 0.0887 0.0710 11656TIP3 H1 5867 9.606 3.227 13.956 -1.9316 1.9811 0.1301 11656TIP3 H2 5868 9.712 3.228 14.064 -0.3176 1.5617 -1.4166 11657TIP3 OH2 5869 5.891 4.002 1.097 -0.2334 0.0178 -0.7258 11657TIP3 H1 5870 5.861 4.051 1.020 -1.6931 -0.7558 -0.6991 11657TIP3 H2 5871 5.941 3.929 1.061 1.7932 1.3491 -0.7725 11658TIP3 OH2 5872 6.753 0.789 13.637 0.3787 -0.1820 -0.0388 11658TIP3 H1 5873 6.713 0.834 13.711 0.1116 0.2066 -0.4147 11658TIP3 H2 5874 6.707 0.705 13.633 -0.0808 0.0758 -0.1863 11659TIP3 OH2 5875 2.676 0.039 4.594 0.7585 -0.4864 -0.4837 11659TIP3 H1 5876 2.728 0.115 4.621 -2.9031 2.0592 0.0872 11659TIP3 H2 5877 2.634 0.009 4.674 0.3317 -1.6042 -1.1103 11660TIP3 OH2 5878 3.081 11.960 13.309 0.3153 0.2431 -0.0404 11660TIP3 H1 5879 3.008 11.971 13.247 -0.0477 -0.3014 0.2882 11660TIP3 H2 5880 3.135 12.038 13.296 0.4978 -0.0776 -1.3815 11661TIP3 OH2 5881 6.033 0.087 2.501 0.3509 -0.0690 -0.3574 11661TIP3 H1 5882 5.977 0.029 2.450 -0.4423 0.6751 -0.3516 11661TIP3 H2 5883 6.108 0.032 2.526 0.8019 -0.4549 -2.3367 11662TIP3 OH2 5884 0.176 11.653 2.792 -0.3501 0.0165 -0.7812 11662TIP3 H1 5885 0.177 11.746 2.771 -0.4165 -0.3235 -2.4823 11662TIP3 H2 5886 0.167 11.609 2.707 -0.3504 -1.5435 -0.0250 11663TIP3 OH2 5887 5.477 8.587 10.986 0.2311 0.0371 0.3647 11663TIP3 H1 5888 5.416 8.660 10.975 0.1589 -0.1099 -0.2198 11663TIP3 H2 5889 5.545 8.603 10.921 -1.1677 -1.8396 -1.6778 11664TIP3 OH2 5890 10.749 7.161 14.600 -0.2025 -0.0069 0.3253 11664TIP3 H1 5891 10.736 7.073 14.565 1.5934 -0.3231 0.3569 11664TIP3 H2 5892 10.691 7.216 14.548 -1.1272 -1.1572 0.0962 11665TIP3 OH2 5893 4.576 1.312 3.115 -0.4634 0.0890 -0.6168 11665TIP3 H1 5894 4.520 1.300 3.038 -0.8224 -1.1880 -0.1770 11665TIP3 H2 5895 4.514 1.327 3.187 -0.3111 -1.7849 -0.0429 11666TIP3 OH2 5896 0.861 7.253 4.587 -0.2367 0.2951 0.1714 11666TIP3 H1 5897 0.846 7.188 4.657 0.1716 -0.2322 -0.2273 11666TIP3 H2 5898 0.932 7.307 4.621 -1.7202 1.6563 1.2697 11667TIP3 OH2 5899 11.522 0.995 13.788 -0.2447 0.1136 -0.5221 11667TIP3 H1 5900 11.608 1.029 13.810 0.4610 -1.0104 -1.4295 11667TIP3 H2 5901 11.478 0.984 13.872 0.6673 0.2718 -0.0184 11668TIP3 OH2 5902 8.398 2.566 0.996 0.5652 0.7752 0.1948 11668TIP3 H1 5903 8.314 2.595 0.961 0.0339 -0.6174 0.2901 11668TIP3 H2 5904 8.395 2.589 1.088 0.3436 0.8435 0.1700 11669TIP3 OH2 5905 6.635 2.230 9.114 0.5077 -0.3195 -0.6137 11669TIP3 H1 5906 6.720 2.205 9.079 0.5756 0.6856 -1.2130 11669TIP3 H2 5907 6.572 2.173 9.069 0.3482 2.3082 -4.1452 11670TIP3 OH2 5908 12.058 5.718 13.025 -0.4850 -0.3458 -0.7892 11670TIP3 H1 5909 11.981 5.667 13.000 -0.3198 -0.4462 -1.0881 11670TIP3 H2 5910 12.022 5.792 13.074 -0.7416 -0.6264 -0.5434 11671TIP3 OH2 5911 7.981 12.005 11.330 0.3876 0.1550 0.2343 11671TIP3 H1 5912 7.915 12.056 11.377 -1.1593 0.7173 -2.4013 11671TIP3 H2 5913 7.931 11.942 11.279 1.9029 0.3185 -1.5263 11672TIP3 OH2 5914 0.441 2.184 14.351 0.6567 0.2733 -0.1470 11672TIP3 H1 5915 0.392 2.226 14.280 0.3769 -1.8551 -1.3091 11672TIP3 H2 5916 0.532 2.207 14.334 0.4294 1.0848 -0.2707 11673TIP3 OH2 5917 11.335 1.344 12.070 -0.0859 -0.4155 0.1256 11673TIP3 H1 5918 11.242 1.365 12.081 0.0509 0.2805 0.0157 11673TIP3 H2 5919 11.337 1.268 12.013 -0.6267 -0.9996 0.8762 11674TIP3 OH2 5920 4.490 0.225 2.650 0.7351 -0.4762 -0.9957 11674TIP3 H1 5921 4.516 0.180 2.730 3.4796 0.3968 -1.3095 11674TIP3 H2 5922 4.403 0.190 2.630 -0.4606 -0.1255 2.7618 11675TIP3 OH2 5923 10.243 2.275 11.484 -0.0386 0.5251 -0.0057 11675TIP3 H1 5924 10.289 2.201 11.444 -1.3924 -0.6835 0.5912 11675TIP3 H2 5925 10.291 2.291 11.565 1.5233 1.7105 -1.0926 11676TIP3 OH2 5926 3.667 10.102 1.778 -0.0107 -0.3098 0.2704 11676TIP3 H1 5927 3.656 10.188 1.820 -0.3400 1.2425 -2.6713 11676TIP3 H2 5928 3.739 10.061 1.825 1.0258 2.1478 0.9924 11677TIP3 OH2 5929 9.780 7.633 3.281 0.2536 -0.3014 -0.1631 11677TIP3 H1 5930 9.711 7.695 3.255 -0.4833 -0.6559 0.8872 11677TIP3 H2 5931 9.734 7.549 3.291 0.6007 -0.3206 1.6207 11678TIP3 OH2 5932 3.940 0.398 1.443 1.3679 -0.3984 -0.3268 11678TIP3 H1 5933 4.008 0.425 1.505 1.6976 -0.9581 -0.4370 11678TIP3 H2 5934 3.899 0.321 1.484 1.9581 -1.1126 -1.0467 11679TIP3 OH2 5935 5.556 0.953 10.696 0.5076 0.4564 0.8914 11679TIP3 H1 5936 5.530 0.906 10.774 -0.0600 1.3483 1.2586 11679TIP3 H2 5937 5.521 0.901 10.623 0.8517 -0.2572 1.2261 11680TIP3 OH2 5938 1.330 10.171 13.123 -0.1577 -0.4071 0.2837 11680TIP3 H1 5939 1.359 10.127 13.203 -0.7886 0.5515 1.0604 11680TIP3 H2 5940 1.310 10.261 13.150 -0.1256 0.0140 -1.0072 11681TIP3 OH2 5941 2.778 11.104 10.986 -0.2074 0.0708 0.2865 11681TIP3 H1 5942 2.818 11.067 10.907 -1.8149 1.3340 -1.2120 11681TIP3 H2 5943 2.846 11.096 11.053 0.5820 -2.7096 -0.7041 11682TIP3 OH2 5944 5.777 0.722 3.152 -0.3381 -0.2514 -0.0215 11682TIP3 H1 5945 5.685 0.709 3.178 -0.1135 -1.0810 0.3854 11682TIP3 H2 5946 5.811 0.634 3.139 0.2995 0.0670 -0.5632 11683TIP3 OH2 5947 7.028 1.721 10.027 -0.6145 -0.3663 -0.3011 11683TIP3 H1 5948 7.112 1.674 10.033 0.6004 1.5975 -1.0390 11683TIP3 H2 5949 6.984 1.681 9.953 0.1057 -0.7789 -0.5172 11684TIP3 OH2 5950 11.677 5.325 0.561 0.0582 0.1132 -0.0344 11684TIP3 H1 5951 11.721 5.373 0.632 1.1972 -0.6907 -0.1696 11684TIP3 H2 5952 11.648 5.244 0.602 1.4450 -0.7277 -0.6382 11685TIP3 OH2 5953 6.623 0.928 1.694 0.1757 0.2733 0.5992 11685TIP3 H1 5954 6.698 0.971 1.653 0.0349 -1.2321 -1.3665 11685TIP3 H2 5955 6.643 0.835 1.689 -1.8942 -0.1805 -0.1239 11686TIP3 OH2 5956 1.093 4.046 14.570 -0.2969 -0.3749 -0.0591 11686TIP3 H1 5957 1.110 4.027 14.478 -0.5906 0.2502 -0.2536 11686TIP3 H2 5958 1.009 4.093 14.569 -0.4432 -0.6163 0.5553 11687TIP3 OH2 5959 11.384 0.988 15.130 0.3405 -0.1162 -0.9422 11687TIP3 H1 5960 11.474 1.006 15.102 0.3521 1.6824 0.0763 11687TIP3 H2 5961 11.339 1.073 15.123 -0.7772 -0.5682 0.3347 11688TIP3 OH2 5962 3.323 2.774 4.100 0.6124 -0.1073 0.1117 11688TIP3 H1 5963 3.346 2.855 4.055 -0.0333 -0.6219 -1.2121 11688TIP3 H2 5964 3.231 2.786 4.126 0.2183 -0.7521 -0.9270 11689TIP3 OH2 5965 10.754 0.321 12.439 1.0927 0.5764 0.1221 11689TIP3 H1 5966 10.733 0.341 12.530 -0.4151 0.8231 -0.2566 11689TIP3 H2 5967 10.756 0.226 12.435 -0.5156 0.5118 0.0944 11690TIP3 OH2 5968 6.839 3.526 10.247 -0.3142 0.5382 -0.1263 11690TIP3 H1 5969 6.826 3.458 10.180 0.9088 -0.0283 0.1876 11690TIP3 H2 5970 6.769 3.511 10.310 1.8050 -2.6681 1.7294 11691TIP3 OH2 5971 4.015 11.904 12.099 0.8393 0.7076 -0.4793 11691TIP3 H1 5972 4.036 11.903 12.006 1.4018 -1.7932 -0.4006 11691TIP3 H2 5973 3.919 11.905 12.102 0.7959 3.0385 -0.9938 11692TIP3 OH2 5974 2.918 7.739 12.558 0.4058 0.0493 0.5709 11692TIP3 H1 5975 2.881 7.653 12.538 -3.5157 0.9996 2.7326 11692TIP3 H2 5976 2.955 7.770 12.475 -0.6273 -2.5332 -0.9381 11693TIP3 OH2 5977 8.916 3.783 11.628 0.0510 -0.2795 0.0239 11693TIP3 H1 5978 8.953 3.716 11.570 -0.1826 -0.9904 0.6779 11693TIP3 H2 5979 8.920 3.745 11.715 3.3327 1.9818 1.0428 11694TIP3 OH2 5980 3.091 12.111 4.671 -0.2508 -0.5988 0.3489 11694TIP3 H1 5981 3.066 12.033 4.621 0.4614 -1.0968 0.7411 11694TIP3 H2 5982 3.137 12.076 4.748 1.7455 0.2426 -0.3918 11695TIP3 OH2 5983 3.584 7.208 13.423 0.0548 -0.0525 0.0499 11695TIP3 H1 5984 3.612 7.159 13.501 -0.7843 -1.6452 -0.6017 11695TIP3 H2 5985 3.612 7.154 13.349 -0.4808 0.6891 -0.7156 11696TIP3 OH2 5986 12.107 0.819 3.630 -0.0979 -0.1511 0.4328 11696TIP3 H1 5987 0.030 0.782 3.705 0.9737 -0.4835 -0.3656 11696TIP3 H2 5988 0.025 0.904 3.615 0.4903 -0.5746 -0.4669 11697TIP3 OH2 5989 0.030 1.585 4.206 0.3375 0.4724 0.0661 11697TIP3 H1 5990 0.044 1.553 4.295 0.0483 -0.7405 -0.3073 11697TIP3 H2 5991 0.105 1.551 4.157 -0.1639 0.0583 -0.4173 11698TIP3 OH2 5992 1.449 6.787 5.047 -0.4103 0.0360 0.1435 11698TIP3 H1 5993 1.366 6.819 5.084 -1.5180 -2.2978 -0.0950 11698TIP3 H2 5994 1.500 6.866 5.031 -2.2631 1.5232 1.0584 11699TIP3 OH2 5995 5.909 2.446 10.858 0.0049 0.3966 0.5319 11699TIP3 H1 5996 5.831 2.495 10.831 1.7448 2.5361 -0.9949 11699TIP3 H2 5997 5.931 2.483 10.944 -0.8798 -0.5545 1.1932 11700TIP3 OH2 5998 6.517 5.486 10.863 -0.1448 0.3239 0.1771 11700TIP3 H1 5999 6.557 5.572 10.874 -1.3570 1.3413 -2.5109 11700TIP3 H2 6000 6.590 5.430 10.833 0.6755 0.2914 2.0707 11701TIP3 OH2 6001 3.599 7.066 0.786 -0.4623 0.6088 -0.1864 11701TIP3 H1 6002 3.604 7.122 0.864 -1.0933 -1.1319 1.1526 11701TIP3 H2 6003 3.562 7.123 0.718 -2.2144 1.5288 1.4423 11702TIP3 OH2 6004 1.621 3.913 6.543 -0.3215 0.0466 0.8130 11702TIP3 H1 6005 1.638 3.847 6.475 -1.2501 0.1623 0.4469 11702TIP3 H2 6006 1.646 3.996 6.503 -1.5091 0.1969 0.3371 11703TIP3 OH2 6007 10.038 6.650 5.614 -0.0457 0.7757 0.3398 11703TIP3 H1 6008 10.045 6.612 5.702 0.9878 -1.0199 -0.4580 11703TIP3 H2 6009 10.082 6.587 5.557 -2.0169 1.1197 -1.7134 11704TIP3 OH2 6010 8.746 7.483 12.886 0.2646 -0.0662 0.8166 11704TIP3 H1 6011 8.739 7.577 12.868 -2.5747 0.3227 3.2734 11704TIP3 H2 6012 8.726 7.441 12.802 -1.2871 1.5547 0.3064 11705TIP3 OH2 6013 2.976 8.676 2.116 -0.5062 0.0810 0.1983 11705TIP3 H1 6014 3.069 8.683 2.091 -0.5288 -0.2519 0.0071 11705TIP3 H2 6015 2.932 8.652 2.035 -0.7529 0.1719 0.3059 11706TIP3 OH2 6016 0.530 1.838 14.512 0.2143 -0.4405 -0.3654 11706TIP3 H1 6017 0.622 1.844 14.537 0.0183 -0.8877 0.4929 11706TIP3 H2 6018 0.492 1.921 14.540 0.2998 -0.3519 -0.5073 11707TIP3 OH2 6019 6.117 0.924 0.446 0.3662 1.4612 -0.0340 11707TIP3 H1 6020 6.124 0.970 0.362 0.3627 0.7385 -0.4348 11707TIP3 H2 6021 6.073 0.842 0.425 2.4891 0.1615 0.2297 11708TIP3 OH2 6022 9.673 2.102 10.568 -0.7945 -0.3926 0.0103 11708TIP3 H1 6023 9.665 2.189 10.605 -2.2301 -0.1487 -0.8111 11708TIP3 H2 6024 9.608 2.049 10.614 -0.1003 -0.9921 0.3387 11709TIP3 OH2 6025 7.733 5.261 2.309 0.2705 0.4522 -0.3408 11709TIP3 H1 6026 7.704 5.181 2.352 1.1097 -0.4470 -1.3607 11709TIP3 H2 6027 7.821 5.277 2.344 0.7582 -0.0079 -1.3113 11710TIP3 OH2 6028 1.855 1.622 10.473 -0.7344 0.2842 -0.5360 11710TIP3 H1 6029 1.871 1.632 10.379 -0.6848 -0.4658 -0.6158 11710TIP3 H2 6030 1.810 1.537 10.481 1.0365 -0.6358 0.2799 11711TIP3 OH2 6031 4.230 10.173 1.606 0.1748 0.3843 -0.1017 11711TIP3 H1 6032 4.154 10.138 1.559 -0.1558 1.5821 -0.4884 11711TIP3 H2 6033 4.244 10.111 1.678 -2.3306 1.0955 1.0928 11712TIP3 OH2 6034 0.082 1.199 5.486 -0.2145 0.4882 -0.2730 11712TIP3 H1 6035 0.165 1.176 5.527 -0.0515 -1.2775 -1.4809 11712TIP3 H2 6036 0.102 1.273 5.429 0.0792 1.3251 0.8709 11713TIP3 OH2 6037 3.837 10.311 12.128 -0.4337 -0.0356 0.6149 11713TIP3 H1 6038 3.838 10.379 12.060 -0.4504 -1.3501 -0.7614 11713TIP3 H2 6039 3.887 10.349 12.201 -0.0422 1.2661 -0.2942 11714TIP3 OH2 6040 3.314 11.635 6.503 -0.5289 -0.0290 0.9320 11714TIP3 H1 6041 3.292 11.698 6.435 2.0209 -0.1185 -0.0551 11714TIP3 H2 6042 3.312 11.686 6.584 1.2734 1.3202 0.1844 11715TIP3 OH2 6043 3.889 3.714 15.390 0.2552 -0.2171 -0.2377 11715TIP3 H1 6044 3.973 3.736 15.352 -0.5164 0.6784 -1.5126 11715TIP3 H2 6045 3.908 3.645 15.454 1.8648 -0.3387 -0.8115 11716TIP3 OH2 6046 6.900 8.849 13.837 -0.2128 0.3107 -0.0265 11716TIP3 H1 6047 6.886 8.755 13.831 1.4315 0.1136 -2.0958 11716TIP3 H2 6048 6.951 8.861 13.917 0.2560 -0.6896 -0.1637 11717TIP3 OH2 6049 8.949 6.079 11.231 -0.1268 -0.1307 -0.7183 11717TIP3 H1 6050 8.890 6.131 11.286 0.4472 1.0116 -1.1697 11717TIP3 H2 6051 8.947 5.992 11.272 -0.0031 0.5846 0.9138 11718TIP3 OH2 6052 10.829 5.997 12.526 -0.0320 -0.1876 -0.0653 11718TIP3 H1 6053 10.849 6.084 12.493 -2.0787 0.9857 1.5745 11718TIP3 H2 6054 10.737 5.984 12.506 -0.4167 -0.8928 1.9246 11719TIP3 OH2 6055 1.751 2.807 4.332 0.0715 0.4173 0.2155 11719TIP3 H1 6056 1.834 2.815 4.286 -0.1165 -0.0263 -0.2056 11719TIP3 H2 6057 1.686 2.842 4.271 -0.2649 -0.7869 -0.1410 11720TIP3 OH2 6058 8.813 9.619 11.376 -0.0518 0.5951 -1.0062 11720TIP3 H1 6059 8.733 9.671 11.384 -0.0135 0.5856 -0.5098 11720TIP3 H2 6060 8.814 9.564 11.455 -1.2211 -1.7755 -2.5269 11721TIP3 OH2 6061 6.149 0.868 14.888 0.2479 -0.4466 0.1490 11721TIP3 H1 6062 6.144 0.937 14.954 -1.2165 -0.7161 0.3537 11721TIP3 H2 6063 6.109 0.906 14.810 0.5112 -0.6764 -0.1027 11722TIP3 OH2 6064 2.662 3.199 11.576 0.1700 0.6352 0.0438 11722TIP3 H1 6065 2.633 3.149 11.653 1.1032 -0.7677 -0.4780 11722TIP3 H2 6066 2.619 3.156 11.502 0.1673 1.2773 -0.3399 11723TIP3 OH2 6067 1.154 1.173 2.036 -0.2239 -0.2018 0.0611 11723TIP3 H1 6068 1.178 1.253 2.082 0.9715 -0.5543 0.0941 11723TIP3 H2 6069 1.173 1.103 2.099 2.5946 -0.7866 -1.2859 11724TIP3 OH2 6070 7.505 10.154 3.727 -0.5537 0.0796 0.0829 11724TIP3 H1 6071 7.446 10.091 3.768 -0.1322 -0.5216 -0.2248 11724TIP3 H2 6072 7.459 10.238 3.734 -1.1697 -0.2794 0.3920 11725TIP3 OH2 6073 3.554 1.755 1.691 -0.2099 0.3621 -0.0773 11725TIP3 H1 6074 3.634 1.777 1.739 -0.0266 0.6779 -0.5085 11725TIP3 H2 6075 3.551 1.660 1.692 -0.1101 0.3599 0.3952 11726TIP3 OH2 6076 4.356 1.821 9.562 -0.2841 -0.1886 0.5069 11726TIP3 H1 6077 4.355 1.907 9.604 2.7347 1.1031 -1.7314 11726TIP3 H2 6078 4.283 1.823 9.500 -1.2244 0.0710 1.5835 11727TIP3 OH2 6079 10.869 8.403 3.530 -0.4101 0.7925 -0.2622 11727TIP3 H1 6080 10.838 8.436 3.445 0.2938 0.4431 -0.6690 11727TIP3 H2 6081 10.944 8.347 3.508 0.7122 1.8674 0.7036 11728TIP3 OH2 6082 2.438 5.704 4.335 -0.0194 0.1185 0.3280 11728TIP3 H1 6083 2.509 5.763 4.308 -0.5488 0.6580 0.0947 11728TIP3 H2 6084 2.361 5.761 4.343 -0.1538 -0.2313 1.8316 11729TIP3 OH2 6085 7.230 1.918 2.550 0.5847 -0.4140 0.1176 11729TIP3 H1 6086 7.248 2.006 2.583 1.2738 0.0824 -1.4909 11729TIP3 H2 6087 7.155 1.930 2.491 0.2442 -1.0333 0.4163 11730TIP3 OH2 6088 2.678 10.165 2.471 0.0466 0.3750 0.3102 11730TIP3 H1 6089 2.606 10.103 2.473 0.3693 -0.0023 0.5241 11730TIP3 H2 6090 2.719 10.157 2.558 2.8615 -2.4426 -1.0713 11731TIP3 OH2 6091 2.487 11.470 3.448 -0.0455 0.8015 0.5342 11731TIP3 H1 6092 2.420 11.478 3.380 -0.2217 1.4551 0.7702 11731TIP3 H2 6093 2.489 11.557 3.490 -0.9695 0.0052 2.3374 11732TIP3 OH2 6094 0.915 1.304 4.899 0.3641 -0.3873 -0.3609 11732TIP3 H1 6095 0.856 1.358 4.951 -0.2209 -0.4385 -0.9659 11732TIP3 H2 6096 0.866 1.224 4.881 0.9443 -0.8090 -0.1214 11733TIP3 OH2 6097 7.128 4.842 11.802 0.5343 0.2992 -0.3711 11733TIP3 H1 6098 7.093 4.825 11.715 1.2873 1.2420 -0.8757 11733TIP3 H2 6099 7.191 4.771 11.817 0.2007 -0.0195 -0.4720 11734TIP3 OH2 6100 4.919 3.211 2.353 -0.2261 0.1283 0.1410 11734TIP3 H1 6101 5.008 3.224 2.322 -0.4056 0.7603 -0.1336 11734TIP3 H2 6102 4.914 3.118 2.374 -0.2018 -0.4400 -2.1182 11735TIP3 OH2 6103 7.016 5.284 4.419 0.3805 -0.4651 -0.1550 11735TIP3 H1 6104 7.085 5.232 4.459 0.3602 0.4945 1.2068 11735TIP3 H2 6105 7.048 5.374 4.424 0.4412 -0.2961 -2.4973 11736TIP3 OH2 6106 10.467 1.383 11.508 0.6669 0.2418 0.9645 11736TIP3 H1 6107 10.559 1.407 11.518 1.1936 -1.1086 -0.2619 11736TIP3 H2 6108 10.419 1.464 11.523 2.1416 1.2487 0.4443 11737TIP3 OH2 6109 7.998 0.982 9.225 -0.1016 -0.4762 0.4936 11737TIP3 H1 6110 7.976 0.896 9.259 0.6437 -0.9916 -0.2648 11737TIP3 H2 6111 7.938 0.996 9.152 -0.8783 0.0893 1.2258 11738TIP3 OH2 6112 0.094 11.282 3.939 0.5559 -0.2698 0.2830 11738TIP3 H1 6113 0.135 11.325 4.014 1.0496 0.6016 -0.4701 11738TIP3 H2 6114 0.165 11.267 3.877 0.0630 -0.4619 -0.2520 11739TIP3 OH2 6115 4.417 6.323 0.946 0.3823 0.0255 -0.0133 11739TIP3 H1 6116 4.462 6.291 1.023 -0.8965 0.9882 1.1777 11739TIP3 H2 6117 4.325 6.330 0.972 0.4516 4.2887 -0.2138 11740TIP3 OH2 6118 11.855 8.912 5.053 -0.0820 0.4956 -0.0434 11740TIP3 H1 6119 11.805 8.993 5.060 -0.6941 0.2000 -0.9031 11740TIP3 H2 6120 11.839 8.881 4.964 3.2040 1.3784 -1.0770 11741TIP3 OH2 6121 8.913 10.361 0.631 -0.3277 0.1860 -0.0847 11741TIP3 H1 6122 8.819 10.349 0.618 -0.1539 0.2734 -1.5430 11741TIP3 H2 6123 8.953 10.330 0.550 0.9964 -0.8637 0.9351 11742TIP3 OH2 6124 2.465 6.365 4.849 -0.0600 -0.6957 -0.2153 11742TIP3 H1 6125 2.448 6.428 4.918 1.8593 -1.6109 1.1832 11742TIP3 H2 6126 2.533 6.406 4.795 -0.6453 -0.5157 -0.8290 11743TIP3 OH2 6127 4.345 7.942 10.329 -0.2414 0.1467 -0.8259 11743TIP3 H1 6128 4.411 7.877 10.355 0.1157 1.2802 1.3549 11743TIP3 H2 6129 4.263 7.909 10.366 -0.0624 0.8730 0.2693 11744TIP3 OH2 6130 4.645 3.840 13.560 0.0972 -0.0591 -0.2016 11744TIP3 H1 6131 4.627 3.790 13.480 -2.3648 -2.2292 1.5313 11744TIP3 H2 6132 4.739 3.830 13.575 0.3272 -0.9122 -1.9697 11745TIP3 OH2 6133 9.473 12.111 1.855 -0.4127 0.5752 0.6502 11745TIP3 H1 6134 9.493 12.043 1.792 -0.2707 3.5686 -2.8844 11745TIP3 H2 6135 9.382 12.094 1.881 -0.8337 -0.2479 -1.1987 11746TIP3 OH2 6136 2.331 4.539 10.900 -0.4082 -0.5014 0.3600 11746TIP3 H1 6137 2.411 4.547 10.847 -0.9706 0.1475 -0.4076 11746TIP3 H2 6138 2.357 4.565 10.988 0.5565 -1.6424 0.4416 11747TIP3 OH2 6139 2.535 10.225 14.742 0.1633 0.3062 -0.2290 11747TIP3 H1 6140 2.456 10.234 14.795 -0.1792 -1.3293 -0.3968 11747TIP3 H2 6141 2.598 10.284 14.783 -0.9778 1.2725 0.2084 11748TIP3 OH2 6142 8.453 9.648 2.276 0.1719 -0.4430 0.1746 11748TIP3 H1 6143 8.366 9.684 2.256 0.9189 0.7398 -1.1077 11748TIP3 H2 6144 8.448 9.624 2.368 -1.7176 -1.0079 -0.0284 11749TIP3 OH2 6145 5.496 11.392 12.405 0.1283 0.4380 -0.0810 11749TIP3 H1 6146 5.574 11.352 12.368 -0.3632 -0.5665 -0.0659 11749TIP3 H2 6147 5.520 11.413 12.496 1.2673 2.7181 -0.8483 11750TIP3 OH2 6148 2.547 0.625 10.856 -0.1584 -0.6079 -0.3797 11750TIP3 H1 6149 2.576 0.684 10.925 1.2648 -0.0849 -1.3888 11750TIP3 H2 6150 2.506 0.552 10.903 1.3295 -0.5676 1.0512 11751TIP3 OH2 6151 11.797 5.812 2.485 -0.0462 -0.8640 0.1529 11751TIP3 H1 6152 11.857 5.738 2.475 0.6457 -0.2790 -0.1115 11751TIP3 H2 6153 11.722 5.791 2.430 0.6140 -0.8941 -0.7453 11752TIP3 OH2 6154 8.250 12.071 11.201 0.5518 -0.0737 -0.0437 11752TIP3 H1 6155 8.197 12.025 11.136 1.9376 0.2456 -1.4687 11752TIP3 H2 6156 8.186 12.109 11.262 -0.7035 -1.8790 -0.1750 11753TIP3 OH2 6157 12.021 5.217 10.269 0.1044 -0.2804 -0.1704 11753TIP3 H1 6158 12.010 5.270 10.348 -0.3610 -0.0909 -0.3606 11753TIP3 H2 6159 11.963 5.257 10.205 0.8600 -0.1220 -0.7709 11754TIP3 OH2 6160 6.962 2.143 13.473 0.0278 0.1247 0.2828 11754TIP3 H1 6161 7.023 2.185 13.412 0.0632 -0.3016 0.0209 11754TIP3 H2 6162 6.984 2.180 13.558 0.1534 0.5322 0.0781 11755TIP3 OH2 6163 10.223 12.063 11.772 0.4023 0.3349 0.7447 11755TIP3 H1 6164 10.263 0.009 11.719 2.1315 -0.6300 0.7089 11755TIP3 H2 6165 10.277 11.986 11.754 -0.5643 -0.6527 1.9375 11756TIP3 OH2 6166 2.872 11.948 4.772 0.0967 -0.4585 -0.1670 11756TIP3 H1 6167 2.918 12.022 4.812 -0.1117 0.1516 -1.0345 11756TIP3 H2 6168 2.817 11.914 4.842 -0.1463 0.4933 0.1265 11757TIP3 OH2 6169 1.926 4.451 4.131 0.0062 -0.1928 -0.2095 11757TIP3 H1 6170 1.972 4.380 4.086 2.6270 0.4761 1.2435 11757TIP3 H2 6171 1.994 4.515 4.150 -1.5154 0.8070 2.1848 11758TIP3 OH2 6172 5.918 0.110 10.340 0.1807 -0.3220 -0.4015 11758TIP3 H1 6173 5.852 0.082 10.276 -0.6012 -1.6235 0.9213 11758TIP3 H2 6174 5.960 0.028 10.368 -1.2184 -0.1477 2.5626 11759TIP3 OH2 6175 11.393 0.697 2.504 0.2480 0.2851 -0.1311 11759TIP3 H1 6176 11.426 0.787 2.513 -1.8224 0.9670 1.3862 11759TIP3 H2 6177 11.399 0.661 2.593 1.3125 -1.2256 -0.7700 11760TIP3 OH2 6178 10.489 4.301 5.190 0.2390 0.5115 0.1054 11760TIP3 H1 6179 10.511 4.230 5.251 2.2064 1.4468 0.5765 11760TIP3 H2 6180 10.417 4.347 5.232 0.6246 0.2903 1.0354 11761TIP3 OH2 6181 0.875 9.244 11.040 0.1221 -0.0867 -0.5710 11761TIP3 H1 6182 0.796 9.296 11.027 1.5200 2.1668 -0.6490 11761TIP3 H2 6183 0.875 9.223 11.133 0.2914 1.4875 -0.1782 11762TIP3 OH2 6184 5.925 1.415 13.149 -0.2078 -0.0530 0.1400 11762TIP3 H1 6185 5.839 1.447 13.176 0.0883 -0.0825 1.1817 11762TIP3 H2 6186 5.980 1.426 13.227 -0.0136 -2.8027 0.5039 11763TIP3 OH2 6187 2.638 8.531 12.439 -0.4279 0.3045 -0.3510 11763TIP3 H1 6188 2.595 8.496 12.362 -1.7672 -0.2222 0.6039 11763TIP3 H2 6189 2.689 8.458 12.474 1.5807 0.9896 -1.6209 11764TIP3 OH2 6190 2.159 1.908 14.911 -0.1008 -0.4066 -0.1169 11764TIP3 H1 6191 2.102 1.841 14.874 1.1516 -0.8829 -1.2773 11764TIP3 H2 6192 2.210 1.862 14.977 1.0242 -0.7386 -1.1725 11765TIP3 OH2 6193 5.277 5.216 14.312 -0.1883 -0.7030 -0.0695 11765TIP3 H1 6194 5.211 5.266 14.359 2.1953 0.6072 2.1425 11765TIP3 H2 6195 5.258 5.125 14.332 -0.2209 -0.2513 2.1617 11766TIP3 OH2 6196 9.134 0.901 11.542 -0.5511 -0.4223 -0.2391 11766TIP3 H1 6197 9.126 0.853 11.460 0.8799 0.7058 -1.0961 11766TIP3 H2 6198 9.046 0.937 11.559 -0.8611 -0.6878 -1.2652 11767TIP3 OH2 6199 3.669 10.299 10.969 0.4419 0.5101 -0.0203 11767TIP3 H1 6200 3.710 10.340 10.893 1.4990 -1.3130 -0.4945 11767TIP3 H2 6201 3.738 10.300 11.036 -0.6826 2.6890 1.1939 11768TIP3 OH2 6202 9.671 2.955 12.872 0.2304 -0.2415 -0.3256 11768TIP3 H1 6203 9.718 2.948 12.789 2.0507 0.2799 0.6021 11768TIP3 H2 6204 9.699 2.879 12.922 1.2375 0.8060 0.7640 11769TIP3 OH2 6205 9.199 10.259 11.683 -0.1164 -0.2062 0.0063 11769TIP3 H1 6206 9.159 10.172 11.681 1.4294 -0.9695 0.5829 11769TIP3 H2 6207 9.196 10.289 11.592 -0.3006 -1.0475 -0.2771 11770TIP3 OH2 6208 8.366 0.401 12.321 0.6773 0.4680 -0.0447 11770TIP3 H1 6209 8.374 0.438 12.233 -0.6273 1.1924 0.1249 11770TIP3 H2 6210 8.388 0.473 12.380 1.1096 0.1084 0.2469 11771TIP3 OH2 6211 0.691 0.617 15.186 -0.3207 0.2773 -0.4820 11771TIP3 H1 6212 0.631 0.571 15.128 -0.4707 0.2943 -0.3412 11771TIP3 H2 6213 0.778 0.599 15.151 -0.3815 -0.0752 -0.4517 11772TIP3 OH2 6214 0.608 7.853 5.082 -0.2860 -0.0188 0.2736 11772TIP3 H1 6215 0.570 7.821 5.164 -0.5562 -0.8764 -0.1701 11772TIP3 H2 6216 0.699 7.823 5.084 -0.3256 -0.1478 0.2167 11773TIP3 OH2 6217 5.708 9.258 9.174 0.2426 0.0057 0.0350 11773TIP3 H1 6218 5.625 9.301 9.155 1.3333 2.2391 -0.0316 11773TIP3 H2 6219 5.717 9.262 9.269 1.5304 2.5023 -0.0994 11774TIP3 OH2 6220 6.550 0.903 4.944 0.5030 0.1676 0.2265 11774TIP3 H1 6221 6.615 0.970 4.960 1.1532 -0.0838 -1.2350 11774TIP3 H2 6222 6.524 0.874 5.031 0.3472 2.1459 0.8893 11775TIP3 OH2 6223 4.673 11.269 3.567 0.0659 0.6094 0.4296 11775TIP3 H1 6224 4.761 11.306 3.577 0.8322 -0.4951 -1.6299 11775TIP3 H2 6225 4.653 11.231 3.652 0.8130 2.3997 1.4661 11776TIP3 OH2 6226 9.303 5.623 11.186 -0.2594 -0.3526 0.4199 11776TIP3 H1 6227 9.246 5.573 11.243 -0.3156 0.7958 1.4070 11776TIP3 H2 6228 9.381 5.640 11.239 0.6517 -1.1599 -0.6125 11777TIP3 OH2 6229 12.119 3.423 14.244 0.0719 -0.5884 0.0819 11777TIP3 H1 6230 12.123 3.454 14.154 0.0267 0.8692 0.5644 11777TIP3 H2 6231 12.046 3.471 14.283 -0.5439 -1.9155 0.6525 11778TIP3 OH2 6232 7.144 6.676 11.057 -0.2026 -0.2284 0.4864 11778TIP3 H1 6233 7.166 6.726 10.978 1.2260 -0.9398 0.4076 11778TIP3 H2 6234 7.136 6.585 11.026 0.5009 -0.5316 1.1705 11779TIP3 OH2 6235 9.702 2.553 3.492 -0.8249 0.0471 0.1218 11779TIP3 H1 6236 9.623 2.503 3.471 -1.0823 0.7993 -0.8047 11779TIP3 H2 6237 9.773 2.502 3.454 -1.0552 0.2328 -0.5706 11780TIP3 OH2 6238 10.924 1.391 1.760 -0.4768 -0.3149 -0.3561 11780TIP3 H1 6239 10.890 1.398 1.850 0.5441 -0.3280 0.0440 11780TIP3 H2 6240 11.007 1.438 1.762 0.2354 -1.4990 -0.9385 11781TIP3 OH2 6241 6.702 8.816 2.840 -0.0095 -0.0592 0.2447 11781TIP3 H1 6242 6.792 8.837 2.812 0.4461 0.2553 1.8247 11781TIP3 H2 6243 6.712 8.786 2.931 -1.6115 1.0849 0.8477 11782TIP3 OH2 6244 10.292 11.491 10.970 -0.0688 -0.1363 -0.0228 11782TIP3 H1 6245 10.364 11.491 10.907 2.4261 0.4332 2.6041 11782TIP3 H2 6246 10.311 11.565 11.028 -0.2997 -2.4926 3.3293 11783TIP3 OH2 6247 0.215 2.876 2.949 -0.1164 0.1371 0.1577 11783TIP3 H1 6248 0.234 2.784 2.965 0.0303 0.3913 1.5914 11783TIP3 H2 6249 0.288 2.906 2.895 -0.4858 -0.7059 -0.8586 11784TIP3 OH2 6250 2.707 9.649 12.893 0.1954 0.1379 -0.1707 11784TIP3 H1 6251 2.778 9.705 12.923 0.6410 -0.3919 -0.2257 11784TIP3 H2 6252 2.750 9.583 12.839 -0.2495 -0.5983 0.3601 11785TIP3 OH2 6253 0.632 5.979 2.092 -0.2992 -0.8728 -0.1081 11785TIP3 H1 6254 0.605 6.068 2.072 -0.9641 -1.3631 -1.5382 11785TIP3 H2 6255 0.597 5.962 2.179 0.2988 0.4378 0.3990 11786TIP3 OH2 6256 0.234 9.228 6.133 -0.5521 0.2561 -0.4939 11786TIP3 H1 6257 0.273 9.305 6.174 -0.4550 -0.2222 0.3293 11786TIP3 H2 6258 0.248 9.158 6.196 -1.5327 -0.2203 -0.7885 11787TIP3 OH2 6259 4.068 0.863 12.355 0.1309 -0.1142 0.6383 11787TIP3 H1 6260 4.074 0.770 12.375 -0.4171 -0.1769 0.5114 11787TIP3 H2 6261 4.149 0.900 12.390 0.4798 -0.6812 0.4439 11788TIP3 OH2 6262 4.882 3.561 0.531 0.4640 -0.1170 0.2994 11788TIP3 H1 6263 4.900 3.653 0.511 1.0374 -0.4112 -0.6176 11788TIP3 H2 6264 4.907 3.550 0.622 0.2607 0.6638 0.4560 11789TIP3 OH2 6265 2.876 0.576 11.138 -0.3922 0.8862 -1.0791 11789TIP3 H1 6266 2.947 0.532 11.090 -0.5690 0.5134 -0.9982 11789TIP3 H2 6267 2.819 0.505 11.166 -0.9090 1.2059 -1.3215 11790TIP3 OH2 6268 8.289 8.031 13.106 -0.1578 -0.2281 1.0642 11790TIP3 H1 6269 8.306 8.103 13.046 -1.8131 0.8648 1.8475 11790TIP3 H2 6270 8.375 7.990 13.119 0.4851 0.3854 -0.8726 11791TIP3 OH2 6271 0.536 1.899 0.407 -0.2227 -0.0019 -0.2830 11791TIP3 H1 6272 0.452 1.912 0.452 -0.1862 -1.4938 0.2559 11791TIP3 H2 6273 0.513 1.854 0.326 0.1033 -1.1403 0.2338 11792TIP3 OH2 6274 9.609 12.025 9.014 -0.8258 0.4298 -0.1476 11792TIP3 H1 6275 9.556 11.982 9.080 -0.7201 1.3673 0.5599 11792TIP3 H2 6276 9.554 12.025 8.935 -1.1852 -0.1497 0.0990 11793TIP3 OH2 6277 2.797 8.313 1.182 -0.3897 0.0542 -0.3338 11793TIP3 H1 6278 2.778 8.368 1.106 2.1853 0.5681 -0.6867 11793TIP3 H2 6279 2.843 8.372 1.243 -2.5281 -0.2876 1.7644 11794TIP3 OH2 6280 2.619 12.023 12.300 -0.2648 -0.7790 0.1708 11794TIP3 H1 6281 2.647 12.001 12.389 -1.1370 1.5977 1.1179 11794TIP3 H2 6282 2.696 12.005 12.246 1.8245 1.6455 2.0753 11795TIP3 OH2 6283 9.074 5.579 3.918 0.6248 0.3850 0.1528 11795TIP3 H1 6284 9.145 5.525 3.884 0.0733 -0.8683 0.9263 11795TIP3 H2 6285 8.994 5.533 3.892 -0.0595 2.7539 -2.3958 11796TIP3 OH2 6286 7.894 1.976 13.016 0.3368 -0.0775 -0.1263 11796TIP3 H1 6287 7.848 1.920 13.078 0.4467 -0.0666 -0.0341 11796TIP3 H2 6288 7.905 2.059 13.062 -0.5669 0.2933 -0.5746 11797TIP3 OH2 6289 9.947 6.258 4.650 -0.3928 0.1061 0.0062 11797TIP3 H1 6290 9.914 6.168 4.646 -3.0156 0.9332 0.8616 11797TIP3 H2 6291 9.904 6.302 4.576 -0.1410 0.9429 0.3449 11798TIP3 OH2 6292 6.842 2.372 15.364 0.2475 0.5334 0.5636 11798TIP3 H1 6293 6.848 2.381 15.269 0.0685 0.3538 0.5346 11798TIP3 H2 6294 6.783 2.298 15.378 -1.8318 2.1554 0.8282 11799TIP3 OH2 6295 5.141 8.902 0.056 -0.0367 0.5586 -0.7011 11799TIP3 H1 6296 5.137 8.972 15.452 -1.3098 0.8775 -0.3156 11799TIP3 H2 6297 5.147 8.947 0.140 1.4426 0.1518 -0.5531 11800TIP3 OH2 6298 3.173 0.387 2.976 -0.2074 -0.6584 0.0239 11800TIP3 H1 6299 3.244 0.357 2.920 2.1191 0.8804 1.9800 11800TIP3 H2 6300 3.136 0.462 2.930 0.9526 -0.0770 0.0253 11801TIP3 OH2 6301 9.920 7.754 0.219 -0.0855 0.0179 0.1104 11801TIP3 H1 6302 9.919 7.841 0.258 2.3570 1.0078 -1.7328 11801TIP3 H2 6303 9.846 7.754 0.159 0.2813 1.1480 -0.3842 11802TIP3 OH2 6304 8.784 3.984 12.758 -0.5786 0.0395 -0.4411 11802TIP3 H1 6305 8.782 4.016 12.848 1.5965 2.6252 -1.1860 11802TIP3 H2 6306 8.849 3.913 12.759 0.4435 0.9646 -0.1987 11803TIP3 OH2 6307 0.209 8.625 11.655 -0.6608 -0.6757 -0.1392 11803TIP3 H1 6308 0.260 8.546 11.674 -1.2243 -1.1499 -0.5578 11803TIP3 H2 6309 0.275 8.693 11.642 -0.1849 -0.9490 0.7555 11804TIP3 OH2 6310 0.441 8.310 1.267 0.1233 0.4197 -0.1447 11804TIP3 H1 6311 0.487 8.281 1.346 -0.3437 0.5277 0.1724 11804TIP3 H2 6312 0.507 8.361 1.219 -0.2109 2.3806 1.3174 11805TIP3 OH2 6313 11.327 6.053 13.883 0.5010 -0.0074 0.5568 11805TIP3 H1 6314 11.236 6.034 13.904 0.3133 0.1398 -0.0738 11805TIP3 H2 6315 11.341 6.010 13.798 0.1414 2.3059 -0.7831 11806TIP3 OH2 6316 2.563 2.253 13.201 0.5370 0.3846 0.0190 11806TIP3 H1 6317 2.508 2.313 13.151 -0.0015 -0.8934 -0.9951 11806TIP3 H2 6318 2.650 2.261 13.162 0.3859 0.2600 -0.3458 11807TIP3 OH2 6319 9.438 3.892 12.781 -0.4001 -0.2369 -0.0053 11807TIP3 H1 6320 9.419 3.801 12.759 -0.4313 0.0603 -1.2804 11807TIP3 H2 6321 9.479 3.888 12.868 1.1657 -1.6421 -0.7575 11808TIP3 OH2 6322 10.883 4.306 13.360 -0.1264 0.3639 -0.0516 11808TIP3 H1 6323 10.832 4.384 13.340 -0.8038 0.2943 1.2586 11808TIP3 H2 6324 10.821 4.234 13.352 0.0452 0.1551 0.4437 11809TIP3 OH2 6325 2.069 6.074 0.676 0.1003 -0.0693 -0.5044 11809TIP3 H1 6326 1.994 6.015 0.679 0.7292 -0.9405 -1.1400 11809TIP3 H2 6327 2.083 6.101 0.767 0.3368 -1.6226 -0.0479 11810TIP3 OH2 6328 9.021 4.145 10.224 0.1031 0.1177 -0.5407 11810TIP3 H1 6329 9.000 4.218 10.282 1.4396 1.8895 -2.1379 11810TIP3 H2 6330 9.104 4.111 10.257 -1.1846 -1.7080 1.0456 11811TIP3 OH2 6331 2.517 8.670 0.460 -0.0718 0.0689 -0.1056 11811TIP3 H1 6332 2.544 8.684 0.369 -1.5228 -0.4693 -0.6329 11811TIP3 H2 6333 2.599 8.678 0.509 1.7515 -4.4204 -1.9175 11812TIP3 OH2 6334 2.364 8.886 14.883 -0.1746 0.3706 -0.2516 11812TIP3 H1 6335 2.342 8.812 14.941 3.3358 0.6026 1.6776 11812TIP3 H2 6336 2.450 8.915 14.914 1.0629 1.8314 -4.4060 11813TIP3 OH2 6337 2.593 8.961 10.463 -0.1414 0.0977 0.3978 11813TIP3 H1 6338 2.612 9.045 10.421 -0.0139 -0.1757 -0.0953 11813TIP3 H2 6339 2.597 8.980 10.557 -0.4282 0.7123 0.2900 11814TIP3 OH2 6340 1.231 2.038 4.321 0.3211 -0.1715 -0.6644 11814TIP3 H1 6341 1.325 2.041 4.303 0.2644 1.3514 -0.8094 11814TIP3 H2 6342 1.221 2.088 4.402 -0.4649 0.5016 -1.1636 11815TIP3 OH2 6343 10.625 2.589 10.145 -0.0380 0.4238 -0.7122 11815TIP3 H1 6344 10.692 2.639 10.191 -0.2270 -0.5589 0.6920 11815TIP3 H2 6345 10.668 2.507 10.121 0.4812 1.4101 -3.6009 11816TIP3 OH2 6346 1.535 6.328 4.596 -0.3089 0.4522 0.9628 11816TIP3 H1 6347 1.572 6.256 4.648 -0.4527 -1.8317 -1.8793 11816TIP3 H2 6348 1.611 6.365 4.550 -0.8240 -1.2982 -1.4408 11817TIP3 OH2 6349 7.569 7.164 11.701 0.0831 0.0337 -0.1967 11817TIP3 H1 6350 7.563 7.121 11.786 -1.6163 1.6215 0.5313 11817TIP3 H2 6351 7.504 7.234 11.704 0.8969 0.9644 -2.3261 11818TIP3 OH2 6352 3.072 9.009 15.213 -0.2592 0.2595 0.2653 11818TIP3 H1 6353 3.053 9.055 15.131 1.6691 -1.6627 -1.3931 11818TIP3 H2 6354 3.156 9.043 15.241 -0.0334 -0.3950 0.4141 11819TIP3 OH2 6355 7.463 1.052 1.658 -0.2737 0.7456 -0.4195 11819TIP3 H1 6356 7.504 1.139 1.664 -1.3160 1.3032 -0.9886 11819TIP3 H2 6357 7.499 1.014 1.579 0.4647 0.5000 0.0282 11820TIP3 OH2 6358 10.613 5.778 4.808 -0.0081 -0.2443 -0.1595 11820TIP3 H1 6359 10.566 5.695 4.803 1.0841 -0.9176 0.3773 11820TIP3 H2 6360 10.552 5.842 4.771 -0.5167 -1.4233 -1.4287 11821TIP3 OH2 6361 10.884 1.067 5.053 0.5152 -0.2048 0.2947 11821TIP3 H1 6362 10.798 1.110 5.056 1.1111 1.0329 0.3580 11821TIP3 H2 6363 10.868 0.986 5.005 -0.7830 -0.2295 0.7160 11822TIP3 OH2 6364 11.667 0.141 5.381 0.5215 0.2646 0.2117 11822TIP3 H1 6365 11.637 0.213 5.436 -0.0499 -0.5341 0.9903 11822TIP3 H2 6366 11.678 0.068 5.442 -1.1169 -0.9485 -0.8587 11823TIP3 OH2 6367 8.153 1.916 0.295 0.7120 0.0084 0.0190 11823TIP3 H1 6368 8.166 1.928 0.389 1.1990 -1.1487 0.1088 11823TIP3 H2 6369 8.205 1.986 0.255 1.2478 -0.0529 0.5849 11824TIP3 OH2 6370 2.255 11.658 4.330 0.2785 0.1512 -0.5708 11824TIP3 H1 6371 2.339 11.640 4.374 -1.0889 -0.2685 2.0781 11824TIP3 H2 6372 2.234 11.577 4.285 0.6842 -0.1985 -0.1487 11825TIP3 OH2 6373 3.934 2.146 4.249 0.3241 0.1648 -0.4217 11825TIP3 H1 6374 3.915 2.099 4.168 -0.6349 -1.0873 0.4894 11825TIP3 H2 6375 3.855 2.136 4.302 0.6925 1.4823 0.4463 11826TIP3 OH2 6376 5.709 4.474 11.195 0.4826 0.0148 -0.5683 11826TIP3 H1 6377 5.797 4.507 11.214 0.9434 -1.4960 0.0756 11826TIP3 H2 6378 5.668 4.463 11.280 -0.4468 0.9124 -0.8727 11827TIP3 OH2 6379 4.546 0.548 10.402 0.2888 -0.7100 0.2164 11827TIP3 H1 6380 4.484 0.477 10.420 0.4077 -1.0472 -0.6396 11827TIP3 H2 6381 4.573 0.579 10.488 -2.7439 0.9766 0.7246 11828TIP3 OH2 6382 10.344 1.748 5.249 -0.4028 0.4633 -0.1520 11828TIP3 H1 6383 10.313 1.778 5.334 -0.8722 -0.8967 0.1926 11828TIP3 H2 6384 10.273 1.769 5.188 0.1286 1.8611 -0.3116 11829TIP3 OH2 6385 4.390 2.115 12.960 -0.1958 0.1628 0.1161 11829TIP3 H1 6386 4.296 2.123 12.944 0.1805 1.7360 -1.6379 11829TIP3 H2 6387 4.407 2.175 13.033 -0.6001 -0.5131 0.7844 11830TIP3 OH2 6388 8.410 11.096 12.195 -0.2822 0.4191 0.4108 11830TIP3 H1 6389 8.321 11.106 12.231 -0.6745 -1.0731 -0.0704 11830TIP3 H2 6390 8.467 11.101 12.271 -0.8258 0.7551 0.8074 11831TIP3 OH2 6391 6.408 0.782 5.172 -0.3722 -0.1531 -0.0986 11831TIP3 H1 6392 6.408 0.837 5.250 -0.0933 0.3615 -0.4533 11831TIP3 H2 6393 6.467 0.710 5.192 -0.5455 -0.1909 0.2790 11832TIP3 OH2 6394 3.905 0.830 12.637 -0.6862 0.5702 -0.1127 11832TIP3 H1 6395 3.941 0.861 12.554 1.0815 0.0195 0.4008 11832TIP3 H2 6396 3.880 0.909 12.684 0.6795 1.0500 -0.1594 11833TIP3 OH2 6397 1.364 5.493 4.227 -0.5188 0.1616 0.2456 11833TIP3 H1 6398 1.362 5.531 4.315 -2.8089 1.0587 -0.1083 11833TIP3 H2 6399 1.308 5.416 4.233 -0.9712 0.4179 -0.4678 11834TIP3 OH2 6400 7.462 11.347 13.054 0.2795 0.7250 0.1930 11834TIP3 H1 6401 7.422 11.339 12.967 3.0166 -1.0748 -1.0189 11834TIP3 H2 6402 7.419 11.423 13.092 -2.2175 0.6073 -2.0401 11835TIP3 OH2 6403 12.079 8.709 4.349 -0.4060 0.4157 -0.4038 11835TIP3 H1 6404 12.096 8.758 4.430 0.8344 -1.2586 0.4210 11835TIP3 H2 6405 11.991 8.734 4.324 0.2430 3.2470 -0.2002 11836TIP3 OH2 6406 6.004 11.946 8.663 -0.3922 -0.1657 -0.1756 11836TIP3 H1 6407 6.040 11.890 8.732 2.1308 -0.2548 -1.4268 11836TIP3 H2 6408 5.917 11.911 8.647 -0.5925 -0.9166 2.0808 11837TIP3 OH2 6409 10.921 10.363 2.463 0.4435 0.2976 0.2230 11837TIP3 H1 6410 10.956 10.305 2.395 0.1414 -0.0913 0.3931 11837TIP3 H2 6411 10.864 10.306 2.516 0.5987 0.6213 0.7412 11838TIP3 OH2 6412 5.713 10.586 4.419 0.3436 0.0194 0.1637 11838TIP3 H1 6413 5.643 10.521 4.428 0.7657 -0.3390 0.9687 11838TIP3 H2 6414 5.689 10.656 4.479 0.5329 0.0264 0.2311 11839TIP3 OH2 6415 9.342 10.637 12.060 -0.1864 0.7003 -0.3840 11839TIP3 H1 6416 9.258 10.654 12.017 0.0404 2.4839 -0.2101 11839TIP3 H2 6417 9.350 10.542 12.061 -1.7045 0.5279 -1.3632 11840TIP3 OH2 6418 10.810 5.736 1.757 -0.4581 0.0319 -0.4660 11840TIP3 H1 6419 10.773 5.673 1.820 -2.4297 2.5702 1.1033 11840TIP3 H2 6420 10.844 5.807 1.811 1.6045 0.4667 -2.1903 11841TIP3 OH2 6421 0.833 7.114 3.634 0.5597 -0.4893 -0.0731 11841TIP3 H1 6422 0.819 7.195 3.584 1.1495 0.2487 0.9252 11841TIP3 H2 6423 0.858 7.049 3.568 -0.1295 0.0785 -0.9131 11842TIP3 OH2 6424 0.006 11.483 10.379 0.6258 -0.1152 -0.1518 11842TIP3 H1 6425 12.051 11.480 10.434 1.2267 -3.6477 0.6946 11842TIP3 H2 6426 0.075 11.516 10.437 0.5160 -0.4683 0.1809 11843TIP3 OH2 6427 0.614 6.087 13.631 -0.4940 -0.2942 -0.4174 11843TIP3 H1 6428 0.688 6.107 13.687 -0.5689 -2.5094 0.6066 11843TIP3 H2 6429 0.539 6.127 13.675 -0.2659 -0.2856 -0.0328 11844TIP3 OH2 6430 2.253 1.862 5.387 -0.1406 -0.4330 -0.1362 11844TIP3 H1 6431 2.184 1.800 5.363 -0.2158 0.3773 -2.2096 11844TIP3 H2 6432 2.221 1.903 5.467 -1.6493 -0.7435 -0.5484 11845TIP3 OH2 6433 0.917 10.537 12.560 -0.3773 0.5947 0.5000 11845TIP3 H1 6434 0.964 10.620 12.555 -0.5382 0.6390 -0.3949 11845TIP3 H2 6435 0.866 10.533 12.479 -0.8860 -0.0692 0.8398 11846TIP3 OH2 6436 9.110 12.036 5.689 0.1611 0.3120 0.2001 11846TIP3 H1 6437 9.061 11.995 5.761 -0.2243 -3.0513 -1.7390 11846TIP3 H2 6438 9.043 12.055 5.622 0.8827 0.2792 -0.5535 11847TIP3 OH2 6439 9.823 9.395 4.468 0.3995 -0.6473 0.4765 11847TIP3 H1 6440 9.748 9.348 4.505 0.0940 -1.7411 -1.3793 11847TIP3 H2 6441 9.806 9.487 4.487 -0.0656 -1.0851 2.3661 11848TIP3 OH2 6442 7.233 9.815 3.161 0.1354 0.4300 0.4644 11848TIP3 H1 6443 7.284 9.876 3.108 0.1089 0.4289 0.4369 11848TIP3 H2 6444 7.297 9.770 3.216 0.5336 -1.4561 -1.3943 11849TIP3 OH2 6445 0.330 9.731 13.627 0.1698 0.2152 -0.1787 11849TIP3 H1 6446 0.288 9.649 13.602 2.9572 -1.2328 -0.5597 11849TIP3 H2 6447 0.286 9.798 13.575 0.4468 -1.6046 -2.9601 11850TIP3 OH2 6448 6.943 3.799 1.242 0.5149 -0.0051 0.1625 11850TIP3 H1 6449 6.917 3.709 1.222 -1.9658 0.7625 -0.4325 11850TIP3 H2 6450 7.014 3.818 1.181 1.2048 -1.5978 0.4339 11851TIP3 OH2 6451 2.857 4.107 12.930 0.3422 0.2220 -0.6028 11851TIP3 H1 6452 2.912 4.167 12.980 2.2895 -1.6384 -0.4250 11851TIP3 H2 6453 2.906 4.090 12.850 -1.7145 1.3809 -2.2362 11852TIP3 OH2 6454 9.210 0.717 4.979 0.5734 0.0317 0.0707 11852TIP3 H1 6455 9.147 0.787 4.996 0.9063 0.2091 0.5777 11852TIP3 H2 6456 9.160 0.653 4.928 -0.2584 -0.1964 1.1205 11853TIP3 OH2 6457 4.925 3.911 1.269 0.0622 0.7149 -0.1225 11853TIP3 H1 6458 4.871 3.967 1.213 -0.6767 -0.2787 -0.4329 11853TIP3 H2 6459 4.862 3.858 1.317 0.7231 0.8110 0.8830 11854TIP3 OH2 6460 3.455 7.318 12.133 -0.2436 0.5595 0.2833 11854TIP3 H1 6461 3.414 7.242 12.093 -0.1603 -0.4949 2.0769 11854TIP3 H2 6462 3.503 7.360 12.062 -3.2740 1.1056 -1.6288 11855TIP3 OH2 6463 8.484 3.119 14.754 0.5614 0.3467 -0.0142 11855TIP3 H1 6464 8.497 3.025 14.766 0.1794 0.2545 -0.3087 11855TIP3 H2 6465 8.408 3.140 14.809 -0.7239 0.0658 -1.5841 11856TIP3 OH2 6466 7.326 11.192 12.800 0.3655 -0.1918 -0.6755 11856TIP3 H1 6467 7.316 11.167 12.892 1.9947 2.1937 0.2439 11856TIP3 H2 6468 7.383 11.124 12.763 0.2269 -0.8197 0.2219 11857TIP3 OH2 6469 9.536 4.289 1.615 -0.1676 -0.0287 0.0911 11857TIP3 H1 6470 9.543 4.221 1.681 1.3555 -1.6811 -1.6540 11857TIP3 H2 6471 9.468 4.348 1.647 0.3734 -0.8604 2.9785 11858TIP3 OH2 6472 1.920 2.042 11.687 0.3174 -0.1430 -0.2454 11858TIP3 H1 6473 1.888 1.959 11.722 0.2940 0.1354 0.4062 11858TIP3 H2 6474 1.867 2.057 11.609 -0.7769 0.0328 0.5067 11859TIP3 OH2 6475 2.379 9.720 2.553 0.5311 -0.8677 0.5808 11859TIP3 H1 6476 2.454 9.719 2.614 0.2423 0.9009 1.0154 11859TIP3 H2 6477 2.303 9.713 2.610 0.2705 0.4581 0.4148 11860TIP3 OH2 6478 11.730 4.979 0.383 0.3462 0.4018 0.0401 11860TIP3 H1 6479 11.742 5.069 0.412 2.2907 0.1912 -0.0209 11860TIP3 H2 6480 11.782 4.972 0.303 0.9843 -1.0290 0.5516 11861TIP3 OH2 6481 4.496 6.969 1.199 0.6693 0.3054 0.3260 11861TIP3 H1 6482 4.437 6.894 1.199 -0.2989 1.0046 2.0531 11861TIP3 H2 6483 4.534 6.970 1.111 -1.0590 -0.8116 -0.4911 11862TIP3 OH2 6484 3.080 5.818 14.909 -0.6384 0.0511 0.8842 11862TIP3 H1 6485 3.174 5.837 14.911 -0.6462 0.0562 2.1417 11862TIP3 H2 6486 3.073 5.736 14.860 0.0312 0.0228 0.8307 11863TIP3 OH2 6487 1.187 7.420 13.637 0.0236 -0.0423 -0.1867 11863TIP3 H1 6488 1.142 7.389 13.716 -2.6941 0.8554 -1.2391 11863TIP3 H2 6489 1.196 7.515 13.651 2.6017 -0.3001 0.3893 11864TIP3 OH2 6490 10.937 8.765 15.115 0.2282 -0.1897 -0.2370 11864TIP3 H1 6491 10.931 8.732 15.026 0.2733 0.8535 -0.6351 11864TIP3 H2 6492 11.024 8.738 15.145 0.8315 0.7851 -1.0603 11865TIP3 OH2 6493 3.160 5.292 13.868 -0.6546 -0.3279 0.2201 11865TIP3 H1 6494 3.243 5.253 13.841 -0.1761 1.6044 -1.3692 11865TIP3 H2 6495 3.100 5.274 13.797 -0.6635 0.9872 -0.1376 11866TIP3 OH2 6496 9.314 7.649 3.714 -0.0293 -0.2470 -0.0123 11866TIP3 H1 6497 9.332 7.585 3.782 1.0893 0.2809 0.2268 11866TIP3 H2 6498 9.399 7.664 3.673 -0.4271 0.4734 -0.5987 11867TIP3 OH2 6499 10.887 1.611 10.469 -0.1951 0.2991 0.1164 11867TIP3 H1 6500 10.883 1.669 10.392 -0.6925 1.2852 0.8697 11867TIP3 H2 6501 10.842 1.532 10.441 1.2228 -0.0872 -1.2152 11868TIP3 OH2 6502 4.669 9.603 10.523 0.3402 -0.1433 0.1534 11868TIP3 H1 6503 4.751 9.561 10.550 1.4866 0.3887 -2.2506 11868TIP3 H2 6504 4.620 9.534 10.479 0.5587 0.0980 -0.4797 11869TIP3 OH2 6505 7.136 0.508 14.448 -0.4104 -0.6148 -0.0842 11869TIP3 H1 6506 7.218 0.526 14.494 -0.2466 -0.9867 -0.2189 11869TIP3 H2 6507 7.118 0.416 14.467 -1.1906 -0.3410 0.5479 11870TIP3 OH2 6508 5.970 2.822 4.548 0.0542 1.0212 0.1163 11870TIP3 H1 6509 6.036 2.884 4.516 -0.9060 2.4789 0.8140 11870TIP3 H2 6510 5.923 2.871 4.616 -0.7676 -0.4931 0.6757 11871TIP3 OH2 6511 5.863 1.739 9.455 0.4872 -0.3752 0.5601 11871TIP3 H1 6512 5.946 1.772 9.420 0.9939 -1.1952 0.9412 11871TIP3 H2 6513 5.857 1.778 9.543 -0.0079 0.4359 0.1735 11872TIP3 OH2 6514 1.032 0.140 3.684 -0.0044 0.3384 0.0952 11872TIP3 H1 6515 1.125 0.154 3.701 0.2216 -0.9279 0.0134 11872TIP3 H2 6516 1.007 0.211 3.626 0.9922 0.5049 -0.1469 11873TIP3 OH2 6517 1.443 8.959 13.663 0.8972 -0.1188 -0.2193 11873TIP3 H1 6518 1.510 8.892 13.673 -0.5059 -1.8265 -1.6713 11873TIP3 H2 6519 1.361 8.917 13.690 0.0810 1.2438 -0.4330 11874TIP3 OH2 6520 10.457 9.845 12.640 0.4045 0.2016 -0.2314 11874TIP3 H1 6521 10.450 9.828 12.733 1.4225 -0.5816 -0.2711 11874TIP3 H2 6522 10.367 9.856 12.610 0.0871 0.7159 0.8823 11875TIP3 OH2 6523 11.289 4.332 15.155 0.5553 0.0354 -0.5900 11875TIP3 H1 6524 11.206 4.354 15.198 0.3500 0.4508 -1.1963 11875TIP3 H2 6525 11.311 4.409 15.103 0.2950 -0.8312 -2.0338 11876TIP3 OH2 6526 5.774 7.503 12.173 -0.1120 0.2511 0.1507 11876TIP3 H1 6527 5.825 7.492 12.092 -2.9688 1.4646 -2.0039 11876TIP3 H2 6528 5.685 7.478 12.148 -1.0809 0.5425 3.0136 11877TIP3 OH2 6529 4.645 1.951 11.812 -0.3463 0.5213 0.0286 11877TIP3 H1 6530 4.732 1.911 11.802 -0.4144 0.0607 1.0945 11877TIP3 H2 6531 4.597 1.924 11.734 -0.5489 -1.9351 0.9194 11878TIP3 OH2 6532 3.111 2.583 15.131 0.4538 -0.7189 0.6147 11878TIP3 H1 6533 3.205 2.586 15.111 0.1949 -1.0907 -0.7991 11878TIP3 H2 6534 3.082 2.498 15.099 -0.7473 0.2116 -0.9595 11879TIP3 OH2 6535 4.232 3.285 2.729 -0.1249 -0.1500 0.1482 11879TIP3 H1 6536 4.234 3.288 2.825 0.2581 -2.4332 0.2611 11879TIP3 H2 6537 4.321 3.308 2.703 -0.0692 -0.1177 0.3666 11880TIP3 OH2 6538 1.102 0.061 5.242 0.4000 -0.4770 -0.3263 11880TIP3 H1 6539 1.078 0.148 5.274 0.7324 -0.2290 -0.7466 11880TIP3 H2 6540 1.195 0.053 5.264 0.3256 -0.8040 -0.1217 11881TIP3 OH2 6541 11.809 4.542 0.338 -0.2433 -0.7835 1.1672 11881TIP3 H1 6542 11.750 4.564 0.410 -1.6957 -0.3765 -0.1024 11881TIP3 H2 6543 11.776 4.592 0.263 0.8606 -1.6521 0.0559 11882TIP3 OH2 6544 5.743 11.533 2.724 0.4115 -0.0692 -0.3969 11882TIP3 H1 6545 5.781 11.534 2.636 2.1141 -1.1275 0.2776 11882TIP3 H2 6546 5.818 11.515 2.782 -0.6985 0.4519 1.2488 11883TIP3 OH2 6547 10.027 5.783 3.516 0.2373 -0.3028 -0.4923 11883TIP3 H1 6548 9.954 5.730 3.482 -1.2406 0.8471 0.7232 11883TIP3 H2 6549 10.076 5.722 3.571 -1.7558 -0.4051 1.3378 11884TIP3 OH2 6550 10.338 0.688 1.746 0.0687 -0.1874 -0.4154 11884TIP3 H1 6551 10.259 0.739 1.762 0.8391 0.9135 0.0329 11884TIP3 H2 6552 10.316 0.631 1.672 -1.4421 -0.6106 0.3210 11885TIP3 OH2 6553 5.221 3.525 14.033 0.3379 -0.0242 -0.2022 11885TIP3 H1 6554 5.211 3.590 13.963 1.5927 -0.2946 -0.6641 11885TIP3 H2 6555 5.289 3.466 14.001 -0.1381 -1.0492 0.6029 11886TIP3 OH2 6556 5.536 2.797 15.262 0.7974 -0.2876 -0.1092 11886TIP3 H1 6557 5.629 2.789 15.282 0.4512 -1.2109 1.2511 11886TIP3 H2 6558 5.516 2.719 15.209 0.6029 -0.5955 0.4126 11887TIP3 OH2 6559 4.050 10.650 14.687 0.1773 0.0044 -0.2804 11887TIP3 H1 6560 4.075 10.593 14.614 -0.2975 -0.2960 -0.2059 11887TIP3 H2 6561 4.132 10.694 14.711 0.1037 1.0756 -1.8293 11888TIP3 OH2 6562 10.179 1.171 13.801 -0.2767 0.4352 -0.4501 11888TIP3 H1 6563 10.246 1.147 13.736 0.0571 0.1999 -0.0275 11888TIP3 H2 6564 10.173 1.094 13.858 -1.5167 0.1314 -0.9760 11889TIP3 OH2 6565 8.695 0.688 2.640 -0.7520 0.2560 0.2304 11889TIP3 H1 6566 8.751 0.686 2.563 -1.3829 0.8653 -0.2559 11889TIP3 H2 6567 8.615 0.642 2.613 -0.7024 -0.1406 0.7454 11890TIP3 OH2 6568 3.082 4.078 3.829 0.1511 -0.1488 0.6124 11890TIP3 H1 6569 3.138 4.116 3.761 0.2031 -0.4300 0.4972 11890TIP3 H2 6570 2.994 4.110 3.809 0.4163 1.1797 1.4152 11891TIP3 OH2 6571 4.922 9.141 13.118 -0.0886 -0.3775 -0.2266 11891TIP3 H1 6572 4.837 9.182 13.131 -0.2670 0.2423 -2.8102 11891TIP3 H2 6573 4.907 9.047 13.134 -1.9213 -0.6534 -2.8934 11892TIP3 OH2 6574 10.106 5.385 2.205 0.0012 0.0953 0.1084 11892TIP3 H1 6575 10.195 5.369 2.172 -0.1067 -1.4652 0.5017 11892TIP3 H2 6576 10.066 5.442 2.139 1.3912 1.1016 0.1013 11893TIP3 OH2 6577 10.162 9.746 10.981 -0.5913 0.5118 0.0402 11893TIP3 H1 6578 10.068 9.763 10.978 -0.7016 -0.0964 -0.0608 11893TIP3 H2 6579 10.193 9.764 10.892 -0.9323 -1.0223 -0.4225 11894TIP3 OH2 6580 8.910 11.052 0.086 -0.4209 0.5678 0.0047 11894TIP3 H1 6581 8.838 11.069 0.025 1.0101 3.4731 -1.0645 11894TIP3 H2 6582 8.983 11.024 0.031 0.1476 0.6655 0.6887 11895TIP3 OH2 6583 0.772 6.855 14.724 -0.1803 0.3925 0.2838 11895TIP3 H1 6584 0.694 6.910 14.737 0.6411 1.3133 1.4984 11895TIP3 H2 6585 0.840 6.916 14.696 0.7783 0.0325 1.7468 11896TIP3 OH2 6586 6.771 11.086 10.519 -0.4982 -0.0749 -0.4971 11896TIP3 H1 6587 6.843 11.147 10.532 0.6685 -1.2341 -1.2102 11896TIP3 H2 6588 6.736 11.106 10.432 -0.5602 0.0139 -0.4516 11897TIP3 OH2 6589 9.028 1.661 9.796 0.4441 -0.2599 -0.5023 11897TIP3 H1 6590 9.000 1.614 9.718 0.7034 0.3317 -0.9583 11897TIP3 H2 6591 9.123 1.669 9.786 0.3458 0.8116 -0.6962 11898TIP3 OH2 6592 0.118 1.297 4.097 0.3443 -0.2790 -0.6715 11898TIP3 H1 6593 0.160 1.248 4.168 -0.5945 -0.3333 -0.1408 11898TIP3 H2 6594 0.151 1.257 4.017 0.6022 -0.9080 -0.2531 11899TIP3 OH2 6595 11.964 10.548 10.315 -0.0831 -0.4718 -0.2608 11899TIP3 H1 6596 11.876 10.536 10.351 -0.6275 -0.0576 -1.4054 11899TIP3 H2 6597 11.951 10.601 10.237 1.3973 1.0600 0.4871 11900TIP3 OH2 6598 9.330 6.429 0.259 0.3490 -0.0250 -0.3956 11900TIP3 H1 6599 9.294 6.498 0.204 0.8658 -0.3097 -1.1160 11900TIP3 H2 6600 9.255 6.379 0.288 0.0426 0.3296 -0.5724 11901TIP3 OH2 6601 1.380 1.470 5.455 0.4979 -0.8496 -0.3112 11901TIP3 H1 6602 1.368 1.498 5.365 -0.6286 0.0012 0.0806 11901TIP3 H2 6603 1.301 1.498 5.500 1.1117 -1.1091 0.9870 11902TIP3 OH2 6604 0.542 5.375 10.562 0.1693 -0.4116 0.1887 11902TIP3 H1 6605 0.458 5.417 10.543 -0.0835 -0.5024 1.1028 11902TIP3 H2 6606 0.572 5.344 10.476 -0.1420 0.6905 -0.3463 11903TIP3 OH2 6607 2.311 11.445 1.977 0.3149 -0.2259 0.2327 11903TIP3 H1 6608 2.273 11.495 1.905 -0.4687 0.5800 1.1687 11903TIP3 H2 6609 2.248 11.455 2.049 0.5558 -1.8788 0.7177 11904TIP3 OH2 6610 9.663 4.135 14.658 0.1117 -0.5182 0.3616 11904TIP3 H1 6611 9.634 4.222 14.630 0.7164 0.2661 2.0329 11904TIP3 H2 6612 9.757 4.134 14.637 0.5413 0.0248 2.0784 11905TIP3 OH2 6613 1.140 8.088 5.167 -0.0967 0.2813 0.3100 11905TIP3 H1 6614 1.056 8.044 5.179 -0.1432 0.9533 3.5917 11905TIP3 H2 6615 1.182 8.042 5.095 -3.3170 0.0534 -1.5959 11906TIP3 OH2 6616 3.707 5.127 12.385 0.2812 -0.5771 0.6643 11906TIP3 H1 6617 3.624 5.104 12.427 -0.0141 -0.0533 0.3741 11906TIP3 H2 6618 3.683 5.158 12.298 0.7782 -0.4328 0.5716 11907TIP3 OH2 6619 10.027 8.375 14.563 -0.1019 0.1318 0.3247 11907TIP3 H1 6620 10.112 8.387 14.522 0.2121 -0.4585 0.7918 11907TIP3 H2 6621 10.040 8.303 14.625 -0.7213 0.6028 1.0155 11908TIP3 OH2 6622 2.287 9.402 0.490 -0.2776 -0.4356 0.5294 11908TIP3 H1 6623 2.361 9.342 0.484 1.6717 1.8327 0.5703 11908TIP3 H2 6624 2.326 9.486 0.514 -3.0165 0.5944 1.8247 11909TIP3 OH2 6625 11.731 5.623 10.553 -0.0410 -0.1760 -0.2563 11909TIP3 H1 6626 11.825 5.637 10.552 0.0543 -0.4410 -3.1718 11909TIP3 H2 6627 11.699 5.678 10.625 2.1254 1.3389 -0.3537 11910TIP3 OH2 6628 5.778 2.519 2.148 0.2913 0.4434 -0.0767 11910TIP3 H1 6629 5.729 2.594 2.114 1.4210 1.2930 0.1102 11910TIP3 H2 6630 5.749 2.510 2.238 2.7293 3.0206 1.1129 11911TIP3 OH2 6631 5.484 8.923 0.595 -0.0477 -0.6169 0.1825 11911TIP3 H1 6632 5.480 8.832 0.565 1.0305 -1.0859 1.3561 11911TIP3 H2 6633 5.547 8.921 0.667 0.4157 1.1683 -0.1320 11912TIP3 OH2 6634 4.199 11.410 4.305 -0.2187 0.1548 0.4279 11912TIP3 H1 6635 4.112 11.420 4.344 -0.1862 -0.2470 0.6128 11912TIP3 H2 6636 4.254 11.474 4.352 -0.8228 1.8695 -1.0608 11913TIP3 OH2 6637 2.429 0.890 13.358 -0.0111 -0.0509 0.0215 11913TIP3 H1 6638 2.510 0.849 13.326 -0.1346 -0.8440 0.7155 11913TIP3 H2 6639 2.459 0.956 13.421 0.0857 -0.5776 0.5336 11914TIP3 OH2 6640 0.230 8.905 0.557 0.4827 0.3417 0.0374 11914TIP3 H1 6641 0.278 8.936 0.480 -0.9317 0.9612 -0.6110 11914TIP3 H2 6642 0.215 8.812 0.539 0.8030 0.3124 -0.0909 11915TIP3 OH2 6643 1.235 9.415 0.201 -0.1454 0.4793 -0.2916 11915TIP3 H1 6644 1.263 9.426 0.292 -2.4782 0.3200 0.5195 11915TIP3 H2 6645 1.221 9.504 0.170 -0.6062 0.4989 -0.0418 11916TIP3 OH2 6646 11.694 7.568 2.261 -0.2597 0.6458 0.0791 11916TIP3 H1 6647 11.736 7.561 2.175 1.3783 2.6741 0.6448 11916TIP3 H2 6648 11.681 7.662 2.275 -0.8794 0.3415 1.8672 11917TIP3 OH2 6649 10.986 5.226 1.524 -0.5238 -0.1802 0.0728 11917TIP3 H1 6650 10.905 5.213 1.475 -2.0569 -0.6177 2.5640 11917TIP3 H2 6651 10.990 5.153 1.585 1.6113 -0.0008 0.2360 11918TIP3 OH2 6652 4.568 6.200 13.383 0.7306 0.0961 0.6393 11918TIP3 H1 6653 4.594 6.291 13.368 0.2490 0.1160 -0.1265 11918TIP3 H2 6654 4.606 6.152 13.310 0.1243 -0.1531 0.4848 11919TIP3 OH2 6655 4.096 5.293 7.812 0.3111 0.2165 0.1628 11919TIP3 H1 6656 4.001 5.299 7.819 -0.0183 0.8187 -3.0486 11919TIP3 H2 6657 4.120 5.367 7.756 2.6562 -0.0781 0.6884 11920TIP3 OH2 6658 5.250 7.040 5.095 -0.1125 0.1519 -0.3110 11920TIP3 H1 6659 5.194 6.974 5.136 0.4540 0.8623 1.7053 11920TIP3 H2 6660 5.263 7.007 5.006 -1.6166 -1.3267 -0.0503 11921TIP3 OH2 6661 4.093 4.908 13.545 -0.3206 0.1574 -0.3227 11921TIP3 H1 6662 4.096 4.997 13.510 -0.3701 0.1709 -0.2933 11921TIP3 H2 6663 4.175 4.868 13.517 -0.0943 0.3542 0.0529 11922TIP3 OH2 6664 0.178 11.248 11.957 -0.9769 -0.0648 -0.4734 11922TIP3 H1 6665 0.167 11.341 11.979 0.0950 0.0437 -0.3435 11922TIP3 H2 6666 0.202 11.248 11.865 0.3232 -0.1138 -0.1463 11923TIP3 OH2 6667 5.931 11.024 4.242 0.1163 0.3543 -0.3898 11923TIP3 H1 6668 5.984 11.005 4.166 -2.0490 0.2515 -1.9709 11923TIP3 H2 6669 5.893 10.940 4.267 0.6332 0.4232 0.6873 11924TIP3 OH2 6670 5.788 10.510 4.145 -0.1225 -0.5914 -0.5023 11924TIP3 H1 6671 5.863 10.569 4.155 -1.7848 1.6110 -0.1338 11924TIP3 H2 6672 5.764 10.487 4.235 0.2633 -1.5457 -0.6312 11925TIP3 OH2 6673 5.644 2.589 14.887 -0.0940 -0.0581 -1.0179 11925TIP3 H1 6674 5.577 2.636 14.936 1.8564 3.1229 -1.1359 11925TIP3 H2 6675 5.652 2.635 14.804 1.6485 -0.8507 -1.3534 11926TIP3 OH2 6676 3.721 6.467 13.419 0.0779 -0.0066 -0.0959 11926TIP3 H1 6677 3.702 6.460 13.512 1.0891 0.2850 0.1445 11926TIP3 H2 6678 3.709 6.559 13.398 -3.1005 -0.5091 -0.9592 11927TIP3 OH2 6679 5.353 5.062 4.396 -0.5942 0.2744 -0.2059 11927TIP3 H1 6680 5.333 5.023 4.311 0.1654 -0.2593 -0.1449 11927TIP3 H2 6681 5.336 5.156 4.383 1.1286 0.4689 -1.4688 11928TIP3 OH2 6682 0.153 11.107 11.002 -0.4136 0.8353 0.4074 11928TIP3 H1 6683 0.090 11.170 10.967 -0.2772 0.1619 -1.1374 11928TIP3 H2 6684 0.099 11.039 11.042 -0.6856 0.3583 -0.7380 11929TIP3 OH2 6685 10.094 3.428 1.532 0.0255 0.0814 -0.3868 11929TIP3 H1 6686 10.148 3.358 1.494 0.3144 0.2727 -0.3264 11929TIP3 H2 6687 10.061 3.476 1.456 0.8289 0.6342 -0.3973 11930TIP3 OH2 6688 8.822 3.331 0.177 0.1248 0.3170 -0.5780 11930TIP3 H1 6689 8.867 3.273 0.239 1.0101 1.4526 -0.1334 11930TIP3 H2 6690 8.884 3.402 0.162 -0.3887 0.4696 -2.1748 11931TIP3 OH2 6691 3.825 7.910 3.387 0.4549 -0.2049 -0.4355 11931TIP3 H1 6692 3.918 7.887 3.395 0.0976 -2.1142 -1.1672 11931TIP3 H2 6693 3.782 7.828 3.360 -1.6010 0.3383 0.9032 11932TIP3 OH2 6694 9.897 2.947 6.313 -0.1284 -0.1891 0.6190 11932TIP3 H1 6695 9.877 2.860 6.346 1.2057 -0.6308 0.3074 11932TIP3 H2 6696 9.836 2.960 6.240 -1.4545 -0.1678 1.6864 11933TIP3 OH2 6697 1.241 2.890 3.645 -0.0080 0.2309 0.3043 11933TIP3 H1 6698 1.295 2.933 3.712 0.1036 0.6579 -0.0495 11933TIP3 H2 6699 1.177 2.957 3.620 -1.9433 -0.8626 2.0590 11934TIP3 OH2 6700 6.764 9.649 15.344 -0.0776 0.0761 -0.5601 11934TIP3 H1 6701 6.784 9.565 15.303 1.5227 -0.0916 0.4724 11934TIP3 H2 6702 6.709 9.626 15.419 0.1316 -0.0220 -0.4362 11935TIP3 OH2 6703 9.340 7.568 10.864 0.6884 -0.7391 0.2325 11935TIP3 H1 6704 9.357 7.657 10.894 0.0096 0.0472 -1.5834 11935TIP3 H2 6705 9.423 7.540 10.824 0.7773 -0.7702 0.4370 11936TIP3 OH2 6706 4.702 8.065 15.414 0.2426 -0.2701 -0.4698 11936TIP3 H1 6707 4.780 8.120 15.405 -0.1184 0.2917 -0.2316 11936TIP3 H2 6708 4.710 8.000 15.344 0.0060 0.8910 -1.6101 11937TIP3 OH2 6709 4.726 11.540 5.313 0.2224 -0.7519 -0.1116 11937TIP3 H1 6710 4.676 11.458 5.314 0.1165 -0.7179 -1.4088 11937TIP3 H2 6711 4.690 11.590 5.240 1.0034 0.0041 -0.0016 11938TIP3 OH2 6712 2.822 10.750 1.168 0.2190 0.8144 0.0616 11938TIP3 H1 6713 2.789 10.689 1.234 1.2449 -0.4290 -0.5141 11938TIP3 H2 6714 2.836 10.832 1.216 3.0307 -0.6276 2.0242 11939TIP3 OH2 6715 3.180 10.642 15.166 -0.2111 0.3346 -0.2880 11939TIP3 H1 6716 3.112 10.669 15.228 -0.3163 -0.3881 -0.0701 11939TIP3 H2 6717 3.260 10.681 15.200 0.0841 -1.5398 1.4167 11940TIP3 OH2 6718 4.264 8.888 14.852 0.1710 0.1019 0.1852 11940TIP3 H1 6719 4.347 8.881 14.898 -0.5269 -0.1324 1.4434 11940TIP3 H2 6720 4.214 8.812 14.880 -0.1960 -0.1787 -1.1555 11941TIP3 OH2 6721 4.423 0.305 15.164 0.2513 0.4323 -0.6506 11941TIP3 H1 6722 4.373 0.228 15.136 -1.5497 0.8674 1.1437 11941TIP3 H2 6723 4.444 0.350 15.082 -2.3105 0.2024 -1.5201 11942TIP3 OH2 6724 11.241 5.314 11.985 0.1345 0.6530 0.1075 11942TIP3 H1 6725 11.298 5.238 12.003 0.4163 0.0093 -2.9333 11942TIP3 H2 6726 11.171 5.279 11.931 -0.8885 2.2438 0.3382 11943TIP3 OH2 6727 8.722 9.442 12.495 -0.0380 0.4013 -0.2031 11943TIP3 H1 6728 8.685 9.426 12.408 -0.6335 1.2868 -0.1305 11943TIP3 H2 6729 8.653 9.416 12.556 1.5173 -3.3026 0.1807 11944TIP3 OH2 6730 0.098 10.543 3.185 0.7248 -0.5429 0.0696 11944TIP3 H1 6731 0.133 10.627 3.215 0.6774 -0.4443 -0.1478 11944TIP3 H2 6732 0.009 10.541 3.221 0.2187 0.1359 -1.0808 11945TIP3 OH2 6733 1.529 0.656 9.960 -0.4171 -0.5360 -0.6154 11945TIP3 H1 6734 1.623 0.663 9.973 -0.5275 -1.5030 0.9648 11945TIP3 H2 6735 1.518 0.638 9.867 1.0938 -2.4005 -0.4655 11946TIP3 OH2 6736 11.569 12.121 14.418 0.6912 0.7987 0.3907 11946TIP3 H1 6737 11.656 0.015 14.454 0.4395 0.6874 1.0774 11946TIP3 H2 6738 11.521 12.081 14.491 -0.2561 1.8232 0.3497 11947TIP3 OH2 6739 10.503 8.827 5.456 -0.3737 0.2670 0.2087 11947TIP3 H1 6740 10.464 8.831 5.543 -0.0263 -1.2771 0.4596 11947TIP3 H2 6741 10.442 8.878 5.401 0.0104 2.2672 1.5068 11948TIP3 OH2 6742 9.647 9.529 4.259 -0.0859 0.0624 0.0293 11948TIP3 H1 6743 9.620 9.523 4.167 0.1067 -2.7076 0.0539 11948TIP3 H2 6744 9.671 9.439 4.283 -0.1055 0.6913 2.8032 11949TIP3 OH2 6745 8.364 4.905 5.448 -0.1834 -0.2116 0.3518 11949TIP3 H1 6746 8.276 4.940 5.465 0.1164 -0.2155 2.1003 11949TIP3 H2 6747 8.348 4.820 5.407 -0.9622 0.3071 -0.4598 11950TIP3 OH2 6748 0.509 1.795 13.293 0.2541 0.9013 -0.2661 11950TIP3 H1 6749 0.508 1.889 13.313 -1.5956 0.7276 0.8102 11950TIP3 H2 6750 0.505 1.753 13.379 1.1638 -0.1870 -0.7289 11951TIP3 OH2 6751 2.346 8.494 5.403 -0.2117 -0.8984 0.0050 11951TIP3 H1 6752 2.418 8.523 5.459 -0.3015 0.2870 -0.4718 11951TIP3 H2 6753 2.364 8.401 5.387 1.4368 -0.5338 -0.4448 11952TIP3 OH2 6754 8.642 1.379 11.214 -0.4613 0.7508 -0.5140 11952TIP3 H1 6755 8.654 1.284 11.221 -1.2581 0.6840 -0.0176 11952TIP3 H2 6756 8.554 1.389 11.178 -1.3067 1.3320 1.5971 11953TIP3 OH2 6757 4.858 2.888 1.311 0.5735 0.1269 0.5780 11953TIP3 H1 6758 4.861 2.941 1.390 -2.2876 0.9636 0.2174 11953TIP3 H2 6759 4.765 2.871 1.296 1.0364 -0.3480 -2.3793 11954TIP3 OH2 6760 6.081 3.357 4.342 0.3852 -0.1575 -0.2432 11954TIP3 H1 6761 6.024 3.341 4.417 0.6565 -2.3106 -0.4438 11954TIP3 H2 6762 6.169 3.342 4.375 0.7373 1.5716 -0.3397 11955TIP3 OH2 6763 2.028 1.640 12.508 0.0464 0.0318 0.1434 11955TIP3 H1 6764 2.050 1.653 12.600 -1.1497 -0.1826 0.4872 11955TIP3 H2 6765 2.112 1.631 12.463 0.6266 -0.9444 1.3830 11956TIP3 OH2 6766 4.790 0.238 5.389 0.1935 -0.1147 -0.6293 11956TIP3 H1 6767 4.783 0.288 5.308 -0.0802 1.8162 0.5067 11956TIP3 H2 6768 4.883 0.238 5.410 0.3202 -0.9967 -1.1380 11957TIP3 OH2 6769 10.691 5.238 4.601 -0.5068 0.2021 0.1107 11957TIP3 H1 6770 10.742 5.303 4.552 -1.5297 0.3216 -0.8562 11957TIP3 H2 6771 10.640 5.193 4.533 -2.0683 0.4537 1.0728 11958TIP3 OH2 6772 10.695 6.778 3.881 0.6113 0.6369 0.7320 11958TIP3 H1 6773 10.648 6.769 3.799 0.0840 1.4900 0.9246 11958TIP3 H2 6774 10.779 6.735 3.866 1.1107 2.0119 -0.7519 11959TIP3 OH2 6775 10.387 2.899 11.300 -0.1428 -0.2706 -0.6624 11959TIP3 H1 6776 10.388 2.936 11.212 -1.3022 -0.5592 -0.8090 11959TIP3 H2 6777 10.308 2.846 11.303 -0.8592 0.8058 0.9872 11960TIP3 OH2 6778 9.852 11.600 4.105 0.0976 -0.4049 0.2225 11960TIP3 H1 6779 9.808 11.672 4.149 0.2511 -0.8252 1.1003 11960TIP3 H2 6780 9.937 11.635 4.079 -0.0169 -0.1346 0.2118 11961TIP3 OH2 6781 6.916 2.064 3.468 -0.1750 0.8334 -0.1538 11961TIP3 H1 6782 6.906 1.972 3.489 -1.6348 1.1611 0.7072 11961TIP3 H2 6783 6.904 2.110 3.551 -1.5610 1.8928 -0.8761 11962TIP3 OH2 6784 7.808 3.653 14.373 -0.5220 0.2957 -0.0104 11962TIP3 H1 6785 7.722 3.691 14.355 -1.2114 -0.5824 1.2470 11962TIP3 H2 6786 7.804 3.629 14.466 0.7499 -0.6190 -0.1667 11963TIP3 OH2 6787 2.787 10.317 11.852 -0.9077 0.2720 0.2121 11963TIP3 H1 6788 2.693 10.299 11.854 -0.5582 -1.7546 0.6563 11963TIP3 H2 6789 2.823 10.245 11.801 0.4813 0.7188 0.5367 11964TIP3 OH2 6790 5.306 2.439 4.086 0.3803 0.5192 0.0266 11964TIP3 H1 6791 5.375 2.430 4.152 0.0450 1.1738 0.4693 11964TIP3 H2 6792 5.325 2.369 4.023 1.8222 1.0689 -0.2030 11965TIP3 OH2 6793 8.957 10.902 9.785 -0.4229 -0.5790 0.2848 11965TIP3 H1 6794 8.960 10.991 9.750 -1.7441 -0.2871 0.8325 11965TIP3 H2 6795 8.871 10.870 9.758 -0.7680 -0.9580 1.7812 11966TIP3 OH2 6796 6.599 4.767 11.736 0.0547 -0.0076 0.3247 11966TIP3 H1 6797 6.629 4.797 11.650 -0.8671 -1.3666 -0.4969 11966TIP3 H2 6798 6.680 4.760 11.788 1.0476 -2.0045 -1.3373 11967TIP3 OH2 6799 0.255 2.639 15.143 0.4696 0.0810 0.1190 11967TIP3 H1 6800 0.280 2.644 15.236 0.8076 -0.7533 0.0860 11967TIP3 H2 6801 0.329 2.594 15.101 -0.5089 -1.2865 -0.2076 11968TIP3 OH2 6802 4.191 5.669 12.177 -0.1141 -0.5517 -0.0619 11968TIP3 H1 6803 4.130 5.724 12.128 1.0876 -0.0400 -1.0378 11968TIP3 H2 6804 4.256 5.730 12.211 0.0892 -1.1367 0.6279 11969TIP3 OH2 6805 6.700 4.146 13.157 0.9849 0.4595 -0.2855 11969TIP3 H1 6806 6.663 4.060 13.175 1.2619 0.3756 -0.1173 11969TIP3 H2 6807 6.663 4.203 13.224 0.5031 0.5542 -0.6250 11970TIP3 OH2 6808 10.705 1.934 0.771 0.5297 -0.8844 -0.0080 11970TIP3 H1 6809 10.695 1.916 0.677 -1.6892 1.8255 -0.4325 11970TIP3 H2 6810 10.785 1.986 0.776 -0.9986 1.7649 -1.0137 11971TIP3 OH2 6811 0.396 2.499 13.301 -0.1344 -0.2393 -0.2823 11971TIP3 H1 6812 0.404 2.445 13.380 -0.0374 -0.1664 -0.2430 11971TIP3 H2 6813 0.426 2.442 13.230 0.2040 -0.1564 -0.2081 11972TIP3 OH2 6814 2.113 0.496 5.446 -0.3562 -0.0114 0.5710 11972TIP3 H1 6815 2.187 0.495 5.385 -0.9064 1.4058 -0.1597 11972TIP3 H2 6816 2.149 0.463 5.528 -0.0880 -4.3716 -0.9937 11973TIP3 OH2 6817 5.211 9.706 14.634 -0.2213 -0.0731 0.0332 11973TIP3 H1 6818 5.141 9.641 14.627 -1.2681 0.3520 4.0222 11973TIP3 H2 6819 5.178 9.770 14.697 2.7538 1.6174 0.0774 11974TIP3 OH2 6820 10.370 8.124 13.580 0.4424 0.3100 0.1589 11974TIP3 H1 6821 10.314 8.101 13.655 0.2737 0.2447 0.0154 11974TIP3 H2 6822 10.415 8.204 13.607 0.9887 -0.1517 0.6469 11975TIP3 OH2 6823 10.083 4.299 4.590 0.2436 0.6728 0.0304 11975TIP3 H1 6824 10.063 4.205 4.597 1.2117 0.3344 -1.3752 11975TIP3 H2 6825 10.162 4.303 4.536 0.2197 2.3105 0.0691 11976TIP3 OH2 6826 5.082 0.684 14.507 0.0730 0.3234 -0.2426 11976TIP3 H1 6827 4.986 0.681 14.500 0.1895 -1.0973 -2.2511 11976TIP3 H2 6828 5.102 0.776 14.523 -1.6537 0.4821 1.3677 11977TIP3 OH2 6829 0.611 10.802 1.438 0.5042 -0.1334 0.2468 11977TIP3 H1 6830 0.566 10.885 1.450 0.6500 -0.1416 0.8897 11977TIP3 H2 6831 0.654 10.809 1.353 -1.3007 -0.3967 -0.7363 11978TIP3 OH2 6832 12.102 5.314 0.173 0.0368 -0.1723 -0.1859 11978TIP3 H1 6833 12.081 5.316 0.266 0.9105 0.9316 0.0195 11978TIP3 H2 6834 0.068 5.347 0.168 0.1800 -0.6717 -1.3787 11979TIP3 OH2 6835 8.907 9.201 13.665 -0.3985 0.1447 -0.1631 11979TIP3 H1 6836 8.839 9.153 13.712 -1.5911 0.2094 -1.7449 11979TIP3 H2 6837 8.868 9.223 13.581 1.1701 1.2680 -0.6577 11980TIP3 OH2 6838 3.204 2.257 11.013 -0.0191 0.1207 -0.6678 11980TIP3 H1 6839 3.182 2.192 11.079 0.2719 0.0056 -0.6818 11980TIP3 H2 6840 3.277 2.219 10.964 0.8332 0.8807 -0.0236 11981TIP3 OH2 6841 5.624 11.012 1.513 0.6232 -0.0444 -0.2700 11981TIP3 H1 6842 5.665 11.056 1.438 -2.7878 1.7175 -1.3066 11981TIP3 H2 6843 5.594 10.928 1.477 -0.2870 0.4490 -0.6888 11982TIP3 OH2 6844 4.051 5.640 1.092 0.1523 0.1154 0.4976 11982TIP3 H1 6845 4.116 5.667 1.027 -0.3594 -1.2234 -0.6205 11982TIP3 H2 6846 4.041 5.546 1.079 -2.4559 0.3650 0.1756 11983TIP3 OH2 6847 8.521 1.928 8.905 0.0827 -0.0654 -0.3041 11983TIP3 H1 6848 8.601 1.898 8.863 -0.9411 -2.9240 -0.4076 11983TIP3 H2 6849 8.454 1.924 8.836 -1.1494 -2.6614 0.9343 11984TIP3 OH2 6850 6.266 10.724 10.580 -0.3390 -0.4501 -0.3050 11984TIP3 H1 6851 6.335 10.780 10.616 -0.5658 0.2485 -0.9167 11984TIP3 H2 6852 6.185 10.774 10.594 -0.5754 -0.7343 -0.6321 11985TIP3 OH2 6853 11.434 11.137 3.200 0.4797 0.5077 -0.3878 11985TIP3 H1 6854 11.339 11.150 3.194 0.4844 -0.0171 -2.1037 11985TIP3 H2 6855 11.470 11.225 3.199 0.0969 0.6866 -2.3773 11986TIP3 OH2 6856 0.367 3.995 12.627 -0.2262 -0.2246 -0.1679 11986TIP3 H1 6857 0.298 4.034 12.573 -0.3969 -0.2757 0.0118 11986TIP3 H2 6858 0.449 4.027 12.589 -0.3057 -1.0180 -1.0463 11987TIP3 OH2 6859 9.825 10.587 0.405 0.5111 0.0859 0.4571 11987TIP3 H1 6860 9.844 10.680 0.388 1.3238 -0.0368 0.6266 11987TIP3 H2 6861 9.732 10.585 0.426 0.4265 0.8288 0.1867 11988TIP3 OH2 6862 1.820 3.178 0.924 -0.3169 0.1234 0.0288 11988TIP3 H1 6863 1.728 3.152 0.923 0.1156 -1.5165 0.7275 11988TIP3 H2 6864 1.824 3.251 0.862 -2.0715 0.2133 -0.0422 11989TIP3 OH2 6865 1.854 11.133 4.994 -0.1340 0.1670 -0.0582 11989TIP3 H1 6866 1.808 11.192 4.934 0.3467 1.5822 0.9016 11989TIP3 H2 6867 1.881 11.059 4.940 -0.4442 1.0027 -1.3922 11990TIP3 OH2 6868 4.278 2.465 4.103 -0.0946 0.0703 0.1977 11990TIP3 H1 6869 4.306 2.374 4.098 -0.4514 -0.0240 -0.1785 11990TIP3 H2 6870 4.187 2.461 4.132 0.8390 0.4667 3.6263 11991TIP3 OH2 6871 0.148 7.643 4.682 -0.5721 0.6113 0.0337 11991TIP3 H1 6872 0.235 7.650 4.644 -0.3967 -0.9800 0.0750 11991TIP3 H2 6873 0.162 7.660 4.776 0.4904 -3.4559 0.8096 11992TIP3 OH2 6874 4.337 8.841 12.378 -0.2396 -0.2445 0.6519 11992TIP3 H1 6875 4.383 8.818 12.297 0.9154 -1.2703 1.5660 11992TIP3 H2 6876 4.406 8.866 12.438 -1.1332 1.0727 1.1728 11993TIP3 OH2 6877 10.050 8.994 14.434 -0.1554 -0.8176 -0.4237 11993TIP3 H1 6878 10.093 9.056 14.493 -0.5543 -0.7801 -0.1691 11993TIP3 H2 6879 10.117 8.972 14.369 0.0255 -0.2178 -0.4465 11994TIP3 OH2 6880 0.373 3.268 10.041 0.0593 -0.2600 0.3507 11994TIP3 H1 6881 0.388 3.173 10.039 2.6966 0.0935 -0.8257 11994TIP3 H2 6882 0.328 3.287 9.959 1.0613 -0.3139 -0.2237 11995TIP3 OH2 6883 2.598 10.740 1.821 0.0635 -0.4196 0.9246 11995TIP3 H1 6884 2.677 10.735 1.766 -1.4059 -2.1252 -1.2100 11995TIP3 H2 6885 2.562 10.827 1.804 -0.9221 -1.2530 -1.8327 11996TIP3 OH2 6886 8.828 11.022 5.653 0.7228 -0.2024 -0.4130 11996TIP3 H1 6887 8.872 10.955 5.600 0.2910 -1.2385 0.5055 11996TIP3 H2 6888 8.739 11.025 5.619 0.8652 0.2794 -0.7701 11997TIP3 OH2 6889 8.898 1.616 12.572 0.0047 0.4703 0.0813 11997TIP3 H1 6890 8.902 1.688 12.509 0.5451 0.5089 0.1533 11997TIP3 H2 6891 8.906 1.537 12.519 -0.6584 0.4583 -0.0042 11998TIP3 OH2 6892 2.100 1.840 4.211 -0.6456 -0.0060 0.0228 11998TIP3 H1 6893 2.175 1.782 4.224 0.0054 0.8179 0.0050 11998TIP3 H2 6894 2.054 1.838 4.295 -0.4009 -0.2225 0.1554 11999TIP3 OH2 6895 1.340 4.951 3.791 -0.6697 -0.4999 -0.0141 11999TIP3 H1 6896 1.385 4.946 3.707 -0.4128 1.0274 -0.0004 11999TIP3 H2 6897 1.336 4.861 3.822 -1.6074 -1.2242 -2.0814 12000TIP3 OH2 6898 5.594 2.394 2.653 -0.6596 0.2760 -0.2472 12000TIP3 H1 6899 5.608 2.446 2.732 0.2554 -1.2035 0.6033 12000TIP3 H2 6900 5.573 2.307 2.685 -0.0980 -0.3986 -1.6303 12001TIP3 OH2 6901 6.389 2.334 9.720 -0.1770 -0.2914 -0.0045 12001TIP3 H1 6902 6.481 2.356 9.737 -0.0845 -1.0856 0.5987 12001TIP3 H2 6903 6.342 2.415 9.736 0.4277 0.1521 -0.4151 12002TIP3 OH2 6904 11.557 1.883 12.656 0.6628 0.8045 -0.2317 12002TIP3 H1 6905 11.588 1.792 12.664 0.8252 0.6985 -1.8586 12002TIP3 H2 6906 11.527 1.891 12.566 0.3897 2.3090 -0.0360 12003TIP3 OH2 6907 3.469 9.258 5.727 0.4522 -0.1899 -0.0750 12003TIP3 H1 6908 3.500 9.244 5.816 1.0183 -3.1679 -0.6150 12003TIP3 H2 6909 3.380 9.224 5.726 0.3725 0.0199 -0.6053 12004TIP3 OH2 6910 11.018 2.355 14.369 -0.1096 -0.1206 -0.3427 12004TIP3 H1 6911 11.066 2.395 14.297 0.4928 -2.1369 -1.1225 12004TIP3 H2 6912 10.931 2.395 14.365 0.3833 0.9023 -1.2099 12005TIP3 OH2 6913 11.314 0.930 4.099 -0.4200 -0.2896 -0.4791 12005TIP3 H1 6914 11.386 0.988 4.122 -0.7969 -0.3736 1.0488 12005TIP3 H2 6915 11.247 0.988 4.063 0.0701 -0.0941 -1.0842 12006TIP3 OH2 6916 11.430 1.223 12.299 -0.1512 0.2236 -0.8974 12006TIP3 H1 6917 11.389 1.278 12.233 -0.7160 -1.4201 -1.9785 12006TIP3 H2 6918 11.455 1.143 12.252 0.1786 -0.6585 0.6961 12007TIP3 OH2 6919 7.129 2.487 0.563 0.0402 -0.0204 0.3713 12007TIP3 H1 6920 7.060 2.470 0.628 -0.4706 -1.3815 -0.4998 12007TIP3 H2 6921 7.210 2.460 0.606 -0.3242 -1.1494 0.3705 12008TIP3 OH2 6922 7.625 1.629 2.699 0.2131 -0.0007 -0.4854 12008TIP3 H1 6923 7.599 1.538 2.682 -2.3015 0.6471 -0.5380 12008TIP3 H2 6924 7.543 1.673 2.721 1.6269 1.8649 1.4198 12009TIP3 OH2 6925 3.892 4.890 14.365 0.1893 -0.0107 0.0372 12009TIP3 H1 6926 3.928 4.978 14.373 -1.7592 0.7787 0.7156 12009TIP3 H2 6927 3.874 4.880 14.271 1.3784 -0.1319 -0.1973 12010TIP3 OH2 6928 0.040 11.903 12.875 -0.3490 0.1642 -0.2901 12010TIP3 H1 6929 12.069 11.893 12.864 -0.7742 3.0899 -0.2524 12010TIP3 H2 6930 0.068 11.950 12.796 1.0803 -0.6202 -0.2755 12011TIP3 OH2 6931 0.076 4.843 14.206 0.5989 0.0547 -0.5687 12011TIP3 H1 6932 0.170 4.837 14.224 0.4673 0.0849 0.1440 12011TIP3 H2 6933 0.034 4.796 14.278 0.0251 0.8292 -0.3841 12012TIP3 OH2 6934 7.450 5.081 12.514 0.2498 0.6894 0.3334 12012TIP3 H1 6935 7.529 5.132 12.498 -0.1611 1.6022 1.1296 12012TIP3 H2 6936 7.481 4.997 12.547 0.8877 0.9894 0.5034 12013TIP3 OH2 6937 5.026 6.784 4.118 0.2355 -0.5015 0.0342 12013TIP3 H1 6938 5.066 6.731 4.187 -0.0999 0.9700 1.4128 12013TIP3 H2 6939 4.942 6.811 4.154 0.2059 0.6072 -0.8070 12014TIP3 OH2 6940 5.603 9.614 11.288 -0.1674 0.6732 -0.8532 12014TIP3 H1 6941 5.607 9.696 11.336 -0.9980 -0.1838 0.7451 12014TIP3 H2 6942 5.541 9.560 11.336 -0.8121 -0.3649 -2.7298 12015TIP3 OH2 6943 0.298 9.639 4.906 0.0966 -0.0015 -0.9327 12015TIP3 H1 6944 0.360 9.705 4.938 0.4621 -0.9689 0.4378 12015TIP3 H2 6945 0.317 9.633 4.812 1.7319 0.0918 -0.6353 12016TIP3 OH2 6946 6.765 10.477 1.237 -0.6064 -0.5069 -0.0210 12016TIP3 H1 6947 6.795 10.561 1.273 -3.7745 1.6955 -1.9101 12016TIP3 H2 6948 6.832 10.454 1.173 1.1854 -0.4173 1.7097 12017TIP3 OH2 6949 6.251 5.219 12.415 0.0059 -0.0790 0.2371 12017TIP3 H1 6950 6.161 5.189 12.404 -0.2969 0.7255 0.4204 12017TIP3 H2 6951 6.268 5.213 12.509 0.9071 -2.2901 -0.0209 12018TIP3 OH2 6952 9.302 4.190 13.580 -0.0534 0.4377 -0.0779 12018TIP3 H1 6953 9.330 4.237 13.658 0.5296 0.2237 -0.1476 12018TIP3 H2 6954 9.234 4.131 13.610 0.1840 0.3403 0.2740 12019TIP3 OH2 6955 0.326 11.892 1.775 -0.1257 0.1580 0.4119 12019TIP3 H1 6956 0.288 11.903 1.688 -0.9735 -1.5339 0.5087 12019TIP3 H2 6957 0.405 11.840 1.760 -0.9797 -1.2975 0.7258 12020TIP3 OH2 6958 4.572 7.602 12.988 0.4260 -0.0369 0.4001 12020TIP3 H1 6959 4.653 7.644 13.015 -0.0813 0.7111 0.8005 12020TIP3 H2 6960 4.578 7.513 13.022 1.3151 -0.1684 -0.0590 12021TIP3 OH2 6961 6.090 6.639 13.306 -0.2058 0.3071 -0.1817 12021TIP3 H1 6962 6.064 6.585 13.232 0.1380 -0.9823 0.6016 12021TIP3 H2 6963 6.100 6.577 13.379 1.0748 1.2945 0.5305 12022TIP3 OH2 6964 8.343 2.975 2.336 -0.2026 -0.2940 -0.3301 12022TIP3 H1 6965 8.404 3.033 2.290 1.9999 -0.6393 1.9322 12022TIP3 H2 6966 8.363 2.888 2.302 -0.2933 -0.2685 -0.4504 12023TIP3 OH2 6967 6.403 6.542 13.550 0.0948 0.4101 0.7298 12023TIP3 H1 6968 6.467 6.575 13.614 1.6567 0.8676 -0.9991 12023TIP3 H2 6969 6.455 6.490 13.489 -1.4374 -0.3937 0.0634 12024TIP3 OH2 6970 10.976 10.411 10.477 0.2863 -0.2404 0.4465 12024TIP3 H1 6971 10.901 10.464 10.451 -0.8231 -0.8452 2.1853 12024TIP3 H2 6972 10.953 10.322 10.450 0.2852 -0.4438 1.0843 12025TIP3 OH2 6973 8.586 11.168 3.466 -0.2754 0.3318 0.4466 12025TIP3 H1 6974 8.673 11.132 3.450 -0.5933 -0.2085 -0.0732 12025TIP3 H2 6975 8.527 11.113 3.414 -0.9277 0.6837 0.8055 12026TIP3 OH2 6976 7.066 3.060 2.036 0.5116 0.2435 -0.0781 12026TIP3 H1 6977 7.148 3.014 2.053 0.8606 0.8349 -0.1341 12026TIP3 H2 6978 7.025 3.011 1.964 -1.3682 -2.7714 2.7853 12027TIP3 OH2 6979 9.287 0.568 14.782 0.0483 0.3317 0.0888 12027TIP3 H1 6980 9.335 0.648 14.804 1.6256 -0.0091 -1.8546 12027TIP3 H2 6981 9.301 0.556 14.688 -1.9477 -1.0885 -0.0921 12028TIP3 OH2 6982 5.769 0.600 9.989 -0.2348 -1.0286 0.2677 12028TIP3 H1 6983 5.683 0.633 9.965 -0.8310 -1.0843 2.2121 12028TIP3 H2 6984 5.821 0.608 9.908 -1.2955 1.4327 -0.2609 12029TIP3 OH2 6985 2.201 6.712 12.108 0.3095 0.3564 -0.1664 12029TIP3 H1 6986 2.168 6.701 12.197 0.9964 -0.1632 0.0356 12029TIP3 H2 6987 2.168 6.636 12.060 -0.5919 0.9644 -0.5298 12030TIP3 OH2 6988 2.893 0.302 5.072 0.3301 -0.1165 -0.0021 12030TIP3 H1 6989 2.809 0.312 5.118 0.9059 -0.4303 1.1474 12030TIP3 H2 6990 2.958 0.332 5.135 1.2123 -1.3514 -0.2894 12031TIP3 OH2 6991 0.724 6.026 14.247 -0.2281 -0.1858 0.2390 12031TIP3 H1 6992 0.810 5.996 14.276 -0.2781 0.4842 1.1364 12031TIP3 H2 6993 0.662 5.986 14.308 -0.5460 -0.5772 -0.3333 12032TIP3 OH2 6994 1.776 8.220 10.547 0.0374 0.0669 -0.2575 12032TIP3 H1 6995 1.764 8.125 10.547 -2.7395 0.2821 2.0512 12032TIP3 H2 6996 1.732 8.250 10.627 0.1006 3.3970 -1.3098 12033TIP3 OH2 6997 5.541 11.283 15.223 -0.0914 -0.2715 -0.4054 12033TIP3 H1 6998 5.531 11.303 15.130 -1.3127 -0.1634 -0.2746 12033TIP3 H2 6999 5.464 11.229 15.244 -0.4557 0.6563 0.7923 12034TIP3 OH2 7000 0.458 9.762 5.285 0.0953 -0.2677 0.1008 12034TIP3 H1 7001 0.495 9.790 5.369 -1.1320 -0.2492 0.6593 12034TIP3 H2 7002 0.444 9.668 5.296 -1.0185 -0.0881 0.3050 12035TIP3 OH2 7003 0.271 1.714 14.823 -0.9081 0.2716 -0.1587 12035TIP3 H1 7004 0.339 1.652 14.850 0.9778 2.6107 0.7688 12035TIP3 H2 7005 0.248 1.761 14.903 -3.7975 -0.5094 -0.4237 12036TIP3 OH2 7006 7.867 2.948 1.210 0.2606 0.1122 -0.3997 12036TIP3 H1 7007 7.943 2.978 1.159 0.0952 1.6976 0.2290 12036TIP3 H2 7008 7.902 2.879 1.266 1.2134 0.6609 -0.2853 12037TIP3 OH2 7009 6.248 1.671 11.177 0.5865 0.5835 0.1665 12037TIP3 H1 7010 6.339 1.696 11.165 0.3816 1.4845 0.4341 12037TIP3 H2 7011 6.201 1.754 11.185 -0.4298 0.1712 -1.1459 12038TIP3 OH2 7012 10.213 3.895 10.221 -0.5727 -0.0469 -0.4989 12038TIP3 H1 7013 10.214 3.967 10.285 1.5561 -0.1668 -0.3160 12038TIP3 H2 7014 10.229 3.938 10.137 2.1941 -0.3124 -0.2284 12039TIP3 OH2 7015 3.254 5.752 13.796 0.9465 0.6601 0.1786 12039TIP3 H1 7016 3.249 5.792 13.710 -1.5501 1.5102 0.6374 12039TIP3 H2 7017 3.288 5.664 13.780 4.5613 2.0750 -1.1058 12040TIP3 OH2 7018 1.918 1.172 0.811 0.1544 0.2325 0.2954 12040TIP3 H1 7019 1.988 1.155 0.748 1.6142 1.8986 1.3561 12040TIP3 H2 7020 1.960 1.225 0.879 -1.5302 -0.8803 2.3037 12041TIP3 OH2 7021 9.126 3.464 12.123 0.5841 -0.3440 -0.0019 12041TIP3 H1 7022 9.200 3.411 12.155 0.8361 0.1847 0.3054 12041TIP3 H2 7023 9.157 3.502 12.041 0.4699 -0.5184 -0.1276 12042TIP3 OH2 7024 7.887 10.469 12.809 -0.0523 -0.0670 0.6322 12042TIP3 H1 7025 7.810 10.412 12.798 -0.0855 0.0469 0.2531 12042TIP3 H2 7026 7.918 10.484 12.720 -0.0314 0.4982 0.7310 12043TIP3 OH2 7027 2.000 3.448 15.350 0.5752 -0.6330 -0.1660 12043TIP3 H1 7028 2.008 3.525 15.293 0.1607 -1.9039 -2.0168 12043TIP3 H2 7029 2.089 3.412 15.353 0.2895 -1.4993 -1.4219 12044TIP3 OH2 7030 1.257 2.380 6.041 0.2990 0.5134 -1.5746 12044TIP3 H1 7031 1.213 2.460 6.070 0.4144 -0.0617 0.4092 12044TIP3 H2 7032 1.338 2.377 6.093 0.4464 -0.7098 -1.8434 12045TIP3 OH2 7033 8.190 7.760 13.797 -0.3771 0.3631 -0.2267 12045TIP3 H1 7034 8.242 7.804 13.864 1.0769 0.4331 -1.3502 12045TIP3 H2 7035 8.175 7.828 13.731 0.1798 -0.2948 -1.0403 12046TIP3 OH2 7036 10.462 7.465 2.955 -0.2433 0.3131 0.0706 12046TIP3 H1 7037 10.461 7.525 3.030 -0.4244 1.7884 -1.0651 12046TIP3 H2 7038 10.508 7.513 2.886 -0.7990 -0.6784 -1.0308 12047TIP3 OH2 7039 8.523 10.144 9.749 -0.4317 -0.0891 0.5639 12047TIP3 H1 7040 8.592 10.083 9.774 -0.7351 -0.0455 1.5853 12047TIP3 H2 7041 8.539 10.163 9.657 0.8444 -0.1692 0.7493 12048TIP3 OH2 7042 2.221 1.590 3.279 -0.4751 0.6276 -1.0431 12048TIP3 H1 7043 2.236 1.510 3.329 1.0097 -0.3780 -2.9390 12048TIP3 H2 7044 2.134 1.620 3.306 -0.5950 -0.9914 0.5395 12049TIP3 OH2 7045 0.355 10.342 5.381 0.1570 0.3885 0.4170 12049TIP3 H1 7046 0.410 10.399 5.434 0.3728 -0.8074 1.5451 12049TIP3 H2 7047 0.391 10.254 5.395 -0.6391 -0.1331 -0.6378 12050TIP3 OH2 7048 6.664 3.669 1.921 -0.0109 -0.5617 -0.2615 12050TIP3 H1 7049 6.590 3.723 1.949 -0.1951 0.2853 -2.2355 12050TIP3 H2 7050 6.699 3.714 1.844 2.5976 -0.9269 0.6048 12051TIP3 OH2 7051 4.389 0.872 1.920 -0.1146 0.1993 -0.0984 12051TIP3 H1 7052 4.373 0.793 1.972 1.1000 0.8382 1.3093 12051TIP3 H2 7053 4.471 0.907 1.954 0.7809 0.6290 -2.5154 12052TIP3 OH2 7054 2.663 1.260 3.671 0.0696 0.5477 0.2439 12052TIP3 H1 7055 2.632 1.196 3.735 -0.1178 0.5173 0.1238 12052TIP3 H2 7056 2.625 1.232 3.588 0.3873 0.5340 0.1009 12053TIP3 OH2 7057 4.134 5.326 2.666 0.2908 -0.6864 0.3842 12053TIP3 H1 7058 4.140 5.399 2.604 0.6654 0.7391 1.9863 12053TIP3 H2 7059 4.178 5.253 2.623 -0.7943 -0.2162 -1.5969 12054TIP3 OH2 7060 3.953 8.117 12.560 0.1759 0.2213 -0.3070 12054TIP3 H1 7061 3.987 8.083 12.477 -3.1494 -1.3227 -1.1899 12054TIP3 H2 7062 3.943 8.040 12.615 0.3300 0.9531 0.7750 12055TIP3 OH2 7063 2.321 0.423 3.812 -0.4214 0.0639 -0.2290 12055TIP3 H1 7064 2.393 0.419 3.748 0.7777 0.4362 1.0438 12055TIP3 H2 7065 2.331 0.509 3.853 0.5778 -1.1758 2.3606 12056TIP3 OH2 7066 8.549 4.993 14.303 0.0229 -0.3288 0.0168 12056TIP3 H1 7067 8.600 4.998 14.223 -0.0361 -0.5818 -0.0387 12056TIP3 H2 7068 8.500 5.075 14.306 0.1919 -0.2236 -0.0916 12057TIP3 OH2 7069 7.477 9.466 0.893 0.0996 -0.3616 -0.1806 12057TIP3 H1 7070 7.475 9.446 0.799 -0.2618 1.8729 -0.6883 12057TIP3 H2 7071 7.570 9.462 0.916 0.0832 -2.3293 -0.2513 12058TIP3 OH2 7072 4.137 1.070 0.988 0.1461 0.0248 1.1601 12058TIP3 H1 7073 4.119 0.977 1.002 -1.1481 0.2329 0.9786 12058TIP3 H2 7074 4.170 1.101 1.072 2.0103 -0.8880 0.8237 12059TIP3 OH2 7075 10.673 7.611 13.993 -0.2366 0.0586 0.9273 12059TIP3 H1 7076 10.747 7.648 13.945 -0.2625 0.2464 1.0318 12059TIP3 H2 7077 10.672 7.658 14.076 -1.1154 0.8062 0.5089 12060TIP3 OH2 7078 10.716 6.732 10.366 0.2203 -0.1577 -0.6163 12060TIP3 H1 7079 10.780 6.761 10.301 1.3688 -1.6362 -0.2057 12060TIP3 H2 7080 10.763 6.666 10.418 -1.9716 -2.1838 -1.0267 12061TIP3 OH2 7081 4.305 4.604 11.048 -0.1761 -0.7122 0.5567 12061TIP3 H1 7082 4.272 4.670 11.109 -0.6860 -2.1066 1.8630 12061TIP3 H2 7083 4.316 4.651 10.965 -0.4309 1.0097 1.4554 12062TIP3 OH2 7084 4.397 0.208 10.832 -0.1399 -0.7709 -0.1257 12062TIP3 H1 7085 4.456 0.194 10.758 1.7343 -0.6660 1.2717 12062TIP3 H2 7086 4.438 0.278 10.882 -1.2963 -0.9162 1.0624 12063TIP3 OH2 7087 2.456 11.010 4.375 0.0898 0.3049 -0.0717 12063TIP3 H1 7088 2.498 11.057 4.303 1.3936 -0.2348 0.3025 12063TIP3 H2 7089 2.479 11.060 4.454 -0.9901 0.6690 0.0332 12064TIP3 OH2 7090 5.685 2.631 11.758 -0.1524 -1.4655 -0.2311 12064TIP3 H1 7091 5.776 2.601 11.757 0.3925 0.0153 0.7744 12064TIP3 H2 7092 5.640 2.570 11.817 0.9169 -0.4102 1.7686 12065TIP3 OH2 7093 11.861 5.185 0.159 -0.1724 0.6425 -0.4050 12065TIP3 H1 7094 11.950 5.219 0.149 0.9545 -1.4049 1.7623 12065TIP3 H2 7095 11.868 5.092 0.139 -1.3498 0.0242 1.7731 12066TIP3 OH2 7096 3.622 3.584 3.513 -0.1331 0.0064 -0.4823 12066TIP3 H1 7097 3.634 3.624 3.426 -1.3146 -0.2903 -0.7946 12066TIP3 H2 7098 3.537 3.541 3.508 0.4088 -1.2163 0.3676 12067TIP3 OH2 7099 1.083 3.241 13.235 0.0240 -0.5671 0.0109 12067TIP3 H1 7100 1.118 3.327 13.257 1.0188 -0.6405 -1.1341 12067TIP3 H2 7101 1.042 3.253 13.149 -0.9083 -0.9727 0.3857 12068TIP3 OH2 7102 2.009 9.401 14.707 0.9318 -0.4661 -0.2469 12068TIP3 H1 7103 2.087 9.369 14.751 0.7444 -0.6943 -0.0760 12068TIP3 H2 7104 2.020 9.496 14.703 1.4576 -0.5361 -0.6872 12069TIP3 OH2 7105 11.229 5.094 14.894 0.3799 -0.4787 0.0585 12069TIP3 H1 7106 11.182 5.074 14.974 -1.2184 -0.6063 -0.8721 12069TIP3 H2 7107 11.245 5.009 14.854 3.4289 -0.6593 1.3778 12070TIP3 OH2 7108 10.273 2.928 0.640 0.1253 -0.3993 -0.2096 12070TIP3 H1 7109 10.356 2.968 0.667 -0.1822 -0.0762 0.2632 12070TIP3 H2 7110 10.209 2.959 0.704 -0.1646 -1.4767 0.0489 12071TIP3 OH2 7111 0.356 9.508 10.981 -0.0799 0.5234 -0.5091 12071TIP3 H1 7112 0.375 9.416 10.963 1.6201 0.7472 -0.0673 12071TIP3 H2 7113 0.268 9.522 10.946 -1.4956 -1.9163 1.6994 12072TIP3 OH2 7114 9.097 10.495 2.055 -0.2220 -0.1856 0.4437 12072TIP3 H1 7115 9.007 10.530 2.052 -0.3607 -0.4964 0.8079 12072TIP3 H2 7116 9.135 10.518 1.970 -0.2172 1.0787 0.7698 12073TIP3 OH2 7117 5.069 4.502 0.146 -0.5806 0.4569 -0.1136 12073TIP3 H1 7118 5.115 4.584 0.126 -0.0306 0.0951 -0.3765 12073TIP3 H2 7119 5.140 4.440 0.165 -0.7353 -0.8574 -3.2378 12074TIP3 OH2 7120 4.259 8.738 13.040 -0.6983 -0.2018 0.2162 12074TIP3 H1 7121 4.210 8.768 13.117 -0.2615 -1.4840 1.0281 12074TIP3 H2 7122 4.347 8.723 13.072 -0.0893 0.8046 -0.9288 12075TIP3 OH2 7123 6.713 4.846 1.769 0.6580 -0.1751 0.9852 12075TIP3 H1 7124 6.762 4.926 1.788 -0.5695 0.2688 2.5412 12075TIP3 H2 7125 6.687 4.854 1.677 0.8968 1.0341 1.0089 12076TIP3 OH2 7126 6.440 3.380 9.649 -0.0453 0.6916 -0.1642 12076TIP3 H1 7127 6.353 3.353 9.621 0.0830 1.3094 -1.2196 12076TIP3 H2 7128 6.449 3.347 9.738 -0.4471 -1.4160 -0.8654 12077TIP3 OH2 7129 6.762 9.095 4.971 0.1436 -0.1159 0.1225 12077TIP3 H1 7130 6.850 9.132 4.981 -1.1623 3.0964 0.8982 12077TIP3 H2 7131 6.728 9.135 4.891 -1.0131 -0.3562 0.4700 12078TIP3 OH2 7132 2.577 2.587 14.997 -0.5513 -0.0761 -0.5130 12078TIP3 H1 7133 2.612 2.582 14.908 0.3612 -1.1575 -0.1100 12078TIP3 H2 7134 2.488 2.553 14.990 -0.6780 0.3619 -1.0977 12079TIP3 OH2 7135 8.584 9.373 12.267 0.4424 0.2421 0.1549 12079TIP3 H1 7136 8.624 9.293 12.233 0.1227 -0.2298 0.8486 12079TIP3 H2 7137 8.545 9.415 12.190 0.8773 -0.1119 -0.2664 12080TIP3 OH2 7138 2.241 1.870 15.183 -0.2468 -0.2415 0.2319 12080TIP3 H1 7139 2.242 1.897 15.275 0.5156 -0.1050 0.1846 12080TIP3 H2 7140 2.204 1.781 15.185 2.2169 -1.3439 0.9892 12081TIP3 OH2 7141 2.756 1.305 2.715 -0.1108 0.3091 -0.2454 12081TIP3 H1 7142 2.786 1.277 2.802 0.6899 -1.5733 -1.0604 12081TIP3 H2 7143 2.810 1.381 2.694 0.7688 -0.1457 0.2963 12082TIP3 OH2 7144 0.714 9.195 0.373 0.2682 -0.2054 0.3667 12082TIP3 H1 7145 0.757 9.267 0.327 0.0729 0.2883 0.9365 12082TIP3 H2 7146 0.689 9.233 0.457 0.5429 -1.0649 0.8444 12083TIP3 OH2 7147 1.169 10.986 11.788 -0.9273 0.1170 0.1849 12083TIP3 H1 7148 1.090 11.016 11.834 -1.3218 1.7642 -1.4395 12083TIP3 H2 7149 1.136 10.951 11.705 -0.0903 -0.9899 0.3100 12084TIP3 OH2 7150 2.514 4.586 14.038 0.4430 -0.0783 0.3632 12084TIP3 H1 7151 2.420 4.602 14.035 0.4190 -0.2420 -3.0321 12084TIP3 H2 7152 2.524 4.497 14.004 1.7773 -0.6671 2.1546 12085TIP3 OH2 7153 3.685 9.594 14.526 -0.2040 -0.6371 0.1690 12085TIP3 H1 7154 3.695 9.549 14.442 0.9970 0.4511 -0.3085 12085TIP3 H2 7155 3.723 9.681 14.511 -1.7770 0.2942 1.2713 12086TIP3 OH2 7156 2.031 8.511 15.170 0.0148 0.3200 0.0229 12086TIP3 H1 7157 2.026 8.606 15.176 0.6056 0.2628 1.7078 12086TIP3 H2 7158 1.955 8.480 15.219 0.1111 -0.0948 -0.0858 12087TIP3 OH2 7159 1.161 4.490 12.571 -0.6233 0.7124 -0.3248 12087TIP3 H1 7160 1.150 4.584 12.563 0.0665 0.7472 -0.9534 12087TIP3 H2 7161 1.229 4.479 12.638 0.0813 0.7057 -1.0272 12088TIP3 OH2 7162 2.380 10.156 1.577 0.0041 -0.0327 0.1112 12088TIP3 H1 7163 2.326 10.197 1.510 0.0684 -0.8425 -0.4381 12088TIP3 H2 7164 2.407 10.229 1.633 -2.6210 0.2829 1.1352 12089TIP3 OH2 7165 6.716 2.331 1.339 0.0365 0.1279 0.0385 12089TIP3 H1 7166 6.794 2.372 1.376 0.7513 -0.5984 -0.6199 12089TIP3 H2 7167 6.712 2.245 1.381 -0.1445 -0.0146 -0.2656 12090TIP3 OH2 7168 2.035 0.531 14.465 -0.0356 -0.4683 0.9446 12090TIP3 H1 7169 2.002 0.593 14.529 -0.1353 -0.2797 0.7098 12090TIP3 H2 7170 2.067 0.585 14.393 -0.7483 -0.7093 0.4361 12091TIP3 OH2 7171 2.566 11.598 0.367 -0.2770 -0.6218 0.3124 12091TIP3 H1 7172 2.501 11.575 0.300 1.0747 -0.1807 -1.2014 12091TIP3 H2 7173 2.532 11.678 0.406 0.4827 0.9843 -2.1364 12092TIP3 OH2 7174 11.739 8.201 13.333 0.1143 0.0760 0.2372 12092TIP3 H1 7175 11.680 8.208 13.258 -0.7902 -0.0417 0.9078 12092TIP3 H2 7176 11.823 8.233 13.301 -0.0003 -0.8653 -1.0827 12093TIP3 OH2 7177 0.289 9.410 4.446 0.3086 -0.3424 0.2488 12093TIP3 H1 7178 0.232 9.371 4.379 0.1535 -0.7475 0.6047 12093TIP3 H2 7179 0.229 9.432 4.518 0.4420 0.2799 0.1724 12094TIP3 OH2 7180 10.593 10.380 3.272 0.5321 0.8138 0.2585 12094TIP3 H1 7181 10.590 10.450 3.207 -0.9032 1.2983 0.7979 12094TIP3 H2 7182 10.679 10.340 3.261 -0.2152 -0.2267 -3.0780 12095TIP3 OH2 7183 8.748 1.598 14.041 0.0941 -0.6041 0.5458 12095TIP3 H1 7184 8.653 1.598 14.028 -0.4941 -0.3792 3.8698 12095TIP3 H2 7185 8.772 1.691 14.042 0.1857 -0.6291 0.6890 12096TIP3 OH2 7186 1.156 1.994 9.872 0.2991 -0.3959 -1.0154 12096TIP3 H1 7187 1.225 2.021 9.813 1.3429 -0.6256 0.0635 12096TIP3 H2 7188 1.095 2.068 9.873 0.7143 -0.0333 -1.6815 12097TIP3 OH2 7189 9.866 1.587 5.243 -0.0644 0.4367 -0.4110 12097TIP3 H1 7190 9.813 1.510 5.225 0.5036 -0.9683 3.1617 12097TIP3 H2 7191 9.956 1.558 5.229 0.1147 0.6935 0.1861 12098TIP3 OH2 7192 2.720 4.043 0.193 -0.2217 -0.2461 0.3984 12098TIP3 H1 7193 2.648 4.066 0.136 -1.1339 1.0267 1.9733 12098TIP3 H2 7194 2.794 4.027 0.134 -1.5229 -0.6554 -1.1904 12099TIP3 OH2 7195 10.308 10.607 13.502 0.4632 0.5126 -0.2653 12099TIP3 H1 7196 10.283 10.515 13.507 -0.4118 0.7838 1.1946 12099TIP3 H2 7197 10.350 10.625 13.586 -1.3972 1.9643 0.4328 12100TIP3 OH2 7198 4.845 5.812 1.067 0.5636 -0.2907 0.3233 12100TIP3 H1 7199 4.793 5.732 1.073 -1.3383 0.9137 1.1621 12100TIP3 H2 7200 4.826 5.859 1.149 0.9184 1.3867 -0.5032 12101TIP3 OH2 7201 4.810 9.456 5.814 -0.1504 -0.4166 -0.2844 12101TIP3 H1 7202 4.811 9.545 5.777 -1.5435 0.1940 1.0290 12101TIP3 H2 7203 4.888 9.453 5.869 0.2476 -0.2398 -0.8249 12102TIP3 OH2 7204 7.875 6.586 11.592 -0.0103 -0.1263 -0.6530 12102TIP3 H1 7205 7.910 6.631 11.515 0.5382 1.8067 0.6562 12102TIP3 H2 7206 7.929 6.508 11.601 1.0715 0.5356 -1.2274 12103TIP3 OH2 7207 9.802 11.338 10.900 0.3314 0.6370 0.1497 12103TIP3 H1 7208 9.796 11.393 10.822 1.1515 -1.5297 -1.5436 12103TIP3 H2 7209 9.890 11.301 10.897 -0.5674 -1.7113 0.5011 12104TIP3 OH2 7210 9.210 1.011 1.319 0.7836 -0.1321 0.1199 12104TIP3 H1 7211 9.133 0.969 1.358 1.5900 -1.0391 0.7796 12104TIP3 H2 7212 9.277 1.006 1.386 1.6624 -0.0695 -0.7307 12105TIP3 OH2 7213 9.804 11.015 11.840 0.0905 -0.4971 0.0029 12105TIP3 H1 7214 9.813 10.941 11.780 1.6038 0.7661 -1.4249 12105TIP3 H2 7215 9.792 10.974 11.926 1.0994 -2.3967 -0.6953 12106TIP3 OH2 7216 9.776 3.153 1.857 -0.6835 -0.5043 -0.3956 12106TIP3 H1 7217 9.730 3.237 1.852 -1.3812 -0.8210 0.4371 12106TIP3 H2 7218 9.789 3.128 1.766 -0.1056 0.6969 -0.6612 12107TIP3 OH2 7219 4.355 10.210 10.618 1.3021 0.4266 0.3982 12107TIP3 H1 7220 4.350 10.159 10.537 -1.6452 1.6485 -0.3021 12107TIP3 H2 7221 4.362 10.301 10.588 -0.0452 0.9113 1.4763 12108TIP3 OH2 7222 6.125 3.518 14.798 -0.0033 0.2757 -0.3337 12108TIP3 H1 7223 6.043 3.469 14.804 0.2612 -0.1355 -0.0847 12108TIP3 H2 7224 6.107 3.585 14.732 -0.9295 0.9555 0.5719 12109TIP3 OH2 7225 6.510 2.300 0.114 -0.2659 0.1743 0.0246 12109TIP3 H1 7226 6.565 2.377 0.128 0.7294 -0.7538 1.3863 12109TIP3 H2 7227 6.472 2.281 0.200 -2.5691 0.6308 -0.8056 12110TIP3 OH2 7228 2.185 3.017 13.809 -0.2648 -0.0670 -0.3081 12110TIP3 H1 7229 2.179 2.921 13.808 0.6544 -0.1306 -0.7431 12110TIP3 H2 7230 2.278 3.035 13.799 -0.4074 0.8794 -0.0073 12111TIP3 OH2 7231 4.312 4.064 3.224 0.3561 0.2282 -0.3495 12111TIP3 H1 7232 4.336 3.977 3.256 0.7523 0.1163 -0.9499 12111TIP3 H2 7233 4.230 4.051 3.177 -0.6713 0.5261 1.2555 12112TIP3 OH2 7234 7.491 4.216 0.305 0.1141 0.0709 0.8891 12112TIP3 H1 7235 7.565 4.191 0.360 0.1064 -0.5030 0.6468 12112TIP3 H2 7236 7.424 4.245 0.366 0.4778 0.4254 1.1195 12113TIP3 OH2 7237 2.248 7.790 13.921 0.0510 -0.1046 0.1843 12113TIP3 H1 7238 2.282 7.819 14.006 -1.4320 0.8918 0.4613 12113TIP3 H2 7239 2.171 7.844 13.906 0.5215 0.0353 -2.0129 12114TIP3 OH2 7240 11.278 4.314 4.924 0.2873 -0.2450 0.0854 12114TIP3 H1 7241 11.356 4.258 4.931 0.2500 -0.2327 0.7354 12114TIP3 H2 7242 11.303 4.396 4.967 -0.1018 -0.2701 0.3703 12115TIP3 OH2 7243 10.272 3.362 2.098 0.0108 0.2217 -0.3790 12115TIP3 H1 7244 10.274 3.311 2.179 0.7947 0.6746 -0.1103 12115TIP3 H2 7245 10.178 3.370 2.078 -0.1371 -1.8396 -0.7760 12116TIP3 OH2 7246 1.837 3.539 1.228 -0.6956 0.1604 -0.2098 12116TIP3 H1 7247 1.913 3.569 1.178 -1.0140 -0.4889 -1.1208 12116TIP3 H2 7248 1.855 3.567 1.318 0.2994 0.6043 -0.5248 12117TIP3 OH2 7249 4.851 2.051 4.949 0.1079 -0.3755 0.2556 12117TIP3 H1 7250 4.937 2.067 4.986 0.7348 1.5533 -1.8152 12117TIP3 H2 7251 4.862 1.973 4.895 0.1014 -1.0827 1.2497 12118TIP3 OH2 7252 2.958 9.516 14.696 0.5762 -0.1423 0.0189 12118TIP3 H1 7253 2.864 9.508 14.708 0.1788 1.2253 -1.7361 12118TIP3 H2 7254 2.995 9.437 14.735 -1.2026 -0.2487 1.5768 12119TIP3 OH2 7255 6.299 4.645 5.509 0.3453 -0.3339 0.3037 12119TIP3 H1 7256 6.334 4.696 5.582 -0.4799 -1.2606 1.3867 12119TIP3 H2 7257 6.298 4.555 5.541 -0.7641 -0.6535 -0.5576 12120TIP3 OH2 7258 8.220 8.389 14.487 0.6219 -0.5917 0.2079 12120TIP3 H1 7259 8.165 8.343 14.551 -0.1594 0.4114 0.2899 12120TIP3 H2 7260 8.222 8.331 14.411 -1.2294 -0.3119 -0.0982 12121TIP3 OH2 7261 7.975 2.160 3.900 -0.4819 -0.6757 -0.0494 12121TIP3 H1 7262 7.912 2.130 3.965 -2.0237 -0.1176 -1.2229 12121TIP3 H2 7263 7.950 2.250 3.882 0.2322 -0.6620 -1.0418 12122TIP3 OH2 7264 2.017 8.221 10.752 0.3153 0.1968 0.2852 12122TIP3 H1 7265 1.949 8.215 10.685 1.0987 -2.3017 -0.3921 12122TIP3 H2 7266 2.082 8.155 10.726 0.2761 -1.4780 3.8641 12123TIP3 OH2 7267 0.837 6.965 2.868 -0.1479 0.3351 0.4851 12123TIP3 H1 7268 0.858 6.908 2.942 -0.2572 -0.4417 -0.0682 12123TIP3 H2 7269 0.852 7.054 2.901 -1.1848 0.0692 1.7595 12124TIP3 OH2 7270 6.938 8.236 14.279 0.1322 -0.9010 -0.3768 12124TIP3 H1 7271 6.990 8.267 14.353 0.8256 -1.1145 -0.7671 12124TIP3 H2 7272 6.995 8.248 14.203 -1.8109 2.7543 -1.4978 12125TIP3 OH2 7273 11.323 8.680 5.292 0.2282 0.4365 -0.0732 12125TIP3 H1 7274 11.258 8.749 5.306 0.6362 0.4540 1.9808 12125TIP3 H2 7275 11.310 8.653 5.201 -2.3870 0.7294 0.1373 12126TIP3 OH2 7276 10.847 6.405 10.894 0.0182 0.0375 0.4649 12126TIP3 H1 7277 10.794 6.331 10.923 -1.2986 1.3603 1.5843 12126TIP3 H2 7278 10.783 6.473 10.873 1.1631 0.6585 -1.1980 12127TIP3 OH2 7279 0.288 11.193 3.772 0.4266 0.5614 -0.0472 12127TIP3 H1 7280 0.307 11.099 3.775 -0.4647 0.3606 -0.4168 12127TIP3 H2 7281 0.298 11.216 3.680 -2.2601 0.1722 -0.5098 12128TIP3 OH2 7282 2.046 11.657 1.069 0.2774 -0.0553 0.6181 12128TIP3 H1 7283 1.969 11.713 1.063 0.3273 0.0217 0.6916 12128TIP3 H2 7284 2.112 11.702 1.016 0.4483 0.1737 1.0165 12129TIP3 OH2 7285 11.818 3.451 3.668 -0.0679 -0.0744 -0.2113 12129TIP3 H1 7286 11.752 3.381 3.661 0.5422 -0.7921 1.0025 12129TIP3 H2 7287 11.859 3.437 3.753 1.3856 0.6209 -0.7761 12130TIP3 OH2 7288 6.844 4.005 10.514 -0.4368 -0.2240 0.4176 12130TIP3 H1 7289 6.931 4.019 10.551 -0.2007 -0.7491 0.0667 12130TIP3 H2 7290 6.846 4.051 10.430 -1.8320 3.2824 2.1182 12131TIP3 OH2 7291 6.422 1.767 5.624 -0.2381 0.4878 0.1906 12131TIP3 H1 7292 6.515 1.787 5.633 -0.0547 0.0020 -0.5445 12131TIP3 H2 7293 6.388 1.837 5.569 0.0254 -0.1670 -0.8389 12132TIP3 OH2 7294 2.570 1.337 13.064 0.0330 -0.3231 -0.1536 12132TIP3 H1 7295 2.642 1.370 13.010 0.5154 -0.0378 0.6502 12132TIP3 H2 7296 2.583 1.379 13.149 -1.4268 0.1898 -0.1635 12133TIP3 OH2 7297 4.965 2.242 9.499 0.0858 0.7992 -0.4113 12133TIP3 H1 7298 5.027 2.299 9.544 -1.0603 1.7526 -0.0046 12133TIP3 H2 7299 4.971 2.267 9.407 2.2212 -0.9566 -0.8420 12134TIP3 OH2 7300 10.846 11.964 0.927 -0.5870 -0.3747 -0.2222 12134TIP3 H1 7301 10.899 11.965 0.847 -1.2345 3.0459 -0.7699 12134TIP3 H2 7302 10.892 12.024 0.986 -0.1503 -2.7883 2.0627 12135TIP3 OH2 7303 3.364 8.010 10.679 -0.3744 0.3929 -0.2143 12135TIP3 H1 7304 3.284 7.960 10.664 -0.7060 0.7973 0.1807 12135TIP3 H2 7305 3.413 7.957 10.742 -0.4976 0.3182 -0.1804 12136TIP3 OH2 7306 4.843 7.417 12.672 -0.1548 0.3029 -0.4561 12136TIP3 H1 7307 4.822 7.480 12.603 -0.2289 -0.1060 -0.8164 12136TIP3 H2 7308 4.830 7.464 12.754 1.3812 1.2805 -0.7268 12137TIP3 OH2 7309 8.259 2.960 4.458 0.2037 -0.2730 1.0598 12137TIP3 H1 7310 8.269 2.954 4.553 -0.3037 -0.4700 1.1055 12137TIP3 H2 7311 8.223 3.047 4.443 -0.8836 -0.7012 1.1550 12138TIP3 OH2 7312 7.892 4.575 1.313 0.1097 -0.2750 -0.0365 12138TIP3 H1 7313 7.854 4.638 1.252 0.9572 0.4004 0.1129 12138TIP3 H2 7314 7.816 4.536 1.357 -0.5194 -0.7315 -1.4465 12139TIP3 OH2 7315 1.830 1.837 13.473 -0.0237 1.0897 -0.2468 12139TIP3 H1 7316 1.822 1.754 13.426 0.5511 1.2501 -0.6392 12139TIP3 H2 7317 1.741 1.860 13.497 -0.1669 0.2423 0.0671 12140TIP3 OH2 7318 2.188 9.544 14.041 0.3221 -0.1441 0.3549 12140TIP3 H1 7319 2.226 9.510 13.961 0.8090 0.1791 0.4480 12140TIP3 H2 7320 2.148 9.628 14.016 0.6053 0.0299 0.4788 12141TIP3 OH2 7321 9.565 7.166 1.270 0.1241 0.3986 0.1197 12141TIP3 H1 7322 9.534 7.162 1.361 -2.1827 -0.8684 -0.6334 12141TIP3 H2 7323 9.574 7.260 1.253 -1.5014 0.7746 1.0467 12142TIP3 OH2 7324 7.572 5.828 13.197 -0.5887 -1.1222 0.0006 12142TIP3 H1 7325 7.534 5.779 13.270 0.3565 -2.9952 -0.6984 12142TIP3 H2 7326 7.666 5.822 13.209 -0.4283 0.4523 -0.2070 12143TIP3 OH2 7327 1.032 2.708 13.469 -0.2010 -0.1947 -0.0922 12143TIP3 H1 7328 1.055 2.713 13.562 -0.0018 1.2934 -0.1881 12143TIP3 H2 7329 0.960 2.770 13.459 0.3826 0.3564 -1.0788 12144TIP3 OH2 7330 6.484 9.886 0.298 0.1828 -0.4806 -0.1411 12144TIP3 H1 7331 6.531 9.916 0.221 -1.6703 3.4280 -0.0531 12144TIP3 H2 7332 6.521 9.938 0.370 -1.5239 -0.1952 0.5873 12145TIP3 OH2 7333 5.461 11.210 4.988 -0.3659 0.1169 0.1167 12145TIP3 H1 7334 5.415 11.204 5.071 0.3524 1.1899 0.6029 12145TIP3 H2 7335 5.396 11.242 4.926 -0.8269 -0.4231 0.3122 12146TIP3 OH2 7336 10.323 7.209 12.068 -0.1136 -0.2950 -0.9301 12146TIP3 H1 7337 10.360 7.186 12.154 -0.6214 -0.3209 -0.7132 12146TIP3 H2 7338 10.236 7.167 12.068 -0.3738 0.2387 -1.1983 12147TIP3 OH2 7339 0.645 4.675 2.665 -0.1955 -0.8479 0.2352 12147TIP3 H1 7340 0.639 4.711 2.754 -1.6020 0.4075 -0.3287 12147TIP3 H2 7341 0.581 4.604 2.664 -0.0983 -0.9347 0.2719 12148TIP3 OH2 7342 9.782 10.380 11.912 -0.1673 -0.2204 -0.3436 12148TIP3 H1 7343 9.750 10.311 11.969 0.9400 -1.0091 -0.6363 12148TIP3 H2 7344 9.800 10.337 11.829 2.3981 -0.0568 0.0432 12149TIP3 OH2 7345 8.853 0.147 14.173 -0.1669 0.1615 -0.0514 12149TIP3 H1 7346 8.792 0.093 14.223 -1.9854 1.1675 -1.0711 12149TIP3 H2 7347 8.842 0.236 14.208 -0.0392 0.5332 -0.9063 12150TIP3 OH2 7348 2.194 0.279 0.275 -0.5329 0.3152 0.7627 12150TIP3 H1 7349 2.161 0.333 0.347 1.0955 0.6529 1.2994 12150TIP3 H2 7350 2.272 0.237 0.311 -1.0587 -1.4530 -0.0337 12151TIP3 OH2 7351 11.375 5.058 2.671 -0.1047 -0.1853 0.1558 12151TIP3 H1 7352 11.314 5.002 2.624 1.7890 -0.5902 -2.0250 12151TIP3 H2 7353 11.323 5.133 2.698 -1.4668 -0.1917 -2.1733 12152TIP3 OH2 7354 11.943 7.713 14.809 0.0379 -0.3578 -0.1480 12152TIP3 H1 7355 11.880 7.750 14.871 -0.3377 0.3008 -0.9127 12152TIP3 H2 7356 11.983 7.640 14.857 -0.4062 -0.0059 0.7865 12153TIP3 OH2 7357 2.930 8.454 1.369 0.1917 -0.0266 0.5678 12153TIP3 H1 7358 2.995 8.400 1.414 0.8404 -0.2806 -0.6395 12153TIP3 H2 7359 2.981 8.507 1.308 -0.5776 1.0211 0.8049 12154TIP3 OH2 7360 2.214 3.594 15.243 0.1077 -0.3133 -0.3198 12154TIP3 H1 7361 2.227 3.648 15.321 0.2492 -1.0136 0.1571 12154TIP3 H2 7362 2.257 3.642 15.172 -0.7090 0.7177 -0.1386 12155TIP3 OH2 7363 9.580 7.069 11.372 -0.9504 -0.2845 -0.4390 12155TIP3 H1 7364 9.627 7.055 11.454 0.7305 0.0348 -1.3099 12155TIP3 H2 7365 9.496 7.107 11.398 0.1413 1.2379 1.0514 12156TIP3 OH2 7366 8.575 6.104 11.763 0.0070 0.0670 0.6850 12156TIP3 H1 7367 8.555 6.095 11.670 3.3944 0.5169 -0.2185 12156TIP3 H2 7368 8.635 6.032 11.782 0.3418 0.7060 2.1688 12157TIP3 OH2 7369 6.227 10.993 10.773 0.4259 -0.3895 -0.4855 12157TIP3 H1 7370 6.226 11.086 10.749 1.2264 -0.4940 -0.9632 12157TIP3 H2 7371 6.318 10.967 10.762 0.7214 -0.6375 2.0032 12158TIP3 OH2 7372 6.778 11.181 4.450 0.0886 0.1210 0.0084 12158TIP3 H1 7373 6.787 11.177 4.545 2.1544 -0.3064 -0.1586 12158TIP3 H2 7374 6.765 11.090 4.423 -0.3966 0.2307 -0.1271 12159TIP3 OH2 7375 10.775 1.135 13.078 0.3051 -0.1234 -0.2558 12159TIP3 H1 7376 10.769 1.231 13.080 -1.3818 -0.1462 -1.7659 12159TIP3 H2 7377 10.693 1.105 13.119 -0.5442 -0.8399 -2.3417 12160TIP3 OH2 7378 6.864 2.882 4.096 0.4539 0.4920 0.7325 12160TIP3 H1 7379 6.777 2.848 4.075 0.6454 0.0581 0.6362 12160TIP3 H2 7380 6.903 2.816 4.153 0.2282 1.2983 1.8696 12161TIP3 OH2 7381 5.208 4.788 12.110 0.5316 -0.0075 -0.7397 12161TIP3 H1 7382 5.133 4.733 12.134 -0.8035 0.9544 -2.5177 12161TIP3 H2 7383 5.172 4.876 12.102 2.1093 0.6978 -0.5309 12162TIP3 OH2 7384 4.881 9.798 11.829 -0.5102 0.1710 0.6231 12162TIP3 H1 7385 4.875 9.820 11.922 -1.2652 0.5243 0.4970 12162TIP3 H2 7386 4.854 9.707 11.824 -2.0281 0.6088 0.5608 12163TIP3 OH2 7387 8.125 0.610 12.653 -0.5332 -0.1638 -0.5645 12163TIP3 H1 7388 8.112 0.704 12.665 -1.3454 -0.3047 -0.3060 12163TIP3 H2 7389 8.195 0.605 12.587 0.5525 0.6077 0.4788 12164TIP3 OH2 7390 3.394 11.221 6.012 0.1778 -0.2142 -1.0862 12164TIP3 H1 7391 3.444 11.200 5.933 3.2749 3.7216 -0.4925 12164TIP3 H2 7392 3.358 11.309 5.995 -0.2504 0.1386 1.3516 12165TIP3 OH2 7393 1.126 9.169 12.935 0.0774 -0.1791 -0.5670 12165TIP3 H1 7394 1.118 9.209 12.848 0.6404 -0.8057 -0.9187 12165TIP3 H2 7395 1.064 9.096 12.933 0.7762 -0.7745 -0.7926 12166TIP3 OH2 7396 1.319 3.718 14.722 -0.3744 -0.2268 0.0466 12166TIP3 H1 7397 1.348 3.715 14.631 1.1063 0.3606 0.4700 12166TIP3 H2 7398 1.223 3.713 14.717 -0.3159 -0.2575 -1.5294 12167TIP3 OH2 7399 1.524 7.114 3.614 -0.1499 0.2652 0.1034 12167TIP3 H1 7400 1.457 7.150 3.556 -1.1518 -1.0592 0.4027 12167TIP3 H2 7401 1.479 7.101 3.698 0.2106 -1.4960 0.0556 12168TIP3 OH2 7402 5.915 10.259 10.695 0.2374 -0.3218 -0.3481 12168TIP3 H1 7403 5.851 10.287 10.630 -0.3657 0.7612 0.6803 12168TIP3 H2 7404 5.881 10.175 10.727 0.5006 -0.8274 -1.3479 12169TIP3 OH2 7405 7.281 2.688 13.716 -0.2031 -0.4268 -0.1956 12169TIP3 H1 7406 7.244 2.770 13.684 0.9584 1.9344 3.8134 12169TIP3 H2 7407 7.206 2.629 13.724 -1.5494 1.1508 -0.7011 12170TIP3 OH2 7408 5.289 9.196 1.284 0.3183 0.4015 -0.0963 12170TIP3 H1 7409 5.339 9.184 1.203 1.2737 2.4499 0.1350 12170TIP3 H2 7410 5.294 9.111 1.328 0.4005 -0.5314 -1.8306 12171TIP3 OH2 7411 3.287 7.876 2.222 0.4570 -0.2637 -0.1722 12171TIP3 H1 7412 3.293 7.862 2.317 2.0055 0.6018 -0.1082 12171TIP3 H2 7413 3.301 7.970 2.211 1.1060 -0.4722 -1.3073 12172TIP3 OH2 7414 9.483 11.526 13.238 0.2288 -0.3653 0.7159 12172TIP3 H1 7415 9.401 11.549 13.194 -0.0343 0.4521 1.5907 12172TIP3 H2 7416 9.488 11.587 13.312 1.6750 -0.3491 0.6270 12173TIP3 OH2 7417 11.589 1.168 10.867 -0.0628 0.3549 0.1846 12173TIP3 H1 7418 11.640 1.147 10.788 0.4799 0.4310 0.5066 12173TIP3 H2 7419 11.620 1.255 10.892 -1.5185 1.1135 -0.5343 12174TIP3 OH2 7420 5.531 1.796 15.361 -0.7055 0.3856 -0.5747 12174TIP3 H1 7421 5.486 1.823 15.281 -0.2054 1.6071 -0.4745 12174TIP3 H2 7422 5.624 1.805 15.341 -0.5353 -0.5811 -0.2661 12175TIP3 OH2 7423 3.096 1.820 13.016 -0.7328 -0.9570 0.1592 12175TIP3 H1 7424 3.043 1.830 13.095 -0.6694 0.2017 0.0721 12175TIP3 H2 7425 3.104 1.909 12.981 0.5508 -1.2275 -0.2924 12176TIP3 OH2 7426 6.652 0.667 1.626 0.3980 -0.1573 0.3043 12176TIP3 H1 7427 6.734 0.628 1.593 0.3639 -0.2365 0.3152 12176TIP3 H2 7428 6.615 0.601 1.684 -0.4323 -0.7413 -0.8528 12177TIP3 OH2 7429 0.184 10.114 3.744 0.7118 -0.1729 -0.0058 12177TIP3 H1 7430 0.143 10.116 3.831 -2.5656 0.0991 -1.4086 12177TIP3 H2 7431 0.209 10.205 3.727 0.2228 -0.0081 0.1613 12178TIP3 OH2 7432 11.735 8.789 5.255 0.7029 0.4322 0.7218 12178TIP3 H1 7433 11.798 8.834 5.311 -0.1636 0.7561 1.4496 12178TIP3 H2 7434 11.780 8.782 5.170 0.8265 2.8395 0.5151 12179TIP3 OH2 7435 1.688 4.199 12.052 0.0704 -0.1101 -0.2031 12179TIP3 H1 7436 1.655 4.287 12.034 2.3031 0.9272 0.3708 12179TIP3 H2 7437 1.637 4.142 11.995 -0.0668 1.8081 -2.1228 12180TIP3 OH2 7438 9.483 4.279 10.504 -0.5783 0.3700 0.8805 12180TIP3 H1 7439 9.450 4.310 10.589 -0.4838 0.0473 1.0338 12180TIP3 H2 7440 9.486 4.358 10.450 -1.2331 0.4676 0.9846 12181TIP3 OH2 7441 10.746 6.388 2.246 -0.0549 0.0289 -0.0795 12181TIP3 H1 7442 10.735 6.446 2.321 -3.2920 -1.0423 0.4234 12181TIP3 H2 7443 10.781 6.307 2.284 -1.1236 -0.3098 0.2036 12182TIP3 OH2 7444 3.752 0.779 4.342 -0.0657 -0.1127 0.0688 12182TIP3 H1 7445 3.749 0.801 4.249 0.6244 1.4566 0.3788 12182TIP3 H2 7446 3.715 0.691 4.347 -1.8277 0.4782 -1.4491 12183TIP3 OH2 7447 5.371 10.152 11.675 -0.2936 -0.0822 0.5102 12183TIP3 H1 7448 5.370 10.058 11.657 0.3607 0.1116 -0.7344 12183TIP3 H2 7449 5.286 10.183 11.645 0.5316 0.1244 -1.9213 12184TIP3 OH2 7450 11.575 8.816 3.037 0.2952 0.6625 0.0833 12184TIP3 H1 7451 11.658 8.791 2.995 -0.6498 -1.8441 -0.4829 12184TIP3 H2 7452 11.526 8.860 2.968 0.4934 0.6050 -0.0970 12185TIP3 OH2 7453 4.916 12.085 12.512 -0.1410 0.4302 -0.0177 12185TIP3 H1 7454 4.998 12.111 12.468 -0.4418 -0.9758 -1.5274 12185TIP3 H2 7455 4.849 12.094 12.444 -1.1093 0.7446 0.9532 12186TIP3 OH2 7456 3.020 0.318 1.283 -0.0326 0.3452 0.5629 12186TIP3 H1 7457 3.026 0.314 1.378 -1.9550 -1.2949 0.6846 12186TIP3 H2 7458 3.072 0.244 1.252 0.1697 0.5715 0.3585 12187TIP3 OH2 7459 5.575 11.306 2.710 -0.0478 0.3104 -0.0566 12187TIP3 H1 7460 5.620 11.380 2.669 1.0477 -0.6141 -0.5740 12187TIP3 H2 7461 5.634 11.233 2.699 -0.8306 -0.5210 1.0270 12188TIP3 OH2 7462 3.899 5.370 1.200 0.1591 -0.3398 0.2811 12188TIP3 H1 7463 3.848 5.305 1.152 0.0334 -1.2165 1.5418 12188TIP3 H2 7464 3.984 5.372 1.156 0.2466 -1.5556 0.3720 12189TIP3 OH2 7465 9.198 0.394 1.341 0.2885 -0.8647 -0.0199 12189TIP3 H1 7466 9.280 0.344 1.339 0.8680 0.0864 -1.4630 12189TIP3 H2 7467 9.159 0.380 1.255 -0.4702 -0.3328 0.2255 12190TIP3 OH2 7468 4.639 3.017 1.031 0.4085 -0.6880 0.5671 12190TIP3 H1 7469 4.719 3.016 1.084 -1.2021 -0.6901 3.1728 12190TIP3 H2 7470 4.611 2.925 1.029 -0.3988 -0.4656 1.1535 12191TIP3 OH2 7471 6.974 9.411 1.338 0.6539 -0.2285 0.1339 12191TIP3 H1 7472 6.907 9.364 1.288 2.3448 -1.9856 -0.6037 12191TIP3 H2 7473 6.957 9.387 1.429 1.6287 -2.5753 -0.2469 12192TIP3 OH2 7474 7.181 11.791 3.834 0.1018 -0.2098 0.0442 12192TIP3 H1 7475 7.148 11.862 3.888 -0.0163 1.5637 -2.2025 12192TIP3 H2 7476 7.103 11.742 3.808 -0.3711 1.3117 -1.6295 12193TIP3 OH2 7477 6.078 0.948 0.031 -0.2776 -0.6839 0.1413 12193TIP3 H1 7478 6.128 0.888 0.087 -0.4513 0.1705 1.2440 12193TIP3 H2 7479 6.008 0.981 0.088 0.0265 0.8283 -0.3253 12194TIP3 OH2 7480 3.522 0.710 0.889 -0.0141 0.3036 -0.0525 12194TIP3 H1 7481 3.544 0.759 0.810 -0.7619 1.2181 0.2811 12194TIP3 H2 7482 3.526 0.775 0.959 -1.6001 0.0544 0.3194 12195TIP3 OH2 7483 7.004 8.502 12.826 -0.5896 0.1703 -0.2002 12195TIP3 H1 7484 7.041 8.453 12.753 -1.8000 -0.2287 -0.5768 12195TIP3 H2 7485 6.947 8.567 12.785 0.5142 1.5189 0.3208 12196TIP3 OH2 7486 8.437 2.159 13.283 -0.0863 -0.1930 0.9774 12196TIP3 H1 7487 8.416 2.066 13.274 -0.4882 0.1060 -2.6735 12196TIP3 H2 7488 8.351 2.202 13.292 -0.2599 0.0412 -1.2472 12197TIP3 OH2 7489 5.559 5.154 14.621 -0.1945 -0.3968 -0.2420 12197TIP3 H1 7490 5.649 5.181 14.638 0.1661 -1.3906 -0.4792 12197TIP3 H2 7491 5.545 5.172 14.528 -0.7960 1.2474 0.1395 12198TIP3 OH2 7492 2.723 0.210 2.777 0.8789 -0.2538 -0.1217 12198TIP3 H1 7493 2.736 0.179 2.867 2.5421 -1.1321 -0.6263 12198TIP3 H2 7494 2.762 0.142 2.723 0.5693 0.6286 -1.4861 12199TIP3 OH2 7495 10.759 9.457 0.275 -0.2933 -0.4002 0.1126 12199TIP3 H1 7496 10.782 9.455 0.182 -0.5228 -0.6880 0.0643 12199TIP3 H2 7497 10.677 9.506 0.279 -0.0917 -0.0628 0.2050 12200TIP3 OH2 7498 0.773 8.407 13.709 0.4276 -0.1029 -0.2624 12200TIP3 H1 7499 0.726 8.334 13.669 -0.4164 0.0987 0.3211 12200TIP3 H2 7500 0.780 8.472 13.639 0.0379 -0.2322 -0.4287 12201TIP3 OH2 7501 11.154 10.130 15.086 0.0180 -0.2039 -0.1748 12201TIP3 H1 7502 11.130 10.084 15.167 -0.1886 -1.8712 -1.1595 12201TIP3 H2 7503 11.215 10.071 15.042 1.0058 1.1868 -0.7306 12202TIP3 OH2 7504 7.018 2.453 4.550 -0.0876 0.8485 -0.0605 12202TIP3 H1 7505 6.971 2.535 4.534 0.4309 1.0226 -0.7069 12202TIP3 H2 7506 7.071 2.440 4.472 -0.3483 -0.2307 -0.0688 12203TIP3 OH2 7507 11.360 11.047 14.385 0.1355 -0.2325 0.1110 12203TIP3 H1 7508 11.355 11.019 14.477 -0.5209 -1.5711 -0.3029 12203TIP3 H2 7509 11.280 11.012 14.345 -0.3084 1.5769 -0.6709 12204TIP3 OH2 7510 6.700 10.598 12.011 -0.4539 -0.7472 0.3705 12204TIP3 H1 7511 6.682 10.684 11.973 0.2844 -0.3399 0.9108 12204TIP3 H2 7512 6.633 10.541 11.973 0.4455 -0.4597 -1.8107 12205TIP3 OH2 7513 0.973 0.791 3.586 -0.1491 -0.3418 -0.0432 12205TIP3 H1 7514 0.961 0.886 3.580 -0.0833 -0.3673 -0.6635 12205TIP3 H2 7515 0.923 0.766 3.663 -1.9529 -0.0777 -1.0681 12206TIP3 OH2 7516 7.703 0.757 2.739 -0.1848 -0.2900 -0.0248 12206TIP3 H1 7517 7.774 0.819 2.756 -0.3441 0.1324 -0.8087 12206TIP3 H2 7518 7.747 0.682 2.699 -0.2647 0.3807 -1.4473 12207TIP3 OH2 7519 0.655 10.829 11.271 -0.2203 -0.4994 -0.4795 12207TIP3 H1 7520 0.726 10.772 11.240 0.0968 -0.0094 -0.6666 12207TIP3 H2 7521 0.623 10.873 11.192 0.6054 0.7697 -0.1374 12208TIP3 OH2 7522 2.780 8.806 14.082 0.2704 0.0765 0.0909 12208TIP3 H1 7523 2.722 8.805 14.158 0.4005 -1.3741 0.2002 12208TIP3 H2 7524 2.858 8.759 14.111 -0.4199 -2.1844 -1.4576 12209TIP3 OH2 7525 7.674 1.698 14.830 0.0423 0.1468 0.0931 12209TIP3 H1 7526 7.648 1.778 14.875 -0.8960 -0.2070 0.1954 12209TIP3 H2 7527 7.598 1.640 14.837 0.3150 -0.3547 -0.9200 12210TIP3 OH2 7528 7.745 5.640 4.091 0.2997 0.2248 0.3920 12210TIP3 H1 7529 7.677 5.605 4.149 -0.3537 1.5815 0.4750 12210TIP3 H2 7530 7.820 5.581 4.104 -0.0107 0.1583 2.2059 12211TIP3 OH2 7531 4.109 4.007 13.201 0.2215 -0.6720 -0.4964 12211TIP3 H1 7532 4.042 3.941 13.218 0.4513 -0.6186 0.7082 12211TIP3 H2 7533 4.146 4.026 13.287 -1.3784 2.7113 -0.3764 12212TIP3 OH2 7534 4.956 0.691 3.622 -0.5840 0.3571 -0.2937 12212TIP3 H1 7535 4.966 0.767 3.565 1.4513 0.0094 -0.4762 12212TIP3 H2 7536 4.996 0.717 3.704 1.0811 -0.8007 -0.6829 12213TIP3 OH2 7537 11.839 5.928 2.733 0.4667 -0.1456 -0.5881 12213TIP3 H1 7538 11.838 5.894 2.643 1.5988 -1.5168 -0.1139 12213TIP3 H2 7539 11.930 5.956 2.747 0.4845 -0.6488 0.3763 12214TIP3 OH2 7540 8.435 3.876 3.768 -0.4643 0.3997 -0.6727 12214TIP3 H1 7541 8.478 3.952 3.807 -1.9425 0.7654 0.3239 12214TIP3 H2 7542 8.492 3.802 3.790 0.5704 1.1026 -0.9564 12215TIP3 OH2 7543 8.200 5.835 14.450 -0.0672 0.1730 -0.5220 12215TIP3 H1 7544 8.192 5.821 14.544 -1.4000 1.2990 -0.4147 12215TIP3 H2 7545 8.135 5.904 14.432 1.6454 1.5093 -1.9099 12216TIP3 OH2 7546 8.943 9.507 10.102 0.3935 0.4059 -0.0584 12216TIP3 H1 7547 8.932 9.600 10.117 0.6048 0.7955 -2.0186 12216TIP3 H2 7548 8.944 9.468 10.189 0.6487 2.2569 0.8047 12217TIP3 OH2 7549 5.146 9.109 11.132 0.5000 -0.0151 -0.0109 12217TIP3 H1 7550 5.156 9.093 11.225 1.0065 2.6626 0.4744 12217TIP3 H2 7551 5.222 9.161 11.108 0.5410 -0.8941 -2.0315 12218TIP3 OH2 7552 2.953 11.201 5.564 -0.1891 -0.7982 0.1528 12218TIP3 H1 7553 2.943 11.151 5.482 -1.0954 -0.8085 0.2532 12218TIP3 H2 7554 2.872 11.252 5.570 -0.1038 -0.7608 1.0185 12219TIP3 OH2 7555 7.205 4.202 13.836 0.2773 0.2891 -0.5338 12219TIP3 H1 7556 7.135 4.241 13.888 -0.0323 -0.0366 -0.7086 12219TIP3 H2 7557 7.164 4.130 13.789 1.1335 -1.1325 0.7981 12220TIP3 OH2 7558 10.320 0.558 11.961 0.5766 0.0772 0.2422 12220TIP3 H1 7559 10.314 0.480 12.016 1.0899 -0.7091 -0.7881 12220TIP3 H2 7560 10.243 0.553 11.903 -0.4091 1.3198 1.3685 12221TIP3 OH2 7561 7.227 7.694 11.023 0.0338 -0.3826 -0.0881 12221TIP3 H1 7562 7.294 7.633 11.053 1.5811 -0.2775 -2.9300 12221TIP3 H2 7563 7.276 7.768 10.988 -1.6842 0.8479 0.0164 12222TIP3 OH2 7564 3.346 4.044 1.432 -0.2265 0.4949 0.4993 12222TIP3 H1 7565 3.394 4.096 1.496 0.2212 1.0271 -0.2481 12222TIP3 H2 7566 3.262 4.089 1.422 -0.0540 0.7686 0.2604 12223TIP3 OH2 7567 4.383 3.369 11.406 -0.8424 -0.2639 0.7376 12223TIP3 H1 7568 4.450 3.425 11.444 -0.5960 -0.0168 -0.0372 12223TIP3 H2 7569 4.314 3.366 11.472 -0.7533 0.7582 0.9020 12224TIP3 OH2 7570 5.486 1.045 1.189 -0.3046 0.2637 0.3821 12224TIP3 H1 7571 5.516 0.982 1.256 -0.3728 -1.7030 -1.3194 12224TIP3 H2 7572 5.401 1.011 1.161 -0.7698 1.6623 0.0598 12225TIP3 OH2 7573 6.050 2.225 10.082 0.1355 0.3452 0.3574 12225TIP3 H1 7574 6.074 2.246 10.173 -1.5884 -2.0343 1.4860 12225TIP3 H2 7575 6.133 2.228 10.034 1.3054 0.5255 2.2741 12226TIP3 OH2 7576 7.147 10.496 2.616 0.2039 0.5186 0.5231 12226TIP3 H1 7577 7.137 10.454 2.701 0.6710 -0.0922 0.2885 12226TIP3 H2 7578 7.235 10.535 2.619 -0.4075 1.9079 0.9115 12227TIP3 OH2 7579 4.634 3.009 4.387 0.0904 -0.0924 0.5758 12227TIP3 H1 7580 4.698 2.938 4.388 -0.9381 -1.0649 0.2872 12227TIP3 H2 7581 4.551 2.965 4.407 -0.9332 0.6326 -1.7776 12228TIP3 OH2 7582 3.886 6.566 12.874 -0.0578 0.0510 -0.0040 12228TIP3 H1 7583 3.853 6.542 12.787 -1.2931 1.3982 0.0517 12228TIP3 H2 7584 3.863 6.659 12.884 1.6098 0.4054 1.0747 12229TIP3 OH2 7585 6.967 1.822 2.705 -0.2259 -0.5766 0.4844 12229TIP3 H1 7586 7.017 1.744 2.681 -0.8926 -0.9454 0.2605 12229TIP3 H2 7587 6.875 1.795 2.697 -0.4658 0.2777 0.2355 12230TIP3 OH2 7588 6.747 11.217 1.208 -0.0033 -0.0828 -0.6282 12230TIP3 H1 7589 6.653 11.213 1.188 -0.1885 0.1626 0.1513 12230TIP3 H2 7590 6.789 11.169 1.136 -0.8211 -1.3266 -0.2961 12231TIP3 OH2 7591 10.518 7.923 14.024 -0.1037 -0.1802 -0.0188 12231TIP3 H1 7592 10.516 7.886 13.937 -0.5800 -2.7494 1.0049 12231TIP3 H2 7593 10.608 7.912 14.054 -0.0373 0.3197 -0.0229 12232TIP3 OH2 7594 1.327 2.843 2.375 -0.5166 -0.9688 0.2343 12232TIP3 H1 7595 1.291 2.862 2.289 -1.3973 0.2598 0.8351 12232TIP3 H2 7596 1.327 2.747 2.381 -0.8257 -1.0586 -0.9551 12233TIP3 OH2 7597 7.672 0.947 0.786 0.0936 -0.0669 -0.0793 12233TIP3 H1 7598 7.596 0.891 0.800 -0.2020 1.0047 3.6536 12233TIP3 H2 7599 7.739 0.912 0.845 1.1273 1.3226 -0.3693 12234TIP3 OH2 7600 6.887 2.020 12.615 -0.0927 -0.9951 -0.3102 12234TIP3 H1 7601 6.953 1.974 12.563 2.7496 1.5639 0.7174 12234TIP3 H2 7602 6.931 2.039 12.698 -1.3912 2.4692 -0.2710 12235TIP3 OH2 7603 1.965 0.947 5.393 0.4417 0.8122 -0.0557 12235TIP3 H1 7604 2.045 0.983 5.432 0.2024 1.7434 -0.3864 12235TIP3 H2 7605 1.911 1.024 5.376 0.3318 0.3953 -1.7546 12236TIP3 OH2 7606 10.176 9.790 1.859 0.7569 0.0862 0.4614 12236TIP3 H1 7607 10.239 9.757 1.923 1.1680 1.0651 0.5899 12236TIP3 H2 7608 10.090 9.775 1.899 1.0304 1.1543 1.4927 12237TIP3 OH2 7609 2.172 10.014 15.122 0.3276 0.1769 -0.3504 12237TIP3 H1 7610 2.182 9.955 15.197 0.4658 0.5783 -0.0493 12237TIP3 H2 7611 2.235 10.084 15.138 -0.0293 0.5496 -0.5666 12238TIP3 OH2 7612 11.317 3.027 12.902 -0.6129 -0.6182 0.2305 12238TIP3 H1 7613 11.302 3.083 12.979 -2.5086 -0.2293 -0.3724 12238TIP3 H2 7614 11.331 3.088 12.830 -0.9013 -0.9376 -0.1026 12239TIP3 OH2 7615 11.199 10.043 13.630 -0.0871 0.1954 0.4042 12239TIP3 H1 7616 11.149 10.082 13.702 -2.4760 1.6897 -1.8786 12239TIP3 H2 7617 11.265 10.108 13.608 -0.5605 0.5804 0.0954 12240TIP3 OH2 7618 9.237 0.386 14.996 -0.6058 0.5182 0.4899 12240TIP3 H1 7619 9.180 0.320 14.957 -0.8723 1.0852 -0.0984 12240TIP3 H2 7620 9.275 0.432 14.920 3.2613 -1.9507 0.6056 12241TIP3 OH2 7621 11.332 11.221 10.802 -0.1680 0.7786 0.5733 12241TIP3 H1 7622 11.318 11.167 10.725 -0.4016 -1.4426 2.0830 12241TIP3 H2 7623 11.253 11.276 10.807 -0.7531 0.0160 -0.0481 12242TIP3 OH2 7624 10.117 2.729 5.680 0.2766 -0.0716 -0.3747 12242TIP3 H1 7625 10.105 2.819 5.649 1.0909 -0.0833 -0.7600 12242TIP3 H2 7626 10.202 2.730 5.724 0.1019 -0.5583 -0.0229 12243TIP3 OH2 7627 9.859 2.612 10.083 0.0089 0.3878 0.1926 12243TIP3 H1 7628 9.797 2.681 10.063 0.0751 -0.1365 -2.0095 12243TIP3 H2 7629 9.939 2.637 10.037 0.2604 -0.7632 -0.0377 12244TIP3 OH2 7630 5.674 5.350 2.415 0.0600 0.4614 -0.4558 12244TIP3 H1 7631 5.664 5.258 2.389 0.3108 0.1817 0.4065 12244TIP3 H2 7632 5.588 5.389 2.399 -0.2160 -0.0638 -0.2825 12245TIP3 OH2 7633 0.441 0.655 11.068 0.5854 0.0498 0.5052 12245TIP3 H1 7634 0.389 0.730 11.039 -0.7044 -1.1561 -0.4115 12245TIP3 H2 7635 0.527 0.669 11.027 0.2438 0.8249 0.0299 12246TIP3 OH2 7636 8.402 11.146 4.493 -0.0173 -0.2706 -0.0392 12246TIP3 H1 7637 8.376 11.159 4.402 0.4444 -0.8001 -0.2539 12246TIP3 H2 7638 8.320 11.137 4.541 -0.2611 -0.0456 -0.4096 12247TIP3 OH2 7639 6.233 4.117 4.515 -0.0999 0.6753 0.4453 12247TIP3 H1 7640 6.223 4.056 4.588 0.0387 -0.4031 -0.4147 12247TIP3 H2 7641 6.271 4.064 4.445 2.3514 2.2843 0.4268 12248TIP3 OH2 7642 5.296 5.089 5.044 -0.2057 -0.3479 -0.3651 12248TIP3 H1 7643 5.275 5.182 5.058 -1.4911 -0.3135 -2.2578 12248TIP3 H2 7644 5.379 5.091 4.997 0.6952 -0.2646 1.1456 12249TIP3 OH2 7645 0.640 3.716 1.737 0.6582 0.3180 -0.4063 12249TIP3 H1 7646 0.688 3.671 1.807 -0.6513 -0.7369 -0.1512 12249TIP3 H2 7647 0.624 3.648 1.671 -1.6772 0.2307 0.1535 12250TIP3 OH2 7648 3.962 5.019 15.456 -0.7858 0.7764 0.1994 12250TIP3 H1 7649 3.935 4.935 15.421 1.2873 -0.0413 0.4193 12250TIP3 H2 7650 3.937 5.082 15.388 -0.8391 -0.2262 -0.7404 12251TIP3 OH2 7651 0.625 2.894 1.558 0.3987 -0.4339 0.6990 12251TIP3 H1 7652 0.577 2.891 1.475 -0.6724 -0.6020 1.3172 12251TIP3 H2 7653 0.655 2.985 1.564 0.6231 -0.4565 0.0632 12252TIP3 OH2 7654 4.671 1.628 0.153 -0.0905 -0.0862 0.4824 12252TIP3 H1 7655 4.724 1.695 0.196 1.9200 -0.8882 -0.5779 12252TIP3 H2 7656 4.620 1.675 0.088 1.6505 0.4278 -0.5811 12253TIP3 OH2 7657 5.240 3.578 3.985 0.2962 -0.1216 -0.7302 12253TIP3 H1 7658 5.254 3.656 3.931 -1.1071 1.4623 1.0214 12253TIP3 H2 7659 5.277 3.602 4.070 -0.4594 -1.2557 -0.0629 12254TIP3 OH2 7660 7.398 9.608 5.664 0.1303 0.4256 -0.0676 12254TIP3 H1 7661 7.454 9.686 5.662 0.6235 0.0672 -0.4081 12254TIP3 H2 7662 7.457 9.535 5.645 -0.2919 -0.0580 0.4367 12255TIP3 OH2 7663 8.771 11.657 11.940 -0.3261 -0.1186 -0.6684 12255TIP3 H1 7664 8.740 11.709 12.014 0.0236 -0.9252 0.0480 12255TIP3 H2 7665 8.725 11.574 11.947 -1.8814 0.4823 -2.5537 12256TIP3 OH2 7666 12.121 0.491 10.843 -0.6867 -0.3597 0.1668 12256TIP3 H1 7667 0.033 0.578 10.855 -0.4152 -0.6705 1.8510 12256TIP3 H2 7668 12.076 0.495 10.758 -0.2151 1.2314 -0.0422 12257TIP3 OH2 7669 6.851 2.982 11.852 0.0018 -0.1952 -0.4743 12257TIP3 H1 7670 6.890 3.062 11.887 1.4410 -0.7924 -0.6636 12257TIP3 H2 7671 6.767 3.010 11.815 -0.3351 0.9146 1.0261 12258TIP3 OH2 7672 11.978 11.573 0.799 -0.4782 0.6758 0.0109 12258TIP3 H1 7673 12.073 11.569 0.794 -0.5737 -0.2413 -1.6936 12258TIP3 H2 7674 11.949 11.582 0.708 -2.0418 0.1719 0.4251 12259TIP3 OH2 7675 2.284 1.364 15.237 -0.5376 -0.1628 -0.1237 12259TIP3 H1 7676 2.323 1.422 15.302 2.0305 -0.7043 -1.0614 12259TIP3 H2 7677 2.319 1.394 15.153 -0.7752 -1.7678 -0.8446 12260TIP3 OH2 7678 0.754 0.914 11.631 0.7603 -0.1921 0.0524 12260TIP3 H1 7679 0.721 0.851 11.695 0.0508 -1.0765 -1.1128 12260TIP3 H2 7680 0.831 0.871 11.593 -0.1529 -0.7465 -1.2713 12261TIP3 OH2 7681 5.896 6.675 13.055 -0.9185 0.6018 0.2280 12261TIP3 H1 7682 5.843 6.730 12.997 -0.3322 1.9101 0.8851 12261TIP3 H2 7683 5.849 6.677 13.139 -0.3570 0.9918 0.5445 12262TIP3 OH2 7684 2.853 10.565 14.967 0.5773 -0.0055 0.3023 12262TIP3 H1 7685 2.794 10.593 14.897 0.5100 0.1901 0.4371 12262TIP3 H2 7686 2.799 10.511 15.024 0.5731 0.0331 0.3348 12263TIP3 OH2 7687 9.697 6.516 2.452 -0.2120 0.6462 -0.1684 12263TIP3 H1 7688 9.706 6.465 2.532 0.9469 -0.7396 -1.1447 12263TIP3 H2 7689 9.770 6.578 2.454 -1.7388 2.5087 1.1197 12264TIP3 OH2 7690 5.310 2.289 3.546 -0.5837 0.5765 0.1377 12264TIP3 H1 7691 5.217 2.309 3.541 -0.3695 1.9656 1.0899 12264TIP3 H2 7692 5.318 2.203 3.505 -2.4455 -0.0952 1.0582 12265TIP3 OH2 7693 7.438 2.445 14.584 -1.1319 -0.0003 0.5848 12265TIP3 H1 7694 7.359 2.496 14.603 -1.3999 0.1672 -0.8804 12265TIP3 H2 7695 7.467 2.476 14.498 1.5727 1.2162 1.8303 12266TIP3 OH2 7696 3.129 4.515 14.142 -0.4268 -0.2491 0.5646 12266TIP3 H1 7697 3.173 4.592 14.177 -1.8202 0.3624 1.0320 12266TIP3 H2 7698 3.187 4.484 14.072 0.7053 0.5337 1.1204 12267TIP3 OH2 7699 5.809 2.560 3.938 -0.0276 0.1623 0.1410 12267TIP3 H1 7700 5.855 2.496 3.992 1.4864 0.6014 -0.5605 12267TIP3 H2 7701 5.839 2.645 3.970 0.3253 0.4409 -0.8804 12268TIP3 OH2 7702 1.713 11.217 13.589 -0.1541 -0.3327 -0.0994 12268TIP3 H1 7703 1.751 11.191 13.505 -0.0793 -2.0545 0.4337 12268TIP3 H2 7704 1.669 11.300 13.570 -0.3442 -0.7947 -1.8988 12269TIP3 OH2 7705 2.935 7.751 2.218 0.1690 -0.2753 -0.6210 12269TIP3 H1 7706 2.929 7.657 2.234 -0.3289 -0.1434 -0.0296 12269TIP3 H2 7707 2.886 7.791 2.289 1.6484 0.5069 0.0117 12270TIP3 OH2 7708 6.582 1.524 10.047 -0.0931 -0.6693 -0.5781 12270TIP3 H1 7709 6.631 1.595 10.006 -0.0308 -0.4199 -0.0673 12270TIP3 H2 7710 6.542 1.477 9.973 -1.0022 0.5191 -0.8733 12271TIP3 OH2 7711 11.336 7.155 1.286 0.7149 0.1718 0.4690 12271TIP3 H1 7712 11.379 7.154 1.200 -3.5965 1.0982 -1.9812 12271TIP3 H2 7713 11.283 7.076 1.287 -1.8501 1.7957 0.7113 12272TIP3 OH2 7714 3.594 1.614 1.411 -0.3821 -0.0015 -0.3118 12272TIP3 H1 7715 3.531 1.637 1.479 -0.1803 0.0566 -0.1468 12272TIP3 H2 7716 3.675 1.657 1.437 -0.0067 -0.8530 -0.0227 12273TIP3 OH2 7717 8.299 3.303 15.122 -0.0993 -0.0863 -1.1011 12273TIP3 H1 7718 8.206 3.320 15.138 0.4457 0.0033 2.8951 12273TIP3 H2 7719 8.334 3.387 15.091 -1.0391 0.3857 -0.9174 12274TIP3 OH2 7720 5.665 6.861 11.836 0.1947 0.1319 -0.2423 12274TIP3 H1 7721 5.704 6.885 11.752 -1.4665 -0.1927 -1.1679 12274TIP3 H2 7722 5.682 6.767 11.844 -0.2739 0.0152 -0.5830 12275TIP3 OH2 7723 0.124 3.289 13.570 -0.1434 -0.0623 -0.2978 12275TIP3 H1 7724 0.122 3.287 13.474 -1.4444 2.2233 -0.3836 12275TIP3 H2 7725 0.038 3.256 13.596 -1.0987 2.4333 -0.0901 12276TIP3 OH2 7726 0.387 7.535 5.002 -0.1696 0.4073 0.4220 12276TIP3 H1 7727 0.467 7.586 4.993 -0.1232 0.5758 1.6737 12276TIP3 H2 7728 0.320 7.600 5.024 -0.5768 0.2123 -0.2068 12277TIP3 OH2 7729 0.236 2.296 10.640 -0.1286 -0.3763 -0.0036 12277TIP3 H1 7730 0.275 2.299 10.728 0.8070 -1.5471 -0.3412 12277TIP3 H2 7731 0.238 2.203 10.617 -1.2142 -0.1942 -0.9091 12278TIP3 OH2 7732 0.982 2.010 3.679 -0.0854 0.3651 -0.6041 12278TIP3 H1 7733 1.005 2.101 3.664 1.1816 0.4000 1.1979 12278TIP3 H2 7734 1.045 1.980 3.745 -0.2377 -1.9143 -1.4055 12279TIP3 OH2 7735 7.552 4.117 10.453 0.6179 0.3322 0.0465 12279TIP3 H1 7736 7.481 4.087 10.510 0.8768 -1.2456 -0.4104 12279TIP3 H2 7737 7.541 4.212 10.448 -1.0593 0.1831 0.4883 12280TIP3 OH2 7738 0.857 3.901 1.327 -0.3668 -0.1840 -0.1060 12280TIP3 H1 7739 0.867 3.844 1.403 -0.9070 -0.2079 -0.0457 12280TIP3 H2 7740 0.781 3.865 1.280 0.5875 -0.8056 -1.2223 12281TIP3 OH2 7741 10.614 4.560 1.813 0.3438 -0.6940 -0.0772 12281TIP3 H1 7742 10.584 4.565 1.722 -0.0800 -0.2366 0.0831 12281TIP3 H2 7743 10.611 4.650 1.844 -1.4382 -1.0716 0.9966 12282TIP3 OH2 7744 7.664 11.658 2.842 0.2405 0.4194 0.2475 12282TIP3 H1 7745 7.662 11.715 2.765 1.6363 -0.1985 -0.2693 12282TIP3 H2 7746 7.746 11.680 2.886 0.3446 -0.5164 0.5432 12283TIP3 OH2 7747 7.971 4.540 13.863 -0.1469 -0.5957 0.1757 12283TIP3 H1 7748 7.948 4.505 13.949 -1.5231 -0.0283 0.0525 12283TIP3 H2 7749 8.019 4.620 13.882 0.4266 -0.9897 0.4164 12284TIP3 OH2 7750 7.497 9.134 12.568 0.2488 -0.0938 -0.2022 12284TIP3 H1 7751 7.446 9.212 12.592 0.2130 -0.3959 0.7467 12284TIP3 H2 7752 7.431 9.065 12.557 0.2179 0.1425 -1.6870 12285TIP3 OH2 7753 4.426 1.820 11.920 -0.6254 -0.2682 -0.1510 12285TIP3 H1 7754 4.497 1.866 11.876 -1.2524 2.1645 1.2154 12285TIP3 H2 7755 4.356 1.816 11.855 0.0393 -0.9488 -0.8568 12286TIP3 OH2 7756 8.837 7.438 3.495 -0.2811 -0.3240 0.1180 12286TIP3 H1 7757 8.923 7.470 3.524 -0.2161 -1.4484 1.2807 12286TIP3 H2 7758 8.814 7.494 3.422 1.3954 0.0950 -0.1391 12287TIP3 OH2 7759 7.617 11.651 14.119 -0.3988 0.4468 0.4096 12287TIP3 H1 7760 7.572 11.667 14.202 -1.2930 -0.2029 0.0674 12287TIP3 H2 7761 7.587 11.564 14.092 1.4846 -0.2500 0.4235 12288TIP3 OH2 7762 10.286 1.828 12.286 0.1170 -0.5415 0.0526 12288TIP3 H1 7763 10.232 1.847 12.363 -1.4344 -3.2954 -0.2309 12288TIP3 H2 7764 10.369 1.796 12.322 0.2750 0.3878 0.5340 12289TIP3 OH2 7765 9.037 0.727 1.536 -0.4482 0.0301 -0.0150 12289TIP3 H1 7766 9.101 0.679 1.485 0.1290 0.5506 0.2087 12289TIP3 H2 7767 9.016 0.804 1.483 -0.9817 -0.1955 -0.1408 12290TIP3 OH2 7768 5.072 5.495 0.451 0.2534 -0.8164 0.4238 12290TIP3 H1 7769 4.998 5.507 0.511 0.0592 -1.7102 0.3839 12290TIP3 H2 7770 5.146 5.536 0.496 -0.0331 -0.8888 0.9804 12291TIP3 OH2 7771 6.207 5.643 10.035 0.4111 0.5072 0.4716 12291TIP3 H1 7772 6.199 5.616 10.127 0.3984 -0.9876 0.0613 12291TIP3 H2 7773 6.120 5.674 10.011 -0.4262 -1.8517 0.1780 12292TIP3 OH2 7774 4.640 0.119 15.346 0.4886 -0.4582 0.6494 12292TIP3 H1 7775 4.675 0.131 15.258 0.6935 0.1787 0.8143 12292TIP3 H2 7776 4.674 0.192 15.396 -0.2679 -0.3752 1.0655 12293TIP3 OH2 7777 8.583 3.165 1.388 0.3111 0.0554 0.2099 12293TIP3 H1 7778 8.551 3.078 1.409 -0.7492 0.1939 -0.7653 12293TIP3 H2 7779 8.613 3.200 1.472 0.6653 -1.1963 0.6260 12294TIP3 OH2 7780 5.787 1.687 12.513 -0.1183 0.1615 0.1963 12294TIP3 H1 7781 5.825 1.765 12.473 0.9446 -0.5894 -0.3024 12294TIP3 H2 7782 5.785 1.622 12.443 1.4506 -1.0711 1.2204 12295TIP3 OH2 7783 11.947 3.022 11.513 -0.0884 -0.0189 0.1370 12295TIP3 H1 7784 11.971 3.070 11.434 0.4313 0.7574 0.7525 12295TIP3 H2 7785 11.861 3.055 11.537 -1.0514 -1.5295 -1.0770 12296TIP3 OH2 7786 8.749 11.363 10.843 -0.4265 -0.1582 -0.5886 12296TIP3 H1 7787 8.779 11.443 10.800 -0.3390 -1.7449 -3.7287 12296TIP3 H2 7788 8.821 11.339 10.901 0.6411 0.6636 -1.5340 12297TIP3 OH2 7789 4.225 2.976 14.106 -0.0360 -0.0875 -0.3372 12297TIP3 H1 7790 4.181 3.059 14.092 0.8615 0.3754 -0.4659 12297TIP3 H2 7791 4.165 2.910 14.071 -0.3965 0.5674 -0.9698 12298TIP3 OH2 7792 10.881 9.323 13.482 -0.0668 -0.3958 -0.1801 12298TIP3 H1 7793 10.817 9.317 13.553 0.7053 1.8118 0.8042 12298TIP3 H2 7794 10.833 9.364 13.410 -0.4647 -1.3164 -0.4593 12299TIP3 OH2 7795 6.159 9.769 4.343 -0.1173 0.1342 -0.8725 12299TIP3 H1 7796 6.141 9.853 4.301 0.1448 0.2040 -0.8456 12299TIP3 H2 7797 6.113 9.774 4.427 -2.0789 -0.6559 -1.8142 12300TIP3 OH2 7798 8.874 7.159 4.550 0.2112 0.2523 -0.4116 12300TIP3 H1 7799 8.893 7.120 4.465 2.3724 0.1682 0.0636 12300TIP3 H2 7800 8.960 7.177 4.589 -0.7119 1.3968 1.2578 12301TIP3 OH2 7801 6.406 0.516 14.922 0.3057 -0.0435 -0.0338 12301TIP3 H1 7802 6.454 0.577 14.867 1.2658 -1.3206 -0.6636 12301TIP3 H2 7803 6.330 0.491 14.869 0.6175 -0.3869 -0.3292 12302TIP3 OH2 7804 11.998 5.939 5.153 0.1606 0.3786 -0.5323 12302TIP3 H1 7805 11.970 5.915 5.065 -1.8356 1.2197 -0.1724 12302TIP3 H2 7806 12.009 5.856 5.199 1.6250 -0.0862 -1.6396 12303TIP3 OH2 7807 11.386 10.811 1.844 -0.3714 -1.2242 0.4255 12303TIP3 H1 7808 11.400 10.906 1.851 1.5155 -1.5147 1.1927 12303TIP3 H2 7809 11.368 10.796 1.751 0.6556 -0.2508 0.0463 12304TIP3 OH2 7810 6.617 9.760 2.364 -0.0274 -0.3060 -0.2095 12304TIP3 H1 7811 6.683 9.714 2.416 -0.4291 -0.0766 0.5250 12304TIP3 H2 7812 6.544 9.774 2.425 0.2203 1.6502 -0.2948 12305TIP3 OH2 7813 2.362 3.364 15.123 0.6318 -0.1089 -0.6231 12305TIP3 H1 7814 2.285 3.330 15.168 -0.0831 1.5863 -0.4788 12305TIP3 H2 7815 2.391 3.437 15.179 1.6346 0.0169 -1.2855 12306TIP3 OH2 7816 11.457 8.616 3.192 0.9083 -0.2020 0.1340 12306TIP3 H1 7817 11.498 8.683 3.137 0.5326 0.8603 1.0968 12306TIP3 H2 7818 11.513 8.610 3.268 1.7388 -2.0853 -0.5742 12307TIP3 OH2 7819 8.888 12.021 11.102 -0.3718 0.3047 0.3945 12307TIP3 H1 7820 8.839 11.994 11.024 0.8571 -1.0605 0.0386 12307TIP3 H2 7821 8.871 12.115 11.109 -2.1411 0.0871 -0.3153 12308TIP3 OH2 7822 4.832 9.912 11.216 -0.2582 0.5245 -0.1942 12308TIP3 H1 7823 4.787 9.863 11.147 -0.2989 1.3455 -0.7663 12308TIP3 H2 7824 4.789 9.885 11.297 -1.5258 0.9942 -0.6838 12309TIP3 OH2 7825 11.765 8.738 2.854 -0.1468 -0.0377 -0.5089 12309TIP3 H1 7826 11.745 8.674 2.785 -1.0402 0.1342 -0.4300 12309TIP3 H2 7827 11.800 8.814 2.807 -0.2645 -0.1192 -0.7282 12310TIP3 OH2 7828 9.425 5.133 12.391 -0.2502 0.1173 -0.7313 12310TIP3 H1 7829 9.415 5.207 12.330 0.2882 -0.8598 -2.0473 12310TIP3 H2 7830 9.361 5.069 12.360 0.1156 -0.4415 -0.3247 12311TIP3 OH2 7831 8.046 5.133 3.896 0.0865 0.0927 0.2584 12311TIP3 H1 7832 8.037 5.180 3.814 0.5109 2.5724 1.5364 12311TIP3 H2 7833 8.141 5.132 3.913 -0.0854 0.8842 1.3768 12312TIP3 OH2 7834 10.941 3.576 0.587 0.0762 0.3073 0.1281 12312TIP3 H1 7835 10.896 3.571 0.671 -0.6823 -0.5081 -0.3141 12312TIP3 H2 7836 10.879 3.539 0.524 0.9866 0.0649 -0.6508 12313TIP3 OH2 7837 11.797 10.077 2.553 -0.1774 0.0392 0.0594 12313TIP3 H1 7838 11.838 10.113 2.632 1.0638 1.3536 -1.1283 12313TIP3 H2 7839 11.868 10.037 2.504 -0.8088 -0.1431 -0.7368 12314TIP3 OH2 7840 7.268 7.084 11.473 0.3018 -0.1384 0.0208 12314TIP3 H1 7841 7.267 7.011 11.536 0.1725 -0.2208 -0.0760 12314TIP3 H2 7842 7.335 7.059 11.410 -0.6860 -0.8467 -0.7928 12315TIP3 OH2 7843 7.365 9.187 11.772 0.2745 -0.1429 0.1165 12315TIP3 H1 7844 7.358 9.260 11.834 2.6201 -0.0340 0.3371 12315TIP3 H2 7845 7.321 9.114 11.817 -0.9525 0.7646 0.4509 12316TIP3 OH2 7846 1.463 4.164 3.684 0.2110 -0.1354 0.0270 12316TIP3 H1 7847 1.538 4.164 3.624 0.7123 0.4715 0.6404 12316TIP3 H2 7848 1.491 4.111 3.758 -0.0598 -0.1053 0.1536 12317TIP3 OH2 7849 1.988 7.854 10.349 -0.2905 0.1531 0.1399 12317TIP3 H1 7850 1.952 7.773 10.386 0.7893 -0.7705 -0.7164 12317TIP3 H2 7851 2.018 7.828 10.261 0.2421 1.4514 -0.0805 12318TIP3 OH2 7852 3.340 7.947 2.494 -0.5353 -0.5202 -0.6419 12318TIP3 H1 7853 3.330 8.043 2.491 0.4384 -0.4185 -1.0581 12318TIP3 H2 7854 3.301 7.922 2.578 1.3292 0.5422 0.6455 12319TIP3 OH2 7855 2.830 4.968 14.332 -0.3890 -0.4022 -0.2858 12319TIP3 H1 7856 2.738 4.986 14.314 -0.2547 1.7187 0.8350 12319TIP3 H2 7857 2.859 4.913 14.259 -1.9421 0.8607 -1.9463 12320TIP3 OH2 7858 9.481 1.215 12.888 -0.0463 -0.7412 0.0600 12320TIP3 H1 7859 9.454 1.202 12.979 -1.7441 -0.0441 -0.3106 12320TIP3 H2 7860 9.506 1.307 12.883 -1.0935 -0.4628 -0.4177 12321TIP3 OH2 7861 4.424 2.832 3.813 0.2361 0.0419 -0.1702 12321TIP3 H1 7862 4.454 2.794 3.731 0.9920 -0.3646 0.2852 12321TIP3 H2 7863 4.367 2.904 3.787 -0.0222 -0.4733 -1.0439 12322TIP3 OH2 7864 4.999 4.069 4.271 0.8315 -0.5938 0.6892 12322TIP3 H1 7865 4.996 4.083 4.176 -2.8816 2.5807 1.0064 12322TIP3 H2 7866 4.961 3.982 4.283 -0.2820 -0.3564 -0.7260 12323TIP3 OH2 7867 10.393 8.729 12.601 -0.0814 -0.1085 0.0249 12323TIP3 H1 7868 10.371 8.655 12.657 1.7044 -0.0495 0.8929 12323TIP3 H2 7869 10.421 8.798 12.662 0.7464 0.3746 -0.8684 12324TIP3 OH2 7870 2.236 2.491 15.374 -0.7380 0.3934 -0.2415 12324TIP3 H1 7871 2.212 2.413 15.324 0.3015 0.6409 -1.1659 12324TIP3 H2 7872 2.201 2.564 15.322 1.0394 0.6999 -1.0653 12325TIP3 OH2 7873 8.446 10.067 1.504 -0.4018 0.2473 -0.1999 12325TIP3 H1 7874 8.453 10.157 1.473 1.1861 0.9400 1.9847 12325TIP3 H2 7875 8.434 10.075 1.599 -0.4291 -1.8472 0.0146 12326TIP3 OH2 7876 12.036 11.562 0.191 0.1406 0.0970 -0.4801 12326TIP3 H1 7877 12.026 11.656 0.200 0.1738 -0.0281 1.1564 12326TIP3 H2 7878 12.114 11.551 0.136 -0.0397 1.0135 -0.9293 12327TIP3 OH2 7879 6.974 4.165 14.804 0.4369 0.6654 0.5010 12327TIP3 H1 7880 7.043 4.225 14.776 0.3208 0.4476 -0.2963 12327TIP3 H2 7881 6.980 4.091 14.743 -0.8594 0.9035 0.0476 12328TIP3 OH2 7882 7.630 6.154 11.317 0.0683 -0.0742 0.1276 12328TIP3 H1 7883 7.652 6.081 11.259 -0.6948 0.1074 -0.4058 12328TIP3 H2 7884 7.622 6.115 11.403 1.4595 -0.3085 0.1741 12329TIP3 OH2 7885 4.068 3.100 14.895 0.0200 -0.6721 -0.3219 12329TIP3 H1 7886 3.976 3.104 14.923 0.6116 1.4597 1.6269 12329TIP3 H2 7887 4.095 3.011 14.916 -1.0550 -0.7072 1.0551 12330TIP3 OH2 7888 7.905 1.683 2.863 -0.7841 -0.2065 0.1521 12330TIP3 H1 7889 7.818 1.680 2.824 -0.7646 2.7831 -0.2922 12330TIP3 H2 7890 7.918 1.774 2.888 1.9840 -0.6804 0.7947 12331TIP3 OH2 7891 8.654 10.119 4.799 -0.6254 -0.4592 -0.9269 12331TIP3 H1 7892 8.646 10.024 4.806 0.3864 -0.8263 -3.4675 12331TIP3 H2 7893 8.747 10.135 4.783 -0.3691 1.2189 1.5845 12332TIP3 OH2 7894 11.293 6.182 4.692 -0.0814 0.0756 0.1236 12332TIP3 H1 7895 11.217 6.239 4.688 -0.5831 -0.6229 -1.9274 12332TIP3 H2 7896 11.265 6.107 4.744 -1.1554 -0.5820 -1.3231 12333TIP3 OH2 7897 2.905 9.942 4.066 -0.4867 0.1065 0.0090 12333TIP3 H1 7898 2.812 9.931 4.044 -0.3093 0.4000 -0.9082 12333TIP3 H2 7899 2.914 10.033 4.092 -0.3160 0.2797 -0.6393 12334TIP3 OH2 7900 6.101 5.035 14.823 0.1064 -0.3807 0.2605 12334TIP3 H1 7901 6.112 5.069 14.734 -0.6096 -0.1517 0.2552 12334TIP3 H2 7902 6.133 5.105 14.879 2.3412 -1.2454 0.1567 12335TIP3 OH2 7903 5.877 6.218 3.081 0.6087 0.2266 -0.1049 12335TIP3 H1 7904 5.943 6.191 3.144 -0.3046 -1.4875 0.1748 12335TIP3 H2 7905 5.797 6.231 3.133 0.8828 3.4777 -0.2334 12336TIP3 OH2 7906 2.359 1.076 5.262 -0.2303 0.3420 0.6447 12336TIP3 H1 7907 2.445 1.038 5.246 -0.8805 -0.2878 -1.7341 12336TIP3 H2 7908 2.316 1.015 5.322 -0.1913 -1.1806 -0.8049 12337TIP3 OH2 7909 0.603 3.709 12.027 0.0010 -0.0305 -0.1100 12337TIP3 H1 7910 0.670 3.693 12.094 0.9013 0.7347 -0.8055 12337TIP3 H2 7911 0.588 3.624 11.986 -0.9400 -0.6264 1.3744 12338TIP3 OH2 7912 5.687 6.231 15.245 -0.2177 0.2816 0.4129 12338TIP3 H1 7913 5.632 6.268 15.176 0.4748 -0.9509 -0.8535 12338TIP3 H2 7914 5.643 6.149 15.268 0.5596 -0.2538 0.0488 12339TIP3 OH2 7915 0.660 5.402 3.812 0.2799 1.1841 -0.2627 12339TIP3 H1 7916 0.729 5.350 3.771 0.2995 0.8315 0.2117 12339TIP3 H2 7917 0.600 5.338 3.848 1.2627 1.4208 1.9753 12340TIP3 OH2 7918 7.716 10.315 0.112 -0.0856 -0.6809 -0.6271 12340TIP3 H1 7919 7.657 10.263 0.167 1.3919 -0.1219 1.6142 12340TIP3 H2 7920 7.682 10.404 0.118 -0.6228 -0.8085 -1.6465 12341TIP3 OH2 7921 7.468 0.721 1.347 -0.2477 0.6101 0.6623 12341TIP3 H1 7922 7.512 0.805 1.365 0.0096 0.8091 -0.8172 12341TIP3 H2 7923 7.533 0.669 1.300 -0.3958 -0.4630 1.5878 12342TIP3 OH2 7924 4.735 0.079 10.219 0.2942 0.1901 -0.0615 12342TIP3 H1 7925 4.660 0.112 10.268 1.2910 1.3079 0.7838 12342TIP3 H2 7926 4.698 0.048 10.136 -1.5295 -2.3495 1.5867 12343TIP3 OH2 7927 8.700 3.596 3.112 0.2899 0.1725 0.5038 12343TIP3 H1 7928 8.663 3.532 3.172 0.7847 0.0061 0.6387 12343TIP3 H2 7929 8.657 3.579 3.028 0.3927 -0.3072 0.5498 12344TIP3 OH2 7930 10.762 5.425 0.436 -0.3758 0.4272 -0.4524 12344TIP3 H1 7931 10.805 5.339 0.440 0.2807 0.7937 1.8756 12344TIP3 H2 7932 10.752 5.443 0.342 1.9115 -0.9875 -1.0424 12345TIP3 OH2 7933 10.563 10.658 1.248 0.1987 -0.3645 -0.3198 12345TIP3 H1 7934 10.478 10.644 1.290 1.0658 0.2817 1.7757 12345TIP3 H2 7935 10.544 10.714 1.173 -1.4380 -1.6758 -0.9396 12346TIP3 OH2 7936 1.134 1.903 2.576 0.0048 0.0947 1.0871 12346TIP3 H1 7937 1.088 1.850 2.641 -0.2797 -0.3986 0.4954 12346TIP3 H2 7938 1.195 1.842 2.535 0.0823 0.3677 0.7959 12347TIP3 OH2 7939 8.931 2.654 4.214 0.2736 0.0063 -0.3596 12347TIP3 H1 7940 8.858 2.593 4.199 0.0304 -0.3329 1.8897 12347TIP3 H2 7941 9.000 2.624 4.155 -1.5716 0.7860 -3.1434 12348TIP3 OH2 7942 4.624 0.089 11.674 0.7145 0.3306 -0.3066 12348TIP3 H1 7943 4.551 0.130 11.720 0.5883 -1.0193 0.7395 12348TIP3 H2 7944 4.698 0.096 11.734 0.5845 -1.3258 0.0791 12349TIP3 OH2 7945 9.485 1.403 13.096 -0.2177 0.1947 0.9286 12349TIP3 H1 7946 9.578 1.412 13.113 0.0491 -2.3442 1.1270 12349TIP3 H2 7947 9.444 1.469 13.152 1.3655 0.2429 2.0776 12350TIP3 OH2 7948 6.931 4.681 1.984 0.0653 -0.1391 0.6081 12350TIP3 H1 7949 6.922 4.743 2.057 -0.1557 0.5979 -0.0235 12350TIP3 H2 7950 6.965 4.734 1.913 -0.7619 -0.5998 -0.1481 12351TIP3 OH2 7951 8.246 10.657 12.753 -0.4427 -0.1049 -0.4832 12351TIP3 H1 7952 8.201 10.692 12.830 1.1773 1.6313 -0.2447 12351TIP3 H2 7953 8.252 10.563 12.769 -3.1923 -0.2993 -0.1679 12352TIP3 OH2 7954 0.031 5.179 12.705 -0.3650 -0.8030 -0.9216 12352TIP3 H1 7955 12.085 5.196 12.641 -0.0074 -1.6310 -1.5576 12352TIP3 H2 7956 12.111 5.138 12.779 -0.6809 -0.5279 -0.9574 12353TIP3 OH2 7957 11.672 3.121 3.176 0.0396 0.2182 -0.4016 12353TIP3 H1 7958 11.591 3.167 3.157 -0.7109 -0.9502 -0.1570 12353TIP3 H2 7959 11.650 3.064 3.250 1.1120 -0.0591 -0.2748 12354TIP3 OH2 7960 5.673 6.981 10.382 0.1967 0.4724 0.5645 12354TIP3 H1 7961 5.662 6.886 10.388 3.3011 -0.1024 -0.7405 12354TIP3 H2 7962 5.729 7.003 10.457 -0.1999 1.2439 0.6446 12355TIP3 OH2 7963 0.336 7.694 11.035 -0.0627 -0.3630 0.4877 12355TIP3 H1 7964 0.362 7.620 11.091 -0.3471 0.6916 2.1045 12355TIP3 H2 7965 0.243 7.706 11.054 -0.0609 0.2928 0.0907 12356TIP3 OH2 7966 3.066 10.492 0.821 -0.6991 0.1091 0.0262 12356TIP3 H1 7967 3.157 10.517 0.810 -0.4233 -0.8002 0.1618 12356TIP3 H2 7968 3.017 10.574 0.814 -0.2127 0.2406 -3.6443 12357TIP3 OH2 7969 10.285 8.656 10.630 -0.6410 0.0931 0.2071 12357TIP3 H1 7970 10.310 8.669 10.721 0.3129 0.4711 -0.0944 12357TIP3 H2 7971 10.320 8.569 10.607 -0.1435 0.3509 -0.0317 12358TIP3 OH2 7972 7.046 11.282 3.924 -0.8976 0.3624 0.2969 12358TIP3 H1 7973 7.022 11.226 3.999 0.2967 -0.4666 0.0832 12358TIP3 H2 7974 7.010 11.236 3.848 -0.5003 0.2330 0.1858 12359TIP3 OH2 7975 8.824 8.870 15.370 0.2483 0.0245 0.2593 12359TIP3 H1 7976 8.780 8.948 15.334 -0.9959 -0.2924 1.0332 12359TIP3 H2 7977 8.876 8.904 15.444 -1.6563 -0.0602 1.7092 12360TIP3 OH2 7978 6.043 5.953 11.038 -0.4281 -0.5538 -0.2665 12360TIP3 H1 7979 5.997 6.020 10.988 0.6620 0.2087 -0.2800 12360TIP3 H2 7980 6.097 5.907 10.973 0.5873 0.0936 0.0875 12361TIP3 OH2 7981 1.357 0.510 12.427 -0.8709 0.3823 -0.1895 12361TIP3 H1 7982 1.262 0.515 12.436 -0.9760 0.2616 -1.2186 12361TIP3 H2 7983 1.372 0.449 12.356 0.0261 -0.6651 0.8562 12362TIP3 OH2 7984 8.367 0.873 12.183 0.1821 -0.1504 -0.1301 12362TIP3 H1 7985 8.430 0.872 12.256 -1.0036 0.1012 0.9291 12362TIP3 H2 7986 8.407 0.931 12.118 1.2474 -0.3440 0.3313 12363TIP3 OH2 7987 0.957 0.271 14.906 0.2677 -0.5844 0.3742 12363TIP3 H1 7988 1.021 0.226 14.850 -0.2235 -1.0959 0.2103 12363TIP3 H2 7989 0.891 0.303 14.845 -1.5394 -3.2124 0.7979 12364TIP3 OH2 7990 3.291 10.619 3.107 0.1515 0.2451 -0.1100 12364TIP3 H1 7991 3.368 10.563 3.120 0.2905 0.3254 -0.6084 12364TIP3 H2 7992 3.254 10.590 3.024 0.1941 0.8622 -0.3461 12365TIP3 OH2 7993 11.555 5.796 13.763 -0.2213 0.2546 -0.5173 12365TIP3 H1 7994 11.616 5.737 13.718 -0.5023 -0.3031 -0.1810 12365TIP3 H2 7995 11.517 5.849 13.692 1.1613 1.1117 -0.6530 12366TIP3 OH2 7996 1.479 6.191 1.459 0.1440 0.1476 -0.0697 12366TIP3 H1 7997 1.388 6.207 1.436 -0.3606 0.2489 1.8606 12366TIP3 H2 7998 1.521 6.169 1.376 -1.2519 1.7757 -1.2634 12367TIP3 OH2 7999 8.337 9.941 11.414 0.5997 0.1107 -0.3672 12367TIP3 H1 8000 8.292 9.955 11.331 -0.7233 -0.5927 0.1944 12367TIP3 H2 8001 8.355 10.029 11.448 -2.1709 0.5124 0.3051 12368TIP3 OH2 8002 8.666 3.120 12.987 -0.2219 -0.1761 0.1217 12368TIP3 H1 8003 8.693 3.046 12.933 -0.3293 1.0977 -1.8153 12368TIP3 H2 8004 8.745 3.144 13.036 -0.4504 -2.1121 1.5426 12369TIP3 OH2 8005 9.666 1.496 4.920 -0.2669 0.1497 0.2374 12369TIP3 H1 8006 9.761 1.495 4.932 -0.1512 2.7797 0.2259 12369TIP3 H2 8007 9.635 1.416 4.962 1.6217 0.9988 3.6357 12370TIP3 OH2 8008 3.984 11.032 4.684 -0.4590 0.4833 0.6600 12370TIP3 H1 8009 3.888 11.034 4.684 -0.4565 0.6115 0.7684 12370TIP3 H2 8010 4.010 11.113 4.728 -0.3143 0.0444 1.4055 12371TIP3 OH2 8011 6.923 11.786 12.868 -0.0637 0.7079 -0.4123 12371TIP3 H1 8012 6.959 11.703 12.836 -0.7307 0.3736 -0.3256 12371TIP3 H2 8013 6.968 11.802 12.950 -1.9342 -1.0843 1.0807 12372TIP3 OH2 8014 9.829 6.491 12.590 0.9032 0.6495 -0.4405 12372TIP3 H1 8015 9.871 6.569 12.554 0.6068 0.2225 -1.7627 12372TIP3 H2 8016 9.865 6.483 12.678 1.7584 1.6577 -0.6767 12373TIP3 OH2 8017 9.350 7.380 3.788 0.4674 -0.0491 0.5110 12373TIP3 H1 8018 9.412 7.313 3.815 0.3313 -0.2208 0.4001 12373TIP3 H2 8019 9.352 7.377 3.692 2.0578 1.5722 0.4389 12374TIP3 OH2 8020 10.987 0.916 10.756 0.4753 0.4566 -0.3763 12374TIP3 H1 8021 10.992 0.835 10.704 1.7920 0.8553 -0.9021 12374TIP3 H2 8022 10.970 0.984 10.691 0.9302 0.8052 -0.1279 12375TIP3 OH2 8023 11.075 3.108 13.029 -0.4524 -0.4440 -0.2960 12375TIP3 H1 8024 11.118 3.037 13.076 0.8078 0.4061 -0.1035 12375TIP3 H2 8025 11.070 3.078 12.938 1.0742 -0.3564 -0.4268 12376TIP3 OH2 8026 8.935 10.063 0.714 0.1624 -0.4250 -0.7743 12376TIP3 H1 8027 8.856 10.110 0.738 -0.1847 -2.3346 2.3880 12376TIP3 H2 8028 9.002 10.095 0.776 0.9520 -1.2039 -1.1951 12377TIP3 OH2 8029 11.290 10.512 11.369 0.4254 0.1344 -0.0274 12377TIP3 H1 8030 11.326 10.456 11.438 -0.2499 0.2725 0.4475 12377TIP3 H2 8031 11.365 10.558 11.333 1.0415 -1.2251 -0.5809 12378TIP3 OH2 8032 6.442 1.632 2.762 0.4658 0.5136 -0.1677 12378TIP3 H1 8033 6.375 1.599 2.702 -0.3120 1.2262 0.2706 12378TIP3 H2 8034 6.441 1.570 2.835 -0.6486 1.2040 0.4316 12379TIP3 OH2 8035 2.324 3.284 11.789 -0.1643 -0.0498 -0.0327 12379TIP3 H1 8036 2.403 3.236 11.764 0.6766 1.5794 -0.6508 12379TIP3 H2 8037 2.277 3.296 11.707 0.1183 0.9906 -0.0549 12380TIP3 OH2 8038 1.184 10.633 0.713 0.5071 -0.1137 -0.2325 12380TIP3 H1 8039 1.264 10.683 0.698 3.4369 -3.7801 1.6003 12380TIP3 H2 8040 1.179 10.572 0.640 0.2265 -0.9254 0.4569 12381TIP3 OH2 8041 2.940 9.038 4.420 0.1201 -0.2922 0.3112 12381TIP3 H1 8042 2.877 8.976 4.382 -0.9048 0.2369 1.0925 12381TIP3 H2 8043 3.022 9.020 4.374 -0.7374 -0.6070 -1.1600 12382TIP3 OH2 8044 8.797 4.597 3.469 0.5064 0.0279 -0.6075 12382TIP3 H1 8045 8.807 4.690 3.489 -1.7617 0.2979 -0.4660 12382TIP3 H2 8046 8.708 4.576 3.496 1.5087 -2.6450 1.0079 12383TIP3 OH2 8047 7.602 11.041 5.422 -0.1944 0.1369 0.2914 12383TIP3 H1 8048 7.610 11.121 5.371 1.5684 -0.4980 -0.5289 12383TIP3 H2 8049 7.683 11.038 5.474 -0.2977 -1.0142 0.4158 12384TIP3 OH2 8050 10.127 7.220 3.958 -0.1731 0.1859 -0.1861 12384TIP3 H1 8051 10.063 7.289 3.940 -0.6256 -0.2804 -0.3846 12384TIP3 H2 8052 10.074 7.142 3.975 0.3325 -0.1052 0.0859 12385TIP3 OH2 8053 8.946 2.272 10.108 0.1500 -0.0972 1.0543 12385TIP3 H1 8054 8.974 2.294 10.196 2.2887 2.0932 -0.0488 12385TIP3 H2 8055 9.006 2.202 10.080 -0.2886 -0.5349 1.2004 12386TIP3 OH2 8056 11.497 2.833 6.049 -0.0124 -0.5529 0.0383 12386TIP3 H1 8057 11.440 2.758 6.034 -0.3942 -0.2629 0.0349 12386TIP3 H2 8058 11.459 2.878 6.124 -0.9020 0.7076 -1.1141 12387TIP3 OH2 8059 11.382 0.639 12.647 0.1988 0.2361 -0.7328 12387TIP3 H1 8060 11.413 0.630 12.737 0.0653 -3.5206 -0.8914 12387TIP3 H2 8061 11.294 0.676 12.656 -0.0473 -0.6124 0.7883 12388TIP3 OH2 8062 3.406 2.377 14.693 -0.7957 -0.2912 -0.3258 12388TIP3 H1 8063 3.322 2.344 14.726 -0.7756 1.2028 1.3426 12388TIP3 H2 8064 3.382 2.456 14.644 -0.6634 -1.6847 -2.7932 12389TIP3 OH2 8065 10.022 8.620 15.393 0.4383 0.1237 0.5919 12389TIP3 H1 8066 10.040 8.538 15.439 1.0956 -0.5730 -0.8282 12389TIP3 H2 8067 10.013 8.594 15.301 0.8898 1.6747 0.0822 12390TIP3 OH2 8068 9.433 3.254 3.613 -0.2854 0.8033 -0.2149 12390TIP3 H1 8069 9.368 3.244 3.544 0.7910 -2.7535 -0.9460 12390TIP3 H2 8070 9.479 3.170 3.615 2.3023 2.0875 2.2855 12391TIP3 OH2 8071 9.305 5.319 10.747 0.6149 -0.2664 0.2890 12391TIP3 H1 8072 9.401 5.320 10.744 0.6640 -2.0221 0.0293 12391TIP3 H2 8073 9.284 5.353 10.834 1.5894 -1.8384 1.1908 12392TIP3 OH2 8074 2.289 6.303 5.623 0.1475 -0.3873 -0.0061 12392TIP3 H1 8075 2.202 6.298 5.582 0.1926 1.0962 -0.3483 12392TIP3 H2 8076 2.333 6.223 5.596 0.4328 0.7772 -3.5724 12393TIP3 OH2 8077 7.856 8.735 8.880 0.0245 -0.4611 0.8806 12393TIP3 H1 8078 7.782 8.753 8.938 2.4221 0.1699 3.9985 12393TIP3 H2 8079 7.848 8.799 8.810 -1.9798 0.0252 1.4985 12394TIP3 OH2 8080 10.797 3.511 4.592 0.1965 0.0610 -0.1916 12394TIP3 H1 8081 10.856 3.584 4.614 1.3985 -0.7204 -0.7127 12394TIP3 H2 8082 10.720 3.553 4.556 0.0135 1.1689 1.3655 12395TIP3 OH2 8083 11.316 1.853 14.087 -0.3885 -0.1967 -1.4047 12395TIP3 H1 8084 11.254 1.923 14.069 -0.7529 -0.1406 -0.0286 12395TIP3 H2 8085 11.398 1.899 14.107 -1.0216 -0.0268 1.0937 12396TIP3 OH2 8086 2.317 2.005 5.040 -0.3629 0.6704 -0.7250 12396TIP3 H1 8087 2.408 2.006 5.070 -1.0641 3.2532 1.8600 12396TIP3 H2 8088 2.323 2.015 4.945 2.0371 0.2736 -0.6870 12397TIP3 OH2 8089 4.230 10.793 9.422 -0.9230 -0.2237 -0.1823 12397TIP3 H1 8090 4.316 10.811 9.383 -0.8560 -1.1368 -0.4913 12397TIP3 H2 8091 4.212 10.702 9.397 -0.9239 -0.8230 1.8358 12398TIP3 OH2 8092 1.552 10.503 11.315 0.1082 -0.3855 -0.7473 12398TIP3 H1 8093 1.482 10.440 11.332 0.3583 -0.6568 -0.7262 12398TIP3 H2 8094 1.618 10.484 11.382 -0.2186 0.5043 -0.1449 12399TIP3 OH2 8095 5.155 8.560 12.047 0.5892 -0.0001 -0.1043 12399TIP3 H1 8096 5.122 8.503 12.116 2.0452 0.2902 0.8836 12399TIP3 H2 8097 5.242 8.525 12.026 1.0790 1.2026 -0.1936 12400TIP3 OH2 8098 0.338 1.352 14.780 -0.8253 0.2041 -0.2834 12400TIP3 H1 8099 0.403 1.386 14.842 -1.2611 -2.9804 2.2394 12400TIP3 H2 8100 0.387 1.338 14.699 1.1378 -0.0322 0.8727 12401TIP3 OH2 8101 8.406 2.971 11.118 0.1433 -0.3593 -0.0390 12401TIP3 H1 8102 8.333 2.910 11.131 0.1327 -0.3102 0.1259 12401TIP3 H2 8103 8.414 2.977 11.022 -0.3411 -0.0418 -0.0635 12402TIP3 OH2 8104 3.423 3.588 10.870 -0.0145 -0.3794 -0.0574 12402TIP3 H1 8105 3.413 3.502 10.830 -0.0554 -0.5990 0.4197 12402TIP3 H2 8106 3.515 3.592 10.897 -0.4022 -0.9936 1.5114 12403TIP3 OH2 8107 8.045 8.256 14.681 0.0305 -0.6742 -0.3828 12403TIP3 H1 8108 8.095 8.237 14.759 0.5374 0.1517 -0.4966 12403TIP3 H2 8109 7.956 8.271 14.712 0.6920 2.1499 0.4023 12404TIP3 OH2 8110 6.776 10.548 5.456 -0.0611 -0.1401 -0.0904 12404TIP3 H1 8111 6.714 10.616 5.428 0.3824 0.4487 0.3323 12404TIP3 H2 8112 6.722 10.469 5.464 -0.4847 0.0319 -1.1057 12405TIP3 OH2 8113 11.651 11.799 5.146 -0.2375 -0.2067 0.4831 12405TIP3 H1 8114 11.617 11.724 5.194 2.8714 -2.2084 -0.1425 12405TIP3 H2 8115 11.684 11.859 5.214 -0.9039 -0.3641 0.9479 12406TIP3 OH2 8116 6.947 11.312 10.612 0.4518 -0.9186 0.2945 12406TIP3 H1 8117 6.928 11.393 10.564 -0.4083 -1.3759 -0.1565 12406TIP3 H2 8118 7.039 11.295 10.593 0.8519 0.3231 0.9687 12407TIP3 OH2 8119 10.592 5.151 12.840 0.0483 0.7409 0.0821 12407TIP3 H1 8120 10.631 5.086 12.898 -0.0039 -0.0889 -0.7983 12407TIP3 H2 8121 10.666 5.191 12.795 0.1160 1.6256 0.9319 12408TIP3 OH2 8122 5.342 11.014 10.623 -0.3201 -0.1355 0.1913 12408TIP3 H1 8123 5.436 11.022 10.639 -0.5265 1.1301 0.8817 12408TIP3 H2 8124 5.326 10.919 10.624 1.1768 -0.4602 -1.4843 12409TIP3 OH2 8125 7.730 1.604 13.068 0.2657 -0.2660 -0.1198 12409TIP3 H1 8126 7.726 1.535 13.134 1.5177 0.1518 0.4358 12409TIP3 H2 8127 7.800 1.577 13.009 1.8646 1.2325 0.9959 12410TIP3 OH2 8128 3.097 7.172 14.526 -0.5462 -0.0352 -0.0419 12410TIP3 H1 8129 3.115 7.259 14.560 -1.4058 0.2451 -0.2761 12410TIP3 H2 8130 3.011 7.150 14.561 -0.6305 -0.5067 -0.5369 12411TIP3 OH2 8131 8.857 4.494 15.055 -0.3679 -0.8865 -0.2280 12411TIP3 H1 8132 8.891 4.414 15.014 1.1239 -0.5747 0.3218 12411TIP3 H2 8133 8.931 4.528 15.105 -1.5165 -0.1277 1.0171 12412TIP3 OH2 8134 5.952 4.542 14.038 0.5065 0.3510 -0.3836 12412TIP3 H1 8135 5.961 4.540 13.942 -1.5018 -0.7132 -0.5956 12412TIP3 H2 8136 6.041 4.533 14.070 1.0710 -1.1150 -2.1676 12413TIP3 OH2 8137 8.035 0.598 11.760 -0.1341 -0.4228 -0.0469 12413TIP3 H1 8138 8.023 0.575 11.668 -1.3078 0.4652 -0.1309 12413TIP3 H2 8139 7.952 0.576 11.801 -0.7441 2.0786 0.1822 12414TIP3 OH2 8140 5.320 11.189 12.485 -0.0439 -0.2135 0.9528 12414TIP3 H1 8141 5.264 11.237 12.546 0.2839 0.2821 0.8800 12414TIP3 H2 8142 5.393 11.250 12.468 0.5089 -0.8342 1.0467 12415TIP3 OH2 8143 10.459 1.076 1.613 0.0320 -0.1970 -0.1822 12415TIP3 H1 8144 10.461 1.168 1.586 2.1886 -1.0592 -3.5039 12415TIP3 H2 8145 10.408 1.032 1.545 2.1938 -1.9277 -0.8102 12416TIP3 OH2 8146 4.279 2.124 0.782 -0.3657 0.2054 -0.4513 12416TIP3 H1 8147 4.306 2.150 0.871 0.7509 -1.0767 -0.3828 12416TIP3 H2 8148 4.250 2.206 0.742 3.8835 1.9366 -0.5737 12417TIP3 OH2 8149 1.401 1.793 11.181 -0.0173 0.2399 -0.4416 12417TIP3 H1 8150 1.447 1.710 11.189 1.6877 1.0587 -1.2580 12417TIP3 H2 8151 1.323 1.783 11.235 1.2356 -1.1372 1.2118 12418TIP3 OH2 8152 9.517 11.207 14.199 -0.0032 0.2325 0.3730 12418TIP3 H1 8153 9.452 11.141 14.174 1.0601 0.0504 -2.3409 12418TIP3 H2 8154 9.478 11.290 14.175 0.4503 0.1653 -0.6936 12419TIP3 OH2 8155 1.617 9.315 12.929 0.0675 -0.0860 0.1219 12419TIP3 H1 8156 1.566 9.258 12.872 -0.2898 0.9908 -0.6666 12419TIP3 H2 8157 1.551 9.373 12.969 0.1854 -1.3118 2.2931 12420TIP3 OH2 8158 11.861 10.763 12.599 -0.6156 0.0869 -0.0661 12420TIP3 H1 8159 11.936 10.714 12.633 1.1035 1.7929 -1.1892 12420TIP3 H2 8160 11.803 10.772 12.674 0.7366 -0.5188 1.1077 12421TIP3 OH2 8161 7.381 8.831 12.296 0.1951 0.0860 0.2416 12421TIP3 H1 8162 7.361 8.744 12.261 0.8164 -0.4851 1.2857 12421TIP3 H2 8163 7.406 8.882 12.218 -0.0296 -0.6985 -0.3611 12422TIP3 OH2 8164 2.002 3.310 5.087 -0.1656 -0.5546 -0.1094 12422TIP3 H1 8165 2.086 3.292 5.130 -0.4759 -0.8568 0.3743 12422TIP3 H2 8166 1.996 3.242 5.019 -1.2414 -2.2448 1.5852 12423TIP3 OH2 8167 0.953 1.194 12.315 -0.3480 0.3804 0.7989 12423TIP3 H1 8168 0.931 1.124 12.255 1.7400 -0.8715 1.4130 12423TIP3 H2 8169 0.954 1.153 12.401 0.5734 1.2210 1.2127 12424TIP3 OH2 8170 1.333 6.235 0.685 -0.4365 0.8860 -0.1208 12424TIP3 H1 8171 1.372 6.256 0.770 -0.1418 0.3702 -0.1242 12424TIP3 H2 8172 1.353 6.312 0.630 0.2065 0.8154 0.0015 12425TIP3 OH2 8173 5.140 1.857 15.318 -0.9860 -0.6327 0.2369 12425TIP3 H1 8174 5.202 1.853 15.390 -0.8916 2.3030 0.4701 12425TIP3 H2 8175 5.190 1.832 15.240 0.5253 1.4357 0.4614 12426TIP3 OH2 8176 7.240 9.571 10.489 -0.3487 -0.0131 0.5054 12426TIP3 H1 8177 7.208 9.615 10.568 -0.4811 -1.2908 1.1935 12426TIP3 H2 8178 7.175 9.503 10.472 0.2566 -0.4661 -0.0529 12427TIP3 OH2 8179 7.043 9.690 4.742 -0.2037 0.7141 -0.0979 12427TIP3 H1 8180 7.099 9.674 4.666 -1.4390 1.8814 -1.3060 12427TIP3 H2 8181 7.005 9.777 4.726 -2.8550 -0.2836 0.3199 12428TIP3 OH2 8182 0.202 11.838 1.518 0.0337 -0.0992 -0.1955 12428TIP3 H1 8183 0.189 11.917 1.465 -2.4524 -0.8802 -0.8827 12428TIP3 H2 8184 0.154 11.770 1.471 0.8670 -1.7043 1.1703 12429TIP3 OH2 8185 11.835 4.284 11.956 0.1756 -0.7914 0.3094 12429TIP3 H1 8186 11.924 4.253 11.938 0.5888 0.4127 0.1327 12429TIP3 H2 8187 11.809 4.327 11.874 0.7937 1.8780 1.4018 12430TIP3 OH2 8188 3.080 0.925 0.238 0.3643 -1.1383 0.0164 12430TIP3 H1 8189 3.082 0.896 0.146 0.6701 -1.1532 0.0262 12430TIP3 H2 8190 2.996 0.894 0.271 -0.3767 0.0708 -0.6495 12431TIP3 OH2 8191 1.446 9.846 13.877 0.2667 0.1791 0.4212 12431TIP3 H1 8192 1.375 9.782 13.880 -0.1615 0.4413 -2.1377 12431TIP3 H2 8193 1.502 9.817 13.805 -0.1889 2.8183 -1.1547 12432TIP3 OH2 8194 10.825 6.802 2.338 -0.4848 0.1518 -0.0067 12432TIP3 H1 8195 10.808 6.834 2.249 -1.9458 -0.7280 -0.0689 12432TIP3 H2 8196 10.911 6.760 2.331 -0.3219 0.5890 -0.8693 12433TIP3 OH2 8197 9.684 4.739 12.230 -0.4594 0.3059 -0.0845 12433TIP3 H1 8198 9.663 4.708 12.142 -1.3373 0.1571 0.1720 12433TIP3 H2 8199 9.779 4.752 12.229 -0.4141 -0.0589 -0.9355 12434TIP3 OH2 8200 1.515 2.769 12.922 -0.8109 -0.0053 -0.0303 12434TIP3 H1 8201 1.590 2.816 12.886 -0.2071 -0.0050 1.1795 12434TIP3 H2 8202 1.520 2.682 12.882 -0.5648 0.2062 -0.4708 12435TIP3 OH2 8203 5.778 9.069 13.526 -0.4162 -0.0031 0.6838 12435TIP3 H1 8204 5.720 9.063 13.601 -2.9192 0.2143 -1.1296 12435TIP3 H2 8205 5.736 9.132 13.467 0.6789 -1.2089 -1.5358 12436TIP3 OH2 8206 0.224 11.414 12.538 -0.0069 -0.4854 -0.4154 12436TIP3 H1 8207 0.173 11.336 12.515 -0.4867 -0.5620 0.8406 12436TIP3 H2 8208 0.158 11.481 12.555 0.2841 -0.5324 1.0339 12437TIP3 OH2 8209 1.197 4.142 3.550 -0.2697 0.4771 0.2767 12437TIP3 H1 8210 1.142 4.198 3.494 1.4422 1.4549 -0.4963 12437TIP3 H2 8211 1.185 4.054 3.513 -1.0582 0.7122 -0.0682 12438TIP3 OH2 8212 8.604 11.019 9.535 0.1567 0.5739 -0.0310 12438TIP3 H1 8213 8.607 10.953 9.465 -1.1570 1.5641 -1.0521 12438TIP3 H2 8214 8.535 10.989 9.594 1.3258 -0.3121 0.9757 12439TIP3 OH2 8215 4.456 4.790 11.285 0.4193 0.0271 -0.5085 12439TIP3 H1 8216 4.376 4.745 11.310 -0.4283 1.4856 -0.4903 12439TIP3 H2 8217 4.430 4.848 11.214 1.9179 -0.9609 -1.9491 12440TIP3 OH2 8218 7.654 9.382 2.249 -0.2535 0.3925 -0.3149 12440TIP3 H1 8219 7.626 9.292 2.267 1.9813 -0.2766 0.1432 12440TIP3 H2 8220 7.716 9.374 2.176 0.9607 1.3453 0.5556 12441TIP3 OH2 8221 8.055 9.149 11.724 -0.1351 0.1353 -1.0586 12441TIP3 H1 8222 8.139 9.144 11.770 -0.2207 3.7380 -0.2652 12441TIP3 H2 8223 7.997 9.092 11.774 1.3265 -0.9424 -0.5085 12442TIP3 OH2 8224 7.739 9.847 1.347 0.2602 -0.2478 0.1351 12442TIP3 H1 8225 7.766 9.755 1.356 0.4817 -0.2241 -0.2559 12442TIP3 H2 8226 7.648 9.848 1.378 -0.2705 -0.9115 -1.3204 12443TIP3 OH2 8227 12.118 4.653 5.951 0.3034 -0.0622 0.0132 12443TIP3 H1 8228 0.003 4.709 6.027 -1.0252 -1.1869 1.0442 12443TIP3 H2 8229 12.110 4.564 5.987 -0.2473 -0.6328 -1.4276 12444TIP3 OH2 8230 9.988 5.464 13.838 0.2165 0.5845 0.4323 12444TIP3 H1 8231 10.035 5.396 13.888 -1.0375 -0.6114 0.0463 12444TIP3 H2 8232 9.896 5.446 13.855 -0.3097 -0.1949 -2.6620 12445TIP3 OH2 8233 5.741 5.252 15.257 0.4227 0.0062 0.4277 12445TIP3 H1 8234 5.765 5.163 15.281 0.7895 0.2166 0.8564 12445TIP3 H2 8235 5.788 5.307 15.319 3.2175 0.6993 -2.0355 12446TIP3 OH2 8236 11.953 4.728 4.598 -0.4371 0.5788 -0.4744 12446TIP3 H1 8237 12.005 4.762 4.671 -0.7131 -2.5835 1.4034 12446TIP3 H2 8238 11.865 4.718 4.633 -1.1891 1.2948 -2.0695 12447TIP3 OH2 8239 8.708 8.406 5.279 0.1130 0.0291 -0.0070 12447TIP3 H1 8240 8.741 8.475 5.222 0.0080 2.0057 2.2039 12447TIP3 H2 8241 8.767 8.407 5.354 0.6910 -2.9895 -0.2763 12448TIP3 OH2 8242 7.746 9.526 3.033 -0.1205 -0.1768 0.1743 12448TIP3 H1 8243 7.733 9.576 3.114 -1.3619 1.0681 -0.7613 12448TIP3 H2 8244 7.841 9.527 3.020 -0.0422 1.0473 0.7220 12449TIP3 OH2 8245 8.570 3.221 13.479 -0.2769 -0.2618 -0.1213 12449TIP3 H1 8246 8.482 3.258 13.470 -0.3215 -0.2709 0.2907 12449TIP3 H2 8247 8.626 3.298 13.493 -0.1319 -0.1996 -0.9623 12450TIP3 OH2 8248 8.493 1.251 5.312 -0.0935 0.4874 -0.0818 12450TIP3 H1 8249 8.405 1.215 5.323 -0.2971 1.1267 0.4557 12450TIP3 H2 8250 8.485 1.313 5.239 -0.4696 1.7110 0.9690 12451TIP3 OH2 8251 6.186 3.882 9.719 -0.1606 0.1366 0.3160 12451TIP3 H1 8252 6.114 3.819 9.721 0.3343 -0.4734 -0.6641 12451TIP3 H2 8253 6.172 3.933 9.639 -0.9197 1.7500 1.4092 12452TIP3 OH2 8254 11.524 5.784 0.864 0.2537 0.0649 0.0233 12452TIP3 H1 8255 11.494 5.873 0.846 1.1354 1.0574 2.8108 12452TIP3 H2 8256 11.619 5.791 0.870 0.2995 -0.8946 0.8902 12453TIP3 OH2 8257 3.538 9.381 1.022 -0.3002 -0.1551 0.0591 12453TIP3 H1 8258 3.450 9.346 1.034 0.2840 -2.3463 -1.5099 12453TIP3 H2 8259 3.540 9.411 0.931 0.8171 -0.9072 -0.1773 12454TIP3 OH2 8260 9.285 1.796 0.323 -0.5883 -0.3727 -0.0525 12454TIP3 H1 8261 9.249 1.799 0.412 2.5553 -0.6285 1.3794 12454TIP3 H2 8262 9.292 1.703 0.304 -0.6486 -0.3257 -0.2998 12455TIP3 OH2 8263 1.729 7.421 1.171 0.3942 0.4126 0.4310 12455TIP3 H1 8264 1.651 7.448 1.122 1.1330 -2.0073 -2.3960 12455TIP3 H2 8265 1.696 7.361 1.237 -0.2042 -0.5665 -0.7195 12456TIP3 OH2 8266 4.008 10.102 10.812 -0.4117 0.3348 -0.3657 12456TIP3 H1 8267 3.971 10.085 10.725 -2.2420 -2.3490 0.8005 12456TIP3 H2 8268 3.965 10.039 10.869 1.9504 0.8660 2.2273 12457TIP3 OH2 8269 8.701 11.589 10.564 0.1211 -0.0889 -0.3507 12457TIP3 H1 8270 8.782 11.541 10.549 -1.1858 -2.0531 -1.4958 12457TIP3 H2 8271 8.631 11.527 10.542 -1.7798 0.8726 2.4005 12458TIP3 OH2 8272 2.872 2.811 4.251 -0.3328 -0.2178 -0.1036 12458TIP3 H1 8273 2.858 2.849 4.338 -1.9461 0.7295 -0.7509 12458TIP3 H2 8274 2.795 2.835 4.201 -0.0288 -1.8450 -1.4551 12459TIP3 OH2 8275 10.052 3.293 4.201 -0.6635 -0.2889 -0.4160 12459TIP3 H1 8276 9.961 3.266 4.215 -0.5076 -1.0697 -0.8311 12459TIP3 H2 8277 10.086 3.307 4.289 -0.9768 -0.7215 -0.2228 12460TIP3 OH2 8278 4.898 2.187 11.635 0.2930 0.0970 -0.0063 12460TIP3 H1 8279 4.922 2.095 11.647 1.3263 0.4608 0.8108 12460TIP3 H2 8280 4.980 2.235 11.644 -0.3407 1.1607 0.2686 12461TIP3 OH2 8281 6.295 10.188 2.790 0.1950 0.1671 -0.1068 12461TIP3 H1 8282 6.333 10.121 2.847 -1.3095 0.8211 1.7716 12461TIP3 H2 8283 6.371 10.239 2.760 0.9911 0.6776 2.5085 12462TIP3 OH2 8284 2.431 7.607 1.160 -0.1148 0.4406 0.1409 12462TIP3 H1 8285 2.496 7.554 1.114 0.8759 0.8322 1.0578 12462TIP3 H2 8286 2.408 7.676 1.097 0.1127 0.1183 -0.3041 12463TIP3 OH2 8287 6.733 5.678 3.676 -0.3113 0.4311 0.4266 12463TIP3 H1 8288 6.762 5.769 3.681 0.0089 0.3039 0.8962 12463TIP3 H2 8289 6.739 5.646 3.765 -2.2687 0.5009 0.6098 12464TIP3 OH2 8290 12.054 5.417 5.340 0.1005 -0.0043 0.2956 12464TIP3 H1 8291 0.002 5.364 5.303 -0.1942 -0.8332 0.8801 12464TIP3 H2 8292 11.975 5.371 5.314 -0.1241 -0.5959 1.9031 12465TIP3 OH2 8293 3.914 7.448 14.093 0.0662 0.2122 -0.7033 12465TIP3 H1 8294 3.924 7.509 14.021 0.2093 -0.7674 -1.5426 12465TIP3 H2 8295 3.889 7.502 14.168 0.6880 1.3362 -1.2939 12466TIP3 OH2 8296 8.118 10.570 4.659 0.0119 0.4520 -0.2318 12466TIP3 H1 8297 8.081 10.541 4.742 -1.2559 1.5065 -0.3868 12466TIP3 H2 8298 8.042 10.599 4.608 1.0208 2.4493 -0.6815 12467TIP3 OH2 8299 3.838 11.140 10.838 0.2263 -0.5316 0.0273 12467TIP3 H1 8300 3.769 11.154 10.773 -1.8699 -0.2964 2.1698 12467TIP3 H2 8301 3.903 11.086 10.792 -0.0242 1.4322 -2.9080 12468TIP3 OH2 8302 2.186 8.144 13.625 -0.1674 0.7310 -0.6536 12468TIP3 H1 8303 2.103 8.104 13.651 0.1293 0.0339 -0.7354 12468TIP3 H2 8304 2.247 8.070 13.620 0.9019 1.4108 1.1322 12469TIP3 OH2 8305 8.562 11.784 0.620 -0.4436 -0.3787 0.3273 12469TIP3 H1 8306 8.633 11.763 0.560 -1.5758 0.0379 -1.2130 12469TIP3 H2 8307 8.514 11.701 0.629 -0.5828 -0.3088 0.2264 12470TIP3 OH2 8308 0.183 9.759 0.005 -0.1965 0.0168 0.4458 12470TIP3 H1 8309 0.232 9.702 15.406 -0.7545 0.1479 -0.1486 12470TIP3 H2 8310 0.182 9.711 0.088 -3.3553 -2.4146 -0.8051 12471TIP3 OH2 8311 8.092 5.250 4.249 -0.2269 0.1253 -0.3213 12471TIP3 H1 8312 8.046 5.255 4.165 -0.2697 -1.1320 -0.3923 12471TIP3 H2 8313 8.117 5.159 4.257 1.4284 0.5992 0.1816 12472TIP3 OH2 8314 8.017 0.089 3.648 0.1251 0.4217 0.4429 12472TIP3 H1 8315 8.064 0.172 3.637 3.2297 -1.3578 -0.9783 12472TIP3 H2 8316 7.978 0.072 3.563 0.0005 0.1476 0.5532 12473TIP3 OH2 8317 4.560 3.278 3.311 0.2616 0.1858 0.3562 12473TIP3 H1 8318 4.464 3.274 3.311 0.2130 1.0546 0.1799 12473TIP3 H2 8319 4.588 3.187 3.316 -0.5758 -0.1443 -0.6558 12474TIP3 OH2 8320 11.200 9.816 0.749 0.0639 -0.3568 0.3881 12474TIP3 H1 8321 11.279 9.798 0.699 -0.7464 -0.1373 -1.0053 12474TIP3 H2 8322 11.190 9.741 0.807 1.2951 -0.3738 0.6014 12475TIP3 OH2 8323 3.699 9.512 11.489 0.2113 0.8137 0.1923 12475TIP3 H1 8324 3.766 9.529 11.555 -1.4870 1.4801 1.8334 12475TIP3 H2 8325 3.691 9.417 11.486 -0.4215 0.7945 1.7821 12476TIP3 OH2 8326 4.465 3.347 11.159 0.2243 0.6667 0.7232 12476TIP3 H1 8327 4.428 3.344 11.247 -0.0860 0.8342 0.5989 12476TIP3 H2 8328 4.400 3.394 11.106 0.8722 1.4874 0.6323 12477TIP3 OH2 8329 8.926 2.843 11.413 0.1314 0.4156 0.0280 12477TIP3 H1 8330 8.926 2.888 11.498 1.8260 0.0241 0.2797 12477TIP3 H2 8331 9.004 2.876 11.369 -0.1439 -0.1930 -0.9385 12478TIP3 OH2 8332 4.959 4.403 0.942 -0.1293 -0.1570 -0.4379 12478TIP3 H1 8333 5.043 4.363 0.920 -1.0186 -1.2369 -2.1543 12478TIP3 H2 8334 4.965 4.424 1.035 1.9003 -0.5174 -0.4509 12479TIP3 OH2 8335 8.921 4.946 3.212 -0.5292 0.1910 -0.1488 12479TIP3 H1 8336 8.899 4.881 3.145 0.0665 -1.4170 1.1549 12479TIP3 H2 8337 8.848 5.009 3.209 -0.3047 0.4463 -2.5644 12480TIP3 OH2 8338 3.627 8.928 5.199 0.1235 0.2836 -0.0752 12480TIP3 H1 8339 3.626 9.008 5.146 0.5603 -0.5565 -1.3967 12480TIP3 H2 8340 3.705 8.881 5.169 0.0662 -0.4895 0.9340 12481TIP3 OH2 8341 1.771 7.367 11.251 -0.2917 -0.6869 0.6685 12481TIP3 H1 8342 1.753 7.278 11.281 1.9400 -0.7414 1.9974 12481TIP3 H2 8343 1.786 7.418 11.331 -0.9857 0.7891 -0.0929 12482TIP3 OH2 8344 2.193 9.111 6.066 -0.4634 0.0507 0.2735 12482TIP3 H1 8345 2.132 9.155 6.125 0.5703 0.8348 0.7787 12482TIP3 H2 8346 2.201 9.169 5.991 -1.5854 -0.8325 -0.5712 12483TIP3 OH2 8347 9.780 4.920 0.573 0.1269 -0.1680 0.2453 12483TIP3 H1 8348 9.829 5.002 0.569 0.5113 -0.4284 -0.5528 12483TIP3 H2 8349 9.835 4.861 0.625 0.9399 -0.6217 -1.0710 12484TIP3 OH2 8350 7.409 5.062 4.692 0.6269 0.1176 0.0002 12484TIP3 H1 8351 7.487 5.024 4.732 0.4929 0.9787 1.1441 12484TIP3 H2 8352 7.341 4.996 4.704 0.6732 0.2198 0.9524 12485TIP3 OH2 8353 2.093 10.448 14.404 -0.2399 -0.8122 0.2623 12485TIP3 H1 8354 2.096 10.378 14.469 -1.4663 -1.4281 -0.3148 12485TIP3 H2 8355 2.110 10.403 14.321 0.6764 -0.1323 0.0674 12486TIP3 OH2 8356 2.218 1.575 12.120 -0.1628 0.1311 0.6080 12486TIP3 H1 8357 2.295 1.550 12.069 -1.6327 0.3828 -1.8998 12486TIP3 H2 8358 2.253 1.631 12.189 1.8680 0.5708 -0.6818 12487TIP3 OH2 8359 8.274 0.863 10.414 -0.1490 0.8276 0.0724 12487TIP3 H1 8360 8.284 0.943 10.466 1.1879 0.7134 0.0416 12487TIP3 H2 8361 8.279 0.893 10.323 2.5012 0.5637 0.0369 12488TIP3 OH2 8362 7.599 2.915 11.111 -0.3148 0.4176 0.1146 12488TIP3 H1 8363 7.672 2.954 11.160 -0.0660 0.7201 -0.4965 12488TIP3 H2 8364 7.540 2.988 11.093 0.1992 0.5542 -1.1178 12489TIP3 OH2 8365 9.923 9.304 1.088 0.1691 -0.0576 -0.1526 12489TIP3 H1 8366 9.969 9.291 1.170 2.5981 0.3799 -1.3558 12489TIP3 H2 8367 9.928 9.398 1.072 0.2964 -0.2175 -1.1100 12490TIP3 OH2 8368 5.488 1.995 8.791 0.1070 -0.1957 -0.0991 12490TIP3 H1 8369 5.505 2.066 8.854 0.6322 -1.0218 0.7120 12490TIP3 H2 8370 5.426 1.938 8.836 -1.8972 0.7433 -1.5262 12491TIP3 OH2 8371 7.056 10.537 10.776 -0.0789 -0.2375 0.4455 12491TIP3 H1 8372 7.055 10.624 10.817 -0.2544 0.1941 -0.4519 12491TIP3 H2 8373 6.974 10.496 10.805 -0.2022 0.0605 0.5199 12492TIP3 OH2 8374 8.695 0.427 1.783 0.1703 0.3867 0.1908 12492TIP3 H1 8375 8.778 0.405 1.741 0.6677 1.5163 0.5316 12492TIP3 H2 8376 8.674 0.515 1.751 -0.4055 0.5052 0.8541 12493TIP3 OH2 8377 5.496 8.621 10.599 -0.3357 -0.0155 -0.4383 12493TIP3 H1 8378 5.556 8.652 10.667 -1.3024 -0.3092 0.5581 12493TIP3 H2 8379 5.527 8.532 10.579 0.6988 0.5019 -1.2925 12494TIP3 OH2 8380 0.672 3.674 12.379 0.2492 1.1499 -0.1422 12494TIP3 H1 8381 0.652 3.687 12.471 0.6085 1.0447 -0.0491 12494TIP3 H2 8382 0.602 3.617 12.347 -0.4244 1.9691 -0.1734 12495TIP3 OH2 8383 0.844 0.616 4.721 0.6328 -0.6062 -0.2903 12495TIP3 H1 8384 0.781 0.656 4.782 -0.3315 -0.3481 -1.4134 12495TIP3 H2 8385 0.860 0.683 4.655 1.6921 -0.8651 -0.3178 12496TIP3 OH2 8386 0.649 2.849 11.045 0.1085 0.1773 -0.0306 12496TIP3 H1 8387 0.645 2.856 10.950 -0.0656 -0.2335 -0.0554 12496TIP3 H2 8388 0.623 2.935 11.077 -1.4058 -0.1490 -0.3286 12497TIP3 OH2 8389 8.146 0.168 12.949 -0.0007 -0.0615 0.2119 12497TIP3 H1 8390 8.144 0.080 12.910 0.9045 -0.3515 0.7983 12497TIP3 H2 8391 8.108 0.224 12.882 0.0784 -0.7910 -0.4640 12498TIP3 OH2 8392 9.928 12.000 1.296 0.1082 -0.3579 -0.5945 12498TIP3 H1 8393 9.834 11.988 1.309 0.2316 -1.0931 -0.3565 12498TIP3 H2 8394 9.943 12.092 1.319 -0.2126 -0.7693 1.5346 12499TIP3 OH2 8395 9.311 5.420 13.436 -0.2370 -0.1435 0.4134 12499TIP3 H1 8396 9.316 5.330 13.470 1.0388 0.0355 0.7417 12499TIP3 H2 8397 9.285 5.472 13.512 0.5428 -0.0316 0.6090 12500TIP3 OH2 8398 5.938 3.366 10.684 0.5771 0.4242 -0.1524 12500TIP3 H1 8399 5.960 3.294 10.625 1.8014 2.1730 -1.9698 12500TIP3 H2 8400 5.843 3.367 10.687 0.5268 -1.5015 0.2932 12501TIP3 OH2 8401 10.060 11.558 1.922 -0.1731 -0.0699 -0.4819 12501TIP3 H1 8402 10.081 11.592 1.835 2.3605 -0.1777 0.0130 12501TIP3 H2 8403 9.966 11.576 1.933 -0.5080 0.1242 -3.1175 12502TIP3 OH2 8404 12.096 2.760 10.990 -0.4741 0.1165 -0.3092 12502TIP3 H1 8405 0.022 2.842 10.998 -0.4450 0.3374 -2.2676 12502TIP3 H2 8406 12.115 2.729 10.902 -0.5157 -2.0124 0.3819 12503TIP3 OH2 8407 3.602 1.645 10.366 0.1616 0.2576 0.1465 12503TIP3 H1 8408 3.651 1.564 10.356 1.3919 0.7226 1.8539 12503TIP3 H2 8409 3.523 1.620 10.414 0.4208 0.0237 0.4542 12504TIP3 OH2 8410 1.539 5.884 5.901 -0.3008 0.1565 0.4199 12504TIP3 H1 8411 1.456 5.928 5.916 -1.4419 -1.5269 -0.6440 12504TIP3 H2 8412 1.562 5.846 5.986 -2.4170 -2.2155 0.0563 12505TIP3 OH2 8413 8.514 9.468 10.627 -0.4263 0.9528 -0.2854 12505TIP3 H1 8414 8.568 9.530 10.579 -0.2418 -0.0156 -1.3822 12505TIP3 H2 8415 8.424 9.501 10.616 -0.7208 -0.5260 -3.5191 12506TIP3 OH2 8416 11.842 11.708 11.461 0.1210 0.1455 -0.5274 12506TIP3 H1 8417 11.922 11.750 11.429 -0.5372 3.0427 1.3298 12506TIP3 H2 8418 11.849 11.712 11.556 -0.9546 -2.2871 -0.2670 12507TIP3 OH2 8419 7.948 8.641 1.619 0.1166 -0.3486 0.0425 12507TIP3 H1 8420 7.862 8.677 1.599 -0.2715 -0.7637 0.9247 12507TIP3 H2 8421 7.946 8.553 1.581 0.3980 -0.1274 -0.5031 12508TIP3 OH2 8422 4.078 1.801 10.181 -0.1609 -0.0670 0.1658 12508TIP3 H1 8423 4.153 1.764 10.228 -0.0371 0.2863 0.2489 12508TIP3 H2 8424 4.002 1.768 10.228 -0.1481 -2.1526 -1.1639 12509TIP3 OH2 8425 11.299 7.855 11.389 0.1310 0.1824 -0.4799 12509TIP3 H1 8426 11.334 7.923 11.447 2.8699 0.4189 -2.2239 12509TIP3 H2 8427 11.272 7.903 11.311 0.6610 -0.5287 -1.1190 12510TIP3 OH2 8428 8.030 3.070 11.743 -1.2737 -0.0778 0.0002 12510TIP3 H1 8429 8.103 3.016 11.774 -0.3594 1.0010 -0.2201 12510TIP3 H2 8430 8.020 3.046 11.651 -1.2403 -0.2702 0.0464 12511TIP3 OH2 8431 1.465 2.403 4.212 0.1164 0.2220 -0.3321 12511TIP3 H1 8432 1.518 2.462 4.159 -0.8691 1.4933 0.0483 12511TIP3 H2 8433 1.404 2.460 4.259 -1.9226 -1.1856 -1.1060 12512TIP3 OH2 8434 1.814 3.474 13.164 -0.0889 0.2088 -0.0053 12512TIP3 H1 8435 1.899 3.434 13.145 1.0040 2.2642 0.2890 12512TIP3 H2 8436 1.830 3.568 13.161 -1.7443 0.6778 2.6263 12513TIP3 OH2 8437 5.987 2.511 1.657 0.0622 1.1297 -0.0912 12513TIP3 H1 8438 6.039 2.484 1.582 -0.3302 0.7284 -0.2192 12513TIP3 H2 8439 5.897 2.488 1.635 0.0823 -0.1763 1.0036 12514TIP3 OH2 8440 2.904 0.528 9.710 -0.0401 0.9413 0.0042 12514TIP3 H1 8441 2.985 0.575 9.731 0.9291 -0.2894 -0.7937 12514TIP3 H2 8442 2.834 0.591 9.726 1.1179 2.2235 0.1782 12515TIP3 OH2 8443 0.234 7.076 4.655 0.7273 0.1303 0.0324 12515TIP3 H1 8444 0.262 7.084 4.563 -0.7339 0.7067 -0.3858 12515TIP3 H2 8445 0.198 6.988 4.661 0.5104 0.2146 -0.0355 12516TIP3 OH2 8446 8.834 8.152 2.047 0.0782 -0.4231 -0.7825 12516TIP3 H1 8447 8.847 8.071 1.998 1.6681 -1.0556 0.5826 12516TIP3 H2 8448 8.899 8.213 2.011 0.2540 -0.4102 -0.4439 12517TIP3 OH2 8449 2.622 2.427 13.828 0.3564 0.4324 -0.0842 12517TIP3 H1 8450 2.699 2.403 13.776 1.0587 -0.1369 1.1787 12517TIP3 H2 8451 2.605 2.351 13.883 -1.1773 0.5193 -0.3898 12518TIP3 OH2 8452 5.941 5.897 14.350 -0.4320 -0.1184 0.5353 12518TIP3 H1 8453 5.944 5.992 14.362 0.3599 0.2147 -1.7345 12518TIP3 H2 8454 5.981 5.861 14.429 0.5138 1.5035 0.8399 12519TIP3 OH2 8455 10.332 7.214 13.326 -0.0727 -0.0605 0.2274 12519TIP3 H1 8456 10.266 7.187 13.391 0.7224 0.2042 1.1796 12519TIP3 H2 8457 10.343 7.138 13.270 1.0238 -1.2321 1.9377 12520TIP3 OH2 8458 6.343 10.186 10.847 0.4945 -0.3746 -0.0030 12520TIP3 H1 8459 6.436 10.184 10.869 0.3101 -0.4978 0.7761 12520TIP3 H2 8460 6.302 10.123 10.907 -0.0765 -0.4204 -0.4226 12521TIP3 OH2 8461 9.745 6.753 12.762 -0.0467 -0.0247 0.2885 12521TIP3 H1 8462 9.675 6.692 12.739 -0.8083 1.1845 -0.7164 12521TIP3 H2 8463 9.752 6.746 12.857 -1.2695 -0.4671 0.3721 12522TIP3 OH2 8464 11.876 2.442 10.613 0.8512 -0.1902 -0.4171 12522TIP3 H1 8465 11.820 2.461 10.537 0.9036 -1.0786 -0.6909 12522TIP3 H2 8466 11.930 2.369 10.584 0.8961 -0.5136 0.4710 12523TIP3 OH2 8467 10.948 4.284 15.166 0.1905 0.6801 0.6468 12523TIP3 H1 8468 10.928 4.376 15.186 0.1027 0.9562 -0.6240 12523TIP3 H2 8469 10.956 4.282 15.071 -2.2407 -1.1000 0.3829 12524TIP3 OH2 8470 10.795 5.127 3.938 0.3858 0.0178 -0.0935 12524TIP3 H1 8471 10.705 5.099 3.923 1.0134 -2.3094 0.1652 12524TIP3 H2 8472 10.829 5.065 4.003 1.4634 2.3326 1.6928 12525TIP3 OH2 8473 4.048 0.440 13.078 -0.3123 -0.3468 -0.1298 12525TIP3 H1 8474 4.055 0.396 12.994 -0.0869 0.1461 -0.3735 12525TIP3 H2 8475 3.955 0.459 13.087 -0.3102 -0.2219 -0.3625 12526TIP3 OH2 8476 0.351 0.388 5.217 -0.2303 0.1947 0.3259 12526TIP3 H1 8477 0.288 0.346 5.159 0.4734 -0.0429 -0.2899 12526TIP3 H2 8478 0.430 0.335 5.208 0.5232 1.3533 -0.0888 12527TIP3 OH2 8479 4.876 3.601 12.744 -0.0496 0.1492 0.3948 12527TIP3 H1 8480 4.843 3.690 12.731 -0.6134 -0.3188 -2.0579 12527TIP3 H2 8481 4.845 3.576 12.831 1.3051 2.7883 1.7277 12528TIP3 OH2 8482 5.184 7.057 14.596 -0.0145 -0.2969 0.4042 12528TIP3 H1 8483 5.145 6.989 14.650 1.5984 -0.9364 0.8429 12528TIP3 H2 8484 5.267 7.018 14.565 -0.4395 0.3740 -1.7894 12529TIP3 OH2 8485 8.587 8.065 2.034 0.2084 -0.2305 0.5047 12529TIP3 H1 8486 8.668 8.116 2.030 -0.6114 1.0142 -1.8626 12529TIP3 H2 8487 8.520 8.128 2.056 -0.5048 -0.6888 -0.2935 12530TIP3 OH2 8488 0.685 5.148 5.027 -0.0684 0.3417 -0.8412 12530TIP3 H1 8489 0.642 5.205 4.964 -0.3328 0.2817 -0.7162 12530TIP3 H2 8490 0.613 5.112 5.080 0.0704 -0.2739 -1.0611 12531TIP3 OH2 8491 1.270 3.416 0.015 0.3986 0.6413 -0.0321 12531TIP3 H1 8492 1.294 3.326 15.454 -0.1470 0.8188 -1.4940 12531TIP3 H2 8493 1.226 3.409 0.099 -0.4030 -0.6136 -0.5186 12532TIP3 OH2 8494 4.703 2.482 4.608 -0.3051 -0.2724 0.1089 12532TIP3 H1 8495 4.734 2.463 4.520 0.7695 -1.2467 0.6773 12532TIP3 H2 8496 4.722 2.403 4.659 -3.3483 -0.8093 0.6384 12533TIP3 OH2 8497 10.054 3.691 11.487 -0.1175 0.9101 0.0723 12533TIP3 H1 8498 9.990 3.731 11.428 -1.3641 -0.1152 0.6680 12533TIP3 H2 8499 10.001 3.657 11.560 1.0106 -0.6631 0.2057 12534TIP3 OH2 8500 2.935 0.612 13.328 -0.3187 -0.2159 -0.3310 12534TIP3 H1 8501 2.885 0.534 13.302 -1.0150 -0.3629 1.3481 12534TIP3 H2 8502 3.023 0.579 13.347 0.4111 -0.0132 -2.9394 12535TIP3 OH2 8503 11.998 0.698 3.959 -0.2754 -0.0268 0.2522 12535TIP3 H1 8504 12.063 0.676 4.025 -0.5762 -1.5961 0.0607 12535TIP3 H2 8505 11.951 0.773 3.996 2.5139 2.1037 -0.2447 12536TIP3 OH2 8506 2.545 11.755 12.507 -0.7509 0.5879 -0.0761 12536TIP3 H1 8507 2.515 11.751 12.416 -0.7408 0.4963 -0.0744 12536TIP3 H2 8508 2.636 11.782 12.502 -0.9572 1.3174 -0.0635 12537TIP3 OH2 8509 4.334 3.711 14.553 -0.2095 -0.1665 -0.3442 12537TIP3 H1 8510 4.307 3.750 14.470 0.5561 0.4558 -0.3155 12537TIP3 H2 8511 4.344 3.618 14.533 -2.3589 -0.4562 -0.3397 12538TIP3 OH2 8512 11.729 8.316 10.862 -0.2950 0.2193 0.0912 12538TIP3 H1 8513 11.794 8.282 10.801 -0.9206 2.3772 -1.9105 12538TIP3 H2 8514 11.677 8.239 10.887 -1.3335 -0.5317 -3.7923 12539TIP3 OH2 8515 7.593 10.579 0.190 -0.3314 0.2251 0.4942 12539TIP3 H1 8516 7.584 10.632 0.270 -0.0062 0.4070 0.4139 12539TIP3 H2 8517 7.682 10.599 0.159 0.4059 -1.5816 1.3207 12540TIP3 OH2 8518 2.795 4.777 12.536 -0.4825 0.1638 0.2698 12540TIP3 H1 8519 2.730 4.838 12.573 -0.1051 0.8472 -0.1733 12540TIP3 H2 8520 2.773 4.773 12.443 -0.5714 -0.4715 0.3130 12541TIP3 OH2 8521 6.705 10.348 5.009 0.1300 0.2117 0.1318 12541TIP3 H1 8522 6.635 10.380 5.066 0.0173 0.5325 -0.1799 12541TIP3 H2 8523 6.698 10.253 5.012 -0.5744 0.2480 -0.2086 12542TIP3 OH2 8524 1.397 6.305 1.885 0.0649 -0.2131 0.5368 12542TIP3 H1 8525 1.325 6.295 1.823 0.4678 -0.8323 0.1531 12542TIP3 H2 8526 1.410 6.400 1.891 -0.4783 -0.1165 0.2626 12543TIP3 OH2 8527 9.116 11.812 12.630 0.0873 -0.6800 0.1454 12543TIP3 H1 8528 9.130 11.760 12.550 1.2146 -0.9701 0.5113 12543TIP3 H2 8529 9.203 11.845 12.652 -0.2694 -0.3501 1.0918 12544TIP3 OH2 8530 10.599 4.640 11.421 0.7313 -0.4013 0.6092 12544TIP3 H1 8531 10.531 4.706 11.411 1.6910 0.6563 0.8153 12544TIP3 H2 8532 10.644 4.664 11.502 1.3523 -1.0848 0.4786 12545TIP3 OH2 8533 0.532 9.475 0.318 0.2153 0.4773 -0.3488 12545TIP3 H1 8534 0.530 9.563 0.281 1.1362 0.3291 -0.7734 12545TIP3 H2 8535 0.570 9.421 0.248 0.1375 -0.1597 0.0986 12546TIP3 OH2 8536 9.938 8.916 2.649 -0.5320 0.0096 0.2554 12546TIP3 H1 8537 9.928 9.009 2.668 0.4197 0.1628 0.0669 12546TIP3 H2 8538 9.926 8.910 2.554 1.1663 0.2213 0.0007 12547TIP3 OH2 8539 0.184 4.437 10.552 -0.4074 -0.0244 0.3071 12547TIP3 H1 8540 0.125 4.453 10.625 -1.2062 3.5161 -0.9227 12547TIP3 H2 8541 0.271 4.459 10.586 -0.7279 1.2449 0.3433 12548TIP3 OH2 8542 9.950 5.296 3.780 -0.4738 -0.2467 0.0831 12548TIP3 H1 8543 9.918 5.382 3.806 -0.4913 -0.7652 1.9186 12548TIP3 H2 8544 10.010 5.271 3.849 1.4839 -0.6851 -1.6819 12549TIP3 OH2 8545 8.558 0.764 2.207 0.7008 0.0842 -0.2484 12549TIP3 H1 8546 8.535 0.680 2.246 1.2462 0.9057 1.9645 12549TIP3 H2 8547 8.642 0.748 2.163 1.0770 -0.3907 0.6375 12550TIP3 OH2 8548 10.676 3.982 14.677 -0.8096 0.1321 0.3841 12550TIP3 H1 8549 10.693 3.889 14.660 -0.3275 -0.0857 1.8906 12550TIP3 H2 8550 10.687 4.024 14.592 -1.3981 -1.2367 -0.3999 12551TIP3 OH2 8551 3.265 9.439 12.641 0.8009 -0.0728 0.5971 12551TIP3 H1 8552 3.256 9.443 12.546 0.4626 -0.8466 0.5876 12551TIP3 H2 8553 3.336 9.500 12.661 -0.4608 1.6236 0.0711 12552TIP3 OH2 8554 4.930 2.870 10.070 -0.1257 0.1767 0.1214 12552TIP3 H1 8555 4.886 2.890 9.987 -0.9957 0.2831 0.6006 12552TIP3 H2 8556 5.022 2.891 10.054 -0.2774 0.1667 -0.8262 12553TIP3 OH2 8557 2.538 7.369 1.773 0.4932 0.2999 -0.2124 12553TIP3 H1 8558 2.610 7.365 1.836 2.2126 -4.1396 -2.1036 12553TIP3 H2 8559 2.575 7.414 1.697 0.1536 0.9256 -0.0151 12554TIP3 OH2 8560 3.982 10.778 14.944 -0.1320 0.6703 0.3759 12554TIP3 H1 8561 3.902 10.734 14.975 0.1914 0.0209 0.3007 12554TIP3 H2 8562 3.999 10.739 14.858 1.2283 -0.4703 1.1165 12555TIP3 OH2 8563 1.629 9.981 5.207 -0.2388 0.4447 -0.5110 12555TIP3 H1 8564 1.697 9.948 5.148 1.2114 -0.8934 1.7728 12555TIP3 H2 8565 1.664 10.064 5.239 0.0301 0.1022 0.1115 12556TIP3 OH2 8566 0.109 3.427 2.067 0.1923 0.2245 -0.6239 12556TIP3 H1 8567 0.024 3.440 2.025 -0.1038 2.6590 0.5300 12556TIP3 H2 8568 0.151 3.513 2.062 2.5240 -0.8637 -0.9506 12557TIP3 OH2 8569 7.799 1.674 14.441 -0.1903 -0.1858 -1.0338 12557TIP3 H1 8570 7.892 1.696 14.444 -0.4383 0.9096 -1.0283 12557TIP3 H2 8571 7.776 1.683 14.348 -0.5687 0.7971 -0.8543 12558TIP3 OH2 8572 6.941 2.188 0.474 -0.4177 1.2430 -0.0993 12558TIP3 H1 8573 7.035 2.175 0.456 -0.6016 -0.3273 -0.0515 12558TIP3 H2 8574 6.913 2.251 0.408 0.7865 2.1810 0.2420 12559TIP3 OH2 8575 0.285 8.935 12.699 -0.9042 -0.0312 -0.5459 12559TIP3 H1 8576 0.315 9.025 12.696 -0.5160 -0.1418 -0.0697 12559TIP3 H2 8577 0.243 8.920 12.614 -0.8412 0.5472 -0.6775 12560TIP3 OH2 8578 4.698 7.881 5.025 -0.8366 0.3793 0.5724 12560TIP3 H1 8579 4.625 7.908 5.080 -0.6774 -0.1603 1.0596 12560TIP3 H2 8580 4.662 7.878 4.937 -2.1079 -2.2248 1.0793 12561TIP3 OH2 8581 4.178 0.762 14.739 -0.4510 -0.2729 -0.0826 12561TIP3 H1 8582 4.194 0.720 14.824 0.0868 -1.0056 -0.5306 12561TIP3 H2 8583 4.101 0.718 14.705 -1.8603 1.3620 0.8604 12562TIP3 OH2 8584 0.094 1.899 1.404 -0.2146 0.0155 0.6664 12562TIP3 H1 8585 0.134 1.813 1.389 0.0357 0.3559 -0.7842 12562TIP3 H2 8586 0.168 1.956 1.427 0.0007 0.3829 -0.8548 12563TIP3 OH2 8587 0.531 6.269 3.445 0.0389 -0.4133 -0.5638 12563TIP3 H1 8588 0.614 6.225 3.461 0.7305 1.3210 0.9023 12563TIP3 H2 8589 0.470 6.198 3.423 1.6559 -1.8022 -0.7410 12564TIP3 OH2 8590 1.137 9.100 13.676 -0.3381 -0.1359 0.3798 12564TIP3 H1 8591 1.151 9.005 13.682 -0.3399 -0.0848 1.2446 12564TIP3 H2 8592 1.183 9.136 13.752 0.7833 0.6928 -0.6462 12565TIP3 OH2 8593 4.882 2.282 11.937 -0.0525 -0.6790 -0.0974 12565TIP3 H1 8594 4.790 2.273 11.962 0.3064 -0.9960 1.2074 12565TIP3 H2 8595 4.904 2.372 11.958 -0.0689 -0.5892 -0.4564 12566TIP3 OH2 8596 2.714 0.817 11.685 0.3895 -0.5564 -0.3125 12566TIP3 H1 8597 2.728 0.766 11.765 2.3435 -0.9027 -0.8152 12566TIP3 H2 8598 2.715 0.752 11.614 3.0045 0.0418 -0.9699 12567TIP3 OH2 8599 3.389 3.238 13.258 0.0245 -0.3263 -0.0015 12567TIP3 H1 8600 3.356 3.233 13.169 -0.4377 -0.3224 0.1641 12567TIP3 H2 8601 3.311 3.249 13.312 0.3598 0.4716 0.3405 12568TIP3 OH2 8602 4.456 11.515 5.537 0.1227 -0.1016 0.2370 12568TIP3 H1 8603 4.543 11.477 5.539 0.2052 0.0586 -0.2458 12568TIP3 H2 8604 4.414 11.476 5.461 0.0380 0.3908 0.0267 12569TIP3 OH2 8605 1.609 2.425 2.954 -0.0584 0.2609 0.6697 12569TIP3 H1 8606 1.554 2.366 2.903 -0.5100 0.9212 0.3803 12569TIP3 H2 8607 1.551 2.498 2.978 0.6468 0.9042 0.4688 12570TIP3 OH2 8608 6.044 1.700 0.168 -0.6045 -0.0229 0.0593 12570TIP3 H1 8609 6.138 1.703 0.148 -0.1881 -0.4301 1.8040 12570TIP3 H2 8610 6.008 1.639 0.104 0.1156 0.9772 -1.3403 12571TIP3 OH2 8611 4.293 3.759 1.390 0.2261 0.0421 -0.4492 12571TIP3 H1 8612 4.367 3.752 1.329 0.6014 -1.1555 0.1007 12571TIP3 H2 8613 4.245 3.677 1.378 -0.4306 0.3638 -0.0551 12572TIP3 OH2 8614 0.942 1.324 12.809 0.5079 -0.0377 -0.1987 12572TIP3 H1 8615 0.876 1.309 12.877 -0.9643 2.1945 -1.0316 12572TIP3 H2 8616 1.026 1.322 12.856 -0.4944 2.2492 1.9462 12573TIP3 OH2 8617 7.534 7.391 13.698 0.0233 0.0603 -0.1210 12573TIP3 H1 8618 7.602 7.455 13.718 -0.8038 0.8517 0.2150 12573TIP3 H2 8619 7.452 7.433 13.726 -0.3803 -1.8721 1.9047 12574TIP3 OH2 8620 11.901 11.820 13.636 -0.1641 0.0934 -0.0796 12574TIP3 H1 8621 11.932 11.747 13.582 0.9803 -0.5480 1.3881 12574TIP3 H2 8622 11.932 11.898 13.589 -0.7937 -0.3576 -1.2929 12575TIP3 OH2 8623 4.837 9.855 10.319 0.0008 0.2129 0.6810 12575TIP3 H1 8624 4.841 9.821 10.229 -1.6649 -1.1473 1.0707 12575TIP3 H2 8625 4.907 9.809 10.365 -0.7736 -1.0368 0.6534 12576TIP3 OH2 8626 8.255 7.799 1.407 -0.0636 0.0926 -0.8069 12576TIP3 H1 8627 8.234 7.773 1.318 -1.9834 0.9116 -0.6478 12576TIP3 H2 8628 8.347 7.823 1.404 0.6379 -2.3827 -1.9284 12577TIP3 OH2 8629 8.456 2.638 11.214 0.3756 0.1378 -0.0913 12577TIP3 H1 8630 8.404 2.699 11.266 1.5814 2.2730 -1.2553 12577TIP3 H2 8631 8.521 2.604 11.276 -0.7037 -0.5309 0.7210 12578TIP3 OH2 8632 1.249 1.356 11.399 -0.4344 -0.2758 -0.0344 12578TIP3 H1 8633 1.321 1.393 11.451 -1.4065 1.3188 0.2505 12578TIP3 H2 8634 1.182 1.332 11.463 -0.1028 -2.0094 -0.2747 12579TIP3 OH2 8635 4.280 10.038 2.687 0.1449 -0.1601 0.4025 12579TIP3 H1 8636 4.297 10.028 2.781 -1.7182 -1.5130 0.6517 12579TIP3 H2 8637 4.208 10.100 2.681 0.6599 0.4082 -0.2088 12580TIP3 OH2 8638 1.730 8.539 11.104 0.2086 0.0742 -0.1534 12580TIP3 H1 8639 1.784 8.464 11.078 0.3550 0.2715 -0.4291 12580TIP3 H2 8640 1.730 8.537 11.199 0.4088 -0.1407 -0.1563 12581TIP3 OH2 8641 0.003 9.050 2.570 -0.2986 0.2451 -0.3760 12581TIP3 H1 8642 12.115 8.967 2.523 -3.0726 -0.6200 1.5862 12581TIP3 H2 8643 12.113 9.117 2.503 -1.3552 -0.9186 -1.3791 12582TIP3 OH2 8644 4.368 2.260 1.347 0.1567 0.6647 -0.3300 12582TIP3 H1 8645 4.286 2.308 1.335 0.2054 0.8751 0.1407 12582TIP3 H2 8646 4.364 2.189 1.282 -1.6061 -0.9136 1.3439 12583TIP3 OH2 8647 5.379 6.049 12.660 0.0138 -0.2551 0.0783 12583TIP3 H1 8648 5.309 6.092 12.710 0.4475 0.0357 0.4457 12583TIP3 H2 8649 5.455 6.054 12.718 0.6923 0.6294 -0.8526 12584TIP3 OH2 8650 0.837 5.185 4.328 0.2125 -0.2077 -0.3917 12584TIP3 H1 8651 0.829 5.216 4.238 0.9453 1.1893 -0.0071 12584TIP3 H2 8652 0.747 5.180 4.359 -0.0274 -0.3040 -1.0721 12585TIP3 OH2 8653 0.774 10.245 10.797 0.4565 0.4663 -0.0573 12585TIP3 H1 8654 0.760 10.169 10.740 -0.1852 0.6133 -0.1014 12585TIP3 H2 8655 0.720 10.314 10.758 -0.5349 0.3741 1.1133 12586TIP3 OH2 8656 6.271 3.232 9.929 -0.7680 0.0472 -0.2514 12586TIP3 H1 8657 6.269 3.183 9.846 1.8043 -1.3519 0.4103 12586TIP3 H2 8658 6.364 3.248 9.945 -1.1728 0.0426 2.4946 12587TIP3 OH2 8659 6.164 6.477 5.128 -0.2870 0.0571 -0.5146 12587TIP3 H1 8660 6.096 6.485 5.195 0.9431 1.0630 0.6975 12587TIP3 H2 8661 6.150 6.553 5.071 -1.1667 -0.6468 -1.2543 12588TIP3 OH2 8662 6.399 11.175 0.742 0.0289 0.1541 0.5298 12588TIP3 H1 8663 6.410 11.218 0.657 1.3899 -0.4039 0.3966 12588TIP3 H2 8664 6.308 11.146 0.742 0.2817 -0.7845 -1.2137 12589TIP3 OH2 8665 0.374 10.787 3.997 0.4768 0.0506 0.1645 12589TIP3 H1 8666 0.306 10.821 3.938 0.0920 2.3841 1.7836 12589TIP3 H2 8667 0.326 10.759 4.074 1.2165 0.1729 0.6751 12590TIP3 OH2 8668 2.169 10.886 1.072 0.0334 -0.6296 0.1603 12590TIP3 H1 8669 2.097 10.839 1.112 0.1314 0.5861 1.8995 12590TIP3 H2 8670 2.247 10.856 1.119 0.2491 0.2952 0.4200 12591TIP3 OH2 8671 11.572 0.354 5.518 -0.2499 -0.6256 -0.0738 12591TIP3 H1 8672 11.616 0.439 5.523 0.0873 -0.8275 0.5098 12591TIP3 H2 8673 11.479 0.375 5.510 -0.1575 -0.2019 -0.0335 12592TIP3 OH2 8674 0.613 11.624 1.325 -0.8731 0.3473 0.4702 12592TIP3 H1 8675 0.655 11.559 1.269 -2.5177 -0.6599 0.3558 12592TIP3 H2 8676 0.582 11.575 1.401 -1.2046 1.1877 0.8968 12593TIP3 OH2 8677 7.385 11.290 9.947 -0.1619 -0.2512 0.2197 12593TIP3 H1 8678 7.380 11.223 10.015 0.5442 -1.1800 -0.6237 12593TIP3 H2 8679 7.294 11.302 9.918 -0.2141 -1.3319 -0.0852 12594TIP3 OH2 8680 5.753 0.214 14.742 0.1260 0.4269 -0.5520 12594TIP3 H1 8681 5.761 0.306 14.767 0.5521 -0.0311 1.1103 12594TIP3 H2 8682 5.825 0.199 14.680 1.7391 0.5980 1.1864 12595TIP3 OH2 8683 5.665 0.476 2.176 -0.3077 -0.6438 0.4835 12595TIP3 H1 8684 5.658 0.495 2.083 -0.6276 -0.6600 0.5018 12595TIP3 H2 8685 5.736 0.532 2.208 -1.2822 0.5775 0.5570 12596TIP3 OH2 8686 6.691 8.507 10.621 -0.2769 0.3930 0.2311 12596TIP3 H1 8687 6.768 8.470 10.578 -1.3284 1.2193 -2.6554 12596TIP3 H2 8688 6.623 8.441 10.611 -0.5798 0.6520 0.5374 12597TIP3 OH2 8689 2.125 6.166 5.172 -0.0244 -0.2922 -0.8545 12597TIP3 H1 8690 2.058 6.218 5.217 0.6573 0.0251 -0.1817 12597TIP3 H2 8691 2.103 6.173 5.079 -0.4860 0.4351 -0.6973 12598TIP3 OH2 8692 4.319 2.534 14.400 -0.3381 0.3325 -0.1767 12598TIP3 H1 8693 4.290 2.512 14.311 1.3586 1.6750 -1.1137 12598TIP3 H2 8694 4.283 2.622 14.416 -1.4152 -0.2544 0.8881 12599TIP3 OH2 8695 9.440 1.692 11.609 0.3444 -0.4666 0.0449 12599TIP3 H1 8696 9.389 1.740 11.675 0.1894 -0.1340 -0.3151 12599TIP3 H2 8697 9.381 1.622 11.581 1.1399 -1.9078 1.7407 12600TIP3 OH2 8698 6.167 2.275 14.586 -0.2436 -0.1631 -0.0837 12600TIP3 H1 8699 6.132 2.260 14.498 0.9168 -0.1138 -0.5744 12600TIP3 H2 8700 6.090 2.282 14.641 -1.0058 0.0076 -1.1328 12601TIP3 OH2 8701 1.118 9.851 5.531 -0.4503 0.1458 0.0464 12601TIP3 H1 8702 1.136 9.804 5.613 -1.6104 -1.5838 -0.6450 12601TIP3 H2 8703 1.094 9.939 5.560 -3.5548 -1.1347 1.8744 12602TIP3 OH2 8704 7.008 6.328 14.272 -0.0837 0.3043 0.1200 12602TIP3 H1 8705 7.033 6.271 14.199 0.3336 -0.1374 0.5998 12602TIP3 H2 8706 7.065 6.404 14.264 1.3285 -0.5970 1.0800 12603TIP3 OH2 8707 10.372 4.739 5.603 -0.1352 -0.2190 -0.0401 12603TIP3 H1 8708 10.462 4.772 5.606 0.0724 -0.7978 0.3751 12603TIP3 H2 8709 10.373 4.663 5.661 -0.6122 -0.9162 -0.9157 12604TIP3 OH2 8710 8.017 5.256 11.566 0.1914 0.4431 -0.1055 12604TIP3 H1 8711 7.925 5.282 11.561 0.3252 1.1606 1.0398 12604TIP3 H2 8712 8.017 5.182 11.627 0.1155 -0.9772 -1.7183 12605TIP3 OH2 8713 5.560 1.348 10.657 0.0954 -0.1781 0.0658 12605TIP3 H1 8714 5.646 1.388 10.645 0.5645 -0.7992 1.1578 12605TIP3 H2 8715 5.529 1.330 10.568 0.8042 0.6396 -0.3599 12606TIP3 OH2 8716 10.049 1.060 2.698 0.1012 0.2118 -0.0552 12606TIP3 H1 8717 10.057 1.102 2.612 2.7365 -0.5848 -0.2809 12606TIP3 H2 8718 10.108 0.985 2.693 -1.3796 -1.1496 1.7372 12607TIP3 OH2 8719 3.386 9.753 13.932 0.3832 -1.0295 0.5097 12607TIP3 H1 8720 3.415 9.764 13.842 2.1261 -0.3975 1.1128 12607TIP3 H2 8721 3.329 9.828 13.948 1.1679 -0.3834 0.3370 12608TIP3 OH2 8722 11.321 2.026 2.141 0.3972 0.5433 0.0187 12608TIP3 H1 8723 11.270 1.957 2.100 1.1368 -0.6171 0.9986 12608TIP3 H2 8724 11.411 1.994 2.140 0.6821 1.2579 0.9669 12609TIP3 OH2 8725 7.235 2.423 11.602 -0.4292 -0.1247 -0.3391 12609TIP3 H1 8726 7.202 2.354 11.660 0.6135 -0.6418 -0.3356 12609TIP3 H2 8727 7.182 2.416 11.523 0.4556 -1.7423 -0.8139 12610TIP3 OH2 8728 6.574 0.838 1.036 -0.3026 0.0857 0.1529 12610TIP3 H1 8729 6.494 0.855 1.086 0.6544 2.1156 1.0696 12610TIP3 H2 8730 6.552 0.866 0.947 -0.0021 2.7671 0.8380 12611TIP3 OH2 8731 7.736 11.931 9.534 -1.0471 -0.2025 -0.2938 12611TIP3 H1 8732 7.769 11.949 9.623 1.6228 -1.0307 -1.0082 12611TIP3 H2 8733 7.733 12.017 9.493 -1.2216 0.0675 0.2669 12612TIP3 OH2 8734 4.908 9.137 0.248 0.2103 0.0749 -0.0604 12612TIP3 H1 8735 4.972 9.069 0.269 -0.9772 -0.9272 0.4194 12612TIP3 H2 8736 4.862 9.154 0.330 2.0427 3.2588 0.4946 12613TIP3 OH2 8737 1.179 10.119 11.342 -0.1348 -0.1364 -0.3202 12613TIP3 H1 8738 1.135 10.119 11.427 -1.0095 -0.7845 -0.7508 12613TIP3 H2 8739 1.110 10.142 11.280 0.0215 -1.5253 -1.0570 12614TIP3 OH2 8740 6.167 1.354 4.775 -0.3776 -0.2840 0.0523 12614TIP3 H1 8741 6.087 1.302 4.765 -1.3209 1.1174 -0.1636 12614TIP3 H2 8742 6.149 1.410 4.850 -0.4920 1.4922 -1.2193 12615TIP3 OH2 8743 9.607 2.745 12.467 -0.5196 -0.6176 0.4618 12615TIP3 H1 8744 9.633 2.663 12.508 -1.2474 -1.2569 -0.3149 12615TIP3 H2 8745 9.517 2.758 12.494 -0.8380 -0.7781 -0.4791 12616TIP3 OH2 8746 5.029 1.812 12.531 0.5871 -0.1042 0.3928 12616TIP3 H1 8747 5.068 1.869 12.464 1.4912 0.2100 1.1696 12616TIP3 H2 8748 5.033 1.863 12.611 0.7690 -0.9900 0.9637 12617TIP3 OH2 8749 3.599 6.863 2.299 0.7131 0.4683 -0.1417 12617TIP3 H1 8750 3.668 6.797 2.303 1.3478 0.9925 -1.6426 12617TIP3 H2 8751 3.517 6.813 2.298 1.0947 -0.1984 0.5915 12618TIP3 OH2 8752 8.461 9.242 14.972 0.1820 -0.2952 -0.2818 12618TIP3 H1 8753 8.466 9.235 15.067 3.3335 0.6220 -0.2781 12618TIP3 H2 8754 8.532 9.186 14.940 0.2007 0.6462 -1.9974 12619TIP3 OH2 8755 7.676 11.160 12.369 -0.2737 -0.4578 -0.1636 12619TIP3 H1 8756 7.645 11.183 12.281 1.6542 -0.0261 -0.7727 12619TIP3 H2 8757 7.665 11.241 12.420 1.4710 0.2801 -0.8730 12620TIP3 OH2 8758 11.349 11.455 13.938 -0.5959 0.7444 0.0987 12620TIP3 H1 8759 11.361 11.548 13.959 -0.8194 1.0797 -1.1719 12620TIP3 H2 8760 11.270 11.453 13.884 -1.7418 -0.4416 1.7202 12621TIP3 OH2 8761 7.360 11.651 13.790 0.2524 -0.1718 1.1445 12621TIP3 H1 8762 7.426 11.581 13.792 1.1159 0.5646 -0.3284 12621TIP3 H2 8763 7.397 11.717 13.732 -1.7970 0.2694 0.2600 12622TIP3 OH2 8764 8.988 6.856 11.273 0.4421 0.1493 -0.3783 12622TIP3 H1 8765 8.974 6.887 11.362 -0.2723 -0.4311 -0.2722 12622TIP3 H2 8766 8.993 6.935 11.220 0.8974 0.4969 0.1763 12623TIP3 OH2 8767 1.107 8.068 15.238 0.4254 0.6828 -0.0392 12623TIP3 H1 8768 1.090 8.152 15.280 1.2530 0.1978 1.3331 12623TIP3 H2 8769 1.201 8.052 15.253 0.1661 -0.7523 0.2767 12624TIP3 OH2 8770 9.877 3.429 1.011 -0.1801 -0.3244 0.4145 12624TIP3 H1 8771 9.871 3.463 0.922 0.6289 -0.3645 0.3393 12624TIP3 H2 8772 9.797 3.460 1.054 -1.1016 -1.1913 -0.6197 12625TIP3 OH2 8773 9.615 0.791 0.369 0.2925 0.7994 -0.4249 12625TIP3 H1 8774 9.529 0.798 0.327 -0.2374 0.1352 0.5310 12625TIP3 H2 8775 9.603 0.833 0.454 0.7452 0.1666 -0.0449 12626TIP3 OH2 8776 9.353 2.113 12.119 -0.6903 -0.4421 0.8580 12626TIP3 H1 8777 9.311 2.134 12.202 -0.6100 -0.2483 0.8510 12626TIP3 H2 8778 9.443 2.143 12.130 -0.7177 -0.2808 0.6484 12627TIP3 OH2 8779 10.479 8.900 10.927 -0.0570 0.1914 -0.3651 12627TIP3 H1 8780 10.407 8.908 10.864 -0.1006 0.5154 -0.2789 12627TIP3 H2 8781 10.558 8.899 10.873 -0.1776 -2.3362 -0.6339 12628TIP3 OH2 8782 7.361 8.797 2.186 -0.1506 0.3749 0.6208 12628TIP3 H1 8783 7.318 8.760 2.109 -0.0589 0.9433 0.2907 12628TIP3 H2 8784 7.347 8.891 2.179 0.6497 0.5148 0.8149 12629TIP3 OH2 8785 8.310 11.271 1.066 0.3092 -0.2477 -0.1896 12629TIP3 H1 8786 8.351 11.356 1.053 2.5849 -1.3514 -0.7229 12629TIP3 H2 8787 8.345 11.239 1.149 -0.6524 -0.6086 0.0940 12630TIP3 OH2 8788 7.654 0.587 1.203 0.2343 0.2577 -0.3993 12630TIP3 H1 8789 7.606 0.611 1.124 -0.4161 -0.1604 -0.1370 12630TIP3 H2 8790 7.731 0.645 1.202 -0.9936 1.9894 -0.0848 12631TIP3 OH2 8791 5.775 11.242 4.276 0.0696 -0.1589 -0.0031 12631TIP3 H1 8792 5.855 11.190 4.266 -1.0601 -2.1081 0.7511 12631TIP3 H2 8793 5.755 11.271 4.186 -0.1180 -2.3649 -0.7239 12632TIP3 OH2 8794 4.628 4.989 4.416 0.2438 0.0435 -0.5951 12632TIP3 H1 8795 4.632 4.894 4.409 -0.2259 -0.0066 -0.1966 12632TIP3 H2 8796 4.564 5.016 4.350 -1.5960 -0.1485 1.0111 12633TIP3 OH2 8797 5.532 5.366 12.039 -0.4291 0.1569 -0.2830 12633TIP3 H1 8798 5.439 5.377 12.020 -0.7599 -0.4385 0.8823 12633TIP3 H2 8799 5.554 5.279 12.007 -0.4079 0.0848 -0.0759 12634TIP3 OH2 8800 0.829 2.877 11.740 -0.8518 0.2200 0.8623 12634TIP3 H1 8801 0.914 2.891 11.782 -0.3640 -1.1371 0.3689 12634TIP3 H2 8802 0.770 2.858 11.813 -1.0255 2.2832 1.3179 12635TIP3 OH2 8803 12.009 6.043 12.005 -0.7177 0.0520 0.1821 12635TIP3 H1 8804 11.930 5.989 12.004 1.1008 -2.7545 0.1295 12635TIP3 H2 8805 12.028 6.060 11.913 -0.6009 -0.2918 0.1420 12636TIP3 OH2 8806 8.992 9.639 15.364 -0.5381 0.0116 -0.4200 12636TIP3 H1 8807 8.983 9.579 15.290 -0.0686 0.3244 -0.7346 12636TIP3 H2 8808 8.952 9.721 15.334 -0.7504 0.0088 -0.1591 12637TIP3 OH2 8809 2.258 5.137 10.877 0.1082 0.6232 0.6120 12637TIP3 H1 8810 2.238 5.136 10.783 0.7426 0.2564 0.4709 12637TIP3 H2 8811 2.264 5.044 10.900 1.1595 0.7133 0.7434 12638TIP3 OH2 8812 3.890 8.155 3.207 -0.7411 -0.1314 0.0370 12638TIP3 H1 8813 3.912 8.166 3.299 0.6870 -2.1631 0.0059 12638TIP3 H2 8814 3.854 8.067 3.201 -1.9197 0.3975 -1.1855 12639TIP3 OH2 8815 5.157 1.151 10.923 0.0708 -0.5528 -0.3386 12639TIP3 H1 8816 5.106 1.072 10.907 1.6055 -1.3150 -1.7751 12639TIP3 H2 8817 5.138 1.207 10.848 -1.4876 0.7797 0.9631 12640TIP3 OH2 8818 0.301 6.208 4.513 -0.3348 -0.4260 -0.1958 12640TIP3 H1 8819 0.357 6.139 4.548 0.3953 -0.3463 -1.1862 12640TIP3 H2 8820 0.253 6.240 4.590 1.9268 0.4267 0.9629 12641TIP3 OH2 8821 10.748 2.605 11.904 0.2751 0.3939 -0.6382 12641TIP3 H1 8822 10.806 2.664 11.953 0.3867 0.1996 -0.5340 12641TIP3 H2 8823 10.768 2.622 11.812 0.1419 0.6848 -0.6145 12642TIP3 OH2 8824 0.173 4.957 13.980 0.2437 0.1538 -0.2792 12642TIP3 H1 8825 0.165 4.886 14.043 1.3088 0.8613 0.6752 12642TIP3 H2 8826 0.215 5.028 14.028 1.7464 0.4718 -1.9733 12643TIP3 OH2 8827 0.456 6.675 1.106 -0.4216 -0.7100 0.8329 12643TIP3 H1 8828 0.381 6.619 1.084 -0.1956 -1.0505 0.9207 12643TIP3 H2 8829 0.426 6.764 1.086 -0.9178 -0.8248 1.0518 12644TIP3 OH2 8830 6.873 7.349 5.629 -0.0123 0.6686 0.8273 12644TIP3 H1 8831 6.836 7.326 5.714 0.9275 3.8884 2.2447 12644TIP3 H2 8832 6.957 7.390 5.650 0.4761 1.1283 -1.7122 12645TIP3 OH2 8833 8.109 10.065 15.091 -0.5807 0.7793 0.1532 12645TIP3 H1 8834 8.084 10.089 15.180 -3.1311 -0.3139 -0.1857 12645TIP3 H2 8835 8.026 10.052 15.045 0.6317 -1.2015 -1.6827 12646TIP3 OH2 8836 3.402 2.597 3.316 -0.5111 0.3202 0.2553 12646TIP3 H1 8837 3.317 2.637 3.297 0.3612 2.3363 0.2860 12646TIP3 H2 8838 3.407 2.597 3.411 -1.4018 -1.9829 0.3524 12647TIP3 OH2 8839 2.017 0.593 15.067 -0.1933 0.2630 0.0767 12647TIP3 H1 8840 2.102 0.588 15.024 0.1103 1.5115 0.4969 12647TIP3 H2 8841 1.959 0.631 15.001 -0.1314 0.5874 0.2111 12648TIP3 OH2 8842 2.685 3.010 0.714 0.4036 -0.5246 0.3019 12648TIP3 H1 8843 2.715 2.934 0.665 0.2662 -0.8718 0.7430 12648TIP3 H2 8844 2.590 3.011 0.703 0.4911 0.1817 -0.5363 12649TIP3 OH2 8845 4.635 2.873 15.141 -0.1722 -0.4462 0.1970 12649TIP3 H1 8846 4.596 2.957 15.117 2.4815 0.1810 -2.4454 12649TIP3 H2 8847 4.714 2.896 15.188 -1.5068 -1.6636 3.3024 12650TIP3 OH2 8848 10.493 6.494 0.516 0.0111 0.2186 0.1839 12650TIP3 H1 8849 10.408 6.477 0.475 0.3028 0.5647 -0.5880 12650TIP3 H2 8850 10.476 6.566 0.577 -0.2486 0.2842 0.0370 12651TIP3 OH2 8851 4.906 8.855 14.718 0.1425 -0.1469 -0.1720 12651TIP3 H1 8852 4.860 8.874 14.636 -0.9473 -1.2681 0.1563 12651TIP3 H2 8853 4.912 8.760 14.721 -0.6654 -0.1853 1.4829 12652TIP3 OH2 8854 4.859 1.869 13.843 -0.4116 -0.4634 0.7571 12652TIP3 H1 8855 4.827 1.795 13.894 -3.0887 0.0204 -0.0490 12652TIP3 H2 8856 4.937 1.837 13.799 -2.0430 -3.1989 -0.3642 12653TIP3 OH2 8857 6.368 9.981 3.307 0.2047 -0.4591 -0.4551 12653TIP3 H1 8858 6.318 9.911 3.265 -0.6731 -1.5225 2.1726 12653TIP3 H2 8859 6.458 9.949 3.306 -0.1470 -1.5435 0.4757 12654TIP3 OH2 8860 1.248 8.099 6.136 -0.2040 0.3074 0.3295 12654TIP3 H1 8861 1.273 8.014 6.172 -0.9497 -1.0376 -2.0991 12654TIP3 H2 8862 1.154 8.105 6.151 -0.0849 0.9034 0.8602 12655TIP3 OH2 8863 0.030 9.223 2.920 0.1711 0.0717 0.3540 12655TIP3 H1 8864 0.077 9.148 2.884 0.7176 0.2239 0.7490 12655TIP3 H2 8865 0.020 9.283 2.846 -0.1579 -0.3262 0.0672 12656TIP3 OH2 8866 5.120 9.237 10.575 -0.2869 0.5884 -0.1694 12656TIP3 H1 8867 5.077 9.286 10.645 -0.9536 0.3763 -0.4211 12656TIP3 H2 8868 5.085 9.148 10.584 1.0820 0.0879 0.4281 12657TIP3 OH2 8869 2.480 7.764 3.982 0.6032 -0.3858 0.2687 12657TIP3 H1 8870 2.417 7.833 3.959 1.4078 0.8105 1.5762 12657TIP3 H2 8871 2.520 7.740 3.898 -0.6221 -0.2203 -0.3906 12658TIP3 OH2 8872 11.936 1.413 15.335 0.3923 -0.3386 0.3225 12658TIP3 H1 8873 11.880 1.418 15.413 0.4019 1.6614 0.2709 12658TIP3 H2 8874 11.943 1.320 15.316 -1.2707 -0.7681 1.5293 12659TIP3 OH2 8875 1.272 0.792 12.340 1.1267 -0.9983 -0.0638 12659TIP3 H1 8876 1.322 0.721 12.381 -0.2285 -1.1522 1.4093 12659TIP3 H2 8877 1.194 0.802 12.395 -0.6784 -0.9963 -2.4759 12660TIP3 OH2 8878 3.548 11.299 5.512 -0.4304 -0.0655 -0.6232 12660TIP3 H1 8879 3.489 11.322 5.440 -0.3509 -2.0564 -1.3780 12660TIP3 H2 8880 3.632 11.283 5.469 0.7438 2.7073 0.4370 12661TIP3 OH2 8881 8.198 9.780 15.124 0.4618 -0.0838 0.0245 12661TIP3 H1 8882 8.105 9.756 15.125 0.7753 -1.3721 0.9188 12661TIP3 H2 8883 8.198 9.874 15.106 -1.0812 0.2148 1.3135 12662TIP3 OH2 8884 7.434 4.015 14.460 0.1810 -0.6811 -0.1633 12662TIP3 H1 8885 7.448 4.094 14.514 1.8354 -1.6936 0.9877 12662TIP3 H2 8886 7.360 4.037 14.405 -1.1236 0.7352 1.9928 12663TIP3 OH2 8887 11.585 3.355 0.347 -0.4652 -0.6057 -0.3882 12663TIP3 H1 8888 11.524 3.394 0.410 -0.1299 -0.1351 -0.3491 12663TIP3 H2 8889 11.664 3.408 0.355 0.3928 -1.9418 0.4386 12664TIP3 OH2 8890 5.503 5.356 13.545 -0.2864 -0.4842 0.1112 12664TIP3 H1 8891 5.568 5.290 13.520 -1.6589 -0.9045 -2.6688 12664TIP3 H2 8892 5.470 5.325 13.630 1.2645 -1.6524 0.3413 12665TIP3 OH2 8893 3.939 9.930 5.972 -0.3025 0.2646 0.1584 12665TIP3 H1 8894 3.940 9.836 5.988 0.0800 0.4137 1.0215 12665TIP3 H2 8895 4.001 9.942 5.900 0.6180 0.0055 0.8964 12666TIP3 OH2 8896 1.666 4.168 3.493 -0.2413 -0.1373 0.1969 12666TIP3 H1 8897 1.737 4.206 3.545 -0.5861 0.4276 0.2650 12666TIP3 H2 8898 1.706 4.094 3.448 -0.0770 -1.0514 1.7619 12667TIP3 OH2 8899 0.232 5.061 12.437 0.2937 -0.6770 -0.1568 12667TIP3 H1 8900 0.320 5.049 12.473 0.5312 0.2876 -0.3790 12667TIP3 H2 8901 0.183 5.101 12.509 0.8762 1.6353 -0.9635 12668TIP3 OH2 8902 1.226 9.679 13.905 0.1100 -0.2777 0.3409 12668TIP3 H1 8903 1.198 9.620 13.835 -0.4410 -0.9261 1.0823 12668TIP3 H2 8904 1.223 9.625 13.984 1.6881 0.1636 0.7314 12669TIP3 OH2 8905 8.805 8.893 12.191 0.0505 -0.1212 -0.1226 12669TIP3 H1 8906 8.787 8.967 12.250 -1.0415 0.4254 -1.1026 12669TIP3 H2 8907 8.887 8.856 12.223 -0.4264 0.2396 1.6657 12670TIP3 OH2 8908 10.207 11.086 14.682 0.3471 -0.0003 0.2523 12670TIP3 H1 8909 10.231 11.141 14.607 -0.5726 -0.3370 -0.2975 12670TIP3 H2 8910 10.286 11.084 14.736 0.7847 0.8565 -0.3333 12671TIP3 OH2 8911 10.327 1.563 10.411 0.0288 -0.0077 0.3324 12671TIP3 H1 8912 10.382 1.485 10.411 -1.4144 -1.0690 0.9840 12671TIP3 H2 8913 10.286 1.563 10.325 0.1278 0.1121 0.2845 12672TIP3 OH2 8914 7.692 10.693 15.303 0.2114 0.0853 0.2650 12672TIP3 H1 8915 7.646 10.700 15.220 1.8841 0.8372 -0.6610 12672TIP3 H2 8916 7.660 10.766 15.355 -0.4409 -0.0658 0.0834 12673TIP3 OH2 8917 3.515 0.871 14.143 -0.0117 -0.1606 -0.3569 12673TIP3 H1 8918 3.598 0.863 14.190 0.9355 1.2069 -1.7146 12673TIP3 H2 8919 3.464 0.935 14.193 -0.4421 -1.2679 0.6783 12674TIP3 OH2 8920 10.452 5.933 1.745 -0.3274 -0.7099 -0.1358 12674TIP3 H1 8921 10.522 5.998 1.755 -0.2688 -0.7600 -0.2125 12674TIP3 H2 8922 10.415 5.952 1.659 0.1641 -1.2347 -0.4710 12675TIP3 OH2 8923 1.762 2.494 11.860 0.7103 -0.3353 -0.1941 12675TIP3 H1 8924 1.723 2.407 11.855 -0.9063 0.3558 -0.3909 12675TIP3 H2 8925 1.733 2.538 11.779 0.0405 0.9286 0.6860 12676TIP3 OH2 8926 5.225 5.566 4.856 -0.1721 0.2662 -0.1327 12676TIP3 H1 8927 5.317 5.581 4.878 -0.0606 -0.4048 -0.1310 12676TIP3 H2 8928 5.224 5.482 4.811 -0.9456 -0.4216 1.0931 12677TIP3 OH2 8929 3.365 9.102 12.930 0.3140 0.0481 0.3083 12677TIP3 H1 8930 3.354 9.099 12.835 3.7870 1.1287 -0.2745 12677TIP3 H2 8931 3.350 9.012 12.959 -0.0363 -0.4582 -1.3730 12678TIP3 OH2 8932 3.015 2.025 5.130 -0.0801 -0.0896 -0.2187 12678TIP3 H1 8933 3.072 2.039 5.054 0.4521 -1.1330 -0.0365 12678TIP3 H2 8934 3.017 2.109 5.177 2.2675 -0.4066 0.4013 12679TIP3 OH2 8935 7.287 1.838 4.471 0.0432 -0.3142 0.1102 12679TIP3 H1 8936 7.314 1.923 4.505 -0.6007 -0.7502 1.8647 12679TIP3 H2 8937 7.232 1.858 4.396 1.6697 0.7115 -0.8653 12680TIP3 OH2 8938 11.829 8.849 13.968 0.0972 -0.1030 0.4231 12680TIP3 H1 8939 11.741 8.826 13.999 0.2773 -0.2797 0.8014 12680TIP3 H2 8940 11.867 8.901 14.038 -0.2241 1.1923 -0.3436 12681TIP3 OH2 8941 3.577 5.391 11.181 -0.4533 0.1097 0.2289 12681TIP3 H1 8942 3.495 5.380 11.132 -0.4959 -2.0223 0.6895 12681TIP3 H2 8943 3.640 5.420 11.116 -1.3395 0.8662 -0.3254 12682TIP3 OH2 8944 9.648 2.439 13.598 -0.5555 0.1172 0.0302 12682TIP3 H1 8945 9.703 2.516 13.612 -2.8223 1.8895 -0.1875 12682TIP3 H2 8946 9.614 2.418 13.685 -1.4850 0.6317 -0.1948 12683TIP3 OH2 8947 7.453 9.454 14.984 -0.2119 -0.0689 -0.3273 12683TIP3 H1 8948 7.544 9.424 14.974 0.3360 1.4472 -0.1820 12683TIP3 H2 8949 7.419 9.401 15.056 0.3217 -1.1378 -0.8317 12684TIP3 OH2 8950 3.759 11.218 5.344 -0.6192 -0.3868 -0.2565 12684TIP3 H1 8951 3.720 11.211 5.257 2.1836 1.2717 -1.8191 12684TIP3 H2 8952 3.836 11.161 5.340 0.2421 0.6590 0.6524 12685TIP3 OH2 8953 8.008 2.364 1.994 0.0018 -0.0469 0.4054 12685TIP3 H1 8954 7.990 2.357 2.088 0.4436 1.0730 0.5880 12685TIP3 H2 8955 7.938 2.419 1.960 -0.8952 -1.4806 -0.1817 12686TIP3 OH2 8956 12.004 7.222 2.987 -0.3505 0.0482 0.0172 12686TIP3 H1 8957 11.918 7.181 2.999 -0.0657 -0.5186 0.1558 12686TIP3 H2 8958 12.049 7.207 3.070 1.1193 -2.6297 -1.1273 12687TIP3 OH2 8959 7.810 0.126 5.263 0.0132 -0.3751 0.0678 12687TIP3 H1 8960 7.861 0.121 5.182 -1.1577 0.1187 -0.7306 12687TIP3 H2 8961 7.745 0.195 5.246 1.1716 1.3796 2.2649 12688TIP3 OH2 8962 1.496 0.462 15.096 -0.4056 -0.5603 -0.9201 12688TIP3 H1 8963 1.418 0.472 15.043 0.7331 0.1490 -2.5445 12688TIP3 H2 8964 1.563 0.432 15.035 0.0511 -3.6654 0.8677 12689TIP3 OH2 8965 0.158 0.231 10.015 0.9426 0.0102 0.4815 12689TIP3 H1 8966 0.187 0.254 9.927 -1.0305 0.3893 -0.1136 12689TIP3 H2 8967 0.062 0.228 10.009 0.8277 -1.5266 2.2387 12690TIP3 OH2 8968 1.482 10.932 15.149 0.6465 0.5031 -0.2317 12690TIP3 H1 8969 1.449 10.893 15.068 1.7306 -0.4982 -0.2096 12690TIP3 H2 8970 1.576 10.915 15.148 0.6019 -0.0794 1.5320 12691TIP3 OH2 8971 6.731 2.025 14.750 -0.2730 0.6111 0.3069 12691TIP3 H1 8972 6.641 2.021 14.782 -0.6049 -0.6306 -0.7075 12691TIP3 H2 8973 6.784 1.988 14.820 -0.7549 -0.1913 0.2578 12692TIP3 OH2 8974 0.527 9.253 11.522 -0.4466 1.0054 0.8143 12692TIP3 H1 8975 0.610 9.213 11.498 -0.6479 0.9542 0.1981 12692TIP3 H2 8976 0.525 9.335 11.473 -2.0155 -0.2746 -1.4331 12693TIP3 OH2 8977 0.127 7.634 13.439 0.2631 0.0113 -0.1013 12693TIP3 H1 8978 0.100 7.722 13.465 1.1400 -0.0062 0.9421 12693TIP3 H2 8979 0.223 7.637 13.441 0.3771 -0.2876 -2.4401 12694TIP3 OH2 8980 5.218 7.559 12.077 0.4664 0.1380 -0.1841 12694TIP3 H1 8981 5.212 7.465 12.095 -0.7436 -0.0319 -1.3005 12694TIP3 H2 8982 5.197 7.601 12.160 0.1006 -0.5796 0.0984 12695TIP3 OH2 8983 5.482 0.788 3.229 -0.1191 -0.7828 0.1594 12695TIP3 H1 8984 5.512 0.874 3.258 -1.2389 -0.5694 0.7235 12695TIP3 H2 8985 5.466 0.739 3.309 1.8286 -2.0304 -0.1478 12696TIP3 OH2 8986 0.104 3.698 11.005 0.0100 0.1082 0.2299 12696TIP3 H1 8987 0.144 3.763 10.946 -1.7870 2.1153 1.0515 12696TIP3 H2 8988 0.034 3.659 10.952 0.5961 -0.6005 -0.0241 12697TIP3 OH2 8989 11.136 3.651 11.276 -0.3239 -0.0030 0.1990 12697TIP3 H1 8990 11.194 3.725 11.292 -0.0542 -0.1648 -0.0147 12697TIP3 H2 8991 11.051 3.679 11.308 0.0833 -0.1359 1.4667 12698TIP3 OH2 8992 2.175 9.130 5.415 0.1523 -0.5497 0.2945 12698TIP3 H1 8993 2.206 9.040 5.413 2.7257 0.2381 0.7767 12698TIP3 H2 8994 2.168 9.152 5.508 -0.0621 -0.1308 0.1833 12699TIP3 OH2 8995 1.836 7.871 15.081 0.3188 0.3936 -0.1489 12699TIP3 H1 8996 1.810 7.929 15.009 1.8358 0.7124 -0.4883 12699TIP3 H2 8997 1.817 7.922 15.160 0.0873 0.6724 -0.3793 12700TIP3 OH2 8998 9.840 8.940 3.314 -0.1232 -0.3673 -0.5799 12700TIP3 H1 8999 9.903 8.882 3.271 1.1724 1.9598 -2.0014 12700TIP3 H2 9000 9.890 8.982 3.383 -0.9541 -0.6173 0.1940 12701TIP3 OH2 9001 1.336 4.260 14.327 -0.1780 0.2443 0.1402 12701TIP3 H1 9002 1.307 4.309 14.249 -1.7969 -1.0448 -0.1262 12701TIP3 H2 9003 1.289 4.302 14.399 -0.3371 0.0965 0.1240 12702TIP3 OH2 9004 1.849 1.564 13.642 -0.0911 -0.2800 -0.3803 12702TIP3 H1 9005 1.844 1.491 13.580 -2.9851 -0.9066 0.4405 12702TIP3 H2 9006 1.936 1.600 13.629 0.5531 -2.3425 -2.5629 12703TIP3 OH2 9007 5.411 5.687 3.585 -0.0239 -0.3493 -0.5627 12703TIP3 H1 9008 5.461 5.767 3.601 1.2223 -1.1518 -0.3046 12703TIP3 H2 9009 5.472 5.616 3.603 -1.2264 -1.3807 -0.3731 12704TIP3 OH2 9010 8.909 9.702 3.730 -0.3562 -0.0012 -0.3575 12704TIP3 H1 9011 8.990 9.713 3.680 0.8126 2.2167 1.7902 12704TIP3 H2 9012 8.855 9.778 3.706 -0.4122 0.2674 0.5748 12705TIP3 OH2 9013 7.588 12.025 3.736 -0.7287 0.4508 0.0783 12705TIP3 H1 9014 7.636 11.961 3.788 -0.0062 0.8170 -0.1206 12705TIP3 H2 9015 7.589 11.989 3.647 -0.6163 0.5718 0.0302 12706TIP3 OH2 9016 2.696 11.487 15.331 -0.2110 0.0066 0.2624 12706TIP3 H1 9017 2.600 11.489 15.334 -0.1978 1.9604 0.5926 12706TIP3 H2 9018 2.722 11.448 15.414 -0.6939 -0.2837 0.2830 12707TIP3 OH2 9019 7.772 12.033 0.544 -0.3430 -0.1775 -0.7050 12707TIP3 H1 9020 7.769 11.943 0.512 -1.5390 -0.6945 0.7231 12707TIP3 H2 9021 7.833 12.030 0.618 0.5221 0.4607 -1.3772 12708TIP3 OH2 9022 1.767 7.502 15.424 -0.5546 -0.0287 0.2834 12708TIP3 H1 9023 1.717 7.433 15.382 -2.1832 0.7443 0.8434 12708TIP3 H2 9024 1.799 7.557 15.352 -0.3085 -0.6482 -0.0886 12709TIP3 OH2 9025 9.620 10.926 10.171 -0.3352 -0.0593 0.6105 12709TIP3 H1 9026 9.596 10.857 10.108 2.2568 -0.2686 -0.2403 12709TIP3 H2 9027 9.615 10.882 10.256 1.2384 -1.3424 0.0912 12710TIP3 OH2 9028 4.367 5.540 1.916 0.3306 0.1317 -0.4030 12710TIP3 H1 9029 4.449 5.496 1.892 1.1918 1.1062 0.6772 12710TIP3 H2 9030 4.336 5.578 1.834 1.4216 0.4703 -0.6812 12711TIP3 OH2 9031 8.997 10.839 8.824 -0.2422 0.0439 0.3959 12711TIP3 H1 9032 9.085 10.867 8.850 0.4093 -1.8780 0.4460 12711TIP3 H2 9033 9.009 10.748 8.795 -2.3714 -0.5507 1.2406 12712TIP3 OH2 9034 12.063 6.315 15.274 -0.6200 0.0953 -0.2107 12712TIP3 H1 9035 11.981 6.365 15.275 -0.6358 0.0766 0.4709 12712TIP3 H2 9036 12.118 6.361 15.210 -1.7215 -0.8624 -1.9147 12713TIP3 OH2 9037 4.888 1.183 12.245 -0.4774 -0.1388 -0.2756 12713TIP3 H1 9038 4.840 1.230 12.177 0.5491 0.6292 -0.4899 12713TIP3 H2 9039 4.935 1.251 12.293 -0.8236 -0.7099 0.9365 12714TIP3 OH2 9040 0.993 8.109 3.063 0.3021 0.3434 0.3703 12714TIP3 H1 9041 0.916 8.119 3.119 0.9580 0.7870 1.2132 12714TIP3 H2 9042 1.027 8.022 3.085 -0.5889 -0.3637 -0.8509 12715TIP3 OH2 9043 1.223 2.367 15.290 -0.4776 -0.3133 0.1382 12715TIP3 H1 9044 1.286 2.311 15.245 0.8964 0.7521 0.6413 12715TIP3 H2 9045 1.175 2.411 15.219 0.0040 -0.4333 -0.2693 12716TIP3 OH2 9046 3.641 5.597 15.397 0.5675 -0.0325 -0.6557 12716TIP3 H1 9047 3.725 5.644 15.398 0.4375 0.2100 -0.7831 12716TIP3 H2 9048 3.579 5.661 15.360 0.5457 -0.5710 -1.5941 12717TIP3 OH2 9049 5.061 2.878 13.578 0.0029 0.0649 0.0621 12717TIP3 H1 9050 5.004 2.915 13.512 -0.0392 0.9828 0.5893 12717TIP3 H2 9051 5.075 2.949 13.640 0.9443 -0.4321 0.4456 12718TIP3 OH2 9052 2.014 8.710 2.309 -0.2322 0.0097 0.1348 12718TIP3 H1 9053 1.945 8.715 2.244 0.6609 0.1365 -0.8359 12718TIP3 H2 9054 2.010 8.794 2.355 -0.9429 -0.1249 0.3263 12719TIP3 OH2 9055 6.538 4.057 1.773 -0.5848 -0.3605 -0.8108 12719TIP3 H1 9056 6.494 4.110 1.840 0.0769 -0.1029 -0.5802 12719TIP3 H2 9057 6.475 3.987 1.754 -1.0377 -0.0823 -0.3769 12720TIP3 OH2 9058 7.560 4.614 9.739 0.9094 -0.2352 0.4814 12720TIP3 H1 9059 7.612 4.663 9.675 -0.1212 -0.7529 -0.8150 12720TIP3 H2 9060 7.589 4.523 9.728 1.4899 -0.1840 1.5345 12721TIP3 OH2 9061 7.524 0.289 3.078 -0.0604 -0.5940 -0.3613 12721TIP3 H1 9062 7.435 0.276 3.044 -0.0523 0.0451 -0.6490 12721TIP3 H2 9063 7.517 0.272 3.171 -0.4073 -0.9175 -0.4454 12722TIP3 OH2 9064 1.703 11.081 12.217 -0.3961 0.5005 0.2620 12722TIP3 H1 9065 1.758 11.132 12.276 -1.3457 0.4746 1.2068 12722TIP3 H2 9066 1.621 11.131 12.212 0.0679 1.1185 -1.9893 12723TIP3 OH2 9067 0.295 3.433 14.082 -0.0768 0.1654 0.2158 12723TIP3 H1 9068 0.324 3.464 13.996 -1.0495 -0.3558 -0.3262 12723TIP3 H2 9069 0.200 3.425 14.073 -0.3183 1.1225 1.6850 12724TIP3 OH2 9070 4.464 0.435 1.055 0.9893 -0.1724 0.1563 12724TIP3 H1 9071 4.458 0.497 0.983 0.3077 -0.3949 0.0117 12724TIP3 H2 9072 4.502 0.356 1.016 0.0133 -0.5176 -0.1199 12725TIP3 OH2 9073 1.657 1.414 4.578 0.0073 -0.0396 0.4072 12725TIP3 H1 9074 1.568 1.389 4.553 -0.3113 -0.4226 1.8094 12725TIP3 H2 9075 1.659 1.509 4.568 0.4423 -0.2772 -2.5993 12726TIP3 OH2 9076 9.806 7.873 2.203 -0.3456 -0.3440 -0.2861 12726TIP3 H1 9077 9.853 7.842 2.280 1.0721 1.0012 -0.5733 12726TIP3 H2 9078 9.744 7.938 2.237 0.2009 0.1659 -0.2390 12727TIP3 OH2 9079 8.494 10.107 5.038 -0.0644 -0.2350 0.2089 12727TIP3 H1 9080 8.414 10.078 4.994 1.2536 -1.6892 -1.4151 12727TIP3 H2 9081 8.556 10.121 4.966 1.3367 0.1462 1.4575 12728TIP3 OH2 9082 9.121 10.730 11.921 -0.0193 0.5162 0.3214 12728TIP3 H1 9083 9.033 10.724 11.884 0.1792 2.5369 -0.5724 12728TIP3 H2 9084 9.136 10.824 11.933 1.9834 0.2080 0.5646 12729TIP3 OH2 9085 10.987 5.460 11.690 -0.2753 -0.2069 -0.1281 12729TIP3 H1 9086 11.045 5.485 11.619 2.6345 1.4358 2.5508 12729TIP3 H2 9087 11.006 5.367 11.704 -1.6202 -0.8142 -2.0135 12730TIP3 OH2 9088 3.904 9.552 15.077 -0.3593 0.0141 -0.1946 12730TIP3 H1 9089 3.927 9.604 15.000 1.3877 -0.5911 -0.1382 12730TIP3 H2 9090 3.892 9.616 15.147 1.0645 0.4140 -0.2860 12731TIP3 OH2 9091 2.064 3.752 12.168 -0.1892 -0.5007 -0.2765 12731TIP3 H1 9092 2.005 3.767 12.242 1.1772 0.3918 0.6786 12731TIP3 H2 9093 2.094 3.662 12.180 2.2811 0.5010 2.0365 12732TIP3 OH2 9094 7.408 6.700 11.514 0.5534 0.0181 -0.5520 12732TIP3 H1 9095 7.349 6.667 11.447 0.3821 0.8757 -0.8395 12732TIP3 H2 9096 7.490 6.652 11.500 -0.3282 -1.9208 0.4946 12733TIP3 OH2 9097 8.727 2.296 3.246 -0.3757 0.8851 -0.4514 12733TIP3 H1 9098 8.657 2.300 3.311 0.5767 -2.3765 1.0021 12733TIP3 H2 9099 8.802 2.339 3.288 -0.1660 0.0261 0.0885 12734TIP3 OH2 9100 3.013 2.964 3.049 0.0035 0.7385 0.0551 12734TIP3 H1 9101 2.968 2.958 2.965 -1.0923 1.7927 0.5403 12734TIP3 H2 9102 2.955 2.919 3.110 1.4114 -1.2115 0.0711 12735TIP3 OH2 9103 11.728 9.194 0.289 -0.3003 0.2540 -0.6531 12735TIP3 H1 9104 11.745 9.287 0.282 0.9678 -0.0086 -1.4019 12735TIP3 H2 9105 11.791 9.153 0.229 -0.6293 -1.0909 -0.1272 12736TIP3 OH2 9106 3.304 1.014 14.899 0.4325 0.3241 -0.5424 12736TIP3 H1 9107 3.255 0.961 14.962 -1.2778 0.9233 -1.2909 12736TIP3 H2 9108 3.382 0.963 14.879 -0.1115 -0.9017 0.3704 12737TIP3 OH2 9109 7.530 7.216 12.171 -0.1148 0.1933 0.1096 12737TIP3 H1 9110 7.481 7.286 12.215 -0.5401 0.6085 -0.9960 12737TIP3 H2 9111 7.581 7.261 12.104 2.0357 -0.1972 1.4192 12738TIP3 OH2 9112 5.312 5.379 3.251 -0.3136 0.1618 0.4131 12738TIP3 H1 9113 5.377 5.448 3.238 -2.1098 1.9597 0.5133 12738TIP3 H2 9114 5.261 5.407 3.327 -0.5112 -1.7976 1.0758 12739TIP3 OH2 9115 1.970 5.168 15.058 0.4238 -0.0083 -0.2176 12739TIP3 H1 9116 2.038 5.221 15.102 2.0747 -1.0263 -1.4151 12739TIP3 H2 9117 1.919 5.132 15.130 1.7070 0.0926 0.7883 12740TIP3 OH2 9118 7.374 0.170 1.801 0.2051 0.6274 -0.6568 12740TIP3 H1 9119 7.379 0.121 1.883 0.1816 -1.3947 -1.7932 12740TIP3 H2 9120 7.422 0.117 1.738 1.1111 2.6372 -1.7602 12741TIP3 OH2 9121 9.965 10.254 11.396 0.2072 0.0980 -0.1628 12741TIP3 H1 9122 10.025 10.270 11.324 1.6588 1.0288 1.1962 12741TIP3 H2 9123 9.960 10.159 11.403 1.0033 0.0110 -0.7286 12742TIP3 OH2 9124 11.019 8.454 1.408 0.0069 0.3036 0.3245 12742TIP3 H1 9125 11.043 8.363 1.392 0.7940 0.4745 0.5067 12742TIP3 H2 9126 10.964 8.478 1.334 0.7215 0.0223 -0.3084 12743TIP3 OH2 9127 10.579 5.963 2.537 -0.0208 0.6198 0.3012 12743TIP3 H1 9128 10.546 5.883 2.577 1.0412 1.1163 2.2762 12743TIP3 H2 9129 10.671 5.944 2.517 -0.0967 0.9447 -0.3969 12744TIP3 OH2 9130 11.281 8.742 2.732 -0.0208 -0.5320 0.0061 12744TIP3 H1 9131 11.360 8.793 2.752 0.6221 -1.6327 0.3701 12744TIP3 H2 9132 11.248 8.780 2.650 0.7152 0.1292 0.0010 12745TIP3 OH2 9133 10.673 5.189 9.378 -0.5582 -0.2557 -0.2033 12745TIP3 H1 9134 10.675 5.117 9.314 -1.0978 0.3994 -0.9750 12745TIP3 H2 9135 10.584 5.223 9.372 -0.6309 -0.2224 0.9617 12746TIP3 OH2 9136 1.625 4.213 14.012 0.3986 -0.2754 -1.1939 12746TIP3 H1 9137 1.550 4.162 13.982 2.1681 -3.0765 -1.2226 12746TIP3 H2 9138 1.671 4.154 14.073 1.3630 2.1923 0.6240 12747TIP3 OH2 9139 1.688 3.844 3.691 -0.2333 0.1906 0.2180 12747TIP3 H1 9140 1.632 3.774 3.724 -0.7865 -0.2619 -1.5977 12747TIP3 H2 9141 1.638 3.883 3.619 0.8605 1.2419 -0.0007 12748TIP3 OH2 9142 0.508 8.418 15.447 -0.2471 -0.7157 -0.2364 12748TIP3 H1 9143 0.580 8.375 15.402 -0.3518 0.6984 -1.8481 12748TIP3 H2 9144 0.549 8.488 0.037 -0.4669 0.2016 -1.2917 12749TIP3 OH2 9145 9.730 9.868 14.944 -0.1770 0.4482 0.0143 12749TIP3 H1 9146 9.702 9.848 15.034 -0.9726 -0.8098 -0.4783 12749TIP3 H2 9147 9.796 9.803 14.924 0.9183 1.5060 0.0928 12750TIP3 OH2 9148 4.294 11.915 10.184 0.0128 0.5550 -0.3236 12750TIP3 H1 9149 4.257 11.884 10.267 -0.0141 1.8361 0.1561 12750TIP3 H2 9150 4.368 11.856 10.168 -2.0364 -1.9633 -1.2151 12751TIP3 OH2 9151 4.972 1.737 10.195 0.0215 0.2083 0.3546 12751TIP3 H1 9152 5.016 1.655 10.177 1.4426 0.8625 0.7612 12751TIP3 H2 9153 4.883 1.725 10.160 0.6328 -0.9802 -0.8531 12752TIP3 OH2 9154 2.402 7.552 14.910 -0.5096 0.1459 0.3486 12752TIP3 H1 9155 2.356 7.612 14.851 0.5665 1.0792 0.4274 12752TIP3 H2 9156 2.332 7.510 14.961 -1.4945 -0.9181 -1.7611 12753TIP3 OH2 9157 9.984 0.006 1.029 -0.4758 -0.3599 -0.1640 12753TIP3 H1 9158 9.928 0.082 1.040 -0.5833 -0.2409 -1.3533 12753TIP3 H2 9159 9.930 12.055 1.056 -0.2353 -0.0008 1.3798 12754TIP3 OH2 9160 12.020 8.087 0.308 0.1387 0.2213 0.2699 12754TIP3 H1 9161 12.112 8.108 0.327 0.5029 -0.6548 -0.4438 12754TIP3 H2 9162 11.991 8.156 0.249 -0.5655 2.1363 2.6784 12755TIP3 OH2 9163 9.001 9.698 11.618 0.0969 -0.1237 -0.0818 12755TIP3 H1 9164 9.019 9.712 11.711 -2.8155 -0.5354 0.6358 12755TIP3 H2 9165 8.949 9.775 11.591 0.6861 -0.1266 -1.3193 12756TIP3 OH2 9166 5.590 10.265 1.688 -0.5960 0.3640 0.5571 12756TIP3 H1 9167 5.612 10.349 1.649 -0.1450 -0.5036 -1.1572 12756TIP3 H2 9168 5.665 10.209 1.669 -0.8473 -0.4134 1.7456 12757TIP3 OH2 9169 2.150 4.063 13.213 -0.1145 -0.7069 -0.1674 12757TIP3 H1 9170 2.055 4.053 13.215 -0.1158 -1.0729 2.6211 12757TIP3 H2 9171 2.164 4.157 13.213 -0.4584 -0.6496 -0.7273 12758TIP3 OH2 9172 3.146 10.157 9.779 0.1427 -0.4394 -0.1951 12758TIP3 H1 9173 3.218 10.094 9.787 -0.1378 -0.5463 1.9435 12758TIP3 H2 9174 3.102 10.132 9.697 1.5879 -1.3507 -0.7427 12759TIP3 OH2 9175 6.822 10.017 2.389 -0.5230 -0.6484 0.5506 12759TIP3 H1 9176 6.831 9.962 2.467 -1.0762 -0.5324 0.6992 12759TIP3 H2 9177 6.745 9.983 2.344 0.0630 -1.0092 -0.1930 12760TIP3 OH2 9178 11.712 1.622 11.219 0.2308 -0.5211 0.0823 12760TIP3 H1 9179 11.801 1.617 11.186 -0.0577 1.6272 -1.2016 12760TIP3 H2 9180 11.717 1.687 11.289 -0.1111 -1.3676 0.9148 12761TIP3 OH2 9181 11.551 10.016 15.254 0.0766 0.1138 0.0381 12761TIP3 H1 9182 11.516 10.077 15.190 0.4019 0.3168 0.0507 12761TIP3 H2 9183 11.474 9.983 15.301 -0.2907 -0.9998 -1.2888 12762TIP3 OH2 9184 5.066 10.436 10.067 0.0005 -0.3156 0.7019 12762TIP3 H1 9185 5.099 10.364 10.013 -0.4112 -0.0817 0.1219 12762TIP3 H2 9186 5.115 10.513 10.036 1.5899 -0.5880 2.3970 12763TIP3 OH2 9187 3.650 11.119 13.288 -0.1443 -0.4916 -0.2217 12763TIP3 H1 9188 3.718 11.101 13.354 2.1208 1.8632 -1.7072 12763TIP3 H2 9189 3.698 11.123 13.205 -2.7368 -2.3160 -1.9517 12764TIP3 OH2 9190 3.593 3.891 5.682 0.2392 -0.5574 0.4629 12764TIP3 H1 9191 3.603 3.915 5.774 -1.4208 -1.3573 0.8964 12764TIP3 H2 9192 3.642 3.809 5.674 3.3694 1.2290 -0.2935 12765TIP3 OH2 9193 8.126 10.689 3.901 -0.5234 -0.2101 0.0787 12765TIP3 H1 9194 8.057 10.650 3.848 -0.2779 0.5903 -0.8564 12765TIP3 H2 9195 8.200 10.629 3.891 -0.8807 -0.7667 0.6282 12766TIP3 OH2 9196 8.252 4.039 11.519 0.8796 -0.5717 -0.1573 12766TIP3 H1 9197 8.257 4.051 11.614 0.4147 -1.5261 -0.0027 12766TIP3 H2 9198 8.203 3.958 11.507 1.2892 -0.6830 -1.2132 12767TIP3 OH2 9199 0.828 0.685 3.790 -0.0100 -0.1490 -0.0685 12767TIP3 H1 9200 0.778 0.612 3.756 0.4110 -0.9101 0.8731 12767TIP3 H2 9201 0.779 0.713 3.868 0.7886 -0.6635 0.6452 12768TIP3 OH2 9202 8.454 9.548 13.518 -0.4831 -0.4963 0.8323 12768TIP3 H1 9203 8.532 9.532 13.571 -1.1790 -0.3610 1.9412 12768TIP3 H2 9204 8.383 9.506 13.567 -1.1388 -0.4049 -0.0283 12769TIP3 OH2 9205 9.845 1.050 2.190 -0.1591 -0.4226 -0.1873 12769TIP3 H1 9206 9.795 0.986 2.141 -1.9001 1.0128 -0.3891 12769TIP3 H2 9207 9.849 1.127 2.133 -0.9179 0.7523 1.2795 12770TIP3 OH2 9208 11.879 6.825 15.068 0.2681 -0.3952 0.5100 12770TIP3 H1 9209 11.854 6.874 14.990 -1.4091 -0.5257 0.9344 12770TIP3 H2 9210 11.944 6.881 15.112 -0.6100 0.8427 0.2904 12771TIP3 OH2 9211 0.470 5.296 0.578 0.2978 -0.4640 0.1838 12771TIP3 H1 9212 0.551 5.310 0.530 -0.1856 -0.8504 -0.7780 12771TIP3 H2 9213 0.488 5.330 0.666 0.3609 2.8890 -0.9462 12772TIP3 OH2 9214 1.366 6.229 10.865 0.1288 -0.3479 0.4735 12772TIP3 H1 9215 1.335 6.195 10.781 -0.6494 -0.6974 0.8963 12772TIP3 H2 9216 1.308 6.302 10.885 0.7502 0.1827 0.3786 12773TIP3 OH2 9217 0.438 8.642 14.959 -0.0281 0.8728 -0.0919 12773TIP3 H1 9218 0.369 8.593 15.003 0.3826 -1.0530 -1.4657 12773TIP3 H2 9219 0.394 8.720 14.924 -1.4841 -0.1975 -0.7493 12774TIP3 OH2 9220 7.075 10.333 3.212 -0.2159 -0.0007 -0.7631 12774TIP3 H1 9221 7.017 10.285 3.153 -0.9587 -0.2905 0.1640 12774TIP3 H2 9222 7.100 10.268 3.278 -1.4664 0.9005 0.6765 12775TIP3 OH2 9223 1.646 1.129 0.400 -0.9207 0.4257 0.1817 12775TIP3 H1 9224 1.604 1.214 0.388 -1.7203 0.0046 -0.0792 12775TIP3 H2 9225 1.735 1.140 0.365 -0.8333 1.3082 0.6699 12776TIP3 OH2 9226 8.140 1.526 12.720 0.4728 0.3294 0.1190 12776TIP3 H1 9227 8.175 1.437 12.719 -0.3878 -0.0260 -1.2221 12776TIP3 H2 9228 8.189 1.571 12.651 1.2295 1.0552 1.0949 12777TIP3 OH2 9229 3.443 3.858 13.734 -0.2832 0.2897 -0.4583 12777TIP3 H1 9230 3.436 3.791 13.667 0.3893 -0.4659 0.2069 12777TIP3 H2 9231 3.532 3.891 13.727 0.6175 -1.4470 1.5288 12778TIP3 OH2 9232 6.547 9.833 13.044 -0.2865 0.1445 0.5297 12778TIP3 H1 9233 6.631 9.799 13.013 0.0479 1.3584 0.0480 12778TIP3 H2 9234 6.569 9.915 13.087 -1.0295 -0.4077 2.0342 12779TIP3 OH2 9235 11.089 5.551 13.123 0.3298 0.0795 0.3477 12779TIP3 H1 9236 11.059 5.616 13.187 0.5188 1.2549 -0.6967 12779TIP3 H2 9237 11.015 5.491 13.114 -0.2588 0.7390 0.5965 12780TIP3 OH2 9238 8.654 8.021 0.525 0.5327 -0.3964 0.1858 12780TIP3 H1 9239 8.683 8.034 0.616 1.7352 -0.2988 -0.1967 12780TIP3 H2 9240 8.681 8.101 0.480 -2.7741 0.9809 0.3334 12781TIP3 OH2 9241 11.651 7.429 14.835 0.3067 -0.1819 -0.1342 12781TIP3 H1 9242 11.576 7.375 14.811 1.1372 -2.1132 1.3422 12781TIP3 H2 9243 11.645 7.438 14.930 -0.1053 2.9054 -0.3556 12782TIP3 OH2 9244 0.420 8.768 5.135 -0.0301 0.5130 -0.0043 12782TIP3 H1 9245 0.490 8.708 5.159 0.1262 0.6771 -0.0488 12782TIP3 H2 9246 0.461 8.854 5.136 -0.6976 0.8699 1.9997 12783TIP3 OH2 9247 1.400 11.506 13.283 -0.1350 -0.5454 -0.3160 12783TIP3 H1 9248 1.487 11.545 13.280 -0.9583 1.4264 -0.1011 12783TIP3 H2 9249 1.395 11.465 13.370 0.4434 -0.3378 -0.1828 12784TIP3 OH2 9250 10.074 5.939 14.434 0.0972 0.4399 0.1349 12784TIP3 H1 9251 10.165 5.913 14.419 -0.0928 -0.9045 1.0964 12784TIP3 H2 9252 10.023 5.868 14.395 -0.5111 0.5847 0.6546 12785TIP3 OH2 9253 4.724 0.353 5.962 -0.5577 0.2714 -0.3009 12785TIP3 H1 9254 4.783 0.371 5.890 1.3960 -0.0989 1.1239 12785TIP3 H2 9255 4.706 0.259 5.955 3.0323 -0.7770 1.9479 12786TIP3 OH2 9256 9.178 0.162 9.516 0.2378 -0.1739 0.0873 12786TIP3 H1 9257 9.094 0.202 9.491 0.6542 0.1221 -0.8779 12786TIP3 H2 9258 9.233 0.172 9.438 0.4489 -2.4109 -0.1066 12787TIP3 OH2 9259 2.821 9.078 11.205 0.2256 0.1284 0.0596 12787TIP3 H1 9260 2.892 9.030 11.248 -0.3044 -0.1430 0.6457 12787TIP3 H2 9261 2.844 9.076 11.112 -0.3689 -2.3265 -0.1050 12788TIP3 OH2 9262 6.752 9.953 4.061 0.1492 0.6092 0.5051 12788TIP3 H1 9263 6.834 9.978 4.019 0.8938 -1.1616 0.7856 12788TIP3 H2 9264 6.754 9.857 4.060 -0.9930 0.5230 2.3002 12789TIP3 OH2 9265 4.190 7.116 13.115 -0.0971 -0.8287 0.6946 12789TIP3 H1 9266 4.221 7.026 13.121 -0.9669 -1.0152 3.2888 12789TIP3 H2 9267 4.236 7.163 13.184 -0.0905 0.6166 -0.2300 12790TIP3 OH2 9268 5.020 3.759 0.978 -0.5355 -0.8524 -0.3576 12790TIP3 H1 9269 5.062 3.675 0.959 1.1548 -0.4970 1.4804 12790TIP3 H2 9270 5.091 3.813 1.013 -2.2273 0.2898 1.4858 12791TIP3 OH2 9271 7.760 4.022 5.567 0.1547 -0.1417 -0.3789 12791TIP3 H1 9272 7.782 3.940 5.523 1.5173 1.8194 -3.6605 12791TIP3 H2 9273 7.676 4.048 5.530 0.0087 0.2682 0.2171 12792TIP3 OH2 9274 5.360 0.982 2.015 0.9756 0.0791 -0.0306 12792TIP3 H1 9275 5.396 0.930 2.087 0.9057 -1.0961 -0.8356 12792TIP3 H2 9276 5.348 0.921 1.943 0.4897 1.1208 -0.8742 12793TIP3 OH2 9277 1.831 2.426 11.324 -0.2248 -0.2105 0.4615 12793TIP3 H1 9278 1.843 2.521 11.324 2.7458 -0.4689 -0.8430 12793TIP3 H2 9279 1.845 2.400 11.233 2.0932 -2.1296 1.2535 12794TIP3 OH2 9280 0.518 5.378 13.286 -0.0898 -0.7747 0.6436 12794TIP3 H1 9281 0.443 5.359 13.343 1.3174 -0.8734 2.5417 12794TIP3 H2 9282 0.551 5.462 13.317 0.8147 -0.9137 0.0949 12795TIP3 OH2 9283 1.509 8.152 3.115 0.0645 -0.2657 0.6988 12795TIP3 H1 9284 1.525 8.128 3.024 -1.4612 -1.3762 0.6808 12795TIP3 H2 9285 1.530 8.245 3.119 -1.5950 0.2770 -1.2757 12796TIP3 OH2 9286 0.113 10.403 13.266 0.3120 -0.0539 0.4240 12796TIP3 H1 9287 0.169 10.404 13.188 -1.3991 0.6211 -0.8734 12796TIP3 H2 9288 0.139 10.480 13.316 1.0760 -0.1983 0.2485 12797TIP3 OH2 9289 11.435 5.708 1.109 0.0874 0.3336 -0.1658 12797TIP3 H1 9290 11.439 5.733 1.017 -0.0583 -1.0895 -0.5846 12797TIP3 H2 9291 11.446 5.613 1.108 -0.0334 0.2881 1.2793 12798TIP3 OH2 9292 0.169 0.027 2.332 -0.4711 0.1658 0.0205 12798TIP3 H1 9293 0.132 0.099 2.280 0.1571 0.2929 -0.2606 12798TIP3 H2 9294 0.104 0.012 2.400 -0.9720 0.4853 -0.3713 12799TIP3 OH2 9295 6.169 3.870 1.082 0.1321 0.2750 0.2896 12799TIP3 H1 9296 6.206 3.785 1.058 -3.9736 -1.8522 0.5683 12799TIP3 H2 9297 6.144 3.910 0.998 0.0985 0.2183 0.2726 12800TIP3 OH2 9298 8.218 5.773 13.282 0.4718 0.5431 -0.1033 12800TIP3 H1 9299 8.153 5.752 13.215 -0.1202 3.4635 -0.5595 12800TIP3 H2 9300 8.277 5.697 13.282 -1.0759 -0.7569 -1.9668 12801TIP3 OH2 9301 11.560 3.966 3.811 -0.2678 0.0112 -0.6584 12801TIP3 H1 9302 11.523 4.023 3.744 0.8006 0.2441 -1.0835 12801TIP3 H2 9303 11.580 3.885 3.764 1.5314 0.5599 -0.9480 12802TIP3 OH2 9304 9.688 10.492 6.041 0.0399 0.6017 0.1179 12802TIP3 H1 9305 9.664 10.572 5.994 0.5203 -0.2437 -1.6482 12802TIP3 H2 9306 9.769 10.514 6.087 -0.6214 1.5520 0.8485 12803TIP3 OH2 9307 2.073 9.804 0.305 0.3240 -0.0185 0.3136 12803TIP3 H1 9308 2.135 9.820 0.376 -0.7835 -0.2591 1.3564 12803TIP3 H2 9309 2.070 9.887 0.257 -0.8253 1.0403 2.0852 12804TIP3 OH2 9310 1.243 11.701 1.530 -0.3237 -0.1596 0.4649 12804TIP3 H1 9311 1.282 11.719 1.445 -0.8156 -0.4405 0.1792 12804TIP3 H2 9312 1.170 11.762 1.537 -0.3826 -0.2465 0.6172 12805TIP3 OH2 9313 3.948 3.894 12.870 0.7237 -0.3263 -0.2097 12805TIP3 H1 9314 3.866 3.859 12.905 0.7957 -0.3168 -0.0322 12805TIP3 H2 9315 3.984 3.823 12.817 0.7384 -0.4275 -0.0647 12806TIP3 OH2 9316 6.088 1.870 11.271 -0.3414 -0.5038 -0.2084 12806TIP3 H1 9317 6.034 1.795 11.295 -0.2926 -0.5734 -0.3127 12806TIP3 H2 9318 6.026 1.944 11.270 -0.4904 -0.6250 -0.5652 12807TIP3 OH2 9319 8.936 7.091 0.103 -0.2505 0.1696 -0.3400 12807TIP3 H1 9320 9.013 7.054 0.146 1.0197 1.5160 -1.3684 12807TIP3 H2 9321 8.874 7.018 0.098 0.9946 -0.9777 0.4221 12808TIP3 OH2 9322 8.799 1.864 5.452 0.1205 -0.1566 -0.1652 12808TIP3 H1 9323 8.744 1.787 5.464 0.5729 -0.4014 0.3867 12808TIP3 H2 9324 8.814 1.868 5.357 -1.4483 0.3504 -0.4180 12809TIP3 OH2 9325 0.980 9.021 10.282 0.0636 -0.3434 0.1333 12809TIP3 H1 9326 0.967 8.971 10.362 0.2622 0.4599 0.6788 12809TIP3 H2 9327 1.020 9.103 10.311 -1.1025 0.5350 -0.6324 12810TIP3 OH2 9328 4.216 8.493 3.031 0.0270 0.0300 0.2696 12810TIP3 H1 9329 4.210 8.572 3.086 2.8074 0.2618 0.3791 12810TIP3 H2 9330 4.232 8.527 2.943 -1.2933 -0.4186 -0.1713 12811TIP3 OH2 9331 3.376 6.005 14.514 0.1772 0.3003 0.5156 12811TIP3 H1 9332 3.407 6.002 14.605 0.1006 0.6538 0.5559 12811TIP3 H2 9333 3.286 5.970 14.518 0.6753 -1.0720 0.3430 12812TIP3 OH2 9334 12.047 9.291 3.164 -0.3341 0.3161 0.1355 12812TIP3 H1 9335 12.107 9.353 3.205 0.9847 -0.7211 -0.1553 12812TIP3 H2 9336 12.080 9.282 3.075 -1.6706 0.6320 -0.4247 12813TIP3 OH2 9337 8.922 3.814 15.038 -0.5379 0.0512 0.2866 12813TIP3 H1 9338 9.010 3.787 15.064 -0.2244 0.5197 -0.2737 12813TIP3 H2 9339 8.875 3.822 15.121 0.2556 0.8591 0.6775 12814TIP3 OH2 9340 3.326 11.385 10.863 -0.8240 -0.0507 -0.2422 12814TIP3 H1 9341 3.356 11.440 10.936 -2.5434 0.3197 0.2169 12814TIP3 H2 9342 3.350 11.296 10.889 0.2411 0.2593 -0.1023 12815TIP3 OH2 9343 9.472 9.161 0.312 0.0684 0.4378 -0.1350 12815TIP3 H1 9344 9.497 9.184 0.401 -1.9735 2.4365 -0.0079 12815TIP3 H2 9345 9.396 9.215 0.293 -0.1132 -0.5944 -2.7944 12816TIP3 OH2 9346 3.581 7.384 11.891 -0.4144 -0.3336 0.0365 12816TIP3 H1 9347 3.663 7.335 11.887 -1.8087 -2.7259 -1.9568 12816TIP3 H2 9348 3.534 7.360 11.811 -3.0779 0.9322 1.0878 12817TIP3 OH2 9349 1.481 5.380 9.932 0.0994 0.0580 -0.1203 12817TIP3 H1 9350 1.466 5.423 9.848 -1.4728 1.4146 0.8059 12817TIP3 H2 9351 1.424 5.303 9.930 -0.6351 0.5852 0.0384 12818TIP3 OH2 9352 2.945 10.599 3.120 -0.1475 -0.0788 0.7624 12818TIP3 H1 9353 2.908 10.558 3.042 1.6503 0.5259 -0.4749 12818TIP3 H2 9354 3.000 10.532 3.159 -0.1630 -0.0303 0.8696 12819TIP3 OH2 9355 3.220 0.726 13.752 0.5700 0.6753 0.1584 12819TIP3 H1 9356 3.167 0.793 13.710 0.5422 0.4064 -0.2432 12819TIP3 H2 9357 3.295 0.773 13.788 -0.6704 1.2997 2.0658 12820TIP3 OH2 9358 10.082 4.952 3.648 0.1794 0.6704 -0.0066 12820TIP3 H1 9359 10.034 4.870 3.638 0.3994 0.4907 0.3731 12820TIP3 H2 9360 10.173 4.929 3.627 0.5152 0.4560 1.5407 12821TIP3 OH2 9361 3.422 9.632 13.144 -0.0232 -0.4881 0.4278 12821TIP3 H1 9362 3.469 9.581 13.078 2.9249 -0.1607 2.1110 12821TIP3 H2 9363 3.410 9.718 13.104 -0.7541 -1.0699 -0.6561 12822TIP3 OH2 9364 4.240 11.112 14.436 0.6912 0.0981 0.1245 12822TIP3 H1 9365 4.234 11.017 14.438 -0.6125 0.1454 -0.2968 12822TIP3 H2 9366 4.275 11.136 14.522 -0.3732 -0.6942 0.8059 12823TIP3 OH2 9367 3.360 1.945 1.698 -0.0964 0.1837 -0.3598 12823TIP3 H1 9368 3.434 1.886 1.709 1.2724 1.9674 0.5488 12823TIP3 H2 9369 3.332 1.966 1.787 -0.1946 1.2862 -0.6359 12824TIP3 OH2 9370 9.902 0.553 10.631 -0.2078 -0.5362 -0.0406 12824TIP3 H1 9371 9.908 0.645 10.656 -0.4004 -0.2915 -0.8859 12824TIP3 H2 9372 9.993 0.522 10.635 0.5080 0.6836 -3.3925 12825TIP3 OH2 9373 11.595 5.357 9.688 -0.6359 0.2961 0.5493 12825TIP3 H1 9374 11.509 5.393 9.666 -0.8788 0.6381 1.9609 12825TIP3 H2 9375 11.645 5.432 9.719 0.7352 0.4064 -1.7103 12826TIP3 OH2 9376 3.686 9.724 2.749 -0.3708 -0.0509 0.1125 12826TIP3 H1 9377 3.683 9.686 2.837 1.0614 0.7961 0.5580 12826TIP3 H2 9378 3.767 9.692 2.711 -0.9947 -0.4374 -0.9479 12827TIP3 OH2 9379 5.972 2.629 4.146 -0.4978 0.0573 0.1446 12827TIP3 H1 9380 6.017 2.675 4.217 1.1694 0.0444 -0.8477 12827TIP3 H2 9381 6.042 2.601 4.087 -1.6740 -1.6589 -0.5192 12828TIP3 OH2 9382 1.041 8.316 15.372 -0.7907 -0.5035 -0.2795 12828TIP3 H1 9383 0.970 8.359 15.421 -0.2064 0.1885 -0.0137 12828TIP3 H2 9384 1.120 8.359 15.404 -0.1841 -1.7658 -0.0399 12829TIP3 OH2 9385 9.791 6.275 13.496 -0.0147 -0.5721 0.9329 12829TIP3 H1 9386 9.795 6.274 13.592 -0.4451 1.2921 0.9987 12829TIP3 H2 9387 9.879 6.298 13.468 -0.3280 0.7229 0.9654 12830TIP3 OH2 9388 4.070 12.104 12.463 -1.0951 -0.0235 0.0631 12830TIP3 H1 9389 3.985 0.007 12.428 -1.2236 0.7505 0.9261 12830TIP3 H2 9390 4.050 12.064 12.548 -0.5743 0.4884 0.4319 12831TIP3 OH2 9391 9.020 6.461 11.092 -0.2741 0.1149 -0.7520 12831TIP3 H1 9392 8.971 6.395 11.141 -2.8100 1.7133 -0.9496 12831TIP3 H2 9393 9.048 6.416 11.012 -3.0475 -0.5082 -1.5069 12832TIP3 OH2 9394 10.941 0.334 12.203 -0.2476 0.3917 -0.0695 12832TIP3 H1 9395 10.889 0.335 12.283 -0.8910 -1.0648 -0.4452 12832TIP3 H2 9396 10.881 0.361 12.134 -0.2080 -0.2035 -0.3408 12833TIP3 OH2 9397 5.140 4.694 13.485 0.1576 -0.0073 0.3658 12833TIP3 H1 9398 5.060 4.668 13.530 -0.3752 2.6461 1.1673 12833TIP3 H2 9399 5.210 4.665 13.543 -0.1742 -2.0325 -0.1667 12834TIP3 OH2 9400 2.710 3.014 12.145 -0.3649 -0.2764 0.5001 12834TIP3 H1 9401 2.665 3.091 12.110 0.4609 -0.9026 -2.1847 12834TIP3 H2 9402 2.801 3.043 12.158 -0.6907 -0.0180 2.3597 12835TIP3 OH2 9403 4.255 11.276 2.534 -0.4233 0.2313 0.4899 12835TIP3 H1 9404 4.297 11.253 2.451 1.2791 -0.0607 1.3805 12835TIP3 H2 9405 4.247 11.193 2.580 -0.4107 0.5243 1.0266 12836TIP3 OH2 9406 0.651 3.130 3.277 0.2878 -0.0633 -0.2221 12836TIP3 H1 9407 0.675 3.038 3.266 -0.9624 -0.6612 1.4844 12836TIP3 H2 9408 0.572 3.128 3.332 0.6673 2.0481 0.5258 12837TIP3 OH2 9409 1.786 9.109 0.301 0.4960 -0.0221 -0.2350 12837TIP3 H1 9410 1.839 9.188 0.288 2.5340 -0.9183 1.8065 12837TIP3 H2 9411 1.715 9.136 0.360 0.3728 0.5814 -0.6589 12838TIP3 OH2 9412 3.679 4.472 15.265 -0.2052 0.2722 -0.1578 12838TIP3 H1 9413 3.770 4.472 15.294 -0.7773 -0.0182 1.7966 12838TIP3 H2 9414 3.684 4.474 15.170 1.8228 1.0825 -0.0755 12839TIP3 OH2 9415 1.622 4.565 13.049 -0.0687 -0.2843 -0.1788 12839TIP3 H1 9416 1.586 4.654 13.059 2.8090 0.8125 1.7286 12839TIP3 H2 9417 1.656 4.563 12.960 1.1357 1.1456 0.1999 12840TIP3 OH2 9418 0.197 7.402 13.720 -0.0154 -0.3271 0.1916 12840TIP3 H1 9419 0.119 7.419 13.667 -0.3962 1.0627 1.1353 12840TIP3 H2 9420 0.167 7.412 13.810 1.2409 0.2326 0.5744 12841TIP3 OH2 9421 0.117 2.227 2.194 -0.3589 -0.2679 -0.3250 12841TIP3 H1 9422 0.122 2.288 2.120 0.0272 0.8744 0.6000 12841TIP3 H2 9423 0.070 2.151 2.160 -0.7582 0.5047 -1.5609 12842TIP3 OH2 9424 9.178 10.746 12.259 -0.0152 -0.7196 -0.4085 12842TIP3 H1 9425 9.270 10.736 12.232 0.6493 2.6097 0.1189 12842TIP3 H2 9426 9.180 10.735 12.354 0.4053 1.6253 -0.0633 12843TIP3 OH2 9427 6.910 3.449 4.599 0.2620 -0.8117 -0.5468 12843TIP3 H1 9428 6.964 3.400 4.537 1.3635 -0.0164 -0.2513 12843TIP3 H2 9429 6.943 3.423 4.685 -1.1354 -1.7715 -0.2657 12844TIP3 OH2 9430 4.319 9.798 0.751 0.2854 -0.1036 -0.1939 12844TIP3 H1 9431 4.255 9.868 0.735 -1.5881 -2.1177 -2.2854 12844TIP3 H2 9432 4.280 9.746 0.822 1.0254 0.2334 0.4654 12845TIP3 OH2 9433 7.840 4.529 1.680 -0.2932 -0.4739 0.4586 12845TIP3 H1 9434 7.823 4.603 1.739 0.8261 -0.2028 0.4578 12845TIP3 H2 9435 7.789 4.457 1.717 -2.9035 0.7242 -0.5624 12846TIP3 OH2 9436 6.956 11.324 10.050 -0.4288 0.5107 -0.3020 12846TIP3 H1 9437 6.885 11.387 10.063 0.7811 1.6434 1.2881 12846TIP3 H2 9438 6.966 11.283 10.136 1.6013 1.2446 -0.1539 12847TIP3 OH2 9439 3.063 5.752 11.909 0.3667 0.6002 0.0314 12847TIP3 H1 9440 3.129 5.816 11.881 0.0120 0.3579 -1.4417 12847TIP3 H2 9441 3.012 5.798 11.975 2.0374 0.7666 1.2619 12848TIP3 OH2 9442 2.817 10.880 5.477 0.8000 -0.7417 -0.2128 12848TIP3 H1 9443 2.743 10.842 5.429 0.0415 0.6838 -0.2237 12848TIP3 H2 9444 2.869 10.926 5.411 1.2989 -1.1169 -0.0880 12849TIP3 OH2 9445 8.233 7.271 13.674 -0.5780 0.2216 0.0811 12849TIP3 H1 9446 8.149 7.285 13.718 -0.3003 -0.9795 1.0453 12849TIP3 H2 9447 8.274 7.201 13.723 1.4685 1.4699 0.2579 12850TIP3 OH2 9448 11.353 5.105 10.902 -0.7587 -0.0781 0.1292 12850TIP3 H1 9449 11.358 5.010 10.910 1.3020 -0.1666 -1.2580 12850TIP3 H2 9450 11.396 5.139 10.980 -0.6084 -0.3211 0.1514 12851TIP3 OH2 9451 11.462 0.854 0.190 0.3824 0.1684 0.6120 12851TIP3 H1 9452 11.444 0.762 0.174 0.0853 0.5466 -1.4707 12851TIP3 H2 9453 11.432 0.899 0.111 1.9454 1.8816 0.9291 12852TIP3 OH2 9454 0.204 7.942 2.766 0.3214 0.2414 -0.3153 12852TIP3 H1 9455 0.212 7.847 2.756 -0.1347 0.3204 -1.6073 12852TIP3 H2 9456 0.237 7.978 2.683 -0.8114 1.1342 -0.4077 12853TIP3 OH2 9457 12.037 9.248 2.410 -0.2590 0.1851 0.5231 12853TIP3 H1 9458 11.988 9.211 2.336 -1.0901 1.1116 0.5868 12853TIP3 H2 9459 11.970 9.279 2.470 0.2797 3.3496 -0.3069 12854TIP3 OH2 9460 7.036 3.320 12.838 0.5289 0.6357 -0.0949 12854TIP3 H1 9461 7.059 3.387 12.775 -0.6500 0.0619 -1.1779 12854TIP3 H2 9462 6.945 3.298 12.819 0.5880 -0.5965 0.8493 12855TIP3 OH2 9463 6.869 2.272 9.770 -0.5190 0.7942 -0.6741 12855TIP3 H1 9464 6.951 2.319 9.757 -1.7079 2.0608 -5.3522 12855TIP3 H2 9465 6.801 2.337 9.752 -2.4512 -1.0265 -0.3519 12856TIP3 OH2 9466 10.030 4.931 12.463 -0.2313 0.6486 0.4211 12856TIP3 H1 9467 10.024 4.985 12.542 -1.7214 1.8582 -0.4610 12856TIP3 H2 9468 9.943 4.891 12.455 0.2618 -0.3836 0.0062 12857TIP3 OH2 9469 11.445 7.074 13.458 -0.2619 -0.1661 0.1170 12857TIP3 H1 9470 11.524 7.030 13.427 1.1899 1.4620 1.3617 12857TIP3 H2 9471 11.395 7.005 13.501 1.7281 -0.7473 1.6148 12858TIP3 OH2 9472 2.880 11.265 13.903 -0.2081 0.0198 0.0772 12858TIP3 H1 9473 2.817 11.208 13.948 -2.6480 0.8988 -2.0204 12858TIP3 H2 9474 2.912 11.323 13.972 -0.3362 -1.5765 1.5485 12859TIP3 OH2 9475 1.569 1.434 0.410 -0.1365 -0.4322 -0.1057 12859TIP3 H1 9476 1.518 1.509 0.440 -0.2118 -0.0805 -1.0573 12859TIP3 H2 9477 1.589 1.455 0.319 -0.0517 -1.5149 -0.3448 12860TIP3 OH2 9478 7.134 2.842 3.384 -0.1492 -0.2887 -0.0955 12860TIP3 H1 9479 7.098 2.855 3.472 0.0241 0.1978 -0.0905 12860TIP3 H2 9480 7.225 2.871 3.391 -0.2933 0.3029 -0.5693 12861TIP3 OH2 9481 6.217 2.555 14.681 0.2096 -0.1786 -0.2842 12861TIP3 H1 9482 6.294 2.561 14.625 -0.0377 0.4807 -0.5618 12861TIP3 H2 9483 6.204 2.461 14.693 0.5967 -0.3133 -0.8727 12862TIP3 OH2 9484 9.229 0.044 4.979 0.3002 0.1534 -0.2613 12862TIP3 H1 9485 9.203 0.111 5.042 0.3497 -0.5500 0.5172 12862TIP3 H2 9486 9.230 12.086 5.029 -0.8035 -0.6174 -1.4368 12863TIP3 OH2 9487 3.545 10.073 3.704 -0.1406 0.0532 -0.4091 12863TIP3 H1 9488 3.559 9.980 3.726 0.5164 -0.3336 -2.3168 12863TIP3 H2 9489 3.457 10.076 3.668 0.8678 -0.4309 -3.1091 12864TIP3 OH2 9490 1.180 8.744 4.312 -0.1888 -0.5036 0.1364 12864TIP3 H1 9491 1.149 8.722 4.224 -1.4688 0.5375 0.2919 12864TIP3 H2 9492 1.236 8.820 4.299 -1.1920 0.2800 0.3124 12865TIP3 OH2 9493 5.297 4.280 1.725 -0.0376 -1.2963 0.2820 12865TIP3 H1 9494 5.340 4.365 1.738 -0.1283 -1.0034 -1.2489 12865TIP3 H2 9495 5.352 4.235 1.662 -1.0480 -1.6023 -0.4016 12866TIP3 OH2 9496 3.739 3.070 0.518 0.5200 -0.3798 0.0184 12866TIP3 H1 9497 3.663 3.012 0.532 0.5148 -0.0433 1.4760 12866TIP3 H2 9498 3.700 3.154 0.495 0.3167 0.2856 2.4885 12867TIP3 OH2 9499 6.182 0.646 14.726 -0.6979 -0.0071 0.4307 12867TIP3 H1 9500 6.156 0.572 14.781 0.2911 1.2532 2.7565 12867TIP3 H2 9501 6.173 0.722 14.783 1.8039 1.2163 -0.6567 12868TIP3 OH2 9502 8.697 4.651 10.610 -0.2356 -0.3765 0.5410 12868TIP3 H1 9503 8.695 4.564 10.569 -0.8725 0.1300 -0.5252 12868TIP3 H2 9504 8.619 4.695 10.576 0.7069 1.0262 0.1453 12869TIP3 OH2 9505 2.041 4.417 11.016 0.3172 -0.3218 0.1118 12869TIP3 H1 9506 2.064 4.453 11.101 0.1388 -0.4683 0.2228 12869TIP3 H2 9507 1.949 4.441 11.004 0.2598 -0.5527 0.0893 12870TIP3 OH2 9508 3.362 2.177 14.489 0.4130 0.5236 -0.2008 12870TIP3 H1 9509 3.362 2.248 14.554 -1.2910 -0.3979 0.8713 12870TIP3 H2 9510 3.328 2.218 14.409 0.1745 1.1072 0.1918 12871TIP3 OH2 9511 4.220 2.756 1.282 -0.7352 0.2220 -0.9119 12871TIP3 H1 9512 4.227 2.752 1.187 -0.7244 -1.8427 -0.8787 12871TIP3 H2 9513 4.128 2.780 1.299 -0.8447 0.1783 -1.4357 12872TIP3 OH2 9514 0.973 1.845 6.301 0.1837 0.0442 0.3421 12872TIP3 H1 9515 1.058 1.888 6.288 0.6101 -0.5700 1.0448 12872TIP3 H2 9516 0.921 1.909 6.349 -0.3826 1.1368 -1.6250 12873TIP3 OH2 9517 4.326 6.134 12.147 -0.0701 0.0561 0.4117 12873TIP3 H1 9518 4.328 6.043 12.177 0.4294 0.2073 0.8517 12873TIP3 H2 9519 4.301 6.128 12.055 1.1838 -0.6293 0.0835 12874TIP3 OH2 9520 1.155 1.949 0.452 -0.2405 -0.2510 -0.0197 12874TIP3 H1 9521 1.170 2.044 0.450 -0.9766 -0.1153 0.3023 12874TIP3 H2 9522 1.235 1.912 0.490 0.5251 0.1271 -1.2330 12875TIP3 OH2 9523 10.392 6.398 3.940 -0.1425 0.0177 -0.3766 12875TIP3 H1 9524 10.316 6.352 3.976 -0.3441 -0.5693 -1.4913 12875TIP3 H2 9525 10.461 6.384 4.004 -0.5029 -0.9497 -0.1754 12876TIP3 OH2 9526 11.069 9.152 5.871 -0.0378 -0.1427 0.2688 12876TIP3 H1 9527 11.044 9.067 5.909 -1.2065 -0.0161 -0.1478 12876TIP3 H2 9528 11.164 9.147 5.860 -0.2335 -2.0197 -1.1722 12877TIP3 OH2 9529 0.542 7.376 13.060 0.1596 -0.3669 -1.0174 12877TIP3 H1 9530 0.523 7.296 13.011 0.8906 -0.1720 -1.6341 12877TIP3 H2 9531 0.491 7.444 13.015 0.1747 -0.3386 -0.9909 12878TIP3 OH2 9532 5.613 11.601 11.777 0.4369 -0.7621 0.2594 12878TIP3 H1 9533 5.532 11.557 11.805 0.1482 0.0361 0.6989 12878TIP3 H2 9534 5.681 11.534 11.788 -0.2436 -1.6709 -0.7598 12879TIP3 OH2 9535 10.554 8.547 1.982 0.3059 -0.0445 -0.1356 12879TIP3 H1 9536 10.462 8.523 1.982 0.1007 0.6372 1.2735 12879TIP3 H2 9537 10.585 8.524 2.070 0.5307 3.0216 0.7204 12880TIP3 OH2 9538 8.842 2.747 0.663 0.5210 -0.1559 -0.1749 12880TIP3 H1 9539 8.802 2.821 0.709 2.3101 1.6315 -1.3727 12880TIP3 H2 9540 8.819 2.760 0.571 0.9166 -1.0595 -0.4161 12881TIP3 OH2 9541 11.810 3.586 10.627 0.2554 0.2353 0.2826 12881TIP3 H1 9542 11.761 3.508 10.602 -0.9595 0.9591 0.3337 12881TIP3 H2 9543 11.814 3.639 10.548 0.1140 0.6091 0.5213 12882TIP3 OH2 9544 2.597 12.031 2.568 -0.4717 -0.3278 0.3117 12882TIP3 H1 9545 2.595 11.938 2.591 -4.4281 -0.6167 -0.4257 12882TIP3 H2 9546 2.615 12.076 2.650 -0.2537 -1.7058 1.0524 12883TIP3 OH2 9547 9.769 7.270 4.068 -0.0657 0.3085 -0.1583 12883TIP3 H1 9548 9.823 7.306 4.138 0.5179 0.6534 -0.7786 12883TIP3 H2 9549 9.780 7.331 3.995 0.2707 -0.6692 -0.9495 12884TIP3 OH2 9550 5.244 7.062 13.741 0.0687 0.0891 0.4608 12884TIP3 H1 9551 5.208 6.977 13.767 1.1580 -0.0399 1.7109 12884TIP3 H2 9552 5.199 7.085 13.660 -1.2384 -1.0279 0.8474 12885TIP3 OH2 9553 7.145 10.276 10.533 -0.2672 -0.6331 0.7040 12885TIP3 H1 9554 7.182 10.278 10.444 0.7497 2.4646 1.0512 12885TIP3 H2 9555 7.212 10.233 10.586 0.2277 -0.3112 0.3523 12886TIP3 OH2 9556 6.404 2.467 12.626 0.2043 0.5069 0.0934 12886TIP3 H1 9557 6.416 2.559 12.646 0.5500 0.5946 -0.4862 12886TIP3 H2 9558 6.312 2.458 12.602 -0.0362 0.5337 0.9973 12887TIP3 OH2 9559 1.424 8.344 4.860 -0.3833 0.3605 0.3000 12887TIP3 H1 9560 1.375 8.413 4.815 -0.9288 -0.7589 -0.8852 12887TIP3 H2 9561 1.431 8.375 4.950 0.9576 2.7825 -0.5405 12888TIP3 OH2 9562 4.438 4.742 10.841 0.5588 0.5168 0.0155 12888TIP3 H1 9563 4.378 4.786 10.781 1.7182 -1.5163 -2.8745 12888TIP3 H2 9564 4.494 4.812 10.874 -1.9894 2.1453 1.1828 12889TIP3 OH2 9565 10.601 11.165 13.534 -0.2425 -0.8672 0.2159 12889TIP3 H1 9566 10.661 11.140 13.604 1.1563 1.1149 -0.1990 12889TIP3 H2 9567 10.519 11.186 13.578 0.9732 1.5811 1.5012 12890TIP3 OH2 9568 10.648 4.902 1.507 0.1147 0.8722 -0.0557 12890TIP3 H1 9569 10.715 4.928 1.444 0.6527 0.6817 0.4318 12890TIP3 H2 9570 10.565 4.933 1.468 0.1094 -1.3786 -2.0539 12891TIP3 OH2 9571 8.496 11.783 14.560 -0.1777 -0.6619 0.2678 12891TIP3 H1 9572 8.557 11.781 14.634 -0.0828 0.0157 0.2164 12891TIP3 H2 9573 8.552 11.800 14.484 -0.3847 -0.4024 0.1728 12892TIP3 OH2 9574 2.514 8.525 5.717 -0.3756 0.0270 -0.0320 12892TIP3 H1 9575 2.422 8.512 5.739 -0.0484 1.3449 2.3743 12892TIP3 H2 9576 2.562 8.485 5.789 0.9083 0.9615 -0.3359 12893TIP3 OH2 9577 8.373 2.797 3.692 -0.7092 1.2980 0.9128 12893TIP3 H1 9578 8.396 2.811 3.784 0.0618 -1.1019 1.1458 12893TIP3 H2 9579 8.456 2.776 3.650 -1.4606 -0.7169 0.3389 12894TIP3 OH2 9580 8.961 7.782 4.068 0.1011 -0.3002 -0.7560 12894TIP3 H1 9581 9.051 7.752 4.056 0.7099 0.3390 1.6649 12894TIP3 H2 9582 8.910 7.701 4.073 1.0285 -0.8457 0.9117 12895TIP3 OH2 9583 3.637 5.933 12.642 -0.0712 -0.2517 0.0020 12895TIP3 H1 9584 3.598 5.927 12.555 -0.6341 0.6855 0.1750 12895TIP3 H2 9585 3.586 5.872 12.696 -0.1365 -0.3566 -0.1776 12896TIP3 OH2 9586 0.421 7.488 2.344 -1.1737 -0.7896 0.8794 12896TIP3 H1 9587 0.360 7.517 2.412 -0.2941 -0.1275 1.4006 12896TIP3 H2 9588 0.497 7.546 2.353 -0.9904 -0.7522 -0.5983 12897TIP3 OH2 9589 6.242 2.232 15.439 0.1693 -0.6791 0.1063 12897TIP3 H1 9590 6.261 2.147 15.398 1.2068 -0.5786 0.3504 12897TIP3 H2 9591 6.325 2.258 0.018 0.4168 1.3224 -1.5378 12898TIP3 OH2 9592 5.526 11.787 3.069 0.2594 -0.1263 0.3158 12898TIP3 H1 9593 5.601 11.836 3.035 0.4654 -0.6740 -0.0297 12898TIP3 H2 9594 5.491 11.742 2.992 -0.7198 0.4969 0.3732 12899TIP3 OH2 9595 1.171 6.456 1.079 0.3703 -0.1518 -0.2201 12899TIP3 H1 9596 1.252 6.419 1.115 1.4548 0.0427 -2.2886 12899TIP3 H2 9597 1.151 6.402 1.003 -0.7806 0.5428 -0.4465 12900TIP3 OH2 9598 12.012 11.641 4.790 -0.6493 -0.1245 -0.1728 12900TIP3 H1 9599 11.938 11.699 4.773 -0.4314 0.0530 -0.5301 12900TIP3 H2 9600 11.985 11.556 4.755 -1.9686 -0.9219 2.5206 12901TIP3 OH2 9601 6.621 1.355 0.722 -0.2467 0.5241 0.2088 12901TIP3 H1 9602 6.573 1.301 0.659 1.3428 -0.0218 -0.5731 12901TIP3 H2 9603 6.704 1.309 0.735 2.0901 3.6678 -2.0354 12902TIP3 OH2 9604 9.774 0.427 11.891 0.0738 -0.0873 0.2383 12902TIP3 H1 9605 9.699 0.403 11.837 -0.9146 0.8547 1.1410 12902TIP3 H2 9606 9.758 0.518 11.916 0.9904 -0.1851 1.2994 12903TIP3 OH2 9607 0.385 3.553 3.836 0.3538 0.2503 -0.2781 12903TIP3 H1 9608 0.374 3.647 3.824 -1.1056 0.5331 2.5140 12903TIP3 H2 9609 0.299 3.516 3.814 0.1857 -0.1091 0.9081 12904TIP3 OH2 9610 0.244 1.080 15.309 -0.1998 0.0944 -0.2056 12904TIP3 H1 9611 0.250 1.091 15.404 1.7697 0.6080 -0.3505 12904TIP3 H2 9612 0.322 1.123 15.275 -1.3899 0.8143 -2.1575 12905TIP3 OH2 9613 6.012 5.850 12.606 0.1705 -0.6287 -0.4620 12905TIP3 H1 9614 5.948 5.875 12.673 0.7488 -3.7035 1.4578 12905TIP3 H2 9615 5.959 5.817 12.534 -0.5383 -2.4063 0.7877 12906TIP3 OH2 9616 10.884 5.764 3.043 0.0320 0.1156 -0.2630 12906TIP3 H1 9617 10.971 5.804 3.049 0.0190 0.0025 1.1362 12906TIP3 H2 9618 10.898 5.679 3.003 0.3899 0.5630 -1.1117 12907TIP3 OH2 9619 1.499 5.734 2.402 -0.3555 0.3801 0.6467 12907TIP3 H1 9620 1.524 5.814 2.356 0.5997 -0.1889 0.1436 12907TIP3 H2 9621 1.484 5.670 2.333 -2.5437 0.4686 0.9642 12908TIP3 OH2 9622 8.012 4.263 13.501 -0.8825 0.3849 -0.7845 12908TIP3 H1 9623 8.018 4.261 13.596 -1.5770 -0.0936 -0.7446 12908TIP3 H2 9624 8.030 4.354 13.477 -1.3713 0.6471 -0.1553 12909TIP3 OH2 9625 4.629 6.674 0.774 -0.7250 -0.0588 0.4804 12909TIP3 H1 9626 4.689 6.644 0.706 -2.6319 -1.0532 -0.8552 12909TIP3 H2 9627 4.684 6.726 0.833 1.1087 0.4194 -1.5051 12910TIP3 OH2 9628 1.607 7.979 3.836 -0.3081 -0.2709 0.2197 12910TIP3 H1 9629 1.664 8.035 3.889 0.6954 0.3350 -1.4346 12910TIP3 H2 9630 1.564 8.039 3.775 -1.6106 -0.9254 0.4591 12911TIP3 OH2 9631 6.021 6.599 3.152 -0.4947 0.0052 0.3699 12911TIP3 H1 9632 6.074 6.526 3.120 -1.3053 -1.2408 1.7585 12911TIP3 H2 9633 6.038 6.670 3.090 -0.0576 -1.4946 -1.3053 12912TIP3 OH2 9634 5.893 1.227 1.355 -0.3579 0.1462 -0.3733 12912TIP3 H1 9635 5.914 1.199 1.266 2.2907 -0.3986 0.3225 12912TIP3 H2 9636 5.978 1.231 1.399 -1.7172 -1.5073 2.7169 12913TIP3 OH2 9637 8.647 0.133 12.812 0.2798 -0.2798 -0.1343 12913TIP3 H1 9638 8.557 0.164 12.821 0.3354 -0.2475 0.3149 12913TIP3 H2 9639 8.638 0.039 12.800 0.1947 -0.2909 0.0181 12914TIP3 OH2 9640 0.029 3.770 11.523 -0.0285 0.0871 -0.0827 12914TIP3 H1 9641 0.004 3.859 11.548 1.4542 0.3576 0.5665 12914TIP3 H2 9642 0.082 3.781 11.444 -1.1675 -0.3851 -0.9364 12915TIP3 OH2 9643 6.132 4.539 2.646 0.2815 0.4378 -0.0524 12915TIP3 H1 9644 6.169 4.612 2.597 -0.2053 -0.1436 -1.3195 12915TIP3 H2 9645 6.146 4.562 2.738 1.8455 1.2311 -0.4551 12916TIP3 OH2 9646 4.041 3.709 11.081 0.2725 0.1407 0.3740 12916TIP3 H1 9647 4.113 3.683 11.138 0.7735 0.2725 -0.1827 12916TIP3 H2 9648 4.009 3.626 11.044 -1.2720 -0.1487 2.2276 12917TIP3 OH2 9649 8.178 5.738 1.919 -0.7213 0.2698 0.0839 12917TIP3 H1 9650 8.090 5.775 1.910 -1.5902 -1.4200 1.1273 12917TIP3 H2 9651 8.216 5.785 1.993 -0.6151 1.1739 -0.5174 12918TIP3 OH2 9652 8.986 11.789 9.718 0.0972 0.2536 -0.5413 12918TIP3 H1 9653 9.034 11.729 9.775 0.0771 -1.0894 -1.8568 12918TIP3 H2 9654 8.898 11.793 9.757 0.5962 0.8619 0.5561 12919TIP3 OH2 9655 1.378 9.643 9.598 -0.1282 -0.0150 0.7246 12919TIP3 H1 9656 1.346 9.718 9.549 -0.0191 0.2638 1.0798 12919TIP3 H2 9657 1.368 9.569 9.538 0.4783 0.4015 0.0981 12920TIP3 OH2 9658 4.499 5.484 13.313 -0.3355 -0.2950 -0.0994 12920TIP3 H1 9659 4.551 5.407 13.335 -2.3669 -1.8823 -0.5455 12920TIP3 H2 9660 4.530 5.510 13.227 -0.1907 -1.1422 -0.3145 12921TIP3 OH2 9661 11.384 5.678 2.631 -0.6283 -0.2179 0.5699 12921TIP3 H1 9662 11.452 5.742 2.609 0.4974 -1.4432 0.3814 12921TIP3 H2 9663 11.307 5.731 2.651 1.1028 1.4054 3.5988 12922TIP3 OH2 9664 0.576 0.474 14.411 0.0539 -0.2147 -0.6487 12922TIP3 H1 9665 0.524 0.512 14.340 0.2043 2.0513 0.3805 12922TIP3 H2 9666 0.664 0.509 14.399 0.0686 0.2630 0.6717 12923TIP3 OH2 9667 1.501 9.007 10.573 -0.3186 -0.3951 -0.0064 12923TIP3 H1 9668 1.470 8.974 10.658 -1.6489 0.7857 -0.0071 12923TIP3 H2 9669 1.427 8.995 10.514 -0.9097 2.5610 -0.0072 12924TIP3 OH2 9670 0.584 1.827 4.140 0.2928 -0.0835 -0.1081 12924TIP3 H1 9671 0.558 1.794 4.054 0.6499 -1.8801 0.4360 12924TIP3 H2 9672 0.523 1.787 4.201 -1.2856 2.7555 0.3930 12925TIP3 OH2 9673 0.598 10.153 2.105 0.0843 0.0882 0.6143 12925TIP3 H1 9674 0.579 10.063 2.077 -0.7140 1.1927 -3.0103 12925TIP3 H2 9675 0.691 10.153 2.126 0.4792 -1.3151 -0.8861 12926TIP3 OH2 9676 11.983 3.385 14.748 -0.2081 -0.0144 -0.1416 12926TIP3 H1 9677 12.041 3.401 14.673 0.3931 -2.7056 -0.3838 12926TIP3 H2 9678 12.039 3.341 14.812 -1.3075 -0.0150 0.8380 12927TIP3 OH2 9679 11.108 1.771 11.984 0.5889 0.4312 0.6071 12927TIP3 H1 9680 11.099 1.816 11.900 0.0558 -0.6628 0.0527 12927TIP3 H2 9681 11.172 1.823 12.032 2.3024 0.1183 -1.1719 12928TIP3 OH2 9682 2.208 3.244 2.571 -0.4971 -0.0286 -0.2181 12928TIP3 H1 9683 2.300 3.264 2.584 -0.6038 2.1521 -2.2514 12928TIP3 H2 9684 2.172 3.321 2.529 -2.6261 -1.8891 -2.0853 12929TIP3 OH2 9685 10.091 6.109 0.283 -0.6820 0.0477 0.1426 12929TIP3 H1 9686 10.081 6.016 0.262 1.4721 -0.3318 0.5561 12929TIP3 H2 9687 10.011 6.131 0.330 0.3236 -2.7310 3.7147 12930TIP3 OH2 9688 7.366 3.327 2.877 0.1762 -0.2300 -0.3067 12930TIP3 H1 9689 7.450 3.359 2.911 -0.0788 -0.1391 0.2445 12930TIP3 H2 9690 7.313 3.311 2.955 -0.1387 -0.7932 -0.6305 12931TIP3 OH2 9691 2.770 11.744 0.241 -0.1821 -0.6302 0.0678 12931TIP3 H1 9692 2.709 11.721 0.311 -0.0267 -2.8073 -0.4282 12931TIP3 H2 9693 2.734 11.824 0.203 -3.3441 -2.3048 -0.8262 12932TIP3 OH2 9694 2.052 0.878 3.411 0.2212 -0.6042 -0.0684 12932TIP3 H1 9695 2.047 0.788 3.442 -3.8991 -0.9763 -1.1665 12932TIP3 H2 9696 2.012 0.930 3.480 1.3892 0.2698 -0.0101 12933TIP3 OH2 9697 0.386 0.420 13.645 0.2514 -0.6411 0.0275 12933TIP3 H1 9698 0.443 0.481 13.692 0.6414 0.6403 -1.9719 12933TIP3 H2 9699 0.437 0.340 13.638 1.0728 -0.1149 -0.1306 12934TIP3 OH2 9700 9.209 11.081 0.589 -0.2432 -0.6953 -0.4751 12934TIP3 H1 9701 9.217 11.166 0.631 0.7261 -1.6750 1.4279 12934TIP3 H2 9702 9.114 11.063 0.590 -0.3224 -0.2795 0.4661 12935TIP3 OH2 9703 0.326 7.405 1.512 -0.0041 0.1509 -0.4937 12935TIP3 H1 9704 0.321 7.374 1.602 -2.4004 0.5186 -0.4202 12935TIP3 H2 9705 0.398 7.469 1.512 1.7910 -1.7594 0.4616 12936TIP3 OH2 9706 1.650 0.814 2.794 0.2551 -0.8658 -0.4055 12936TIP3 H1 9707 1.578 0.756 2.817 0.5418 -0.6866 1.0673 12936TIP3 H2 9708 1.610 0.884 2.743 -0.6223 -0.7407 0.4348 12937TIP3 OH2 9709 8.949 10.675 0.017 -0.6221 -0.0897 -0.4690 12937TIP3 H1 9710 8.983 10.751 15.430 -0.6271 0.2086 -0.0042 12937TIP3 H2 9711 9.024 10.642 0.066 -0.1094 -1.5395 -2.0860 12938TIP3 OH2 9712 5.149 8.122 5.017 -0.4745 -0.1319 -0.4017 12938TIP3 H1 9713 5.098 8.159 4.945 -0.8347 0.7762 0.3004 12938TIP3 H2 9714 5.160 8.194 5.078 1.6785 -0.3023 -0.5237 12939TIP3 OH2 9715 0.365 10.621 5.976 0.2727 -0.5822 0.5302 12939TIP3 H1 9716 0.453 10.583 5.974 -0.2141 -1.9672 2.2820 12939TIP3 H2 9717 0.334 10.606 6.066 -2.2307 -1.2731 -0.3489 12940TIP3 OH2 9718 9.833 1.229 9.274 -0.1376 -0.1901 -0.5594 12940TIP3 H1 9719 9.906 1.257 9.219 0.3651 -2.4286 -1.1076 12940TIP3 H2 9720 9.767 1.197 9.213 -1.0947 0.6308 0.0064 12941TIP3 OH2 9721 9.081 3.556 10.293 0.4502 -0.2396 0.2771 12941TIP3 H1 9722 9.010 3.525 10.237 -0.8472 1.2283 1.0417 12941TIP3 H2 9723 9.078 3.499 10.370 0.7249 -0.7838 -0.1142 12942TIP3 OH2 9724 3.723 6.026 10.743 -0.3052 0.5683 -0.6324 12942TIP3 H1 9725 3.733 6.121 10.740 1.7716 0.3709 -1.2077 12942TIP3 H2 9726 3.809 5.993 10.768 -0.8429 -1.1923 -0.9578 12943TIP3 OH2 9727 5.734 9.386 3.828 0.0921 -0.4734 -0.1544 12943TIP3 H1 9728 5.789 9.435 3.889 0.2747 0.3827 -0.9841 12943TIP3 H2 9729 5.773 9.402 3.742 -2.5965 1.9869 -1.1219 12944TIP3 OH2 9730 6.218 10.723 0.012 -0.1173 -0.5217 -0.3044 12944TIP3 H1 9731 6.171 10.798 15.434 1.0897 -0.1851 -1.1625 12944TIP3 H2 9732 6.303 10.759 0.037 -0.5159 -0.9716 1.8428 12945TIP3 OH2 9733 9.256 3.576 4.503 -0.1632 -0.1674 -0.4606 12945TIP3 H1 9734 9.300 3.508 4.453 0.5445 0.9611 -1.4423 12945TIP3 H2 9735 9.168 3.580 4.466 0.0045 -0.0963 -0.8541 12946TIP3 OH2 9736 9.318 3.232 11.993 -0.0429 0.0940 -0.0118 12946TIP3 H1 9737 9.270 3.184 11.926 1.6301 -0.9854 -0.5099 12946TIP3 H2 9738 9.360 3.164 12.045 0.1919 0.9754 0.9855 12947TIP3 OH2 9739 2.380 5.697 11.050 -0.3924 -0.5389 0.1606 12947TIP3 H1 9740 2.318 5.764 11.021 -0.2738 -1.1663 -1.6786 12947TIP3 H2 9741 2.325 5.627 11.084 -0.7081 -0.9497 -1.1480 12948TIP3 OH2 9742 6.880 10.448 9.912 -0.2935 -0.1262 0.0738 12948TIP3 H1 9743 6.856 10.499 9.989 0.9300 1.2700 -0.4093 12948TIP3 H2 9744 6.826 10.484 9.841 -1.3785 -1.3699 0.2419 12949TIP3 OH2 9745 8.686 0.799 11.837 0.4852 -0.1970 -0.6494 12949TIP3 H1 9746 8.739 0.719 11.828 0.0488 -0.4005 -1.4982 12949TIP3 H2 9747 8.746 0.862 11.877 0.7225 -1.0531 0.4226 12950TIP3 OH2 9748 4.210 1.804 2.549 0.3166 -0.7285 -0.0307 12950TIP3 H1 9749 4.228 1.762 2.634 0.0932 -1.8125 -0.4994 12950TIP3 H2 9750 4.157 1.881 2.571 1.8336 0.0726 0.9713 12951TIP3 OH2 9751 1.625 7.076 5.239 0.5671 0.1560 -0.5392 12951TIP3 H1 9752 1.671 7.134 5.300 -1.3045 1.9991 -0.7769 12951TIP3 H2 9753 1.605 6.998 5.291 0.2157 1.1065 0.8099 12952TIP3 OH2 9754 3.580 2.679 14.609 0.7687 -0.3523 -0.5769 12952TIP3 H1 9755 3.533 2.743 14.556 -0.6888 -0.2905 0.7169 12952TIP3 H2 9756 3.557 2.594 14.571 0.8689 -0.2362 -0.8980 12953TIP3 OH2 9757 11.955 11.542 13.505 0.0370 0.0212 0.3880 12953TIP3 H1 9758 11.868 11.504 13.519 -0.0583 0.5750 1.4146 12953TIP3 H2 9759 12.008 11.508 13.577 0.0008 1.6217 1.2162 12954TIP3 OH2 9760 1.633 6.853 3.937 -0.1564 -0.0456 0.2836 12954TIP3 H1 9761 1.670 6.897 4.014 2.2597 -2.4541 0.6478 12954TIP3 H2 9762 1.559 6.803 3.971 0.1959 -0.1902 0.8583 12955TIP3 OH2 9763 5.236 11.922 14.694 0.2033 -0.3040 0.5015 12955TIP3 H1 9764 5.211 11.961 14.610 -1.2691 1.0181 1.5059 12955TIP3 H2 9765 5.331 11.915 14.690 0.2355 0.5435 -0.9158 12956TIP3 OH2 9766 11.100 2.649 0.159 -0.3574 0.6358 0.4563 12956TIP3 H1 9767 11.088 2.558 0.186 -0.0475 0.9683 1.7667 12956TIP3 H2 9768 11.076 2.701 0.236 -0.5509 1.6778 -0.2735 12957TIP3 OH2 9769 9.187 8.734 0.696 -0.0039 0.3401 0.2709 12957TIP3 H1 9770 9.203 8.707 0.606 0.6835 1.3598 0.0760 12957TIP3 H2 9771 9.091 8.735 0.704 -0.0808 0.7778 -0.6111 12958TIP3 OH2 9772 4.001 0.792 0.403 -0.2029 -0.4566 -0.0529 12958TIP3 H1 9773 4.027 0.870 0.352 -2.5739 0.1257 -0.4932 12958TIP3 H2 9774 4.046 0.802 0.486 2.1535 -0.3637 -1.2623 12959TIP3 OH2 9775 0.580 4.732 12.302 -0.0995 0.5587 -0.2624 12959TIP3 H1 9776 0.600 4.642 12.275 0.7618 1.1743 -1.8347 12959TIP3 H2 9777 0.485 4.735 12.306 -0.1282 -0.6811 0.8332 12960TIP3 OH2 9778 5.967 4.353 14.310 -0.3849 0.1059 0.2964 12960TIP3 H1 9779 6.049 4.388 14.276 0.5798 0.1433 2.4586 12960TIP3 H2 9780 5.952 4.273 14.261 2.4042 -1.3344 1.5565 12961TIP3 OH2 9781 6.554 3.375 14.114 -0.3707 0.2059 -0.4088 12961TIP3 H1 9782 6.531 3.413 14.198 -0.7648 1.9329 -1.2532 12961TIP3 H2 9783 6.568 3.282 14.132 -1.5645 0.3287 1.3323 12962TIP3 OH2 9784 3.519 8.348 3.193 0.6663 -0.2003 0.1788 12962TIP3 H1 9785 3.588 8.360 3.258 -0.5626 1.0894 1.3154 12962TIP3 H2 9786 3.439 8.379 3.236 -0.1467 1.0618 -2.0306 12963TIP3 OH2 9787 7.862 7.968 0.621 0.3063 0.0803 -0.1935 12963TIP3 H1 9788 7.886 7.878 0.600 0.0817 -0.0506 0.0992 12963TIP3 H2 9789 7.782 7.960 0.673 -0.5641 0.5204 -1.4259 12964TIP3 OH2 9790 4.069 1.052 3.588 -0.0938 0.3625 0.7509 12964TIP3 H1 9791 4.005 1.066 3.658 -1.1874 0.0840 -0.1763 12964TIP3 H2 9792 4.018 1.021 3.514 1.1385 0.0155 0.0174 12965TIP3 OH2 9793 5.946 0.413 12.845 -0.4653 0.0106 0.0606 12965TIP3 H1 9794 5.929 0.485 12.785 -1.8170 1.2227 1.7982 12965TIP3 H2 9795 6.023 0.441 12.895 1.3070 -1.4498 -1.6801 12966TIP3 OH2 9796 12.119 8.062 12.305 -0.0671 0.6074 -0.4027 12966TIP3 H1 9797 0.063 8.129 12.306 0.2980 0.3187 -2.0527 12966TIP3 H2 9798 12.073 8.076 12.222 -0.6521 -0.5333 -0.2925 12967TIP3 OH2 9799 0.835 6.938 11.358 -0.1571 -0.1978 -0.1753 12967TIP3 H1 9800 0.778 6.966 11.430 -0.5388 -1.7109 0.1405 12967TIP3 H2 9801 0.893 6.873 11.396 1.4547 0.9063 -0.6384 12968TIP3 OH2 9802 5.862 1.287 5.049 -0.2730 0.2337 -0.4058 12968TIP3 H1 9803 5.951 1.257 5.065 -1.1013 -2.2013 0.1223 12968TIP3 H2 9804 5.836 1.331 5.129 -0.1179 -0.6617 0.1539 12969TIP3 OH2 9805 5.852 3.213 3.805 0.1088 -0.3846 -0.3844 12969TIP3 H1 9806 5.907 3.211 3.884 -0.4418 0.2598 0.0246 12969TIP3 H2 9807 5.830 3.121 3.789 -1.2476 -0.4068 1.2805 12970TIP3 OH2 9808 8.429 2.095 12.562 0.2841 -0.3096 0.2036 12970TIP3 H1 9809 8.341 2.129 12.575 0.6741 1.0031 -0.4691 12970TIP3 H2 9810 8.418 2.018 12.506 -0.6949 -1.9187 2.4535 12971TIP3 OH2 9811 8.756 10.794 0.988 -0.4725 0.6312 0.1191 12971TIP3 H1 9812 8.827 10.809 0.926 -0.4237 0.3346 0.1049 12971TIP3 H2 9813 8.797 10.752 1.063 -1.0842 -2.3645 -1.0894 12972TIP3 OH2 9814 4.584 7.989 5.433 -0.2635 0.3203 0.0541 12972TIP3 H1 9815 4.653 7.928 5.409 -0.8662 0.1018 -1.1937 12972TIP3 H2 9816 4.604 8.013 5.524 1.7104 0.6363 -0.4191 12973TIP3 OH2 9817 8.591 8.517 4.274 0.0740 -0.3393 0.0255 12973TIP3 H1 9818 8.506 8.535 4.314 -0.2522 1.1207 -1.2548 12973TIP3 H2 9819 8.577 8.530 4.181 1.9270 0.9184 -0.1302 12974TIP3 OH2 9820 8.297 2.680 12.788 0.4057 0.2639 0.3819 12974TIP3 H1 9821 8.291 2.613 12.720 1.4018 0.2640 0.2873 12974TIP3 H2 9822 8.206 2.703 12.807 0.0881 -0.4647 -0.2268 12975TIP3 OH2 9823 10.809 1.987 4.373 -0.8148 -0.3093 -0.3551 12975TIP3 H1 9824 10.827 2.066 4.321 1.6339 -0.2873 0.3611 12975TIP3 H2 9825 10.824 1.914 4.313 1.5472 -0.2700 0.0782 12976TIP3 OH2 9826 8.038 8.420 10.177 -0.8108 0.1346 -0.2474 12976TIP3 H1 9827 8.125 8.379 10.176 -0.6328 0.3422 1.8408 12976TIP3 H2 9828 8.021 8.437 10.270 -2.1675 2.0626 -0.7939 12977TIP3 OH2 9829 1.992 11.776 1.820 -0.0159 0.3032 0.4051 12977TIP3 H1 9830 1.908 11.810 1.852 -0.4648 -1.2490 0.9495 12977TIP3 H2 9831 1.970 11.735 1.736 0.1756 -0.2440 0.6237 12978TIP3 OH2 9832 4.874 1.649 11.894 1.1300 0.6707 0.0064 12978TIP3 H1 9833 4.967 1.670 11.893 1.0727 0.9152 -0.4238 12978TIP3 H2 9834 4.844 1.667 11.805 1.1579 -1.6240 -0.5076 12979TIP3 OH2 9835 4.527 10.186 2.751 0.7985 0.6169 0.4620 12979TIP3 H1 9836 4.462 10.128 2.710 0.7092 0.8635 0.2526 12979TIP3 H2 9837 4.545 10.145 2.835 -1.1346 1.5912 1.4137 12980TIP3 OH2 9838 9.151 8.531 2.649 0.0868 0.1008 -0.1072 12980TIP3 H1 9839 9.059 8.521 2.674 0.2074 -0.7500 0.0635 12980TIP3 H2 9840 9.196 8.546 2.732 0.0274 1.1601 -0.2644 12981TIP3 OH2 9841 1.972 6.843 12.317 0.4100 0.3341 -0.3937 12981TIP3 H1 9842 2.036 6.910 12.340 0.3292 0.3292 -0.1568 12981TIP3 H2 9843 1.895 6.864 12.369 0.8433 -0.7389 0.7219 12982TIP3 OH2 9844 9.258 8.048 14.809 0.0941 -0.4179 -0.2045 12982TIP3 H1 9845 9.164 8.030 14.808 0.3024 -1.5705 -0.5155 12982TIP3 H2 9846 9.299 7.962 14.819 1.0976 0.1510 0.9037 12983TIP3 OH2 9847 4.742 10.895 0.025 0.5166 0.1594 -0.3872 12983TIP3 H1 9848 4.664 10.950 0.015 -0.0928 -0.5350 0.4177 12983TIP3 H2 9849 4.748 10.847 15.403 0.0976 0.2327 -0.4630 12984TIP3 OH2 9850 9.505 3.623 4.230 0.3082 0.4590 -0.2100 12984TIP3 H1 9851 9.477 3.544 4.183 0.2722 0.0528 0.4759 12984TIP3 H2 9852 9.567 3.666 4.171 -0.0208 0.1523 -0.7769 12985TIP3 OH2 9853 5.829 2.310 1.188 0.4361 -0.0313 -0.1110 12985TIP3 H1 9854 5.882 2.238 1.152 0.2864 0.2339 -0.8820 12985TIP3 H2 9855 5.779 2.342 1.113 0.7302 1.0743 0.1479 12986TIP3 OH2 9856 0.646 7.838 2.249 0.2936 -0.5005 0.3490 12986TIP3 H1 9857 0.666 7.927 2.279 0.7560 -0.6288 0.4276 12986TIP3 H2 9858 0.592 7.851 2.171 -1.4016 -0.1558 1.5247 12987TIP3 OH2 9859 7.249 1.272 12.154 0.0060 0.0360 0.4775 12987TIP3 H1 9860 7.172 1.327 12.168 -1.0013 -0.7347 -1.6715 12987TIP3 H2 9861 7.293 1.270 12.239 -1.4324 1.8518 1.3209 12988TIP3 OH2 9862 4.734 11.427 13.292 -0.1484 0.5536 -0.2367 12988TIP3 H1 9863 4.780 11.457 13.213 1.5990 -1.5177 -0.0871 12988TIP3 H2 9864 4.746 11.497 13.355 2.2658 0.4013 -0.4496 12989TIP3 OH2 9865 4.887 10.880 14.039 0.4626 0.5487 -0.2224 12989TIP3 H1 9866 4.797 10.860 14.014 1.0330 0.6495 -2.6332 12989TIP3 H2 9867 4.931 10.795 14.043 -0.1225 0.2743 3.0714 12990TIP3 OH2 9868 11.240 2.796 5.497 -0.0379 0.4686 -0.2555 12990TIP3 H1 9869 11.174 2.766 5.434 -1.9633 1.0938 1.3856 12990TIP3 H2 9870 11.299 2.850 5.444 -1.3889 0.7156 -1.6049 12991TIP3 OH2 9871 1.545 6.782 2.485 0.3617 0.1055 0.2620 12991TIP3 H1 9872 1.522 6.716 2.550 1.1915 0.8626 1.3553 12991TIP3 H2 9873 1.606 6.737 2.426 -1.5221 -1.0311 -0.9391 12992TIP3 OH2 9874 5.841 6.978 11.380 -0.1518 0.0787 -0.2465 12992TIP3 H1 9875 5.928 6.976 11.341 -0.4125 -1.3438 -0.8303 12992TIP3 H2 9876 5.792 7.041 11.328 0.8736 1.9534 0.9533 12993TIP3 OH2 9877 1.203 7.299 11.349 -0.6141 -0.0533 0.5505 12993TIP3 H1 9878 1.139 7.370 11.361 0.1865 0.5583 1.4650 12993TIP3 H2 9879 1.193 7.272 11.258 -1.4804 0.7031 0.4033 12994TIP3 OH2 9880 1.815 7.787 2.575 0.1768 0.1931 0.6778 12994TIP3 H1 9881 1.904 7.812 2.550 -0.3061 2.8011 1.2586 12994TIP3 H2 9882 1.824 7.752 2.664 0.8311 -1.4659 0.0010 12995TIP3 OH2 9883 9.479 9.593 11.263 0.3880 -0.0426 0.2485 12995TIP3 H1 9884 9.488 9.661 11.330 1.3543 0.7892 -0.7041 12995TIP3 H2 9885 9.544 9.527 11.288 1.8832 1.0100 -0.7169 12996TIP3 OH2 9886 10.513 12.009 14.818 0.3441 0.1422 0.2949 12996TIP3 H1 9887 10.489 11.931 14.768 0.3413 -0.4090 1.1281 12996TIP3 H2 9888 10.608 12.011 14.816 0.3432 1.5605 -1.8509 12997TIP3 OH2 9889 9.125 10.549 14.720 -0.5072 -0.0461 0.0785 12997TIP3 H1 9890 9.181 10.478 14.749 1.1496 0.5538 -1.4454 12997TIP3 H2 9891 9.098 10.524 14.632 -0.8890 0.6676 -0.0144 12998TIP3 OH2 9892 0.687 8.343 6.563 0.3096 -0.4943 -0.2332 12998TIP3 H1 9893 0.621 8.371 6.499 0.2941 -1.8450 -0.8352 12998TIP3 H2 9894 0.738 8.277 6.517 0.2738 -1.5327 1.1706 12999TIP3 OH2 9895 8.540 4.571 2.216 -0.3715 0.1301 0.3764 12999TIP3 H1 9896 8.472 4.636 2.230 -0.3388 0.3269 -0.3177 12999TIP3 H2 9897 8.495 4.486 2.224 -0.7193 0.2585 -0.1343 13000TIP3 OH2 9898 7.320 11.946 1.462 0.0869 0.0712 0.7801 13000TIP3 H1 9899 7.229 11.960 1.436 -0.3344 1.3793 2.6777 13000TIP3 H2 9900 7.315 11.885 1.536 0.9045 -0.9220 0.0473 13001TIP3 OH2 9901 7.918 2.374 13.823 -0.3257 -0.0534 0.0987 13001TIP3 H1 9902 7.949 2.341 13.738 2.0352 1.5377 0.2469 13001TIP3 H2 9903 7.980 2.340 13.886 0.3052 1.9821 0.6437 13002TIP3 OH2 9904 1.575 8.951 14.536 -0.1826 0.0683 0.0095 13002TIP3 H1 9905 1.492 8.948 14.488 0.1060 0.7052 -0.5595 13002TIP3 H2 9906 1.618 8.867 14.516 1.1160 1.3094 -3.1141 13003TIP3 OH2 9907 3.782 11.366 0.041 -0.7440 -0.0628 0.4258 13003TIP3 H1 9908 3.724 11.359 0.117 -1.0196 -1.1769 0.1217 13003TIP3 H2 9909 3.845 11.434 0.066 -0.6161 -0.6368 1.7901 13004TIP3 OH2 9910 11.377 7.589 11.040 -0.6761 0.2934 -0.8674 13004TIP3 H1 9911 11.371 7.670 10.989 -2.0952 -0.7598 -2.4918 13004TIP3 H2 9912 11.290 7.550 11.034 -0.0338 -1.3637 -0.1155 13005TIP3 OH2 9913 1.322 2.286 0.744 -0.2759 -0.7034 0.3687 13005TIP3 H1 9914 1.292 2.224 0.810 -0.8805 0.0719 0.8344 13005TIP3 H2 9915 1.248 2.295 0.684 -0.9619 1.0720 1.4195 13006TIP3 OH2 9916 6.407 8.687 11.340 -0.6995 0.9031 -0.1780 13006TIP3 H1 9917 6.417 8.680 11.245 2.2321 2.1171 -0.0449 13006TIP3 H2 9918 6.347 8.760 11.353 0.5042 2.1107 -1.1314 13007TIP3 OH2 9919 3.484 10.572 12.557 -0.3951 0.2049 -0.1213 13007TIP3 H1 9920 3.396 10.569 12.596 -0.0029 0.9892 0.8794 13007TIP3 H2 9921 3.534 10.629 12.616 0.8436 -0.3850 -0.5732 13008TIP3 OH2 9922 7.842 9.837 2.453 -0.0318 -0.6405 -0.1342 13008TIP3 H1 9923 7.867 9.779 2.525 0.0091 0.2271 0.5755 13008TIP3 H2 9924 7.768 9.793 2.411 -0.1242 -1.1169 0.5074 13009TIP3 OH2 9925 4.869 0.665 1.565 0.2988 -0.0790 0.2220 13009TIP3 H1 9926 4.840 0.755 1.552 0.4024 -0.1830 -0.7399 13009TIP3 H2 9927 4.948 0.673 1.620 -0.0858 0.3577 0.7213 13010TIP3 OH2 9928 2.178 9.831 13.955 -0.1215 -0.7553 -0.0275 13010TIP3 H1 9929 2.271 9.849 13.967 -0.0447 -2.5533 3.2251 13010TIP3 H2 9930 2.135 9.916 13.968 0.9831 0.2045 -2.0950 13011TIP3 OH2 9931 3.901 2.975 2.539 0.2504 -0.0438 0.2015 13011TIP3 H1 9932 3.837 2.957 2.607 -2.2324 2.7898 -1.1271 13011TIP3 H2 9933 3.953 3.048 2.573 0.5499 -0.1475 -0.0242 13012TIP3 OH2 9934 5.984 8.712 0.153 -0.3901 0.3213 0.1054 13012TIP3 H1 9935 5.923 8.638 0.153 -0.0260 -0.0171 -1.2536 13012TIP3 H2 9936 5.956 8.767 0.226 -0.2661 -1.4707 1.5776 13013TIP3 OH2 9937 1.806 7.576 4.011 0.3291 0.8486 -0.6677 13013TIP3 H1 9938 1.880 7.563 3.952 1.5829 -1.6819 1.2573 13013TIP3 H2 9939 1.735 7.526 3.973 1.5715 -2.0466 0.5520 13014TIP3 OH2 9940 2.909 1.555 4.254 -0.4914 -0.0336 0.1352 13014TIP3 H1 9941 2.945 1.477 4.213 1.4039 1.2608 -0.8040 13014TIP3 H2 9942 2.873 1.606 4.181 1.2691 1.4509 0.2392 13015TIP3 OH2 9943 8.688 2.193 12.435 -0.0802 -0.5917 0.6986 13015TIP3 H1 9944 8.667 2.286 12.439 -0.0739 -0.5928 0.7606 13015TIP3 H2 9945 8.616 2.151 12.483 -0.4450 -0.6738 0.0907 13016TIP3 OH2 9946 3.523 2.045 14.059 0.3228 0.0727 -0.1883 13016TIP3 H1 9947 3.480 2.000 13.986 -0.3802 0.2767 0.0926 13016TIP3 H2 9948 3.491 2.000 14.137 -0.0994 0.8104 0.0746 13017TIP3 OH2 9949 8.804 0.571 1.309 -0.8230 -0.0897 0.0306 13017TIP3 H1 9950 8.781 0.633 1.378 -2.5334 -1.1870 0.5143 13017TIP3 H2 9951 8.845 0.498 1.355 -2.4016 -1.0384 -0.0012 13018TIP3 OH2 9952 2.391 8.330 10.495 0.1001 -0.0553 0.0649 13018TIP3 H1 9953 2.348 8.362 10.416 0.8299 -0.4119 -0.4894 13018TIP3 H2 9954 2.343 8.370 10.567 -0.9157 -0.1587 -0.5468 13019TIP3 OH2 9955 5.035 6.863 4.463 0.1451 0.3356 -0.0657 13019TIP3 H1 9956 5.046 6.863 4.368 0.2796 0.1323 -0.0518 13019TIP3 H2 9957 4.982 6.785 4.481 1.4388 -0.5347 0.1594 13020TIP3 OH2 9958 9.211 2.950 9.052 0.0154 0.6907 -0.2270 13020TIP3 H1 9959 9.191 2.858 9.035 -1.4262 1.0683 -0.7820 13020TIP3 H2 9960 9.261 2.979 8.976 0.3930 0.3854 -0.0932 13021TIP3 OH2 9961 1.183 10.676 4.636 -0.4989 0.2100 -0.2112 13021TIP3 H1 9962 1.151 10.598 4.590 -1.5341 0.6443 -0.2462 13021TIP3 H2 9963 1.105 10.718 4.670 0.2343 -0.1165 2.0200 13022TIP3 OH2 9964 4.553 10.003 12.532 -0.9483 -0.2400 0.6070 13022TIP3 H1 9965 4.594 10.017 12.446 0.5574 0.6271 1.4184 13022TIP3 H2 9966 4.498 10.081 12.545 -0.5249 0.0421 0.7587 13023TIP3 OH2 9967 11.240 5.633 15.381 0.6168 0.0677 0.5046 13023TIP3 H1 9968 11.202 5.589 15.457 -1.1271 -0.4361 -0.6067 13023TIP3 H2 9969 11.182 5.611 15.308 1.5006 1.5983 -0.7381 13024TIP3 OH2 9970 8.305 0.456 4.413 -0.2693 -0.0203 0.2482 13024TIP3 H1 9971 8.316 0.489 4.502 0.9142 -0.2596 0.2043 13024TIP3 H2 9972 8.317 0.533 4.357 2.1355 -0.3752 0.1642 13025TIP3 OH2 9973 3.760 4.026 11.803 -0.1396 0.6157 0.2445 13025TIP3 H1 9974 3.811 4.102 11.831 -0.1779 0.3668 1.0355 13025TIP3 H2 9975 3.821 3.952 11.809 -0.1194 0.5722 -0.4562 13026TIP3 OH2 9976 10.330 10.850 9.854 0.9405 -0.3982 0.0858 13026TIP3 H1 9977 10.416 10.821 9.882 1.4223 -0.4131 -1.3232 13026TIP3 H2 9978 10.336 10.946 9.853 0.9185 -0.3975 0.0636 13027TIP3 OH2 9979 0.668 5.850 6.033 0.0160 -0.5469 0.4055 13027TIP3 H1 9980 0.633 5.799 6.107 -1.7551 -1.2739 -0.8541 13027TIP3 H2 9981 0.763 5.840 6.040 -0.2028 -3.4185 0.6846 13028TIP3 OH2 9982 9.894 5.639 2.815 0.2427 -0.0526 0.0036 13028TIP3 H1 9983 9.942 5.719 2.834 0.3895 -0.2348 0.3994 13028TIP3 H2 9984 9.839 5.624 2.892 -1.3018 0.7600 -0.8735 13029TIP3 OH2 9985 3.891 2.874 15.037 0.3282 0.5141 -0.1099 13029TIP3 H1 9986 3.848 2.942 15.088 1.7190 1.4366 -0.1155 13029TIP3 H2 9987 3.841 2.870 14.955 0.3762 1.7192 -0.2117 13030TIP3 OH2 9988 8.566 10.838 4.074 -0.5305 -0.1858 -0.2972 13030TIP3 H1 9989 8.488 10.838 4.130 -0.8092 3.1347 -0.4536 13030TIP3 H2 9990 8.531 10.844 3.985 -0.2300 2.3042 -0.3241 13031TIP3 OH2 9991 11.014 8.567 11.174 -0.1252 0.0539 0.2909 13031TIP3 H1 9992 11.092 8.562 11.119 -0.4500 0.0497 -0.1700 13031TIP3 H2 9993 11.046 8.601 11.258 0.4007 -0.1178 0.1645 13032TIP3 OH2 9994 10.551 1.955 4.854 -0.1026 0.2063 -0.2402 13032TIP3 H1 9995 10.619 1.945 4.788 -1.0120 -1.9511 -0.9371 13032TIP3 H2 9996 10.565 1.882 4.914 0.2029 1.6661 1.5519 13033TIP3 OH2 9997 3.134 3.218 14.794 0.1201 -0.2163 0.0426 13033TIP3 H1 9998 3.168 3.254 14.712 -0.2540 0.0283 -0.0076 13033TIP3 H2 9999 3.107 3.129 14.772 -1.7412 0.4452 -0.5894 13034TIP3 OH210000 7.861 1.977 12.670 -0.6265 0.2401 -0.0605 13034TIP3 H110001 7.835 1.896 12.713 1.2362 -0.3262 0.1087 13034TIP3 H210002 7.865 2.042 12.741 0.0842 -0.0928 0.2096 13035TIP3 OH210003 0.087 11.688 10.899 0.7004 -0.3294 0.2774 13035TIP3 H110004 0.123 11.599 10.904 1.2154 -0.0698 1.5356 13035TIP3 H210005 12.117 11.675 10.917 0.2714 -0.8873 -2.0569 13036TIP3 OH210006 6.553 8.132 10.186 -0.2250 0.4410 0.0104 13036TIP3 H110007 6.473 8.103 10.231 -0.0926 -0.6674 -0.4497 13036TIP3 H210008 6.522 8.189 10.116 -0.7858 -1.2868 -1.2244 13037TIP3 OH210009 4.444 3.199 12.376 0.1185 -0.7591 -0.0345 13037TIP3 H110010 4.537 3.199 12.355 0.1089 -2.0253 -0.1377 13037TIP3 H210011 4.440 3.227 12.467 0.3782 1.8140 -0.7224 13038TIP3 OH210012 2.161 7.474 10.370 0.2711 -0.1420 0.1219 13038TIP3 H110013 2.123 7.406 10.314 0.0475 0.1107 -0.0373 13038TIP3 H210014 2.086 7.528 10.397 0.6970 1.4369 -1.6374 13039TIP3 OH210015 7.547 7.294 8.615 0.0252 -0.2528 -0.1210 13039TIP3 H110016 7.514 7.335 8.694 0.6336 -0.1376 0.0775 13039TIP3 H210017 7.480 7.312 8.549 -0.2083 0.1522 0.2194 13040TIP3 OH210018 8.779 7.360 10.570 0.3128 -0.2624 -0.1080 13040TIP3 H110019 8.706 7.413 10.604 0.1756 -0.3690 -0.2361 13040TIP3 H210020 8.748 7.270 10.577 -0.0063 -0.2545 -1.1721 13041TIP3 OH210021 4.767 3.430 3.212 -0.4350 -0.1221 0.7493 13041TIP3 H110022 4.684 3.395 3.244 -0.3956 0.6521 1.7367 13041TIP3 H210023 4.742 3.490 3.141 -0.7041 -0.0225 0.9268 13042TIP3 OH210024 11.648 7.259 10.694 0.4275 0.2482 -0.1639 13042TIP3 H110025 11.721 7.203 10.721 -0.5985 -0.9739 0.1597 13042TIP3 H210026 11.570 7.215 10.727 -0.4381 1.8746 0.0776 13043TIP3 OH210027 9.236 3.943 5.415 0.3091 0.1372 0.4980 13043TIP3 H110028 9.245 4.015 5.477 -3.0346 -1.2872 2.9077 13043TIP3 H210029 9.301 3.879 5.443 0.3592 0.4451 1.1019 13044TIP3 OH210030 2.950 9.842 11.410 -0.1580 -0.0636 -0.0529 13044TIP3 H110031 2.882 9.812 11.350 -0.7510 0.8546 0.1316 13044TIP3 H210032 3.029 9.849 11.356 -0.8071 1.2918 -0.8851 13045TIP3 OH210033 6.510 8.002 11.353 0.6127 0.1059 -0.2435 13045TIP3 H110034 6.432 7.976 11.304 0.7490 0.3370 -0.5834 13045TIP3 H210035 6.525 7.929 11.414 0.0928 0.0945 -0.1273 13046TIP3 OH210036 2.538 1.813 12.296 0.1632 0.0957 0.0065 13046TIP3 H110037 2.528 1.780 12.385 -1.5931 0.5399 0.0142 13046TIP3 H210038 2.576 1.900 12.306 -2.6407 1.3508 0.5875 13047TIP3 OH210039 9.368 4.147 11.960 0.3015 0.4647 -0.3203 13047TIP3 H110040 9.366 4.241 11.981 -1.6674 0.3108 0.3985 13047TIP3 H210041 9.360 4.143 11.865 0.7877 1.0346 -0.3877 13048TIP3 OH210042 11.345 3.192 14.079 0.0916 -0.0025 -0.0196 13048TIP3 H110043 11.403 3.116 14.087 -0.0781 -0.1042 0.2618 13048TIP3 H210044 11.273 3.174 14.140 -0.8490 -0.4272 -1.1971 13049TIP3 OH210045 4.156 2.925 3.355 0.1602 -0.0274 0.7039 13049TIP3 H110046 4.165 2.898 3.447 -1.1027 0.4206 0.9828 13049TIP3 H210047 4.073 2.887 3.327 0.5813 -0.2393 -0.3010 13050TIP3 OH210048 2.671 0.196 9.568 -0.7970 0.4264 -0.5990 13050TIP3 H110049 2.610 0.238 9.507 -1.5877 1.1152 0.6219 13050TIP3 H210050 2.621 0.124 9.606 0.0465 -0.6815 -1.5249 13051TIP3 OH210051 9.575 0.238 1.850 0.5939 -0.0601 -0.2837 13051TIP3 H110052 9.550 0.149 1.825 0.5635 -0.0086 -0.4395 13051TIP3 H210053 9.508 0.293 1.810 0.4115 0.0079 0.1098 13052TIP3 OH210054 8.428 0.287 15.070 -0.0381 -0.2218 0.0761 13052TIP3 H110055 8.372 0.217 15.105 -0.9756 0.1373 -0.6520 13052TIP3 H210056 8.369 0.340 15.017 0.7765 0.8234 0.1936 13053TIP3 OH210057 10.114 11.064 15.152 0.2876 -0.3230 -0.5256 13053TIP3 H110058 10.070 11.122 15.214 1.1882 -0.4679 0.2711 13053TIP3 H210059 10.103 11.107 15.067 0.4043 0.6953 -0.0359 13054TIP3 OH210060 7.856 5.026 14.597 0.1655 0.2006 -0.0144 13054TIP3 H110061 7.767 5.040 14.627 -0.5257 -1.1805 -1.2445 13054TIP3 H210062 7.896 5.113 14.597 -0.9331 0.7356 1.2627 13055TIP3 OH210063 10.990 7.865 2.930 0.9472 -0.0130 0.4286 13055TIP3 H110064 11.047 7.864 2.853 0.9485 1.7181 0.3670 13055TIP3 H210065 11.044 7.904 2.999 -0.0835 1.5815 0.3956 13056TIP3 OH210066 0.538 11.832 3.997 -0.0933 -0.8033 -0.2425 13056TIP3 H110067 0.445 11.812 4.004 0.1489 -1.7654 0.3381 13056TIP3 H210068 0.548 11.917 4.040 -0.7949 -0.3818 -0.8805 13057TIP3 OH210069 7.962 3.114 14.424 -0.7327 -0.3247 -0.4236 13057TIP3 H110070 7.941 3.171 14.350 -1.6010 -1.9306 -1.4685 13057TIP3 H210071 8.054 3.091 14.411 -1.3427 -2.0419 -2.0834 13058TIP3 OH210072 8.072 0.968 3.162 0.0771 -0.1329 -0.2937 13058TIP3 H110073 8.108 0.950 3.075 0.0828 0.6515 -0.4654 13058TIP3 H210074 8.030 1.054 3.153 -0.7603 -0.4756 0.2316 13059TIP3 OH210075 6.502 4.860 2.806 -0.0560 -0.7947 0.3250 13059TIP3 H110076 6.500 4.788 2.743 -0.9240 -1.6983 1.3478 13059TIP3 H210077 6.485 4.819 2.891 0.6107 0.4587 1.1037 13060TIP3 OH210078 3.069 9.224 14.639 -0.3616 0.1132 -0.3928 13060TIP3 H110079 3.150 9.231 14.587 -0.2705 -1.4970 -0.5296 13060TIP3 H210080 3.095 9.172 14.715 -1.4616 -1.2741 -0.9239 13061TIP3 OH210081 5.391 10.018 15.301 -0.5571 0.1063 -0.0079 13061TIP3 H110082 5.372 10.013 15.207 0.2926 2.3860 -0.3733 13061TIP3 H210083 5.487 10.014 15.305 -0.6321 -1.7693 0.9664 13062TIP3 OH210084 11.388 6.161 2.614 0.5805 -0.1371 0.3563 13062TIP3 H110085 11.442 6.240 2.611 -1.3017 1.1895 -0.0501 13062TIP3 H210086 11.317 6.182 2.674 -2.0508 -0.0564 -2.5467 13063TIP3 OH210087 7.458 3.773 12.437 -0.0567 -0.1683 -0.0101 13063TIP3 H110088 7.541 3.806 12.470 0.5170 -1.1848 -0.3849 13063TIP3 H210089 7.480 3.691 12.393 -1.1794 -0.1890 -0.5928 13064TIP3 OH210090 2.364 2.281 14.214 0.3412 0.9679 -0.1719 13064TIP3 H110091 2.329 2.345 14.276 1.4519 2.2998 -0.8617 13064TIP3 H210092 2.318 2.199 14.235 0.2392 1.5247 1.9815 13065TIP3 OH210093 1.492 5.665 14.440 -0.1573 -0.2993 -0.1406 13065TIP3 H110094 1.436 5.587 14.432 -0.2455 -0.2740 0.2024 13065TIP3 H210095 1.573 5.642 14.396 0.6598 -1.3870 1.8030 13066TIP3 OH210096 3.352 7.221 12.643 0.2387 0.6565 0.7961 13066TIP3 H110097 3.351 7.253 12.553 0.0301 1.1916 0.9861 13066TIP3 H210098 3.300 7.141 12.640 0.4017 0.5626 0.4033 13067TIP3 OH210099 3.496 0.509 10.642 -0.3406 0.1106 0.4302 13067TIP3 H110100 3.415 0.536 10.599 -0.9469 -2.5023 -0.2786 13067TIP3 H210101 3.475 0.512 10.736 -0.7330 0.9225 0.3240 13068TIP3 OH210102 5.336 5.406 11.301 -0.2136 0.0022 0.6265 13068TIP3 H110103 5.257 5.422 11.250 -0.0203 0.6442 0.5158 13068TIP3 H210104 5.408 5.414 11.238 -0.0782 -1.0463 0.6291 13069TIP3 OH210105 2.661 11.931 3.942 0.1034 -0.1835 -0.0987 13069TIP3 H110106 2.673 11.979 4.024 2.7597 0.5489 -0.8228 13069TIP3 H210107 2.707 11.984 3.876 3.2205 -3.5721 -0.9728 13070TIP3 OH210108 11.773 7.820 3.966 -0.1223 0.4372 -0.0835 13070TIP3 H110109 11.816 7.756 4.022 1.1459 0.6577 -0.7709 13070TIP3 H210110 11.845 7.864 3.920 -1.0018 1.8449 -0.1695 13071TIP3 OH210111 8.607 11.187 10.587 0.1211 0.5005 -0.2082 13071TIP3 H110112 8.672 11.124 10.617 1.1924 0.2165 -2.8549 13071TIP3 H210113 8.603 11.175 10.492 -2.8799 1.4268 -0.3086 13072TIP3 OH210114 5.829 9.994 10.702 -0.1195 -0.1455 0.8585 13072TIP3 H110115 5.859 9.938 10.630 -1.9783 -0.2338 0.1102 13072TIP3 H210116 5.772 9.937 10.754 -1.8771 0.9505 0.2062 13073TIP3 OH210117 3.992 10.593 13.823 0.4676 -0.0083 0.6269 13073TIP3 H110118 4.072 10.594 13.874 0.3412 -0.3735 0.8407 13073TIP3 H210119 3.993 10.507 13.779 0.2259 0.0093 0.5838 13074TIP3 OH210120 3.420 3.253 14.570 -0.2451 -0.1764 0.8000 13074TIP3 H110121 3.436 3.183 14.508 -2.1688 -2.3637 2.5930 13074TIP3 H210122 3.501 3.261 14.620 1.6276 2.1527 -2.2409 13075TIP3 OH210123 0.707 7.068 11.603 -0.3057 -0.2801 0.3940 13075TIP3 H110124 0.633 7.105 11.555 0.5941 1.2105 0.1214 13075TIP3 H210125 0.673 7.056 11.692 -0.8442 0.5543 0.3140 13076TIP3 OH210126 0.998 5.338 11.317 -0.1554 -0.0981 -0.2910 13076TIP3 H110127 0.933 5.278 11.280 0.5205 -0.4581 -0.9167 13076TIP3 H210128 1.082 5.305 11.284 0.2094 1.3407 -0.8591 13077TIP3 OH210129 7.716 6.666 14.108 0.0848 -0.1355 -0.1269 13077TIP3 H110130 7.790 6.667 14.169 -1.1691 2.3543 1.5468 13077TIP3 H210131 7.652 6.608 14.151 -0.2440 0.4730 0.2143 13078TIP3 OH210132 5.925 7.019 14.914 0.0550 -0.1962 0.0219 13078TIP3 H110133 5.956 7.009 14.824 -0.6697 1.7605 -0.4812 13078TIP3 H210134 5.836 6.984 14.914 -0.3924 0.9073 -0.3432 13079TIP3 OH210135 1.762 5.280 12.587 -0.2597 0.2738 0.1642 13079TIP3 H110136 1.715 5.214 12.639 0.5617 0.3472 1.0281 13079TIP3 H210137 1.764 5.244 12.499 -0.1914 -0.6652 0.5403 13080TIP3 OH210138 6.383 10.436 10.169 0.0023 0.0382 0.0110 13080TIP3 H110139 6.455 10.496 10.153 0.3926 -0.4822 -0.2045 13080TIP3 H210140 6.318 10.488 10.217 -0.3424 1.0636 -1.5114 13081TIP3 OH210141 9.400 6.601 4.286 0.5214 0.1763 -0.4897 13081TIP3 H110142 9.488 6.638 4.293 1.0642 -1.0920 -0.3645 13081TIP3 H210143 9.404 6.541 4.212 0.1254 -0.8051 0.2524 13082TIP3 OH210144 7.491 11.371 1.683 0.1640 0.4693 0.4808 13082TIP3 H110145 7.530 11.456 1.662 -2.6101 1.6401 -0.3925 13082TIP3 H210146 7.432 11.390 1.757 -0.3203 -0.7454 0.4300 13083TIP3 OH210147 11.664 9.784 10.267 -0.4803 0.0095 -0.4140 13083TIP3 H110148 11.570 9.770 10.265 -0.6583 0.4114 1.9240 13083TIP3 H210149 11.696 9.723 10.334 1.1280 -0.9387 -1.9437 13084TIP3 OH210150 10.340 11.428 0.585 0.4113 -0.2911 0.8100 13084TIP3 H110151 10.274 11.412 0.653 -2.1401 -0.5970 -1.5981 13084TIP3 H210152 10.303 11.497 0.531 1.9385 -0.6922 -0.8294 13085TIP3 OH210153 2.713 1.026 12.407 -0.2520 0.0895 0.2427 13085TIP3 H110154 2.653 1.002 12.478 -0.9110 0.8869 -0.0388 13085TIP3 H210155 2.796 1.047 12.451 -1.3134 2.9677 1.0657 13086TIP3 OH210156 4.480 2.832 4.126 -0.0294 0.2428 -0.7609 13086TIP3 H110157 4.514 2.792 4.046 -0.4148 -0.4570 -0.5809 13086TIP3 H210158 4.546 2.814 4.193 0.1907 0.6401 -0.8675 13087TIP3 OH210159 10.823 8.103 14.716 0.0898 -0.3545 -0.3162 13087TIP3 H110160 10.890 8.168 14.738 -0.9471 0.7655 -0.3758 13087TIP3 H210161 10.740 8.146 14.735 -0.6418 -2.4906 1.9518 13088TIP3 OH210162 0.902 3.255 11.338 -0.1144 0.2606 -0.4373 13088TIP3 H110163 0.887 3.175 11.289 0.9123 -0.8384 0.9632 13088TIP3 H210164 0.819 3.273 11.382 0.0722 -0.9026 0.4333 13089TIP3 OH210165 0.453 12.064 14.719 -0.2164 -0.2909 0.5292 13089TIP3 H110166 0.529 12.044 14.665 0.4035 -1.6837 1.8270 13089TIP3 H210167 0.379 12.058 14.659 0.5588 -0.2739 -0.4680 13090TIP3 OH210168 4.611 11.216 2.013 -0.3658 0.0763 0.3945 13090TIP3 H110169 4.537 11.160 2.038 1.1613 -2.9035 -1.2358 13090TIP3 H210170 4.669 11.158 1.963 3.8687 1.7650 2.8297 13091TIP3 OH210171 4.238 3.635 2.574 -0.2901 0.0952 0.1047 13091TIP3 H110172 4.268 3.654 2.485 -1.3174 -1.3466 -0.5928 13091TIP3 H210173 4.154 3.680 2.582 0.2456 1.0147 0.7092 13092TIP3 OH210174 5.335 0.314 15.078 0.8897 -0.6589 -0.0578 13092TIP3 H110175 5.240 0.306 15.074 0.7616 1.0423 -1.3122 13092TIP3 H210176 5.367 0.236 15.031 -0.0022 0.4086 -2.6456 13093TIP3 OH210177 2.888 0.462 14.327 -0.4708 -0.4932 -0.6963 13093TIP3 H110178 2.970 0.487 14.369 -1.0976 -0.0736 0.3354 13093TIP3 H210179 2.902 0.373 14.295 -0.4074 -1.4142 1.7123 13094TIP3 OH210180 10.334 3.885 4.429 0.0162 -0.1379 0.1426 13094TIP3 H110181 10.332 3.801 4.475 0.7804 -0.3490 -0.2078 13094TIP3 H210182 10.425 3.913 4.433 -0.4126 1.2657 1.3020 13095TIP3 OH210183 8.740 4.151 2.649 -0.2174 -0.3303 -0.3193 13095TIP3 H110184 8.665 4.196 2.688 0.3480 0.2762 0.0870 13095TIP3 H210185 8.729 4.059 2.676 0.3693 0.1319 1.6354 13096TIP3 OH210186 1.960 3.542 0.919 0.8390 -0.1085 0.2540 13096TIP3 H110187 1.987 3.471 0.861 -0.0360 1.2121 -1.8957 13096TIP3 H210188 1.867 3.525 0.935 0.2100 1.3300 -1.5811 13097TIP3 OH210189 2.108 0.626 15.376 -0.0744 -0.3626 0.0763 13097TIP3 H110190 2.035 0.679 15.410 -1.2959 -2.1875 0.4645 13097TIP3 H210191 2.083 0.606 15.286 0.5413 0.0105 -0.1753 13098TIP3 OH210192 4.318 11.178 2.178 0.4665 -0.5814 0.0691 13098TIP3 H110193 4.278 11.104 2.132 -0.3602 -0.2810 0.2887 13098TIP3 H210194 4.246 11.239 2.192 0.4264 -1.0792 2.6547 13099TIP3 OH210195 11.552 6.913 10.651 0.6181 -0.0266 0.3037 13099TIP3 H110196 11.500 6.975 10.600 -0.5377 -0.6258 0.7135 13099TIP3 H210197 11.575 6.960 10.731 0.3982 0.1250 0.2766 13100TIP3 OH210198 6.980 11.286 1.764 -0.0468 0.8775 0.1128 13100TIP3 H110199 7.050 11.232 1.801 -0.0152 -1.6708 -3.1823 13100TIP3 H210200 6.902 11.231 1.772 -0.0981 0.3281 -2.9493 13101TIP3 OH210201 4.437 6.927 0.088 0.0822 0.2329 0.1366 13101TIP3 H110202 4.447 7.003 0.031 1.4194 -1.5193 -2.1606 13101TIP3 H210203 4.345 6.902 0.079 -0.2146 1.1723 0.4218 13102TIP3 OH210204 8.077 10.964 15.442 0.0521 1.0196 -0.1410 13102TIP3 H110205 8.155 10.930 15.398 -0.6477 -1.3283 0.3270 13102TIP3 H210206 8.004 10.921 15.399 -0.9397 2.2840 0.2211 13103TIP3 OH210207 7.026 3.076 0.555 -0.7366 0.0655 -0.3501 13103TIP3 H110208 7.016 3.164 0.591 -1.5966 0.1678 -0.8097 13103TIP3 H210209 7.105 3.080 0.502 -0.9361 0.6541 -0.6081 13104TIP3 OH210210 2.568 3.767 3.357 0.5451 0.6277 0.1651 13104TIP3 H110211 2.480 3.766 3.394 0.6318 -0.6660 0.4174 13104TIP3 H210212 2.604 3.681 3.381 1.2838 0.4893 -1.3429 13105TIP3 OH210213 5.807 5.167 12.007 -0.2372 -0.0335 -0.4201 13105TIP3 H110214 5.828 5.074 12.015 -1.4687 -0.2617 0.4673 13105TIP3 H210215 5.876 5.211 12.056 -1.3178 -0.7197 1.9038 13106TIP3 OH210216 11.378 10.308 13.892 -0.5391 -0.2254 -0.1549 13106TIP3 H110217 11.299 10.350 13.925 0.2897 1.1414 0.1472 13106TIP3 H210218 11.433 10.296 13.970 -0.1092 -0.4228 -0.4830 13107TIP3 OH210219 11.413 3.447 11.679 0.2259 0.2738 -0.3843 13107TIP3 H110220 11.332 3.435 11.730 1.2294 0.8970 1.4748 13107TIP3 H210221 11.439 3.537 11.698 0.4754 0.6572 -2.3474 13108TIP3 OH210222 11.424 4.192 10.387 -0.1034 -0.3290 0.2808 13108TIP3 H110223 11.471 4.115 10.355 -1.9211 -0.9979 -0.9336 13108TIP3 H210224 11.482 4.266 10.367 0.5093 -1.1277 -0.9966 13109TIP3 OH210225 5.947 6.836 12.381 -0.0688 -0.6630 0.2162 13109TIP3 H110226 6.024 6.891 12.393 -0.2993 -0.2940 0.0328 13109TIP3 H210227 5.905 6.871 12.303 -0.7309 -0.4945 0.6401 13110TIP3 OH210228 8.478 5.443 2.180 -0.4918 -0.2625 -1.1083 13110TIP3 H110229 8.424 5.511 2.140 0.6207 1.1491 -0.3119 13110TIP3 H210230 8.554 5.490 2.214 -0.0915 -1.7980 0.2360 13111TIP3 OH210231 3.387 10.255 12.921 -0.1284 -0.7509 0.1634 13111TIP3 H110232 3.359 10.167 12.948 0.7066 -0.5432 1.8718 13111TIP3 H210233 3.483 10.251 12.923 -0.0803 0.3522 0.8691 13112TIP3 OH210234 9.202 2.087 3.219 -0.1232 0.1775 -0.4890 13112TIP3 H110235 9.241 2.160 3.171 0.6806 0.5701 0.7181 13112TIP3 H210236 9.118 2.072 3.175 -0.0655 1.4694 -1.0959 13113TIP3 OH210237 2.345 11.392 1.170 -0.0961 -0.0240 0.7049 13113TIP3 H110238 2.306 11.475 1.143 0.4663 -0.0092 -0.1063 13113TIP3 H210239 2.288 11.326 1.132 1.0891 -0.0107 -1.2217 13114TIP3 OH210240 1.853 11.800 11.219 -0.3150 0.4465 -0.2625 13114TIP3 H110241 1.900 11.832 11.142 0.4481 0.5147 0.2282 13114TIP3 H210242 1.862 11.705 11.215 1.3003 0.5351 0.7187 13115TIP3 OH210243 0.131 10.546 4.359 0.1583 -0.2007 0.0762 13115TIP3 H110244 0.130 10.459 4.320 0.3751 0.3510 -1.2146 13115TIP3 H210245 0.180 10.535 4.441 1.2906 -1.0588 -0.6743 13116TIP3 OH210246 1.798 9.851 3.445 0.6723 -0.8784 0.8021 13116TIP3 H110247 1.833 9.762 3.442 0.9429 -0.8438 2.2731 13116TIP3 H210248 1.756 9.857 3.531 -0.1826 0.1136 0.3363 13117TIP3 OH210249 4.241 0.492 6.040 0.2290 -0.8746 0.2476 13117TIP3 H110250 4.336 0.494 6.050 0.2644 -1.0794 -0.0615 13117TIP3 H210251 4.215 0.584 6.046 0.4147 -0.8442 0.6331 13118TIP3 OH210252 8.243 0.467 14.874 0.0343 0.1242 0.0644 13118TIP3 H110253 8.197 0.466 14.790 0.7210 1.1948 -0.3421 13118TIP3 H210254 8.183 0.513 14.933 -0.2604 -0.2404 0.0523 13119TIP3 OH210255 6.760 5.361 4.553 -0.0860 -0.3782 0.1193 13119TIP3 H110256 6.763 5.445 4.508 -0.2191 1.8462 3.8569 13119TIP3 H210257 6.847 5.323 4.538 0.6195 1.2706 -0.2250 13120TIP3 OH210258 2.665 2.948 2.804 0.0897 -0.2259 0.0326 13120TIP3 H110259 2.591 3.008 2.791 -0.1406 -0.0373 1.8976 13120TIP3 H210260 2.633 2.885 2.869 2.0838 0.9130 2.2608 13121TIP3 OH210261 6.819 10.007 1.207 -0.7975 -0.5541 0.1924 13121TIP3 H110262 6.897 9.952 1.213 -0.6891 -0.4437 -0.1843 13121TIP3 H210263 6.771 9.990 1.289 -0.4254 -0.6870 0.3837 13122TIP3 OH210264 3.560 8.288 14.979 -0.3432 0.5062 -0.2067 13122TIP3 H110265 3.624 8.357 14.998 -0.6108 0.6160 0.2911 13122TIP3 H210266 3.537 8.253 15.064 0.6031 -0.9448 -0.5162 13123TIP3 OH210267 6.370 2.244 2.524 -0.5234 0.5771 -0.1239 13123TIP3 H110268 6.428 2.308 2.484 0.4424 -0.2076 -0.0128 13123TIP3 H210269 6.314 2.215 2.452 0.0855 0.4018 -0.5325 13124TIP3 OH210270 8.082 9.289 14.206 -0.1659 0.1873 -0.1997 13124TIP3 H110271 8.078 9.327 14.294 0.7951 -0.4194 0.1231 13124TIP3 H210272 8.151 9.223 14.212 -0.9655 -0.7506 -1.0845 13125TIP3 OH210273 9.229 1.495 11.522 -0.0996 -0.3382 -0.0719 13125TIP3 H110274 9.171 1.541 11.462 -0.9143 -1.7313 -0.3934 13125TIP3 H210275 9.242 1.409 11.482 -0.4234 -1.1963 1.5820 13126TIP3 OH210276 0.272 2.601 11.692 0.5414 -0.1601 0.4654 13126TIP3 H110277 0.358 2.563 11.708 0.7412 0.8223 1.9104 13126TIP3 H210278 0.216 2.565 11.760 0.0848 0.0568 0.2082 13127TIP3 OH210279 7.310 1.835 2.066 0.2804 0.5005 0.4766 13127TIP3 H110280 7.326 1.910 2.010 -0.7578 1.6188 1.6270 13127TIP3 H210281 7.366 1.849 2.143 0.1374 0.0639 0.6682 13128TIP3 OH210282 3.186 5.618 11.361 -0.1291 0.1730 -0.0595 13128TIP3 H110283 3.176 5.607 11.266 0.2648 -1.0788 0.0190 13128TIP3 H210284 3.280 5.628 11.374 -0.2766 1.4819 0.1146 13129TIP3 OH210285 11.145 2.396 10.982 -0.4067 -0.1753 0.3211 13129TIP3 H110286 11.233 2.387 11.017 -0.8332 1.1596 1.9058 13129TIP3 H210287 11.088 2.356 11.048 -1.1556 1.4568 0.7323 13130TIP3 OH210288 6.239 1.384 11.766 0.2719 -0.4201 -0.3401 13130TIP3 H110289 6.185 1.353 11.839 -0.6253 -0.3615 -0.9582 13130TIP3 H210290 6.323 1.406 11.806 -1.0912 2.5000 1.2826 13131TIP3 OH210291 5.718 3.097 14.552 0.3190 -0.0314 0.2336 13131TIP3 H110292 5.681 3.051 14.477 0.5513 2.0821 -1.2573 13131TIP3 H210293 5.813 3.097 14.536 0.6699 -1.7548 1.8856 13132TIP3 OH210294 0.926 6.236 11.615 0.0130 -0.0890 0.2250 13132TIP3 H110295 0.974 6.232 11.697 0.5074 -0.3799 -0.0751 13132TIP3 H210296 0.834 6.239 11.641 0.1940 0.7949 0.8115 13133TIP3 OH210297 8.745 10.606 10.907 0.4769 0.0618 0.4609 13133TIP3 H110298 8.841 10.609 10.910 0.6214 -1.5893 -0.8712 13133TIP3 H210299 8.720 10.678 10.850 0.7843 1.3617 1.8872 13134TIP3 OH210300 0.845 7.913 10.413 0.4168 -0.0878 -0.6162 13134TIP3 H110301 0.864 7.863 10.334 2.8056 1.4248 -1.1045 13134TIP3 H210302 0.918 7.893 10.473 -0.1194 0.5665 0.2837 13135TIP3 OH210303 2.658 4.895 12.260 0.4262 0.1256 0.7058 13135TIP3 H110304 2.740 4.847 12.245 0.5495 0.1664 1.2514 13135TIP3 H210305 2.589 4.834 12.233 0.6664 0.4625 -0.7674 13136TIP3 OH210306 2.437 4.325 13.812 0.0166 -0.3570 0.0487 13136TIP3 H110307 2.401 4.255 13.866 -1.9921 0.9483 0.5514 13136TIP3 H210308 2.526 4.338 13.844 0.4307 -2.6216 -0.0624 13137TIP3 OH210309 5.367 9.785 1.392 -0.6444 0.1205 -0.5703 13137TIP3 H110310 5.329 9.763 1.477 1.2458 1.8439 0.8139 13137TIP3 H210311 5.345 9.710 1.336 -4.1659 0.0706 0.6174 13138TIP3 OH210312 4.827 8.699 10.703 0.4712 0.5068 0.0905 13138TIP3 H110313 4.737 8.674 10.725 0.8838 0.0726 1.3560 13138TIP3 H210314 4.820 8.739 10.616 -1.4170 3.0788 1.2901 13139TIP3 OH210315 6.111 10.948 0.516 0.2273 -0.1203 0.7678 13139TIP3 H110316 6.016 10.949 0.502 0.2653 1.9846 0.3353 13139TIP3 H210317 6.121 10.936 0.611 -0.5050 0.5431 0.9384 13140TIP3 OH210318 8.619 7.445 4.168 0.4485 0.3637 0.4996 13140TIP3 H110319 8.607 7.351 4.179 1.0142 0.1126 -0.8172 13140TIP3 H210320 8.537 7.475 4.131 1.1956 -0.1089 -1.6617 13141TIP3 OH210321 11.193 7.192 2.669 -0.2261 -0.0381 -0.2796 13141TIP3 H110322 11.246 7.263 2.631 0.9642 -1.9260 -2.3932 13141TIP3 H210323 11.241 7.167 2.748 1.9678 -1.3829 -1.8985 13142TIP3 OH210324 10.445 3.054 0.030 -0.1255 0.9772 0.1009 13142TIP3 H110325 10.356 3.025 0.045 -0.7099 1.8558 -1.4033 13142TIP3 H210326 10.483 2.988 15.433 -0.3096 1.3857 -0.4921 13143TIP3 OH210327 10.873 0.401 14.138 -0.9216 0.4643 -0.1452 13143TIP3 H110328 10.907 0.485 14.109 -0.0626 0.5083 0.9610 13143TIP3 H210329 10.797 0.385 14.081 -0.1474 1.2150 -1.4265 13144TIP3 OH210330 0.235 11.898 13.078 -0.3194 0.7386 1.1645 13144TIP3 H110331 0.161 11.891 13.017 1.8100 -0.5928 -1.5195 13144TIP3 H210332 0.290 11.967 13.040 1.2831 -0.4311 1.2490 13145TIP3 OH210333 7.594 3.277 3.731 -0.0307 0.1471 -0.5352 13145TIP3 H110334 7.524 3.312 3.676 -0.9079 0.9602 1.0337 13145TIP3 H210335 7.585 3.324 3.814 0.1974 -2.1767 0.8937 13146TIP3 OH210336 11.157 4.910 13.100 -0.3993 0.4447 -0.0401 13146TIP3 H110337 11.118 4.878 13.181 -0.7415 0.6721 -0.1140 13146TIP3 H210338 11.206 4.835 13.066 -1.6695 -0.1895 -0.5112 13147TIP3 OH210339 6.793 6.664 13.068 -0.3380 0.3495 0.2628 13147TIP3 H110340 6.881 6.701 13.076 0.1139 -0.4726 -0.6943 13147TIP3 H210341 6.803 6.594 13.004 -1.1708 -1.4184 1.9770 13148TIP3 OH210342 2.300 9.772 14.791 -0.3240 -0.5090 -0.3680 13148TIP3 H110343 2.231 9.838 14.799 0.4389 0.1817 0.8543 13148TIP3 H210344 2.325 9.774 14.698 -0.0370 1.2516 -0.3003 13149TIP3 OH210345 1.981 4.971 10.537 0.5289 0.2174 0.4498 13149TIP3 H110346 1.922 4.913 10.489 -0.6226 -0.3976 2.5005 13149TIP3 H210347 2.027 4.914 10.598 -0.8753 1.4338 2.7524 13150TIP3 OH210348 9.938 7.996 1.180 -0.0290 0.1988 0.3821 13150TIP3 H110349 9.896 8.077 1.212 -0.1628 1.3922 -2.4992 13150TIP3 H210350 10.029 8.021 1.165 -0.2114 0.0478 -1.1203 13151TIP3 OH210351 1.893 11.490 10.242 0.4038 -0.1896 0.0141 13151TIP3 H110352 1.903 11.584 10.260 -0.1132 0.0257 -0.7445 13151TIP3 H210353 1.868 11.487 10.150 -3.5531 -0.7922 0.9385 13152TIP3 OH210354 10.862 0.566 3.588 -0.0323 -0.1242 0.1865 13152TIP3 H110355 10.853 0.590 3.680 -2.0353 0.8818 -0.2268 13152TIP3 H210356 10.833 0.475 3.584 -0.5107 0.0150 0.4596 13153TIP3 OH210357 10.779 4.413 5.638 0.3975 -0.5756 -0.0402 13153TIP3 H110358 10.794 4.405 5.544 -0.4930 0.2279 -0.2663 13153TIP3 H210359 10.746 4.328 5.665 0.2625 -0.6847 -0.5372 13154TIP3 OH210360 1.097 7.811 15.120 -0.4676 0.0638 -0.1279 13154TIP3 H110361 1.102 7.904 15.142 -1.0576 0.1292 -0.2643 13154TIP3 H210362 1.007 7.798 15.091 -0.4275 -0.5822 0.0320 13155TIP3 OH210363 10.782 0.433 4.454 -0.1439 0.3181 0.1273 13155TIP3 H110364 10.714 0.387 4.405 0.1293 2.6002 -2.7077 13155TIP3 H210365 10.733 0.490 4.514 -0.5330 -1.4349 1.5465 13156TIP3 OH210366 7.414 12.009 15.125 0.7107 0.2125 -0.8746 13156TIP3 H110367 7.422 12.076 15.192 -2.1976 -0.7449 0.5755 13156TIP3 H210368 7.494 11.957 15.133 0.3737 0.0068 2.0579 13157TIP3 OH210369 2.713 2.889 2.159 -0.6703 0.2632 -0.0676 13157TIP3 H110370 2.721 2.983 2.146 0.5441 0.1034 -0.6098 13157TIP3 H210371 2.628 2.866 2.121 0.3657 0.6822 -2.8758 13158TIP3 OH210372 2.132 0.452 13.433 -0.1871 -0.5188 0.8095 13158TIP3 H110373 2.204 0.417 13.486 -1.0291 -1.3877 1.4195 13158TIP3 H210374 2.058 0.455 13.494 -0.7011 0.2346 0.1546 13159TIP3 OH210375 11.018 6.649 5.318 0.0857 0.1612 0.0637 13159TIP3 H110376 11.026 6.557 5.344 -3.5673 -0.4464 -0.4462 13159TIP3 H210377 11.018 6.648 5.222 -0.1187 0.6846 0.0523 13160TIP3 OH210378 8.690 8.691 15.063 -0.2651 -0.2528 -0.1193 13160TIP3 H110379 8.595 8.682 15.057 -0.3223 0.1522 0.1411 13160TIP3 H210380 8.709 8.775 15.022 -0.4097 1.3634 2.7948 13161TIP3 OH210381 9.980 5.688 1.085 -0.7640 -0.1998 -0.4545 13161TIP3 H110382 9.966 5.600 1.050 0.6938 -0.6300 -0.0552 13161TIP3 H210383 10.018 5.673 1.171 0.5937 0.7879 -0.8411 13162TIP3 OH210384 8.166 9.339 13.324 -0.4472 0.2276 0.5872 13162TIP3 H110385 8.096 9.277 13.303 0.4961 0.2088 -3.1441 13162TIP3 H210386 8.233 9.285 13.366 -0.7432 -0.7747 -0.1761 13163TIP3 OH210387 6.028 11.367 3.927 0.0887 0.0661 -0.0484 13163TIP3 H110388 5.992 11.453 3.949 1.0253 0.2813 0.7165 13163TIP3 H210389 6.102 11.357 3.986 0.2197 -1.1108 -0.3981 13164TIP3 OH210390 10.333 7.925 15.438 0.6590 -0.4688 -0.2734 13164TIP3 H110391 10.353 8.018 15.450 1.0384 -0.6944 1.0446 13164TIP3 H210392 10.406 7.891 15.385 0.2670 0.0730 -1.1679 13165TIP3 OH210393 10.211 1.198 13.289 0.3424 0.0229 0.1866 13165TIP3 H110394 10.287 1.255 13.303 -0.3919 0.5837 2.3502 13165TIP3 H210395 10.190 1.208 13.196 3.0817 -0.4317 -0.5543 13166TIP3 OH210396 8.713 4.994 2.455 -0.2218 0.2837 -0.3780 13166TIP3 H110397 8.750 5.045 2.527 2.0930 -1.6867 -0.0719 13166TIP3 H210398 8.647 5.053 2.417 -1.0379 1.7027 2.8039 13167TIP3 OH210399 7.398 3.934 9.904 0.5187 -0.3778 0.5902 13167TIP3 H110400 7.332 3.920 9.836 0.5308 -1.4991 0.7890 13167TIP3 H210401 7.380 3.866 9.969 2.6310 -1.5439 0.0510 13168TIP3 OH210402 3.600 1.573 4.355 0.4045 0.3725 -0.0389 13168TIP3 H110403 3.689 1.541 4.369 0.2121 0.3411 1.1342 13168TIP3 H210404 3.549 1.495 4.335 0.4333 0.2607 0.3266 13169TIP3 OH210405 7.525 4.747 1.719 0.5682 -0.5759 0.1353 13169TIP3 H110406 7.612 4.754 1.756 0.6610 -1.9333 0.2417 13169TIP3 H210407 7.471 4.710 1.789 -0.1782 0.5415 0.1784 13170TIP3 OH210408 8.143 3.714 0.078 0.3780 -0.1576 -0.6036 13170TIP3 H110409 8.134 3.742 0.169 0.8070 0.4631 -0.7463 13170TIP3 H210410 8.114 3.790 0.027 0.0541 -0.5310 -0.9878 13171TIP3 OH210411 3.475 9.723 12.557 0.3984 -0.7515 0.1865 13171TIP3 H110412 3.510 9.744 12.643 -0.5354 0.7021 0.2498 13171TIP3 H210413 3.531 9.772 12.496 0.4512 -0.9948 0.0368 13172TIP3 OH210414 5.420 8.557 13.773 -0.0010 0.2058 -0.0404 13172TIP3 H110415 5.429 8.630 13.834 1.1041 1.8950 -2.0798 13172TIP3 H210416 5.510 8.529 13.756 -0.2267 0.1266 -1.2318 13173TIP3 OH210417 9.707 11.300 2.294 -0.1589 0.0067 -0.5439 13173TIP3 H110418 9.796 11.268 2.307 -1.3409 -6.0846 -3.5473 13173TIP3 H210419 9.711 11.350 2.212 0.5104 0.2542 -0.3651 13174TIP3 OH210420 9.515 3.412 14.265 0.1925 0.1936 0.4337 13174TIP3 H110421 9.571 3.396 14.340 0.3649 0.2507 0.3175 13174TIP3 H210422 9.565 3.380 14.190 -0.1230 -0.1862 0.3807 13175TIP3 OH210423 3.638 9.117 11.752 -0.5332 -0.3462 0.1214 13175TIP3 H110424 3.712 9.106 11.813 -1.1082 -0.9064 0.7341 13175TIP3 H210425 3.598 9.200 11.778 -0.0295 0.0399 -0.3184 13176TIP3 OH210426 7.915 5.619 2.827 -0.3132 0.1166 0.3166 13176TIP3 H110427 7.978 5.547 2.835 -0.7060 -0.1681 0.9765 13176TIP3 H210428 7.913 5.640 2.734 1.1323 0.4753 0.3460 13177TIP3 OH210429 3.577 1.153 11.057 0.9904 -1.1393 -0.1548 13177TIP3 H110430 3.557 1.245 11.039 -0.8486 -1.5060 -0.1636 13177TIP3 H210431 3.497 1.106 11.033 1.4617 -2.6062 1.0110 13178TIP3 OH210432 3.615 7.604 6.020 0.0306 0.4033 0.0612 13178TIP3 H110433 3.643 7.679 5.967 -1.8457 0.0131 -1.5837 13178TIP3 H210434 3.684 7.595 6.086 1.6069 1.9806 -1.2592 13179TIP3 OH210435 0.618 7.812 3.205 -0.5050 0.5044 -0.3547 13179TIP3 H110436 0.562 7.802 3.282 0.1878 1.6338 0.3223 13179TIP3 H210437 0.569 7.871 3.147 0.1757 1.9120 0.4643 13180TIP3 OH210438 6.425 0.113 13.862 -0.1245 0.2025 -0.3251 13180TIP3 H110439 6.449 0.158 13.782 -0.7124 -0.5126 -0.9183 13180TIP3 H210440 6.397 0.026 13.834 -0.9244 0.1408 0.5865 13181TIP3 OH210441 6.223 3.953 11.833 0.0389 0.3262 -0.0684 13181TIP3 H110442 6.281 3.967 11.908 -1.1701 -0.8816 1.1532 13181TIP3 H210443 6.178 4.037 11.822 0.5047 0.6330 0.3146 13182TIP3 OH210444 10.512 9.682 10.225 -0.0799 0.5920 -0.6500 13182TIP3 H110445 10.477 9.729 10.150 0.3267 1.4375 -0.3278 13182TIP3 H210446 10.435 9.660 10.278 -0.2217 1.5766 -0.4282 13183TIP3 OH210447 1.197 0.309 11.102 0.2509 -0.2202 0.0354 13183TIP3 H110448 1.253 0.242 11.063 -0.1703 -1.5827 1.6310 13183TIP3 H210449 1.245 0.337 11.180 -1.1568 -1.3121 1.3580 13184TIP3 OH210450 11.131 1.232 2.264 0.6960 -0.7455 -0.4045 13184TIP3 H110451 11.111 1.304 2.323 1.7827 1.9976 -3.0869 13184TIP3 H210452 11.227 1.227 2.263 0.9191 1.0899 -3.6249 13185TIP3 OH210453 11.340 3.084 5.161 -0.3640 0.2153 0.5546 13185TIP3 H110454 11.253 3.057 5.190 0.6264 -2.2753 1.5247 13185TIP3 H210455 11.351 3.043 5.075 -0.0672 0.3465 0.5262 13186TIP3 OH210456 4.254 3.026 3.106 -0.5764 -0.1777 -0.8488 13186TIP3 H110457 4.279 2.943 3.067 2.2741 -0.8198 1.9963 13186TIP3 H210458 4.219 3.003 3.192 -2.0754 1.4749 -0.9426 13187TIP3 OH210459 6.205 10.312 0.692 0.1304 -0.3539 -0.4243 13187TIP3 H110460 6.244 10.255 0.758 0.1885 -0.6778 -0.7314 13187TIP3 H210461 6.141 10.365 0.739 -0.5602 -1.2881 -0.2839 13188TIP3 OH210462 1.554 10.299 12.442 0.0328 0.1823 0.3095 13188TIP3 H110463 1.531 10.216 12.401 -0.8745 -0.1854 1.5211 13188TIP3 H210464 1.500 10.304 12.520 1.2381 1.1678 1.1355 13189TIP3 OH210465 0.439 3.092 9.660 -0.3652 0.2395 0.0518 13189TIP3 H110466 0.528 3.077 9.690 -0.5580 1.5882 1.4244 13189TIP3 H210467 0.385 3.082 9.739 -1.1493 1.7696 -0.2542 13190TIP3 OH210468 6.554 8.750 12.070 0.3528 -0.9308 0.9214 13190TIP3 H110469 6.585 8.749 12.160 0.8588 0.3458 0.7793 13190TIP3 H210470 6.617 8.696 12.021 0.2308 -1.3971 1.2742 13191TIP3 OH210471 8.620 11.448 12.047 0.0072 0.1380 0.1067 13191TIP3 H110472 8.569 11.378 12.006 0.7121 0.1003 -0.7379 13191TIP3 H210473 8.581 11.458 12.134 0.1052 -1.5583 0.3912 13192TIP3 OH210474 10.498 5.245 13.558 0.4427 -1.0287 0.0543 13192TIP3 H110475 10.432 5.178 13.540 0.5884 -1.4126 0.9219 13192TIP3 H210476 10.450 5.328 13.556 0.4646 -0.9844 -2.2633 13193TIP3 OH210477 9.402 10.212 4.597 -0.8600 0.0002 0.3386 13193TIP3 H110478 9.316 10.187 4.563 -0.8989 1.1099 -0.4409 13193TIP3 H210479 9.412 10.304 4.571 1.4474 -0.6711 -1.3750 13194TIP3 OH210480 11.644 7.055 11.977 -0.3380 0.0047 -0.2809 13194TIP3 H110481 11.626 7.143 11.944 0.6948 0.1630 -0.4387 13194TIP3 H210482 11.738 7.054 11.995 -0.6763 -0.3683 1.8110 13195TIP3 OH210483 9.972 7.162 10.402 -0.3381 -0.1224 -0.6737 13195TIP3 H110484 10.028 7.155 10.479 -1.1708 0.3487 0.0043 13195TIP3 H210485 10.010 7.102 10.338 -1.4180 -3.0820 1.2213 13196TIP3 OH210486 5.478 11.651 0.261 0.2568 0.2503 -0.1454 13196TIP3 H110487 5.513 11.569 0.298 1.7390 1.3824 1.0800 13196TIP3 H210488 5.553 11.693 0.220 -0.5078 0.9913 -0.8272 13197TIP3 OH210489 4.044 7.373 13.497 0.2565 0.0151 0.4356 13197TIP3 H110490 4.059 7.322 13.576 1.8772 0.4686 0.4642 13197TIP3 H210491 4.024 7.309 13.430 0.6902 -0.5298 0.8189 13198TIP3 OH210492 9.279 3.452 10.805 0.4311 0.9118 0.0439 13198TIP3 H110493 9.275 3.535 10.758 2.1486 0.8903 -0.2179 13198TIP3 H210494 9.224 3.465 10.882 -1.4537 1.3625 -1.3113 13199TIP3 OH210495 3.370 0.151 13.455 -0.1341 0.0768 -0.7468 13199TIP3 H110496 3.299 0.208 13.485 1.2736 1.7756 -0.4500 13199TIP3 H210497 3.391 0.097 13.532 -0.2016 0.5636 -0.3757 13200TIP3 OH210498 10.023 3.910 10.667 -0.0907 -0.0332 0.2808 13200TIP3 H110499 10.080 3.850 10.716 -0.3570 0.2704 0.9725 13200TIP3 H210500 10.083 3.974 10.629 0.1019 -0.1872 0.3216 13201TIP3 OH210501 5.969 0.354 2.649 0.5905 -0.0732 -0.1151 13201TIP3 H110502 5.915 0.304 2.711 0.9095 -0.1886 0.0773 13201TIP3 H210503 6.029 0.289 2.612 0.6567 0.0678 -0.2560 13202TIP3 OH210504 1.981 8.667 9.832 -0.0660 -0.3680 0.2587 13202TIP3 H110505 2.066 8.696 9.800 0.2749 -0.8348 0.7288 13202TIP3 H210506 1.926 8.746 9.830 -0.0695 -0.3561 -1.4570 13203TIP3 OH210507 11.283 5.422 12.584 0.5640 -0.2907 -0.4245 13203TIP3 H110508 11.334 5.377 12.652 -0.3553 1.5505 1.5937 13203TIP3 H210509 11.334 5.501 12.566 0.9729 -0.9216 -2.2056 13204TIP3 OH210510 1.565 6.191 5.371 0.1673 0.0101 -0.3527 13204TIP3 H110511 1.506 6.255 5.410 0.0581 1.5126 -2.7964 13204TIP3 H210512 1.513 6.151 5.301 0.9382 -1.2621 -0.2339 13205TIP3 OH210513 7.102 3.010 10.925 0.0038 0.2570 0.4654 13205TIP3 H110514 7.059 3.039 10.845 -0.4453 2.6314 1.4707 13205TIP3 H210515 7.031 2.992 10.986 0.2580 3.2723 1.8300 13206TIP3 OH210516 3.023 5.712 13.149 0.5012 0.6190 0.0670 13206TIP3 H110517 3.008 5.692 13.241 -1.3759 1.1937 -0.0872 13206TIP3 H210518 3.085 5.644 13.120 -0.3781 -0.7443 1.2530 13207TIP3 OH210519 10.564 10.599 14.307 -0.0715 0.3765 0.1862 13207TIP3 H110520 10.527 10.637 14.387 -1.6459 3.2074 -1.7317 13207TIP3 H210521 10.489 10.568 14.258 0.6123 0.9667 -1.2857 13208TIP3 OH210522 3.363 3.030 3.966 -0.3775 0.4199 -0.5087 13208TIP3 H110523 3.271 3.053 3.978 -0.0569 1.4288 0.2241 13208TIP3 H210524 3.407 3.114 3.952 0.9658 0.4748 2.8850 13209TIP3 OH210525 11.894 9.260 13.681 -0.1351 -0.3043 -0.1701 13209TIP3 H110526 11.905 9.165 13.671 -0.5375 -0.1821 -2.3308 13209TIP3 H210527 11.978 9.296 13.653 -0.2714 0.0011 -0.1856 13210TIP3 OH210528 3.738 3.931 0.774 -0.2243 0.0878 -0.0663 13210TIP3 H110529 3.670 3.954 0.710 -0.1953 -3.0879 -1.4608 13210TIP3 H210530 3.694 3.870 0.834 1.1207 -1.4396 -0.5537 13211TIP3 OH210531 10.632 0.651 14.785 -0.6985 0.1792 -0.1892 13211TIP3 H110532 10.722 0.618 14.782 -1.1595 -1.1423 -0.4037 13211TIP3 H210533 10.604 0.653 14.694 -0.0024 3.3156 -0.4333 13212TIP3 OH210534 2.139 8.428 12.298 -0.7979 -0.4168 -0.5031 13212TIP3 H110535 2.093 8.492 12.352 0.3593 -0.6587 0.8220 13212TIP3 H210536 2.177 8.479 12.227 0.0018 0.3670 0.4683 13213TIP3 OH210537 7.082 0.637 3.024 0.3739 -0.1809 -0.0595 13213TIP3 H110538 7.014 0.701 3.004 1.5379 0.9283 -0.6109 13213TIP3 H210539 7.129 0.626 2.941 0.9884 -0.7845 0.3589 13214TIP3 OH210540 11.061 8.236 3.419 0.2776 -0.2451 -0.2974 13214TIP3 H110541 11.124 8.288 3.469 0.9334 0.2681 -1.5932 13214TIP3 H210542 11.095 8.146 3.422 -0.7539 -0.6081 1.7857 13215TIP3 OH210543 1.300 1.853 10.507 -0.0511 0.4689 -0.0702 13215TIP3 H110544 1.217 1.810 10.483 -0.4136 -0.0659 1.9636 13215TIP3 H210545 1.356 1.839 10.431 -1.5700 0.1494 -1.1830 13216TIP3 OH210546 1.571 0.624 2.211 -0.2674 0.3977 -0.0140 13216TIP3 H110547 1.505 0.686 2.180 -0.5084 1.0189 1.6355 13216TIP3 H210548 1.560 0.623 2.306 2.2105 0.6505 0.3418 13217TIP3 OH210549 1.617 11.068 0.377 -0.6339 0.0789 0.2034 13217TIP3 H110550 1.560 11.097 0.305 -0.3608 0.1744 0.0223 13217TIP3 H210551 1.590 11.121 0.452 -0.2188 0.7328 -0.0957 13218TIP3 OH210552 9.036 10.606 11.210 0.0739 0.1098 -0.3583 13218TIP3 H110553 8.976 10.681 11.204 -0.0659 -0.0357 -0.8045 13218TIP3 H210554 9.114 10.641 11.253 -0.1849 0.3924 -0.1152 13219TIP3 OH210555 1.279 9.858 13.616 -0.0613 -0.0596 -0.1233 13219TIP3 H110556 1.343 9.925 13.641 -0.3361 -0.6632 2.4935 13219TIP3 H210557 1.324 9.775 13.631 -0.7754 -0.4728 -0.2067 13220TIP3 OH210558 10.559 0.361 10.548 -0.2132 -0.6659 0.4695 13220TIP3 H110559 10.619 0.410 10.605 1.6573 -0.3643 -1.6203 13220TIP3 H210560 10.565 0.271 10.580 1.0811 -0.5651 0.5764 13221TIP3 OH210561 5.690 4.068 1.690 0.1483 0.5380 -0.4981 13221TIP3 H110562 5.598 4.051 1.710 0.4522 0.2783 0.7502 13221TIP3 H210563 5.738 4.024 1.759 1.1235 2.5773 0.1993 13222TIP3 OH210564 2.750 11.916 4.260 0.6734 0.7109 -0.4583 13222TIP3 H110565 2.840 11.943 4.243 0.3325 2.2247 -0.0257 13222TIP3 H210566 2.746 11.902 4.354 0.8081 -0.8645 -0.6482 13223TIP3 OH210567 11.465 4.899 0.249 -0.2155 -0.0436 0.5036 13223TIP3 H110568 11.510 4.980 0.226 -1.9840 0.3093 -2.2208 13223TIP3 H210569 11.535 4.834 0.255 1.0989 1.3851 1.4068 13224TIP3 OH210570 11.364 7.268 13.300 0.4479 -0.4841 -0.5449 13224TIP3 H110571 11.374 7.190 13.355 0.4146 -0.1532 -0.0660 13224TIP3 H210572 11.278 7.258 13.260 -1.5216 1.3334 2.8190 13225TIP3 OH210573 0.375 11.064 1.785 0.1441 0.0943 1.1121 13225TIP3 H110574 0.288 11.028 1.801 0.0629 0.5186 1.6808 13225TIP3 H210575 0.400 11.103 1.869 1.2015 -0.6811 1.1714 13226TIP3 OH210576 6.150 8.977 14.751 0.0022 -0.5353 0.3534 13226TIP3 H110577 6.217 8.919 14.714 -0.4630 -1.4355 0.8935 13226TIP3 H210578 6.158 9.058 14.701 0.9399 -0.9215 -0.1429 13227TIP3 OH210579 3.006 0.480 5.305 -0.4947 0.0499 0.0489 13227TIP3 H110580 2.959 0.533 5.369 -1.3125 -1.2281 0.5529 13227TIP3 H210581 3.024 0.398 5.351 0.4911 -0.2221 -0.7883 13228TIP3 OH210582 4.233 6.064 14.393 0.4291 0.2030 -0.9364 13228TIP3 H110583 4.145 6.072 14.431 -0.1550 -1.8306 -1.7121 13228TIP3 H210584 4.217 6.053 14.299 1.6368 1.4566 -1.3267 13229TIP3 OH210585 9.927 2.157 1.121 -0.7040 0.2947 0.2685 13229TIP3 H110586 9.863 2.199 1.064 -0.3586 2.9248 1.6717 13229TIP3 H210587 10.011 2.193 1.093 -0.0365 -1.4402 -0.0959 13230TIP3 OH210588 0.362 9.911 14.760 0.0759 -0.1979 -0.0705 13230TIP3 H110589 0.428 9.925 14.692 -0.4538 -1.1558 -0.8093 13230TIP3 H210590 0.398 9.840 14.813 -1.1772 -2.1330 -1.6565 13231TIP3 OH210591 11.160 4.338 10.422 0.2019 -0.2212 -0.1098 13231TIP3 H110592 11.174 4.372 10.511 1.8264 -0.2725 -0.3140 13231TIP3 H210593 11.236 4.282 10.406 -0.2162 -0.4415 -1.4409 13232TIP3 OH210594 11.184 10.585 3.273 -0.2181 0.0071 0.2303 13232TIP3 H110595 11.199 10.679 3.280 1.2608 -0.1494 -0.3878 13232TIP3 H210596 11.128 10.575 3.196 0.4487 0.3346 -0.3128 13233TIP3 OH210597 4.472 3.774 3.214 -0.2713 0.1073 -0.4984 13233TIP3 H110598 4.455 3.778 3.120 -2.7613 -0.1472 -0.1193 13233TIP3 H210599 4.506 3.686 3.229 0.3238 0.2168 -1.1704 13234TIP3 OH210600 5.288 6.318 12.065 -0.2307 0.4113 0.1888 13234TIP3 H110601 5.373 6.352 12.093 -1.9795 4.9286 0.8071 13234TIP3 H210602 5.251 6.280 12.145 1.1583 -1.7888 -0.1335 13235TIP3 OH210603 10.323 6.196 4.195 0.7557 0.7753 0.3510 13235TIP3 H110604 10.414 6.207 4.166 0.4852 1.0701 -0.4219 13235TIP3 H210605 10.329 6.184 4.290 1.6740 -0.0461 0.2154 13236TIP3 OH210606 0.997 2.540 3.904 -0.4191 -0.4248 -0.2067 13236TIP3 H110607 0.933 2.569 3.969 2.5570 2.2022 1.8032 13236TIP3 H210608 0.986 2.602 3.831 -1.2401 -1.0585 -0.6449 13237TIP3 OH210609 2.255 10.814 11.338 -0.0705 -0.2566 -0.3816 13237TIP3 H110610 2.215 10.823 11.251 0.2050 -0.2443 -0.5060 13237TIP3 H210611 2.315 10.740 11.329 0.6084 0.2933 -0.4413 13238TIP3 OH210612 10.009 3.074 11.220 0.1614 -0.1145 0.5175 13238TIP3 H110613 9.925 3.030 11.208 0.7953 -1.0027 -0.9995 13238TIP3 H210614 10.010 3.102 11.311 -1.3543 -0.9679 0.8146 13239TIP3 OH210615 4.316 0.374 14.614 -0.1117 -0.4546 0.1083 13239TIP3 H110616 4.333 0.288 14.577 -1.2053 -0.8150 0.4047 13239TIP3 H210617 4.388 0.428 14.583 0.8059 -1.5648 0.2412 13240TIP3 OH210618 1.705 6.521 5.257 -0.6959 -0.2496 -0.3312 13240TIP3 H110619 1.739 6.538 5.169 0.5846 -1.7265 -0.1592 13240TIP3 H210620 1.614 6.494 5.242 -1.6874 2.8463 -0.8631 13241TIP3 OH210621 2.511 9.718 6.775 0.0914 -0.5600 -0.0001 13241TIP3 H110622 2.498 9.628 6.744 -1.1492 -0.5525 0.4307 13241TIP3 H210623 2.601 9.719 6.808 0.1446 -1.6308 -0.0631 13242TIP3 OH210624 10.856 11.043 4.831 0.1947 -0.1569 -0.0063 13242TIP3 H110625 10.808 11.059 4.913 -0.5745 0.2645 -0.5216 13242TIP3 H210626 10.917 11.117 4.825 -1.2246 0.9996 -0.8500 13243TIP3 OH210627 3.411 9.448 4.350 0.4331 -0.4488 0.0477 13243TIP3 H110628 3.506 9.447 4.349 0.4725 -2.9384 0.1580 13243TIP3 H210629 3.385 9.429 4.260 -0.0071 0.7331 -0.0998 13244TIP3 OH210630 3.793 8.857 0.173 -0.4828 -0.5641 1.3809 13244TIP3 H110631 3.784 8.776 0.123 0.9307 -0.1904 0.4699 13244TIP3 H210632 3.877 8.849 0.217 -0.1727 0.5193 1.0330 13245TIP3 OH210633 3.638 3.410 1.112 0.1805 -0.2768 0.2983 13245TIP3 H110634 3.615 3.418 1.019 -0.8299 0.5891 0.6037 13245TIP3 H210635 3.734 3.412 1.113 0.2442 3.3459 -0.4636 13246TIP3 OH210636 8.703 3.943 0.273 0.1350 -0.1922 0.0156 13246TIP3 H110637 8.619 3.897 0.271 0.1089 -0.1349 -0.4508 13246TIP3 H210638 8.693 4.010 0.340 -0.6160 0.5875 -0.8547 13247TIP3 OH210639 4.212 1.860 13.073 -0.2627 -0.2502 0.4972 13247TIP3 H110640 4.119 1.838 13.070 -0.2260 -0.3326 -1.2053 13247TIP3 H210641 4.215 1.955 13.065 -0.2012 -0.2219 0.8364 13248TIP3 OH210642 3.997 3.155 2.700 -0.3350 -0.8865 0.0817 13248TIP3 H110643 3.992 3.134 2.793 -1.7443 2.6140 0.9450 13248TIP3 H210644 4.074 3.212 2.692 0.7902 -2.4679 -1.3134 13249TIP3 OH210645 8.072 4.476 11.018 0.5085 -0.2034 -0.0880 13249TIP3 H110646 8.079 4.522 11.102 -1.7227 -1.3532 0.8136 13249TIP3 H210647 7.978 4.469 11.002 0.8783 -0.3957 -2.5078 13250TIP3 OH210648 5.959 3.578 15.253 0.4759 0.0594 -0.6611 13250TIP3 H110649 6.013 3.513 15.207 1.5324 0.4622 -0.0466 13250TIP3 H210650 6.020 3.618 15.316 -0.1406 1.6533 -1.0439 13251TIP3 OH210651 3.379 9.466 0.092 -0.8295 0.1029 0.1167 13251TIP3 H110652 3.473 9.451 0.102 -1.0111 -0.5960 0.8138 13251TIP3 H210653 3.373 9.556 0.058 0.0034 1.0669 2.3426 13252TIP3 OH210654 0.399 9.193 1.542 -0.4897 -0.0525 -0.3713 13252TIP3 H110655 0.352 9.273 1.517 -2.0079 -0.4884 0.9237 13252TIP3 H210656 0.488 9.206 1.507 -1.1867 1.3735 -1.7819 13253TIP3 OH210657 3.726 10.451 15.253 0.6318 0.6274 0.1438 13253TIP3 H110658 3.805 10.430 15.303 1.0102 1.2637 -0.1659 13253TIP3 H210659 3.712 10.375 15.196 0.1021 -0.1747 1.3083 13254TIP3 OH210660 4.372 5.261 2.028 0.2556 0.1146 -0.2342 13254TIP3 H110661 4.358 5.233 1.938 0.5054 -0.6349 -0.0495 13254TIP3 H210662 4.298 5.318 2.048 0.5012 0.7429 -1.0919 13255TIP3 OH210663 4.800 2.749 4.671 0.4068 -0.1836 0.7039 13255TIP3 H110664 4.755 2.665 4.681 0.4181 -0.5623 -1.8245 13255TIP3 H210665 4.738 2.814 4.705 -0.1081 -1.0745 1.5241 13256TIP3 OH210666 5.621 8.833 11.724 -0.7876 0.4171 -0.1370 13256TIP3 H110667 5.685 8.824 11.794 -0.9311 -0.4339 -0.0963 13256TIP3 H210668 5.608 8.743 11.692 -1.0334 0.7371 -0.9691 13257TIP3 OH210669 11.589 3.119 11.859 -0.1402 -0.3194 0.1805 13257TIP3 H110670 11.624 3.205 11.835 -0.9740 -0.3505 -1.2750 13257TIP3 H210671 11.583 3.121 11.954 1.4431 0.5903 0.2916 13258TIP3 OH210672 0.454 0.170 2.373 0.4908 -0.0492 -0.0731 13258TIP3 H110673 0.391 0.239 2.395 0.0454 0.1043 -1.6666 13258TIP3 H210674 0.458 0.115 2.450 0.3090 1.3607 0.9828 13259TIP3 OH210675 2.538 4.693 14.598 -0.1315 -0.2392 0.2848 13259TIP3 H110676 2.458 4.746 14.589 -0.1014 -0.2226 0.1223 13259TIP3 H210677 2.524 4.619 14.540 -0.4470 -0.7467 0.9877 13260TIP3 OH210678 1.055 5.714 6.539 0.2486 1.1196 -0.2048 13260TIP3 H110679 1.042 5.719 6.634 -0.1237 -0.4215 -0.1472 13260TIP3 H210680 1.090 5.800 6.515 1.7117 1.0651 1.5384 13261TIP3 OH210681 3.850 7.721 14.599 -0.1310 0.0873 -0.0532 13261TIP3 H110682 3.897 7.652 14.552 -0.8799 -0.5972 0.1931 13261TIP3 H210683 3.764 7.684 14.616 -0.1473 0.6308 1.1268 13262TIP3 OH210684 5.797 11.547 0.933 -0.0621 0.5364 -0.6109 13262TIP3 H110685 5.772 11.631 0.971 1.9133 0.4842 0.9631 13262TIP3 H210686 5.840 11.569 0.851 2.1612 1.3085 0.6760 13263TIP3 OH210687 5.908 2.018 3.307 0.2637 -0.2155 0.3634 13263TIP3 H110688 5.978 2.044 3.247 0.5445 -0.6767 0.4938 13263TIP3 H210689 5.944 1.946 3.358 -0.3942 -0.6345 0.2496 13264TIP3 OH210690 2.009 2.165 11.908 -0.3977 -0.0796 0.4253 13264TIP3 H110691 2.076 2.099 11.927 0.6672 1.2737 1.5738 13264TIP3 H210692 1.969 2.135 11.826 2.9673 0.0476 -1.4632 13265TIP3 OH210693 4.913 11.036 2.434 -0.3201 0.2907 0.2813 13265TIP3 H110694 4.958 11.119 2.445 -1.0001 0.4935 1.8253 13265TIP3 H210695 4.860 11.026 2.514 -0.4140 -1.5146 0.0514 13266TIP3 OH210696 2.694 10.570 12.331 0.1920 -0.1430 -0.4376 13266TIP3 H110697 2.790 10.572 12.336 0.2226 -0.4069 -0.8483 13266TIP3 H210698 2.668 10.518 12.407 0.4704 -1.4126 -1.1813 13267TIP3 OH210699 1.581 3.875 10.904 0.2903 -1.1410 1.4202 13267TIP3 H110700 1.548 3.964 10.900 1.4690 -0.7189 -0.4038 13267TIP3 H210701 1.676 3.886 10.918 0.9973 -1.8668 -1.8460 13268TIP3 OH210702 10.691 8.757 13.640 -0.6114 -0.2892 0.3577 13268TIP3 H110703 10.748 8.774 13.565 -0.5898 -0.8198 0.2505 13268TIP3 H210704 10.747 8.770 13.716 0.1705 -2.5122 0.2295 13269TIP3 OH210705 10.823 4.339 11.750 -0.1140 -0.2126 -0.0215 13269TIP3 H110706 10.783 4.363 11.833 0.6958 0.1133 0.2885 13269TIP3 H210707 10.750 4.315 11.693 -0.5471 -3.6962 1.7562 13270TIP3 OH210708 11.477 10.706 15.078 -0.0543 0.0816 -0.1900 13270TIP3 H110709 11.503 10.700 15.170 -1.6815 1.4167 0.4091 13270TIP3 H210710 11.386 10.676 15.076 0.0780 -0.3100 -1.4358 13271TIP3 OH210711 8.669 2.448 14.148 -0.1958 -0.4071 -0.5037 13271TIP3 H110712 8.713 2.531 14.127 -0.1127 -0.2004 0.4350 13271TIP3 H210713 8.625 2.465 14.231 -0.9384 -1.0315 -0.7561 13272TIP3 OH210714 11.685 0.705 3.951 -0.0040 0.3898 0.3632 13272TIP3 H110715 11.707 0.654 4.029 -0.9736 -0.1393 0.3112 13272TIP3 H210716 11.681 0.640 3.881 3.8412 1.2132 -0.8186 13273TIP3 OH210717 2.321 2.128 14.931 0.2807 -0.5404 -0.1571 13273TIP3 H110718 2.253 2.060 14.939 -0.1710 -0.0192 0.5811 13273TIP3 H210719 2.383 2.092 14.868 -0.5091 -1.1783 -0.6004 13274TIP3 OH210720 0.527 0.057 12.217 0.3858 -0.6859 -0.1136 13274TIP3 H110721 0.552 0.080 12.307 -1.4943 1.7737 -0.1138 13274TIP3 H210722 0.581 0.114 12.162 -0.5249 -0.0341 -0.3672 13275TIP3 OH210723 10.380 2.855 13.550 0.0571 -0.0950 -0.1332 13275TIP3 H110724 10.348 2.767 13.530 0.0911 0.2381 -1.8310 13275TIP3 H210725 10.339 2.911 13.483 0.5777 1.0678 0.4931 13276TIP3 OH210726 4.569 3.854 11.006 0.0200 0.9991 -0.5871 13276TIP3 H110727 4.635 3.914 11.041 0.4051 0.2695 -0.0273 13276TIP3 H210728 4.579 3.774 11.058 -1.1920 0.8067 -0.6097 13277TIP3 OH210729 4.248 10.470 15.037 -0.1352 0.4407 -0.2019 13277TIP3 H110730 4.306 10.420 14.980 -0.7962 0.3009 -0.7631 13277TIP3 H210731 4.270 10.562 15.019 -0.8101 0.4185 -1.1934 13278TIP3 OH210732 4.955 6.455 10.981 0.1042 -0.0033 -0.2666 13278TIP3 H110733 4.992 6.491 11.062 -1.8168 2.3385 -0.3004 13278TIP3 H210734 4.871 6.418 11.009 -0.0495 -0.2171 -1.0102 13279TIP3 OH210735 8.511 9.252 1.991 0.2825 -0.3696 0.0405 13279TIP3 H110736 8.589 9.298 2.020 -0.1213 -0.2212 0.9299 13279TIP3 H210737 8.510 9.263 1.896 1.6480 -0.8814 -0.0472 13280TIP3 OH210738 8.051 3.090 3.627 0.4123 -0.1407 -0.0002 13280TIP3 H110739 8.081 3.174 3.661 -1.0394 0.7435 -0.8182 13280TIP3 H210740 7.991 3.057 3.694 0.2937 -0.1143 -0.0955 13281TIP3 OH210741 9.301 10.286 10.869 -0.1927 -0.0438 -0.2409 13281TIP3 H110742 9.330 10.352 10.806 1.3326 -1.6843 -1.3481 13281TIP3 H210743 9.346 10.308 10.950 -0.0275 0.4986 -0.4735 13282TIP3 OH210744 7.730 3.656 13.873 0.3548 0.5175 -0.4836 13282TIP3 H110745 7.788 3.659 13.949 0.0299 -0.3203 -0.1969 13282TIP3 H210746 7.788 3.676 13.799 0.9657 -0.0693 -0.1755 13283TIP3 OH210747 6.233 8.288 14.540 -0.0017 -0.2232 0.9308 13283TIP3 H110748 6.322 8.258 14.518 -0.1791 -1.4808 1.7967 13283TIP3 H210749 6.187 8.208 14.565 -1.7782 0.2224 -0.7503 13284TIP3 OH210750 6.191 2.496 12.385 0.1493 0.1555 -0.3236 13284TIP3 H110751 6.221 2.586 12.393 -0.0793 0.2224 -0.1874 13284TIP3 H210752 6.233 2.463 12.305 0.7615 0.1674 -0.0111 13285TIP3 OH210753 1.204 0.703 12.684 -0.1440 0.0402 0.4423 13285TIP3 H110754 1.110 0.693 12.693 -0.4071 0.3714 -1.5957 13285TIP3 H210755 1.218 0.797 12.679 0.1889 -0.0367 -0.1716 13286TIP3 OH210756 1.164 0.772 0.256 -0.4305 0.3001 0.1269 13286TIP3 H110757 1.102 0.802 0.323 -0.1091 1.5267 -0.1054 13286TIP3 H210758 1.121 0.792 0.173 0.7531 2.3486 -0.0600 13287TIP3 OH210759 11.727 9.470 1.033 0.2874 0.2483 -0.6597 13287TIP3 H110760 11.724 9.440 0.942 1.8177 -0.2418 -0.5784 13287TIP3 H210761 11.654 9.425 1.075 1.4326 -2.0720 -0.9581 13288TIP3 OH210762 9.177 7.552 1.000 0.3138 0.0751 0.7080 13288TIP3 H110763 9.175 7.609 0.923 0.1784 1.9949 2.0548 13288TIP3 H210764 9.085 7.546 1.027 0.3501 -0.6777 0.6745 13289TIP3 OH210765 6.766 11.625 14.928 -0.5299 0.0487 0.9458 13289TIP3 H110766 6.847 11.646 14.881 -1.5470 1.2226 -0.3735 13289TIP3 H210767 6.795 11.596 15.014 1.2771 1.0044 0.7022 13290TIP3 OH210768 3.868 4.391 13.879 -0.0294 -0.1928 -0.3304 13290TIP3 H110769 3.774 4.390 13.894 -0.2545 -0.9863 -1.5785 13290TIP3 H210770 3.907 4.380 13.966 -1.1398 -2.0971 -0.0176 13291TIP3 OH210771 3.359 6.254 10.423 -0.4687 -0.3091 -0.5152 13291TIP3 H110772 3.430 6.191 10.410 0.0679 0.6831 -2.9440 13291TIP3 H210773 3.397 6.323 10.476 0.7811 0.6824 -2.5821 13292TIP3 OH210774 5.068 2.611 5.647 -0.2548 -0.4398 0.2005 13292TIP3 H110775 5.143 2.569 5.606 0.1076 -0.2042 0.6127 13292TIP3 H210776 5.022 2.540 5.692 -0.9292 -0.7868 -0.9993 13293TIP3 OH210777 10.099 12.003 11.247 0.4261 -0.0685 0.7000 13293TIP3 H110778 10.071 11.938 11.183 -2.9720 0.2322 1.7225 13293TIP3 H210779 10.195 12.001 11.242 0.3762 -1.0059 -3.3610 13294TIP3 OH210780 1.512 7.364 10.739 -0.0704 -0.3075 -0.1129 13294TIP3 H110781 1.516 7.338 10.647 -0.0658 -0.4509 -0.0734 13294TIP3 H210782 1.471 7.289 10.783 -0.6192 0.0047 -0.0889 13295TIP3 OH210783 0.589 2.157 12.755 -0.2368 -0.0271 -0.8843 13295TIP3 H110784 0.641 2.236 12.740 1.3051 -1.0858 -1.3724 13295TIP3 H210785 0.587 2.113 12.670 -2.3701 0.1947 -1.0030 13296TIP3 OH210786 10.009 0.719 14.113 0.1435 -0.1256 -1.0853 13296TIP3 H110787 9.984 0.785 14.048 1.6798 0.0744 -1.5128 13296TIP3 H210788 10.091 0.683 14.081 1.5088 0.6906 1.2150 13297TIP3 OH210789 4.138 6.318 4.934 -0.1672 0.5748 0.5501 13297TIP3 H110790 4.113 6.274 4.853 1.4837 -0.0035 0.3120 13297TIP3 H210791 4.175 6.402 4.905 1.2802 -0.0216 0.6051 13298TIP3 OH210792 7.540 0.640 4.315 -0.0473 -0.1962 0.3903 13298TIP3 H110793 7.540 0.545 4.326 -1.0447 -0.3990 -1.0289 13298TIP3 H210794 7.460 0.658 4.265 -0.9886 1.6305 2.3819 13299TIP3 OH210795 6.057 1.008 9.946 -0.1613 0.2626 0.3769 13299TIP3 H110796 6.045 1.081 10.006 -0.0236 -0.7866 1.7512 13299TIP3 H210797 6.135 0.963 9.979 -0.7676 -1.0198 0.1254 13300TIP3 OH210798 10.660 11.567 0.625 -0.6432 0.8698 0.4062 13300TIP3 H110799 10.641 11.625 0.551 0.2880 0.5167 -0.1380 13300TIP3 H210800 10.747 11.595 0.655 -0.8693 0.7838 1.1556 13301TIP3 OH210801 1.970 4.340 0.418 0.3401 -0.1052 0.4264 13301TIP3 H110802 1.993 4.275 0.352 -0.2630 -0.9844 1.0464 13301TIP3 H210803 1.943 4.288 0.494 0.8216 0.8772 1.2929 13302TIP3 OH210804 11.854 7.745 10.448 0.3202 0.1913 0.4585 13302TIP3 H110805 11.759 7.739 10.442 0.4315 -0.3160 -1.2032 13302TIP3 H210806 11.875 7.833 10.416 0.5297 -0.4575 -1.2751 13303TIP3 OH210807 3.932 0.984 10.419 -0.5855 -0.3073 -0.6030 13303TIP3 H110808 3.925 1.072 10.380 -0.1484 -0.3973 -0.8922 13303TIP3 H210809 3.973 0.931 10.350 0.9995 -0.2706 0.2669 13304TIP3 OH210810 9.918 0.512 5.129 0.1974 0.0995 0.0578 13304TIP3 H110811 9.958 0.574 5.189 2.2676 0.1031 -1.2497 13304TIP3 H210812 9.990 0.480 5.075 -0.9349 -2.7899 0.0845 13305TIP3 OH210813 4.123 7.539 12.152 0.1142 0.1706 0.1345 13305TIP3 H110814 4.090 7.492 12.229 -2.0333 0.0984 -0.7683 13305TIP3 H210815 4.123 7.473 12.082 -1.3467 1.0588 -0.7418 13306TIP3 OH210816 6.141 11.024 0.804 0.1898 0.8721 0.4687 13306TIP3 H110817 6.203 11.014 0.876 -1.5846 -0.9139 1.8340 13306TIP3 H210818 6.059 11.049 0.846 -0.3562 2.0153 -1.1806 13307TIP3 OH210819 11.397 2.871 12.007 0.2197 0.1174 -0.0007 13307TIP3 H110820 11.379 2.851 12.099 0.3040 -0.7200 -0.1600 13307TIP3 H210821 11.453 2.799 11.977 -0.8868 -0.3305 -1.0652 13308TIP3 OH210822 8.740 2.532 1.855 -0.5985 -0.3250 0.3235 13308TIP3 H110823 8.761 2.598 1.922 0.3399 0.0486 -0.3122 13308TIP3 H210824 8.725 2.583 1.775 1.2216 -0.9114 -0.4459 13309TIP3 OH210825 7.066 9.019 0.041 -0.4736 0.8235 -0.1668 13309TIP3 H110826 7.002 9.039 15.434 -0.1331 -1.3729 -1.2083 13309TIP3 H210827 7.038 8.935 0.078 0.3135 1.1409 1.2467 13310TIP3 OH210828 1.988 0.908 5.649 -0.1739 0.9403 -0.2527 13310TIP3 H110829 1.944 0.913 5.564 -2.1458 -2.7039 0.3701 13310TIP3 H210830 2.081 0.903 5.627 -0.4805 2.0877 -2.0203 13311TIP3 OH210831 5.021 3.150 5.409 0.3123 0.0565 -0.1983 13311TIP3 H110832 4.977 3.162 5.493 -1.8286 -0.0443 -1.2355 13311TIP3 H210833 5.047 3.238 5.382 1.3713 0.0439 0.7185 13312TIP3 OH210834 2.572 8.479 1.972 -0.1988 -0.1100 -0.5880 13312TIP3 H110835 2.584 8.539 2.045 -1.6481 1.0077 -1.2137 13312TIP3 H210836 2.642 8.414 1.982 -0.4936 -0.1328 1.8961 13313TIP3 OH210837 7.581 8.716 5.536 -0.0145 -0.0895 -0.5451 13313TIP3 H110838 7.669 8.680 5.525 0.2450 0.0999 0.7697 13313TIP3 H210839 7.526 8.640 5.557 -0.0778 -0.1328 -0.8529 13314TIP3 OH210840 1.322 8.119 4.536 -0.3479 0.2431 -0.4489 13314TIP3 H110841 1.281 8.103 4.622 0.3751 -4.4779 -0.7148 13314TIP3 H210842 1.259 8.173 4.490 -2.4191 0.0611 1.9255 13315TIP3 OH210843 5.504 3.517 1.789 0.3213 0.4683 0.1747 13315TIP3 H110844 5.462 3.489 1.708 0.6542 -0.0498 0.1813 13315TIP3 H210845 5.549 3.599 1.765 -0.8676 1.1537 0.2252 13316TIP3 OH210846 3.123 10.122 12.788 0.5140 0.1422 0.5013 13316TIP3 H110847 3.052 10.121 12.851 -0.2031 -0.6800 -0.2975 13316TIP3 H210848 3.181 10.192 12.819 0.8692 -1.0726 2.7784 13317TIP3 OH210849 11.936 9.153 0.918 0.0773 0.2580 0.1237 13317TIP3 H110850 11.882 9.075 0.906 -0.4913 0.3874 1.6141 13317TIP3 H210851 12.025 9.120 0.928 0.6560 0.1105 -3.8098 13318TIP3 OH210852 6.439 3.682 11.358 0.2511 -0.2334 -0.5208 13318TIP3 H110853 6.481 3.620 11.298 -2.0959 -2.8455 0.2752 13318TIP3 H210854 6.373 3.629 11.404 0.9077 1.9202 3.3410 13319TIP3 OH210855 11.640 7.512 15.085 0.1043 0.4518 -0.1385 13319TIP3 H110856 11.619 7.600 15.117 1.6126 -0.2598 3.2572 13319TIP3 H210857 11.601 7.453 15.150 -0.6052 -1.4584 -2.1652 13320TIP3 OH210858 6.948 3.551 4.084 -0.4370 -0.4251 0.0207 13320TIP3 H110859 6.884 3.622 4.082 1.5137 1.5115 1.6260 13320TIP3 H210860 6.927 3.498 4.007 -3.0565 0.8780 -0.2840 13321TIP3 OH210861 3.824 6.020 1.288 -0.4081 -0.2136 -0.2631 13321TIP3 H110862 3.851 6.047 1.375 1.7924 -0.4441 -0.7991 13321TIP3 H210863 3.891 5.956 1.261 -2.0186 -1.4842 -1.4296 13322TIP3 OH210864 2.276 4.594 0.026 -0.7717 -0.1749 -0.1023 13322TIP3 H110865 2.277 4.503 0.057 -1.6237 -0.3224 -0.4805 13322TIP3 H210866 2.324 4.643 0.092 -1.5275 -0.6818 0.8426 13323TIP3 OH210867 11.373 10.207 4.324 -0.0027 -0.4276 -0.8886 13323TIP3 H110868 11.465 10.234 4.331 -0.3486 0.3523 1.2691 13323TIP3 H210869 11.372 10.116 4.354 0.0808 -0.4810 -1.0457 13324TIP3 OH210870 0.825 4.009 13.156 0.5997 0.4276 0.0168 13324TIP3 H110871 0.911 3.968 13.156 0.8594 0.8474 -1.9144 13324TIP3 H210872 0.843 4.102 13.140 -0.1777 0.6424 0.3457 13325TIP3 OH210873 0.764 2.164 2.835 -0.2096 0.2342 0.2393 13325TIP3 H110874 0.722 2.246 2.809 1.4771 1.0916 0.0685 13325TIP3 H210875 0.816 2.138 2.759 -0.4180 -0.7978 0.4271 13326TIP3 OH210876 7.536 0.054 9.140 0.7020 0.2024 0.4156 13326TIP3 H110877 7.566 0.103 9.216 1.8195 0.0834 0.0695 13326TIP3 H210878 7.467 0.109 9.102 1.1591 0.9710 0.6713 13327TIP3 OH210879 5.668 10.770 4.597 0.5336 0.7860 0.2610 13327TIP3 H110880 5.674 10.784 4.692 0.6496 2.2313 0.0558 13327TIP3 H210881 5.636 10.853 4.562 -0.5434 -0.0544 -0.8755 13328TIP3 OH210882 4.655 10.682 3.090 0.0507 0.2056 0.1293 13328TIP3 H110883 4.702 10.718 3.165 0.3548 -0.6853 0.3816 13328TIP3 H210884 4.723 10.659 3.027 -0.2941 3.3085 -1.5809 13329TIP3 OH210885 12.027 8.484 0.256 0.6040 0.0324 -0.2727 13329TIP3 H110886 11.945 8.464 0.211 0.7691 -1.0502 -0.1235 13329TIP3 H210887 12.095 8.466 0.191 0.7613 0.1201 -0.1324 13330TIP3 OH210888 9.362 4.699 15.269 -0.0484 -0.2349 0.4897 13330TIP3 H110889 9.373 4.693 15.364 0.9107 2.4442 0.6119 13330TIP3 H210890 9.436 4.649 15.234 1.6493 1.6250 1.2351 13331TIP3 OH210891 9.147 1.562 13.350 -0.2089 0.2614 0.1396 13331TIP3 H110892 9.141 1.580 13.256 -1.5188 -2.2281 -0.3196 13331TIP3 H210893 9.227 1.511 13.361 0.0498 0.7167 0.4306 13332TIP3 OH210894 0.109 2.931 14.891 0.2944 0.3042 0.5864 13332TIP3 H110895 0.103 2.964 14.801 2.7405 1.8963 0.9010 13332TIP3 H210896 0.203 2.922 14.907 -0.1174 -1.7379 2.4120 13333TIP3 OH210897 6.418 12.099 14.651 -0.7646 0.1590 -0.5553 13333TIP3 H110898 6.429 0.021 14.567 3.0767 1.1435 0.2437 13333TIP3 H210899 6.424 12.006 14.629 -1.3079 0.3426 -1.5150 13334TIP3 OH210900 8.829 5.726 1.386 -0.5255 0.0811 -0.0468 13334TIP3 H110901 8.910 5.774 1.403 -0.1678 0.2143 -1.8684 13334TIP3 H210902 8.765 5.795 1.366 -2.2314 0.3087 4.9150 13335TIP3 OH210903 4.619 10.031 13.716 -0.5401 -0.3699 -0.1229 13335TIP3 H110904 4.641 10.102 13.777 -1.8719 2.3678 -2.5529 13335TIP3 H210905 4.702 10.013 13.670 -0.5166 0.8506 -0.6062 13336TIP3 OH210906 9.175 10.278 10.406 -0.1475 0.0096 -0.1913 13336TIP3 H110907 9.270 10.268 10.404 -0.0650 -0.1413 1.9255 13336TIP3 H210908 9.150 10.297 10.315 2.0039 1.0883 -0.6091 13337TIP3 OH210909 0.729 11.883 4.298 0.5549 -0.0559 -0.2833 13337TIP3 H110910 0.641 11.847 4.309 0.9435 -0.9048 0.1832 13337TIP3 H210911 0.716 11.977 4.287 -0.4952 -0.3181 -1.5000 13338TIP3 OH210912 9.253 0.850 10.165 -0.0856 -0.2423 0.2428 13338TIP3 H110913 9.293 0.921 10.215 -0.5316 0.0491 0.1951 13338TIP3 H210914 9.297 0.771 10.196 -1.1465 -0.2040 1.9534 13339TIP3 OH210915 7.301 3.537 13.074 -0.2485 -0.5322 0.6426 13339TIP3 H110916 7.376 3.487 13.043 -0.4862 0.0442 -0.9851 13339TIP3 H210917 7.332 3.581 13.153 0.9639 -0.7303 0.2968 13340TIP3 OH210918 4.516 1.130 4.032 0.2617 0.0347 0.4402 13340TIP3 H110919 4.499 1.079 3.953 1.7242 -2.3636 1.5596 13340TIP3 H210920 4.482 1.217 4.012 -1.5134 -1.0785 -1.9518 13341TIP3 OH210921 6.049 3.759 11.903 0.1564 -0.0192 0.6915 13341TIP3 H110922 6.103 3.834 11.881 2.6405 -2.7171 -3.8050 13341TIP3 H210923 5.980 3.758 11.837 0.4671 -1.8711 0.3350 13342TIP3 OH210924 1.643 0.806 4.593 -0.1845 0.2085 0.2166 13342TIP3 H110925 1.646 0.852 4.509 -1.2320 1.1397 0.6602 13342TIP3 H210926 1.552 0.774 4.598 0.0790 -0.4804 0.6642 13343TIP3 OH210927 3.499 8.472 1.983 0.5576 -0.2816 -0.2892 13343TIP3 H110928 3.571 8.489 2.045 0.5627 0.0951 -0.3929 13343TIP3 H210929 3.530 8.400 1.929 1.2980 0.5695 -1.0219 13344TIP3 OH210930 2.837 12.101 3.261 0.4183 0.0850 -0.5657 13344TIP3 H110931 2.858 0.032 3.337 -0.8605 0.2708 -0.3201 13344TIP3 H210932 2.794 12.024 3.299 -1.7277 0.9230 -1.1580 13345TIP3 OH210933 2.288 2.829 1.209 -0.1511 0.7361 0.4385 13345TIP3 H110934 2.312 2.898 1.271 -0.3286 1.9093 -0.7533 13345TIP3 H210935 2.366 2.774 1.203 -0.1164 0.6303 1.6527 13346TIP3 OH210936 0.549 10.499 5.504 -0.3632 0.2521 0.1786 13346TIP3 H110937 0.639 10.467 5.493 -0.8978 -1.2141 -0.0496 13346TIP3 H210938 0.558 10.573 5.565 0.9535 -0.1261 0.4770 13347TIP3 OH210939 5.999 3.816 9.939 -0.1078 -0.3131 0.1639 13347TIP3 H110940 5.906 3.803 9.958 -0.7995 2.5260 -0.7064 13347TIP3 H210941 6.018 3.756 9.868 -2.1180 0.9723 -1.5790 13348TIP3 OH210942 2.501 8.300 12.622 0.1940 0.2470 0.1307 13348TIP3 H110943 2.448 8.237 12.574 -0.1609 0.2154 0.5575 13348TIP3 H210944 2.437 8.364 12.656 0.5361 0.8009 -0.2418 13349TIP3 OH210945 11.109 1.316 1.994 -0.0273 0.0503 -0.4607 13349TIP3 H110946 11.074 1.321 2.083 2.1087 -0.9906 0.4989 13349TIP3 H210947 11.116 1.407 1.966 -1.0270 0.3772 0.2837 13350TIP3 OH210948 9.631 10.513 10.876 -0.6746 0.0123 0.1348 13350TIP3 H110949 9.719 10.517 10.913 -0.2351 0.7708 -0.9333 13350TIP3 H210950 9.579 10.468 10.943 0.1756 0.9155 1.4666 13351TIP3 OH210951 11.880 1.946 3.160 0.2746 -0.0187 -0.7549 13351TIP3 H110952 11.955 1.889 3.141 0.1373 -1.2214 1.8081 13351TIP3 H210953 11.846 1.913 3.243 -0.3925 3.2955 0.4387 13352TIP3 OH210954 7.442 2.916 10.327 -0.0651 -0.4752 0.0725 13352TIP3 H110955 7.401 2.829 10.332 0.9408 -0.8826 2.1083 13352TIP3 H210956 7.371 2.977 10.347 -0.4664 -0.9037 -0.0180 13353TIP3 OH210957 4.053 0.814 10.264 0.0214 -0.0943 -0.3699 13353TIP3 H110958 4.009 0.783 10.184 -1.7083 -1.5048 1.0513 13353TIP3 H210959 4.113 0.744 10.287 0.3762 0.2251 -0.3090 13354TIP3 OH210960 7.136 3.558 10.335 -0.1485 -0.2339 0.1817 13354TIP3 H110961 7.158 3.482 10.281 0.5780 0.8655 -1.1527 13354TIP3 H210962 7.041 3.563 10.332 -0.2423 -1.3912 0.7433 13355TIP3 OH210963 1.008 11.396 3.568 -0.4785 0.0144 -0.8446 13355TIP3 H110964 0.967 11.403 3.654 -1.2397 -0.5938 -1.1399 13355TIP3 H210965 0.986 11.478 3.524 -2.1006 -0.6232 -1.2842 13356TIP3 OH210966 0.569 6.005 1.508 -0.0878 0.6460 -0.4969 13356TIP3 H110967 0.610 5.920 1.525 -0.1589 0.7929 0.4419 13356TIP3 H210968 0.509 5.988 1.434 -1.1065 -0.4610 0.5394 13357TIP3 OH210969 2.592 7.375 14.800 0.0977 -0.3142 0.2124 13357TIP3 H110970 2.581 7.365 14.706 -0.2346 0.3252 0.1822 13357TIP3 H210971 2.524 7.437 14.827 -0.7738 -1.5984 1.1049 13358TIP3 OH210972 2.878 10.230 10.562 0.1120 -0.6292 -0.0435 13358TIP3 H110973 2.785 10.251 10.553 0.6832 2.7426 0.8366 13358TIP3 H210974 2.881 10.162 10.629 -1.7207 -0.9566 -0.2466 13359TIP3 OH210975 7.566 1.839 2.377 -0.5541 -0.6191 -0.0775 13359TIP3 H110976 7.584 1.881 2.462 1.0120 1.1156 -1.1879 13359TIP3 H210977 7.507 1.900 2.332 0.3794 -0.4095 -1.0573 13360TIP3 OH210978 4.652 10.339 11.244 -0.8967 0.0838 -0.0059 13360TIP3 H110979 4.585 10.363 11.307 0.1436 -0.7302 1.4985 13360TIP3 H210980 4.636 10.395 11.168 -2.0515 1.2770 1.0715 13361TIP3 OH210981 3.796 12.026 10.390 -0.2586 -0.5189 0.6488 13361TIP3 H110982 3.705 12.017 10.360 -0.3741 2.7394 -0.4105 13361TIP3 H210983 3.791 12.017 10.485 -2.1815 1.7390 0.8741 13362TIP3 OH210984 3.213 0.201 4.615 0.3578 -0.4145 -0.3222 13362TIP3 H110985 3.142 0.143 4.640 -1.6398 1.7904 -0.5039 13362TIP3 H210986 3.200 0.216 4.521 0.5786 0.6037 -0.2022 13363TIP3 OH210987 1.020 2.802 10.727 0.1228 0.0610 0.2021 13363TIP3 H110988 1.060 2.724 10.765 -0.6753 -0.3326 0.2570 13363TIP3 H210989 1.002 2.778 10.636 1.2199 0.7009 -0.2181 13364TIP3 OH210990 12.046 8.490 5.474 0.0915 0.0671 -0.0858 13364TIP3 H110991 12.080 8.418 5.525 -0.4159 -0.5362 -0.5807 13364TIP3 H210992 11.958 8.462 5.448 0.6992 -0.1145 -2.1586 13365TIP3 OH210993 9.284 11.662 14.849 -0.1155 -0.4548 0.0190 13365TIP3 H110994 9.345 11.673 14.777 0.6400 0.3032 0.7575 13365TIP3 H210995 9.339 11.647 14.926 -0.8163 0.8260 0.8052 13366TIP3 OH210996 7.874 2.567 2.203 -0.0109 -0.2312 -0.3400 13366TIP3 H110997 7.781 2.552 2.222 0.1476 0.0540 0.6964 13366TIP3 H210998 7.874 2.642 2.144 -0.4214 -0.0332 -0.0927 13367TIP3 OH210999 4.291 3.589 11.715 -0.1888 0.1587 -0.0438 13367TIP3 H111000 4.332 3.589 11.802 -0.7812 -0.2542 0.2386 13367TIP3 H211001 4.280 3.496 11.694 0.3937 0.2470 -0.7750 13368TIP3 OH211002 10.022 4.955 1.696 0.1500 0.0305 -0.3087 13368TIP3 H111003 10.072 4.873 1.693 -2.2933 -1.5259 -0.8089 13368TIP3 H211004 9.973 4.950 1.778 -0.8277 0.4836 -0.8610 13369TIP3 OH211005 2.064 2.034 11.074 0.2575 -0.0122 -0.0947 13369TIP3 H111006 2.105 1.953 11.103 0.8913 0.4229 0.2404 13369TIP3 H211007 1.998 2.006 11.010 -1.7568 -1.0748 2.2799 13370TIP3 OH211008 4.324 12.041 13.591 0.4553 -0.3142 -0.4120 13370TIP3 H111009 4.385 11.978 13.630 1.5499 0.3629 -0.9559 13370TIP3 H211010 4.376 12.121 13.579 -0.5130 0.2598 -1.0006 13371TIP3 OH211011 7.449 9.456 3.773 -0.0863 0.1257 0.1297 13371TIP3 H111012 7.513 9.440 3.704 -0.5537 -0.8382 -0.0883 13371TIP3 H211013 7.384 9.514 3.732 -0.6176 -0.8289 -0.4024 13372TIP3 OH211014 5.147 8.718 15.117 0.0830 0.3959 -0.0125 13372TIP3 H111015 5.141 8.667 15.037 -0.6272 -0.3703 0.5151 13372TIP3 H211016 5.095 8.796 15.100 -1.8010 -0.7151 0.3904 13373TIP3 OH211017 8.710 10.838 13.359 -0.1575 -0.2410 -0.4590 13373TIP3 H111018 8.726 10.744 13.350 1.5621 -0.0564 0.2751 13373TIP3 H211019 8.795 10.878 13.339 -0.5708 1.0800 0.3589 13374TIP3 OH211020 11.786 8.465 12.042 0.1831 -0.0760 0.1100 13374TIP3 H111021 11.721 8.513 12.094 0.7190 -2.2627 3.0375 13374TIP3 H211022 11.736 8.395 12.000 0.3169 -0.4610 0.5958 13375TIP3 OH211023 9.712 3.192 12.316 0.1182 0.2477 -0.6259 13375TIP3 H111024 9.772 3.252 12.361 -1.1690 0.3101 1.0808 13375TIP3 H211025 9.721 3.215 12.223 1.7406 1.1269 -0.2919 13376TIP3 OH211026 11.106 2.040 12.527 -0.4816 -0.2491 0.4669 13376TIP3 H111027 11.131 1.991 12.605 0.4409 -0.5336 0.0046 13376TIP3 H211028 11.143 2.127 12.541 1.8270 -0.9829 -0.7142 13377TIP3 OH211029 9.929 1.493 4.908 0.1336 0.3499 -0.2046 13377TIP3 H111030 10.003 1.481 4.968 0.8032 1.3751 -0.7917 13377TIP3 H211031 9.951 1.439 4.832 0.9649 1.6679 -0.9458 13378TIP3 OH211032 5.138 10.273 0.165 0.6770 -0.5663 -0.1416 13378TIP3 H111033 5.061 10.246 0.215 -1.1529 -1.9808 -3.4175 13378TIP3 H211034 5.177 10.191 0.134 3.1010 0.1641 0.7250 13379TIP3 OH211035 11.982 5.637 0.644 -0.0072 0.2937 0.5372 13379TIP3 H111036 12.071 5.638 0.680 -0.2937 1.3002 1.2591 13379TIP3 H211037 11.986 5.576 0.570 1.5008 1.0519 -0.0214 13380TIP3 OH211038 1.626 7.566 2.910 0.0999 -0.4456 0.1920 13380TIP3 H111039 1.549 7.563 2.967 1.1945 -0.2690 1.7479 13380TIP3 H211040 1.650 7.659 2.907 1.6483 -0.7612 1.7232 13381TIP3 OH211041 8.000 9.970 10.702 0.0716 0.0295 -0.6325 13381TIP3 H111042 7.976 9.964 10.610 -0.6818 -0.2071 -0.4258 13381TIP3 H211043 8.095 9.957 10.703 -0.1706 -2.0298 -1.1797 13382TIP3 OH211044 3.374 10.018 10.038 0.7196 0.2399 0.9557 13382TIP3 H111045 3.286 10.021 10.077 -0.7445 -0.7240 -1.9697 13382TIP3 H211046 3.407 9.931 10.061 -0.4674 -0.6383 -0.5076 13383TIP3 OH211047 5.894 9.286 13.115 0.5076 -0.5041 0.1637 13383TIP3 H111048 5.922 9.196 13.128 -0.6073 -0.8424 0.3141 13383TIP3 H211049 5.801 9.280 13.093 -0.6803 0.7941 3.9635 13384TIP3 OH211050 6.380 6.965 12.335 0.5281 1.0733 -0.0080 13384TIP3 H111051 6.399 6.880 12.296 -0.9051 0.2773 0.9346 13384TIP3 H211052 6.435 7.027 12.286 0.7477 -0.2237 -1.4821 13385TIP3 OH211053 8.813 5.218 2.161 0.0289 -0.5147 0.2130 13385TIP3 H111054 8.730 5.229 2.207 1.1262 -0.0869 2.1781 13385TIP3 H211055 8.812 5.128 2.130 -0.8570 -0.7314 0.8566 13386TIP3 OH211056 6.625 0.009 1.639 -0.1467 0.0275 0.1532 13386TIP3 H111057 6.632 12.096 1.727 0.4475 0.0695 0.1262 13386TIP3 H211058 6.601 0.100 1.654 -1.2959 -0.2678 0.2295 13387TIP3 OH211059 9.048 0.500 8.973 0.0314 0.3583 0.6590 13387TIP3 H111060 8.958 0.510 8.942 -0.5137 0.6088 2.2002 13387TIP3 H211061 9.059 0.406 8.986 -0.1960 0.3710 0.9572 13388TIP3 OH211062 10.682 1.925 4.617 0.2550 -0.3551 0.0908 13388TIP3 H111063 10.620 1.858 4.587 0.3748 -0.2517 -0.4039 13388TIP3 H211064 10.718 1.962 4.536 -1.1186 1.5476 0.2572 13389TIP3 OH211065 4.634 4.342 10.639 0.3735 0.4454 0.3840 13389TIP3 H111066 4.638 4.272 10.575 -0.0707 0.4144 0.3876 13389TIP3 H211067 4.651 4.422 10.589 -4.2492 1.0264 -0.7562 13390TIP3 OH211068 3.228 3.445 10.154 0.4456 0.1603 0.3264 13390TIP3 H111069 3.246 3.469 10.063 -2.1782 0.5073 -0.1863 13390TIP3 H211070 3.140 3.407 10.152 0.8696 -1.1109 2.5346 13391TIP3 OH211071 10.954 9.724 4.314 0.5819 0.0175 -0.4637 13391TIP3 H111072 11.042 9.706 4.281 0.2719 -0.1025 -1.2378 13391TIP3 H211073 10.968 9.751 4.405 1.2509 -1.9684 0.0762 13392TIP3 OH211074 9.278 11.224 15.280 0.3154 -0.1072 0.0673 13392TIP3 H111075 9.196 11.197 15.237 0.0360 -0.4855 0.8183 13392TIP3 H211076 9.251 11.251 15.368 1.0525 -0.7237 0.4980 13393TIP3 OH211077 2.328 8.015 11.913 0.3382 -0.5585 -0.1284 13393TIP3 H111078 2.417 8.047 11.899 0.2129 -0.6680 -1.2762 13393TIP3 H211079 2.287 8.082 11.969 0.2221 1.1156 -2.0946 13394TIP3 OH211080 0.672 2.569 3.558 0.1941 0.2029 -0.5182 13394TIP3 H111081 0.655 2.558 3.464 -0.4864 0.3071 -0.4151 13394TIP3 H211082 0.602 2.627 3.588 -0.2714 -0.7355 0.2771 13395TIP3 OH211083 8.557 3.411 14.451 0.1902 -0.0536 0.3705 13395TIP3 H111084 8.561 3.317 14.432 2.9390 0.1497 -0.5482 13395TIP3 H211085 8.644 3.443 14.429 -0.2651 2.5104 1.9339 13396TIP3 OH211086 2.823 0.661 12.749 -0.0805 0.0336 -0.1035 13396TIP3 H111087 2.884 0.731 12.725 -1.4903 1.8973 1.4164 13396TIP3 H211088 2.757 0.663 12.680 -0.4274 0.6277 0.2371 13397TIP3 OH211089 8.744 3.115 3.371 -0.0124 0.2659 0.0469 13397TIP3 H111090 8.732 3.108 3.277 -1.4463 1.4941 0.1056 13397TIP3 H211091 8.682 3.054 3.409 0.6222 -0.2911 0.2162 13398TIP3 OH211092 5.016 4.047 15.102 -0.0741 -0.7089 -0.1133 13398TIP3 H111093 5.009 3.952 15.106 1.7569 -0.8413 2.1583 13398TIP3 H211094 4.948 4.079 15.162 -0.4793 -0.5645 -0.6354 13399TIP3 OH211095 3.456 6.332 1.234 0.1580 -0.5422 -0.1576 13399TIP3 H111096 3.420 6.333 1.145 0.0594 -1.0977 -0.1304 13399TIP3 H211097 3.397 6.387 1.285 0.1970 -0.2462 -0.4269 13400TIP3 OH211098 4.475 0.993 14.230 0.6268 -0.6876 0.3750 13400TIP3 H111099 4.528 0.925 14.270 0.1715 -1.0225 0.4208 13400TIP3 H211100 4.404 0.945 14.185 0.3751 -0.2551 0.3043 13401TIP3 OH211101 3.927 10.692 10.587 -0.7459 0.5163 0.1723 13401TIP3 H111102 3.893 10.757 10.525 -0.6761 1.1655 0.8003 13401TIP3 H211103 3.873 10.703 10.665 0.4441 1.0958 0.9403 13402TIP3 OH211104 1.823 4.951 11.392 0.0841 0.2562 0.1842 13402TIP3 H111105 1.889 4.998 11.341 -0.3252 0.0395 -0.5516 13402TIP3 H211106 1.742 5.002 11.380 -0.2717 -0.4108 -0.3026 13403TIP3 OH211107 8.069 3.479 11.066 0.3760 0.3777 -0.3406 13403TIP3 H111108 8.093 3.503 11.156 -0.5598 0.8271 -0.1987 13403TIP3 H211109 7.996 3.418 11.076 0.1471 0.5719 -0.7997 13404TIP3 OH211110 2.448 11.018 2.660 0.1729 0.1103 0.2800 13404TIP3 H111111 2.435 10.976 2.745 1.2879 0.3981 0.6047 13404TIP3 H211112 2.364 11.060 2.642 0.3263 1.2081 1.8929 13405TIP3 OH211113 4.310 8.188 11.059 0.0224 -0.5640 0.3494 13405TIP3 H111114 4.333 8.258 11.120 -0.2148 -0.9531 0.8884 13405TIP3 H211115 4.381 8.188 10.994 -0.5413 0.9090 -0.3062 13406TIP3 OH211116 4.539 1.937 12.455 0.1486 -0.2689 0.1254 13406TIP3 H111117 4.448 1.966 12.445 -0.0963 -0.7048 1.0126 13406TIP3 H211118 4.578 1.949 12.368 -0.1801 1.8669 0.2221 13407TIP3 OH211119 8.986 2.080 13.654 -0.0532 -0.2845 0.5271 13407TIP3 H111120 8.909 2.025 13.644 -1.3367 1.0372 2.5069 13407TIP3 H211121 9.060 2.020 13.651 -1.1649 -1.6692 -0.6615 13408TIP3 OH211122 3.787 4.511 11.520 -0.0700 0.0744 0.0780 13408TIP3 H111123 3.824 4.433 11.481 0.1894 -0.2977 1.0326 13408TIP3 H211124 3.698 4.486 11.545 0.2181 -0.1359 0.9536 13409TIP3 OH211125 2.279 2.274 4.764 0.1473 0.5518 -0.8143 13409TIP3 H111126 2.196 2.279 4.811 0.0228 -0.0407 -0.9688 13409TIP3 H211127 2.318 2.192 4.793 1.7957 1.8913 1.0671 13410TIP3 OH211128 1.126 2.865 1.729 -0.3233 -0.3595 0.4497 13410TIP3 H111129 1.068 2.841 1.657 1.3749 0.4919 -1.3004 13410TIP3 H211130 1.142 2.783 1.777 0.3692 -1.4790 -1.5936 13411TIP3 OH211131 10.991 10.323 0.094 0.1066 0.4040 -0.3756 13411TIP3 H111132 10.994 10.417 0.074 1.9410 0.5650 0.5318 13411TIP3 H211133 11.017 10.280 0.012 -0.1435 0.6957 -0.6137 13412TIP3 OH211134 9.816 1.909 10.785 -0.5762 -0.1027 -0.0236 13412TIP3 H111135 9.825 1.834 10.727 0.4187 0.4681 -0.6409 13412TIP3 H211136 9.862 1.980 10.740 -2.1371 1.0988 0.1749 13413TIP3 OH211137 5.772 6.014 3.341 -0.7013 0.5241 -0.3362 13413TIP3 H111138 5.861 6.040 3.319 -0.8249 1.3825 0.1308 13413TIP3 H211139 5.721 6.095 3.336 -1.9237 -0.2795 -2.7754 13414TIP3 OH211140 11.773 1.022 10.698 -0.0440 0.3862 0.1096 13414TIP3 H111141 11.714 0.947 10.684 -0.2921 0.5724 0.1528 13414TIP3 H211142 11.829 1.023 10.621 -1.2834 1.2932 -0.8108 13415TIP3 OH211143 9.965 1.147 13.018 0.4307 0.3719 0.0909 13415TIP3 H111144 10.007 1.141 12.932 0.2159 -0.9618 0.0571 13415TIP3 H211145 9.940 1.057 13.039 0.8538 0.6034 1.7490 13416TIP3 OH211146 8.191 8.427 10.702 0.4728 -0.6000 0.2176 13416TIP3 H111147 8.239 8.376 10.767 1.2764 0.4028 0.4346 13416TIP3 H211148 8.242 8.508 10.692 -2.1004 1.3479 1.7990 13417TIP3 OH211149 8.972 9.030 12.583 -0.7886 0.5822 0.5377 13417TIP3 H111150 8.904 9.029 12.650 -0.3388 -3.6488 1.2053 13417TIP3 H211151 9.054 9.022 12.632 -0.3171 -0.6868 -0.4042 13418TIP3 OH211152 8.480 8.680 11.274 0.1509 0.0257 -0.0314 13418TIP3 H111153 8.451 8.727 11.195 -1.2253 -0.1232 0.3617 13418TIP3 H211154 8.403 8.678 11.331 0.2939 -2.2311 0.1951 13419TIP3 OH211155 6.729 11.386 1.946 -0.1691 0.1654 -0.4775 13419TIP3 H111156 6.716 11.447 2.019 -2.1461 1.1084 -1.5351 13419TIP3 H211157 6.794 11.323 1.978 -2.3432 -0.6471 2.8470 13420TIP3 OH211158 0.082 8.063 9.603 -0.0443 -0.1324 0.1072 13420TIP3 H111159 0.007 8.005 9.603 0.9537 -1.6583 3.3170 13420TIP3 H211160 0.047 8.147 9.632 -0.5952 -0.7717 1.3737 13421TIP3 OH211161 10.647 8.447 1.490 -0.2226 0.2024 -1.0296 13421TIP3 H111162 10.626 8.423 1.580 -2.2527 1.0656 -1.2135 13421TIP3 H211163 10.735 8.485 1.494 -0.1657 -0.0490 0.5245 13422TIP3 OH211164 3.660 11.137 5.063 0.5825 0.3534 -0.2426 13422TIP3 H111165 3.655 11.194 4.987 1.4991 0.6876 -0.0671 13422TIP3 H211166 3.723 11.070 5.038 -0.8637 -0.9174 -0.6438 13423TIP3 OH211167 1.285 7.417 5.186 0.0411 -0.0786 0.2389 13423TIP3 H111168 1.195 7.388 5.172 0.2331 -0.2107 -0.8393 13423TIP3 H211169 1.310 7.459 5.104 1.3397 -1.0611 0.0809 13424TIP3 OH211170 9.563 11.241 3.035 -0.0481 0.2901 -0.4434 13424TIP3 H111171 9.468 11.237 3.044 0.0442 0.4483 0.7751 13424TIP3 H211172 9.596 11.169 3.089 0.5420 0.6200 -0.3537 13425TIP3 OH211173 5.608 5.277 12.835 0.4389 0.1037 0.9167 13425TIP3 H111174 5.620 5.197 12.886 1.4084 -0.7540 -0.5834 13425TIP3 H211175 5.697 5.307 12.816 0.1122 2.1848 2.3560 13426TIP3 OH211176 8.914 11.157 12.890 -0.2493 -0.3523 -0.4726 13426TIP3 H111177 8.972 11.156 12.814 0.2275 2.9800 -0.2729 13426TIP3 H211178 8.949 11.224 12.947 -1.7484 -1.3915 1.8293 13427TIP3 OH211179 9.293 10.700 5.574 0.6525 -0.6460 -0.6698 13427TIP3 H111180 9.282 10.606 5.586 -0.5727 -0.8723 -3.0159 13427TIP3 H211181 9.243 10.720 5.495 0.2027 2.1342 0.2137 13428TIP3 OH211182 4.352 10.903 12.988 0.1018 0.3781 0.3670 13428TIP3 H111183 4.346 10.896 13.084 -1.3006 0.3029 0.2970 13428TIP3 H211184 4.262 10.891 12.958 0.6494 -0.4207 -1.0274 13429TIP3 OH211185 4.030 7.436 13.148 0.2898 0.3133 -0.3555 13429TIP3 H111186 3.981 7.354 13.152 1.1828 -0.3088 -1.5026 13429TIP3 H211187 3.999 7.479 13.068 -0.2898 1.1859 0.3234 13430TIP3 OH211188 5.778 11.940 0.556 0.2030 -0.1469 0.0250 13430TIP3 H111189 5.871 11.959 0.557 0.4952 -1.4691 1.1202 13430TIP3 H211190 5.757 11.914 0.646 -1.5033 1.3291 0.1174 13431TIP3 OH211191 3.143 8.160 11.907 0.1984 0.3145 -0.0465 13431TIP3 H111192 3.135 8.222 11.834 -0.4144 0.3845 0.0808 13431TIP3 H211193 3.224 8.112 11.888 0.1925 0.5220 -0.6235 13432TIP3 OH211194 8.087 4.228 10.292 -0.2057 0.4721 -0.3091 13432TIP3 H111195 8.072 4.135 10.273 0.9048 0.2265 -0.0162 13432TIP3 H211196 8.138 4.228 10.373 1.0794 1.2870 -1.0982 13433TIP3 OH211197 9.220 3.332 15.063 -0.4150 -0.2508 0.6614 13433TIP3 H111198 9.135 3.373 15.081 -0.4753 -0.6951 1.4396 13433TIP3 H211199 9.259 3.318 15.149 -0.1899 -1.3827 0.3992 13434TIP3 OH211200 2.569 11.072 10.652 -0.4824 -0.3363 0.0384 13434TIP3 H111201 2.526 11.016 10.717 1.7124 -2.2138 0.0056 13434TIP3 H211202 2.552 11.029 10.568 1.5362 -1.3045 0.0525 13435TIP3 OH211203 4.070 11.560 15.384 0.4361 -0.1517 0.0790 13435TIP3 H111204 4.148 11.547 15.437 0.1503 -0.3530 0.4555 13435TIP3 H211205 4.095 11.529 15.297 0.5334 -0.9683 0.3842 13436TIP3 OH211206 9.130 2.965 12.925 -0.6280 -0.6077 0.2034 13436TIP3 H111207 9.095 2.879 12.950 0.5805 -1.5504 -1.1701 13436TIP3 H211208 9.223 2.961 12.947 -0.3903 0.0306 -0.6228 13437TIP3 OH211209 0.287 4.971 4.798 0.2163 -0.2670 0.1405 13437TIP3 H111210 0.245 4.891 4.767 2.1645 -1.3836 0.2837 13437TIP3 H211211 0.298 5.024 4.719 -0.4995 -0.4054 -0.0563 13438TIP3 OH211212 10.247 4.902 15.219 0.0615 -0.5659 0.0640 13438TIP3 H111213 10.195 4.898 15.300 0.0481 2.2055 0.2644 13438TIP3 H211214 10.181 4.905 15.149 0.0667 -1.6137 -0.0133 13439TIP3 OH211215 4.044 11.748 14.491 0.0742 -0.1053 0.1509 13439TIP3 H111216 4.117 11.771 14.434 -0.9727 -0.9840 -1.6445 13439TIP3 H211217 4.048 11.653 14.498 -0.4651 -0.0994 0.6468 13440TIP3 OH211218 7.159 8.745 12.095 0.3775 -0.4693 -0.5822 13440TIP3 H111219 7.099 8.736 12.021 0.1326 -0.8916 -0.3368 13440TIP3 H211220 7.202 8.659 12.102 1.4120 -0.0169 -1.0890 13441TIP3 OH211221 9.504 9.619 4.842 -0.1108 -0.9124 -0.0592 13441TIP3 H111222 9.455 9.545 4.878 -0.0612 -1.2908 -0.7563 13441TIP3 H211223 9.594 9.589 4.836 0.1248 -0.4007 0.7085 13442TIP3 OH211224 1.116 11.057 0.086 0.1870 0.2948 -0.1625 13442TIP3 H111225 1.049 11.124 0.079 0.7952 1.1403 1.6005 13442TIP3 H211226 1.073 10.976 0.058 -1.0293 1.1109 -0.7167 13443TIP3 OH211227 4.707 12.103 3.161 0.1589 0.4397 0.2397 13443TIP3 H111228 4.799 12.111 3.137 0.5862 0.9952 1.9651 13443TIP3 H211229 4.676 12.027 3.112 0.9319 1.4939 -2.0573 13444TIP3 OH211230 5.060 0.671 10.279 0.5110 -0.0511 0.4322 13444TIP3 H111231 5.089 0.672 10.370 1.5584 0.6650 0.1088 13444TIP3 H211232 5.139 0.655 10.228 -0.4149 -3.0294 -0.2788 13445TIP3 OH211233 8.270 9.602 12.005 0.0444 0.2189 -0.0975 13445TIP3 H111234 8.234 9.687 11.980 -0.8520 0.5181 2.0262 13445TIP3 H211235 8.229 9.540 11.944 -1.5389 0.9625 0.1803 13446TIP3 OH211236 2.408 4.157 11.586 -0.1178 -0.1553 -0.6829 13446TIP3 H111237 2.335 4.205 11.546 -0.1026 -0.0096 -0.5351 13446TIP3 H211238 2.410 4.187 11.677 -1.1345 -1.6046 -0.1348 13447TIP3 OH211239 7.358 2.131 4.568 -0.3850 -0.3339 -0.4208 13447TIP3 H111240 7.415 2.109 4.642 0.1931 0.7569 -0.5183 13447TIP3 H211241 7.392 2.215 4.536 -0.3975 -0.9410 -2.1383 13448TIP3 OH211242 4.999 3.901 3.527 0.5211 0.0977 -0.0506 13448TIP3 H111243 4.905 3.915 3.531 0.6426 1.9063 -1.7720 13448TIP3 H211244 5.036 3.989 3.515 2.3730 -0.6275 0.0323 13449TIP3 OH211245 5.439 4.040 6.088 -0.0320 0.3518 0.3992 13449TIP3 H111246 5.358 4.060 6.135 1.3756 2.8521 2.0219 13449TIP3 H211247 5.419 4.055 5.996 -1.4845 0.6481 0.7501 13450TIP3 OH211248 10.255 5.703 11.022 0.2210 -0.2748 -0.1403 13450TIP3 H111249 10.279 5.641 11.091 -2.5568 -0.2188 1.0257 13450TIP3 H211250 10.231 5.648 10.948 2.2378 -0.3651 -0.7833 13451TIP3 OH211251 3.335 5.581 15.103 0.0074 0.2321 -0.6315 13451TIP3 H111252 3.313 5.579 15.010 1.2217 -0.1452 -0.9225 13451TIP3 H211253 3.267 5.636 15.143 -0.8878 -0.1173 -1.6285 13452TIP3 OH211254 9.428 6.716 11.671 -0.3451 -0.2189 -0.5767 13452TIP3 H111255 9.358 6.651 11.683 -0.1292 -0.6391 -1.4985 13452TIP3 H211256 9.500 6.684 11.725 -0.6929 -0.0522 -0.0130 13453TIP3 OH211257 6.809 4.598 13.871 -0.0385 0.2884 -0.1386 13453TIP3 H111258 6.786 4.593 13.778 0.8224 0.8231 -0.3896 13453TIP3 H211259 6.904 4.608 13.872 -0.0692 0.5727 0.7900 13454TIP3 OH211260 11.769 7.836 15.017 0.2721 -0.1185 -0.1405 13454TIP3 H111261 11.763 7.836 15.112 0.5165 -0.4940 -0.1253 13454TIP3 H211262 11.747 7.926 14.992 -0.4125 -0.1753 0.2247 13455TIP3 OH211263 6.825 0.832 3.402 -0.5475 -0.1742 0.2682 13455TIP3 H111264 6.891 0.765 3.419 -0.4581 -0.3293 -0.6608 13455TIP3 H211265 6.782 0.804 3.322 -1.5272 0.1021 0.6890 13456TIP3 OH211266 10.451 0.784 10.493 -0.6945 0.1145 0.5640 13456TIP3 H111267 10.521 0.793 10.557 0.2903 -0.9503 -0.3180 13456TIP3 H211268 10.417 0.696 10.507 -0.7756 0.0400 -0.0572 13457TIP3 OH211269 1.139 2.057 1.955 -0.3703 -0.3391 -0.3697 13457TIP3 H111270 1.229 2.090 1.961 0.0636 -1.6980 1.6532 13457TIP3 H211271 1.089 2.112 2.016 -1.2109 1.1160 -2.2765 13458TIP3 OH211272 1.259 8.100 3.714 -0.1142 0.7549 -0.3526 13458TIP3 H111273 1.302 8.131 3.794 1.2854 1.7504 -1.4347 13458TIP3 H211274 1.182 8.157 3.706 -0.5845 0.2737 0.5624 13459TIP3 OH211275 11.138 0.570 1.226 0.2898 0.5189 -0.0066 13459TIP3 H111276 11.137 0.660 1.195 0.8975 0.4199 -0.3265 13459TIP3 H211277 11.070 0.567 1.294 -0.5075 0.9311 -0.7692 13460TIP3 OH211278 1.968 10.613 15.238 -0.3285 0.6834 -0.1162 13460TIP3 H111279 1.992 10.652 15.322 -1.5917 0.7307 0.2362 13460TIP3 H211280 1.928 10.529 15.260 -0.4045 0.5610 -0.6854 13461TIP3 OH211281 3.630 7.126 14.239 0.1356 -1.1429 -0.8954 13461TIP3 H111282 3.553 7.070 14.244 0.3257 -1.3519 -0.2472 13461TIP3 H211283 3.682 7.103 14.316 0.5637 -0.5901 -1.0121 13462TIP3 OH211284 3.585 4.014 2.631 0.1792 0.1033 0.1082 13462TIP3 H111285 3.623 4.102 2.636 -1.4804 0.8344 0.9609 13462TIP3 H211286 3.493 4.027 2.657 0.1386 -2.0351 1.2362 13463TIP3 OH211287 5.493 2.694 12.694 -0.1275 -0.3638 -0.0015 13463TIP3 H111288 5.433 2.623 12.713 1.2101 -1.5169 0.0874 13463TIP3 H211289 5.579 2.652 12.689 0.4211 0.8492 -2.3868 13464TIP3 OH211290 1.014 7.434 15.286 0.2510 -0.3096 -0.1790 13464TIP3 H111291 0.995 7.517 15.331 -0.5860 -0.0918 -0.9042 13464TIP3 H211292 1.106 7.441 15.261 0.0563 0.6323 -0.6893 13465TIP3 OH211293 5.380 8.140 12.550 0.2918 0.2716 0.0637 13465TIP3 H111294 5.315 8.211 12.548 0.3121 0.3190 0.9733 13465TIP3 H211295 5.397 8.122 12.457 -3.1786 -1.7451 -0.3298 13466TIP3 OH211296 2.296 2.603 1.674 0.4516 -0.5750 -0.5167 13466TIP3 H111297 2.231 2.640 1.614 0.9741 -1.0807 -1.4110 13466TIP3 H211298 2.313 2.673 1.736 -0.1043 -0.0397 -0.9517 13467TIP3 OH211299 6.023 8.121 14.252 -0.6946 -0.1671 -0.0038 13467TIP3 H111300 6.109 8.107 14.213 -0.9704 0.0159 -0.6958 13467TIP3 H211301 5.987 8.033 14.264 0.1387 -0.3290 1.5999 13468TIP3 OH211302 7.780 6.374 13.295 -0.5316 -0.2577 0.1414 13468TIP3 H111303 7.757 6.299 13.351 -0.5138 0.5257 1.2302 13468TIP3 H211304 7.865 6.402 13.327 0.4915 -1.0997 -1.7058 13469TIP3 OH211305 5.462 8.699 10.345 -0.9174 -1.0486 -0.1449 13469TIP3 H111306 5.470 8.681 10.439 -2.0811 -1.8839 -0.1882 13469TIP3 H211307 5.541 8.661 10.307 0.0270 0.1002 0.5794 13470TIP3 OH211308 9.745 11.574 1.032 0.0368 -0.6606 -0.2596 13470TIP3 H111309 9.657 11.608 1.019 -0.2620 -0.5663 1.7905 13470TIP3 H211310 9.801 11.637 0.986 -0.9355 -0.7872 -1.6868 13471TIP3 OH211311 1.856 6.340 14.181 0.0811 0.2110 0.3374 13471TIP3 H111312 1.862 6.278 14.253 0.2295 -0.2992 -0.1098 13471TIP3 H211313 1.818 6.418 14.220 2.1209 0.7138 1.4436 13472TIP3 OH211314 6.847 9.344 2.561 0.5688 0.2811 0.6565 13472TIP3 H111315 6.896 9.325 2.481 -0.4164 0.9773 -0.1321 13472TIP3 H211316 6.789 9.268 2.571 -0.6643 1.0546 -0.3768 13473TIP3 OH211317 0.215 5.680 3.248 -0.1796 0.5571 -0.4640 13473TIP3 H111318 0.264 5.749 3.205 -0.1700 0.2474 -0.9589 13473TIP3 H211319 0.174 5.722 3.323 -1.7664 1.5699 -1.8276 13474TIP3 OH211320 0.273 2.576 6.124 0.2431 0.0250 0.4833 13474TIP3 H111321 0.214 2.645 6.155 0.7975 -0.1599 2.0444 13474TIP3 H211322 0.279 2.515 6.198 0.5444 -1.1824 -0.5059 13475TIP3 OH211323 4.950 10.270 0.950 -1.0162 0.4028 0.0513 13475TIP3 H111324 4.942 10.322 1.030 0.1709 -0.7313 0.9538 13475TIP3 H211325 4.929 10.331 0.880 2.3871 2.7805 0.8638 13476TIP3 OH211326 3.221 6.103 14.202 -0.0382 -0.1071 0.1243 13476TIP3 H111327 3.236 6.050 14.280 0.6767 0.9558 0.7419 13476TIP3 H211328 3.238 6.045 14.129 0.5992 -0.7542 0.7784 13477TIP3 OH211329 3.078 11.735 12.449 -0.0378 -0.3093 -0.2440 13477TIP3 H111330 3.146 11.795 12.419 -0.7443 0.4927 -0.2893 13477TIP3 H211331 3.126 11.661 12.485 0.8512 -0.0606 -0.8742 13478TIP3 OH211332 10.270 3.052 14.022 -0.1965 0.6723 -0.4218 13478TIP3 H111333 10.232 3.064 14.109 -0.1253 1.2838 -0.4678 13478TIP3 H211334 10.284 3.141 13.990 -1.8067 0.4883 -1.7697 13479TIP3 OH211335 7.805 5.054 10.565 0.3727 -0.4085 0.4419 13479TIP3 H111336 7.883 4.999 10.563 1.7567 1.4640 -0.6950 13479TIP3 H211337 7.765 5.044 10.479 -0.5452 -1.1781 0.9376 13480TIP3 OH211338 0.150 4.112 15.453 0.2169 -0.3483 -0.3321 13480TIP3 H111339 0.111 4.026 15.436 0.5875 -0.3733 -1.1014 13480TIP3 H211340 0.126 4.132 0.083 0.3702 -1.3871 -0.0559 13481TIP3 OH211341 6.589 2.976 0.033 0.2160 0.0199 0.0589 13481TIP3 H111342 6.563 3.065 0.009 -0.0201 0.0585 0.4432 13481TIP3 H211343 6.615 2.935 15.412 -1.0423 -0.0100 -0.3420 13482TIP3 OH211344 7.824 4.452 11.393 -0.4467 0.2021 0.0941 13482TIP3 H111345 7.867 4.367 11.384 -2.0943 -0.4588 -2.6468 13482TIP3 H211346 7.825 4.469 11.488 1.0219 -2.2650 0.6069 13483TIP3 OH211347 0.350 9.930 14.404 0.0998 -1.3537 -0.0335 13483TIP3 H111348 0.341 9.844 14.445 1.0682 -1.2993 0.3456 13483TIP3 H211349 0.428 9.967 14.446 -1.1907 0.3729 0.9740 13484TIP3 OH211350 11.786 9.531 5.837 0.1885 0.2031 -0.0801 13484TIP3 H111351 11.801 9.611 5.888 -0.2355 0.5983 -0.5635 13484TIP3 H211352 11.872 9.487 5.835 -0.2246 -1.0105 2.8986 13485TIP3 OH211353 3.940 4.472 1.570 -0.0503 -0.3072 -0.2592 13485TIP3 H111354 4.007 4.508 1.512 -1.1015 -0.0210 -1.3378 13485TIP3 H211355 3.899 4.549 1.610 1.3407 -0.5044 1.7557 13486TIP3 OH211356 1.219 2.595 11.085 0.4383 -0.4320 -0.3244 13486TIP3 H111357 1.242 2.657 11.153 -0.3579 0.4936 -0.8663 13486TIP3 H211358 1.184 2.519 11.132 -0.9229 0.5375 0.2939 13487TIP3 OH211359 4.655 5.625 13.741 -0.3319 0.3532 0.1777 13487TIP3 H111360 4.675 5.534 13.717 1.7413 0.0887 2.5295 13487TIP3 H211361 4.682 5.676 13.665 -3.4723 -0.9822 -2.1010 13488TIP3 OH211362 0.088 7.619 0.145 0.0638 -0.3227 0.6800 13488TIP3 H111363 0.163 7.580 0.189 1.2900 0.1091 -0.9422 13488TIP3 H211364 0.015 7.561 0.167 1.1084 -1.4564 1.2897 13489TIP3 OH211365 9.887 8.271 11.190 0.0843 0.0139 0.0902 13489TIP3 H111366 9.814 8.222 11.228 0.5750 -0.4846 0.4146 13489TIP3 H211367 9.950 8.279 11.261 0.0725 1.0090 -0.0017 13490TIP3 OH211368 4.188 7.956 12.803 0.0679 0.2507 0.1482 13490TIP3 H111369 4.256 7.894 12.831 0.0234 0.0272 -0.2355 13490TIP3 H211370 4.230 8.042 12.808 0.4101 0.1041 -0.1757 13491TIP3 OH211371 3.806 8.535 12.853 0.0821 0.1763 0.0364 13491TIP3 H111372 3.788 8.520 12.945 -0.6607 1.0785 0.0538 13491TIP3 H211373 3.890 8.580 12.852 0.5950 -0.7557 0.1973 13492TIP3 OH211374 4.078 2.213 14.797 -0.3389 0.1117 0.4149 13492TIP3 H111375 4.077 2.269 14.719 -1.0506 -0.9397 -0.3585 13492TIP3 H211376 3.996 2.164 14.792 0.8169 -1.9421 0.3345 13493TIP3 OH211377 6.472 10.637 0.603 -0.0291 -0.1135 0.2953 13493TIP3 H111378 6.454 10.726 0.571 1.5490 0.0425 -0.2185 13493TIP3 H211379 6.493 10.586 0.525 2.7709 0.0100 0.8696 13494TIP3 OH211380 2.881 8.958 4.845 -0.1496 0.1994 -0.2906 13494TIP3 H111381 2.816 9.026 4.863 0.6842 0.4028 2.3469 13494TIP3 H211382 2.923 8.941 4.930 2.8182 -0.3578 -1.7176 13495TIP3 OH211383 12.115 5.813 14.897 0.5219 -0.2966 0.1106 13495TIP3 H111384 0.015 5.906 14.902 0.1234 -0.1980 0.1545 13495TIP3 H211385 0.024 5.785 14.812 -0.8955 0.3118 -0.6646 13496TIP3 OH211386 2.779 1.299 0.495 0.5810 0.2563 -0.0687 13496TIP3 H111387 2.818 1.274 0.411 0.4724 -2.7261 0.6464 13496TIP3 H211388 2.686 1.308 0.476 0.7160 0.8565 -0.4883 13497TIP3 OH211389 0.317 1.463 10.095 0.0141 0.6862 -0.5660 13497TIP3 H111390 0.378 1.402 10.054 1.8191 0.5471 2.1072 13497TIP3 H211391 0.275 1.508 10.021 1.9951 -0.4854 -2.5353 13498TIP3 OH211392 8.288 8.929 1.723 0.1718 -0.1943 -0.3781 13498TIP3 H111393 8.214 8.987 1.708 0.5671 0.1426 -1.0946 13498TIP3 H211394 8.251 8.852 1.766 -0.0538 1.4545 2.6277 13499TIP3 OH211395 8.024 2.351 5.062 -0.3197 -0.9437 -0.2951 13499TIP3 H111396 8.111 2.315 5.048 -0.5859 -1.5471 -0.4016 13499TIP3 H211397 8.039 2.431 5.112 0.2146 -1.5590 0.5453 13500TIP3 OH211398 1.623 2.701 11.111 0.3871 -0.5644 0.2562 13500TIP3 H111399 1.645 2.703 11.205 0.5496 -0.4970 0.2156 13500TIP3 H211400 1.547 2.642 11.106 1.3308 -1.8301 0.2330 13501TIP3 OH211401 1.234 10.901 2.472 0.3343 -0.5965 0.4647 13501TIP3 H111402 1.142 10.928 2.462 1.0734 1.9722 -0.1411 13501TIP3 H211403 1.267 10.897 2.382 0.6257 -2.4421 0.6156 13502TIP3 OH211404 8.664 4.801 1.458 0.4620 -0.5038 -0.6499 13502TIP3 H111405 8.739 4.746 1.439 0.7612 -0.7684 1.1236 13502TIP3 H211406 8.698 4.868 1.519 -1.4989 -3.2986 4.0650 13503TIP3 OH211407 4.220 0.173 2.618 -0.0109 0.1947 -0.4627 13503TIP3 H111408 4.189 0.083 2.631 3.0774 -0.6910 1.8103 13503TIP3 H211409 4.165 0.226 2.676 -0.2333 -0.6196 0.0891 13504TIP3 OH211410 3.836 0.544 4.552 -0.1338 0.2073 -0.4043 13504TIP3 H111411 3.921 0.505 4.533 -0.5569 -0.3948 -1.1343 13504TIP3 H211412 3.789 0.539 4.469 0.0829 3.0935 -0.8143 13505TIP3 OH211413 10.280 7.162 14.539 -0.2021 0.1157 -0.4483 13505TIP3 H111414 10.330 7.201 14.611 -0.4020 -0.5318 0.0597 13505TIP3 H211415 10.295 7.068 14.549 -1.7689 -0.1124 -0.0960 13506TIP3 OH211416 3.478 10.817 10.810 -0.0214 -0.3880 -0.9422 13506TIP3 H111417 3.463 10.784 10.899 -0.0056 -1.0111 -1.1685 13506TIP3 H211418 3.397 10.799 10.763 -0.6358 1.3900 -0.6432 13507TIP3 OH211419 7.394 0.109 3.710 0.0821 -0.1764 0.3550 13507TIP3 H111420 7.459 0.039 3.711 1.0546 0.5847 -2.0363 13507TIP3 H211421 7.366 0.115 3.619 0.0602 2.5365 0.4388 13508TIP3 OH211422 10.839 6.965 3.063 -0.0818 -0.6622 0.2468 13508TIP3 H111423 10.813 7.043 3.014 -0.0358 0.5991 2.1390 13508TIP3 H211424 10.771 6.955 3.130 0.0543 -2.1171 0.2021 13509TIP3 OH211425 1.646 1.012 13.080 -0.6403 0.3094 -0.1601 13509TIP3 H111426 1.664 1.005 12.986 2.1012 0.7060 0.2425 13509TIP3 H211427 1.551 1.011 13.086 -0.9148 0.3661 -2.9415 13510TIP3 OH211428 6.260 6.511 0.669 -0.1968 0.1695 -0.3432 13510TIP3 H111429 6.269 6.552 0.756 0.0583 -0.6086 0.0042 13510TIP3 H211430 6.173 6.472 0.670 0.0399 -0.3592 -0.2075 13511TIP3 OH211431 0.809 5.920 1.049 0.2219 0.5997 0.0910 13511TIP3 H111432 0.804 6.015 1.049 -0.5232 0.5832 -1.2348 13511TIP3 H211433 0.866 5.899 1.123 0.2763 2.0597 0.4912 13512TIP3 OH211434 1.867 1.026 14.352 0.0936 -0.4504 0.7300 13512TIP3 H111435 1.928 1.013 14.280 0.8775 -0.2626 1.3365 13512TIP3 H211436 1.853 1.121 14.355 -1.0945 -0.5835 -0.0849 13513TIP3 OH211437 0.190 11.954 9.897 0.1495 -0.2295 0.1032 13513TIP3 H111438 0.131 11.881 9.880 0.3007 -0.2552 -0.3276 13513TIP3 H211439 0.277 11.913 9.904 0.1055 -0.2113 0.8806 13514TIP3 OH211440 7.663 7.853 11.868 0.1867 0.0794 0.7061 13514TIP3 H111441 7.630 7.765 11.849 2.2868 -0.7943 0.8569 13514TIP3 H211442 7.661 7.898 11.784 1.5167 -0.9898 0.0669 13515TIP3 OH211443 8.327 4.090 0.233 -0.4626 0.1797 -0.3276 13515TIP3 H111444 8.235 4.118 0.228 -0.2858 0.8656 0.0688 13515TIP3 H211445 8.370 4.137 0.161 -0.7784 -1.7197 -1.8529 13516TIP3 OH211446 9.413 10.777 5.106 -0.0571 -0.2500 0.4820 13516TIP3 H111447 9.476 10.826 5.159 3.2816 -3.0266 -0.5469 13516TIP3 H211448 9.396 10.697 5.157 2.0016 -2.2433 -1.7271 13517TIP3 OH211449 1.725 5.661 14.876 0.3836 -0.1797 0.0142 13517TIP3 H111450 1.725 5.756 14.868 0.5559 -0.2017 -0.2632 13517TIP3 H211451 1.747 5.630 14.789 -0.7402 -0.5039 -0.1748 13518TIP3 OH211452 9.190 11.394 11.665 -0.5194 -0.0577 -0.1048 13518TIP3 H111453 9.214 11.448 11.740 -0.7632 -0.8349 0.5485 13518TIP3 H211454 9.200 11.452 11.589 1.7369 0.1651 0.2879 13519TIP3 OH211455 0.594 8.921 12.894 0.5767 0.2219 -0.0650 13519TIP3 H111456 0.668 8.909 12.954 -0.0604 2.3690 1.2881 13519TIP3 H211457 0.582 8.835 12.853 2.6285 -0.6725 1.0425 13520TIP3 OH211458 7.616 3.712 1.368 -0.2023 0.4741 0.8108 13520TIP3 H111459 7.685 3.775 1.348 -0.2371 0.6231 1.1446 13520TIP3 H211460 7.547 3.730 1.305 -0.5236 1.2744 1.3690 13521TIP3 OH211461 5.667 3.703 3.918 0.3720 0.2922 -0.2106 13521TIP3 H111462 5.695 3.612 3.919 -1.5217 -0.3480 0.7362 13521TIP3 H211463 5.618 3.714 3.999 1.1507 2.3833 0.0506 13522TIP3 OH211464 2.676 7.256 0.688 -0.4924 -0.3699 -0.0989 13522TIP3 H111465 2.669 7.350 0.669 0.9161 -0.7775 -3.1484 13522TIP3 H211466 2.586 7.225 0.684 -0.8350 0.6167 -0.5680 13523TIP3 OH211467 1.148 1.052 13.299 0.6848 0.1357 0.4846 13523TIP3 H111468 1.157 1.076 13.391 -0.5719 -0.6412 0.8270 13523TIP3 H211469 1.081 1.112 13.265 -0.0047 -0.6241 0.4878 13524TIP3 OH211470 6.078 0.944 3.463 -0.3243 0.1758 -0.1553 13524TIP3 H111471 6.152 1.004 3.468 1.4547 -1.9004 -0.1481 13524TIP3 H211472 6.050 0.948 3.372 -0.3916 1.1620 -0.1009 13525TIP3 OH211473 1.242 3.300 12.917 0.2512 0.0774 -0.0947 13525TIP3 H111474 1.155 3.331 12.942 0.8784 -0.0988 2.6051 13525TIP3 H211475 1.278 3.370 12.863 -0.4496 1.5132 1.2385 13526TIP3 OH211476 11.099 9.049 13.872 0.1024 0.0424 0.4445 13526TIP3 H111477 11.044 9.109 13.822 -0.5424 0.1971 1.3178 13526TIP3 H211478 11.050 8.967 13.873 0.5285 -0.2227 0.0802 13527TIP3 OH211479 0.178 3.529 4.978 0.4765 0.6514 -0.6383 13527TIP3 H111480 0.263 3.485 4.976 0.6786 0.8147 1.5423 13527TIP3 H211481 0.117 3.463 5.011 0.2451 1.1898 0.0501 13528TIP3 OH211482 3.205 6.691 13.377 -0.3234 -0.4548 -0.0305 13528TIP3 H111483 3.133 6.729 13.428 0.5256 -1.8437 2.3523 13528TIP3 H211484 3.284 6.723 13.421 0.5123 -0.2582 -1.6162 13529TIP3 OH211485 11.671 5.098 13.929 -0.0244 -0.1157 0.1679 13529TIP3 H111486 11.717 5.075 13.849 0.7883 -0.3542 0.6896 13529TIP3 H211487 11.740 5.115 13.993 -0.6104 -1.6329 1.2937 13530TIP3 OH211488 9.928 4.365 3.669 0.2109 0.0427 0.1183 13530TIP3 H111489 9.929 4.363 3.573 -0.8594 -0.0630 0.1056 13530TIP3 H211490 9.914 4.274 3.695 -1.4237 0.3376 0.3334 13531TIP3 OH211491 2.003 2.047 0.225 0.3382 0.6151 0.7656 13531TIP3 H111492 1.951 1.978 0.266 0.6487 0.7029 1.3142 13531TIP3 H211493 2.058 2.081 0.295 0.4487 1.1774 0.4160 13532TIP3 OH211494 3.139 3.836 14.749 -0.1137 -0.4372 -0.3469 13532TIP3 H111495 3.101 3.754 14.716 -1.4654 -0.5298 1.2908 13532TIP3 H211496 3.164 3.884 14.670 -0.4973 -1.8665 -1.3890 13533TIP3 OH211497 7.192 0.954 10.084 0.1481 -0.0827 0.4896 13533TIP3 H111498 7.200 0.955 10.179 -1.6038 2.2472 0.6818 13533TIP3 H211499 7.100 0.935 10.068 0.6464 -1.5892 -0.8154 13534TIP3 OH211500 0.720 7.392 0.796 0.0258 -0.4150 0.2609 13534TIP3 H111501 0.718 7.311 0.746 -0.2408 -0.0887 -0.2584 13534TIP3 H211502 0.741 7.364 0.885 -0.4829 -1.0995 0.1772 13535TIP3 OH211503 3.641 5.466 2.045 -0.5561 -0.1893 0.3425 13535TIP3 H111504 3.600 5.473 1.958 0.0782 -0.7285 -0.0062 13535TIP3 H211505 3.715 5.407 2.032 1.4868 2.1399 0.5440 13536TIP3 OH211506 0.175 2.598 0.751 -0.6921 -0.0773 0.2711 13536TIP3 H111507 0.231 2.577 0.826 -0.4117 0.3170 0.1729 13536TIP3 H211508 0.230 2.583 0.675 -0.8721 -0.1554 0.1571 13537TIP3 OH211509 3.391 3.941 14.523 -0.2081 -0.9878 0.4330 13537TIP3 H111510 3.369 4.031 14.499 2.0489 -1.3231 -3.9372 13537TIP3 H211511 3.469 3.948 14.578 0.2992 -0.2483 -0.3670 13538TIP3 OH211512 0.020 10.358 13.594 -0.2365 0.5330 -0.2725 13538TIP3 H111513 0.007 10.440 13.547 1.3897 0.8598 -0.2111 13538TIP3 H211514 0.115 10.349 13.601 -0.4082 -0.4081 1.3809 13539TIP3 OH211515 10.525 7.276 0.560 -0.0908 -0.7962 -0.0691 13539TIP3 H111516 10.544 7.182 0.568 0.0262 -0.6168 3.1572 13539TIP3 H211517 10.448 7.289 0.615 0.8277 1.1931 0.8511 13540TIP3 OH211518 8.009 8.950 4.424 -0.1633 -0.2925 0.1514 13540TIP3 H111519 7.932 8.929 4.475 0.7423 -0.6251 1.4179 13540TIP3 H211520 7.980 9.018 4.362 -1.1058 0.6801 1.6203 13541TIP3 OH211521 1.999 7.702 14.438 0.0679 -0.0056 -0.0264 13541TIP3 H111522 1.997 7.645 14.514 2.6889 1.3956 1.2452 13541TIP3 H211523 2.044 7.651 14.370 0.8186 -0.1066 0.5291 13542TIP3 OH211524 11.980 8.830 11.237 -0.3730 -0.0504 0.2138 13542TIP3 H111525 12.037 8.905 11.219 1.2137 -1.2233 0.1343 13542TIP3 H211526 12.036 8.767 11.283 -1.7955 -0.9920 0.7493 13543TIP3 OH211527 1.905 4.941 12.615 -0.1013 0.0754 0.1419 13543TIP3 H111528 1.927 5.006 12.682 -1.0345 0.3599 0.1875 13543TIP3 H211529 1.959 4.966 12.540 1.6274 -0.7820 1.0410 13544TIP3 OH211530 6.644 0.430 4.618 -0.2713 0.8099 -0.0025 13544TIP3 H111531 6.666 0.497 4.682 -0.2933 1.2251 -0.4289 13544TIP3 H211532 6.695 0.453 4.540 -0.2896 0.3419 -0.1600 13545TIP3 OH211533 2.919 10.113 14.146 -0.2655 0.5096 -0.1181 13545TIP3 H111534 2.837 10.158 14.129 -1.0142 -0.5661 0.5368 13545TIP3 H211535 2.953 10.091 14.059 -1.0257 0.3505 -0.3775 13546TIP3 OH211536 5.937 1.471 13.424 0.3831 -0.1962 -0.3016 13546TIP3 H111537 6.001 1.479 13.495 1.6761 -1.0301 -1.3089 13546TIP3 H211538 5.864 1.423 13.462 -0.1442 1.6548 1.1666 13547TIP3 OH211539 4.216 7.130 4.924 0.1132 -0.6745 -0.6483 13547TIP3 H111540 4.310 7.133 4.907 0.1527 -0.3920 -0.4059 13547TIP3 H211541 4.188 7.043 4.897 0.3317 -0.5456 -1.3016 13548TIP3 OH211542 3.102 10.968 12.273 -0.0943 -0.2041 0.2094 13548TIP3 H111543 3.070 10.920 12.197 -0.0181 -0.0610 0.0872 13548TIP3 H211544 3.032 10.960 12.338 -0.7301 0.7839 -0.3370 13549TIP3 OH211545 8.055 0.484 13.100 -0.4023 0.2878 0.2087 13549TIP3 H111546 8.091 0.462 13.186 0.5045 1.4598 0.1551 13549TIP3 H211547 8.129 0.478 13.040 -1.2317 -1.4604 -0.6951 13550TIP3 OH211548 6.462 7.753 10.812 0.0083 -0.2452 0.0352 13550TIP3 H111549 6.557 7.760 10.802 -0.1114 1.2209 -0.3342 13550TIP3 H211550 6.433 7.708 10.733 0.4263 -1.0452 0.3303 13551TIP3 OH211551 2.564 7.658 6.259 -0.5351 -0.3992 0.0053 13551TIP3 H111552 2.475 7.655 6.224 -0.9624 0.2742 0.9961 13551TIP3 H211553 2.554 7.642 6.353 0.2712 0.7294 0.3082 13552TIP3 OH211554 4.747 1.173 10.576 -0.2724 -0.2646 0.2373 13552TIP3 H111555 4.751 1.247 10.515 -0.2842 -1.1006 -0.7990 13552TIP3 H211556 4.714 1.212 10.657 -0.5447 0.8245 -0.3656 13553TIP3 OH211557 10.534 0.704 2.147 0.3476 -0.6928 0.0742 13553TIP3 H111558 10.584 0.693 2.066 0.5627 -0.6932 0.2079 13553TIP3 H211559 10.587 0.661 2.214 0.3472 -0.3712 0.2824 13554TIP3 OH211560 8.738 10.671 14.643 -0.7502 0.0946 -0.5630 13554TIP3 H111561 8.695 10.633 14.567 1.6077 -0.0533 -1.9287 13554TIP3 H211562 8.791 10.600 14.679 0.4372 0.9363 -0.5921 13555TIP3 OH211563 6.332 2.853 12.214 0.3089 -0.1342 -0.0236 13555TIP3 H111564 6.374 2.849 12.128 -1.5793 -0.4550 -0.9803 13555TIP3 H211565 6.278 2.933 12.212 0.9776 0.3889 1.2447 13556TIP3 OH211566 9.885 6.158 14.840 -0.1305 -0.0416 -0.4013 13556TIP3 H111567 9.928 6.075 14.816 0.6033 0.5877 -1.3611 13556TIP3 H211568 9.863 6.198 14.756 0.0411 0.9916 0.0334 13557TIP3 OH211569 1.460 2.619 13.161 0.2947 -0.3889 -0.1335 13557TIP3 H111570 1.422 2.680 13.225 0.9261 0.3879 -0.4765 13557TIP3 H211571 1.462 2.668 13.079 0.7360 -0.8986 -0.4388 13558TIP3 OH211572 11.993 12.095 13.595 -0.5665 -0.6130 0.0657 13558TIP3 H111573 11.928 0.038 13.619 0.7264 0.1424 1.6559 13558TIP3 H211574 12.015 12.115 13.504 0.9062 2.1861 0.9269 13559TIP3 OH211575 2.831 8.022 5.134 0.0198 -0.1384 0.0435 13559TIP3 H111576 2.791 8.058 5.055 0.2128 -1.9299 -0.9264 13559TIP3 H211577 2.784 7.940 5.150 0.9367 -0.5180 0.9477 13560TIP3 OH211578 5.302 5.137 13.621 -0.2717 0.4159 0.1620 13560TIP3 H111579 5.261 5.065 13.573 2.4936 0.1302 -2.0200 13560TIP3 H211580 5.251 5.215 13.596 -0.6153 -0.1527 -0.9552 13561TIP3 OH211581 11.717 10.327 3.741 -0.0440 0.1877 -0.0478 13561TIP3 H111582 11.800 10.338 3.788 0.3619 1.1615 -0.9388 13561TIP3 H211583 11.655 10.384 3.788 -0.0665 -0.1011 0.2750 13562TIP3 OH211584 11.014 10.859 12.372 0.7974 0.1387 -0.0728 13562TIP3 H111585 11.085 10.875 12.434 0.4752 0.6215 0.1796 13562TIP3 H211586 10.958 10.794 12.415 0.5916 0.4500 0.1303 13563TIP3 OH211587 3.910 1.236 9.939 -0.1132 -0.1022 -0.4574 13563TIP3 H111588 3.854 1.206 10.011 0.4605 -0.4087 -0.1372 13563TIP3 H211589 3.929 1.157 9.888 -0.7394 0.1569 -1.1082 13564TIP3 OH211590 0.143 4.019 2.212 -0.5645 -0.3683 0.0615 13564TIP3 H111591 0.188 4.011 2.296 -0.0843 -0.5844 -0.2097 13564TIP3 H211592 0.066 4.072 2.231 0.5588 1.2860 0.2731 13565TIP3 OH211593 1.608 6.355 11.165 0.0883 0.0298 -0.1370 13565TIP3 H111594 1.691 6.306 11.168 -0.2948 -0.5868 0.9611 13565TIP3 H211595 1.545 6.292 11.130 0.1601 0.6336 -1.3812 13566TIP3 OH211596 7.710 2.425 2.721 -0.4392 0.1672 0.5204 13566TIP3 H111597 7.753 2.506 2.747 -0.8244 0.4150 0.3860 13566TIP3 H211598 7.657 2.400 2.797 -2.4397 1.4770 -0.3668 13567TIP3 OH211599 4.971 1.910 0.577 -0.2379 -0.2342 0.2401 13567TIP3 H111600 4.912 1.870 0.513 -0.6245 2.1363 -0.9806 13567TIP3 H211601 4.923 1.905 0.660 -0.6725 -1.3588 -0.0550 13568TIP3 OH211602 8.893 11.411 10.499 -0.0774 0.1118 0.3068 13568TIP3 H111603 8.883 11.431 10.406 0.9456 -1.8920 -0.2864 13568TIP3 H211604 8.895 11.315 10.503 -1.9446 0.0564 2.6102 13569TIP3 OH211605 8.904 11.189 10.023 0.2760 -0.0563 0.2680 13569TIP3 H111606 8.869 11.126 9.961 0.9491 -0.9091 0.7279 13569TIP3 H211607 8.914 11.270 9.973 -1.5311 -0.0071 -0.0795 13570TIP3 OH211608 0.110 4.511 5.583 -0.4583 0.0413 0.1492 13570TIP3 H111609 0.048 4.499 5.511 0.4407 1.1146 -0.8452 13570TIP3 H211610 0.075 4.587 5.631 0.1578 0.7804 -0.5351 13571TIP3 OH211611 11.356 9.600 3.391 -0.1239 -0.5730 0.7388 13571TIP3 H111612 11.292 9.671 3.400 0.1190 -0.2680 0.1261 13571TIP3 H211613 11.365 9.565 3.480 -0.6937 -0.2283 0.9393 13572TIP3 OH211614 5.278 5.273 14.036 -0.2148 0.0230 -0.2070 13572TIP3 H111615 5.287 5.364 14.008 0.0939 0.5924 1.5772 13572TIP3 H211616 5.269 5.279 14.131 -1.1724 -1.7570 -0.1474 13573TIP3 OH211617 1.603 8.770 1.127 -0.1350 -0.4792 -0.4888 13573TIP3 H111618 1.668 8.794 1.193 -2.5371 1.6293 1.2949 13573TIP3 H211619 1.614 8.834 1.057 2.3257 -2.6381 -2.2738 13574TIP3 OH211620 1.921 5.818 10.840 -0.3425 -0.1348 -0.0561 13574TIP3 H111621 1.950 5.908 10.825 -0.8171 -0.2293 -1.7992 13574TIP3 H211622 2.000 5.766 10.830 -0.2614 -0.0001 -0.1217 13575TIP3 OH211623 11.974 12.087 12.613 0.1794 -0.4284 0.2790 13575TIP3 H111624 11.921 0.038 12.586 -0.6169 -0.8564 0.6332 13575TIP3 H211625 12.038 0.001 12.674 -0.7723 -0.1663 1.1342 13576TIP3 OH211626 2.857 9.393 4.987 0.4624 0.7579 -0.1580 13576TIP3 H111627 2.786 9.436 4.939 0.0212 1.9835 1.4912 13576TIP3 H211628 2.832 9.301 4.990 -0.5349 1.0074 -0.4885 13577TIP3 OH211629 10.519 3.838 3.352 -0.1941 0.0100 -0.0262 13577TIP3 H111630 10.582 3.782 3.306 0.7435 1.1093 -0.0994 13577TIP3 H211631 10.464 3.875 3.283 1.4325 1.9347 -0.3663 13578TIP3 OH211632 0.730 7.858 2.890 0.5427 -0.8269 -0.1015 13578TIP3 H111633 0.815 7.820 2.913 1.0237 -0.2282 -0.8481 13578TIP3 H211634 0.750 7.929 2.829 -0.4710 -0.4577 -0.0396 13579TIP3 OH211635 3.442 5.647 11.431 -0.5520 -0.1128 -0.5124 13579TIP3 H111636 3.441 5.726 11.486 -0.3276 0.6385 -1.5710 13579TIP3 H211637 3.484 5.581 11.487 -0.9048 0.4572 0.4562 13580TIP3 OH211638 1.581 4.629 3.769 0.3247 0.1560 0.1718 13580TIP3 H111639 1.659 4.576 3.786 0.3846 0.3062 0.3758 13580TIP3 H211640 1.612 4.700 3.712 -0.1656 -1.1454 -1.8245 13581TIP3 OH211641 1.421 2.061 11.368 -0.2611 0.0292 0.1074 13581TIP3 H111642 1.331 2.044 11.342 -0.1107 1.0016 -1.1562 13581TIP3 H211643 1.462 1.975 11.369 -1.1646 -0.4083 0.5767 13582TIP3 OH211644 11.188 0.595 0.929 -0.0896 0.1798 -0.8153 13582TIP3 H111645 11.173 0.662 0.995 -0.2986 -1.2502 0.6502 13582TIP3 H211646 11.156 0.514 0.969 2.1722 -1.2105 -1.6218 13583TIP3 OH211647 9.486 3.162 2.431 -0.2848 -0.4990 -0.1176 13583TIP3 H111648 9.550 3.174 2.360 0.5092 -0.9149 0.5072 13583TIP3 H211649 9.501 3.072 2.461 -1.4820 -0.7640 -0.2486 13584TIP3 OH211650 11.957 7.934 14.252 -0.2805 -0.5157 0.6490 13584TIP3 H111651 11.916 8.017 14.229 -2.1040 -1.7059 -0.7602 13584TIP3 H211652 11.946 7.927 14.347 1.7475 1.7002 1.1484 13585TIP3 OH211653 1.370 8.934 3.620 0.3457 -0.1720 0.0304 13585TIP3 H111654 1.292 8.935 3.675 0.1394 2.1885 -0.1883 13585TIP3 H211655 1.340 8.894 3.538 -0.2658 -0.5794 0.4452 13586TIP3 OH211656 8.147 0.182 4.581 0.2181 -0.0221 0.0117 13586TIP3 H111657 8.063 0.202 4.621 0.1663 -1.8790 0.9348 13586TIP3 H211658 8.126 0.124 4.508 0.4317 2.3294 -2.0599 13587TIP3 OH211659 11.886 7.788 13.221 -0.5149 -0.4890 0.4082 13587TIP3 H111660 11.862 7.716 13.164 -0.7709 -0.8735 0.9861 13587TIP3 H211661 11.889 7.865 13.164 -1.0545 -0.8103 -0.0567 13588TIP3 OH211662 4.957 11.300 10.117 0.4874 0.6423 0.5569 13588TIP3 H111663 4.890 11.250 10.072 0.7084 -0.5293 1.4978 13588TIP3 H211664 4.965 11.380 10.065 0.4446 -0.4639 -1.2609 13589TIP3 OH211665 3.018 8.257 4.697 0.0658 0.0640 0.4233 13589TIP3 H111666 3.082 8.288 4.634 -1.1402 -2.4650 -2.2827 13589TIP3 H211667 2.952 8.326 4.701 0.7102 0.7383 -0.2315 13590TIP3 OH211668 2.092 7.413 5.057 0.5989 0.0526 -0.0196 13590TIP3 H111669 2.063 7.384 4.970 5.1848 -2.2360 -1.0669 13590TIP3 H211670 2.071 7.340 5.115 0.8705 0.0300 0.0482 13591TIP3 OH211671 6.659 9.337 13.248 0.3359 0.1751 -0.5982 13591TIP3 H111672 6.614 9.253 13.251 -2.9916 1.7993 0.6220 13591TIP3 H211673 6.711 9.340 13.328 -2.4251 0.5667 1.3333 13592TIP3 OH211674 1.335 9.739 11.319 -0.1326 0.4436 -0.3868 13592TIP3 H111675 1.291 9.798 11.381 1.4574 0.1993 1.0493 13592TIP3 H211676 1.264 9.685 11.284 -1.6482 3.0704 -1.6879 13593TIP3 OH211677 4.913 5.115 14.805 -0.1173 -0.2311 -0.3793 13593TIP3 H111678 4.843 5.180 14.802 0.7972 0.8186 0.1720 13593TIP3 H211679 4.901 5.063 14.726 -1.5400 -0.1071 -0.2672 13594TIP3 OH211680 7.301 1.483 3.829 -0.2175 -0.1935 -0.1909 13594TIP3 H111681 7.207 1.465 3.822 -0.3790 0.4807 0.1928 13594TIP3 H211682 7.325 1.454 3.917 -0.4622 1.3404 0.4030 13595TIP3 OH211683 9.787 11.204 5.621 -0.0351 -0.0185 0.4799 13595TIP3 H111684 9.841 11.144 5.570 0.2671 0.2358 0.5037 13595TIP3 H211685 9.849 11.264 5.663 -0.2875 -0.1886 1.1006 13596TIP3 OH211686 2.221 6.913 10.731 0.4529 -0.5481 -0.0229 13596TIP3 H111687 2.149 6.853 10.750 1.5246 -1.7778 0.3719 13596TIP3 H211688 2.242 6.954 10.815 0.3659 -0.3611 -0.0917 13597TIP3 OH211689 0.553 8.876 11.195 0.3293 -0.3617 -0.3468 13597TIP3 H111690 0.554 8.813 11.268 0.0027 2.9071 2.7679 13597TIP3 H211691 0.460 8.889 11.176 0.2208 1.1763 1.0391 13598TIP3 OH211692 4.762 2.551 0.337 -0.3369 0.0147 -0.2740 13598TIP3 H111693 4.721 2.584 0.417 -1.3278 0.2825 -0.8794 13598TIP3 H211694 4.694 2.499 0.294 0.7480 -1.6899 -0.0514 13599TIP3 OH211695 5.626 10.737 3.076 0.4311 0.2621 0.2086 13599TIP3 H111696 5.620 10.787 2.995 -0.3750 3.6796 2.1941 13599TIP3 H211697 5.720 10.728 3.092 0.5854 0.4342 -0.5758 13600TIP3 OH211698 1.166 0.164 11.914 0.2841 0.1073 -0.7941 13600TIP3 H111699 1.166 0.144 11.820 -1.2756 -2.4161 -0.3412 13600TIP3 H211700 1.143 0.081 11.956 -0.2402 1.4593 1.7584 13601TIP3 OH211701 6.226 4.661 15.189 -0.0422 -0.1582 0.2152 13601TIP3 H111702 6.135 4.642 15.214 0.0223 0.2848 0.7871 13601TIP3 H211703 6.218 4.734 15.127 -0.1890 -1.1565 -0.9710 13602TIP3 OH211704 5.248 1.370 3.487 0.6401 0.3767 0.4970 13602TIP3 H111705 5.201 1.446 3.452 1.4281 1.1514 1.0768 13602TIP3 H211706 5.334 1.404 3.511 1.5354 -1.0204 -0.5788 13603TIP3 OH211707 9.734 6.613 0.940 0.0229 0.5456 0.1998 13603TIP3 H111708 9.733 6.533 0.887 0.7621 1.3155 -1.0199 13603TIP3 H211709 9.682 6.676 0.890 -0.8040 0.7585 1.2930 13604TIP3 OH211710 4.431 7.270 10.931 -0.1373 0.3987 0.4814 13604TIP3 H111711 4.425 7.178 10.958 -1.4892 0.5939 0.9251 13604TIP3 H211712 4.371 7.316 10.989 1.0585 1.6911 0.7233 13605TIP3 OH211713 3.748 2.628 2.030 0.3384 0.2714 -0.0514 13605TIP3 H111714 3.681 2.688 2.063 1.4040 -0.5896 4.3825 13605TIP3 H211715 3.700 2.568 1.973 -2.5614 0.2814 2.1189 13606TIP3 OH211716 10.996 12.051 0.688 0.0343 0.4105 -0.2178 13606TIP3 H111717 11.057 12.097 0.631 -1.4465 0.8351 -1.5087 13606TIP3 H211718 10.969 11.975 0.638 0.4636 -0.4951 0.8694 13607TIP3 OH211719 0.259 10.626 2.077 0.4270 0.6876 0.0075 13607TIP3 H111720 0.347 10.665 2.070 0.3928 1.1130 1.4378 13607TIP3 H211721 0.276 10.536 2.106 0.5152 -0.5569 -3.4875 13608TIP3 OH211722 4.506 1.253 15.353 -0.3401 0.0173 -0.2827 13608TIP3 H111723 4.446 1.196 15.306 -1.7679 1.4689 -0.2747 13608TIP3 H211724 4.468 1.260 15.441 1.0963 -0.8549 0.4590 13609TIP3 OH211725 2.148 2.740 13.865 -0.2785 0.6103 -0.0208 13609TIP3 H111726 2.236 2.705 13.855 -0.3230 0.2125 0.8412 13609TIP3 H211727 2.090 2.668 13.842 -0.3717 0.6252 0.1610 13610TIP3 OH211728 1.809 10.869 0.040 -0.5119 0.2170 -0.6481 13610TIP3 H111729 1.715 10.876 0.029 -0.8972 -0.5268 1.7723 13610TIP3 H211730 1.824 10.779 0.068 0.7307 0.7748 0.5820 13611TIP3 OH211731 7.974 4.961 4.504 0.2765 0.2131 -0.2326 13611TIP3 H111732 7.960 4.977 4.410 0.8455 -2.1604 -0.7907 13611TIP3 H211733 8.068 4.974 4.517 0.1384 0.9343 0.1355 13612TIP3 OH211734 1.291 10.546 10.289 0.5183 0.1796 -0.2839 13612TIP3 H111735 1.261 10.628 10.328 -1.3864 -0.2321 -0.8172 13612TIP3 H211736 1.362 10.573 10.230 0.0656 1.4242 -0.2886 13613TIP3 OH211737 8.511 5.046 5.657 0.5883 -0.0215 0.5282 13613TIP3 H111738 8.547 5.134 5.651 -1.6596 0.9643 0.8506 13613TIP3 H211739 8.468 5.031 5.573 1.0997 -0.9256 0.4008 13614TIP3 OH211740 3.457 0.901 0.493 -0.0839 -0.2615 0.1325 13614TIP3 H111741 3.461 0.806 0.498 -0.2431 -0.2000 2.6696 13614TIP3 H211742 3.425 0.919 0.404 -1.3562 -2.5961 0.0371 13615TIP3 OH211743 4.189 5.812 15.372 -0.1807 0.1533 -0.2866 13615TIP3 H111744 4.179 5.873 15.299 -0.5009 -0.3237 -0.6449 13615TIP3 H211745 4.127 5.844 15.438 -0.5813 0.0303 -0.5983 13616TIP3 OH211746 8.356 4.968 10.560 -0.6007 0.2738 -0.5839 13616TIP3 H111747 8.306 5.043 10.592 -0.1984 -0.0925 0.9765 13616TIP3 H211748 8.447 4.998 10.561 -0.3485 -0.4737 0.8499 13617TIP3 OH211749 11.936 0.273 3.843 -0.2429 -0.4311 -0.2942 13617TIP3 H111750 11.904 0.257 3.754 0.5637 -0.9402 -0.5045 13617TIP3 H211751 12.008 0.335 3.832 1.6936 -2.5662 -0.3442 13618TIP3 OH211752 11.079 0.489 1.802 0.3481 0.2522 -0.2916 13618TIP3 H111753 11.005 0.548 1.814 -0.6675 -0.5346 -2.3496 13618TIP3 H211754 11.142 0.517 1.869 -1.1345 1.9564 0.4835 13619TIP3 OH211755 7.666 8.293 10.112 0.2494 -0.3688 -0.6809 13619TIP3 H111756 7.739 8.247 10.073 2.1080 1.4043 0.5140 13619TIP3 H211757 7.665 8.264 10.204 0.9366 1.2644 -0.1157 13620TIP3 OH211758 6.747 9.581 1.199 0.3497 -0.0185 0.0777 13620TIP3 H111759 6.757 9.496 1.157 -1.1810 -0.5128 0.6238 13620TIP3 H211760 6.752 9.644 1.128 1.1994 -0.5813 -0.3761 13621TIP3 OH211761 4.750 4.459 13.829 -0.5870 -0.2745 -0.1168 13621TIP3 H111762 4.779 4.389 13.770 0.8319 -1.8448 2.2845 13621TIP3 H211763 4.814 4.529 13.816 0.2515 -0.9728 0.1966 13622TIP3 OH211764 7.871 2.113 14.838 0.2494 -0.1053 -0.4702 13622TIP3 H111765 7.921 2.173 14.782 -0.2073 0.2897 -0.4644 13622TIP3 H211766 7.829 2.171 14.902 -0.3255 -0.4147 -0.5636 13623TIP3 OH211767 9.300 5.708 2.052 0.3873 -0.4133 0.0648 13623TIP3 H111768 9.256 5.697 1.968 -0.1677 0.6243 0.2053 13623TIP3 H211769 9.283 5.626 2.099 -0.2804 -0.5376 -0.3834 13624TIP3 OH211770 8.121 2.586 0.446 0.5755 0.1684 -0.0693 13624TIP3 H111771 8.199 2.531 0.441 0.8781 0.6520 -0.8382 13624TIP3 H211772 8.064 2.555 0.375 0.5044 0.4688 -0.1474 13625TIP3 OH211773 1.278 10.780 10.563 -0.3183 -0.4635 0.4015 13625TIP3 H111774 1.338 10.807 10.633 0.7735 0.3252 -0.8041 13625TIP3 H211775 1.205 10.739 10.610 0.5005 -0.2143 1.9898 13626TIP3 OH211776 4.082 8.459 13.151 -0.0982 -0.2577 0.3490 13626TIP3 H111777 4.078 8.497 13.063 1.0817 1.7604 1.1051 13626TIP3 H211778 4.157 8.400 13.149 1.4492 1.5891 0.5800 13627TIP3 OH211779 11.551 10.651 11.798 0.0816 0.8981 0.3932 13627TIP3 H111780 11.520 10.653 11.707 0.7742 0.8183 0.1467 13627TIP3 H211781 11.474 10.629 11.850 -1.0538 3.8411 0.1406 13628TIP3 OH211782 6.630 4.315 13.641 0.1824 -0.2028 -0.0512 13628TIP3 H111783 6.679 4.267 13.708 0.0940 0.1899 0.3046 13628TIP3 H211784 6.696 4.366 13.594 0.3766 -1.2078 -0.9119 13629TIP3 OH211785 0.038 2.975 4.159 0.1189 -0.2835 0.2436 13629TIP3 H111786 0.078 3.031 4.225 0.2787 -1.4426 1.1775 13629TIP3 H211787 0.026 3.031 4.083 -2.8194 1.9907 2.1655 13630TIP3 OH211788 11.512 9.603 4.684 0.0572 0.0143 -0.0293 13630TIP3 H111789 11.422 9.610 4.718 -0.3711 -0.0795 -1.1188 13630TIP3 H211790 11.528 9.509 4.678 0.4376 0.0279 0.6832 13631TIP3 OH211791 0.318 10.491 4.572 0.2025 0.3021 0.5724 13631TIP3 H111792 0.335 10.411 4.524 2.1168 0.5610 0.7449 13631TIP3 H211793 0.403 10.534 4.578 -0.1926 0.8952 3.0602 13632TIP3 OH211794 3.395 7.828 10.899 0.1975 0.1953 0.0310 13632TIP3 H111795 3.418 7.735 10.888 -1.9080 -0.2029 -1.4728 13632TIP3 H211796 3.437 7.853 10.982 -0.2328 -2.4547 1.1585 13633TIP3 OH211797 0.076 11.941 3.821 -0.0026 -0.8209 0.1489 13633TIP3 H111798 0.125 11.884 3.762 1.3423 0.4685 -0.0316 13633TIP3 H211799 0.018 11.990 3.764 0.9543 0.0789 -0.0874 13634TIP3 OH211800 0.088 9.465 3.307 -0.8650 0.1844 0.1121 13634TIP3 H111801 0.108 9.391 3.364 -0.9547 -0.9328 -1.2387 13634TIP3 H211802 0.173 9.497 3.278 -0.8260 0.6130 0.6941 13635TIP3 OH211803 5.440 10.544 2.895 -0.0529 -0.1529 0.9272 13635TIP3 H111804 5.416 10.451 2.901 -2.4465 0.4662 2.4416 13635TIP3 H211805 5.446 10.562 2.801 0.4327 -1.7946 0.6092 13636TIP3 OH211806 5.148 4.255 12.641 0.2959 -0.0245 -0.3093 13636TIP3 H111807 5.069 4.297 12.608 0.0885 -0.7322 -0.7431 13636TIP3 H211808 5.184 4.209 12.565 -0.1015 -1.5467 0.3749 13637TIP3 OH211809 8.249 3.354 14.132 0.0323 -0.0168 0.0136 13637TIP3 H111810 8.220 3.387 14.217 -0.0529 0.7838 -0.3190 13637TIP3 H211811 8.187 3.284 14.111 -1.0013 0.9270 -0.1646 13638TIP3 OH211812 8.283 0.626 11.320 -0.2999 0.2511 -0.2901 13638TIP3 H111813 8.326 0.602 11.401 -0.3246 0.5113 -0.2018 13638TIP3 H211814 8.247 0.543 11.287 -0.3636 0.1596 0.0036 13639TIP3 OH211815 4.876 2.633 11.047 0.1881 -0.7839 -0.3055 13639TIP3 H111816 4.959 2.588 11.064 -0.1136 -0.2865 3.3940 13639TIP3 H211817 4.901 2.725 11.033 0.3038 -0.3067 2.4710 13640TIP3 OH211818 9.805 0.731 1.878 -0.0312 0.3513 0.1282 13640TIP3 H111819 9.806 0.641 1.911 -1.3553 -0.3389 -1.5913 13640TIP3 H211820 9.866 0.778 1.935 0.5147 -1.5725 1.2087 13641TIP3 OH211821 0.632 11.675 14.725 0.3894 0.3160 0.3940 13641TIP3 H111822 0.549 11.682 14.771 1.1885 -0.1322 1.9965 13641TIP3 H211823 0.697 11.710 14.787 1.8461 -2.6072 0.7108 13642TIP3 OH211824 11.130 9.359 2.608 0.0732 -0.3866 -0.5063 13642TIP3 H111825 11.041 9.389 2.590 -0.3705 -1.1185 0.3712 13642TIP3 H211826 11.186 9.429 2.576 -0.6563 -1.0483 -3.6150 13643TIP3 OH211827 12.103 4.576 4.148 0.0631 0.6664 -0.6958 13643TIP3 H111828 12.060 4.593 4.064 1.6735 3.6018 -1.0401 13643TIP3 H211829 0.070 4.560 4.125 0.1822 -0.3819 0.4012 13644TIP3 OH211830 4.368 5.539 4.422 -0.5863 -0.5438 -0.4937 13644TIP3 H111831 4.434 5.540 4.492 -0.3800 -3.0233 -0.5639 13644TIP3 H211832 4.337 5.448 4.419 -1.3175 -0.3013 -2.9400 13645TIP3 OH211833 0.495 9.187 12.640 0.1329 0.4642 0.3687 13645TIP3 H111834 0.565 9.122 12.648 -0.2882 0.0060 0.3780 13645TIP3 H211835 0.480 9.217 12.729 1.0124 1.3186 0.2470 13646TIP3 OH211836 4.024 2.526 11.984 -0.2632 -0.0986 -0.0217 13646TIP3 H111837 3.929 2.538 11.992 -0.1642 1.9868 -1.3726 13646TIP3 H211838 4.060 2.614 11.995 1.2948 -0.4110 -2.1485 13647TIP3 OH211839 1.425 1.860 13.579 0.0785 -0.2758 -0.3672 13647TIP3 H111840 1.485 1.802 13.626 -1.5976 -2.3650 -0.6117 13647TIP3 H211841 1.340 1.815 13.584 -1.6288 2.7271 0.3533 13648TIP3 OH211842 11.542 10.306 14.144 0.2964 0.5096 0.1627 13648TIP3 H111843 11.469 10.257 14.181 -1.1124 1.6665 -0.9468 13648TIP3 H211844 11.616 10.245 14.146 -0.3915 -0.3429 2.2976 13649TIP3 OH211845 6.977 6.295 12.139 0.1467 0.0948 0.0338 13649TIP3 H111846 6.957 6.206 12.110 -0.3977 1.3763 -4.1275 13649TIP3 H211847 7.064 6.313 12.101 0.7423 1.0244 1.7416 13650TIP3 OH211848 8.162 3.380 13.134 -0.4528 0.6517 -0.6518 13650TIP3 H111849 8.090 3.416 13.187 0.4512 1.7886 -0.1587 13650TIP3 H211850 8.163 3.287 13.156 -0.7631 0.9124 0.5605 13651TIP3 OH211851 5.352 1.350 3.862 0.4534 -0.1266 -0.3154 13651TIP3 H111852 5.329 1.440 3.883 3.0287 0.4495 0.4322 13651TIP3 H211853 5.347 1.344 3.767 0.2357 0.8013 -0.3639 13652TIP3 OH211854 6.548 2.129 3.420 0.0626 0.0562 -0.2280 13652TIP3 H111855 6.620 2.141 3.358 0.0685 -1.8089 -0.6586 13652TIP3 H211856 6.487 2.071 3.374 -2.2257 2.2892 -0.2492 13653TIP3 OH211857 8.104 8.034 13.755 -0.3222 0.4277 -0.1358 13653TIP3 H111858 8.105 8.061 13.847 -0.6475 1.1055 -0.3264 13653TIP3 H211859 8.090 8.115 13.706 1.5891 0.3560 -0.8885 13654TIP3 OH211860 10.822 8.144 2.337 0.1683 -0.2065 0.8219 13654TIP3 H111861 10.892 8.086 2.304 0.2219 -0.1672 0.8673 13654TIP3 H211862 10.868 8.218 2.376 0.0914 0.1373 0.2753 13655TIP3 OH211863 4.757 2.137 10.616 -0.0471 -0.6252 0.0316 13655TIP3 H111864 4.773 2.108 10.706 -0.9732 -2.7480 -0.4324 13655TIP3 H211865 4.818 2.085 10.564 0.8834 0.9938 -0.5658 13656TIP3 OH211866 10.114 8.402 0.416 -0.0546 0.4018 0.0140 13656TIP3 H111867 10.181 8.335 0.433 -0.1896 0.2053 -0.2172 13656TIP3 H211868 10.163 8.484 0.413 0.3229 0.1633 -1.0621 13657TIP3 OH211869 10.458 6.781 1.437 0.0695 0.6043 -0.8751 13657TIP3 H111870 10.527 6.728 1.478 1.7095 3.2686 0.0191 13657TIP3 H211871 10.466 6.762 1.344 2.4637 1.2908 -0.8563 13658TIP3 OH211872 7.337 1.001 12.864 0.1179 -0.4411 -0.1594 13658TIP3 H111873 7.416 1.018 12.916 -0.4035 -0.0523 0.5194 13658TIP3 H211874 7.311 1.086 12.830 0.4745 -0.6993 -1.1055 13659TIP3 OH211875 0.599 1.491 2.669 -0.3242 -0.1998 0.0758 13659TIP3 H111876 0.595 1.420 2.604 -0.5882 -0.2486 0.1436 13659TIP3 H211877 0.557 1.565 2.625 -0.1805 -0.1278 0.0594 13660TIP3 OH211878 1.160 12.023 12.016 -0.7379 0.0378 -0.1603 13660TIP3 H111879 1.193 11.977 11.940 0.2996 -0.5723 0.6314 13660TIP3 H211880 1.176 11.963 12.089 1.0329 1.7514 0.9694 13661TIP3 OH211881 0.858 3.374 2.526 -0.2010 -0.4656 0.0278 13661TIP3 H111882 0.862 3.308 2.457 1.1986 -0.3486 -0.0325 13661TIP3 H211883 0.946 3.411 2.529 -0.2882 -0.3094 1.7410 13662TIP3 OH211884 11.915 1.429 4.901 0.2269 -0.2528 -0.2286 13662TIP3 H111885 11.920 1.463 4.812 1.1751 0.0757 -0.0660 13662TIP3 H211886 11.840 1.473 4.940 -0.2395 -0.4518 -0.8841 13663TIP3 OH211887 7.179 3.996 12.136 -0.1428 -0.2700 -0.1997 13663TIP3 H111888 7.233 4.031 12.207 -1.6834 0.0265 0.8839 13663TIP3 H211889 7.211 3.907 12.123 0.4507 -0.1879 0.5959 13664TIP3 OH211890 2.316 3.175 14.451 -0.2599 0.2019 0.7185 13664TIP3 H111891 2.286 3.258 14.415 -3.2913 -0.8133 0.6008 13664TIP3 H211892 2.338 3.122 14.374 -0.6187 0.1390 0.6551 13665TIP3 OH211893 10.180 9.324 11.585 -0.1454 0.0455 0.0698 13665TIP3 H111894 10.205 9.310 11.676 0.9042 0.6705 -0.1050 13665TIP3 H211895 10.212 9.412 11.564 -0.9930 0.1977 -0.7012 13666TIP3 OH211896 0.467 3.486 3.214 0.1834 0.1208 -0.0788 13666TIP3 H111897 0.438 3.504 3.304 0.5477 2.2442 -0.3255 13666TIP3 H211898 0.489 3.393 3.214 4.2196 0.7271 3.2827 13667TIP3 OH211899 11.172 1.839 3.295 -0.8877 -0.2732 0.0473 13667TIP3 H111900 11.079 1.828 3.275 -0.8539 0.5985 -0.6489 13667TIP3 H211901 11.192 1.928 3.266 -0.2789 0.2475 1.9397 13668TIP3 OH211902 6.245 9.597 11.201 -0.3675 -0.0351 0.0688 13668TIP3 H111903 6.273 9.677 11.158 -1.8746 1.1737 1.2560 13668TIP3 H211904 6.180 9.559 11.141 -0.5204 0.2550 0.0503 13669TIP3 OH211905 11.224 3.022 4.601 -0.3534 -0.0184 -0.0905 13669TIP3 H111906 11.168 2.967 4.656 -1.2965 0.4232 -0.5928 13669TIP3 H211907 11.203 3.112 4.628 2.1662 0.1517 1.7171 13670TIP3 OH211908 0.225 6.662 4.353 0.6758 0.0145 0.0201 13670TIP3 H111909 0.201 6.747 4.317 1.5279 0.0582 -0.4634 13670TIP3 H211910 0.191 6.598 4.291 1.4180 0.0625 -0.4467 13671TIP3 OH211911 0.283 8.660 12.669 -0.8369 0.0755 0.0926 13671TIP3 H111912 0.277 8.633 12.760 1.2135 -1.7062 -0.2368 13671TIP3 H211913 0.323 8.747 12.673 -1.0160 0.1295 0.9027 13672TIP3 OH211914 6.166 3.766 14.950 0.2007 -0.3414 -0.3271 13672TIP3 H111915 6.133 3.679 14.926 -2.8740 0.8725 -0.9751 13672TIP3 H211916 6.173 3.813 14.867 0.5322 0.4533 0.1421 13673TIP3 OH211917 2.591 7.462 0.984 -0.7079 0.1048 0.3061 13673TIP3 H111918 2.606 7.537 0.927 0.8586 0.6901 1.3860 13673TIP3 H211919 2.659 7.398 0.959 -1.8844 -0.8878 -0.4553 13674TIP3 OH211920 9.010 1.986 12.054 0.3647 -0.0175 0.3690 13674TIP3 H111921 9.059 1.915 12.097 0.4187 0.4223 1.0449 13674TIP3 H211922 9.039 1.983 11.963 -0.5274 -1.6411 0.0948 13675TIP3 OH211923 10.580 11.140 5.758 -0.3045 0.5588 -0.0046 13675TIP3 H111924 10.625 11.222 5.739 -0.2494 0.9210 1.5904 13675TIP3 H211925 10.636 11.073 5.719 1.4756 1.0294 1.6430 13676TIP3 OH211926 9.256 0.754 14.002 0.1332 0.3926 0.1789 13676TIP3 H111927 9.329 0.805 13.967 -0.1739 -0.0012 -1.1097 13676TIP3 H211928 9.296 0.678 14.042 0.7257 2.2922 3.5261 13677TIP3 OH211929 2.486 1.413 3.921 0.3207 -0.3203 -0.2756 13677TIP3 H111930 2.459 1.435 3.832 -1.3821 1.8723 0.6758 13677TIP3 H211931 2.414 1.360 3.955 1.6426 -2.4407 -0.5968 13678TIP3 OH211932 2.428 2.953 3.164 0.1964 -0.7015 1.0325 13678TIP3 H111933 2.465 2.992 3.243 -1.7051 3.6867 0.0353 13678TIP3 H211934 2.342 2.921 3.192 -0.0380 -0.1256 0.9830 13679TIP3 OH211935 5.684 3.960 2.188 -0.7723 -0.1681 0.3123 13679TIP3 H111936 5.718 3.884 2.141 -2.1079 -0.8730 0.4565 13679TIP3 H211937 5.744 3.972 2.262 0.4969 0.0564 -0.7190 13680TIP3 OH211938 0.425 6.644 10.857 -0.3488 0.0575 -0.0261 13680TIP3 H111939 0.504 6.612 10.901 -0.5869 1.0412 1.1629 13680TIP3 H211940 0.366 6.568 10.855 0.5293 -0.6187 -0.7274 13681TIP3 OH211941 1.390 8.168 1.097 0.3514 0.3689 -0.5037 13681TIP3 H111942 1.424 8.105 1.033 -0.8897 -0.2005 -0.6470 13681TIP3 H211943 1.452 8.164 1.169 0.3271 -1.0283 -0.5213 13682TIP3 OH211944 2.168 3.723 0.053 0.0711 -0.2424 0.5960 13682TIP3 H111945 2.136 3.768 15.436 0.3537 -1.9409 -0.5533 13682TIP3 H211946 2.187 3.793 0.115 -0.9213 1.1058 -0.5619 13683TIP3 OH211947 11.963 2.718 1.456 0.3452 0.1539 0.2465 13683TIP3 H111948 11.881 2.764 1.437 0.5423 0.2039 -0.5206 13683TIP3 H211949 11.994 2.756 1.538 -0.7036 -0.2881 0.8712 13684TIP3 OH211950 8.444 11.332 8.915 -0.2822 0.1528 -0.1849 13684TIP3 H111951 8.397 11.415 8.917 0.6574 0.6960 0.5779 13684TIP3 H211952 8.377 11.266 8.898 -1.2605 0.9328 0.5462 13685TIP3 OH211953 10.494 4.822 3.183 -0.2370 0.1549 0.1751 13685TIP3 H111954 10.465 4.747 3.234 1.5425 0.7721 2.2289 13685TIP3 H211955 10.590 4.819 3.187 -0.0815 1.4829 -1.3163 13686TIP3 OH211956 6.136 2.076 12.427 0.5541 0.5956 0.1751 13686TIP3 H111957 6.205 2.071 12.361 0.6033 1.7463 0.1116 13686TIP3 H211958 6.180 2.108 12.506 0.7324 -1.8742 1.1667 13687TIP3 OH211959 9.996 3.363 0.638 -0.0207 0.0840 -0.0698 13687TIP3 H111960 9.939 3.430 0.674 -1.3978 -0.6751 -0.7656 13687TIP3 H211961 10.027 3.314 0.714 0.0781 0.7972 0.3488 13688TIP3 OH211962 5.028 8.159 10.850 0.2282 0.3873 0.1497 13688TIP3 H111963 5.024 8.176 10.944 0.8576 -0.8112 0.4209 13688TIP3 H211964 4.939 8.131 10.827 -0.3611 2.2396 0.0309 13689TIP3 OH211965 9.385 2.400 2.745 -0.0139 -0.5817 -0.2561 13689TIP3 H111966 9.451 2.451 2.697 1.2349 -1.4949 0.4307 13689TIP3 H211967 9.436 2.347 2.807 -1.4608 -0.6405 0.9501 13690TIP3 OH211968 8.014 10.721 1.636 -0.1473 -0.2693 -0.3215 13690TIP3 H111969 8.010 10.789 1.703 -3.0201 0.1204 -0.7390 13690TIP3 H211970 8.093 10.741 1.586 -0.2767 2.0726 0.2891 13691TIP3 OH211971 10.745 3.968 11.437 -0.1654 -0.3382 -0.3571 13691TIP3 H111972 10.719 3.883 11.403 1.8327 -1.0948 -0.1088 13691TIP3 H211973 10.839 3.973 11.421 0.0446 1.1555 1.0605 13692TIP3 OH211974 0.749 4.315 5.553 0.2497 0.2365 -0.4969 13692TIP3 H111975 0.760 4.352 5.641 0.5009 -1.9173 0.4477 13692TIP3 H211976 0.816 4.358 5.501 -0.0016 1.6775 0.3100 13693TIP3 OH211977 8.326 7.467 11.390 0.1467 -0.0106 -0.2890 13693TIP3 H111978 8.379 7.397 11.353 0.5951 0.7881 -1.2033 13693TIP3 H211979 8.249 7.471 11.335 0.6646 0.9662 -0.9782 13694TIP3 OH211980 5.637 6.214 10.330 0.0929 0.0155 -0.0374 13694TIP3 H111981 5.586 6.294 10.318 -1.5806 -0.9687 0.2562 13694TIP3 H211982 5.676 6.197 10.244 0.0740 0.8745 -0.2234 13695TIP3 OH211983 11.322 6.274 11.769 -0.2427 -0.4271 0.2528 13695TIP3 H111984 11.292 6.363 11.749 1.5081 -0.0144 -0.7263 13695TIP3 H211985 11.417 6.282 11.775 -0.0315 -2.3001 -0.1199 13696TIP3 OH211986 10.883 0.377 2.259 -0.5808 0.3536 0.5459 13696TIP3 H111987 10.975 0.392 2.281 -0.7752 0.8132 1.0793 13696TIP3 H211988 10.866 0.288 2.290 -0.6590 0.7411 1.6924 13697TIP3 OH211989 2.073 11.403 4.457 0.4406 0.0270 0.3672 13697TIP3 H111990 2.167 11.393 4.473 0.3799 -0.5175 0.4154 13697TIP3 H211991 2.068 11.431 4.365 0.6574 0.1407 0.3895 13698TIP3 OH211992 3.651 3.376 0.070 0.2608 0.0346 -0.2957 13698TIP3 H111993 3.693 3.290 0.068 -1.6715 -0.9453 -0.3992 13698TIP3 H211994 3.582 3.371 0.004 0.4892 1.8828 -0.7280 13699TIP3 OH211995 0.612 4.130 5.711 -0.1597 -0.4306 0.0577 13699TIP3 H111996 0.649 4.188 5.645 1.1585 -0.6306 0.5834 13699TIP3 H211997 0.604 4.185 5.789 1.5013 -1.0050 0.6834 13700TIP3 OH211998 7.325 11.447 9.377 0.4222 0.1952 -0.0663 13700TIP3 H111999 7.271 11.378 9.416 1.2202 -0.2178 0.3362 13700TIP3 H212000 7.313 11.437 9.282 -0.3748 0.2523 0.0298 13701TIP3 OH212001 5.832 11.997 11.921 -0.0324 0.6842 -0.5297 13701TIP3 H112002 5.750 12.009 11.968 -0.3120 -0.8477 -0.5539 13701TIP3 H212003 5.828 11.906 11.890 2.0992 0.2140 0.3630 13702TIP3 OH212004 10.651 6.617 12.797 -0.1156 0.2040 0.2895 13702TIP3 H112005 10.644 6.698 12.848 -0.7311 -0.4822 1.3572 13702TIP3 H212006 10.663 6.549 12.864 -1.2359 -0.7650 -0.4747 13703TIP3 OH212007 0.137 0.347 13.041 0.6816 0.4000 -0.2437 13703TIP3 H112008 0.100 0.435 13.052 -0.8188 -0.1069 -0.9010 13703TIP3 H212009 0.180 0.350 12.956 -0.1436 0.2696 -0.6788 13704TIP3 OH212010 9.190 8.329 4.001 -0.4408 0.1151 1.0288 13704TIP3 H112011 9.109 8.294 4.038 -0.3550 -0.0686 1.0474 13704TIP3 H212012 9.214 8.267 3.932 -1.0902 0.9538 0.0290 13705TIP3 OH212013 0.197 9.936 3.404 -0.3421 0.2739 -0.1106 13705TIP3 H112014 0.231 9.870 3.343 -1.1120 -0.0224 -0.2335 13705TIP3 H212015 0.211 9.897 3.490 0.0984 0.3796 -0.1332 13706TIP3 OH212016 11.500 5.600 13.314 0.1840 -0.0917 -0.3646 13706TIP3 H112017 11.414 5.635 13.338 0.7706 1.1763 -0.0091 13706TIP3 H212018 11.562 5.650 13.367 0.9891 -3.8359 2.6134 13707TIP3 OH212019 9.025 7.026 10.082 0.4363 0.4737 0.0149 13707TIP3 H112020 8.996 7.017 9.991 -0.0369 -1.3265 0.3071 13707TIP3 H212021 8.946 7.050 10.131 0.1457 -0.9514 0.2851 13708TIP3 OH212022 9.185 10.724 14.353 -0.3940 0.0517 0.3769 13708TIP3 H112023 9.179 10.696 14.444 -1.2323 1.1951 0.6876 13708TIP3 H212024 9.178 10.819 14.356 -0.3591 0.1152 -0.8800 13709TIP3 OH212025 8.004 11.774 10.197 -0.3619 0.1048 -0.2295 13709TIP3 H112026 8.030 11.802 10.109 0.7218 -1.0244 -0.2954 13709TIP3 H212027 8.061 11.824 10.255 0.8318 -1.0718 -0.3110 13710TIP3 OH212028 0.284 2.608 5.515 -0.3338 0.0449 -0.3534 13710TIP3 H112029 0.287 2.605 5.419 -2.0784 1.6096 -0.5274 13710TIP3 H212030 0.192 2.595 5.536 -0.2440 1.3396 1.0073 13711TIP3 OH212031 2.512 2.955 4.096 -0.1638 -0.0786 -0.2565 13711TIP3 H112032 2.595 2.983 4.057 1.9308 -3.4810 1.3522 13711TIP3 H212033 2.462 2.919 4.022 -0.1761 1.7285 -1.1916 13712TIP3 OH212034 7.435 1.553 1.987 -0.0606 -0.4950 -0.1981 13712TIP3 H112035 7.381 1.629 1.963 0.3337 -0.2305 -0.2522 13712TIP3 H212036 7.450 1.507 1.904 1.0803 0.2740 -0.4428 13713TIP3 OH212037 2.885 10.696 6.845 0.1473 -0.7824 -0.1995 13713TIP3 H112038 2.959 10.643 6.877 1.8159 1.4006 -0.1968 13713TIP3 H212039 2.897 10.700 6.751 1.5760 1.5953 0.0068 13714TIP3 OH212040 0.352 3.044 4.024 0.1479 0.5092 0.4889 13714TIP3 H112041 0.373 3.127 4.068 0.4199 0.3095 0.7458 13714TIP3 H212042 0.400 2.978 4.075 2.5366 0.4977 -1.5387 13715TIP3 OH212043 7.798 4.505 11.011 0.2434 0.0660 -0.1906 13715TIP3 H112044 7.740 4.492 10.936 1.4326 -0.1937 -1.1049 13715TIP3 H212045 7.749 4.470 11.086 -0.8821 0.1319 -0.8791 13716TIP3 OH212046 0.803 3.591 1.913 0.2802 0.0878 -0.1714 13716TIP3 H112047 0.746 3.542 1.972 -0.7515 -0.1414 -1.3190 13716TIP3 H212048 0.884 3.540 1.911 -0.8742 -1.8332 -1.5848 13717TIP3 OH212049 9.015 11.911 4.487 -0.1843 -0.5951 -0.1478 13717TIP3 H112050 9.039 11.954 4.569 -1.9915 0.3898 -0.0875 13717TIP3 H212051 9.097 11.908 4.437 0.2768 1.9549 0.2933 13718TIP3 OH212052 11.868 7.085 12.714 -0.6102 -0.5111 -0.1390 13718TIP3 H112053 11.871 7.011 12.653 0.7834 -1.4236 0.9854 13718TIP3 H212054 11.776 7.111 12.714 -0.7398 -0.7637 -2.2592 13719TIP3 OH212055 1.703 2.808 5.310 0.4263 -0.0722 -0.2139 13719TIP3 H112056 1.778 2.801 5.369 -0.7813 -1.9671 1.2035 13719TIP3 H212057 1.673 2.898 5.319 0.4762 -0.2254 1.8392 13720TIP3 OH212058 1.262 8.040 2.821 0.2248 -0.2058 0.5356 13720TIP3 H112059 1.215 8.123 2.814 0.1662 0.0346 2.9283 13720TIP3 H212060 1.326 8.043 2.751 -1.4789 0.6761 -1.0843 13721TIP3 OH212061 11.628 9.198 4.393 0.0402 0.0996 0.6582 13721TIP3 H112062 11.583 9.212 4.309 0.7036 -2.2031 -0.1745 13721TIP3 H212063 11.592 9.115 4.424 -0.9776 1.4176 3.2628 13722TIP3 OH212064 8.399 4.175 2.996 -0.3369 -0.4328 -0.7125 13722TIP3 H112065 8.368 4.084 2.992 -0.6840 -0.3317 -0.3963 13722TIP3 H212066 8.434 4.192 2.909 0.4874 -1.1383 -0.5344 13723TIP3 OH212067 11.384 11.787 0.452 0.1639 0.2270 -0.3354 13723TIP3 H112068 11.338 11.787 0.368 0.4534 -1.3114 -0.5107 13723TIP3 H212069 11.323 11.745 0.512 0.3680 0.3962 -0.0093 13724TIP3 OH212070 11.371 2.639 5.666 0.0047 -0.0700 0.5799 13724TIP3 H112071 11.455 2.632 5.622 -0.3557 -0.6368 -0.0424 13724TIP3 H212072 11.338 2.725 5.640 1.7092 1.5372 3.2760 13725TIP3 OH212073 1.784 11.032 5.353 -0.5983 -0.0677 -0.0138 13725TIP3 H112074 1.781 11.071 5.266 -1.0050 -0.0159 0.0222 13725TIP3 H212075 1.757 11.102 5.413 0.5616 0.1648 0.2527 13726TIP3 OH212076 6.060 5.466 2.078 0.0450 -0.6207 0.2529 13726TIP3 H112077 6.105 5.544 2.111 -0.4951 0.5443 -1.6058 13726TIP3 H212078 6.131 5.407 2.050 0.4852 0.4781 -1.0629 13727TIP3 OH212079 10.062 1.693 12.172 -0.7063 0.2079 0.7255 13727TIP3 H112080 10.150 1.724 12.194 0.3351 -1.9416 -0.0489 13727TIP3 H212081 10.027 1.659 12.255 -0.1212 -0.3956 0.7369 13728TIP3 OH212082 7.233 3.075 11.186 -0.1223 0.3919 -0.1608 13728TIP3 H112083 7.214 3.068 11.093 0.1956 -2.5913 -0.1005 13728TIP3 H212084 7.186 3.002 11.226 -0.2104 1.5575 2.0377 13729TIP3 OH212085 6.489 9.158 14.322 0.3956 0.0536 0.6767 13729TIP3 H112086 6.582 9.163 14.344 0.0320 1.1631 2.1008 13729TIP3 H212087 6.477 9.224 14.253 0.8811 -1.0059 -0.4613 13730TIP3 OH212088 11.784 10.359 10.741 0.4376 -0.3355 -0.0475 13730TIP3 H112089 11.785 10.361 10.836 0.6479 -1.2808 -0.0181 13730TIP3 H212090 11.865 10.404 10.715 -0.2737 1.1476 0.1581 13731TIP3 OH212091 5.385 0.556 15.348 -0.4660 0.3672 0.0490 13731TIP3 H112092 5.390 0.641 15.304 0.0509 -0.8914 -2.5925 13731TIP3 H212093 5.294 0.529 15.339 -0.4841 0.3528 0.2774 13732TIP3 OH212094 4.901 6.948 14.219 0.5811 -0.3245 0.2978 13732TIP3 H112095 4.893 6.853 14.206 0.7849 -0.2833 -0.1546 13732TIP3 H212096 4.995 6.963 14.228 0.7422 0.0607 -1.5653 13733TIP3 OH212097 3.633 0.254 10.364 -0.1894 0.1232 0.5007 13733TIP3 H112098 3.628 0.197 10.288 -2.3862 -0.4391 1.0038 13733TIP3 H212099 3.714 0.303 10.352 0.4199 -1.2212 -1.2699 13734TIP3 OH212100 9.925 3.188 2.842 0.4955 -0.2481 -0.0428 13734TIP3 H112101 9.891 3.105 2.807 -3.9963 1.6575 -0.8501 13734TIP3 H212102 9.922 3.177 2.937 0.6091 -1.1957 -0.1334 13735TIP3 OH212103 3.547 11.143 12.059 0.2209 -0.8316 0.0049 13735TIP3 H112104 3.607 11.100 12.121 -0.5286 -0.2563 1.1531 13735TIP3 H212105 3.460 11.120 12.091 -0.1795 0.4025 -0.1708 13736TIP3 OH212106 10.117 3.786 9.923 -0.0318 0.5360 0.6541 13736TIP3 H112107 10.083 3.863 9.968 -2.3498 0.7801 -1.3143 13736TIP3 H212108 10.135 3.816 9.834 -0.3082 -1.0254 0.0465 13737TIP3 OH212109 3.503 2.183 13.131 -0.0916 0.1422 0.0232 13737TIP3 H112110 3.450 2.260 13.111 0.0525 0.3229 0.3293 13737TIP3 H212111 3.590 2.218 13.150 -0.3807 0.0487 1.6106 13738TIP3 OH212112 8.357 3.765 1.831 0.1667 -0.3173 0.3206 13738TIP3 H112113 8.286 3.823 1.859 1.5209 0.8606 1.4907 13738TIP3 H212114 8.437 3.815 1.849 1.2968 -1.3345 -1.5823 13739TIP3 OH212115 2.693 7.913 14.831 -0.1972 -0.2095 -0.1316 13739TIP3 H112116 2.756 7.874 14.771 -0.5247 0.2106 -0.7508 13739TIP3 H212117 2.718 7.879 14.917 1.9983 1.3588 -0.0661 13740TIP3 OH212118 10.288 10.864 14.343 -0.5569 -0.3695 0.4136 13740TIP3 H112119 10.211 10.874 14.286 -0.3240 -1.9539 -0.2295 13740TIP3 H212120 10.335 10.947 14.335 -1.8183 0.3584 0.2581 13741TIP3 OH212121 1.323 5.400 3.809 0.3301 -0.7294 -0.4933 13741TIP3 H112122 1.307 5.372 3.718 -3.1202 -0.6538 -0.0330 13741TIP3 H212123 1.416 5.423 3.810 0.1609 1.2220 -4.5829 13742TIP3 OH212124 11.026 2.325 2.596 -0.0179 -0.4937 -0.0751 13742TIP3 H112125 11.083 2.395 2.629 1.0163 -0.1442 -2.3552 13742TIP3 H212126 10.981 2.365 2.522 0.0610 -2.0226 -0.9761 13743TIP3 OH212127 3.697 10.675 14.395 -0.3306 0.5088 -0.2858 13743TIP3 H112128 3.696 10.754 14.449 0.2639 0.5043 -0.2696 13743TIP3 H212129 3.673 10.604 14.455 2.2283 0.2047 0.4573 13744TIP3 OH212130 9.897 0.618 4.814 -0.4344 0.4684 -0.6711 13744TIP3 H112131 9.861 0.597 4.727 0.4837 0.0639 -0.9726 13744TIP3 H212132 9.827 0.666 4.858 -0.6827 1.2812 -1.8876 13745TIP3 OH212133 2.655 2.196 1.308 0.2046 0.4583 -0.3543 13745TIP3 H112134 2.594 2.210 1.235 -2.6292 -1.0986 1.5305 13745TIP3 H212135 2.627 2.257 1.375 1.0955 0.0969 0.3748 13746TIP3 OH212136 10.757 0.127 0.215 0.3504 -0.1796 -0.4933 13746TIP3 H112137 10.777 0.089 0.300 4.4989 1.3305 -0.5598 13746TIP3 H212138 10.779 0.059 0.152 -0.6071 -0.5461 -0.4463 13747TIP3 OH212139 7.785 11.858 3.863 -0.1635 0.0396 -0.2351 13747TIP3 H112140 7.771 11.830 3.953 0.4970 1.3088 0.2885 13747TIP3 H212141 7.861 11.916 3.868 -0.7234 0.9168 -1.4524 13748TIP3 OH212142 5.960 1.514 15.398 0.0635 -0.3169 0.1030 13748TIP3 H112143 5.953 1.438 15.456 1.8009 -0.1046 0.6508 13748TIP3 H212144 5.893 1.499 15.331 -1.8437 -0.6722 2.0105 13749TIP3 OH212145 2.499 10.668 3.978 -0.2501 0.3854 0.2315 13749TIP3 H112146 2.594 10.656 3.979 -0.2594 0.3198 0.3416 13749TIP3 H212147 2.465 10.594 4.028 -0.3061 0.8825 0.9507 13750TIP3 OH212148 6.102 8.245 12.473 -0.1164 0.0383 0.0814 13750TIP3 H112149 6.033 8.214 12.415 0.8326 2.8188 -2.8592 13750TIP3 H212150 6.181 8.199 12.443 -0.1916 -1.2851 1.7735 13751TIP3 OH212151 1.620 1.323 10.815 -0.1027 -0.7216 0.0350 13751TIP3 H112152 1.607 1.415 10.795 1.0988 -0.4383 0.4299 13751TIP3 H212153 1.547 1.278 10.773 -1.2984 0.5059 0.7090 13752TIP3 OH212154 4.466 1.160 1.618 -0.2225 -0.3628 0.2203 13752TIP3 H112155 4.526 1.148 1.692 0.0980 -0.3438 -0.0328 13752TIP3 H212156 4.451 1.255 1.615 0.8452 -0.1989 -0.5685 13753TIP3 OH212157 9.647 0.928 2.912 -0.1650 0.3580 0.2120 13753TIP3 H112158 9.571 0.949 2.966 -0.9632 -1.6225 -0.0797 13753TIP3 H212159 9.626 0.844 2.872 1.9408 0.0338 -0.3338 13754TIP3 OH212160 10.485 2.539 5.725 0.3045 0.1305 0.4541 13754TIP3 H112161 10.472 2.633 5.743 2.6789 0.2701 1.8937 13754TIP3 H212162 10.460 2.496 5.807 -0.3090 -0.4714 -0.0401 13755TIP3 OH212163 0.466 9.828 9.623 0.1954 -0.0920 0.1284 13755TIP3 H112164 0.417 9.837 9.541 -0.3262 -0.2008 0.4186 13755TIP3 H212165 0.542 9.774 9.601 -1.0046 -1.8777 0.1330 13756TIP3 OH212166 7.010 10.170 0.979 0.1146 0.4343 -0.2980 13756TIP3 H112167 6.917 10.148 0.983 0.5993 -1.5969 1.5914 13756TIP3 H212168 7.026 10.226 1.055 0.5482 0.2335 -0.2357 13757TIP3 OH212169 0.933 5.792 6.033 0.2957 -0.2498 -0.4555 13757TIP3 H112170 1.020 5.819 6.062 -0.6917 1.2982 1.2836 13757TIP3 H212171 0.948 5.710 5.986 2.4758 -1.0102 1.3698 13758TIP3 OH212172 3.812 6.120 1.802 -0.2471 -0.0792 -0.6415 13758TIP3 H112173 3.766 6.135 1.720 -2.1351 -0.7227 0.2219 13758TIP3 H212174 3.813 6.206 1.845 -1.9918 -0.3030 -0.0652 13759TIP3 OH212175 1.152 1.727 4.863 0.3039 0.9254 0.2337 13759TIP3 H112176 1.137 1.820 4.881 -0.8446 1.5354 -3.1366 13759TIP3 H212177 1.221 1.727 4.795 -0.7114 -0.5417 -0.8646 13760TIP3 OH212178 5.029 11.373 12.840 -0.6116 -0.2027 0.2493 13760TIP3 H112179 4.954 11.422 12.806 0.3439 1.0087 -0.2008 13760TIP3 H212180 5.070 11.334 12.763 -0.0074 0.2902 0.3087 13761TIP3 OH212181 10.252 10.414 14.374 0.4734 -0.0375 0.2034 13761TIP3 H112182 10.308 10.446 14.303 2.8253 0.0495 1.9698 13761TIP3 H212183 10.298 10.338 14.408 -1.3207 -0.9203 0.7832 13762TIP3 OH212184 4.341 0.017 11.393 -0.0758 0.0374 0.4029 13762TIP3 H112185 4.407 12.072 11.406 -0.1179 0.1223 1.1047 13762TIP3 H212186 4.359 0.052 11.306 1.6699 0.9777 1.1045 13763TIP3 OH212187 8.406 8.734 3.086 0.0253 -0.0113 -0.2161 13763TIP3 H112188 8.475 8.798 3.104 -0.2921 0.8788 -2.0135 13763TIP3 H212189 8.452 8.650 3.079 0.7466 0.3707 -0.1173 13764TIP3 OH212190 6.726 8.115 13.186 0.7297 0.1163 -0.5680 13764TIP3 H112191 6.714 8.201 13.148 1.5637 -0.0436 -1.2408 13764TIP3 H212192 6.815 8.090 13.160 0.7366 -0.6743 0.1552 13765TIP3 OH212193 5.658 10.622 3.387 0.4174 0.5150 0.4949 13765TIP3 H112194 5.713 10.697 3.362 1.0906 -0.1627 -0.1132 13765TIP3 H212195 5.700 10.588 3.466 1.1948 -0.2975 -0.2415 13766TIP3 OH212196 0.380 11.833 5.211 0.7362 0.6374 -0.2116 13766TIP3 H112197 0.335 11.775 5.272 -0.0422 -0.2890 -1.6024 13766TIP3 H212198 0.319 11.906 5.199 -0.5016 -0.6122 -2.0872 13767TIP3 OH212199 7.140 11.495 11.933 -0.1989 0.6663 0.0313 13767TIP3 H112200 7.199 11.482 12.007 0.4707 -3.6034 -0.9648 13767TIP3 H212201 7.053 11.499 11.972 0.2297 -0.5158 1.1956 13768TIP3 OH212202 7.802 10.951 3.903 -0.3055 0.0104 0.2997 13768TIP3 H112203 7.855 10.894 3.959 -0.8629 1.0141 1.9174 13768TIP3 H212204 7.849 11.034 3.900 -0.2275 -0.0497 -0.8639 13769TIP3 OH212205 9.656 5.628 11.596 -0.3534 -0.0244 0.2911 13769TIP3 H112206 9.614 5.569 11.658 0.6266 -0.6270 0.4120 13769TIP3 H212207 9.710 5.685 11.650 -0.1259 -0.0162 0.0602 13770TIP3 OH212208 12.013 2.333 1.902 0.1171 0.2089 0.6498 13770TIP3 H112209 12.071 2.405 1.876 -0.6509 1.2213 1.6340 13770TIP3 H212210 12.072 2.264 1.931 1.0058 -0.6248 -2.7048 13771TIP3 OH212211 8.265 2.925 10.108 -0.2359 0.3432 -0.3530 13771TIP3 H112212 8.212 2.977 10.047 0.8935 3.5722 1.1936 13771TIP3 H212213 8.342 2.979 10.125 -0.6894 -0.0828 4.2498 13772TIP3 OH212214 0.851 5.576 14.914 -1.1684 -0.2158 -0.1972 13772TIP3 H112215 0.937 5.611 14.889 -1.5234 0.5997 -0.2786 13772TIP3 H212216 0.815 5.641 14.974 -1.3361 -1.0171 0.5899 13773TIP3 OH212217 11.857 3.635 12.741 -0.0528 0.1870 0.2777 13773TIP3 H112218 11.939 3.627 12.693 -1.3688 -2.5797 -1.7788 13773TIP3 H212219 11.867 3.574 12.815 -0.5380 -0.8891 -0.5159 13774TIP3 OH212220 11.481 12.102 9.654 0.1006 -0.7352 0.2340 13774TIP3 H112221 11.420 12.094 9.728 -0.1458 -1.8894 -0.0806 13774TIP3 H212222 11.552 0.033 9.688 -0.5924 -0.2459 0.9408 13775TIP3 OH212223 10.375 8.514 3.019 -0.0044 -0.1230 -0.5924 13775TIP3 H112224 10.450 8.567 3.047 0.3220 -0.8609 -0.0322 13775TIP3 H212225 10.369 8.445 3.085 -1.8469 0.5183 -0.0458 13776TIP3 OH212226 3.369 9.943 3.354 0.0266 -0.1705 0.1073 13776TIP3 H112227 3.438 9.909 3.297 -1.9618 0.2159 -2.7782 13776TIP3 H212228 3.382 10.038 3.354 -0.3897 -0.1085 -0.3329 13777TIP3 OH212229 6.491 1.528 10.342 0.3429 -0.5777 -0.5890 13777TIP3 H112230 6.486 1.552 10.249 0.5601 0.9470 -0.2180 13777TIP3 H212231 6.428 1.585 10.385 2.2503 0.7428 0.5852 13778TIP3 OH212232 8.747 11.182 14.464 -0.0998 -0.4358 0.0806 13778TIP3 H112233 8.739 11.159 14.557 0.5579 0.0070 0.2503 13778TIP3 H212234 8.699 11.264 14.456 1.4599 0.5664 0.4545 13779TIP3 OH212235 4.658 7.053 14.982 0.0615 0.1527 0.5986 13779TIP3 H112236 4.623 7.013 15.062 0.4934 -0.7980 0.3252 13779TIP3 H212237 4.589 7.039 14.917 0.6452 -1.1619 0.2218 13780TIP3 OH212238 2.235 9.801 12.041 -0.2018 -0.2156 0.1850 13780TIP3 H112239 2.184 9.750 12.103 -0.3822 -0.1763 0.0707 13780TIP3 H212240 2.311 9.832 12.091 -0.4178 -0.0679 0.4240 13781TIP3 OH212241 1.443 0.836 5.245 -0.6877 0.4112 0.1864 13781TIP3 H112242 1.513 0.772 5.259 -0.4583 0.7793 0.7326 13781TIP3 H212243 1.433 0.880 5.329 -0.0723 1.8889 -0.4816 13782TIP3 OH212244 1.241 11.100 13.130 0.0702 0.2818 0.1053 13782TIP3 H112245 1.220 11.152 13.207 -1.7018 -2.4782 1.6435 13782TIP3 H212246 1.159 11.055 13.108 1.3197 -1.3336 -1.5421 13783TIP3 OH212247 3.542 8.760 4.122 0.4884 -0.4814 0.3391 13783TIP3 H112248 3.478 8.825 4.153 -1.4407 -2.0194 -0.2094 13783TIP3 H212249 3.576 8.720 4.201 -0.4569 -0.7313 0.6389 13784TIP3 OH212250 8.381 3.732 11.855 0.1573 0.0738 0.0655 13784TIP3 H112251 8.295 3.754 11.819 0.1828 2.8163 1.4265 13784TIP3 H212252 8.362 3.694 11.941 0.2851 -1.0564 -0.3887 13785TIP3 OH212253 1.705 9.971 13.426 -0.0076 -0.3214 0.1256 13785TIP3 H112254 1.741 9.882 13.420 1.1851 0.1940 -1.1456 13785TIP3 H212255 1.766 10.018 13.483 -0.1173 -0.0857 0.0502 13786TIP3 OH212256 10.114 9.190 15.384 0.5973 -0.1701 -0.1417 13786TIP3 H112257 10.064 9.109 15.395 0.3752 -0.2982 -1.9159 13786TIP3 H212258 10.156 9.204 0.008 -0.6211 -1.2883 0.6716 13787TIP3 OH212259 6.948 0.738 10.148 0.0237 -0.4341 -0.4372 13787TIP3 H112260 6.961 0.734 10.242 -0.2618 -0.6228 -0.4021 13787TIP3 H212261 6.981 0.654 10.115 -1.6782 -1.2277 -0.2642 13788TIP3 OH212262 11.719 6.602 10.267 -0.2067 0.3869 0.2876 13788TIP3 H112263 11.757 6.687 10.289 1.8507 -0.2248 -0.6136 13788TIP3 H212264 11.758 6.579 10.183 0.3350 -1.9897 1.0968 13789TIP3 OH212265 2.461 6.961 14.870 -0.1302 -0.0836 -0.4635 13789TIP3 H112266 2.374 6.962 14.910 0.0822 -3.9976 0.4932 13789TIP3 H212267 2.448 7.002 14.784 -3.0247 -0.8890 -0.5262 13790TIP3 OH212268 11.432 9.724 3.736 0.3600 0.2354 0.0062 13790TIP3 H112269 11.470 9.755 3.654 0.2001 -1.5681 -0.7938 13790TIP3 H212270 11.342 9.700 3.714 -0.6124 2.3297 1.3776 13791TIP3 OH212271 3.727 7.299 2.008 0.3485 0.4442 0.0464 13791TIP3 H112272 3.706 7.215 1.968 0.6986 0.5465 -0.3667 13791TIP3 H212273 3.667 7.361 1.966 0.4147 0.4787 0.0022 13792TIP3 OH212274 12.108 2.081 9.170 -0.0507 -0.0537 0.0827 13792TIP3 H112275 0.009 2.000 9.214 -0.4661 -1.1699 -1.6580 13792TIP3 H212276 0.029 2.150 9.220 0.7652 -1.3878 1.2592 13793TIP3 OH212277 6.995 5.282 14.370 -0.6382 0.4234 -0.1403 13793TIP3 H112278 7.037 5.258 14.287 -0.7306 -0.0845 -0.0455 13793TIP3 H212279 6.960 5.199 14.404 1.0749 0.2557 1.3593 13794TIP3 OH212280 2.572 11.252 2.783 0.0488 0.4274 0.5534 13794TIP3 H112281 2.589 11.158 2.795 0.0130 0.0977 -1.6620 13794TIP3 H212282 2.477 11.259 2.795 -0.4976 -0.4545 -2.3609 13795TIP3 OH212283 0.681 0.735 12.077 -0.1193 -0.2549 -0.0463 13795TIP3 H112284 0.644 0.663 12.026 1.5133 0.0607 -1.7980 13795TIP3 H212285 0.714 0.694 12.156 -2.6836 -0.7727 0.8363 13796TIP3 OH212286 0.451 4.066 0.881 0.0593 0.1829 0.5305 13796TIP3 H112287 0.406 4.142 0.916 -0.0342 0.1269 0.5329 13796TIP3 H212288 0.389 4.028 0.818 0.5114 0.7049 -0.2499 13797TIP3 OH212289 11.059 6.316 14.026 0.0374 0.2924 -0.3814 13797TIP3 H112290 11.030 6.345 14.113 0.8153 0.8503 -0.2965 13797TIP3 H212291 10.995 6.250 14.000 0.1000 -0.2818 0.8512 13798TIP3 OH212292 3.813 2.188 11.924 -0.0824 -0.3501 0.5848 13798TIP3 H112293 3.882 2.189 11.857 0.2641 -1.6223 0.9008 13798TIP3 H212294 3.782 2.279 11.928 1.2686 0.1491 0.1279 13799TIP3 OH212295 5.219 6.753 0.109 -0.2226 -0.0942 0.3252 13799TIP3 H112296 5.296 6.807 0.092 0.5133 -1.5290 -1.2816 13799TIP3 H212297 5.177 6.745 0.023 -1.3488 -0.5444 0.9023 13800TIP3 OH212298 11.946 5.816 5.865 -0.5756 -0.3833 0.2117 13800TIP3 H112299 12.005 5.814 5.790 0.5193 -0.0397 1.0268 13800TIP3 H212300 11.858 5.809 5.827 -0.0127 -1.2473 -1.0154 13801TIP3 OH212301 3.646 9.358 0.247 -0.1174 0.5925 -0.1445 13801TIP3 H112302 3.627 9.385 0.337 1.3861 1.4923 -0.0527 13801TIP3 H212303 3.698 9.430 0.212 -1.3133 0.6019 -2.0018 13802TIP3 OH212304 1.074 11.662 5.576 -0.5630 -0.2147 0.5539 13802TIP3 H112305 0.984 11.630 5.576 -0.0279 -2.0130 2.9037 13802TIP3 H212306 1.078 11.722 5.651 -0.5591 2.6071 -1.5271 13803TIP3 OH212307 2.389 0.050 14.937 0.2313 -0.4839 0.6132 13803TIP3 H112308 2.440 0.128 14.956 -1.3470 1.0716 -1.1688 13803TIP3 H212309 2.442 0.002 14.872 -0.2039 0.7960 -0.7472 13804TIP3 OH212310 2.616 7.903 15.372 0.2145 -0.5739 0.0780 13804TIP3 H112311 2.561 7.864 15.304 -1.2718 0.6901 0.5151 13804TIP3 H212312 2.556 7.924 15.443 0.9205 2.4936 -0.1134 13805TIP3 OH212313 0.779 6.428 4.204 0.4827 -0.5393 -0.5105 13805TIP3 H112314 0.758 6.477 4.124 0.1975 0.1218 -0.0352 13805TIP3 H212315 0.697 6.427 4.253 0.8450 -0.3057 0.1071 13806TIP3 OH212316 3.201 1.693 9.361 0.2026 -0.1539 0.5917 13806TIP3 H112317 3.291 1.727 9.361 1.3259 -2.7567 -1.6621 13806TIP3 H212318 3.149 1.763 9.322 1.3638 1.0693 1.1287 13807TIP3 OH212319 3.090 4.238 11.828 0.9290 0.4814 0.2925 13807TIP3 H112320 3.011 4.221 11.880 0.2986 1.4677 -0.2998 13807TIP3 H212321 3.083 4.176 11.755 2.0805 -1.2682 1.5870 13808TIP3 OH212322 3.296 1.867 3.082 0.3553 -0.2197 -0.5238 13808TIP3 H112323 3.284 1.962 3.085 -0.3968 -0.3028 -0.8728 13808TIP3 H212324 3.336 1.846 3.167 0.4908 0.3971 -0.4279 13809TIP3 OH212325 0.078 2.238 15.119 0.1476 0.1556 -0.0143 13809TIP3 H112326 0.140 2.259 15.050 0.4530 -1.0428 -0.1241 13809TIP3 H212327 0.002 2.292 15.100 0.4366 0.2352 -0.9822 13810TIP3 OH212328 9.358 6.129 14.519 0.8561 -0.2823 -0.1446 13810TIP3 H112329 9.315 6.164 14.598 0.6716 -3.5048 1.3580 13810TIP3 H212330 9.446 6.104 14.549 0.7922 -1.5285 -0.9241 13811TIP3 OH212331 1.667 5.926 5.387 0.0610 -0.0565 0.3151 13811TIP3 H112332 1.705 5.977 5.315 -0.4723 0.1509 0.1774 13811TIP3 H212333 1.616 5.989 5.438 -1.3190 -0.5896 -0.3491 13812TIP3 OH212334 9.554 10.756 10.755 0.1529 0.1624 -0.3957 13812TIP3 H112335 9.573 10.667 10.784 1.1500 0.2110 -0.8680 13812TIP3 H212336 9.632 10.806 10.777 -0.6730 1.0995 0.5304 13813TIP3 OH212337 4.384 8.306 11.508 -0.3092 -0.1089 0.4294 13813TIP3 H112338 4.295 8.303 11.543 -0.1936 -0.3528 0.7030 13813TIP3 H212339 4.438 8.330 11.583 -0.2351 0.8480 0.0912 13814TIP3 OH212340 6.451 10.732 11.347 -0.0389 -0.1942 0.1897 13814TIP3 H112341 6.546 10.724 11.358 0.5856 -0.4895 -3.7997 13814TIP3 H212342 6.415 10.656 11.392 1.6084 -0.2242 1.5637 13815TIP3 OH212343 9.360 8.134 3.301 0.0409 0.0203 0.2664 13815TIP3 H112344 9.438 8.102 3.258 0.0458 -0.9311 0.9564 13815TIP3 H212345 9.379 8.226 3.320 -0.2098 0.6565 -2.2783 13816TIP3 OH212346 10.341 11.114 2.428 0.1478 -0.1798 0.5875 13816TIP3 H112347 10.324 11.179 2.360 -1.4146 -1.7739 -0.6404 13816TIP3 H212348 10.435 11.099 2.423 0.3260 0.9829 -0.0280 13817TIP3 OH212349 3.803 11.075 11.386 -0.0623 -0.3665 0.8103 13817TIP3 H112350 3.891 11.078 11.348 -1.4853 -1.5020 -3.0157 13817TIP3 H212351 3.799 10.990 11.430 0.1153 -1.3265 -0.9502 13818TIP3 OH212352 7.816 4.085 4.466 -0.5612 0.5789 -0.5592 13818TIP3 H112353 7.807 4.045 4.553 2.0446 0.7833 -0.1318 13818TIP3 H212354 7.875 4.159 4.479 -0.8327 1.1653 -2.3638 13819TIP3 OH212355 2.305 8.131 10.944 0.0830 0.3709 0.2042 13819TIP3 H112356 2.284 8.157 10.855 -1.7170 -2.1638 -0.2096 13819TIP3 H212357 2.397 8.153 10.954 -0.3915 3.5144 -1.1599 13820TIP3 OH212358 8.036 3.005 10.277 -0.2034 0.4003 -0.1619 13820TIP3 H112359 8.103 3.055 10.229 0.9111 0.3126 1.2395 13820TIP3 H212360 8.030 2.922 10.230 0.9188 0.2864 -0.1273 13821TIP3 OH212361 11.846 4.085 1.870 0.0215 0.0421 0.0224 13821TIP3 H112362 11.884 4.000 1.889 0.4960 0.4745 1.0737 13821TIP3 H212363 11.899 4.147 1.920 -2.2801 0.6477 1.8579 13822TIP3 OH212364 6.155 1.174 14.078 -0.3390 -0.4103 -0.1177 13822TIP3 H112365 6.153 1.101 14.015 1.2316 1.5029 -2.6146 13822TIP3 H212366 6.241 1.166 14.120 0.0378 0.1827 -0.7385 13823TIP3 OH212367 4.339 11.101 14.690 0.6504 -0.1790 0.3374 13823TIP3 H112368 4.337 11.078 14.782 -2.0065 -1.4162 0.0579 13823TIP3 H212369 4.415 11.053 14.655 -0.4853 -2.7636 1.2022 13824TIP3 OH212370 5.332 3.359 10.701 0.0866 0.0913 0.1134 13824TIP3 H112371 5.405 3.369 10.762 1.5566 0.0116 -1.5482 13824TIP3 H212372 5.295 3.447 10.693 0.4510 0.2754 0.4218 13825TIP3 OH212373 8.771 1.867 14.579 -0.0482 -0.6282 -0.3315 13825TIP3 H112374 8.719 1.932 14.533 -1.3315 -0.5348 1.1498 13825TIP3 H212375 8.710 1.795 14.596 0.3782 -0.6884 1.1129 13826TIP3 OH212376 0.799 6.702 2.703 0.1980 0.1463 1.4579 13826TIP3 H112377 0.798 6.756 2.783 -0.0892 0.2026 1.4169 13826TIP3 H212378 0.860 6.747 2.645 -0.8901 1.0806 0.9844 13827TIP3 OH212379 3.120 7.325 5.619 -0.7850 0.3659 -0.4134 13827TIP3 H112380 3.085 7.393 5.676 -0.9788 0.2276 -0.3683 13827TIP3 H212381 3.051 7.311 5.554 -1.4177 -0.9224 0.5106 13828TIP3 OH212382 4.600 2.892 10.843 -0.2955 -0.5642 -0.2596 13828TIP3 H112383 4.611 2.849 10.758 -1.4918 -1.0856 -0.1657 13828TIP3 H212384 4.555 2.974 10.824 -0.1490 -0.4617 -0.1714 13829TIP3 OH212385 0.002 5.560 12.664 0.1884 0.2664 0.1204 13829TIP3 H112386 12.121 5.507 12.744 -1.8347 -0.7643 -0.6007 13829TIP3 H212387 0.075 5.521 12.614 -0.1797 -0.7587 0.3554 13830TIP3 OH212388 3.170 4.691 13.849 -0.5014 -0.3630 -0.3017 13830TIP3 H112389 3.242 4.654 13.901 -1.3894 0.6969 1.8397 13830TIP3 H212390 3.206 4.700 13.761 1.5550 -1.0252 0.4038 13831TIP3 OH212391 10.760 7.864 4.212 1.2210 0.5185 -0.0488 13831TIP3 H112392 10.784 7.944 4.257 0.6080 0.0141 1.2481 13831TIP3 H212393 10.672 7.843 4.246 1.1495 -0.4088 -0.7528 13832TIP3 OH212394 0.206 3.681 4.226 0.0304 0.1653 -0.2604 13832TIP3 H112395 0.118 3.674 4.263 -0.9961 0.2848 -2.4924 13832TIP3 H212396 0.205 3.765 4.179 1.0247 -0.2435 -1.0512 13833TIP3 OH212397 6.409 1.261 11.368 -0.2190 -0.0628 -0.6360 13833TIP3 H112398 6.427 1.355 11.356 1.9915 -0.5095 -1.2898 13833TIP3 H212399 6.493 1.224 11.394 -0.9081 -1.9643 -0.9863 13834TIP3 OH212400 8.832 6.156 10.993 -0.2844 -0.0982 -0.1266 13834TIP3 H112401 8.878 6.153 11.077 2.4237 1.6763 -1.3910 13834TIP3 H212402 8.861 6.078 10.947 0.9791 0.6384 -0.6338 13835TIP3 OH212403 0.836 11.078 11.901 0.1351 -0.0993 0.2869 13835TIP3 H112404 0.849 11.049 11.810 -0.7118 -2.2565 0.8090 13835TIP3 H212405 0.906 11.142 11.915 1.3989 -1.0284 -1.3438 13836TIP3 OH212406 7.762 4.537 14.520 -0.7058 0.2419 0.3716 13836TIP3 H112407 7.678 4.582 14.530 -0.9641 -0.3713 1.0372 13836TIP3 H212408 7.811 4.558 14.599 1.1474 3.3379 -1.4097 13837TIP3 OH212409 6.250 4.019 0.157 -0.4160 -0.4673 0.1117 13837TIP3 H112410 6.194 4.090 0.188 -0.1896 -1.2123 2.4189 13837TIP3 H212411 6.191 3.944 0.150 -0.1782 -0.6674 0.2255 13838TIP3 OH212412 0.126 11.675 0.429 0.2099 0.4085 0.7357 13838TIP3 H112413 0.035 11.658 0.453 0.3540 -1.0157 0.3825 13838TIP3 H212414 0.174 11.600 0.465 1.1522 0.8320 0.3899 13839TIP3 OH212415 10.960 6.700 15.104 0.3444 -0.3993 -0.0426 13839TIP3 H112416 10.993 6.658 15.025 -0.2592 1.1751 -1.1795 13839TIP3 H212417 10.889 6.643 15.134 -0.6301 -0.1142 -1.6840 13840TIP3 OH212418 8.770 7.939 1.183 -0.4882 0.1771 -0.0313 13840TIP3 H112419 8.793 7.973 1.270 -2.1197 -0.8614 0.8529 13840TIP3 H212420 8.852 7.904 1.149 -0.1014 -0.7430 1.7388 13841TIP3 OH212421 10.958 0.299 15.113 -0.0956 0.0919 -0.2072 13841TIP3 H112422 10.969 0.328 15.023 -1.5252 -2.1645 -1.1937 13841TIP3 H212423 11.045 0.308 15.153 1.2130 -1.1687 -2.5660 13842TIP3 OH212424 9.134 9.253 5.856 -0.1754 0.5058 0.8004 13842TIP3 H112425 9.105 9.193 5.925 0.6073 -0.6279 0.1606 13842TIP3 H212426 9.077 9.234 5.782 1.6019 -1.2034 -0.2131 13843TIP3 OH212427 3.623 3.036 9.440 -0.6808 -0.3854 -0.2533 13843TIP3 H112428 3.676 3.021 9.519 0.0817 0.8859 -0.4798 13843TIP3 H212429 3.611 3.131 9.438 -1.2603 -0.4691 -1.3156 13844TIP3 OH212430 0.725 3.159 12.071 -0.1081 0.4100 -0.2481 13844TIP3 H112431 0.820 3.167 12.081 -0.1228 -0.8515 1.3484 13844TIP3 H212432 0.712 3.071 12.035 -0.7218 -0.2078 1.3960 13845TIP3 OH212433 7.656 5.725 10.351 0.1611 0.1267 0.3728 13845TIP3 H112434 7.639 5.734 10.257 3.4998 0.3704 -0.3409 13845TIP3 H212435 7.670 5.631 10.364 0.3169 0.1610 0.4646 13846TIP3 OH212436 3.722 4.104 3.125 0.4375 0.2746 -0.1952 13846TIP3 H112437 3.645 4.160 3.118 -0.1863 -0.4789 0.5003 13846TIP3 H212438 3.777 4.130 3.050 -1.5023 -0.7000 -2.0676 13847TIP3 OH212439 6.147 1.580 10.043 0.8162 0.0482 0.3353 13847TIP3 H112440 6.144 1.566 10.137 -0.9258 -2.5910 -0.0008 13847TIP3 H212441 6.066 1.627 10.023 0.3757 -0.8138 0.0204 13848TIP3 OH212442 2.579 6.372 14.309 0.2635 -0.1796 -0.2833 13848TIP3 H112443 2.552 6.316 14.382 -0.5697 0.0311 -0.4179 13848TIP3 H212444 2.620 6.311 14.247 -1.1552 -0.7834 -0.6922 13849TIP3 OH212445 9.386 6.187 13.083 -0.6606 -0.3269 0.2806 13849TIP3 H112446 9.464 6.144 13.048 -0.7033 0.0636 -0.3087 13849TIP3 H212447 9.318 6.119 13.081 -0.8905 -0.0938 -1.2095 13850TIP3 OH212448 0.088 2.849 14.279 0.1130 -0.1147 0.3511 13850TIP3 H112449 0.027 2.787 14.319 0.8545 -2.1672 -1.5314 13850TIP3 H212450 0.055 2.935 14.306 -2.7043 -1.1800 0.6534 13851TIP3 OH212451 0.262 7.788 14.170 -0.4755 0.0384 0.3098 13851TIP3 H112452 0.322 7.787 14.245 -0.6576 0.7009 0.4700 13851TIP3 H212453 0.215 7.705 14.176 -1.4577 0.6575 1.7227 13852TIP3 OH212454 11.353 9.055 6.263 -0.2411 -0.6200 0.1331 13852TIP3 H112455 11.373 8.980 6.319 -1.7167 -0.3088 1.1470 13852TIP3 H212456 11.434 9.105 6.259 -0.0073 -0.8321 1.7510 13853TIP3 OH212457 1.169 8.657 5.379 -0.1865 0.2653 0.2386 13853TIP3 H112458 1.092 8.611 5.345 -0.4980 0.2558 0.9522 13853TIP3 H212459 1.152 8.668 5.472 1.5720 -1.5661 0.8397 13854TIP3 OH212460 8.919 4.823 1.308 0.1329 -0.5246 0.3415 13854TIP3 H112461 8.942 4.868 1.227 0.6054 -3.7998 -1.5440 13854TIP3 H212462 9.001 4.819 1.358 0.2378 0.0550 0.2161 13855TIP3 OH212463 1.270 2.508 3.851 -0.1284 0.2718 -0.4333 13855TIP3 H112464 1.321 2.577 3.893 1.4727 0.1892 -2.1001 13855TIP3 H212465 1.184 2.512 3.893 -0.5083 4.0461 -1.2459 13856TIP3 OH212466 10.080 4.689 0.869 0.5218 0.0162 0.5314 13856TIP3 H112467 10.132 4.698 0.950 1.9896 1.5253 -0.5145 13856TIP3 H212468 10.014 4.757 0.876 1.3233 0.8663 0.0039 13857TIP3 OH212469 11.016 10.815 4.319 0.0021 0.9831 -0.3211 13857TIP3 H112470 10.931 10.791 4.356 1.0244 -2.1575 0.2347 13857TIP3 H212471 11.080 10.779 4.381 1.8251 3.5052 -0.5551 13858TIP3 OH212472 0.825 9.217 12.967 0.1554 -0.1675 -0.3996 13858TIP3 H112473 0.864 9.143 13.013 1.6425 -0.3159 -1.8320 13858TIP3 H212474 0.827 9.192 12.875 0.6724 1.6385 -0.9197 13859TIP3 OH212475 2.916 2.750 13.847 -0.2631 0.3399 0.4833 13859TIP3 H112476 2.917 2.824 13.907 -0.3179 0.0430 0.8474 13859TIP3 H212477 2.850 2.773 13.781 0.8197 1.3342 -0.3070 13860TIP3 OH212478 11.299 6.849 0.261 -0.3619 0.2785 0.6515 13860TIP3 H112479 11.221 6.904 0.258 -1.2620 -1.0008 -1.3066 13860TIP3 H212480 11.339 6.859 0.174 -0.2798 -1.7421 0.4159 13861TIP3 OH212481 7.929 8.204 15.355 -0.0952 -0.4273 -0.2942 13861TIP3 H112482 8.020 8.173 15.351 0.0503 0.0231 -0.4783 13861TIP3 H212483 7.880 8.137 15.307 0.3725 0.1816 -1.6630 13862TIP3 OH212484 1.450 11.365 1.309 -0.8114 0.7733 0.0739 13862TIP3 H112485 1.501 11.284 1.321 0.5579 1.5455 -0.2615 13862TIP3 H212486 1.390 11.367 1.383 -1.7545 -1.1809 -0.5922 13863TIP3 OH212487 8.432 11.450 11.556 -0.7584 0.3769 0.0635 13863TIP3 H112488 8.482 11.369 11.557 -0.3163 0.6479 -0.0903 13863TIP3 H212489 8.343 11.423 11.578 -0.8475 -0.3137 -1.0509 13864TIP3 OH212490 3.343 9.682 11.298 0.1261 0.1901 -0.1026 13864TIP3 H112491 3.283 9.742 11.253 -0.9429 0.0857 1.1291 13864TIP3 H212492 3.422 9.734 11.311 -0.6467 1.2305 0.6019 13865TIP3 OH212493 8.460 9.420 12.574 0.5388 0.4307 -0.0364 13865TIP3 H112494 8.429 9.397 12.487 -1.4744 -0.2354 0.8059 13865TIP3 H212495 8.441 9.343 12.628 -0.2174 1.5862 1.4358 13866TIP3 OH212496 4.535 0.869 10.516 -0.2484 -0.1009 -0.3089 13866TIP3 H112497 4.557 0.878 10.424 -0.9390 -2.3796 -0.7513 13866TIP3 H212498 4.473 0.941 10.533 0.3430 0.6971 -1.4270 13867TIP3 OH212499 0.869 1.461 2.855 -0.5391 -0.1560 -0.4139 13867TIP3 H112500 0.902 1.476 2.766 -2.3815 1.5554 -0.8858 13867TIP3 H212501 0.779 1.431 2.842 -0.3233 -1.5014 0.8855 13868TIP3 OH212502 2.252 8.580 12.085 -0.1550 0.2473 0.0193 13868TIP3 H112503 2.268 8.586 11.990 0.1944 1.0704 0.1158 13868TIP3 H212504 2.226 8.669 12.110 -2.1367 -0.3674 0.3787 13869TIP3 OH212505 0.716 2.329 4.412 -0.4248 0.3612 0.2648 13869TIP3 H112506 0.714 2.404 4.471 -0.2989 -0.7322 1.6997 13869TIP3 H212507 0.734 2.254 4.468 2.0108 -0.4646 -1.4501 13870TIP3 OH212508 9.412 4.502 1.986 0.0783 0.0367 -0.4510 13870TIP3 H112509 9.430 4.437 2.054 0.4901 -0.1074 -0.6950 13870TIP3 H212510 9.336 4.550 2.019 0.2930 -0.0069 0.1299 13871TIP3 OH212511 4.814 0.847 5.178 0.3564 -0.7054 0.0354 13871TIP3 H112512 4.869 0.925 5.174 1.1872 -1.2904 -0.2093 13871TIP3 H212513 4.864 0.785 5.231 -0.9470 -0.5868 1.4955 13872TIP3 OH212514 5.292 0.371 12.406 0.5208 -0.2291 0.6563 13872TIP3 H112515 5.336 0.444 12.361 0.6781 -0.5870 0.2181 13872TIP3 H212516 5.251 0.322 12.335 0.0299 -0.3113 0.9980 13873TIP3 OH212517 6.608 11.002 12.413 0.5134 -0.3598 0.3937 13873TIP3 H112518 6.662 11.041 12.344 -0.9064 -0.1348 -0.6444 13873TIP3 H212519 6.589 10.914 12.381 -0.6742 -0.0402 0.1629 13874TIP3 OH212520 1.211 6.123 11.331 -0.0298 -0.0623 -0.0147 13874TIP3 H112521 1.275 6.134 11.260 -0.3021 0.5046 -0.1761 13874TIP3 H212522 1.196 6.211 11.364 0.8206 -0.4316 1.4080 13875TIP3 OH212523 4.850 7.659 5.065 0.0828 -0.0290 0.6750 13875TIP3 H112524 4.787 7.723 5.034 1.0068 0.2748 -0.6661 13875TIP3 H212525 4.934 7.706 5.066 0.8839 -1.3278 -0.8680 13876TIP3 OH212526 7.385 0.247 13.890 0.5634 0.4612 -0.2972 13876TIP3 H112527 7.324 0.321 13.882 -0.4607 -0.2786 0.3891 13876TIP3 H212528 7.329 0.172 13.910 1.6894 -0.2816 0.1591 13877TIP3 OH212529 6.651 10.139 3.248 0.6785 0.0664 -0.1830 13877TIP3 H112530 6.642 10.232 3.228 2.5684 -0.0655 -2.0314 13877TIP3 H212531 6.664 10.135 3.343 2.6307 1.9382 -0.2903 13878TIP3 OH212532 4.421 0.786 6.031 -0.0930 0.3034 -0.1610 13878TIP3 H112533 4.328 0.761 6.027 0.4326 -1.7876 -0.6265 13878TIP3 H212534 4.462 0.716 6.083 1.1669 1.3979 0.3642 13879TIP3 OH212535 1.889 10.260 13.932 -0.1927 0.1397 -0.0119 13879TIP3 H112536 1.849 10.276 14.018 1.6510 -1.2894 1.1947 13879TIP3 H212537 1.899 10.165 13.927 0.1549 0.2258 -1.6348 13880TIP3 OH212538 10.390 7.384 1.162 -0.0439 -0.0539 0.0498 13880TIP3 H112539 10.345 7.423 1.087 -0.1408 0.2625 0.2707 13880TIP3 H212540 10.341 7.303 1.179 1.2548 -1.2470 -1.5504 13881TIP3 OH212541 10.503 2.030 1.157 -0.2483 0.0872 0.0397 13881TIP3 H112542 10.450 2.028 1.078 0.0511 1.4013 -0.2165 13881TIP3 H212543 10.577 1.973 1.138 1.0351 2.1341 -1.5577 13882TIP3 OH212544 6.462 8.783 1.557 -0.0778 -0.3320 -0.0698 13882TIP3 H112545 6.530 8.731 1.513 -0.9189 -0.6687 -1.0005 13882TIP3 H212546 6.508 8.862 1.587 0.9397 -1.0036 0.2240 13883TIP3 OH212547 2.033 8.814 10.596 0.3962 -0.1742 -0.2298 13883TIP3 H112548 2.118 8.794 10.557 -0.4473 -1.1423 -1.6903 13883TIP3 H212549 1.969 8.786 10.530 -1.0581 0.8167 0.6913 13884TIP3 OH212550 8.062 12.087 9.381 -0.0577 0.6418 0.1851 13884TIP3 H112551 8.031 12.078 9.291 0.2162 0.3271 0.1179 13884TIP3 H212552 8.085 0.056 9.389 0.7443 0.5003 -0.3481 13885TIP3 OH212553 8.799 3.075 4.140 -0.7887 0.3882 0.1337 13885TIP3 H112554 8.866 3.008 4.156 -1.7581 -0.4760 0.7182 13885TIP3 H212555 8.728 3.027 4.096 -1.5121 1.0200 0.5831 13886TIP3 OH212556 5.185 0.624 13.814 -0.2922 0.2700 0.0921 13886TIP3 H112557 5.236 0.550 13.847 0.1361 0.1327 -0.8256 13886TIP3 H212558 5.094 0.595 13.819 -0.2827 0.4177 1.5075 13887TIP3 OH212559 10.093 8.444 6.298 -0.0062 0.3642 -0.0463 13887TIP3 H112560 10.127 8.462 6.386 -0.5929 -0.2898 0.3266 13887TIP3 H212561 10.168 8.457 6.240 0.5761 0.1098 0.6297 13888TIP3 OH212562 8.350 10.818 4.241 0.4590 0.4354 0.1198 13888TIP3 H112563 8.266 10.771 4.235 -1.2730 3.4379 -2.1876 13888TIP3 H212564 8.406 10.761 4.293 -3.0280 -1.7189 1.8632 13889TIP3 OH212565 9.266 10.739 0.943 0.2147 0.1760 0.2275 13889TIP3 H112566 9.263 10.724 0.849 -1.6622 -0.3817 0.3439 13889TIP3 H212567 9.305 10.659 0.979 1.5642 0.6606 -0.0961 13890TIP3 OH212568 10.996 1.900 0.538 0.4316 0.4181 0.0276 13890TIP3 H112569 10.930 1.966 0.516 0.4900 1.1350 1.8299 13890TIP3 H212570 11.007 1.849 0.458 -2.2500 0.3199 -0.3428 13891TIP3 OH212571 5.379 0.808 15.247 0.2500 -0.2501 0.1167 13891TIP3 H112572 5.363 0.812 15.152 0.9051 1.0350 0.0330 13891TIP3 H212573 5.324 0.877 15.283 0.0574 -0.6931 0.6723 13892TIP3 OH212574 0.432 11.580 0.027 -0.3879 -0.1862 -0.2502 13892TIP3 H112575 0.506 11.623 0.070 1.3072 0.1164 -3.2138 13892TIP3 H212576 0.466 11.495 15.460 -1.0553 0.0295 -1.8251 13893TIP3 OH212577 8.931 4.570 13.693 -0.2494 -0.3495 0.8033 13893TIP3 H112578 8.904 4.484 13.660 -1.8466 0.5394 -0.2985 13893TIP3 H212579 8.870 4.632 13.653 1.5970 1.4518 0.6097 13894TIP3 OH212580 9.982 4.539 11.174 0.2116 0.0812 0.3763 13894TIP3 H112581 9.899 4.508 11.210 0.2477 1.3924 1.6552 13894TIP3 H212582 9.989 4.630 11.202 2.0670 0.0243 0.2753 13895TIP3 OH212583 7.618 2.992 1.092 0.6624 -0.7581 -0.0860 13895TIP3 H112584 7.556 3.040 1.146 0.4755 -0.2905 -0.6973 13895TIP3 H212585 7.696 2.982 1.147 0.4243 -0.4246 0.3159 13896TIP3 OH212586 6.999 4.512 10.510 -0.4723 0.7096 0.3771 13896TIP3 H112587 6.935 4.486 10.444 0.6848 0.9638 -0.8722 13896TIP3 H212588 7.002 4.439 10.571 -0.3574 -0.2402 -0.7487 13897TIP3 OH212589 9.565 8.781 5.798 -0.0661 0.9326 -0.2590 13897TIP3 H112590 9.549 8.713 5.863 1.1411 0.7480 -0.1293 13897TIP3 H212591 9.622 8.844 5.843 -0.2147 1.4265 -0.7535 13898TIP3 OH212592 4.593 4.731 14.698 -0.2128 0.2710 -0.3613 13898TIP3 H112593 4.566 4.787 14.771 3.4454 0.3627 1.1422 13898TIP3 H212594 4.574 4.642 14.728 -1.3354 0.4174 -0.5820 13899TIP3 OH212595 9.234 10.912 1.579 0.3075 0.1094 -0.0385 13899TIP3 H112596 9.273 10.983 1.629 -0.2459 0.2566 0.1993 13899TIP3 H212597 9.142 10.939 1.567 0.2703 -0.2313 -0.5649 13900TIP3 OH212598 5.588 3.871 2.554 -0.0965 -0.2714 0.1048 13900TIP3 H112599 5.645 3.811 2.602 -0.4200 -1.2212 -0.6600 13900TIP3 H212600 5.513 3.883 2.612 -0.4300 -1.3169 -0.0855 13901TIP3 OH212601 11.217 3.255 11.121 0.1333 -0.0306 0.2271 13901TIP3 H112602 11.257 3.231 11.205 1.6362 0.6110 -0.2656 13901TIP3 H212603 11.275 3.219 11.055 -0.4647 0.3702 -0.5395 13902TIP3 OH212604 2.868 5.602 9.843 0.0568 -0.6796 0.1103 13902TIP3 H112605 2.791 5.546 9.852 -2.1285 2.0265 -0.1307 13902TIP3 H212606 2.909 5.602 9.929 -0.4778 -1.8313 0.3745 13903TIP3 OH212607 1.442 10.369 1.030 -0.0583 -0.0856 0.0593 13903TIP3 H112608 1.499 10.376 1.107 0.1044 3.2068 -0.1877 13903TIP3 H212609 1.355 10.389 1.064 -0.3892 -0.9385 -0.2664 13904TIP3 OH212610 1.272 3.212 4.191 -0.1886 -0.3012 0.4340 13904TIP3 H112611 1.267 3.308 4.192 0.6343 -0.2275 -0.6320 13904TIP3 H212612 1.199 3.184 4.246 -0.9235 0.9196 0.1301 13905TIP3 OH212613 4.241 8.275 6.213 0.3604 -0.4127 0.4189 13905TIP3 H112614 4.276 8.223 6.285 -0.9694 -1.4713 0.3332 13905TIP3 H212615 4.315 8.284 6.152 0.9893 -1.0327 1.0720 13906TIP3 OH212616 7.186 7.224 13.409 0.3162 -0.1818 -0.1860 13906TIP3 H112617 7.182 7.261 13.497 1.0313 0.3820 -0.3792 13906TIP3 H212618 7.258 7.162 13.413 0.0319 -0.5171 -0.2461 13907TIP3 OH212619 8.323 0.549 11.755 0.4194 0.3893 0.0573 13907TIP3 H112620 8.232 0.570 11.736 0.2751 0.4316 0.7665 13907TIP3 H212621 8.372 0.584 11.680 -0.2538 -0.7831 -0.9746 13908TIP3 OH212622 10.092 2.330 0.534 0.4188 -0.2798 0.1745 13908TIP3 H112623 10.130 2.271 0.469 -1.2225 0.7927 -1.9134 13908TIP3 H212624 10.161 2.393 0.553 1.1652 -1.0449 0.0252 13909TIP3 OH212625 9.157 5.185 3.887 -0.1299 0.1252 1.1956 13909TIP3 H112626 9.143 5.213 3.796 1.7815 -0.1013 0.7942 13909TIP3 H212627 9.102 5.107 3.896 1.5997 -1.4481 -0.6758 13910TIP3 OH212628 8.613 3.781 13.243 -0.3201 -0.4794 -0.8336 13910TIP3 H112629 8.527 3.820 13.226 0.2622 0.9245 -0.7287 13910TIP3 H212630 8.671 3.857 13.253 1.3417 -1.3988 -2.8833 13911TIP3 OH212631 0.304 10.788 12.757 -0.2254 0.4640 0.2255 13911TIP3 H112632 0.393 10.810 12.730 -0.3012 -1.1388 -1.5019 13911TIP3 H212633 0.314 10.716 12.819 -0.3562 -1.1167 -1.5275 13912TIP3 OH212634 3.555 0.291 2.293 0.0867 -0.6739 -0.4567 13912TIP3 H112635 3.571 0.333 2.209 0.7189 0.6288 0.2865 13912TIP3 H212636 3.563 0.197 2.275 1.0423 -0.3827 -1.6800 13913TIP3 OH212637 5.537 1.349 12.458 -0.5994 -0.1359 0.9482 13913TIP3 H112638 5.456 1.367 12.410 -0.1807 -3.3990 -1.4276 13913TIP3 H212639 5.510 1.293 12.531 -0.5913 -1.1648 0.1972 13914TIP3 OH212640 2.351 0.458 6.428 -0.0154 1.1694 -0.4886 13914TIP3 H112641 2.282 0.394 6.446 -0.5839 1.6069 -1.0827 13914TIP3 H212642 2.331 0.532 6.485 -0.1583 1.3850 -0.8205 13915TIP3 OH212643 4.267 5.084 13.250 -0.3361 1.0265 0.5242 13915TIP3 H112644 4.257 4.989 13.259 0.4048 1.0334 1.7399 13915TIP3 H212645 4.239 5.103 13.161 1.3544 -0.6255 -0.4298 13916TIP3 OH212646 5.978 10.342 4.552 -0.1933 0.0755 -0.3114 13916TIP3 H112647 6.004 10.433 4.543 -0.4519 0.2205 0.3316 13916TIP3 H212648 6.020 10.297 4.478 1.3145 0.4169 0.2926 13917TIP3 OH212649 4.159 5.703 4.772 -0.4122 -0.1777 -0.0595 13917TIP3 H112650 4.179 5.705 4.866 -2.2781 1.6679 0.3629 13917TIP3 H212651 4.090 5.768 4.761 0.3420 0.2670 -2.8698 13918TIP3 OH212652 1.289 2.346 4.776 0.2229 0.4010 -0.4667 13918TIP3 H112653 1.322 2.317 4.691 2.0056 -1.9709 0.8937 13918TIP3 H212654 1.196 2.327 4.774 -0.3452 2.8678 -2.7658 13919TIP3 OH212655 2.631 2.592 14.048 -0.5003 0.4771 0.2772 13919TIP3 H112656 2.660 2.672 14.005 1.8070 -0.4034 -0.0138 13919TIP3 H212657 2.635 2.525 13.979 1.2908 -0.5618 1.2910 13920TIP3 OH212658 1.386 5.151 4.823 0.0067 0.5086 -0.1785 13920TIP3 H112659 1.306 5.133 4.772 -1.4741 2.3219 1.3348 13920TIP3 H212660 1.457 5.116 4.769 -1.7958 -1.3703 -1.5210 13921TIP3 OH212661 2.447 10.588 5.476 0.1009 0.2446 0.1000 13921TIP3 H112662 2.534 10.613 5.508 -0.2388 0.5680 0.7945 13921TIP3 H212663 2.450 10.606 5.382 2.1445 -3.5578 -0.7392 13922TIP3 OH212664 3.971 10.679 11.648 0.2172 0.5290 0.3895 13922TIP3 H112665 3.946 10.658 11.738 0.7962 2.1221 0.9530 13922TIP3 H212666 3.973 10.594 11.604 -2.5779 -0.0787 1.1978 13923TIP3 OH212667 7.800 9.203 4.517 -0.5349 0.3868 -0.1952 13923TIP3 H112668 7.857 9.197 4.594 1.2002 0.8948 -1.3774 13923TIP3 H212669 7.777 9.295 4.511 -0.2128 0.4414 -0.5984 13924TIP3 OH212670 8.948 5.543 13.313 -0.3673 -0.3442 -0.4395 13924TIP3 H112671 8.895 5.467 13.337 -0.0313 -0.5270 -0.2736 13924TIP3 H212672 8.979 5.523 13.224 1.5876 -1.4607 0.4282 13925TIP3 OH212673 9.205 10.044 5.125 -0.1331 -0.4380 -0.1652 13925TIP3 H112674 9.128 10.011 5.171 -0.0073 -0.0286 0.3380 13925TIP3 H212675 9.274 9.981 5.145 -0.0584 -0.2173 0.2638 13926TIP3 OH212676 9.434 7.321 12.649 -0.0074 0.3526 -0.4006 13926TIP3 H112677 9.388 7.404 12.654 0.0369 0.3477 0.1240 13926TIP3 H212678 9.522 7.343 12.618 -0.3782 0.3515 -1.5000 13927TIP3 OH212679 2.709 1.966 1.474 -0.1053 0.1566 -0.3992 13927TIP3 H112680 2.662 1.998 1.551 -2.3152 -0.4704 -1.4115 13927TIP3 H212681 2.693 2.033 1.406 -0.2803 -0.4801 -0.9993 13928TIP3 OH212682 2.244 8.727 2.115 0.4081 -0.0874 -0.2850 13928TIP3 H112683 2.166 8.722 2.170 0.2318 1.9789 -0.2826 13928TIP3 H212684 2.309 8.676 2.162 -0.5481 -0.7159 0.4038 13929TIP3 OH212685 10.143 2.248 0.980 -0.3430 0.5183 -0.7526 13929TIP3 H112686 10.181 2.173 0.935 1.6962 1.5036 -0.8065 13929TIP3 H212687 10.212 2.315 0.977 -0.4060 0.9539 3.0187 13930TIP3 OH212688 0.279 0.884 15.113 -0.0157 0.6688 -0.0859 13930TIP3 H112689 0.351 0.842 15.160 1.4379 1.5585 -1.4418 13930TIP3 H212690 0.244 0.947 15.176 -0.5385 -0.6868 1.0542 13931TIP3 OH212691 5.085 0.101 0.106 -0.2521 -0.3252 1.0686 13931TIP3 H112692 5.057 0.087 0.015 -1.3573 -0.4389 1.4026 13931TIP3 H212693 5.162 0.046 0.117 -2.5975 -3.8397 1.4173 13932TIP3 OH212694 4.876 0.476 2.418 -0.1648 0.2171 -0.1171 13932TIP3 H112695 4.843 0.395 2.380 1.1988 -0.4362 0.0288 13932TIP3 H212696 4.967 0.481 2.388 1.1541 -0.5610 3.3400 13933TIP3 OH212697 8.217 5.242 1.945 -0.4905 0.4399 0.9732 13933TIP3 H112698 8.127 5.275 1.940 -0.1901 1.0907 -1.2441 13933TIP3 H212699 8.269 5.319 1.969 -0.2950 0.6051 0.0641 13934TIP3 OH212700 2.456 6.935 11.265 0.9673 0.4612 -0.4431 13934TIP3 H112701 2.474 6.906 11.355 -2.5521 -2.8689 -0.5427 13934TIP3 H212702 2.455 7.030 11.271 3.6241 0.4918 2.3367 13935TIP3 OH212703 9.776 5.456 2.104 -0.1867 -0.6437 0.1429 13935TIP3 H112704 9.855 5.484 2.059 -1.0428 0.1799 -0.8923 13935TIP3 H212705 9.760 5.366 2.074 0.9109 -1.2214 1.1810 13936TIP3 OH212706 10.380 3.477 5.938 0.5758 -0.1910 -0.0274 13936TIP3 H112707 10.327 3.530 5.879 0.4224 -1.7213 -1.3308 13936TIP3 H212708 10.318 3.421 5.984 1.0002 -2.9157 -2.4985 13937TIP3 OH212709 3.970 9.583 3.252 -0.4471 0.1346 0.2226 13937TIP3 H112710 3.949 9.676 3.259 -2.0548 -0.3059 2.0987 13937TIP3 H212711 3.915 9.540 3.317 -0.6481 -2.2960 -1.3769 13938TIP3 OH212712 9.895 3.460 3.860 0.0453 -0.1335 0.0345 13938TIP3 H112713 9.973 3.505 3.891 -1.0707 0.9187 1.5239 13938TIP3 H212714 9.822 3.517 3.889 -1.2721 -1.2576 -0.9454 13939TIP3 OH212715 7.066 8.850 2.657 -0.6150 0.1790 -0.1743 13939TIP3 H112716 7.025 8.770 2.626 -0.0199 1.3143 -4.6542 13939TIP3 H212717 7.155 8.824 2.680 -0.6944 -0.5943 -0.6968 13940TIP3 OH212718 1.389 10.022 14.871 -0.1235 0.7244 0.2268 13940TIP3 H112719 1.297 10.007 14.847 0.1966 -2.1837 0.4017 13940TIP3 H212720 1.385 10.066 14.956 -1.3453 0.6273 0.2428 13941TIP3 OH212721 4.652 9.761 0.366 -0.4096 0.5098 -0.3845 13941TIP3 H112722 4.605 9.679 0.385 -1.3779 1.1915 0.2435 13941TIP3 H212723 4.712 9.772 0.440 -0.0621 0.2289 -0.6177 13942TIP3 OH212724 9.428 3.017 10.505 0.4136 0.0974 0.5807 13942TIP3 H112725 9.428 2.947 10.570 -1.7601 0.2942 0.8776 13942TIP3 H212726 9.421 3.097 10.557 -3.0750 0.1931 0.2326 13943TIP3 OH212727 6.536 8.938 11.846 -0.6582 0.5594 -0.3080 13943TIP3 H112728 6.554 8.902 11.932 1.4305 -0.9792 -1.2926 13943TIP3 H212729 6.440 8.937 11.839 -0.8200 -0.6436 1.4313 13944TIP3 OH212730 7.409 10.196 0.433 0.1765 0.6534 -0.4843 13944TIP3 H112731 7.386 10.127 0.495 2.1590 1.1202 0.8714 13944TIP3 H212732 7.325 10.226 0.398 -0.8104 -1.5537 -0.1671 13945TIP3 OH212733 4.508 2.937 12.963 -0.5952 0.2556 -0.3772 13945TIP3 H112734 4.506 2.873 13.033 1.5969 -1.2917 -1.6176 13945TIP3 H212735 4.487 3.020 13.005 -0.7713 -0.8331 1.8001 13946TIP3 OH212736 7.004 5.803 11.844 0.5729 -0.6844 -0.0973 13946TIP3 H112737 7.008 5.808 11.749 -0.9882 -0.9242 -0.2019 13946TIP3 H212738 7.036 5.715 11.865 -0.5507 -1.2181 -0.5363 13947TIP3 OH212739 10.194 2.306 3.097 -0.4770 -0.1644 0.6830 13947TIP3 H112740 10.109 2.263 3.092 -0.1608 -0.7518 0.2339 13947TIP3 H212741 10.176 2.388 3.142 -1.3198 -0.1783 0.3950 13948TIP3 OH212742 11.213 5.224 0.751 -0.0372 0.6019 0.0228 13948TIP3 H112743 11.233 5.314 0.728 0.0778 -0.1350 -3.3400 13948TIP3 H212744 11.226 5.175 0.669 -3.1130 -1.9676 0.8590 13949TIP3 OH212745 8.435 3.915 1.328 0.3800 0.6091 -0.1534 13949TIP3 H112746 8.413 3.846 1.391 2.2331 2.0124 2.2538 13949TIP3 H212747 8.351 3.950 1.300 -0.5440 -1.1409 0.3097 13950TIP3 OH212748 5.216 8.616 14.522 0.6119 -0.8761 -0.4978 13950TIP3 H112749 5.251 8.531 14.546 -1.9946 -2.6167 -2.2573 13950TIP3 H212750 5.264 8.641 14.443 -0.3143 -2.0491 -1.4758 13951TIP3 OH212751 6.378 11.785 13.017 0.4475 -0.1381 -0.0801 13951TIP3 H112752 6.381 11.870 12.974 2.0104 -1.0924 -2.0463 13951TIP3 H212753 6.456 11.784 13.074 0.8464 -0.5142 -0.6262 13952TIP3 OH212754 2.635 2.201 13.578 -0.2070 0.3469 0.0118 13952TIP3 H112755 2.664 2.151 13.654 0.9502 -1.2273 -1.3970 13952TIP3 H212756 2.693 2.277 13.575 0.5560 -0.2263 0.0152 13953TIP3 OH212757 10.542 9.508 2.767 -0.1152 -0.4789 0.0796 13953TIP3 H112758 10.476 9.502 2.698 -0.1434 -0.0324 0.0646 13953TIP3 H212759 10.625 9.511 2.720 -0.0516 -1.4440 0.1106 13954TIP3 OH212760 10.168 5.712 3.953 0.2906 -0.7446 0.1915 13954TIP3 H112761 10.226 5.665 3.894 -0.0332 -1.3146 0.3146 13954TIP3 H212762 10.219 5.723 4.033 0.4143 -0.7845 0.1191 13955TIP3 OH212763 9.490 8.423 3.642 -0.0028 -0.2710 -0.1271 13955TIP3 H112764 9.457 8.334 3.653 0.9232 -0.5807 0.2699 13955TIP3 H212765 9.458 8.471 3.718 1.4890 -0.9034 0.9544 13956TIP3 OH212766 5.655 3.766 0.909 -0.5270 -0.4599 -0.4633 13956TIP3 H112767 5.654 3.859 0.932 -0.9923 -0.1970 -1.4973 13956TIP3 H212768 5.585 3.728 0.963 -0.5263 -0.1608 -0.2495 13957TIP3 OH212769 8.506 10.365 14.279 -0.2814 -0.6951 0.7619 13957TIP3 H112770 8.485 10.275 14.306 0.4147 -0.7849 1.0430 13957TIP3 H212771 8.560 10.353 14.201 -3.6891 -0.4113 -1.8485 13958TIP3 OH212772 6.241 3.510 2.588 -0.0509 0.6161 0.7959 13958TIP3 H112773 6.217 3.435 2.532 -0.8575 0.8937 0.7554 13958TIP3 H212774 6.335 3.519 2.576 0.0080 -0.2042 0.5583 13959TIP3 OH212775 0.320 1.072 3.691 -0.1758 -0.1471 0.6336 13959TIP3 H112776 0.249 1.055 3.629 2.0900 -0.1705 -2.1290 13959TIP3 H212777 0.376 0.995 3.685 2.1826 1.5441 -0.3929 13960TIP3 OH212778 9.531 11.484 3.655 0.1102 0.4369 0.1729 13960TIP3 H112779 9.493 11.449 3.735 0.9272 -2.0471 -0.4379 13960TIP3 H212780 9.478 11.561 3.635 -3.2453 -1.5895 0.4931 13961TIP3 OH212781 10.480 7.231 11.066 0.2744 -0.0831 -0.4686 13961TIP3 H112782 10.444 7.180 11.139 2.3958 0.1718 0.8382 13961TIP3 H212783 10.505 7.315 11.105 1.9741 -0.1496 -1.3284 13962TIP3 OH212784 1.567 4.365 3.303 0.2047 -0.5657 -0.3614 13962TIP3 H112785 1.605 4.299 3.361 0.0099 -0.1577 0.2435 13962TIP3 H212786 1.568 4.324 3.216 1.0464 -0.9659 -0.1810 13963TIP3 OH212787 9.952 4.836 10.279 0.0490 -0.2146 0.3003 13963TIP3 H112788 9.896 4.814 10.205 0.6478 -2.4385 0.4291 13963TIP3 H212789 10.041 4.835 10.244 0.1751 1.4978 0.4854 13964TIP3 OH212790 8.206 0.993 2.866 -0.1872 0.1202 -0.4781 13964TIP3 H112791 8.233 0.941 2.790 -0.0629 -0.9468 0.2631 13964TIP3 H212792 8.207 1.083 2.836 0.2741 -0.2511 -1.6178 13965TIP3 OH212793 8.774 5.811 14.473 0.4858 -0.3427 -0.3431 13965TIP3 H112794 8.835 5.749 14.514 0.0875 -1.1838 -0.9852 13965TIP3 H212795 8.703 5.756 14.439 -0.1374 0.5230 -0.4846 13966TIP3 OH212796 4.495 5.211 10.356 0.2157 0.6361 0.7244 13966TIP3 H112797 4.582 5.244 10.378 0.0421 0.3524 1.9580 13966TIP3 H212798 4.503 5.179 10.266 2.1074 -1.6042 1.5597 13967TIP3 OH212799 10.983 4.536 0.117 -0.4677 0.3845 0.4176 13967TIP3 H112800 10.923 4.565 0.048 0.4363 1.4600 0.0543 13967TIP3 H212801 11.069 4.535 0.075 0.3757 2.6378 1.9080 13968TIP3 OH212802 8.150 9.596 14.083 -0.4194 0.0169 0.2005 13968TIP3 H112803 8.170 9.504 14.068 0.9280 0.2872 0.1262 13968TIP3 H212804 8.123 9.601 14.175 1.0632 -0.2540 0.6841 13969TIP3 OH212805 7.294 4.594 10.774 -0.0394 -0.5527 0.4905 13969TIP3 H112806 7.270 4.682 10.803 -0.9382 -0.7982 0.5208 13969TIP3 H212807 7.369 4.570 10.828 1.0572 0.7037 -0.4244 13970TIP3 OH212808 7.077 3.172 10.703 0.4190 -0.2485 -0.3078 13970TIP3 H112809 7.010 3.161 10.636 -2.0371 -0.6560 2.0272 13970TIP3 H212810 7.092 3.267 10.706 -2.5975 0.3247 1.2189 13971TIP3 OH212811 7.740 0.801 3.651 -0.2653 -0.5795 0.4267 13971TIP3 H112812 7.801 0.809 3.724 1.5071 1.4812 -1.1375 13971TIP3 H212813 7.792 0.758 3.582 -1.5119 -1.3696 -0.0577 13972TIP3 OH212814 10.803 10.269 11.935 -0.7661 0.2164 0.0260 13972TIP3 H112815 10.859 10.255 12.011 1.4120 1.3664 -1.2673 13972TIP3 H212816 10.756 10.351 11.954 -0.5621 0.2667 0.3157 13973TIP3 OH212817 7.364 3.193 14.282 -0.0363 0.1920 -0.0390 13973TIP3 H112818 7.292 3.193 14.345 -0.0004 1.0296 0.0244 13973TIP3 H212819 7.327 3.234 14.204 0.4218 0.8518 0.0755 13974TIP3 OH212820 2.063 10.578 13.641 -0.9151 -0.3565 0.2089 13974TIP3 H112821 2.000 10.644 13.672 -0.4790 0.2912 -0.2455 13974TIP3 H212822 2.009 10.512 13.597 -1.2943 0.1275 -0.0683 13975TIP3 OH212823 3.955 8.622 2.833 0.1963 -0.6885 0.4198 13975TIP3 H112824 3.982 8.691 2.772 -2.3663 0.4582 0.4566 13975TIP3 H212825 3.926 8.670 2.911 0.2619 -1.9544 1.2526 13976TIP3 OH212826 8.768 2.762 2.012 0.5223 0.4953 0.5660 13976TIP3 H112827 8.814 2.701 2.071 0.1165 0.2763 0.6572 13976TIP3 H212828 8.677 2.761 2.042 0.2178 0.0533 -0.3259 13977TIP3 OH212829 0.286 2.698 4.192 0.4179 0.3194 -0.1325 13977TIP3 H112830 0.362 2.639 4.193 0.2000 -0.1239 3.0411 13977TIP3 H212831 0.305 2.762 4.260 -1.5419 0.8884 -0.0532 13978TIP3 OH212832 6.866 0.355 14.879 0.8780 -0.3555 -0.5115 13978TIP3 H112833 6.790 0.306 14.849 1.8403 0.0522 -4.0126 13978TIP3 H212834 6.844 0.447 14.862 0.6642 0.2091 2.2611 13979TIP3 OH212835 4.571 6.546 6.123 0.1080 0.2513 0.3427 13979TIP3 H112836 4.547 6.630 6.161 -1.7685 0.3993 -1.0117 13979TIP3 H212837 4.487 6.505 6.101 0.9632 -2.0272 1.0276 13980TIP3 OH212838 4.586 2.719 1.807 0.1192 -0.1014 0.5494 13980TIP3 H112839 4.537 2.667 1.743 -1.5722 0.1496 1.5749 13980TIP3 H212840 4.523 2.784 1.838 1.1679 0.3496 1.8143 13981TIP3 OH212841 3.286 10.074 13.104 -0.6140 -0.3670 -0.9303 13981TIP3 H112842 3.324 10.011 13.166 0.7876 -1.4380 -2.7733 13981TIP3 H212843 3.253 10.145 13.159 1.1809 -0.9419 1.0116 13982TIP3 OH212844 6.450 5.048 1.177 0.3409 0.2130 -0.1535 13982TIP3 H112845 6.537 5.048 1.216 0.5545 1.0204 -0.5929 13982TIP3 H212846 6.401 4.983 1.226 1.3089 -0.5358 -0.1583 13983TIP3 OH212847 7.272 0.116 1.425 -0.0791 -0.4989 0.1076 13983TIP3 H112848 7.335 0.045 1.434 1.0465 0.3928 -0.4336 13983TIP3 H212849 7.206 0.098 1.491 0.8461 -1.3765 0.8294 13984TIP3 OH212850 5.709 1.573 14.005 -0.2533 -0.2465 0.0326 13984TIP3 H112851 5.686 1.642 14.067 -1.4185 0.9196 -1.6070 13984TIP3 H212852 5.761 1.618 13.938 -1.9581 -0.6526 -1.6489 13985TIP3 OH212853 2.794 0.317 13.645 -0.3426 -0.4750 -0.5922 13985TIP3 H112854 2.872 0.294 13.696 -0.9786 -0.4695 0.4125 13985TIP3 H212855 2.778 0.240 13.591 0.8935 -0.1176 -1.5116 13986TIP3 OH212856 0.792 0.524 11.149 0.0763 -0.6559 0.1570 13986TIP3 H112857 0.779 0.432 11.172 1.3784 -0.8542 0.1917 13986TIP3 H212858 0.719 0.570 11.190 -2.2763 -1.9714 -2.2199 13987TIP3 OH212859 9.840 3.876 9.218 1.5605 -0.3987 0.1112 13987TIP3 H112860 9.767 3.860 9.157 -1.5194 0.3889 3.2702 13987TIP3 H212861 9.862 3.968 9.205 0.8082 -0.1892 0.2925 13988TIP3 OH212862 11.010 7.917 12.066 0.3341 -0.7385 -0.6132 13988TIP3 H112863 10.980 7.827 12.080 2.0819 -1.3758 -0.6114 13988TIP3 H212864 11.030 7.949 12.154 -1.0809 -0.0257 -0.5349 13989TIP3 OH212865 8.306 4.725 3.934 0.3182 -0.1799 0.4466 13989TIP3 H112866 8.400 4.719 3.949 0.8993 2.1626 -1.5800 13989TIP3 H212867 8.291 4.668 3.858 0.2375 0.0095 0.3207 13990TIP3 OH212868 10.095 3.601 3.956 -0.2583 0.2638 -0.1722 13990TIP3 H112869 10.165 3.544 3.988 0.5544 1.4403 0.2178 13990TIP3 H212870 10.077 3.660 4.029 -1.6114 0.0436 -0.3067 13991TIP3 OH212871 1.502 11.177 11.162 -0.0339 -0.3388 -0.6492 13991TIP3 H112872 1.530 11.134 11.244 -0.4052 3.0966 1.4557 13991TIP3 H212873 1.419 11.136 11.141 0.9870 -2.6625 -0.4901 13992TIP3 OH212874 0.330 3.755 12.087 -0.0650 0.5646 0.3708 13992TIP3 H112875 0.423 3.733 12.084 -0.2000 0.0841 -0.8873 13992TIP3 H212876 0.310 3.786 11.999 -1.3233 -0.2704 0.3433 13993TIP3 OH212877 8.597 1.862 14.811 -0.2815 0.2933 -0.0469 13993TIP3 H112878 8.588 1.913 14.730 1.4240 0.1662 -0.3431 13993TIP3 H212879 8.613 1.928 14.879 -1.2734 0.3651 0.1356 13994TIP3 OH212880 2.712 11.030 11.320 -0.2546 -0.0060 0.0295 13994TIP3 H112881 2.683 10.949 11.278 -1.2709 -0.7737 2.1166 13994TIP3 H212882 2.682 11.023 11.410 2.3746 1.2930 1.1172 13995TIP3 OH212883 2.756 0.929 13.652 0.1230 0.2057 -0.0532 13995TIP3 H112884 2.694 1.000 13.639 -2.0746 -1.4670 0.5405 13995TIP3 H212885 2.756 0.881 13.569 0.9098 0.4034 -0.1693 13996TIP3 OH212886 4.773 10.121 14.159 -0.8040 0.7128 -0.6985 13996TIP3 H112887 4.730 10.139 14.075 -0.1131 0.5565 -1.0868 13996TIP3 H212888 4.710 10.065 14.206 -0.4764 -0.6153 -1.7954 13997TIP3 OH212889 0.166 9.835 12.575 -0.4206 -0.6088 0.2199 13997TIP3 H112890 0.165 9.842 12.479 -1.5560 -2.1617 0.0795 13997TIP3 H212891 0.120 9.753 12.593 1.8664 -1.6236 1.9981 13998TIP3 OH212892 8.021 1.306 12.524 -0.0688 0.0312 0.3573 13998TIP3 H112893 8.087 1.359 12.479 0.6976 -0.3237 1.0306 13998TIP3 H212894 7.946 1.364 12.535 1.0894 1.3082 1.9290 13999TIP3 OH212895 5.092 11.313 9.504 -0.2927 -0.0259 -0.3692 13999TIP3 H112896 5.186 11.329 9.513 -0.4107 -0.1225 1.4944 13999TIP3 H212897 5.073 11.247 9.571 -1.8437 0.7003 -0.0606 14000TIP3 OH212898 2.010 8.181 1.309 0.7261 0.1644 0.2935 14000TIP3 H112899 2.017 8.256 1.369 -0.6935 0.7241 -0.1995 14000TIP3 H212900 1.955 8.118 1.355 -0.5537 0.6886 -0.4694 14001TIP3 OH212901 0.984 5.935 3.914 0.6474 0.1879 -0.1340 14001TIP3 H112902 0.930 6.004 3.952 0.8952 0.2614 0.0924 14001TIP3 H212903 0.967 5.940 3.820 0.5785 0.4860 -0.1060 14002TIP3 OH212904 7.963 5.387 3.431 -0.5927 0.0643 -0.3483 14002TIP3 H112905 8.008 5.448 3.372 -2.2570 1.2759 -0.4314 14002TIP3 H212906 7.919 5.325 3.372 -2.5691 1.5007 -0.4726 14003TIP3 OH212907 0.149 6.002 3.273 0.2539 0.2576 0.1210 14003TIP3 H112908 0.060 6.025 3.244 -0.5486 -2.4766 0.0879 14003TIP3 H212909 0.136 5.928 3.332 2.5737 -0.5585 -0.3065 14004TIP3 OH212910 7.640 1.470 14.537 0.3667 -0.3269 -0.3827 14004TIP3 H112911 7.569 1.508 14.589 -0.0100 -3.7065 1.8709 14004TIP3 H212912 7.707 1.539 14.534 -1.2689 1.4323 1.1547 14005TIP3 OH212913 5.256 0.873 10.790 0.0228 -0.6287 -0.1047 14005TIP3 H112914 5.180 0.893 10.844 -1.2053 -2.2423 -1.1251 14005TIP3 H212915 5.329 0.866 10.852 -0.6067 1.0450 0.8814 14006TIP3 OH212916 6.173 8.096 12.706 -0.5454 0.1888 -0.1311 14006TIP3 H112917 6.152 8.169 12.649 -0.6139 1.0343 0.9559 14006TIP3 H212918 6.162 8.018 12.651 0.5527 1.0402 -1.5874 14007TIP3 OH212919 7.009 2.618 5.022 -0.0534 0.1810 -0.3284 14007TIP3 H112920 7.043 2.626 5.111 2.6081 -1.6574 -1.0392 14007TIP3 H212921 6.990 2.525 5.012 -1.3740 0.5297 -1.3706 14008TIP3 OH212922 1.179 7.490 10.713 -0.3511 -0.1277 0.2627 14008TIP3 H112923 1.140 7.402 10.713 -1.2914 0.2754 0.7932 14008TIP3 H212924 1.126 7.539 10.650 0.8796 -0.2222 -0.8932 14009TIP3 OH212925 6.743 1.169 12.695 0.3633 -0.0817 -0.1398 14009TIP3 H112926 6.699 1.238 12.744 1.9980 0.7756 0.1955 14009TIP3 H212927 6.729 1.192 12.603 1.0623 0.8428 -0.0326 14010TIP3 OH212928 5.065 1.632 15.018 0.2994 -0.7657 0.0647 14010TIP3 H112929 5.049 1.538 15.005 -1.7738 -0.1570 -2.6840 14010TIP3 H212930 4.984 1.665 15.055 1.1305 -0.0693 1.3061 14011TIP3 OH212931 2.455 10.870 9.831 -0.3357 -0.4205 0.2658 14011TIP3 H112932 2.425 10.934 9.896 0.7233 1.8161 -1.2954 14011TIP3 H212933 2.396 10.883 9.756 2.3409 1.9500 -1.7067 14012TIP3 OH212934 4.177 4.831 11.153 0.3411 0.2059 0.3228 14012TIP3 H112935 4.166 4.843 11.059 0.9281 -2.3141 -0.1180 14012TIP3 H212936 4.095 4.862 11.191 -0.0025 0.9994 -1.0151 14013TIP3 OH212937 9.944 4.343 9.992 -0.0517 0.4411 -0.0195 14013TIP3 H112938 9.848 4.348 9.999 -0.1440 -1.4277 0.5268 14013TIP3 H212939 9.974 4.420 10.041 -1.2558 0.6714 0.4154 14014TIP3 OH212940 3.574 5.754 1.592 -1.0532 -0.2509 0.2171 14014TIP3 H112941 3.482 5.764 1.567 -1.1693 -0.9600 0.3536 14014TIP3 H212942 3.572 5.705 1.674 -0.4976 -2.0903 -0.8039 14015TIP3 OH212943 7.712 8.507 10.463 0.4782 -0.1440 0.1429 14015TIP3 H112944 7.718 8.412 10.455 0.9121 -0.0918 -0.2188 14015TIP3 H212945 7.788 8.540 10.415 0.0517 0.4034 -0.1765 14016TIP3 OH212946 2.823 0.177 3.469 -0.1337 -0.0647 0.2352 14016TIP3 H112947 2.897 0.229 3.498 -0.5009 0.6327 -0.0614 14016TIP3 H212948 2.769 0.165 3.547 -0.3215 0.4616 0.1886 14017TIP3 OH212949 11.740 7.793 4.723 -0.2984 -0.1733 -0.1184 14017TIP3 H112950 11.659 7.742 4.720 -0.1562 -0.4717 0.8997 14017TIP3 H212951 11.809 7.729 4.706 -0.1789 -0.1731 0.3591 14018TIP3 OH212952 10.410 1.188 14.281 0.8549 -0.1141 0.0283 14018TIP3 H112953 10.456 1.158 14.359 0.7824 1.1126 0.5635 14018TIP3 H212954 10.434 1.125 14.213 1.5015 -0.7792 0.8559 14019TIP3 OH212955 2.735 0.075 1.781 -0.4268 -0.1876 -0.3550 14019TIP3 H112956 2.767 0.115 1.862 -1.4265 -1.5692 0.7876 14019TIP3 H212957 2.670 0.011 1.811 -1.9237 0.3094 -2.3620 14020TIP3 OH212958 6.332 8.754 14.716 -0.2154 0.4396 0.3729 14020TIP3 H112959 6.324 8.682 14.653 0.2151 -0.6947 1.5575 14020TIP3 H212960 6.349 8.710 14.800 0.0650 1.9348 1.1295 14021TIP3 OH212961 4.021 10.249 11.731 0.1382 0.4483 -0.0774 14021TIP3 H112962 3.977 10.266 11.648 -0.1500 1.9385 0.3543 14021TIP3 H212963 3.968 10.181 11.773 -0.2741 0.3946 -0.6751 14022TIP3 OH212964 5.004 3.322 11.308 0.1520 -0.4838 0.1279 14022TIP3 H112965 4.995 3.227 11.318 -0.1247 -0.4939 -0.2110 14022TIP3 H212966 4.919 3.352 11.277 0.7182 -0.3466 -1.3917 14023TIP3 OH212967 9.396 7.925 2.313 -0.0341 0.1059 0.3351 14023TIP3 H112968 9.435 8.010 2.332 0.4406 -0.1698 0.6287 14023TIP3 H212969 9.389 7.922 2.218 2.2414 -0.5045 0.1336 14024TIP3 OH212970 3.337 5.993 0.278 -0.4214 0.5350 -0.1368 14024TIP3 H112971 3.284 6.021 0.353 0.7957 0.7580 0.6751 14024TIP3 H212972 3.326 6.063 0.214 -1.7939 0.1515 -0.3599 14025TIP3 OH212973 9.934 7.519 10.603 -0.0728 -0.5769 0.7075 14025TIP3 H112974 9.981 7.517 10.686 -0.2443 3.2813 1.0534 14025TIP3 H212975 10.002 7.536 10.537 -0.4361 1.0464 0.7137 14026TIP3 OH212976 8.079 0.191 15.191 0.7072 -0.4521 0.1579 14026TIP3 H112977 8.100 0.268 15.244 -0.7205 -0.0698 0.2242 14026TIP3 H212978 8.002 0.154 15.233 1.1241 -1.6778 -0.1353 14027TIP3 OH212979 1.259 7.388 11.052 -0.4175 -0.5615 0.2454 14027TIP3 H112980 1.238 7.294 11.050 -1.2894 -0.3747 0.3962 14027TIP3 H212981 1.352 7.392 11.030 -0.6498 -1.3785 -0.9855 14028TIP3 OH212982 6.499 4.569 11.432 -0.7023 -0.3999 0.2117 14028TIP3 H112983 6.553 4.500 11.472 -2.6917 -1.9459 0.4027 14028TIP3 H212984 6.409 4.542 11.449 -1.5755 1.5645 -0.9354 14029TIP3 OH212985 2.304 1.462 5.094 -0.1932 0.4292 -0.3000 14029TIP3 H112986 2.395 1.435 5.102 0.0323 1.2444 -0.0059 14029TIP3 H212987 2.308 1.544 5.044 -0.8462 -0.0083 -1.1033 14030TIP3 OH212988 4.296 8.805 11.572 -0.0851 -0.5720 0.3205 14030TIP3 H112989 4.237 8.745 11.526 -0.9525 -1.0416 1.9401 14030TIP3 H212990 4.360 8.831 11.507 0.2302 -3.1343 -0.5272 14031TIP3 OH212991 9.028 6.473 11.394 0.5554 0.3226 0.6596 14031TIP3 H112992 8.979 6.493 11.314 -0.6249 -3.4715 0.2837 14031TIP3 H212993 8.962 6.465 11.462 0.8088 -2.2755 0.6919 14032TIP3 OH212994 8.527 10.056 12.666 -0.1572 -0.2217 0.0856 14032TIP3 H112995 8.478 10.037 12.586 0.0159 -0.5037 0.0428 14032TIP3 H212996 8.462 10.054 12.736 -0.1370 -1.0657 0.0921 14033TIP3 OH212997 5.377 6.797 5.330 -0.3891 0.3296 0.2465 14033TIP3 H112998 5.299 6.819 5.278 -0.6326 -1.1071 -0.0637 14033TIP3 H212999 5.409 6.716 5.289 -0.4119 -0.6911 2.1435 14034TIP3 OH213000 7.376 3.850 12.716 -0.2059 0.2189 -0.1501 14034TIP3 H113001 7.375 3.781 12.784 2.8194 -0.4095 -0.5993 14034TIP3 H213002 7.409 3.927 12.762 1.3870 -0.0815 -0.7273 14035TIP3 OH213003 2.606 0.487 10.380 0.7413 0.3019 0.2339 14035TIP3 H113004 2.615 0.562 10.438 -1.7971 0.9131 -0.0243 14035TIP3 H213005 2.546 0.428 10.426 2.1710 -1.3163 0.1446 14036TIP3 OH213006 9.554 11.403 10.621 0.2598 -0.3510 -0.4757 14036TIP3 H113007 9.553 11.308 10.613 -3.1289 -0.3028 -1.9757 14036TIP3 H213008 9.555 11.436 10.531 0.1068 1.0061 -0.0115 14037TIP3 OH213009 4.723 1.603 10.148 -0.2777 0.4845 0.1165 14037TIP3 H113010 4.776 1.560 10.081 -0.0856 0.7960 0.0655 14037TIP3 H213011 4.638 1.615 10.107 0.0462 1.3149 -0.3268 14038TIP3 OH213012 3.963 1.430 2.253 -0.6081 0.5087 -0.7052 14038TIP3 H113013 3.910 1.371 2.307 2.0962 -2.1848 -0.8069 14038TIP3 H213014 3.917 1.432 2.169 -1.3861 -0.4951 -0.3340 14039TIP3 OH213015 2.995 4.768 13.148 0.3962 -0.0631 0.3412 14039TIP3 H113016 3.089 4.785 13.141 0.5799 -0.9945 0.4534 14039TIP3 H213017 2.962 4.839 13.204 1.5571 -1.3355 2.8311 14040TIP3 OH213018 4.398 7.959 10.706 -0.3012 0.7677 0.3515 14040TIP3 H113019 4.398 7.912 10.622 0.6097 -0.0447 0.7979 14040TIP3 H213020 4.489 7.983 10.720 0.1311 -1.7324 2.5393 14041TIP3 OH213021 6.604 0.200 12.385 0.1262 -0.4203 0.2615 14041TIP3 H113022 6.651 0.117 12.374 -0.5414 -0.4638 -3.9319 14041TIP3 H213023 6.650 0.262 12.329 -1.7281 0.9437 0.1347 14042TIP3 OH213024 11.419 11.972 13.679 0.8058 0.4430 0.2158 14042TIP3 H113025 11.500 11.979 13.629 0.5685 -0.0906 -0.2586 14042TIP3 H213026 11.370 11.902 13.636 0.0170 0.8715 0.3874 14043TIP3 OH213027 4.565 10.417 3.634 0.2680 -0.5485 0.3129 14043TIP3 H113028 4.580 10.353 3.565 1.9888 -0.3055 0.4054 14043TIP3 H213029 4.556 10.366 3.714 -0.4400 -0.7689 0.0934 14044TIP3 OH213030 11.520 9.467 10.667 0.4103 0.1817 0.3141 14044TIP3 H113031 11.504 9.486 10.759 -0.0538 -2.8952 0.9655 14044TIP3 H213032 11.615 9.463 10.658 0.5681 2.7439 0.0484 14045TIP3 OH213033 0.609 2.181 0.472 0.4351 -0.0159 -0.1397 14045TIP3 H113034 0.560 2.108 0.511 1.1828 0.6758 2.2350 14045TIP3 H213035 0.698 2.171 0.507 0.5554 1.9990 0.2157 14046TIP3 OH213036 0.840 9.463 2.354 -0.2767 -0.1679 0.3201 14046TIP3 H113037 0.921 9.497 2.316 -1.4518 -0.5315 -2.7855 14046TIP3 H213038 0.771 9.493 2.295 -2.5007 0.2691 2.9280 14047TIP3 OH213039 5.144 3.785 3.727 0.0115 -0.5263 0.4757 14047TIP3 H113040 5.076 3.730 3.766 -0.2573 -0.3073 0.3095 14047TIP3 H213041 5.103 3.825 3.651 -0.5497 1.8303 1.9377 14048TIP3 OH213042 6.536 12.096 9.787 0.7046 -0.3380 -0.0137 14048TIP3 H113043 6.576 12.061 9.708 0.7262 1.9310 -1.0909 14048TIP3 H213044 6.480 0.044 9.756 1.0987 0.9602 2.0562 14049TIP3 OH213045 11.215 0.314 11.903 -0.1699 0.0872 -0.2664 14049TIP3 H113046 11.152 0.384 11.915 0.3882 1.0037 -2.3575 14049TIP3 H213047 11.172 0.252 11.845 0.2596 -0.0642 -0.4293 14050TIP3 OH213048 7.953 8.904 10.697 -0.4118 0.3268 0.2586 14050TIP3 H113049 7.951 8.974 10.632 -0.2540 -0.4928 -0.6520 14050TIP3 H213050 7.864 8.868 10.696 -0.1539 -0.3236 -0.2363 14051TIP3 OH213051 8.620 7.471 10.308 -0.5115 0.3984 -0.5604 14051TIP3 H113052 8.652 7.463 10.398 -1.7431 1.9786 0.0537 14051TIP3 H213053 8.688 7.521 10.263 0.0534 -0.2942 -0.5002 14052TIP3 OH213054 3.729 2.620 1.072 -0.1839 -0.1116 -0.1120 14052TIP3 H113055 3.809 2.659 1.107 0.2584 -0.2659 -0.9309 14052TIP3 H213056 3.699 2.562 1.142 0.7255 -0.4834 -0.0113 14053TIP3 OH213057 11.163 9.920 12.346 0.6054 0.1598 -0.3975 14053TIP3 H113058 11.110 9.987 12.388 0.3399 0.0100 -0.4895 14053TIP3 H213059 11.247 9.963 12.329 0.7530 0.1797 0.3862 14054TIP3 OH213060 10.458 8.495 4.131 -0.2601 -0.2956 -0.0361 14054TIP3 H113061 10.465 8.401 4.112 -1.9739 -0.7748 1.4548 14054TIP3 H213062 10.480 8.503 4.223 -0.0556 0.7897 -0.1659 14055TIP3 OH213063 9.059 8.090 12.003 0.3862 -0.3899 0.0025 14055TIP3 H113064 9.070 8.125 12.091 -0.2659 1.6533 -0.6841 14055TIP3 H213065 8.966 8.066 11.998 0.6754 -1.6370 0.2325 14056TIP3 OH213066 1.730 2.718 3.662 0.0519 0.0288 0.4491 14056TIP3 H113067 1.744 2.807 3.629 0.9510 -0.0211 0.6965 14056TIP3 H213068 1.636 2.703 3.650 -0.1239 1.0461 0.4975 14057TIP3 OH213069 7.682 9.165 3.727 -0.3625 0.5239 0.2146 14057TIP3 H113070 7.751 9.183 3.792 0.7731 -1.2370 -0.4209 14057TIP3 H213071 7.677 9.245 3.675 1.5784 0.5309 -0.0318 14058TIP3 OH213072 2.473 6.968 13.262 -0.5005 0.7269 0.8677 14058TIP3 H113073 2.500 7.020 13.339 -0.0441 0.7648 0.6877 14058TIP3 H213074 2.463 7.032 13.192 -0.4692 0.6392 0.7831 14059TIP3 OH213075 11.802 0.768 4.944 -0.0592 -0.1440 0.2916 14059TIP3 H113076 11.775 0.790 5.034 -1.4843 0.4348 -0.2484 14059TIP3 H213077 11.735 0.808 4.889 1.2256 0.2014 -1.0892 14060TIP3 OH213078 8.116 6.894 11.687 -0.4676 -0.2580 0.3769 14060TIP3 H113079 8.124 6.874 11.594 -0.4777 -0.8921 0.5055 14060TIP3 H213080 8.044 6.957 11.692 -0.7772 -0.5769 -0.0021 14061TIP3 OH213081 1.103 11.449 3.909 -0.1590 -0.3749 0.4699 14061TIP3 H113082 1.010 11.429 3.917 -0.5216 1.2089 0.5481 14061TIP3 H213083 1.107 11.523 3.849 1.1571 -1.1209 -0.4191 14062TIP3 OH213084 7.823 1.044 1.319 0.4809 -0.0187 0.0349 14062TIP3 H113085 7.895 1.068 1.377 0.7359 -0.5725 -0.0491 14062TIP3 H213086 7.844 1.087 1.236 -0.1420 1.1921 0.4794 14063TIP3 OH213087 9.269 3.639 12.478 -0.6465 0.0820 0.2055 14063TIP3 H113088 9.345 3.660 12.423 0.2876 -1.2777 0.9203 14063TIP3 H213089 9.284 3.687 12.559 -1.5998 1.4106 -0.3598 14064TIP3 OH213090 7.022 0.141 3.985 0.0134 0.3321 -0.3370 14064TIP3 H113091 6.947 0.139 4.045 0.7140 -0.5159 0.5403 14064TIP3 H213092 7.085 0.200 4.027 -0.1464 1.0487 -1.0749 14065TIP3 OH213093 8.119 6.047 2.373 0.4249 -0.6784 0.3155 14065TIP3 H113094 8.186 6.114 2.359 0.2146 0.1595 2.7764 14065TIP3 H213095 8.089 6.024 2.285 1.0000 1.9764 -0.6826 14066TIP3 OH213096 4.919 1.736 3.901 0.3189 0.6854 0.0060 14066TIP3 H113097 4.943 1.679 3.974 -0.9263 0.0795 -0.0335 14066TIP3 H213098 4.840 1.782 3.931 0.5914 1.4639 -0.4405 14067TIP3 OH213099 5.859 7.922 14.358 0.1300 -0.0005 -0.1476 14067TIP3 H113100 5.836 7.959 14.443 1.3327 1.1176 -0.2766 14067TIP3 H213101 5.777 7.885 14.325 -1.1310 2.3729 0.0919 14068TIP3 OH213102 0.783 3.070 10.845 -0.2660 -0.6492 -0.4527 14068TIP3 H113103 0.777 2.978 10.817 2.9624 -1.4902 1.1275 14068TIP3 H213104 0.854 3.106 10.792 0.6455 -0.0498 1.1104 14069TIP3 OH213105 9.843 11.673 9.889 -0.1519 -0.3043 -0.1092 14069TIP3 H113106 9.908 11.630 9.834 -0.0764 -0.2954 -0.0267 14069TIP3 H213107 9.812 11.605 9.948 -0.7517 -0.4999 -0.6313 14070TIP3 OH213108 8.062 6.261 11.652 0.6482 -0.1914 0.2605 14070TIP3 H113109 7.968 6.256 11.639 0.4775 -0.5102 1.4885 14070TIP3 H213110 8.099 6.267 11.564 -0.4435 -1.2349 -0.2834 14071TIP3 OH213111 10.478 0.683 4.423 0.4399 -0.0802 0.3388 14071TIP3 H113112 10.401 0.730 4.455 0.4700 -0.5096 1.0645 14071TIP3 H213113 10.499 0.621 4.493 1.8163 0.4522 0.4315 14072TIP3 OH213114 7.873 5.469 5.808 0.1525 0.4652 0.8892 14072TIP3 H113115 7.864 5.375 5.793 -1.3635 0.7914 -0.5640 14072TIP3 H213116 7.887 5.506 5.720 -1.6551 1.7916 1.1125 14073TIP3 OH213117 2.104 1.530 10.576 -0.3052 -0.5891 0.0295 14073TIP3 H113118 2.101 1.534 10.672 -1.5354 0.2584 -0.0269 14073TIP3 H213119 2.013 1.541 10.548 0.0218 -0.9020 -1.2461 14074TIP3 OH213120 0.749 4.369 4.798 -0.0657 -0.1946 0.1557 14074TIP3 H113121 0.770 4.456 4.763 -0.2208 -1.0435 -2.1678 14074TIP3 H213122 0.685 4.333 4.737 -0.5361 -1.6930 1.4787 14075TIP3 OH213123 11.179 4.989 11.823 -0.0299 -0.0734 0.3344 14075TIP3 H113124 11.152 4.980 11.915 -1.1613 0.0878 0.0245 14075TIP3 H213125 11.274 5.001 11.828 0.2916 -2.4853 1.3378 14076TIP3 OH213126 0.010 0.416 1.125 -0.4920 0.4763 0.3789 14076TIP3 H113127 12.080 0.483 1.166 -2.1740 0.1699 -1.1912 14076TIP3 H213128 0.055 0.461 1.053 -2.1248 -0.1276 -1.0891 14077TIP3 OH213129 3.113 1.947 3.574 -0.1144 0.3455 0.3192 14077TIP3 H113130 3.185 1.911 3.627 0.4095 2.6041 1.2475 14077TIP3 H213131 3.155 2.012 3.518 -1.0836 -0.1223 -0.9741 14078TIP3 OH213132 2.523 8.425 9.500 -0.0572 0.1736 0.0257 14078TIP3 H113133 2.505 8.399 9.590 -0.4931 2.0180 0.5101 14078TIP3 H213134 2.618 8.424 9.493 -0.0235 -0.0414 0.4981 14079TIP3 OH213135 1.154 6.072 1.219 -0.5619 -0.2178 -0.4126 14079TIP3 H113136 1.241 6.069 1.179 -0.1636 -0.0020 0.4069 14079TIP3 H213137 1.137 6.166 1.233 -0.9214 -0.2601 -0.5486 14080TIP3 OH213138 6.798 5.538 11.768 0.5749 0.7317 0.2229 14080TIP3 H113139 6.757 5.605 11.822 -0.3138 -1.2042 2.0644 14080TIP3 H213140 6.726 5.497 11.720 0.9320 0.2339 0.1020 14081TIP3 OH213141 4.327 5.271 4.347 -0.3663 -0.2454 -0.8789 14081TIP3 H113142 4.381 5.229 4.280 -0.9186 1.1549 -2.2655 14081TIP3 H213143 4.250 5.301 4.300 -0.5897 1.1284 0.3009 14082TIP3 OH213144 6.917 8.801 3.051 0.4592 -0.5439 0.1563 14082TIP3 H113145 7.011 8.820 3.049 0.5325 -0.8099 0.9475 14082TIP3 H213146 6.895 8.794 3.144 -0.4999 0.2536 0.0073 14083TIP3 OH213147 0.262 8.627 4.512 0.4341 0.2338 -0.0520 14083TIP3 H113148 0.230 8.658 4.427 -0.8094 0.1902 0.3793 14083TIP3 H213149 0.354 8.605 4.497 0.4832 1.1195 -1.1506 14084TIP3 OH213150 4.447 9.210 3.202 -0.1871 0.3144 -0.2491 14084TIP3 H113151 4.368 9.239 3.248 -0.6460 0.0811 -0.8815 14084TIP3 H213152 4.512 9.198 3.272 -1.1952 -1.1531 0.4912 14085TIP3 OH213153 7.277 0.945 11.102 -0.1307 0.7723 0.3181 14085TIP3 H113154 7.216 1.018 11.101 -1.5364 -0.3637 0.3248 14085TIP3 H213155 7.296 0.928 11.009 -1.7161 -0.3595 0.1625 14086TIP3 OH213156 8.347 3.651 15.283 0.1037 -0.6821 -0.2755 14086TIP3 H113157 8.254 3.639 15.265 -0.2882 0.2899 0.9073 14086TIP3 H213158 8.391 3.621 15.204 -1.3544 1.4489 -2.0383 14087TIP3 OH213159 10.647 11.316 12.566 -0.1847 0.1978 -0.2601 14087TIP3 H113160 10.604 11.236 12.595 -0.6861 0.5101 -0.1365 14087TIP3 H213161 10.739 11.303 12.590 -0.4234 0.0541 0.6214 14088TIP3 OH213162 9.137 8.752 13.563 -0.0603 -0.3462 -0.3146 14088TIP3 H113163 9.142 8.765 13.468 1.0778 -1.2354 -0.4024 14088TIP3 H213164 9.209 8.692 13.582 0.1063 0.3052 1.2078 14089TIP3 OH213165 0.699 9.884 12.947 -0.6940 0.0472 -1.0862 14089TIP3 H113166 0.685 9.798 12.988 0.1397 -0.3947 -1.6858 14089TIP3 H213167 0.687 9.947 13.018 3.0831 -0.7935 0.5669 14090TIP3 OH213168 8.351 7.720 14.768 0.1905 0.0611 0.2036 14090TIP3 H113169 8.417 7.743 14.833 1.3785 3.9575 -2.0104 14090TIP3 H213170 8.395 7.658 14.710 -0.6323 -2.8408 2.4663 14091TIP3 OH213171 1.782 1.319 2.248 0.3310 -0.1017 0.1582 14091TIP3 H113172 1.778 1.314 2.344 -1.1633 2.2096 0.2812 14091TIP3 H213173 1.869 1.353 2.229 0.8990 -1.2449 0.6263 14092TIP3 OH213174 8.341 9.453 1.330 0.2822 0.2809 -0.1312 14092TIP3 H113175 8.300 9.449 1.243 0.8712 0.5518 -0.4270 14092TIP3 H213176 8.406 9.382 1.329 -0.7025 -0.6703 0.6253 14093TIP3 OH213177 11.644 10.963 0.010 -0.1270 0.0254 -0.0052 14093TIP3 H113178 11.690 11.037 0.051 -0.5286 0.4720 -0.3459 14093TIP3 H213179 11.591 10.926 0.081 -0.2959 0.3745 0.0561 14094TIP3 OH213180 0.026 11.602 14.850 0.3711 0.0387 0.1385 14094TIP3 H113181 0.031 11.632 14.941 -1.6118 1.2487 -0.1003 14094TIP3 H213182 0.017 11.507 14.857 -0.7020 0.2007 1.2670 14095TIP3 OH213183 6.856 11.820 10.223 -0.6525 0.1023 0.3491 14095TIP3 H113184 6.834 11.884 10.290 -1.8104 0.7218 -0.5901 14095TIP3 H213185 6.879 11.872 10.146 -0.0783 -0.6033 0.0278 14096TIP3 OH213186 1.071 10.731 2.001 0.5912 0.0513 0.3120 14096TIP3 H113187 1.127 10.660 1.969 2.6559 2.1928 -1.2046 14096TIP3 H213188 1.132 10.794 2.040 -1.1791 0.9529 1.7876 14097TIP3 OH213189 10.858 8.130 10.495 0.2050 0.6008 0.8181 14097TIP3 H113190 10.797 8.194 10.458 -1.3368 -0.9538 0.5546 14097TIP3 H213191 10.921 8.113 10.426 1.4735 2.7720 1.3381 14098TIP3 OH213192 10.405 11.466 14.704 -0.2216 0.4135 0.1209 14098TIP3 H113193 10.397 11.393 14.765 0.2395 -0.8827 -1.3022 14098TIP3 H213194 10.488 11.451 14.659 -0.7473 1.0860 -1.1162 14099TIP3 OH213195 11.071 11.187 5.073 0.1955 0.6758 -0.3758 14099TIP3 H113196 11.055 11.215 4.983 -2.2541 0.4579 -0.0533 14099TIP3 H213197 11.049 11.094 5.074 -1.1582 0.9725 0.7196 14100TIP3 OH213198 0.311 2.406 5.782 -0.2685 -0.1983 -0.3298 14100TIP3 H113199 0.303 2.365 5.696 -0.6891 -3.4979 1.1260 14100TIP3 H213200 0.251 2.481 5.779 -0.5635 -0.4599 -2.7310 14101TIP3 OH213201 0.081 6.874 11.297 -0.3364 0.6172 -0.3687 14101TIP3 H113202 0.150 6.895 11.235 0.8718 -1.7725 0.0752 14101TIP3 H213203 0.126 6.845 11.376 -1.8525 0.9033 0.6643 14102TIP3 OH213204 2.602 1.847 4.382 -0.3044 -0.3101 0.2414 14102TIP3 H113205 2.640 1.926 4.346 -2.0687 0.9599 1.0327 14102TIP3 H213206 2.667 1.816 4.446 -0.8342 2.3069 2.2385 14103TIP3 OH213207 4.956 4.665 11.712 0.0190 -0.4713 0.2870 14103TIP3 H113208 5.019 4.607 11.756 0.0600 -0.7819 -0.1710 14103TIP3 H213209 4.943 4.625 11.626 1.6274 1.2686 -0.8590 14104TIP3 OH213210 7.899 6.656 5.587 0.2477 0.1046 0.1545 14104TIP3 H113211 7.907 6.605 5.506 0.3581 -0.3071 0.4226 14104TIP3 H213212 7.805 6.673 5.595 0.0962 -0.8902 0.5728 14105TIP3 OH213213 6.149 9.825 1.921 -0.1533 0.1305 -0.0866 14105TIP3 H113214 6.166 9.828 2.015 0.0212 2.5044 -0.1272 14105TIP3 H213215 6.236 9.832 1.881 -0.1829 -1.3543 -0.4581 14106TIP3 OH213216 4.740 0.592 10.654 -0.5086 0.4122 0.2371 14106TIP3 H113217 4.691 0.656 10.707 0.7290 1.4245 0.1864 14106TIP3 H213218 4.784 0.537 10.719 -1.7602 -0.5723 0.2855 14107TIP3 OH213219 11.864 7.844 2.351 0.4774 -0.4105 0.3564 14107TIP3 H113220 11.836 7.908 2.286 1.5571 -0.4259 -0.1350 14107TIP3 H213221 11.947 7.811 2.319 -0.6646 -3.0812 -0.1068 14108TIP3 OH213222 10.664 8.579 14.930 0.4981 -0.3774 -0.1887 14108TIP3 H113223 10.753 8.615 14.937 -0.1454 1.3371 -0.2422 14108TIP3 H213224 10.618 8.640 14.871 -1.0928 -0.4107 0.9419 14109TIP3 OH213225 11.129 6.530 10.554 0.0723 0.4207 0.2243 14109TIP3 H113226 11.177 6.596 10.502 -0.6390 2.1079 1.6088 14109TIP3 H213227 11.187 6.454 10.556 2.2776 2.0257 0.9742 14110TIP3 OH213228 8.174 2.235 12.457 0.3223 -0.1233 -0.3425 14110TIP3 H113229 8.142 2.325 12.463 -0.3228 -0.2814 -1.1686 14110TIP3 H213230 8.237 2.237 12.385 1.6776 0.0346 0.8158 14111TIP3 OH213231 5.057 4.885 1.410 0.1259 0.3965 0.0335 14111TIP3 H113232 4.998 4.958 1.395 -0.5304 -0.2021 -0.3633 14111TIP3 H213233 5.002 4.807 1.399 0.1159 -0.1568 3.1142 14112TIP3 OH213234 3.602 8.693 14.283 -0.3959 -0.7765 0.2033 14112TIP3 H113235 3.538 8.627 14.256 -0.4770 0.2463 -2.3701 14112TIP3 H213236 3.679 8.676 14.228 0.1564 0.3269 0.6106 14113TIP3 OH213237 10.205 5.837 12.052 -0.4859 0.2354 -0.3489 14113TIP3 H113238 10.235 5.855 11.964 -0.1697 -0.1328 -0.3200 14113TIP3 H213239 10.236 5.910 12.105 0.1866 -0.0438 -0.3561 14114TIP3 OH213240 6.296 4.336 5.780 -0.5514 0.4388 0.0522 14114TIP3 H113241 6.227 4.280 5.817 -0.8183 0.2952 -0.6459 14114TIP3 H213242 6.327 4.388 5.854 1.5031 -2.4159 1.3828 14115TIP3 OH213243 3.755 0.510 5.338 0.4909 0.2330 -0.1975 14115TIP3 H113244 3.842 0.483 5.306 0.7066 1.7136 -0.9766 14115TIP3 H213245 3.696 0.487 5.267 0.0230 -1.8628 0.8174 14116TIP3 OH213246 8.817 3.666 1.400 0.9066 -0.3570 0.4651 14116TIP3 H113247 8.768 3.747 1.391 3.0911 1.0405 0.4421 14116TIP3 H213248 8.793 3.614 1.323 1.0231 1.1391 -0.6061 14117TIP3 OH213249 3.932 0.415 5.863 0.4713 0.6338 0.1256 14117TIP3 H113250 3.851 0.387 5.907 0.3503 -0.6793 -0.8405 14117TIP3 H213251 3.937 0.509 5.879 -0.4473 0.4844 1.4803 14118TIP3 OH213252 5.031 5.035 3.160 0.0756 0.0189 -0.6363 14118TIP3 H113253 5.040 4.995 3.247 -0.9270 1.1616 0.0407 14118TIP3 H213254 5.025 4.961 3.100 1.2955 -0.7946 0.1960 14119TIP3 OH213255 1.920 2.346 5.412 -0.2492 -0.0055 -0.7037 14119TIP3 H113256 1.898 2.281 5.479 -0.3543 1.2867 0.5627 14119TIP3 H213257 1.851 2.336 5.346 -0.9517 -0.3548 0.0601 14120TIP3 OH213258 9.084 2.157 4.503 0.4660 0.1005 -0.0106 14120TIP3 H113259 9.054 2.161 4.594 0.6259 -0.8617 0.0939 14120TIP3 H213260 9.026 2.095 4.461 -1.8502 3.0087 -1.4962 14121TIP3 OH213261 8.235 3.699 3.282 -0.6400 -0.2554 -0.3214 14121TIP3 H113262 8.196 3.612 3.290 -0.5247 -0.2803 -0.0019 14121TIP3 H213263 8.161 3.759 3.286 -0.7111 -0.3350 -0.4427 14122TIP3 OH213264 11.558 7.204 1.744 0.5271 0.4763 -0.4133 14122TIP3 H113265 11.542 7.143 1.672 1.4184 2.7059 -2.6294 14122TIP3 H213266 11.471 7.234 1.769 0.0986 -1.3145 0.4652 14123TIP3 OH213267 1.018 5.494 1.933 -0.6867 -0.2212 -0.3718 14123TIP3 H113268 1.088 5.441 1.896 -0.7186 0.6216 -1.7269 14123TIP3 H213269 1.062 5.555 1.993 -0.4647 -0.7202 -0.0241 14124TIP3 OH213270 0.445 9.821 15.187 0.2381 0.2742 -0.2160 14124TIP3 H113271 0.520 9.855 15.235 1.6262 -0.7013 -1.6276 14124TIP3 H213272 0.379 9.890 15.196 1.8394 1.8909 -0.2679 14125TIP3 OH213273 6.580 5.302 2.436 0.4564 -0.5406 0.4615 14125TIP3 H113274 6.674 5.310 2.423 0.8213 -0.8053 2.5129 14125TIP3 H213275 6.553 5.387 2.471 0.1322 -0.7754 0.7947 14126TIP3 OH213276 1.849 6.157 0.911 -0.5975 -0.5205 0.7513 14126TIP3 H113277 1.817 6.120 0.994 0.3459 -0.5017 1.1359 14126TIP3 H213278 1.945 6.150 0.918 -0.4370 1.1498 0.4304 14127TIP3 OH213279 9.292 9.924 2.661 -0.0489 0.4304 -0.5233 14127TIP3 H113280 9.268 9.832 2.648 0.8141 -0.3563 2.5678 14127TIP3 H213281 9.298 9.960 2.572 -0.8400 -2.3558 -1.8260 14128TIP3 OH213282 3.342 3.539 15.425 -0.3565 0.3661 -1.3465 14128TIP3 H113283 3.300 3.586 0.036 -1.3861 -0.0335 -1.6570 14128TIP3 H213284 3.295 3.568 15.347 0.6012 0.6309 -1.8429 14129TIP3 OH213285 8.614 8.576 11.842 -0.7087 -0.0189 0.3910 14129TIP3 H113286 8.544 8.516 11.867 -2.2251 0.5913 -2.0607 14129TIP3 H213287 8.568 8.652 11.806 1.2009 -0.0391 -2.3118 14130TIP3 OH213288 1.023 0.799 0.494 -0.5075 0.0604 0.4527 14130TIP3 H113289 1.048 0.857 0.566 0.1877 0.4547 -0.0925 14130TIP3 H213290 0.944 0.754 0.526 -0.8913 1.0839 0.9949 14131TIP3 OH213291 0.030 10.707 1.965 0.2057 0.1798 0.2631 14131TIP3 H113292 0.117 10.682 1.996 1.0213 2.7135 0.2937 14131TIP3 H213293 12.094 10.669 2.029 1.2800 -1.4425 0.3668 14132TIP3 OH213294 2.825 7.705 11.444 -0.5039 -0.5922 0.4612 14132TIP3 H113295 2.780 7.696 11.528 0.6794 0.0653 1.1794 14132TIP3 H213296 2.869 7.621 11.432 -0.6365 -0.6698 0.5126 14133TIP3 OH213297 4.818 0.230 3.322 0.3604 0.1476 0.1033 14133TIP3 H113298 4.802 0.137 3.303 0.8182 0.1294 -0.2074 14133TIP3 H213299 4.817 0.272 3.236 0.0424 0.4527 0.2547 14134TIP3 OH213300 8.405 4.303 12.524 -0.3424 0.1480 -0.5890 14134TIP3 H113301 8.352 4.364 12.472 0.3714 -0.1225 -1.6734 14134TIP3 H213302 8.439 4.240 12.460 -0.6155 -1.0718 0.4236 14135TIP3 OH213303 12.079 4.259 3.721 -0.5414 0.4201 -0.7421 14135TIP3 H113304 12.006 4.221 3.671 -1.0826 1.8057 -1.0625 14135TIP3 H213305 0.013 4.296 3.654 -0.2031 0.4561 -0.4279 14136TIP3 OH213306 11.572 3.728 1.688 0.3069 -0.4536 -0.1878 14136TIP3 H113307 11.487 3.727 1.645 1.2887 -1.0085 -2.2708 14136TIP3 H213308 11.555 3.700 1.778 -1.7561 0.0522 -0.3822 14137TIP3 OH213309 10.816 8.005 2.014 -0.5311 -0.5631 0.0967 14137TIP3 H113310 10.802 8.087 1.966 1.9270 0.2031 0.5628 14137TIP3 H213311 10.774 7.938 1.960 -1.3912 0.8048 -1.0067 14138TIP3 OH213312 10.954 10.391 4.641 -0.3779 0.3204 -0.3012 14138TIP3 H113313 10.935 10.297 4.643 0.7411 0.0548 -0.9728 14138TIP3 H213314 10.969 10.410 4.548 -1.0502 1.2788 -0.2378 14139TIP3 OH213315 8.968 3.411 13.236 -0.1570 0.3713 0.1661 14139TIP3 H113316 9.051 3.368 13.254 -1.0450 -1.9928 -0.9599 14139TIP3 H213317 8.915 3.395 13.314 0.3713 1.8954 0.8929 14140TIP3 OH213318 4.896 5.835 15.407 -0.4144 -0.1497 0.1591 14140TIP3 H113319 4.921 5.843 0.038 1.1483 -1.0279 -0.1515 14140TIP3 H213320 4.829 5.903 15.394 -0.1445 0.4627 1.7499 14141TIP3 OH213321 5.656 2.769 0.571 0.1315 0.0985 -0.2638 14141TIP3 H113322 5.573 2.725 0.555 -0.2870 1.1904 -1.2417 14141TIP3 H213323 5.716 2.699 0.594 -1.2703 -0.6110 1.4442 14142TIP3 OH213324 5.649 2.323 14.776 -0.1380 0.0961 -0.3073 14142TIP3 H113325 5.560 2.298 14.752 -0.6758 -0.1726 1.7556 14142TIP3 H213326 5.640 2.410 14.815 0.6185 0.3659 -0.7104 14143TIP3 OH213327 0.458 11.430 14.566 -0.7415 -0.3698 -0.1193 14143TIP3 H113328 0.378 11.443 14.618 -0.0364 -2.3895 1.6423 14143TIP3 H213329 0.433 11.363 14.502 -0.9192 0.2758 -0.7314 14144TIP3 OH213330 5.760 8.979 3.382 0.1133 -0.3993 0.2936 14144TIP3 H113331 5.687 9.025 3.425 1.5672 1.1789 1.1796 14144TIP3 H213332 5.745 8.995 3.289 -1.6120 -1.6200 0.3029 14145TIP3 OH213333 1.229 4.719 15.351 -0.3624 -0.2577 -0.3514 14145TIP3 H113334 1.241 4.669 15.270 -0.3968 -0.5115 -0.1987 14145TIP3 H213335 1.174 4.664 15.406 -0.7759 0.1403 -0.3568 14146TIP3 OH213336 0.686 5.045 0.471 -0.5583 -0.8253 0.1491 14146TIP3 H113337 0.712 5.135 0.448 -1.9530 -0.5227 -0.3737 14146TIP3 H213338 0.767 5.003 0.498 0.8613 -0.4999 -3.1155 14147TIP3 OH213339 6.388 2.277 15.217 -0.2078 0.0284 -0.5907 14147TIP3 H113340 6.318 2.299 15.279 1.6402 -1.2608 2.1221 14147TIP3 H213341 6.447 2.353 15.219 0.3909 -0.4500 0.0520 14148TIP3 OH213342 8.327 3.315 11.972 0.4382 0.0421 0.1090 14148TIP3 H113343 8.308 3.226 12.001 -0.2217 0.1894 0.1400 14148TIP3 H213344 8.276 3.326 11.892 0.4808 0.4130 0.1320 14149TIP3 OH213345 9.007 7.366 0.359 0.6848 -0.6840 -0.6630 14149TIP3 H113346 8.919 7.330 0.347 -0.4890 1.6019 0.4023 14149TIP3 H213347 8.996 7.433 0.427 3.7437 -1.9513 1.2522 14150TIP3 OH213348 5.287 1.676 1.187 -0.4006 -0.2741 -0.1842 14150TIP3 H113349 5.275 1.654 1.279 0.7814 1.6007 0.4869 14150TIP3 H213350 5.378 1.704 1.181 -1.0566 1.8981 -1.3670 14151TIP3 OH213351 1.685 6.968 4.994 0.7354 -0.2317 0.5519 14151TIP3 H113352 1.693 7.039 5.058 1.4968 -0.7420 1.0293 14151TIP3 H213353 1.719 6.891 5.039 1.3344 -0.5928 -0.4931 14152TIP3 OH213354 5.709 7.757 12.287 -0.5811 -0.0389 0.1504 14152TIP3 H113355 5.760 7.819 12.235 -1.7082 -0.8463 -2.0876 14152TIP3 H213356 5.747 7.672 12.267 -1.9714 -0.5218 -0.6109 14153TIP3 OH213357 5.476 4.413 12.489 0.3842 -0.1271 -0.5349 14153TIP3 H113358 5.554 4.470 12.483 -1.3349 2.5751 0.7709 14153TIP3 H213359 5.448 4.421 12.580 -0.3507 -2.6472 -0.4899 14154TIP3 OH213360 1.673 11.332 12.336 -0.2119 0.1299 0.0080 14154TIP3 H113361 1.688 11.424 12.313 -1.7047 0.0716 -1.3320 14154TIP3 H213362 1.578 11.323 12.337 -0.0846 -1.5126 -0.2735 14155TIP3 OH213363 5.490 5.080 15.190 0.1542 0.2032 0.0372 14155TIP3 H113364 5.491 5.048 15.100 0.4675 -1.3513 0.5732 14155TIP3 H213365 5.569 5.134 15.197 -0.5579 1.4591 -0.9677 14156TIP3 OH213366 9.848 8.571 11.421 0.6626 -0.8649 -0.2953 14156TIP3 H113367 9.776 8.544 11.363 2.0992 1.2740 -3.3835 14156TIP3 H213368 9.906 8.494 11.424 0.5672 -1.0302 -1.8058 14157TIP3 OH213369 5.852 9.015 12.632 0.2680 0.5434 -0.2415 14157TIP3 H113370 5.782 9.049 12.576 0.0229 -0.1039 -0.3303 14157TIP3 H213371 5.832 9.050 12.719 2.1190 3.8327 -0.9443 14158TIP3 OH213372 7.243 8.531 12.634 -0.3415 0.2046 0.3179 14158TIP3 H113373 7.291 8.514 12.715 -0.1913 0.4568 0.2855 14158TIP3 H213374 7.311 8.543 12.568 -0.4672 -0.1520 0.1220 14159TIP3 OH213375 4.925 3.273 14.135 -0.0301 -0.4482 0.5824 14159TIP3 H113376 4.850 3.222 14.166 -1.0327 0.7190 0.1715 14159TIP3 H213377 4.932 3.250 14.042 1.3946 -2.0462 1.0469 14160TIP3 OH213378 0.677 3.781 2.902 -1.1079 -0.5286 -0.0681 14160TIP3 H113379 0.631 3.706 2.864 -0.4705 -0.9886 0.0521 14160TIP3 H213380 0.623 3.857 2.879 -1.3964 -0.9454 -0.7926 14161TIP3 OH213381 9.525 4.811 4.588 0.3493 -0.3248 0.0553 14161TIP3 H113382 9.602 4.851 4.547 0.6275 0.1938 1.0578 14161TIP3 H213383 9.510 4.863 4.667 -0.3690 -1.1098 0.4496 14162TIP3 OH213384 6.161 5.397 1.033 -0.2675 -1.2599 -0.1402 14162TIP3 H113385 6.167 5.339 0.957 0.6262 -1.9401 0.4259 14162TIP3 H213386 6.067 5.407 1.048 -0.4932 -0.1651 -2.0212 14163TIP3 OH213387 10.641 9.414 13.083 0.4141 0.6109 -0.3671 14163TIP3 H113388 10.645 9.508 13.065 -2.9910 1.1076 0.6880 14163TIP3 H213389 10.610 9.408 13.173 -2.9176 -1.3411 -1.4524 14164TIP3 OH213390 5.724 9.890 3.465 0.5774 0.5296 -0.5842 14164TIP3 H113391 5.673 9.936 3.531 -2.1677 -1.6663 -1.0077 14164TIP3 H213392 5.767 9.819 3.513 -0.5077 -0.3740 -0.8941 14165TIP3 OH213393 4.294 7.911 10.973 -0.2094 -0.2849 0.0054 14165TIP3 H113394 4.293 7.937 10.881 0.3072 0.4516 0.1996 14165TIP3 H213395 4.299 7.993 11.022 0.2999 -0.6935 0.6724 14166TIP3 OH213396 4.542 2.723 14.947 0.0543 -0.3230 -0.0283 14166TIP3 H113397 4.496 2.786 14.892 0.0078 -2.2990 -2.3994 14166TIP3 H213398 4.579 2.776 15.018 -1.7547 2.0177 -0.7071 14167TIP3 OH213399 4.664 9.908 11.701 -0.2167 -0.0522 0.1000 14167TIP3 H113400 4.616 9.969 11.758 -1.9981 -2.0999 0.9362 14167TIP3 H213401 4.739 9.881 11.754 0.1492 0.7951 0.0270 14168TIP3 OH213402 1.505 5.160 12.443 -0.2680 -0.0218 -0.2038 14168TIP3 H113403 1.465 5.245 12.431 -0.8263 -0.4509 -1.4799 14168TIP3 H213404 1.591 5.168 12.402 0.5440 0.5375 1.5078 14169TIP3 OH213405 7.419 4.380 13.831 -0.1186 -0.3100 0.4456 14169TIP3 H113406 7.492 4.342 13.880 -1.0142 -0.2829 1.8640 14169TIP3 H213407 7.353 4.311 13.827 -0.6148 0.1499 0.5158 14170TIP3 OH213408 11.716 0.242 1.012 0.4290 0.5810 0.6839 14170TIP3 H113409 11.736 0.330 0.980 2.4483 0.3207 1.0849 14170TIP3 H213410 11.658 0.205 0.945 -1.3335 2.5350 1.0266 14171TIP3 OH213411 12.080 9.474 10.327 -0.4269 -0.1692 -0.1552 14171TIP3 H113412 12.010 9.528 10.293 0.3813 1.2037 0.2700 14171TIP3 H213413 12.102 9.415 10.255 -1.0953 0.3066 -0.7655 14172TIP3 OH213414 10.817 9.018 12.536 0.0961 0.1671 -0.4659 14172TIP3 H113415 10.864 8.934 12.535 0.9011 0.5772 0.6644 14172TIP3 H213416 10.749 9.007 12.602 3.1718 1.8298 3.4391 14173TIP3 OH213417 2.789 0.119 12.190 0.0460 -0.6854 0.1334 14173TIP3 H113418 2.778 0.038 12.240 0.2646 -0.3102 0.7888 14173TIP3 H213419 2.876 0.109 12.150 0.3219 -0.5235 0.6839 14174TIP3 OH213420 9.052 1.646 14.987 -0.0654 0.7525 -0.3751 14174TIP3 H113421 9.075 1.597 15.066 -1.7347 -1.1143 -0.9502 14174TIP3 H213422 8.970 1.690 15.009 -0.7330 -0.0614 -1.1092 14175TIP3 OH213423 9.084 5.613 3.510 0.5613 -0.3795 -0.2829 14175TIP3 H113424 9.120 5.532 3.546 0.9200 0.6996 2.0259 14175TIP3 H213425 8.997 5.589 3.479 0.9390 -1.7942 -0.3243 14176TIP3 OH213426 6.573 5.230 14.073 0.1856 0.4648 0.0648 14176TIP3 H113427 6.563 5.149 14.023 -0.8235 1.7871 -2.0073 14176TIP3 H213428 6.488 5.243 14.115 -0.6375 1.8206 -1.8897 14177TIP3 OH213429 5.417 0.987 11.605 0.7379 0.0066 0.1293 14177TIP3 H113430 5.430 0.994 11.700 3.4458 0.7981 -0.2370 14177TIP3 H213431 5.331 0.944 11.596 -0.4050 1.4581 2.8929 14178TIP3 OH213432 10.764 10.499 14.454 0.3793 -0.7568 -0.5514 14178TIP3 H113433 10.703 10.537 14.391 0.7747 0.6286 -0.1370 14178TIP3 H213434 10.718 10.504 14.538 0.5089 -1.0336 -0.4631 14179TIP3 OH213435 11.334 10.854 12.159 0.3322 -0.8747 0.1638 14179TIP3 H113436 11.423 10.872 12.128 0.6705 -0.7922 1.1394 14179TIP3 H213437 11.286 10.935 12.142 0.1798 -1.2477 -1.2453 14180TIP3 OH213438 3.035 2.290 5.249 -0.1372 0.0983 -0.4038 14180TIP3 H113439 3.071 2.264 5.333 -2.6712 -0.9162 0.4847 14180TIP3 H213440 3.038 2.385 5.249 0.7399 0.0790 0.4180 14181TIP3 OH213441 10.489 10.154 4.234 0.1928 0.1474 -0.1990 14181TIP3 H113442 10.450 10.197 4.310 0.8623 0.7384 -0.1759 14181TIP3 H213443 10.458 10.064 4.238 -1.5797 0.7053 -0.4579 14182TIP3 OH213444 5.844 11.487 14.181 -0.1417 0.3489 -0.2892 14182TIP3 H113445 5.800 11.405 14.158 1.3040 0.0483 -2.1994 14182TIP3 H213446 5.782 11.555 14.153 0.1546 -0.0799 -2.1559 14183TIP3 OH213447 7.626 2.360 3.001 -0.1202 -0.4174 -0.5518 14183TIP3 H113448 7.644 2.448 3.034 0.9438 -0.8548 0.1098 14183TIP3 H213449 7.540 2.338 3.036 -1.0791 0.8975 -1.9398 14184TIP3 OH213450 8.246 11.083 10.956 0.1495 -0.2203 0.5870 14184TIP3 H113451 8.330 11.122 10.982 0.3263 -0.6037 0.6074 14184TIP3 H213452 8.263 11.047 10.869 -1.3306 3.9299 -1.6894 14185TIP3 OH213453 0.645 4.479 12.277 0.0375 0.3039 -0.0237 14185TIP3 H113454 0.597 4.413 12.228 0.0135 0.1810 0.1655 14185TIP3 H213455 0.658 4.440 12.364 -1.3788 1.1729 0.6141 14186TIP3 OH213456 6.823 3.208 14.397 -0.2397 -0.6084 -0.2172 14186TIP3 H113457 6.831 3.142 14.465 1.8588 -0.5666 -0.3726 14186TIP3 H213458 6.802 3.289 14.443 -1.6276 -1.0923 0.0735 14187TIP3 OH213459 11.880 9.073 3.272 0.0646 0.0775 0.1998 14187TIP3 H113460 11.918 9.146 3.223 -0.3545 -0.3388 -0.7849 14187TIP3 H213461 11.935 8.998 3.249 0.7448 0.1445 1.5272 14188TIP3 OH213462 3.278 2.090 11.951 0.1962 0.1576 -0.1750 14188TIP3 H113463 3.363 2.133 11.947 1.0110 -1.0796 2.0211 14188TIP3 H213464 3.215 2.162 11.959 0.9730 1.0939 -1.9799 14189TIP3 OH213465 6.612 1.200 12.057 0.3356 0.1937 -1.0560 14189TIP3 H113466 6.540 1.254 12.089 2.1384 1.7575 0.6221 14189TIP3 H213467 6.593 1.113 12.092 -1.5207 0.1627 -2.0075 14190TIP3 OH213468 9.887 11.425 0.260 0.0069 0.2915 0.2778 14190TIP3 H113469 9.821 11.447 0.195 0.1831 0.6123 0.2032 14190TIP3 H213470 9.956 11.491 0.248 -1.1521 2.0518 2.5691 14191TIP3 OH213471 3.360 9.671 12.010 -0.6387 -0.2149 -0.1475 14191TIP3 H113472 3.363 9.607 12.081 -1.5544 0.1749 0.2564 14191TIP3 H213473 3.347 9.619 11.931 -0.5209 -0.5862 0.0761 14192TIP3 OH213474 11.226 11.763 1.581 -0.3500 0.4316 -0.9690 14192TIP3 H113475 11.224 11.687 1.523 0.3494 -0.6336 0.3412 14192TIP3 H213476 11.251 11.836 1.524 0.2943 -0.5668 -2.0112 14193TIP3 OH213477 1.519 7.676 2.300 0.4362 0.4046 -0.1118 14193TIP3 H113478 1.577 7.600 2.302 1.8956 1.5089 0.4818 14193TIP3 H213479 1.484 7.683 2.389 1.9936 1.6695 0.4341 14194TIP3 OH213480 0.689 2.368 13.057 -0.1715 -0.6638 -0.2788 14194TIP3 H113481 0.739 2.440 13.097 -1.0856 0.1614 -0.5877 14194TIP3 H213482 0.756 2.305 13.029 0.6982 0.4284 -0.7151 14195TIP3 OH213483 4.617 10.696 5.149 0.1746 -0.0086 0.0038 14195TIP3 H113484 4.664 10.741 5.080 0.1170 -0.1033 -0.0974 14195TIP3 H213485 4.656 10.608 5.151 -1.8613 -1.0655 -1.9921 14196TIP3 OH213486 0.710 8.999 12.654 0.6870 0.2445 -0.6057 14196TIP3 H113487 0.724 8.916 12.609 -2.4828 -0.0732 -1.2754 14196TIP3 H213488 0.694 8.975 12.745 -0.6282 0.0128 -0.8740 14197TIP3 OH213489 9.196 7.294 14.407 -0.6926 -0.2002 -0.4740 14197TIP3 H113490 9.127 7.360 14.400 -0.1047 0.5350 0.3839 14197TIP3 H213491 9.275 7.338 14.376 -0.3963 -0.6564 -0.3732 14198TIP3 OH213492 6.997 4.121 11.947 -0.1574 0.4368 -0.1041 14198TIP3 H113493 6.972 4.040 11.903 0.5046 1.0572 -1.7012 14198TIP3 H213494 7.056 4.093 12.016 -0.6663 -0.5181 -0.0362 14199TIP3 OH213495 7.681 8.789 10.700 0.4794 0.2531 0.1699 14199TIP3 H113496 7.640 8.871 10.726 1.7515 0.7668 0.6105 14199TIP3 H213497 7.652 8.726 10.767 0.2420 0.5568 0.3565 14200TIP3 OH213498 1.592 8.586 6.073 0.5993 0.0936 0.0818 14200TIP3 H113499 1.568 8.673 6.041 2.4405 0.7445 0.2864 14200TIP3 H213500 1.546 8.577 6.156 1.1055 1.2939 0.5133 14201TIP3 OH213501 6.345 8.483 10.250 0.5944 -0.1691 -0.3020 14201TIP3 H113502 6.266 8.433 10.273 -0.3208 0.2655 -2.2899 14201TIP3 H213503 6.367 8.531 10.329 -1.2335 -0.1847 0.2545 14202TIP3 OH213504 4.448 5.601 2.187 0.0151 -0.0992 0.1728 14202TIP3 H113505 4.537 5.629 2.169 -0.4003 0.8192 -0.5665 14202TIP3 H213506 4.415 5.570 2.102 0.3190 -2.5436 0.8655 14203TIP3 OH213507 1.144 1.802 1.079 -0.3236 -0.0824 -0.1267 14203TIP3 H113508 1.220 1.856 1.060 0.1424 -0.6644 0.0537 14203TIP3 H213509 1.171 1.746 1.152 -1.6362 1.1751 1.3913 14204TIP3 OH213510 9.473 3.833 9.564 -0.2507 -0.5461 0.2692 14204TIP3 H113511 9.510 3.773 9.499 -1.0166 -2.7434 1.7335 14204TIP3 H213512 9.384 3.849 9.533 -1.3359 -3.2279 1.6426 14205TIP3 OH213513 10.956 11.346 0.958 -0.0122 0.6897 0.2292 14205TIP3 H113514 11.048 11.348 0.985 0.1332 1.7045 -0.2812 14205TIP3 H213515 10.955 11.392 0.874 -0.8124 -0.3313 -0.3348 14206TIP3 OH213516 1.705 11.743 5.108 -0.0762 0.8171 -0.3090 14206TIP3 H113517 1.678 11.754 5.017 -0.3275 -1.3137 -0.5317 14206TIP3 H213518 1.624 11.731 5.156 0.0795 1.6035 0.1846 14207TIP3 OH213519 2.841 11.814 5.552 -0.0443 -0.6045 0.0672 14207TIP3 H113520 2.785 11.813 5.629 -0.7596 0.2767 -0.4219 14207TIP3 H213521 2.924 11.777 5.582 -0.1762 0.0990 1.3588 14208TIP3 OH213522 5.522 5.972 4.832 0.1521 -0.1475 0.3670 14208TIP3 H113523 5.575 5.913 4.887 1.9469 0.4839 -0.6037 14208TIP3 H213524 5.505 5.922 4.752 -0.8920 -0.3981 0.7279 14209TIP3 OH213525 3.765 1.096 14.900 -0.0749 0.1109 -0.2120 14209TIP3 H113526 3.798 1.012 14.932 1.2573 0.4707 -0.5581 14209TIP3 H213527 3.748 1.082 14.807 -0.1078 0.1499 -0.2122 14210TIP3 OH213528 5.329 0.337 11.069 0.9828 -0.1603 -0.4416 14210TIP3 H113529 5.342 0.243 11.052 0.0674 -0.7238 1.5721 14210TIP3 H213530 5.309 0.341 11.163 -1.9091 1.7226 -1.0183 14211TIP3 OH213531 5.343 0.073 3.160 -0.8127 -0.2468 0.3441 14211TIP3 H113532 5.307 0.162 3.160 -0.1629 0.0333 -0.4273 14211TIP3 H213533 5.428 0.082 3.204 -0.7886 -0.4955 0.3480 14212TIP3 OH213534 6.100 3.240 10.163 0.0012 0.3511 0.0655 14212TIP3 H113535 6.169 3.219 10.227 0.2223 3.4952 1.0382 14212TIP3 H213536 6.139 3.221 10.078 0.1773 -2.6698 0.6893 14213TIP3 OH213537 3.054 1.563 10.012 0.4341 0.7617 0.2800 14213TIP3 H113538 2.961 1.545 10.004 0.8261 -0.6189 -2.7147 14213TIP3 H213539 3.088 1.495 10.070 -0.1798 0.1811 -0.0335 14214TIP3 OH213540 4.305 1.314 15.013 -0.3226 -0.3704 -0.6129 14214TIP3 H113541 4.278 1.378 14.947 -0.9271 0.8218 0.7254 14214TIP3 H213542 4.275 1.352 15.096 2.1372 -0.8378 0.5728 14215TIP3 OH213543 9.042 7.299 11.982 -0.2766 -0.5051 0.8052 14215TIP3 H113544 9.065 7.229 12.044 -1.7891 -2.4030 -0.6501 14215TIP3 H213545 8.955 7.327 12.009 -0.2493 -0.1581 0.5392 14216TIP3 OH213546 10.095 11.596 4.341 0.0558 0.5421 -0.9011 14216TIP3 H113547 10.036 11.522 4.325 -0.3949 0.3557 1.3460 14216TIP3 H213548 10.175 11.556 4.376 0.8046 0.9503 -2.0898 14217TIP3 OH213549 7.273 0.510 3.394 -0.1066 -0.4159 -0.1224 14217TIP3 H113550 7.283 0.586 3.337 2.8813 -0.3029 0.4006 14217TIP3 H213551 7.336 0.525 3.465 -1.7411 -1.8794 1.7553 14218TIP3 OH213552 6.670 9.668 11.257 -0.4459 0.0593 0.7257 14218TIP3 H113553 6.635 9.693 11.172 0.9829 0.1274 0.1381 14218TIP3 H213554 6.765 9.671 11.247 -0.2381 0.0338 2.3122 14219TIP3 OH213555 9.592 8.406 1.085 0.0843 -0.2678 0.3953 14219TIP3 H113556 9.614 8.439 0.998 -1.9902 0.9769 0.2985 14219TIP3 H213557 9.631 8.470 1.145 2.7651 -1.8613 0.5500 14220TIP3 OH213558 1.479 3.142 12.365 0.1451 0.2924 -0.0361 14220TIP3 H113559 1.574 3.149 12.374 0.0180 3.4216 0.0265 14220TIP3 H213560 1.450 3.098 12.444 1.4041 1.1151 0.9159 14221TIP3 OH213561 10.691 8.319 10.384 -0.0042 0.2621 0.0489 14221TIP3 H113562 10.759 8.387 10.393 0.3661 0.2877 -2.3618 14221TIP3 H213563 10.609 8.364 10.405 0.0435 1.9871 -2.9035 14222TIP3 OH213564 9.288 8.500 13.562 -0.1354 0.0803 -0.1108 14222TIP3 H113565 9.379 8.476 13.543 -0.1766 -1.1252 1.0371 14222TIP3 H213566 9.235 8.438 13.511 -0.3051 0.3565 -0.2706 14223TIP3 OH213567 3.285 0.341 2.550 0.4488 0.7692 0.2105 14223TIP3 H113568 3.327 0.378 2.627 -0.4776 -0.2393 1.2372 14223TIP3 H213569 3.337 0.264 2.527 1.9334 2.1852 -1.4701 14224TIP3 OH213570 11.458 2.930 13.705 -0.0726 -0.3746 0.3523 14224TIP3 H113571 11.412 2.890 13.631 -0.8647 -0.9128 1.1234 14224TIP3 H213572 11.452 3.024 13.689 1.6793 -0.4891 -1.4088 14225TIP3 OH213573 2.648 11.027 13.172 -0.1711 -0.2902 0.4289 14225TIP3 H113574 2.659 11.056 13.082 0.1522 -1.1885 0.1599 14225TIP3 H213575 2.569 10.972 13.170 -1.3010 1.2318 1.1074 14226TIP3 OH213576 4.273 6.967 1.484 0.3397 -0.2613 0.1670 14226TIP3 H113577 4.265 6.899 1.550 -1.2583 -0.0172 0.2613 14226TIP3 H213578 4.316 7.040 1.529 0.2352 -0.4847 0.6322 14227TIP3 OH213579 3.363 9.713 2.129 -0.2622 0.2244 0.3404 14227TIP3 H113580 3.346 9.648 2.196 -1.4974 0.7790 0.5956 14227TIP3 H213581 3.387 9.662 2.051 -0.5586 -0.5007 0.7162 14228TIP3 OH213582 6.973 3.680 3.651 -0.6005 0.0833 -0.6409 14228TIP3 H113583 6.974 3.770 3.617 -1.2401 0.4606 0.2991 14228TIP3 H213584 6.882 3.663 3.673 -0.0807 0.3930 2.1756 14229TIP3 OH213585 6.578 6.134 10.152 -0.1626 0.0917 0.1862 14229TIP3 H113586 6.551 6.159 10.240 -1.6655 -1.1707 0.1360 14229TIP3 H213587 6.519 6.181 10.094 0.2725 0.2630 -0.1260 14230TIP3 OH213588 2.927 2.126 14.725 0.0875 0.8403 -0.0531 14230TIP3 H113589 2.965 2.038 14.728 0.6921 1.0516 -0.9240 14230TIP3 H213590 2.867 2.129 14.799 -0.4088 -0.5168 -0.3706 14231TIP3 OH213591 1.963 1.676 3.349 0.4917 0.2658 -0.6571 14231TIP3 H113592 1.901 1.605 3.331 2.1710 -1.1910 -1.0113 14231TIP3 H213593 1.917 1.732 3.412 -0.2639 -2.1089 1.0736 14232TIP3 OH213594 6.395 2.507 1.785 0.1379 -0.0702 -0.4589 14232TIP3 H113595 6.465 2.473 1.841 -1.3841 -1.5158 0.6422 14232TIP3 H213596 6.388 2.443 1.714 -0.0186 0.1159 -0.6123 14233TIP3 OH213597 0.231 9.672 10.246 0.0402 -0.0584 0.1443 14233TIP3 H113598 0.222 9.767 10.249 -1.6313 -0.1060 -1.4104 14233TIP3 H213599 0.163 9.643 10.185 0.4018 -2.2764 0.6888 14234TIP3 OH213600 1.928 6.976 13.335 0.1506 -0.0580 0.3017 14234TIP3 H113601 2.004 6.954 13.280 -1.6423 -0.8780 -2.0409 14234TIP3 H213602 1.955 7.054 13.383 2.0183 0.4616 -1.4348 14235TIP3 OH213603 3.617 1.862 0.503 0.6077 0.6500 0.0075 14235TIP3 H113604 3.539 1.887 0.552 0.1973 0.6807 -0.6457 14235TIP3 H213605 3.646 1.780 0.542 -0.1697 0.2681 -0.2122 14236TIP3 OH213606 7.171 9.937 1.545 -0.3474 0.1633 0.0399 14236TIP3 H113607 7.143 9.984 1.467 -1.0177 -3.3990 -2.1002 14236TIP3 H213608 7.093 9.893 1.577 0.5654 -1.0239 0.7463 14237TIP3 OH213609 9.113 8.821 2.134 -0.4731 0.2484 -0.0358 14237TIP3 H113610 9.073 8.848 2.051 3.7301 -1.0022 -2.8464 14237TIP3 H213611 9.140 8.902 2.176 0.2679 0.8966 -1.6643 14238TIP3 OH213612 0.685 0.467 5.552 0.2319 0.1851 -0.2684 14238TIP3 H113613 0.686 0.371 5.551 1.9154 0.1757 -1.1950 14238TIP3 H213614 0.697 0.490 5.644 -0.4994 -0.4632 0.0104 14239TIP3 OH213615 3.977 9.225 11.499 -0.2740 0.4839 -0.4059 14239TIP3 H113616 4.013 9.167 11.431 -1.0203 1.1462 -1.3941 14239TIP3 H213617 3.883 9.224 11.484 -0.4427 0.7443 0.5562 14240TIP3 OH213618 9.338 4.370 14.537 -0.2511 -0.4605 0.1518 14240TIP3 H113619 9.432 4.389 14.533 -0.4383 0.6733 0.6155 14240TIP3 H213620 9.302 4.443 14.587 -1.3102 -1.1671 0.4508 14241TIP3 OH213621 0.246 4.695 10.775 0.3210 -0.3219 -0.6837 14241TIP3 H113622 0.318 4.729 10.721 0.3171 -1.1391 -1.2241 14241TIP3 H213623 0.283 4.618 10.818 0.1056 -0.0876 -0.0754 14242TIP3 OH213624 5.853 6.412 3.352 0.1278 -0.2157 0.3953 14242TIP3 H113625 5.901 6.333 3.378 -0.7840 -1.1215 -0.5812 14242TIP3 H213626 5.918 6.465 3.307 0.2877 -1.3434 -0.7547 14243TIP3 OH213627 4.576 4.699 1.101 -0.2725 0.4968 0.0613 14243TIP3 H113628 4.551 4.683 1.192 -0.8315 0.0522 -0.1722 14243TIP3 H213629 4.494 4.719 1.056 0.2353 2.9983 0.1102 14244TIP3 OH213630 10.638 10.884 5.253 -0.4026 0.6156 -0.2071 14244TIP3 H113631 10.720 10.835 5.256 0.0706 1.3489 -0.8330 14244TIP3 H213632 10.570 10.818 5.242 0.0378 -0.0553 0.8905 14245TIP3 OH213633 0.013 0.701 0.756 0.0430 0.3912 -0.0703 14245TIP3 H113634 12.052 0.730 0.789 -0.3044 1.0315 -1.4898 14245TIP3 H213635 12.122 0.680 0.664 1.2595 -0.2078 -0.1528 14246TIP3 OH213636 3.260 11.383 3.484 -0.2002 -0.8167 0.0590 14246TIP3 H113637 3.166 11.393 3.468 0.2082 2.0444 -1.0059 14246TIP3 H213638 3.267 11.374 3.579 -1.5176 -0.4542 0.2119 14247TIP3 OH213639 11.338 6.879 0.796 0.1438 -0.2529 0.2350 14247TIP3 H113640 11.372 6.823 0.726 0.9753 -0.7918 1.0459 14247TIP3 H213641 11.374 6.966 0.775 -2.2781 0.3771 -1.8030 14248TIP3 OH213642 9.053 0.295 4.513 -0.0442 -0.1901 0.2747 14248TIP3 H113643 9.074 0.302 4.420 -0.0996 -2.3348 0.0647 14248TIP3 H213644 8.959 0.283 4.516 -0.1433 0.5746 0.6853 14249TIP3 OH213645 8.106 1.198 13.269 0.1148 -0.3040 0.0420 14249TIP3 H113646 8.103 1.104 13.285 1.0822 -0.2197 0.8097 14249TIP3 H213647 8.181 1.229 13.318 -0.6254 1.0014 0.4177 14250TIP3 OH213648 8.214 6.460 9.595 0.0533 -0.1791 0.3894 14250TIP3 H113649 8.259 6.496 9.519 -1.9061 -0.7092 -1.1279 14250TIP3 H213650 8.129 6.505 9.596 -0.9024 -1.9000 0.7978 14251TIP3 OH213651 11.240 9.011 12.693 -0.2030 -0.3839 0.2219 14251TIP3 H113652 11.334 8.999 12.684 -0.4254 -0.6375 -3.6639 14251TIP3 H213653 11.222 9.096 12.652 -1.7134 -0.5117 0.5497 14252TIP3 OH213654 12.030 11.049 10.799 -0.4805 0.1464 0.0063 14252TIP3 H113655 11.935 11.037 10.795 -0.4679 -0.2145 0.6562 14252TIP3 H213656 12.044 11.121 10.860 -0.3340 0.0989 0.0320 14253TIP3 OH213657 7.336 9.451 14.252 -0.0131 0.0539 0.2487 14253TIP3 H113658 7.336 9.523 14.315 0.4402 -0.6795 1.1105 14253TIP3 H213659 7.423 9.412 14.260 0.0644 -0.0162 -0.8780 14254TIP3 OH213660 5.412 4.135 1.926 0.3358 0.2140 0.2006 14254TIP3 H113661 5.352 4.171 1.861 -0.1929 -1.5880 -0.3535 14254TIP3 H213662 5.414 4.201 1.996 -2.1936 0.4096 0.1808 14255TIP3 OH213663 6.675 11.352 12.155 -0.1642 0.6483 0.9546 14255TIP3 H113664 6.592 11.346 12.108 0.3624 -0.3002 0.1287 14255TIP3 H213665 6.659 11.419 12.222 -0.8070 2.3108 -0.7862 14256TIP3 OH213666 8.980 4.783 15.084 -0.0168 0.0705 -0.0891 14256TIP3 H113667 9.069 4.809 15.061 0.0771 -1.4061 -1.6428 14256TIP3 H213668 8.991 4.703 15.136 -0.4136 0.1785 0.1638 14257TIP3 OH213669 6.401 5.364 0.058 0.5060 0.1416 -1.0000 14257TIP3 H113670 6.448 5.280 0.051 0.6091 -0.2445 2.5695 14257TIP3 H213671 6.466 5.430 0.033 2.2047 -0.5755 1.1824 14258TIP3 OH213672 8.033 2.441 13.034 -0.6488 -0.6831 -0.1359 14258TIP3 H113673 8.052 2.388 12.957 -0.1004 -1.5278 0.5525 14258TIP3 H213674 8.039 2.531 13.004 1.5973 -0.9546 -0.6346 14259TIP3 OH213675 7.160 10.534 12.855 0.3068 -0.2868 -0.3643 14259TIP3 H113676 7.085 10.594 12.859 -1.7697 -2.5627 -2.1794 14259TIP3 H213677 7.175 10.509 12.947 -1.3981 0.0115 0.0383 14260TIP3 OH213678 5.941 9.009 0.311 -0.2397 0.4132 0.7349 14260TIP3 H113679 5.983 9.089 0.279 -1.1755 1.0286 1.0271 14260TIP3 H213680 5.977 8.997 0.399 -0.7059 0.9693 1.0056 14261TIP3 OH213681 9.554 9.216 12.195 -0.6454 0.2984 0.1103 14261TIP3 H113682 9.590 9.127 12.187 -2.1153 -0.1636 -2.4633 14261TIP3 H213683 9.459 9.204 12.195 -0.8806 1.8832 -0.7105 14262TIP3 OH213684 10.354 11.308 0.863 -0.1789 -0.3105 -0.4104 14262TIP3 H113685 10.268 11.345 0.886 0.0653 1.5185 -2.2278 14262TIP3 H213686 10.358 11.226 0.913 -2.7366 -0.1827 0.1576 14263TIP3 OH213687 6.973 7.590 2.884 0.2037 -0.2486 0.2087 14263TIP3 H113688 6.893 7.540 2.897 0.7065 -1.0569 0.3050 14263TIP3 H213689 6.944 7.674 2.850 -0.6832 -0.5294 0.2475 14264TIP3 OH213690 6.337 10.223 14.950 -0.0045 0.5238 0.2094 14264TIP3 H113691 6.337 10.240 15.044 -0.9729 0.0538 0.3048 14264TIP3 H213692 6.260 10.168 14.935 0.2198 0.4683 -0.8366 14265TIP3 OH213693 5.672 1.087 1.534 -0.6229 -0.2145 0.5257 14265TIP3 H113694 5.723 1.100 1.614 -0.0088 0.2590 0.0733 14265TIP3 H213695 5.700 1.159 1.477 -0.6762 -0.8412 -0.2997 14266TIP3 OH213696 1.484 5.837 13.445 0.5443 -0.0604 0.3735 14266TIP3 H113697 1.517 5.922 13.475 1.5167 -0.8193 1.5896 14266TIP3 H213698 1.453 5.853 13.356 0.8272 1.5303 0.5285 14267TIP3 OH213699 11.312 4.841 4.495 -0.5487 -0.0539 0.6954 14267TIP3 H113700 11.252 4.871 4.427 0.4214 -0.5314 -0.4164 14267TIP3 H213701 11.390 4.811 4.447 -0.8711 -3.0255 1.7716 14268TIP3 OH213702 0.752 9.576 11.830 0.7225 0.7736 0.7288 14268TIP3 H113703 0.759 9.639 11.901 0.1798 0.1538 1.3349 14268TIP3 H213704 0.802 9.500 11.859 -2.7514 -1.1400 2.3039 14269TIP3 OH213705 1.794 1.779 5.690 0.3521 -0.2340 0.2322 14269TIP3 H113706 1.721 1.812 5.742 -1.0500 -1.8596 -0.6042 14269TIP3 H213707 1.849 1.732 5.753 -0.0967 -0.2294 0.6345 14270TIP3 OH213708 6.005 6.824 13.799 -0.0047 -0.7996 0.0659 14270TIP3 H113709 6.099 6.833 13.816 -0.0870 0.6218 -0.0741 14270TIP3 H213710 5.969 6.790 13.881 0.4311 0.2123 0.7080 14271TIP3 OH213711 5.414 7.029 11.560 0.0741 -0.4299 -0.6210 14271TIP3 H113712 5.448 6.947 11.525 1.4799 -0.4715 0.7088 14271TIP3 H213713 5.483 7.060 11.619 -0.8752 1.1742 -0.2905 14272TIP3 OH213714 6.679 3.996 4.678 -0.6815 0.3782 -0.0795 14272TIP3 H113715 6.751 4.050 4.711 -1.2329 0.2264 1.4697 14272TIP3 H213716 6.619 4.058 4.638 0.5210 0.4519 -1.8606 14273TIP3 OH213717 10.664 0.407 1.667 -0.7532 -0.0091 -0.5958 14273TIP3 H113718 10.571 0.400 1.649 -0.5204 -0.1494 -1.8675 14273TIP3 H213719 10.697 0.317 1.656 -0.8241 -0.4795 2.2659 14274TIP3 OH213720 12.010 6.747 13.986 -0.1964 0.0872 -0.1658 14274TIP3 H113721 11.974 6.813 13.927 -0.6846 0.0142 0.0403 14274TIP3 H213722 11.933 6.699 14.017 0.1912 -0.9715 -0.7734 14275TIP3 OH213723 6.474 10.893 1.925 0.0743 -0.9976 -0.3800 14275TIP3 H113724 6.392 10.938 1.947 -0.7009 -2.8919 0.7737 14275TIP3 H213725 6.455 10.845 1.845 0.8271 0.3822 -1.4566 14276TIP3 OH213726 9.387 6.927 10.835 -0.8009 0.6896 0.0582 14276TIP3 H113727 9.361 6.934 10.743 -0.0413 -0.6729 -0.2837 14276TIP3 H213728 9.456 6.992 10.846 -0.0774 0.0554 -0.6524 14277TIP3 OH213729 0.901 1.034 13.995 -0.1793 0.0361 -0.3013 14277TIP3 H113730 0.860 1.120 13.995 -2.1176 -0.7579 2.1283 14277TIP3 H213731 0.983 1.046 14.044 -0.5926 0.4348 0.2969 14278TIP3 OH213732 0.925 6.333 14.880 0.1812 -0.1690 0.3343 14278TIP3 H113733 0.929 6.422 14.847 -0.1611 -1.0969 -2.4869 14278TIP3 H213734 1.015 6.300 14.873 0.6256 0.3251 2.7711 14279TIP3 OH213735 4.766 9.782 6.548 0.4420 0.0815 -0.0854 14279TIP3 H113736 4.678 9.777 6.512 1.1218 -1.5489 -1.6763 14279TIP3 H213737 4.789 9.875 6.542 -0.3062 0.1880 -1.8941 14280TIP3 OH213738 3.109 8.992 6.437 -0.3219 -0.0261 -0.2954 14280TIP3 H113739 3.036 8.935 6.414 1.4518 -2.0943 -1.1509 14280TIP3 H213740 3.077 9.080 6.419 -2.9441 -0.7477 0.4159 14281TIP3 OH213741 0.635 1.102 1.011 -0.4784 0.7538 0.0870 14281TIP3 H113742 0.645 1.008 0.992 0.4822 0.8723 -0.0690 14281TIP3 H213743 0.599 1.105 1.100 1.1186 0.2292 0.7862 14282TIP3 OH213744 9.919 7.285 2.812 0.4025 -0.5345 0.2923 14282TIP3 H113745 9.974 7.309 2.737 0.5193 -0.9389 0.2438 14282TIP3 H213746 9.872 7.365 2.834 -1.3419 -0.9192 -1.6457 14283TIP3 OH213747 0.686 3.226 11.488 -0.2085 0.1366 0.6578 14283TIP3 H113748 0.608 3.261 11.530 0.8087 1.7165 1.3464 14283TIP3 H213749 0.681 3.131 11.502 -1.9883 0.1971 0.6454 14284TIP3 OH213750 10.630 7.582 4.802 -0.1072 -0.0471 -0.1460 14284TIP3 H113751 10.673 7.575 4.717 1.8430 0.7370 0.7331 14284TIP3 H213752 10.564 7.651 4.790 0.1698 0.0782 -0.9968 14285TIP3 OH213753 11.347 11.841 2.002 0.4360 -0.2376 0.1446 14285TIP3 H113754 11.381 11.768 2.053 0.4429 0.0250 0.5238 14285TIP3 H213755 11.379 11.826 1.913 -1.4512 -1.8998 -0.3032 14286TIP3 OH213756 8.798 2.692 15.358 -0.0098 0.1743 -0.7197 14286TIP3 H113757 8.719 2.661 15.402 0.5369 -0.2047 0.0118 14286TIP3 H213758 8.859 2.619 15.363 0.3928 0.4605 -1.2816 14287TIP3 OH213759 2.299 3.760 12.956 0.2652 -0.0349 -0.0101 14287TIP3 H113760 2.310 3.687 12.896 -0.7844 -0.2058 -0.0175 14287TIP3 H213761 2.343 3.733 13.036 -0.2467 -0.7553 0.0403 14288TIP3 OH213762 7.287 2.620 5.151 0.2067 0.2852 0.4634 14288TIP3 H113763 7.322 2.639 5.238 -1.5325 1.3357 0.9951 14288TIP3 H213764 7.319 2.532 5.132 1.7082 0.5430 1.5800 14289TIP3 OH213765 2.481 0.977 5.720 -0.0188 0.4328 0.6023 14289TIP3 H113766 2.564 0.968 5.768 0.4707 -2.0636 -0.5239 14289TIP3 H213767 2.508 0.998 5.630 -0.7068 1.0345 0.5280 14290TIP3 OH213768 11.847 11.674 5.944 0.4621 0.0196 0.6849 14290TIP3 H113769 11.851 11.767 5.962 0.8847 0.2784 -0.5986 14290TIP3 H213770 11.771 11.642 5.993 0.1206 1.0933 0.8718 14291TIP3 OH213771 2.316 6.324 13.192 0.0226 0.4631 0.3383 14291TIP3 H113772 2.229 6.285 13.204 -0.6512 1.9644 0.5611 14291TIP3 H213773 2.374 6.269 13.244 -0.4950 -1.5118 -1.0815 14292TIP3 OH213774 0.199 11.839 0.207 -0.3213 -0.7633 0.1810 14292TIP3 H113775 0.281 11.870 0.246 -0.1413 -1.0918 0.0710 14292TIP3 H213776 0.153 11.795 0.280 -1.3943 1.2631 0.8026 14293TIP3 OH213777 2.244 2.559 11.977 0.1012 0.0656 0.0472 14293TIP3 H113778 2.189 2.637 11.979 -2.2607 -1.4896 1.4726 14293TIP3 H213779 2.229 2.521 11.890 2.1026 1.6395 -1.0753 14294TIP3 OH213780 0.782 0.232 1.425 0.0836 0.6308 0.0420 14294TIP3 H113781 0.812 0.164 1.364 0.7657 1.1534 -0.2256 14294TIP3 H213782 0.860 0.284 1.443 -0.4387 1.3825 0.1933 14295TIP3 OH213783 1.953 5.027 13.356 0.1038 -0.4237 -0.5442 14295TIP3 H113784 1.863 5.033 13.387 0.2165 -0.6091 -0.1605 14295TIP3 H213785 1.969 5.109 13.310 0.1903 0.2396 0.6336 14296TIP3 OH213786 0.735 5.526 0.074 -0.6867 0.0770 0.4561 14296TIP3 H113787 0.723 5.589 0.002 0.7402 -1.0620 -0.8554 14296TIP3 H213788 0.760 5.445 0.030 -0.1968 -0.7757 2.2420 14297TIP3 OH213789 8.125 8.594 9.596 -0.4376 0.5332 -0.4985 14297TIP3 H113790 8.171 8.516 9.565 -1.3488 -0.4910 0.6292 14297TIP3 H213791 8.174 8.667 9.559 0.1152 -0.5657 -2.0574 14298TIP3 OH213792 7.652 9.854 10.410 -0.3270 -0.2021 -0.2297 14298TIP3 H113793 7.644 9.831 10.503 1.0236 0.3669 0.0486 14298TIP3 H213794 7.564 9.840 10.375 -0.8779 -0.3891 1.1392 14299TIP3 OH213795 0.064 6.458 0.287 0.4862 -0.0855 -0.3924 14299TIP3 H113796 0.149 6.431 0.252 0.8439 0.2737 0.1807 14299TIP3 H213797 0.009 6.470 0.209 0.9790 -0.2541 -0.7715 14300TIP3 OH213798 7.737 7.715 10.372 0.9956 0.6212 -0.1231 14300TIP3 H113799 7.660 7.760 10.406 0.6067 0.4651 -0.7766 14300TIP3 H213800 7.775 7.671 10.448 -0.6611 -0.8989 -0.0955 14301TIP3 OH213801 11.634 0.468 11.323 -0.0136 -0.9455 0.4303 14301TIP3 H113802 11.552 0.422 11.304 -0.3579 -0.2459 0.1640 14301TIP3 H213803 11.691 0.401 11.360 -0.2761 -1.7330 -0.5342 14302TIP3 OH213804 9.457 1.045 3.488 -0.2062 -0.2382 -0.0332 14302TIP3 H113805 9.457 0.998 3.572 -1.7552 -0.5443 -0.1841 14302TIP3 H213806 9.419 1.130 3.509 -3.6834 -1.4317 -0.9566 14303TIP3 OH213807 9.229 11.894 0.527 -0.5618 -0.0670 0.1301 14303TIP3 H113808 9.135 11.890 0.542 -0.6851 0.1587 -0.6050 14303TIP3 H213809 9.242 11.854 0.441 -0.0871 0.7709 -0.1964 14304TIP3 OH213810 11.431 5.361 5.357 -0.3224 -0.4117 0.6840 14304TIP3 H113811 11.437 5.268 5.336 0.5113 -0.1824 -0.1553 14304TIP3 H213812 11.492 5.403 5.297 -1.3875 0.7818 0.3925 14305TIP3 OH213813 6.788 1.645 11.243 -0.0068 0.1282 0.0570 14305TIP3 H113814 6.791 1.736 11.273 -3.2204 0.2472 0.3779 14305TIP3 H213815 6.743 1.650 11.159 -0.1115 -1.1500 0.0316 14306TIP3 OH213816 6.031 10.943 12.755 -0.2939 -0.0551 -0.4693 14306TIP3 H113817 5.955 10.938 12.696 -1.3058 -1.4023 0.8693 14306TIP3 H213818 5.995 10.979 12.836 0.8506 0.7506 -0.2969 14307TIP3 OH213819 11.009 11.478 12.801 -0.3297 -0.2977 -0.5866 14307TIP3 H113820 10.930 11.533 12.801 -0.2886 -0.2372 -0.7241 14307TIP3 H213821 11.001 11.424 12.723 0.1142 0.2195 -0.9958 14308TIP3 OH213822 2.887 7.759 11.947 0.0038 -0.4395 -0.4435 14308TIP3 H113823 2.975 7.733 11.976 0.0836 -0.9964 -1.1900 14308TIP3 H213824 2.828 7.720 12.011 0.1799 -1.7122 -1.0385 14309TIP3 OH213825 5.466 10.557 10.161 0.1196 -0.4559 0.0697 14309TIP3 H113826 5.371 10.564 10.177 0.0934 1.6494 -0.6744 14309TIP3 H213827 5.473 10.492 10.091 -0.9951 0.6965 -1.1966 14310TIP3 OH213828 8.859 8.550 14.629 -0.1269 0.0947 -0.1771 14310TIP3 H113829 8.934 8.583 14.677 -1.0775 1.7790 0.2408 14310TIP3 H213830 8.831 8.624 14.575 -2.2124 -0.0570 0.6042 14311TIP3 OH213831 3.265 7.146 12.044 -0.4295 -0.0728 0.8845 14311TIP3 H113832 3.276 7.058 12.007 0.4440 0.6977 -0.8389 14311TIP3 H213833 3.209 7.192 11.980 -0.9014 0.6209 1.7733 14312TIP3 OH213834 11.272 4.897 10.676 -0.0184 -0.5603 -0.3485 14312TIP3 H113835 11.289 4.879 10.584 -0.5454 1.8681 -1.0092 14312TIP3 H213836 11.226 4.981 10.676 1.4794 0.3942 2.2044 14313TIP3 OH213837 1.430 2.245 12.589 0.3748 0.3607 0.1339 14313TIP3 H113838 1.456 2.337 12.592 -0.1402 0.6579 -2.4009 14313TIP3 H213839 1.357 2.239 12.651 0.4455 1.6499 0.3757 14314TIP3 OH213840 7.805 8.758 0.113 0.1647 0.3805 -0.6645 14314TIP3 H113841 7.767 8.843 0.090 -1.5186 0.5216 2.1500 14314TIP3 H213842 7.730 8.698 0.112 0.8745 -0.5334 -0.2169 14315TIP3 OH213843 0.109 9.511 3.677 0.2386 0.1418 0.0114 14315TIP3 H113844 0.069 9.591 3.710 1.0254 0.9520 -0.9552 14315TIP3 H213845 0.037 9.464 3.633 0.1041 1.0955 -0.8234 14316TIP3 OH213846 8.722 1.998 13.744 -0.1538 0.0756 -0.0731 14316TIP3 H113847 8.709 1.905 13.761 -0.0755 0.2948 1.3702 14316TIP3 H213848 8.641 2.027 13.701 1.2969 -1.3943 -4.2624 14317TIP3 OH213849 11.450 12.029 2.146 0.1548 0.8103 0.2538 14317TIP3 H113850 11.461 12.086 2.070 0.0125 1.0822 0.4374 14317TIP3 H213851 11.402 11.953 2.112 -0.9865 1.4843 0.3349 14318TIP3 OH213852 7.508 3.720 4.783 -0.3894 -0.0473 0.3448 14318TIP3 H113853 7.495 3.782 4.711 -1.1334 0.2826 0.7582 14318TIP3 H213854 7.433 3.733 4.840 -0.0857 -0.6968 0.9062 14319TIP3 OH213855 6.685 6.564 10.942 -0.0271 0.4852 -0.1879 14319TIP3 H113856 6.780 6.557 10.929 -0.2006 0.0689 -1.2675 14319TIP3 H213857 6.650 6.480 10.915 -0.6019 0.1476 1.4725 14320TIP3 OH213858 3.242 9.677 6.277 -0.5534 0.0674 -0.1078 14320TIP3 H113859 3.237 9.757 6.330 -0.2453 0.3775 -0.5294 14320TIP3 H213860 3.232 9.606 6.339 -0.5037 0.4327 0.3236 14321TIP3 OH213861 12.042 5.232 4.325 -0.1351 -0.1733 0.0568 14321TIP3 H113862 12.069 5.157 4.272 2.3061 0.2065 0.6710 14321TIP3 H213863 11.977 5.277 4.270 -0.4987 -1.8400 -0.9645 14322TIP3 OH213864 5.992 0.306 14.618 -0.0114 -0.0576 0.3285 14322TIP3 H113865 5.946 0.335 14.539 -0.9502 1.6129 1.4134 14322TIP3 H213866 6.078 0.347 14.610 0.2013 -0.5923 -0.2137 14323TIP3 OH213867 3.612 10.079 4.431 -0.3496 -1.2175 -0.0874 14323TIP3 H113868 3.581 10.006 4.378 0.3014 -0.6819 -1.2302 14323TIP3 H213869 3.536 10.105 4.483 -1.5944 -0.5481 -2.1393 14324TIP3 OH213870 11.376 7.025 4.308 -0.2946 0.1463 0.5899 14324TIP3 H113871 11.437 7.034 4.381 -0.7862 1.2031 0.8931 14324TIP3 H213872 11.311 7.094 4.323 -0.9944 -0.3150 -0.2696 14325TIP3 OH213873 4.224 11.390 2.804 -0.0672 0.4444 0.4461 14325TIP3 H113874 4.236 11.368 2.711 -1.2770 -0.8946 0.5822 14325TIP3 H213875 4.313 11.396 2.839 0.4184 1.3281 -0.8711 14326TIP3 OH213876 11.414 0.157 4.349 -1.0803 0.2161 -0.4469 14326TIP3 H113877 11.395 0.191 4.261 -0.4596 0.5891 -0.4449 14326TIP3 H213878 11.510 0.148 4.350 -0.9940 1.1016 0.5081 14327TIP3 OH213879 9.822 0.147 13.435 0.1022 0.0971 -0.5971 14327TIP3 H113880 9.916 0.132 13.420 0.5664 -0.6614 2.4253 14327TIP3 H213881 9.816 0.241 13.451 0.1084 0.3482 -1.9278 14328TIP3 OH213882 10.286 3.062 15.201 0.3741 0.0851 0.1496 14328TIP3 H113883 10.196 3.069 15.233 0.5110 0.3942 0.4737 14328TIP3 H213884 10.336 3.120 15.258 0.7215 0.1940 -0.2617 14329TIP3 OH213885 3.932 11.737 5.993 -0.2593 -0.4039 0.4936 14329TIP3 H113886 3.978 11.746 6.077 -1.0232 0.3116 0.8558 14329TIP3 H213887 3.844 11.708 6.018 -0.0089 -1.8642 -0.1913 14330TIP3 OH213888 2.221 2.556 1.079 0.8598 0.1688 0.2840 14330TIP3 H113889 2.314 2.557 1.100 0.7874 1.3641 0.6597 14330TIP3 H213890 2.185 2.485 1.131 1.4379 0.1925 0.7284 14331TIP3 OH213891 7.984 1.782 10.004 0.3828 -0.2764 -0.3920 14331TIP3 H113892 8.033 1.701 9.987 1.1603 0.0065 0.4192 14331TIP3 H213893 7.941 1.766 10.089 -3.5099 -1.7194 -2.3879 14332TIP3 OH213894 3.245 10.251 2.498 -0.1330 -0.3407 0.5868 14332TIP3 H113895 3.297 10.230 2.420 -0.2149 -2.2733 0.9881 14332TIP3 H213896 3.163 10.286 2.465 0.7586 1.1993 -0.0971 14333TIP3 OH213897 1.066 9.225 2.229 0.1887 -0.5252 -0.0356 14333TIP3 H113898 1.039 9.199 2.317 1.7147 -1.5325 0.1658 14333TIP3 H213899 1.102 9.146 2.190 4.5395 0.9776 0.4140 14334TIP3 OH213900 10.137 7.307 11.131 -0.0054 -0.1273 0.5325 14334TIP3 H113901 10.197 7.374 11.165 -1.6636 2.6818 -1.6192 14334TIP3 H213902 10.050 7.338 11.157 -0.8894 -0.9545 -1.2904 14335TIP3 OH213903 3.820 9.645 3.006 0.0725 -0.1805 0.0505 14335TIP3 H113904 3.862 9.608 3.083 2.1221 0.4040 -0.6968 14335TIP3 H213905 3.858 9.597 2.932 -1.1654 -0.1270 -0.6450 14336TIP3 OH213906 3.580 5.111 0.735 0.2099 0.2280 -0.0792 14336TIP3 H113907 3.647 5.048 0.764 0.7598 0.8565 0.0507 14336TIP3 H213908 3.499 5.061 0.735 0.9908 -1.1926 -2.3908 14337TIP3 OH213909 5.119 9.786 10.649 -0.1062 -0.7625 0.0010 14337TIP3 H113910 5.031 9.823 10.641 -1.3532 -3.0352 1.7755 14337TIP3 H213911 5.168 9.852 10.699 -1.5680 -0.4865 1.1570 14338TIP3 OH213912 2.543 6.660 5.248 -0.8297 0.5426 -0.5082 14338TIP3 H113913 2.450 6.637 5.256 -0.6419 0.1409 0.6276 14338TIP3 H213914 2.589 6.576 5.255 -0.3210 0.8739 0.1357 14339TIP3 OH213915 6.309 1.946 1.982 0.9336 -0.1934 0.5783 14339TIP3 H113916 6.399 1.919 2.000 1.0490 0.1635 0.5326 14339TIP3 H213917 6.261 1.863 1.971 1.1588 -0.3885 1.0533 14340TIP3 OH213918 5.732 0.617 13.416 0.1443 -0.2325 -0.1737 14340TIP3 H113919 5.796 0.580 13.356 -0.3594 -2.2853 0.4763 14340TIP3 H213920 5.659 0.642 13.359 0.6646 0.1871 -0.6769 14341TIP3 OH213921 0.878 5.260 3.734 0.1211 -0.3857 -0.0493 14341TIP3 H113922 0.951 5.274 3.672 -0.1370 0.5154 -0.1582 14341TIP3 H213923 0.879 5.166 3.750 -0.0656 -0.7091 -1.7578 14342TIP3 OH213924 11.392 0.443 3.882 0.1645 0.2471 -0.3678 14342TIP3 H113925 11.392 0.414 3.790 -0.6240 0.1493 -0.3464 14342TIP3 H213926 11.325 0.511 3.885 0.4209 0.4813 0.0701 14343TIP3 OH213927 6.671 11.222 10.730 0.1971 0.6217 0.2157 14343TIP3 H113928 6.739 11.290 10.732 0.7861 0.0357 0.5866 14343TIP3 H213929 6.694 11.167 10.656 -0.4890 1.0242 -0.3077 14344TIP3 OH213930 4.198 11.406 9.962 0.1143 -0.3416 -0.1325 14344TIP3 H113931 4.181 11.321 10.001 0.5452 0.1764 1.2288 14344TIP3 H213932 4.210 11.387 9.869 0.5908 -1.8244 0.2009 14345TIP3 OH213933 3.491 11.551 2.391 -0.2296 -0.0832 -0.3634 14345TIP3 H113934 3.468 11.614 2.323 0.8204 0.6847 -0.0275 14345TIP3 H213935 3.524 11.475 2.344 1.8633 0.9858 -0.7189 14346TIP3 OH213936 10.214 2.581 13.516 -0.4028 -0.2832 0.0522 14346TIP3 H113937 10.270 2.529 13.574 -1.1083 -1.3521 -0.2094 14346TIP3 H213938 10.130 2.585 13.561 -0.2275 1.0725 0.3051 14347TIP3 OH213939 7.244 12.061 11.733 -0.2651 0.0317 -0.4007 14347TIP3 H113940 7.297 0.008 11.771 1.9578 -1.7718 0.0268 14347TIP3 H213941 7.274 11.982 11.777 -2.9544 -1.2102 -0.5963 14348TIP3 OH213942 9.273 0.511 9.409 0.2185 0.3789 0.2268 14348TIP3 H113943 9.356 0.494 9.453 0.0969 -0.7472 0.0477 14348TIP3 H213944 9.236 0.424 9.394 -1.7501 0.8812 1.7587 14349TIP3 OH213945 3.186 2.585 10.918 0.3281 0.1560 0.1474 14349TIP3 H113946 3.224 2.526 10.853 1.0186 -0.2851 0.9316 14349TIP3 H213947 3.092 2.581 10.903 0.3157 -1.5612 0.5274 14350TIP3 OH213948 0.430 6.159 12.709 -0.8874 -0.3211 0.0281 14350TIP3 H113949 0.378 6.238 12.691 0.0434 -0.0693 -1.7502 14350TIP3 H213950 0.460 6.170 12.799 -0.1541 1.7586 -0.4136 14351TIP3 OH213951 3.107 7.618 0.522 -0.1705 0.1680 -0.1376 14351TIP3 H113952 3.039 7.611 0.456 0.4515 -0.0756 -0.7676 14351TIP3 H213953 3.063 7.602 0.605 -0.8918 0.1200 -0.5282 14352TIP3 OH213954 4.032 2.208 5.154 -0.1516 -0.0510 -0.2583 14352TIP3 H113955 4.006 2.266 5.225 -0.6536 0.4834 -0.8758 14352TIP3 H213956 4.119 2.239 5.129 0.7759 -1.3028 1.2308 14353TIP3 OH213957 10.462 5.580 0.221 0.1562 0.2403 -0.7136 14353TIP3 H113958 10.484 5.633 0.298 0.2633 0.2483 -0.7491 14353TIP3 H213959 10.532 5.515 0.216 0.0945 0.1757 -0.7446 14354TIP3 OH213960 2.142 4.484 12.263 -0.2111 -0.3644 -0.0348 14354TIP3 H113961 2.194 4.429 12.321 0.4279 -1.1967 -1.3465 14354TIP3 H213962 2.085 4.533 12.322 0.7093 -0.8455 1.3141 14355TIP3 OH213963 4.901 2.173 3.196 0.1579 -0.3069 -0.0524 14355TIP3 H113964 4.816 2.181 3.154 0.1816 -0.4422 -0.1283 14355TIP3 H213965 4.936 2.262 3.198 -0.5975 -0.0144 1.2844 14356TIP3 OH213966 5.150 10.516 1.160 -0.0959 0.8150 -0.0863 14356TIP3 H113967 5.209 10.494 1.233 -0.4463 -0.2473 -0.1102 14356TIP3 H213968 5.062 10.501 1.195 -0.2462 -0.3185 -0.9168 14357TIP3 OH213969 1.506 5.093 10.233 -0.0994 0.4743 -0.5174 14357TIP3 H113970 1.566 5.082 10.307 0.2295 0.3542 -0.7947 14357TIP3 H213971 1.564 5.097 10.157 -0.4315 0.6454 -0.7630 14358TIP3 OH213972 0.858 2.370 14.061 0.6344 -0.1468 -0.4305 14358TIP3 H113973 0.843 2.428 13.986 2.1211 1.8801 0.7309 14358TIP3 H213974 0.939 2.323 14.038 1.2000 0.6190 -0.0465 14359TIP3 OH213975 1.182 11.228 12.853 0.1459 0.6226 0.6698 14359TIP3 H113976 1.215 11.207 12.940 -0.3125 0.4740 0.8059 14359TIP3 H213977 1.135 11.150 12.825 -0.0949 0.8359 0.4749 14360TIP3 OH213978 4.655 0.355 9.807 -0.0705 0.1883 1.3462 14360TIP3 H113979 4.645 0.442 9.847 -1.8210 -0.5428 2.6044 14360TIP3 H213980 4.566 0.328 9.786 0.2280 -2.0075 2.5879 14361TIP3 OH213981 5.237 4.741 0.814 -0.4404 0.5261 -0.0060 14361TIP3 H113982 5.147 4.711 0.810 -0.2498 -0.3166 1.5081 14361TIP3 H213983 5.231 4.831 0.847 -0.7176 0.4813 0.0628 14362TIP3 OH213984 5.002 9.694 2.785 -0.1954 0.1470 0.1431 14362TIP3 H113985 5.098 9.692 2.787 -0.2105 0.3763 1.4012 14362TIP3 H213986 4.978 9.616 2.733 0.6323 -0.9836 1.3894 14363TIP3 OH213987 3.983 7.967 2.625 0.2720 -0.0276 0.1781 14363TIP3 H113988 4.008 7.970 2.532 -0.0634 1.5982 0.1212 14363TIP3 H213989 4.001 7.877 2.651 -0.3766 -0.7543 -1.6810 14364TIP3 OH213990 0.523 10.286 1.036 -0.4451 0.0540 -0.6873 14364TIP3 H113991 0.600 10.292 1.093 -0.5244 -1.4149 -0.3726 14364TIP3 H213992 0.554 10.239 0.959 -0.4630 1.5894 -1.6809 14365TIP3 OH213993 1.412 4.050 13.610 -0.1695 -0.4822 -0.0393 14365TIP3 H113994 1.321 4.078 13.620 0.2374 0.7576 0.3476 14365TIP3 H213995 1.461 4.132 13.603 0.9104 -1.1436 -0.3374 14366TIP3 OH213996 12.012 2.913 2.590 -0.4013 0.2498 -0.2038 14366TIP3 H113997 12.012 3.001 2.628 1.3831 -0.1689 0.8610 14366TIP3 H213998 12.061 2.860 2.653 2.3081 -0.5973 -2.8361 14367TIP3 OH213999 11.056 0.144 13.882 0.2698 0.0633 0.3500 14367TIP3 H114000 11.141 0.183 13.860 -0.4205 2.2617 1.3781 14367TIP3 H214001 11.006 0.150 13.800 0.6065 0.0632 0.1390 14368TIP3 OH214002 1.741 4.513 12.808 0.5250 -0.0474 0.1404 14368TIP3 H114003 1.833 4.489 12.811 0.4174 -0.4909 -0.1096 14368TIP3 H214004 1.698 4.442 12.761 0.0105 0.0215 0.4891 14369TIP3 OH214005 4.010 3.383 15.306 -0.1705 -0.0294 0.2990 14369TIP3 H114006 4.043 3.295 15.326 0.2020 0.2762 1.0675 14369TIP3 H214007 4.053 3.440 15.370 -1.4990 0.5166 0.7304 14370TIP3 OH214008 11.560 9.233 12.811 -0.1912 0.1320 -0.2222 14370TIP3 H114009 11.539 9.172 12.740 -1.2319 0.8727 -0.5611 14370TIP3 H214010 11.478 9.277 12.831 0.1727 0.2255 1.1861 14371TIP3 OH214011 6.017 12.014 3.082 -0.4091 -0.2054 -0.5094 14371TIP3 H114012 6.105 11.978 3.076 0.0898 0.6280 1.2563 14371TIP3 H214013 6.028 12.107 3.065 -0.6554 0.1988 1.3476 14372TIP3 OH214014 2.849 2.551 0.633 0.0699 0.0241 -0.1152 14372TIP3 H114015 2.907 2.627 0.624 0.0672 0.0022 -0.3239 14372TIP3 H214016 2.907 2.478 0.653 0.0187 0.1860 0.6353 14373TIP3 OH214017 5.660 3.828 10.385 0.3402 0.1238 -0.2379 14373TIP3 H114018 5.655 3.768 10.311 -2.2729 0.6828 -0.5992 14373TIP3 H214019 5.741 3.803 10.431 0.6896 -1.9039 -1.8267 14374TIP3 OH214020 9.190 9.000 13.697 0.1255 -0.5534 -0.0722 14374TIP3 H114021 9.154 8.921 13.658 -1.5634 0.0858 0.1070 14374TIP3 H214022 9.114 9.049 13.728 1.2514 -0.1817 2.4032 14375TIP3 OH214023 8.781 10.408 10.389 0.0496 0.1922 -0.0351 14375TIP3 H114024 8.862 10.448 10.419 -0.0443 0.0094 0.4797 14375TIP3 H214025 8.739 10.375 10.469 -0.2624 -0.2079 -0.3545 14376TIP3 OH214026 9.058 0.719 2.612 0.3885 0.0775 -0.2209 14376TIP3 H114027 9.015 0.750 2.692 1.6881 -1.2241 1.0663 14376TIP3 H214028 9.006 0.755 2.540 -1.0348 1.0064 1.2156 14377TIP3 OH214029 9.085 2.220 4.052 0.1200 -0.6349 0.3717 14377TIP3 H114030 9.156 2.215 4.116 -0.5329 -1.7977 1.0314 14377TIP3 H214031 9.021 2.154 4.081 -1.7627 1.1104 0.4563 14378TIP3 OH214032 11.237 1.978 15.292 -0.2028 -0.3171 0.0698 14378TIP3 H114033 11.199 2.024 15.217 1.2900 1.1826 0.1562 14378TIP3 H214034 11.326 1.957 15.264 -0.1079 -1.0856 0.8963 14379TIP3 OH214035 9.496 2.735 4.602 0.5306 0.3014 -0.3279 14379TIP3 H114036 9.470 2.678 4.530 -0.3395 1.2706 -0.7986 14379TIP3 H214037 9.570 2.690 4.642 -0.4667 -1.4376 -0.3350 14380TIP3 OH214038 9.933 11.160 0.768 0.0800 -0.7072 0.0715 14380TIP3 H114039 9.849 11.115 0.759 -0.1749 -0.4515 1.0500 14380TIP3 H214040 9.930 11.200 0.855 0.4599 0.8560 -0.5852 14381TIP3 OH214041 6.660 8.005 11.660 0.2696 0.1700 0.2848 14381TIP3 H114042 6.577 8.045 11.633 0.1475 -0.0161 0.3814 14381TIP3 H214043 6.635 7.935 11.721 0.4406 -0.4315 -0.3260 14382TIP3 OH214044 3.324 3.212 0.181 0.4950 0.2660 -0.0529 14382TIP3 H114045 3.323 3.199 0.087 -0.8699 -0.9976 0.0890 14382TIP3 H214046 3.412 3.245 0.201 0.4005 1.7373 -1.8785 14383TIP3 OH214047 10.371 10.706 3.901 -0.4741 -0.1525 -0.3914 14383TIP3 H114048 10.351 10.681 3.991 2.6159 0.7998 0.6993 14383TIP3 H214049 10.394 10.624 3.857 -0.4768 -0.4535 0.1634 14384TIP3 OH214050 7.874 1.275 9.645 -0.5321 -0.3026 -0.1688 14384TIP3 H114051 7.909 1.237 9.564 -0.8680 -0.7883 -0.0899 14384TIP3 H214052 7.794 1.225 9.662 -1.3449 0.8771 -0.4120 14385TIP3 OH214053 8.705 1.220 3.239 0.0913 0.5778 0.3281 14385TIP3 H114054 8.611 1.212 3.255 -0.0353 0.3459 -0.4991 14385TIP3 H214055 8.744 1.149 3.291 -0.2919 -0.0049 -0.1591 14386TIP3 OH214056 1.431 0.062 2.637 -0.2833 -0.3277 -0.2542 14386TIP3 H114057 1.396 0.004 2.569 -1.1949 1.2987 -1.2415 14386TIP3 H214058 1.482 0.127 2.589 -0.4166 0.4878 0.6849 14387TIP3 OH214059 11.529 0.167 1.609 0.0628 -0.3579 0.3728 14387TIP3 H114060 11.548 0.085 1.655 -0.8573 -1.6667 -1.4363 14387TIP3 H214061 11.481 0.139 1.530 0.5384 1.8521 -0.7708 14388TIP3 OH214062 2.891 9.941 10.229 -0.0857 -0.1955 -0.2349 14388TIP3 H114063 2.923 9.891 10.304 2.6936 1.9327 0.1299 14388TIP3 H214064 2.819 9.994 10.264 0.0505 -0.4703 0.4793 14389TIP3 OH214065 3.878 10.870 10.136 -0.1384 0.6165 0.7798 14389TIP3 H114066 3.917 10.941 10.187 2.8320 -0.0964 -0.2461 14389TIP3 H214067 3.928 10.871 10.054 -1.8348 -0.9930 -0.3421 14390TIP3 OH214068 10.352 0.356 10.926 0.1542 0.1450 -0.2312 14390TIP3 H114069 10.408 0.303 10.983 -0.1968 -0.1244 -0.1304 14390TIP3 H214070 10.269 0.361 10.972 -0.8006 -1.7669 -1.6070 14391TIP3 OH214071 0.177 3.421 11.043 0.2132 0.3376 0.7286 14391TIP3 H114072 0.162 3.513 11.064 -1.7347 0.3319 -0.3700 14391TIP3 H214073 0.150 3.374 11.122 -0.6557 0.6233 0.6112 14392TIP3 OH214074 5.391 8.027 11.246 -0.1254 0.1182 0.3274 14392TIP3 H114075 5.326 7.960 11.267 1.1874 -1.1808 0.4196 14392TIP3 H214076 5.398 8.025 11.151 0.5391 -0.5148 0.3809 14393TIP3 OH214077 11.654 9.030 13.750 -0.0686 -0.2818 0.2469 14393TIP3 H114078 11.587 9.062 13.689 -0.8686 -1.6361 0.3736 14393TIP3 H214079 11.608 9.021 13.833 0.3950 -0.7165 0.4615 14394TIP3 OH214080 7.374 0.135 3.302 -0.0260 0.8359 0.7080 14394TIP3 H114081 7.346 0.061 3.247 0.4387 -0.5592 2.2586 14394TIP3 H214082 7.293 0.181 3.323 -0.2223 1.4052 -1.0802 14395TIP3 OH214083 11.825 0.196 11.033 0.1345 0.3243 -0.3810 14395TIP3 H114084 11.737 0.230 11.047 -0.9283 -2.0361 -0.7516 14395TIP3 H214085 11.833 0.189 10.938 0.3633 -0.2307 -0.3282 14396TIP3 OH214086 6.956 11.196 4.215 -0.1007 0.1462 0.4249 14396TIP3 H114087 6.897 11.201 4.290 0.2978 -1.5680 0.8869 14396TIP3 H214088 6.943 11.108 4.179 1.7724 -0.0933 0.2215 14397TIP3 OH214089 2.847 7.353 13.924 -0.4555 0.2728 0.0716 14397TIP3 H114090 2.909 7.375 13.993 -0.0758 -0.5757 0.0196 14397TIP3 H214091 2.869 7.263 13.901 -1.3161 0.1666 -0.3665 14398TIP3 OH214092 0.478 8.286 4.024 0.3861 -0.5961 0.3096 14398TIP3 H114093 0.402 8.312 3.973 0.7705 -1.8992 -1.0195 14398TIP3 H214094 0.551 8.333 3.985 0.1735 1.5459 2.3136 14399TIP3 OH214095 2.577 8.777 2.164 0.4082 -0.8819 0.0773 14399TIP3 H114096 2.661 8.793 2.206 0.4331 -0.7766 -0.0114 14399TIP3 H214097 2.516 8.762 2.236 0.8162 -2.5620 0.1029 14400TIP3 OH214098 3.286 2.928 1.276 -0.2732 0.1793 0.7596 14400TIP3 H114099 3.248 2.840 1.278 -1.0191 0.4194 -0.9706 14400TIP3 H214100 3.359 2.924 1.338 0.1026 -1.8698 0.2674 14401TIP3 OH214101 4.557 3.644 10.628 -0.1279 0.5615 -0.1220 14401TIP3 H114102 4.585 3.732 10.601 -2.4942 0.7709 -2.2158 14401TIP3 H214103 4.487 3.660 10.691 1.4766 0.0795 1.8724 14402TIP3 OH214104 11.506 0.690 13.176 0.7777 0.5407 0.4280 14402TIP3 H114105 11.451 0.695 13.254 0.5995 0.5622 0.2996 14402TIP3 H214106 11.521 0.781 13.151 1.8781 0.5897 1.1684 14403TIP3 OH214107 12.017 10.250 0.577 -0.2583 -0.3047 -0.1463 14403TIP3 H114108 11.932 10.268 0.619 0.3946 1.6341 0.4546 14403TIP3 H214109 12.079 10.244 0.649 0.3427 -0.2659 -0.6512 14404TIP3 OH214110 9.923 0.185 15.191 0.1310 -0.6630 0.4223 14404TIP3 H114111 9.988 0.135 15.141 0.9141 0.7437 -0.0199 14404TIP3 H214112 9.840 0.168 15.146 0.2316 -2.1487 0.7413 14405TIP3 OH214113 9.778 4.867 4.447 -0.0441 -0.5086 0.2831 14405TIP3 H114114 9.751 4.790 4.398 0.7781 0.0814 -1.1711 14405TIP3 H214115 9.845 4.835 4.507 -0.0634 -1.0143 0.0420 14406TIP3 OH214116 5.394 3.356 4.366 0.1234 0.3878 0.3533 14406TIP3 H114117 5.451 3.310 4.305 0.6614 -1.2042 1.9324 14406TIP3 H214118 5.306 3.343 4.331 0.2292 -2.1548 0.7923 14407TIP3 OH214119 10.616 5.002 11.985 -0.3517 -0.5043 -0.1087 14407TIP3 H114120 10.637 4.978 12.075 -0.5574 -1.5975 -0.3397 14407TIP3 H214121 10.521 5.005 11.982 -0.4224 -2.2598 -0.7068 14408TIP3 OH214122 9.363 1.338 9.821 -0.2388 -0.0520 0.2039 14408TIP3 H114123 9.414 1.336 9.902 1.0965 1.5915 -0.5233 14408TIP3 H214124 9.356 1.431 9.800 0.1250 -0.4730 -1.9669 14409TIP3 OH214125 3.220 9.007 9.630 -0.2890 -0.1378 -0.3338 14409TIP3 H114126 3.243 9.100 9.629 0.2749 -0.2770 -0.9713 14409TIP3 H214127 3.182 8.993 9.716 -0.3393 0.6755 -0.2132 14410TIP3 OH214128 2.640 9.025 4.637 -0.5034 0.3760 0.0651 14410TIP3 H114129 2.717 9.016 4.693 1.5066 0.8184 -2.4308 14410TIP3 H214130 2.617 8.935 4.613 -1.3273 0.1907 1.4807 14411TIP3 OH214131 8.596 0.593 10.666 0.0811 -0.1276 -0.3339 14411TIP3 H114132 8.600 0.565 10.574 -1.8564 0.2512 -0.5630 14411TIP3 H214133 8.590 0.511 10.715 0.4877 -0.3038 -0.5666 14412TIP3 OH214134 0.830 8.959 0.437 -0.6906 -0.4561 0.2338 14412TIP3 H114135 0.803 9.042 0.397 0.2269 0.7014 1.8624 14412TIP3 H214136 0.881 8.915 0.369 -0.6958 0.5885 -0.4699 14413TIP3 OH214137 9.583 3.361 2.827 0.1309 0.2402 0.5572 14413TIP3 H114138 9.592 3.293 2.894 0.0720 0.0873 0.4101 14413TIP3 H214139 9.492 3.355 2.798 0.7620 -1.4094 -1.3418 14414TIP3 OH214140 3.123 7.032 10.995 0.2905 -0.3665 0.0727 14414TIP3 H114141 3.161 7.116 10.967 1.8734 -1.5207 -1.5163 14414TIP3 H214142 3.053 7.016 10.932 -2.0108 1.0366 2.0998 14415TIP3 OH214143 1.164 2.224 3.022 -0.2723 -0.7391 -0.4126 14415TIP3 H114144 1.131 2.253 2.937 0.9680 -1.1507 -1.0638 14415TIP3 H214145 1.239 2.281 3.040 -0.9444 -0.1750 0.7783 14416TIP3 OH214146 5.920 7.597 11.312 -0.1503 0.3116 0.5369 14416TIP3 H114147 6.006 7.623 11.345 0.7595 -0.2876 -1.2325 14416TIP3 H214148 5.878 7.553 11.386 1.2106 0.2914 1.3237 14417TIP3 OH214149 4.334 3.517 3.231 0.6600 0.5878 -0.4578 14417TIP3 H114150 4.248 3.507 3.271 0.5150 1.6537 -0.4757 14417TIP3 H214151 4.394 3.528 3.304 0.6924 0.4776 -0.4674 14418TIP3 OH214152 8.994 4.918 11.644 0.3071 0.4503 0.0288 14418TIP3 H114153 9.052 4.852 11.605 1.0256 -0.3479 2.2829 14418TIP3 H214154 8.909 4.875 11.650 0.0274 0.7954 -1.1331 14419TIP3 OH214155 4.442 6.913 5.870 -0.4300 0.2902 0.1263 14419TIP3 H114156 4.430 6.979 5.939 0.6083 1.7353 -0.9986 14419TIP3 H214157 4.528 6.933 5.833 -1.1389 -0.1469 -1.8578 14420TIP3 OH214158 8.118 7.159 10.229 0.3421 -0.0207 -0.0695 14420TIP3 H114159 8.194 7.190 10.278 1.5452 -0.7533 -1.3987 14420TIP3 H214160 8.106 7.069 10.259 -2.2186 1.0545 2.6754 14421TIP3 OH214161 11.096 0.009 3.712 -0.1502 0.0885 -0.1185 14421TIP3 H114162 11.157 0.008 3.785 -0.8550 1.3312 0.5128 14421TIP3 H214163 11.055 12.045 3.714 -1.6322 0.7377 2.2756 14422TIP3 OH214164 3.262 4.173 0.068 0.0749 0.1489 -0.2981 14422TIP3 H114165 3.269 4.177 15.434 2.0086 0.3531 -0.1780 14422TIP3 H214166 3.344 4.132 0.097 -0.6543 -0.3018 1.2606 14423TIP3 OH214167 6.777 3.689 11.643 -0.0752 -0.3024 -0.2550 14423TIP3 H114168 6.713 3.760 11.642 -1.3476 -1.4170 -0.3055 14423TIP3 H214169 6.806 3.681 11.552 -1.9243 -1.5566 -0.7863 14424TIP3 OH214170 3.377 2.239 15.123 -0.3071 -0.7061 0.2814 14424TIP3 H114171 3.413 2.166 15.174 1.1022 -0.8820 -0.9044 14424TIP3 H214172 3.382 2.209 15.033 -1.3093 0.2145 -0.0971 14425TIP3 OH214173 8.259 1.720 13.739 -0.1786 0.1853 0.5558 14425TIP3 H114174 8.291 1.809 13.723 -0.4559 0.4533 1.4028 14425TIP3 H214175 8.213 1.695 13.659 1.0128 0.3012 -0.1790 14426TIP3 OH214176 5.228 3.973 1.041 0.3522 0.7399 -0.1040 14426TIP3 H114177 5.147 4.017 1.068 -0.5301 1.5182 -3.5659 14426TIP3 H214178 5.290 3.993 1.111 -2.0666 1.0978 2.1231 14427TIP3 OH214179 11.357 0.404 0.333 0.3147 0.1957 -0.0282 14427TIP3 H114180 11.271 0.366 0.348 0.0106 1.0983 0.5909 14427TIP3 H214181 11.359 0.482 0.388 0.7910 1.2745 -1.5042 14428TIP3 OH214182 1.053 1.133 10.503 -0.3493 -0.9623 -0.0696 14428TIP3 H114183 1.059 1.219 10.545 -0.1455 -1.4540 0.9363 14428TIP3 H214184 0.959 1.114 10.502 -0.2395 -1.8488 2.0923 14429TIP3 OH214185 3.947 1.271 3.053 0.2008 0.3576 -0.0551 14429TIP3 H114186 3.988 1.357 3.052 1.2990 -0.1535 -0.9450 14429TIP3 H214187 3.858 1.287 3.084 0.5872 1.7123 0.4009 14430TIP3 OH214188 9.404 8.889 11.375 0.3422 0.1394 -0.0633 14430TIP3 H114189 9.445 8.816 11.422 0.0163 -0.4078 -0.6226 14430TIP3 H214190 9.477 8.949 11.356 1.0931 -1.2881 -1.9242 14431TIP3 OH214191 1.138 2.768 3.372 0.2002 0.0824 -0.6261 14431TIP3 H114192 1.121 2.810 3.457 -0.6992 0.7087 -1.0978 14431TIP3 H214193 1.233 2.756 3.371 0.5019 2.0685 -0.4261 14432TIP3 OH214194 1.090 1.041 11.918 0.7628 0.0977 0.0898 14432TIP3 H114195 1.100 1.046 12.013 -0.5847 -0.8873 0.3131 14432TIP3 H214196 1.020 0.977 11.905 2.4909 -1.5746 -1.6445 14433TIP3 OH214197 12.079 8.185 10.373 0.8378 0.3221 -0.5734 14433TIP3 H114198 12.119 8.129 10.439 -0.6249 -0.5062 -0.3291 14433TIP3 H214199 12.053 8.264 10.421 -1.7044 -0.9374 0.3199 14434TIP3 OH214200 8.963 2.153 12.244 0.1056 0.0179 -0.2026 14434TIP3 H114201 8.890 2.212 12.226 -0.1155 -0.1713 0.0572 14434TIP3 H214202 8.965 2.094 12.169 0.0701 0.1051 -0.2722 14435TIP3 OH214203 10.183 1.707 0.484 0.4281 0.2456 -0.4254 14435TIP3 H114204 10.097 1.747 0.478 0.3075 0.1228 0.3638 14435TIP3 H214205 10.200 1.701 0.578 1.5373 0.7871 -0.5720 14436TIP3 OH214206 11.664 7.251 10.416 0.5256 0.4935 0.3588 14436TIP3 H114207 11.602 7.307 10.368 1.1997 0.8844 -0.0755 14436TIP3 H214208 11.636 7.258 10.507 1.6837 3.1037 0.6289 14437TIP3 OH214209 10.196 8.593 3.583 0.8290 0.4921 0.0144 14437TIP3 H114210 10.207 8.619 3.675 -1.4668 -1.0735 0.8272 14437TIP3 H214211 10.125 8.650 3.551 -0.5467 -1.0240 0.2260 14438TIP3 OH214212 1.993 10.379 14.820 -0.6536 0.1177 -0.5412 14438TIP3 H114213 1.997 10.357 14.913 -1.3274 0.5754 -0.3991 14438TIP3 H214214 2.007 10.474 14.818 -2.0604 0.3376 -0.7815 14439TIP3 OH214215 10.540 10.467 0.366 -0.2172 0.2870 -0.1220 14439TIP3 H114216 10.615 10.446 0.310 0.2302 -0.4516 0.7029 14439TIP3 H214217 10.467 10.477 0.307 0.4650 0.6324 -0.9228 14440TIP3 OH214218 5.336 10.922 4.812 0.1923 0.0932 -0.2415 14440TIP3 H114219 5.394 10.981 4.763 -0.9617 -1.3325 -3.6063 14440TIP3 H214220 5.277 10.981 4.860 0.8773 1.6316 -1.2169 14441TIP3 OH214221 4.103 6.515 13.032 -0.4023 -0.1722 -0.3448 14441TIP3 H114222 4.180 6.553 12.992 -0.3735 0.2283 0.0765 14441TIP3 H214223 4.031 6.535 12.972 -0.2854 0.0207 -0.4195 14442TIP3 OH214224 10.903 3.933 3.278 0.0482 -0.4600 -0.0732 14442TIP3 H114225 10.926 3.841 3.291 -0.8775 -0.5347 1.3369 14442TIP3 H214226 10.906 3.971 3.366 2.2701 1.3507 -0.8298 14443TIP3 OH214227 10.824 4.770 12.131 -1.0942 0.0048 0.4005 14443TIP3 H114228 10.753 4.799 12.188 -1.8836 -0.4231 -0.3386 14443TIP3 H214229 10.860 4.693 12.174 0.2182 1.3347 1.7623 14444TIP3 OH214230 11.766 4.793 13.914 -0.4860 0.0127 -0.5732 14444TIP3 H114231 11.711 4.868 13.890 2.3854 1.8496 -1.9355 14444TIP3 H214232 11.841 4.831 13.959 0.2759 -2.2596 0.2170 14445TIP3 OH214233 12.047 8.179 5.871 -0.3269 -0.1082 -0.0284 14445TIP3 H114234 11.965 8.142 5.906 -1.2817 0.4242 -1.5811 14445TIP3 H214235 12.116 8.135 5.920 -1.5478 -0.2913 1.6047 14446TIP3 OH214236 3.123 10.075 11.422 -0.4557 0.6094 -0.1202 14446TIP3 H114237 3.135 10.058 11.516 -0.1557 -0.4252 -0.3329 14446TIP3 H214238 3.029 10.062 11.407 -0.6906 1.8361 0.2332 14447TIP3 OH214239 6.053 10.688 15.160 0.3696 0.1683 -0.2668 14447TIP3 H114240 6.085 10.609 15.203 0.9555 -0.1014 -1.1786 14447TIP3 H214241 6.054 10.755 15.229 3.1370 0.2462 -0.2973 14448TIP3 OH214242 2.355 1.788 9.586 0.5999 0.5578 -0.2824 14448TIP3 H114243 2.341 1.705 9.541 -0.3468 -0.4645 1.7454 14448TIP3 H214244 2.450 1.799 9.588 0.9168 -1.7654 1.4763 14449TIP3 OH214245 4.901 7.985 10.422 0.1605 -0.3723 0.0537 14449TIP3 H114246 4.826 7.953 10.371 -0.6109 -0.2304 1.0668 14449TIP3 H214247 4.899 7.932 10.502 1.5376 -0.8123 -0.1847 14450TIP3 OH214248 4.481 0.891 4.408 -0.0894 0.0951 0.2575 14450TIP3 H114249 4.532 0.896 4.489 1.4294 -1.9624 -0.4947 14450TIP3 H214250 4.391 0.878 4.438 0.2282 0.7443 1.5927 14451TIP3 OH214251 2.345 7.648 11.575 0.6952 0.0181 -0.1630 14451TIP3 H114252 2.277 7.666 11.639 2.8185 1.3333 1.8801 14451TIP3 H214253 2.352 7.553 11.573 -0.5627 -0.1007 0.2457 14452TIP3 OH214254 3.108 3.496 11.295 0.2167 -0.7705 0.3805 14452TIP3 H114255 3.026 3.481 11.342 0.1040 -1.2390 0.0337 14452TIP3 H214256 3.084 3.498 11.203 0.7891 -2.3836 0.1610 14453TIP3 OH214257 10.080 11.781 1.241 0.2002 -0.3117 -0.9452 14453TIP3 H114258 10.030 11.857 1.272 -0.5470 -1.1193 -0.0687 14453TIP3 H214259 10.019 11.707 1.253 1.5074 -1.2981 -0.0855 14454TIP3 OH214260 6.917 3.899 3.508 0.1302 -0.6894 0.1673 14454TIP3 H114261 6.919 3.909 3.413 1.0681 -2.9510 -0.1122 14454TIP3 H214262 6.831 3.932 3.533 -0.1261 -0.0290 -1.4631 14455TIP3 OH214263 6.590 2.371 2.430 0.0981 -0.2277 -0.1779 14455TIP3 H114264 6.680 2.337 2.431 0.2398 0.1684 0.3521 14455TIP3 H214265 6.583 2.416 2.346 1.2146 1.9092 0.8045 14456TIP3 OH214266 3.692 1.478 0.798 -0.0400 0.0401 0.1913 14456TIP3 H114267 3.641 1.397 0.796 1.5058 -0.9567 -1.1996 14456TIP3 H214268 3.733 1.478 0.884 0.6078 -1.0968 -0.1073 14457TIP3 OH214269 0.029 2.368 13.785 0.3303 -0.1695 0.1068 14457TIP3 H114270 12.116 2.323 13.709 2.1576 0.4502 -1.2169 14457TIP3 H214271 0.014 2.308 13.858 -0.0335 -1.5155 -1.0343 14458TIP3 OH214272 1.543 3.739 4.321 0.0965 -0.1562 0.8265 14458TIP3 H114273 1.562 3.655 4.361 -1.0275 -0.8216 0.0127 14458TIP3 H214274 1.594 3.740 4.240 -0.6993 -0.5169 0.3111 14459TIP3 OH214275 8.904 9.456 1.491 -0.3613 0.6568 0.1151 14459TIP3 H114276 8.863 9.392 1.550 1.0931 0.8873 1.4560 14459TIP3 H214277 8.855 9.537 1.507 -1.0078 0.3349 -0.1974 14460TIP3 OH214278 9.016 4.263 4.764 -0.3592 -0.0983 0.1652 14460TIP3 H114279 9.022 4.355 4.787 -0.3348 0.0334 -0.3370 14460TIP3 H214280 9.107 4.235 4.755 -0.2692 0.8349 -3.4203 14461TIP3 OH214281 6.763 2.348 10.791 -0.2638 -0.2126 -0.2593 14461TIP3 H114282 6.802 2.280 10.845 0.3090 0.4834 0.2258 14461TIP3 H214283 6.830 2.416 10.786 -0.6274 0.0933 -1.1613 14462TIP3 OH214284 9.422 3.022 0.347 0.3536 -0.3091 0.3052 14462TIP3 H114285 9.466 3.103 0.375 -0.3925 -0.7505 3.0506 14462TIP3 H214286 9.329 3.038 0.363 -0.0305 -1.0230 -1.0671 14463TIP3 OH214287 8.503 9.338 5.584 -0.4546 -0.5013 -0.1920 14463TIP3 H114288 8.552 9.416 5.609 -0.8266 0.1096 -1.3108 14463TIP3 H214289 8.452 9.316 5.662 -1.9308 1.6105 -0.4859 14464TIP3 OH214290 6.309 5.207 12.117 -0.1856 -0.5590 0.6648 14464TIP3 H114291 6.306 5.113 12.103 -0.0228 -0.7365 1.7721 14464TIP3 H214292 6.291 5.219 12.210 0.7084 0.4409 0.7348 14465TIP3 OH214293 6.003 7.508 9.845 -0.7416 0.2713 0.2746 14465TIP3 H114294 6.099 7.502 9.851 -0.6266 -3.2382 -2.3342 14465TIP3 H214295 5.986 7.534 9.755 -2.3876 2.7493 1.1710 14466TIP3 OH214296 11.514 9.611 5.925 0.4620 0.0895 -0.2434 14466TIP3 H114297 11.604 9.590 5.948 0.6839 0.9465 -0.2721 14466TIP3 H214298 11.486 9.671 5.994 -0.7869 -1.7394 0.9285 14467TIP3 OH214299 9.555 8.594 13.970 0.1590 -0.1864 -0.2800 14467TIP3 H114300 9.499 8.618 14.044 0.8103 -0.0480 0.1739 14467TIP3 H214301 9.610 8.523 14.003 -0.8087 -1.4038 -1.1980 14468TIP3 OH214302 9.974 1.087 10.345 0.8234 -0.5230 0.2978 14468TIP3 H114303 10.035 1.057 10.277 -0.6722 0.2752 -1.4605 14468TIP3 H214304 9.963 1.180 10.328 -2.1697 -0.9498 -0.5316 14469TIP3 OH214305 10.693 3.094 10.917 0.1384 0.2685 -0.2249 14469TIP3 H114306 10.785 3.070 10.923 -0.1682 -0.6605 1.1311 14469TIP3 H214307 10.653 3.058 10.996 -1.5255 0.0282 -1.1311 14470TIP3 OH214308 0.230 7.268 14.593 0.6618 -0.0660 -0.9964 14470TIP3 H114309 0.271 7.319 14.524 -1.1365 1.5293 -0.9605 14470TIP3 H214310 0.137 7.265 14.569 0.0383 0.2626 1.1553 14471TIP3 OH214311 6.237 10.139 2.049 0.5737 -0.5941 -0.5317 14471TIP3 H114312 6.323 10.179 2.054 1.3369 -2.2706 0.9674 14471TIP3 H214313 6.184 10.189 2.111 0.2673 0.7747 -1.8414 14472TIP3 OH214314 8.541 5.849 2.532 -0.8801 0.4797 0.4815 14472TIP3 H114315 8.620 5.811 2.570 -1.0044 -0.1907 0.0824 14472TIP3 H214316 8.568 5.878 2.444 -1.0622 0.2941 0.3632 14473TIP3 OH214317 4.400 3.083 3.997 -0.0823 0.3269 -0.1192 14473TIP3 H114318 4.379 2.993 4.021 3.4058 -0.1544 1.6294 14473TIP3 H214319 4.405 3.130 4.080 0.7169 1.5157 -0.8095 14474TIP3 OH214320 2.833 5.499 14.571 -0.2585 -0.3337 0.2928 14474TIP3 H114321 2.882 5.562 14.624 1.2657 -0.5405 -0.7749 14474TIP3 H214322 2.852 5.525 14.480 -1.2630 -1.1115 -0.1623 14475TIP3 OH214323 1.359 5.275 10.546 -0.0072 0.5047 0.1126 14475TIP3 H114324 1.263 5.273 10.538 0.0608 2.0897 -1.8953 14475TIP3 H214325 1.382 5.366 10.531 2.0371 -0.3957 -3.3405 14476TIP3 OH214326 1.151 7.060 12.846 -0.3727 0.1236 0.0806 14476TIP3 H114327 1.228 7.043 12.899 0.8983 2.4529 -0.8437 14476TIP3 H214328 1.186 7.102 12.767 -2.2835 -2.0550 -2.0762 14477TIP3 OH214329 4.260 3.182 1.323 0.5235 0.4957 -0.5432 14477TIP3 H114330 4.252 3.170 1.418 3.0605 -2.3581 -0.5662 14477TIP3 H214331 4.172 3.162 1.290 0.1068 -0.5278 1.0435 14478TIP3 OH214332 10.434 10.332 3.888 0.3681 -0.4941 -0.0159 14478TIP3 H114333 10.529 10.343 3.889 0.0808 3.0740 0.4513 14478TIP3 H214334 10.405 10.354 3.976 -0.9827 -0.3061 -0.4705 14479TIP3 OH214335 5.527 1.993 1.858 0.0050 0.2181 0.6967 14479TIP3 H114336 5.504 1.910 1.899 0.0789 -0.0572 0.1932 14479TIP3 H214337 5.606 2.022 1.904 1.9274 -1.6255 -1.2468 14480TIP3 OH214338 8.690 1.168 10.325 -0.1839 -0.3895 -0.2869 14480TIP3 H114339 8.754 1.232 10.357 -0.7437 -0.2683 0.6504 14480TIP3 H214340 8.709 1.088 10.374 -1.4630 -0.0168 0.8878 14481TIP3 OH214341 1.308 8.324 5.563 -0.1928 0.6645 -0.3840 14481TIP3 H114342 1.263 8.358 5.486 -1.4031 -1.3367 -0.6235 14481TIP3 H214343 1.368 8.258 5.530 1.4706 1.8233 0.1591 14482TIP3 OH214344 11.278 6.970 12.114 -0.0031 -0.0679 0.1503 14482TIP3 H114345 11.276 6.874 12.106 -0.2645 -0.0723 0.2346 14482TIP3 H214346 11.312 7.000 12.030 1.8205 -0.2985 0.7799 14483TIP3 OH214347 2.062 11.353 2.408 0.2529 0.1243 1.0064 14483TIP3 H114348 2.117 11.409 2.355 0.8518 -0.0674 1.4121 14483TIP3 H214349 2.013 11.299 2.345 -0.6641 1.3894 0.6036 14484TIP3 OH214350 2.744 7.667 1.200 -0.0576 0.4780 -0.1501 14484TIP3 H114351 2.790 7.692 1.280 -1.5145 -1.7364 1.4885 14484TIP3 H214352 2.668 7.725 1.197 -0.7689 -0.3582 0.9184 14485TIP3 OH214353 1.638 3.133 1.730 -0.3877 0.4277 -0.1068 14485TIP3 H114354 1.600 3.134 1.817 -1.4159 0.4722 -0.5443 14485TIP3 H214355 1.660 3.041 1.714 -1.1571 0.2564 -0.2023 14486TIP3 OH214356 8.920 8.951 4.631 0.2576 0.3174 -0.0863 14486TIP3 H114357 8.932 8.881 4.566 -1.1920 -0.2347 0.1823 14486TIP3 H214358 8.881 9.023 4.582 -0.9174 -0.1303 0.1400 14487TIP3 OH214359 2.353 11.583 10.839 0.3569 0.0609 -0.4513 14487TIP3 H114360 2.359 11.521 10.912 2.6408 -1.8964 -2.1546 14487TIP3 H214361 2.346 11.668 10.882 0.0513 -1.1083 2.0379 14488TIP3 OH214362 2.078 5.530 11.627 0.7270 0.0181 0.0033 14488TIP3 H114363 2.064 5.620 11.656 -2.2843 1.4802 -4.8202 14488TIP3 H214364 2.002 5.482 11.658 1.4080 -0.4594 0.9884 14489TIP3 OH214365 9.997 6.818 12.802 0.1707 0.0987 0.2975 14489TIP3 H114366 10.044 6.800 12.721 0.0056 0.8775 0.0163 14489TIP3 H214367 9.904 6.813 12.778 0.1213 0.3448 0.4327 14490TIP3 OH214368 7.620 8.789 3.158 0.0502 0.3306 -0.2131 14490TIP3 H114369 7.569 8.742 3.225 1.4124 -0.7991 0.0943 14490TIP3 H214370 7.559 8.801 3.085 -1.0561 0.3055 0.6796 14491TIP3 OH214371 0.140 3.774 5.441 0.4439 0.8500 -0.3717 14491TIP3 H114372 0.108 3.863 5.455 -0.0692 0.7762 -1.0233 14491TIP3 H214373 0.114 3.753 5.351 -0.5020 -0.3876 0.1518 14492TIP3 OH214374 9.615 9.426 10.893 -0.9828 -0.2406 0.0453 14492TIP3 H114375 9.641 9.518 10.886 1.5108 -0.9657 -1.4659 14492TIP3 H214376 9.679 9.387 10.954 -1.7247 -1.0650 0.3199 14493TIP3 OH214377 4.738 1.238 1.604 0.4282 -0.2797 -0.2942 14493TIP3 H114378 4.709 1.312 1.658 -0.0967 -0.9624 0.3721 14493TIP3 H214379 4.690 1.163 1.638 3.4411 -1.6336 1.3736 14494TIP3 OH214380 3.913 10.975 3.600 0.1197 0.0378 -0.2093 14494TIP3 H114381 3.875 10.932 3.524 -0.9465 1.1877 -0.3468 14494TIP3 H214382 3.957 10.904 3.647 -1.1823 -1.1383 -0.6766 14495TIP3 OH214383 4.099 4.008 14.067 0.2021 -0.0737 -0.4700 14495TIP3 H114384 4.055 4.070 14.008 0.9267 1.5275 0.6038 14495TIP3 H214385 4.189 4.006 14.036 0.3334 -0.0695 -0.0864 14496TIP3 OH214386 3.689 7.097 1.783 0.2003 -0.3024 0.0474 14496TIP3 H114387 3.616 7.094 1.722 -0.1375 -0.3003 0.4419 14496TIP3 H214388 3.715 7.005 1.794 -1.6491 -0.6730 2.1221 14497TIP3 OH214389 2.503 11.740 4.478 -0.1111 -0.4940 0.5370 14497TIP3 H114390 2.509 11.714 4.570 -1.0612 1.2181 1.1371 14497TIP3 H214391 2.579 11.797 4.464 0.2982 -1.1296 0.0983 14498TIP3 OH214392 5.165 2.685 4.117 -0.2214 0.6815 -0.0807 14498TIP3 H114393 5.219 2.744 4.170 0.7478 0.7009 -1.0536 14498TIP3 H214394 5.224 2.612 4.095 -1.3965 -0.6795 1.0965 14499TIP3 OH214395 5.542 1.759 1.650 -0.1037 -0.3677 -0.2338 14499TIP3 H114396 5.623 1.756 1.701 -0.2676 -1.2293 -0.0139 14499TIP3 H214397 5.557 1.827 1.585 -0.5383 2.1116 2.0651 14500TIP3 OH214398 2.812 7.525 12.908 -0.2238 0.1801 0.0003 14500TIP3 H114399 2.845 7.484 12.987 3.5958 2.4020 -0.1501 14500TIP3 H214400 2.778 7.610 12.937 -2.7638 -0.6172 -0.3632 14501TIP3 OH214401 6.681 7.128 13.594 -0.6903 0.6696 -0.9021 14501TIP3 H114402 6.620 7.065 13.556 -1.2287 0.5993 0.0627 14501TIP3 H214403 6.626 7.190 13.641 -0.0538 0.9289 -0.4824 14502TIP3 OH214404 6.465 4.113 3.573 0.8067 -0.0755 -0.5850 14502TIP3 H114405 6.467 4.135 3.480 -1.1628 -1.6812 -1.0704 14502TIP3 H214406 6.384 4.064 3.585 0.9969 0.0786 1.9980 14503TIP3 OH214407 10.583 1.998 11.690 -0.1639 -0.1581 0.3170 14503TIP3 H114408 10.519 2.021 11.623 0.7101 -0.4697 -0.6561 14503TIP3 H214409 10.657 2.058 11.674 0.1741 -0.4309 0.8174 14504TIP3 OH214410 8.031 6.320 13.002 -0.0913 -0.6908 0.0595 14504TIP3 H114411 8.041 6.411 12.973 -0.4159 -0.6863 -0.0431 14504TIP3 H214412 8.018 6.270 12.922 -1.0923 -0.6635 0.1821 14505TIP3 OH214413 2.376 12.070 11.102 -0.1226 0.3117 0.0137 14505TIP3 H114414 2.347 12.049 11.191 0.0799 -1.7951 -0.3615 14505TIP3 H214415 2.452 0.002 11.113 1.3662 -1.8453 1.2834 14506TIP3 OH214416 3.289 8.601 14.957 -0.2730 0.0185 0.2026 14506TIP3 H114417 3.248 8.643 15.033 1.3606 0.3377 0.9538 14506TIP3 H214418 3.306 8.673 14.896 -0.3831 -0.0306 0.1154 14507TIP3 OH214419 5.227 8.804 12.845 0.5730 -0.4156 -0.5909 14507TIP3 H114420 5.299 8.801 12.908 -0.6271 0.8938 0.9389 14507TIP3 H214421 5.161 8.858 12.888 -1.0856 -1.0871 -2.1962 14508TIP3 OH214422 10.946 6.682 3.844 -0.3354 0.1272 0.2804 14508TIP3 H114423 10.948 6.587 3.853 0.6039 0.1097 -0.0273 14508TIP3 H214424 11.018 6.714 3.898 -0.9902 0.7121 0.8264 14509TIP3 OH214425 2.817 1.754 14.694 -0.5920 0.2274 0.1309 14509TIP3 H114426 2.895 1.803 14.667 0.0699 -1.2558 -0.7985 14509TIP3 H214427 2.841 1.714 14.778 -1.0233 1.2136 0.7383 14510TIP3 OH214428 8.249 0.180 3.320 0.1007 -0.0897 0.0006 14510TIP3 H114429 8.312 0.210 3.386 -0.5089 0.2856 0.4200 14510TIP3 H214430 8.199 0.258 3.297 0.7192 -0.0714 -1.3860 14511TIP3 OH214431 6.928 8.194 11.390 0.1133 -0.2186 -0.0832 14511TIP3 H114432 6.852 8.201 11.332 -1.1226 1.2025 1.5887 14511TIP3 H214433 6.980 8.272 11.372 0.5065 -0.5159 -0.2723 14512TIP3 OH214434 10.605 0.447 9.552 -0.0014 -0.1902 -0.4247 14512TIP3 H114435 10.563 0.386 9.613 -0.4006 -1.0133 -1.5017 14512TIP3 H214436 10.644 0.392 9.485 -1.1506 0.7544 -1.9283 14513TIP3 OH214437 10.221 7.996 11.152 0.1830 0.6883 -0.0463 14513TIP3 H114438 10.265 7.999 11.067 -0.9073 -2.2613 -0.8120 14513TIP3 H214439 10.286 7.958 11.211 0.0690 0.2180 -0.2157 14514TIP3 OH214440 6.906 7.460 5.389 0.0372 -0.6049 0.4124 14514TIP3 H114441 6.889 7.406 5.466 -0.2521 -1.0039 0.0757 14514TIP3 H214442 6.997 7.441 5.366 0.8763 1.2476 1.9938 14515TIP3 OH214443 3.265 5.381 14.537 -0.6735 0.5707 -0.3843 14515TIP3 H114444 3.206 5.342 14.602 1.2290 -1.2121 0.4117 14515TIP3 H214445 3.281 5.310 14.474 1.2176 0.7167 -0.1144 14516TIP3 OH214446 6.148 4.569 0.856 -0.5310 -0.3082 0.0644 14516TIP3 H114447 6.195 4.507 0.800 0.2914 -0.9167 1.3689 14516TIP3 H214448 6.172 4.655 0.821 3.3435 -0.4374 1.8073 14517TIP3 OH214449 5.487 7.184 10.415 -0.2760 0.4441 -0.3824 14517TIP3 H114450 5.437 7.137 10.482 -0.5827 0.1340 -0.8194 14517TIP3 H214451 5.558 7.124 10.392 -0.3677 0.4036 -0.5693 14518TIP3 OH214452 7.523 5.193 14.307 0.1697 0.2799 -0.6357 14518TIP3 H114453 7.513 5.283 14.276 -0.2482 0.7649 0.8263 14518TIP3 H214454 7.464 5.186 14.381 -0.3321 -1.4382 -1.1414 14519TIP3 OH214455 0.844 11.294 10.382 0.5242 0.3944 0.0880 14519TIP3 H114456 0.855 11.233 10.310 -2.3177 -0.1415 -0.0031 14519TIP3 H214457 0.875 11.378 10.348 -0.6371 0.1253 -1.7570 14520TIP3 OH214458 10.811 10.731 1.560 -0.5010 0.0318 0.0660 14520TIP3 H114459 10.822 10.767 1.648 1.3527 -1.5545 0.5475 14520TIP3 H214460 10.879 10.775 1.508 -0.0998 -0.6842 -0.0195 14521TIP3 OH214461 2.686 10.645 12.717 -0.4474 -0.1227 0.3576 14521TIP3 H114462 2.752 10.687 12.774 -0.2292 0.5917 -0.3971 14521TIP3 H214463 2.604 10.687 12.742 -0.2670 0.5999 -0.2250 14522TIP3 OH214464 1.326 10.966 12.654 0.2993 -0.0536 0.1272 14522TIP3 H114465 1.241 10.959 12.698 -1.0257 0.1448 -2.2222 14522TIP3 H214466 1.375 10.889 12.684 -1.3768 -1.1242 0.2463 14523TIP3 OH214467 6.128 4.197 9.928 -0.4094 0.0882 -0.4723 14523TIP3 H114468 6.183 4.167 9.856 -0.1990 -1.3052 0.2307 14523TIP3 H214469 6.090 4.279 9.897 0.4817 0.0403 -1.7544 14524TIP3 OH214470 10.655 9.470 5.460 -0.1671 -0.4214 -0.9823 14524TIP3 H114471 10.691 9.392 5.416 0.0657 -0.6486 -0.3922 14524TIP3 H214472 10.705 9.477 5.541 -0.6521 -0.0477 -0.7119 14525TIP3 OH214473 6.504 1.187 4.194 0.3815 0.1826 0.3497 14525TIP3 H114474 6.412 1.199 4.171 0.1673 1.4507 1.7013 14525TIP3 H214475 6.504 1.110 4.251 0.0487 0.5335 0.8349 14526TIP3 OH214476 11.467 0.270 5.225 -0.3670 0.2306 -0.0623 14526TIP3 H114477 11.529 0.210 5.266 -1.5796 0.3818 2.1306 14526TIP3 H214478 11.387 0.263 5.278 -0.8535 3.1097 -0.2436 14527TIP3 OH214479 11.341 10.838 9.803 0.4743 0.2550 -0.0318 14527TIP3 H114480 11.318 10.852 9.711 -0.1032 1.0657 0.2306 14527TIP3 H214481 11.383 10.920 9.830 3.1980 -0.9383 -0.3241 14528TIP3 OH214482 6.649 5.647 0.867 -0.0173 -0.0458 0.2403 14528TIP3 H114483 6.634 5.566 0.916 0.2232 -0.7953 -0.8914 14528TIP3 H214484 6.722 5.690 0.913 1.9896 -2.0004 -0.9162 14529TIP3 OH214485 9.527 8.894 3.095 0.4473 -0.4101 -0.0129 14529TIP3 H114486 9.572 8.859 3.172 -1.9402 -1.5498 0.9434 14529TIP3 H214487 9.475 8.967 3.129 -2.4751 -2.3735 0.0445 14530TIP3 OH214488 4.237 6.901 14.189 0.0737 0.0472 0.0702 14530TIP3 H114489 4.234 6.984 14.236 -1.7241 0.1716 -0.1798 14530TIP3 H214490 4.229 6.835 14.258 0.4504 0.1202 0.1835 14531TIP3 OH214491 10.440 3.812 2.057 0.9132 -0.1191 0.1363 14531TIP3 H114492 10.352 3.845 2.074 0.5198 -1.4093 0.7347 14531TIP3 H214493 10.438 3.722 2.089 1.9347 -0.7433 -1.4447 14532TIP3 OH214494 2.497 1.185 3.466 0.4989 -0.1929 -0.0255 14532TIP3 H114495 2.463 1.126 3.534 -0.9709 0.7843 0.1275 14532TIP3 H214496 2.421 1.236 3.438 1.3123 0.1934 -1.6356 14533TIP3 OH214497 10.177 10.206 5.711 -0.2842 -0.3290 0.7141 14533TIP3 H114498 10.152 10.298 5.724 2.8031 0.5183 1.4700 14533TIP3 H214499 10.145 10.161 5.790 -2.2926 -0.0807 0.0909 14534TIP3 OH214500 0.240 9.231 11.435 -0.0883 -0.4076 0.3998 14534TIP3 H114501 0.264 9.300 11.373 0.6646 -2.0715 -1.2465 14534TIP3 H214502 0.321 9.209 11.481 -0.0232 -1.1092 -0.0413 14535TIP3 OH214503 7.517 4.013 1.823 -0.4726 0.3896 -0.1074 14535TIP3 H114504 7.565 3.968 1.753 0.5837 -0.4988 1.1454 14535TIP3 H214505 7.478 4.089 1.779 -1.6828 -1.2870 -2.1221 14536TIP3 OH214506 1.847 9.449 10.168 0.6429 0.3329 -0.3118 14536TIP3 H114507 1.846 9.453 10.263 -0.5173 0.5867 -0.3269 14536TIP3 H214508 1.851 9.355 10.147 0.4779 0.2593 -0.0128 14537TIP3 OH214509 5.217 3.631 1.188 -0.5087 -0.3360 -0.2653 14537TIP3 H114510 5.203 3.714 1.235 -0.3595 -0.6991 0.4274 14537TIP3 H214511 5.185 3.564 1.248 2.7277 -1.0973 0.7813 14538TIP3 OH214512 9.797 5.106 0.022 -0.1988 -0.1532 0.8599 14538TIP3 H114513 9.714 5.097 15.437 0.8516 -0.1911 -1.1324 14538TIP3 H214514 9.817 5.018 0.054 0.4179 -0.7972 -1.1733 14539TIP3 OH214515 7.225 5.642 2.430 -0.0159 0.0123 0.1797 14539TIP3 H114516 7.240 5.551 2.456 -3.1745 -0.9652 -0.9508 14539TIP3 H214517 7.202 5.686 2.512 3.9010 0.5746 1.1924 14540TIP3 OH214518 4.752 5.748 12.301 0.2548 0.6778 -0.0347 14540TIP3 H114519 4.702 5.830 12.309 -0.0985 0.4334 0.2742 14540TIP3 H214520 4.716 5.691 12.368 1.4751 0.7617 0.7430 14541TIP3 OH214521 4.854 4.456 15.144 0.3577 0.1078 0.2991 14541TIP3 H114522 4.869 4.470 15.050 0.2067 2.5832 0.5694 14541TIP3 H214523 4.936 4.480 15.185 0.4458 -1.0391 0.8285 14542TIP3 OH214524 9.022 5.287 4.113 -0.1170 0.9118 -0.3540 14542TIP3 H114525 8.949 5.309 4.054 -0.4222 1.2580 0.1428 14542TIP3 H214526 9.087 5.246 4.056 -1.4555 -1.1704 -0.5005 14543TIP3 OH214527 6.371 5.328 2.109 0.2020 -0.0876 0.1274 14543TIP3 H114528 6.377 5.407 2.055 -0.6772 1.7542 2.5250 14543TIP3 H214529 6.437 5.269 2.072 1.1691 1.8953 -1.5547 14544TIP3 OH214530 8.499 7.793 10.407 0.2859 0.9251 0.0753 14544TIP3 H114531 8.446 7.722 10.369 0.3748 0.6408 0.4767 14544TIP3 H214532 8.588 7.756 10.411 0.2497 0.8938 0.7039 14545TIP3 OH214533 7.515 10.649 14.186 0.3326 0.0618 0.0856 14545TIP3 H114534 7.507 10.709 14.260 -1.4241 1.5126 -1.1966 14545TIP3 H214535 7.432 10.658 14.139 1.8056 0.0986 -2.7086 14546TIP3 OH214536 2.290 0.638 4.458 0.0636 0.2572 -0.8145 14546TIP3 H114537 2.199 0.611 4.473 0.5774 -3.4256 -3.1271 14546TIP3 H214538 2.284 0.702 4.386 -0.7175 1.2429 0.0841 14547TIP3 OH214539 4.064 3.320 3.192 -0.1632 0.0716 0.0766 14547TIP3 H114540 4.077 3.302 3.285 1.9747 0.2170 -0.1456 14547TIP3 H214541 4.028 3.409 3.189 0.8941 0.5414 0.7478 14548TIP3 OH214542 10.768 5.737 12.210 -0.7449 0.3173 -0.5283 14548TIP3 H114543 10.779 5.831 12.195 -0.2517 0.2247 -0.8001 14548TIP3 H214544 10.855 5.700 12.192 -0.6556 -0.0634 0.5929 14549TIP3 OH214545 4.477 2.500 3.602 -0.6151 -0.8975 0.1564 14549TIP3 H114546 4.473 2.480 3.508 -0.0945 -2.9484 0.5043 14549TIP3 H214547 4.567 2.532 3.615 -0.5785 -0.9400 0.0144 14550TIP3 OH214548 9.278 0.278 11.357 0.0552 -0.2680 -0.0441 14550TIP3 H114549 9.346 0.317 11.411 0.4990 1.5326 -1.8015 14550TIP3 H214550 9.311 0.284 11.268 -0.9907 -2.4271 -0.6458 14551TIP3 OH214551 5.601 1.762 8.592 0.1344 0.3897 0.3508 14551TIP3 H114552 5.603 1.751 8.687 1.9933 0.9630 0.4075 14551TIP3 H214553 5.508 1.753 8.569 -0.3978 0.6125 2.2521 14552TIP3 OH214554 2.326 9.412 3.152 -0.2628 -0.6049 0.4166 14552TIP3 H114555 2.237 9.444 3.139 -0.0748 -0.1890 0.1230 14552TIP3 H214556 2.327 9.325 3.111 0.1297 0.3974 -1.8686 14553TIP3 OH214557 11.086 6.365 4.744 0.4676 -0.6266 0.4521 14553TIP3 H114558 11.152 6.432 4.726 1.1113 -0.9723 1.4183 14553TIP3 H214559 11.014 6.384 4.684 1.1044 0.2631 -0.0375 14554TIP3 OH214560 0.886 3.939 12.654 -0.3551 0.1337 0.1901 14554TIP3 H114561 0.814 3.926 12.715 -1.8787 1.3922 -1.2598 14554TIP3 H214562 0.903 4.033 12.657 0.3402 0.0377 -0.4530 14555TIP3 OH214563 11.005 4.171 0.401 -0.3735 -0.4464 -0.2193 14555TIP3 H114564 10.964 4.194 0.318 0.8721 -0.7555 -0.9543 14555TIP3 H214565 11.095 4.202 0.392 -0.5434 0.6812 1.5299 14556TIP3 OH214566 2.262 8.177 12.133 0.3056 0.3335 -0.4785 14556TIP3 H114567 2.173 8.209 12.120 0.3952 0.2883 -1.2987 14556TIP3 H214568 2.262 8.137 12.220 0.3828 3.2403 0.9705 14557TIP3 OH214569 11.834 2.975 12.272 -0.5815 0.1457 -0.0277 14557TIP3 H114570 11.870 2.990 12.185 -0.9742 -0.2125 -0.2556 14557TIP3 H214571 11.909 2.946 12.325 -0.6602 -1.2856 -0.6716 14558TIP3 OH214572 9.154 3.226 13.328 0.0509 -0.0170 -0.0719 14558TIP3 H114573 9.166 3.198 13.419 -1.1370 -0.3321 0.0081 14558TIP3 H214574 9.232 3.194 13.283 0.9223 0.6072 0.9197 14559TIP3 OH214575 9.438 7.714 13.967 0.5386 -0.7163 0.1016 14559TIP3 H114576 9.440 7.667 13.883 0.1786 2.3091 -1.7521 14559TIP3 H214577 9.531 7.731 13.987 0.7428 -2.9428 1.3290 14560TIP3 OH214578 11.558 6.090 15.275 0.0330 -0.5056 0.4715 14560TIP3 H114579 11.517 6.005 15.293 -0.5145 -0.6062 -1.0623 14560TIP3 H214580 11.601 6.114 15.357 1.0566 -2.7203 0.6568 14561TIP3 OH214581 4.073 8.078 11.161 -0.1460 -0.0755 -0.4485 14561TIP3 H114582 4.092 7.985 11.148 -0.1765 -0.2085 0.3986 14561TIP3 H214583 4.154 8.122 11.136 0.0098 -0.3617 -0.4594 14562TIP3 OH214584 6.012 5.672 5.381 -0.2009 -0.6049 -0.0616 14562TIP3 H114585 5.998 5.746 5.441 -1.4660 -0.6689 -0.2575 14562TIP3 H214586 5.924 5.646 5.354 0.3568 0.1156 -2.8422 14563TIP3 OH214587 8.528 3.907 4.122 -0.1802 0.1104 -0.8979 14563TIP3 H114588 8.623 3.898 4.118 -0.2782 -0.8401 -1.2145 14563TIP3 H214589 8.509 3.986 4.071 0.6255 1.7089 1.1350 14564TIP3 OH214590 1.581 4.576 4.054 -0.2217 0.0554 0.0492 14564TIP3 H114591 1.529 4.597 3.977 -0.3962 -0.4875 0.0206 14564TIP3 H214592 1.609 4.486 4.041 3.0746 1.1279 -1.3088 14565TIP3 OH214593 8.056 0.661 4.204 -0.4273 0.1326 -0.2381 14565TIP3 H114594 8.028 0.742 4.161 0.6604 0.8589 0.3466 14565TIP3 H214595 8.149 0.676 4.225 0.0369 -1.6104 -0.8792 14566TIP3 OH214596 0.124 8.177 5.344 -0.5898 -0.4094 0.0964 14566TIP3 H114597 0.123 8.273 5.347 -1.2513 -0.4129 0.4027 14566TIP3 H214598 0.206 8.153 5.386 0.1869 0.0389 -1.1318 14567TIP3 OH214599 8.467 7.207 11.833 -0.0773 -0.0676 0.0349 14567TIP3 H114600 8.460 7.141 11.902 -2.1668 0.2017 0.1307 14567TIP3 H214601 8.377 7.225 11.807 0.5341 1.5253 -1.1721 14568TIP3 OH214602 2.464 7.494 4.453 0.6872 -0.0188 0.2030 14568TIP3 H114603 2.369 7.484 4.457 0.0068 3.7062 -1.8148 14568TIP3 H214604 2.483 7.570 4.510 2.0538 0.8008 -1.2495 14569TIP3 OH214605 8.475 3.861 12.697 -0.2784 -0.0349 -0.2642 14569TIP3 H114606 8.500 3.849 12.788 -0.4644 0.1016 -0.1932 14569TIP3 H214607 8.550 3.904 12.656 0.0575 -0.6628 -0.3262 14570TIP3 OH214608 4.975 10.271 15.303 -0.5036 -0.4098 0.4351 14570TIP3 H114609 4.887 10.254 15.271 -0.5125 -0.0934 0.2853 14570TIP3 H214610 4.990 10.203 15.369 -0.1767 -1.5771 -0.8033 14571TIP3 OH214611 3.331 8.885 12.022 -0.2749 0.1766 -0.4306 14571TIP3 H114612 3.353 8.938 11.946 -0.5020 -0.2353 -0.7904 14571TIP3 H214613 3.237 8.897 12.034 -0.4408 -0.6049 -0.8809 14572TIP3 OH214614 11.508 3.008 1.313 -0.2388 -1.1943 -0.6490 14572TIP3 H114615 11.491 2.947 1.242 -1.4893 -0.9297 -0.6005 14572TIP3 H214616 11.449 2.980 1.384 0.2754 -0.8634 -0.0793 14573TIP3 OH214617 0.960 3.141 1.845 0.3895 0.0987 0.3921 14573TIP3 H114618 1.048 3.178 1.853 0.4732 0.1343 -0.5327 14573TIP3 H214619 0.913 3.172 1.922 2.4312 -3.5263 3.4570 14574TIP3 OH214620 1.709 8.737 0.420 -0.0613 -0.0808 -0.0634 14574TIP3 H114621 1.728 8.669 0.355 0.1716 0.3698 -0.4785 14574TIP3 H214622 1.658 8.693 0.487 0.3919 -0.7546 -0.1471 14575TIP3 OH214623 3.100 2.240 1.155 0.1101 0.2917 0.5327 14575TIP3 H114624 3.178 2.238 1.100 0.5433 2.8908 0.9561 14575TIP3 H214625 3.042 2.174 1.116 1.8778 -0.6346 -0.6946 14576TIP3 OH214626 2.181 8.481 1.166 -0.6623 -0.0944 -0.4824 14576TIP3 H114627 2.143 8.503 1.081 0.7837 -0.0887 -1.1690 14576TIP3 H214628 2.269 8.518 1.162 0.4173 -2.4706 -0.0723 14577TIP3 OH214629 6.658 4.647 3.404 -1.1787 0.2127 -0.5424 14577TIP3 H114630 6.580 4.667 3.455 -1.0983 2.3033 -1.1238 14577TIP3 H214631 6.629 4.655 3.313 -0.1535 1.8282 -0.7658 14578TIP3 OH214632 3.726 0.533 14.519 -0.4567 -0.3063 0.2099 14578TIP3 H114633 3.653 0.521 14.458 0.7973 -0.9554 -1.2458 14578TIP3 H214634 3.792 0.470 14.489 1.6299 1.8689 -0.0132 14579TIP3 OH214635 10.444 2.015 5.211 -0.1082 -0.1852 0.0977 14579TIP3 H114636 10.392 1.963 5.272 0.4553 0.3621 1.0824 14579TIP3 H214637 10.528 1.969 5.206 -0.3865 -0.6205 -0.8499 14580TIP3 OH214638 8.603 2.339 15.337 0.2844 0.2070 0.1918 14580TIP3 H114639 8.579 2.251 15.364 -0.4716 0.2793 -0.2298 14580TIP3 H214640 8.698 2.336 15.327 0.3530 -0.3364 0.9588 14581TIP3 OH214641 11.926 6.077 13.837 0.0212 0.3336 0.1366 14581TIP3 H114642 11.957 6.048 13.751 -3.5432 -0.4926 -1.0391 14581TIP3 H214643 11.996 6.052 13.897 1.9604 -0.5229 -2.2996 14582TIP3 OH214644 10.965 4.031 5.416 0.3658 -0.2941 0.0969 14582TIP3 H114645 11.045 3.982 5.398 -0.2854 -0.9925 -1.0012 14582TIP3 H214646 10.941 4.069 5.331 0.5353 1.4792 0.7882 14583TIP3 OH214647 6.899 2.504 0.331 -0.4539 0.0407 0.8527 14583TIP3 H114648 6.994 2.501 0.337 -0.5069 -0.7072 1.4407 14583TIP3 H214649 6.881 2.528 0.240 0.2985 1.0936 0.9689 14584TIP3 OH214650 1.457 0.435 11.259 -0.1236 -0.3264 -0.2117 14584TIP3 H114651 1.508 0.427 11.178 -1.6841 0.6553 -1.3460 14584TIP3 H214652 1.466 0.527 11.284 -2.4197 0.2400 -1.2415 14585TIP3 OH214653 1.857 7.947 14.796 1.0085 -0.1558 -0.0819 14585TIP3 H114654 1.932 7.912 14.746 3.0514 0.5686 2.2737 14585TIP3 H214655 1.871 8.042 14.796 -0.5342 0.0982 -0.4381 14586TIP3 OH214656 7.510 5.234 11.236 -0.0799 0.3213 0.9476 14586TIP3 H114657 7.453 5.311 11.247 -0.6079 0.0305 0.3232 14586TIP3 H214658 7.486 5.199 11.151 1.1410 0.2622 0.6170 14587TIP3 OH214659 4.856 9.439 0.370 0.4691 -0.2972 0.0439 14587TIP3 H114660 4.937 9.487 0.390 0.3180 -0.3246 0.7744 14587TIP3 H214661 4.848 9.377 0.443 0.2105 -0.8434 -0.4475 14588TIP3 OH214662 11.041 1.845 13.082 0.0625 0.2201 0.0165 14588TIP3 H114663 11.131 1.846 13.113 0.7262 -0.3786 -1.7485 14588TIP3 H214664 11.025 1.935 13.053 0.6536 -0.0047 -1.0772 14589TIP3 OH214665 4.278 6.878 13.132 0.0078 0.3797 -0.1583 14589TIP3 H114666 4.336 6.806 13.156 1.4560 0.7127 -2.3317 14589TIP3 H214667 4.202 6.836 13.092 0.0263 0.0163 0.1796 14590TIP3 OH214668 1.102 11.215 4.885 0.2094 -0.3006 -0.4870 14590TIP3 H114669 1.138 11.148 4.827 -1.1877 -0.3531 -1.3225 14590TIP3 H214670 1.124 11.298 4.842 1.0351 -0.2371 0.0247 14591TIP3 OH214671 4.736 8.499 12.368 0.3355 -0.1052 0.0361 14591TIP3 H114672 4.686 8.419 12.354 0.4360 -0.0915 -0.4359 14591TIP3 H214673 4.683 8.567 12.325 -0.7452 0.4267 2.1103 14592TIP3 OH214674 0.406 2.586 1.805 -0.0589 0.7903 -0.2994 14592TIP3 H114675 0.381 2.509 1.753 1.7228 0.1353 -0.2241 14592TIP3 H214676 0.359 2.659 1.763 -1.9022 -0.3176 -0.2757 14593TIP3 OH214677 11.678 4.451 15.147 0.4943 -0.1419 0.1164 14593TIP3 H114678 11.684 4.539 15.110 -1.3843 0.6976 1.6025 14593TIP3 H214679 11.621 4.462 15.224 -0.5669 -2.8172 -0.2013 14594TIP3 OH214680 11.193 6.681 3.938 -0.3356 0.6254 -0.3288 14594TIP3 H114681 11.263 6.719 3.991 1.0399 -1.3772 -0.5859 14594TIP3 H214682 11.179 6.594 3.975 -1.4246 0.3080 -1.4175 14595TIP3 OH214683 10.772 3.607 10.854 -0.1813 -0.5711 0.8986 14595TIP3 H114684 10.788 3.558 10.934 1.6106 -1.1419 0.2311 14595TIP3 H214685 10.857 3.614 10.812 -0.8214 0.9868 -0.2575 14596TIP3 OH214686 10.060 1.041 12.048 0.8478 0.2888 -0.8784 14596TIP3 H114687 10.070 0.959 12.001 -0.5352 0.5582 -1.6983 14596TIP3 H214688 10.071 1.109 11.981 -0.8969 0.6837 -0.8185 14597TIP3 OH214689 8.095 1.972 12.507 0.0060 0.4428 0.0745 14597TIP3 H114690 8.136 2.053 12.476 1.0501 0.6000 1.7392 14597TIP3 H214691 8.036 2.001 12.578 1.1315 -0.3103 1.3613 14598TIP3 OH214692 11.158 9.065 12.254 -0.4339 0.1450 0.6019 14598TIP3 H114693 11.105 9.069 12.174 -2.3696 0.2950 1.8302 14598TIP3 H214694 11.145 9.150 12.296 0.5194 0.0456 1.1233 14599TIP3 OH214695 3.569 4.696 0.570 0.2797 -0.4656 -0.7137 14599TIP3 H114696 3.492 4.656 0.530 -1.0844 -0.2994 1.5561 14599TIP3 H214697 3.572 4.658 0.658 1.2519 1.4834 0.1476 14600TIP3 OH214698 4.340 6.870 14.477 -0.2937 -0.1536 -0.5566 14600TIP3 H114699 4.423 6.900 14.440 -1.3072 -0.1275 -2.9793 14600TIP3 H214700 4.323 6.786 14.435 -1.4799 -0.1695 -0.0942 14601TIP3 OH214701 11.307 9.344 13.350 0.5368 0.4600 0.1357 14601TIP3 H114702 11.293 9.347 13.256 0.3676 1.0347 0.1724 14601TIP3 H214703 11.402 9.357 13.361 0.6227 -0.0620 0.0292 14602TIP3 OH214704 0.155 5.784 9.918 0.4491 -0.1507 0.0274 14602TIP3 H114705 0.081 5.764 9.975 -1.4484 0.7812 -1.9636 14602TIP3 H214706 0.216 5.832 9.975 0.3967 -2.3803 2.1540 14603TIP3 OH214707 2.582 0.040 4.202 0.6115 0.1297 -0.3055 14603TIP3 H114708 2.641 0.023 4.276 0.8648 -0.1246 -0.5633 14603TIP3 H214709 2.522 12.089 4.202 0.0570 0.5640 0.1750 14604TIP3 OH214710 9.906 6.080 4.117 -0.0630 0.4124 0.0909 14604TIP3 H114711 9.936 6.121 4.198 -0.0546 1.3700 -0.3892 14604TIP3 H214712 9.899 6.152 4.055 1.4115 -0.4914 -1.2003 14605TIP3 OH214713 7.037 0.059 0.562 0.4366 0.6310 -0.2048 14605TIP3 H114714 6.947 0.048 0.530 0.9453 -0.8505 -1.2478 14605TIP3 H214715 7.035 0.142 0.610 -1.0654 1.5488 -1.7092 14606TIP3 OH214716 6.938 7.154 5.428 0.0949 -0.1313 0.3682 14606TIP3 H114717 7.018 7.185 5.386 0.6394 -1.7322 0.1375 14606TIP3 H214718 6.930 7.207 5.507 1.5469 -0.1176 0.5406 14607TIP3 OH214719 5.757 10.246 14.819 0.3406 0.3222 -0.3359 14607TIP3 H114720 5.719 10.164 14.789 -0.6559 0.8547 -0.5763 14607TIP3 H214721 5.750 10.242 14.915 -0.8224 0.6334 -0.3978 14608TIP3 OH214722 7.118 5.275 13.525 0.1327 -1.0234 -0.1136 14608TIP3 H114723 7.097 5.339 13.593 -1.5717 -2.5103 0.8512 14608TIP3 H214724 7.126 5.327 13.445 -1.7041 0.3770 0.5266 14609TIP3 OH214725 6.543 3.207 10.342 -0.4094 -0.3853 -0.6796 14609TIP3 H114726 6.551 3.163 10.426 -1.6390 0.1241 -0.2615 14609TIP3 H214727 6.474 3.158 10.296 -0.5614 0.0327 -0.9066 14610TIP3 OH214728 0.248 8.505 14.036 0.3555 1.0265 0.5207 14610TIP3 H114729 0.276 8.570 13.972 2.3819 0.4823 0.7788 14610TIP3 H214730 0.313 8.510 14.105 -1.0498 0.6658 1.9203 14611TIP3 OH214731 7.112 1.289 11.721 -0.3986 0.1126 -0.1641 14611TIP3 H114732 7.135 1.240 11.642 -2.6413 -0.6495 -0.3990 14611TIP3 H214733 7.161 1.245 11.791 -0.9894 -1.3606 -0.6427 14612TIP3 OH214734 12.026 7.934 5.498 -0.6651 -0.2923 -0.4760 14612TIP3 H114735 12.119 7.923 5.479 -0.8804 0.1710 -1.9115 14612TIP3 H214736 11.996 7.999 5.435 -1.7112 0.5156 0.8037 14613TIP3 OH214737 12.031 4.884 3.180 -0.1430 0.6190 -0.0680 14613TIP3 H114738 12.000 4.813 3.123 -0.4098 0.4599 0.2744 14613TIP3 H214739 12.105 4.922 3.132 0.3066 -0.1956 -0.0421 14614TIP3 OH214740 5.806 3.552 3.189 -0.3274 0.1931 -0.3042 14614TIP3 H114741 5.781 3.644 3.183 0.3469 0.4658 0.7832 14614TIP3 H214742 5.830 3.540 3.281 -1.3995 -1.3243 -0.1923 14615TIP3 OH214743 9.820 11.538 10.687 0.6861 -0.3003 0.2355 14615TIP3 H114744 9.726 11.518 10.684 1.0193 -2.4527 -4.2536 14615TIP3 H214745 9.825 11.633 10.676 -0.9650 -0.1945 0.1483 14616TIP3 OH214746 5.683 3.912 6.101 -0.1718 -0.4531 0.3535 14616TIP3 H114747 5.597 3.952 6.096 -0.6221 -1.2888 1.2263 14616TIP3 H214748 5.666 3.819 6.113 0.8593 -0.8002 -0.6380 14617TIP3 OH214749 5.814 3.484 10.139 0.0364 -0.7080 -0.3931 14617TIP3 H114750 5.826 3.475 10.233 1.4446 1.0964 -0.3447 14617TIP3 H214751 5.827 3.396 10.104 0.2958 -1.2476 1.0201 14618TIP3 OH214752 4.617 1.230 3.532 0.8389 -0.0535 0.1532 14618TIP3 H114753 4.684 1.267 3.474 -0.8378 2.6566 -0.2292 14618TIP3 H214754 4.571 1.166 3.478 -0.2523 1.9357 -1.4069 14619TIP3 OH214755 8.146 8.337 9.813 0.0604 0.1752 0.6048 14619TIP3 H114756 8.089 8.282 9.759 -0.5339 -0.3153 1.6881 14619TIP3 H214757 8.235 8.308 9.791 -0.0707 1.0102 -1.1752 14620TIP3 OH214758 8.277 9.377 3.154 -0.5116 -0.3602 0.8751 14620TIP3 H114759 8.350 9.433 3.126 -1.0916 0.1638 0.3948 14620TIP3 H214760 8.320 9.303 3.197 0.4219 -1.0221 -1.0674 14621TIP3 OH214761 4.395 11.651 2.128 -0.2252 -0.3338 -0.0949 14621TIP3 H114762 4.402 11.597 2.050 1.1510 -0.6410 0.2149 14621TIP3 H214763 4.341 11.725 2.101 0.8045 -0.0683 -1.5569 14622TIP3 OH214764 6.825 2.572 1.109 -0.0223 -0.0105 0.3374 14622TIP3 H114765 6.909 2.530 1.093 -0.4102 -0.8547 0.4093 14622TIP3 H214766 6.761 2.502 1.095 -0.6629 0.4306 0.9690 14623TIP3 OH214767 3.344 5.999 9.411 -0.2179 -0.5614 0.1196 14623TIP3 H114768 3.248 5.994 9.412 -0.3887 0.5021 -2.5555 14623TIP3 H214769 3.367 5.984 9.320 1.8932 2.7857 -0.0595 14624TIP3 OH214770 1.411 5.542 10.574 0.2501 -0.1383 -0.5790 14624TIP3 H114771 1.460 5.528 10.655 0.7741 -0.6598 -0.9796 14624TIP3 H214772 1.449 5.621 10.536 -0.9660 0.9703 0.3829 14625TIP3 OH214773 8.288 9.363 2.131 -0.2296 -0.3808 0.0204 14625TIP3 H114774 8.365 9.313 2.103 0.1026 -0.4575 1.0067 14625TIP3 H214775 8.300 9.449 2.091 -0.0531 -0.6435 -0.5020 14626TIP3 OH214776 8.060 0.961 0.724 0.3047 0.1188 -0.1328 14626TIP3 H114777 8.092 1.042 0.685 -0.7954 1.3788 1.4804 14626TIP3 H214778 8.066 0.897 0.653 1.8398 1.4235 -1.2446 14627TIP3 OH214779 4.248 11.369 3.333 0.4565 0.1265 -0.2648 14627TIP3 H114780 4.304 11.296 3.358 -0.3414 -0.4635 -0.1659 14627TIP3 H214781 4.309 11.440 3.313 1.2584 -0.6652 -0.7086 14628TIP3 OH214782 8.288 10.188 10.824 0.0738 -0.0144 -0.2000 14628TIP3 H114783 8.366 10.215 10.872 -1.6368 -0.4357 3.0802 14628TIP3 H214784 8.289 10.092 10.829 0.5421 -0.1613 -2.2980 14629TIP3 OH214785 7.613 5.483 12.174 0.6569 0.2493 0.6884 14629TIP3 H114786 7.543 5.425 12.146 1.0855 0.3271 -0.6138 14629TIP3 H214787 7.680 5.424 12.209 0.2085 0.1335 1.3748 14630TIP3 OH214788 10.770 2.656 4.846 0.2655 0.3448 -0.4983 14630TIP3 H114789 10.739 2.566 4.837 0.1114 0.3578 -0.1148 14630TIP3 H214790 10.838 2.666 4.779 0.9797 -0.3578 0.1055 14631TIP3 OH214791 9.181 5.545 1.483 0.4855 -0.4107 -0.0082 14631TIP3 H114792 9.187 5.594 1.401 0.6566 -1.8029 -0.8603 14631TIP3 H214793 9.098 5.572 1.521 -0.2532 -0.7613 -1.3312 14632TIP3 OH214794 0.585 6.665 13.901 0.0109 0.0033 -0.2468 14632TIP3 H114795 0.499 6.662 13.858 0.0259 -1.2305 -0.2372 14632TIP3 H214796 0.573 6.615 13.982 0.6920 0.0036 -0.1387 14633TIP3 OH214797 5.439 0.724 9.434 -0.4855 -0.3631 0.2666 14633TIP3 H114798 5.492 0.647 9.415 -0.3496 0.1318 -1.5841 14633TIP3 H214799 5.368 0.721 9.370 -0.7855 0.7551 0.5164 14634TIP3 OH214800 10.155 11.698 15.181 -0.2523 0.7811 -1.1564 14634TIP3 H114801 10.085 11.684 15.245 -1.2241 1.2282 -2.1011 14634TIP3 H214802 10.230 11.723 15.234 -0.7144 0.0474 -0.0954 14635TIP3 OH214803 7.441 8.332 5.461 -0.0174 -0.3034 -0.2822 14635TIP3 H114804 7.491 8.276 5.520 0.7572 1.0265 0.3523 14635TIP3 H214805 7.399 8.397 5.517 0.2453 0.6244 -1.1204 14636TIP3 OH214806 11.553 6.972 5.251 -0.3796 0.3278 0.1776 14636TIP3 H114807 11.537 6.948 5.343 -0.0942 0.0432 0.1552 14636TIP3 H214808 11.499 7.050 5.237 -2.4999 -1.1233 -0.1642 14637TIP3 OH214809 8.574 4.291 2.828 -0.3555 -0.5716 0.0236 14637TIP3 H114810 8.612 4.267 2.913 1.5770 0.9489 -0.3317 14637TIP3 H214811 8.603 4.381 2.814 -3.8806 0.6073 -0.5322 14638TIP3 OH214812 3.350 5.643 0.568 -0.0203 0.6261 -0.1817 14638TIP3 H114813 3.308 5.558 0.570 2.6999 -0.8418 1.9561 14638TIP3 H214814 3.306 5.694 0.636 0.3912 -0.2201 0.7343 14639TIP3 OH214815 5.333 1.665 13.999 -0.7316 0.3465 -0.7215 14639TIP3 H114816 5.406 1.604 14.006 -0.2321 1.0565 0.6025 14639TIP3 H214817 5.369 1.742 13.957 -0.7026 0.6906 -0.0863 14640TIP3 OH214818 7.652 11.281 3.426 0.0763 0.2606 -0.2858 14640TIP3 H114819 7.742 11.302 3.452 -0.7777 1.8215 1.6663 14640TIP3 H214820 7.598 11.323 3.493 -2.0549 -2.6367 -0.0141 14641TIP3 OH214821 1.958 9.005 0.932 0.4772 -0.1499 -0.1084 14641TIP3 H114822 1.957 8.916 0.897 0.2075 -0.2470 0.1390 14641TIP3 H214823 1.911 9.057 0.868 2.2339 0.1909 -1.1974 14642TIP3 OH214824 6.750 5.111 15.011 0.2912 -0.0925 -0.4285 14642TIP3 H114825 6.685 5.045 15.034 -0.2286 0.2635 -0.8326 14642TIP3 H214826 6.706 5.195 15.027 -0.1102 0.1825 -2.5877 14643TIP3 OH214827 6.282 11.944 14.130 0.3697 -0.0205 0.5746 14643TIP3 H114828 6.345 11.876 14.108 -1.5926 -1.7765 0.0467 14643TIP3 H214829 6.312 11.979 14.214 1.3149 -1.6918 0.9711 14644TIP3 OH214830 4.923 11.226 0.516 -0.3138 0.1704 0.2892 14644TIP3 H114831 4.903 11.208 0.424 1.0601 0.6923 -0.1396 14644TIP3 H214832 4.973 11.150 0.545 -0.4283 0.1733 0.4922 14645TIP3 OH214833 4.910 1.170 14.641 0.4283 -0.1898 -0.0173 14645TIP3 H114834 4.927 1.090 14.692 1.2128 -1.7396 -2.5018 14645TIP3 H214835 4.841 1.144 14.579 1.2210 0.8049 -1.3669 14646TIP3 OH214836 7.323 3.856 10.409 0.1097 -0.4092 -0.8193 14646TIP3 H114837 7.266 3.778 10.405 0.4372 -0.6577 -0.6857 14646TIP3 H214838 7.392 3.839 10.345 0.3752 -0.3844 -0.5422 14647TIP3 OH214839 0.344 5.260 12.982 0.0739 0.3845 -0.4442 14647TIP3 H114840 0.333 5.261 12.887 -1.6998 1.3098 -0.2714 14647TIP3 H214841 0.419 5.316 12.998 0.3471 0.2768 -1.2988 14648TIP3 OH214842 4.028 4.063 14.761 0.0211 0.3555 -0.0879 14648TIP3 H114843 3.939 4.029 14.762 -0.0945 0.2806 -2.9850 14648TIP3 H214844 4.084 3.986 14.754 -0.0232 0.4639 -2.7102 14649TIP3 OH214845 8.026 7.279 11.219 0.0382 0.1317 -0.4006 14649TIP3 H114846 8.043 7.371 11.199 1.1775 -0.2062 -1.0594 14649TIP3 H214847 8.112 7.238 11.219 -0.2630 -0.6248 1.5820 14650TIP3 OH214848 11.588 5.415 10.438 0.7110 0.2495 0.2093 14650TIP3 H114849 11.637 5.337 10.461 -1.1600 -1.1487 -0.3153 14650TIP3 H214850 11.634 5.487 10.482 1.5267 -1.3409 2.0756 14651TIP3 OH214851 11.522 8.836 4.242 0.2093 0.3294 0.1282 14651TIP3 H114852 11.441 8.886 4.239 0.6889 1.1415 0.2788 14651TIP3 H214853 11.502 8.753 4.199 -1.4829 -0.6660 2.6027 14652TIP3 OH214854 11.138 3.392 4.984 0.1746 0.6676 0.1537 14652TIP3 H114855 11.051 3.374 5.021 -0.2754 -1.3763 -1.6991 14652TIP3 H214856 11.198 3.372 5.056 -0.6899 -2.7383 0.1228 14653TIP3 OH214857 2.246 9.155 4.024 -0.4463 0.5980 -0.2193 14653TIP3 H114858 2.155 9.151 3.995 -0.4836 -1.1088 0.0383 14653TIP3 H214859 2.278 9.238 3.988 -1.5039 0.2776 -2.0602 14654TIP3 OH214860 7.665 1.408 0.612 -0.1054 0.2051 -0.0198 14654TIP3 H114861 7.622 1.470 0.672 -0.6343 -0.0420 -0.1348 14654TIP3 H214862 7.623 1.424 0.527 -1.4678 -1.4411 0.2819 14655TIP3 OH214863 3.887 0.583 15.243 -0.1112 0.4969 -0.2430 14655TIP3 H114864 3.888 0.532 15.162 -0.6241 0.0598 0.0175 14655TIP3 H214865 3.794 0.594 15.264 0.0063 0.9808 0.0565 14656TIP3 OH214866 1.136 6.758 9.620 0.5272 -0.1021 0.4305 14656TIP3 H114867 1.065 6.700 9.648 0.8613 -0.8481 -0.2266 14656TIP3 H214868 1.202 6.699 9.584 0.1192 0.7799 -1.9088 14657TIP3 OH214869 5.868 5.760 12.388 0.2571 -0.1635 0.0425 14657TIP3 H114870 5.863 5.833 12.327 0.7406 -0.3271 -0.2044 14657TIP3 H214871 5.873 5.682 12.332 0.2061 -0.3500 0.2936 14658TIP3 OH214872 0.392 8.576 13.557 -0.2242 0.2416 0.3527 14658TIP3 H114873 0.449 8.622 13.620 -1.0246 -1.3683 2.3884 14658TIP3 H214874 0.379 8.489 13.596 -3.6178 0.3378 -0.2722 14659TIP3 OH214875 1.041 10.489 4.292 -0.7119 -0.6610 -0.3300 14659TIP3 H114876 0.975 10.476 4.360 -0.4192 0.1043 0.1226 14659TIP3 H214877 1.046 10.584 4.282 1.7915 -0.5482 1.1482 14660TIP3 OH214878 8.314 10.143 12.812 0.6198 -0.1235 -0.1287 14660TIP3 H114879 8.230 10.097 12.813 0.2625 0.5145 -0.1220 14660TIP3 H214880 8.351 10.129 12.899 1.0712 -1.3849 -0.5041 14661TIP3 OH214881 11.037 0.428 0.630 0.1876 0.6223 0.3188 14661TIP3 H114882 10.961 0.483 0.611 2.1668 3.9394 1.3334 14661TIP3 H214883 11.038 0.420 0.726 0.5713 -0.2474 0.2523 14662TIP3 OH214884 7.157 4.513 12.421 0.2912 -0.1048 0.8565 14662TIP3 H114885 7.126 4.505 12.511 2.1551 0.5465 1.6019 14662TIP3 H214886 7.236 4.459 12.417 -0.6155 -1.4185 -0.8691 14663TIP3 OH214887 6.460 1.278 12.516 -0.2939 -0.0190 0.0865 14663TIP3 H114888 6.480 1.233 12.598 -0.1145 -0.7911 -0.3726 14663TIP3 H214889 6.409 1.214 12.465 0.3428 0.1231 -0.7519 14664TIP3 OH214890 2.106 10.148 5.024 0.6784 -0.1710 -0.4332 14664TIP3 H114891 2.182 10.193 5.060 0.0809 0.7293 -0.2647 14664TIP3 H214892 2.099 10.068 5.076 -0.2194 1.1314 1.6042 14665TIP3 OH214893 5.881 2.731 15.081 -0.3536 0.0581 0.1188 14665TIP3 H114894 5.944 2.733 15.009 0.2995 -0.1966 0.6726 14665TIP3 H214895 5.806 2.683 15.046 -0.5533 1.0032 -0.7929 14666TIP3 OH214896 3.499 7.173 0.049 -0.1228 0.0928 0.4271 14666TIP3 H114897 3.423 7.184 15.453 0.4947 0.4156 -0.3642 14666TIP3 H214898 3.574 7.185 15.451 0.5391 -0.8427 1.0664 14667TIP3 OH214899 1.413 3.894 14.909 0.0773 0.1293 -0.2043 14667TIP3 H114900 1.383 3.825 14.851 0.0470 0.9397 -1.1708 14667TIP3 H214901 1.347 3.962 14.903 1.2501 1.2394 -1.0870 14668TIP3 OH214902 7.602 11.753 12.390 -0.0292 -0.0162 -0.4862 14668TIP3 H114903 7.538 11.734 12.458 1.9143 -1.8771 0.9734 14668TIP3 H214904 7.678 11.788 12.437 1.0312 -0.4837 -1.7676 14669TIP3 OH214905 0.892 2.151 12.046 0.0179 0.5093 -0.9071 14669TIP3 H114906 0.895 2.084 11.978 -2.4459 -0.5371 -0.0969 14669TIP3 H214907 0.841 2.222 12.008 -0.3049 0.4523 -0.5817 14670TIP3 OH214908 2.870 6.047 14.154 0.5765 -0.1441 -0.2384 14670TIP3 H114909 2.813 6.125 14.152 -0.3336 -0.7530 0.8300 14670TIP3 H214910 2.946 6.072 14.102 -0.1336 1.1237 -0.7248 14671TIP3 OH214911 10.262 5.912 1.222 0.2566 0.2997 -0.0762 14671TIP3 H114912 10.254 5.818 1.203 -1.5130 0.4401 -0.2150 14671TIP3 H214913 10.328 5.943 1.161 0.4041 -0.7452 -0.4811 14672TIP3 OH214914 4.557 8.743 12.512 -0.2994 0.5997 -0.3570 14672TIP3 H114915 4.603 8.716 12.592 -1.0869 0.3612 0.0257 14672TIP3 H214916 4.627 8.757 12.448 0.2567 -0.8871 -0.1307 14673TIP3 OH214917 3.819 3.291 2.242 -0.1003 -0.0169 0.1636 14673TIP3 H114918 3.877 3.256 2.310 0.3570 -0.2614 -0.3496 14673TIP3 H214919 3.844 3.383 2.233 2.1452 -0.7386 -1.9909 14674TIP3 OH214920 5.768 3.927 12.585 0.8177 -0.0117 0.0195 14674TIP3 H114921 5.739 3.933 12.676 1.6725 1.0118 0.2513 14674TIP3 H214922 5.808 4.013 12.567 1.9297 -0.6805 -0.8674 14675TIP3 OH214923 4.754 3.221 10.886 0.0934 0.0917 0.4056 14675TIP3 H114924 4.726 3.186 10.971 -1.1268 0.1596 0.0374 14675TIP3 H214925 4.786 3.309 10.906 0.6300 -0.2148 0.9218 14676TIP3 OH214926 2.906 10.483 12.580 0.4403 0.0466 -0.3004 14676TIP3 H114927 2.885 10.389 12.586 0.9864 -0.0832 -0.3767 14676TIP3 H214928 2.829 10.527 12.617 -0.2019 -0.3972 -1.0830 14677TIP3 OH214929 2.880 1.810 4.979 -0.1432 0.0958 0.3138 14677TIP3 H114930 2.930 1.775 4.905 -1.0729 3.0950 -1.9166 14677TIP3 H214931 2.934 1.883 5.011 0.7303 -1.7195 3.4146 14678TIP3 OH214932 3.268 1.170 11.788 -0.2353 -0.2663 0.1597 14678TIP3 H114933 3.175 1.194 11.793 -0.8813 -2.4780 -0.1984 14678TIP3 H214934 3.274 1.111 11.714 1.8665 1.2596 -0.9969 14679TIP3 OH214935 7.286 1.812 10.389 -0.9065 0.3445 0.2549 14679TIP3 H114936 7.369 1.772 10.413 0.7227 2.0633 -2.0076 14679TIP3 H214937 7.219 1.751 10.420 1.2484 -2.1675 0.2656 14680TIP3 OH214938 3.249 2.052 12.617 -0.4083 -0.2836 -0.5466 14680TIP3 H114939 3.159 2.043 12.585 -0.3435 -2.9136 -0.2054 14680TIP3 H214940 3.304 2.039 12.540 -0.3207 -0.9737 -0.3772 14681TIP3 OH214941 8.384 5.841 11.772 0.0318 -0.1377 -0.3267 14681TIP3 H114942 8.289 5.831 11.772 0.0783 -1.5998 -2.8803 14681TIP3 H214943 8.399 5.931 11.801 -2.0373 -0.1510 0.9848 14682TIP3 OH214944 7.877 3.005 15.298 -0.1384 -0.3184 -0.2935 14682TIP3 H114945 7.841 2.968 15.217 -0.0010 -0.4106 -0.3123 14682TIP3 H214946 7.799 3.031 15.348 -0.2726 -1.3827 0.0737 14683TIP3 OH214947 8.238 3.884 10.597 -0.1108 -0.4631 0.0374 14683TIP3 H114948 8.324 3.923 10.615 -0.4891 0.3580 0.1081 14683TIP3 H214949 8.243 3.797 10.635 0.9453 -0.6996 -0.5868 14684TIP3 OH214950 3.884 2.612 14.420 -0.6377 -0.3293 -0.1908 14684TIP3 H114951 3.925 2.690 14.383 -2.1865 0.0269 -1.2811 14684TIP3 H214952 3.862 2.635 14.510 1.0529 -0.3722 0.2645 14685TIP3 OH214953 0.134 9.152 0.402 0.5472 0.2433 0.6261 14685TIP3 H114954 0.049 9.167 0.443 0.9360 1.5736 0.9761 14685TIP3 H214955 0.173 9.081 0.453 -0.3945 -0.4757 0.3770 14686TIP3 OH214956 3.922 10.437 14.846 -0.2101 0.2025 -0.2048 14686TIP3 H114957 3.905 10.513 14.900 0.6515 -0.5163 1.1308 14686TIP3 H214958 3.990 10.466 14.784 0.5157 0.3896 0.6556 14687TIP3 OH214959 3.935 6.968 13.330 0.1176 -0.0322 0.2515 14687TIP3 H114960 3.965 6.908 13.261 0.7745 1.1683 -0.5331 14687TIP3 H214961 4.015 6.988 13.379 -0.3622 -0.9677 1.4707 14688TIP3 OH214962 9.300 9.230 1.282 -0.6509 -0.4298 0.1012 14688TIP3 H114963 9.393 9.211 1.272 -0.6424 -0.5670 0.4137 14688TIP3 H214964 9.259 9.193 1.204 -0.4966 -0.7512 0.1727 14689TIP3 OH214965 7.743 1.534 0.152 0.9099 0.2690 0.3367 14689TIP3 H114966 7.728 1.629 0.152 -2.1889 -0.1290 -0.4785 14689TIP3 H214967 7.790 1.517 0.070 2.4447 1.1693 0.9901 14690TIP3 OH214968 9.818 5.277 1.012 0.5080 -0.2392 0.0688 14690TIP3 H114969 9.865 5.199 1.039 0.7508 0.6979 2.6518 14690TIP3 H214970 9.727 5.259 1.034 0.1948 -0.6390 -1.4811 14691TIP3 OH214971 2.169 10.644 12.218 -0.1050 0.0984 -0.1136 14691TIP3 H114972 2.076 10.643 12.241 -0.3889 -1.7770 -1.0965 14691TIP3 H214973 2.212 10.605 12.295 -0.2746 -0.0443 -0.0876 14692TIP3 OH214974 8.459 2.412 2.196 -0.0295 0.1806 0.2952 14692TIP3 H114975 8.434 2.354 2.124 1.9064 -0.2006 -0.1309 14692TIP3 H214976 8.529 2.366 2.241 0.4230 1.4668 0.9652 14693TIP3 OH214977 1.212 2.462 11.349 -0.5485 -0.0026 0.1244 14693TIP3 H114978 1.232 2.439 11.440 -1.2824 -0.7232 0.1148 14693TIP3 H214979 1.119 2.441 11.339 0.0122 -2.1220 -1.4171 14694TIP3 OH214980 8.271 3.431 4.333 -0.3780 -0.3496 0.0645 14694TIP3 H114981 8.301 3.513 4.371 1.0647 -0.7524 -0.1464 14694TIP3 H214982 8.334 3.412 4.263 -1.2850 -1.1147 -0.5865 14695TIP3 OH214983 2.647 10.294 4.883 0.0980 0.2922 0.2452 14695TIP3 H114984 2.656 10.360 4.814 1.0510 1.2268 1.2311 14695TIP3 H214985 2.552 10.283 4.893 -0.0635 -0.1819 -1.4904 14696TIP3 OH214986 2.057 7.744 10.755 -0.3556 0.4517 0.4563 14696TIP3 H114987 2.008 7.663 10.773 -0.4858 0.3642 -0.2831 14696TIP3 H214988 2.078 7.778 10.842 -0.6328 -0.1749 0.7805 14697TIP3 OH214989 3.520 2.649 4.706 0.0687 0.2300 0.5524 14697TIP3 H114990 3.579 2.664 4.779 -0.5815 -0.7850 1.3075 14697TIP3 H214991 3.534 2.558 4.681 2.5375 1.2957 -2.6747 14698TIP3 OH214992 11.478 4.170 0.581 -0.0115 0.1927 0.0577 14698TIP3 H114993 11.461 4.082 0.614 -1.0070 0.4606 0.2909 14698TIP3 H214994 11.394 4.215 0.588 -0.0863 0.5069 -2.1082 14699TIP3 OH214995 3.920 3.408 1.093 -0.1063 -0.3690 -0.5298 14699TIP3 H114996 3.920 3.315 1.115 1.4015 -0.4310 -0.7105 14699TIP3 H214997 3.923 3.453 1.178 0.1517 -0.5006 -0.4698 14700TIP3 OH214998 5.578 10.456 0.543 -0.3055 -0.5124 -0.5137 14700TIP3 H114999 5.598 10.500 0.625 0.4695 -1.4425 -0.1944 14700TIP3 H215000 5.565 10.365 0.567 -2.7783 -0.3828 -1.0361 14701TIP3 OH215001 4.964 11.478 8.854 0.8041 0.2680 0.6412 14701TIP3 H115002 4.931 11.567 8.846 0.6747 0.4614 2.7327 14701TIP3 H215003 5.059 11.489 8.865 0.9708 0.0277 -0.3986 14702TIP3 OH215004 8.884 7.917 11.320 0.5276 0.0899 -0.0776 14702TIP3 H115005 8.830 7.853 11.274 1.9386 -0.1330 -1.5201 14702TIP3 H215006 8.966 7.918 11.271 0.8851 2.3338 0.4712 14703TIP3 OH215007 8.692 0.093 1.666 0.0294 -0.1589 0.0011 14703TIP3 H115008 8.628 0.023 1.655 -0.5301 0.5333 -1.2927 14703TIP3 H215009 8.668 0.134 1.749 0.0017 -1.1236 0.4780 14704TIP3 OH215010 8.230 7.164 4.887 -0.0480 0.3741 -0.0879 14704TIP3 H115011 8.302 7.100 4.879 -0.3007 0.1525 -0.7040 14704TIP3 H215012 8.174 7.145 4.811 -0.8126 0.4746 0.4426 14705TIP3 OH215013 2.616 6.912 0.473 -0.1439 -0.2252 0.1860 14705TIP3 H115014 2.585 6.846 0.534 -0.3313 0.1566 0.5020 14705TIP3 H215015 2.553 6.909 0.401 -0.9936 0.6259 0.8753 14706TIP3 OH215016 10.527 3.416 12.804 -0.3444 0.3198 0.6179 14706TIP3 H115017 10.457 3.481 12.800 0.3493 1.0933 0.6990 14706TIP3 H215018 10.507 3.363 12.881 -0.8253 0.5521 0.6541 14707TIP3 OH215019 11.277 5.057 3.627 0.6636 0.3050 0.7093 14707TIP3 H115020 11.341 5.011 3.573 1.5502 -0.3708 2.2776 14707TIP3 H215021 11.304 5.149 3.623 2.0303 -0.0223 1.6784 14708TIP3 OH215022 9.472 8.933 12.494 0.5950 -0.2235 0.1385 14708TIP3 H115023 9.567 8.940 12.491 0.8468 0.7072 3.9865 14708TIP3 H215024 9.455 8.875 12.569 -1.8654 0.3488 0.1166 14709TIP3 OH215025 9.530 2.996 3.635 0.4314 0.0409 -0.4475 14709TIP3 H115026 9.537 2.927 3.569 -0.0498 -0.2560 -0.1906 14709TIP3 H215027 9.527 2.950 3.719 2.1681 0.4591 -0.1212 14710TIP3 OH215028 9.937 11.077 11.391 0.5295 -0.1176 0.1255 14710TIP3 H115029 9.899 11.010 11.446 2.3216 -1.6028 -0.3304 14710TIP3 H215030 9.996 11.030 11.332 0.9534 1.7243 -1.0318 14711TIP3 OH215031 6.516 5.511 5.281 0.0968 0.6200 0.4394 14711TIP3 H115032 6.442 5.506 5.341 0.5213 -2.0076 0.8603 14711TIP3 H215033 6.582 5.563 5.328 -0.9695 1.8516 0.6043 14712TIP3 OH215034 1.658 9.623 3.676 0.3652 0.1473 -0.0607 14712TIP3 H115035 1.579 9.574 3.702 2.1397 -1.5823 2.5675 14712TIP3 H215036 1.672 9.686 3.747 1.2490 0.5668 -0.5875 14713TIP3 OH215037 2.274 11.687 13.191 0.5246 -0.0874 -0.3184 14713TIP3 H115038 2.365 11.671 13.165 0.4089 -1.0594 -0.1929 14713TIP3 H215039 2.223 11.676 13.111 0.2452 -2.3619 0.0972 14714TIP3 OH215040 9.783 5.258 2.425 -0.4704 -0.3871 -0.1314 14714TIP3 H115041 9.707 5.308 2.454 -1.0227 -0.0502 -2.0523 14714TIP3 H215042 9.759 5.225 2.339 0.0900 -3.5290 0.7642 14715TIP3 OH215043 7.261 2.517 3.419 -0.0731 -0.0986 0.1767 14715TIP3 H115044 7.230 2.589 3.364 -0.6986 -1.1962 -0.9928 14715TIP3 H215045 7.346 2.494 3.382 -0.4897 -0.8336 -0.3514 14716TIP3 OH215046 3.788 8.514 12.012 0.7938 -0.6799 -0.0017 14716TIP3 H115047 3.814 8.575 12.081 0.6821 -0.7041 0.0613 14716TIP3 H215048 3.784 8.429 12.055 1.4157 -0.8113 -0.1968 14717TIP3 OH215049 4.513 7.370 5.145 -1.0739 0.5264 0.1885 14717TIP3 H115050 4.501 7.282 5.181 -1.0422 -0.2889 -1.6453 14717TIP3 H215051 4.586 7.360 5.083 -1.6029 1.6429 -0.6436 14718TIP3 OH215052 10.033 8.742 4.849 -0.0918 0.4400 -0.2315 14718TIP3 H115053 10.085 8.767 4.772 1.8403 -0.0616 0.8458 14718TIP3 H215054 10.073 8.790 4.922 0.2749 -1.5763 0.9865 14719TIP3 OH215055 0.169 0.006 11.574 -0.1299 0.0654 -0.4086 14719TIP3 H115056 0.113 0.065 11.623 -0.5295 0.3491 -1.1908 14719TIP3 H215057 0.145 12.042 11.606 0.7269 0.3141 1.0171 14720TIP3 OH215058 10.383 8.057 11.373 -0.4431 0.7546 -0.4140 14720TIP3 H115059 10.317 8.126 11.373 0.1148 1.3002 -0.6805 14720TIP3 H215060 10.386 8.026 11.464 -1.8290 -0.0438 -0.6070 14721TIP3 OH215061 5.471 1.935 11.605 -0.3939 0.6658 0.3860 14721TIP3 H115062 5.456 2.025 11.576 -1.3953 0.0395 -1.1982 14721TIP3 H215063 5.496 1.889 11.525 -0.1903 -0.5331 1.1220 14722TIP3 OH215064 10.610 0.780 5.140 0.7353 0.1156 -0.0164 14722TIP3 H115065 10.619 0.685 5.142 0.9850 0.1446 1.1068 14722TIP3 H215066 10.521 0.795 5.108 -0.2716 -0.5983 2.1936 14723TIP3 OH215067 7.318 4.360 14.269 -0.4081 -0.0610 0.8909 14723TIP3 H115068 7.409 4.375 14.298 -0.3197 -0.5523 0.8767 14723TIP3 H215069 7.307 4.419 14.195 -0.2333 0.3042 1.1467 14724TIP3 OH215070 2.463 9.523 12.233 0.0753 -0.6320 0.0783 14724TIP3 H115071 2.430 9.483 12.152 -0.9518 1.3737 -0.5748 14724TIP3 H215072 2.396 9.505 12.298 0.8821 -2.2103 0.5206 14725TIP3 OH215073 8.096 8.391 4.291 -0.4148 -0.0786 0.5282 14725TIP3 H115074 8.076 8.317 4.350 -0.0655 -0.0821 0.6447 14725TIP3 H215075 8.017 8.445 4.294 -0.4654 -0.1646 0.8712 14726TIP3 OH215076 3.316 0.379 13.179 -0.2166 -0.3519 -0.8202 14726TIP3 H115077 3.269 0.423 13.250 2.5899 2.4186 -0.4888 14726TIP3 H215078 3.275 0.412 13.099 -0.2154 0.3496 -0.5323 14727TIP3 OH215079 3.168 1.013 11.519 -0.0600 0.1622 -0.0611 14727TIP3 H115080 3.125 0.980 11.598 1.5875 -1.2218 0.3216 14727TIP3 H215081 3.096 1.031 11.459 -1.2304 -2.0855 0.5363 14728TIP3 OH215082 7.577 1.276 4.444 -0.4632 -0.1519 0.2628 14728TIP3 H115083 7.620 1.313 4.521 1.3866 -0.9424 -0.3402 14728TIP3 H215084 7.602 1.333 4.372 0.7178 -1.3547 -0.3198 14729TIP3 OH215085 3.783 1.382 3.487 -0.5283 -0.2096 -0.3690 14729TIP3 H115086 3.774 1.466 3.532 0.1496 0.6963 -1.8739 14729TIP3 H215087 3.698 1.368 3.445 -0.1977 0.4487 -1.2918 14730TIP3 OH215088 9.725 7.055 15.196 0.1144 0.0070 -0.0360 14730TIP3 H115089 9.731 7.148 15.214 -2.8462 0.7546 -2.1902 14730TIP3 H215090 9.653 7.024 15.250 -0.1695 -0.6116 -0.7503 14731TIP3 OH215091 9.057 11.272 9.281 -0.5619 0.2777 -0.1685 14731TIP3 H115092 8.961 11.269 9.289 -0.4431 0.8693 2.6672 14731TIP3 H215093 9.078 11.365 9.278 -0.0288 0.1621 -0.0806 14732TIP3 OH215094 3.295 8.437 4.831 -0.1343 0.5279 0.5157 14732TIP3 H115095 3.335 8.438 4.918 1.3031 0.4498 -0.1119 14732TIP3 H215096 3.222 8.498 4.837 0.7600 1.5567 1.4131 14733TIP3 OH215097 0.660 6.852 4.864 -0.3239 -0.0746 0.0237 14733TIP3 H115098 0.624 6.911 4.798 1.3750 1.3704 0.3024 14733TIP3 H215099 0.594 6.849 4.932 -1.3664 -0.2238 -0.9605 14734TIP3 OH215100 0.404 10.577 2.969 -0.3991 -0.3542 0.1571 14734TIP3 H115101 0.416 10.668 2.942 -1.3394 -0.4079 -0.4774 14734TIP3 H215102 0.386 10.530 2.887 0.9039 -1.2681 0.3605 14735TIP3 OH215103 11.707 3.877 13.010 -0.4104 -0.0949 -0.2885 14735TIP3 H115104 11.760 3.817 13.063 -2.4590 -2.0963 -0.3518 14735TIP3 H215105 11.712 3.841 12.922 -2.1925 -0.6088 -0.2069 14736TIP3 OH215106 3.672 9.662 14.188 -0.5648 -0.3600 -0.5921 14736TIP3 H115107 3.726 9.584 14.201 -1.4305 -0.9295 -0.3769 14736TIP3 H215108 3.582 9.630 14.192 -0.9312 0.6811 -0.3232 14737TIP3 OH215109 10.505 5.551 10.724 0.6315 0.5868 1.0201 14737TIP3 H115110 10.546 5.584 10.804 1.9286 -1.8946 1.4872 14737TIP3 H215111 10.498 5.457 10.738 -1.0559 0.3429 -0.9778 14738TIP3 OH215112 6.927 1.194 15.308 -0.3045 0.4925 0.6593 14738TIP3 H115113 6.927 1.224 15.217 -1.7612 1.9127 1.0862 14738TIP3 H215114 6.845 1.145 15.317 -0.7440 1.3521 1.4942 14739TIP3 OH215115 4.997 4.566 1.883 -0.2114 -0.0397 0.2116 14739TIP3 H115116 4.991 4.472 1.898 1.0903 -0.5138 -1.7519 14739TIP3 H215117 4.952 4.606 1.957 -0.7430 -2.1987 1.1184 14740TIP3 OH215118 5.557 6.215 14.149 0.6755 -0.2507 -0.6955 14740TIP3 H115119 5.500 6.139 14.142 1.2199 -0.5785 -1.8914 14740TIP3 H215120 5.506 6.287 14.112 0.2032 -0.0522 0.3304 14741TIP3 OH215121 1.406 2.777 13.376 0.7776 -0.3185 -0.1211 14741TIP3 H115122 1.364 2.851 13.420 0.3733 -0.7725 0.2687 14741TIP3 H215123 1.498 2.803 13.368 0.6652 0.1712 0.1363 14742TIP3 OH215124 1.224 9.952 4.594 0.3711 -0.1065 -0.3639 14742TIP3 H115125 1.266 10.032 4.564 0.3724 0.3573 0.8352 14742TIP3 H215126 1.284 9.882 4.568 -0.1168 0.1646 -2.3177 14743TIP3 OH215127 1.750 3.140 12.453 0.2306 -0.2937 0.0229 14743TIP3 H115128 1.693 3.189 12.512 1.8095 0.8886 0.6496 14743TIP3 H215129 1.802 3.085 12.510 2.1027 1.1990 -0.1206 14744TIP3 OH215130 7.517 10.653 0.888 0.1149 0.2591 -0.8613 14744TIP3 H115131 7.429 10.653 0.851 -0.0537 0.9722 -0.4765 14744TIP3 H215132 7.575 10.660 0.812 -0.1506 -0.1849 -1.1143 14745TIP3 OH215133 0.514 0.925 4.805 -0.8240 0.5026 0.2102 14745TIP3 H115134 0.481 0.941 4.716 0.0900 1.9932 0.1114 14745TIP3 H215135 0.458 0.979 4.860 0.5593 2.0299 0.1792 14746TIP3 OH215136 5.786 2.096 1.990 -0.1471 0.1612 0.1933 14746TIP3 H115137 5.878 2.081 1.966 0.1697 -0.8937 1.9153 14746TIP3 H215138 5.777 2.191 1.989 1.2571 0.3366 0.9338 14747TIP3 OH215139 4.465 2.111 10.016 0.0458 -0.0660 0.0754 14747TIP3 H115140 4.400 2.177 10.040 0.3724 0.6747 -1.0086 14747TIP3 H215141 4.549 2.149 10.042 0.2806 0.1848 -1.0015 14748TIP3 OH215142 7.882 1.426 15.400 -0.2951 -0.5872 -0.3391 14748TIP3 H115143 7.926 1.370 0.004 -2.9931 -1.5960 0.7753 14748TIP3 H215144 7.846 1.364 15.337 -2.6026 -0.1161 0.4430 14749TIP3 OH215145 0.597 3.773 13.736 -0.2987 0.1291 -0.6672 14749TIP3 H115146 0.555 3.759 13.651 0.4619 -0.0726 -1.0192 14749TIP3 H215147 0.617 3.867 13.736 -2.2902 0.6150 0.2434 14750TIP3 OH215148 5.243 4.050 0.523 0.9145 0.3596 -0.3350 14750TIP3 H115149 5.248 3.956 0.506 -0.7174 0.2877 -0.5953 14750TIP3 H215150 5.331 4.083 0.502 1.8700 -1.2566 0.9020 14751TIP3 OH215151 10.715 4.502 5.126 0.4578 -0.4949 -0.1151 14751TIP3 H115152 10.666 4.561 5.184 0.2325 0.1683 -0.9462 14751TIP3 H215153 10.676 4.416 5.141 1.5031 -0.6715 1.9101 14752TIP3 OH215154 7.020 10.756 9.673 0.5884 -0.1854 0.1863 14752TIP3 H115155 6.946 10.695 9.681 -0.6528 0.9542 -1.7686 14752TIP3 H215156 7.041 10.779 9.764 -1.1691 -0.8881 0.8258 14753TIP3 OH215157 10.540 5.815 13.890 -0.1906 0.3222 0.0972 14753TIP3 H115158 10.561 5.721 13.888 1.0406 0.5748 0.2120 14753TIP3 H215159 10.516 5.836 13.800 1.0148 0.1992 -0.2678 14754TIP3 OH215160 1.362 3.639 0.935 0.2398 0.9590 -0.1116 14754TIP3 H115161 1.376 3.576 0.864 0.0159 0.0526 0.6113 14754TIP3 H215162 1.278 3.680 0.915 0.0159 0.4658 -0.2000 14755TIP3 OH215163 8.691 0.848 11.369 -0.0803 -0.8936 0.2750 14755TIP3 H115164 8.738 0.772 11.337 1.4750 -0.2319 0.8716 14755TIP3 H215165 8.623 0.813 11.427 0.1290 -1.8399 -0.0484 14756TIP3 OH215166 1.150 2.208 12.014 0.4700 -0.0311 0.0311 14756TIP3 H115167 1.066 2.205 12.060 0.8581 1.3879 0.9129 14756TIP3 H215168 1.127 2.213 11.922 -0.4410 0.7795 0.2851 14757TIP3 OH215169 8.106 1.950 15.137 -0.4812 -0.6929 -0.2423 14757TIP3 H115170 8.169 1.983 15.202 -1.2876 -0.2778 0.3453 14757TIP3 H215171 8.080 2.028 15.088 0.1332 -1.0082 -1.0875 14758TIP3 OH215172 3.639 0.383 3.262 0.1556 0.0910 0.1627 14758TIP3 H115173 3.719 0.371 3.210 0.9447 -2.7610 1.7829 14758TIP3 H215174 3.568 0.377 3.198 1.1588 1.0214 -1.0961 14759TIP3 OH215175 1.250 4.036 12.398 0.1171 -0.3249 -0.0539 14759TIP3 H115176 1.161 4.011 12.372 0.2392 0.2628 -1.0875 14759TIP3 H215177 1.245 4.047 12.492 -0.6932 -1.1632 0.0251 14760TIP3 OH215178 6.194 0.844 1.596 -0.2739 -0.9707 0.4565 14760TIP3 H115179 6.252 0.777 1.560 -0.5847 -1.2524 0.4756 14760TIP3 H215180 6.225 0.926 1.557 -2.3347 -1.5262 -2.7907 14761TIP3 OH215181 11.458 6.036 0.818 0.2382 0.4899 -0.1631 14761TIP3 H115182 11.444 6.098 0.747 -0.5932 1.8378 1.1354 14761TIP3 H215183 11.540 6.064 0.859 0.4625 0.0110 -0.2679 14762TIP3 OH215184 4.274 6.329 1.264 0.5785 0.3836 0.0665 14762TIP3 H115185 4.259 6.304 1.173 1.4045 -0.2979 0.1044 14762TIP3 H215186 4.339 6.399 1.259 -0.7830 1.6951 0.0380 14763TIP3 OH215187 8.312 4.115 12.723 -0.3372 -0.3676 0.2067 14763TIP3 H115188 8.339 4.167 12.648 -0.8270 0.3777 0.5297 14763TIP3 H215189 8.327 4.024 12.697 -0.2249 -0.1012 -0.6726 14764TIP3 OH215190 1.427 9.374 4.481 0.2471 -0.0887 -0.5948 14764TIP3 H115191 1.510 9.410 4.450 1.5720 -2.0517 0.5034 14764TIP3 H215192 1.434 9.378 4.577 -2.2297 2.4782 -0.3758 14765TIP3 OH215193 4.472 3.737 1.851 0.2425 0.1525 0.3605 14765TIP3 H115194 4.483 3.781 1.766 0.4916 0.5403 0.5921 14765TIP3 H215195 4.537 3.779 1.908 -0.6195 0.5958 1.0253 14766TIP3 OH215196 1.130 8.325 3.973 0.1134 0.0530 -0.0602 14766TIP3 H115197 1.150 8.305 3.881 -2.1248 0.7068 -0.7670 14766TIP3 H215198 1.101 8.242 4.010 -1.1470 0.2289 -0.6150 14767TIP3 OH215199 10.482 1.205 15.123 0.4867 0.2062 0.7456 14767TIP3 H115200 10.537 1.127 15.121 0.2350 -0.0230 2.1335 14767TIP3 H215201 10.536 1.272 15.163 0.5823 0.6632 -0.1273 14768TIP3 OH215202 9.292 9.077 15.375 0.0914 0.1349 0.0512 14768TIP3 H115203 9.228 9.146 15.394 0.9194 1.1288 -0.6443 14768TIP3 H215204 9.323 9.049 15.461 -0.1799 0.7069 0.3466 14769TIP3 OH215205 5.517 12.041 0.903 0.7801 0.3236 0.0352 14769TIP3 H115206 5.533 11.963 0.850 0.5801 0.0341 0.3948 14769TIP3 H215207 5.532 12.012 0.993 -0.9646 0.2344 0.3387 14770TIP3 OH215208 1.108 9.150 12.108 -0.4121 -0.0974 -0.1116 14770TIP3 H115209 1.090 9.238 12.139 0.2206 0.0242 -0.0781 14770TIP3 H215210 1.145 9.105 12.185 1.2900 0.2429 -0.6925 14771TIP3 OH215211 3.942 11.458 1.189 -0.3839 0.1884 -0.3220 14771TIP3 H115212 4.036 11.446 1.206 0.2537 2.4391 -1.8357 14771TIP3 H215213 3.933 11.550 1.165 -3.2839 0.4703 1.3082 14772TIP3 OH215214 1.273 10.299 13.674 0.4188 -0.2493 0.0702 14772TIP3 H115215 1.270 10.370 13.610 0.3884 -0.1100 0.2236 14772TIP3 H215216 1.223 10.332 13.749 0.5899 -0.3472 0.2281 14773TIP3 OH215217 0.714 3.383 3.366 -0.3605 0.1362 0.4499 14773TIP3 H115218 0.762 3.399 3.284 -0.6728 -0.8876 0.0519 14773TIP3 H215219 0.680 3.294 3.357 -3.0921 1.0888 0.3273 14774TIP3 OH215220 7.723 2.184 1.830 -0.0762 -0.1324 -0.0823 14774TIP3 H115221 7.669 2.192 1.751 -0.9102 2.2326 0.6271 14774TIP3 H215222 7.688 2.108 1.875 -2.3961 0.8860 -0.0285 14775TIP3 OH215223 5.600 3.175 14.168 -0.0367 -0.4007 0.3751 14775TIP3 H115224 5.681 3.187 14.119 -0.6685 -1.3399 -0.9763 14775TIP3 H215225 5.577 3.083 14.155 -2.5686 0.3489 -1.4015 14776TIP3 OH215226 2.871 2.790 12.307 0.0621 0.6929 -0.0746 14776TIP3 H115227 2.827 2.830 12.232 1.3531 2.5256 0.0621 14776TIP3 H215228 2.906 2.864 12.357 0.7865 -0.5540 1.3705 14777TIP3 OH215229 6.494 8.845 14.135 -0.1407 -0.5659 0.2959 14777TIP3 H115230 6.431 8.913 14.111 0.8734 0.4497 0.4329 14777TIP3 H215231 6.446 8.789 14.197 -0.6429 0.6969 1.0972 14778TIP3 OH215232 8.294 10.299 15.137 -0.3875 0.5823 0.0776 14778TIP3 H115233 8.295 10.203 15.128 -3.1040 0.4703 -0.1050 14778TIP3 H215234 8.365 10.319 15.197 2.0273 -1.2423 -1.9630 14779TIP3 OH215235 6.109 7.825 14.415 0.2405 -0.0086 0.6630 14779TIP3 H115236 6.142 7.805 14.328 1.0078 1.2623 0.6332 14779TIP3 H215237 6.019 7.854 14.400 0.7711 1.4595 0.0989 14780TIP3 OH215238 10.416 0.912 9.744 0.7724 -0.3261 -0.4541 14780TIP3 H115239 10.376 0.836 9.786 -1.7048 0.4446 -1.2674 14780TIP3 H215240 10.360 0.931 9.669 -0.2473 3.7715 1.0560 14781TIP3 OH215241 11.219 4.914 0.811 0.2108 -0.0872 -0.7856 14781TIP3 H115242 11.238 5.005 0.789 1.0566 -0.4611 -1.6903 14781TIP3 H215243 11.305 4.876 0.831 -0.1030 -0.7452 -0.6616 14782TIP3 OH215244 10.442 3.030 12.299 0.2513 -0.7129 -0.8754 14782TIP3 H115245 10.528 3.030 12.257 1.4676 -0.5951 1.4437 14782TIP3 H215246 10.424 2.938 12.317 0.5730 -0.6272 -0.0891 14783TIP3 OH215247 4.724 9.895 5.462 -0.5389 -0.4370 -0.4045 14783TIP3 H115248 4.646 9.920 5.511 -0.0768 1.4587 -0.5564 14783TIP3 H215249 4.691 9.845 5.388 -1.5484 -0.2992 -0.0661 14784TIP3 OH215250 9.035 4.483 10.524 -0.2039 -0.2549 -0.6103 14784TIP3 H115251 9.130 4.476 10.520 0.1342 1.0501 2.5106 14784TIP3 H215252 9.011 4.446 10.608 -2.4398 -0.2314 -1.1742 14785TIP3 OH215253 3.875 3.012 12.348 0.6957 -0.4230 0.4826 14785TIP3 H115254 3.854 3.033 12.257 0.1019 -0.3016 0.6459 14785TIP3 H215255 3.929 2.933 12.342 2.5201 0.7914 -0.1035 14786TIP3 OH215256 7.730 3.647 2.525 -0.3939 1.0156 -0.6841 14786TIP3 H115257 7.695 3.685 2.606 -0.3659 -0.7706 0.2214 14786TIP3 H215258 7.787 3.714 2.490 -1.8719 2.5730 -0.2366 14787TIP3 OH215259 11.012 9.068 11.165 0.1794 -0.0057 0.0115 14787TIP3 H115260 10.921 9.053 11.137 -0.0884 0.0999 0.7841 14787TIP3 H215261 11.026 9.003 11.234 -0.1209 1.4970 1.5647 14788TIP3 OH215262 7.140 10.222 0.345 -1.0588 -0.7114 -0.0229 14788TIP3 H115263 7.077 10.261 0.285 -1.0297 -1.2725 -0.4191 14788TIP3 H215264 7.118 10.129 0.347 -0.8131 -0.7643 0.5354 14789TIP3 OH215265 5.788 9.636 14.383 0.3306 0.2908 -0.0915 14789TIP3 H115266 5.803 9.730 14.394 -2.2399 0.6419 1.1273 14789TIP3 H215267 5.784 9.624 14.289 0.5487 1.4436 -0.2702 14790TIP3 OH215268 10.971 3.078 11.452 0.1676 -0.2233 0.3089 14790TIP3 H115269 11.063 3.062 11.474 -0.2316 -1.5281 1.1299 14790TIP3 H215270 10.923 3.048 11.529 -0.9512 0.5668 -0.0613 14791TIP3 OH215271 11.570 9.891 0.540 -0.2683 -0.1559 -0.2866 14791TIP3 H115272 11.514 9.814 0.549 0.5910 -0.7814 -0.0592 14791TIP3 H215273 11.656 9.855 0.517 0.1230 0.7472 -0.2897 14792TIP3 OH215274 0.773 9.579 4.153 0.2039 -0.4451 -0.0854 14792TIP3 H115275 0.740 9.490 4.141 -2.5434 0.5540 -0.7078 14792TIP3 H215276 0.779 9.590 4.248 3.2493 -2.0751 0.0520 14793TIP3 OH215277 2.595 1.547 3.299 -0.0560 -0.2264 -0.3092 14793TIP3 H115278 2.609 1.452 3.303 2.5203 0.0423 -1.2041 14793TIP3 H215279 2.602 1.575 3.391 1.7423 -0.6554 -0.2695 14794TIP3 OH215280 2.731 9.106 0.664 0.2760 0.0006 -0.7781 14794TIP3 H115281 2.696 9.077 0.748 0.9926 -0.1804 -0.5337 14794TIP3 H215282 2.770 9.028 0.626 -0.7254 -0.0981 -1.6491 14795TIP3 OH215283 3.838 6.412 14.164 -0.0662 -0.1636 0.4596 14795TIP3 H115284 3.804 6.465 14.236 -0.6489 -0.6190 0.5322 14795TIP3 H215285 3.850 6.473 14.092 2.4558 0.7274 1.4925 14796TIP3 OH215286 10.201 4.129 2.279 -0.0922 -0.1779 -0.7478 14796TIP3 H115287 10.154 4.049 2.304 -0.7160 0.7819 1.3609 14796TIP3 H215288 10.281 4.128 2.332 -0.7631 1.2271 0.3554 14797TIP3 OH215289 0.842 8.229 10.437 -0.3930 0.8564 0.1269 14797TIP3 H115290 0.883 8.240 10.522 -0.3421 -1.1024 0.3973 14797TIP3 H215291 0.805 8.141 10.439 -1.1860 1.1102 -1.5446 14798TIP3 OH215292 6.984 5.352 9.839 0.9080 0.4986 0.1853 14798TIP3 H115293 6.906 5.394 9.803 1.6919 1.0794 -0.8837 14798TIP3 H215294 7.036 5.329 9.762 2.4733 1.4626 0.9153 14799TIP3 OH215295 0.135 5.496 14.791 -0.0633 -0.3561 -0.1903 14799TIP3 H115296 0.087 5.521 14.712 -0.4084 1.3990 0.5259 14799TIP3 H215297 0.199 5.431 14.761 -0.5447 -0.1286 -1.8022 14800TIP3 OH215298 0.344 7.278 14.310 0.1385 -0.1274 -0.1519 14800TIP3 H115299 0.378 7.328 14.236 0.5944 0.3401 0.3701 14800TIP3 H215300 0.250 7.292 14.307 0.2739 0.8520 0.0524 14801TIP3 OH215301 5.678 5.863 14.661 -0.4708 0.4462 0.1496 14801TIP3 H115302 5.645 5.874 14.572 -0.8277 -0.3345 0.1727 14801TIP3 H215303 5.721 5.777 14.660 -1.7318 -0.2329 1.0824 14802TIP3 OH215304 4.056 8.257 0.777 -0.2619 -0.0022 -0.0593 14802TIP3 H115305 4.058 8.169 0.814 -1.0557 -0.4843 -1.1394 14802TIP3 H215306 4.046 8.244 0.683 1.2017 1.2221 -0.4131 14803TIP3 OH215307 10.165 4.664 4.228 -0.5739 0.0462 -0.3973 14803TIP3 H115308 10.228 4.606 4.187 -2.4856 0.1062 -3.7349 14803TIP3 H215309 10.113 4.607 4.284 1.1875 -0.3000 0.9931 14804TIP3 OH215310 1.759 9.227 2.584 0.4857 -0.3429 -0.0334 14804TIP3 H115311 1.699 9.170 2.536 -0.6514 0.5932 0.2497 14804TIP3 H215312 1.790 9.174 2.657 -1.3398 -0.3026 0.8055 14805TIP3 OH215313 6.665 0.085 14.381 0.1597 0.7968 0.0315 14805TIP3 H115314 6.699 0.149 14.444 -3.3072 1.3989 1.4936 14805TIP3 H215315 6.686 12.124 14.420 0.4584 1.1154 0.5896 14806TIP3 OH215316 5.790 6.904 12.179 -0.5159 0.0777 -0.5955 14806TIP3 H115317 5.740 6.822 12.169 -0.8654 -0.1215 2.0343 14806TIP3 H215318 5.768 6.954 12.101 -2.6201 -1.1781 -0.9131 14807TIP3 OH215319 0.164 7.281 11.134 -0.0311 -0.5930 -0.3416 14807TIP3 H115320 0.166 7.217 11.205 -1.8823 1.8267 2.1117 14807TIP3 H215321 0.250 7.324 11.139 -0.6841 0.6365 1.6647 14808TIP3 OH215322 1.385 6.595 1.815 -0.2317 0.3902 -0.2001 14808TIP3 H115323 1.442 6.556 1.748 -0.0616 0.5881 -0.1712 14808TIP3 H215324 1.443 6.653 1.865 -0.4325 0.5005 -0.0949 14809TIP3 OH215325 5.667 8.459 9.886 -0.3039 -0.1940 0.3705 14809TIP3 H115326 5.620 8.418 9.959 -0.1857 0.0823 0.6024 14809TIP3 H215327 5.625 8.422 9.808 -1.1124 0.2695 0.5697 14810TIP3 OH215328 7.420 8.516 14.681 -0.3755 -0.2572 -0.2307 14810TIP3 H115329 7.463 8.602 14.674 0.4317 -0.7178 -1.0499 14810TIP3 H215330 7.441 8.487 14.770 -0.9513 0.5370 0.1843 14811TIP3 OH215331 1.022 5.144 6.077 0.1767 -0.1826 -0.0458 14811TIP3 H115332 1.092 5.186 6.028 -0.2572 0.0707 -0.4545 14811TIP3 H215333 0.944 5.195 6.056 0.2005 0.7952 1.9539 14812TIP3 OH215334 11.271 4.645 9.738 -0.4974 -0.5022 -0.0300 14812TIP3 H115335 11.180 4.626 9.716 -0.9163 -0.6810 1.6963 14812TIP3 H215336 11.266 4.720 9.798 0.4771 -0.6054 0.2008 14813TIP3 OH215337 1.368 9.871 5.224 0.6054 -0.3069 0.1283 14813TIP3 H115338 1.319 9.952 5.208 -1.3193 -1.5419 -0.4873 14813TIP3 H215339 1.458 9.901 5.238 -0.3583 2.1323 1.9558 14814TIP3 OH215340 7.382 10.055 11.506 1.0684 -0.0226 -0.0284 14814TIP3 H115341 7.325 10.078 11.580 -0.4584 -0.9490 -0.8843 14814TIP3 H215342 7.354 10.112 11.435 -0.0221 -1.6797 -0.9735 14815TIP3 OH215343 1.651 2.069 10.770 0.3661 -0.5181 -0.3775 14815TIP3 H115344 1.693 2.104 10.848 0.9703 0.2732 -1.0348 14815TIP3 H215345 1.610 1.988 10.799 0.9993 -0.4897 0.6495 14816TIP3 OH215346 7.729 7.045 14.266 0.1717 0.9859 0.4383 14816TIP3 H115347 7.724 7.135 14.296 -0.6834 1.3863 -0.8294 14816TIP3 H215348 7.813 7.038 14.221 -0.1415 1.4133 -0.2274 14817TIP3 OH215349 8.408 3.380 0.399 -0.0415 0.5130 -0.8472 14817TIP3 H115350 8.406 3.395 0.493 0.7133 -0.3048 -0.6882 14817TIP3 H215351 8.430 3.287 0.390 1.3466 0.8946 -1.8283 14818TIP3 OH215352 0.332 4.252 10.817 -0.0206 -0.0951 0.0212 14818TIP3 H115353 0.308 4.212 10.733 -0.0940 0.3392 -0.1676 14818TIP3 H215354 0.381 4.331 10.792 -0.7239 0.4615 0.3763 14819TIP3 OH215355 5.748 12.041 12.309 0.2287 -0.3913 0.1828 14819TIP3 H115356 5.829 12.053 12.359 -0.0813 0.0828 0.5797 14819TIP3 H215357 5.748 12.112 12.245 -0.5709 0.4951 1.1368 14820TIP3 OH215358 2.136 9.613 2.728 -0.2323 0.2700 0.0127 14820TIP3 H115359 2.201 9.560 2.775 0.3556 -0.1597 -1.2592 14820TIP3 H215360 2.096 9.552 2.666 -0.4503 1.0078 -0.5798 14821TIP3 OH215361 8.649 11.993 10.616 0.3451 0.1941 -0.0176 14821TIP3 H115362 8.742 11.970 10.622 0.1194 -0.3741 1.8312 14821TIP3 H215363 8.614 11.935 10.549 0.8165 -1.4156 1.0830 14822TIP3 OH215364 6.198 5.871 0.844 -0.1014 0.4211 -0.0276 14822TIP3 H115365 6.155 5.795 0.884 0.8375 0.4044 0.9756 14822TIP3 H215366 6.280 5.880 0.891 -0.3476 2.3020 0.1273 14823TIP3 OH215367 3.999 9.729 12.176 -0.1832 -0.0519 -0.1754 14823TIP3 H115368 3.914 9.731 12.220 -0.6751 -0.6566 -1.0751 14823TIP3 H215369 4.041 9.811 12.203 -0.8067 -0.0101 0.7301 14824TIP3 OH215370 0.826 10.536 10.369 0.1444 -0.2245 -0.1167 14824TIP3 H115371 0.873 10.551 10.451 1.0245 -2.3479 -0.1917 14824TIP3 H215372 0.739 10.575 10.385 0.8474 0.9180 1.1654 14825TIP3 OH215373 3.112 2.508 0.217 0.4184 -0.2822 0.5118 14825TIP3 H115374 3.150 2.527 0.303 -0.4667 1.6516 0.5359 14825TIP3 H215375 3.064 2.587 0.194 2.1210 0.0218 -2.6184 14826TIP3 OH215376 4.451 7.480 0.042 -0.4952 -0.5815 -0.2554 14826TIP3 H115377 4.514 7.456 0.110 -1.6614 -0.8348 0.7692 14826TIP3 H215378 4.466 7.574 0.027 1.2176 -0.9681 -1.2308 14827TIP3 OH215379 9.614 0.551 11.535 -0.6222 0.5200 0.4688 14827TIP3 H115380 9.610 0.524 11.627 -1.3753 -1.0623 0.0211 14827TIP3 H215381 9.631 0.645 11.537 0.5991 0.2996 2.2018 14828TIP3 OH215382 3.536 8.817 15.408 0.2144 -0.3316 -0.3534 14828TIP3 H115383 3.477 8.832 15.334 -0.4141 0.0554 0.2164 14828TIP3 H215384 3.623 8.817 15.370 -0.0809 0.2295 -1.0447 14829TIP3 OH215385 8.006 11.354 5.437 0.6158 0.4354 0.0551 14829TIP3 H115386 8.066 11.425 5.462 0.4066 0.0997 1.6067 14829TIP3 H215387 8.052 11.274 5.462 -0.0155 0.1316 0.2619 14830TIP3 OH215388 5.462 10.030 14.271 -0.2608 0.3912 -0.3736 14830TIP3 H115389 5.375 10.037 14.234 0.0177 2.2013 -0.7611 14830TIP3 H215390 5.498 10.119 14.267 1.3575 -0.1805 0.3673 14831TIP3 OH215391 7.880 4.391 0.607 0.5166 -1.2067 0.6579 14831TIP3 H115392 7.884 4.455 0.677 1.4054 0.0472 -0.4920 14831TIP3 H215393 7.962 4.402 0.559 -0.5954 -1.0954 -1.3364 14832TIP3 OH215394 11.398 3.982 5.354 -0.7435 -0.7084 -0.2162 14832TIP3 H115395 11.456 4.038 5.304 0.2517 -1.7155 -0.2208 14832TIP3 H215396 11.350 4.042 5.411 -0.5387 0.2507 -1.0319 14833TIP3 OH215397 8.520 2.609 15.252 -0.4317 0.2456 0.3697 14833TIP3 H115398 8.583 2.639 15.187 -0.1968 0.4699 0.6953 14833TIP3 H215399 8.545 2.518 15.269 0.3483 0.5817 1.1205 14834TIP3 OH215400 1.801 6.237 1.585 0.4548 -0.1553 0.0962 14834TIP3 H115401 1.773 6.163 1.531 -0.1938 1.5040 -1.9391 14834TIP3 H215402 1.747 6.230 1.664 -1.5350 -0.3777 -1.2153 14835TIP3 OH215403 3.571 2.915 12.362 -0.1137 0.1469 0.5544 14835TIP3 H115404 3.660 2.882 12.374 0.1185 0.2991 -0.6020 14835TIP3 H215405 3.515 2.837 12.366 0.1543 -0.0445 0.5567 14836TIP3 OH215406 10.122 0.850 1.743 -0.2101 -0.2900 -0.3865 14836TIP3 H115407 10.086 0.815 1.824 -0.8611 1.2732 0.0528 14836TIP3 H215408 10.052 0.839 1.678 0.5945 -2.2642 -0.9925 14837TIP3 OH215409 10.140 4.588 14.147 -0.3498 -0.1820 0.0339 14837TIP3 H115410 10.204 4.636 14.201 -2.4438 1.7523 0.9883 14837TIP3 H215411 10.154 4.620 14.058 0.2348 -0.0425 0.1758 14838TIP3 OH215412 5.151 4.995 0.878 0.2237 0.0479 0.0789 14838TIP3 H115413 5.122 5.029 0.793 -1.2264 -1.8016 -0.2151 14838TIP3 H215414 5.120 5.060 0.942 -0.7041 0.2964 -0.6090 14839TIP3 OH215415 0.933 2.108 11.086 0.2580 0.0439 0.4246 14839TIP3 H115416 0.928 2.018 11.118 0.1877 -0.1795 -0.2040 14839TIP3 H215417 0.842 2.135 11.074 0.2858 0.0663 0.2550 14840TIP3 OH215418 1.362 10.360 10.507 -0.4165 0.2931 0.6011 14840TIP3 H115419 1.355 10.401 10.421 -2.6122 0.6225 0.8831 14840TIP3 H215420 1.450 10.323 10.509 0.1472 1.4149 -1.2625 14841TIP3 OH215421 5.937 7.132 15.149 -0.0375 -0.1584 0.3504 14841TIP3 H115422 5.965 7.101 15.063 -2.2180 0.4125 -0.6463 14841TIP3 H215423 5.841 7.139 15.142 -0.1503 1.2459 2.3543 14842TIP3 OH215424 10.392 7.640 11.844 0.0954 -0.5236 -0.0734 14842TIP3 H115425 10.340 7.632 11.924 2.2554 2.0446 1.8135 14842TIP3 H215426 10.335 7.687 11.783 -0.4341 0.7090 1.3054 14843TIP3 OH215427 2.853 0.460 10.640 -0.7424 -0.2096 0.6612 14843TIP3 H115428 2.758 0.460 10.650 -0.7489 0.3054 0.6115 14843TIP3 H215429 2.880 0.549 10.665 -0.2691 -0.3700 0.7317 14844TIP3 OH215430 7.114 9.583 2.533 -0.0412 0.7022 0.6455 14844TIP3 H115431 7.111 9.620 2.445 1.0551 -0.1335 0.2272 14844TIP3 H215432 7.029 9.604 2.571 -1.5783 -1.0500 -1.4945 14845TIP3 OH215433 3.096 9.355 14.890 -0.6218 -0.5061 0.1172 14845TIP3 H115434 3.188 9.381 14.879 -0.8744 -0.0035 -0.9682 14845TIP3 H215435 3.058 9.424 14.944 -0.4464 -0.5190 0.2569 14846TIP3 OH215436 6.168 4.442 4.763 -0.0217 -0.0329 0.0815 14846TIP3 H115437 6.127 4.518 4.805 -0.2782 0.0195 -0.2597 14846TIP3 H215438 6.139 4.367 4.815 0.4225 0.1249 0.5593 14847TIP3 OH215439 3.100 3.086 4.531 0.2860 -0.7511 0.3579 14847TIP3 H115440 3.097 3.174 4.493 0.8637 -0.6310 0.5840 14847TIP3 H215441 3.153 3.095 4.609 1.1465 -1.4797 -0.1226 14848TIP3 OH215442 9.322 2.022 9.282 -0.4842 0.0062 -0.0370 14848TIP3 H115443 9.340 2.012 9.189 1.2433 -0.1409 0.2841 14848TIP3 H215444 9.300 1.934 9.312 -0.7599 0.0049 -0.2324 14849TIP3 OH215445 11.520 4.245 12.816 -0.5334 0.2196 0.3736 14849TIP3 H115446 11.524 4.219 12.724 -0.9687 0.9600 0.1369 14849TIP3 H215447 11.426 4.250 12.835 -0.4563 0.8655 0.6192 14850TIP3 OH215448 4.300 3.306 11.683 -0.1064 0.2863 0.3078 14850TIP3 H115449 4.227 3.289 11.743 -0.4965 -0.5034 -0.3723 14850TIP3 H215450 4.376 3.267 11.728 -0.5945 -1.3199 -0.1874 14851TIP3 OH215451 1.303 0.930 2.732 -0.1199 -0.0876 0.4510 14851TIP3 H115452 1.311 0.994 2.803 2.2427 0.8196 -0.5175 14851TIP3 H215453 1.315 0.845 2.774 1.4947 0.4450 1.1453 14852TIP3 OH215454 10.374 1.219 12.317 -0.1070 0.0473 -0.3606 14852TIP3 H115455 10.346 1.191 12.230 0.4883 -0.0570 -0.5239 14852TIP3 H215456 10.401 1.310 12.306 3.5638 -0.9707 -1.1800 14853TIP3 OH215457 7.456 6.800 4.832 -0.0517 0.0197 0.3321 14853TIP3 H115458 7.500 6.829 4.753 -0.2543 -1.9435 -0.5693 14853TIP3 H215459 7.389 6.867 4.850 -0.5822 0.0701 -1.6673 14854TIP3 OH215460 6.920 2.578 3.293 -0.0702 -0.2959 -0.1457 14854TIP3 H115461 6.939 2.648 3.231 -0.3167 0.0354 0.1469 14854TIP3 H215462 6.917 2.621 3.379 -0.1569 -0.6739 0.0463 14855TIP3 OH215463 4.830 9.919 13.032 -0.3675 -0.1676 0.3924 14855TIP3 H115464 4.774 9.872 13.094 -0.6993 0.5826 0.6720 14855TIP3 H215465 4.781 9.998 13.009 -0.4766 -0.6627 -1.2313 14856TIP3 OH215466 11.999 7.255 13.824 -0.4246 0.0523 -0.5386 14856TIP3 H115467 11.995 7.281 13.916 1.9389 1.6051 -0.7793 14856TIP3 H215468 11.990 7.337 13.776 0.7392 -0.4024 -1.5828 14857TIP3 OH215469 6.554 2.025 1.799 0.1007 0.2718 -0.3161 14857TIP3 H115470 6.610 1.977 1.861 -0.2144 0.3754 0.0567 14857TIP3 H215471 6.489 2.068 1.855 -0.6136 -0.1969 -0.7726 14858TIP3 OH215472 4.059 1.955 1.584 0.5287 0.5776 0.0922 14858TIP3 H115473 4.065 1.903 1.664 -0.1645 -0.9817 -0.8099 14858TIP3 H215474 4.147 1.989 1.571 1.4930 -1.8205 -0.1693 14859TIP3 OH215475 0.251 1.166 0.604 0.0783 -0.0968 0.3598 14859TIP3 H115476 0.187 1.204 0.664 0.7343 -0.8736 1.5689 14859TIP3 H215477 0.282 1.088 0.648 0.8759 -0.4677 -0.8237 14860TIP3 OH215478 3.462 10.221 4.904 0.2203 0.0290 -0.4086 14860TIP3 H115479 3.429 10.132 4.914 1.5679 -0.5452 -0.8480 14860TIP3 H215480 3.528 10.215 4.835 1.5258 1.0301 0.6889 14861TIP3 OH215481 0.426 9.044 3.450 0.4316 0.3092 0.2523 14861TIP3 H115482 0.385 8.998 3.376 -0.1521 0.7374 0.3087 14861TIP3 H215483 0.515 9.009 3.453 0.4481 0.2501 -0.6278 14862TIP3 OH215484 6.389 11.457 3.375 0.6905 0.5290 0.3065 14862TIP3 H115485 6.376 11.493 3.462 -0.7599 0.1415 0.2861 14862TIP3 H215486 6.401 11.533 3.318 -0.1938 0.8861 0.5827 14863TIP3 OH215487 5.963 0.960 12.163 0.2178 0.5706 -0.2838 14863TIP3 H115488 5.950 0.956 12.258 -1.7989 -1.5498 -0.5720 14863TIP3 H215489 6.037 0.902 12.146 0.8099 1.2243 -0.0181 14864TIP3 OH215490 1.694 0.115 2.867 -0.5309 -0.0751 -0.7856 14864TIP3 H115491 1.629 0.060 2.825 -2.4080 0.9991 0.5757 14864TIP3 H215492 1.697 0.194 2.812 1.1984 -0.8994 -1.9908 14865TIP3 OH215493 12.075 5.209 1.104 -0.4719 0.5164 0.3156 14865TIP3 H115494 12.003 5.228 1.164 0.8853 1.2925 1.7516 14865TIP3 H215495 0.022 5.267 1.132 1.1630 -1.1278 -0.2426 14866TIP3 OH215496 6.335 4.339 14.912 -0.2541 -0.4981 -0.1832 14866TIP3 H115497 6.425 4.371 14.899 -0.5862 0.9508 0.8762 14866TIP3 H215498 6.331 4.258 14.860 1.9159 -1.0685 0.4024 14867TIP3 OH215499 1.950 12.047 1.017 0.1827 -0.4694 0.0421 14867TIP3 H115500 1.936 11.978 1.082 -0.2210 1.6721 2.3756 14867TIP3 H215501 1.862 12.068 0.984 -0.0054 0.5845 1.1770 14868TIP3 OH215502 9.805 2.706 13.628 0.7256 1.0128 -0.1888 14868TIP3 H115503 9.870 2.697 13.698 -0.2893 1.2541 0.8092 14868TIP3 H215504 9.763 2.790 13.645 -2.6690 -0.8588 1.7000 14869TIP3 OH215505 4.930 2.255 9.216 0.2764 0.0495 0.0175 14869TIP3 H115506 4.930 2.302 9.132 2.1723 0.5946 0.2730 14869TIP3 H215507 4.849 2.205 9.215 -0.7444 1.6068 -1.2523 14870TIP3 OH215508 1.558 2.917 9.819 -0.3676 0.3831 -0.1584 14870TIP3 H115509 1.548 2.873 9.903 1.0442 -1.1148 -0.7342 14870TIP3 H215510 1.468 2.940 9.794 -1.0797 -1.4219 0.5575 14871TIP3 OH215511 0.937 4.419 12.837 -0.2529 0.0883 0.1795 14871TIP3 H115512 0.958 4.484 12.905 -1.7769 1.8322 -0.9341 14871TIP3 H215513 1.022 4.395 12.801 0.4255 0.6836 1.3024 14872TIP3 OH215514 3.590 7.654 11.879 0.4096 -0.1129 -0.2541 14872TIP3 H115515 3.685 7.653 11.868 0.2334 0.6443 -2.1101 14872TIP3 H215516 3.568 7.562 11.897 1.4812 -0.2858 0.2815 14873TIP3 OH215517 2.113 3.723 14.845 0.2008 -0.2329 -0.4637 14873TIP3 H115518 2.027 3.751 14.814 -0.6198 0.1946 1.9909 14873TIP3 H215519 2.165 3.712 14.765 -1.5272 1.4185 -1.9016 14874TIP3 OH215520 5.459 5.478 5.667 -0.0408 0.0538 0.5284 14874TIP3 H115521 5.403 5.492 5.590 1.1260 -1.2318 -0.6041 14874TIP3 H215522 5.399 5.485 5.741 -1.4149 0.2527 -0.5501 14875TIP3 OH215523 8.580 1.917 14.151 1.0317 0.5207 0.5156 14875TIP3 H115524 8.520 1.846 14.170 -0.1695 1.5563 0.7322 14875TIP3 H215525 8.653 1.876 14.105 -1.0776 -0.4496 -2.2385 14876TIP3 OH215526 5.525 8.736 14.762 0.0807 0.0307 0.0011 14876TIP3 H115527 5.548 8.825 14.788 0.1426 0.7351 -2.2911 14876TIP3 H215528 5.459 8.747 14.694 -0.7548 -1.7417 0.4589 14877TIP3 OH215529 4.979 1.003 3.186 -0.5297 -0.6149 -0.1010 14877TIP3 H115530 4.885 1.016 3.173 -0.1225 2.1148 -1.0789 14877TIP3 H215531 4.997 0.917 3.147 -2.2960 -0.2909 -1.7743 14878TIP3 OH215532 9.582 6.828 3.643 0.5906 -0.2896 -0.4315 14878TIP3 H115533 9.566 6.759 3.578 0.7513 -1.3985 0.6660 14878TIP3 H215534 9.574 6.783 3.727 -0.4263 1.2917 0.3531 14879TIP3 OH215535 0.015 8.745 0.050 -0.4451 0.1241 -0.0179 14879TIP3 H115536 12.078 8.808 0.087 0.6045 0.3615 1.3589 14879TIP3 H215537 12.118 8.663 0.095 1.7858 0.7226 2.3186 14880TIP3 OH215538 8.188 11.124 3.548 0.1627 -0.5867 0.1388 14880TIP3 H115539 8.149 11.137 3.462 0.7557 -0.5560 -0.1338 14880TIP3 H215540 8.133 11.058 3.590 0.0153 -0.7855 -0.3614 14881TIP3 OH215541 4.622 10.172 10.063 -0.3699 0.2891 0.6473 14881TIP3 H115542 4.616 10.096 10.121 0.2796 -1.1108 -1.0127 14881TIP3 H215543 4.560 10.235 10.099 -0.5967 -0.8425 2.3467 14882TIP3 OH215544 10.946 8.567 0.220 0.3730 0.2295 0.1904 14882TIP3 H115545 10.958 8.509 0.296 0.5635 -0.0596 -0.0552 14882TIP3 H215546 10.857 8.551 0.192 0.7142 -0.6518 -0.4430 14883TIP3 OH215547 7.826 0.892 10.039 0.7141 -0.4924 0.3308 14883TIP3 H115548 7.762 0.916 10.106 1.1674 -1.3851 1.0999 14883TIP3 H215549 7.782 0.826 9.985 0.1986 0.5277 -0.5355 14884TIP3 OH215550 0.328 11.359 12.787 -0.3009 0.0962 0.1918 14884TIP3 H115551 0.275 11.372 12.708 0.6409 0.1887 -0.4367 14884TIP3 H215552 0.355 11.447 12.812 0.0357 0.0019 0.1651 14885TIP3 OH215553 3.093 10.967 13.983 0.3088 -0.2328 -0.2940 14885TIP3 H115554 3.130 10.918 14.056 -2.3228 -3.4465 -0.8911 14885TIP3 H215555 3.155 10.952 13.911 1.5996 0.8442 0.5352 14886TIP3 OH215556 11.271 2.201 3.492 -0.6082 0.1887 0.1468 14886TIP3 H115557 11.180 2.227 3.478 -1.2570 -1.5957 0.7160 14886TIP3 H215558 11.284 2.126 3.434 1.1586 1.5890 -1.4006 14887TIP3 OH215559 9.323 11.613 15.368 -0.2607 0.0315 -0.5019 14887TIP3 H115560 9.251 11.615 15.430 0.5094 0.3806 0.4052 14887TIP3 H215561 9.361 11.526 15.377 1.7645 1.0445 1.8269 14888TIP3 OH215562 6.599 0.013 3.423 0.3810 -0.6894 -0.2064 14888TIP3 H115563 6.652 0.087 3.393 -0.0861 -0.8806 -1.5798 14888TIP3 H215564 6.615 12.068 3.359 0.7312 -1.7764 0.9983 14889TIP3 OH215565 8.335 11.411 14.448 0.2610 0.0987 0.3441 14889TIP3 H115566 8.337 11.356 14.369 -0.2816 0.5122 0.0408 14889TIP3 H215567 8.267 11.475 14.431 -0.2649 -0.1612 1.3909 14890TIP3 OH215568 7.344 2.755 12.799 0.1184 -0.1353 -0.3596 14890TIP3 H115569 7.394 2.778 12.877 1.7908 -0.2945 -1.3322 14890TIP3 H215570 7.333 2.660 12.805 0.9589 -0.2643 -0.6919 14891TIP3 OH215571 6.168 4.440 13.783 -0.3161 -0.1048 0.6088 14891TIP3 H115572 6.190 4.522 13.827 -1.0848 0.6667 -0.4104 14891TIP3 H215573 6.168 4.461 13.690 -0.3230 -1.3179 0.3095 14892TIP3 OH215574 4.078 10.625 4.960 -0.1693 0.1719 0.0824 14892TIP3 H115575 4.067 10.689 5.030 -1.8504 1.4229 -1.2289 14892TIP3 H215576 3.996 10.576 4.960 -0.4062 0.5214 -1.2766 14893TIP3 OH215577 8.753 1.615 2.168 -0.2469 -0.7635 0.0962 14893TIP3 H115578 8.795 1.672 2.104 0.3064 -1.3822 -0.0926 14893TIP3 H215579 8.675 1.664 2.195 -1.2920 -1.0946 -2.1194 14894TIP3 OH215580 8.063 3.604 15.314 0.0295 0.1886 -0.0231 14894TIP3 H115581 7.968 3.617 15.321 0.0762 -0.2589 2.4835 14894TIP3 H215582 8.098 3.651 15.390 1.7996 0.0597 -0.7238 14895TIP3 OH215583 4.673 7.280 12.344 -0.1435 -0.2716 -0.3768 14895TIP3 H115584 4.630 7.218 12.403 -0.4508 -0.1419 -0.4645 14895TIP3 H215585 4.666 7.240 12.257 -0.9288 0.1958 -0.5347 14896TIP3 OH215586 2.753 0.402 4.322 0.7879 -0.4855 -0.4691 14896TIP3 H115587 2.658 0.397 4.307 0.9184 0.5269 -1.7788 14896TIP3 H215588 2.760 0.425 4.415 -0.3787 2.2276 -0.9542 14897TIP3 OH215589 3.604 0.431 2.902 0.3881 0.4791 -0.0961 14897TIP3 H115590 3.654 0.402 2.826 2.4754 1.9846 0.6018 14897TIP3 H215591 3.665 0.424 2.975 -1.2750 -0.0395 1.3035 14898TIP3 OH215592 9.304 2.489 3.400 0.6165 -0.1722 -0.0406 14898TIP3 H115593 9.227 2.447 3.437 -0.0330 2.3015 1.6305 14898TIP3 H215594 9.370 2.420 3.397 -0.8723 -1.7055 0.9062 14899TIP3 OH215595 7.220 3.339 13.350 0.3393 -0.2140 0.0249 14899TIP3 H115596 7.171 3.317 13.429 -0.2899 -0.6018 -0.4699 14899TIP3 H215597 7.240 3.432 13.360 0.3932 -0.2917 0.7067 14900TIP3 OH215598 1.084 6.572 6.388 0.4109 -0.7932 -0.7344 14900TIP3 H115599 1.039 6.635 6.445 0.8347 -0.1133 -1.1367 14900TIP3 H215600 1.150 6.532 6.445 0.7704 -0.1852 -0.7169 14901TIP3 OH215601 4.637 9.649 9.984 -0.3223 0.3796 0.8095 14901TIP3 H115602 4.718 9.699 9.982 -1.0929 1.7113 1.6484 14901TIP3 H215603 4.611 9.641 9.892 2.3303 -2.8397 0.1495 14902TIP3 OH215604 11.590 11.680 13.620 0.4838 -0.1429 0.6775 14902TIP3 H115605 11.544 11.680 13.536 -0.3869 -0.4084 1.1423 14902TIP3 H215606 11.620 11.771 13.631 -0.4140 0.1677 0.6205 14903TIP3 OH215607 4.934 11.696 12.440 0.1809 -0.2316 0.1691 14903TIP3 H115608 4.874 11.653 12.379 1.7110 -2.8948 0.4002 14903TIP3 H215609 4.981 11.760 12.386 -2.3903 1.5823 -0.1083 14904TIP3 OH215610 9.443 10.860 13.091 -0.2368 0.8797 0.1779 14904TIP3 H115611 9.470 10.857 13.183 0.6171 1.9817 -0.0164 14904TIP3 H215612 9.435 10.953 13.071 -0.3217 0.6599 -0.8875 14905TIP3 OH215613 5.421 1.481 4.818 -0.2937 -0.1681 -0.1319 14905TIP3 H115614 5.497 1.437 4.780 0.4972 -1.1087 2.3197 14905TIP3 H215615 5.443 1.574 4.815 -0.5944 -0.1318 -2.5203 14906TIP3 OH215616 5.370 3.452 0.408 0.6271 -0.0067 0.2944 14906TIP3 H115617 5.466 3.456 0.404 0.6568 -1.0209 -0.3097 14906TIP3 H215618 5.342 3.441 0.318 -0.0547 0.0538 0.4919 14907TIP3 OH215619 6.319 1.727 13.165 -0.3697 0.0125 0.6586 14907TIP3 H115620 6.242 1.782 13.151 0.3730 0.8079 -0.5221 14907TIP3 H215621 6.393 1.784 13.144 0.4624 -1.2448 0.0731 14908TIP3 OH215622 6.548 6.167 13.838 0.0787 -0.1798 0.3231 14908TIP3 H115623 6.500 6.087 13.858 -0.1731 -0.3901 -0.9986 14908TIP3 H215624 6.489 6.237 13.865 0.8726 -0.3863 2.7980 14909TIP3 OH215625 0.692 3.732 13.333 -0.0426 -0.2907 0.0792 14909TIP3 H115626 0.630 3.800 13.357 -0.1775 -0.0341 -0.9522 14909TIP3 H215627 0.775 3.761 13.371 0.2787 1.3214 -1.6789 14910TIP3 OH215628 3.835 0.630 1.276 -0.0298 0.2067 -0.3929 14910TIP3 H115629 3.823 0.587 1.361 0.4797 -0.5006 -0.6650 14910TIP3 H215630 3.927 0.617 1.255 0.0485 1.1194 -0.6665 14911TIP3 OH215631 11.943 1.168 3.099 -0.3276 0.3023 0.7432 14911TIP3 H115632 11.868 1.224 3.077 -1.5885 -0.9659 1.6359 14911TIP3 H215633 11.957 1.115 3.021 0.6567 1.5530 0.0174 14912TIP3 OH215634 10.571 10.243 14.865 0.2935 -0.0776 -0.0422 14912TIP3 H115635 10.583 10.328 14.824 0.1218 -0.2805 -0.5160 14912TIP3 H215636 10.555 10.263 14.957 -1.1155 0.4864 -0.3783 14913TIP3 OH215637 10.708 1.869 5.181 0.4045 -1.3245 0.3166 14913TIP3 H115638 10.714 1.774 5.169 -0.9322 -1.7254 2.2472 14913TIP3 H215639 10.799 1.898 5.190 0.7766 -2.6844 1.2842 14914TIP3 OH215640 11.030 11.559 3.281 -0.5825 -0.0705 -0.5627 14914TIP3 H115641 11.039 11.551 3.187 0.1463 -0.7263 -0.4424 14914TIP3 H215642 11.117 11.586 3.312 -0.2691 -1.7171 0.1070 14915TIP3 OH215643 0.431 10.655 3.478 -0.2920 0.0466 -0.1870 14915TIP3 H115644 0.478 10.584 3.522 0.5433 -0.0596 -1.2159 14915TIP3 H215645 0.426 10.627 3.387 -2.2865 0.1122 -0.1260 14916TIP3 OH215646 7.079 3.237 0.816 0.8341 -0.1519 0.1348 14916TIP3 H115647 7.117 3.155 0.848 0.8447 -0.0854 0.2886 14916TIP3 H215648 6.994 3.242 0.858 1.4563 0.6930 1.3604 14917TIP3 OH215649 10.564 0.646 13.857 -0.2522 0.1921 -0.0404 14917TIP3 H115650 10.643 0.647 13.803 -0.7517 0.1642 -0.7997 14917TIP3 H215651 10.544 0.553 13.867 -1.4416 0.1952 -1.8004 14918TIP3 OH215652 8.684 1.968 4.023 -0.0330 0.0019 -0.3122 14918TIP3 H115653 8.707 2.012 3.941 2.6886 0.7827 0.7795 14918TIP3 H215654 8.604 2.012 4.052 -0.5615 0.2933 -2.0867 14919TIP3 OH215655 3.821 9.949 4.539 0.0904 0.3028 0.3274 14919TIP3 H115656 3.762 9.904 4.600 1.3467 -0.0241 1.3658 14919TIP3 H215657 3.764 10.003 4.485 -1.0723 0.6383 1.8320 14920TIP3 OH215658 7.753 1.333 13.173 0.3927 -0.0378 0.1844 14920TIP3 H115659 7.705 1.313 13.254 -1.7409 0.4997 -0.8572 14920TIP3 H215660 7.783 1.247 13.142 0.7064 -0.3169 1.2075 14921TIP3 OH215661 11.461 8.697 0.065 0.0765 -0.1955 -0.8888 14921TIP3 H115662 11.534 8.706 0.126 -0.7818 -1.2931 0.3618 14921TIP3 H215663 11.391 8.749 0.104 -1.3306 -2.9598 0.5486 14922TIP3 OH215664 3.533 9.705 4.850 0.0634 -0.0483 -0.2348 14922TIP3 H115665 3.471 9.633 4.838 0.6430 -0.5551 -0.2635 14922TIP3 H215666 3.515 9.765 4.778 -0.6694 0.0225 -0.0017 14923TIP3 OH215667 2.660 8.465 0.788 0.2006 0.4577 -0.4043 14923TIP3 H115668 2.729 8.501 0.733 0.0887 0.6694 -0.4055 14923TIP3 H215669 2.583 8.516 0.767 0.7742 2.5142 1.9835 14924TIP3 OH215670 11.827 6.961 2.390 -0.2736 -1.0089 0.1906 14924TIP3 H115671 11.740 6.946 2.428 0.1639 -3.7058 0.3089 14924TIP3 H215672 11.872 7.017 2.454 -1.3505 -0.9912 0.9554 14925TIP3 OH215673 11.329 1.455 13.490 -0.0045 -0.3611 -0.6032 14925TIP3 H115674 11.241 1.423 13.508 0.4072 -0.8605 0.6285 14925TIP3 H215675 11.387 1.393 13.534 0.8718 1.3357 0.7762 14926TIP3 OH215676 11.004 10.255 10.693 -0.3763 0.3658 -0.5849 14926TIP3 H115677 11.037 10.312 10.623 -1.8922 0.7249 -1.0391 14926TIP3 H215678 11.033 10.167 10.667 -0.4252 0.5695 -1.3582 14927TIP3 OH215679 5.994 3.490 12.737 0.0906 -0.0277 -0.0695 14927TIP3 H115680 5.983 3.396 12.743 3.1817 -0.5856 -1.4213 14927TIP3 H215681 6.044 3.504 12.656 1.0044 2.6223 0.8300 14928TIP3 OH215682 5.751 10.585 13.619 0.1757 0.0565 0.2800 14928TIP3 H115683 5.845 10.600 13.620 0.2893 -0.5442 -0.3930 14928TIP3 H215684 5.736 10.530 13.541 -0.7941 0.5917 0.0732 14929TIP3 OH215685 3.545 3.464 14.200 0.2327 -0.0264 -0.5357 14929TIP3 H115686 3.594 3.412 14.264 -0.2486 -0.6349 -0.6532 14929TIP3 H215687 3.611 3.520 14.160 0.4260 0.9267 1.0282 14930TIP3 OH215688 0.027 11.310 12.265 -0.4705 -0.3752 -0.2337 14930TIP3 H115689 12.095 11.347 12.333 -1.1618 -0.0550 -0.9598 14930TIP3 H215690 0.004 11.217 12.263 -0.0887 -0.4821 0.3080 14931TIP3 OH215691 6.972 10.108 1.981 -0.2484 -0.3525 -0.2886 14931TIP3 H115692 7.023 10.143 2.054 1.3300 -0.8724 -1.0911 14931TIP3 H215693 6.881 10.110 2.012 0.4423 -1.5317 2.0724 14932TIP3 OH215694 9.339 11.868 10.245 -0.1997 -0.0306 0.1472 14932TIP3 H115695 9.308 11.935 10.305 -0.3293 -1.3282 1.6185 14932TIP3 H215696 9.424 11.900 10.215 -1.7499 2.4128 -2.0196 14933TIP3 OH215697 11.299 4.049 11.911 -0.2506 0.3892 0.5028 14933TIP3 H115698 11.392 4.037 11.930 0.0709 -0.6195 -1.3899 14933TIP3 H215699 11.272 4.123 11.965 2.3853 2.6438 -1.0479 14934TIP3 OH215700 8.132 1.585 4.389 -0.4052 0.1465 -0.3150 14934TIP3 H115701 8.089 1.536 4.319 0.7228 -1.0972 -0.1749 14934TIP3 H215702 8.115 1.677 4.367 -2.5833 -0.2664 -0.5756 14935TIP3 OH215703 7.982 3.926 2.041 -0.0671 -0.0185 -0.3912 14935TIP3 H115704 8.054 3.989 2.048 0.3244 -0.5250 0.1140 14935TIP3 H215705 7.905 3.981 2.023 0.2551 0.6158 0.1205 14936TIP3 OH215706 3.835 2.999 2.106 0.2897 0.0171 -0.0080 14936TIP3 H115707 3.826 3.079 2.157 -1.0499 -0.6949 0.9180 14936TIP3 H215708 3.760 2.945 2.131 -0.3937 -0.4244 -2.6565 14937TIP3 OH215709 10.365 7.127 14.160 -0.1798 -0.1896 -0.1831 14937TIP3 H115710 10.441 7.136 14.103 -0.3559 -1.7147 -0.7043 14937TIP3 H215711 10.341 7.217 14.183 1.7356 0.3167 -0.0376 14938TIP3 OH215712 8.445 9.210 9.630 -0.6087 0.1505 -0.3067 14938TIP3 H115713 8.379 9.142 9.623 -2.5748 1.8559 0.8167 14938TIP3 H215714 8.470 9.229 9.539 0.6872 -2.6072 -0.6230 14939TIP3 OH215715 2.905 2.103 13.342 0.1306 -0.1110 -0.6390 14939TIP3 H115716 2.925 2.137 13.255 -0.7004 -1.2708 -1.3136 14939TIP3 H215717 2.970 2.144 13.400 -0.3309 1.9677 -1.4988 14940TIP3 OH215718 8.120 7.918 11.908 0.0308 0.2693 -0.5369 14940TIP3 H115719 8.078 7.911 11.822 0.7506 -3.0911 -0.7573 14940TIP3 H215720 8.213 7.899 11.891 0.8526 2.7346 0.6204 14941TIP3 OH215721 8.132 1.211 9.108 -0.1644 0.0979 0.2166 14941TIP3 H115722 8.133 1.116 9.101 -0.8102 -0.2907 3.5506 14941TIP3 H215723 8.042 1.237 9.088 0.0063 0.0282 -0.6654 14942TIP3 OH215724 3.068 9.471 12.367 0.5271 0.3419 0.5683 14942TIP3 H115725 3.007 9.514 12.427 0.0284 -1.3226 1.3316 14942TIP3 H215726 3.030 9.384 12.353 1.2253 0.2933 -1.2939 14943TIP3 OH215727 0.683 6.536 10.934 -0.0337 -0.6030 0.0124 14943TIP3 H115728 0.701 6.442 10.930 -3.4688 -1.3899 -0.6022 14943TIP3 H215729 0.702 6.560 11.025 1.7040 -1.6763 -0.0300 14944TIP3 OH215730 1.440 10.221 3.002 -0.2189 -0.5091 -0.0605 14944TIP3 H115731 1.434 10.311 3.034 -0.4931 -0.7643 0.6274 14944TIP3 H215732 1.352 10.186 3.011 0.2300 -1.3786 1.3486 14945TIP3 OH215733 2.824 0.794 15.165 -0.5624 0.0656 0.2726 14945TIP3 H115734 2.854 0.708 15.194 0.9192 0.2249 -0.6793 14945TIP3 H215735 2.797 0.780 15.074 -1.8500 0.2935 0.6002 14946TIP3 OH215736 6.590 3.302 1.135 -0.0137 -0.1086 -0.0850 14946TIP3 H115737 6.536 3.231 1.101 0.4656 0.1859 -1.5051 14946TIP3 H215738 6.621 3.349 1.057 -0.3084 1.6591 0.7954 14947TIP3 OH215739 1.173 4.762 3.266 0.0628 -0.3406 -0.6744 14947TIP3 H115740 1.247 4.821 3.253 -1.3165 1.2217 -1.9063 14947TIP3 H215741 1.203 4.698 3.330 2.1169 0.8444 -0.3997 14948TIP3 OH215742 0.047 2.164 1.110 0.2079 -0.1252 -0.0415 14948TIP3 H115743 0.037 2.073 1.140 -2.1623 0.0488 -0.1199 14948TIP3 H215744 0.134 2.167 1.072 -0.1001 -2.7297 -1.1929 14949TIP3 OH215745 1.368 7.111 5.087 -0.2434 -0.0428 0.6594 14949TIP3 H115746 1.393 7.185 5.032 0.7230 -1.5737 -1.1216 14949TIP3 H215747 1.443 7.098 5.145 -0.6849 0.7488 1.4150 14950TIP3 OH215748 2.077 11.239 2.118 -0.3748 0.6362 -0.4044 14950TIP3 H115749 2.013 11.169 2.113 0.4778 -0.1443 -0.7414 14950TIP3 H215750 2.028 11.319 2.101 -1.7072 0.3413 1.6963 14951TIP3 OH215751 10.300 4.917 14.208 0.5603 -0.0157 -0.7473 14951TIP3 H115752 10.272 4.879 14.125 -0.6151 1.2441 -0.9669 14951TIP3 H215753 10.279 5.010 14.200 -1.1716 -0.1116 1.5682 14952TIP3 OH215754 0.002 11.497 13.698 -0.2352 0.0900 0.4358 14952TIP3 H115755 0.059 11.569 13.725 1.4411 -0.8851 -0.3125 14952TIP3 H215756 0.051 11.418 13.721 -0.7502 -0.7771 -1.2928 14953TIP3 OH215757 0.106 2.000 5.159 -0.1228 -0.3758 -0.0636 14953TIP3 H115758 0.078 1.923 5.208 -1.1405 -0.9204 -1.4419 14953TIP3 H215759 0.190 1.974 5.120 -0.2153 -0.6114 -0.1077 14954TIP3 OH215760 7.287 0.486 11.870 0.0908 0.3786 -0.0402 14954TIP3 H115761 7.340 0.565 11.869 -0.7573 1.0497 -3.4523 14954TIP3 H215762 7.351 0.414 11.877 0.9501 1.2617 1.7373 14955TIP3 OH215763 10.383 5.132 2.317 0.4741 -0.6035 0.3859 14955TIP3 H115764 10.377 5.136 2.412 -1.8387 -0.1875 0.2842 14955TIP3 H215765 10.353 5.044 2.295 -2.3889 0.3809 -0.0563 14956TIP3 OH215766 7.651 0.268 15.089 0.0412 0.1565 0.0892 14956TIP3 H115767 7.728 0.218 15.062 1.0365 0.6293 1.9275 14956TIP3 H215768 7.601 0.207 15.144 1.6065 1.2277 2.9264 14957TIP3 OH215769 8.966 0.141 9.935 0.4896 -0.3350 -0.5724 14957TIP3 H115770 8.981 0.046 9.938 1.8024 -0.1305 0.3498 14957TIP3 H215771 9.040 0.178 9.983 -1.4154 1.0111 1.5274 14958TIP3 OH215772 3.204 10.666 2.851 -0.0689 -0.5185 0.5546 14958TIP3 H115773 3.122 10.715 2.850 0.4699 0.4348 -1.2189 14958TIP3 H215774 3.194 10.601 2.781 -1.1337 -3.7405 3.4409 14959TIP3 OH215775 2.646 3.466 12.385 -0.4980 -1.0082 -1.0649 14959TIP3 H115776 2.561 3.486 12.424 -0.6275 -1.0872 -1.3045 14959TIP3 H215777 2.699 3.544 12.402 -0.8857 -0.6065 -1.6787 14960TIP3 OH215778 1.687 7.767 0.378 0.2470 -0.4091 0.3896 14960TIP3 H115779 1.778 7.792 0.392 -0.2914 2.1734 -0.2689 14960TIP3 H215780 1.646 7.843 0.338 -1.6295 -2.3938 -1.8182 14961TIP3 OH215781 1.343 7.763 1.111 -0.6224 -0.1074 -0.5827 14961TIP3 H115782 1.261 7.802 1.141 -0.9279 -2.2627 1.7450 14961TIP3 H215783 1.383 7.831 1.057 -2.3996 2.2649 0.8468 14962TIP3 OH215784 8.604 7.601 7.894 -0.1196 -0.6081 -0.5154 14962TIP3 H115785 8.511 7.621 7.898 -0.0596 0.0556 -1.8806 14962TIP3 H215786 8.634 7.642 7.812 1.8950 1.3756 1.1012 14963TIP3 OH215787 0.010 9.665 13.571 -0.8224 0.3263 -0.1224 14963TIP3 H115788 12.042 9.693 13.572 -0.4907 1.4272 1.2688 14963TIP3 H215789 0.057 9.739 13.532 -0.3342 0.3870 0.5797 14964TIP3 OH215790 1.887 10.609 11.659 -0.3348 -0.5480 -0.2610 14964TIP3 H115791 1.974 10.601 11.619 -0.1518 0.0347 0.0119 14964TIP3 H215792 1.843 10.526 11.638 0.0346 -0.5666 -0.9968 14965TIP3 OH215793 11.836 11.756 13.888 0.2563 -0.5125 -0.2313 14965TIP3 H115794 11.879 11.676 13.918 0.7844 -0.1182 0.0778 14965TIP3 H215795 11.858 11.761 13.795 1.4098 0.0099 0.0573 14966TIP3 OH215796 3.296 6.278 0.092 0.1927 0.0593 -0.3272 14966TIP3 H115797 3.385 6.310 0.081 -0.2399 1.0015 -1.3798 14966TIP3 H215798 3.244 6.330 0.030 -0.8880 -1.3330 -0.6426 14967TIP3 OH215799 0.272 6.973 11.116 0.5094 -0.4203 0.0157 14967TIP3 H115800 0.286 6.958 11.022 0.9649 0.7914 -0.1303 14967TIP3 H215801 0.360 6.985 11.151 0.3124 -0.4681 0.5309 14968TIP3 OH215802 0.088 8.479 11.876 -0.7639 -0.1889 -0.3951 14968TIP3 H115803 0.102 8.539 11.803 1.0570 -0.9188 -0.6990 14968TIP3 H215804 0.052 8.533 11.946 1.4064 1.4340 -0.4389 14969TIP3 OH215805 11.211 10.174 10.983 -0.7635 0.0786 -0.4717 14969TIP3 H115806 11.234 10.266 10.966 0.6039 -0.3652 -1.2033 14969TIP3 H215807 11.214 10.166 11.079 -0.4419 0.6946 -0.4221 14970TIP3 OH215808 2.895 7.114 0.770 0.7849 0.3861 -0.7380 14970TIP3 H115809 2.880 7.047 0.704 0.5373 -0.6661 0.3482 14970TIP3 H215810 2.810 7.155 0.782 0.6572 0.0748 -0.5546 14971TIP3 OH215811 0.298 0.050 3.350 0.4414 0.0542 -0.8395 14971TIP3 H115812 0.347 0.051 3.433 -0.1355 -0.7842 -0.4802 14971TIP3 H215813 0.294 0.142 3.324 1.8760 0.1932 -0.6862 14972TIP3 OH215814 4.928 7.764 11.109 0.3678 0.3949 0.4260 14972TIP3 H115815 4.914 7.670 11.102 -1.2251 0.5211 1.6024 14972TIP3 H215816 5.024 7.774 11.105 0.5220 -1.1672 -0.6110 14973TIP3 OH215817 4.740 2.216 12.258 -0.3930 0.7604 -0.1196 14973TIP3 H115818 4.706 2.130 12.232 -0.4016 0.3970 1.0135 14973TIP3 H215819 4.769 2.203 12.348 -1.0855 2.1390 0.3220 14974TIP3 OH215820 11.568 5.096 2.320 -0.5522 0.1126 -0.0621 14974TIP3 H115821 11.564 5.143 2.403 0.8590 0.0102 0.0951 14974TIP3 H215822 11.596 5.162 2.257 -0.9773 0.0377 -0.3322 14975TIP3 OH215823 6.240 8.008 11.525 0.2103 -0.1442 -0.0077 14975TIP3 H115824 6.247 8.069 11.451 1.1659 -0.5625 -0.2814 14975TIP3 H215825 6.294 8.047 11.593 -1.9463 1.0746 1.1071 14976TIP3 OH215826 4.474 9.346 0.882 -0.3261 0.2696 0.2000 14976TIP3 H115827 4.518 9.294 0.814 0.3659 -3.1316 2.9560 14976TIP3 H215828 4.387 9.305 0.890 -1.3936 2.3168 -0.3122 14977TIP3 OH215829 9.752 4.014 13.565 -0.0496 0.2418 -0.7691 14977TIP3 H115830 9.657 4.007 13.555 0.1137 -2.0636 -1.2830 14977TIP3 H215831 9.782 3.923 13.572 2.1866 0.8815 -1.2943 14978TIP3 OH215832 2.897 1.981 0.316 0.4023 -0.2645 -0.0970 14978TIP3 H115833 2.835 1.955 0.248 0.3454 -0.7855 0.1426 14978TIP3 H215834 2.905 1.903 0.371 1.8714 -0.4592 -0.5652 14979TIP3 OH215835 4.274 2.413 12.012 0.1041 -0.5790 -0.6375 14979TIP3 H115836 4.257 2.330 12.056 -0.6959 0.8338 1.9171 14979TIP3 H215837 4.188 2.450 11.995 0.4598 -0.0102 -1.2628 14980TIP3 OH215838 10.841 10.054 3.322 -1.0128 -0.7907 -0.2116 14980TIP3 H115839 10.778 9.983 3.315 -0.6688 -1.1649 0.4079 14980TIP3 H215840 10.830 10.104 3.241 -1.0365 -1.7310 -0.8001 14981TIP3 OH215841 1.291 2.386 1.798 -0.1658 -0.4389 -0.3649 14981TIP3 H115842 1.373 2.423 1.766 -0.0831 -1.9127 -1.9798 14981TIP3 H215843 1.315 2.298 1.829 -1.4625 -1.9757 -3.3193 14982TIP3 OH215844 5.666 0.940 2.983 -0.0889 0.2151 -0.5336 14982TIP3 H115845 5.668 0.905 2.894 0.8156 -0.3790 -0.2866 14982TIP3 H215846 5.709 0.873 3.037 -1.3984 0.1526 0.4978 14983TIP3 OH215847 10.504 0.518 5.164 -0.4723 0.4932 0.4547 14983TIP3 H115848 10.449 0.560 5.230 -0.2757 -0.2394 1.1010 14983TIP3 H215849 10.571 0.472 5.214 -0.2466 0.0293 -0.2561 14984TIP3 OH215850 5.453 10.412 14.007 -0.1599 0.2892 0.3677 14984TIP3 H115851 5.425 10.459 14.085 1.0679 -1.9721 2.3081 14984TIP3 H215852 5.479 10.326 14.039 0.1621 -0.8416 -2.6062 14985TIP3 OH215853 1.784 0.595 2.012 0.8892 0.3844 -0.4484 14985TIP3 H115854 1.867 0.577 2.056 0.8639 1.3570 0.0244 14985TIP3 H215855 1.718 0.589 2.081 0.9051 2.4022 -0.2044 14986TIP3 OH215856 9.525 7.436 3.070 -0.2256 -0.5820 -0.2703 14986TIP3 H115857 9.477 7.397 3.143 -1.0483 -0.6507 -0.8279 14986TIP3 H215858 9.466 7.503 3.036 0.5571 0.1316 -0.2579 14987TIP3 OH215859 4.189 3.415 0.095 0.1307 -0.5696 -0.3585 14987TIP3 H115860 4.213 3.424 0.187 -2.8764 0.0378 0.4631 14987TIP3 H215861 4.239 3.483 0.050 -0.8456 1.3949 1.3997 14988TIP3 OH215862 1.471 11.859 15.157 0.3071 0.2514 -0.3905 14988TIP3 H115863 1.513 11.944 15.172 2.5546 -0.8446 0.0151 14988TIP3 H215864 1.532 11.812 15.101 1.3186 -2.5728 2.7356 14989TIP3 OH215865 6.917 10.880 10.282 -0.2435 0.6133 0.6104 14989TIP3 H115866 6.935 10.786 10.282 -0.0272 0.6438 1.5913 14989TIP3 H215867 6.860 10.893 10.357 0.6821 1.4292 1.1990 14990TIP3 OH215868 0.594 11.911 2.796 0.4981 -0.0334 0.3347 14990TIP3 H115869 0.588 11.977 2.865 -1.1828 0.3838 -0.1672 14990TIP3 H215870 0.565 11.830 2.837 -0.0197 0.1109 0.2600 14991TIP3 OH215871 0.407 0.271 4.651 -0.5664 -0.1968 -0.7823 14991TIP3 H115872 0.467 0.307 4.716 -0.1209 -1.8846 -0.2237 14991TIP3 H215873 0.458 0.266 4.570 -0.1590 -0.9764 -0.4812 14992TIP3 OH215874 1.871 9.839 14.205 0.2613 0.1142 0.0927 14992TIP3 H115875 1.908 9.856 14.291 1.4975 -1.4044 -0.0976 14992TIP3 H215876 1.788 9.793 14.223 0.7136 -0.5654 0.4815 14993TIP3 OH215877 7.686 5.714 12.553 -0.4152 -0.0194 0.2180 14993TIP3 H115878 7.678 5.639 12.613 -0.3800 -0.0431 0.1928 14993TIP3 H215879 7.746 5.773 12.598 1.5241 -1.0783 -0.8344 14994TIP3 OH215880 6.912 8.140 14.771 0.3351 0.7934 -0.3907 14994TIP3 H115881 6.862 8.194 14.832 0.6114 0.0371 0.5221 14994TIP3 H215882 6.876 8.162 14.685 0.1085 2.0573 0.0050 14995TIP3 OH215883 11.757 4.926 5.098 0.3341 -0.7169 -0.7043 14995TIP3 H115884 11.686 4.987 5.119 -0.8889 -2.6655 1.2422 14995TIP3 H215885 11.788 4.895 5.183 0.6245 -3.0776 -1.6139 14996TIP3 OH215886 7.201 1.456 5.011 -0.7452 -0.1602 -0.2466 14996TIP3 H115887 7.280 1.506 5.032 -2.0243 2.0655 -0.3602 14996TIP3 H215888 7.233 1.369 4.988 1.5092 0.1123 1.4353 14997TIP3 OH215889 0.173 5.594 12.009 0.2515 0.0418 -0.6932 14997TIP3 H115890 0.247 5.596 12.070 0.1412 -1.4535 -0.4744 14997TIP3 H215891 0.154 5.501 11.996 -0.6597 0.3563 -1.8938 14998TIP3 OH215892 8.417 3.092 9.842 0.1887 0.2868 0.2948 14998TIP3 H115893 8.406 3.143 9.922 -0.7518 -1.6133 1.4697 14998TIP3 H215894 8.331 3.096 9.799 0.4545 0.6334 -0.2178 14999TIP3 OH215895 7.499 0.333 11.923 0.2488 0.3665 -0.5481 14999TIP3 H115896 7.559 0.269 11.886 1.0128 0.7612 -0.0076 14999TIP3 H215897 7.547 0.372 11.997 -2.6530 -3.6808 4.1703 15000TIP3 OH215898 1.677 8.055 4.779 -0.4988 0.6371 0.2281 15000TIP3 H115899 1.704 8.107 4.704 -1.7369 1.0744 0.0767 15000TIP3 H215900 1.721 8.097 4.854 0.2662 0.5497 -0.1602 15001TIP3 OH215901 2.944 8.520 10.120 0.1550 0.2061 0.2885 15001TIP3 H115902 3.012 8.479 10.066 0.5500 -0.5567 1.3309 15001TIP3 H215903 2.865 8.468 10.103 0.3261 -0.1546 0.5822 15002TIP3 OH215904 4.651 6.620 4.470 0.0143 0.4946 0.5861 15002TIP3 H115905 4.746 6.636 4.464 0.0222 -0.0085 -2.0378 15002TIP3 H215906 4.643 6.546 4.530 1.3605 0.0815 0.2980 15003TIP3 OH215907 3.724 1.252 13.307 0.3714 0.4075 0.6413 15003TIP3 H115908 3.707 1.225 13.397 2.0728 -0.5203 0.7348 15003TIP3 H215909 3.788 1.323 13.315 0.7513 0.1245 0.1644 15004TIP3 OH215910 11.288 7.917 2.925 0.0864 -0.7205 0.0132 15004TIP3 H115911 11.255 8.000 2.891 1.7839 -0.6365 -1.5733 15004TIP3 H215912 11.253 7.851 2.865 -2.6396 -1.4775 2.1916 15005TIP3 OH215913 4.667 2.972 12.109 -0.8135 0.3260 0.3049 15005TIP3 H115914 4.671 3.064 12.133 0.4471 0.7108 -1.1822 15005TIP3 H215915 4.576 2.958 12.082 -1.1033 1.0210 0.8843 15006TIP3 OH215916 10.728 3.673 14.971 0.0404 0.4276 0.3572 15006TIP3 H115917 10.715 3.629 15.055 -0.0674 1.2370 0.7804 15006TIP3 H215918 10.642 3.710 14.950 -0.1257 -0.4269 -0.5015 15007TIP3 OH215919 11.065 0.443 4.465 0.3156 -0.3289 0.3011 15007TIP3 H115920 11.095 0.407 4.548 0.9447 0.8897 0.6249 15007TIP3 H215921 10.969 0.443 4.472 0.3157 -1.4165 0.4899 15008TIP3 OH215922 3.907 8.825 5.644 -0.2385 -0.4422 0.1512 15008TIP3 H115923 3.976 8.799 5.705 -1.0716 0.6764 1.6476 15008TIP3 H215924 3.872 8.907 5.681 -1.0284 0.0801 -1.6424 15009TIP3 OH215925 10.580 3.662 12.961 -0.4622 0.5542 0.1121 15009TIP3 H115926 10.617 3.717 12.892 0.0843 -0.2372 -0.2496 15009TIP3 H215927 10.489 3.648 12.935 -0.5921 1.2348 0.1852 15010TIP3 OH215928 11.981 8.768 11.865 0.6513 -0.9217 0.3575 15010TIP3 H115929 12.020 8.706 11.926 -1.3952 -1.5933 1.0571 15010TIP3 H215930 11.925 8.715 11.809 1.2902 -0.0945 -1.1510 15011TIP3 OH215931 8.439 10.723 14.474 -0.2967 0.0615 -0.9213 15011TIP3 H115932 8.408 10.688 14.558 3.7231 -1.2949 0.2626 15011TIP3 H215933 8.443 10.818 14.488 0.3877 -0.1496 0.5400 15012TIP3 OH215934 3.001 1.545 14.389 0.1994 -0.3114 -0.3499 15012TIP3 H115935 3.049 1.465 14.410 0.8527 0.1718 0.0341 15012TIP3 H215936 3.044 1.613 14.441 0.4765 0.5259 -1.6423 15013TIP3 OH215937 3.339 7.375 12.411 -0.0223 0.0598 -0.1393 15013TIP3 H115938 3.267 7.352 12.352 0.8551 -3.4916 -0.0575 15013TIP3 H215939 3.412 7.394 12.352 -0.2704 0.8832 -0.1927 15014TIP3 OH215940 2.430 5.855 4.934 -0.4696 -0.3052 -0.6543 15014TIP3 H115941 2.434 5.839 5.028 -2.3383 -0.4398 -0.5577 15014TIP3 H215942 2.425 5.951 4.927 -0.0420 -0.2790 -0.6468 15015TIP3 OH215943 3.246 10.619 5.168 -0.3863 0.0952 -0.4149 15015TIP3 H115944 3.324 10.673 5.151 -0.2616 0.1468 0.2634 15015TIP3 H215945 3.248 10.552 5.100 0.0936 0.2760 -0.5867 15016TIP3 OH215946 11.911 9.480 12.607 0.5453 0.0503 -0.3414 15016TIP3 H115947 11.918 9.476 12.702 1.3261 0.0146 -0.3861 15016TIP3 H215948 11.928 9.390 12.578 0.2378 0.0457 -0.5092 15017TIP3 OH215949 10.953 9.087 2.460 0.0674 0.2584 0.1063 15017TIP3 H115950 10.862 9.109 2.437 -0.1244 -0.7313 -0.1425 15017TIP3 H215951 10.945 9.027 2.534 0.6183 1.9186 1.5736 15018TIP3 OH215952 8.650 8.713 3.671 0.0538 0.1727 -0.1436 15018TIP3 H115953 8.613 8.630 3.702 -1.5310 -0.1694 -2.6288 15018TIP3 H215954 8.579 8.776 3.681 -0.1937 0.2485 -2.0377 15019TIP3 OH215955 10.338 8.339 1.992 0.9191 0.8651 -0.3625 15019TIP3 H115956 10.353 8.245 2.008 1.6590 1.2186 1.1899 15019TIP3 H215957 10.243 8.348 1.987 0.8566 -0.0436 -1.0871 15020TIP3 OH215958 3.718 4.114 9.774 -0.0445 -0.3238 -0.0465 15020TIP3 H115959 3.754 4.069 9.850 1.1433 0.4568 -0.1268 15020TIP3 H215960 3.625 4.124 9.795 -0.3748 -2.8171 -0.0632 15021TIP3 OH215961 5.169 7.918 11.099 0.0319 0.0411 -0.3868 15021TIP3 H115962 5.214 7.845 11.056 -0.4220 -0.4308 -0.0734 15021TIP3 H215963 5.203 7.996 11.056 1.8815 -0.2298 0.4710 15022TIP3 OH215964 8.140 4.385 4.027 0.2382 -0.0063 0.0472 15022TIP3 H115965 8.218 4.426 4.066 0.3057 0.3377 -0.4501 15022TIP3 H215966 8.073 4.453 4.032 0.5425 0.4323 -1.4284 15023TIP3 OH215967 1.778 10.328 14.204 -0.7466 -0.4733 0.0099 15023TIP3 H115968 1.788 10.257 14.268 0.2067 0.5908 1.0883 15023TIP3 H215969 1.684 10.329 14.184 -1.3821 0.1967 2.6662 15024TIP3 OH215970 7.842 10.637 13.040 -0.0381 -0.5321 0.0657 15024TIP3 H115971 7.750 10.650 13.063 0.3327 0.5621 1.0472 15024TIP3 H215972 7.840 10.596 12.954 -1.4278 0.5857 -0.4792 15025TIP3 OH215973 0.917 7.719 5.674 -0.1282 -0.0107 0.0202 15025TIP3 H115974 0.961 7.762 5.600 2.8571 -0.3775 1.4213 15025TIP3 H215975 0.948 7.629 5.670 -2.0008 -0.6909 0.2600 15026TIP3 OH215976 0.846 11.712 5.318 -0.5301 -0.2270 0.0984 15026TIP3 H115977 0.758 11.749 5.323 0.0261 1.5380 -1.9108 15026TIP3 H215978 0.832 11.622 5.289 -1.6538 0.3244 -1.1686 15027TIP3 OH215979 10.233 10.814 10.951 0.3678 -0.4768 -0.9127 15027TIP3 H115980 10.306 10.763 10.915 0.5132 -0.9041 -0.0319 15027TIP3 H215981 10.274 10.877 11.011 -0.0025 -0.9553 -0.1409 15028TIP3 OH215982 8.978 11.993 14.935 -0.3796 0.5948 0.2406 15028TIP3 H115983 9.068 11.961 14.929 -1.0995 -1.4365 -0.3887 15028TIP3 H215984 8.972 12.030 15.023 1.4237 2.0247 -0.1732 15029TIP3 OH215985 3.600 4.136 11.525 -0.0402 -0.0426 0.5570 15029TIP3 H115986 3.658 4.089 11.585 0.5006 1.7995 1.5301 15029TIP3 H215987 3.578 4.217 11.570 -1.6849 0.2663 -0.6917 15030TIP3 OH215988 8.678 3.651 4.322 -0.3647 -0.6726 -0.8687 15030TIP3 H115989 8.686 3.724 4.260 1.9747 -1.1864 -1.2757 15030TIP3 H215990 8.701 3.574 4.271 -1.8764 -1.5993 -0.1986 15031TIP3 OH215991 2.358 1.105 11.061 0.0342 0.4103 0.0676 15031TIP3 H115992 2.314 1.093 11.145 0.3361 -0.4137 0.1199 15031TIP3 H215993 2.451 1.115 11.084 -0.0176 1.3965 -0.0905 15032TIP3 OH215994 0.860 2.815 11.324 -0.2023 0.7836 -0.0731 15032TIP3 H115995 0.903 2.786 11.243 -0.8258 -0.3601 -0.0242 15032TIP3 H215996 0.852 2.734 11.376 0.3699 1.5275 1.2301 15033TIP3 OH215997 7.815 2.904 4.610 -0.1932 -0.2120 0.5042 15033TIP3 H115998 7.858 2.819 4.620 -0.7347 -0.8428 -1.9170 15033TIP3 H215999 7.740 2.887 4.553 -0.2426 1.8911 -0.1555 15034TIP3 OH216000 8.270 1.121 11.816 0.1618 -0.1890 -0.1949 15034TIP3 H116001 8.231 1.035 11.805 0.2430 -0.4393 1.2423 15034TIP3 H216002 8.238 1.151 11.901 0.6428 0.9218 -0.3887 15035TIP3 OH216003 11.258 4.786 10.122 -0.3925 0.3582 0.3069 15035TIP3 H116004 11.233 4.800 10.031 0.2263 -0.3383 0.0230 15035TIP3 H216005 11.197 4.721 10.155 1.0061 -1.3898 -0.4036 15036TIP3 OH216006 1.059 2.699 13.201 -0.2171 0.2381 0.1573 15036TIP3 H116007 1.073 2.719 13.293 -0.7974 1.6792 -0.0361 15036TIP3 H216008 1.108 2.767 13.154 -0.0419 -0.3953 -0.5868 15037TIP3 OH216009 6.054 2.352 3.311 0.3566 0.4496 0.2545 15037TIP3 H116010 6.007 2.311 3.238 0.9000 0.0176 0.1397 15037TIP3 H216011 6.025 2.304 3.389 0.2954 0.4545 0.2345 15038TIP3 OH216012 11.301 3.508 2.967 0.1109 0.0621 -0.3104 15038TIP3 H116013 11.331 3.514 3.058 -1.6245 -1.9740 0.4825 15038TIP3 H216014 11.238 3.579 2.958 -1.2032 -0.9085 0.7728 15039TIP3 OH216015 0.289 0.303 3.489 -0.0044 -0.1181 -0.6388 15039TIP3 H116016 0.384 0.303 3.496 -0.0824 1.2006 1.0348 15039TIP3 H216017 0.268 0.388 3.448 -0.4601 -0.4882 -1.1870 15040TIP3 OH216018 11.090 7.183 11.069 -0.0819 -0.4164 0.0407 15040TIP3 H116019 11.001 7.186 11.036 -0.7634 2.0527 1.8264 15040TIP3 H216020 11.101 7.094 11.101 -1.1233 -1.3674 -2.0274 15041TIP3 OH216021 8.995 6.704 14.439 0.2048 0.9790 0.2645 15041TIP3 H116022 9.024 6.698 14.530 0.6978 2.6439 0.2469 15041TIP3 H216023 9.034 6.785 14.406 0.5343 0.1193 -1.6265 15042TIP3 OH216024 4.979 7.932 13.248 0.1619 -0.2094 -0.7047 15042TIP3 H116025 5.036 7.989 13.196 0.0750 -1.4539 -2.2169 15042TIP3 H216026 5.038 7.890 13.311 0.6925 -0.4202 -1.3303 15043TIP3 OH216027 6.205 3.760 4.108 0.2407 0.7002 -0.2697 15043TIP3 H116028 6.127 3.705 4.116 0.7168 0.1070 0.3939 15043TIP3 H216029 6.265 3.708 4.053 0.2231 1.1026 -0.6805 15044TIP3 OH216030 2.307 9.031 12.372 0.4204 0.5084 -0.1291 15044TIP3 H116031 2.350 8.988 12.446 0.1394 -1.0008 -0.8070 15044TIP3 H216032 2.283 9.118 12.406 3.7191 1.3724 0.3572 15045TIP3 OH216033 10.124 0.034 15.092 1.0062 0.0638 0.2459 15045TIP3 H116034 10.153 0.091 15.021 0.2575 -1.3217 -1.2358 15045TIP3 H216035 10.195 12.095 15.104 0.2118 -1.1110 -0.9056 15046TIP3 OH216036 6.292 9.186 10.416 -0.5063 0.0615 0.9254 15046TIP3 H116037 6.272 9.170 10.508 -0.5410 -0.1395 0.8813 15046TIP3 H216038 6.307 9.100 10.379 -1.6693 0.0396 0.4634 15047TIP3 OH216039 0.799 7.220 13.079 0.2097 -0.0051 -0.2807 15047TIP3 H116040 0.807 7.161 13.004 2.5310 -0.1389 -0.0086 15047TIP3 H216041 0.744 7.172 13.141 0.3502 -1.0013 -0.8951 15048TIP3 OH216042 4.737 4.298 0.626 -0.0979 0.1873 -0.1406 15048TIP3 H116043 4.817 4.298 0.573 0.2435 1.0139 0.3610 15048TIP3 H216044 4.682 4.366 0.588 -2.0388 -2.5017 -2.5863 15049TIP3 OH216045 11.100 10.251 2.895 -0.1998 0.0642 0.2718 15049TIP3 H116046 11.062 10.337 2.878 0.4270 -0.0705 -2.2366 15049TIP3 H216047 11.178 10.248 2.839 -0.1936 -2.1054 0.3167 15050TIP3 OH216048 5.931 3.952 10.268 0.4162 -0.1364 -0.3484 15050TIP3 H116049 6.004 3.998 10.229 -0.7813 0.3001 -2.1970 15050TIP3 H216050 5.919 3.874 10.213 -2.0512 1.0972 -1.7710 15051TIP3 OH216051 5.128 10.877 12.655 0.7421 0.1230 -0.0012 15051TIP3 H116052 5.130 10.783 12.671 0.7269 -0.1611 -1.5452 15051TIP3 H216053 5.212 10.896 12.613 0.2429 0.5776 -0.8202 15052TIP3 OH216054 7.134 7.173 14.212 -0.3510 -0.7693 -0.2046 15052TIP3 H116055 7.206 7.201 14.156 -1.2005 -0.2494 -1.0602 15052TIP3 H216056 7.176 7.139 14.291 0.7826 0.8347 -0.0860 15053TIP3 OH216057 10.850 8.125 12.992 0.1609 -0.0705 -0.3851 15053TIP3 H116058 10.786 8.076 13.044 -0.6839 -1.7223 -2.7849 15053TIP3 H216059 10.919 8.062 12.973 0.9793 0.8062 -0.4301 15054TIP3 OH216060 4.023 9.004 14.892 -0.5358 0.8504 0.5232 15054TIP3 H116061 4.017 9.044 14.978 0.4431 1.5089 0.2996 15054TIP3 H216062 4.114 8.975 14.885 -1.0326 -0.8179 0.4031 15055TIP3 OH216063 12.078 0.547 2.472 -0.3546 -0.5215 0.0271 15055TIP3 H116064 11.996 0.537 2.522 0.2307 0.8365 1.3312 15055TIP3 H216065 12.087 0.641 2.459 2.1424 -0.3745 1.9947 15056TIP3 OH216066 4.939 0.859 13.571 -0.0017 0.0369 0.0810 15056TIP3 H116067 5.019 0.911 13.580 1.3637 -1.7553 -0.9208 15056TIP3 H216068 4.871 0.923 13.552 1.3864 1.5541 -0.0309 15057TIP3 OH216069 0.592 4.965 12.478 -0.1553 0.4229 0.0634 15057TIP3 H116070 0.649 5.030 12.438 1.1930 -0.0290 1.1759 15057TIP3 H216071 0.576 4.900 12.409 -1.3155 1.7585 -0.9742 15058TIP3 OH216072 8.506 9.003 3.661 -0.4617 0.3613 -0.0143 15058TIP3 H116073 8.541 9.071 3.604 0.0126 0.5653 0.5113 15058TIP3 H216074 8.542 9.024 3.747 -1.5766 0.3625 0.4656 15059TIP3 OH216075 3.330 7.666 14.841 0.6076 -0.7398 0.3931 15059TIP3 H116076 3.242 7.649 14.808 0.3145 1.2097 0.0712 15059TIP3 H216077 3.331 7.628 14.929 -0.5254 -0.8282 0.3775 15060TIP3 OH216078 11.159 5.243 11.724 -0.4084 -0.2810 -0.5320 15060TIP3 H116079 11.250 5.238 11.694 -0.1534 -1.9585 0.4421 15060TIP3 H216080 11.133 5.152 11.737 -1.6071 0.2576 1.0576 15061TIP3 OH216081 3.758 11.953 1.841 0.4116 -0.1091 0.4470 15061TIP3 H116082 3.690 11.901 1.798 0.2338 -0.0846 0.6930 15061TIP3 H216083 3.731 12.044 1.827 -0.0307 -0.1146 1.2151 15062TIP3 OH216084 4.492 5.069 4.189 0.3884 -0.2488 0.4896 15062TIP3 H116085 4.556 5.022 4.137 1.4472 0.6372 0.9423 15062TIP3 H216086 4.471 5.147 4.137 1.4224 0.6215 1.3138 15063TIP3 OH216087 8.611 8.306 14.589 0.3167 -0.9344 0.1961 15063TIP3 H116088 8.536 8.269 14.543 -1.7498 1.9359 0.9858 15063TIP3 H216089 8.627 8.245 14.661 -3.6704 -0.0529 2.1324 15064TIP3 OH216090 3.065 5.996 9.533 -0.2182 -0.2180 -0.0783 15064TIP3 H116091 3.096 6.085 9.550 0.8829 -0.2378 -1.7977 15064TIP3 H216092 3.000 5.981 9.602 -0.0221 1.6875 0.6073 15065TIP3 OH216093 9.953 7.659 1.206 -0.6259 0.5533 0.0317 15065TIP3 H116094 9.908 7.733 1.165 0.6725 1.6550 0.5223 15065TIP3 H216095 9.916 7.654 1.294 -0.3238 0.9836 0.1859 15066TIP3 OH216096 6.951 10.756 2.458 0.0206 -0.5030 0.0175 15066TIP3 H116097 7.033 10.783 2.498 -0.9998 1.7851 0.7864 15066TIP3 H216098 6.954 10.792 2.369 -0.4569 0.3670 0.3337 15067TIP3 OH216099 7.831 4.644 10.693 -0.7886 -0.1434 0.4133 15067TIP3 H116100 7.897 4.611 10.631 -0.1611 -0.4396 1.2192 15067TIP3 H216101 7.761 4.579 10.689 -1.3573 0.5247 -0.9521 15068TIP3 OH216102 9.509 9.819 4.318 0.1827 -0.3283 -0.8086 15068TIP3 H116103 9.594 9.862 4.318 0.3458 -0.6427 -0.2716 15068TIP3 H216104 9.519 9.746 4.379 -0.3938 -0.5211 -0.9376 15069TIP3 OH216105 8.619 10.898 13.844 0.2465 -0.0594 -0.0683 15069TIP3 H116106 8.547 10.961 13.847 -0.3216 -0.7168 0.1587 15069TIP3 H216107 8.695 10.951 13.821 -0.3668 0.5889 -0.6506 15070TIP3 OH216108 6.999 10.685 15.146 0.2487 -0.3162 0.4730 15070TIP3 H116109 6.925 10.647 15.099 -0.0907 -0.6352 1.2364 15070TIP3 H216110 6.961 10.755 15.199 -0.0925 -2.4153 3.2030 15071TIP3 OH216111 5.598 4.414 14.979 0.3962 -0.6759 -0.0725 15071TIP3 H116112 5.648 4.477 14.926 -1.3250 -0.7442 -1.9093 15071TIP3 H216113 5.656 4.393 15.052 2.2080 0.7748 -0.9967 15072TIP3 OH216114 1.744 12.004 3.953 0.0091 0.0204 -0.7036 15072TIP3 H116115 1.724 12.091 3.917 1.4245 0.7665 0.2079 15072TIP3 H216116 1.763 12.021 4.046 -2.6272 -1.7036 0.2542 15073TIP3 OH216117 3.380 3.051 5.374 -0.1025 -0.0209 -0.6619 15073TIP3 H116118 3.461 3.039 5.324 -0.8662 -0.1145 -1.9124 15073TIP3 H216119 3.317 3.083 5.310 -1.1897 -0.4055 0.1883 15074TIP3 OH216120 7.565 11.191 0.085 0.6692 -0.1771 -0.4708 15074TIP3 H116121 7.525 11.114 0.126 5.3630 -2.0694 1.4266 15074TIP3 H216122 7.607 11.237 0.158 1.2720 1.9391 -2.0659 15075TIP3 OH216123 12.071 8.548 4.658 -0.4434 0.2001 0.2727 15075TIP3 H116124 0.036 8.581 4.678 -1.3351 0.7865 4.1134 15075TIP3 H216125 12.079 8.453 4.667 0.1659 0.0624 -1.4275 15076TIP3 OH216126 9.388 5.007 12.641 0.8096 0.1894 0.4259 15076TIP3 H116127 9.414 5.026 12.551 -2.1831 -0.3547 -0.6542 15076TIP3 H216128 9.423 4.920 12.658 1.6347 0.4100 -0.0674 15077TIP3 OH216129 2.359 2.747 0.178 -0.1220 0.5373 -0.4657 15077TIP3 H116130 2.331 2.686 0.245 -0.4522 0.5789 -0.5669 15077TIP3 H216131 2.432 2.703 0.134 0.8402 0.9780 0.6541 15078TIP3 OH216132 0.735 8.063 13.629 -0.0666 -0.0932 0.4236 15078TIP3 H116133 0.664 8.004 13.652 0.1171 -0.7588 -0.6459 15078TIP3 H216134 0.814 8.021 13.661 0.3851 -1.8063 -2.5298 15079TIP3 OH216135 9.853 9.709 12.087 -0.4217 -0.6410 -0.3435 15079TIP3 H116136 9.776 9.659 12.114 -0.6268 -0.6461 -0.9274 15079TIP3 H216137 9.927 9.659 12.121 -0.6784 -0.5775 0.3149 15080TIP3 OH216138 10.357 0.670 15.442 -0.5368 -0.1901 -0.8722 15080TIP3 H116139 10.300 0.623 15.382 0.1514 -0.7097 -1.1319 15080TIP3 H216140 10.427 0.706 15.387 -0.6087 0.4329 -0.5613 15081TIP3 OH216141 11.334 10.637 14.745 -0.2393 0.0181 0.4959 15081TIP3 H116142 11.406 10.680 14.698 -0.0894 1.0492 1.6013 15081TIP3 H216143 11.372 10.613 14.829 -1.0974 0.2639 0.9617 15082TIP3 OH216144 7.226 3.770 5.319 -0.8719 -0.1649 0.0452 15082TIP3 H116145 7.278 3.850 5.314 -1.0294 -0.0937 -0.6341 15082TIP3 H216146 7.254 3.728 5.400 1.4813 -0.9857 -1.1064 15083TIP3 OH216147 5.296 9.175 11.365 0.3580 -0.5223 0.3946 15083TIP3 H116148 5.273 9.268 11.368 0.8927 -0.3754 0.1513 15083TIP3 H216149 5.258 9.138 11.445 -1.8308 -0.5778 -0.5968 15084TIP3 OH216150 6.536 7.769 13.172 -0.1649 0.2755 0.2438 15084TIP3 H116151 6.583 7.834 13.223 0.5492 -0.3258 0.3664 15084TIP3 H216152 6.472 7.732 13.233 0.9743 -0.7488 0.8721 15085TIP3 OH216153 11.304 0.338 5.006 0.5459 0.3692 -0.4810 15085TIP3 H116154 11.345 0.331 5.092 -1.5798 -0.9465 0.5180 15085TIP3 H216155 11.235 0.404 5.019 -0.1540 -0.2487 -0.9946 15086TIP3 OH216156 2.108 3.875 5.502 -0.4441 0.2286 0.7309 15086TIP3 H116157 2.109 3.970 5.519 -2.3552 0.4586 -0.1635 15086TIP3 H216158 2.030 3.844 5.549 -0.7813 -0.6116 -0.3598 15087TIP3 OH216159 3.468 5.067 14.052 0.0828 0.3429 -0.8123 15087TIP3 H116160 3.403 5.030 13.992 -0.8007 -0.6893 0.6932 15087TIP3 H216161 3.527 4.994 14.070 -1.3068 -0.2865 1.7053 15088TIP3 OH216162 0.986 10.082 5.667 -0.3409 -0.4146 -0.4521 15088TIP3 H116163 1.075 10.107 5.692 -1.2696 1.5917 1.1063 15088TIP3 H216164 0.961 10.017 5.733 -1.5002 2.2568 1.9699 15089TIP3 OH216165 5.925 10.958 10.605 -0.2190 -0.2278 0.4565 15089TIP3 H116166 5.989 10.914 10.549 1.7220 0.2293 2.1923 15089TIP3 H216167 5.888 10.887 10.658 0.3974 -0.2451 0.8781 15090TIP3 OH216168 7.457 12.052 5.150 -0.0180 -0.0033 0.4941 15090TIP3 H116169 7.534 11.997 5.168 0.6134 0.6144 -0.2558 15090TIP3 H216170 7.385 12.008 5.196 0.3414 -1.7963 -0.5393 15091TIP3 OH216171 0.852 3.931 5.902 -0.1445 0.0997 0.2440 15091TIP3 H116172 0.930 3.878 5.919 -0.2479 -0.2878 -0.4431 15091TIP3 H216173 0.872 4.016 5.941 0.3713 -0.1829 0.6164 15092TIP3 OH216174 8.951 0.186 0.186 -0.3002 0.0683 0.6679 15092TIP3 H116175 8.857 0.174 0.175 -0.1225 -1.1640 0.3247 15092TIP3 H216176 8.981 0.222 0.103 -0.6126 1.5732 1.1703 15093TIP3 OH216177 0.906 2.034 12.704 0.3632 0.3895 0.3938 15093TIP3 H116178 0.983 1.983 12.730 1.3404 1.8404 0.4907 15093TIP3 H216179 0.879 2.079 12.784 -1.3257 -0.9579 0.6385 15094TIP3 OH216180 7.034 4.506 3.623 -0.1897 -0.2371 -0.3148 15094TIP3 H116181 6.942 4.520 3.602 0.1745 0.5652 -1.5073 15094TIP3 H216182 7.037 4.419 3.663 -1.6095 0.2402 0.8805 15095TIP3 OH216183 2.795 11.416 1.365 0.1856 0.2337 0.0830 15095TIP3 H116184 2.704 11.437 1.385 -0.2940 -1.5524 0.0019 15095TIP3 H216185 2.804 11.432 1.271 0.4699 2.0519 0.3967 15096TIP3 OH216186 7.973 5.009 15.234 0.2575 0.3435 -0.1787 15096TIP3 H116187 8.009 5.011 15.146 0.6852 0.4178 -0.0049 15096TIP3 H216188 7.894 4.956 15.227 0.7903 -0.4440 -0.4205 15097TIP3 OH216189 0.850 0.999 0.349 -0.5474 -0.1180 0.2220 15097TIP3 H116190 0.818 0.931 0.290 -0.6409 -1.0493 1.3247 15097TIP3 H216191 0.927 0.961 0.390 0.3789 1.0708 -0.3384 15098TIP3 OH216192 6.680 11.375 3.990 0.0154 0.0707 -0.1950 15098TIP3 H116193 6.595 11.416 4.008 0.5264 1.0128 0.1392 15098TIP3 H216194 6.720 11.362 4.076 -0.0934 -1.0679 -0.3002 15099TIP3 OH216195 1.564 1.972 14.766 -0.8665 0.0613 -0.2593 15099TIP3 H116196 1.536 2.062 14.753 0.2840 0.7026 1.4672 15099TIP3 H216197 1.510 1.940 14.838 0.7754 0.4028 1.1875 15100TIP3 OH216198 12.111 9.163 11.376 0.2382 0.0474 -0.6148 15100TIP3 H116199 12.122 9.117 11.293 0.3827 1.1221 -1.2053 15100TIP3 H216200 0.073 9.201 11.395 0.2570 -0.3419 0.1330 15101TIP3 OH216201 1.580 4.597 14.313 -0.3534 -0.0091 0.1234 15101TIP3 H116202 1.550 4.674 14.263 -1.5163 0.7290 1.8739 15101TIP3 H216203 1.548 4.612 14.402 -0.6910 -2.5876 0.5083 15102TIP3 OH216204 11.955 2.151 6.120 0.0908 0.3144 -0.0779 15102TIP3 H116205 12.045 2.157 6.090 -0.3003 3.5309 -1.0358 15102TIP3 H216206 11.905 2.203 6.056 -2.7511 -2.4728 -0.4262 15103TIP3 OH216207 3.940 3.446 11.845 0.4618 -0.3956 0.2296 15103TIP3 H116208 3.982 3.532 11.852 -0.6449 0.1211 0.7793 15103TIP3 H216209 4.006 3.384 11.877 1.3272 0.2133 -0.3228 15104TIP3 OH216210 6.623 6.376 11.684 -0.4534 -0.0127 0.0228 15104TIP3 H116211 6.565 6.332 11.747 -1.6673 -0.2281 -1.1999 15104TIP3 H216212 6.565 6.405 11.614 0.9657 -0.5051 -1.4170 15105TIP3 OH216213 6.401 10.192 10.066 0.1991 -0.3202 -0.0137 15105TIP3 H116214 6.451 10.135 10.124 1.8104 0.4591 -0.5462 15105TIP3 H216215 6.372 10.264 10.121 1.4534 0.2578 -0.0780 15106TIP3 OH216216 0.306 7.063 11.767 0.0935 0.2154 -0.2282 15106TIP3 H116217 0.308 7.158 11.781 -0.0789 0.0906 0.7119 15106TIP3 H216218 0.213 7.039 11.776 0.2041 -0.1108 0.0757 15107TIP3 OH216219 11.886 0.662 11.308 0.5407 -0.0726 -0.1272 15107TIP3 H116220 11.882 0.581 11.359 0.6765 0.0157 0.0240 15107TIP3 H216221 11.906 0.633 11.219 0.6571 -0.2004 -0.0596 15108TIP3 OH216222 8.101 10.251 12.493 0.0735 -0.0264 0.3956 15108TIP3 H116223 8.144 10.243 12.407 1.8524 0.1391 1.2317 15108TIP3 H216224 8.021 10.300 12.474 0.9405 0.9321 -1.0347 15109TIP3 OH216225 6.899 8.131 11.655 0.1485 -0.0765 -0.5106 15109TIP3 H116226 6.901 8.163 11.564 -0.1216 0.5447 -0.3097 15109TIP3 H216227 6.822 8.074 11.658 0.1789 -0.1278 -0.6822 15110TIP3 OH216228 3.298 9.821 3.570 0.1431 -0.6082 -0.0543 15110TIP3 H116229 3.342 9.736 3.566 -0.6690 -0.9843 -1.7712 15110TIP3 H216230 3.299 9.853 3.481 -1.4362 0.2009 0.1868 15111TIP3 OH216231 10.634 9.930 3.177 0.2554 -0.2873 -0.7343 15111TIP3 H116232 10.604 9.842 3.201 1.3947 0.0087 2.0272 15111TIP3 H216233 10.581 9.989 3.230 2.4574 0.4366 0.7952 15112TIP3 OH216234 7.380 11.484 11.464 -0.0369 -0.5574 0.0537 15112TIP3 H116235 7.322 11.408 11.463 -2.4628 1.1632 -1.2884 15112TIP3 H216236 7.361 11.526 11.548 -0.0904 -0.4576 -0.0088 15113TIP3 OH216237 9.772 9.849 11.061 0.0981 0.0347 0.4850 15113TIP3 H116238 9.717 9.903 11.003 -0.6976 -1.3491 -0.0935 15113TIP3 H216239 9.749 9.879 11.149 -1.6398 -0.5027 0.2596 15114TIP3 OH216240 8.777 1.153 2.028 0.0042 -0.3937 0.0400 15114TIP3 H116241 8.790 1.070 1.982 -0.5696 -0.4496 -0.0266 15114TIP3 H216242 8.683 1.156 2.047 0.0478 0.1592 0.1951 15115TIP3 OH216243 10.126 4.847 13.078 -0.2802 0.1534 -0.4549 15115TIP3 H116244 10.074 4.892 13.144 -0.5247 -0.5821 -0.1305 15115TIP3 H216245 10.096 4.756 13.083 1.1238 -0.3087 -0.1817 15116TIP3 OH216246 0.299 2.306 10.158 -0.7764 -0.0396 0.3922 15116TIP3 H116247 0.362 2.244 10.122 -0.7625 -0.5898 1.3386 15116TIP3 H216248 0.220 2.292 10.106 -0.5895 -0.4334 0.2108 15117TIP3 OH216249 3.291 10.327 5.495 -0.4303 -0.0006 0.0333 15117TIP3 H116250 3.306 10.414 5.532 -1.5139 0.4598 -0.5630 15117TIP3 H216251 3.260 10.275 5.569 -2.0794 0.7707 -0.0702 15118TIP3 OH216252 4.608 5.002 13.101 0.1637 -0.2244 -0.3341 15118TIP3 H116253 4.528 4.957 13.074 -0.4221 0.1316 0.7246 15118TIP3 H216254 4.610 5.081 13.046 -0.5793 0.0894 0.0586 15119TIP3 OH216255 9.422 2.878 14.777 0.0136 -0.0082 0.1519 15119TIP3 H116256 9.365 2.926 14.717 -0.0027 -1.8056 -1.3649 15119TIP3 H216257 9.511 2.895 14.745 0.2670 1.4544 1.5107 15120TIP3 OH216258 3.344 0.639 9.813 0.0601 0.0461 0.2140 15120TIP3 H116259 3.379 0.696 9.881 -1.6756 -0.0878 1.2927 15120TIP3 H216260 3.357 0.550 9.846 0.5538 -0.0849 -0.3252 15121TIP3 OH216261 4.847 1.401 11.542 -0.1010 0.0634 0.1125 15121TIP3 H116262 4.937 1.434 11.538 0.4720 -1.0058 2.4030 15121TIP3 H216263 4.796 1.474 11.577 -0.1037 0.5733 -0.9119 15122TIP3 OH216264 7.378 9.908 4.643 0.1461 0.4862 -0.1501 15122TIP3 H116265 7.344 9.846 4.578 -0.2480 -0.2253 0.7266 15122TIP3 H216266 7.334 9.991 4.621 -1.7493 -0.2762 0.5926 15123TIP3 OH216267 4.191 1.163 12.991 0.4703 0.0986 -0.5449 15123TIP3 H116268 4.246 1.241 12.993 1.9545 -0.8998 -0.3870 15123TIP3 H216269 4.234 1.105 12.927 -0.5674 -0.6032 -0.6304 15124TIP3 OH216270 1.877 2.539 2.870 -0.5889 -1.3561 -0.1939 15124TIP3 H116271 1.887 2.628 2.903 -0.1986 -1.5975 0.3596 15124TIP3 H216272 1.783 2.528 2.857 -0.8595 -1.5605 1.7229 15125TIP3 OH216273 9.475 1.715 13.382 0.5662 0.4390 -0.1809 15125TIP3 H116274 9.464 1.715 13.287 1.9884 2.6991 -0.3976 15125TIP3 H216275 9.513 1.800 13.403 -1.0532 0.6183 2.6040 15126TIP3 OH216276 11.094 6.488 14.966 -0.7165 0.2746 -0.0849 15126TIP3 H116277 11.143 6.445 14.896 -0.1178 0.4154 0.2384 15126TIP3 H216278 11.009 6.445 14.967 0.2461 -1.7178 1.0017 15127TIP3 OH216279 1.223 1.830 3.528 -0.1582 0.1150 0.3731 15127TIP3 H116280 1.280 1.843 3.603 1.9795 1.0782 -1.3100 15127TIP3 H216281 1.242 1.904 3.470 -0.3497 -1.5386 -1.9228 15128TIP3 OH216282 9.903 6.513 12.153 0.4785 0.2229 -0.0026 15128TIP3 H116283 9.939 6.450 12.215 -1.1583 -1.3912 -0.6265 15128TIP3 H216284 9.863 6.581 12.208 -0.2427 -0.7640 0.7264 15129TIP3 OH216285 12.046 11.156 13.229 0.3959 0.1367 0.2463 15129TIP3 H116286 12.044 11.194 13.317 -1.8371 -0.2363 0.4331 15129TIP3 H216287 12.040 11.231 13.170 4.0819 0.5718 0.2303 15130TIP3 OH216288 6.432 10.472 13.281 0.0773 0.3286 0.7327 15130TIP3 H116289 6.411 10.383 13.251 -3.7551 1.6161 -1.1540 15130TIP3 H216290 6.414 10.470 13.375 0.2697 -0.9254 0.7638 15131TIP3 OH216291 3.631 8.956 0.676 0.1188 0.5189 -0.0869 15131TIP3 H116292 3.698 8.917 0.732 1.0139 -1.3905 -2.3383 15131TIP3 H216293 3.582 9.014 0.735 0.9259 -1.3794 2.6812 15132TIP3 OH216294 6.688 11.470 3.540 0.1168 -0.0205 -0.4235 15132TIP3 H116295 6.694 11.403 3.607 -0.2695 0.6884 0.3446 15132TIP3 H216296 6.603 11.511 3.554 -0.1006 -0.0421 -1.5391 15133TIP3 OH216297 2.368 5.865 0.912 0.4591 0.0315 -0.2759 15133TIP3 H116298 2.454 5.906 0.915 0.1049 0.7363 1.7660 15133TIP3 H216299 2.358 5.823 0.997 -0.7618 -1.0441 -0.9106 15134TIP3 OH216300 0.274 2.623 15.402 -0.8619 0.1195 0.0853 15134TIP3 H116301 0.273 2.531 15.373 -1.3388 0.1693 -0.0610 15134TIP3 H216302 0.294 2.618 0.034 1.9855 0.0091 -0.4337 15135TIP3 OH216303 8.229 1.740 1.498 0.4231 0.4821 0.2220 15135TIP3 H116304 8.191 1.817 1.455 3.0955 1.5079 -0.4888 15135TIP3 H216305 8.309 1.772 1.539 -0.6376 -1.0215 3.8563 15136TIP3 OH216306 5.208 6.524 12.990 -0.0670 0.2187 0.1361 15136TIP3 H116307 5.143 6.470 12.944 -0.1256 0.6092 -0.2483 15136TIP3 H216308 5.204 6.494 13.081 -2.6400 1.9217 0.7065 15137TIP3 OH216309 1.853 4.594 10.539 0.1158 -0.0738 -0.5583 15137TIP3 H116310 1.864 4.506 10.503 -2.2782 -0.9141 0.5518 15137TIP3 H216311 1.774 4.627 10.497 0.6319 1.3103 -0.4763 15138TIP3 OH216312 6.843 2.886 2.244 -0.3712 -0.1198 0.2326 15138TIP3 H116313 6.835 2.979 2.264 0.2821 0.2964 -1.3153 15138TIP3 H216314 6.765 2.865 2.193 -0.6772 -0.5119 0.8462 15139TIP3 OH216315 2.072 9.530 3.209 -0.2346 0.2780 -0.1923 15139TIP3 H116316 2.061 9.436 3.225 1.5362 -0.4824 -2.6789 15139TIP3 H216317 1.991 9.557 3.166 -0.2210 -0.4596 -0.6996 15140TIP3 OH216318 0.262 7.775 1.398 0.2867 0.1305 0.1123 15140TIP3 H116319 0.172 7.773 1.365 0.1895 -0.1749 0.3864 15140TIP3 H216320 0.255 7.739 1.486 0.5234 1.0826 0.5209 15141TIP3 OH216321 9.647 3.095 11.599 0.0593 -0.2100 0.0750 15141TIP3 H116322 9.637 3.162 11.666 -1.1240 0.6007 -0.8758 15141TIP3 H216323 9.672 3.016 11.647 1.0039 0.7741 1.2598 15142TIP3 OH216324 7.369 5.367 3.145 -0.0369 0.5178 -0.2319 15142TIP3 H116325 7.298 5.428 3.125 0.8877 1.6639 -0.1591 15142TIP3 H216326 7.397 5.390 3.233 -0.9465 -1.3346 0.5806 15143TIP3 OH216327 8.438 9.697 2.907 -0.0883 -0.2238 0.1257 15143TIP3 H116328 8.522 9.651 2.913 -0.3681 -1.1045 -1.8427 15143TIP3 H216329 8.456 9.771 2.848 -0.2535 0.7580 1.2703 15144TIP3 OH216330 4.272 1.998 5.352 -0.0982 -0.4472 -0.3130 15144TIP3 H116331 4.219 2.032 5.424 0.0278 0.0512 -0.4523 15144TIP3 H216332 4.339 2.064 5.338 0.8526 -1.2905 0.1609 15145TIP3 OH216333 8.590 4.451 2.472 -0.3270 -0.2302 0.1686 15145TIP3 H116334 8.658 4.496 2.423 -0.8703 1.5225 0.9462 15145TIP3 H216335 8.564 4.378 2.415 1.8743 -0.7261 -0.3134 15146TIP3 OH216336 6.743 12.055 12.382 0.7768 -0.6108 -0.1665 15146TIP3 H116337 6.831 12.057 12.343 1.5902 -0.0606 1.5958 15146TIP3 H216338 6.737 11.968 12.421 -0.2151 -1.3324 -1.8244 15147TIP3 OH216339 0.067 10.283 14.263 0.0524 0.0250 -0.8116 15147TIP3 H116340 12.104 10.325 14.259 0.8220 1.6121 -1.9754 15147TIP3 H216341 0.091 10.286 14.355 0.1079 2.2988 -0.8500 15148TIP3 OH216342 1.610 7.136 2.689 -0.0333 0.1815 -0.0731 15148TIP3 H116343 1.624 7.165 2.779 -2.1683 -2.6714 1.3354 15148TIP3 H216344 1.522 7.168 2.667 -0.4060 -0.9248 -0.2888 15149TIP3 OH216345 2.137 4.950 15.383 -0.6244 -0.0996 -0.3519 15149TIP3 H116346 2.226 4.957 15.419 -1.1827 2.8495 0.7629 15149TIP3 H216347 2.150 4.936 15.289 1.0386 0.0947 -0.1793 15150TIP3 OH216348 6.911 9.585 2.986 -0.3539 0.2374 0.1342 15150TIP3 H116349 6.979 9.559 3.049 0.4948 1.5679 -0.1972 15150TIP3 H216350 6.928 9.531 2.909 1.2874 1.5758 -0.4943 15151TIP3 OH216351 0.903 4.572 4.110 0.5572 0.8667 0.2977 15151TIP3 H116352 0.884 4.479 4.106 0.3188 0.8675 1.2208 15151TIP3 H216353 0.934 4.594 4.022 2.0559 -0.3891 0.4741 15152TIP3 OH216354 6.384 1.733 9.882 -0.1963 -0.5789 0.3568 15152TIP3 H116355 6.305 1.678 9.882 -1.1049 0.6236 -1.6305 15152TIP3 H216356 6.456 1.671 9.873 -0.9508 -1.6473 1.2934 15153TIP3 OH216357 0.339 4.246 11.432 0.1480 0.2090 -0.8471 15153TIP3 H116358 0.367 4.315 11.371 -2.0508 1.3964 -0.6031 15153TIP3 H216359 0.348 4.285 11.519 -2.1541 0.7084 -0.7530 15154TIP3 OH216360 4.956 2.650 1.050 -0.3797 0.4042 -0.4109 15154TIP3 H116361 4.935 2.742 1.063 2.3578 1.1151 -0.4724 15154TIP3 H216362 5.049 2.649 1.028 0.0131 -2.4734 0.8786 15155TIP3 OH216363 10.201 9.247 0.213 -0.2764 0.3782 0.2630 15155TIP3 H116364 10.286 9.292 0.211 0.8427 -1.6314 -0.1793 15155TIP3 H216365 10.146 9.302 0.268 -0.0122 3.8927 -2.6043 15156TIP3 OH216366 9.809 11.338 12.468 -0.3043 -0.0237 -0.0883 15156TIP3 H116367 9.843 11.354 12.380 -2.4767 0.1589 -0.9662 15156TIP3 H216368 9.781 11.246 12.467 0.6808 -0.3489 0.8014 15157TIP3 OH216369 2.980 6.324 11.181 -0.6029 0.1621 -0.1954 15157TIP3 H116370 2.996 6.409 11.222 0.5649 -0.0266 -0.2170 15157TIP3 H216371 3.068 6.288 11.167 -0.9080 0.4094 -3.3024 15158TIP3 OH216372 4.480 5.911 0.424 -0.3831 0.0233 -0.2301 15158TIP3 H116373 4.552 5.854 0.399 -0.1812 -0.5021 1.4229 15158TIP3 H216374 4.505 5.997 0.390 0.8682 -0.2193 0.0108 15159TIP3 OH216375 3.981 0.407 14.976 0.0226 0.4715 0.5920 15159TIP3 H116376 4.008 0.428 14.887 0.5588 -0.6492 0.4721 15159TIP3 H216377 3.888 0.387 14.969 0.2401 -0.4523 0.1088 15160TIP3 OH216378 8.766 4.649 11.364 0.7931 -0.0302 -0.5527 15160TIP3 H116379 8.676 4.665 11.335 0.3305 0.8369 1.2223 15160TIP3 H216380 8.816 4.721 11.326 0.5122 0.1410 -0.6029 15161TIP3 OH216381 11.904 4.562 10.959 -0.3993 -0.0065 -0.6069 15161TIP3 H116382 11.912 4.494 11.026 0.5588 -0.0163 -0.7176 15161TIP3 H216383 11.818 4.547 10.920 -0.8379 -0.2005 0.3933 15162TIP3 OH216384 5.012 3.834 10.814 -0.3350 -0.5630 -0.2520 15162TIP3 H116385 5.055 3.750 10.823 -1.1303 -1.0446 -0.8335 15162TIP3 H216386 4.925 3.821 10.852 0.5871 0.9124 2.6978 15163TIP3 OH216387 1.083 1.048 10.954 -0.3035 -0.4649 0.6983 15163TIP3 H116388 1.016 1.085 11.011 1.4201 0.3848 2.2692 15163TIP3 H216389 1.083 1.104 10.876 0.6654 1.5108 2.0376 15164TIP3 OH216390 0.263 6.654 14.536 -0.0802 0.1115 -0.0447 15164TIP3 H116391 0.279 6.749 14.540 -0.2618 0.2574 -1.9455 15164TIP3 H216392 0.200 6.643 14.465 -0.2476 -1.4357 0.3063 15165TIP3 OH216393 12.062 8.925 5.256 0.1978 -0.7379 0.0511 15165TIP3 H116394 12.072 8.831 5.272 -0.1970 -0.8831 -0.5474 15165TIP3 H216395 12.002 8.931 5.183 1.5795 -0.0735 -1.0767 15166TIP3 OH216396 5.391 8.498 11.917 -0.0060 -0.2357 -0.1913 15166TIP3 H116397 5.422 8.428 11.860 -2.0636 -0.7961 -0.7205 15166TIP3 H216398 5.371 8.571 11.858 1.3642 0.5468 0.2699 15167TIP3 OH216399 11.858 11.240 13.002 0.4851 0.0923 0.7626 15167TIP3 H116400 11.859 11.154 12.961 0.0073 -0.3977 1.7519 15167TIP3 H216401 11.944 11.278 12.981 0.8404 -0.7703 0.6292 15168TIP3 OH216402 9.192 2.550 10.911 -0.3408 -0.4793 0.8808 15168TIP3 H116403 9.138 2.581 10.983 -0.4319 0.8680 0.2691 15168TIP3 H216404 9.280 2.546 10.947 -0.4439 -0.1695 1.1730 15169TIP3 OH216405 9.508 8.174 14.054 -0.3392 0.2768 -0.1669 15169TIP3 H116406 9.464 8.089 14.062 0.2391 0.0718 1.2434 15169TIP3 H216407 9.456 8.223 13.991 -0.9988 -0.9372 -0.5855 15170TIP3 OH216408 2.911 3.486 3.430 0.2276 -0.4956 -0.0142 15170TIP3 H116409 2.919 3.575 3.394 -0.0581 -0.3394 0.3027 15170TIP3 H216410 2.949 3.430 3.362 1.6425 -0.0244 0.3568 15171TIP3 OH216411 6.793 0.063 13.304 -0.8345 0.3743 0.1748 15171TIP3 H116412 6.754 0.008 13.236 1.5226 -2.0819 0.6326 15171TIP3 H216413 6.757 0.028 13.386 -4.3622 3.8841 0.4111 15172TIP3 OH216414 0.132 11.606 12.952 -0.1752 0.7809 -0.1064 15172TIP3 H116415 0.224 11.578 12.953 0.4694 2.6671 -1.0208 15172TIP3 H216416 0.134 11.692 12.994 -1.2136 1.6192 -1.6820 15173TIP3 OH216417 11.172 1.348 2.947 -0.1303 0.0634 0.1305 15173TIP3 H116418 11.099 1.388 2.996 0.0820 0.7883 -0.1308 15173TIP3 H216419 11.248 1.400 2.973 0.0367 0.2510 -0.7207 15174TIP3 OH216420 4.503 1.520 11.022 1.0713 0.2236 0.2452 15174TIP3 H116421 4.589 1.562 11.025 1.7662 -1.2017 1.0979 15174TIP3 H216422 4.446 1.586 10.981 2.5271 1.2279 -0.2535 15175TIP3 OH216423 8.123 8.508 11.512 0.0804 -0.2920 0.4901 15175TIP3 H116424 8.196 8.456 11.546 1.2904 1.1406 0.1827 15175TIP3 H216425 8.057 8.504 11.581 0.0683 -2.2851 0.4399 15176TIP3 OH216426 8.923 9.162 0.966 -0.2445 -0.2783 -0.0875 15176TIP3 H116427 8.999 9.220 0.962 -0.7780 0.4267 -0.2775 15176TIP3 H216428 8.926 9.111 0.885 1.9251 -2.7647 1.3822 15177TIP3 OH216429 0.650 1.497 4.847 -0.3076 0.1266 0.5845 15177TIP3 H116430 0.599 1.427 4.808 0.5867 0.2881 -0.9833 15177TIP3 H216431 0.616 1.577 4.807 2.2147 0.1129 -1.8776 15178TIP3 OH216432 8.350 3.510 2.682 -0.6660 0.2798 0.0753 15178TIP3 H116433 8.363 3.436 2.623 -0.8814 0.9098 -0.7744 15178TIP3 H216434 8.263 3.542 2.662 -0.6806 0.6005 0.6337 15179TIP3 OH216435 8.254 9.623 9.662 0.4270 -0.6412 0.5616 15179TIP3 H116436 8.311 9.689 9.622 0.0568 0.2363 1.4412 15179TIP3 H216437 8.240 9.558 9.593 2.0183 -0.5800 0.1427 15180TIP3 OH216438 10.873 3.988 10.261 0.3904 -0.6805 0.2544 15180TIP3 H116439 10.967 3.988 10.281 0.9719 -1.1225 -2.1921 15180TIP3 H216440 10.867 3.957 10.171 -2.2139 -1.5992 0.6452 15181TIP3 OH216441 3.116 11.203 9.428 0.3236 0.2035 -0.5162 15181TIP3 H116442 3.061 11.280 9.444 0.7983 0.4345 0.0649 15181TIP3 H216443 3.120 11.159 9.513 -0.5095 -0.8524 -1.0084 15182TIP3 OH216444 5.059 5.630 13.014 -0.0917 0.3045 -0.2583 15182TIP3 H116445 5.075 5.537 13.032 -1.8429 -0.0572 -0.3173 15182TIP3 H216446 5.051 5.635 12.919 -0.7886 0.3419 -0.2074 15183TIP3 OH216447 4.149 3.305 10.872 0.2231 -0.3207 -0.8129 15183TIP3 H116448 4.115 3.343 10.952 -0.4364 -1.0477 -0.7320 15183TIP3 H216449 4.089 3.334 10.803 0.3405 -0.3221 -0.9172 15184TIP3 OH216450 9.463 8.966 1.403 -0.0998 -0.0515 0.5253 15184TIP3 H116451 9.505 9.051 1.395 -3.0445 1.4351 -0.8279 15184TIP3 H216452 9.480 8.923 1.319 -1.3017 0.6245 -0.0931 15185TIP3 OH216453 2.420 7.592 3.534 0.2196 -0.2031 -0.3604 15185TIP3 H116454 2.408 7.535 3.610 1.2387 0.6681 0.4794 15185TIP3 H216455 2.358 7.663 3.547 -0.4091 -0.6340 -0.9427 15186TIP3 OH216456 0.368 1.799 1.028 -0.4657 0.1585 -0.0902 15186TIP3 H116457 0.430 1.746 1.077 -1.6481 -1.3925 -0.1995 15186TIP3 H216458 0.396 1.793 0.937 -0.7250 -0.4950 -0.1322 15187TIP3 OH216459 3.552 11.064 2.754 -0.1854 -0.0064 0.0211 15187TIP3 H116460 3.617 11.060 2.824 -1.4947 -1.6540 1.2399 15187TIP3 H216461 3.511 11.150 2.764 0.2425 0.1181 0.7256 15188TIP3 OH216462 5.953 3.805 11.454 0.4193 -0.5230 -0.4099 15188TIP3 H116463 5.899 3.798 11.533 0.5205 -0.3341 -0.3253 15188TIP3 H216464 5.894 3.781 11.383 0.8912 -2.9356 -0.0789 15189TIP3 OH216465 11.190 2.222 12.771 -0.0049 -0.4892 0.0671 15189TIP3 H116466 11.176 2.144 12.824 0.1363 0.3400 1.3525 15189TIP3 H216467 11.253 2.274 12.821 1.1295 -0.2585 -1.5254 15190TIP3 OH216468 9.556 4.352 2.776 -0.6509 0.2185 -0.2705 15190TIP3 H116469 9.563 4.275 2.831 1.3117 -0.0124 -0.7896 15190TIP3 H216470 9.528 4.422 2.835 -2.1170 -0.7721 0.2631 15191TIP3 OH216471 0.181 9.923 9.179 -0.2374 -0.7584 0.1984 15191TIP3 H116472 0.089 9.931 9.203 0.1035 0.2560 1.2678 15191TIP3 H216473 0.216 10.011 9.190 1.2167 -1.4531 1.3463 15192TIP3 OH216474 2.604 10.658 13.434 -0.4466 0.4380 -0.1269 15192TIP3 H116475 2.632 10.643 13.524 -0.8880 1.1855 0.1453 15192TIP3 H216476 2.643 10.742 13.410 0.6582 -0.2966 -1.0604 15193TIP3 OH216477 11.326 1.384 14.639 0.0216 -0.2465 -0.2125 15193TIP3 H116478 11.378 1.329 14.580 -0.3499 -1.1499 0.2841 15193TIP3 H216479 11.388 1.416 14.704 0.3152 0.2607 -0.7348 15194TIP3 OH216480 5.276 9.865 9.846 0.5299 -0.2963 0.1848 15194TIP3 H116481 5.209 9.929 9.821 -0.8511 -1.2595 1.3005 15194TIP3 H216482 5.304 9.827 9.762 -1.1190 -0.6414 -0.2561 15195TIP3 OH216483 1.585 4.904 14.673 -0.0133 -0.6254 0.3174 15195TIP3 H116484 1.652 4.879 14.608 -0.1376 1.0955 -0.5333 15195TIP3 H216485 1.616 4.867 14.755 0.5267 -2.2613 -0.5761 15196TIP3 OH216486 11.228 4.635 14.705 0.2361 -0.3102 -0.2479 15196TIP3 H116487 11.220 4.561 14.644 -0.6680 -0.5421 0.1433 15196TIP3 H216488 11.146 4.635 14.754 0.4228 0.6730 0.0850 15197TIP3 OH216489 2.819 0.193 15.152 0.1207 -0.2747 -0.5992 15197TIP3 H116490 2.827 0.109 15.107 -0.5687 -0.6546 -0.0414 15197TIP3 H216491 2.860 0.256 15.093 1.7458 -1.1754 -0.5012 15198TIP3 OH216492 3.518 11.901 4.913 0.2802 0.0639 -0.7951 15198TIP3 H116493 3.605 11.908 4.874 0.5611 1.8253 0.0532 15198TIP3 H216494 3.532 11.913 5.007 -0.8645 0.3423 -0.6372 15199TIP3 OH216495 4.998 10.692 4.248 -1.0414 0.0637 -0.0707 15199TIP3 H116496 4.952 10.724 4.326 -0.7069 2.1798 -0.6806 15199TIP3 H216497 4.967 10.749 4.178 -0.8659 -1.4113 -1.3919 15200TIP3 OH216498 11.040 9.470 4.578 0.4964 -0.3099 -0.1281 15200TIP3 H116499 10.983 9.487 4.653 -0.1931 -2.1902 -0.1822 15200TIP3 H216500 11.090 9.393 4.602 0.8369 -0.4772 -1.2843 15201TIP3 OH216501 4.220 9.259 4.855 -0.4998 -0.4193 0.2170 15201TIP3 H116502 4.217 9.331 4.792 -0.0897 -0.2142 0.4206 15201TIP3 H216503 4.250 9.184 4.805 0.2894 -0.1440 0.2594 15202TIP3 OH216504 3.888 0.294 3.551 0.3027 0.3828 0.1991 15202TIP3 H116505 3.920 0.371 3.505 2.5331 -0.2428 0.5791 15202TIP3 H216506 3.854 0.328 3.635 3.4611 0.8248 1.4345 15203TIP3 OH216507 3.826 7.460 13.685 -0.0852 0.3193 -0.0060 15203TIP3 H116508 3.901 7.412 13.720 -0.2837 0.4731 0.6422 15203TIP3 H216509 3.831 7.546 13.727 -1.1770 0.0090 0.8097 15204TIP3 OH216510 3.795 9.925 0.215 0.3572 0.3887 0.0578 15204TIP3 H116511 3.799 9.839 0.172 -1.5320 -0.6664 1.7925 15204TIP3 H216512 3.868 9.974 0.178 0.7843 -1.5483 -1.8799 15205TIP3 OH216513 8.206 11.467 10.094 -0.3274 -0.0357 0.2776 15205TIP3 H116514 8.232 11.559 10.104 -1.4745 0.3377 0.0263 15205TIP3 H216515 8.170 11.443 10.180 -1.2666 0.1879 -0.0324 15206TIP3 OH216516 4.085 7.541 10.196 0.6789 -0.1636 0.8422 15206TIP3 H116517 4.037 7.624 10.195 0.7733 -0.0617 -1.5639 15206TIP3 H216518 4.170 7.562 10.157 0.9951 -1.2341 0.9218 15207TIP3 OH216519 2.326 2.225 5.811 -0.5327 -0.2848 0.0464 15207TIP3 H116520 2.246 2.192 5.853 -1.0359 1.2860 0.3835 15207TIP3 H216521 2.396 2.174 5.850 -1.2578 -0.8232 0.6808 15208TIP3 OH216522 3.493 7.566 2.391 -0.2479 -0.6785 -0.4747 15208TIP3 H116523 3.472 7.522 2.308 -1.3015 -0.6364 -0.2502 15208TIP3 H216524 3.427 7.635 2.399 -0.5606 -1.0812 0.6932 15209TIP3 OH216525 11.301 8.804 0.328 -0.1887 0.1834 0.4764 15209TIP3 H116526 11.395 8.825 0.328 -0.2461 0.4978 -0.4986 15209TIP3 H216527 11.297 8.714 0.362 0.6429 -0.4806 -1.0843 15210TIP3 OH216528 10.900 0.281 14.398 -0.1349 -0.8980 0.2627 15210TIP3 H116529 10.918 0.317 14.311 0.5639 -1.0037 0.3587 15210TIP3 H216530 10.805 0.286 14.407 -0.1366 -0.0635 -0.1563 15211TIP3 OH216531 10.232 8.912 5.381 0.1448 -0.2314 0.0772 15211TIP3 H116532 10.243 8.983 5.444 0.0205 -1.8219 2.0316 15211TIP3 H216533 10.180 8.847 5.428 -3.0582 -0.1006 -2.9333 15212TIP3 OH216534 10.908 5.671 10.099 0.0351 0.2742 0.2996 15212TIP3 H116535 10.974 5.602 10.098 -1.6194 -1.4072 -1.8106 15212TIP3 H216536 10.834 5.633 10.147 -1.0849 0.3255 -1.3247 15213TIP3 OH216537 7.367 8.762 14.410 0.0673 0.5108 0.0366 15213TIP3 H116538 7.381 8.844 14.458 0.1237 -0.8049 2.3691 15213TIP3 H216539 7.277 8.770 14.376 0.2107 1.6732 -0.1422 15214TIP3 OH216540 11.972 4.910 14.069 0.2777 -0.0518 0.2113 15214TIP3 H116541 12.051 4.856 14.066 -0.4952 -1.2427 0.6600 15214TIP3 H216542 12.005 5.000 14.078 1.5735 -0.5869 1.1652 15215TIP3 OH216543 10.157 7.876 12.133 0.6831 0.3293 -0.8025 15215TIP3 H116544 10.174 7.903 12.223 3.6458 -2.4020 -0.3648 15215TIP3 H216545 10.075 7.827 12.138 0.5346 0.6578 0.3032 15216TIP3 OH216546 6.317 10.497 11.431 0.0469 0.0488 0.3951 15216TIP3 H116547 6.244 10.499 11.370 -0.3319 1.7949 0.8735 15216TIP3 H216548 6.277 10.497 11.518 0.6052 -0.7208 0.6691 15217TIP3 OH216549 8.873 9.226 15.316 0.3675 -0.0319 -0.3749 15217TIP3 H116550 8.935 9.296 15.296 -2.4996 2.1045 -2.7241 15217TIP3 H216551 8.884 9.209 15.409 1.2398 3.6050 0.3346 15218TIP3 OH216552 3.218 2.537 4.736 -0.2500 0.3504 0.2834 15218TIP3 H116553 3.263 2.502 4.659 -1.7838 -1.0267 -0.0438 15218TIP3 H216554 3.182 2.620 4.707 1.6521 1.2748 0.4269 15219TIP3 OH216555 8.093 8.959 0.754 -0.3891 0.0599 -0.4379 15219TIP3 H116556 8.161 8.929 0.693 -1.6664 -1.2369 -1.2942 15219TIP3 H216557 8.117 8.921 0.838 1.5248 2.0576 -0.0133 15220TIP3 OH216558 5.576 4.999 14.853 0.3961 0.1890 0.6519 15220TIP3 H116559 5.659 4.977 14.896 1.3368 -0.3126 -1.3151 15220TIP3 H216560 5.601 5.061 14.784 -1.3326 2.6035 2.0151 15221TIP3 OH216561 10.194 7.300 12.888 0.1282 0.4479 0.1631 15221TIP3 H116562 10.204 7.333 12.978 1.2512 0.4442 0.0509 15221TIP3 H216563 10.099 7.295 12.876 -0.0467 0.2790 1.4093 15222TIP3 OH216564 6.679 8.300 14.282 0.2520 0.5243 -0.1775 15222TIP3 H116565 6.762 8.257 14.261 0.5224 1.1244 -0.3631 15222TIP3 H216566 6.693 8.392 14.260 -1.2762 0.2727 -2.6629 15223TIP3 OH216567 9.996 4.601 10.625 -0.1796 0.4969 0.7220 15223TIP3 H116568 9.929 4.533 10.624 0.3642 -0.0629 -0.8284 15223TIP3 H216569 9.950 4.681 10.599 -0.1860 0.0067 -0.9018 15224TIP3 OH216570 10.948 10.828 3.156 -0.1848 -0.5145 -1.0861 15224TIP3 H116571 11.015 10.839 3.223 0.6177 -0.2414 -1.9165 15224TIP3 H216572 10.882 10.893 3.177 -0.1116 -0.6594 -0.3653 15225TIP3 OH216573 3.026 9.893 1.673 -0.6781 0.2383 0.3435 15225TIP3 H116574 2.944 9.943 1.679 -0.5419 0.5300 -0.1201 15225TIP3 H216575 3.036 9.852 1.759 -1.8797 -0.7042 0.0578 15226TIP3 OH216576 9.759 6.159 3.074 0.3608 0.2102 0.0123 15226TIP3 H116577 9.664 6.157 3.060 0.0696 -0.9335 1.7971 15226TIP3 H216578 9.795 6.190 2.991 -1.4728 -0.8531 -1.2530 15227TIP3 OH216579 1.238 7.572 14.334 0.4099 0.2205 0.1586 15227TIP3 H116580 1.286 7.542 14.256 -1.0454 1.7701 -1.4437 15227TIP3 H216581 1.149 7.539 14.322 -0.3557 2.1830 0.0593 15228TIP3 OH216582 7.325 11.726 4.436 0.3643 0.2019 0.1367 15228TIP3 H116583 7.332 11.778 4.516 -3.2330 0.2080 0.6028 15228TIP3 H216584 7.277 11.782 4.375 0.5904 -0.8553 -1.0577 15229TIP3 OH216585 9.943 9.192 5.226 -1.0887 0.2898 -0.0194 15229TIP3 H116586 9.939 9.252 5.300 0.1518 -1.5907 1.6828 15229TIP3 H216587 9.902 9.112 5.258 0.7080 -1.0353 -0.8307 15230TIP3 OH216588 1.808 4.524 3.879 -0.4981 0.5114 0.3365 15230TIP3 H116589 1.828 4.470 3.956 0.6514 -0.0456 -0.3157 15230TIP3 H216590 1.801 4.613 3.913 1.9093 0.5688 0.8805 15231TIP3 OH216591 0.917 1.537 0.857 0.7494 0.0558 0.6213 15231TIP3 H116592 0.849 1.471 0.866 0.5250 -0.4576 -3.1747 15231TIP3 H216593 0.998 1.487 0.846 0.8735 0.4392 -0.3243 15232TIP3 OH216594 7.788 8.039 3.636 0.4017 -0.2382 0.1486 15232TIP3 H116595 7.722 7.983 3.676 1.2401 -0.0773 1.8555 15232TIP3 H216596 7.870 8.014 3.679 1.5006 -0.4828 -1.9523 15233TIP3 OH216597 2.344 0.819 4.243 0.5664 -0.0855 0.3369 15233TIP3 H116598 2.267 0.802 4.191 0.9643 0.5196 -0.4739 15233TIP3 H216599 2.354 0.914 4.241 -0.3982 0.1744 2.9666 15234TIP3 OH216600 5.973 2.581 13.865 -0.1523 0.2036 0.1949 15234TIP3 H116601 5.995 2.667 13.901 2.4038 -0.4396 0.3311 15234TIP3 H216602 6.020 2.519 13.921 1.1119 -1.0352 -2.1027 15235TIP3 OH216603 2.364 0.471 6.158 -0.3244 -0.1483 -0.4719 15235TIP3 H116604 2.425 0.545 6.153 -0.7290 0.3020 0.8636 15235TIP3 H216605 2.348 0.459 6.252 -0.1559 -2.0457 -0.6355 15236TIP3 OH216606 3.487 10.004 11.657 0.1456 -0.0143 0.8935 15236TIP3 H116607 3.557 9.952 11.616 0.2491 0.5242 0.3853 15236TIP3 H216608 3.474 9.962 11.742 0.6100 -0.5412 0.7147 15237TIP3 OH216609 4.801 11.006 12.290 0.1370 -0.1398 0.3803 15237TIP3 H116610 4.799 10.983 12.383 0.2081 -0.1094 0.3891 15237TIP3 H216611 4.885 10.973 12.260 -0.4675 -1.4105 0.0055 15238TIP3 OH216612 6.540 2.068 12.510 -0.3573 0.1847 0.8025 15238TIP3 H116613 6.481 2.070 12.434 0.2335 0.9747 0.3556 15238TIP3 H216614 6.628 2.072 12.473 0.0452 -1.6364 1.4283 15239TIP3 OH216615 1.010 1.099 3.885 -0.4642 0.3327 -0.0916 15239TIP3 H116616 1.046 1.185 3.905 0.2195 -0.3308 1.7552 15239TIP3 H216617 0.935 1.090 3.945 -0.8083 -0.1750 -0.5865 15240TIP3 OH216618 8.727 2.019 3.158 0.3677 -0.0170 0.4519 15240TIP3 H116619 8.730 2.113 3.178 0.7374 0.4496 -1.5689 15240TIP3 H216620 8.658 2.011 3.092 1.3556 -0.9150 -0.5141 15241TIP3 OH216621 10.735 7.099 5.007 0.1771 -0.0135 -0.0419 15241TIP3 H116622 10.678 7.165 4.968 0.4069 -0.1157 -0.5636 15241TIP3 H216623 10.805 7.087 4.943 0.0660 -0.8579 -0.0212 15242TIP3 OH216624 6.452 6.051 12.629 0.2841 -0.3831 -0.2030 15242TIP3 H116625 6.423 5.970 12.671 0.5555 -1.0345 -1.2231 15242TIP3 H216626 6.408 6.051 12.544 0.5647 0.3640 -0.3577 15243TIP3 OH216627 11.650 3.184 12.128 -0.1248 0.0823 0.1720 15243TIP3 H116628 11.663 3.258 12.188 -1.4369 -1.1778 2.1244 15243TIP3 H216629 11.721 3.124 12.149 0.1241 0.1664 -0.4189 15244TIP3 OH216630 11.951 9.273 1.568 0.1632 0.8423 -0.6120 15244TIP3 H116631 11.880 9.333 1.593 0.1685 1.0117 -0.9961 15244TIP3 H216632 11.905 9.192 1.542 0.2005 0.3540 0.7777 15245TIP3 OH216633 0.671 3.519 1.015 -0.1017 0.4238 -0.4922 15245TIP3 H116634 0.707 3.595 0.970 1.0316 -0.0220 -0.3884 15245TIP3 H216635 0.744 3.456 1.017 -1.8691 -2.0483 -3.5950 15246TIP3 OH216636 9.889 3.568 10.035 -0.1301 0.0928 -0.2308 15246TIP3 H116637 9.962 3.626 10.055 0.2411 -0.5071 0.1663 15246TIP3 H216638 9.867 3.528 10.119 -1.8354 1.3047 -0.0394 15247TIP3 OH216639 0.133 10.197 3.419 -0.7026 -0.4812 0.3796 15247TIP3 H116640 0.180 10.114 3.417 0.6956 0.2752 0.0376 15247TIP3 H216641 0.106 10.207 3.510 -0.5213 -1.1270 0.5054 15248TIP3 OH216642 5.874 12.105 9.928 -0.4399 -0.2606 -0.6221 15248TIP3 H116643 5.955 0.031 9.915 0.0667 -0.0521 2.4816 15248TIP3 H216644 5.899 12.034 9.988 -2.6644 0.3642 1.2043 15249TIP3 OH216645 3.354 5.383 0.170 -1.0909 0.4030 0.1406 15249TIP3 H116646 3.294 5.416 0.237 -1.2949 -1.9249 1.2211 15249TIP3 H216647 3.303 5.319 0.120 -1.5285 3.3775 -3.6515 15250TIP3 OH216648 7.489 1.241 3.973 1.0040 -0.0658 0.6826 15250TIP3 H116649 7.439 1.282 4.043 2.3194 0.3365 1.4329 15250TIP3 H216650 7.561 1.302 3.956 1.6610 -0.9525 0.1622 15251TIP3 OH216651 1.805 9.339 14.525 -0.0493 0.3659 -0.0936 15251TIP3 H116652 1.840 9.397 14.458 -1.1919 2.0467 0.6942 15251TIP3 H216653 1.871 9.341 14.595 -2.3111 5.2811 2.3655 15252TIP3 OH216654 8.848 5.547 12.373 -0.1905 -0.4017 0.3679 15252TIP3 H116655 8.838 5.642 12.364 0.6684 -0.2931 0.4193 15252TIP3 H216656 8.759 5.513 12.374 -0.5248 0.1591 -2.2705 15253TIP3 OH216657 5.454 10.998 10.165 -0.4763 -0.2312 -0.4680 15253TIP3 H116658 5.505 11.008 10.245 -0.8779 -1.3245 -0.0583 15253TIP3 H216659 5.494 10.924 10.120 -1.2688 -0.6574 -0.4782 15254TIP3 OH216660 3.591 0.843 3.544 0.3157 -0.2074 -0.1340 15254TIP3 H116661 3.612 0.819 3.634 0.3444 1.5550 0.3582 15254TIP3 H216662 3.526 0.912 3.551 0.8244 0.4414 -1.4406 15255TIP3 OH216663 2.717 5.127 14.594 0.2286 -0.1145 0.1092 15255TIP3 H116664 2.654 5.197 14.608 -1.3073 -1.6986 1.6593 15255TIP3 H216665 2.719 5.115 14.499 -0.3834 1.1999 -0.0925 15256TIP3 OH216666 9.690 0.551 12.297 0.6224 0.3717 0.5064 15256TIP3 H116667 9.598 0.565 12.276 0.6863 -0.9525 -0.9098 15256TIP3 H216668 9.690 0.521 12.388 -0.0407 2.9824 1.4376 15257TIP3 OH216669 1.814 0.550 11.368 -0.4802 -0.0014 -0.0952 15257TIP3 H116670 1.744 0.506 11.320 -0.6870 0.8426 -0.5810 15257TIP3 H216671 1.835 0.627 11.316 -0.5616 0.8305 1.0537 15258TIP3 OH216672 1.409 3.862 11.733 -0.3536 -0.0945 0.1326 15258TIP3 H116673 1.397 3.849 11.639 -1.6734 -1.3904 0.4465 15258TIP3 H216674 1.482 3.804 11.756 0.1058 0.3774 -0.1114 15259TIP3 OH216675 2.472 10.260 15.373 -0.8490 -0.5548 0.5229 15259TIP3 H116676 2.566 10.264 15.356 -0.9651 -0.2536 -0.0624 15259TIP3 H216677 2.464 10.284 0.005 -0.5637 2.3416 -0.1060 15260TIP3 OH216678 11.370 2.141 12.419 -0.4526 -0.6791 0.2378 15260TIP3 H116679 11.333 2.214 12.469 1.4252 0.8644 -0.4630 15260TIP3 H216680 11.303 2.073 12.422 -2.7591 1.4243 0.0887 15261TIP3 OH216681 10.354 8.721 1.499 0.2680 0.5820 -0.1325 15261TIP3 H116682 10.328 8.725 1.591 -1.2071 0.9370 -0.5547 15261TIP3 H216683 10.381 8.630 1.486 0.6378 0.5638 0.6702 15262TIP3 OH216684 8.676 4.202 14.183 -0.0079 -0.9570 -0.4587 15262TIP3 H116685 8.666 4.140 14.256 -0.4144 0.7668 1.0394 15262TIP3 H216686 8.769 4.224 14.183 0.3913 -2.5062 -1.8482 15263TIP3 OH216687 10.004 7.180 13.133 -0.1062 -0.4096 0.1856 15263TIP3 H116688 10.039 7.099 13.094 -0.4256 -1.5356 2.0813 15263TIP3 H216689 10.060 7.195 13.209 -0.4604 0.7950 0.2159 15264TIP3 OH216690 7.390 4.565 1.270 -0.6971 0.9861 -0.6748 15264TIP3 H116691 7.335 4.522 1.204 0.0208 1.7599 -1.8089 15264TIP3 H216692 7.345 4.646 1.290 -1.5454 0.1969 0.7345 15265TIP3 OH216693 2.489 1.900 13.732 0.1789 0.2668 -0.4486 15265TIP3 H116694 2.397 1.918 13.754 0.4999 -0.1735 1.4639 15265TIP3 H216695 2.495 1.915 13.638 -1.6281 1.2536 -0.4494 15266TIP3 OH216696 7.779 1.241 2.778 0.1150 -0.1875 0.2917 15266TIP3 H116697 7.698 1.269 2.734 0.7158 -0.9041 -1.3302 15266TIP3 H216698 7.799 1.313 2.838 -0.3088 1.2305 -1.1933 15267TIP3 OH216699 6.799 4.722 2.233 0.2932 0.5406 -0.7193 15267TIP3 H116700 6.714 4.731 2.190 0.3919 1.9024 -0.6588 15267TIP3 H216701 6.778 4.713 2.326 0.2349 4.4436 -0.1933 15268TIP3 OH216702 5.452 2.047 12.037 0.0813 -0.3109 0.0250 15268TIP3 H116703 5.453 1.959 12.074 -0.1120 -0.9507 -1.4095 15268TIP3 H216704 5.472 2.105 12.111 -0.1994 -1.5144 1.0788 15269TIP3 OH216705 5.526 5.981 11.876 -0.0990 0.1575 -0.1664 15269TIP3 H116706 5.543 6.059 11.929 1.1670 0.5347 -1.0739 15269TIP3 H216707 5.590 5.917 11.904 -0.6964 -0.3302 0.1023 15270TIP3 OH216708 9.353 3.401 5.129 0.2570 -0.5907 -0.1719 15270TIP3 H116709 9.356 3.438 5.041 -2.3522 -0.7403 -0.3840 15270TIP3 H216710 9.415 3.327 5.126 1.2415 0.2496 -1.4145 15271TIP3 OH216711 1.344 11.427 2.251 0.4390 0.1920 -0.1408 15271TIP3 H116712 1.440 11.430 2.245 0.4245 -0.8416 -1.1387 15271TIP3 H216713 1.316 11.516 2.230 1.2061 0.8154 1.2803 15272TIP3 OH216714 5.192 8.908 11.941 -0.0114 -0.8753 -0.0234 15272TIP3 H116715 5.266 8.964 11.920 1.2215 -2.2873 0.3389 15272TIP3 H216716 5.173 8.927 12.033 -0.6656 0.0846 -0.3437 15273TIP3 OH216717 8.987 8.921 1.923 -0.5351 0.2688 0.4118 15273TIP3 H116718 8.943 8.994 1.881 0.9458 2.2387 2.0825 15273TIP3 H216719 9.008 8.860 1.851 -1.2441 1.7597 -1.1169 15274TIP3 OH216720 9.144 3.784 10.004 0.1611 -0.1557 0.9621 15274TIP3 H116721 9.155 3.770 9.910 3.1548 -1.5406 1.4053 15274TIP3 H216722 9.088 3.711 10.032 -0.8977 0.3668 0.2758 15275TIP3 OH216723 1.107 1.245 14.726 0.3076 -0.5957 0.8071 15275TIP3 H116724 1.107 1.335 14.692 0.8483 -0.6181 0.7476 15275TIP3 H216725 1.185 1.240 14.780 0.5973 -1.2089 0.3371 15276TIP3 OH216726 4.463 6.066 14.626 0.2632 0.4379 -0.5149 15276TIP3 H116727 4.372 6.071 14.653 1.0265 0.7725 2.3251 15276TIP3 H216728 4.510 6.039 14.705 2.8894 2.4404 -1.2489 15277TIP3 OH216729 9.072 11.562 2.832 -0.5825 -0.2631 -0.2593 15277TIP3 H116730 9.132 11.527 2.766 -1.3586 -2.1350 -0.0441 15277TIP3 H216731 9.032 11.639 2.791 -0.6782 -1.0971 -1.7894 15278TIP3 OH216732 7.396 2.424 9.988 0.1955 -0.1974 0.5929 15278TIP3 H116733 7.458 2.374 9.935 -1.5766 -0.9340 -0.8650 15278TIP3 H216734 7.406 2.387 10.076 -0.4469 -2.6037 -0.2664 15279TIP3 OH216735 1.917 4.890 11.665 0.0543 -0.4219 0.0338 15279TIP3 H116736 1.916 4.820 11.599 -0.8819 -0.3613 -0.0366 15279TIP3 H216737 1.896 4.970 11.616 0.7981 -0.1373 0.1691 15280TIP3 OH216738 7.133 5.530 3.093 0.2047 -0.4897 -0.5916 15280TIP3 H116739 7.046 5.571 3.090 0.2864 -0.2330 0.2136 15280TIP3 H216740 7.125 5.451 3.040 -0.4956 -0.4221 -0.5906 15281TIP3 OH216741 7.576 11.460 0.670 -0.3199 0.7533 0.1677 15281TIP3 H116742 7.546 11.525 0.606 -0.3523 0.1452 -0.4502 15281TIP3 H216743 7.496 11.423 0.707 -0.3026 1.6545 1.1519 15282TIP3 OH216744 2.902 0.318 15.380 0.3616 0.3092 -0.8159 15282TIP3 H116745 2.907 0.261 15.303 -0.4708 0.3960 -0.9332 15282TIP3 H216746 2.975 0.288 15.435 0.8822 0.1602 -1.5674 15283TIP3 OH216747 5.715 5.234 4.598 0.7080 -0.7124 0.5496 15283TIP3 H116748 5.743 5.142 4.596 3.0800 -0.0563 -0.8052 15283TIP3 H216749 5.769 5.276 4.531 -1.2806 1.4332 0.1981 15284TIP3 OH216750 2.170 0.445 14.073 0.0260 0.4673 -0.4245 15284TIP3 H116751 2.221 0.524 14.058 -0.4822 0.4159 -2.6818 15284TIP3 H216752 2.083 0.464 14.038 -1.3774 0.2604 2.6109 15285TIP3 OH216753 5.964 11.775 12.441 0.3221 0.4656 0.1450 15285TIP3 H116754 5.991 11.782 12.349 0.4140 -0.0358 0.1307 15285TIP3 H216755 5.870 11.795 12.440 0.4209 0.9373 0.0143 15286TIP3 OH216756 0.724 8.982 3.768 -0.3299 -0.0933 -0.1938 15286TIP3 H116757 0.779 8.984 3.846 0.8196 0.4196 -0.9806 15286TIP3 H216758 0.654 9.044 3.786 2.4612 3.7325 -1.3026 15287TIP3 OH216759 1.174 2.718 0.752 0.1639 0.1246 -0.0732 15287TIP3 H116760 1.082 2.698 0.732 0.0553 0.3838 0.1555 15287TIP3 H216761 1.210 2.747 0.668 0.4710 -1.5141 -0.5298 15288TIP3 OH216762 7.078 1.369 10.715 -0.8130 -0.1482 -0.2925 15288TIP3 H116763 7.082 1.307 10.642 1.1952 2.8074 -2.9417 15288TIP3 H216764 7.165 1.367 10.754 -0.4892 1.4935 -0.8946 15289TIP3 OH216765 8.351 6.605 9.403 -0.1828 0.0889 0.1307 15289TIP3 H116766 8.311 6.629 9.320 1.5798 -0.4036 -0.9113 15289TIP3 H216767 8.385 6.688 9.438 -4.2408 1.0702 2.3973 15290TIP3 OH216768 0.991 5.659 15.185 -0.3945 -0.2930 0.0935 15290TIP3 H116769 1.018 5.591 15.247 -0.2322 0.6178 1.0497 15290TIP3 H216770 0.974 5.612 15.104 -1.6352 -1.6664 1.1013 15291TIP3 OH216771 11.428 0.153 14.602 0.0880 -0.2219 0.3737 15291TIP3 H116772 11.446 0.074 14.654 -1.5395 -1.4593 -0.8302 15291TIP3 H216773 11.365 0.124 14.536 -0.2969 2.0380 -0.3270 15292TIP3 OH216774 11.200 7.265 0.451 0.0362 -0.2496 -0.0223 15292TIP3 H116775 11.167 7.354 0.444 -1.8786 -0.9525 -0.4158 15292TIP3 H216776 11.294 7.274 0.436 0.1591 1.8925 1.5289 15293TIP3 OH216777 7.999 8.460 10.447 -0.1779 0.3159 0.0238 15293TIP3 H116778 7.977 8.494 10.534 0.0667 -0.1679 0.2818 15293TIP3 H216779 8.036 8.373 10.464 -0.0652 0.2438 -0.5606 15294TIP3 OH216780 10.664 6.290 10.571 -0.0101 0.7180 -0.6976 15294TIP3 H116781 10.581 6.306 10.615 0.0770 2.4663 -1.1148 15294TIP3 H216782 10.652 6.206 10.527 -1.1521 0.4064 0.1677 15295TIP3 OH216783 7.218 2.821 15.316 -0.1153 -0.0133 -0.1804 15295TIP3 H116784 7.177 2.803 15.401 -1.7980 1.2231 -0.6658 15295TIP3 H216785 7.214 2.738 15.269 -2.2452 0.0645 -0.2291 15296TIP3 OH216786 10.361 7.063 1.758 0.3072 0.8241 0.0319 15296TIP3 H116787 10.422 7.037 1.689 1.0739 1.2867 0.5098 15296TIP3 H216788 10.346 6.983 1.808 -1.1808 0.2065 -1.3345 15297TIP3 OH216789 11.333 8.867 5.594 -0.2520 -0.2985 -0.1849 15297TIP3 H116790 11.282 8.947 5.582 -0.7147 -0.4211 0.8234 15297TIP3 H216791 11.403 8.872 5.529 -1.3974 0.0067 -1.4460 15298TIP3 OH216792 0.820 11.313 12.951 -0.3825 0.3409 0.0178 15298TIP3 H116793 0.852 11.328 13.040 -2.9082 0.6732 0.9580 15298TIP3 H216794 0.895 11.277 12.904 1.2854 0.9976 2.0230 15299TIP3 OH216795 10.819 2.894 5.046 -0.1936 0.2157 0.9933 15299TIP3 H116796 10.808 2.833 4.974 -0.9469 -0.0919 1.3585 15299TIP3 H216797 10.852 2.974 5.005 -0.2584 -0.0739 0.3644 15300TIP3 OH216798 8.023 11.426 10.848 0.0840 0.3665 -0.2296 15300TIP3 H116799 8.092 11.383 10.898 -1.0082 -0.8382 0.2984 15300TIP3 H216800 8.003 11.364 10.777 -0.3027 0.8020 -0.5073 15301TIP3 OH216801 9.108 11.918 3.982 0.1365 0.3915 -0.1913 15301TIP3 H116802 9.157 11.905 4.063 -0.4450 -0.1170 0.0925 15301TIP3 H216803 9.172 11.951 3.919 0.1423 3.1740 1.1217 15302TIP3 OH216804 9.438 11.731 1.943 -0.1577 -0.4570 0.2881 15302TIP3 H116805 9.513 11.759 1.996 1.4014 -2.8143 -0.5431 15302TIP3 H216806 9.449 11.778 1.860 0.8787 -1.3299 -0.0999 15303TIP3 OH216807 2.376 3.037 10.814 -0.4684 -0.0650 0.3918 15303TIP3 H116808 2.335 2.987 10.744 -0.2752 -1.2057 1.0765 15303TIP3 H216809 2.464 3.056 10.782 -0.3063 -0.7757 0.4067 15304TIP3 OH216810 9.828 9.575 6.340 0.0943 0.2724 -0.5662 15304TIP3 H116811 9.775 9.503 6.305 0.9999 -0.8999 0.3632 15304TIP3 H216812 9.769 9.622 6.399 0.1499 -1.2727 0.7909 15305TIP3 OH216813 1.124 10.417 3.162 -0.2004 0.5838 -0.4190 15305TIP3 H116814 1.141 10.445 3.072 -1.0788 -2.8425 -1.8199 15305TIP3 H216815 1.033 10.442 3.178 0.4455 2.7026 0.2375 15306TIP3 OH216816 4.745 10.317 0.522 0.0515 0.1849 0.0045 15306TIP3 H116817 4.715 10.232 0.553 -1.5180 0.1886 -1.3738 15306TIP3 H216818 4.679 10.345 0.459 1.0323 1.9922 -0.3124 15307TIP3 OH216819 0.222 1.228 12.833 0.3148 0.7790 -0.3339 15307TIP3 H116820 0.133 1.235 12.868 -1.0563 -1.1596 -3.0274 15307TIP3 H216821 0.237 1.310 12.787 0.1017 1.2742 0.4610 15308TIP3 OH216822 6.985 0.385 2.415 0.0946 1.0796 0.8056 15308TIP3 H116823 7.056 0.377 2.351 -0.4706 2.2201 -0.0172 15308TIP3 H216824 7.016 0.451 2.477 -1.5932 4.4888 -1.6529 15309TIP3 OH216825 6.727 3.823 2.819 -0.2225 -0.2236 -0.2173 15309TIP3 H116826 6.790 3.865 2.760 0.4861 -0.3722 0.4146 15309TIP3 H216827 6.641 3.846 2.783 0.1966 -1.1737 -1.8885 15310TIP3 OH216828 6.371 10.883 14.777 0.1519 -0.0522 -0.5778 15310TIP3 H116829 6.295 10.842 14.819 0.6264 -1.0609 -0.6646 15310TIP3 H216830 6.336 10.920 14.696 -0.3668 0.0313 -0.3228 15311TIP3 OH216831 6.408 0.309 2.185 0.6169 0.0521 -0.1406 15311TIP3 H116832 6.355 0.379 2.147 0.3424 -0.8274 -1.4269 15311TIP3 H216833 6.353 0.272 2.254 -0.2924 -0.5683 -1.1738 15312TIP3 OH216834 3.685 0.119 4.341 0.1009 0.3372 0.3246 15312TIP3 H116835 3.656 0.170 4.266 1.0934 0.1979 -0.1569 15312TIP3 H216836 3.775 0.147 4.357 0.1670 -0.2115 0.9609 15313TIP3 OH216837 9.509 2.090 2.643 0.1546 -0.4185 -0.1809 15313TIP3 H116838 9.574 2.040 2.693 -0.1947 -0.3547 0.3524 15313TIP3 H216839 9.554 2.172 2.621 -0.0474 0.0430 1.0360 15314TIP3 OH216840 9.252 4.442 4.537 0.4105 -0.2736 -0.0256 15314TIP3 H116841 9.254 4.430 4.442 -2.4919 1.8982 -0.4850 15314TIP3 H216842 9.247 4.353 4.572 3.1965 -1.2290 -1.7084 15315TIP3 OH216843 11.281 10.874 4.944 -0.0821 -0.1889 1.0558 15315TIP3 H116844 11.245 10.880 4.855 0.5362 -3.1058 0.4942 15315TIP3 H216845 11.352 10.937 4.945 -0.1238 -0.0635 -0.5330 15316TIP3 OH216846 9.940 3.219 3.154 0.1441 -0.5244 0.3477 15316TIP3 H116847 9.866 3.162 3.174 -0.4812 0.6326 1.4797 15316TIP3 H216848 10.015 3.176 3.193 -0.1890 -0.9579 0.5137 15317TIP3 OH216849 6.854 1.243 5.384 -0.2976 -0.4405 -0.0099 15317TIP3 H116850 6.915 1.295 5.331 -0.4924 0.2621 0.4341 15317TIP3 H216851 6.767 1.269 5.352 -0.3778 -1.5026 -0.7035 15318TIP3 OH216852 11.713 2.872 11.795 -0.3672 0.2561 0.5562 15318TIP3 H116853 11.668 2.955 11.810 -1.3631 0.2126 -1.6786 15318TIP3 H216854 11.801 2.886 11.828 -0.4951 2.2313 0.2071 15319TIP3 OH216855 1.680 6.343 10.642 0.5407 0.6513 -0.3087 15319TIP3 H116856 1.685 6.248 10.634 0.5519 0.6544 -0.3427 15319TIP3 H216857 1.704 6.361 10.732 -0.8158 0.5150 0.1079 15320TIP3 OH216858 6.480 9.555 15.042 -0.2113 0.0689 -0.3183 15320TIP3 H116859 6.477 9.461 15.056 -1.3690 -0.0116 -1.0478 15320TIP3 H216860 6.566 9.571 15.003 0.6553 -0.4469 1.2783 15321TIP3 OH216861 0.737 1.865 3.789 -0.0170 0.0786 0.2049 15321TIP3 H116862 0.731 1.944 3.737 -0.3821 -0.7930 -1.1143 15321TIP3 H216863 0.647 1.833 3.795 0.2187 -0.6238 0.0943 15322TIP3 OH216864 4.912 8.224 12.411 0.2298 -0.3150 -0.2879 15322TIP3 H116865 4.927 8.247 12.503 2.0860 1.5746 -0.9914 15322TIP3 H216866 4.905 8.309 12.366 1.1545 -1.1735 -2.1407 15323TIP3 OH216867 3.192 0.230 0.807 -0.1100 -0.3225 -0.4303 15323TIP3 H116868 3.235 0.191 0.884 -1.5359 1.2937 1.2945 15323TIP3 H216869 3.253 0.214 0.735 1.9014 -0.8164 1.2654 15324TIP3 OH216870 3.280 6.957 12.673 -0.0849 -0.6331 -0.1523 15324TIP3 H116871 3.231 6.918 12.601 -0.8552 -0.4635 0.2732 15324TIP3 H216872 3.262 6.900 12.748 0.3017 -0.5181 0.0327 15325TIP3 OH216873 8.583 11.433 12.314 -0.5227 -0.3261 0.4003 15325TIP3 H116874 8.507 11.391 12.354 -0.4675 -0.9862 -0.1676 15325TIP3 H216875 8.658 11.399 12.362 -0.5474 -0.1176 0.5857 15326TIP3 OH216876 8.669 11.961 12.307 0.6292 -0.1013 -0.4852 15326TIP3 H116877 8.631 12.048 12.321 2.2921 0.7525 -1.0217 15326TIP3 H216878 8.723 11.945 12.384 -0.9200 -1.4132 0.3864 15327TIP3 OH216879 6.933 0.203 1.518 0.2822 -0.3098 0.0224 15327TIP3 H116880 6.926 0.169 1.607 0.2688 -2.3261 -0.7016 15327TIP3 H216881 6.907 0.130 1.462 1.0291 0.6613 -1.6790 15328TIP3 OH216882 3.172 0.161 5.214 -0.1128 -0.5377 -0.0920 15328TIP3 H116883 3.155 0.160 5.120 1.9773 -0.6866 -0.5092 15328TIP3 H216884 3.252 0.212 5.224 -1.2769 1.0730 1.8306 15329TIP3 OH216885 8.680 5.405 1.658 0.5478 -0.5787 0.8161 15329TIP3 H116886 8.607 5.363 1.612 -0.2868 2.2959 -0.6923 15329TIP3 H216887 8.736 5.332 1.685 -0.4750 -2.6273 -2.1318 15330TIP3 OH216888 4.153 11.414 11.127 -0.0006 0.2672 -0.3713 15330TIP3 H116889 4.246 11.434 11.117 0.0572 0.0318 -0.3088 15330TIP3 H216890 4.113 11.448 11.047 0.5755 -2.3116 -1.8762 15331TIP3 OH216891 2.177 8.755 0.806 -0.2368 0.1882 -0.0523 15331TIP3 H116892 2.110 8.815 0.773 -0.8327 -0.9201 -0.9197 15331TIP3 H216893 2.142 8.668 0.788 0.4545 -0.4446 1.4973 15332TIP3 OH216894 8.752 4.346 0.439 0.5508 -0.6835 -0.4936 15332TIP3 H116895 8.712 4.269 0.480 -3.3718 1.8158 0.8888 15332TIP3 H216896 8.725 4.341 0.347 0.0012 -0.7619 -0.3300 15333TIP3 OH216897 6.527 6.679 4.993 0.0887 0.0986 0.6792 15333TIP3 H116898 6.471 6.602 5.006 -0.4343 0.4154 0.3454 15333TIP3 H216899 6.545 6.711 5.082 -0.7002 0.3028 0.7689 15334TIP3 OH216900 5.772 4.547 13.492 -1.0653 -0.1992 0.5495 15334TIP3 H116901 5.725 4.469 13.520 -2.2738 0.0890 -0.5931 15334TIP3 H216902 5.703 4.613 13.478 -0.2856 0.4032 -0.6168 15335TIP3 OH216903 6.605 9.139 2.239 -0.1993 0.1309 -0.1363 15335TIP3 H116904 6.515 9.142 2.205 -0.3579 -0.2103 0.2354 15335TIP3 H216905 6.604 9.198 2.314 -0.3437 -0.5005 0.3742 15336TIP3 OH216906 4.768 3.272 0.601 -0.1342 0.7087 -0.1177 15336TIP3 H116907 4.767 3.320 0.518 2.1105 0.1832 -0.5096 15336TIP3 H216908 4.860 3.267 0.625 -0.2861 -2.7161 0.2627 15337TIP3 OH216909 4.414 7.608 14.838 -0.0527 -0.1626 -0.3657 15337TIP3 H116910 4.376 7.539 14.892 -0.7212 0.8299 0.4666 15337TIP3 H216911 4.505 7.613 14.867 -0.6178 0.9591 1.3547 15338TIP3 OH216912 10.566 7.370 13.267 0.6450 -0.6215 -0.2482 15338TIP3 H116913 10.481 7.404 13.297 1.1880 1.5500 -0.9195 15338TIP3 H216914 10.613 7.347 13.346 -0.1936 -0.8618 0.1897 15339TIP3 OH216915 9.562 0.388 14.597 -0.3423 0.0970 0.1677 15339TIP3 H116916 9.599 0.357 14.680 -0.4524 -2.1264 -0.5384 15339TIP3 H216917 9.634 0.382 14.535 -0.8345 -0.4356 -0.3677 15340TIP3 OH216918 10.439 1.764 13.714 -0.0934 0.4115 -1.3099 15340TIP3 H116919 10.440 1.743 13.807 1.0949 3.7189 -0.4452 15340TIP3 H216920 10.349 1.793 13.697 0.0716 1.2761 -0.7676 15341TIP3 OH216921 7.209 10.568 10.497 0.1814 -0.3190 0.1815 15341TIP3 H116922 7.206 10.476 10.470 4.1060 -0.7579 0.5672 15341TIP3 H216923 7.171 10.569 10.584 2.8459 -2.3577 1.5343 15342TIP3 OH216924 4.492 10.820 12.738 0.0839 0.0919 0.3608 15342TIP3 H116925 4.577 10.861 12.754 -0.2196 0.5039 0.9702 15342TIP3 H216926 4.445 10.830 12.821 -0.6773 0.1644 -0.0748 15343TIP3 OH216927 10.981 8.523 12.834 -0.7555 -0.3285 -0.5412 15343TIP3 H116928 10.926 8.525 12.912 -0.5994 -2.1018 -0.3490 15343TIP3 H216929 11.036 8.601 12.841 -1.1617 -0.1453 0.8196 15344TIP3 OH216930 9.361 3.647 11.538 -0.5798 0.3773 -0.1253 15344TIP3 H116931 9.432 3.592 11.572 0.1059 -0.2199 -2.3515 15344TIP3 H216932 9.399 3.734 11.531 -1.0652 0.7594 1.5637 15345TIP3 OH216933 5.948 2.326 14.792 0.0143 0.4225 -0.0838 15345TIP3 H116934 5.854 2.310 14.794 0.1166 -0.1312 1.5348 15345TIP3 H216935 5.972 2.342 14.883 1.2058 2.3348 -0.6747 15346TIP3 OH216936 7.293 10.732 4.021 -0.0153 0.3432 -0.6454 15346TIP3 H116937 7.290 10.818 3.980 -0.3425 0.7085 0.1212 15346TIP3 H216938 7.287 10.750 4.115 -0.3218 -0.5310 -0.4894 15347TIP3 OH216939 10.919 0.683 11.727 -0.3430 -0.1574 0.0487 15347TIP3 H116940 10.983 0.746 11.695 -0.7931 0.0211 -0.5107 15347TIP3 H216941 10.838 0.733 11.737 -0.0672 -0.0453 2.1371 15348TIP3 OH216942 3.596 0.317 4.147 -0.8564 0.3396 0.0681 15348TIP3 H116943 3.646 0.355 4.074 -1.0402 1.5651 0.5472 15348TIP3 H216944 3.511 0.294 4.109 -0.9747 1.0285 -0.1005 15349TIP3 OH216945 4.698 0.515 12.636 -0.2981 0.3869 -0.5192 15349TIP3 H116946 4.662 0.590 12.683 -0.1816 0.6571 -0.8577 15349TIP3 H216947 4.646 0.440 12.666 -1.2411 0.7922 -1.1093 15350TIP3 OH216948 6.821 5.249 2.102 -0.0428 0.7385 0.4638 15350TIP3 H116949 6.913 5.272 2.117 -0.3528 1.4259 1.3972 15350TIP3 H216950 6.773 5.328 2.126 -0.8837 0.3979 -0.0587 15351TIP3 OH216951 9.649 2.267 9.777 0.1948 -0.0865 -0.4473 15351TIP3 H116952 9.595 2.304 9.707 1.6392 1.1786 -0.9434 15351TIP3 H216953 9.650 2.173 9.759 0.6025 0.2106 -2.1973 15352TIP3 OH216954 1.479 11.440 11.598 -0.2534 0.1565 0.5159 15352TIP3 H116955 1.507 11.518 11.551 -0.8884 -1.0398 -2.0284 15352TIP3 H216956 1.553 11.418 11.655 1.9672 -0.0384 -2.2377 15353TIP3 OH216957 10.706 7.708 9.626 -0.5368 0.2853 -0.6163 15353TIP3 H116958 10.700 7.755 9.709 0.3941 -0.6451 -0.0061 15353TIP3 H216959 10.768 7.759 9.574 0.1700 -0.0268 -0.1016 15354TIP3 OH216960 8.404 4.758 14.331 0.4312 -0.6269 -0.6121 15354TIP3 H116961 8.367 4.760 14.243 -0.5630 1.1992 -0.2033 15354TIP3 H216962 8.471 4.826 14.330 -0.1056 -0.0665 0.2385 15355TIP3 OH216963 2.872 3.756 0.594 0.2048 0.1883 -0.0296 15355TIP3 H116964 2.836 3.805 0.667 -1.2848 0.6292 -1.0052 15355TIP3 H216965 2.836 3.668 0.604 0.3499 0.1344 0.0138 15356TIP3 OH216966 0.653 5.156 13.155 0.2211 -0.3046 0.1254 15356TIP3 H116967 0.654 5.085 13.219 1.2878 -0.9806 -0.6155 15356TIP3 H216968 0.627 5.233 13.206 1.2006 -0.7907 1.4153 15357TIP3 OH216969 3.444 0.093 2.551 -0.1509 -0.0019 -0.3067 15357TIP3 H116970 3.502 0.081 2.476 0.9229 -1.7688 0.7356 15357TIP3 H216971 3.444 0.008 2.595 -0.8674 0.9411 1.6197 15358TIP3 OH216972 3.019 5.350 14.710 -0.1142 -0.1418 -0.0271 15358TIP3 H116973 2.931 5.348 14.670 -1.4166 1.1750 2.5633 15358TIP3 H216974 3.021 5.271 14.764 -0.2379 0.5143 0.9425 15359TIP3 OH216975 5.668 1.500 13.229 0.3109 0.1973 0.0053 15359TIP3 H116976 5.684 1.594 13.242 -0.2696 0.4224 -0.7801 15359TIP3 H216977 5.611 1.497 13.153 1.7449 -0.9078 -1.0672 15360TIP3 OH216978 3.416 8.868 0.223 -0.4917 -0.4232 0.4708 15360TIP3 H116979 3.406 8.870 0.128 -0.8503 -0.2069 0.5131 15360TIP3 H216980 3.493 8.923 0.240 -0.6727 -0.1237 0.3350 15361TIP3 OH216981 0.537 8.157 12.575 0.0149 -0.1080 0.2535 15361TIP3 H116982 0.534 8.246 12.609 2.3203 -0.4946 1.7265 15361TIP3 H216983 0.602 8.113 12.630 -0.9256 -2.6644 -0.5419 15362TIP3 OH216984 0.866 7.685 6.463 0.8520 -0.1879 -0.2132 15362TIP3 H116985 0.893 7.725 6.546 -1.2290 2.4775 -0.6886 15362TIP3 H216986 0.777 7.653 6.480 1.4648 -2.2647 -0.6603 15363TIP3 OH216987 3.041 0.518 12.594 -0.2212 -0.7433 0.2117 15363TIP3 H116988 2.958 0.496 12.635 -0.0736 -2.1717 -0.1751 15363TIP3 H216989 3.029 0.605 12.558 -1.1661 -0.4843 1.1281 15364TIP3 OH216990 12.056 6.557 0.609 0.3333 0.0366 0.4784 15364TIP3 H116991 12.103 6.619 0.553 0.8924 1.0690 2.0227 15364TIP3 H216992 12.107 6.476 0.602 1.0488 0.4806 0.3672 15365TIP3 OH216993 0.124 4.959 10.986 -0.0421 -0.4636 -0.5176 15365TIP3 H116994 0.201 5.001 11.025 0.2934 0.6291 -2.2301 15365TIP3 H216995 0.157 4.922 10.903 -1.2561 -0.3817 -1.0555 15366TIP3 OH216996 0.621 5.725 3.518 0.1563 0.0540 -0.5539 15366TIP3 H116997 0.655 5.710 3.430 -1.3771 -0.3509 -1.1152 15366TIP3 H216998 0.543 5.780 3.505 -0.3338 -0.3512 0.4986 15367TIP3 OH216999 6.781 9.619 2.525 0.5835 0.0301 0.5630 15367TIP3 H117000 6.793 9.525 2.535 -1.3471 -0.3558 -0.3595 15367TIP3 H217001 6.777 9.652 2.615 -2.0473 -1.2955 1.0260 15368TIP3 OH217002 10.682 11.696 2.559 -0.6123 -0.1073 -0.2343 15368TIP3 H117003 10.707 11.723 2.471 0.2633 -0.1984 -0.0204 15368TIP3 H217004 10.587 11.690 2.556 -0.5423 -0.8614 -1.3893 15369TIP3 OH217005 3.364 0.284 10.403 0.4874 -0.1627 -0.1169 15369TIP3 H117006 3.353 0.367 10.449 1.4249 -0.9618 1.6450 15369TIP3 H217007 3.456 0.283 10.376 0.4402 -0.5466 -0.2794 15370TIP3 OH217008 11.079 1.674 4.991 -0.5326 0.1892 -0.3900 15370TIP3 H117009 11.100 1.682 5.084 -0.9883 -1.5425 -0.1025 15370TIP3 H217010 10.984 1.679 4.987 -0.5279 -0.0114 -0.7403 15371TIP3 OH217011 9.217 6.737 11.150 -0.2726 -0.4722 -0.4418 15371TIP3 H117012 9.157 6.782 11.209 1.7005 0.0224 1.3053 15371TIP3 H217013 9.207 6.644 11.171 -1.4745 -0.5523 -1.2536 15372TIP3 OH217014 7.394 5.219 0.546 -0.2543 0.0104 -0.4274 15372TIP3 H117015 7.463 5.173 0.497 0.3837 0.4639 0.0290 15372TIP3 H217016 7.312 5.184 0.511 0.2130 -1.3169 -0.2413 15373TIP3 OH217017 2.679 7.317 0.258 -0.2394 0.7066 0.0725 15373TIP3 H117018 2.730 7.263 0.318 -0.4734 0.3464 -0.0522 15373TIP3 H217019 2.658 7.259 0.185 0.8847 1.4080 -0.8435 15374TIP3 OH217020 9.100 3.356 14.793 0.0132 0.7056 0.5405 15374TIP3 H117021 9.081 3.349 14.886 0.7283 0.3459 0.6710 15374TIP3 H217022 9.194 3.336 14.786 -0.2769 -0.4515 -0.3723 15375TIP3 OH217023 12.045 10.992 5.208 -0.3152 0.2281 0.3448 15375TIP3 H117024 0.015 11.003 5.192 -0.3936 -0.3739 -0.6103 15375TIP3 H217025 12.027 10.902 5.181 -1.3388 0.6137 -0.3075 15376TIP3 OH217026 11.049 0.122 2.876 -0.1838 -0.0126 -0.2327 15376TIP3 H117027 11.123 0.062 2.868 -0.2914 -0.1826 0.0549 15376TIP3 H217028 11.075 0.184 2.944 -0.2302 0.0390 -0.2617 15377TIP3 OH217029 0.907 3.943 3.283 0.1147 -0.5349 0.2063 15377TIP3 H117030 0.937 4.033 3.292 1.4445 -1.0746 1.4462 15377TIP3 H217031 0.825 3.950 3.234 -0.4861 1.4637 1.4067 15378TIP3 OH217032 7.927 5.990 3.728 0.0060 0.0462 0.2462 15378TIP3 H117033 7.953 5.960 3.642 0.1289 0.1783 0.2374 15378TIP3 H217034 8.009 6.003 3.776 0.1847 3.3077 -0.7138 15379TIP3 OH217035 5.208 11.297 13.960 -0.1328 -0.1506 -0.5130 15379TIP3 H117036 5.133 11.256 13.917 -1.7663 1.5665 0.5883 15379TIP3 H217037 5.184 11.302 14.052 1.1331 0.8601 -0.2031 15380TIP3 OH217038 1.580 6.593 6.403 0.2426 -0.0787 -0.0054 15380TIP3 H117039 1.570 6.571 6.495 -0.1686 0.4267 0.0715 15380TIP3 H217040 1.657 6.544 6.375 -1.4895 -2.9055 -0.2299 15381TIP3 OH217041 10.803 7.936 4.654 0.0975 0.4764 -0.3362 15381TIP3 H117042 10.737 7.955 4.721 0.5243 -0.5615 0.3986 15381TIP3 H217043 10.885 7.970 4.691 0.0702 1.3518 -1.0497 15382TIP3 OH217044 10.631 10.735 12.616 0.5114 -0.0722 -0.0339 15382TIP3 H117045 10.593 10.671 12.556 -0.6594 -0.5594 1.1681 15382TIP3 H217046 10.725 10.719 12.610 0.3105 -1.2084 -0.5408 15383TIP3 OH217047 0.771 7.452 10.631 -0.3088 0.3596 -0.4412 15383TIP3 H117048 0.827 7.502 10.572 1.9234 -1.0433 0.3510 15383TIP3 H217049 0.776 7.362 10.598 0.2096 -0.2765 1.2576 15384TIP3 OH217050 1.664 0.571 1.288 0.1967 -0.3746 0.4779 15384TIP3 H117051 1.749 0.543 1.255 1.6165 0.2084 3.2799 15384TIP3 H217052 1.634 0.497 1.342 0.0525 0.2909 1.3283 15385TIP3 OH217053 5.129 5.097 12.870 0.5695 0.4942 -0.2110 15385TIP3 H117054 5.059 5.057 12.819 2.5710 -1.6184 -1.4963 15385TIP3 H217055 5.153 5.030 12.934 1.1430 1.3422 0.4878 15386TIP3 OH217056 6.846 3.455 13.641 -0.2005 0.4645 0.3275 15386TIP3 H117057 6.765 3.403 13.650 0.9291 -1.3018 0.8659 15386TIP3 H217058 6.875 3.470 13.731 -0.2909 1.7430 0.1626 15387TIP3 OH217059 2.756 10.281 6.020 0.1199 -0.7068 -0.1429 15387TIP3 H117060 2.844 10.265 6.053 0.3201 -0.5469 -0.5857 15387TIP3 H217061 2.765 10.274 5.925 -0.3959 -0.9392 -0.1784 15388TIP3 OH217062 0.575 8.297 13.557 -0.6529 -0.0557 0.1681 15388TIP3 H117063 0.506 8.303 13.623 0.6441 2.2374 1.4292 15388TIP3 H217064 0.609 8.208 13.566 -3.6353 -1.3978 -0.7920 15389TIP3 OH217065 9.298 8.278 13.437 -0.1606 -0.0569 -0.7650 15389TIP3 H117066 9.392 8.262 13.442 -0.2963 -1.1203 -1.1582 15389TIP3 H217067 9.259 8.190 13.430 -1.1644 0.3723 -0.8120 15390TIP3 OH217068 8.879 0.877 14.933 -0.2001 -0.2904 -0.7731 15390TIP3 H117069 8.902 0.837 15.018 -1.2936 2.1382 0.7679 15390TIP3 H217070 8.955 0.931 14.911 -0.7224 0.6789 -0.2607 15391TIP3 OH217071 8.618 8.899 9.708 0.2977 -0.3209 0.2528 15391TIP3 H117072 8.685 8.947 9.660 -0.1051 0.2569 0.2554 15391TIP3 H217073 8.651 8.894 9.798 0.0300 0.5709 0.4111 15392TIP3 OH217074 11.906 10.308 15.264 -0.0583 -0.6401 0.1169 15392TIP3 H117075 11.880 10.246 15.333 1.4618 -0.7585 0.6145 15392TIP3 H217076 11.950 10.253 15.199 -0.7630 -0.4042 -0.5709 15393TIP3 OH217077 2.561 6.945 15.317 0.3124 0.1856 -0.6390 15393TIP3 H117078 2.577 6.856 15.349 0.6228 0.2836 -0.5168 15393TIP3 H217079 2.581 6.941 15.223 -1.4074 -0.3056 -1.0233 15394TIP3 OH217080 2.618 10.329 5.495 -0.4729 0.5671 -0.1518 15394TIP3 H117081 2.653 10.368 5.575 -1.7000 -0.9117 1.1719 15394TIP3 H217082 2.550 10.391 5.466 -1.2572 0.2683 0.9794 15395TIP3 OH217083 0.186 10.510 14.207 0.4983 -0.2789 -0.6639 15395TIP3 H117084 0.152 10.420 14.210 -3.2090 0.9658 -0.1486 15395TIP3 H217085 0.213 10.521 14.116 -1.4460 -1.2161 -1.4420 15396TIP3 OH217086 2.481 7.911 2.685 0.3177 0.1230 0.5486 15396TIP3 H117087 2.562 7.946 2.722 0.0895 -0.2381 1.4143 15396TIP3 H217088 2.481 7.819 2.711 -0.1492 0.0054 0.1475 15397TIP3 OH217089 10.619 9.054 12.327 0.0636 0.0902 -0.6408 15397TIP3 H117090 10.617 8.959 12.338 -1.6009 -0.0318 -1.5366 15397TIP3 H217091 10.680 9.086 12.393 0.2202 -1.5599 0.0423 15398TIP3 OH217092 5.267 7.210 0.026 0.5369 0.3088 0.0082 15398TIP3 H117093 5.290 7.121 0.052 -1.9113 -0.8093 -1.3288 15398TIP3 H217094 5.219 7.246 0.101 -0.1156 -0.2198 -0.1436 15399TIP3 OH217095 5.235 4.121 11.853 0.0002 -0.2523 0.1641 15399TIP3 H117096 5.141 4.112 11.870 0.1537 -0.6627 0.8304 15399TIP3 H217097 5.262 4.033 11.825 0.3178 -0.3147 0.6576 15400TIP3 OH217098 10.487 5.269 12.538 0.2059 -0.2806 0.6246 15400TIP3 H117099 10.455 5.251 12.626 0.7262 -0.3554 0.8034 15400TIP3 H217100 10.557 5.333 12.550 1.1918 -1.2854 0.4111 15401TIP3 OH217101 7.583 3.707 1.063 0.4740 -0.1216 0.2269 15401TIP3 H117102 7.662 3.659 1.040 0.2010 0.8618 -3.3627 15401TIP3 H217103 7.512 3.644 1.053 0.3809 0.2336 -1.8499 15402TIP3 OH217104 11.388 1.662 1.071 0.6839 0.0270 0.0881 15402TIP3 H117105 11.378 1.751 1.039 -0.1852 -0.3349 -0.6621 15402TIP3 H217106 11.322 1.611 1.025 1.2547 -1.0412 0.4025 15403TIP3 OH217107 6.701 5.796 1.452 0.3906 0.2902 -0.2158 15403TIP3 H117108 6.650 5.861 1.501 0.8674 0.4711 0.0518 15403TIP3 H217109 6.640 5.725 1.436 -0.6496 1.5216 -2.0324 15404TIP3 OH217110 0.012 8.215 4.968 -0.5989 0.1316 0.7476 15404TIP3 H117111 12.072 8.255 4.909 -0.1613 -0.6125 -0.2736 15404TIP3 H217112 12.100 8.127 4.984 0.0286 -0.2008 0.3646 15405TIP3 OH217113 3.663 2.751 15.206 0.3768 -0.4764 0.4461 15405TIP3 H117114 3.687 2.746 15.114 0.7916 1.6891 0.3920 15405TIP3 H217115 3.729 2.699 15.251 3.3116 2.5282 -0.0422 15406TIP3 OH217116 6.342 5.255 11.649 0.0609 0.1339 -0.0867 15406TIP3 H117117 6.399 5.289 11.717 1.2167 -2.5018 0.3807 15406TIP3 H217118 6.372 5.297 11.569 1.8593 -0.2354 0.3509 15407TIP3 OH217119 4.782 2.825 12.911 -0.4365 0.7002 1.0062 15407TIP3 H117120 4.717 2.767 12.950 0.1399 -2.3065 -2.0065 15407TIP3 H217121 4.866 2.784 12.930 0.2218 1.8580 0.7433 15408TIP3 OH217122 2.333 10.663 5.736 -0.2047 -0.0186 0.0831 15408TIP3 H117123 2.373 10.694 5.817 0.0451 0.3395 -0.1723 15408TIP3 H217124 2.357 10.570 5.731 2.3493 0.6072 -1.0554 15409TIP3 OH217125 10.742 1.082 14.784 0.4116 0.4395 0.2487 15409TIP3 H117126 10.683 1.031 14.839 1.2132 0.2076 0.9025 15409TIP3 H217127 10.745 1.035 14.701 -0.7458 0.7517 0.0133 15410TIP3 OH217128 4.218 5.963 14.110 0.3598 -0.4733 -0.2492 15410TIP3 H117129 4.281 5.894 14.126 -1.0784 -1.8746 -0.3213 15410TIP3 H217130 4.222 5.978 14.015 1.2169 0.1070 -0.1271 15411TIP3 OH217131 11.964 2.826 4.316 0.2839 -0.6131 -0.3005 15411TIP3 H117132 12.050 2.864 4.301 0.7741 -1.4451 0.3174 15411TIP3 H217133 11.932 2.804 4.228 0.1267 0.8727 -0.6433 15412TIP3 OH217134 5.948 9.579 10.616 0.4124 0.1404 0.5374 15412TIP3 H117135 5.913 9.643 10.678 -1.8052 0.0039 -0.4650 15412TIP3 H217136 5.919 9.495 10.650 -0.6267 0.0469 -0.4896 15413TIP3 OH217137 11.738 4.138 10.442 -0.3149 0.1229 0.3365 15413TIP3 H117138 11.721 4.047 10.465 0.2229 0.0925 0.6179 15413TIP3 H217139 11.828 4.139 10.410 -0.4740 0.4745 -0.1226 15414TIP3 OH217140 4.007 9.392 12.698 0.5412 0.3309 -0.6436 15414TIP3 H117141 4.087 9.364 12.654 0.7178 -0.1328 -0.0472 15414TIP3 H217142 3.936 9.359 12.642 0.7632 -0.1044 -0.6751 15415TIP3 OH217143 3.696 7.378 11.462 0.0238 -0.1768 0.3504 15415TIP3 H117144 3.750 7.445 11.503 -1.3284 2.0818 -1.3378 15415TIP3 H217145 3.627 7.360 11.525 0.2833 0.1634 0.7326 15416TIP3 OH217146 5.981 4.435 11.258 0.1471 0.0440 -0.7912 15416TIP3 H117147 5.966 4.355 11.309 1.3597 0.4526 0.2727 15416TIP3 H217148 6.015 4.404 11.174 1.2433 -0.5717 -0.1546 15417TIP3 OH217149 2.115 9.518 6.216 0.2239 0.2337 -0.0441 15417TIP3 H117150 2.039 9.569 6.246 0.1653 0.5973 -0.8011 15417TIP3 H217151 2.085 9.427 6.217 -0.4365 0.4294 -0.9514 15418TIP3 OH217152 3.377 0.676 0.650 0.9578 0.4237 -0.3695 15418TIP3 H117153 3.288 0.673 0.615 0.9497 -1.4388 -0.3171 15418TIP3 H217154 3.366 0.695 0.743 0.5681 -0.1894 -0.2845 15419TIP3 OH217155 11.415 10.419 3.141 0.2422 -0.4695 0.1191 15419TIP3 H117156 11.383 10.332 3.118 -0.8928 0.1980 -0.9289 15419TIP3 H217157 11.383 10.434 3.229 -0.1794 -0.8268 0.0296 15420TIP3 OH217158 10.313 5.954 3.709 -0.0024 0.3547 0.4214 15420TIP3 H117159 10.264 5.951 3.791 -0.6253 0.1334 0.0504 15420TIP3 H217160 10.250 5.989 3.645 0.1066 -0.5605 -0.2061 15421TIP3 OH217161 11.857 2.027 3.868 -0.2356 -0.0093 0.3844 15421TIP3 H117162 11.945 2.008 3.836 -0.9066 0.0930 -1.6360 15421TIP3 H217163 11.867 2.034 3.963 2.3626 2.2879 0.0535 15422TIP3 OH217164 6.119 11.422 10.454 -0.0206 0.5778 0.0666 15422TIP3 H117165 6.115 11.393 10.545 1.2039 -1.1688 -0.3859 15422TIP3 H217166 6.195 11.376 10.417 -0.5370 1.1663 -1.8589 15423TIP3 OH217167 0.612 2.482 10.953 0.0329 0.0806 0.8182 15423TIP3 H117168 0.548 2.549 10.930 0.3751 0.1395 0.0048 15423TIP3 H217169 0.692 2.509 10.909 0.1090 -0.9847 0.2565 15424TIP3 OH217170 11.164 2.413 5.433 -0.6479 -0.1792 0.3504 15424TIP3 H117171 11.244 2.432 5.383 -0.2877 -0.3843 0.8424 15424TIP3 H217172 11.191 2.348 5.498 -1.4196 -0.9299 -0.0552 15425TIP3 OH217173 11.214 4.111 5.541 0.1395 -0.2220 -0.6410 15425TIP3 H117174 11.163 4.044 5.587 1.6883 -0.6720 0.4944 15425TIP3 H217175 11.163 4.192 5.551 -0.9110 -0.8679 -0.5692 15426TIP3 OH217176 1.614 0.294 11.713 -0.1644 -0.5134 -0.5111 15426TIP3 H117177 1.585 0.269 11.625 -0.2731 -1.4008 -0.2386 15426TIP3 H217178 1.537 0.278 11.768 -0.5483 1.3603 -0.4527 15427TIP3 OH217179 8.442 10.786 11.396 0.6089 0.2112 -0.2623 15427TIP3 H117180 8.477 10.697 11.404 -1.2147 -0.4139 2.0625 15427TIP3 H217181 8.413 10.808 11.485 0.7551 3.0620 -0.8246 15428TIP3 OH217182 5.460 3.248 12.353 -0.0945 0.2056 -0.7390 15428TIP3 H117183 5.513 3.320 12.319 1.0745 -0.1637 0.2186 15428TIP3 H217184 5.386 3.290 12.396 0.5942 0.8486 -0.1602 15429TIP3 OH217185 7.412 10.985 13.743 0.2490 0.5211 -0.0216 15429TIP3 H117186 7.383 11.030 13.664 1.1725 -0.9153 -1.2164 15429TIP3 H217187 7.346 11.009 13.809 0.2408 2.8895 -0.7978 15430TIP3 OH217188 1.725 7.441 5.143 -0.5162 -0.1695 -0.1098 15430TIP3 H117189 1.786 7.367 5.146 0.5924 0.6652 -0.9449 15430TIP3 H217190 1.674 7.427 5.063 -1.8815 -1.1936 0.9138 15431TIP3 OH217191 2.543 0.870 0.325 -0.4491 0.5749 0.2335 15431TIP3 H117192 2.449 0.879 0.310 -0.8949 -0.6201 1.9942 15431TIP3 H217193 2.556 0.777 0.343 1.2974 0.4900 -1.2060 15432TIP3 OH217194 3.988 0.999 3.012 0.3342 -0.8842 0.0714 15432TIP3 H117195 4.037 0.966 3.087 3.2779 1.6939 -0.4829 15432TIP3 H217196 3.981 1.093 3.028 -1.4361 -0.6774 -1.5946 15433TIP3 OH217197 6.286 10.282 3.865 0.1678 -0.1459 -0.3024 15433TIP3 H117198 6.290 10.197 3.819 -1.0606 0.0932 -0.8797 15433TIP3 H217199 6.289 10.347 3.795 -2.8370 0.2158 -0.2039 15434TIP3 OH217200 0.856 1.975 13.574 -0.1793 -0.1863 -0.1360 15434TIP3 H117201 0.931 2.028 13.602 -0.7882 -0.3156 1.9010 15434TIP3 H217202 0.894 1.894 13.543 0.5421 -0.4083 1.2573 15435TIP3 OH217203 5.903 5.460 1.050 0.4313 0.1618 -0.1101 15435TIP3 H117204 5.826 5.439 1.102 0.8010 -1.5870 -0.2016 15435TIP3 H217205 5.868 5.490 0.966 -0.1510 0.2763 0.1699 15436TIP3 OH217206 11.470 10.117 3.879 -0.3233 0.5151 0.6804 15436TIP3 H117207 11.522 10.087 3.805 -1.1951 -1.4157 0.7869 15436TIP3 H217208 11.405 10.176 3.840 -1.4659 -1.3098 -0.3316 15437TIP3 OH217209 4.322 2.927 0.997 0.0872 0.2538 -0.2750 15437TIP3 H117210 4.391 2.865 1.020 1.1726 1.3849 -0.3848 15437TIP3 H217211 4.254 2.874 0.956 0.7652 -0.9213 0.0894 15438TIP3 OH217212 10.288 6.185 14.276 -0.5288 -0.0378 0.4999 15438TIP3 H117213 10.249 6.099 14.259 -1.7978 0.7591 -0.9533 15438TIP3 H217214 10.224 6.247 14.241 1.3098 1.4241 -0.4419 15439TIP3 OH217215 0.663 4.060 13.498 -0.0613 0.5058 -0.0562 15439TIP3 H117216 0.645 4.108 13.417 -0.2605 3.3051 1.5207 15439TIP3 H217217 0.578 4.053 13.541 0.3866 1.3654 1.0377 15440TIP3 OH217218 6.443 10.786 0.154 0.1037 -0.4200 0.1467 15440TIP3 H117219 6.511 10.839 0.195 0.1433 -0.8559 0.6478 15440TIP3 H217220 6.466 10.696 0.175 -1.4908 -0.5160 1.7365 15441TIP3 OH217221 9.381 10.623 12.963 -0.5455 0.1140 0.5136 15441TIP3 H117222 9.467 10.613 12.921 -0.3461 -2.7334 1.3818 15441TIP3 H217223 9.386 10.708 13.006 2.8073 -0.8623 2.4698 15442TIP3 OH217224 10.854 0.052 11.981 0.3818 -0.5887 0.7217 15442TIP3 H117225 10.935 0.101 11.967 0.8393 -1.1252 1.4044 15442TIP3 H217226 10.786 0.118 11.982 0.5220 -0.3248 -1.9898 15443TIP3 OH217227 5.255 10.037 0.087 0.2985 -0.2689 -0.2309 15443TIP3 H117228 5.288 10.017 15.460 1.6056 -0.0522 0.1965 15443TIP3 H217229 5.298 9.973 0.144 -1.8438 -1.5396 0.0699 15444TIP3 OH217230 10.070 9.547 10.751 0.2695 0.0975 -0.2805 15444TIP3 H117231 10.015 9.616 10.789 1.3731 1.4681 -1.1160 15444TIP3 H217232 10.118 9.590 10.680 0.1816 -1.7930 -1.5529 15445TIP3 OH217233 1.431 9.422 5.233 0.7814 0.4068 0.0417 15445TIP3 H117234 1.497 9.378 5.179 1.0705 2.4474 -1.3608 15445TIP3 H217235 1.384 9.478 5.172 -0.9933 0.4525 1.3922 15446TIP3 OH217236 9.468 3.068 12.392 0.1080 -0.0322 0.1968 15446TIP3 H117237 9.486 2.977 12.368 -0.1337 0.0561 -0.3089 15446TIP3 H217238 9.553 3.111 12.384 0.0427 -0.0161 -0.4377 15447TIP3 OH217239 0.251 5.709 1.135 0.2398 -0.0038 -0.2597 15447TIP3 H117240 0.219 5.794 1.167 1.8468 0.4336 0.2414 15447TIP3 H217241 0.315 5.730 1.068 0.4462 -0.8357 -0.3388 15448TIP3 OH217242 5.436 0.090 2.079 0.5021 -0.0743 -0.3614 15448TIP3 H117243 5.479 0.145 2.144 -1.1480 0.7857 0.0563 15448TIP3 H217244 5.359 0.056 2.124 -0.3962 0.1168 -1.7031 15449TIP3 OH217245 4.355 3.465 1.893 0.3600 0.0866 -0.4123 15449TIP3 H117246 4.421 3.402 1.920 0.0446 0.5126 1.5119 15449TIP3 H217247 4.392 3.550 1.914 0.4818 0.5436 -2.3070 15450TIP3 OH217248 6.071 9.761 2.816 -0.0129 0.3523 0.0082 15450TIP3 H117249 6.154 9.724 2.845 0.2998 1.4187 0.5347 15450TIP3 H217250 6.053 9.718 2.732 0.6927 -0.4233 0.2446 15451TIP3 OH217251 4.218 4.007 12.086 0.1449 -0.5193 -0.0444 15451TIP3 H117252 4.160 4.083 12.089 1.3974 0.4254 1.5350 15451TIP3 H217253 4.282 4.028 12.018 -0.6936 -1.0981 -1.0428 15452TIP3 OH217254 10.198 7.384 10.471 -0.1118 0.1767 -0.6329 15452TIP3 H117255 10.282 7.418 10.502 -0.4520 1.0054 -0.5924 15452TIP3 H217256 10.172 7.322 10.539 0.8035 -0.6384 -1.0021 15453TIP3 OH217257 5.291 9.583 11.861 0.2076 -0.7829 -0.4097 15453TIP3 H117258 5.208 9.605 11.819 -0.2667 0.2265 0.9755 15453TIP3 H217259 5.307 9.656 11.921 1.2249 -1.8049 0.6003 15454TIP3 OH217260 9.265 2.913 13.742 0.4849 0.4071 -0.1622 15454TIP3 H117261 9.229 2.826 13.728 1.0306 0.2644 -0.7546 15454TIP3 H217262 9.357 2.898 13.764 0.7766 0.8520 -1.0118 15455TIP3 OH217263 12.017 3.271 12.043 0.4122 -0.1060 -0.3082 15455TIP3 H117264 12.107 3.302 12.031 1.2400 -1.2686 2.2070 15455TIP3 H217265 11.971 3.346 12.082 1.0347 -0.2959 0.8559 15456TIP3 OH217266 4.966 11.456 12.158 -0.2191 0.4663 0.4392 15456TIP3 H117267 4.889 11.477 12.212 0.2651 0.7901 1.0162 15456TIP3 H217268 5.036 11.441 12.222 0.1298 -0.1026 -0.0732 15457TIP3 OH217269 0.858 11.235 3.413 -0.0642 0.1015 -0.0136 15457TIP3 H117270 0.770 11.265 3.437 0.3198 1.3554 -0.1019 15457TIP3 H217271 0.915 11.274 3.478 0.2391 -2.7907 1.6283 15458TIP3 OH217272 9.567 2.277 13.179 -0.1133 -0.0773 0.0156 15458TIP3 H117273 9.640 2.290 13.241 -1.0042 1.5941 0.7743 15458TIP3 H217274 9.489 2.284 13.233 -0.8803 -0.1857 -1.0591 15459TIP3 OH217275 5.375 6.132 1.187 -0.2086 0.5577 -0.8464 15459TIP3 H117276 5.311 6.203 1.185 -1.1983 -0.0805 2.2932 15459TIP3 H217277 5.353 6.082 1.266 3.6970 -0.1323 0.0110 15460TIP3 OH217278 4.665 4.438 11.471 -0.1179 0.0379 0.8970 15460TIP3 H117279 4.756 4.425 11.497 0.3733 -0.7395 -1.0222 15460TIP3 H217280 4.668 4.512 11.409 -0.3658 -1.4302 -0.9747 15461TIP3 OH217281 0.547 7.643 2.671 -0.3093 0.2497 -0.6984 15461TIP3 H117282 0.549 7.567 2.613 0.8549 0.6546 -1.2232 15461TIP3 H217283 0.562 7.607 2.759 -0.2281 -0.1716 -0.8822 15462TIP3 OH217284 6.744 0.149 14.111 -0.7849 -0.5449 0.1178 15462TIP3 H117285 6.729 0.117 14.200 -0.7146 -1.3228 -0.1469 15462TIP3 H217286 6.839 0.148 14.101 -0.8270 -1.3572 -0.2829 15463TIP3 OH217287 10.763 2.119 3.965 0.2693 -0.4273 0.3484 15463TIP3 H117288 10.680 2.150 3.999 0.1814 1.2350 -1.2351 15463TIP3 H217289 10.739 2.057 3.896 0.3155 0.3987 -0.4206 15464TIP3 OH217290 11.536 6.216 2.173 1.0844 -0.1999 -0.9601 15464TIP3 H117291 11.591 6.175 2.240 0.9612 1.0507 -0.0618 15464TIP3 H217292 11.500 6.142 2.124 -0.1297 -1.2905 1.3598 15465TIP3 OH217293 0.816 1.576 10.440 0.5606 0.5184 0.5161 15465TIP3 H117294 0.727 1.543 10.429 0.7879 0.3760 -1.3126 15465TIP3 H217295 0.865 1.502 10.477 0.1954 0.1554 0.2830 15466TIP3 OH217296 3.058 10.649 14.116 -0.4680 1.0595 -0.5255 15466TIP3 H117297 2.978 10.630 14.067 -1.7101 0.7197 1.5323 15466TIP3 H217298 3.035 10.723 14.172 -0.1042 -0.3962 1.6914 15467TIP3 OH217299 8.637 12.057 1.964 -0.0945 0.3663 -0.5885 15467TIP3 H117300 8.594 12.021 2.042 0.2213 1.6171 0.1904 15467TIP3 H217301 8.565 12.086 1.908 -0.4589 -2.7327 -1.9668 15468TIP3 OH217302 10.699 4.494 4.495 -0.1066 -0.1917 -0.2476 15468TIP3 H117303 10.658 4.522 4.578 1.8688 0.8572 0.4280 15468TIP3 H217304 10.723 4.403 4.510 -1.2037 -0.5054 -0.2838 15469TIP3 OH217305 11.275 11.879 4.698 -0.4640 0.0785 -0.3180 15469TIP3 H117306 11.363 11.859 4.728 -0.5611 0.8163 0.5028 15469TIP3 H217307 11.284 11.962 4.651 -0.9223 0.8632 0.9341 15470TIP3 OH217308 8.474 4.650 11.582 0.7129 0.1725 0.2842 15470TIP3 H117309 8.417 4.717 11.619 -0.7774 -1.0283 0.2790 15470TIP3 H217310 8.486 4.676 11.491 0.5753 0.7118 0.4163 15471TIP3 OH217311 2.973 10.043 10.761 -0.5159 0.2859 0.1443 15471TIP3 H117312 2.976 9.949 10.775 3.4484 -0.0630 -1.6632 15471TIP3 H217313 3.042 10.078 10.818 1.1055 1.4124 -2.3542 15472TIP3 OH217314 7.044 6.862 13.766 -0.1715 0.7908 0.1027 15472TIP3 H117315 7.079 6.789 13.815 0.0533 0.4825 -0.5001 15472TIP3 H217316 6.972 6.824 13.715 0.4391 0.8107 -0.7966 15473TIP3 OH217317 2.016 5.949 1.420 0.2522 0.6676 0.3598 15473TIP3 H117318 1.951 5.879 1.424 0.1494 0.7679 0.4408 15473TIP3 H217319 1.966 6.027 1.398 0.0737 1.0763 2.0744 15474TIP3 OH217320 10.548 5.558 13.767 0.3738 0.7319 0.3255 15474TIP3 H117321 10.575 5.566 13.675 0.1159 -0.1812 0.1528 15474TIP3 H217322 10.456 5.532 13.762 0.6112 -0.2701 0.8063 15475TIP3 OH217323 5.264 10.677 4.337 -0.3434 -0.2130 -0.5063 15475TIP3 H117324 5.185 10.705 4.291 1.4741 2.7714 -2.1897 15475TIP3 H217325 5.270 10.735 4.413 1.3423 1.3309 -1.7203 15476TIP3 OH217326 6.324 3.546 12.648 -0.2170 -0.7170 0.4437 15476TIP3 H117327 6.237 3.539 12.686 -1.0179 -0.2736 -1.2387 15476TIP3 H217328 6.311 3.586 12.562 1.6329 -0.7082 0.1109 15477TIP3 OH217329 9.214 7.092 1.022 -0.2307 0.7765 -0.0004 15477TIP3 H117330 9.152 7.060 1.088 1.2284 -1.2356 0.4889 15477TIP3 H217331 9.169 7.078 0.939 -0.2661 -1.1319 0.3111 15478TIP3 OH217332 5.090 1.998 2.339 -0.4529 0.4394 0.4774 15478TIP3 H117333 5.036 2.070 2.307 0.5711 0.1605 -2.1014 15478TIP3 H217334 5.054 1.920 2.297 -0.3191 -0.2990 1.6758 15479TIP3 OH217335 5.597 5.553 1.599 -0.3874 -0.0398 -0.6518 15479TIP3 H117336 5.550 5.521 1.675 -1.2594 -0.8953 -1.5273 15479TIP3 H217337 5.683 5.578 1.633 -0.7646 -0.3842 0.6026 15480TIP3 OH217338 11.853 11.493 10.107 -0.2242 -0.0560 0.0669 15480TIP3 H117339 11.948 11.481 10.107 -0.5359 -3.4770 -0.5327 15480TIP3 H217340 11.817 11.405 10.100 -3.4773 1.2172 -1.4496 15481TIP3 OH217341 7.187 11.837 2.169 0.4877 0.1468 1.2893 15481TIP3 H117342 7.179 11.794 2.083 -2.6547 -0.2591 1.6626 15481TIP3 H217343 7.278 11.864 2.173 1.1787 -1.2990 -1.4719 15482TIP3 OH217344 8.969 4.977 13.456 -0.1900 0.4796 0.5566 15482TIP3 H117345 8.941 5.056 13.503 -0.4868 0.2349 0.7951 15482TIP3 H217346 8.908 4.970 13.383 -1.2057 -0.4391 1.4688 15483TIP3 OH217347 2.102 10.108 11.642 -0.0165 -0.0170 -0.0965 15483TIP3 H117348 2.179 10.063 11.606 -0.1396 0.2642 -0.7289 15483TIP3 H217349 2.068 10.160 11.569 0.0963 1.0817 0.6010 15484TIP3 OH217350 3.641 8.794 11.912 0.0882 -0.0781 -0.2245 15484TIP3 H117351 3.714 8.755 11.863 -1.8642 -1.2288 -2.3899 15484TIP3 H217352 3.570 8.801 11.849 -1.1680 2.7729 1.3101 15485TIP3 OH217353 3.792 10.972 1.741 -0.1415 0.0491 0.4115 15485TIP3 H117354 3.806 11.065 1.759 -0.5974 -0.2020 2.2617 15485TIP3 H217355 3.851 10.953 1.667 0.1492 1.7261 0.1665 15486TIP3 OH217356 10.932 0.851 3.502 0.0646 0.0469 0.6034 15486TIP3 H117357 10.874 0.776 3.517 -0.3951 -0.0263 -1.2295 15486TIP3 H217358 10.973 0.867 3.587 -0.8227 -1.4332 1.3648 15487TIP3 OH217359 8.656 11.763 10.154 -0.5736 -0.7229 0.0178 15487TIP3 H117360 8.571 11.800 10.132 -1.5810 -1.8493 1.8094 15487TIP3 H217361 8.642 11.669 10.159 1.0185 -1.0327 -0.5845 15488TIP3 OH217362 7.249 1.750 3.389 -0.2984 -0.2543 -0.0667 15488TIP3 H117363 7.273 1.731 3.479 0.6867 0.1805 -0.2278 15488TIP3 H217364 7.289 1.834 3.370 0.8309 -1.0380 -1.3875 15489TIP3 OH217365 8.093 4.476 5.235 0.6101 -1.4132 -0.5203 15489TIP3 H117366 8.187 4.458 5.238 0.3348 -3.7004 -2.1511 15489TIP3 H217367 8.053 4.394 5.264 -0.8977 -0.2971 0.6358 15490TIP3 OH217368 6.547 1.942 0.204 -0.6261 -0.2494 0.3270 15490TIP3 H117369 6.599 1.901 0.135 -1.0231 0.4737 -0.4161 15490TIP3 H217370 6.607 1.949 0.278 0.0688 -0.2424 -0.2248 15491TIP3 OH217371 1.163 8.446 10.473 0.6301 0.0501 0.4163 15491TIP3 H117372 1.171 8.369 10.528 -3.1135 -0.4777 0.4782 15491TIP3 H217373 1.129 8.413 10.390 -3.1856 1.6660 1.1542 15492TIP3 OH217374 7.936 9.332 11.924 0.0354 -0.8693 -0.1985 15492TIP3 H117375 7.962 9.295 11.839 0.5792 -0.3015 -0.2919 15492TIP3 H217376 7.906 9.420 11.903 -0.7065 -1.0440 0.0941 15493TIP3 OH217377 3.642 11.932 11.235 -0.0876 0.3410 0.1487 15493TIP3 H117378 3.697 11.993 11.284 -1.4313 2.3045 -0.6238 15493TIP3 H217379 3.688 11.918 11.152 -0.1828 1.0733 -0.0375 15494TIP3 OH217380 0.673 0.686 10.909 0.1065 -0.1702 -0.4476 15494TIP3 H117381 0.752 0.632 10.920 0.7013 0.6489 -0.5864 15494TIP3 H217382 0.699 0.773 10.941 -0.6142 0.2126 -0.8868 15495TIP3 OH217383 5.818 1.314 1.024 0.1533 -0.2142 -0.6890 15495TIP3 H117384 5.882 1.288 0.957 1.6064 0.0185 0.5551 15495TIP3 H217385 5.769 1.234 1.043 0.7306 -0.6458 -0.9739 15496TIP3 OH217386 0.388 5.900 4.857 -0.1404 -0.1620 -0.1570 15496TIP3 H117387 0.388 5.817 4.809 -1.7315 -0.5994 0.5577 15496TIP3 H217388 0.296 5.926 4.861 0.3149 1.6017 -0.2682 15497TIP3 OH217389 9.605 7.344 13.001 -0.1399 -0.1898 -0.6158 15497TIP3 H117390 9.516 7.378 12.994 0.0468 0.5173 0.2207 15497TIP3 H217391 9.657 7.402 12.946 -0.1619 -0.5113 -0.9835 15498TIP3 OH217392 6.085 4.335 4.040 -0.1522 -0.2186 -0.1840 15498TIP3 H117393 6.123 4.376 4.117 1.3063 -0.9702 -0.4806 15498TIP3 H217394 5.993 4.363 4.041 0.4445 1.9055 0.3699 15499TIP3 OH217395 2.874 5.371 11.147 0.5073 0.1997 0.3674 15499TIP3 H117396 2.812 5.365 11.074 0.2683 0.8925 0.5031 15499TIP3 H217397 2.829 5.425 11.212 0.4523 -0.9256 1.3125 15500TIP3 OH217398 3.228 6.022 13.206 0.0649 -0.2989 0.2181 15500TIP3 H117399 3.139 5.987 13.210 0.0233 -0.3805 -1.0613 15500TIP3 H217400 3.216 6.116 13.190 0.2044 -0.3797 -0.3765 15501TIP3 OH217401 10.380 11.637 15.391 0.3025 -0.1122 0.1089 15501TIP3 H117402 10.391 11.727 15.361 -1.8435 -0.3095 -1.5483 15501TIP3 H217403 10.465 11.595 15.376 1.1879 1.4926 0.4805 15502TIP3 OH217404 11.208 11.622 5.353 0.2502 -0.3940 0.1344 15502TIP3 H117405 11.199 11.579 5.438 0.7307 -0.2064 0.2841 15502TIP3 H217406 11.123 11.608 5.310 -0.1488 -0.1294 0.8082 15503TIP3 OH217407 2.327 2.815 1.855 -0.2982 -0.0048 -0.0036 15503TIP3 H117408 2.377 2.879 1.905 0.6825 0.1956 -1.1976 15503TIP3 H217409 2.241 2.814 1.897 -0.2606 1.9234 0.1939 15504TIP3 OH217410 10.564 10.881 2.109 -0.2438 0.4466 0.0723 15504TIP3 H117411 10.471 10.859 2.112 -0.0710 -0.7677 -1.7807 15504TIP3 H217412 10.584 10.887 2.015 1.8571 -0.7855 0.3840 15505TIP3 OH217413 11.014 11.210 5.525 -0.5736 -0.5387 0.0522 15505TIP3 H117414 11.104 11.197 5.554 -0.7837 -0.8942 0.5461 15505TIP3 H217415 10.973 11.124 5.534 -1.2299 -0.1626 0.7492 15506TIP3 OH217416 8.327 0.438 10.648 -0.4325 -0.0761 -0.3982 15506TIP3 H117417 8.258 0.464 10.586 -0.5309 0.6453 0.0087 15506TIP3 H217418 8.366 0.520 10.676 1.7044 -0.5247 -1.8303 15507TIP3 OH217419 10.592 4.699 2.110 -0.3894 -0.2776 0.3500 15507TIP3 H117420 10.625 4.770 2.055 0.5570 1.2601 2.7207 15507TIP3 H217421 10.668 4.642 2.123 -0.6221 -0.6578 0.0881 15508TIP3 OH217422 6.862 2.089 9.255 -0.0837 0.4450 0.2492 15508TIP3 H117423 6.872 2.151 9.327 0.3590 1.0222 -0.2937 15508TIP3 H217424 6.892 2.137 9.178 -4.4610 1.3580 -1.1077 15509TIP3 OH217425 8.133 8.195 11.995 0.2415 0.2038 0.1941 15509TIP3 H117426 8.218 8.193 12.038 -0.4245 1.4906 1.6524 15509TIP3 H217427 8.095 8.109 12.012 0.5565 0.2219 1.0151 15510TIP3 OH217428 11.771 11.950 1.409 -0.1849 -0.6083 0.9408 15510TIP3 H117429 11.829 11.993 1.472 -0.5096 0.3474 0.6049 15510TIP3 H217430 11.734 12.022 1.357 -1.6992 -1.1992 1.1596 15511TIP3 OH217431 5.987 4.486 2.057 -0.0874 0.3110 -0.4106 15511TIP3 H117432 5.918 4.543 2.022 -0.2895 0.3409 0.0302 15511TIP3 H217433 6.068 4.527 2.028 -0.2567 0.1196 -1.1752 15512TIP3 OH217434 6.867 7.309 13.786 0.0554 0.5260 -0.5552 15512TIP3 H117435 6.879 7.256 13.864 1.6029 1.8726 0.1707 15512TIP3 H217436 6.785 7.277 13.747 -0.4173 -0.5773 1.2657 15513TIP3 OH217437 4.107 11.773 4.939 0.7423 -0.5004 -0.0775 15513TIP3 H117438 4.080 11.862 4.918 0.3941 -1.1301 -2.6036 15513TIP3 H217439 4.040 11.717 4.898 0.8052 -1.9529 1.6614 15514TIP3 OH217440 10.618 8.054 13.148 -0.0951 0.4576 -0.2189 15514TIP3 H117441 10.648 7.988 13.211 -2.4129 1.7590 2.5035 15514TIP3 H217442 10.537 8.017 13.112 0.1841 0.5703 -0.9776 15515TIP3 OH217443 6.930 7.302 12.865 0.4910 0.5170 -0.5554 15515TIP3 H117444 6.967 7.271 12.948 -0.3897 -0.1566 -0.4071 15515TIP3 H217445 6.959 7.393 12.859 0.7163 0.5221 0.4066 15516TIP3 OH217446 2.402 4.796 13.524 0.1971 0.4416 -0.1605 15516TIP3 H117447 2.390 4.706 13.493 1.6501 0.1597 0.0247 15516TIP3 H217448 2.349 4.849 13.465 -2.5115 -0.7164 1.0924 15517TIP3 OH217449 5.007 11.177 12.336 0.1277 0.2924 0.5322 15517TIP3 H117450 5.024 11.085 12.357 -0.6370 -0.2481 -1.0582 15517TIP3 H217451 4.912 11.181 12.322 0.2814 1.1194 -0.3293 15518TIP3 OH217452 5.090 1.802 2.557 0.1314 -0.3710 -0.1495 15518TIP3 H117453 5.121 1.854 2.483 -1.5195 -0.6562 -1.0818 15518TIP3 H217454 5.169 1.760 2.591 1.2265 1.3095 -0.4813 15519TIP3 OH217455 8.090 6.593 12.960 0.6857 -0.2527 -0.2101 15519TIP3 H117456 8.067 6.600 13.052 1.3655 -0.7911 0.0111 15519TIP3 H217457 8.055 6.672 12.920 2.1604 1.0131 0.8904 15520TIP3 OH217458 1.227 9.652 1.164 -0.6943 -0.6120 0.8303 15520TIP3 H117459 1.188 9.640 1.250 0.5040 0.6692 1.6008 15520TIP3 H217460 1.245 9.746 1.159 1.3496 -0.9950 0.1510 15521TIP3 OH217461 7.957 11.217 1.861 -0.1441 -0.0888 -0.8596 15521TIP3 H117462 7.864 11.227 1.840 -0.9879 -0.4085 2.1858 15521TIP3 H217463 7.971 11.277 1.934 2.1494 0.1155 -1.3961 15522TIP3 OH217464 7.507 4.595 4.577 -0.4589 0.3637 0.3968 15522TIP3 H117465 7.598 4.622 4.562 -0.0075 -1.5109 -0.5428 15522TIP3 H217466 7.476 4.567 4.491 -1.3616 -0.6139 1.0129 15523TIP3 OH217467 11.005 8.203 14.880 -0.6529 0.5136 0.0389 15523TIP3 H117468 11.008 8.182 14.973 -2.5763 -0.7384 -0.1230 15523TIP3 H217469 11.087 8.168 14.845 0.3304 1.4524 1.3056 15524TIP3 OH217470 11.409 2.409 10.756 0.4399 0.2156 -0.2087 15524TIP3 H117471 11.335 2.450 10.800 -2.0765 -1.8236 -2.2000 15524TIP3 H217472 11.432 2.469 10.685 0.5684 0.7494 0.2775 15525TIP3 OH217473 7.659 5.913 14.506 0.7722 -0.4650 -0.8152 15525TIP3 H117474 7.564 5.917 14.497 0.8470 -0.9273 -1.9681 15525TIP3 H217475 7.688 6.004 14.500 0.5299 -0.4621 -2.1774 15526TIP3 OH217476 10.606 7.402 12.878 0.2031 0.3267 0.2595 15526TIP3 H117477 10.522 7.408 12.832 -0.4918 -2.0579 1.0664 15526TIP3 H217478 10.648 7.487 12.863 -1.7511 1.0933 -1.2987 15527TIP3 OH217479 3.678 3.229 11.926 -0.4629 0.4042 0.1538 15527TIP3 H117480 3.684 3.245 11.832 -1.4960 -1.1122 -0.2073 15527TIP3 H217481 3.585 3.215 11.941 -0.2598 0.2786 1.3488 15528TIP3 OH217482 5.343 2.128 4.902 0.1984 0.0427 -0.1156 15528TIP3 H117483 5.390 2.205 4.934 -0.2354 0.6496 -0.8980 15528TIP3 H217484 5.316 2.082 4.981 1.7765 -0.1334 0.3590 15529TIP3 OH217485 6.472 0.351 4.810 0.1418 -0.1697 0.7187 15529TIP3 H117486 6.415 0.296 4.757 0.2693 0.7307 -0.3723 15529TIP3 H217487 6.545 0.373 4.753 -0.2622 1.7272 0.8599 15530TIP3 OH217488 1.047 11.295 10.677 -0.4227 -0.1712 -0.5334 15530TIP3 H117489 1.044 11.205 10.646 0.8124 0.0065 -1.2551 15530TIP3 H217490 1.093 11.343 10.607 -0.0352 0.7884 0.3517 15531TIP3 OH217491 5.838 2.096 2.318 0.8041 0.0232 0.0978 15531TIP3 H117492 5.743 2.083 2.322 0.4873 1.9609 -0.4531 15531TIP3 H217493 5.869 2.024 2.262 -0.6714 0.7922 -1.8304 15532TIP3 OH217494 6.825 5.742 0.064 -0.3435 0.0155 0.1992 15532TIP3 H117495 6.910 5.787 0.060 -1.1736 1.6063 -2.1322 15532TIP3 H217496 6.762 5.812 0.081 -1.4195 -0.6785 -0.8180 15533TIP3 OH217497 4.184 10.024 1.845 0.1952 -0.1755 -0.4353 15533TIP3 H117498 4.097 10.033 1.884 0.0125 -1.9578 -0.3457 15533TIP3 H217499 4.172 9.961 1.774 1.3788 -0.3176 -0.5297 15534TIP3 OH217500 0.384 11.242 14.384 0.0368 0.2589 -0.0919 15534TIP3 H117501 0.422 11.183 14.449 -0.0876 -0.3158 -0.5374 15534TIP3 H217502 0.362 11.186 14.310 0.8426 1.0040 -0.9311 15535TIP3 OH217503 5.836 3.585 13.519 0.4316 0.4290 0.3519 15535TIP3 H117504 5.880 3.648 13.462 1.1417 0.1003 0.5260 15535TIP3 H217505 5.751 3.625 13.538 0.8404 1.2987 0.4003 15536TIP3 OH217506 10.064 3.933 0.137 -0.4115 -0.1315 0.2771 15536TIP3 H117507 10.076 4.024 0.108 -1.3919 -0.0902 -0.0392 15536TIP3 H217508 10.021 3.890 0.063 -1.4468 -0.4415 1.0256 15537TIP3 OH217509 8.618 7.434 11.955 -0.2864 -0.3489 0.0986 15537TIP3 H117510 8.666 7.381 12.019 -0.5484 -0.6654 0.0376 15537TIP3 H217511 8.550 7.375 11.923 -0.7909 0.1327 0.2768 15538TIP3 OH217512 5.082 7.576 11.829 -0.1232 0.0141 0.1165 15538TIP3 H117513 5.093 7.574 11.924 1.0003 0.6545 0.0229 15538TIP3 H217514 5.097 7.486 11.801 -2.9866 -0.7638 0.7461 15539TIP3 OH217515 0.484 11.162 4.714 0.2026 0.2271 0.1047 15539TIP3 H117516 0.532 11.184 4.793 -1.6754 0.4245 1.2429 15539TIP3 H217517 0.424 11.092 4.740 -0.0159 -0.1430 -1.2917 15540TIP3 OH217518 0.769 11.740 13.850 -0.1345 0.2645 0.1733 15540TIP3 H117519 0.730 11.820 13.887 -1.2376 -1.1858 2.3627 15540TIP3 H217520 0.733 11.735 13.762 1.4684 3.1336 -0.8008 15541TIP3 OH217521 4.194 1.019 2.655 0.3783 -0.2582 -0.3469 15541TIP3 H117522 4.181 0.997 2.563 1.8453 -0.7917 -0.4557 15541TIP3 H217523 4.230 1.108 2.654 -0.7948 0.2353 -0.1966 15542TIP3 OH217524 10.440 9.258 5.602 0.2422 -0.0543 0.5327 15542TIP3 H117525 10.438 9.349 5.631 -0.1593 -0.3242 1.3999 15542TIP3 H217526 10.530 9.229 5.618 -0.4444 -0.8115 3.5983 15543TIP3 OH217527 4.809 5.543 1.478 -0.4550 0.0688 0.1268 15543TIP3 H117528 4.716 5.529 1.461 -0.7656 1.5246 0.4852 15543TIP3 H217529 4.812 5.626 1.527 1.0727 0.3593 -0.4226 15544TIP3 OH217530 7.987 0.431 10.503 0.0588 -0.2184 0.0186 15544TIP3 H117531 8.053 0.496 10.529 -1.1568 2.1543 -2.3599 15544TIP3 H217532 7.905 0.479 10.502 -1.3475 -2.4471 0.3640 15545TIP3 OH217533 2.513 3.545 15.331 -0.1342 -0.0520 0.0638 15545TIP3 H117534 2.478 3.631 15.309 -1.9767 -0.6392 0.5231 15545TIP3 H217535 2.590 3.562 15.384 -0.6594 1.3214 0.4151 15546TIP3 OH217536 0.778 7.456 12.888 -0.0815 0.1221 -0.2782 15546TIP3 H117537 0.766 7.377 12.941 -2.6566 -0.2926 -1.3339 15546TIP3 H217538 0.708 7.514 12.916 0.7945 1.3907 -0.6603 15547TIP3 OH217539 3.722 11.638 1.410 0.3070 0.0863 -0.8110 15547TIP3 H117540 3.718 11.567 1.346 -0.4288 0.1720 -0.8698 15547TIP3 H217541 3.645 11.692 1.391 1.3516 1.4317 -1.3731 15548TIP3 OH217542 5.527 3.579 10.647 -0.1361 -0.1820 0.5229 15548TIP3 H117543 5.490 3.638 10.582 1.1332 -1.9474 -1.9723 15548TIP3 H217544 5.605 3.625 10.680 -0.0359 0.1881 -0.2160 15549TIP3 OH217545 4.693 10.510 0.094 0.0917 0.4782 0.1458 15549TIP3 H117546 4.728 10.587 0.139 1.4854 -0.1841 0.2733 15549TIP3 H217547 4.705 10.439 0.157 -1.3584 0.1697 0.1020 15550TIP3 OH217548 10.540 9.121 14.186 -0.3983 -0.1076 0.2143 15550TIP3 H117549 10.595 9.043 14.180 0.6436 0.5207 1.0770 15550TIP3 H217550 10.503 9.131 14.099 1.3699 -0.2224 -0.6068 15551TIP3 OH217551 10.852 1.237 10.961 -0.6110 -0.9385 0.0141 15551TIP3 H117552 10.789 1.200 11.022 -0.0980 0.4444 1.4539 15551TIP3 H217553 10.937 1.227 11.005 -0.0430 -1.1291 -1.0858 15552TIP3 OH217554 10.515 7.210 15.238 0.2490 -0.0679 0.7945 15552TIP3 H117555 10.557 7.275 15.181 -1.5979 1.4759 1.0776 15552TIP3 H217556 10.579 7.192 15.306 1.1606 0.7656 0.1804 15553TIP3 OH217557 10.816 3.234 11.301 -0.5774 0.2786 -0.3144 15553TIP3 H117558 10.869 3.176 11.356 -1.3230 0.5723 0.7535 15553TIP3 H217559 10.876 3.306 11.279 -0.0917 -0.1418 -0.3815 15554TIP3 OH217560 4.142 0.964 13.671 -0.0313 0.5250 0.2298 15554TIP3 H117561 4.064 0.954 13.616 -0.1467 2.1583 0.0240 15554TIP3 H217562 4.112 1.018 13.744 0.0266 -1.9386 2.1699 15555TIP3 OH217563 0.029 9.992 12.137 0.0233 0.0701 -0.1890 15555TIP3 H117564 12.106 9.950 12.210 -0.5073 -0.8036 -0.9984 15555TIP3 H217565 12.082 10.020 12.078 0.4584 0.4659 -0.5183 15556TIP3 OH217566 10.216 7.250 0.343 -0.0109 -0.2406 -0.4207 15556TIP3 H117567 10.265 7.295 0.275 -0.7486 -0.3007 -1.0154 15556TIP3 H217568 10.235 7.157 0.329 -1.3583 -0.3789 -1.5523 15557TIP3 OH217569 6.160 6.111 3.069 -0.6264 -0.7279 0.2424 15557TIP3 H117570 6.102 6.053 3.119 -2.8041 -0.9508 -2.3198 15557TIP3 H217571 6.182 6.060 2.990 1.4608 0.1465 0.2054 15558TIP3 OH217572 2.562 5.034 11.516 0.2681 0.6371 0.4346 15558TIP3 H117573 2.614 5.114 11.510 0.4502 0.4358 -0.9107 15558TIP3 H217574 2.496 5.053 11.583 -0.1308 2.1651 -0.3653 15559TIP3 OH217575 0.425 7.490 14.110 -0.4333 0.2868 -0.0225 15559TIP3 H117576 0.433 7.583 14.092 0.9382 -0.0002 -1.1448 15559TIP3 H217577 0.505 7.469 14.159 0.1066 -0.5781 -1.2176 15560TIP3 OH217578 8.495 6.347 4.217 -0.0120 -0.2253 -0.4421 15560TIP3 H117579 8.432 6.329 4.148 -0.2265 2.7700 -1.1743 15560TIP3 H217580 8.581 6.328 4.178 -0.2766 -1.8630 -0.2958 15561TIP3 OH217581 0.287 6.361 0.167 0.3408 -0.2058 -0.1480 15561TIP3 H117582 0.323 6.280 0.204 -0.1597 -0.7190 -0.7543 15561TIP3 H217583 0.356 6.394 0.110 0.1360 -0.7958 -0.7442 15562TIP3 OH217584 1.203 2.012 4.852 -0.3376 0.0681 0.2016 15562TIP3 H117585 1.284 2.059 4.871 -0.2050 -0.0303 -0.1274 15562TIP3 H217586 1.138 2.052 4.910 0.5248 -1.7179 2.5576 15563TIP3 OH217587 3.895 1.694 1.241 -0.3041 -0.4864 0.2166 15563TIP3 H117588 3.983 1.715 1.207 -0.4113 -2.6178 -1.5957 15563TIP3 H217589 3.911 1.666 1.331 0.9218 -1.0020 -0.1329 15564TIP3 OH217590 4.819 3.986 3.258 -0.2138 -0.6376 0.0176 15564TIP3 H117591 4.749 3.963 3.319 0.6060 -0.7483 0.9627 15564TIP3 H217592 4.897 3.943 3.295 0.6929 0.9055 -0.0389 15565TIP3 OH217593 0.738 7.899 0.882 -0.1228 -0.6066 0.4134 15565TIP3 H117594 0.759 7.814 0.843 -0.2257 -0.3254 -0.2641 15565TIP3 H217595 0.643 7.900 0.890 -0.0222 -1.3400 2.2558 15566TIP3 OH217596 10.009 2.297 13.848 -0.6946 -0.0944 -0.2809 15566TIP3 H117597 9.920 2.305 13.884 -0.1703 0.8029 0.8744 15566TIP3 H217598 10.055 2.240 13.909 0.1587 1.2961 0.4218 15567TIP3 OH217599 11.893 3.842 15.224 0.1760 -0.2883 -0.2227 15567TIP3 H117600 11.827 3.888 15.276 -0.2476 -0.6089 -0.4704 15567TIP3 H217601 11.968 3.901 15.222 -0.0676 0.0375 0.1416 15568TIP3 OH217602 10.709 8.420 2.768 0.9881 0.1650 -0.1373 15568TIP3 H117603 10.655 8.497 2.748 0.5934 0.1988 0.9830 15568TIP3 H217604 10.761 8.406 2.689 2.3877 2.6519 0.2254 15569TIP3 OH217605 0.960 8.510 4.590 -0.3167 -0.1576 -0.3998 15569TIP3 H117606 0.885 8.484 4.644 0.5229 -0.6151 0.5917 15569TIP3 H217607 0.929 8.501 4.500 -0.9779 -1.8348 -0.0466 15570TIP3 OH217608 10.526 7.435 3.683 -0.1233 0.1291 -0.4407 15570TIP3 H117609 10.516 7.346 3.716 -1.8659 -0.4560 -2.3109 15570TIP3 H217610 10.592 7.475 3.740 -0.3595 -1.8734 1.3546 15571TIP3 OH217611 2.459 2.366 9.392 -0.2349 0.2645 0.0184 15571TIP3 H117612 2.425 2.277 9.397 -0.8876 0.5464 0.8410 15571TIP3 H217613 2.543 2.357 9.346 -0.4332 -0.7265 -0.1678 15572TIP3 OH217614 5.839 10.014 13.150 0.1383 0.1677 -0.5135 15572TIP3 H117615 5.818 10.094 13.199 0.2471 0.8277 -1.5252 15572TIP3 H217616 5.919 10.036 13.102 -0.1175 -0.3822 -1.1905 15573TIP3 OH217617 8.155 10.156 3.600 -0.2587 -1.1082 0.1262 15573TIP3 H117618 8.161 10.061 3.601 0.4465 -1.0747 -0.3454 15573TIP3 H217619 8.119 10.180 3.686 -0.6396 -1.8055 0.1651 15574TIP3 OH217620 2.932 6.815 15.424 0.2483 -0.1517 0.2049 15574TIP3 H117621 2.858 6.758 15.406 -0.1359 0.0233 1.1813 15574TIP3 H217622 2.919 6.844 0.053 1.2928 0.1938 0.2602 15575TIP3 OH217623 12.049 11.461 1.048 0.0476 -0.1787 -0.3743 15575TIP3 H117624 11.970 11.408 1.060 0.0434 -0.1252 -0.1596 15575TIP3 H217625 12.034 11.508 0.966 0.2194 -0.7977 -0.7587 15576TIP3 OH217626 5.850 1.884 0.678 0.2841 0.1211 0.2593 15576TIP3 H117627 5.932 1.875 0.629 -0.2172 0.9801 -0.7941 15576TIP3 H217628 5.846 1.807 0.734 1.8813 0.1390 0.4415 15577TIP3 OH217629 9.054 8.044 0.514 -0.0502 0.2957 -0.0883 15577TIP3 H117630 9.070 8.106 0.443 -0.6886 1.0308 0.3954 15577TIP3 H217631 9.088 8.088 0.592 0.6099 -0.4843 0.0774 15578TIP3 OH217632 10.128 2.671 12.822 -0.4566 0.2512 1.1378 15578TIP3 H117633 10.164 2.718 12.746 -2.5340 1.2598 0.7102 15578TIP3 H217634 10.183 2.698 12.895 0.9615 0.0582 0.1926 15579TIP3 OH217635 6.489 1.173 12.999 0.0162 -0.0378 -0.3082 15579TIP3 H117636 6.439 1.133 13.071 -1.5333 -1.6452 -2.1756 15579TIP3 H217637 6.504 1.101 12.938 1.5357 1.2324 -1.5012 15580TIP3 OH217638 11.658 10.714 9.324 0.1497 -0.1370 -0.3816 15580TIP3 H117639 11.672 10.726 9.230 -0.5270 -0.8666 -0.5870 15580TIP3 H217640 11.686 10.624 9.340 -0.6645 -0.3429 -0.0795 15581TIP3 OH217641 2.802 2.490 10.889 0.5207 -0.9612 -0.2505 15581TIP3 H117642 2.769 2.514 10.976 -0.7277 0.2227 -0.9976 15581TIP3 H217643 2.851 2.409 10.903 0.4049 -0.7606 1.5598 15582TIP3 OH217644 5.093 5.160 3.803 -0.5357 0.0077 -0.1382 15582TIP3 H117645 5.134 5.098 3.864 -1.6555 -0.8286 -0.2252 15582TIP3 H217646 5.083 5.240 3.855 1.7139 0.4681 -0.2798 15583TIP3 OH217647 7.889 0.435 13.999 -0.2425 0.2829 0.0990 15583TIP3 H117648 7.805 0.391 14.009 -0.0775 0.2168 1.2574 15583TIP3 H217649 7.890 0.463 13.907 -1.1071 -0.5572 -0.1834 15584TIP3 OH217650 7.766 7.016 7.956 0.0703 0.9276 0.1561 15584TIP3 H117651 7.772 7.012 7.860 -0.2634 1.5679 0.1027 15584TIP3 H217652 7.676 7.044 7.973 -0.0273 0.3021 0.6746 15585TIP3 OH217653 1.043 1.249 1.796 -0.0461 0.3001 -0.2806 15585TIP3 H117654 1.091 1.229 1.877 -1.1823 -0.2065 0.3016 15585TIP3 H217655 0.975 1.310 1.823 -0.2293 0.3849 -0.9238 15586TIP3 OH217656 1.014 3.648 10.351 -0.1105 -0.2393 -0.0743 15586TIP3 H117657 1.078 3.579 10.369 -0.5380 -0.3359 1.2146 15586TIP3 H217658 1.045 3.689 10.270 0.7713 -1.2099 -0.2518 15587TIP3 OH217659 8.243 5.699 5.741 0.2433 0.6443 1.0197 15587TIP3 H117660 8.286 5.783 5.729 -0.5367 1.0469 0.9599 15587TIP3 H217661 8.309 5.634 5.716 0.8831 1.2310 1.1661 15588TIP3 OH217662 9.307 7.973 5.836 -0.0065 0.3984 0.3104 15588TIP3 H117663 9.272 8.060 5.852 0.6296 0.5591 0.8458 15588TIP3 H217664 9.370 7.958 5.906 -1.3594 -1.1994 1.2579 15589TIP3 OH217665 5.023 7.595 4.792 0.3815 0.0810 0.3886 15589TIP3 H117666 5.007 7.558 4.705 2.4829 0.4786 -0.2481 15589TIP3 H217667 4.961 7.667 4.799 0.4984 0.3619 -1.0268 15590TIP3 OH217668 0.825 3.836 6.503 -0.1807 -0.3451 0.0429 15590TIP3 H117669 0.862 3.921 6.525 -0.4986 -0.4352 0.9706 15590TIP3 H217670 0.827 3.833 6.407 0.5678 0.3670 0.0273 15591TIP3 OH217671 9.326 9.145 14.732 -0.0826 0.2234 -0.7311 15591TIP3 H117672 9.282 9.106 14.656 0.1019 3.5916 -2.7444 15591TIP3 H217673 9.255 9.177 14.787 -0.1867 0.1582 -0.8270 15592TIP3 OH217674 4.913 4.751 2.505 -0.1079 -0.5787 -0.1822 15592TIP3 H117675 4.818 4.764 2.506 0.1042 1.9787 -2.1020 15592TIP3 H217676 4.939 4.762 2.596 -1.6106 -1.3603 0.3892 15593TIP3 OH217677 3.237 4.856 4.462 -0.2448 0.1290 -0.3699 15593TIP3 H117678 3.210 4.937 4.419 1.5109 2.1583 2.0641 15593TIP3 H217679 3.325 4.840 4.430 -0.0342 0.0299 0.2426 15594TIP3 OH217680 9.219 9.553 10.431 0.1828 -0.1514 0.0193 15594TIP3 H117681 9.124 9.568 10.429 0.2514 0.3535 0.2695 15594TIP3 H217682 9.256 9.640 10.417 0.6491 -0.8033 -4.2821 15595TIP3 OH217683 4.507 4.150 12.387 0.3193 0.0769 -0.1338 15595TIP3 H117684 4.525 4.242 12.410 0.0590 0.7627 -2.4419 15595TIP3 H217685 4.582 4.122 12.336 0.6630 -1.2289 1.0234 15596TIP3 OH217686 11.693 8.751 0.971 -0.3592 0.3582 0.2354 15596TIP3 H117687 11.741 8.673 0.942 -0.5840 0.5778 -0.7518 15596TIP3 H217688 11.640 8.720 1.044 0.2051 -0.2169 0.4171 15597TIP3 OH217689 5.706 0.586 3.395 -0.6990 -0.7280 0.3621 15597TIP3 H117690 5.651 0.518 3.357 -1.2076 -1.2492 1.9547 15597TIP3 H217691 5.688 0.582 3.489 -0.9155 1.7783 0.4888 15598TIP3 OH217692 0.573 6.003 14.027 0.7804 0.3127 0.1830 15598TIP3 H117693 0.615 6.023 14.110 -0.3836 -0.3776 0.9655 15598TIP3 H217694 0.625 5.931 13.990 1.9502 1.3486 -0.2317 15599TIP3 OH217695 1.297 9.478 15.305 0.2597 -0.5731 -0.3076 15599TIP3 H117696 1.338 9.461 15.220 -0.4226 -0.7880 -0.6020 15599TIP3 H217697 1.292 9.392 15.347 -2.1852 -1.0335 -1.3386 15600TIP3 OH217698 8.339 2.051 0.121 0.2765 0.4835 -0.1743 15600TIP3 H117699 8.404 2.016 0.060 0.3994 0.0652 0.1878 15600TIP3 H217700 8.255 2.020 0.088 0.5433 -2.2856 1.4707 15601TIP3 OH217701 2.515 6.099 1.186 0.0826 0.1179 0.5952 15601TIP3 H117702 2.602 6.115 1.221 -0.3719 -0.5936 2.1327 15601TIP3 H217703 2.460 6.167 1.225 -0.0947 0.4572 -0.2245 15602TIP3 OH217704 8.613 11.279 13.139 -0.9351 -0.5953 -0.0105 15602TIP3 H117705 8.589 11.188 13.154 0.0511 -0.9341 -0.4170 15602TIP3 H217706 8.556 11.308 13.068 -2.2115 -0.4585 1.0315 15603TIP3 OH217707 0.812 9.697 12.066 0.2767 0.4168 -0.1131 15603TIP3 H117708 0.755 9.766 12.100 -1.2245 -1.0366 0.4560 15603TIP3 H217709 0.875 9.680 12.136 -1.4087 -1.0088 1.1504 15604TIP3 OH217710 6.425 7.854 5.187 -0.3443 -0.2684 0.4967 15604TIP3 H117711 6.513 7.839 5.222 -0.0909 0.9470 0.3990 15604TIP3 H217712 6.389 7.924 5.241 -0.0534 1.4696 -1.4258 15605TIP3 OH217713 11.865 8.858 15.202 -0.4792 -0.2333 0.2965 15605TIP3 H117714 11.902 8.819 15.122 0.0817 0.7415 0.0573 15605TIP3 H217715 11.939 8.903 15.243 -1.1082 0.6139 0.5315 15606TIP3 OH217716 3.459 4.365 5.082 0.0145 -0.0908 -0.5010 15606TIP3 H117717 3.457 4.454 5.047 -0.3417 -0.6063 -1.8508 15606TIP3 H217718 3.508 4.373 5.164 -1.3768 1.6302 0.2597 15607TIP3 OH217719 1.242 11.537 2.816 -0.0996 0.4483 -0.4025 15607TIP3 H117720 1.240 11.447 2.848 0.1245 0.7645 0.5509 15607TIP3 H217721 1.151 11.565 2.818 -0.2637 0.0172 -1.4022 15608TIP3 OH217722 1.769 8.516 13.485 0.4865 0.6795 0.0664 15608TIP3 H117723 1.803 8.513 13.574 1.8273 -0.0129 -0.4385 15608TIP3 H217724 1.779 8.426 13.452 -2.8300 0.1312 0.1938 15609TIP3 OH217725 4.774 4.727 3.988 0.3018 -0.4689 -0.2679 15609TIP3 H117726 4.844 4.664 4.003 -0.0971 -0.9433 -0.3451 15609TIP3 H217727 4.712 4.712 4.060 0.5627 0.3555 0.1386 15610TIP3 OH217728 9.551 9.870 11.660 -0.1475 0.1934 0.4166 15610TIP3 H117729 9.590 9.793 11.703 -0.3661 0.7740 1.7255 15610TIP3 H217730 9.581 9.944 11.714 0.0810 1.0328 -0.8342 15611TIP3 OH217731 2.958 4.243 0.253 -0.4025 0.1634 -0.4758 15611TIP3 H117732 3.013 4.297 0.311 -0.3466 1.3077 -1.5557 15611TIP3 H217733 3.019 4.179 0.216 -0.6389 -1.2923 1.4984 15612TIP3 OH217734 4.328 8.547 1.684 -0.1050 0.4089 -0.2933 15612TIP3 H117735 4.292 8.572 1.769 1.0128 1.2770 -0.0615 15612TIP3 H217736 4.256 8.500 1.641 -0.2316 -1.2868 1.6484 15613TIP3 OH217737 4.247 7.324 5.128 -0.0392 0.0987 -0.1902 15613TIP3 H117738 4.339 7.346 5.140 0.1271 1.4107 -3.0072 15613TIP3 H217739 4.246 7.263 5.054 -1.3296 -1.7670 1.2606 15614TIP3 OH217740 0.143 10.967 4.380 0.8190 -0.7975 -0.4251 15614TIP3 H117741 0.050 10.987 4.370 0.7888 -0.9907 -0.5504 15614TIP3 H217742 0.188 11.030 4.325 0.7050 -1.2940 -1.1049 15615TIP3 OH217743 0.680 6.664 10.377 -0.2291 -0.5847 0.0469 15615TIP3 H117744 0.685 6.657 10.282 -2.0124 1.5018 -0.3030 15615TIP3 H217745 0.612 6.603 10.403 -1.6500 0.7433 -0.4138 15616TIP3 OH217746 12.045 11.061 0.234 -0.7396 -0.2572 -0.8403 15616TIP3 H117747 12.000 11.130 0.282 0.0525 0.7495 -1.5105 15616TIP3 H217748 12.091 11.011 0.301 -2.9505 -1.4330 -0.1101 15617TIP3 OH217749 3.404 2.194 9.480 -0.4353 0.2172 -0.0494 15617TIP3 H117750 3.450 2.264 9.434 -0.1065 -0.0010 -0.0620 15617TIP3 H217751 3.454 2.183 9.561 -0.3283 -0.1782 -0.1685 15618TIP3 OH217752 11.411 4.858 15.021 0.8246 -0.7788 0.1891 15618TIP3 H117753 11.484 4.918 15.004 0.5507 -0.2065 0.9580 15618TIP3 H217754 11.370 4.846 14.935 1.5624 -0.7782 -0.1780 15619TIP3 OH217755 5.522 10.339 3.405 -0.0864 -0.0632 -0.0348 15619TIP3 H117756 5.602 10.372 3.445 -0.0115 -0.1004 -0.1547 15619TIP3 H217757 5.510 10.393 3.327 1.5539 -2.0924 -1.8016 15620TIP3 OH217758 5.604 11.457 3.887 -0.0917 0.3259 -0.2823 15620TIP3 H117759 5.671 11.397 3.920 -0.2780 0.3793 0.2042 15620TIP3 H217760 5.521 11.412 3.903 -0.1964 0.4457 -0.4818 15621TIP3 OH217761 10.228 5.246 5.417 -0.0490 -0.0220 0.2455 15621TIP3 H117762 10.312 5.208 5.446 0.0093 0.0145 0.1277 15621TIP3 H217763 10.203 5.192 5.342 -0.3585 -0.3170 0.5600 15622TIP3 OH217764 4.864 9.127 11.487 -0.1772 0.4056 0.1893 15622TIP3 H117765 4.910 9.163 11.563 -0.1689 -0.3099 0.5375 15622TIP3 H217766 4.873 9.032 11.498 -2.5678 0.1982 0.8019 15623TIP3 OH217767 11.462 1.927 3.231 -0.5329 0.0587 -0.3367 15623TIP3 H117768 11.385 1.984 3.232 1.2756 2.6778 -0.8628 15623TIP3 H217769 11.508 1.947 3.313 -0.1626 -1.1335 -0.2339 15624TIP3 OH217770 10.243 3.097 14.285 -0.1429 -0.3731 -0.2019 15624TIP3 H117771 10.269 3.108 14.377 2.5652 -2.6639 -0.5625 15624TIP3 H217772 10.224 3.003 14.277 -2.7035 0.1750 -1.5024 15625TIP3 OH217773 4.955 7.263 10.271 0.0406 0.0561 -0.3359 15625TIP3 H117774 5.049 7.278 10.278 -0.1008 1.1464 -0.6447 15625TIP3 H217775 4.947 7.180 10.223 0.8341 -0.0555 -0.2784 15626TIP3 OH217776 9.903 11.529 13.819 -0.6685 -0.2060 0.6711 15626TIP3 H117777 9.821 11.577 13.830 0.2125 1.2885 0.9955 15626TIP3 H217778 9.910 11.474 13.896 -0.9876 0.2755 1.0513 15627TIP3 OH217779 0.888 7.701 2.044 -0.3298 0.5365 0.3743 15627TIP3 H117780 0.946 7.695 1.968 -0.0362 -0.6884 0.6693 15627TIP3 H217781 0.919 7.777 2.093 0.6456 0.2528 0.2161 15628TIP3 OH217782 5.161 1.315 2.430 0.3559 -0.1033 -0.1986 15628TIP3 H117783 5.068 1.299 2.420 0.4604 -0.7438 -0.1971 15628TIP3 H217784 5.175 1.322 2.524 0.4392 -0.8946 -0.1403 15629TIP3 OH217785 6.270 1.371 1.741 0.2357 0.0596 -0.5254 15629TIP3 H117786 6.285 1.432 1.669 0.4895 0.9298 0.2479 15629TIP3 H217787 6.223 1.423 1.807 0.0252 -0.7109 -0.0544 15630TIP3 OH217788 7.181 7.578 14.094 -0.3336 0.2682 -0.0275 15630TIP3 H117789 7.211 7.487 14.091 -0.0140 0.3316 -3.3283 15630TIP3 H217790 7.258 7.629 14.067 -0.8108 1.4257 0.7171 15631TIP3 OH217791 4.145 2.350 14.558 0.3443 -0.1394 -0.0276 15631TIP3 H117792 4.184 2.429 14.520 -0.1796 1.3559 2.3053 15631TIP3 H217793 4.065 2.336 14.507 1.7485 -0.7860 -2.1632 15632TIP3 OH217794 0.185 1.063 13.411 -0.1203 -0.0467 0.8660 15632TIP3 H117795 0.266 1.104 13.381 0.4007 -0.7750 1.2453 15632TIP3 H217796 0.198 1.050 13.505 -0.4105 -0.7727 0.8082 15633TIP3 OH217797 10.591 9.080 10.363 -0.4930 -0.0057 0.6892 15633TIP3 H117798 10.518 9.138 10.343 -0.2953 0.8491 2.2495 15633TIP3 H217799 10.551 9.003 10.404 -0.6868 -0.6295 -0.6274 15634TIP3 OH217800 6.569 3.049 3.808 -0.8909 -0.5700 -0.5038 15634TIP3 H117801 6.564 3.012 3.896 -0.0240 0.8705 0.1864 15634TIP3 H217802 6.653 3.019 3.774 0.5478 1.8696 0.6502 15635TIP3 OH217803 7.564 11.281 11.321 0.0555 0.0621 -0.2340 15635TIP3 H117804 7.500 11.211 11.332 0.2228 -0.1025 -0.3026 15635TIP3 H217805 7.563 11.327 11.405 1.5410 -1.3650 0.6252 15636TIP3 OH217806 5.464 10.711 3.571 -0.2260 0.3275 -1.1057 15636TIP3 H117807 5.512 10.691 3.491 1.6761 0.0799 0.0304 15636TIP3 H217808 5.454 10.807 3.570 2.2074 0.6697 -0.4271 15637TIP3 OH217809 5.913 2.955 2.090 -0.5919 0.3103 -0.1083 15637TIP3 H117810 5.928 2.873 2.137 -1.0638 0.8401 1.0078 15637TIP3 H217811 5.994 2.970 2.041 -0.7110 -1.1086 -0.8093 15638TIP3 OH217812 2.106 11.688 14.007 0.0964 1.2143 -0.0106 15638TIP3 H117813 2.054 11.621 14.051 -0.1358 2.5285 1.8060 15638TIP3 H217814 2.160 11.639 13.944 0.1376 -0.7001 1.4355 15639TIP3 OH217815 5.041 9.766 12.910 0.2415 -0.0866 -0.6084 15639TIP3 H117816 4.990 9.711 12.850 1.5963 -1.4014 -0.6253 15639TIP3 H217817 4.977 9.803 12.969 -0.8200 -1.0899 -1.0894 15640TIP3 OH217818 12.005 6.725 10.401 0.5093 0.0199 0.5555 15640TIP3 H117819 11.982 6.768 10.319 -3.2651 -0.6811 1.0457 15640TIP3 H217820 12.023 6.634 10.377 -2.3127 -0.6393 0.4782 15641TIP3 OH217821 1.228 10.192 5.763 0.2092 -0.2487 -0.3076 15641TIP3 H117822 1.250 10.284 5.775 -0.1962 0.0116 -1.4377 15641TIP3 H217823 1.309 10.145 5.782 0.1314 0.2359 1.3804 15642TIP3 OH217824 1.527 3.233 10.278 -0.8072 0.0170 0.0556 15642TIP3 H117825 1.599 3.196 10.329 1.3839 0.6404 -2.4344 15642TIP3 H217826 1.550 3.325 10.266 -3.2723 0.8722 1.1975 15643TIP3 OH217827 9.985 4.608 11.950 0.2902 0.4021 0.4289 15643TIP3 H117828 9.955 4.663 11.878 4.8234 -0.1901 -2.2985 15643TIP3 H217829 9.929 4.530 11.946 0.0644 0.6288 -2.1325 15644TIP3 OH217830 7.951 7.127 14.163 -0.1171 0.8290 -0.4825 15644TIP3 H117831 7.941 7.198 14.099 2.3301 1.5884 -0.1380 15644TIP3 H217832 7.977 7.051 14.111 -1.5277 0.4808 -0.7165 15645TIP3 OH217833 5.258 0.015 1.253 0.4760 0.0388 -0.7142 15645TIP3 H117834 5.260 0.109 1.239 1.3608 0.1630 0.1483 15645TIP3 H217835 5.172 12.122 1.292 0.8770 0.7121 0.4976 15646TIP3 OH217836 5.460 0.092 13.275 0.2407 0.2611 -0.1550 15646TIP3 H117837 5.523 0.101 13.203 0.5175 0.2004 0.0800 15646TIP3 H217838 5.483 0.163 13.336 -0.1440 0.4589 -0.2386 15647TIP3 OH217839 0.374 9.041 15.111 0.0260 -0.0105 0.5923 15647TIP3 H117840 0.374 8.981 15.186 -1.2344 -0.8566 -0.0401 15647TIP3 H217841 0.348 8.986 15.037 1.8020 0.6798 -0.5949 15648TIP3 OH217842 4.234 7.208 0.828 -0.7877 0.4321 0.1197 15648TIP3 H117843 4.271 7.216 0.740 0.5546 -0.0975 0.5998 15648TIP3 H217844 4.220 7.114 0.840 -0.3826 0.4371 0.6816 15649TIP3 OH217845 2.644 8.225 15.097 -0.0879 0.6191 0.0374 15649TIP3 H117846 2.554 8.192 15.092 -0.0349 0.4812 -0.0032 15649TIP3 H217847 2.684 8.199 15.014 0.3954 -0.4933 0.5966 15650TIP3 OH217848 8.692 6.626 9.964 0.1608 -0.0358 -0.3705 15650TIP3 H117849 8.682 6.535 9.993 -0.7470 0.1620 -0.0173 15650TIP3 H217850 8.753 6.664 10.027 0.6478 -0.4230 -0.5952 15651TIP3 OH217851 1.322 9.043 10.999 -0.2382 -0.2584 -0.0764 15651TIP3 H117852 1.352 9.133 10.992 -1.7349 0.1238 -2.4687 15651TIP3 H217853 1.320 9.026 11.094 1.4991 1.6644 0.3740 15652TIP3 OH217854 6.470 7.974 9.457 -0.7412 0.3633 -0.3975 15652TIP3 H117855 6.556 7.934 9.439 -0.9098 0.2390 -0.9433 15652TIP3 H217856 6.479 8.065 9.429 -0.2800 0.7948 1.0774 15653TIP3 OH217857 11.205 10.491 10.366 -0.1922 -0.0766 0.2205 15653TIP3 H117858 11.231 10.429 10.434 0.6254 -1.0510 -0.9335 15653TIP3 H217859 11.112 10.505 10.380 -0.6543 -2.4444 -0.1551 15654TIP3 OH217860 7.177 4.638 1.610 -0.4635 -0.3571 -0.0822 15654TIP3 H117861 7.233 4.562 1.592 -0.8225 -0.2493 -1.9471 15654TIP3 H217862 7.119 4.643 1.534 -2.2849 0.1945 1.2706 15655TIP3 OH217863 1.561 6.178 4.300 0.1546 -0.2203 0.3737 15655TIP3 H117864 1.612 6.253 4.328 2.0890 -1.8363 1.4413 15655TIP3 H217865 1.482 6.182 4.354 0.8058 0.3602 1.3134 15656TIP3 OH217866 0.329 4.693 13.861 -0.2701 0.2291 -0.1274 15656TIP3 H117867 0.234 4.693 13.865 -0.2397 0.7754 2.6174 15656TIP3 H217868 0.351 4.758 13.794 -1.8026 0.9770 0.0658 15657TIP3 OH217869 2.440 7.295 10.889 0.5183 -0.4405 0.1088 15657TIP3 H117870 2.457 7.333 10.975 1.9732 -0.9279 0.0601 15657TIP3 H217871 2.463 7.365 10.827 0.1525 -0.3344 0.0891 15658TIP3 OH217872 8.378 9.570 4.513 0.3049 0.0027 0.0851 15658TIP3 H117873 8.323 9.637 4.473 3.4993 1.7993 -1.7802 15658TIP3 H217874 8.414 9.612 4.592 -2.3460 -1.8794 2.4977 15659TIP3 OH217875 0.037 1.832 11.849 0.8011 -0.7567 0.1831 15659TIP3 H117876 0.076 1.774 11.785 1.3875 -0.7080 0.4954 15659TIP3 H217877 0.107 1.852 11.910 0.8721 0.9964 -0.4130 15660TIP3 OH217878 0.205 2.895 11.647 0.1461 0.5144 0.4353 15660TIP3 H117879 0.227 2.803 11.664 3.4393 1.1542 0.3072 15660TIP3 H217880 0.274 2.925 11.588 0.0810 3.4646 1.7017 15661TIP3 OH217881 10.424 10.706 5.175 0.9451 0.4081 0.1031 15661TIP3 H117882 10.454 10.665 5.094 0.3911 -0.2073 0.2071 15661TIP3 H217883 10.357 10.647 5.209 -1.4905 2.4184 -0.8537 15662TIP3 OH217884 8.777 1.990 3.772 -0.4422 -0.2754 -0.2513 15662TIP3 H117885 8.717 1.948 3.710 -1.2464 1.8731 -1.0143 15662TIP3 H217886 8.853 2.015 3.720 0.8086 -2.1727 0.5381 15663TIP3 OH217887 3.277 8.403 14.672 -0.6075 0.3608 -0.0968 15663TIP3 H117888 3.305 8.414 14.581 -1.9678 -0.2758 -0.6296 15663TIP3 H217889 3.263 8.493 14.703 2.6371 0.7802 0.4878 15664TIP3 OH217890 9.860 10.227 1.645 -0.3511 0.3017 0.0293 15664TIP3 H117891 9.788 10.165 1.631 -0.2257 0.6103 -2.2175 15664TIP3 H217892 9.932 10.172 1.676 -0.1009 -0.8312 -2.3530 15665TIP3 OH217893 9.059 9.987 11.133 -0.5409 0.4278 0.1469 15665TIP3 H117894 9.085 10.010 11.222 0.0968 -1.3286 0.4506 15665TIP3 H217895 9.032 9.896 11.139 0.3455 0.0124 -1.6175 15666TIP3 OH217896 0.867 6.227 0.427 0.6385 -0.0156 0.9909 15666TIP3 H117897 0.919 6.151 0.403 1.3521 0.7572 0.0049 15666TIP3 H217898 0.928 6.283 0.475 -0.1571 -0.5000 2.6374 15667TIP3 OH217899 1.409 0.027 1.830 -0.0225 0.4980 -0.1841 15667TIP3 H117900 1.459 0.098 1.870 -0.0995 0.5651 -0.2057 15667TIP3 H217901 1.317 0.050 1.846 -0.0675 -1.1897 2.6436 15668TIP3 OH217902 2.260 7.756 10.456 -0.3905 -0.2981 1.0328 15668TIP3 H117903 2.168 7.776 10.474 -0.6470 0.4937 -0.9444 15668TIP3 H217904 2.260 7.721 10.367 1.3608 0.8916 0.5159 15669TIP3 OH217905 3.547 10.408 2.423 0.1219 0.0203 -0.2236 15669TIP3 H117906 3.550 10.354 2.503 -0.9670 -2.0219 -1.4791 15669TIP3 H217907 3.458 10.397 2.390 0.9254 -0.2855 -2.4476 15670TIP3 OH217908 9.480 0.099 13.625 -0.6870 -0.0710 -0.1354 15670TIP3 H117909 9.514 0.029 13.681 0.7878 -0.5718 -1.5895 15670TIP3 H217910 9.390 0.071 13.605 -0.8838 -0.3979 1.1049 15671TIP3 OH217911 4.205 5.136 15.314 1.1437 0.0168 0.5963 15671TIP3 H117912 4.244 5.218 15.282 -0.2392 0.9556 1.2272 15671TIP3 H217913 4.151 5.163 15.388 -0.1736 -1.3152 0.1573 15672TIP3 OH217914 7.827 10.904 2.644 0.1487 0.1781 0.2232 15672TIP3 H117915 7.782 10.927 2.726 1.1484 0.6383 0.6567 15672TIP3 H217916 7.796 10.816 2.624 0.1937 -0.1095 1.3294 15673TIP3 OH217917 2.574 2.804 3.014 -0.1006 0.0886 0.1514 15673TIP3 H117918 2.535 2.718 2.999 -0.3407 0.2129 0.0646 15673TIP3 H217919 2.501 2.859 3.041 0.3286 -0.1275 1.8220 15674TIP3 OH217920 3.566 6.307 0.530 0.2000 0.5209 0.5377 15674TIP3 H117921 3.629 6.359 0.481 -1.5791 2.1584 -0.1572 15674TIP3 H217922 3.506 6.371 0.568 -0.8934 -0.9320 1.3788 15675TIP3 OH217923 9.749 0.717 2.675 -0.2651 0.1843 0.5978 15675TIP3 H117924 9.735 0.649 2.609 1.2122 0.3487 0.0822 15675TIP3 H217925 9.744 0.799 2.627 -0.2570 0.3546 0.8891 15676TIP3 OH217926 5.870 9.306 13.986 -0.1513 0.5312 -0.4837 15676TIP3 H117927 5.816 9.299 13.907 -1.2975 2.6862 0.0209 15676TIP3 H217928 5.808 9.293 14.058 0.3646 1.1704 0.0834 15677TIP3 OH217929 7.221 9.475 13.938 -0.5267 0.2921 -0.2070 15677TIP3 H117930 7.169 9.403 13.976 0.0753 0.1729 0.4002 15677TIP3 H217931 7.311 9.443 13.940 -0.3054 0.8995 -0.3249 15678TIP3 OH217932 11.491 7.091 2.632 0.5487 -0.1886 0.2282 15678TIP3 H117933 11.551 7.166 2.633 0.0486 0.2619 -1.1235 15678TIP3 H217934 11.453 7.092 2.545 -0.7896 -0.9825 0.7735 15679TIP3 OH217935 5.624 7.973 0.578 0.3220 -0.4135 0.0496 15679TIP3 H117936 5.557 7.965 0.646 -0.4098 1.6168 -0.3808 15679TIP3 H217937 5.596 7.913 0.509 -0.0211 -0.9664 0.6603 15680TIP3 OH217938 10.206 10.418 10.621 -0.0764 0.1514 -0.2235 15680TIP3 H117939 10.292 10.437 10.585 -0.2357 0.0047 -0.6855 15680TIP3 H217940 10.218 10.422 10.716 0.4915 -0.1106 -0.2829 15681TIP3 OH217941 10.060 8.415 1.981 0.2629 0.1809 0.4384 15681TIP3 H117942 9.972 8.443 2.008 -0.3483 -0.0453 -1.1597 15681TIP3 H217943 10.101 8.494 1.947 -0.2505 -0.1502 -1.0439 15682TIP3 OH217944 4.369 2.483 10.920 -0.5210 -0.2736 0.0587 15682TIP3 H117945 4.276 2.465 10.910 -1.2170 3.0853 -0.8429 15682TIP3 H217946 4.375 2.542 10.995 0.5492 1.2940 -1.1810 15683TIP3 OH217947 5.709 6.834 12.956 -0.4144 0.2149 -0.1950 15683TIP3 H117948 5.713 6.917 13.005 0.7929 -0.1286 0.3282 15683TIP3 H217949 5.649 6.852 12.884 -0.3276 1.4980 0.0184 15684TIP3 OH217950 8.113 3.086 4.717 0.5182 0.2786 0.1491 15684TIP3 H117951 8.025 3.049 4.728 -0.2992 2.0773 -0.0897 15684TIP3 H217952 8.100 3.163 4.663 1.9799 1.6690 1.6876 15685TIP3 OH217953 8.871 9.880 12.367 -0.0898 -0.3051 -0.0977 15685TIP3 H117954 8.799 9.886 12.430 0.1036 1.9083 -0.0107 15685TIP3 H217955 8.876 9.787 12.346 -2.2559 -0.6773 0.7207 15686TIP3 OH217956 11.117 2.083 2.639 -0.4437 -0.1534 0.0700 15686TIP3 H117957 11.073 2.169 2.642 0.9479 0.5703 0.5946 15686TIP3 H217958 11.205 2.102 2.606 0.0629 -1.3090 0.7047 15687TIP3 OH217959 6.248 7.307 4.296 0.0573 0.4269 0.4433 15687TIP3 H117960 6.198 7.226 4.288 0.7747 -0.0386 0.5556 15687TIP3 H217961 6.183 7.376 4.289 -0.6854 -0.1732 1.1697 15688TIP3 OH217962 5.332 7.541 15.363 -0.0171 0.2892 -0.8010 15688TIP3 H117963 5.411 7.521 15.314 0.1973 0.2653 -0.4475 15688TIP3 H217964 5.272 7.577 15.298 0.4902 0.8601 -0.9583 15689TIP3 OH217965 2.881 9.189 4.113 -0.3618 0.0224 0.5004 15689TIP3 H117966 2.833 9.239 4.048 -1.0517 0.7953 1.5621 15689TIP3 H217967 2.826 9.114 4.132 0.7138 -1.2663 -1.1563 15690TIP3 OH217968 0.231 8.407 5.418 0.1905 0.0744 -0.3401 15690TIP3 H117969 0.194 8.398 5.506 1.6679 0.7241 0.3869 15690TIP3 H217970 0.316 8.363 5.423 -0.3626 -1.2697 -1.9164 15691TIP3 OH217971 3.041 1.962 11.827 -0.4641 -0.3168 0.6019 15691TIP3 H117972 3.130 1.979 11.859 0.1120 -2.2504 0.2295 15691TIP3 H217973 3.025 2.030 11.762 1.2658 -0.6025 -0.1948 15692TIP3 OH217974 8.033 2.997 2.180 -0.7668 -1.0319 -0.2249 15692TIP3 H117975 8.008 2.975 2.270 0.0748 -0.2406 0.2162 15692TIP3 H217976 8.054 3.091 2.183 -1.2329 -0.8761 -1.3647 15693TIP3 OH217977 0.088 2.661 1.197 -0.5348 0.2390 0.1203 15693TIP3 H117978 0.048 2.685 1.113 -1.4630 -0.4732 0.3363 15693TIP3 H217979 0.114 2.744 1.236 -0.3827 0.6039 -0.7283 15694TIP3 OH217980 4.563 0.668 12.795 0.6672 -0.0499 -0.4272 15694TIP3 H117981 4.624 0.703 12.860 1.5873 3.5202 -2.9116 15694TIP3 H217982 4.476 0.691 12.829 1.1081 1.4111 -0.2238 15695TIP3 OH217983 8.927 8.215 0.764 0.4952 -0.3123 -0.2564 15695TIP3 H117984 8.907 8.276 0.693 0.1296 1.5635 1.3522 15695TIP3 H217985 8.843 8.172 0.782 -0.7892 2.8520 2.2133 15696TIP3 OH217986 4.291 9.493 12.100 0.3168 0.1278 0.5028 15696TIP3 H117987 4.354 9.449 12.044 -1.5880 -0.1553 -1.5514 15696TIP3 H217988 4.301 9.450 12.185 0.8249 -2.0136 -0.5712 15697TIP3 OH217989 6.097 3.268 11.612 0.3117 -0.1674 0.6150 15697TIP3 H117990 6.120 3.343 11.557 2.3474 -0.4495 1.0019 15697TIP3 H217991 6.048 3.305 11.685 -2.4913 0.2127 -1.3074 15698TIP3 OH217992 4.645 2.037 12.862 -0.1625 0.0308 -0.2175 15698TIP3 H117993 4.561 2.058 12.903 -0.5791 -1.5570 -0.1696 15698TIP3 H217994 4.695 2.119 12.864 -0.1963 0.1037 3.3330 15699TIP3 OH217995 3.674 2.764 1.622 0.0290 0.3954 0.5441 15699TIP3 H117996 3.609 2.760 1.692 -0.6457 0.5972 -0.0579 15699TIP3 H217997 3.682 2.857 1.602 1.4584 0.5092 1.4680 15700TIP3 OH217998 3.069 5.726 1.619 -0.6362 0.0368 0.1804 15700TIP3 H117999 3.050 5.640 1.581 -0.5627 0.1527 -0.1152 15700TIP3 H218000 3.165 5.731 1.620 -0.6407 0.1126 0.2087 15701TIP3 OH218001 11.969 10.393 13.799 0.0699 -0.6056 0.0584 15701TIP3 H118002 11.901 10.326 13.792 0.0546 -0.4641 -1.4314 15701TIP3 H218003 12.018 10.387 13.717 2.6462 -1.5040 1.5233 15702TIP3 OH218004 3.504 6.757 1.990 -0.6732 0.3203 -1.0964 15702TIP3 H118005 3.486 6.727 2.080 -1.1315 0.4162 -1.1539 15702TIP3 H218006 3.570 6.696 1.957 0.0600 0.7279 -0.4370 15703TIP3 OH218007 1.072 6.395 12.807 0.3367 -0.6400 -0.3685 15703TIP3 H118008 1.136 6.419 12.874 -0.2577 -2.0248 0.7263 15703TIP3 H218009 0.991 6.436 12.835 -0.0571 -1.7214 0.0958 15704TIP3 OH218010 0.294 4.430 5.138 0.6910 0.1775 -0.1085 15704TIP3 H118011 0.373 4.441 5.086 1.6998 -0.4226 1.2414 15704TIP3 H218012 0.283 4.335 5.146 0.1817 0.2559 0.2131 15705TIP3 OH218013 7.039 11.557 3.070 0.0275 -0.2166 0.4159 15705TIP3 H118014 7.086 11.591 3.146 -0.5401 -0.1585 0.7429 15705TIP3 H218015 7.065 11.465 3.065 0.4512 -0.0984 0.3764 15706TIP3 OH218016 8.872 1.969 4.444 0.1866 -0.3145 0.4849 15706TIP3 H118017 8.807 2.014 4.499 2.1746 -0.2306 2.9087 15706TIP3 H218018 8.860 1.876 4.464 0.0454 -0.3924 0.0420 15707TIP3 OH218019 11.394 5.812 0.369 -0.0209 -0.4016 -0.1304 15707TIP3 H118020 11.323 5.792 0.308 0.3515 0.4228 -0.8663 15707TIP3 H218021 11.451 5.871 0.320 0.7516 -0.4158 0.7272 15708TIP3 OH218022 10.158 1.860 12.510 0.2662 0.7432 -0.4391 15708TIP3 H118023 10.195 1.892 12.592 -0.1079 0.3145 -0.0966 15708TIP3 H218024 10.089 1.799 12.537 0.1114 0.6287 -1.0719 15709TIP3 OH218025 3.472 2.858 3.762 -0.0290 0.6988 -0.0334 15709TIP3 H118026 3.415 2.784 3.744 1.7594 -0.7420 -0.0709 15709TIP3 H218027 3.437 2.897 3.842 -1.7719 0.6400 -0.7354 15710TIP3 OH218028 11.742 12.030 3.268 -0.3322 -0.1132 -0.4093 15710TIP3 H118029 11.733 11.943 3.230 -4.5411 -0.0189 -0.0702 15710TIP3 H218030 11.763 12.087 3.194 -0.6617 -0.9876 -1.1938 15711TIP3 OH218031 8.301 11.210 3.922 -0.6664 -0.5415 -0.3134 15711TIP3 H118032 8.337 11.139 3.870 0.8289 -0.2453 0.2580 15711TIP3 H218033 8.284 11.170 4.008 -1.1378 -0.5329 -0.4016 15712TIP3 OH218034 2.439 8.102 14.066 0.7622 1.0153 0.0942 15712TIP3 H118035 2.494 8.083 13.990 0.1429 -1.2730 0.1333 15712TIP3 H218036 2.417 8.016 14.102 -0.0570 1.9832 2.0940 15713TIP3 OH218037 3.237 3.004 3.196 0.3624 -0.3123 0.4348 15713TIP3 H118038 3.155 2.981 3.152 -0.1370 -0.4291 1.3977 15713TIP3 H218039 3.244 2.940 3.267 1.4925 -0.5495 0.1268 15714TIP3 OH218040 3.315 2.817 14.825 -0.5542 0.1468 -0.1259 15714TIP3 H118041 3.236 2.840 14.873 -0.4566 -1.4727 0.8580 15714TIP3 H218042 3.385 2.818 14.890 -0.0938 -0.3211 -0.6045 15715TIP3 OH218043 4.115 0.053 3.651 -0.2500 0.2099 0.3826 15715TIP3 H118044 4.097 0.134 3.698 -0.8118 0.1577 0.2606 15715TIP3 H218045 4.210 0.041 3.660 0.1525 1.8142 -1.1118 15716TIP3 OH218046 2.196 3.586 9.932 0.1230 0.5208 0.6079 15716TIP3 H118047 2.235 3.671 9.912 -1.7513 0.9495 -1.5873 15716TIP3 H218048 2.110 3.607 9.970 -0.2384 -0.3895 0.3263 15717TIP3 OH218049 9.635 4.777 14.163 -0.3884 -0.2691 0.0455 15717TIP3 H118050 9.730 4.785 14.173 -0.6374 -0.6591 5.3419 15717TIP3 H218051 9.601 4.860 14.195 -1.9177 -0.6280 -0.5567 15718TIP3 OH218052 10.598 4.024 10.357 0.2436 0.5191 -0.1496 15718TIP3 H118053 10.691 4.008 10.343 0.3447 1.0760 -0.1549 15718TIP3 H218054 10.580 4.107 10.312 0.6032 2.4087 2.8797 15719TIP3 OH218055 10.839 4.402 9.893 0.6664 -0.0332 -0.1958 15719TIP3 H118056 10.822 4.425 9.984 1.0076 -2.3032 0.5234 15719TIP3 H218057 10.802 4.474 9.842 1.9872 2.1616 1.7434 15720TIP3 OH218058 10.617 4.128 0.214 0.3842 -0.6253 -0.0749 15720TIP3 H118059 10.559 4.098 0.143 1.1105 -1.0434 -0.5040 15720TIP3 H218060 10.688 4.173 0.169 1.6347 -2.1938 0.2725 15721TIP3 OH218061 2.517 10.583 2.984 -0.3429 -0.2171 -0.2564 15721TIP3 H118062 2.585 10.585 2.917 -1.4167 2.9318 -1.4572 15721TIP3 H218063 2.437 10.562 2.936 -0.7519 -0.4959 0.5298 15722TIP3 OH218064 1.088 6.177 0.937 0.0766 0.2251 -0.1754 15722TIP3 H118065 1.014 6.162 0.997 0.5382 -0.7317 0.1720 15722TIP3 H218066 1.130 6.092 0.930 3.1816 1.3358 2.2813 15723TIP3 OH218067 11.437 8.099 13.591 0.8326 -0.3563 -0.4816 15723TIP3 H118068 11.513 8.054 13.554 1.7596 0.6829 0.0779 15723TIP3 H218069 11.446 8.190 13.559 0.8969 0.2345 1.1459 15724TIP3 OH218070 4.603 1.696 9.606 -0.3191 0.1870 -0.7067 15724TIP3 H118071 4.514 1.725 9.583 -0.5572 2.5778 2.5774 15724TIP3 H218072 4.658 1.771 9.587 0.0452 0.8067 2.2951 15725TIP3 OH218073 11.323 11.537 0.821 -0.6117 0.6909 -0.4146 15725TIP3 H118074 11.368 11.602 0.876 1.8291 -0.4703 -0.9215 15725TIP3 H218075 11.382 11.461 0.820 -1.2803 0.1014 -3.4196 15726TIP3 OH218076 8.763 8.226 2.304 0.2863 -0.1546 0.5897 15726TIP3 H118077 8.808 8.158 2.254 0.2932 -0.7089 1.3495 15726TIP3 H218078 8.688 8.250 2.249 0.6971 -0.2425 -0.0196 15727TIP3 OH218079 0.824 11.256 13.749 -0.0026 0.0696 -0.0986 15727TIP3 H118080 0.917 11.239 13.735 0.7621 1.5605 2.4856 15727TIP3 H218081 0.810 11.238 13.842 -2.1582 0.4646 -0.2939 15728TIP3 OH218082 7.807 1.852 9.796 0.1981 0.2963 -0.1596 15728TIP3 H118083 7.785 1.761 9.775 1.3092 0.5137 -2.5041 15728TIP3 H218084 7.854 1.846 9.880 0.1993 -1.2783 -0.2441 15729TIP3 OH218085 11.040 6.105 11.681 -0.0144 -0.1859 0.0152 15729TIP3 H118086 11.040 6.197 11.708 1.4188 -0.0347 -0.4199 15729TIP3 H218087 11.129 6.074 11.700 -0.4088 -1.4320 -0.0515 15730TIP3 OH218088 11.462 7.634 3.690 -0.3549 0.2004 -0.5407 15730TIP3 H118089 11.551 7.645 3.725 -0.4223 -4.2031 1.7368 15730TIP3 H218090 11.474 7.580 3.612 -0.9629 -0.8883 0.0891 15731TIP3 OH218091 0.346 8.378 10.881 -0.1077 -0.5947 0.3759 15731TIP3 H118092 0.309 8.387 10.969 -0.4465 -3.8714 0.6684 15731TIP3 H218093 0.438 8.402 10.891 -0.6532 1.4465 1.0194 15732TIP3 OH218094 3.075 9.376 1.675 -0.2563 0.4196 0.3407 15732TIP3 H118095 3.125 9.446 1.631 1.0905 -0.2910 0.6937 15732TIP3 H218096 3.116 9.368 1.761 -1.1307 -0.0461 0.7201 15733TIP3 OH218097 0.978 2.749 3.663 0.3398 -0.7359 -0.4059 15733TIP3 H118098 0.911 2.816 3.648 0.1176 -1.1463 -1.3207 15733TIP3 H218099 1.056 2.798 3.689 -0.0434 -0.1855 -0.2717 15734TIP3 OH218100 8.690 2.609 10.650 -0.3398 0.0273 -0.2870 15734TIP3 H118101 8.692 2.518 10.679 -0.2446 -0.1587 -0.8724 15734TIP3 H218102 8.741 2.656 10.715 -0.0529 -0.4021 -0.1991 15735TIP3 OH218103 5.178 3.202 14.269 -0.7291 -0.4633 -0.1274 15735TIP3 H118104 5.109 3.213 14.203 -0.9832 -3.0744 -0.4062 15735TIP3 H218105 5.132 3.212 14.353 -1.1980 -0.9379 -0.3220 15736TIP3 OH218106 6.843 5.318 15.432 -0.1714 -0.6753 0.1022 15736TIP3 H118107 6.911 5.325 0.037 -0.3595 0.5696 0.1802 15736TIP3 H218108 6.880 5.359 15.354 -0.7027 -0.2743 0.0532 15737TIP3 OH218109 7.501 4.739 4.038 0.8731 -0.1453 0.1976 15737TIP3 H118110 7.469 4.669 3.982 0.3689 0.8887 -0.8341 15737TIP3 H218111 7.549 4.798 3.980 1.3838 0.3202 1.0580 15738TIP3 OH218112 2.065 1.488 14.409 0.2749 0.1360 -0.2933 15738TIP3 H118113 2.042 1.580 14.402 -0.2410 -0.0060 -0.5525 15738TIP3 H218114 2.079 1.473 14.502 1.0567 0.6371 -0.3282 15739TIP3 OH218115 2.337 9.034 13.518 0.0063 0.1127 0.0004 15739TIP3 H118116 2.395 9.090 13.468 1.6825 -2.1672 -0.7786 15739TIP3 H218117 2.288 8.984 13.452 0.4265 -1.1467 0.5967 15740TIP3 OH218118 1.878 6.088 13.913 -0.5532 0.0204 0.2310 15740TIP3 H118119 1.873 6.009 13.859 -1.3358 -0.8708 1.5603 15740TIP3 H218120 1.821 6.070 13.988 -0.5756 1.7649 0.6814 15741TIP3 OH218121 6.619 3.836 3.348 -0.1080 0.4328 -0.1319 15741TIP3 H118122 6.681 3.822 3.277 2.4236 -0.0501 1.9970 15741TIP3 H218123 6.588 3.926 3.336 -0.1664 0.1726 -2.1097 15742TIP3 OH218124 2.417 8.912 0.851 -0.2138 0.3689 1.0154 15742TIP3 H118125 2.331 8.878 0.826 -1.4491 3.8319 -0.0179 15742TIP3 H218126 2.401 9.002 0.878 3.1260 1.2407 0.6008 15743TIP3 OH218127 9.725 11.880 12.119 -0.5474 -0.1608 -0.1568 15743TIP3 H118128 9.767 11.841 12.042 -1.2199 -1.0306 -0.1011 15743TIP3 H218129 9.656 11.936 12.083 -2.0164 -1.8989 -0.2092 15744TIP3 OH218130 2.127 0.913 11.221 -0.7609 0.0355 0.2133 15744TIP3 H118131 2.066 0.878 11.286 -0.2973 -0.3350 0.4512 15744TIP3 H218132 2.071 0.960 11.159 -1.1050 1.7352 1.7042 15745TIP3 OH218133 11.355 3.705 4.186 -0.5840 -0.3053 0.0323 15745TIP3 H118134 11.363 3.774 4.252 -1.1782 0.4287 -0.6404 15745TIP3 H218135 11.283 3.651 4.217 -1.7745 0.8129 -0.6477 15746TIP3 OH218136 10.346 5.496 1.941 0.2533 -0.5041 -0.3048 15746TIP3 H118137 10.344 5.467 2.032 -0.5468 -0.1117 -0.1811 15746TIP3 H218138 10.359 5.590 1.946 0.9774 -0.5772 -0.6349 15747TIP3 OH218139 10.592 9.841 2.901 -0.3174 -0.0686 -0.2317 15747TIP3 H118140 10.577 9.925 2.857 1.2121 0.9258 1.0707 15747TIP3 H218141 10.514 9.828 2.954 -0.8608 0.1855 -0.9493 15748TIP3 OH218142 5.679 6.394 5.109 -0.1462 -0.3068 -0.3307 15748TIP3 H118143 5.660 6.335 5.182 -2.7910 -1.2492 -1.6610 15748TIP3 H218144 5.696 6.336 5.035 0.3232 0.6279 -0.9760 15749TIP3 OH218145 11.256 9.367 3.298 -0.4874 0.2551 0.2179 15749TIP3 H118146 11.283 9.448 3.254 -1.2865 0.8114 0.7288 15749TIP3 H218147 11.273 9.383 3.391 0.6642 -0.7071 0.1971 15750TIP3 OH218148 11.338 4.878 14.767 -0.1568 -0.0433 0.3242 15750TIP3 H118149 11.431 4.865 14.747 0.1742 -1.0210 2.2616 15750TIP3 H218150 11.294 4.808 14.718 0.0274 0.7835 -1.0755 15751TIP3 OH218151 8.617 3.959 2.947 0.0239 0.2697 -0.1063 15751TIP3 H118152 8.647 4.024 3.010 -2.1819 1.4430 -0.1806 15751TIP3 H218153 8.550 3.909 2.995 1.5352 -1.8943 -0.1041 15752TIP3 OH218154 2.367 6.795 13.036 0.4861 -0.0979 -0.1056 15752TIP3 H118155 2.436 6.734 13.062 1.1287 1.8327 3.2282 15752TIP3 H218156 2.399 6.836 12.956 3.2970 0.7330 1.3415 15753TIP3 OH218157 8.295 7.211 15.170 0.7679 -0.0199 -0.9045 15753TIP3 H118158 8.311 7.231 15.262 1.7762 -0.4295 -0.9811 15753TIP3 H218159 8.287 7.297 15.128 -1.3852 0.2024 -0.2015 15754TIP3 OH218160 5.195 6.939 11.385 -0.3945 0.2895 0.1912 15754TIP3 H118161 5.114 6.984 11.405 -1.1754 -1.3397 0.8783 15754TIP3 H218162 5.225 6.905 11.469 0.3921 -0.0979 -0.2315 15755TIP3 OH218163 4.836 1.975 4.140 -0.4800 0.5681 0.3462 15755TIP3 H118164 4.861 1.904 4.199 -0.6830 0.5907 0.4594 15755TIP3 H218165 4.741 1.971 4.135 -0.4617 0.5192 -0.0418 15756TIP3 OH218166 7.930 9.044 10.428 0.1410 0.1075 0.1599 15756TIP3 H118167 7.835 9.035 10.430 0.1896 -0.5251 2.5505 15756TIP3 H218168 7.962 8.959 10.399 0.0023 -0.8274 2.5156 15757TIP3 OH218169 6.437 3.755 15.052 0.0563 0.6028 0.0967 15757TIP3 H118170 6.354 3.749 15.005 0.1911 2.7592 -0.5592 15757TIP3 H218171 6.486 3.824 15.006 2.4964 -1.0034 0.0811 15758TIP3 OH218172 10.447 11.577 2.725 0.3287 0.2370 -0.8376 15758TIP3 H118173 10.532 11.595 2.765 1.4954 -0.5079 -2.8611 15758TIP3 H218174 10.436 11.648 2.661 0.0405 -0.3731 -1.4737 15759TIP3 OH218175 5.460 4.162 12.414 -0.6909 -0.0781 0.0922 15759TIP3 H118176 5.466 4.257 12.425 -2.7112 0.1825 -0.7608 15759TIP3 H218177 5.440 4.130 12.502 -0.7470 0.3443 0.2388 15760TIP3 OH218178 5.766 8.223 14.200 -0.1211 -0.4784 0.9744 15760TIP3 H118179 5.838 8.160 14.207 -0.6418 -1.3051 -0.6722 15760TIP3 H218180 5.687 8.169 14.197 -0.4948 0.0510 -2.1982 15761TIP3 OH218181 1.391 9.110 15.097 -0.0814 0.6041 0.0866 15761TIP3 H118182 1.313 9.078 15.050 0.7275 -1.9551 0.3155 15761TIP3 H218183 1.465 9.080 15.044 0.7931 0.1727 1.4885 15762TIP3 OH218184 6.786 4.045 11.091 0.4994 0.3962 0.1334 15762TIP3 H118185 6.728 4.093 11.150 -0.0819 -1.6534 1.3312 15762TIP3 H218186 6.727 3.989 11.040 1.2142 0.3246 -0.6448 15763TIP3 OH218187 7.841 3.120 1.892 0.4424 -0.2730 0.4711 15763TIP3 H118188 7.882 3.068 1.961 -1.8594 -2.7506 0.1600 15763TIP3 H218189 7.805 3.055 1.831 -2.1463 1.7034 -0.2798 15764TIP3 OH218190 2.077 8.062 2.786 -0.6701 0.6191 -0.8442 15764TIP3 H118191 2.146 8.125 2.805 -0.1094 -0.2249 -0.0313 15764TIP3 H218192 2.083 7.996 2.855 0.1321 -1.4799 -2.7795 15765TIP3 OH218193 3.185 3.556 2.721 -0.1268 0.2476 0.5320 15765TIP3 H118194 3.190 3.570 2.627 0.5469 -1.9863 0.1798 15765TIP3 H218195 3.255 3.493 2.741 -1.3795 -0.7391 2.1955 15766TIP3 OH218196 5.222 12.009 12.567 0.1999 0.1275 0.2091 15766TIP3 H118197 5.205 11.945 12.498 1.6392 -0.6298 0.5188 15766TIP3 H218198 5.313 12.035 12.554 0.5500 -0.1418 1.8997 15767TIP3 OH218199 0.054 5.443 11.399 0.0618 -0.4665 -0.1367 15767TIP3 H118200 0.064 5.454 11.494 -1.2933 -1.1040 0.1016 15767TIP3 H218201 0.143 5.451 11.365 0.4532 0.8595 1.0672 15768TIP3 OH218202 0.083 2.642 10.095 -0.1097 -0.1947 -0.0654 15768TIP3 H118203 0.062 2.690 10.015 0.3579 -1.6149 -1.0801 15768TIP3 H218204 12.122 2.615 10.130 -0.2967 0.0563 -0.3181 15769TIP3 OH218205 8.011 2.069 13.941 -0.6281 0.3382 -0.0212 15769TIP3 H118206 8.038 2.075 14.032 0.8428 0.1537 -0.4224 15769TIP3 H218207 7.915 2.078 13.943 -0.5219 1.3485 1.4316 15770TIP3 OH218208 12.045 9.198 10.653 -0.6795 -0.5440 0.2847 15770TIP3 H118209 12.043 9.105 10.629 0.3512 -0.0344 -2.0505 15770TIP3 H218210 11.953 9.224 10.657 -1.1067 -2.0775 3.1232 15771TIP3 OH218211 3.278 4.417 12.816 -0.2960 0.2141 -0.3871 15771TIP3 H118212 3.201 4.465 12.846 -0.7518 -0.9308 0.3380 15771TIP3 H218213 3.338 4.419 12.891 0.0909 0.4912 -0.6988 15772TIP3 OH218214 11.271 9.626 2.797 -0.6199 -0.3606 -0.7026 15772TIP3 H118215 11.183 9.663 2.808 -0.8059 -0.7477 -0.8803 15772TIP3 H218216 11.280 9.613 2.703 -0.0797 0.3725 -0.7667 15773TIP3 OH218217 9.736 0.367 14.394 0.4229 -0.2077 -0.3676 15773TIP3 H118218 9.747 0.433 14.325 3.0614 -0.6242 -0.4662 15773TIP3 H218219 9.825 0.338 14.413 -0.5166 -2.4638 0.9574 15774TIP3 OH218220 6.605 5.415 11.595 -0.3499 0.0485 0.2787 15774TIP3 H118221 6.660 5.374 11.529 0.5737 2.0501 -0.2598 15774TIP3 H218222 6.521 5.428 11.552 -0.0902 0.3472 -0.1411 15775TIP3 OH218223 6.016 6.998 14.596 -0.1314 -0.4517 0.1378 15775TIP3 H118224 6.046 6.987 14.506 0.6347 0.9615 0.1992 15775TIP3 H218225 6.005 6.908 14.628 0.9348 -0.9879 -0.9227 15776TIP3 OH218226 1.338 4.936 11.220 -0.1417 0.3153 -0.2170 15776TIP3 H118227 1.412 4.962 11.165 -0.2245 -0.0977 -0.5312 15776TIP3 H218228 1.373 4.867 11.276 0.3818 1.8275 1.3933 15777TIP3 OH218229 7.931 0.236 5.015 -0.8151 0.5149 0.3074 15777TIP3 H118230 7.980 0.253 5.095 1.3332 -0.3316 -0.7678 15777TIP3 H218231 7.987 0.269 4.945 -0.9827 -1.9646 -1.0816 15778TIP3 OH218232 3.007 7.436 1.985 0.2346 -1.0534 -0.0602 15778TIP3 H118233 2.990 7.427 2.079 0.2646 2.0801 0.3523 15778TIP3 H218234 3.101 7.419 1.976 0.6675 0.5713 0.8777 15779TIP3 OH218235 5.049 11.926 0.264 -0.7091 0.7997 -0.1778 15779TIP3 H118236 5.029 11.988 0.194 -0.7950 0.4629 -0.4546 15779TIP3 H218237 5.092 11.853 0.219 0.3467 1.1200 0.2843 15780TIP3 OH218238 4.909 5.025 2.524 -0.0182 -0.4340 -0.0209 15780TIP3 H118239 5.005 5.021 2.531 -0.1260 -1.4227 1.2316 15780TIP3 H218240 4.892 5.014 2.430 1.2065 3.6194 -0.9081 15781TIP3 OH218241 4.443 9.571 0.591 0.0782 0.1948 0.1810 15781TIP3 H118242 4.369 9.511 0.576 1.5219 -1.2965 -1.4598 15781TIP3 H218243 4.404 9.646 0.636 -2.2164 -1.0210 0.3920 15782TIP3 OH218244 1.644 5.840 4.272 0.6369 0.4969 0.1444 15782TIP3 H118245 1.563 5.850 4.323 0.8712 -0.8894 0.8335 15782TIP3 H218246 1.618 5.860 4.182 -0.9065 -1.5090 0.0769 15783TIP3 OH218247 3.552 3.834 10.721 -0.4199 -0.5259 0.0262 15783TIP3 H118248 3.493 3.759 10.729 1.5031 -2.0067 1.4182 15783TIP3 H218249 3.528 3.891 10.794 -2.4129 0.7153 -1.4889 15784TIP3 OH218250 2.539 11.477 4.026 0.3842 -0.0444 0.3493 15784TIP3 H118251 2.512 11.512 3.941 -1.4099 -0.3682 0.7459 15784TIP3 H218252 2.573 11.554 4.074 0.7103 0.2747 -0.3780 15785TIP3 OH218253 4.901 4.884 2.768 -0.0340 -0.0405 -0.0058 15785TIP3 H118254 4.816 4.915 2.800 1.0927 1.2448 1.9127 15785TIP3 H218255 4.955 4.963 2.765 1.4668 -1.0416 0.0754 15786TIP3 OH218256 8.385 2.962 9.428 -0.4624 0.1157 -0.7071 15786TIP3 H118257 8.440 3.024 9.475 0.4971 -1.1012 -0.1609 15786TIP3 H218258 8.349 2.905 9.496 -0.8335 -0.3114 -1.2472 15787TIP3 OH218259 2.546 1.535 12.193 0.3768 0.2468 -0.8685 15787TIP3 H118260 2.507 1.594 12.257 0.6941 0.5510 -0.9542 15787TIP3 H218261 2.587 1.593 12.128 1.4139 -0.0589 -0.5122 15788TIP3 OH218262 11.591 12.078 5.594 -0.0516 0.4106 -0.1238 15788TIP3 H118263 11.544 11.994 5.600 0.6815 -0.0634 -0.8026 15788TIP3 H218264 11.620 12.095 5.684 -0.4132 0.0591 0.0633 15789TIP3 OH218265 1.410 0.731 3.154 -0.0320 0.0133 -0.8213 15789TIP3 H118266 1.460 0.678 3.217 1.5511 -0.0135 -2.0374 15789TIP3 H218267 1.349 0.781 3.208 0.0468 -1.3141 0.5681 15790TIP3 OH218268 10.358 0.832 1.355 0.4539 -0.0842 0.2687 15790TIP3 H118269 10.414 0.822 1.277 0.0980 1.7316 -0.2671 15790TIP3 H218270 10.326 0.922 1.350 -1.8290 -0.7918 1.0367 15791TIP3 OH218271 1.393 8.395 3.939 -0.6192 -0.1221 0.7822 15791TIP3 H118272 1.328 8.337 3.978 -1.6537 2.3556 3.1431 15791TIP3 H218273 1.477 8.350 3.952 -1.4411 -1.4584 1.6833 15792TIP3 OH218274 9.905 2.102 9.861 0.0424 0.4035 0.1312 15792TIP3 H118275 9.906 2.175 9.923 -1.2151 -0.4998 1.3076 15792TIP3 H218276 9.813 2.076 9.857 0.5876 -1.9111 0.7948 15793TIP3 OH218277 11.821 5.751 3.011 0.2562 -1.0036 0.2011 15793TIP3 H118278 11.823 5.770 2.917 -1.8267 1.4311 0.5132 15793TIP3 H218279 11.730 5.727 3.028 0.1049 0.5318 1.8536 15794TIP3 OH218280 5.679 1.331 4.865 -0.2656 0.6084 -0.0201 15794TIP3 H118281 5.658 1.245 4.828 -0.3183 0.6715 -0.1422 15794TIP3 H218282 5.747 1.315 4.929 3.1638 0.9896 -3.1968 15795TIP3 OH218283 10.583 10.299 11.222 0.2297 -0.3289 -0.4164 15795TIP3 H118284 10.649 10.368 11.214 -0.3749 0.2507 -0.5271 15795TIP3 H218285 10.617 10.241 11.290 1.0555 -0.2793 -0.7778 15796TIP3 OH218286 7.026 1.721 13.714 -0.0678 0.0048 -0.6108 15796TIP3 H118287 7.037 1.816 13.707 -2.0177 0.3127 -0.0295 15796TIP3 H218288 6.959 1.700 13.648 -0.0440 -0.8939 -0.3593 15797TIP3 OH218289 5.674 1.355 2.631 -0.9065 0.5425 0.1527 15797TIP3 H118290 5.638 1.269 2.613 1.1732 0.0978 -2.5557 15797TIP3 H218291 5.597 1.412 2.639 -2.2862 -0.8773 -2.0809 15798TIP3 OH218292 3.075 9.535 2.587 0.6625 -0.5544 -0.9126 15798TIP3 H118293 2.987 9.533 2.625 0.3758 1.9723 -1.2745 15798TIP3 H218294 3.061 9.545 2.493 1.2784 1.0231 -0.8684 15799TIP3 OH218295 7.169 5.688 4.276 0.1651 0.3036 0.0732 15799TIP3 H118296 7.086 5.663 4.236 0.2872 -2.3629 1.2518 15799TIP3 H218297 7.234 5.673 4.207 -0.1577 0.7220 -0.3204 15800TIP3 OH218298 10.566 7.136 12.522 -0.0099 -0.5250 -0.1341 15800TIP3 H118299 10.597 7.139 12.613 0.5961 -0.9872 -0.3155 15800TIP3 H218300 10.645 7.117 12.471 -0.5404 -1.4040 -0.6412 15801TIP3 OH218301 5.868 2.921 12.254 0.7212 -0.5680 0.0781 15801TIP3 H118302 5.870 2.894 12.162 1.4051 -2.0538 0.5004 15801TIP3 H218303 5.829 3.009 12.252 0.0622 -0.8588 -1.5485 15802TIP3 OH218304 1.325 0.517 14.515 0.2702 0.2987 -0.3104 15802TIP3 H118305 1.311 0.467 14.435 1.3295 -0.6058 0.0367 15802TIP3 H218306 1.396 0.471 14.560 -0.9936 0.1464 1.6803 15803TIP3 OH218307 5.352 5.601 15.174 0.0825 -0.0919 -0.3626 15803TIP3 H118308 5.328 5.641 15.090 0.4894 -0.5449 -0.6939 15803TIP3 H218309 5.268 5.585 15.217 -0.1438 -0.1712 -0.8263 15804TIP3 OH218310 8.500 11.339 5.411 -0.6140 -0.3120 -0.4374 15804TIP3 H118311 8.448 11.402 5.461 -0.7621 -2.8256 2.9397 15804TIP3 H218312 8.539 11.282 5.478 3.2202 -1.0734 -3.0036 15805TIP3 OH218313 11.468 11.589 4.165 -0.0693 0.0465 -0.5331 15805TIP3 H118314 11.509 11.615 4.247 0.7121 0.7620 -1.1291 15805TIP3 H218315 11.541 11.581 4.103 -0.4156 -2.2432 -0.7559 15806TIP3 OH218316 5.379 0.134 0.838 0.2452 0.0722 0.2097 15806TIP3 H118317 5.292 0.103 0.815 0.5339 -0.0414 -0.7430 15806TIP3 H218318 5.427 0.055 0.864 0.1710 0.0923 0.4139 15807TIP3 OH218319 0.945 0.451 2.163 0.2488 0.4246 0.4282 15807TIP3 H118320 0.912 0.379 2.217 -1.8117 0.5426 -0.5879 15807TIP3 H218321 0.875 0.468 2.100 1.9433 1.3052 -1.3229 15808TIP3 OH218322 8.220 10.586 10.826 -0.4059 -0.1455 0.2424 15808TIP3 H118323 8.274 10.664 10.842 -2.4809 1.3900 0.1837 15808TIP3 H218324 8.192 10.558 10.913 -0.1927 -0.4483 0.2157 15809TIP3 OH218325 0.753 0.412 11.523 0.4431 -0.6870 0.1170 15809TIP3 H118326 0.833 0.441 11.480 -0.3968 1.5448 -0.0617 15809TIP3 H218327 0.689 0.403 11.452 0.1735 -1.2141 0.4144 15810TIP3 OH218328 9.021 3.016 0.643 0.2898 -0.4752 0.0221 15810TIP3 H118329 9.110 3.048 0.626 -0.0346 0.7471 0.5279 15810TIP3 H218330 8.988 3.072 0.713 -1.0611 -0.5680 -0.5050 15811TIP3 OH218331 0.309 10.144 4.138 0.3929 0.4995 0.1858 15811TIP3 H118332 0.284 10.052 4.125 0.1059 0.7066 -0.7787 15811TIP3 H218333 0.225 10.190 4.142 0.5526 0.7943 0.1052 15812TIP3 OH218334 2.532 0.435 0.473 -0.0125 0.4072 0.2038 15812TIP3 H118335 2.445 0.470 0.452 0.5475 0.4413 -2.4220 15812TIP3 H218336 2.517 0.345 0.498 -0.8940 0.6889 0.7127 15813TIP3 OH218337 10.803 6.915 1.370 -0.5673 0.0051 0.1119 15813TIP3 H118338 10.793 6.834 1.419 -0.8951 0.7383 1.2918 15813TIP3 H218339 10.872 6.896 1.306 -1.6397 -1.6250 -0.6085 15814TIP3 OH218340 8.781 2.407 0.934 0.0983 -0.1655 -0.1320 15814TIP3 H118341 8.746 2.496 0.940 0.2738 -0.1722 1.1636 15814TIP3 H218342 8.705 2.353 0.911 -0.4149 0.0630 0.9528 15815TIP3 OH218343 5.972 3.913 13.119 -0.0937 -0.2794 -0.4700 15815TIP3 H118344 6.012 3.858 13.051 0.7757 0.9388 -0.9736 15815TIP3 H218345 5.906 3.857 13.158 -0.7172 -0.9904 -2.4043 15816TIP3 OH218346 6.039 10.292 3.973 0.0744 0.0971 -0.3464 15816TIP3 H118347 6.031 10.206 4.014 1.5841 0.4726 0.8255 15816TIP3 H218348 6.122 10.289 3.925 0.9584 1.3873 1.0185 15817TIP3 OH218349 9.654 7.445 2.680 -0.0724 -0.2733 0.3720 15817TIP3 H118350 9.661 7.490 2.764 0.6671 -1.1590 0.8112 15817TIP3 H218351 9.598 7.370 2.698 -1.1929 0.3722 -0.3185 15818TIP3 OH218352 2.504 4.872 10.789 0.2886 0.0892 -0.0623 15818TIP3 H118353 2.570 4.938 10.809 1.8783 -1.2423 -0.6058 15818TIP3 H218354 2.478 4.889 10.699 -1.3962 1.6131 0.6572 15819TIP3 OH218355 3.901 4.930 1.327 -0.2134 0.5721 0.2698 15819TIP3 H118356 3.846 5.007 1.336 -0.4649 0.5134 -0.6126 15819TIP3 H218357 3.959 4.931 1.403 -1.4988 0.5734 1.2637 15820TIP3 OH218358 8.502 0.910 9.788 -0.1087 0.1618 -0.2263 15820TIP3 H118359 8.462 0.871 9.710 -0.4067 1.5402 -0.7968 15820TIP3 H218360 8.461 0.996 9.795 -0.1804 0.0254 1.5476 15821TIP3 OH218361 3.070 1.935 9.569 -0.6948 -0.6495 -0.1653 15821TIP3 H118362 3.006 1.864 9.573 -0.0640 -1.1978 0.3493 15821TIP3 H218363 3.092 1.943 9.476 0.8574 -2.6162 -0.0180 15822TIP3 OH218364 5.461 6.168 4.128 0.4111 -0.1004 -0.3113 15822TIP3 H118365 5.378 6.208 4.154 0.9803 1.5707 -0.8887 15822TIP3 H218366 5.437 6.086 4.085 -0.8028 -0.5111 1.0770 15823TIP3 OH218367 2.924 3.211 12.133 -0.1586 0.5583 0.0725 15823TIP3 H118368 2.918 3.209 12.229 -1.8093 -2.7169 0.0305 15823TIP3 H218369 2.922 3.304 12.112 0.5483 1.4271 3.1917 15824TIP3 OH218370 6.215 12.018 0.384 0.4525 0.1189 -0.1194 15824TIP3 H118371 6.257 12.069 0.453 -0.0885 -1.4757 1.4600 15824TIP3 H218372 6.124 12.046 0.385 -0.4116 -2.3882 2.3833 15825TIP3 OH218373 10.350 6.692 13.624 0.6107 -0.3075 0.3486 15825TIP3 H118374 10.414 6.632 13.585 -0.8924 -1.4563 -0.4533 15825TIP3 H218375 10.331 6.756 13.556 -0.6734 -1.2555 -0.2278 15826TIP3 OH218376 2.652 1.409 15.079 -0.8645 0.1868 -0.2864 15826TIP3 H118377 2.572 1.399 15.027 1.1122 -0.4958 -3.4492 15826TIP3 H218378 2.675 1.319 15.105 -0.2717 0.1774 -0.8234 15827TIP3 OH218379 1.707 8.775 10.649 -0.2250 -0.6243 -0.3036 15827TIP3 H118380 1.627 8.785 10.701 -0.4951 0.7918 -0.9644 15827TIP3 H218381 1.757 8.708 10.696 -1.6077 -1.2574 0.3376 15828TIP3 OH218382 5.343 8.305 13.728 -0.0400 0.1974 -0.3596 15828TIP3 H118383 5.420 8.272 13.773 0.2880 1.6966 0.2480 15828TIP3 H218384 5.329 8.392 13.765 -1.4264 0.3600 -1.1840 15829TIP3 OH218385 7.305 7.264 14.019 0.2772 -0.2286 0.1402 15829TIP3 H118386 7.386 7.224 14.051 0.7254 0.0263 -0.6525 15829TIP3 H218387 7.299 7.235 13.928 0.3011 1.0264 -0.2771 15830TIP3 OH218388 0.249 3.149 4.392 0.6756 0.3642 -0.0034 15830TIP3 H118389 0.239 3.178 4.483 1.1934 0.0777 0.1456 15830TIP3 H218390 0.209 3.219 4.340 -0.6289 0.0116 0.4900 15831TIP3 OH218391 6.347 5.474 9.880 -0.0830 -0.3543 -0.0110 15831TIP3 H118392 6.366 5.382 9.900 -0.2080 -0.6488 -1.1957 15831TIP3 H218393 6.304 5.507 9.959 -4.3863 -2.5708 -1.1030 15832TIP3 OH218394 10.093 6.932 11.288 0.5683 0.9366 0.3131 15832TIP3 H118395 10.042 6.911 11.210 0.6026 0.8690 0.3089 15832TIP3 H218396 10.050 7.008 11.326 0.6346 1.0529 0.1520 15833TIP3 OH218397 9.141 11.694 14.266 -0.2304 -0.3072 -0.0353 15833TIP3 H118398 9.206 11.741 14.319 -0.0784 -0.5814 0.0247 15833TIP3 H218399 9.150 11.602 14.293 0.5193 -0.6080 -1.2079 15834TIP3 OH218400 8.593 9.735 3.633 -0.6086 0.1497 0.1473 15834TIP3 H118401 8.509 9.751 3.591 0.5060 1.1986 -1.8637 15834TIP3 H218402 8.587 9.778 3.718 -1.9847 0.4670 -0.0965 15835TIP3 OH218403 6.722 11.391 13.563 -0.4873 -0.6639 0.1822 15835TIP3 H118404 6.629 11.365 13.562 -0.6147 -0.2179 0.3962 15835TIP3 H218405 6.769 11.309 13.546 -0.9100 -0.9299 0.2639 15836TIP3 OH218406 11.720 1.063 11.707 0.3926 0.0375 0.1299 15836TIP3 H118407 11.728 0.998 11.637 -4.2211 -1.4747 0.6168 15836TIP3 H218408 11.675 1.137 11.666 4.0679 2.4445 0.0053 15837TIP3 OH218409 2.675 2.870 14.685 -0.4266 0.0980 -0.1330 15837TIP3 H118410 2.628 2.953 14.687 0.3931 0.5746 0.0794 15837TIP3 H218411 2.739 2.880 14.614 1.0543 0.4555 1.1873 15838TIP3 OH218412 11.583 10.251 1.905 -0.4321 -0.0719 -0.5463 15838TIP3 H118413 11.624 10.333 1.879 0.4547 -0.0960 0.7087 15838TIP3 H218414 11.653 10.186 1.899 -1.7089 -1.3703 -4.1304 15839TIP3 OH218415 1.816 4.674 13.664 -0.0093 0.1669 -0.0010 15839TIP3 H118416 1.868 4.683 13.743 -0.2995 1.5320 0.0450 15839TIP3 H218417 1.727 4.659 13.696 0.1352 -0.9624 -0.0830 15840TIP3 OH218418 2.060 2.621 14.787 -0.4022 0.5323 -0.0776 15840TIP3 H118419 2.044 2.636 14.694 1.1115 1.0925 -0.2612 15840TIP3 H218420 1.976 2.589 14.821 -0.4527 -1.6729 -2.0354 15841TIP3 OH218421 8.800 10.986 10.500 -0.0476 -0.3597 0.3214 15841TIP3 H118422 8.805 10.954 10.410 -0.1652 -0.5270 0.3744 15841TIP3 H218423 8.891 10.984 10.531 0.1347 0.6560 -0.1237 15842TIP3 OH218424 1.706 9.496 10.826 0.1885 0.1493 0.1703 15842TIP3 H118425 1.700 9.582 10.784 0.7805 0.0000 -0.2466 15842TIP3 H218426 1.654 9.503 10.905 -1.7702 0.1562 -1.0579 15843TIP3 OH218427 7.118 12.019 15.135 -0.1159 -1.0038 -0.0652 15843TIP3 H118428 7.070 11.937 15.131 -1.8800 0.0062 -0.6850 15843TIP3 H218429 7.210 11.994 15.120 -0.8292 -2.6412 -2.1597 15844TIP3 OH218430 11.571 6.307 5.805 0.3337 -0.3826 -0.2892 15844TIP3 H118431 11.487 6.353 5.809 1.0762 1.1931 -1.5664 15844TIP3 H218432 11.554 6.223 5.847 -1.3924 0.6066 1.1502 15845TIP3 OH218433 3.605 0.968 1.053 0.1880 -0.2003 0.6037 15845TIP3 H118434 3.647 0.943 1.135 0.7594 2.0637 1.0900 15845TIP3 H218435 3.511 0.966 1.072 0.1649 -2.1538 0.4917 15846TIP3 OH218436 0.084 8.464 14.266 0.2753 0.0921 0.3808 15846TIP3 H118437 0.129 8.397 14.317 2.1592 1.1857 0.2471 15846TIP3 H218438 0.135 8.471 14.186 -0.5787 0.8900 -0.1080 15847TIP3 OH218439 11.837 5.643 1.511 -0.6668 0.5734 0.3903 15847TIP3 H118440 11.819 5.581 1.582 -0.6073 -1.2215 -1.0582 15847TIP3 H218441 11.931 5.656 1.513 -0.3234 -1.2881 -0.6748 15848TIP3 OH218442 4.481 8.502 14.950 -0.1306 -0.2414 -0.3829 15848TIP3 H118443 4.572 8.472 14.946 0.4995 1.1047 1.9673 15848TIP3 H218444 4.432 8.425 14.978 0.7416 -0.3232 1.0256 15849TIP3 OH218445 2.356 1.154 14.812 -0.1115 0.0347 0.8261 15849TIP3 H118446 2.355 1.086 14.879 0.2360 1.1273 1.9748 15849TIP3 H218447 2.355 1.236 14.861 1.0805 0.8807 -0.4830 15850TIP3 OH218448 6.368 12.121 12.062 0.6792 -0.8470 0.4229 15850TIP3 H118449 6.421 12.088 12.134 1.8053 2.3083 1.1672 15850TIP3 H218450 6.430 0.008 11.990 0.3748 -0.2050 0.2535 15851TIP3 OH218451 2.745 8.495 4.428 0.0129 -0.1987 0.0017 15851TIP3 H118452 2.792 8.423 4.387 -1.6337 -1.6374 0.4999 15851TIP3 H218453 2.715 8.548 4.354 2.3450 0.7860 -0.3211 15852TIP3 OH218454 10.551 5.049 4.410 0.9846 -0.3370 -0.9755 15852TIP3 H118455 10.467 5.080 4.444 1.0155 0.6067 -1.7107 15852TIP3 H218456 10.580 4.983 4.473 -1.1910 -2.0796 -1.6479 15853TIP3 OH218457 2.741 2.452 1.010 -0.1814 -0.0260 -0.4247 15853TIP3 H118458 2.833 2.455 0.985 -0.4038 -0.2893 -1.2938 15853TIP3 H218459 2.742 2.456 1.106 0.6691 1.2917 -0.4676 15854TIP3 OH218460 0.045 1.495 15.154 0.0893 -0.5526 0.3294 15854TIP3 H118461 0.080 1.503 15.243 0.0678 -0.2564 0.3097 15854TIP3 H218462 12.075 1.482 15.167 0.1844 -1.2311 0.3767 15855TIP3 OH218463 11.592 10.542 13.969 0.6402 -0.1908 0.2607 15855TIP3 H118464 11.610 10.618 14.025 2.9857 -0.7288 0.3724 15855TIP3 H218465 11.575 10.471 14.031 -0.6958 0.0244 0.1700 15856TIP3 OH218466 9.726 7.993 12.469 -0.8078 -0.3823 -0.2349 15856TIP3 H118467 9.680 7.909 12.466 0.6322 -1.2273 0.5297 15856TIP3 H218468 9.795 7.986 12.404 0.4420 -0.5147 1.0416 15857TIP3 OH218469 10.852 9.622 14.776 -0.7140 -0.1746 -0.1571 15857TIP3 H118470 10.810 9.681 14.839 -2.0461 -0.5473 -0.6587 15857TIP3 H218471 10.812 9.644 14.693 -0.1067 -0.7617 -0.6125 15858TIP3 OH218472 7.365 11.109 14.792 -0.6403 0.2794 0.5945 15858TIP3 H118473 7.311 11.140 14.719 -0.2726 1.9204 0.9796 15858TIP3 H218474 7.377 11.186 14.847 -0.5047 -0.8092 2.1553 15859TIP3 OH218475 2.880 4.044 2.193 -0.4801 0.1724 -0.3192 15859TIP3 H118476 2.790 4.077 2.194 -1.0390 -1.2609 1.7149 15859TIP3 H218477 2.901 4.036 2.100 -2.9557 -0.7525 -0.8694 15860TIP3 OH218478 1.678 1.012 3.840 0.1707 0.1853 -0.5231 15860TIP3 H118479 1.608 1.028 3.777 -2.5521 -1.1340 1.9806 15860TIP3 H218480 1.637 0.963 3.911 3.6801 -0.7663 1.0791 15861TIP3 OH218481 8.157 1.471 15.281 -0.3443 -0.4270 0.1773 15861TIP3 H118482 8.096 1.458 15.209 -0.1001 0.9074 -0.2883 15861TIP3 H218483 8.129 1.408 15.348 -2.4290 0.3402 0.0957 15862TIP3 OH218484 4.435 2.765 13.180 0.0160 -0.2756 0.2796 15862TIP3 H118485 4.390 2.834 13.228 0.4662 -0.3107 0.7655 15862TIP3 H218486 4.498 2.729 13.243 0.2135 -0.7131 -0.1584 15863TIP3 OH218487 9.944 8.900 15.401 0.1188 0.0866 -0.5516 15863TIP3 H118488 9.867 8.949 15.373 -0.3110 -0.4573 -0.3381 15863TIP3 H218489 9.928 8.811 15.371 0.1744 -0.2618 0.4341 15864TIP3 OH218490 1.616 0.939 12.092 -0.5018 -0.1788 0.2898 15864TIP3 H118491 1.660 1.001 12.150 0.5140 -1.1570 0.5979 15864TIP3 H218492 1.686 0.896 12.045 -1.1901 -1.0226 0.0066 15865TIP3 OH218493 1.994 2.759 3.407 0.0317 -0.0784 0.4164 15865TIP3 H118494 2.059 2.689 3.418 -0.8497 -0.9031 0.5873 15865TIP3 H218495 1.994 2.778 3.313 0.4972 -0.1013 0.4124 15866TIP3 OH218496 6.180 10.077 1.416 -0.4258 -0.1983 -0.2593 15866TIP3 H118497 6.244 10.134 1.460 0.1819 -0.8975 -0.2073 15866TIP3 H218498 6.194 9.991 1.456 1.1364 -1.2148 -2.7561 15867TIP3 OH218499 10.349 1.131 11.422 -0.2614 -0.0711 0.4121 15867TIP3 H118500 10.334 1.089 11.507 1.2866 -0.5731 0.4844 15867TIP3 H218501 10.395 1.212 11.443 -0.8399 0.3449 0.1056 15868TIP3 OH218502 2.946 10.780 2.887 -0.8452 -0.5256 -0.2885 15868TIP3 H118503 2.869 10.753 2.838 -1.1615 -0.4536 0.1617 15868TIP3 H218504 2.949 10.719 2.961 0.3909 -1.5149 -1.0981 15869TIP3 OH218505 9.888 5.012 10.712 -0.5273 -0.1212 0.0516 15869TIP3 H118506 9.890 5.046 10.623 0.4020 1.0037 0.4691 15869TIP3 H218507 9.892 4.917 10.703 0.9258 0.0206 -1.0788 15870TIP3 OH218508 0.158 1.631 11.683 -0.0135 -0.5269 0.3689 15870TIP3 H118509 0.191 1.694 11.619 -2.1345 1.3195 0.9722 15870TIP3 H218510 0.142 1.551 11.632 0.1095 0.2938 -0.9993 15871TIP3 OH218511 10.648 8.276 2.500 -0.2027 -0.9429 0.2339 15871TIP3 H118512 10.592 8.217 2.449 -0.2822 -0.9317 0.3078 15871TIP3 H218513 10.737 8.255 2.472 -0.2466 -0.9363 0.0906 15872TIP3 OH218514 4.590 11.320 5.244 0.1934 0.3199 -0.3152 15872TIP3 H118515 4.535 11.319 5.165 -3.2990 0.3752 1.8996 15872TIP3 H218516 4.587 11.230 5.277 0.5942 0.5689 0.4241 15873TIP3 OH218517 7.351 6.863 8.572 -0.4790 -0.0806 0.6507 15873TIP3 H118518 7.340 6.860 8.477 2.2514 -1.1510 0.2833 15873TIP3 H218519 7.396 6.947 8.588 -0.1887 -0.2781 0.8844 15874TIP3 OH218520 11.460 3.463 12.191 0.2653 0.4825 0.0582 15874TIP3 H118521 11.520 3.421 12.252 -0.5200 -0.0934 0.4472 15874TIP3 H218522 11.506 3.542 12.163 1.4818 -0.2915 -0.1849 15875TIP3 OH218523 8.462 3.482 4.877 -0.0809 -0.8402 -0.2070 15875TIP3 H118524 8.396 3.551 4.866 0.8468 -0.1678 -2.1196 15875TIP3 H218525 8.489 3.489 4.969 -0.6473 0.7814 -0.1255 15876TIP3 OH218526 3.800 0.106 12.091 0.4871 -0.1519 -0.4781 15876TIP3 H118527 3.836 0.175 12.035 0.1386 0.3498 -0.0847 15876TIP3 H218528 3.768 0.040 12.029 -0.4634 0.6884 -0.8922 15877TIP3 OH218529 3.714 3.950 5.946 0.2554 -0.3637 -0.3274 15877TIP3 H118530 3.718 4.030 5.997 -1.5527 0.1728 -0.9415 15877TIP3 H218531 3.796 3.904 5.965 0.9994 1.2850 0.5758 15878TIP3 OH218532 7.991 5.703 12.069 -0.5019 0.0960 0.3810 15878TIP3 H118533 7.948 5.789 12.080 -0.5042 0.0057 1.1308 15878TIP3 H218534 7.987 5.664 12.156 -1.7308 -1.2544 -0.2486 15879TIP3 OH218535 3.930 0.658 14.671 -0.3423 -0.3214 0.4828 15879TIP3 H118536 3.856 0.624 14.621 0.3335 0.5903 -1.2226 15879TIP3 H218537 3.983 0.581 14.689 1.2304 -0.3879 -3.4172 15880TIP3 OH218538 2.824 11.262 3.228 -0.4455 0.2885 0.0964 15880TIP3 H118539 2.756 11.202 3.196 -0.6677 -1.3731 3.3068 15880TIP3 H218540 2.899 11.247 3.169 -1.0326 -2.0082 -0.1618 15881TIP3 OH218541 8.165 10.783 2.016 -0.1407 0.4471 0.1440 15881TIP3 H118542 8.181 10.695 1.981 0.3934 0.1863 0.9958 15881TIP3 H218543 8.252 10.818 2.033 -0.2490 1.9440 -2.0022 15882TIP3 OH218544 2.525 7.854 11.735 0.7926 -0.1150 -0.2947 15882TIP3 H118545 2.547 7.937 11.693 1.7523 0.0083 0.4128 15882TIP3 H218546 2.438 7.832 11.702 0.9378 0.6827 -1.2395 15883TIP3 OH218547 1.613 3.850 9.611 0.0090 1.0534 0.2861 15883TIP3 H118548 1.697 3.805 9.624 -0.0884 1.2200 1.6875 15883TIP3 H218549 1.554 3.784 9.576 -0.1427 0.0290 2.3434 15884TIP3 OH218550 8.400 1.682 8.834 -0.2816 -0.1891 0.2540 15884TIP3 H118551 8.379 1.769 8.799 0.4345 0.4947 1.4358 15884TIP3 H218552 8.433 1.633 8.758 0.6553 1.0400 -0.1786 15885TIP3 OH218553 1.861 2.042 14.317 0.1968 0.0689 -0.4501 15885TIP3 H118554 1.803 1.970 14.341 -0.4271 0.9065 0.6238 15885TIP3 H218555 1.818 2.120 14.351 0.3917 1.0927 -2.3646 15886TIP3 OH218556 7.248 3.032 13.334 -0.0044 -0.0888 0.0016 15886TIP3 H118557 7.303 3.031 13.413 -1.1480 0.8709 0.8429 15886TIP3 H218558 7.210 3.120 13.333 -1.1044 -0.5589 -0.8622 15887TIP3 OH218559 8.196 11.317 11.340 0.6129 -0.0787 -0.2564 15887TIP3 H118560 8.230 11.274 11.418 1.0799 0.9479 0.1332 15887TIP3 H218561 8.164 11.246 11.285 2.9871 -1.0965 -0.4428 15888TIP3 OH218562 11.820 4.333 14.329 -0.5346 0.1121 -0.1576 15888TIP3 H118563 11.849 4.273 14.260 -0.8679 -0.1380 -0.0806 15888TIP3 H218564 11.736 4.298 14.358 -1.8868 1.9180 -1.6922 15889TIP3 OH218565 3.069 8.218 14.590 0.3193 0.0074 0.3458 15889TIP3 H118566 3.019 8.270 14.527 1.0138 -0.2209 -0.4092 15889TIP3 H218567 3.152 8.265 14.599 0.7277 -0.6527 0.0872 15890TIP3 OH218568 11.568 3.983 11.998 0.3651 -0.2700 -0.3281 15890TIP3 H118569 11.617 4.036 12.062 0.8409 -0.8785 -0.1785 15890TIP3 H218570 11.633 3.960 11.932 0.1739 -0.7167 -0.3620 15891TIP3 OH218571 2.904 11.941 13.913 0.0916 -0.0236 -0.3810 15891TIP3 H118572 2.832 11.991 13.874 0.5067 -0.4830 -1.8010 15891TIP3 H218573 2.952 12.004 13.966 -1.0572 0.4003 0.1838 15892TIP3 OH218574 8.586 4.709 3.959 0.2167 0.1869 -0.4191 15892TIP3 H118575 8.620 4.725 4.046 -0.3098 -2.3797 0.3395 15892TIP3 H218576 8.643 4.642 3.922 0.4873 1.2745 -2.1452 15893TIP3 OH218577 1.368 3.457 14.510 -0.2630 -0.1198 -0.0589 15893TIP3 H118578 1.317 3.528 14.471 0.9348 1.1793 0.6252 15893TIP3 H218579 1.400 3.406 14.436 -0.1700 0.7651 -0.6442 15894TIP3 OH218580 10.716 0.661 0.151 0.0992 0.0830 0.0571 15894TIP3 H118581 10.733 0.660 0.057 1.4217 -0.1348 0.2768 15894TIP3 H218582 10.625 0.632 0.159 0.2896 -0.9580 -1.1047 15895TIP3 OH218583 12.086 3.956 13.432 -0.4571 -0.0996 -0.0386 15895TIP3 H118584 12.087 3.992 13.520 1.3494 1.1918 -0.5149 15895TIP3 H218585 12.052 3.868 13.442 0.4870 -0.2832 2.0792 15896TIP3 OH218586 9.297 5.022 12.104 0.0348 -0.1807 0.3536 15896TIP3 H118587 9.250 4.945 12.071 0.5108 -0.6456 0.7492 15896TIP3 H218588 9.389 5.001 12.092 0.2431 -0.4215 2.0301 15897TIP3 OH218589 1.933 5.431 0.054 -0.4088 -0.2086 0.0691 15897TIP3 H118590 1.864 5.432 15.449 0.9909 0.0530 -1.4653 15897TIP3 H218591 1.887 5.430 0.137 -2.3055 2.7719 -0.8010 15898TIP3 OH218592 10.765 1.737 0.055 -0.0667 -0.4037 0.3256 15898TIP3 H118593 10.841 1.681 0.040 1.1274 1.3943 -0.6521 15898TIP3 H218594 10.713 1.730 15.436 0.0548 -0.1630 0.2246 15899TIP3 OH218595 6.289 1.217 2.090 0.0512 0.4099 -0.2018 15899TIP3 H118596 6.251 1.169 2.164 1.2233 0.5466 0.5160 15899TIP3 H218597 6.353 1.157 2.053 1.3597 1.2926 0.5521 15900TIP3 OH218598 11.539 6.789 12.001 -0.0362 -0.2101 0.3378 15900TIP3 H118599 11.571 6.879 12.007 -0.5672 -0.0505 0.8858 15900TIP3 H218600 11.608 6.741 11.955 -0.4500 0.8173 -1.4641 15901TIP3 OH218601 9.470 0.858 13.227 0.8383 -0.0934 0.5556 15901TIP3 H118602 9.536 0.807 13.180 1.0277 0.4826 0.1973 15901TIP3 H218603 9.436 0.797 13.293 2.1497 -0.2320 1.1483 15902TIP3 OH218604 5.252 5.581 14.135 -0.0344 -0.4877 0.0587 15902TIP3 H118605 5.183 5.534 14.181 -1.1239 2.4135 1.6580 15902TIP3 H218606 5.209 5.624 14.062 0.5210 -0.4407 -0.2495 15903TIP3 OH218607 11.589 7.933 2.961 0.2621 -0.1810 0.1910 15903TIP3 H118608 11.510 7.880 2.972 -0.5286 0.4731 -1.8050 15903TIP3 H218609 11.593 7.988 3.039 -1.0352 -0.5039 0.5054 15904TIP3 OH218610 6.011 2.813 1.161 -0.0037 0.3802 0.1409 15904TIP3 H118611 5.919 2.789 1.165 0.2551 -0.5069 1.5324 15904TIP3 H218612 6.011 2.907 1.140 -1.2814 0.7265 1.5157 15905TIP3 OH218613 9.196 9.766 3.030 0.0871 0.0326 0.5805 15905TIP3 H118614 9.159 9.682 3.057 2.2122 -1.1285 0.0376 15905TIP3 H218615 9.188 9.767 2.935 -1.3021 1.1644 0.6738 15906TIP3 OH218616 0.465 2.857 2.512 0.6125 -0.1200 0.3360 15906TIP3 H118617 0.462 2.826 2.421 0.3515 0.3426 0.1867 15906TIP3 H218618 0.473 2.777 2.564 0.8105 -0.3853 -0.0965 15907TIP3 OH218619 0.777 6.179 1.062 -0.5921 0.5316 -0.4443 15907TIP3 H118620 0.785 6.190 0.967 0.1914 0.7431 -0.3618 15907TIP3 H218621 0.816 6.258 1.098 0.4125 -0.1764 0.0719 15908TIP3 OH218622 4.506 1.500 10.569 -0.4791 -0.0331 -0.8469 15908TIP3 H118623 4.469 1.441 10.635 2.7576 -0.5649 0.6738 15908TIP3 H218624 4.527 1.580 10.617 -0.1522 0.4416 -1.7564 15909TIP3 OH218625 5.465 0.611 12.968 0.2420 -1.1059 0.0519 15909TIP3 H118626 5.474 0.516 12.974 0.7067 -1.1164 -0.6778 15909TIP3 H218627 5.384 0.630 13.016 -0.5841 -2.0221 -0.9133 15910TIP3 OH218628 10.814 9.886 4.759 0.8561 -0.5254 -0.2055 15910TIP3 H118629 10.785 9.810 4.709 -1.8095 -0.5152 1.1518 15910TIP3 H218630 10.894 9.857 4.803 -0.5025 -2.8747 0.8878 15911TIP3 OH218631 5.820 2.670 2.434 -0.4760 0.4733 -0.3028 15911TIP3 H118632 5.802 2.579 2.458 1.6795 0.2497 0.7358 15911TIP3 H218633 5.734 2.712 2.431 -1.3378 -0.8427 2.5024 15912TIP3 OH218634 3.422 8.772 2.824 -0.2282 -0.2070 -0.6557 15912TIP3 H118635 3.496 8.734 2.775 -0.4341 0.5766 -1.6040 15912TIP3 H218636 3.463 8.816 2.898 0.2315 -0.0841 -0.9721 15913TIP3 OH218637 0.913 1.988 2.186 -0.3008 -0.1620 0.0438 15913TIP3 H118638 0.970 2.065 2.188 -0.6021 0.0632 0.0452 15913TIP3 H218639 0.973 1.914 2.189 0.0910 0.0411 -1.5957 15914TIP3 OH218640 7.939 8.163 5.111 -0.3593 -0.1023 0.1961 15914TIP3 H118641 7.897 8.216 5.043 0.5899 -0.9845 -1.0994 15914TIP3 H218642 7.892 8.188 5.191 0.4026 3.1314 -0.2092 15915TIP3 OH218643 10.727 4.487 13.608 0.0721 0.3639 0.2768 15915TIP3 H118644 10.649 4.434 13.595 0.3165 -0.4425 1.8488 15915TIP3 H218645 10.762 4.459 13.693 2.5027 0.1640 -0.7047 15916TIP3 OH218646 8.620 6.961 11.091 0.6615 -0.0374 -0.1051 15916TIP3 H118647 8.703 7.009 11.096 -0.2042 1.4434 1.1101 15916TIP3 H218648 8.597 6.963 10.998 0.0207 3.2330 -0.0058 15917TIP3 OH218649 1.110 9.862 14.546 -0.5179 0.5788 0.1959 15917TIP3 H118650 1.159 9.782 14.527 2.1675 2.0109 0.6335 15917TIP3 H218651 1.110 9.868 14.641 2.5055 2.7790 0.2073 15918TIP3 OH218652 6.387 1.336 0.041 0.3702 -0.9124 -0.2055 15918TIP3 H118653 6.304 1.371 0.072 0.7308 -1.2488 1.2149 15918TIP3 H218654 6.450 1.357 0.110 1.6320 -0.0728 -1.5517 15919TIP3 OH218655 8.799 10.612 4.140 0.0020 0.7906 0.3753 15919TIP3 H118656 8.726 10.670 4.158 -2.4340 -1.4903 -1.3300 15919TIP3 H218657 8.799 10.549 4.212 0.2504 0.7489 0.3409 15920TIP3 OH218658 10.950 3.219 5.248 -0.2907 -0.1421 0.3083 15920TIP3 H118659 10.885 3.239 5.315 -1.3018 0.3287 -0.7781 15920TIP3 H218660 11.032 3.210 5.296 -0.5784 2.2724 1.3755 15921TIP3 OH218661 3.606 10.511 12.334 -0.2022 0.8340 -0.0832 15921TIP3 H118662 3.619 10.604 12.351 2.6310 0.0991 2.5247 15921TIP3 H218663 3.525 10.489 12.381 0.1956 1.6092 1.0013 15922TIP3 OH218664 0.899 12.007 14.405 0.2750 -0.1307 -0.1682 15922TIP3 H118665 0.846 11.982 14.328 -0.8666 1.5375 0.0134 15922TIP3 H218666 0.898 12.102 14.404 0.2040 -0.0699 1.9603 15923TIP3 OH218667 9.726 3.764 0.525 0.3533 0.5572 0.6787 15923TIP3 H118668 9.778 3.800 0.453 0.8049 0.4576 0.9525 15923TIP3 H218669 9.647 3.729 0.483 0.3172 1.0751 0.3093 15924TIP3 OH218670 1.364 11.721 10.863 -0.7669 -0.0151 -0.1997 15924TIP3 H118671 1.278 11.682 10.848 -1.4290 1.4546 -0.4194 15924TIP3 H218672 1.396 11.680 10.943 -1.2189 -1.3101 -0.6562 15925TIP3 OH218673 6.622 10.869 3.317 -0.1832 -0.5944 -0.4717 15925TIP3 H118674 6.534 10.848 3.349 0.9067 -0.0139 3.4363 15925TIP3 H218675 6.661 10.784 3.297 -1.0725 -0.9679 -0.6827 15926TIP3 OH218676 4.496 9.557 11.174 -0.2672 1.0204 -0.4907 15926TIP3 H118677 4.506 9.462 11.182 2.0238 1.2846 0.3768 15926TIP3 H218678 4.457 9.584 11.257 3.2980 1.2478 1.3218 15927TIP3 OH218679 1.071 11.904 1.612 0.0997 -0.1696 -0.4711 15927TIP3 H118680 1.020 11.951 1.678 1.1614 -0.8567 0.8968 15927TIP3 H218681 1.151 11.955 1.603 1.8700 -2.2521 2.0127 15928TIP3 OH218682 1.391 11.439 12.154 0.2938 0.5398 -0.6093 15928TIP3 H118683 1.351 11.486 12.227 -0.1248 0.5586 -0.8485 15928TIP3 H218684 1.389 11.347 12.180 -0.5537 0.4589 -0.9122 15929TIP3 OH218685 2.872 8.125 11.538 -0.1305 -0.6776 0.2608 15929TIP3 H118686 2.820 8.094 11.463 -0.8753 1.9692 -0.4077 15929TIP3 H218687 2.856 8.059 11.606 -1.9407 -1.5348 -0.8961 15930TIP3 OH218688 4.412 0.815 5.255 0.1028 0.5163 0.1341 15930TIP3 H118689 4.441 0.831 5.165 -1.0254 -1.0974 -0.5576 15930TIP3 H218690 4.413 0.720 5.264 -1.4300 0.5654 1.2538 15931TIP3 OH218691 2.087 10.895 13.883 0.1537 0.2795 0.5213 15931TIP3 H118692 1.993 10.899 13.901 -0.0165 -0.4407 -0.1677 15931TIP3 H218693 2.107 10.802 13.879 0.7076 0.4273 -0.3024 15932TIP3 OH218694 9.481 4.024 0.450 0.5319 -0.0129 -0.1216 15932TIP3 H118695 9.461 3.933 0.473 1.8702 -0.6097 -1.1128 15932TIP3 H218696 9.565 4.041 0.493 -1.3181 2.0326 3.0646 15933TIP3 OH218697 9.038 10.314 2.989 0.0337 -0.1892 -0.1072 15933TIP3 H118698 9.111 10.341 2.934 0.2508 0.3034 0.4153 15933TIP3 H218699 9.071 10.238 3.038 -0.3004 -0.9014 -0.9535 15934TIP3 OH218700 10.397 3.168 14.935 -0.4168 0.0037 0.2077 15934TIP3 H118701 10.371 3.260 14.931 -4.2305 -0.8831 0.8284 15934TIP3 H218702 10.386 3.144 15.027 -0.2525 -1.2422 -0.0827 15935TIP3 OH218703 4.801 9.175 15.452 -0.7235 -0.5061 -0.5801 15935TIP3 H118704 4.868 9.231 15.411 1.4059 -1.0213 1.9467 15935TIP3 H218705 4.829 9.166 0.082 -4.1125 -1.0756 0.5503 15936TIP3 OH218706 8.232 7.001 13.779 0.5007 -0.0533 0.2307 15936TIP3 H118707 8.141 6.983 13.754 0.4363 -0.4714 0.7521 15936TIP3 H218708 8.283 6.934 13.734 0.2631 -1.6028 2.1405 15937TIP3 OH218709 4.851 10.713 1.109 0.0228 -0.7971 0.3505 15937TIP3 H118710 4.855 10.808 1.123 1.2445 -0.6165 -1.0410 15937TIP3 H218711 4.877 10.676 1.193 1.1771 0.1292 0.4323 15938TIP3 OH218712 4.505 3.208 14.518 -0.0818 0.1719 0.3235 15938TIP3 H118713 4.455 3.224 14.598 1.4368 0.6965 1.2002 15938TIP3 H218714 4.583 3.161 14.547 1.1892 1.6142 -0.6083 15939TIP3 OH218715 4.713 2.703 12.216 0.1402 -0.0757 0.5508 15939TIP3 H118716 4.637 2.666 12.170 0.1595 -2.0200 1.9583 15939TIP3 H218717 4.675 2.755 12.287 0.1420 1.3877 -0.4664 15940TIP3 OH218718 4.436 7.668 4.954 0.3297 0.7458 0.5399 15940TIP3 H118719 4.445 7.657 5.049 3.9976 0.7412 0.3396 15940TIP3 H218720 4.418 7.580 4.922 1.1984 0.3323 1.1255 15941TIP3 OH218721 5.427 1.616 10.826 -0.6321 -0.2395 -0.8177 15941TIP3 H118722 5.431 1.525 10.797 -0.6429 -0.6217 0.3295 15941TIP3 H218723 5.371 1.659 10.761 0.3492 -0.7635 -2.0517 15942TIP3 OH218724 8.621 3.648 2.325 0.0071 -0.3711 0.0651 15942TIP3 H118725 8.638 3.597 2.404 0.0136 0.2160 0.4524 15942TIP3 H218726 8.528 3.634 2.307 0.2496 -1.3747 -0.4590 15943TIP3 OH218727 0.660 0.223 13.516 0.2763 0.0342 0.4266 15943TIP3 H118728 0.609 0.204 13.437 -0.8031 -2.2637 1.5566 15943TIP3 H218729 0.751 0.210 13.489 -0.1032 -1.2225 -0.3777 15944TIP3 OH218730 11.918 9.313 5.342 -0.3610 -0.4603 0.3329 15944TIP3 H118731 11.860 9.343 5.412 0.7012 0.2623 0.9360 15944TIP3 H218732 11.959 9.393 5.309 2.5861 -1.1269 2.0101 15945TIP3 OH218733 6.164 9.828 13.585 -0.1870 -0.7436 0.4159 15945TIP3 H118734 6.240 9.802 13.532 0.1043 -0.9155 0.9119 15945TIP3 H218735 6.088 9.809 13.530 0.1651 0.4994 -0.5532 15946TIP3 OH218736 8.734 3.719 9.962 -0.0351 -0.5556 -0.0388 15946TIP3 H118737 8.817 3.753 9.997 0.1201 1.1558 -1.8464 15946TIP3 H218738 8.677 3.796 9.959 -0.5111 -0.9327 -2.0355 15947TIP3 OH218739 4.708 4.496 10.989 -0.7166 -0.2028 0.4030 15947TIP3 H118740 4.690 4.490 11.082 -0.5372 0.0932 0.4586 15947TIP3 H218741 4.724 4.406 10.961 0.6472 -0.1619 0.9491 15948TIP3 OH218742 0.477 4.774 9.565 0.1455 -0.3046 -0.6225 15948TIP3 H118743 0.423 4.843 9.603 1.3531 1.2193 -1.5592 15948TIP3 H218744 0.512 4.812 9.484 0.2729 -2.2812 -1.5659 15949TIP3 OH218745 7.361 2.541 1.117 0.1013 0.1119 -0.0526 15949TIP3 H118746 7.432 2.476 1.125 -0.3321 -0.2554 0.9110 15949TIP3 H218747 7.337 2.562 1.207 -0.0505 1.3230 -0.3561 15950TIP3 OH218748 9.331 11.848 0.044 0.2574 0.1762 -0.0398 15950TIP3 H118749 9.422 11.850 0.072 -0.0390 2.0412 0.9624 15950TIP3 H218750 9.327 11.778 15.439 2.5500 0.5281 -0.6205 15951TIP3 OH218751 10.505 3.078 10.152 0.6473 0.5246 0.2292 15951TIP3 H118752 10.471 3.081 10.242 -0.3583 -0.7431 -0.0742 15951TIP3 H218753 10.519 3.169 10.128 -1.5945 1.0560 0.7564 15952TIP3 OH218754 1.721 10.385 14.712 0.8621 0.2229 -0.3033 15952TIP3 H118755 1.809 10.352 14.732 1.1375 0.6003 -0.8612 15952TIP3 H218756 1.674 10.380 14.795 1.4822 0.2300 0.0558 15953TIP3 OH218757 2.920 12.081 2.410 -0.0861 0.3392 0.2310 15953TIP3 H118758 2.933 12.114 2.499 -2.1095 -0.3588 0.8167 15953TIP3 H218759 2.911 11.986 2.420 0.7578 0.1180 -0.8677 15954TIP3 OH218760 4.874 2.350 11.008 -0.2478 0.7094 -0.4292 15954TIP3 H118761 4.788 2.309 11.003 -0.1496 0.4980 -0.4059 15954TIP3 H218762 4.858 2.434 11.050 -0.3217 0.3040 0.3894 15955TIP3 OH218763 7.669 9.751 10.677 -0.4065 0.0953 0.1687 15955TIP3 H118764 7.760 9.762 10.706 0.2511 0.5207 -1.8747 15955TIP3 H218765 7.653 9.657 10.681 0.7715 -0.1872 -1.1930 15956TIP3 OH218766 8.778 4.873 0.767 0.4305 -0.5323 0.1172 15956TIP3 H118767 8.731 4.798 0.731 0.1708 -0.1206 -0.4289 15956TIP3 H218768 8.867 4.866 0.732 0.7510 -1.2292 1.0283 15957TIP3 OH218769 11.697 8.015 13.552 0.3482 -0.8140 -0.3315 15957TIP3 H118770 11.716 8.100 13.514 -0.5178 -0.5251 -0.1347 15957TIP3 H218771 11.746 8.014 13.634 1.7698 -1.2190 -1.1401 15958TIP3 OH218772 3.105 11.783 13.798 0.1345 -0.2710 0.4804 15958TIP3 H118773 3.050 11.847 13.844 0.7403 1.7744 -1.4251 15958TIP3 H218774 3.048 11.708 13.783 -1.7585 1.2395 -0.2621 15959TIP3 OH218775 5.862 8.581 15.244 0.6012 0.1971 0.2005 15959TIP3 H118776 5.870 8.577 15.149 1.7221 -2.1273 0.3028 15959TIP3 H218777 5.787 8.638 15.260 -1.1440 -1.2222 -2.1733 15960TIP3 OH218778 3.528 7.680 5.298 0.2249 -0.9986 -0.1156 15960TIP3 H118779 3.539 7.772 5.275 1.1910 -1.1854 -0.4347 15960TIP3 H218780 3.545 7.632 5.216 -1.2344 -1.4257 -0.2014 15961TIP3 OH218781 3.801 2.161 1.097 -0.5798 0.0857 -0.3886 15961TIP3 H118782 3.845 2.121 1.022 -0.8285 -0.8006 -0.0725 15961TIP3 H218783 3.801 2.093 1.164 1.9423 1.6251 1.3816 15962TIP3 OH218784 0.011 6.412 14.111 -0.2109 0.1125 0.1613 15962TIP3 H118785 12.074 6.417 14.184 -0.9406 -2.5554 -0.1551 15962TIP3 H218786 12.079 6.402 14.034 0.5803 -0.3769 -0.3628 15963TIP3 OH218787 2.671 9.406 10.144 0.1392 -0.3465 -0.3200 15963TIP3 H118788 2.633 9.449 10.068 0.1269 0.0822 -0.0738 15963TIP3 H218789 2.671 9.473 10.212 1.6829 -0.2022 -0.4175 15964TIP3 OH218790 9.504 4.280 13.062 -0.4058 0.3065 0.0977 15964TIP3 H118791 9.431 4.328 13.022 -0.7285 1.5087 1.9949 15964TIP3 H218792 9.518 4.205 13.004 -3.4654 -0.2385 -0.0760 15965TIP3 OH218793 0.942 0.966 3.214 -0.1975 0.6139 -0.1163 15965TIP3 H118794 0.924 1.058 3.234 0.1961 0.2976 1.8350 15965TIP3 H218795 0.859 0.921 3.228 0.4243 0.1510 2.5732 15966TIP3 OH218796 2.749 2.837 12.621 0.5876 -0.0438 0.4327 15966TIP3 H118797 2.780 2.879 12.541 -0.8091 0.7381 0.2682 15966TIP3 H218798 2.753 2.744 12.602 0.8168 0.1144 -0.3370 15967TIP3 OH218799 7.103 2.557 10.280 -0.3235 -0.5166 0.1168 15967TIP3 H118800 7.032 2.540 10.343 -0.5987 0.3513 0.0549 15967TIP3 H218801 7.077 2.509 10.202 -0.9460 -0.0650 0.0355 15968TIP3 OH218802 4.580 9.772 3.883 -0.5513 -0.0175 -1.0216 15968TIP3 H118803 4.545 9.685 3.865 -2.7706 -0.0519 2.5684 15968TIP3 H218804 4.647 9.758 3.950 -0.7753 1.0029 -0.5660 15969TIP3 OH218805 5.377 0.786 14.975 -0.1035 -0.6315 -0.1038 15969TIP3 H118806 5.371 0.701 14.933 -0.5305 -1.2626 1.1867 15969TIP3 H218807 5.459 0.823 14.943 -0.5027 -0.9957 -1.6036 15970TIP3 OH218808 11.164 5.951 0.037 -0.3473 0.5459 0.1628 15970TIP3 H118809 11.213 6.029 0.062 -0.0203 0.2675 0.4018 15970TIP3 H218810 11.090 5.984 15.446 -0.4291 1.0468 0.5900 15971TIP3 OH218811 9.627 0.610 0.145 0.4042 -0.0278 0.1685 15971TIP3 H118812 9.653 0.615 0.237 -0.1393 -2.1764 0.5061 15971TIP3 H218813 9.696 0.656 0.098 1.7334 -0.5634 1.5009 15972TIP3 OH218814 8.689 11.811 4.845 0.2281 -0.0356 0.1086 15972TIP3 H118815 8.654 11.811 4.934 -3.3449 -0.3574 -1.1301 15972TIP3 H218816 8.641 11.881 4.800 0.5744 -1.0716 -2.0145 15973TIP3 OH218817 9.191 7.586 12.009 0.1110 -0.3188 0.4051 15973TIP3 H118818 9.112 7.537 12.032 -0.4788 0.7783 0.7745 15973TIP3 H218819 9.197 7.655 12.075 -0.1347 1.2718 -1.1681 15974TIP3 OH218820 8.276 2.009 10.820 0.3419 0.1984 -0.4738 15974TIP3 H118821 8.213 1.937 10.832 1.4375 -0.6325 0.5761 15974TIP3 H218822 8.223 2.083 10.792 -1.0328 -0.6078 -0.0910 15975TIP3 OH218823 3.187 0.944 1.652 -0.1234 0.0300 0.4034 15975TIP3 H118824 3.231 0.907 1.728 -0.9175 -0.4186 0.6615 15975TIP3 H218825 3.098 0.908 1.656 -0.2682 0.2488 -0.5632 15976TIP3 OH218826 9.517 8.465 13.080 0.5270 0.0464 0.1345 15976TIP3 H118827 9.584 8.409 13.042 0.5799 -0.9694 1.6149 15976TIP3 H218828 9.435 8.430 13.045 0.6520 -0.0366 -0.0764 15977TIP3 OH218829 11.452 0.311 1.853 -0.5374 0.2795 0.2603 15977TIP3 H118830 11.490 0.314 1.765 -0.3293 1.3806 0.3678 15977TIP3 H218831 11.516 0.358 1.908 0.2807 -1.9967 1.3954 15978TIP3 OH218832 4.090 8.224 14.894 0.1345 -0.1524 0.5405 15978TIP3 H118833 4.079 8.195 14.803 3.4373 -1.5659 0.4373 15978TIP3 H218834 4.094 8.320 14.888 -1.0610 -0.1429 -0.5763 15979TIP3 OH218835 3.918 5.818 14.168 0.2554 -0.3258 0.1824 15979TIP3 H118836 3.889 5.794 14.080 -0.9088 0.1072 0.4384 15979TIP3 H218837 4.013 5.828 14.160 0.0186 1.1058 -1.3815 15980TIP3 OH218838 4.805 10.341 3.068 0.3456 -0.2122 -0.5043 15980TIP3 H118839 4.836 10.330 3.158 -0.2872 0.6793 -0.1659 15980TIP3 H218840 4.857 10.413 3.033 0.8461 -0.8007 -0.9773 15981TIP3 OH218841 11.191 8.951 2.987 0.1872 0.3537 -0.1056 15981TIP3 H118842 11.186 8.915 3.076 1.7639 1.0111 0.2851 15981TIP3 H218843 11.277 8.926 2.956 -1.0035 -1.4230 -2.1968 15982TIP3 OH218844 8.158 2.807 0.593 0.3518 0.8332 -0.0039 15982TIP3 H118845 8.194 2.774 0.675 0.7789 2.2701 0.4068 15982TIP3 H218846 8.148 2.729 0.538 0.8511 -0.0324 1.1043 15983TIP3 OH218847 10.619 3.716 11.296 -0.4647 -0.2924 0.3791 15983TIP3 H118848 10.548 3.737 11.357 -0.3169 -0.3393 0.5672 15983TIP3 H218849 10.588 3.638 11.250 -0.3322 -0.5926 0.7930 15984TIP3 OH218850 8.103 10.997 10.413 -0.8502 0.0403 0.1316 15984TIP3 H118851 8.020 10.967 10.452 -0.9232 -0.8414 -0.6695 15984TIP3 H218852 8.086 11.089 10.390 -0.6749 0.7382 2.4865 15985TIP3 OH218853 9.908 9.048 4.359 -0.5399 0.1424 -0.4034 15985TIP3 H118854 9.850 8.972 4.367 -1.1120 0.4876 -1.1230 15985TIP3 H218855 9.895 9.097 4.441 -0.1770 -0.5207 0.0577 15986TIP3 OH218856 5.106 11.644 3.578 0.3872 -0.1150 -0.2504 15986TIP3 H118857 5.168 11.586 3.624 3.4493 2.2530 -1.0280 15986TIP3 H218858 5.068 11.697 3.648 0.1015 -0.8028 0.1332 15987TIP3 OH218859 7.400 10.257 13.053 -0.8689 -0.0735 -0.0855 15987TIP3 H118860 7.337 10.234 12.985 -1.4463 0.3099 0.3114 15987TIP3 H218861 7.377 10.347 13.077 -0.8655 -0.3116 0.8277 15988TIP3 OH218862 12.116 7.350 0.270 0.5314 0.3931 -0.1682 15988TIP3 H118863 12.039 7.386 0.314 -0.9445 -1.1056 -1.4009 15988TIP3 H218864 12.085 7.270 0.229 2.9989 -0.7613 0.0474 15989TIP3 OH218865 8.724 1.469 10.576 -0.1933 -0.7037 0.6076 15989TIP3 H118866 8.669 1.470 10.498 -0.3350 -0.2091 0.7098 15989TIP3 H218867 8.682 1.531 10.636 0.3285 -0.5131 0.7855 15990TIP3 OH218868 9.153 0.792 12.220 -0.2916 0.4996 0.0508 15990TIP3 H118869 9.071 0.838 12.201 -2.1291 -1.6966 2.0879 15990TIP3 H218870 9.203 0.853 12.274 0.0599 2.3322 -2.1569 15991TIP3 OH218871 7.467 9.042 13.751 -0.1662 0.3499 0.0100 15991TIP3 H118872 7.491 8.952 13.730 1.3124 0.9254 -0.9474 15991TIP3 H218873 7.497 9.093 13.676 -3.1493 1.3879 -0.6104 15992TIP3 OH218874 3.282 8.169 11.221 0.4133 -0.3821 -0.5669 15992TIP3 H118875 3.270 8.218 11.140 1.2440 0.6060 -0.1096 15992TIP3 H218876 3.331 8.091 11.194 -0.5281 -0.7550 -1.2290 15993TIP3 OH218877 6.451 7.414 14.197 0.4639 0.6154 -0.5119 15993TIP3 H118878 6.537 7.436 14.233 0.3278 3.7701 -1.7671 15993TIP3 H218879 6.460 7.324 14.165 2.3249 -0.1940 1.9459 15994TIP3 OH218880 9.449 11.238 1.535 -0.2158 -0.6794 -0.1302 15994TIP3 H118881 9.494 11.198 1.461 -0.4862 -2.0382 0.3952 15994TIP3 H218882 9.368 11.273 1.498 1.5795 2.7174 -1.2890 15995TIP3 OH218883 6.885 5.495 4.763 -0.2646 0.6230 0.1332 15995TIP3 H118884 6.943 5.531 4.696 -0.1072 2.8532 1.3823 15995TIP3 H218885 6.805 5.472 4.715 0.6787 -0.0322 -1.1807 15996TIP3 OH218886 11.856 3.043 5.632 -0.3495 0.0439 0.1869 15996TIP3 H118887 11.855 2.992 5.551 2.2286 0.7781 -0.4237 15996TIP3 H218888 11.895 3.127 5.606 0.2545 0.4093 2.1263 15997TIP3 OH218889 7.607 5.675 15.226 -0.1048 0.3185 -0.8489 15997TIP3 H118890 7.606 5.648 15.134 -1.2987 1.2798 -1.1305 15997TIP3 H218891 7.517 5.702 15.244 0.5030 1.7599 0.1215 15998TIP3 OH218892 8.828 9.083 1.478 -0.1157 -0.2104 -0.4236 15998TIP3 H118893 8.791 9.161 1.519 1.7317 1.3336 -1.5012 15998TIP3 H218894 8.761 9.053 1.417 -0.4804 1.1548 -0.7239 15999TIP3 OH218895 10.206 7.693 15.300 0.8834 -0.2197 -0.2473 15999TIP3 H118896 10.213 7.787 15.317 -0.4491 0.3036 -2.2387 15999TIP3 H218897 10.286 7.671 15.253 -1.2169 1.4390 -5.3879 16000TIP3 OH218898 5.254 11.207 5.932 0.7383 0.0365 -0.1274 16000TIP3 H118899 5.340 11.233 5.901 0.1509 -0.3954 -2.2569 16000TIP3 H218900 5.198 11.283 5.916 0.2076 -0.5479 -1.1378 16001TIP3 OH218901 1.217 12.032 15.224 0.6677 -0.4368 0.4906 16001TIP3 H118902 1.258 12.063 15.305 0.8806 -0.5971 0.4454 16001TIP3 H218903 1.203 11.938 15.240 -0.9558 -0.1243 1.0450 16002TIP3 OH218904 3.805 11.002 0.636 0.0215 -0.0420 -0.5224 16002TIP3 H118905 3.823 11.095 0.620 -2.6027 0.7591 0.4595 16002TIP3 H218906 3.749 10.976 0.563 -1.4841 -0.0070 0.5669 16003TIP3 OH218907 9.025 7.977 2.546 0.0545 0.4384 0.1549 16003TIP3 H118908 9.109 7.933 2.562 -0.5686 -0.4193 1.1966 16003TIP3 H218909 8.998 7.948 2.459 -0.2650 -1.1684 0.7530 16004TIP3 OH218910 4.625 9.720 5.268 -0.1947 -0.5237 0.2945 16004TIP3 H118911 4.558 9.761 5.214 0.4065 0.7534 0.4945 16004TIP3 H218912 4.679 9.671 5.205 0.7414 1.2696 -0.3531 16005TIP3 OH218913 4.506 5.659 5.179 -0.1831 0.7823 -0.1896 16005TIP3 H118914 4.418 5.640 5.148 -0.2383 3.3540 -1.9237 16005TIP3 H218915 4.560 5.657 5.101 1.2752 -0.3047 0.7871 16006TIP3 OH218916 8.263 3.447 14.413 -0.3936 0.4586 0.1982 16006TIP3 H118917 8.349 3.427 14.451 0.6864 2.8862 -0.7314 16006TIP3 H218918 8.206 3.460 14.490 1.2081 3.0910 1.1046 16007TIP3 OH218919 8.335 9.688 1.025 -0.1050 -0.3037 0.0011 16007TIP3 H118920 8.410 9.730 1.066 -2.3810 1.5051 2.7342 16007TIP3 H218921 8.312 9.617 1.084 -1.3327 0.0602 0.0003 16008TIP3 OH218922 10.884 0.659 13.471 -0.3631 -0.0761 -0.0069 16008TIP3 H118923 10.928 0.719 13.410 -1.1101 -0.1476 -0.6454 16008TIP3 H218924 10.870 0.710 13.550 0.9278 -0.0818 0.2486 16009TIP3 OH218925 6.951 11.795 15.148 -0.1245 0.3561 0.8083 16009TIP3 H118926 6.868 11.844 15.145 -0.5943 -0.2867 -3.1062 16009TIP3 H218927 6.926 11.708 15.179 -0.1455 1.1245 3.1488 16010TIP3 OH218928 5.296 9.689 12.296 0.3462 0.2723 0.2128 16010TIP3 H118929 5.203 9.696 12.317 0.1902 1.3336 -0.6916 16010TIP3 H218930 5.340 9.715 12.376 -0.1907 1.6751 0.0945 16011TIP3 OH218931 5.085 0.417 1.601 -0.5059 -0.8614 0.5055 16011TIP3 H118932 5.025 0.488 1.577 0.4159 -0.4669 -0.7300 16011TIP3 H218933 5.162 0.432 1.547 0.6189 -1.5017 1.8803 16012TIP3 OH218934 2.934 3.161 13.039 0.5053 0.0092 0.2623 16012TIP3 H118935 2.967 3.179 12.951 -1.8334 -0.9041 -0.8873 16012TIP3 H218936 2.978 3.080 13.064 -1.2712 -1.6544 -1.5911 16013TIP3 OH218937 10.618 5.607 3.106 0.1768 -0.2153 -0.1482 16013TIP3 H118938 10.680 5.668 3.147 -0.4948 0.6888 -0.4429 16013TIP3 H218939 10.627 5.526 3.156 1.0077 0.1613 0.3295 16014TIP3 OH218940 7.704 0.205 10.743 -0.3271 0.3538 0.0283 16014TIP3 H118941 7.648 0.282 10.733 -2.2697 -0.6910 2.0279 16014TIP3 H218942 7.665 0.139 10.685 0.5753 0.4627 -0.7214 16015TIP3 OH218943 11.118 1.790 5.259 0.3439 0.0035 0.3417 16015TIP3 H118944 11.040 1.846 5.267 -0.5068 -0.6512 -2.2233 16015TIP3 H218945 11.188 1.841 5.299 -0.6141 2.5306 -0.9486 16016TIP3 OH218946 6.596 6.853 9.943 -0.3402 0.0486 0.1513 16016TIP3 H118947 6.633 6.765 9.952 -0.0352 0.0892 -0.6958 16016TIP3 H218948 6.650 6.908 10.000 -0.4655 -0.2862 0.5997 16017TIP3 OH218949 6.646 4.154 11.293 0.3476 0.0650 0.4311 16017TIP3 H118950 6.571 4.103 11.263 1.5091 -2.5298 1.6947 16017TIP3 H218951 6.609 4.216 11.356 -0.9281 -0.0912 -0.1378 16018TIP3 OH218952 8.666 9.602 15.164 -0.2684 -0.6793 -0.3900 16018TIP3 H118953 8.620 9.684 15.184 1.5867 1.1033 -2.8094 16018TIP3 H218954 8.636 9.578 15.076 1.3918 -0.9081 -0.9358 16019TIP3 OH218955 8.942 0.327 2.041 -0.1901 -0.4654 -0.3175 16019TIP3 H118956 8.978 0.259 1.983 -1.3187 -0.7424 -0.7148 16019TIP3 H218957 8.985 0.408 2.012 -0.4855 -0.6513 -1.3257 16020TIP3 OH218958 0.101 1.422 2.704 0.0793 0.3808 0.0563 16020TIP3 H118959 0.113 1.355 2.771 0.4178 3.0351 2.9033 16020TIP3 H218960 0.185 1.427 2.659 0.8500 0.4774 1.4460 16021TIP3 OH218961 8.697 0.375 14.596 0.3114 0.2001 -0.2345 16021TIP3 H118962 8.760 0.441 14.567 1.0826 0.8916 2.6315 16021TIP3 H218963 8.613 0.406 14.562 0.7863 2.2285 0.2795 16022TIP3 OH218964 1.566 6.087 13.526 0.4614 0.3649 0.1513 16022TIP3 H118965 1.597 6.131 13.605 2.2116 -0.9013 0.2202 16022TIP3 H218966 1.645 6.075 13.473 -0.5522 0.4622 -1.4353 16023TIP3 OH218967 4.032 2.274 3.234 -0.0102 -0.3162 0.0222 16023TIP3 H118968 4.123 2.258 3.209 0.3922 1.5851 0.1152 16023TIP3 H218969 4.019 2.368 3.219 -0.9021 0.1881 3.2221 16024TIP3 OH218970 0.294 0.349 15.063 0.5393 -0.6799 0.4412 16024TIP3 H118971 0.337 0.267 15.089 0.0780 -0.7350 1.0594 16024TIP3 H218972 0.214 0.320 15.018 1.3375 -0.5857 -1.0888 16025TIP3 OH218973 8.696 3.899 1.282 -0.4199 0.3891 -0.6843 16025TIP3 H118974 8.680 3.919 1.190 -1.2439 1.1296 -0.3902 16025TIP3 H218975 8.628 3.946 1.329 -0.6673 -0.8467 0.2448 16026TIP3 OH218976 1.247 7.689 0.053 0.2288 0.6891 0.3848 16026TIP3 H118977 1.196 7.614 0.083 -2.0520 1.7394 -0.6190 16026TIP3 H218978 1.335 7.654 0.039 -0.9473 -2.0282 -0.9602 16027TIP3 OH218979 5.044 8.735 10.852 0.2257 -0.2623 -0.1441 16027TIP3 H118980 4.969 8.730 10.793 -0.1936 2.2766 0.0372 16027TIP3 H218981 5.120 8.730 10.795 -0.1644 0.8744 -0.8035 16028TIP3 OH218982 6.558 4.620 13.986 0.9519 0.3414 -0.1792 16028TIP3 H118983 6.646 4.635 13.952 0.7154 0.3173 -0.8237 16028TIP3 H218984 6.504 4.606 13.908 0.9813 -3.1388 0.2550 16029TIP3 OH218985 9.282 10.599 2.645 0.6515 0.4616 0.3589 16029TIP3 H118986 9.365 10.587 2.690 1.3448 -1.4627 -1.3000 16029TIP3 H218987 9.297 10.673 2.586 1.4599 -0.3108 -0.4372 16030TIP3 OH218988 1.425 2.255 15.137 -0.2917 -0.1628 0.0759 16030TIP3 H118989 1.475 2.304 15.072 -2.3968 0.8487 -0.8584 16030TIP3 H218990 1.489 2.232 15.204 0.7033 4.8902 1.2426 16031TIP3 OH218991 0.925 9.361 11.837 0.1776 -0.4372 0.6335 16031TIP3 H118992 0.892 9.294 11.896 1.6496 0.3114 2.4006 16031TIP3 H218993 0.986 9.315 11.780 0.6126 -0.7583 1.3474 16032TIP3 OH218994 5.249 9.689 13.055 0.1208 0.0353 -0.0851 16032TIP3 H118995 5.194 9.750 13.006 -0.7513 -1.1866 -0.6530 16032TIP3 H218996 5.329 9.739 13.073 -0.4205 1.2205 -0.8431 16033TIP3 OH218997 5.814 3.006 14.031 -0.3826 0.2964 -0.4889 16033TIP3 H118998 5.735 2.952 14.020 0.1557 -0.8846 1.0531 16033TIP3 H218999 5.886 2.949 14.004 0.2071 0.1232 1.2644 16034TIP3 OH219000 4.064 8.544 5.579 -0.0230 0.2574 -0.0071 16034TIP3 H119001 3.982 8.556 5.532 0.4049 -1.0239 -1.1407 16034TIP3 H219002 4.132 8.568 5.516 0.4838 1.3480 0.9293 16035TIP3 OH219003 4.478 2.181 4.406 -0.3825 -0.0159 0.2693 16035TIP3 H119004 4.477 2.230 4.489 -0.0528 1.2692 -0.4529 16035TIP3 H219005 4.409 2.115 4.417 -0.5012 0.2799 1.4811 16036TIP3 OH219006 5.264 0.596 14.219 0.4539 0.4744 -0.5304 16036TIP3 H119007 5.173 0.565 14.221 0.9962 -1.2506 -0.8269 16036TIP3 H219008 5.278 0.635 14.305 -0.2068 -0.3687 -0.0262 16037TIP3 OH219009 4.465 9.210 9.695 0.2308 -0.1881 0.2723 16037TIP3 H119010 4.447 9.304 9.686 0.3058 -0.0407 1.4946 16037TIP3 H219011 4.540 9.206 9.754 -0.2395 -1.0392 0.8234 16038TIP3 OH219012 9.395 1.548 11.979 0.2294 0.0459 0.5537 16038TIP3 H119013 9.383 1.639 12.007 -0.7194 -0.5673 2.3019 16038TIP3 H219014 9.490 1.537 11.974 0.4319 0.6129 2.3225 16039TIP3 OH219015 2.025 9.311 13.246 0.1066 -0.2199 -0.2718 16039TIP3 H119016 2.004 9.218 13.255 -0.1575 -0.2984 -1.4957 16039TIP3 H219017 1.975 9.339 13.169 0.2112 0.9283 0.0655 16040TIP3 OH219018 9.139 8.231 2.686 -0.6473 0.0898 0.4415 16040TIP3 H119019 9.131 8.137 2.671 -0.3958 0.4144 -2.1275 16040TIP3 H219020 9.081 8.271 2.622 0.0721 1.7280 0.7530 16041TIP3 OH219021 3.158 7.691 10.784 0.0816 -0.6930 0.3815 16041TIP3 H119022 3.074 7.727 10.812 -0.7241 -2.8258 0.9324 16041TIP3 H219023 3.220 7.717 10.852 -0.7622 -1.4501 1.4779 16042TIP3 OH219024 3.054 0.046 3.087 -0.5972 0.2108 0.7632 16042TIP3 H119025 2.982 0.025 3.147 -0.0578 1.5858 1.9269 16042TIP3 H219026 3.090 12.084 3.064 -1.5245 -0.4089 1.5110 16043TIP3 OH219027 0.355 10.266 4.435 -0.3019 -0.8799 0.2448 16043TIP3 H119028 0.396 10.192 4.479 3.2056 0.9693 0.4827 16043TIP3 H219029 0.350 10.240 4.343 -0.0911 -1.7826 0.4837 16044TIP3 OH219030 5.601 2.521 10.455 -0.4597 0.3954 -0.3336 16044TIP3 H119031 5.631 2.487 10.539 1.7680 0.1080 -1.1930 16044TIP3 H219032 5.519 2.474 10.438 0.4103 -1.4906 0.4487 16045TIP3 OH219033 0.623 2.692 2.177 -1.4609 0.1497 0.2884 16045TIP3 H119034 0.579 2.764 2.133 -2.1087 -0.8921 -0.8391 16045TIP3 H219035 0.711 2.691 2.139 -1.5002 0.2520 0.1935 16046TIP3 OH219036 8.005 8.590 15.030 -0.6339 0.5762 -0.2047 16046TIP3 H119037 7.974 8.552 15.113 -0.3416 -0.9744 -0.7618 16046TIP3 H219038 7.998 8.518 14.967 1.0339 1.1230 -1.0757 16047TIP3 OH219039 2.711 7.520 5.114 0.0579 -0.2408 0.5144 16047TIP3 H119040 2.632 7.472 5.142 -0.6506 -0.5020 -1.6800 16047TIP3 H219041 2.757 7.458 5.057 0.4166 0.8472 -0.4067 16048TIP3 OH219042 9.574 6.086 0.954 0.8035 -0.7902 0.1281 16048TIP3 H119043 9.516 6.143 0.904 2.0752 -0.6678 -1.2978 16048TIP3 H219044 9.589 6.011 0.897 3.9828 0.3193 -0.7311 16049TIP3 OH219045 10.410 10.037 2.523 -0.2730 0.3874 -0.3170 16049TIP3 H119046 10.365 9.984 2.589 0.6324 -1.8033 -1.3262 16049TIP3 H219047 10.347 10.105 2.499 -2.1531 -1.1630 -0.0282 16050TIP3 OH219048 8.752 10.808 9.670 0.2552 -0.2066 0.6902 16050TIP3 H119049 8.704 10.738 9.715 -3.3358 2.5392 1.6031 16050TIP3 H219050 8.709 10.816 9.585 1.4681 0.0973 0.0866 16051TIP3 OH219051 7.283 1.107 9.222 1.0369 0.0161 0.1888 16051TIP3 H119052 7.366 1.064 9.240 1.3175 0.0800 -0.8644 16051TIP3 H219053 7.218 1.036 9.222 1.0395 -0.0028 1.2336 16052TIP3 OH219054 1.756 11.885 14.424 0.4110 -0.1557 0.8574 16052TIP3 H119055 1.804 11.892 14.506 0.9434 0.3179 0.5123 16052TIP3 H219056 1.727 11.974 14.405 0.8970 -0.1387 0.1720 16053TIP3 OH219057 5.972 11.743 5.494 -0.0703 -0.3324 -0.1838 16053TIP3 H119058 5.934 11.797 5.564 -0.5124 0.0284 -0.6899 16053TIP3 H219059 6.005 11.807 5.431 -0.1783 -0.6532 -0.5673 16054TIP3 OH219060 10.173 8.820 4.625 0.7086 -0.2637 -0.7789 16054TIP3 H119061 10.242 8.869 4.670 1.0179 0.1556 -1.6652 16054TIP3 H219062 10.189 8.838 4.532 -0.8052 0.1347 -0.9862 16055TIP3 OH219063 9.323 2.776 12.469 -0.0174 0.0768 -0.7079 16055TIP3 H119064 9.297 2.735 12.551 2.7888 -0.8626 -0.1619 16055TIP3 H219065 9.317 2.870 12.487 -1.5545 -0.0870 -0.2201 16056TIP3 OH219066 5.551 7.469 10.468 -0.1218 0.1032 0.2731 16056TIP3 H119067 5.643 7.492 10.462 0.2709 -1.0667 1.2811 16056TIP3 H219068 5.551 7.374 10.477 -1.4799 0.0092 -0.4937 16057TIP3 OH219069 9.563 2.578 13.362 -0.8356 0.3662 0.4315 16057TIP3 H119070 9.477 2.579 13.405 -0.4755 0.5002 1.1617 16057TIP3 H219071 9.617 2.523 13.419 -0.6483 -0.4065 -0.4579 16058TIP3 OH219072 6.398 8.982 10.253 -0.1522 0.4033 0.8171 16058TIP3 H119073 6.360 8.894 10.261 1.4455 -0.2919 0.9996 16058TIP3 H219074 6.439 8.983 10.167 -0.0650 0.9470 0.8651 16059TIP3 OH219075 9.025 7.742 10.489 0.1520 -0.4776 0.2431 16059TIP3 H119076 9.072 7.763 10.408 -1.3809 -1.5919 -1.0005 16059TIP3 H219077 9.058 7.655 10.514 1.7556 0.4835 1.7615 16060TIP3 OH219078 11.135 10.952 13.035 -0.0931 -0.5720 -0.1092 16060TIP3 H119079 11.102 11.006 13.107 -0.4249 0.1645 -0.8026 16060TIP3 H219080 11.137 10.864 13.071 -1.4782 -0.4212 0.4087 16061TIP3 OH219081 7.665 5.837 0.548 0.0726 -0.2157 0.6028 16061TIP3 H119082 7.623 5.877 0.471 0.1583 -2.4084 -0.6517 16061TIP3 H219083 7.637 5.892 0.621 -1.7639 0.7066 -0.7101 16062TIP3 OH219084 1.080 5.810 10.117 -0.0474 0.5362 -0.1111 16062TIP3 H119085 1.072 5.729 10.067 0.1206 0.3354 0.1853 16062TIP3 H219086 1.067 5.880 10.052 -0.8674 0.2715 -0.2426 16063TIP3 OH219087 0.544 8.127 6.712 0.0484 0.0365 0.6187 16063TIP3 H119088 0.578 8.051 6.759 -0.6686 -1.2013 -0.7787 16063TIP3 H219089 0.611 8.195 6.724 0.5405 -0.6758 2.1922 16064TIP3 OH219090 4.658 10.691 5.966 0.2620 -0.0456 -0.3505 16064TIP3 H119091 4.713 10.765 5.994 1.0857 -0.7759 0.0158 16064TIP3 H219092 4.568 10.723 5.977 0.5936 1.1450 -0.8746 16065TIP3 OH219093 11.982 11.273 12.515 0.0963 -0.5586 0.4136 16065TIP3 H119094 12.011 11.183 12.500 -2.1519 -1.2348 -0.2769 16065TIP3 H219095 11.889 11.265 12.532 -0.4238 1.7409 -0.9680 16066TIP3 OH219096 0.644 7.889 12.489 0.0366 -0.6011 -0.0133 16066TIP3 H119097 0.659 7.863 12.398 0.3348 -0.5835 0.0302 16066TIP3 H219098 0.555 7.925 12.489 -0.0666 -0.8563 -0.2414 16067TIP3 OH219099 0.946 11.079 4.240 0.2390 0.5763 -0.1071 16067TIP3 H119100 0.872 11.140 4.245 -0.2623 -0.0907 1.2095 16067TIP3 H219101 0.999 11.100 4.317 -0.5725 -1.3866 1.0608 16068TIP3 OH219102 10.663 9.957 10.050 0.1819 -0.1187 0.2215 16068TIP3 H119103 10.654 9.908 10.131 -1.8484 0.7827 0.6231 16068TIP3 H219104 10.592 9.924 9.995 0.8477 0.0648 -0.7688 16069TIP3 OH219105 3.157 10.938 6.024 -0.0621 -0.3143 0.1251 16069TIP3 H119106 3.117 10.851 6.015 -1.4474 0.1837 1.1629 16069TIP3 H219107 3.114 10.992 5.958 -1.6908 0.3791 1.6456 16070TIP3 OH219108 8.677 5.547 11.156 0.2254 -0.0197 -0.2608 16070TIP3 H119109 8.649 5.528 11.066 0.3037 -0.3821 -0.2091 16070TIP3 H219110 8.712 5.636 11.151 -1.1292 0.5390 -0.2817 16071TIP3 OH219111 11.351 8.454 2.712 0.0072 -0.4391 0.0657 16071TIP3 H119112 11.386 8.366 2.719 -0.9293 -0.7189 1.6001 16071TIP3 H219113 11.393 8.503 2.783 -0.7246 -0.0917 0.2689 16072TIP3 OH219114 0.388 6.492 11.767 0.5246 0.1008 -0.1699 16072TIP3 H119115 0.315 6.552 11.754 -0.7370 -1.1114 0.9343 16072TIP3 H219116 0.448 6.510 11.694 -0.5503 1.5748 -0.7358 16073TIP3 OH219117 2.837 0.928 0.343 0.5301 -0.0923 -0.0975 16073TIP3 H119118 2.782 0.879 0.403 0.6911 -2.0051 -1.4196 16073TIP3 H219119 2.789 1.010 0.327 -0.9696 -0.8676 0.2992 16074TIP3 OH219120 1.149 11.806 1.240 -0.4534 0.9184 0.3024 16074TIP3 H119121 1.093 11.753 1.298 -1.2030 1.4848 0.0997 16074TIP3 H219122 1.121 11.782 1.152 1.4745 -0.8256 0.0752 16075TIP3 OH219123 6.761 4.410 3.079 0.1021 0.1912 0.3294 16075TIP3 H119124 6.768 4.497 3.116 -1.9118 -0.2642 2.0085 16075TIP3 H219125 6.816 4.355 3.136 -1.4177 -0.1698 1.5234 16076TIP3 OH219126 9.570 0.457 15.179 0.3525 -0.8444 0.1075 16076TIP3 H119127 9.529 0.542 15.196 -1.4438 -1.7903 0.6941 16076TIP3 H219128 9.544 0.403 15.253 1.8123 -1.8155 -0.0557 16077TIP3 OH219129 5.735 9.927 3.158 -0.2544 0.1588 0.2555 16077TIP3 H119130 5.718 9.992 3.090 -1.7640 -0.9531 -0.4974 16077TIP3 H219131 5.726 9.975 3.240 0.6508 1.3175 -0.2852 16078TIP3 OH219132 6.624 11.984 0.319 -0.2438 0.5026 -0.7936 16078TIP3 H119133 6.554 11.957 0.259 0.2470 -2.8609 0.0011 16078TIP3 H219134 6.692 11.919 0.308 0.7920 1.0245 1.8667 16079TIP3 OH219135 3.094 11.483 5.391 -0.4521 0.3704 -0.0847 16079TIP3 H119136 3.140 11.399 5.393 0.6753 0.9746 0.1202 16079TIP3 H219137 3.009 11.464 5.430 0.1394 -0.4752 0.8534 16080TIP3 OH219138 8.315 2.997 13.655 -0.1115 0.2539 0.1242 16080TIP3 H119139 8.400 3.024 13.689 0.1301 0.1027 -0.3664 16080TIP3 H219140 8.335 2.936 13.585 -0.6332 -0.0630 0.2470 16081TIP3 OH219141 2.445 8.364 1.602 -0.5233 0.2541 0.3832 16081TIP3 H119142 2.457 8.459 1.608 -0.8820 0.3934 -0.8855 16081TIP3 H219143 2.527 8.332 1.564 -1.8316 0.5714 -3.0337 16082TIP3 OH219144 5.817 1.452 4.257 0.5566 -0.2353 -0.2497 16082TIP3 H119145 5.877 1.385 4.223 -0.7722 -0.7179 -1.7810 16082TIP3 H219146 5.743 1.451 4.196 -0.4353 1.2266 0.8584 16083TIP3 OH219147 6.729 5.596 9.448 0.7203 0.3555 -0.1612 16083TIP3 H119148 6.765 5.507 9.446 0.7531 0.3796 -1.3219 16083TIP3 H219149 6.735 5.622 9.540 1.3803 -0.5673 0.0746 16084TIP3 OH219150 1.494 1.650 4.988 -0.1019 -0.1598 -0.1911 16084TIP3 H119151 1.407 1.620 5.014 0.3830 -1.3063 0.1342 16084TIP3 H219152 1.545 1.652 5.069 1.2691 -3.2416 -0.8302 16085TIP3 OH219153 4.548 0.783 0.588 0.3967 0.1996 0.0015 16085TIP3 H119154 4.477 0.720 0.570 1.3599 -0.7308 -0.7417 16085TIP3 H219155 4.558 0.830 0.506 -0.4191 1.4720 0.6050 16086TIP3 OH219156 10.386 4.705 0.531 0.2253 -0.2717 0.3797 16086TIP3 H119157 10.296 4.676 0.544 0.1953 -0.6156 -0.4661 16086TIP3 H219158 10.438 4.649 0.589 -0.2203 0.9900 2.0648 16087TIP3 OH219159 8.208 6.714 13.315 -0.5255 0.3056 0.0221 16087TIP3 H119160 8.260 6.760 13.381 1.4274 -1.7837 0.0686 16087TIP3 H219161 8.201 6.776 13.242 -1.9396 2.3101 1.7713 16088TIP3 OH219162 8.755 6.437 13.510 -0.0962 0.0630 0.4044 16088TIP3 H119163 8.768 6.526 13.543 -0.0695 -0.0192 0.6156 16088TIP3 H219164 8.745 6.448 13.415 -0.0505 0.2868 0.4244 16089TIP3 OH219165 10.844 8.815 2.977 0.1666 0.6264 -0.2280 16089TIP3 H119166 10.876 8.795 3.065 0.1562 -1.4534 -0.6468 16089TIP3 H219167 10.898 8.760 2.920 -1.3151 0.2647 -1.3167 16090TIP3 OH219168 2.000 8.908 11.095 -0.0411 -0.6561 -0.4232 16090TIP3 H119169 1.970 8.999 11.093 0.3953 -0.4629 0.6768 16090TIP3 H219170 1.920 8.856 11.102 -0.2296 -0.1847 1.7762 16091TIP3 OH219171 0.079 0.608 13.102 -0.6620 -0.1389 -0.1240 16091TIP3 H119172 0.006 0.619 13.162 -1.5808 1.2247 -1.4179 16091TIP3 H219173 0.146 0.670 13.133 -0.6750 -0.2719 0.1662 16092TIP3 OH219174 0.930 1.049 3.617 -0.1210 -0.0945 -0.3611 16092TIP3 H119175 0.973 1.068 3.700 0.6913 0.0279 -0.8028 16092TIP3 H219176 0.881 1.129 3.597 -0.4183 -0.1689 0.0525 16093TIP3 OH219177 1.768 4.504 10.988 0.1004 0.5813 -0.0528 16093TIP3 H119178 1.681 4.509 11.027 -1.2865 1.4898 -3.0418 16093TIP3 H219179 1.784 4.591 10.951 1.3461 -0.1615 -1.3890 16094TIP3 OH219180 0.815 3.396 14.379 -0.3233 -0.5040 -0.7131 16094TIP3 H119181 0.855 3.458 14.439 -0.3786 -1.1860 0.0568 16094TIP3 H219182 0.744 3.444 14.337 -0.3236 -0.0329 -0.1754 16095TIP3 OH219183 2.206 8.520 6.244 0.3469 0.0413 0.0331 16095TIP3 H119184 2.178 8.578 6.315 -0.5358 1.2032 -1.1950 16095TIP3 H219185 2.147 8.445 6.250 1.1939 -0.5650 1.3508 16096TIP3 OH219186 10.775 3.813 15.261 0.3963 0.5067 0.8251 16096TIP3 H119187 10.696 3.778 15.302 0.4700 0.4164 0.8914 16096TIP3 H219188 10.770 3.783 15.170 0.6416 0.0072 0.9720 16097TIP3 OH219189 8.524 3.372 14.130 0.0264 -0.0909 0.1103 16097TIP3 H119190 8.532 3.281 14.158 -1.2676 0.3217 1.9759 16097TIP3 H219191 8.432 3.394 14.144 0.1207 1.2728 -1.1264 16098TIP3 OH219192 7.931 7.436 14.653 0.0220 0.2831 0.0807 16098TIP3 H119193 7.925 7.532 14.648 -0.0285 0.2197 -1.8050 16098TIP3 H219194 8.023 7.420 14.676 0.2639 0.7795 -0.5001 16099TIP3 OH219195 3.156 8.666 9.887 1.4019 -0.5196 -0.0446 16099TIP3 H119196 3.142 8.575 9.861 -1.3357 0.0569 -0.9491 16099TIP3 H219197 3.248 8.682 9.868 1.4546 -2.4932 -1.9207 16100TIP3 OH219198 3.276 11.925 11.901 0.1951 0.2972 0.2279 16100TIP3 H119199 3.319 11.987 11.960 2.3170 -1.2929 0.4917 16100TIP3 H219200 3.197 11.897 11.949 0.4431 1.0590 1.1109 16101TIP3 OH219201 6.198 1.246 14.394 0.0824 -0.6522 0.0392 16101TIP3 H119202 6.210 1.152 14.380 1.8797 -0.1202 -2.8053 16101TIP3 H219203 6.121 1.268 14.342 -1.9035 -0.7988 2.6524 16102TIP3 OH219204 7.744 1.457 1.065 -0.1057 0.0008 -0.2319 16102TIP3 H119205 7.785 1.434 1.149 0.2619 0.7261 -0.2027 16102TIP3 H219206 7.726 1.373 1.023 0.1565 -0.3587 0.3641 16103TIP3 OH219207 5.612 0.981 9.850 -0.2200 0.1050 0.2367 16103TIP3 H119208 5.646 1.043 9.914 0.0650 -1.3479 1.5682 16103TIP3 H219209 5.676 0.909 9.850 -1.2486 -0.8465 -0.1599 16104TIP3 OH219210 11.293 7.788 14.471 -0.3582 -0.7008 0.0293 16104TIP3 H119211 11.252 7.793 14.557 -0.4250 -0.4311 -0.0205 16104TIP3 H219212 11.262 7.865 14.424 -1.6163 -1.6662 -0.8105 16105TIP3 OH219213 4.371 9.884 3.984 0.1620 0.2019 -0.0569 16105TIP3 H119214 4.457 9.856 3.954 0.1859 2.1037 -1.9687 16105TIP3 H219215 4.323 9.803 3.999 2.1398 -0.8849 0.7149 16106TIP3 OH219216 4.440 0.912 13.072 0.2522 -0.4203 0.0503 16106TIP3 H119217 4.396 0.866 13.143 -1.2680 1.4220 0.3656 16106TIP3 H219218 4.497 0.975 13.117 -1.1223 1.1262 -0.3264 16107TIP3 OH219219 7.478 3.381 3.951 0.1612 -0.5458 0.4762 16107TIP3 H119220 7.390 3.381 3.990 0.5068 0.3390 1.2958 16107TIP3 H219221 7.528 3.442 4.005 1.1480 -0.6525 -0.2914 16108TIP3 OH219222 2.339 8.531 14.670 0.1040 -0.7211 -0.3515 16108TIP3 H119223 2.357 8.498 14.758 -0.5469 -1.6795 -0.5646 16108TIP3 H219224 2.404 8.601 14.657 -0.2583 -0.0566 1.1558 16109TIP3 OH219225 6.810 12.063 10.850 -0.4715 0.0362 0.0571 16109TIP3 H119226 6.855 12.004 10.910 -0.7678 0.4852 0.7298 16109TIP3 H219227 6.811 12.016 10.766 0.1127 -0.5129 0.3576 16110TIP3 OH219228 5.658 5.106 13.416 -0.0585 -0.1895 -0.5114 16110TIP3 H119229 5.697 5.037 13.363 2.5314 1.6613 -1.2188 16110TIP3 H219230 5.673 5.078 13.507 0.7340 -0.6719 -0.7812 16111TIP3 OH219231 4.246 11.313 12.482 0.3675 0.2141 0.3313 16111TIP3 H119232 4.315 11.363 12.439 -0.2933 1.6554 0.8896 16111TIP3 H219233 4.176 11.377 12.497 -0.3911 -0.8139 1.3350 16112TIP3 OH219234 9.965 3.387 1.289 0.8805 -0.1100 -0.0310 16112TIP3 H119235 10.011 3.302 1.286 0.1612 -0.4784 -1.8934 16112TIP3 H219236 9.986 3.428 1.205 0.2534 1.0537 0.3635 16113TIP3 OH219237 6.932 5.058 11.102 -0.1610 -0.2940 -0.5241 16113TIP3 H119238 6.852 5.079 11.054 1.1214 0.2606 -2.5819 16113TIP3 H219239 6.950 4.967 11.078 -1.9025 -1.6471 2.6839 16114TIP3 OH219240 8.113 10.290 13.616 -0.1185 0.2650 -0.4086 16114TIP3 H119241 8.111 10.349 13.541 -0.2485 -2.5256 -2.7706 16114TIP3 H219242 8.021 10.276 13.638 -0.0849 0.9738 0.2153 16115TIP3 OH219243 11.496 7.081 10.222 -0.7759 0.5755 0.5601 16115TIP3 H119244 11.563 7.125 10.170 1.4593 -1.6612 1.3578 16115TIP3 H219245 11.441 7.153 10.256 0.7978 2.4529 -0.6546 16116TIP3 OH219246 6.125 1.143 1.815 0.0882 0.6654 0.1831 16116TIP3 H119247 6.168 1.205 1.756 0.9888 0.6419 0.7887 16116TIP3 H219248 6.139 1.179 1.903 -0.5172 0.2792 0.4461 16117TIP3 OH219249 4.261 8.607 0.700 -0.3502 -0.0955 -0.7803 16117TIP3 H119250 4.227 8.574 0.616 -1.2841 -1.7656 0.2076 16117TIP3 H219251 4.328 8.543 0.726 0.4459 0.8016 -0.5774 16118TIP3 OH219252 5.540 11.990 11.998 0.1449 -0.0121 -0.1247 16118TIP3 H119253 5.529 12.083 12.016 -0.6422 -0.4733 2.0815 16118TIP3 H219254 5.459 11.963 11.956 -0.4614 -0.0691 1.0431 16119TIP3 OH219255 9.071 11.117 15.137 -0.3326 -0.1793 -0.2904 16119TIP3 H119256 9.031 11.075 15.061 -0.6394 1.8284 -1.3180 16119TIP3 H219257 9.060 11.211 15.121 -0.9205 0.3310 2.5193 16120TIP3 OH219258 7.622 5.375 1.557 0.3389 -0.0291 0.3052 16120TIP3 H119259 7.532 5.349 1.577 -0.2109 2.0147 0.6273 16120TIP3 H219260 7.651 5.310 1.492 -1.9488 0.2249 -1.0860 16121TIP3 OH219261 8.092 8.766 2.252 1.6781 0.7333 -0.0883 16121TIP3 H119262 8.046 8.730 2.176 1.1138 1.1312 0.0561 16121TIP3 H219263 8.089 8.861 2.240 -0.7724 1.0013 1.6856 16122TIP3 OH219264 8.762 2.449 3.503 0.3786 0.3382 -0.9159 16122TIP3 H119265 8.785 2.416 3.590 -0.4460 0.0467 -0.8026 16122TIP3 H219266 8.759 2.544 3.513 0.4747 0.3168 -0.6757 16123TIP3 OH219267 9.875 4.486 0.914 -0.0134 0.2646 0.0865 16123TIP3 H119268 9.950 4.539 0.939 -0.1996 -0.0500 1.3680 16123TIP3 H219269 9.800 4.528 0.957 -0.1440 -1.0854 1.2426 16124TIP3 OH219270 7.621 7.354 5.213 -0.1034 -0.0196 -0.6151 16124TIP3 H119271 7.667 7.435 5.190 3.1898 -1.0372 1.6462 16124TIP3 H219272 7.559 7.380 5.281 1.2488 0.5881 0.4272 16125TIP3 OH219273 3.009 3.750 15.010 0.0957 0.0462 -0.6500 16125TIP3 H119274 3.072 3.793 14.952 0.0960 0.9115 -0.0261 16125TIP3 H219275 2.967 3.822 15.057 -1.6782 -0.4885 -1.3626 16126TIP3 OH219276 0.506 0.190 11.884 -0.0367 -0.1341 -0.1491 16126TIP3 H119277 0.600 0.173 11.883 -0.4214 -2.5927 -0.6977 16126TIP3 H219278 0.465 0.104 11.876 -2.3790 0.6549 1.8034 16127TIP3 OH219279 4.240 3.183 12.195 -0.1087 -0.4865 0.1013 16127TIP3 H119280 4.319 3.196 12.247 0.0320 -1.5677 0.1758 16127TIP3 H219281 4.263 3.112 12.135 -0.1551 0.9128 -1.6593 16128TIP3 OH219282 0.687 8.041 3.595 -0.2721 -0.5251 -0.3060 16128TIP3 H119283 0.610 8.026 3.650 -1.1794 0.3928 -1.2837 16128TIP3 H219284 0.747 7.970 3.618 -1.5106 -1.4070 0.2950 16129TIP3 OH219285 2.367 10.903 2.956 -0.1343 -0.0022 -0.5726 16129TIP3 H119286 2.319 10.985 2.973 -0.9811 -0.2262 -1.7676 16129TIP3 H219287 2.422 10.892 3.034 0.0623 1.7396 -0.4061 16130TIP3 OH219288 8.485 1.358 2.652 0.2479 0.0969 -0.2370 16130TIP3 H119289 8.425 1.308 2.596 0.5877 0.8065 -1.2588 16130TIP3 H219290 8.541 1.406 2.591 0.2483 1.3528 0.7082 16131TIP3 OH219291 11.217 7.566 2.932 0.2845 0.5331 0.6343 16131TIP3 H119292 11.171 7.517 2.999 -0.7769 0.9704 0.2597 16131TIP3 H219293 11.161 7.559 2.855 1.3270 0.2964 -0.1200 16132TIP3 OH219294 10.109 5.161 3.187 0.4568 -0.4354 0.0738 16132TIP3 H119295 10.092 5.242 3.138 0.7704 -0.3038 0.1789 16132TIP3 H219296 10.204 5.153 3.187 0.4284 -0.7734 0.1188 16133TIP3 OH219297 4.184 3.001 13.720 0.3900 -0.2452 -0.7759 16133TIP3 H119298 4.275 2.974 13.716 0.0191 -2.0539 1.0133 16133TIP3 H219299 4.154 2.972 13.807 -2.2652 -1.0127 -1.8338 16134TIP3 OH219300 7.591 11.445 9.141 -0.1183 -0.1590 0.0347 16134TIP3 H119301 7.637 11.371 9.181 -0.3172 -0.2377 0.1210 16134TIP3 H219302 7.637 11.522 9.173 2.2275 -0.2887 -2.6360 16135TIP3 OH219303 2.947 10.928 13.680 -0.8489 -0.1812 0.6488 16135TIP3 H119304 2.881 10.996 13.667 -1.6493 -0.7266 1.6910 16135TIP3 H219305 2.987 10.949 13.764 0.1756 0.0223 0.1279 16136TIP3 OH219306 6.758 3.005 12.847 0.0698 -0.2810 -0.0687 16136TIP3 H119307 6.684 3.019 12.907 -0.6775 0.1963 -1.0843 16136TIP3 H219308 6.741 2.919 12.808 0.8007 -0.8012 0.7217 16137TIP3 OH219309 4.094 10.374 11.059 -0.0124 0.1426 -0.0002 16137TIP3 H119310 4.109 10.460 11.097 1.3025 -0.4658 0.9016 16137TIP3 H219311 4.118 10.384 10.967 1.4607 0.4140 0.3863 16138TIP3 OH219312 6.041 7.595 12.485 0.1412 0.0122 -0.2124 16138TIP3 H119313 6.109 7.536 12.452 1.3142 0.1319 1.8027 16138TIP3 H219314 5.966 7.580 12.427 0.8781 -2.3810 -0.6751 16139TIP3 OH219315 4.289 3.533 10.996 -0.5113 -0.2006 0.6148 16139TIP3 H119316 4.269 3.626 10.980 2.0590 0.4061 0.4018 16139TIP3 H219317 4.266 3.489 10.914 -0.7464 0.4410 0.3294 16140TIP3 OH219318 2.088 1.410 13.425 0.2723 -0.3348 -0.8376 16140TIP3 H119319 2.016 1.350 13.401 0.8820 -1.0290 -0.9600 16140TIP3 H219320 2.115 1.449 13.343 -1.6757 1.9591 -0.5192 16141TIP3 OH219321 3.689 11.463 5.096 -0.0469 -0.1750 -0.3712 16141TIP3 H119322 3.689 11.421 5.010 -0.6399 -0.9599 0.0015 16141TIP3 H219323 3.775 11.504 5.103 0.4735 -1.1508 -0.8475 16142TIP3 OH219324 2.273 2.436 1.907 -0.4354 0.7675 0.1270 16142TIP3 H119325 2.290 2.479 1.824 -2.5595 0.2952 -0.6127 16142TIP3 H219326 2.343 2.371 1.915 -0.6933 0.1965 -1.7455 16143TIP3 OH219327 3.084 1.261 11.175 0.7156 0.5380 -0.0824 16143TIP3 H119328 3.014 1.319 11.145 -0.0451 0.2535 1.0535 16143TIP3 H219329 3.163 1.316 11.174 -0.4573 2.7478 3.9385 16144TIP3 OH219330 10.539 6.882 14.783 -0.4558 -0.3427 0.4489 16144TIP3 H119331 10.552 6.972 14.813 -1.3298 0.0391 -0.2727 16144TIP3 H219332 10.540 6.830 14.863 0.6515 0.2215 0.8291 16145TIP3 OH219333 11.771 10.778 13.348 0.2101 0.3154 0.0114 16145TIP3 H119334 11.762 10.691 13.309 1.0946 0.9895 -1.8402 16145TIP3 H219335 11.754 10.765 13.441 -0.3048 -1.7137 -0.3230 16146TIP3 OH219336 11.390 2.691 4.009 -0.2306 0.2389 -0.1422 16146TIP3 H119337 11.391 2.646 4.093 -0.7920 1.0731 0.3287 16146TIP3 H219338 11.448 2.639 3.953 -0.3574 -0.6935 0.5606 16147TIP3 OH219339 9.257 11.504 12.889 -0.7536 -0.0671 -0.7017 16147TIP3 H119340 9.343 11.540 12.869 0.4720 -3.0496 -1.3699 16147TIP3 H219341 9.219 11.483 12.804 -0.1298 -2.9186 -0.3653 16148TIP3 OH219342 2.061 3.914 13.914 0.6679 0.0989 -0.1907 16148TIP3 H119343 2.134 3.964 13.950 0.6002 0.1562 -0.1307 16148TIP3 H219344 2.096 3.826 13.900 1.2866 0.5777 -1.9344 16149TIP3 OH219345 7.167 6.143 11.813 0.2774 0.6193 0.5267 16149TIP3 H119346 7.104 6.160 11.883 -3.0580 -1.6304 -1.6351 16149TIP3 H219347 7.246 6.115 11.859 -1.0337 1.1688 3.3753 16150TIP3 OH219348 8.430 1.099 3.045 -0.1054 -0.2583 0.2052 16150TIP3 H119349 8.482 1.144 2.978 0.7025 0.8378 1.4945 16150TIP3 H219350 8.341 1.131 3.032 0.0300 -0.1144 -0.3900 16151TIP3 OH219351 6.599 10.959 12.664 0.4260 0.0846 0.6512 16151TIP3 H119352 6.584 10.992 12.576 -0.0618 -0.1968 0.6246 16151TIP3 H219353 6.532 10.891 12.676 1.6652 -1.2172 0.5305 16152TIP3 OH219354 0.886 5.418 14.664 0.0002 -0.3651 0.1981 16152TIP3 H119355 0.855 5.475 14.734 0.4156 0.5474 -0.3357 16152TIP3 H219356 0.981 5.413 14.677 -0.2210 -2.6282 1.4501 16153TIP3 OH219357 5.867 6.400 2.895 -0.1431 -0.7256 -0.1243 16153TIP3 H119358 5.878 6.341 2.969 -0.7781 -0.7667 -0.0534 16153TIP3 H219359 5.842 6.484 2.934 0.7627 -0.4023 -0.2241 16154TIP3 OH219360 0.860 10.299 9.941 0.4766 -0.1135 -0.3479 16154TIP3 H119361 0.832 10.377 9.989 1.0637 -1.0619 1.6817 16154TIP3 H219362 0.932 10.264 9.993 2.2431 -0.3979 -2.8241 16155TIP3 OH219363 7.328 3.243 4.241 -0.0833 0.2524 0.3744 16155TIP3 H119364 7.308 3.323 4.192 -0.1347 -1.1135 -1.9870 16155TIP3 H219365 7.248 3.225 4.291 -0.6378 0.8620 -0.2678 16156TIP3 OH219366 10.955 3.764 5.165 -0.2005 0.5024 0.1488 16156TIP3 H119367 10.931 3.688 5.217 -1.0555 0.7402 0.1151 16156TIP3 H219368 11.043 3.787 5.195 -0.0934 -0.2573 0.4343 16157TIP3 OH219369 5.339 6.475 11.228 -0.0278 0.4344 -0.1403 16157TIP3 H119370 5.398 6.412 11.270 0.0213 -0.5644 -1.6480 16157TIP3 H219371 5.383 6.498 11.146 -0.7517 1.2885 -0.2996 16158TIP3 OH219372 2.343 2.860 10.031 -0.2212 0.2739 -0.3699 16158TIP3 H119373 2.267 2.839 10.086 0.5787 1.4543 1.2563 16158TIP3 H219374 2.307 2.912 9.960 -0.8120 2.0242 1.1259 16159TIP3 OH219375 2.608 8.063 0.988 -0.0770 -0.1883 0.2783 16159TIP3 H119376 2.702 8.055 1.002 0.2084 -3.0469 -2.1879 16159TIP3 H219377 2.600 8.119 0.911 -0.4252 0.0278 0.4672 16160TIP3 OH219378 11.735 4.772 13.596 -0.1328 0.0258 0.3354 16160TIP3 H119379 11.745 4.735 13.508 0.9425 -0.4220 0.6255 16160TIP3 H219380 11.676 4.711 13.640 0.5000 -0.5776 0.3684 16161TIP3 OH219381 0.124 9.802 1.680 0.0479 0.7346 -0.1986 16161TIP3 H119382 0.135 9.868 1.748 -0.2229 -0.5984 1.1870 16161TIP3 H219383 0.060 9.741 1.716 0.6659 -0.5617 -1.2180 16162TIP3 OH219384 9.671 2.832 1.616 -0.1123 0.1107 -0.4283 16162TIP3 H119385 9.713 2.879 1.544 0.7614 -1.2056 -0.8169 16162TIP3 H219386 9.741 2.819 1.680 -1.0070 1.7890 0.9949 16163TIP3 OH219387 5.619 11.087 14.767 0.1898 0.1093 0.5757 16163TIP3 H119388 5.557 11.132 14.709 0.8402 -0.5451 -0.6468 16163TIP3 H219389 5.695 11.069 14.712 -0.0514 -2.5330 1.0158 16164TIP3 OH219390 5.542 4.166 3.904 -0.4803 0.6616 0.5648 16164TIP3 H119391 5.499 4.250 3.921 -1.4131 -0.0745 1.9273 16164TIP3 H219392 5.617 4.164 3.964 -0.8220 0.2539 0.9821 16165TIP3 OH219393 8.786 5.284 4.639 0.0880 -0.3601 0.7968 16165TIP3 H119394 8.697 5.250 4.634 -1.3871 3.1244 0.7175 16165TIP3 H219395 8.839 5.219 4.592 -3.0010 -0.7780 -2.5635 16166TIP3 OH219396 1.658 3.665 4.092 -0.1431 -0.3418 0.4048 16166TIP3 H119397 1.640 3.571 4.086 -2.2181 -0.0309 0.9662 16166TIP3 H219398 1.701 3.687 4.009 -0.3294 -1.6486 -0.0542 16167TIP3 OH219399 8.667 4.338 0.178 0.0790 -0.1538 0.4563 16167TIP3 H119400 8.737 4.276 0.160 -0.6784 -1.1026 0.6802 16167TIP3 H219401 8.630 4.358 0.092 1.3581 1.2942 0.1901 16168TIP3 OH219402 1.461 11.143 3.023 0.3100 -0.5022 -0.5286 16168TIP3 H119403 1.486 11.138 3.115 0.8454 1.3948 -0.5250 16168TIP3 H219404 1.487 11.058 2.986 0.1909 -1.2442 1.0298 16169TIP3 OH219405 6.001 0.223 12.004 0.5557 -0.7432 -0.3167 16169TIP3 H119406 5.988 0.178 11.920 -1.8305 -0.2547 -0.2969 16169TIP3 H219407 5.931 0.189 12.060 0.3593 0.9942 0.5476 16170TIP3 OH219408 9.401 9.172 12.833 0.8706 -0.0519 0.0373 16170TIP3 H119409 9.388 9.175 12.927 -0.1676 2.1471 -0.1118 16170TIP3 H219410 9.480 9.224 12.817 -0.1052 1.3373 -0.4309 16171TIP3 OH219411 10.934 7.287 5.456 0.3564 -0.3280 -0.2869 16171TIP3 H119412 10.862 7.284 5.393 1.3595 -2.4462 -1.4403 16171TIP3 H219413 10.958 7.196 5.469 1.3655 0.1814 1.8493 16172TIP3 OH219414 6.219 3.416 15.399 -0.0405 1.1135 -0.4351 16172TIP3 H119415 6.300 3.444 15.443 0.9935 1.1604 -2.2582 16172TIP3 H219416 6.169 3.497 15.389 0.3873 1.3616 -0.6384 16173TIP3 OH219417 3.031 11.291 6.283 0.0180 0.0594 0.3431 16173TIP3 H119418 2.987 11.364 6.241 -0.6918 -0.4677 0.1422 16173TIP3 H219419 3.096 11.331 6.341 -1.7594 0.9351 1.8352 16174TIP3 OH219420 2.369 8.683 3.081 0.0384 0.2328 -0.1065 16174TIP3 H119421 2.340 8.698 3.171 0.9595 1.4703 0.0057 16174TIP3 H219422 2.431 8.611 3.088 0.4973 0.6639 0.3337 16175TIP3 OH219423 0.070 1.390 11.553 0.3693 0.1301 -0.5108 16175TIP3 H119424 0.070 1.363 11.645 0.4584 -0.7497 -0.7517 16175TIP3 H219425 0.136 1.333 11.512 -1.2940 -1.1607 -1.5600 16176TIP3 OH219426 5.275 5.673 12.470 -0.2920 -0.3038 0.1495 16176TIP3 H119427 5.200 5.718 12.433 -0.7688 -0.3639 1.0072 16176TIP3 H219428 5.298 5.724 12.547 0.2765 -0.5279 0.1327 16177TIP3 OH219429 7.030 0.567 3.733 -0.0574 0.1785 -0.5270 16177TIP3 H119430 6.975 0.491 3.754 -0.9662 0.7837 -0.6438 16177TIP3 H219431 7.015 0.582 3.639 -0.9031 1.2737 -0.2379 16178TIP3 OH219432 3.638 0.731 13.001 -0.1132 -0.0438 -0.0465 16178TIP3 H119433 3.649 0.636 12.996 -1.2559 -0.1447 -1.0677 16178TIP3 H219434 3.584 0.753 12.926 0.0474 1.4179 0.2339 16179TIP3 OH219435 2.334 8.288 0.650 -0.1309 -0.0573 0.7023 16179TIP3 H119436 2.359 8.272 0.559 -0.7782 -0.3991 0.5724 16179TIP3 H219437 2.363 8.378 0.668 0.5934 -0.2189 0.3751 16180TIP3 OH219438 5.390 0.477 2.268 -0.6902 -0.5522 -0.1682 16180TIP3 H119439 5.417 0.426 2.345 -0.0423 0.9227 0.6093 16180TIP3 H219440 5.461 0.464 2.205 -0.1090 0.0441 0.3476 16181TIP3 OH219441 4.791 3.465 13.247 -0.2940 -0.1986 -0.3111 16181TIP3 H119442 4.798 3.485 13.154 1.7606 -0.1182 -0.1880 16181TIP3 H219443 4.842 3.385 13.258 0.8357 0.6453 0.9656 16182TIP3 OH219444 3.023 1.525 0.024 0.1677 0.0588 0.3858 16182TIP3 H119445 3.030 1.575 0.105 -0.1230 1.4273 -0.4051 16182TIP3 H219446 2.930 1.529 0.002 -0.1221 -2.0165 0.9981 16183TIP3 OH219447 9.580 10.357 0.081 0.3170 0.0647 -0.4526 16183TIP3 H119448 9.637 10.335 0.155 0.2454 -0.1917 -0.4740 16183TIP3 H219449 9.584 10.280 0.024 0.5536 0.3517 -0.8284 16184TIP3 OH219450 6.706 5.845 9.298 0.4590 0.1192 0.0217 16184TIP3 H119451 6.695 5.755 9.329 2.3747 -0.2812 -0.3540 16184TIP3 H219452 6.659 5.898 9.362 -1.7574 -1.1852 -0.4044 16185TIP3 OH219453 9.138 3.287 2.329 -0.1718 0.3945 -0.1691 16185TIP3 H119454 9.093 3.203 2.334 0.4001 0.0563 -0.5585 16185TIP3 H219455 9.070 3.352 2.346 -0.2826 -0.2048 1.8993 16186TIP3 OH219456 0.990 3.009 14.347 0.0796 -0.1562 -0.3278 16186TIP3 H119457 1.023 3.045 14.429 0.9134 1.3594 -1.2808 16186TIP3 H219458 1.022 2.919 14.345 1.6760 0.3756 0.1562 16187TIP3 OH219459 0.299 11.894 13.352 -0.6312 -0.3491 -0.1809 16187TIP3 H119460 0.256 11.817 13.389 -0.4067 -0.1306 0.5534 16187TIP3 H219461 0.267 11.898 13.262 -2.0439 -0.2778 0.2957 16188TIP3 OH219462 6.959 10.219 13.608 0.5856 0.1323 0.1166 16188TIP3 H119463 7.014 10.202 13.684 0.0578 -1.0927 0.2625 16188TIP3 H219464 6.975 10.145 13.550 -2.3026 -1.4030 1.0313 16189TIP3 OH219465 8.712 0.226 9.249 0.4071 0.0640 -0.0429 16189TIP3 H119466 8.682 0.302 9.298 -2.0020 0.8377 -2.4522 16189TIP3 H219467 8.643 0.209 9.185 1.4872 -3.3324 -0.5460 16190TIP3 OH219468 10.485 3.273 10.891 0.0715 -0.3837 0.0207 16190TIP3 H119469 10.498 3.367 10.885 0.1889 -0.4490 -0.8109 16190TIP3 H219470 10.572 3.236 10.876 0.1370 -0.6136 0.9004 16191TIP3 OH219471 4.328 7.632 11.594 0.8486 0.2776 0.3467 16191TIP3 H119472 4.315 7.726 11.585 0.7265 0.0908 -1.7911 16191TIP3 H219473 4.268 7.592 11.531 3.3736 -1.0468 -1.3968 16192TIP3 OH219474 5.944 0.803 10.728 -0.0969 -0.0698 0.2264 16192TIP3 H119475 6.008 0.874 10.719 1.3610 -1.4933 -1.6942 16192TIP3 H219476 5.980 0.748 10.798 -1.4825 1.2404 2.0612 16193TIP3 OH219477 1.766 8.511 1.055 -0.0217 0.3120 -0.5095 16193TIP3 H119478 1.763 8.458 1.135 0.9659 1.0901 0.0802 16193TIP3 H219479 1.830 8.579 1.075 2.7432 -1.2826 -3.0483 16194TIP3 OH219480 6.150 10.952 10.436 -0.2004 -0.0518 -0.2793 16194TIP3 H119481 6.235 10.989 10.459 -0.0162 0.4963 -1.7022 16194TIP3 H219482 6.127 10.995 10.353 -0.6163 -2.1180 -1.3117 16195TIP3 OH219483 1.847 10.901 3.940 0.0544 0.1409 0.1587 16195TIP3 H119484 1.792 10.866 3.870 -0.4485 1.6373 -0.2484 16195TIP3 H219485 1.859 10.828 4.000 -0.9287 -0.7132 -0.6388 16196TIP3 OH219486 2.540 1.762 13.157 -0.2750 0.2587 -0.4785 16196TIP3 H119487 2.572 1.779 13.069 -0.4358 -0.3839 -0.6621 16196TIP3 H219488 2.500 1.845 13.184 1.1886 0.9729 -0.3803 16197TIP3 OH219489 11.751 5.143 3.660 0.1774 -0.5141 -0.0608 16197TIP3 H119490 11.732 5.049 3.666 0.1831 -0.4519 1.0958 16197TIP3 H219491 11.782 5.167 3.747 -0.9818 0.8200 0.0143 16198TIP3 OH219492 11.617 8.529 13.015 -0.5279 0.1836 -0.1197 16198TIP3 H119493 11.642 8.621 13.015 -0.1134 0.0837 0.6826 16198TIP3 H219494 11.700 8.482 13.007 -0.5624 -0.1314 1.1181 16199TIP3 OH219495 2.055 9.259 3.289 0.0180 -0.7445 -0.4369 16199TIP3 H119496 2.110 9.188 3.254 -0.9244 -1.0464 -1.3712 16199TIP3 H219497 2.087 9.274 3.378 -0.5948 -3.2410 0.2682 16200TIP3 OH219498 0.991 1.265 5.950 -0.0372 -0.7661 -1.0422 16200TIP3 H119499 0.954 1.351 5.970 -1.5102 -0.8506 -3.1072 16200TIP3 H219500 1.077 1.284 5.914 0.4632 -0.3160 0.3284 16201TIP3 OH219501 4.529 0.482 4.778 0.6578 -0.2151 0.0425 16201TIP3 H119502 4.527 0.480 4.873 -0.2206 1.2758 0.0861 16201TIP3 H219503 4.618 0.454 4.755 0.6273 -1.3887 1.2382 16202TIP3 OH219504 7.527 11.900 0.072 -0.1702 0.0322 0.2069 16202TIP3 H119505 7.477 11.956 0.131 -1.9728 -0.9251 -0.3515 16202TIP3 H219506 7.561 11.960 0.005 -0.3081 0.7434 0.7660 16203TIP3 OH219507 9.383 7.228 11.818 -0.0620 -0.6035 -0.1249 16203TIP3 H119508 9.311 7.273 11.773 0.3623 -0.3715 -0.5709 16203TIP3 H219509 9.428 7.297 11.866 0.4513 -0.5840 -0.6268 16204TIP3 OH219510 7.164 10.804 11.995 0.2889 0.2176 0.3054 16204TIP3 H119511 7.183 10.894 12.020 -0.0277 0.4686 -0.3564 16204TIP3 H219512 7.251 10.763 11.985 0.4797 0.9311 -1.1433 16205TIP3 OH219513 5.925 3.823 5.452 -0.3630 -0.4371 -0.0023 16205TIP3 H119514 5.878 3.740 5.455 -0.3751 -0.4301 0.0037 16205TIP3 H219515 6.009 3.802 5.411 -0.7380 -0.2662 -0.8688 16206TIP3 OH219516 2.477 8.537 13.797 -0.2631 -0.3471 0.0469 16206TIP3 H119517 2.424 8.572 13.868 0.2799 0.1508 0.2133 16206TIP3 H219518 2.567 8.546 13.827 0.1659 2.1252 -1.6240 16207TIP3 OH219519 9.021 1.202 0.681 -0.3196 -0.3349 0.4639 16207TIP3 H119520 8.968 1.239 0.610 0.9357 0.2387 -0.2209 16207TIP3 H219521 9.029 1.273 0.745 -0.8793 -0.6219 0.8528 16208TIP3 OH219522 5.982 3.291 4.064 -0.2277 0.0118 -0.7732 16208TIP3 H119523 6.074 3.277 4.040 0.0510 0.6814 -0.1141 16208TIP3 H219524 5.981 3.285 4.159 -0.8553 0.1072 -0.7693 16209TIP3 OH219525 4.233 5.798 0.371 -0.5833 0.7865 0.2628 16209TIP3 H119526 4.220 5.847 0.452 0.8415 -0.9192 1.6238 16209TIP3 H219527 4.310 5.839 0.330 -1.1160 1.4516 -0.0857 16210TIP3 OH219528 0.494 1.322 4.668 1.2608 0.5153 -0.3271 16210TIP3 H119529 0.405 1.359 4.664 0.9068 -0.1583 0.7822 16210TIP3 H219530 0.521 1.316 4.577 0.7170 2.0117 -0.6290 16211TIP3 OH219531 6.469 4.370 0.431 -0.4274 -0.3220 -0.5734 16211TIP3 H119532 6.431 4.451 0.466 -1.5391 -1.6555 1.5679 16211TIP3 H219533 6.490 4.390 0.340 -1.1537 2.1964 -0.2568 16212TIP3 OH219534 4.154 5.000 15.058 0.2626 0.3931 -0.3764 16212TIP3 H119535 4.156 5.049 15.140 1.0705 0.4935 -0.4514 16212TIP3 H219536 4.062 5.003 15.031 0.2585 1.7349 -0.2982 16213TIP3 OH219537 3.874 8.192 3.490 -0.0843 1.0553 0.2343 16213TIP3 H119538 3.849 8.156 3.575 0.4700 0.4673 0.1560 16213TIP3 H219539 3.935 8.127 3.454 -1.4698 0.5336 -1.2794 16214TIP3 OH219540 0.912 6.714 15.229 0.3377 0.7135 -0.0890 16214TIP3 H119541 0.827 6.740 15.264 0.0124 -1.2167 0.6337 16214TIP3 H219542 0.906 6.734 15.136 -1.7949 -1.4137 -0.5076 16215TIP3 OH219543 10.236 12.052 0.954 0.0314 0.3299 0.3059 16215TIP3 H119544 10.146 12.076 0.975 -0.2510 -0.4206 0.0155 16215TIP3 H219545 10.257 11.981 1.015 1.0509 1.6362 1.5570 16216TIP3 OH219546 4.350 9.393 14.577 0.5724 -0.0824 -0.2055 16216TIP3 H119547 4.296 9.316 14.596 0.2247 -0.4985 -2.5834 16216TIP3 H219548 4.288 9.465 14.571 0.5801 -0.0976 -0.4785 16217TIP3 OH219549 0.364 10.901 4.844 -0.7245 0.5319 -0.2607 16217TIP3 H119550 0.345 10.892 4.750 -0.4939 1.2497 -0.3870 16217TIP3 H219551 0.405 10.818 4.868 0.2418 0.7615 -1.0605 16218TIP3 OH219552 10.327 2.063 2.510 -0.1433 -0.1654 0.1278 16218TIP3 H119553 10.317 2.139 2.568 -1.3950 1.1060 -1.6245 16218TIP3 H219554 10.238 2.044 2.481 0.3110 -1.5696 -0.3910 16219TIP3 OH219555 2.141 7.266 2.290 0.4836 0.2357 -0.2102 16219TIP3 H119556 2.141 7.172 2.271 -0.5662 0.0928 0.4530 16219TIP3 H219557 2.115 7.307 2.208 0.2384 -0.0960 -0.2989 16220TIP3 OH219558 7.757 0.844 9.464 0.4757 -0.1403 -0.2943 16220TIP3 H119559 7.680 0.790 9.451 1.1668 -1.2115 -0.0709 16220TIP3 H219560 7.822 0.810 9.403 0.1999 2.0063 -1.9090 16221TIP3 OH219561 3.734 5.490 10.965 -0.1224 -0.1402 -0.4481 16221TIP3 H119562 3.749 5.572 11.011 1.4293 -0.5756 -0.1218 16221TIP3 H219563 3.819 5.468 10.927 -0.2432 -2.0631 0.2699 16222TIP3 OH219564 11.518 10.135 9.512 0.5121 -0.5725 0.5107 16222TIP3 H119565 11.608 10.166 9.512 -0.0330 1.1410 0.1227 16222TIP3 H219566 11.487 10.149 9.422 -0.4838 -0.0026 0.9218 16223TIP3 OH219567 8.285 10.070 3.377 -0.0939 0.4336 -0.6428 16223TIP3 H119568 8.254 10.106 3.459 0.7063 -0.9467 0.3136 16223TIP3 H219569 8.215 10.088 3.314 -1.5657 -0.1131 0.7736 16224TIP3 OH219570 5.842 11.200 15.225 0.8826 0.1992 0.6082 16224TIP3 H119571 5.864 11.286 15.189 -1.0739 0.6296 0.3360 16224TIP3 H219572 5.784 11.162 15.159 0.9925 -0.9641 1.1708 16225TIP3 OH219573 9.433 2.349 3.616 -0.4191 -0.4636 -0.3386 16225TIP3 H119574 9.415 2.278 3.554 0.6205 -1.7884 0.8128 16225TIP3 H219575 9.484 2.308 3.685 0.5936 1.5228 0.1606 16226TIP3 OH219576 1.926 2.375 2.079 0.5185 -0.0100 0.1609 16226TIP3 H119577 1.945 2.398 1.988 -3.1693 -0.4604 -0.8921 16226TIP3 H219578 1.977 2.296 2.095 3.6811 1.7446 -0.3362 16227TIP3 OH219579 11.371 10.479 1.960 0.0824 -0.1268 -0.3472 16227TIP3 H119580 11.362 10.569 1.928 -0.4313 -0.0905 -0.1117 16227TIP3 H219581 11.391 10.428 1.881 0.1074 0.1494 -0.5232 16228TIP3 OH219582 11.272 1.328 5.099 -0.1083 -0.5889 -0.2379 16228TIP3 H119583 11.302 1.255 5.154 -0.1183 -0.0353 0.5187 16228TIP3 H219584 11.305 1.406 5.143 -3.0642 0.1193 0.9482 16229TIP3 OH219585 11.442 11.998 10.743 0.4032 -0.6548 0.4060 16229TIP3 H119586 11.432 12.057 10.817 1.9435 -1.0733 0.9644 16229TIP3 H219587 11.521 11.948 10.761 -0.2687 -2.1702 -0.5598 16230TIP3 OH219588 7.199 8.753 10.679 -0.5124 0.3889 -0.3972 16230TIP3 H119589 7.104 8.747 10.672 -0.4331 -1.6168 -0.4583 16230TIP3 H219590 7.218 8.731 10.771 -0.1550 1.9604 -0.0738 16231TIP3 OH219591 6.214 10.290 14.296 -0.3549 0.0895 0.0630 16231TIP3 H119592 6.176 10.341 14.366 -2.3797 -0.8160 -0.2955 16231TIP3 H219593 6.304 10.322 14.288 -0.4891 1.1240 2.1323 16232TIP3 OH219594 11.767 3.463 5.326 -0.1139 0.1145 -0.0440 16232TIP3 H119595 11.804 3.426 5.246 -0.6714 0.2017 -0.3437 16232TIP3 H219596 11.691 3.513 5.297 -0.4954 -0.0990 0.5657 16233TIP3 OH219597 4.545 4.667 1.369 0.2559 -0.2290 0.0895 16233TIP3 H119598 4.472 4.717 1.407 -0.6748 -0.6363 -1.1273 16233TIP3 H219599 4.551 4.589 1.424 0.5867 0.3722 0.9369 16234TIP3 OH219600 10.486 4.874 1.197 0.0195 0.7901 -0.4731 16234TIP3 H119601 10.541 4.805 1.232 -2.0245 -0.3877 0.5989 16234TIP3 H219602 10.483 4.940 1.267 -1.5433 -0.1145 0.3574 16235TIP3 OH219603 9.170 10.861 12.843 0.0006 0.1578 0.0278 16235TIP3 H119604 9.088 10.904 12.819 0.0143 0.2226 0.0987 16235TIP3 H219605 9.231 10.932 12.863 -0.0304 0.1040 0.3221 16236TIP3 OH219606 4.269 0.388 11.748 0.0888 0.1385 0.0529 16236TIP3 H119607 4.182 0.421 11.725 0.0242 0.7542 1.1122 16236TIP3 H219608 4.300 0.345 11.669 -1.7716 -1.3710 0.0735 16237TIP3 OH219609 5.169 11.559 12.493 -0.0469 -0.1106 -0.6198 16237TIP3 H119610 5.250 11.600 12.523 0.7137 -1.7497 -0.2969 16237TIP3 H219611 5.106 11.631 12.487 1.6787 1.4084 -1.8632 16238TIP3 OH219612 4.967 0.506 14.204 0.4231 -0.7252 0.4584 16238TIP3 H119613 4.958 0.441 14.274 -0.4218 -0.5898 0.4848 16238TIP3 H219614 4.891 0.492 14.149 1.6185 -1.5468 -1.0691 16239TIP3 OH219615 7.613 3.761 2.178 0.3785 0.1008 -0.2212 16239TIP3 H119616 7.542 3.825 2.168 -1.2651 -1.5710 0.2892 16239TIP3 H219617 7.587 3.708 2.254 2.3183 -0.4029 0.1392 16240TIP3 OH219618 3.136 1.265 1.126 -0.0344 -0.1386 -0.2982 16240TIP3 H119619 3.133 1.173 1.150 1.6697 -0.2917 -0.5224 16240TIP3 H219620 3.115 1.266 1.032 -3.4281 0.1153 0.3551 16241TIP3 OH219621 3.695 3.125 12.520 -0.3535 -0.3039 -0.0984 16241TIP3 H119622 3.773 3.094 12.474 -0.4089 -1.3713 0.4863 16241TIP3 H219623 3.622 3.095 12.465 -0.4167 -1.5144 0.5926 16242TIP3 OH219624 11.686 11.682 4.305 -0.1998 0.2844 0.0113 16242TIP3 H119625 11.763 11.709 4.256 0.8016 1.1613 1.9705 16242TIP3 H219626 11.721 11.640 4.383 -1.7103 0.3913 0.7778 16243TIP3 OH219627 11.015 12.075 4.047 0.1712 0.3179 0.3002 16243TIP3 H119628 11.005 12.012 4.119 -0.2707 0.2456 0.1770 16243TIP3 H219629 11.063 0.024 4.085 0.0850 0.2051 0.6255 16244TIP3 OH219630 1.630 10.468 12.909 -0.1832 0.6737 0.4258 16244TIP3 H119631 1.663 10.459 12.820 1.6291 0.9415 1.0317 16244TIP3 H219632 1.690 10.529 12.951 -0.6038 0.0498 2.0256 16245TIP3 OH219633 3.820 11.584 0.882 -0.1919 -0.1425 -0.3862 16245TIP3 H119634 3.877 11.507 0.877 -2.7847 -2.1062 -2.4987 16245TIP3 H219635 3.874 11.650 0.926 2.0583 -3.2242 2.0319 16246TIP3 OH219636 10.387 10.377 0.576 0.4627 -0.5154 0.0296 16246TIP3 H119637 10.451 10.436 0.536 0.6954 -0.2209 0.8156 16246TIP3 H219638 10.408 10.291 0.541 2.3619 -0.7093 1.4992 16247TIP3 OH219639 1.834 10.184 10.939 -0.3079 0.5222 0.0427 16247TIP3 H119640 1.796 10.106 10.978 0.4835 -0.2136 -0.6173 16247TIP3 H219641 1.908 10.206 10.995 0.9712 -0.6719 -1.1218 16248TIP3 OH219642 10.822 5.244 15.407 -0.0391 -0.1173 -0.1616 16248TIP3 H119643 10.898 5.271 15.457 0.0776 -0.2628 -0.2607 16248TIP3 H219644 10.821 5.148 15.415 -0.6877 -0.0664 0.5363 16249TIP3 OH219645 11.484 2.211 11.301 0.3488 0.0230 0.4810 16249TIP3 H119646 11.556 2.154 11.274 -0.2826 0.4175 -2.2684 16249TIP3 H219647 11.527 2.289 11.337 1.3010 -0.2140 -0.1110 16250TIP3 OH219648 7.160 4.936 10.551 -0.6823 -0.0848 -0.0625 16250TIP3 H119649 7.111 4.877 10.608 -2.2627 1.3788 0.1724 16250TIP3 H219650 7.214 4.987 10.611 -0.1136 -0.5514 -0.1691 16251TIP3 OH219651 9.057 2.574 11.435 0.0087 -0.2909 0.2272 16251TIP3 H119652 9.118 2.575 11.362 -1.7809 0.2217 -1.3627 16251TIP3 H219653 9.032 2.666 11.446 0.0384 -0.4020 1.3070 16252TIP3 OH219654 10.374 7.053 11.241 0.4099 0.0633 -0.2540 16252TIP3 H119655 10.290 7.027 11.280 1.4210 0.6781 2.5449 16252TIP3 H219656 10.414 6.970 11.213 -0.3570 -0.4093 0.0247 16253TIP3 OH219657 9.952 6.986 1.737 -0.3390 0.3862 -0.5214 16253TIP3 H119658 9.957 7.074 1.775 0.4329 0.6029 -1.1080 16253TIP3 H219659 9.956 6.928 1.813 1.3745 0.8117 -0.2385 16254TIP3 OH219660 10.390 8.969 0.447 -0.9309 0.7562 -0.0279 16254TIP3 H119661 10.479 8.996 0.425 -1.3452 1.3782 -1.0232 16254TIP3 H219662 10.399 8.880 0.482 -0.1336 -0.1976 -2.4331 16255TIP3 OH219663 7.565 11.179 11.583 -0.2203 -0.5256 -0.1211 16255TIP3 H119664 7.533 11.096 11.619 -1.3713 -0.3900 -0.7841 16255TIP3 H219665 7.626 11.153 11.515 -0.5583 -0.8421 -0.3093 16256TIP3 OH219666 10.576 0.357 2.728 0.9300 -0.0869 -0.2785 16256TIP3 H119667 10.644 0.363 2.662 0.6831 -1.7885 -0.7089 16256TIP3 H219668 10.613 0.301 2.796 -0.2688 -1.6488 -0.8600 16257TIP3 OH219669 7.073 5.654 4.552 0.0444 -0.4150 0.1921 16257TIP3 H119670 7.150 5.694 4.593 1.4636 -1.3172 -1.4928 16257TIP3 H219671 7.108 5.602 4.481 -2.1245 -1.2151 -0.3524 16258TIP3 OH219672 1.707 5.904 0.456 -0.0612 -0.0716 0.1333 16258TIP3 H119673 1.781 5.940 0.409 0.5054 -0.9457 0.3188 16258TIP3 H219674 1.745 5.836 0.512 -0.8216 0.3726 1.2345 16259TIP3 OH219675 1.188 6.382 15.117 -0.1269 -0.8236 0.0959 16259TIP3 H119676 1.175 6.462 15.066 0.0854 -0.2111 0.9666 16259TIP3 H219677 1.100 6.354 15.141 -0.1639 0.0422 1.0858 16260TIP3 OH219678 3.735 11.972 0.113 0.2276 -0.2606 0.2982 16260TIP3 H119679 3.658 11.956 0.169 1.2255 -1.8624 1.3085 16260TIP3 H219680 3.749 11.888 0.068 1.4326 -0.0319 0.2134 16261TIP3 OH219681 10.671 4.902 10.212 0.3188 0.0160 0.2463 16261TIP3 H119682 10.716 4.969 10.264 -0.3308 -1.1334 2.4350 16261TIP3 H219683 10.741 4.846 10.179 0.7266 0.4296 0.3999 16262TIP3 OH219684 9.898 0.471 11.554 -0.0694 0.2316 0.2929 16262TIP3 H119685 9.824 0.525 11.526 0.7333 1.5680 0.6493 16262TIP3 H219686 9.858 0.392 11.590 -1.2532 0.2590 -0.8688 16263TIP3 OH219687 12.067 2.723 13.872 -0.5875 -0.1899 -0.4018 16263TIP3 H119688 0.014 2.683 13.820 0.5030 -0.0125 0.8779 16263TIP3 H219689 12.112 2.786 13.928 -1.6979 -0.4377 0.8165 16264TIP3 OH219690 6.992 9.817 5.053 0.3151 0.0271 -0.1971 16264TIP3 H119691 7.024 9.746 4.997 -4.6096 -1.3306 -1.8183 16264TIP3 H219692 6.941 9.773 5.121 -1.2494 1.9358 -0.0513 16265TIP3 OH219693 7.958 5.815 0.572 0.2340 0.6955 -0.2610 16265TIP3 H119694 7.984 5.853 0.488 -0.4500 -0.2764 -0.9475 16265TIP3 H219695 7.862 5.826 0.574 -0.0139 -1.1403 -0.5939 16266TIP3 OH219696 9.638 0.304 13.708 -0.7034 -0.2766 -0.0764 16266TIP3 H119697 9.713 0.312 13.649 -1.5415 1.7314 -0.9358 16266TIP3 H219698 9.596 0.222 13.682 0.4229 -0.7465 -0.4770 16267TIP3 OH219699 11.211 9.795 11.539 0.0225 -0.4053 -0.0425 16267TIP3 H119700 11.140 9.762 11.594 0.6352 -1.7638 -0.0203 16267TIP3 H219701 11.251 9.716 11.501 -0.0459 0.4465 -2.0351 16268TIP3 OH219702 9.635 1.971 13.012 -0.4492 0.0303 -0.4368 16268TIP3 H119703 9.698 2.040 13.036 -1.8181 0.7721 1.1958 16268TIP3 H219704 9.688 1.906 12.965 1.7916 0.1276 1.7474 16269TIP3 OH219705 10.001 9.189 2.023 0.4820 -0.1288 0.3299 16269TIP3 H119706 10.023 9.164 2.113 2.0556 -0.2252 -0.0346 16269TIP3 H219707 9.944 9.264 2.031 0.1921 -0.4552 1.4165 16270TIP3 OH219708 2.941 1.143 5.033 -0.3606 -0.4897 0.0528 16270TIP3 H119709 2.851 1.113 5.038 0.2206 -2.7573 -1.5103 16270TIP3 H219710 2.993 1.071 5.069 0.8372 0.9665 1.3617 16271TIP3 OH219711 5.945 2.267 13.872 -0.1172 0.8058 -0.9488 16271TIP3 H119712 5.851 2.278 13.860 -0.2391 0.1316 -0.6440 16271TIP3 H219713 5.967 2.189 13.821 0.2899 0.9947 -1.0691 16272TIP3 OH219714 11.440 2.728 5.004 -0.0890 0.0608 -0.4262 16272TIP3 H119715 11.344 2.735 5.005 -0.0752 0.6635 -1.5508 16272TIP3 H219716 11.457 2.637 4.981 -0.3780 -0.3544 0.9623 16273TIP3 OH219717 8.068 4.225 0.268 -0.2931 0.1647 -0.2776 16273TIP3 H119718 8.026 4.145 0.300 -0.5698 0.3815 -0.0993 16273TIP3 H219719 8.041 4.230 0.176 0.3190 -0.3353 -0.4889 16274TIP3 OH219720 5.495 11.303 5.847 0.0347 0.7045 0.2777 16274TIP3 H119721 5.552 11.232 5.818 -0.3517 0.4128 0.2200 16274TIP3 H219722 5.444 11.326 5.769 -1.5420 -0.5929 0.8694 16275TIP3 OH219723 11.300 9.556 10.005 -0.1102 -0.0644 0.4990 16275TIP3 H119724 11.267 9.470 10.032 -2.4731 0.5873 -0.0705 16275TIP3 H219725 11.341 9.539 9.920 -0.4070 -0.6813 0.4663 16276TIP3 OH219726 8.724 9.381 2.112 -0.4239 -0.4755 -0.2782 16276TIP3 H119727 8.712 9.360 2.204 0.5768 -1.5846 -0.3791 16276TIP3 H219728 8.705 9.475 2.106 -0.8726 -0.4691 0.9696 16277TIP3 OH219729 10.749 12.064 10.276 -0.0957 -0.2432 -0.3328 16277TIP3 H119730 10.674 12.081 10.333 0.0297 1.2819 -0.5917 16277TIP3 H219731 10.724 11.985 10.227 -0.8964 -0.6072 0.6396 16278TIP3 OH219732 1.055 6.424 1.555 -0.2024 0.1046 0.6142 16278TIP3 H119733 0.970 6.395 1.589 -1.1082 1.6536 -0.2089 16278TIP3 H219734 1.082 6.495 1.614 0.0644 0.2527 0.3151 16279TIP3 OH219735 2.764 0.516 3.288 -0.3718 -0.6879 0.3744 16279TIP3 H119736 2.818 0.500 3.366 0.2447 -0.3519 0.0258 16279TIP3 H219737 2.725 0.431 3.267 -1.6999 -0.5087 1.8788 16280TIP3 OH219738 3.393 11.315 9.476 -0.2104 0.0401 1.0685 16280TIP3 H119739 3.430 11.380 9.416 -3.8913 2.5785 1.2396 16280TIP3 H219740 3.390 11.234 9.425 0.7596 1.0042 -0.6055 16281TIP3 OH219741 6.088 10.854 4.042 0.0069 0.4736 0.0544 16281TIP3 H119742 6.153 10.833 4.109 0.8308 0.9132 -0.5933 16281TIP3 H219743 6.121 10.813 3.962 -0.9771 -0.0635 -0.0993 16282TIP3 OH219744 4.906 1.763 15.396 0.0684 -0.2528 0.5464 16282TIP3 H119745 4.864 1.819 15.330 0.1013 -0.7047 0.1348 16282TIP3 H219746 4.995 1.796 15.402 -0.2189 0.4303 1.1009 16283TIP3 OH219747 9.058 3.468 9.100 -0.4219 0.2701 -0.0423 16283TIP3 H119748 8.991 3.427 9.154 0.5446 -0.3045 0.7681 16283TIP3 H219749 9.139 3.423 9.124 0.6278 2.3232 0.5819 16284TIP3 OH219750 8.168 11.304 1.715 -0.1637 0.1479 0.0837 16284TIP3 H119751 8.102 11.317 1.646 -0.1331 1.0622 0.2118 16284TIP3 H219752 8.120 11.261 1.786 0.3138 -3.0248 -1.3300 16285TIP3 OH219753 7.770 10.130 12.462 0.5175 -0.5501 -0.0744 16285TIP3 H119754 7.812 10.078 12.530 0.0619 0.0176 0.6551 16285TIP3 H219755 7.833 10.199 12.442 0.9130 -1.0761 -0.6877 16286TIP3 OH219756 0.629 11.440 13.103 0.0027 0.1463 -0.1218 16286TIP3 H119757 0.648 11.388 13.181 2.1108 0.5076 -0.3587 16286TIP3 H219758 0.683 11.403 13.034 -0.5840 0.8793 -1.0160 16287TIP3 OH219759 7.740 3.303 14.123 0.4343 0.0145 0.2723 16287TIP3 H119760 7.683 3.328 14.196 1.0200 0.0488 0.7213 16287TIP3 H219761 7.828 3.327 14.151 0.6079 0.5162 -0.6646 16288TIP3 OH219762 0.287 8.182 4.208 0.3569 -0.2473 0.3702 16288TIP3 H119763 0.369 8.205 4.166 0.3406 0.4954 0.7214 16288TIP3 H219764 0.310 8.169 4.300 0.1968 -0.7021 0.3475 16289TIP3 OH219765 8.924 1.762 3.887 -0.6447 -0.5297 0.1403 16289TIP3 H119766 8.920 1.857 3.879 -0.6305 -0.5835 -0.5449 16289TIP3 H219767 8.834 1.733 3.874 -0.7475 -0.5794 0.8959 16290TIP3 OH219768 10.450 8.816 0.773 -0.3013 -0.1478 0.8178 16290TIP3 H119769 10.476 8.785 0.860 0.4197 -0.6709 0.4212 16290TIP3 H219770 10.354 8.808 0.773 -0.1327 -3.1967 0.4640 16291TIP3 OH219771 0.083 0.225 14.322 0.4333 0.1160 0.2492 16291TIP3 H119772 0.046 0.148 14.279 0.5866 0.6905 -0.9586 16291TIP3 H219773 0.008 0.283 14.334 0.8463 1.4340 -2.5270 16292TIP3 OH219774 4.691 0.269 0.842 -0.3225 -0.4608 -0.3279 16292TIP3 H119775 4.734 0.296 0.761 0.1941 -0.8210 -0.1763 16292TIP3 H219776 4.748 0.201 0.879 0.9615 1.5954 1.7685 16293TIP3 OH219777 3.543 2.524 13.905 0.1387 -0.6660 -0.5927 16293TIP3 H119778 3.555 2.558 13.994 -0.3570 -0.3593 -0.6368 16293TIP3 H219779 3.462 2.474 13.910 0.1220 -0.6651 -0.8676 16294TIP3 OH219780 4.331 10.982 14.938 -0.2491 0.3536 -0.1999 16294TIP3 H119781 4.424 10.990 14.961 -0.2308 0.5273 -0.3341 16294TIP3 H219782 4.305 10.898 14.975 0.0051 0.2239 -0.3082 16295TIP3 OH219783 0.158 0.979 3.041 -0.1123 -0.3736 -0.0626 16295TIP3 H119784 0.233 0.937 2.999 -0.9784 -1.5570 -0.4747 16295TIP3 H219785 0.111 0.908 3.084 -2.3415 -0.1261 -1.8433 16296TIP3 OH219786 2.634 11.793 5.345 -0.2764 -0.3030 -0.3182 16296TIP3 H119787 2.693 11.826 5.413 -1.1627 -1.1393 0.8911 16296TIP3 H219788 2.547 11.824 5.371 -0.5060 0.2442 -1.6511 16297TIP3 OH219789 1.223 8.335 5.265 0.0569 -0.2461 -0.2233 16297TIP3 H119790 1.169 8.260 5.242 0.2438 -0.4624 0.0407 16297TIP3 H219791 1.162 8.409 5.266 -0.2102 -0.4668 -0.0498 16298TIP3 OH219792 7.820 9.093 4.255 0.3519 0.6704 0.1226 16298TIP3 H119793 7.819 9.151 4.179 -1.6824 0.5585 0.0036 16298TIP3 H219794 7.803 9.150 4.330 0.2035 0.4924 0.2275 16299TIP3 OH219795 10.954 0.529 10.201 0.1054 -0.2755 -0.6117 16299TIP3 H119796 10.998 0.530 10.116 -0.5045 0.8013 -0.9383 16299TIP3 H219797 10.945 0.622 10.224 -0.8263 -0.5168 0.0503 16300TIP3 OH219798 1.026 6.011 0.384 -0.3307 -0.3450 0.9821 16300TIP3 H119799 1.034 5.926 0.341 0.5113 -0.0266 0.4917 16300TIP3 H219800 1.116 6.040 0.397 -0.5375 -0.4195 2.9778 16301TIP3 OH219801 11.790 3.292 14.234 0.4776 -0.1457 -0.2983 16301TIP3 H119802 11.695 3.303 14.237 0.0726 -2.5095 -1.4378 16301TIP3 H219803 11.825 3.358 14.293 -1.9260 0.3064 0.7024 16302TIP3 OH219804 11.192 8.244 0.630 -0.3432 0.1824 -0.1810 16302TIP3 H119805 11.221 8.180 0.564 2.2921 -0.3391 1.3127 16302TIP3 H219806 11.138 8.193 0.690 -2.0314 0.4613 -1.4168 16303TIP3 OH219807 11.646 4.338 13.944 -0.3922 -0.3194 -0.1500 16303TIP3 H119808 11.696 4.259 13.926 -2.0471 -1.3560 -0.3159 16303TIP3 H219809 11.556 4.309 13.957 -0.7478 1.3287 1.5937 16304TIP3 OH219810 3.041 8.120 0.698 0.1113 0.2016 0.2702 16304TIP3 H119811 2.967 8.059 0.700 0.5196 -0.3665 -0.9119 16304TIP3 H219812 3.115 8.069 0.728 0.2696 0.3882 0.1994 16305TIP3 OH219813 1.450 1.978 5.779 0.6297 -0.2193 -0.0009 16305TIP3 H119814 1.501 1.905 5.815 1.2919 -0.7839 -1.9149 16305TIP3 H219815 1.517 2.042 5.752 0.5429 -1.2913 -3.2507 16306TIP3 OH219816 0.299 7.839 13.220 0.3954 -0.3493 -0.1505 16306TIP3 H119817 0.256 7.757 13.198 -0.1147 -0.2063 0.2763 16306TIP3 H219818 0.320 7.880 13.136 1.1423 -1.1582 -0.3703 16307TIP3 OH219819 9.565 5.834 2.436 0.6134 -0.1288 -0.6148 16307TIP3 H119820 9.659 5.841 2.450 0.9031 -0.7669 -2.1419 16307TIP3 H219821 9.555 5.779 2.359 -1.0520 -0.9705 0.1383 16308TIP3 OH219822 8.532 0.758 10.473 -0.3075 0.2038 0.1190 16308TIP3 H119823 8.437 0.750 10.478 -0.3942 0.9071 -0.3287 16308TIP3 H219824 8.563 0.729 10.559 -0.8357 -1.0870 -0.0896 16309TIP3 OH219825 8.051 7.278 12.462 0.1914 -0.2622 -0.5620 16309TIP3 H119826 7.995 7.321 12.527 0.3142 -0.0305 -0.6059 16309TIP3 H219827 8.028 7.320 12.380 1.7929 1.2592 -0.3090 16310TIP3 OH219828 2.991 12.083 10.452 -0.4913 -0.3741 -0.0531 16310TIP3 H119829 3.069 0.010 10.474 -0.6716 1.4810 -3.0674 16310TIP3 H219830 2.932 12.096 10.526 0.8710 0.7466 0.8965 16311TIP3 OH219831 3.633 0.977 12.082 0.0759 -0.2792 -0.6240 16311TIP3 H119832 3.613 0.887 12.109 0.1688 -0.7808 -2.1500 16311TIP3 H219833 3.715 0.969 12.033 -0.4646 0.4688 -1.6916 16312TIP3 OH219834 1.696 8.471 4.591 0.0416 -0.5067 -0.3614 16312TIP3 H119835 1.713 8.513 4.676 -0.7572 -0.1479 -0.3776 16312TIP3 H219836 1.614 8.424 4.603 -0.2831 -0.1389 -1.0429 16313TIP3 OH219837 6.210 2.679 3.785 0.6138 0.0184 0.3576 16313TIP3 H119838 6.201 2.773 3.801 0.0818 -0.2996 2.2411 16313TIP3 H219839 6.166 2.638 3.860 0.2332 -1.7397 -0.7736 16314TIP3 OH219840 1.435 9.035 4.947 0.1016 0.5292 0.1381 16314TIP3 H119841 1.366 9.069 5.004 -0.1136 -2.3687 1.7623 16314TIP3 H219842 1.393 9.025 4.862 -0.5944 1.6215 0.3343 16315TIP3 OH219843 2.005 5.192 10.971 0.0424 -0.1016 -0.4587 16315TIP3 H119844 2.096 5.174 10.950 -0.3348 -1.9427 -0.7554 16315TIP3 H219845 1.956 5.150 10.900 -1.0334 0.9911 -0.3924 16316TIP3 OH219846 9.671 1.362 1.031 -0.2901 -0.4933 -0.3930 16316TIP3 H119847 9.673 1.457 1.022 -0.2859 -0.4982 -0.4430 16316TIP3 H219848 9.763 1.337 1.038 -0.2062 -0.6199 -1.6931 16317TIP3 OH219849 2.639 10.662 14.797 0.0742 0.1890 0.1145 16317TIP3 H119850 2.612 10.744 14.839 -0.1732 0.8691 -1.3300 16317TIP3 H219851 2.558 10.626 14.762 0.4502 0.2229 -0.7961 16318TIP3 OH219852 6.206 2.130 3.019 -0.5654 -0.0313 -0.5466 16318TIP3 H119853 6.137 2.197 3.020 -0.9184 -0.3751 -1.1124 16318TIP3 H219854 6.243 2.134 2.931 1.3085 1.2964 0.2368 16319TIP3 OH219855 11.612 5.345 4.034 -0.1601 -0.2637 -0.0246 16319TIP3 H119856 11.545 5.335 3.967 -0.4814 -0.8110 0.3761 16319TIP3 H219857 11.566 5.379 4.111 0.4660 1.9889 -0.5402 16320TIP3 OH219858 6.799 11.152 12.723 0.1405 -0.0469 -0.1943 16320TIP3 H119859 6.730 11.087 12.706 1.0679 -1.0088 -0.4230 16320TIP3 H219860 6.865 11.135 12.655 0.4012 1.1561 -0.2604 16321TIP3 OH219861 9.456 11.043 15.066 0.7015 -0.0338 0.1883 16321TIP3 H119862 9.512 10.969 15.086 0.6362 -0.6306 -1.6497 16321TIP3 H219863 9.372 11.004 15.041 0.8288 0.5809 -1.3279 16322TIP3 OH219864 8.983 5.154 14.281 -0.9387 -0.2345 0.5765 16322TIP3 H119865 8.972 5.069 14.237 1.0030 0.1242 -0.7543 16322TIP3 H219866 8.898 5.172 14.320 -1.8848 -2.0385 -0.5036 16323TIP3 OH219867 7.725 8.259 1.654 0.0928 0.0071 -0.5921 16323TIP3 H119868 7.813 8.222 1.646 0.1032 -0.3580 0.8954 16323TIP3 H219869 7.723 8.329 1.589 0.4863 -1.7736 -2.6150 16324TIP3 OH219870 11.662 3.652 12.400 -0.1744 0.3334 -0.2863 16324TIP3 H119871 11.725 3.683 12.336 -1.6639 -1.1482 -2.6293 16324TIP3 H219872 11.583 3.703 12.383 -1.0746 -1.1397 -0.7706 16325TIP3 OH219873 11.198 3.579 13.871 0.2041 0.7038 0.4853 16325TIP3 H119874 11.257 3.531 13.928 -0.8469 -1.8948 -0.4629 16325TIP3 H219875 11.233 3.566 13.783 0.0068 1.8931 0.2090 16326TIP3 OH219876 4.502 1.545 2.037 -0.1497 -0.5804 -0.2915 16326TIP3 H119877 4.414 1.512 2.022 -1.7266 2.2806 1.6536 16326TIP3 H219878 4.516 1.536 2.132 0.5882 1.2219 -0.1733 16327TIP3 OH219879 6.627 6.046 0.997 0.5273 -0.1905 -0.0841 16327TIP3 H119880 6.669 6.014 1.077 0.1275 -1.8718 -0.5070 16327TIP3 H219881 6.543 6.000 0.994 0.2237 0.3987 -1.1021 16328TIP3 OH219882 6.975 8.844 12.515 -0.0678 0.6347 -0.1177 16328TIP3 H119883 6.991 8.834 12.421 -1.4212 0.3463 -0.3437 16328TIP3 H219884 6.978 8.939 12.530 -2.2064 0.8818 -0.9460 16329TIP3 OH219885 8.110 8.281 2.569 -0.0036 -0.6631 -0.8149 16329TIP3 H119886 8.039 8.344 2.580 0.7465 -0.0349 1.0481 16329TIP3 H219887 8.067 8.198 2.550 -1.0787 0.1689 -2.1620 16330TIP3 OH219888 2.003 1.282 12.947 0.2036 0.1092 0.1331 16330TIP3 H119889 1.978 1.360 12.996 0.3833 0.7830 -0.8250 16330TIP3 H219890 1.920 1.251 12.908 0.4718 1.0871 -1.2606 16331TIP3 OH219891 8.164 10.403 14.136 -0.7100 0.0905 -0.4401 16331TIP3 H119892 8.200 10.437 14.054 -1.9400 2.2499 -0.1572 16331TIP3 H219893 8.224 10.436 14.203 -0.3208 -0.7531 -0.3622 16332TIP3 OH219894 6.083 7.605 11.671 -0.0354 0.1888 0.0365 16332TIP3 H119895 6.096 7.650 11.587 -0.2485 0.9618 0.4049 16332TIP3 H219896 6.020 7.660 11.718 -0.7554 -0.8103 0.2762 16333TIP3 OH219897 7.983 5.529 13.449 -0.5733 0.6368 0.3929 16333TIP3 H119898 7.902 5.480 13.439 -1.6571 2.1673 1.2048 16333TIP3 H219899 8.046 5.485 13.392 -1.8516 -0.8445 0.0916 16334TIP3 OH219900 7.378 9.479 14.644 0.1426 0.7297 -0.3355 16334TIP3 H119901 7.369 9.490 14.738 0.6007 -2.7340 0.2356 16334TIP3 H219902 7.471 9.467 14.629 0.1825 2.0380 -1.4081 16335TIP3 OH219903 4.968 7.855 0.841 0.8870 0.1447 -0.0476 16335TIP3 H119904 4.904 7.800 0.886 0.4427 0.2884 -0.4882 16335TIP3 H219905 5.049 7.804 0.843 0.4547 -0.5826 -0.5609 16336TIP3 OH219906 0.946 2.015 3.290 0.0895 -0.8320 -0.4039 16336TIP3 H119907 1.039 2.006 3.311 0.4225 2.2451 -0.1890 16336TIP3 H219908 0.907 1.933 3.321 2.1793 -0.7957 2.7237 16337TIP3 OH219909 8.169 6.862 11.386 -0.3946 -0.0624 0.1762 16337TIP3 H119910 8.122 6.909 11.317 -0.1340 0.8887 0.6378 16337TIP3 H219911 8.261 6.868 11.361 -0.2389 0.8182 0.9024 16338TIP3 OH219912 10.647 8.818 3.535 -0.0756 -0.3766 -0.2484 16338TIP3 H119913 10.631 8.912 3.541 -0.4432 -0.4710 0.3339 16338TIP3 H219914 10.591 8.780 3.603 -1.1784 -1.1670 -1.5494 16339TIP3 OH219915 6.402 11.366 11.035 -0.1920 0.1860 0.7468 16339TIP3 H119916 6.450 11.295 11.079 -0.4630 -0.8772 -0.6076 16339TIP3 H219917 6.311 11.336 11.032 0.1700 -1.0850 -2.8022 16340TIP3 OH219918 2.784 12.119 14.962 -0.5607 0.3851 -0.3244 16340TIP3 H119919 2.849 0.040 14.908 0.6732 -0.1935 0.6278 16340TIP3 H219920 2.765 12.038 14.914 -0.1560 0.3022 -0.3530 16341TIP3 OH219921 11.226 5.160 15.344 0.8438 -0.6916 0.5537 16341TIP3 H119922 11.173 5.180 15.422 0.7286 1.8647 -0.1105 16341TIP3 H219923 11.281 5.087 15.372 -0.3495 -0.9484 2.4837 16342TIP3 OH219924 2.706 1.402 11.258 1.0672 -0.3333 -0.2912 16342TIP3 H119925 2.709 1.487 11.302 0.1126 -0.6117 0.3372 16342TIP3 H219926 2.685 1.424 11.167 0.9650 0.1198 -0.1649 16343TIP3 OH219927 2.598 10.951 11.844 0.1971 -0.5071 0.1441 16343TIP3 H119928 2.545 11.010 11.897 -0.1850 -1.3755 0.7626 16343TIP3 H219929 2.683 10.947 11.890 1.0959 1.4317 -1.2286 16344TIP3 OH219930 4.526 1.527 15.266 0.4092 -0.4597 0.3948 16344TIP3 H119931 4.516 1.439 15.302 1.8289 -0.2113 1.4813 16344TIP3 H219932 4.619 1.548 15.278 0.5655 0.3828 -1.7741 16345TIP3 OH219933 5.361 2.336 12.907 -0.2974 -0.2573 -0.0449 16345TIP3 H119934 5.338 2.385 12.986 -1.6453 0.8234 -1.0630 16345TIP3 H219935 5.404 2.257 12.940 0.7239 0.9496 1.7025 16346TIP3 OH219936 1.279 5.880 5.101 -0.3496 0.9808 -0.0510 16346TIP3 H119937 1.203 5.878 5.160 -0.8115 1.6375 -0.6144 16346TIP3 H219938 1.339 5.815 5.138 -0.6896 1.2722 1.0719 16347TIP3 OH219939 8.926 8.488 2.135 0.6127 0.0757 0.0771 16347TIP3 H119940 8.873 8.467 2.212 1.7588 -1.8480 0.4155 16347TIP3 H219941 9.007 8.523 2.170 0.0559 1.9472 -0.4000 16348TIP3 OH219942 1.977 6.657 0.272 0.3968 -0.3246 0.4399 16348TIP3 H119943 2.067 6.683 0.291 -0.3063 2.3320 0.4936 16348TIP3 H219944 1.968 6.673 0.178 -0.7101 1.9057 0.8808 16349TIP3 OH219945 10.830 6.011 10.145 -0.4495 0.3576 -0.6189 16349TIP3 H119946 10.837 5.961 10.064 -1.0084 -1.1524 0.2279 16349TIP3 H219947 10.737 6.008 10.168 -0.2115 0.2052 0.3965 16350TIP3 OH219948 3.281 5.541 11.924 -0.1660 0.2780 1.2171 16350TIP3 H119949 3.240 5.625 11.946 -0.8572 -0.1782 1.6691 16350TIP3 H219950 3.244 5.479 11.986 -0.2252 -0.5154 0.3992 16351TIP3 OH219951 2.546 6.595 11.872 -0.2144 0.6733 0.0637 16351TIP3 H119952 2.521 6.547 11.793 -0.7681 0.2372 0.4895 16351TIP3 H219953 2.622 6.646 11.847 0.2949 -0.3133 -0.4617 16352TIP3 OH219954 7.493 2.863 2.736 -0.1758 -0.7642 -0.3250 16352TIP3 H119955 7.444 2.921 2.678 -1.8854 -1.1529 0.6924 16352TIP3 H219956 7.538 2.803 2.676 -0.6886 -0.2058 -1.2966 16353TIP3 OH219957 0.572 9.672 3.965 -0.5531 0.4154 -0.4724 16353TIP3 H119958 0.660 9.649 3.995 -0.8069 0.3718 0.2592 16353TIP3 H219959 0.586 9.748 3.908 -0.0680 0.5965 -0.1277 16354TIP3 OH219960 10.506 0.688 2.801 -0.2004 -0.3011 -0.0232 16354TIP3 H119961 10.550 0.661 2.881 -1.1051 0.7346 0.8640 16354TIP3 H219962 10.413 0.677 2.820 -0.4280 -0.0111 -0.9149 16355TIP3 OH219963 1.033 9.959 4.136 0.2885 0.2132 0.4044 16355TIP3 H119964 0.952 9.989 4.096 0.9422 -0.2781 -1.4029 16355TIP3 H219965 1.017 9.866 4.155 0.1074 0.3532 0.9508 16356TIP3 OH219966 1.941 7.778 13.075 -0.1265 0.1995 -0.0788 16356TIP3 H119967 1.890 7.732 13.008 0.8290 -2.0980 0.6873 16356TIP3 H219968 2.009 7.824 13.026 0.4357 -1.2812 -0.7461 16357TIP3 OH219969 9.633 7.825 9.651 -0.7532 0.3497 0.3245 16357TIP3 H119970 9.575 7.801 9.579 -1.0881 0.1012 0.6783 16357TIP3 H219971 9.710 7.861 9.608 -0.7145 -0.3189 -0.1740 16358TIP3 OH219972 1.421 9.304 10.994 0.0541 0.3906 0.8770 16358TIP3 H119973 1.473 9.378 11.025 0.9741 0.2076 -0.1677 16358TIP3 H219974 1.389 9.332 10.908 0.9074 -0.6205 0.1984 16359TIP3 OH219975 7.239 3.975 14.663 -0.3835 0.4264 0.0236 16359TIP3 H119976 7.328 3.970 14.630 -0.2877 1.5899 0.0720 16359TIP3 H219977 7.247 3.963 14.758 -0.2381 0.8199 0.0628 16360TIP3 OH219978 3.817 3.944 1.354 -0.2820 -0.4057 0.3660 16360TIP3 H119979 3.847 3.952 1.264 0.7631 0.2647 0.7610 16360TIP3 H219980 3.854 4.020 1.399 -0.1760 -1.1145 1.5185 16361TIP3 OH219981 2.949 8.688 3.666 0.2906 -0.1388 -0.2946 16361TIP3 H119982 3.036 8.683 3.626 0.0759 0.2312 -0.8212 16361TIP3 H219983 2.965 8.705 3.758 0.7817 -0.2509 -0.3573 16362TIP3 OH219984 10.604 4.809 0.239 0.5083 0.1927 -0.0564 16362TIP3 H119985 10.555 4.807 0.157 -0.4703 0.3753 0.5133 16362TIP3 H219986 10.558 4.873 0.293 0.9672 -0.1456 0.7526 16363TIP3 OH219987 11.590 6.883 3.693 0.1638 0.2806 -0.2774 16363TIP3 H119988 11.605 6.938 3.769 -0.8068 1.0975 -0.6574 16363TIP3 H219989 11.519 6.926 3.645 1.2308 0.2066 -2.0370 16364TIP3 OH219990 1.302 5.317 3.193 0.0358 0.6561 0.4972 16364TIP3 H119991 1.304 5.413 3.185 -1.4219 0.6246 -0.5783 16364TIP3 H219992 1.386 5.289 3.157 -0.4987 1.4299 -1.4640 16365TIP3 OH219993 6.371 1.890 3.330 0.7756 0.2860 0.1914 16365TIP3 H119994 6.316 1.825 3.286 -1.1808 -0.2484 3.1198 16365TIP3 H219995 6.320 1.972 3.325 2.2942 1.1814 -1.7235 16366TIP3 OH219996 11.870 8.213 2.149 -0.1900 0.0717 -0.6987 16366TIP3 H119997 11.882 8.118 2.149 -0.4703 0.0271 -0.0786 16366TIP3 H219998 11.778 8.225 2.174 -0.0254 0.5086 -0.2831 16367TIP3 OH219999 7.512 2.053 12.071 -0.1075 0.3020 0.5683 16367TIP3 H120000 7.451 2.081 12.139 -1.2161 -3.7515 1.5415 16367TIP3 H220001 7.456 2.009 12.006 1.4582 -1.2310 0.1703 16368TIP3 OH220002 1.966 8.163 15.020 -1.0482 -0.3211 -0.1190 16368TIP3 H120003 2.029 8.094 15.002 -0.8780 -0.3445 0.5631 16368TIP3 H220004 1.979 8.186 15.112 -1.1225 0.5986 -0.3249 16369TIP3 OH220005 11.899 10.797 14.442 0.1794 0.4420 -0.5105 16369TIP3 H120006 11.846 10.730 14.484 1.7528 -0.0737 0.7269 16369TIP3 H220007 11.869 10.879 14.481 0.5674 0.1158 0.4778 16370TIP3 OH220008 3.559 9.297 13.972 -0.7556 0.5628 -0.1986 16370TIP3 H120009 3.543 9.390 13.954 -1.9916 0.5092 0.5518 16370TIP3 H220010 3.478 9.265 14.010 0.2699 -0.3954 1.2865 16371TIP3 OH220011 11.942 7.729 4.966 0.3374 0.4070 -0.7614 16371TIP3 H120012 11.921 7.712 5.058 -1.3793 0.3865 -1.1210 16371TIP3 H220013 11.926 7.645 4.923 1.0523 0.4421 -1.0993 16372TIP3 OH220014 2.554 9.928 2.458 -0.7369 -0.0242 0.5040 16372TIP3 H120015 2.633 9.876 2.468 0.2333 1.1873 -0.3805 16372TIP3 H220016 2.482 9.865 2.458 0.3534 -1.3022 -0.1308 16373TIP3 OH220017 4.517 7.080 5.198 -0.2611 0.1372 0.1022 16373TIP3 H120018 4.471 6.999 5.175 0.5590 -0.7604 1.4404 16373TIP3 H220019 4.599 7.076 5.148 -0.0855 -0.0111 0.4020 16374TIP3 OH220020 2.880 4.454 11.128 -0.3939 0.2453 -0.1177 16374TIP3 H120021 2.877 4.370 11.083 0.0631 -0.3131 0.8693 16374TIP3 H220022 2.966 4.490 11.106 -0.4451 0.2935 -0.2423 16375TIP3 OH220023 5.311 11.998 13.538 0.1804 0.5960 -0.0080 16375TIP3 H120024 5.302 11.903 13.538 -0.8061 0.6722 0.5488 16375TIP3 H220025 5.251 12.028 13.469 0.2242 0.8291 0.0546 16376TIP3 OH220026 2.731 3.397 14.458 -0.0356 0.5601 -0.3897 16376TIP3 H120027 2.672 3.336 14.412 0.1561 -0.0063 0.1106 16376TIP3 H220028 2.711 3.482 14.418 -0.4675 0.2161 -0.9421 16377TIP3 OH220029 6.267 5.556 0.567 0.0315 0.5387 -0.3817 16377TIP3 H120030 6.313 5.500 0.504 -1.6688 -1.5835 0.1374 16377TIP3 H220031 6.334 5.580 0.631 1.3262 1.0364 -1.8523 16378TIP3 OH220032 1.597 1.940 2.510 0.2131 0.3354 -0.0295 16378TIP3 H120033 1.631 1.853 2.531 0.7656 0.2692 -1.1326 16378TIP3 H220034 1.513 1.924 2.467 1.4518 0.1536 -2.5696 16379TIP3 OH220035 0.374 6.094 0.009 0.5187 0.2064 -0.2114 16379TIP3 H120036 0.369 6.058 0.098 -0.4285 -0.0804 -0.3714 16379TIP3 H220037 0.432 6.033 15.423 2.2468 1.1718 0.5670 16380TIP3 OH220038 7.682 10.924 13.556 -0.3317 0.2858 -0.0943 16380TIP3 H120039 7.730 10.844 13.532 -0.3006 -0.1722 1.4162 16380TIP3 H220040 7.631 10.899 13.633 -1.7928 1.2144 -0.7239 16381TIP3 OH220041 11.833 1.279 1.007 0.2910 -0.1884 -0.5478 16381TIP3 H120042 11.804 1.272 0.916 0.3272 -0.2695 -0.5530 16381TIP3 H220043 11.927 1.296 1.001 0.3500 -0.5002 -0.5187 16382TIP3 OH220044 9.568 2.840 2.978 -0.1050 -0.1752 0.1141 16382TIP3 H120045 9.599 2.864 3.065 4.0119 0.3205 -1.2325 16382TIP3 H220046 9.590 2.916 2.923 -2.4600 -0.5123 -1.4533 16383TIP3 OH220047 4.445 1.355 14.749 0.1285 -0.2821 0.1152 16383TIP3 H120048 4.350 1.367 14.746 -0.1110 -1.9592 -2.4340 16383TIP3 H220049 4.457 1.260 14.756 1.5974 -0.1810 -0.6935 16384TIP3 OH220050 8.847 9.072 14.665 -0.1200 -0.0042 -0.2668 16384TIP3 H120051 8.877 9.153 14.623 0.6589 -0.9741 -1.6704 16384TIP3 H220052 8.786 9.034 14.603 -0.2343 -0.6564 0.2341 16385TIP3 OH220053 2.493 6.547 15.114 0.2375 0.2377 0.3431 16385TIP3 H120054 2.446 6.599 15.179 0.9599 1.1463 0.1629 16385TIP3 H220055 2.569 6.512 15.161 0.5213 0.5267 0.1000 16386TIP3 OH220056 3.902 11.629 4.847 -0.2908 0.1642 -0.0577 16386TIP3 H120057 3.846 11.569 4.798 -0.9613 -0.8464 1.8326 16386TIP3 H220058 3.906 11.591 4.935 3.7246 -0.0994 -0.1378 16387TIP3 OH220059 7.925 0.950 13.130 0.0201 0.7317 -0.1575 16387TIP3 H120060 7.967 1.005 13.065 0.9365 -0.9000 -1.0123 16387TIP3 H220061 7.924 0.862 13.091 -0.2527 -0.1160 1.6306 16388TIP3 OH220062 11.433 0.223 2.653 0.1073 -0.2074 0.1527 16388TIP3 H120063 11.504 0.245 2.712 -0.9940 2.0032 0.7499 16388TIP3 H220064 11.472 0.225 2.566 1.0562 -0.4327 0.5607 16389TIP3 OH220065 9.619 7.705 12.420 -0.3599 -0.6386 0.0827 16389TIP3 H120066 9.712 7.691 12.403 -0.6546 -1.1319 -1.3125 16389TIP3 H220067 9.583 7.730 12.334 -1.2878 0.8641 0.8764 16390TIP3 OH220068 9.759 4.219 4.875 0.3975 -0.2935 0.1834 16390TIP3 H120069 9.824 4.204 4.807 -1.4081 -2.5857 -1.1984 16390TIP3 H220070 9.758 4.313 4.888 -0.2124 0.4706 -4.1195 16391TIP3 OH220071 0.560 11.918 14.234 -0.3361 0.4450 -0.0191 16391TIP3 H120072 0.567 11.884 14.323 -0.3600 1.6639 0.4635 16391TIP3 H220073 0.502 11.993 14.242 -0.6322 0.3465 -1.1343 16392TIP3 OH220074 7.009 9.227 4.976 -0.2779 0.4983 -0.1773 16392TIP3 H120075 7.013 9.287 4.902 1.0100 -0.1145 -0.6424 16392TIP3 H220076 7.096 9.233 5.016 -0.4792 -0.2756 0.4022 16393TIP3 OH220077 11.365 7.493 11.314 -0.1058 -0.0723 -0.1501 16393TIP3 H120078 11.281 7.507 11.359 -0.3641 -1.6494 -0.0788 16393TIP3 H220079 11.345 7.508 11.222 -0.3355 0.1405 -0.0671 16394TIP3 OH220080 10.395 1.020 1.901 0.2141 0.4558 0.3929 16394TIP3 H120081 10.446 1.043 1.824 2.5571 -1.2997 1.2880 16394TIP3 H220082 10.447 1.053 1.975 0.5436 -2.0635 1.3752 16395TIP3 OH220083 0.891 2.592 12.026 -0.0983 0.0642 -0.5325 16395TIP3 H120084 0.797 2.581 12.039 -0.1991 1.3808 -0.0361 16395TIP3 H220085 0.902 2.685 12.005 1.2920 0.3737 1.3530 16396TIP3 OH220086 6.086 1.448 12.580 -0.3840 0.3320 -0.8090 16396TIP3 H120087 6.090 1.386 12.507 1.2902 1.1057 -1.4222 16396TIP3 H220088 6.174 1.484 12.586 -1.0404 1.8653 0.2316 16397TIP3 OH220089 0.339 5.338 11.344 -0.1150 0.4786 -0.2462 16397TIP3 H120090 0.323 5.312 11.254 -1.2465 0.5497 -0.0860 16397TIP3 H220091 0.395 5.415 11.338 -1.0500 1.1255 -0.9499 16398TIP3 OH220092 2.831 9.982 0.867 0.6602 0.0472 0.0123 16398TIP3 H120093 2.795 9.952 0.951 -1.2489 -1.3401 -1.2313 16398TIP3 H220094 2.779 10.060 0.845 -0.2497 -0.7698 -0.8132 16399TIP3 OH220095 8.938 8.659 10.815 0.6383 -0.0862 0.1057 16399TIP3 H120096 8.859 8.618 10.850 -0.5678 0.0316 -2.2330 16399TIP3 H220097 8.996 8.586 10.795 0.2373 -0.3456 -0.1246 16400TIP3 OH220098 1.680 5.722 6.108 0.1148 -0.1527 0.6998 16400TIP3 H120099 1.666 5.757 6.196 0.3458 -0.0246 0.6841 16400TIP3 H220100 1.630 5.640 6.108 0.7589 -0.5578 1.2129 16401TIP3 OH220101 10.680 2.393 5.017 -0.4131 0.2238 -0.3264 16401TIP3 H120102 10.758 2.424 4.972 -1.1493 -0.2336 -2.0290 16401TIP3 H220103 10.703 2.305 5.048 0.0476 0.4738 0.0543 16402TIP3 OH220104 8.655 5.390 13.248 -0.4742 0.0105 -0.1970 16402TIP3 H120105 8.565 5.370 13.275 -0.2070 -0.6916 0.2064 16402TIP3 H220106 8.708 5.327 13.295 0.1493 -0.2474 -1.2203 16403TIP3 OH220107 10.989 11.766 3.543 0.4071 -0.7120 0.4207 16403TIP3 H120108 10.966 11.816 3.622 0.5158 0.1044 -0.0502 16403TIP3 H220109 11.075 11.730 3.562 -0.5042 -2.4383 1.5610 16404TIP3 OH220110 1.579 3.887 15.376 0.3903 -0.1941 0.7063 16404TIP3 H120111 1.623 3.869 15.459 0.6723 1.2862 0.9133 16404TIP3 H220112 1.487 3.867 15.394 0.4119 0.3116 1.4688 16405TIP3 OH220113 10.214 2.411 10.336 0.3432 0.3740 -0.2978 16405TIP3 H120114 10.262 2.482 10.293 -0.9094 1.1309 -0.4815 16405TIP3 H220115 10.255 2.331 10.304 1.3238 0.9928 -0.6285 16406TIP3 OH220116 0.077 6.938 11.757 0.1424 -0.1028 -0.0891 16406TIP3 H120117 0.049 6.899 11.674 2.0197 -1.9240 0.0424 16406TIP3 H220118 0.036 6.883 11.824 -0.1774 0.4386 0.1582 16407TIP3 OH220119 2.650 4.178 13.183 -0.0136 0.3635 -0.5302 16407TIP3 H120120 2.562 4.168 13.219 0.5128 -1.3047 0.4121 16407TIP3 H220121 2.645 4.139 13.095 -0.2151 0.2965 -0.4880 16408TIP3 OH220122 7.044 5.360 10.351 0.2020 0.2491 -0.4806 16408TIP3 H120123 7.031 5.453 10.333 -3.2636 0.2632 1.2640 16408TIP3 H220124 7.081 5.358 10.440 -0.6767 0.0021 -0.1081 16409TIP3 OH220125 5.298 10.420 2.182 -0.0300 0.3022 -0.2124 16409TIP3 H120126 5.355 10.453 2.112 0.2227 1.3853 0.4783 16409TIP3 H220127 5.220 10.388 2.136 1.1523 -1.3177 -1.1883 16410TIP3 OH220128 7.580 11.372 4.063 0.0359 -0.8495 -0.0005 16410TIP3 H120129 7.511 11.430 4.031 1.2974 0.0592 -1.1778 16410TIP3 H220130 7.662 11.418 4.045 1.0068 -2.1675 0.7825 16411TIP3 OH220131 5.324 3.137 3.373 0.3543 0.1895 0.0647 16411TIP3 H120132 5.392 3.160 3.436 0.6587 -1.3003 0.3326 16411TIP3 H220133 5.360 3.163 3.288 0.2338 1.5738 0.4189 16412TIP3 OH220134 5.975 0.774 0.762 0.9026 0.0909 0.2487 16412TIP3 H120135 6.024 0.704 0.804 -1.2092 -1.2023 0.7157 16412TIP3 H220136 5.917 0.807 0.831 1.0809 1.5575 -0.2678 16413TIP3 OH220137 3.677 3.206 11.634 0.6686 -0.6353 0.2742 16413TIP3 H120138 3.590 3.170 11.619 0.1145 -0.1414 2.0448 16413TIP3 H220139 3.737 3.134 11.616 -0.2921 -1.8940 1.8576 16414TIP3 OH220140 10.752 7.658 1.525 0.1103 0.1004 0.1509 16414TIP3 H120141 10.681 7.722 1.520 -0.2352 -0.2108 0.9105 16414TIP3 H220142 10.742 7.606 1.445 -0.8151 -0.2296 0.4625 16415TIP3 OH220143 7.113 6.053 4.549 -0.3274 -0.0291 1.3080 16415TIP3 H120144 7.179 6.042 4.618 -0.6428 -3.0332 1.2959 16415TIP3 H220145 7.038 6.002 4.581 -1.3889 0.5566 -0.1675 16416TIP3 OH220146 1.605 11.133 14.532 0.0261 -0.1693 0.3916 16416TIP3 H120147 1.588 11.219 14.570 -0.3036 0.4867 -1.1892 16416TIP3 H220148 1.518 11.092 14.524 -0.1252 0.4351 -1.3156 16417TIP3 OH220149 7.039 2.822 3.139 0.3931 0.2120 -0.1600 16417TIP3 H120150 7.014 2.897 3.086 -1.2799 -0.8614 -0.9793 16417TIP3 H220151 7.073 2.859 3.220 -1.2525 1.8408 -0.1628 16418TIP3 OH220152 11.055 2.052 10.954 0.1037 0.0807 0.4270 16418TIP3 H120153 11.143 2.079 10.929 -1.0625 2.9367 -1.0286 16418TIP3 H220154 11.022 2.004 10.878 0.7594 -2.1824 1.4766 16419TIP3 OH220155 0.846 11.650 12.432 -0.1973 -0.2646 -0.2441 16419TIP3 H120156 0.785 11.680 12.499 -0.4854 0.0999 -0.6659 16419TIP3 H220157 0.893 11.729 12.406 -0.6502 -0.2494 -1.0444 16420TIP3 OH220158 0.808 11.575 5.599 0.3383 0.2027 0.4920 16420TIP3 H120159 0.744 11.600 5.532 -0.4876 -2.4240 0.1711 16420TIP3 H220160 0.757 11.529 5.665 1.7851 -1.6346 0.4253 16421TIP3 OH220161 4.410 2.542 15.389 -0.5673 0.7692 0.2693 16421TIP3 H120162 4.422 2.624 15.342 -2.3006 1.0079 0.1924 16421TIP3 H220163 4.494 2.497 15.379 -0.1292 1.8025 -1.0914 16422TIP3 OH220164 3.065 11.107 1.979 0.3278 0.1918 0.6373 16422TIP3 H120165 3.004 11.043 1.942 0.6905 0.1133 0.1664 16422TIP3 H220166 3.026 11.192 1.959 2.0287 0.3158 -2.7970 16423TIP3 OH220167 6.119 4.156 3.438 0.3772 -0.4466 -0.5925 16423TIP3 H120168 6.081 4.225 3.493 -0.4544 -0.1939 -1.4508 16423TIP3 H220169 6.163 4.097 3.500 0.1928 0.2798 0.2529 16424TIP3 OH220170 10.410 2.582 9.924 0.0529 -0.2910 0.2536 16424TIP3 H120171 10.467 2.533 9.865 0.1510 -0.2995 0.3561 16424TIP3 H220172 10.462 2.658 9.949 0.2633 -0.6372 0.8691 16425TIP3 OH220173 1.032 3.463 1.926 -0.2454 0.4469 -0.3199 16425TIP3 H120174 1.098 3.498 1.866 -0.7041 1.0328 -0.4943 16425TIP3 H220175 1.078 3.457 2.010 -0.2164 1.7962 -0.2069 16426TIP3 OH220176 3.961 6.985 2.614 0.1203 -0.1063 0.5493 16426TIP3 H120177 4.002 6.899 2.623 0.1290 -0.1347 0.2563 16426TIP3 H220178 4.011 7.027 2.544 -0.4265 -0.1887 0.1001 16427TIP3 OH220179 11.622 2.799 1.513 -0.0777 0.2027 0.1726 16427TIP3 H120180 11.530 2.820 1.525 0.1751 2.0970 -0.9110 16427TIP3 H220181 11.669 2.879 1.538 1.0160 0.6210 -2.8711 16428TIP3 OH220182 8.461 10.337 5.178 0.1976 -0.2427 -0.1405 16428TIP3 H120183 8.478 10.254 5.132 1.3748 0.0706 -0.3147 16428TIP3 H220184 8.405 10.312 5.252 -1.1135 -0.8691 -1.3137 16429TIP3 OH220185 9.300 9.160 12.241 -0.4299 0.2783 -0.5052 16429TIP3 H120186 9.224 9.102 12.236 0.0216 -0.2600 -1.5838 16429TIP3 H220187 9.324 9.160 12.333 -0.3674 -1.3617 -0.4912 16430TIP3 OH220188 9.074 2.447 10.647 0.8093 -0.0530 0.3899 16430TIP3 H120189 9.030 2.372 10.686 1.5019 -0.5714 0.2041 16430TIP3 H220190 9.088 2.507 10.720 0.4184 -0.1894 0.5798 16431TIP3 OH220191 2.701 11.857 4.999 0.5574 0.2629 -0.1767 16431TIP3 H120192 2.686 11.915 5.073 1.5929 0.9958 -0.5081 16431TIP3 H220193 2.754 11.785 5.035 1.5510 0.9090 -0.2910 16432TIP3 OH220194 1.160 12.093 4.513 -0.1936 0.1012 0.0171 16432TIP3 H120195 1.178 12.012 4.466 0.7906 0.8426 -0.9323 16432TIP3 H220196 1.076 12.123 4.477 0.1479 0.2388 -0.6747 16433TIP3 OH220197 3.630 4.526 0.778 -0.2172 -0.6598 -0.0986 16433TIP3 H120198 3.589 4.440 0.778 -3.6475 0.7888 1.9897 16433TIP3 H220199 3.706 4.517 0.836 0.1379 -2.4742 -0.7997 16434TIP3 OH220200 8.095 5.759 0.153 0.2548 -0.5317 -0.2564 16434TIP3 H120201 8.189 5.761 0.138 0.2872 1.4954 -0.0149 16434TIP3 H220202 8.081 5.821 0.225 -1.0840 -2.0316 0.8365 16435TIP3 OH220203 7.973 0.877 13.608 -0.5922 0.2896 -0.0773 16435TIP3 H120204 7.999 0.872 13.516 -0.1163 -2.3021 0.0990 16435TIP3 H220205 7.909 0.947 13.612 -1.2234 -0.0639 -2.5459 16436TIP3 OH220206 7.341 8.577 5.577 -0.0815 -0.4176 0.7010 16436TIP3 H120207 7.280 8.616 5.515 0.3679 -1.3854 -0.3884 16436TIP3 H220208 7.312 8.609 5.663 -0.4699 1.2766 -0.0170 16437TIP3 OH220209 10.191 12.046 3.213 -0.1116 -0.2470 0.3019 16437TIP3 H120210 10.201 0.008 3.173 2.0727 -0.7200 -0.2628 16437TIP3 H220211 10.185 11.985 3.139 0.8877 -0.8153 0.6657 16438TIP3 OH220212 9.799 0.929 13.111 -0.2866 -0.4230 -0.2004 16438TIP3 H120213 9.873 0.887 13.155 0.2202 -0.6583 -1.2353 16438TIP3 H220214 9.780 0.872 13.036 2.1884 2.3936 -3.2763 16439TIP3 OH220215 7.934 10.482 1.777 0.1695 -0.0072 -0.0534 16439TIP3 H120216 7.884 10.476 1.859 -0.3894 0.3484 -0.3639 16439TIP3 H220217 7.909 10.566 1.740 -0.5660 -0.7180 -1.2304 16440TIP3 OH220218 9.783 0.140 10.764 -0.1322 0.0664 -0.0332 16440TIP3 H120219 9.854 0.193 10.801 0.9654 -0.5813 -1.1341 16440TIP3 H220220 9.777 0.064 10.822 -1.3533 1.0821 1.2444 16441TIP3 OH220221 5.456 2.592 14.645 0.1277 0.0723 -0.4495 16441TIP3 H120222 5.537 2.625 14.606 -0.3414 -2.2019 -3.7907 16441TIP3 H220223 5.408 2.670 14.671 2.7337 1.5381 0.3514 16442TIP3 OH220224 1.423 0.043 12.089 0.6211 0.4300 0.6320 16442TIP3 H120225 1.423 12.074 12.066 -0.6109 0.3284 0.9403 16442TIP3 H220226 1.331 0.063 12.106 0.9458 1.5633 1.1567 16443TIP3 OH220227 4.334 0.449 13.136 0.0370 -0.1509 0.2016 16443TIP3 H120228 4.261 0.460 13.075 -0.4104 -0.7099 0.6253 16443TIP3 H220229 4.344 0.354 13.143 0.1007 -0.0877 0.9867 16444TIP3 OH220230 10.884 5.718 15.217 -0.0101 0.1310 -0.4946 16444TIP3 H120231 10.922 5.712 15.305 0.2610 0.8548 -0.5508 16444TIP3 H220232 10.953 5.685 15.159 -0.3486 -0.7515 -0.4063 16445TIP3 OH220233 5.482 11.832 2.224 0.1650 0.8965 -0.0052 16445TIP3 H120234 5.429 11.896 2.272 -1.2861 0.6468 -1.2042 16445TIP3 H220235 5.449 11.836 2.134 0.3925 -1.1545 -0.2247 16446TIP3 OH220236 5.556 9.549 1.977 -0.6999 -0.2242 -0.3409 16446TIP3 H120237 5.476 9.601 1.972 0.1223 1.0145 -0.9326 16446TIP3 H220238 5.619 9.595 1.922 0.7174 -0.6481 0.8418 16447TIP3 OH220239 2.371 11.102 15.175 -0.5011 0.1937 0.1309 16447TIP3 H120240 2.448 11.154 15.153 0.5659 -0.5557 1.8643 16447TIP3 H220241 2.400 11.011 15.162 -0.9680 -0.1064 1.0773 16448TIP3 OH220242 2.716 11.893 4.537 -0.0363 -0.3650 0.2380 16448TIP3 H120243 2.791 11.866 4.590 1.8312 0.6382 -1.7200 16448TIP3 H220244 2.696 11.981 4.568 -0.0212 -0.4067 0.3674 16449TIP3 OH220245 1.967 7.522 12.868 0.1091 0.3578 -0.1480 16449TIP3 H120246 1.952 7.607 12.826 1.9156 1.1530 0.7104 16449TIP3 H220247 2.050 7.492 12.831 -0.0487 -0.6040 0.2619 16450TIP3 OH220248 1.722 7.342 0.654 0.4350 -0.2050 0.3801 16450TIP3 H120249 1.679 7.264 0.691 -1.0445 0.5258 0.2945 16450TIP3 H220250 1.706 7.411 0.718 -3.0616 1.3600 -1.8446 16451TIP3 OH220251 1.805 8.781 2.148 0.3702 0.0075 -0.6849 16451TIP3 H120252 1.757 8.860 2.124 -2.4500 -1.7543 -1.4560 16451TIP3 H220253 1.787 8.720 2.076 -0.0170 -2.2258 1.1957 16452TIP3 OH220254 8.775 5.035 12.765 -0.0693 0.4482 -0.4382 16452TIP3 H120255 8.812 5.069 12.684 1.5861 -1.1941 -0.4267 16452TIP3 H220256 8.813 5.088 12.834 0.6028 0.1437 -0.5728 16453TIP3 OH220257 8.753 3.880 11.428 -0.3057 0.3470 -0.1875 16453TIP3 H120258 8.814 3.870 11.502 1.6816 1.3464 -1.6045 16453TIP3 H220259 8.676 3.921 11.467 0.4047 0.2048 1.4689 16454TIP3 OH220260 0.799 7.223 5.914 0.2926 0.1946 -0.2227 16454TIP3 H120261 0.730 7.287 5.896 0.6869 0.3370 -1.3422 16454TIP3 H220262 0.815 7.181 5.829 0.7068 -0.7154 0.2912 16455TIP3 OH220263 8.478 3.886 3.413 0.5112 0.2313 -0.2206 16455TIP3 H120264 8.470 3.859 3.322 -0.1055 1.5877 -0.6053 16455TIP3 H220265 8.387 3.892 3.444 0.4670 3.1871 -0.6317 16456TIP3 OH220266 0.676 11.503 0.740 0.6858 0.0984 -0.1850 16456TIP3 H120267 0.755 11.456 0.768 0.5623 -0.0548 -0.0956 16456TIP3 H220268 0.694 11.528 0.649 1.7111 1.9006 0.4594 16457TIP3 OH220269 8.957 11.234 3.895 0.3060 -0.2982 0.4517 16457TIP3 H120270 8.960 11.313 3.841 -0.8679 -0.0306 0.7415 16457TIP3 H220271 9.017 11.173 3.852 0.9931 0.6395 0.0465 16458TIP3 OH220272 8.414 1.324 4.665 0.0684 0.7906 0.0025 16458TIP3 H120273 8.434 1.369 4.583 0.9277 0.7448 0.1859 16458TIP3 H220274 8.355 1.383 4.711 -1.2093 0.4021 -1.0582 16459TIP3 OH220275 5.512 2.667 11.501 0.6167 0.1828 -0.6765 16459TIP3 H120276 5.550 2.704 11.581 -0.0571 0.0131 -0.2612 16459TIP3 H220277 5.418 2.683 11.510 0.3108 -1.4222 -0.5753 16460TIP3 OH220278 5.744 10.957 9.776 0.4731 -0.0972 0.5831 16460TIP3 H120279 5.757 10.983 9.868 0.0050 -2.1097 1.2664 16460TIP3 H220280 5.795 11.021 9.726 -0.9145 2.3139 2.0636 16461TIP3 OH220281 5.887 2.596 9.920 -0.5048 0.3898 -0.0990 16461TIP3 H120282 5.950 2.667 9.912 0.4954 -0.5969 -1.2197 16461TIP3 H220283 5.895 2.567 10.011 1.9749 -0.8539 -0.6244 16462TIP3 OH220284 11.532 9.769 14.552 0.1456 -0.0603 -0.0836 16462TIP3 H120285 11.567 9.806 14.472 -0.7212 0.0626 -0.4146 16462TIP3 H220286 11.603 9.777 14.616 0.8286 -0.1382 -0.8268 16463TIP3 OH220287 9.621 5.234 1.837 -0.6481 0.5018 -0.1437 16463TIP3 H120288 9.690 5.241 1.903 -1.0146 1.9427 0.1327 16463TIP3 H220289 9.668 5.226 1.754 -0.1805 -0.7054 0.2251 16464TIP3 OH220290 4.735 2.825 3.226 -0.3748 0.0796 -0.2735 16464TIP3 H120291 4.828 2.847 3.229 -0.2959 -0.2407 -0.3731 16464TIP3 H220292 4.701 2.879 3.155 -0.1520 -0.2103 -0.6063 16465TIP3 OH220293 4.305 6.629 14.352 -0.7312 -0.5338 -0.3960 16465TIP3 H120294 4.380 6.568 14.358 -0.5310 -0.5870 -2.5501 16465TIP3 H220295 4.237 6.578 14.307 -0.6484 0.6918 -2.0065 16466TIP3 OH220296 11.076 6.844 3.194 -0.0630 0.0531 -0.6256 16466TIP3 H120297 11.091 6.870 3.285 -1.8868 -0.3552 -0.1846 16466TIP3 H220298 11.005 6.901 3.164 0.4161 0.0792 -1.7657 16467TIP3 OH220299 2.736 2.860 0.015 -0.4018 -0.0145 -0.4693 16467TIP3 H120300 2.818 2.841 15.429 -0.1143 1.6898 -0.7257 16467TIP3 H220301 2.722 2.783 0.070 0.2198 -1.2843 -1.9957 16468TIP3 OH220302 7.471 4.396 13.485 -0.3452 0.2152 -0.4624 16468TIP3 H120303 7.432 4.309 13.499 0.8695 -0.3447 -0.4635 16468TIP3 H220304 7.401 4.457 13.507 -0.7945 -0.7387 0.9053 16469TIP3 OH220305 9.535 2.413 10.499 -0.2163 -0.3660 0.0311 16469TIP3 H120306 9.533 2.447 10.410 0.4170 -0.4237 -0.0068 16469TIP3 H220307 9.627 2.420 10.526 -0.5076 0.2599 0.9125 16470TIP3 OH220308 7.124 3.647 0.667 -0.1661 0.0311 0.5719 16470TIP3 H120309 7.084 3.568 0.631 1.0301 0.0057 -0.8037 16470TIP3 H220310 7.133 3.629 0.760 1.3711 -2.0667 0.0841 16471TIP3 OH220311 10.004 3.288 12.099 -0.0252 -0.2647 0.0328 16471TIP3 H120312 9.983 3.237 12.021 0.5671 -0.2025 -0.1771 16471TIP3 H220313 10.089 3.254 12.127 0.5969 0.8935 -0.3754 16472TIP3 OH220314 3.267 7.063 10.328 -0.2949 0.2045 -0.1029 16472TIP3 H120315 3.268 7.109 10.244 0.0580 -0.7270 -0.6234 16472TIP3 H220316 3.296 6.974 10.308 -2.2706 -0.6817 0.6246 16473TIP3 OH220317 5.804 0.326 3.555 -0.7409 -0.0134 -0.2358 16473TIP3 H120318 5.781 0.408 3.597 0.6622 2.0611 -3.1365 16473TIP3 H220319 5.722 0.277 3.550 -1.6809 1.3118 1.2995 16474TIP3 OH220320 5.867 2.102 4.693 -0.0581 -0.3717 -0.5667 16474TIP3 H120321 5.808 2.058 4.631 -1.4347 -1.2754 1.2853 16474TIP3 H220322 5.853 2.056 4.776 1.1252 1.3049 0.6283 16475TIP3 OH220323 10.677 8.669 0.695 -0.5464 0.0439 0.1687 16475TIP3 H120324 10.621 8.745 0.711 3.6173 3.3677 0.8934 16475TIP3 H220325 10.670 8.616 0.775 -0.3543 2.0624 1.6043 16476TIP3 OH220326 10.269 10.902 0.748 0.0120 -0.1904 0.1816 16476TIP3 H120327 10.274 10.994 0.772 0.4901 -0.2076 0.1606 16476TIP3 H220328 10.348 10.887 0.696 0.4673 -0.8646 1.0520 16477TIP3 OH220329 7.421 7.946 2.899 -0.0869 0.2773 0.1411 16477TIP3 H120330 7.339 7.993 2.886 -0.3861 0.0941 1.2762 16477TIP3 H220331 7.409 7.862 2.855 0.8254 1.5694 -2.8263 16478TIP3 OH220332 9.504 11.568 14.664 -0.2005 0.2349 -0.1091 16478TIP3 H120333 9.551 11.651 14.674 0.1446 -0.0190 0.4818 16478TIP3 H220334 9.566 11.511 14.620 -0.2830 0.1625 -0.1311 16479TIP3 OH220335 9.821 5.729 14.608 -0.1944 0.2470 -0.2940 16479TIP3 H120336 9.808 5.643 14.567 3.0397 -0.6850 0.3822 16479TIP3 H220337 9.782 5.720 14.695 -0.0249 -0.4794 -0.2892 16480TIP3 OH220338 8.804 10.419 3.177 -0.5345 -0.1916 -0.5291 16480TIP3 H120339 8.861 10.394 3.104 -1.5832 -0.4023 -1.3124 16480TIP3 H220340 8.789 10.512 3.164 -0.9259 -0.2816 -0.7407 16481TIP3 OH220341 4.835 6.486 10.395 -0.2544 0.3543 0.1141 16481TIP3 H120342 4.834 6.412 10.456 -0.8130 0.2370 -0.0326 16481TIP3 H220343 4.767 6.465 10.331 -0.0558 0.7477 -0.2289 16482TIP3 OH220344 0.814 8.094 12.430 -0.0244 -0.3381 -0.1897 16482TIP3 H120345 0.866 8.088 12.510 -1.3557 0.4589 0.7773 16482TIP3 H220346 0.749 8.024 12.439 0.2731 -0.7316 -0.9532 16483TIP3 OH220347 8.325 2.607 4.295 0.0038 -0.0388 0.7162 16483TIP3 H120348 8.359 2.692 4.271 0.4167 0.0639 1.6358 16483TIP3 H220349 8.318 2.609 4.390 -2.0812 -0.2355 0.6189 16484TIP3 OH220350 9.348 7.955 3.508 -0.4450 0.2598 0.5107 16484TIP3 H120351 9.325 8.000 3.427 -0.4376 -0.0463 0.3357 16484TIP3 H220352 9.285 7.883 3.515 -0.2410 0.0868 0.6047 16485TIP3 OH220353 11.002 2.665 5.516 0.4419 -0.1608 0.3025 16485TIP3 H120354 10.947 2.731 5.559 0.0266 0.1113 -0.6233 16485TIP3 H220355 11.091 2.689 5.542 0.3289 0.9857 -0.2857 16486TIP3 OH220356 5.136 11.279 1.176 0.5468 0.0914 0.1523 16486TIP3 H120357 5.061 11.306 1.124 -0.3813 0.2886 1.5446 16486TIP3 H220358 5.160 11.193 1.140 1.1965 1.0581 -1.8673 16487TIP3 OH220359 11.397 2.327 4.424 0.1499 0.4305 0.1026 16487TIP3 H120360 11.464 2.263 4.400 0.2805 1.1692 -1.6162 16487TIP3 H220361 11.317 2.294 4.384 0.1974 1.2568 -0.7073 16488TIP3 OH220362 1.844 10.362 12.398 0.5676 -0.1131 -0.7554 16488TIP3 H120363 1.765 10.381 12.347 0.9428 0.0873 -1.2670 16488TIP3 H220364 1.812 10.314 12.474 -0.1591 0.7464 -0.5004 16489TIP3 OH220365 10.553 6.194 14.308 0.0759 0.1711 -0.6874 16489TIP3 H120366 10.464 6.189 14.273 0.1476 0.7491 -0.9606 16489TIP3 H220367 10.558 6.122 14.370 -0.0896 -0.8032 -1.7792 16490TIP3 OH220368 10.743 8.134 3.488 0.2962 0.3453 0.2636 16490TIP3 H120369 10.755 8.206 3.549 1.2098 1.3091 -1.0263 16490TIP3 H220370 10.788 8.060 3.529 -0.6576 0.4680 1.5975 16491TIP3 OH220371 6.286 0.001 10.122 0.6854 -0.7455 -0.2105 16491TIP3 H120372 6.234 12.047 10.139 0.9931 -0.6818 1.1431 16491TIP3 H220373 6.227 0.060 10.075 0.2066 -1.4682 -0.5410 16492TIP3 OH220374 11.995 8.460 11.049 -0.1417 -0.2089 0.0245 16492TIP3 H120375 11.981 8.551 11.025 -1.4211 -0.2826 0.3914 16492TIP3 H220376 12.037 8.421 10.973 0.3294 0.6563 -0.1707 16493TIP3 OH220377 2.470 2.351 2.176 -0.2545 -0.1731 0.4424 16493TIP3 H120378 2.447 2.312 2.091 -0.6813 -0.6417 0.7707 16493TIP3 H220379 2.515 2.280 2.223 -1.8935 -0.6047 1.4203 16494TIP3 OH220380 12.087 0.716 14.020 -0.4068 -0.1421 -0.0208 16494TIP3 H120381 11.996 0.744 14.028 -1.0940 -2.6713 3.0892 16494TIP3 H220382 0.011 0.796 13.999 -2.9916 1.8224 1.0220 16495TIP3 OH220383 12.027 10.704 4.456 -0.8897 0.2625 -0.2575 16495TIP3 H120384 12.107 10.655 4.477 -0.8581 0.0475 -0.8707 16495TIP3 H220385 11.991 10.659 4.380 -2.7315 -0.9400 1.2412 16496TIP3 OH220386 1.292 8.661 0.224 0.2276 0.3332 -0.7181 16496TIP3 H120387 1.362 8.726 0.225 -0.4191 1.0466 -0.9960 16496TIP3 H220388 1.221 8.702 0.176 -0.1627 -0.6245 -0.9937 16497TIP3 OH220389 7.752 10.543 0.445 0.5437 0.1552 -0.3998 16497TIP3 H120390 7.709 10.465 0.410 -0.9965 -0.1675 1.9688 16497TIP3 H220391 7.765 10.524 0.537 2.2508 1.8589 -0.2209 16498TIP3 OH220392 7.485 5.389 2.211 0.8966 0.2348 -0.0953 16498TIP3 H120393 7.571 5.376 2.250 1.5313 4.0731 0.1912 16498TIP3 H220394 7.429 5.416 2.283 -0.7144 -2.3820 -0.2463 16499TIP3 OH220395 3.951 10.836 13.147 0.3501 -0.0974 0.9694 16499TIP3 H120396 3.864 10.852 13.110 -1.3006 -1.8982 3.7417 16499TIP3 H220397 3.976 10.750 13.113 0.8095 0.1616 0.6403 16500TIP3 OH220398 4.954 10.000 0.004 -0.4023 0.3257 0.6235 16500TIP3 H120399 4.880 9.961 15.419 1.3025 0.2112 -2.2993 16500TIP3 H220400 4.987 9.930 0.061 -1.2347 -0.3167 0.3347 16501TIP3 OH220401 11.371 1.342 4.088 0.1442 -0.3580 0.0546 16501TIP3 H120402 11.393 1.259 4.047 0.4677 0.1997 -0.9492 16501TIP3 H220403 11.280 1.331 4.117 1.2616 -2.3197 3.3296 16502TIP3 OH220404 1.796 0.392 15.053 0.7056 -0.1803 0.6063 16502TIP3 H120405 1.808 0.343 15.134 2.5227 -0.6389 0.0939 16502TIP3 H220406 1.874 0.447 15.046 0.7431 -0.4055 -1.0025 16503TIP3 OH220407 0.445 8.191 15.105 -0.2387 -0.3919 0.5531 16503TIP3 H120408 0.364 8.235 15.132 0.8039 0.6694 2.1675 16503TIP3 H220409 0.444 8.195 15.010 -1.6019 0.5124 0.5712 16504TIP3 OH220410 4.823 9.034 3.282 -0.0541 -0.0339 0.1999 16504TIP3 H120411 4.897 8.982 3.313 0.3592 -1.8745 -3.3090 16504TIP3 H220412 4.851 9.068 3.197 -2.7472 0.2283 -0.6868 16505TIP3 OH220413 6.262 9.588 3.320 0.2759 -0.2302 0.3151 16505TIP3 H120414 6.344 9.541 3.310 0.1715 -0.5909 1.0813 16505TIP3 H220415 6.195 9.526 3.291 0.3353 0.5048 -1.5667 16506TIP3 OH220416 7.640 3.623 13.501 0.8173 0.6010 -0.1887 16506TIP3 H120417 7.550 3.634 13.470 -0.2617 0.1232 2.5558 16506TIP3 H220418 7.692 3.681 13.444 -1.6681 3.4933 0.2094 16507TIP3 OH220419 1.328 5.889 14.918 -0.3035 0.0157 -0.5967 16507TIP3 H120420 1.409 5.935 14.939 0.0877 -0.8795 -0.1037 16507TIP3 H220421 1.333 5.873 14.824 -0.0134 0.1633 -0.6081 16508TIP3 OH220422 6.840 10.538 14.119 -0.5390 -0.3693 -0.1673 16508TIP3 H120423 6.871 10.450 14.140 0.6989 -0.2187 -1.2380 16508TIP3 H220424 6.749 10.539 14.150 -0.1633 -1.5515 1.1009 16509TIP3 OH220425 8.663 5.304 13.676 -0.4103 -0.6322 0.6278 16509TIP3 H120426 8.739 5.347 13.717 0.1171 0.8206 -1.6902 16509TIP3 H220427 8.587 5.348 13.713 -0.0745 -0.8789 1.6477 16510TIP3 OH220428 4.038 0.468 5.584 0.2278 -0.0491 0.3322 16510TIP3 H120429 4.041 0.432 5.673 1.8018 0.4978 0.5199 16510TIP3 H220430 4.114 0.430 5.540 -0.1301 0.2546 -0.5668 16511TIP3 OH220431 3.286 11.334 12.815 0.3545 0.1199 0.2548 16511TIP3 H120432 3.313 11.426 12.817 2.0784 -0.3179 -0.4150 16511TIP3 H220433 3.264 11.313 12.906 0.0035 1.1737 0.4248 16512TIP3 OH220434 0.232 6.150 0.546 -0.3364 0.2680 0.1893 16512TIP3 H120435 0.202 6.059 0.540 -0.1284 0.2085 0.0484 16512TIP3 H220436 0.309 6.146 0.602 -0.9966 0.5186 1.1325 16513TIP3 OH220437 6.181 2.368 13.923 -0.5317 -0.2525 0.5014 16513TIP3 H120438 6.100 2.330 13.889 -0.3379 -0.9050 0.7355 16513TIP3 H220439 6.248 2.302 13.902 -0.0422 0.3292 0.2130 16514TIP3 OH220440 11.151 11.458 5.859 0.7886 -0.9366 0.3440 16514TIP3 H120441 11.106 11.374 5.850 -0.5490 -0.2568 0.4595 16514TIP3 H220442 11.083 11.519 5.887 1.8039 0.1260 0.5777 16515TIP3 OH220443 6.649 7.299 12.897 0.2333 0.4444 -0.2289 16515TIP3 H120444 6.605 7.364 12.951 -0.4613 -0.3252 0.1717 16515TIP3 H220445 6.742 7.319 12.905 -0.0116 2.0369 -0.9849 16516TIP3 OH220446 0.444 0.365 12.075 0.7068 -0.1951 0.4160 16516TIP3 H120447 0.359 0.343 12.113 0.8212 0.9907 1.4237 16516TIP3 H220448 0.455 0.303 12.003 -1.6026 0.4612 -0.5806 16517TIP3 OH220449 10.366 0.801 12.795 -1.1603 0.1257 0.4855 16517TIP3 H120450 10.314 0.820 12.717 -0.7079 -1.9919 -0.4015 16517TIP3 H220451 10.314 0.738 12.844 0.0713 -1.2717 0.0744 16518TIP3 OH220452 10.892 0.663 3.860 -0.3739 0.0879 -0.2911 16518TIP3 H120453 10.831 0.660 3.934 0.3289 0.6939 0.3267 16518TIP3 H220454 10.965 0.607 3.887 0.5003 1.3475 0.0545 16519TIP3 OH220455 1.380 0.669 1.279 -0.0234 0.2457 0.3867 16519TIP3 H120456 1.429 0.742 1.318 -0.1146 1.1176 -1.0445 16519TIP3 H220457 1.289 0.700 1.278 -0.1047 -0.0012 0.0401 16520TIP3 OH220458 6.353 6.722 13.237 -0.2289 -0.1354 0.3717 16520TIP3 H120459 6.361 6.640 13.189 -2.1037 -0.6207 0.8117 16520TIP3 H220460 6.283 6.706 13.300 1.0361 1.0309 2.1434 16521TIP3 OH220461 0.993 5.013 13.634 0.4169 -0.5531 0.3757 16521TIP3 H120462 1.076 4.966 13.638 -0.5591 -2.4111 0.0011 16521TIP3 H220463 0.932 4.950 13.596 -1.2648 0.6165 1.0335 16522TIP3 OH220464 7.880 1.129 1.045 0.6638 0.7368 0.0176 16522TIP3 H120465 7.958 1.091 1.005 -0.0430 0.9115 -1.6481 16522TIP3 H220466 7.819 1.139 0.972 -0.5964 1.4165 1.1197 16523TIP3 OH220467 0.727 0.143 0.801 -0.1352 0.3912 0.3413 16523TIP3 H120468 0.819 0.167 0.786 0.2263 -0.5684 0.9216 16523TIP3 H220469 0.680 0.226 0.796 0.3208 0.5872 -2.9516 16524TIP3 OH220470 1.995 10.963 3.169 -0.7194 -0.1914 0.5489 16524TIP3 H120471 2.023 10.895 3.107 -0.4488 1.4320 -1.1880 16524TIP3 H220472 2.076 11.010 3.190 -1.2207 0.9699 -0.0404 16525TIP3 OH220473 5.594 3.457 3.009 -0.7518 -0.4345 -0.1568 16525TIP3 H120474 5.652 3.509 3.063 1.7467 -0.0709 -2.9469 16525TIP3 H220475 5.513 3.508 3.004 0.0624 0.9960 0.6926 16526TIP3 OH220476 1.955 3.071 0.365 0.1699 0.5435 -0.0622 16526TIP3 H120477 1.957 3.108 0.276 -0.1931 -0.1473 -0.3641 16526TIP3 H220478 1.968 2.977 0.352 0.7766 0.5095 0.6712 16527TIP3 OH220479 2.873 2.967 4.874 0.1467 0.0240 0.0574 16527TIP3 H120480 2.807 2.990 4.809 0.9972 1.1983 -0.4190 16527TIP3 H220481 2.827 2.969 4.958 -0.5984 0.0257 -0.3473 16528TIP3 OH220482 1.733 0.378 13.016 0.5529 0.6993 -0.5419 16528TIP3 H120483 1.763 0.357 13.105 0.3566 1.2470 -0.3385 16528TIP3 H220484 1.811 0.366 12.961 0.3819 -0.7968 -0.4909 16529TIP3 OH220485 11.978 11.719 12.388 0.3429 -0.6800 -0.5883 16529TIP3 H120486 12.010 11.635 12.420 0.5769 -0.3176 0.1616 16529TIP3 H220487 11.966 11.772 12.467 0.0585 -0.0575 -1.0353 16530TIP3 OH220488 7.355 3.787 10.792 -0.2454 -0.2789 -0.0150 16530TIP3 H120489 7.307 3.748 10.719 0.6965 -0.2775 -0.6494 16530TIP3 H220490 7.409 3.855 10.752 -1.4632 1.3606 1.0008 16531TIP3 OH220491 8.650 2.836 8.743 0.3328 0.0622 0.1241 16531TIP3 H120492 8.604 2.905 8.695 -1.0045 0.6459 2.1441 16531TIP3 H220493 8.580 2.789 8.789 1.6503 1.2648 3.6837 16532TIP3 OH220494 4.749 0.800 10.929 0.2738 0.0440 0.2732 16532TIP3 H120495 4.680 0.751 10.885 -0.5392 -1.2282 2.7508 16532TIP3 H220496 4.702 0.872 10.973 1.2284 2.0962 -1.8850 16533TIP3 OH220497 1.851 9.898 5.040 -0.8181 0.1119 0.1400 16533TIP3 H120498 1.828 9.953 4.965 1.2311 -0.0415 -0.6445 16533TIP3 H220499 1.860 9.810 5.004 -1.2602 -0.2404 0.8622 16534TIP3 OH220500 3.665 5.728 14.744 0.5963 0.1159 0.0665 16534TIP3 H120501 3.593 5.670 14.718 2.0302 -1.4513 -0.5504 16534TIP3 H220502 3.621 5.801 14.788 -1.3889 -0.6402 -0.5342 16535TIP3 OH220503 11.725 2.292 2.679 0.4218 0.0559 -0.1251 16535TIP3 H120504 11.653 2.332 2.629 0.2068 0.2833 0.3618 16535TIP3 H220505 11.804 2.329 2.639 0.2271 0.8842 0.2405 16536TIP3 OH220506 10.890 8.447 2.075 0.0268 -0.0910 -0.0088 16536TIP3 H120507 10.812 8.401 2.108 0.5080 -0.6631 0.3486 16536TIP3 H220508 10.876 8.539 2.101 -1.1395 0.0639 -1.1001 16537TIP3 OH220509 11.986 11.770 3.151 -0.0769 0.1774 0.3041 16537TIP3 H120510 12.011 11.803 3.065 -0.5809 2.0352 0.8047 16537TIP3 H220511 11.897 11.735 3.138 -0.1825 0.5218 0.0782 16538TIP3 OH220512 6.670 11.505 2.414 0.3401 -0.0445 -0.6216 16538TIP3 H120513 6.589 11.471 2.451 -1.5360 2.3480 -2.2098 16538TIP3 H220514 6.738 11.445 2.445 -1.7757 -1.2644 2.0870 16539TIP3 OH220515 0.729 4.656 1.527 0.1926 -0.2809 -0.3170 16539TIP3 H120516 0.636 4.634 1.530 0.1686 -0.3991 -1.5417 16539TIP3 H220517 0.743 4.708 1.607 -0.3433 -2.3258 1.1837 16540TIP3 OH220518 0.026 1.771 4.707 0.0303 0.3261 0.6591 16540TIP3 H120519 12.097 1.848 4.688 -2.0889 -1.1150 0.4327 16540TIP3 H220520 0.035 1.772 4.803 0.4827 1.0935 0.6244 16541TIP3 OH220521 1.643 9.023 2.105 0.4516 -0.0867 0.1475 16541TIP3 H120522 1.629 9.110 2.141 1.7282 0.6213 -0.9804 16541TIP3 H220523 1.555 8.990 2.086 -0.0147 1.3810 -0.3725 16542TIP3 OH220524 10.227 0.423 10.638 0.2635 -0.4374 -0.2450 16542TIP3 H120525 10.295 0.408 10.704 -0.2812 -2.0416 0.0061 16542TIP3 H220526 10.255 0.502 10.593 1.0036 0.3205 1.4548 16543TIP3 OH220527 6.934 10.520 2.235 -0.4562 0.3433 -0.2849 16543TIP3 H120528 6.897 10.574 2.305 0.5090 0.8442 -0.1495 16543TIP3 H220529 6.938 10.432 2.273 1.6284 0.8942 0.9666 16544TIP3 OH220530 5.871 11.647 0.285 0.0222 0.6558 -0.1996 16544TIP3 H120531 5.882 11.630 0.191 -0.4690 -0.2345 -0.1023 16544TIP3 H220532 5.783 11.685 0.292 -0.4139 -0.3517 0.0175 16545TIP3 OH220533 9.556 11.889 4.290 0.0308 0.0045 -0.0184 16545TIP3 H120534 9.576 11.932 4.373 -2.1002 0.0932 0.5059 16545TIP3 H220535 9.639 11.889 4.242 0.9673 1.2419 1.5157 16546TIP3 OH220536 10.917 1.415 5.538 -0.6114 0.4425 1.0069 16546TIP3 H120537 10.995 1.363 5.560 1.0280 1.7889 -1.2316 16546TIP3 H220538 10.941 1.505 5.562 -1.8201 0.7852 1.0177 16547TIP3 OH220539 3.610 0.482 13.612 0.2051 0.5103 0.0219 16547TIP3 H120540 3.626 0.401 13.564 0.3236 1.3136 -1.3200 16547TIP3 H220541 3.687 0.536 13.594 0.6498 0.5352 1.7989 16548TIP3 OH220542 9.263 10.327 14.789 0.2586 -0.1174 -0.0716 16548TIP3 H120543 9.318 10.253 14.761 1.0746 0.4582 -0.0303 16548TIP3 H220544 9.238 10.304 14.879 -0.1112 -0.6910 -0.3167 16549TIP3 OH220545 2.884 8.840 11.666 0.1269 -0.4957 -0.0253 16549TIP3 H120546 2.832 8.866 11.742 -0.1535 -0.1570 -0.3326 16549TIP3 H220547 2.965 8.892 11.674 -0.1942 0.0582 -0.3306 16550TIP3 OH220548 6.865 9.212 0.231 -0.4430 -0.6350 0.2268 16550TIP3 H120549 6.902 9.300 0.227 -3.4798 0.8939 2.0046 16550TIP3 H220550 6.815 9.202 0.150 -0.9712 -0.2444 0.4969 16551TIP3 OH220551 5.170 10.944 2.663 0.0261 0.3103 -0.0765 16551TIP3 H120552 5.143 10.927 2.753 -2.5314 1.3724 -0.5417 16551TIP3 H220553 5.092 10.923 2.610 1.4103 -0.1560 -2.0357 16552TIP3 OH220554 2.003 3.025 4.998 0.5910 -0.0060 0.3125 16552TIP3 H120555 2.087 3.016 5.042 0.1269 -1.1032 1.0133 16552TIP3 H220556 2.003 2.957 4.931 1.3856 1.7923 -1.6436 16553TIP3 OH220557 7.784 1.429 12.562 -0.3651 0.6766 -0.3506 16553TIP3 H120558 7.757 1.485 12.634 -0.5672 0.0393 0.0725 16553TIP3 H220559 7.715 1.362 12.556 1.1555 -1.1075 0.8872 16554TIP3 OH220560 7.654 0.059 4.178 0.3558 -0.2056 -0.0555 16554TIP3 H120561 7.664 0.086 4.087 0.7126 0.8779 0.2827 16554TIP3 H220562 7.724 0.105 4.224 0.3581 -0.9628 0.7249 16555TIP3 OH220563 5.672 3.873 12.855 0.0176 0.0726 0.7022 16555TIP3 H120564 5.601 3.868 12.919 -2.0431 0.9946 -1.3631 16555TIP3 H220565 5.698 3.782 12.840 0.9368 -0.1399 3.1359 16556TIP3 OH220566 6.433 10.833 14.369 -0.1876 0.1977 -0.0626 16556TIP3 H120567 6.509 10.820 14.427 0.8912 0.2783 -1.4164 16556TIP3 H220568 6.467 10.885 14.296 -1.7136 0.7937 -0.3912 16557TIP3 OH220569 8.002 6.641 10.650 -0.6864 0.4366 -0.0625 16557TIP3 H120570 8.087 6.684 10.640 -1.2620 2.3577 2.3825 16557TIP3 H220571 8.013 6.557 10.605 2.5334 0.5527 0.2254 16558TIP3 OH220572 6.185 5.899 11.932 0.0103 -0.7870 -0.4543 16558TIP3 H120573 6.129 5.971 11.905 -0.6190 -1.2884 -0.5041 16558TIP3 H220574 6.270 5.918 11.892 0.0361 0.2651 0.0796 16559TIP3 OH220575 4.751 2.189 1.154 0.1468 0.0563 0.1951 16559TIP3 H120576 4.835 2.234 1.153 0.4584 -0.5042 0.7446 16559TIP3 H220577 4.689 2.254 1.188 0.7325 -0.1409 1.7344 16560TIP3 OH220578 5.104 10.844 13.092 0.0308 0.0438 0.2668 16560TIP3 H120579 5.104 10.752 13.069 -1.6942 -0.3727 1.6616 16560TIP3 H220580 5.168 10.851 13.163 -0.8517 -0.3968 1.1296 16561TIP3 OH220581 6.651 9.905 14.152 0.1105 -0.4065 0.7162 16561TIP3 H120582 6.737 9.863 14.161 -0.1685 -2.0076 -2.6907 16561TIP3 H220583 6.670 9.989 14.110 0.0707 -0.4969 0.5164 16562TIP3 OH220584 10.716 0.186 15.071 -0.3958 -0.2993 0.1182 16562TIP3 H120585 10.723 0.094 15.096 -0.2378 -0.5601 -0.8514 16562TIP3 H220586 10.793 0.228 15.111 1.1716 -1.1606 -1.8062 16563TIP3 OH220587 8.098 1.135 13.903 -0.6096 0.1341 0.0043 16563TIP3 H120588 8.161 1.187 13.853 -0.4493 0.4492 0.5176 16563TIP3 H220589 8.134 1.047 13.901 -0.8738 0.0435 -0.8614 16564TIP3 OH220590 3.671 7.398 12.406 0.4770 -0.4474 -0.1333 16564TIP3 H120591 3.680 7.434 12.495 1.8333 0.5019 -0.6231 16564TIP3 H220592 3.726 7.319 12.407 -0.0715 -0.8297 0.0666 16565TIP3 OH220593 3.086 10.676 1.138 -0.6465 -0.6155 -0.2228 16565TIP3 H120594 3.084 10.709 1.048 -0.2388 0.7863 0.2600 16565TIP3 H220595 2.997 10.686 1.169 -0.2446 1.5210 0.4015 16566TIP3 OH220596 0.416 6.005 6.285 -0.4349 0.5332 0.3126 16566TIP3 H120597 0.479 6.055 6.338 -0.5129 0.1717 0.7575 16566TIP3 H220598 0.441 5.914 6.299 -0.1782 0.4526 -0.6411 16567TIP3 OH220599 3.772 5.098 11.393 0.4758 0.1821 0.7079 16567TIP3 H120600 3.712 5.076 11.465 -0.0083 0.9252 0.5469 16567TIP3 H220601 3.804 5.185 11.416 -0.9496 1.1542 -0.7700 16568TIP3 OH220602 3.751 10.138 0.725 -0.2750 -0.3334 -0.1082 16568TIP3 H120603 3.845 10.129 0.714 -0.4901 -0.8842 -1.6650 16568TIP3 H220604 3.734 10.232 0.717 0.0262 -0.3382 -0.8141 16569TIP3 OH220605 10.810 1.871 10.260 -0.5427 0.5879 0.2587 16569TIP3 H120606 10.738 1.812 10.283 -1.5162 1.9087 0.7447 16569TIP3 H220607 10.775 1.923 10.187 -0.2300 1.5060 0.7508 16570TIP3 OH220608 4.947 2.532 11.972 0.0560 0.0701 0.6207 16570TIP3 H120609 4.894 2.600 12.015 -0.5087 -0.9894 1.6520 16570TIP3 H220610 5.032 2.573 11.960 -0.5885 1.3481 0.1821 16571TIP3 OH220611 5.071 11.732 13.277 -0.6860 0.2538 -0.0410 16571TIP3 H120612 5.078 11.636 13.280 1.9875 0.3702 0.0199 16571TIP3 H220613 4.977 11.749 13.279 -1.2372 -2.2649 2.8996 16572TIP3 OH220614 6.074 9.438 0.017 0.0232 0.4524 -0.2289 16572TIP3 H120615 6.101 9.363 15.425 2.4999 0.5991 0.6679 16572TIP3 H220616 6.005 9.480 15.427 1.6773 0.1203 -2.9637 16573TIP3 OH220617 9.883 1.396 9.914 -0.0209 -0.5620 0.1322 16573TIP3 H120618 9.842 1.341 9.848 0.3955 -0.9001 0.1520 16573TIP3 H220619 9.972 1.412 9.880 0.1541 -0.6365 0.5527 16574TIP3 OH220620 0.289 5.976 12.242 0.2329 -0.6162 0.0021 16574TIP3 H120621 0.241 6.056 12.259 1.0182 -0.1054 -0.1300 16574TIP3 H220622 0.237 5.907 12.284 -1.4284 -0.3252 -1.4979 16575TIP3 OH220623 11.131 0.469 5.215 -0.3959 -0.3178 0.2497 16575TIP3 H120624 11.209 0.523 5.233 1.2336 -0.9286 -3.9407 16575TIP3 H220625 11.156 0.382 5.245 0.3860 -0.4119 -0.6300 16576TIP3 OH220626 7.535 4.225 14.681 0.3298 -0.1508 -0.5465 16576TIP3 H120627 7.549 4.151 14.739 0.7852 1.6928 1.8536 16576TIP3 H220628 7.605 4.218 14.616 1.0978 -1.1761 0.3512 16577TIP3 OH220629 6.292 3.667 3.736 -0.2898 0.0523 0.6171 16577TIP3 H120630 6.199 3.654 3.718 -0.3319 -0.5684 1.2671 16577TIP3 H220631 6.335 3.648 3.652 -0.6096 -1.3443 0.7450 16578TIP3 OH220632 9.438 5.764 12.560 -0.1974 -0.8966 -0.2243 16578TIP3 H120633 9.521 5.799 12.527 0.0784 -0.0737 1.2338 16578TIP3 H220634 9.420 5.816 12.638 -2.1903 -0.9322 -0.6039 16579TIP3 OH220635 8.272 9.238 3.690 0.5250 -0.3877 0.0059 16579TIP3 H120636 8.243 9.171 3.751 -0.8002 -0.9091 -1.1490 16579TIP3 H220637 8.287 9.191 3.608 0.3132 0.5910 -0.6138 16580TIP3 OH220638 3.878 3.310 10.787 0.5843 0.2820 -0.2628 16580TIP3 H120639 3.832 3.236 10.826 -0.6941 2.1232 1.9893 16580TIP3 H220640 3.825 3.335 10.711 -0.0078 0.0130 0.0560 16581TIP3 OH220641 5.761 3.691 4.907 -0.5785 -0.2870 -0.1850 16581TIP3 H120642 5.669 3.717 4.895 -0.7752 -0.7790 0.2175 16581TIP3 H220643 5.809 3.745 4.845 -0.8692 1.6973 1.2118 16582TIP3 OH220644 4.084 2.418 13.477 -0.2484 -0.4141 0.0435 16582TIP3 H120645 4.095 2.488 13.413 -0.6774 -0.3234 0.0652 16582TIP3 H220646 4.038 2.459 13.550 -0.8114 -0.7934 -0.0859 16583TIP3 OH220647 0.216 11.953 14.449 -0.3919 0.9320 0.4170 16583TIP3 H120648 0.138 11.950 14.393 -0.3148 -0.9113 0.3653 16583TIP3 H220649 0.252 11.865 14.445 0.0374 0.9412 2.8048 16584TIP3 OH220650 0.296 8.561 4.963 0.0778 0.1325 -0.2464 16584TIP3 H120651 0.327 8.616 5.035 -0.3594 0.6852 -0.4730 16584TIP3 H220652 0.356 8.579 4.891 -0.3725 0.7039 -0.4805 16585TIP3 OH220653 8.923 11.750 1.985 -0.3723 -1.0619 0.1663 16585TIP3 H120654 8.829 11.733 1.986 -0.7957 0.6925 2.8713 16585TIP3 H220655 8.931 11.836 1.943 -0.0227 -0.9794 0.3992 16586TIP3 OH220656 3.032 3.974 0.050 -0.2420 0.0342 0.1049 16586TIP3 H120657 3.057 3.967 0.142 1.2069 0.0580 -0.2692 16586TIP3 H220658 3.107 4.016 0.008 -0.4809 -0.8726 -1.2703 16587TIP3 OH220659 2.443 5.146 11.980 -0.1234 -0.0248 0.4344 16587TIP3 H120660 2.423 5.052 11.976 0.9289 -0.2484 0.0476 16587TIP3 H220661 2.401 5.182 11.902 0.0656 -0.2997 0.2023 16588TIP3 OH220662 2.546 7.006 1.867 -0.2782 0.6366 0.6138 16588TIP3 H120663 2.609 6.965 1.808 1.7044 1.8571 1.7424 16588TIP3 H220664 2.472 7.031 1.811 -0.1638 -1.5576 -0.6222 16589TIP3 OH220665 11.657 5.972 12.846 0.2938 -0.0317 0.3030 16589TIP3 H120666 11.710 5.977 12.766 -0.5966 -0.4389 -0.3267 16589TIP3 H220667 11.647 6.063 12.874 -0.3519 0.2311 -0.7174 16590TIP3 OH220668 4.149 1.113 5.762 -0.2939 -0.3929 -0.6079 16590TIP3 H120669 4.110 1.028 5.782 -0.1529 -0.1377 0.8812 16590TIP3 H220670 4.242 1.102 5.783 -0.2983 0.1462 -0.2762 16591TIP3 OH220671 10.428 8.477 12.381 0.0016 0.4450 -0.0418 16591TIP3 H120672 10.437 8.565 12.345 0.0682 1.3858 2.0862 16591TIP3 H220673 10.350 8.482 12.437 0.4732 -0.5965 0.7430 16592TIP3 OH220674 1.924 9.821 3.020 -0.0423 0.1405 -0.2709 16592TIP3 H120675 1.904 9.901 3.068 -1.2168 0.2491 -0.9139 16592TIP3 H220676 1.872 9.753 3.063 -0.5939 0.1140 -0.9583 16593TIP3 OH220677 1.225 0.818 5.436 -0.1973 -0.6342 -0.3115 16593TIP3 H120678 1.211 0.906 5.401 0.7350 -0.3074 0.0871 16593TIP3 H220679 1.230 0.761 5.359 2.8486 0.2054 -0.8876 16594TIP3 OH220680 5.420 0.863 1.748 0.7663 0.4833 0.2037 16594TIP3 H120681 5.472 0.857 1.668 2.2705 1.1352 1.0790 16594TIP3 H220682 5.389 0.774 1.763 -0.7797 0.5954 -1.8350 16595TIP3 OH220683 8.831 3.397 14.240 -0.1049 -0.0410 -0.9487 16595TIP3 H120684 8.884 3.458 14.291 -0.8572 0.6164 -0.9242 16595TIP3 H220685 8.851 3.311 14.276 -0.4099 0.3809 0.2679 16596TIP3 OH220686 8.083 11.904 11.065 -0.2603 0.6885 -0.0069 16596TIP3 H120687 8.081 11.838 10.996 0.2055 2.0252 -1.3637 16596TIP3 H220688 8.123 11.860 11.140 0.0208 -0.5609 -0.8617 16597TIP3 OH220689 6.535 3.434 2.557 -0.2153 0.0681 -0.8658 16597TIP3 H120690 6.546 3.344 2.528 -1.6430 -0.5201 0.3135 16597TIP3 H220691 6.599 3.484 2.505 1.8214 -1.8303 -0.3607 16598TIP3 OH220692 4.438 1.076 5.656 0.0465 0.3160 -0.4778 16598TIP3 H120693 4.450 0.994 5.610 0.9971 -0.1184 0.4968 16598TIP3 H220694 4.481 1.063 5.741 1.5886 2.3147 -0.8620 16599TIP3 OH220695 2.286 8.855 5.420 0.2708 -0.8131 -0.3164 16599TIP3 H120696 2.344 8.837 5.346 -1.1776 -1.2154 -1.3994 16599TIP3 H220697 2.239 8.773 5.434 -1.5222 0.0870 -0.8336 16600TIP3 OH220698 5.958 10.604 14.771 0.4394 -0.2136 -0.4060 16600TIP3 H120699 5.934 10.694 14.794 0.5380 -0.2343 -0.2209 16600TIP3 H220700 5.877 10.565 14.739 0.1185 -0.4184 0.6340 16601TIP3 OH220701 12.108 4.051 1.703 0.5386 -0.0564 -0.4791 16601TIP3 H120702 12.095 4.146 1.693 1.6900 -0.0039 -1.7884 16601TIP3 H220703 12.049 4.012 1.638 -0.8555 -0.3250 0.9045 16602TIP3 OH220704 8.675 8.983 14.484 -0.0548 -0.2165 0.5833 16602TIP3 H120705 8.590 9.024 14.468 0.5976 0.2324 -2.4414 16602TIP3 H220706 8.657 8.889 14.486 -0.6306 -0.1307 -0.1529 16603TIP3 OH220707 10.485 10.077 0.458 -0.2223 0.2716 -0.4280 16603TIP3 H120708 10.580 10.093 0.453 -0.3234 1.6812 1.2944 16603TIP3 H220709 10.477 10.002 0.517 -0.1791 0.1489 -0.5772 16604TIP3 OH220710 5.632 0.786 9.122 0.5401 -0.1593 0.2251 16604TIP3 H120711 5.559 0.778 9.060 1.7535 1.4184 -1.5048 16604TIP3 H220712 5.709 0.759 9.072 1.3367 -0.6363 1.6515 16605TIP3 OH220713 1.820 3.082 10.060 -0.5129 -0.2817 0.4221 16605TIP3 H120714 1.759 3.099 9.988 0.9794 -1.8511 -1.3204 16605TIP3 H220715 1.906 3.080 10.018 0.5156 -0.1855 2.4563 16606TIP3 OH220716 2.666 0.352 9.837 -0.8059 0.3218 -0.1081 16606TIP3 H120717 2.679 0.446 9.827 1.1523 0.2287 0.9822 16606TIP3 H220718 2.696 0.315 9.753 0.9312 0.5364 0.3774 16607TIP3 OH220719 7.991 3.327 15.435 -0.5213 0.2117 0.4550 16607TIP3 H120720 8.069 3.383 15.429 -0.1429 -0.3378 0.1635 16607TIP3 H220721 7.931 3.362 15.369 0.0517 -0.2412 -0.3269 16608TIP3 OH220722 1.603 8.960 0.944 0.1914 0.2898 0.0131 16608TIP3 H120723 1.539 9.029 0.964 -1.1189 -0.4664 -1.3470 16608TIP3 H220724 1.611 8.962 0.848 -1.3142 -2.5876 -0.3037 16609TIP3 OH220725 10.566 10.881 1.831 0.4726 -0.6260 0.1439 16609TIP3 H120726 10.567 10.970 1.795 -0.1817 -0.8597 -0.4726 16609TIP3 H220727 10.569 10.825 1.754 0.8717 -1.1412 0.5321 16610TIP3 OH220728 2.879 3.276 1.474 0.2844 -0.3517 -0.3084 16610TIP3 H120729 2.905 3.294 1.384 1.8540 -0.9364 -0.0122 16610TIP3 H220730 2.828 3.195 1.469 -0.5247 0.1763 -0.7753 16611TIP3 OH220731 0.171 4.687 13.124 0.2931 0.2859 -0.1034 16611TIP3 H120732 0.105 4.703 13.057 0.9266 0.7575 -0.6306 16611TIP3 H220733 0.210 4.773 13.139 0.2517 0.1612 0.7775 16612TIP3 OH220734 3.840 9.811 13.306 0.1375 0.6719 0.0676 16612TIP3 H120735 3.794 9.795 13.389 -0.6020 0.7591 -0.3182 16612TIP3 H220736 3.809 9.742 13.248 1.3153 0.0840 0.1107 16613TIP3 OH220737 0.115 5.647 0.735 0.1889 0.0025 -0.3111 16613TIP3 H120738 0.137 5.571 0.789 -4.9293 -1.0281 0.7835 16613TIP3 H220739 0.116 5.721 0.797 -0.0347 -0.1448 -0.1312 16614TIP3 OH220740 4.185 0.799 11.698 0.0125 -0.8720 -0.1545 16614TIP3 H120741 4.276 0.782 11.723 0.3655 -0.4549 -1.1120 16614TIP3 H220742 4.178 0.894 11.697 -1.2039 -0.8516 2.5342 16615TIP3 OH220743 7.075 7.775 12.533 -0.7578 0.1703 -0.6305 16615TIP3 H120744 7.103 7.844 12.592 -1.0305 0.8166 -1.2358 16615TIP3 H220745 6.979 7.779 12.535 -0.7918 -0.7394 -0.0458 16616TIP3 OH220746 7.916 9.943 11.270 -0.6753 1.1441 -0.3430 16616TIP3 H120747 7.872 9.938 11.186 -0.0285 0.0782 -0.6265 16616TIP3 H220748 7.855 9.902 11.332 0.6720 -2.2619 -1.0746 16617TIP3 OH220749 3.962 2.517 4.952 0.2342 -0.0151 -0.1115 16617TIP3 H120750 4.056 2.530 4.966 0.3295 -1.7406 1.2613 16617TIP3 H220751 3.957 2.443 4.891 -0.2179 -0.3213 0.2865 16618TIP3 OH220752 9.534 3.739 2.042 0.0004 0.2156 -0.2247 16618TIP3 H120753 9.589 3.799 1.992 0.5748 0.8798 1.1434 16618TIP3 H220754 9.538 3.772 2.132 -1.0080 -0.9194 0.2704 16619TIP3 OH220755 3.699 2.948 2.345 0.4451 0.7891 -0.0386 16619TIP3 H120756 3.780 2.970 2.391 1.4207 -1.4793 -0.5378 16619TIP3 H220757 3.640 3.021 2.364 2.7367 2.7683 -0.0487 16620TIP3 OH220758 1.955 11.216 10.607 -0.3587 0.0609 0.2556 16620TIP3 H120759 1.962 11.154 10.535 -0.8636 -0.4305 0.6174 16620TIP3 H220760 1.947 11.161 10.685 -0.6667 0.5830 0.5992 16621TIP3 OH220761 0.857 7.197 1.352 -0.2559 -0.0221 0.2280 16621TIP3 H120762 0.903 7.217 1.433 1.2075 0.5782 -0.7053 16621TIP3 H220763 0.842 7.282 1.311 -0.2493 -0.3607 -0.4996 16622TIP3 OH220764 0.570 3.413 2.371 -0.3767 -0.0586 -0.2238 16622TIP3 H120765 0.656 3.454 2.367 1.1155 -2.9262 0.0209 16622TIP3 H220766 0.526 3.458 2.443 0.8599 1.4715 -0.3592 16623TIP3 OH220767 11.643 2.207 14.469 -0.0934 -0.3771 0.4823 16623TIP3 H120768 11.549 2.215 14.454 0.1118 -1.6088 -1.9358 16623TIP3 H220769 11.683 2.259 14.398 1.1155 1.5755 2.4547 16624TIP3 OH220770 2.752 0.151 10.886 -0.2739 0.1310 -0.3889 16624TIP3 H120771 2.742 0.070 10.935 1.3563 -0.5648 -1.1406 16624TIP3 H220772 2.662 0.177 10.865 -0.9585 -0.2414 1.7643 16625TIP3 OH220773 2.515 9.277 13.753 -0.0948 -0.0016 -0.5279 16625TIP3 H120774 2.604 9.311 13.741 0.4300 0.1021 2.7844 16625TIP3 H220775 2.524 9.182 13.740 0.6535 -0.0659 0.3441 16626TIP3 OH220776 0.287 0.047 9.733 0.3648 -0.1943 -0.0450 16626TIP3 H120777 0.266 12.104 9.798 -0.0831 -0.3155 -0.3105 16626TIP3 H220778 0.266 0.007 9.649 0.1560 0.2528 -0.2127 16627TIP3 OH220779 3.531 8.767 10.841 -0.0162 -0.1125 -0.1304 16627TIP3 H120780 3.587 8.739 10.770 -1.9754 -0.7223 -1.5052 16627TIP3 H220781 3.551 8.707 10.913 2.8092 1.2212 0.3396 16628TIP3 OH220782 2.053 1.508 11.898 -0.4199 1.0773 -0.1754 16628TIP3 H120783 2.096 1.424 11.884 -2.7089 -0.0225 -1.1096 16628TIP3 H220784 2.082 1.536 11.985 -0.9598 -1.5506 0.9422 16629TIP3 OH220785 2.201 9.804 0.792 0.2669 0.4471 -0.7904 16629TIP3 H120786 2.295 9.785 0.788 0.8417 3.1380 -1.8233 16629TIP3 H220787 2.193 9.896 0.767 -2.6090 0.5030 -0.0601 16630TIP3 OH220788 10.650 10.884 12.138 1.0126 -0.1852 0.1451 16630TIP3 H120789 10.584 10.855 12.075 1.3457 -0.8443 0.0898 16630TIP3 H220790 10.624 10.973 12.161 -0.4181 -0.7509 0.8227 16631TIP3 OH220791 1.135 6.127 13.912 -0.3879 0.2247 0.6120 16631TIP3 H120792 1.223 6.152 13.882 -0.4826 0.2058 0.3153 16631TIP3 H220793 1.077 6.186 13.864 -0.6565 -0.9216 -0.5008 16632TIP3 OH220794 8.071 9.992 0.740 0.6577 0.5059 0.4072 16632TIP3 H120795 8.070 9.902 0.772 0.7757 0.7554 1.1148 16632TIP3 H220796 8.117 10.042 0.807 3.1602 0.6149 -1.2510 16633TIP3 OH220797 3.331 9.916 4.909 0.2261 0.1517 0.4046 16633TIP3 H120798 3.388 9.894 4.835 -0.9986 -0.5501 -0.3625 16633TIP3 H220799 3.313 9.831 4.951 -0.8927 0.2374 0.1374 16634TIP3 OH220800 7.230 3.122 4.637 0.3068 0.2737 0.0927 16634TIP3 H120801 7.230 3.027 4.627 -1.5393 0.3628 -1.1551 16634TIP3 H220802 7.168 3.153 4.572 2.2210 2.5152 -0.8199 16635TIP3 OH220803 9.761 11.812 4.615 0.4481 0.0373 0.2041 16635TIP3 H120804 9.843 11.763 4.612 0.1396 -0.4597 -2.2225 16635TIP3 H220805 9.695 11.750 4.583 -0.3257 1.3228 -0.8008 16636TIP3 OH220806 2.876 7.734 11.121 0.2569 0.0881 0.4160 16636TIP3 H120807 2.902 7.796 11.053 -0.8960 1.2471 0.9760 16636TIP3 H220808 2.955 7.685 11.142 0.5237 -0.7359 -2.1672 16637TIP3 OH220809 8.106 5.142 2.669 -0.2688 -0.2342 -0.1651 16637TIP3 H120810 8.111 5.078 2.740 3.5402 0.2002 0.2043 16637TIP3 H220811 8.185 5.126 2.618 -1.5145 1.2729 -2.7309 16638TIP3 OH220812 2.427 5.910 12.351 -0.6380 -0.5977 1.0303 16638TIP3 H120813 2.424 6.005 12.357 -0.7482 -0.4078 -1.1427 16638TIP3 H220814 2.390 5.879 12.434 -0.0077 1.2231 2.0403 16639TIP3 OH220815 5.381 11.040 11.099 -0.0647 0.2179 -0.1904 16639TIP3 H120816 5.317 10.971 11.115 0.1474 -0.4726 -2.0787 16639TIP3 H220817 5.466 10.995 11.100 0.2247 0.7571 0.1829 16640TIP3 OH220818 4.099 3.122 11.528 0.6900 0.0238 0.0846 16640TIP3 H120819 4.097 3.205 11.575 0.1727 1.2561 -1.9939 16640TIP3 H220820 4.184 3.084 11.550 0.6988 0.8016 1.5316 16641TIP3 OH220821 8.381 3.225 2.604 0.0439 0.2594 -0.3295 16641TIP3 H120822 8.463 3.182 2.630 0.4972 0.7946 -0.8562 16641TIP3 H220823 8.356 3.181 2.522 1.3732 2.0317 -1.7710 16642TIP3 OH220824 2.157 6.510 14.771 -0.3743 -0.0407 0.5535 16642TIP3 H120825 2.152 6.603 14.793 0.5804 0.2460 -0.3793 16642TIP3 H220826 2.218 6.473 14.835 1.2735 0.5102 -0.6391 16643TIP3 OH220827 11.619 7.077 0.190 -0.1848 0.4573 -0.3357 16643TIP3 H120828 11.615 7.025 0.110 -1.0098 -0.4856 0.2932 16643TIP3 H220829 11.599 7.015 0.260 -0.2427 1.4273 0.5352 16644TIP3 OH220830 6.609 10.357 15.074 0.1842 0.1506 -0.1476 16644TIP3 H120831 6.616 10.263 15.057 1.0256 0.2536 -0.4085 16644TIP3 H220832 6.541 10.387 15.014 -1.2903 -0.5654 1.0930 16645TIP3 OH220833 2.079 5.190 11.768 0.3072 0.5304 -0.5991 16645TIP3 H120834 2.071 5.108 11.816 2.7951 1.9437 2.5551 16645TIP3 H220835 2.015 5.248 11.810 2.5539 1.8015 1.2785 16646TIP3 OH220836 4.388 1.650 13.105 0.0366 0.4293 -0.0249 16646TIP3 H120837 4.359 1.741 13.105 -0.7421 0.1954 -0.2729 16646TIP3 H220838 4.390 1.625 13.197 1.6245 1.1016 0.1424 16647TIP3 OH220839 2.625 2.606 14.714 0.2983 0.2113 0.2980 16647TIP3 H120840 2.542 2.567 14.687 1.2571 -1.3171 -0.5535 16647TIP3 H220841 2.602 2.697 14.735 -1.6893 -0.3360 0.7358 16648TIP3 OH220842 7.796 0.486 10.097 -0.1698 0.4369 0.6288 16648TIP3 H120843 7.716 0.481 10.044 -0.3343 -4.5706 0.8718 16648TIP3 H220844 7.863 0.515 10.035 -1.4829 1.1859 -0.5099 16649TIP3 OH220845 8.539 3.848 12.955 -0.5219 -0.5092 -0.0308 16649TIP3 H120846 8.607 3.914 12.969 -2.0139 1.0415 0.1539 16649TIP3 H220847 8.493 3.843 13.038 -1.1899 -0.9053 -0.4189 16650TIP3 OH220848 10.763 8.057 6.145 0.0561 -0.5676 0.5704 16650TIP3 H120849 10.737 7.965 6.148 -0.8452 -0.5101 -2.1565 16650TIP3 H220850 10.852 8.056 6.109 -0.0776 -0.3829 0.2272 16651TIP3 OH220851 0.323 3.593 11.373 0.2373 0.2952 0.0478 16651TIP3 H120852 0.397 3.651 11.391 -1.3340 2.2525 0.6824 16651TIP3 H220853 0.256 3.652 11.336 -0.6636 -1.5742 -1.4522 16652TIP3 OH220854 3.258 4.399 0.238 -0.0313 0.1629 0.3106 16652TIP3 H120855 3.352 4.414 0.228 0.0335 -0.2538 0.3000 16652TIP3 H220856 3.242 4.316 0.194 -0.4790 0.4360 -0.0449 16653TIP3 OH220857 4.193 2.872 15.362 0.1072 0.0387 -0.0306 16653TIP3 H120858 4.288 2.858 15.357 0.2498 1.0878 -0.7718 16653TIP3 H220859 4.156 2.800 15.312 0.7136 1.2353 -2.3586 16654TIP3 OH220860 10.908 4.279 4.141 -0.0008 0.4694 0.1463 16654TIP3 H120861 10.877 4.305 4.054 -2.7132 -2.8143 -0.0912 16654TIP3 H220862 10.999 4.253 4.127 -0.0979 0.8583 -1.4935 16655TIP3 OH220863 11.424 11.388 11.973 -0.0915 0.0012 -0.2339 16655TIP3 H120864 11.381 11.473 11.974 1.4841 0.8548 -0.9467 16655TIP3 H220865 11.419 11.357 12.063 -0.4444 0.9782 0.0982 16656TIP3 OH220866 9.879 1.865 10.061 0.3540 0.0384 0.5630 16656TIP3 H120867 9.952 1.925 10.050 0.1225 0.2986 0.4097 16656TIP3 H220868 9.804 1.911 10.022 0.2857 -0.5731 -0.0493 16657TIP3 OH220869 2.830 11.751 11.072 0.4984 0.5220 -0.4204 16657TIP3 H120870 2.742 11.716 11.066 0.2665 1.0219 -0.0298 16657TIP3 H220871 2.886 11.685 11.031 -0.1629 0.6494 -1.5563 16658TIP3 OH220872 0.929 5.527 0.555 0.0306 -0.1120 0.0860 16658TIP3 H120873 1.023 5.520 0.575 0.5723 0.5776 -1.9496 16658TIP3 H220874 0.926 5.569 0.469 -2.0997 -1.7725 -0.7366 16659TIP3 OH220875 6.325 8.682 11.941 -0.3457 0.2707 0.1325 16659TIP3 H120876 6.404 8.718 11.980 -1.2424 2.8661 -0.2397 16659TIP3 H220877 6.263 8.674 12.014 0.3473 -2.4148 0.5601 16660TIP3 OH220878 0.083 4.860 11.799 0.3644 -0.8479 0.4761 16660TIP3 H120879 0.021 4.897 11.862 0.7632 -1.5680 1.3102 16660TIP3 H220880 0.076 4.917 11.722 -2.8704 -2.0796 -0.3062 16661TIP3 OH220881 9.052 6.399 15.339 0.4586 0.2457 0.1106 16661TIP3 H120882 8.982 6.463 15.356 0.7088 0.3233 0.8993 16661TIP3 H220883 9.050 6.341 15.414 1.4753 0.4662 0.3223 16662TIP3 OH220884 1.508 5.185 3.079 -0.8856 0.2981 -0.1617 16662TIP3 H120885 1.579 5.134 3.117 1.3381 0.2494 -3.9379 16662TIP3 H220886 1.453 5.121 3.034 -0.2225 0.8163 -1.7553 16663TIP3 OH220887 6.190 2.283 3.888 -0.1184 -0.0091 -0.0211 16663TIP3 H120888 6.270 2.231 3.876 -0.2416 -0.3372 0.5266 16663TIP3 H220889 6.126 2.220 3.923 -0.4979 0.3445 -0.0726 16664TIP3 OH220890 7.968 6.216 4.290 0.4070 -0.0963 0.0428 16664TIP3 H120891 8.021 6.164 4.351 -0.1109 0.6090 1.1248 16664TIP3 H220892 7.999 6.190 4.203 0.0572 -2.3531 0.5122 16665TIP3 OH220893 3.253 7.296 1.461 -0.4167 -0.0124 0.3758 16665TIP3 H120894 3.256 7.351 1.383 -0.3316 0.6259 0.8236 16665TIP3 H220895 3.285 7.211 1.431 -3.0446 -0.6661 -0.9904 16666TIP3 OH220896 0.465 9.742 4.377 0.0964 -0.0189 -0.1035 16666TIP3 H120897 0.536 9.804 4.359 0.1042 -0.0356 -0.1318 16666TIP3 H220898 0.472 9.677 4.307 -0.9553 0.8433 -1.0394 16667TIP3 OH220899 11.304 9.042 4.623 0.5125 0.3712 -0.1792 16667TIP3 H120900 11.295 9.035 4.528 0.3804 0.6799 -0.1927 16667TIP3 H220901 11.217 9.021 4.657 0.4630 0.6115 -0.1500 16668TIP3 OH220902 7.265 11.564 10.220 -0.0410 0.0448 0.2910 16668TIP3 H120903 7.270 11.578 10.125 -0.3757 1.8844 0.4987 16668TIP3 H220904 7.172 11.573 10.240 0.2346 1.7449 1.0192 16669TIP3 OH220905 11.021 3.644 11.761 0.4696 -0.1680 0.9254 16669TIP3 H120906 11.094 3.699 11.791 -0.5143 0.7584 1.7225 16669TIP3 H220907 10.959 3.706 11.721 0.3439 -1.0047 -0.2557 16670TIP3 OH220908 0.205 9.078 10.299 -0.1728 0.0258 -0.5290 16670TIP3 H120909 0.272 9.147 10.301 -1.6778 1.6613 -2.4164 16670TIP3 H220910 0.190 9.061 10.207 -2.1871 -0.4184 -0.1739 16671TIP3 OH220911 11.212 7.308 13.981 -0.1225 -0.5276 0.4262 16671TIP3 H120912 11.191 7.214 13.978 -0.3052 -0.4849 0.3510 16671TIP3 H220913 11.269 7.322 13.905 -0.6197 -0.4514 0.0640 16672TIP3 OH220914 11.219 10.951 0.310 0.1867 0.1280 -0.1730 16672TIP3 H120915 11.211 11.021 0.245 -1.8996 0.7482 0.6805 16672TIP3 H220916 11.236 10.872 0.258 -1.6783 0.5666 -1.5390 16673TIP3 OH220917 2.961 1.209 9.348 -0.4474 -0.1504 0.3597 16673TIP3 H120918 2.917 1.274 9.294 -0.8285 -1.1979 -0.6533 16673TIP3 H220919 3.047 1.198 9.306 -1.0405 -1.5545 -0.6053 16674TIP3 OH220920 1.457 3.314 2.181 0.1635 0.4696 0.2585 16674TIP3 H120921 1.388 3.267 2.227 0.4436 -0.8975 -0.6656 16674TIP3 H220922 1.485 3.382 2.243 -0.7277 -0.1308 1.3619 16675TIP3 OH220923 1.697 3.160 14.820 -0.5749 -0.7758 -0.1905 16675TIP3 H120924 1.687 3.196 14.732 -0.1777 1.6540 0.6748 16675TIP3 H220925 1.771 3.208 14.858 0.4302 -2.9989 0.9266 16676TIP3 OH220926 2.601 11.100 9.432 0.6710 0.2957 -0.0904 16676TIP3 H120927 2.582 11.159 9.359 -0.8797 -1.6334 -1.3234 16676TIP3 H220928 2.635 11.021 9.391 2.4003 0.1518 1.5056 16677TIP3 OH220929 10.502 9.565 0.379 0.2385 0.1946 0.6832 16677TIP3 H120930 10.407 9.571 0.380 0.1695 -0.4099 -0.3714 16677TIP3 H220931 10.532 9.645 0.421 -0.7405 -0.1393 2.0662 16678TIP3 OH220932 7.445 3.576 10.108 -0.2600 0.4468 0.2056 16678TIP3 H120933 7.477 3.528 10.032 1.9881 1.9468 0.0912 16678TIP3 H220934 7.472 3.523 10.183 -0.4760 0.0664 0.0156 16679TIP3 OH220935 2.015 0.369 6.762 0.7592 0.4064 -0.4021 16679TIP3 H120936 2.057 0.318 6.693 2.5288 0.2415 0.7571 16679TIP3 H220937 1.988 0.305 6.827 -0.6626 0.5933 -0.7577 16680TIP3 OH220938 2.734 6.144 0.511 0.0782 0.5707 -0.2012 16680TIP3 H120939 2.747 6.198 0.433 -0.5131 1.0433 0.0181 16680TIP3 H220940 2.639 6.140 0.522 0.1649 2.2443 1.6689 16681TIP3 OH220941 9.758 1.065 14.338 0.4219 0.3139 -0.2597 16681TIP3 H120942 9.727 1.106 14.419 -2.8866 -0.6307 -0.9027 16681TIP3 H220943 9.725 1.120 14.268 0.2756 -0.7038 -1.0268 16682TIP3 OH220944 0.782 10.294 1.156 -0.0893 0.3903 -0.3688 16682TIP3 H120945 0.837 10.313 1.232 0.9556 0.3158 -1.0779 16682TIP3 H220946 0.844 10.272 1.086 -1.0610 -0.6581 -0.9476 16683TIP3 OH220947 9.037 5.007 8.768 0.0919 -0.3751 -0.0952 16683TIP3 H120948 9.004 4.961 8.691 -1.0410 -1.3310 0.9432 16683TIP3 H220949 9.026 4.946 8.840 -0.9755 1.2916 1.2456 16684TIP3 OH220950 1.425 2.149 1.080 -0.2151 0.4941 -0.6439 16684TIP3 H120951 1.425 2.178 1.171 -0.0199 0.3561 -0.5974 16684TIP3 H220952 1.337 2.167 1.048 -0.7490 -0.7962 0.0066 16685TIP3 OH220953 9.058 5.791 10.587 0.3429 0.3999 -0.3305 16685TIP3 H120954 9.127 5.733 10.620 0.3462 0.1166 -0.8290 16685TIP3 H220955 9.081 5.877 10.622 0.8244 0.2641 -0.3007 16686TIP3 OH220956 11.144 11.718 0.911 0.3856 0.2031 0.2259 16686TIP3 H120957 11.075 11.670 0.865 0.4651 -0.4219 0.7604 16686TIP3 H220958 11.222 11.704 0.858 0.4938 -0.5830 0.5930 16687TIP3 OH220959 12.052 10.357 4.576 -0.6745 -0.1757 0.0276 16687TIP3 H120960 12.110 10.420 4.618 0.4055 0.3467 -2.1101 16687TIP3 H220961 11.964 10.394 4.586 -0.6110 -0.4732 2.4051 16688TIP3 OH220962 1.291 8.541 15.208 0.2662 -0.6762 -0.0915 16688TIP3 H120963 1.284 8.494 15.291 1.5670 0.6947 0.8434 16688TIP3 H220964 1.206 8.582 15.197 -0.3714 -1.9718 -0.1475 16689TIP3 OH220965 1.730 6.095 5.135 0.0975 -0.4776 0.0860 16689TIP3 H120966 1.779 6.176 5.120 1.5121 -1.5451 -1.4550 16689TIP3 H220967 1.639 6.123 5.142 0.5747 1.2601 -0.0739 16690TIP3 OH220968 3.658 12.001 15.099 -0.2690 -0.4012 0.2167 16690TIP3 H120969 3.645 12.000 15.194 -0.7174 4.5434 0.4505 16690TIP3 H220970 3.577 12.039 15.064 -0.4592 -2.8431 -2.3473 16691TIP3 OH220971 6.259 1.908 0.246 -0.8035 -0.3729 -0.0030 16691TIP3 H120972 6.294 1.893 0.334 -1.2644 -0.8456 0.1054 16691TIP3 H220973 6.334 1.894 0.188 0.0795 2.1537 0.4194 16692TIP3 OH220974 7.552 3.389 3.267 -0.4973 0.1638 0.6254 16692TIP3 H120975 7.565 3.386 3.172 0.6507 0.9396 0.7400 16692TIP3 H220976 7.544 3.297 3.293 -1.1615 -0.0379 -0.2583 16693TIP3 OH220977 4.630 0.961 0.008 0.3647 -0.1956 0.4191 16693TIP3 H120978 4.554 1.019 15.459 0.8853 0.4831 0.2895 16693TIP3 H220979 4.690 1.010 0.065 0.5654 -0.8682 0.7937 16694TIP3 OH220980 9.061 4.904 10.294 -0.4641 -0.2525 -0.4613 16694TIP3 H120981 9.141 4.888 10.343 -1.1167 -1.0409 0.3828 16694TIP3 H220982 8.991 4.865 10.347 -1.5742 1.4445 -0.5948 16695TIP3 OH220983 3.475 2.491 15.407 -0.0383 0.5027 -0.1339 16695TIP3 H120984 3.547 2.438 15.371 0.2889 0.8243 0.0423 16695TIP3 H220985 3.410 2.426 15.435 0.4677 0.1728 0.3163 16696TIP3 OH220986 10.376 4.774 9.432 -0.0388 -0.0111 0.0648 16696TIP3 H120987 10.463 4.736 9.442 0.0394 -0.3431 -1.4987 16696TIP3 H220988 10.320 4.700 9.409 -0.6002 0.3022 0.4020 16697TIP3 OH220989 6.837 3.660 10.983 0.0680 0.4791 -0.1229 16697TIP3 H120990 6.928 3.665 10.955 -0.4190 1.5970 -1.6569 16697TIP3 H220991 6.797 3.598 10.922 -0.0229 -0.7264 1.1269 16698TIP3 OH220992 0.356 8.814 4.118 -0.3687 0.1704 0.5000 16698TIP3 H120993 0.348 8.893 4.172 -2.1767 -0.3083 1.0317 16698TIP3 H220994 0.270 8.772 4.126 1.1759 -2.9869 2.0305 16699TIP3 OH220995 1.184 10.702 12.261 0.6422 -0.2891 0.7608 16699TIP3 H120996 1.278 10.690 12.274 0.8110 -0.1362 -0.2916 16699TIP3 H220997 1.156 10.627 12.210 0.5096 0.4772 -0.3297 16700TIP3 OH220998 4.433 9.413 12.646 -0.7157 -0.1529 -0.1129 16700TIP3 H120999 4.379 9.484 12.681 1.2847 2.1888 -1.4995 16700TIP3 H221000 4.381 9.375 12.576 -1.7635 0.0168 0.5566 16701TIP3 OH221001 1.138 2.002 11.381 -0.1447 -0.2371 -0.3955 16701TIP3 H121002 1.120 2.059 11.456 -1.1097 0.3743 -1.0649 16701TIP3 H221003 1.064 2.017 11.322 1.7980 1.2325 -2.6262 16702TIP3 OH221004 2.114 1.940 3.189 -0.6754 -0.4458 0.6495 16702TIP3 H121005 2.068 1.951 3.105 -1.5320 1.0041 1.2673 16702TIP3 H221006 2.156 1.854 3.182 1.6209 0.7576 -2.3729 16703TIP3 OH221007 4.891 2.949 10.529 0.1966 0.0788 0.3163 16703TIP3 H121008 4.947 2.912 10.597 -0.2856 -0.6953 0.3015 16703TIP3 H221009 4.826 3.001 10.577 -1.8721 -2.6802 0.7376 16704TIP3 OH221010 4.683 5.607 12.522 0.3083 -0.2425 -0.1367 16704TIP3 H121011 4.707 5.650 12.604 0.9763 1.1277 -1.0148 16704TIP3 H221012 4.756 5.549 12.503 0.5495 0.0807 -0.1976 16705TIP3 OH221013 4.504 2.760 1.315 0.5089 -0.2885 -0.6399 16705TIP3 H121014 4.409 2.758 1.317 0.5124 -0.8003 1.7381 16705TIP3 H221015 4.527 2.851 1.336 0.4960 -0.5546 0.6515 16706TIP3 OH221016 5.012 5.494 5.629 0.0876 -0.0148 0.4164 16706TIP3 H121017 5.041 5.422 5.574 0.6363 0.2867 0.3027 16706TIP3 H221018 5.046 5.473 5.716 1.6062 0.8731 0.0619 16707TIP3 OH221019 10.895 11.112 12.026 0.1107 -0.2081 0.3719 16707TIP3 H121020 10.990 11.105 12.018 0.1952 1.3820 -0.4717 16707TIP3 H221021 10.881 11.171 12.099 -0.2673 -1.0678 1.0095 16708TIP3 OH221022 11.764 0.277 0.372 -0.3763 0.1219 -0.0488 16708TIP3 H121023 11.690 0.261 0.314 1.2009 1.5326 -2.6245 16708TIP3 H221024 11.798 0.190 0.392 -1.1510 -0.4107 -0.9668 16709TIP3 OH221025 4.260 4.904 11.747 0.1132 -0.1478 -0.7515 16709TIP3 H121026 4.235 4.843 11.817 0.7646 -2.6423 -2.5553 16709TIP3 H221027 4.302 4.977 11.793 -0.4837 -1.1459 1.5232 16710TIP3 OH221028 1.297 3.489 5.287 -0.2977 -0.2594 0.4401 16710TIP3 H121029 1.287 3.411 5.232 1.8994 -0.3138 0.0353 16710TIP3 H221030 1.355 3.546 5.238 -1.0832 1.2395 1.1801 16711TIP3 OH221031 3.660 7.627 0.751 0.1390 -0.3218 -1.1344 16711TIP3 H121032 3.718 7.602 0.823 -1.6315 -0.0409 0.4555 16711TIP3 H221033 3.580 7.577 0.766 -0.5603 0.3436 -2.4775 16712TIP3 OH221034 7.192 10.186 4.253 0.4063 0.3257 0.0540 16712TIP3 H121035 7.136 10.125 4.206 1.8056 0.4290 -1.8987 16712TIP3 H221036 7.161 10.183 4.343 -1.7045 -0.7312 -0.6431 16713TIP3 OH221037 9.194 1.949 14.099 0.0965 -0.8785 -0.2652 16713TIP3 H121038 9.127 1.926 14.165 0.4439 -2.7555 -0.5167 16713TIP3 H221039 9.203 1.870 14.046 0.6112 0.2491 -1.9160 16714TIP3 OH221040 2.994 4.118 4.796 0.1291 -0.2737 0.3324 16714TIP3 H121041 3.028 4.097 4.883 2.4924 -0.4793 -0.5588 16714TIP3 H221042 2.963 4.208 4.803 -0.4284 -0.5467 1.5657 16715TIP3 OH221043 8.154 4.138 12.299 0.1864 -0.3537 0.0122 16715TIP3 H121044 8.224 4.182 12.251 0.6789 -2.8912 -1.8150 16715TIP3 H221045 8.094 4.208 12.325 1.9618 1.5621 -0.8662 16716TIP3 OH221046 10.376 8.869 13.749 0.8423 -0.3936 -0.6031 16716TIP3 H121047 10.291 8.906 13.725 1.7665 3.3573 1.1423 16716TIP3 H221048 10.365 8.842 13.840 1.0474 -1.7096 -0.9502 16717TIP3 OH221049 5.174 3.196 0.342 -0.1722 0.1302 0.3094 16717TIP3 H121050 5.216 3.124 0.389 -0.2649 -0.0625 0.0981 16717TIP3 H221051 5.191 3.178 0.250 -3.6262 -1.9216 -0.1206 16718TIP3 OH221052 0.041 8.915 1.542 -0.8784 -0.0235 -0.0326 16718TIP3 H121053 0.033 8.969 1.463 -0.8890 -1.3567 -0.9840 16718TIP3 H221054 0.130 8.881 1.538 -0.6707 0.3883 0.8833 16719TIP3 OH221055 1.211 8.443 1.806 -0.2982 -0.0402 0.1684 16719TIP3 H121056 1.154 8.438 1.882 0.4829 2.1993 0.9827 16719TIP3 H221057 1.209 8.355 1.769 1.0893 -1.9484 4.0904 16720TIP3 OH221058 11.069 1.663 13.507 0.5281 -0.2718 0.0554 16720TIP3 H121059 11.161 1.688 13.494 0.4229 -0.1188 -0.4288 16720TIP3 H221060 11.031 1.665 13.419 0.4893 -2.0754 -0.0179 16721TIP3 OH221061 0.220 2.804 11.157 -0.7059 -0.7374 0.4299 16721TIP3 H121062 0.160 2.860 11.206 -0.4965 -0.2471 0.1292 16721TIP3 H221063 0.301 2.804 11.208 0.4754 2.0039 -1.2328 16722TIP3 OH221064 10.784 5.836 13.275 -0.9838 0.0098 -0.1705 16722TIP3 H121065 10.735 5.918 13.266 -3.5121 -1.4973 -1.1338 16722TIP3 H221066 10.773 5.792 13.191 2.1576 -0.4568 -0.4565 16723TIP3 OH221067 0.452 0.449 0.953 -0.7039 0.4096 -0.9980 16723TIP3 H121068 0.447 0.378 1.017 -0.3613 -1.0841 -2.5413 16723TIP3 H221069 0.376 0.504 0.973 -0.7647 -0.1592 0.4823 16724TIP3 OH221070 5.315 11.356 3.249 -0.7592 -0.3514 -0.7301 16724TIP3 H121071 5.307 11.445 3.216 1.8602 1.1546 2.2011 16724TIP3 H221072 5.409 11.338 3.250 -1.1284 -2.6218 0.0497 16725TIP3 OH221073 6.005 2.896 3.959 0.2057 0.1978 -0.3757 16725TIP3 H121074 6.036 2.955 3.890 0.5664 -1.5399 -1.7713 16725TIP3 H221075 5.918 2.929 3.981 0.6723 1.6630 -0.5805 16726TIP3 OH221076 1.241 2.601 4.158 0.3127 -0.4344 -0.5775 16726TIP3 H121077 1.179 2.666 4.126 0.0356 -0.8930 -0.9780 16726TIP3 H221078 1.312 2.603 4.094 0.3601 -0.4429 -0.5250 16727TIP3 OH221079 7.800 3.753 11.754 -0.2836 0.0434 -0.4013 16727TIP3 H121080 7.760 3.764 11.668 1.7888 2.3553 -1.1797 16727TIP3 H221081 7.726 3.737 11.813 -1.6870 -3.0012 -2.6836 16728TIP3 OH221082 0.352 2.286 12.821 0.1334 0.1544 0.3942 16728TIP3 H121083 0.300 2.221 12.774 0.1010 -0.2078 0.9324 16728TIP3 H221084 0.441 2.252 12.819 0.3301 0.6763 -0.3519 16729TIP3 OH221085 6.599 11.493 15.335 0.5602 -0.0027 -0.1686 16729TIP3 H121086 6.679 11.469 15.288 1.9212 1.1274 1.4726 16729TIP3 H221087 6.571 11.575 15.293 0.8715 0.1624 -0.0573 16730TIP3 OH221088 9.427 1.173 0.681 0.0393 0.1580 -0.1630 16730TIP3 H121089 9.339 1.141 0.700 -0.5509 1.9889 0.4393 16730TIP3 H221090 9.463 1.197 0.766 0.5043 0.8874 -0.5515 16731TIP3 OH221091 6.705 1.767 2.424 0.2133 -0.3330 0.1795 16731TIP3 H121092 6.759 1.779 2.346 1.1591 0.9065 0.9770 16731TIP3 H221093 6.708 1.852 2.468 -0.1757 -1.0408 1.6388 16732TIP3 OH221094 10.309 3.303 3.819 -0.3539 0.0661 -0.2304 16732TIP3 H121095 10.266 3.367 3.762 -0.8673 0.0825 0.1621 16732TIP3 H221096 10.239 3.273 3.878 0.2480 0.3289 0.6314 16733TIP3 OH221097 9.763 5.563 0.086 0.1480 -0.0964 -0.0114 16733TIP3 H121098 9.741 5.637 0.142 0.3581 -0.1692 0.1686 16733TIP3 H221099 9.737 5.590 15.459 0.8683 0.4597 -0.0536 16734TIP3 OH221100 9.976 10.989 2.692 0.0724 0.1427 -0.3732 16734TIP3 H121101 10.018 10.903 2.701 0.0459 0.2746 1.5165 16734TIP3 H221102 9.954 11.014 2.782 -2.4195 0.8998 -1.1078 16735TIP3 OH221103 8.673 7.446 10.855 0.2048 0.1376 0.2782 16735TIP3 H121104 8.583 7.426 10.830 -0.5544 0.9443 2.1222 16735TIP3 H221105 8.678 7.542 10.854 1.4828 0.0862 -1.1304 16736TIP3 OH221106 5.124 12.033 4.684 -0.8646 0.1390 -0.5690 16736TIP3 H121107 5.079 12.115 4.664 -0.2029 0.3131 -1.3712 16736TIP3 H221108 5.057 11.980 4.728 -1.1333 1.3147 0.5153 16737TIP3 OH221109 7.614 8.141 12.040 -0.2900 0.3573 -0.1818 16737TIP3 H121110 7.614 8.045 12.042 -1.1826 0.3634 0.5384 16737TIP3 H221111 7.661 8.166 12.120 0.3003 0.5298 -0.5754 16738TIP3 OH221112 8.873 11.910 2.453 0.3794 0.1610 0.4290 16738TIP3 H121113 8.915 11.872 2.376 0.6385 -0.6669 0.9666 16738TIP3 H221114 8.893 12.004 2.448 1.0562 -0.0095 -0.0956 16739TIP3 OH221115 6.179 2.437 11.872 0.3258 0.1567 0.0463 16739TIP3 H121116 6.139 2.389 11.800 1.8049 -0.6628 -0.2638 16739TIP3 H221117 6.109 2.445 11.937 -1.0529 0.9614 -1.4559 16740TIP3 OH221118 11.103 6.778 1.995 -0.1949 -0.0621 -0.2341 16740TIP3 H121119 11.151 6.749 2.073 0.5372 0.8286 -0.3244 16740TIP3 H221120 11.055 6.701 1.966 0.7948 -0.8558 0.1597 16741TIP3 OH221121 4.235 2.173 1.976 -0.3700 0.2151 0.3193 16741TIP3 H121122 4.301 2.104 1.969 -1.3512 -0.6083 -1.2774 16741TIP3 H221123 4.157 2.128 2.009 -0.9683 0.5744 -0.5748 16742TIP3 OH221124 0.608 4.368 1.856 -0.2572 0.4253 -0.3548 16742TIP3 H121125 0.543 4.311 1.898 1.3649 0.6258 2.6973 16742TIP3 H221126 0.567 4.455 1.855 -0.3141 0.4469 1.0790 16743TIP3 OH221127 8.803 1.932 12.994 -0.6478 0.2226 0.2456 16743TIP3 H121128 8.897 1.945 13.010 -0.0158 -2.2003 -1.0143 16743TIP3 H221129 8.769 1.899 13.077 0.3467 -1.9426 -0.1405 16744TIP3 OH221130 2.023 1.974 10.271 0.0104 -0.1549 0.2057 16744TIP3 H121131 2.011 1.940 10.360 -0.1557 -0.2797 0.1362 16744TIP3 H221132 2.079 1.909 10.228 0.6189 0.2236 0.4084 16745TIP3 OH221133 3.173 10.764 3.645 -0.2076 0.7118 0.3126 16745TIP3 H121134 3.200 10.703 3.576 -1.8891 -1.3273 1.3223 16745TIP3 H221135 3.214 10.847 3.622 3.0612 -1.0085 -0.6302 16746TIP3 OH221136 9.531 10.648 11.212 0.3882 -0.4281 0.0301 16746TIP3 H121137 9.519 10.618 11.302 -1.4138 -0.5582 -0.2070 16746TIP3 H221138 9.563 10.738 11.221 -2.0692 0.4568 0.9069 16747TIP3 OH221139 11.905 8.164 4.172 -0.0502 -0.1897 0.1573 16747TIP3 H121140 11.999 8.162 4.152 0.2577 0.3560 1.4722 16747TIP3 H221141 11.866 8.211 4.099 0.7815 0.0954 -0.1160 16748TIP3 OH221142 5.379 10.598 12.887 0.1264 -0.2285 -0.1772 16748TIP3 H121143 5.399 10.680 12.932 -1.8996 0.5046 -0.5083 16748TIP3 H221144 5.375 10.533 12.957 2.1636 -0.1989 0.0455 16749TIP3 OH221145 11.990 5.254 2.848 -0.0629 -0.4461 0.2660 16749TIP3 H121146 11.964 5.342 2.821 0.7120 0.3531 1.9773 16749TIP3 H221147 12.080 5.263 2.877 0.1535 -1.9021 0.1564 16750TIP3 OH221148 7.415 5.387 13.190 -0.4115 -0.9398 -0.4206 16750TIP3 H121149 7.460 5.465 13.222 -3.5572 0.1652 1.8888 16750TIP3 H221150 7.475 5.315 13.209 0.8805 0.5070 1.3963 16751TIP3 OH221151 6.587 3.852 11.045 0.2141 -0.3180 -0.3929 16751TIP3 H121152 6.631 3.775 11.079 0.4873 0.2911 0.6707 16751TIP3 H221153 6.561 3.828 10.956 0.4922 -1.5452 -0.1541 16752TIP3 OH221154 5.570 0.634 4.499 -0.1267 0.2066 0.0890 16752TIP3 H121155 5.584 0.539 4.495 -0.1595 0.2596 -2.3716 16752TIP3 H221156 5.657 0.670 4.516 0.0783 -0.2022 -0.0886 16753TIP3 OH221157 2.178 2.113 0.983 -0.1829 0.4686 -0.5629 16753TIP3 H121158 2.205 2.154 0.901 -3.8966 0.1056 -2.1750 16753TIP3 H221159 2.143 2.028 0.958 -0.3795 -0.1448 1.5745 16754TIP3 OH221160 4.493 8.947 0.732 0.2973 0.5267 -0.2353 16754TIP3 H121161 4.486 8.889 0.808 1.1484 0.6278 -0.0721 16754TIP3 H221162 4.560 8.907 0.677 -1.0344 -0.1073 -1.4539 16755TIP3 OH221163 11.009 1.176 14.206 0.3159 -0.1399 0.2775 16755TIP3 H121164 10.930 1.223 14.180 1.0719 1.4623 0.7455 16755TIP3 H221165 10.977 1.103 14.259 -0.7931 1.5029 1.9824 16756TIP3 OH221166 0.194 11.299 2.106 -0.0961 0.0087 0.0000 16756TIP3 H121167 0.139 11.220 2.100 -1.2879 0.7843 0.3560 16756TIP3 H221168 0.231 11.309 2.018 -0.6034 -0.4760 -0.2786 16757TIP3 OH221169 2.098 3.044 12.134 0.1284 -0.0834 0.1348 16757TIP3 H121170 2.057 3.093 12.204 -1.6402 -2.1916 0.6611 16757TIP3 H221171 2.189 3.074 12.133 -1.1908 4.7158 -1.0178 16758TIP3 OH221172 7.671 4.067 0.161 0.4670 -0.7575 -0.3085 16758TIP3 H121173 7.596 4.118 0.191 -0.3314 -1.7257 -0.5898 16758TIP3 H221174 7.672 4.079 0.066 2.1502 1.1818 -0.1111 16759TIP3 OH221175 10.202 3.274 5.677 0.2935 -0.2440 -0.4336 16759TIP3 H121176 10.253 3.196 5.696 1.5372 0.2267 -1.6759 16759TIP3 H221177 10.123 3.265 5.731 2.9320 0.4584 4.0435 16760TIP3 OH221178 5.878 0.464 1.949 0.0337 0.1780 0.0363 16760TIP3 H121179 5.845 0.534 1.893 -2.3381 1.1323 2.4216 16760TIP3 H221180 5.823 0.389 1.928 -0.1858 0.2507 0.3363 16761TIP3 OH221181 11.057 8.472 4.526 -0.4439 -0.6892 1.0089 16761TIP3 H121182 11.095 8.468 4.614 -1.3893 -1.4974 1.4008 16761TIP3 H221183 11.112 8.534 4.479 -0.3763 0.3578 2.4001 16762TIP3 OH221184 9.446 11.492 5.049 -0.3729 -0.1627 -0.2125 16762TIP3 H121185 9.402 11.441 4.981 -1.3696 0.0710 0.2448 16762TIP3 H221186 9.377 11.545 5.088 0.8406 2.4842 -1.4559 16763TIP3 OH221187 5.682 10.472 12.475 -0.3501 -0.2870 0.3600 16763TIP3 H121188 5.753 10.465 12.539 -0.4856 -1.3106 0.4057 16763TIP3 H221189 5.606 10.498 12.527 0.0129 1.0636 0.2791 16764TIP3 OH221190 0.399 11.297 2.312 -0.0975 -0.2745 0.6988 16764TIP3 H121191 0.325 11.278 2.254 1.1508 -2.2701 -0.3415 16764TIP3 H221192 0.359 11.309 2.398 -1.6889 -0.8711 0.0873 16765TIP3 OH221193 9.882 2.547 12.745 -0.1276 0.2218 -0.5019 16765TIP3 H121194 9.968 2.587 12.738 0.8681 -1.8859 -1.1913 16765TIP3 H221195 9.860 2.551 12.838 0.1690 1.8009 -0.4840 16766TIP3 OH221196 7.323 2.332 0.102 0.6267 -0.3093 -0.1091 16766TIP3 H121197 7.379 2.255 0.102 -1.1478 -1.7559 2.4600 16766TIP3 H221198 7.379 2.402 0.136 1.4822 -1.1342 0.2243 16767TIP3 OH221199 5.275 0.237 14.547 1.1251 -0.2410 -0.1380 16767TIP3 H121200 5.368 0.217 14.554 0.7585 -1.6039 1.3618 16767TIP3 H221201 5.237 0.162 14.501 0.6293 -0.1368 0.0887 16768TIP3 OH221202 7.127 4.790 14.122 -0.4079 -0.2763 0.0161 16768TIP3 H121203 7.087 4.798 14.036 -1.2700 2.4809 0.5842 16768TIP3 H221204 7.123 4.878 14.159 0.2981 -1.2860 2.7324 16769TIP3 OH221205 7.162 2.827 5.558 -0.3029 0.4197 0.7820 16769TIP3 H121206 7.106 2.750 5.544 0.1846 0.1481 0.2307 16769TIP3 H221207 7.208 2.838 5.474 -0.3837 1.3323 0.8472 16770TIP3 OH221208 9.890 10.399 15.418 0.0172 0.3002 -0.2775 16770TIP3 H121209 9.952 10.440 15.357 0.5937 0.2274 0.2590 16770TIP3 H221210 9.928 10.313 15.437 -0.7106 -0.1102 -0.6475 16771TIP3 OH221211 2.108 4.267 4.008 0.0992 -0.5836 0.1284 16771TIP3 H121212 2.085 4.174 4.012 -1.1508 -0.3615 -1.1026 16771TIP3 H221213 2.132 4.282 3.917 -0.9648 0.5470 -0.0045 16772TIP3 OH221214 7.695 6.557 8.754 0.2936 -0.4296 0.2370 16772TIP3 H121215 7.652 6.473 8.770 0.7599 -0.4637 1.3195 16772TIP3 H221216 7.723 6.588 8.840 -0.8276 1.3631 0.0186 16773TIP3 OH221217 11.908 10.052 0.882 0.2287 0.1533 -0.0466 16773TIP3 H121218 11.904 10.148 0.885 -0.1890 0.1328 0.1614 16773TIP3 H221219 12.001 10.032 0.885 0.3203 0.5554 -0.1188 16774TIP3 OH221220 8.745 6.773 15.161 0.3545 -0.0486 -0.2338 16774TIP3 H121221 8.673 6.711 15.170 -1.2969 1.6922 -0.7635 16774TIP3 H221222 8.752 6.789 15.067 0.3969 0.9420 -0.0736 16775TIP3 OH221223 11.295 8.521 11.589 0.2919 0.0593 -0.3028 16775TIP3 H121224 11.235 8.550 11.658 -0.4570 0.6735 -1.1833 16775TIP3 H221225 11.323 8.434 11.616 0.9218 0.7324 1.3485 16776TIP3 OH221226 2.831 2.380 12.748 0.3407 0.1343 0.2730 16776TIP3 H121227 2.745 2.348 12.720 0.0660 -0.0469 1.2958 16776TIP3 H221228 2.839 2.466 12.706 0.5364 -0.6708 -1.4627 16777TIP3 OH221229 7.703 1.165 3.294 0.3759 -0.4913 -0.1397 16777TIP3 H121230 7.689 1.099 3.362 0.8270 -0.3024 0.1391 16777TIP3 H221231 7.663 1.127 3.216 0.8985 -1.2475 -0.0608 16778TIP3 OH221232 10.148 4.697 10.841 0.0810 0.5398 0.0522 16778TIP3 H121233 10.236 4.714 10.808 0.7371 -2.2196 0.1635 16778TIP3 H221234 10.102 4.655 10.768 -1.0730 1.5904 0.1277 16779TIP3 OH221235 10.839 1.442 13.406 -0.0181 0.4842 -0.4164 16779TIP3 H121236 10.868 1.513 13.349 1.1464 0.8527 0.5821 16779TIP3 H221237 10.880 1.364 13.369 -3.0432 -0.1576 -2.8280 16780TIP3 OH221238 1.136 7.063 1.709 -0.0725 -0.1699 0.4257 16780TIP3 H121239 1.095 7.147 1.731 1.0637 0.5904 -0.2357 16780TIP3 H221240 1.179 7.035 1.789 0.0987 0.2241 0.4747 16781TIP3 OH221241 10.649 6.147 4.678 -0.1043 -1.0764 -0.9359 16781TIP3 H121242 10.688 6.164 4.764 -1.0607 0.3840 -0.7705 16781TIP3 H221243 10.584 6.079 4.694 -0.1501 -0.9422 -0.5444 16782TIP3 OH221244 9.287 4.204 13.313 -0.2691 0.0772 0.2756 16782TIP3 H121245 9.211 4.260 13.300 0.2203 0.8404 0.6566 16782TIP3 H221246 9.287 4.185 13.407 1.5646 2.3715 0.7999 16783TIP3 OH221247 7.896 0.050 2.915 0.0632 -0.2307 -0.0498 16783TIP3 H121248 7.964 0.025 2.977 -0.2642 0.0888 0.4414 16783TIP3 H221249 7.896 12.103 2.850 0.1929 -0.7298 0.4827 16784TIP3 OH221250 7.341 3.048 13.922 0.1360 -0.1164 0.3824 16784TIP3 H121251 7.261 3.068 13.970 -0.1112 0.2214 -0.1610 16784TIP3 H221252 7.393 3.128 13.925 0.9810 -0.6788 1.7132 16785TIP3 OH221253 0.879 7.440 11.602 -0.1088 0.4234 0.2847 16785TIP3 H121254 0.811 7.461 11.665 0.9833 0.2355 1.5605 16785TIP3 H221255 0.895 7.346 11.614 0.1957 0.4068 -0.1989 16786TIP3 OH221256 2.971 0.103 0.687 0.4551 0.0542 -0.8486 16786TIP3 H121257 2.904 0.127 0.751 0.2555 -1.9576 -0.2147 16786TIP3 H221258 3.048 0.154 0.712 -0.9572 2.9416 -2.0166 16787TIP3 OH221259 4.063 0.265 13.697 -0.3217 0.0701 -0.3279 16787TIP3 H121260 3.976 0.264 13.736 -0.2004 0.0151 -0.0558 16787TIP3 H221261 4.090 0.357 13.699 0.2155 -0.0841 0.9271 16788TIP3 OH221262 11.393 3.852 14.197 0.4854 0.2480 0.0859 16788TIP3 H121263 11.447 3.788 14.244 0.4998 1.1520 1.3433 16788TIP3 H221264 11.456 3.909 14.152 0.4787 -0.3940 -0.7792 16789TIP3 OH221265 10.164 5.789 0.899 -0.2858 -0.2502 -0.4575 16789TIP3 H121266 10.122 5.761 0.980 0.9246 1.2261 0.7264 16789TIP3 H221267 10.243 5.735 0.893 0.3050 0.5375 0.0602 16790TIP3 OH221268 3.667 9.092 12.888 -0.2348 0.5992 -0.4461 16790TIP3 H121269 3.678 9.148 12.811 -0.8650 2.0035 0.4363 16790TIP3 H221270 3.574 9.099 12.910 -0.2246 -0.4250 -0.0285 16791TIP3 OH221271 11.720 10.485 1.828 0.4040 -0.4071 -0.7161 16791TIP3 H121272 11.750 10.574 1.846 0.1811 -0.5753 0.5895 16791TIP3 H221273 11.800 10.432 1.830 0.4450 -0.3468 -0.7434 16792TIP3 OH221274 2.534 0.551 3.620 -0.6361 -0.2217 -0.3849 16792TIP3 H121275 2.624 0.581 3.631 0.1210 -2.5582 0.3671 16792TIP3 H221276 2.490 0.623 3.575 1.0637 1.8276 1.0466 16793TIP3 OH221277 6.424 5.531 15.063 0.2446 0.2115 -0.1852 16793TIP3 H121278 6.466 5.575 15.137 2.0638 -1.7041 -0.0103 16793TIP3 H221279 6.332 5.524 15.089 0.5866 0.7793 1.2725 16794TIP3 OH221280 9.398 9.861 5.248 -0.1443 0.1586 0.1429 16794TIP3 H121281 9.390 9.768 5.226 -0.2711 0.0988 0.4326 16794TIP3 H221282 9.467 9.893 5.191 0.5051 -0.3178 0.6378 16795TIP3 OH221283 3.651 11.893 13.666 0.5908 0.0541 -0.0257 16795TIP3 H121284 3.721 11.834 13.638 -0.6414 -1.1543 -0.6701 16795TIP3 H221285 3.579 11.875 13.606 -0.9186 -0.0632 1.7572 16796TIP3 OH221286 7.772 2.770 13.888 0.0179 0.8641 -0.6818 16796TIP3 H121287 7.779 2.847 13.944 3.4953 -1.1841 2.0844 16796TIP3 H221288 7.848 2.776 13.830 -0.5954 0.2782 -1.5699 16797TIP3 OH221289 3.933 2.746 12.358 -0.2984 0.3426 -0.1131 16797TIP3 H121290 3.872 2.742 12.432 0.8645 -1.1171 0.8214 16797TIP3 H221291 3.883 2.710 12.284 -1.3960 1.6069 -0.0268 16798TIP3 OH221292 6.117 4.769 3.169 -0.4113 0.4561 -0.2795 16798TIP3 H121293 6.173 4.801 3.240 0.4564 1.4435 -1.3745 16798TIP3 H221294 6.029 4.767 3.206 0.0761 0.6165 0.9178 16799TIP3 OH221295 10.516 3.441 0.016 -0.0001 -0.0791 0.2468 16799TIP3 H121296 10.491 3.531 15.455 0.0287 -0.1167 0.0561 16799TIP3 H221297 10.498 3.433 0.110 0.6269 0.3275 0.4000 16800TIP3 OH221298 9.244 11.543 11.931 0.3470 -0.2051 0.0828 16800TIP3 H121299 9.152 11.567 11.930 0.2538 -0.5532 0.3075 16800TIP3 H221300 9.291 11.627 11.936 0.0311 -0.0619 0.6530 16801TIP3 OH221301 8.244 2.941 12.367 -0.6621 0.0067 0.4849 16801TIP3 H121302 8.334 2.958 12.339 -0.5319 0.1701 0.9951 16801TIP3 H221303 8.206 3.028 12.377 -0.4233 -0.0174 1.7252 16802TIP3 OH221304 0.086 3.344 0.706 0.3108 0.2808 0.4802 16802TIP3 H121305 0.088 3.424 0.653 -0.5725 0.0020 0.0110 16802TIP3 H221306 0.178 3.317 0.711 0.5336 0.9145 0.0156 16803TIP3 OH221307 7.818 11.819 11.203 -0.5968 -0.6410 0.1336 16803TIP3 H121308 7.894 11.765 11.184 -0.8924 -0.3360 -2.1681 16803TIP3 H221309 7.763 11.813 11.125 -1.3794 1.7394 0.4126 16804TIP3 OH221310 11.371 1.256 14.173 -0.1475 0.2060 0.0585 16804TIP3 H121311 11.340 1.216 14.254 -1.2997 3.5706 1.4788 16804TIP3 H221312 11.444 1.312 14.201 2.5883 -1.9877 -2.0954 16805TIP3 OH221313 6.776 2.806 10.554 0.4517 -0.0366 0.5686 16805TIP3 H121314 6.743 2.818 10.643 -0.9148 0.5116 0.0115 16805TIP3 H221315 6.717 2.743 10.514 0.3164 0.6175 -0.3110 16806TIP3 OH221316 0.361 10.147 2.352 0.0596 -0.0088 0.3709 16806TIP3 H121317 0.424 10.144 2.424 -0.8975 -0.8822 1.2174 16806TIP3 H221318 0.380 10.068 2.301 0.6012 0.5026 -0.2340 16807TIP3 OH221319 1.818 1.345 1.805 0.4607 -0.3762 -0.0604 16807TIP3 H121320 1.791 1.362 1.895 0.4214 0.6837 -0.2634 16807TIP3 H221321 1.803 1.251 1.793 -0.4610 -0.3405 0.7190 16808TIP3 OH221322 6.811 0.189 3.462 -0.6300 -0.0452 -0.4327 16808TIP3 H121323 6.775 0.130 3.528 -0.6001 -0.1503 -0.5087 16808TIP3 H221324 6.899 0.210 3.494 -0.8724 0.4627 -0.0902 16809TIP3 OH221325 11.852 7.892 12.501 -0.1625 -0.4718 0.3352 16809TIP3 H121326 11.896 7.969 12.464 -0.5896 -0.5411 -0.3223 16809TIP3 H221327 11.780 7.929 12.552 -0.4095 -0.4339 -0.0368 16810TIP3 OH221328 6.019 4.628 14.667 -0.2193 0.1295 0.1387 16810TIP3 H121329 6.086 4.570 14.631 1.6896 2.8135 -0.9719 16810TIP3 H221330 5.972 4.661 14.590 0.5855 2.1140 0.4360 16811TIP3 OH221331 7.184 9.827 15.263 -0.0657 0.5406 -0.9189 16811TIP3 H121332 7.245 9.871 15.322 0.7902 -0.9763 -0.6123 16811TIP3 H221333 7.228 9.827 15.178 0.1398 -0.0862 -0.8176 16812TIP3 OH221334 5.813 1.223 8.973 0.3147 0.3700 0.0441 16812TIP3 H121335 5.762 1.272 8.909 -3.1865 -2.2645 0.5391 16812TIP3 H221336 5.828 1.138 8.932 -0.9426 -0.9389 2.1395 16813TIP3 OH221337 4.350 0.418 10.138 -0.5559 -0.2483 -0.2927 16813TIP3 H121338 4.329 0.503 10.177 0.8249 0.6408 -1.3685 16813TIP3 H221339 4.424 0.385 10.189 -0.1805 -0.1290 -0.7511 16814TIP3 OH221340 10.983 4.225 13.622 -0.2332 0.3678 0.1357 16814TIP3 H121341 10.977 4.287 13.550 -0.2369 0.6443 0.3717 16814TIP3 H221342 10.894 4.192 13.633 0.3825 -2.6391 -2.5481 16815TIP3 OH221343 2.064 5.720 4.320 -0.2441 0.0652 -0.3514 16815TIP3 H121344 2.125 5.742 4.249 0.7310 -0.1954 0.3819 16815TIP3 H221345 2.084 5.784 4.389 0.1880 -0.9011 0.4353 16816TIP3 OH221346 11.154 3.488 14.186 -0.5997 0.1453 0.0561 16816TIP3 H121347 11.167 3.500 14.280 -1.8422 -0.3368 0.3130 16816TIP3 H221348 11.242 3.494 14.148 0.2414 -1.8519 1.5034 16817TIP3 OH221349 8.360 12.082 2.574 0.2189 -0.2476 -0.2111 16817TIP3 H121350 8.347 0.035 2.519 -2.7784 -0.1406 0.4732 16817TIP3 H221351 8.407 12.115 2.650 2.6387 -0.0078 -1.7112 16818TIP3 OH221352 8.378 9.840 14.558 0.5201 0.4012 -0.3303 16818TIP3 H121353 8.436 9.839 14.483 0.3752 -2.3076 -0.4995 16818TIP3 H221354 8.290 9.834 14.521 0.5032 -2.6523 -0.0505 16819TIP3 OH221355 11.817 1.603 2.856 0.0890 0.4070 0.1588 16819TIP3 H121356 11.836 1.586 2.764 0.8550 1.2063 0.1628 16819TIP3 H221357 11.766 1.684 2.855 0.9747 0.9727 0.5041 16820TIP3 OH221358 11.927 9.861 14.899 -0.0709 0.3381 -0.2132 16820TIP3 H121359 11.893 9.800 14.964 -1.2882 0.8776 -0.3133 16820TIP3 H221360 11.887 9.833 14.816 1.1556 -0.1050 -0.6781 16821TIP3 OH221361 8.073 12.116 10.787 -0.4031 -0.2183 0.0914 16821TIP3 H121362 8.017 0.060 10.749 0.1845 0.3941 0.2831 16821TIP3 H221363 8.162 0.021 10.766 -0.1752 -1.7481 -1.1601 16822TIP3 OH221364 4.572 6.311 4.867 0.6741 0.4001 0.7908 16822TIP3 H121365 4.614 6.397 4.861 0.8380 0.2650 -0.1965 16822TIP3 H221366 4.645 6.250 4.873 0.6166 0.2244 -0.1168 16823TIP3 OH221367 2.296 1.828 12.150 0.4453 0.7284 0.2931 16823TIP3 H121368 2.380 1.814 12.194 -0.3934 -1.6144 1.3084 16823TIP3 H221369 2.235 1.848 12.222 -0.0692 1.4752 -0.3366 16824TIP3 OH221370 9.417 8.199 10.043 -0.5008 0.4543 0.1582 16824TIP3 H121371 9.392 8.113 10.011 0.3607 0.7143 -1.3092 16824TIP3 H221372 9.384 8.260 9.978 -0.2345 1.1632 0.6608 16825TIP3 OH221373 5.274 3.864 9.851 -0.4621 -0.5238 0.0228 16825TIP3 H121374 5.295 3.905 9.935 -2.0041 -2.8594 1.6530 16825TIP3 H221375 5.183 3.837 9.859 -0.7197 -0.6907 -2.5124 16826TIP3 OH221376 3.648 3.208 13.614 0.0421 0.2326 -0.0707 16826TIP3 H121377 3.605 3.128 13.584 0.5946 0.1097 -0.5260 16826TIP3 H221378 3.599 3.232 13.693 -1.1003 0.2877 -0.7710 16827TIP3 OH221379 4.140 1.535 4.603 0.1139 -0.1220 -0.1172 16827TIP3 H121380 4.097 1.620 4.607 -1.9642 -1.1026 -0.2209 16827TIP3 H221381 4.175 1.522 4.691 0.7500 0.9690 -0.1951 16828TIP3 OH221382 5.103 5.242 14.551 -0.3288 -0.2914 0.4392 16828TIP3 H121383 5.097 5.165 14.494 -0.1948 0.5081 -0.6900 16828TIP3 H221384 5.196 5.247 14.574 -0.3297 -0.4464 0.4770 16829TIP3 OH221385 11.674 6.203 14.554 0.1357 0.0048 -0.2971 16829TIP3 H121386 11.669 6.275 14.617 0.2999 -1.8790 2.0054 16829TIP3 H221387 11.589 6.203 14.511 -0.9226 -0.0713 1.6655 16830TIP3 OH221388 6.851 0.928 13.448 0.8037 0.7350 0.4683 16830TIP3 H121389 6.802 0.889 13.521 0.7370 1.7505 0.9753 16830TIP3 H221390 6.786 0.938 13.378 0.5763 0.9059 0.7021 16831TIP3 OH221391 11.234 7.547 14.957 -0.2504 0.0093 0.4458 16831TIP3 H121392 11.306 7.484 14.947 0.3092 0.1009 3.0946 16831TIP3 H221393 11.163 7.511 14.903 1.6314 -0.1832 -2.1019 16832TIP3 OH221394 9.171 10.131 4.486 0.0947 -0.4664 -0.5244 16832TIP3 H121395 9.148 10.061 4.548 -1.3625 1.7580 1.6233 16832TIP3 H221396 9.108 10.121 4.415 -1.6621 -0.0308 0.8878 16833TIP3 OH221397 5.914 11.463 15.448 0.2927 0.3498 0.4711 16833TIP3 H121398 5.851 11.392 0.001 0.5061 0.0578 -0.0115 16833TIP3 H221399 5.915 11.475 15.353 2.1099 -0.7134 0.3185 16834TIP3 OH221400 2.273 0.929 2.469 0.8145 -0.0026 0.1458 16834TIP3 H121401 2.346 0.989 2.483 1.5209 -0.3521 -1.7255 16834TIP3 H221402 2.315 0.843 2.458 0.0284 -0.4007 0.2058 16835TIP3 OH221403 7.830 0.342 3.156 0.1733 -0.3064 0.1863 16835TIP3 H121404 7.769 0.278 3.193 0.0669 0.6311 1.7240 16835TIP3 H221405 7.835 0.319 3.063 -1.4737 -1.2371 0.2820 16836TIP3 OH221406 9.209 7.451 11.738 0.1507 -0.2680 0.6176 16836TIP3 H121407 9.125 7.435 11.780 0.2872 -1.0242 0.6172 16836TIP3 H221408 9.266 7.481 11.809 -0.9683 3.7097 0.0831 16837TIP3 OH221409 7.810 10.933 1.230 0.1556 0.8697 -0.4139 16837TIP3 H121410 7.896 10.953 1.266 1.2701 -2.3856 -0.9292 16837TIP3 H221411 7.756 10.912 1.306 0.6273 0.2304 -0.2532 16838TIP3 OH221412 10.795 5.464 12.913 -0.1904 0.5056 0.1772 16838TIP3 H121413 10.719 5.443 12.859 0.2788 -1.5415 0.2383 16838TIP3 H221414 10.865 5.481 12.851 0.6621 -2.9922 -0.0449 16839TIP3 OH221415 10.659 10.048 9.662 -0.0442 0.1801 -0.2454 16839TIP3 H121416 10.600 10.025 9.590 -1.0744 0.5211 0.4663 16839TIP3 H221417 10.649 10.143 9.671 1.4723 0.4261 -0.8305 16840TIP3 OH221418 8.540 0.568 13.684 -0.5366 -0.1742 -0.0606 16840TIP3 H121419 8.500 0.549 13.769 -1.3215 0.4582 -0.2832 16840TIP3 H221420 8.548 0.663 13.681 1.7517 -0.3031 0.3066 16841TIP3 OH221421 11.555 12.094 13.280 -0.1103 -0.1031 -0.4306 16841TIP3 H121422 11.602 0.006 13.203 1.4002 1.4597 1.1136 16841TIP3 H221423 11.503 12.022 13.245 1.9583 -0.6790 -2.6297 16842TIP3 OH221424 1.501 7.931 11.628 -0.2972 0.2998 0.1119 16842TIP3 H121425 1.546 7.881 11.560 -0.0640 1.7242 -0.8232 16842TIP3 H221426 1.437 7.985 11.581 -0.4139 1.0236 1.0554 16843TIP3 OH221427 2.012 10.515 10.244 -0.0757 -0.6119 -0.0458 16843TIP3 H121428 1.944 10.560 10.193 -0.2792 -0.4449 0.3722 16843TIP3 H221429 1.965 10.468 10.312 0.3086 1.1242 1.5232 16844TIP3 OH221430 4.888 1.205 0.943 -0.0039 -0.1082 -0.2330 16844TIP3 H121431 4.820 1.200 0.876 -1.9755 -1.4787 1.7095 16844TIP3 H221432 4.900 1.299 0.958 -0.0331 0.2034 -1.9355 16845TIP3 OH221433 11.021 5.598 11.194 0.1209 0.1487 -0.2418 16845TIP3 H121434 10.983 5.593 11.107 1.2076 2.8597 -0.9844 16845TIP3 H221435 10.957 5.647 11.246 -1.1815 -2.6578 0.9922 16846TIP3 OH221436 4.508 3.214 13.698 -0.1131 0.2551 0.2427 16846TIP3 H121437 4.513 3.302 13.661 1.0335 0.9093 1.8269 16846TIP3 H221438 4.571 3.163 13.649 0.8635 0.9217 0.7730 16847TIP3 OH221439 7.785 4.778 4.583 -0.1328 -0.2464 -0.7988 16847TIP3 H121440 7.843 4.842 4.543 0.1061 -0.8858 -1.4900 16847TIP3 H221441 7.844 4.716 4.627 -0.3499 -0.1060 -0.3060 16848TIP3 OH221442 3.288 1.046 4.996 1.0084 -0.3335 -0.1025 16848TIP3 H121443 3.374 1.013 5.022 0.7909 -1.0432 -0.2642 16848TIP3 H221444 3.307 1.129 4.952 1.7688 -1.1865 -1.4791 16849TIP3 OH221445 11.236 6.436 10.043 0.1493 0.2312 -0.4374 16849TIP3 H121446 11.317 6.457 10.089 0.5380 -1.0650 -0.4875 16849TIP3 H221447 11.215 6.515 9.993 0.2193 1.3423 1.2136 16850TIP3 OH221448 9.409 0.857 11.016 0.0508 0.0757 -0.3026 16850TIP3 H121449 9.480 0.859 11.080 -0.4420 0.9249 0.2294 16850TIP3 H221450 9.329 0.872 11.067 -0.3806 0.4954 -1.0744 16851TIP3 OH221451 6.538 0.385 11.365 -0.4222 -0.1896 0.1264 16851TIP3 H121452 6.550 0.403 11.272 -1.0460 -1.2363 -0.1749 16851TIP3 H221453 6.471 0.447 11.392 -0.6431 -0.2528 -0.2608 16852TIP3 OH221454 12.022 3.252 13.852 0.2125 -0.2060 0.4066 16852TIP3 H121455 11.982 3.192 13.915 0.1991 -0.4772 0.1439 16852TIP3 H221456 12.004 3.212 13.767 0.0265 0.2798 0.2170 16853TIP3 OH221457 7.655 1.691 3.199 0.6589 -0.0104 0.4875 16853TIP3 H121458 7.619 1.603 3.204 -1.6812 0.8531 0.4924 16853TIP3 H221459 7.695 1.697 3.112 0.4566 -0.9325 0.3293 16854TIP3 OH221460 7.804 2.986 5.309 0.1716 -0.2019 0.3936 16854TIP3 H121461 7.860 2.942 5.373 -0.3672 -1.2750 0.1471 16854TIP3 H221462 7.769 2.915 5.255 -0.2049 0.5953 -0.4349 16855TIP3 OH221463 6.620 0.751 5.597 -0.1721 -0.3011 0.7201 16855TIP3 H121464 6.704 0.705 5.604 -0.2746 -0.6675 -0.3578 16855TIP3 H221465 6.627 0.801 5.516 0.0760 1.9031 1.9975 16856TIP3 OH221466 6.533 6.413 14.152 0.0131 -0.4551 0.3376 16856TIP3 H121467 6.537 6.494 14.203 -0.1583 -1.8726 2.7804 16856TIP3 H221468 6.526 6.442 14.061 0.6858 2.2398 1.0510 16857TIP3 OH221469 3.343 10.508 10.830 -0.4005 -0.0809 -0.3600 16857TIP3 H121470 3.412 10.506 10.763 -0.2817 0.5027 -0.2535 16857TIP3 H221471 3.264 10.481 10.783 -0.6475 1.8846 -1.1365 16858TIP3 OH221472 11.860 4.239 13.687 -0.1765 -0.1347 -0.0400 16858TIP3 H121473 11.954 4.248 13.671 0.0133 1.4819 1.5835 16858TIP3 H221474 11.826 4.202 13.606 2.2975 -4.3587 0.5491 16859TIP3 OH221475 3.308 5.182 14.779 -0.0664 -0.1623 -0.0662 16859TIP3 H121476 3.387 5.156 14.827 -1.1193 -3.0352 0.2957 16859TIP3 H221477 3.330 5.168 14.687 0.0340 -0.4861 0.0040 16860TIP3 OH221478 5.145 7.991 0.183 0.3022 0.4657 -0.3685 16860TIP3 H121479 5.178 7.999 0.093 0.8841 -0.1184 -0.2179 16860TIP3 H221480 5.213 8.030 0.237 0.6081 -0.4355 -0.0814 16861TIP3 OH221481 1.038 5.815 4.896 0.4780 -0.1086 -0.0955 16861TIP3 H121482 0.966 5.804 4.834 -0.6682 -2.1138 1.4603 16861TIP3 H221483 1.099 5.745 4.874 0.5103 -0.2486 0.4255 16862TIP3 OH221484 5.979 0.889 14.222 0.0613 0.1816 0.3306 16862TIP3 H121485 5.908 0.951 14.208 0.2528 0.3053 -0.1249 16862TIP3 H221486 6.055 0.945 14.241 -0.0442 0.0395 1.2328 16863TIP3 OH221487 10.918 6.491 13.291 -0.1551 -0.8847 -0.2530 16863TIP3 H121488 10.892 6.584 13.297 1.9635 -0.0955 -2.1878 16863TIP3 H221489 10.967 6.485 13.210 -3.6970 -4.6449 -2.4964 16864TIP3 OH221490 2.280 4.602 5.223 0.4974 0.0314 -0.8980 16864TIP3 H121491 2.250 4.549 5.297 -2.6688 1.3774 -1.0514 16864TIP3 H221492 2.333 4.543 5.170 2.4970 -1.1221 2.1101 16865TIP3 OH221493 11.015 2.587 6.363 -0.3236 -0.0908 0.5067 16865TIP3 H121494 11.066 2.507 6.350 1.3516 1.0286 -0.2521 16865TIP3 H221495 11.075 2.657 6.337 -1.3657 1.4902 2.1404 16866TIP3 OH221496 11.771 0.491 0.899 -0.3959 0.2939 0.6351 16866TIP3 H121497 11.698 0.553 0.900 1.0265 2.0799 1.5177 16866TIP3 H221498 11.789 0.477 0.806 -0.2226 1.9313 0.3818 16867TIP3 OH221499 12.067 9.836 10.038 -0.1940 0.1499 0.2601 16867TIP3 H121500 12.058 9.818 9.945 -1.6110 -0.8457 0.5682 16867TIP3 H221501 0.036 9.821 10.057 0.0629 0.1736 -0.9283 16868TIP3 OH221502 3.864 9.998 12.143 -0.2287 -0.0269 0.3394 16868TIP3 H121503 3.827 10.072 12.191 -1.6513 0.5450 -1.5287 16868TIP3 H221504 3.951 10.026 12.117 -0.2078 0.4167 0.8824 16869TIP3 OH221505 11.543 7.474 11.855 -0.0586 0.6184 -0.7799 16869TIP3 H121506 11.462 7.510 11.820 -0.5170 0.6251 0.2646 16869TIP3 H221507 11.605 7.546 11.851 -1.1870 1.9161 2.0721 16870TIP3 OH221508 5.149 1.183 9.568 -0.2267 -0.0757 0.7636 16870TIP3 H121509 5.150 1.252 9.635 1.6475 3.8501 -2.8224 16870TIP3 H221510 5.082 1.210 9.506 -0.5259 -2.4245 -0.0309 16871TIP3 OH221511 7.191 1.201 11.050 -0.2487 -0.1761 -0.3390 16871TIP3 H121512 7.251 1.220 10.979 0.0460 -1.1514 -0.3724 16871TIP3 H221513 7.111 1.248 11.028 -0.3050 -0.8024 -1.5323 16872TIP3 OH221514 5.990 5.746 2.883 0.6309 -0.0481 0.1129 16872TIP3 H121515 5.991 5.653 2.859 1.0189 -0.3435 1.1980 16872TIP3 H221516 6.041 5.789 2.814 0.2616 -0.6007 -0.5168 16873TIP3 OH221517 6.339 8.590 11.679 0.4571 0.2416 -0.2995 16873TIP3 H121518 6.340 8.613 11.772 -2.3433 1.0466 -0.3820 16873TIP3 H221519 6.313 8.671 11.635 0.3194 -0.5109 -1.6389 16874TIP3 OH221520 6.067 10.303 1.073 0.1373 0.6183 -0.1094 16874TIP3 H121521 5.989 10.247 1.071 1.0319 -0.6958 0.1383 16874TIP3 H221522 6.127 10.262 1.010 1.0740 0.9098 0.5759 16875TIP3 OH221523 0.826 5.467 6.698 -0.5452 -0.7131 0.4190 16875TIP3 H121524 0.810 5.384 6.653 -1.2467 -0.5173 0.2947 16875TIP3 H221525 0.862 5.442 6.783 0.2512 -1.1037 -0.0183 16876TIP3 OH221526 10.678 6.428 13.678 1.2358 0.5107 0.2225 16876TIP3 H121527 10.737 6.389 13.742 1.1737 -1.5402 -0.9085 16876TIP3 H221528 10.597 6.444 13.727 1.4151 -0.3640 0.8250 16877TIP3 OH221529 7.247 1.161 2.235 0.2568 0.2054 -0.4631 16877TIP3 H121530 7.299 1.213 2.297 2.0822 -2.2249 0.2439 16877TIP3 H221531 7.283 1.182 2.149 1.0964 0.0104 -0.1692 16878TIP3 OH221532 1.755 11.366 1.141 -0.0891 0.2149 -0.1846 16878TIP3 H121533 1.756 11.443 1.084 -0.6779 0.4814 0.1557 16878TIP3 H221534 1.766 11.401 1.229 -1.0708 -0.0123 0.0446 16879TIP3 OH221535 0.616 7.063 3.953 0.0069 -0.2008 -0.4465 16879TIP3 H121536 0.614 7.078 4.048 -0.0737 1.0603 -0.6234 16879TIP3 H221537 0.708 7.046 3.933 -0.1123 -1.4252 -0.0270 16880TIP3 OH221538 4.542 0.681 12.164 0.0912 0.0596 -0.2077 16880TIP3 H121539 4.499 0.634 12.093 0.3975 2.5774 -2.2129 16880TIP3 H221540 4.500 0.649 12.243 -1.9986 -1.1360 -1.7053 16881TIP3 OH221541 10.080 10.161 12.196 -0.1224 -0.8172 -0.8707 16881TIP3 H121542 10.141 10.154 12.269 1.7022 -1.4451 -2.3502 16881TIP3 H221543 10.035 10.076 12.194 -0.2883 -0.7436 -0.4115 16882TIP3 OH221544 0.585 0.013 5.043 0.4770 0.2949 -0.1661 16882TIP3 H121545 0.566 12.049 5.076 1.7991 -0.7670 -2.0684 16882TIP3 H221546 0.681 0.018 5.040 0.4256 1.7689 -0.1932 16883TIP3 OH221547 0.763 4.989 10.329 -0.3794 -0.4103 -0.6939 16883TIP3 H121548 0.820 4.970 10.403 0.9993 0.7428 -1.3985 16883TIP3 H221549 0.778 4.916 10.268 1.0754 0.3064 -1.2495 16884TIP3 OH221550 11.745 7.720 2.556 -0.0084 0.9388 0.2044 16884TIP3 H121551 11.799 7.763 2.490 -1.4919 1.0976 -0.9565 16884TIP3 H221552 11.782 7.632 2.564 0.9803 1.3337 0.1392 16885TIP3 OH221553 8.903 1.536 10.162 0.2073 0.9593 -0.1746 16885TIP3 H121554 8.965 1.466 10.142 -0.0299 0.3050 1.2877 16885TIP3 H221555 8.838 1.496 10.220 -0.4639 2.1564 -0.0547 16886TIP3 OH221556 6.760 8.043 10.355 -0.5052 0.9757 -0.5980 16886TIP3 H121557 6.720 7.980 10.416 1.7067 0.2223 0.2030 16886TIP3 H221558 6.686 8.083 10.309 -2.0854 -0.9759 0.0943 16887TIP3 OH221559 4.892 3.825 12.948 -0.5201 0.7013 -0.3050 16887TIP3 H121560 4.851 3.784 13.025 0.8456 -1.1093 -0.5016 16887TIP3 H221561 4.928 3.907 12.982 -0.3803 0.1681 0.8938 16888TIP3 OH221562 2.480 2.830 5.423 -0.0249 -0.1522 0.1204 16888TIP3 H121563 2.563 2.802 5.462 -1.6159 -1.6307 2.6949 16888TIP3 H221564 2.461 2.914 5.465 0.0567 0.1172 -0.3637 16889TIP3 OH221565 9.692 2.459 15.368 0.1092 0.8004 -0.1098 16889TIP3 H121566 9.684 2.444 15.274 -1.1165 0.5782 0.0065 16889TIP3 H221567 9.730 2.379 15.403 -1.0489 0.1748 -0.2189 16890TIP3 OH221568 4.703 10.270 6.278 0.1542 -0.2815 0.2707 16890TIP3 H121569 4.676 10.253 6.188 -2.4287 -2.3433 1.2854 16890TIP3 H221570 4.657 10.350 6.303 1.4016 0.6735 -0.3731 16891TIP3 OH221571 11.098 8.145 4.544 0.5998 -0.5287 0.5274 16891TIP3 H121572 11.073 8.232 4.575 -1.6591 -1.0654 0.3645 16891TIP3 H221573 11.094 8.090 4.621 0.3365 -0.8138 0.3119 16892TIP3 OH221574 2.002 7.710 13.683 0.2398 0.1162 0.2712 16892TIP3 H121575 1.911 7.690 13.659 0.3198 -0.0598 0.1168 16892TIP3 H221576 1.995 7.788 13.738 -0.0856 -0.3967 0.9801 16893TIP3 OH221577 4.532 11.494 3.852 0.5250 -0.3298 0.0518 16893TIP3 H121578 4.543 11.492 3.757 2.6062 1.9841 0.1322 16893TIP3 H221579 4.440 11.517 3.865 1.0758 3.9435 -1.6635 16894TIP3 OH221580 2.010 2.425 13.438 -0.2024 0.0685 0.1025 16894TIP3 H121581 2.010 2.508 13.486 -0.1197 -0.4819 1.0896 16894TIP3 H221582 2.039 2.361 13.503 0.7934 -0.5651 -0.9443 16895TIP3 OH221583 9.164 1.881 4.626 -0.0691 0.0178 -0.8284 16895TIP3 H121584 9.069 1.886 4.640 -0.3486 -0.6771 -2.2015 16895TIP3 H221585 9.174 1.812 4.560 1.5483 -1.1451 0.5465 16896TIP3 OH221586 6.733 10.566 0.160 -0.6191 0.9106 0.3197 16896TIP3 H121587 6.716 10.472 0.159 2.2797 0.2924 -0.2492 16896TIP3 H221588 6.748 10.586 0.252 1.2914 0.2208 0.1968 16897TIP3 OH221589 5.139 10.095 3.198 0.3470 0.7161 -0.3407 16897TIP3 H121590 5.117 10.038 3.123 -1.3836 0.4087 0.3385 16897TIP3 H221591 5.113 10.183 3.169 -0.6800 0.5427 -0.0083 16898TIP3 OH221592 6.415 9.314 13.879 0.4608 0.1152 0.5535 16898TIP3 H121593 6.395 9.315 13.973 -2.3105 -0.3352 0.0360 16898TIP3 H221594 6.361 9.244 13.843 -1.0149 2.2840 -1.8484 16899TIP3 OH221595 0.762 2.922 3.605 0.3715 0.1191 0.0622 16899TIP3 H121596 0.733 2.893 3.519 0.8479 -0.2710 0.0275 16899TIP3 H221597 0.788 3.013 3.592 -2.1354 0.9672 0.4066 16900TIP3 OH221598 4.743 2.201 10.070 0.0698 0.3010 0.3301 16900TIP3 H121599 4.813 2.219 10.007 -0.4913 1.8146 0.0814 16900TIP3 H221600 4.785 2.207 10.155 0.7223 -1.2167 0.1467 16901TIP3 OH221601 9.385 5.263 3.672 0.0694 0.6586 0.3827 16901TIP3 H121602 9.450 5.284 3.604 -0.7897 1.3221 -0.2562 16901TIP3 H221603 9.423 5.188 3.718 0.8352 0.3989 -0.6158 16902TIP3 OH221604 11.878 1.250 13.597 0.1391 -0.2121 -0.0809 16902TIP3 H121605 11.809 1.209 13.649 0.6354 -1.6062 -0.4887 16902TIP3 H221606 11.948 1.270 13.659 0.3313 -0.9831 -0.0398 16903TIP3 OH221607 3.553 5.127 0.124 0.1609 0.9006 -0.2308 16903TIP3 H121608 3.595 5.214 0.126 0.4247 0.7681 0.2791 16903TIP3 H221609 3.473 5.141 0.073 1.0201 1.0589 -1.5872 16904TIP3 OH221610 10.519 10.895 0.648 -0.2970 0.2685 -0.5522 16904TIP3 H121611 10.536 10.839 0.572 -0.7995 0.7548 -1.0360 16904TIP3 H221612 10.602 10.941 0.663 0.6112 -1.6967 0.8063 16905TIP3 OH221613 0.342 3.976 11.305 -0.0035 0.1372 -0.3499 16905TIP3 H121614 0.437 3.967 11.300 0.0701 -0.0165 1.0560 16905TIP3 H221615 0.327 4.059 11.349 -0.4944 -0.4499 0.6189 16906TIP3 OH221616 2.209 1.321 1.714 0.1301 -0.1477 0.3591 16906TIP3 H121617 2.174 1.295 1.799 1.2794 -2.3698 0.2064 16906TIP3 H221618 2.229 1.239 1.670 0.8151 0.9848 -1.5366 16907TIP3 OH221619 4.431 0.211 11.879 -0.1017 0.3289 -0.1081 16907TIP3 H121620 4.380 0.136 11.911 -0.5899 1.1560 1.1161 16907TIP3 H221621 4.368 0.267 11.835 -0.5839 1.8780 2.3217 16908TIP3 OH221622 1.175 5.456 14.042 0.1222 0.1673 0.1188 16908TIP3 H121623 1.084 5.484 14.038 -0.4606 -1.6207 0.4263 16908TIP3 H221624 1.212 5.484 13.958 -0.4735 1.5688 0.2937 16909TIP3 OH221625 6.645 12.040 11.090 -0.6097 0.3793 -0.6721 16909TIP3 H121626 6.673 12.085 11.170 1.9544 -0.6256 -0.9259 16909TIP3 H221627 6.717 12.053 11.029 -1.2598 -1.3140 -1.8506 16910TIP3 OH221628 0.345 9.775 11.862 -0.1999 0.0548 0.0953 16910TIP3 H121629 0.268 9.802 11.813 0.3985 0.8506 -0.4177 16910TIP3 H221630 0.367 9.688 11.827 -1.9819 -1.0619 1.5875 16911TIP3 OH221631 1.943 11.348 13.169 0.0354 -0.2943 0.0047 16911TIP3 H121632 1.934 11.443 13.159 2.9736 0.1283 0.2788 16911TIP3 H221633 1.902 11.328 13.253 2.2841 1.4008 1.6354 16912TIP3 OH221634 11.491 0.135 3.538 0.5866 0.2492 0.1669 16912TIP3 H121635 11.523 0.151 3.449 1.1171 1.6644 0.5866 16912TIP3 H221636 11.463 0.044 3.537 3.5768 -0.8035 -0.5914 16913TIP3 OH221637 8.124 9.218 2.994 0.1313 -0.2963 -0.2762 16913TIP3 H121638 8.091 9.164 3.066 1.7122 -1.1396 -0.1325 16913TIP3 H221639 8.170 9.290 3.037 -0.3282 0.1040 -0.4553 16914TIP3 OH221640 5.514 8.142 14.653 -0.3332 -0.2492 0.2274 16914TIP3 H121641 5.475 8.223 14.685 1.5819 0.0851 1.8850 16914TIP3 H221642 5.588 8.170 14.598 0.4217 -0.8515 0.9129 16915TIP3 OH221643 7.677 6.598 13.206 0.0653 0.0278 0.1983 16915TIP3 H121644 7.633 6.573 13.125 -0.4886 1.7028 -0.0484 16915TIP3 H221645 7.706 6.514 13.244 -0.4746 -0.8527 -1.2451 16916TIP3 OH221646 8.138 4.704 10.833 0.1739 0.3739 -0.8320 16916TIP3 H121647 8.128 4.793 10.867 -1.7688 -0.2952 0.5413 16916TIP3 H221648 8.110 4.648 10.905 -0.1378 -1.3042 -2.1967 16917TIP3 OH221649 11.174 4.855 3.821 -0.0298 -0.8587 0.4394 16917TIP3 H121650 11.217 4.779 3.861 2.7305 0.9422 1.1703 16917TIP3 H221651 11.236 4.886 3.756 -0.9147 1.0027 0.4264 16918TIP3 OH221652 10.445 0.398 13.861 -0.3674 0.1649 0.2627 16918TIP3 H121653 10.364 0.346 13.864 -0.1814 -0.1039 0.8778 16918TIP3 H221654 10.497 0.355 13.793 -0.5723 0.0849 0.1530 16919TIP3 OH221655 8.993 11.171 14.760 -0.0655 0.2768 0.3642 16919TIP3 H121656 9.080 11.133 14.771 -0.1610 0.2290 0.9761 16919TIP3 H221657 8.954 11.121 14.688 -0.2176 -0.8432 1.2017 16920TIP3 OH221658 2.539 9.778 1.371 -0.1853 0.2898 0.4699 16920TIP3 H121659 2.510 9.808 1.457 -0.8838 1.2809 -0.0855 16920TIP3 H221660 2.624 9.821 1.358 -0.1390 0.2418 0.6164 16921TIP3 OH221661 9.701 0.162 13.069 0.0092 -0.0011 0.0683 16921TIP3 H121662 9.687 0.165 13.164 -3.3435 0.5655 -0.3244 16921TIP3 H221663 9.783 0.113 13.059 0.4008 -0.2341 3.2251 16922TIP3 OH221664 11.087 9.142 13.380 -0.2793 -0.2641 -0.7276 16922TIP3 H121665 11.157 9.205 13.365 -0.4900 1.0154 2.7751 16922TIP3 H221666 11.019 9.191 13.426 -1.8451 -2.3462 -0.6630 16923TIP3 OH221667 11.321 9.117 13.686 0.2178 -0.2730 -0.1546 16923TIP3 H121668 11.358 9.033 13.657 1.0916 -0.3505 1.1316 16923TIP3 H221669 11.248 9.093 13.742 0.3840 -0.1758 0.1047 16924TIP3 OH221670 10.770 7.622 2.957 0.1948 0.1168 0.1365 16924TIP3 H121671 10.847 7.665 2.993 0.6232 0.3688 -1.0307 16924TIP3 H221672 10.709 7.694 2.940 0.2212 0.0679 -0.1707 16925TIP3 OH221673 2.254 5.175 14.297 0.0847 0.0130 0.2481 16925TIP3 H121674 2.237 5.220 14.214 0.4613 0.3219 0.3363 16925TIP3 H221675 2.274 5.245 14.359 1.3857 -0.3100 0.2188 16926TIP3 OH221676 8.838 2.088 1.877 0.1717 0.4722 -0.1869 16926TIP3 H121677 8.747 2.107 1.857 0.0415 2.0445 1.6383 16926TIP3 H221678 8.878 2.069 1.792 -1.8706 -0.4686 -0.9919 16927TIP3 OH221679 4.723 3.459 11.800 0.5711 0.0555 -0.2880 16927TIP3 H121680 4.758 3.494 11.882 0.4319 -0.2643 -0.0886 16927TIP3 H221681 4.650 3.403 11.828 -0.0088 0.6000 -0.6837 16928TIP3 OH221682 3.988 11.822 1.898 0.4747 -0.3190 -0.2792 16928TIP3 H121683 4.014 11.815 1.806 -0.8386 -0.8360 -0.6355 16928TIP3 H221684 3.906 11.872 1.896 -0.6919 -2.0767 0.3597 16929TIP3 OH221685 5.336 0.507 1.531 -0.3487 0.6180 -0.2854 16929TIP3 H121686 5.314 0.596 1.504 0.3286 1.3275 1.3422 16929TIP3 H221687 5.418 0.487 1.485 0.2101 1.3793 0.3444 16930TIP3 OH221688 10.549 0.157 12.675 0.4181 -0.5513 0.0602 16930TIP3 H121689 10.641 0.154 12.703 1.4513 0.9952 -2.7682 16930TIP3 H221690 10.535 0.074 12.630 -0.1290 -1.4601 1.8028 16931TIP3 OH221691 9.911 7.724 12.432 -0.4376 -0.0998 -0.0182 16931TIP3 H121692 9.970 7.798 12.414 0.0915 -0.4772 0.1148 16931TIP3 H221693 9.935 7.696 12.520 -1.6058 0.4496 0.4858 16932TIP3 OH221694 9.051 3.132 10.732 -0.2178 0.1334 0.1983 16932TIP3 H121695 9.137 3.144 10.772 -0.2990 -1.2836 0.8185 16932TIP3 H221696 8.993 3.188 10.783 0.8284 4.1992 -2.4763 16933TIP3 OH221697 0.982 6.903 0.056 0.1253 0.0776 -0.4763 16933TIP3 H121698 0.947 6.859 0.134 1.3864 -1.7367 -0.8750 16933TIP3 H221699 1.003 6.992 0.086 1.2787 -0.7882 1.4857 16934TIP3 OH221700 8.019 1.170 1.480 0.1337 0.0269 0.1504 16934TIP3 H121701 8.094 1.215 1.440 2.1938 -1.2142 2.3404 16934TIP3 H221702 7.972 1.239 1.526 0.2043 0.7503 -0.8238 16935TIP3 OH221703 7.531 7.629 14.577 -0.0165 0.6038 -0.2497 16935TIP3 H121704 7.560 7.716 14.550 0.5939 0.9232 1.2826 16935TIP3 H221705 7.561 7.621 14.668 -2.5823 -0.0611 0.6276 16936TIP3 OH221706 5.726 9.632 1.404 0.3349 -0.4959 0.3135 16936TIP3 H121707 5.804 9.609 1.454 0.5881 0.7063 0.4948 16936TIP3 H221708 5.702 9.719 1.436 0.1680 0.0616 -1.2548 16937TIP3 OH221709 6.936 6.400 13.185 0.0495 0.4033 0.1099 16937TIP3 H121710 6.859 6.442 13.145 0.1123 1.9590 1.5358 16937TIP3 H221711 6.971 6.466 13.245 1.6340 -0.8323 0.6021 16938TIP3 OH221712 3.414 10.821 5.080 0.9584 -0.2260 0.1700 16938TIP3 H121713 3.355 10.889 5.112 -0.5498 -1.1195 -0.6003 16938TIP3 H221714 3.484 10.818 5.145 0.0666 0.7309 1.2249 16939TIP3 OH221715 11.173 6.886 1.372 -0.7209 -0.5288 -0.1639 16939TIP3 H121716 11.150 6.930 1.453 -2.8868 -1.4550 -0.2220 16939TIP3 H221717 11.161 6.793 1.390 0.1428 -0.8555 -1.1411 16940TIP3 OH221718 6.053 6.133 11.862 0.5162 -0.4757 -0.4088 16940TIP3 H121719 6.117 6.133 11.790 0.1200 -0.6148 -0.7626 16940TIP3 H221720 5.968 6.126 11.819 0.2493 -0.1492 0.0560 16941TIP3 OH221721 0.250 11.396 2.926 0.1156 0.4940 -0.0639 16941TIP3 H121722 0.211 11.482 2.944 -1.4706 -0.1164 -0.4242 16941TIP3 H221723 0.212 11.370 2.842 0.7455 -0.4740 -0.0607 16942TIP3 OH221724 1.402 10.300 11.419 -0.2908 -0.1827 -0.1775 16942TIP3 H121725 1.448 10.265 11.496 0.9021 0.5622 -0.5247 16942TIP3 H221726 1.330 10.239 11.405 0.2325 -1.0606 0.7582 16943TIP3 OH221727 2.043 8.930 3.227 -0.1254 0.2256 -0.1079 16943TIP3 H121728 2.111 8.959 3.167 -0.2860 0.9577 0.0591 16943TIP3 H221729 1.967 8.915 3.170 0.0155 -0.0773 -0.2207 16944TIP3 OH221730 11.805 3.267 12.567 0.3786 0.0717 0.7545 16944TIP3 H121731 11.755 3.309 12.637 0.1528 1.1101 -0.0036 16944TIP3 H221732 11.766 3.181 12.559 -0.4318 0.3991 1.0568 16945TIP3 OH221733 4.711 1.094 11.991 0.0963 -0.6210 0.1982 16945TIP3 H121734 4.635 1.135 12.033 1.7252 2.3153 0.5397 16945TIP3 H221735 4.708 1.125 11.901 1.1824 0.0623 0.3739 16946TIP3 OH221736 1.175 5.887 10.906 0.3216 0.1009 -0.5705 16946TIP3 H121737 1.264 5.864 10.932 0.0704 1.9640 2.4431 16946TIP3 H221738 1.148 5.816 10.848 3.2717 -1.2148 -0.5138 16947TIP3 OH221739 3.942 7.855 12.700 0.0033 0.2588 0.1234 16947TIP3 H121740 4.025 7.887 12.737 0.7483 -0.2908 -0.9901 16947TIP3 H221741 3.891 7.827 12.776 -0.5365 3.5905 1.1553 16948TIP3 OH221742 7.601 5.648 1.065 -0.0039 -0.5070 0.4562 16948TIP3 H121743 7.642 5.708 1.128 -0.0372 -0.8180 0.7821 16948TIP3 H221744 7.630 5.679 0.980 1.2936 -0.9799 0.6937 16949TIP3 OH221745 5.119 3.836 11.763 -0.0659 -0.1326 0.1121 16949TIP3 H121746 5.185 3.828 11.832 0.6502 -1.7581 -0.7072 16949TIP3 H221747 5.169 3.847 11.682 -0.8269 -0.3467 -0.3986 16950TIP3 OH221748 5.475 10.177 0.381 0.0698 0.3580 0.0029 16950TIP3 H121749 5.519 10.170 0.466 -0.9154 1.7611 0.6742 16950TIP3 H221750 5.385 10.151 0.399 -0.2430 1.0635 -0.5108 16951TIP3 OH221751 5.166 1.207 13.539 -0.0224 0.1733 -0.0391 16951TIP3 H121752 5.180 1.284 13.483 1.0159 0.5725 0.7342 16951TIP3 H221753 5.250 1.161 13.538 0.4000 0.7919 2.0528 16952TIP3 OH221754 9.221 6.619 4.976 0.2717 0.0875 0.1115 16952TIP3 H121755 9.307 6.623 5.019 0.1999 -2.0524 0.5348 16952TIP3 H221756 9.185 6.534 5.001 -1.6019 0.5590 -0.8041 16953TIP3 OH221757 6.549 8.857 2.046 -0.1483 0.3692 0.1539 16953TIP3 H121758 6.509 8.803 1.978 -3.0770 0.5381 1.6036 16953TIP3 H221759 6.564 8.797 2.119 0.0849 0.8033 0.4693 16954TIP3 OH221760 8.016 9.423 4.845 -0.2181 -0.0155 0.2650 16954TIP3 H121761 7.941 9.465 4.803 0.1115 1.5937 1.1767 16954TIP3 H221762 8.013 9.455 4.936 0.4045 -1.5500 0.8523 16955TIP3 OH221763 4.965 11.180 4.102 0.8714 0.2691 -0.0892 16955TIP3 H121764 5.010 11.225 4.174 -1.3775 2.4285 0.1154 16955TIP3 H221765 4.939 11.251 4.043 -2.9296 -0.6320 0.2472 16956TIP3 OH221766 11.691 7.747 1.907 0.3035 0.2668 -0.0143 16956TIP3 H121767 11.731 7.668 1.943 0.6061 1.1263 1.6258 16956TIP3 H221768 11.597 7.729 1.905 0.4503 -0.4839 -0.6177 16957TIP3 OH221769 9.208 9.113 3.854 0.6440 -0.2345 -0.5498 16957TIP3 H121770 9.180 9.194 3.811 -0.7655 -0.5380 -0.2397 16957TIP3 H221771 9.304 9.122 3.861 0.3766 2.2492 1.1658 16958TIP3 OH221772 5.036 7.372 1.202 0.5328 0.2113 0.1579 16958TIP3 H121773 4.945 7.402 1.193 1.0411 1.3609 -1.8699 16958TIP3 H221774 5.066 7.361 1.112 2.2414 -0.7035 0.8028 16959TIP3 OH221775 4.062 9.198 1.779 0.4974 -0.1408 -0.3081 16959TIP3 H121776 4.117 9.130 1.739 0.7621 -0.6182 0.8161 16959TIP3 H221777 4.106 9.280 1.758 1.1102 -0.4468 -0.2400 16960TIP3 OH221778 4.828 0.163 0.177 -0.1619 0.6803 0.6988 16960TIP3 H121779 4.838 0.225 0.104 -0.9309 -1.9297 -1.8090 16960TIP3 H221780 4.913 0.118 0.181 -0.7372 -0.5348 -0.0084 16961TIP3 OH221781 1.200 4.533 11.549 0.6101 1.0016 -0.5004 16961TIP3 H121782 1.140 4.565 11.616 1.5930 0.0759 0.8807 16961TIP3 H221783 1.174 4.442 11.536 1.2158 0.8146 -0.4397 16962TIP3 OH221784 7.324 4.210 3.785 1.1079 0.1199 0.1381 16962TIP3 H121785 7.320 4.301 3.813 -0.1916 -0.6034 2.5578 16962TIP3 H221786 7.416 4.185 3.797 1.4037 0.9995 -0.2417 16963TIP3 OH221787 4.629 8.764 11.960 -0.5350 0.3511 -0.5012 16963TIP3 H121788 4.664 8.677 11.982 -0.6540 0.3578 -0.2894 16963TIP3 H221789 4.653 8.776 11.868 1.5584 1.0885 0.0737 16964TIP3 OH221790 3.813 11.471 11.285 -0.1894 -0.1587 0.3836 16964TIP3 H121791 3.834 11.426 11.204 -0.3437 -0.7344 0.6575 16964TIP3 H221792 3.883 11.445 11.346 -1.0112 -1.1236 0.9449 16965TIP3 OH221793 3.419 9.843 15.063 -0.3111 0.0468 -0.6191 16965TIP3 H121794 3.342 9.806 15.020 -0.2261 0.0046 -0.7367 16965TIP3 H221795 3.483 9.772 15.061 -0.3179 0.0321 -0.3897 16966TIP3 OH221796 9.711 6.179 0.594 -0.0696 -0.0704 0.0775 16966TIP3 H121797 9.655 6.190 0.517 1.3364 0.7540 -0.8657 16966TIP3 H221798 9.729 6.085 0.597 -0.7920 -0.2213 -0.1093 16967TIP3 OH221799 2.541 1.536 13.599 -0.1105 -0.9160 -0.0143 16967TIP3 H121800 2.631 1.513 13.576 0.3577 0.8306 -0.0656 16967TIP3 H221801 2.550 1.597 13.672 -1.3339 -1.7879 0.9024 16968TIP3 OH221802 3.364 9.907 0.549 0.4716 0.3574 -0.0391 16968TIP3 H121803 3.458 9.910 0.533 0.6251 -2.1085 -0.0291 16968TIP3 H221804 3.355 9.852 0.627 -1.0241 -0.7806 -0.9714 16969TIP3 OH221805 4.021 0.985 14.531 0.6766 -0.4136 -0.1493 16969TIP3 H121806 4.106 1.028 14.543 0.1310 0.7285 -0.2257 16969TIP3 H221807 4.013 0.928 14.607 2.0198 -1.4450 -0.7359 16970TIP3 OH221808 0.013 10.793 14.625 0.3155 -0.3840 -0.2022 16970TIP3 H121809 0.019 10.741 14.706 -0.1038 -0.1369 -0.0091 16970TIP3 H221810 12.103 10.732 14.560 1.2946 -0.7689 -0.3668 16971TIP3 OH221811 3.452 1.309 10.688 0.1666 -0.7489 -0.1285 16971TIP3 H121812 3.469 1.348 10.774 -1.9145 -0.8917 0.3969 16971TIP3 H221813 3.534 1.265 10.665 0.4728 -1.5634 2.2490 16972TIP3 OH221814 5.241 11.097 0.759 0.1031 0.1065 -0.0848 16972TIP3 H121815 5.263 11.187 0.780 -3.8006 1.2750 -0.1461 16972TIP3 H221816 5.221 11.099 0.665 1.1400 -1.1352 -0.3557 16973TIP3 OH221817 9.451 10.346 2.338 0.4805 -0.2055 -0.4775 16973TIP3 H121818 9.491 10.265 2.306 1.0768 -0.0412 -0.1665 16973TIP3 H221819 9.521 10.411 2.333 0.1797 0.1503 -0.1625 16974TIP3 OH221820 10.949 4.846 12.911 0.4331 0.6580 0.4101 16974TIP3 H121821 10.960 4.772 12.852 1.1075 0.3356 0.9232 16974TIP3 H221822 11.033 4.891 12.909 -0.0521 1.5808 -0.1029 16975TIP3 OH221823 4.549 6.511 15.088 0.0867 -0.5051 1.0560 16975TIP3 H121824 4.482 6.481 15.028 0.1903 0.4518 0.4458 16975TIP3 H221825 4.501 6.545 15.164 -0.2056 1.3610 0.0809 16976TIP3 OH221826 7.006 6.515 11.951 -0.0172 0.0448 -0.0365 16976TIP3 H121827 7.064 6.469 11.890 0.7187 2.0789 -0.9543 16976TIP3 H221828 7.044 6.500 12.037 0.3067 -0.8653 -0.3283 16977TIP3 OH221829 10.689 4.064 0.742 -0.0884 -0.0353 0.3024 16977TIP3 H121830 10.778 4.090 0.716 -0.1686 -0.3075 -0.2511 16977TIP3 H221831 10.694 4.055 0.837 0.3889 0.2876 0.3128 16978TIP3 OH221832 6.179 4.257 0.317 0.2948 -0.3746 -0.3404 16978TIP3 H121833 6.134 4.311 0.252 0.9673 0.2326 -0.3115 16978TIP3 H221834 6.268 4.293 0.320 -0.3257 1.2605 2.6918 16979TIP3 OH221835 2.066 1.557 2.473 -0.1859 -0.1617 0.0639 16979TIP3 H121836 2.056 1.636 2.421 0.3004 -1.6856 -2.5548 16979TIP3 H221837 2.146 1.571 2.523 -0.4842 1.2397 0.1835 16980TIP3 OH221838 1.864 9.588 5.389 0.6930 -0.2932 -0.6367 16980TIP3 H121839 1.769 9.597 5.383 0.7990 2.0752 0.2095 16980TIP3 H221840 1.884 9.508 5.340 -1.6913 -0.7221 -1.0231 16981TIP3 OH221841 10.625 9.953 0.680 -0.0485 -0.3045 -0.3675 16981TIP3 H121842 10.573 9.958 0.760 1.5926 0.6936 0.6935 16981TIP3 H221843 10.703 10.006 0.698 -1.1095 2.9007 -3.7737 16982TIP3 OH221844 6.792 2.068 8.744 -0.1038 0.5302 0.0139 16982TIP3 H121845 6.723 2.127 8.776 0.7731 0.1316 2.9749 16982TIP3 H221846 6.780 2.066 8.649 -2.9257 1.9796 0.2360 16983TIP3 OH221847 5.735 4.282 2.356 -0.1145 0.1374 0.1881 16983TIP3 H121848 5.749 4.233 2.437 0.0402 1.7415 1.1707 16983TIP3 H221849 5.640 4.297 2.353 -0.3644 -1.4154 -0.8696 16984TIP3 OH221850 4.403 4.553 3.948 0.4174 -0.5912 0.2254 16984TIP3 H121851 4.468 4.505 3.897 0.2430 -1.4784 0.8090 16984TIP3 H221852 4.422 4.645 3.932 0.3421 -0.8339 -1.4738 16985TIP3 OH221853 5.633 11.439 4.802 0.2821 0.2486 0.5288 16985TIP3 H121854 5.638 11.422 4.708 2.2334 1.3698 0.3686 16985TIP3 H221855 5.582 11.519 4.810 -2.6215 -1.4908 0.7374 16986TIP3 OH221856 7.661 6.845 12.402 -0.0124 0.1827 0.2123 16986TIP3 H121857 7.673 6.931 12.363 -1.5565 0.3492 0.0624 16986TIP3 H221858 7.666 6.784 12.328 -0.9440 0.3298 0.0190 16987TIP3 OH221859 10.918 1.628 14.230 -0.2411 -0.1390 -0.1388 16987TIP3 H121860 10.986 1.684 14.267 0.6441 -0.8557 -0.6381 16987TIP3 H221861 10.869 1.596 14.306 0.5330 -0.3009 0.3069 16988TIP3 OH221862 8.204 9.822 5.616 -0.3851 -0.7103 -0.2735 16988TIP3 H121863 8.249 9.805 5.698 -1.8076 0.3094 0.7748 16988TIP3 H221864 8.241 9.905 5.585 -0.0247 -0.9690 -0.5344 16989TIP3 OH221865 2.602 1.690 0.788 -0.5400 -0.2401 0.0522 16989TIP3 H121866 2.637 1.772 0.822 -0.8346 0.0932 -0.4398 16989TIP3 H221867 2.669 1.660 0.727 -1.6525 1.0861 -1.9273 16990TIP3 OH221868 10.466 3.074 1.876 0.1291 -0.4312 -0.3631 16990TIP3 H121869 10.466 3.144 1.810 -0.4313 -0.6317 -0.5882 16990TIP3 H221870 10.497 2.997 1.828 -0.6938 -0.6787 -0.5169 16991TIP3 OH221871 6.100 9.564 2.301 0.2945 -0.1877 -0.3095 16991TIP3 H121872 6.026 9.596 2.250 0.9164 -0.3845 -1.3474 16991TIP3 H221873 6.086 9.470 2.307 -0.2096 -0.0714 0.6118 16992TIP3 OH221874 4.237 6.550 4.767 0.0337 0.3748 0.1905 16992TIP3 H121875 4.331 6.563 4.756 0.0760 -0.5459 -0.6329 16992TIP3 H221876 4.200 6.568 4.681 -0.4599 -0.0149 0.3184 16993TIP3 OH221877 10.721 8.950 15.133 0.2453 0.4663 -0.7435 16993TIP3 H121878 10.644 8.901 15.105 0.5083 0.1997 -1.0086 16993TIP3 H221879 10.782 8.884 15.165 0.6932 0.5834 -1.3188 16994TIP3 OH221880 8.371 8.206 9.720 0.2220 -0.5931 0.2992 16994TIP3 H121881 8.384 8.206 9.626 0.7659 1.2430 0.3266 16994TIP3 H221882 8.456 8.235 9.756 -0.4827 0.4164 1.2233 16995TIP3 OH221883 3.738 5.795 10.364 0.0027 -0.3628 -0.3553 16995TIP3 H121884 3.682 5.859 10.407 -1.1219 -0.9593 -0.8792 16995TIP3 H221885 3.803 5.772 10.430 -1.1845 -0.6590 0.7520 16996TIP3 OH221886 1.137 8.396 11.541 0.8415 -0.2666 -0.1695 16996TIP3 H121887 1.148 8.428 11.452 0.2950 0.5573 0.0467 16996TIP3 H221888 1.127 8.475 11.594 -1.9717 -0.7581 0.1947 16997TIP3 OH221889 5.286 3.528 13.743 0.3166 0.0737 0.5142 16997TIP3 H121890 5.354 3.595 13.730 -0.1947 0.4377 -0.3771 16997TIP3 H221891 5.335 3.446 13.748 0.7589 0.1144 -1.9829 16998TIP3 OH221892 6.954 9.743 10.984 0.0102 -0.0577 -0.1764 16998TIP3 H121893 6.934 9.661 11.029 -1.8319 0.6850 0.4325 16998TIP3 H221894 7.030 9.778 11.031 0.3886 -1.0695 -0.0129 16999TIP3 OH221895 11.908 2.354 0.597 0.6516 -0.0193 -0.5233 16999TIP3 H121896 11.999 2.358 0.626 0.9712 -1.2679 -1.2833 16999TIP3 H221897 11.910 2.397 0.511 0.4312 0.3389 -0.3509 17000TIP3 OH221898 0.961 10.860 13.311 0.3240 0.4309 -0.3041 17000TIP3 H121899 0.979 10.875 13.218 0.3537 -1.1586 -0.5955 17000TIP3 H221900 0.918 10.774 13.313 -1.2851 1.2267 1.0065 17001TIP3 OH221901 11.659 1.142 9.961 0.4704 0.2974 0.6845 17001TIP3 H121902 11.704 1.104 10.037 -0.2941 2.5257 2.3458 17001TIP3 H221903 11.729 1.171 9.903 1.1304 0.6702 1.6533 17002TIP3 OH221904 4.438 0.141 14.081 -0.2419 0.6628 -0.0623 17002TIP3 H121905 4.478 0.151 14.168 -1.2163 1.3104 0.3318 17002TIP3 H221906 4.399 0.226 14.063 0.1183 0.5966 -1.2414 17003TIP3 OH221907 5.613 0.875 0.316 0.0819 0.3959 -0.2933 17003TIP3 H121908 5.594 0.791 0.358 1.7829 0.1379 0.0476 17003TIP3 H221909 5.528 0.908 0.288 -0.9029 -0.2906 1.7247 17004TIP3 OH221910 5.853 7.261 13.345 0.0671 -0.1325 0.1634 17004TIP3 H121911 5.874 7.321 13.273 2.9365 -1.2093 -0.0120 17004TIP3 H221912 5.938 7.235 13.380 -0.9792 -4.0029 0.3160 17005TIP3 OH221913 1.624 11.607 13.503 0.5574 -0.0617 0.5320 17005TIP3 H121914 1.532 11.609 13.529 0.7252 1.4424 1.1238 17005TIP3 H221915 1.670 11.652 13.575 1.6227 0.0765 -0.2086 17006TIP3 OH221916 4.067 2.358 12.300 0.2630 0.1505 0.8058 17006TIP3 H121917 3.984 2.368 12.347 -1.3586 -0.0438 -1.8609 17006TIP3 H221918 4.058 2.276 12.251 1.9549 0.2395 0.2692 17007TIP3 OH221919 8.164 10.336 11.388 -0.0584 0.1286 -0.4882 17007TIP3 H121920 8.163 10.420 11.433 1.7741 1.2106 -2.2632 17007TIP3 H221921 8.073 10.318 11.368 -0.4458 2.1346 -0.7797 17008TIP3 OH221922 0.920 7.920 9.914 -0.1529 -0.3430 0.6723 17008TIP3 H121923 0.841 7.973 9.931 -0.0651 -0.2740 0.8633 17008TIP3 H221924 0.960 7.908 10.000 -0.9924 -2.0331 0.8635 17009TIP3 OH221925 7.106 8.028 14.484 0.2444 0.3431 0.5092 17009TIP3 H121926 7.027 7.995 14.441 0.3739 -0.0621 0.5700 17009TIP3 H221927 7.099 8.123 14.480 0.3727 0.3159 -0.6145 17010TIP3 OH221928 7.860 9.006 13.855 -0.2984 0.2127 -0.3539 17010TIP3 H121929 7.919 9.001 13.780 -0.0962 0.1852 -0.1944 17010TIP3 H221930 7.892 8.939 13.916 -0.8524 -0.2059 -0.5157 17011TIP3 OH221931 4.869 0.298 15.415 -0.4743 0.0018 0.9922 17011TIP3 H121932 4.881 0.259 15.328 1.1494 -0.2564 1.3048 17011TIP3 H221933 4.866 0.392 15.398 -1.2191 -0.0863 0.5674 17012TIP3 OH221934 11.982 4.836 11.105 0.7858 -0.1233 -1.2348 17012TIP3 H121935 12.034 4.839 11.185 0.6910 -2.5538 -0.9938 17012TIP3 H221936 12.046 4.840 11.035 0.9887 0.5070 -1.0216 17013TIP3 OH221937 8.805 8.299 10.663 -0.3067 0.5423 -0.0192 17013TIP3 H121938 8.742 8.266 10.727 -0.1127 -1.0868 -0.6408 17013TIP3 H221939 8.885 8.249 10.678 0.1875 1.1185 -0.6217 17014TIP3 OH221940 1.990 8.423 4.818 0.0116 -0.1648 0.0028 17014TIP3 H121941 2.071 8.467 4.844 -0.4004 0.5243 0.1730 17014TIP3 H221942 1.933 8.430 4.894 -1.0078 1.3728 -0.8291 17015TIP3 OH221943 7.572 1.378 13.960 -0.3202 -0.2264 -0.5080 17015TIP3 H121944 7.627 1.379 13.883 0.9516 -0.0596 0.3717 17015TIP3 H221945 7.531 1.465 13.962 -0.5804 -0.3339 -1.1405 17016TIP3 OH221946 1.296 2.651 5.808 0.0246 0.9051 0.3136 17016TIP3 H121947 1.300 2.555 5.807 0.6871 0.9366 0.0289 17016TIP3 H221948 1.249 2.674 5.728 0.1435 0.8368 0.2254 17017TIP3 OH221949 9.973 5.629 10.910 0.3349 -0.3124 -0.2773 17017TIP3 H121950 10.053 5.626 10.857 1.8358 -1.2690 1.8813 17017TIP3 H221951 9.987 5.704 10.969 -1.4707 0.9900 -1.4175 17018TIP3 OH221952 1.385 11.132 2.279 -0.0193 0.2028 0.1302 17018TIP3 H121953 1.369 11.224 2.260 -1.7734 0.1197 0.9892 17018TIP3 H221954 1.392 11.128 2.375 2.0303 -0.3089 0.0104 17019TIP3 OH221955 10.556 8.447 10.641 -0.0988 0.5517 0.3202 17019TIP3 H121956 10.474 8.434 10.593 0.1450 -0.6724 0.1872 17019TIP3 H221957 10.549 8.535 10.677 -2.3219 -0.1575 1.9152 17020TIP3 OH221958 4.932 3.211 14.426 -0.2353 0.6418 0.2880 17020TIP3 H121959 4.960 3.204 14.517 1.1490 -2.5549 -0.2565 17020TIP3 H221960 4.887 3.296 14.421 0.5943 1.4116 3.6356 17021TIP3 OH221961 4.911 0.455 13.185 -0.2962 0.1223 -0.7611 17021TIP3 H121962 4.902 0.540 13.228 0.4329 0.2299 -0.8136 17021TIP3 H221963 4.838 0.451 13.123 -0.5163 0.5689 -0.5361 17022TIP3 OH221964 2.162 10.153 0.497 -0.0087 0.5123 -0.3882 17022TIP3 H121965 2.178 10.245 0.517 0.5185 0.7424 -1.7188 17022TIP3 H221966 2.132 10.153 0.406 2.7706 -0.8063 -1.4309 17023TIP3 OH221967 10.670 9.987 14.712 0.0096 0.1606 -1.0033 17023TIP3 H121968 10.618 9.914 14.747 0.9809 -0.3452 -0.5723 17023TIP3 H221969 10.631 10.065 14.751 -0.6423 -0.1801 -0.9627 17024TIP3 OH221970 6.308 0.280 8.683 0.0776 0.0717 0.0482 17024TIP3 H121971 6.324 0.375 8.686 -0.4960 0.1481 1.6847 17024TIP3 H221972 6.388 0.244 8.645 1.6097 0.9875 2.1873 17025TIP3 OH221973 3.137 2.200 1.962 0.2323 -0.2101 -0.2266 17025TIP3 H121974 3.111 2.256 1.888 0.4750 1.0709 0.6242 17025TIP3 H221975 3.144 2.260 2.036 0.6835 -1.3563 0.6875 17026TIP3 OH221976 7.923 2.989 3.845 0.5855 -0.2359 -0.0587 17026TIP3 H121977 7.927 2.897 3.873 1.3032 -0.2123 -0.0568 17026TIP3 H221978 7.830 3.005 3.828 0.4946 -1.0795 -0.4351 17027TIP3 OH221979 0.346 5.562 13.071 0.7971 -0.1521 0.2720 17027TIP3 H121980 0.409 5.619 13.025 -0.1702 1.0153 0.3366 17027TIP3 H221981 0.398 5.518 13.138 1.6325 0.4627 0.0527 17028TIP3 OH221982 4.376 7.259 14.815 -0.2178 0.0079 0.4018 17028TIP3 H121983 4.466 7.277 14.791 0.1643 -1.3088 0.7430 17028TIP3 H221984 4.328 7.258 14.732 0.4529 -1.1590 0.0022 17029TIP3 OH221985 1.466 11.494 10.406 -0.4843 -0.0653 -0.2758 17029TIP3 H121986 1.479 11.578 10.363 2.3318 -0.8042 -1.0431 17029TIP3 H221987 1.373 11.475 10.394 -0.8555 2.1845 -1.4367 17030TIP3 OH221988 0.441 2.984 10.845 -0.1924 0.4014 0.6726 17030TIP3 H121989 0.402 3.062 10.885 -0.7116 1.9015 -2.4300 17030TIP3 H221990 0.492 3.018 10.772 2.0838 -2.0164 0.9899 17031TIP3 OH221991 12.095 6.810 14.243 0.5730 0.5541 -0.2708 17031TIP3 H121992 12.057 6.785 14.159 -1.0256 -0.7540 0.7823 17031TIP3 H221993 0.001 6.727 14.282 -2.8614 0.3423 2.3681 17032TIP3 OH221994 11.841 0.785 12.944 -0.4769 0.0766 -0.0399 17032TIP3 H121995 11.815 0.752 12.858 0.0698 -0.5757 0.0301 17032TIP3 H221996 11.850 0.706 12.998 0.1441 0.3931 0.3414 17033TIP3 OH221997 6.472 0.083 10.328 -0.5339 0.3980 0.0627 17033TIP3 H121998 6.557 0.040 10.316 -0.8340 -0.1825 -0.0489 17033TIP3 H221999 6.419 0.052 10.254 -1.0753 0.1473 0.5423 17034TIP3 OH222000 11.293 0.594 0.500 -0.5046 -0.7685 -0.6388 17034TIP3 H122001 11.272 0.687 0.510 0.7915 -0.6996 2.6219 17034TIP3 H222002 11.224 0.549 0.548 1.9824 -0.9912 3.1291 17035TIP3 OH222003 4.381 0.813 1.278 0.0617 -0.0895 -0.2319 17035TIP3 H122004 4.433 0.881 1.320 0.2013 -0.8667 0.8846 17035TIP3 H222005 4.444 0.744 1.257 0.0768 0.4383 -2.1465 17036TIP3 OH222006 10.871 9.190 11.455 0.4210 0.0847 -0.0262 17036TIP3 H122007 10.934 9.229 11.515 -0.3080 0.8772 0.2471 17036TIP3 H222008 10.859 9.101 11.487 -0.4003 0.6703 1.3800 17037TIP3 OH222009 0.960 5.512 1.154 -0.7535 0.1803 -0.4787 17037TIP3 H122010 1.006 5.444 1.203 1.2103 0.9819 -1.1059 17037TIP3 H222011 0.999 5.594 1.183 -1.0686 0.8289 -1.7804 17038TIP3 OH222012 3.586 1.016 11.504 -0.2454 -0.5348 -0.5727 17038TIP3 H122013 3.605 1.088 11.444 -1.9571 0.6341 0.2026 17038TIP3 H222014 3.624 1.044 11.588 -0.5395 -0.7425 -0.3699 17039TIP3 OH222015 10.293 4.144 2.029 0.1371 0.1045 -0.2023 17039TIP3 H122016 10.276 4.052 2.009 -0.5389 0.5475 -1.8167 17039TIP3 H222017 10.256 4.157 2.117 0.2506 -1.1481 0.0516 17040TIP3 OH222018 6.697 1.247 10.961 -0.7302 -0.0587 -0.4605 17040TIP3 H122019 6.721 1.201 10.881 0.2812 -0.6616 0.1652 17040TIP3 H222020 6.639 1.186 11.007 -1.1150 0.1865 -0.6179 17041TIP3 OH222021 3.238 8.683 14.658 0.4637 -0.2582 0.3987 17041TIP3 H122022 3.161 8.735 14.635 -0.5090 -2.1288 -0.8260 17041TIP3 H222023 3.304 8.709 14.595 -0.4712 -1.4332 -1.1494 17042TIP3 OH222024 2.051 10.640 10.479 -0.0617 -0.2076 0.0007 17042TIP3 H122025 2.057 10.584 10.401 -0.3705 -2.1620 1.3287 17042TIP3 H222026 2.097 10.592 10.547 -1.2771 0.6491 1.4841 17043TIP3 OH222027 4.977 9.204 14.733 -0.3129 0.1726 0.3744 17043TIP3 H122028 5.025 9.170 14.808 -0.0339 -0.8406 -0.2461 17043TIP3 H222029 4.891 9.228 14.768 0.0625 0.4159 1.1526 17044TIP3 OH222030 1.296 6.552 2.391 -0.5349 0.0246 0.5034 17044TIP3 H122031 1.254 6.615 2.449 -2.0335 1.3629 -1.8366 17044TIP3 H222032 1.223 6.507 2.348 0.4138 0.0857 -1.2914 17045TIP3 OH222033 0.285 11.992 1.038 0.2360 -0.6736 0.0979 17045TIP3 H122034 0.236 12.050 0.979 0.2179 0.0874 0.8413 17045TIP3 H222035 0.335 11.936 0.979 -0.0024 -0.1233 -0.6540 17046TIP3 OH222036 7.404 3.126 11.465 0.0544 -0.0591 -0.1086 17046TIP3 H122037 7.329 3.067 11.466 -0.7636 0.9051 -1.4780 17046TIP3 H222038 7.400 3.168 11.379 2.3092 -0.1594 -0.3126 17047TIP3 OH222039 0.288 5.926 5.713 0.0517 0.2087 -0.0161 17047TIP3 H122040 0.229 5.999 5.731 0.5777 0.9630 -1.2176 17047TIP3 H222041 0.336 5.913 5.795 -1.3317 -0.0224 0.7880 17048TIP3 OH222042 5.211 0.503 1.094 0.1402 0.0743 0.5031 17048TIP3 H122043 5.253 0.551 1.022 -1.1691 -0.8012 -0.9313 17048TIP3 H222044 5.133 0.554 1.115 -1.2121 -1.2308 -0.9706 17049TIP3 OH222045 9.115 10.972 15.378 0.0211 0.2011 0.4665 17049TIP3 H122046 9.151 10.887 15.352 -1.9052 -0.3876 -0.4805 17049TIP3 H222047 9.123 11.026 15.299 -1.8024 -0.1893 -0.0228 17050TIP3 OH222048 5.748 3.490 4.532 -0.4995 0.1953 0.2140 17050TIP3 H122049 5.654 3.489 4.551 -0.5692 -1.4483 -0.1139 17050TIP3 H222050 5.780 3.405 4.561 0.6410 0.2184 -0.8757 17051TIP3 OH222051 8.878 11.776 0.247 -0.4754 -0.1774 -0.4622 17051TIP3 H122052 8.918 11.735 0.324 -0.5142 1.1020 0.2598 17051TIP3 H222053 8.879 11.869 0.266 0.5617 0.2897 -2.5163 17052TIP3 OH222054 5.735 8.871 9.647 -0.6574 -0.5559 -0.0206 17052TIP3 H122055 5.785 8.923 9.710 0.3823 -0.2639 -1.0586 17052TIP3 H222056 5.644 8.881 9.676 -0.2162 -0.4148 1.4085 17053TIP3 OH222057 1.144 8.917 3.762 0.3846 -0.1808 -0.1404 17053TIP3 H122058 1.121 8.954 3.847 -1.2666 -1.0889 -0.1335 17053TIP3 H222059 1.097 8.833 3.760 -0.6034 0.3575 -2.4007 17054TIP3 OH222060 1.603 7.169 9.795 0.7529 -0.4634 0.0331 17054TIP3 H122061 1.638 7.105 9.733 -0.4797 0.2423 -1.4487 17054TIP3 H222062 1.567 7.239 9.741 0.5189 0.6721 1.5780 17055TIP3 OH222063 4.150 6.069 5.131 0.5817 0.0487 0.3154 17055TIP3 H122064 4.122 6.112 5.050 -0.4617 0.6910 1.0011 17055TIP3 H222065 4.166 5.978 5.105 0.2440 0.2412 -0.6037 17056TIP3 OH222066 2.693 8.171 13.477 -0.0167 0.2814 0.2397 17056TIP3 H122067 2.633 8.209 13.412 -1.1840 0.9808 1.6661 17056TIP3 H222068 2.762 8.236 13.485 0.5959 -0.2069 -0.9109 17057TIP3 OH222069 9.352 11.685 3.738 0.8302 -0.1916 -0.4380 17057TIP3 H122070 9.279 11.667 3.796 -0.0597 -1.8241 -1.9780 17057TIP3 H222071 9.354 11.781 3.731 0.0307 -0.0380 1.0652 17058TIP3 OH222072 0.546 4.969 2.845 0.5357 -0.4116 0.2110 17058TIP3 H122073 0.571 4.975 2.753 -0.7974 0.7766 -0.1149 17058TIP3 H222074 0.601 5.035 2.888 0.6626 -0.4740 0.1466 17059TIP3 OH222075 0.723 6.070 15.388 -0.6182 0.3094 -0.1327 17059TIP3 H122076 0.779 5.998 15.359 -0.7743 0.5652 -1.0904 17059TIP3 H222077 0.754 6.091 0.015 0.4960 0.1537 -0.4827 17060TIP3 OH222078 6.939 2.445 11.724 0.0749 -0.1116 -0.0146 17060TIP3 H122079 6.925 2.437 11.630 0.5347 1.0901 -0.1971 17060TIP3 H222080 6.965 2.536 11.737 -1.1664 0.0667 1.4410 17061TIP3 OH222081 2.849 8.438 5.195 -0.2973 -0.7777 0.0712 17061TIP3 H122082 2.905 8.375 5.149 -0.5011 -2.3188 1.8363 17061TIP3 H222083 2.763 8.428 5.154 0.0592 -0.3618 -0.8148 17062TIP3 OH222084 3.246 10.412 4.673 0.3089 -0.7020 -0.4245 17062TIP3 H122085 3.253 10.405 4.768 0.4693 0.4997 -0.3269 17062TIP3 H222086 3.155 10.438 4.657 0.4995 -0.0847 -0.5328 17063TIP3 OH222087 9.860 6.840 2.865 0.0379 0.1305 0.2580 17063TIP3 H122088 9.899 6.812 2.948 1.7781 0.5039 -0.4020 17063TIP3 H222089 9.862 6.762 2.810 -2.0237 -0.3908 0.8337 17064TIP3 OH222090 11.172 8.362 3.651 0.0509 0.4333 -0.0890 17064TIP3 H122091 11.259 8.400 3.644 0.1038 0.4044 0.3457 17064TIP3 H222092 11.126 8.417 3.714 -0.3635 0.6558 -0.5819 17065TIP3 OH222093 2.125 5.190 0.252 -0.0096 0.3613 0.0690 17065TIP3 H122094 2.082 5.270 0.282 -0.4335 0.0283 0.3591 17065TIP3 H222095 2.144 5.142 0.332 -1.8076 -0.8758 -0.2071 17066TIP3 OH222096 9.168 3.064 14.021 -0.0459 0.2503 -0.4187 17066TIP3 H122097 9.194 3.031 13.935 -0.1676 1.4929 -0.9585 17066TIP3 H222098 9.248 3.104 14.056 -0.1300 0.2155 -0.1882 17067TIP3 OH222099 2.510 9.585 5.991 0.1122 0.3634 -0.0253 17067TIP3 H122100 2.602 9.611 5.996 0.1472 0.3644 -0.6802 17067TIP3 H222101 2.466 9.661 5.953 -0.7675 1.8281 3.5355 17068TIP3 OH222102 3.690 10.106 5.393 -0.9440 0.3741 0.6118 17068TIP3 H122103 3.758 10.128 5.329 -0.7757 -0.4817 0.4882 17068TIP3 H222104 3.610 10.102 5.342 -0.5625 -2.0378 0.0680 17069TIP3 OH222105 6.719 0.719 3.176 0.5153 0.1657 -0.2657 17069TIP3 H122106 6.665 0.739 3.100 0.3296 -0.9441 -0.4409 17069TIP3 H222107 6.702 0.626 3.194 -0.1616 0.6170 1.6890 17070TIP3 OH222108 6.853 0.999 11.110 0.2330 -0.0736 -0.2766 17070TIP3 H122109 6.832 1.068 11.173 -1.0584 -0.0197 -0.7411 17070TIP3 H222110 6.779 0.939 11.115 0.7677 -0.7871 -0.7629 17071TIP3 OH222111 11.074 7.832 15.124 -0.3315 -0.5334 0.2824 17071TIP3 H122112 11.093 7.769 15.054 3.2555 1.2482 -0.5902 17071TIP3 H222113 11.101 7.788 15.204 2.3030 -0.1902 -0.3386 17072TIP3 OH222114 2.771 11.626 2.840 -0.6337 0.4470 -0.1666 17072TIP3 H122115 2.721 11.619 2.759 -0.0119 -0.3527 -0.4867 17072TIP3 H222116 2.768 11.539 2.878 1.1568 0.1664 -0.5842 17073TIP3 OH222117 2.783 6.424 1.840 -0.1669 0.0231 0.8621 17073TIP3 H122118 2.696 6.438 1.878 -1.1234 -0.2825 -1.0884 17073TIP3 H222119 2.768 6.365 1.766 1.7519 -0.2102 0.6021 17074TIP3 OH222120 1.987 0.907 0.547 0.2160 -0.4537 0.1075 17074TIP3 H122121 2.037 0.927 0.626 0.5406 -0.0662 -0.1898 17074TIP3 H222122 1.933 0.831 0.571 -1.5015 1.1114 1.4501 17075TIP3 OH222123 7.281 9.036 2.446 -0.6300 -0.7762 -0.1530 17075TIP3 H122124 7.194 9.026 2.409 -0.4087 -2.4711 -0.3220 17075TIP3 H222125 7.336 9.062 2.372 -1.3623 2.8846 0.4356 17076TIP3 OH222126 8.388 10.374 11.243 -0.1931 -0.1057 0.7889 17076TIP3 H122127 8.383 10.441 11.175 -0.0818 0.3041 1.1752 17076TIP3 H222128 8.297 10.357 11.268 -0.2322 -0.2347 0.5555 17077TIP3 OH222129 1.422 8.516 2.278 0.7644 0.1788 -0.1233 17077TIP3 H122130 1.497 8.501 2.220 1.1861 0.2994 0.3836 17077TIP3 H222131 1.356 8.556 2.221 1.4004 0.8748 -0.3971 17078TIP3 OH222132 11.134 8.672 10.430 -0.0157 -0.4661 -0.5815 17078TIP3 H122133 11.180 8.716 10.358 1.3564 0.7618 0.9618 17078TIP3 H222134 11.203 8.625 10.477 -0.3544 1.0290 1.5215 17079TIP3 OH222135 10.525 1.396 0.032 0.0540 0.0390 -0.0261 17079TIP3 H122136 10.588 1.406 0.103 2.3151 -0.8901 -1.7822 17079TIP3 H222137 10.555 1.319 15.444 -4.6621 -2.9609 1.1605 17080TIP3 OH222138 1.888 2.070 4.571 -0.1935 -0.0632 -0.3602 17080TIP3 H122139 1.981 2.046 4.570 -0.0951 0.2884 -1.4400 17080TIP3 H222140 1.844 1.994 4.532 -0.0549 0.7488 -2.2461 17081TIP3 OH222141 8.534 4.537 13.425 0.2526 -1.0740 -0.4637 17081TIP3 H122142 8.521 4.465 13.487 -0.2939 -0.1752 0.4954 17081TIP3 H222143 8.463 4.598 13.443 1.8026 0.6552 0.1278 17082TIP3 OH222144 10.956 3.678 3.353 0.0660 -0.2413 0.0016 17082TIP3 H122145 10.995 3.619 3.288 0.9937 0.2859 0.0571 17082TIP3 H222146 10.896 3.622 3.403 -0.2592 -0.7658 -0.9590 17083TIP3 OH222147 6.302 1.681 3.845 0.1814 -0.0698 -0.1730 17083TIP3 H122148 6.240 1.625 3.798 0.2822 0.3844 -0.8685 17083TIP3 H222149 6.374 1.622 3.868 -0.4794 -0.5895 0.6141 17084TIP3 OH222150 5.782 10.260 15.079 -0.3280 0.3972 0.4808 17084TIP3 H122151 5.728 10.317 15.134 -0.8169 -1.9213 2.5958 17084TIP3 H222152 5.862 10.248 15.130 -0.8640 -1.9423 0.9039 17085TIP3 OH222153 6.414 1.550 13.351 -0.4663 -0.7547 -0.6368 17085TIP3 H122154 6.405 1.637 13.311 -1.7871 0.0036 1.1661 17085TIP3 H222155 6.457 1.497 13.283 -0.0641 1.1546 -1.9702 17086TIP3 OH222156 3.259 8.938 10.178 -0.2165 0.0006 -0.6096 17086TIP3 H122157 3.169 8.908 10.186 0.2150 -1.6059 -1.3529 17086TIP3 H222158 3.304 8.902 10.255 -0.1377 0.5407 -0.3989 17087TIP3 OH222159 4.758 4.763 4.619 -0.1869 -0.5454 -0.1256 17087TIP3 H122160 4.832 4.703 4.610 -0.6526 -0.9892 -1.1809 17087TIP3 H222161 4.690 4.726 4.562 -1.0675 0.0893 0.4955 17088TIP3 OH222162 4.313 10.455 2.748 0.4973 -0.0088 -0.4213 17088TIP3 H122163 4.309 10.363 2.773 -1.1275 -0.5643 -2.4541 17088TIP3 H222164 4.250 10.498 2.805 1.3289 -0.1033 0.6014 17089TIP3 OH222165 5.528 10.346 10.657 0.2275 0.0888 0.3559 17089TIP3 H122166 5.588 10.305 10.595 0.6015 0.1597 0.6696 17089TIP3 H222167 5.456 10.284 10.665 -0.9476 1.0742 -1.8706 17090TIP3 OH222168 0.996 3.261 12.072 -0.4376 -0.4130 -0.1550 17090TIP3 H122169 0.994 3.272 12.167 0.9008 -0.3754 -0.1117 17090TIP3 H222170 0.996 3.351 12.038 -1.6747 -0.4291 -0.2299 17091TIP3 OH222171 10.866 2.906 10.006 0.5935 0.2868 -0.1274 17091TIP3 H122172 10.809 2.970 9.963 1.2660 0.6716 -0.4714 17091TIP3 H222173 10.881 2.943 10.093 1.4444 0.9041 -0.5211 17092TIP3 OH222174 11.309 10.322 0.130 0.2155 -0.0175 0.1964 17092TIP3 H122175 11.219 10.353 0.128 -0.0137 -0.6600 0.3499 17092TIP3 H222176 11.359 10.388 0.082 -0.3739 0.2102 -0.1038 17093TIP3 OH222177 10.332 9.588 11.112 -0.9217 0.3779 0.0784 17093TIP3 H122178 10.345 9.519 11.047 0.0006 1.3721 -0.8361 17093TIP3 H222179 10.275 9.652 11.069 0.3183 1.4157 -0.0863 17094TIP3 OH222180 4.026 1.115 3.291 -0.1011 0.0811 0.3040 17094TIP3 H122181 3.939 1.098 3.327 0.1190 -0.5635 0.5552 17094TIP3 H222182 4.010 1.165 3.211 -0.6968 0.0211 0.3806 17095TIP3 OH222183 4.896 2.382 15.361 0.0899 -0.4482 -0.0527 17095TIP3 H122184 4.942 2.426 15.433 -2.4727 0.3393 1.2008 17095TIP3 H222185 4.910 2.289 15.378 2.0061 -0.2677 -0.3245 17096TIP3 OH222186 6.789 1.120 3.823 0.2714 0.1304 0.0443 17096TIP3 H122187 6.782 1.025 3.813 3.3144 -0.3301 1.1345 17096TIP3 H222188 6.760 1.137 3.913 2.3075 -0.2358 0.8215 17097TIP3 OH222189 8.983 8.712 0.938 0.0127 0.4058 0.3572 17097TIP3 H122190 8.974 8.802 0.906 -1.1262 0.1736 -0.0232 17097TIP3 H222191 8.999 8.722 1.032 1.2651 1.0325 0.0953 17098TIP3 OH222192 10.494 3.765 4.185 0.0769 -0.0460 0.0639 17098TIP3 H122193 10.488 3.859 4.196 -0.3354 0.0907 -1.2067 17098TIP3 H222194 10.413 3.730 4.222 1.1630 -0.1518 2.5876 17099TIP3 OH222195 0.628 0.444 14.099 0.3582 0.5879 -0.1312 17099TIP3 H122196 0.617 0.534 14.131 -0.9852 0.1190 0.7988 17099TIP3 H222197 0.548 0.399 14.125 0.9975 -0.8867 -0.6087 17100TIP3 OH222198 1.973 8.935 10.054 -0.4099 0.2190 -0.0892 17100TIP3 H122199 2.039 8.992 10.015 1.7220 -1.8923 0.2545 17100TIP3 H222200 1.917 8.910 9.980 1.2829 -0.7047 -1.1042 17101TIP3 OH222201 2.177 2.364 13.200 -0.6765 0.3432 -0.3581 17101TIP3 H122202 2.150 2.415 13.276 -1.6184 1.3592 -1.3462 17101TIP3 H222203 2.142 2.276 13.215 -1.1790 0.6376 0.1902 17102TIP3 OH222204 9.843 9.412 13.600 0.2330 -0.2521 -0.4397 17102TIP3 H122205 9.867 9.320 13.588 0.5681 -0.1190 -0.7988 17102TIP3 H222206 9.818 9.418 13.692 1.0313 -0.5193 -0.1945 17103TIP3 OH222207 8.167 3.982 1.265 -0.0987 -0.0225 -0.5867 17103TIP3 H122208 8.100 3.930 1.308 -1.4066 -0.1554 -2.6301 17103TIP3 H222209 8.140 4.073 1.280 0.3532 -0.0032 0.1850 17104TIP3 OH222210 5.951 3.167 1.244 0.4369 -0.0913 -0.2144 17104TIP3 H122211 5.901 3.191 1.166 -0.5739 -0.4056 0.3155 17104TIP3 H222212 5.885 3.159 1.313 0.6450 -4.4185 -0.2985 17105TIP3 OH222213 7.470 11.191 0.874 0.6871 -0.1611 0.3754 17105TIP3 H122214 7.506 11.152 0.794 0.2922 -0.7374 0.4719 17105TIP3 H222215 7.536 11.172 0.941 1.0710 0.4183 0.1770 17106TIP3 OH222216 10.431 6.806 3.386 -0.1532 -0.5436 0.2628 17106TIP3 H122217 10.371 6.874 3.415 0.3104 -0.2780 0.6288 17106TIP3 H222218 10.376 6.740 3.345 -0.5835 0.1559 -0.2968 17107TIP3 OH222219 11.416 1.166 10.248 0.0909 -0.6338 0.6182 17107TIP3 H122220 11.342 1.217 10.215 -0.2347 -0.1587 2.0167 17107TIP3 H222221 11.462 1.137 10.169 0.2988 1.8310 -0.2574 17108TIP3 OH222222 3.824 1.125 4.486 0.2819 -0.6082 -0.0295 17108TIP3 H122223 3.892 1.186 4.458 0.7865 -1.8394 -1.6582 17108TIP3 H222224 3.789 1.089 4.404 0.7080 -3.2281 0.8385 17109TIP3 OH222225 6.777 11.534 12.812 -0.4322 0.0881 -0.8321 17109TIP3 H122226 6.766 11.517 12.905 -0.1533 0.7984 -0.6610 17109TIP3 H222227 6.694 11.507 12.772 -0.3658 -0.6896 -0.4539 17110TIP3 OH222228 10.414 2.735 1.488 0.2873 -0.1644 0.2038 17110TIP3 H122229 10.391 2.803 1.424 -0.3993 -0.9611 -0.4238 17110TIP3 H222230 10.499 2.702 1.458 0.7734 0.6295 0.6958 17111TIP3 OH222231 2.587 10.457 12.548 -0.4113 -0.1047 -0.0231 17111TIP3 H122232 2.541 10.396 12.604 0.8838 -0.1146 1.0846 17111TIP3 H222233 2.613 10.529 12.606 0.4488 0.1717 -0.7144 17112TIP3 OH222234 0.388 2.360 13.543 0.5011 0.7649 0.4494 17112TIP3 H122235 0.381 2.265 13.547 -1.7446 0.8300 -0.5153 17112TIP3 H222236 0.427 2.384 13.627 -2.9050 -0.7735 2.6947 17113TIP3 OH222237 6.676 6.340 4.965 0.1887 0.3185 0.3599 17113TIP3 H122238 6.594 6.388 4.970 0.7368 1.6101 -1.6951 17113TIP3 H222239 6.659 6.270 4.902 0.4677 0.1979 0.4146 17114TIP3 OH222240 6.234 0.396 12.665 0.2466 -0.1037 -0.1107 17114TIP3 H122241 6.156 0.435 12.626 0.3991 -0.4716 -0.7975 17114TIP3 H222242 6.234 0.428 12.755 0.0446 0.9899 -0.4832 17115TIP3 OH222243 9.095 3.791 3.615 0.2975 0.1311 -0.6641 17115TIP3 H122244 9.127 3.859 3.555 0.7661 0.6613 0.1571 17115TIP3 H222245 9.077 3.716 3.559 -0.4795 1.0003 -1.6488 17116TIP3 OH222246 4.303 4.939 0.462 0.7311 -0.5056 0.4927 17116TIP3 H122247 4.302 4.997 0.386 1.2378 1.0209 1.6127 17116TIP3 H222248 4.241 4.979 0.523 -0.3100 -2.1698 0.6015 17117TIP3 OH222249 5.575 2.055 4.645 0.3027 0.6961 -0.7286 17117TIP3 H122250 5.493 2.049 4.693 0.0930 1.7634 -0.9372 17117TIP3 H222251 5.602 1.964 4.631 -0.0460 0.3595 0.6899 17118TIP3 OH222252 10.940 11.071 1.075 0.0346 0.0937 -0.5784 17118TIP3 H122253 10.931 11.167 1.075 -3.3390 -0.0702 -0.1328 17118TIP3 H222254 10.978 11.051 1.161 -1.1029 1.0017 0.1793 17119TIP3 OH222255 10.586 4.140 2.650 0.0602 0.0322 -0.1187 17119TIP3 H122256 10.621 4.228 2.660 2.5673 -0.5805 -2.3129 17119TIP3 H222257 10.602 4.098 2.734 1.9934 0.6848 -0.1288 17120TIP3 OH222258 1.736 7.297 1.629 0.7623 0.0374 -0.2678 17120TIP3 H122259 1.780 7.371 1.586 0.3094 0.8064 0.5605 17120TIP3 H222260 1.774 7.295 1.717 1.4707 -1.3399 -0.5787 17121TIP3 OH222261 1.315 5.662 0.328 -0.3569 -0.1994 0.2455 17121TIP3 H122262 1.391 5.604 0.333 -0.4107 -0.2322 0.8543 17121TIP3 H222263 1.349 5.743 0.289 -0.5465 -1.0490 -1.7465 17122TIP3 OH222264 2.196 8.573 10.875 -0.4168 -0.1850 0.5041 17122TIP3 H122265 2.278 8.528 10.853 -0.6253 0.3220 -1.4940 17122TIP3 H222266 2.204 8.592 10.969 1.4603 -0.7361 0.5028 17123TIP3 OH222267 5.026 3.245 2.778 0.4502 -0.0049 -0.0985 17123TIP3 H122268 5.104 3.298 2.763 0.0054 0.7227 0.1211 17123TIP3 H222269 4.965 3.273 2.710 0.6686 -1.1744 -0.8049 17124TIP3 OH222270 3.789 4.687 12.124 -0.5840 -0.5100 0.1747 17124TIP3 H122271 3.777 4.668 12.217 2.3066 0.8343 0.9372 17124TIP3 H222272 3.884 4.688 12.112 -0.8404 1.0256 -2.4440 17125TIP3 OH222273 8.497 0.517 2.241 -0.2636 0.1515 0.0023 17125TIP3 H122274 8.569 0.515 2.178 -0.7133 2.3507 -0.6630 17125TIP3 H222275 8.484 0.425 2.265 0.4432 -0.7035 -2.5243 17126TIP3 OH222276 8.891 6.382 14.623 0.4959 0.1404 -0.2690 17126TIP3 H122277 8.850 6.464 14.597 0.9486 0.2545 -0.6364 17126TIP3 H222278 8.941 6.354 14.546 1.0182 -0.0494 0.1285 17127TIP3 OH222279 10.776 4.429 12.980 -0.3230 -0.1392 0.7135 17127TIP3 H122280 10.708 4.380 12.933 -0.6432 -1.3674 2.3761 17127TIP3 H222281 10.775 4.516 12.940 -2.4488 -0.3108 0.2822 17128TIP3 OH222282 3.055 10.181 0.550 -0.3982 0.7362 0.2077 17128TIP3 H122283 3.121 10.238 0.589 0.2039 -0.4701 0.9977 17128TIP3 H222284 3.031 10.120 0.620 -3.0119 1.6604 0.2367 17129TIP3 OH222285 0.891 8.333 5.523 0.0812 0.2361 -0.1958 17129TIP3 H122286 0.797 8.314 5.516 0.2740 -0.9959 0.3476 17129TIP3 H222287 0.901 8.419 5.483 -1.3911 0.6970 0.3817 17130TIP3 OH222288 5.898 0.491 4.393 -0.0395 -0.5271 -0.8730 17130TIP3 H122289 5.934 0.407 4.421 -0.4091 -0.5974 -0.5964 17130TIP3 H222290 5.845 0.470 4.316 -0.9582 -0.7153 -0.2028 17131TIP3 OH222291 0.351 1.803 0.202 -0.1585 -0.5195 0.2753 17131TIP3 H122292 0.279 1.864 0.184 -0.8311 -1.7154 -1.3906 17131TIP3 H222293 0.310 1.731 0.251 0.0461 -0.8537 -0.0351 17132TIP3 OH222294 3.335 2.462 10.698 -0.1558 -0.7371 0.4192 17132TIP3 H122295 3.348 2.400 10.626 -2.5979 -1.8268 0.8229 17132TIP3 H222296 3.421 2.466 10.741 0.6675 -2.0912 -0.9503 17133TIP3 OH222297 4.459 9.741 10.537 0.0299 -0.4491 -0.0870 17133TIP3 H122298 4.552 9.718 10.530 0.4667 0.8277 0.9801 17133TIP3 H222299 4.437 9.722 10.628 -0.3874 0.4504 0.0123 17134TIP3 OH222300 10.506 12.074 1.519 -0.1420 -0.1903 -0.0705 17134TIP3 H122301 10.545 0.012 1.458 -0.5192 0.1057 -0.0102 17134TIP3 H222302 10.564 11.997 1.515 -0.8644 -0.6904 -1.7618 17135TIP3 OH222303 1.145 0.565 13.043 0.2241 0.7454 0.0134 17135TIP3 H122304 1.161 0.638 13.103 0.8093 0.6967 -0.0769 17135TIP3 H222305 1.061 0.585 13.002 0.1174 1.0907 0.3904 17136TIP3 OH222306 7.424 1.755 13.380 0.0903 0.3527 0.2928 17136TIP3 H122307 7.367 1.832 13.374 0.6808 0.7203 -0.9653 17136TIP3 H222308 7.419 1.714 13.294 -0.1001 -0.9538 0.9028 17137TIP3 OH222309 9.290 11.998 11.248 -0.6305 0.4487 -0.2426 17137TIP3 H122310 9.217 11.937 11.237 0.1963 -0.6687 0.2565 17137TIP3 H222311 9.265 12.053 11.322 -0.8771 -0.0848 0.0764 17138TIP3 OH222312 8.142 1.648 13.466 0.4535 0.1554 0.1607 17138TIP3 H122313 8.054 1.659 13.502 0.3135 0.1805 -0.1903 17138TIP3 H222314 8.139 1.690 13.380 -0.0782 -2.4320 -1.1931 17139TIP3 OH222315 5.160 1.987 12.400 -0.3289 0.6203 -0.4710 17139TIP3 H122316 5.122 1.992 12.313 1.3239 0.8079 -1.2265 17139TIP3 H222317 5.171 2.078 12.427 -3.3734 0.6361 1.1856 17140TIP3 OH222318 3.079 0.297 2.139 0.2560 -0.6100 0.4500 17140TIP3 H122319 3.088 0.238 2.213 2.2947 -0.6909 0.1830 17140TIP3 H222320 3.159 0.284 2.088 0.2830 1.6384 -0.1596 17141TIP3 OH222321 4.183 2.619 4.742 0.5421 -0.0091 -0.1993 17141TIP3 H122322 4.105 2.613 4.686 0.2219 1.2676 0.0891 17141TIP3 H222323 4.252 2.577 4.691 0.0833 0.4695 -1.2347 17142TIP3 OH222324 6.760 3.541 2.410 -0.2171 -0.2139 0.3600 17142TIP3 H122325 6.809 3.622 2.397 -0.7686 0.0115 -0.4269 17142TIP3 H222326 6.826 3.472 2.409 0.1506 0.1384 -0.0743 17143TIP3 OH222327 8.240 5.167 2.954 0.2708 -0.3262 -0.1067 17143TIP3 H122328 8.259 5.140 3.044 -1.5590 -1.8190 -0.1013 17143TIP3 H222329 8.325 5.196 2.919 0.8565 1.2614 2.3575 17144TIP3 OH222330 5.892 11.102 2.658 0.3708 0.4767 -0.4574 17144TIP3 H122331 5.821 11.057 2.612 1.4902 -1.6557 -0.2125 17144TIP3 H222332 5.925 11.166 2.594 -0.2818 -0.1005 -1.4044 17145TIP3 OH222333 11.628 8.939 11.804 0.3245 -0.2793 -0.5278 17145TIP3 H122334 11.714 8.953 11.764 -0.2909 1.0628 -1.4565 17145TIP3 H222335 11.587 8.873 11.750 0.0636 0.4604 -1.2614 17146TIP3 OH222336 3.441 1.118 13.479 -0.2227 0.0175 0.3973 17146TIP3 H122337 3.521 1.161 13.508 -0.4195 2.1213 -1.8044 17146TIP3 H222338 3.463 1.083 13.392 -1.3896 -0.3098 0.2146 17147TIP3 OH222339 8.324 0.744 4.315 -0.4675 -0.3317 0.6005 17147TIP3 H122340 8.410 0.721 4.348 -1.1668 -1.4727 1.7586 17147TIP3 H222341 8.293 0.814 4.373 -0.5967 -0.4214 0.6408 17148TIP3 OH222342 2.944 9.202 1.261 0.1735 -1.0030 0.5507 17148TIP3 H122343 2.953 9.172 1.351 0.6056 -0.9682 0.5227 17148TIP3 H222344 2.970 9.294 1.263 -0.4713 -0.8196 0.5122 17149TIP3 OH222345 7.659 12.091 5.637 -0.2254 -0.2312 -0.2144 17149TIP3 H122346 7.735 0.025 5.642 0.2275 -0.8566 0.2565 17149TIP3 H222347 7.647 12.076 5.544 -0.9283 1.3622 -0.4141 17150TIP3 OH222348 5.563 3.781 5.474 0.0040 0.6161 0.2493 17150TIP3 H122349 5.473 3.750 5.476 0.1380 0.0187 -1.3815 17150TIP3 H222350 5.598 3.757 5.560 -0.7939 -1.0433 0.1606 17151TIP3 OH222351 1.695 8.590 14.486 0.2517 0.7096 -0.5146 17151TIP3 H122352 1.602 8.613 14.491 0.0917 0.0227 -0.1120 17151TIP3 H222353 1.738 8.669 14.453 -0.4682 1.0488 -0.6648 17152TIP3 OH222354 8.193 3.787 14.609 0.6883 -0.0116 -0.4581 17152TIP3 H122355 8.194 3.873 14.649 1.9052 0.8001 -2.1179 17152TIP3 H222356 8.128 3.738 14.659 0.0228 1.8263 0.5682 17153TIP3 OH222357 0.829 4.780 10.116 -0.3764 0.5843 0.4675 17153TIP3 H122358 0.898 4.762 10.052 -0.0076 0.6086 0.8584 17153TIP3 H222359 0.759 4.718 10.094 -0.1848 0.4838 0.1419 17154TIP3 OH222360 8.401 10.125 9.205 -0.0326 -0.1653 -0.3818 17154TIP3 H122361 8.439 10.095 9.287 -0.8245 0.4362 0.2246 17154TIP3 H222362 8.451 10.203 9.182 0.7854 -0.8396 -0.9683 17155TIP3 OH222363 5.343 0.537 14.880 -0.0696 0.2964 0.5231 17155TIP3 H122364 5.302 0.524 14.794 -0.6903 3.1822 0.2878 17155TIP3 H222365 5.327 0.455 14.927 0.0433 -1.2696 -1.9809 17156TIP3 OH222366 9.684 0.426 10.704 -0.2224 0.0845 -0.0829 17156TIP3 H122367 9.635 0.499 10.743 -0.5328 0.2704 -0.8145 17156TIP3 H222368 9.771 0.461 10.686 -0.7195 0.6517 -1.5358 17157TIP3 OH222369 5.882 2.201 1.426 0.1149 -0.2987 -0.5819 17157TIP3 H122370 5.797 2.218 1.465 1.1366 -0.5402 2.0154 17157TIP3 H222371 5.886 2.256 1.348 -1.8131 0.8554 0.0869 17158TIP3 OH222372 8.662 5.612 12.642 -0.7621 0.0887 -0.5198 17158TIP3 H122373 8.723 5.540 12.657 1.2654 1.3880 -2.1404 17158TIP3 H222374 8.649 5.651 12.729 -0.8000 -1.3421 0.1427 17159TIP3 OH222375 3.024 4.744 14.675 -0.6014 -0.0256 -0.0748 17159TIP3 H122376 3.104 4.694 14.692 -0.5923 -0.1898 -0.5769 17159TIP3 H222377 3.053 4.835 14.672 -0.2950 -0.1406 -0.9979 17160TIP3 OH222378 0.297 10.604 5.719 0.1854 -0.1135 0.9387 17160TIP3 H122379 0.272 10.690 5.685 1.0753 0.7338 2.3301 17160TIP3 H222380 0.317 10.619 5.811 0.6925 -1.7624 1.1405 17161TIP3 OH222381 1.293 1.034 1.626 0.0564 -0.2736 0.5925 17161TIP3 H122382 1.199 1.017 1.631 0.1094 -1.1236 -0.7966 17161TIP3 H222383 1.314 1.074 1.711 -1.8446 1.4999 0.3303 17162TIP3 OH222384 11.061 2.194 2.320 -0.2119 -0.3861 0.4007 17162TIP3 H122385 10.967 2.210 2.331 -0.2523 -0.1133 -0.2809 17162TIP3 H222386 11.099 2.216 2.405 -0.5236 1.4437 0.1011 17163TIP3 OH222387 4.038 0.591 3.016 -0.0674 0.6083 0.3941 17163TIP3 H122388 4.053 0.526 3.084 -3.3998 -0.0406 0.6886 17163TIP3 H222389 4.097 0.663 3.037 1.8177 -1.1923 1.6000 17164TIP3 OH222390 7.574 0.963 11.195 0.5045 0.0475 -0.0500 17164TIP3 H122391 7.600 0.927 11.110 -2.6022 0.5755 -1.3545 17164TIP3 H222392 7.508 0.902 11.228 1.1334 0.2535 1.6760 17165TIP3 OH222393 10.475 5.638 5.070 0.6708 0.0171 0.1777 17165TIP3 H122394 10.403 5.616 5.129 0.5164 -0.8753 -0.3277 17165TIP3 H222395 10.434 5.693 5.003 1.1124 2.2424 1.5966 17166TIP3 OH222396 1.732 7.283 15.254 -0.4354 0.1520 -0.3498 17166TIP3 H122397 1.679 7.340 15.198 -0.8689 0.8406 0.7284 17166TIP3 H222398 1.819 7.285 15.213 -1.1244 -0.7223 -1.9447 17167TIP3 OH222399 8.295 2.770 2.155 0.9525 -0.5842 -0.1244 17167TIP3 H122400 8.235 2.802 2.089 -0.3548 -1.2226 0.7141 17167TIP3 H222401 8.239 2.739 2.226 2.2969 -0.2804 1.1188 17168TIP3 OH222402 4.067 4.439 4.406 0.0749 -0.2158 -0.0657 17168TIP3 H122403 4.028 4.385 4.474 0.9196 -0.6806 0.0653 17168TIP3 H222404 4.154 4.401 4.392 0.5785 0.9116 -0.1811 17169TIP3 OH222405 7.017 12.041 12.167 0.2959 -0.3261 0.0866 17169TIP3 H122406 7.057 11.978 12.227 -0.4586 -1.0443 -0.1506 17169TIP3 H222407 6.951 11.991 12.119 -0.6735 0.7453 0.2413 17170TIP3 OH222408 3.835 1.413 10.974 0.3234 0.1856 0.2728 17170TIP3 H122409 3.742 1.390 10.964 0.5537 -1.2397 1.2091 17170TIP3 H222410 3.857 1.457 10.891 -1.5215 1.8749 0.5817 17171TIP3 OH222411 12.069 0.645 11.950 -0.7538 -0.9053 -0.3530 17171TIP3 H122412 12.066 0.739 11.968 0.1238 -1.0445 0.6593 17171TIP3 H222413 12.123 0.609 12.021 1.6852 -1.7334 -2.4745 17172TIP3 OH222414 9.740 6.050 1.204 0.2321 0.1541 -0.2808 17172TIP3 H122415 9.727 6.133 1.158 -1.7979 -0.4796 -0.9498 17172TIP3 H222416 9.710 5.983 1.142 -1.1342 -0.8476 1.3641 17173TIP3 OH222417 2.250 5.987 13.363 0.1699 0.0211 -0.3209 17173TIP3 H122418 2.279 5.901 13.333 0.1908 -0.3831 0.8370 17173TIP3 H222419 2.316 6.014 13.427 0.0075 0.7837 -0.4583 17174TIP3 OH222420 6.591 4.129 9.690 -0.0443 0.5395 -0.4414 17174TIP3 H122421 6.675 4.084 9.694 1.4799 3.1236 -0.6993 17174TIP3 H222422 6.588 4.166 9.602 -1.8255 -0.1051 -0.6826 17175TIP3 OH222423 10.057 2.194 14.802 -0.6550 -1.2360 -0.0016 17175TIP3 H122424 10.097 2.179 14.888 -0.1795 -2.6964 -0.4489 17175TIP3 H222425 9.991 2.262 14.818 0.3948 -0.4540 1.2228 17176TIP3 OH222426 6.592 1.619 1.669 0.5015 0.4894 -0.2786 17176TIP3 H122427 6.601 1.536 1.623 -1.7961 0.5269 -0.9387 17176TIP3 H222428 6.669 1.625 1.725 0.6821 -2.1118 -0.1652 17177TIP3 OH222429 6.172 10.982 0.099 -0.2262 0.0660 -0.4643 17177TIP3 H122430 6.115 10.997 0.174 2.8220 1.0420 1.8629 17177TIP3 H222431 6.149 11.051 0.037 -1.4964 0.4664 0.4194 17178TIP3 OH222432 0.381 10.804 14.627 -0.4104 0.3012 0.3031 17178TIP3 H122433 0.291 10.775 14.637 -0.7880 1.0434 -0.7242 17178TIP3 H222434 0.375 10.900 14.619 0.3761 0.2950 -0.5593 17179TIP3 OH222435 9.851 7.190 3.725 0.7509 -0.3724 0.4892 17179TIP3 H122436 9.892 7.248 3.789 1.8182 -1.1165 0.5141 17179TIP3 H222437 9.795 7.133 3.777 -0.7354 0.9394 0.4089 17180TIP3 OH222438 8.003 8.785 1.884 0.2647 -0.0223 -0.3010 17180TIP3 H122439 7.972 8.875 1.874 -0.3817 -0.1213 0.6486 17180TIP3 H222440 7.938 8.732 1.837 -0.2859 -0.1155 0.5385 17181TIP3 OH222441 2.764 4.815 15.443 -0.0679 0.5134 -0.1242 17181TIP3 H122442 2.819 4.772 0.048 1.3117 1.3682 -0.6770 17181TIP3 H222443 2.675 4.804 0.015 0.2440 -2.2954 0.0157 17182TIP3 OH222444 9.768 7.708 1.690 0.2972 0.0303 0.1532 17182TIP3 H122445 9.803 7.790 1.656 1.3794 0.3541 1.8835 17182TIP3 H222446 9.842 7.647 1.688 -0.1698 -0.5450 0.0194 17183TIP3 OH222447 3.697 10.317 3.631 -0.3114 0.0557 -0.0423 17183TIP3 H122448 3.738 10.308 3.717 -0.3888 2.4486 0.3122 17183TIP3 H222449 3.636 10.243 3.625 0.8365 -1.0550 1.2595 17184TIP3 OH222450 10.772 0.641 4.100 -0.7106 -0.3154 0.1297 17184TIP3 H122451 10.711 0.570 4.121 -0.4237 -0.2537 1.2382 17184TIP3 H222452 10.835 0.641 4.172 -1.1101 1.5167 0.5361 17185TIP3 OH222453 2.978 10.390 10.980 -0.1516 -0.1561 0.2571 17185TIP3 H122454 2.972 10.372 11.074 2.7397 -0.0263 0.5462 17185TIP3 H222455 2.988 10.486 10.975 -1.4013 -0.0378 -0.2926 17186TIP3 OH222456 10.547 0.365 2.041 0.0708 0.2529 -0.4287 17186TIP3 H122457 10.615 0.365 2.108 -1.0348 -0.5498 0.7513 17186TIP3 H222458 10.564 0.444 1.989 0.2372 1.6008 1.5574 17187TIP3 OH222459 4.889 6.351 11.713 -0.0298 -0.3879 -0.3446 17187TIP3 H122460 4.916 6.281 11.772 1.1759 -1.1256 -1.7063 17187TIP3 H222461 4.933 6.331 11.630 -0.9760 1.0821 -1.2469 17188TIP3 OH222462 7.838 5.215 14.999 0.3419 -0.4877 -0.6691 17188TIP3 H122463 7.874 5.135 14.962 2.7371 -0.3709 1.1731 17188TIP3 H222464 7.914 5.264 15.030 -1.1990 1.5131 0.2188 17189TIP3 OH222465 2.076 3.675 1.177 -0.4258 0.0521 0.2600 17189TIP3 H122466 2.044 3.756 1.216 0.9251 -0.3342 2.2776 17189TIP3 H222467 2.161 3.698 1.139 -0.2374 -0.3139 0.4514 17190TIP3 OH222468 1.231 5.536 5.806 -0.1137 -0.5944 0.1008 17190TIP3 H122469 1.209 5.609 5.748 -0.2544 -0.4895 0.2828 17190TIP3 H222470 1.215 5.571 5.894 -0.3420 -0.8995 0.1803 17191TIP3 OH222471 5.743 7.074 11.978 -0.2869 0.1935 -0.2796 17191TIP3 H122472 5.838 7.079 11.983 -0.2733 1.1918 -1.2030 17191TIP3 H222473 5.726 6.991 11.933 0.0108 -1.3504 2.2588 17192TIP3 OH222474 0.451 11.761 3.082 -0.1072 0.0053 0.5107 17192TIP3 H122475 0.463 11.827 3.151 -1.6446 -0.3366 1.1423 17192TIP3 H222476 0.359 11.738 3.087 -0.2032 -0.2156 -1.5151 17193TIP3 OH222477 5.667 8.131 12.358 -0.1788 0.3436 -0.3197 17193TIP3 H122478 5.730 8.082 12.305 -0.1382 -0.1188 0.1414 17193TIP3 H222479 5.586 8.129 12.307 -0.1180 -0.0214 -0.4081 17194TIP3 OH222480 7.831 0.557 12.762 -0.5102 -0.3101 0.0180 17194TIP3 H122481 7.773 0.573 12.687 -0.0715 -1.4545 -0.5960 17194TIP3 H222482 7.905 0.510 12.724 -1.1842 -2.6719 1.4714 17195TIP3 OH222483 4.263 5.279 11.114 0.2237 -0.6421 -0.7917 17195TIP3 H122484 4.174 5.269 11.081 0.8499 -0.0559 -2.8618 17195TIP3 H222485 4.269 5.371 11.139 0.1694 -0.7473 -0.3902 17196TIP3 OH222486 9.575 2.779 3.418 0.3188 0.5973 -0.0991 17196TIP3 H122487 9.637 2.835 3.371 1.9332 -1.9620 -1.2139 17196TIP3 H222488 9.630 2.722 3.472 -0.8109 -2.7360 -2.1828 17197TIP3 OH222489 5.712 2.042 8.628 -0.5599 0.2067 -0.1112 17197TIP3 H122490 5.712 1.960 8.578 -0.3116 0.5929 -0.7493 17197TIP3 H222491 5.637 2.034 8.687 0.5112 -1.2646 1.1341 17198TIP3 OH222492 8.436 11.622 8.969 0.2020 0.0835 0.4110 17198TIP3 H122493 8.456 11.716 8.970 2.5576 -0.3802 1.1595 17198TIP3 H222494 8.521 11.579 8.966 -0.8345 -2.0579 -0.0530 17199TIP3 OH222495 8.898 2.370 13.857 0.7665 0.1278 -0.4330 17199TIP3 H122496 8.859 2.454 13.881 1.9285 0.2455 1.2117 17199TIP3 H222497 8.990 2.390 13.843 0.7002 -0.5498 -2.0027 17200TIP3 OH222498 2.503 3.526 10.658 0.2500 -0.5858 0.0364 17200TIP3 H122499 2.434 3.522 10.724 0.3157 2.4994 0.4705 17200TIP3 H222500 2.477 3.598 10.600 1.3864 -1.6514 -1.9227 17201TIP3 OH222501 11.465 8.690 12.056 -0.5987 0.5065 0.0737 17201TIP3 H122502 11.524 8.764 12.068 -0.4970 0.5929 -0.8886 17201TIP3 H222503 11.493 8.626 12.122 1.0763 0.2231 -0.8592 17202TIP3 OH222504 6.759 6.102 10.747 -0.4521 0.1257 -0.6954 17202TIP3 H122505 6.774 6.032 10.809 -0.3750 -1.8690 -2.8290 17202TIP3 H222506 6.829 6.092 10.682 -0.4788 2.1624 -1.1207 17203TIP3 OH222507 5.010 4.755 3.773 0.1346 -0.0594 -0.4213 17203TIP3 H122508 4.928 4.719 3.740 0.8502 -1.5203 -0.6714 17203TIP3 H222509 5.005 4.849 3.752 -0.6442 -0.4493 -2.1685 17204TIP3 OH222510 2.934 6.040 15.244 -0.1002 -0.1395 0.5365 17204TIP3 H122511 2.940 6.092 15.164 -0.1712 -0.4646 0.3179 17204TIP3 H222512 2.843 6.009 15.246 0.0865 -0.7118 0.3733 17205TIP3 OH222513 11.028 2.590 12.452 0.0374 0.2729 -0.3430 17205TIP3 H122514 11.009 2.681 12.426 1.5278 0.4684 -0.8306 17205TIP3 H222515 10.951 2.541 12.424 0.1802 1.0278 -2.1970 17206TIP3 OH222516 0.701 9.246 1.776 -0.2282 -0.7019 0.5488 17206TIP3 H122517 0.736 9.302 1.845 -0.2625 -2.0866 1.7556 17206TIP3 H222518 0.711 9.157 1.811 -1.0552 -1.3869 -0.8803 17207TIP3 OH222519 10.281 7.305 4.174 -0.1865 -0.3140 0.5113 17207TIP3 H122520 10.354 7.349 4.132 -0.4095 0.0808 0.5309 17207TIP3 H222521 10.231 7.265 4.103 -0.7686 0.6637 0.3602 17208TIP3 OH222522 4.018 0.795 11.910 0.6365 -0.5422 -0.0869 17208TIP3 H122523 3.961 0.867 11.885 1.2910 -0.0305 -0.1185 17208TIP3 H222524 4.067 0.773 11.831 -1.1100 -2.5178 -0.7143 17209TIP3 OH222525 2.127 10.016 1.539 -0.2385 0.4309 0.1936 17209TIP3 H122526 2.199 10.059 1.586 -0.3510 0.8584 -0.0259 17209TIP3 H222527 2.050 10.069 1.559 -0.6081 -0.3249 0.8635 17210TIP3 OH222528 3.028 2.081 14.314 0.0258 -0.6398 -0.0765 17210TIP3 H122529 2.963 2.066 14.245 -0.0076 -0.0062 -0.1885 17210TIP3 H222530 2.983 2.137 14.378 0.5580 0.0572 -0.3073 17211TIP3 OH222531 9.922 4.063 11.604 -0.8126 -0.4682 -0.0833 17211TIP3 H122532 9.951 4.147 11.567 -2.2056 -1.2933 -3.3740 17211TIP3 H222533 9.976 3.998 11.559 -2.9909 -1.5743 -1.2382 17212TIP3 OH222534 0.562 9.451 4.293 0.3404 -0.0344 -0.5795 17212TIP3 H122535 0.488 9.485 4.242 0.1724 0.9314 0.2776 17212TIP3 H222536 0.529 9.369 4.330 0.9421 -1.5444 -3.1254 17213TIP3 OH222537 2.217 11.593 0.066 0.0812 -0.0975 0.4069 17213TIP3 H122538 2.131 11.574 0.028 0.0882 0.1117 0.2792 17213TIP3 H222539 2.221 11.689 0.069 1.2762 0.0165 -1.8977 17214TIP3 OH222540 4.396 0.278 9.828 -0.0733 0.0219 0.2361 17214TIP3 H122541 4.305 0.279 9.799 -0.0075 -0.4477 0.0032 17214TIP3 H222542 4.391 0.291 9.923 -0.1373 4.8393 -0.1956 17215TIP3 OH222543 3.802 9.423 14.282 0.4057 -0.0340 -0.1400 17215TIP3 H122544 3.896 9.419 14.263 0.3433 1.3637 -0.8638 17215TIP3 H222545 3.774 9.331 14.281 1.4136 -0.3656 -1.7854 17216TIP3 OH222546 4.466 9.927 2.501 -0.3181 0.2845 0.4409 17216TIP3 H122547 4.385 9.945 2.549 -1.6995 -2.1353 -0.7814 17216TIP3 H222548 4.445 9.944 2.410 0.9738 0.8414 0.2223 17217TIP3 OH222549 9.095 7.949 0.100 -0.1975 0.4414 -0.0551 17217TIP3 H122550 9.023 7.999 0.138 -0.5198 0.3917 -0.5748 17217TIP3 H222551 9.166 7.955 0.164 -0.1972 1.6302 -0.1473 17218TIP3 OH222552 9.822 8.654 14.796 -0.1770 0.5127 -0.5849 17218TIP3 H122553 9.777 8.660 14.881 0.4889 0.1005 -0.1972 17218TIP3 H222554 9.839 8.745 14.772 -0.2856 0.6314 -0.2304 17219TIP3 OH222555 0.921 2.902 2.366 -0.1847 -0.1067 -0.1013 17219TIP3 H122556 0.904 2.874 2.276 0.6144 0.3784 -0.4220 17219TIP3 H222557 0.981 2.836 2.401 1.2351 0.8156 -0.6666 17220TIP3 OH222558 3.595 5.293 0.993 0.7981 -0.0019 -0.2491 17220TIP3 H122559 3.534 5.364 0.975 -0.3527 -0.8018 0.3968 17220TIP3 H222560 3.649 5.288 0.914 -0.3443 0.3415 -1.0759 17221TIP3 OH222561 7.805 2.057 1.240 0.4238 0.4319 -0.7297 17221TIP3 H122562 7.779 2.141 1.279 -0.2245 0.3861 -1.0505 17221TIP3 H222563 7.730 2.000 1.254 0.3512 0.2846 -1.6446 17222TIP3 OH222564 3.062 1.225 12.262 -0.0157 0.3771 -0.2040 17222TIP3 H122565 3.005 1.264 12.196 -1.1226 -1.8161 -0.6514 17222TIP3 H222566 3.138 1.194 12.213 -1.6837 -2.9744 -0.9616 17223TIP3 OH222567 11.545 10.591 2.657 0.2257 0.0028 -0.5907 17223TIP3 H122568 11.511 10.606 2.745 -1.2799 -1.2956 -0.8946 17223TIP3 H222569 11.587 10.505 2.661 -0.5409 -0.4197 -1.2950 17224TIP3 OH222570 2.021 7.610 3.571 -0.1266 -0.1761 -0.3832 17224TIP3 H122571 1.931 7.638 3.552 -0.1964 -0.5274 -0.5734 17224TIP3 H222572 2.023 7.602 3.666 -0.0330 0.7158 -0.3048 17225TIP3 OH222573 5.747 4.804 4.144 0.5686 0.0847 0.0064 17225TIP3 H122574 5.818 4.753 4.106 0.7097 1.5690 -1.8425 17225TIP3 H222575 5.786 4.889 4.165 -0.3968 0.5398 0.0348 17226TIP3 OH222576 6.365 11.581 12.172 -0.2659 -0.1952 -0.0321 17226TIP3 H122577 6.453 11.575 12.210 -1.4803 -1.1369 2.8667 17226TIP3 H222578 6.380 11.580 12.077 2.8817 0.7108 0.3368 17227TIP3 OH222579 5.137 7.561 5.741 -0.1380 0.1282 0.4501 17227TIP3 H122580 5.192 7.485 5.720 -1.3777 -0.3872 -1.1588 17227TIP3 H222581 5.198 7.635 5.742 0.6107 -0.4066 -1.3588 17228TIP3 OH222582 11.697 4.177 15.117 0.5887 0.3864 0.4376 17228TIP3 H122583 11.672 4.127 15.195 -2.1374 1.9337 0.7094 17228TIP3 H222584 11.683 4.269 15.142 1.5326 1.0403 -1.2624 17229TIP3 OH222585 2.452 6.726 13.345 0.2128 -0.1114 0.1344 17229TIP3 H122586 2.544 6.709 13.325 0.6901 1.0730 1.2266 17229TIP3 H222587 2.437 6.815 13.315 0.1789 0.6885 2.3391 17230TIP3 OH222588 10.396 3.338 0.644 -0.2375 -0.7505 0.4722 17230TIP3 H122589 10.417 3.423 0.683 -0.2326 -0.2223 -0.6420 17230TIP3 H222590 10.307 3.320 0.674 -0.1896 -0.4228 0.8288 17231TIP3 OH222591 3.470 2.255 0.185 0.2495 0.1048 0.3414 17231TIP3 H122592 3.552 2.296 0.158 -0.4262 0.7818 -0.7508 17231TIP3 H222593 3.497 2.175 0.230 1.4814 -0.0242 -0.5780 17232TIP3 OH222594 8.536 4.398 12.779 0.3456 -0.2047 0.4597 17232TIP3 H122595 8.455 4.432 12.817 0.5938 2.4201 -1.1235 17232TIP3 H222596 8.507 4.341 12.708 -0.0598 -2.4246 2.2787 17233TIP3 OH222597 6.318 10.278 13.799 0.1064 0.3077 0.3328 17233TIP3 H122598 6.271 10.202 13.765 1.8134 -0.5588 -0.1744 17233TIP3 H222599 6.279 10.293 13.885 0.2539 -1.6382 0.7921 17234TIP3 OH222600 0.708 3.399 2.765 -0.1640 -0.1403 -0.2721 17234TIP3 H122601 0.743 3.311 2.774 0.7647 0.4097 2.6537 17234TIP3 H222602 0.768 3.443 2.705 0.9675 -0.7646 0.3708 17235TIP3 OH222603 12.059 3.259 1.144 -0.7245 -0.0463 0.7290 17235TIP3 H122604 12.034 3.310 1.067 -2.0773 -1.9198 -0.1296 17235TIP3 H222605 0.027 3.235 1.128 -0.8214 0.0635 -0.0204 17236TIP3 OH222606 11.863 8.409 12.970 -0.2438 -0.0806 0.2546 17236TIP3 H122607 11.921 8.457 12.912 -1.6360 2.0248 0.4797 17236TIP3 H222608 11.909 8.407 13.054 0.0253 0.4734 0.1233 17237TIP3 OH222609 11.715 9.416 1.318 -0.0763 0.6188 0.7696 17237TIP3 H122610 11.732 9.510 1.320 -0.4266 0.7755 -1.4943 17237TIP3 H222611 11.791 9.379 1.273 -1.1814 0.1980 -0.8500 17238TIP3 OH222612 3.989 0.774 2.044 -0.1033 -0.3563 -0.3009 17238TIP3 H122613 3.916 0.814 2.091 -0.1118 -0.1312 -0.4991 17238TIP3 H222614 4.037 0.724 2.110 1.2957 1.9097 0.5070 17239TIP3 OH222615 8.340 9.434 5.360 -0.0053 0.1074 0.0237 17239TIP3 H122616 8.262 9.412 5.309 1.9180 -4.5654 -1.4289 17239TIP3 H222617 8.323 9.399 5.448 0.0479 0.0949 0.0293 17240TIP3 OH222618 1.513 6.698 12.898 0.4134 0.0050 0.2155 17240TIP3 H122619 1.466 6.720 12.817 -0.8016 -0.8847 0.6561 17240TIP3 H222620 1.550 6.781 12.927 0.7737 0.3683 -1.1799 17241TIP3 OH222621 7.166 1.682 11.810 0.8945 -0.0402 0.1791 17241TIP3 H122622 7.231 1.618 11.840 0.8314 -0.0949 0.2007 17241TIP3 H222623 7.087 1.659 11.858 0.7929 -0.1280 -0.0312 17242TIP3 OH222624 8.961 2.227 1.007 -0.3826 0.3748 -0.1274 17242TIP3 H122625 8.913 2.304 0.977 0.6985 1.2135 0.2367 17242TIP3 H222626 8.893 2.163 1.028 -1.3515 1.5688 0.5044 17243TIP3 OH222627 1.766 8.910 13.798 -0.4925 -0.2245 0.1871 17243TIP3 H122628 1.793 8.878 13.884 0.2028 0.0799 0.0984 17243TIP3 H222629 1.722 8.993 13.816 0.2838 0.1925 0.2061 17244TIP3 OH222630 5.369 7.981 14.359 0.1298 -0.1476 0.2985 17244TIP3 H122631 5.318 7.904 14.381 -0.3033 0.4180 1.3493 17244TIP3 H222632 5.379 8.028 14.442 0.6220 0.7866 -0.2669 17245TIP3 OH222633 1.136 5.121 0.093 -0.1225 -0.3338 -0.0796 17245TIP3 H122634 1.129 5.206 0.050 0.4735 1.5327 3.1882 17245TIP3 H222635 1.193 5.136 0.167 1.2053 -4.0059 -0.1232 17246TIP3 OH222636 4.001 0.205 5.426 -0.8474 0.2983 0.0631 17246TIP3 H122637 3.908 0.228 5.419 -0.7657 0.3438 -1.0084 17246TIP3 H222638 4.041 0.244 5.349 -0.3455 -1.7050 -0.7495 17247TIP3 OH222639 8.702 10.224 4.159 -0.0078 0.1152 0.3388 17247TIP3 H122640 8.641 10.248 4.089 0.0185 0.2448 0.3599 17247TIP3 H222641 8.708 10.129 4.154 0.6114 0.1826 -0.3544 17248TIP3 OH222642 8.046 9.800 12.585 -0.0116 0.5446 0.2084 17248TIP3 H122643 7.954 9.795 12.560 0.1477 1.2537 -0.5736 17248TIP3 H222644 8.092 9.752 12.516 0.2661 0.8611 0.1695 17249TIP3 OH222645 1.382 1.543 1.462 -0.2306 0.7359 -0.2138 17249TIP3 H122646 1.352 1.634 1.467 0.7527 1.0299 1.0148 17249TIP3 H222647 1.332 1.498 1.531 -1.3251 0.1328 -1.3659 17250TIP3 OH222648 0.238 10.270 4.775 0.3956 0.6527 0.2153 17250TIP3 H122649 0.156 10.283 4.823 1.0309 2.5074 0.9033 17250TIP3 H222650 0.294 10.341 4.806 1.8205 0.1829 -1.2013 17251TIP3 OH222651 9.386 3.198 14.896 0.5817 -0.0299 -0.0261 17251TIP3 H122652 9.355 3.249 14.971 -1.5214 0.2428 -1.0004 17251TIP3 H222653 9.472 3.235 14.875 -0.4537 2.5310 -0.1119 17252TIP3 OH222654 7.507 9.903 4.212 0.1062 -0.0237 0.1582 17252TIP3 H122655 7.565 9.892 4.288 0.0168 -0.9254 0.1016 17252TIP3 H222656 7.419 9.893 4.248 -0.2965 4.0704 0.7900 17253TIP3 OH222657 5.188 4.676 11.084 -0.3401 -0.5751 0.0546 17253TIP3 H122658 5.117 4.619 11.053 -0.1509 -0.8396 0.1064 17253TIP3 H222659 5.231 4.626 11.154 0.0456 -0.5120 -0.1361 17254TIP3 OH222660 2.329 5.660 12.314 0.3540 -0.0838 -0.0822 17254TIP3 H122661 2.372 5.742 12.290 0.1037 -0.0974 -0.5854 17254TIP3 H222662 2.316 5.614 12.231 -0.5524 -0.1100 0.0598 17255TIP3 OH222663 9.342 8.635 0.997 -0.1864 -0.0065 -0.5941 17255TIP3 H122664 9.408 8.684 1.045 -2.3662 1.5007 1.0450 17255TIP3 H222665 9.330 8.684 0.916 0.1454 0.1257 -0.5681 17256TIP3 OH222666 7.808 5.631 11.552 -0.1853 0.1451 -0.7620 17256TIP3 H122667 7.883 5.640 11.494 -0.0643 1.4309 -0.4418 17256TIP3 H222668 7.746 5.698 11.523 -0.0119 1.0085 0.7236 17257TIP3 OH222669 8.944 3.614 4.065 -0.0856 0.1709 -0.3946 17257TIP3 H122670 9.010 3.546 4.078 1.6464 1.4154 -2.0797 17257TIP3 H222671 8.912 3.600 3.976 -0.5264 0.8753 -0.3573 17258TIP3 OH222672 10.258 3.420 10.750 -0.5317 -0.3620 -0.6552 17258TIP3 H122673 10.337 3.463 10.782 -0.0732 0.0490 -2.2870 17258TIP3 H222674 10.289 3.357 10.685 -1.4740 -0.8884 -0.6222 17259TIP3 OH222675 4.954 4.259 4.663 0.1073 -0.3794 0.0211 17259TIP3 H122676 4.986 4.173 4.637 -0.9689 -0.7638 -0.0430 17259TIP3 H222677 5.025 4.319 4.638 1.8701 -1.4521 2.0376 17260TIP3 OH222678 11.831 4.263 1.643 0.4875 0.1829 0.1598 17260TIP3 H122679 11.856 4.215 1.564 -0.7330 -0.6364 0.2499 17260TIP3 H222680 11.830 4.197 1.712 1.3432 0.8525 0.8455 17261TIP3 OH222681 4.092 3.670 1.108 -0.3129 -0.2633 -0.4595 17261TIP3 H122682 4.109 3.612 1.182 -0.1065 -1.9786 -1.7655 17261TIP3 H222683 4.009 3.637 1.071 -1.1311 1.4252 -0.2108 17262TIP3 OH222684 11.488 5.363 4.510 0.2634 0.0477 -0.3687 17262TIP3 H122685 11.411 5.408 4.547 0.5867 -0.1464 0.5865 17262TIP3 H222686 11.465 5.270 4.515 -0.0577 0.0459 -1.5445 17263TIP3 OH222687 3.900 0.820 1.018 0.1672 -0.2067 -0.3976 17263TIP3 H122688 3.863 0.745 1.063 -1.7045 1.2296 0.5647 17263TIP3 H222689 3.984 0.789 0.985 -0.7594 -2.8505 -0.4743 17264TIP3 OH222690 0.423 7.386 11.203 0.3752 0.1020 0.5708 17264TIP3 H122691 0.494 7.368 11.142 -0.5055 -0.5869 -0.2933 17264TIP3 H222692 0.466 7.402 11.287 1.5254 -0.4468 0.1009 17265TIP3 OH222693 5.743 1.041 14.198 -0.1333 -0.4483 0.2935 17265TIP3 H122694 5.704 1.008 14.117 -2.3801 -1.0481 1.5416 17265TIP3 H222695 5.677 1.024 14.266 1.7756 -0.2521 2.3286 17266TIP3 OH222696 8.349 4.256 4.633 -0.4937 0.1027 -0.1902 17266TIP3 H122697 8.423 4.292 4.585 -0.8790 0.0955 -0.7981 17266TIP3 H222698 8.288 4.227 4.566 0.2318 -2.6604 0.1948 17267TIP3 OH222699 6.542 4.650 1.867 -0.7468 -0.3667 0.2118 17267TIP3 H122700 6.582 4.736 1.856 0.7507 -1.1870 -1.2149 17267TIP3 H222701 6.466 4.651 1.808 -1.0114 0.1135 0.5517 17268TIP3 OH222702 0.913 11.444 4.217 0.4650 -0.6520 -0.1231 17268TIP3 H122703 0.913 11.374 4.151 3.8242 -1.0055 0.0478 17268TIP3 H222704 0.974 11.509 4.182 2.6768 -1.0319 2.6474 17269TIP3 OH222705 6.596 6.084 4.889 -0.0543 0.1726 0.1647 17269TIP3 H122706 6.627 5.995 4.901 1.0101 0.4927 -0.1126 17269TIP3 H222707 6.501 6.076 4.885 0.0101 -0.8919 0.5681 17270TIP3 OH222708 3.087 3.993 10.579 0.2656 0.4890 -0.0330 17270TIP3 H122709 3.007 3.990 10.528 1.0745 -2.1187 -1.2899 17270TIP3 H222710 3.063 3.957 10.664 0.0296 -0.0040 -0.3065 17271TIP3 OH222711 6.721 6.023 1.267 -0.1518 -0.5368 -0.4108 17271TIP3 H122712 6.733 5.991 1.356 0.6037 1.5747 0.3082 17271TIP3 H222713 6.686 6.112 1.278 -1.9313 -0.9226 -2.2747 17272TIP3 OH222714 3.540 7.168 14.723 -0.3667 0.0049 0.8047 17272TIP3 H122715 3.467 7.169 14.785 0.0259 1.3674 1.2758 17272TIP3 H222716 3.604 7.228 14.760 1.1577 -1.4004 0.5534 17273TIP3 OH222717 5.611 11.154 11.798 -0.1812 0.4300 -0.0167 17273TIP3 H122718 5.662 11.142 11.718 -0.2019 0.4935 -0.0400 17273TIP3 H222719 5.571 11.068 11.814 1.4066 -0.1408 1.0378 17274TIP3 OH222720 6.126 8.355 15.304 -0.3575 0.1788 0.0744 17274TIP3 H122721 6.105 8.297 15.376 1.0132 1.3064 1.4571 17274TIP3 H222722 6.046 8.360 15.252 -1.1672 -1.1792 1.1361 17275TIP3 OH222723 2.919 6.338 12.673 -0.0661 -0.2208 0.2642 17275TIP3 H122724 2.888 6.272 12.734 0.2229 0.6329 1.3629 17275TIP3 H222725 2.840 6.385 12.647 -0.1126 -0.1710 0.4911 17276TIP3 OH222726 2.387 0.634 13.181 -0.1914 -0.6429 0.3111 17276TIP3 H122727 2.300 0.605 13.152 -0.6149 -0.1015 0.9986 17276TIP3 H222728 2.369 0.711 13.236 0.8593 0.5952 -1.0242 17277TIP3 OH222729 8.905 0.829 0.210 -0.2781 0.3789 0.5812 17277TIP3 H122730 8.853 0.782 0.145 1.7019 0.1865 -0.9702 17277TIP3 H222731 8.849 0.900 0.239 -1.4816 0.0417 -0.8146 17278TIP3 OH222732 2.978 5.764 0.186 0.5485 -0.2816 -0.3248 17278TIP3 H122733 3.019 5.762 0.099 1.4236 -0.8951 0.0920 17278TIP3 H222734 2.996 5.678 0.223 1.8743 0.6033 1.2288 17279TIP3 OH222735 7.429 5.297 1.952 0.4757 -0.0440 0.2907 17279TIP3 H122736 7.508 5.244 1.962 1.3967 1.3586 0.5763 17279TIP3 H222737 7.396 5.308 2.041 -0.6499 -1.4636 0.0941 17280TIP3 OH222738 3.238 10.102 11.667 0.1535 -0.0575 0.5205 17280TIP3 H122739 3.325 10.068 11.652 -0.1620 0.0886 -2.1668 17280TIP3 H222740 3.194 10.036 11.720 1.8707 -0.0828 1.9870 17281TIP3 OH222741 1.109 9.991 12.402 0.0259 0.0744 -0.6815 17281TIP3 H122742 1.100 9.905 12.444 1.5403 -0.1382 -0.7389 17281TIP3 H222743 1.042 10.045 12.444 -0.3384 -0.8841 0.0159 17282TIP3 OH222744 11.384 8.355 3.947 -0.0719 -0.0338 -0.2440 17282TIP3 H122745 11.375 8.277 3.893 1.8005 0.0309 -0.7296 17282TIP3 H222746 11.446 8.329 4.015 0.3589 0.9428 -0.2562 17283TIP3 OH222747 4.552 11.102 12.552 -0.1236 0.0159 -0.4508 17283TIP3 H122748 4.607 11.082 12.627 0.9208 -1.1472 -1.4938 17283TIP3 H222749 4.470 11.134 12.591 0.2903 -0.7858 1.1759 17284TIP3 OH222750 2.234 5.612 12.062 -0.1479 -0.1083 -0.4430 17284TIP3 H122751 2.217 5.703 12.037 -0.2034 -0.5380 -2.0537 17284TIP3 H222752 2.279 5.574 11.986 0.0618 -1.3766 0.2913 17285TIP3 OH222753 5.616 11.796 2.782 -0.3392 -0.8781 0.0888 17285TIP3 H122754 5.622 11.703 2.762 -1.1656 -1.3238 1.7012 17285TIP3 H222755 5.632 11.840 2.699 -1.2403 -2.4992 -0.9972 17286TIP3 OH222756 5.686 1.753 2.859 0.3020 0.0889 0.7433 17286TIP3 H122757 5.699 1.765 2.953 -1.4530 0.0776 1.0295 17286TIP3 H222758 5.674 1.841 2.825 3.0255 0.2941 0.1193 17287TIP3 OH222759 7.101 1.494 1.826 -0.1952 -0.1509 -0.5195 17287TIP3 H122760 7.089 1.402 1.847 1.3374 -0.9813 -2.8922 17287TIP3 H222761 7.020 1.519 1.782 -0.0889 -0.7759 -1.0868 17288TIP3 OH222762 2.473 3.575 11.821 -0.5136 0.4281 -0.1286 17288TIP3 H122763 2.517 3.562 11.737 -2.0706 0.9915 -1.0856 17288TIP3 H222764 2.424 3.494 11.836 -0.2405 0.3288 0.2402 17289TIP3 OH222765 5.233 10.562 14.186 0.2272 0.0475 -0.3973 17289TIP3 H122766 5.188 10.485 14.222 -3.1459 2.2571 0.6200 17289TIP3 H222767 5.283 10.597 14.260 -1.5043 0.9776 0.4000 17290TIP3 OH222768 8.663 9.592 5.152 0.0533 0.2547 0.1592 17290TIP3 H122769 8.719 9.657 5.194 0.7881 0.4973 -1.1475 17290TIP3 H222770 8.669 9.515 5.207 2.2347 0.0469 -0.2944 17291TIP3 OH222771 10.493 7.972 15.010 0.0953 -0.0566 0.7324 17291TIP3 H122772 10.477 7.888 14.968 -0.7921 0.8076 -0.7526 17291TIP3 H222773 10.587 7.972 15.030 0.2144 -1.1629 0.2263 17292TIP3 OH222774 8.994 9.839 1.966 0.0615 -0.0562 -0.2324 17292TIP3 H122775 9.009 9.815 1.874 -1.3667 -1.1172 -0.2144 17292TIP3 H222776 8.907 9.879 1.966 0.5790 1.1287 0.4807 17293TIP3 OH222777 8.298 11.497 10.671 0.5630 0.6890 0.1657 17293TIP3 H122778 8.353 11.507 10.750 -0.8233 1.0704 1.1173 17293TIP3 H222779 8.241 11.574 10.673 -0.4602 -0.0455 -0.4266 17294TIP3 OH222780 11.158 0.921 11.348 -0.0394 -0.1385 -0.2919 17294TIP3 H122781 11.162 1.012 11.318 1.0128 0.5195 1.6166 17294TIP3 H222782 11.249 0.893 11.351 -0.3285 -1.1353 -0.4659 17295TIP3 OH222783 6.538 5.251 4.637 0.1810 0.0463 -0.1265 17295TIP3 H122784 6.623 5.292 4.620 -0.3144 0.8656 -0.6997 17295TIP3 H222785 6.548 5.162 4.603 1.2818 -0.3561 1.1695 17296TIP3 OH222786 1.231 10.687 1.044 0.1361 0.2459 0.5385 17296TIP3 H122787 1.270 10.775 1.048 -0.3257 0.4143 1.7722 17296TIP3 H222788 1.199 10.679 0.954 2.5481 0.2901 -0.3903 17297TIP3 OH222789 6.652 5.881 11.504 0.4404 0.1275 0.6199 17297TIP3 H122790 6.604 5.945 11.452 0.6880 -0.9243 -0.9776 17297TIP3 H222791 6.744 5.897 11.483 0.5334 -0.4148 0.5948 17298TIP3 OH222792 4.565 1.579 11.905 -0.1500 0.4891 0.4273 17298TIP3 H122793 4.609 1.599 11.822 -0.5301 0.7259 0.2820 17298TIP3 H222794 4.480 1.622 11.898 -0.0866 0.7197 1.0441 17299TIP3 OH222795 9.227 0.948 11.947 -0.1551 0.2256 -0.5533 17299TIP3 H122796 9.264 0.954 12.035 -2.1543 1.2964 0.2873 17299TIP3 H222797 9.260 0.864 11.913 -0.6035 -1.0320 1.8408 17300TIP3 OH222798 11.641 9.803 3.910 0.4725 0.4101 -0.3191 17300TIP3 H122799 11.610 9.780 3.822 -0.0752 3.0540 -0.8836 17300TIP3 H222800 11.735 9.819 3.899 0.5583 -0.0225 -0.2405 17301TIP3 OH222801 6.511 11.013 13.002 -0.4548 0.8071 0.3452 17301TIP3 H122802 6.587 10.955 13.003 -1.2714 -0.2929 1.1265 17301TIP3 H222803 6.529 11.075 12.931 -0.3106 -1.4403 -1.7032 17302TIP3 OH222804 4.709 6.477 14.159 0.2843 -0.0782 -0.2044 17302TIP3 H122805 4.780 6.419 14.129 0.1216 0.2020 -1.1579 17302TIP3 H222806 4.642 6.469 14.092 -0.3371 0.1321 0.3873 17303TIP3 OH222807 4.511 7.786 11.818 0.7516 0.0464 -0.1565 17303TIP3 H122808 4.455 7.817 11.747 2.5640 1.8078 -0.9078 17303TIP3 H222809 4.508 7.856 11.884 -0.6775 -1.4342 1.4910 17304TIP3 OH222810 2.234 0.195 2.371 -0.0611 -0.0708 -0.3201 17304TIP3 H122811 2.156 0.245 2.396 0.6039 0.2284 1.3429 17304TIP3 H222812 2.229 0.115 2.423 0.6484 -0.1244 -0.3263 17305TIP3 OH222813 6.141 7.261 2.776 -0.5505 0.1988 -0.0276 17305TIP3 H122814 6.113 7.236 2.864 -0.1384 -1.6088 -0.3659 17305TIP3 H222815 6.065 7.243 2.720 -0.4304 0.2407 -0.2066 17306TIP3 OH222816 3.105 9.022 13.142 -0.3965 -0.0532 -0.0995 17306TIP3 H122817 3.174 8.979 13.090 -0.3294 -2.2391 1.6270 17306TIP3 H222818 3.153 9.078 13.203 -0.0101 -1.9529 1.4387 17307TIP3 OH222819 6.337 10.797 4.163 0.4363 0.2860 -0.3650 17307TIP3 H122820 6.384 10.713 4.163 0.9888 0.5409 1.6906 17307TIP3 H222821 6.386 10.851 4.100 -0.5942 -1.2105 -2.5745 17308TIP3 OH222822 8.489 11.352 1.394 -0.0272 0.4884 0.6256 17308TIP3 H122823 8.573 11.321 1.430 -0.5121 -0.0916 1.2897 17308TIP3 H222824 8.513 11.427 1.339 0.8640 0.7158 1.2918 17309TIP3 OH222825 10.257 1.503 12.678 -0.3658 0.6358 0.4424 17309TIP3 H122826 10.232 1.555 12.601 -0.2303 -0.0893 -0.0970 17309TIP3 H222827 10.188 1.438 12.687 -0.1171 0.3918 0.6237 17310TIP3 OH222828 5.940 6.849 14.080 -0.0920 -0.0482 -0.2711 17310TIP3 H122829 5.853 6.873 14.112 0.0071 0.5249 -0.4300 17310TIP3 H222830 6.000 6.882 14.147 -0.0027 -0.6855 -0.0222 17311TIP3 OH222831 0.776 10.051 4.068 -0.4365 -0.4452 -0.0624 17311TIP3 H122832 0.698 10.015 4.111 -0.5812 1.6811 1.6295 17311TIP3 H222833 0.741 10.112 4.003 -0.2099 -0.2475 -0.0011 17312TIP3 OH222834 0.165 9.191 12.555 -0.1421 -0.0839 1.0969 17312TIP3 H122835 0.126 9.200 12.468 -0.0419 -1.5370 0.8720 17312TIP3 H222836 0.222 9.268 12.563 -0.7976 0.5227 0.2378 17313TIP3 OH222837 11.508 0.869 14.463 0.0898 -0.1793 0.1736 17313TIP3 H122838 11.535 0.919 14.540 -2.2122 1.1070 0.2264 17313TIP3 H222839 11.545 0.781 14.476 1.8246 0.7027 1.4770 17314TIP3 OH222840 7.752 1.924 3.802 -0.1437 -0.0447 -0.0465 17314TIP3 H122841 7.786 2.007 3.768 -1.0854 0.9626 1.4078 17314TIP3 H222842 7.720 1.878 3.724 4.9567 -1.4506 -1.7620 17315TIP3 OH222843 1.271 0.118 0.703 0.0124 0.3991 0.6275 17315TIP3 H122844 1.322 0.106 0.623 -0.6551 -0.5463 0.3198 17315TIP3 H222845 1.314 0.189 0.749 1.1777 0.1003 0.0361 17316TIP3 OH222846 4.489 6.909 12.974 -0.1186 0.4060 0.4010 17316TIP3 H122847 4.408 6.915 13.024 -0.4104 -1.0762 0.1655 17316TIP3 H222848 4.461 6.883 12.886 0.5553 0.6538 0.1032 17317TIP3 OH222849 9.512 2.095 14.555 -0.1956 0.1308 -0.2555 17317TIP3 H122850 9.497 2.186 14.530 0.0919 0.7369 1.6392 17317TIP3 H222851 9.425 2.054 14.548 0.0797 -0.1112 -3.4037 17318TIP3 OH222852 0.008 7.220 10.722 0.0658 0.1367 -0.0988 17318TIP3 H122853 0.041 7.309 10.717 -0.3647 0.2875 -0.2396 17318TIP3 H222854 12.080 7.217 10.803 -0.4394 0.1906 -0.4159 17319TIP3 OH222855 1.525 7.604 0.071 0.5018 -0.3693 0.6073 17319TIP3 H122856 1.580 7.662 0.017 1.6366 -1.7621 0.2021 17319TIP3 H222857 1.565 7.518 0.062 -2.9085 -1.9570 -1.3941 17320TIP3 OH222858 5.484 11.287 14.934 0.9884 0.5212 0.1548 17320TIP3 H122859 5.488 11.346 14.859 -0.5172 -0.8661 -1.0799 17320TIP3 H222860 5.512 11.202 14.901 -0.9621 -0.4219 0.7790 17321TIP3 OH222861 6.195 1.753 13.462 0.2291 0.3569 -0.0345 17321TIP3 H122862 6.239 1.683 13.413 -1.5168 -2.1196 1.6743 17321TIP3 H222863 6.264 1.816 13.481 1.7723 -0.5602 -2.1632 17322TIP3 OH222864 0.781 1.299 15.439 0.2293 0.0067 1.2609 17322TIP3 H122865 0.836 1.268 15.367 1.1951 1.9023 1.1119 17322TIP3 H222866 0.738 1.220 0.011 1.1017 -1.1652 -0.2574 17323TIP3 OH222867 7.271 0.963 2.856 0.2761 0.1995 -0.4189 17323TIP3 H122868 7.354 1.009 2.844 0.5109 0.0096 0.4448 17323TIP3 H222869 7.224 1.014 2.921 1.2584 -1.6605 1.8954 17324TIP3 OH222870 2.551 9.553 2.325 -0.2257 -0.3310 0.0646 17324TIP3 H122871 2.636 9.522 2.291 -0.8443 -2.0176 -0.0396 17324TIP3 H222872 2.553 9.647 2.311 0.8062 -0.5789 -1.8411 17325TIP3 OH222873 1.498 5.941 0.840 -0.3553 0.3024 1.1765 17325TIP3 H122874 1.427 5.885 0.810 1.7914 -1.2387 -1.4883 17325TIP3 H222875 1.470 6.030 0.818 -0.6110 -0.4591 -2.0170 17326TIP3 OH222876 4.558 0.850 3.065 -0.1454 0.0157 -0.2167 17326TIP3 H122877 4.505 0.865 2.987 -0.5184 2.9683 0.4631 17326TIP3 H222878 4.638 0.810 3.032 -0.5875 0.5115 -2.0170 17327TIP3 OH222879 3.640 8.270 4.160 -0.0033 -0.3605 -0.3996 17327TIP3 H122880 3.660 8.311 4.244 -0.2616 -2.5203 0.7731 17327TIP3 H222881 3.581 8.333 4.117 -1.8494 -0.2334 2.0651 17328TIP3 OH222882 10.876 7.650 12.034 0.1230 -0.3637 -0.2243 17328TIP3 H122883 10.918 7.661 11.949 -0.5287 0.5872 -0.4488 17328TIP3 H222884 10.782 7.649 12.014 -0.0475 0.1866 0.5082 17329TIP3 OH222885 7.713 2.421 0.084 0.0340 -0.2085 -0.1442 17329TIP3 H122886 7.711 2.345 0.025 -0.8175 0.1605 -0.6091 17329TIP3 H222887 7.656 2.485 0.043 0.2332 0.4487 0.5758 17330TIP3 OH222888 10.879 3.691 11.365 -0.1324 -0.6931 -0.3075 17330TIP3 H122889 10.795 3.645 11.357 -0.1602 -0.6787 -0.1002 17330TIP3 H222890 10.927 3.641 11.432 -0.9807 0.7899 1.5143 17331TIP3 OH222891 7.227 4.855 14.810 -0.8970 0.3703 0.4955 17331TIP3 H122892 7.219 4.945 14.843 -0.1701 0.0477 1.6179 17331TIP3 H222893 7.319 4.847 14.784 -1.2656 0.3521 -0.8838 17332TIP3 OH222894 9.202 6.070 12.001 -0.7147 0.7602 0.2672 17332TIP3 H122895 9.221 6.121 12.080 -0.8176 0.2042 0.6619 17332TIP3 H222896 9.202 5.979 12.031 -0.3541 0.5130 -0.4583 17333TIP3 OH222897 7.284 11.637 9.939 -0.0842 -0.2673 0.3985 17333TIP3 H122898 7.339 11.706 9.901 0.4524 -0.0517 1.5261 17333TIP3 H222899 7.298 11.561 9.883 -2.3228 1.0388 -2.2121 17334TIP3 OH222900 10.047 11.833 11.035 0.2112 -0.9220 0.1333 17334TIP3 H122901 9.962 11.871 11.015 1.6921 2.0628 -1.2685 17334TIP3 H222902 10.046 11.747 10.995 -2.5799 -1.6003 1.4244 17335TIP3 OH222903 4.548 12.025 12.104 0.1516 -0.7554 -0.4593 17335TIP3 H122904 4.476 12.082 12.076 2.1629 1.7957 -0.7737 17335TIP3 H222905 4.546 11.952 12.042 -1.2973 -0.0235 -1.3337 17336TIP3 OH222906 1.545 2.613 5.203 0.4659 0.0757 -0.5611 17336TIP3 H122907 1.635 2.587 5.185 0.6764 0.0367 0.5108 17336TIP3 H222908 1.553 2.693 5.254 -0.1134 0.2059 -0.6688 17337TIP3 OH222909 1.167 2.468 13.889 0.4010 0.0422 -0.0453 17337TIP3 H122910 1.141 2.552 13.851 -1.6933 0.0491 1.2026 17337TIP3 H222911 1.160 2.482 13.984 0.7506 -1.3211 0.2009 17338TIP3 OH222912 10.982 4.123 11.798 -0.2734 0.5971 0.0657 17338TIP3 H122913 10.935 4.204 11.781 -1.7694 -0.1782 0.3118 17338TIP3 H222914 11.044 4.115 11.725 0.0372 2.0250 0.1431 17339TIP3 OH222915 5.557 10.951 10.419 0.2070 -0.0141 0.0172 17339TIP3 H122916 5.484 10.889 10.428 2.3220 -3.0881 -1.9821 17339TIP3 H222917 5.596 10.954 10.506 0.4782 -2.1983 0.0326 17340TIP3 OH222918 10.707 3.835 13.327 0.4332 0.5371 -0.2653 17340TIP3 H122919 10.627 3.829 13.274 -0.8264 0.1127 1.5713 17340TIP3 H222920 10.770 3.779 13.281 -1.0985 -1.1055 -0.5098 17341TIP3 OH222921 4.216 1.129 4.543 -0.5689 -0.2755 0.1424 17341TIP3 H122922 4.198 1.035 4.539 -0.5886 -0.2828 0.4215 17341TIP3 H222923 4.285 1.142 4.478 -1.0115 -0.3758 -0.3604 17342TIP3 OH222924 4.997 10.260 6.254 -0.0938 -1.0134 -0.3246 17342TIP3 H122925 4.904 10.238 6.260 -0.0026 -1.4604 -0.5377 17342TIP3 H222926 5.014 10.266 6.160 -0.2464 0.5432 -0.2867 17343TIP3 OH222927 10.318 3.095 3.607 -0.2912 -0.0973 -0.1830 17343TIP3 H122928 10.280 3.049 3.682 2.4792 1.6179 2.5149 17343TIP3 H222929 10.266 3.175 3.598 -1.3070 -0.8167 -0.8600 17344TIP3 OH222930 3.503 5.627 0.338 0.0809 0.0969 -0.1770 17344TIP3 H122931 3.463 5.624 0.251 -1.8161 -1.4969 0.6705 17344TIP3 H222932 3.430 5.639 0.398 0.6974 -3.2153 1.4744 17345TIP3 OH222933 3.712 3.385 13.423 -0.4923 -0.1544 -0.3565 17345TIP3 H122934 3.653 3.353 13.355 -0.5406 -1.9782 0.5001 17345TIP3 H222935 3.704 3.322 13.494 -1.6307 2.4509 2.0422 17346TIP3 OH222936 7.792 5.345 1.796 -0.5830 -0.2688 -0.0788 17346TIP3 H122937 7.747 5.308 1.872 -0.3382 -1.3446 -0.4440 17346TIP3 H222938 7.722 5.369 1.736 -0.7968 0.9145 0.6172 17347TIP3 OH222939 8.939 4.053 1.259 0.7886 0.5869 -0.0396 17347TIP3 H122940 8.872 4.104 1.214 -0.8508 0.7359 2.3330 17347TIP3 H222941 8.899 3.966 1.270 1.9415 -0.0268 -0.5672 17348TIP3 OH222942 0.989 4.314 11.929 0.3904 0.2791 -0.3955 17348TIP3 H122943 0.944 4.364 11.997 -1.0782 -0.7550 -0.5499 17348TIP3 H222944 1.078 4.350 11.928 0.1043 1.1612 1.1982 17349TIP3 OH222945 9.163 6.191 11.446 0.1416 -0.0865 -0.1185 17349TIP3 H122946 9.132 6.183 11.356 0.6735 -0.6523 -0.2566 17349TIP3 H222947 9.240 6.134 11.451 -0.4575 -0.8516 0.9588 17350TIP3 OH222948 1.933 1.949 10.824 0.7063 0.0860 0.1949 17350TIP3 H122949 1.856 1.891 10.828 0.4382 0.4461 0.2883 17350TIP3 H222950 1.908 2.017 10.762 1.3038 -0.2970 -0.4865 17351TIP3 OH222951 11.313 8.896 1.725 -0.3321 -0.4977 -0.0323 17351TIP3 H122952 11.252 8.895 1.651 -1.5422 0.8496 0.8921 17351TIP3 H222953 11.373 8.968 1.705 -0.7660 -0.0223 0.3724 17352TIP3 OH222954 7.794 9.997 13.933 0.5445 -0.1811 -0.5689 17352TIP3 H122955 7.737 9.920 13.921 0.5144 0.2144 -3.6553 17352TIP3 H222956 7.776 10.026 14.022 -0.5930 -2.8308 0.1648 17353TIP3 OH222957 8.937 4.995 4.236 -0.3477 0.0297 -0.2524 17353TIP3 H122958 8.887 5.015 4.315 1.1746 -2.0611 1.3564 17353TIP3 H222959 9.027 5.019 4.258 0.5603 -2.9337 -0.2808 17354TIP3 OH222960 1.133 8.236 10.031 0.1458 -0.1271 -0.2790 17354TIP3 H122961 1.043 8.263 10.053 0.0811 0.2791 -0.9870 17354TIP3 H222962 1.173 8.316 9.996 0.4736 -0.5451 -0.8718 17355TIP3 OH222963 8.226 10.846 2.947 -0.3262 -0.0845 0.0181 17355TIP3 H122964 8.217 10.775 3.011 -0.4101 -0.1535 -0.0706 17355TIP3 H222965 8.136 10.869 2.923 -0.3099 -1.6611 -1.8449 17356TIP3 OH222966 1.856 8.964 1.771 -0.1826 0.8886 0.1188 17356TIP3 H122967 1.949 8.949 1.753 -0.1115 1.7327 -0.2384 17356TIP3 H222968 1.855 9.029 1.840 -0.5079 0.0238 0.9563 17357TIP3 OH222969 2.245 8.654 2.652 -0.2706 0.0115 -0.4057 17357TIP3 H122970 2.339 8.673 2.652 0.0797 -1.0314 3.2203 17357TIP3 H222971 2.237 8.571 2.606 0.7953 -0.6115 0.4994 17358TIP3 OH222972 2.273 3.577 13.517 0.1346 0.2968 0.2319 17358TIP3 H122973 2.221 3.556 13.439 -0.2182 -2.1290 1.0380 17358TIP3 H222974 2.364 3.573 13.487 -0.0215 0.4931 -0.2825 17359TIP3 OH222975 0.945 1.973 11.859 0.0244 -0.2441 0.4267 17359TIP3 H122976 0.910 1.959 11.771 1.0907 -0.2636 -0.0134 17359TIP3 H222977 1.000 1.896 11.875 2.1450 1.0537 -0.0947 17360TIP3 OH222978 11.924 7.830 12.094 0.4774 0.0949 -0.1192 17360TIP3 H122979 11.867 7.863 12.025 -0.3716 -1.4081 -0.1697 17360TIP3 H222980 11.869 7.773 12.146 1.7780 -0.9250 0.1955 17361TIP3 OH222981 1.608 5.469 3.845 -0.5711 -0.3891 -0.0566 17361TIP3 H122982 1.623 5.384 3.885 0.9899 -0.5996 -0.9894 17361TIP3 H222983 1.694 5.511 3.846 -0.7705 0.1523 -1.8800 17362TIP3 OH222984 0.690 1.307 6.078 -0.3737 -0.1407 0.0650 17362TIP3 H122985 0.750 1.340 6.146 -1.0442 0.8462 0.1974 17362TIP3 H222986 0.703 1.366 6.004 -0.4084 -0.5789 -0.2927 17363TIP3 OH222987 4.022 1.685 0.749 0.1054 -0.1981 0.2831 17363TIP3 H122988 4.060 1.768 0.719 -0.7154 -0.1916 -0.7832 17363TIP3 H222989 3.928 1.703 0.756 0.1079 -0.5975 1.5805 17364TIP3 OH222990 0.978 8.461 10.742 0.3253 -0.1700 -0.0922 17364TIP3 H122991 1.034 8.391 10.774 -0.1723 -1.3659 -1.6778 17364TIP3 H222992 1.029 8.541 10.757 1.4989 -0.9974 0.5091 17365TIP3 OH222993 0.578 4.833 11.614 0.2753 -0.0150 -0.1145 17365TIP3 H122994 0.530 4.754 11.589 -0.1790 0.1679 0.1745 17365TIP3 H222995 0.511 4.900 11.624 0.2642 -0.3094 2.5716 17366TIP3 OH222996 5.808 0.986 12.928 0.1807 0.3912 0.2748 17366TIP3 H122997 5.823 1.072 12.968 0.6645 0.8376 -0.8263 17366TIP3 H222998 5.737 0.948 12.979 0.9298 0.8267 1.7135 17367TIP3 OH222999 3.331 10.819 2.201 0.0782 -0.0475 -0.0901 17367TIP3 H123000 3.294 10.781 2.280 0.2413 1.9905 1.0357 17367TIP3 H223001 3.425 10.823 2.217 0.3399 -1.2094 -1.1427 17368TIP3 OH223002 1.325 1.416 1.971 0.0509 0.0332 0.4677 17368TIP3 H123003 1.394 1.450 2.028 0.7090 0.4125 -0.5364 17368TIP3 H223004 1.250 1.474 1.988 0.6701 1.0163 -0.0583 17369TIP3 OH223005 1.081 5.248 10.479 0.6871 0.0156 0.6547 17369TIP3 H123006 1.008 5.211 10.528 1.4610 -0.6385 1.3385 17369TIP3 H223007 1.041 5.310 10.419 -0.6687 -1.9807 -0.6011 17370TIP3 OH223008 5.657 0.142 13.672 0.2019 0.4096 -0.6440 17370TIP3 H123009 5.747 0.126 13.699 0.3958 -0.5413 -1.7713 17370TIP3 H223010 5.655 0.236 13.651 0.5469 0.7383 0.7128 17371TIP3 OH223011 4.248 9.996 10.197 0.2640 -0.3294 0.1769 17371TIP3 H123012 4.328 9.959 10.159 1.5587 2.0916 0.3311 17371TIP3 H223013 4.212 9.926 10.250 1.3545 -2.0406 -1.2272 17372TIP3 OH223014 6.973 2.707 12.957 -0.1374 0.0873 -0.6938 17372TIP3 H123015 7.032 2.635 12.934 1.6905 1.2891 0.0030 17372TIP3 H223016 6.885 2.671 12.944 0.7082 -2.1963 -0.5571 17373TIP3 OH223017 2.389 5.121 13.766 0.0247 0.2176 -0.2934 17373TIP3 H123018 2.470 5.072 13.748 1.3458 2.0657 0.3117 17373TIP3 H223019 2.363 5.157 13.682 -0.5799 -0.9151 -0.6144 17374TIP3 OH223020 1.272 2.873 1.370 -0.1835 0.3995 0.1146 17374TIP3 H123021 1.316 2.868 1.455 0.4383 -3.3512 -0.2617 17374TIP3 H223022 1.343 2.880 1.307 -0.2167 -1.9255 -0.2804 17375TIP3 OH223023 8.398 9.605 13.911 0.8630 -0.1086 0.4055 17375TIP3 H123024 8.442 9.688 13.895 -0.6786 0.9359 1.3345 17375TIP3 H223025 8.321 9.628 13.962 1.0241 -2.2494 1.7483 17376TIP3 OH223026 6.604 3.228 0.821 0.0868 0.0088 -0.1444 17376TIP3 H123027 6.607 3.230 0.726 0.2694 -0.4225 -0.1499 17376TIP3 H223028 6.580 3.137 0.843 -1.1844 0.4077 0.1907 17377TIP3 OH223029 9.049 4.487 3.463 -0.4397 0.0583 0.0601 17377TIP3 H123030 8.954 4.500 3.463 -0.4463 0.0795 0.9455 17377TIP3 H223031 9.082 4.553 3.401 -1.1010 -0.8640 -1.3230 17378TIP3 OH223032 5.987 7.475 14.434 0.9782 -0.4150 0.1317 17378TIP3 H123033 5.900 7.509 14.414 0.1925 -1.4316 1.7260 17378TIP3 H223034 5.993 7.393 14.385 1.7665 0.4829 -1.3807 17379TIP3 OH223035 0.699 1.974 5.132 -0.2896 0.3801 -0.1830 17379TIP3 H123036 0.640 2.022 5.074 -1.5408 0.8257 1.3799 17379TIP3 H223037 0.714 2.034 5.205 -0.8839 -1.0960 1.2202 17380TIP3 OH223038 6.840 8.046 10.638 0.2386 -0.0870 1.0272 17380TIP3 H123039 6.921 8.074 10.682 -0.2891 0.2210 1.8192 17380TIP3 H223040 6.851 8.076 10.548 0.5685 0.8735 1.3743 17381TIP3 OH223041 3.504 7.156 2.298 0.1373 -0.1322 0.1238 17381TIP3 H123042 3.485 7.073 2.252 -0.0630 -0.8773 1.5068 17381TIP3 H223043 3.596 7.149 2.322 -0.1040 -0.3337 0.9966 17382TIP3 OH223044 5.833 1.235 13.613 -0.1252 -0.8227 -0.0191 17382TIP3 H123045 5.926 1.215 13.626 -0.3996 -2.0335 0.1755 17382TIP3 H223046 5.803 1.270 13.697 1.0977 3.7421 -1.1919 17383TIP3 OH223047 6.130 8.091 11.785 -0.0248 -0.3155 0.2642 17383TIP3 H123048 6.208 8.105 11.731 -1.0808 2.1014 -0.7863 17383TIP3 H223049 6.068 8.048 11.727 -0.2768 -0.0697 0.3526 17384TIP3 OH223050 9.429 6.445 0.617 -0.3354 0.2732 -0.0670 17384TIP3 H123051 9.371 6.508 0.573 -1.1630 -0.4102 0.0282 17384TIP3 H223052 9.394 6.438 0.706 -0.1792 -0.2465 -0.0452 17385TIP3 OH223053 6.894 5.582 1.286 -0.0732 0.0150 -0.5257 17385TIP3 H123054 6.917 5.636 1.361 -1.1577 -1.2870 0.8018 17385TIP3 H223055 6.814 5.622 1.251 -1.6186 -1.3629 1.2407 17386TIP3 OH223056 7.441 10.256 9.923 -0.1017 -0.2890 0.1564 17386TIP3 H123057 7.489 10.203 9.860 0.8808 0.0317 0.6184 17386TIP3 H223058 7.432 10.342 9.881 -0.0797 -0.2829 0.1635 17387TIP3 OH223059 11.333 6.945 3.169 0.0456 0.4265 0.1242 17387TIP3 H123060 11.239 6.939 3.154 0.0841 -0.5679 0.1644 17387TIP3 H223061 11.373 6.903 3.093 0.4164 0.1446 0.4621 17388TIP3 OH223062 7.916 9.989 14.907 0.3451 0.0414 -0.5147 17388TIP3 H123063 7.833 9.956 14.942 -0.0132 -0.4461 -1.7548 17388TIP3 H223064 7.901 9.994 14.812 1.6067 0.3157 -0.7129 17389TIP3 OH223065 7.977 2.163 1.544 0.2421 -0.2021 -0.1294 17389TIP3 H123066 8.035 2.143 1.617 1.2951 2.2120 -0.1954 17389TIP3 H223067 8.027 2.137 1.466 0.6228 0.4545 -0.1147 17390TIP3 OH223068 1.577 10.402 12.173 -0.1287 -0.1225 -0.4801 17390TIP3 H123069 1.527 10.354 12.239 -0.0762 -1.0919 -1.1345 17390TIP3 H223070 1.514 10.462 12.134 0.2946 2.0207 1.8657 17391TIP3 OH223071 8.400 3.957 2.555 -0.1231 0.1514 -0.5700 17391TIP3 H123072 8.474 3.917 2.602 0.2271 -0.7356 -1.8317 17391TIP3 H223073 8.400 4.048 2.585 1.8653 0.3358 -0.9451 17392TIP3 OH223074 11.587 2.728 5.515 -0.1786 0.1578 -0.7990 17392TIP3 H123075 11.631 2.784 5.580 -1.7207 -0.2986 0.7308 17392TIP3 H223076 11.536 2.789 5.462 -1.9894 0.2936 0.9717 17393TIP3 OH223077 6.161 10.366 1.363 0.8020 0.2494 -0.6368 17393TIP3 H123078 6.083 10.419 1.350 0.2551 -0.3332 0.1748 17393TIP3 H223079 6.171 10.317 1.281 1.2506 1.4909 -1.3507 17394TIP3 OH223080 3.594 8.338 12.761 0.3530 0.6336 -0.2731 17394TIP3 H123081 3.669 8.387 12.795 0.1900 0.9970 -0.4310 17394TIP3 H223082 3.578 8.376 12.674 -0.8432 1.4905 0.2844 17395TIP3 OH223083 6.292 11.244 2.325 -0.6555 0.2826 0.5966 17395TIP3 H123084 6.247 11.292 2.255 -1.6881 -0.6438 0.6110 17395TIP3 H223085 6.384 11.269 2.315 -0.5280 -0.9062 -2.0049 17396TIP3 OH223086 10.187 11.481 14.975 0.4190 -0.4113 -0.4831 17396TIP3 H123087 10.269 11.495 14.927 0.4802 1.4603 0.0903 17396TIP3 H223088 10.181 11.555 15.034 -0.6841 -1.6002 0.9772 17397TIP3 OH223089 7.360 8.792 0.190 0.9222 0.0744 -0.1608 17397TIP3 H123090 7.420 8.718 0.192 1.1073 0.2286 0.2322 17397TIP3 H223091 7.349 8.812 0.097 0.3674 -0.8450 -0.2954 17398TIP3 OH223092 5.794 11.676 10.285 0.5719 0.7080 -0.0312 17398TIP3 H123093 5.844 11.757 10.281 -1.5361 2.0152 -2.1723 17398TIP3 H223094 5.780 11.652 10.194 -0.6485 -0.9265 0.5331 17399TIP3 OH223095 0.267 7.116 10.612 -0.6713 -0.4456 0.3807 17399TIP3 H123096 0.273 7.157 10.525 -0.7462 1.2223 1.1127 17399TIP3 H223097 0.180 7.141 10.644 -1.2146 -2.2274 0.4038 17400TIP3 OH223098 10.982 1.090 4.227 0.5285 0.0223 -0.0028 17400TIP3 H123099 11.014 1.073 4.139 -0.9851 -0.9047 -0.4170 17400TIP3 H223100 10.888 1.105 4.216 0.5478 1.3168 1.2999 17401TIP3 OH223101 9.337 4.662 14.624 0.2928 -0.5290 -0.2878 17401TIP3 H123102 9.260 4.695 14.577 -1.3679 -0.9231 2.0007 17401TIP3 H223103 9.401 4.733 14.616 -0.8784 0.5086 -0.8984 17402TIP3 OH223104 7.846 10.186 13.698 -0.2589 0.4157 -0.8036 17402TIP3 H123105 7.856 10.091 13.709 -1.5061 0.4351 0.7968 17402TIP3 H223106 7.850 10.221 13.787 0.2458 1.8970 -1.3836 17403TIP3 OH223107 7.967 3.740 4.115 -0.4780 -0.1137 0.3724 17403TIP3 H123108 7.959 3.835 4.124 1.2552 -0.0073 1.1314 17403TIP3 H223109 8.035 3.728 4.049 -0.7239 -0.8326 0.2471 17404TIP3 OH223110 1.468 9.999 4.858 -0.1731 -0.2306 -0.0259 17404TIP3 H123111 1.431 10.000 4.946 0.6964 -0.5517 0.3590 17404TIP3 H223112 1.492 10.090 4.840 0.5969 -0.3140 0.5015 17405TIP3 OH223113 0.043 7.113 13.101 -0.0412 0.0859 -0.1646 17405TIP3 H123114 0.020 7.168 13.175 -0.5131 -1.5742 0.9835 17405TIP3 H223115 12.095 7.051 13.092 1.7425 -2.2479 0.5421 17406TIP3 OH223116 8.712 9.894 3.432 0.1160 -0.0855 -0.4909 17406TIP3 H123117 8.634 9.920 3.383 -0.2921 -0.0366 0.1725 17406TIP3 H223118 8.679 9.832 3.497 0.7254 -0.4984 -0.5689 17407TIP3 OH223119 11.809 4.033 11.007 -0.3003 -0.0110 0.1052 17407TIP3 H123120 11.796 3.965 10.941 -0.7719 -2.1059 2.2332 17407TIP3 H223121 11.892 4.010 11.049 0.5428 1.9221 -0.3950 17408TIP3 OH223122 0.935 11.469 13.936 0.2193 -0.0925 1.1757 17408TIP3 H123123 0.854 11.418 13.933 0.6165 -0.6918 0.0594 17408TIP3 H223124 0.912 11.555 13.901 0.6308 -1.1338 -1.9228 17409TIP3 OH223125 3.880 3.823 0.234 0.2877 -0.5951 -0.5925 17409TIP3 H123126 3.959 3.844 0.283 -0.7131 -0.0525 0.8336 17409TIP3 H223127 3.904 3.746 0.182 1.6672 -0.5906 0.0088 17410TIP3 OH223128 4.326 1.740 3.354 -0.0860 0.1930 -0.5716 17410TIP3 H123129 4.365 1.666 3.306 1.9341 0.1999 0.9234 17410TIP3 H223130 4.264 1.699 3.414 0.5945 -0.2699 -0.1610 17411TIP3 OH223131 9.621 5.946 12.662 0.2523 0.3251 0.3392 17411TIP3 H123132 9.642 5.899 12.743 0.7653 1.1861 0.7279 17411TIP3 H223133 9.604 6.036 12.691 -1.9523 0.1576 -0.2226 17412TIP3 OH223134 10.904 11.185 15.177 -0.4285 0.4125 0.0227 17412TIP3 H123135 10.996 11.211 15.182 -0.6881 1.1696 1.3537 17412TIP3 H223136 10.907 11.090 15.163 0.6418 -0.1527 3.1696 17413TIP3 OH223137 8.417 1.663 11.615 0.8612 -0.1416 -0.1963 17413TIP3 H123138 8.507 1.671 11.584 0.9456 -3.9993 -1.3534 17413TIP3 H223139 8.372 1.612 11.548 -1.2957 -1.1722 1.8829 17414TIP3 OH223140 5.484 10.404 4.380 -0.2658 0.4363 -0.3299 17414TIP3 H123141 5.457 10.316 4.405 0.1014 0.4164 0.0122 17414TIP3 H223142 5.402 10.451 4.362 -0.4033 -0.6069 -2.7729 17415TIP3 OH223143 2.499 8.349 2.840 0.1351 0.2108 -0.2454 17415TIP3 H123144 2.561 8.419 2.861 -1.2870 1.5445 -0.3039 17415TIP3 H223145 2.508 8.337 2.746 0.0382 0.6756 -0.3178 17416TIP3 OH223146 9.894 1.245 1.160 -0.0484 -0.4633 0.1876 17416TIP3 H123147 9.966 1.183 1.172 -0.8363 -1.6189 -0.7588 17416TIP3 H223148 9.833 1.226 1.231 0.3562 0.2039 0.7217 17417TIP3 OH223149 2.110 10.513 4.532 0.1188 0.0724 0.3394 17417TIP3 H123150 2.125 10.591 4.479 2.1179 1.2906 2.4934 17417TIP3 H223151 2.098 10.443 4.469 0.3063 1.7630 -1.6911 17418TIP3 OH223152 1.396 3.782 12.327 0.2030 0.3787 -0.0226 17418TIP3 H123153 1.346 3.861 12.348 -0.6242 0.2583 -1.3590 17418TIP3 H223154 1.369 3.719 12.393 -0.0199 0.8641 0.3602 17419TIP3 OH223155 2.216 4.868 10.925 -0.4738 0.2968 0.5047 17419TIP3 H123156 2.217 4.790 10.981 0.3893 0.0927 0.2057 17419TIP3 H223157 2.216 4.833 10.836 -0.4880 0.6366 0.3712 17420TIP3 OH223158 8.405 10.377 2.108 0.0480 0.4007 0.4418 17420TIP3 H123159 8.357 10.434 2.168 0.8960 1.7033 -0.0749 17420TIP3 H223160 8.432 10.302 2.162 -0.1531 1.0092 1.4020 17421TIP3 OH223161 10.345 9.821 10.065 -0.8982 -0.0752 -0.0593 17421TIP3 H123162 10.253 9.819 10.036 -0.4004 -0.1803 -1.7302 17421TIP3 H223163 10.388 9.880 10.003 0.1285 0.1359 0.8441 17422TIP3 OH223164 1.795 1.750 11.003 -0.2868 0.0292 -0.3901 17422TIP3 H123165 1.823 1.741 11.094 -1.3202 -0.1520 -0.0781 17422TIP3 H223166 1.700 1.739 11.006 -0.2318 -0.9587 -1.6243 17423TIP3 OH223167 2.637 3.428 5.077 -0.3509 -0.7360 -0.2517 17423TIP3 H123168 2.689 3.349 5.061 -2.0258 -1.8528 -0.3604 17423TIP3 H223169 2.646 3.443 5.171 -0.0359 -1.0576 -0.2270 17424TIP3 OH223170 11.756 8.390 14.856 0.3120 -0.2282 0.0759 17424TIP3 H123171 11.686 8.375 14.794 -0.2448 0.6826 0.4712 17424TIP3 H223172 11.712 8.404 14.940 0.9264 0.7871 0.2485 17425TIP3 OH223173 0.495 7.219 1.226 0.4614 0.4842 0.0804 17425TIP3 H123174 0.515 7.156 1.156 0.3396 1.6156 -0.9926 17425TIP3 H223175 0.411 7.257 1.202 -0.3944 -0.2726 1.7156 17426TIP3 OH223176 6.621 5.443 13.908 -0.1854 -0.5537 0.3601 17426TIP3 H123177 6.526 5.451 13.903 -0.3867 -1.6149 1.8615 17426TIP3 H223178 6.636 5.381 13.980 1.6799 0.6757 1.0978 17427TIP3 OH223179 5.060 10.654 13.991 -0.4036 -0.0081 -0.0591 17427TIP3 H123180 5.113 10.645 14.071 -1.6837 0.1679 0.8377 17427TIP3 H223181 5.115 10.617 13.922 1.4354 1.3541 0.5817 17428TIP3 OH223182 8.920 0.844 3.112 0.3870 -0.3580 0.4050 17428TIP3 H123183 8.895 0.787 3.184 -2.5199 -0.0058 -0.2058 17428TIP3 H223184 8.843 0.898 3.096 1.8120 1.3167 -1.3541 17429TIP3 OH223185 8.323 11.707 11.939 -0.1343 -0.0369 -0.0496 17429TIP3 H123186 8.283 11.715 11.853 -0.5142 0.9510 0.2145 17429TIP3 H223187 8.414 11.681 11.921 0.2267 1.6470 -0.8321 17430TIP3 OH223188 8.353 11.011 1.922 0.3566 -0.3345 -0.7543 17430TIP3 H123189 8.408 10.951 1.972 0.2616 -0.2660 -0.5690 17430TIP3 H223190 8.363 10.982 1.831 0.2921 -0.6473 -0.6624 17431TIP3 OH223191 2.250 9.107 0.953 0.7456 -0.1734 0.4904 17431TIP3 H123192 2.271 9.162 1.029 -3.2101 1.0108 0.9600 17431TIP3 H223193 2.173 9.058 0.980 -0.5510 -0.0534 -2.5611 17432TIP3 OH223194 3.716 7.691 1.977 0.0128 0.3662 0.0191 17432TIP3 H123195 3.666 7.722 2.052 -0.8442 -0.4104 -0.2108 17432TIP3 H223196 3.671 7.610 1.951 1.7584 -0.7121 0.1964 17433TIP3 OH223197 8.993 9.846 13.719 -0.5654 0.3993 -0.0450 17433TIP3 H123198 8.967 9.934 13.691 0.7065 0.7408 -0.2004 17433TIP3 H223199 8.953 9.788 13.654 -0.9902 0.9048 -0.2382 17434TIP3 OH223200 3.054 10.609 0.453 -0.2729 -0.3270 -0.0615 17434TIP3 H123201 3.043 10.525 0.410 0.0616 -1.0202 1.1496 17434TIP3 H223202 2.970 10.627 0.494 -0.2612 -0.2095 -0.0871 17435TIP3 OH223203 2.130 8.138 0.813 0.0537 -0.2963 0.0558 17435TIP3 H123204 2.211 8.135 0.763 -0.1855 0.7937 -0.4250 17435TIP3 H223205 2.156 8.123 0.904 0.6654 -0.8755 -0.2072 17436TIP3 OH223206 3.711 5.968 2.156 -0.3869 -0.3927 -0.4325 17436TIP3 H123207 3.623 6.005 2.166 -0.3390 -0.0659 -1.1158 17436TIP3 H223208 3.696 5.874 2.143 -0.5690 -0.4841 0.3976 17437TIP3 OH223209 5.663 8.708 10.797 0.1067 0.4353 -0.1849 17437TIP3 H123210 5.747 8.678 10.829 0.1445 -0.0877 -0.7538 17437TIP3 H223211 5.676 8.801 10.778 1.0445 0.0022 -1.8289 17438TIP3 OH223212 9.102 10.791 14.613 0.8460 -0.9047 -0.1024 17438TIP3 H123213 9.113 10.705 14.653 0.1202 0.0157 2.2574 17438TIP3 H223214 9.056 10.843 14.680 0.7435 1.1449 -1.6659 17439TIP3 OH223215 3.829 5.805 0.467 0.5061 -0.1007 0.6124 17439TIP3 H123216 3.907 5.855 0.491 0.2424 1.6116 -1.7381 17439TIP3 H223217 3.758 5.870 0.467 -0.1520 -0.7536 -1.0644 17440TIP3 OH223218 5.381 4.441 14.090 -0.4687 0.6151 -0.5871 17440TIP3 H123219 5.347 4.395 14.013 -0.7623 2.4169 -1.5911 17440TIP3 H223220 5.472 4.413 14.096 -0.9770 -1.1086 -0.3318 17441TIP3 OH223221 4.333 1.450 13.768 0.1065 -0.1854 -0.6665 17441TIP3 H123222 4.279 1.514 13.815 0.0441 -0.0512 -0.9179 17441TIP3 H223223 4.270 1.389 13.730 0.2125 -1.1568 0.6360 17442TIP3 OH223224 4.039 1.292 0.849 -0.5306 -0.0362 -0.5307 17442TIP3 H123225 3.962 1.239 0.871 -0.1475 -1.3688 -2.2224 17442TIP3 H223226 4.114 1.237 0.871 -0.0818 0.5822 -0.4794 17443TIP3 OH223227 10.194 4.636 11.530 0.5885 -0.7575 -0.1516 17443TIP3 H123228 10.245 4.717 11.527 -1.2158 0.4070 -0.4020 17443TIP3 H223229 10.226 4.585 11.456 1.7663 -0.3308 0.0334 17444TIP3 OH223230 7.191 9.420 12.332 0.1060 -0.3896 -0.7174 17444TIP3 H123231 7.193 9.455 12.421 1.4294 2.7327 -1.8150 17444TIP3 H223232 7.098 9.418 12.310 -0.1393 2.4137 -0.4013 17445TIP3 OH223233 5.272 3.353 2.002 0.0635 -0.2064 0.6831 17445TIP3 H123234 5.272 3.392 1.915 -0.5688 -0.3112 0.6328 17445TIP3 H223235 5.358 3.376 2.038 1.3933 -2.2961 -0.8923 17446TIP3 OH223236 9.038 7.436 10.516 -0.0755 -0.4693 -0.1806 17446TIP3 H123237 9.086 7.440 10.598 -0.4849 2.0208 0.0309 17446TIP3 H223238 8.953 7.400 10.539 -0.3944 0.7601 0.6287 17447TIP3 OH223239 5.151 2.711 10.792 -0.4592 0.2857 0.1122 17447TIP3 H123240 5.226 2.731 10.736 0.1634 0.0954 0.8627 17447TIP3 H223241 5.190 2.690 10.877 -1.2678 -1.3882 0.0945 17448TIP3 OH223242 6.338 9.536 3.030 0.2620 -0.0069 -0.4908 17448TIP3 H123243 6.423 9.527 3.073 -0.5438 -0.9485 1.0298 17448TIP3 H223244 6.281 9.473 3.076 -1.1140 0.1833 -1.8363 17449TIP3 OH223245 11.257 1.874 0.249 0.0741 0.2067 -0.3014 17449TIP3 H123246 11.257 1.930 0.326 0.3387 -0.5649 0.2597 17449TIP3 H223247 11.215 1.928 0.181 -2.0208 0.1791 0.8988 17450TIP3 OH223248 2.536 3.635 3.687 0.3745 0.1493 0.2644 17450TIP3 H123249 2.624 3.597 3.683 -0.8188 -3.1012 1.4622 17450TIP3 H223250 2.484 3.582 3.627 -1.3265 0.1142 1.6883 17451TIP3 OH223251 5.573 0.110 13.025 -0.3938 -0.8749 0.3665 17451TIP3 H123252 5.588 0.016 13.037 1.0260 -0.6772 0.2725 17451TIP3 H223253 5.582 0.124 12.931 -0.1246 -0.5742 0.4349 17452TIP3 OH223254 2.514 11.377 14.679 0.6236 -0.6098 0.1379 17452TIP3 H123255 2.517 11.349 14.770 -0.7035 -1.1624 0.0325 17452TIP3 H223256 2.597 11.346 14.642 1.8370 0.8764 1.4648 17453TIP3 OH223257 10.322 5.828 14.393 -0.3205 -0.0136 0.2014 17453TIP3 H123258 10.386 5.854 14.459 0.0309 0.1504 -0.1926 17453TIP3 H223259 10.373 5.822 14.312 -0.9938 1.1508 -0.3374 17454TIP3 OH223260 10.006 11.092 13.670 0.6268 0.1057 -0.3510 17454TIP3 H123261 10.053 11.134 13.742 2.0320 -2.0173 0.0590 17454TIP3 H223262 9.924 11.141 13.662 0.5453 0.5582 2.5084 17455TIP3 OH223263 2.829 7.474 12.009 0.4031 0.3140 0.4503 17455TIP3 H123264 2.772 7.503 12.080 -1.7005 -1.0441 -0.5418 17455TIP3 H223265 2.783 7.398 11.972 0.5030 1.8840 -3.3797 17456TIP3 OH223266 2.473 11.157 15.457 0.0079 0.3965 0.4449 17456TIP3 H123267 2.408 11.126 0.059 -0.7027 -1.6472 -1.2087 17456TIP3 H223268 2.427 11.158 15.373 1.7490 0.0986 -0.5554 17457TIP3 OH223269 5.589 1.438 4.103 -0.0844 -0.5366 -0.7414 17457TIP3 H123270 5.514 1.490 4.131 0.2140 0.2335 -1.3599 17457TIP3 H223271 5.570 1.349 4.135 -0.1144 0.1314 1.2599 17458TIP3 OH223272 0.236 3.877 13.092 0.6969 0.2377 -0.4762 17458TIP3 H123273 0.264 3.940 13.026 -0.2462 0.2285 -0.9040 17458TIP3 H223274 0.204 3.802 13.042 -1.8293 0.9686 -0.1398 17459TIP3 OH223275 4.778 9.765 9.741 -0.1453 -0.0201 -0.2190 17459TIP3 H123276 4.744 9.677 9.756 1.2695 -0.4849 0.3731 17459TIP3 H223277 4.774 9.777 9.646 -2.8390 0.3418 -0.1502 17460TIP3 OH223278 3.334 5.782 11.676 0.8113 0.5509 0.3298 17460TIP3 H123279 3.330 5.688 11.693 1.9960 0.6045 0.9842 17460TIP3 H223280 3.346 5.822 11.762 0.6295 1.2816 0.0225 17461TIP3 OH223281 2.592 8.595 5.468 -0.0456 0.3454 -0.1729 17461TIP3 H123282 2.571 8.604 5.561 -4.0689 -3.9937 -0.2952 17461TIP3 H223283 2.657 8.524 5.465 -0.9279 -0.4635 -0.6498 17462TIP3 OH223284 6.547 11.931 5.166 0.0784 0.3239 -0.3174 17462TIP3 H123285 6.536 11.982 5.086 -2.3009 1.6277 0.7359 17462TIP3 H223286 6.535 11.994 5.237 3.2696 -0.5369 1.1797 17463TIP3 OH223287 2.573 8.606 15.005 0.0880 0.1431 -0.3416 17463TIP3 H123288 2.517 8.536 14.972 0.2436 0.6719 -1.8219 17463TIP3 H223289 2.529 8.638 15.083 -0.2509 -1.2449 0.0554 17464TIP3 OH223290 6.591 8.848 13.459 -0.0678 -0.0146 0.0300 17464TIP3 H123291 6.554 8.760 13.455 0.4571 -0.2189 -0.2927 17464TIP3 H223292 6.670 8.838 13.512 0.2896 0.1593 -0.4696 17465TIP3 OH223293 4.346 7.317 12.272 0.0907 0.2159 -0.3442 17465TIP3 H123294 4.368 7.410 12.267 2.2491 -0.1181 1.6495 17465TIP3 H223295 4.390 7.278 12.196 -0.3694 0.7023 -0.8746 17466TIP3 OH223296 9.055 2.300 9.811 -0.2440 0.3502 0.1873 17466TIP3 H123297 9.123 2.284 9.746 0.3905 3.1533 0.0500 17466TIP3 H223298 9.099 2.348 9.880 -1.7658 0.8461 0.8429 17467TIP3 OH223299 6.019 2.181 3.556 0.5825 -0.0837 -0.1978 17467TIP3 H123300 6.007 2.102 3.503 2.3879 0.8307 -2.0716 17467TIP3 H223301 6.107 2.172 3.593 -0.1066 -0.0228 1.5581 17468TIP3 OH223302 12.091 6.592 13.520 -0.8499 -0.1631 -0.1004 17468TIP3 H123303 0.024 6.538 13.465 -1.8319 0.6423 -1.9582 17468TIP3 H223304 0.025 6.625 13.588 0.5489 -0.6698 -1.0040 17469TIP3 OH223305 3.331 7.316 14.006 0.4523 -0.0925 0.3541 17469TIP3 H123306 3.275 7.390 13.980 -0.0371 0.5322 2.9396 17469TIP3 H223307 3.408 7.358 14.045 0.7897 -0.9657 0.6332 17470TIP3 OH223308 2.642 3.928 12.992 0.1845 -0.3004 -0.3454 17470TIP3 H123309 2.708 3.981 12.947 -1.7136 -0.0138 -3.0434 17470TIP3 H223310 2.565 3.984 12.995 -0.7582 -1.5901 0.2049 17471TIP3 OH223311 4.938 6.165 0.516 -0.3018 0.0129 0.0980 17471TIP3 H123312 4.987 6.087 0.491 0.7980 1.1835 -1.6187 17471TIP3 H223313 4.996 6.238 0.495 -1.9665 1.3797 -0.0190 17472TIP3 OH223314 11.611 4.453 1.821 -0.3808 -0.0846 -0.3898 17472TIP3 H123315 11.531 4.482 1.779 -1.5855 -0.8562 1.2375 17472TIP3 H223316 11.623 4.362 1.791 -0.2920 -0.0754 -0.3845 17473TIP3 OH223317 10.469 6.744 10.690 0.0340 0.3821 0.0456 17473TIP3 H123318 10.411 6.817 10.707 -0.4592 -0.1862 0.8808 17473TIP3 H223319 10.416 6.666 10.710 1.0204 -0.1473 0.7016 17474TIP3 OH223320 2.255 2.102 2.637 -0.1453 1.1350 -0.6772 17474TIP3 H123321 2.235 2.195 2.647 -0.6973 1.0431 -0.8742 17474TIP3 H223322 2.247 2.067 2.726 3.9776 1.9578 0.2295 17475TIP3 OH223323 8.019 10.865 3.355 -0.1368 0.2510 0.7584 17475TIP3 H123324 7.939 10.864 3.409 -0.7857 -0.3570 -0.1866 17475TIP3 H223325 8.087 10.831 3.413 -0.3907 1.4628 1.8189 17476TIP3 OH223326 8.818 11.598 9.192 -0.2808 0.0637 -0.5094 17476TIP3 H123327 8.800 11.565 9.280 0.3242 0.6772 -0.1520 17476TIP3 H223328 8.746 11.659 9.174 0.4742 1.2113 0.2374 17477TIP3 OH223329 6.631 5.191 9.826 -0.5316 0.0711 -0.0056 17477TIP3 H123330 6.650 5.276 9.787 1.4587 -0.1333 0.4053 17477TIP3 H223331 6.545 5.201 9.867 -1.0326 1.3743 -1.3054 17478TIP3 OH223332 1.062 11.910 5.261 -0.5275 -0.5348 -0.3574 17478TIP3 H123333 0.978 11.870 5.282 -0.6661 0.0540 0.2503 17478TIP3 H223334 1.041 12.000 5.238 -0.2277 -0.7939 -1.7651 17479TIP3 OH223335 4.938 1.917 11.665 -0.6498 0.8518 -0.0096 17479TIP3 H123336 4.900 1.830 11.652 -1.2041 0.8090 1.6223 17479TIP3 H223337 5.017 1.917 11.611 -0.3828 -0.8408 0.3254 17480TIP3 OH223338 8.992 4.166 1.542 0.1760 0.7036 0.3575 17480TIP3 H123339 9.066 4.218 1.513 -1.2589 2.2942 -0.6287 17480TIP3 H223340 8.976 4.105 1.469 0.8551 -0.0816 0.8373 17481TIP3 OH223341 6.014 1.547 12.909 -0.2696 0.6163 -0.5251 17481TIP3 H123342 5.980 1.511 12.991 -1.0237 0.9214 -0.6934 17481TIP3 H223343 6.109 1.549 12.921 -0.1847 -1.4774 -0.5304 17482TIP3 OH223344 7.885 4.565 0.910 -0.2441 -0.5761 -0.4147 17482TIP3 H123345 7.805 4.558 0.962 0.4091 0.1973 0.7510 17482TIP3 H223346 7.855 4.601 0.826 -1.4475 -2.7262 -0.9892 17483TIP3 OH223347 0.326 1.466 13.338 -0.2255 -0.3179 -0.3540 17483TIP3 H123348 0.389 1.523 13.383 -0.4537 -1.4133 1.4500 17483TIP3 H223349 0.373 1.384 13.326 -0.6825 -0.5250 -0.7574 17484TIP3 OH223350 8.972 2.708 13.011 -1.0015 0.1612 0.1311 17484TIP3 H123351 8.955 2.619 12.980 -0.2445 -0.5794 1.7012 17484TIP3 H223352 8.930 2.712 13.096 -3.1415 2.1795 -0.9158 17485TIP3 OH223353 5.763 11.794 1.059 0.4902 0.0017 -0.6852 17485TIP3 H123354 5.854 11.766 1.069 0.2073 -1.2006 -1.3252 17485TIP3 H223355 5.769 11.881 1.021 1.3862 0.5885 0.7223 17486TIP3 OH223356 2.049 8.329 5.281 -0.8449 0.2237 0.1434 17486TIP3 H123357 2.083 8.261 5.222 -2.4511 0.3206 -0.9556 17486TIP3 H223358 2.035 8.405 5.225 1.2899 1.6659 1.4325 17487TIP3 OH223359 0.036 6.349 12.556 -0.4311 0.7230 -0.0277 17487TIP3 H123360 12.094 6.317 12.618 -2.1163 1.7573 -1.1878 17487TIP3 H223361 0.116 6.357 12.608 -2.0350 2.7776 2.4235 17488TIP3 OH223362 5.461 1.122 11.887 0.1405 0.0358 0.0071 17488TIP3 H123363 5.498 1.206 11.914 0.7883 0.6207 -2.4717 17488TIP3 H223364 5.537 1.068 11.867 -0.3008 -0.8014 0.5309 17489TIP3 OH223365 8.585 3.253 2.952 -0.2936 0.4372 0.2603 17489TIP3 H123366 8.633 3.248 2.870 -0.7520 0.5013 -0.0124 17489TIP3 H223367 8.576 3.347 2.970 1.2749 0.4330 1.2561 17490TIP3 OH223368 4.923 8.778 15.420 -0.3820 -0.3392 -0.4682 17490TIP3 H123369 4.935 8.685 15.435 -1.3297 -0.7619 -2.1418 17490TIP3 H223370 5.001 8.819 15.458 -0.1581 -1.7451 0.6525 17491TIP3 OH223371 0.885 7.248 4.231 0.0706 0.3024 -0.3310 17491TIP3 H123372 0.922 7.258 4.143 0.1797 2.5151 -0.1077 17491TIP3 H223373 0.821 7.178 4.222 0.2479 0.3102 -2.1209 17492TIP3 OH223374 0.581 11.820 1.654 0.4480 -0.2303 -0.8101 17492TIP3 H123375 0.641 11.886 1.688 -1.7334 1.2151 0.4804 17492TIP3 H223376 0.571 11.842 1.561 -0.0842 1.1667 -0.4418 17493TIP3 OH223377 2.532 11.649 0.088 0.9668 -0.6284 -0.0056 17493TIP3 H123378 2.626 11.668 0.093 0.8627 -0.2831 1.0723 17493TIP3 H223379 2.527 11.555 0.071 1.5591 -1.2485 2.6988 17494TIP3 OH223380 2.903 11.209 12.092 -0.7788 -0.1291 0.4690 17494TIP3 H123381 2.854 11.291 12.100 -2.7631 -1.0197 -1.3846 17494TIP3 H223382 2.952 11.218 12.011 -1.6911 -1.0578 -0.2098 17495TIP3 OH223383 8.376 4.281 1.408 0.0215 0.3147 0.0945 17495TIP3 H123384 8.428 4.205 1.433 0.9702 1.5392 2.1260 17495TIP3 H223385 8.414 4.310 1.324 1.2746 -0.0264 0.5296 17496TIP3 OH223386 9.917 4.633 11.612 -0.2727 -0.1539 0.1650 17496TIP3 H123387 10.004 4.657 11.580 0.5744 -1.8707 1.0420 17496TIP3 H223388 9.896 4.553 11.563 -0.7982 -0.4463 0.8627 17497TIP3 OH223389 2.816 8.345 2.081 0.7377 -0.0696 0.0861 17497TIP3 H123390 2.835 8.291 2.004 1.1979 1.5325 -0.9964 17497TIP3 H223391 2.898 8.348 2.130 0.3943 -1.2392 0.7606 17498TIP3 OH223392 3.768 5.218 15.194 -0.0653 0.2690 -0.2264 17498TIP3 H123393 3.693 5.277 15.202 0.2202 0.7127 -0.7862 17498TIP3 H223394 3.833 5.253 15.254 0.3834 0.9638 -1.1090 17499TIP3 OH223395 11.811 8.996 5.473 0.3001 -0.2584 -0.4991 17499TIP3 H123396 11.773 8.951 5.548 -0.8005 0.2066 -0.7545 17499TIP3 H223397 11.900 8.962 5.467 -0.3619 -2.0797 -0.4491 17500TIP3 OH223398 0.976 1.433 11.507 -0.0911 0.7009 0.2650 17500TIP3 H123399 0.979 1.352 11.557 0.0834 1.0824 0.8797 17500TIP3 H223400 1.016 1.499 11.564 -3.2404 1.9880 1.1653 17501TIP3 OH223401 2.735 9.776 14.231 0.1966 0.0376 -0.4314 17501TIP3 H123402 2.722 9.696 14.283 1.3571 0.3071 0.2961 17501TIP3 H223403 2.734 9.847 14.295 -0.3134 0.5742 -1.0189 17502TIP3 OH223404 4.102 5.683 13.048 -0.6286 0.1474 -0.1510 17502TIP3 H123405 4.092 5.702 13.141 0.6277 2.4102 -0.4112 17502TIP3 H223406 4.057 5.599 13.036 -1.3998 0.1175 2.3392 17503TIP3 OH223407 0.371 0.203 0.254 -0.3690 -0.3332 0.0914 17503TIP3 H123408 0.407 0.124 0.292 -1.3142 -0.2364 1.2580 17503TIP3 H223409 0.363 0.184 0.160 -0.4530 -1.5611 0.3392 17504TIP3 OH223410 2.233 8.650 3.635 0.2472 -0.5753 0.1432 17504TIP3 H123411 2.280 8.733 3.626 -1.1832 0.2892 0.2219 17504TIP3 H223412 2.141 8.676 3.641 -0.2295 -2.1807 0.1939 17505TIP3 OH223413 0.526 11.512 2.566 -0.1616 -0.4807 0.2295 17505TIP3 H123414 0.466 11.579 2.597 -1.5230 -2.8952 3.4357 17505TIP3 H223415 0.470 11.440 2.539 1.2297 -0.3557 -3.5794 17506TIP3 OH223416 10.915 10.848 2.506 -0.4808 -0.0370 -0.1230 17506TIP3 H123417 10.879 10.921 2.555 -1.3984 -0.6123 0.0889 17506TIP3 H223418 10.865 10.846 2.425 0.4462 0.3799 -0.7236 17507TIP3 OH223419 4.173 5.783 11.331 -0.0677 0.1745 -0.0404 17507TIP3 H123420 4.219 5.700 11.344 -0.5928 -0.2778 -0.9040 17507TIP3 H223421 4.080 5.760 11.339 -0.1939 0.8182 0.4192 17508TIP3 OH223422 9.343 2.745 4.054 -0.1917 0.6127 -0.6074 17508TIP3 H123423 9.291 2.778 4.128 -1.5960 -0.3273 -1.1404 17508TIP3 H223424 9.307 2.659 4.035 0.6382 0.5201 -1.9176 17509TIP3 OH223425 2.241 1.048 5.019 -0.5227 0.1508 0.1140 17509TIP3 H123426 2.235 0.953 5.007 0.8139 -0.0503 0.7818 17509TIP3 H223427 2.265 1.059 5.112 -0.2501 1.1099 -0.0577 17510TIP3 OH223428 2.984 7.930 14.665 -0.6530 -0.2167 0.3867 17510TIP3 H123429 2.900 7.934 14.619 -0.4495 -0.8036 -0.0435 17510TIP3 H223430 3.029 8.011 14.638 -0.6737 -0.3883 -0.1848 17511TIP3 OH223431 6.438 6.327 10.023 -0.5893 -0.4352 -0.0990 17511TIP3 H123432 6.436 6.419 10.048 -1.9653 -0.9620 2.0272 17511TIP3 H223433 6.367 6.317 9.960 -0.1782 0.0286 -0.6383 17512TIP3 OH223434 8.210 5.114 0.635 0.0732 0.6007 -0.6245 17512TIP3 H123435 8.118 5.091 0.648 0.5717 -2.3925 -1.6320 17512TIP3 H223436 8.220 5.120 0.540 0.9349 0.9251 -0.5246 17513TIP3 OH223437 8.599 5.623 3.548 0.2014 0.6735 -0.0269 17513TIP3 H123438 8.505 5.618 3.566 0.3897 2.3882 1.7678 17513TIP3 H223439 8.638 5.656 3.629 2.7170 -2.2967 0.1624 17514TIP3 OH223440 10.169 2.914 3.757 0.5824 0.4121 0.1160 17514TIP3 H123441 10.137 2.852 3.692 0.3696 -1.4789 1.9217 17514TIP3 H223442 10.091 2.942 3.805 0.9070 0.5674 0.5656 17515TIP3 OH223443 3.559 2.783 2.161 -0.4079 0.7353 0.1404 17515TIP3 H123444 3.601 2.752 2.241 1.4002 0.1462 -0.9776 17515TIP3 H223445 3.518 2.866 2.186 -3.7704 -1.4394 2.7540 17516TIP3 OH223446 6.588 0.615 10.726 -0.4682 -0.6451 0.3290 17516TIP3 H123447 6.542 0.606 10.642 0.7724 -1.4274 -0.2897 17516TIP3 H223448 6.650 0.543 10.727 -0.0772 -0.3100 1.6902 17517TIP3 OH223449 9.750 7.317 0.284 -0.2284 -0.3481 -0.1611 17517TIP3 H123450 9.835 7.359 0.266 0.1405 -0.9040 0.2794 17517TIP3 H223451 9.732 7.266 0.205 -1.5803 2.0456 -1.5291 17518TIP3 OH223452 1.808 8.795 3.157 -0.0330 0.1106 -0.4057 17518TIP3 H123453 1.818 8.754 3.243 0.8702 0.4978 -0.3124 17518TIP3 H223454 1.714 8.791 3.139 -0.5638 1.8677 1.5315 17519TIP3 OH223455 4.668 6.053 13.575 0.2989 -0.1741 -0.3120 17519TIP3 H123456 4.649 5.984 13.512 2.2488 -0.1285 -1.0440 17519TIP3 H223457 4.667 6.134 13.523 1.1319 -0.0456 -0.1543 17520TIP3 OH223458 2.790 0.810 14.888 -0.1479 0.3456 0.3327 17520TIP3 H123459 2.815 0.891 14.842 0.9466 0.3088 0.8379 17520TIP3 H223460 2.750 0.756 14.820 0.3206 0.7909 -0.3150 17521TIP3 OH223461 10.170 1.600 13.467 0.2731 0.1931 -0.5156 17521TIP3 H123462 10.108 1.527 13.466 1.7253 -1.2495 2.3470 17521TIP3 H223463 10.218 1.593 13.385 -0.4873 -1.2615 -0.8610 17522TIP3 OH223464 9.260 11.111 1.246 0.2459 -0.0105 0.0798 17522TIP3 H123465 9.320 11.163 1.193 1.1429 -1.3123 -0.2542 17522TIP3 H223466 9.252 11.159 1.328 0.8756 0.7509 -0.2951 17523TIP3 OH223467 9.594 4.985 11.150 0.5524 -0.4353 0.8444 17523TIP3 H123468 9.498 4.974 11.150 0.3963 0.4576 -0.9872 17523TIP3 H223469 9.627 4.906 11.109 0.5304 -0.3554 0.6717 17524TIP3 OH223470 4.292 3.053 4.295 -0.3421 1.3801 0.6266 17524TIP3 H123471 4.326 3.008 4.372 -0.9305 2.3441 1.4797 17524TIP3 H223472 4.221 2.997 4.263 -0.4059 1.2058 1.0751 17525TIP3 OH223473 11.654 2.199 11.572 -0.3174 -0.0092 0.1700 17525TIP3 H123474 11.719 2.233 11.512 -0.1795 0.5795 0.6417 17525TIP3 H223475 11.683 2.110 11.592 0.8841 0.5619 1.1150 17526TIP3 OH223476 6.363 0.080 15.281 0.2992 0.0331 -0.4668 17526TIP3 H123477 6.338 12.112 15.294 0.7684 0.1321 1.3591 17526TIP3 H223478 6.439 0.076 15.223 1.5936 -0.9274 1.2022 17527TIP3 OH223479 4.216 11.241 9.612 -0.1108 0.3398 -0.4858 17527TIP3 H123480 4.246 11.177 9.677 -0.2165 -0.1137 -0.8825 17527TIP3 H223481 4.127 11.213 9.590 1.1790 -1.8186 -3.6522 17528TIP3 OH223482 0.084 1.731 14.139 -0.1234 -0.0148 0.1561 17528TIP3 H123483 0.114 1.647 14.174 0.5959 -1.1234 -2.8542 17528TIP3 H223484 0.059 1.782 14.217 1.5519 -2.1544 2.2331 17529TIP3 OH223485 5.318 2.799 12.879 0.1424 -0.0649 -0.1460 17529TIP3 H123486 5.316 2.773 12.787 -0.1408 1.8581 -0.7258 17529TIP3 H223487 5.399 2.850 12.888 -0.4243 0.7621 0.3642 17530TIP3 OH223488 7.031 9.819 1.191 0.6179 -0.1605 0.2645 17530TIP3 H123489 7.031 9.723 1.195 0.0006 -0.5004 -3.7369 17530TIP3 H223490 7.123 9.844 1.195 0.8424 -0.9896 0.3679 17531TIP3 OH223491 1.031 11.669 1.912 -0.1294 0.7592 -0.6686 17531TIP3 H123492 1.069 11.680 1.999 0.6032 0.6676 -0.9710 17531TIP3 H223493 1.092 11.714 1.853 -1.0421 1.5575 -1.0501 17532TIP3 OH223494 3.185 0.549 11.757 0.1933 0.1486 -0.4550 17532TIP3 H123495 3.143 0.482 11.811 -3.1604 2.2553 -0.1046 17532TIP3 H223496 3.273 0.516 11.741 0.2313 -2.1983 3.3926 17533TIP3 OH223497 2.946 5.436 0.773 0.1180 -0.0153 -0.6582 17533TIP3 H123498 2.929 5.504 0.838 0.6828 1.9349 -2.4181 17533TIP3 H223499 2.947 5.354 0.823 -3.3468 0.8741 1.1573 17534TIP3 OH223500 10.390 3.619 1.360 -0.6320 -0.1286 0.5353 17534TIP3 H123501 10.351 3.674 1.427 -1.4220 1.4572 -1.1602 17534TIP3 H223502 10.453 3.564 1.408 -0.4013 1.6554 2.3996 17535TIP3 OH223503 3.004 0.934 3.713 0.4922 0.0037 -0.2250 17535TIP3 H123504 3.051 0.959 3.634 0.3987 -0.0808 -0.3067 17535TIP3 H223505 3.073 0.919 3.778 0.6832 -1.6668 -0.7669 17536TIP3 OH223506 7.499 9.071 1.935 -0.3116 -0.3232 -0.3534 17536TIP3 H123507 7.548 9.125 1.873 -2.8304 2.3375 -0.2777 17536TIP3 H223508 7.446 9.013 1.879 0.4338 -0.8410 -0.5306 17537TIP3 OH223509 2.374 4.508 11.686 -0.2610 0.6613 0.3629 17537TIP3 H123510 2.416 4.541 11.765 -0.3001 -2.2173 1.6878 17537TIP3 H223511 2.447 4.480 11.630 -0.2773 -0.1146 0.7154 17538TIP3 OH223512 1.255 6.561 1.416 0.1576 -0.3030 0.0132 17538TIP3 H123513 1.172 6.518 1.439 -1.2137 2.2514 0.2042 17538TIP3 H223514 1.305 6.562 1.497 -0.5811 0.0933 0.4738 17539TIP3 OH223515 0.099 4.515 13.315 -0.2118 -0.2887 -0.0973 17539TIP3 H123516 0.152 4.585 13.277 0.7967 -1.5442 -1.0946 17539TIP3 H223517 0.042 4.487 13.244 -1.0426 -0.0790 0.4775 17540TIP3 OH223518 10.429 6.540 11.731 -0.2191 -0.1586 0.4862 17540TIP3 H123519 10.381 6.589 11.798 -0.8624 -0.0636 -0.0397 17540TIP3 H223520 10.391 6.569 11.648 2.3518 1.7887 -0.1771 17541TIP3 OH223521 1.763 7.174 1.367 -0.0217 -0.1337 0.1966 17541TIP3 H123522 1.755 7.225 1.448 -2.3033 -1.1619 0.7097 17541TIP3 H223523 1.720 7.091 1.387 -2.6111 0.3283 -2.6369 17542TIP3 OH223524 10.344 5.512 0.662 -0.3222 0.2544 0.2285 17542TIP3 H123525 10.373 5.598 0.631 -0.6625 0.3727 0.2421 17542TIP3 H223526 10.385 5.450 0.601 -1.1069 0.4888 -0.5545 17543TIP3 OH223527 2.485 10.572 2.025 0.0518 0.0291 -0.2263 17543TIP3 H123528 2.495 10.659 1.986 0.2346 -0.0594 -0.3779 17543TIP3 H223529 2.513 10.583 2.116 -0.8559 0.3524 0.0255 17544TIP3 OH223530 5.981 4.378 5.319 -0.0469 -0.0608 -0.5266 17544TIP3 H123531 5.969 4.372 5.414 1.6770 1.8044 -0.1154 17544TIP3 H223532 6.054 4.320 5.300 1.2351 1.4011 -0.2656 17545TIP3 OH223533 11.327 4.865 3.150 -0.2141 -0.1476 0.3627 17545TIP3 H123534 11.348 4.899 3.063 -0.6445 -0.2529 0.2149 17545TIP3 H223535 11.362 4.776 3.150 0.8117 0.2420 0.7088 17546TIP3 OH223536 3.927 11.159 9.984 -0.8022 0.3657 -0.0220 17546TIP3 H123537 3.918 11.254 9.975 0.2278 0.5239 0.4814 17546TIP3 H223538 3.920 11.143 10.079 1.3996 0.2431 0.1746 17547TIP3 OH223539 10.926 6.074 13.447 -0.0041 -0.4249 0.6827 17547TIP3 H123540 10.913 6.080 13.352 0.1413 0.7218 0.7115 17547TIP3 H223541 10.888 6.156 13.480 2.1022 0.3502 1.3591 17548TIP3 OH223542 11.718 7.634 12.174 -0.3627 -0.5155 -0.0604 17548TIP3 H123543 11.745 7.561 12.118 -0.5671 0.6348 -1.7037 17548TIP3 H223544 11.629 7.654 12.147 -1.8735 -2.1258 3.0746 17549TIP3 OH223545 3.420 3.339 10.771 0.8647 0.1972 0.2992 17549TIP3 H123546 3.360 3.264 10.772 -1.3735 1.5232 -4.2814 17549TIP3 H223547 3.507 3.301 10.782 -0.3195 -2.7642 0.3502 17550TIP3 OH223548 0.702 4.377 2.336 0.0401 0.3174 -0.4747 17550TIP3 H123549 0.756 4.303 2.363 -0.7294 -0.1643 -0.2179 17550TIP3 H223550 0.621 4.367 2.385 0.0501 1.5276 -0.1843 17551TIP3 OH223551 4.606 7.461 5.840 -0.1498 -0.3478 0.1899 17551TIP3 H123552 4.633 7.398 5.774 0.7214 0.3552 -0.1557 17551TIP3 H223553 4.635 7.546 5.806 -1.5523 0.2917 0.4929 17552TIP3 OH223554 1.127 6.372 3.005 -0.7424 -0.0566 0.1756 17552TIP3 H123555 1.059 6.438 3.003 -2.0066 -1.2988 0.3705 17552TIP3 H223556 1.104 6.311 2.934 0.7489 0.0461 -0.4266 17553TIP3 OH223557 4.821 1.368 11.032 0.5120 0.5744 0.0668 17553TIP3 H123558 4.778 1.403 11.110 -0.1629 -0.7850 0.3454 17553TIP3 H223559 4.884 1.304 11.067 0.2042 -0.0416 -0.4904 17554TIP3 OH223560 6.751 2.913 13.179 -0.8190 0.6166 0.1178 17554TIP3 H123561 6.829 2.905 13.123 -1.1315 0.3343 -0.2830 17554TIP3 H223562 6.692 2.844 13.147 -1.4609 1.1967 0.0410 17555TIP3 OH223563 6.275 10.686 10.293 0.2968 -0.0323 -0.0231 17555TIP3 H123564 6.314 10.763 10.252 -0.7019 1.4117 1.5984 17555TIP3 H223565 6.275 10.706 10.387 -1.6564 -1.1836 0.2899 17556TIP3 OH223566 2.915 1.084 5.355 0.5734 -0.1915 -0.1095 17556TIP3 H123567 3.006 1.071 5.330 0.6909 1.4951 -0.7422 17556TIP3 H223568 2.871 1.108 5.272 -0.2312 -0.0356 0.3488 17557TIP3 OH223569 0.194 5.492 2.366 -0.0925 -0.0560 -0.0721 17557TIP3 H123570 0.226 5.463 2.452 1.6595 -1.6799 -1.1986 17557TIP3 H223571 0.224 5.425 2.306 -1.4879 0.9293 -1.9641 17558TIP3 OH223572 5.261 10.496 0.906 -0.3562 -0.1743 0.0298 17558TIP3 H123573 5.234 10.490 0.998 -1.4246 0.7834 -0.1991 17558TIP3 H223574 5.357 10.504 0.910 -0.3394 -0.7741 1.0235 17559TIP3 OH223575 9.700 1.443 2.519 0.2916 -0.1229 0.0889 17559TIP3 H123576 9.754 1.415 2.593 0.3259 0.7932 0.4175 17559TIP3 H223577 9.615 1.402 2.534 -0.1170 1.1235 1.3690 17560TIP3 OH223578 1.696 6.363 13.224 -0.3631 0.4414 0.2063 17560TIP3 H123579 1.778 6.405 13.250 -0.9597 1.7106 0.1287 17560TIP3 H223580 1.709 6.270 13.242 1.3774 0.5014 -0.5749 17561TIP3 OH223581 1.616 0.706 3.553 0.5214 -0.1035 -0.1886 17561TIP3 H123582 1.631 0.714 3.459 0.2659 -0.6374 -0.2793 17561TIP3 H223583 1.592 0.614 3.566 -2.0290 0.5140 0.0019 17562TIP3 OH223584 4.381 3.585 4.178 -0.0425 0.9057 0.1327 17562TIP3 H123585 4.347 3.495 4.178 -0.0297 0.9001 0.0211 17562TIP3 H223586 4.473 3.576 4.203 0.2461 0.7713 -0.9333 17563TIP3 OH223587 5.301 4.303 3.946 0.2761 0.3983 0.5404 17563TIP3 H123588 5.277 4.252 4.024 -0.3675 -0.5340 -0.2394 17563TIP3 H223589 5.246 4.381 3.951 -0.4629 -0.1145 0.5273 17564TIP3 OH223590 10.236 5.441 4.433 0.3507 0.3410 0.2201 17564TIP3 H123591 10.268 5.387 4.505 -1.3469 0.8302 1.4011 17564TIP3 H223592 10.312 5.450 4.375 1.1607 -1.8322 0.8435 17565TIP3 OH223593 11.907 5.236 11.821 0.0865 0.0289 0.2279 17565TIP3 H123594 11.933 5.324 11.794 -1.2861 0.1259 -0.9029 17565TIP3 H223595 11.816 5.246 11.851 -0.1150 -1.0003 -0.0008 17566TIP3 OH223596 9.782 1.984 3.549 0.4643 0.2126 0.1926 17566TIP3 H123597 9.863 1.956 3.508 1.4093 1.6135 1.0292 17566TIP3 H223598 9.751 1.908 3.597 0.4124 -0.8279 -1.4125 17567TIP3 OH223599 8.326 2.290 1.508 0.3511 0.2926 -0.1260 17567TIP3 H123600 8.343 2.242 1.427 1.0196 -0.7283 0.5937 17567TIP3 H223601 8.231 2.301 1.510 0.1092 -1.4856 -0.0807 17568TIP3 OH223602 5.461 4.231 11.708 0.0992 0.9767 -0.0128 17568TIP3 H123603 5.472 4.149 11.661 0.2856 -0.4779 2.4288 17568TIP3 H223604 5.384 4.218 11.763 0.0605 2.4945 0.3517 17569TIP3 OH223605 9.176 4.315 12.952 -0.0571 -0.1312 -0.4805 17569TIP3 H123606 9.122 4.251 12.907 0.2947 0.8190 -2.3624 17569TIP3 H223607 9.151 4.308 13.044 -3.1066 0.0182 -1.2018 17570TIP3 OH223608 10.516 3.732 15.388 0.0262 -0.0764 0.5718 17570TIP3 H123609 10.476 3.762 0.009 -0.0640 -0.8399 0.8183 17570TIP3 H223610 10.443 3.728 15.326 0.0545 0.2909 0.5144 17571TIP3 OH223611 3.239 3.256 10.537 -0.1937 0.1412 0.7612 17571TIP3 H123612 3.318 3.274 10.486 -0.5171 2.6513 0.9917 17571TIP3 H223613 3.197 3.183 10.491 0.3506 1.2188 -1.6430 17572TIP3 OH223614 3.914 3.350 4.128 0.3716 0.7427 -0.4468 17572TIP3 H123615 3.867 3.269 4.107 -0.0825 0.4275 1.5882 17572TIP3 H223616 3.891 3.411 4.058 -0.7573 -0.3195 -1.0210 17573TIP3 OH223617 10.879 4.671 1.732 0.3869 0.1688 0.0791 17573TIP3 H123618 10.866 4.730 1.658 0.8025 1.7359 1.2051 17573TIP3 H223619 10.792 4.637 1.751 -0.0770 1.3498 0.1533 17574TIP3 OH223620 9.487 4.742 12.640 0.8898 -0.0705 0.6177 17574TIP3 H123621 9.477 4.742 12.545 3.0102 -0.0594 0.3492 17574TIP3 H223622 9.560 4.683 12.657 -0.0718 -0.8525 2.3507 17575TIP3 OH223623 0.251 0.767 12.657 -0.9896 -0.4556 0.4328 17575TIP3 H123624 0.308 0.721 12.718 -0.0544 -0.0845 -0.1348 17575TIP3 H223625 0.285 0.856 12.654 -2.0274 -0.0334 0.5947 17576TIP3 OH223626 1.334 10.548 3.996 -0.2958 -0.0064 0.0180 17576TIP3 H123627 1.268 10.598 4.044 -0.9048 -1.1364 0.4157 17576TIP3 H223628 1.300 10.542 3.907 -0.2825 0.1930 0.0004 17577TIP3 OH223629 2.105 5.331 3.951 -0.2307 -0.2294 0.2985 17577TIP3 H123630 2.171 5.368 4.010 -0.2634 0.0525 0.1561 17577TIP3 H223631 2.137 5.350 3.863 0.3924 -1.6348 0.1907 17578TIP3 OH223632 4.379 1.313 0.139 -0.2038 0.0465 0.1350 17578TIP3 H123633 4.462 1.323 0.187 0.7413 0.9516 -1.5821 17578TIP3 H223634 4.337 1.399 0.147 0.5225 0.5985 -1.5814 17579TIP3 OH223635 11.412 5.046 2.965 -0.6619 0.1494 0.4661 17579TIP3 H123636 11.444 5.034 2.876 -2.1492 -1.4995 0.0996 17579TIP3 H223637 11.416 5.140 2.980 1.6946 0.2706 -0.4991 17580TIP3 OH223638 10.082 0.456 11.326 -0.5168 -0.1735 0.0787 17580TIP3 H123639 10.011 0.442 11.388 0.3394 0.1362 1.1788 17580TIP3 H223640 10.108 0.548 11.339 0.4684 -0.4441 0.1547 17581TIP3 OH223641 6.567 9.835 15.270 0.4703 -0.2387 0.0086 17581TIP3 H123642 6.507 9.767 15.240 1.4592 -1.8980 1.5708 17581TIP3 H223643 6.648 9.788 15.290 0.9083 1.2373 2.0327 17582TIP3 OH223644 8.587 2.250 13.047 -0.7981 0.0813 -0.3740 17582TIP3 H123645 8.530 2.320 13.015 -0.0746 1.4850 1.2673 17582TIP3 H223646 8.567 2.244 13.140 1.5008 0.4280 0.1914 17583TIP3 OH223647 1.667 8.782 2.374 -0.4206 -0.2176 -0.1833 17583TIP3 H123648 1.592 8.723 2.371 0.0452 -0.8784 0.4166 17583TIP3 H223649 1.718 8.761 2.296 -0.7081 0.0133 -0.4300 17584TIP3 OH223650 10.392 6.422 15.306 0.4468 -0.1479 -0.0639 17584TIP3 H123651 10.403 6.327 15.313 -0.9046 -0.5486 -2.1495 17584TIP3 H223652 10.298 6.434 15.290 0.6261 1.5322 -0.0553 17585TIP3 OH223653 4.374 1.725 0.592 0.1158 -0.3514 0.2681 17585TIP3 H123654 4.441 1.790 0.569 -0.9140 0.9033 0.6674 17585TIP3 H223655 4.377 1.721 0.688 0.9986 -1.8332 0.1994 17586TIP3 OH223656 11.235 4.608 11.950 -0.5399 -0.5634 -0.0879 17586TIP3 H123657 11.192 4.665 12.014 0.5139 -0.2396 0.3485 17586TIP3 H223658 11.189 4.626 11.868 -1.3089 -0.3144 0.3780 17587TIP3 OH223659 3.417 11.083 5.196 -0.4285 -0.2246 0.1758 17587TIP3 H123660 3.389 11.161 5.149 -0.3931 1.0340 2.1412 17587TIP3 H223661 3.505 11.064 5.162 0.9011 2.4819 1.7486 17588TIP3 OH223662 6.119 3.212 0.660 -0.7202 -0.0345 0.4237 17588TIP3 H123663 6.049 3.189 0.599 -1.0902 1.1793 0.3555 17588TIP3 H223664 6.151 3.297 0.628 0.2603 -0.2031 0.9100 17589TIP3 OH223665 9.355 1.656 14.347 -0.1822 -0.1346 0.3959 17589TIP3 H123666 9.370 1.728 14.407 2.7010 2.4421 -2.9565 17589TIP3 H223667 9.269 1.673 14.308 0.0967 1.0353 0.2773 17590TIP3 OH223668 0.500 10.337 10.987 -0.2738 -0.1432 -0.0943 17590TIP3 H123669 0.487 10.272 10.918 -0.8475 -1.4768 1.2178 17590TIP3 H223670 0.413 10.347 11.027 0.0842 0.4896 0.5381 17591TIP3 OH223671 9.682 5.552 12.114 0.0155 -0.3232 0.2784 17591TIP3 H123672 9.771 5.529 12.141 0.5885 1.3453 -0.0927 17591TIP3 H223673 9.677 5.647 12.125 -0.2876 0.2806 -3.7280 17592TIP3 OH223674 3.829 11.282 0.650 0.6229 0.3461 -0.3802 17592TIP3 H123675 3.905 11.317 0.697 1.2435 0.0052 -1.1012 17592TIP3 H223676 3.799 11.354 0.595 0.0113 0.6865 0.3867 17593TIP3 OH223677 8.575 5.497 12.423 0.4064 1.0262 -0.2399 17593TIP3 H123678 8.484 5.523 12.409 -0.6654 -1.9198 0.5983 17593TIP3 H223679 8.598 5.535 12.508 -0.8331 -0.0343 0.6055 17594TIP3 OH223680 5.552 5.527 14.558 0.1877 -0.6105 -0.7050 17594TIP3 H123681 5.495 5.597 14.590 -1.4230 -1.7971 -0.7970 17594TIP3 H223682 5.615 5.512 14.629 0.4147 0.7592 -0.6029 17595TIP3 OH223683 8.299 1.067 4.669 -0.5172 -0.0136 0.8121 17595TIP3 H123684 8.327 1.154 4.642 0.6024 -0.7399 -0.4932 17595TIP3 H223685 8.358 1.045 4.742 -0.1399 -0.0517 0.5014 17596TIP3 OH223686 2.397 7.226 10.559 -0.4057 0.0143 -0.2138 17596TIP3 H123687 2.379 7.308 10.606 -3.0216 0.2887 -1.5545 17596TIP3 H223688 2.475 7.245 10.507 -0.8853 1.6324 -0.3952 17597TIP3 OH223689 3.804 9.955 3.544 0.1088 -0.1133 -0.0504 17597TIP3 H123690 3.759 9.933 3.626 0.2425 1.7094 0.5674 17597TIP3 H223691 3.743 10.014 3.499 1.4278 1.6811 0.3853 17598TIP3 OH223692 9.878 3.857 10.178 0.9304 -0.3145 -0.2238 17598TIP3 H123693 9.920 3.907 10.248 -0.9717 -1.3945 1.8118 17598TIP3 H223694 9.917 3.770 10.186 0.2837 -0.5962 -0.0982 17599TIP3 OH223695 2.905 0.534 0.242 -0.1623 0.1930 0.1254 17599TIP3 H123696 2.903 0.450 0.288 2.4742 -1.0902 -1.8157 17599TIP3 H223697 2.856 0.594 0.298 -2.1324 -2.5968 1.6022 17600TIP3 OH223698 5.076 4.243 14.014 -0.2577 -0.6591 -0.6281 17600TIP3 H123699 5.055 4.320 14.066 -1.3452 -0.3085 -1.5353 17600TIP3 H223700 5.170 4.250 13.997 0.4715 -1.5210 2.4052 17601TIP3 OH223701 10.457 7.841 10.910 0.2445 -0.5879 -0.0030 17601TIP3 H123702 10.460 7.782 10.834 0.3409 1.0184 -1.3180 17601TIP3 H223703 10.390 7.905 10.886 1.9237 1.3304 0.1879 17602TIP3 OH223704 0.975 8.646 11.016 -0.0184 0.0070 0.2605 17602TIP3 H123705 0.933 8.728 10.991 -0.5974 -0.7568 -1.4584 17602TIP3 H223706 1.047 8.636 10.952 -3.2493 -3.4047 -3.4084 17603TIP3 OH223707 6.221 0.972 14.329 0.3950 -0.3882 -0.3861 17603TIP3 H123708 6.297 0.978 14.271 -0.7508 -1.0392 -2.0255 17603TIP3 H223709 6.247 0.908 14.395 2.6471 2.1350 1.3962 17604TIP3 OH223710 10.104 4.502 12.256 0.4079 0.6336 -0.0133 17604TIP3 H123711 10.070 4.590 12.240 0.2489 0.7911 1.0834 17604TIP3 H223712 10.099 4.458 12.171 -1.8328 0.8986 -0.0799 17605TIP3 OH223713 0.055 4.501 12.003 -0.4901 0.5940 -0.2206 17605TIP3 H123714 0.013 4.424 11.965 1.1696 -1.2786 1.5449 17605TIP3 H223715 0.032 4.499 12.095 -2.3815 3.6613 -0.4867 17606TIP3 OH223716 10.724 4.954 12.998 0.0883 0.7319 -0.0221 17606TIP3 H123717 10.798 4.919 12.948 -0.0894 0.4521 -0.0932 17606TIP3 H223718 10.719 4.897 13.075 1.0985 1.8690 0.9318 17607TIP3 OH223719 9.169 2.469 12.627 -0.4133 0.3952 0.2704 17607TIP3 H123720 9.111 2.425 12.565 0.8397 0.2901 -0.8667 17607TIP3 H223721 9.237 2.405 12.646 0.6183 1.2992 -0.2578 17608TIP3 OH223722 8.896 7.565 14.128 -0.1794 -0.8183 -0.7249 17608TIP3 H123723 8.989 7.580 14.144 -0.2057 -0.2793 -1.0523 17608TIP3 H223724 8.884 7.585 14.035 -0.2416 -2.8307 -1.1909 17609TIP3 OH223725 2.365 7.291 6.369 0.0097 0.6188 -0.2338 17609TIP3 H123726 2.458 7.308 6.382 -0.1966 1.2123 0.6155 17609TIP3 H223727 2.332 7.273 6.457 -1.1068 2.7674 -0.1409 17610TIP3 OH223728 7.586 9.668 14.197 0.0153 -0.3753 0.0060 17610TIP3 H123729 7.640 9.597 14.162 0.2118 -0.1440 -0.1657 17610TIP3 H223730 7.648 9.741 14.207 0.0525 -0.5528 1.1923 17611TIP3 OH223731 8.265 2.845 3.451 -0.3497 0.3301 -0.4924 17611TIP3 H123732 8.256 2.938 3.471 0.9210 0.0941 1.3956 17611TIP3 H223733 8.293 2.805 3.533 -1.6139 -1.8678 -1.0511 17612TIP3 OH223734 2.950 9.616 9.460 0.3795 -0.0577 0.0968 17612TIP3 H123735 2.981 9.597 9.371 -0.0611 -1.6611 0.2466 17612TIP3 H223736 2.869 9.664 9.447 -0.7249 -1.9585 -0.4620 17613TIP3 OH223737 7.970 3.000 0.820 0.0782 -0.0028 -0.0752 17613TIP3 H123738 7.932 2.912 0.828 3.1053 -1.3483 1.1287 17613TIP3 H223739 7.998 3.005 0.728 -1.2049 0.2639 -0.4783 17614TIP3 OH223740 7.969 4.651 12.602 -0.2243 -0.0212 -0.9862 17614TIP3 H123741 7.969 4.703 12.521 -0.4667 0.1380 -0.8853 17614TIP3 H223742 8.045 4.594 12.593 -1.4081 -1.4811 -2.2768 17615TIP3 OH223743 5.073 3.552 14.262 -1.0797 -0.0478 0.1308 17615TIP3 H123744 5.132 3.555 14.187 -1.2969 1.4417 -0.0038 17615TIP3 H223745 4.997 3.503 14.231 -1.5346 1.2692 -0.9141 17616TIP3 OH223746 9.466 3.578 13.118 0.4743 -0.4316 0.6493 17616TIP3 H123747 9.401 3.622 13.063 -0.0456 1.2013 2.4598 17616TIP3 H223748 9.528 3.541 13.056 1.1068 3.1163 -1.0915 17617TIP3 OH223749 0.751 6.274 10.914 -0.2922 -0.4396 0.1228 17617TIP3 H123750 0.827 6.218 10.932 0.5018 0.1287 -1.3076 17617TIP3 H223751 0.675 6.221 10.938 0.5122 -1.4408 0.5105 17618TIP3 OH223752 9.582 9.408 0.898 0.6064 0.2669 -0.5033 17618TIP3 H123753 9.571 9.418 0.803 -1.2536 -0.6982 -0.4419 17618TIP3 H223754 9.555 9.493 0.934 0.8150 0.4668 -0.8122 17619TIP3 OH223755 8.071 2.872 12.010 0.0970 0.5135 0.3604 17619TIP3 H123756 8.074 2.842 12.101 0.9227 -1.2393 -0.2020 17619TIP3 H223757 8.073 2.967 12.017 0.9167 0.4156 2.1623 17620TIP3 OH223758 0.651 9.898 5.449 -0.2464 -0.3115 -0.1740 17620TIP3 H123759 0.700 9.905 5.531 -0.8638 3.4791 0.0799 17620TIP3 H223760 0.718 9.878 5.383 0.5441 -1.6306 0.9777 17621TIP3 OH223761 8.233 3.169 1.426 -0.4169 -0.0228 0.1571 17621TIP3 H123762 8.261 3.255 1.396 -2.2181 0.4634 -0.2344 17621TIP3 H223763 8.314 3.127 1.455 0.7695 1.1047 -1.3197 17622TIP3 OH223764 11.124 5.938 13.185 0.6009 0.0115 -0.1661 17622TIP3 H123765 11.143 5.894 13.102 1.2470 0.0611 -0.0448 17622TIP3 H223766 11.107 5.867 13.246 0.5583 -0.0369 -0.2337 17623TIP3 OH223767 6.004 3.578 4.121 0.1938 0.5003 0.3921 17623TIP3 H123768 6.002 3.484 4.100 0.1098 0.4193 0.7575 17623TIP3 H223769 5.912 3.604 4.121 0.2868 1.3724 -3.1311 17624TIP3 OH223770 1.084 8.941 3.061 0.4056 0.4327 0.2325 17624TIP3 H123771 1.098 8.884 2.985 2.7762 2.8172 -1.3259 17624TIP3 H223772 1.000 8.983 3.044 0.5590 0.3919 -0.7365 17625TIP3 OH223773 2.676 5.104 12.882 0.4752 -0.0137 -0.0427 17625TIP3 H123774 2.748 5.060 12.926 0.8793 1.6756 1.0536 17625TIP3 H223775 2.604 5.102 12.946 -0.2258 -0.9824 -0.8250 17626TIP3 OH223776 5.861 4.898 4.941 0.2446 0.4627 0.2471 17626TIP3 H123777 5.921 4.846 4.996 -0.9917 0.6959 1.8715 17626TIP3 H223778 5.822 4.961 5.000 0.4286 2.1775 -1.3629 17627TIP3 OH223779 4.229 4.479 1.280 -0.0702 -0.0550 -0.7198 17627TIP3 H123780 4.253 4.420 1.208 0.9785 1.2104 -1.4418 17627TIP3 H223781 4.282 4.448 1.354 -1.5861 -1.7375 -0.2463 17628TIP3 OH223782 5.324 5.330 3.624 -0.4508 1.2667 -0.6463 17628TIP3 H123783 5.236 5.317 3.661 -0.2582 1.5415 -0.0824 17628TIP3 H223784 5.375 5.256 3.657 -0.9010 0.0915 -2.4255 17629TIP3 OH223785 5.522 5.338 4.170 -0.3544 -0.2384 0.0460 17629TIP3 H123786 5.495 5.346 4.262 -0.3646 -1.5614 0.1771 17629TIP3 H223787 5.612 5.372 4.169 0.4497 -2.2094 1.0075 17630TIP3 OH223788 8.198 5.755 11.196 -0.3708 -0.0404 0.2975 17630TIP3 H123789 8.275 5.699 11.194 0.7428 1.4175 0.6436 17630TIP3 H223790 8.215 5.823 11.130 -1.3963 0.2630 0.3116 17631TIP3 OH223791 4.454 9.415 1.884 0.5702 0.5823 0.8622 17631TIP3 H123792 4.400 9.457 1.816 -0.1159 0.3888 1.2787 17631TIP3 H223793 4.399 9.416 1.962 1.2445 0.5331 1.3452 17632TIP3 OH223794 2.317 11.991 2.769 -0.2030 0.1463 -0.3197 17632TIP3 H123795 2.405 11.960 2.790 -0.1313 -0.1339 -1.0210 17632TIP3 H223796 2.263 11.913 2.767 -0.6254 0.3932 0.8243 17633TIP3 OH223797 3.282 11.020 5.436 0.0738 -0.2397 0.0862 17633TIP3 H123798 3.189 11.036 5.423 -0.3699 -0.7696 2.1784 17633TIP3 H223799 3.322 11.037 5.351 -2.1497 -1.6540 -1.3308 17634TIP3 OH223800 8.020 0.502 12.212 -0.2356 0.2749 0.3835 17634TIP3 H123801 7.944 0.520 12.156 1.6295 3.1755 -1.5077 17634TIP3 H223802 8.048 0.588 12.242 2.7881 -0.5587 0.2725 17635TIP3 OH223803 9.052 6.203 10.250 -0.3447 -0.4147 -0.1761 17635TIP3 H123804 9.091 6.123 10.215 -0.9702 -0.3336 -1.0745 17635TIP3 H223805 8.994 6.235 10.181 1.7483 2.1945 -0.9241 17636TIP3 OH223806 6.108 10.581 2.400 -0.4518 0.0745 -0.2888 17636TIP3 H123807 6.172 10.549 2.336 0.6115 -1.5340 1.4635 17636TIP3 H223808 6.043 10.511 2.405 -0.3376 0.0156 0.5918 17637TIP3 OH223809 9.215 8.516 1.857 -0.5142 0.3675 -0.3415 17637TIP3 H123810 9.231 8.523 1.951 0.3402 -2.2063 -0.2102 17637TIP3 H223811 9.253 8.596 1.820 1.5480 0.2113 1.2608 17638TIP3 OH223812 9.224 6.369 13.333 0.5477 0.0874 0.0708 17638TIP3 H123813 9.275 6.291 13.354 -0.8913 -0.2193 2.8768 17638TIP3 H223814 9.215 6.416 13.416 -2.4853 0.8474 -0.5425 17639TIP3 OH223815 2.554 2.052 0.333 -0.3796 0.4261 0.5342 17639TIP3 H123816 2.490 2.055 0.404 -1.1697 2.3302 -0.1928 17639TIP3 H223817 2.627 2.106 0.365 -0.2875 0.4334 0.3123 17640TIP3 OH223818 1.304 5.127 13.208 0.0432 -0.2742 0.2988 17640TIP3 H123819 1.252 5.136 13.288 -0.2448 -1.1238 0.2210 17640TIP3 H223820 1.264 5.188 13.146 -0.9391 -0.9649 0.2190 17641TIP3 OH223821 8.168 10.889 1.439 -0.5994 -0.6177 -0.3320 17641TIP3 H123822 8.140 10.943 1.365 0.7298 0.5960 -0.0088 17641TIP3 H223823 8.250 10.849 1.410 1.3713 1.9361 1.2790 17642TIP3 OH223824 0.067 1.439 4.451 0.1715 -0.1893 -0.0076 17642TIP3 H123825 0.076 1.355 4.405 -0.3691 -0.7977 0.9428 17642TIP3 H223826 0.023 1.416 4.533 -0.9304 1.1693 -0.1701 17643TIP3 OH223827 6.768 3.439 2.014 0.7054 0.2900 -0.3684 17643TIP3 H123828 6.851 3.450 2.059 0.3515 1.3533 0.0610 17643TIP3 H223829 6.740 3.528 1.993 -0.8444 0.0391 0.4702 17644TIP3 OH223830 5.579 7.834 15.232 0.1072 0.0775 0.6310 17644TIP3 H123831 5.650 7.891 15.262 1.1393 -0.4282 -0.7035 17644TIP3 H223832 5.518 7.894 15.188 0.5691 0.3307 0.3161 17645TIP3 OH223833 3.815 0.646 3.239 0.2123 -0.4093 0.2276 17645TIP3 H123834 3.727 0.674 3.264 -0.6915 -0.5814 -2.4698 17645TIP3 H223835 3.801 0.570 3.183 2.0881 -0.3096 -0.4417 17646TIP3 OH223836 5.472 1.555 11.115 0.0106 0.4270 -0.3916 17646TIP3 H123837 5.444 1.563 11.024 0.7187 2.0674 -0.5158 17646TIP3 H223838 5.392 1.535 11.164 -0.4871 0.1903 -1.2857 17647TIP3 OH223839 4.713 0.467 12.255 -0.4671 0.2998 -0.3112 17647TIP3 H123840 4.656 0.543 12.267 -1.5037 -0.7044 1.5908 17647TIP3 H223841 4.675 0.421 12.180 -0.5352 1.0223 -0.7317 17648TIP3 OH223842 2.466 7.468 12.927 -0.0478 -0.0621 0.4355 17648TIP3 H123843 2.493 7.384 12.963 -1.5305 -0.0619 1.6593 17648TIP3 H223844 2.503 7.469 12.838 -0.4041 -2.2137 0.2038 17649TIP3 OH223845 0.012 12.117 14.206 0.2441 -0.4200 -0.2607 17649TIP3 H123846 12.084 0.044 14.144 0.4247 1.4700 1.0435 17649TIP3 H223847 0.002 12.026 14.178 -0.3171 0.2931 -2.5310 17650TIP3 OH223848 4.954 4.952 11.714 -0.1269 0.6235 -0.1440 17650TIP3 H123849 4.944 4.862 11.683 -1.1073 0.2116 1.2508 17650TIP3 H223850 5.031 4.985 11.667 2.0858 -1.9076 1.4042 17651TIP3 OH223851 6.928 2.834 15.219 0.1340 -0.1945 0.1656 17651TIP3 H123852 6.984 2.761 15.246 -0.4027 -0.3304 0.9799 17651TIP3 H223853 6.907 2.817 15.128 -1.8992 -2.3847 0.9352 17652TIP3 OH223854 2.829 1.256 13.904 -0.0691 0.4405 0.1552 17652TIP3 H123855 2.742 1.269 13.941 -0.7643 0.3731 -1.3726 17652TIP3 H223856 2.875 1.338 13.921 -0.4898 0.5536 0.7872 17653TIP3 OH223857 1.670 3.416 4.998 -0.1212 -0.7064 -0.1328 17653TIP3 H123858 1.676 3.375 4.912 -0.4353 0.3231 -0.6610 17653TIP3 H223859 1.577 3.432 5.011 -0.0499 -0.6042 0.2760 17654TIP3 OH223860 9.952 3.797 13.845 0.1183 0.0369 -0.3005 17654TIP3 H123861 9.958 3.873 13.903 0.5485 -0.2354 0.0191 17654TIP3 H223862 10.023 3.740 13.874 0.7815 0.2088 -1.5335 17655TIP3 OH223863 5.595 1.819 10.922 -0.0901 -0.0217 -0.1841 17655TIP3 H123864 5.586 1.733 10.880 0.1656 0.2054 -0.7167 17655TIP3 H223865 5.510 1.835 10.963 0.3262 -1.1862 1.2062 17656TIP3 OH223866 11.817 9.651 1.367 0.6573 -0.6217 -0.0626 17656TIP3 H123867 11.807 9.693 1.282 -0.5720 -0.8849 -0.0706 17656TIP3 H223868 11.840 9.722 1.427 0.7212 -0.2971 -0.4718 17657TIP3 OH223869 3.631 9.950 2.460 0.2347 0.3692 -0.0555 17657TIP3 H123870 3.565 9.982 2.400 0.6205 -1.0345 -1.2693 17657TIP3 H223871 3.655 9.863 2.427 1.6339 0.2364 1.1748 17658TIP3 OH223872 9.177 4.527 12.669 0.3424 -0.0340 0.1900 17658TIP3 H123873 9.135 4.609 12.697 -0.8121 -0.0747 -1.2934 17658TIP3 H223874 9.140 4.461 12.729 -0.9504 0.1050 -0.4105 17659TIP3 OH223875 1.029 9.347 0.001 0.0120 -0.2187 0.3816 17659TIP3 H123876 1.024 9.298 0.083 1.9813 -0.5439 0.3618 17659TIP3 H223877 1.116 9.387 0.002 0.2442 -0.5394 -1.7108 17660TIP3 OH223878 3.781 6.124 0.171 0.1155 -0.1591 -0.0888 17660TIP3 H123879 3.718 6.072 0.222 0.2264 -0.3150 -0.1105 17660TIP3 H223880 3.759 6.104 0.080 0.3593 -0.4070 -0.0928 17661TIP3 OH223881 10.457 10.319 12.164 -0.4187 0.2873 -0.1066 17661TIP3 H123882 10.444 10.289 12.074 -0.3633 -1.1410 0.3329 17661TIP3 H223883 10.493 10.242 12.209 -0.4128 0.9981 1.1233 17662TIP3 OH223884 1.248 0.840 9.797 -0.2240 -0.0304 -0.6891 17662TIP3 H123885 1.319 0.905 9.798 -0.9634 0.8070 0.6465 17662TIP3 H223886 1.287 0.763 9.756 1.0830 0.8189 -1.1099 17663TIP3 OH223887 5.246 0.541 12.153 0.1243 0.2199 -0.0065 17663TIP3 H123888 5.339 0.559 12.142 0.2921 -1.4457 -1.8957 17663TIP3 H223889 5.202 0.608 12.102 0.3420 0.3371 -0.0425 17664TIP3 OH223890 8.474 11.798 14.993 0.0642 -0.4074 0.2986 17664TIP3 H123891 8.513 11.812 14.907 1.1975 -1.4760 0.6127 17664TIP3 H223892 8.540 11.829 15.055 -0.5629 -0.0526 0.8027 17665TIP3 OH223893 1.141 9.553 0.919 -0.2431 0.2232 -0.3020 17665TIP3 H123894 1.062 9.504 0.941 -0.6306 1.2028 0.5555 17665TIP3 H223895 1.178 9.578 1.004 1.6368 -1.1873 -0.6409 17666TIP3 OH223896 5.842 6.515 14.846 0.3114 0.2917 -0.1441 17666TIP3 H123897 5.900 6.440 14.831 0.0499 -0.0661 0.5903 17666TIP3 H223898 5.754 6.478 14.845 0.2061 0.5073 0.7202 17667TIP3 OH223899 2.953 7.931 5.423 0.5020 0.3719 -0.0104 17667TIP3 H123900 2.966 7.857 5.364 -0.0929 -0.2112 0.5691 17667TIP3 H223901 2.914 7.892 5.501 -0.9977 1.4775 -0.1709 17668TIP3 OH223902 11.288 12.061 13.358 -0.3928 -0.1780 -0.2998 17668TIP3 H123903 11.210 12.065 13.413 -0.2949 1.4602 -0.2510 17668TIP3 H223904 11.344 0.008 13.390 0.2736 -0.1033 -1.5891 17669TIP3 OH223905 0.177 1.274 15.056 0.2759 -0.1642 0.4248 17669TIP3 H123906 0.240 1.252 15.125 0.7987 0.1061 0.0340 17669TIP3 H223907 0.141 1.359 15.083 -1.0440 -0.9908 1.4333 17670TIP3 OH223908 10.160 2.346 11.112 0.0625 0.0135 -0.5807 17670TIP3 H123909 10.132 2.381 11.196 -0.2599 -0.7590 -0.3655 17670TIP3 H223910 10.218 2.414 11.076 -1.2351 1.1782 -0.5681 17671TIP3 OH223911 4.188 6.125 14.765 0.5744 0.7917 -0.4404 17671TIP3 H123912 4.178 6.176 14.846 1.1719 -1.0470 0.8817 17671TIP3 H223913 4.114 6.064 14.766 1.5610 -0.4434 -0.2991 17672TIP3 OH223914 3.353 0.268 3.622 0.1465 0.4643 -0.3326 17672TIP3 H123915 3.414 0.338 3.598 -2.4571 2.8646 -0.5834 17672TIP3 H223916 3.276 0.284 3.567 -0.0582 -3.6615 -1.5736 17673TIP3 OH223917 1.901 4.932 4.922 -0.3735 0.2528 0.0637 17673TIP3 H123918 1.857 5.000 4.871 0.2651 -0.3667 -1.3874 17673TIP3 H223919 1.865 4.850 4.889 1.5443 -0.2557 -0.9357 17674TIP3 OH223920 8.426 5.866 4.057 0.2122 -0.4998 0.5475 17674TIP3 H123921 8.440 5.942 4.000 -0.1266 0.4769 1.7227 17674TIP3 H223922 8.337 5.838 4.039 0.1883 -0.3383 0.4098 17675TIP3 OH223923 11.538 5.448 0.950 -0.0138 -0.0694 0.2233 17675TIP3 H123924 11.528 5.358 0.917 -1.3712 1.0442 -2.7504 17675TIP3 H223925 11.530 5.503 0.872 0.7204 2.6709 1.9570 17676TIP3 OH223926 11.701 4.161 4.001 -0.3488 0.0998 0.3222 17676TIP3 H123927 11.667 4.099 3.936 -1.3823 1.4384 -0.4698 17676TIP3 H223928 11.669 4.127 4.085 0.0849 -1.0585 0.0433 17677TIP3 OH223929 5.546 1.321 1.321 -0.7774 0.0565 -0.6465 17677TIP3 H123930 5.548 1.378 1.245 0.3575 0.7384 -0.1400 17677TIP3 H223931 5.544 1.232 1.285 0.7744 0.3340 -1.5091 17678TIP3 OH223932 3.030 4.030 12.381 -0.0364 -0.1461 -0.3944 17678TIP3 H123933 2.983 4.031 12.298 2.3966 -1.5118 -1.9072 17678TIP3 H223934 3.103 3.970 12.367 1.5362 0.9686 2.1672 17679TIP3 OH223935 2.301 11.927 13.997 -0.1810 0.0038 -0.4968 17679TIP3 H123936 2.263 11.840 13.981 0.0785 -0.0851 -0.6339 17679TIP3 H223937 2.391 11.909 14.025 0.0275 0.2487 -1.0016 17680TIP3 OH223938 11.170 10.033 10.637 0.3891 0.0983 0.6185 17680TIP3 H123939 11.194 10.020 10.545 -0.5575 2.0399 0.0540 17680TIP3 H223940 11.204 9.955 10.681 2.9208 0.2077 -0.9695 17681TIP3 OH223941 9.138 3.787 15.266 0.2173 -0.1177 0.1741 17681TIP3 H123942 9.161 3.878 15.286 -0.3663 0.5014 -1.8199 17681TIP3 H223943 9.158 3.776 15.174 -1.0497 -1.6058 0.0277 17682TIP3 OH223944 6.845 7.857 11.143 -0.0163 -0.2232 -0.5574 17682TIP3 H123945 6.821 7.904 11.223 2.2525 2.1694 -1.1212 17682TIP3 H223946 6.765 7.814 11.115 -1.3546 0.3939 1.9807 17683TIP3 OH223947 8.445 3.464 12.731 -0.5566 -0.0651 0.0127 17683TIP3 H123948 8.508 3.495 12.795 -0.6728 -1.2231 0.7110 17683TIP3 H223949 8.362 3.460 12.778 -0.7811 -0.2798 -0.3923 17684TIP3 OH223950 5.631 9.080 12.512 0.3856 -0.1691 -0.9061 17684TIP3 H123951 5.587 9.162 12.488 1.0769 0.0395 -1.4961 17684TIP3 H223952 5.560 9.017 12.522 -0.3237 0.8536 1.1513 17685TIP3 OH223953 9.615 6.922 11.614 0.5726 -0.1250 -0.2286 17685TIP3 H123954 9.659 6.853 11.565 -0.3130 0.5883 -2.1012 17685TIP3 H223955 9.524 6.891 11.622 -0.2379 1.4384 -2.4722 17686TIP3 OH223956 2.085 8.507 10.100 0.5397 0.3695 0.1050 17686TIP3 H123957 2.085 8.524 10.006 0.1997 0.8584 0.1889 17686TIP3 H223958 2.010 8.449 10.115 0.0114 1.0523 0.1951 17687TIP3 OH223959 8.872 8.572 12.818 -0.2949 0.3597 0.0642 17687TIP3 H123960 8.890 8.525 12.899 0.7228 -0.5720 -0.6731 17687TIP3 H223961 8.880 8.665 12.842 1.9679 0.0862 0.6279 17688TIP3 OH223962 8.333 2.724 2.820 0.1722 0.1663 0.1651 17688TIP3 H123963 8.399 2.786 2.853 2.3584 -1.4530 -0.8690 17688TIP3 H223964 8.292 2.769 2.747 1.8645 0.3978 -0.6989 17689TIP3 OH223965 1.101 11.747 13.857 0.3881 -0.1533 0.3073 17689TIP3 H123966 1.131 11.703 13.937 -1.0600 -0.5366 0.6825 17689TIP3 H223967 1.006 11.757 13.870 0.2352 0.3878 -1.0772 17690TIP3 OH223968 10.561 4.413 0.277 0.6502 0.2968 0.1415 17690TIP3 H123969 10.547 4.442 0.367 0.2180 -0.1702 0.2290 17690TIP3 H223970 10.571 4.318 0.283 2.4352 0.4487 -0.0979 17691TIP3 OH223971 0.613 8.607 3.390 -0.1354 0.2225 -0.0025 17691TIP3 H123972 0.600 8.666 3.315 -0.2344 0.8069 0.4697 17691TIP3 H223973 0.610 8.519 3.351 -1.2842 0.4667 -0.5371 17692TIP3 OH223974 1.222 5.671 4.714 0.3442 -0.3843 0.2000 17692TIP3 H123975 1.241 5.765 4.706 0.3031 -0.4273 -0.3910 17692TIP3 H223976 1.301 5.634 4.753 -0.2480 0.1448 2.0092 17693TIP3 OH223977 0.347 7.012 3.051 0.5999 -0.0350 0.5647 17693TIP3 H123978 0.351 6.918 3.035 0.8956 0.0954 -0.1496 17693TIP3 H223979 0.438 7.041 3.047 0.3498 0.6341 -1.4944 17694TIP3 OH223980 10.959 6.381 12.902 -0.0245 -0.4305 -0.5072 17694TIP3 H123981 11.040 6.397 12.951 -0.2129 -1.1810 0.0729 17694TIP3 H223982 10.935 6.466 12.866 0.9807 -0.1834 -0.6107 17695TIP3 OH223983 3.845 2.828 4.711 0.2705 -0.1243 -0.3762 17695TIP3 H123984 3.777 2.845 4.645 -0.9310 -1.1633 0.5588 17695TIP3 H223985 3.892 2.752 4.677 0.4190 0.0606 -0.5936 17696TIP3 OH223986 2.136 7.740 11.733 -0.0063 0.7677 0.3706 17696TIP3 H123987 2.045 7.708 11.730 -0.3456 1.4543 2.3425 17696TIP3 H223988 2.131 7.828 11.696 0.1696 0.2148 -1.0263 17697TIP3 OH223989 8.294 1.114 2.600 -0.8731 0.0717 0.0693 17697TIP3 H123990 8.355 1.041 2.612 0.3355 1.3406 2.3881 17697TIP3 H223991 8.297 1.133 2.506 1.6435 -0.5238 -0.0430 17698TIP3 OH223992 11.195 4.586 0.786 -0.1669 0.2707 -0.1617 17698TIP3 H123993 11.169 4.519 0.721 2.3231 -0.4380 -0.5214 17698TIP3 H223994 11.251 4.646 0.737 -1.3206 1.9372 0.4867 17699TIP3 OH223995 4.936 2.648 10.616 -0.6059 -0.5892 0.3106 17699TIP3 H123996 4.936 2.558 10.586 0.3953 -0.8224 0.9346 17699TIP3 H223997 4.971 2.644 10.705 0.3819 0.4941 0.0110 17700TIP3 OH223998 3.994 4.252 5.212 -0.3263 0.0818 0.1705 17700TIP3 H123999 4.000 4.233 5.306 2.7335 -0.7625 -0.0812 17700TIP3 H224000 4.036 4.338 5.203 -1.7134 0.7308 -0.3123 17701TIP3 OH224001 5.692 10.597 12.938 0.1758 0.1546 0.4772 17701TIP3 H124002 5.673 10.504 12.932 0.2996 0.1361 0.3530 17701TIP3 H224003 5.780 10.606 12.902 -0.4520 0.5417 -1.0090 17702TIP3 OH224004 6.253 6.009 10.801 0.4043 0.3860 -0.3784 17702TIP3 H124005 6.223 5.920 10.783 -1.1175 0.8596 -0.3669 17702TIP3 H224006 6.175 6.055 10.832 1.0400 1.8552 -0.8462 17703TIP3 OH224007 1.102 6.024 6.731 -0.3398 0.0460 -0.2544 17703TIP3 H124008 1.144 5.958 6.786 -0.2554 -0.8996 -1.4016 17703TIP3 H224009 1.054 6.080 6.792 0.8743 -0.1020 0.9030 17704TIP3 OH224010 9.948 4.618 5.129 -0.1619 0.4102 0.0806 17704TIP3 H124011 10.011 4.593 5.196 0.5496 -1.4291 -1.2045 17704TIP3 H224012 9.891 4.541 5.119 -1.5139 1.3890 -0.0234 17705TIP3 OH224013 7.827 5.652 13.644 -0.2285 0.2329 -0.0428 17705TIP3 H124014 7.743 5.608 13.634 -0.4623 0.2960 1.4035 17705TIP3 H224015 7.892 5.587 13.616 -0.7022 -0.0953 -0.3990 17706TIP3 OH224016 0.239 0.564 10.309 -0.3222 0.2097 -0.0037 17706TIP3 H124017 0.282 0.648 10.296 -0.4511 -0.0066 -2.1676 17706TIP3 H224018 0.284 0.505 10.249 -0.7492 -1.1075 0.9112 17707TIP3 OH224019 2.641 8.381 10.339 -0.4257 0.4245 -0.0590 17707TIP3 H124020 2.661 8.363 10.247 -0.4133 -0.7044 0.1605 17707TIP3 H224021 2.547 8.364 10.347 0.0290 -2.0382 0.7019 17708TIP3 OH224022 0.654 0.451 10.501 0.4157 -0.0796 0.9796 17708TIP3 H124023 0.748 0.447 10.489 0.4542 -2.3693 1.5427 17708TIP3 H224024 0.618 0.423 10.417 0.1251 2.4519 0.1810 17709TIP3 OH224025 8.049 1.795 5.017 -0.4827 -0.0988 -0.2087 17709TIP3 H124026 8.022 1.709 4.984 -0.6483 0.9280 -3.0712 17709TIP3 H224027 8.144 1.787 5.028 -0.3540 -0.4406 -1.3484 17710TIP3 OH224028 10.315 5.571 14.658 0.4759 0.1088 -0.3220 17710TIP3 H124029 10.346 5.482 14.674 0.1629 0.0094 -0.2772 17710TIP3 H224030 10.226 5.560 14.626 0.8585 0.3305 -1.5087 17711TIP3 OH224031 11.224 11.951 11.063 0.1126 0.0790 -0.7551 17711TIP3 H124032 11.164 11.893 11.016 1.1695 -1.6293 -0.0829 17711TIP3 H224033 11.176 11.977 11.141 0.1170 -1.0930 -0.3370 17712TIP3 OH224034 9.042 2.295 12.450 0.3343 0.7578 -0.2621 17712TIP3 H124035 9.013 2.249 12.371 -0.4192 0.2241 0.3061 17712TIP3 H224036 9.053 2.226 12.516 1.9572 1.0715 -0.1617 17713TIP3 OH224037 3.672 4.246 4.863 -0.1201 0.8018 -0.5632 17713TIP3 H124038 3.764 4.226 4.881 0.2080 1.6183 -1.2356 17713TIP3 H224039 3.674 4.334 4.825 -1.2441 1.0803 -0.0149 17714TIP3 OH224040 7.514 11.970 12.181 0.2933 -0.0138 0.4930 17714TIP3 H124041 7.545 11.901 12.239 -0.2301 -1.4431 -0.8464 17714TIP3 H224042 7.591 11.995 12.130 0.6737 1.0050 1.5290 17715TIP3 OH224043 8.744 1.011 14.430 -0.1171 0.4689 -0.2764 17715TIP3 H124044 8.804 0.986 14.501 -0.9402 -1.0794 -0.0809 17715TIP3 H224045 8.800 1.011 14.351 -0.0837 -2.5973 -0.3756 17716TIP3 OH224046 6.976 11.987 13.666 -0.3122 -0.0662 0.0339 17716TIP3 H124047 6.901 12.016 13.614 -0.2307 -0.1784 -0.1445 17716TIP3 H224048 6.973 12.043 13.744 1.7142 2.7036 -1.6887 17717TIP3 OH224049 3.219 8.192 2.532 -0.0403 0.3991 -0.7043 17717TIP3 H124050 3.227 8.285 2.514 0.6231 0.5880 0.5234 17717TIP3 H224051 3.207 8.185 2.626 -1.1306 -0.7093 -0.8874 17718TIP3 OH224052 1.932 5.236 13.178 -0.0093 0.5151 0.1017 17718TIP3 H124053 1.911 5.308 13.117 0.9076 -0.9903 -2.1299 17718TIP3 H224054 1.853 5.183 13.180 0.9716 -1.3065 -2.6899 17719TIP3 OH224055 6.980 11.965 9.359 0.2274 0.2579 0.1204 17719TIP3 H124056 6.895 11.944 9.320 -0.0005 1.2239 0.0881 17719TIP3 H224057 7.008 11.883 9.400 -0.4864 -0.2030 -0.2934 17720TIP3 OH224058 9.696 4.411 12.112 0.2297 -0.3760 -0.1974 17720TIP3 H124059 9.658 4.487 12.069 -0.7650 -0.6081 0.2392 17720TIP3 H224060 9.693 4.432 12.206 2.6140 0.2425 -0.1989 17721TIP3 OH224061 8.672 9.854 12.547 -0.0529 0.3153 -0.2239 17721TIP3 H124062 8.642 9.922 12.607 1.3865 -0.1988 1.1289 17721TIP3 H224063 8.606 9.785 12.556 -1.1677 1.2072 -1.1218 17722TIP3 OH224064 4.922 0.723 13.302 -0.5871 0.0126 -0.0855 17722TIP3 H124065 4.903 0.786 13.233 2.1157 0.1227 -0.8524 17722TIP3 H224066 4.941 0.776 13.380 0.0306 0.0803 -0.2782 17723TIP3 OH224067 12.077 8.555 12.840 0.7086 0.8605 0.2585 17723TIP3 H124068 12.120 8.633 12.805 1.6987 0.3178 0.2151 17723TIP3 H224069 0.004 8.533 12.919 -0.0268 0.6988 0.6906 17724TIP3 OH224070 8.525 10.931 4.665 -0.4576 -0.1667 0.4387 17724TIP3 H124071 8.611 10.914 4.705 -0.6397 0.5698 1.1772 17724TIP3 H224072 8.544 10.947 4.573 -0.0884 -2.4833 0.0563 17725TIP3 OH224073 1.220 2.701 5.536 -1.2645 0.2357 -0.5765 17725TIP3 H124074 1.270 2.622 5.515 -1.5494 -0.0214 -0.3016 17725TIP3 H224075 1.287 2.766 5.558 -1.0535 -0.6795 1.8541 17726TIP3 OH224076 10.098 3.120 12.515 0.1570 0.1889 0.3550 17726TIP3 H124077 10.171 3.075 12.471 0.1074 -0.0293 0.4960 17726TIP3 H224078 10.098 3.208 12.477 1.0654 0.4791 1.0067 17727TIP3 OH224079 5.269 9.956 13.904 0.5360 0.0394 -0.6808 17727TIP3 H124080 5.251 9.969 13.811 -0.2180 -0.8920 -0.6920 17727TIP3 H224081 5.214 9.881 13.928 2.0703 -0.8976 0.0920 17728TIP3 OH224082 10.313 1.284 1.166 -0.2894 -0.1499 0.1236 17728TIP3 H124083 10.382 1.219 1.158 -0.8204 -0.5788 -1.1127 17728TIP3 H224084 10.353 1.355 1.217 0.6255 -0.9624 0.5719 17729TIP3 OH224085 8.846 1.842 15.294 -0.2741 0.2023 -0.2496 17729TIP3 H124086 8.779 1.778 15.270 -2.1836 1.5026 1.2906 17729TIP3 H224087 8.869 1.820 15.385 -0.3828 1.1836 0.0313 17730TIP3 OH224088 1.687 0.508 0.493 0.3091 -0.5575 0.3094 17730TIP3 H124089 1.652 0.483 0.408 0.8989 -1.2835 0.2712 17730TIP3 H224090 1.708 0.601 0.484 2.2145 -1.0540 -1.0013 17731TIP3 OH224091 2.266 11.718 11.502 -0.7773 -0.3577 -0.3821 17731TIP3 H124092 2.199 11.668 11.455 -1.1874 -0.6823 0.5171 17731TIP3 H224093 2.231 11.727 11.590 0.4393 -0.6681 0.1556 17732TIP3 OH224094 8.323 8.224 10.863 -0.4281 -0.2247 0.1119 17732TIP3 H124095 8.353 8.143 10.904 0.5849 -0.3958 -0.9007 17732TIP3 H224096 8.320 8.288 10.934 2.1922 -0.2657 0.3595 17733TIP3 OH224097 11.636 8.197 0.765 -0.1491 0.6225 0.2561 17733TIP3 H124098 11.558 8.206 0.820 0.2618 -0.4072 1.0621 17733TIP3 H224099 11.608 8.226 0.679 -2.1465 -1.8340 -0.0511 17734TIP3 OH224100 0.214 11.872 12.290 -0.4358 -0.7558 -0.4669 17734TIP3 H124101 0.251 11.810 12.353 2.7807 0.0030 -1.4147 17734TIP3 H224102 0.133 11.831 12.261 0.5978 -3.6327 0.3313 17735TIP3 OH224103 8.329 11.530 5.545 0.0123 -0.1494 0.1800 17735TIP3 H124104 8.277 11.552 5.468 0.9501 2.7299 0.2621 17735TIP3 H224105 8.266 11.527 5.617 -0.6112 -1.1495 -0.3740 17736TIP3 OH224106 4.926 5.323 12.476 0.0079 0.4644 -0.2467 17736TIP3 H124107 4.863 5.297 12.543 0.5187 1.6288 0.7314 17736TIP3 H224108 5.003 5.351 12.525 0.4132 1.3051 -1.3212 17737TIP3 OH224109 4.496 1.723 13.676 0.3060 0.1484 0.2675 17737TIP3 H124110 4.470 1.635 13.705 -0.4636 -0.0269 -0.8728 17737TIP3 H224111 4.505 1.715 13.581 0.9689 1.1302 0.2315 17738TIP3 OH224112 11.539 10.008 13.887 0.4778 -0.6173 -0.1041 17738TIP3 H124113 11.534 10.047 13.799 -0.2966 0.0696 0.2252 17738TIP3 H224114 11.450 10.016 13.921 0.4642 -2.0510 0.2619 17739TIP3 OH224115 0.945 9.646 10.896 0.2934 0.8256 -0.5759 17739TIP3 H124116 1.033 9.618 10.922 0.4475 0.3592 -1.5293 17739TIP3 H224117 0.895 9.649 10.978 1.5082 2.3205 0.1569 17740TIP3 OH224118 10.171 6.264 14.916 -0.4974 -0.3865 -0.4565 17740TIP3 H124119 10.108 6.246 14.846 -0.2102 -1.8952 -0.3660 17740TIP3 H224120 10.225 6.335 14.882 -2.7406 1.5748 -0.1946 17741TIP3 OH224121 2.477 6.470 12.436 -0.2736 -0.4267 0.1772 17741TIP3 H124122 2.491 6.376 12.448 -1.3204 -0.6638 -0.3590 17741TIP3 H224123 2.480 6.483 12.341 -2.7460 -0.4008 0.0241 17742TIP3 OH224124 4.078 1.725 13.835 -0.1474 -0.5839 0.3816 17742TIP3 H124125 4.093 1.681 13.752 -0.0738 1.8641 -0.9871 17742TIP3 H224126 4.109 1.814 13.821 -1.2913 0.2459 2.6553 17743TIP3 OH224127 1.691 9.580 1.693 0.2943 0.3639 -0.5481 17743TIP3 H124128 1.708 9.554 1.602 2.4925 -0.6021 0.0634 17743TIP3 H224129 1.723 9.506 1.745 -0.6227 1.0345 1.0330 17744TIP3 OH224130 9.206 8.843 4.258 -0.0810 1.3424 0.3513 17744TIP3 H124131 9.256 8.770 4.222 -1.7652 0.2788 0.0453 17744TIP3 H224132 9.177 8.893 4.181 -0.3498 1.3671 0.4687 17745TIP3 OH224133 9.998 2.866 3.123 -0.3824 -0.4767 0.6602 17745TIP3 H124134 10.033 2.933 3.181 1.8508 -0.2919 -0.7704 17745TIP3 H224135 9.903 2.876 3.130 -0.1490 1.4257 2.0758 17746TIP3 OH224136 7.277 2.729 14.215 -0.5550 -0.1619 0.3842 17746TIP3 H124137 7.312 2.807 14.258 -0.5636 0.4683 -0.7089 17746TIP3 H224138 7.346 2.702 14.154 -0.8442 -0.5925 0.2367 17747TIP3 OH224139 1.852 2.080 14.048 -0.6947 0.2604 0.3003 17747TIP3 H124140 1.883 2.167 14.024 -1.8118 0.4301 -0.6327 17747TIP3 H224141 1.835 2.085 14.142 -0.0463 0.8214 0.3890 17748TIP3 OH224142 3.527 3.618 13.977 0.5473 -0.6446 -0.7300 17748TIP3 H124143 3.511 3.713 13.973 -1.9076 -0.9835 -0.5845 17748TIP3 H224144 3.603 3.604 13.921 -0.2386 1.2047 -2.3860 17749TIP3 OH224145 3.038 1.518 0.707 -0.1327 -0.2181 0.2374 17749TIP3 H124146 3.081 1.496 0.789 2.2554 2.2552 -0.2075 17749TIP3 H224147 3.074 1.456 0.644 2.9386 1.6928 -0.0947 17750TIP3 OH224148 6.817 12.099 1.450 0.3760 -0.1082 0.8670 17750TIP3 H124149 6.777 12.019 1.418 1.8995 -0.8867 0.8265 17750TIP3 H224150 6.756 0.008 1.516 -1.7765 0.3997 -1.2559 17751TIP3 OH224151 4.050 6.504 0.047 -0.0024 0.0068 -0.3881 17751TIP3 H124152 4.090 6.428 0.091 -2.5664 -0.5644 1.2147 17751TIP3 H224153 4.048 6.572 0.115 -1.2299 0.1697 -0.5687 17752TIP3 OH224154 4.812 2.735 14.078 -0.2996 0.4386 0.0432 17752TIP3 H124155 4.823 2.716 14.171 1.2765 0.1900 -0.1686 17752TIP3 H224156 4.816 2.830 14.073 -0.9558 0.4848 0.2814 17753TIP3 OH224157 4.652 4.853 1.967 0.1536 0.7493 -0.1533 17753TIP3 H124158 4.738 4.870 1.928 -0.2627 -0.1353 -1.5317 17753TIP3 H224159 4.669 4.788 2.035 0.2903 -1.4440 -2.1512 17754TIP3 OH224160 6.947 4.959 3.905 0.7111 -0.9491 0.4202 17754TIP3 H124161 6.983 4.914 3.829 -1.5306 0.5649 -1.6826 17754TIP3 H224162 6.905 4.890 3.957 2.5987 -2.0503 0.5502 17755TIP3 OH224163 9.977 4.407 10.347 -0.1859 0.1453 -0.0341 17755TIP3 H124164 9.995 4.335 10.287 0.2756 -1.2056 1.6354 17755TIP3 H224165 9.961 4.482 10.290 -1.6863 -1.4549 -1.8802 17756TIP3 OH224166 7.503 4.479 2.954 0.4514 -0.6439 -0.1103 17756TIP3 H124167 7.419 4.514 2.922 0.6314 -0.4676 -0.3960 17756TIP3 H224168 7.501 4.496 3.049 1.1949 1.6046 -0.4301 17757TIP3 OH224169 0.579 10.893 4.120 -0.2760 -0.2277 0.0711 17757TIP3 H124170 0.653 10.919 4.066 0.8947 -2.6861 0.3717 17757TIP3 H224171 0.519 10.850 4.059 -2.4612 3.2204 -0.5305 17758TIP3 OH224172 2.283 11.725 5.999 0.0896 -0.1206 0.4142 17758TIP3 H124173 2.333 11.649 5.968 -1.7620 -0.8692 -0.9050 17758TIP3 H224174 2.202 11.723 5.948 0.8942 4.1071 -1.3658 17759TIP3 OH224175 8.097 10.274 2.072 0.7853 -0.1400 0.0013 17759TIP3 H124176 8.129 10.236 2.154 1.8635 2.4433 0.8804 17759TIP3 H224177 8.115 10.207 2.006 1.1954 -1.7288 1.6459 17760TIP3 OH224178 9.279 11.999 2.550 -0.4145 -0.1294 1.0943 17760TIP3 H124179 9.333 12.041 2.617 -1.3462 -0.2929 1.9624 17760TIP3 H224180 9.224 12.070 2.516 0.7961 0.1903 -0.2842 17761TIP3 OH224181 0.188 2.378 11.470 0.5718 0.4555 -0.6667 17761TIP3 H124182 0.095 2.366 11.489 0.8614 -1.8249 -0.4195 17761TIP3 H224183 0.209 2.465 11.505 -1.4073 0.9432 -0.5878 17762TIP3 OH224184 7.382 9.306 0.032 0.6459 -0.0599 -0.4218 17762TIP3 H124185 7.374 9.211 0.023 -0.0914 -0.1886 1.2842 17762TIP3 H224186 7.312 9.331 0.093 1.8250 1.3597 0.4230 17763TIP3 OH224187 0.035 3.776 1.817 0.3634 0.0548 -0.6245 17763TIP3 H124188 0.021 3.718 1.742 -1.7102 0.0763 -0.3127 17763TIP3 H224189 0.011 3.863 1.785 -1.6443 -0.1093 0.3348 17764TIP3 OH224190 4.054 4.849 1.005 0.4054 -0.5620 -0.2234 17764TIP3 H124191 4.055 4.828 0.912 -1.5904 2.5165 -1.1042 17764TIP3 H224192 3.984 4.795 1.041 -1.7998 1.2460 -1.5270 17765TIP3 OH224193 11.344 8.660 4.800 0.0936 0.3200 -0.3567 17765TIP3 H124194 11.395 8.645 4.720 -0.6967 -0.2639 -0.7683 17765TIP3 H224195 11.410 8.675 4.868 0.8981 -1.7244 -0.5866 17766TIP3 OH224196 0.230 1.954 13.916 -0.0508 0.0490 0.4394 17766TIP3 H124197 0.180 1.908 13.984 0.6598 -1.8947 -0.2910 17766TIP3 H224198 0.185 1.933 13.834 1.3590 -0.9585 -0.1184 17767TIP3 OH224199 6.617 9.633 13.301 -0.3131 0.4706 -0.1550 17767TIP3 H124200 6.552 9.626 13.231 -0.2420 -0.0122 -0.1737 17767TIP3 H224201 6.663 9.549 13.300 0.6282 0.9737 -0.4524 17768TIP3 OH224202 11.668 10.536 13.272 -0.2657 -0.2703 -0.3019 17768TIP3 H124203 11.597 10.494 13.319 -0.5856 -1.9091 -2.1441 17768TIP3 H224204 11.677 10.486 13.190 1.7192 1.0681 -0.9937 17769TIP3 OH224205 4.671 7.084 4.690 0.0221 -0.5261 0.3054 17769TIP3 H124206 4.685 7.029 4.613 -0.1591 0.8468 -0.7571 17769TIP3 H224207 4.759 7.099 4.724 0.0906 -1.2748 0.4779 17770TIP3 OH224208 12.107 5.423 11.042 -0.4706 0.4862 0.0499 17770TIP3 H124209 12.112 5.391 11.132 -1.7816 2.3104 0.8408 17770TIP3 H224210 12.013 5.437 11.027 -0.1706 1.3233 -1.1837 17771TIP3 OH224211 11.470 10.867 11.312 -0.1742 0.2945 -0.2299 17771TIP3 H124212 11.546 10.913 11.278 -0.4189 1.0429 0.2113 17771TIP3 H224213 11.401 10.884 11.248 0.3950 -1.7059 -1.4831 17772TIP3 OH224214 3.265 1.414 11.410 -0.0097 -0.3771 0.2135 17772TIP3 H124215 3.276 1.327 11.370 -1.1502 -0.9602 1.1228 17772TIP3 H224216 3.174 1.436 11.396 0.3696 0.8916 -0.3797 17773TIP3 OH224217 2.250 11.123 0.174 0.2203 -0.1236 -0.1971 17773TIP3 H124218 2.162 11.154 0.153 -0.5517 -1.7675 0.4653 17773TIP3 H224219 2.251 11.033 0.144 1.5658 -0.2338 0.1360 17774TIP3 OH224220 1.928 4.883 11.030 -0.1293 -0.0191 -0.3339 17774TIP3 H124221 2.021 4.905 11.041 -0.9522 2.7168 2.8471 17774TIP3 H224222 1.900 4.937 10.956 0.2854 1.3615 0.4743 17775TIP3 OH224223 1.528 4.838 9.630 0.7192 -0.2353 0.2451 17775TIP3 H124224 1.444 4.804 9.600 0.6345 0.9600 -0.9391 17775TIP3 H224225 1.507 4.888 9.709 0.0125 1.5110 -0.9956 17776TIP3 OH224226 2.301 9.172 10.313 -0.4676 0.2015 0.0561 17776TIP3 H124227 2.259 9.139 10.392 0.4739 1.1206 0.9596 17776TIP3 H224228 2.356 9.244 10.342 1.5977 -0.8126 -1.0848 17777TIP3 OH224229 3.835 11.423 10.006 -0.2931 -0.4906 -0.4417 17777TIP3 H124230 3.773 11.405 10.077 -0.5540 -0.1871 -0.5923 17777TIP3 H224231 3.905 11.474 10.047 -0.1184 -0.8650 -0.2638 17778TIP3 OH224232 5.775 4.386 1.233 0.7088 0.6915 0.7267 17778TIP3 H124233 5.781 4.364 1.140 -4.9293 0.2806 0.1179 17778TIP3 H224234 5.828 4.320 1.277 -0.5703 -2.4298 -2.0369 17779TIP3 OH224235 8.020 4.096 14.156 0.4233 0.1862 0.1828 17779TIP3 H124236 7.991 4.031 14.092 -0.1658 1.1153 -0.5159 17779TIP3 H224237 8.089 4.052 14.205 1.5660 -0.2356 -1.7253 17780TIP3 OH224238 11.434 6.551 4.763 0.5411 -0.1189 -0.3530 17780TIP3 H124239 11.526 6.524 4.766 0.5393 -0.0824 0.0603 17780TIP3 H224240 11.402 6.518 4.679 1.2496 0.8945 -1.0263 17781TIP3 OH224241 9.834 5.468 4.227 -0.2401 0.2166 -0.2427 17781TIP3 H124242 9.849 5.508 4.141 -2.4584 -1.2217 -1.4296 17781TIP3 H224243 9.913 5.419 4.245 0.1398 0.2553 -1.6740 17782TIP3 OH224244 5.823 3.744 2.057 0.6018 -0.4968 0.8342 17782TIP3 H124245 5.733 3.713 2.049 0.2025 0.9034 -0.6748 17782TIP3 H224246 5.869 3.705 1.983 0.9342 -0.2475 0.9076 17783TIP3 OH224247 1.800 2.276 3.070 0.5291 0.9013 -0.1238 17783TIP3 H124248 1.770 2.210 3.008 0.2408 0.3291 0.6099 17783TIP3 H224249 1.764 2.358 3.037 -0.1236 0.5165 -0.3813 17784TIP3 OH224250 6.420 6.435 11.042 0.0436 0.0903 0.1857 17784TIP3 H124251 6.480 6.505 11.069 0.9830 -0.4561 -0.4324 17784TIP3 H224252 6.477 6.359 11.029 -0.9635 -0.8028 0.8700 17785TIP3 OH224253 4.637 6.977 11.217 -0.1953 -0.2989 0.1512 17785TIP3 H124254 4.688 7.011 11.143 -0.9495 -0.9425 -0.6864 17785TIP3 H224255 4.646 7.044 11.285 1.0622 -0.0019 -0.2755 17786TIP3 OH224256 9.858 2.675 0.084 -0.5563 -0.3779 -0.2934 17786TIP3 H124257 9.785 2.623 0.049 -1.2256 -0.7279 1.5128 17786TIP3 H224258 9.899 2.618 0.150 1.5484 -0.2904 -1.4250 17787TIP3 OH224259 1.831 7.322 11.633 0.2737 -0.2393 -0.0732 17787TIP3 H124260 1.870 7.270 11.563 1.0846 0.8830 -0.4672 17787TIP3 H224261 1.905 7.356 11.683 -0.1905 1.3002 -0.3790 17788TIP3 OH224262 8.421 2.713 8.887 -0.3015 -0.3832 0.0539 17788TIP3 H124263 8.356 2.752 8.947 -1.2020 -2.0453 0.2168 17788TIP3 H224264 8.417 2.619 8.905 2.8648 -0.4958 0.7212 17789TIP3 OH224265 4.162 9.459 4.688 -0.6662 0.4350 -0.5024 17789TIP3 H124266 4.191 9.548 4.667 0.3715 -0.1142 -1.5395 17789TIP3 H224267 4.071 9.456 4.659 -0.3627 0.8300 -1.5499 17790TIP3 OH224268 8.417 0.659 5.280 0.3771 0.4277 -0.1804 17790TIP3 H124269 8.396 0.726 5.215 0.1755 -0.3884 -0.9738 17790TIP3 H224270 8.339 0.604 5.284 0.0627 0.9271 1.3698 17791TIP3 OH224271 2.513 2.748 9.573 0.4523 0.2839 0.2374 17791TIP3 H124272 2.501 2.690 9.498 0.6707 -1.7987 1.7340 17791TIP3 H224273 2.607 2.750 9.587 0.3743 0.1728 0.8101 17792TIP3 OH224274 5.165 10.545 13.764 -0.0641 -0.0206 -0.1329 17792TIP3 H124275 5.138 10.552 13.673 -0.0008 -1.0615 -0.2461 17792TIP3 H224276 5.179 10.451 13.778 -1.7201 -0.1020 1.4015 17793TIP3 OH224277 8.064 7.517 13.025 0.6428 0.1106 0.0829 17793TIP3 H124278 8.076 7.612 13.029 -0.8295 0.2624 1.3296 17793TIP3 H224279 8.026 7.493 13.109 0.8777 -1.5840 -0.2530 17794TIP3 OH224280 4.751 4.463 11.943 0.3055 0.2118 -0.6095 17794TIP3 H124281 4.831 4.453 11.995 -1.7550 -1.9089 2.5088 17794TIP3 H224282 4.753 4.388 11.883 0.0626 -0.6899 0.4651 17795TIP3 OH224283 8.899 2.521 10.023 -0.0932 -0.3406 -0.2358 17795TIP3 H124284 8.958 2.528 9.948 0.2036 1.7406 0.1369 17795TIP3 H224285 8.924 2.439 10.065 2.9771 0.7082 0.2275 17796TIP3 OH224286 2.338 5.589 0.781 -0.6685 0.0787 0.6981 17796TIP3 H124287 2.345 5.674 0.823 0.6962 -0.7107 2.1986 17796TIP3 H224288 2.425 5.572 0.745 -1.4083 0.0744 -1.2095 17797TIP3 OH224289 5.729 5.831 4.936 -0.0047 0.7257 -0.0717 17797TIP3 H124290 5.724 5.751 4.987 -1.8640 0.3812 -0.7352 17797TIP3 H224291 5.779 5.892 4.991 -1.7407 0.3083 2.0840 17798TIP3 OH224292 7.250 10.606 9.988 0.6309 0.3359 -0.2564 17798TIP3 H124293 7.294 10.545 9.929 2.4207 -0.0063 1.3313 17798TIP3 H224294 7.180 10.555 10.027 -0.8383 0.6741 -2.2639 17799TIP3 OH224295 3.363 1.776 14.935 0.8167 0.1056 0.4886 17799TIP3 H124296 3.379 1.755 15.027 2.7126 1.2828 0.4841 17799TIP3 H224297 3.356 1.872 14.933 -0.9245 0.0012 -0.3925 17800TIP3 OH224298 0.865 11.799 12.016 0.4074 0.8247 0.0115 17800TIP3 H124299 0.931 11.824 12.081 1.5092 0.7659 -1.0496 17800TIP3 H224300 0.894 11.839 11.935 0.5250 -1.2661 -1.0484 17801TIP3 OH224301 1.060 10.892 12.083 0.1919 -0.1010 -0.2274 17801TIP3 H124302 1.087 10.823 12.143 -0.9170 -1.6606 -1.4302 17801TIP3 H224303 1.012 10.846 12.014 0.5261 1.7346 -1.7672 17802TIP3 OH224304 1.230 8.259 3.022 -0.2637 -0.6758 0.2957 17802TIP3 H124305 1.296 8.194 3.046 0.8708 0.1261 -0.5189 17802TIP3 H224306 1.148 8.226 3.060 0.5959 -1.7004 1.3286 17803TIP3 OH224307 11.193 2.071 13.269 -0.2626 -0.3827 0.4966 17803TIP3 H124308 11.107 2.091 13.307 -0.4286 -2.1990 1.2274 17803TIP3 H224309 11.224 1.997 13.321 1.3376 -0.3624 -0.3787 17804TIP3 OH224310 9.292 6.455 11.304 1.1832 -0.6203 0.2221 17804TIP3 H124311 9.356 6.438 11.373 1.2630 1.7595 0.8157 17804TIP3 H224312 9.209 6.464 11.351 1.0792 0.0743 -0.0897 17805TIP3 OH224313 1.915 11.788 4.540 -0.1328 0.0888 -0.5713 17805TIP3 H124314 1.979 11.840 4.492 0.5937 -0.7368 -0.5161 17805TIP3 H224315 1.944 11.792 4.631 0.3301 -0.9581 -0.6599 17806TIP3 OH224316 5.755 6.802 3.423 -0.0810 0.3387 0.5825 17806TIP3 H124317 5.690 6.782 3.356 -0.0626 0.1930 0.6073 17806TIP3 H224318 5.840 6.792 3.379 -0.0893 1.4330 0.2998 17807TIP3 OH224319 10.900 3.420 15.116 0.6883 0.5474 -0.6791 17807TIP3 H124320 10.851 3.340 15.134 2.7141 -0.3710 1.1484 17807TIP3 H224321 10.877 3.479 15.188 -1.3376 2.0201 -2.3712 17808TIP3 OH224322 7.194 9.309 0.894 0.0359 0.3546 -0.0908 17808TIP3 H124323 7.231 9.252 0.962 0.0883 -0.7225 -0.9823 17808TIP3 H224324 7.260 9.378 0.882 0.5900 -0.1309 0.1040 17809TIP3 OH224325 12.118 3.620 11.923 0.5861 0.2574 0.1334 17809TIP3 H124326 0.070 3.637 11.868 -0.3886 -2.4573 -2.3107 17809TIP3 H224327 12.101 3.526 11.912 -0.7563 -0.0804 3.7768 17810TIP3 OH224328 8.316 7.037 9.942 0.3339 0.3484 0.8246 17810TIP3 H124329 8.408 7.062 9.941 0.8323 -1.3842 -0.2435 17810TIP3 H224330 8.311 6.964 10.004 -0.4429 0.7665 1.2825 17811TIP3 OH224331 0.037 9.026 3.479 -0.5898 -0.5581 -0.0488 17811TIP3 H124332 0.095 8.991 3.547 -0.4639 -2.1993 -0.9407 17811TIP3 H224333 0.081 9.004 3.397 -2.2678 -1.4871 -0.7369 17812TIP3 OH224334 7.114 5.503 15.018 0.7366 -0.0091 -0.1249 17812TIP3 H124335 7.087 5.506 15.110 1.9444 -0.7086 0.2716 17812TIP3 H224336 7.179 5.573 15.010 0.6309 0.0506 -0.4439 17813TIP3 OH224337 5.422 3.398 1.568 0.6221 0.5364 -0.4191 17813TIP3 H124338 5.383 3.318 1.604 0.2414 0.6942 -0.4837 17813TIP3 H224339 5.385 3.405 1.480 0.4315 0.9429 -0.3087 17814TIP3 OH224340 9.829 10.512 4.263 -0.3122 -0.5869 -0.0327 17814TIP3 H124341 9.812 10.596 4.220 -3.0263 0.1603 2.2130 17814TIP3 H224342 9.791 10.448 4.204 0.4359 -0.1217 -1.0518 17815TIP3 OH224343 9.533 7.749 0.267 0.3610 0.0431 -0.5520 17815TIP3 H124344 9.568 7.732 0.355 0.4222 1.6846 -0.2177 17815TIP3 H224345 9.537 7.664 0.223 -0.0948 -0.9251 1.1698 17816TIP3 OH224346 3.357 0.581 11.352 0.5080 -0.2304 -0.4329 17816TIP3 H124347 3.445 0.544 11.348 0.0654 -1.2348 -2.8961 17816TIP3 H224348 3.369 0.669 11.386 2.4304 -0.4472 -0.4562 17817TIP3 OH224349 7.892 7.837 14.775 -0.1486 0.0514 0.0204 17817TIP3 H124350 7.889 7.885 14.857 -0.4162 0.1197 -0.0271 17817TIP3 H224351 7.979 7.853 14.740 0.5459 -1.2474 1.0549 17818TIP3 OH224352 9.426 1.483 15.073 -0.2937 -0.2668 -0.2395 17818TIP3 H124353 9.438 1.453 14.983 -1.5916 -0.0383 -0.5065 17818TIP3 H224354 9.472 1.418 15.126 3.4290 1.3064 -1.1679 17819TIP3 OH224355 9.175 3.654 0.796 -0.2068 0.6186 -0.1781 17819TIP3 H124356 9.164 3.570 0.839 0.6642 -0.0020 -1.1165 17819TIP3 H224357 9.121 3.648 0.717 0.1253 0.8058 -0.4225 17820TIP3 OH224358 10.759 1.263 14.200 0.0585 -0.1530 -0.2372 17820TIP3 H124359 10.681 1.228 14.155 -0.6781 1.0808 0.0382 17820TIP3 H224360 10.740 1.249 14.293 0.7563 -1.0183 -0.2140 17821TIP3 OH224361 0.201 1.415 0.543 0.7652 -0.6070 -0.2338 17821TIP3 H124362 0.242 1.329 0.549 -1.1527 -1.6068 -0.5961 17821TIP3 H224363 0.158 1.428 0.627 0.2722 -0.4175 -0.5117 17822TIP3 OH224364 3.246 9.252 3.599 0.7169 -0.6964 0.5542 17822TIP3 H124365 3.162 9.247 3.645 0.7192 -0.6937 0.5589 17822TIP3 H224366 3.240 9.184 3.531 -0.1455 0.7009 -0.8345 17823TIP3 OH224367 8.591 2.396 14.410 0.2300 -0.1096 0.7736 17823TIP3 H124368 8.616 2.362 14.496 -1.5430 -0.7971 1.0668 17823TIP3 H224369 8.515 2.343 14.385 -0.4286 1.3180 -0.3728 17824TIP3 OH224370 11.000 2.489 11.635 -0.5191 0.1124 0.3341 17824TIP3 H124371 10.985 2.584 11.635 1.7607 0.5310 0.3859 17824TIP3 H224372 11.079 2.477 11.689 -0.0932 -1.6781 -0.6021 17825TIP3 OH224373 10.302 11.049 1.252 -0.6645 0.3850 0.4005 17825TIP3 H124374 10.323 11.004 1.334 0.5522 0.1827 -0.0086 17825TIP3 H224375 10.386 11.059 1.208 -1.0480 2.1418 0.0083 17826TIP3 OH224376 9.300 3.234 3.385 0.7425 0.1816 0.1318 17826TIP3 H124377 9.326 3.177 3.313 1.2767 1.6482 -0.8892 17826TIP3 H224378 9.209 3.256 3.367 0.5764 -0.2331 0.4522 17827TIP3 OH224379 5.283 10.880 13.301 -0.2325 -0.4969 0.1746 17827TIP3 H124380 5.267 10.897 13.394 -1.7340 -0.0638 -0.1337 17827TIP3 H224381 5.363 10.929 13.281 -1.6808 2.2493 0.5118 17828TIP3 OH224382 9.067 5.846 1.530 0.1369 -0.0860 0.4388 17828TIP3 H124383 9.046 5.917 1.590 -1.7724 -1.2099 1.1831 17828TIP3 H224384 9.150 5.872 1.490 -0.7422 2.7804 0.2789 17829TIP3 OH224385 6.963 3.058 14.938 0.0860 0.7092 -0.8046 17829TIP3 H124386 7.053 3.031 14.954 -0.4737 -1.0485 -0.3895 17829TIP3 H224387 6.968 3.153 14.926 2.1010 0.5332 -1.7056 17830TIP3 OH224388 9.708 11.041 3.417 -0.3549 -0.3869 0.4443 17830TIP3 H124389 9.724 11.135 3.407 0.8471 -0.7563 -1.8532 17830TIP3 H224390 9.650 11.018 3.345 -0.0312 -1.5253 0.5180 17831TIP3 OH224391 11.667 3.403 13.947 -0.0958 0.3590 0.5826 17831TIP3 H124392 11.701 3.416 13.858 -2.1108 0.9365 -0.1635 17831TIP3 H224393 11.743 3.413 14.004 0.8025 2.5623 -0.8833 17832TIP3 OH224394 11.688 5.946 14.382 1.0569 -0.3690 -0.2897 17832TIP3 H124395 11.715 6.014 14.443 0.2787 -0.3729 0.0730 17832TIP3 H224396 11.593 5.938 14.395 1.1774 -1.7174 -0.1227 17833TIP3 OH224397 6.770 0.003 2.164 0.3200 -0.2934 -0.2962 17833TIP3 H124398 6.702 12.075 2.120 1.9788 -1.0397 -2.1428 17833TIP3 H224399 6.803 12.069 2.233 -1.5585 0.4700 1.3294 17834TIP3 OH224400 0.273 4.189 10.298 -0.0875 -0.1651 0.0030 17834TIP3 H124401 0.314 4.103 10.288 -1.7949 -1.0478 0.1545 17834TIP3 H224402 0.346 4.251 10.297 1.3710 -1.7324 1.7506 17835TIP3 OH224403 1.115 10.801 10.327 0.3654 0.0607 0.6785 17835TIP3 H124404 1.152 10.873 10.277 0.8244 -1.6329 -1.5748 17835TIP3 H224405 1.157 10.807 10.413 2.1318 1.1024 -0.2184 17836TIP3 OH224406 5.231 7.236 14.374 -0.1384 -0.0215 0.3003 17836TIP3 H124407 5.235 7.189 14.457 -0.1979 -0.5597 0.0108 17836TIP3 H224408 5.312 7.286 14.370 0.3758 -0.8345 0.2021 17837TIP3 OH224409 5.169 9.417 11.401 -0.1046 -0.3549 0.3328 17837TIP3 H124410 5.079 9.387 11.418 -0.5191 -0.2616 -1.4937 17837TIP3 H224411 5.181 9.491 11.461 -0.1926 -2.0774 2.6336 17838TIP3 OH224412 9.358 4.418 12.345 -0.2864 0.5203 -0.1250 17838TIP3 H124413 9.379 4.333 12.383 -0.0710 0.4130 -0.4824 17838TIP3 H224414 9.418 4.479 12.390 0.1038 0.3637 -0.4284 17839TIP3 OH224415 5.067 9.363 0.722 0.3805 -0.0173 -0.0772 17839TIP3 H124416 5.090 9.286 0.668 1.1082 1.4148 -1.9167 17839TIP3 H224417 5.113 9.348 0.805 1.6384 -0.9543 -0.8935 17840TIP3 OH224418 9.295 4.710 12.142 0.5062 -0.0459 -0.4223 17840TIP3 H124419 9.345 4.674 12.069 0.1948 2.5648 -2.0048 17840TIP3 H224420 9.203 4.697 12.118 0.3863 -0.5122 0.2394 17841TIP3 OH224421 8.544 5.880 13.280 -0.0690 -0.5145 -0.5930 17841TIP3 H124422 8.453 5.850 13.289 0.5006 -2.4271 -0.6328 17841TIP3 H224423 8.588 5.807 13.237 2.3131 -1.3614 2.8879 17842TIP3 OH224424 5.971 5.737 2.208 -0.1326 0.2871 -0.1205 17842TIP3 H124425 5.880 5.760 2.188 0.2476 1.2172 -0.8540 17842TIP3 H224426 6.014 5.821 2.224 0.7602 -0.0961 -0.4643 17843TIP3 OH224427 2.158 2.199 2.360 0.5390 -0.9840 -0.6787 17843TIP3 H124428 2.181 2.292 2.349 1.5097 -0.7992 2.1491 17843TIP3 H224429 2.068 2.201 2.393 0.7962 -0.9942 0.0329 17844TIP3 OH224430 0.862 6.865 12.645 -0.4673 0.9512 -0.1696 17844TIP3 H124431 0.885 6.909 12.564 3.3430 -2.0261 -0.9766 17844TIP3 H224432 0.883 6.773 12.630 1.5035 0.3446 4.4317 17845TIP3 OH224433 2.787 7.650 2.525 0.6362 -0.1477 -0.0947 17845TIP3 H124434 2.704 7.613 2.554 -0.1818 0.9642 -0.9178 17845TIP3 H224435 2.762 7.719 2.464 2.1699 0.3069 -0.2458 17846TIP3 OH224436 11.049 9.750 14.132 -0.1733 -0.3638 -0.2139 17846TIP3 H124437 11.001 9.671 14.155 1.9391 -2.2918 -1.9188 17846TIP3 H224438 11.100 9.771 14.210 -1.2949 -0.2176 0.4964 17847TIP3 OH224439 9.010 0.711 3.637 0.1676 -0.0415 -0.6119 17847TIP3 H124440 9.041 0.625 3.666 1.7232 0.5550 -0.4195 17847TIP3 H224441 8.965 0.693 3.555 1.2419 -0.9533 -1.0360 17848TIP3 OH224442 10.053 2.516 2.031 -0.0611 -0.0973 -0.4539 17848TIP3 H124443 10.114 2.564 2.088 0.3430 0.1588 -1.0800 17848TIP3 H224444 9.986 2.483 2.090 0.1618 0.4490 0.1259 17849TIP3 OH224445 0.035 3.721 0.806 0.1616 0.0856 -0.5122 17849TIP3 H124446 0.128 3.701 0.818 0.4048 1.6804 0.6154 17849TIP3 H224447 0.032 3.774 0.726 0.1532 -0.3644 -0.8121 17850TIP3 OH224448 0.740 5.371 3.478 -0.3445 -0.1994 -0.4284 17850TIP3 H124449 0.780 5.359 3.564 -0.7673 -0.3676 -0.2507 17850TIP3 H224450 0.715 5.283 3.452 -0.1663 -0.1548 -0.7517 17851TIP3 OH224451 8.428 2.613 9.907 -0.3289 -0.2440 -0.1987 17851TIP3 H124452 8.445 2.648 9.994 1.1943 1.1680 -1.0319 17851TIP3 H224453 8.510 2.571 9.880 -1.2362 -2.0201 -0.3840 17852TIP3 OH224454 0.161 1.525 11.211 0.0501 -0.1313 -0.8953 17852TIP3 H124455 0.101 1.548 11.140 0.1282 -1.0088 -1.2572 17852TIP3 H224456 0.174 1.431 11.202 1.3452 0.0048 -0.7322 17853TIP3 OH224457 1.260 4.126 10.743 -0.0397 -0.1600 -0.0891 17853TIP3 H124458 1.281 4.146 10.834 1.0699 -2.3118 0.1889 17853TIP3 H224459 1.190 4.061 10.748 -0.3762 0.1382 -0.7985 17854TIP3 OH224460 10.968 3.842 0.569 -0.0270 -0.6400 0.3180 17854TIP3 H124461 10.955 3.752 0.597 -0.7772 0.0113 2.1948 17854TIP3 H224462 11.054 3.866 0.601 0.6866 -1.0140 -1.2128 17855TIP3 OH224463 1.563 7.641 5.853 -0.5039 -0.5987 -0.4231 17855TIP3 H124464 1.620 7.565 5.865 -0.6281 -0.6251 0.0216 17855TIP3 H224465 1.543 7.670 5.942 1.2302 1.2418 -0.5521 17856TIP3 OH224466 8.668 9.499 1.292 -0.2004 0.3258 -0.0884 17856TIP3 H124467 8.724 9.520 1.367 -2.2596 0.7254 1.4201 17856TIP3 H224468 8.663 9.403 1.293 0.9497 0.2458 -0.6463 17857TIP3 OH224469 9.885 6.086 12.933 -0.2350 -0.3178 -0.5373 17857TIP3 H124470 9.924 6.102 12.847 0.9702 1.6258 0.3263 17857TIP3 H224471 9.847 6.170 12.959 -0.7262 -0.9107 0.7634 17858TIP3 OH224472 8.680 7.990 5.795 -0.2081 0.1921 0.3211 17858TIP3 H124473 8.588 8.012 5.803 -0.5990 -1.7761 1.9285 17858TIP3 H224474 8.724 8.041 5.863 -0.3844 -0.1865 0.7241 17859TIP3 OH224475 10.859 7.183 10.878 -0.0583 0.0372 -0.1260 17859TIP3 H124476 10.888 7.104 10.832 2.1998 1.0298 -0.5349 17859TIP3 H224477 10.843 7.246 10.808 -0.6304 0.3373 0.2694 17860TIP3 OH224478 11.509 4.973 3.495 0.1170 -0.2911 -0.8862 17860TIP3 H124479 11.573 4.935 3.554 -0.1498 -0.1921 -0.5264 17860TIP3 H224480 11.557 4.990 3.414 0.2753 -1.2383 -0.9922 17861TIP3 OH224481 3.058 8.386 14.944 -0.3193 0.4144 0.0449 17861TIP3 H124482 3.144 8.420 14.919 -1.4747 2.8349 -0.9939 17861TIP3 H224483 3.050 8.408 15.037 -0.2176 1.1507 -0.1130 17862TIP3 OH224484 2.029 1.104 12.680 0.3269 -0.4324 -0.3193 17862TIP3 H124485 1.938 1.082 12.663 0.3238 -0.6062 -0.0817 17862TIP3 H224486 2.071 1.019 12.697 0.9265 -0.5915 -2.2405 17863TIP3 OH224487 5.517 5.732 0.087 0.4434 0.1735 0.0617 17863TIP3 H124488 5.476 5.798 0.144 1.1551 0.9399 -0.2936 17863TIP3 H224489 5.538 5.779 0.007 -0.8186 -0.9649 -0.9824 17864TIP3 OH224490 0.694 9.390 13.720 0.3059 -0.2267 -0.1846 17864TIP3 H124491 0.773 9.340 13.740 -0.8802 -1.6556 1.3271 17864TIP3 H224492 0.721 9.481 13.720 1.4528 -0.3764 3.5806 17865TIP3 OH224493 2.472 2.562 2.344 -0.2179 -0.5781 0.6053 17865TIP3 H124494 2.512 2.508 2.275 0.0052 1.5309 -1.0172 17865TIP3 H224495 2.403 2.506 2.381 0.0076 -1.9763 -0.9700 17866TIP3 OH224496 10.402 6.143 13.927 -0.2288 -0.0936 -0.2376 17866TIP3 H124497 10.450 6.094 13.861 -0.6095 2.1220 -2.3031 17866TIP3 H224498 10.358 6.076 13.980 1.1171 -1.9913 -1.4050 17867TIP3 OH224499 5.886 3.468 0.779 -0.2083 0.2067 0.5042 17867TIP3 H124500 5.975 3.499 0.763 -0.6477 1.4875 0.4564 17867TIP3 H224501 5.888 3.377 0.750 1.6768 -0.5143 2.6270 17868TIP3 OH224502 9.368 5.545 3.103 0.0072 -0.0176 0.3808 17868TIP3 H124503 9.410 5.593 3.032 1.8102 -2.0420 -0.0454 17868TIP3 H224504 9.369 5.454 3.073 0.5397 -0.8909 2.8296 17869TIP3 OH224505 10.072 6.272 14.662 1.1146 -0.4364 -0.1195 17869TIP3 H124506 10.151 6.264 14.609 -0.0429 1.1153 -2.2114 17869TIP3 H224507 10.037 6.359 14.641 -0.2652 -0.3863 2.0286 17870TIP3 OH224508 9.514 2.010 14.096 0.7856 -0.7436 0.4347 17870TIP3 H124509 9.428 1.994 14.134 1.1337 -1.3267 1.0011 17870TIP3 H224510 9.559 1.926 14.104 1.9100 -0.0709 1.4395 17871TIP3 OH224511 11.093 11.238 1.800 -0.1385 0.1085 -0.5951 17871TIP3 H124512 11.096 11.318 1.854 -0.1597 -1.0304 1.1861 17871TIP3 H224513 11.065 11.269 1.714 -2.0212 1.8083 0.5059 17872TIP3 OH224514 11.429 8.224 10.784 0.6589 0.4257 -0.1555 17872TIP3 H124515 11.385 8.309 10.781 0.7989 0.5062 0.0482 17872TIP3 H224516 11.452 8.205 10.693 -0.1670 0.1881 -0.3198 17873TIP3 OH224517 7.124 11.441 5.199 0.2931 0.0074 -0.6614 17873TIP3 H124518 7.170 11.520 5.174 -0.3937 0.6771 0.1431 17873TIP3 H224519 7.062 11.469 5.267 0.9147 -1.4201 0.5702 17874TIP3 OH224520 5.304 4.481 5.815 -0.0138 -0.2487 0.0222 17874TIP3 H124521 5.261 4.472 5.731 -0.8564 -0.7127 0.4941 17874TIP3 H224522 5.238 4.518 5.873 0.8009 0.8313 0.2917 17875TIP3 OH224523 7.288 9.167 1.651 0.2417 0.9331 -0.1259 17875TIP3 H124524 7.309 9.131 1.565 1.8707 -1.4324 1.1446 17875TIP3 H224525 7.192 9.166 1.655 0.1712 -2.0445 -0.7368 17876TIP3 OH224526 10.572 8.998 5.071 0.2940 -0.2197 -0.1859 17876TIP3 H124527 10.648 9.027 5.122 1.5059 -2.2471 -0.7460 17876TIP3 H224528 10.589 9.030 4.983 1.1140 -1.6296 -0.5686 17877TIP3 OH224529 3.107 1.716 13.324 0.3308 0.0121 0.6643 17877TIP3 H124530 3.161 1.750 13.396 1.6556 -0.3334 -0.1331 17877TIP3 H224531 3.051 1.650 13.366 0.0072 0.8818 1.6362 17878TIP3 OH224532 2.544 7.833 13.916 -0.0477 0.0411 0.3670 17878TIP3 H124533 2.620 7.823 13.973 -0.7382 0.7379 1.4502 17878TIP3 H224534 2.477 7.777 13.956 -0.3187 -0.0259 -0.1773 17879TIP3 OH224535 6.382 8.571 12.775 -0.3042 -0.3831 0.0182 17879TIP3 H124536 6.369 8.666 12.774 1.1091 -0.1711 -0.6025 17879TIP3 H224537 6.311 8.536 12.721 0.2827 0.5059 -1.3701 17880TIP3 OH224538 1.684 7.560 0.826 -0.6353 0.5309 -0.1052 17880TIP3 H124539 1.759 7.609 0.860 -1.3519 0.2448 1.9761 17880TIP3 H224540 1.628 7.544 0.902 -0.2573 -3.9772 -0.5191 17881TIP3 OH224541 11.738 10.709 2.238 0.4073 0.1648 -0.5796 17881TIP3 H124542 11.656 10.676 2.275 -0.0221 0.1338 -1.5515 17881TIP3 H224543 11.711 10.766 2.167 1.2184 0.7119 -0.4591 17882TIP3 OH224544 8.933 6.567 11.863 0.2146 -0.3970 -0.3990 17882TIP3 H124545 8.930 6.477 11.894 -0.2263 0.2272 1.4796 17882TIP3 H224546 8.930 6.620 11.942 -0.2241 1.2903 -1.4899 17883TIP3 OH224547 6.838 0.482 11.914 -0.1381 -0.2423 0.0487 17883TIP3 H124548 6.748 0.454 11.930 -0.7952 1.1854 -0.9901 17883TIP3 H224549 6.892 0.418 11.962 -1.6096 -2.2394 -0.8022 17884TIP3 OH224550 8.770 2.508 13.012 -0.0335 -0.3922 -0.1936 17884TIP3 H124551 8.810 2.480 12.930 -1.7860 0.3665 -1.3873 17884TIP3 H224552 8.677 2.516 12.991 -0.1032 3.1699 0.8731 17885TIP3 OH224553 4.204 1.260 5.289 -0.0166 -0.3467 0.3585 17885TIP3 H124554 4.248 1.280 5.372 0.3654 -1.3266 0.4054 17885TIP3 H224555 4.246 1.180 5.258 0.0553 0.1661 -0.9439 17886TIP3 OH224556 11.111 7.454 14.708 -0.5255 -0.1459 0.0299 17886TIP3 H124557 11.114 7.361 14.686 1.7572 0.1403 -1.1559 17886TIP3 H224558 11.041 7.489 14.652 1.4345 -0.4622 -2.8370 17887TIP3 OH224559 3.086 10.192 4.926 -0.1471 0.8467 -0.3421 17887TIP3 H124560 3.078 10.176 4.832 2.5078 1.1478 -0.7111 17887TIP3 H224561 3.028 10.129 4.967 -0.0426 -0.4796 -2.1551 17888TIP3 OH224562 10.218 10.447 4.865 -0.8259 0.6850 -0.0253 17888TIP3 H124563 10.178 10.500 4.934 -2.8793 -1.5290 0.6687 17888TIP3 H224564 10.160 10.371 4.857 0.8215 -0.4726 -2.3450 17889TIP3 OH224565 5.847 5.033 10.915 0.0660 0.5135 -0.8163 17889TIP3 H124566 5.925 5.089 10.922 0.2478 0.0112 2.7860 17889TIP3 H224567 5.876 4.961 10.859 1.4516 1.4428 -1.3827 17890TIP3 OH224568 10.011 2.292 10.679 -0.5948 0.3210 0.2806 17890TIP3 H124569 10.082 2.335 10.726 -2.3046 2.1757 1.3454 17890TIP3 H224570 9.977 2.226 10.740 -0.5579 0.2591 0.2358 17891TIP3 OH224571 1.996 5.962 12.433 0.1861 -0.7649 -0.6941 17891TIP3 H124572 1.961 6.051 12.437 0.9466 -0.4764 -0.1788 17891TIP3 H224573 1.922 5.905 12.451 0.2497 -0.1204 2.0259 17892TIP3 OH224574 10.905 11.633 12.072 -0.3548 -0.0770 -0.4803 17892TIP3 H124575 10.974 11.592 12.125 0.1205 -0.3907 -1.3185 17892TIP3 H224576 10.950 11.661 11.993 -0.4839 2.8091 0.3572 17893TIP3 OH224577 2.765 2.437 11.429 -0.0515 -0.1624 -0.2033 17893TIP3 H124578 2.827 2.376 11.388 1.7813 3.9213 -4.4324 17893TIP3 H224579 2.819 2.512 11.455 -2.4760 0.9022 2.2272 17894TIP3 OH224580 8.724 2.498 15.006 -0.2331 -0.5786 -0.2420 17894TIP3 H124581 8.749 2.486 14.915 -0.0690 -1.2477 -0.1102 17894TIP3 H224582 8.664 2.426 15.025 0.9591 -1.4008 0.6225 17895TIP3 OH224583 3.803 7.229 12.021 0.4703 0.9882 -0.0779 17895TIP3 H124584 3.843 7.163 11.965 1.5473 0.7908 0.8874 17895TIP3 H224585 3.841 7.214 12.107 -2.6940 -0.0760 1.2776 17896TIP3 OH224586 2.748 7.395 13.440 0.0150 0.4733 -0.7095 17896TIP3 H124587 2.816 7.331 13.461 -0.6871 -0.4283 -1.1227 17896TIP3 H224588 2.748 7.455 13.515 -0.7323 -1.2235 0.7348 17897TIP3 OH224589 7.924 2.919 12.510 0.1455 -0.2076 0.4822 17897TIP3 H124590 7.900 2.961 12.427 1.1432 0.4782 0.5252 17897TIP3 H224591 7.985 2.980 12.551 -0.6057 -0.3743 1.8990 17898TIP3 OH224592 7.913 3.227 3.202 -0.1717 0.1884 1.0141 17898TIP3 H124593 7.881 3.189 3.284 0.0954 0.8679 1.4446 17898TIP3 H224594 7.869 3.178 3.133 0.5405 -1.2576 1.5365 17899TIP3 OH224595 0.822 7.486 3.061 -0.2015 0.3908 0.3938 17899TIP3 H124596 0.792 7.519 2.977 0.1531 3.5018 1.3694 17899TIP3 H224597 0.770 7.535 3.126 1.3675 0.0327 2.0044 17900TIP3 OH224598 8.243 4.758 4.795 0.2357 -0.4586 -0.7150 17900TIP3 H124599 8.262 4.674 4.753 0.1988 -0.2368 -1.1697 17900TIP3 H224600 8.322 4.777 4.846 0.3808 -0.6037 -0.8828 17901TIP3 OH224601 11.142 11.648 12.999 0.8809 -0.3412 -0.4486 17901TIP3 H124602 11.153 11.727 12.946 0.0882 0.8042 1.0373 17901TIP3 H224603 11.115 11.581 12.936 2.1862 0.3652 -1.8427 17902TIP3 OH224604 0.489 8.474 9.873 0.1116 -0.2702 0.5869 17902TIP3 H124605 0.506 8.561 9.910 1.0593 -0.2526 0.1482 17902TIP3 H224606 0.575 8.432 9.871 0.1121 -0.2512 -1.6150 17903TIP3 OH224607 0.374 11.321 15.250 0.2251 0.4263 0.1726 17903TIP3 H124608 0.445 11.301 15.311 0.2688 -0.5321 -0.1705 17903TIP3 H224609 0.410 11.387 15.192 0.4227 0.8337 0.7513 17904TIP3 OH224610 7.348 4.048 12.351 -0.5861 -0.1026 0.2906 17904TIP3 H124611 7.411 4.091 12.409 3.0882 -2.7202 -1.3675 17904TIP3 H224612 7.342 3.958 12.384 -2.8994 -0.1758 -0.1384 17905TIP3 OH224613 2.498 10.419 6.521 0.2654 -0.1157 -0.1277 17905TIP3 H124614 2.583 10.461 6.533 0.3579 -0.4640 0.4527 17905TIP3 H224615 2.442 10.488 6.488 0.3797 0.5100 0.9499 17906TIP3 OH224616 5.427 0.120 12.080 0.3456 0.5024 -0.3197 17906TIP3 H124617 5.499 0.152 12.026 1.0576 -1.6641 -0.7412 17906TIP3 H224618 5.384 0.199 12.111 1.8190 1.8425 -1.5071 17907TIP3 OH224619 1.747 9.757 14.980 0.1158 -0.1786 -0.0009 17907TIP3 H124620 1.815 9.689 14.982 0.8577 0.5741 1.6994 17907TIP3 H224621 1.769 9.816 15.052 -1.4438 0.9831 -0.4206 17908TIP3 OH224622 7.927 11.577 13.595 0.1879 -0.6326 0.5043 17908TIP3 H124623 7.876 11.648 13.634 -1.4189 -1.1040 -0.6051 17908TIP3 H224624 7.916 11.503 13.656 -3.1224 -1.6723 -1.0744 17909TIP3 OH224625 10.135 5.195 13.453 0.3131 -0.5866 0.1269 17909TIP3 H124626 10.213 5.226 13.407 0.2695 0.1429 0.5268 17909TIP3 H224627 10.109 5.115 13.406 0.3299 0.0767 -1.0540 17910TIP3 OH224628 8.449 5.795 13.637 -0.1774 -0.0081 0.2815 17910TIP3 H124629 8.512 5.792 13.710 2.0289 1.6794 -1.4010 17910TIP3 H224630 8.485 5.732 13.573 -1.6452 -0.8826 0.2820 17911TIP3 OH224631 4.855 11.414 4.436 -1.0251 -0.4575 0.4008 17911TIP3 H124632 4.925 11.429 4.499 -0.9579 0.1371 0.1839 17911TIP3 H224633 4.829 11.323 4.451 -0.4245 -0.5834 0.6984 17912TIP3 OH224634 5.074 6.203 1.404 0.0448 0.9985 0.2994 17912TIP3 H124635 5.099 6.258 1.330 -2.2843 1.6455 -0.0764 17912TIP3 H224636 5.063 6.116 1.366 -1.6364 1.4248 -0.2917 17913TIP3 OH224637 5.605 4.972 0.910 0.9950 -0.1370 -0.0473 17913TIP3 H124638 5.669 4.952 0.842 0.2704 -1.5804 -0.3446 17913TIP3 H224639 5.632 4.919 0.985 0.4281 -0.3891 -0.0163 17914TIP3 OH224640 11.392 4.551 4.520 0.2218 0.3264 0.0574 17914TIP3 H124641 11.407 4.504 4.438 0.4457 1.7590 -0.7501 17914TIP3 H224642 11.343 4.629 4.494 0.2622 0.7851 1.3027 17915TIP3 OH224643 2.928 8.247 2.872 0.2781 0.0018 -1.1509 17915TIP3 H124644 2.881 8.241 2.955 2.8832 0.1803 0.4507 17915TIP3 H224645 2.942 8.341 2.859 1.0219 -0.0890 -1.0637 17916TIP3 OH224646 5.398 5.970 14.145 0.1618 0.4323 0.2076 17916TIP3 H124647 5.348 5.942 14.222 -0.9830 0.6562 -0.4315 17916TIP3 H224648 5.422 5.888 14.101 -0.7669 0.3427 -0.1596 17917TIP3 OH224649 7.141 11.270 2.426 0.2772 0.3256 0.3803 17917TIP3 H124650 7.048 11.279 2.446 -0.1974 -0.5237 -1.2981 17917TIP3 H224651 7.166 11.188 2.467 0.4061 0.7532 1.1788 17918TIP3 OH224652 10.066 3.117 13.630 0.2137 0.5347 1.3263 17918TIP3 H124653 10.070 3.100 13.724 2.5416 -1.8809 0.8975 17918TIP3 H224654 10.142 3.171 13.611 -0.3696 1.2077 0.8399 17919TIP3 OH224655 1.491 0.968 12.369 0.5025 0.6685 -0.3018 17919TIP3 H124656 1.474 1.060 12.389 0.0301 0.5206 -0.0147 17919TIP3 H224657 1.408 0.934 12.336 0.7237 0.3904 -0.5814 17920TIP3 OH224658 9.841 6.260 2.499 -0.2456 -0.1989 0.2228 17920TIP3 H124659 9.891 6.200 2.553 -1.5151 -1.4265 0.0990 17920TIP3 H224660 9.901 6.287 2.430 0.6008 -0.6553 0.7713 17921TIP3 OH224661 11.074 7.990 2.056 -0.4835 -0.1774 0.8247 17921TIP3 H124662 11.124 8.058 2.011 -0.5288 0.2120 1.3575 17921TIP3 H224663 10.982 8.016 2.042 -0.4816 0.3953 1.8271 17922TIP3 OH224664 10.439 6.668 2.583 0.6631 0.5918 -0.3431 17922TIP3 H124665 10.458 6.761 2.584 2.4276 0.2584 -0.7127 17922TIP3 H224666 10.363 6.659 2.526 -1.4915 2.0993 2.0611 17923TIP3 OH224667 0.923 6.449 15.355 -0.2389 -0.0447 -0.0164 17923TIP3 H124668 0.902 6.537 15.326 -3.1198 -0.4487 0.5602 17923TIP3 H224669 0.910 6.394 15.278 1.8109 -0.0069 -0.4495 17924TIP3 OH224670 7.165 9.566 3.803 0.1175 0.0302 0.3481 17924TIP3 H124671 7.175 9.471 3.794 -0.8125 -0.1862 1.3531 17924TIP3 H224672 7.117 9.577 3.885 -0.8230 1.3097 -0.3349 17925TIP3 OH224673 7.765 8.771 11.554 -0.3763 0.1505 -0.2852 17925TIP3 H124674 7.802 8.692 11.594 -0.6302 0.1037 -0.1457 17925TIP3 H224675 7.681 8.783 11.598 0.3452 1.3966 0.8209 17926TIP3 OH224676 8.555 8.700 0.162 -0.6787 0.1359 0.8791 17926TIP3 H124677 8.524 8.693 0.072 1.0724 -2.5441 0.3672 17926TIP3 H224678 8.495 8.644 0.212 -1.6088 1.5658 1.4316 17927TIP3 OH224679 6.861 5.048 4.796 -0.3039 0.1233 0.1967 17927TIP3 H124680 6.795 5.112 4.824 -0.8695 0.1993 -1.2273 17927TIP3 H224681 6.944 5.094 4.809 -0.6336 0.7014 0.3390 17928TIP3 OH224682 0.117 6.281 1.565 -0.2315 0.2665 0.3478 17928TIP3 H124683 0.147 6.332 1.490 0.0929 -2.4514 -1.5214 17928TIP3 H224684 0.188 6.287 1.629 0.2324 1.2905 -0.2462 17929TIP3 OH224685 10.219 6.186 0.597 0.5783 0.5052 -0.4700 17929TIP3 H124686 10.144 6.245 0.588 0.9428 1.1833 0.7470 17929TIP3 H224687 10.278 6.231 0.656 -0.0718 -1.9922 2.2994 17930TIP3 OH224688 10.103 4.088 11.985 -0.2003 -0.3894 -0.2887 17930TIP3 H124689 10.028 4.144 12.004 -0.3058 -1.1211 1.6294 17930TIP3 H224690 10.064 4.003 11.964 0.0526 -0.3460 -0.9747 17931TIP3 OH224691 9.143 9.365 4.571 0.3100 0.2154 0.2685 17931TIP3 H124692 9.109 9.301 4.509 -2.0383 -0.0349 1.7218 17931TIP3 H224693 9.219 9.323 4.610 -0.1919 -0.9872 -0.0140 17932TIP3 OH224694 1.368 0.428 3.716 -0.5083 0.5447 0.5533 17932TIP3 H124695 1.283 0.472 3.708 -0.5264 0.3849 -0.2541 17932TIP3 H224696 1.416 0.455 3.638 0.3077 0.8855 1.1633 17933TIP3 OH224697 8.445 10.035 3.060 0.5497 0.1142 -0.1121 17933TIP3 H124698 8.429 9.954 3.110 0.8851 0.4861 0.6193 17933TIP3 H224699 8.364 10.050 3.011 0.0985 -0.1103 0.5489 17934TIP3 OH224700 2.441 6.582 5.006 -0.4507 0.4243 0.0608 17934TIP3 H124701 2.498 6.613 5.077 -0.9063 -0.9310 1.0414 17934TIP3 H224702 2.356 6.622 5.024 -0.0673 1.8267 -0.9791 17935TIP3 OH224703 6.157 7.567 12.036 0.0506 -0.4779 -0.3497 17935TIP3 H124704 6.174 7.476 12.057 -1.0266 -1.1201 -2.0187 17935TIP3 H224705 6.214 7.617 12.094 -0.5882 -2.1371 1.8410 17936TIP3 OH224706 0.449 4.196 11.063 -0.5826 0.0376 -0.1413 17936TIP3 H124707 0.408 4.195 10.977 1.3191 -0.0742 -1.0885 17936TIP3 H224708 0.428 4.282 11.099 1.2500 1.3824 -2.0931 17937TIP3 OH224709 9.192 4.664 2.365 -0.4647 0.3372 -0.1120 17937TIP3 H124710 9.259 4.596 2.375 -0.3259 0.1628 -1.8886 17937TIP3 H224711 9.182 4.701 2.453 1.1020 -0.4444 0.4350 17938TIP3 OH224712 2.785 0.782 3.991 0.5510 -0.1500 0.0693 17938TIP3 H124713 2.726 0.787 4.067 1.0049 1.8407 0.3339 17938TIP3 H224714 2.870 0.811 4.024 1.0652 -0.4722 -0.9285 17939TIP3 OH224715 8.079 8.782 11.391 0.6032 0.3353 1.1491 17939TIP3 H124716 8.013 8.787 11.322 0.2514 0.4907 1.4929 17939TIP3 H224717 8.045 8.717 11.452 0.6689 0.5627 1.4321 17940TIP3 OH224718 11.769 2.923 0.368 0.6097 0.5138 -0.3861 17940TIP3 H124719 11.684 2.949 0.403 0.5051 -1.5282 1.0207 17940TIP3 H224720 11.832 2.976 0.417 0.2560 0.6786 -0.1025 17941TIP3 OH224721 9.861 2.919 15.089 -0.3855 -0.1561 0.0551 17941TIP3 H124722 9.944 2.946 15.050 0.1117 -2.4854 -0.6331 17941TIP3 H224723 9.886 2.856 15.157 -1.5252 0.2458 0.8758 17942TIP3 OH224724 8.992 1.753 13.833 0.0024 0.4711 0.9350 17942TIP3 H124725 9.053 1.815 13.793 -0.9068 1.6013 1.2501 17942TIP3 H224726 8.992 1.677 13.774 2.0342 0.2494 1.1720 17943TIP3 OH224727 0.075 2.453 5.315 0.3034 -0.2259 0.4193 17943TIP3 H124728 0.020 2.492 5.383 1.1513 0.2221 0.8590 17943TIP3 H224729 0.023 2.459 5.235 -0.6232 -0.5703 0.9822 17944TIP3 OH224730 2.733 10.650 12.025 -0.2563 0.6654 0.0747 17944TIP3 H124731 2.766 10.739 12.041 -0.5598 1.2197 -2.1042 17944TIP3 H224732 2.639 10.661 12.011 -0.4460 -0.1353 0.6358 17945TIP3 OH224733 11.498 9.556 4.027 -0.2674 -0.3471 0.6364 17945TIP3 H124734 11.453 9.503 3.961 1.1251 -1.4609 0.5223 17945TIP3 H224735 11.521 9.637 3.982 0.2029 -0.8819 -0.1107 17946TIP3 OH224736 5.923 1.710 11.396 -0.0457 0.1759 0.1069 17946TIP3 H124737 5.975 1.635 11.423 -0.9117 -0.2947 0.5263 17946TIP3 H224738 5.846 1.671 11.353 -2.6978 0.5037 4.0068 17947TIP3 OH224739 0.940 2.484 9.748 0.2137 0.3485 -1.3350 17947TIP3 H124740 0.894 2.463 9.666 0.6717 -1.6906 -1.1236 17947TIP3 H224741 0.995 2.408 9.765 1.9998 1.7777 -0.3896 17948TIP3 OH224742 3.385 9.782 0.796 -0.1241 -0.1893 0.5108 17948TIP3 H124743 3.358 9.794 0.887 -2.7871 0.4828 -0.2676 17948TIP3 H224744 3.338 9.704 0.767 0.1481 -0.0073 -0.4644 17949TIP3 OH224745 10.183 3.425 10.085 0.1846 0.0881 -0.7043 17949TIP3 H124746 10.181 3.461 9.996 -1.9286 2.8782 0.3301 17949TIP3 H224747 10.247 3.479 10.131 -0.0624 -0.1492 -0.0773 17950TIP3 OH224748 0.918 2.252 1.963 -0.1248 -0.0704 -0.8197 17950TIP3 H124749 0.952 2.240 1.874 0.9976 -0.0658 -0.4099 17950TIP3 H224750 0.907 2.346 1.972 1.8654 0.1574 -0.2463 17951TIP3 OH224751 0.753 3.446 13.341 0.2473 -0.1004 -0.2694 17951TIP3 H124752 0.743 3.539 13.359 2.1367 -0.0240 0.5587 17951TIP3 H224753 0.765 3.441 13.246 1.0277 0.5939 -0.2145 17952TIP3 OH224754 1.993 5.800 14.041 -0.9002 0.0638 0.3878 17952TIP3 H124755 2.076 5.786 13.996 -1.7632 -0.4832 -1.1118 17952TIP3 H224756 1.927 5.799 13.971 -2.2237 -0.0220 1.5875 17953TIP3 OH224757 5.315 5.840 4.550 0.1531 0.5143 -0.2326 17953TIP3 H124758 5.396 5.790 4.560 0.3706 0.5037 -1.7224 17953TIP3 H224759 5.341 5.918 4.501 -0.8664 0.0688 -1.5432 17954TIP3 OH224760 7.585 2.794 2.219 -0.6943 -0.0631 0.3794 17954TIP3 H124761 7.516 2.833 2.165 1.3425 2.4547 -0.6323 17954TIP3 H224762 7.575 2.835 2.304 -1.6689 -1.2706 0.8663 17955TIP3 OH224763 6.820 3.229 4.005 -0.7757 -0.1583 0.3343 17955TIP3 H124764 6.791 3.215 3.915 -0.5954 -0.8222 0.3787 17955TIP3 H224765 6.910 3.197 4.006 -0.7167 0.0138 0.7122 17956TIP3 OH224766 1.759 11.656 3.536 0.2288 -0.1854 0.2773 17956TIP3 H124767 1.833 11.641 3.478 -0.1651 2.6184 -1.0817 17956TIP3 H224768 1.797 11.694 3.615 0.5053 -1.8154 0.9816 17957TIP3 OH224769 5.813 6.975 12.616 -0.0993 0.0896 0.4953 17957TIP3 H124770 5.858 6.989 12.699 -2.1340 0.6667 1.5767 17957TIP3 H224771 5.880 6.938 12.558 1.8896 1.5101 1.7667 17958TIP3 OH224772 1.778 0.732 9.997 -0.9670 -0.3744 0.3462 17958TIP3 H124773 1.851 0.673 10.013 -0.8698 -0.1486 0.7253 17958TIP3 H224774 1.819 0.815 9.971 -1.1076 -0.5862 -0.6021 17959TIP3 OH224775 3.446 5.113 1.438 -0.0745 0.6014 0.3248 17959TIP3 H124776 3.369 5.103 1.383 0.3516 0.0561 -0.1730 17959TIP3 H224777 3.463 5.207 1.438 -0.1321 0.6126 -0.3887 17960TIP3 OH224778 9.940 8.521 14.146 0.2377 0.6120 0.5718 17960TIP3 H124779 9.963 8.602 14.192 -0.1926 0.3072 1.3319 17960TIP3 H224780 10.013 8.461 14.163 1.8520 1.6098 -2.0950 17961TIP3 OH224781 9.298 2.763 0.600 0.1923 0.1623 -0.7491 17961TIP3 H124782 9.332 2.707 0.670 1.1755 2.8147 1.0526 17961TIP3 H224783 9.323 2.719 0.520 1.6033 -1.5730 0.5598 17962TIP3 OH224784 9.106 0.926 4.244 -0.5903 0.0663 -0.1435 17962TIP3 H124785 9.195 0.916 4.211 -0.6678 0.6335 -0.5547 17962TIP3 H224786 9.064 0.985 4.181 -1.3052 -0.3328 -0.0499 17963TIP3 OH224787 7.146 6.154 9.806 -0.1719 -0.1157 0.3194 17963TIP3 H124788 7.233 6.184 9.832 -0.1960 -0.5083 0.8422 17963TIP3 H224789 7.141 6.064 9.836 -1.1461 0.2142 1.2193 17964TIP3 OH224790 4.192 2.234 4.310 0.5936 0.3056 0.0184 17964TIP3 H124791 4.187 2.245 4.405 1.2662 0.1771 0.0689 17964TIP3 H224792 4.105 2.200 4.286 -0.3369 2.3220 0.2971 17965TIP3 OH224793 7.780 9.275 2.058 0.6485 0.1711 0.2892 17965TIP3 H124794 7.748 9.294 1.970 0.0969 -1.3000 0.1344 17965TIP3 H224795 7.864 9.320 2.064 0.1133 1.3090 -0.5387 17966TIP3 OH224796 4.597 9.532 5.503 0.1731 -0.4197 -0.1777 17966TIP3 H124797 4.518 9.500 5.459 -0.1678 0.2134 -0.0416 17966TIP3 H224798 4.588 9.627 5.502 1.4524 -0.2689 -1.1197 17967TIP3 OH224799 1.619 6.908 1.288 -0.6134 -1.0160 0.3915 17967TIP3 H124800 1.590 6.866 1.369 -0.6147 0.2530 1.0628 17967TIP3 H224801 1.544 6.961 1.260 -0.0352 -0.1294 0.4828 17968TIP3 OH224802 6.281 8.818 10.701 0.7738 -0.5584 -0.1253 17968TIP3 H124803 6.198 8.838 10.659 0.6913 -2.6420 -1.0676 17968TIP3 H224804 6.339 8.889 10.675 -0.5275 0.6083 0.0587 17969TIP3 OH224805 6.978 10.312 12.967 0.6485 -0.1821 -0.4104 17969TIP3 H124806 7.004 10.221 12.980 0.5726 -0.2313 -0.6046 17969TIP3 H224807 7.041 10.346 12.903 -0.7766 -0.7881 -2.2242 17970TIP3 OH224808 3.677 7.920 0.641 0.2639 -0.2454 -0.3520 17970TIP3 H124809 3.598 7.902 0.590 -0.9666 0.8164 1.0695 17970TIP3 H224810 3.681 7.849 0.705 -2.0666 1.7924 2.3463 17971TIP3 OH224811 5.871 10.991 13.455 -0.0173 -0.1411 -0.0360 17971TIP3 H124812 5.960 10.966 13.431 -0.8894 -1.1413 -2.5472 17971TIP3 H224813 5.837 10.918 13.506 0.5770 0.2628 0.9658 17972TIP3 OH224814 2.778 0.197 2.048 0.0436 0.3248 -0.0013 17972TIP3 H124815 2.759 0.216 2.139 -2.5030 0.2436 -0.4557 17972TIP3 H224816 2.867 0.232 2.034 0.5883 0.1282 2.5147 17973TIP3 OH224817 5.116 0.109 2.803 0.1048 -0.2677 0.5053 17973TIP3 H124818 5.025 0.140 2.810 0.4830 0.7261 1.2924 17973TIP3 H224819 5.109 0.014 2.813 -0.8788 -0.2315 0.2715 17974TIP3 OH224820 0.204 5.237 5.018 0.6555 -0.0277 0.1113 17974TIP3 H124821 0.155 5.263 4.940 0.8378 0.3231 0.1102 17974TIP3 H224822 0.172 5.149 5.038 0.4958 -0.0601 -0.2673 17975TIP3 OH224823 1.801 2.430 14.509 0.6596 0.2958 0.0660 17975TIP3 H124824 1.777 2.522 14.501 0.1152 0.3485 1.8242 17975TIP3 H224825 1.885 2.431 14.557 -1.1010 -0.1215 3.4753 17976TIP3 OH224826 7.596 10.865 10.679 0.1515 0.3914 0.2510 17976TIP3 H124827 7.568 10.800 10.614 0.3306 0.0955 0.4685 17976TIP3 H224828 7.556 10.835 10.761 -1.9150 1.9423 -0.0906 17977TIP3 OH224829 5.899 5.872 4.230 0.2748 0.5635 -0.6232 17977TIP3 H124830 5.979 5.833 4.266 0.6954 1.9783 0.0580 17977TIP3 H224831 5.836 5.800 4.229 1.4102 -0.4600 -0.7186 17978TIP3 OH224832 10.888 1.427 0.906 -0.1994 0.7776 0.1681 17978TIP3 H124833 10.936 1.398 0.984 -0.6735 -0.0034 0.1785 17978TIP3 H224834 10.833 1.353 0.883 -0.0098 0.9784 -0.9686 17979TIP3 OH224835 0.031 8.421 10.843 -0.1753 0.3560 0.1693 17979TIP3 H124836 0.124 8.400 10.844 0.0961 1.5223 0.1790 17979TIP3 H224837 0.019 8.479 10.769 -0.7317 0.9279 0.6933 17980TIP3 OH224838 9.530 7.006 11.863 0.0236 -0.2781 -0.0862 17980TIP3 H124839 9.487 7.087 11.836 2.2735 1.2572 0.6629 17980TIP3 H224840 9.558 6.965 11.782 -1.5575 -0.6164 -0.4990 17981TIP3 OH224841 7.184 7.941 5.225 -0.0967 -0.5293 -0.8946 17981TIP3 H124842 7.130 7.862 5.221 -0.4919 -0.5546 2.1990 17981TIP3 H224843 7.245 7.925 5.297 0.2681 1.7066 -0.6302 17982TIP3 OH224844 1.012 3.670 10.902 -0.1315 -0.0139 -0.1362 17982TIP3 H124845 1.066 3.737 10.943 -0.1186 -0.5777 0.8085 17982TIP3 H224846 1.049 3.658 10.814 0.2004 0.8145 -0.1113 17983TIP3 OH224847 10.035 3.602 4.776 0.0445 -0.1934 -0.7200 17983TIP3 H124848 10.080 3.518 4.779 2.3003 0.9392 1.2731 17983TIP3 H224849 9.961 3.592 4.835 2.1792 0.0377 2.2360 17984TIP3 OH224850 6.415 7.334 11.724 -0.1439 -0.3045 0.3060 17984TIP3 H124851 6.495 7.365 11.767 1.7337 -2.6921 -1.2309 17984TIP3 H224852 6.401 7.246 11.759 -0.1079 -1.2466 -1.9209 17985TIP3 OH224853 4.616 10.330 0.280 0.9150 -0.0955 -0.3246 17985TIP3 H124854 4.552 10.400 0.273 0.6305 -0.1697 1.3337 17985TIP3 H224855 4.574 10.255 0.237 0.9989 0.5519 -1.6021 17986TIP3 OH224856 0.008 6.952 3.291 0.4521 0.3093 -0.0373 17986TIP3 H124857 12.037 6.948 3.303 0.7175 -0.0505 2.8246 17986TIP3 H224858 0.026 7.043 3.269 -0.4006 1.0628 2.1115 17987TIP3 OH224859 2.982 0.617 2.348 -0.2739 0.3434 -0.3692 17987TIP3 H124860 2.928 0.599 2.271 0.4220 0.9149 -1.0146 17987TIP3 H224861 3.060 0.564 2.335 0.4065 1.3962 -0.7162 17988TIP3 OH224862 2.348 11.144 12.642 -0.1225 -0.2810 -0.5869 17988TIP3 H124863 2.289 11.170 12.714 1.2248 1.3017 0.0176 17988TIP3 H224864 2.296 11.156 12.563 -0.8280 0.4496 -0.0295 17989TIP3 OH224865 0.844 6.573 14.662 0.0018 -0.4144 0.2799 17989TIP3 H124866 0.757 6.613 14.657 0.4552 0.4421 -1.9078 17989TIP3 H224867 0.904 6.647 14.671 0.6062 -0.8760 0.1132 17990TIP3 OH224868 7.341 2.683 10.162 -0.0480 -0.1871 -0.0171 17990TIP3 H124869 7.260 2.653 10.203 0.2690 -0.7343 0.2199 17990TIP3 H224870 7.359 2.618 10.093 0.4560 -0.3594 0.2667 17991TIP3 OH224871 0.207 0.116 2.667 0.1640 0.3461 0.5938 17991TIP3 H124872 0.179 0.189 2.611 0.6659 0.0958 0.0003 17991TIP3 H224873 0.127 0.087 2.710 -0.3957 0.0438 -0.5987 17992TIP3 OH224874 3.091 10.059 1.996 0.6192 0.6121 -0.1317 17992TIP3 H124875 2.999 10.036 1.983 0.8106 -0.6952 0.6639 17992TIP3 H224876 3.090 10.154 2.008 -0.8217 0.4591 1.3678 17993TIP3 OH224877 9.921 2.874 12.440 0.0089 0.2259 0.0124 17993TIP3 H124878 9.961 2.909 12.520 -0.8629 2.4602 -0.4794 17993TIP3 H224879 9.829 2.900 12.446 -0.0953 0.2954 -1.6712 17994TIP3 OH224880 11.456 12.102 3.188 0.0560 -0.1776 -0.0973 17994TIP3 H124881 11.507 12.035 3.233 -2.7664 -1.9537 0.7602 17994TIP3 H224882 11.496 0.061 3.214 1.7888 -1.4062 1.3755 17995TIP3 OH224883 10.179 5.612 2.986 -0.3051 -0.1126 -0.4446 17995TIP3 H124884 10.227 5.687 3.022 -0.0212 0.5452 -2.0980 17995TIP3 H224885 10.200 5.613 2.893 -1.2025 -1.5908 -0.6888 17996TIP3 OH224886 7.292 5.306 11.644 -0.6170 0.0843 -1.0431 17996TIP3 H124887 7.324 5.216 11.638 0.6005 0.2899 1.3212 17996TIP3 H224888 7.217 5.301 11.703 -0.6727 0.5891 -1.0657 17997TIP3 OH224889 6.318 0.747 11.882 0.0375 0.6969 0.3156 17997TIP3 H124890 6.347 0.697 11.958 0.0459 0.5914 0.2414 17997TIP3 H224891 6.302 0.835 11.917 -0.4157 0.5284 0.5369 17998TIP3 OH224892 2.776 1.561 0.612 0.3299 -0.2288 0.0930 17998TIP3 H124893 2.868 1.553 0.635 0.4407 0.0558 -0.2533 17998TIP3 H224894 2.761 1.490 0.550 0.4010 -0.0534 -0.1230 17999TIP3 OH224895 5.772 5.515 2.108 0.5718 -0.8025 -0.3303 17999TIP3 H124896 5.861 5.479 2.102 0.6576 -0.6593 0.0773 17999TIP3 H224897 5.785 5.608 2.129 0.4234 0.0338 -3.4476 18000TIP3 OH224898 2.313 11.622 0.927 0.0760 -0.4784 -0.3417 18000TIP3 H124899 2.276 11.553 0.872 -0.3471 -0.6173 0.1064 18000TIP3 H224900 2.326 11.696 0.868 1.3037 -1.1968 -1.0023 18001TIP3 OH224901 0.393 5.885 12.652 -0.2049 -0.0946 0.2674 18001TIP3 H124902 0.424 5.970 12.683 -0.9595 0.5704 -0.7161 18001TIP3 H224903 0.321 5.906 12.592 -0.1429 -1.4058 -0.3131 18002TIP3 OH224904 6.408 3.767 2.466 0.2006 -0.2651 -0.1762 18002TIP3 H124905 6.443 3.794 2.551 1.4270 -2.0104 -0.0705 18002TIP3 H224906 6.315 3.787 2.471 -0.0647 -1.7279 2.1927 18003TIP3 OH224907 7.325 5.509 11.866 -0.0350 -0.0579 -0.3036 18003TIP3 H124908 7.351 5.452 11.794 -0.0465 -0.2913 -0.1248 18003TIP3 H224909 7.383 5.585 11.858 0.3733 -0.3505 -0.2088 18004TIP3 OH224910 10.509 4.053 4.236 0.0548 1.1902 0.2629 18004TIP3 H124911 10.490 4.123 4.173 0.5830 1.8657 0.8333 18004TIP3 H224912 10.547 4.098 4.311 3.3986 0.0351 -0.5765 18005TIP3 OH224913 5.293 4.296 14.586 -0.3041 0.2486 -0.9773 18005TIP3 H124914 5.253 4.241 14.519 -0.4594 -1.5821 0.5585 18005TIP3 H224915 5.230 4.296 14.658 -1.0608 3.7590 -1.4037 18006TIP3 OH224916 4.354 11.128 2.932 0.6399 0.2935 -0.1478 18006TIP3 H124917 4.269 11.149 2.969 0.1099 1.6551 -1.9731 18006TIP3 H224918 4.398 11.076 2.999 -1.0473 0.8237 1.4363 18007TIP3 OH224919 7.338 1.563 12.602 -0.4223 0.0550 0.0830 18007TIP3 H124920 7.382 1.480 12.579 0.2004 0.2642 0.4979 18007TIP3 H224921 7.377 1.627 12.543 -0.7258 0.1080 -0.0635 18008TIP3 OH224922 9.490 2.321 14.416 0.7646 0.1213 -0.0843 18008TIP3 H124923 9.472 2.414 14.426 -0.0419 -0.1062 0.7773 18008TIP3 H224924 9.505 2.308 14.323 1.2129 1.1639 -0.1628 18009TIP3 OH224925 7.550 5.830 12.063 -0.4895 0.4772 0.3613 18009TIP3 H124926 7.543 5.767 12.134 -1.0368 1.3523 1.1039 18009TIP3 H224927 7.630 5.806 12.017 -0.6860 -0.7486 0.6247 18010TIP3 OH224928 11.559 4.080 11.506 -0.6754 0.0973 -0.1053 18010TIP3 H124929 11.497 4.007 11.514 0.9142 -1.2964 -0.0262 18010TIP3 H224930 11.515 4.143 11.449 -2.4718 -0.4954 0.5660 18011TIP3 OH224931 1.678 8.551 0.200 0.0609 -0.2809 0.0036 18011TIP3 H124932 1.675 8.458 0.221 1.2641 -0.1092 1.0358 18011TIP3 H224933 1.758 8.562 0.149 -0.1291 0.1862 -0.2047 18012TIP3 OH224934 5.095 7.754 5.508 -0.3800 1.0300 -0.4543 18012TIP3 H124935 5.165 7.689 5.501 -0.3070 0.7589 2.0089 18012TIP3 H224936 5.015 7.702 5.523 -0.5985 1.4576 -0.1260 18013TIP3 OH224937 11.246 1.736 11.085 0.0958 -0.2699 -0.0116 18013TIP3 H124938 11.236 1.802 11.017 -2.5516 0.0352 0.5667 18013TIP3 H224939 11.222 1.782 11.166 1.3847 -1.1108 0.8850 18014TIP3 OH224940 5.301 1.813 0.066 -0.0709 0.6219 -0.1127 18014TIP3 H124941 5.320 1.727 0.104 0.3890 1.1034 0.7717 18014TIP3 H224942 5.377 1.833 0.013 -0.0482 0.6095 -0.0843 18015TIP3 OH224943 5.093 9.777 3.864 -0.1591 -0.1649 -0.1219 18015TIP3 H124944 5.001 9.787 3.840 0.6139 0.9583 -2.9982 18015TIP3 H224945 5.131 9.728 3.792 1.3383 -1.6033 1.5538 18016TIP3 OH224946 4.132 0.239 5.994 -0.6903 -0.1014 -0.3870 18016TIP3 H124947 4.172 0.313 6.040 0.1806 0.7804 -2.4647 18016TIP3 H224948 4.071 0.279 5.932 -0.0756 -1.0888 -1.6753 18017TIP3 OH224949 10.094 2.680 2.566 -0.4874 0.5094 0.1074 18017TIP3 H124950 10.150 2.673 2.488 -1.3847 2.3582 -0.7440 18017TIP3 H224951 10.012 2.639 2.540 -0.1069 -0.7875 0.8384 18018TIP3 OH224952 1.830 6.652 14.050 0.0468 0.2684 0.0387 18018TIP3 H124953 1.859 6.741 14.033 1.6695 -0.7659 -3.4706 18018TIP3 H224954 1.906 6.607 14.086 0.0270 -0.2962 -0.6032 18019TIP3 OH224955 0.012 3.538 1.070 0.0931 -0.0740 -1.0121 18019TIP3 H124956 0.065 3.612 1.100 -2.0347 1.2063 -0.2016 18019TIP3 H224957 0.002 3.554 0.976 0.2130 0.3001 -0.9663 18020TIP3 OH224958 3.663 8.156 13.211 -0.0267 -0.0433 0.5047 18020TIP3 H124959 3.677 8.073 13.257 1.4620 -0.3873 -0.4877 18020TIP3 H224960 3.729 8.215 13.248 -0.4046 0.3902 0.4891 18021TIP3 OH224961 7.971 3.250 13.798 -0.1722 -0.0488 -0.0662 18021TIP3 H124962 7.971 3.340 13.830 -1.3530 -0.0655 0.0336 18021TIP3 H224963 8.035 3.250 13.727 1.0871 0.4420 1.0340 18022TIP3 OH224964 7.155 7.925 12.753 0.4636 -0.4611 -0.0117 18022TIP3 H124965 7.114 7.900 12.836 -0.6356 -0.6295 -0.5747 18022TIP3 H224966 7.219 7.992 12.776 -2.6479 2.5802 0.5760 18023TIP3 OH224967 7.909 7.964 1.346 -0.2061 -0.1907 -0.2040 18023TIP3 H124968 7.973 7.897 1.323 -0.2833 -0.3663 0.0754 18023TIP3 H224969 7.841 7.916 1.394 -0.9134 -0.1412 -1.1251 18024TIP3 OH224970 7.654 6.200 14.596 0.2489 -0.0386 0.0693 18024TIP3 H124971 7.723 6.213 14.662 0.2408 1.1797 -0.1488 18024TIP3 H224972 7.592 6.271 14.611 0.0260 0.0099 -0.9856 18025TIP3 OH224973 11.658 0.263 13.954 0.2237 -0.6470 -0.4956 18025TIP3 H124974 11.733 0.302 14.000 0.3215 0.8247 -1.8318 18025TIP3 H224975 11.603 0.228 14.024 1.5312 -0.6408 0.5915 18026TIP3 OH224976 7.116 10.341 13.319 -0.1602 0.0116 0.0312 18026TIP3 H124977 7.171 10.350 13.397 0.3675 -1.9222 -0.0593 18026TIP3 H224978 7.093 10.248 13.317 2.3046 -0.7396 -3.6926 18027TIP3 OH224979 3.466 0.914 13.827 -0.5270 0.8613 0.0965 18027TIP3 H124980 3.447 1.000 13.866 -1.0083 0.9264 -0.2797 18027TIP3 H224981 3.560 0.902 13.844 -0.3904 1.5856 -0.0839 18028TIP3 OH224982 6.465 1.453 10.959 -0.6005 -0.0570 -0.1737 18028TIP3 H124983 6.540 1.395 10.949 0.6305 1.3113 0.7103 18028TIP3 H224984 6.400 1.401 11.005 1.2741 -0.1536 2.5674 18029TIP3 OH224985 7.098 1.018 12.055 0.1766 -0.5618 0.0084 18029TIP3 H124986 7.003 1.016 12.044 0.2563 1.2265 -1.5879 18029TIP3 H224987 7.113 1.095 12.110 0.7902 0.7832 -1.9293 18030TIP3 OH224988 11.670 4.914 4.641 0.6042 0.1361 0.1218 18030TIP3 H124989 11.614 4.841 4.617 -0.2833 0.3228 1.4928 18030TIP3 H224990 11.655 4.926 4.735 2.5787 0.5022 0.4384 18031TIP3 OH224991 11.747 10.805 10.337 0.0346 -0.3508 -0.3514 18031TIP3 H124992 11.779 10.846 10.256 -0.7096 -1.0997 -1.0591 18031TIP3 H224993 11.694 10.872 10.378 -0.5384 -0.3277 -1.0988 18032TIP3 OH224994 9.505 11.906 13.054 -0.1725 -0.1803 0.1773 18032TIP3 H124995 9.509 12.001 13.041 -0.1185 -0.2013 0.0374 18032TIP3 H224996 9.591 11.874 13.028 0.5933 -0.0245 2.3728 18033TIP3 OH224997 10.800 2.676 3.464 0.1882 -0.2356 -0.5675 18033TIP3 H124998 10.726 2.729 3.495 -1.3464 -2.2895 -0.4827 18033TIP3 H224999 10.875 2.735 3.469 0.0687 0.1242 6.1437 18034TIP3 OH225000 7.402 2.114 14.734 -1.0439 -0.4745 0.6712 18034TIP3 H125001 7.329 2.081 14.681 -0.6721 0.6729 -0.6061 18034TIP3 H225002 7.479 2.070 14.699 -0.9600 -0.7133 1.1560 18035TIP3 OH225003 7.547 0.343 4.279 0.2032 0.3664 -0.2506 18035TIP3 H125004 7.531 0.286 4.204 -1.3837 0.0088 0.3073 18035TIP3 H225005 7.492 0.307 4.349 1.7345 0.6022 1.1445 18036TIP3 OH225006 3.817 3.552 1.786 0.0456 0.4121 -0.4293 18036TIP3 H125007 3.742 3.573 1.840 0.7560 0.6806 0.4716 18036TIP3 H225008 3.887 3.608 1.819 0.6761 0.0830 -1.1757 18037TIP3 OH225009 1.745 3.662 15.266 0.0192 -0.4735 0.0215 18037TIP3 H125010 1.729 3.629 15.178 1.1024 -3.4067 0.8143 18037TIP3 H225011 1.673 3.629 15.318 0.0015 0.2670 0.4840 18038TIP3 OH225012 6.972 10.734 2.950 0.0483 -0.2556 0.4780 18038TIP3 H125013 6.947 10.754 2.860 1.0666 -1.0476 0.0011 18038TIP3 H225014 7.068 10.734 2.949 0.1125 1.0991 1.8809 18039TIP3 OH225015 0.698 8.249 12.248 0.0094 -0.2746 -0.1939 18039TIP3 H125016 0.757 8.197 12.302 -0.0243 -0.9292 -0.7676 18039TIP3 H225017 0.748 8.267 12.168 0.0214 0.5898 -0.0016 18040TIP3 OH225018 7.917 2.412 3.771 0.4500 -0.1293 -0.1462 18040TIP3 H125019 7.898 2.469 3.845 -0.9298 -0.1576 -0.4575 18040TIP3 H225020 7.970 2.465 3.712 -1.7181 1.2685 -0.9500 18041TIP3 OH225021 10.516 3.553 10.840 -0.8281 0.3298 -0.0522 18041TIP3 H125022 10.610 3.568 10.827 -0.7679 -1.4787 -2.5455 18041TIP3 H225023 10.479 3.640 10.850 0.7380 1.3776 -2.4259 18042TIP3 OH225024 8.716 3.614 12.644 0.0562 0.4090 1.0942 18042TIP3 H125025 8.784 3.668 12.683 -0.6031 1.4275 0.8728 18042TIP3 H225026 8.638 3.632 12.697 -0.7437 1.4725 -0.3729 18043TIP3 OH225027 8.930 1.514 2.380 -0.4117 0.4739 -0.1367 18043TIP3 H125028 9.008 1.465 2.353 1.2458 2.7507 0.2698 18043TIP3 H225029 8.875 1.515 2.302 0.2363 -0.6261 -0.6413 18044TIP3 OH225030 4.145 2.605 3.267 0.5450 -0.0180 -0.3440 18044TIP3 H125031 4.075 2.669 3.255 0.3620 -0.1179 0.1803 18044TIP3 H225032 4.135 2.574 3.357 -1.2398 -2.9723 -1.3887 18045TIP3 OH225033 4.982 11.794 4.544 0.4509 0.3405 0.0789 18045TIP3 H125034 4.972 11.801 4.639 -0.0857 -1.3898 0.1965 18045TIP3 H225035 4.893 11.779 4.512 0.6738 0.5707 -0.6697 18046TIP3 OH225036 3.595 8.894 14.005 -0.0225 -0.5827 -0.0345 18046TIP3 H125037 3.546 8.910 14.086 -1.3820 0.4514 -0.9990 18046TIP3 H225038 3.527 8.883 13.939 1.0224 1.3315 -1.5235 18047TIP3 OH225039 2.687 9.295 11.703 -0.4708 -0.0360 -0.2765 18047TIP3 H125040 2.671 9.273 11.795 0.6344 -0.6371 -0.2166 18047TIP3 H225041 2.773 9.336 11.702 -0.5201 0.0720 -1.0369 18048TIP3 OH225042 1.570 11.005 11.342 -0.1655 -0.2243 -0.0352 18048TIP3 H125043 1.558 11.035 11.432 -0.6246 -2.4329 0.7197 18048TIP3 H225044 1.554 10.910 11.347 0.6132 -0.5265 -2.2932 18049TIP3 OH225045 5.652 0.282 8.529 -0.1090 0.0177 0.1749 18049TIP3 H125046 5.639 0.375 8.550 -0.3147 0.5487 -2.1101 18049TIP3 H225047 5.654 0.239 8.615 -0.6179 2.0328 1.2697 18050TIP3 OH225048 10.029 5.778 3.167 0.3831 -0.3773 0.0496 18050TIP3 H125049 10.011 5.728 3.088 0.4436 1.6838 -1.3572 18050TIP3 H225050 9.973 5.739 3.234 -1.7613 -0.4736 -1.6875 18051TIP3 OH225051 9.300 2.829 3.045 -0.1132 0.2011 -0.3519 18051TIP3 H125052 9.382 2.814 2.997 0.1712 0.0598 0.1683 18051TIP3 H225053 9.317 2.794 3.132 -0.8717 -0.1967 -0.3573 18052TIP3 OH225054 0.972 5.418 10.817 0.1930 -0.4235 0.0019 18052TIP3 H125055 0.931 5.424 10.731 -1.8408 1.1078 0.9885 18052TIP3 H225056 0.902 5.437 10.879 1.6160 -1.3308 2.0250 18053TIP3 OH225057 11.887 12.106 11.685 0.1871 0.1822 -0.1072 18053TIP3 H125058 11.883 12.098 11.590 1.0824 0.5832 -0.1975 18053TIP3 H225059 11.889 0.077 11.701 2.0275 0.1369 0.1738 18054TIP3 OH225060 6.358 10.191 12.979 -0.1625 0.2841 0.5345 18054TIP3 H125061 6.433 10.145 12.943 -0.7313 -0.8258 0.7431 18054TIP3 H225062 6.376 10.198 13.072 -0.3234 -0.0029 0.5884 18055TIP3 OH225063 7.926 1.992 10.631 0.3758 0.0912 0.0244 18055TIP3 H125064 7.867 1.921 10.657 -0.2684 0.2434 -0.9381 18055TIP3 H225065 7.891 2.070 10.675 0.5101 -0.0123 0.3161 18056TIP3 OH225066 11.454 7.676 4.850 -0.1064 -0.0642 0.4189 18056TIP3 H125067 11.489 7.604 4.799 -1.6203 -0.1670 -0.5161 18056TIP3 H225068 11.458 7.645 4.941 0.6788 -0.6918 0.1810 18057TIP3 OH225069 4.617 3.980 10.743 -0.1422 -0.2842 -0.1027 18057TIP3 H125070 4.610 3.929 10.823 1.9252 -0.8154 -0.2024 18057TIP3 H225071 4.624 3.915 10.673 -1.3609 0.1726 -0.6825 18058TIP3 OH225072 7.604 9.894 2.066 0.2108 -0.0014 0.0263 18058TIP3 H125073 7.526 9.841 2.049 0.3625 -0.2487 0.0963 18058TIP3 H225074 7.660 9.880 1.989 -0.4142 1.3008 -0.7097 18059TIP3 OH225075 3.724 8.261 5.669 -0.3934 -0.2219 0.3933 18059TIP3 H125076 3.760 8.330 5.724 1.3520 -1.2209 0.5905 18059TIP3 H225077 3.716 8.185 5.727 -2.2168 -0.2460 0.1694 18060TIP3 OH225078 0.153 1.014 12.325 0.1430 -0.0318 0.2209 18060TIP3 H125079 0.192 0.928 12.342 -0.8228 -0.7554 -0.9790 18060TIP3 H225080 0.059 0.996 12.318 0.1163 0.6319 -2.4698 18061TIP3 OH225081 10.026 1.694 15.216 0.3182 0.3535 -0.1120 18061TIP3 H125082 10.036 1.663 15.306 -1.0155 -0.6158 -0.2689 18061TIP3 H225083 10.070 1.628 15.163 0.0458 0.2745 -0.2438 18062TIP3 OH225084 4.227 9.839 15.454 0.9470 0.2823 0.1393 18062TIP3 H125085 4.178 9.813 0.071 -1.2846 0.1282 -1.2354 18062TIP3 H225086 4.282 9.764 15.433 -1.5307 -1.3748 -0.7739 18063TIP3 OH225087 7.638 2.269 14.193 -0.4055 -0.0448 0.0525 18063TIP3 H125088 7.665 2.177 14.192 -1.6890 -0.4743 -2.2103 18063TIP3 H225089 7.549 2.267 14.229 -0.0508 0.4848 1.0023 18064TIP3 OH225090 7.042 0.481 12.869 0.2577 -0.2891 -0.2415 18064TIP3 H125091 7.107 0.525 12.924 -1.5019 2.2937 -0.0429 18064TIP3 H225092 7.041 0.532 12.788 -0.7976 -0.9133 -0.6385 18065TIP3 OH225093 11.472 10.408 9.295 -0.1718 0.5366 0.7140 18065TIP3 H125094 11.564 10.425 9.318 0.5637 -2.5299 0.4795 18065TIP3 H225095 11.475 10.327 9.244 -2.9338 1.0273 -0.3861 18066TIP3 OH225096 1.501 3.651 3.734 -0.1066 -0.3347 -0.4009 18066TIP3 H125097 1.507 3.567 3.779 1.3744 -1.2561 -2.1780 18066TIP3 H225098 1.494 3.628 3.641 -0.4255 1.4990 -0.8669 18067TIP3 OH225099 5.674 7.529 13.409 -0.2640 0.0906 -0.2079 18067TIP3 H125100 5.751 7.583 13.425 -0.6098 0.0324 2.0343 18067TIP3 H225101 5.621 7.539 13.488 -1.4775 -1.6614 -0.7352 18068TIP3 OH225102 3.476 10.038 4.107 0.3389 -0.2017 0.3935 18068TIP3 H125103 3.389 10.031 4.066 -0.1024 0.3530 1.2142 18068TIP3 H225104 3.475 9.972 4.176 2.0576 -3.0792 -2.0755 18069TIP3 OH225105 4.999 1.259 0.136 -0.5227 0.4687 0.1281 18069TIP3 H125106 4.996 1.349 0.103 -1.2070 -0.0475 -1.3454 18069TIP3 H225107 5.035 1.267 0.224 2.5647 1.8596 -1.0998 18070TIP3 OH225108 1.797 10.831 9.726 0.6128 -0.2723 0.0432 18070TIP3 H125109 1.884 10.840 9.686 0.0915 0.4615 -0.9786 18070TIP3 H225110 1.771 10.921 9.748 -0.8699 -0.1351 -1.9127 18071TIP3 OH225111 5.824 10.541 1.893 -0.1697 -0.2266 -0.4307 18071TIP3 H125112 5.852 10.479 1.826 -1.0806 -0.5112 -0.5633 18071TIP3 H225113 5.834 10.493 1.976 -2.9864 -1.4156 -0.6859 18072TIP3 OH225114 9.994 4.930 2.589 -0.4257 -0.4007 -0.0208 18072TIP3 H125115 9.995 5.025 2.602 -1.4802 -0.5937 1.7212 18072TIP3 H225116 10.060 4.915 2.521 0.3663 1.4845 0.2575 18073TIP3 OH225117 9.984 3.595 12.785 -0.0661 -0.0105 -0.4788 18073TIP3 H125118 10.060 3.644 12.751 -0.2712 2.1641 1.9123 18073TIP3 H225119 10.021 3.513 12.818 0.9849 0.3383 -0.7435 18074TIP3 OH225120 9.017 2.693 3.561 -0.0320 0.2356 -0.5243 18074TIP3 H125121 9.023 2.618 3.503 -0.6967 0.4239 -0.8385 18074TIP3 H225122 8.990 2.765 3.505 -0.4496 0.4727 -0.0300 18075TIP3 OH225123 1.006 7.617 10.515 -0.3708 0.3650 1.0173 18075TIP3 H125124 1.009 7.705 10.552 1.2931 0.8871 -0.2449 18075TIP3 H225125 0.976 7.630 10.425 1.2285 -0.1418 0.3699 18076TIP3 OH225126 11.235 2.117 5.216 0.2228 -0.1701 0.0807 18076TIP3 H125127 11.252 2.199 5.171 0.5734 -0.3566 -0.1319 18076TIP3 H225128 11.321 2.086 5.243 -0.0573 0.4161 1.7410 18077TIP3 OH225129 8.766 9.141 11.613 -0.0809 0.0247 0.4048 18077TIP3 H125130 8.690 9.089 11.586 -0.5515 0.3462 1.1008 18077TIP3 H225131 8.833 9.076 11.634 -0.1569 -0.2615 -0.1994 18078TIP3 OH225132 1.477 11.411 10.087 0.3655 -0.2575 0.1708 18078TIP3 H125133 1.409 11.352 10.056 -0.9350 2.0736 -1.8155 18078TIP3 H225134 1.431 11.494 10.104 2.0428 0.2435 2.9949 18079TIP3 OH225135 1.405 6.627 15.396 -0.4304 0.7851 -0.1887 18079TIP3 H125136 1.315 6.654 15.377 -0.9549 -0.1300 0.8671 18079TIP3 H225137 1.420 6.654 0.025 0.0605 0.2259 -0.0927 18080TIP3 OH225138 2.948 3.375 2.352 0.7003 0.1630 -0.3090 18080TIP3 H125139 2.934 3.286 2.318 1.2920 -0.2400 0.4623 18080TIP3 H225140 2.962 3.362 2.446 -3.3397 1.4524 0.6502 18081TIP3 OH225141 11.447 9.998 4.853 -0.5422 -0.0243 0.5360 18081TIP3 H125142 11.481 9.936 4.917 1.0928 1.7454 1.4930 18081TIP3 H225143 11.477 9.963 4.769 -0.7373 -1.1718 0.9249 18082TIP3 OH225144 8.980 7.038 13.269 0.1130 0.6907 -0.1939 18082TIP3 H125145 8.901 6.987 13.253 2.2393 -3.5633 1.3459 18082TIP3 H225146 9.016 7.054 13.182 -0.5460 -0.7119 -0.7520 18083TIP3 OH225147 11.483 9.618 9.800 -0.0648 0.0736 0.4978 18083TIP3 H125148 11.444 9.584 9.720 0.6120 -2.4953 1.1696 18083TIP3 H225149 11.520 9.703 9.775 -2.2533 0.6119 -1.1734 18084TIP3 OH225150 11.025 9.037 11.797 0.0443 -0.8258 0.3462 18084TIP3 H125151 11.042 9.129 11.820 -1.3653 -0.2512 -0.7507 18084TIP3 H225152 11.105 9.007 11.755 0.9968 -0.5169 1.8636 18085TIP3 OH225153 10.896 9.422 2.517 -0.6054 -0.0236 0.0267 18085TIP3 H125154 10.844 9.418 2.438 0.7635 0.7234 -0.9657 18085TIP3 H225155 10.855 9.491 2.570 0.3203 1.7788 -1.5000 18086TIP3 OH225156 11.646 3.546 10.250 0.3291 -0.0597 0.8246 18086TIP3 H125157 11.585 3.577 10.182 0.3144 -0.8974 0.4410 18086TIP3 H225158 11.602 3.470 10.287 1.0332 -0.5139 0.7225 18087TIP3 OH225159 2.081 0.855 14.516 0.3234 0.7780 0.0120 18087TIP3 H125160 2.132 0.817 14.445 0.8206 -0.1601 0.8386 18087TIP3 H225161 1.991 0.857 14.484 0.2461 -1.2895 -0.0083 18088TIP3 OH225162 7.297 11.837 14.104 0.0139 0.1995 0.2772 18088TIP3 H125163 7.364 11.821 14.171 -1.8453 0.4512 2.3114 18088TIP3 H225164 7.281 11.752 14.065 -0.4001 -0.4245 1.7304 18089TIP3 OH225165 7.502 11.802 10.286 0.1508 -0.0730 0.4424 18089TIP3 H125166 7.433 11.868 10.275 -0.8723 -0.8113 1.9890 18089TIP3 H225167 7.463 11.721 10.252 1.3839 0.0674 -1.4146 18090TIP3 OH225168 10.577 11.358 5.418 -0.2697 0.1606 0.2072 18090TIP3 H125169 10.518 11.373 5.492 -1.1133 -0.5252 -0.3036 18090TIP3 H225170 10.522 11.370 5.340 -0.1617 -2.0441 -0.2661 18091TIP3 OH225171 12.096 8.427 0.586 -0.1796 0.5364 -0.3424 18091TIP3 H125172 12.004 8.442 0.566 -0.7197 -0.4469 1.1935 18091TIP3 H225173 12.097 8.404 0.679 1.6473 0.7155 -0.2659 18092TIP3 OH225174 4.533 10.222 12.165 0.0035 0.2045 0.0190 18092TIP3 H125175 4.587 10.231 12.086 0.8333 1.1374 0.6677 18092TIP3 H225176 4.569 10.145 12.209 -0.2034 -0.0832 -0.3111 18093TIP3 OH225177 11.751 11.016 11.302 0.0572 -1.0163 0.2714 18093TIP3 H125178 11.812 11.086 11.324 3.1159 -2.8127 -1.6841 18093TIP3 H225179 11.697 11.053 11.232 1.1991 -0.3883 -0.3072 18094TIP3 OH225180 6.579 9.103 0.346 0.6335 0.6352 0.2887 18094TIP3 H125181 6.536 9.072 0.266 -2.9582 0.7573 1.9634 18094TIP3 H225182 6.595 9.196 0.330 0.5693 0.5213 -0.4994 18095TIP3 OH225183 7.175 12.057 9.771 -0.1207 -0.1082 0.1767 18095TIP3 H125184 7.118 11.981 9.786 0.2563 -0.2341 1.0535 18095TIP3 H225185 7.240 12.025 9.708 -0.4769 -0.2400 -0.1313 18096TIP3 OH225186 3.007 4.031 12.675 -0.4405 0.4562 0.2229 18096TIP3 H125187 3.099 4.025 12.697 -0.9055 -3.4214 1.8615 18096TIP3 H225188 3.004 4.011 12.581 0.3663 -0.0237 0.2873 18097TIP3 OH225189 6.427 6.212 12.860 0.2056 0.3089 0.0976 18097TIP3 H125190 6.522 6.222 12.867 0.1399 0.7379 0.3806 18097TIP3 H225191 6.414 6.163 12.779 0.6878 -0.0320 0.2186 18098TIP3 OH225192 10.843 4.994 2.922 0.1980 -0.2662 -0.2590 18098TIP3 H125193 10.788 5.033 2.989 -0.6449 -1.4566 -0.2373 18098TIP3 H225194 10.923 4.968 2.968 0.2194 0.2202 -0.0189 18099TIP3 OH225195 10.664 2.421 2.788 0.1100 -0.2319 -0.0769 18099TIP3 H125196 10.678 2.499 2.735 -0.2778 0.3725 0.6936 18099TIP3 H225197 10.742 2.416 2.844 -0.6903 0.6506 1.1482 18100TIP3 OH225198 1.754 3.769 5.862 0.5725 -0.0968 0.4698 18100TIP3 H125199 1.727 3.709 5.933 -0.1535 1.2722 1.3957 18100TIP3 H225200 1.671 3.806 5.831 0.9394 -0.2637 -0.7516 18101TIP3 OH225201 9.062 8.048 13.844 0.1875 -0.1400 -0.5690 18101TIP3 H125202 9.048 7.953 13.847 0.8034 -0.2520 -0.9910 18101TIP3 H225203 9.088 8.071 13.933 0.5774 -0.4637 -0.5933 18102TIP3 OH225204 6.302 7.357 14.655 -0.0322 0.1877 -0.9898 18102TIP3 H125205 6.344 7.387 14.736 0.5589 -2.1067 -0.3969 18102TIP3 H225206 6.230 7.420 14.642 0.3372 1.0786 0.8649 18103TIP3 OH225207 11.060 5.479 1.438 -0.1712 -0.1533 -0.3764 18103TIP3 H125208 11.155 5.470 1.427 0.0468 0.9177 0.4392 18103TIP3 H225209 11.033 5.402 1.487 0.6575 0.5716 1.3036 18104TIP3 OH225210 7.825 5.161 1.125 -0.2942 -0.1729 -0.2447 18104TIP3 H125211 7.899 5.117 1.085 -0.3381 -1.6666 1.1738 18104TIP3 H225212 7.814 5.242 1.076 1.0165 -0.8635 -1.7343 18105TIP3 OH225213 5.252 10.270 10.623 0.5868 0.2536 -0.1126 18105TIP3 H125214 5.173 10.218 10.606 -1.2921 2.7016 0.4855 18105TIP3 H225215 5.274 10.308 10.539 -0.6551 1.7927 0.2040 18106TIP3 OH225216 7.530 11.359 15.312 0.2549 -0.2254 -0.7633 18106TIP3 H125217 7.447 11.406 15.322 -0.2723 -1.1351 -0.6529 18106TIP3 H225218 7.548 11.324 15.399 0.9890 0.3419 -0.6900 18107TIP3 OH225219 2.827 11.209 10.469 0.0366 -0.1820 0.3154 18107TIP3 H125220 2.786 11.182 10.387 0.3256 2.9882 -1.0215 18107TIP3 H225221 2.760 11.263 10.512 0.7794 0.2490 0.9526 18108TIP3 OH225222 5.682 9.737 1.771 0.0018 0.3635 0.1031 18108TIP3 H125223 5.661 9.654 1.726 -0.8881 1.1119 -0.9207 18108TIP3 H225224 5.775 9.729 1.793 -0.4402 -1.5926 1.5583 18109TIP3 OH225225 11.918 0.440 1.976 -0.2801 -0.3348 0.0386 18109TIP3 H125226 11.986 0.507 1.989 -0.8051 0.2022 0.0600 18109TIP3 H225227 11.954 0.361 2.016 -0.4436 0.4151 1.7747 18110TIP3 OH225228 4.280 4.766 2.449 -0.0576 -0.4071 -0.1981 18110TIP3 H125229 4.308 4.800 2.364 -0.9113 -1.9248 -1.1314 18110TIP3 H225230 4.184 4.765 2.444 -0.0919 -1.6669 0.2683 18111TIP3 OH225231 7.368 5.221 0.819 0.1210 0.2632 0.0289 18111TIP3 H125232 7.415 5.139 0.838 -0.3071 0.2344 1.0006 18111TIP3 H225233 7.380 5.234 0.725 0.3525 -0.8185 -0.1014 18112TIP3 OH225234 11.001 0.131 14.143 -0.2938 0.0015 0.5190 18112TIP3 H125235 11.008 0.155 14.051 1.1999 -0.3514 0.5187 18112TIP3 H225236 10.962 0.208 14.185 1.1821 1.1117 -0.0481 18113TIP3 OH225237 9.102 9.693 2.562 -0.2443 0.2487 0.3557 18113TIP3 H125238 9.125 9.641 2.485 0.1004 1.4265 -0.3606 18113TIP3 H225239 9.143 9.647 2.635 0.2231 -0.3765 -0.2850 18114TIP3 OH225240 11.800 3.827 12.226 -0.0721 -0.6063 0.5546 18114TIP3 H125241 11.782 3.915 12.195 -0.1619 0.7961 4.0880 18114TIP3 H225242 11.876 3.799 12.177 -0.0669 1.4282 -0.6987 18115TIP3 OH225243 10.143 4.637 3.173 -0.4575 0.0077 -0.3124 18115TIP3 H125244 10.159 4.727 3.201 -2.5140 0.1176 0.6820 18115TIP3 H225245 10.054 4.618 3.202 -0.8051 -1.7018 -2.2218 18116TIP3 OH225246 9.420 5.152 3.956 0.4319 -0.1052 0.4024 18116TIP3 H125247 9.461 5.236 3.976 1.1637 -0.5696 0.9203 18116TIP3 H225248 9.328 5.173 3.940 0.6103 0.7922 0.4999 18117TIP3 OH225249 11.695 10.899 11.656 0.0232 0.7800 -0.6529 18117TIP3 H125250 11.682 10.826 11.716 1.3527 0.2557 -0.9744 18117TIP3 H225251 11.722 10.857 11.574 2.9401 1.6808 -0.2537 18118TIP3 OH225252 4.447 7.593 14.265 -0.3760 -0.2495 0.1494 18118TIP3 H125253 4.365 7.543 14.268 -0.7316 0.3789 0.9992 18118TIP3 H225254 4.453 7.636 14.350 0.0136 1.0235 -0.4989 18119TIP3 OH225255 5.380 2.196 11.823 -0.0683 0.3741 0.1070 18119TIP3 H125256 5.466 2.212 11.783 -0.1096 0.1804 -0.0574 18119TIP3 H225257 5.397 2.131 11.891 -0.2656 -0.4704 -0.6359 18120TIP3 OH225258 5.133 10.894 2.934 -0.2258 -0.2557 -0.2737 18120TIP3 H125259 5.053 10.907 2.984 -0.1525 -0.2243 -0.1639 18120TIP3 H225260 5.196 10.955 2.973 -0.3607 0.2546 -0.8442 18121TIP3 OH225261 5.883 4.760 4.428 -0.9105 0.2831 0.7862 18121TIP3 H125262 5.835 4.681 4.454 -0.6968 -1.0984 -2.5940 18121TIP3 H225263 5.817 4.829 4.426 -2.4064 -1.0937 -1.5972 18122TIP3 OH225264 3.528 0.258 15.455 0.1457 -0.6735 -0.2346 18122TIP3 H125265 3.475 0.338 15.455 0.3735 -0.4595 1.9967 18122TIP3 H225266 3.613 0.287 15.420 -0.5382 -0.5582 -1.8732 18123TIP3 OH225267 10.052 11.848 4.254 -0.1331 0.3818 -0.1696 18123TIP3 H125268 10.035 11.777 4.316 -2.1411 0.9057 -0.0853 18123TIP3 H225269 10.088 11.804 4.177 -1.2843 -0.7284 -0.0919 18124TIP3 OH225270 6.857 0.135 12.215 -0.3025 0.3315 0.2615 18124TIP3 H125271 6.804 0.165 12.141 1.4259 2.7466 -0.1084 18124TIP3 H225272 6.890 0.049 12.188 -2.5682 -0.4755 -0.1766 18125TIP3 OH225273 10.857 5.564 10.967 -0.1222 -0.0018 0.4796 18125TIP3 H125274 10.761 5.569 10.966 -0.0816 3.9568 1.2473 18125TIP3 H225275 10.878 5.493 10.906 -3.4794 0.1283 -1.0469 18126TIP3 OH225276 10.351 1.580 3.640 0.0784 0.2577 -0.6246 18126TIP3 H125277 10.384 1.491 3.652 1.5602 0.8852 0.1801 18126TIP3 H225278 10.306 1.578 3.556 -1.7683 -1.7705 0.3152 18127TIP3 OH225279 5.841 1.511 2.780 -0.6126 -0.4019 0.1154 18127TIP3 H125280 5.827 1.602 2.752 0.3773 -0.7586 -1.6505 18127TIP3 H225281 5.784 1.460 2.723 1.2605 -1.1397 -1.1459 18128TIP3 OH225282 3.767 11.884 4.802 0.7409 -0.3118 0.3753 18128TIP3 H125283 3.775 11.857 4.894 0.2282 -1.0001 0.2177 18128TIP3 H225284 3.826 11.826 4.754 0.4532 -0.4403 0.1749 18129TIP3 OH225285 4.290 5.961 11.514 -0.0976 -0.6088 -0.3421 18129TIP3 H125286 4.233 5.914 11.455 1.1737 0.2128 -2.3263 18129TIP3 H225287 4.246 6.045 11.529 0.7750 0.2552 -2.3255 18130TIP3 OH225288 7.651 3.277 13.042 0.5124 0.4622 0.2913 18130TIP3 H125289 7.687 3.365 13.057 0.0596 0.4551 1.5352 18130TIP3 H225290 7.562 3.281 13.076 1.0667 -0.9648 2.1171 18131TIP3 OH225291 1.048 0.501 14.636 0.4655 -0.5046 -0.2893 18131TIP3 H125292 1.092 0.423 14.670 -0.4039 -1.0582 -0.4119 18131TIP3 H225293 1.112 0.541 14.577 2.1820 0.6998 2.2041 18132TIP3 OH225294 7.385 2.261 14.348 -0.1254 -0.0791 0.0778 18132TIP3 H125295 7.393 2.167 14.365 -0.7932 -0.1951 -0.1919 18132TIP3 H225296 7.324 2.293 14.415 0.7042 0.3142 0.6513 18133TIP3 OH225297 5.094 12.019 10.037 -0.2001 0.1098 -0.6685 18133TIP3 H125298 5.014 12.050 9.996 -3.2731 -2.1079 2.9755 18133TIP3 H225299 5.126 11.950 9.978 -2.7429 -0.9819 -0.9094 18134TIP3 OH225300 2.259 11.752 15.209 0.0570 -0.5426 -0.3323 18134TIP3 H125301 2.336 11.787 15.164 0.8127 -2.4986 -0.6671 18134TIP3 H225302 2.265 11.788 15.297 1.1335 -0.3327 -0.4703 18135TIP3 OH225303 8.105 2.181 4.608 -0.2458 -0.3623 -0.2710 18135TIP3 H125304 8.090 2.109 4.669 -3.2122 0.2260 -0.1434 18135TIP3 H225305 8.167 2.238 4.653 -0.0957 -1.3908 0.8717 18136TIP3 OH225306 0.313 5.461 10.320 -0.0552 -0.1942 -0.4507 18136TIP3 H125307 0.276 5.548 10.305 0.0265 0.0912 0.8925 18136TIP3 H225308 0.366 5.444 10.242 -0.3746 0.7878 -0.9007 18137TIP3 OH225309 5.456 11.879 4.455 0.2929 -0.7397 -0.7188 18137TIP3 H125310 5.447 11.899 4.548 2.7467 -0.7070 -0.4238 18137TIP3 H225311 5.415 11.953 4.410 0.2764 -0.0887 0.3307 18138TIP3 OH225312 5.349 11.407 1.069 0.5878 0.1085 0.4155 18138TIP3 H125313 5.276 11.382 1.126 -0.0517 -0.1070 -0.4556 18138TIP3 H225314 5.393 11.325 1.049 -1.2357 -0.4235 -2.0743 18139TIP3 OH225315 8.963 1.962 11.678 0.1683 -0.4477 0.4103 18139TIP3 H125316 9.038 2.022 11.677 -0.5622 0.5046 1.1886 18139TIP3 H225317 8.922 1.974 11.593 -0.1456 0.3908 0.6753 18140TIP3 OH225318 8.571 6.792 9.817 -0.1474 0.4628 0.7772 18140TIP3 H125319 8.615 6.780 9.733 0.5557 2.6415 0.7610 18140TIP3 H225320 8.615 6.731 9.876 -1.5862 -2.1254 -0.6585 18141TIP3 OH225321 7.331 10.738 0.614 -0.1086 0.0183 -0.2825 18141TIP3 H125322 7.243 10.772 0.633 -0.3978 -0.7110 -0.2985 18141TIP3 H225323 7.315 10.656 0.568 0.5725 -0.7022 0.7276 18142TIP3 OH225324 5.281 10.878 4.541 0.4544 0.8145 -0.2670 18142TIP3 H125325 5.298 10.852 4.632 1.7095 -3.3160 -1.4383 18142TIP3 H225326 5.365 10.913 4.510 0.0344 2.1964 0.1031 18143TIP3 OH225327 4.588 7.043 13.533 -0.2416 0.6252 0.2226 18143TIP3 H125328 4.509 7.058 13.585 -0.1523 1.4568 0.1348 18143TIP3 H225329 4.629 7.129 13.526 1.7248 -0.0854 1.9270 18144TIP3 OH225330 1.419 6.048 1.119 -0.1800 -0.0297 0.1738 18144TIP3 H125331 1.500 6.083 1.157 -0.0173 -0.5928 0.3569 18144TIP3 H225332 1.447 6.011 1.035 -0.6047 1.5602 -0.7116 18145TIP3 OH225333 1.275 5.727 15.338 -0.5758 0.2057 0.4696 18145TIP3 H125334 1.201 5.666 15.333 0.2897 -0.7883 -1.0386 18145TIP3 H225335 1.242 5.808 15.300 -2.0499 1.1137 3.3837 18146TIP3 OH225336 9.413 11.301 3.870 0.1429 -0.5718 -0.1130 18146TIP3 H125337 9.503 11.269 3.860 0.7591 1.3337 -1.2992 18146TIP3 H225338 9.374 11.288 3.783 -0.4053 -0.4949 0.1206 18147TIP3 OH225339 8.506 6.393 12.211 0.8401 -0.0728 0.4751 18147TIP3 H125340 8.472 6.429 12.129 -0.1396 -0.4957 0.6826 18147TIP3 H225341 8.567 6.325 12.185 -0.9367 -1.5765 0.0603 18148TIP3 OH225342 10.978 4.953 12.526 0.8504 -0.0295 0.6049 18148TIP3 H125343 10.996 4.860 12.543 0.4919 -0.1978 0.0792 18148TIP3 H225344 11.031 4.973 12.448 0.8399 0.1781 0.6529 18149TIP3 OH225345 8.024 11.549 4.232 -0.3879 0.4369 -0.1576 18149TIP3 H125346 8.103 11.495 4.235 -1.1825 -0.8611 4.0354 18149TIP3 H225347 8.049 11.631 4.273 -0.7273 0.8277 -0.7225 18150TIP3 OH225348 11.497 9.730 9.423 0.0299 0.5116 0.4962 18150TIP3 H125349 11.497 9.728 9.327 1.7661 -0.0569 0.4659 18150TIP3 H225350 11.429 9.668 9.449 0.6309 -0.5523 -0.3894 18151TIP3 OH225351 4.772 6.866 14.691 0.5175 0.3141 0.0945 18151TIP3 H125352 4.682 6.893 14.707 0.4370 -0.2715 0.7091 18151TIP3 H225353 4.765 6.797 14.624 0.7462 1.9318 -1.6625 18152TIP3 OH225354 10.726 8.936 6.601 0.8491 -0.1769 0.2599 18152TIP3 H125355 10.816 8.914 6.577 0.5217 -0.7885 -0.4689 18152TIP3 H225356 10.727 9.030 6.617 1.5332 -0.1167 -0.1259 18153TIP3 OH225357 11.150 0.743 9.981 -0.6079 -0.1081 0.2936 18153TIP3 H125358 11.221 0.741 10.046 2.7299 1.3005 -2.9623 18153TIP3 H225359 11.135 0.837 9.966 0.0155 -0.3552 -2.1631 18154TIP3 OH225360 7.630 1.182 1.954 0.7697 -0.1214 0.0255 18154TIP3 H125361 7.721 1.205 1.975 1.3613 -1.8830 -0.4259 18154TIP3 H225362 7.631 1.164 1.860 -0.0940 -0.0287 -0.0101 18155TIP3 OH225363 6.131 2.524 1.195 -0.4986 -0.0052 -0.2271 18155TIP3 H125364 6.041 2.492 1.192 -0.9989 1.3622 -0.2343 18155TIP3 H225365 6.126 2.615 1.165 0.9905 -0.1221 -0.9592 18156TIP3 OH225366 5.396 2.311 14.624 0.3731 0.1552 0.5640 18156TIP3 H125367 5.427 2.401 14.617 -0.7403 0.5054 -0.2119 18156TIP3 H225368 5.343 2.297 14.545 1.6974 -1.6826 -0.0619 18157TIP3 OH225369 4.109 2.876 3.822 -0.1953 0.6915 0.6974 18157TIP3 H125370 4.160 2.957 3.830 -1.4236 1.4888 0.7099 18157TIP3 H225371 4.143 2.819 3.891 2.1919 0.3171 -0.6778 18158TIP3 OH225372 3.398 1.376 12.461 -0.2030 -0.4988 -0.8682 18158TIP3 H125373 3.450 1.404 12.385 -1.0034 -1.0913 -1.6604 18158TIP3 H225374 3.368 1.457 12.501 2.6299 -0.0287 0.6135 18159TIP3 OH225375 3.763 3.713 12.520 0.4026 -0.0802 0.0091 18159TIP3 H125376 3.696 3.645 12.515 -0.0575 0.2414 1.3438 18159TIP3 H225377 3.827 3.678 12.583 2.2143 -0.9559 -2.1757 18160TIP3 OH225378 10.648 5.780 2.175 0.2457 0.4013 0.2595 18160TIP3 H125379 10.606 5.864 2.193 0.6926 0.9437 -1.1407 18160TIP3 H225380 10.736 5.803 2.147 0.1330 -0.4985 -0.8830 18161TIP3 OH225381 2.129 10.111 14.166 -0.1281 0.1564 -0.0411 18161TIP3 H125382 2.056 10.073 14.117 -1.5762 2.1249 0.4499 18161TIP3 H225383 2.131 10.063 14.248 0.9465 -1.7287 -1.0865 18162TIP3 OH225384 0.936 5.509 10.340 0.0780 -0.4337 -0.4973 18162TIP3 H125385 0.956 5.468 10.256 -0.0948 0.0340 -0.7692 18162TIP3 H225386 1.009 5.568 10.357 -0.2558 0.0381 -0.6877 18163TIP3 OH225387 3.110 1.009 15.327 -0.0985 0.6070 0.0999 18163TIP3 H125388 3.076 1.098 15.321 0.3028 1.2381 4.3468 18163TIP3 H225389 3.202 1.017 15.303 0.2456 1.6460 1.6529 18164TIP3 OH225390 8.651 10.429 3.908 0.0184 0.2671 0.3924 18164TIP3 H125391 8.568 10.414 3.951 -0.5653 0.4917 -0.6141 18164TIP3 H225392 8.643 10.517 3.870 0.1707 -0.2463 -0.8762 18165TIP3 OH225393 10.568 6.229 4.066 -0.1278 0.1965 0.2626 18165TIP3 H125394 10.630 6.183 4.122 0.5824 -0.3981 -0.9774 18165TIP3 H225395 10.559 6.174 3.989 -0.6384 1.2633 -0.4728 18166TIP3 OH225396 1.322 2.739 0.139 -0.2362 0.3528 0.1282 18166TIP3 H125397 1.319 2.784 0.224 -0.9406 1.4442 -0.4524 18166TIP3 H225398 1.242 2.766 0.095 1.1181 1.5709 -1.7468 18167TIP3 OH225399 2.605 0.893 1.036 -0.1304 -0.5512 -0.2910 18167TIP3 H125400 2.649 0.977 1.049 4.5387 -2.4329 -1.7099 18167TIP3 H225401 2.551 0.905 0.958 1.0397 0.9560 -0.9090 18168TIP3 OH225402 0.303 9.813 9.832 -0.2950 -0.7834 -0.1735 18168TIP3 H125403 0.359 9.817 9.754 -1.6078 -0.2505 -1.1240 18168TIP3 H225404 0.223 9.770 9.801 -1.0241 -0.1146 0.7609 18169TIP3 OH225405 3.301 1.778 2.767 -0.0930 0.3059 0.3183 18169TIP3 H125406 3.243 1.773 2.843 -0.0044 0.0991 0.3723 18169TIP3 H225407 3.305 1.871 2.746 -0.3072 0.3390 0.4210 18170TIP3 OH225408 7.935 10.305 3.506 0.9041 0.3476 -0.3556 18170TIP3 H125409 7.986 10.246 3.563 1.6305 2.8000 1.7215 18170TIP3 H225410 7.995 10.329 3.437 0.9557 -0.4503 -0.6044 18171TIP3 OH225411 10.571 9.072 0.746 0.0499 0.6479 0.1468 18171TIP3 H125412 10.534 8.993 0.784 -0.0516 0.1976 -0.8455 18171TIP3 H225413 10.619 9.114 0.817 -1.4015 0.6414 1.1543 18172TIP3 OH225414 4.837 1.970 1.817 0.2504 -0.1357 0.2370 18172TIP3 H125415 4.787 1.913 1.758 -0.5387 0.1045 0.6713 18172TIP3 H225416 4.928 1.957 1.790 0.0785 -1.5132 0.2438 18173TIP3 OH225417 3.600 11.276 11.263 0.1308 0.2744 0.2214 18173TIP3 H125418 3.668 11.208 11.256 -0.0122 0.0976 0.5216 18173TIP3 H225419 3.648 11.358 11.257 0.0122 0.2250 -3.5807 18174TIP3 OH225420 2.042 10.008 12.422 0.1471 -0.3829 -0.7244 18174TIP3 H125421 2.097 10.033 12.496 -2.2532 1.1716 0.6583 18174TIP3 H225422 2.067 10.068 12.352 0.3222 0.2144 -0.1618 18175TIP3 OH225423 8.898 3.289 11.212 0.6190 -0.0524 -0.9804 18175TIP3 H125424 8.839 3.214 11.197 -0.2728 0.4291 0.0174 18175TIP3 H225425 8.848 3.365 11.181 -0.8059 0.8242 2.9617 18176TIP3 OH225426 0.411 0.798 14.879 0.0012 -0.0296 -0.1575 18176TIP3 H125427 0.357 0.810 14.957 -1.4477 -1.7241 -0.8207 18176TIP3 H225428 0.353 0.752 14.818 1.0446 1.3367 -2.2805 18177TIP3 OH225429 10.037 10.589 1.753 0.4579 0.0433 0.0816 18177TIP3 H125430 10.110 10.625 1.803 0.2199 1.8380 -0.7612 18177TIP3 H225431 9.969 10.573 1.817 1.6095 -1.8910 0.9203 18178TIP3 OH225432 10.504 1.480 12.537 0.0915 -0.0777 -0.3028 18178TIP3 H125433 10.422 1.474 12.587 0.6810 0.3701 0.7563 18178TIP3 H225434 10.537 1.390 12.536 -0.2145 -0.1894 -0.3744 18179TIP3 OH225435 9.256 3.539 2.594 0.3705 0.7216 -0.1931 18179TIP3 H125436 9.317 3.502 2.530 -0.7420 -3.0525 0.6254 18179TIP3 H225437 9.171 3.536 2.550 0.2122 2.3945 -0.0422 18180TIP3 OH225438 7.041 1.016 12.953 0.1318 -0.1453 -0.1744 18180TIP3 H125439 7.031 1.013 12.858 -0.5208 -0.0921 -0.1156 18180TIP3 H225440 7.135 1.027 12.968 0.0702 1.7658 -0.8681 18181TIP3 OH225441 11.108 10.507 1.661 -0.3281 -1.0536 -0.7408 18181TIP3 H125442 11.020 10.485 1.628 -1.4013 -0.7524 1.7124 18181TIP3 H225443 11.096 10.517 1.755 1.8573 1.3732 -0.6076 18182TIP3 OH225444 8.833 10.005 14.960 0.0648 -0.0766 0.5150 18182TIP3 H125445 8.859 9.956 15.038 2.4758 -1.1854 -0.8698 18182TIP3 H225446 8.843 10.097 14.985 -0.9887 -0.3372 2.0343 18183TIP3 OH225447 1.439 10.625 1.220 0.3483 -0.3563 -0.2732 18183TIP3 H125448 1.372 10.641 1.286 0.0565 -0.9417 -0.4239 18183TIP3 H225449 1.394 10.638 1.136 0.3984 -0.8328 -0.3764 18184TIP3 OH225450 1.375 2.092 12.101 -0.7165 0.4524 -0.0327 18184TIP3 H125451 1.394 2.101 12.195 -1.3382 -1.8351 0.3902 18184TIP3 H225452 1.290 2.135 12.090 -0.2740 1.4324 0.2649 18185TIP3 OH225453 5.516 0.473 9.341 0.0187 -0.5283 -0.4478 18185TIP3 H125454 5.492 0.386 9.309 -0.8666 -0.2733 -0.5113 18185TIP3 H225455 5.552 0.517 9.264 -0.7508 -0.4074 -0.7469 18186TIP3 OH225456 2.252 10.060 4.213 0.0990 -0.0951 0.1525 18186TIP3 H125457 2.324 10.006 4.246 -0.1240 0.1819 1.1013 18186TIP3 H225458 2.178 10.000 4.206 0.5869 -0.5708 -1.5757 18187TIP3 OH225459 1.759 0.610 1.746 -0.7295 -0.3916 0.0081 18187TIP3 H125460 1.668 0.637 1.755 -0.6764 -0.8466 2.4010 18187TIP3 H225461 1.783 0.575 1.832 0.7945 -3.0956 -1.3619 18188TIP3 OH225462 5.616 0.493 2.858 0.3126 0.3795 -0.5290 18188TIP3 H125463 5.539 0.490 2.801 0.3819 0.5677 -0.6335 18188TIP3 H225464 5.587 0.540 2.936 0.0230 -0.4781 -0.1062 18189TIP3 OH225465 6.983 4.693 4.380 -0.6838 -0.3982 -0.8064 18189TIP3 H125466 6.984 4.764 4.316 -0.3332 -1.4638 -2.0261 18189TIP3 H225467 6.927 4.725 4.450 -0.2083 1.2396 -1.1257 18190TIP3 OH225468 7.562 11.709 9.570 0.2471 -0.0792 0.4789 18190TIP3 H125469 7.636 11.768 9.580 0.4134 -0.6351 3.5465 18190TIP3 H225470 7.600 11.622 9.568 -0.2044 -0.2676 -0.4324 18191TIP3 OH225471 10.274 10.426 0.208 0.2321 0.5196 -0.1883 18191TIP3 H125472 10.179 10.418 0.208 0.1368 1.4738 -0.3470 18191TIP3 H225473 10.307 10.336 0.211 -0.6640 0.0489 -2.8332 18192TIP3 OH225474 10.914 11.500 4.555 0.4812 -0.1662 -0.1178 18192TIP3 H125475 10.938 11.509 4.648 -2.3160 1.3427 0.5817 18192TIP3 H225476 10.950 11.578 4.514 0.2035 0.0830 0.1026 18193TIP3 OH225477 12.084 10.177 13.183 0.0869 -0.2205 -0.0866 18193TIP3 H125478 12.123 10.264 13.192 -0.4144 0.1705 -1.4449 18193TIP3 H225479 0.015 10.120 13.237 0.1921 1.0003 1.1400 18194TIP3 OH225480 5.562 1.758 14.550 -0.4891 0.5210 0.2088 18194TIP3 H125481 5.511 1.708 14.486 0.4275 -0.3148 0.1053 18194TIP3 H225482 5.621 1.811 14.498 -2.6678 3.1729 0.2472 18195TIP3 OH225483 6.010 3.418 10.350 0.4089 -0.5404 0.3126 18195TIP3 H125484 6.095 3.461 10.360 0.2986 -0.5676 1.4913 18195TIP3 H225485 6.019 3.367 10.269 1.1900 0.1712 -0.0699 18196TIP3 OH225486 1.244 1.207 12.146 0.0343 -0.1318 -0.0519 18196TIP3 H125487 1.318 1.169 12.099 0.8528 -0.1426 1.1901 18196TIP3 H225488 1.190 1.131 12.171 -1.0567 -0.0431 -1.9532 18197TIP3 OH225489 9.681 4.645 1.045 0.0215 -0.0803 -0.0685 18197TIP3 H125490 9.715 4.716 1.099 1.4129 -1.1290 0.4943 18197TIP3 H225491 9.640 4.585 1.107 1.8258 -1.4036 -0.0675 18198TIP3 OH225492 5.266 10.367 11.366 0.1965 -0.3387 -0.3703 18198TIP3 H125493 5.357 10.356 11.339 0.7921 -0.3753 1.4898 18198TIP3 H225494 5.272 10.398 11.457 -1.6486 -0.3945 -0.1974 18199TIP3 OH225495 1.326 0.462 0.069 -0.1565 0.6173 -0.3429 18199TIP3 H125496 1.265 0.435 0.138 0.3357 1.2863 0.3823 18199TIP3 H225497 1.272 0.502 0.002 -0.7757 -1.0703 -0.9105 18200TIP3 OH225498 10.526 0.395 15.133 -0.1184 0.2775 0.1085 18200TIP3 H125499 10.538 0.311 15.088 -0.8480 0.6804 -0.8861 18200TIP3 H225500 10.587 0.454 15.089 1.1431 0.0493 1.4932 18201TIP3 OH225501 11.134 0.794 11.004 -0.2139 -0.3019 0.5771 18201TIP3 H125502 11.186 0.750 11.071 -2.8349 -0.4217 2.7402 18201TIP3 H225503 11.044 0.764 11.021 -1.1519 0.5446 -2.3562 18202TIP3 OH225504 0.367 5.905 3.142 -0.1660 -0.0031 0.3645 18202TIP3 H125505 0.325 5.955 3.212 2.4754 2.5538 0.2975 18202TIP3 H225506 0.444 5.956 3.118 1.5231 -3.0490 -1.3591 18203TIP3 OH225507 11.763 7.248 13.564 -0.1825 0.2250 -0.0265 18203TIP3 H125508 11.841 7.199 13.539 -1.6572 -1.5023 -1.5270 18203TIP3 H225509 11.786 7.340 13.548 0.2820 -0.4794 -4.3713 18204TIP3 OH225510 3.479 10.192 5.225 0.7100 -0.4451 0.0396 18204TIP3 H125511 3.475 10.216 5.133 -0.3149 1.5553 0.5608 18204TIP3 H225512 3.401 10.138 5.240 -1.0695 2.0426 0.4090 18205TIP3 OH225513 7.033 9.725 3.501 -0.3254 0.0152 -0.1892 18205TIP3 H125514 7.005 9.643 3.460 -0.5063 0.4419 -0.9392 18205TIP3 H225515 7.017 9.712 3.594 0.2106 -1.0284 -0.2300 18206TIP3 OH225516 5.710 0.040 11.514 -0.0629 -0.3420 0.4753 18206TIP3 H125517 5.804 0.053 11.524 0.1845 -0.4331 -1.3116 18206TIP3 H225518 5.700 0.008 11.424 -1.7506 -0.9031 0.8256 18207TIP3 OH225519 7.410 9.992 3.044 -0.1899 -0.3049 -0.5064 18207TIP3 H125520 7.363 10.010 2.963 0.1658 -0.8355 -0.8325 18207TIP3 H225521 7.428 10.079 3.081 1.0821 0.0223 -1.8114 18208TIP3 OH225522 8.132 3.561 1.471 0.1771 0.2154 -0.4040 18208TIP3 H125523 8.104 3.608 1.393 -0.4759 -0.3908 -0.5396 18208TIP3 H225524 8.052 3.524 1.507 0.8348 -1.9849 -1.0827 18209TIP3 OH225525 11.540 2.318 3.386 -0.1003 -0.4875 0.2820 18209TIP3 H125526 11.569 2.407 3.403 -0.6620 0.0826 -1.5086 18209TIP3 H225527 11.445 2.321 3.400 -0.2428 -0.5633 -0.6089 18210TIP3 OH225528 5.919 5.714 11.139 -0.4263 0.1585 -1.1102 18210TIP3 H125529 5.994 5.698 11.197 -2.1928 1.4878 1.8148 18210TIP3 H225530 5.936 5.801 11.102 -1.1311 1.2212 0.8579 18211TIP3 OH225531 1.081 5.720 14.772 -0.6062 0.2816 0.2165 18211TIP3 H125532 1.095 5.650 14.709 0.8132 0.8644 -0.1598 18211TIP3 H225533 1.159 5.718 14.829 -0.0816 2.0736 -0.3528 18212TIP3 OH225534 1.466 8.050 5.039 0.5509 0.0180 -0.6051 18212TIP3 H125535 1.442 8.083 5.126 0.3245 -1.0256 -0.2658 18212TIP3 H225536 1.550 8.006 5.052 1.7912 1.9975 -1.4199 18213TIP3 OH225537 10.119 0.293 1.183 0.0059 -0.1510 -0.0454 18213TIP3 H125538 10.142 0.204 1.209 0.1448 -0.2684 -0.5504 18213TIP3 H225539 10.190 0.347 1.218 -1.4271 0.1543 2.6369 18214TIP3 OH225540 8.623 3.871 2.691 -0.3758 0.4508 -0.7141 18214TIP3 H125541 8.614 3.927 2.768 1.5490 0.7378 -0.6527 18214TIP3 H225542 8.659 3.789 2.726 1.0821 0.7980 -1.3559 18215TIP3 OH225543 10.679 1.238 12.458 -0.1272 0.5579 -0.2719 18215TIP3 H125544 10.699 1.272 12.371 0.2706 1.6671 0.2295 18215TIP3 H225545 10.606 1.177 12.444 2.1727 -2.0713 -1.8600 18216TIP3 OH225546 1.945 6.679 10.406 -0.1520 0.4159 -0.5207 18216TIP3 H125547 1.985 6.642 10.485 -1.5937 1.2126 0.6519 18216TIP3 H225548 1.876 6.736 10.440 -0.3532 1.3307 -2.3670 18217TIP3 OH225549 4.510 8.179 12.677 0.1315 0.0834 -0.0670 18217TIP3 H125550 4.441 8.210 12.736 -0.4395 -0.1997 -0.5644 18217TIP3 H225551 4.588 8.173 12.731 -0.2820 0.2330 0.5566 18218TIP3 OH225552 5.804 7.690 14.948 -0.1848 0.4902 0.1836 18218TIP3 H125553 5.754 7.699 15.029 3.2196 -0.2782 2.5576 18218TIP3 H225554 5.815 7.596 14.936 -2.2700 0.4702 -2.3873 18219TIP3 OH225555 0.467 7.521 0.152 -0.1930 0.2086 -0.0207 18219TIP3 H125556 0.377 7.490 0.145 0.2598 -0.9404 -1.0754 18219TIP3 H225557 0.474 7.588 0.084 -0.4664 0.8787 0.6002 18220TIP3 OH225558 8.583 4.525 13.093 0.3616 -0.0020 -0.3704 18220TIP3 H125559 8.568 4.526 12.999 -1.2586 -2.6890 -0.2425 18220TIP3 H225560 8.502 4.560 13.131 -0.8451 -2.9503 0.0298 18221TIP3 OH225561 9.267 2.907 10.884 0.7224 0.2620 0.0703 18221TIP3 H125562 9.290 2.995 10.855 1.8163 -0.2294 -0.6092 18221TIP3 H225563 9.174 2.898 10.862 0.3907 1.5011 0.8427 18222TIP3 OH225564 1.078 6.106 6.180 0.1314 0.4832 0.9799 18222TIP3 H125565 0.996 6.134 6.140 0.4535 0.3408 0.2149 18222TIP3 H225566 1.052 6.073 6.266 -1.3308 -3.8609 -0.8623 18223TIP3 OH225567 6.860 0.908 11.560 0.0290 0.0216 0.9571 18223TIP3 H125568 6.827 0.857 11.634 1.2041 -1.4659 0.5208 18223TIP3 H225569 6.788 0.967 11.537 -1.5301 -1.6637 1.2959 18224TIP3 OH225570 6.220 6.052 10.273 -0.0421 -0.1846 0.1349 18224TIP3 H125571 6.156 5.996 10.316 0.1603 0.1257 0.8569 18224TIP3 H225572 6.300 6.041 10.324 0.2764 -0.0033 -0.3182 18225TIP3 OH225573 2.224 7.746 3.637 0.3664 -0.3119 -0.2876 18225TIP3 H125574 2.219 7.777 3.728 -0.1442 -0.3369 -0.3050 18225TIP3 H225575 2.145 7.694 3.625 0.8927 -1.0819 -0.4650 18226TIP3 OH225576 3.665 3.641 14.726 -0.0369 0.2292 0.0432 18226TIP3 H125577 3.711 3.638 14.810 -0.4275 -2.2221 0.2530 18226TIP3 H225578 3.657 3.549 14.701 -0.4075 0.8828 -2.4376 18227TIP3 OH225579 10.467 1.125 3.224 0.3058 0.5343 0.4743 18227TIP3 H125580 10.522 1.086 3.156 -0.1433 2.1772 -0.8784 18227TIP3 H225581 10.399 1.059 3.241 1.0358 -0.3252 0.1085 18228TIP3 OH225582 7.028 9.186 10.532 -0.0492 -0.1109 0.6381 18228TIP3 H125583 7.066 9.154 10.450 0.9845 2.3945 0.0378 18228TIP3 H225584 7.091 9.160 10.600 -0.4507 -1.3935 0.5438 18229TIP3 OH225585 3.911 3.925 1.097 -0.8459 -0.2685 -0.7750 18229TIP3 H125586 3.874 3.861 1.037 -1.6276 0.8807 -1.5624 18229TIP3 H225587 3.909 4.008 1.048 0.1234 0.3624 0.2093 18230TIP3 OH225588 4.240 5.951 1.228 0.1894 -0.1415 0.9891 18230TIP3 H125589 4.327 5.917 1.249 0.6576 -0.0064 -0.5759 18230TIP3 H225590 4.247 5.980 1.137 -1.5049 -0.1500 0.8194 18231TIP3 OH225591 8.128 7.539 11.172 -0.0237 0.2952 0.2847 18231TIP3 H125592 8.113 7.632 11.187 0.4454 0.3950 0.1696 18231TIP3 H225593 8.149 7.533 11.079 1.0558 0.2368 0.5150 18232TIP3 OH225594 9.852 9.954 15.240 0.2731 -0.0817 0.2740 18232TIP3 H125595 9.896 9.873 15.212 0.5041 0.8659 -2.3696 18232TIP3 H225596 9.813 9.989 15.160 -2.3406 0.9715 1.8809 18233TIP3 OH225597 3.736 3.063 10.184 0.0296 -0.1072 0.6714 18233TIP3 H125598 3.811 3.025 10.230 -0.9298 -1.1077 1.4647 18233TIP3 H225599 3.673 3.084 10.254 -0.4507 0.6710 0.0185 18234TIP3 OH225600 7.580 9.418 4.307 -0.3752 -0.3459 -0.0804 18234TIP3 H125601 7.667 9.444 4.277 -0.5888 -0.2623 -0.6348 18234TIP3 H225602 7.526 9.418 4.228 -1.2175 0.9789 0.4506 18235TIP3 OH225603 4.365 8.727 13.780 0.1071 0.0213 -0.4107 18235TIP3 H125604 4.277 8.742 13.813 0.3187 -0.9413 0.6370 18235TIP3 H225605 4.423 8.749 13.853 0.5772 -2.2191 -0.0428 18236TIP3 OH225606 1.786 0.722 1.495 0.2348 -0.1209 0.1077 18236TIP3 H125607 1.758 0.680 1.576 -0.0037 -0.0995 0.0372 18236TIP3 H225608 1.754 0.665 1.426 -1.6988 1.0879 -0.0611 18237TIP3 OH225609 4.616 2.183 3.221 0.1275 -0.4939 0.0850 18237TIP3 H125610 4.536 2.164 3.270 0.9904 -0.9102 1.3975 18237TIP3 H225611 4.611 2.127 3.144 -0.2177 -1.5534 0.8489 18238TIP3 OH225612 1.460 4.533 10.043 0.3814 -0.5434 0.3123 18238TIP3 H125613 1.536 4.541 10.102 0.3198 -0.0639 0.3326 18238TIP3 H225614 1.387 4.514 10.101 0.0215 1.4853 0.6044 18239TIP3 OH225615 5.000 2.229 15.033 -0.1293 -0.0366 -0.1058 18239TIP3 H125616 5.054 2.305 15.013 1.4666 -1.0433 0.1916 18239TIP3 H225617 4.922 2.240 14.979 0.2335 1.5975 -0.3475 18240TIP3 OH225618 10.606 11.092 3.368 0.3918 0.5823 -0.7558 18240TIP3 H125619 10.676 11.078 3.304 0.1620 -1.5349 -0.6017 18240TIP3 H225620 10.529 11.052 3.329 0.1197 -0.2488 0.5859 18241TIP3 OH225621 7.212 8.976 9.085 -0.7449 -0.1811 0.3416 18241TIP3 H125622 7.238 9.062 9.051 -0.9128 -0.1867 0.1965 18241TIP3 H225623 7.283 8.951 9.144 -0.8686 0.2236 0.6711 18242TIP3 OH225624 9.050 0.304 11.857 -0.3584 0.0079 0.0670 18242TIP3 H125625 8.991 0.316 11.931 0.9026 0.3173 1.0697 18242TIP3 H225626 9.094 0.388 11.846 0.9859 -0.6137 0.3645 18243TIP3 OH225627 4.609 9.044 5.525 0.0282 -0.1666 -0.4754 18243TIP3 H125628 4.660 9.079 5.598 -1.1368 -2.4347 1.5603 18243TIP3 H225629 4.530 9.097 5.522 -0.5279 -0.8848 0.8427 18244TIP3 OH225630 0.501 8.604 11.850 0.3826 -0.4910 -0.1338 18244TIP3 H125631 0.439 8.531 11.845 1.1166 -1.0171 -2.6283 18244TIP3 H225632 0.464 8.662 11.917 -2.6768 -0.9139 -1.3127 18245TIP3 OH225633 4.673 4.429 1.536 -0.0838 0.2224 -0.4542 18245TIP3 H125634 4.750 4.381 1.567 0.6186 1.7344 0.2469 18245TIP3 H225635 4.706 4.516 1.515 -1.6224 0.9571 -0.0026 18246TIP3 OH225636 5.106 6.239 15.305 0.7373 -0.2044 -0.1360 18246TIP3 H125637 5.147 6.177 15.245 1.0739 -0.7034 0.5909 18246TIP3 H225638 5.028 6.194 15.337 0.5242 0.0851 -0.2389 18247TIP3 OH225639 3.820 5.644 11.164 0.3250 0.5690 0.0300 18247TIP3 H125640 3.883 5.573 11.180 2.2663 2.1251 -0.2440 18247TIP3 H225641 3.833 5.703 11.238 -0.6536 1.0686 -0.1882 18248TIP3 OH225642 0.373 6.393 2.664 0.4928 -0.1341 -0.0503 18248TIP3 H125643 0.409 6.480 2.645 -0.0869 -0.1812 -1.4136 18248TIP3 H225644 0.372 6.348 2.580 -1.9929 -0.4204 0.0520 18249TIP3 OH225645 0.322 4.372 1.760 -0.0397 0.5880 0.1491 18249TIP3 H125646 0.281 4.448 1.801 -1.1276 -0.7716 1.7738 18249TIP3 H225647 0.363 4.325 1.833 3.0961 1.0095 -1.1842 18250TIP3 OH225648 8.639 9.215 10.593 0.5304 0.3415 -0.0938 18250TIP3 H125649 8.670 9.251 10.510 -1.8315 0.6581 -0.9272 18250TIP3 H225650 8.573 9.278 10.623 -0.7647 -1.2196 0.4794 18251TIP3 OH225651 12.085 1.854 2.849 -0.0714 -0.2609 -0.1027 18251TIP3 H125652 12.044 1.940 2.856 0.0207 -0.1447 -0.9674 18251TIP3 H225653 12.119 1.836 2.937 -2.9634 -0.8679 1.0119 18252TIP3 OH225654 4.311 6.960 3.925 0.0651 0.4435 0.0214 18252TIP3 H125655 4.389 7.015 3.927 -0.6954 1.5557 -0.0094 18252TIP3 H225656 4.328 6.890 3.988 0.6364 1.2933 0.8131 18253TIP3 OH225657 9.388 6.129 13.371 0.6707 0.0321 -0.4847 18253TIP3 H125658 9.465 6.121 13.427 0.4933 -1.3731 -0.4077 18253TIP3 H225659 9.423 6.145 13.283 1.2149 -2.5546 -0.8380 18254TIP3 OH225660 0.886 11.062 9.883 -0.7333 -0.2511 0.0007 18254TIP3 H125661 0.945 11.101 9.818 -0.7739 0.7224 0.5193 18254TIP3 H225662 0.824 11.010 9.831 0.2673 -0.8847 -0.5823 18255TIP3 OH225663 9.995 10.630 14.845 -0.3486 0.2898 0.4129 18255TIP3 H125664 10.057 10.571 14.803 -1.3547 0.2430 -1.0918 18255TIP3 H225665 10.006 10.713 14.798 -0.3305 0.7325 1.1910 18256TIP3 OH225666 5.508 5.307 14.367 0.0434 -0.5164 0.2555 18256TIP3 H125667 5.491 5.381 14.426 -0.1943 -0.1634 -0.2498 18256TIP3 H225668 5.422 5.265 14.356 0.5502 -2.3088 2.4055 18257TIP3 OH225669 3.667 4.923 1.534 -0.2218 0.1190 0.0965 18257TIP3 H125670 3.682 5.013 1.507 -0.7187 0.4516 0.8920 18257TIP3 H225671 3.587 4.897 1.488 -1.7082 1.0546 1.9761 18258TIP3 OH225672 11.436 4.398 10.951 -0.7824 0.1739 0.7304 18258TIP3 H125673 11.507 4.432 11.005 -1.1736 0.3671 1.1252 18258TIP3 H225674 11.455 4.433 10.863 0.0668 -0.4607 0.6430 18259TIP3 OH225675 9.899 6.887 4.417 0.6436 -0.5257 -0.0515 18259TIP3 H125676 9.955 6.896 4.340 -0.2335 1.7815 -0.4927 18259TIP3 H225677 9.872 6.976 4.438 -1.7635 -1.3914 0.9630 18260TIP3 OH225678 1.368 1.127 3.808 -0.0443 0.1367 -0.0035 18260TIP3 H125679 1.310 1.095 3.878 -1.5531 0.9434 -0.8251 18260TIP3 H225680 1.358 1.063 3.738 -1.2482 1.0917 -0.7549 18261TIP3 OH225681 10.182 9.628 14.777 -0.3716 -0.1564 -0.1818 18261TIP3 H125682 10.205 9.657 14.865 -2.9099 2.4833 -0.2220 18261TIP3 H225683 10.129 9.549 14.791 -0.8220 0.2810 0.7125 18262TIP3 OH225684 0.678 7.479 1.285 -0.3026 -0.2060 0.5385 18262TIP3 H125685 0.684 7.503 1.377 1.4448 3.1965 -0.2689 18262TIP3 H225686 0.584 7.485 1.264 -0.7977 -1.6599 2.1619 18263TIP3 OH225687 11.908 8.703 0.683 0.4746 -0.1301 0.6372 18263TIP3 H125688 11.950 8.691 0.598 -0.2510 -1.6779 0.4681 18263TIP3 H225689 11.965 8.656 0.745 -0.9948 -2.3873 0.3800 18264TIP3 OH225690 7.877 11.420 13.355 -0.2710 -0.0164 0.5427 18264TIP3 H125691 7.782 11.417 13.343 -0.2699 -3.0054 0.4613 18264TIP3 H225692 7.889 11.480 13.429 -2.3670 -0.5290 1.4099 18265TIP3 OH225693 3.467 8.856 2.004 0.1531 -0.4428 -0.4466 18265TIP3 H125694 3.451 8.881 2.095 -1.8149 -0.1637 -0.8216 18265TIP3 H225695 3.515 8.930 1.967 0.2962 -0.2215 0.1728 18266TIP3 OH225696 8.222 1.471 12.424 -0.2799 -0.2595 0.3588 18266TIP3 H125697 8.278 1.501 12.352 2.1918 -0.0118 2.2394 18266TIP3 H225698 8.172 1.549 12.448 -2.2487 -0.7044 -1.9197 18267TIP3 OH225699 1.109 3.017 12.288 -0.3310 0.2648 -0.2117 18267TIP3 H125700 1.111 2.985 12.378 0.7371 0.2179 -0.2425 18267TIP3 H225701 1.026 2.983 12.253 -0.7480 0.2703 0.7388 18268TIP3 OH225702 7.329 9.753 14.365 -0.6076 0.9267 -0.1065 18268TIP3 H125703 7.417 9.731 14.336 -1.0896 0.7044 -1.4591 18268TIP3 H225704 7.336 9.758 14.460 0.8563 0.9087 -0.1885 18269TIP3 OH225705 8.960 10.080 11.371 0.1399 -0.2313 0.0522 18269TIP3 H125706 8.915 10.089 11.455 0.2394 -0.7475 0.1645 18269TIP3 H225707 8.929 10.154 11.319 -1.7142 -1.1836 -0.2679 18270TIP3 OH225708 6.104 7.165 4.613 -0.6222 0.0200 0.3582 18270TIP3 H125709 6.038 7.104 4.645 -2.1422 2.0962 1.3917 18270TIP3 H225710 6.130 7.131 4.528 -0.1324 -2.9595 1.5652 18271TIP3 OH225711 0.095 2.254 11.243 0.1434 -0.1730 0.1629 18271TIP3 H125712 0.151 2.307 11.300 0.2842 -2.0729 1.9124 18271TIP3 H225713 0.007 2.269 11.276 0.0344 -0.0239 -0.1920 18272TIP3 OH225714 3.208 8.840 12.712 -0.3039 -0.0871 0.0209 18272TIP3 H125715 3.272 8.812 12.646 0.5625 0.5283 0.5717 18272TIP3 H225716 3.158 8.761 12.731 0.7615 -0.7774 0.0783 18273TIP3 OH225717 1.572 2.546 0.661 -0.4477 -0.1522 0.2926 18273TIP3 H125718 1.609 2.511 0.580 -0.2299 -0.1811 0.4042 18273TIP3 H225719 1.499 2.601 0.633 0.2670 0.6756 0.0161 18274TIP3 OH225720 6.962 4.862 14.412 -0.2281 -0.1227 -0.7374 18274TIP3 H125721 7.015 4.791 14.376 -0.5705 -0.4559 -0.5982 18274TIP3 H225722 6.958 4.845 14.506 -2.0016 -1.1050 -0.9414 18275TIP3 OH225723 10.979 2.853 0.320 0.1417 0.1343 0.4504 18275TIP3 H125724 10.958 2.827 0.409 -1.6011 0.9572 0.3249 18275TIP3 H225725 11.042 2.925 0.330 1.6528 -1.2074 0.9110 18276TIP3 OH225726 1.943 10.261 10.350 0.0008 -0.0159 -0.1230 18276TIP3 H125727 1.931 10.268 10.256 0.3068 -1.6294 -0.3136 18276TIP3 H225728 1.944 10.166 10.367 2.1935 0.1607 1.1672 18277TIP3 OH225729 1.140 5.279 13.019 -0.2447 -0.0625 0.5407 18277TIP3 H125730 1.058 5.291 12.972 0.2042 -3.6375 -1.5472 18277TIP3 H225731 1.206 5.324 12.966 -0.3869 -0.1855 0.2579 18278TIP3 OH225732 1.301 9.923 1.158 0.4220 0.5374 -0.9072 18278TIP3 H125733 1.315 9.950 1.249 0.9320 1.3522 -1.2127 18278TIP3 H225734 1.315 10.003 1.107 -0.5442 0.2522 -1.6555 18279TIP3 OH225735 6.971 9.359 12.666 -0.0866 -0.0878 0.3451 18279TIP3 H125736 6.999 9.443 12.701 2.2076 -0.9431 0.7477 18279TIP3 H225737 6.917 9.321 12.735 -1.7654 1.3224 -0.1454 18280TIP3 OH225738 6.341 0.102 9.589 0.2275 0.0197 0.0660 18280TIP3 H125739 6.379 0.024 9.549 -1.2035 -1.3765 1.2981 18280TIP3 H225740 6.255 0.111 9.548 -1.2657 -1.4287 2.6270 18281TIP3 OH225741 4.734 2.933 0.719 0.1321 0.2378 0.5324 18281TIP3 H125742 4.763 2.978 0.640 -0.2909 0.3276 0.4285 18281TIP3 H225743 4.754 2.994 0.790 -1.1624 0.9305 0.3171 18282TIP3 OH225744 6.197 9.677 0.040 -0.0916 0.2908 0.0632 18282TIP3 H125745 6.280 9.680 15.454 1.3142 -2.1213 2.1349 18282TIP3 H225746 6.153 9.600 0.006 -2.4185 2.4045 -2.1908 18283TIP3 OH225747 4.693 2.365 1.826 -0.3693 0.4599 0.3335 18283TIP3 H125748 4.788 2.369 1.814 0.1936 0.8942 3.8700 18283TIP3 H225749 4.662 2.448 1.791 0.8144 1.0761 0.6638 18284TIP3 OH225750 11.127 7.277 13.581 0.1281 0.4172 0.5836 18284TIP3 H125751 11.104 7.357 13.533 -2.0375 -0.2297 0.4312 18284TIP3 H225752 11.065 7.275 13.654 -0.6676 -1.7235 -0.1055 18285TIP3 OH225753 8.048 4.531 13.104 -0.0367 0.0763 0.7828 18285TIP3 H125754 8.039 4.599 13.037 -0.1997 0.5962 1.3244 18285TIP3 H225755 7.995 4.458 13.072 -0.0030 0.2677 0.2809 18286TIP3 OH225756 3.486 11.618 2.954 0.0383 -0.0621 0.2538 18286TIP3 H125757 3.554 11.551 2.955 -0.2847 -0.3829 1.2529 18286TIP3 H225758 3.406 11.573 2.981 -0.1927 0.7056 0.8958 18287TIP3 OH225759 9.321 5.295 12.716 -0.9126 -0.7369 0.0877 18287TIP3 H125760 9.376 5.313 12.792 -0.1025 -1.0411 -0.4164 18287TIP3 H225761 9.325 5.200 12.706 -0.1951 -0.6107 -0.9288 18288TIP3 OH225762 2.302 3.295 13.303 0.1533 -0.5258 -0.4919 18288TIP3 H125763 2.341 3.362 13.359 -0.4968 0.1567 -0.8354 18288TIP3 H225764 2.208 3.308 13.311 0.0364 -0.7840 -1.2951 18289TIP3 OH225765 11.461 7.246 2.178 -0.1518 -0.2176 -0.0278 18289TIP3 H125766 11.485 7.287 2.261 -1.6298 0.0657 0.3005 18289TIP3 H225767 11.449 7.320 2.118 0.2797 -0.3832 -0.3221 18290TIP3 OH225768 5.602 9.858 1.188 0.0258 0.2806 -0.4089 18290TIP3 H125769 5.638 9.831 1.273 2.3323 0.5209 -1.2272 18290TIP3 H225770 5.596 9.953 1.193 -0.6235 0.2335 -0.2415 18291TIP3 OH225771 8.896 11.422 14.677 0.8049 -0.1091 0.1963 18291TIP3 H125772 8.938 11.338 14.690 -1.2282 -1.0365 1.3494 18291TIP3 H225773 8.945 11.483 14.733 1.7001 -0.7241 0.0912 18292TIP3 OH225774 8.583 8.135 1.261 -0.3018 -0.7141 0.6544 18292TIP3 H125775 8.573 8.046 1.226 -2.2939 -0.6602 0.9336 18292TIP3 H225776 8.561 8.192 1.188 -0.1225 -0.4828 0.7810 18293TIP3 OH225777 6.713 4.906 12.126 -0.1705 0.2101 0.1478 18293TIP3 H125778 6.733 4.950 12.043 1.4562 -1.5845 -0.4921 18293TIP3 H225779 6.742 4.968 12.193 0.3533 0.8654 -0.6572 18294TIP3 OH225780 10.838 10.424 1.573 0.0539 0.0702 0.0131 18294TIP3 H125781 10.832 10.362 1.500 -1.4422 -0.8629 0.8593 18294TIP3 H225782 10.777 10.494 1.550 -0.1969 -0.0764 0.2251 18295TIP3 OH225783 10.644 7.301 4.867 -0.0110 0.2542 0.6146 18295TIP3 H125784 10.638 7.394 4.888 0.8302 0.4874 -0.1184 18295TIP3 H225785 10.634 7.297 4.772 -1.7412 -0.5865 0.7844 18296TIP3 OH225786 0.687 8.063 12.827 -0.2199 0.3006 -0.3268 18296TIP3 H125787 0.778 8.037 12.817 -0.5568 -0.5216 -1.4759 18296TIP3 H225788 0.649 7.999 12.886 -0.4730 -0.4617 -1.2864 18297TIP3 OH225789 9.953 2.281 1.848 -0.0791 -0.2183 -0.0340 18297TIP3 H125790 10.009 2.350 1.886 -0.5505 0.1440 0.0168 18297TIP3 H225791 9.909 2.325 1.775 -0.2128 -0.5335 -0.1406 18298TIP3 OH225792 4.735 5.535 0.381 0.0806 -0.1382 -0.3226 18298TIP3 H125793 4.712 5.474 0.310 -1.9316 -1.0147 0.9882 18298TIP3 H225794 4.715 5.487 0.461 0.5611 1.4767 0.8035 18299TIP3 OH225795 8.132 4.706 4.181 -0.3085 0.2437 -0.6968 18299TIP3 H125796 8.043 4.714 4.147 0.3318 3.9409 -1.9036 18299TIP3 H225797 8.188 4.706 4.104 0.8288 -0.7035 0.0933 18300TIP3 OH225798 8.228 7.945 10.630 0.0275 -0.2377 0.2241 18300TIP3 H125799 8.140 7.962 10.664 -0.6797 -0.3084 -1.4862 18300TIP3 H225800 8.249 7.857 10.662 -0.2336 0.0387 1.1935 18301TIP3 OH225801 10.130 9.447 3.991 -0.2709 -0.2436 -0.9573 18301TIP3 H125802 10.167 9.498 3.918 1.3602 -1.0970 -0.7782 18301TIP3 H225803 10.167 9.359 3.980 0.7282 -0.1807 1.3625 18302TIP3 OH225804 10.073 8.043 0.634 0.0008 0.0826 0.3089 18302TIP3 H125805 10.121 7.966 0.664 -1.1293 -0.8591 -0.1880 18302TIP3 H225806 10.047 8.021 0.544 -1.1029 0.6540 0.4662 18303TIP3 OH225807 2.023 1.402 12.194 0.0960 0.1707 -0.1699 18303TIP3 H125808 2.064 1.487 12.180 -2.6040 1.6423 0.1529 18303TIP3 H225809 2.038 1.354 12.113 0.6070 1.4464 -0.8633 18304TIP3 OH225810 3.881 8.094 15.350 0.4767 -0.7715 0.5233 18304TIP3 H125811 3.875 8.010 15.395 0.5629 -0.7966 0.4862 18304TIP3 H225812 3.973 8.120 15.357 1.6020 -2.8964 -3.4474 18305TIP3 OH225813 5.162 1.539 4.745 -0.0276 -0.2978 0.4013 18305TIP3 H125814 5.252 1.506 4.742 0.5366 1.1633 0.6052 18305TIP3 H225815 5.152 1.592 4.667 -0.1996 0.7797 1.1321 18306TIP3 OH225816 3.404 10.889 5.885 -0.1726 -0.0007 -0.0682 18306TIP3 H125817 3.354 10.823 5.837 -0.7410 0.4778 -0.1465 18306TIP3 H225818 3.342 10.926 5.947 0.0063 0.7963 -0.3571 18307TIP3 OH225819 3.729 0.582 10.829 -0.3833 0.1299 -0.1797 18307TIP3 H125820 3.795 0.535 10.880 -0.7540 0.2996 0.4829 18307TIP3 H225821 3.756 0.572 10.738 0.6366 0.3292 0.0896 18308TIP3 OH225822 10.986 6.232 11.937 -0.1495 -0.0611 0.2143 18308TIP3 H125823 10.931 6.164 11.975 -0.2688 0.5333 1.1378 18308TIP3 H225824 10.925 6.302 11.914 0.0953 0.1533 0.2141 18309TIP3 OH225825 4.150 11.568 2.539 -0.1575 0.7839 0.4847 18309TIP3 H125826 4.151 11.646 2.484 3.3691 0.5077 -0.1197 18309TIP3 H225827 4.184 11.499 2.482 -0.0596 -0.4159 1.9430 18310TIP3 OH225828 8.574 5.923 8.560 0.0892 -0.4772 -0.0384 18310TIP3 H125829 8.611 5.839 8.532 0.7946 0.0109 -0.5855 18310TIP3 H225830 8.617 5.988 8.505 0.1670 0.3260 0.9521 18311TIP3 OH225831 2.909 3.412 1.235 -0.4146 0.4049 -0.1809 18311TIP3 H125832 2.907 3.484 1.299 0.9000 -0.3910 0.8096 18311TIP3 H225833 2.995 3.421 1.193 0.1939 -1.1357 0.6587 18312TIP3 OH225834 11.251 6.469 2.964 0.0473 -0.1721 -0.2808 18312TIP3 H125835 11.194 6.541 2.936 -0.3684 -1.2393 -2.3446 18312TIP3 H225836 11.297 6.504 3.040 -2.0760 1.3376 0.4109 18313TIP3 OH225837 5.540 2.815 2.094 -0.5628 -0.2740 -0.2621 18313TIP3 H125838 5.604 2.857 2.037 0.2509 -0.6596 0.3425 18313TIP3 H225839 5.484 2.887 2.125 0.5710 0.3212 0.4617 18314TIP3 OH225840 8.839 10.184 14.423 0.3598 0.3932 -0.5179 18314TIP3 H125841 8.842 10.270 14.381 -3.5725 -0.6277 -3.4828 18314TIP3 H225842 8.876 10.124 14.358 0.5140 -0.5095 0.3705 18315TIP3 OH225843 2.303 6.690 5.428 -0.0862 -0.2029 0.2783 18315TIP3 H125844 2.229 6.694 5.368 0.7335 0.8609 -0.7063 18315TIP3 H225845 2.332 6.781 5.437 0.8305 -0.5441 0.9807 18316TIP3 OH225846 3.328 0.502 13.614 -0.0668 0.2112 -0.0607 18316TIP3 H125847 3.291 0.559 13.682 0.8111 1.3628 -0.4991 18316TIP3 H225848 3.420 0.490 13.641 -0.1619 -0.7753 -0.1355 18317TIP3 OH225849 9.070 10.002 2.380 -0.1508 0.1608 0.2196 18317TIP3 H125850 9.067 10.070 2.313 0.9130 -0.2686 -0.2799 18317TIP3 H225851 9.150 9.953 2.361 0.8555 0.7844 2.5666 18318TIP3 OH225852 4.438 2.938 14.780 0.0333 0.6909 -0.3066 18318TIP3 H125853 4.464 2.903 14.695 1.3502 0.7750 0.0457 18318TIP3 H225854 4.494 3.015 14.793 0.4701 0.1779 1.0153 18319TIP3 OH225855 6.045 7.014 11.208 0.1798 -0.1381 -0.1902 18319TIP3 H125856 6.093 7.085 11.166 -0.6913 0.4679 -0.1746 18319TIP3 H225857 5.992 6.976 11.138 0.5096 -0.6769 -0.1586 18320TIP3 OH225858 10.659 6.589 4.375 -0.4184 -0.9846 -0.2366 18320TIP3 H125859 10.683 6.587 4.468 -0.1212 -2.1670 -0.3205 18320TIP3 H225860 10.717 6.655 4.337 -2.9822 2.2534 1.0180 18321TIP3 OH225861 8.993 2.498 12.072 0.2033 -0.0324 0.0029 18321TIP3 H125862 9.032 2.574 12.029 1.2724 0.1286 1.2038 18321TIP3 H225863 9.002 2.515 12.165 -0.4101 -1.1988 0.3003 18322TIP3 OH225864 11.400 8.721 11.306 0.1078 0.4109 0.5697 18322TIP3 H125865 11.416 8.633 11.341 0.5105 1.1528 2.3288 18322TIP3 H225866 11.433 8.717 11.216 2.9115 -0.4057 1.5307 18323TIP3 OH225867 0.336 8.943 3.225 -0.4693 -0.5829 -0.2876 18323TIP3 H125868 0.353 8.894 3.145 -0.5492 0.2928 -0.8592 18323TIP3 H225869 0.254 8.989 3.208 -0.1935 0.0629 0.0630 18324TIP3 OH225870 6.822 5.418 11.159 0.0118 0.3136 -0.1371 18324TIP3 H125871 6.857 5.436 11.072 0.5925 -1.1961 -0.2566 18324TIP3 H225872 6.733 5.387 11.144 -0.1192 0.6888 -0.1360 18325TIP3 OH225873 5.438 5.742 12.128 0.0789 -0.4091 -0.4906 18325TIP3 H125874 5.366 5.785 12.174 -1.3351 -2.7745 -0.3267 18325TIP3 H225875 5.398 5.703 12.051 0.9466 -2.4784 0.0237 18326TIP3 OH225876 5.435 1.094 2.814 -0.1178 0.1111 0.2680 18326TIP3 H125877 5.456 1.015 2.763 0.0637 0.3638 -0.0493 18326TIP3 H225878 5.520 1.128 2.841 -0.1788 0.4163 0.0740 18327TIP3 OH225879 4.059 10.461 11.889 0.1930 0.1963 -0.3233 18327TIP3 H125880 4.130 10.437 11.950 -1.2170 0.4513 1.5108 18327TIP3 H225881 4.052 10.386 11.830 0.6107 -0.7620 0.7915 18328TIP3 OH225882 2.263 8.252 11.524 -0.3290 -0.4287 0.4235 18328TIP3 H125883 2.218 8.207 11.452 -1.8739 0.4115 0.8354 18328TIP3 H225884 2.268 8.343 11.497 -0.6020 -0.1676 1.2338 18329TIP3 OH225885 7.454 9.677 13.318 0.2771 0.6499 0.5270 18329TIP3 H125886 7.547 9.670 13.300 0.5142 -0.0182 1.8547 18329TIP3 H225887 7.442 9.764 13.355 0.0214 1.4761 -1.3852 18330TIP3 OH225888 4.847 10.650 4.499 -0.2181 0.2024 -0.2412 18330TIP3 H125889 4.887 10.620 4.580 0.0119 0.1144 -0.3844 18330TIP3 H225890 4.848 10.573 4.442 0.7341 0.5784 -0.7474 18331TIP3 OH225891 5.455 1.211 15.325 -0.0029 0.2047 -0.4716 18331TIP3 H125892 5.361 1.195 15.332 -0.3639 1.6880 -1.2867 18331TIP3 H225893 5.464 1.306 15.334 1.8292 -0.1264 3.2051 18332TIP3 OH225894 8.487 9.050 0.473 -0.3354 0.0355 -0.0770 18332TIP3 H125895 8.496 9.145 0.466 0.8270 -0.0476 0.2040 18332TIP3 H225896 8.546 9.015 0.406 -1.7341 -0.4902 -1.0864 18333TIP3 OH225897 8.763 9.687 1.511 -0.3121 0.0767 -0.0745 18333TIP3 H125898 8.752 9.781 1.497 1.5857 0.5822 1.4569 18333TIP3 H225899 8.745 9.675 1.604 1.5028 -0.7113 0.2007 18334TIP3 OH225900 10.506 2.677 1.984 0.2476 0.2544 0.2600 18334TIP3 H125901 10.553 2.724 2.053 -1.2742 1.5010 0.5186 18334TIP3 H225902 10.507 2.738 1.909 -0.2168 -0.0406 0.0068 18335TIP3 OH225903 3.179 6.431 14.652 0.7012 -0.1150 -0.2803 18335TIP3 H125904 3.272 6.431 14.671 1.3558 -1.7606 -2.8427 18335TIP3 H225905 3.153 6.522 14.658 2.3897 0.3404 0.7729 18336TIP3 OH225906 8.477 3.022 15.229 -0.4938 0.4302 0.1427 18336TIP3 H125907 8.481 2.936 15.187 -1.0552 0.3685 0.2124 18336TIP3 H225908 8.434 3.006 15.313 -1.4580 0.9341 -0.2418 18337TIP3 OH225909 3.146 5.000 11.556 0.3232 0.3323 0.4818 18337TIP3 H125910 3.154 5.083 11.604 -0.1916 0.7033 -0.0577 18337TIP3 H225911 3.053 4.995 11.534 0.5697 0.2270 -0.5852 18338TIP3 OH225912 1.281 3.829 12.021 -0.4553 0.0448 -0.0983 18338TIP3 H125913 1.273 3.879 12.103 0.0447 0.1599 -0.1125 18338TIP3 H225914 1.268 3.894 11.952 -0.4722 0.0293 -0.1100 18339TIP3 OH225915 1.464 12.032 9.963 0.0401 -0.0993 -0.3910 18339TIP3 H125916 1.501 12.120 9.952 -1.9966 0.8485 -0.1500 18339TIP3 H225917 1.396 12.027 9.895 -0.4679 -1.1349 0.1823 18340TIP3 OH225918 11.230 6.066 1.301 0.1639 0.7143 0.0624 18340TIP3 H125919 11.190 6.046 1.385 1.6329 1.0806 0.8743 18340TIP3 H225920 11.243 5.981 1.259 -1.7521 0.5977 -0.4043 18341TIP3 OH225921 11.110 6.219 3.785 -0.2198 -0.0718 -0.2419 18341TIP3 H125922 11.021 6.253 3.774 0.1011 1.6017 1.8150 18341TIP3 H225923 11.165 6.297 3.795 1.1310 -1.1057 0.8195 18342TIP3 OH225924 8.243 6.053 13.251 -0.0004 0.7178 -0.6141 18342TIP3 H125925 8.175 6.100 13.299 0.2983 -1.0317 1.6905 18342TIP3 H225926 8.221 5.960 13.263 2.4166 0.1156 -0.3424 18343TIP3 OH225927 10.063 10.429 3.496 -0.1145 0.2294 0.4876 18343TIP3 H125928 10.129 10.363 3.475 1.6547 1.9519 0.4252 18343TIP3 H225929 10.015 10.442 3.415 2.5934 2.3135 -0.9229 18344TIP3 OH225930 8.072 11.003 2.520 0.3478 -0.2428 0.1259 18344TIP3 H125931 8.097 10.954 2.441 3.1806 0.4233 0.4910 18344TIP3 H225932 8.007 10.947 2.563 -0.0157 -1.4129 -1.8164 18345TIP3 OH225933 5.798 7.075 14.349 0.4008 0.2571 0.5009 18345TIP3 H125934 5.890 7.053 14.341 0.6027 1.4865 -1.2089 18345TIP3 H225935 5.780 7.131 14.273 -1.9595 -0.6598 0.2917 18346TIP3 OH225936 5.087 11.946 11.428 0.0602 -0.2038 0.2441 18346TIP3 H125937 5.138 12.016 11.388 1.0468 -0.3965 1.1377 18346TIP3 H225938 5.122 11.865 11.390 0.4283 -0.3394 0.8718 18347TIP3 OH225939 0.911 11.489 14.715 -0.2308 -0.3819 -0.4690 18347TIP3 H125940 0.948 11.495 14.803 -1.8048 -0.3478 0.2245 18347TIP3 H225941 0.979 11.524 14.657 0.6975 -0.1062 0.7698 18348TIP3 OH225942 7.430 11.689 2.421 0.0678 -0.2181 0.5763 18348TIP3 H125943 7.347 11.647 2.400 -0.7338 0.7976 1.6484 18348TIP3 H225944 7.493 11.616 2.424 -0.1988 -0.7635 -2.6846 18349TIP3 OH225945 5.142 2.231 11.377 -0.5327 -0.0484 0.0616 18349TIP3 H125946 5.237 2.241 11.373 -0.5421 -0.2109 -0.7968 18349TIP3 H225947 5.122 2.225 11.471 0.7113 -3.8151 0.2595 18350TIP3 OH225948 8.643 7.115 10.560 0.0644 -0.5292 -0.4496 18350TIP3 H125949 8.654 7.020 10.565 1.4183 -0.3153 1.5971 18350TIP3 H225950 8.603 7.129 10.474 -1.7381 -3.0604 -0.1470 18351TIP3 OH225951 1.791 10.044 14.684 -0.1349 0.1854 0.1204 18351TIP3 H125952 1.728 10.004 14.744 0.0816 -0.2117 0.0902 18351TIP3 H225953 1.867 10.062 14.739 -0.3467 0.8503 0.2025 18352TIP3 OH225954 4.258 1.395 2.439 -0.2923 0.3417 -0.1117 18352TIP3 H125955 4.323 1.438 2.384 -1.1122 2.4605 0.4868 18352TIP3 H225956 4.182 1.384 2.382 -0.1851 -0.0741 -0.1787 18353TIP3 OH225957 10.341 9.214 0.871 -0.0477 -0.4893 -0.7410 18353TIP3 H125958 10.288 9.165 0.809 0.3833 0.0438 -1.5407 18353TIP3 H225959 10.390 9.147 0.919 -0.9675 -0.9452 -0.4195 18354TIP3 OH225960 8.923 7.887 12.414 -0.1232 -0.3913 -0.0998 18354TIP3 H125961 8.931 7.873 12.508 0.5235 -0.9320 -0.2268 18354TIP3 H225962 8.972 7.967 12.397 0.4872 -0.7586 -0.0931 18355TIP3 OH225963 8.722 0.710 3.772 -0.3120 0.4646 0.0361 18355TIP3 H125964 8.771 0.770 3.716 0.8642 -0.8290 -0.3773 18355TIP3 H225965 8.630 0.725 3.750 0.0000 1.5551 -0.5956 18356TIP3 OH225966 0.043 4.255 5.291 -0.3569 -0.2992 -0.0426 18356TIP3 H125967 0.122 4.230 5.242 -1.7508 -1.9923 -1.5852 18356TIP3 H225968 0.041 4.195 5.366 -1.2027 -1.7284 -1.1491 18357TIP3 OH225969 9.999 1.969 4.446 -0.2206 0.2492 0.3457 18357TIP3 H125970 10.086 1.931 4.433 0.0652 0.3467 1.7348 18357TIP3 H225971 9.966 1.986 4.358 0.4094 -1.5008 -0.2715 18358TIP3 OH225972 2.757 5.452 15.414 -0.3342 0.3730 -0.2108 18358TIP3 H125973 2.718 5.366 15.429 -1.8654 1.4440 2.6705 18358TIP3 H225974 2.851 5.436 15.416 -0.5618 -1.1069 1.5610 18359TIP3 OH225975 2.956 11.227 14.272 0.2986 -0.4449 0.3668 18359TIP3 H125976 2.961 11.320 14.251 -2.0653 -0.5056 -0.7816 18359TIP3 H225977 3.047 11.198 14.271 1.1181 1.8660 0.9580 18360TIP3 OH225978 10.919 5.189 0.366 0.5425 0.9536 0.2868 18360TIP3 H125979 10.922 5.095 0.351 -0.3974 0.8503 0.6659 18360TIP3 H225980 10.971 5.226 0.295 2.9310 0.0388 1.4479 18361TIP3 OH225981 11.767 5.581 5.505 -0.4186 0.2170 -0.4186 18361TIP3 H125982 11.696 5.643 5.522 1.1694 1.5384 1.8816 18361TIP3 H225983 11.781 5.536 5.588 0.7057 -0.8446 -1.1404 18362TIP3 OH225984 7.053 9.604 12.776 -0.7298 0.0847 0.2924 18362TIP3 H125985 7.042 9.697 12.795 -1.8630 -0.5892 3.5057 18362TIP3 H225986 7.136 9.581 12.818 -1.2843 -0.6792 0.9918 18363TIP3 OH225987 10.272 9.086 9.341 0.2694 0.0674 -0.1706 18363TIP3 H125988 10.280 9.181 9.347 -0.4572 0.0919 0.6690 18363TIP3 H225989 10.178 9.070 9.344 0.3384 -0.6336 -1.2867 18364TIP3 OH225990 3.530 10.455 14.203 -0.1038 0.5409 0.3428 18364TIP3 H125991 3.444 10.491 14.226 0.0623 1.0362 0.2019 18364TIP3 H225992 3.590 10.492 14.268 -0.3487 -1.6950 1.9652 18365TIP3 OH225993 0.304 0.044 0.033 -0.5751 0.3619 -0.2519 18365TIP3 H125994 0.273 0.118 15.442 0.4182 0.2901 -0.9712 18365TIP3 H225995 0.232 12.105 0.032 -1.8216 1.6883 1.1822 18366TIP3 OH225996 7.195 9.247 2.970 -0.3458 0.4027 -0.4319 18366TIP3 H125997 7.115 9.285 2.934 -0.2491 1.4208 0.4015 18366TIP3 H225998 7.199 9.160 2.930 -1.3340 0.7109 -1.2572 18367TIP3 OH225999 2.010 5.107 11.255 0.0289 0.5482 0.4798 18367TIP3 H126000 2.019 5.107 11.160 0.6579 -0.1827 0.5270 18367TIP3 H226001 2.052 5.188 11.284 -1.0445 1.2745 0.0813 18368TIP3 OH226002 10.424 9.324 10.049 -0.0273 -0.4943 0.2065 18368TIP3 H126003 10.400 9.402 9.999 1.7929 -0.1506 -0.2047 18368TIP3 H226004 10.506 9.294 10.009 0.5666 -1.2147 1.8731 18369TIP3 OH226005 11.126 6.493 13.105 0.1888 0.5575 0.7264 18369TIP3 H126006 11.160 6.582 13.104 0.2467 0.5427 1.3579 18369TIP3 H226007 11.160 6.455 13.186 0.2306 -0.0658 0.4235 18370TIP3 OH226008 5.367 4.145 13.983 -0.0389 0.3460 -0.0297 18370TIP3 H126009 5.363 4.145 14.078 1.6763 0.0348 0.0878 18370TIP3 H226010 5.342 4.056 13.958 1.1816 -0.0989 0.2689 18371TIP3 OH226011 9.157 4.053 9.609 -0.4581 -0.1772 -1.2691 18371TIP3 H126012 9.161 4.013 9.522 0.1765 -1.8298 -0.5308 18371TIP3 H226013 9.114 4.137 9.595 -2.7286 -1.4786 -2.8037 18372TIP3 OH226014 8.773 11.948 13.034 -0.1122 0.1356 0.3462 18372TIP3 H126015 8.730 11.864 13.052 -1.2926 0.6864 0.1587 18372TIP3 H226016 8.758 11.963 12.941 2.8895 -0.9624 -0.4432 18373TIP3 OH226017 11.681 6.287 9.645 -0.3622 -0.9179 0.1821 18373TIP3 H126018 11.718 6.356 9.591 -3.4876 -0.8650 -2.1732 18373TIP3 H226019 11.684 6.323 9.734 -0.2173 1.4715 -0.7056 18374TIP3 OH226020 9.989 10.793 0.679 -0.3986 -0.2456 0.6935 18374TIP3 H126021 10.004 10.717 0.623 0.1433 0.4782 -0.1812 18374TIP3 H226022 10.074 10.838 0.680 -0.4860 -0.0848 1.8657 18375TIP3 OH226023 4.189 10.193 13.373 -0.5711 -0.2372 0.2027 18375TIP3 H126024 4.274 10.193 13.418 0.9101 0.3147 -2.4148 18375TIP3 H226025 4.170 10.100 13.358 -0.0692 -0.3361 0.1593 18376TIP3 OH226026 7.878 0.703 13.005 -0.1896 -0.1941 -0.3098 18376TIP3 H126027 7.866 0.700 12.910 -0.6761 1.9210 -0.3685 18376TIP3 H226028 7.946 0.638 13.023 -2.3457 -3.0813 -1.6500 18377TIP3 OH226029 4.941 1.810 1.566 0.8672 0.5821 -0.0364 18377TIP3 H126030 4.913 1.720 1.549 0.6015 0.9385 -1.7353 18377TIP3 H226031 4.874 1.864 1.523 1.6545 1.5511 -0.0873 18378TIP3 OH226032 5.392 11.968 4.721 -0.7959 -0.2932 -0.1001 18378TIP3 H126033 5.432 11.996 4.804 -0.9212 0.1223 -0.1781 18378TIP3 H226034 5.299 11.987 4.733 -0.6053 1.3954 -0.9755 18379TIP3 OH226035 1.703 5.690 11.066 0.3786 0.1737 -0.2875 18379TIP3 H126036 1.792 5.693 11.030 0.7479 1.0356 0.6584 18379TIP3 H226037 1.688 5.597 11.083 0.4295 -0.1964 -2.0226 18380TIP3 OH226038 10.834 1.043 0.036 -0.1623 -0.6414 -0.7420 18380TIP3 H126039 10.756 1.054 15.442 0.4073 0.9518 -1.3071 18380TIP3 H226040 10.832 1.119 0.094 1.0042 -0.5326 -0.8231 18381TIP3 OH226041 1.243 9.175 2.462 -0.1413 -0.1637 0.1222 18381TIP3 H126042 1.259 9.184 2.368 -1.2838 0.4677 -0.0256 18381TIP3 H226043 1.241 9.264 2.495 -0.7724 -0.3303 0.5573 18382TIP3 OH226044 6.962 0.158 11.204 -0.0110 0.3340 -0.0021 18382TIP3 H126045 6.954 0.116 11.289 0.2467 2.6401 1.2559 18382TIP3 H226046 7.050 0.196 11.205 -0.1229 0.6617 -1.1722 18383TIP3 OH226047 5.603 2.809 1.676 -0.3244 -0.2059 0.3308 18383TIP3 H126048 5.535 2.751 1.713 1.9816 -1.8059 2.4151 18383TIP3 H226049 5.633 2.860 1.751 1.1234 0.1006 -0.4306 18384TIP3 OH226050 10.522 4.790 2.408 0.0906 1.2050 -0.9900 18384TIP3 H126051 10.501 4.711 2.456 0.0420 1.0641 -1.2427 18384TIP3 H226052 10.518 4.765 2.316 1.3736 1.1576 -1.0518 18385TIP3 OH226053 9.114 11.144 11.568 0.3717 -0.1516 -0.3282 18385TIP3 H126054 9.129 11.230 11.608 -1.3367 -0.2737 0.6522 18385TIP3 H226055 9.202 11.107 11.557 1.0772 1.3216 0.0963 18386TIP3 OH226056 4.547 11.462 15.061 0.4151 -0.0279 0.1601 18386TIP3 H126057 4.593 11.464 15.145 -1.9681 -0.5686 1.5525 18386TIP3 H226058 4.475 11.524 15.071 -1.9708 -2.5702 -0.1317 18387TIP3 OH226059 4.097 8.321 11.616 -0.0307 0.0548 0.1095 18387TIP3 H126060 4.029 8.254 11.618 0.4311 -0.4174 0.2125 18387TIP3 H226061 4.067 8.388 11.678 0.0947 -0.6391 0.9409 18388TIP3 OH226062 7.543 9.864 9.560 -0.1311 0.1088 -0.1023 18388TIP3 H126063 7.551 9.821 9.645 -0.1957 -1.6223 -0.9295 18388TIP3 H226064 7.470 9.925 9.571 1.5244 1.8842 1.8216 18389TIP3 OH226065 2.904 9.925 12.575 -0.1512 -0.3473 -0.2053 18389TIP3 H126066 2.949 9.994 12.624 -0.4743 -0.1626 -0.1637 18389TIP3 H226067 2.823 9.910 12.623 -0.4566 -0.1845 -0.6595 18390TIP3 OH226068 7.832 2.268 12.459 0.2008 0.2935 -0.3341 18390TIP3 H126069 7.884 2.231 12.387 0.7473 0.2477 0.0804 18390TIP3 H226070 7.821 2.195 12.520 -0.2436 0.3388 -0.3572 18391TIP3 OH226071 6.211 7.595 13.845 -0.0287 -0.2016 -0.7734 18391TIP3 H126072 6.176 7.540 13.916 -0.3199 2.0395 0.9151 18391TIP3 H226073 6.275 7.652 13.888 0.3688 0.7094 -2.4838 18392TIP3 OH226074 12.079 9.504 0.481 -0.2814 0.0276 -0.0465 18392TIP3 H126075 12.108 9.433 0.537 2.5730 1.9267 1.1479 18392TIP3 H226076 12.035 9.566 0.540 0.5070 0.8877 -0.3327 18393TIP3 OH226077 2.516 6.446 15.390 -0.0646 0.4049 0.3108 18393TIP3 H126078 2.484 6.373 15.337 -1.1442 0.6585 0.5813 18393TIP3 H226079 2.591 6.410 15.438 -0.2374 -0.3578 0.0258 18394TIP3 OH226080 4.578 0.620 13.428 0.2082 -0.9050 0.0023 18394TIP3 H126081 4.526 0.694 13.461 -0.6555 -2.2229 1.7793 18394TIP3 H226082 4.662 0.627 13.474 0.7122 -0.1883 -0.9949 18395TIP3 OH226083 2.526 1.202 12.795 0.6814 -0.5427 -0.6946 18395TIP3 H126084 2.432 1.218 12.785 1.0109 1.4246 -1.1532 18395TIP3 H226085 2.543 1.212 12.889 0.5051 -0.3915 -0.6789 18396TIP3 OH226086 10.745 10.935 12.894 0.2867 -0.5966 0.0360 18396TIP3 H126087 10.662 10.911 12.855 0.5851 -1.0529 -0.3316 18396TIP3 H226088 10.734 10.919 12.988 -0.6025 0.9976 0.2343 18397TIP3 OH226089 5.400 5.905 15.213 -0.4696 0.2120 -0.3939 18397TIP3 H126090 5.377 5.812 15.209 -2.3338 0.6473 -0.2797 18397TIP3 H226091 5.493 5.904 15.236 -0.2733 -1.6223 -1.0398 18398TIP3 OH226092 4.377 10.624 10.913 -0.3248 -0.2666 0.2356 18398TIP3 H126093 4.320 10.559 10.872 0.4357 -0.6365 -0.2628 18398TIP3 H226094 4.351 10.707 10.874 -0.4727 -0.4451 -0.0498 18399TIP3 OH226095 7.029 2.851 3.875 0.3130 -0.8576 0.4025 18399TIP3 H126096 7.106 2.857 3.932 0.6064 -0.0836 -0.0477 18399TIP3 H226097 6.955 2.855 3.935 0.6076 -2.4766 0.9135 18400TIP3 OH226098 0.572 10.189 2.874 -0.3294 0.3768 -0.2531 18400TIP3 H126099 0.506 10.200 2.805 -0.6796 0.7291 0.1377 18400TIP3 H226100 0.592 10.278 2.903 1.2795 0.3940 -1.2489 18401TIP3 OH226101 9.676 4.215 11.803 0.4120 -0.0157 0.0491 18401TIP3 H126102 9.631 4.298 11.790 0.6226 -0.2341 -2.4623 18401TIP3 H226103 9.766 4.232 11.774 1.2456 -0.4107 2.1703 18402TIP3 OH226104 7.995 9.597 12.822 -0.1092 0.4200 -0.0368 18402TIP3 H126105 7.926 9.613 12.757 -0.6288 0.0333 0.4087 18402TIP3 H226106 7.955 9.619 12.906 0.3436 0.2879 0.2156 18403TIP3 OH226107 6.321 12.054 9.361 -0.0097 -0.7365 -0.0708 18403TIP3 H126108 6.401 12.014 9.327 0.7312 0.4743 0.1987 18403TIP3 H226109 6.279 12.092 9.283 0.1489 -0.5913 -0.0877 18404TIP3 OH226110 7.754 3.691 4.310 -0.5206 0.0576 -0.1432 18404TIP3 H126111 7.840 3.676 4.272 -0.3756 -0.0040 0.2056 18404TIP3 H226112 7.735 3.783 4.292 -1.4137 -0.5023 -2.2907 18405TIP3 OH226113 9.200 11.013 13.882 -0.2486 0.2334 0.5922 18405TIP3 H126114 9.260 10.939 13.878 -0.3016 0.2369 -1.0249 18405TIP3 H226115 9.207 11.046 13.971 1.3089 -0.4711 0.7500 18406TIP3 OH226116 4.234 11.131 10.101 -0.2619 0.2756 0.8075 18406TIP3 H126117 4.284 11.056 10.133 -0.0722 -0.4112 -0.9839 18406TIP3 H226118 4.149 11.125 10.145 0.3422 0.0272 1.9845 18407TIP3 OH226119 9.460 9.063 9.857 -0.3319 -0.6380 -0.7370 18407TIP3 H126120 9.425 8.974 9.849 -0.1672 -0.7477 -0.3038 18407TIP3 H226121 9.403 9.116 9.802 -1.7880 -0.6476 0.7016 18408TIP3 OH226122 11.412 7.608 4.495 0.5244 0.1855 0.3496 18408TIP3 H126123 11.429 7.695 4.459 2.5047 -0.9815 -1.8142 18408TIP3 H226124 11.445 7.614 4.585 -0.0102 1.8403 0.4821 18409TIP3 OH226125 3.877 1.629 15.442 -0.0504 0.3771 0.4308 18409TIP3 H126126 3.874 1.550 15.388 0.8068 1.1216 -0.7671 18409TIP3 H226127 3.832 1.605 0.062 2.0023 -2.0276 1.0065 18410TIP3 OH226128 0.734 3.287 0.291 -0.2333 0.0537 -0.5121 18410TIP3 H126129 0.812 3.325 0.251 -0.3425 0.0915 -0.6946 18410TIP3 H226130 0.720 3.205 0.242 -0.5973 0.2977 -0.8203 18411TIP3 OH226131 2.743 5.364 14.218 0.4825 0.3954 0.1724 18411TIP3 H126132 2.762 5.281 14.174 1.5221 1.1541 -0.8896 18411TIP3 H226133 2.828 5.392 14.253 0.5122 1.8107 -0.9527 18412TIP3 OH226134 5.575 2.021 3.346 -0.2521 -0.1701 -0.3486 18412TIP3 H126135 5.655 2.069 3.326 -0.6363 0.9576 0.7328 18412TIP3 H226136 5.603 1.931 3.358 0.8322 0.1850 -0.1351 18413TIP3 OH226137 3.751 7.078 0.514 -0.1483 0.2101 -0.4692 18413TIP3 H126138 3.690 7.133 0.464 -0.7432 -1.9248 -2.2541 18413TIP3 H226139 3.702 7.055 0.593 -1.0881 -0.2234 -1.1598 18414TIP3 OH226140 4.470 11.020 14.007 -0.1500 0.2192 -0.1473 18414TIP3 H126141 4.411 10.967 14.061 -0.9828 -0.1855 -1.3978 18414TIP3 H226142 4.411 11.070 13.951 0.6646 -1.2704 -2.4504 18415TIP3 OH226143 0.616 5.819 13.814 -0.3116 -0.3061 -0.0494 18415TIP3 H126144 0.522 5.835 13.825 0.0398 1.5615 0.6206 18415TIP3 H226145 0.649 5.899 13.775 1.0012 -1.0243 -0.4623 18416TIP3 OH226146 2.141 5.317 14.083 -0.1122 -0.3517 0.4634 18416TIP3 H126147 2.074 5.286 14.144 1.0077 -0.1326 1.8502 18416TIP3 H226148 2.164 5.240 14.031 -1.1646 -0.5106 0.2075 18417TIP3 OH226149 9.270 4.261 1.452 -0.3287 -0.0867 0.1275 18417TIP3 H126150 9.327 4.334 1.476 0.6375 -0.0953 -1.9621 18417TIP3 H226151 9.313 4.184 1.489 -0.7769 0.2437 1.3930 18418TIP3 OH226152 4.682 5.528 6.070 -0.2185 0.0247 0.0673 18418TIP3 H126153 4.726 5.476 6.138 0.6169 1.3889 0.5958 18418TIP3 H226154 4.753 5.573 6.024 -0.9266 0.6609 -0.4172 18419TIP3 OH226155 4.783 1.788 13.206 0.0391 -0.3857 -0.2184 18419TIP3 H126156 4.792 1.882 13.190 -1.2222 -0.0961 0.6551 18419TIP3 H226157 4.801 1.748 13.121 -0.4186 0.7199 -0.8558 18420TIP3 OH226158 4.439 1.324 9.177 -0.5134 -0.6094 0.5534 18420TIP3 H126159 4.344 1.324 9.166 -0.6142 -0.8334 1.3860 18420TIP3 H226160 4.470 1.259 9.114 -1.2739 -3.5555 2.9633 18421TIP3 OH226161 7.717 4.132 4.054 -0.4712 0.2498 0.3679 18421TIP3 H126162 7.670 4.092 3.980 -0.3262 0.1360 0.3352 18421TIP3 H226163 7.691 4.224 4.053 -1.5883 -0.0447 1.0492 18422TIP3 OH226164 3.866 2.032 12.932 -0.0759 -0.0340 0.2705 18422TIP3 H126165 3.781 1.993 12.916 -0.7713 1.4900 0.1028 18422TIP3 H226166 3.848 2.125 12.948 1.5837 0.4098 -0.2034 18423TIP3 OH226167 1.126 0.781 1.288 -0.0379 0.1541 -0.5285 18423TIP3 H126168 1.129 0.795 1.193 -0.0396 3.2382 -0.1789 18423TIP3 H226169 1.033 0.774 1.308 -0.0514 -0.2189 -0.7063 18424TIP3 OH226170 5.152 6.566 13.399 -0.3707 -0.1027 -0.4140 18424TIP3 H126171 5.209 6.518 13.339 0.4627 1.8041 -1.2422 18424TIP3 H226172 5.212 6.623 13.448 -1.4045 0.8641 -0.2340 18425TIP3 OH226173 6.805 8.109 13.958 -0.1450 -0.2794 0.3458 18425TIP3 H126174 6.782 8.121 13.866 0.2832 0.5050 0.3251 18425TIP3 H226175 6.724 8.080 14.000 -0.5197 0.0290 -0.1525 18426TIP3 OH226176 7.301 9.775 3.924 0.1265 0.1797 -0.6701 18426TIP3 H126177 7.390 9.741 3.910 0.1980 -0.4527 1.0503 18426TIP3 H226178 7.246 9.721 3.868 0.7355 0.1476 -1.2613 18427TIP3 OH226179 6.383 5.639 4.950 -0.1346 -0.2428 0.5895 18427TIP3 H126180 6.301 5.646 5.000 0.7446 -1.2037 2.2404 18427TIP3 H226181 6.403 5.729 4.925 -2.1883 -0.0825 -0.7472 18428TIP3 OH226182 10.899 2.586 10.587 -0.4518 -0.4425 0.7813 18428TIP3 H126183 10.980 2.577 10.636 1.2959 0.3029 -1.7755 18428TIP3 H226184 10.915 2.539 10.505 -1.1865 2.6474 -1.2945 18429TIP3 OH226185 11.405 5.982 3.852 -0.5118 -0.2224 0.2606 18429TIP3 H126186 11.351 5.909 3.820 -1.3551 0.5332 -0.0665 18429TIP3 H226187 11.455 5.943 3.924 0.1514 -1.5012 -0.8409 18430TIP3 OH226188 2.369 10.394 11.006 0.3086 -0.3940 0.1596 18430TIP3 H126189 2.441 10.371 11.065 -1.0761 -3.3081 0.8453 18430TIP3 H226190 2.299 10.424 11.064 0.4444 1.1897 -0.4230 18431TIP3 OH226191 2.511 7.397 5.275 -0.2250 -0.0157 0.4585 18431TIP3 H126192 2.421 7.420 5.298 -0.4211 -0.3242 0.0070 18431TIP3 H226193 2.503 7.341 5.198 0.3948 0.6457 -0.1040 18432TIP3 OH226194 9.718 4.932 1.829 -0.3954 0.3279 -0.6800 18432TIP3 H126195 9.646 4.995 1.822 -0.3068 0.3928 -1.0020 18432TIP3 H226196 9.747 4.919 1.739 -0.7439 -0.5598 -0.6798 18433TIP3 OH226197 10.381 8.371 5.670 -0.4353 0.0539 -0.1858 18433TIP3 H126198 10.371 8.347 5.578 -0.1454 -0.1013 -0.1762 18433TIP3 H226199 10.329 8.451 5.679 -0.3179 0.1723 -0.5275 18434TIP3 OH226200 10.362 4.007 4.786 -0.2113 0.8001 0.1598 18434TIP3 H126201 10.348 3.919 4.750 -1.4753 1.2868 -0.5971 18434TIP3 H226202 10.449 4.003 4.825 0.2050 -0.4642 -0.8333 18435TIP3 OH226203 6.117 10.072 14.931 0.7819 0.3413 -0.1365 18435TIP3 H126204 6.052 10.005 14.950 0.3940 -0.1533 -2.7275 18435TIP3 H226205 6.068 10.155 14.934 0.5441 0.1914 0.1048 18436TIP3 OH226206 6.218 2.815 11.796 0.3222 -0.0733 -0.2517 18436TIP3 H126207 6.269 2.818 11.877 0.0497 -0.3081 -0.0673 18436TIP3 H226208 6.267 2.756 11.739 -0.0020 -0.7101 0.1124 18437TIP3 OH226209 7.261 4.262 0.447 0.4238 0.3379 0.1229 18437TIP3 H126210 7.166 4.250 0.438 0.4919 -0.2360 0.1484 18437TIP3 H226211 7.270 4.326 0.517 0.0419 0.7046 -0.1579 18438TIP3 OH226212 5.207 7.021 13.336 0.0098 0.1435 0.1262 18438TIP3 H126213 5.124 7.059 13.307 -0.5444 -0.6829 0.5834 18438TIP3 H226214 5.184 6.972 13.415 0.7285 -1.0099 -0.3619 18439TIP3 OH226215 8.111 11.665 12.510 0.2373 0.7826 -0.4162 18439TIP3 H126216 8.174 11.699 12.573 1.5572 -1.0749 -0.6604 18439TIP3 H226217 8.032 11.718 12.524 0.4850 0.5132 2.7615 18440TIP3 OH226218 7.462 0.417 14.478 0.4435 0.1536 0.0839 18440TIP3 H126219 7.428 0.496 14.519 0.1345 -0.8510 1.8520 18440TIP3 H226220 7.544 0.445 14.437 0.6240 1.2793 1.1641 18441TIP3 OH226221 9.582 8.948 2.011 0.8049 0.0132 -0.5104 18441TIP3 H126222 9.520 8.992 1.954 0.2529 -0.9013 -0.6293 18441TIP3 H226223 9.667 8.962 1.969 0.4739 -0.1590 -1.2467 18442TIP3 OH226224 9.695 2.565 4.737 0.2453 0.5285 0.3198 18442TIP3 H126225 9.744 2.632 4.784 0.8848 0.6807 -0.5535 18442TIP3 H226226 9.750 2.487 4.742 -0.4276 0.0908 1.2035 18443TIP3 OH226227 8.954 4.771 2.270 0.3953 -0.1886 0.0640 18443TIP3 H126228 9.024 4.718 2.309 1.4197 -0.3669 -1.8933 18443TIP3 H226229 8.981 4.861 2.286 0.3440 -0.2564 0.5425 18444TIP3 OH226230 0.501 4.382 10.022 0.4850 0.0702 -0.0009 18444TIP3 H126231 0.535 4.294 10.008 -0.5230 0.0319 -2.6102 18444TIP3 H226232 0.410 4.378 9.992 0.7275 2.2304 -1.2317 18445TIP3 OH226233 5.415 3.283 13.233 -0.1852 0.0209 0.2122 18445TIP3 H126234 5.500 3.250 13.204 0.0763 0.2153 0.7451 18445TIP3 H226235 5.394 3.230 13.311 -1.5951 -1.5553 -1.1712 18446TIP3 OH226236 3.238 10.943 2.919 0.1995 0.2558 -0.0860 18446TIP3 H126237 3.303 10.884 2.880 -0.4901 -1.7600 1.6475 18446TIP3 H226238 3.155 10.897 2.911 -0.3753 0.9857 1.2914 18447TIP3 OH226239 11.855 3.955 3.687 0.6663 -0.2581 -0.1096 18447TIP3 H126240 11.865 4.037 3.638 -0.1190 -1.8393 -3.1122 18447TIP3 H226241 11.761 3.946 3.700 0.6336 -1.3233 -1.0060 18448TIP3 OH226242 10.765 10.903 1.331 0.2144 0.2190 -0.1015 18448TIP3 H126243 10.700 10.845 1.369 1.2970 -0.6652 0.4733 18448TIP3 H226244 10.796 10.956 1.404 -0.8665 1.6605 -0.6506 18449TIP3 OH226245 1.965 6.726 11.841 0.0216 -0.5831 0.2733 18449TIP3 H126246 1.870 6.734 11.830 0.0428 0.0701 0.5476 18449TIP3 H226247 1.982 6.632 11.835 -0.5659 -0.6547 -0.3674 18450TIP3 OH226248 4.869 7.854 14.685 -0.7082 -0.0871 -0.3024 18450TIP3 H126249 4.872 7.943 14.649 1.4516 -0.3104 -0.7991 18450TIP3 H226250 4.818 7.863 14.765 -1.2384 1.4388 -0.7683 18451TIP3 OH226251 9.352 5.877 13.468 0.6275 -0.0611 -0.0257 18451TIP3 H126252 9.272 5.874 13.520 1.6732 -0.8314 1.6074 18451TIP3 H226253 9.350 5.964 13.427 -1.9859 -0.7759 -1.6526 18452TIP3 OH226254 0.855 3.786 14.971 0.0044 -0.0365 -1.1029 18452TIP3 H126255 0.934 3.829 14.937 1.0565 -1.6092 -0.7670 18452TIP3 H226256 0.829 3.725 14.902 0.2062 -0.8665 -0.4687 18453TIP3 OH226257 1.221 6.227 9.898 0.1464 0.1424 0.6430 18453TIP3 H126258 1.314 6.244 9.880 0.2145 -1.5715 -0.9528 18453TIP3 H226259 1.175 6.300 9.855 0.6443 -0.7508 -1.5560 18454TIP3 OH226260 4.067 9.395 14.216 0.3784 -0.2228 0.5472 18454TIP3 H126261 4.136 9.349 14.265 0.5388 -0.3459 0.2132 18454TIP3 H226262 4.104 9.482 14.199 -0.0692 0.1645 1.4963 18455TIP3 OH226263 7.214 7.996 10.370 -0.5859 0.6312 -0.2990 18455TIP3 H126264 7.137 8.003 10.313 -0.9693 -2.0938 -0.2583 18455TIP3 H226265 7.195 7.921 10.427 0.7014 1.9431 2.0207 18456TIP3 OH226266 7.339 11.469 11.189 0.1251 -0.2195 -0.3159 18456TIP3 H126267 7.418 11.416 11.191 -0.6518 -1.4229 -0.4161 18456TIP3 H226268 7.328 11.498 11.280 3.0774 3.7722 -0.9696 18457TIP3 OH226269 9.013 4.114 13.475 0.7165 -0.0628 -0.4450 18457TIP3 H126270 9.059 4.098 13.557 -0.0395 0.5888 0.1211 18457TIP3 H226271 8.941 4.173 13.499 0.8231 0.5915 -1.6694 18458TIP3 OH226272 8.104 6.638 10.258 -0.0357 -0.0886 -0.3756 18458TIP3 H126273 8.141 6.579 10.324 -1.0419 0.0525 0.3273 18458TIP3 H226274 8.023 6.596 10.231 -0.3683 0.5796 -0.4372 18459TIP3 OH226275 6.972 0.696 10.424 0.8653 0.5958 -0.4318 18459TIP3 H126276 6.915 0.625 10.451 0.7632 0.3628 -1.2475 18459TIP3 H226277 7.059 0.670 10.455 1.0422 -0.4625 -1.7513 18460TIP3 OH226278 1.794 6.401 13.901 -0.6854 0.6136 -0.0181 18460TIP3 H126279 1.814 6.338 13.970 2.8257 0.5700 -0.8975 18460TIP3 H226280 1.783 6.484 13.947 -1.6619 0.0416 0.8223 18461TIP3 OH226281 10.149 11.548 12.849 0.3017 0.0503 0.1890 18461TIP3 H126282 10.232 11.557 12.896 -0.5296 -2.0216 2.2591 18461TIP3 H226283 10.140 11.454 12.835 -0.3627 0.4645 -2.6666 18462TIP3 OH226284 5.802 11.857 14.850 0.0561 0.1451 0.0335 18462TIP3 H126285 5.886 11.887 14.816 0.1286 -0.8363 -0.7156 18462TIP3 H226286 5.783 11.777 14.800 -1.7350 0.8109 -0.4268 18463TIP3 OH226287 8.728 7.675 11.278 0.2601 -0.3966 -0.1773 18463TIP3 H126288 8.812 7.629 11.281 1.5828 1.8950 2.1465 18463TIP3 H226289 8.674 7.632 11.344 -1.7683 -3.8816 -3.6919 18464TIP3 OH226290 10.963 7.428 4.199 0.6087 0.0159 -0.3314 18464TIP3 H126291 10.914 7.500 4.160 1.0648 0.3488 -0.3001 18464TIP3 H226292 11.055 7.451 4.184 0.7590 -0.5290 -0.2662 18465TIP3 OH226293 5.028 10.026 1.267 -0.3540 0.2110 -0.0009 18465TIP3 H126294 5.105 10.052 1.318 0.6318 -0.7960 -0.9013 18465TIP3 H226295 4.991 9.952 1.315 0.7536 -0.9377 -0.8302 18466TIP3 OH226296 11.207 2.547 12.211 0.5898 0.0030 -0.2606 18466TIP3 H126297 11.224 2.627 12.261 -0.4750 0.6827 -0.9386 18466TIP3 H226298 11.131 2.568 12.156 0.8560 -1.1734 -1.1381 18467TIP3 OH226299 3.442 4.970 10.282 0.2763 1.0783 -0.5491 18467TIP3 H126300 3.360 4.984 10.330 1.5091 1.1426 1.6418 18467TIP3 H226301 3.442 4.876 10.263 -0.4310 1.1261 -0.8152 18468TIP3 OH226302 6.298 2.218 9.973 -0.4524 0.0815 -0.0423 18468TIP3 H126303 6.307 2.278 9.899 -0.9621 0.0581 -0.1268 18468TIP3 H226304 6.365 2.151 9.957 -0.1169 0.4314 -0.1320 18469TIP3 OH226305 3.494 2.726 10.870 0.5646 0.3089 -0.2570 18469TIP3 H126306 3.454 2.811 10.887 1.0068 0.3258 0.7395 18469TIP3 H226307 3.422 2.663 10.878 0.3909 0.5098 -0.2440 18470TIP3 OH226308 6.348 10.013 13.999 -0.0380 0.5226 0.5506 18470TIP3 H126309 6.356 9.937 14.057 0.8579 1.3091 1.4733 18470TIP3 H226310 6.271 9.993 13.946 -1.4883 0.2117 2.6489 18471TIP3 OH226311 7.522 0.205 2.370 0.1047 -0.0064 0.6077 18471TIP3 H126312 7.450 0.144 2.391 -0.6674 -0.2396 -2.2101 18471TIP3 H226313 7.599 0.149 2.365 0.2519 0.0024 2.1795 18472TIP3 OH226314 0.521 1.496 4.236 0.2209 0.5653 0.6196 18472TIP3 H126315 0.569 1.460 4.310 -1.8831 -0.5573 1.5006 18472TIP3 H226316 0.458 1.556 4.275 -0.3700 0.5724 -0.3187 18473TIP3 OH226317 7.385 5.801 14.390 0.4577 0.4844 -1.1854 18473TIP3 H126318 7.419 5.741 14.456 3.0086 0.2450 -2.6022 18473TIP3 H226319 7.294 5.775 14.379 0.6818 -1.1469 0.3780 18474TIP3 OH226320 2.633 4.372 14.804 0.1577 0.2803 -0.8094 18474TIP3 H126321 2.593 4.285 14.811 -0.6852 0.7697 1.0112 18474TIP3 H226322 2.570 4.431 14.846 1.9534 1.3458 0.5251 18475TIP3 OH226323 9.989 8.319 11.493 -0.1466 -0.1194 0.2051 18475TIP3 H126324 9.982 8.264 11.570 0.4942 0.9719 1.0707 18475TIP3 H226325 10.078 8.304 11.461 0.1848 0.7235 0.7042 18476TIP3 OH226326 9.339 9.548 11.542 -0.5197 0.0564 -0.8717 18476TIP3 H126327 9.359 9.472 11.487 -2.1887 -1.3088 0.3128 18476TIP3 H226328 9.278 9.600 11.489 0.9443 0.8470 -1.8531 18477TIP3 OH226329 5.825 7.969 14.635 -0.1498 -0.3272 -0.7551 18477TIP3 H126330 5.798 8.001 14.721 0.7875 -0.2649 -0.4635 18477TIP3 H226331 5.810 7.875 14.637 -0.1836 -0.3156 -0.5355 18478TIP3 OH226332 7.100 2.150 11.223 0.4489 0.8239 -0.2888 18478TIP3 H126333 7.157 2.086 11.266 -0.4537 -1.0142 -1.6576 18478TIP3 H226334 7.077 2.212 11.293 -1.0387 -2.0337 1.9892 18479TIP3 OH226335 5.845 1.551 10.118 0.4125 0.0046 0.1590 18479TIP3 H126336 5.848 1.559 10.022 1.3842 -1.0031 0.0762 18479TIP3 H226337 5.885 1.632 10.150 -0.4023 0.5849 -0.2676 18480TIP3 OH226338 3.370 8.429 3.441 -0.0478 -0.0399 -0.8877 18480TIP3 H126339 3.374 8.507 3.497 2.0297 0.8651 -2.1691 18480TIP3 H226340 3.390 8.356 3.499 0.4026 0.6695 -0.1393 18481TIP3 OH226341 8.899 1.425 2.758 0.1809 0.1721 0.5153 18481TIP3 H126342 8.915 1.353 2.820 1.0056 -0.8972 -0.8563 18481TIP3 H226343 8.844 1.386 2.690 -0.4710 1.2323 0.4178 18482TIP3 OH226344 11.080 10.170 3.331 0.6959 0.0259 -0.5161 18482TIP3 H126345 11.016 10.106 3.361 -1.4969 2.5798 0.6542 18482TIP3 H226346 11.037 10.216 3.259 1.2383 1.6326 0.1227 18483TIP3 OH226347 9.421 7.649 2.396 -0.0254 0.2170 -0.0111 18483TIP3 H126348 9.453 7.722 2.344 -2.2447 1.7220 0.5968 18483TIP3 H226349 9.472 7.652 2.477 0.8141 0.2221 -0.5278 18484TIP3 OH226350 12.083 7.546 13.203 -0.1170 0.2408 0.0969 18484TIP3 H126351 12.031 7.596 13.140 -0.2298 -0.1195 -0.0993 18484TIP3 H226352 12.092 7.604 13.279 -1.8748 -0.1492 0.6494 18485TIP3 OH226353 7.395 8.919 10.086 -0.1034 -0.4130 0.0465 18485TIP3 H126354 7.371 9.009 10.106 -1.6726 -0.5979 -0.8498 18485TIP3 H226355 7.446 8.926 10.005 -0.1315 -0.3223 0.0363 18486TIP3 OH226356 0.717 3.591 11.710 0.3737 0.1634 0.1072 18486TIP3 H126357 0.766 3.636 11.780 -1.5407 1.6825 0.5855 18486TIP3 H226358 0.740 3.499 11.720 1.2192 0.5125 1.8733 18487TIP3 OH226359 11.212 9.458 12.837 -0.5811 -0.6960 -0.2437 18487TIP3 H126360 11.133 9.512 12.845 0.0593 0.0993 1.1279 18487TIP3 H226361 11.207 9.398 12.912 -0.1286 -0.9906 -0.4419 18488TIP3 OH226362 4.761 7.853 15.239 0.3809 -0.0499 -0.3951 18488TIP3 H126363 4.727 7.805 15.163 -0.0831 -2.0369 0.9847 18488TIP3 H226364 4.845 7.889 15.209 -0.3854 0.3139 -2.2117 18489TIP3 OH226365 1.386 2.847 1.869 -0.3357 -0.0361 -0.1817 18489TIP3 H126366 1.302 2.821 1.831 -0.9777 0.3643 0.9090 18489TIP3 H226367 1.452 2.814 1.807 -1.3254 0.8154 -1.7710 18490TIP3 OH226368 5.160 5.515 5.310 0.6502 -0.4828 -0.6764 18490TIP3 H126369 5.108 5.481 5.383 1.5177 -2.2250 -0.8261 18490TIP3 H226370 5.250 5.514 5.343 0.8120 0.8422 -1.0247 18491TIP3 OH226371 4.008 10.558 0.166 0.1768 0.3525 1.0122 18491TIP3 H126372 4.070 10.628 0.183 0.5453 0.0618 0.8664 18491TIP3 H226373 3.928 10.586 0.211 -0.3794 1.9002 -0.7931 18492TIP3 OH226374 7.657 5.128 11.452 -0.1582 0.5536 -0.5115 18492TIP3 H126375 7.694 5.200 11.503 -1.5572 1.1853 -0.3377 18492TIP3 H226376 7.595 5.171 11.393 -0.3057 -0.4199 -1.0665 18493TIP3 OH226377 6.411 4.560 4.049 -0.3346 0.0398 0.1370 18493TIP3 H126378 6.339 4.549 4.111 -0.2547 3.3034 0.9793 18493TIP3 H226379 6.481 4.505 4.084 -1.0914 -0.0532 1.6062 18494TIP3 OH226380 11.720 7.284 3.435 0.5794 -0.5530 -0.1366 18494TIP3 H126381 11.750 7.367 3.398 2.7375 -1.2338 -0.0235 18494TIP3 H226382 11.756 7.283 3.524 0.1382 -1.3905 0.0365 18495TIP3 OH226383 1.630 9.915 10.825 0.1900 0.9317 -0.1167 18495TIP3 H126384 1.541 9.889 10.800 0.6505 0.1167 -0.9662 18495TIP3 H226385 1.626 9.925 10.920 -0.6342 0.2211 -0.0676 18496TIP3 OH226386 1.296 6.534 5.730 -0.3480 -0.7604 -0.0275 18496TIP3 H126387 1.306 6.476 5.805 -0.0494 0.4483 0.9014 18496TIP3 H226388 1.305 6.622 5.766 -3.5056 0.0626 -0.8604 18497TIP3 OH226389 4.908 9.072 0.773 -0.0060 -0.2779 0.2489 18497TIP3 H126390 4.843 9.119 0.825 0.2297 3.2292 -2.2839 18497TIP3 H226391 4.990 9.121 0.787 0.7844 -1.2123 -0.8812 18498TIP3 OH226392 1.150 7.813 4.201 -0.2877 -0.4282 -0.3246 18498TIP3 H126393 1.060 7.831 4.174 0.1462 -1.3295 -2.6131 18498TIP3 H226394 1.187 7.899 4.220 -0.8127 0.2926 -2.3036 18499TIP3 OH226395 1.204 0.947 4.795 -0.2708 -0.4999 0.5359 18499TIP3 H126396 1.209 0.914 4.885 2.0825 1.4194 1.2408 18499TIP3 H226397 1.296 0.956 4.769 -0.8933 0.7091 -1.3891 18500TIP3 OH226398 5.618 11.877 4.026 0.1590 0.3697 -0.2319 18500TIP3 H126399 5.540 11.920 3.992 -0.3010 -0.1671 0.1370 18500TIP3 H226400 5.657 11.834 3.950 -0.0892 0.3611 -0.3549 18501TIP3 OH226401 8.053 1.741 14.379 -0.0124 -0.1125 0.0065 18501TIP3 H126402 8.098 1.714 14.298 0.0151 -0.3772 0.1095 18501TIP3 H226403 8.123 1.744 14.444 0.3828 2.2847 -0.4622 18502TIP3 OH226404 1.286 6.825 14.311 -0.2186 0.0865 0.0844 18502TIP3 H126405 1.242 6.893 14.260 -1.1988 -1.0432 -0.6278 18502TIP3 H226406 1.232 6.815 14.389 0.4119 0.7142 0.6169 18503TIP3 OH226407 8.463 9.978 0.258 -0.4097 0.4756 0.5820 18503TIP3 H126408 8.543 9.945 0.216 -1.8987 -0.0828 -2.0225 18503TIP3 H226409 8.483 9.976 0.352 2.7279 0.6949 0.0256 18504TIP3 OH226410 0.546 0.677 9.597 0.5042 -0.7349 -0.4990 18504TIP3 H126411 0.595 0.748 9.557 1.8843 0.0236 2.2540 18504TIP3 H226412 0.465 0.719 9.629 0.6843 -0.6862 -0.0957 18505TIP3 OH226413 9.927 7.609 13.493 -0.2027 0.2432 -0.2361 18505TIP3 H126414 9.889 7.688 13.454 -0.6823 -0.9255 -2.2837 18505TIP3 H226415 9.878 7.596 13.574 -1.4496 0.9632 -0.8473 18506TIP3 OH226416 7.551 2.606 4.252 -0.5643 -0.1949 0.0550 18506TIP3 H126417 7.462 2.633 4.230 -1.1617 -1.2444 1.0696 18506TIP3 H226418 7.542 2.515 4.279 0.7462 -0.1699 0.6447 18507TIP3 OH226419 2.107 8.053 2.169 0.1119 -0.0922 0.1482 18507TIP3 H126420 2.012 8.054 2.179 0.1556 1.4947 0.7493 18507TIP3 H226421 2.132 7.962 2.181 -1.3644 -0.6099 -0.4715 18508TIP3 OH226422 1.865 11.895 12.993 -0.1765 0.5941 0.2586 18508TIP3 H126423 1.801 11.935 12.934 0.6229 -0.2285 -1.2483 18508TIP3 H226424 1.906 11.968 13.038 -0.2821 1.3262 -0.7927 18509TIP3 OH226425 8.202 6.859 14.267 0.4662 0.6563 0.1999 18509TIP3 H126426 8.195 6.919 14.341 -0.3553 0.5892 0.1895 18509TIP3 H226427 8.242 6.911 14.197 2.6578 0.3144 1.1046 18510TIP3 OH226428 9.638 4.534 5.592 -0.3597 -0.0776 -0.2524 18510TIP3 H126429 9.664 4.539 5.501 -2.8897 -0.1658 -1.0687 18510TIP3 H226430 9.638 4.624 5.623 -1.8935 0.2792 -1.1577 18511TIP3 OH226431 0.871 5.610 11.556 0.6071 0.0757 -0.2095 18511TIP3 H126432 0.887 5.525 11.514 0.9766 0.9460 -1.9462 18511TIP3 H226433 0.818 5.658 11.492 0.7569 1.3110 0.5581 18512TIP3 OH226434 0.142 3.199 4.651 0.3056 0.5498 0.1849 18512TIP3 H126435 0.127 3.288 4.683 0.9233 0.9646 -0.6353 18512TIP3 H226436 0.189 3.156 4.722 0.8956 1.1936 0.2002 18513TIP3 OH226437 2.304 9.810 3.887 0.4188 -0.1175 0.4091 18513TIP3 H126438 2.369 9.742 3.906 0.2750 -0.4812 -0.3265 18513TIP3 H226439 2.343 9.862 3.818 0.3323 0.2624 0.6474 18514TIP3 OH226440 8.663 11.600 2.836 0.2057 0.0773 -0.1357 18514TIP3 H126441 8.595 11.568 2.896 0.3613 -0.2498 -0.1299 18514TIP3 H226442 8.730 11.532 2.838 0.0126 -0.1580 -1.0104 18515TIP3 OH226443 4.224 4.313 14.256 -0.6205 0.2970 -0.2150 18515TIP3 H126444 4.178 4.281 14.334 -1.9203 0.5306 -0.8541 18515TIP3 H226445 4.313 4.331 14.286 -0.9526 -0.1148 1.0848 18516TIP3 OH226446 0.703 11.982 12.690 0.2310 -0.6497 -0.6804 18516TIP3 H126447 0.677 11.975 12.782 3.5321 1.5240 0.5963 18516TIP3 H226448 0.779 11.923 12.682 -0.4041 -1.3169 -2.2434 18517TIP3 OH226449 12.049 6.767 10.667 -0.4076 -0.1395 0.5556 18517TIP3 H126450 12.037 6.765 10.573 1.1349 -0.3343 0.3389 18517TIP3 H226451 12.066 6.860 10.687 1.3615 -0.3896 0.3272 18518TIP3 OH226452 4.203 10.349 1.883 -0.1384 -0.2846 -0.7783 18518TIP3 H126453 4.116 10.356 1.922 -0.0263 0.7216 -0.6684 18518TIP3 H226454 4.197 10.273 1.824 -0.6781 -1.0514 0.2374 18519TIP3 OH226455 4.114 5.439 4.241 0.1598 -0.3550 -0.1656 18519TIP3 H126456 4.062 5.499 4.294 1.2051 1.1542 -0.8012 18519TIP3 H226457 4.063 5.430 4.160 0.2185 0.0152 -0.2429 18520TIP3 OH226458 1.555 9.580 14.064 0.1092 -0.3445 0.1995 18520TIP3 H126459 1.577 9.633 14.140 2.6567 -0.0877 -0.6369 18520TIP3 H226460 1.505 9.638 14.007 -0.4181 -0.0508 0.9490 18521TIP3 OH226461 3.852 11.366 11.027 -0.6639 0.2870 -0.2078 18521TIP3 H126462 3.820 11.302 10.963 -0.0118 0.7154 -0.9828 18521TIP3 H226463 3.841 11.451 10.984 -1.5933 0.7330 0.8418 18522TIP3 OH226464 5.684 2.545 13.769 -0.1246 0.4888 -0.2688 18522TIP3 H126465 5.680 2.449 13.774 -1.5198 0.3871 -2.3915 18522TIP3 H226466 5.770 2.566 13.806 1.0307 -1.7253 -1.4552 18523TIP3 OH226467 11.039 4.832 15.168 -0.3029 0.1589 -0.0444 18523TIP3 H126468 11.116 4.797 15.212 -0.2432 -0.3918 -0.5699 18523TIP3 H226469 11.050 4.808 15.076 -0.8229 0.5710 -0.2250 18524TIP3 OH226470 9.362 6.226 10.169 -0.1354 -0.6016 0.2199 18524TIP3 H126471 9.418 6.199 10.097 -1.8113 2.6820 -2.5718 18524TIP3 H226472 9.282 6.174 10.158 -0.7219 0.4992 -0.9031 18525TIP3 OH226473 0.960 2.342 12.540 -0.3942 -0.2382 -0.5540 18525TIP3 H126474 0.914 2.265 12.508 -2.2159 1.0008 -1.0823 18525TIP3 H226475 0.987 2.388 12.460 -0.5687 0.3595 -0.2763 18526TIP3 OH226476 11.740 3.282 10.754 0.1845 0.4420 -0.1990 18526TIP3 H126477 11.777 3.194 10.754 0.3567 0.4985 -0.9626 18526TIP3 H226478 11.798 3.333 10.810 1.4156 0.5722 -1.5378 18527TIP3 OH226479 9.123 9.934 10.667 -0.0091 0.5799 0.3678 18527TIP3 H126480 9.059 9.982 10.720 0.0484 -0.1975 1.1756 18527TIP3 H226481 9.137 9.853 10.716 -0.6373 -0.5957 -1.3140 18528TIP3 OH226482 2.883 1.839 13.195 0.2754 -0.3775 -0.0654 18528TIP3 H126483 2.848 1.797 13.274 -0.0092 0.2992 0.1782 18528TIP3 H226484 2.895 1.931 13.220 0.7535 -0.2771 -0.6295 18529TIP3 OH226485 5.155 4.974 13.449 0.2135 -0.4566 -0.5907 18529TIP3 H126486 5.139 4.888 13.488 -0.0750 0.3379 1.1046 18529TIP3 H226487 5.121 4.966 13.360 -0.7032 -1.7884 -0.1498 18530TIP3 OH226488 6.718 9.067 12.057 -0.3954 0.5129 0.2470 18530TIP3 H126489 6.628 9.093 12.076 -0.9022 -1.1816 0.3153 18530TIP3 H226490 6.751 9.032 12.139 0.5063 1.5201 0.3393 18531TIP3 OH226491 11.012 6.715 14.556 1.0783 -0.2125 -0.0003 18531TIP3 H126492 11.000 6.760 14.640 -0.0389 -0.5584 0.0419 18531TIP3 H226493 11.067 6.774 14.505 -0.6176 1.4225 -0.0821 18532TIP3 OH226494 10.661 10.413 3.683 -0.6440 0.6499 -0.2638 18532TIP3 H126495 10.755 10.421 3.695 -0.6830 -1.1885 1.8347 18532TIP3 H226496 10.648 10.324 3.650 -1.6459 0.7947 -0.2961 18533TIP3 OH226497 7.085 10.755 4.379 -0.2681 0.4125 -0.3736 18533TIP3 H126498 7.001 10.710 4.385 -0.7475 1.4974 1.9549 18533TIP3 H226499 7.139 10.713 4.446 0.4801 0.8598 -0.6869 18534TIP3 OH226500 11.031 11.111 9.354 0.4477 0.6141 0.2633 18534TIP3 H126501 11.052 11.035 9.410 2.3610 0.3264 -0.7755 18534TIP3 H226502 11.091 11.103 9.280 -0.7166 2.0627 -0.8738 18535TIP3 OH226503 7.258 11.022 2.441 -0.5549 -0.2253 0.3291 18535TIP3 H126504 7.200 10.984 2.506 -0.4689 1.9492 1.7497 18535TIP3 H226505 7.336 11.048 2.490 0.1102 0.1784 -0.8951 18536TIP3 OH226506 9.599 5.936 4.524 0.0530 0.2393 0.9082 18536TIP3 H126507 9.599 6.009 4.463 -3.3919 -0.9030 -0.7026 18536TIP3 H226508 9.556 5.970 4.602 0.9866 0.6448 1.2613 18537TIP3 OH226509 9.707 6.973 1.598 -0.3780 -0.6502 0.2815 18537TIP3 H126510 9.686 6.898 1.542 -0.7545 -0.1805 -0.2181 18537TIP3 H226511 9.707 6.937 1.687 1.7869 -1.7599 -0.0922 18538TIP3 OH226512 6.075 4.891 2.865 -0.3118 -0.1760 0.0568 18538TIP3 H126513 6.158 4.934 2.845 -1.2004 0.3097 -3.1491 18538TIP3 H226514 6.093 4.798 2.855 0.6612 -0.4003 3.0996 18539TIP3 OH226515 5.132 4.830 1.704 0.0849 -0.1657 0.5741 18539TIP3 H126516 5.128 4.815 1.609 3.4514 -1.7320 0.5481 18539TIP3 H226517 5.193 4.903 1.715 1.7043 -1.5873 1.5337 18540TIP3 OH226518 5.467 9.440 11.550 -0.1128 0.0491 -0.5455 18540TIP3 H126519 5.429 9.361 11.587 -0.6564 -0.1879 -1.5675 18540TIP3 H226520 5.401 9.508 11.565 -0.7170 -0.2329 -1.7934 18541TIP3 OH226521 7.803 7.230 10.529 0.2607 0.6108 -0.2630 18541TIP3 H126522 7.730 7.191 10.482 1.5318 -1.8933 -0.3195 18541TIP3 H226523 7.769 7.313 10.562 -1.6683 0.9397 -2.7677 18542TIP3 OH226524 11.188 4.231 13.276 -0.3336 -0.0758 0.1503 18542TIP3 H126525 11.146 4.233 13.362 1.3942 -0.2684 1.0308 18542TIP3 H226526 11.153 4.153 13.234 0.2021 -1.0463 1.4314 18543TIP3 OH226527 6.856 11.817 3.567 0.4996 0.0211 -0.3528 18543TIP3 H126528 6.844 11.741 3.624 0.6931 0.0636 -0.2546 18543TIP3 H226529 6.885 11.887 3.626 -4.4956 1.7048 0.5831 18544TIP3 OH226530 11.301 2.193 4.702 -0.4614 -0.1955 0.0425 18544TIP3 H126531 11.370 2.258 4.717 0.1669 -0.8565 0.1094 18544TIP3 H226532 11.230 2.219 4.761 0.2639 -0.2569 0.9721 18545TIP3 OH226533 7.167 0.383 4.086 0.6065 0.2276 -0.1536 18545TIP3 H126534 7.193 0.432 4.164 1.5745 -1.4024 0.5997 18545TIP3 H226535 7.248 0.369 4.039 0.0574 0.9791 -1.3653 18546TIP3 OH226536 10.826 12.045 3.175 0.4850 0.0194 -0.2824 18546TIP3 H126537 10.882 11.977 3.213 1.6682 1.3306 0.3964 18546TIP3 H226538 10.804 12.012 3.088 -0.1887 -1.8881 0.5624 18547TIP3 OH226539 3.222 12.062 0.079 -0.7419 0.2478 -0.1480 18547TIP3 H126540 3.132 12.049 0.049 -0.6672 -2.1962 0.5175 18547TIP3 H226541 3.265 11.978 0.065 0.9528 0.8182 1.2300 18548TIP3 OH226542 10.380 10.045 1.759 0.0542 -0.1338 0.1887 18548TIP3 H126543 10.350 10.089 1.680 1.1260 1.6137 0.7098 18548TIP3 H226544 10.436 9.974 1.728 2.0060 1.6730 -0.6676 18549TIP3 OH226545 2.269 12.041 2.503 -0.6459 -0.1090 0.8378 18549TIP3 H126546 2.292 11.953 2.474 4.2633 1.0519 0.3450 18549TIP3 H226547 2.287 12.042 2.597 -0.3122 0.4564 0.7751 18550TIP3 OH226548 4.669 1.723 4.045 -0.0806 -0.3496 -0.1437 18550TIP3 H126549 4.671 1.640 4.092 3.3590 0.2795 1.1147 18550TIP3 H226550 4.595 1.715 3.985 -1.6967 -3.1044 1.9853 18551TIP3 OH226551 2.499 1.320 14.515 -0.2261 -0.1816 -0.0125 18551TIP3 H126552 2.432 1.353 14.455 2.2590 3.9164 -0.9078 18551TIP3 H226553 2.508 1.388 14.581 3.0243 -0.4982 0.0266 18552TIP3 OH226554 1.160 4.373 13.009 -0.0749 -0.3190 -0.9029 18552TIP3 H126555 1.172 4.279 12.994 1.2069 -0.4547 0.6976 18552TIP3 H226556 1.248 4.410 12.999 -0.2668 0.4467 0.1086 18553TIP3 OH226557 10.203 11.917 2.570 0.1740 0.0806 0.0017 18553TIP3 H126558 10.159 11.961 2.497 -0.4673 0.2056 0.4507 18553TIP3 H226559 10.132 11.895 2.630 0.8720 1.8343 1.5825 18554TIP3 OH226560 11.798 2.249 6.591 -0.1757 0.2583 -0.0101 18554TIP3 H126561 11.872 2.298 6.626 -0.7491 1.5116 -0.4665 18554TIP3 H226562 11.834 2.163 6.568 0.9600 0.5958 0.4371 18555TIP3 OH226563 8.880 1.426 1.720 1.0190 -0.1891 -0.2794 18555TIP3 H126564 8.928 1.411 1.802 0.8243 -0.3056 -0.1851 18555TIP3 H226565 8.920 1.367 1.657 -0.5217 -2.0691 0.3824 18556TIP3 OH226566 11.141 3.933 12.307 0.4400 0.2917 -0.5057 18556TIP3 H126567 11.084 3.931 12.230 0.6533 0.4032 -0.6678 18556TIP3 H226568 11.208 3.998 12.286 -0.4370 1.5508 0.4562 18557TIP3 OH226569 4.454 8.730 0.450 -0.2252 -0.4836 -0.1887 18557TIP3 H126570 4.393 8.786 0.404 0.3509 -0.7197 -1.2708 18557TIP3 H226571 4.400 8.680 0.511 -0.8273 0.7283 0.3022 18558TIP3 OH226572 4.567 5.316 14.553 0.7007 -0.0283 -0.0877 18558TIP3 H126573 4.652 5.359 14.557 0.9167 -0.4871 0.3644 18558TIP3 H226574 4.528 5.346 14.471 1.0943 0.5615 -0.0611 18559TIP3 OH226575 9.985 8.767 12.098 0.1710 0.0833 0.1109 18559TIP3 H126576 9.949 8.678 12.099 0.6323 -0.1416 -1.3992 18559TIP3 H226577 10.052 8.766 12.167 0.6593 -0.9682 -0.3560 18560TIP3 OH226578 7.129 1.039 11.522 0.1572 -0.5508 -0.6280 18560TIP3 H126579 7.040 1.006 11.525 0.7652 -2.2338 -0.3237 18560TIP3 H226580 7.173 0.986 11.455 1.6516 -1.7306 1.1766 18561TIP3 OH226581 8.469 10.210 11.467 -0.5525 0.4508 -0.4205 18561TIP3 H126582 8.460 10.250 11.381 -0.9557 -0.9204 -1.0401 18561TIP3 H226583 8.401 10.251 11.520 -1.7461 -0.2697 -1.3716 18562TIP3 OH226584 11.538 1.798 1.932 -0.4048 0.0596 -0.6930 18562TIP3 H126585 11.550 1.827 2.022 -1.3741 -0.9398 -0.2216 18562TIP3 H226586 11.506 1.708 1.940 -3.2473 0.8815 -1.9512 18563TIP3 OH226587 10.505 0.186 10.249 -0.3171 -0.9292 0.7568 18563TIP3 H126588 10.414 0.169 10.228 -0.6982 1.5704 0.0303 18563TIP3 H226589 10.503 0.231 10.333 0.0821 0.4195 0.0721 18564TIP3 OH226590 7.223 8.124 12.044 0.1351 -0.1781 0.1996 18564TIP3 H126591 7.206 8.176 11.965 -2.9500 1.6162 1.8212 18564TIP3 H226592 7.241 8.190 12.111 1.7532 -1.6046 1.2252 18565TIP3 OH226593 5.009 6.043 13.726 -0.2811 0.1664 -0.2277 18565TIP3 H126594 4.947 6.019 13.795 -2.5214 3.2737 -0.9508 18565TIP3 H226595 5.088 6.067 13.774 -0.6799 -0.7645 0.9832 18566TIP3 OH226596 5.095 11.120 13.327 0.6301 -0.2381 0.0613 18566TIP3 H126597 5.126 11.038 13.287 -0.8006 -0.1612 -1.2647 18566TIP3 H226598 5.083 11.180 13.253 0.6456 0.8470 0.9126 18567TIP3 OH226599 0.871 4.305 4.133 0.0192 0.4246 -0.1401 18567TIP3 H126600 0.842 4.356 4.209 -0.7656 1.2116 -0.9409 18567TIP3 H226601 0.897 4.221 4.170 -2.4534 -0.0361 0.7789 18568TIP3 OH226602 10.329 4.266 2.878 -0.4102 0.0285 0.0794 18568TIP3 H126603 10.413 4.278 2.834 -0.5528 -2.1331 -0.8786 18568TIP3 H226604 10.336 4.319 2.958 1.4570 0.6898 -0.4799 18569TIP3 OH226605 6.402 11.253 4.739 -0.1001 0.5140 0.3328 18569TIP3 H126606 6.322 11.297 4.710 -1.1527 -1.0913 0.6811 18569TIP3 H226607 6.464 11.324 4.753 -1.4472 1.8089 0.0189 18570TIP3 OH226608 1.841 11.274 5.555 0.7301 -0.3267 -0.0016 18570TIP3 H126609 1.932 11.300 5.539 0.2670 1.7727 0.5102 18570TIP3 H226610 1.809 11.337 5.619 -0.1664 -3.0164 2.3998 18571TIP3 OH226611 9.021 1.024 11.036 0.2202 0.2587 -0.1406 18571TIP3 H126612 9.063 1.072 11.108 0.8150 0.8123 -0.8463 18571TIP3 H226613 8.934 1.004 11.070 0.5313 0.4005 0.7877 18572TIP3 OH226614 1.577 9.860 14.511 0.1954 -0.3130 0.1660 18572TIP3 H126615 1.613 9.890 14.595 -1.5280 -0.2656 0.9221 18572TIP3 H226616 1.539 9.939 14.472 1.5788 -0.1884 -1.0203 18573TIP3 OH226617 4.825 7.203 14.667 0.2335 0.4578 0.2906 18573TIP3 H126618 4.833 7.123 14.720 -0.2787 -0.1802 -0.5566 18573TIP3 H226619 4.791 7.172 14.583 -1.1102 1.7084 0.3266 18574TIP3 OH226620 7.346 0.804 12.651 -0.3389 -0.0629 0.3168 18574TIP3 H126621 7.343 0.853 12.733 2.3593 -1.5359 1.4582 18574TIP3 H226622 7.364 0.870 12.584 -3.7221 1.3329 0.6079 18575TIP3 OH226623 8.518 3.517 1.045 -0.0365 0.3541 0.3763 18575TIP3 H126624 8.499 3.608 1.067 2.2239 1.0107 -0.2063 18575TIP3 H226625 8.470 3.501 0.963 -0.6507 0.9070 0.6190 18576TIP3 OH226626 6.325 7.856 11.176 0.0218 -0.2574 -0.1560 18576TIP3 H126627 6.284 7.777 11.212 -0.4415 0.0601 0.0097 18576TIP3 H226628 6.255 7.899 11.127 0.1738 0.2555 0.0761 18577TIP3 OH226629 2.189 7.317 13.646 -0.2912 0.0688 0.2616 18577TIP3 H126630 2.160 7.242 13.697 -0.4263 -1.1234 -1.5103 18577TIP3 H226631 2.285 7.308 13.643 -0.3106 -0.0509 0.0160 18578TIP3 OH226632 5.574 8.936 11.476 -0.0662 -0.1561 0.1201 18578TIP3 H126633 5.660 8.974 11.457 -0.9045 1.0993 -1.3546 18578TIP3 H226634 5.560 8.954 11.569 1.7181 -1.4109 0.6916 18579TIP3 OH226635 8.605 9.163 3.453 -0.0091 0.3777 0.2006 18579TIP3 H126636 8.641 9.245 3.418 0.9224 -1.0498 -2.5095 18579TIP3 H226637 8.682 9.113 3.480 -0.1652 -1.0662 -1.7970 18580TIP3 OH226638 11.670 5.508 15.247 -0.4197 0.4250 -0.1942 18580TIP3 H126639 11.605 5.553 15.300 1.1263 1.0017 1.3154 18580TIP3 H226640 11.745 5.496 15.305 -0.1829 -2.8527 -0.9774 18581TIP3 OH226641 8.885 2.399 2.953 0.1820 -0.4505 0.3509 18581TIP3 H126642 8.903 2.324 3.009 1.2953 0.9444 1.9858 18581TIP3 H226643 8.972 2.428 2.924 0.1265 2.0344 2.3475 18582TIP3 OH226644 10.231 10.702 2.317 -0.2786 0.9223 -0.2245 18582TIP3 H126645 10.153 10.647 2.310 -0.0600 0.6333 -0.3703 18582TIP3 H226646 10.210 10.763 2.388 -1.3132 1.9460 -1.3609 18583TIP3 OH226647 10.937 0.163 11.527 -0.0937 -0.4436 0.4768 18583TIP3 H126648 10.855 0.115 11.541 -0.7241 0.3133 -0.4697 18583TIP3 H226649 10.911 0.255 11.529 0.4251 -0.2063 -1.5302 18584TIP3 OH226650 1.028 9.909 11.077 0.2204 0.6185 -0.1104 18584TIP3 H126651 1.001 9.826 11.038 -0.6403 1.2340 -0.8790 18584TIP3 H226652 1.118 9.922 11.045 1.0608 -0.8728 1.5057 18585TIP3 OH226653 4.903 0.504 1.345 0.2183 -0.4487 -0.0990 18585TIP3 H126654 4.834 0.437 1.343 -0.5817 0.3636 -0.7407 18585TIP3 H226655 4.874 0.567 1.410 0.6811 -0.4245 0.0869 18586TIP3 OH226656 1.069 9.069 3.975 -0.3595 0.2040 -0.1130 18586TIP3 H126657 0.992 9.013 3.986 -1.4081 1.3802 -1.1656 18586TIP3 H226658 1.071 9.124 4.053 0.4745 -0.9941 0.7591 18587TIP3 OH226659 7.031 7.534 11.627 -0.2098 0.1487 -0.1429 18587TIP3 H126660 7.024 7.447 11.666 0.7713 -0.1876 -0.6826 18587TIP3 H226661 6.964 7.535 11.559 -0.9644 0.2256 0.5831 18588TIP3 OH226662 8.099 6.854 9.814 -0.2610 0.3338 0.3404 18588TIP3 H126663 8.138 6.769 9.794 0.6937 0.8828 -0.2080 18588TIP3 H226664 8.149 6.885 9.890 -1.2904 -0.0322 1.1911 18589TIP3 OH226665 8.726 8.278 11.291 0.4088 -0.2767 0.0697 18589TIP3 H126666 8.797 8.215 11.282 -1.4188 -2.6602 1.2202 18589TIP3 H226667 8.689 8.285 11.202 0.8424 -0.5549 -0.1340 18590TIP3 OH226668 0.471 9.111 3.749 0.0063 -0.2417 -0.0704 18590TIP3 H126669 0.460 9.067 3.664 -2.3059 2.1803 -1.1743 18590TIP3 H226670 0.382 9.140 3.772 0.7940 0.3296 2.5667 18591TIP3 OH226671 8.413 9.116 12.134 0.7651 0.2017 -0.2447 18591TIP3 H126672 8.422 9.022 12.120 2.3226 0.5296 -1.7734 18591TIP3 H226673 8.501 9.146 12.156 0.0697 1.1639 1.4589 18592TIP3 OH226674 0.580 3.399 2.033 0.0191 0.0422 0.1659 18592TIP3 H126675 0.494 3.358 2.028 0.7123 -1.3376 -1.3422 18592TIP3 H226676 0.634 3.336 2.081 0.9709 -0.6282 -1.7184 18593TIP3 OH226677 5.907 4.241 2.146 0.1524 -0.3997 0.5705 18593TIP3 H126678 5.933 4.327 2.114 1.9425 -0.5487 1.5046 18593TIP3 H226679 5.839 4.259 2.211 0.6324 0.3114 0.8792 18594TIP3 OH226680 0.461 11.330 0.744 -0.2944 0.8946 -0.1458 18594TIP3 H126681 0.414 11.358 0.823 -0.7065 -0.2377 0.0259 18594TIP3 H226682 0.532 11.393 0.735 -0.1860 0.9933 1.1862 18595TIP3 OH226683 2.648 11.545 11.599 0.1781 -0.1771 -0.1085 18595TIP3 H126684 2.652 11.511 11.509 -4.2570 0.3481 -0.7169 18595TIP3 H226685 2.643 11.467 11.653 2.2638 -0.4852 -0.2608 18596TIP3 OH226686 10.798 9.895 11.540 -0.3130 -0.0967 -0.8336 18596TIP3 H126687 10.863 9.922 11.605 -1.7600 -2.0506 1.6265 18596TIP3 H226688 10.843 9.900 11.456 2.3335 0.5625 0.5396 18597TIP3 OH226689 10.415 2.869 11.584 0.2407 -0.2448 0.6299 18597TIP3 H126690 10.448 2.779 11.574 -0.7736 -0.5956 0.3270 18597TIP3 H226691 10.406 2.901 11.494 -0.6989 -0.3364 0.6816 18598TIP3 OH226692 0.449 6.861 14.478 0.1287 0.2843 -0.7069 18598TIP3 H126693 0.533 6.817 14.472 0.3642 0.6643 -0.2693 18598TIP3 H226694 0.455 6.932 14.414 0.1933 0.3935 -0.5797 18599TIP3 OH226695 6.613 1.893 3.874 -0.7943 0.2734 0.2049 18599TIP3 H126696 6.687 1.833 3.861 -0.7240 0.2733 0.6068 18599TIP3 H226697 6.600 1.895 3.968 -2.3892 -1.0213 0.0456 18600TIP3 OH226698 11.030 9.879 13.886 0.0721 0.4164 -0.0798 18600TIP3 H126699 11.051 9.831 13.966 0.5222 -0.8218 -0.9146 18600TIP3 H226700 10.977 9.818 13.834 -1.8557 1.8831 0.0585 18601TIP3 OH226701 0.813 11.158 10.142 -0.5038 -0.1838 -0.1158 18601TIP3 H126702 0.834 11.105 10.065 0.4926 -2.3633 1.5099 18601TIP3 H226703 0.750 11.223 10.111 0.8039 -0.1316 -3.0009 18602TIP3 OH226704 2.903 8.273 1.633 -0.0207 0.6737 0.5444 18602TIP3 H126705 2.984 8.242 1.593 -0.5277 -0.0672 0.0405 18602TIP3 H226706 2.912 8.253 1.726 0.1582 0.0898 0.4048 18603TIP3 OH226707 2.394 1.795 0.466 -0.5203 -0.0276 0.4553 18603TIP3 H126708 2.478 1.786 0.510 0.1914 2.1059 -0.3559 18603TIP3 H226709 2.399 1.735 0.391 0.6671 0.7738 -0.1264 18604TIP3 OH226710 12.024 6.818 11.953 0.3227 -0.7084 0.2049 18604TIP3 H126711 12.006 6.879 12.024 -0.0665 -0.3436 -0.1937 18604TIP3 H226712 12.055 6.738 11.996 0.7971 -0.2448 0.7331 18605TIP3 OH226713 8.337 6.463 3.910 -0.1466 0.5725 -0.7095 18605TIP3 H126714 8.322 6.385 3.963 1.0443 1.9419 1.8053 18605TIP3 H226715 8.250 6.501 3.899 -0.3450 0.8276 1.2926 18606TIP3 OH226716 6.156 9.253 3.537 -0.2788 -0.0685 0.3308 18606TIP3 H126717 6.083 9.316 3.546 0.1923 0.4177 0.8012 18606TIP3 H226718 6.134 9.203 3.458 -1.0453 0.1780 0.3749 18607TIP3 OH226719 1.512 7.681 12.621 -0.9004 -0.2488 0.1338 18607TIP3 H126720 1.541 7.596 12.589 -1.6315 0.1775 -1.7905 18607TIP3 H226721 1.470 7.723 12.546 -1.8336 1.2530 1.4092 18608TIP3 OH226722 5.840 4.930 14.825 0.5723 -0.5200 0.4085 18608TIP3 H126723 5.929 4.966 14.824 1.3820 -2.4296 0.0963 18608TIP3 H226724 5.845 4.856 14.886 -1.0139 -0.1929 0.9664 18609TIP3 OH226725 10.651 6.196 11.693 -0.2727 0.0031 0.1191 18609TIP3 H126726 10.617 6.254 11.760 -1.3414 -0.1863 -0.2474 18609TIP3 H226727 10.580 6.134 11.676 -0.6011 0.9019 -2.2059 18610TIP3 OH226728 9.322 0.657 9.878 0.2141 -0.1360 -0.9251 18610TIP3 H126729 9.285 0.654 9.966 0.7782 0.4395 -0.6575 18610TIP3 H226730 9.273 0.591 9.829 -1.1952 0.6389 -0.6017 18611TIP3 OH226731 1.170 2.243 14.945 -0.2874 0.0160 -0.3317 18611TIP3 H126732 1.160 2.165 14.891 -1.4740 -0.0598 -0.0182 18611TIP3 H226733 1.239 2.219 15.008 -0.1807 -0.5362 -0.6473 18612TIP3 OH226734 12.013 0.921 11.646 -0.2420 -0.1450 0.0909 18612TIP3 H126735 12.054 0.952 11.565 -1.1141 0.4992 -0.1105 18612TIP3 H226736 11.928 0.886 11.619 -0.1423 -0.8151 0.6056 18613TIP3 OH226737 10.835 11.469 1.169 -0.0028 -0.3595 -0.5657 18613TIP3 H126738 10.861 11.413 1.096 -1.2221 0.3751 -1.6133 18613TIP3 H226739 10.870 11.555 1.147 1.6314 -0.5999 0.9064 18614TIP3 OH226740 9.569 9.223 1.319 -0.1138 0.2792 0.3636 18614TIP3 H126741 9.581 9.284 1.392 2.5407 -0.4302 0.6202 18614TIP3 H226742 9.606 9.269 1.243 1.0247 -0.5925 0.3640 18615TIP3 OH226743 1.211 5.255 1.808 -0.8127 -0.6863 -0.0279 18615TIP3 H126744 1.280 5.316 1.783 0.2564 -0.8975 2.1624 18615TIP3 H226745 1.203 5.196 1.733 0.2985 0.2756 -0.9398 18616TIP3 OH226746 4.867 6.977 5.056 -0.2902 -0.1077 0.4742 18616TIP3 H126747 4.934 6.927 5.104 -1.2756 -0.2237 1.7979 18616TIP3 H226748 4.829 6.913 4.995 1.1168 0.0899 -0.6475 18617TIP3 OH226749 9.736 2.884 10.743 -0.7009 -0.3367 -0.4615 18617TIP3 H126750 9.799 2.817 10.720 -1.3593 -0.7280 -1.1602 18617TIP3 H226751 9.651 2.846 10.721 -1.1784 0.2269 0.3391 18618TIP3 OH226752 8.943 7.415 12.601 -0.0756 0.3558 0.0641 18618TIP3 H126753 8.874 7.453 12.546 -0.1092 0.4225 0.1513 18618TIP3 H226754 8.956 7.327 12.566 -0.8064 0.0267 0.5865 18619TIP3 OH226755 8.908 2.476 11.161 -0.2540 -0.0547 -0.1297 18619TIP3 H126756 8.959 2.541 11.111 -1.0296 0.4940 -0.2291 18619TIP3 H226757 8.899 2.402 11.101 0.4085 -0.1485 -0.1191 18620TIP3 OH226758 2.630 2.080 15.451 -0.9146 -0.3019 -0.1609 18620TIP3 H126759 2.680 2.155 15.420 -0.2442 -0.1793 1.1464 18620TIP3 H226760 2.539 2.110 15.451 -1.0196 -0.4826 -2.4211 18621TIP3 OH226761 9.173 5.392 2.885 -0.0435 0.1258 -0.1640 18621TIP3 H126762 9.252 5.341 2.901 -1.0834 -1.7653 -0.8057 18621TIP3 H226763 9.133 5.402 2.972 0.4382 0.3357 0.0391 18622TIP3 OH226764 10.966 0.294 0.002 0.4857 0.5646 -0.2599 18622TIP3 H126765 10.920 0.242 0.068 0.5410 0.1469 -0.5405 18622TIP3 H226766 10.915 0.374 15.455 0.5519 0.6734 0.3794 18623TIP3 OH226767 8.387 4.632 9.914 -0.8836 -0.8216 -0.4146 18623TIP3 H126768 8.311 4.596 9.867 -0.1929 -0.7361 -1.6431 18623TIP3 H226769 8.453 4.563 9.909 -1.2018 -1.3385 1.5993 18624TIP3 OH226770 8.215 3.810 3.619 0.4322 -0.0449 -0.5133 18624TIP3 H126771 8.283 3.840 3.679 -0.9287 0.1851 0.9897 18624TIP3 H226772 8.208 3.879 3.553 1.1441 0.2738 -0.2555 18625TIP3 OH226773 1.059 7.911 1.564 0.4379 0.5039 0.0600 18625TIP3 H126774 1.003 7.960 1.625 0.8778 2.3806 -0.9855 18625TIP3 H226775 1.148 7.926 1.596 0.6457 1.2054 -0.8108 18626TIP3 OH226776 11.439 5.670 5.351 0.1009 -0.2014 -0.2610 18626TIP3 H126777 11.458 5.672 5.258 -0.8269 0.8750 -0.4543 18626TIP3 H226778 11.401 5.583 5.366 -0.7439 0.0082 -1.1142 18627TIP3 OH226779 11.011 8.322 11.619 0.1511 -0.2705 -0.0844 18627TIP3 H126780 11.082 8.358 11.566 0.0784 -0.8478 -0.5835 18627TIP3 H226781 10.932 8.341 11.570 -0.1913 1.5051 1.0802 18628TIP3 OH226782 10.867 7.022 3.875 0.1294 -0.5148 0.1903 18628TIP3 H126783 10.929 6.990 3.941 -0.8884 0.3371 1.6085 18628TIP3 H226784 10.823 6.943 3.843 1.1411 -1.0072 -0.0211 18629TIP3 OH226785 11.870 12.042 14.271 -0.9220 0.8366 -0.9800 18629TIP3 H126786 11.818 11.970 14.237 -0.8384 0.9273 -1.3017 18629TIP3 H226787 11.896 12.092 14.194 0.1784 0.4385 -0.8971 18630TIP3 OH226788 2.403 10.611 14.664 -0.0333 0.6775 0.1721 18630TIP3 H126789 2.361 10.592 14.748 1.7582 1.6838 1.3423 18630TIP3 H226790 2.330 10.632 14.606 -1.2953 0.3443 1.5690 18631TIP3 OH226791 4.498 10.632 3.811 0.0177 -0.2295 0.5097 18631TIP3 H126792 4.489 10.691 3.736 -1.7192 0.7682 1.4600 18631TIP3 H226793 4.518 10.547 3.771 0.9094 0.6328 -0.9699 18632TIP3 OH226794 10.324 6.348 3.453 -0.1211 -0.3252 0.3409 18632TIP3 H126795 10.255 6.296 3.410 0.6336 -0.6549 -0.4956 18632TIP3 H226796 10.379 6.379 3.381 0.1495 0.6126 0.9397 18633TIP3 OH226797 7.429 9.371 1.808 0.2965 0.4351 -0.1947 18633TIP3 H126798 7.472 9.301 1.857 -0.6420 -0.4399 -0.5826 18633TIP3 H226799 7.365 9.326 1.753 1.2510 1.3759 -2.1864 18634TIP3 OH226800 9.536 4.337 13.386 0.1942 -0.2390 0.4232 18634TIP3 H126801 9.457 4.306 13.341 -0.6487 0.8422 1.1315 18634TIP3 H226802 9.538 4.287 13.468 1.4117 -1.7794 -0.4826 18635TIP3 OH226803 5.482 1.876 5.743 0.3300 -0.8444 0.2886 18635TIP3 H126804 5.429 1.954 5.728 1.3159 0.0642 1.3526 18635TIP3 H226805 5.428 1.819 5.798 0.4562 0.1023 1.4230 18636TIP3 OH226806 3.681 8.659 2.725 -0.1659 0.0638 0.3118 18636TIP3 H126807 3.760 8.621 2.763 1.0423 2.7970 0.8004 18636TIP3 H226808 3.609 8.609 2.764 1.1981 -0.2589 2.6397 18637TIP3 OH226809 5.926 1.254 12.105 -0.0649 -0.3489 0.2378 18637TIP3 H126810 5.948 1.161 12.102 -2.5538 -0.9995 -3.2067 18637TIP3 H226811 5.861 1.261 12.175 -2.2111 -1.9123 -1.4811 18638TIP3 OH226812 1.532 5.872 11.488 0.1513 0.4121 0.0401 18638TIP3 H126813 1.547 5.958 11.527 -1.2950 0.6909 0.0464 18638TIP3 H226814 1.559 5.882 11.397 0.3351 0.7665 0.1316 18639TIP3 OH226815 9.186 2.099 11.876 -0.2603 0.0374 -0.0006 18639TIP3 H126816 9.146 2.181 11.846 0.9520 0.8926 0.6246 18639TIP3 H226817 9.239 2.124 11.952 0.0408 -1.3509 0.2773 18640TIP3 OH226818 8.427 4.708 15.454 0.4022 -0.1855 -0.3811 18640TIP3 H126819 8.340 4.718 15.415 0.8551 -0.7635 -1.6180 18640TIP3 H226820 8.443 4.791 0.039 -0.5968 0.1162 -0.5534 18641TIP3 OH226821 6.405 8.048 10.772 1.0449 0.4045 0.2494 18641TIP3 H126822 6.408 7.957 10.801 1.4600 0.3699 0.1046 18641TIP3 H226823 6.437 8.098 10.847 0.7159 0.4382 0.3661 18642TIP3 OH226824 9.288 8.499 3.283 0.0110 -1.1626 -0.1925 18642TIP3 H126825 9.357 8.433 3.278 2.0707 0.8825 -0.3595 18642TIP3 H226826 9.314 8.566 3.220 -2.0327 -0.2000 -0.0762 18643TIP3 OH226827 11.181 0.072 0.574 0.6723 0.1493 0.2551 18643TIP3 H126828 11.153 0.152 0.530 -0.8520 0.1105 1.0927 18643TIP3 H226829 11.276 0.072 0.565 0.8087 2.5155 1.0010 18644TIP3 OH226830 4.901 11.666 10.572 -0.0916 -0.4146 -0.1792 18644TIP3 H126831 4.974 11.628 10.621 0.5099 -1.3029 -1.6999 18644TIP3 H226832 4.852 11.591 10.539 -0.6018 0.1638 -0.7783 18645TIP3 OH226833 0.326 9.454 13.221 -0.2289 0.0758 0.0298 18645TIP3 H126834 0.382 9.376 13.228 -1.7762 -1.1822 -0.8602 18645TIP3 H226835 0.243 9.427 13.261 -0.2300 1.9157 1.3959 18646TIP3 OH226836 6.455 4.548 9.695 -0.4386 -0.6622 -0.4583 18646TIP3 H126837 6.515 4.494 9.644 2.5972 2.4553 -0.5623 18646TIP3 H226838 6.399 4.485 9.741 -0.8170 -3.7071 -4.5181 18647TIP3 OH226839 7.919 1.938 2.931 0.0675 -0.3657 0.1967 18647TIP3 H126840 7.832 1.974 2.951 0.3122 0.1713 0.2987 18647TIP3 H226841 7.974 1.966 3.004 0.0910 -1.5944 0.6736 18648TIP3 OH226842 1.336 9.017 0.096 -0.0545 0.0658 0.4131 18648TIP3 H126843 1.269 9.058 0.151 2.5089 3.2899 1.4745 18648TIP3 H226844 1.399 8.981 0.159 -1.0143 -3.6579 -0.5462 18649TIP3 OH226845 5.134 5.729 13.926 -0.1144 -0.1361 0.0192 18649TIP3 H126846 5.221 5.768 13.921 0.6268 -1.0286 3.3669 18649TIP3 H226847 5.123 5.685 13.841 2.2273 0.8704 -0.9025 18650TIP3 OH226848 0.080 7.744 5.287 -0.0479 -0.0965 0.2991 18650TIP3 H126849 0.162 7.695 5.291 1.0069 1.3250 -1.9641 18650TIP3 H226850 0.096 7.821 5.342 0.8515 1.0560 -1.4918 18651TIP3 OH226851 11.589 0.295 5.804 0.2033 0.0789 -0.1228 18651TIP3 H126852 11.563 0.279 5.713 0.9481 -1.2476 -0.1096 18651TIP3 H226853 11.654 0.365 5.798 -0.4231 0.6470 -0.5071 18652TIP3 OH226854 0.493 6.477 5.631 -0.2349 0.1614 -0.2540 18652TIP3 H126855 0.561 6.498 5.694 -1.3651 0.7425 0.8167 18652TIP3 H226856 0.539 6.473 5.547 1.2048 -0.0753 0.5105 18653TIP3 OH226857 4.038 2.393 3.842 -0.5099 0.0743 -0.1688 18653TIP3 H126858 4.127 2.417 3.817 0.4391 -2.7970 0.1468 18653TIP3 H226859 4.015 2.455 3.911 1.5160 0.4172 0.2592 18654TIP3 OH226860 3.980 10.981 12.800 -0.3094 0.3161 0.3759 18654TIP3 H126861 4.059 11.011 12.845 -0.0704 -0.2116 0.3137 18654TIP3 H226862 3.986 10.886 12.801 -0.2416 0.2858 -0.8659 18655TIP3 OH226863 5.086 3.101 10.286 -0.1059 0.0612 0.0866 18655TIP3 H126864 5.146 3.138 10.350 2.3948 -0.7611 -1.6573 18655TIP3 H226865 5.061 3.175 10.231 -2.0150 0.7057 1.6782 18656TIP3 OH226866 9.264 2.015 0.930 0.3500 -0.4366 -0.1670 18656TIP3 H126867 9.331 2.034 0.996 -0.6736 0.1250 0.7433 18656TIP3 H226868 9.187 2.063 0.960 -0.0280 0.1667 -2.0021 18657TIP3 OH226869 9.555 5.856 13.627 0.1466 0.6397 0.2120 18657TIP3 H126870 9.475 5.858 13.574 -0.1168 0.8901 0.6159 18657TIP3 H226871 9.560 5.943 13.666 1.4046 1.1294 -0.9536 18658TIP3 OH226872 7.819 12.023 10.112 -0.7724 0.1665 -0.5043 18658TIP3 H126873 7.808 12.113 10.081 0.1590 0.3364 -0.3745 18658TIP3 H226874 7.902 11.994 10.073 -0.6883 -0.3680 0.0517 18659TIP3 OH226875 5.552 1.735 1.261 -0.0343 -0.4522 0.4163 18659TIP3 H126876 5.624 1.673 1.253 -0.3113 -0.9721 1.6910 18659TIP3 H226877 5.583 1.801 1.323 0.1672 0.5816 -0.7444 18660TIP3 OH226878 4.468 11.190 3.375 0.0414 0.0891 0.2900 18660TIP3 H126879 4.519 11.180 3.295 1.0225 0.4077 0.8636 18660TIP3 H226880 4.531 11.215 3.442 -1.2576 3.5089 0.4138 18661TIP3 OH226881 1.699 1.508 11.318 -0.4568 0.3927 -0.0651 18661TIP3 H126882 1.764 1.573 11.292 -0.5038 0.1880 -0.7065 18661TIP3 H226883 1.668 1.470 11.235 -0.9579 0.0701 0.2636 18662TIP3 OH226884 11.375 1.338 4.483 -0.1734 -0.5637 -0.5349 18662TIP3 H126885 11.391 1.409 4.421 -0.1472 0.2155 0.3374 18662TIP3 H226886 11.463 1.305 4.505 -0.1277 -0.2422 -0.2337 18663TIP3 OH226887 1.311 1.724 10.161 0.0479 0.4292 -0.5489 18663TIP3 H126888 1.270 1.696 10.079 -1.6083 -0.1507 0.4237 18663TIP3 H226889 1.297 1.819 10.163 -0.7080 0.3194 -0.5186 18664TIP3 OH226890 8.430 10.514 11.640 -0.5718 0.5916 -0.6297 18664TIP3 H126891 8.394 10.603 11.644 -1.2802 0.4047 -2.1213 18664TIP3 H226892 8.495 10.518 11.570 -0.0953 0.0848 -0.2291 18665TIP3 OH226893 10.576 5.926 10.957 -0.4583 0.2237 0.1069 18665TIP3 H126894 10.580 5.875 11.038 -0.1063 -0.0298 -0.0696 18665TIP3 H226895 10.483 5.939 10.942 -0.8045 -3.1462 -1.5858 18666TIP3 OH226896 7.844 1.099 11.218 0.0801 -0.2924 -0.3418 18666TIP3 H126897 7.772 1.036 11.216 -0.3059 0.1536 -2.0870 18666TIP3 H226898 7.892 1.077 11.298 -2.5983 0.1086 1.5282 18667TIP3 OH226899 6.334 4.215 11.019 0.1168 -0.3605 -0.3280 18667TIP3 H126900 6.328 4.221 11.115 -1.7503 2.7972 -0.5072 18667TIP3 H226901 6.412 4.265 10.997 -0.3162 0.2231 -0.5363 18668TIP3 OH226902 8.862 5.232 13.386 0.1355 -0.4646 0.4799 18668TIP3 H126903 8.931 5.254 13.449 0.8505 1.5960 -0.9158 18668TIP3 H226904 8.909 5.206 13.307 -0.6396 1.0509 -0.5248 18669TIP3 OH226905 9.662 3.505 12.228 -0.4898 0.1133 -0.2464 18669TIP3 H126906 9.726 3.571 12.201 -0.7647 -0.1680 -1.6802 18669TIP3 H226907 9.612 3.547 12.297 -0.4274 1.2937 -0.8857 18670TIP3 OH226908 7.362 1.935 11.087 0.1752 -0.1972 0.0553 18670TIP3 H126909 7.358 1.860 11.028 2.3948 1.2371 -2.1261 18670TIP3 H226910 7.432 1.914 11.149 -1.2370 -1.1147 1.4286 18671TIP3 OH226911 0.498 10.006 3.884 -0.5877 -0.2341 0.0644 18671TIP3 H126912 0.418 9.954 3.883 1.0745 -2.9647 0.1367 18671TIP3 H226913 0.566 9.946 3.856 1.4499 2.0526 -0.2041 18672TIP3 OH226914 11.500 4.346 6.201 -0.4664 -0.0243 1.1603 18672TIP3 H126915 11.420 4.398 6.194 -1.2280 -1.0496 2.0096 18672TIP3 H226916 11.470 4.260 6.230 0.7619 -0.9615 -0.2429 18673TIP3 OH226917 5.567 1.133 1.899 -0.5869 -0.6110 0.0843 18673TIP3 H126918 5.509 1.070 1.942 0.0694 -2.0891 -1.1199 18673TIP3 H226919 5.510 1.207 1.879 -0.8105 0.5025 4.0101 18674TIP3 OH226920 2.029 3.376 13.357 -0.5793 0.4960 -0.1807 18674TIP3 H126921 1.991 3.292 13.331 0.0537 0.8579 -2.5322 18674TIP3 H226922 1.958 3.423 13.401 -1.6685 -0.3443 -1.0086 18675TIP3 OH226923 11.218 6.940 10.997 0.1698 -0.4821 -0.1921 18675TIP3 H126924 11.180 6.882 11.064 1.0254 -0.7980 0.0236 18675TIP3 H226925 11.159 6.931 10.922 -1.8645 1.2304 1.0500 18676TIP3 OH226926 4.619 6.767 13.882 0.1110 0.1639 -0.0576 18676TIP3 H126927 4.591 6.688 13.928 0.9632 -1.2179 -1.7893 18676TIP3 H226928 4.541 6.824 13.882 -1.2242 -1.5805 -0.6688 18677TIP3 OH226929 7.916 11.967 2.731 -0.0705 0.1522 -0.2403 18677TIP3 H126930 7.965 11.891 2.761 -1.1079 -0.3803 0.1324 18677TIP3 H226931 7.957 11.991 2.648 2.1847 1.0042 1.0145 18678TIP3 OH226932 2.047 2.707 11.071 -0.5775 -0.3832 0.4086 18678TIP3 H126933 2.053 2.720 11.165 0.2125 -3.2698 0.8555 18678TIP3 H226934 2.128 2.746 11.036 -1.0798 1.0826 0.8310 18679TIP3 OH226935 2.743 11.065 14.238 0.2121 -0.1092 -0.6135 18679TIP3 H126936 2.691 11.058 14.318 0.2174 0.3038 -0.5708 18679TIP3 H226937 2.822 11.112 14.265 0.9315 -1.3187 -0.5260 18680TIP3 OH226938 9.246 0.829 14.623 0.4963 -0.3652 -0.3300 18680TIP3 H126939 9.198 0.753 14.592 -3.2645 1.6915 -0.1329 18680TIP3 H226940 9.208 0.850 14.708 2.7744 0.6953 0.5362 18681TIP3 OH226941 3.074 12.074 10.901 0.9196 0.1535 -0.5535 18681TIP3 H126942 3.090 11.981 10.882 0.1325 -0.3990 1.2009 18681TIP3 H226943 3.160 12.111 10.917 1.2927 -0.1198 -1.8334 18682TIP3 OH226944 6.963 4.920 0.595 0.4596 0.2661 -0.6153 18682TIP3 H126945 7.053 4.907 0.564 0.9613 0.7974 0.5703 18682TIP3 H226946 6.972 4.940 0.688 -0.7961 1.5404 -0.7276 18683TIP3 OH226947 1.608 12.060 15.339 0.7202 -0.0550 0.6894 18683TIP3 H126948 1.672 12.118 15.381 0.5416 -1.2583 2.7665 18683TIP3 H226949 1.528 12.072 15.389 0.2031 -0.8695 0.0886 18684TIP3 OH226950 11.324 11.364 1.161 -0.1032 -0.4456 -0.7155 18684TIP3 H126951 11.385 11.343 1.232 1.6007 -1.8572 -2.4809 18684TIP3 H226952 11.303 11.457 1.173 0.3249 -0.5901 1.4509 18685TIP3 OH226953 1.753 7.012 11.862 -0.3718 -0.1940 0.1721 18685TIP3 H126954 1.708 7.016 11.778 0.0325 -0.5227 -0.0641 18685TIP3 H226955 1.724 6.929 11.900 0.6102 -0.7688 -0.3139 18686TIP3 OH226956 5.444 11.648 11.547 0.0963 -0.0069 -0.0697 18686TIP3 H126957 5.501 11.635 11.623 0.4187 0.1629 -0.2809 18686TIP3 H226958 5.378 11.580 11.555 -0.4441 0.6047 0.8942 18687TIP3 OH226959 10.082 12.004 12.256 -0.3257 0.7126 -0.0344 18687TIP3 H126960 10.130 11.965 12.330 -0.7691 0.0509 -0.0902 18687TIP3 H226961 10.082 12.098 12.275 -0.0906 0.5909 0.6035 18688TIP3 OH226962 1.990 5.137 12.802 0.3629 -0.2383 -0.5306 18688TIP3 H126963 2.064 5.153 12.861 1.4379 -1.1082 -1.5958 18688TIP3 H226964 2.002 5.201 12.732 -0.5997 0.4225 -0.1165 18689TIP3 OH226965 6.985 9.109 1.733 -0.3268 -0.1163 -0.1371 18689TIP3 H126966 6.949 9.020 1.723 0.0773 -0.3144 0.1633 18689TIP3 H226967 7.007 9.115 1.825 0.8826 -0.1726 -0.4086 18690TIP3 OH226968 11.223 6.418 4.146 0.4199 0.5922 -0.0840 18690TIP3 H126969 11.238 6.324 4.149 0.7870 0.6145 -0.8943 18690TIP3 H226970 11.308 6.457 4.167 -0.0878 0.7703 1.7979 18691TIP3 OH226971 3.410 11.071 13.198 0.0458 0.3776 0.4568 18691TIP3 H126972 3.381 11.157 13.169 1.6015 1.4588 1.9040 18691TIP3 H226973 3.501 11.085 13.226 0.2049 -1.6533 1.1137 18692TIP3 OH226974 3.815 11.190 13.087 -0.6690 0.7231 -0.6417 18692TIP3 H126975 3.784 11.121 13.029 1.7502 -0.6605 -0.4461 18692TIP3 H226976 3.898 11.156 13.122 -1.8329 1.5117 3.4818 18693TIP3 OH226977 7.475 1.057 13.161 0.1189 -0.4739 -0.0329 18693TIP3 H126978 7.431 0.973 13.178 0.9668 -1.0215 -0.4525 18693TIP3 H226979 7.555 1.033 13.114 1.0323 0.4625 0.9886 18694TIP3 OH226980 8.074 0.253 2.792 -0.3269 0.4108 0.5038 18694TIP3 H126981 8.116 0.284 2.872 -1.3260 -0.5819 1.4437 18694TIP3 H226982 7.988 0.222 2.820 -0.7692 0.2082 -0.9916 18695TIP3 OH226983 11.299 10.182 2.699 0.0403 0.2996 -0.1183 18695TIP3 H126984 11.294 10.122 2.625 1.3417 -2.8223 2.0874 18695TIP3 H226985 11.386 10.221 2.693 -0.6822 1.8612 -1.3639 18696TIP3 OH226986 3.729 7.186 2.483 -0.1446 0.4620 0.0823 18696TIP3 H126987 3.721 7.242 2.560 -0.8614 -1.7296 1.7127 18696TIP3 H226988 3.820 7.196 2.456 0.2508 0.9616 1.4937 18697TIP3 OH226989 1.594 1.724 12.603 0.4273 -0.3452 0.1942 18697TIP3 H126990 1.595 1.720 12.699 0.6386 1.2560 0.2884 18697TIP3 H226991 1.620 1.636 12.575 -0.3990 -1.0711 1.5854 18698TIP3 OH226992 9.006 0.322 1.100 -0.0362 0.2875 -0.5206 18698TIP3 H126993 9.077 0.263 1.076 0.9070 0.8432 0.8346 18698TIP3 H226994 8.945 0.317 1.026 0.8860 -1.0036 -1.2238 18699TIP3 OH226995 3.979 3.270 13.336 -0.0531 -0.3706 -0.3790 18699TIP3 H126996 3.965 3.175 13.338 1.6338 -0.6421 0.2189 18699TIP3 H226997 3.896 3.307 13.366 -0.3005 -1.7065 0.6744 18700TIP3 OH226998 11.261 8.586 2.050 0.9116 0.7206 0.2270 18700TIP3 H126999 11.200 8.660 2.055 -0.8454 -0.5912 -0.7690 18700TIP3 H227000 11.333 8.611 2.107 -1.3167 1.6393 2.8923 18701TIP3 OH227001 9.121 6.801 10.251 0.0484 -0.7632 -0.3135 18701TIP3 H127002 9.121 6.831 10.342 -0.2869 -0.4683 -0.4085 18701TIP3 H227003 9.157 6.712 10.255 -1.9468 -1.6110 0.4110 18702TIP3 OH227004 0.001 8.671 3.736 -0.4438 0.0450 0.5774 18702TIP3 H127005 0.021 8.668 3.829 -0.2688 -0.7554 0.5182 18702TIP3 H227006 0.082 8.646 3.692 -0.5726 0.2502 0.2163 18703TIP3 OH227007 4.992 3.241 14.981 -0.4417 -0.1270 -0.0104 18703TIP3 H127008 5.087 3.234 14.972 -0.3204 1.3365 -0.0601 18703TIP3 H227009 4.975 3.335 14.991 -2.2507 0.3229 -4.6343 18704TIP3 OH227010 12.038 11.359 12.787 -0.2155 -1.3516 0.1083 18704TIP3 H127011 0.010 11.358 12.793 -0.1908 -0.1938 0.2178 18704TIP3 H227012 12.018 11.326 12.700 0.4177 0.4913 -0.7972 18705TIP3 OH227013 5.575 2.411 1.779 -0.2425 0.0075 -0.0320 18705TIP3 H127014 5.517 2.484 1.758 1.3833 0.6759 -2.5797 18705TIP3 H227015 5.517 2.335 1.785 -1.9846 1.3752 2.7447 18706TIP3 OH227016 4.563 11.657 14.038 -0.3470 0.4531 0.2304 18706TIP3 H127017 4.488 11.602 14.058 -0.9231 0.6802 -1.1774 18706TIP3 H227018 4.542 11.695 13.952 1.3705 0.5258 -0.1821 18707TIP3 OH227019 0.963 9.534 14.279 -0.2734 -0.3763 0.6580 18707TIP3 H127020 1.013 9.526 14.361 -0.1409 -0.7674 0.5401 18707TIP3 H227021 0.872 9.521 14.306 -0.1830 -1.0246 0.6688 18708TIP3 OH227022 5.603 1.760 3.451 -0.6247 -0.1410 0.0271 18708TIP3 H127023 5.585 1.703 3.376 -0.8412 -0.4505 0.3090 18708TIP3 H227024 5.521 1.760 3.501 -0.6244 0.4269 0.0250 18709TIP3 OH227025 6.989 11.463 3.565 -0.1268 0.3116 -0.3648 18709TIP3 H127026 6.980 11.527 3.636 -0.4712 0.0106 -0.1266 18709TIP3 H227027 6.898 11.441 3.542 -0.0843 -2.2466 1.5450 18710TIP3 OH227028 3.953 4.313 11.483 -0.4500 -0.3685 0.4272 18710TIP3 H127029 4.033 4.342 11.439 -1.6720 2.0947 -0.3268 18710TIP3 H227030 3.981 4.238 11.536 1.6713 -1.7123 -2.3133 18711TIP3 OH227031 2.052 4.259 10.750 -0.4281 -0.0078 0.3395 18711TIP3 H127032 2.061 4.178 10.801 0.1070 1.4098 2.6661 18711TIP3 H227033 2.015 4.322 10.812 0.2332 1.8417 -1.0526 18712TIP3 OH227034 6.741 10.013 9.947 0.0348 0.1744 0.0235 18712TIP3 H127035 6.832 9.984 9.953 -0.0685 0.0377 1.2660 18712TIP3 H227036 6.693 9.954 10.005 -1.2874 -1.3087 -2.4427 18713TIP3 OH227037 0.939 2.479 0.608 -0.5231 -0.6426 0.2958 18713TIP3 H127038 1.002 2.408 0.614 1.4626 0.9834 -0.4051 18713TIP3 H227039 0.956 2.520 0.524 -0.9847 1.2304 1.0697 18714TIP3 OH227040 0.221 7.194 15.366 -0.6141 0.8026 -0.2798 18714TIP3 H127041 0.166 7.253 15.316 -1.3703 0.2673 -0.0883 18714TIP3 H227042 0.239 7.121 15.306 -3.3143 -0.9346 0.8237 18715TIP3 OH227043 2.290 10.420 12.967 -0.5403 0.2066 -0.3450 18715TIP3 H127044 2.215 10.423 12.908 -0.1162 1.6216 -0.8581 18715TIP3 H227045 2.362 10.389 12.912 0.0691 2.4173 -0.8701 18716TIP3 OH227046 11.296 6.274 10.535 0.1259 0.3809 0.1366 18716TIP3 H127047 11.266 6.213 10.602 0.7271 -1.4233 -1.1745 18716TIP3 H227048 11.382 6.304 10.566 0.1694 -0.0417 0.4293 18717TIP3 OH227049 11.276 3.523 11.954 -0.1348 0.1862 -0.0308 18717TIP3 H127050 11.254 3.431 11.937 -2.7279 0.7428 -0.0919 18717TIP3 H227051 11.335 3.519 12.029 1.3370 -1.5944 -1.1955 18718TIP3 OH227052 5.012 5.021 4.074 -0.7506 -0.7794 0.0138 18718TIP3 H127053 4.933 4.969 4.060 -0.7541 -0.4548 -1.2696 18718TIP3 H227054 4.996 5.065 4.157 -2.3155 -0.0621 -0.6179 18719TIP3 OH227055 8.948 9.262 12.807 0.0239 -0.3812 -0.7531 18719TIP3 H127056 8.992 9.200 12.865 -1.0355 -0.2436 0.2317 18719TIP3 H227057 9.009 9.336 12.800 -0.1855 -0.0153 0.9094 18720TIP3 OH227058 2.300 9.741 5.127 0.0283 -0.0646 0.3138 18720TIP3 H127059 2.284 9.722 5.035 1.6291 2.3107 -0.5269 18720TIP3 H227060 2.213 9.755 5.164 -0.8096 -2.9949 -0.2561 18721TIP3 OH227061 8.950 11.325 2.304 0.1114 -0.8597 -0.2106 18721TIP3 H127062 8.956 11.260 2.374 -3.1896 -0.5403 0.5285 18721TIP3 H227063 8.881 11.292 2.246 -0.2889 1.0237 -0.8835 18722TIP3 OH227064 6.427 10.423 4.700 0.5399 -0.3078 0.0054 18722TIP3 H127065 6.367 10.394 4.631 0.3429 1.0244 -0.4103 18722TIP3 H227066 6.406 10.367 4.774 -1.6203 0.4184 0.0453 18723TIP3 OH227067 8.209 6.282 14.828 -0.1629 -0.2558 0.0314 18723TIP3 H127068 8.204 6.368 14.785 0.3822 -0.9191 -1.4211 18723TIP3 H227069 8.285 6.288 14.885 -0.4866 0.4150 0.4095 18724TIP3 OH227070 8.691 4.939 14.633 0.0006 -0.1935 -0.2241 18724TIP3 H127071 8.785 4.929 14.649 -0.2370 -0.2462 1.3742 18724TIP3 H227072 8.685 4.969 14.542 1.5996 0.3767 -0.1856 18725TIP3 OH227073 7.902 5.998 13.398 -0.2285 -0.6749 -0.0198 18725TIP3 H127074 7.884 6.008 13.491 0.0407 -0.8588 0.0501 18725TIP3 H227075 7.936 6.084 13.371 0.5779 -0.9079 0.2486 18726TIP3 OH227076 3.081 9.574 5.541 -0.0592 0.3836 -0.6742 18726TIP3 H127077 3.152 9.623 5.582 -1.3476 2.0245 -0.2949 18726TIP3 H227078 3.082 9.490 5.587 1.6702 0.3172 -0.7563 18727TIP3 OH227079 11.997 3.930 4.676 -0.5002 0.1446 0.5055 18727TIP3 H127080 11.949 3.941 4.594 -0.6996 0.2741 0.6383 18727TIP3 H227081 11.979 4.010 4.726 1.4066 1.1078 -0.2215 18728TIP3 OH227082 3.285 7.942 15.274 -0.2954 0.0523 0.4214 18728TIP3 H127083 3.210 7.887 15.296 -0.2060 0.4097 1.6889 18728TIP3 H227084 3.282 7.950 15.178 -2.0772 0.3569 0.4705 18729TIP3 OH227085 10.357 8.230 0.122 -0.0083 0.8802 -0.4365 18729TIP3 H127086 10.368 8.295 0.053 0.0711 0.9250 -0.3823 18729TIP3 H227087 10.414 8.261 0.193 0.5104 0.4190 -0.6443 18730TIP3 OH227088 9.536 6.292 11.783 -0.1947 0.4630 0.1412 18730TIP3 H127089 9.490 6.367 11.821 2.2559 2.7238 -1.0374 18730TIP3 H227090 9.537 6.310 11.689 -0.0116 -1.3895 -0.2605 18731TIP3 OH227091 11.743 3.288 1.853 -0.2373 -0.1860 -0.0385 18731TIP3 H127092 11.822 3.276 1.800 0.5428 0.4032 0.9370 18731TIP3 H227093 11.741 3.210 1.909 -0.5131 -0.3374 -0.2565 18732TIP3 OH227094 9.111 5.922 13.600 0.0633 -0.5565 -0.5517 18732TIP3 H127095 9.101 6.014 13.627 -0.3597 -0.4842 -0.9445 18732TIP3 H227096 9.038 5.877 13.642 -0.3264 -0.5265 -1.1854 18733TIP3 OH227097 1.862 8.598 14.135 0.4838 0.1518 0.0900 18733TIP3 H127098 1.819 8.530 14.084 -0.7312 -0.3750 1.7272 18733TIP3 H227099 1.790 8.644 14.179 1.4575 0.7265 1.1428 18734TIP3 OH227100 7.892 11.880 11.816 0.1906 0.1613 -0.3330 18734TIP3 H127101 7.884 11.785 11.804 0.4151 0.1889 -0.7411 18734TIP3 H227102 7.952 11.907 11.746 -0.2456 0.6759 -0.5064 18735TIP3 OH227103 5.461 0.690 9.700 -0.4203 -0.2837 0.3116 18735TIP3 H127104 5.444 0.727 9.613 -0.6534 0.8115 0.8104 18735TIP3 H227105 5.505 0.607 9.682 -1.1962 -0.4648 -0.8717 18736TIP3 OH227106 0.030 7.725 2.541 0.5645 -0.0519 -0.1003 18736TIP3 H127107 12.118 7.647 2.499 -0.0445 2.1259 -4.1143 18736TIP3 H227108 0.125 7.712 2.538 0.5320 -0.0627 -2.1063 18737TIP3 OH227109 3.823 6.774 10.960 0.2782 -0.2531 0.6737 18737TIP3 H127110 3.785 6.834 10.895 -2.0241 -0.4452 1.7484 18737TIP3 H227111 3.753 6.711 10.977 2.0176 -2.2035 0.9111 18738TIP3 OH227112 8.191 1.108 9.955 0.1432 -0.9772 -0.4753 18738TIP3 H127113 8.224 1.070 10.036 1.3192 -1.0546 -0.9714 18738TIP3 H227114 8.265 1.159 9.921 -1.2774 1.5989 0.0480 18739TIP3 OH227115 3.051 2.822 11.683 0.0041 -0.1516 0.2072 18739TIP3 H127116 3.063 2.846 11.591 2.8759 2.1194 1.0283 18739TIP3 H227117 3.012 2.901 11.723 -0.2072 -0.7152 1.1450 18740TIP3 OH227118 11.245 11.742 2.489 0.1623 -0.0161 0.1345 18740TIP3 H127119 11.305 11.811 2.462 2.0487 -0.7372 2.2213 18740TIP3 H227120 11.216 11.768 2.576 1.1063 -1.9020 1.0860 18741TIP3 OH227121 8.319 6.415 14.485 -0.1697 0.8849 0.1061 18741TIP3 H127122 8.224 6.401 14.485 -0.2237 1.1840 -0.5676 18741TIP3 H227123 8.355 6.340 14.438 0.0278 0.2518 1.2418 18742TIP3 OH227124 10.818 9.930 12.137 0.0206 0.2689 0.3179 18742TIP3 H127125 10.776 9.904 12.055 1.6079 0.4741 -0.5949 18742TIP3 H227126 10.905 9.892 12.132 0.8228 1.9148 1.0131 18743TIP3 OH227127 11.470 4.902 11.467 0.2705 -0.4147 0.4155 18743TIP3 H127128 11.495 4.811 11.486 1.3629 -0.2878 -0.3437 18743TIP3 H227129 11.408 4.895 11.395 -0.0360 -0.5792 0.6911 18744TIP3 OH227130 3.683 9.239 11.515 0.3637 -0.5010 0.1264 18744TIP3 H127131 3.602 9.236 11.464 0.0522 1.0505 0.4665 18744TIP3 H227132 3.670 9.177 11.586 0.6150 -2.3551 -1.3685 18745TIP3 OH227133 4.479 9.279 1.294 0.0295 -0.5147 -0.0225 18745TIP3 H127134 4.431 9.304 1.216 2.0973 -2.7208 -2.1542 18745TIP3 H227135 4.537 9.353 1.312 -1.9207 0.8887 0.7948 18746TIP3 OH227136 1.200 1.754 13.407 0.4681 -0.5309 0.4144 18746TIP3 H127137 1.198 1.833 13.353 1.0667 -1.4662 -1.0379 18746TIP3 H227138 1.108 1.739 13.430 0.3463 0.5503 0.6760 18747TIP3 OH227139 7.617 0.824 1.709 -0.5073 0.4367 -0.7702 18747TIP3 H127140 7.567 0.906 1.711 -0.8509 0.2140 0.7107 18747TIP3 H227141 7.678 0.830 1.782 -0.0878 -0.3573 -1.0371 18748TIP3 OH227142 2.316 9.361 5.875 0.0299 0.3505 -0.4104 18748TIP3 H127143 2.399 9.318 5.853 0.6987 1.1201 0.4958 18748TIP3 H227144 2.342 9.443 5.918 -1.2042 1.3616 -1.4998 18749TIP3 OH227145 2.435 7.997 1.902 0.2734 -0.3228 -0.0567 18749TIP3 H127146 2.359 8.015 1.846 -0.1279 -1.8149 -0.0328 18749TIP3 H227147 2.510 8.027 1.851 -0.3300 1.4941 0.0581 18750TIP3 OH227148 3.011 8.443 12.209 0.1348 -0.2988 -0.5681 18750TIP3 H127149 2.920 8.440 12.181 0.1684 -0.7198 -0.6357 18750TIP3 H227150 3.047 8.358 12.183 0.2187 -0.6193 0.5744 18751TIP3 OH227151 7.838 5.108 11.711 1.0197 0.1431 -0.3449 18751TIP3 H127152 7.757 5.067 11.741 0.0987 1.2543 -1.2083 18751TIP3 H227153 7.850 5.184 11.768 1.7391 -0.2937 0.1005 18752TIP3 OH227154 7.165 4.656 10.348 0.4842 -0.4400 0.3314 18752TIP3 H127155 7.098 4.606 10.394 0.5566 0.0011 0.9365 18752TIP3 H227156 7.239 4.658 10.409 0.4320 0.5023 0.3802 18753TIP3 OH227157 0.766 0.537 12.980 -0.1217 -0.0556 -0.0543 18753TIP3 H127158 0.815 0.495 13.050 0.0818 1.5054 0.7932 18753TIP3 H227159 0.797 0.628 12.980 -0.0678 -0.0131 -2.2224 18754TIP3 OH227160 8.857 9.886 15.257 -0.4780 -0.8932 0.3366 18754TIP3 H127161 8.773 9.851 15.288 -0.3142 -0.8527 0.8409 18754TIP3 H227162 8.865 9.971 15.301 0.2171 -1.2723 0.9691 18755TIP3 OH227163 10.859 7.827 14.681 0.7328 1.0516 0.2898 18755TIP3 H127164 10.906 7.805 14.600 0.7183 1.5996 0.1278 18755TIP3 H227165 10.864 7.922 14.686 2.7508 0.9368 2.1534 18756TIP3 OH227166 7.233 5.184 15.457 0.3403 0.2933 0.1349 18756TIP3 H127167 7.169 5.113 0.003 1.0528 -0.2521 1.7012 18756TIP3 H227168 7.197 5.254 0.050 1.5985 -0.4847 2.0766 18757TIP3 OH227169 8.419 1.882 12.000 0.2855 0.5915 0.6053 18757TIP3 H127170 8.461 1.812 12.050 0.7097 0.1631 -0.3409 18757TIP3 H227171 8.407 1.846 11.912 0.2215 1.6008 0.1860 18758TIP3 OH227172 6.599 0.378 14.144 0.0060 0.0396 0.3549 18758TIP3 H127173 6.636 0.410 14.062 -0.7389 -0.1538 -0.0722 18758TIP3 H227174 6.622 0.285 14.145 1.9741 0.4906 1.4856 18759TIP3 OH227175 8.244 4.250 0.994 0.2651 0.0185 -0.3635 18759TIP3 H127176 8.290 4.269 0.912 0.4616 0.2233 -0.2071 18759TIP3 H227177 8.211 4.334 1.023 0.3416 -0.0277 -0.1427 18760TIP3 OH227178 5.780 1.560 1.150 0.3610 0.2768 -0.6010 18760TIP3 H127179 5.745 1.499 1.085 0.0206 -1.3998 1.0735 18760TIP3 H227180 5.841 1.508 1.202 -0.3629 1.1785 1.2558 18761TIP3 OH227181 6.143 0.418 14.402 0.1277 -0.3639 0.0592 18761TIP3 H127182 6.223 0.436 14.354 0.4908 0.9081 1.0709 18761TIP3 H227183 6.077 0.475 14.362 0.5626 1.1139 1.3605 18762TIP3 OH227184 2.155 10.464 13.234 -1.0374 -0.3136 -0.5313 18762TIP3 H127185 2.208 10.392 13.201 -2.2772 -2.1019 1.1880 18762TIP3 H227186 2.088 10.478 13.167 -1.0761 -1.0827 -0.6550 18763TIP3 OH227187 1.212 11.287 14.539 -0.4007 -0.4182 -0.1918 18763TIP3 H127188 1.124 11.285 14.502 -0.3153 -2.3231 -0.3692 18763TIP3 H227189 1.270 11.289 14.463 -0.1992 3.1693 -0.1252 18764TIP3 OH227190 10.624 2.731 2.717 0.1460 -0.2688 0.4479 18764TIP3 H127191 10.665 2.796 2.773 1.4459 -3.5346 3.7233 18764TIP3 H227192 10.531 2.753 2.719 0.4246 0.9646 2.2183 18765TIP3 OH227193 9.480 10.768 1.888 0.7822 0.5663 -0.0150 18765TIP3 H127194 9.399 10.738 1.929 2.4459 -0.1414 2.9835 18765TIP3 H227195 9.463 10.761 1.794 -2.3310 -0.2777 0.5077 18766TIP3 OH227196 12.017 8.570 12.054 0.7764 -0.8705 0.3821 18766TIP3 H127197 12.034 8.619 12.134 -0.0411 -0.1157 0.1125 18766TIP3 H227198 11.942 8.514 12.075 -1.9590 2.0047 -0.8311 18767TIP3 OH227199 0.464 0.419 4.102 -0.6254 -0.7725 -0.0780 18767TIP3 H127200 0.480 0.362 4.027 -0.8140 1.9163 -2.3338 18767TIP3 H227201 0.548 0.461 4.118 -1.4284 1.4998 -1.3977 18768TIP3 OH227202 1.276 11.784 4.674 0.6764 -0.0694 -0.0187 18768TIP3 H127203 1.205 11.831 4.719 0.1574 0.3574 -1.1992 18768TIP3 H227204 1.231 11.714 4.626 1.2987 -0.9740 0.6947 18769TIP3 OH227205 1.099 1.423 9.925 0.1064 0.1854 -0.1159 18769TIP3 H127206 1.115 1.388 9.837 0.7215 -0.5002 0.2569 18769TIP3 H227207 1.129 1.514 9.920 1.4673 -0.2385 -0.2532 18770TIP3 OH227208 9.314 0.088 15.401 -0.0442 0.0733 -0.2155 18770TIP3 H127209 9.405 0.118 15.397 0.4026 -1.2132 -0.1932 18770TIP3 H227210 9.307 0.045 0.026 -1.0549 1.2663 0.3345 18771TIP3 OH227211 2.606 10.824 1.405 0.1916 0.3305 0.8952 18771TIP3 H127212 2.661 10.747 1.415 2.4539 1.4133 -1.8583 18771TIP3 H227213 2.648 10.891 1.459 1.8215 1.1886 -1.2922 18772TIP3 OH227214 1.027 8.844 4.557 0.5122 0.0997 -0.1666 18772TIP3 H127215 1.058 8.810 4.641 -0.5981 -0.8236 -0.1053 18772TIP3 H227216 1.051 8.776 4.493 -0.6479 -0.2715 -0.2314 18773TIP3 OH227217 8.858 2.747 13.551 -0.1378 -0.5151 0.2136 18773TIP3 H127218 8.896 2.800 13.481 -1.7719 -1.3898 -1.4160 18773TIP3 H227219 8.863 2.657 13.519 1.6910 -1.3384 2.5096 18774TIP3 OH227220 8.275 4.482 15.228 -0.4556 0.3413 -0.2387 18774TIP3 H127221 8.281 4.423 15.153 0.7633 -0.1415 0.2072 18774TIP3 H227222 8.282 4.570 15.191 1.4584 0.0778 -0.6121 18775TIP3 OH227223 5.004 8.329 5.728 -0.1095 -0.5009 0.4966 18775TIP3 H127224 4.973 8.359 5.813 0.0877 -0.6471 0.6211 18775TIP3 H227225 4.925 8.325 5.674 -0.1444 0.2118 0.4849 18776TIP3 OH227226 1.783 1.056 0.113 0.3196 -0.2134 0.0201 18776TIP3 H127227 1.696 1.042 0.150 -0.3887 5.7616 1.6852 18776TIP3 H227228 1.843 1.035 0.184 -0.1723 0.1191 0.5453 18777TIP3 OH227229 9.917 6.671 2.382 0.2642 0.0440 -0.7365 18777TIP3 H127230 9.898 6.700 2.293 -0.5231 -0.6691 -0.8166 18777TIP3 H227231 9.939 6.578 2.373 -0.7803 -0.2811 -0.0817 18778TIP3 OH227232 9.597 2.002 0.240 0.2378 0.3297 0.6327 18778TIP3 H127233 9.649 1.926 0.215 0.8896 0.7405 0.6998 18778TIP3 H227234 9.508 1.981 0.214 0.3124 -0.6905 1.1775 18779TIP3 OH227235 1.496 11.514 4.337 -0.1580 0.0754 -0.0816 18779TIP3 H127236 1.565 11.569 4.375 0.6382 0.0172 -1.3488 18779TIP3 H227237 1.461 11.567 4.265 0.0381 -0.7310 -0.7849 18780TIP3 OH227238 5.796 11.996 1.340 0.8628 -0.0426 -0.4982 18780TIP3 H127239 5.868 11.942 1.309 1.8587 1.9825 -1.9375 18780TIP3 H227240 5.730 11.989 1.270 0.7524 0.1541 -0.4135 18781TIP3 OH227241 9.901 0.613 2.868 0.5097 -0.1344 0.8028 18781TIP3 H127242 9.981 0.618 2.815 2.1456 2.2879 3.2458 18781TIP3 H227243 9.832 0.642 2.808 2.1459 1.7675 -0.3086 18782TIP3 OH227244 1.288 0.030 2.372 0.5551 0.0407 0.4150 18782TIP3 H127245 1.248 12.080 2.417 0.4394 -0.0203 0.2158 18782TIP3 H227246 1.335 12.115 2.298 1.2122 0.0877 0.8039 18783TIP3 OH227247 3.167 10.022 10.203 -0.5678 -0.6318 -0.1620 18783TIP3 H127248 3.107 10.090 10.173 -1.5790 -1.9640 -1.2683 18783TIP3 H227249 3.172 10.035 10.298 -1.1103 0.6708 -0.2947 18784TIP3 OH227250 0.278 3.398 0.381 0.4838 -0.3947 -0.4934 18784TIP3 H127251 0.200 3.421 0.330 0.2095 -1.6352 -0.6590 18784TIP3 H227252 0.256 3.420 0.471 0.7126 1.1589 -0.7857 18785TIP3 OH227253 10.612 10.321 2.255 -0.4157 0.0265 0.0999 18785TIP3 H127254 10.562 10.397 2.223 -1.2210 -0.7675 -0.5890 18785TIP3 H227255 10.627 10.339 2.347 2.2024 2.5379 -0.6664 18786TIP3 OH227256 0.475 5.961 10.639 -0.5290 -0.7402 1.1250 18786TIP3 H127257 0.537 5.929 10.705 0.7868 -1.7650 -0.5178 18786TIP3 H227258 0.451 5.883 10.590 -1.0783 0.0643 0.0755 18787TIP3 OH227259 8.878 0.487 3.842 0.0962 0.3644 -0.0535 18787TIP3 H127260 8.801 0.431 3.852 0.5163 -0.3398 -0.6922 18787TIP3 H227261 8.843 0.569 3.807 -0.3491 -0.0057 -0.4941 18788TIP3 OH227262 6.922 2.183 11.840 -0.6988 0.2185 -0.1235 18788TIP3 H127263 6.937 2.147 11.752 -0.6551 0.7811 -0.3490 18788TIP3 H227264 6.946 2.275 11.832 -1.3686 0.4320 0.3050 18789TIP3 OH227265 2.696 3.762 13.868 0.1596 0.4611 -0.0100 18789TIP3 H127266 2.770 3.774 13.808 0.7734 -1.4830 0.2918 18789TIP3 H227267 2.734 3.719 13.945 -1.1586 0.0883 0.4602 18790TIP3 OH227268 0.806 0.558 12.293 0.4354 -0.3465 -0.5018 18790TIP3 H127269 0.744 0.486 12.310 1.9717 -2.0438 -1.6466 18790TIP3 H227270 0.831 0.590 12.379 -0.2330 -1.2324 0.0383 18791TIP3 OH227271 10.870 10.386 3.862 -0.5563 -0.3603 0.0398 18791TIP3 H127272 10.818 10.436 3.925 -0.8839 0.0981 -0.5861 18791TIP3 H227273 10.856 10.294 3.886 0.7492 -0.1651 1.7578 18792TIP3 OH227274 0.451 6.520 12.167 -0.1959 -0.2865 0.5538 18792TIP3 H127275 0.467 6.460 12.094 1.3789 1.0738 -0.2848 18792TIP3 H227276 0.395 6.471 12.226 0.5667 -2.3810 -0.3626 18793TIP3 OH227277 6.887 10.286 4.304 -0.2406 -0.1027 0.1162 18793TIP3 H127278 6.939 10.206 4.302 1.0187 0.6447 -3.1690 18793TIP3 H227279 6.829 10.275 4.380 0.2652 -3.8250 0.1451 18794TIP3 OH227280 3.234 5.828 13.519 0.2367 0.6688 0.6013 18794TIP3 H127281 3.207 5.850 13.430 0.1934 0.3324 0.5301 18794TIP3 H227282 3.318 5.871 13.530 1.1227 -0.7713 -0.2410 18795TIP3 OH227283 1.461 8.037 10.718 -1.0514 0.0513 -0.2241 18795TIP3 H127284 1.396 8.066 10.654 -0.1991 -0.6872 -1.4423 18795TIP3 H227285 1.536 8.008 10.666 -0.3873 -0.6976 1.0957 18796TIP3 OH227286 10.936 8.138 5.518 -0.1322 0.0729 -0.4136 18796TIP3 H127287 10.974 8.226 5.511 0.0831 0.0388 0.2218 18796TIP3 H227288 10.854 8.143 5.468 -0.2614 0.7206 -0.1477 18797TIP3 OH227289 10.447 7.536 12.244 0.2680 0.0879 0.2389 18797TIP3 H127290 10.428 7.502 12.157 1.1492 -0.6746 0.3275 18797TIP3 H227291 10.363 7.533 12.290 -0.7251 2.5747 -1.2253 18798TIP3 OH227292 5.525 8.399 12.985 0.0759 0.0929 -1.1145 18798TIP3 H127293 5.542 8.477 13.037 -1.4316 0.0166 -0.4407 18798TIP3 H227294 5.601 8.343 13.000 -0.5922 -0.2425 1.6531 18799TIP3 OH227295 1.952 8.559 11.732 -0.3629 -0.0761 0.1260 18799TIP3 H127296 2.029 8.587 11.682 -1.3365 1.5444 -0.5578 18799TIP3 H227297 1.987 8.537 11.819 0.8211 1.1174 -0.0105 18800TIP3 OH227298 2.200 7.208 12.577 -0.2279 0.0139 0.0982 18800TIP3 H127299 2.214 7.211 12.483 0.0884 0.1870 0.1482 18800TIP3 H227300 2.284 7.177 12.613 -0.0650 0.7510 0.3822 18801TIP3 OH227301 4.610 1.351 9.386 0.2661 0.2289 0.1013 18801TIP3 H127302 4.564 1.323 9.307 0.1517 -0.9229 0.5519 18801TIP3 H227303 4.703 1.338 9.366 0.1861 -1.1594 0.5329 18802TIP3 OH227304 4.170 8.866 14.172 -0.8977 0.1206 -0.1288 18802TIP3 H127305 4.263 8.870 14.195 -0.9052 -1.1059 0.1743 18802TIP3 H227306 4.162 8.925 14.097 -0.0884 1.0549 0.4775 18803TIP3 OH227307 0.604 5.320 11.732 -0.0873 0.1645 -0.0404 18803TIP3 H127308 0.680 5.296 11.679 -0.5722 -0.6325 -0.3867 18803TIP3 H227309 0.638 5.324 11.822 1.2983 3.7768 -0.5404 18804TIP3 OH227310 6.183 10.685 13.581 0.0694 -0.2605 -0.6751 18804TIP3 H127311 6.150 10.757 13.529 -2.4523 -0.4318 0.5326 18804TIP3 H227312 6.138 10.693 13.665 0.5792 -2.5592 -0.0982 18805TIP3 OH227313 11.883 4.138 5.933 -0.0517 0.3575 0.0406 18805TIP3 H127314 11.969 4.181 5.930 -0.3234 0.8902 -0.3353 18805TIP3 H227315 11.831 4.193 5.991 -0.5449 0.8231 -0.8135 18806TIP3 OH227316 1.947 9.246 12.735 -0.5706 0.7743 0.2114 18806TIP3 H127317 1.988 9.329 12.710 -3.6242 2.5315 0.5866 18806TIP3 H227318 1.858 9.252 12.700 -0.8717 -2.4660 0.1157 18807TIP3 OH227319 5.714 1.127 0.645 0.2932 0.1097 0.0150 18807TIP3 H127320 5.792 1.106 0.697 1.1363 0.2685 -1.1372 18807TIP3 H227321 5.739 1.204 0.594 0.1330 -1.0120 -1.8695 18808TIP3 OH227322 8.195 7.215 11.794 -0.2451 -0.2638 0.3304 18808TIP3 H127323 8.155 7.261 11.868 -0.5365 -1.2214 0.8012 18808TIP3 H227324 8.128 7.152 11.767 0.1288 -0.3930 -0.3036 18809TIP3 OH227325 1.039 11.054 10.513 -0.0337 0.1405 -0.1166 18809TIP3 H127326 0.957 11.017 10.479 0.6202 -1.2990 -0.1857 18809TIP3 H227327 1.102 11.043 10.442 0.7650 -0.7988 0.7070 18810TIP3 OH227328 3.409 9.424 14.884 -0.9618 0.3435 -0.0263 18810TIP3 H127329 3.457 9.495 14.841 0.1069 -0.2462 0.1692 18810TIP3 H227330 3.459 9.405 14.963 -0.5222 -1.4357 -0.6777 18811TIP3 OH227331 4.463 10.069 1.377 -0.2357 -0.1929 0.3522 18811TIP3 H127332 4.552 10.100 1.394 -0.8408 1.1728 1.1791 18811TIP3 H227333 4.406 10.133 1.421 -1.5787 -2.1317 1.5610 18812TIP3 OH227334 6.474 11.349 4.415 0.0757 0.5429 -0.0250 18812TIP3 H127335 6.384 11.317 4.422 -0.4293 1.3986 -1.9385 18812TIP3 H227336 6.484 11.410 4.487 -0.9693 0.6233 0.0597 18813TIP3 OH227337 12.049 1.950 14.582 0.0498 -0.2259 0.2729 18813TIP3 H127338 11.953 1.949 14.581 0.0166 -1.2565 1.7707 18813TIP3 H227339 12.071 2.007 14.656 0.6089 0.1501 -0.1734 18814TIP3 OH227340 7.600 2.605 10.555 0.1740 0.6004 0.1446 18814TIP3 H127341 7.510 2.637 10.547 -0.1837 -0.4940 -0.3376 18814TIP3 H227342 7.613 2.552 10.477 1.4358 1.1819 -0.0621 18815TIP3 OH227343 8.488 1.122 4.349 0.1239 0.2144 -0.1992 18815TIP3 H127344 8.400 1.148 4.376 1.2730 0.8387 3.4693 18815TIP3 H227345 8.479 1.029 4.326 -1.1923 -0.4288 2.4464 18816TIP3 OH227346 5.361 7.445 0.780 0.0164 -0.5159 -0.5554 18816TIP3 H127347 5.308 7.419 0.856 -1.1567 0.6858 -0.9191 18816TIP3 H227348 5.316 7.405 0.705 -0.2578 0.3228 -0.8453 18817TIP3 OH227349 2.262 2.007 1.936 0.2793 -0.1265 0.3455 18817TIP3 H127350 2.325 2.074 1.905 -0.0735 0.0967 0.0990 18817TIP3 H227351 2.285 1.993 2.027 0.8308 -0.2040 0.1992 18818TIP3 OH227352 2.368 9.998 0.012 -0.4066 0.2233 0.3409 18818TIP3 H127353 2.429 9.929 0.036 -0.6879 -0.2886 -0.3815 18818TIP3 H227354 2.407 10.037 15.394 -0.5471 0.4967 0.4073 18819TIP3 OH227355 4.762 3.518 3.678 -0.3425 0.1211 0.3635 18819TIP3 H127356 4.816 3.513 3.757 1.1793 -0.0849 -0.6292 18819TIP3 H227357 4.787 3.441 3.627 -1.1403 0.3470 -0.3973 18820TIP3 OH227358 2.355 6.410 1.079 -0.4998 -0.5381 0.6810 18820TIP3 H127359 2.391 6.343 1.021 -1.0533 0.0492 -0.3743 18820TIP3 H227360 2.339 6.364 1.162 1.7631 -1.0142 0.8974 18821TIP3 OH227361 9.851 7.874 3.763 -0.0899 0.4937 -0.1361 18821TIP3 H127362 9.764 7.891 3.727 0.7033 0.4882 -2.1673 18821TIP3 H227363 9.894 7.821 3.697 1.5071 0.5724 0.8003 18822TIP3 OH227364 5.132 3.579 10.773 0.0666 0.0264 -0.1891 18822TIP3 H127365 5.049 3.537 10.751 0.8998 -2.2214 0.7623 18822TIP3 H227366 5.144 3.561 10.866 1.2151 1.1158 -0.1028 18823TIP3 OH227367 1.866 11.073 2.033 0.7767 0.2321 -0.0074 18823TIP3 H127368 1.791 11.123 2.066 0.0551 -0.3727 -0.6897 18823TIP3 H227369 1.898 11.024 2.109 0.9089 1.0112 0.4445 18824TIP3 OH227370 12.028 4.171 14.670 -0.5464 -1.3801 -0.3817 18824TIP3 H127371 12.107 4.171 14.725 0.4621 -1.8057 -1.7881 18824TIP3 H227372 11.998 4.262 14.674 -0.5271 -1.4012 0.8796 18825TIP3 OH227373 8.122 9.743 4.416 0.5800 -0.3287 0.0881 18825TIP3 H127374 8.051 9.798 4.384 -0.5412 -2.0206 -0.4859 18825TIP3 H227375 8.183 9.804 4.457 -2.0566 1.0824 2.2956 18826TIP3 OH227376 3.601 6.942 10.784 0.4100 -0.0258 -0.1854 18826TIP3 H127377 3.600 7.005 10.856 -0.7886 -1.2122 0.9002 18826TIP3 H227378 3.649 6.986 10.714 1.8951 1.0646 1.4376 18827TIP3 OH227379 3.690 4.422 14.707 0.4809 0.1872 0.2026 18827TIP3 H127380 3.596 4.442 14.715 0.4626 0.1576 0.0744 18827TIP3 H227381 3.710 4.440 14.615 0.0847 -1.9568 -0.3597 18828TIP3 OH227382 9.072 2.284 1.532 -0.7068 0.7423 -0.0020 18828TIP3 H127383 9.132 2.351 1.500 2.7718 -2.2623 -0.3816 18828TIP3 H227384 9.108 2.257 1.616 1.9397 -4.5616 -2.3300 18829TIP3 OH227385 2.424 2.012 3.038 0.1110 -0.1895 0.1275 18829TIP3 H127386 2.352 2.032 2.978 0.4638 1.1015 0.1228 18829TIP3 H227387 2.458 1.928 3.006 -0.1701 0.1181 -1.0265 18830TIP3 OH227388 5.647 4.289 15.309 0.1531 -0.1782 0.0740 18830TIP3 H127389 5.738 4.280 15.279 0.7566 1.3564 1.2965 18830TIP3 H227390 5.600 4.218 15.265 1.5183 0.2498 -2.2294 18831TIP3 OH227391 11.931 1.306 13.312 0.5160 -0.0524 0.3186 18831TIP3 H127392 11.943 1.399 13.294 -1.6114 0.2720 0.2582 18831TIP3 H227393 11.931 1.299 13.407 -1.6565 0.4512 0.4116 18832TIP3 OH227394 10.086 7.198 0.569 -0.5871 0.7008 -0.3087 18832TIP3 H127395 10.004 7.247 0.577 -0.5228 0.9873 -1.2616 18832TIP3 H227396 10.137 7.246 0.504 0.5592 0.8056 0.6536 18833TIP3 OH227397 11.330 0.650 11.652 -0.4435 0.4365 0.9189 18833TIP3 H127398 11.243 0.687 11.637 -0.8874 -0.7525 0.4923 18833TIP3 H227399 11.316 0.555 11.653 0.5495 0.2635 2.7088 18834TIP3 OH227400 2.335 2.161 15.447 -0.7254 -0.3317 -0.1132 18834TIP3 H127401 2.275 2.211 0.042 0.7074 0.7831 0.5064 18834TIP3 H227402 2.311 2.187 15.358 0.4728 2.1877 0.2055 18835TIP3 OH227403 5.201 6.414 10.827 -0.3354 -0.0829 0.3153 18835TIP3 H127404 5.122 6.422 10.881 -0.5231 -0.3444 0.0827 18835TIP3 H227405 5.212 6.501 10.789 -0.6309 -0.1020 0.1833 18836TIP3 OH227406 4.626 5.589 14.876 -0.4341 0.0181 0.4782 18836TIP3 H127407 4.651 5.497 14.884 0.9852 0.4005 0.7053 18836TIP3 H227408 4.579 5.608 14.957 -1.0081 -0.5757 0.2963 18837TIP3 OH227409 6.844 4.635 2.730 -0.3263 -0.2091 -0.2387 18837TIP3 H127410 6.859 4.601 2.818 2.4914 0.7849 -0.2343 18837TIP3 H227411 6.921 4.609 2.680 -1.4051 0.0919 -2.1632 18838TIP3 OH227412 10.673 11.864 12.951 -0.0660 0.2941 -0.6956 18838TIP3 H127413 10.746 11.857 13.013 -0.7483 -0.1898 0.0680 18838TIP3 H227414 10.715 11.881 12.867 0.8907 0.6997 -0.1487 18839TIP3 OH227415 3.885 5.315 13.897 -0.0428 -0.2864 0.1644 18839TIP3 H127416 3.816 5.378 13.876 1.2859 1.0736 -0.2356 18839TIP3 H227417 3.898 5.266 13.816 1.6542 1.6426 -0.8162 18840TIP3 OH227418 5.438 9.232 14.411 -0.2658 0.2117 0.3179 18840TIP3 H127419 5.430 9.160 14.474 2.5103 -1.5189 -1.1093 18840TIP3 H227420 5.512 9.283 14.442 1.3188 -0.8227 -1.5323 18841TIP3 OH227421 8.894 6.505 12.731 0.1938 -0.1007 0.3264 18841TIP3 H127422 8.989 6.510 12.721 0.2821 -1.0881 0.6377 18841TIP3 H227423 8.880 6.492 12.825 -0.1804 -1.4455 0.0904 18842TIP3 OH227424 6.216 4.257 4.942 0.2312 -0.5623 -0.0811 18842TIP3 H127425 6.202 4.244 5.036 0.3675 0.8691 0.1512 18842TIP3 H227426 6.288 4.198 4.920 0.0722 -1.0490 0.6737 18843TIP3 OH227427 0.484 11.738 4.331 0.5439 0.4399 0.0306 18843TIP3 H127428 0.446 11.779 4.253 -0.1575 0.2762 0.2772 18843TIP3 H227429 0.495 11.646 4.306 -1.5973 -0.0783 0.7642 18844TIP3 OH227430 7.082 4.975 3.500 -0.0714 -0.1725 -0.2067 18844TIP3 H127431 7.175 4.993 3.511 -0.1786 -0.0147 0.4845 18844TIP3 H227432 7.055 5.034 3.430 0.6181 -1.1571 -1.3389 18845TIP3 OH227433 4.310 5.113 14.161 0.2345 0.2923 0.2665 18845TIP3 H127434 4.346 5.050 14.099 -2.0099 -0.5637 -0.2708 18845TIP3 H227435 4.303 5.195 14.112 -2.3052 -0.5796 -1.0148 18846TIP3 OH227436 0.830 5.137 11.260 -0.5273 -0.2829 -0.1094 18846TIP3 H127437 0.890 5.086 11.206 -0.3706 -0.2859 0.0678 18846TIP3 H227438 0.749 5.140 11.209 -0.8849 -1.6152 0.3345 18847TIP3 OH227439 7.852 6.145 9.033 0.0214 -0.0890 -0.5342 18847TIP3 H127440 7.808 6.199 9.097 0.6109 -0.2206 -0.0074 18847TIP3 H227441 7.788 6.134 8.962 -0.9519 -0.6851 0.4221 18848TIP3 OH227442 10.689 4.651 13.888 -0.3787 -0.1391 0.1310 18848TIP3 H127443 10.730 4.738 13.884 -0.1171 -0.2805 -0.3781 18848TIP3 H227444 10.763 4.591 13.897 -0.5730 -0.3001 0.6684 18849TIP3 OH227445 0.441 4.440 11.264 -0.1973 0.5244 -0.1962 18849TIP3 H127446 0.525 4.395 11.273 -0.7019 -0.7043 -1.3601 18849TIP3 H227447 0.464 4.527 11.232 0.7271 0.7573 1.0323 18850TIP3 OH227448 5.822 5.467 11.083 0.1302 0.4501 -0.1928 18850TIP3 H127449 5.838 5.461 10.989 -0.8904 0.7339 -0.3931 18850TIP3 H227450 5.855 5.554 11.107 0.1127 0.4968 -0.3382 18851TIP3 OH227451 12.058 7.259 1.519 -0.3482 -0.0851 0.1894 18851TIP3 H127452 12.032 7.182 1.570 -0.4248 -0.4817 -0.4346 18851TIP3 H227453 11.976 7.293 1.484 -0.1986 -0.4414 -0.5295 18852TIP3 OH227454 8.255 4.316 11.551 -0.2057 0.5800 0.0828 18852TIP3 H127455 8.344 4.342 11.575 -1.1607 0.6746 4.4620 18852TIP3 H227456 8.266 4.232 11.505 2.1581 1.4338 -1.0353 18853TIP3 OH227457 2.004 8.475 12.027 0.3229 0.3029 -0.6312 18853TIP3 H127458 2.079 8.530 12.047 0.1433 -0.3060 2.1004 18853TIP3 H227459 2.024 8.390 12.067 0.2836 -1.5326 -4.1019 18854TIP3 OH227460 11.481 0.944 10.593 0.2605 -0.2449 0.0101 18854TIP3 H127461 11.416 0.979 10.655 -0.4863 -2.3537 0.4955 18854TIP3 H227462 11.429 0.914 10.519 0.9512 0.2496 -0.6847 18855TIP3 OH227463 1.763 8.998 4.179 0.5693 -0.1292 -0.2273 18855TIP3 H127464 1.722 8.984 4.264 0.8957 -1.6642 -0.3051 18855TIP3 H227465 1.690 9.023 4.122 -0.0154 -1.2375 0.0098 18856TIP3 OH227466 7.369 7.563 14.376 0.2028 0.1320 0.0810 18856TIP3 H127467 7.436 7.589 14.440 -0.5192 -0.9386 1.3152 18856TIP3 H227468 7.299 7.627 14.387 -0.8818 -1.2637 1.9970 18857TIP3 OH227469 3.248 6.745 13.077 0.6078 0.6503 0.6754 18857TIP3 H127470 3.250 6.841 13.073 1.4327 0.6081 -1.5906 18857TIP3 H227471 3.305 6.722 13.150 -0.2220 1.8697 1.7606 18858TIP3 OH227472 0.641 10.130 9.187 -0.5488 0.4612 -0.2872 18858TIP3 H127473 0.731 10.120 9.218 -0.0136 -0.0679 -1.8771 18858TIP3 H227474 0.587 10.095 9.257 0.5871 -0.7414 0.0337 18859TIP3 OH227475 5.798 4.076 13.437 1.0890 0.1502 0.0080 18859TIP3 H127476 5.759 4.095 13.352 -1.2251 -2.7870 0.2543 18859TIP3 H227477 5.757 4.139 13.497 -0.1029 -0.1172 -0.4923 18860TIP3 OH227478 6.521 0.055 1.371 -0.8827 -0.0749 -0.3643 18860TIP3 H127479 6.535 0.148 1.356 -0.6910 0.1730 1.2110 18860TIP3 H227480 6.542 0.042 1.463 1.7042 -2.1657 -1.1121 18861TIP3 OH227481 5.601 8.281 15.074 0.5797 -0.3129 -0.6604 18861TIP3 H127482 5.604 8.333 14.994 -0.3561 -0.0348 -0.5279 18861TIP3 H227483 5.598 8.346 15.144 1.6348 -0.5554 -0.3813 18862TIP3 OH227484 7.345 11.738 10.978 -0.4729 0.2557 0.2707 18862TIP3 H127485 7.405 11.812 10.986 0.4770 -0.2025 -1.7090 18862TIP3 H227486 7.368 11.680 11.050 -1.6057 2.0749 2.1784 18863TIP3 OH227487 1.433 5.270 11.661 0.4744 -0.3546 0.1578 18863TIP3 H127488 1.367 5.332 11.690 0.3747 0.6740 -2.0485 18863TIP3 H227489 1.393 5.225 11.587 0.1413 -3.9154 2.2644 18864TIP3 OH227490 0.930 10.126 12.555 0.3458 -0.0614 0.1625 18864TIP3 H127491 0.843 10.088 12.561 0.3656 -0.0051 0.7865 18864TIP3 H227492 0.979 10.088 12.627 1.4476 -1.6327 -1.3427 18865TIP3 OH227493 2.439 4.576 15.277 0.2215 0.1354 0.0127 18865TIP3 H127494 2.367 4.532 15.231 -0.1336 2.0475 -1.3624 18865TIP3 H227495 2.400 4.604 15.360 -0.6592 1.1456 -0.7106 18866TIP3 OH227496 5.382 8.059 12.272 -0.4299 0.3175 0.0552 18866TIP3 H127497 5.372 7.965 12.259 -0.3936 0.2803 0.2820 18866TIP3 H227498 5.319 8.100 12.213 0.4583 0.1933 -1.0205 18867TIP3 OH227499 3.112 1.260 1.640 -0.0371 0.1939 0.7123 18867TIP3 H127500 3.055 1.184 1.623 0.5430 0.1314 -1.1953 18867TIP3 H227501 3.051 1.330 1.664 -0.8160 -0.2384 0.0723 18868TIP3 OH227502 2.092 9.857 4.707 -0.4935 -0.0582 0.0017 18868TIP3 H127503 1.999 9.881 4.715 -0.8898 -1.1374 -1.0325 18868TIP3 H227504 2.118 9.891 4.622 0.0237 0.0793 0.2121 18869TIP3 OH227505 9.881 7.423 13.073 0.2186 0.1679 0.3364 18869TIP3 H127506 9.868 7.413 12.978 -0.1265 -1.5560 0.5261 18869TIP3 H227507 9.906 7.335 13.102 0.3742 0.6967 1.8411 18870TIP3 OH227508 2.505 4.769 11.640 -0.9829 0.0769 0.4188 18870TIP3 H127509 2.542 4.833 11.580 1.3875 -1.1680 0.4211 18870TIP3 H227510 2.442 4.720 11.588 -2.0911 1.7001 0.1568 18871TIP3 OH227511 7.900 1.376 1.604 -0.6615 0.3280 -0.1554 18871TIP3 H127512 7.806 1.361 1.618 -0.3061 -1.4646 0.5714 18871TIP3 H227513 7.918 1.458 1.648 -1.6079 -0.0615 1.0125 18872TIP3 OH227514 6.485 10.358 14.317 -0.0619 0.2661 -0.3606 18872TIP3 H127515 6.520 10.327 14.234 -0.6970 -0.9797 -0.1783 18872TIP3 H227516 6.544 10.430 14.342 -0.0823 0.9005 -2.0449 18873TIP3 OH227517 2.476 1.921 13.427 -0.5675 -0.1139 -0.2290 18873TIP3 H127518 2.439 1.966 13.352 -0.7602 -0.5938 -0.4261 18873TIP3 H227519 2.427 1.839 13.432 -1.1134 0.2571 0.9031 18874TIP3 OH227520 3.338 11.861 14.290 0.0337 -0.0238 0.3089 18874TIP3 H127521 3.305 11.811 14.215 3.2808 -1.6689 -0.2016 18874TIP3 H227522 3.368 11.944 14.251 -0.6184 0.1988 0.2653 18875TIP3 OH227523 2.951 11.687 11.657 0.6027 -0.1702 0.3485 18875TIP3 H127524 2.922 11.619 11.597 0.3367 0.4090 -0.1909 18875TIP3 H227525 2.937 11.769 11.609 1.1460 0.2496 0.8884 18876TIP3 OH227526 0.368 7.331 12.331 -0.0881 -0.3781 0.4646 18876TIP3 H127527 0.458 7.335 12.363 -0.3436 0.6722 1.1432 18876TIP3 H227528 0.325 7.266 12.387 -0.0990 0.1977 1.1523 18877TIP3 OH227529 10.407 8.435 11.484 -0.2552 -0.1462 -0.0214 18877TIP3 H127530 10.482 8.445 11.543 -0.0972 -0.0806 -0.2296 18877TIP3 H227531 10.331 8.456 11.538 -0.0874 0.2112 0.0817 18878TIP3 OH227532 11.770 8.537 14.030 -0.0724 0.3929 -0.8158 18878TIP3 H127533 11.851 8.563 14.075 0.5518 -0.5773 -1.3420 18878TIP3 H227534 11.730 8.619 14.003 0.6783 0.8974 -0.4376 18879TIP3 OH227535 3.579 7.982 15.164 -0.2984 -0.2332 0.1818 18879TIP3 H127536 3.539 7.998 15.249 -0.7376 -0.5177 0.0316 18879TIP3 H227537 3.505 7.975 15.103 0.0250 0.3355 -0.2845 18880TIP3 OH227538 5.678 12.053 14.993 -0.1488 0.2960 -0.4959 18880TIP3 H127539 5.727 11.984 14.947 -0.0115 0.5918 -0.7990 18880TIP3 H227540 5.693 12.035 15.085 0.0768 0.0508 -0.5750 18881TIP3 OH227541 5.836 5.943 12.156 -0.2263 -0.3124 0.0977 18881TIP3 H127542 5.809 5.900 12.075 0.4176 0.7037 -0.6806 18881TIP3 H227543 5.835 6.036 12.135 0.3912 -0.0600 1.1321 18882TIP3 OH227544 5.039 2.554 12.743 0.2054 -0.3366 0.4979 18882TIP3 H127545 4.945 2.534 12.746 0.1289 0.1324 1.3219 18882TIP3 H227546 5.069 2.543 12.833 0.5505 1.3296 0.6192 18883TIP3 OH227547 8.576 9.574 13.061 -0.3278 -0.0509 -0.2667 18883TIP3 H127548 8.592 9.525 12.980 0.5126 -1.9422 0.9591 18883TIP3 H227549 8.563 9.664 13.032 -0.6120 -0.7511 -2.5417 18884TIP3 OH227550 3.454 11.951 5.474 -0.3408 -0.6079 0.5219 18884TIP3 H127551 3.451 11.878 5.412 1.5606 0.1183 -0.5100 18884TIP3 H227552 3.387 12.011 5.442 -0.0024 -0.6571 -0.3173 18885TIP3 OH227553 0.864 11.715 9.786 0.0790 0.3113 -0.4838 18885TIP3 H127554 0.849 11.626 9.816 -0.3340 0.5801 0.1337 18885TIP3 H227555 0.957 11.717 9.761 0.2638 -0.1020 0.1586 18886TIP3 OH227556 2.132 9.592 10.423 0.3132 -0.1749 -0.0428 18886TIP3 H127557 2.099 9.506 10.396 -0.2573 0.4159 -1.2751 18886TIP3 H227558 2.127 9.590 10.519 -0.3548 -1.2455 -0.0833 18887TIP3 OH227559 0.934 6.804 11.136 -0.0745 -0.0094 0.7633 18887TIP3 H127560 0.875 6.815 11.210 -1.5433 0.3029 -0.3979 18887TIP3 H227561 1.009 6.758 11.172 -1.1755 -0.7456 2.2447 18888TIP3 OH227562 4.773 9.582 6.192 0.4966 0.6002 -0.5319 18888TIP3 H127563 4.809 9.499 6.163 1.3185 0.8005 -0.1133 18888TIP3 H227564 4.735 9.563 6.278 -0.8779 0.2763 -1.1872 18889TIP3 OH227565 8.193 6.833 10.099 0.1579 -0.6254 -0.1084 18889TIP3 H127566 8.125 6.774 10.131 1.3080 -1.4029 0.9881 18889TIP3 H227567 8.273 6.804 10.143 1.2628 0.0862 -1.5664 18890TIP3 OH227568 4.578 8.433 0.105 0.0428 -0.0201 -0.3043 18890TIP3 H127569 4.640 8.490 0.150 -0.0649 0.8576 -1.2235 18890TIP3 H227570 4.556 8.481 0.025 -2.0418 -0.1551 0.1325 18891TIP3 OH227571 8.758 4.639 13.312 0.1151 0.2926 0.0783 18891TIP3 H127572 8.748 4.595 13.228 -1.1731 0.5994 0.0483 18891TIP3 H227573 8.690 4.600 13.367 1.3366 -0.3484 1.1780 18892TIP3 OH227574 10.084 4.019 0.896 0.0564 0.4764 -0.0772 18892TIP3 H127575 10.155 4.000 0.835 -0.5459 0.7888 -0.8945 18892TIP3 H227576 10.121 4.086 0.955 0.1561 1.3259 -1.0691 18893TIP3 OH227577 1.486 10.147 11.620 0.1838 -0.6066 0.3115 18893TIP3 H127578 1.540 10.156 11.699 -0.8410 -1.1761 1.0882 18893TIP3 H227579 1.471 10.053 11.611 1.1560 -0.6645 -1.1893 18894TIP3 OH227580 8.923 0.944 11.900 0.2249 1.1044 -0.3028 18894TIP3 H127581 8.928 1.007 11.827 0.7271 -0.4755 -1.7050 18894TIP3 H227582 8.986 0.977 11.964 -0.9077 3.0506 -0.1182 18895TIP3 OH227583 11.258 4.140 3.271 -0.2487 0.0522 0.2643 18895TIP3 H127584 11.218 4.188 3.344 0.5493 0.5481 0.3787 18895TIP3 H227585 11.201 4.159 3.196 -0.8996 -0.2093 0.6769 18896TIP3 OH227586 9.605 2.408 4.166 0.3418 0.0323 -0.2975 18896TIP3 H127587 9.682 2.352 4.173 1.1299 1.1980 0.5909 18896TIP3 H227588 9.619 2.477 4.230 -2.3688 -0.8035 1.3663 18897TIP3 OH227589 10.466 1.572 4.871 0.5189 -0.1270 0.0059 18897TIP3 H127590 10.453 1.494 4.925 -0.4422 0.4712 0.6774 18897TIP3 H227591 10.561 1.581 4.864 0.6558 -0.5603 1.1175 18898TIP3 OH227592 1.366 11.642 11.273 0.3242 -0.2274 0.1429 18898TIP3 H127593 1.337 11.613 11.360 -1.8482 1.3248 -0.0010 18898TIP3 H227594 1.430 11.711 11.291 0.2524 -0.2494 0.4949 18899TIP3 OH227595 7.091 5.415 0.100 0.0008 -0.1712 0.0368 18899TIP3 H127596 7.076 5.422 0.194 -2.4598 0.3515 -0.3222 18899TIP3 H227597 7.098 5.506 0.070 0.4678 -0.3263 -0.3384 18900TIP3 OH227598 1.895 3.739 1.470 -0.5081 0.6961 0.0315 18900TIP3 H127599 1.822 3.782 1.515 0.0190 0.3959 1.1997 18900TIP3 H227600 1.935 3.808 1.419 0.9782 1.9496 2.6965 18901TIP3 OH227601 4.373 10.344 15.438 1.1022 -0.1955 0.1499 18901TIP3 H127602 4.350 10.313 0.064 0.1779 -1.6428 -0.5617 18901TIP3 H227603 4.456 10.300 15.417 0.8504 -0.5783 -0.0536 18902TIP3 OH227604 5.034 10.644 11.201 -0.6211 -0.4241 -0.2268 18902TIP3 H127605 4.977 10.639 11.124 -1.1236 -1.3236 0.1925 18902TIP3 H227606 4.988 10.594 11.268 0.1289 -0.2003 0.4661 18903TIP3 OH227607 1.472 10.192 14.247 0.3209 -0.4228 -0.2353 18903TIP3 H127608 1.470 10.281 14.284 1.4482 -1.2468 2.0168 18903TIP3 H227609 1.436 10.137 14.316 2.4621 -2.0562 -0.2978 18904TIP3 OH227610 10.319 11.817 3.370 0.4073 -0.1134 0.3337 18904TIP3 H127611 10.313 11.726 3.339 3.0890 0.0299 -0.9081 18904TIP3 H227612 10.267 11.868 3.309 2.4755 -0.3415 -1.7520 18905TIP3 OH227613 2.269 6.776 1.548 0.2998 -0.7413 -0.5939 18905TIP3 H127614 2.207 6.820 1.491 -0.1155 0.4647 0.7381 18905TIP3 H227615 2.354 6.790 1.507 0.2303 1.6243 -0.0782 18906TIP3 OH227616 4.058 0.349 2.763 0.0385 0.1603 -0.0410 18906TIP3 H127617 3.985 0.290 2.782 0.6184 -0.9879 -1.2149 18906TIP3 H227618 4.116 0.341 2.838 0.1491 -0.8348 -0.2306 18907TIP3 OH227619 1.997 0.074 3.137 0.1413 -0.8328 -0.0528 18907TIP3 H127620 2.013 0.005 3.201 -0.6748 -2.6287 -1.6922 18907TIP3 H227621 1.905 0.097 3.149 0.3061 -0.2881 0.2145 18908TIP3 OH227622 0.964 4.733 13.769 -0.3699 0.0792 -0.2439 18908TIP3 H127623 0.931 4.766 13.852 -2.7691 1.3220 -1.5668 18908TIP3 H227624 0.890 4.742 13.709 0.5287 -2.9041 -2.0009 18909TIP3 OH227625 2.252 3.699 4.228 0.1595 0.2247 -0.2171 18909TIP3 H127626 2.250 3.713 4.133 2.5110 2.4859 -0.0432 18909TIP3 H227627 2.173 3.743 4.260 -0.3412 -0.0310 -1.0844 18910TIP3 OH227628 6.386 3.943 12.054 -0.1178 0.5583 -0.0692 18910TIP3 H127629 6.480 3.959 12.063 -0.0556 0.9198 -1.1584 18910TIP3 H227630 6.379 3.850 12.031 0.0048 0.6150 -0.3411 18911TIP3 OH227631 6.302 4.609 11.159 -0.2455 0.6036 0.7654 18911TIP3 H127632 6.233 4.562 11.112 -0.7333 1.6678 0.4009 18911TIP3 H227633 6.382 4.560 11.140 -0.5578 0.5860 -0.5602 18912TIP3 OH227634 9.554 5.817 14.287 -0.2666 0.2922 0.0893 18912TIP3 H127635 9.613 5.892 14.300 -2.5354 2.0424 0.8973 18912TIP3 H227636 9.485 5.829 14.353 -3.0109 -0.1240 -2.5225 18913TIP3 OH227637 6.110 0.429 14.867 0.2261 0.1285 0.2283 18913TIP3 H127638 6.128 0.392 14.953 0.7339 -0.1580 0.0056 18913TIP3 H227639 6.124 0.356 14.806 0.2408 0.4243 -0.1273 18914TIP3 OH227640 3.133 2.245 9.665 0.7086 0.0592 -0.0132 18914TIP3 H127641 3.159 2.213 9.751 1.7542 -0.0208 -0.3475 18914TIP3 H227642 3.203 2.215 9.606 -0.3862 -0.5886 -1.0333 18915TIP3 OH227643 4.937 3.829 0.211 0.6431 -0.1455 0.2009 18915TIP3 H127644 5.022 3.808 0.249 0.8995 -1.2903 -0.9536 18915TIP3 H227645 4.948 3.917 0.174 0.5876 0.7026 2.0894 18916TIP3 OH227646 9.178 0.699 12.503 0.5293 0.8462 0.0266 18916TIP3 H127647 9.102 0.709 12.560 0.3911 -2.3021 0.5612 18916TIP3 H227648 9.152 0.742 12.421 -1.4402 0.7034 0.5223 18917TIP3 OH227649 9.717 2.178 3.378 0.0955 -0.4551 0.0363 18917TIP3 H127650 9.697 2.124 3.302 -0.3657 -1.7630 1.0632 18917TIP3 H227651 9.747 2.116 3.444 -1.1301 0.4461 1.4901 18918TIP3 OH227652 7.303 1.127 0.651 -0.1218 0.1620 0.6557 18918TIP3 H127653 7.261 1.042 0.659 1.4641 -0.7149 0.2086 18918TIP3 H227654 7.326 1.152 0.740 2.1956 -1.4236 0.5996 18919TIP3 OH227655 10.211 1.394 12.049 -0.4701 -0.1030 0.2578 18919TIP3 H127656 10.130 1.443 12.040 -1.2676 -1.5630 -0.8500 18919TIP3 H227657 10.255 1.433 12.125 -1.5106 1.6485 -0.0133 18920TIP3 OH227658 6.697 1.831 15.438 0.2505 -0.7562 -0.5022 18920TIP3 H127659 6.734 1.843 15.350 0.8416 -0.9596 -0.2835 18920TIP3 H227660 6.642 1.753 15.430 0.7964 -1.1442 -0.5408 18921TIP3 OH227661 4.596 2.935 4.740 -0.2925 -0.6229 -0.1678 18921TIP3 H127662 4.540 2.927 4.817 -1.0163 0.4994 -0.5511 18921TIP3 H227663 4.639 3.020 4.751 0.1488 -0.7808 -0.6460 18922TIP3 OH227664 10.238 9.311 13.791 0.2470 0.3844 -0.1366 18922TIP3 H127665 10.175 9.271 13.731 -0.4861 0.6008 0.4707 18922TIP3 H227666 10.187 9.376 13.839 0.4341 -0.8601 1.8273 18923TIP3 OH227667 9.867 7.837 12.102 -0.1807 0.0193 0.0568 18923TIP3 H127668 9.871 7.911 12.042 1.3186 -1.1584 -1.3787 18923TIP3 H227669 9.803 7.777 12.063 -0.0760 -0.2316 0.2663 18924TIP3 OH227670 9.130 1.243 15.168 0.3221 -1.2132 -0.0371 18924TIP3 H127671 9.204 1.206 15.120 -0.6906 -0.7417 -2.0496 18924TIP3 H227672 9.170 1.283 15.245 2.0541 -1.7144 -0.6198 18925TIP3 OH227673 3.605 3.328 15.039 0.7021 -0.2439 0.6369 18925TIP3 H127674 3.695 3.355 15.019 1.0870 -1.8477 0.0881 18925TIP3 H227675 3.613 3.276 15.119 0.1223 0.3505 1.0937 18926TIP3 OH227676 1.501 6.403 3.977 0.3802 -0.0384 0.3373 18926TIP3 H127677 1.452 6.397 4.060 -1.0962 1.3358 -0.3855 18926TIP3 H227678 1.492 6.494 3.951 -0.8564 -0.8347 -2.3058 18927TIP3 OH227679 3.198 3.139 2.468 0.1081 -0.2880 0.4127 18927TIP3 H127680 3.158 3.223 2.490 1.9489 0.3157 1.7978 18927TIP3 H227681 3.154 3.110 2.388 -1.0470 1.6553 0.3014 18928TIP3 OH227682 10.189 4.445 4.858 -0.3773 -0.4512 -0.0864 18928TIP3 H127683 10.188 4.487 4.944 -1.2533 0.3268 -0.4613 18928TIP3 H227684 10.198 4.352 4.878 1.9061 -0.1112 0.7372 18929TIP3 OH227685 0.650 11.088 2.276 0.6097 -0.3044 0.4741 18929TIP3 H127686 0.713 11.147 2.317 0.1854 1.4114 -1.2201 18929TIP3 H227687 0.569 11.139 2.269 -0.0371 -1.3794 -0.2960 18930TIP3 OH227688 4.746 10.749 5.703 0.3050 0.2790 0.3342 18930TIP3 H127689 4.717 10.673 5.753 -1.1529 0.8536 0.4036 18930TIP3 H227690 4.748 10.720 5.612 1.4377 -0.3179 0.5334 18931TIP3 OH227691 0.129 6.161 11.838 0.1350 -0.6334 0.0663 18931TIP3 H127692 0.055 6.130 11.787 -0.5940 -0.8748 1.2241 18931TIP3 H227693 0.155 6.086 11.891 2.3915 -1.1146 -1.5768 18932TIP3 OH227694 11.455 2.306 2.550 0.4280 0.3404 -0.3679 18932TIP3 H127695 11.499 2.259 2.480 0.3326 1.2601 -1.0620 18932TIP3 H227696 11.447 2.396 2.518 -1.9365 0.2272 -0.2625 18933TIP3 OH227697 3.084 6.193 11.935 0.1856 0.6329 -1.0951 18933TIP3 H127698 3.091 6.286 11.955 1.8587 0.5179 -0.9973 18933TIP3 H227699 2.991 6.173 11.946 0.0707 1.8970 0.6496 18934TIP3 OH227700 7.037 0.094 8.771 -0.1880 0.4824 0.4074 18934TIP3 H127701 7.066 0.152 8.842 3.1681 0.0021 -0.4055 18934TIP3 H227702 7.111 0.090 8.711 -1.2361 -2.6147 -0.9071 18935TIP3 OH227703 11.788 10.457 4.556 0.2382 -0.2199 0.1714 18935TIP3 H127704 11.771 10.526 4.492 0.5539 0.1843 0.5180 18935TIP3 H227705 11.702 10.424 4.580 0.1250 -0.4740 -0.5713 18936TIP3 OH227706 7.839 10.758 11.657 -0.7047 -0.2668 0.3797 18936TIP3 H127707 7.920 10.771 11.705 -0.3961 0.9645 -0.4237 18936TIP3 H227708 7.804 10.846 11.645 -0.8894 -0.5503 -1.4261 18937TIP3 OH227709 10.342 3.279 3.290 -0.4464 0.0407 0.2806 18937TIP3 H127710 10.255 3.262 3.326 -0.0949 -2.0310 0.2795 18937TIP3 H227711 10.342 3.233 3.206 0.3521 0.8005 -0.1459 18938TIP3 OH227712 9.051 3.375 12.636 0.0390 0.7136 -0.7376 18938TIP3 H127713 9.125 3.354 12.579 1.9977 1.0299 1.4766 18938TIP3 H227714 9.077 3.339 12.722 0.1705 5.2811 1.4425 18939TIP3 OH227715 9.220 2.850 1.457 0.2142 -0.6888 0.7720 18939TIP3 H127716 9.148 2.910 1.476 -0.1687 -0.8375 -0.1209 18939TIP3 H227717 9.299 2.905 1.460 -0.1935 0.0330 -0.6793 18940TIP3 OH227718 7.828 10.664 2.336 0.0605 -0.1514 0.1559 18940TIP3 H127719 7.855 10.755 2.348 -0.5446 -0.1028 1.1958 18940TIP3 H227720 7.887 10.631 2.267 0.4764 0.9300 -0.0267 18941TIP3 OH227721 11.949 2.957 9.611 0.1871 0.0665 -0.5590 18941TIP3 H127722 12.044 2.962 9.617 0.1389 0.3356 0.0981 18941TIP3 H227723 11.922 3.042 9.576 0.1909 -0.0197 -0.7709 18942TIP3 OH227724 9.585 8.865 0.849 0.2543 -0.4051 0.1480 18942TIP3 H127725 9.578 8.792 0.787 1.0001 -0.4257 0.0807 18942TIP3 H227726 9.530 8.934 0.811 -0.6162 -0.9916 0.3146 18943TIP3 OH227727 0.658 11.356 1.464 -0.4552 0.1370 0.0785 18943TIP3 H127728 0.578 11.320 1.425 0.8673 -2.7747 -0.2014 18943TIP3 H227729 0.647 11.341 1.558 0.7773 -2.8151 -0.1485 18944TIP3 OH227730 3.867 11.569 0.187 0.4125 -0.0109 0.1975 18944TIP3 H127731 3.931 11.636 0.164 -0.2455 1.2676 1.9258 18944TIP3 H227732 3.785 11.617 0.199 -0.2248 -1.2109 0.7984 18945TIP3 OH227733 3.520 4.028 4.519 -0.1931 0.5422 -0.0826 18945TIP3 H127734 3.507 4.051 4.611 2.6615 -0.3273 0.6581 18945TIP3 H227735 3.456 4.081 4.471 0.0355 3.0853 2.2016 18946TIP3 OH227736 0.982 9.955 2.729 0.7463 -0.0551 -0.2107 18946TIP3 H127737 0.968 10.023 2.795 -1.1153 0.1966 -0.7803 18946TIP3 H227738 1.034 9.998 2.661 -1.1782 1.1649 -0.9946 18947TIP3 OH227739 8.967 5.321 2.500 -0.1692 -0.5741 0.6375 18947TIP3 H127740 8.906 5.260 2.541 -1.2537 -0.1591 -0.3226 18947TIP3 H227741 8.920 5.404 2.495 1.0381 0.1729 1.2818 18948TIP3 OH227742 0.809 6.764 5.717 -0.6183 0.0334 0.4644 18948TIP3 H127743 0.857 6.711 5.780 -0.2856 -0.0654 0.1293 18948TIP3 H227744 0.817 6.717 5.635 -0.1397 0.6999 0.1164 18949TIP3 OH227745 7.855 0.452 4.128 -0.1440 0.2082 0.0861 18949TIP3 H127746 7.892 0.540 4.133 -0.1873 0.2087 0.3840 18949TIP3 H227747 7.834 0.429 4.218 1.1188 -0.6371 0.1959 18950TIP3 OH227748 10.265 5.480 9.937 0.5463 -0.0168 0.5263 18950TIP3 H127749 10.204 5.430 9.882 -0.4989 -2.4773 3.6140 18950TIP3 H227750 10.352 5.453 9.907 0.1899 1.1961 -1.9049 18951TIP3 OH227751 9.503 8.254 6.034 -0.4076 -0.3292 -0.2977 18951TIP3 H127752 9.502 8.179 5.975 1.0157 -1.4702 1.0357 18951TIP3 H227753 9.578 8.306 6.005 -1.2629 0.5248 -1.0830 18952TIP3 OH227754 10.390 5.679 4.491 -0.4237 0.4571 -0.2649 18952TIP3 H127755 10.298 5.654 4.497 -0.9485 2.0834 -1.1257 18952TIP3 H227756 10.394 5.767 4.529 1.0969 -0.2247 1.3102 18953TIP3 OH227757 11.645 8.396 12.511 -0.2875 0.0086 0.5997 18953TIP3 H127758 11.613 8.355 12.591 -0.2459 -0.9835 0.1241 18953TIP3 H227759 11.727 8.352 12.492 1.3037 2.2978 1.6225 18954TIP3 OH227760 2.982 2.036 2.131 0.6742 -0.0640 -0.1808 18954TIP3 H127761 2.890 2.058 2.115 1.1220 3.0420 0.8086 18954TIP3 H227762 3.031 2.084 2.065 1.6486 -1.9314 -0.8997 18955TIP3 OH227763 7.733 6.674 11.806 -0.1191 -0.4887 0.3460 18955TIP3 H127764 7.777 6.625 11.737 0.4993 0.9072 -0.2802 18955TIP3 H227765 7.683 6.741 11.761 -1.5739 -0.9757 1.1499 18956TIP3 OH227766 1.968 9.088 12.368 0.2612 0.5748 0.2698 18956TIP3 H127767 1.966 9.005 12.415 -3.3426 0.3461 -0.0625 18956TIP3 H227768 1.993 9.064 12.278 -1.6577 -0.3973 -0.0661 18957TIP3 OH227769 0.847 1.770 3.393 0.2105 -0.4965 -0.0059 18957TIP3 H127770 0.918 1.715 3.427 0.8360 0.2908 -0.0203 18957TIP3 H227771 0.767 1.727 3.423 0.7252 -0.1397 1.9850 18958TIP3 OH227772 0.398 5.915 5.138 0.1502 -0.2438 0.2958 18958TIP3 H127773 0.405 5.822 5.158 -1.3461 -0.7310 -1.2362 18958TIP3 H227774 0.393 5.919 5.042 1.9575 1.5633 0.2149 18959TIP3 OH227775 3.708 10.914 14.517 0.2333 0.0655 -0.1016 18959TIP3 H127776 3.800 10.936 14.524 0.4251 -0.4296 -0.9450 18959TIP3 H227777 3.669 10.948 14.598 1.4290 -1.1409 1.0380 18960TIP3 OH227778 2.879 9.370 2.430 0.1102 0.2460 0.0289 18960TIP3 H127779 2.839 9.400 2.511 -0.2073 -0.8106 0.2767 18960TIP3 H227780 2.838 9.286 2.412 -1.4672 1.4111 -2.4109 18961TIP3 OH227781 8.927 3.626 11.859 -0.1440 0.7148 0.0071 18961TIP3 H127782 8.887 3.667 11.935 -0.6560 -1.0596 0.7652 18961TIP3 H227783 9.021 3.624 11.880 -0.2162 0.7395 0.3482 18962TIP3 OH227784 1.081 6.528 1.993 -0.3130 -0.0738 -0.0965 18962TIP3 H127785 1.064 6.512 2.085 -2.7137 -0.6085 -0.5741 18962TIP3 H227786 1.026 6.465 1.947 2.0036 -0.9171 -1.9219 18963TIP3 OH227787 8.101 11.285 14.618 -0.2303 -0.0621 0.1849 18963TIP3 H127788 8.032 11.219 14.619 0.1516 -0.4559 1.4650 18963TIP3 H227789 8.182 11.236 14.626 0.2226 0.4068 -1.2033 18964TIP3 OH227790 8.409 3.788 3.079 -0.2249 -0.1460 0.1116 18964TIP3 H127791 8.383 3.767 2.989 1.6682 -0.2985 -0.4458 18964TIP3 H227792 8.330 3.772 3.131 -0.8590 -1.8238 -1.2591 18965TIP3 OH227793 7.271 0.082 12.449 -0.5557 0.5129 0.3606 18965TIP3 H127794 7.312 0.105 12.532 0.0197 -0.3938 0.3371 18965TIP3 H227795 7.225 12.123 12.466 1.9033 -1.2432 -0.8741 18966TIP3 OH227796 6.760 11.737 12.343 0.1944 0.1312 -0.2299 18966TIP3 H127797 6.714 11.721 12.426 0.2460 2.0160 0.2005 18966TIP3 H227798 6.690 11.756 12.281 0.2841 1.4044 0.0423 18967TIP3 OH227799 11.967 5.723 13.686 -0.4048 -0.7884 -0.0069 18967TIP3 H127800 11.913 5.647 13.660 -2.5009 -0.7630 3.6160 18967TIP3 H227801 11.947 5.736 13.778 3.1038 1.6809 0.5980 18968TIP3 OH227802 10.460 10.624 12.803 -0.5364 -0.2582 -0.6391 18968TIP3 H127803 10.516 10.667 12.739 0.0519 -1.1312 -0.7287 18968TIP3 H227804 10.461 10.682 12.879 -0.0909 0.0946 -0.9114 18969TIP3 OH227805 9.339 6.053 2.503 -0.0689 0.0392 -0.2557 18969TIP3 H127806 9.427 6.069 2.470 -0.5785 -2.0315 -2.9772 18969TIP3 H227807 9.281 6.097 2.441 -1.0470 1.4218 1.5229 18970TIP3 OH227808 3.665 10.324 12.793 0.4718 0.5865 -0.7619 18970TIP3 H127809 3.690 10.294 12.881 -1.6205 -1.0060 -0.6311 18970TIP3 H227810 3.684 10.417 12.794 -0.1545 0.7759 1.6715 18971TIP3 OH227811 6.657 1.949 13.530 -0.4746 -0.8854 -0.6921 18971TIP3 H127812 6.678 2.028 13.580 -1.5133 0.1951 -1.8809 18971TIP3 H227813 6.696 1.965 13.444 -1.3298 -1.3375 -1.1672 18972TIP3 OH227814 3.441 3.613 12.307 -0.2347 -0.2059 -0.1713 18972TIP3 H127815 3.410 3.628 12.218 0.8874 0.2519 -0.5054 18972TIP3 H227816 3.507 3.544 12.298 -3.2271 -3.5007 0.9475 18973TIP3 OH227817 0.952 1.484 2.349 -0.6547 -0.2771 0.3774 18973TIP3 H127818 1.029 1.427 2.345 0.0290 0.6081 0.6863 18973TIP3 H227819 0.889 1.443 2.289 -1.0600 -2.6129 2.2445 18974TIP3 OH227820 11.445 1.005 14.047 -0.5170 -0.3398 0.0755 18974TIP3 H127821 11.391 1.050 14.112 -1.1429 -0.0098 -0.6568 18974TIP3 H227822 11.534 1.033 14.066 -0.6119 -0.7671 1.2014 18975TIP3 OH227823 6.935 9.893 13.861 -0.5812 -0.1718 -0.0409 18975TIP3 H127824 7.011 9.838 13.881 0.4014 0.8095 -0.9574 18975TIP3 H227825 6.865 9.857 13.915 0.7620 -0.5354 1.5236 18976TIP3 OH227826 3.715 2.476 11.937 0.5445 0.2771 0.3222 18976TIP3 H127827 3.629 2.514 11.923 -0.0574 0.1663 3.1412 18976TIP3 H227828 3.769 2.511 11.866 -1.9864 -0.4919 -2.1829 18977TIP3 OH227829 1.378 0.517 5.378 0.0512 0.1476 -0.0835 18977TIP3 H127830 1.333 0.476 5.305 -1.6723 0.6204 0.6477 18977TIP3 H227831 1.454 0.560 5.339 -0.3614 -0.3200 -1.4510 18978TIP3 OH227832 7.211 0.602 10.490 -0.1624 0.1008 0.1946 18978TIP3 H127833 7.264 0.658 10.434 -0.0364 -0.0388 0.1740 18978TIP3 H227834 7.259 0.519 10.493 0.1423 0.2931 0.9800 18979TIP3 OH227835 4.439 10.945 11.033 0.6170 0.3970 -1.0195 18979TIP3 H127836 4.400 10.928 10.947 -0.4891 -0.2552 -0.4044 18979TIP3 H227837 4.389 11.019 11.067 -0.6639 -0.9152 0.0873 18980TIP3 OH227838 9.691 6.231 12.545 0.5357 -0.5548 0.1032 18980TIP3 H127839 9.754 6.176 12.591 0.0047 0.1883 1.8069 18980TIP3 H227840 9.725 6.320 12.555 -0.9939 -0.0690 1.5611 18981TIP3 OH227841 5.423 4.820 12.540 -0.7289 0.6684 -0.0856 18981TIP3 H127842 5.332 4.820 12.510 0.0317 1.0250 -2.6392 18981TIP3 H227843 5.459 4.903 12.509 1.2469 -0.7397 -1.8896 18982TIP3 OH227844 10.988 10.710 15.200 -0.0711 0.2969 -0.2146 18982TIP3 H127845 11.033 10.764 15.134 1.1093 -0.6544 -0.2144 18982TIP3 H227846 10.932 10.772 15.247 0.6011 1.3641 -0.7807 18983TIP3 OH227847 2.304 1.010 4.759 0.1405 -0.4048 -0.6961 18983TIP3 H127848 2.305 1.088 4.704 0.2406 -0.4429 -0.7481 18983TIP3 H227849 2.295 1.044 4.848 -3.4721 -0.4238 -0.9058 18984TIP3 OH227850 1.828 10.001 2.180 -0.4083 -0.4002 0.2858 18984TIP3 H127851 1.822 9.995 2.275 0.6012 -1.3083 0.3058 18984TIP3 H227852 1.784 9.923 2.148 -0.3421 -0.3287 0.0217 18985TIP3 OH227853 2.244 8.094 13.068 -0.0528 -0.0536 0.0917 18985TIP3 H127854 2.231 8.181 13.032 1.0783 0.0601 -0.0710 18985TIP3 H227855 2.202 8.097 13.154 -0.6969 0.4031 -0.2319 18986TIP3 OH227856 3.039 10.067 9.521 -0.0154 -0.2799 -0.1937 18986TIP3 H127857 3.022 9.999 9.456 -0.7099 -0.0048 -0.3161 18986TIP3 H227858 3.005 10.147 9.481 2.1250 0.4432 -0.6881 18987TIP3 OH227859 0.133 10.833 11.616 -0.1914 0.2497 -0.5240 18987TIP3 H127860 0.124 10.907 11.556 2.3285 0.4799 -0.7080 18987TIP3 H227861 0.119 10.870 11.703 -0.0611 0.7063 -0.6969 18988TIP3 OH227862 11.789 6.172 10.682 -0.1236 -0.3980 -0.0139 18988TIP3 H127863 11.807 6.138 10.770 -1.0885 -0.0562 0.3298 18988TIP3 H227864 11.874 6.202 10.650 0.3759 -1.2184 0.4965 18989TIP3 OH227865 8.201 9.428 0.143 0.6896 -0.1125 -0.5901 18989TIP3 H127866 8.235 9.440 0.054 -0.9479 0.8402 -1.1320 18989TIP3 H227867 8.243 9.497 0.195 1.3465 -0.4210 -0.6991 18990TIP3 OH227868 4.136 5.491 7.651 -0.4906 0.2085 0.3498 18990TIP3 H127869 4.095 5.500 7.565 0.2200 1.3252 0.1116 18990TIP3 H227870 4.109 5.569 7.699 -2.3119 -1.2070 1.7989 18991TIP3 OH227871 3.872 11.704 2.273 -0.4053 -0.3255 0.1442 18991TIP3 H127872 3.877 11.722 2.366 0.5126 -0.5137 0.1395 18991TIP3 H227873 3.846 11.612 2.267 -2.1529 0.1230 0.1829 18992TIP3 OH227874 6.817 10.342 15.269 0.2155 -0.0228 -0.4119 18992TIP3 H127875 6.756 10.343 15.343 0.4296 0.2919 -0.2359 18992TIP3 H227876 6.763 10.366 15.193 -0.2243 -1.3308 -0.5446 18993TIP3 OH227877 1.998 8.695 12.937 0.4771 -0.1863 0.1784 18993TIP3 H127878 1.943 8.620 12.914 0.0986 0.0085 0.4435 18993TIP3 H227879 2.017 8.685 13.030 0.7577 -0.1626 0.1275 18994TIP3 OH227880 6.787 5.790 4.784 0.3219 -0.0042 0.6013 18994TIP3 H127881 6.742 5.730 4.725 -1.9369 2.0067 0.1276 18994TIP3 H227882 6.786 5.747 4.869 -0.5019 -0.9697 0.1200 18995TIP3 OH227883 10.250 5.053 5.209 -0.5462 0.2747 -0.2924 18995TIP3 H127884 10.328 5.015 5.170 0.4064 1.1513 0.6931 18995TIP3 H227885 10.235 5.002 5.288 -1.4774 -0.4125 -0.8835 18996TIP3 OH227886 5.304 1.223 11.370 -0.0480 0.6662 -0.5048 18996TIP3 H127887 5.360 1.226 11.447 -0.3730 0.7374 -0.2671 18996TIP3 H227888 5.317 1.135 11.334 -0.0271 0.5703 -0.2658 18997TIP3 OH227889 2.551 5.667 11.564 -0.8661 0.3532 -0.3521 18997TIP3 H127890 2.494 5.705 11.630 0.3668 1.3992 0.1556 18997TIP3 H227891 2.498 5.600 11.522 -2.7171 1.8031 -0.4416 18998TIP3 OH227892 9.599 5.662 11.084 0.3071 0.2102 0.4330 18998TIP3 H127893 9.606 5.640 10.991 -0.3611 -0.8271 0.6062 18998TIP3 H227894 9.587 5.578 11.128 1.0049 0.6515 1.5087 18999TIP3 OH227895 0.313 5.640 13.917 0.4225 0.0560 0.1231 18999TIP3 H127896 0.253 5.660 13.845 -0.1608 -1.4810 0.1397 18999TIP3 H227897 0.334 5.548 13.905 1.3137 0.1061 1.2047 19000TIP3 OH227898 3.277 5.970 12.614 0.1229 -0.0220 -0.3951 19000TIP3 H127899 3.319 5.917 12.682 0.2611 -0.0881 -0.5297 19000TIP3 H227900 3.339 5.968 12.541 0.3058 0.6451 -0.2610 19001TIP3 OH227901 10.892 4.408 14.578 0.5612 -0.4293 0.1476 19001TIP3 H127902 10.797 4.410 14.568 0.4102 -1.8525 1.0467 19001TIP3 H227903 10.926 4.432 14.492 -0.6174 -2.9318 -1.1038 19002TIP3 OH227904 5.883 0.892 10.425 -0.6782 0.5207 -0.5494 19002TIP3 H127905 5.933 0.936 10.493 -1.2308 0.2700 0.0296 19002TIP3 H227906 5.947 0.873 10.356 1.0006 -3.1500 1.6966 19003TIP3 OH227907 9.131 2.439 2.885 0.0221 -0.1400 0.9734 19003TIP3 H127908 9.206 2.492 2.856 -1.1449 1.2323 0.3259 19003TIP3 H227909 9.170 2.368 2.936 1.8381 -0.1115 -0.2728 19004TIP3 OH227910 8.356 2.925 0.926 0.6804 0.3681 0.2322 19004TIP3 H127911 8.343 3.017 0.949 -2.1628 -0.1376 1.1452 19004TIP3 H227912 8.323 2.877 1.002 0.4140 -1.4100 -0.9420 19005TIP3 OH227913 4.948 10.917 0.507 -0.5542 -0.1518 0.3186 19005TIP3 H127914 4.991 10.832 0.499 0.4404 0.4447 -1.1194 19005TIP3 H227915 4.861 10.903 0.469 -0.4153 -0.5494 0.1330 19006TIP3 OH227916 8.184 4.210 15.441 0.6256 -0.1271 -0.5824 19006TIP3 H127917 8.137 4.290 15.419 1.3798 -0.1018 -2.2146 19006TIP3 H227918 8.207 4.171 15.357 1.8232 -1.1430 0.1791 19007TIP3 OH227919 5.713 3.584 14.910 0.3631 -0.0263 0.4759 19007TIP3 H127920 5.635 3.529 14.917 0.4215 0.0563 1.9815 19007TIP3 H227921 5.709 3.642 14.986 0.0924 2.3935 -1.2538 19008TIP3 OH227922 10.063 3.540 1.884 0.3405 -0.2707 -0.3769 19008TIP3 H127923 10.063 3.598 1.960 1.2084 -1.5883 0.6781 19008TIP3 H227924 10.125 3.581 1.824 1.4371 -0.4169 0.6198 19009TIP3 OH227925 11.133 11.879 11.569 -0.6260 -0.0078 -0.1061 19009TIP3 H127926 11.081 11.800 11.555 -1.7392 0.8030 -0.7781 19009TIP3 H227927 11.084 11.928 11.636 0.3088 -0.0915 0.6591 19010TIP3 OH227928 9.490 2.602 14.459 -0.2671 0.3734 -0.8808 19010TIP3 H127929 9.569 2.572 14.413 -0.6020 0.8219 -1.7831 19010TIP3 H227930 9.505 2.695 14.474 -0.5665 0.4299 -0.9297 19011TIP3 OH227931 9.507 8.506 10.180 -0.0037 -0.1705 -0.2943 19011TIP3 H127932 9.429 8.547 10.142 -0.2752 -0.6258 -0.2346 19011TIP3 H227933 9.494 8.413 10.168 0.1009 -0.3056 0.5250 19012TIP3 OH227934 3.142 1.699 1.845 0.1840 0.1305 0.1061 19012TIP3 H127935 3.098 1.782 1.828 3.0479 1.3201 -2.5175 19012TIP3 H227936 3.229 1.723 1.877 0.9165 -1.8428 -0.2451 19013TIP3 OH227937 0.331 6.679 13.633 -0.4444 0.1356 -0.1467 19013TIP3 H127938 0.367 6.693 13.546 -1.5385 -0.0586 -0.6488 19013TIP3 H227939 0.342 6.585 13.649 -0.2487 0.1703 -0.0866 19014TIP3 OH227940 3.606 6.370 11.781 -0.6902 -0.0915 0.3131 19014TIP3 H127941 3.568 6.411 11.704 1.0600 0.3472 -0.3853 19014TIP3 H227942 3.561 6.286 11.790 -1.8573 0.4458 -0.3591 19015TIP3 OH227943 11.557 8.600 4.138 -0.2472 0.3001 0.4052 19015TIP3 H127944 11.539 8.506 4.131 1.1887 0.0626 -0.2344 19015TIP3 H227945 11.638 8.614 4.090 -0.2430 1.8224 0.7879 19016TIP3 OH227946 7.972 5.775 11.374 0.2684 -0.3577 0.0923 19016TIP3 H127947 7.918 5.854 11.368 -0.3335 -0.6703 1.1500 19016TIP3 H227948 8.026 5.776 11.295 -1.4298 -0.1320 -1.1174 19017TIP3 OH227949 11.656 2.562 1.371 0.5587 -0.3791 -0.6428 19017TIP3 H127950 11.652 2.496 1.440 -0.0928 -0.3665 -0.6659 19017TIP3 H227951 11.645 2.645 1.418 -2.0114 -0.4710 -0.9536 19018TIP3 OH227952 8.053 3.539 2.382 -0.0179 0.0827 -0.4161 19018TIP3 H127953 7.990 3.584 2.326 0.3448 0.2307 -0.7148 19018TIP3 H227954 8.050 3.586 2.465 2.5137 2.6608 -1.6157 19019TIP3 OH227955 10.643 11.774 0.230 0.0401 -0.3802 -0.0048 19019TIP3 H127956 10.724 11.760 0.280 -0.3854 -0.7343 0.6023 19019TIP3 H227957 10.625 11.868 0.241 -0.0589 -0.4577 0.5324 19020TIP3 OH227958 11.415 3.738 2.686 0.5046 0.1439 -0.1437 19020TIP3 H127959 11.365 3.813 2.717 0.5402 0.5997 -1.1482 19020TIP3 H227960 11.356 3.693 2.626 1.0180 0.2577 -0.7507 19021TIP3 OH227961 9.747 5.870 10.219 0.3340 -0.3826 0.8355 19021TIP3 H127962 9.725 5.875 10.312 1.3280 0.0308 1.0692 19021TIP3 H227963 9.804 5.794 10.212 -0.7714 -1.1893 0.3211 19022TIP3 OH227964 7.544 9.013 10.752 0.2965 0.3030 -0.3323 19022TIP3 H127965 7.591 9.087 10.712 -2.7444 1.9665 -1.1240 19022TIP3 H227966 7.548 9.031 10.846 -0.6859 1.7307 -0.5284 19023TIP3 OH227967 4.328 5.901 2.112 0.4190 -0.7983 0.7434 19023TIP3 H127968 4.381 5.980 2.104 0.0901 -0.7453 -1.6995 19023TIP3 H227969 4.307 5.895 2.205 1.9317 0.9832 1.2583 19024TIP3 OH227970 5.450 6.141 11.548 0.3673 0.1763 -0.2176 19024TIP3 H127971 5.492 6.058 11.571 1.1985 -0.2409 -2.8627 19024TIP3 H227972 5.356 6.121 11.549 0.3843 -0.0203 1.7090 19025TIP3 OH227973 4.751 4.052 2.489 -0.0622 -0.5577 -0.1028 19025TIP3 H127974 4.825 4.058 2.550 -0.7204 -1.8583 0.8471 19025TIP3 H227975 4.690 4.120 2.518 -0.1952 -0.9081 0.4401 19026TIP3 OH227976 11.467 8.606 10.286 0.1710 -0.2867 0.9505 19026TIP3 H127977 11.419 8.631 10.207 0.3658 -1.2133 0.5241 19026TIP3 H227978 11.401 8.563 10.341 0.4745 -1.5561 0.3658 19027TIP3 OH227979 10.817 8.379 11.444 -0.3439 0.4475 -0.0527 19027TIP3 H127980 10.809 8.375 11.349 -0.7066 0.4530 -0.0243 19027TIP3 H227981 10.789 8.468 11.467 -0.5508 0.3480 0.0857 19028TIP3 OH227982 1.197 4.462 4.462 0.3667 0.4190 0.2591 19028TIP3 H127983 1.269 4.523 4.471 -0.7083 1.8114 -0.2903 19028TIP3 H227984 1.120 4.517 4.450 -0.4877 -1.0492 -1.4231 19029TIP3 OH227985 1.487 5.814 5.632 -0.3168 0.1124 0.2542 19029TIP3 H127986 1.575 5.781 5.613 0.4241 2.2555 -0.2717 19029TIP3 H227987 1.499 5.870 5.709 -0.4023 3.3521 -1.8909 19030TIP3 OH227988 11.354 12.021 4.137 0.2283 0.7407 -0.0531 19030TIP3 H127989 11.332 12.005 4.229 3.3007 -0.8477 0.5492 19030TIP3 H227990 11.401 12.104 4.137 0.3927 0.6478 -0.1618 19031TIP3 OH227991 2.976 6.135 13.689 0.4546 -0.1440 0.2561 19031TIP3 H127992 2.955 6.192 13.615 -0.0566 0.4901 0.8762 19031TIP3 H227993 3.063 6.164 13.717 1.5213 -1.6449 -1.2491 19032TIP3 OH227994 2.312 10.762 4.405 0.9776 0.1908 0.1829 19032TIP3 H127995 2.335 10.854 4.392 0.9247 0.0072 -1.4644 19032TIP3 H227996 2.375 10.715 4.350 -0.3416 -0.6099 -0.6821 19033TIP3 OH227997 10.419 8.365 2.288 -0.8038 0.0423 0.1809 19033TIP3 H127998 10.371 8.341 2.209 -0.4690 0.1981 -0.0711 19033TIP3 H227999 10.372 8.441 2.323 0.5013 1.5901 -1.2647 19034TIP3 OH228000 2.769 10.057 6.611 0.2857 0.2261 0.3309 19034TIP3 H128001 2.765 10.145 6.575 -0.2787 0.7688 1.6767 19034TIP3 H228002 2.679 10.025 6.606 0.2565 0.1974 0.9729 19035TIP3 OH228003 3.179 7.016 1.981 0.2015 0.1256 -0.3346 19035TIP3 H128004 3.252 6.989 1.925 0.4351 1.9533 -0.9786 19035TIP3 H228005 3.103 7.017 1.923 0.0624 0.2086 -0.1538 19036TIP3 OH228006 3.925 9.056 9.795 -0.1597 -0.1615 -0.4158 19036TIP3 H128007 3.880 8.976 9.823 0.5128 -0.5600 -0.4525 19036TIP3 H228008 3.861 9.101 9.739 -0.2674 -1.0737 -1.0564 19037TIP3 OH228009 3.970 10.541 13.490 0.0236 -0.1377 -0.8257 19037TIP3 H128010 3.925 10.570 13.569 0.1299 -0.1601 -0.7573 19037TIP3 H228011 3.921 10.582 13.419 -0.0882 -0.1395 -0.7490 19038TIP3 OH228012 11.162 8.292 4.132 -0.1740 -0.4910 0.7776 19038TIP3 H128013 11.231 8.331 4.078 1.2795 -1.7258 1.6419 19038TIP3 H228014 11.120 8.228 4.075 -0.4170 0.0689 0.3247 19039TIP3 OH228015 9.308 6.246 12.230 0.2442 -0.8401 -0.0222 19039TIP3 H128016 9.348 6.251 12.317 2.8347 0.8810 -1.1683 19039TIP3 H228017 9.250 6.322 12.226 0.8346 -0.3774 -0.0629 19040TIP3 OH228018 3.128 8.861 10.507 -0.4674 0.1573 0.0372 19040TIP3 H128019 3.054 8.922 10.516 -1.4076 -1.0544 0.8597 19040TIP3 H228020 3.206 8.916 10.518 -1.2762 1.2265 0.6337 19041TIP3 OH228021 4.001 5.444 12.998 -0.4874 0.1199 -0.2219 19041TIP3 H128022 3.989 5.424 13.091 -2.7026 0.5517 -0.3654 19041TIP3 H228023 4.011 5.359 12.956 -0.8071 -0.1600 0.2555 19042TIP3 OH228024 11.291 2.683 2.202 -0.0388 -0.1333 0.0535 19042TIP3 H128025 11.223 2.719 2.259 0.0525 1.0353 -0.5469 19042TIP3 H228026 11.245 2.620 2.147 -0.3735 -0.3105 0.5261 19043TIP3 OH228027 2.877 7.392 3.166 -0.4274 0.0118 -0.6974 19043TIP3 H128028 2.871 7.424 3.075 -3.8451 -0.7214 -0.8895 19043TIP3 H228029 2.934 7.455 3.210 0.0612 1.2913 -2.9896 19044TIP3 OH228030 10.907 5.258 12.209 -0.4325 0.2023 0.2565 19044TIP3 H128031 10.937 5.203 12.136 -1.7061 2.4883 -2.1747 19044TIP3 H228032 10.966 5.333 12.209 -1.4034 0.9952 0.5137 19045TIP3 OH228033 7.119 2.278 9.377 0.8171 -0.3657 0.3131 19045TIP3 H128034 7.167 2.258 9.457 -0.2597 -1.7990 0.6525 19045TIP3 H228035 7.165 2.230 9.309 -0.2572 -2.0064 0.6922 19046TIP3 OH228036 3.766 10.605 15.033 -0.4017 -0.3391 -0.1333 19046TIP3 H128037 3.682 10.611 14.989 -1.0857 -1.4509 0.9358 19046TIP3 H228038 3.745 10.574 15.121 0.9796 0.9965 0.7236 19047TIP3 OH228039 11.976 10.964 15.293 -0.0933 -0.5195 0.0718 19047TIP3 H128040 12.029 11.035 15.256 -1.4710 1.6108 1.9551 19047TIP3 H228041 11.936 10.922 15.217 1.7835 -0.2032 -1.1731 19048TIP3 OH228042 0.242 3.179 14.779 -0.1764 0.1373 0.1820 19048TIP3 H128043 0.179 3.133 14.723 -1.4413 0.9561 0.8812 19048TIP3 H228044 0.311 3.114 14.796 -0.5052 -0.5811 -1.1063 19049TIP3 OH228045 1.632 6.224 1.799 0.4552 -0.2307 -0.2034 19049TIP3 H128046 1.583 6.166 1.741 -1.5127 0.4236 0.6947 19049TIP3 H228047 1.564 6.269 1.850 2.0532 -0.4026 2.2483 19050TIP3 OH228048 4.730 10.475 5.783 -0.2106 0.1605 0.3062 19050TIP3 H128049 4.651 10.462 5.835 0.4139 2.1607 1.8814 19050TIP3 H228050 4.729 10.403 5.720 -2.3061 -0.9288 1.4673 19051TIP3 OH228051 11.498 10.961 2.186 0.0609 0.0352 0.4356 19051TIP3 H128052 11.532 10.908 2.114 -1.7905 -0.3500 -0.1986 19051TIP3 H228053 11.573 11.013 2.214 1.3338 -1.2197 -0.4594 19052TIP3 OH228054 10.937 7.844 10.164 -0.3905 -0.8559 -0.5809 19052TIP3 H128055 10.896 7.805 10.087 -1.6222 -0.7885 0.0123 19052TIP3 H228056 11.024 7.871 10.134 -0.5767 -1.4803 -1.7429 19053TIP3 OH228057 2.819 0.551 1.305 0.7990 0.4767 0.4966 19053TIP3 H128058 2.749 0.540 1.240 -0.4975 1.3586 1.6988 19053TIP3 H228059 2.866 0.468 1.303 -0.9818 -0.5804 0.4472 19054TIP3 OH228060 8.783 8.827 9.986 -0.7740 0.0259 0.1379 19054TIP3 H128061 8.872 8.833 9.951 -0.7927 -0.0859 0.0746 19054TIP3 H228062 8.756 8.737 9.969 -0.6337 -0.1467 0.7979 19055TIP3 OH228063 3.764 12.066 11.829 0.0189 0.1777 -0.4746 19055TIP3 H128064 3.804 12.119 11.760 -1.3725 1.1102 -0.6024 19055TIP3 H228065 3.730 11.989 11.784 0.6709 -0.0787 -0.5358 19056TIP3 OH228066 3.162 8.603 13.617 0.5367 -0.2485 0.6486 19056TIP3 H128067 3.136 8.534 13.557 0.6236 -1.4318 1.9209 19056TIP3 H228068 3.236 8.646 13.574 -1.9705 1.7669 -2.0321 19057TIP3 OH228069 8.358 6.614 4.265 0.3807 0.1863 -0.8643 19057TIP3 H128070 8.337 6.701 4.299 0.8138 -0.3123 0.7677 19057TIP3 H228071 8.427 6.629 4.200 0.1532 1.0915 -0.9053 19058TIP3 OH228072 3.434 1.067 3.868 0.3632 -0.0446 0.1970 19058TIP3 H128073 3.424 0.985 3.916 0.5410 -0.0899 0.1574 19058TIP3 H228074 3.364 1.124 3.901 -0.2608 -0.4864 -0.3410 19059TIP3 OH228075 4.335 8.422 15.294 0.4286 0.5649 0.2169 19059TIP3 H128076 4.380 8.358 15.350 -0.3909 1.1190 1.5786 19059TIP3 H228077 4.343 8.387 15.206 1.6125 -0.4546 0.6964 19060TIP3 OH228078 11.957 6.387 12.793 1.0933 -0.1810 0.7232 19060TIP3 H128079 11.938 6.299 12.823 0.9026 -0.1217 0.7734 19060TIP3 H228080 11.879 6.438 12.813 1.3742 0.1073 1.1197 19061TIP3 OH228081 7.836 11.492 11.057 -0.0392 -0.8455 -0.2753 19061TIP3 H128082 7.787 11.485 10.975 -0.5270 -0.0794 -0.0554 19061TIP3 H228083 7.928 11.490 11.030 -0.1977 -0.0797 -0.8901 19062TIP3 OH228084 7.454 12.051 12.900 -0.4271 -0.1884 0.0200 19062TIP3 H128085 7.379 12.010 12.857 -0.0508 -1.3825 0.4892 19062TIP3 H228086 7.521 11.983 12.903 0.6188 0.8060 -0.2069 19063TIP3 OH228087 10.446 5.590 15.373 -0.3762 0.3116 -0.3999 19063TIP3 H128088 10.410 5.595 0.001 -0.5114 -0.6085 -0.4002 19063TIP3 H228089 10.370 5.595 15.316 -0.2512 1.4335 -0.4927 19064TIP3 OH228090 1.994 2.974 1.032 0.6033 -0.3167 0.3241 19064TIP3 H128091 2.011 2.930 0.949 2.1315 0.1324 0.3815 19064TIP3 H228092 1.926 3.038 1.011 -1.1627 -2.1658 0.0981 19065TIP3 OH228093 1.422 11.309 5.477 -0.3623 0.6650 0.0240 19065TIP3 H128094 1.502 11.322 5.427 -0.6604 -0.9958 -0.9355 19065TIP3 H228095 1.442 11.237 5.536 -0.7691 1.0793 0.6906 19066TIP3 OH228096 3.550 2.384 10.881 0.3313 0.4451 0.0878 19066TIP3 H128097 3.631 2.336 10.896 0.0955 0.4168 1.3633 19066TIP3 H228098 3.488 2.318 10.851 0.9170 0.5732 -1.5535 19067TIP3 OH228099 3.789 3.480 5.488 -0.0240 -0.3947 0.1819 19067TIP3 H128100 3.842 3.458 5.412 0.1636 -0.5017 0.3456 19067TIP3 H228101 3.699 3.480 5.455 0.2297 2.3120 -0.7087 19068TIP3 OH228102 11.247 7.553 13.221 0.0615 -0.1475 -0.5981 19068TIP3 H128103 11.166 7.584 13.180 -0.2675 -0.2592 -0.0489 19068TIP3 H228104 11.259 7.465 13.187 -0.7444 -0.6156 0.2746 19069TIP3 OH228105 9.357 3.531 9.699 -0.0512 -0.1338 -0.1976 19069TIP3 H128106 9.278 3.561 9.653 -0.3006 0.0359 0.3190 19069TIP3 H228107 9.411 3.610 9.707 0.4073 -0.3616 -1.0061 19070TIP3 OH228108 0.199 9.752 5.143 0.9756 0.7253 0.6254 19070TIP3 H128109 0.245 9.712 5.070 -1.5806 -0.4714 -0.4296 19070TIP3 H228110 0.239 9.713 5.221 1.0341 -1.0995 -0.2784 19071TIP3 OH228111 0.202 8.818 9.675 0.6604 -0.6570 -0.2541 19071TIP3 H128112 0.244 8.881 9.616 -0.3090 1.2547 1.0183 19071TIP3 H228113 0.270 8.753 9.692 2.4749 1.2362 0.1201 19072TIP3 OH228114 2.608 2.252 3.373 -0.2012 -0.2975 0.0974 19072TIP3 H128115 2.692 2.278 3.336 -0.8230 1.1927 -0.3231 19072TIP3 H228116 2.545 2.265 3.302 -0.9829 -0.1134 0.8113 19073TIP3 OH228117 1.348 11.824 0.969 -0.2510 -0.0782 0.0560 19073TIP3 H128118 1.254 11.833 0.982 -0.2432 -2.6689 2.8624 19073TIP3 H228119 1.356 11.780 0.884 -1.7935 -1.9548 0.8066 19074TIP3 OH228120 2.964 0.366 4.167 -0.3940 0.2009 -0.0494 19074TIP3 H128121 2.885 0.380 4.220 -0.3860 -0.7916 0.2506 19074TIP3 H228122 2.931 0.333 4.084 -0.3631 1.0862 -0.4218 19075TIP3 OH228123 4.047 10.012 4.683 0.1915 0.4465 -0.5850 19075TIP3 H128124 3.992 9.974 4.615 1.7244 -0.3319 -1.4477 19075TIP3 H228125 4.030 10.106 4.678 -0.8161 0.2484 -1.0237 19076TIP3 OH228126 1.476 10.047 13.326 0.2415 -0.4734 0.0458 19076TIP3 H128127 1.564 10.018 13.352 0.1356 -0.3723 0.5273 19076TIP3 H228128 1.429 10.058 13.409 -0.3296 -0.8490 -0.2179 19077TIP3 OH228129 10.224 8.988 10.798 0.5661 0.0956 -0.3584 19077TIP3 H128130 10.212 9.083 10.806 0.6807 -0.0494 3.2373 19077TIP3 H228131 10.219 8.971 10.704 -0.1874 3.5469 -1.0858 19078TIP3 OH228132 3.880 8.139 11.570 0.3771 0.0620 -0.4697 19078TIP3 H128133 3.799 8.188 11.564 0.8178 0.8563 -0.1061 19078TIP3 H228134 3.853 8.049 11.591 -0.4615 0.0305 -1.6118 19079TIP3 OH228135 10.634 4.867 5.617 0.4297 1.0017 0.0445 19079TIP3 H128136 10.676 4.861 5.703 1.3556 -0.6317 -0.4789 19079TIP3 H228137 10.606 4.958 5.611 -0.6837 0.9093 2.5286 19080TIP3 OH228138 1.391 6.469 0.499 -0.0984 0.0387 -0.0829 19080TIP3 H128139 1.485 6.480 0.488 -0.1642 0.1391 -0.5552 19080TIP3 H228140 1.354 6.487 0.413 -0.5593 0.1060 0.1236 19081TIP3 OH228141 4.352 10.053 9.417 -0.1100 0.3883 -0.3671 19081TIP3 H128142 4.442 10.042 9.447 -0.4060 -1.7653 -0.1099 19081TIP3 H228143 4.361 10.090 9.329 1.0032 0.4597 -0.2449 19082TIP3 OH228144 6.729 11.970 15.277 -0.0531 -0.1637 0.2639 19082TIP3 H128145 6.734 11.991 15.370 -1.0358 -1.1944 0.5771 19082TIP3 H228146 6.776 12.041 15.233 -0.0960 0.6517 1.4975 19083TIP3 OH228147 2.256 9.977 4.495 0.3488 0.3429 0.1725 19083TIP3 H128148 2.320 9.956 4.426 0.4388 1.6277 -0.1646 19083TIP3 H228149 2.308 10.019 4.564 0.4060 -1.7333 1.4566 19084TIP3 OH228150 8.837 11.302 5.697 0.8315 -0.6400 -0.1568 19084TIP3 H128151 8.847 11.216 5.658 0.6961 -0.0492 -1.5255 19084TIP3 H228152 8.926 11.335 5.707 0.8370 -0.5557 -0.4958 19085TIP3 OH228153 0.706 9.383 14.336 0.0899 -0.7599 -0.4465 19085TIP3 H128154 0.674 9.342 14.256 1.8145 -0.2275 -1.4576 19085TIP3 H228155 0.641 9.451 14.356 -1.4879 -2.2667 -0.1256 19086TIP3 OH228156 2.830 9.994 0.381 -0.1384 0.1253 0.7204 19086TIP3 H128157 2.883 9.924 0.420 0.8827 0.7497 0.4853 19086TIP3 H228158 2.841 10.068 0.440 -1.6468 -0.0375 1.2558 19087TIP3 OH228159 7.529 5.961 4.530 -0.3973 -0.1258 -0.4794 19087TIP3 H128160 7.441 5.948 4.497 -0.6677 -1.6000 0.6955 19087TIP3 H228161 7.517 6.005 4.614 0.1651 1.8769 -1.3895 19088TIP3 OH228162 7.353 1.144 4.507 0.6120 0.1211 0.4254 19088TIP3 H128163 7.422 1.199 4.471 0.1209 -0.1780 -1.0455 19088TIP3 H228164 7.359 1.062 4.458 0.5496 -0.7032 1.7416 19089TIP3 OH228165 7.541 4.983 0.885 -0.1953 0.0443 -0.4058 19089TIP3 H128166 7.564 4.992 0.978 0.3652 0.7401 -0.5987 19089TIP3 H228167 7.457 4.937 0.885 -1.2309 1.8227 0.5363 19090TIP3 OH228168 6.110 11.315 2.107 0.4175 -0.1648 -0.1408 19090TIP3 H128169 6.097 11.225 2.077 1.4955 -0.0415 -1.0587 19090TIP3 H228170 6.145 11.361 2.031 0.4321 0.8908 0.4850 19091TIP3 OH228171 11.383 9.008 12.406 0.3989 -0.1403 0.0678 19091TIP3 H128172 11.360 8.922 12.441 -1.0190 0.7214 1.4032 19091TIP3 H228173 11.302 9.040 12.365 -0.0274 1.6919 2.1113 19092TIP3 OH228174 4.406 5.338 14.069 -0.3698 0.2885 1.0755 19092TIP3 H128175 4.326 5.382 14.041 0.9479 2.1367 -0.0514 19092TIP3 H228176 4.449 5.313 13.987 0.0996 -0.9366 1.6650 19093TIP3 OH228177 8.109 0.864 1.237 -0.2166 -0.1101 0.2553 19093TIP3 H128178 8.189 0.912 1.260 0.8698 -1.7682 0.1344 19093TIP3 H228179 8.091 0.890 1.147 0.9058 -0.6211 -0.1322 19094TIP3 OH228180 10.960 3.972 14.771 -0.0703 0.3826 -0.0342 19094TIP3 H128181 10.870 3.948 14.748 -0.1298 0.9047 -0.3554 19094TIP3 H228182 10.982 3.914 14.844 -0.3116 -0.4565 -0.6054 19095TIP3 OH228183 8.212 8.688 12.104 -0.1560 -0.1887 -0.1857 19095TIP3 H128184 8.198 8.699 12.010 -0.7535 1.8065 0.0957 19095TIP3 H228185 8.128 8.708 12.144 0.0530 -1.1566 0.7903 19096TIP3 OH228186 9.703 10.547 12.512 -0.4300 -0.3975 0.3701 19096TIP3 H128187 9.615 10.531 12.478 -1.6260 1.0106 2.5671 19096TIP3 H228188 9.760 10.493 12.458 -2.8185 -2.6262 -0.1148 19097TIP3 OH228189 7.424 1.551 4.456 0.1159 -0.0777 -0.4617 19097TIP3 H128190 7.359 1.481 4.463 0.0351 0.1748 3.0563 19097TIP3 H228191 7.387 1.612 4.392 -2.9046 -0.2208 1.0043 19098TIP3 OH228192 10.874 10.409 13.935 -0.0066 -0.5299 1.1671 19098TIP3 H128193 10.813 10.387 13.865 -3.4407 0.9027 3.4330 19098TIP3 H228194 10.848 10.353 14.008 0.8895 0.6780 2.4598 19099TIP3 OH228195 10.933 11.646 2.347 0.1543 0.6536 0.5078 19099TIP3 H128196 10.935 11.733 2.386 0.6708 0.8487 0.0552 19099TIP3 H228197 10.973 11.658 2.261 -1.6378 0.3954 -0.4084 19100TIP3 OH228198 8.939 1.063 9.064 0.5010 -0.6699 0.0312 19100TIP3 H128199 8.978 1.056 8.977 0.6671 -0.9369 0.1244 19100TIP3 H228200 9.002 1.019 9.122 2.3269 2.8013 0.9255 19101TIP3 OH228201 11.447 9.275 9.857 0.3057 -0.6838 -0.2353 19101TIP3 H128202 11.424 9.183 9.846 1.5768 -1.2891 1.6179 19101TIP3 H228203 11.397 9.321 9.790 -0.8622 -2.6440 -0.7780 19102TIP3 OH228204 2.057 4.604 1.258 -0.2466 0.4047 0.8767 19102TIP3 H128205 1.987 4.596 1.193 1.5887 0.3159 -1.2068 19102TIP3 H228206 2.081 4.513 1.278 -0.2994 0.4385 1.0912 19103TIP3 OH228207 11.805 0.674 5.928 -0.2201 -0.1027 0.1204 19103TIP3 H128208 11.870 0.701 5.864 1.3529 -2.1675 0.7211 19103TIP3 H228209 11.738 0.742 5.925 1.2496 1.3683 -1.5651 19104TIP3 OH228210 2.335 9.449 1.728 -0.5204 0.3358 -0.0350 19104TIP3 H128211 2.412 9.456 1.671 1.0469 5.2563 2.0942 19104TIP3 H228212 2.267 9.499 1.683 -0.5026 1.0007 0.6581 19105TIP3 OH228213 7.533 0.060 4.899 0.4802 -0.0247 -0.0214 19105TIP3 H128214 7.491 0.034 4.982 0.3611 -0.6222 -0.2662 19105TIP3 H228215 7.575 12.104 4.868 1.6431 0.5192 0.1166 19106TIP3 OH228216 11.224 3.448 9.990 -0.0572 -0.7224 -0.2111 19106TIP3 H128217 11.230 3.484 10.079 0.3285 -0.6700 -0.2569 19106TIP3 H228218 11.165 3.507 9.944 0.6362 -0.1013 -0.3095 19107TIP3 OH228219 9.982 11.595 14.805 0.2556 -0.1062 0.0686 19107TIP3 H128220 10.000 11.661 14.737 -2.2590 0.2642 -0.3071 19107TIP3 H228221 10.069 11.571 14.837 1.3660 1.9720 -1.1250 19108TIP3 OH228222 4.065 7.470 4.089 -0.4606 0.4546 0.3135 19108TIP3 H128223 3.991 7.426 4.047 -1.1630 2.4631 -0.6604 19108TIP3 H228224 4.127 7.399 4.108 -1.4048 -0.9102 -1.4146 19109TIP3 OH228225 1.382 2.388 11.938 -0.0142 0.2956 1.0128 19109TIP3 H128226 1.416 2.313 11.986 -0.9141 -0.8807 -0.1221 19109TIP3 H228227 1.294 2.400 11.971 0.2681 1.1336 1.4827 19110TIP3 OH228228 9.205 8.428 9.990 -0.0338 0.2511 0.2813 19110TIP3 H128229 9.269 8.383 9.934 -0.3596 0.1443 -0.0064 19110TIP3 H228230 9.186 8.510 9.944 0.1640 0.4485 0.5456 19111TIP3 OH228231 2.811 11.471 13.316 -0.3125 -0.3563 -0.0709 19111TIP3 H128232 2.734 11.514 13.354 0.5568 -0.2245 1.6315 19111TIP3 H228233 2.810 11.497 13.224 -0.8372 1.8305 0.5016 19112TIP3 OH228234 4.839 10.123 2.738 -0.0395 0.1828 0.4443 19112TIP3 H128235 4.902 10.184 2.700 -3.0030 2.1075 -1.9018 19112TIP3 H228236 4.833 10.148 2.829 -0.0258 2.4174 -0.1219 19113TIP3 OH228237 8.824 7.851 1.518 0.3432 0.1434 0.0532 19113TIP3 H128238 8.823 7.943 1.546 0.7595 0.2591 -0.3006 19113TIP3 H228239 8.833 7.801 1.599 0.5390 0.4333 0.2116 19114TIP3 OH228240 4.456 2.083 14.009 -0.1926 -0.5633 -0.7021 19114TIP3 H128241 4.492 2.164 14.045 -0.9373 -0.3667 -0.3831 19114TIP3 H228242 4.527 2.047 13.955 0.0597 0.4303 -1.0594 19115TIP3 OH228243 5.418 8.939 12.588 -0.1733 -0.0501 -0.2289 19115TIP3 H128244 5.361 8.896 12.652 0.6854 1.0437 1.3253 19115TIP3 H228245 5.367 8.938 12.506 -2.2292 0.5043 0.9856 19116TIP3 OH228246 11.035 4.257 2.332 0.1589 -0.3096 -0.6834 19116TIP3 H128247 10.980 4.238 2.256 0.8806 0.2660 -1.3726 19116TIP3 H228248 11.120 4.281 2.294 0.1727 1.2572 0.2514 19117TIP3 OH228249 8.975 4.873 9.818 -0.1875 -0.1046 0.5580 19117TIP3 H128250 8.943 4.852 9.906 1.0605 -0.2189 1.0168 19117TIP3 H228251 9.031 4.798 9.796 -0.2195 0.0903 -0.1958 19118TIP3 OH228252 5.413 6.671 11.702 0.2643 0.3325 0.8934 19118TIP3 H128253 5.423 6.651 11.609 0.8511 0.3157 0.9561 19118TIP3 H228254 5.442 6.592 11.747 -0.8631 0.0134 1.0837 19119TIP3 OH228255 8.923 10.721 12.965 0.1346 0.2865 -0.2877 19119TIP3 H128256 8.913 10.739 12.872 -0.6217 0.0895 -0.2512 19119TIP3 H228257 8.990 10.653 12.969 -0.5771 -0.4702 -0.7811 19120TIP3 OH228258 4.204 5.742 12.570 0.1570 -0.2085 0.3267 19120TIP3 H128259 4.167 5.658 12.598 -0.4501 -0.5647 -1.3859 19120TIP3 H228260 4.285 5.751 12.620 0.1884 -1.7814 0.6093 19121TIP3 OH228261 0.834 6.534 2.449 -0.2347 0.3177 0.0943 19121TIP3 H128262 0.821 6.567 2.538 -0.6514 0.4792 -0.0240 19121TIP3 H228263 0.791 6.449 2.449 0.3173 0.0317 0.2253 19122TIP3 OH228264 4.189 8.498 0.469 0.3790 -0.4671 0.2547 19122TIP3 H128265 4.128 8.424 0.473 -1.4607 0.8482 -1.2000 19122TIP3 H228266 4.225 8.494 0.380 -2.2498 2.0844 -1.1131 19123TIP3 OH228267 5.663 5.914 13.917 0.2092 -0.5822 0.1011 19123TIP3 H128268 5.644 5.997 13.872 -3.4482 -1.2743 0.0436 19123TIP3 H228269 5.695 5.856 13.848 2.2834 0.5247 0.0422 19124TIP3 OH228270 8.345 11.620 9.320 -0.4710 -0.0042 -0.3325 19124TIP3 H128271 8.393 11.626 9.238 1.8991 0.9147 1.0529 19124TIP3 H228272 8.285 11.695 9.319 0.7266 0.9664 -0.5080 19125TIP3 OH228273 9.749 11.485 12.978 0.1476 0.0791 -0.5546 19125TIP3 H128274 9.718 11.415 13.035 2.0162 0.7419 1.4331 19125TIP3 H228275 9.798 11.441 12.909 -1.5324 -0.7018 -1.2951 19126TIP3 OH228276 10.733 6.637 14.807 0.1764 -0.2677 0.0284 19126TIP3 H128277 10.802 6.700 14.790 0.8264 -1.0270 -0.2174 19126TIP3 H228278 10.675 6.681 14.869 -0.2016 1.1157 -1.2726 19127TIP3 OH228279 6.367 7.537 10.989 0.4514 -0.4446 -0.2415 19127TIP3 H128280 6.448 7.577 10.962 0.5548 -0.7626 -0.4093 19127TIP3 H228281 6.374 7.445 10.961 -0.3348 -0.2713 -1.0622 19128TIP3 OH228282 7.011 1.556 3.712 0.1890 0.5236 -0.7172 19128TIP3 H128283 7.029 1.512 3.629 0.4342 -1.6538 0.3937 19128TIP3 H228284 6.982 1.485 3.770 0.3529 1.9080 1.1490 19129TIP3 OH228285 5.490 8.651 12.521 0.5539 0.4124 -0.2409 19129TIP3 H128286 5.577 8.687 12.534 0.3617 0.5021 0.9056 19129TIP3 H228287 5.487 8.574 12.578 0.4553 -0.6007 -1.5544 19130TIP3 OH228288 7.241 1.790 5.202 0.5044 0.6736 0.0901 19130TIP3 H128289 7.282 1.708 5.174 -0.0164 0.2582 0.5329 19130TIP3 H228290 7.226 1.778 5.296 0.7770 1.4272 0.2329 19131TIP3 OH228291 6.783 11.034 2.913 -0.3514 -0.2889 0.4625 19131TIP3 H128292 6.708 11.013 2.969 0.7077 -2.2893 1.2310 19131TIP3 H228293 6.800 10.954 2.864 1.6093 -0.0802 0.7194 19132TIP3 OH228294 3.037 7.196 2.173 0.0118 0.7278 0.1473 19132TIP3 H128295 3.076 7.137 2.108 -1.9076 0.5726 -0.9293 19132TIP3 H228296 3.096 7.189 2.249 1.5703 -0.1318 -1.0613 19133TIP3 OH228297 6.626 10.071 5.042 -0.4833 0.0460 0.0833 19133TIP3 H128298 6.718 10.064 5.067 -0.0961 1.2129 -0.8745 19133TIP3 H228299 6.587 9.988 5.069 1.3045 -1.3344 -1.3159 19134TIP3 OH228300 3.082 5.625 14.681 -0.1625 -0.1339 -0.0392 19134TIP3 H128301 3.122 5.550 14.725 0.2723 -0.5994 -1.1851 19134TIP3 H228302 3.109 5.616 14.589 1.6178 2.5034 0.0958 19135TIP3 OH228303 5.074 3.983 10.522 -0.0877 -0.2131 -0.0252 19135TIP3 H128304 5.033 3.936 10.450 -3.6491 -0.7288 2.1008 19135TIP3 H228305 5.120 3.916 10.573 0.6343 -0.1815 -0.6122 19136TIP3 OH228306 3.095 0.733 1.987 0.8063 0.0015 0.4672 19136TIP3 H128307 3.180 0.773 1.968 1.6921 -0.8873 2.3170 19136TIP3 H228308 3.047 0.801 2.035 0.0915 0.8129 -1.3106 19137TIP3 OH228309 10.226 7.338 14.331 0.0486 0.6994 -0.2744 19137TIP3 H128310 10.271 7.277 14.390 0.5468 0.8327 -0.5066 19137TIP3 H228311 10.136 7.308 14.329 -0.3093 1.4800 1.6272 19138TIP3 OH228312 5.799 3.784 0.005 -0.2947 -0.1022 0.3253 19138TIP3 H128313 5.868 3.832 0.050 1.1455 0.1757 -2.0400 19138TIP3 H228314 5.733 3.850 15.445 0.1846 0.2395 -0.1215 19139TIP3 OH228315 3.853 3.024 15.442 -0.4021 -0.1039 0.2392 19139TIP3 H128316 3.889 3.032 0.069 0.3470 -0.2419 -0.0454 19139TIP3 H228317 3.929 3.027 15.385 -0.9868 1.6257 -0.5177 19140TIP3 OH228318 7.766 3.108 10.837 0.3164 -0.3205 -0.0410 19140TIP3 H128319 7.681 3.068 10.820 0.3837 0.1336 -1.6404 19140TIP3 H228320 7.745 3.197 10.867 0.1980 0.0746 -1.2190 19141TIP3 OH228321 2.554 3.117 14.635 0.0045 0.5562 0.2512 19141TIP3 H128322 2.604 3.196 14.616 0.4106 0.2413 -0.0025 19141TIP3 H228323 2.463 3.141 14.618 0.2026 0.7495 -0.5390 19142TIP3 OH228324 0.133 8.583 1.945 -0.9757 -0.4262 0.0743 19142TIP3 H128325 0.120 8.578 2.040 -0.6071 0.1399 0.1593 19142TIP3 H228326 0.184 8.663 1.932 0.5722 -1.4435 -0.4341 19143TIP3 OH228327 11.816 2.337 12.586 -0.4931 -0.2355 -0.4936 19143TIP3 H128328 11.721 2.336 12.598 -0.3785 0.7530 0.6088 19143TIP3 H228329 11.836 2.425 12.556 0.1508 -0.2622 -0.1585 19144TIP3 OH228330 11.644 9.870 4.363 -0.0627 -0.7322 0.1378 19144TIP3 H128331 11.636 9.963 4.343 3.0581 0.0143 1.7433 19144TIP3 H228332 11.663 9.829 4.278 -2.9287 -0.2559 -0.8406 19145TIP3 OH228333 0.678 8.090 11.679 0.0949 0.0795 0.2827 19145TIP3 H128334 0.590 8.077 11.716 0.1667 -0.5405 0.2433 19145TIP3 H228335 0.707 8.002 11.656 -0.1396 0.4797 -1.6982 19146TIP3 OH228336 8.624 7.050 9.377 0.1508 0.0831 0.4454 19146TIP3 H128337 8.689 7.075 9.443 -0.5871 0.7871 0.9268 19146TIP3 H228338 8.601 7.133 9.333 -1.9607 0.2554 1.7214 19147TIP3 OH228339 4.797 1.645 14.791 -0.2185 0.3254 -0.1683 19147TIP3 H128340 4.827 1.731 14.822 -1.8073 0.3537 1.4214 19147TIP3 H228341 4.877 1.601 14.763 0.7474 1.9590 -0.1271 19148TIP3 OH228342 11.385 6.138 0.127 0.1375 0.2279 0.4729 19148TIP3 H128343 11.440 6.122 0.204 0.8295 -1.1896 -0.2746 19148TIP3 H228344 11.421 6.218 0.088 1.3205 -0.3610 0.3208 19149TIP3 OH228345 5.580 5.534 3.757 0.5001 -0.3102 -0.4275 19149TIP3 H128346 5.517 5.471 3.792 -0.6741 0.1902 -1.5603 19149TIP3 H228347 5.645 5.480 3.712 -0.3667 -0.7351 -1.1909 19150TIP3 OH228348 1.814 8.129 14.025 0.3656 0.4400 0.4880 19150TIP3 H128349 1.757 8.090 13.959 0.8103 -0.8817 0.8539 19150TIP3 H228350 1.754 8.180 14.081 -0.2801 0.0149 0.1978 19151TIP3 OH228351 0.430 7.877 5.571 0.1530 -0.5846 -0.1515 19151TIP3 H128352 0.506 7.848 5.521 -0.0932 -1.5052 -0.0075 19151TIP3 H228353 0.466 7.918 5.649 0.5073 -0.7326 -0.2352 19152TIP3 OH228354 3.183 7.503 12.602 -0.0673 -0.1185 0.6730 19152TIP3 H128355 3.116 7.451 12.647 -0.1803 -0.1403 0.4812 19152TIP3 H228356 3.247 7.440 12.571 -2.6475 -0.9013 -4.0178 19153TIP3 OH228357 2.782 11.559 0.533 0.2572 0.0709 -0.5714 19153TIP3 H128358 2.712 11.558 0.468 -0.0818 2.1321 -0.3027 19153TIP3 H228359 2.746 11.514 0.609 -1.6881 2.9781 0.3774 19154TIP3 OH228360 7.558 4.629 2.114 0.9216 0.2867 -0.1277 19154TIP3 H128361 7.549 4.567 2.041 1.6101 1.1045 -0.9273 19154TIP3 H228362 7.469 4.640 2.147 0.8815 -1.7790 0.5981 19155TIP3 OH228363 10.296 7.391 15.202 0.8964 -0.1135 0.1407 19155TIP3 H128364 10.350 7.312 15.203 1.4157 0.2410 1.0744 19155TIP3 H228365 10.271 7.405 15.293 0.2223 0.4095 -0.1149 19156TIP3 OH228366 10.488 1.113 4.540 0.9137 -0.7847 -0.4989 19156TIP3 H128367 10.424 1.162 4.488 -0.4763 -4.4220 -2.5874 19156TIP3 H228368 10.543 1.069 4.475 1.9158 -2.1369 1.1839 19157TIP3 OH228369 1.044 5.326 1.318 -0.2237 -0.6863 -0.1630 19157TIP3 H128370 1.048 5.349 1.411 0.6158 -1.1210 -0.0850 19157TIP3 H228371 1.099 5.248 1.310 0.7716 0.0982 -1.2495 19158TIP3 OH228372 0.263 8.314 2.800 -0.1068 0.0108 0.0350 19158TIP3 H128373 0.288 8.260 2.725 0.4878 0.3403 -0.0076 19158TIP3 H228374 0.268 8.404 2.767 -1.5464 0.0919 -0.0325 19159TIP3 OH228375 9.374 11.795 5.177 -0.5544 -0.0685 -0.0008 19159TIP3 H128376 9.305 11.850 5.140 -1.2188 -2.2065 -2.2153 19159TIP3 H228377 9.328 11.720 5.213 0.4769 -0.2852 0.9295 19160TIP3 OH228378 9.089 0.534 11.265 -0.3993 -0.6610 -0.3588 19160TIP3 H128379 9.061 0.490 11.345 -0.9208 0.1213 -0.0978 19160TIP3 H228380 9.159 0.479 11.231 2.1296 0.6291 2.3571 19161TIP3 OH228381 6.535 3.320 3.921 0.4058 -0.1927 -0.2556 19161TIP3 H128382 6.571 3.257 3.858 -0.8118 -0.5155 -0.6658 19161TIP3 H228383 6.527 3.269 4.002 -2.0818 -1.1359 -0.9890 19162TIP3 OH228384 3.348 6.150 1.604 0.4645 0.1208 0.0989 19162TIP3 H128385 3.404 6.088 1.558 1.3049 1.0939 -0.2498 19162TIP3 H228386 3.260 6.135 1.569 0.4114 -1.6800 0.9217 19163TIP3 OH228387 6.870 8.854 10.314 0.0217 -0.0521 -0.0210 19163TIP3 H128388 6.929 8.926 10.336 -1.5466 1.0712 0.6597 19163TIP3 H228389 6.802 8.857 10.382 -1.0382 -1.0485 -1.0012 19164TIP3 OH228390 1.889 9.170 11.069 -0.2741 -0.0812 -0.2355 19164TIP3 H128391 1.910 9.210 10.984 -0.5440 -0.0850 -0.3045 19164TIP3 H228392 1.795 9.151 11.064 0.3600 -3.5856 -1.4111 19165TIP3 OH228393 2.124 5.570 11.224 -0.1945 0.4362 -0.4156 19165TIP3 H128394 2.099 5.628 11.296 1.4003 2.1020 -1.1351 19165TIP3 H228395 2.074 5.601 11.149 0.3398 0.6071 -0.7049 19166TIP3 OH228396 10.277 1.776 10.763 0.8191 -0.4226 -0.8726 19166TIP3 H128397 10.286 1.813 10.851 0.7018 -2.5217 0.0969 19166TIP3 H228398 10.325 1.836 10.706 2.4281 0.0555 0.8970 19167TIP3 OH228399 8.509 1.947 10.665 0.6122 0.4577 0.2925 19167TIP3 H128400 8.478 1.941 10.575 2.6894 -0.9922 -0.3998 19167TIP3 H228401 8.429 1.955 10.717 -0.6938 0.3577 -1.5975 19168TIP3 OH228402 5.258 4.469 2.547 0.0084 -0.1101 0.2274 19168TIP3 H128403 5.187 4.405 2.556 0.8753 -1.5050 -2.0467 19168TIP3 H228404 5.223 4.537 2.490 0.3394 -0.5973 -0.5718 19169TIP3 OH228405 3.638 6.789 14.485 0.0631 0.2447 -0.0721 19169TIP3 H128406 3.544 6.775 14.500 -0.3461 1.2033 -1.5407 19169TIP3 H228407 3.678 6.771 14.570 -1.4920 0.2276 0.7067 19170TIP3 OH228408 3.536 5.189 10.129 -1.0781 -0.2188 -0.0211 19170TIP3 H128409 3.529 5.246 10.206 -0.0145 -0.7213 0.4779 19170TIP3 H228410 3.505 5.104 10.159 -1.7186 -0.1552 -0.4790 19171TIP3 OH228411 8.850 1.412 11.962 -0.0838 -0.2533 0.2070 19171TIP3 H128412 8.944 1.422 11.971 -0.0149 0.0035 -0.6957 19171TIP3 H228413 8.813 1.473 12.026 0.3570 -0.6809 0.8799 19172TIP3 OH228414 9.542 3.191 0.785 -0.0513 0.0756 -0.6834 19172TIP3 H128415 9.583 3.242 0.855 0.2466 0.3266 -1.0375 19172TIP3 H228416 9.611 3.131 0.756 -1.1366 -2.4377 1.5185 19173TIP3 OH228417 1.958 3.310 10.163 0.6493 -0.0605 -0.1738 19173TIP3 H128418 1.926 3.357 10.087 -2.7672 -0.4884 0.8372 19173TIP3 H228419 1.913 3.225 10.160 1.3668 -0.5625 1.6749 19174TIP3 OH228420 6.064 2.565 4.652 -0.1315 -0.1758 0.3109 19174TIP3 H128421 6.026 2.651 4.637 -1.7949 -0.4339 2.5104 19174TIP3 H228422 5.993 2.503 4.636 0.8717 -1.1145 -0.6480 19175TIP3 OH228423 10.078 7.419 10.809 0.6104 -0.5731 -0.4165 19175TIP3 H128424 10.008 7.386 10.864 2.4131 -0.0139 2.4340 19175TIP3 H228425 10.135 7.344 10.794 0.9193 -0.3874 -0.1914 19176TIP3 OH228426 1.938 8.337 0.778 -0.4447 0.6041 0.2431 19176TIP3 H128427 1.932 8.277 0.852 1.5880 1.5877 1.2803 19176TIP3 H228428 1.998 8.295 0.717 -0.1242 0.9434 0.3230 19177TIP3 OH228429 11.058 11.762 10.933 -0.1086 -0.0727 -0.5564 19177TIP3 H128430 10.964 11.753 10.918 -0.0612 0.1860 -1.0381 19177TIP3 H228431 11.096 11.760 10.846 0.2290 0.9342 -0.4423 19178TIP3 OH228432 8.084 4.729 11.319 -0.1591 -0.0806 0.4679 19178TIP3 H128433 8.035 4.765 11.245 0.9695 1.9036 0.6098 19178TIP3 H228434 8.021 4.729 11.392 -0.2483 1.5908 0.4296 19179TIP3 OH228435 1.259 0.700 11.314 -0.0165 -0.2710 -0.0315 19179TIP3 H128436 1.180 0.719 11.264 0.6770 -2.4462 -2.1694 19179TIP3 H228437 1.327 0.754 11.273 0.5194 -1.9420 -1.4923 19180TIP3 OH228438 5.805 0.599 11.303 -0.1653 -0.8427 0.3469 19180TIP3 H128439 5.802 0.558 11.217 0.8525 0.4887 -0.3563 19180TIP3 H228440 5.715 0.628 11.320 -0.9803 -3.5084 0.9919 19181TIP3 OH228441 0.972 0.351 3.497 -0.1332 -0.0026 -0.5918 19181TIP3 H128442 1.060 0.334 3.463 0.3968 2.4826 -0.6250 19181TIP3 H228443 0.922 0.383 3.422 -1.2588 -1.7957 -0.6765 19182TIP3 OH228444 6.469 4.552 2.949 -0.4092 -0.3458 -0.0255 19182TIP3 H128445 6.494 4.461 2.963 0.1316 -0.2084 -0.0583 19182TIP3 H228446 6.496 4.596 3.030 1.3858 0.1896 -0.8683 19183TIP3 OH228447 2.201 10.877 14.807 0.7833 -0.0185 -0.1485 19183TIP3 H128448 2.279 10.932 14.816 0.1906 1.0410 -1.2093 19183TIP3 H228449 2.137 10.933 14.762 -1.0039 -0.4452 1.7150 19184TIP3 OH228450 9.217 2.817 12.113 -0.0541 0.1229 -0.1432 19184TIP3 H128451 9.214 2.752 12.183 0.5839 0.7186 0.4438 19184TIP3 H228452 9.160 2.781 12.045 -1.8940 0.2205 1.2731 19185TIP3 OH228453 2.553 3.675 13.653 -0.1070 0.4470 0.1207 19185TIP3 H128454 2.536 3.759 13.611 0.5035 0.8361 0.6283 19185TIP3 H228455 2.585 3.698 13.740 1.7112 -0.2351 -0.3212 19186TIP3 OH228456 7.407 3.295 1.796 -0.3122 0.0564 -0.6308 19186TIP3 H128457 7.326 3.309 1.846 1.5661 1.7602 2.1845 19186TIP3 H228458 7.435 3.207 1.821 -1.0481 -0.3878 -1.3144 19187TIP3 OH228459 0.994 3.243 11.595 0.6991 -0.0401 0.3820 19187TIP3 H128460 0.905 3.242 11.559 1.2420 3.1094 -1.4400 19187TIP3 H228461 1.033 3.160 11.568 -0.9411 -0.4618 -0.8153 19188TIP3 OH228462 7.192 2.400 11.096 0.3445 -0.2189 0.8344 19188TIP3 H128463 7.188 2.400 11.192 -1.0531 -1.0723 0.7989 19188TIP3 H228464 7.232 2.316 11.075 3.4168 1.1294 0.6802 19189TIP3 OH228465 0.554 11.583 10.430 -0.0056 -0.0559 -0.1792 19189TIP3 H128466 0.555 11.558 10.337 0.8001 -0.9271 0.0483 19189TIP3 H228467 0.631 11.639 10.440 -0.3195 0.3719 -0.1129 19190TIP3 OH228468 4.646 11.304 5.564 0.0628 0.3843 0.0149 19190TIP3 H128469 4.662 11.219 5.605 1.1278 0.8396 0.6069 19190TIP3 H228470 4.723 11.356 5.588 -0.6017 1.5313 -0.2853 19191TIP3 OH228471 4.506 6.600 4.829 0.0019 0.0072 0.0470 19191TIP3 H128472 4.600 6.601 4.811 -0.3858 -0.0360 -2.1965 19191TIP3 H228473 4.474 6.683 4.794 -1.0158 -0.6669 -0.6623 19192TIP3 OH228474 8.544 9.654 2.556 0.4241 0.0965 -0.5113 19192TIP3 H128475 8.637 9.648 2.534 0.5947 0.4656 0.0810 19192TIP3 H228476 8.535 9.740 2.597 -0.2659 0.2447 -0.9567 19193TIP3 OH228477 2.556 6.239 11.879 -0.3497 -0.4209 -0.0784 19193TIP3 H128478 2.561 6.160 11.824 0.0484 -0.1238 -0.4721 19193TIP3 H228479 2.521 6.306 11.820 0.9087 0.1210 -0.2147 19194TIP3 OH228480 6.095 0.440 12.192 0.1611 0.1526 0.4313 19194TIP3 H128481 6.099 0.403 12.280 0.4903 1.4010 0.9621 19194TIP3 H228482 6.081 0.364 12.135 -0.3157 -0.6484 1.5704 19195TIP3 OH228483 4.130 5.025 1.915 0.3744 -0.0836 0.8822 19195TIP3 H128484 4.104 5.010 2.006 1.1907 1.8304 1.4900 19195TIP3 H228485 4.223 5.050 1.921 0.5905 -0.4953 -0.5459 19196TIP3 OH228486 11.530 11.682 10.589 -0.1189 -0.4878 0.2501 19196TIP3 H128487 11.445 11.699 10.547 -1.6666 -0.4981 3.1332 19196TIP3 H228488 11.552 11.593 10.562 -1.0200 -0.4804 -0.5529 19197TIP3 OH228489 10.676 3.629 4.034 0.4655 -0.0585 -0.0490 19197TIP3 H128490 10.641 3.564 3.974 1.1228 0.2614 -0.7986 19197TIP3 H228491 10.598 3.674 4.068 0.1024 1.1766 -2.2849 19198TIP3 OH228492 11.437 6.428 1.554 -0.2624 0.1226 -0.0051 19198TIP3 H128493 11.479 6.344 1.533 0.4478 0.6472 -0.7656 19198TIP3 H228494 11.492 6.493 1.510 -0.6061 1.0151 0.8668 19199TIP3 OH228495 4.817 7.042 9.867 0.0268 -0.0612 0.3502 19199TIP3 H128496 4.734 7.000 9.888 -0.0384 -0.4463 -0.6537 19199TIP3 H228497 4.851 7.070 9.952 -0.7665 -0.5659 0.8487 19200TIP3 OH228498 5.819 10.094 0.098 -0.1832 0.1906 0.0395 19200TIP3 H128499 5.835 10.002 0.121 1.4346 0.1666 -1.0186 19200TIP3 H228500 5.808 10.138 0.182 -0.1433 -0.8237 0.5950 19201TIP3 OH228501 6.033 7.484 11.083 0.0133 -0.5378 0.0524 19201TIP3 H128502 5.991 7.526 11.158 0.9198 -1.7310 1.2707 19201TIP3 H228503 6.062 7.558 11.029 -0.6999 0.3562 0.8398 19202TIP3 OH228504 2.705 10.007 5.757 0.2546 -0.0580 -0.4826 19202TIP3 H128505 2.691 10.031 5.665 0.5288 -1.4416 -0.9139 19202TIP3 H228506 2.750 9.922 5.753 -0.5311 -0.5810 0.9316 19203TIP3 OH228507 11.366 2.469 0.698 0.1534 -0.0691 0.2530 19203TIP3 H128508 11.370 2.374 0.685 0.4476 0.0702 -0.7126 19203TIP3 H228509 11.402 2.506 0.618 2.3588 0.8384 1.5517 19204TIP3 OH228510 1.570 9.035 2.439 -0.2224 0.1154 0.4359 19204TIP3 H128511 1.478 9.033 2.414 -0.3553 -0.3335 0.9602 19204TIP3 H228512 1.602 8.947 2.422 0.1155 0.2705 0.2524 19205TIP3 OH228513 9.448 3.735 0.751 1.1584 -0.5396 -0.0046 19205TIP3 H128514 9.515 3.677 0.788 -0.1492 -0.6739 2.3183 19205TIP3 H228515 9.367 3.684 0.757 0.6156 0.0840 -1.6182 19206TIP3 OH228516 4.094 9.617 5.589 0.0600 0.0858 0.1251 19206TIP3 H128517 4.039 9.653 5.520 -1.1167 -0.2833 0.8457 19206TIP3 H228518 4.163 9.569 5.542 -0.7467 -0.2024 -0.7936 19207TIP3 OH228519 10.348 9.834 9.351 0.0906 0.4309 0.3552 19207TIP3 H128520 10.302 9.829 9.268 -1.9081 0.4208 1.4069 19207TIP3 H228521 10.361 9.743 9.377 -0.1461 0.4402 0.5053 19208TIP3 OH228522 2.831 3.597 4.160 0.2398 0.1397 0.0997 19208TIP3 H128523 2.780 3.669 4.199 0.1615 -0.4033 1.0258 19208TIP3 H228524 2.806 3.598 4.068 -0.1580 0.9706 0.1997 19209TIP3 OH228525 7.710 5.206 1.354 0.2359 0.2744 0.4345 19209TIP3 H128526 7.764 5.181 1.279 -1.0131 -0.4378 -0.2449 19209TIP3 H228527 7.620 5.189 1.326 -0.3070 0.8285 1.7805 19210TIP3 OH228528 7.878 6.194 1.200 -0.5216 -0.4554 0.0675 19210TIP3 H128529 7.901 6.114 1.247 0.6823 0.1705 0.5839 19210TIP3 H228530 7.786 6.182 1.177 -0.2643 -2.1487 -0.2117 19211TIP3 OH228531 8.247 6.184 1.716 0.2039 0.2867 -0.2711 19211TIP3 H128532 8.310 6.115 1.739 -1.4579 -1.1560 0.2131 19211TIP3 H228533 8.249 6.244 1.791 -1.0608 -1.3414 1.1493 19212TIP3 OH228534 2.188 6.198 11.870 0.3906 0.6723 -0.0291 19212TIP3 H128535 2.153 6.230 11.787 1.2949 0.3899 -0.5343 19212TIP3 H228536 2.237 6.119 11.847 1.3608 1.0520 0.6440 19213TIP3 OH228537 12.111 4.011 15.194 0.1147 -0.2168 0.2462 19213TIP3 H128538 0.017 4.101 15.206 1.2202 -0.5974 0.4625 19213TIP3 H228539 0.064 3.965 15.160 0.0749 -1.4390 1.6956 19214TIP3 OH228540 9.258 10.738 11.394 -0.2296 0.7642 0.0852 19214TIP3 H128541 9.348 10.736 11.426 -0.9318 0.0791 2.1693 19214TIP3 H228542 9.211 10.792 11.457 -1.0913 2.1694 -1.6600 19215TIP3 OH228543 10.125 11.777 14.008 -0.4233 -0.0884 1.0924 19215TIP3 H128544 10.167 11.743 13.929 -0.3302 1.0591 0.6331 19215TIP3 H228545 10.161 11.724 14.079 -0.5435 -1.1711 0.3666 19216TIP3 OH228546 2.498 6.402 11.665 0.4876 0.1766 0.4629 19216TIP3 H128547 2.430 6.396 11.598 0.2722 3.3962 0.2364 19216TIP3 H228548 2.573 6.440 11.620 1.0306 0.4842 1.5822 19217TIP3 OH228549 1.316 5.478 3.523 0.2823 0.6172 -0.2706 19217TIP3 H128550 1.373 5.547 3.557 0.6433 1.7820 -2.9391 19217TIP3 H228551 1.251 5.525 3.470 -0.3670 -0.9953 -0.9553 19218TIP3 OH228552 4.421 5.426 6.020 0.4451 -0.6015 0.0699 19218TIP3 H128553 4.437 5.402 5.929 1.6487 -0.7921 0.3151 19218TIP3 H228554 4.506 5.454 6.053 -0.7381 4.3217 -0.2328 19219TIP3 OH228555 0.579 0.424 12.295 -0.3356 0.3047 -0.4487 19219TIP3 H128556 0.578 0.422 12.199 -0.3994 0.8167 -0.4603 19219TIP3 H228557 0.496 0.465 12.319 -0.3919 0.0256 -0.1680 19220TIP3 OH228558 10.346 8.904 2.244 0.0687 -0.3066 0.2935 19220TIP3 H128559 10.393 8.975 2.201 0.3192 -0.7734 -0.2276 19220TIP3 H228560 10.261 8.902 2.200 0.0823 -0.3636 0.2698 19221TIP3 OH228561 2.297 9.089 3.291 0.5987 -0.1771 0.2155 19221TIP3 H128562 2.339 9.170 3.318 -0.7157 0.5181 0.2642 19221TIP3 H228563 2.254 9.056 3.371 -2.1048 1.1423 -0.5658 19222TIP3 OH228564 0.222 8.015 1.983 -0.2998 0.0996 0.4346 19222TIP3 H128565 0.133 7.985 1.963 -0.6840 -0.0399 2.2045 19222TIP3 H228566 0.219 8.110 1.967 -0.6863 0.0519 0.2055 19223TIP3 OH228567 4.834 9.586 13.000 -0.6617 -0.0347 -0.4376 19223TIP3 H128568 4.923 9.587 13.034 0.3340 -2.4278 -2.5808 19223TIP3 H228569 4.778 9.569 13.076 0.8651 -0.1724 0.6863 19224TIP3 OH228570 11.932 4.146 9.839 -0.2810 0.1992 -0.1662 19224TIP3 H128571 12.000 4.212 9.853 2.7401 -2.4458 -1.0774 19224TIP3 H228572 11.928 4.135 9.744 -1.3032 -0.3829 -0.0709 19225TIP3 OH228573 11.318 5.767 11.188 0.5157 -0.8332 0.1091 19225TIP3 H128574 11.328 5.765 11.283 -0.2435 0.4384 0.2498 19225TIP3 H228575 11.273 5.686 11.167 -0.8992 -0.3519 1.0788 19226TIP3 OH228576 5.939 8.039 13.781 0.3538 -0.3328 0.4944 19226TIP3 H128577 6.026 8.033 13.820 0.4974 -2.5128 -0.0452 19226TIP3 H228578 5.955 8.042 13.687 -0.1401 -0.9832 0.3835 19227TIP3 OH228579 11.159 10.836 14.463 -0.1953 0.0032 -0.4233 19227TIP3 H128580 11.208 10.760 14.431 1.5590 1.1787 -0.6947 19227TIP3 H228581 11.181 10.842 14.556 1.0505 1.1021 -0.7526 19228TIP3 OH228582 10.654 8.821 9.428 -0.3068 -0.3406 -0.3214 19228TIP3 H128583 10.686 8.759 9.494 0.6852 0.7804 0.2859 19228TIP3 H228584 10.586 8.870 9.472 -0.1993 -0.1278 -0.3932 19229TIP3 OH228585 11.743 9.271 5.563 -0.1312 0.5013 0.5764 19229TIP3 H128586 11.780 9.183 5.569 -1.0487 0.0029 -0.5715 19229TIP3 H228587 11.697 9.283 5.646 0.2877 0.0338 0.8826 19230TIP3 OH228588 0.835 6.282 5.267 -0.3350 -0.0748 0.5775 19230TIP3 H128589 0.747 6.244 5.264 -0.5700 0.5273 -1.4913 19230TIP3 H228590 0.865 6.281 5.176 1.0643 1.4177 0.9728 19231TIP3 OH228591 5.169 9.851 5.589 0.1355 -0.1200 -0.2809 19231TIP3 H128592 5.096 9.913 5.590 1.0314 1.0138 -1.3215 19231TIP3 H228593 5.240 9.896 5.635 0.2797 -1.0938 0.4791 19232TIP3 OH228594 0.879 5.774 2.062 -0.5394 -0.3553 0.1815 19232TIP3 H128595 0.902 5.735 2.146 -0.2283 -3.1759 -1.0758 19232TIP3 H228596 0.789 5.744 2.045 -0.4447 -0.2052 -0.6641 19233TIP3 OH228597 4.423 0.304 0.786 0.1973 0.2362 0.1903 19233TIP3 H128598 4.407 0.215 0.753 2.0420 0.1861 -0.6772 19233TIP3 H228599 4.518 0.308 0.798 0.2469 2.3560 -0.5842 19234TIP3 OH228600 2.910 1.139 5.627 0.6852 0.2481 -0.0280 19234TIP3 H128601 2.904 1.090 5.545 0.9520 -0.8179 0.5705 19234TIP3 H228602 2.999 1.122 5.658 0.5219 0.4749 0.5809 19235TIP3 OH228603 9.505 5.357 4.259 -0.1783 1.1397 0.3296 19235TIP3 H128604 9.485 5.418 4.330 -0.3701 0.8933 0.4901 19235TIP3 H228605 9.537 5.278 4.304 -0.5800 0.8751 0.1581 19236TIP3 OH228606 6.758 5.097 11.927 -0.3342 0.0271 -0.3736 19236TIP3 H128607 6.784 5.188 11.922 0.3324 -0.1229 0.2664 19236TIP3 H228608 6.721 5.078 11.841 -1.0471 1.0611 -0.3191 19237TIP3 OH228609 10.279 1.229 0.023 0.1754 0.4664 0.6269 19237TIP3 H128610 10.317 1.316 0.012 1.6983 -0.1511 0.7126 19237TIP3 H228611 10.186 1.240 0.003 0.5819 1.8427 -0.6557 19238TIP3 OH228612 1.662 7.981 0.197 -0.0441 0.0206 -1.0381 19238TIP3 H128613 1.678 7.917 0.128 1.6197 -1.0179 0.2330 19238TIP3 H228614 1.750 8.002 0.230 -0.8020 0.2314 0.9675 19239TIP3 OH228615 8.767 4.482 5.269 0.1068 0.4788 0.5132 19239TIP3 H128616 8.755 4.388 5.273 -0.0720 0.4534 -0.3939 19239TIP3 H228617 8.685 4.515 5.231 -0.0636 1.0578 1.3549 19240TIP3 OH228618 8.008 10.390 4.952 -0.0016 -0.3577 0.2111 19240TIP3 H128619 8.099 10.416 4.937 0.4766 -1.2404 1.4135 19240TIP3 H228620 8.012 10.330 5.027 -1.8080 1.2855 1.7270 19241TIP3 OH228621 1.674 6.250 0.280 -0.1110 -0.1415 0.4164 19241TIP3 H128622 1.751 6.216 0.326 -0.0046 -0.5923 -0.0757 19241TIP3 H228623 1.600 6.226 0.336 0.0006 -0.8564 0.2720 19242TIP3 OH228624 2.150 0.933 0.979 0.4922 0.1786 -0.5137 19242TIP3 H128625 2.202 0.952 1.057 0.8456 -0.7215 -0.5079 19242TIP3 H228626 2.129 0.840 0.987 -0.8233 0.4377 -0.7056 19243TIP3 OH228627 0.870 10.087 9.347 0.2025 0.1879 -0.1839 19243TIP3 H128628 0.964 10.081 9.363 0.6102 1.1165 -1.9497 19243TIP3 H228629 0.837 10.000 9.366 1.9007 -0.9713 -2.1226 19244TIP3 OH228630 1.528 8.731 3.138 0.3430 -0.0328 0.3627 19244TIP3 H128631 1.518 8.763 3.227 1.2479 -1.8479 1.1671 19244TIP3 H228632 1.473 8.789 3.085 -1.2435 0.2941 2.2591 19245TIP3 OH228633 7.990 5.941 0.995 -0.8938 0.1101 0.4273 19245TIP3 H128634 8.027 6.005 1.056 -2.1233 0.6420 0.6278 19245TIP3 H228635 7.899 5.931 1.021 -1.1063 -0.6438 -0.5146 19246TIP3 OH228636 9.632 1.953 0.940 0.4853 -0.0157 0.3490 19246TIP3 H128637 9.586 1.897 1.002 1.1354 0.2729 1.1001 19246TIP3 H228638 9.583 2.036 0.943 -0.6085 -0.5700 -0.9237 19247TIP3 OH228639 0.904 0.581 13.626 -0.1310 -0.1248 0.2011 19247TIP3 H128640 0.889 0.506 13.684 0.4581 0.6420 1.3711 19247TIP3 H228641 0.905 0.657 13.684 0.7638 0.6458 -0.7758 19248TIP3 OH228642 3.655 4.350 3.422 0.8543 -0.1810 0.0088 19248TIP3 H128643 3.599 4.346 3.344 0.2629 0.7031 0.3659 19248TIP3 H228644 3.724 4.411 3.399 0.0670 0.9404 0.5299 19249TIP3 OH228645 5.162 1.027 1.104 -0.5293 -0.6047 0.3046 19249TIP3 H128646 5.157 1.062 1.015 0.0416 1.1153 0.8956 19249TIP3 H228647 5.078 0.985 1.118 -0.8847 -0.3136 -0.8250 19250TIP3 OH228648 4.271 1.383 9.961 0.3797 -0.2377 0.7134 19250TIP3 H128649 4.258 1.297 10.002 -0.3374 -0.4448 0.0733 19250TIP3 H228650 4.185 1.424 9.963 0.2615 -0.3515 -0.7621 19251TIP3 OH228651 9.964 3.791 4.152 0.2038 -0.1055 -0.4591 19251TIP3 H128652 10.005 3.873 4.126 2.3884 -1.0081 -0.0533 19251TIP3 H228653 9.881 3.790 4.104 0.7133 1.7041 -1.4828 19252TIP3 OH228654 2.168 1.616 0.620 -0.1724 0.3484 -0.0334 19252TIP3 H128655 2.245 1.672 0.611 -1.3400 2.1550 0.7497 19252TIP3 H228656 2.191 1.555 0.690 0.5741 0.8288 0.1503 19253TIP3 OH228657 8.712 11.017 0.807 -0.6134 -0.1841 -0.5190 19253TIP3 H128658 8.628 10.982 0.776 0.0174 -1.1087 -1.2542 19253TIP3 H228659 8.748 10.946 0.861 -0.3203 0.2332 -0.1624 19254TIP3 OH228660 11.438 1.993 4.042 -0.4257 0.1683 0.3858 19254TIP3 H128661 11.455 1.993 4.136 2.8563 0.6552 -0.0985 19254TIP3 H228662 11.420 2.084 4.021 0.8998 0.4312 0.2923 19255TIP3 OH228663 1.792 2.034 11.223 -0.0867 -0.5409 0.5073 19255TIP3 H128664 1.873 1.984 11.232 0.9693 0.1983 -3.2533 19255TIP3 H228665 1.730 1.973 11.182 0.7052 0.5830 -2.5972 19256TIP3 OH228666 4.835 5.559 5.327 -0.2292 -0.1514 0.0318 19256TIP3 H128667 4.903 5.550 5.260 -0.3045 1.2470 -0.2604 19256TIP3 H228668 4.876 5.611 5.396 -0.8147 0.1814 0.1304 19257TIP3 OH228669 4.944 12.073 11.862 0.4845 -0.0465 0.5275 19257TIP3 H128670 4.987 0.013 11.805 2.9959 -0.0253 2.2757 19257TIP3 H228671 4.941 11.992 11.810 3.9323 -0.4056 0.6479 19258TIP3 OH228672 2.190 9.205 11.855 -0.7255 -0.3160 -0.0910 19258TIP3 H128673 2.098 9.224 11.840 -0.2561 0.3599 -2.6480 19258TIP3 H228674 2.236 9.282 11.822 0.7846 -1.0285 0.2621 19259TIP3 OH228675 10.379 7.559 11.238 -0.5778 -0.0157 -0.3849 19259TIP3 H128676 10.386 7.542 11.332 0.3841 -0.4648 -0.5270 19259TIP3 H228677 10.448 7.624 11.221 -2.3297 1.9647 -0.3660 19260TIP3 OH228678 10.283 10.131 12.873 -0.1660 0.2586 -0.0680 19260TIP3 H128679 10.305 10.152 12.963 1.6976 -0.5743 -0.2846 19260TIP3 H228680 10.288 10.214 12.827 -2.4268 0.9455 0.7566 19261TIP3 OH228681 2.679 11.461 2.625 -0.3112 -0.5324 0.0167 19261TIP3 H128682 2.634 11.388 2.668 0.1958 -0.3486 0.8907 19261TIP3 H228683 2.766 11.427 2.605 -0.9049 -0.9880 -1.9516 19262TIP3 OH228684 6.213 3.413 4.902 0.0992 0.4421 -0.0687 19262TIP3 H128685 6.200 3.503 4.931 0.0031 -0.1433 1.9176 19262TIP3 H228686 6.247 3.420 4.813 1.2552 2.4589 0.4795 19263TIP3 OH228687 10.837 3.432 12.300 0.3075 -0.1534 -0.4102 19263TIP3 H128688 10.762 3.439 12.241 0.9859 2.3076 -1.1138 19263TIP3 H228689 10.912 3.461 12.247 1.3273 -0.0677 1.0178 19264TIP3 OH228690 3.755 2.849 13.532 -0.6031 -0.1882 -0.4174 19264TIP3 H128691 3.705 2.776 13.497 -1.9197 0.0943 0.7914 19264TIP3 H228692 3.758 2.833 13.627 1.3470 -0.0267 -0.4032 19265TIP3 OH228693 6.308 1.117 9.768 0.2531 -0.2701 0.4681 19265TIP3 H128694 6.310 1.060 9.845 2.0632 -0.6363 0.2159 19265TIP3 H228695 6.215 1.134 9.752 -0.2849 -2.1506 1.2956 19266TIP3 OH228696 1.935 10.266 11.458 -0.7111 0.0683 0.4341 19266TIP3 H128697 1.884 10.271 11.539 -0.4405 0.1589 0.6032 19266TIP3 H228698 1.870 10.273 11.388 -0.7567 2.4017 0.6345 19267TIP3 OH228699 1.518 9.921 0.489 -0.1092 0.9750 -0.8214 19267TIP3 H128700 1.564 9.971 0.556 -0.7259 0.0419 0.3434 19267TIP3 H228701 1.578 9.919 0.414 2.3605 -1.1963 1.0000 19268TIP3 OH228702 5.617 4.258 12.138 -0.2212 -0.2158 0.6141 19268TIP3 H128703 5.557 4.190 12.108 0.3608 -0.3165 -0.3833 19268TIP3 H228704 5.585 4.282 12.225 -2.6059 0.8286 -0.4606 19269TIP3 OH228705 6.424 9.603 14.490 0.1451 0.0545 0.5884 19269TIP3 H128706 6.380 9.612 14.406 0.3287 2.4088 0.6995 19269TIP3 H228707 6.355 9.614 14.556 0.5814 2.1251 0.7459 19270TIP3 OH228708 6.990 3.003 1.469 -0.4054 -1.0757 -0.2761 19270TIP3 H128709 7.055 2.941 1.503 -1.1147 -1.4362 0.4573 19270TIP3 H228710 7.034 3.046 1.396 1.4296 0.2093 1.4749 19271TIP3 OH228711 6.827 8.671 12.680 0.4417 0.1230 -0.1914 19271TIP3 H128712 6.781 8.732 12.738 0.3467 -0.2098 0.0835 19271TIP3 H228713 6.892 8.726 12.635 -0.3128 0.6221 -0.6907 19272TIP3 OH228714 1.856 5.253 14.815 0.2041 -0.7209 -0.2201 19272TIP3 H128715 1.784 5.297 14.861 2.6261 4.0456 -0.3381 19272TIP3 H228716 1.915 5.226 14.886 0.5181 -0.1468 -0.2572 19273TIP3 OH228717 0.640 2.288 1.751 0.5715 -0.5627 0.3147 19273TIP3 H128718 0.551 2.253 1.747 -0.0222 1.0109 -1.3098 19273TIP3 H228719 0.640 2.344 1.828 0.6260 -1.7137 1.1757 19274TIP3 OH228720 3.067 2.076 2.626 0.1614 -0.7650 0.7389 19274TIP3 H128721 3.088 2.169 2.626 1.4837 -1.0378 1.3388 19274TIP3 H228722 3.025 2.060 2.710 -0.9352 -0.5530 0.2517 19275TIP3 OH228723 11.837 5.618 12.632 -0.4430 -0.2282 0.7981 19275TIP3 H128724 11.930 5.620 12.657 -0.6542 0.9784 1.5720 19275TIP3 H228725 11.791 5.594 12.712 -0.7942 -1.0540 0.3553 19276TIP3 OH228726 3.591 11.227 0.812 0.0530 -0.0244 -0.2037 19276TIP3 H128727 3.643 11.271 0.879 0.2141 -1.3660 0.5960 19276TIP3 H228728 3.645 11.229 0.733 0.9903 -0.6966 0.4069 19277TIP3 OH228729 10.707 1.621 2.079 0.0604 0.3155 -0.1121 19277TIP3 H128730 10.708 1.599 2.172 0.3602 -1.9522 -0.5854 19277TIP3 H228731 10.764 1.555 2.038 0.2522 1.4879 -1.8690 19278TIP3 OH228732 7.871 12.095 0.232 0.2556 -0.2414 -0.9345 19278TIP3 H128733 7.937 12.034 0.198 -1.3151 -0.6457 -3.5319 19278TIP3 H228734 7.874 0.045 0.171 -0.8048 0.3397 -0.3052 19279TIP3 OH228735 5.916 2.278 3.090 0.6405 0.0245 0.2216 19279TIP3 H128736 5.844 2.341 3.091 0.6415 0.0476 -0.5912 19279TIP3 H228737 5.963 2.296 3.009 0.8395 -0.8157 0.1403 19280TIP3 OH228738 3.400 9.279 4.701 -0.8527 0.3700 -0.5237 19280TIP3 H128739 3.377 9.298 4.610 2.0873 -0.9496 -1.6865 19280TIP3 H228740 3.418 9.365 4.739 -0.2162 0.8528 -1.8181 19281TIP3 OH228741 2.317 9.368 12.040 -0.1039 -0.1078 0.1544 19281TIP3 H128742 2.335 9.275 12.024 -1.0166 -0.2852 0.1120 19281TIP3 H228743 2.222 9.376 12.029 -0.1716 0.6286 1.1927 19282TIP3 OH228744 8.631 12.117 1.187 -0.0572 -0.1493 0.4419 19282TIP3 H128745 8.623 0.051 1.263 1.0991 0.2319 0.2953 19282TIP3 H228746 8.563 12.051 1.199 -0.6551 0.5906 1.1970 19283TIP3 OH228747 10.986 7.121 10.084 0.2919 0.1196 0.7436 19283TIP3 H128748 10.974 7.031 10.051 -2.2308 1.0020 -1.1615 19283TIP3 H228749 11.025 7.168 10.010 1.4350 0.6508 1.6653 19284TIP3 OH228750 9.670 8.172 2.372 -0.0863 -0.2901 0.2447 19284TIP3 H128751 9.733 8.152 2.442 -1.1143 -2.9065 0.5454 19284TIP3 H228752 9.584 8.162 2.414 -0.7135 -0.6453 -1.0789 19285TIP3 OH228753 1.009 7.919 11.799 0.3335 0.1331 0.3667 19285TIP3 H128754 0.953 7.867 11.741 1.5446 -1.1512 0.2921 19285TIP3 H228755 0.983 8.009 11.782 -0.8887 -0.3580 -0.5295 19286TIP3 OH228756 5.740 12.047 4.199 0.1693 -0.1964 -0.3355 19286TIP3 H128757 5.819 12.086 4.161 1.1364 -0.4613 1.3057 19286TIP3 H228758 5.730 11.964 4.153 2.2011 -1.2281 0.9021 19287TIP3 OH228759 8.903 5.142 13.941 0.3100 -0.0538 -0.3343 19287TIP3 H128760 8.864 5.137 13.854 2.2403 -1.0666 -1.1940 19287TIP3 H228761 8.841 5.195 13.992 -2.6036 -2.2366 -1.3285 19288TIP3 OH228762 10.759 4.926 2.498 0.1698 0.0298 0.0971 19288TIP3 H128763 10.666 4.905 2.489 0.1531 0.1407 0.0094 19288TIP3 H228764 10.793 4.922 2.408 0.0119 1.1284 -0.0254 19289TIP3 OH228765 10.669 2.570 10.720 0.1524 0.0846 -0.3394 19289TIP3 H128766 10.743 2.548 10.664 0.5079 -0.3869 0.3081 19289TIP3 H228767 10.615 2.629 10.666 0.4711 -0.3701 -1.1782 19290TIP3 OH228768 10.372 11.234 11.291 -0.1335 0.4887 -0.6521 19290TIP3 H128769 10.349 11.143 11.307 0.1983 0.7505 1.6588 19290TIP3 H228770 10.298 11.284 11.326 0.0890 1.1368 -1.0839 19291TIP3 OH228771 0.471 2.692 1.241 0.0057 0.0273 -0.1089 19291TIP3 H128772 0.482 2.787 1.242 0.9025 -0.0732 0.0133 19291TIP3 H228773 0.545 2.659 1.190 -0.9611 -0.5314 -1.2075 19292TIP3 OH228774 6.406 4.079 11.574 0.1021 0.2544 0.0770 19292TIP3 H128775 6.341 4.016 11.543 -1.4628 2.6202 -1.6874 19292TIP3 H228776 6.378 4.101 11.663 -0.0981 -0.5165 0.2107 19293TIP3 OH228777 5.333 9.043 5.682 0.3419 0.1440 0.1919 19293TIP3 H128778 5.307 8.961 5.726 -1.3695 0.2177 -0.6315 19293TIP3 H228779 5.339 9.020 5.590 -2.4063 1.3979 -0.3869 19294TIP3 OH228780 1.160 10.910 14.835 -0.3618 0.3663 -0.1764 19294TIP3 H128781 1.132 11.001 14.843 2.3579 1.2295 0.4065 19294TIP3 H228782 1.150 10.891 14.742 0.3873 1.7795 -0.5811 19295TIP3 OH228783 6.887 2.335 2.926 -0.0502 -0.0824 0.7726 19295TIP3 H128784 6.875 2.241 2.940 0.1535 -0.1937 0.2034 19295TIP3 H228785 6.958 2.359 2.986 1.8951 -0.8653 -1.1054 19296TIP3 OH228786 10.656 4.505 13.238 -0.1277 0.1282 -0.1938 19296TIP3 H128787 10.595 4.435 13.260 -0.3456 -0.0098 -1.1839 19296TIP3 H228788 10.682 4.487 13.147 0.8584 0.5695 -0.0181 19297TIP3 OH228789 2.772 0.670 6.360 0.2317 -0.3538 -0.3230 19297TIP3 H128790 2.867 0.671 6.377 0.2998 -0.4589 -0.6953 19297TIP3 H228791 2.751 0.761 6.339 0.6981 -0.7146 -2.6481 19298TIP3 OH228792 8.385 7.333 2.181 -0.1945 -1.3749 0.2665 19298TIP3 H128793 8.389 7.275 2.105 1.5591 -0.4029 -0.4389 19298TIP3 H228794 8.458 7.305 2.236 1.7094 1.0519 -0.8326 19299TIP3 OH228795 10.145 8.275 0.767 -0.3106 -0.3305 0.1461 19299TIP3 H128796 10.111 8.197 0.723 -2.1639 1.2891 -1.4814 19299TIP3 H228797 10.074 8.303 0.824 -0.1628 0.8704 -0.2429 19300TIP3 OH228798 0.126 10.463 12.501 0.0485 -0.0320 0.0119 19300TIP3 H128799 0.161 10.553 12.504 0.7598 -0.2280 -1.4357 19300TIP3 H228800 0.036 10.472 12.531 0.8535 0.7262 2.4918 19301TIP3 OH228801 11.045 11.426 2.458 0.6055 -0.3151 -0.9765 19301TIP3 H128802 10.997 11.506 2.436 -0.5895 -0.3185 1.2677 19301TIP3 H228803 11.026 11.366 2.386 0.1280 0.8505 -1.8572 19302TIP3 OH228804 2.910 11.620 1.567 -0.1386 -0.0699 -0.5810 19302TIP3 H128805 2.832 11.675 1.571 -1.5589 -2.0344 1.3901 19302TIP3 H228806 2.931 11.601 1.659 3.3486 1.2045 -0.9832 19303TIP3 OH228807 10.489 12.041 2.009 -1.0010 -0.0124 -0.1046 19303TIP3 H128808 10.396 12.040 1.988 -0.9522 1.1462 -0.4334 19303TIP3 H228809 10.522 12.122 1.971 0.5671 -1.3201 -1.7198 19304TIP3 OH228810 4.674 11.514 13.570 -0.1651 -0.6244 -0.3523 19304TIP3 H128811 4.685 11.590 13.512 0.8595 -1.9565 -1.9990 19304TIP3 H228812 4.746 11.522 13.633 -1.8601 1.3689 1.5073 19305TIP3 OH228813 10.395 5.413 2.615 -0.0241 -0.0758 0.2266 19305TIP3 H128814 10.358 5.325 2.606 -2.2914 0.7356 0.8337 19305TIP3 H228815 10.486 5.404 2.588 -0.6376 -2.2463 -1.4331 19306TIP3 OH228816 9.076 0.878 13.858 -0.1597 -0.2612 0.0183 19306TIP3 H128817 9.109 0.960 13.895 -0.1500 -0.3269 0.1560 19306TIP3 H228818 9.122 0.810 13.907 1.2698 -0.3471 -1.3599 19307TIP3 OH228819 10.967 2.075 1.124 1.1031 0.6291 -0.0190 19307TIP3 H128820 10.933 2.149 1.074 -1.0616 -1.0405 -1.2097 19307TIP3 H228821 11.037 2.039 1.070 0.6862 0.5274 -0.4983 19308TIP3 OH228822 6.457 5.832 12.918 -0.4932 0.0139 0.4759 19308TIP3 H128823 6.550 5.856 12.915 -1.0636 2.3292 -0.9420 19308TIP3 H228824 6.457 5.736 12.918 1.8835 -0.0544 -0.6722 19309TIP3 OH228825 11.894 7.434 10.899 1.0015 0.6091 0.3448 19309TIP3 H128826 11.802 7.411 10.919 1.4064 1.1384 3.3424 19309TIP3 H228827 11.944 7.362 10.937 1.9206 1.9007 1.6469 19310TIP3 OH228828 9.748 9.823 1.151 -0.1282 -0.3798 0.4860 19310TIP3 H128829 9.733 9.763 1.078 1.9078 -0.7159 0.2789 19310TIP3 H228830 9.826 9.873 1.125 -1.2642 1.7973 1.0235 19311TIP3 OH228831 0.761 9.467 5.991 0.0121 0.1655 -0.3287 19311TIP3 H128832 0.836 9.412 5.969 -1.2696 -1.2229 -1.4270 19311TIP3 H228833 0.774 9.490 6.083 1.0330 -1.2446 -0.0895 19312TIP3 OH228834 5.244 4.802 4.483 0.6323 -0.2799 0.5863 19312TIP3 H128835 5.245 4.818 4.577 -1.6497 -2.3630 1.0832 19312TIP3 H228836 5.282 4.881 4.444 -0.4824 1.6503 3.1379 19313TIP3 OH228837 4.485 1.889 11.614 -0.0381 -0.0355 -0.1881 19313TIP3 H128838 4.391 1.870 11.618 -0.0659 0.2882 0.8722 19313TIP3 H228839 4.526 1.804 11.601 -0.4457 -0.2265 -0.2580 19314TIP3 OH228840 2.388 1.308 13.421 0.3053 0.1001 0.3505 19314TIP3 H128841 2.314 1.284 13.366 0.5814 0.9019 -0.3874 19314TIP3 H228842 2.349 1.329 13.506 -0.2269 -0.1908 0.1847 19315TIP3 OH228843 1.351 8.563 14.219 0.2095 -0.1195 0.1788 19315TIP3 H128844 1.284 8.526 14.277 1.6002 -0.2313 1.7716 19315TIP3 H228845 1.304 8.631 14.170 -1.8072 -2.2306 -1.0589 19316TIP3 OH228846 7.378 10.158 4.036 -0.0957 0.2399 -0.4415 19316TIP3 H128847 7.374 10.063 4.045 0.1434 0.2705 0.0288 19316TIP3 H228848 7.315 10.191 4.101 -0.5550 0.3914 -0.9542 19317TIP3 OH228849 7.339 8.478 14.415 -0.0204 0.0128 0.1970 19317TIP3 H128850 7.335 8.560 14.365 -1.2174 0.2281 0.6026 19317TIP3 H228851 7.371 8.505 14.501 0.5182 -0.1028 0.0329 19318TIP3 OH228852 7.703 10.391 1.401 -0.3210 -0.5511 -0.4645 19318TIP3 H128853 7.773 10.374 1.338 0.6985 -1.7435 0.9213 19318TIP3 H228854 7.693 10.486 1.400 0.9419 -0.3996 -1.0918 19319TIP3 OH228855 4.721 6.731 0.516 0.1216 -0.0385 -0.2818 19319TIP3 H128856 4.729 6.811 0.567 1.3066 1.0321 -2.0277 19319TIP3 H228857 4.646 6.747 0.458 0.0011 -0.4277 -0.2345 19320TIP3 OH228858 6.033 8.379 5.602 0.3119 -0.3312 -0.2238 19320TIP3 H128859 5.945 8.350 5.625 0.3607 -0.6113 -0.3785 19320TIP3 H228860 6.019 8.452 5.542 0.1868 0.0498 0.2680 19321TIP3 OH228861 2.827 9.294 3.126 -0.2437 -0.6899 0.3164 19321TIP3 H128862 2.813 9.211 3.172 -0.2403 -0.1796 1.2393 19321TIP3 H228863 2.754 9.349 3.153 0.2633 -0.0678 0.4468 19322TIP3 OH228864 11.452 1.876 11.770 0.0167 0.6329 0.0003 19322TIP3 H128865 11.546 1.896 11.764 0.1678 0.3336 1.0943 19322TIP3 H228866 11.449 1.790 11.811 -0.7209 0.0812 -1.1610 19323TIP3 OH228867 12.008 5.528 6.254 -0.0333 -0.7452 0.2443 19323TIP3 H128868 11.979 5.466 6.321 -1.7190 0.6616 0.8991 19323TIP3 H228869 12.045 5.602 6.303 -1.0942 0.2115 -0.3369 19324TIP3 OH228870 6.518 11.478 12.730 -0.0760 0.2066 -0.0934 19324TIP3 H128871 6.480 11.399 12.691 0.8784 -0.5707 0.5102 19324TIP3 H228872 6.443 11.530 12.759 -0.6867 -1.0022 0.5225 19325TIP3 OH228873 8.475 2.886 1.853 -0.2402 0.1548 -0.2999 19325TIP3 H128874 8.452 2.941 1.928 -0.2771 1.1201 -1.0048 19325TIP3 H228875 8.544 2.934 1.808 0.0141 -0.5786 -0.7141 19326TIP3 OH228876 0.679 2.046 5.539 -0.0441 0.1146 0.1987 19326TIP3 H128877 0.750 2.002 5.586 0.1328 -1.2357 -1.2746 19326TIP3 H228878 0.722 2.093 5.468 -0.5696 -0.2869 -0.3923 19327TIP3 OH228879 6.235 2.741 4.299 -0.2668 0.1209 0.5796 19327TIP3 H128880 6.229 2.664 4.356 -1.5244 -0.7815 -0.7197 19327TIP3 H228881 6.329 2.761 4.297 0.3252 -2.3290 -0.2431 19328TIP3 OH228882 1.802 3.028 5.821 -0.2651 0.4965 -0.1361 19328TIP3 H128883 1.875 2.967 5.833 -1.3129 -0.6216 0.6831 19328TIP3 H228884 1.844 3.115 5.826 0.6798 0.0271 3.4787 19329TIP3 OH228885 10.307 5.241 11.318 -0.4349 0.3750 0.5040 19329TIP3 H128886 10.223 5.196 11.316 0.1580 -0.7669 0.4779 19329TIP3 H228887 10.345 5.226 11.231 -0.8036 2.1027 0.0096 19330TIP3 OH228888 0.630 2.646 5.274 0.5472 0.2585 -0.9649 19330TIP3 H128889 0.549 2.685 5.306 -0.1535 -0.5979 -1.6585 19330TIP3 H228890 0.602 2.581 5.210 1.7841 -0.0668 -1.2003 19331TIP3 OH228891 10.273 6.648 3.258 -0.0276 -0.4651 -0.1203 19331TIP3 H128892 10.226 6.724 3.222 0.2638 -0.4530 -0.4804 19331TIP3 H228893 10.206 6.579 3.263 -0.3301 -0.1427 0.3516 19332TIP3 OH228894 4.592 2.135 11.223 -0.2103 -0.4164 -0.5422 19332TIP3 H128895 4.615 2.110 11.313 -0.7334 -2.7225 -0.9813 19332TIP3 H228896 4.666 2.105 11.170 -1.8615 -3.4380 -1.3741 19333TIP3 OH228897 5.519 5.706 4.661 -0.4757 0.1448 0.0014 19333TIP3 H128898 5.577 5.687 4.587 -0.3764 0.7525 -0.0858 19333TIP3 H228899 5.538 5.638 4.725 -1.4520 -1.1361 -1.0304 19334TIP3 OH228900 9.065 1.279 14.649 -0.6528 -0.4246 -0.6777 19334TIP3 H128901 9.057 1.366 14.609 -0.6270 -0.0003 0.1986 19334TIP3 H228902 8.975 1.252 14.666 -0.6368 -0.2647 -0.3306 19335TIP3 OH228903 11.753 0.071 13.060 0.7195 -0.0295 0.1070 19335TIP3 H128904 11.833 0.123 13.048 -0.8654 2.7641 0.6576 19335TIP3 H228905 11.695 0.102 12.990 -0.9569 0.3767 1.6238 19336TIP3 OH228906 5.104 1.688 11.000 -0.7609 -0.5380 -0.2182 19336TIP3 H128907 5.111 1.601 10.961 -0.0409 -1.6683 2.2428 19336TIP3 H228908 5.052 1.675 11.079 1.2209 0.8215 1.3838 19337TIP3 OH228909 8.519 6.005 3.438 -0.0867 -0.4377 -0.1146 19337TIP3 H128910 8.432 5.972 3.461 -0.3153 -2.3009 -3.1499 19337TIP3 H228911 8.505 6.097 3.415 -1.0204 -0.4079 0.5142 19338TIP3 OH228912 2.051 5.415 0.354 0.6580 0.5493 0.2816 19338TIP3 H128913 2.078 5.481 0.418 -0.6981 1.4811 -0.0616 19338TIP3 H228914 1.956 5.409 0.364 0.8008 -1.8799 0.7760 19339TIP3 OH228915 4.216 2.120 13.273 -0.1792 -0.5025 -0.1961 19339TIP3 H128916 4.150 2.070 13.321 0.0916 -0.4772 0.2126 19339TIP3 H228917 4.170 2.198 13.243 -0.1750 -0.1411 0.6978 19340TIP3 OH228918 11.178 9.782 0.070 -0.6457 -0.4612 -0.7782 19340TIP3 H128919 11.238 9.811 0.139 0.5610 -2.8079 -0.7436 19340TIP3 H228920 11.162 9.689 0.089 -4.6526 0.0931 -0.5960 19341TIP3 OH228921 0.539 5.857 0.732 0.2444 0.0345 -0.1160 19341TIP3 H128922 0.486 5.778 0.743 -2.8107 1.8899 -0.4608 19341TIP3 H228923 0.625 5.833 0.767 -0.4263 -3.4881 -0.4863 19342TIP3 OH228924 1.079 5.489 14.419 -0.8591 0.2926 0.0546 19342TIP3 H128925 1.117 5.576 14.414 -1.9772 0.8506 0.8543 19342TIP3 H228926 1.105 5.456 14.505 -1.2206 0.2276 0.1413 19343TIP3 OH228927 5.747 3.491 11.756 -0.0682 -0.4950 -0.3621 19343TIP3 H128928 5.723 3.404 11.790 -1.7730 0.0041 -0.1955 19343TIP3 H228929 5.732 3.550 11.830 0.6076 0.0064 -0.6225 19344TIP3 OH228930 0.743 11.903 0.099 0.5480 -0.3134 -0.4931 19344TIP3 H128931 0.831 11.921 0.068 0.1060 2.9201 -0.2237 19344TIP3 H228932 0.693 11.983 0.079 -0.7770 0.5631 4.6430 19345TIP3 OH228933 10.362 0.447 13.087 0.0054 0.1024 -0.1952 19345TIP3 H128934 10.390 0.479 13.001 -0.1032 -1.0552 -0.6800 19345TIP3 H228935 10.280 0.400 13.069 -0.0091 -0.1548 0.5355 19346TIP3 OH228936 4.095 1.593 1.500 -0.4091 0.0688 -0.0909 19346TIP3 H128937 4.116 1.522 1.440 1.5048 0.6651 -0.1910 19346TIP3 H228938 4.179 1.635 1.518 -0.7570 -0.4835 3.5272 19347TIP3 OH228939 5.476 10.531 1.992 -0.3903 -0.2283 -0.2334 19347TIP3 H128940 5.567 10.537 1.963 0.2036 0.3773 1.6402 19347TIP3 H228941 5.429 10.592 1.934 0.7266 0.8759 -0.0303 19348TIP3 OH228942 5.153 2.558 2.603 -0.0207 -0.6035 -0.5633 19348TIP3 H128943 5.058 2.557 2.621 0.0057 1.5294 -0.0331 19348TIP3 H228944 5.192 2.519 2.682 -0.3933 0.0526 -0.0416 19349TIP3 OH228945 9.421 0.094 14.833 0.1886 0.6873 0.2770 19349TIP3 H128946 9.393 0.113 14.743 -0.6288 0.1178 0.3977 19349TIP3 H228947 9.433 12.123 14.835 -0.3195 0.6293 0.9040 19350TIP3 OH228948 6.128 8.653 11.159 -0.4288 -0.2847 -0.6070 19350TIP3 H128949 6.161 8.741 11.177 -2.0897 0.7256 -2.0973 19350TIP3 H228950 6.165 8.630 11.074 -0.7206 -0.6405 -0.6429 19351TIP3 OH228951 0.783 10.787 3.475 -0.0194 -0.1159 0.2969 19351TIP3 H128952 0.818 10.844 3.407 -1.0176 0.7588 0.4947 19351TIP3 H228953 0.688 10.795 3.466 -0.1669 -0.1289 1.6806 19352TIP3 OH228954 8.897 11.403 3.505 1.1543 -0.0996 0.0249 19352TIP3 H128955 8.960 11.393 3.576 1.9898 -0.7867 -0.7864 19352TIP3 H228956 8.864 11.492 3.514 0.4857 -0.5018 1.8782 19353TIP3 OH228957 10.772 9.477 15.440 0.0480 -0.3394 -0.0229 19353TIP3 H128958 10.843 9.522 15.395 -0.2536 1.0351 0.8077 19353TIP3 H228959 10.773 9.388 15.405 1.2690 0.0524 -1.0362 19354TIP3 OH228960 6.778 11.071 14.408 -0.1927 -0.4344 -0.0320 19354TIP3 H128961 6.699 11.059 14.460 -0.9063 0.6832 -0.8229 19354TIP3 H228962 6.757 11.034 14.322 -0.0993 0.4560 -0.4478 19355TIP3 OH228963 6.395 1.549 5.461 0.0473 -0.9150 0.5516 19355TIP3 H128964 6.382 1.631 5.509 0.8699 0.1532 -0.9551 19355TIP3 H228965 6.482 1.519 5.487 2.0505 1.4803 -2.6039 19356TIP3 OH228966 10.905 2.223 13.984 -0.0740 -0.2135 0.7166 19356TIP3 H128967 11.000 2.223 13.976 0.2078 1.3064 3.1092 19356TIP3 H228968 10.881 2.315 13.995 -1.7610 -0.6239 0.8046 19357TIP3 OH228969 2.465 5.259 0.923 -0.7589 0.0470 -0.0170 19357TIP3 H128970 2.394 5.298 0.872 -0.9932 0.4101 0.5816 19357TIP3 H228971 2.424 5.187 0.971 -0.7086 0.2148 0.2786 19358TIP3 OH228972 11.753 2.633 9.976 -0.1268 0.1710 0.0634 19358TIP3 H128973 11.757 2.713 10.029 -1.5931 1.3454 -1.4974 19358TIP3 H228974 11.842 2.596 9.981 0.0689 0.8167 2.3744 19359TIP3 OH228975 9.053 8.777 11.912 0.4475 -0.3212 -0.4440 19359TIP3 H128976 9.104 8.800 11.835 -1.6322 -0.4321 -1.9181 19359TIP3 H228977 9.009 8.696 11.889 -1.7227 0.6419 0.0551 19360TIP3 OH228978 1.924 3.500 11.648 -0.0893 0.4023 0.3579 19360TIP3 H128979 2.006 3.548 11.636 0.5035 -0.4350 0.9438 19360TIP3 H228980 1.951 3.409 11.662 -1.0856 0.2225 1.2051 19361TIP3 OH228981 10.887 4.939 4.112 -0.4539 0.2041 0.2989 19361TIP3 H128982 10.903 4.871 4.047 0.5346 0.8347 -0.1342 19361TIP3 H228983 10.858 4.891 4.190 1.7525 -0.8686 0.5235 19362TIP3 OH228984 8.210 9.089 2.763 -0.1233 -0.1161 0.0456 19362TIP3 H128985 8.214 9.016 2.826 -3.1168 -0.0574 0.4486 19362TIP3 H228986 8.201 9.167 2.818 0.5157 0.2932 -0.4251 19363TIP3 OH228987 0.636 4.147 6.481 -0.0103 0.0062 0.4086 19363TIP3 H128988 0.674 4.218 6.532 -0.2971 1.2723 -1.0697 19363TIP3 H228989 0.555 4.124 6.526 -0.4999 1.4204 0.2786 19364TIP3 OH228990 4.832 11.094 2.965 0.0631 0.1449 -0.3549 19364TIP3 H128991 4.865 11.184 2.967 -0.3516 0.2853 0.4229 19364TIP3 H228992 4.807 11.081 2.874 2.1800 0.0435 -0.9914 19365TIP3 OH228993 6.664 7.197 10.890 -0.4712 -0.0680 -0.2106 19365TIP3 H128994 6.641 7.189 10.982 0.1532 0.2515 -0.0216 19365TIP3 H228995 6.658 7.291 10.872 -0.0360 -0.0605 -0.3387 19366TIP3 OH228996 9.314 6.177 0.893 0.3390 0.5026 -0.6343 19366TIP3 H128997 9.301 6.272 0.903 -0.4142 0.4809 -1.2537 19366TIP3 H228998 9.328 6.165 0.799 -2.5223 -0.2682 -1.0803 19367TIP3 OH228999 9.426 2.316 2.286 -0.3422 -0.1660 0.0831 19367TIP3 H129000 9.450 2.233 2.326 1.0356 -0.3098 -0.9695 19367TIP3 H229001 9.449 2.306 2.194 -2.3013 0.5896 -0.5399 19368TIP3 OH229002 9.112 12.118 1.246 -0.2645 0.3807 -0.4984 19368TIP3 H129003 9.142 0.011 1.156 0.5874 -0.9574 -0.4921 19368TIP3 H229004 9.183 0.025 1.301 -1.1226 1.9323 -0.2205 19369TIP3 OH229005 4.644 7.208 13.796 0.0720 -0.0926 0.0901 19369TIP3 H129006 4.641 7.150 13.872 -0.3634 -2.1678 -1.4254 19369TIP3 H229007 4.553 7.217 13.769 0.4214 -1.4416 -1.6404 19370TIP3 OH229008 4.798 8.201 14.789 0.3704 -0.1598 0.2705 19370TIP3 H129009 4.808 8.181 14.882 -0.8827 -0.8606 0.2732 19370TIP3 H229010 4.768 8.292 14.787 -0.9160 -0.5526 0.6398 19371TIP3 OH229011 5.833 9.583 2.234 -0.4968 0.5218 -0.9558 19371TIP3 H129012 5.844 9.613 2.144 -0.7711 0.9951 -0.8353 19371TIP3 H229013 5.792 9.497 2.226 1.3714 -0.3881 -1.3456 19372TIP3 OH229014 7.755 9.834 11.916 -0.0409 -0.3584 -0.1135 19372TIP3 H129015 7.766 9.848 11.823 1.6716 -3.0424 -0.4184 19372TIP3 H229016 7.664 9.804 11.925 -1.5125 3.5053 -0.2673 19373TIP3 OH229017 2.757 9.503 1.232 -0.1290 0.2968 -0.0562 19373TIP3 H129018 2.786 9.450 1.306 0.4343 -0.0770 -0.5356 19373TIP3 H229019 2.667 9.475 1.216 0.0973 -0.3708 -0.1761 19374TIP3 OH229020 6.452 9.493 0.534 0.6959 0.0329 0.1466 19374TIP3 H129021 6.437 9.582 0.502 0.6568 0.3606 1.0468 19374TIP3 H229022 6.368 9.448 0.524 0.3465 0.5033 0.9478 19375TIP3 OH229023 9.833 8.412 2.512 0.7318 0.3263 0.2221 19375TIP3 H129024 9.760 8.395 2.572 0.8925 -0.5658 0.1874 19375TIP3 H229025 9.899 8.347 2.537 1.6518 1.3420 0.4686 19376TIP3 OH229026 5.590 8.893 12.029 -0.4450 0.1432 -0.0955 19376TIP3 H129027 5.674 8.853 12.006 -0.2405 -0.5577 1.6615 19376TIP3 H229028 5.610 8.986 12.037 0.2677 -0.0450 0.5596 19377TIP3 OH229029 12.045 7.925 1.154 -0.5733 -0.5175 0.3770 19377TIP3 H129030 12.078 7.869 1.224 1.8052 0.5807 0.2562 19377TIP3 H229031 12.085 7.889 1.074 2.1993 1.9599 0.4420 19378TIP3 OH229032 10.055 7.948 12.431 0.0794 0.4477 0.2254 19378TIP3 H129033 10.040 8.037 12.399 0.5913 0.1483 -0.9139 19378TIP3 H229034 10.113 7.959 12.506 -1.1728 1.1759 1.1254 19379TIP3 OH229035 10.975 11.621 13.577 0.4011 -0.1046 -0.0610 19379TIP3 H129036 11.056 11.583 13.543 0.2054 -0.9187 0.3617 19379TIP3 H229037 10.915 11.546 13.585 -0.7779 0.6277 -1.4382 19380TIP3 OH229038 4.830 9.582 11.601 -0.2347 -0.1233 -0.2313 19380TIP3 H129039 4.741 9.609 11.626 0.1298 0.1233 0.8632 19380TIP3 H229040 4.822 9.490 11.578 -0.6614 -0.2803 0.5126 19381TIP3 OH229041 11.719 3.877 5.568 -0.4221 -0.1981 0.4141 19381TIP3 H129042 11.768 3.951 5.604 -1.4454 0.6395 0.1459 19381TIP3 H229043 11.758 3.800 5.608 0.0662 0.5557 1.4203 19382TIP3 OH229044 7.937 11.968 2.357 0.0816 -0.2624 0.2790 19382TIP3 H129045 8.013 11.935 2.404 0.1070 -2.2192 -1.0060 19382TIP3 H229046 7.965 12.050 2.319 1.0130 -0.1621 1.1490 19383TIP3 OH229047 12.108 0.494 3.797 0.2337 0.2497 -0.0890 19383TIP3 H129048 0.037 0.537 3.729 -0.2557 0.2694 -0.4596 19383TIP3 H229049 12.071 0.566 3.848 0.0375 0.2522 -0.2337 19384TIP3 OH229050 9.041 11.186 13.493 -0.2577 -0.2029 0.4025 19384TIP3 H129051 9.033 11.234 13.575 2.9096 0.7194 0.3032 19384TIP3 H229052 8.988 11.236 13.430 -0.6595 0.5484 1.3178 19385TIP3 OH229053 6.019 5.040 3.136 -0.2069 0.2905 0.2249 19385TIP3 H129054 6.098 5.020 3.185 -1.3822 -3.8545 0.8281 19385TIP3 H229055 6.025 4.985 3.058 -1.9604 0.7504 -0.2740 19386TIP3 OH229056 2.861 10.270 6.411 0.3340 0.2137 -0.8822 19386TIP3 H129057 2.941 10.217 6.406 -0.3713 -0.8564 -1.1174 19386TIP3 H229058 2.800 10.229 6.350 -0.6188 0.6358 -0.2538 19387TIP3 OH229059 8.902 5.571 11.882 -0.3711 0.4051 0.1209 19387TIP3 H129060 8.922 5.537 11.969 1.9527 1.7073 0.1742 19387TIP3 H229061 8.870 5.659 11.897 2.0817 1.4647 -0.3362 19388TIP3 OH229062 4.319 8.522 12.647 -0.0628 -0.0499 0.2999 19388TIP3 H129063 4.335 8.455 12.582 1.5390 -0.9149 1.5234 19388TIP3 H229064 4.376 8.595 12.621 0.8244 -0.5196 0.8811 19389TIP3 OH229065 0.733 2.451 14.961 0.3257 -0.0540 0.3730 19389TIP3 H129066 0.675 2.513 14.917 1.8501 0.7918 -0.5373 19389TIP3 H229067 0.734 2.479 15.052 0.1585 0.5853 0.1791 19390TIP3 OH229068 11.904 4.929 13.347 0.4105 -0.1394 -0.5599 19390TIP3 H129069 11.924 4.845 13.388 -0.2024 -0.2699 -0.5213 19390TIP3 H229070 11.967 4.990 13.385 1.3940 -0.7358 -1.1853 19391TIP3 OH229071 9.755 5.542 3.777 0.2386 0.1433 0.1358 19391TIP3 H129072 9.698 5.494 3.716 1.0596 -0.6076 -0.0632 19391TIP3 H229073 9.774 5.624 3.733 1.2557 -0.6069 -0.8962 19392TIP3 OH229074 12.087 10.268 8.945 0.0564 -0.3478 -0.1337 19392TIP3 H129075 12.039 10.335 8.896 -0.9260 -1.4930 -0.7885 19392TIP3 H229076 0.056 10.288 8.929 -0.2169 0.8196 -0.3437 19393TIP3 OH229077 4.432 9.807 4.606 0.0012 -0.3063 0.8607 19393TIP3 H129078 4.341 9.839 4.608 0.0397 -0.0935 -0.2992 19393TIP3 H229079 4.466 9.827 4.694 -0.8080 0.3980 1.0286 19394TIP3 OH229080 10.039 5.069 4.648 0.1189 0.0666 -0.0443 19394TIP3 H129081 10.095 5.054 4.724 0.5236 1.1013 -0.1228 19394TIP3 H229082 9.971 5.128 4.681 0.0258 0.1437 -0.3759 19395TIP3 OH229083 7.057 2.612 9.264 -0.1408 0.2003 0.0161 19395TIP3 H129084 7.078 2.527 9.304 -1.4971 -0.8580 -1.4028 19395TIP3 H229085 7.122 2.622 9.194 0.8317 0.9812 1.0065 19396TIP3 OH229086 3.052 4.702 12.561 0.1367 -0.4872 0.2542 19396TIP3 H129087 3.064 4.616 12.523 -1.4456 -0.6375 0.0383 19396TIP3 H229088 2.959 4.721 12.549 -0.0136 0.2965 2.2701 19397TIP3 OH229089 8.471 11.144 15.420 0.3694 0.0462 -0.7735 19397TIP3 H129090 8.481 11.234 15.389 -1.1792 0.8845 0.9697 19397TIP3 H229091 8.407 11.105 15.361 -2.4023 1.5616 1.0076 19398TIP3 OH229092 6.626 10.725 5.304 -0.3642 0.0320 0.6633 19398TIP3 H129093 6.605 10.816 5.283 0.1190 0.2131 0.9596 19398TIP3 H229094 6.558 10.674 5.259 -0.2483 0.4977 -0.0495 19399TIP3 OH229095 11.824 8.162 0.112 -0.3930 -0.2176 0.1086 19399TIP3 H129096 11.786 8.240 0.153 1.2529 -0.2206 1.7665 19399TIP3 H229097 11.862 8.194 0.031 -0.9008 0.4416 0.1200 19400TIP3 OH229098 0.564 5.592 2.355 -0.2286 -0.2578 0.0280 19400TIP3 H129099 0.572 5.501 2.383 -1.0267 -0.8160 -1.4616 19400TIP3 H229100 0.651 5.629 2.371 0.1846 -1.3417 0.4175 19401TIP3 OH229101 1.386 3.770 13.998 0.3560 -0.1606 -0.0617 19401TIP3 H129102 1.473 3.787 13.961 0.5147 0.6593 0.6452 19401TIP3 H229103 1.343 3.714 13.934 2.2658 -2.6857 0.7151 19402TIP3 OH229104 11.824 1.936 3.565 0.3633 -0.3586 0.5322 19402TIP3 H129105 11.759 1.939 3.495 0.6385 0.8460 0.3055 19402TIP3 H229106 11.839 1.843 3.580 1.2872 -0.6748 -1.9477 19403TIP3 OH229107 7.430 11.465 11.854 -0.3373 0.4154 -0.2855 19403TIP3 H129108 7.334 11.461 11.851 -0.3021 -0.2909 -0.6309 19403TIP3 H229109 7.452 11.445 11.945 -0.4698 -0.7879 -0.5027 19404TIP3 OH229110 5.968 9.220 12.479 -0.4813 0.4987 0.2200 19404TIP3 H129111 5.979 9.274 12.558 -0.2445 -0.7222 1.0464 19404TIP3 H229112 5.968 9.130 12.511 1.8218 -0.1617 -1.4053 19405TIP3 OH229113 5.030 8.925 13.394 -0.6610 0.2510 0.5320 19405TIP3 H129114 4.983 8.908 13.476 1.9131 -1.0605 1.8769 19405TIP3 H229115 4.964 8.913 13.326 -2.2255 -1.7968 2.2382 19406TIP3 OH229116 1.792 3.832 14.056 0.2970 0.2965 0.3498 19406TIP3 H129117 1.806 3.745 14.094 1.1998 2.0163 4.3892 19406TIP3 H229118 1.707 3.825 14.012 1.0698 -2.9854 -0.9531 19407TIP3 OH229119 11.305 5.439 2.505 -0.5143 -0.1221 -0.2291 19407TIP3 H129120 11.338 5.448 2.415 1.6212 -0.8113 0.4068 19407TIP3 H229121 11.346 5.511 2.552 -0.5996 -0.4934 0.4255 19408TIP3 OH229122 2.724 1.565 1.331 0.1069 0.7379 -0.6265 19408TIP3 H129123 2.653 1.614 1.374 1.1556 0.6595 1.2887 19408TIP3 H229124 2.796 1.567 1.394 0.9911 -1.2681 -1.5087 19409TIP3 OH229125 9.898 5.663 1.479 -0.0258 -0.0320 -0.3338 19409TIP3 H129126 9.915 5.701 1.392 0.2714 0.6333 0.0053 19409TIP3 H229127 9.823 5.605 1.465 -0.4485 0.6262 -0.8910 19410TIP3 OH229128 6.185 5.870 14.816 -0.1554 -0.0546 -0.4304 19410TIP3 H129129 6.181 5.964 14.834 1.0705 -0.2352 0.9668 19410TIP3 H229130 6.277 5.847 14.827 -0.7484 -1.8160 1.5938 19411TIP3 OH229131 9.881 6.428 11.902 0.0289 0.3841 -0.0843 19411TIP3 H129132 9.806 6.368 11.912 -0.6895 1.2519 -0.1386 19411TIP3 H229133 9.904 6.451 11.992 -0.8130 1.3620 -0.1018 19412TIP3 OH229134 10.308 3.581 4.338 0.1914 -0.1541 -0.5878 19412TIP3 H129135 10.223 3.615 4.309 1.2339 2.3078 -1.0815 19412TIP3 H229136 10.331 3.516 4.273 -1.7699 -1.7203 0.1805 19413TIP3 OH229137 4.587 2.773 11.875 0.5448 0.1108 0.5735 19413TIP3 H129138 4.513 2.807 11.925 1.0473 -0.2167 1.5734 19413TIP3 H229139 4.642 2.850 11.858 0.9658 0.0583 1.5947 19414TIP3 OH229140 2.767 5.599 13.171 -0.0592 -0.7985 -0.5396 19414TIP3 H129141 2.847 5.649 13.156 -1.1370 1.1154 -0.3068 19414TIP3 H229142 2.735 5.630 13.256 -0.7515 -1.9589 -0.3569 19415TIP3 OH229143 7.950 0.281 0.216 0.1992 0.3072 -0.2803 19415TIP3 H129144 7.983 0.365 0.248 -0.8897 0.9649 -0.8252 19415TIP3 H229145 7.941 0.227 0.294 -1.9153 1.7130 0.5532 19416TIP3 OH229146 0.888 5.813 3.376 -0.0802 -0.7072 0.1669 19416TIP3 H129147 0.918 5.823 3.285 0.3168 1.0534 0.4408 19416TIP3 H229148 0.872 5.720 3.386 -0.0289 -0.9568 -1.6847 19417TIP3 OH229149 8.634 10.251 3.551 -0.2173 -1.0818 0.5282 19417TIP3 H129150 8.590 10.315 3.495 1.4765 -0.4084 -0.0725 19417TIP3 H229151 8.727 10.273 3.546 0.4765 -3.7015 0.1075 19418TIP3 OH229152 11.490 2.965 4.234 0.4015 0.2632 -0.0736 19418TIP3 H129153 11.431 2.915 4.290 0.4997 0.6284 0.3667 19418TIP3 H229154 11.549 2.900 4.195 0.6694 0.0603 0.6583 19419TIP3 OH229155 7.384 5.065 2.184 -0.1296 0.2945 -0.1122 19419TIP3 H129156 7.402 5.159 2.193 -1.1954 0.3956 1.3759 19419TIP3 H229157 7.296 5.062 2.146 0.3880 -0.1322 -1.3145 19420TIP3 OH229158 6.796 5.732 4.201 -0.1328 -0.4379 0.4017 19420TIP3 H129159 6.823 5.676 4.128 -0.1242 -0.0556 0.1077 19420TIP3 H229160 6.832 5.818 4.180 2.4080 -0.9099 2.2666 19421TIP3 OH229161 1.633 0.628 3.280 0.2876 -0.0169 0.0626 19421TIP3 H129162 1.712 0.574 3.271 0.7851 0.5417 0.9317 19421TIP3 H229163 1.649 0.703 3.223 -0.3310 -0.6694 -1.0130 19422TIP3 OH229164 1.863 1.017 15.264 1.3267 -0.0696 -0.2539 19422TIP3 H129165 1.802 0.987 15.196 0.4479 -0.1098 0.5224 19422TIP3 H229166 1.921 1.078 15.219 -0.0047 0.8417 -0.7984 19423TIP3 OH229167 8.306 6.533 13.130 -0.3327 -0.0529 0.1887 19423TIP3 H129168 8.253 6.532 13.050 1.8567 0.9065 -1.3478 19423TIP3 H229169 8.255 6.586 13.192 -1.5056 0.2014 -0.9616 19424TIP3 OH229170 1.026 10.602 12.072 0.1109 0.3338 0.0359 19424TIP3 H129171 0.995 10.512 12.059 -0.6524 0.5427 0.3772 19424TIP3 H229172 1.007 10.646 11.989 -0.4154 0.4324 0.2051 19425TIP3 OH229173 12.019 7.928 11.036 0.0328 0.1615 -0.6712 19425TIP3 H129174 12.056 7.844 11.065 0.5954 -0.0324 -1.8540 19425TIP3 H229175 12.016 7.982 11.114 -0.6068 -1.0514 0.1817 19426TIP3 OH229176 1.454 3.385 3.171 -0.3911 -0.4016 0.2163 19426TIP3 H129177 1.480 3.333 3.247 1.4986 -1.0762 -0.8356 19426TIP3 H229178 1.500 3.469 3.184 -1.9558 0.3872 0.9658 19427TIP3 OH229179 11.634 3.008 13.382 0.1073 0.7232 0.2590 19427TIP3 H129180 11.674 2.930 13.422 1.5462 0.5657 -1.4001 19427TIP3 H229181 11.575 2.973 13.315 0.8259 1.0462 -0.5525 19428TIP3 OH229182 6.074 11.075 14.988 0.2400 -0.5612 0.6485 19428TIP3 H129183 6.133 11.132 14.939 -0.1233 -1.3820 -0.8138 19428TIP3 H229184 6.131 11.029 15.051 0.8061 0.1395 0.6574 19429TIP3 OH229185 9.377 10.585 3.807 0.0458 0.3310 -0.0275 19429TIP3 H129186 9.408 10.663 3.853 -1.9494 0.6145 0.9319 19429TIP3 H229187 9.456 10.531 3.795 0.6095 -0.8872 5.8344 19430TIP3 OH229188 2.216 0.388 10.768 0.4215 -0.1593 -0.2818 19430TIP3 H129189 2.238 0.481 10.763 1.6472 -0.3435 0.9776 19430TIP3 H229190 2.208 0.370 10.862 -1.7766 -0.9182 -0.5541 19431TIP3 OH229191 4.487 9.700 12.485 -0.3395 0.1839 0.0508 19431TIP3 H129192 4.434 9.772 12.519 1.3764 0.5883 2.0923 19431TIP3 H229193 4.427 9.649 12.431 -2.1635 1.9137 0.3463 19432TIP3 OH229194 11.261 1.029 5.500 0.0828 0.0237 -0.5549 19432TIP3 H129195 11.345 1.021 5.454 0.2429 0.1931 -0.2946 19432TIP3 H229196 11.217 0.946 5.482 0.8205 -0.5718 0.3011 19433TIP3 OH229197 1.140 7.402 2.645 0.1214 0.2170 -0.3794 19433TIP3 H129198 1.230 7.391 2.675 -0.0474 -1.2254 -0.3638 19433TIP3 H229199 1.129 7.337 2.576 -1.0773 -0.0045 -0.0001 19434TIP3 OH229200 0.288 6.933 12.448 -0.0777 -0.4863 -0.3095 19434TIP3 H129201 0.240 6.871 12.393 1.4098 -0.5091 -1.6449 19434TIP3 H229202 0.370 6.948 12.401 0.7567 0.3936 1.3532 19435TIP3 OH229203 10.113 11.170 12.523 0.1550 -0.2863 0.1495 19435TIP3 H129204 10.193 11.157 12.472 -0.2456 0.2427 -0.6450 19435TIP3 H229205 10.045 11.127 12.471 -0.0861 -0.7275 0.8176 19436TIP3 OH229206 9.619 8.002 15.091 0.0307 -0.2953 -0.1049 19436TIP3 H129207 9.556 7.948 15.139 0.5262 0.0439 0.9395 19436TIP3 H229208 9.566 8.042 15.022 -0.2963 -2.3011 -1.1084 19437TIP3 OH229209 0.870 6.967 14.160 -0.0607 -0.1082 -0.2325 19437TIP3 H129210 0.827 7.052 14.172 0.5546 0.1544 0.1323 19437TIP3 H229211 0.924 6.977 14.082 1.7658 0.5784 1.0474 19438TIP3 OH229212 0.200 10.520 2.487 -0.2929 0.0980 0.3172 19438TIP3 H129213 0.183 10.426 2.486 1.6732 -0.3042 -0.3700 19438TIP3 H229214 0.191 10.546 2.578 -2.6041 -0.3654 0.2623 19439TIP3 OH229215 1.368 3.597 11.943 -0.0362 -0.0015 -0.2556 19439TIP3 H129216 1.426 3.624 11.872 1.9315 0.5253 1.4470 19439TIP3 H229217 1.314 3.675 11.959 0.6725 0.4704 -0.0886 19440TIP3 OH229218 4.486 7.788 12.349 -0.4974 -0.0140 0.3206 19440TIP3 H129219 4.475 7.863 12.407 -0.7146 0.7908 -0.7288 19440TIP3 H229220 4.496 7.826 12.262 -0.4241 -1.2003 -0.2141 19441TIP3 OH229221 9.947 8.326 0.951 0.6511 -0.6378 0.2910 19441TIP3 H129222 9.993 8.355 1.029 1.2144 -0.7242 -0.0045 19441TIP3 H229223 9.886 8.397 0.931 -0.7014 -1.3439 1.7701 19442TIP3 OH229224 0.951 7.664 10.243 -0.6058 -0.3745 0.8362 19442TIP3 H129225 0.873 7.696 10.197 0.0561 1.2014 0.7210 19442TIP3 H229226 0.980 7.589 10.192 0.3838 1.5802 -1.7331 19443TIP3 OH229227 6.128 1.355 0.208 -0.1263 -0.0608 -0.2740 19443TIP3 H129228 6.043 1.318 0.182 -0.9784 1.2779 0.4704 19443TIP3 H229229 6.111 1.392 0.294 1.5875 -0.9166 0.4709 19444TIP3 OH229230 8.131 7.871 14.675 -0.8550 -0.0807 -0.5124 19444TIP3 H129231 8.162 7.933 14.609 -1.2148 -0.1015 -0.7069 19444TIP3 H229232 8.208 7.821 14.699 -0.7334 -0.1179 -0.9702 19445TIP3 OH229233 8.961 8.714 1.455 0.2453 -0.2446 -0.1832 19445TIP3 H129234 8.889 8.654 1.473 0.2669 0.3661 2.2144 19445TIP3 H229235 8.959 8.776 1.527 1.1673 1.7714 -1.7831 19446TIP3 OH229236 6.815 11.524 10.474 -0.3592 -0.7022 0.0885 19446TIP3 H129237 6.749 11.514 10.542 -0.2304 -0.7741 0.2043 19446TIP3 H229238 6.768 11.558 10.399 -0.8297 -2.2262 -0.3466 19447TIP3 OH229239 7.899 5.793 2.257 0.2629 -0.4867 -0.4655 19447TIP3 H129240 7.902 5.866 2.196 -1.9402 1.3714 1.4444 19447TIP3 H229241 7.826 5.814 2.315 4.2600 -0.1372 5.2189 19448TIP3 OH229242 1.525 9.226 13.626 -0.0293 1.2320 0.2800 19448TIP3 H129243 1.462 9.253 13.559 -0.9846 -1.7694 -0.1700 19448TIP3 H229244 1.502 9.135 13.645 0.9122 1.6239 3.9311 19449TIP3 OH229245 9.539 10.467 3.073 -0.3594 0.0269 -0.0476 19449TIP3 H129246 9.482 10.424 3.137 2.6987 -2.9527 0.9815 19449TIP3 H229247 9.528 10.415 2.993 -1.0844 1.2045 -0.7487 19450TIP3 OH229248 10.465 5.724 10.112 -0.2959 -0.0723 0.1647 19450TIP3 H129249 10.500 5.688 10.030 1.8959 -1.9946 1.8159 19450TIP3 H229250 10.525 5.794 10.135 -1.0419 0.6189 0.0848 19451TIP3 OH229251 7.797 6.431 1.356 -0.1828 0.2900 -0.6251 19451TIP3 H129252 7.839 6.358 1.312 0.8950 -0.9838 2.3117 19451TIP3 H229253 7.852 6.507 1.336 -0.0273 -0.1214 -1.8146 19452TIP3 OH229254 7.467 5.214 10.544 0.1165 0.1618 -0.5390 19452TIP3 H129255 7.378 5.222 10.509 0.0180 0.6614 -0.1882 19452TIP3 H229256 7.517 5.174 10.474 0.1511 2.0266 -1.6475 19453TIP3 OH229257 4.583 4.520 14.892 0.7424 -0.1349 0.5626 19453TIP3 H129258 4.535 4.514 14.974 -0.1273 -0.3592 0.0477 19453TIP3 H229259 4.567 4.436 14.849 0.2536 0.4072 -0.3388 19454TIP3 OH229260 1.005 4.219 14.016 -0.2732 -0.0872 0.2034 19454TIP3 H129261 1.032 4.280 14.085 -0.2186 -0.1456 0.2349 19454TIP3 H229262 0.983 4.275 13.942 2.0517 -0.1162 -0.5778 19455TIP3 OH229263 0.460 4.877 11.951 -0.0785 -0.0762 -0.5804 19455TIP3 H129264 0.413 4.795 11.963 1.4760 -0.8644 0.4231 19455TIP3 H229265 0.391 4.943 11.944 -1.3685 -1.4443 -1.5093 19456TIP3 OH229266 3.221 8.465 2.021 -0.5402 -0.0879 -0.1066 19456TIP3 H129267 3.204 8.559 2.014 -1.4326 -0.0273 2.2008 19456TIP3 H229268 3.308 8.459 2.061 -0.0297 -0.2964 -1.1958 19457TIP3 OH229269 11.155 9.728 3.700 -0.5387 0.4120 0.0392 19457TIP3 H129270 11.169 9.821 3.718 3.8346 0.8894 -3.9628 19457TIP3 H229271 11.098 9.726 3.623 0.6580 -0.0218 -0.8711 19458TIP3 OH229272 1.605 12.006 1.492 0.0430 0.2828 -0.4304 19458TIP3 H129273 1.595 11.911 1.497 -4.0472 0.5731 0.4930 19458TIP3 H229274 1.655 12.029 1.571 0.6919 -1.0578 -0.4348 19459TIP3 OH229275 3.702 5.583 15.034 -0.1679 0.2607 -0.1956 19459TIP3 H129276 3.757 5.629 14.970 -1.0569 1.7311 0.0435 19459TIP3 H229277 3.671 5.505 14.988 0.9403 0.1663 -0.8124 19460TIP3 OH229278 10.801 6.927 13.936 -0.2509 -1.3367 0.0894 19460TIP3 H129279 10.754 6.912 13.854 0.5599 -1.1641 -0.4264 19460TIP3 H229280 10.836 6.842 13.960 -0.2381 -1.3313 0.0894 19461TIP3 OH229281 8.991 7.046 4.311 0.8913 -0.3003 0.0141 19461TIP3 H129282 9.053 6.979 4.340 0.4302 -0.6675 0.1696 19461TIP3 H229283 8.944 7.005 4.238 1.4460 0.3038 -0.7026 19462TIP3 OH229284 7.801 10.572 2.931 -0.2638 -0.1508 -0.0877 19462TIP3 H129285 7.860 10.520 2.877 -0.2501 -1.2625 0.9698 19462TIP3 H229286 7.839 10.660 2.931 1.5451 -0.8859 0.7677 19463TIP3 OH229287 10.669 5.367 12.131 -0.0607 -0.1781 -0.3040 19463TIP3 H129288 10.743 5.317 12.164 -0.8282 -1.6403 -0.7479 19463TIP3 H229289 10.593 5.311 12.143 -0.8615 0.5982 -1.4195 19464TIP3 OH229290 0.269 7.373 3.368 -0.0095 0.3468 0.0841 19464TIP3 H129291 0.187 7.349 3.412 -1.4611 0.8975 -2.1230 19464TIP3 H229292 0.303 7.446 3.420 -0.8626 0.0545 1.1041 19465TIP3 OH229293 6.034 1.907 3.017 0.5377 -0.1802 0.4007 19465TIP3 H129294 6.112 1.960 3.001 -0.4734 1.3291 0.2445 19465TIP3 H229295 5.968 1.945 2.959 -0.8655 -0.1194 1.9737 19466TIP3 OH229296 0.503 0.586 5.024 -0.0963 -0.1769 -0.2012 19466TIP3 H129297 0.497 0.547 5.111 0.0463 1.9747 0.8225 19466TIP3 H229298 0.411 0.600 4.998 -0.1333 1.6591 0.8095 19467TIP3 OH229299 2.985 6.490 14.883 0.3824 0.0961 -0.6755 19467TIP3 H129300 3.071 6.516 14.851 -0.0736 1.6436 -0.7165 19467TIP3 H229301 2.929 6.489 14.805 -0.0995 1.1323 -0.3519 19468TIP3 OH229302 6.055 2.449 1.924 0.2789 0.3728 0.2699 19468TIP3 H129303 6.050 2.473 1.831 2.1225 -0.2024 -0.0239 19468TIP3 H229304 5.981 2.389 1.937 0.5334 -0.2803 -1.0741 19469TIP3 OH229305 9.381 11.502 10.858 0.4289 -0.0419 0.4371 19469TIP3 H129306 9.300 11.539 10.822 0.6353 0.0351 0.0429 19469TIP3 H229307 9.443 11.506 10.785 1.0061 0.5957 0.9415 19470TIP3 OH229308 3.040 1.221 14.085 -0.0404 0.6824 -0.1179 19470TIP3 H129309 3.118 1.273 14.103 0.3392 -0.4550 1.7309 19470TIP3 H229310 3.061 1.174 14.004 1.3819 0.0881 0.5566 19471TIP3 OH229311 6.681 4.447 11.256 0.0777 -0.0222 0.6073 19471TIP3 H129312 6.633 4.404 11.185 1.1284 0.6127 -0.5220 19471TIP3 H229313 6.614 4.500 11.301 -0.0735 2.1766 -1.9583 19472TIP3 OH229314 5.622 9.434 14.535 0.4357 -0.0269 0.1971 19472TIP3 H129315 5.583 9.486 14.605 -2.6070 2.0790 -2.7340 19472TIP3 H229316 5.690 9.491 14.498 0.9260 -0.4576 0.4339 19473TIP3 OH229317 0.785 5.706 4.044 0.2282 0.0678 -0.0939 19473TIP3 H129318 0.742 5.701 3.958 -0.8277 0.0258 0.4160 19473TIP3 H229319 0.857 5.766 4.031 -0.2932 0.5473 -0.8692 19474TIP3 OH229320 11.275 3.960 4.863 0.0833 0.5549 0.1270 19474TIP3 H129321 11.329 3.882 4.845 0.5348 0.6084 1.1585 19474TIP3 H229322 11.185 3.927 4.866 0.2042 0.1987 -0.1779 19475TIP3 OH229323 0.624 11.535 4.157 0.3836 0.0148 -0.4029 19475TIP3 H129324 0.712 11.499 4.146 1.3539 2.3277 -0.8505 19475TIP3 H229325 0.604 11.575 4.072 -0.8348 0.0838 -0.1051 19476TIP3 OH229326 9.715 1.258 10.304 -0.5661 0.7333 -0.0325 19476TIP3 H129327 9.721 1.295 10.392 -1.3198 -1.0476 0.8073 19476TIP3 H229328 9.802 1.273 10.267 -0.2190 1.4816 1.0082 19477TIP3 OH229329 7.524 7.369 14.557 0.7426 -0.3071 0.5609 19477TIP3 H129330 7.461 7.328 14.617 0.0185 1.2799 0.9247 19477TIP3 H229331 7.512 7.463 14.570 2.0929 0.0444 -0.5293 19478TIP3 OH229332 3.166 11.502 13.931 0.2979 0.0519 -0.7014 19478TIP3 H129333 3.121 11.520 13.847 0.8741 -1.4935 -1.3666 19478TIP3 H229334 3.193 11.411 13.925 -0.3095 -0.3357 1.5089 19479TIP3 OH229335 2.857 7.558 0.959 -0.4376 -0.0641 -0.5417 19479TIP3 H129336 2.916 7.490 0.991 -1.4679 -0.7859 -0.0938 19479TIP3 H229337 2.847 7.619 1.032 -0.0093 0.2326 -0.7265 19480TIP3 OH229338 5.659 9.287 0.702 0.8154 -0.5023 -0.4690 19480TIP3 H129339 5.622 9.231 0.771 0.3134 1.3105 0.8020 19480TIP3 H229340 5.750 9.259 0.695 1.1527 -0.1132 1.6648 19481TIP3 OH229341 11.898 2.034 11.082 0.2657 0.5665 0.2226 19481TIP3 H129342 11.954 2.049 11.005 -2.4907 0.8327 -1.8947 19481TIP3 H229343 11.880 2.122 11.116 -0.2545 0.6306 -0.2014 19482TIP3 OH229344 5.546 3.640 2.036 0.8611 0.2482 -0.6798 19482TIP3 H129345 5.508 3.581 1.971 0.2739 -0.5250 0.3548 19482TIP3 H229346 5.490 3.717 2.034 0.3921 -0.0886 -0.5487 19483TIP3 OH229347 0.961 1.056 1.579 -0.0233 0.0368 -0.6260 19483TIP3 H129348 0.869 1.041 1.555 -0.0871 -0.2512 -0.2148 19483TIP3 H229349 0.958 1.075 1.673 0.3441 -0.0365 -0.6008 19484TIP3 OH229350 11.529 10.181 5.949 0.2634 0.2180 -0.0987 19484TIP3 H129351 11.595 10.158 6.015 0.0273 0.8554 0.3669 19484TIP3 H229352 11.465 10.109 5.953 -0.2058 0.6689 0.9937 19485TIP3 OH229353 7.559 1.442 0.356 0.1824 -0.2124 0.2227 19485TIP3 H129354 7.499 1.387 0.304 0.6170 0.6281 -1.2373 19485TIP3 H229355 7.630 1.463 0.295 1.0024 0.3779 1.3534 19486TIP3 OH229356 10.449 8.420 13.390 -0.3828 0.5948 0.2904 19486TIP3 H129357 10.428 8.457 13.476 0.4167 1.1182 0.2786 19486TIP3 H229358 10.542 8.399 13.396 -0.5472 -0.2580 -0.1340 19487TIP3 OH229359 11.547 2.468 9.632 0.0700 -0.7318 0.1477 19487TIP3 H129360 11.474 2.491 9.575 0.8566 -0.4313 -0.7598 19487TIP3 H229361 11.549 2.538 9.698 0.3937 0.0093 -0.6414 19488TIP3 OH229362 4.645 8.448 11.973 0.1608 -0.3232 0.2107 19488TIP3 H129363 4.701 8.450 11.895 0.4310 0.9300 0.4009 19488TIP3 H229364 4.559 8.477 11.942 0.5676 1.4066 0.5459 19489TIP3 OH229365 8.539 0.867 0.524 -0.0477 0.5182 0.4619 19489TIP3 H129366 8.474 0.872 0.454 0.6005 -0.3216 -0.2277 19489TIP3 H229367 8.489 0.878 0.605 -1.0205 0.0625 -0.0654 19490TIP3 OH229368 5.715 4.306 0.581 0.0776 0.5389 0.3656 19490TIP3 H129369 5.689 4.346 0.498 1.1574 0.2100 -0.1427 19490TIP3 H229370 5.796 4.350 0.604 -0.2815 0.7162 1.3241 19491TIP3 OH229371 10.144 4.552 1.120 -0.5929 0.5051 -0.0677 19491TIP3 H129372 10.194 4.492 1.175 1.2830 0.8899 -1.2563 19491TIP3 H229373 10.117 4.622 1.179 -1.0805 -0.4952 0.9160 19492TIP3 OH229374 0.422 2.790 4.930 -0.7352 -0.3147 0.3487 19492TIP3 H129375 0.356 2.745 4.877 -0.9436 -0.4206 0.6952 19492TIP3 H229376 0.390 2.782 5.020 -1.5487 1.7982 0.3044 19493TIP3 OH229377 2.173 6.584 13.132 -0.1748 -0.2213 0.1737 19493TIP3 H129378 2.245 6.531 13.166 -0.5695 -0.1774 1.1094 19493TIP3 H229379 2.215 6.662 13.097 0.1698 0.2177 1.5260 19494TIP3 OH229380 5.308 3.435 0.091 -0.5108 -0.2416 0.0330 19494TIP3 H129381 5.400 3.448 0.113 -0.9991 1.9290 1.0718 19494TIP3 H229382 5.296 3.340 0.092 1.7058 -0.5814 -0.2243 19495TIP3 OH229383 6.521 10.899 10.030 0.1691 0.3759 -0.4056 19495TIP3 H129384 6.521 10.901 10.126 1.1873 -0.2050 -0.3867 19495TIP3 H229385 6.527 10.991 10.004 -0.4047 0.5590 0.0790 19496TIP3 OH229386 1.670 2.795 13.312 -0.6772 -0.1050 -0.2250 19496TIP3 H129387 1.682 2.701 13.323 -1.4493 -0.0379 1.6760 19496TIP3 H229388 1.748 2.824 13.266 -0.5653 -1.7081 -1.1106 19497TIP3 OH229389 4.996 9.271 6.653 -0.1389 0.2883 -0.5196 19497TIP3 H129390 5.081 9.310 6.674 -0.5661 0.5200 0.9198 19497TIP3 H229391 4.955 9.333 6.593 -0.8241 2.1840 1.7568 19498TIP3 OH229392 5.198 0.813 9.862 -0.2958 -0.8918 -0.1883 19498TIP3 H129393 5.233 0.810 9.773 0.1643 -1.6821 0.0106 19498TIP3 H229394 5.271 0.845 9.915 -0.8202 0.3778 -0.2016 19499TIP3 OH229395 2.103 11.841 13.648 0.4043 0.6560 -0.7971 19499TIP3 H129396 2.128 11.791 13.569 -1.6444 -1.3789 -0.2533 19499TIP3 H229397 2.150 11.796 13.719 -1.7924 -0.9162 -0.2452 19500TIP3 OH229398 6.575 1.168 3.314 0.3715 -0.7728 -0.4283 19500TIP3 H129399 6.607 1.229 3.380 0.4598 -0.5453 -0.6803 19500TIP3 H229400 6.616 1.084 3.336 1.4968 -0.3870 -1.0162 19501TIP3 OH229401 5.886 0.708 15.165 -0.3705 -0.3224 0.1837 19501TIP3 H129402 5.967 0.722 15.214 0.3139 -0.4548 -0.8823 19501TIP3 H229403 5.821 0.761 15.212 0.4448 0.2186 0.7408 19502TIP3 OH229404 0.199 6.674 12.842 0.6487 -0.8290 -0.4742 19502TIP3 H129405 0.241 6.737 12.784 0.3107 -2.2259 -2.3573 19502TIP3 H229406 0.270 6.639 12.896 1.6827 -1.8745 -2.3867 19503TIP3 OH229407 3.676 5.331 14.897 -0.2822 -0.0250 0.1845 19503TIP3 H129408 3.633 5.254 14.936 -2.1275 -0.0620 -1.7155 19503TIP3 H229409 3.715 5.298 14.816 0.9978 0.5949 0.5296 19504TIP3 OH229410 1.542 4.059 11.858 0.1797 0.1051 -0.0440 19504TIP3 H129411 1.486 4.001 11.806 -0.8490 0.8231 0.2173 19504TIP3 H229412 1.486 4.134 11.878 1.7258 1.6329 -1.1308 19505TIP3 OH229413 5.827 3.791 0.687 -0.5045 0.8304 -0.0546 19505TIP3 H129414 5.811 3.885 0.678 -0.1371 1.1156 1.8678 19505TIP3 H229415 5.783 3.767 0.768 -1.2918 -0.8562 -0.9304 19506TIP3 OH229416 8.877 10.527 3.647 -0.1859 0.4425 0.8445 19506TIP3 H129417 8.901 10.534 3.739 -1.2250 0.8527 1.1026 19506TIP3 H229418 8.945 10.473 3.608 -0.1099 -0.3234 2.0006 19507TIP3 OH229419 4.187 10.593 3.975 0.0434 -0.3891 -0.2595 19507TIP3 H129420 4.173 10.603 3.881 -2.4202 2.0250 0.2205 19507TIP3 H229421 4.233 10.673 4.000 0.7902 -1.0711 0.5687 19508TIP3 OH229422 11.733 6.007 13.594 -0.5050 0.0771 0.1312 19508TIP3 H129423 11.741 6.100 13.570 -1.0709 0.1539 0.2235 19508TIP3 H229424 11.715 6.008 13.688 0.1718 -0.1593 0.2683 19509TIP3 OH229425 10.533 8.076 14.520 -0.4539 0.0861 -0.1157 19509TIP3 H129426 10.582 8.144 14.473 -0.0780 0.6272 1.0294 19509TIP3 H229427 10.463 8.051 14.459 0.2226 0.5103 -1.0957 19510TIP3 OH229428 2.025 9.826 3.965 0.2077 -0.6338 -0.1527 19510TIP3 H129429 1.965 9.830 3.891 -0.2299 -2.6075 0.0363 19510TIP3 H229430 2.112 9.825 3.925 0.0318 -0.2414 -0.5505 19511TIP3 OH229431 7.063 0.410 12.477 -0.5790 -0.0330 -0.7353 19511TIP3 H129432 7.019 0.459 12.546 0.1232 1.6789 -1.4407 19511TIP3 H229433 7.157 0.424 12.494 -0.3800 1.5543 -2.7222 19512TIP3 OH229434 8.590 11.120 10.325 0.2398 -0.2888 0.5078 19512TIP3 H129435 8.502 11.136 10.290 0.3426 -1.2541 -0.2310 19512TIP3 H229436 8.606 11.027 10.307 1.7229 0.0650 -0.0706 19513TIP3 OH229437 11.893 9.727 13.601 -0.4394 0.1919 0.0204 19513TIP3 H129438 11.855 9.781 13.670 -0.0961 -1.1066 1.2951 19513TIP3 H229439 11.829 9.658 13.586 0.6729 -1.1856 1.1652 19514TIP3 OH229440 3.900 0.483 12.648 -0.1268 0.4481 0.1902 19514TIP3 H129441 3.841 0.450 12.581 0.9551 0.2225 -0.6647 19514TIP3 H229442 3.912 0.576 12.627 0.7342 0.2249 -0.3285 19515TIP3 OH229443 11.469 9.021 14.627 0.2705 0.4653 -0.2549 19515TIP3 H129444 11.524 8.976 14.563 1.2142 0.6475 0.4176 19515TIP3 H229445 11.495 9.113 14.621 -0.3687 0.6479 -0.3286 19516TIP3 OH229446 6.379 10.958 2.805 -0.4236 -0.5182 0.2333 19516TIP3 H129447 6.365 10.979 2.897 -0.8433 0.4224 -0.0378 19516TIP3 H229448 6.292 10.963 2.766 -0.4188 -1.9819 -0.0156 19517TIP3 OH229449 3.162 9.683 10.943 0.7570 -0.3844 0.2742 19517TIP3 H129450 3.244 9.732 10.932 0.8464 -0.3155 1.1794 19517TIP3 H229451 3.188 9.603 10.988 0.2248 -0.0074 1.2819 19518TIP3 OH229452 8.312 11.944 14.377 -0.0774 -0.0262 0.1223 19518TIP3 H129453 8.229 11.896 14.382 -0.1509 0.1439 0.6642 19518TIP3 H229454 8.302 12.014 14.442 0.5321 -0.0735 0.2725 19519TIP3 OH229455 9.663 3.050 9.607 0.4893 0.0583 -0.1768 19519TIP3 H129456 9.609 2.972 9.620 0.0109 0.4491 0.2061 19519TIP3 H229457 9.725 3.025 9.539 -0.5821 -0.1908 -1.0878 19520TIP3 OH229458 9.961 5.204 5.012 0.0588 0.0916 0.0419 19520TIP3 H129459 9.999 5.117 4.999 0.4483 0.1774 0.6046 19520TIP3 H229460 9.929 5.229 4.925 -2.0169 -1.5142 0.2558 19521TIP3 OH229461 9.229 5.966 13.135 -0.1660 0.1717 -0.0036 19521TIP3 H129462 9.243 5.874 13.157 -1.9318 0.3294 2.1682 19521TIP3 H229463 9.135 5.973 13.119 0.1766 1.3314 -1.7919 19522TIP3 OH229464 2.499 9.497 9.952 -0.0327 -0.2402 0.4372 19522TIP3 H129465 2.461 9.418 9.914 -1.2164 0.6802 -0.3902 19522TIP3 H229466 2.558 9.530 9.884 -0.0531 -0.0486 0.5134 19523TIP3 OH229467 11.868 8.592 4.975 -0.0424 0.0140 -0.3146 19523TIP3 H129468 11.907 8.526 4.919 0.0018 -0.1390 -0.1041 19523TIP3 H229469 11.941 8.628 5.025 -0.1827 -0.3542 0.1645 19524TIP3 OH229470 0.364 9.904 10.249 -0.4060 -0.1698 -0.7041 19524TIP3 H129471 0.414 9.967 10.301 -1.4180 0.6410 -0.6727 19524TIP3 H229472 0.407 9.820 10.265 -0.7970 0.0043 1.6339 19525TIP3 OH229473 6.871 10.181 11.733 -0.2438 0.1248 0.0277 19525TIP3 H129474 6.807 10.159 11.665 -1.7257 -1.5859 1.8620 19525TIP3 H229475 6.820 10.224 11.801 1.0466 0.9529 0.5093 19526TIP3 OH229476 9.677 3.775 2.610 -0.0007 0.0829 -0.1931 19526TIP3 H129477 9.715 3.688 2.611 -0.6381 -0.2175 -1.0149 19526TIP3 H229478 9.737 3.827 2.557 -0.7887 -0.4434 -1.6726 19527TIP3 OH229479 11.825 2.362 1.006 -0.2607 0.6833 -0.0670 19527TIP3 H129480 11.769 2.419 0.954 -0.9095 0.0132 -0.1064 19527TIP3 H229481 11.913 2.377 0.970 -0.4706 1.3904 -0.3094 19528TIP3 OH229482 0.157 5.306 10.495 -0.3248 0.0189 -0.2060 19528TIP3 H129483 0.211 5.343 10.565 0.5442 -1.2328 -0.1917 19528TIP3 H229484 0.191 5.346 10.415 1.5460 -1.6916 -0.3459 19529TIP3 OH229485 0.380 3.644 13.854 -0.1265 -0.0042 -0.0168 19529TIP3 H129486 0.321 3.720 13.854 -0.0309 0.0725 -1.1059 19529TIP3 H229487 0.460 3.675 13.813 -0.2630 -0.8327 -0.9329 19530TIP3 OH229488 10.381 10.644 10.820 0.3616 0.7832 0.1796 19530TIP3 H129489 10.449 10.659 10.754 1.2105 1.0596 1.0889 19530TIP3 H229490 10.381 10.549 10.833 1.4354 0.8762 1.0283 19531TIP3 OH229491 9.571 8.641 0.674 -0.2135 -0.4643 0.3350 19531TIP3 H129492 9.610 8.581 0.610 0.4657 0.5288 -0.2169 19531TIP3 H229493 9.477 8.621 0.671 -0.2739 -0.1514 -1.3449 19532TIP3 OH229494 5.004 4.684 15.344 -0.2210 -0.3877 -0.0261 19532TIP3 H129495 4.982 4.769 15.381 -1.4607 -0.7854 0.1956 19532TIP3 H229496 5.032 4.703 15.254 -2.5175 0.0958 -0.7051 19533TIP3 OH229497 0.609 8.205 5.468 0.4357 0.2382 0.4283 19533TIP3 H129498 0.645 8.131 5.518 0.1627 0.9076 1.6574 19533TIP3 H229499 0.594 8.170 5.380 3.0768 -0.3784 0.1358 19534TIP3 OH229500 6.096 7.586 13.335 0.1817 0.2088 0.0503 19534TIP3 H129501 6.075 7.665 13.286 -2.3177 0.2189 0.9968 19534TIP3 H229502 6.140 7.618 13.414 0.1943 0.5716 -0.1018 19535TIP3 OH229503 2.365 10.104 10.368 0.0628 0.4572 0.1633 19535TIP3 H129504 2.406 10.146 10.293 -0.9634 -0.2956 -0.8500 19535TIP3 H229505 2.435 10.096 10.433 1.0315 0.8665 -0.8150 19536TIP3 OH229506 5.887 6.584 11.591 -0.0356 -0.0890 -0.3861 19536TIP3 H129507 5.909 6.577 11.498 -2.0326 0.1694 -0.9329 19536TIP3 H229508 5.837 6.504 11.610 -0.3267 0.2346 0.2533 19537TIP3 OH229509 11.203 3.629 2.537 -0.2947 0.7507 -0.7702 19537TIP3 H129510 11.114 3.596 2.532 -0.6080 0.9667 2.0464 19537TIP3 H229511 11.195 3.724 2.531 -0.5996 0.9605 1.9188 19538TIP3 OH229512 1.160 9.523 13.691 -0.9840 -0.1027 0.0421 19538TIP3 H129513 1.196 9.434 13.692 -2.6587 -0.8065 -0.0266 19538TIP3 H229514 1.143 9.541 13.599 -2.0653 -0.3147 0.1926 19539TIP3 OH229515 6.979 1.793 11.420 -0.2527 -0.1285 0.4241 19539TIP3 H129516 7.073 1.796 11.437 -0.3734 0.9948 1.0422 19539TIP3 H229517 6.960 1.879 11.381 -0.7700 -0.9318 -1.2095 19540TIP3 OH229518 4.980 1.339 3.659 0.0065 0.4100 -0.4314 19540TIP3 H129519 5.006 1.283 3.732 -1.6129 -0.1231 -0.2182 19540TIP3 H229520 5.060 1.351 3.608 0.6185 -1.2943 0.0545 19541TIP3 OH229521 0.588 9.901 10.951 0.3083 0.0407 -0.1683 19541TIP3 H129522 0.547 9.863 10.873 1.5117 -0.2025 -0.7112 19541TIP3 H229523 0.664 9.846 10.968 -2.0810 -2.5187 3.7238 19542TIP3 OH229524 10.898 8.995 4.939 0.9807 -0.4784 -0.3186 19542TIP3 H129525 10.927 9.085 4.925 -1.2672 0.1621 -1.4103 19542TIP3 H229526 10.834 8.979 4.869 1.4708 -3.0258 -0.3009 19543TIP3 OH229527 7.756 4.144 5.265 -0.4601 -0.0082 0.3768 19543TIP3 H129528 7.689 4.158 5.331 -2.3106 -1.6054 -1.0359 19543TIP3 H229529 7.753 4.050 5.247 0.1657 0.3201 -1.7619 19544TIP3 OH229530 0.564 5.522 6.946 -0.1154 -0.4343 -0.2228 19544TIP3 H129531 0.468 5.527 6.951 -0.1546 -0.4050 -0.9309 19544TIP3 H229532 0.587 5.451 7.005 -0.7495 -1.9246 -1.6875 19545TIP3 OH229533 1.852 6.097 3.615 -0.2784 0.6528 0.0129 19545TIP3 H129534 1.888 6.180 3.584 -1.1089 1.1245 0.2854 19545TIP3 H229535 1.832 6.112 3.707 -2.3357 0.8389 -0.4098 19546TIP3 OH229536 11.424 8.516 14.156 0.3554 -0.1141 -1.1586 19546TIP3 H129537 11.388 8.478 14.075 -1.5298 1.1605 -0.9776 19546TIP3 H229538 11.348 8.555 14.199 1.7773 1.5788 -0.0751 19547TIP3 OH229539 7.526 9.135 14.843 0.3752 0.0760 0.0793 19547TIP3 H129540 7.457 9.186 14.885 0.8278 1.9195 -1.2926 19547TIP3 H229541 7.496 9.125 14.752 1.9853 1.1595 -0.6140 19548TIP3 OH229542 8.063 11.745 4.660 0.3605 0.0178 -0.6403 19548TIP3 H129543 8.155 11.734 4.683 0.1993 0.2327 0.1114 19548TIP3 H229544 8.015 11.696 4.727 -0.2277 2.7258 1.0413 19549TIP3 OH229545 0.635 10.431 0.538 0.5810 -0.2011 -0.3519 19549TIP3 H129546 0.583 10.485 0.478 4.3581 2.6789 -1.4021 19549TIP3 H229547 0.626 10.475 0.623 1.4734 0.4881 -0.6028 19550TIP3 OH229548 8.562 9.567 11.218 -0.3283 -0.0269 0.1424 19550TIP3 H129549 8.559 9.477 11.184 0.6200 -0.4343 1.0909 19550TIP3 H229550 8.496 9.568 11.287 -0.2047 -0.0399 0.2591 19551TIP3 OH229551 4.546 6.773 10.643 -0.4029 0.2709 -0.9295 19551TIP3 H129552 4.549 6.730 10.558 -2.4124 -0.4536 -0.6838 19551TIP3 H229553 4.478 6.727 10.691 -0.4897 1.7679 0.4786 19552TIP3 OH229554 2.291 8.068 4.190 -0.2505 -0.5230 0.3160 19552TIP3 H129555 2.270 8.127 4.262 -0.7603 -0.9511 0.5304 19552TIP3 H229556 2.245 7.986 4.212 -1.3130 -0.3209 -1.0148 19553TIP3 OH229557 12.052 0.984 0.856 0.1400 -0.0483 0.3174 19553TIP3 H129558 12.120 0.942 0.803 1.0170 2.5347 -0.7438 19553TIP3 H229559 12.002 0.911 0.893 2.0942 -1.9973 -0.6792 19554TIP3 OH229560 9.972 1.492 11.958 -0.0475 0.1294 -0.7035 19554TIP3 H129561 9.904 1.519 11.897 -1.5229 -0.4069 0.6456 19554TIP3 H229562 9.975 1.562 12.023 -1.3389 -1.1589 0.7966 19555TIP3 OH229563 0.528 8.567 13.857 -0.4489 -0.1757 -0.0707 19555TIP3 H129564 0.525 8.651 13.902 0.9559 -1.0338 1.7419 19555TIP3 H229565 0.618 8.559 13.825 -0.5740 -0.9567 -0.2706 19556TIP3 OH229566 0.993 11.448 12.559 -0.4969 0.1704 -0.6931 19556TIP3 H129567 1.000 11.474 12.650 -1.0117 0.2235 -0.6696 19556TIP3 H229568 0.933 11.511 12.520 -0.3712 0.0781 -1.0419 19557TIP3 OH229569 1.039 9.527 11.391 -0.3616 0.7840 -0.7803 19557TIP3 H129570 0.954 9.517 11.348 -1.6492 1.4863 1.4270 19557TIP3 H229571 1.060 9.620 11.383 1.2306 0.3272 -2.9692 19558TIP3 OH229572 11.184 3.564 0.711 -0.0838 0.4947 -0.0565 19558TIP3 H129573 11.110 3.575 0.652 1.2969 -2.7724 -2.7561 19558TIP3 H229574 11.153 3.503 0.778 -0.9932 2.4776 1.4057 19559TIP3 OH229575 9.971 0.912 1.987 -0.1113 -0.4287 0.0155 19559TIP3 H129576 9.976 0.886 2.079 -1.8683 -0.1831 0.2102 19559TIP3 H229577 9.964 1.007 1.989 0.6591 -0.3553 -0.4274 19560TIP3 OH229578 2.959 3.039 13.413 -0.3971 0.2029 0.5768 19560TIP3 H129579 2.878 3.058 13.461 -0.1181 0.0178 1.1356 19560TIP3 H229580 3.013 2.990 13.476 0.0612 0.1343 0.1379 19561TIP3 OH229581 6.473 10.811 12.084 0.1833 -0.0440 0.2300 19561TIP3 H129582 6.529 10.847 12.016 2.6870 0.1943 2.2783 19561TIP3 H229583 6.419 10.885 12.113 -0.7979 -0.1122 -1.2794 19562TIP3 OH229584 1.406 3.449 10.669 0.5897 -0.0837 0.2999 19562TIP3 H129585 1.313 3.457 10.648 -0.1143 -0.6663 2.8256 19562TIP3 H229586 1.436 3.539 10.683 0.9499 0.2670 -2.3748 19563TIP3 OH229587 10.219 1.395 11.220 -0.3868 -0.1423 -0.1584 19563TIP3 H129588 10.194 1.426 11.307 0.3488 -1.3944 0.5214 19563TIP3 H229589 10.175 1.310 11.211 1.1320 -0.9473 -0.1924 19564TIP3 OH229590 5.754 3.971 12.282 -0.2171 -0.1669 0.1043 19564TIP3 H129591 5.724 3.951 12.371 0.5961 -0.6760 0.2726 19564TIP3 H229592 5.678 4.013 12.241 -0.2992 0.9811 1.3321 19565TIP3 OH229593 6.468 1.911 0.811 0.5450 -0.1328 -0.3542 19565TIP3 H129594 6.445 2.004 0.809 2.9079 0.4826 -2.0921 19565TIP3 H229595 6.559 1.909 0.840 0.2153 -2.0242 0.7035 19566TIP3 OH229596 4.590 8.991 6.997 -0.0477 -0.2033 0.4894 19566TIP3 H129597 4.627 8.967 6.913 -1.2125 -0.9678 0.1682 19566TIP3 H229598 4.616 9.082 7.010 2.5668 -0.8930 0.6700 19567TIP3 OH229599 6.476 7.381 10.166 -0.6043 -0.6228 0.1773 19567TIP3 H129600 6.554 7.425 10.132 0.2284 -1.1688 1.2875 19567TIP3 H229601 6.511 7.305 10.213 -1.8053 -0.8123 0.7975 19568TIP3 OH229602 0.888 7.691 1.152 -0.7792 0.4742 0.2586 19568TIP3 H129603 0.839 7.609 1.162 1.5776 -1.3582 -1.9901 19568TIP3 H229604 0.915 7.692 1.060 1.0574 2.7764 0.7262 19569TIP3 OH229605 7.998 10.684 0.421 -0.7269 0.4799 -0.4664 19569TIP3 H129606 7.996 10.760 0.480 -0.4569 0.4063 -0.3614 19569TIP3 H229607 7.909 10.649 0.424 -1.0759 1.2612 -1.1232 19570TIP3 OH229608 6.587 5.191 14.751 0.3040 -0.2039 -0.6549 19570TIP3 H129609 6.635 5.205 14.833 0.4393 -1.8428 -0.4211 19570TIP3 H229610 6.558 5.279 14.726 0.9596 0.4495 0.7085 19571TIP3 OH229611 3.932 3.425 2.511 0.0041 0.0562 0.4368 19571TIP3 H129612 3.838 3.408 2.513 -0.3253 1.6887 0.1801 19571TIP3 H229613 3.968 3.352 2.459 -0.8941 -1.3567 1.7083 19572TIP3 OH229614 4.218 7.862 12.492 0.6019 -0.1405 -0.2530 19572TIP3 H129615 4.124 7.867 12.507 0.7758 -0.9504 1.3462 19572TIP3 H229616 4.241 7.947 12.456 -0.7906 -0.0763 -1.0678 19573TIP3 OH229617 11.832 9.883 2.044 -0.0265 0.1167 -0.7842 19573TIP3 H129618 11.893 9.818 2.079 -1.2524 -0.3101 0.6419 19573TIP3 H229619 11.772 9.901 2.116 -2.8663 -1.0363 -2.7268 19574TIP3 OH229620 9.470 7.589 13.738 -0.2744 -0.5917 -0.4814 19574TIP3 H129621 9.377 7.588 13.715 -0.0538 1.7535 -1.8037 19574TIP3 H229622 9.515 7.605 13.655 1.3723 -1.8993 0.0938 19575TIP3 OH229623 11.583 0.211 3.247 -0.2732 -0.6207 -0.1679 19575TIP3 H129624 11.667 0.219 3.202 -0.1400 -0.5170 0.0978 19575TIP3 H229625 11.560 0.301 3.271 1.4923 -0.9457 3.3326 19576TIP3 OH229626 8.370 6.627 5.637 -0.2044 -0.3777 0.2651 19576TIP3 H129627 8.400 6.717 5.643 -1.3372 -0.0602 1.8524 19576TIP3 H229628 8.431 6.578 5.692 -0.0743 -0.4516 0.0563 19577TIP3 OH229629 11.312 0.386 9.643 0.2945 -0.4152 0.1565 19577TIP3 H129630 11.369 0.391 9.565 0.5476 -0.9896 0.3031 19577TIP3 H229631 11.363 0.337 9.707 -0.0171 -0.1643 0.6018 19578TIP3 OH229632 4.579 1.270 4.412 0.2270 0.3776 0.2789 19578TIP3 H129633 4.526 1.227 4.346 0.3583 1.2354 -0.4091 19578TIP3 H229634 4.537 1.356 4.424 0.5297 0.4477 0.8996 19579TIP3 OH229635 8.957 4.558 0.968 0.2686 -0.0814 -0.1677 19579TIP3 H129636 8.948 4.649 0.939 -0.6374 0.1643 0.8217 19579TIP3 H229637 9.043 4.531 0.936 1.0456 1.5062 0.4759 19580TIP3 OH229638 11.514 9.514 10.942 -0.5818 -0.2391 -0.1103 19580TIP3 H129639 11.523 9.606 10.967 -0.9948 0.1191 -1.2184 19580TIP3 H229640 11.563 9.466 11.008 1.6141 0.9416 -0.7945 19581TIP3 OH229641 4.472 6.291 13.822 0.1972 -0.5496 0.2474 19581TIP3 H129642 4.556 6.287 13.777 -0.0646 0.7716 -0.3914 19581TIP3 H229643 4.468 6.380 13.858 -0.5201 -0.9002 1.0755 19582TIP3 OH229644 6.652 11.542 10.714 0.0673 0.2401 0.0803 19582TIP3 H129645 6.609 11.476 10.769 0.9267 -1.2915 -1.0109 19582TIP3 H229646 6.600 11.621 10.726 -2.6287 -1.3075 -0.6021 19583TIP3 OH229647 0.518 2.347 3.367 -0.6846 -0.3306 -0.1555 19583TIP3 H129648 0.533 2.253 3.355 -0.3864 -0.8071 2.9674 19583TIP3 H229649 0.431 2.362 3.331 -0.0359 -1.3869 -2.3099 19584TIP3 OH229650 6.862 10.633 3.183 0.4921 0.2790 0.1222 19584TIP3 H129651 6.883 10.672 3.098 -1.3262 0.8762 -0.0872 19584TIP3 H229652 6.943 10.643 3.234 2.6821 -2.6845 -2.3656 19585TIP3 OH229653 4.585 6.471 14.654 0.1330 -0.0573 0.4546 19585TIP3 H129654 4.607 6.383 14.683 1.1504 -0.2473 -0.7983 19585TIP3 H229655 4.571 6.463 14.559 -0.9876 0.9124 0.5069 19586TIP3 OH229656 7.134 9.768 10.654 0.1206 0.2771 0.2753 19586TIP3 H129657 7.092 9.846 10.691 -0.7656 -0.4353 0.8368 19586TIP3 H229658 7.081 9.695 10.687 -1.0734 -0.4056 -2.7867 19587TIP3 OH229659 2.531 1.970 14.816 0.1410 0.1701 0.0789 19587TIP3 H129660 2.500 1.903 14.876 -0.3388 0.7395 0.4863 19587TIP3 H229661 2.547 1.924 14.733 -2.2239 -0.1140 -0.2873 19588TIP3 OH229662 9.822 4.836 1.153 0.2635 0.5063 -0.0332 19588TIP3 H129663 9.896 4.804 1.205 -0.3954 2.0234 1.9819 19588TIP3 H229664 9.820 4.930 1.170 -1.3590 0.6919 -1.0632 19589TIP3 OH229665 3.504 3.473 11.215 -0.7125 0.0149 0.4312 19589TIP3 H129666 3.494 3.467 11.310 -0.0621 0.5886 0.5420 19589TIP3 H229667 3.596 3.492 11.202 -1.2681 2.5769 -0.1892 19590TIP3 OH229668 3.461 5.527 11.714 -0.6131 0.2659 -0.0641 19590TIP3 H129669 3.479 5.434 11.726 -0.6355 0.2698 0.0030 19590TIP3 H229670 3.407 5.550 11.790 0.7464 0.7035 0.8151 19591TIP3 OH229671 0.643 3.181 1.565 0.1867 -0.0418 0.5272 19591TIP3 H129672 0.735 3.163 1.581 0.0832 1.1360 2.8497 19591TIP3 H229673 0.612 3.222 1.646 -2.4455 -0.6445 -0.0909 19592TIP3 OH229674 7.127 2.133 0.922 0.0660 -0.4524 -0.0256 19592TIP3 H129675 7.215 2.169 0.934 0.2467 -1.2806 1.3865 19592TIP3 H229676 7.130 2.092 0.836 0.6280 0.6921 -0.5742 19593TIP3 OH229677 4.592 12.092 10.005 -0.3864 -0.5607 -0.1842 19593TIP3 H129678 4.539 12.040 9.944 1.4074 -0.7006 -1.7062 19593TIP3 H229679 4.529 0.000 10.070 -2.4918 -0.0526 -2.3199 19594TIP3 OH229680 4.818 0.157 12.956 -0.2431 0.1906 -0.0484 19594TIP3 H129681 4.791 0.249 12.954 -1.3843 -0.1356 -1.7208 19594TIP3 H229682 4.736 0.108 12.960 0.3652 -0.7775 1.0960 19595TIP3 OH229683 3.270 11.440 4.868 0.0482 -0.0374 0.6643 19595TIP3 H129684 3.277 11.394 4.784 3.9702 0.9739 0.2160 19595TIP3 H229685 3.305 11.527 4.850 0.7256 0.3012 3.2838 19596TIP3 OH229686 3.577 5.272 13.435 0.2422 0.0613 0.2013 19596TIP3 H129687 3.512 5.336 13.465 0.2407 0.9958 -1.6163 19596TIP3 H229688 3.662 5.315 13.452 0.2315 0.9055 -1.5775 19597TIP3 OH229689 10.093 0.783 3.926 -0.1875 -0.3373 0.3469 19597TIP3 H129690 10.104 0.867 3.969 0.9691 -1.1057 1.6286 19597TIP3 H229691 10.061 0.724 3.994 -1.3594 -0.8681 -0.6185 19598TIP3 OH229692 9.902 2.837 0.926 0.3574 0.0559 0.6582 19598TIP3 H129693 9.829 2.845 0.988 -1.4024 1.4037 -1.4433 19598TIP3 H229694 9.970 2.893 0.964 -0.2786 0.0685 1.8550 19599TIP3 OH229695 7.738 4.662 0.360 0.1311 0.1112 0.6719 19599TIP3 H129696 7.667 4.707 0.406 -0.5434 1.2366 -1.3422 19599TIP3 H229697 7.817 4.712 0.382 -0.3710 1.3700 -0.3019 19600TIP3 OH229698 11.089 2.569 10.769 -0.6559 -0.8428 0.3347 19600TIP3 H129699 11.153 2.627 10.810 -1.4855 0.1352 0.2911 19600TIP3 H229700 11.082 2.495 10.828 0.6818 -1.0844 0.2211 19601TIP3 OH229701 3.146 8.385 9.860 -0.6887 -0.3708 0.0229 19601TIP3 H129702 3.114 8.299 9.888 0.8391 -0.8949 0.2489 19601TIP3 H229703 3.153 8.377 9.764 1.0266 -1.0952 0.1823 19602TIP3 OH229704 11.988 4.083 10.314 0.2409 0.3371 -0.1209 19602TIP3 H129705 12.041 4.150 10.359 0.2778 -0.7187 1.4938 19602TIP3 H229706 12.051 4.016 10.289 -0.0016 0.2033 -0.3706 19603TIP3 OH229707 8.808 1.829 9.869 -0.3061 0.5550 -0.5346 19603TIP3 H129708 8.883 1.772 9.851 -0.7032 0.0330 -0.5537 19603TIP3 H229709 8.842 1.918 9.856 -0.3319 0.2698 -3.0203 19604TIP3 OH229710 3.141 9.718 1.265 -0.1576 0.3064 -0.3866 19604TIP3 H129711 3.174 9.681 1.183 0.9495 0.4778 -0.0213 19604TIP3 H229712 3.119 9.808 1.243 -1.7726 -0.1822 -0.9818 19605TIP3 OH229713 5.129 5.769 4.743 -0.2429 0.3547 0.6405 19605TIP3 H129714 5.142 5.674 4.749 0.8307 0.4719 0.4203 19605TIP3 H229715 5.184 5.795 4.668 1.5366 1.4935 2.2522 19606TIP3 OH229716 11.794 11.932 13.133 0.7122 0.1409 -0.0414 19606TIP3 H129717 11.797 12.019 13.093 1.4078 0.7688 1.3023 19606TIP3 H229718 11.711 11.895 13.104 -0.2789 1.8353 0.4802 19607TIP3 OH229719 0.649 3.329 12.728 0.1456 -0.3412 0.0037 19607TIP3 H129720 0.671 3.421 12.715 1.1232 -0.5376 0.1854 19607TIP3 H229721 0.565 3.330 12.773 -0.0179 0.4528 -0.3069 19608TIP3 OH229722 0.096 5.057 3.597 0.6769 0.0273 0.1892 19608TIP3 H129723 0.023 5.023 3.649 0.0576 1.8659 0.6057 19608TIP3 H229724 0.172 5.010 3.630 0.0044 -0.2860 1.3689 19609TIP3 OH229725 11.933 1.767 11.116 0.6535 0.6040 0.3449 19609TIP3 H129726 12.021 1.745 11.148 0.2638 0.2790 1.2229 19609TIP3 H229727 11.920 1.858 11.144 -0.5191 -0.3235 3.1032 19610TIP3 OH229728 8.484 7.037 12.835 -0.3164 -0.2900 -0.2431 19610TIP3 H129729 8.390 7.041 12.819 0.0646 -0.0313 -2.7300 19610TIP3 H229730 8.496 6.961 12.891 -1.9631 -0.4984 -0.1351 19611TIP3 OH229731 2.268 4.178 14.413 0.3437 -0.5600 0.0766 19611TIP3 H129732 2.180 4.208 14.390 0.0304 0.3102 2.1832 19611TIP3 H229733 2.271 4.088 14.379 -0.8625 -0.1785 -1.1650 19612TIP3 OH229734 1.075 10.452 12.926 -0.1816 0.3445 -0.3616 19612TIP3 H129735 1.170 10.461 12.920 -0.3349 2.6453 -0.1004 19612TIP3 H229736 1.059 10.416 13.013 0.4226 1.0380 0.0435 19613TIP3 OH229737 5.302 3.782 4.209 0.5669 0.2550 -0.5022 19613TIP3 H129738 5.294 3.867 4.167 1.0600 0.9556 0.7530 19613TIP3 H229739 5.213 3.762 4.238 0.4821 0.4372 -0.6332 19614TIP3 OH229740 3.760 8.070 14.079 0.2978 0.4238 0.1332 19614TIP3 H129741 3.726 8.155 14.052 -0.4768 0.0708 -0.0532 19614TIP3 H229742 3.734 8.010 14.009 1.7888 0.2229 -0.2685 19615TIP3 OH229743 8.138 11.092 3.281 -0.2403 -0.0393 0.4503 19615TIP3 H129744 8.104 11.003 3.287 -1.1398 0.0666 -1.8679 19615TIP3 H229745 8.072 11.139 3.230 1.0931 1.4687 0.0402 19616TIP3 OH229746 7.060 5.871 0.650 0.5464 -0.0267 0.0737 19616TIP3 H129747 7.032 5.927 0.722 0.8249 -1.1638 1.1107 19616TIP3 H229748 6.999 5.890 0.579 -0.0448 0.7695 0.7791 19617TIP3 OH229749 7.944 0.904 11.032 -0.0155 0.5018 0.1890 19617TIP3 H129750 7.884 0.979 11.035 -0.0009 0.5146 2.6539 19617TIP3 H229751 7.987 0.905 11.118 0.4109 -1.9850 0.0701 19618TIP3 OH229752 1.665 10.810 4.805 0.2376 -0.5063 0.3400 19618TIP3 H129753 1.647 10.746 4.736 0.1362 -0.8645 0.6913 19618TIP3 H229754 1.691 10.756 4.880 -1.1114 -0.2177 1.0445 19619TIP3 OH229755 9.083 4.727 3.293 -0.0243 -0.2079 0.0984 19619TIP3 H129756 9.112 4.817 3.282 -0.8245 0.3779 2.3391 19619TIP3 H229757 8.990 4.729 3.270 0.1784 -0.7146 -0.8344 19620TIP3 OH229758 0.460 1.205 0.396 -0.0670 -0.0880 -0.1522 19620TIP3 H129759 0.394 1.164 0.453 1.3576 -1.8138 0.3546 19620TIP3 H229760 0.499 1.273 0.451 -0.3799 -0.0863 0.0757 19621TIP3 OH229761 3.582 0.838 11.085 0.0308 -0.3005 -0.4729 19621TIP3 H129762 3.637 0.911 11.056 0.8494 -0.1379 1.3383 19621TIP3 H229763 3.610 0.822 11.175 -2.6398 -0.4703 0.3999 19622TIP3 OH229764 11.362 0.260 9.880 0.2352 -0.4295 0.2703 19622TIP3 H129765 11.390 0.172 9.908 1.0811 0.1734 1.3889 19622TIP3 H229766 11.373 0.314 9.957 -0.6431 0.5996 -0.3097 19623TIP3 OH229767 5.593 9.660 13.800 -0.1841 -0.3478 0.5558 19623TIP3 H129768 5.546 9.633 13.879 0.4342 -0.4915 0.8768 19623TIP3 H229769 5.670 9.603 13.797 0.5063 0.5607 0.5821 19624TIP3 OH229770 7.804 4.446 4.308 0.6016 0.2267 -0.1223 19624TIP3 H129771 7.776 4.389 4.380 2.6235 0.0137 0.5704 19624TIP3 H229772 7.898 4.459 4.323 1.0696 0.2723 -2.6688 19625TIP3 OH229773 3.048 11.035 13.404 -0.5063 -0.0167 0.0884 19625TIP3 H129774 3.063 11.052 13.497 1.1462 -0.7245 -0.0183 19625TIP3 H229775 2.978 11.096 13.380 1.9734 3.3702 0.7658 19626TIP3 OH229776 10.619 4.703 4.353 -0.6274 -0.1259 0.6461 19626TIP3 H129777 10.645 4.625 4.403 -0.4935 -0.6871 -0.2752 19626TIP3 H229778 10.619 4.674 4.262 0.0687 1.1253 0.2197 19627TIP3 OH229779 8.482 9.975 0.527 0.1448 -0.0462 -0.1604 19627TIP3 H129780 8.553 9.919 0.561 -1.1891 -0.8561 1.4417 19627TIP3 H229781 8.406 9.951 0.579 -1.1206 1.4409 -1.2358 19628TIP3 OH229782 6.568 0.204 10.788 0.4410 -0.4197 -0.3226 19628TIP3 H129783 6.479 0.227 10.813 0.1011 -0.4088 -1.5160 19628TIP3 H229784 6.621 0.278 10.819 0.4421 -1.4940 2.5804 19629TIP3 OH229785 9.475 11.738 10.553 0.3610 -0.5248 -0.0032 19629TIP3 H129786 9.434 11.758 10.638 -2.0909 -0.3053 -1.1443 19629TIP3 H229787 9.542 11.805 10.543 -1.2424 1.2397 0.5245 19630TIP3 OH229788 5.940 0.682 0.372 0.0324 -0.1227 0.0957 19630TIP3 H129789 5.912 0.637 0.292 -0.0104 -0.9197 0.5527 19630TIP3 H229790 5.918 0.622 0.443 0.2822 0.4797 0.6934 19631TIP3 OH229791 1.219 7.108 14.253 0.4547 0.2109 0.2229 19631TIP3 H129792 1.168 7.181 14.286 1.9772 1.2469 0.4179 19631TIP3 H229793 1.304 7.116 14.297 0.8018 -1.4226 -0.0832 19632TIP3 OH229794 7.038 11.072 15.019 -0.0240 -0.6496 -0.1089 19632TIP3 H129795 7.121 11.030 15.045 -0.4926 -0.4863 1.8261 19632TIP3 H229796 7.056 11.166 15.028 -0.8771 -0.6310 2.1205 19633TIP3 OH229797 3.307 0.644 14.386 0.6433 0.2748 0.2442 19633TIP3 H129798 3.256 0.633 14.306 -0.5642 -1.4630 1.1918 19633TIP3 H229799 3.280 0.729 14.420 -0.3684 0.1387 -0.1672 19634TIP3 OH229800 3.242 9.972 5.441 0.2432 -0.4364 0.0618 19634TIP3 H129801 3.295 9.907 5.395 1.3530 -0.1881 0.9353 19634TIP3 H229802 3.196 10.019 5.372 1.0727 -0.7461 -0.7146 19635TIP3 OH229803 11.264 8.196 13.304 -0.8724 0.2747 -0.5397 19635TIP3 H129804 11.348 8.237 13.326 0.0220 -1.4245 -0.6314 19635TIP3 H229805 11.284 8.137 13.231 -1.5447 -2.1581 1.1343 19636TIP3 OH229806 2.764 7.571 5.788 -0.1908 0.2349 0.7720 19636TIP3 H129807 2.732 7.480 5.788 -2.2245 0.8905 0.7691 19636TIP3 H229808 2.743 7.603 5.876 -0.1596 0.9134 0.5350 19637TIP3 OH229809 6.134 3.152 1.032 0.4293 0.2272 -0.5502 19637TIP3 H129810 6.046 3.126 1.006 -0.3010 -0.1336 2.0536 19637TIP3 H229811 6.124 3.193 1.118 2.8222 -0.1359 -0.0093 19638TIP3 OH229812 1.612 2.211 10.480 -0.2280 0.2185 -0.3893 19638TIP3 H129813 1.657 2.247 10.404 0.0672 -0.1638 -0.3994 19638TIP3 H229814 1.639 2.267 10.553 0.0778 0.1304 -0.4364 19639TIP3 OH229815 10.188 7.380 3.017 0.4426 0.2240 0.8630 19639TIP3 H129816 10.139 7.428 2.949 0.2114 0.6664 1.3326 19639TIP3 H229817 10.280 7.402 3.000 0.5942 -1.3151 -0.5718 19640TIP3 OH229818 8.265 2.362 2.656 -0.2075 0.1222 0.3475 19640TIP3 H129819 8.359 2.345 2.662 -0.2127 -1.2858 -2.3191 19640TIP3 H229820 8.249 2.376 2.563 -2.4681 1.6528 0.8878 19641TIP3 OH229821 9.752 10.695 14.206 0.1578 0.5480 -0.1421 19641TIP3 H129822 9.839 10.666 14.235 0.4849 0.6408 -1.0087 19641TIP3 H229823 9.706 10.614 14.183 0.3909 0.5686 -0.6972 19642TIP3 OH229824 1.891 8.848 14.015 -0.1959 0.1376 0.3831 19642TIP3 H129825 1.887 8.752 14.020 -1.8136 0.0647 -1.2835 19642TIP3 H229826 1.969 8.871 14.066 -0.3347 -1.9707 1.6835 19643TIP3 OH229827 0.716 6.004 13.187 -0.2108 0.1720 0.2570 19643TIP3 H129828 0.655 5.971 13.253 -0.7804 1.8253 0.6018 19643TIP3 H229829 0.801 6.003 13.230 -0.5384 1.0080 0.9408 19644TIP3 OH229830 8.514 6.082 13.695 -0.3398 0.4371 -0.5020 19644TIP3 H129831 8.437 6.029 13.673 0.3801 -0.1403 -1.7133 19644TIP3 H229832 8.574 6.068 13.622 0.9573 0.8287 0.4676 19645TIP3 OH229833 4.811 11.971 2.539 -0.2042 -0.2577 -0.0175 19645TIP3 H129834 4.795 11.878 2.556 -1.1116 -0.0919 0.0511 19645TIP3 H229835 4.742 11.997 2.479 0.0505 0.3811 -0.0358 19646TIP3 OH229836 2.907 10.901 0.313 0.2588 -0.0098 0.0329 19646TIP3 H129837 2.985 10.948 0.284 1.2214 -1.5394 0.0710 19646TIP3 H229838 2.928 10.871 0.401 0.5545 -2.3597 -0.7786 19647TIP3 OH229839 3.588 2.847 12.922 -0.0493 0.3550 -0.1744 19647TIP3 H129840 3.514 2.841 12.983 0.4448 -0.4235 0.3723 19647TIP3 H229841 3.620 2.757 12.914 -1.0642 0.1447 -2.8354 19648TIP3 OH229842 0.664 3.681 0.755 -0.5310 0.1365 0.2076 19648TIP3 H129843 0.650 3.749 0.690 -0.6689 -0.3752 -0.3068 19648TIP3 H229844 0.639 3.600 0.711 -0.8696 -0.1923 0.9769 19649TIP3 OH229845 9.471 4.021 10.188 -0.3599 0.2243 0.4815 19649TIP3 H129846 9.534 3.949 10.183 -0.5351 0.1482 -1.0326 19649TIP3 H229847 9.457 4.034 10.282 -0.2405 -1.6390 0.7921 19650TIP3 OH229848 3.721 6.810 0.802 -0.0216 -0.1406 -0.5207 19650TIP3 H129849 3.728 6.793 0.896 0.2551 0.5356 -0.4138 19650TIP3 H229850 3.711 6.905 0.795 -0.1141 -0.1928 -1.1726 19651TIP3 OH229851 3.386 1.549 10.503 -0.1197 0.5276 0.6508 19651TIP3 H129852 3.435 1.468 10.520 0.0780 0.6842 0.8355 19651TIP3 H229853 3.370 1.586 10.590 -3.0958 -0.9774 0.8782 19652TIP3 OH229854 5.904 6.714 14.415 0.6975 -0.4182 0.4549 19652TIP3 H129855 5.949 6.776 14.357 0.4000 -0.4263 0.2132 19652TIP3 H229856 5.814 6.713 14.383 0.4560 -0.1829 1.1143 19653TIP3 OH229857 3.634 2.113 11.339 -0.1506 -0.0581 0.0936 19653TIP3 H129858 3.691 2.064 11.399 -0.2983 -0.9092 -0.4372 19653TIP3 H229859 3.546 2.077 11.356 0.1719 -2.6073 -2.7344 19654TIP3 OH229860 4.880 4.104 10.660 0.1489 0.2141 -0.5772 19654TIP3 H129861 4.938 4.046 10.612 -1.7047 -0.9469 -1.5322 19654TIP3 H229862 4.796 4.059 10.662 -0.7732 1.8393 0.6875 19655TIP3 OH229863 5.924 1.929 2.531 -0.4620 -0.2408 0.6607 19655TIP3 H129864 6.018 1.942 2.535 -0.5717 0.3277 1.7422 19655TIP3 H229865 5.892 2.000 2.475 -0.0751 -1.6182 -1.4328 19656TIP3 OH229866 8.751 2.071 2.560 0.1179 -0.3080 0.0194 19656TIP3 H129867 8.673 2.114 2.525 -0.3318 -1.3491 -0.2860 19656TIP3 H229868 8.788 2.135 2.621 -0.8759 0.2726 0.0369 19657TIP3 OH229869 0.908 3.342 5.706 -0.0171 -0.3915 0.1891 19657TIP3 H129870 0.924 3.432 5.677 0.4080 0.0242 1.6662 19657TIP3 H229871 0.910 3.290 5.625 -0.8194 0.9800 -0.7578 19658TIP3 OH229872 5.698 10.740 0.247 -0.0482 0.0751 -0.3215 19658TIP3 H129873 5.640 10.753 0.172 0.4561 0.8821 -0.5866 19658TIP3 H229874 5.640 10.748 0.323 -1.0465 -3.1551 -0.5913 19659TIP3 OH229875 4.383 2.370 2.313 0.0359 -0.6701 0.3420 19659TIP3 H129876 4.407 2.425 2.388 -0.0277 -1.6910 1.1338 19659TIP3 H229877 4.450 2.302 2.310 -0.7313 -1.4487 0.3400 19660TIP3 OH229878 9.163 5.219 3.302 -0.2027 -0.3055 -0.5039 19660TIP3 H129879 9.109 5.266 3.237 1.0910 -0.0587 -1.4414 19660TIP3 H229880 9.240 5.275 3.314 -0.1842 -0.5935 0.9087 19661TIP3 OH229881 11.220 11.444 1.948 -0.2589 0.2031 -0.3817 19661TIP3 H129882 11.256 11.355 1.945 0.1052 0.3801 -2.0918 19661TIP3 H229883 11.270 11.493 1.883 -0.5303 1.6468 0.4526 19662TIP3 OH229884 2.336 11.214 9.526 -0.1219 0.0569 -0.7347 19662TIP3 H129885 2.412 11.210 9.467 0.4690 -0.1492 0.0275 19662TIP3 H229886 2.317 11.122 9.547 1.1609 0.1937 1.2468 19663TIP3 OH229887 8.187 0.197 0.389 -0.5075 -0.1106 0.0477 19663TIP3 H129888 8.268 0.222 0.343 1.0746 -0.8228 2.2454 19663TIP3 H229889 8.144 0.281 0.408 -1.7939 0.1720 -3.4999 19664TIP3 OH229890 4.642 1.375 12.710 0.1902 0.2795 -0.2812 19664TIP3 H129891 4.661 1.379 12.804 -1.3428 2.0103 -0.0019 19664TIP3 H229892 4.571 1.311 12.703 -0.0109 0.4919 -0.1963 19665TIP3 OH229893 7.762 12.065 12.008 0.1004 0.4757 0.1107 19665TIP3 H129894 7.818 12.028 11.940 -0.6910 -0.1630 -0.2232 19665TIP3 H229895 7.769 12.003 12.080 -0.6194 0.0650 -0.1563 19666TIP3 OH229896 10.482 1.305 2.234 -0.0434 0.7456 -0.1930 19666TIP3 H129897 10.443 1.218 2.224 1.0735 0.2877 -0.7090 19666TIP3 H229898 10.435 1.360 2.171 0.2828 0.1477 -0.9771 19667TIP3 OH229899 11.147 1.764 14.311 0.3548 1.0847 -0.0448 19667TIP3 H129900 11.152 1.817 14.231 1.1971 0.2249 -0.5821 19667TIP3 H229901 11.176 1.677 14.284 -1.5534 0.1646 0.7039 19668TIP3 OH229902 6.700 0.431 13.233 0.4388 -0.7144 0.2799 19668TIP3 H129903 6.745 0.400 13.155 -0.8247 1.4878 -1.4263 19668TIP3 H229904 6.771 0.464 13.290 1.5390 -3.9458 0.9826 19669TIP3 OH229905 10.286 10.816 2.076 -0.5684 -0.5562 -0.0873 19669TIP3 H129906 10.245 10.788 2.158 1.0142 -0.5493 0.7387 19669TIP3 H229907 10.224 10.879 2.039 -0.4080 1.0658 2.1829 19670TIP3 OH229908 11.999 6.134 6.169 0.6663 0.1517 0.4401 19670TIP3 H129909 11.981 6.062 6.230 2.0053 -1.7677 -1.2973 19670TIP3 H229910 12.023 6.208 6.225 2.4645 -1.6938 2.2434 19671TIP3 OH229911 0.532 7.200 14.596 0.2910 0.5285 0.0760 19671TIP3 H129912 0.494 7.168 14.514 1.8686 -0.4957 -0.3031 19671TIP3 H229913 0.551 7.121 14.646 2.7623 0.8989 -0.1758 19672TIP3 OH229914 4.530 3.505 1.303 0.3035 -0.0455 -0.2059 19672TIP3 H129915 4.442 3.511 1.341 0.8309 1.7046 0.8431 19672TIP3 H229916 4.564 3.594 1.306 1.9610 -0.6086 -1.0181 19673TIP3 OH229917 11.181 7.331 5.584 -0.6876 0.0328 0.4678 19673TIP3 H129918 11.099 7.336 5.534 -2.3331 -0.1554 3.0011 19673TIP3 H229919 11.157 7.358 5.673 2.2083 0.7956 1.1287 19674TIP3 OH229920 4.722 2.271 10.338 -0.6963 -0.7165 -0.1279 19674TIP3 H129921 4.661 2.202 10.365 -1.5495 -0.3184 -0.9585 19674TIP3 H229922 4.681 2.352 10.370 0.2812 -0.5772 0.8163 19675TIP3 OH229923 4.375 11.923 12.308 0.2322 0.0039 0.2314 19675TIP3 H129924 4.288 11.886 12.294 -0.1720 1.4990 -1.7103 19675TIP3 H229925 4.363 12.017 12.295 2.5061 0.0578 -2.3987 19676TIP3 OH229926 11.818 2.427 14.012 -0.6184 -0.1958 -0.0239 19676TIP3 H129927 11.799 2.397 14.101 -0.5245 0.6504 0.2946 19676TIP3 H229928 11.732 2.442 13.973 -0.6561 0.3507 0.2563 19677TIP3 OH229929 10.926 8.301 12.406 0.7048 0.0810 0.0526 19677TIP3 H129930 10.934 8.357 12.483 0.2271 1.1755 -0.6770 19677TIP3 H229931 10.834 8.304 12.383 0.6576 -1.0699 0.0263 19678TIP3 OH229932 9.061 6.921 10.810 0.2736 -0.3019 0.4687 19678TIP3 H129933 9.018 6.983 10.751 0.8935 -0.8157 -0.5526 19678TIP3 H229934 9.102 6.977 10.877 -1.0184 0.2465 0.8395 19679TIP3 OH229935 8.629 7.553 13.265 -0.1448 -0.0613 0.1431 19679TIP3 H129936 8.561 7.489 13.285 -1.0515 0.6318 -0.6022 19679TIP3 H229937 8.664 7.579 13.350 -0.1350 -1.1395 0.4779 19680TIP3 OH229938 10.275 0.495 15.231 -0.1078 -0.2292 0.3290 19680TIP3 H129939 10.239 0.412 15.260 -1.2343 0.3011 0.5334 19680TIP3 H229940 10.367 0.477 15.213 -0.1338 -1.3094 1.1764 19681TIP3 OH229941 8.801 2.780 11.808 -0.4502 0.1385 -0.0097 19681TIP3 H129942 8.735 2.728 11.760 0.0180 -0.3946 -0.0874 19681TIP3 H229943 8.803 2.741 11.895 1.0776 -1.0817 -0.5374 19682TIP3 OH229944 8.842 5.491 3.443 0.2716 -0.4490 0.0367 19682TIP3 H129945 8.754 5.526 3.462 0.9347 0.4558 1.6469 19682TIP3 H229946 8.847 5.410 3.493 0.2931 -0.6296 -0.2513 19683TIP3 OH229947 7.136 6.683 8.773 -0.0094 0.5224 -0.4587 19683TIP3 H129948 7.140 6.589 8.752 0.0212 0.0824 1.3002 19683TIP3 H229949 7.227 6.708 8.787 -0.1742 0.1108 1.6855 19684TIP3 OH229950 7.669 10.486 0.717 0.2447 0.1435 0.2981 19684TIP3 H129951 7.685 10.414 0.779 -1.0314 -0.0380 0.4344 19684TIP3 H229952 7.579 10.473 0.688 1.0764 -0.3267 -2.3343 19685TIP3 OH229953 5.605 3.956 3.701 -0.1890 -0.2098 0.7752 19685TIP3 H129954 5.585 3.863 3.709 -1.2099 -0.0364 0.3853 19685TIP3 H229955 5.563 3.997 3.776 -1.6722 0.2002 -0.2301 19686TIP3 OH229956 2.421 4.492 10.571 -0.3164 0.2946 0.1480 19686TIP3 H129957 2.331 4.503 10.601 -0.4375 1.3527 -0.5314 19686TIP3 H229958 2.436 4.398 10.574 -1.0837 0.1884 1.2827 19687TIP3 OH229959 2.453 10.793 4.647 -0.0153 -0.2807 -0.1961 19687TIP3 H129960 2.497 10.875 4.628 -0.1345 0.0029 0.7544 19687TIP3 H229961 2.383 10.788 4.581 -0.1173 0.4554 -0.1477 19688TIP3 OH229962 3.943 1.708 10.978 -0.1919 0.2005 -0.7046 19688TIP3 H129963 3.891 1.670 11.050 -0.7050 0.5319 -0.8913 19688TIP3 H229964 4.032 1.678 10.995 -0.2507 0.5256 0.2460 19689TIP3 OH229965 11.649 9.530 2.014 -0.4614 0.3736 0.5342 19689TIP3 H129966 11.610 9.593 2.075 -3.1756 -1.1127 0.5076 19689TIP3 H229967 11.585 9.524 1.943 1.2435 -0.1229 -1.0183 19690TIP3 OH229968 4.920 2.688 15.291 -0.1820 -0.1265 0.2792 19690TIP3 H129969 4.868 2.627 15.238 2.3084 -1.8639 -0.3477 19690TIP3 H229970 4.907 2.659 15.381 -1.3829 0.3787 0.2850 19691TIP3 OH229971 6.856 8.651 13.466 -0.3143 -0.3308 -0.7337 19691TIP3 H129972 6.781 8.627 13.521 -0.1668 0.3290 -0.2318 19691TIP3 H229973 6.879 8.570 13.420 -1.3985 -0.5196 -0.9743 19692TIP3 OH229974 4.193 8.659 1.347 -0.5010 -0.6853 0.3842 19692TIP3 H129975 4.158 8.648 1.259 -0.8893 -2.3488 0.6989 19692TIP3 H229976 4.284 8.686 1.334 0.0686 -2.8860 -0.6042 19693TIP3 OH229977 9.722 0.914 0.849 0.0200 -0.5482 0.2004 19693TIP3 H129978 9.791 0.847 0.854 -0.5224 -1.0793 0.7882 19693TIP3 H229979 9.765 0.994 0.878 0.2178 -1.0222 1.2651 19694TIP3 OH229980 1.834 8.485 15.369 0.4241 0.1731 -0.1963 19694TIP3 H129981 1.846 8.422 15.440 -1.2145 2.0697 1.9129 19694TIP3 H229982 1.868 8.567 15.403 2.5532 0.5788 -2.8923 19695TIP3 OH229983 6.462 9.211 12.064 0.8232 0.3306 0.1529 19695TIP3 H129984 6.481 9.257 12.146 0.9066 -1.9923 1.5277 19695TIP3 H229985 6.390 9.261 12.024 -1.6880 -0.3505 3.3942 19696TIP3 OH229986 9.664 11.168 0.497 -0.7087 0.0791 0.1855 19696TIP3 H129987 9.698 11.143 0.411 -1.0770 1.4126 -0.3869 19696TIP3 H229988 9.678 11.092 0.552 2.3272 0.1872 -0.2597 19697TIP3 OH229989 5.603 4.039 0.202 -0.1158 -0.1808 0.1595 19697TIP3 H129990 5.580 4.125 0.166 1.6733 0.3060 0.0577 19697TIP3 H229991 5.593 3.979 0.129 0.6437 0.3130 -0.3695 19698TIP3 OH229992 0.294 10.487 13.537 0.2579 -0.4190 -0.7246 19698TIP3 H129993 0.351 10.424 13.493 0.3595 -0.7754 -0.0790 19698TIP3 H229994 0.290 10.561 13.476 -0.5577 -1.3874 -1.9026 19699TIP3 OH229995 3.675 11.702 3.536 -0.2640 -0.1206 0.0806 19699TIP3 H129996 3.584 11.695 3.506 0.4499 -0.4938 -2.2144 19699TIP3 H229997 3.687 11.627 3.593 -1.8964 0.9908 2.0339 19700TIP3 OH229998 7.949 7.163 13.136 0.4198 -0.3644 -0.0479 19700TIP3 H129999 7.895 7.152 13.215 1.2846 -1.1481 0.4485 19700TIP3 H230000 7.892 7.133 13.065 0.6939 -2.7777 0.6411 19701TIP3 OH230001 1.958 3.736 12.709 -0.0484 -0.2328 0.5252 19701TIP3 H130002 1.926 3.706 12.794 -0.9125 -0.2292 0.2072 19701TIP3 H230003 2.050 3.710 12.708 0.2140 0.5423 1.8176 19702TIP3 OH230004 11.671 9.203 3.991 -0.1876 -0.1881 0.1883 19702TIP3 H130005 11.709 9.287 3.965 0.4131 -0.3283 0.5947 19702TIP3 H230006 11.653 9.158 3.908 -1.7313 0.8557 -0.0843 19703TIP3 OH230007 8.882 11.604 4.828 -0.1416 0.2078 0.1196 19703TIP3 H130008 8.949 11.628 4.893 -0.2624 0.2583 0.2264 19703TIP3 H230009 8.806 11.657 4.852 -0.5591 -0.6102 0.6276 19704TIP3 OH230010 7.829 9.762 12.416 -0.2667 -0.3383 0.1550 19704TIP3 H130011 7.847 9.795 12.328 0.2402 2.3321 1.1953 19704TIP3 H230012 7.766 9.691 12.402 2.4994 -2.5604 -2.6419 19705TIP3 OH230013 2.212 11.152 2.657 -0.5242 -0.0092 -0.2479 19705TIP3 H130014 2.121 11.136 2.632 -0.6407 0.3552 -0.0526 19705TIP3 H230015 2.213 11.242 2.688 0.3218 0.7531 -2.3117 19706TIP3 OH230016 5.419 1.891 13.858 -0.2460 -0.7152 0.4461 19706TIP3 H130017 5.513 1.906 13.846 -0.2521 -0.8991 0.1510 19706TIP3 H230018 5.384 1.891 13.769 -0.9704 2.1118 0.6283 19707TIP3 OH230019 4.856 3.392 4.245 0.0437 0.1645 -0.1194 19707TIP3 H130020 4.801 3.372 4.321 0.1742 -2.0368 -0.5357 19707TIP3 H230021 4.805 3.455 4.194 -0.9727 0.0813 0.7600 19708TIP3 OH230022 9.886 6.720 2.103 -0.0768 0.3210 -0.8745 19708TIP3 H130023 9.953 6.656 2.078 0.4538 -0.0452 1.2795 19708TIP3 H230024 9.806 6.668 2.115 -0.4293 0.5519 -2.0545 19709TIP3 OH230025 5.017 11.779 14.283 0.4315 0.1819 0.5987 19709TIP3 H130026 5.112 11.790 14.280 0.6920 -1.8506 -0.2609 19709TIP3 H230027 4.985 11.838 14.215 1.4063 -1.3725 -1.3220 19710TIP3 OH230028 9.147 2.768 2.730 0.1515 -0.4837 0.3248 19710TIP3 H130029 9.058 2.732 2.735 0.2983 -1.1241 -1.1677 19710TIP3 H230030 9.168 2.791 2.820 -0.6718 -2.4198 1.0777 19711TIP3 OH230031 5.833 7.055 9.742 -0.1271 0.1669 0.5835 19711TIP3 H130032 5.771 7.101 9.685 -0.0927 -0.1987 0.2399 19711TIP3 H230033 5.799 6.966 9.746 1.1258 -0.4279 -0.7852 19712TIP3 OH230034 11.710 8.876 2.187 0.1272 -0.2055 0.0019 19712TIP3 H130035 11.687 8.873 2.280 1.2387 -1.5743 0.2700 19712TIP3 H230036 11.781 8.940 2.182 0.4499 -0.5417 0.2018 19713TIP3 OH230037 8.337 11.512 1.768 -0.1776 0.1751 -0.1213 19713TIP3 H130038 8.309 11.541 1.855 1.6527 -0.3873 0.7070 19713TIP3 H230039 8.282 11.437 1.749 -0.7311 0.4164 0.4688 19714TIP3 OH230040 8.049 6.376 14.548 -0.2842 0.3372 -0.1813 19714TIP3 H130041 8.008 6.329 14.620 1.9838 0.9584 1.6656 19714TIP3 H230042 7.984 6.441 14.521 -1.9198 -1.1893 -0.0655 19715TIP3 OH230043 1.428 6.424 5.516 -0.4143 0.4341 -0.3622 19715TIP3 H130044 1.364 6.469 5.461 -0.6643 0.7118 0.1424 19715TIP3 H230045 1.390 6.427 5.604 -0.5966 -1.0758 -0.3663 19716TIP3 OH230046 9.471 3.012 15.250 0.1425 -0.4058 0.4092 19716TIP3 H130047 9.485 2.976 15.338 0.2299 -1.1864 0.0816 19716TIP3 H230048 9.535 3.082 15.242 0.1057 -0.3009 0.9838 19717TIP3 OH230049 9.942 9.309 0.814 0.2145 -0.2459 0.4276 19717TIP3 H130050 9.867 9.303 0.755 -0.8649 -3.4815 1.9011 19717TIP3 H230051 9.903 9.322 0.901 1.5162 0.3016 0.9539 19718TIP3 OH230052 3.285 4.431 12.518 0.4475 -0.4422 -0.6896 19718TIP3 H130053 3.259 4.434 12.611 1.2149 0.8396 -0.4896 19718TIP3 H230054 3.230 4.363 12.480 -0.6847 -0.2125 0.4690 19719TIP3 OH230055 8.752 0.511 1.016 0.3455 0.3820 0.6948 19719TIP3 H130056 8.669 0.475 0.984 1.2833 -0.9960 -0.2932 19719TIP3 H230057 8.730 0.550 1.100 -1.1177 -0.8948 0.9549 19720TIP3 OH230058 7.552 3.371 1.343 0.0016 0.0216 0.0985 19720TIP3 H130059 7.498 3.437 1.386 -0.6793 0.7069 -1.7361 19720TIP3 H230060 7.615 3.421 1.292 0.1536 -0.7578 -0.4983 19721TIP3 OH230061 7.456 5.538 10.110 -0.5029 0.6140 0.0865 19721TIP3 H130062 7.543 5.577 10.100 -0.6891 0.8403 -0.7762 19721TIP3 H230063 7.406 5.603 10.160 -0.2725 0.6290 0.3011 19722TIP3 OH230064 2.811 9.721 2.417 -0.0117 0.2062 0.1627 19722TIP3 H130065 2.852 9.635 2.406 -3.9963 -2.6289 3.9963 19722TIP3 H230066 2.867 9.766 2.480 1.3857 -0.0270 -0.8525 19723TIP3 OH230067 11.496 1.982 4.715 0.3464 -0.4232 0.2173 19723TIP3 H130068 11.516 2.021 4.800 -0.1284 -0.2388 0.2477 19723TIP3 H230069 11.423 2.034 4.681 0.7447 -0.2876 -0.4512 19724TIP3 OH230070 8.756 2.434 0.514 -0.3878 -0.1683 0.2153 19724TIP3 H130071 8.681 2.422 0.571 0.7715 0.2285 1.9160 19724TIP3 H230072 8.831 2.407 0.567 0.7220 -0.1515 -1.2691 19725TIP3 OH230073 11.373 1.153 3.876 0.3315 0.0238 -0.6499 19725TIP3 H130074 11.407 1.076 3.831 0.7991 -0.4161 0.4254 19725TIP3 H230075 11.376 1.223 3.810 1.4258 -0.4923 -1.1762 19726TIP3 OH230076 8.617 6.018 12.748 0.2456 -0.1003 0.3373 19726TIP3 H130077 8.619 6.092 12.687 1.7115 0.5853 1.1515 19726TIP3 H230078 8.541 6.033 12.803 0.1612 0.4557 0.0729 19727TIP3 OH230079 3.373 11.892 11.658 0.5409 0.0787 0.1699 19727TIP3 H130080 3.375 11.987 11.645 -0.8506 0.0995 -0.0365 19727TIP3 H230081 3.326 11.880 11.741 -0.0603 -0.4439 -0.2334 19728TIP3 OH230082 7.035 9.881 0.911 -1.0277 -0.4916 0.2820 19728TIP3 H130083 7.054 9.833 0.991 1.4963 1.0217 0.6918 19728TIP3 H230084 7.032 9.973 0.938 -0.1447 0.0472 -1.3217 19729TIP3 OH230085 0.152 7.353 4.502 -0.3746 -0.0755 -0.1948 19729TIP3 H130086 0.187 7.391 4.583 1.2160 -0.4497 -0.6751 19729TIP3 H230087 0.121 7.266 4.526 -1.3668 0.3946 0.3080 19730TIP3 OH230088 4.558 3.959 0.171 -0.0771 -0.1168 -0.1428 19730TIP3 H130089 4.556 3.863 0.173 -1.7211 -0.1035 1.6482 19730TIP3 H230090 4.487 3.984 0.112 0.8453 0.0539 -1.2388 19731TIP3 OH230091 10.038 7.994 13.438 -0.4276 0.2103 -0.5456 19731TIP3 H130092 9.974 8.056 13.402 -1.6315 -0.2663 0.6976 19731TIP3 H230093 10.002 7.908 13.417 -0.1692 -0.0680 0.1292 19732TIP3 OH230094 8.938 9.776 10.429 -0.4166 -0.0081 -0.4433 19732TIP3 H130095 8.958 9.852 10.374 -1.5494 0.5447 -0.1178 19732TIP3 H230096 8.920 9.813 10.515 0.3194 -0.7826 0.0666 19733TIP3 OH230097 10.991 9.838 15.053 0.3627 -0.4583 -0.4665 19733TIP3 H130098 10.900 9.811 15.053 0.3898 -0.5595 0.0940 19733TIP3 H230099 11.034 9.778 15.114 0.4291 0.7974 0.7836 19734TIP3 OH230100 9.769 4.044 5.405 0.1312 0.5461 0.4607 19734TIP3 H130101 9.720 3.980 5.458 -0.6342 0.4635 -0.3143 19734TIP3 H230102 9.754 4.128 5.449 1.0642 0.2306 1.4335 19735TIP3 OH230103 6.880 12.052 11.810 0.4711 -0.4574 -0.3205 19735TIP3 H130104 6.960 12.096 11.836 -0.0711 -0.9509 2.5287 19735TIP3 H230105 6.903 12.005 11.730 2.2426 1.4844 -1.0190 19736TIP3 OH230106 7.945 4.117 9.599 -0.4650 0.1514 0.2993 19736TIP3 H130107 7.890 4.115 9.677 -0.6747 2.2113 0.2551 19736TIP3 H230108 7.883 4.111 9.526 -0.5193 0.9201 0.2728 19737TIP3 OH230109 12.099 4.668 12.526 0.0498 -0.3042 0.4034 19737TIP3 H130110 12.034 4.694 12.591 -0.0082 -0.5651 0.4496 19737TIP3 H230111 0.027 4.747 12.511 -0.6933 0.0902 -0.1255 19738TIP3 OH230112 0.781 0.737 0.617 -0.1405 0.0286 0.2829 19738TIP3 H130113 0.725 0.814 0.625 -0.1863 0.2098 -1.4696 19738TIP3 H230114 0.762 0.701 0.530 1.2352 -0.8725 0.3102 19739TIP3 OH230115 9.318 5.942 11.467 -0.1693 0.1779 -0.4532 19739TIP3 H130116 9.324 5.897 11.383 -0.2845 -0.2773 -0.2214 19739TIP3 H230117 9.293 5.873 11.529 -1.1547 0.7146 -0.2342 19740TIP3 OH230118 11.476 3.078 11.125 0.1798 0.2034 0.1458 19740TIP3 H130119 11.492 3.023 11.048 -3.8794 -0.6823 -0.3085 19740TIP3 H230120 11.488 3.019 11.199 -1.1030 -0.5041 -0.1768 19741TIP3 OH230121 3.835 8.732 0.903 0.2609 -0.4059 -0.0141 19741TIP3 H130122 3.799 8.644 0.908 -3.4155 0.9131 -0.2246 19741TIP3 H230123 3.895 8.730 0.828 -1.6178 -2.1846 -1.5641 19742TIP3 OH230124 5.212 7.768 12.762 -0.2065 -0.0249 -0.6963 19742TIP3 H130125 5.202 7.778 12.667 0.0145 -0.8616 -0.8156 19742TIP3 H230126 5.283 7.828 12.785 0.5841 -0.7263 -1.2564 19743TIP3 OH230127 10.346 9.571 9.933 -0.9078 0.1228 -0.7043 19743TIP3 H130128 10.255 9.547 9.954 0.2016 -2.8480 1.2876 19743TIP3 H230129 10.355 9.660 9.967 -2.5715 -0.2234 0.8362 19744TIP3 OH230130 4.767 10.334 9.867 0.4693 -0.2771 0.2853 19744TIP3 H130131 4.812 10.329 9.782 2.5401 -1.4788 1.3749 19744TIP3 H230132 4.701 10.265 9.863 -0.1162 0.3091 -0.6680 19745TIP3 OH230133 8.092 4.567 12.318 0.3953 0.8667 0.2009 19745TIP3 H130134 8.100 4.660 12.293 2.0960 0.5509 -0.6337 19745TIP3 H230135 8.182 4.542 12.341 -0.0555 -0.5659 0.4420 19746TIP3 OH230136 7.168 7.806 9.884 -0.5224 0.0755 0.1220 19746TIP3 H130137 7.080 7.771 9.871 -0.9752 0.4489 1.9644 19746TIP3 H230138 7.167 7.891 9.839 -1.0285 -0.0106 -0.0338 19747TIP3 OH230139 11.105 2.963 5.258 0.1945 -0.6835 -0.4486 19747TIP3 H130140 11.014 2.988 5.275 -0.2274 -1.8144 -0.9165 19747TIP3 H230141 11.098 2.877 5.217 1.5125 -1.0297 0.0277 19748TIP3 OH230142 4.334 5.679 2.670 0.8835 0.3711 0.6399 19748TIP3 H130143 4.301 5.628 2.744 -0.2335 -1.1471 -0.8720 19748TIP3 H230144 4.262 5.683 2.608 1.6958 1.8969 -0.2729 19749TIP3 OH230145 0.008 5.162 14.610 -0.4713 -0.0527 0.8404 19749TIP3 H130146 0.001 5.258 14.605 0.2086 -0.0581 -0.8092 19749TIP3 H230147 0.046 5.145 14.696 3.3921 1.4657 -0.3660 19750TIP3 OH230148 4.957 2.810 5.017 -0.2569 0.5949 -0.2318 19750TIP3 H130149 4.861 2.803 5.016 -0.2039 -1.1711 1.4579 19750TIP3 H230150 4.987 2.739 4.961 0.0685 0.0485 0.6169 19751TIP3 OH230151 9.593 6.210 10.964 0.1820 0.5903 0.5707 19751TIP3 H130152 9.506 6.250 10.960 -0.9482 -1.7957 -3.2058 19751TIP3 H230153 9.643 6.252 10.894 -0.2812 -2.5815 -1.8821 19752TIP3 OH230154 11.082 8.678 13.363 0.4601 -1.1128 -0.5110 19752TIP3 H130155 11.134 8.755 13.388 -1.5049 -0.0287 0.4423 19752TIP3 H230156 11.139 8.629 13.304 1.5213 1.4668 -1.7752 19753TIP3 OH230157 4.093 5.829 13.680 0.0257 -0.1288 0.2941 19753TIP3 H130158 4.172 5.857 13.726 1.5174 -1.1575 -1.5175 19753TIP3 H230159 4.091 5.734 13.690 0.4205 -0.3991 -1.6748 19754TIP3 OH230160 10.600 8.706 1.741 0.0154 0.2426 -0.1978 19754TIP3 H130161 10.682 8.692 1.694 1.3955 1.3844 1.7222 19754TIP3 H230162 10.601 8.640 1.811 -0.7911 0.1794 -0.2343 19755TIP3 OH230163 1.621 10.361 10.285 -0.7275 0.6967 0.6023 19755TIP3 H130164 1.652 10.280 10.325 1.4960 0.0089 -2.1985 19755TIP3 H230165 1.555 10.332 10.222 0.2990 0.9453 -0.6331 19756TIP3 OH230166 0.557 3.700 2.248 -0.1709 -0.8491 -0.2034 19756TIP3 H130167 0.501 3.623 2.259 0.0017 -1.2209 -1.7148 19756TIP3 H230168 0.612 3.701 2.327 -1.8328 -0.8365 1.0031 19757TIP3 OH230169 1.004 11.391 11.620 0.0040 -0.8197 -0.1492 19757TIP3 H130170 0.915 11.387 11.587 -0.2631 -2.6832 0.6187 19757TIP3 H230171 0.996 11.429 11.708 0.0919 -0.1695 -0.4199 19758TIP3 OH230172 1.944 2.842 0.213 -0.4552 0.7512 0.0427 19758TIP3 H130173 1.954 2.761 0.264 2.2149 0.8815 -0.1202 19758TIP3 H230174 1.913 2.812 0.128 2.5941 -0.4879 -0.7633 19759TIP3 OH230175 3.362 4.770 13.655 0.3828 -0.1235 -0.2407 19759TIP3 H130176 3.371 4.856 13.614 0.9758 0.2678 0.6742 19759TIP3 H230177 3.451 4.748 13.683 0.2959 -1.1901 -0.7491 19760TIP3 OH230178 5.299 11.406 3.964 0.3013 0.4253 -0.1516 19760TIP3 H130179 5.299 11.488 3.915 1.1033 -0.6255 -1.9972 19760TIP3 H230180 5.223 11.359 3.931 -0.8677 0.8459 1.7636 19761TIP3 OH230181 4.403 9.819 11.610 0.5225 -0.3289 0.3056 19761TIP3 H130182 4.471 9.799 11.674 0.0437 1.1818 1.3244 19761TIP3 H230183 4.373 9.906 11.633 -1.0535 -0.5495 -0.7725 19762TIP3 OH230184 10.570 5.760 0.423 -0.1450 -0.4052 0.5633 19762TIP3 H130185 10.606 5.803 0.345 -2.2261 0.7462 0.1459 19762TIP3 H230186 10.623 5.792 0.495 0.6281 0.0091 -0.1750 19763TIP3 OH230187 2.683 9.046 13.826 -0.1724 0.6820 -0.5288 19763TIP3 H130188 2.622 9.039 13.899 -0.1219 1.2962 -0.4253 19763TIP3 H230189 2.735 9.125 13.844 -0.8512 1.4432 -1.7394 19764TIP3 OH230190 3.696 7.632 13.496 0.2257 -0.2396 0.5369 19764TIP3 H130191 3.719 7.559 13.553 1.3902 -0.2063 0.1528 19764TIP3 H230192 3.629 7.680 13.544 -1.4039 -2.1520 0.3223 19765TIP3 OH230193 4.186 10.712 11.476 -0.6745 0.1143 0.8050 19765TIP3 H130194 4.112 10.729 11.535 -1.1831 -0.7238 0.4335 19765TIP3 H230195 4.175 10.776 11.405 -1.0082 0.0394 0.7860 19766TIP3 OH230196 4.880 11.123 3.347 0.2079 0.2429 -0.2377 19766TIP3 H130197 4.793 11.157 3.324 -0.1538 -0.9719 -0.7541 19766TIP3 H230198 4.871 11.096 3.438 0.2132 0.6101 -0.1244 19767TIP3 OH230199 8.712 9.958 10.000 -0.1109 -0.4088 -0.1816 19767TIP3 H130200 8.619 9.976 10.010 -0.4815 -1.3014 -1.6895 19767TIP3 H230201 8.728 9.965 9.905 1.3942 -0.0885 0.0697 19768TIP3 OH230202 5.670 4.334 4.854 -0.8214 -0.6052 0.4744 19768TIP3 H130203 5.705 4.253 4.891 -0.2597 0.3023 2.0692 19768TIP3 H230204 5.581 4.313 4.827 -0.5455 -1.8395 0.4858 19769TIP3 OH230205 0.963 11.414 11.273 0.4070 0.2023 -1.0444 19769TIP3 H130206 1.052 11.423 11.238 0.9100 3.0724 0.7095 19769TIP3 H230207 0.922 11.498 11.256 -2.0824 -1.0688 -1.8441 19770TIP3 OH230208 5.775 0.835 4.499 -0.6215 -0.2751 -0.3293 19770TIP3 H130209 5.756 0.896 4.428 -0.5030 0.3819 0.1930 19770TIP3 H230210 5.730 0.872 4.575 0.7388 0.0002 0.3556 19771TIP3 OH230211 2.699 5.751 12.003 0.8261 0.3395 0.5412 19771TIP3 H130212 2.664 5.688 12.066 -0.1275 -1.0568 -1.2799 19771TIP3 H230213 2.702 5.703 11.920 -1.3350 3.0630 -1.3254 19772TIP3 OH230214 5.576 9.013 1.196 -0.0405 0.3596 -0.1882 19772TIP3 H130215 5.523 8.994 1.274 -1.5147 -0.0815 -1.2511 19772TIP3 H230216 5.666 9.005 1.226 -0.5340 1.5144 1.7965 19773TIP3 OH230217 2.968 10.856 4.895 -0.0710 -0.5302 -0.2978 19773TIP3 H130218 3.062 10.849 4.878 0.1155 -1.7025 1.0735 19773TIP3 H230219 2.927 10.811 4.821 0.4649 -0.6222 -0.5443 19774TIP3 OH230220 10.322 4.261 11.972 -0.5924 0.0474 0.1542 19774TIP3 H130221 10.282 4.332 11.921 -3.2168 -0.0662 1.8303 19774TIP3 H230222 10.250 4.198 11.986 0.7090 -1.1950 1.7082 19775TIP3 OH230223 11.651 2.928 2.958 0.8528 -0.0869 0.2702 19775TIP3 H130224 11.666 2.951 2.866 1.1752 -2.5381 -0.3600 19775TIP3 H230225 11.668 3.009 3.006 0.7261 1.2500 -1.8067 19776TIP3 OH230226 5.496 9.224 3.749 0.1741 -0.1998 1.0049 19776TIP3 H130227 5.436 9.276 3.802 -0.2614 -0.8213 1.1363 19776TIP3 H230228 5.583 9.247 3.781 0.2053 2.2341 -0.5113 19777TIP3 OH230229 7.698 0.073 12.457 -0.0504 -0.0921 -0.5550 19777TIP3 H130230 7.724 0.072 12.364 2.7555 -2.3507 0.1031 19777TIP3 H230231 7.628 0.008 12.463 -0.0353 -0.1602 -1.0574 19778TIP3 OH230232 5.403 9.038 5.348 -0.3264 -0.5990 -0.2753 19778TIP3 H130233 5.400 9.017 5.254 -1.2867 1.2518 -0.7198 19778TIP3 H230234 5.464 9.111 5.354 -1.1682 0.0693 0.3489 19779TIP3 OH230235 3.520 9.148 0.808 0.0754 -0.0842 -0.3630 19779TIP3 H130236 3.540 9.241 0.798 1.3048 -0.3844 -0.9483 19779TIP3 H230237 3.563 9.123 0.891 -0.6149 -0.0419 0.0116 19780TIP3 OH230238 2.590 0.510 4.856 0.4415 0.2460 -0.0897 19780TIP3 H130239 2.562 0.554 4.776 0.1007 2.1726 1.0474 19780TIP3 H230240 2.681 0.484 4.839 0.4099 0.7311 -1.0428 19781TIP3 OH230241 8.479 12.048 5.318 0.2445 -0.1031 -0.3777 19781TIP3 H130242 8.499 11.955 5.312 0.2792 0.0169 -3.9738 19781TIP3 H230243 8.402 12.052 5.375 0.6390 -2.2266 0.3903 19782TIP3 OH230244 7.039 6.729 13.127 -0.2933 0.1214 -0.2845 19782TIP3 H130245 7.050 6.667 13.199 -0.6852 0.5787 0.1827 19782TIP3 H230246 7.073 6.812 13.162 0.1040 0.2060 -0.8517 19783TIP3 OH230247 0.287 8.257 15.421 -0.3633 -0.9406 -0.4338 19783TIP3 H130248 0.368 8.299 15.449 -1.6000 0.4978 1.2495 19783TIP3 H230249 0.302 8.236 15.329 2.2499 -1.6624 0.0698 19784TIP3 OH230250 7.728 11.060 12.936 0.2700 0.0435 1.0135 19784TIP3 H130251 7.784 11.103 12.872 -0.6932 -0.2387 -0.0594 19784TIP3 H230252 7.687 10.988 12.888 0.4010 -0.8925 2.2719 19785TIP3 OH230253 6.205 5.827 4.295 -0.1277 0.2099 0.5540 19785TIP3 H130254 6.224 5.739 4.261 -1.7297 -0.1978 0.6075 19785TIP3 H230255 6.217 5.885 4.220 2.3695 0.1808 0.8706 19786TIP3 OH230256 9.686 6.092 1.930 -0.5751 -0.2148 0.8679 19786TIP3 H130257 9.602 6.050 1.950 0.0008 -1.4204 0.8359 19786TIP3 H230258 9.721 6.042 1.856 -1.0250 1.9369 -0.9250 19787TIP3 OH230259 11.858 5.957 15.303 0.3133 0.0163 0.0587 19787TIP3 H130260 11.803 5.879 15.292 0.6570 -0.3301 0.6855 19787TIP3 H230261 11.852 6.003 15.220 1.5843 -1.6445 -1.0335 19788TIP3 OH230262 8.987 11.533 1.804 0.0851 0.1460 0.3730 19788TIP3 H130263 8.917 11.498 1.860 0.1465 -1.4849 -0.4953 19788TIP3 H230264 9.027 11.602 1.856 -2.0827 1.0600 0.9486 19789TIP3 OH230265 8.244 8.645 12.916 -0.2321 0.3102 0.1724 19789TIP3 H130266 8.215 8.613 13.001 -1.5162 0.1530 -0.2918 19789TIP3 H230267 8.337 8.624 12.912 -0.3451 -0.4551 1.1814 19790TIP3 OH230268 3.520 11.131 12.499 -0.1388 -0.3251 -0.1212 19790TIP3 H130269 3.561 11.207 12.542 -0.5365 0.1985 -0.6523 19790TIP3 H230270 3.427 11.142 12.515 -0.1461 -1.1308 0.4579 19791TIP3 OH230271 7.678 1.716 4.163 0.3126 0.2464 -0.7926 19791TIP3 H130272 7.632 1.789 4.121 0.5924 0.4450 -0.7547 19791TIP3 H230273 7.770 1.741 4.161 0.5310 -0.5687 -1.6939 19792TIP3 OH230274 9.315 3.612 1.494 0.0295 0.8459 0.2613 19792TIP3 H130275 9.281 3.701 1.488 -2.1108 0.2998 2.4783 19792TIP3 H230276 9.240 3.559 1.521 1.7460 -1.2219 1.3576 19793TIP3 OH230277 10.703 6.202 4.941 -0.0898 -0.9660 -0.5345 19793TIP3 H130278 10.776 6.181 4.999 0.8730 0.8206 -1.0120 19793TIP3 H230279 10.644 6.255 4.995 -0.8538 -2.0372 -0.2797 19794TIP3 OH230280 10.218 3.396 4.794 -0.1020 -0.4887 -0.2637 19794TIP3 H130281 10.283 3.364 4.732 -0.0266 -2.3662 0.7126 19794TIP3 H230282 10.252 3.372 4.880 -1.2469 0.0852 0.3796 19795TIP3 OH230283 1.918 7.300 13.036 0.6803 0.3712 -0.0827 19795TIP3 H130284 1.991 7.330 13.089 1.9333 -0.9825 -0.9708 19795TIP3 H230285 1.912 7.364 12.964 -0.5062 1.7473 1.1677 19796TIP3 OH230286 4.907 1.377 11.996 0.5273 0.1583 0.0502 19796TIP3 H130287 4.839 1.318 11.961 0.5520 -0.2077 0.5977 19796TIP3 H230288 4.880 1.464 11.968 -0.0116 -0.0176 -0.0011 19797TIP3 OH230289 0.634 9.028 10.409 -0.3048 0.1385 -0.0751 19797TIP3 H130290 0.591 8.983 10.482 -0.8459 -0.4751 -0.7626 19797TIP3 H230291 0.564 9.071 10.362 0.0047 0.2725 -0.4205 19798TIP3 OH230292 8.913 3.912 10.081 0.2265 -0.2884 -0.4827 19798TIP3 H130293 8.997 3.866 10.090 0.5788 0.6061 1.3807 19798TIP3 H230294 8.932 4.002 10.108 -1.3679 -0.1245 0.1942 19799TIP3 OH230295 7.161 10.885 11.542 -0.2608 0.4920 0.3686 19799TIP3 H130296 7.137 10.812 11.600 1.5298 -0.5023 -0.0692 19799TIP3 H230297 7.253 10.870 11.521 -0.8508 0.6702 -2.9258 19800TIP3 OH230298 9.048 3.584 2.422 0.4277 0.3240 0.4504 19800TIP3 H130299 8.953 3.572 2.423 0.1859 1.9649 -0.2338 19800TIP3 H230300 9.062 3.675 2.448 1.7154 0.5902 -1.0336 19801TIP3 OH230301 2.318 10.900 15.433 0.0617 -0.8637 0.1377 19801TIP3 H130302 2.362 10.920 15.351 -0.1575 -0.7993 0.0339 19801TIP3 H230303 2.225 10.900 15.411 -0.0283 -0.3747 0.4763 19802TIP3 OH230304 2.240 3.702 13.864 -0.3531 -0.1820 -0.3480 19802TIP3 H130305 2.307 3.770 13.875 -1.6701 1.0826 0.0839 19802TIP3 H230306 2.288 3.628 13.825 1.4128 0.4450 0.5209 19803TIP3 OH230307 5.517 0.434 9.633 0.2468 0.3538 0.2730 19803TIP3 H130308 5.481 0.416 9.547 0.5866 2.6281 -0.4065 19803TIP3 H230309 5.504 0.353 9.682 -1.9264 -0.2789 -1.2221 19804TIP3 OH230310 2.429 2.116 1.111 0.6545 0.3805 -0.1870 19804TIP3 H130311 2.405 2.065 1.188 0.8226 1.9106 0.9229 19804TIP3 H230312 2.346 2.139 1.070 0.5476 -0.1152 -0.2557 19805TIP3 OH230313 4.151 10.724 13.415 -0.1524 0.2428 0.0824 19805TIP3 H130314 4.119 10.662 13.480 -0.6743 -0.6077 -0.9498 19805TIP3 H230315 4.080 10.730 13.351 -0.0254 1.7617 0.0506 19806TIP3 OH230316 11.418 6.209 1.746 -0.2445 -0.4272 -0.1474 19806TIP3 H130317 11.337 6.258 1.727 1.2064 1.5313 -1.7263 19806TIP3 H230318 11.410 6.129 1.693 -1.5494 -0.7451 0.4805 19807TIP3 OH230319 10.592 6.502 3.632 0.4051 0.4666 0.0083 19807TIP3 H130320 10.585 6.594 3.657 -0.6315 0.3869 0.0685 19807TIP3 H230321 10.671 6.497 3.579 0.1874 1.5035 -0.4505 19808TIP3 OH230322 8.680 7.220 12.752 0.2745 -0.5535 0.8535 19808TIP3 H130323 8.657 7.227 12.660 -1.4354 1.3616 1.3613 19808TIP3 H230324 8.616 7.158 12.789 -0.0569 -0.0934 1.0546 19809TIP3 OH230325 1.597 5.153 10.479 -0.5648 -0.0798 0.1677 19809TIP3 H130326 1.666 5.193 10.532 -1.8731 1.4875 0.7476 19809TIP3 H230327 1.536 5.224 10.461 -1.4334 -1.1611 -1.3566 19810TIP3 OH230328 9.466 4.523 2.523 0.2200 -0.4317 0.4957 19810TIP3 H130329 9.466 4.587 2.452 0.8737 0.5115 1.3129 19810TIP3 H230330 9.539 4.550 2.579 -0.4315 -0.9992 1.6521 19811TIP3 OH230331 1.196 1.514 13.710 -0.0389 -0.1670 -0.2512 19811TIP3 H130332 1.109 1.504 13.749 -0.5127 0.3093 -1.1595 19811TIP3 H230333 1.202 1.608 13.690 0.1040 -0.4219 -1.4934 19812TIP3 OH230334 6.971 11.658 14.091 0.1552 0.6706 -0.7406 19812TIP3 H130335 7.008 11.637 14.005 1.3941 1.6165 -0.4600 19812TIP3 H230336 6.982 11.753 14.100 0.7429 0.4931 0.7745 19813TIP3 OH230337 3.564 8.270 2.239 0.5322 0.2990 -0.5366 19813TIP3 H130338 3.633 8.226 2.288 -1.7470 -1.1990 1.5341 19813TIP3 H230339 3.602 8.354 2.214 2.7085 0.0243 1.5152 19814TIP3 OH230340 11.882 7.766 0.081 0.3093 0.3613 0.0369 19814TIP3 H130341 11.882 7.823 0.158 0.4740 0.2712 0.1031 19814TIP3 H230342 11.905 7.679 0.115 -1.9268 -0.2093 0.2761 19815TIP3 OH230343 1.234 11.889 1.928 -0.6619 -0.5830 0.0126 19815TIP3 H130344 1.252 11.961 1.867 -0.4297 -1.7696 -1.3665 19815TIP3 H230345 1.147 11.908 1.962 0.1154 1.3001 1.0858 19816TIP3 OH230346 0.527 7.892 2.586 -0.0110 -0.2045 -0.1479 19816TIP3 H130347 0.592 7.952 2.624 2.1795 -1.2236 -2.0772 19816TIP3 H230348 0.545 7.808 2.627 -0.4300 -0.4099 -0.3774 19817TIP3 OH230349 1.178 8.572 0.793 -0.1194 0.6100 0.3681 19817TIP3 H130350 1.264 8.601 0.823 0.3670 -0.9840 0.5958 19817TIP3 H230351 1.176 8.594 0.700 0.9211 -0.1362 0.1506 19818TIP3 OH230352 7.361 5.994 14.180 -0.2391 -0.6231 -0.1790 19818TIP3 H130353 7.332 6.076 14.220 1.7542 -0.5933 1.3714 19818TIP3 H230354 7.372 5.933 14.254 3.0969 -0.7183 -0.5972 19819TIP3 OH230355 10.848 9.967 11.818 -0.1772 0.0539 0.1703 19819TIP3 H130356 10.790 10.021 11.764 -0.8563 -0.7854 0.0175 19819TIP3 H230357 10.790 9.900 11.854 0.7723 -1.0871 -0.3388 19820TIP3 OH230358 4.966 11.378 0.969 -0.0279 -0.3011 -0.1826 19820TIP3 H130359 4.902 11.448 0.982 1.6352 1.1533 0.4724 19820TIP3 H230360 4.964 11.361 0.875 -0.9795 0.0941 -0.2450 19821TIP3 OH230361 7.833 4.254 11.680 -0.0606 0.1247 0.3899 19821TIP3 H130362 7.863 4.172 11.720 1.4498 1.2488 1.6689 19821TIP3 H230363 7.823 4.232 11.587 1.9298 -1.1228 0.3941 19822TIP3 OH230364 2.849 4.000 1.300 -0.1379 0.1358 -0.1029 19822TIP3 H130365 2.764 3.960 1.321 0.5568 -1.1009 0.4672 19822TIP3 H230366 2.837 4.038 1.213 -0.9050 -1.1709 -0.5940 19823TIP3 OH230367 9.041 9.159 4.422 0.0167 -0.2233 -0.3346 19823TIP3 H130368 8.964 9.183 4.370 0.8559 -1.3236 -2.1756 19823TIP3 H230369 9.049 9.064 4.411 0.7465 -0.3555 1.1218 19824TIP3 OH230370 5.005 6.660 14.978 0.0873 0.4646 -0.1301 19824TIP3 H130371 4.960 6.616 14.907 -0.2938 0.3482 0.1784 19824TIP3 H230372 4.934 6.690 15.036 0.4347 -0.8597 1.0381 19825TIP3 OH230373 2.625 9.239 2.740 -0.1055 -0.0609 -0.1943 19825TIP3 H130374 2.573 9.203 2.668 -1.9074 0.6390 0.6875 19825TIP3 H230375 2.612 9.177 2.812 -0.7493 0.7531 0.4057 19826TIP3 OH230376 0.972 4.690 5.143 -0.2337 -0.4603 -0.4223 19826TIP3 H130377 1.015 4.605 5.136 -0.0368 -0.4568 0.5561 19826TIP3 H230378 0.989 4.733 5.059 -1.0565 -1.7081 -1.2590 19827TIP3 OH230379 11.114 9.312 11.306 -0.0825 -0.4643 0.2300 19827TIP3 H130380 11.071 9.372 11.366 0.7804 1.2759 -0.7981 19827TIP3 H230381 11.051 9.240 11.294 -1.3804 0.4848 1.1095 19828TIP3 OH230382 4.938 8.262 5.274 0.6166 0.0250 0.1343 19828TIP3 H130383 4.912 8.197 5.340 -0.0998 -0.1294 -0.2922 19828TIP3 H230384 4.872 8.254 5.205 1.6249 -0.1504 -0.8369 19829TIP3 OH230385 10.273 1.018 10.470 -0.2769 -0.0414 0.1266 19829TIP3 H130386 10.298 0.925 10.474 -1.1773 -0.2933 0.2787 19829TIP3 H230387 10.250 1.032 10.378 1.7932 0.5841 -0.3333 19830TIP3 OH230388 11.340 1.201 1.912 0.5152 -0.0841 -0.1516 19830TIP3 H130389 11.315 1.111 1.935 -0.8396 0.5430 0.9949 19830TIP3 H230390 11.258 1.249 1.909 1.3842 1.9146 2.9411 19831TIP3 OH230391 10.682 5.192 2.309 -0.4938 -0.0564 -0.0488 19831TIP3 H130392 10.666 5.273 2.358 -1.6182 -0.8439 0.9296 19831TIP3 H230393 10.601 5.141 2.320 -0.3495 -0.7316 -1.8195 19832TIP3 OH230394 11.896 8.700 1.983 0.7602 -0.6312 -0.2989 19832TIP3 H130395 11.917 8.758 2.057 -0.0546 -0.5363 -0.1354 19832TIP3 H230396 11.802 8.711 1.970 0.6725 -1.6062 -0.5394 19833TIP3 OH230397 4.958 0.148 4.923 0.1494 -0.2751 0.2919 19833TIP3 H130398 5.012 0.224 4.900 1.5543 -0.6564 2.1149 19833TIP3 H230399 4.922 0.118 4.839 0.1531 1.9312 -0.5668 19834TIP3 OH230400 3.495 6.796 0.453 -0.4381 -0.1548 -0.9376 19834TIP3 H130401 3.494 6.823 0.361 -2.1149 1.2070 -0.5710 19834TIP3 H230402 3.468 6.704 0.451 -1.8237 0.2327 -1.7475 19835TIP3 OH230403 3.652 3.536 1.537 0.1592 0.1472 -0.1298 19835TIP3 H130404 3.574 3.531 1.591 0.3681 -0.0169 0.1618 19835TIP3 H230405 3.637 3.610 1.479 -0.4443 -0.2137 -0.4487 19836TIP3 OH230406 2.577 3.235 15.266 0.2737 0.1941 -0.1976 19836TIP3 H130407 2.604 3.168 15.203 1.2594 0.3001 0.0970 19836TIP3 H230408 2.530 3.300 15.214 0.0939 -0.2779 -0.6321 19837TIP3 OH230409 6.312 1.081 3.524 0.5061 -0.0583 0.4807 19837TIP3 H130410 6.318 1.177 3.528 0.3638 -0.0244 0.0226 19837TIP3 H230411 6.403 1.052 3.519 0.5249 0.1139 -0.3746 19838TIP3 OH230412 10.410 1.643 3.903 0.1846 -0.3144 0.2171 19838TIP3 H130413 10.423 1.554 3.938 0.5779 -0.1025 0.6196 19838TIP3 H230414 10.400 1.630 3.809 -2.4043 -1.0699 0.4984 19839TIP3 OH230415 6.993 0.724 1.501 0.0585 -0.5313 0.2858 19839TIP3 H130416 6.998 0.742 1.407 -0.3137 1.4731 0.5998 19839TIP3 H230417 7.058 0.655 1.516 0.1919 -0.8234 -1.4069 19840TIP3 OH230418 6.783 8.240 1.865 -0.4029 0.3364 -0.3375 19840TIP3 H130419 6.854 8.195 1.818 -1.3056 -2.7136 1.0115 19840TIP3 H230420 6.715 8.253 1.799 0.5281 1.3619 -1.1402 19841TIP3 OH230421 3.389 3.139 14.322 0.2968 0.7310 -0.3096 19841TIP3 H130422 3.326 3.069 14.306 0.2220 0.6905 0.1594 19841TIP3 H230423 3.410 3.173 14.235 -0.7214 1.0523 -0.4471 19842TIP3 OH230424 2.475 2.350 2.591 -0.0476 0.2968 -0.5842 19842TIP3 H130425 2.454 2.287 2.522 -2.3136 1.3199 -0.9067 19842TIP3 H230426 2.477 2.298 2.671 0.8449 -0.5980 -1.1567 19843TIP3 OH230427 11.334 5.129 0.530 0.0005 0.1029 1.1808 19843TIP3 H130428 11.249 5.096 0.500 -0.2048 0.2981 1.5394 19843TIP3 H230429 11.361 5.192 0.463 0.3248 -0.6816 0.5708 19844TIP3 OH230430 6.497 11.669 14.886 0.0162 -0.2315 -0.1862 19844TIP3 H130431 6.455 11.672 14.972 1.0872 1.2236 0.3132 19844TIP3 H230432 6.590 11.659 14.904 0.1798 -0.6898 -1.2084 19845TIP3 OH230433 4.663 1.065 11.034 -0.0527 -0.0394 0.2703 19845TIP3 H130434 4.719 1.135 11.001 -1.3579 0.2694 -1.4078 19845TIP3 H230435 4.577 1.106 11.045 -0.5033 -1.0442 0.5959 19846TIP3 OH230436 7.087 4.015 12.537 0.0859 0.4290 0.3864 19846TIP3 H130437 7.059 3.924 12.530 0.3098 0.4544 -1.7772 19846TIP3 H230438 7.141 4.019 12.615 0.7264 -1.4892 0.0792 19847TIP3 OH230439 2.801 4.277 14.300 -0.3427 -0.3262 0.0070 19847TIP3 H130440 2.734 4.284 14.367 -1.4344 -3.1423 -0.6658 19847TIP3 H230441 2.877 4.322 14.338 -1.5438 0.0168 2.1860 19848TIP3 OH230442 6.766 1.224 3.525 -0.0989 0.6400 -0.6639 19848TIP3 H130443 6.828 1.153 3.509 -0.2611 0.2306 0.4271 19848TIP3 H230444 6.741 1.214 3.617 -2.3716 0.3381 -1.2687 19849TIP3 OH230445 7.362 9.188 10.148 -0.3855 -0.4828 0.5220 19849TIP3 H130446 7.339 9.245 10.075 -0.9834 1.5219 2.1788 19849TIP3 H230447 7.431 9.236 10.195 -1.0990 -0.9612 2.1286 19850TIP3 OH230448 7.250 10.637 9.585 -0.5720 -0.1337 -0.1968 19850TIP3 H130449 7.167 10.678 9.609 -0.6082 0.4026 -1.1714 19850TIP3 H230450 7.276 10.682 9.504 0.9628 0.0956 0.4055 19851TIP3 OH230451 4.578 1.279 12.964 -0.2143 -0.1132 -0.2389 19851TIP3 H130452 4.563 1.357 13.016 -0.0414 -0.4812 0.3719 19851TIP3 H230453 4.497 1.228 12.973 0.7621 -1.4245 1.8840 19852TIP3 OH230454 3.997 9.121 6.030 0.1249 -0.1637 0.7487 19852TIP3 H130455 3.941 9.169 6.090 -0.7832 -0.1128 -0.1075 19852TIP3 H230456 4.003 9.178 5.953 0.7549 -0.5023 0.5373 19853TIP3 OH230457 0.441 3.713 10.550 -0.0083 0.0004 0.4018 19853TIP3 H130458 0.413 3.804 10.557 -2.1110 -0.7171 3.3091 19853TIP3 H230459 0.471 3.691 10.638 0.4763 -2.1227 -0.2356 19854TIP3 OH230460 0.924 4.690 3.150 0.3026 0.2202 -0.1741 19854TIP3 H130461 0.852 4.732 3.104 0.8002 0.5012 -0.7057 19854TIP3 H230462 0.996 4.753 3.145 0.4479 0.1382 0.7454 19855TIP3 OH230463 10.963 1.225 1.170 0.2407 0.2201 1.4322 19855TIP3 H130464 11.028 1.213 1.101 -0.5868 -1.3488 0.8595 19855TIP3 H230465 11.011 1.266 1.242 1.9071 -0.9912 1.0822 19856TIP3 OH230466 7.400 8.613 0.495 -0.3971 0.2472 -0.4375 19856TIP3 H130467 7.345 8.680 0.535 -0.4246 0.2769 -0.5251 19856TIP3 H230468 7.473 8.603 0.557 -0.1286 0.7253 -0.6751 19857TIP3 OH230469 11.145 11.188 3.224 -0.7916 -0.1749 -0.6342 19857TIP3 H130470 11.091 11.160 3.298 2.4592 -0.8260 1.6932 19857TIP3 H230471 11.116 11.132 3.152 -2.1260 -1.5717 0.8939 19858TIP3 OH230472 6.796 3.495 12.049 -0.4031 0.2810 -0.4848 19858TIP3 H130473 6.891 3.507 12.048 -0.2688 -0.5993 0.2698 19858TIP3 H230474 6.762 3.577 12.084 0.0210 0.8889 -1.4664 19859TIP3 OH230475 4.299 8.254 12.851 0.6384 -0.3520 -0.2204 19859TIP3 H130476 4.221 8.277 12.800 -1.0775 -2.0648 1.4556 19859TIP3 H230477 4.283 8.292 12.937 2.0387 -0.1358 -0.0276 19860TIP3 OH230478 0.608 4.795 10.723 -0.1598 -0.1351 0.4404 19860TIP3 H130479 0.544 4.837 10.666 0.8855 -1.0323 -1.5096 19860TIP3 H230480 0.580 4.703 10.727 -0.5319 0.0136 1.8911 19861TIP3 OH230481 5.927 4.677 9.395 0.1817 -0.3033 -0.1249 19861TIP3 H130482 5.936 4.590 9.433 3.3846 -0.1279 -0.2559 19861TIP3 H230483 5.963 4.669 9.307 -0.1487 0.9936 -0.4003 19862TIP3 OH230484 5.515 6.283 11.300 -0.4035 0.7497 0.2542 19862TIP3 H130485 5.489 6.235 11.379 0.1437 0.6704 0.3935 19862TIP3 H230486 5.502 6.221 11.229 -1.6016 1.0628 0.1841 19863TIP3 OH230487 8.344 0.811 10.776 0.2251 0.6394 -0.5457 19863TIP3 H130488 8.316 0.880 10.836 1.0474 0.9127 -0.4661 19863TIP3 H230489 8.362 0.736 10.833 -2.2531 -0.2290 -0.7587 19864TIP3 OH230490 1.650 3.545 2.758 -0.5531 -0.4970 -0.4998 19864TIP3 H130491 1.568 3.590 2.736 -0.5070 1.3249 2.5289 19864TIP3 H230492 1.622 3.463 2.798 -0.7859 -0.8933 -1.4378 19865TIP3 OH230493 5.359 11.217 5.255 -0.5339 0.0085 -0.4764 19865TIP3 H130494 5.337 11.178 5.339 -0.8990 -0.5591 -0.8232 19865TIP3 H230495 5.361 11.311 5.271 -0.0714 -0.1256 0.2788 19866TIP3 OH230496 7.497 1.478 2.917 0.3040 0.4636 0.6377 19866TIP3 H130497 7.491 1.472 3.012 -0.7139 -2.5903 0.4640 19866TIP3 H230498 7.407 1.497 2.888 0.3326 -0.0234 0.2194 19867TIP3 OH230499 11.429 5.993 13.597 0.2329 0.1645 0.8232 19867TIP3 H130500 11.383 6.038 13.526 -0.1115 0.4270 1.2062 19867TIP3 H230501 11.522 6.002 13.575 0.1271 0.1212 0.3371 19868TIP3 OH230502 11.720 9.910 14.374 -0.3271 -0.0005 0.3284 19868TIP3 H130503 11.802 9.893 14.328 0.3476 1.1262 1.0503 19868TIP3 H230504 11.660 9.940 14.306 -0.1875 -0.9248 -0.2206 19869TIP3 OH230505 11.580 1.545 2.630 -0.3699 -0.5420 -0.2719 19869TIP3 H130506 11.671 1.574 2.640 0.3434 -3.0502 1.2526 19869TIP3 H230507 11.538 1.570 2.712 -1.3149 1.2214 -1.2364 19870TIP3 OH230508 7.145 2.933 12.679 -0.0228 -0.6002 -0.0342 19870TIP3 H130509 7.203 2.857 12.689 -1.3192 -1.4978 1.1970 19870TIP3 H230510 7.169 2.992 12.751 0.1938 -0.4073 -0.2674 19871TIP3 OH230511 9.677 0.546 10.122 0.2790 0.2439 -0.2285 19871TIP3 H130512 9.620 0.481 10.163 0.1899 -0.2523 -1.1286 19871TIP3 H230513 9.724 0.586 10.196 0.1982 -0.7088 0.3542 19872TIP3 OH230514 3.262 2.894 11.238 0.0056 0.2648 -0.2679 19872TIP3 H130515 3.234 2.890 11.146 0.6340 -0.4553 -0.4350 19872TIP3 H230516 3.324 2.822 11.247 -2.4922 -1.8443 1.5830 19873TIP3 OH230517 6.019 5.562 14.497 -0.6342 0.3177 -0.0865 19873TIP3 H130518 5.996 5.642 14.543 -1.2990 0.6407 -0.9471 19873TIP3 H230519 5.947 5.548 14.435 -0.2631 -0.6484 -0.3264 19874TIP3 OH230520 7.420 9.587 1.508 -0.3360 0.1687 -0.2375 19874TIP3 H130521 7.326 9.584 1.525 -0.1722 -0.8786 0.6008 19874TIP3 H230522 7.452 9.502 1.538 0.8537 0.4475 -0.6831 19875TIP3 OH230523 4.888 8.599 14.702 -0.2327 -0.4836 0.2624 19875TIP3 H130524 4.813 8.540 14.698 -0.0384 -0.6534 -1.3888 19875TIP3 H230525 4.957 8.554 14.655 -0.1808 1.1547 -1.3333 19876TIP3 OH230526 10.699 11.270 11.697 -0.0662 -0.2986 0.0438 19876TIP3 H130527 10.707 11.306 11.786 -0.3516 0.0259 -0.0609 19876TIP3 H230528 10.607 11.281 11.675 -0.3557 -1.8662 0.3350 19877TIP3 OH230529 7.723 8.866 12.034 0.1562 -0.1286 0.3520 19877TIP3 H130530 7.752 8.915 11.957 0.8749 1.7780 1.7531 19877TIP3 H230531 7.627 8.872 12.031 0.0919 -1.3384 -1.1333 19878TIP3 OH230532 10.144 8.370 4.306 0.3386 0.5368 -0.0193 19878TIP3 H130533 10.207 8.298 4.312 2.0122 1.9366 -0.3059 19878TIP3 H230534 10.148 8.413 4.392 1.6322 2.0907 -0.8062 19879TIP3 OH230535 2.337 6.151 1.677 -0.1995 0.2355 0.3797 19879TIP3 H130536 2.384 6.204 1.612 1.3472 0.5158 1.6762 19879TIP3 H230537 2.400 6.086 1.705 -0.3660 0.9469 2.5760 19880TIP3 OH230538 9.223 10.605 3.027 0.3826 0.0525 0.3000 19880TIP3 H130539 9.223 10.523 2.979 0.8265 0.6496 -0.7478 19880TIP3 H230540 9.153 10.657 2.987 0.2666 0.2858 0.7939 19881TIP3 OH230541 5.775 0.684 10.543 0.6413 0.0055 0.1940 19881TIP3 H130542 5.802 0.730 10.622 -0.4627 -0.8882 1.1239 19881TIP3 H230543 5.800 0.742 10.471 -0.7188 2.0978 1.3104 19882TIP3 OH230544 3.462 10.358 10.399 -0.1094 0.3485 0.5342 19882TIP3 H130545 3.495 10.298 10.332 -1.3628 -2.3904 2.1992 19882TIP3 H230546 3.374 10.381 10.370 0.0448 0.6952 0.3337 19883TIP3 OH230547 8.909 4.817 10.087 -0.0333 0.1116 -0.1242 19883TIP3 H130548 8.949 4.867 10.158 0.2272 -0.4184 0.1024 19883TIP3 H230549 8.851 4.754 10.131 0.4483 -0.5016 -0.3603 19884TIP3 OH230550 1.628 8.676 5.402 -0.0856 -0.5975 -0.2868 19884TIP3 H130551 1.572 8.696 5.477 0.5470 -1.8298 0.5553 19884TIP3 H230552 1.718 8.682 5.436 0.1978 -1.7659 -0.7570 19885TIP3 OH230553 0.984 10.458 2.930 0.4559 0.5462 0.4888 19885TIP3 H130554 0.944 10.394 2.870 1.5403 0.7824 -0.5293 19885TIP3 H230555 0.911 10.512 2.959 -0.3171 -0.4802 0.5211 19886TIP3 OH230556 11.589 1.665 0.797 0.8270 0.0356 0.6641 19886TIP3 H130557 11.629 1.740 0.754 -0.9810 1.0952 0.7156 19886TIP3 H230558 11.618 1.671 0.888 1.3531 0.1807 0.4891 19887TIP3 OH230559 4.500 6.750 4.065 -0.3752 0.4937 -0.1771 19887TIP3 H130560 4.478 6.675 4.010 -1.9931 1.2166 -0.5925 19887TIP3 H230561 4.481 6.721 4.154 4.3016 -1.4352 0.4596 19888TIP3 OH230562 10.547 3.087 0.713 -0.7184 -0.1769 0.5277 19888TIP3 H130563 10.633 3.128 0.712 -0.9222 0.3814 2.1965 19888TIP3 H230564 10.485 3.159 0.723 -1.4009 -0.5626 -0.7599 19889TIP3 OH230565 6.303 11.067 12.674 0.3394 0.0991 -0.4011 19889TIP3 H130566 6.357 11.136 12.711 -1.3839 1.6348 -0.5827 19889TIP3 H230567 6.231 11.057 12.736 -0.3825 -0.2620 -1.2696 19890TIP3 OH230568 10.568 6.172 11.214 0.5665 0.0412 0.1143 19890TIP3 H130569 10.643 6.145 11.266 1.1166 1.3527 0.0266 19890TIP3 H230570 10.604 6.190 11.127 -0.1072 -0.7258 -0.3467 19891TIP3 OH230571 9.138 10.668 5.362 -0.4582 -0.7256 0.3631 19891TIP3 H130572 9.057 10.718 5.349 -1.7142 -3.0750 -1.9404 19891TIP3 H230573 9.108 10.583 5.395 1.1228 -1.4982 -0.0960 19892TIP3 OH230574 8.721 9.401 2.598 -0.0057 0.1505 0.1292 19892TIP3 H130575 8.680 9.374 2.516 0.5450 -0.0607 -0.0830 19892TIP3 H230576 8.802 9.445 2.571 0.8587 -1.1095 0.5850 19893TIP3 OH230577 7.047 5.633 13.324 0.1957 -0.0198 -0.3345 19893TIP3 H130578 7.090 5.549 13.341 -1.8999 -0.5513 3.4611 19893TIP3 H230579 7.101 5.696 13.372 -1.0543 -0.1181 1.2816 19894TIP3 OH230580 2.216 6.427 2.172 0.0957 -0.1535 0.1197 19894TIP3 H130581 2.249 6.407 2.084 2.4262 -1.0688 1.1180 19894TIP3 H230582 2.276 6.494 2.205 -1.4798 1.0686 0.6212 19895TIP3 OH230583 0.756 1.611 14.943 -0.4440 -0.2371 -0.4683 19895TIP3 H130584 0.741 1.693 14.897 -2.9346 -0.5844 -0.4145 19895TIP3 H230585 0.729 1.629 15.034 1.5555 -0.3913 0.1969 19896TIP3 OH230586 4.155 9.861 1.610 0.0929 0.2918 -0.1635 19896TIP3 H130587 4.085 9.897 1.556 0.2772 0.4558 -0.2966 19896TIP3 H230588 4.198 9.796 1.554 -0.8854 -0.8937 0.4299 19897TIP3 OH230589 1.770 0.945 0.957 -0.5118 0.0377 -0.5564 19897TIP3 H130590 1.808 1.015 0.904 0.3121 0.3024 0.3522 19897TIP3 H230591 1.846 0.897 0.992 -1.0032 0.2698 0.8878 19898TIP3 OH230592 0.933 2.442 13.386 0.3064 -0.1855 0.0937 19898TIP3 H130593 0.977 2.518 13.424 2.5569 -1.8529 1.0235 19898TIP3 H230594 0.888 2.401 13.460 -0.3883 -0.1464 -0.2895 19899TIP3 OH230595 0.450 2.296 12.032 0.6995 -0.2134 -0.0593 19899TIP3 H130596 0.445 2.270 12.124 0.1123 -1.2112 -0.3543 19899TIP3 H230597 0.517 2.238 11.995 1.2265 0.4599 -0.1849 19900TIP3 OH230598 6.950 11.874 9.723 0.1380 0.7223 -0.1500 19900TIP3 H130599 6.918 11.923 9.647 1.0142 0.8845 -0.4184 19900TIP3 H230600 7.012 11.811 9.687 -1.0454 -0.6710 0.1828 19901TIP3 OH230601 7.545 9.384 11.607 0.0964 -0.3361 0.6143 19901TIP3 H130602 7.475 9.432 11.562 0.3298 -2.2791 -2.0724 19901TIP3 H230603 7.499 9.315 11.655 0.0570 -0.5304 0.2986 19902TIP3 OH230604 0.666 8.461 13.202 -0.6106 0.4183 -0.1812 19902TIP3 H130605 0.599 8.404 13.240 -1.0315 0.5467 -0.7126 19902TIP3 H230606 0.728 8.401 13.161 0.1586 0.2491 1.1600 19903TIP3 OH230607 5.687 5.320 14.110 0.3603 0.0050 0.0615 19903TIP3 H130608 5.667 5.317 14.203 2.0261 1.0642 0.4910 19903TIP3 H230609 5.655 5.405 14.081 1.9162 0.6559 0.2035 19904TIP3 OH230610 5.861 4.244 4.516 0.5046 -0.2256 -0.3657 19904TIP3 H130611 5.878 4.338 4.515 0.1870 -0.1664 -0.2679 19904TIP3 H230612 5.853 4.222 4.609 -2.3548 0.1976 -0.4283 19905TIP3 OH230613 8.995 1.063 15.325 0.8465 -0.6936 -0.0793 19905TIP3 H130614 9.002 1.118 15.246 1.7393 -1.5394 -0.6111 19905TIP3 H230615 9.039 0.982 15.301 -1.1983 -1.9917 0.4019 19906TIP3 OH230616 9.542 2.380 13.856 0.3880 0.3367 -0.5236 19906TIP3 H130617 9.471 2.318 13.848 0.2074 0.4503 0.1727 19906TIP3 H230618 9.502 2.458 13.895 1.2252 -0.2269 1.5921 19907TIP3 OH230619 3.580 10.110 14.645 -0.1285 -0.1306 0.4022 19907TIP3 H130620 3.494 10.099 14.686 -0.0383 0.4012 0.7571 19907TIP3 H230621 3.617 10.188 14.688 -0.8712 1.7581 -2.1077 19908TIP3 OH230622 9.921 1.511 12.324 0.6148 0.3052 0.5245 19908TIP3 H130623 9.864 1.524 12.248 -0.5420 -2.3198 0.8194 19908TIP3 H230624 9.929 1.416 12.332 4.7110 0.5110 0.8461 19909TIP3 OH230625 6.335 5.747 13.761 0.4296 -0.1502 0.4113 19909TIP3 H130626 6.413 5.696 13.784 0.3815 -1.0141 -1.2266 19909TIP3 H230627 6.324 5.734 13.667 -1.0620 0.8613 0.4081 19910TIP3 OH230628 8.697 8.190 11.735 0.0612 0.2799 0.2940 19910TIP3 H130629 8.617 8.149 11.702 0.6282 -1.8467 1.3505 19910TIP3 H230630 8.765 8.163 11.674 0.2577 0.5453 0.3966 19911TIP3 OH230631 3.940 9.536 1.593 0.3976 -0.6977 0.3238 19911TIP3 H130632 3.909 9.464 1.538 -0.3114 -0.8381 0.8870 19911TIP3 H230633 4.009 9.577 1.542 -1.2225 0.0989 -1.3433 19912TIP3 OH230634 2.015 1.923 1.257 -0.3020 -0.1789 -0.4791 19912TIP3 H130635 2.103 1.936 1.222 -0.0412 1.4782 0.6624 19912TIP3 H230636 2.021 1.842 1.307 0.0506 -1.0649 -1.8880 19913TIP3 OH230637 2.242 3.769 4.712 -0.2720 -0.6978 -0.5136 19913TIP3 H130638 2.156 3.812 4.714 -0.4508 -1.0863 1.1880 19913TIP3 H230639 2.242 3.722 4.628 -1.5681 -0.3944 -0.7176 19914TIP3 OH230640 1.821 3.798 13.506 -0.0046 0.1562 -0.0798 19914TIP3 H130641 1.886 3.729 13.519 -0.2909 -0.4293 -1.4848 19914TIP3 H230642 1.869 3.880 13.515 1.0906 -0.2683 -1.7143 19915TIP3 OH230643 8.567 2.727 12.179 0.1104 -0.3020 0.2078 19915TIP3 H130644 8.645 2.771 12.144 -0.7759 1.0837 -0.1290 19915TIP3 H230645 8.572 2.638 12.145 1.5168 -0.2240 0.1514 19916TIP3 OH230646 11.815 6.095 10.943 -0.1039 0.4532 -0.0008 19916TIP3 H130647 11.817 6.110 11.037 -2.5367 0.4056 0.1255 19916TIP3 H230648 11.736 6.043 10.928 1.0165 -0.8625 -1.9244 19917TIP3 OH230649 2.807 3.554 2.105 0.7017 0.0830 0.0964 19917TIP3 H130650 2.763 3.484 2.154 -1.5584 1.6715 0.4981 19917TIP3 H230651 2.790 3.633 2.156 1.9330 1.1661 -1.1000 19918TIP3 OH230652 9.584 1.221 14.512 0.6331 -0.0672 -0.1324 19918TIP3 H130653 9.514 1.287 14.518 -0.4815 -1.2157 0.0810 19918TIP3 H230654 9.540 1.139 14.536 1.9877 -0.8811 -0.3792 19919TIP3 OH230655 0.562 3.767 11.144 0.1011 -0.1856 0.3534 19919TIP3 H130656 0.652 3.789 11.168 0.1111 0.2241 -0.0461 19919TIP3 H230657 0.553 3.675 11.169 1.0981 -0.6719 -0.9178 19920TIP3 OH230658 7.944 8.572 13.148 0.0237 -0.3329 0.1570 19920TIP3 H130659 7.939 8.667 13.140 -0.0360 -0.3742 -0.3118 19920TIP3 H230660 8.037 8.554 13.164 -0.0135 -0.1752 0.5652 19921TIP3 OH230661 11.578 4.617 0.769 -0.2249 -0.2504 0.1722 19921TIP3 H130662 11.664 4.636 0.733 -0.5237 -0.7810 -0.8610 19921TIP3 H230663 11.522 4.604 0.692 -1.0852 -0.5295 0.8254 19922TIP3 OH230664 9.942 8.936 13.943 0.4746 -0.5019 0.4456 19922TIP3 H130665 9.869 8.906 13.887 0.9184 -0.4719 -0.1595 19922TIP3 H230666 9.920 8.903 14.030 0.7803 -2.3483 -0.1198 19923TIP3 OH230667 11.372 4.072 15.167 -0.3682 0.3865 0.3161 19923TIP3 H130668 11.467 4.076 15.154 -0.0904 -0.2762 1.9261 19923TIP3 H230669 11.342 4.162 15.155 0.0289 0.2036 -2.8606 19924TIP3 OH230670 6.363 4.953 3.626 -0.5376 0.1903 -0.1990 19924TIP3 H130671 6.304 5.021 3.660 -0.2635 0.2523 0.1649 19924TIP3 H230672 6.437 4.953 3.687 0.5043 1.0615 -1.4001 19925TIP3 OH230673 10.414 6.149 5.209 -0.1419 -0.2098 0.5633 19925TIP3 H130674 10.334 6.185 5.247 1.0816 0.6653 2.4286 19925TIP3 H230675 10.410 6.175 5.117 -3.1651 -2.3399 -0.0574 19926TIP3 OH230676 8.641 10.572 11.417 -0.0949 0.0622 0.0271 19926TIP3 H130677 8.674 10.524 11.341 1.6377 -1.5306 1.6745 19926TIP3 H230678 8.692 10.653 11.418 -1.9720 1.3745 -1.9074 19927TIP3 OH230679 11.899 3.319 10.293 0.1535 -0.4871 0.1113 19927TIP3 H130680 11.969 3.358 10.346 -0.6825 0.3698 0.6229 19927TIP3 H230681 11.827 3.306 10.355 -1.2824 1.6469 -1.0074 19928TIP3 OH230682 8.051 3.657 9.621 -0.3058 1.1479 -0.2826 19928TIP3 H130683 8.128 3.694 9.578 0.1994 0.6224 0.1437 19928TIP3 H230684 8.008 3.606 9.554 2.2458 -2.4073 0.4829 19929TIP3 OH230685 4.358 6.675 15.300 0.2220 -0.6038 0.0566 19929TIP3 H130686 4.304 6.753 15.284 1.4465 0.6624 1.7115 19929TIP3 H230687 4.296 6.609 15.331 -1.0990 -0.8994 -2.8680 19930TIP3 OH230688 7.810 10.242 14.981 0.4647 -0.4338 -0.1744 19930TIP3 H130689 7.850 10.173 14.929 0.8755 -0.8137 0.6249 19930TIP3 H230690 7.884 10.294 15.012 0.2467 -0.3957 0.2836 19931TIP3 OH230691 10.456 7.630 15.176 0.2341 -0.4238 -0.3799 19931TIP3 H130692 10.432 7.540 15.157 0.4595 -1.0578 1.9905 19931TIP3 H230693 10.545 7.640 15.143 0.4057 -1.2569 -0.1789 19932TIP3 OH230694 4.467 1.734 10.695 -0.1331 -0.0466 0.6868 19932TIP3 H130695 4.480 1.767 10.783 2.2258 -0.0163 0.4062 19932TIP3 H230696 4.489 1.808 10.638 -2.6009 0.2492 0.0229 19933TIP3 OH230697 0.357 12.055 10.691 -0.2903 -0.2174 -0.4247 19933TIP3 H130698 0.370 12.024 10.781 0.2273 -0.4502 -0.5743 19933TIP3 H230699 0.314 11.983 10.646 1.0354 -0.8023 -0.8077 19934TIP3 OH230700 0.299 7.657 4.305 0.1716 -0.7322 -0.5733 19934TIP3 H130701 0.356 7.733 4.294 -1.0092 0.0122 -2.0081 19934TIP3 H230702 0.218 7.692 4.341 -0.8443 -1.0492 -2.4051 19935TIP3 OH230703 9.518 3.654 14.030 0.3675 -0.1896 0.0255 19935TIP3 H130704 9.508 3.625 14.120 1.5357 0.0135 0.2423 19935TIP3 H230705 9.612 3.645 14.012 0.0511 -0.9594 -1.4289 19936TIP3 OH230706 3.513 11.905 0.347 -0.3671 0.3234 0.7821 19936TIP3 H130707 3.497 11.997 0.329 1.1849 0.1172 -2.2168 19936TIP3 H230708 3.590 11.905 0.405 0.7384 0.9262 -0.6380 19937TIP3 OH230709 11.048 11.241 4.813 0.1799 0.4309 0.6130 19937TIP3 H130710 11.113 11.229 4.744 -0.3667 0.2258 0.1247 19937TIP3 H230711 11.017 11.331 4.800 -0.1730 0.2742 0.3749 19938TIP3 OH230712 6.599 11.430 4.770 0.3782 -0.3919 -0.0711 19938TIP3 H130713 6.657 11.371 4.817 -1.1356 0.6646 3.4108 19938TIP3 H230714 6.608 11.514 4.815 -4.4730 -0.3925 1.4707 19939TIP3 OH230715 4.274 10.758 10.003 -0.5278 0.3148 0.6041 19939TIP3 H130716 4.227 10.675 10.005 -2.2683 1.2455 2.1773 19939TIP3 H230717 4.210 10.820 9.967 0.7601 0.9949 -0.6180 19940TIP3 OH230718 4.793 11.875 4.242 -0.4082 -0.4751 -0.3116 19940TIP3 H130719 4.723 11.882 4.177 -0.8515 -1.0065 0.1022 19940TIP3 H230720 4.757 11.818 4.310 -0.4859 1.1964 1.1306 19941TIP3 OH230721 7.821 11.978 9.790 0.4039 0.2452 0.6267 19941TIP3 H130722 7.894 11.932 9.831 0.9751 0.4628 -0.1222 19941TIP3 H230723 7.752 11.977 9.856 0.0336 -2.5125 0.3183 19942TIP3 OH230724 0.769 11.106 2.882 0.4981 0.1066 0.2742 19942TIP3 H130725 0.711 11.105 2.958 -1.5402 2.2718 -1.1280 19942TIP3 H230726 0.835 11.172 2.903 -1.4695 2.5142 -0.6686 19943TIP3 OH230727 3.732 2.162 2.085 -0.1989 -0.1129 -0.0753 19943TIP3 H130728 3.732 2.197 2.174 1.5716 -0.1658 -0.0212 19943TIP3 H230729 3.643 2.178 2.053 -0.9848 -0.4363 1.8165 19944TIP3 OH230730 3.767 8.750 1.201 -0.6222 -0.3065 0.0312 19944TIP3 H130731 3.673 8.747 1.184 -0.7981 0.9227 0.7066 19944TIP3 H230732 3.803 8.679 1.148 -1.6876 0.4489 -1.7760 19945TIP3 OH230733 4.036 3.682 11.862 0.0236 0.3221 -0.3642 19945TIP3 H130734 4.109 3.743 11.870 -0.0606 0.1639 3.0419 19945TIP3 H230735 3.974 3.709 11.930 -0.6189 -2.6452 0.4036 19946TIP3 OH230736 4.957 2.219 2.252 -0.2932 -0.2467 -0.1070 19946TIP3 H130737 4.911 2.203 2.170 -0.5163 -0.0334 -0.0263 19946TIP3 H230738 4.897 2.275 2.302 -0.2069 -0.4578 0.2393 19947TIP3 OH230739 10.452 11.324 14.187 -0.3437 0.0010 0.4238 19947TIP3 H130740 10.448 11.400 14.245 0.4134 -1.9154 3.1430 19947TIP3 H230741 10.534 11.336 14.138 1.2942 -0.3224 2.8720 19948TIP3 OH230742 0.046 8.950 4.557 -0.1071 -0.2418 -0.0133 19948TIP3 H130743 0.104 9.024 4.535 0.4750 -0.1058 1.8194 19948TIP3 H230744 0.092 8.905 4.628 -1.0414 -1.6712 -0.2905 19949TIP3 OH230745 8.143 0.376 2.521 0.4109 -0.0220 -1.1134 19949TIP3 H130746 8.121 0.356 2.612 -0.7781 0.4020 -1.2901 19949TIP3 H230747 8.061 0.408 2.483 0.9415 0.0018 -2.2809 19950TIP3 OH230748 7.164 9.062 9.419 -0.0498 -0.1151 0.0520 19950TIP3 H130749 7.214 9.022 9.348 -0.6256 0.7162 -0.8481 19950TIP3 H230750 7.207 9.031 9.499 0.2067 -1.6075 -0.6209 19951TIP3 OH230751 1.492 7.993 14.159 0.1894 0.0145 -0.4769 19951TIP3 H130752 1.522 7.913 14.117 -0.0135 -0.6118 0.5273 19951TIP3 H230753 1.396 7.987 14.157 0.1738 0.2108 -0.3747 19952TIP3 OH230754 4.874 6.685 0.305 -0.6995 0.5857 0.1527 19952TIP3 H130755 4.951 6.688 0.362 0.4344 0.3559 -1.2837 19952TIP3 H230756 4.802 6.716 0.360 0.6808 2.2440 1.1497 19953TIP3 OH230757 4.360 6.292 5.439 0.1020 -0.3558 -0.0365 19953TIP3 H130758 4.302 6.329 5.373 1.7959 -0.8323 -1.8853 19953TIP3 H230759 4.313 6.214 5.470 -0.7704 -0.0640 -0.5703 19954TIP3 OH230760 10.949 8.267 3.894 0.1424 -0.1990 -0.4036 19954TIP3 H130761 10.883 8.243 3.830 -0.3282 -2.3737 0.8079 19954TIP3 H230762 10.976 8.184 3.933 -0.4681 1.0908 3.0566 19955TIP3 OH230763 10.813 2.484 5.261 -0.0731 -0.4115 -0.2178 19955TIP3 H130764 10.776 2.450 5.180 -1.0704 -0.1256 0.1013 19955TIP3 H230765 10.741 2.531 5.303 0.8989 0.9890 -0.0207 19956TIP3 OH230766 3.452 9.107 2.296 0.6488 -0.4355 0.5760 19956TIP3 H130767 3.459 9.109 2.391 1.0402 1.9664 0.5607 19956TIP3 H230768 3.362 9.135 2.279 0.7488 -0.3129 0.2429 19957TIP3 OH230769 1.000 8.235 4.899 0.7462 0.0746 -0.1512 19957TIP3 H130770 1.044 8.317 4.874 1.5597 -0.1462 0.5127 19957TIP3 H230771 1.024 8.223 4.991 0.8598 -1.0468 -0.3213 19958TIP3 OH230772 6.913 10.036 3.493 0.2118 -0.0705 0.7645 19958TIP3 H130773 6.891 10.000 3.407 0.8363 -0.1870 0.6512 19958TIP3 H230774 6.894 10.129 3.486 -0.9037 -0.2737 0.8887 19959TIP3 OH230775 10.599 3.465 1.595 0.3829 -0.6568 -0.5280 19959TIP3 H130776 10.669 3.480 1.531 -0.0677 2.5589 -0.4372 19959TIP3 H230777 10.616 3.528 1.664 -1.5032 -1.1849 0.4728 19960TIP3 OH230778 7.005 1.318 9.373 0.2005 0.0503 -0.2761 19960TIP3 H130779 7.000 1.284 9.462 -0.3372 1.0720 0.0942 19960TIP3 H230780 6.936 1.271 9.325 1.9375 -2.1707 -0.7697 19961TIP3 OH230781 8.718 1.479 0.373 0.0361 -1.0097 -0.6922 19961TIP3 H130782 8.642 1.468 0.429 -0.8390 -0.1903 -1.6701 19961TIP3 H230783 8.695 1.552 0.315 3.0862 2.0389 1.5512 19962TIP3 OH230784 5.778 5.572 14.362 -0.4369 0.0457 -0.4356 19962TIP3 H130785 5.773 5.661 14.398 -0.0931 -0.5709 1.2242 19962TIP3 H230786 5.687 5.541 14.363 -0.4719 0.1491 -0.3997 19963TIP3 OH230787 5.992 10.640 10.490 0.5864 -0.4579 -0.7608 19963TIP3 H130788 6.062 10.695 10.456 -0.1028 -0.7382 -2.8267 19963TIP3 H230789 6.030 10.553 10.496 0.7851 -0.3586 -0.5954 19964TIP3 OH230790 4.860 0.893 3.950 -0.3595 -0.3763 -0.0734 19964TIP3 H130791 4.856 0.910 3.856 -0.1813 -0.3905 -0.0834 19964TIP3 H230792 4.768 0.895 3.979 -0.4295 -0.5684 -0.2817 19965TIP3 OH230793 3.602 10.077 0.040 -0.1897 -0.6438 -0.5285 19965TIP3 H130794 3.622 10.033 15.419 0.2941 1.0678 -1.3738 19965TIP3 H230795 3.629 10.015 0.108 1.2121 -1.3113 -1.6577 19966TIP3 OH230796 10.990 1.624 3.071 0.0295 -0.2007 -0.6766 19966TIP3 H130797 10.919 1.686 3.051 -0.9929 -1.2246 -0.3456 19966TIP3 H230798 10.948 1.538 3.066 1.1563 -0.8042 -0.0211 19967TIP3 OH230799 6.674 3.092 15.236 0.5940 0.0533 -0.2309 19967TIP3 H130800 6.648 3.121 15.149 -1.0608 0.9851 0.5257 19967TIP3 H230801 6.711 3.005 15.223 0.3368 0.1718 -1.8567 19968TIP3 OH230802 11.695 6.798 13.837 -0.0357 -0.0935 0.2448 19968TIP3 H130803 11.699 6.803 13.741 -0.1443 1.0445 0.2878 19968TIP3 H230804 11.676 6.706 13.855 0.4358 -0.4162 -0.8103 19969TIP3 OH230805 4.657 5.537 9.384 0.0270 -0.5348 -0.1529 19969TIP3 H130806 4.620 5.576 9.305 1.6753 0.8087 -0.3250 19969TIP3 H230807 4.724 5.476 9.352 1.0992 0.4343 0.1785 19970TIP3 OH230808 0.985 7.131 2.575 -0.4784 0.0492 -0.2568 19970TIP3 H130809 1.004 7.136 2.482 0.5087 -1.1360 -0.1463 19970TIP3 H230810 1.011 7.042 2.600 0.6056 0.8007 1.4458 19971TIP3 OH230811 9.569 1.245 11.116 -0.2426 0.1855 0.1693 19971TIP3 H130812 9.544 1.297 11.039 0.4786 -0.1586 -0.3151 19971TIP3 H230813 9.520 1.164 11.106 0.7314 -0.3450 -0.5914 19972TIP3 OH230814 3.535 7.848 12.094 0.4113 0.0421 0.6932 19972TIP3 H130815 3.523 7.753 12.100 -0.9284 0.2436 1.7610 19972TIP3 H230816 3.619 7.859 12.050 -0.4308 -1.6283 -1.5776 19973TIP3 OH230817 2.522 11.414 12.003 0.1943 0.0288 -0.9382 19973TIP3 H130818 2.583 11.456 12.064 0.0759 -3.6973 2.1296 19973TIP3 H230819 2.578 11.367 11.941 0.4483 -0.6855 -0.1830 19974TIP3 OH230820 10.038 2.580 9.678 0.3139 0.3681 -0.2482 19974TIP3 H130821 9.974 2.527 9.630 2.0212 -0.7393 -1.4251 19974TIP3 H230822 9.993 2.663 9.694 -1.2672 -0.2166 -1.3859 19975TIP3 OH230823 9.353 1.222 13.796 -0.0314 -0.1842 -0.0330 19975TIP3 H130824 9.422 1.162 13.767 0.1159 -0.7883 1.4534 19975TIP3 H230825 9.329 1.271 13.718 -0.3447 -2.3672 -1.3938 19976TIP3 OH230826 1.055 1.792 13.114 -0.6117 0.5874 0.0484 19976TIP3 H130827 0.990 1.810 13.182 0.6540 -0.0696 1.5017 19976TIP3 H230828 1.057 1.871 13.060 -0.5179 1.7953 1.7565 19977TIP3 OH230829 0.691 9.374 3.053 0.3175 0.4223 0.4900 19977TIP3 H130830 0.663 9.466 3.055 1.6797 0.8908 -0.5593 19977TIP3 H230831 0.782 9.378 3.026 0.2054 -1.3019 -0.2099 19978TIP3 OH230832 5.420 5.110 5.422 0.6541 0.1495 -0.2676 19978TIP3 H130833 5.460 5.053 5.357 1.0947 0.5431 -0.3509 19978TIP3 H230834 5.487 5.117 5.491 1.2300 1.7523 -0.9483 19979TIP3 OH230835 1.138 8.709 10.785 0.2666 0.4167 -0.4114 19979TIP3 H130836 1.111 8.801 10.783 0.7002 0.5751 0.5377 19979TIP3 H230837 1.207 8.703 10.719 0.6648 0.9112 -0.0398 19980TIP3 OH230838 1.001 0.380 4.219 0.1926 0.1379 -0.0133 19980TIP3 H130839 1.059 0.422 4.156 0.6299 -0.5233 -0.0589 19980TIP3 H230840 1.059 0.330 4.276 -0.2546 0.2019 0.5085 19981TIP3 OH230841 4.474 7.696 10.893 -0.4490 -0.4477 -0.3371 19981TIP3 H130842 4.402 7.756 10.912 0.6974 0.6934 0.5691 19981TIP3 H230843 4.553 7.750 10.900 0.5782 -1.8953 -0.2876 19982TIP3 OH230844 9.672 7.897 10.906 0.5665 -0.0035 -0.0848 19982TIP3 H130845 9.582 7.892 10.937 0.6486 0.8685 0.3250 19982TIP3 H230846 9.701 7.806 10.901 -1.3784 -0.5987 -3.4145 19983TIP3 OH230847 11.980 9.768 2.779 1.0360 0.0627 -0.0745 19983TIP3 H130848 11.968 9.719 2.861 -0.8258 -1.2204 -1.0358 19983TIP3 H230849 11.923 9.844 2.788 -1.0200 -1.2891 -1.0324 19984TIP3 OH230850 10.179 0.730 11.339 -0.5148 -0.9592 -0.4845 19984TIP3 H130851 10.161 0.783 11.261 0.0537 0.6950 0.4627 19984TIP3 H230852 10.266 0.759 11.368 -1.0718 -0.9041 1.2383 19985TIP3 OH230853 2.793 11.041 4.470 -0.4435 0.4561 0.3551 19985TIP3 H130854 2.877 11.021 4.511 -0.2736 0.9587 0.2467 19985TIP3 H230855 2.815 11.089 4.391 -0.7486 -0.7416 -0.5002 19986TIP3 OH230856 10.717 1.617 3.318 0.1678 -1.0118 -0.5083 19986TIP3 H130857 10.727 1.602 3.412 -0.9310 0.0716 -0.1840 19986TIP3 H230858 10.624 1.635 3.306 -0.0860 -3.0833 -2.1292 19987TIP3 OH230859 8.850 6.502 11.609 0.4112 0.6069 0.8341 19987TIP3 H130860 8.889 6.530 11.691 1.6683 0.8920 0.1649 19987TIP3 H230861 8.756 6.511 11.623 0.6455 1.6574 1.8797 19988TIP3 OH230862 6.304 0.580 1.534 0.6565 -0.6852 -0.2292 19988TIP3 H130863 6.300 0.512 1.466 0.8572 -1.1638 0.2354 19988TIP3 H230864 6.278 0.536 1.614 -2.0510 0.4724 -0.3866 19989TIP3 OH230865 1.974 4.662 5.257 -0.6127 0.0206 0.1150 19989TIP3 H130866 1.981 4.569 5.235 0.3187 -0.3135 1.6224 19989TIP3 H230867 1.902 4.667 5.319 1.0706 -0.2120 2.2197 19990TIP3 OH230868 7.974 5.477 12.553 -0.2013 -0.0373 0.0235 19990TIP3 H130869 7.925 5.517 12.625 -0.6056 -1.5820 0.6440 19990TIP3 H230870 8.022 5.405 12.593 -0.1892 -0.7417 -1.1897 19991TIP3 OH230871 8.002 1.340 15.074 -0.1669 0.1068 0.4093 19991TIP3 H130872 7.948 1.419 15.082 1.2223 1.3998 -1.9067 19991TIP3 H230873 7.957 1.287 15.008 -0.2782 -0.3063 0.8163 19992TIP3 OH230874 1.350 8.804 5.172 0.8458 0.2555 0.3590 19992TIP3 H130875 1.292 8.880 5.167 1.2525 0.5307 -0.2081 19992TIP3 H230876 1.305 8.744 5.232 0.8070 1.1895 1.2936 19993TIP3 OH230877 10.633 2.327 1.665 -0.1250 -0.6540 0.1789 19993TIP3 H130878 10.681 2.285 1.594 -0.5635 0.6898 -0.9528 19993TIP3 H230879 10.700 2.352 1.728 0.7691 1.3926 -1.4783 19994TIP3 OH230880 4.714 7.882 10.961 0.8375 0.0223 0.1809 19994TIP3 H130881 4.665 7.942 11.017 -0.6846 0.4254 -1.4567 19994TIP3 H230882 4.796 7.866 11.007 -0.2701 0.4258 2.4100 19995TIP3 OH230883 10.515 8.224 14.024 -0.4258 0.0764 -0.0959 19995TIP3 H130884 10.530 8.293 14.088 -1.0865 0.2602 -0.1295 19995TIP3 H230885 10.542 8.144 14.069 0.1945 0.3365 -0.0021 19996TIP3 OH230886 7.782 8.779 2.890 0.2673 -0.6393 -0.0944 19996TIP3 H130887 7.756 8.766 2.981 1.1435 0.5467 0.3610 19996TIP3 H230888 7.706 8.821 2.849 -0.9371 -3.0528 -0.4966 19997TIP3 OH230889 2.574 8.095 11.551 0.0880 0.3226 -0.5914 19997TIP3 H130890 2.488 8.073 11.514 0.6670 -1.3989 -1.0000 19997TIP3 H230891 2.636 8.044 11.498 1.2192 0.2777 0.7387 19998TIP3 OH230892 1.385 2.117 1.863 -0.3017 0.3044 -0.1410 19998TIP3 H130893 1.382 2.100 1.769 -0.9674 0.2082 -0.1080 19998TIP3 H230894 1.410 2.033 1.902 2.3610 0.9217 -0.3777 19999TIP3 OH230895 6.401 3.091 1.108 0.9102 0.3709 -0.1355 19999TIP3 H130896 6.385 3.068 1.199 1.1831 -2.2716 -0.6918 19999TIP3 H230897 6.315 3.120 1.075 0.6562 0.6464 0.7398 20000TIP3 OH230898 8.003 4.301 4.426 -0.2020 0.4806 -0.1269 20000TIP3 H130899 8.087 4.258 4.414 -2.1154 -3.4922 -0.7626 20000TIP3 H230900 8.000 4.322 4.520 1.6205 1.1437 -0.1855 20001TIP3 OH230901 12.055 10.154 15.075 0.0616 0.7573 -0.1295 20001TIP3 H130902 12.122 10.088 15.090 -0.8359 -0.2912 -0.6027 20001TIP3 H230903 12.059 10.172 14.981 -0.3579 0.6508 -0.1689 20002TIP3 OH230904 3.424 5.030 13.612 -0.4496 0.1358 0.0051 20002TIP3 H130905 3.501 5.033 13.669 0.1897 0.5566 -0.8599 20002TIP3 H230906 3.459 5.044 13.524 -1.0462 -3.0666 -0.8617 20003TIP3 OH230907 1.723 7.578 12.120 -0.3005 0.6133 -0.2804 20003TIP3 H130908 1.735 7.490 12.083 2.1041 1.1514 -0.9488 20003TIP3 H230909 1.779 7.580 12.197 -1.0989 1.2607 0.2973 20004TIP3 OH230910 8.407 5.966 14.291 0.1493 0.3580 -0.3621 20004TIP3 H130911 8.353 5.939 14.365 -0.8554 -0.9672 -1.5061 20004TIP3 H230912 8.397 6.061 14.287 -1.2207 0.2596 0.1464 20005TIP3 OH230913 3.918 2.784 13.196 0.5035 -0.3244 0.0517 20005TIP3 H130914 3.899 2.877 13.207 -0.4343 -0.5382 0.3155 20005TIP3 H230915 3.998 2.782 13.144 0.9224 0.6404 0.6305 20006TIP3 OH230916 3.313 9.053 10.602 0.1803 -0.1410 -0.2134 20006TIP3 H130917 3.250 9.112 10.560 -0.5852 -0.6829 0.1459 20006TIP3 H230918 3.369 9.023 10.531 0.5467 0.9618 -0.4138 20007TIP3 OH230919 11.569 0.906 2.511 -0.1505 0.3634 0.1301 20007TIP3 H130920 11.590 0.954 2.591 3.3021 -0.2524 -0.2478 20007TIP3 H230921 11.621 0.826 2.517 -0.6527 -0.2209 -2.2662 20008TIP3 OH230922 7.711 4.835 10.381 0.5052 -0.1181 0.4061 20008TIP3 H130923 7.647 4.773 10.346 -1.0895 1.6180 0.0909 20008TIP3 H230924 7.780 4.837 10.315 -0.3821 -0.0906 -0.5429 20009TIP3 OH230925 4.768 8.746 5.533 -0.0618 -0.0934 -0.2761 20009TIP3 H130926 4.819 8.665 5.531 -0.7168 -0.5038 -0.7308 20009TIP3 H230927 4.827 8.810 5.573 0.1854 -0.9783 0.8221 20010TIP3 OH230928 3.181 7.039 0.481 -0.3512 0.1452 -0.4277 20010TIP3 H130929 3.232 7.111 0.445 -0.0119 0.8467 1.3225 20010TIP3 H230930 3.239 6.999 0.547 -1.8829 0.7618 1.3906 20011TIP3 OH230931 4.528 10.980 0.253 0.0805 -0.2060 -0.5676 20011TIP3 H130932 4.461 10.938 0.199 -0.5273 0.5073 -0.3863 20011TIP3 H230933 4.569 10.908 0.301 -1.3626 -0.5624 0.2031 20012TIP3 OH230934 9.510 2.831 14.194 -1.1334 -0.1584 -0.6173 20012TIP3 H130935 9.474 2.917 14.171 -1.5247 -0.6524 -1.9520 20012TIP3 H230936 9.509 2.829 14.290 -1.5281 1.1488 -0.5808 20013TIP3 OH230937 5.919 5.635 13.108 0.0113 0.1572 -0.2881 20013TIP3 H130938 5.900 5.664 13.197 -1.6531 0.9223 -0.8652 20013TIP3 H230939 5.968 5.707 13.069 -2.4266 1.4910 -1.0981 20014TIP3 OH230940 10.292 9.639 15.031 -0.2954 0.0255 0.5713 20014TIP3 H130941 10.377 9.595 15.025 -0.0360 0.6780 -1.7498 20014TIP3 H230942 10.313 9.727 15.064 -0.5815 -0.8997 3.4281 20015TIP3 OH230943 1.237 2.539 13.465 -0.0356 -0.0754 0.5291 20015TIP3 H130944 1.164 2.601 13.456 -0.5228 -0.6491 0.4896 20015TIP3 H230945 1.314 2.589 13.437 -0.2999 0.7507 1.2353 20016TIP3 OH230946 7.749 2.819 12.774 0.4213 0.3698 0.1444 20016TIP3 H130947 7.697 2.897 12.790 -0.5925 0.2074 -2.0405 20016TIP3 H230948 7.801 2.839 12.696 2.0563 -0.2499 1.0225 20017TIP3 OH230949 9.849 6.603 4.824 -0.3425 0.3084 -0.0591 20017TIP3 H130950 9.836 6.527 4.881 -1.5703 -1.5378 -2.6091 20017TIP3 H230951 9.943 6.605 4.808 -0.2824 -0.5935 0.1501 20018TIP3 OH230952 8.003 10.559 3.303 0.0925 -0.1519 -0.0665 20018TIP3 H130953 7.917 10.524 3.280 0.1927 -0.9386 0.7108 20018TIP3 H230954 8.004 10.647 3.265 -0.7753 -0.4019 -0.6997 20019TIP3 OH230955 10.104 5.638 15.290 -0.1492 0.1500 0.0626 20019TIP3 H130956 10.180 5.690 15.263 0.6098 -1.2525 -0.5978 20019TIP3 H230957 10.049 5.699 15.339 0.4461 1.7133 -1.1386 20020TIP3 OH230958 5.787 5.698 13.351 0.3311 -0.4439 -0.2437 20020TIP3 H130959 5.828 5.756 13.416 -0.0215 -0.8942 0.3949 20020TIP3 H230960 5.695 5.724 13.351 0.5417 0.4142 -1.5134 20021TIP3 OH230961 3.411 11.376 1.206 0.0309 -0.3243 0.2992 20021TIP3 H130962 3.472 11.448 1.191 1.6411 -0.7741 3.7908 20021TIP3 H230963 3.466 11.298 1.207 -0.6987 -0.8728 2.4839 20022TIP3 OH230964 9.008 7.516 1.267 -0.5306 -0.0471 0.5141 20022TIP3 H130965 8.933 7.573 1.282 -0.9370 -0.7843 1.3913 20022TIP3 H230966 9.063 7.529 1.345 -1.3928 -1.9898 1.5205 20023TIP3 OH230967 9.016 2.885 15.356 -0.3473 -0.3745 0.2126 20023TIP3 H130968 9.084 2.856 15.417 -1.1667 -0.8940 0.9030 20023TIP3 H230969 8.965 2.806 15.338 -0.0929 -0.2506 -1.2194 20024TIP3 OH230970 7.778 10.526 14.518 0.1355 0.0249 -0.8169 20024TIP3 H130971 7.821 10.612 14.520 -1.5052 0.8882 -0.0426 20024TIP3 H230972 7.833 10.471 14.574 -0.2547 1.3801 1.0156 20025TIP3 OH230973 9.455 10.472 4.583 0.1942 -0.2390 0.0259 20025TIP3 H130974 9.544 10.506 4.596 0.9486 -1.5807 -1.2465 20025TIP3 H230975 9.418 10.527 4.515 0.2884 -0.0727 0.1077 20026TIP3 OH230976 7.730 9.997 9.369 -0.2757 0.3177 -0.1417 20026TIP3 H130977 7.711 10.074 9.422 1.6697 0.8207 -0.0976 20026TIP3 H230978 7.685 9.926 9.414 -1.5199 1.2968 0.2165 20027TIP3 OH230979 0.190 10.803 3.231 -0.1088 -0.0955 0.2523 20027TIP3 H130980 0.273 10.841 3.204 0.0990 -1.1196 -0.6307 20027TIP3 H230981 0.129 10.876 3.232 -0.0203 0.0929 -2.5954 20028TIP3 OH230982 1.997 11.881 15.119 -0.1253 -0.5207 0.2681 20028TIP3 H130983 2.026 11.959 15.072 -1.6718 0.1238 0.3155 20028TIP3 H230984 2.078 11.840 15.151 0.7959 0.3090 -0.9167 20029TIP3 OH230985 0.371 10.352 14.550 0.3942 0.0695 -0.0676 20029TIP3 H130986 0.402 10.351 14.640 0.8311 -1.4609 -0.2067 20029TIP3 H230987 0.449 10.336 14.497 -0.1160 -0.6890 -0.6093 20030TIP3 OH230988 9.132 3.668 14.051 0.5481 0.4184 0.3701 20030TIP3 H130989 9.186 3.594 14.081 1.4904 0.6580 -0.6538 20030TIP3 H230990 9.167 3.689 13.964 -0.7437 1.0617 -0.0121 20031TIP3 OH230991 4.359 6.045 1.749 0.3957 0.4566 0.0392 20031TIP3 H130992 4.273 6.056 1.707 0.7300 0.0251 -0.7950 20031TIP3 H230993 4.386 5.956 1.724 0.9075 0.4378 0.6342 20032TIP3 OH230994 9.807 9.490 1.390 -0.4120 0.9512 -0.3553 20032TIP3 H130995 9.826 9.442 1.471 -1.1465 1.8928 0.4088 20032TIP3 H230996 9.874 9.460 1.328 -0.5496 -0.6881 0.2161 20033TIP3 OH230997 9.535 7.284 10.150 -0.5946 0.0029 0.2898 20033TIP3 H130998 9.585 7.365 10.155 -1.0987 0.3051 0.4004 20033TIP3 H230999 9.600 7.215 10.164 -0.0869 0.3600 -0.2663 20034TIP3 OH231000 1.122 1.330 5.581 -0.4343 -0.2646 0.1604 20034TIP3 H131001 1.169 1.324 5.664 0.7566 -0.6933 -0.5143 20034TIP3 H231002 1.170 1.271 5.522 -0.0116 1.5180 -1.3896 20035TIP3 OH231003 9.452 0.144 12.955 -0.0922 -0.4074 -0.3373 20035TIP3 H131004 9.547 0.138 12.958 -0.1114 -1.0154 -0.6429 20035TIP3 H231005 9.433 0.216 12.895 0.1729 0.3102 0.4243 20036TIP3 OH231006 6.138 3.820 9.272 0.5236 -0.0326 -0.2211 20036TIP3 H131007 6.139 3.799 9.178 0.1641 -0.0911 -0.2147 20036TIP3 H231008 6.075 3.759 9.309 -0.4627 0.9838 -0.1838 20037TIP3 OH231009 7.073 2.328 10.662 0.0649 -0.2279 -0.3686 20037TIP3 H131010 7.028 2.258 10.710 0.1460 0.9097 1.4838 20037TIP3 H231011 7.063 2.406 10.718 0.1020 1.2256 -2.2777 20038TIP3 OH231012 7.250 10.111 2.834 -0.0427 -0.3682 0.1134 20038TIP3 H131013 7.183 10.179 2.841 0.3212 0.0072 0.0168 20038TIP3 H231014 7.207 10.038 2.790 0.2073 0.6657 -1.9453 20039TIP3 OH231015 3.474 9.720 10.984 0.8909 -0.6571 0.6875 20039TIP3 H131016 3.504 9.761 11.065 -0.3344 -0.6220 1.1506 20039TIP3 H231017 3.459 9.794 10.924 2.0834 -0.7045 0.3199 20040TIP3 OH231018 2.172 3.219 10.466 0.1991 -0.0570 -0.1443 20040TIP3 H131019 2.265 3.244 10.464 0.1785 -0.0054 -0.6822 20040TIP3 H231020 2.172 3.126 10.441 0.0272 0.2142 -1.2141 20041TIP3 OH231021 8.712 4.228 3.071 -0.2792 -0.4149 0.2121 20041TIP3 H131022 8.654 4.215 3.146 -0.7691 -0.2462 -0.1338 20041TIP3 H231023 8.780 4.287 3.103 -0.2052 -0.7366 0.6629 20042TIP3 OH231024 0.684 2.776 4.761 0.1501 -0.2335 0.7980 20042TIP3 H131025 0.615 2.765 4.826 0.6132 -1.5906 1.0966 20042TIP3 H231026 0.638 2.775 4.677 -0.4069 1.1320 1.0627 20043TIP3 OH231027 0.970 4.214 12.570 -0.3762 -0.2397 -0.5806 20043TIP3 H131028 1.051 4.163 12.569 -0.9844 -1.3035 0.9730 20043TIP3 H231029 0.991 4.293 12.520 1.7870 -0.2308 0.2296 20044TIP3 OH231030 10.467 5.222 2.065 0.0820 -0.0149 -0.1024 20044TIP3 H131031 10.424 5.151 2.112 -1.4439 0.0814 -1.2697 20044TIP3 H231032 10.435 5.302 2.108 -0.2919 0.0329 -0.4622 20045TIP3 OH231033 5.881 0.211 1.293 0.0952 -0.2395 0.0138 20045TIP3 H131034 5.942 0.206 1.366 0.1654 0.7467 0.0399 20045TIP3 H231035 5.936 0.212 1.215 0.4397 3.5941 0.0783 20046TIP3 OH231036 2.612 8.066 2.963 0.3975 0.3641 -0.0270 20046TIP3 H131037 2.655 8.129 3.021 -0.8721 0.9805 0.2761 20046TIP3 H231038 2.589 8.117 2.885 -1.7905 0.6544 0.7422 20047TIP3 OH231039 0.960 8.831 5.194 -0.0307 -0.1737 0.0758 20047TIP3 H131040 0.950 8.743 5.228 3.4999 -0.5969 0.3753 20047TIP3 H231041 1.013 8.877 5.259 1.3476 0.9996 -1.7474 20048TIP3 OH231042 2.596 1.290 10.823 -0.2049 0.0568 -0.2558 20048TIP3 H131043 2.576 1.207 10.781 1.4255 -0.1050 -0.8037 20048TIP3 H231044 2.674 1.322 10.777 0.5368 0.7919 1.4032 20049TIP3 OH231045 4.279 3.763 10.382 0.3890 -0.2274 0.0906 20049TIP3 H131046 4.356 3.709 10.362 0.6376 0.2598 -0.3256 20049TIP3 H231047 4.312 3.853 10.374 0.1452 -0.0043 1.3852 20050TIP3 OH231048 2.361 8.532 12.593 0.1607 -0.1418 0.2447 20050TIP3 H131049 2.441 8.548 12.543 -0.4847 1.6025 -0.2809 20050TIP3 H231050 2.291 8.537 12.528 -0.4460 -1.1657 0.7898 20051TIP3 OH231051 10.095 2.435 5.722 0.0159 0.3302 0.0851 20051TIP3 H131052 10.147 2.461 5.646 -1.7243 0.9254 -0.9602 20051TIP3 H231053 10.154 2.447 5.797 0.7724 2.8811 -0.8351 20052TIP3 OH231054 11.117 1.307 0.320 0.5089 -0.4748 -0.5319 20052TIP3 H131055 11.191 1.329 0.264 -0.4114 1.0148 -1.2162 20052TIP3 H231056 11.074 1.234 0.275 0.0591 0.3884 -1.5276 20053TIP3 OH231057 11.879 2.495 12.929 -0.0806 -0.1006 -0.2053 20053TIP3 H131058 11.878 2.542 13.012 -1.2952 0.0077 -0.2762 20053TIP3 H231059 11.851 2.406 12.950 0.3179 -0.2788 -0.3927 20054TIP3 OH231060 9.665 4.448 1.254 -0.2597 0.4222 0.0611 20054TIP3 H131061 9.679 4.445 1.349 0.3686 1.6581 0.0254 20054TIP3 H231062 9.580 4.491 1.244 -0.9365 -0.8709 0.0824 20055TIP3 OH231063 8.453 9.760 10.090 -0.2412 0.2653 -0.2802 20055TIP3 H131064 8.360 9.747 10.106 -0.1363 0.3907 0.4556 20055TIP3 H231065 8.456 9.806 10.006 -0.8679 0.6384 -0.1105 20056TIP3 OH231066 0.190 6.668 11.459 0.2629 -0.1532 0.5473 20056TIP3 H131067 0.123 6.648 11.524 -1.0174 -0.2569 -0.7668 20056TIP3 H231068 0.213 6.583 11.421 0.6057 -0.0319 0.4738 20057TIP3 OH231069 4.070 6.066 2.351 0.0298 -0.1245 -0.2869 20057TIP3 H131070 4.027 6.136 2.400 -0.1650 0.9812 -1.9720 20057TIP3 H231071 4.046 6.081 2.260 1.0409 -1.6382 -0.8528 20058TIP3 OH231072 0.010 7.100 0.495 -0.1352 0.4873 -0.0854 20058TIP3 H131073 0.054 7.182 0.516 -0.8055 0.5142 1.3304 20058TIP3 H231074 0.014 7.094 0.400 -0.7343 2.5307 -0.2751 20059TIP3 OH231075 2.403 4.205 11.887 0.5846 0.3344 -0.5773 20059TIP3 H131076 2.483 4.246 11.855 1.1209 0.8916 1.3490 20059TIP3 H231077 2.353 4.276 11.928 0.0791 -0.3654 0.0686 20060TIP3 OH231078 0.989 5.152 13.875 -0.4049 -0.6585 -0.1347 20060TIP3 H131079 0.969 5.062 13.899 2.1284 -0.8138 1.7175 20060TIP3 H231080 0.995 5.151 13.780 0.2310 -2.6153 -0.1114 20061TIP3 OH231081 2.902 11.114 15.200 0.4836 0.3583 0.5801 20061TIP3 H131082 2.985 11.147 15.166 0.6744 0.2543 0.9386 20061TIP3 H231083 2.904 11.137 15.293 0.9205 -1.2633 0.9953 20062TIP3 OH231084 3.672 11.725 4.366 0.0652 0.2948 -0.1632 20062TIP3 H131085 3.705 11.716 4.277 -1.8478 3.2004 -1.3341 20062TIP3 H231086 3.685 11.818 4.387 -1.3125 0.1041 1.8032 20063TIP3 OH231087 9.821 7.298 2.030 -0.4849 0.0773 0.3007 20063TIP3 H131088 9.854 7.243 1.958 -0.6449 -0.3044 0.5131 20063TIP3 H231089 9.891 7.296 2.095 0.3188 1.6805 -0.4745 20064TIP3 OH231090 2.709 2.495 1.270 -0.8884 0.2645 -0.5115 20064TIP3 H131091 2.797 2.477 1.303 -1.0064 -0.1807 -0.4254 20064TIP3 H231092 2.659 2.521 1.348 -0.1680 3.3057 -0.9438 20065TIP3 OH231093 7.571 3.820 13.136 0.1204 0.3326 0.6378 20065TIP3 H131094 7.621 3.889 13.179 -0.1773 -0.0458 1.6139 20065TIP3 H231095 7.483 3.828 13.171 -1.1576 2.3594 -2.6125 20066TIP3 OH231096 1.765 9.325 4.755 0.5099 -0.0270 0.1598 20066TIP3 H131097 1.812 9.270 4.692 -0.7333 -0.6089 -0.2918 20066TIP3 H231098 1.805 9.305 4.839 0.8702 -0.7419 -0.1744 20067TIP3 OH231099 11.207 5.539 3.207 -0.3222 0.1020 -0.0638 20067TIP3 H131100 11.188 5.626 3.172 2.0828 0.9243 0.4435 20067TIP3 H231101 11.191 5.479 3.134 -2.3897 0.8877 -0.3034 20068TIP3 OH231102 2.306 4.906 15.175 0.1171 -0.0841 -0.0919 20068TIP3 H131103 2.367 4.855 15.230 1.0249 0.0500 -0.9477 20068TIP3 H231104 2.356 4.924 15.095 0.7649 4.1838 1.0344 20069TIP3 OH231105 4.665 6.042 15.088 -0.1289 0.2457 0.0280 20069TIP3 H131106 4.666 6.137 15.080 0.6050 0.3352 0.9588 20069TIP3 H231107 4.757 6.017 15.081 -0.0172 -0.1528 2.0832 20070TIP3 OH231108 1.084 11.282 10.125 -0.1150 -0.1514 -0.1676 20070TIP3 H131109 1.041 11.365 10.100 0.2958 0.5693 1.3951 20070TIP3 H231110 1.014 11.217 10.121 -0.9036 0.6356 0.4222 20071TIP3 OH231111 7.852 2.957 1.621 0.1166 0.1464 -0.0666 20071TIP3 H131112 7.900 3.038 1.601 -0.2079 -0.1750 -2.3966 20071TIP3 H231113 7.885 2.893 1.558 -1.3224 -0.8714 0.1689 20072TIP3 OH231114 1.253 10.478 3.704 0.2835 0.0120 0.1604 20072TIP3 H131115 1.305 10.462 3.626 -2.4587 -1.0454 -1.5646 20072TIP3 H231116 1.227 10.570 3.697 0.9535 0.2360 0.4684 20073TIP3 OH231117 7.486 7.215 7.050 0.0272 -0.1956 -0.2476 20073TIP3 H131118 7.395 7.218 7.080 0.6069 -1.2515 1.7693 20073TIP3 H231119 7.538 7.206 7.130 1.9380 0.5166 -1.3467 20074TIP3 OH231120 8.393 3.042 13.962 0.2590 -0.3390 -1.0057 20074TIP3 H131121 8.316 3.076 13.917 1.2021 -0.7339 -3.0254 20074TIP3 H231122 8.362 2.965 14.009 -1.0728 0.9574 0.3355 20075TIP3 OH231123 3.895 9.729 2.032 -0.0244 -0.3502 -0.2143 20075TIP3 H131124 3.864 9.688 1.951 -0.5288 1.3636 -0.9377 20075TIP3 H231125 3.990 9.731 2.023 -0.0613 -0.3935 -0.6516 20076TIP3 OH231126 10.176 7.759 12.986 0.7326 0.0267 -0.2309 20076TIP3 H131127 10.260 7.730 13.023 1.7562 1.7608 -1.0925 20076TIP3 H231128 10.179 7.854 12.992 -2.8171 0.1459 3.1640 20077TIP3 OH231129 11.468 8.121 12.136 -0.0210 -0.4978 0.2041 20077TIP3 H131130 11.451 8.198 12.191 -0.0543 -0.1526 -0.2866 20077TIP3 H231131 11.429 8.048 12.185 -1.1096 -0.0172 0.0843 20078TIP3 OH231132 10.931 11.636 0.005 0.6258 0.2095 0.3430 20078TIP3 H131133 11.006 11.653 15.410 0.3066 -0.7063 -0.3953 20078TIP3 H231134 10.891 11.558 15.429 -0.6144 0.6022 0.7946 20079TIP3 OH231135 10.496 8.123 3.374 0.3136 0.2408 -0.0121 20079TIP3 H131136 10.497 8.218 3.384 0.6179 0.6775 -3.3423 20079TIP3 H231137 10.588 8.098 3.364 0.2480 -0.4696 0.9317 20080TIP3 OH231138 5.469 10.123 13.967 -0.1656 -0.0235 -0.1396 20080TIP3 H131139 5.391 10.069 13.960 -0.1693 -0.0765 0.2581 20080TIP3 H231140 5.536 10.064 14.001 -0.3874 0.3993 1.1107 20081TIP3 OH231141 10.962 9.223 9.616 0.1334 0.0799 -0.4339 20081TIP3 H131142 11.036 9.271 9.579 0.0936 -0.3670 -1.1175 20081TIP3 H231143 10.929 9.280 9.686 0.9959 0.3661 -0.2458 20082TIP3 OH231144 1.653 7.225 14.772 0.0731 0.1344 0.7366 20082TIP3 H131145 1.693 7.204 14.688 -1.1027 -0.3893 0.2880 20082TIP3 H231146 1.682 7.314 14.791 -1.1913 1.0209 -1.1791 20083TIP3 OH231147 3.057 8.562 4.992 0.5852 0.3396 0.0342 20083TIP3 H131148 2.965 8.585 4.977 1.0775 1.8942 -0.9118 20083TIP3 H231149 3.055 8.502 5.066 -1.1970 0.2434 -0.0378 20084TIP3 OH231150 11.735 5.683 4.262 0.1646 -0.3272 -0.0399 20084TIP3 H131151 11.680 5.605 4.271 1.0893 -0.8976 0.7957 20084TIP3 H231152 11.704 5.724 4.181 -2.0224 -0.1872 0.7854 20085TIP3 OH231153 6.296 5.613 2.812 0.2096 0.4438 -0.2549 20085TIP3 H131154 6.306 5.656 2.897 1.7731 0.3504 -0.3533 20085TIP3 H231155 6.254 5.678 2.756 0.5131 1.0353 0.1982 20086TIP3 OH231156 9.065 4.390 2.416 -0.4877 -0.3603 0.1085 20086TIP3 H131157 9.047 4.363 2.506 0.6569 -0.2915 0.3759 20086TIP3 H231158 8.993 4.448 2.393 1.6531 3.9046 2.8508 20087TIP3 OH231159 2.725 11.898 3.374 -0.1321 -0.7259 0.5385 20087TIP3 H131160 2.661 11.938 3.432 -1.0701 0.3125 -1.1261 20087TIP3 H231161 2.718 11.804 3.391 -0.3350 -0.4540 2.0902 20088TIP3 OH231162 2.602 10.804 11.168 0.0532 -0.1517 -0.4759 20088TIP3 H131163 2.557 10.737 11.220 -0.1484 -1.5720 -2.3955 20088TIP3 H231164 2.692 10.772 11.162 -0.2851 -0.8601 -2.2846 20089TIP3 OH231165 6.162 5.384 11.247 -0.1284 0.1565 0.0374 20089TIP3 H131166 6.138 5.447 11.315 1.6255 -0.8826 1.7107 20089TIP3 H231167 6.090 5.321 11.247 -0.1010 0.1084 1.0450 20090TIP3 OH231168 6.049 5.233 0.350 -0.1041 0.3253 -0.1843 20090TIP3 H131169 5.995 5.178 0.405 1.4954 0.9643 2.1933 20090TIP3 H231170 6.136 5.228 0.389 0.8119 1.9649 -1.8273 20091TIP3 OH231171 5.511 5.821 1.166 0.6402 -0.0089 0.0944 20091TIP3 H131172 5.588 5.798 1.217 1.5267 -0.0521 -1.1947 20091TIP3 H231173 5.531 5.907 1.130 -0.9320 1.0484 1.6147 20092TIP3 OH231174 2.450 9.522 11.838 0.0472 -0.2020 0.3741 20092TIP3 H131175 2.440 9.458 11.909 -1.3078 -1.5215 -0.9375 20092TIP3 H231176 2.405 9.483 11.764 2.1777 0.7255 -1.5231 20093TIP3 OH231177 8.617 9.116 5.436 0.5172 0.7167 -0.4326 20093TIP3 H131178 8.566 9.083 5.510 -2.8146 1.9480 -2.0081 20093TIP3 H231179 8.708 9.094 5.458 -0.7787 -4.5627 1.1230 20094TIP3 OH231180 6.884 6.822 11.255 0.1617 -0.1761 -0.2068 20094TIP3 H131181 6.907 6.768 11.331 0.2242 -1.0584 -0.8287 20094TIP3 H231182 6.827 6.890 11.289 -0.6103 -1.1408 0.4739 20095TIP3 OH231183 9.217 3.276 11.544 -0.3265 -0.5099 0.7218 20095TIP3 H131184 9.269 3.326 11.607 2.3959 1.0654 -2.4832 20095TIP3 H231185 9.271 3.200 11.524 -0.5211 -0.3026 -0.6469 20096TIP3 OH231186 7.873 4.091 13.321 -0.3004 -0.0769 -0.5908 20096TIP3 H131187 7.815 4.161 13.293 -2.8311 -1.2134 1.4446 20096TIP3 H231188 7.907 4.121 13.405 -1.7820 -1.4135 0.5298 20097TIP3 OH231189 4.730 7.687 2.972 0.4159 -0.6011 0.1390 20097TIP3 H131190 4.677 7.691 3.052 -0.6708 1.4060 -0.6230 20097TIP3 H231191 4.737 7.594 2.953 -0.0366 -1.0857 2.0847 20098TIP3 OH231192 5.868 4.442 12.553 0.4511 -0.4724 0.7166 20098TIP3 H131193 5.833 4.450 12.641 -0.0921 0.7269 0.4189 20098TIP3 H231194 5.848 4.526 12.511 1.8560 -0.5178 -0.1323 20099TIP3 OH231195 5.160 5.045 11.573 -0.0344 -0.1482 0.4170 20099TIP3 H131196 5.247 5.079 11.553 -0.2531 0.2521 0.1408 20099TIP3 H231197 5.102 5.120 11.562 -0.3445 -0.2683 1.1796 20100TIP3 OH231198 8.032 9.129 15.038 -0.9634 0.0965 -0.5704 20100TIP3 H131199 8.061 9.038 15.035 -0.4837 0.2401 -0.3495 20100TIP3 H231200 7.964 9.129 15.106 0.1897 0.2122 0.6332 20101TIP3 OH231201 11.492 10.182 9.158 0.2821 0.2936 -0.0711 20101TIP3 H131202 11.499 10.152 9.067 0.7882 0.0399 0.0477 20101TIP3 H231203 11.398 10.187 9.175 0.1878 -0.5137 -0.3250 20102TIP3 OH231204 6.247 11.806 3.765 -0.6571 0.5378 -0.4052 20102TIP3 H131205 6.266 11.712 3.757 -1.0952 0.4103 0.0074 20102TIP3 H231206 6.210 11.815 3.853 0.6069 1.3041 0.0853 20103TIP3 OH231207 10.858 5.237 14.072 0.0315 0.7177 -0.0966 20103TIP3 H131208 10.940 5.267 14.033 -0.1857 0.7879 -0.5032 20103TIP3 H231209 10.791 5.261 14.009 -0.0034 -2.1932 -1.3375 20104TIP3 OH231210 3.018 7.998 2.473 0.1615 -0.4590 -0.3369 20104TIP3 H131211 3.083 8.061 2.504 -0.8987 -0.1524 1.3677 20104TIP3 H231212 3.066 7.916 2.463 0.8283 -0.2135 0.7704 20105TIP3 OH231213 11.736 10.800 2.807 0.3913 0.2798 -0.0990 20105TIP3 H131214 11.660 10.832 2.856 0.7841 1.6382 -0.3405 20105TIP3 H231215 11.704 10.790 2.717 0.3929 0.4833 -0.1231 20106TIP3 OH231216 11.218 1.530 14.211 -0.2549 -0.2500 0.0124 20106TIP3 H131217 11.294 1.472 14.209 -0.3677 -0.3984 0.0101 20106TIP3 H231218 11.150 1.479 14.255 0.1663 0.5178 1.6443 20107TIP3 OH231219 4.335 7.543 11.859 -0.1076 -0.0755 -0.1851 20107TIP3 H131220 4.303 7.554 11.770 -0.6430 0.3525 0.0547 20107TIP3 H231221 4.390 7.620 11.874 0.6941 -0.5837 -0.4396 20108TIP3 OH231222 1.444 10.904 4.953 0.9483 -0.4853 -0.0946 20108TIP3 H131223 1.483 10.917 5.040 2.5362 3.2283 -1.1725 20108TIP3 H231224 1.513 10.864 4.901 0.7069 -0.8075 -0.1714 20109TIP3 OH231225 1.362 6.146 11.864 -0.5795 -0.2466 0.0606 20109TIP3 H131226 1.356 6.090 11.786 1.0382 -0.8652 0.3233 20109TIP3 H231227 1.456 6.148 11.883 -0.5571 2.6853 0.0059 20110TIP3 OH231228 11.945 6.055 13.365 0.3035 0.4123 0.2436 20110TIP3 H131229 11.997 5.988 13.320 -0.4160 -0.0781 0.1230 20110TIP3 H231230 11.907 6.107 13.294 2.0273 1.9082 0.3368 20111TIP3 OH231231 7.201 10.829 10.670 -0.1370 -0.2132 -0.0260 20111TIP3 H131232 7.157 10.806 10.752 -1.0160 -0.3056 -0.5104 20111TIP3 H231233 7.263 10.899 10.694 -3.8904 3.4965 -0.0861 20112TIP3 OH231234 3.755 10.151 0.445 0.4186 -0.3286 0.3309 20112TIP3 H131235 3.681 10.211 0.435 -0.1529 -1.1047 -0.2470 20112TIP3 H231236 3.818 10.181 0.379 -0.2771 -0.9399 -0.6449 20113TIP3 OH231237 0.082 2.110 13.261 -0.0237 0.2333 -0.3547 20113TIP3 H131238 12.112 2.086 13.257 0.2365 -0.7465 -1.0080 20113TIP3 H231239 0.082 2.204 13.279 -1.1365 0.1739 0.0448 20114TIP3 OH231240 7.585 11.598 12.995 -0.1432 -0.6919 0.3807 20114TIP3 H131241 7.532 11.655 12.939 0.1413 1.5427 2.2396 20114TIP3 H231242 7.531 11.584 13.072 1.5605 1.0397 1.9963 20115TIP3 OH231243 9.700 7.118 13.311 0.3054 0.0423 -0.6035 20115TIP3 H131244 9.624 7.176 13.324 -0.2561 -1.0883 1.7853 20115TIP3 H231245 9.774 7.167 13.345 0.1818 0.1141 -0.4373 20116TIP3 OH231246 8.364 2.779 3.987 -0.0522 0.5421 0.0859 20116TIP3 H131247 8.369 2.799 4.081 -0.6678 2.7159 -0.2846 20116TIP3 H231248 8.271 2.779 3.967 -0.0257 -1.4680 -0.2818 20117TIP3 OH231249 6.878 10.822 3.452 0.0511 0.0283 -0.0011 20117TIP3 H131250 6.810 10.888 3.462 1.7692 2.0315 -0.9491 20117TIP3 H231251 6.833 10.739 3.467 -2.3104 1.3420 0.6267 20118TIP3 OH231252 8.520 8.559 12.925 -0.2597 0.5783 0.2065 20118TIP3 H131253 8.548 8.570 12.834 -0.7765 -0.2951 -0.0650 20118TIP3 H231254 8.569 8.483 12.956 -0.9387 0.1800 0.3073 20119TIP3 OH231255 0.248 5.514 3.627 0.6018 -0.2164 -0.0256 20119TIP3 H131256 0.341 5.490 3.630 0.8536 0.7333 0.4408 20119TIP3 H231257 0.203 5.443 3.674 1.0231 -0.9420 -0.6993 20120TIP3 OH231258 10.067 6.742 3.830 -0.3512 -0.1558 -0.1568 20120TIP3 H131259 10.158 6.737 3.858 0.2845 3.3835 -1.1571 20120TIP3 H231260 10.069 6.720 3.737 -0.7352 -1.0273 0.0225 20121TIP3 OH231261 1.061 1.830 14.603 -0.1185 -0.2206 -0.0516 20121TIP3 H131262 1.073 1.763 14.670 -1.8016 -1.8054 -1.2168 20121TIP3 H231263 1.045 1.780 14.523 -0.4099 1.6048 -1.1729 20122TIP3 OH231264 10.242 4.838 12.714 -0.2887 0.2110 -0.2263 20122TIP3 H131265 10.157 4.882 12.720 0.1517 1.2706 -1.2485 20122TIP3 H231266 10.222 4.746 12.727 -1.3595 0.5971 1.2631 20123TIP3 OH231267 9.708 7.800 12.829 -0.9462 0.0835 0.2440 20123TIP3 H131268 9.639 7.865 12.817 -0.6088 0.3733 -0.1621 20123TIP3 H231269 9.661 7.716 12.835 -1.2574 -0.1017 -2.8343 20124TIP3 OH231270 8.778 8.523 12.545 -0.0411 -0.2489 -0.2205 20124TIP3 H131271 8.791 8.469 12.624 2.5925 -0.0989 -0.4573 20124TIP3 H231272 8.741 8.605 12.578 -1.0566 -0.9826 0.5528 20125TIP3 OH231273 4.372 3.292 4.235 0.2251 -0.3761 0.0376 20125TIP3 H131274 4.336 3.208 4.263 3.1629 -1.8269 -0.1395 20125TIP3 H231275 4.460 3.294 4.274 0.4892 2.3546 -0.4980 20126TIP3 OH231276 3.751 3.677 4.498 0.2126 0.4678 -1.1145 20126TIP3 H131277 3.824 3.616 4.494 -0.1476 -0.0510 -0.1158 20126TIP3 H231278 3.743 3.712 4.409 0.2528 -1.1352 -1.7692 20127TIP3 OH231279 4.363 7.132 11.803 -0.2233 -0.1776 -1.0200 20127TIP3 H131280 4.426 7.101 11.867 -0.1399 -0.8904 -1.4378 20127TIP3 H231281 4.301 7.060 11.794 -2.4355 1.2920 1.0421 20128TIP3 OH231282 8.064 0.217 14.654 0.1639 0.0935 -0.0450 20128TIP3 H131283 7.987 0.167 14.627 -0.6689 1.2397 0.1419 20128TIP3 H231284 8.083 0.274 14.579 -0.0039 0.7760 0.4223 20129TIP3 OH231285 8.212 9.886 2.286 0.4092 -0.5753 -0.8102 20129TIP3 H131286 8.151 9.952 2.252 0.2932 0.9153 2.0036 20129TIP3 H231287 8.162 9.804 2.284 -0.5607 0.0155 -1.5085 20130TIP3 OH231288 6.956 4.835 9.962 0.1097 0.3996 0.4118 20130TIP3 H131289 6.894 4.865 9.895 0.5020 0.7268 0.1861 20130TIP3 H231290 6.977 4.914 10.011 0.0991 0.2269 0.6948 20131TIP3 OH231291 2.408 3.179 12.631 0.0899 0.6259 0.0634 20131TIP3 H131292 2.386 3.205 12.541 0.9062 0.3504 -0.2216 20131TIP3 H231293 2.400 3.260 12.681 1.0623 1.1077 -0.5314 20132TIP3 OH231294 11.128 5.247 4.359 0.1549 -0.3229 -0.0821 20132TIP3 H131295 11.132 5.308 4.285 -2.0579 -1.2839 -1.0825 20132TIP3 H231296 11.106 5.301 4.434 -0.1778 0.3225 -0.6358 20133TIP3 OH231297 0.318 2.403 3.188 0.1023 -0.2850 0.3079 20133TIP3 H131298 0.319 2.458 3.110 0.6055 1.4511 1.4686 20133TIP3 H231299 0.239 2.429 3.235 -0.8867 -2.2276 -0.1905 20134TIP3 OH231300 5.828 9.504 13.262 0.3148 0.1144 -0.0710 20134TIP3 H131301 5.878 9.442 13.209 -1.3316 -0.4511 -1.0290 20134TIP3 H231302 5.782 9.558 13.198 0.8498 1.6172 0.7738 20135TIP3 OH231303 1.728 2.154 11.466 0.6080 -0.6216 -0.0367 20135TIP3 H131304 1.755 2.245 11.454 -1.1377 -0.3949 -3.5972 20135TIP3 H231305 1.733 2.116 11.378 -0.6283 -3.4208 0.9967 20136TIP3 OH231306 6.563 5.088 14.376 -0.5350 0.0086 0.0728 20136TIP3 H131307 6.504 5.088 14.300 0.0690 1.2621 -0.4328 20136TIP3 H231308 6.647 5.058 14.340 -0.5843 -0.7446 0.5641 20137TIP3 OH231309 5.571 1.798 12.689 -0.1176 0.1479 0.3979 20137TIP3 H131310 5.637 1.761 12.630 -0.6263 -2.9861 1.5848 20137TIP3 H231311 5.488 1.785 12.643 -0.7125 -3.8191 2.1824 20138TIP3 OH231312 1.987 7.259 13.447 0.3335 0.0607 -0.4591 20138TIP3 H131313 1.925 7.331 13.436 -0.0865 -0.0608 0.8569 20138TIP3 H231314 2.040 7.284 13.523 -1.1453 -1.8424 1.3436 20139TIP3 OH231315 6.989 10.298 12.635 -0.6060 -0.6520 -0.4148 20139TIP3 H131316 6.965 10.390 12.640 -1.5866 -0.9645 1.4155 20139TIP3 H231317 6.914 10.256 12.591 0.0701 -0.5414 -1.7355 20140TIP3 OH231318 8.492 10.402 1.718 -0.1258 -0.0126 0.6560 20140TIP3 H131319 8.484 10.399 1.623 -1.4646 -1.4815 0.7763 20140TIP3 H231320 8.546 10.479 1.735 -0.8341 0.9656 -1.2266 20141TIP3 OH231321 3.120 7.308 2.640 -0.7671 -0.3323 -0.2342 20141TIP3 H131322 3.146 7.243 2.705 0.2546 1.1798 0.9564 20141TIP3 H231323 3.134 7.392 2.683 1.2802 0.8284 -2.8353 20142TIP3 OH231324 5.531 9.858 14.047 -0.3387 0.0917 0.0910 20142TIP3 H131325 5.492 9.771 14.046 -2.3006 0.8690 -2.4648 20142TIP3 H231326 5.492 9.902 14.122 -2.1004 -0.1648 -0.6267 20143TIP3 OH231327 6.028 3.884 2.688 0.7701 -0.1419 -0.3549 20143TIP3 H131328 6.055 3.930 2.609 0.0247 -0.1177 -0.5981 20143TIP3 H231329 6.042 3.948 2.759 -1.2054 0.8715 -0.7982 20144TIP3 OH231330 11.394 8.936 2.464 0.3114 0.5060 -0.6317 20144TIP3 H131331 11.344 9.003 2.511 -0.4460 0.2752 -1.0959 20144TIP3 H231332 11.382 8.958 2.372 0.6696 0.1618 -0.7603 20145TIP3 OH231333 1.049 2.560 1.444 -0.0745 -0.3967 -0.0260 20145TIP3 H131334 0.993 2.487 1.417 -0.5578 -0.5040 1.1724 20145TIP3 H231335 0.991 2.618 1.493 0.4109 0.5703 -0.5718 20146TIP3 OH231336 6.942 3.165 1.717 -0.2186 -0.3876 -0.1418 20146TIP3 H131337 7.035 3.148 1.730 -0.1484 1.1208 1.8063 20146TIP3 H231338 6.925 3.138 1.627 2.0278 -0.9597 -0.4559 20147TIP3 OH231339 0.995 5.874 13.906 0.3651 -0.0292 0.2584 20147TIP3 H131340 1.036 5.960 13.909 0.8598 -0.1539 -1.6461 20147TIP3 H231341 1.013 5.836 13.992 -1.1659 2.2910 1.7212 20148TIP3 OH231342 1.910 6.505 13.066 0.3422 -0.3133 -0.2527 20148TIP3 H131343 2.005 6.518 13.072 0.4649 -0.7794 -0.9968 20148TIP3 H231344 1.896 6.413 13.088 0.2602 -0.6740 -1.6631 20149TIP3 OH231345 8.043 11.657 11.472 -0.0433 0.9350 -0.7456 20149TIP3 H131346 8.019 11.580 11.523 2.9787 0.9873 1.0302 20149TIP3 H231347 7.964 11.711 11.471 -0.8775 -0.0524 2.1451 20150TIP3 OH231348 6.216 3.524 3.281 0.0971 0.3575 0.1269 20150TIP3 H131349 6.245 3.475 3.204 -2.7329 -1.3052 -0.0267 20150TIP3 H231350 6.239 3.615 3.261 0.0083 -0.1054 -2.4334 20151TIP3 OH231351 9.486 5.043 3.482 -0.1421 -0.8105 -0.1357 20151TIP3 H131352 9.407 5.000 3.513 -1.3932 -0.1723 -2.1929 20151TIP3 H231353 9.541 4.973 3.446 -1.0967 -0.9934 -1.2969 20152TIP3 OH231354 4.586 0.477 0.174 -0.0140 0.3156 0.1843 20152TIP3 H131355 4.573 0.569 0.151 0.5104 0.1768 -0.7063 20152TIP3 H231356 4.549 0.428 0.101 0.8942 -0.1537 0.0241 20153TIP3 OH231357 11.780 6.569 14.404 -0.4590 0.0315 -0.0458 20153TIP3 H131358 11.811 6.607 14.486 -0.3686 1.4447 -0.7025 20153TIP3 H231359 11.690 6.540 14.423 -0.2669 -0.1021 0.6743 20154TIP3 OH231360 5.951 10.084 13.429 0.2828 0.6753 0.0615 20154TIP3 H131361 5.949 10.052 13.519 -0.2792 1.3824 0.3162 20154TIP3 H231362 5.936 10.007 13.375 0.1280 0.3234 0.6003 20155TIP3 OH231363 3.267 9.530 2.312 0.2256 -0.0893 -0.0378 20155TIP3 H131364 3.187 9.578 2.291 0.5177 -0.0302 -1.1077 20155TIP3 H231365 3.237 9.440 2.327 -0.2557 0.2988 1.4340 20156TIP3 OH231366 3.412 3.375 10.336 -1.3420 -0.3069 0.2141 20156TIP3 H131367 3.457 3.447 10.381 1.0314 -1.1947 -0.5627 20156TIP3 H231368 3.345 3.418 10.282 -2.0941 1.0145 2.0963 20157TIP3 OH231369 2.781 4.028 0.533 0.7635 0.0368 -0.0364 20157TIP3 H131370 2.731 4.026 0.615 -2.5274 -0.1189 -1.8462 20157TIP3 H231371 2.830 3.947 0.532 -0.5749 -0.8256 1.0232 20158TIP3 OH231372 2.946 9.137 0.447 0.2711 0.4909 -0.1460 20158TIP3 H131373 2.979 9.048 0.464 -0.0981 0.2056 -0.8849 20158TIP3 H231374 2.898 9.160 0.527 0.3241 0.0078 0.0294 20159TIP3 OH231375 9.245 2.349 5.685 -0.0375 0.1062 0.1743 20159TIP3 H131376 9.242 2.290 5.760 -1.9403 1.8878 1.5938 20159TIP3 H231377 9.212 2.297 5.612 0.6970 -1.2969 0.7996 20160TIP3 OH231378 1.793 1.947 12.302 0.1116 -0.2392 0.0590 20160TIP3 H131379 1.701 1.972 12.314 0.0088 0.3163 -1.5808 20160TIP3 H231380 1.790 1.874 12.241 0.6723 -1.8268 1.8213 20161TIP3 OH231381 8.986 0.444 9.521 -0.2598 0.1770 0.2250 20161TIP3 H131382 8.989 0.422 9.428 1.2108 1.8117 -0.1768 20161TIP3 H231383 8.934 0.524 9.525 -1.3640 -0.5606 0.9937 20162TIP3 OH231384 2.962 8.457 11.630 0.0079 0.0347 0.0487 20162TIP3 H131385 2.967 8.512 11.552 -0.3507 -1.7181 -1.2981 20162TIP3 H231386 3.009 8.377 11.605 -1.1387 -1.0474 1.1896 20163TIP3 OH231387 2.130 11.333 12.227 -0.1926 0.3937 -0.2567 20163TIP3 H131388 2.220 11.357 12.205 0.3444 1.3703 2.6447 20163TIP3 H231389 2.100 11.282 12.151 2.3646 1.0205 -1.8219 20164TIP3 OH231390 4.678 0.346 11.488 0.8865 -0.3863 -0.4924 20164TIP3 H131391 4.638 0.386 11.565 -0.5067 -1.1809 -0.7777 20164TIP3 H231392 4.767 0.324 11.516 0.6704 0.0889 0.6110 20165TIP3 OH231393 3.372 9.107 9.911 0.4016 -0.3625 0.0704 20165TIP3 H131394 3.328 9.186 9.881 -1.0929 -0.7884 1.0249 20165TIP3 H231395 3.324 9.036 9.868 2.3539 -0.7716 -1.5771 20166TIP3 OH231396 0.481 9.414 2.140 -0.0774 0.0740 0.2715 20166TIP3 H131397 0.560 9.466 2.156 -1.6800 2.9540 -0.2959 20166TIP3 H231398 0.457 9.378 2.225 0.1949 1.7508 1.0936 20167TIP3 OH231399 10.166 7.990 4.106 0.4570 0.3043 0.3322 20167TIP3 H131400 10.125 7.911 4.072 1.5388 -0.8671 1.6176 20167TIP3 H231401 10.242 8.004 4.051 -1.1049 2.0141 -1.5416 20168TIP3 OH231402 10.274 5.496 3.827 -0.4219 0.7182 0.7512 20168TIP3 H131403 10.225 5.444 3.891 -2.4832 1.5992 -0.0374 20168TIP3 H231404 10.261 5.450 3.744 0.2074 0.9081 0.5418 20169TIP3 OH231405 8.789 10.435 4.334 0.3128 -0.0381 0.3250 20169TIP3 H131406 8.814 10.390 4.415 0.9338 -0.8150 -0.2758 20169TIP3 H231407 8.775 10.364 4.271 1.2932 0.6063 -0.6452 20170TIP3 OH231408 9.351 4.175 1.187 0.1095 -0.5073 0.3681 20170TIP3 H131409 9.435 4.129 1.183 -0.5766 -1.7887 0.0073 20170TIP3 H231410 9.342 4.200 1.278 0.5030 -1.1096 0.5791 20171TIP3 OH231411 1.210 0.151 13.528 -0.2450 0.0590 0.1053 20171TIP3 H131412 1.224 0.110 13.614 -2.2383 -0.6206 0.1675 20171TIP3 H231413 1.216 0.244 13.545 1.3954 -0.1037 0.5608 20172TIP3 OH231414 7.947 2.875 2.790 -0.7432 -0.3263 0.1867 20172TIP3 H131415 7.952 2.964 2.755 2.3269 -0.2306 0.6287 20172TIP3 H231416 7.985 2.820 2.723 -2.7181 -1.4091 -0.1262 20173TIP3 OH231417 9.122 11.161 10.259 0.1350 0.0330 -0.3416 20173TIP3 H131418 9.048 11.221 10.265 0.7935 0.8853 -0.5727 20173TIP3 H231419 9.110 11.117 10.174 0.0089 0.3106 -0.4688 20174TIP3 OH231420 8.420 3.626 4.462 0.3172 0.0507 -0.2754 20174TIP3 H131421 8.501 3.631 4.411 0.1931 -1.1812 -0.6453 20174TIP3 H231422 8.448 3.637 4.553 0.7901 0.4245 -0.4592 20175TIP3 OH231423 9.542 1.022 15.113 0.1617 -0.1317 0.2680 20175TIP3 H131424 9.609 0.953 15.119 -1.7051 -2.0336 0.1903 20175TIP3 H231425 9.528 1.049 15.204 -0.1250 -0.8981 0.4543 20176TIP3 OH231426 4.874 2.995 9.485 -0.4616 0.3759 -0.0668 20176TIP3 H131427 4.810 2.934 9.447 -0.3347 0.9454 -1.2476 20176TIP3 H231428 4.958 2.952 9.474 -0.5746 -0.2087 1.1509 20177TIP3 OH231429 9.325 11.412 11.401 0.4950 0.0326 0.1629 20177TIP3 H131430 9.391 11.380 11.339 -0.1919 -1.6772 0.2406 20177TIP3 H231431 9.351 11.374 11.485 -0.7965 -1.0793 0.1079 20178TIP3 OH231432 9.508 10.874 14.347 -0.1231 0.0870 0.1428 20178TIP3 H131433 9.469 10.863 14.260 -1.1995 -1.5838 0.7793 20178TIP3 H231434 9.536 10.786 14.371 1.2602 0.7403 1.0102 20179TIP3 OH231435 11.989 10.105 4.965 0.2710 -0.1102 0.2081 20179TIP3 H131436 11.960 10.092 4.875 -0.1338 0.1837 0.2920 20179TIP3 H231437 11.913 10.081 5.019 -0.0473 1.2265 0.4045 20180TIP3 OH231438 4.071 8.057 13.676 0.0169 -0.4322 0.0588 20180TIP3 H131439 4.110 8.088 13.757 1.3526 -0.6687 -0.4754 20180TIP3 H231440 4.145 8.038 13.618 -0.8839 2.3002 -2.2290 20181TIP3 OH231441 4.258 2.199 14.287 0.2108 0.0196 -0.1441 20181TIP3 H131442 4.338 2.216 14.337 0.9232 0.5683 -1.4066 20181TIP3 H231443 4.187 2.214 14.349 1.0609 0.3567 0.7775 20182TIP3 OH231444 3.496 0.803 9.990 -0.0339 0.2030 -0.0773 20182TIP3 H131445 3.526 0.811 10.081 -0.9283 1.1172 0.1517 20182TIP3 H231446 3.510 0.890 9.953 -0.7013 0.1390 -0.4878 20183TIP3 OH231447 5.334 11.092 4.164 -0.0721 -0.4223 0.6687 20183TIP3 H131448 5.265 11.033 4.194 -0.6363 -0.1712 -0.1054 20183TIP3 H231449 5.378 11.045 4.093 -1.8740 0.8311 -1.4102 20184TIP3 OH231450 11.317 11.963 14.863 0.2795 0.0435 0.0054 20184TIP3 H131451 11.319 12.050 14.902 1.6572 0.2067 -0.3827 20184TIP3 H231452 11.354 11.906 14.930 -0.3021 -0.2084 0.1259 20185TIP3 OH231453 2.863 2.997 14.514 -0.3140 -0.6811 0.1905 20185TIP3 H131454 2.836 2.972 14.425 0.0581 -0.0796 -0.0996 20185TIP3 H231455 2.896 3.087 14.504 -0.9871 -0.3261 1.0775 20186TIP3 OH231456 6.056 5.299 2.563 -0.7163 -0.0128 -0.1703 20186TIP3 H131457 6.150 5.319 2.556 -0.9873 1.8311 0.7975 20186TIP3 H231458 6.039 5.239 2.491 0.9162 0.7915 -1.3047 20187TIP3 OH231459 3.164 0.777 12.029 -0.2311 0.5273 0.3015 20187TIP3 H131460 3.075 0.808 12.016 -0.5000 -0.0765 0.6674 20187TIP3 H231461 3.159 0.683 12.015 -0.1639 0.1074 2.7987 20188TIP3 OH231462 8.462 7.171 13.147 -0.8734 0.5830 0.0828 20188TIP3 H131463 8.370 7.197 13.154 -1.8387 -2.4683 -0.1400 20188TIP3 H231464 8.466 7.115 13.070 0.9746 -0.1452 0.6498 20189TIP3 OH231465 9.400 2.195 1.435 -0.5926 -0.3659 0.1232 20189TIP3 H131466 9.333 2.263 1.427 -0.3302 -0.0810 0.3554 20189TIP3 H231467 9.450 2.201 1.354 0.6882 1.0604 0.9777 20190TIP3 OH231468 7.765 0.372 11.350 -0.4413 -0.2340 0.6730 20190TIP3 H131469 7.753 0.308 11.280 1.7053 -0.1096 0.1177 20190TIP3 H231470 7.707 0.341 11.420 -0.4449 -2.0480 -0.0548 20191TIP3 OH231471 12.092 2.843 1.676 -0.8795 -0.9094 -0.1898 20191TIP3 H131472 0.060 2.867 1.687 -1.1397 0.8723 -1.5227 20191TIP3 H231473 12.044 2.907 1.729 -1.3844 -1.9584 0.6736 20192TIP3 OH231474 9.300 9.153 11.429 -0.4728 -0.1020 -0.1216 20192TIP3 H131475 9.308 9.066 11.389 -1.2785 -0.1826 -0.1176 20192TIP3 H231476 9.329 9.213 11.360 -2.1402 -0.2181 -0.9942 20193TIP3 OH231477 10.778 2.968 14.478 0.5575 -0.2677 -0.3342 20193TIP3 H131478 10.723 2.899 14.515 -1.5827 0.4596 -1.9583 20193TIP3 H231479 10.799 3.024 14.553 -0.5532 -0.8043 0.4171 20194TIP3 OH231480 1.236 8.235 1.630 -0.2655 -0.0464 0.7118 20194TIP3 H131481 1.314 8.280 1.598 -1.0336 1.1009 0.3810 20194TIP3 H231482 1.170 8.253 1.564 -1.3764 0.7885 1.9935 20195TIP3 OH231483 2.410 0.358 15.268 -0.3455 0.4520 0.1815 20195TIP3 H131484 2.377 0.329 15.353 -1.3535 -0.0708 -0.3650 20195TIP3 H231485 2.437 0.449 15.282 -1.8662 0.8507 0.7222 20196TIP3 OH231486 2.796 0.965 15.371 0.1960 -0.0800 0.7036 20196TIP3 H131487 2.878 0.930 15.407 1.2118 1.6298 0.1826 20196TIP3 H231488 2.782 0.916 15.291 0.6632 -0.4510 0.8423 20197TIP3 OH231489 1.564 1.024 0.641 -0.3917 -0.4929 0.1567 20197TIP3 H131490 1.619 1.035 0.563 0.1074 -1.8165 0.2864 20197TIP3 H231491 1.476 1.009 0.607 0.2274 -3.7926 -0.3921 20198TIP3 OH231492 5.532 0.173 9.787 0.1585 0.3109 0.1964 20198TIP3 H131493 5.488 0.122 9.855 -0.1949 -0.3176 -0.4954 20198TIP3 H231494 5.613 0.125 9.770 0.1774 0.3867 0.0699 20199TIP3 OH231495 5.405 1.581 11.557 0.1985 -0.0160 0.5419 20199TIP3 H131496 5.489 1.536 11.543 0.0148 -0.5621 1.1761 20199TIP3 H231497 5.421 1.671 11.527 0.3173 -0.6849 -1.5344 20200TIP3 OH231498 5.204 7.873 14.653 -0.1780 0.3808 -0.2118 20200TIP3 H131499 5.286 7.851 14.696 -0.1137 1.1304 0.0700 20200TIP3 H231500 5.211 7.834 14.566 0.2300 -0.0515 0.0111 20201TIP3 OH231501 4.646 11.446 4.210 0.3729 0.3456 -0.9676 20201TIP3 H131502 4.662 11.423 4.301 2.3519 0.1622 -1.3164 20201TIP3 H231503 4.551 11.459 4.205 -0.3213 -3.0081 0.3535 20202TIP3 OH231504 10.988 9.059 0.919 -0.0868 -0.2208 0.4433 20202TIP3 H131505 10.998 9.141 0.966 1.1885 -0.5288 0.7673 20202TIP3 H231506 11.053 9.064 0.848 -1.5419 -0.0261 -0.9501 20203TIP3 OH231507 5.178 4.645 2.168 -0.0015 0.6073 -0.1978 20203TIP3 H131508 5.095 4.661 2.124 0.9903 -0.3585 -2.5737 20203TIP3 H231509 5.240 4.629 2.097 1.5950 -1.6798 1.5837 20204TIP3 OH231510 5.121 10.372 2.960 -0.2844 -0.8081 0.7046 20204TIP3 H131511 5.057 10.355 2.890 -3.0901 3.1990 1.9145 20204TIP3 H231512 5.150 10.462 2.945 2.0068 -1.1293 2.6111 20205TIP3 OH231513 11.758 4.313 6.104 0.3123 -0.2643 0.2949 20205TIP3 H131514 11.800 4.371 6.167 -0.6729 -0.6276 1.3160 20205TIP3 H231515 11.671 4.297 6.140 0.2984 -1.7902 -0.3384 20206TIP3 OH231516 2.927 6.824 14.123 -0.0498 -0.2011 0.0282 20206TIP3 H131517 2.953 6.799 14.211 2.2064 0.1308 -0.4745 20206TIP3 H231518 2.847 6.876 14.135 -0.5409 -1.2615 1.7131 20207TIP3 OH231519 4.253 9.069 13.698 -0.0763 -0.1465 -0.1799 20207TIP3 H131520 4.213 9.145 13.655 -0.8593 1.2556 2.7714 20207TIP3 H231521 4.347 9.089 13.698 0.3633 -1.5131 -3.4906 20208TIP3 OH231522 5.205 0.434 9.098 0.4311 -0.1504 -0.7227 20208TIP3 H131523 5.204 0.400 9.008 1.7679 -0.6585 -0.5789 20208TIP3 H231524 5.233 0.359 9.151 -1.3336 -0.1454 0.2816 20209TIP3 OH231525 8.679 9.227 1.249 0.1921 0.3780 -0.0219 20209TIP3 H131526 8.670 9.180 1.166 1.3291 0.8645 -0.4303 20209TIP3 H231527 8.606 9.195 1.302 -0.7083 0.2560 -1.2915 20210TIP3 OH231528 7.667 11.401 2.897 -0.1251 -0.1095 0.2917 20210TIP3 H131529 7.667 11.391 2.992 -0.8249 -2.5932 0.0985 20210TIP3 H231530 7.648 11.494 2.883 0.4482 0.4137 2.5504 20211TIP3 OH231531 0.178 8.898 3.679 0.1829 -0.4591 0.5443 20211TIP3 H131532 0.107 8.860 3.732 -0.1449 0.8917 1.1016 20211TIP3 H231533 0.258 8.860 3.716 -0.2167 -2.1796 -0.2389 20212TIP3 OH231534 3.409 0.216 15.016 -0.0038 -0.4246 0.7685 20212TIP3 H131535 3.499 0.210 15.046 1.1918 -0.0825 -2.4048 20212TIP3 H231536 3.395 0.137 14.964 -0.3291 1.0529 -1.5389 20213TIP3 OH231537 2.146 11.124 12.839 0.9694 0.2217 0.0381 20213TIP3 H131538 2.059 11.142 12.803 0.9309 -0.3787 -0.1776 20213TIP3 H231539 2.129 11.073 12.918 1.2026 -3.2190 -1.9551 20214TIP3 OH231540 1.265 11.188 13.635 -0.0958 -0.1024 -0.2646 20214TIP3 H131541 1.220 11.127 13.694 0.1519 -1.9207 -1.8592 20214TIP3 H231542 1.317 11.243 13.693 -2.0578 0.1265 1.4156 20215TIP3 OH231543 10.550 2.900 9.734 0.0339 0.1570 0.7432 20215TIP3 H131544 10.612 2.827 9.743 0.6128 0.5897 0.3072 20215TIP3 H231545 10.546 2.916 9.640 0.0562 0.8074 0.8492 20216TIP3 OH231546 2.073 6.323 1.500 -0.1531 0.1484 -0.3545 20216TIP3 H131547 2.089 6.418 1.501 -1.3640 0.3639 0.0361 20216TIP3 H231548 1.988 6.313 1.543 -0.5910 -1.0060 -1.4449 20217TIP3 OH231549 7.242 4.315 3.033 -0.1744 0.8748 0.1810 20217TIP3 H131550 7.260 4.361 2.951 -1.6138 0.7167 -0.2445 20217TIP3 H231551 7.308 4.348 3.094 1.5013 0.3119 -1.2682 20218TIP3 OH231552 10.531 8.763 5.961 -0.0252 -0.3846 -0.4271 20218TIP3 H131553 10.548 8.677 5.921 1.1694 0.1341 -1.1114 20218TIP3 H231554 10.604 8.818 5.931 1.3908 -0.1196 3.0358 20219TIP3 OH231555 5.761 7.039 13.172 -0.1422 -0.6352 -0.2033 20219TIP3 H131556 5.818 6.967 13.199 -2.0822 -2.1646 0.0124 20219TIP3 H231557 5.805 7.117 13.206 0.9807 -1.8818 1.4278 20220TIP3 OH231558 8.089 10.789 11.062 -0.7800 0.2208 0.0861 20220TIP3 H131559 8.159 10.823 11.119 -1.1445 -0.4845 0.9727 20220TIP3 H231560 8.091 10.695 11.076 -0.8383 0.0271 -1.1440 20221TIP3 OH231561 9.172 11.409 15.037 -0.1652 0.4564 0.0562 20221TIP3 H131562 9.231 11.484 15.025 0.4122 0.2108 1.2081 20221TIP3 H231563 9.098 11.445 15.086 0.7109 0.0345 1.7469 20222TIP3 OH231564 10.377 3.690 14.559 -0.3952 0.1088 -0.3060 20222TIP3 H131565 10.284 3.686 14.581 -0.4165 -1.5464 -0.5162 20222TIP3 H231566 10.390 3.776 14.521 -1.5482 0.8931 0.9885 20223TIP3 OH231567 9.208 1.899 1.237 -0.1344 0.1733 -0.2500 20223TIP3 H131568 9.160 1.892 1.320 -2.0291 0.1707 -1.2691 20223TIP3 H231569 9.184 1.985 1.203 1.3891 0.5740 -0.3739 20224TIP3 OH231570 11.083 5.102 5.138 -0.6458 0.1147 0.7348 20224TIP3 H131571 11.089 5.197 5.135 -0.6651 0.0829 -0.8164 20224TIP3 H231572 11.115 5.072 5.053 1.6087 -1.3992 1.9832 20225TIP3 OH231573 9.457 4.707 2.305 -0.1171 0.1875 0.3282 20225TIP3 H131574 9.538 4.751 2.278 -0.1014 0.6375 1.0946 20225TIP3 H231575 9.404 4.777 2.344 -0.2099 -0.4094 1.2969 20226TIP3 OH231576 9.807 9.660 13.019 0.7848 0.7171 -0.2752 20226TIP3 H131577 9.802 9.630 13.110 0.6907 0.6957 -0.2879 20226TIP3 H231578 9.717 9.685 12.997 0.6758 0.0645 -0.5926 20227TIP3 OH231579 6.614 5.541 12.012 0.3422 -0.2861 -0.7436 20227TIP3 H131580 6.546 5.575 12.070 -1.2015 2.4289 -3.8061 20227TIP3 H231581 6.684 5.606 12.018 1.4094 -1.4727 0.0895 20228TIP3 OH231582 7.610 11.385 14.024 0.0759 0.0015 0.0353 20228TIP3 H131583 7.698 11.400 14.061 -0.3087 1.1712 0.5276 20228TIP3 H231584 7.589 11.295 14.049 0.9662 -0.1535 0.2722 20229TIP3 OH231585 9.359 8.126 12.600 0.7987 0.1738 0.7661 20229TIP3 H131586 9.361 8.060 12.530 0.3266 -1.9245 2.5845 20229TIP3 H231587 9.265 8.141 12.614 0.8993 2.2706 -0.4583 20230TIP3 OH231588 0.307 0.861 13.801 0.1313 -0.3374 0.0757 20230TIP3 H131589 0.287 0.864 13.708 -0.6500 1.3445 0.2804 20230TIP3 H231590 0.228 0.891 13.845 0.2720 -1.6527 1.3485 20231TIP3 OH231591 2.775 3.869 12.712 -0.0138 0.2819 -0.0894 20231TIP3 H131592 2.815 3.796 12.760 -0.1992 0.2687 0.0481 20231TIP3 H231593 2.840 3.938 12.714 -0.5747 0.8168 1.4786 20232TIP3 OH231594 9.937 3.138 2.351 0.1242 0.1423 -0.2835 20232TIP3 H131595 9.997 3.077 2.393 -0.7309 0.5046 1.5629 20232TIP3 H231596 9.888 3.084 2.288 1.5450 -0.3766 -0.9956 20233TIP3 OH231597 4.653 2.628 13.036 0.3713 0.1544 -0.1461 20233TIP3 H131598 4.697 2.549 13.068 -1.1262 -0.8141 -0.3813 20233TIP3 H231599 4.570 2.630 13.083 -0.6861 0.2004 -1.9271 20234TIP3 OH231600 8.797 5.263 1.049 0.0223 -0.5094 -0.2801 20234TIP3 H131601 8.883 5.219 1.049 -0.5504 -1.7791 2.0529 20234TIP3 H231602 8.736 5.196 1.078 -1.4928 0.8678 -0.1491 20235TIP3 OH231603 6.350 5.787 0.258 -0.5883 -0.0132 0.3940 20235TIP3 H131604 6.414 5.857 0.244 0.0094 -0.5987 0.1091 20235TIP3 H231605 6.404 5.708 0.267 -1.3099 -0.6450 -0.6378 20236TIP3 OH231606 3.568 3.978 10.186 0.4727 -0.1559 -0.3444 20236TIP3 H131607 3.536 3.889 10.171 0.4145 -0.0079 -1.1565 20236TIP3 H231608 3.546 3.996 10.277 -0.6657 -0.5202 -0.5264 20237TIP3 OH231609 0.447 3.644 4.992 0.2573 -0.6569 -0.5130 20237TIP3 H131610 0.440 3.709 5.062 1.0899 -1.0603 -0.0399 20237TIP3 H231611 0.412 3.688 4.914 0.3186 0.1749 -0.0773 20238TIP3 OH231612 0.854 11.639 9.518 0.6339 -0.2856 0.3077 20238TIP3 H131613 0.842 11.694 9.595 0.9618 -0.0389 0.1870 20238TIP3 H231614 0.935 11.671 9.478 0.1652 -0.0343 -0.4593 20239TIP3 OH231615 10.672 6.686 2.869 -0.1755 0.4985 0.3842 20239TIP3 H131616 10.755 6.726 2.840 -0.2053 -0.3690 -0.9896 20239TIP3 H231617 10.692 6.593 2.875 -0.5707 0.4996 1.8646 20240TIP3 OH231618 2.918 10.153 11.655 -0.5412 0.0113 -0.0517 20240TIP3 H131619 2.947 10.067 11.683 0.9425 0.5875 0.2340 20240TIP3 H231620 2.885 10.139 11.566 3.1465 -0.2723 -1.5495 20241TIP3 OH231621 6.571 10.559 13.915 -0.2266 -0.3260 0.1426 20241TIP3 H131622 6.532 10.476 13.940 0.5038 -0.9441 -0.6961 20241TIP3 H231623 6.611 10.542 13.830 1.2811 0.4474 0.6548 20242TIP3 OH231624 7.915 5.911 12.955 0.0721 0.0819 0.3572 20242TIP3 H131625 7.854 5.898 12.882 -0.0377 -0.5558 0.5619 20242TIP3 H231626 7.872 5.977 13.009 0.7591 1.5591 -0.8150 20243TIP3 OH231627 10.945 8.643 14.565 -0.3379 0.5115 -0.2134 20243TIP3 H131628 10.871 8.618 14.510 -1.4540 0.3928 1.2813 20243TIP3 H231629 10.966 8.564 14.614 1.1860 0.3774 -1.0340 20244TIP3 OH231630 7.807 11.366 10.169 0.5311 -0.4328 -0.1706 20244TIP3 H131631 7.809 11.459 10.190 -0.6258 -0.2076 -0.9160 20244TIP3 H231632 7.753 11.361 10.090 -0.2128 -1.8229 0.3906 20245TIP3 OH231633 9.719 3.056 14.437 -0.0205 0.1539 0.2312 20245TIP3 H131634 9.782 3.068 14.508 -0.4177 0.5058 0.5338 20245TIP3 H231635 9.772 3.055 14.357 0.4634 -0.5407 0.5496 20246TIP3 OH231636 11.054 4.563 12.859 0.3239 -0.6480 -0.0866 20246TIP3 H131637 11.029 4.541 12.949 -2.3377 -2.1381 -1.0825 20246TIP3 H231638 11.057 4.479 12.814 -1.2287 0.2264 -1.9907 20247TIP3 OH231639 0.675 7.622 2.424 0.1080 0.1390 -0.2699 20247TIP3 H131640 0.658 7.695 2.364 -0.3558 0.3837 0.1486 20247TIP3 H231641 0.740 7.656 2.486 0.2485 0.0370 -0.3604 20248TIP3 OH231642 3.704 0.467 2.474 0.5791 -0.2779 0.1934 20248TIP3 H131643 3.669 0.420 2.399 0.6859 1.3274 -0.9196 20248TIP3 H231644 3.730 0.399 2.536 -0.4481 -1.6099 -0.7871 20249TIP3 OH231645 0.175 2.575 14.225 -0.1150 -0.1496 0.1762 20249TIP3 H131646 0.102 2.565 14.285 -2.0766 -0.2026 -2.0781 20249TIP3 H231647 0.202 2.666 14.235 -0.3775 -0.1634 1.1175 20250TIP3 OH231648 4.718 10.012 3.929 -0.5575 -0.1123 -0.4464 20250TIP3 H131649 4.689 9.996 4.019 -1.8540 1.5103 -0.5359 20250TIP3 H231650 4.668 9.950 3.876 0.1096 -0.9787 -0.0867 20251TIP3 OH231651 5.706 9.782 10.002 0.0903 -0.1134 -0.0994 20251TIP3 H131652 5.794 9.801 9.970 -0.5146 -0.4714 -2.1026 20251TIP3 H231653 5.656 9.861 9.980 0.0186 0.3546 1.6114 20252TIP3 OH231654 10.906 1.423 11.720 0.2459 -0.4456 0.0433 20252TIP3 H131655 10.897 1.359 11.791 -0.3504 -1.5178 -0.9795 20252TIP3 H231656 11.000 1.436 11.712 0.4224 -1.6942 -0.1519 20253TIP3 OH231657 3.510 2.993 4.321 0.6308 -0.1632 -0.3292 20253TIP3 H131658 3.475 2.919 4.370 1.1544 -1.4613 -1.8496 20253TIP3 H231659 3.581 2.956 4.268 -0.6174 0.8962 -2.9168 20254TIP3 OH231660 6.624 10.899 13.936 -0.2401 0.5382 0.2292 20254TIP3 H131661 6.629 10.851 13.853 0.0527 1.1936 -0.1445 20254TIP3 H231662 6.699 10.959 13.934 -0.4254 0.7998 0.8144 20255TIP3 OH231663 0.593 11.177 10.461 0.2333 -0.7847 -0.3649 20255TIP3 H131664 0.682 11.211 10.463 0.2703 -0.9047 0.0980 20255TIP3 H231665 0.551 11.223 10.388 0.5351 -0.3932 -0.2935 20256TIP3 OH231666 4.502 10.661 15.397 0.1209 -0.7319 0.0558 20256TIP3 H131667 4.542 10.582 15.433 3.1309 1.3328 1.7390 20256TIP3 H231668 4.571 10.700 15.344 -1.3755 0.6404 -0.9729 20257TIP3 OH231669 0.398 6.211 10.558 0.2178 0.0970 0.0183 20257TIP3 H131670 0.426 6.135 10.609 1.2339 0.8897 0.6652 20257TIP3 H231671 0.365 6.174 10.476 -0.7924 -1.1523 0.9412 20258TIP3 OH231672 6.377 11.093 10.457 0.2800 0.4917 -0.2931 20258TIP3 H131673 6.381 11.169 10.398 2.1894 -0.1030 -1.0192 20258TIP3 H231674 6.386 11.129 10.544 -1.5388 1.2972 -0.3875 20259TIP3 OH231675 2.029 8.793 5.256 0.7470 0.7167 -0.5090 20259TIP3 H131676 2.001 8.863 5.315 0.7828 0.1949 0.1434 20259TIP3 H231677 2.049 8.719 5.314 -1.1109 -0.4823 -1.2848 20260TIP3 OH231678 8.681 0.291 11.410 0.4418 -0.2587 -0.2021 20260TIP3 H131679 8.677 0.205 11.451 -0.7952 -0.6134 -1.0002 20260TIP3 H231680 8.668 0.274 11.317 -2.4604 0.9496 -0.1221 20261TIP3 OH231681 5.869 0.147 3.364 0.0515 0.1375 0.2098 20261TIP3 H131682 5.942 0.164 3.305 0.2277 1.7008 0.8316 20261TIP3 H231683 5.856 0.230 3.410 -0.7398 -0.7436 1.6304 20262TIP3 OH231684 4.162 1.441 15.212 -0.3816 0.0453 -0.7018 20262TIP3 H131685 4.141 1.372 15.275 0.8273 -0.4829 -0.8611 20262TIP3 H231686 4.173 1.519 15.266 -1.5233 0.0900 -0.4962 20263TIP3 OH231687 10.943 2.128 12.269 0.1921 0.4237 0.0536 20263TIP3 H131688 10.848 2.133 12.265 0.0111 -1.8543 0.1757 20263TIP3 H231689 10.964 2.130 12.363 -0.0497 -2.0375 0.2436 20264TIP3 OH231690 8.682 0.313 13.644 0.5800 0.1091 0.1501 20264TIP3 H131691 8.689 0.408 13.654 1.5687 0.1285 -0.5720 20264TIP3 H231692 8.588 0.297 13.641 0.3578 1.3828 -2.2610 20265TIP3 OH231693 3.510 0.567 4.887 -0.2301 0.2359 0.0587 20265TIP3 H131694 3.574 0.638 4.887 1.1543 -0.9484 0.1173 20265TIP3 H231695 3.535 0.512 4.813 -1.8601 0.2921 -0.5638 20266TIP3 OH231696 8.986 4.752 12.739 0.1123 0.3177 0.0726 20266TIP3 H131697 8.908 4.774 12.688 0.4897 2.1992 0.2510 20266TIP3 H231698 8.969 4.664 12.772 -1.3033 0.1308 -1.0653 20267TIP3 OH231699 2.173 10.396 6.240 0.2754 0.1315 0.0032 20267TIP3 H131700 2.188 10.342 6.318 1.2564 0.0818 -0.2094 20267TIP3 H231701 2.081 10.423 6.247 0.1097 -0.5866 0.7244 20268TIP3 OH231702 3.725 0.914 13.899 -0.4040 -0.3778 -1.0856 20268TIP3 H131703 3.773 0.983 13.855 1.8487 -0.9955 0.2427 20268TIP3 H231704 3.761 0.912 13.988 -3.0288 -0.7976 0.0795 20269TIP3 OH231705 3.166 8.540 11.380 -0.1909 -0.1597 -0.4527 20269TIP3 H131706 3.241 8.599 11.371 0.6027 -1.2393 -1.1586 20269TIP3 H231707 3.092 8.598 11.401 1.1004 0.8015 1.7894 20270TIP3 OH231708 9.822 8.655 13.915 -0.5355 0.0506 -0.5514 20270TIP3 H131709 9.847 8.627 14.004 -1.2098 -0.6347 -0.5747 20270TIP3 H231710 9.727 8.646 13.913 -0.5891 0.6992 -1.1380 20271TIP3 OH231711 1.896 9.422 9.587 0.3339 0.0043 -0.4267 20271TIP3 H131712 1.950 9.418 9.665 0.7353 -2.0183 -0.7603 20271TIP3 H231713 1.924 9.347 9.534 -1.6750 -0.1652 -1.3431 20272TIP3 OH231714 11.658 11.449 11.824 -0.4018 0.0442 -0.0272 20272TIP3 H131715 11.752 11.439 11.842 -0.3269 0.0243 -0.4097 20272TIP3 H231716 11.616 11.442 11.910 -0.0579 -0.0071 0.1398 20273TIP3 OH231717 2.510 8.986 1.804 -0.2556 -0.7743 -0.0037 20273TIP3 H131718 2.521 9.026 1.717 -0.1408 1.0787 0.8108 20273TIP3 H231719 2.455 8.910 1.788 0.7972 -1.2048 -1.8770 20274TIP3 OH231720 7.386 9.436 2.757 0.4340 -0.5191 0.0499 20274TIP3 H131721 7.333 9.431 2.678 -0.0603 0.0917 0.3297 20274TIP3 H231722 7.333 9.391 2.824 0.9867 -1.3042 -0.0360 20275TIP3 OH231723 11.128 6.180 10.130 -0.2275 0.0902 -0.2245 20275TIP3 H131724 11.146 6.274 10.127 0.3113 0.0211 0.5004 20275TIP3 H231725 11.129 6.152 10.039 1.1145 0.5181 -0.3565 20276TIP3 OH231726 11.548 4.177 1.764 0.1559 -0.8387 -0.0490 20276TIP3 H131727 11.590 4.126 1.694 0.4397 -0.9789 0.2229 20276TIP3 H231728 11.463 4.135 1.776 0.0355 -0.7080 -0.4307 20277TIP3 OH231729 7.956 5.338 4.035 -0.0320 -0.4835 0.3462 20277TIP3 H131730 7.950 5.253 3.990 -0.1659 -0.2059 -0.1662 20277TIP3 H231731 7.959 5.402 3.965 2.4358 -0.1707 0.6327 20278TIP3 OH231732 9.413 4.745 1.673 0.3209 0.1073 0.3667 20278TIP3 H131733 9.447 4.755 1.584 0.0315 -0.3916 0.1932 20278TIP3 H231734 9.372 4.828 1.693 -0.2319 -0.0100 -0.2398 20279TIP3 OH231735 3.042 0.269 1.817 -0.0935 -0.7365 0.2745 20279TIP3 H131736 3.054 0.338 1.883 -0.1207 -0.8259 0.3728 20279TIP3 H231737 3.025 0.190 1.868 -0.2832 -0.7721 0.1550 20280TIP3 OH231738 5.032 6.300 5.975 -0.1975 0.6079 -0.0138 20280TIP3 H131739 5.005 6.215 5.939 1.0930 0.1026 0.1424 20280TIP3 H231740 4.952 6.352 5.977 -1.1769 -0.8752 0.6584 20281TIP3 OH231741 10.113 6.793 10.639 0.3570 0.3616 0.2649 20281TIP3 H131742 10.134 6.703 10.663 -0.7260 -0.6986 -2.3227 20281TIP3 H231743 10.074 6.830 10.718 -0.7837 -2.0114 0.9275 20282TIP3 OH231744 1.532 0.995 2.595 0.0537 0.0484 -0.1339 20282TIP3 H131745 1.451 0.989 2.645 0.4012 0.2734 0.4812 20282TIP3 H231746 1.567 1.082 2.616 0.4035 -0.0098 -0.4628 20283TIP3 OH231747 10.625 10.725 0.456 0.0854 0.1127 0.6724 20283TIP3 H131748 10.687 10.682 0.515 2.1675 0.7081 -0.9421 20283TIP3 H231749 10.582 10.653 0.410 -1.2617 -0.3424 2.5371 20284TIP3 OH231750 3.120 8.727 3.440 0.2948 0.3236 -0.1258 20284TIP3 H131751 3.122 8.803 3.381 1.9242 -0.3981 -1.0804 20284TIP3 H231752 3.212 8.714 3.464 -0.1030 -0.6754 0.9136 20285TIP3 OH231753 0.703 11.760 10.177 -0.0717 0.1122 -0.4115 20285TIP3 H131754 0.702 11.808 10.095 0.2754 -0.4604 -0.7585 20285TIP3 H231755 0.633 11.695 10.168 -0.5789 0.5814 0.0783 20286TIP3 OH231756 0.556 1.446 14.605 0.5960 0.2762 -0.1173 20286TIP3 H131757 0.611 1.521 14.627 1.3326 0.9231 -3.6173 20286TIP3 H231758 0.497 1.479 14.537 -1.3240 -1.5214 0.5735 20287TIP3 OH231759 9.306 9.924 11.780 0.1798 -0.4698 -0.4949 20287TIP3 H131760 9.375 9.938 11.716 -0.9735 1.7481 -1.3474 20287TIP3 H231761 9.305 9.829 11.794 1.5944 -0.8325 -2.4621 20288TIP3 OH231762 11.419 1.653 14.536 -0.0632 -0.2759 -0.3728 20288TIP3 H131763 11.325 1.649 14.553 -0.5928 1.4440 -2.4638 20288TIP3 H231764 11.449 1.728 14.587 0.0060 -0.2230 -0.4932 20289TIP3 OH231765 1.431 11.580 12.920 0.5074 -0.2588 0.2959 20289TIP3 H131766 1.448 11.548 12.831 -1.0622 0.0419 -0.1492 20289TIP3 H231767 1.513 11.623 12.946 1.5580 -1.8020 -0.3354 20290TIP3 OH231768 4.295 11.490 2.322 -0.3752 -0.2278 -0.2824 20290TIP3 H131769 4.378 11.449 2.346 -0.8000 -0.6336 0.5595 20290TIP3 H231770 4.314 11.539 2.242 0.7506 -0.0542 0.0736 20291TIP3 OH231771 0.235 3.921 4.099 -0.5579 0.2673 0.3770 20291TIP3 H131772 0.208 4.011 4.079 -1.3025 -0.2332 -1.0231 20291TIP3 H231773 0.330 3.926 4.108 -0.6349 1.2627 0.7208 20292TIP3 OH231774 0.851 0.358 3.739 -0.6173 -0.1415 0.1474 20292TIP3 H131775 0.906 0.358 3.660 1.1275 -1.0327 1.2990 20292TIP3 H231776 0.784 0.292 3.722 0.7121 -1.5189 -0.0107 20293TIP3 OH231777 5.514 4.428 2.373 0.1117 0.9213 -0.4061 20293TIP3 H131778 5.459 4.457 2.446 0.7235 0.0867 0.4109 20293TIP3 H231779 5.559 4.508 2.345 -0.2318 1.2810 0.0398 20294TIP3 OH231780 0.100 7.921 13.426 0.7059 -0.2899 -0.2172 20294TIP3 H131781 0.021 7.955 13.384 0.8156 1.2279 0.7262 20294TIP3 H231782 0.159 7.900 13.353 0.9509 2.4017 -0.8766 20295TIP3 OH231783 4.962 3.635 3.882 0.4452 0.1835 0.3828 20295TIP3 H131784 5.023 3.581 3.932 0.4529 -0.3882 -0.2412 20295TIP3 H231785 4.886 3.645 3.940 1.8212 2.4947 1.9776 20296TIP3 OH231786 6.753 0.723 11.755 0.3306 -0.1320 -0.4345 20296TIP3 H131787 6.775 0.674 11.834 0.9468 1.9811 0.7702 20296TIP3 H231788 6.673 0.683 11.723 -0.8211 -0.0540 2.1738 20297TIP3 OH231789 6.694 2.415 0.503 -0.0513 0.2030 -0.6358 20297TIP3 H131790 6.781 2.414 0.463 1.8553 1.7596 2.9942 20297TIP3 H231791 6.680 2.326 0.533 1.4983 0.4075 0.8675 20298TIP3 OH231792 10.901 7.701 3.789 -0.1211 -0.0834 -0.2152 20298TIP3 H131793 10.898 7.754 3.709 0.6760 -1.1249 -0.9673 20298TIP3 H231794 10.993 7.701 3.815 -0.4737 0.8473 1.1564 20299TIP3 OH231795 10.833 10.505 15.253 0.2072 0.0014 0.3210 20299TIP3 H131796 10.904 10.569 15.239 -0.9559 1.4127 0.6032 20299TIP3 H231797 10.878 10.422 15.265 1.8192 0.8518 0.4911 20300TIP3 OH231798 0.730 7.286 10.074 0.0712 -0.2560 0.7994 20300TIP3 H131799 0.652 7.332 10.043 0.7328 0.5189 0.2919 20300TIP3 H231800 0.795 7.354 10.087 0.7800 -0.9432 0.8995 20301TIP3 OH231801 7.676 9.402 14.158 -0.1569 0.5142 0.6007 20301TIP3 H131802 7.738 9.332 14.179 -0.8941 -0.2134 0.4222 20301TIP3 H231803 7.618 9.363 14.092 -0.3232 1.4398 0.1781 20302TIP3 OH231804 0.056 6.224 0.047 0.2870 -0.8636 -0.2477 20302TIP3 H131805 0.142 6.254 0.016 -0.4162 1.4373 -0.1379 20302TIP3 H231806 12.117 6.266 15.449 -0.8502 -0.7177 1.0314 20303TIP3 OH231807 2.759 8.124 2.393 -0.0690 0.1046 0.0802 20303TIP3 H131808 2.759 8.219 2.408 -1.0160 -0.1819 2.4342 20303TIP3 H231809 2.829 8.091 2.450 -0.8923 -0.7251 0.6500 20304TIP3 OH231810 8.710 0.651 2.922 0.3084 -0.2825 0.1268 20304TIP3 H131811 8.711 0.655 2.826 1.1032 0.1851 0.1431 20304TIP3 H231812 8.668 0.733 2.949 0.6613 -0.1214 0.1873 20305TIP3 OH231813 8.727 0.626 12.555 0.3868 0.4011 0.0063 20305TIP3 H131814 8.751 0.542 12.595 -1.4530 -0.3054 -0.3066 20305TIP3 H231815 8.781 0.690 12.601 0.5724 -0.7513 1.4656 20306TIP3 OH231816 6.540 10.032 3.682 -0.1956 0.4467 -0.0863 20306TIP3 H131817 6.507 9.974 3.751 -0.0367 -0.3130 -0.6274 20306TIP3 H231818 6.596 9.975 3.629 -0.2140 1.0505 -0.7633 20307TIP3 OH231819 8.824 9.008 3.565 0.2559 0.2387 0.3065 20307TIP3 H131820 8.903 8.990 3.616 0.1617 1.2515 0.8168 20307TIP3 H231821 8.791 8.921 3.543 1.1863 -0.2063 0.5833 20308TIP3 OH231822 9.641 9.976 11.280 -0.1422 -0.1021 0.1363 20308TIP3 H131823 9.615 10.062 11.312 1.0513 0.4309 -0.2707 20308TIP3 H231824 9.569 9.918 11.306 -0.4309 0.7953 1.4194 20309TIP3 OH231825 2.346 6.176 14.214 0.0141 0.2184 -0.1428 20309TIP3 H131826 2.262 6.171 14.169 -0.7394 -1.3994 1.3283 20309TIP3 H231827 2.394 6.099 14.182 0.0219 -0.1457 0.7307 20310TIP3 OH231828 5.713 7.608 10.257 0.8408 -0.2373 -0.3612 20310TIP3 H131829 5.725 7.591 10.350 0.3155 -1.6736 -0.5293 20310TIP3 H231830 5.747 7.697 10.244 -0.8933 0.7934 1.5588 20311TIP3 OH231831 11.840 2.040 10.761 0.7370 -0.6816 0.6768 20311TIP3 H131832 11.797 2.003 10.837 -0.1229 1.0336 1.0808 20311TIP3 H231833 11.827 2.135 10.770 1.6573 -0.3592 -0.9768 20312TIP3 OH231834 10.515 10.047 10.742 0.4496 0.3655 0.1592 20312TIP3 H131835 10.561 10.129 10.722 0.9363 0.0630 0.0194 20312TIP3 H231836 10.457 10.069 10.815 -0.5661 1.2199 -0.8661 20313TIP3 OH231837 0.974 6.889 3.503 0.1836 -0.0360 0.1317 20313TIP3 H131838 1.054 6.890 3.450 0.2830 1.1901 0.2789 20313TIP3 H231839 1.005 6.866 3.591 0.9346 3.4421 0.9301 20314TIP3 OH231840 8.123 5.267 1.299 0.3504 -0.2140 0.1827 20314TIP3 H131841 8.167 5.306 1.224 1.2776 -2.2661 -0.3910 20314TIP3 H231842 8.049 5.326 1.316 0.7586 0.8960 -1.6140 20315TIP3 OH231843 10.759 9.892 3.763 0.3639 0.4501 0.0735 20315TIP3 H131844 10.670 9.898 3.729 0.7555 -1.2865 -1.3933 20315TIP3 H231845 10.811 9.949 3.706 0.3837 0.6131 0.2514 20316TIP3 OH231846 9.312 8.323 13.920 -0.2997 -1.1130 0.3369 20316TIP3 H131847 9.321 8.417 13.904 2.0612 -1.6217 -1.8570 20316TIP3 H231848 9.257 8.292 13.848 0.6078 -1.6985 -0.1113 20317TIP3 OH231849 1.931 0.497 10.872 -0.3853 0.1496 0.3344 20317TIP3 H131850 1.899 0.575 10.918 2.9820 0.5261 2.3686 20317TIP3 H231851 1.946 0.527 10.782 -0.9140 1.3044 0.6112 20318TIP3 OH231852 3.061 10.540 11.914 0.1921 0.2868 0.2775 20318TIP3 H131853 3.080 10.500 11.830 -0.2879 1.8072 -0.5951 20318TIP3 H231854 3.142 10.531 11.964 0.7469 0.0764 -0.6442 20319TIP3 OH231855 9.978 10.773 0.942 -0.4745 -0.4355 0.3862 20319TIP3 H131856 9.907 10.836 0.952 -2.7376 -2.5946 -0.8202 20319TIP3 H231857 9.976 10.747 0.850 0.9444 -1.6064 0.6322 20320TIP3 OH231858 0.045 4.288 10.388 0.1548 0.9735 -0.0550 20320TIP3 H131859 0.112 4.248 10.332 -0.0341 -1.2917 1.1986 20320TIP3 H231860 0.092 4.352 10.441 1.0032 0.6658 -0.4197 20321TIP3 OH231861 7.153 0.101 10.942 -0.0413 -0.1551 0.0696 20321TIP3 H131862 7.110 0.106 11.027 -1.3832 -0.4089 -0.5771 20321TIP3 H231863 7.171 0.008 10.930 0.7572 -0.0507 0.3452 20322TIP3 OH231864 7.560 0.409 9.942 0.2867 -0.3965 -0.5405 20322TIP3 H131865 7.473 0.369 9.932 0.2602 -0.3204 -0.6108 20322TIP3 H231866 7.567 0.470 9.869 0.0997 0.1431 -0.1199 20323TIP3 OH231867 0.055 2.840 5.173 0.1736 0.0775 0.6791 20323TIP3 H131868 0.137 2.791 5.165 -1.1588 -2.0663 -1.3371 20323TIP3 H231869 12.113 2.783 5.133 -2.0526 2.3405 0.8479 20324TIP3 OH231870 5.225 11.814 12.373 0.0169 0.5341 -0.3667 20324TIP3 H131871 5.310 11.777 12.395 -0.6745 -2.0910 -1.6068 20324TIP3 H231872 5.236 11.849 12.285 -0.2466 -0.1727 -0.6909 20325TIP3 OH231873 5.577 7.224 10.101 -0.1448 -0.3745 -0.3519 20325TIP3 H131874 5.639 7.288 10.066 -1.1211 -0.3156 -2.0519 20325TIP3 H231875 5.518 7.275 10.157 0.0196 -0.0663 -0.4607 20326TIP3 OH231876 9.193 9.297 14.960 0.0064 -0.0868 -0.1763 20326TIP3 H131877 9.164 9.383 14.991 1.7839 1.0806 -1.6135 20326TIP3 H231878 9.258 9.269 15.025 0.8074 0.5384 -0.6915 20327TIP3 OH231879 10.640 10.857 4.143 0.3188 0.2416 0.1375 20327TIP3 H131880 10.662 10.863 4.235 -0.5717 0.0230 0.3720 20327TIP3 H231881 10.556 10.902 4.135 0.1808 -0.1148 -0.4859 20328TIP3 OH231882 11.578 0.604 14.452 0.0863 -0.0074 0.2479 20328TIP3 H131883 11.537 0.522 14.424 -0.3085 0.3030 -0.0980 20328TIP3 H231884 11.657 0.577 14.499 -0.6112 -0.6301 1.0937 20329TIP3 OH231885 8.582 2.424 12.676 -0.0666 -0.3784 0.1608 20329TIP3 H131886 8.677 2.410 12.676 0.4292 2.3829 -0.6321 20329TIP3 H231887 8.552 2.385 12.594 0.2827 -1.6280 0.6052 20330TIP3 OH231888 2.228 4.352 11.513 0.3410 0.3771 -0.4796 20330TIP3 H131889 2.136 4.375 11.525 0.1245 -0.9808 0.7890 20330TIP3 H231890 2.274 4.404 11.578 0.4523 0.9108 -0.9823 20331TIP3 OH231891 5.904 0.085 8.633 -0.6283 -0.0871 -0.5719 20331TIP3 H131892 5.836 0.041 8.583 -0.2673 0.3145 -1.4287 20331TIP3 H231893 5.969 0.017 8.650 -0.2594 0.0076 -1.5528 20332TIP3 OH231894 2.081 8.389 3.451 -0.4575 0.0054 -0.2129 20332TIP3 H131895 2.174 8.408 3.436 -0.3231 -1.0602 -0.8307 20332TIP3 H231896 2.077 8.358 3.541 -0.2941 0.5435 -0.0191 20333TIP3 OH231897 9.567 5.095 9.809 -0.5912 -0.3412 0.4053 20333TIP3 H131898 9.497 5.156 9.785 0.3822 0.1979 -1.2734 20333TIP3 H231899 9.564 5.090 9.904 -1.4214 1.4826 0.5129 20334TIP3 OH231900 5.563 7.898 10.120 0.8401 0.1691 0.0344 20334TIP3 H131901 5.531 7.986 10.099 1.5823 0.3912 -0.2245 20334TIP3 H231902 5.651 7.913 10.156 -0.1438 -0.2386 2.8295 20335TIP3 OH231903 0.836 3.748 3.714 -0.1815 -0.6711 0.2858 20335TIP3 H131904 0.884 3.748 3.797 0.6359 0.3716 -0.1563 20335TIP3 H231905 0.779 3.671 3.719 0.7050 -1.2965 1.3117 20336TIP3 OH231906 8.919 11.007 4.554 0.1386 -0.1960 -0.0795 20336TIP3 H131907 8.860 11.083 4.559 2.2097 1.6051 -1.1747 20336TIP3 H231908 8.976 11.017 4.630 1.5831 0.4487 -1.1959 20337TIP3 OH231909 10.340 9.765 2.081 0.3204 -0.7267 0.1435 20337TIP3 H131910 10.422 9.812 2.064 0.1520 0.0298 1.2838 20337TIP3 H231911 10.319 9.786 2.172 -0.9336 -1.2409 -0.0079 20338TIP3 OH231912 9.938 4.756 14.529 -0.0825 0.0823 -0.5554 20338TIP3 H131913 9.889 4.680 14.499 1.4627 -1.5247 0.8123 20338TIP3 H231914 9.903 4.775 14.616 -1.4101 1.8755 -1.4108 20339TIP3 OH231915 6.299 11.108 2.019 0.0011 0.5256 0.3937 20339TIP3 H131916 6.232 11.116 1.951 -0.4190 1.7959 0.9221 20339TIP3 H231917 6.349 11.190 2.012 0.7854 0.0823 0.7546 20340TIP3 OH231918 11.817 1.388 11.542 0.5921 -0.6530 0.4823 20340TIP3 H131919 11.850 1.383 11.632 -0.4477 -1.5529 0.8259 20340TIP3 H231920 11.891 1.359 11.488 0.6048 -2.0204 1.1954 20341TIP3 OH231921 0.501 11.057 1.512 0.5026 0.4749 0.2117 20341TIP3 H131922 0.455 11.134 1.480 -1.0944 -0.3531 0.3979 20341TIP3 H231923 0.487 11.058 1.606 -1.3322 -1.1005 0.0132 20342TIP3 OH231924 2.463 11.647 12.971 0.1858 0.3124 0.2165 20342TIP3 H131925 2.410 11.692 12.905 -1.9070 -0.5401 1.2113 20342TIP3 H231926 2.428 11.558 12.972 0.4903 0.1812 2.1063 20343TIP3 OH231927 9.251 1.241 4.082 -0.2391 -0.5903 -0.1038 20343TIP3 H131928 9.165 1.200 4.086 -1.1313 1.0891 -0.9538 20343TIP3 H231929 9.257 1.292 4.162 -0.4775 0.0862 -0.5093 20344TIP3 OH231930 4.909 2.873 14.660 0.0318 -0.3930 -0.4050 20344TIP3 H131931 4.871 2.870 14.748 -1.6512 1.2684 -1.0207 20344TIP3 H231932 4.906 2.965 14.635 -1.1705 -1.0243 -2.8764 20345TIP3 OH231933 0.833 2.923 4.496 -0.2828 -0.2511 0.8023 20345TIP3 H131934 0.742 2.946 4.478 -0.0246 -0.2126 -0.5959 20345TIP3 H231935 0.877 3.007 4.508 -0.5686 -0.2955 2.3268 20346TIP3 OH231936 10.306 8.074 2.672 0.6224 -0.2737 0.1333 20346TIP3 H131937 10.312 7.984 2.706 -0.9195 -0.1455 0.8343 20346TIP3 H231938 10.318 8.130 2.748 4.0302 0.2587 -0.6527 20347TIP3 OH231939 3.531 0.431 1.949 0.6693 0.6778 0.0729 20347TIP3 H131940 3.534 0.526 1.961 1.1267 0.7513 -0.5525 20347TIP3 H231941 3.615 0.410 1.908 0.5980 -0.0085 0.2742 20348TIP3 OH231942 2.114 10.385 12.742 -0.1513 0.2057 0.4157 20348TIP3 H131943 2.055 10.450 12.703 -1.8722 -1.6872 -0.2774 20348TIP3 H231944 2.184 10.375 12.678 -1.1314 -0.3439 -0.5860 20349TIP3 OH231945 6.091 0.854 10.200 0.1545 -0.1643 0.3580 20349TIP3 H131946 6.094 0.772 10.150 1.4034 0.0893 0.0070 20349TIP3 H231947 6.174 0.897 10.182 0.3039 0.3170 2.0270 20350TIP3 OH231948 1.112 5.378 5.501 -0.4368 0.1339 0.8181 20350TIP3 H131949 1.025 5.368 5.461 0.1092 0.9672 -0.6221 20350TIP3 H231950 1.158 5.440 5.444 0.7648 0.4918 2.1350 20351TIP3 OH231951 3.080 9.647 0.056 0.6369 -0.4286 0.1380 20351TIP3 H131952 3.060 9.610 0.142 0.8162 -2.9490 -0.8188 20351TIP3 H231953 2.997 9.684 0.025 0.9824 2.2819 2.0939 20352TIP3 OH231954 6.646 5.082 11.409 0.2209 -0.0747 -0.2558 20352TIP3 H131955 6.602 5.145 11.352 -0.6434 0.1305 0.6152 20352TIP3 H231956 6.739 5.108 11.406 0.2141 -0.1380 -1.6243 20353TIP3 OH231957 4.479 9.009 11.933 0.9161 -0.0044 -0.3296 20353TIP3 H131958 4.472 8.978 11.843 -0.6427 1.2690 -0.6817 20353TIP3 H231959 4.511 8.933 11.982 1.1934 -0.9008 -1.8287 20354TIP3 OH231960 11.667 10.960 9.737 0.5021 0.0900 0.0975 20354TIP3 H131961 11.649 10.869 9.713 0.7431 0.5061 -1.9053 20354TIP3 H231962 11.756 10.975 9.705 0.5884 0.9387 0.7176 20355TIP3 OH231963 10.996 6.114 12.795 -0.0905 -0.7780 0.1396 20355TIP3 H131964 10.934 6.095 12.724 -0.4181 -2.2475 0.7888 20355TIP3 H231965 10.946 6.170 12.855 0.0187 0.0336 -0.5029 20356TIP3 OH231966 12.027 5.615 4.093 -0.1820 -0.5985 -0.1140 20356TIP3 H131967 12.087 5.582 4.026 1.4636 -0.8701 1.3985 20356TIP3 H231968 11.995 5.698 4.058 -0.3660 -1.3254 -1.7529 20357TIP3 OH231969 1.701 9.344 3.008 0.5233 0.2329 -0.1808 20357TIP3 H131970 1.707 9.439 3.017 -2.7548 0.3898 2.1884 20357TIP3 H231971 1.610 9.329 2.980 0.7924 -2.2310 0.0800 20358TIP3 OH231972 11.279 0.347 12.578 -0.9931 -0.0704 -0.1379 20358TIP3 H131973 11.338 0.416 12.608 -0.3753 -0.2834 -0.8121 20358TIP3 H231974 11.245 0.380 12.494 -1.2738 -0.2582 -0.0981 20359TIP3 OH231975 3.378 1.238 14.767 -0.0211 0.4856 0.1836 20359TIP3 H131976 3.446 1.282 14.818 1.1765 -0.2718 -0.7009 20359TIP3 H231977 3.344 1.171 14.826 0.8200 0.1195 0.2669 20360TIP3 OH231978 10.291 9.767 5.434 0.0855 -0.1427 0.3125 20360TIP3 H131979 10.316 9.675 5.429 1.1724 0.1369 0.2709 20360TIP3 H231980 10.211 9.768 5.486 -1.4913 -1.3747 -1.9027 20361TIP3 OH231981 5.315 3.133 3.765 0.0916 0.3036 0.2822 20361TIP3 H131982 5.306 3.198 3.834 1.1676 -0.4046 1.1257 20361TIP3 H231983 5.393 3.160 3.717 -0.9818 1.1358 -1.0852 20362TIP3 OH231984 8.889 0.594 3.372 0.0791 -0.4061 0.2785 20362TIP3 H131985 8.969 0.544 3.385 -0.2211 -1.0022 -0.0971 20362TIP3 H231986 8.860 0.570 3.284 -1.0964 -1.0530 0.8184 20363TIP3 OH231987 0.106 10.470 13.911 0.0527 0.8504 -0.0268 20363TIP3 H131988 0.137 10.557 13.886 -2.3417 2.0804 0.8900 20363TIP3 H231989 0.023 10.460 13.864 -0.8638 0.0908 1.6663 20364TIP3 OH231990 5.013 9.873 13.256 0.0112 1.0528 -0.1770 20364TIP3 H131991 4.927 9.895 13.219 -0.1183 1.0706 0.1352 20364TIP3 H231992 5.059 9.830 13.184 -1.0256 -0.9022 0.2565 20365TIP3 OH231993 10.090 6.838 1.573 -0.3625 0.3830 0.4794 20365TIP3 H131994 10.106 6.903 1.504 0.3547 -0.4747 -0.1943 20365TIP3 H231995 10.030 6.881 1.633 1.4324 2.3331 1.0047 20366TIP3 OH231996 9.415 9.551 12.304 -0.0990 0.1547 -0.6761 20366TIP3 H131997 9.357 9.497 12.357 -2.1529 2.5553 -0.2986 20366TIP3 H231998 9.397 9.525 12.214 -1.1206 0.2415 -0.5056 20367TIP3 OH231999 5.755 11.529 4.187 -0.2076 -0.1057 -0.2441 20367TIP3 H132000 5.831 11.556 4.136 -0.4851 0.3712 -0.4150 20367TIP3 H232001 5.680 11.546 4.129 -0.7322 2.4245 1.0193 20368TIP3 OH232002 8.596 4.716 3.241 0.1079 -0.2404 0.0643 20368TIP3 H132003 8.618 4.628 3.270 -2.8025 -1.4795 -1.0654 20368TIP3 H232004 8.531 4.747 3.306 -1.5232 -0.4184 -1.4068 20369TIP3 OH232005 11.977 3.182 1.707 0.2062 0.3285 -0.1487 20369TIP3 H132006 11.954 3.153 1.619 -0.8502 2.9471 -0.8189 20369TIP3 H232007 12.061 3.226 1.697 0.0393 0.7145 0.1357 20370TIP3 OH232008 11.031 3.328 13.566 0.6369 -0.1104 -0.3605 20370TIP3 H132009 11.011 3.294 13.653 -0.3071 -2.6749 -1.4598 20370TIP3 H232010 11.016 3.422 13.573 -1.4741 -0.4948 1.7310 20371TIP3 OH232011 5.656 3.572 9.469 -0.2744 -0.1258 -0.0420 20371TIP3 H132012 5.567 3.546 9.490 0.5658 -3.1611 0.1533 20371TIP3 H232013 5.709 3.538 9.540 1.1560 0.9016 -0.5635 20372TIP3 OH232014 7.586 6.422 10.906 0.4732 -0.5289 -0.7510 20372TIP3 H132015 7.609 6.435 10.998 0.3492 0.2194 -0.8235 20372TIP3 H232016 7.490 6.415 10.906 0.1351 2.7656 -1.1728 20373TIP3 OH232017 0.568 7.633 12.927 -0.1190 0.3675 -0.3590 20373TIP3 H132018 0.630 7.701 12.951 1.3432 -0.5566 -1.3715 20373TIP3 H232019 0.515 7.672 12.857 -0.4925 1.0368 0.2755 20374TIP3 OH232020 11.716 3.152 11.555 -0.1575 -0.1202 -0.5120 20374TIP3 H132021 11.725 3.229 11.499 3.3109 0.5463 0.7375 20374TIP3 H232022 11.720 3.186 11.644 -1.3100 -1.5667 0.1453 20375TIP3 OH232023 7.462 0.280 13.217 0.1136 0.4381 -0.2531 20375TIP3 H132024 7.455 0.202 13.271 -0.0953 1.2913 0.9938 20375TIP3 H232025 7.477 0.247 13.128 -1.1316 -1.0388 0.0387 20376TIP3 OH232026 9.246 5.498 5.859 1.1722 0.2731 0.1158 20376TIP3 H132027 9.337 5.509 5.831 1.5160 -0.9695 0.6727 20376TIP3 H232028 9.250 5.427 5.923 -0.6107 -1.9934 -2.1164 20377TIP3 OH232029 3.412 8.590 13.094 0.0368 0.5888 0.0522 20377TIP3 H132030 3.493 8.549 13.064 0.9045 1.6300 0.8653 20377TIP3 H232031 3.353 8.517 13.112 0.4346 -0.1431 -1.5094 20378TIP3 OH232032 7.309 7.840 12.058 -0.2100 0.2830 -0.1069 20378TIP3 H132033 7.389 7.855 12.108 -0.5583 -1.6192 1.1119 20378TIP3 H232034 7.279 7.928 12.035 2.0690 1.0478 -0.3961 20379TIP3 OH232035 10.231 9.186 6.230 1.0278 -0.5024 -0.1693 20379TIP3 H132036 10.300 9.149 6.284 1.6720 1.3889 0.3854 20379TIP3 H232037 10.275 9.251 6.175 -0.4150 1.7052 1.1082 20380TIP3 OH232038 0.224 8.764 2.448 -0.1486 -0.2310 -0.4140 20380TIP3 H132039 0.276 8.766 2.368 0.9100 0.3867 0.2696 20380TIP3 H232040 0.283 8.796 2.516 -0.9780 -0.9069 0.6491 20381TIP3 OH232041 10.873 9.726 2.206 -0.2218 0.0100 0.2842 20381TIP3 H132042 10.797 9.722 2.147 -0.0791 -1.1654 0.1633 20381TIP3 H232043 10.861 9.809 2.253 -0.2136 1.1106 -1.5427 20382TIP3 OH232044 5.264 0.934 9.594 -0.2192 -0.0342 0.1641 20382TIP3 H132045 5.358 0.949 9.598 0.3848 -2.8913 -0.7926 20382TIP3 H232046 5.226 1.022 9.587 2.4102 1.1702 -0.4192 20383TIP3 OH232047 7.215 5.389 12.965 -0.1187 0.3754 0.0266 20383TIP3 H132048 7.254 5.443 12.896 -0.3452 -0.3887 -0.7053 20383TIP3 H232049 7.276 5.398 13.038 0.7343 0.2698 -0.6555 20384TIP3 OH232050 2.353 10.378 5.741 0.1989 -0.1335 0.0322 20384TIP3 H132051 2.421 10.327 5.785 -0.1941 -0.0649 0.7401 20384TIP3 H232052 2.328 10.325 5.665 0.3605 -0.6079 0.3073 20385TIP3 OH232053 5.001 0.046 5.270 0.4860 0.1467 0.1056 20385TIP3 H132054 5.038 12.112 5.337 0.5565 1.1903 0.9881 20385TIP3 H232055 5.042 0.131 5.286 0.7718 0.3515 -1.4982 20386TIP3 OH232056 10.792 5.989 12.157 0.1047 -0.1250 0.1384 20386TIP3 H132057 10.807 6.006 12.064 0.1736 0.9296 0.3276 20386TIP3 H232058 10.729 6.056 12.183 0.9374 0.3043 1.1032 20387TIP3 OH232059 0.270 9.946 10.892 0.1543 0.1730 0.0337 20387TIP3 H132060 0.242 9.962 10.802 -1.2024 4.9853 0.9915 20387TIP3 H232061 0.338 10.011 10.908 0.3771 -0.5517 2.4577 20388TIP3 OH232062 4.534 9.566 14.734 -0.6079 0.4718 0.0128 20388TIP3 H132063 4.459 9.516 14.701 -1.0463 -0.3715 2.1487 20388TIP3 H232064 4.522 9.569 14.829 1.2400 1.7002 0.2660 20389TIP3 OH232065 11.021 4.791 11.017 0.8215 0.4985 -0.1027 20389TIP3 H132066 11.038 4.798 11.111 -1.2534 -1.6789 0.5347 20389TIP3 H232067 11.107 4.783 10.977 1.6652 -1.2876 1.9292 20390TIP3 OH232068 4.471 6.198 14.339 0.0014 0.0660 -0.1503 20390TIP3 H132069 4.389 6.177 14.384 0.8895 0.0918 1.5565 20390TIP3 H232070 4.470 6.143 14.261 -0.5904 -1.6765 1.0278 20391TIP3 OH232071 11.341 8.500 9.677 0.1201 -0.0240 0.3973 20391TIP3 H132072 11.378 8.427 9.627 1.0116 0.3521 0.4849 20391TIP3 H232073 11.362 8.577 9.624 -0.2686 0.2279 0.6112 20392TIP3 OH232074 9.807 3.231 13.542 -0.1278 0.0294 -0.1030 20392TIP3 H132075 9.895 3.202 13.565 0.3740 1.1138 -0.5649 20392TIP3 H232076 9.773 3.163 13.485 0.4453 -0.3546 0.0045 20393TIP3 OH232077 10.382 0.546 10.443 -0.5298 -0.4358 0.2687 20393TIP3 H132078 10.323 0.499 10.384 -0.6913 -0.4997 0.4778 20393TIP3 H232079 10.453 0.485 10.459 -0.2540 -0.2455 -0.2212 20394TIP3 OH232080 9.985 10.693 4.016 0.8540 -0.2192 -0.1101 20394TIP3 H132081 10.040 10.756 3.970 -0.2196 -0.3337 -1.6643 20394TIP3 H232082 9.965 10.626 3.950 0.0617 -0.9444 0.8234 20395TIP3 OH232083 7.773 3.829 11.307 0.0076 0.0440 0.1375 20395TIP3 H132084 7.860 3.791 11.314 -0.1975 -0.3317 0.7263 20395TIP3 H232085 7.788 3.923 11.296 0.5766 -0.2964 -2.9672 20396TIP3 OH232086 7.876 4.091 11.187 0.1745 -0.1846 0.0636 20396TIP3 H132087 7.896 4.079 11.094 -0.8526 -1.6917 0.0073 20396TIP3 H232088 7.949 4.143 11.221 1.0847 -0.4859 -1.3717 20397TIP3 OH232089 8.006 2.109 14.481 0.1033 -0.5197 0.0847 20397TIP3 H132090 7.913 2.131 14.491 0.0675 -0.8477 0.5557 20397TIP3 H232091 8.051 2.171 14.539 0.2664 0.2586 -0.8581 20398TIP3 OH232092 0.467 10.663 13.280 -0.2527 -0.0745 -0.0880 20398TIP3 H132093 0.511 10.578 13.282 -2.7064 -1.4528 -0.6055 20398TIP3 H232094 0.515 10.713 13.214 1.0485 -1.1444 0.0024 20399TIP3 OH232095 3.481 9.662 14.696 0.1445 -0.1612 0.1484 20399TIP3 H132096 3.457 9.713 14.619 0.8788 1.1947 0.7731 20399TIP3 H232097 3.561 9.616 14.670 1.1084 1.2709 0.4527 20400TIP3 OH232098 2.144 9.829 2.070 0.3772 -0.0805 0.2141 20400TIP3 H132099 2.157 9.807 2.162 -1.0356 -0.0043 0.4626 20400TIP3 H232100 2.050 9.845 2.062 0.5051 0.1609 -1.1958 20401TIP3 OH232101 7.167 5.341 10.607 0.7092 0.1943 0.6324 20401TIP3 H132102 7.177 5.434 10.628 -1.8861 0.6156 0.3489 20401TIP3 H232103 7.117 5.305 10.681 -1.1500 -0.1824 -0.7313 20402TIP3 OH232104 11.147 6.247 1.631 -0.1333 0.0839 0.1214 20402TIP3 H132105 11.145 6.306 1.555 0.6089 -0.3859 -0.2795 20402TIP3 H232106 11.127 6.161 1.594 1.3310 -0.3329 0.2640 20403TIP3 OH232107 11.894 7.845 0.647 0.1247 -0.0869 0.2250 20403TIP3 H132108 11.861 7.909 0.710 1.3857 -1.2177 2.1096 20403TIP3 H232109 11.939 7.898 0.581 -0.1252 1.0588 0.9469 20404TIP3 OH232110 8.928 8.884 2.422 -0.7652 -0.5658 -0.1683 20404TIP3 H132111 8.858 8.924 2.475 -0.2091 0.5982 -0.2713 20404TIP3 H232112 9.000 8.871 2.484 -0.2150 0.5273 -0.5570 20405TIP3 OH232113 8.525 10.816 14.212 0.2374 -0.5276 -0.1389 20405TIP3 H132114 8.506 10.774 14.296 0.6201 -0.5565 -0.0644 20405TIP3 H232115 8.595 10.879 14.232 -0.5376 0.3788 -0.1792 20406TIP3 OH232116 5.173 11.435 5.373 0.6861 -0.2105 -0.1638 20406TIP3 H132117 5.213 11.519 5.393 -1.8841 0.5648 2.3938 20406TIP3 H232118 5.215 11.374 5.434 0.9668 -0.3020 -0.4484 20407TIP3 OH232119 9.241 7.399 11.475 -0.5601 -0.5694 -0.1260 20407TIP3 H132120 9.209 7.422 11.562 -3.2561 -1.5060 -0.7592 20407TIP3 H232121 9.248 7.482 11.429 -0.7679 -0.2111 0.4813 20408TIP3 OH232122 4.746 5.810 1.598 -0.2078 -0.0303 -0.4873 20408TIP3 H132123 4.754 5.855 1.682 -0.8032 -0.7623 -0.0247 20408TIP3 H232124 4.653 5.789 1.591 -0.0699 -0.4716 -1.0663 20409TIP3 OH232125 9.304 8.898 2.842 -0.0885 -0.1510 0.3103 20409TIP3 H132126 9.342 8.825 2.792 1.4207 -1.3709 3.0427 20409TIP3 H232127 9.367 8.969 2.832 0.6610 -0.6853 1.1819 20410TIP3 OH232128 1.681 11.261 2.538 0.1974 0.0266 0.1431 20410TIP3 H132129 1.615 11.327 2.518 0.3498 0.8645 2.2193 20410TIP3 H232130 1.732 11.299 2.610 2.3044 -1.0277 -0.7143 20411TIP3 OH232131 8.436 4.549 11.839 -0.2563 0.4471 0.3887 20411TIP3 H132132 8.448 4.576 11.748 -1.3871 0.5251 0.2487 20411TIP3 H232133 8.407 4.629 11.883 -1.6032 -0.0418 0.4058 20412TIP3 OH232134 8.283 7.690 13.434 0.1204 -0.2052 -1.0293 20412TIP3 H132135 8.317 7.609 13.472 -3.1241 -1.0707 0.4293 20412TIP3 H232136 8.323 7.759 13.486 -0.7460 -1.1730 1.0514 20413TIP3 OH232137 11.309 4.513 12.710 0.3722 -0.1642 -0.4865 20413TIP3 H132138 11.269 4.429 12.730 2.0626 -0.9095 -0.0581 20413TIP3 H232139 11.300 4.522 12.615 -1.9478 0.3510 -0.2707 20414TIP3 OH232140 9.572 4.075 5.209 0.1397 1.3556 0.3471 20414TIP3 H132141 9.629 4.038 5.276 0.3305 1.0669 0.0317 20414TIP3 H232142 9.616 4.055 5.127 -0.9007 0.2538 0.0246 20415TIP3 OH232143 9.934 2.225 0.021 0.0606 -0.8307 0.4753 20415TIP3 H132144 9.889 2.142 0.001 0.1432 -1.2153 1.7597 20415TIP3 H232145 9.881 2.264 0.090 -0.5455 0.7125 -0.8126 20416TIP3 OH232146 9.346 11.136 1.761 0.4592 0.3107 1.1698 20416TIP3 H132147 9.427 11.113 1.807 0.7650 -1.4574 -0.1497 20416TIP3 H232148 9.375 11.167 1.675 -0.2301 0.2439 0.9100 20417TIP3 OH232149 8.388 11.201 15.112 -0.2047 -0.7028 0.0741 20417TIP3 H132150 8.443 11.268 15.152 -0.3536 -0.8675 0.5554 20417TIP3 H232151 8.389 11.223 15.018 -0.4777 0.1388 0.2570 20418TIP3 OH232152 3.066 9.088 11.356 -0.1077 0.0105 0.3129 20418TIP3 H132153 3.047 9.146 11.430 0.1746 -1.0467 1.2370 20418TIP3 H232154 3.130 9.136 11.303 -1.0654 1.2095 0.1938 20419TIP3 OH232155 3.045 11.532 0.426 0.0135 -0.1316 -0.1576 20419TIP3 H132156 3.047 11.441 0.454 1.6332 -0.0383 0.1180 20419TIP3 H232157 2.961 11.566 0.458 -0.3292 -1.3486 0.2681 20420TIP3 OH232158 1.485 0.907 1.405 0.2393 0.5183 0.3061 20420TIP3 H132159 1.525 0.883 1.489 1.7178 -0.8071 -0.7258 20420TIP3 H232160 1.400 0.944 1.429 -1.4489 -3.8888 2.2798 20421TIP3 OH232161 6.230 0.727 13.042 -0.2052 0.0300 0.2762 20421TIP3 H132162 6.228 0.773 13.126 -2.3473 -0.2568 0.4281 20421TIP3 H232163 6.249 0.796 12.978 4.2311 -0.1238 1.0858 20422TIP3 OH232164 5.906 11.616 3.970 0.1072 0.2434 0.1677 20422TIP3 H132165 5.966 11.681 4.006 -0.7347 2.0186 -1.4439 20422TIP3 H232166 5.859 11.662 3.901 -0.0398 -2.2872 -1.5682 20423TIP3 OH232167 7.164 2.274 3.435 -0.3112 -0.2503 -0.7081 20423TIP3 H132168 7.204 2.360 3.426 -0.0737 -0.4275 -1.4521 20423TIP3 H232169 7.219 2.228 3.498 1.6526 -1.0301 -2.8450 20424TIP3 OH232170 7.491 10.331 5.434 0.0462 -0.5332 -0.8772 20424TIP3 H132171 7.550 10.326 5.509 -2.2467 0.4506 1.1716 20424TIP3 H232172 7.490 10.424 5.411 -2.7745 0.0739 1.1157 20425TIP3 OH232173 6.578 0.403 13.843 -0.0351 -0.1706 -1.1674 20425TIP3 H132174 6.613 0.317 13.822 -1.3546 -0.5393 -1.9764 20425TIP3 H232175 6.655 0.456 13.863 1.1175 -0.6928 -3.7596 20426TIP3 OH232176 9.866 2.101 4.649 -0.1302 0.4501 -0.3824 20426TIP3 H132177 9.889 2.042 4.577 -0.5391 -1.5177 1.0158 20426TIP3 H232178 9.934 2.086 4.715 -0.9904 0.5240 0.5481 20427TIP3 OH232179 8.448 1.196 9.131 0.0737 0.8996 0.3832 20427TIP3 H132180 8.409 1.128 9.076 2.5301 0.0549 -0.4433 20427TIP3 H232181 8.542 1.181 9.125 0.6223 3.3222 1.6120 20428TIP3 OH232182 1.432 9.506 3.226 0.0526 0.4663 -0.0815 20428TIP3 H132183 1.445 9.535 3.317 -1.7024 1.3436 -0.0666 20428TIP3 H232184 1.508 9.540 3.179 0.8441 0.2509 0.9931 20429TIP3 OH232185 4.484 3.313 9.955 0.4474 -0.5257 -0.2946 20429TIP3 H132186 4.519 3.345 9.872 2.6709 -1.6626 0.1125 20429TIP3 H232187 4.466 3.392 10.005 -1.6647 0.2107 -2.0532 20430TIP3 OH232188 2.214 2.772 4.961 -0.1458 0.6955 0.2506 20430TIP3 H132189 2.299 2.728 4.959 -1.3365 -1.8295 1.0065 20430TIP3 H232190 2.195 2.783 5.054 0.5781 4.0166 0.1386 20431TIP3 OH232191 10.643 1.069 10.422 0.0299 0.9117 -0.2144 20431TIP3 H132192 10.604 1.007 10.483 -1.2303 1.0944 -0.7926 20431TIP3 H232193 10.580 1.075 10.350 0.6479 2.0172 -0.7035 20432TIP3 OH232194 5.339 9.118 14.638 -0.4172 0.2809 -0.5006 20432TIP3 H132195 5.305 9.206 14.654 0.0017 0.0144 2.3021 20432TIP3 H232196 5.273 9.059 14.674 -0.9392 -0.6773 -2.7911 20433TIP3 OH232197 10.122 9.816 5.665 -0.4126 -0.2531 0.3038 20433TIP3 H132198 10.139 9.837 5.757 0.6007 -0.2852 0.1380 20433TIP3 H232199 10.035 9.776 5.665 -0.5686 0.0689 1.1999 20434TIP3 OH232200 3.726 8.224 1.437 0.3293 0.2858 -0.6589 20434TIP3 H132201 3.654 8.178 1.481 1.3707 -0.4156 0.3819 20434TIP3 H232202 3.726 8.311 1.477 0.0464 0.3062 -0.6959 20435TIP3 OH232203 11.355 7.295 14.986 0.1837 0.5915 -0.0402 20435TIP3 H132204 11.395 7.281 14.900 -0.5004 -0.7150 -0.1598 20435TIP3 H232205 11.350 7.208 15.026 -2.0724 0.7395 0.1630 20436TIP3 OH232206 8.213 0.086 9.859 -0.1014 0.7982 -0.1247 20436TIP3 H132207 8.156 0.038 9.799 0.6533 -0.7409 0.3187 20436TIP3 H232208 8.184 0.057 9.946 1.2700 0.0427 0.1105 20437TIP3 OH232209 4.966 9.930 1.689 0.3383 0.0010 -0.0896 20437TIP3 H132210 5.049 9.974 1.669 0.9596 -1.4386 -0.7770 20437TIP3 H232211 4.992 9.852 1.737 -0.5040 -1.1190 -1.3884 20438TIP3 OH232212 2.986 0.613 5.951 0.2764 0.5945 0.5603 20438TIP3 H132213 2.957 0.532 5.993 0.9312 -0.3077 -0.6539 20438TIP3 H232214 3.066 0.637 5.998 0.4913 0.0972 0.4677 20439TIP3 OH232215 0.136 0.962 1.635 -0.2197 0.0152 -0.3407 20439TIP3 H132216 0.082 0.912 1.574 0.3132 0.8038 -1.4923 20439TIP3 H232217 0.215 0.909 1.645 -0.4676 -0.2986 -0.0329 20440TIP3 OH232218 7.878 11.457 14.109 -0.1704 0.4152 0.5407 20440TIP3 H132219 7.899 11.379 14.161 1.0893 1.0867 1.1016 20440TIP3 H232220 7.952 11.516 14.125 -0.8563 1.5247 -0.2681 20441TIP3 OH232221 6.369 4.724 1.677 -0.1314 -0.0911 0.2577 20441TIP3 H132222 6.311 4.663 1.631 -0.1817 -0.7627 1.1686 20441TIP3 H232223 6.352 4.809 1.637 0.2717 -0.7448 -1.3671 20442TIP3 OH232224 4.213 1.546 5.553 0.9197 0.3189 0.5667 20442TIP3 H132225 4.283 1.481 5.545 1.8949 1.3195 0.6919 20442TIP3 H232226 4.253 1.618 5.601 0.0689 1.2830 -0.1243 20443TIP3 OH232227 10.052 0.813 3.286 0.0124 -0.3870 -0.1091 20443TIP3 H132228 10.026 0.905 3.282 1.2356 -0.0198 0.0099 20443TIP3 H232229 9.993 0.769 3.225 0.6333 0.7873 -1.6361 20444TIP3 OH232230 11.936 8.534 10.576 -0.2486 0.4695 0.2671 20444TIP3 H132231 11.946 8.606 10.638 0.8216 0.0550 0.5997 20444TIP3 H232232 12.025 8.503 10.561 -0.6720 -0.6593 -0.0298 20445TIP3 OH232233 9.700 1.731 11.583 0.7748 0.5507 0.2755 20445TIP3 H132234 9.731 1.641 11.593 -1.0054 -0.6889 -3.5551 20445TIP3 H232235 9.606 1.727 11.597 0.6927 1.8625 0.2721 20446TIP3 OH232236 11.373 8.982 3.415 0.2510 -0.6903 0.4737 20446TIP3 H132237 11.466 8.990 3.392 0.3892 0.5225 1.3776 20446TIP3 H232238 11.336 8.930 3.344 1.1545 0.8540 -1.2219 20447TIP3 OH232239 7.171 10.238 0.721 -0.1065 -0.2281 -0.0394 20447TIP3 H132240 7.252 10.284 0.741 -0.9889 1.1630 0.4851 20447TIP3 H232241 7.124 10.233 0.804 -0.4758 -1.2064 -0.2900 20448TIP3 OH232242 4.401 5.810 12.787 0.0325 0.3563 -0.4531 20448TIP3 H132243 4.418 5.732 12.840 -1.2357 -0.1459 -0.7537 20448TIP3 H232244 4.330 5.855 12.833 -0.2691 0.5330 -1.0834 20449TIP3 OH232245 5.155 11.990 0.986 -0.0149 0.6538 -0.3023 20449TIP3 H132246 5.212 12.063 1.010 1.1872 1.0986 -3.9457 20449TIP3 H232247 5.203 11.912 1.015 0.4133 1.1551 0.3667 20450TIP3 OH232248 2.245 3.750 3.926 -0.2347 -0.0879 -0.0850 20450TIP3 H132249 2.258 3.673 3.870 -0.6768 0.0769 -0.4174 20450TIP3 H232250 2.333 3.784 3.941 0.0495 -1.1346 0.7437 20451TIP3 OH232251 1.617 5.401 11.404 -0.5132 0.1838 -0.4931 20451TIP3 H132252 1.701 5.438 11.430 -0.4968 0.2670 -0.6604 20451TIP3 H232253 1.552 5.461 11.440 -0.4556 1.1395 -1.9180 20452TIP3 OH232254 4.125 8.362 1.244 0.6054 -0.0385 -0.4057 20452TIP3 H132255 4.203 8.308 1.236 1.6855 1.6382 -2.3664 20452TIP3 H232256 4.133 8.403 1.330 1.0974 -1.0276 0.0316 20453TIP3 OH232257 4.665 7.962 0.232 -0.2435 -0.3882 0.5610 20453TIP3 H132258 4.670 8.006 0.146 -0.8978 -3.5775 -1.2446 20453TIP3 H232259 4.751 7.977 0.271 0.0086 1.2983 -0.5283 20454TIP3 OH232260 8.661 2.320 4.430 -0.2871 0.1066 -0.0910 20454TIP3 H132261 8.730 2.322 4.363 0.0023 0.9384 0.2211 20454TIP3 H232262 8.709 2.305 4.512 -0.2890 2.2053 0.3328 20455TIP3 OH232263 6.481 10.910 10.294 -0.3036 0.0867 -0.1464 20455TIP3 H132264 6.454 10.980 10.354 0.1091 0.0304 0.1115 20455TIP3 H232265 6.548 10.862 10.343 -0.6863 -0.5757 -0.2757 20456TIP3 OH232266 6.606 1.214 11.703 0.0442 -0.2179 -0.1318 20456TIP3 H132267 6.681 1.272 11.694 0.0965 -0.2762 -0.0690 20456TIP3 H232268 6.552 1.255 11.772 -0.4303 0.3083 -0.8053 20457TIP3 OH232269 5.782 11.032 15.012 -0.0519 -0.4741 0.0184 20457TIP3 H132270 5.876 11.051 15.008 -0.4002 1.6464 0.5826 20457TIP3 H232271 5.749 11.057 14.926 -0.2512 -0.1518 0.1845 20458TIP3 OH232272 1.332 7.667 15.159 -0.3400 -0.0579 -0.6721 20458TIP3 H132273 1.315 7.599 15.225 -0.6126 -0.4187 -1.1100 20458TIP3 H232274 1.257 7.726 15.166 -0.3567 -0.0823 -0.6433 20459TIP3 OH232275 9.450 9.330 0.553 0.5616 -0.1647 0.7553 20459TIP3 H132276 9.440 9.422 0.528 0.1326 -0.1565 0.9534 20459TIP3 H232277 9.367 9.307 0.593 1.3677 -0.0439 2.6016 20460TIP3 OH232278 4.554 2.514 4.912 -0.2850 -0.4560 -0.0528 20460TIP3 H132279 4.585 2.438 4.963 2.6670 -0.7324 -1.9739 20460TIP3 H232280 4.593 2.589 4.956 -1.7451 -0.1642 0.8115 20461TIP3 OH232281 9.178 1.258 2.359 -0.0322 -0.7037 0.1366 20461TIP3 H132282 9.090 1.228 2.334 0.2023 0.4673 -2.3882 20461TIP3 H232283 9.177 1.255 2.455 -2.7232 -1.0175 0.1930 20462TIP3 OH232284 8.594 2.820 2.921 0.3873 0.0286 0.1198 20462TIP3 H132285 8.621 2.739 2.964 0.8247 0.8495 1.4802 20462TIP3 H232286 8.634 2.816 2.834 0.8739 -0.9429 0.3742 20463TIP3 OH232287 6.624 12.026 14.029 0.2505 -0.0831 0.4887 20463TIP3 H132288 6.622 12.122 14.033 1.4250 0.0216 -0.6288 20463TIP3 H232289 6.697 12.001 14.086 -0.5400 -0.3728 1.3836 20464TIP3 OH232290 6.329 10.558 12.313 -0.3889 -0.1114 0.0092 20464TIP3 H132291 6.334 10.477 12.264 -0.3589 0.0755 -0.2988 20464TIP3 H232292 6.251 10.602 12.281 0.3872 0.6616 -0.8957 20465TIP3 OH232293 11.659 1.307 3.492 -0.3105 0.4319 -0.1331 20465TIP3 H132294 11.571 1.296 3.528 -0.5419 0.1439 -0.7871 20465TIP3 H232295 11.646 1.353 3.409 0.2547 1.4029 0.2915 20466TIP3 OH232296 2.083 3.985 10.958 -0.3041 0.2860 -0.2357 20466TIP3 H132297 2.156 4.045 10.975 -1.5470 1.7041 0.3345 20466TIP3 H232298 2.098 3.952 10.870 0.0392 2.0334 -0.8667 20467TIP3 OH232299 0.148 12.015 12.632 -0.4419 -0.2044 -0.1112 20467TIP3 H132300 0.109 12.011 12.544 -1.3709 -1.6714 0.3219 20467TIP3 H232301 0.242 12.015 12.616 -0.5596 2.2612 -1.1560 20468TIP3 OH232302 3.011 11.049 11.173 0.2536 -0.0009 -0.1400 20468TIP3 H132303 2.984 11.106 11.245 -0.8003 -1.4841 0.6762 20468TIP3 H232304 3.098 11.019 11.197 0.2417 0.1626 0.1114 20469TIP3 OH232305 4.791 11.659 1.051 -0.1056 0.3375 -0.3856 20469TIP3 H132306 4.708 11.640 1.095 0.4952 1.2033 1.2261 20469TIP3 H232307 4.814 11.747 1.082 1.2591 0.2244 -1.0406 20470TIP3 OH232308 8.104 10.826 4.904 -0.1589 -0.7235 0.1785 20470TIP3 H132309 8.166 10.790 4.967 -0.5215 -2.5572 -0.4512 20470TIP3 H232310 8.017 10.807 4.941 -0.3700 -0.1772 -0.0190 20471TIP3 OH232311 0.300 11.985 4.597 0.3477 -0.5453 0.0833 20471TIP3 H132312 0.234 12.054 4.591 -1.5294 -2.3560 -2.2110 20471TIP3 H232313 0.275 11.935 4.675 0.9607 0.5763 1.0262 20472TIP3 OH232314 8.778 3.778 15.260 -0.2092 -1.0257 0.1477 20472TIP3 H132315 8.813 3.813 15.342 1.3859 0.1000 -0.9578 20472TIP3 H232316 8.685 3.804 15.260 0.1877 0.4703 0.8178 20473TIP3 OH232317 7.174 11.276 11.391 -0.0451 0.5950 0.8520 20473TIP3 H132318 7.103 11.297 11.452 -1.0671 0.2333 -0.1610 20473TIP3 H232319 7.180 11.181 11.393 -0.7068 0.5171 -0.2544 20474TIP3 OH232320 2.163 0.270 15.147 -0.0428 0.1580 -0.4541 20474TIP3 H132321 2.241 0.263 15.202 -0.2924 -0.1669 -0.1306 20474TIP3 H232322 2.123 0.353 15.172 -0.6472 -0.3992 0.5387 20475TIP3 OH232323 2.525 9.677 5.462 -0.1981 0.4068 0.0959 20475TIP3 H132324 2.585 9.731 5.411 2.0497 -0.7071 1.4170 20475TIP3 H232325 2.438 9.710 5.439 0.7091 0.6748 -3.5200 20476TIP3 OH232326 7.935 8.381 4.606 0.5711 0.5779 0.3338 20476TIP3 H132327 7.879 8.414 4.536 0.6931 -0.5867 -0.3447 20476TIP3 H232328 8.005 8.446 4.614 -0.1465 1.3687 0.2750 20477TIP3 OH232329 12.001 7.005 12.190 0.6365 0.3250 -0.1615 20477TIP3 H132330 11.979 7.034 12.279 1.2354 -0.6930 0.3486 20477TIP3 H232331 11.978 7.078 12.134 -2.1933 0.0696 0.5020 20478TIP3 OH232332 1.469 9.444 11.627 -0.4733 -0.2890 0.5352 20478TIP3 H132333 1.423 9.525 11.651 -0.5444 -0.9693 3.0022 20478TIP3 H232334 1.419 9.409 11.554 -3.2635 -0.3732 2.3224 20479TIP3 OH232335 0.365 1.206 0.993 0.2189 -0.3993 -0.2695 20479TIP3 H132336 0.297 1.138 1.002 1.5240 -1.7197 -0.0201 20479TIP3 H232337 0.446 1.157 0.979 1.1977 1.1301 -0.1528 20480TIP3 OH232338 8.916 3.656 14.583 -0.0961 0.1696 0.3877 20480TIP3 H132339 8.834 3.699 14.605 0.3039 0.9301 0.4145 20480TIP3 H232340 8.953 3.708 14.512 -0.2598 -0.9286 -0.5340 20481TIP3 OH232341 3.907 5.490 6.153 -0.0363 -0.0759 0.0378 20481TIP3 H132342 3.831 5.439 6.182 1.9360 -2.2530 1.8602 20481TIP3 H232343 3.982 5.449 6.198 2.3230 1.5205 -2.1204 20482TIP3 OH232344 2.578 10.847 3.125 0.9581 0.0146 -0.0644 20482TIP3 H132345 2.638 10.828 3.197 1.7282 -0.8081 -0.8799 20482TIP3 H232346 2.572 10.764 3.077 0.0060 0.3857 -0.6076 20483TIP3 OH232347 7.654 4.370 9.669 -0.1176 0.0189 0.0632 20483TIP3 H132348 7.618 4.282 9.660 -0.9004 0.4356 -1.0168 20483TIP3 H232349 7.719 4.376 9.599 1.3117 -0.3394 1.3127 20484TIP3 OH232350 0.507 7.863 11.594 0.2787 0.0945 0.5349 20484TIP3 H132351 0.445 7.874 11.521 0.3236 0.8839 0.6122 20484TIP3 H232352 0.452 7.863 11.672 0.1970 -1.0598 0.5082 20485TIP3 OH232353 4.563 9.360 14.444 -0.3333 1.0559 0.5010 20485TIP3 H132354 4.626 9.427 14.470 -0.1836 0.7469 0.9482 20485TIP3 H232355 4.489 9.371 14.504 -0.1698 0.6176 0.7912 20486TIP3 OH232356 1.581 6.808 5.826 0.2967 0.2427 0.0490 20486TIP3 H132357 1.548 6.787 5.914 0.0210 -1.0785 -0.3396 20486TIP3 H232358 1.645 6.739 5.808 -2.6706 -2.1500 -2.4307 20487TIP3 OH232359 11.003 11.844 3.812 -0.0691 0.5031 0.0923 20487TIP3 H132360 10.978 11.763 3.856 -0.0859 0.0208 -0.7849 20487TIP3 H232361 10.944 11.910 3.848 0.1784 0.2041 1.0719 20488TIP3 OH232362 11.830 11.144 12.000 -0.1748 -0.2108 -0.0475 20488TIP3 H132363 11.821 11.189 12.084 0.3560 0.6176 -0.4242 20488TIP3 H232364 11.916 11.171 11.968 -0.6904 0.0872 -1.2077 20489TIP3 OH232365 5.904 5.885 4.736 0.8954 -0.2036 0.2658 20489TIP3 H132366 5.821 5.877 4.783 1.3214 1.6502 1.4343 20489TIP3 H232367 5.912 5.803 4.687 -1.9411 -0.1620 -0.4420 20490TIP3 OH232368 7.586 4.327 2.421 0.0250 -0.3834 0.1562 20490TIP3 H132369 7.634 4.259 2.374 0.0662 -0.2071 -0.0571 20490TIP3 H232370 7.650 4.396 2.434 -0.8577 1.1438 -2.7104 20491TIP3 OH232371 2.953 0.094 4.380 0.3919 -0.2579 -0.2262 20491TIP3 H132372 2.946 0.137 4.465 -1.7760 0.6339 -0.8020 20491TIP3 H232373 2.921 0.005 4.395 -0.2993 -0.0048 -0.1426 20492TIP3 OH232374 8.245 12.020 13.901 -0.2217 -0.6878 0.3985 20492TIP3 H132375 8.212 12.090 13.844 -1.0587 0.3538 2.0849 20492TIP3 H232376 8.324 11.989 13.857 -0.0602 1.0300 -0.6241 20493TIP3 OH232377 0.468 2.030 3.503 -0.8141 -0.0885 0.8394 20493TIP3 H132378 0.544 2.078 3.537 1.3207 -2.4108 -0.3386 20493TIP3 H232379 0.487 2.019 3.410 -1.9802 -1.8139 0.7654 20494TIP3 OH232380 5.261 4.403 14.939 0.1305 0.2217 0.7901 20494TIP3 H132381 5.236 4.313 14.921 2.3385 -0.2994 0.0617 20494TIP3 H232382 5.306 4.399 15.023 1.7139 0.3206 -0.0245 20495TIP3 OH232383 4.386 7.779 0.197 0.0150 -0.3466 -0.0563 20495TIP3 H132384 4.404 7.789 0.104 0.8930 1.8352 0.3047 20495TIP3 H232385 4.469 7.748 0.234 0.0043 -0.1257 0.1554 20496TIP3 OH232386 0.082 8.219 11.997 0.6130 -0.7187 -0.3253 20496TIP3 H132387 12.117 8.191 12.020 0.9040 -1.5053 -0.1592 20496TIP3 H232388 0.069 8.300 11.946 -0.1237 -0.0888 0.8367 20497TIP3 OH232389 3.596 5.403 4.380 -0.3181 0.5193 -0.8357 20497TIP3 H132390 3.654 5.412 4.305 1.0117 -3.3192 -0.5128 20497TIP3 H232391 3.518 5.359 4.345 -1.1980 1.7805 -0.5153 20498TIP3 OH232392 0.928 1.507 14.151 -0.1943 -0.4372 0.3342 20498TIP3 H132393 0.844 1.527 14.111 0.7411 -0.7478 -1.8851 20498TIP3 H232394 0.985 1.580 14.126 -0.0521 0.4322 2.8534 20499TIP3 OH232395 5.133 7.040 15.111 0.4136 0.1356 -0.5401 20499TIP3 H132396 5.136 7.113 15.173 0.1347 -0.3961 0.1060 20499TIP3 H232397 5.051 7.054 15.063 -0.6234 -0.7773 0.8841 20500TIP3 OH232398 3.816 8.076 0.437 0.4138 -0.7669 -0.5614 20500TIP3 H132399 3.783 8.016 0.504 1.6152 -1.8312 -0.8781 20500TIP3 H232400 3.783 8.041 0.354 -0.5438 0.1871 -0.6103 20501TIP3 OH232401 8.623 1.182 0.990 0.0165 0.3296 -0.1904 20501TIP3 H132402 8.685 1.110 1.003 -0.4414 0.0643 0.5883 20501TIP3 H232403 8.673 1.248 0.942 0.6179 -0.2676 -0.4045 20502TIP3 OH232404 11.602 6.233 11.155 0.4208 -0.8302 -0.1373 20502TIP3 H132405 11.696 6.229 11.171 0.3641 0.0720 0.4788 20502TIP3 H232406 11.591 6.308 11.096 -0.0893 0.3665 1.3995 20503TIP3 OH232407 1.923 10.973 6.222 -0.3207 -0.0880 0.1650 20503TIP3 H132408 1.907 10.879 6.209 -0.9839 0.1660 -0.9190 20503TIP3 H232409 1.927 10.983 6.318 2.6487 -1.6774 0.3122 20504TIP3 OH232410 8.349 9.523 14.484 0.5558 -0.3532 0.1287 20504TIP3 H132411 8.290 9.452 14.509 1.7686 -0.6747 2.3103 20504TIP3 H232412 8.379 9.560 14.567 -0.4662 3.1436 -0.8773 20505TIP3 OH232413 1.780 8.888 1.304 0.3520 -0.3486 0.0164 20505TIP3 H132414 1.800 8.980 1.285 -0.7036 -0.5763 -2.5649 20505TIP3 H232415 1.718 8.892 1.377 0.5927 0.9542 0.1885 20506TIP3 OH232416 12.042 11.803 12.143 0.3836 0.0333 -0.0926 20506TIP3 H132417 11.993 11.881 12.119 -1.7909 -1.7845 -2.0830 20506TIP3 H232418 12.006 11.777 12.228 -0.1292 0.2250 -0.2471 20507TIP3 OH232419 11.588 9.323 2.729 -0.1127 0.3028 0.4174 20507TIP3 H132420 11.500 9.336 2.696 0.4519 -0.7618 -1.6598 20507TIP3 H232421 11.577 9.280 2.814 -1.5697 -0.6938 -0.2505 20508TIP3 OH232422 9.605 9.263 15.279 0.0366 0.4947 -0.0478 20508TIP3 H132423 9.597 9.238 15.371 0.3298 2.8819 0.6862 20508TIP3 H232424 9.668 9.335 15.278 1.3597 -0.5569 -2.3685 20509TIP3 OH232425 11.294 5.287 15.106 0.6263 0.7382 0.2442 20509TIP3 H132426 11.280 5.226 15.179 -0.2660 1.3132 0.5815 20509TIP3 H232427 11.301 5.232 15.029 -0.3729 0.2010 0.5176 20510TIP3 OH232428 6.256 11.741 0.390 0.3454 0.1998 -0.5431 20510TIP3 H132429 6.265 11.706 0.301 -1.5701 0.9625 -1.1005 20510TIP3 H232430 6.274 11.834 0.381 1.4851 0.0624 0.1597 20511TIP3 OH232431 7.745 7.057 11.891 0.5574 -0.4171 0.0375 20511TIP3 H132432 7.680 6.989 11.912 -0.4914 0.6756 0.4639 20511TIP3 H232433 7.730 7.125 11.957 0.4766 0.9459 -1.3413 20512TIP3 OH232434 10.032 4.763 12.241 -0.6119 0.1084 0.3200 20512TIP3 H132435 10.049 4.821 12.314 -2.8685 0.3989 0.6963 20512TIP3 H232436 9.978 4.815 12.181 1.1552 -0.1197 -1.6053 20513TIP3 OH232437 11.775 2.891 10.159 0.2751 0.0822 0.1567 20513TIP3 H132438 11.855 2.880 10.211 0.8277 -0.7836 -0.8532 20513TIP3 H232439 11.724 2.955 10.209 1.0736 -0.2239 1.4279 20514TIP3 OH232440 4.460 11.471 10.312 0.0631 -0.0998 0.0376 20514TIP3 H132441 4.513 11.548 10.293 -0.9870 0.8670 0.8726 20514TIP3 H232442 4.468 11.416 10.234 -0.1666 1.4217 -1.0990 20515TIP3 OH232443 11.231 3.800 3.417 0.2686 -0.1565 0.1976 20515TIP3 H132444 11.283 3.723 3.396 0.6309 0.3967 -1.0730 20515TIP3 H232445 11.140 3.769 3.414 0.3214 -0.2580 -1.8349 20516TIP3 OH232446 3.536 3.120 10.374 -0.2435 -0.4588 -0.2768 20516TIP3 H132447 3.478 3.083 10.441 -3.0115 0.5262 -1.9570 20516TIP3 H232448 3.506 3.210 10.362 2.7400 0.6688 -0.1649 20517TIP3 OH232449 4.050 10.632 1.796 -0.0904 -0.3297 0.2562 20517TIP3 H132450 4.089 10.636 1.884 -1.3711 -0.2277 0.8531 20517TIP3 H232451 4.078 10.547 1.762 0.0425 -0.5874 0.9686 20518TIP3 OH232452 10.008 6.024 5.499 0.0540 0.0642 -0.2384 20518TIP3 H132453 9.958 6.095 5.459 1.0502 -0.0619 -1.8214 20518TIP3 H232454 10.061 5.989 5.427 0.9439 -1.0801 0.9236 20519TIP3 OH232455 3.927 11.306 12.838 0.6651 0.3544 0.1437 20519TIP3 H132456 3.867 11.273 12.905 0.2909 0.6846 -0.0188 20519TIP3 H232457 3.905 11.256 12.759 0.7453 0.3293 0.1379 20520TIP3 OH232458 4.825 7.823 11.406 -0.5939 -0.0031 -0.5963 20520TIP3 H132459 4.888 7.759 11.438 0.1176 1.3771 0.9016 20520TIP3 H232460 4.818 7.805 11.312 1.0338 -1.0244 -0.5637 20521TIP3 OH232461 9.136 2.815 4.540 -0.1447 -0.1533 0.3386 20521TIP3 H132462 9.206 2.877 4.515 1.0794 -1.1272 1.2135 20521TIP3 H232463 9.099 2.852 4.620 0.6076 -0.5425 0.8789 20522TIP3 OH232464 3.227 8.762 4.616 0.0467 0.3517 -0.4061 20522TIP3 H132465 3.227 8.856 4.601 -0.3164 0.5155 0.5839 20522TIP3 H232466 3.264 8.751 4.704 -1.9468 -0.2525 0.4124 20523TIP3 OH232467 1.921 11.177 3.955 -0.3591 -0.3605 0.2466 20523TIP3 H132468 1.898 11.086 3.935 -2.3272 0.0562 0.4399 20523TIP3 H232469 1.927 11.180 4.051 0.8554 -0.5277 0.1849 20524TIP3 OH232470 10.747 11.312 1.513 0.2582 0.2661 -0.2038 20524TIP3 H132471 10.698 11.327 1.594 2.1350 1.4209 0.8121 20524TIP3 H232472 10.759 11.217 1.509 0.1829 0.1887 0.9424 20525TIP3 OH232473 3.222 11.429 2.342 0.5096 0.4270 -0.3370 20525TIP3 H132474 3.294 11.452 2.400 2.1555 -0.2228 -2.0300 20525TIP3 H232475 3.220 11.334 2.342 0.2054 0.4274 -0.9625 20526TIP3 OH232476 12.063 7.422 13.581 -0.0184 -0.2217 0.5226 20526TIP3 H132477 12.119 7.440 13.506 -0.5265 -1.4358 -0.1739 20526TIP3 H232478 11.975 7.447 13.553 -0.0089 0.6696 1.2346 20527TIP3 OH232479 1.481 6.093 4.039 0.3457 -0.9011 -0.2705 20527TIP3 H132480 1.395 6.059 4.063 0.2876 -0.5252 0.0707 20527TIP3 H232481 1.526 6.105 4.122 0.2231 0.2034 -0.3497 20528TIP3 OH232482 2.674 1.692 14.954 -0.0242 0.0392 -0.0503 20528TIP3 H132483 2.588 1.734 14.958 0.5518 1.1146 1.8033 20528TIP3 H232484 2.663 1.610 15.002 -0.0956 0.0136 -0.1095 20529TIP3 OH232485 3.966 10.938 1.527 0.0868 -0.8995 0.3466 20529TIP3 H132486 3.934 11.000 1.462 0.1497 -1.0543 0.1661 20529TIP3 H232487 3.988 10.860 1.476 -2.2134 -1.9524 0.8152 20530TIP3 OH232488 3.567 4.422 13.856 0.4749 -0.2266 0.2662 20530TIP3 H132489 3.559 4.349 13.917 2.0881 -0.8123 -0.1560 20530TIP3 H232490 3.528 4.389 13.775 -2.0550 0.7045 1.0417 20531TIP3 OH232491 4.319 10.080 5.936 0.3217 -0.0696 0.4725 20531TIP3 H132492 4.400 10.049 5.897 0.0625 0.2828 -0.3626 20531TIP3 H232493 4.250 10.030 5.892 0.0434 0.0932 0.7192 20532TIP3 OH232494 8.592 8.257 12.800 0.4178 0.3073 0.6039 20532TIP3 H132495 8.686 8.262 12.780 0.4960 -2.1168 0.0683 20532TIP3 H232496 8.552 8.229 12.718 -0.4481 -0.9249 1.4173 20533TIP3 OH232497 8.398 8.775 3.810 0.0872 0.3606 -0.4005 20533TIP3 H132498 8.337 8.720 3.761 -0.5636 0.9278 -0.2376 20533TIP3 H232499 8.345 8.849 3.840 -0.5598 -1.6446 4.2822 20534TIP3 OH232500 12.112 3.285 12.658 -0.4574 -0.2069 -0.3828 20534TIP3 H132501 0.033 3.201 12.651 -0.4454 -0.5185 2.3183 20534TIP3 H232502 12.020 3.266 12.639 -0.3394 -0.6710 -0.5050 20535TIP3 OH232503 8.891 5.030 0.493 -0.3410 -0.6129 0.1833 20535TIP3 H132504 8.982 5.038 0.523 -0.1374 -1.7422 -0.0955 20535TIP3 H232505 8.846 5.105 0.533 1.0347 0.8839 -0.9188 20536TIP3 OH232506 9.421 3.101 14.189 0.2868 0.2922 0.0574 20536TIP3 H132507 9.483 3.134 14.123 3.3616 -0.8017 2.1548 20536TIP3 H232508 9.421 3.169 14.257 -1.1407 0.4228 -0.0552 20537TIP3 OH232509 8.072 10.894 9.735 -0.2252 -0.0496 -0.1846 20537TIP3 H132510 8.107 10.877 9.647 -0.1425 1.4798 -0.4713 20537TIP3 H232511 8.083 10.811 9.781 0.5305 -0.6296 -1.3523 20538TIP3 OH232512 0.451 6.003 1.781 0.1151 0.2800 0.1584 20538TIP3 H132513 0.417 6.092 1.772 2.7770 1.4195 0.5494 20538TIP3 H232514 0.527 6.000 1.723 -1.3803 -2.6818 -1.9529 20539TIP3 OH232515 1.478 8.388 14.937 0.1770 0.5440 0.4527 20539TIP3 H132516 1.504 8.433 15.018 1.5189 1.9778 -0.6918 20539TIP3 H232517 1.558 8.344 14.908 -0.0301 0.8185 -0.5586 20540TIP3 OH232518 8.723 1.195 14.996 0.3242 -0.0534 -0.5181 20540TIP3 H132519 8.634 1.229 14.987 -0.8308 -2.5232 0.6011 20540TIP3 H232520 8.736 1.140 14.919 0.6871 -0.1093 -0.4194 20541TIP3 OH232521 9.921 7.541 1.966 -0.5648 -0.2368 0.1436 20541TIP3 H132522 9.873 7.617 1.999 1.2632 -0.1122 2.8253 20541TIP3 H232523 9.871 7.466 1.997 -0.6332 -0.1045 0.3612 20542TIP3 OH232524 1.557 11.061 4.689 -0.1450 0.4413 -0.3280 20542TIP3 H132525 1.631 11.121 4.695 -0.3960 0.7502 -0.3584 20542TIP3 H232526 1.588 10.981 4.732 -0.4815 1.2403 1.4701 20543TIP3 OH232527 10.061 9.934 13.367 0.1536 -0.2035 0.1761 20543TIP3 H132528 10.079 9.964 13.456 -0.6880 2.3824 -0.4261 20543TIP3 H232529 9.966 9.923 13.364 0.1360 0.1000 -0.5054 20544TIP3 OH232530 0.754 1.558 12.765 0.1957 0.4015 0.1739 20544TIP3 H132531 0.783 1.648 12.780 -0.7016 0.6538 0.4879 20544TIP3 H232532 0.831 1.505 12.782 1.0507 1.1802 -1.1051 20545TIP3 OH232533 2.949 2.073 2.865 -0.1471 -0.4145 0.8771 20545TIP3 H132534 2.862 2.096 2.898 -0.9461 -1.1401 -0.6067 20545TIP3 H232535 3.010 2.114 2.926 -1.4555 3.3790 -0.1152 20546TIP3 OH232536 10.391 10.865 13.512 -0.1796 -0.4657 0.3249 20546TIP3 H132537 10.335 10.938 13.484 0.8860 -0.3144 -1.5613 20546TIP3 H232538 10.338 10.787 13.498 -0.1008 -0.2965 -1.1047 20547TIP3 OH232539 2.836 8.857 0.619 0.0703 -0.3698 -0.3671 20547TIP3 H132540 2.889 8.794 0.570 2.0588 -1.4039 2.8022 20547TIP3 H232541 2.782 8.802 0.677 0.2502 0.7844 0.9439 20548TIP3 OH232542 8.898 11.092 3.386 -0.3389 -0.1499 -0.1880 20548TIP3 H132543 8.898 11.185 3.363 0.3676 -0.2430 -0.5721 20548TIP3 H232544 8.960 11.052 3.326 0.1858 -0.6952 0.6925 20549TIP3 OH232545 7.667 3.363 1.872 -0.0300 0.8344 0.3736 20549TIP3 H132546 7.719 3.282 1.870 0.6309 1.2391 0.8343 20549TIP3 H232547 7.585 3.340 1.828 1.0547 0.5544 -1.6104 20550TIP3 OH232548 6.240 11.200 1.622 -0.4734 -0.4789 -0.3457 20550TIP3 H132549 6.285 11.172 1.542 -0.5004 0.8596 -0.8644 20550TIP3 H232550 6.162 11.246 1.591 0.4395 1.6684 0.3361 20551TIP3 OH232551 12.073 7.262 2.732 -0.3820 -0.0644 -0.0484 20551TIP3 H132552 12.049 7.234 2.820 1.7003 -1.4935 0.1358 20551TIP3 H232553 12.097 7.354 2.741 -2.3980 0.4695 0.3647 20552TIP3 OH232554 1.161 2.567 10.794 -0.5978 -0.1598 0.4695 20552TIP3 H132555 1.203 2.578 10.879 -0.2114 -0.3238 0.3022 20552TIP3 H232556 1.204 2.491 10.755 -2.0510 -1.2434 0.8872 20553TIP3 OH232557 7.854 3.546 11.474 -0.8976 -0.0056 -0.7371 20553TIP3 H132558 7.835 3.453 11.465 -0.5107 0.0512 -2.6642 20553TIP3 H232559 7.776 3.583 11.516 0.7051 -1.7811 4.5779 20554TIP3 OH232560 2.864 8.895 6.318 -0.1682 -0.2058 -0.2926 20554TIP3 H132561 2.917 8.818 6.299 -1.3003 -1.1502 0.2559 20554TIP3 H232562 2.857 8.941 6.235 1.1912 -0.2494 -0.4486 20555TIP3 OH232563 9.659 2.514 5.239 -0.0211 0.4176 0.0675 20555TIP3 H132564 9.641 2.446 5.304 0.0874 0.0674 -0.2646 20555TIP3 H232565 9.590 2.578 5.252 0.0575 0.4011 0.5997 20556TIP3 OH232566 8.393 7.265 5.128 0.6850 0.5942 0.0864 20556TIP3 H132567 8.316 7.260 5.072 0.0846 -0.5659 1.0008 20556TIP3 H232568 8.449 7.193 5.099 1.8775 1.9470 -1.1651 20557TIP3 OH232569 2.149 7.481 15.027 0.1502 -0.1688 -0.5515 20557TIP3 H132570 2.114 7.569 15.011 -0.9661 -1.0276 -3.2997 20557TIP3 H232571 2.132 7.465 15.120 -0.3506 2.1821 -0.1760 20558TIP3 OH232572 5.021 8.593 9.683 0.5670 0.4916 -0.2464 20558TIP3 H132573 4.942 8.608 9.631 1.0119 0.8124 -0.8442 20558TIP3 H232574 5.006 8.642 9.764 0.7811 1.8365 -0.9856 20559TIP3 OH232575 2.005 9.215 0.005 0.4703 0.0227 -0.4072 20559TIP3 H132576 1.912 9.212 15.446 0.1497 0.0116 0.9848 20559TIP3 H232577 2.015 9.291 0.062 1.8878 2.0892 -3.1699 20560TIP3 OH232578 1.625 9.957 11.098 -0.2487 0.2645 0.2967 20560TIP3 H132579 1.674 9.921 11.173 0.4189 -1.3790 -0.8541 20560TIP3 H232580 1.556 10.010 11.138 0.4769 -0.0303 2.0610 20561TIP3 OH232581 1.377 10.083 3.662 0.4406 -0.6585 0.1798 20561TIP3 H132582 1.323 10.016 3.620 0.9514 -0.0363 -1.5518 20561TIP3 H232583 1.337 10.096 3.748 -1.6707 -0.7889 -0.7273 20562TIP3 OH232584 6.400 4.034 14.838 -0.4016 0.1268 -0.0537 20562TIP3 H132585 6.377 4.102 14.774 0.3632 -0.3368 -0.8392 20562TIP3 H232586 6.323 3.978 14.843 -0.4217 0.0987 -0.6624 20563TIP3 OH232587 7.828 0.497 3.667 -1.0624 0.5503 -0.2217 20563TIP3 H132588 7.761 0.492 3.735 0.2999 1.8019 1.2995 20563TIP3 H232589 7.885 0.422 3.684 -0.7928 0.7898 -0.0617 20564TIP3 OH232590 7.213 3.514 13.940 -0.2125 -0.2805 0.0954 20564TIP3 H132591 7.278 3.549 14.002 0.0072 0.7916 -0.7112 20564TIP3 H232592 7.252 3.529 13.854 -2.0323 1.5229 -0.4896 20565TIP3 OH232593 10.010 1.219 12.281 -0.0001 -0.5840 0.2979 20565TIP3 H132594 9.962 1.160 12.339 -1.3048 -0.2845 -0.4406 20565TIP3 H232595 10.019 1.170 12.199 -1.2258 0.2638 -0.3705 20566TIP3 OH232596 10.424 1.036 5.187 -0.5080 0.3253 -0.6254 20566TIP3 H132597 10.375 0.956 5.209 -0.6301 -0.1043 -2.3500 20566TIP3 H232598 10.506 1.027 5.236 -0.7607 -0.5835 -0.3404 20567TIP3 OH232599 7.566 9.855 1.079 0.2502 0.2567 -0.4535 20567TIP3 H132600 7.513 9.800 1.021 -1.6965 0.2599 1.1915 20567TIP3 H232601 7.603 9.793 1.142 -0.1899 0.5644 0.1197 20568TIP3 OH232602 6.815 6.261 5.171 -0.5457 0.0965 0.1614 20568TIP3 H132603 6.805 6.313 5.251 -0.4007 -1.0841 0.9801 20568TIP3 H232604 6.760 6.305 5.107 -1.5871 0.4311 1.2388 20569TIP3 OH232605 6.946 3.888 3.253 0.5299 0.4943 0.5236 20569TIP3 H132606 6.877 3.849 3.199 -0.0492 0.9435 0.9163 20569TIP3 H232607 6.994 3.946 3.193 0.9843 -0.3106 0.0950 20570TIP3 OH232608 4.584 6.900 14.357 -0.6005 0.1554 -0.4782 20570TIP3 H132609 4.665 6.950 14.366 -0.5196 -0.2386 1.3570 20570TIP3 H232610 4.540 6.940 14.282 1.2478 0.3995 -1.5070 20571TIP3 OH232611 3.428 9.780 4.624 -0.4244 -0.5728 0.0884 20571TIP3 H132612 3.398 9.870 4.611 -0.7756 -0.5792 0.7915 20571TIP3 H232613 3.369 9.727 4.571 -1.6241 -0.5726 1.3528 20572TIP3 OH232614 8.987 4.133 3.948 -0.2029 0.3145 -0.0212 20572TIP3 H132615 8.960 4.044 3.928 -0.1639 0.0018 1.2304 20572TIP3 H232616 9.057 4.151 3.885 -1.0307 -0.0647 -1.1020 20573TIP3 OH232617 6.647 8.573 2.676 0.6646 0.2659 0.1438 20573TIP3 H132618 6.736 8.538 2.670 0.5180 -0.3487 1.2765 20573TIP3 H232619 6.656 8.651 2.731 0.3895 -0.3233 1.0593 20574TIP3 OH232620 11.441 2.297 3.695 -0.2179 0.3251 0.0649 20574TIP3 H132621 11.518 2.243 3.710 -0.3011 -0.1754 -1.1304 20574TIP3 H232622 11.404 2.263 3.613 -0.6097 1.8288 -0.4102 20575TIP3 OH232623 1.708 3.060 10.387 -0.3443 -0.4162 0.0198 20575TIP3 H132624 1.784 3.075 10.443 0.1582 -0.6967 -0.5747 20575TIP3 H232625 1.734 2.988 10.330 -1.6721 -1.6592 0.9257 20576TIP3 OH232626 9.391 10.578 1.249 0.1458 -0.0349 0.2149 20576TIP3 H132627 9.353 10.490 1.249 -0.1237 0.0775 -0.3351 20576TIP3 H232628 9.485 10.564 1.236 0.1118 -0.2430 0.1909 20577TIP3 OH232629 1.959 10.721 10.909 -0.3390 0.2204 0.0819 20577TIP3 H132630 1.900 10.763 10.972 -1.4197 -0.5240 -0.4028 20577TIP3 H232631 2.043 10.764 10.922 -1.0559 1.5035 0.5972 20578TIP3 OH232632 4.147 11.557 11.786 -0.2440 -0.4132 -0.1738 20578TIP3 H132633 4.188 11.541 11.871 0.6790 0.3952 -0.4517 20578TIP3 H232634 4.053 11.552 11.803 -0.0579 -0.8851 0.7612 20579TIP3 OH232635 8.776 4.536 11.907 -0.2637 0.3427 -0.1906 20579TIP3 H132636 8.756 4.575 11.992 -2.9207 1.5876 -1.2472 20579TIP3 H232637 8.710 4.466 11.897 1.0774 -0.9165 -0.5592 20580TIP3 OH232638 5.960 5.587 13.630 -0.1088 -0.3374 -0.5664 20580TIP3 H132639 6.031 5.585 13.693 0.1894 -2.9283 -0.8801 20580TIP3 H232640 5.989 5.648 13.562 1.0322 -0.0623 0.1516 20581TIP3 OH232641 9.879 8.045 15.171 0.1146 -0.4689 -0.4360 20581TIP3 H132642 9.893 8.140 15.166 0.8276 -0.3719 2.0552 20581TIP3 H232643 9.793 8.031 15.131 0.3526 1.1134 -1.5764 20582TIP3 OH232644 7.283 0.156 11.897 -0.2307 0.4531 0.4387 20582TIP3 H132645 7.240 0.176 11.980 -1.8271 1.0456 -0.4974 20582TIP3 H232646 7.347 0.226 11.885 -2.2331 2.2646 -0.3331 20583TIP3 OH232647 7.607 3.374 14.371 -0.4300 0.4843 -0.4016 20583TIP3 H132648 7.540 3.308 14.352 -0.2553 0.0852 0.3401 20583TIP3 H232649 7.594 3.396 14.464 0.6405 0.2018 -0.1735 20584TIP3 OH232650 3.820 1.380 2.032 0.0388 -0.0985 0.5336 20584TIP3 H132651 3.865 1.304 1.995 2.9521 1.3826 0.7776 20584TIP3 H232652 3.818 1.443 1.960 -2.7806 -0.4211 0.1821 20585TIP3 OH232653 7.120 7.317 11.067 -0.1083 0.3358 0.0817 20585TIP3 H132654 7.127 7.226 11.096 0.2192 -0.3563 -2.0348 20585TIP3 H232655 7.094 7.365 11.146 -1.2776 -1.7212 1.0230 20586TIP3 OH232656 9.900 5.319 11.451 0.6923 0.0124 -0.6241 20586TIP3 H132657 9.889 5.410 11.423 -0.1132 0.7377 1.7925 20586TIP3 H232658 9.862 5.267 11.380 -0.6889 1.6649 -1.1540 20587TIP3 OH232659 3.982 2.018 13.372 -0.2262 -0.4873 -0.4075 20587TIP3 H132660 3.907 2.014 13.312 -2.4688 -4.3052 2.2014 20587TIP3 H232661 3.968 2.097 13.424 -1.0465 0.1326 -1.5334 20588TIP3 OH232662 8.407 5.448 5.174 -0.9154 0.2481 0.6814 20588TIP3 H132663 8.322 5.403 5.177 -1.0292 0.4817 1.1042 20588TIP3 H232664 8.388 5.532 5.132 -0.6018 -0.2964 -0.6097 20589TIP3 OH232665 11.658 4.584 14.748 -0.1274 -0.0588 -0.9393 20589TIP3 H132666 11.636 4.677 14.749 1.1451 0.3020 1.0654 20589TIP3 H232667 11.589 4.543 14.698 -1.6174 1.7730 -0.4968 20590TIP3 OH232668 7.941 10.534 11.391 0.2725 0.0277 0.4258 20590TIP3 H132669 7.913 10.481 11.316 -1.0902 -1.4096 1.8728 20590TIP3 H232670 7.916 10.623 11.367 1.2553 -0.1442 -1.4333 20591TIP3 OH232671 10.990 2.808 14.915 0.0459 0.1986 0.0591 20591TIP3 H132672 10.992 2.903 14.924 0.3435 0.3035 -1.0142 20591TIP3 H232673 10.928 2.779 14.982 -0.3130 1.1714 0.1651 20592TIP3 OH232674 9.957 8.012 0.357 -0.1200 0.1470 -0.1705 20592TIP3 H132675 9.883 8.023 0.298 -1.5705 1.1275 1.7337 20592TIP3 H232676 10.024 8.072 0.323 0.0597 -1.0945 -2.1783 20593TIP3 OH232677 9.460 1.841 1.125 -0.1585 -0.0765 -0.5360 20593TIP3 H132678 9.386 1.876 1.175 -0.4726 -1.4181 -0.0384 20593TIP3 H232679 9.460 1.748 1.144 0.0928 -0.5288 -2.5769 20594TIP3 OH232680 0.218 11.376 10.690 -0.1891 0.2777 -0.2719 20594TIP3 H132681 0.313 11.377 10.707 -0.0855 1.4893 -0.7986 20594TIP3 H232682 0.197 11.467 10.672 -1.5758 0.1102 0.4027 20595TIP3 OH232683 5.357 2.083 5.581 -0.1148 0.2446 0.1156 20595TIP3 H132684 5.353 2.016 5.512 -1.7276 0.1695 0.2641 20595TIP3 H232685 5.436 2.133 5.560 -1.6665 1.6160 -3.1127 20596TIP3 OH232686 10.832 2.008 15.243 -0.6686 0.3097 0.6614 20596TIP3 H132687 10.823 1.943 15.174 2.1162 -1.1283 1.4870 20596TIP3 H232688 10.902 2.066 15.213 -0.0454 0.1968 1.8227 20597TIP3 OH232689 8.833 2.986 5.034 -0.2817 -0.2373 -0.3737 20597TIP3 H132690 8.792 3.072 5.027 -0.9202 -0.6118 -1.4390 20597TIP3 H232691 8.777 2.937 5.095 -0.4886 -0.2162 -0.5449 20598TIP3 OH232692 5.711 2.895 3.630 -0.7163 -0.2450 0.3805 20598TIP3 H132693 5.685 2.836 3.559 -0.1735 -1.0066 0.8018 20598TIP3 H232694 5.684 2.851 3.710 0.7936 -0.5245 0.7670 20599TIP3 OH232695 6.317 7.682 11.782 -0.1587 0.3772 0.6783 20599TIP3 H132696 6.250 7.655 11.719 0.2022 -2.0831 1.2443 20599TIP3 H232697 6.276 7.672 11.868 -0.2625 2.5800 0.9462 20600TIP3 OH232698 3.556 0.658 0.287 -0.3818 -0.0525 0.2650 20600TIP3 H132699 3.491 0.588 0.292 -1.2458 0.7159 0.1097 20600TIP3 H232700 3.505 0.737 0.267 0.6858 0.4284 -0.7161 20601TIP3 OH232701 1.120 8.240 0.842 -0.9062 -0.1058 -0.1869 20601TIP3 H132702 1.143 8.157 0.802 -1.8683 -0.6235 0.2910 20601TIP3 H232703 1.203 8.276 0.873 -0.4071 -0.5843 -0.9519 20602TIP3 OH232704 10.663 11.984 14.126 0.6622 -0.2743 0.4016 20602TIP3 H132705 10.668 11.974 14.221 1.0798 1.6708 0.6376 20602TIP3 H232706 10.570 11.978 14.106 0.6276 -1.3171 0.8450 20603TIP3 OH232707 8.484 0.294 3.419 -0.4862 0.4047 0.0917 20603TIP3 H132708 8.525 0.281 3.333 -1.1406 -3.9094 0.2040 20603TIP3 H232709 8.547 0.346 3.468 2.3669 -1.3332 -1.4463 20604TIP3 OH232710 1.302 11.808 0.175 -0.5081 0.4553 -0.5323 20604TIP3 H132711 1.324 11.894 0.213 -0.9940 -0.1213 1.1458 20604TIP3 H232712 1.263 11.759 0.248 0.9078 -1.6520 -1.1069 20605TIP3 OH232713 9.708 1.708 2.184 0.5066 0.2683 0.2523 20605TIP3 H132714 9.706 1.726 2.090 -0.7972 1.0529 0.4137 20605TIP3 H232715 9.761 1.779 2.221 -0.1850 0.7827 0.2692 20606TIP3 OH232716 11.694 11.542 3.562 0.0500 -0.0123 -0.2632 20606TIP3 H132717 11.770 11.571 3.511 1.0700 0.0301 1.2157 20606TIP3 H232718 11.634 11.617 3.560 1.5163 1.2587 1.3085 20607TIP3 OH232719 0.536 1.237 10.773 0.5322 -0.2134 0.1701 20607TIP3 H132720 0.582 1.317 10.747 1.3920 -1.2457 -1.7101 20607TIP3 H232721 0.447 1.266 10.792 0.7676 1.1792 -0.6934 20608TIP3 OH232722 3.740 3.565 4.053 0.0518 0.3437 -0.1150 20608TIP3 H132723 3.783 3.646 4.028 -0.3822 0.6138 0.0067 20608TIP3 H232724 3.722 3.520 3.970 -2.2131 1.6555 -0.4083 20609TIP3 OH232725 2.355 8.627 5.159 0.3529 0.5698 0.4404 20609TIP3 H132726 2.349 8.567 5.233 1.3642 1.3658 1.1894 20609TIP3 H232727 2.411 8.698 5.190 0.4621 1.1193 -0.9508 20610TIP3 OH232728 10.960 7.080 12.127 -0.2788 0.4131 0.2302 20610TIP3 H132729 11.009 7.074 12.209 -0.5177 1.8651 0.5130 20610TIP3 H232730 11.011 7.141 12.073 -0.1735 -0.4562 -0.6842 20611TIP3 OH232731 5.050 10.665 14.667 0.2217 0.1697 0.0332 20611TIP3 H132732 5.035 10.702 14.755 -0.5861 -1.4632 0.6167 20611TIP3 H232733 4.998 10.721 14.609 2.5628 2.7318 0.1693 20612TIP3 OH232734 2.290 10.111 11.316 0.0998 0.0823 -0.1387 20612TIP3 H132735 2.313 10.166 11.390 -2.1171 -0.1748 0.8245 20612TIP3 H232736 2.371 10.067 11.292 0.9708 0.5085 1.8500 20613TIP3 OH232737 3.223 4.916 12.572 0.5375 0.5502 0.4783 20613TIP3 H132738 3.157 4.984 12.579 1.0269 1.1297 -0.3018 20613TIP3 H232739 3.177 4.835 12.592 -0.5128 0.8956 -0.4377 20614TIP3 OH232740 1.400 7.298 3.443 -0.0541 -0.0484 0.6022 20614TIP3 H132741 1.333 7.350 3.487 -1.3819 -1.1355 -0.0569 20614TIP3 H232742 1.381 7.306 3.350 0.4686 -0.7101 0.4247 20615TIP3 OH232743 2.763 11.611 13.082 0.6352 0.8370 -0.4030 20615TIP3 H132744 2.811 11.694 13.081 -1.6989 2.3314 1.2963 20615TIP3 H232745 2.672 11.636 13.063 0.0533 -1.5369 -1.0937 20616TIP3 OH232746 8.704 6.318 15.107 0.1252 -0.1310 -0.2137 20616TIP3 H132747 8.773 6.307 15.041 0.2784 0.2948 -0.1286 20616TIP3 H232748 8.634 6.365 15.062 -0.4170 -1.1857 -0.5029 20617TIP3 OH232749 8.971 8.109 5.681 0.1307 0.1791 -0.1079 20617TIP3 H132750 8.937 8.088 5.768 -0.8361 -0.5513 -0.6530 20617TIP3 H232751 8.992 8.202 5.686 1.3395 -0.1224 1.3056 20618TIP3 OH232752 2.721 8.767 12.359 -0.2622 -0.0307 -0.0858 20618TIP3 H132753 2.747 8.708 12.288 1.2616 -1.0898 1.2814 20618TIP3 H232754 2.682 8.710 12.424 1.2734 0.4111 1.2803 20619TIP3 OH232755 7.204 2.399 4.778 0.1242 0.4950 -0.2278 20619TIP3 H132756 7.176 2.323 4.829 3.7368 -1.5416 -0.9046 20619TIP3 H232757 7.175 2.382 4.689 0.0394 0.4546 -0.1922 20620TIP3 OH232758 4.236 6.258 0.621 -0.2319 0.0310 -0.5144 20620TIP3 H132759 4.309 6.225 0.673 1.0738 -1.1428 -2.8932 20620TIP3 H232760 4.274 6.331 0.571 -1.1183 0.3868 -0.6939 20621TIP3 OH232761 0.885 4.029 4.203 -0.0349 0.2186 -0.3778 20621TIP3 H132762 0.790 4.034 4.215 0.0454 1.0395 -0.0329 20621TIP3 H232763 0.919 4.013 4.291 0.2726 1.9995 -0.1299 20622TIP3 OH232764 3.404 6.706 11.861 -0.0306 0.1929 -0.0174 20622TIP3 H132765 3.348 6.779 11.888 -1.2503 -0.1907 -1.3728 20622TIP3 H232766 3.361 6.628 11.896 0.8692 0.0496 0.8006 20623TIP3 OH232767 2.853 7.248 11.830 -0.9845 -0.0619 -0.0254 20623TIP3 H132768 2.906 7.270 11.753 -0.4118 1.4541 0.7485 20623TIP3 H232769 2.771 7.215 11.794 -2.0695 3.6767 -1.4644 20624TIP3 OH232770 8.191 10.508 0.576 0.2121 0.4537 -0.3366 20624TIP3 H132771 8.133 10.559 0.519 -1.3719 0.5498 1.2527 20624TIP3 H232772 8.248 10.574 0.615 -1.6107 1.0844 1.4581 20625TIP3 OH232773 11.338 5.056 12.093 -0.1372 0.4005 0.0797 20625TIP3 H132774 11.386 4.999 12.033 -1.3948 -0.3494 -0.2467 20625TIP3 H232775 11.372 5.034 12.180 -1.2661 -1.5836 0.0674 20626TIP3 OH232776 10.644 1.966 2.734 -0.2764 -0.0131 0.1418 20626TIP3 H132777 10.629 1.873 2.720 -1.1473 0.0727 0.4392 20626TIP3 H232778 10.709 1.991 2.668 -1.5060 -0.4012 -1.2578 20627TIP3 OH232779 1.729 7.412 14.288 -0.0057 0.1913 0.6952 20627TIP3 H132780 1.713 7.438 14.197 -0.9750 0.4622 0.9285 20627TIP3 H232781 1.678 7.475 14.340 -2.4113 -2.0494 1.3067 20628TIP3 OH232782 1.334 0.998 1.041 0.0906 0.4449 -0.2190 20628TIP3 H132783 1.269 0.939 1.002 -0.0379 -0.3322 1.1356 20628TIP3 H232784 1.289 1.037 1.116 1.8475 -2.0188 2.3272 20629TIP3 OH232785 5.265 2.695 5.007 0.5020 -0.3231 -0.3396 20629TIP3 H132786 5.244 2.722 4.918 0.1425 1.4344 0.2290 20629TIP3 H232787 5.287 2.603 5.000 -1.3398 -0.7090 -1.9575 20630TIP3 OH232788 6.943 3.605 11.422 -0.4859 -0.0220 0.0022 20630TIP3 H132789 6.967 3.685 11.376 -0.8394 0.2427 0.2783 20630TIP3 H232790 6.924 3.543 11.351 -1.0737 0.4005 -0.2190 20631TIP3 OH232791 10.357 8.825 10.162 -0.1728 -0.9615 -0.2195 20631TIP3 H132792 10.385 8.757 10.101 -0.2426 -0.3098 -0.9805 20631TIP3 H232793 10.268 8.798 10.187 -1.0161 -0.1168 -2.0937 20632TIP3 OH232794 10.371 0.083 0.456 -0.1072 -0.2637 -0.3420 20632TIP3 H132795 10.356 0.154 0.394 -0.8945 -1.4456 -1.5732 20632TIP3 H232796 10.288 0.075 0.504 0.9488 1.5684 1.9276 20633TIP3 OH232797 9.796 11.283 4.907 0.2021 -0.0881 -0.6221 20633TIP3 H132798 9.810 11.377 4.896 1.6757 -0.2954 -0.6793 20633TIP3 H232799 9.835 11.262 4.992 -0.7995 -0.5267 -0.2574 20634TIP3 OH232800 10.346 8.610 3.368 0.1956 0.0233 -0.3564 20634TIP3 H132801 10.340 8.695 3.325 -0.5564 -0.4299 -1.1558 20634TIP3 H232802 10.292 8.620 3.447 -0.4158 0.0901 -0.7772 20635TIP3 OH232803 4.922 7.320 13.127 -0.2493 -0.4233 -0.0710 20635TIP3 H132804 4.970 7.293 13.049 -0.7108 -0.2214 -0.4322 20635TIP3 H232805 4.930 7.416 13.128 0.1591 -0.4607 0.3960 20636TIP3 OH232806 10.322 6.898 14.578 0.0954 0.4599 -0.0623 20636TIP3 H132807 10.349 6.898 14.486 1.1871 -0.3209 0.2379 20636TIP3 H232808 10.399 6.867 14.625 -0.2711 1.3542 1.1734 20637TIP3 OH232809 0.393 5.713 4.070 -0.5950 0.0803 0.0417 20637TIP3 H132810 0.469 5.655 4.064 -0.3868 0.4985 -2.4843 20637TIP3 H232811 0.402 5.756 4.155 1.8509 -0.1244 -0.0352 20638TIP3 OH232812 10.591 8.793 2.311 -0.5913 0.0662 -0.1018 20638TIP3 H132813 10.575 8.710 2.356 0.6679 -0.5020 -0.6783 20638TIP3 H232814 10.506 8.838 2.315 -1.1835 -1.0546 0.5787 20639TIP3 OH232815 12.075 0.235 15.216 0.4257 0.1608 -0.0718 20639TIP3 H132816 12.059 0.312 15.160 1.0550 -0.1134 -0.6456 20639TIP3 H232817 0.034 0.199 15.184 0.6678 -0.1522 0.8875 20640TIP3 OH232818 9.823 1.007 12.215 0.3801 0.3989 0.2495 20640TIP3 H132819 9.778 0.935 12.172 -0.5368 1.2334 -0.2323 20640TIP3 H232820 9.908 1.012 12.170 0.3108 -0.1500 0.0501 20641TIP3 OH232821 5.174 2.852 9.719 -0.2099 -0.1788 0.4044 20641TIP3 H132822 5.192 2.912 9.647 -1.7996 -0.6258 -0.4051 20641TIP3 H232823 5.226 2.774 9.698 -0.2422 -0.1036 0.0382 20642TIP3 OH232824 6.873 10.998 4.015 -0.4522 0.5669 0.0100 20642TIP3 H132825 6.846 10.944 3.941 -1.0637 3.5264 -2.1079 20642TIP3 H232826 6.792 11.017 4.062 -0.3963 0.4918 0.1380 20643TIP3 OH232827 7.162 6.320 2.065 0.0851 -0.6080 -0.0388 20643TIP3 H132828 7.145 6.403 2.111 0.4085 0.5648 -1.9185 20643TIP3 H232829 7.163 6.344 1.972 0.8174 -2.6278 -0.6018 20644TIP3 OH232830 3.079 9.694 4.194 -0.5893 0.1475 0.4839 20644TIP3 H132831 2.994 9.705 4.151 -0.3936 -0.7325 -0.1556 20644TIP3 H232832 3.111 9.610 4.162 -0.4404 -0.5710 2.3919 20645TIP3 OH232833 4.838 0.314 2.784 -0.2931 -0.8657 0.0715 20645TIP3 H132834 4.772 0.247 2.768 0.4758 -1.5395 -0.2953 20645TIP3 H232835 4.813 0.386 2.726 -0.5800 -1.1963 -0.2217 20646TIP3 OH232836 4.425 2.486 10.633 0.9540 -0.2400 0.0755 20646TIP3 H132837 4.398 2.491 10.725 1.7567 -1.2102 0.3751 20646TIP3 H232838 4.519 2.468 10.636 1.4630 1.9307 -0.9546 20647TIP3 OH232839 4.596 5.376 12.822 0.4844 0.0504 0.6319 20647TIP3 H132840 4.505 5.406 12.814 0.7564 0.4837 -1.4824 20647TIP3 H232841 4.629 5.422 12.900 -0.3786 1.9329 -0.0331 20648TIP3 OH232842 2.333 8.669 13.989 -0.7311 0.0677 -0.2798 20648TIP3 H132843 2.363 8.670 14.080 1.2746 -1.6294 -0.8540 20648TIP3 H232844 2.297 8.756 13.975 1.3559 1.2881 1.3797 20649TIP3 OH232845 7.759 1.247 9.948 -0.2069 0.6213 0.1479 20649TIP3 H132846 7.824 1.244 10.019 0.7189 0.1819 -0.6975 20649TIP3 H232847 7.719 1.160 9.948 -2.1842 1.4380 1.8770 20650TIP3 OH232848 2.448 3.377 11.122 0.7891 0.2780 0.2887 20650TIP3 H132849 2.364 3.370 11.078 1.4412 0.0487 -0.9555 20650TIP3 H232850 2.437 3.325 11.202 -1.2191 2.7741 1.7570 20651TIP3 OH232851 10.869 7.968 3.658 -0.2655 0.2187 -0.2359 20651TIP3 H132852 10.963 7.962 3.646 -0.1670 0.1157 0.5161 20651TIP3 H232853 10.857 8.036 3.724 -0.6487 -0.4698 0.4171 20652TIP3 OH232854 7.856 4.811 11.133 -0.1097 -0.8829 0.2833 20652TIP3 H132855 7.851 4.811 11.037 2.7091 2.2516 -0.0444 20652TIP3 H232856 7.801 4.885 11.160 1.1647 -0.0899 0.8025 20653TIP3 OH232857 0.844 7.118 12.043 0.2354 0.0583 -0.4119 20653TIP3 H132858 0.879 7.040 12.086 -1.3615 0.1635 1.1774 20653TIP3 H232859 0.922 7.164 12.011 1.4984 -0.3316 1.8903 20654TIP3 OH232860 9.598 0.786 4.384 0.3317 -0.3774 -0.3249 20654TIP3 H132861 9.506 0.765 4.368 -0.0854 1.3783 -0.4649 20654TIP3 H232862 9.618 0.746 4.469 -0.4825 -0.9567 -0.3972 20655TIP3 OH232863 1.365 2.411 14.543 -0.0170 -0.6416 0.3970 20655TIP3 H132864 1.282 2.458 14.554 -0.5257 -1.3718 -0.2848 20655TIP3 H232865 1.376 2.402 14.449 0.5593 -1.0501 0.4983 20656TIP3 OH232866 5.188 9.249 12.669 -0.3282 0.4318 -0.3405 20656TIP3 H132867 5.282 9.233 12.667 -0.7951 -2.9323 -2.1434 20656TIP3 H232868 5.157 9.199 12.745 -1.0083 -1.7779 -1.9670 20657TIP3 OH232869 6.334 5.426 13.917 0.0494 0.7722 0.4630 20657TIP3 H132870 6.309 5.452 13.828 -1.4352 0.2872 0.7128 20657TIP3 H232871 6.359 5.334 13.909 0.8273 0.9857 0.3905 20658TIP3 OH232872 6.599 9.016 11.283 -0.1857 0.3860 0.0251 20658TIP3 H132873 6.632 9.025 11.372 -0.0983 0.6880 -0.0382 20658TIP3 H232874 6.507 9.041 11.288 0.3857 2.7808 -0.4195 20659TIP3 OH232875 4.123 7.778 9.965 0.3221 -0.3373 -0.1220 20659TIP3 H132876 4.036 7.815 9.979 -0.1125 -0.3460 -2.4968 20659TIP3 H232877 4.168 7.841 9.909 0.2997 -2.2566 -2.4879 20660TIP3 OH232878 7.532 5.455 0.240 -0.2803 0.2958 -0.6158 20660TIP3 H132879 7.508 5.380 0.186 0.3193 1.7157 -3.0207 20660TIP3 H232880 7.481 5.528 0.204 0.2592 1.3554 0.6579 20661TIP3 OH232881 4.269 4.886 0.030 -0.2720 -0.2021 0.0939 20661TIP3 H132882 4.248 4.858 0.119 0.6001 1.0305 0.7122 20661TIP3 H232883 4.226 4.971 0.020 0.6199 0.2257 -0.2292 20662TIP3 OH232884 2.969 3.900 4.092 0.4126 -0.1443 -1.0083 20662TIP3 H132885 3.019 3.972 4.131 -0.0365 -0.2871 -0.1536 20662TIP3 H232886 3.029 3.825 4.096 0.1139 -0.3435 0.1212 20663TIP3 OH232887 10.674 9.449 11.502 0.4297 -0.5908 -0.0496 20663TIP3 H132888 10.606 9.396 11.544 -1.2215 -0.2290 -2.1103 20663TIP3 H232889 10.633 9.535 11.490 1.0601 -0.4922 -1.7443 20664TIP3 OH232890 4.874 5.136 4.325 -0.5964 0.0966 0.4052 20664TIP3 H132891 4.851 5.189 4.249 -0.7939 0.6278 0.8389 20664TIP3 H232892 4.791 5.104 4.359 -0.5994 0.8588 1.1254 20665TIP3 OH232893 3.242 10.392 0.582 0.4508 -0.0496 -0.8153 20665TIP3 H132894 3.244 10.465 0.520 0.0503 0.2628 -0.4754 20665TIP3 H232895 3.293 10.423 0.657 -0.4651 0.2433 -0.2976 20666TIP3 OH232896 6.026 0.621 14.216 -0.0202 -0.6079 0.2470 20666TIP3 H132897 5.947 0.601 14.166 0.7510 0.0041 -1.2511 20666TIP3 H232898 6.012 0.711 14.246 -0.8303 -1.2269 1.8910 20667TIP3 OH232899 6.861 11.505 13.324 -0.2456 0.6204 0.2844 20667TIP3 H132900 6.808 11.464 13.392 -0.4544 0.7891 0.2237 20667TIP3 H232901 6.929 11.552 13.372 0.5591 -0.5522 0.3340 20668TIP3 OH232902 8.044 11.700 13.367 -0.3137 -0.0244 -0.2989 20668TIP3 H132903 8.069 11.783 13.407 -1.7753 0.3791 -0.1828 20668TIP3 H232904 7.997 11.653 13.435 2.8301 -2.2247 0.6027 20669TIP3 OH232905 7.204 10.094 1.288 0.0036 0.4718 -0.1812 20669TIP3 H132906 7.231 10.045 1.210 0.3301 -0.1727 0.3311 20669TIP3 H232907 7.283 10.138 1.318 -0.0950 0.6237 -0.1416 20670TIP3 OH232908 7.081 4.422 1.999 1.0557 0.2114 0.4291 20670TIP3 H132909 7.083 4.442 1.905 1.2915 0.2713 0.4461 20670TIP3 H232910 7.018 4.483 2.035 0.8350 0.0707 0.2808 20671TIP3 OH232911 2.882 4.265 14.723 -0.1480 0.1937 0.3132 20671TIP3 H132912 2.885 4.354 14.688 0.0517 -0.3015 -0.9762 20671TIP3 H232913 2.812 4.267 14.788 1.5045 1.9284 2.1674 20672TIP3 OH232914 11.351 5.521 3.825 0.3030 0.3967 -0.1664 20672TIP3 H132915 11.433 5.496 3.782 1.0943 2.0589 0.3146 20672TIP3 H232916 11.286 5.522 3.754 0.5367 -1.4743 -0.4586 20673TIP3 OH232917 6.897 9.505 3.334 0.2682 0.2902 0.4114 20673TIP3 H132918 6.959 9.467 3.397 0.6183 -0.4664 -0.3756 20673TIP3 H232919 6.876 9.434 3.275 -1.0315 0.6628 0.4015 20674TIP3 OH232920 4.321 9.392 2.118 0.2101 0.0627 0.1857 20674TIP3 H132921 4.345 9.305 2.149 0.7530 -0.8769 -2.6023 20674TIP3 H232922 4.230 9.403 2.145 -0.5749 -2.3004 -1.1845 20675TIP3 OH232923 4.251 1.968 10.854 0.2231 -0.4973 -0.3483 20675TIP3 H132924 4.225 1.989 10.764 -1.8008 -0.0819 0.2939 20675TIP3 H232925 4.175 1.925 10.892 1.0667 -0.7096 1.1672 20676TIP3 OH232926 5.776 0.583 14.106 -0.1043 -0.2279 -0.1086 20676TIP3 H132927 5.747 0.561 14.017 -0.7161 0.2497 -0.0297 20676TIP3 H232928 5.706 0.638 14.142 0.2403 -0.2326 0.5926 20677TIP3 OH232929 3.944 11.222 2.641 0.2419 -0.1150 -0.0528 20677TIP3 H132930 4.024 11.272 2.629 0.3374 -0.8166 -3.3641 20677TIP3 H232931 3.961 11.165 2.716 0.6949 3.4717 2.8493 20678TIP3 OH232932 0.083 1.675 12.202 -0.6009 -0.0683 0.1615 20678TIP3 H132933 0.098 1.637 12.289 -0.6245 1.4240 0.8482 20678TIP3 H232934 0.033 1.755 12.219 2.5604 2.3576 -0.7686 20679TIP3 OH232935 7.049 0.623 13.763 0.1892 0.0699 0.8229 20679TIP3 H132936 7.069 0.647 13.673 0.9142 -1.6599 0.4732 20679TIP3 H232937 7.017 0.703 13.804 -3.1317 0.2629 -1.7791 20680TIP3 OH232938 7.194 11.137 1.868 0.2140 -0.2288 0.5031 20680TIP3 H132939 7.175 11.070 1.933 -1.1746 -0.9409 -0.6022 20680TIP3 H232940 7.244 11.092 1.800 0.1551 0.0948 0.2402 20681TIP3 OH232941 5.043 1.835 3.668 0.6569 0.0944 0.7138 20681TIP3 H132942 5.024 1.796 3.754 1.7597 -1.8123 0.1646 20681TIP3 H232943 5.058 1.928 3.686 0.8518 -0.2561 2.5856 20682TIP3 OH232944 2.964 8.140 14.926 -0.1405 -0.5419 -0.6287 20682TIP3 H132945 2.996 8.229 14.939 2.2302 -1.0260 -2.5889 20682TIP3 H232946 2.922 8.142 14.840 -1.3708 -1.0308 -0.0684 20683TIP3 OH232947 10.168 0.229 3.991 0.8919 -0.0676 1.0175 20683TIP3 H132948 10.198 0.260 3.905 -0.9293 -2.4915 -0.6597 20683TIP3 H232949 10.206 0.141 3.999 -1.3230 -1.0677 1.2504 20684TIP3 OH232950 4.701 10.736 11.131 0.6754 1.1597 0.1000 20684TIP3 H132951 4.676 10.813 11.081 -0.6230 0.1866 -0.7969 20684TIP3 H232952 4.766 10.692 11.076 -0.1894 0.4858 -0.3857 20685TIP3 OH232953 11.507 4.401 14.597 -0.0480 -0.1095 0.2760 20685TIP3 H132954 11.531 4.345 14.524 -0.1293 -0.6948 0.6928 20685TIP3 H232955 11.412 4.409 14.591 -0.1537 -0.8385 0.7894 20686TIP3 OH232956 8.666 8.281 9.573 -0.1854 -0.0291 0.1414 20686TIP3 H132957 8.594 8.335 9.539 0.6612 0.9635 -0.1277 20686TIP3 H232958 8.727 8.344 9.613 1.0453 -0.7181 -0.5809 20687TIP3 OH232959 9.653 11.210 0.823 0.1268 -0.1514 0.6243 20687TIP3 H132960 9.617 11.299 0.828 -0.0936 0.0568 -2.6875 20687TIP3 H232961 9.576 11.153 0.824 0.1598 -0.1956 0.7760 20688TIP3 OH232962 3.898 9.587 13.937 -0.0057 0.0703 0.1939 20688TIP3 H132963 3.941 9.509 13.900 2.5009 1.3492 0.2125 20688TIP3 H232964 3.821 9.600 13.881 0.6210 -1.2553 -1.0702 20689TIP3 OH232965 11.787 6.605 4.952 -0.1913 -0.0875 -0.5756 20689TIP3 H132966 11.724 6.676 4.966 -0.5352 -0.3902 -0.5598 20689TIP3 H232967 11.823 6.588 5.039 1.4467 1.4707 -0.8862 20690TIP3 OH232968 9.477 10.884 12.015 -0.1604 0.2276 0.0046 20690TIP3 H132969 9.437 10.939 12.083 0.8219 -0.6654 1.3711 20690TIP3 H232970 9.464 10.795 12.046 0.1011 -0.2233 -1.1270 20691TIP3 OH232971 7.418 2.812 14.741 -0.1832 -0.0517 0.4140 20691TIP3 H132972 7.357 2.750 14.700 0.4109 -0.4491 0.1099 20691TIP3 H232973 7.425 2.782 14.831 -0.8048 0.2855 0.5800 20692TIP3 OH232974 9.960 4.438 14.648 0.0553 0.2011 0.0140 20692TIP3 H132975 9.892 4.443 14.715 -1.3468 0.4100 -1.3778 20692TIP3 H232976 10.042 4.442 14.697 -0.9102 1.8224 1.6176 20693TIP3 OH232977 0.315 11.885 4.163 0.1264 0.0947 0.0183 20693TIP3 H132978 0.255 11.945 4.119 -2.2943 -2.6119 -0.6804 20693TIP3 H232979 0.260 11.812 4.192 2.6039 -1.0578 2.2892 20694TIP3 OH232980 9.903 11.850 14.188 -0.7382 0.6057 0.2960 20694TIP3 H132981 9.968 11.848 14.118 0.0492 -0.8454 1.0441 20694TIP3 H232982 9.820 11.828 14.144 -0.2633 -0.2441 -0.2040 20695TIP3 OH232983 2.838 6.070 12.704 -0.2875 0.8222 0.0854 20695TIP3 H132984 2.872 6.030 12.624 -1.7768 -1.6187 0.5436 20695TIP3 H232985 2.840 5.999 12.769 -0.7526 2.2339 1.7269 20696TIP3 OH232986 1.577 3.387 11.708 -0.4657 0.4584 -0.6581 20696TIP3 H132987 1.654 3.331 11.720 -1.2722 -0.7913 -1.1578 20696TIP3 H232988 1.513 3.355 11.771 -0.3950 1.9040 0.1992 20697TIP3 OH232989 4.278 5.162 10.750 0.1934 -0.5813 -0.1664 20697TIP3 H132990 4.327 5.235 10.786 1.0310 -1.8004 1.2256 20697TIP3 H232991 4.263 5.187 10.658 -0.2641 1.6765 0.4491 20698TIP3 OH232992 4.586 11.425 0.884 -0.0967 -0.2340 0.2992 20698TIP3 H132993 4.637 11.364 0.831 -1.4865 -0.4985 -0.7670 20698TIP3 H232994 4.578 11.503 0.829 -1.3467 -0.4193 0.1892 20699TIP3 OH232995 5.747 12.090 4.725 -0.0943 -0.0767 -0.2829 20699TIP3 H132996 5.775 0.045 4.773 0.0130 -0.9345 1.1033 20699TIP3 H232997 5.700 0.001 4.649 -0.2367 1.3326 0.4071 20700TIP3 OH232998 1.311 9.832 1.461 -0.3476 0.0345 -0.2516 20700TIP3 H132999 1.398 9.871 1.456 -0.3841 0.2003 0.3424 20700TIP3 H233000 1.327 9.739 1.477 -0.2806 0.1061 0.1035 20701TIP3 OH233001 12.074 10.098 13.517 0.5975 0.2074 0.0786 20701TIP3 H133002 12.005 10.061 13.573 -0.1042 -0.0749 -0.9462 20701TIP3 H233003 12.083 10.188 13.547 0.3915 0.0010 0.7882 20702TIP3 OH233004 8.638 10.818 11.730 -0.0409 -0.7502 -0.1824 20702TIP3 H133005 8.723 10.790 11.765 0.0676 -2.2586 -1.5195 20702TIP3 H233006 8.600 10.871 11.800 2.0108 0.0413 0.4256 20703TIP3 OH233007 2.839 1.421 14.208 0.1311 0.0962 0.0984 20703TIP3 H133008 2.893 1.473 14.267 -0.1103 0.3575 0.0943 20703TIP3 H233009 2.836 1.473 14.127 1.1548 -0.6467 -0.4510 20704TIP3 OH233010 4.345 6.458 12.093 0.0817 -0.4636 -0.3631 20704TIP3 H133011 4.267 6.501 12.057 1.9111 1.1702 -2.6406 20704TIP3 H233012 4.321 6.365 12.100 -3.0011 0.3379 1.8816 20705TIP3 OH233013 0.036 4.615 14.872 0.1366 -0.5116 0.5204 20705TIP3 H133014 12.068 4.587 14.859 0.0173 0.0974 0.0360 20705TIP3 H233015 0.071 4.551 14.935 -0.0540 -1.9232 -0.7490 20706TIP3 OH233016 3.988 0.763 2.698 0.4177 -0.2386 -0.3426 20706TIP3 H133017 4.013 0.853 2.716 -1.1353 -0.0032 0.8703 20706TIP3 H233018 3.928 0.769 2.623 1.0230 -0.3779 -0.8443 20707TIP3 OH233019 6.935 5.065 11.365 0.2889 -0.0605 -0.7067 20707TIP3 H133020 6.905 5.102 11.282 -1.4699 3.1684 1.1399 20707TIP3 H233021 7.030 5.074 11.362 0.3013 -0.4517 -2.5206 20708TIP3 OH233022 0.021 3.262 4.937 0.0391 -0.7955 0.0117 20708TIP3 H133023 0.041 3.203 5.010 -2.0808 -2.6712 -0.7996 20708TIP3 H233024 12.060 3.231 4.904 0.9864 -0.1420 -3.3626 20709TIP3 OH233025 6.105 2.964 3.166 0.8021 0.2723 -0.2347 20709TIP3 H133026 6.100 3.052 3.204 0.6855 -0.6002 1.8502 20709TIP3 H233027 6.084 2.905 3.238 -0.4947 -1.4384 -1.9033 20710TIP3 OH233028 2.755 10.761 3.680 0.1542 -0.6086 -0.0057 20710TIP3 H133029 2.823 10.797 3.621 -0.3531 0.7283 0.1896 20710TIP3 H233030 2.733 10.834 3.737 -1.5615 -0.9822 -0.1575 20711TIP3 OH233031 4.239 3.874 1.903 0.6971 0.7543 -0.4782 20711TIP3 H133032 4.300 3.800 1.897 1.5769 1.4482 -0.3108 20711TIP3 H233033 4.189 3.858 1.983 -1.0770 -1.0826 -1.8646 20712TIP3 OH233034 4.157 1.628 15.410 -0.6670 -0.1411 -0.4047 20712TIP3 H133035 4.180 1.610 0.040 -0.8650 1.6230 0.0485 20712TIP3 H233036 4.063 1.646 15.412 -0.6888 -0.1609 -0.9688 20713TIP3 OH233037 0.188 10.725 1.262 0.1257 0.2749 -0.1840 20713TIP3 H133038 0.212 10.812 1.293 0.0910 -0.1225 1.0024 20713TIP3 H233039 0.268 10.674 1.269 -0.1361 -0.0834 0.2247 20714TIP3 OH233040 3.717 3.515 0.731 -0.2066 0.0670 -0.0078 20714TIP3 H133041 3.665 3.593 0.747 -1.4540 -0.2488 -2.1125 20714TIP3 H233042 3.662 3.460 0.675 0.9779 -1.9424 0.6854 20715TIP3 OH233043 5.524 4.365 0.082 0.1597 0.4201 0.1167 20715TIP3 H133044 5.551 4.356 15.452 -0.2871 1.9859 -0.2072 20715TIP3 H233045 5.606 4.370 0.131 0.4024 -0.8088 -0.1358 20716TIP3 OH233046 1.729 0.768 12.382 -0.1145 0.2716 0.3285 20716TIP3 H133047 1.680 0.850 12.376 -1.0845 -0.0981 2.3865 20716TIP3 H233048 1.688 0.721 12.455 0.8819 -1.7366 -0.3444 20717TIP3 OH233049 8.939 9.787 10.054 -0.1641 -0.3596 0.4104 20717TIP3 H133050 8.876 9.858 10.043 -1.1260 -1.2195 0.2185 20717TIP3 H233051 9.015 9.829 10.095 -1.5801 0.3626 2.4898 20718TIP3 OH233052 0.838 10.982 3.210 -0.5269 0.1714 -0.2570 20718TIP3 H133053 0.804 10.911 3.156 0.7879 -0.0101 -0.8872 20718TIP3 H233054 0.760 11.021 3.252 -1.1802 -2.5430 1.2832 20719TIP3 OH233055 0.736 8.421 10.822 0.0512 0.7168 -0.4102 20719TIP3 H133056 0.815 8.437 10.770 0.3679 0.4839 -0.0113 20719TIP3 H233057 0.763 8.436 10.912 0.2267 -1.3780 -0.0509 20720TIP3 OH233058 8.845 3.294 3.914 0.0475 -0.5587 -0.2477 20720TIP3 H133059 8.840 3.215 3.966 0.0788 -0.0913 0.4799 20720TIP3 H233060 8.818 3.267 3.826 0.1410 -1.3849 -0.0293 20721TIP3 OH233061 3.819 4.330 0.682 0.4061 0.5938 -0.2477 20721TIP3 H133062 3.774 4.326 0.766 -0.5357 1.5285 -0.6845 20721TIP3 H233063 3.911 4.314 0.703 0.2522 1.2859 1.0260 20722TIP3 OH233064 1.243 9.630 11.673 0.3501 0.2853 -0.5912 20722TIP3 H133065 1.235 9.604 11.765 1.4816 1.7755 -0.0338 20722TIP3 H233066 1.153 9.627 11.640 -0.1505 0.1909 0.6936 20723TIP3 OH233067 10.313 2.451 5.520 -0.0782 0.0647 -0.5216 20723TIP3 H133068 10.362 2.476 5.599 0.3678 2.2081 -1.4132 20723TIP3 H233069 10.351 2.368 5.494 2.1514 0.9740 -0.3733 20724TIP3 OH233070 11.694 2.415 14.292 0.2773 -0.4268 -0.0952 20724TIP3 H133071 11.681 2.508 14.311 -0.9419 -1.0674 2.9918 20724TIP3 H233072 11.620 2.391 14.237 0.3450 0.3389 -0.5218 20725TIP3 OH233073 5.825 10.971 10.898 0.2269 -0.2554 -0.2780 20725TIP3 H133074 5.892 10.905 10.920 -0.4816 -1.6441 -2.0481 20725TIP3 H233075 5.872 11.040 10.853 0.9926 0.5283 1.6311 20726TIP3 OH233076 9.405 2.978 13.031 -0.2679 -0.0468 -0.1613 20726TIP3 H133077 9.492 2.965 13.069 -0.9524 -1.8959 0.8829 20726TIP3 H233078 9.373 3.059 13.071 0.2304 -0.3561 0.8964 20727TIP3 OH233079 8.609 9.845 11.334 0.0455 -0.1393 -0.1585 20727TIP3 H133080 8.527 9.885 11.363 -0.1591 0.4633 -1.4804 20727TIP3 H233081 8.584 9.756 11.308 0.3562 -0.9299 2.0374 20728TIP3 OH233082 10.466 10.827 14.570 -0.3975 0.2564 -0.0828 20728TIP3 H133083 10.439 10.757 14.630 0.5646 -0.7864 -0.8092 20728TIP3 H233084 10.425 10.805 14.487 -0.2411 0.6634 -0.2698 20729TIP3 OH233085 5.449 3.303 15.136 -0.3649 0.2237 0.2614 20729TIP3 H133086 5.527 3.357 15.139 -0.7726 0.8570 -0.2928 20729TIP3 H233087 5.473 3.229 15.080 0.3308 -0.4166 1.3670 20730TIP3 OH233088 5.986 0.917 3.216 -0.3162 -0.2373 -0.3879 20730TIP3 H133089 5.919 0.849 3.220 -0.7993 0.0477 -2.5265 20730TIP3 H233090 6.000 0.932 3.123 1.8105 0.6413 0.0114 20731TIP3 OH233091 2.673 11.066 4.958 -0.2142 0.5557 0.2551 20731TIP3 H133092 2.611 10.995 4.942 -1.7965 1.2727 2.5831 20731TIP3 H233093 2.635 11.142 4.913 1.1245 0.1667 -1.6577 20732TIP3 OH233094 2.882 12.115 10.714 -0.5191 0.0529 -0.2249 20732TIP3 H133095 2.835 0.038 10.783 -1.0626 -0.0441 -0.5238 20732TIP3 H233096 2.962 12.084 10.756 -0.9894 -0.2703 0.4502 20733TIP3 OH233097 1.532 2.747 11.569 -0.2300 0.1167 0.0163 20733TIP3 H133098 1.529 2.665 11.618 1.6116 1.0684 1.8882 20733TIP3 H233099 1.598 2.799 11.614 1.3809 1.2388 -3.3199 20734TIP3 OH233100 3.796 2.623 3.431 0.1611 -0.3982 0.1305 20734TIP3 H133101 3.734 2.632 3.503 -0.1510 0.9777 -0.2886 20734TIP3 H233102 3.755 2.560 3.372 -0.4781 -0.0897 0.2339 20735TIP3 OH233103 9.016 0.338 12.851 0.0620 0.0458 0.1675 20735TIP3 H133104 8.998 0.258 12.801 -0.3851 0.8389 -0.9601 20735TIP3 H233105 9.106 0.328 12.880 0.2144 -0.5876 -0.4966 20736TIP3 OH233106 0.973 0.615 15.026 -0.1374 -0.0383 -0.2174 20736TIP3 H133107 0.941 0.568 14.950 -1.3213 -0.3729 0.4640 20736TIP3 H233108 1.061 0.643 15.001 0.0934 -1.4443 -1.1468 20737TIP3 OH233109 10.427 4.638 12.215 0.1740 0.2418 -0.4400 20737TIP3 H133110 10.488 4.599 12.153 0.5688 1.5215 -0.8933 20737TIP3 H233111 10.483 4.680 12.280 -0.2333 0.5071 -0.2577 20738TIP3 OH233112 2.668 12.091 0.660 0.1592 -0.3554 -0.1250 20738TIP3 H133113 2.680 12.086 0.755 0.3529 1.3708 -0.0343 20738TIP3 H233114 2.583 12.051 0.644 -1.6869 2.6974 1.2808 20739TIP3 OH233115 0.039 4.181 13.735 -0.0502 0.1589 -0.0763 20739TIP3 H133116 0.043 4.204 13.828 -2.5947 1.3168 -0.1550 20739TIP3 H233117 0.034 4.086 13.733 -2.1454 0.1920 1.1681 20740TIP3 OH233118 4.540 5.158 12.078 0.2779 -0.2209 -0.2840 20740TIP3 H133119 4.626 5.129 12.108 0.9511 0.8404 -1.1046 20740TIP3 H233120 4.559 5.216 12.004 -1.1559 -0.1199 -0.5944 20741TIP3 OH233121 6.916 2.009 14.497 -0.1126 0.5593 0.2743 20741TIP3 H133122 6.870 1.941 14.546 0.7578 0.3059 0.7534 20741TIP3 H233123 6.848 2.073 14.477 -1.9135 -2.1550 -3.5585 20742TIP3 OH233124 6.855 4.053 9.628 0.1665 0.2867 -0.2532 20742TIP3 H133125 6.822 4.041 9.538 -1.0167 3.0990 -0.2810 20742TIP3 H233126 6.945 4.081 9.616 0.5377 -0.9432 -0.4632 20743TIP3 OH233127 0.846 2.274 10.346 -0.1909 -0.6452 0.3043 20743TIP3 H133128 0.810 2.223 10.273 1.0016 -1.3464 0.1823 20743TIP3 H233129 0.925 2.226 10.372 0.1402 0.3412 1.1652 20744TIP3 OH233130 0.025 11.599 14.169 0.1691 -0.4683 -0.0653 20744TIP3 H133131 0.057 11.528 14.224 -0.0338 -0.7124 -0.2637 20744TIP3 H233132 12.105 11.556 14.096 1.6241 -0.1785 -1.1591 20745TIP3 OH233133 6.408 10.098 11.803 0.0105 0.2995 -0.7111 20745TIP3 H133134 6.432 10.178 11.849 -0.4137 0.5554 -0.9360 20745TIP3 H233135 6.320 10.114 11.769 -1.4288 -1.3759 1.8811 20746TIP3 OH233136 9.625 10.906 4.434 0.3092 -0.0449 -0.5971 20746TIP3 H133137 9.670 10.977 4.389 -1.7268 0.4741 -1.9422 20746TIP3 H233138 9.544 10.892 4.383 -0.6768 -1.4501 1.2210 20747TIP3 OH233139 4.360 0.166 3.949 0.1946 0.4984 -0.2508 20747TIP3 H133140 4.438 0.218 3.968 0.8893 -1.0744 1.5254 20747TIP3 H233141 4.287 0.222 3.974 0.9078 0.8300 1.2015 20748TIP3 OH233142 9.503 3.003 1.793 -0.2575 -0.1371 -0.2739 20748TIP3 H133143 9.566 2.936 1.769 -0.7980 -0.6588 -0.2423 20748TIP3 H233144 9.556 3.072 1.834 0.1582 -1.0862 0.8560 20749TIP3 OH233145 1.768 3.215 11.251 -0.3898 -0.2318 -0.3271 20749TIP3 H133146 1.739 3.260 11.172 -1.7705 -1.3149 -0.4661 20749TIP3 H233147 1.688 3.193 11.298 0.4121 0.6534 1.5563 20750TIP3 OH233148 7.863 0.138 1.300 0.5791 0.1389 -0.9301 20750TIP3 H133149 7.952 0.115 1.272 0.3800 0.6816 -2.0933 20750TIP3 H233150 7.843 0.218 1.251 -1.0883 -0.7709 -1.8452 20751TIP3 OH233151 2.697 10.509 3.525 0.6874 0.3421 -0.0212 20751TIP3 H133152 2.622 10.456 3.551 0.4340 0.3602 -0.6934 20751TIP3 H233153 2.688 10.590 3.575 0.2731 0.3298 -0.0751 20752TIP3 OH233154 7.635 7.365 12.504 -0.2524 -0.4086 -0.2839 20752TIP3 H133155 7.587 7.285 12.525 0.8085 -0.7022 1.1791 20752TIP3 H233156 7.596 7.432 12.561 -1.9277 0.4603 -2.3217 20753TIP3 OH233157 1.074 10.965 1.629 -0.0138 -0.6175 0.2018 20753TIP3 H133158 1.122 10.993 1.707 -0.2695 -1.1452 0.5462 20753TIP3 H233159 1.074 11.043 1.573 -1.1882 0.2884 1.3814 20754TIP3 OH233160 6.302 3.492 13.142 -0.7776 -0.2674 0.0596 20754TIP3 H133161 6.355 3.435 13.198 -1.5454 1.3001 2.5882 20754TIP3 H233162 6.362 3.560 13.112 -0.5396 -0.6347 -0.2937 20755TIP3 OH233163 0.674 10.549 9.744 0.5954 0.0243 -0.8774 20755TIP3 H133164 0.742 10.571 9.681 1.8049 -1.1624 -0.0480 20755TIP3 H233165 0.721 10.504 9.815 -1.2202 -2.3025 -1.0244 20756TIP3 OH233166 10.715 8.578 12.315 -0.5009 0.2665 -0.3261 20756TIP3 H133167 10.687 8.529 12.238 -1.0423 1.4778 -0.9208 20756TIP3 H233168 10.748 8.511 12.375 2.4214 -0.5401 -2.5967 20757TIP3 OH233169 3.239 5.976 10.852 0.0856 0.1551 -0.0414 20757TIP3 H133170 3.216 6.026 10.774 -1.2176 -0.4596 -0.0834 20757TIP3 H233171 3.333 5.961 10.845 0.2342 1.3014 -0.7699 20758TIP3 OH233172 9.081 2.027 9.503 0.1776 -0.2939 0.0863 20758TIP3 H133173 9.011 1.971 9.536 -1.1366 1.6775 0.8185 20758TIP3 H233174 9.130 1.972 9.442 -0.9981 -2.2200 0.8162 20759TIP3 OH233175 10.710 9.778 11.939 -0.0352 -0.2459 -0.0368 20759TIP3 H133176 10.623 9.785 11.900 -0.9220 -0.4800 1.7838 20759TIP3 H233177 10.714 9.688 11.971 -0.4963 0.6636 2.8373 20760TIP3 OH233178 12.019 1.609 14.418 -0.1104 0.4968 0.0797 20760TIP3 H133179 11.954 1.540 14.408 0.6162 -0.1995 0.0479 20760TIP3 H233180 12.092 1.581 14.362 0.3192 1.1277 0.3167 20761TIP3 OH233181 7.045 2.050 14.278 -0.0398 0.2321 -0.3531 20761TIP3 H133182 7.079 2.139 14.289 0.3928 0.1144 -0.6866 20761TIP3 H233183 6.977 2.042 14.345 0.2127 0.6659 -0.0367 20762TIP3 OH233184 10.878 3.981 3.821 0.4694 0.4634 0.1743 20762TIP3 H133185 10.828 3.998 3.901 0.7188 1.2222 0.1694 20762TIP3 H233186 10.895 3.886 3.824 -0.1802 0.3575 0.6313 20763TIP3 OH233187 11.217 10.137 10.178 -0.0447 0.3732 -0.6105 20763TIP3 H133188 11.178 10.113 10.262 -0.6881 0.9949 -0.7275 20763TIP3 H233189 11.309 10.152 10.198 -0.4363 1.7558 0.2437 20764TIP3 OH233190 1.416 10.562 4.778 -0.0415 0.0182 0.1926 20764TIP3 H133191 1.471 10.578 4.701 0.9079 2.9257 1.3592 20764TIP3 H233192 1.329 10.591 4.752 0.1057 0.2764 -0.0108 20765TIP3 OH233193 3.877 8.275 10.990 0.3022 0.0531 -0.4489 20765TIP3 H133194 3.802 8.218 11.006 0.9176 -0.5751 0.3071 20765TIP3 H233195 3.941 8.250 11.057 0.2285 2.3191 0.5628 20766TIP3 OH233196 0.487 3.760 3.594 -0.1460 -0.0320 0.2968 20766TIP3 H133197 0.426 3.741 3.665 0.1228 -1.3853 0.1823 20766TIP3 H233198 0.557 3.696 3.604 0.8754 0.9809 -0.0574 20767TIP3 OH233199 7.134 1.658 9.267 -0.0293 0.6465 0.1833 20767TIP3 H133200 7.149 1.752 9.253 0.7992 0.3919 -0.7039 20767TIP3 H233201 7.190 1.615 9.203 -0.0907 -0.4712 0.8670 20768TIP3 OH233202 0.750 1.541 1.566 0.1516 0.0779 0.4673 20768TIP3 H133203 0.678 1.583 1.519 0.4251 -0.5091 -0.4997 20768TIP3 H233204 0.828 1.568 1.518 0.2706 -2.2834 -0.7983 20769TIP3 OH233205 2.597 8.752 4.563 -0.7790 -0.2782 0.3049 20769TIP3 H133206 2.588 8.805 4.484 -1.1680 -1.2943 -0.3586 20769TIP3 H233207 2.665 8.688 4.542 0.6665 0.7662 1.5750 20770TIP3 OH233208 2.556 0.379 10.660 0.0846 -0.3149 -0.8842 20770TIP3 H133209 2.524 0.428 10.736 1.1752 0.7152 -1.0612 20770TIP3 H233210 2.515 0.293 10.668 -0.4381 0.0333 0.4372 20771TIP3 OH233211 4.173 3.050 14.607 -0.3757 0.7265 -0.1597 20771TIP3 H133212 4.132 3.018 14.688 -0.1644 -3.1713 -1.3929 20771TIP3 H233213 4.240 3.111 14.637 0.1560 -1.0714 2.6942 20772TIP3 OH233214 0.133 6.029 4.841 0.5839 0.0635 -0.3565 20772TIP3 H133215 0.135 6.120 4.812 1.2768 -0.2804 -1.4409 20772TIP3 H233216 0.127 6.034 4.937 -4.0307 1.2447 -0.5220 20773TIP3 OH233217 3.914 8.648 4.883 0.3281 0.5991 0.1782 20773TIP3 H133218 3.884 8.738 4.893 0.0629 0.4924 0.3382 20773TIP3 H233219 3.959 8.647 4.799 1.1344 1.1021 0.5873 20774TIP3 OH233220 0.809 10.167 14.470 -0.1970 0.1358 0.3376 20774TIP3 H133221 0.775 10.165 14.560 -1.1079 0.0539 0.0016 20774TIP3 H233222 0.876 10.099 14.469 0.0418 0.3422 1.0328 20775TIP3 OH233223 4.039 7.674 13.497 -0.4576 0.2455 0.6997 20775TIP3 H133224 4.104 7.689 13.428 0.1344 1.2777 1.4598 20775TIP3 H233225 4.030 7.579 13.501 0.6018 0.1113 0.1974 20776TIP3 OH233226 0.832 4.826 14.618 -0.4344 -0.1275 0.0012 20776TIP3 H133227 0.813 4.784 14.702 -0.5264 -0.9676 -0.4268 20776TIP3 H233228 0.756 4.883 14.603 -0.5433 -0.1720 0.3656 20777TIP3 OH233229 9.847 10.328 5.638 0.1725 0.5651 0.4308 20777TIP3 H133230 9.908 10.393 5.672 2.4954 -0.8851 -0.6902 20777TIP3 H233231 9.830 10.270 5.713 2.3384 -0.5104 0.1689 20778TIP3 OH233232 1.806 8.831 14.348 -0.2013 -0.0049 -0.5440 20778TIP3 H133233 1.795 8.798 14.259 0.3154 -1.4794 -0.0820 20778TIP3 H233234 1.785 8.925 14.341 2.2045 0.4967 -2.6979 20779TIP3 OH233235 8.074 2.475 15.140 0.6570 0.3104 0.0989 20779TIP3 H133236 8.051 2.543 15.203 -0.1416 0.6566 -0.5449 20779TIP3 H233237 8.073 2.520 15.055 1.7332 -0.1360 -0.1749 20780TIP3 OH233238 9.188 1.008 1.032 -0.4614 0.1262 -0.1625 20780TIP3 H133239 9.218 1.027 1.122 0.7838 0.1100 -0.5518 20780TIP3 H233240 9.100 1.044 1.028 -0.6401 -0.1110 1.1565 20781TIP3 OH233241 3.153 8.070 1.119 0.5795 0.5961 0.0108 20781TIP3 H133242 3.155 8.164 1.101 1.6933 0.2900 -1.7469 20781TIP3 H233243 3.192 8.030 1.041 1.5628 -1.2202 1.3440 20782TIP3 OH233244 4.541 0.995 9.910 0.6087 0.0725 -0.4008 20782TIP3 H133245 4.490 0.929 9.957 -0.5919 1.1736 -0.0973 20782TIP3 H233246 4.475 1.052 9.870 1.6169 0.4243 -1.6142 20783TIP3 OH233247 11.511 3.308 5.023 0.4911 0.1452 -0.2515 20783TIP3 H133248 11.540 3.382 4.969 0.7278 0.6052 0.4819 20783TIP3 H233249 11.429 3.279 4.983 -0.0431 1.3443 -0.0805 20784TIP3 OH233250 6.475 9.835 0.781 -0.1277 0.2011 -0.0016 20784TIP3 H133251 6.493 9.753 0.826 -0.3983 0.7934 1.2216 20784TIP3 H233252 6.390 9.820 0.738 1.0268 -1.0379 -2.0378 20785TIP3 OH233253 1.797 11.680 2.218 -0.1079 0.3695 0.3679 20785TIP3 H133254 1.867 11.743 2.205 2.9112 -2.3713 1.8478 20785TIP3 H233255 1.763 11.699 2.306 -0.0185 0.6737 0.3350 20786TIP3 OH233256 5.750 9.031 12.259 -0.6065 -0.0566 -0.5263 20786TIP3 H133257 5.718 9.066 12.343 0.4615 1.9999 -0.9250 20786TIP3 H233258 5.678 9.048 12.198 -0.8173 -0.2705 -0.3444 20787TIP3 OH233259 6.524 4.274 2.958 -0.3754 0.4040 0.0533 20787TIP3 H133260 6.615 4.301 2.964 -0.3089 1.7059 -4.2205 20787TIP3 H233261 6.526 4.191 2.910 -1.4726 0.0815 0.5134 20788TIP3 OH233262 4.842 8.102 1.148 0.0918 0.0285 0.6323 20788TIP3 H133263 4.877 8.101 1.237 0.5526 -2.1929 0.4798 20788TIP3 H233264 4.748 8.087 1.159 0.4539 -2.7511 0.7323 20789TIP3 OH233265 1.022 11.264 5.327 0.5755 -0.2015 -0.3295 20789TIP3 H133266 1.105 11.216 5.317 0.7702 0.1365 -0.3599 20789TIP3 H233267 1.047 11.356 5.320 0.5769 0.0634 2.2620 20790TIP3 OH233268 4.393 3.875 13.172 -0.2943 -0.2224 -0.6209 20790TIP3 H133269 4.350 3.789 13.176 -0.5200 -0.0975 -0.2754 20790TIP3 H233270 4.329 3.935 13.209 0.3160 -0.0843 0.2436 20791TIP3 OH233271 6.278 9.763 11.858 0.3639 -0.1793 -0.8632 20791TIP3 H133272 6.203 9.821 11.873 1.7463 1.7556 -1.0712 20791TIP3 H233273 6.271 9.738 11.766 1.3346 2.1654 -1.6610 20792TIP3 OH233274 11.659 5.549 1.323 0.0219 0.9666 0.3847 20792TIP3 H133275 11.721 5.572 1.392 0.6909 -0.8105 0.4186 20792TIP3 H233276 11.709 5.493 1.263 -1.8202 -1.6916 1.1334 20793TIP3 OH233277 1.997 7.621 5.869 -0.1593 -0.2730 -0.5020 20793TIP3 H133278 1.964 7.691 5.812 -1.0068 -0.0695 0.2280 20793TIP3 H233279 2.042 7.667 5.940 0.6780 -0.5205 -0.8637 20794TIP3 OH233280 0.188 0.618 2.244 -0.0347 -0.0083 -0.3680 20794TIP3 H133281 0.161 0.710 2.239 1.6542 0.4863 -0.9336 20794TIP3 H233282 0.280 0.621 2.268 0.1189 -1.5548 -0.6690 20795TIP3 OH233283 11.970 9.482 14.192 0.1504 0.5675 0.3209 20795TIP3 H133284 11.967 9.421 14.119 1.8689 0.1948 0.5081 20795TIP3 H233285 12.061 9.478 14.223 -0.3215 1.3280 1.9487 20796TIP3 OH233286 11.725 1.390 3.027 0.6622 -0.4407 -0.0349 20796TIP3 H133287 11.743 1.418 3.117 1.1786 1.4852 -0.6793 20796TIP3 H233288 11.766 1.458 2.973 -1.6871 -0.2349 -1.6822 20797TIP3 OH233289 9.197 8.494 14.937 0.0635 0.1482 -0.3466 20797TIP3 H133290 9.126 8.551 14.967 0.3556 0.6207 -0.5331 20797TIP3 H233291 9.166 8.406 14.954 -0.7831 0.3268 -0.8906 20798TIP3 OH233292 10.196 5.520 13.504 0.1838 -1.0298 0.5377 20798TIP3 H133293 10.104 5.494 13.504 -0.0507 -0.2261 1.0365 20798TIP3 H233294 10.226 5.501 13.415 -0.0263 -2.7567 0.7958 20799TIP3 OH233295 11.267 8.673 4.117 0.2095 -0.2111 -0.2167 20799TIP3 H133296 11.323 8.690 4.041 -0.4881 0.7051 -0.5452 20799TIP3 H233297 11.187 8.636 4.080 0.7824 -2.0307 0.2968 20800TIP3 OH233298 5.853 9.339 11.294 -0.0461 0.0271 0.4006 20800TIP3 H133299 5.763 9.308 11.279 -0.9418 1.4464 2.3921 20800TIP3 H233300 5.906 9.291 11.230 -1.8900 -2.4791 0.6096 20801TIP3 OH233301 10.797 12.063 3.874 0.5703 -0.1375 -0.6481 20801TIP3 H133302 10.718 12.037 3.921 0.1461 2.8048 0.5265 20801TIP3 H233303 10.855 12.098 3.943 1.5063 0.8102 -1.8657 20802TIP3 OH233304 0.756 0.338 14.705 0.5079 -0.0395 0.6996 20802TIP3 H133305 0.684 0.307 14.759 0.8599 0.5480 1.5394 20802TIP3 H233306 0.720 0.345 14.617 0.1701 -1.8815 0.6616 20803TIP3 OH233307 1.426 6.163 2.182 -0.2712 0.2882 -0.3145 20803TIP3 H133308 1.414 6.211 2.100 1.7030 0.1407 -0.7295 20803TIP3 H233309 1.458 6.077 2.156 0.8381 0.3930 0.5965 20804TIP3 OH233310 3.870 0.090 3.188 -0.0469 -0.1269 -0.1783 20804TIP3 H133311 3.937 0.128 3.245 1.4429 -3.8030 0.8174 20804TIP3 H233312 3.794 0.079 3.246 -1.0382 2.4310 -0.8577 20805TIP3 OH233313 10.753 8.445 13.661 0.3400 -0.0531 -0.0659 20805TIP3 H133314 10.825 8.451 13.599 -0.0235 -0.0407 -0.4930 20805TIP3 H233315 10.717 8.534 13.666 -0.7487 -0.4080 -1.2009 20806TIP3 OH233316 8.663 10.654 13.695 -0.4706 0.4647 0.1195 20806TIP3 H133317 8.715 10.663 13.616 -2.4314 0.2253 -1.2900 20806TIP3 H233318 8.649 10.743 13.725 0.1613 0.5669 0.1226 20807TIP3 OH233319 2.064 5.011 12.000 0.5869 0.5766 -0.1930 20807TIP3 H133320 2.150 4.970 11.986 0.5445 0.3330 0.2637 20807TIP3 H233321 2.029 4.967 12.077 1.2314 2.5716 1.3066 20808TIP3 OH233322 11.475 6.797 10.269 0.9009 -0.4279 0.0697 20808TIP3 H133323 11.565 6.766 10.279 2.3782 1.2719 -4.8868 20808TIP3 H233324 11.484 6.892 10.257 -1.6619 -0.0993 0.1201 20809TIP3 OH233325 7.830 11.393 12.546 0.1801 0.2042 0.4235 20809TIP3 H133326 7.757 11.395 12.609 -0.0734 -1.2142 0.1952 20809TIP3 H233327 7.905 11.424 12.596 -0.1259 -0.4122 1.2993 20810TIP3 OH233328 4.313 9.643 2.560 0.2207 0.1303 -0.3566 20810TIP3 H133329 4.397 9.600 2.572 -0.3531 -0.9675 -0.1311 20810TIP3 H233330 4.330 9.713 2.497 1.1635 -0.4591 -0.7740 20811TIP3 OH233331 11.478 10.568 10.964 -0.0168 0.3808 -0.4900 20811TIP3 H133332 11.421 10.513 10.910 3.0784 -3.9220 0.1026 20811TIP3 H233333 11.438 10.566 11.051 -0.1389 -0.7356 -0.5603 20812TIP3 OH233334 8.275 6.622 14.115 -0.5154 0.2028 0.2170 20812TIP3 H133335 8.223 6.653 14.041 -0.4514 2.7702 1.1577 20812TIP3 H233336 8.266 6.690 14.182 2.0766 -0.4232 1.3546 20813TIP3 OH233337 10.171 2.088 10.472 -0.2284 -0.1628 0.1061 20813TIP3 H133338 10.126 2.169 10.496 -0.5129 -0.5853 1.0625 20813TIP3 H233339 10.102 2.031 10.438 -0.1228 -0.2101 -0.0309 20814TIP3 OH233340 11.521 11.171 15.242 0.2240 -0.2948 -0.3133 20814TIP3 H133341 11.477 11.254 15.262 -0.6897 0.9008 -5.6005 20814TIP3 H233342 11.614 11.194 15.239 -0.0276 0.7660 -1.8920 20815TIP3 OH233343 11.600 8.265 14.027 0.0832 0.4466 0.6105 20815TIP3 H133344 11.509 8.282 14.003 0.5596 1.9243 -0.3338 20815TIP3 H233345 11.650 8.326 13.973 1.6997 -0.8891 0.5233 20816TIP3 OH233346 4.500 8.311 12.425 0.7452 -0.0478 0.1205 20816TIP3 H133347 4.406 8.328 12.429 0.3393 -1.9030 -0.4441 20816TIP3 H233348 4.523 8.280 12.512 1.1348 1.6375 0.6480 20817TIP3 OH233349 9.130 2.671 2.108 -0.2540 -1.0888 -0.4776 20817TIP3 H133350 9.134 2.766 2.110 0.2068 -1.1202 1.3944 20817TIP3 H233351 9.038 2.650 2.125 0.1114 -0.9861 1.8429 20818TIP3 OH233352 4.133 11.195 10.924 -0.3792 -0.1806 0.7253 20818TIP3 H133353 4.197 11.203 10.994 -0.7157 -1.0754 1.1500 20818TIP3 H233354 4.050 11.224 10.963 -0.3244 0.5686 0.3035 20819TIP3 OH233355 5.341 6.209 1.604 0.3304 0.8312 0.1720 20819TIP3 H133356 5.427 6.202 1.563 0.8329 1.8074 1.0291 20819TIP3 H233357 5.340 6.295 1.644 -0.0184 -0.1889 2.4913 20820TIP3 OH233358 10.572 0.161 4.176 0.6767 0.1533 -0.3471 20820TIP3 H133359 10.606 0.218 4.107 1.3575 0.6232 0.3673 20820TIP3 H233360 10.635 0.089 4.181 0.8618 0.3377 0.0621 20821TIP3 OH233361 4.169 9.056 10.440 0.3326 0.4748 0.1624 20821TIP3 H133362 4.260 9.038 10.416 -0.2081 0.3546 -1.9842 20821TIP3 H233363 4.154 9.002 10.517 1.9163 0.0581 0.2146 20822TIP3 OH233364 4.350 10.370 2.481 -0.0191 0.1625 0.3106 20822TIP3 H133365 4.425 10.311 2.482 -1.7958 -2.2809 1.6649 20822TIP3 H233366 4.350 10.410 2.568 -0.2714 0.1906 0.2972 20823TIP3 OH233367 3.357 3.155 3.659 -0.2340 0.1084 -0.4465 20823TIP3 H133368 3.384 3.221 3.723 -1.3215 0.3537 -0.2215 20823TIP3 H233369 3.408 3.077 3.680 -1.8374 -0.4037 1.9043 20824TIP3 OH233370 2.610 4.402 11.233 -0.4598 -0.0379 -0.1662 20824TIP3 H133371 2.608 4.382 11.139 -0.1911 -0.5203 -0.0737 20824TIP3 H233372 2.690 4.453 11.245 -1.2402 1.2946 -0.4344 20825TIP3 OH233373 0.444 8.839 4.797 -1.4812 0.6502 -0.2016 20825TIP3 H133374 0.498 8.762 4.784 -3.1372 -0.8211 1.2194 20825TIP3 H233375 0.483 8.884 4.873 0.7235 2.4661 -2.2397 20826TIP3 OH233376 10.839 6.701 12.083 -0.5940 -0.4186 0.0744 20826TIP3 H133377 10.785 6.774 12.110 -0.1018 0.7703 -1.9154 20826TIP3 H233378 10.905 6.740 12.024 -1.7285 -2.6739 -2.9749 20827TIP3 OH233379 8.522 5.855 12.540 0.1375 0.0008 0.0831 20827TIP3 H133380 8.576 5.776 12.541 -0.4563 -0.4393 -1.2214 20827TIP3 H233381 8.542 5.898 12.624 1.8582 -0.5695 0.0106 20828TIP3 OH233382 10.920 7.093 4.778 0.1159 0.2618 0.3792 20828TIP3 H133383 11.010 7.067 4.760 1.0915 1.9458 2.3895 20828TIP3 H233384 10.914 7.182 4.744 -2.0560 -1.0137 -3.1675 20829TIP3 OH233385 5.768 9.593 0.327 -0.9442 -0.2475 0.6611 20829TIP3 H133386 5.692 9.544 0.297 -0.1453 -1.7425 0.9370 20829TIP3 H233387 5.779 9.566 0.419 0.1095 -0.3505 0.5195 20830TIP3 OH233388 10.176 5.970 2.374 -0.1514 0.3684 -0.5727 20830TIP3 H133389 10.173 5.879 2.402 1.9145 0.4413 0.0304 20830TIP3 H233390 10.085 6.001 2.382 -0.4452 -0.8982 1.6513 20831TIP3 OH233391 1.182 5.072 13.455 0.4011 -0.1098 0.3667 20831TIP3 H133392 1.230 5.039 13.532 -0.4650 -1.0508 0.5280 20831TIP3 H233393 1.099 5.104 13.491 0.8769 1.5209 0.0946 20832TIP3 OH233394 7.791 7.539 14.346 -0.1565 -0.0396 -0.6598 20832TIP3 H133395 7.836 7.557 14.428 1.0046 0.7289 -1.4426 20832TIP3 H233396 7.763 7.625 14.315 0.3284 -0.1972 -1.5696 20833TIP3 OH233397 6.710 8.785 9.435 -0.1541 -0.2955 0.6137 20833TIP3 H133398 6.755 8.867 9.417 -2.1571 0.9347 0.8845 20833TIP3 H233399 6.745 8.724 9.370 -0.4284 1.4773 -1.3031 20834TIP3 OH233400 6.365 4.667 4.679 0.2187 0.2072 0.6238 20834TIP3 H133401 6.296 4.697 4.621 -0.4904 0.7778 1.7358 20834TIP3 H233402 6.446 4.678 4.628 -0.3892 0.6588 -0.2584 20835TIP3 OH233403 8.222 6.791 12.538 0.2019 0.1050 -0.0969 20835TIP3 H133404 8.135 6.823 12.562 0.3128 -1.4350 2.7333 20835TIP3 H233405 8.277 6.869 12.540 -0.7491 0.7953 -0.0296 20836TIP3 OH233406 9.928 0.424 5.534 0.5032 -0.4862 -0.3684 20836TIP3 H133407 9.868 0.369 5.484 -1.2029 0.5846 0.4059 20836TIP3 H233408 9.938 0.378 5.618 0.6139 -0.5491 -0.4146 20837TIP3 OH233409 5.916 5.518 12.242 -0.4528 0.3315 -0.6770 20837TIP3 H133410 5.997 5.544 12.286 -0.0292 0.3536 -1.4377 20837TIP3 H233411 5.944 5.497 12.152 -1.0808 -0.8865 -0.6184 20838TIP3 OH233412 6.960 8.775 0.100 0.0448 0.4360 -0.7225 20838TIP3 H133413 7.031 8.735 0.049 1.4768 -0.3419 1.7054 20838TIP3 H233414 6.905 8.702 0.126 -0.6079 0.8106 -1.0264 20839TIP3 OH233415 5.825 3.920 10.852 0.4823 0.2701 0.5511 20839TIP3 H133416 5.833 3.921 10.947 2.8369 -3.8306 0.6330 20839TIP3 H233417 5.909 3.951 10.819 -0.6401 2.6149 -0.3595 20840TIP3 OH233418 10.074 7.170 13.758 -0.1039 -0.4889 -0.0503 20840TIP3 H133419 10.099 7.136 13.673 -1.2090 -1.7472 0.0966 20840TIP3 H233420 9.979 7.185 13.751 -0.3134 -1.1462 1.1181 20841TIP3 OH233421 3.556 11.209 14.679 -0.1698 0.1482 -0.4204 20841TIP3 H133422 3.581 11.125 14.718 -0.1505 0.6307 0.6324 20841TIP3 H233423 3.460 11.210 14.683 -0.1375 0.5121 0.2923 20842TIP3 OH233424 6.180 3.939 2.429 0.4612 0.0715 -0.0018 20842TIP3 H133425 6.111 3.896 2.379 1.0744 -0.5867 -0.3135 20842TIP3 H233426 6.236 3.980 2.363 1.5445 -1.2059 0.0551 20843TIP3 OH233427 0.491 3.501 12.222 0.4180 0.2217 -0.3051 20843TIP3 H133428 0.397 3.499 12.202 0.5945 -1.4867 -1.1765 20843TIP3 H233429 0.533 3.478 12.139 1.4677 -1.4131 0.6342 20844TIP3 OH233430 7.488 4.622 14.520 0.5676 0.6028 -0.1754 20844TIP3 H133431 7.400 4.614 14.557 0.0461 -1.4688 -1.7056 20844TIP3 H233432 7.477 4.677 14.443 -0.4051 -3.1401 -2.9715 20845TIP3 OH233433 12.096 7.714 3.013 -0.1887 0.3534 0.1375 20845TIP3 H133434 0.033 7.786 2.997 -2.2389 1.9089 -1.1381 20845TIP3 H233435 12.021 7.755 3.057 -2.0123 -0.6630 -1.8205 20846TIP3 OH233436 4.421 11.442 12.334 -0.7278 0.0895 -0.1019 20846TIP3 H133437 4.490 11.386 12.298 -1.0887 -0.8845 0.6394 20846TIP3 H233438 4.420 11.519 12.279 0.0168 -0.5043 -0.9718 20847TIP3 OH233439 7.632 8.425 14.073 -0.6740 -0.2753 0.1243 20847TIP3 H133440 7.596 8.468 13.995 -3.8895 -0.2377 1.4829 20847TIP3 H233441 7.700 8.484 14.104 -0.4037 0.4704 -1.7286 20848TIP3 OH233442 11.533 11.703 5.842 -0.0615 -0.1081 0.6964 20848TIP3 H133443 11.534 11.729 5.750 0.1622 -1.2144 0.3638 20848TIP3 H233444 11.553 11.609 5.840 -0.7684 -0.2991 1.8227 20849TIP3 OH233445 1.805 6.173 5.499 -0.3337 -0.0843 -0.0327 20849TIP3 H133446 1.725 6.163 5.447 0.0483 -0.3760 -0.5821 20849TIP3 H233447 1.774 6.187 5.588 -1.0246 1.2104 -0.4444 20850TIP3 OH233448 3.123 11.122 0.207 0.6141 0.2522 0.3967 20850TIP3 H133449 3.096 11.173 0.284 0.2430 -0.5434 0.8104 20850TIP3 H233450 3.210 11.088 0.229 1.0627 1.0750 -0.0690 20851TIP3 OH233451 0.731 6.632 5.962 0.1075 0.0747 -0.2952 20851TIP3 H133452 0.673 6.709 5.964 -0.8930 -0.6810 0.5673 20851TIP3 H233453 0.782 6.639 6.042 -0.0707 -0.2137 -0.1540 20852TIP3 OH233454 5.250 12.040 2.290 -0.0667 -0.3773 -0.0297 20852TIP3 H133455 5.193 12.019 2.216 -2.4336 0.1752 1.5280 20852TIP3 H233456 5.214 12.121 2.326 2.3100 0.5159 0.5244 20853TIP3 OH233457 8.637 9.068 15.322 0.2196 0.4870 -0.2821 20853TIP3 H133458 8.720 9.114 15.311 0.4792 0.0878 -0.0106 20853TIP3 H233459 8.572 9.126 15.282 0.8493 0.0233 -2.0965 20854TIP3 OH233460 4.561 0.953 0.370 -0.4780 -0.1384 -0.6702 20854TIP3 H133461 4.487 0.940 0.311 -3.1579 -1.7962 2.7219 20854TIP3 H233462 4.550 1.041 0.405 -0.7750 -0.3451 -0.2450 20855TIP3 OH233463 11.157 6.688 15.300 -0.0576 0.0503 -0.2119 20855TIP3 H133464 11.130 6.680 15.391 1.8135 0.0559 0.3793 20855TIP3 H233465 11.082 6.655 15.250 -0.7616 -0.8421 1.3501 20856TIP3 OH233466 7.143 8.641 15.333 0.1155 0.2273 0.1169 20856TIP3 H133467 7.064 8.615 15.285 -0.6896 1.1433 0.9116 20856TIP3 H233468 7.153 8.573 15.400 -0.9056 0.9101 0.9925 20857TIP3 OH233469 2.498 11.627 3.768 -0.0561 0.6111 0.4567 20857TIP3 H133470 2.573 11.659 3.718 0.7176 -0.7144 0.7100 20857TIP3 H233471 2.466 11.704 3.816 1.0653 1.2304 0.2405 20858TIP3 OH233472 7.522 1.066 1.104 0.4766 0.0656 -0.0295 20858TIP3 H133473 7.618 1.064 1.112 0.5252 1.4439 -0.0726 20858TIP3 H233474 7.505 1.032 1.016 0.8580 -0.9848 0.2840 20859TIP3 OH233475 0.750 8.537 2.663 0.2599 -0.4841 0.6237 20859TIP3 H133476 0.671 8.535 2.716 0.2565 -0.7376 0.6089 20859TIP3 H233477 0.730 8.599 2.592 0.0362 -0.6354 0.5554 20860TIP3 OH233478 12.084 5.828 12.572 0.2014 0.7061 -0.3403 20860TIP3 H133479 12.096 5.734 12.582 -0.2700 0.7436 0.6410 20860TIP3 H233480 0.025 5.867 12.630 0.9491 1.0127 -1.3530 20861TIP3 OH233481 6.989 0.947 0.410 0.5045 0.0989 0.0401 20861TIP3 H133482 6.901 0.934 0.444 0.0042 0.2006 -1.1557 20861TIP3 H233483 7.028 0.860 0.409 0.5033 0.0828 0.7651 20862TIP3 OH233484 2.950 2.980 12.487 0.1777 0.1172 -0.2020 20862TIP3 H133485 3.008 3.041 12.443 -0.1763 1.1574 0.7259 20862TIP3 H233486 3.009 2.920 12.534 0.5192 0.2314 -0.4853 20863TIP3 OH233487 3.518 8.033 1.516 0.2583 0.5562 0.0931 20863TIP3 H133488 3.463 7.998 1.586 0.4451 -0.1410 -0.0985 20863TIP3 H233489 3.492 7.982 1.438 -0.0321 1.3999 -0.3745 20864TIP3 OH233490 0.124 11.356 14.323 -0.3398 -0.2044 -0.5182 20864TIP3 H133491 0.057 11.327 14.384 -2.9239 1.0494 -2.5251 20864TIP3 H233492 0.196 11.294 14.334 -1.7760 -1.5884 1.8349 20865TIP3 OH233493 0.160 3.884 10.798 0.3065 -0.1305 0.4402 20865TIP3 H133494 0.105 3.955 10.830 1.0940 1.7827 -2.1982 20865TIP3 H233495 0.249 3.909 10.822 0.4489 -1.3462 1.3372 20866TIP3 OH233496 2.815 10.366 3.776 0.1865 0.0639 0.1799 20866TIP3 H133497 2.874 10.430 3.815 0.6478 -0.0015 -0.3947 20866TIP3 H233498 2.818 10.383 3.682 -0.5046 -0.1173 0.1151 20867TIP3 OH233499 1.539 4.471 14.001 0.6381 1.0804 -0.1965 20867TIP3 H133500 1.600 4.400 13.981 -0.3374 0.4264 -0.9477 20867TIP3 H233501 1.593 4.539 14.041 1.5467 -0.2285 0.9033 20868TIP3 OH233502 9.717 5.699 4.618 0.1457 -0.0193 0.0947 20868TIP3 H133503 9.663 5.746 4.681 1.3793 -0.0418 1.2230 20868TIP3 H233504 9.687 5.730 4.533 -2.4978 -0.9904 0.5754 20869TIP3 OH233505 10.295 5.162 2.593 0.0947 -0.2334 0.2655 20869TIP3 H133506 10.202 5.180 2.587 -0.0765 -0.2191 2.2674 20869TIP3 H233507 10.302 5.093 2.659 1.3717 -1.7416 -1.3329 20870TIP3 OH233508 7.984 11.869 15.283 0.1664 -0.4777 -0.0205 20870TIP3 H133509 8.070 11.908 15.269 -1.1187 2.1765 -1.3537 20870TIP3 H233510 7.952 11.847 15.195 -1.2276 0.3666 0.2344 20871TIP3 OH233511 5.523 10.729 2.683 0.1997 0.4476 0.4072 20871TIP3 H133512 5.488 10.780 2.610 0.6193 -0.6274 -0.5858 20871TIP3 H233513 5.514 10.786 2.759 -0.0689 1.6846 -0.5185 20872TIP3 OH233514 4.810 0.667 10.381 0.1245 -0.1740 0.0816 20872TIP3 H133515 4.831 0.657 10.474 -0.6393 -0.1269 0.2628 20872TIP3 H233516 4.894 0.688 10.340 0.2214 1.3682 0.9919 20873TIP3 OH233517 10.340 11.572 14.445 0.6921 -0.5328 -0.3057 20873TIP3 H133518 10.299 11.534 14.522 1.0988 1.7503 1.1058 20873TIP3 H233519 10.434 11.555 14.457 0.9384 1.3125 0.6225 20874TIP3 OH233520 8.400 8.856 4.371 -0.2863 -0.1012 0.1243 20874TIP3 H133521 8.414 8.945 4.402 1.4499 0.3866 -1.8555 20874TIP3 H233522 8.307 8.840 4.386 -0.4306 1.6775 1.4041 20875TIP3 OH233523 10.810 3.961 1.233 -0.3007 -0.4120 -0.4438 20875TIP3 H133524 10.734 3.998 1.187 -1.1523 -0.6921 0.6848 20875TIP3 H233525 10.774 3.887 1.282 0.4724 0.1345 1.0039 20876TIP3 OH233526 2.950 11.795 9.838 -0.1824 0.4399 -0.3920 20876TIP3 H133527 3.032 11.762 9.800 -0.3910 0.3877 -0.8031 20876TIP3 H233528 2.883 11.733 9.807 -0.2533 -0.0262 0.6603 20877TIP3 OH233529 7.572 5.061 0.094 0.1917 0.5734 -0.2828 20877TIP3 H133530 7.648 5.119 0.100 0.2417 0.7173 -2.0160 20877TIP3 H233531 7.563 5.042 0.001 -0.8210 -0.8930 0.0780 20878TIP3 OH233532 2.377 4.945 0.078 0.1215 -0.1475 0.0148 20878TIP3 H133533 2.398 5.001 0.153 -2.0478 2.1548 -0.9575 20878TIP3 H233534 2.438 4.871 0.086 0.4559 0.3185 3.6122 20879TIP3 OH233535 5.094 3.150 12.245 0.0010 -0.4005 -0.5025 20879TIP3 H133536 5.092 3.166 12.151 1.1096 -0.8324 -0.6054 20879TIP3 H233537 5.048 3.226 12.283 -1.0778 -0.5771 -1.4172 20880TIP3 OH233538 3.113 6.710 0.667 -0.0202 0.1069 -0.8830 20880TIP3 H133539 3.159 6.768 0.605 -0.9630 -0.2231 -1.9326 20880TIP3 H233540 3.031 6.755 0.685 0.4024 0.3694 0.4439 20881TIP3 OH233541 3.884 3.449 12.863 0.2777 0.0414 0.2887 20881TIP3 H133542 3.846 3.531 12.896 0.0133 -0.4233 1.1862 20881TIP3 H233543 3.821 3.417 12.800 -0.2017 -0.0705 0.8197 20882TIP3 OH233544 6.418 2.641 9.116 -0.0688 -0.0708 -0.5469 20882TIP3 H133545 6.414 2.633 9.020 -0.9169 -1.0250 -0.4559 20882TIP3 H233546 6.350 2.581 9.147 -0.8496 1.3569 0.6103 20883TIP3 OH233547 11.357 4.587 14.993 -0.1524 0.0472 -0.4116 20883TIP3 H133548 11.332 4.572 14.902 -1.2680 -0.3106 -0.0547 20883TIP3 H233549 11.395 4.675 14.992 1.3924 -0.5808 -1.5027 20884TIP3 OH233550 2.403 8.297 14.528 -0.0056 0.0203 0.3931 20884TIP3 H133551 2.377 8.388 14.541 -0.8319 0.1405 -1.6547 20884TIP3 H233552 2.490 8.292 14.567 -0.1047 1.5698 0.9159 20885TIP3 OH233553 5.835 9.131 2.603 -0.1917 -0.1352 -0.2514 20885TIP3 H133554 5.792 9.211 2.574 0.7016 0.6102 0.4162 20885TIP3 H233555 5.902 9.114 2.536 0.6870 0.5961 0.4100 20886TIP3 OH233556 3.184 3.391 3.613 0.1275 -0.1821 0.0779 20886TIP3 H133557 3.198 3.303 3.649 0.2590 -0.0825 0.2767 20886TIP3 H233558 3.097 3.388 3.573 0.8299 -0.9139 -1.4687 20887TIP3 OH233559 8.721 11.653 0.064 0.1599 0.1758 0.2291 20887TIP3 H133560 8.659 11.726 0.062 -1.4540 -1.1127 0.3613 20887TIP3 H233561 8.791 11.682 0.121 -0.8958 1.2990 1.0020 20888TIP3 OH233562 11.792 0.719 13.385 -0.0283 0.0856 0.1449 20888TIP3 H133563 11.798 0.663 13.462 -1.0391 -1.2307 -0.6942 20888TIP3 H233564 11.700 0.746 13.381 0.0689 0.3534 -0.4611 20889TIP3 OH233565 1.635 0.659 14.877 0.4170 0.3725 -0.0638 20889TIP3 H133566 1.720 0.616 14.865 0.2958 0.1096 -0.0005 20889TIP3 H233567 1.575 0.609 14.821 0.2684 0.4450 0.0292 20890TIP3 OH233568 11.644 4.694 9.845 -0.3375 0.1746 0.2330 20890TIP3 H133569 11.696 4.680 9.765 -2.5817 -0.0337 -1.2778 20890TIP3 H233570 11.665 4.784 9.871 0.9508 0.0173 -0.1739 20891TIP3 OH233571 8.508 3.527 11.147 -0.2338 0.6282 0.2499 20891TIP3 H133572 8.453 3.458 11.186 0.2506 -0.5441 -1.0618 20891TIP3 H233573 8.598 3.500 11.169 0.0653 -0.2090 -1.8336 20892TIP3 OH233574 10.149 4.885 13.719 -0.4295 0.7779 -0.1935 20892TIP3 H133575 10.195 4.854 13.641 -1.1184 0.5067 -0.5021 20892TIP3 H233576 10.066 4.919 13.686 -1.9817 -1.8949 0.6718 20893TIP3 OH233577 7.055 3.840 5.093 0.2448 0.1279 -0.2043 20893TIP3 H133578 7.094 3.795 5.168 -0.6826 0.0761 0.2643 20893TIP3 H233579 7.124 3.897 5.060 0.7004 0.0633 0.6212 20894TIP3 OH233580 8.592 8.177 10.793 0.1030 0.2308 -0.5955 20894TIP3 H133581 8.509 8.223 10.788 0.0813 0.7584 2.5072 20894TIP3 H233582 8.642 8.224 10.860 1.4645 -2.1929 0.2247 20895TIP3 OH233583 0.147 1.037 14.847 0.7526 0.1793 0.0070 20895TIP3 H133584 0.191 1.021 14.930 0.4441 -0.1165 0.1177 20895TIP3 H233585 0.113 1.126 14.854 -1.0045 -0.5095 1.0189 20896TIP3 OH233586 10.890 1.161 12.596 -0.1001 -0.8052 -0.1216 20896TIP3 H133587 10.941 1.157 12.515 -0.9409 1.3222 -0.8332 20896TIP3 H233588 10.799 1.172 12.567 -0.4747 -0.4988 1.1153 20897TIP3 OH233589 9.821 8.521 13.061 0.8150 0.3469 0.3437 20897TIP3 H133590 9.886 8.589 13.046 0.7171 0.1495 -1.1070 20897TIP3 H233591 9.748 8.566 13.102 2.1556 0.4160 2.8623 20898TIP3 OH233592 11.348 8.304 12.332 0.4642 -0.2012 0.7706 20898TIP3 H133593 11.257 8.292 12.307 0.4932 1.3386 -0.2209 20898TIP3 H233594 11.349 8.293 12.427 -0.5116 -1.5049 0.6467 20899TIP3 OH233595 1.754 5.742 12.444 0.6525 -0.0924 0.2335 20899TIP3 H133596 1.744 5.814 12.505 1.3047 0.8025 -0.6840 20899TIP3 H233597 1.715 5.774 12.362 1.3288 -0.6068 -0.3041 20900TIP3 OH233598 10.713 7.743 11.350 -0.3576 -0.5670 -0.2840 20900TIP3 H133599 10.673 7.697 11.276 1.5639 0.0526 -1.8169 20900TIP3 H233600 10.737 7.828 11.314 -0.1615 0.0836 1.3311 20901TIP3 OH233601 7.095 11.319 12.536 0.1466 0.0142 0.3845 20901TIP3 H133602 7.015 11.346 12.492 0.6518 -0.9909 -1.2278 20901TIP3 H233603 7.088 11.357 12.624 -1.1201 1.6613 -0.3783 20902TIP3 OH233604 3.668 4.258 0.467 -0.0650 0.2649 -0.4119 20902TIP3 H133605 3.734 4.276 0.535 -1.0591 -1.6489 1.1510 20902TIP3 H233606 3.697 4.177 0.426 -1.7237 -0.9557 0.7302 20903TIP3 OH233607 4.084 2.338 12.689 0.3978 -0.1871 0.0314 20903TIP3 H133608 4.128 2.401 12.746 0.2931 -0.5536 0.5173 20903TIP3 H233609 4.145 2.326 12.616 -0.4461 2.0520 -1.1622 20904TIP3 OH233610 5.166 6.142 14.151 0.1012 0.4271 0.5207 20904TIP3 H133611 5.136 6.223 14.193 1.8003 0.8744 0.9425 20904TIP3 H233612 5.257 6.133 14.179 -0.1619 -1.8584 0.8030 20905TIP3 OH233613 3.208 3.356 4.672 0.3364 0.2025 -0.4919 20905TIP3 H133614 3.276 3.420 4.650 0.4197 1.7390 3.4988 20905TIP3 H233615 3.255 3.287 4.719 -0.5962 0.4008 0.7489 20906TIP3 OH233616 4.752 1.141 0.173 0.9552 0.1730 0.1554 20906TIP3 H133617 4.701 1.210 0.214 -0.0936 -0.2193 -0.4491 20906TIP3 H233618 4.821 1.187 0.125 0.9013 0.7369 0.6204 20907TIP3 OH233619 11.499 5.206 11.118 -0.2542 0.6678 0.3032 20907TIP3 H133620 11.487 5.279 11.179 2.1172 1.5126 -0.1133 20907TIP3 H233621 11.554 5.144 11.166 0.4983 0.7145 -0.4758 20908TIP3 OH233622 1.421 5.531 12.022 -0.2536 -0.7856 0.0403 20908TIP3 H133623 1.348 5.470 12.031 0.7857 -2.1504 -0.3493 20908TIP3 H233624 1.494 5.476 11.991 0.3880 0.8897 -1.6159 20909TIP3 OH233625 2.226 3.512 10.867 0.1254 0.2341 -0.3272 20909TIP3 H133626 2.145 3.554 10.894 0.2713 0.2459 0.0932 20909TIP3 H233627 2.215 3.420 10.894 0.2226 0.2201 -0.3366 20910TIP3 OH233628 3.890 8.487 5.268 0.0794 -0.5177 0.2421 20910TIP3 H133629 3.821 8.441 5.220 1.2177 -2.2260 0.1719 20910TIP3 H233630 3.855 8.497 5.357 -0.0199 -2.0098 0.3970 20911TIP3 OH233631 10.691 6.008 15.400 -0.0379 0.3762 0.5004 20911TIP3 H133632 10.702 6.012 15.305 1.2998 -0.3097 0.5938 20911TIP3 H233633 10.673 6.099 15.426 2.0446 1.0506 -0.1870 20912TIP3 OH233634 4.053 0.823 12.860 -0.3871 0.1811 -0.5642 20912TIP3 H133635 4.003 0.773 12.796 -1.1729 -1.5711 1.2967 20912TIP3 H233636 3.991 0.839 12.932 1.2444 -0.6572 1.1222 20913TIP3 OH233637 7.238 10.801 14.756 -0.2721 0.3345 -0.9117 20913TIP3 H133638 7.272 10.889 14.773 1.6180 -0.3236 -1.0763 20913TIP3 H233639 7.263 10.750 14.832 -2.9915 0.3064 0.0515 20914TIP3 OH233640 6.633 7.173 14.082 0.0518 0.2911 0.6550 20914TIP3 H133641 6.702 7.237 14.066 -0.6626 0.8062 -0.4666 20914TIP3 H233642 6.679 7.089 14.085 0.6789 0.5783 -0.5515 20915TIP3 OH233643 6.749 3.267 12.228 0.1301 -0.6310 0.2889 20915TIP3 H133644 6.780 3.357 12.227 -0.2449 -0.5090 -0.6996 20915TIP3 H233645 6.810 3.219 12.171 -1.1597 -0.4820 -1.2779 20916TIP3 OH233646 10.044 3.818 13.262 0.1631 -0.3219 -0.5647 20916TIP3 H133647 10.049 3.875 13.339 0.6519 0.6934 -1.3206 20916TIP3 H233648 10.063 3.731 13.296 -0.5479 -0.0350 0.6131 20917TIP3 OH233649 5.605 1.357 2.958 0.8772 0.2120 0.0393 20917TIP3 H133650 5.550 1.429 2.928 -0.2652 -0.8876 -0.6265 20917TIP3 H233651 5.543 1.292 2.992 1.9333 -0.0906 1.4709 20918TIP3 OH233652 7.620 3.692 15.258 0.0116 0.2291 0.4807 20918TIP3 H133653 7.711 3.715 15.241 0.0544 0.0417 0.4620 20918TIP3 H233654 7.578 3.776 15.278 0.6966 0.0730 2.8589 20919TIP3 OH233655 4.649 11.425 11.671 0.0749 0.1919 0.0167 20919TIP3 H133656 4.672 11.397 11.582 -0.8200 0.0285 -0.1812 20919TIP3 H233657 4.652 11.345 11.723 -1.4042 -0.1182 -0.3162 20920TIP3 OH233658 2.047 2.789 3.771 -0.6269 0.7392 -0.4412 20920TIP3 H133659 2.073 2.700 3.747 -1.8699 0.2908 -0.2030 20920TIP3 H233660 2.042 2.837 3.688 -0.1337 0.5360 -0.5877 20921TIP3 OH233661 10.869 10.643 0.033 -0.1548 -0.2387 -1.1513 20921TIP3 H133662 10.890 10.722 15.445 -1.8739 0.5969 -0.6356 20921TIP3 H233663 10.858 10.576 15.427 -0.6837 0.4550 -1.7793 20922TIP3 OH233664 9.946 5.289 14.515 0.3931 0.2279 -0.0538 20922TIP3 H133665 9.872 5.278 14.456 -1.0905 2.4049 1.2868 20922TIP3 H233666 9.921 5.240 14.594 1.1597 -0.4015 -0.1826 20923TIP3 OH233667 11.350 7.868 0.852 -0.4894 0.2883 0.5036 20923TIP3 H133668 11.309 7.834 0.931 -2.3480 -0.1475 -0.6003 20923TIP3 H233669 11.285 7.854 0.783 0.9234 1.0097 -1.0354 20924TIP3 OH233670 9.893 9.547 12.353 0.3363 -0.0684 -0.3681 20924TIP3 H133671 9.812 9.531 12.303 -0.4170 -0.1785 0.8373 20924TIP3 H233672 9.942 9.465 12.346 0.2123 -0.1041 -0.8663 20925TIP3 OH233673 7.691 8.334 11.510 -0.3524 -0.6308 0.7402 20925TIP3 H133674 7.675 8.309 11.601 0.2982 -2.7912 0.3121 20925TIP3 H233675 7.763 8.278 11.481 -2.6511 -2.4699 -2.0492 20926TIP3 OH233676 11.527 8.841 5.414 -0.2457 -0.1927 -0.2288 20926TIP3 H133677 11.467 8.794 5.356 -0.6614 -1.0664 0.8593 20926TIP3 H233678 11.611 8.839 5.369 -0.2797 -1.8948 -0.2899 20927TIP3 OH233679 1.570 1.472 4.239 0.0390 0.2749 0.0750 20927TIP3 H133680 1.491 1.418 4.234 -1.2524 2.1454 -1.3250 20927TIP3 H233681 1.633 1.428 4.182 0.1134 -1.3195 1.3181 20928TIP3 OH233682 1.886 3.082 2.060 0.2879 -0.4378 0.1338 20928TIP3 H133683 1.790 3.089 2.061 0.3825 1.5294 0.7400 20928TIP3 H233684 1.910 3.076 2.152 0.7734 -0.3854 0.0132 20929TIP3 OH233685 1.827 10.357 0.760 0.2673 -0.5598 -0.4511 20929TIP3 H133686 1.880 10.352 0.680 0.4741 -1.6496 -0.2673 20929TIP3 H233687 1.803 10.449 0.768 0.0526 -0.4751 -1.8910 20930TIP3 OH233688 6.963 0.816 2.129 -0.1634 -0.2222 -0.0411 20930TIP3 H133689 6.950 0.737 2.077 -1.7902 -0.8129 1.1896 20930TIP3 H233690 7.058 0.824 2.137 0.0342 -1.9636 -0.3070 20931TIP3 OH233691 10.328 5.933 2.162 -0.0651 0.3057 -0.0109 20931TIP3 H133692 10.304 5.935 2.255 0.2607 1.1110 0.0592 20931TIP3 H233693 10.413 5.977 2.158 -0.4935 1.0780 -0.8154 20932TIP3 OH233694 1.215 0.221 3.463 -0.0724 0.9628 -0.8180 20932TIP3 H133695 1.235 0.198 3.553 0.1977 1.1384 -0.8312 20932TIP3 H233696 1.292 0.193 3.413 -1.0189 -0.9434 -1.2872 20933TIP3 OH233697 11.393 0.907 11.766 -0.5595 0.7982 -0.4030 20933TIP3 H133698 11.437 0.925 11.683 0.0126 2.1742 0.1693 20933TIP3 H233699 11.363 0.816 11.758 -1.1283 1.1174 -2.3661 20934TIP3 OH233700 1.264 7.012 5.522 -0.3131 -0.2972 0.2205 20934TIP3 H133701 1.309 7.087 5.482 0.4553 -0.3288 0.9954 20934TIP3 H233702 1.288 7.017 5.615 -1.1582 -0.8643 0.4749 20935TIP3 OH233703 11.412 5.616 1.436 -0.4484 0.1186 -0.0097 20935TIP3 H133704 11.493 5.607 1.386 0.0098 -2.3835 1.0462 20935TIP3 H233705 11.358 5.542 1.409 -1.1959 0.1318 1.3490 20936TIP3 OH233706 8.828 10.876 14.046 0.1436 -0.1777 0.0683 20936TIP3 H133707 8.857 10.879 13.955 0.7567 -2.7597 0.1028 20936TIP3 H233708 8.736 10.852 14.041 -1.0075 3.5974 0.1074 20937TIP3 OH233709 5.541 4.101 1.168 0.1382 0.0790 0.0025 20937TIP3 H133710 5.466 4.140 1.212 1.1723 -0.0339 1.9830 20937TIP3 H233711 5.609 4.097 1.235 2.3555 1.3299 -2.0161 20938TIP3 OH233712 7.722 1.027 4.353 -0.4474 -0.3467 -0.3974 20938TIP3 H133713 7.668 1.000 4.279 -2.0792 0.1391 0.5795 20938TIP3 H233714 7.680 1.106 4.387 0.4924 -0.3265 0.7943 20939TIP3 OH233715 9.272 2.056 1.654 -0.0533 -0.0014 0.4653 20939TIP3 H133716 9.328 2.099 1.718 1.4234 0.5941 -1.1648 20939TIP3 H233717 9.298 2.093 1.570 -0.5533 -2.1864 -0.7217 20940TIP3 OH233718 10.606 9.033 3.748 -0.1440 -0.2013 0.3912 20940TIP3 H133719 10.687 8.998 3.784 -0.8247 0.0423 2.3233 20940TIP3 H233720 10.610 9.127 3.767 -0.4955 -0.0508 -0.2696 20941TIP3 OH233721 12.011 3.304 5.780 -0.2928 -0.0342 0.3898 20941TIP3 H133722 11.967 3.308 5.695 2.5821 -1.1582 -1.2952 20941TIP3 H233723 12.019 3.396 5.807 -2.8726 0.2402 0.4162 20942TIP3 OH233724 1.410 8.274 2.464 -0.1231 0.5385 1.0322 20942TIP3 H133725 1.385 8.292 2.555 0.5943 -0.9374 1.5508 20942TIP3 H233726 1.353 8.202 2.437 1.1332 -0.5183 1.0797 20943TIP3 OH233727 0.549 10.238 4.050 0.9509 0.1665 0.0224 20943TIP3 H133728 0.531 10.175 3.980 0.1107 -0.2095 0.5595 20943TIP3 H233729 0.477 10.226 4.112 0.6255 1.8690 -0.0041 20944TIP3 OH233730 8.283 1.982 10.136 0.0548 0.3165 -0.0590 20944TIP3 H133731 8.311 1.891 10.144 1.0914 0.5483 -0.8093 20944TIP3 H233732 8.350 2.032 10.182 0.6257 0.8480 -1.4252 20945TIP3 OH233733 2.592 10.271 0.437 -0.1503 -0.2044 -0.0245 20945TIP3 H133734 2.654 10.327 0.482 -0.1885 0.2765 -0.5658 20945TIP3 H233735 2.519 10.261 0.498 0.1275 -0.1637 0.3109 20946TIP3 OH233736 5.504 3.374 10.939 0.0753 0.3258 0.2841 20946TIP3 H133737 5.584 3.365 10.888 1.1785 2.6979 1.4210 20946TIP3 H233738 5.529 3.350 11.028 -1.2526 -1.5975 0.2101 20947TIP3 OH233739 3.317 2.015 0.361 0.4629 0.1052 -0.3881 20947TIP3 H133740 3.274 1.946 0.412 2.5203 -0.6265 0.4570 20947TIP3 H233741 3.304 2.094 0.413 -0.8390 0.1450 -0.7415 20948TIP3 OH233742 9.130 0.642 0.219 -0.3863 0.5757 0.0454 20948TIP3 H133743 9.091 0.728 0.210 -2.1816 -0.2387 -0.4399 20948TIP3 H233744 9.157 0.617 0.131 2.7381 1.7089 0.5466 20949TIP3 OH233745 10.123 4.685 9.614 -0.1694 -0.7981 0.2704 20949TIP3 H133746 10.103 4.772 9.647 1.3434 -0.3186 0.0260 20949TIP3 H233747 10.102 4.689 9.521 3.3215 0.5754 -0.6019 20950TIP3 OH233748 6.561 10.216 2.541 0.1755 0.0711 0.1240 20950TIP3 H133749 6.506 10.290 2.567 -1.2022 -1.4760 1.8749 20950TIP3 H233750 6.650 10.250 2.544 -0.0626 0.7988 4.5283 20951TIP3 OH233751 0.109 9.998 14.287 -0.2735 0.4552 0.2536 20951TIP3 H133752 0.195 9.987 14.328 -0.1342 0.5111 -0.0230 20951TIP3 H233753 0.109 10.088 14.255 -0.3922 0.4221 0.1566 20952TIP3 OH233754 4.047 2.529 3.536 0.1799 0.2278 -0.2928 20952TIP3 H133755 4.024 2.504 3.625 -2.0412 -0.5952 -1.0166 20952TIP3 H233756 3.972 2.580 3.506 0.4640 -0.2780 -1.9713 20953TIP3 OH233757 8.636 11.616 4.540 0.8247 0.3993 -0.0287 20953TIP3 H133758 8.719 11.656 4.512 -0.3931 1.5538 -2.2041 20953TIP3 H233759 8.572 11.686 4.533 -0.8195 -1.1342 -0.9556 20954TIP3 OH233760 3.677 0.858 1.323 -0.1919 0.7190 0.2998 20954TIP3 H133761 3.668 0.767 1.293 0.3956 0.8659 -0.3682 20954TIP3 H233762 3.600 0.873 1.378 0.5538 -0.7197 1.8271 20955TIP3 OH233763 4.502 1.679 0.931 -0.2344 -0.5055 0.0838 20955TIP3 H133764 4.592 1.690 0.961 -0.5296 1.0929 0.4885 20955TIP3 H233765 4.483 1.759 0.882 -1.4212 -0.8275 -0.0137 20956TIP3 OH233766 10.209 6.276 9.632 0.0838 -0.1997 0.1781 20956TIP3 H133767 10.209 6.243 9.722 -0.5335 0.9702 0.6201 20956TIP3 H233768 10.241 6.365 9.638 -0.8142 0.2027 -0.6358 20957TIP3 OH233769 7.914 8.679 4.593 0.6753 0.0628 -0.1929 20957TIP3 H133770 7.922 8.648 4.683 -1.7793 0.1277 0.1410 20957TIP3 H233771 7.865 8.762 4.601 2.2655 1.1887 -1.4563 20958TIP3 OH233772 0.046 2.382 12.687 -0.0649 -0.5372 -0.2832 20958TIP3 H133773 12.121 2.313 12.642 1.0887 -1.7461 0.2677 20958TIP3 H233774 0.088 2.338 12.760 0.0727 0.9208 0.5579 20959TIP3 OH233775 11.593 6.442 11.757 -0.0891 0.0282 -0.0701 20959TIP3 H133776 11.532 6.490 11.702 0.6998 0.7718 -0.3332 20959TIP3 H233777 11.548 6.433 11.841 0.7720 3.9589 1.0451 20960TIP3 OH233778 11.243 7.796 12.615 0.3713 0.5664 -0.0375 20960TIP3 H133779 11.315 7.788 12.678 0.0528 0.7654 0.3559 20960TIP3 H233780 11.245 7.887 12.588 0.3265 0.5504 -0.0957 20961TIP3 OH233781 9.181 3.477 4.169 0.1232 -0.6097 1.4166 20961TIP3 H133782 9.169 3.557 4.219 1.6399 1.0666 -0.7438 20961TIP3 H233783 9.266 3.443 4.196 1.2397 0.6423 -0.3484 20962TIP3 OH233784 2.224 3.306 15.407 -0.1974 -0.2491 -0.5370 20962TIP3 H133785 2.306 3.282 15.450 0.2087 -0.9781 -1.6793 20962TIP3 H233786 2.169 3.229 15.414 -0.2548 -0.2550 -1.0064 20963TIP3 OH233787 0.323 8.192 6.566 -0.3561 -1.0047 -0.3662 20963TIP3 H133788 0.400 8.186 6.622 -0.1110 2.6055 -0.0853 20963TIP3 H233789 0.252 8.157 6.620 0.5118 -1.2142 0.6914 20964TIP3 OH233790 8.550 9.307 13.221 -0.6296 -0.3242 0.7673 20964TIP3 H133791 8.517 9.238 13.163 -1.1821 1.4975 -1.1951 20964TIP3 H233792 8.537 9.388 13.172 -0.2212 1.2365 3.0884 20965TIP3 OH233793 3.015 2.754 0.673 -0.3431 0.1385 0.1256 20965TIP3 H133794 3.101 2.719 0.695 -0.3886 -0.5878 -0.7471 20965TIP3 H233795 3.018 2.846 0.700 0.1487 -0.2707 1.5294 20966TIP3 OH233796 2.913 2.356 2.488 -1.1565 0.2336 -0.0534 20966TIP3 H133797 2.916 2.428 2.425 -1.3345 0.5526 0.2889 20966TIP3 H233798 2.870 2.285 2.442 0.3084 -0.1496 -0.8663 20967TIP3 OH233799 11.282 9.322 5.322 0.2463 0.3361 0.2249 20967TIP3 H133800 11.286 9.357 5.411 1.3666 -0.7594 0.6351 20967TIP3 H233801 11.275 9.228 5.333 -0.1897 0.2259 -0.8555 20968TIP3 OH233802 8.077 7.485 14.274 0.0938 -0.5536 0.3491 20968TIP3 H133803 8.112 7.444 14.353 -0.1380 0.6440 1.0936 20968TIP3 H233804 8.049 7.572 14.302 -0.2987 -0.2240 -0.9858 20969TIP3 OH233805 10.495 6.295 1.022 -0.0224 -0.0102 -0.3780 20969TIP3 H133806 10.479 6.325 0.932 2.1363 0.0227 -0.8197 20969TIP3 H233807 10.427 6.230 1.038 -0.6579 0.2135 -1.9296 20970TIP3 OH233808 6.944 8.368 13.432 0.0729 0.0018 0.2127 20970TIP3 H133809 6.989 8.367 13.516 -1.2535 2.2741 1.0423 20970TIP3 H233810 6.989 8.302 13.380 3.6978 1.4106 1.2829 20971TIP3 OH233811 10.199 1.546 15.099 0.2883 0.2174 0.3212 20971TIP3 H133812 10.223 1.527 15.008 -0.5135 0.7663 -0.0261 20971TIP3 H233813 10.278 1.584 15.137 -0.0379 2.2262 -0.8565 20972TIP3 OH233814 0.458 0.723 15.268 0.5230 0.1977 0.3609 20972TIP3 H133815 0.470 0.752 15.358 0.4333 -2.0399 1.1778 20972TIP3 H233816 0.534 0.667 15.251 -1.0244 -2.0235 0.2770 20973TIP3 OH233817 4.171 7.276 2.939 -0.2589 -0.2349 -0.4353 20973TIP3 H133818 4.097 7.237 2.892 -0.2625 1.2441 -1.7213 20973TIP3 H233819 4.137 7.292 3.027 -1.3656 0.0698 -0.8912 20974TIP3 OH233820 9.998 9.198 2.624 -0.2174 -0.4673 -0.2832 20974TIP3 H133821 10.064 9.253 2.583 -1.4409 0.7699 -0.6952 20974TIP3 H233822 10.033 9.177 2.710 0.8703 -0.1803 -0.6457 20975TIP3 OH233823 10.413 3.594 13.839 0.0187 0.0502 -0.1858 20975TIP3 H133824 10.390 3.534 13.768 -0.9326 1.2967 -0.9889 20975TIP3 H233825 10.507 3.582 13.852 0.2275 -0.1528 -1.7218 20976TIP3 OH233826 0.637 8.067 6.138 0.1534 -0.0953 0.6258 20976TIP3 H133827 0.678 7.997 6.087 -0.0882 1.2514 -1.5265 20976TIP3 H233828 0.671 8.055 6.227 2.0877 -1.4119 -0.2243 20977TIP3 OH233829 4.046 7.689 4.249 -0.5140 -0.4644 -0.0674 20977TIP3 H133830 4.055 7.607 4.199 1.9921 -0.2623 -0.0681 20977TIP3 H233831 4.056 7.662 4.340 -1.4150 -0.3564 0.0716 20978TIP3 OH233832 8.044 3.120 12.196 -0.5607 0.2378 -0.4829 20978TIP3 H133833 8.040 3.214 12.217 -0.9064 0.4522 -1.4622 20978TIP3 H233834 7.953 3.094 12.181 -0.4161 -0.1365 -0.7243 20979TIP3 OH233835 6.395 4.406 2.237 0.2384 0.7755 -0.3281 20979TIP3 H133836 6.335 4.378 2.305 -0.2363 -0.3044 -1.1635 20979TIP3 H233837 6.347 4.392 2.155 1.2679 0.7997 -0.9560 20980TIP3 OH233838 0.520 1.968 1.878 0.0622 -0.0036 -0.1482 20980TIP3 H133839 0.514 1.897 1.814 -0.5807 -0.2891 0.2202 20980TIP3 H233840 0.614 1.986 1.886 0.3092 -1.4444 0.4375 20981TIP3 OH233841 6.400 3.706 3.475 -0.4054 -0.1389 0.2450 20981TIP3 H133842 6.398 3.622 3.431 -0.6452 0.2769 -0.5536 20981TIP3 H233843 6.486 3.743 3.453 -0.6498 0.2052 -0.1336 20982TIP3 OH233844 12.028 10.601 0.811 0.0260 0.2480 -0.1810 20982TIP3 H133845 12.074 10.652 0.745 0.2441 0.4469 0.1259 20982TIP3 H233846 12.097 10.554 0.858 -0.1964 -0.6699 -0.7405 20983TIP3 OH233847 0.592 4.456 13.822 -0.3999 -0.1092 -0.2696 20983TIP3 H133848 0.505 4.460 13.781 0.0967 -0.0303 -1.3459 20983TIP3 H233849 0.604 4.363 13.842 -0.9114 -0.0591 0.2838 20984TIP3 OH233850 1.870 11.699 3.227 0.0068 -0.4190 0.0966 20984TIP3 H133851 1.903 11.751 3.153 -0.5775 -1.5210 -0.9820 20984TIP3 H233852 1.904 11.611 3.211 0.8913 -0.4353 1.8389 20985TIP3 OH233853 10.003 8.498 5.604 0.0163 -0.1794 -0.1000 20985TIP3 H133854 10.063 8.517 5.676 -0.4096 0.8274 0.0083 20985TIP3 H233855 9.916 8.510 5.641 -0.1981 1.0343 -0.9334 20986TIP3 OH233856 5.372 2.160 10.805 -0.3838 0.1204 -0.5709 20986TIP3 H133857 5.297 2.106 10.829 -0.4126 -0.0835 -1.1039 20986TIP3 H233858 5.363 2.239 10.858 0.7849 -1.2282 1.8385 20987TIP3 OH233859 11.417 9.840 11.979 -0.0071 -0.5610 0.3604 20987TIP3 H133860 11.463 9.918 11.948 0.2006 -0.3650 1.1301 20987TIP3 H233861 11.419 9.780 11.905 0.3328 -0.0517 -0.0534 20988TIP3 OH233862 9.507 11.619 4.192 -0.1268 -0.5014 0.3730 20988TIP3 H133863 9.560 11.633 4.113 -1.8559 0.7856 -0.6238 20988TIP3 H233864 9.534 11.689 4.251 2.3418 -2.3992 1.6950 20989TIP3 OH233865 9.799 1.308 12.814 0.3635 -0.2294 0.0318 20989TIP3 H133866 9.798 1.228 12.762 -0.5123 -0.3435 0.2154 20989TIP3 H233867 9.824 1.377 12.752 0.4357 -0.5357 -0.2816 20990TIP3 OH233868 0.798 8.491 3.163 0.1213 -0.1522 0.4945 20990TIP3 H133869 0.880 8.528 3.129 -0.3629 0.7907 0.3069 20990TIP3 H233870 0.825 8.439 3.239 0.8266 0.7106 0.8595 20991TIP3 OH233871 8.549 7.776 15.340 -0.4148 -0.2563 -0.6562 20991TIP3 H133872 8.502 7.764 15.258 0.9891 -1.0725 -1.3718 20991TIP3 H233873 8.623 7.715 15.335 0.1148 0.2065 0.8919 20992TIP3 OH233874 11.935 2.253 15.319 0.2525 -0.2056 -0.3625 20992TIP3 H133875 11.896 2.241 15.406 -2.8069 0.8048 -1.4437 20992TIP3 H233876 11.949 2.165 15.286 1.4708 -0.5990 1.1332 20993TIP3 OH233877 10.302 2.954 11.832 -0.2268 0.6013 0.7636 20993TIP3 H133878 10.326 2.956 11.740 -0.9193 -1.4878 0.4777 20993TIP3 H233879 10.365 2.895 11.872 -0.0023 1.3997 1.6279 20994TIP3 OH233880 4.563 1.970 4.160 0.0800 -0.0277 0.7970 20994TIP3 H133881 4.543 1.904 4.094 -0.4542 1.7041 -0.8696 20994TIP3 H233882 4.559 1.923 4.244 -1.0010 -1.9253 -0.2545 20995TIP3 OH233883 6.359 10.431 5.893 -0.8087 -1.0877 0.0038 20995TIP3 H133884 6.358 10.442 5.988 2.1226 1.3307 -0.0833 20995TIP3 H233885 6.284 10.483 5.862 -0.4237 0.0285 0.8957 20996TIP3 OH233886 8.258 1.009 0.539 0.0531 -0.2766 -0.0591 20996TIP3 H133887 8.226 1.077 0.479 -0.1323 0.7511 1.1480 20996TIP3 H233888 8.287 0.938 0.482 -0.0147 0.6985 -1.3626 20997TIP3 OH233889 6.752 7.775 3.154 0.4733 0.0648 0.1747 20997TIP3 H133890 6.747 7.870 3.143 -0.5098 0.0785 0.6645 20997TIP3 H233891 6.844 7.758 3.175 0.7839 0.8340 -0.5057 20998TIP3 OH233892 3.264 1.539 0.940 -0.2374 0.3604 -0.3243 20998TIP3 H133893 3.238 1.618 0.987 0.9741 1.5590 -1.5889 20998TIP3 H233894 3.344 1.510 0.983 -0.3896 0.1193 -0.1994 20999TIP3 OH233895 11.880 7.737 13.813 0.5037 -0.0571 -0.1356 20999TIP3 H133896 11.947 7.763 13.750 0.7392 -2.5774 -1.0445 20999TIP3 H233897 11.923 7.744 13.898 1.9644 -1.5413 -0.6933 21000TIP3 OH233898 0.969 11.235 3.068 0.2290 -0.4417 -0.6398 21000TIP3 H133899 0.932 11.182 3.139 -2.1474 -0.7038 -1.9599 21000TIP3 H233900 0.966 11.325 3.102 -1.9455 -0.4206 -0.7413 21001TIP3 OH233901 7.799 4.530 2.158 0.3914 0.1335 -0.2334 21001TIP3 H133902 7.719 4.583 2.164 0.5997 0.4293 -0.0257 21001TIP3 H233903 7.858 4.568 2.224 0.3870 -0.6356 0.2325 21002TIP3 OH233904 1.768 9.937 13.762 0.0496 -0.3475 0.3145 21002TIP3 H133905 1.709 9.966 13.692 -0.8232 -1.1803 0.6859 21002TIP3 H233906 1.751 9.997 13.834 -0.4818 -0.6783 0.4751 21003TIP3 OH233907 0.351 0.708 4.501 -0.0874 -0.1229 -0.3170 21003TIP3 H133908 0.303 0.645 4.448 -3.4843 0.7166 1.4653 21003TIP3 H233909 0.389 0.768 4.438 -0.8884 -1.1818 -1.8922 21004TIP3 OH233910 0.113 5.955 1.921 0.3152 -0.5612 -0.4903 21004TIP3 H133911 0.092 6.048 1.912 0.5849 -0.5391 -0.9237 21004TIP3 H233912 0.060 5.926 1.995 1.4606 0.3001 0.7065 21005TIP3 OH233913 6.786 7.785 12.537 0.3075 0.6905 0.6039 21005TIP3 H133914 6.780 7.703 12.489 -1.5299 0.1127 1.7345 21005TIP3 H233915 6.718 7.840 12.500 -0.9118 0.3578 2.2410 21006TIP3 OH233916 8.328 1.848 12.773 -0.2170 0.1837 -0.1634 21006TIP3 H133917 8.421 1.857 12.796 -0.0352 -1.9904 0.0962 21006TIP3 H233918 8.282 1.865 12.855 0.1548 -1.8618 0.5306 21007TIP3 OH233919 1.351 10.204 5.032 0.0026 -0.0918 -0.0501 21007TIP3 H133920 1.294 10.149 5.086 1.6417 -0.4714 1.3828 21007TIP3 H233921 1.363 10.284 5.082 -0.8812 0.8715 -1.2949 21008TIP3 OH233922 7.644 5.531 13.022 -0.2455 -0.3585 -0.9867 21008TIP3 H133923 7.591 5.452 13.020 1.5505 -1.6990 0.5946 21008TIP3 H233924 7.604 5.586 13.089 -0.2674 -0.8940 -0.5546 21009TIP3 OH233925 1.124 4.544 0.079 0.4272 -0.3596 0.7087 21009TIP3 H133926 1.082 4.464 0.048 1.5248 -0.5553 -0.3808 21009TIP3 H233927 1.170 4.518 0.159 0.3766 -0.6945 0.6277 21010TIP3 OH233928 11.782 5.598 1.981 -0.0760 0.3274 0.5314 21010TIP3 H133929 11.694 5.611 1.945 -0.0219 0.3288 0.3995 21010TIP3 H233930 11.839 5.595 1.904 0.0199 0.1734 0.6078 21011TIP3 OH233931 5.701 1.434 14.343 -0.6953 0.1919 0.1771 21011TIP3 H133932 5.751 1.359 14.312 -0.1960 1.0725 -1.2214 21011TIP3 H233933 5.711 1.431 14.438 0.2219 -0.8751 0.0738 21012TIP3 OH233934 2.478 9.058 13.006 -0.0896 -0.2333 -0.0317 21012TIP3 H133935 2.548 9.098 13.056 -0.2807 0.0410 0.0168 21012TIP3 H233936 2.470 8.970 13.042 -1.2370 0.4340 1.4604 21013TIP3 OH233937 2.990 7.599 0.064 -0.5216 -0.6186 0.4757 21013TIP3 H133938 2.949 7.607 0.150 -0.1251 -1.5094 0.7591 21013TIP3 H233939 3.083 7.617 0.080 -0.5774 0.0916 0.0657 21014TIP3 OH233940 4.381 8.115 14.739 -0.2428 -0.0494 -1.1413 21014TIP3 H133941 4.388 8.053 14.666 -1.1355 -1.3279 -0.1779 21014TIP3 H233942 4.287 8.127 14.751 -0.1634 -0.9933 0.7114 21015TIP3 OH233943 6.595 11.840 10.543 0.4032 -0.2971 0.7495 21015TIP3 H133944 6.561 11.819 10.630 0.9890 -3.6969 0.2956 21015TIP3 H233945 6.522 11.823 10.484 0.7570 -0.6400 0.3967 21016TIP3 OH233946 6.647 4.643 11.007 0.4057 0.8196 0.1211 21016TIP3 H133947 6.626 4.676 11.094 1.7170 0.8095 0.4664 21016TIP3 H233948 6.743 4.643 11.004 0.4354 -1.1731 -0.5488 21017TIP3 OH233949 0.143 6.395 10.293 -0.2079 0.1029 -0.3012 21017TIP3 H133950 0.117 6.468 10.237 -1.9252 -0.5752 -0.4390 21017TIP3 H233951 0.111 6.419 10.380 -0.6996 -0.4393 -0.3283 21018TIP3 OH233952 3.570 7.480 1.493 0.4001 -1.4285 0.2626 21018TIP3 H133953 3.552 7.413 1.427 -0.1682 -0.4781 -0.5704 21018TIP3 H233954 3.656 7.515 1.468 0.1261 -0.9777 -0.0694 21019TIP3 OH233955 6.051 7.099 13.142 -0.2351 0.0772 -0.1799 21019TIP3 H133956 6.065 7.135 13.229 2.0886 0.4263 -0.6348 21019TIP3 H233957 6.033 7.006 13.156 1.1650 -0.0923 0.6434 21020TIP3 OH233958 8.773 0.926 10.449 -0.6221 0.0138 -0.1255 21020TIP3 H133959 8.815 0.967 10.524 -0.7026 0.7572 -0.4858 21020TIP3 H233960 8.761 0.834 10.476 -0.2785 0.1776 0.6048 21021TIP3 OH233961 4.149 1.890 10.473 0.4431 -0.1537 0.1511 21021TIP3 H133962 4.204 1.839 10.414 1.1037 -0.2761 0.8576 21021TIP3 H233963 4.208 1.958 10.507 -0.2112 0.5735 -0.1488 21022TIP3 OH233964 5.334 0.419 0.714 -0.4829 -0.0226 0.7309 21022TIP3 H133965 5.338 0.379 0.626 -1.1851 -1.3780 1.2816 21022TIP3 H233966 5.360 0.348 0.773 1.0490 1.1877 1.5627 21023TIP3 OH233967 4.228 11.172 3.885 -0.4243 0.0527 0.2350 21023TIP3 H133968 4.146 11.151 3.930 -0.4599 -3.7845 -1.2171 21023TIP3 H233969 4.200 11.211 3.802 -0.9740 -2.3544 -0.7892 21024TIP3 OH233970 9.179 9.926 13.068 -0.1872 -0.0585 -0.5128 21024TIP3 H133971 9.159 9.997 13.007 1.3448 -1.1757 -2.4027 21024TIP3 H233972 9.264 9.950 13.105 -0.1092 -0.4478 -0.4377 21025TIP3 OH233973 0.360 8.975 0.902 -0.2742 0.2274 0.9996 21025TIP3 H133974 0.308 8.912 0.853 -1.8855 2.1697 0.0767 21025TIP3 H233975 0.449 8.938 0.902 -0.9282 -1.4884 -0.3899 21026TIP3 OH233976 2.142 10.563 0.924 -0.0268 -0.3154 -0.0390 21026TIP3 H133977 2.201 10.624 0.880 0.6609 -1.6213 -0.9931 21026TIP3 H233978 2.115 10.608 1.004 1.8759 0.5120 0.1729 21027TIP3 OH233979 11.036 6.779 13.770 0.6235 -0.6285 0.2257 21027TIP3 H133980 11.001 6.711 13.711 1.3764 -1.3773 0.6142 21027TIP3 H233981 10.992 6.859 13.743 1.2303 -0.8790 -1.6266 21028TIP3 OH233982 4.652 10.324 10.778 -0.3725 -0.4614 0.2592 21028TIP3 H133983 4.658 10.403 10.724 -0.3201 -1.0826 -0.6705 21028TIP3 H233984 4.594 10.266 10.729 3.1363 -2.8311 -1.4555 21029TIP3 OH233985 7.411 10.882 10.286 1.0633 -0.5492 -0.1687 21029TIP3 H133986 7.406 10.877 10.190 1.2023 -0.1313 -0.1964 21029TIP3 H233987 7.503 10.899 10.305 1.0866 -0.8989 0.0559 21030TIP3 OH233988 8.163 1.558 1.185 0.5395 -0.2550 -0.2336 21030TIP3 H133989 8.189 1.597 1.269 0.3230 -1.7110 0.5439 21030TIP3 H233990 8.234 1.497 1.164 0.3997 -0.1900 -0.9192 21031TIP3 OH233991 7.452 3.972 2.094 -0.1800 -0.0215 -0.2792 21031TIP3 H133992 7.451 4.062 2.127 0.5918 -0.0350 -0.1931 21031TIP3 H233993 7.454 3.981 1.998 -0.7301 0.0405 -0.2868 21032TIP3 OH233994 2.764 8.047 2.098 0.3018 -0.2922 -0.2497 21032TIP3 H133995 2.804 7.964 2.127 1.6773 0.4480 0.0802 21032TIP3 H233996 2.829 8.113 2.120 -0.7301 0.8753 -0.6221 21033TIP3 OH233997 9.886 6.325 2.853 0.2244 -0.1469 0.3527 21033TIP3 H133998 9.901 6.248 2.799 -1.6688 0.4362 -1.1106 21033TIP3 H233999 9.974 6.362 2.867 0.8985 -1.0555 -1.2069 21034TIP3 OH234000 0.486 8.958 1.298 -0.3375 -0.0943 -0.4545 21034TIP3 H134001 0.415 8.939 1.237 0.0864 -1.2039 -0.6271 21034TIP3 H234002 0.545 8.883 1.291 0.6186 0.5800 0.0318 21035TIP3 OH234003 2.162 11.846 0.435 0.4670 -0.2307 0.0107 21035TIP3 H134004 2.204 11.911 0.379 -1.5792 -0.1878 -1.5977 21035TIP3 H234005 2.122 11.897 0.506 0.1049 0.1135 -0.4369 21036TIP3 OH234006 1.483 10.642 15.320 0.0079 0.2390 -0.2207 21036TIP3 H134007 1.469 10.730 15.355 0.2537 0.9005 -1.7000 21036TIP3 H234008 1.548 10.654 15.251 0.8491 -1.2884 0.2689 21037TIP3 OH234009 7.859 7.177 12.865 0.3427 -0.2375 0.5060 21037TIP3 H134010 7.827 7.262 12.896 -2.1771 -0.5315 -0.9424 21037TIP3 H234011 7.918 7.199 12.793 -0.1752 0.2959 0.2341 21038TIP3 OH234012 1.247 6.980 14.798 -0.1582 -0.3991 0.2931 21038TIP3 H134013 1.281 6.982 14.887 -0.7794 -1.3638 0.5704 21038TIP3 H234014 1.295 7.049 14.752 2.7766 -2.1774 0.4220 21039TIP3 OH234015 9.260 4.847 14.009 0.4959 0.1592 0.2305 21039TIP3 H134016 9.304 4.930 14.026 0.2427 0.6662 -1.4473 21039TIP3 H234017 9.223 4.856 13.921 -1.8739 -0.7048 1.0445 21040TIP3 OH234018 9.722 11.963 12.628 0.2541 0.1314 0.0110 21040TIP3 H134019 9.686 12.052 12.632 -0.1141 0.1714 -2.5910 21040TIP3 H234020 9.810 11.975 12.592 -0.0702 -0.5885 -1.0662 21041TIP3 OH234021 2.896 11.463 5.765 0.0594 0.0054 -0.0695 21041TIP3 H134022 2.983 11.424 5.778 -0.5448 -1.7812 -0.9628 21041TIP3 H234023 2.900 11.547 5.809 2.1237 -0.2087 0.2359 21042TIP3 OH234024 5.184 0.705 10.515 -0.6217 -0.0283 0.9772 21042TIP3 H134025 5.149 0.734 10.599 -2.0371 0.9133 0.0802 21042TIP3 H234026 5.279 0.700 10.530 -0.9302 -0.8981 2.9193 21043TIP3 OH234027 11.297 11.643 11.995 0.7007 0.0264 -0.0059 21043TIP3 H134028 11.312 11.734 11.970 -0.2604 -0.1847 -1.4459 21043TIP3 H234029 11.223 11.646 12.055 -0.5146 0.0545 -1.4607 21044TIP3 OH234030 7.953 10.471 15.095 0.3705 0.0664 -0.3907 21044TIP3 H134031 7.938 10.445 15.186 0.0834 0.0738 -0.4345 21044TIP3 H234032 8.032 10.525 15.098 1.3249 -1.2834 -0.3843 21045TIP3 OH234033 10.863 10.138 2.627 -0.6894 -0.2985 -0.1136 21045TIP3 H134034 10.838 10.060 2.676 -0.4532 0.7558 1.7588 21045TIP3 H234035 10.948 10.116 2.587 -1.1308 -1.3464 -0.5011 21046TIP3 OH234036 11.172 3.309 11.814 -0.0747 0.5899 0.2836 21046TIP3 H134037 11.200 3.219 11.832 3.3539 0.7489 -3.0461 21046TIP3 H234038 11.076 3.306 11.822 -0.0866 -3.1938 0.7923 21047TIP3 OH234039 11.394 0.759 11.349 -0.2116 -0.4720 -0.3817 21047TIP3 H134040 11.473 0.775 11.297 0.1252 1.8039 0.7285 21047TIP3 H234041 11.353 0.683 11.308 2.0567 -1.1344 -1.5593 21048TIP3 OH234042 10.755 4.516 10.144 0.3014 0.3077 0.5639 21048TIP3 H134043 10.712 4.462 10.209 0.4012 2.3346 2.4383 21048TIP3 H234044 10.689 4.580 10.118 0.2534 -0.4708 -1.4179 21049TIP3 OH234045 5.723 1.508 12.306 -0.3452 -0.7537 0.3234 21049TIP3 H134046 5.668 1.515 12.228 -1.9942 -2.2958 1.2652 21049TIP3 H234047 5.668 1.462 12.370 1.0868 0.0855 2.2679 21050TIP3 OH234048 10.951 7.153 1.459 -0.0886 -0.0625 -0.2747 21050TIP3 H134049 10.923 7.070 1.422 -1.3395 -0.1933 0.9034 21050TIP3 H234050 10.873 7.209 1.454 -0.1075 0.1246 1.4870 21051TIP3 OH234051 0.022 8.365 3.850 -0.1715 -0.1334 0.4324 21051TIP3 H134052 0.049 8.322 3.931 0.7985 -0.2474 0.0598 21051TIP3 H234053 12.097 8.443 3.879 -0.6061 -0.6418 1.1067 21052TIP3 OH234054 0.924 6.617 11.988 0.1062 0.4928 -0.0865 21052TIP3 H134055 0.893 6.561 12.059 1.6365 0.1233 0.3155 21052TIP3 H234056 0.889 6.576 11.908 -0.0969 -0.1333 0.3133 21053TIP3 OH234057 2.857 10.944 1.932 -0.2261 -0.0827 -0.2830 21053TIP3 H134058 2.874 10.872 1.873 0.9450 0.8504 -1.1238 21053TIP3 H234059 2.787 10.994 1.890 0.3442 0.3685 -0.7151 21054TIP3 OH234060 11.927 3.452 2.363 0.2584 0.2418 0.1857 21054TIP3 H134061 11.866 3.380 2.379 1.0908 -0.3417 0.8455 21054TIP3 H234062 12.014 3.413 2.379 0.6901 1.5533 1.1830 21055TIP3 OH234063 5.268 10.052 1.430 -0.5175 -0.0742 0.0186 21055TIP3 H134064 5.311 10.045 1.515 0.9749 -0.2933 -0.7201 21055TIP3 H234065 5.293 9.972 1.383 0.0956 0.8078 -1.2259 21056TIP3 OH234066 1.296 6.964 9.696 -0.0090 -0.0422 0.4202 21056TIP3 H134067 1.340 6.928 9.773 0.6259 0.6101 0.3739 21056TIP3 H234068 1.244 6.891 9.661 -0.5981 -0.2500 1.6650 21057TIP3 OH234069 9.007 11.157 0.796 0.8972 -0.0580 0.2801 21057TIP3 H134070 9.054 11.231 0.757 0.7155 -0.2821 -0.3742 21057TIP3 H234071 9.065 11.126 0.866 0.9352 0.7576 0.6307 21058TIP3 OH234072 1.543 9.103 3.237 0.4659 -0.0629 0.2254 21058TIP3 H134073 1.632 9.103 3.272 0.3507 -0.3856 0.5247 21058TIP3 H234074 1.550 9.059 3.153 0.8579 1.2793 -0.4788 21059TIP3 OH234075 2.438 6.894 0.259 -0.1346 -0.2120 -0.3412 21059TIP3 H134076 2.398 6.955 0.197 -1.7369 -0.6578 0.1995 21059TIP3 H234077 2.364 6.845 0.295 0.9254 -1.0978 0.6999 21060TIP3 OH234078 4.318 2.300 11.697 -0.2418 0.3717 -0.1012 21060TIP3 H134079 4.394 2.243 11.690 -0.9889 -0.4228 -3.1843 21060TIP3 H234080 4.354 2.387 11.714 1.0812 -0.4670 1.7142 21061TIP3 OH234081 2.338 2.064 0.519 0.3785 0.1337 0.5022 21061TIP3 H134082 2.325 1.971 0.500 -0.2214 0.2636 0.2536 21061TIP3 H234083 2.258 2.106 0.488 0.4730 0.6818 0.9832 21062TIP3 OH234084 8.518 0.069 10.943 0.3353 0.0490 -0.2424 21062TIP3 H134085 8.508 0.011 11.018 -0.1535 -0.3775 -0.6329 21062TIP3 H234086 8.428 0.092 10.918 0.5014 0.3829 -0.5495 21063TIP3 OH234087 11.932 1.000 3.810 0.0338 -0.2212 0.2700 21063TIP3 H134088 11.847 1.010 3.769 0.4956 0.7608 -0.5071 21063TIP3 H234089 11.978 0.936 3.756 -0.0452 -0.3882 0.4020 21064TIP3 OH234090 0.185 2.953 1.042 -0.2963 0.0962 0.1762 21064TIP3 H134091 0.246 2.886 1.010 0.6606 0.3946 1.3152 21064TIP3 H234092 0.194 3.025 0.980 1.9050 0.8701 1.2901 21065TIP3 OH234093 5.198 4.314 3.066 0.5052 0.1101 0.1902 21065TIP3 H134094 5.213 4.248 3.133 -0.7941 1.6714 2.1175 21065TIP3 H234095 5.250 4.389 3.094 -3.2746 2.3367 2.0178 21066TIP3 OH234096 6.146 9.525 11.973 -0.1590 0.1688 -0.4318 21066TIP3 H134097 6.070 9.542 12.030 0.8146 -1.3661 1.4437 21066TIP3 H234098 6.117 9.551 11.886 -2.3509 0.9495 0.4600 21067TIP3 OH234099 2.389 0.714 13.573 0.7544 0.1025 0.1191 21067TIP3 H134100 2.471 0.664 13.576 1.2594 0.8245 -0.7884 21067TIP3 H234101 2.382 0.741 13.481 -0.7133 -0.2690 0.0970 21068TIP3 OH234102 10.628 3.909 10.619 0.1305 -0.4044 -0.3786 21068TIP3 H134103 10.592 3.945 10.538 1.1067 -0.0744 -0.6832 21068TIP3 H234104 10.721 3.896 10.600 0.2303 -0.9979 0.4604 21069TIP3 OH234105 4.346 10.323 9.676 0.3672 0.5243 0.2298 21069TIP3 H134106 4.338 10.321 9.581 -1.1318 -4.1653 0.2181 21069TIP3 H234107 4.290 10.395 9.704 -1.1675 0.4427 -2.3625 21070TIP3 OH234108 3.834 11.920 5.130 0.4005 -0.4591 0.2885 21070TIP3 H134109 3.762 11.977 5.158 0.0282 -0.3640 -0.8128 21070TIP3 H234110 3.909 11.979 5.121 0.5750 -0.5259 1.2510 21071TIP3 OH234111 7.370 8.953 15.142 -0.0149 0.0193 0.0939 21071TIP3 H134112 7.276 8.965 15.153 -0.3903 -1.1345 -1.5221 21071TIP3 H234113 7.405 9.042 15.135 -0.9383 0.4639 0.9271 21072TIP3 OH234114 2.533 8.043 4.738 -0.0849 -0.3312 -0.2785 21072TIP3 H134115 2.445 8.011 4.719 0.4922 -1.8111 -0.6414 21072TIP3 H234116 2.544 8.118 4.680 -2.3088 2.1083 2.2132 21073TIP3 OH234117 7.085 9.169 10.024 -0.2343 0.3653 -0.0780 21073TIP3 H134118 7.172 9.193 9.992 0.2006 -0.6707 0.2542 21073TIP3 H234119 7.047 9.117 9.953 -0.5060 0.6632 -0.1497 21074TIP3 OH234120 6.361 3.407 2.132 -0.4718 -0.0817 -0.1190 21074TIP3 H134121 6.400 3.491 2.156 -1.4498 -0.0113 1.3497 21074TIP3 H234122 6.424 3.341 2.162 1.0528 0.0985 -2.6914 21075TIP3 OH234123 10.908 4.917 0.341 -0.5998 -0.0425 0.3598 21075TIP3 H134124 10.995 4.888 0.317 -0.9748 -1.5004 0.6586 21075TIP3 H234125 10.851 4.842 0.323 -1.7611 0.7856 0.3983 21076TIP3 OH234126 0.467 7.676 9.926 -0.5277 0.2135 -0.5624 21076TIP3 H134127 0.475 7.770 9.943 1.0433 -0.0803 0.5758 21076TIP3 H234128 0.513 7.663 9.843 -0.6907 0.4360 -0.6887 21077TIP3 OH234129 2.647 1.254 5.665 -0.0396 -0.3695 -0.1344 21077TIP3 H134130 2.741 1.253 5.645 -0.2702 1.8681 -1.7608 21077TIP3 H234131 2.642 1.291 5.753 0.5956 -0.6698 0.0366 21078TIP3 OH234132 3.725 0.872 15.264 -0.2140 -0.6526 -0.0677 21078TIP3 H134133 3.766 0.940 15.317 -1.0174 -0.5358 0.4216 21078TIP3 H234134 3.637 0.864 15.300 0.3768 -3.1645 1.0462 21079TIP3 OH234135 2.723 5.258 0.947 -1.1537 0.3002 -0.1764 21079TIP3 H134136 2.737 5.310 1.026 0.7878 -0.1816 -0.1470 21079TIP3 H234137 2.633 5.226 0.954 -0.6398 -0.8095 2.5260 21080TIP3 OH234138 0.442 6.370 6.507 0.3161 -0.0224 0.7614 21080TIP3 H134139 0.352 6.402 6.506 1.1099 2.4596 0.5515 21080TIP3 H234140 0.484 6.418 6.578 1.6706 -0.5484 0.3566 21081TIP3 OH234141 11.095 11.433 12.211 -0.1102 0.0146 -0.4554 21081TIP3 H134142 11.106 11.494 12.285 -0.6360 0.2368 -0.5561 21081TIP3 H234143 11.166 11.370 12.221 -0.6598 -0.4584 0.7341 21082TIP3 OH234144 4.657 8.959 10.114 0.6822 0.2317 0.1560 21082TIP3 H134145 4.621 8.876 10.082 1.2557 0.1299 -0.2325 21082TIP3 H234146 4.652 9.018 10.039 -1.4842 1.1389 0.9448 21083TIP3 OH234147 0.727 0.712 5.458 -0.3760 0.7222 -0.1557 21083TIP3 H134148 0.644 0.742 5.420 0.0349 0.8203 -1.0071 21083TIP3 H234149 0.703 0.636 5.511 -0.9450 0.3811 -0.8765 21084TIP3 OH234150 10.758 2.728 10.930 0.1646 0.8726 0.5204 21084TIP3 H134151 10.712 2.670 10.868 1.4921 0.8024 -0.4561 21084TIP3 H234152 10.730 2.697 11.016 0.2801 -0.7829 0.0125 21085TIP3 OH234153 1.669 7.209 13.053 0.1410 0.4783 -0.4593 21085TIP3 H134154 1.762 7.229 13.041 0.6810 -1.2698 0.5509 21085TIP3 H234155 1.637 7.278 13.111 0.8072 1.0728 -0.7839 21086TIP3 OH234156 10.164 9.468 14.453 0.6031 -0.8099 1.0530 21086TIP3 H134157 10.169 9.423 14.369 0.4017 -0.3396 0.7803 21086TIP3 H234158 10.174 9.400 14.519 0.2979 -1.2455 0.6496 21087TIP3 OH234159 3.151 8.659 2.720 -0.2220 -0.0248 0.0916 21087TIP3 H134160 3.176 8.739 2.673 -2.3605 1.4359 1.2754 21087TIP3 H234161 3.185 8.673 2.809 -0.6911 -0.3753 0.3272 21088TIP3 OH234162 10.028 5.054 11.540 -0.0839 0.2937 -0.4066 21088TIP3 H134163 10.000 5.145 11.548 1.5727 0.6969 2.7576 21088TIP3 H234164 10.065 5.047 11.452 -0.6596 2.5399 -0.8846 21089TIP3 OH234165 11.030 8.994 5.638 0.2832 0.1607 0.6010 21089TIP3 H134166 11.096 8.979 5.706 0.6378 -2.2964 -0.1704 21089TIP3 H234167 10.947 9.000 5.685 0.7023 -0.0027 1.3746 21090TIP3 OH234168 10.678 8.083 11.000 -0.1217 0.0469 0.0205 21090TIP3 H134169 10.666 8.125 11.085 0.0858 -1.8102 1.0158 21090TIP3 H234170 10.592 8.089 10.958 -0.6151 -0.2605 0.9601 21091TIP3 OH234171 9.772 8.151 12.697 0.0679 -0.4130 0.5188 21091TIP3 H134172 9.855 8.165 12.744 0.6289 -0.9470 -0.2865 21091TIP3 H234173 9.797 8.104 12.618 -1.1656 -1.7837 0.8974 21092TIP3 OH234174 10.476 10.688 3.511 -0.5117 0.6110 0.2947 21092TIP3 H134175 10.483 10.610 3.566 0.6823 -0.6775 -1.5654 21092TIP3 H234176 10.405 10.739 3.550 -1.5223 -1.5383 1.4135 21093TIP3 OH234177 0.616 11.565 3.721 0.8878 0.3198 0.2747 21093TIP3 H134178 0.702 11.575 3.762 0.0194 0.6922 2.1071 21093TIP3 H234179 0.596 11.651 3.685 0.5879 0.7333 1.3644 21094TIP3 OH234180 1.738 8.293 14.423 0.1381 0.7282 -0.4097 21094TIP3 H134181 1.708 8.367 14.474 -0.0692 0.1658 0.3093 21094TIP3 H234182 1.834 8.301 14.423 0.1656 0.4760 0.4816 21095TIP3 OH234183 2.574 8.175 11.813 -0.3448 0.6433 -0.1985 21095TIP3 H134184 2.619 8.257 11.835 0.7195 -0.0807 0.3865 21095TIP3 H234185 2.611 8.148 11.730 -1.6865 1.4421 -1.0899 21096TIP3 OH234186 5.530 11.630 2.395 0.0879 0.6523 0.3654 21096TIP3 H134187 5.620 11.638 2.425 0.1308 -0.7829 0.7207 21096TIP3 H234188 5.521 11.694 2.325 2.7574 -2.1189 -2.8440 21097TIP3 OH234189 8.452 4.943 15.171 -0.3192 0.1307 0.1539 21097TIP3 H134190 8.402 5.008 15.121 1.5613 -0.2030 -2.3414 21097TIP3 H234191 8.519 4.995 15.216 1.7447 -0.0257 -2.5421 21098TIP3 OH234192 11.873 3.894 3.367 -0.1045 0.1161 0.0140 21098TIP3 H134193 11.787 3.866 3.397 -0.9113 1.3533 -1.0246 21098TIP3 H234194 11.862 3.908 3.273 1.0273 1.0400 -0.0041 21099TIP3 OH234195 10.482 7.722 1.592 0.4663 -0.2125 -0.3687 21099TIP3 H134196 10.494 7.630 1.568 0.6764 -0.1051 -0.6936 21099TIP3 H234197 10.389 7.739 1.577 0.6396 -0.0826 -1.3720 21100TIP3 OH234198 10.002 0.643 12.446 0.3768 -0.2463 0.2073 21100TIP3 H134199 10.002 0.548 12.452 0.4573 -0.3420 -1.0186 21100TIP3 H234200 10.066 0.662 12.377 1.4232 0.7731 1.3982 21101TIP3 OH234201 11.567 3.899 11.136 0.2505 0.2368 0.3636 21101TIP3 H134202 11.624 3.973 11.113 2.8579 -1.6772 0.1796 21101TIP3 H234203 11.515 3.883 11.058 -0.3204 1.8011 0.3936 21102TIP3 OH234204 11.775 6.176 11.715 -0.3847 0.2824 -0.3207 21102TIP3 H134205 11.686 6.182 11.751 -0.2346 0.7867 -0.0376 21102TIP3 H234206 11.822 6.249 11.754 0.0110 0.3372 -0.8940 21103TIP3 OH234207 7.334 8.397 11.536 -0.1088 -0.0878 0.4386 21103TIP3 H134208 7.417 8.417 11.492 0.1428 0.0268 0.9439 21103TIP3 H234209 7.266 8.422 11.473 0.2473 -0.8814 -0.2687 21104TIP3 OH234210 4.700 5.635 14.107 0.6196 -0.1154 -0.3027 21104TIP3 H134211 4.731 5.662 14.021 0.0160 1.0807 -0.1824 21104TIP3 H234212 4.610 5.668 14.111 1.0769 1.1300 1.2854 21105TIP3 OH234213 5.356 10.555 5.706 -0.4506 -0.2120 0.0269 21105TIP3 H134214 5.440 10.581 5.742 0.5002 -0.9272 -1.5586 21105TIP3 H234215 5.309 10.515 5.779 -0.0647 1.5744 1.3085 21106TIP3 OH234216 10.713 4.425 4.855 -0.5514 0.1900 0.0294 21106TIP3 H134217 10.623 4.393 4.854 0.0973 -1.7255 0.4491 21106TIP3 H234218 10.728 4.452 4.945 -0.3117 -0.6734 0.2510 21107TIP3 OH234219 9.584 1.188 2.002 -0.0734 0.3320 0.3638 21107TIP3 H134220 9.630 1.127 1.944 -0.4601 0.0216 0.3803 21107TIP3 H234221 9.515 1.135 2.042 -1.2693 1.0973 -0.6298 21108TIP3 OH234222 4.997 4.823 14.149 0.3301 -0.5699 0.1478 21108TIP3 H134223 5.087 4.790 14.154 0.3673 -0.4021 0.6687 21108TIP3 H234224 4.953 4.784 14.225 -0.0568 -0.7042 -0.1433 21109TIP3 OH234225 7.040 4.118 5.065 -0.1722 0.1383 -0.5470 21109TIP3 H134226 7.023 4.208 5.041 -0.6467 -0.4950 -2.8236 21109TIP3 H234227 7.134 4.107 5.055 -0.0692 0.4467 0.0474 21110TIP3 OH234228 11.935 1.588 4.625 0.4356 -0.4622 0.0741 21110TIP3 H134229 11.982 1.656 4.673 -0.2230 -0.5345 0.8366 21110TIP3 H234230 11.984 1.578 4.543 0.7314 0.6860 0.0961 21111TIP3 OH234231 10.619 6.211 1.964 0.2685 1.0937 0.6300 21111TIP3 H134232 10.674 6.289 1.962 1.3519 0.3502 0.5296 21111TIP3 H234233 10.666 6.148 1.909 -0.0426 0.0285 1.5601 21112TIP3 OH234234 7.517 5.322 9.718 0.5596 -0.4489 -0.2095 21112TIP3 H134235 7.444 5.259 9.719 -1.5056 1.7612 0.4941 21112TIP3 H234236 7.562 5.306 9.636 -1.6582 -0.9790 -1.4131 21113TIP3 OH234237 9.527 8.569 4.756 -0.2252 -0.0943 -0.6487 21113TIP3 H134238 9.539 8.503 4.688 1.2758 -0.6744 0.1313 21113TIP3 H234239 9.613 8.610 4.766 -0.2598 -0.3830 1.2374 21114TIP3 OH234240 6.506 11.099 14.868 0.1498 -0.0221 0.0751 21114TIP3 H134241 6.511 11.093 14.963 0.4164 -0.2872 0.0461 21114TIP3 H234242 6.453 11.024 14.842 -1.3477 0.9726 0.1293 21115TIP3 OH234243 4.725 1.042 3.143 -0.0492 0.2450 0.8960 21115TIP3 H134244 4.664 0.976 3.109 1.3661 -0.5996 -0.1448 21115TIP3 H234245 4.673 1.123 3.147 -0.8759 -0.0768 -1.4340 21116TIP3 OH234246 7.219 5.679 12.127 0.6544 0.3364 0.5089 21116TIP3 H134247 7.258 5.593 12.143 2.4802 1.1366 0.5019 21116TIP3 H234248 7.173 5.669 12.043 -0.5248 -1.0447 1.2609 21117TIP3 OH234249 9.192 2.392 8.852 -0.2360 -0.2062 -0.4136 21117TIP3 H134250 9.114 2.384 8.907 -2.2638 -1.7733 -3.2136 21117TIP3 H234251 9.216 2.301 8.831 2.4190 0.2374 0.3698 21118TIP3 OH234252 9.467 6.813 13.050 -0.3434 0.1415 0.1274 21118TIP3 H134253 9.536 6.873 13.081 1.4556 -0.7020 -1.9313 21118TIP3 H234254 9.410 6.800 13.126 1.8801 0.7410 2.0232 21119TIP3 OH234255 4.538 1.015 3.792 0.3211 -0.6509 0.3234 21119TIP3 H134256 4.483 1.021 3.714 -0.6028 0.4152 1.0230 21119TIP3 H234257 4.536 0.922 3.815 -3.7616 -0.3772 2.0097 21120TIP3 OH234258 4.594 10.118 14.759 0.2696 -0.1196 -0.0264 21120TIP3 H134259 4.648 10.180 14.710 -0.6792 1.1341 0.4635 21120TIP3 H234260 4.646 10.096 14.836 1.0349 -0.7525 -0.7012 21121TIP3 OH234261 9.949 2.165 2.985 -0.0337 -0.0359 0.4657 21121TIP3 H134262 10.028 2.118 2.957 -1.1655 -0.6239 -1.9305 21121TIP3 H234263 9.892 2.097 3.021 -1.3353 -0.5093 -2.2474 21122TIP3 OH234264 3.617 9.017 14.602 -0.0985 -0.5352 -0.4083 21122TIP3 H134265 3.657 9.063 14.528 0.4184 0.3578 0.4101 21122TIP3 H234266 3.652 8.927 14.595 2.2190 0.2304 0.3369 21123TIP3 OH234267 2.664 2.062 12.290 0.0697 0.0890 0.3121 21123TIP3 H134268 2.676 2.153 12.264 -0.4890 0.8685 2.5558 21123TIP3 H234269 2.754 2.029 12.302 0.2826 0.9300 1.2229 21124TIP3 OH234270 9.732 5.861 12.905 -0.3740 0.0053 -0.1374 21124TIP3 H134271 9.644 5.849 12.942 -0.0505 1.1106 1.0225 21124TIP3 H234272 9.757 5.950 12.928 0.8147 -0.0676 -1.0119 21125TIP3 OH234273 1.738 9.118 14.659 0.3898 -0.2369 -0.3878 21125TIP3 H134274 1.666 9.069 14.619 0.5768 -0.3751 -0.5585 21125TIP3 H234275 1.752 9.192 14.599 0.5093 -0.3106 -0.4531 21126TIP3 OH234276 11.716 7.259 2.602 0.4043 0.3349 0.4383 21126TIP3 H134277 11.771 7.182 2.619 0.3359 0.1011 -0.3814 21126TIP3 H234278 11.768 7.333 2.631 2.0364 0.3236 -2.1576 21127TIP3 OH234279 4.517 1.358 13.973 -0.6554 -0.2463 -0.2325 21127TIP3 H134280 4.487 1.434 14.024 2.6029 1.9041 -1.2303 21127TIP3 H234281 4.499 1.382 13.882 -0.4653 -1.1127 -0.5016 21128TIP3 OH234282 2.594 1.091 13.187 0.1549 0.2347 0.2106 21128TIP3 H134283 2.610 1.185 13.174 -0.1396 0.2067 -0.3641 21128TIP3 H234284 2.565 1.085 13.278 0.4109 0.6726 0.3264 21129TIP3 OH234285 9.387 1.438 13.401 -0.2857 -0.6324 0.1222 21129TIP3 H134286 9.429 1.522 13.420 0.4022 -0.1328 -3.0950 21129TIP3 H234287 9.460 1.378 13.386 -0.7851 -1.6915 1.6714 21130TIP3 OH234288 10.365 8.953 1.369 0.4645 0.0318 0.1432 21130TIP3 H134289 10.321 8.881 1.415 -0.8360 0.0761 -0.9562 21130TIP3 H234290 10.444 8.913 1.334 0.6135 -0.4267 0.9586 21131TIP3 OH234291 10.294 0.577 1.484 -0.6053 -0.0920 -0.0280 21131TIP3 H134292 10.304 0.672 1.484 2.1102 -0.3061 0.1465 21131TIP3 H234293 10.318 0.550 1.395 1.1642 -0.7570 0.6034 21132TIP3 OH234294 6.859 11.624 10.962 -0.0081 0.4232 -0.0457 21132TIP3 H134295 6.780 11.571 10.963 0.1767 0.1515 0.8251 21132TIP3 H234296 6.875 11.641 10.869 0.4234 -1.7815 -0.4175 21133TIP3 OH234297 3.387 0.185 12.264 -0.3115 -0.1424 0.3207 21133TIP3 H134298 3.425 0.149 12.184 -0.3662 2.4349 -0.9938 21133TIP3 H234299 3.452 0.166 12.332 2.0609 1.6012 -1.2791 21134TIP3 OH234300 11.642 1.115 3.269 0.3746 0.2683 -0.0077 21134TIP3 H134301 11.673 1.199 3.305 0.4110 0.4192 -0.3883 21134TIP3 H234302 11.587 1.079 3.339 0.9610 0.2562 0.4559 21135TIP3 OH234303 0.260 6.119 10.333 0.4195 0.2331 -0.0279 21135TIP3 H134304 0.325 6.134 10.265 -0.1328 1.6499 -0.2863 21135TIP3 H234305 0.207 6.199 10.334 -1.0377 -0.6914 0.4802 21136TIP3 OH234306 8.499 1.677 13.923 0.2487 -0.2403 0.6188 21136TIP3 H134307 8.420 1.670 13.870 -0.6723 0.3326 1.8866 21136TIP3 H234308 8.570 1.680 13.859 -0.7756 -0.3390 -0.5528 21137TIP3 OH234309 0.809 6.935 13.268 -0.2864 0.4557 -0.2944 21137TIP3 H134310 0.886 6.888 13.234 -0.8298 -1.0823 0.5231 21137TIP3 H234311 0.844 7.018 13.299 0.7235 0.5961 -1.7319 21138TIP3 OH234312 6.362 11.751 11.351 -0.1136 0.0182 -0.0165 21138TIP3 H134313 6.406 11.824 11.396 -2.2415 1.6096 -0.3242 21138TIP3 H234314 6.380 11.766 11.258 -1.6272 1.0211 -0.1971 21139TIP3 OH234315 3.502 11.736 3.819 0.0221 -0.3310 0.5133 21139TIP3 H134316 3.465 11.822 3.840 -0.7695 -0.6907 0.6340 21139TIP3 H234317 3.454 11.706 3.743 0.7357 -0.4014 0.0784 21140TIP3 OH234318 3.900 4.162 2.021 0.3555 -0.0964 -0.4359 21140TIP3 H134319 3.916 4.117 2.104 -0.2605 2.0805 0.9506 21140TIP3 H234320 3.973 4.136 1.965 0.2056 -2.4745 0.3611 21141TIP3 OH234321 10.446 6.452 13.071 -0.4222 0.7145 -0.2196 21141TIP3 H134322 10.541 6.459 13.066 -0.4234 0.7875 -0.1515 21141TIP3 H234323 10.426 6.368 13.029 -0.5451 1.8557 -2.6342 21142TIP3 OH234324 11.176 1.824 12.337 0.3119 -0.3995 0.1484 21142TIP3 H134325 11.131 1.880 12.401 -0.0779 0.4453 -0.8432 21142TIP3 H234326 11.114 1.754 12.319 0.5789 -0.8665 0.9695 21143TIP3 OH234327 2.511 0.875 14.748 -0.4704 0.3578 -0.4519 21143TIP3 H134328 2.488 0.961 14.782 -3.1740 -1.0262 1.6542 21143TIP3 H234329 2.606 0.877 14.735 -0.2813 3.1516 0.8676 21144TIP3 OH234330 2.013 10.576 2.366 -0.1310 -0.4731 0.2790 21144TIP3 H134331 1.955 10.569 2.290 -3.3701 0.7617 2.4168 21144TIP3 H234332 2.092 10.618 2.331 -1.4945 0.1426 -2.3981 21145TIP3 OH234333 4.955 9.687 15.122 -0.0818 0.1116 0.0128 21145TIP3 H134334 4.997 9.617 15.071 1.6073 0.9198 0.2202 21145TIP3 H234335 5.003 9.687 15.205 1.9640 3.2938 -0.9789 21146TIP3 OH234336 7.965 11.282 9.883 -0.1132 -0.6249 -0.3372 21146TIP3 H134337 8.015 11.364 9.883 -0.3071 -0.3625 2.8565 21146TIP3 H234338 7.910 11.287 9.806 0.3733 1.9431 -0.6140 21147TIP3 OH234339 3.859 4.177 2.890 -0.4654 0.2740 -0.5527 21147TIP3 H134340 3.928 4.198 2.827 -1.4346 1.0444 -1.3965 21147TIP3 H234341 3.787 4.234 2.866 -0.9781 0.3567 1.0821 21148TIP3 OH234342 0.342 5.784 3.546 0.5056 0.2062 0.1439 21148TIP3 H134343 0.293 5.851 3.594 2.3612 1.9324 -0.2579 21148TIP3 H234344 0.288 5.705 3.555 -1.1692 1.4217 1.6663 21149TIP3 OH234345 11.006 8.637 2.841 -0.3807 0.1157 -0.7262 21149TIP3 H134346 11.094 8.654 2.809 0.1233 -0.2449 0.4174 21149TIP3 H234347 11.015 8.562 2.900 -1.6499 -0.6909 -1.5050 21150TIP3 OH234348 7.516 3.516 12.268 0.6060 -0.1686 -0.4282 21150TIP3 H134349 7.561 3.581 12.213 -0.6233 0.4513 -0.7470 21150TIP3 H234350 7.440 3.490 12.217 -0.9361 0.8959 1.1952 21151TIP3 OH234351 1.512 7.955 15.046 0.4129 0.2237 -0.2615 21151TIP3 H134352 1.576 7.891 15.016 0.1541 -0.2672 0.2216 21151TIP3 H234353 1.433 7.937 14.995 -0.5118 -1.5879 1.6788 21152TIP3 OH234354 4.423 3.687 0.483 0.9072 0.3056 0.1695 21152TIP3 H134355 4.417 3.782 0.496 -0.3000 0.1982 0.5542 21152TIP3 H234356 4.371 3.650 0.554 1.0300 -0.6400 -0.2130 21153TIP3 OH234357 0.684 8.949 13.691 0.6452 -0.1609 -0.5576 21153TIP3 H134358 0.588 8.953 13.694 0.6525 2.4203 -1.5703 21153TIP3 H234359 0.709 8.910 13.775 -1.2357 1.3130 0.7596 21154TIP3 OH234360 8.346 7.765 0.924 -0.1513 0.5998 -0.7583 21154TIP3 H134361 8.322 7.799 0.838 -1.7487 -0.6207 -0.8255 21154TIP3 H234362 8.267 7.772 0.976 -0.1116 -1.5289 -0.3221 21155TIP3 OH234363 5.590 11.197 14.098 0.1334 0.6067 -0.5032 21155TIP3 H134364 5.531 11.160 14.032 1.0944 -2.9304 0.4220 21155TIP3 H234365 5.534 11.210 14.175 0.1926 -1.6403 0.0012 21156TIP3 OH234366 5.568 1.422 13.698 -0.3725 -0.1064 -0.0943 21156TIP3 H134367 5.616 1.504 13.710 -2.0420 0.9643 -0.2359 21156TIP3 H234368 5.603 1.363 13.764 2.8690 -0.3059 -1.8192 21157TIP3 OH234369 5.792 8.374 13.955 -0.1949 0.3170 -0.4632 21157TIP3 H134370 5.769 8.308 14.021 -0.5301 -0.4460 -1.3276 21157TIP3 H234371 5.886 8.388 13.968 -0.0465 -0.5765 -0.4754 21158TIP3 OH234372 1.873 7.444 5.560 -0.0712 0.3878 0.2706 21158TIP3 H134373 1.904 7.500 5.489 -1.2532 -0.3870 -0.8936 21158TIP3 H234374 1.858 7.504 5.633 -0.2502 1.4153 -0.5881 21159TIP3 OH234375 1.779 0.955 11.526 0.0042 0.0837 0.4110 21159TIP3 H134376 1.699 0.960 11.474 -0.4093 2.3113 1.1226 21159TIP3 H234377 1.820 1.041 11.515 0.8778 -0.0529 2.1879 21160TIP3 OH234378 4.514 7.329 14.515 -0.5064 -0.8878 0.3566 21160TIP3 H134379 4.508 7.424 14.526 2.1305 -0.5812 -0.1747 21160TIP3 H234380 4.423 7.299 14.513 -1.3953 1.3661 2.4589 21161TIP3 OH234381 0.482 1.378 11.779 -0.9530 0.1400 0.2732 21161TIP3 H134382 0.506 1.285 11.778 0.8738 0.5338 2.2891 21161TIP3 H234383 0.388 1.378 11.797 -0.6400 -1.3279 2.1984 21162TIP3 OH234384 0.167 3.472 14.668 -0.7809 0.4691 0.5329 21162TIP3 H134385 0.204 3.522 14.742 0.4435 0.0723 0.2177 21162TIP3 H234386 0.195 3.382 14.684 0.5739 0.5770 -1.0418 21163TIP3 OH234387 0.715 1.391 4.431 0.2661 -0.0129 0.3732 21163TIP3 H134388 0.729 1.316 4.489 -1.1664 -0.1918 0.5334 21163TIP3 H234389 0.779 1.380 4.361 -1.0717 -2.4250 -0.5950 21164TIP3 OH234390 8.230 10.080 9.686 -0.0239 0.5851 0.2019 21164TIP3 H134391 8.313 10.110 9.649 1.1488 -1.4810 0.9906 21164TIP3 H234392 8.240 10.093 9.781 0.6730 -2.3468 0.6297 21165TIP3 OH234393 0.098 2.064 3.473 0.4348 0.0363 0.3893 21165TIP3 H134394 0.074 1.974 3.452 -1.9371 0.5317 0.6265 21165TIP3 H234395 0.132 2.099 3.391 0.1167 -0.7119 -0.0767 21166TIP3 OH234396 4.269 3.809 2.792 -0.3503 -0.1684 -0.3595 21166TIP3 H134397 4.320 3.805 2.873 2.5762 4.4694 -1.5703 21166TIP3 H234398 4.312 3.747 2.733 -0.6453 -1.4026 0.6749 21167TIP3 OH234399 11.082 12.055 12.496 -0.1929 -0.0645 0.3447 21167TIP3 H134400 11.133 12.041 12.416 -1.8269 -0.2668 -0.7202 21167TIP3 H234401 10.997 12.017 12.476 -1.5089 2.2380 1.1674 21168TIP3 OH234402 9.278 4.525 3.956 -0.0918 -0.1282 0.2647 21168TIP3 H134403 9.367 4.514 3.923 -0.6109 -1.1429 -0.8722 21168TIP3 H234404 9.228 4.560 3.882 -0.8278 -0.4557 0.5849 21169TIP3 OH234405 2.512 9.944 4.896 0.2909 0.2553 -0.6413 21169TIP3 H134406 2.420 9.932 4.920 0.4963 -0.0530 0.0258 21169TIP3 H234407 2.560 9.930 4.978 0.9934 -0.3682 -1.1528 21170TIP3 OH234408 4.246 6.936 1.997 -0.2000 -0.6247 -0.1025 21170TIP3 H134409 4.338 6.932 1.971 0.3473 -2.1178 1.8035 21170TIP3 H234410 4.221 7.027 1.983 1.0663 -0.5254 -2.1424 21171TIP3 OH234411 2.000 1.448 3.109 0.2322 0.1535 -0.2866 21171TIP3 H134412 2.050 1.505 3.166 -1.4883 1.8980 -0.4176 21171TIP3 H234413 1.968 1.378 3.167 -0.0944 0.9618 0.5224 21172TIP3 OH234414 2.276 10.837 4.093 0.0237 -0.6164 1.0479 21172TIP3 H134415 2.345 10.804 4.035 -0.8403 0.4881 -0.7159 21172TIP3 H234416 2.221 10.760 4.110 0.0978 -0.8953 0.0882 21173TIP3 OH234417 10.010 5.529 1.986 0.2638 -0.4040 -0.5698 21173TIP3 H134418 10.062 5.599 2.025 -1.3570 0.5771 -0.0442 21173TIP3 H234419 10.030 5.534 1.892 1.2761 -0.2072 -0.3521 21174TIP3 OH234420 10.622 9.847 1.775 -0.5298 0.2067 -0.1996 21174TIP3 H134421 10.550 9.798 1.736 -0.4500 -1.1619 1.2673 21174TIP3 H234422 10.656 9.900 1.703 -2.6813 0.5615 -1.0533 21175TIP3 OH234423 4.768 3.238 2.095 -0.3250 0.4204 0.7140 21175TIP3 H134424 4.794 3.329 2.113 -1.5548 1.1494 -0.9553 21175TIP3 H234425 4.764 3.197 2.182 -1.6773 2.5009 1.7159 21176TIP3 OH234426 10.887 9.002 15.451 0.1836 -0.4519 -0.8819 21176TIP3 H134427 10.859 8.916 0.021 -0.1229 -0.0748 -0.0837 21176TIP3 H234428 10.909 9.050 0.070 -0.2239 0.4135 -1.2792 21177TIP3 OH234429 5.559 0.484 12.510 -0.4811 0.4827 0.1156 21177TIP3 H134430 5.531 0.417 12.572 0.1968 -1.2029 -1.3038 21177TIP3 H234431 5.495 0.554 12.520 -0.8741 -0.0959 2.0877 21178TIP3 OH234432 9.257 9.056 11.882 0.3560 0.2458 0.3244 21178TIP3 H134433 9.288 9.119 11.817 -0.4004 0.7277 0.4152 21178TIP3 H234434 9.286 8.971 11.849 -1.1747 0.3160 -1.3859 21179TIP3 OH234435 9.005 7.117 14.441 0.4746 0.2449 -0.4173 21179TIP3 H134436 8.956 7.139 14.362 -0.0488 -0.6533 -0.3556 21179TIP3 H234437 9.088 7.163 14.431 0.4377 0.0943 -1.5238 21180TIP3 OH234438 5.329 11.975 15.136 -0.0258 0.2052 -0.1760 21180TIP3 H134439 5.399 12.040 15.139 -0.4475 0.6316 0.5537 21180TIP3 H234440 5.326 11.938 15.224 1.0019 -1.6749 -0.8685 21181TIP3 OH234441 7.472 8.780 11.447 0.1403 0.0905 -0.1647 21181TIP3 H134442 7.491 8.866 11.411 0.9282 1.0316 2.2658 21181TIP3 H234443 7.378 8.782 11.468 0.0819 0.2094 -0.4346 21182TIP3 OH234444 3.895 8.454 13.334 -0.0608 0.2138 -0.2314 21182TIP3 H134445 3.972 8.449 13.277 -0.1637 1.2630 -0.4824 21182TIP3 H234446 3.922 8.410 13.415 0.2553 -0.8357 -0.8891 21183TIP3 OH234447 4.515 10.473 14.616 -0.4780 -0.7083 -0.6975 21183TIP3 H134448 4.559 10.507 14.538 0.8437 -0.7523 0.0039 21183TIP3 H234449 4.555 10.388 14.632 -0.9002 -0.8039 -0.1067 21184TIP3 OH234450 0.417 10.213 12.798 -0.1926 -0.2966 0.5166 21184TIP3 H134451 0.416 10.250 12.709 -0.2122 1.1880 1.1152 21184TIP3 H234452 0.439 10.120 12.785 2.8091 0.5002 -0.8192 21185TIP3 OH234453 7.339 6.914 11.209 0.0578 -0.0648 -0.0772 21185TIP3 H134454 7.407 6.851 11.236 -0.8842 -1.0465 0.0794 21185TIP3 H234455 7.318 6.889 11.119 1.2381 1.4602 -0.8218 21186TIP3 OH234456 6.713 9.793 10.487 -0.4019 -0.2600 0.0361 21186TIP3 H134457 6.646 9.762 10.426 -0.3545 -1.3960 0.5272 21186TIP3 H234458 6.742 9.714 10.533 -1.2582 0.6912 2.3672 21187TIP3 OH234459 2.052 8.007 3.367 0.2990 0.4069 -0.1105 21187TIP3 H134460 2.047 8.082 3.307 3.4050 1.8284 1.1386 21187TIP3 H234461 2.122 7.953 3.331 -0.3231 -0.6674 0.2681 21188TIP3 OH234462 8.384 5.384 11.789 0.1507 0.2539 0.5984 21188TIP3 H134463 8.443 5.344 11.725 0.3078 -0.4970 1.1966 21188TIP3 H234464 8.323 5.436 11.737 2.2026 2.2443 0.0234 21189TIP3 OH234465 8.755 8.587 0.888 0.2447 -0.4650 0.4226 21189TIP3 H134466 8.737 8.611 0.797 0.0551 -0.6631 0.4060 21189TIP3 H234467 8.833 8.637 0.912 0.0903 -0.1489 0.2611 21190TIP3 OH234468 0.997 7.959 10.171 0.0092 -0.3653 -0.5228 21190TIP3 H134469 0.926 8.021 10.156 0.3589 0.2871 0.3817 21190TIP3 H234470 1.034 7.985 10.256 1.2493 -0.7641 -0.9125 21191TIP3 OH234471 11.961 1.960 1.320 0.5224 0.1741 0.6632 21191TIP3 H134472 12.051 1.946 1.347 -0.3090 -0.6402 3.3284 21191TIP3 H234473 11.951 2.055 1.315 1.5012 0.2633 0.3182 21192TIP3 OH234474 9.966 1.824 3.262 -0.3109 -0.3251 0.7089 21192TIP3 H134475 9.976 1.822 3.357 -0.7871 -0.6091 0.7559 21192TIP3 H234476 10.018 1.749 3.231 1.0479 0.6085 0.6158 21193TIP3 OH234477 9.180 6.844 0.311 0.3506 0.0838 -0.6669 21193TIP3 H134478 9.155 6.930 0.345 -2.2232 -0.9462 0.3814 21193TIP3 H234479 9.202 6.859 0.220 -2.1229 1.6258 -1.1141 21194TIP3 OH234480 9.557 7.501 0.166 0.2186 0.0295 -0.6429 21194TIP3 H134481 9.467 7.470 0.176 0.6469 -1.1257 -0.2217 21194TIP3 H234482 9.612 7.427 0.194 1.2937 0.9376 -0.2567 21195TIP3 OH234483 5.399 9.260 13.296 -0.2081 -0.0638 0.2005 21195TIP3 H134484 5.389 9.183 13.240 -2.4129 1.2061 -1.3354 21195TIP3 H234485 5.332 9.248 13.364 -0.1704 0.2260 0.2892 21196TIP3 OH234486 9.979 11.349 2.859 -0.1118 0.2680 0.0680 21196TIP3 H134487 10.021 11.388 2.783 -0.7106 0.9013 0.0600 21196TIP3 H234488 9.898 11.312 2.825 -0.3365 0.4729 0.3818 21197TIP3 OH234489 4.599 2.605 3.915 0.0498 -0.1156 -0.4606 21197TIP3 H134490 4.648 2.526 3.894 -3.2918 -2.1833 -1.2597 21197TIP3 H234491 4.593 2.653 3.832 1.5799 0.7337 -0.1067 21198TIP3 OH234492 0.897 1.875 5.640 0.1525 0.0934 0.1178 21198TIP3 H134493 0.902 1.783 5.667 0.7642 -0.0641 -0.5112 21198TIP3 H234494 0.928 1.875 5.549 -1.0182 0.7398 -0.2983 21199TIP3 OH234495 7.157 3.916 0.410 -0.0808 -0.1157 0.5278 21199TIP3 H134496 7.184 3.826 0.389 1.0022 0.4520 -0.6534 21199TIP3 H234497 7.203 3.937 0.490 -0.4405 -0.6473 0.8828 21200TIP3 OH234498 2.638 0.436 2.425 -0.1962 0.3153 -0.3515 21200TIP3 H134499 2.696 0.473 2.491 0.6677 1.1910 -1.5552 21200TIP3 H234500 2.681 0.355 2.398 -0.1760 0.3182 -0.3280 21201TIP3 OH234501 5.908 10.799 12.537 -0.2004 0.1238 -0.5988 21201TIP3 H134502 5.892 10.728 12.475 -0.9536 1.2229 -1.7168 21201TIP3 H234503 6.001 10.819 12.528 -0.0687 -0.4626 -0.5590 21202TIP3 OH234504 6.715 7.965 12.749 -0.0175 -0.2243 0.1679 21202TIP3 H134505 6.734 8.055 12.724 0.3233 -0.2129 0.4592 21202TIP3 H234506 6.727 7.915 12.668 2.6768 -0.4181 0.5730 21203TIP3 OH234507 8.295 0.256 10.310 0.3840 0.5153 -0.0506 21203TIP3 H134508 8.205 0.239 10.284 0.0611 -0.9799 1.8469 21203TIP3 H234509 8.307 0.350 10.293 -1.5310 0.7553 -0.3149 21204TIP3 OH234510 10.452 6.927 14.333 -0.1093 -0.2478 -0.0924 21204TIP3 H134511 10.410 6.844 14.312 -0.5048 -0.0615 -0.0577 21204TIP3 H234512 10.411 6.991 14.274 -1.6185 0.3760 1.5299 21205TIP3 OH234513 4.307 0.424 5.789 0.5310 -0.1293 -0.0233 21205TIP3 H134514 4.328 0.331 5.800 -2.3231 -1.3585 -3.2894 21205TIP3 H234515 4.263 0.448 5.871 0.7040 -1.8535 0.6201 21206TIP3 OH234516 0.028 5.642 10.117 0.0473 -0.0672 0.4916 21206TIP3 H134517 12.082 5.682 10.170 -0.1157 -0.1387 0.3308 21206TIP3 H234518 12.109 5.619 10.035 1.4238 5.0282 -2.0263 21207TIP3 OH234519 3.350 6.916 11.500 0.1048 -0.2328 -0.3009 21207TIP3 H134520 3.314 6.994 11.541 0.5258 0.0276 -0.4122 21207TIP3 H234521 3.277 6.878 11.452 -0.6887 -1.1659 1.5596 21208TIP3 OH234522 4.180 9.634 1.466 0.3651 -0.6689 -0.6113 21208TIP3 H134523 4.133 9.592 1.394 -0.6029 -0.1546 -0.2936 21208TIP3 H234524 4.257 9.673 1.425 1.0105 -2.2788 -1.0000 21209TIP3 OH234525 3.950 1.758 13.039 -0.0229 0.0915 -0.3645 21209TIP3 H134526 3.949 1.723 12.950 1.0472 0.9450 -0.7378 21209TIP3 H234527 3.887 1.831 13.036 -0.0395 0.0759 -0.4011 21210TIP3 OH234528 1.983 2.826 4.182 -0.6629 -0.0763 -0.3054 21210TIP3 H134529 2.022 2.903 4.141 -0.8683 -0.9096 -2.1510 21210TIP3 H234530 2.053 2.790 4.236 0.4226 -0.2269 -1.7431 21211TIP3 OH234531 4.679 10.695 12.245 0.3476 -0.5948 -0.2076 21211TIP3 H134532 4.610 10.637 12.212 1.2408 -1.0674 -1.3070 21211TIP3 H234533 4.711 10.742 12.168 0.7668 0.1528 0.4049 21212TIP3 OH234534 8.488 9.681 12.655 -0.3149 0.0920 -0.0655 21212TIP3 H134535 8.419 9.716 12.711 -0.7307 -0.7099 -0.0573 21212TIP3 H234536 8.450 9.601 12.618 0.2730 0.1471 -0.7978 21213TIP3 OH234537 9.845 2.398 3.304 -0.0069 0.2523 -0.2581 21213TIP3 H134538 9.935 2.379 3.332 0.5958 -0.7794 -2.6290 21213TIP3 H234539 9.796 2.318 3.325 -0.5941 1.0828 1.7036 21214TIP3 OH234540 8.636 3.928 12.109 -1.1110 0.0894 0.0089 21214TIP3 H134541 8.711 3.980 12.082 -1.7216 0.6509 -0.6598 21214TIP3 H234542 8.643 3.846 12.059 -0.4341 -0.2681 0.6695 21215TIP3 OH234543 8.172 4.647 4.459 -0.1601 -0.0491 -0.2784 21215TIP3 H134544 8.172 4.635 4.364 -1.0323 1.3171 -0.4854 21215TIP3 H234545 8.227 4.576 4.492 0.9125 -0.0212 -1.8652 21216TIP3 OH234546 0.118 8.998 2.812 -0.0456 0.3433 -0.3942 21216TIP3 H134547 0.073 9.011 2.729 -0.0864 -0.0222 -0.4341 21216TIP3 H234548 0.104 8.905 2.832 -1.1159 0.6992 0.6451 21217TIP3 OH234549 10.474 6.167 14.850 0.2565 -0.7922 0.1003 21217TIP3 H134550 10.552 6.128 14.811 -0.3226 -1.9896 0.1053 21217TIP3 H234551 10.505 6.208 14.931 1.2531 0.6773 -0.9595 21218TIP3 OH234552 8.657 8.007 4.010 -0.2123 -0.0867 0.0716 21218TIP3 H134553 8.747 7.974 4.000 0.6082 1.6134 1.4212 21218TIP3 H234554 8.610 7.970 3.935 1.7545 -0.5502 -1.0025 21219TIP3 OH234555 10.785 2.770 4.181 -0.5315 0.1038 -0.0570 21219TIP3 H134556 10.813 2.820 4.257 1.5266 -0.4178 -0.3953 21219TIP3 H234557 10.763 2.683 4.216 -0.3602 0.1025 0.0481 21220TIP3 OH234558 6.419 11.524 1.672 0.5805 0.4735 -0.2298 21220TIP3 H134559 6.509 11.543 1.699 -0.9206 2.6422 4.0007 21220TIP3 H234560 6.389 11.605 1.630 -0.2515 0.8583 1.0700 21221TIP3 OH234561 10.563 0.094 11.479 0.4040 0.0689 0.1469 21221TIP3 H134562 10.483 0.070 11.524 0.0634 -0.7038 -0.8523 21221TIP3 H234563 10.535 0.118 11.390 1.2236 0.1890 -0.0889 21222TIP3 OH234564 4.481 0.651 14.797 0.0543 -0.8854 0.4841 21222TIP3 H134565 4.452 0.613 14.714 0.9035 -0.2289 -0.1206 21222TIP3 H234566 4.519 0.735 14.774 -1.9728 0.4870 1.8180 21223TIP3 OH234567 11.628 6.305 12.295 -0.0558 0.5608 0.5859 21223TIP3 H134568 11.716 6.269 12.310 0.5247 1.3283 -0.7448 21223TIP3 H234569 11.582 6.235 12.248 1.0523 1.3977 -1.9513 21224TIP3 OH234570 2.931 5.275 1.888 0.0405 -0.8974 0.0339 21224TIP3 H134571 3.016 5.231 1.892 0.1079 -0.7102 2.3517 21224TIP3 H234572 2.871 5.217 1.935 -0.9855 -0.7314 -1.0305 21225TIP3 OH234573 6.411 3.593 13.728 -0.2727 -0.0677 -0.5937 21225TIP3 H134574 6.398 3.649 13.805 -0.3705 0.3509 -0.9073 21225TIP3 H234575 6.455 3.516 13.761 -3.3420 -1.5134 0.5037 21226TIP3 OH234576 6.842 9.512 10.253 -0.0569 -0.1562 -0.3945 21226TIP3 H134577 6.819 9.436 10.199 0.5216 -1.1556 0.7201 21226TIP3 H234578 6.841 9.586 10.192 -0.5364 -1.0695 -1.5273 21227TIP3 OH234579 4.841 7.827 12.016 -0.5724 -0.1289 0.4398 21227TIP3 H134580 4.807 7.891 11.954 0.4670 -0.4191 -0.4504 21227TIP3 H234581 4.936 7.836 12.011 -0.4586 -0.6073 1.5158 21228TIP3 OH234582 0.739 1.239 14.854 0.1108 0.3572 0.2793 21228TIP3 H134583 0.647 1.226 14.875 -0.2574 0.7166 -0.9972 21228TIP3 H234584 0.763 1.161 14.802 0.4657 0.3723 0.4131 21229TIP3 OH234585 4.639 2.554 14.749 -0.5853 -0.2194 0.1628 21229TIP3 H134586 4.632 2.615 14.823 1.3582 1.2702 -0.7694 21229TIP3 H234587 4.559 2.502 14.753 -2.0320 1.9091 1.4715 21230TIP3 OH234588 7.688 7.979 11.634 -0.6865 -0.7361 0.1876 21230TIP3 H134589 7.674 7.999 11.542 0.7196 0.0365 0.1183 21230TIP3 H234590 7.645 8.051 11.681 0.9673 0.4175 0.0298 21231TIP3 OH234591 4.344 9.449 13.462 0.4394 -0.7809 -0.0069 21231TIP3 H134592 4.435 9.423 13.480 -0.4169 -1.9772 3.3439 21231TIP3 H234593 4.351 9.509 13.388 4.0436 -0.2049 0.5931 21232TIP3 OH234594 7.018 5.423 0.352 -0.1182 0.4140 -0.0861 21232TIP3 H134595 7.105 5.452 0.378 0.1941 -0.3278 -0.2840 21232TIP3 H234596 6.967 5.424 0.432 0.0103 1.0360 -0.0025 21233TIP3 OH234597 9.329 0.668 1.100 0.0287 0.1464 -0.0088 21233TIP3 H134598 9.235 0.654 1.090 0.1291 -0.1079 -0.6591 21233TIP3 H234599 9.350 0.735 1.034 0.1952 0.6700 0.5664 21234TIP3 OH234600 11.757 0.688 2.516 -1.3110 0.7165 0.7884 21234TIP3 H134601 11.741 0.603 2.557 -3.2840 0.7375 0.1789 21234TIP3 H234602 11.766 0.669 2.423 2.7916 0.7144 1.0220 21235TIP3 OH234603 0.169 3.463 10.710 0.5379 0.3915 -0.0132 21235TIP3 H134604 0.168 3.490 10.802 1.2820 0.0383 0.1047 21235TIP3 H234605 0.138 3.373 10.711 -0.8365 0.8330 -0.2810 21236TIP3 OH234606 0.586 2.508 14.616 0.1659 0.6069 0.4899 21236TIP3 H134607 0.537 2.587 14.637 -0.4125 -0.0652 1.7788 21236TIP3 H234608 0.582 2.501 14.521 -1.4180 1.0881 0.5014 21237TIP3 OH234609 6.283 3.338 14.932 -0.0554 0.2790 -0.0870 21237TIP3 H134610 6.201 3.315 14.976 0.1955 0.7511 0.6416 21237TIP3 H234611 6.268 3.424 14.894 0.3922 0.7667 0.8219 21238TIP3 OH234612 2.227 10.285 3.206 -0.1759 0.3980 0.0273 21238TIP3 H134613 2.227 10.378 3.226 -1.2402 0.4857 -0.2613 21238TIP3 H234614 2.143 10.271 3.161 -0.6250 -0.9299 1.2035 21239TIP3 OH234615 8.018 8.245 0.147 -0.7375 -0.0334 0.2008 21239TIP3 H134616 8.019 8.219 0.055 1.4805 -0.9308 0.4140 21239TIP3 H234617 7.925 8.258 0.168 -1.2693 0.7596 -2.2836 21240TIP3 OH234618 1.287 7.136 13.825 -0.3392 -0.4711 -0.8146 21240TIP3 H134619 1.343 7.197 13.872 -2.0014 2.4674 -2.3091 21240TIP3 H234620 1.338 7.110 13.748 -0.0063 -0.0352 -0.7435 21241TIP3 OH234621 8.435 8.949 14.885 0.0926 -0.1331 0.1903 21241TIP3 H134622 8.380 8.877 14.852 0.0839 1.0379 -2.6394 21241TIP3 H234623 8.523 8.927 14.857 0.0854 0.9405 -0.7404 21242TIP3 OH234624 6.872 0.060 2.868 -0.0863 -0.3230 -0.0763 21242TIP3 H134625 6.882 0.147 2.828 1.0764 -1.0391 -1.4694 21242TIP3 H234626 6.951 0.050 2.921 -0.4746 -0.3291 0.5045 21243TIP3 OH234627 2.386 0.038 14.431 0.0610 0.1298 -0.7571 21243TIP3 H134628 2.430 0.096 14.369 -1.4613 -0.2416 -2.2687 21243TIP3 H234629 2.317 12.119 14.379 0.4265 -2.2158 0.5548 21244TIP3 OH234630 6.090 4.469 12.933 0.0813 -0.1806 0.0841 21244TIP3 H134631 6.099 4.532 12.861 0.5371 -0.1428 0.1708 21244TIP3 H234632 6.174 4.423 12.936 0.8807 1.2485 1.9269 21245TIP3 OH234633 3.642 1.623 13.477 0.2618 0.2802 0.1267 21245TIP3 H134634 3.594 1.540 13.473 -1.1417 1.0579 -0.0713 21245TIP3 H234635 3.613 1.671 13.399 -0.8836 1.9255 1.4824 21246TIP3 OH234636 11.706 2.646 5.263 -0.0516 -0.0176 0.2584 21246TIP3 H134637 11.693 2.724 5.209 -0.3708 -0.4940 -0.3553 21246TIP3 H234638 11.684 2.675 5.352 -0.4291 0.5220 -0.0062 21247TIP3 OH234639 11.524 5.547 1.908 0.1614 0.2497 -0.3181 21247TIP3 H134640 11.432 5.566 1.892 0.2464 0.2083 -0.8894 21247TIP3 H234641 11.560 5.525 1.822 0.2057 -1.8848 0.1691 21248TIP3 OH234642 9.238 3.585 14.515 -0.2278 0.3416 -0.4462 21248TIP3 H134643 9.316 3.631 14.486 1.2983 -1.7001 0.1563 21248TIP3 H234644 9.215 3.626 14.598 -0.0108 1.1838 -0.7929 21249TIP3 OH234645 5.767 10.085 10.326 -0.3368 0.5908 0.4857 21249TIP3 H134646 5.843 10.110 10.274 -2.1143 -0.5327 -2.9259 21249TIP3 H234647 5.798 10.012 10.380 1.4875 1.5550 0.8484 21250TIP3 OH234648 3.792 9.968 5.152 -0.0275 -0.4020 0.2084 21250TIP3 H134649 3.724 9.923 5.202 1.0422 -0.3513 1.7573 21250TIP3 H234650 3.760 9.965 5.062 -1.2862 -1.8367 0.6507 21251TIP3 OH234651 3.119 2.099 15.384 -0.5069 0.3989 0.2660 21251TIP3 H134652 3.054 2.158 15.345 -0.9562 -0.3168 -0.0944 21251TIP3 H234653 3.181 2.157 15.427 -0.1746 1.2250 -1.2476 21252TIP3 OH234654 1.642 5.383 14.693 0.3028 -0.0794 -0.0849 21252TIP3 H134655 1.703 5.455 14.678 1.8968 -1.4033 -0.2858 21252TIP3 H234656 1.677 5.311 14.640 -0.7375 -1.2709 0.7825 21253TIP3 OH234657 10.013 10.525 9.743 -0.0938 -0.4879 0.4567 21253TIP3 H134658 10.054 10.598 9.696 -0.5763 0.5096 1.5073 21253TIP3 H234659 10.083 10.489 9.797 0.2777 -1.1590 -0.4569 21254TIP3 OH234660 3.134 10.258 1.309 0.3740 -0.1808 0.5402 21254TIP3 H134661 3.154 10.187 1.371 0.3621 -0.6274 0.0417 21254TIP3 H234662 3.213 10.266 1.256 -0.0871 -0.7082 -0.2442 21255TIP3 OH234663 4.926 11.547 15.159 -0.1863 0.1403 0.5516 21255TIP3 H134664 4.874 11.621 15.190 -0.8852 -0.1200 0.0111 21255TIP3 H234665 5.006 11.551 15.212 -0.3890 1.0369 0.8110 21256TIP3 OH234666 3.818 9.239 2.307 -0.1653 0.2893 0.3441 21256TIP3 H134667 3.818 9.295 2.230 -0.9073 0.2450 0.3044 21256TIP3 H234668 3.830 9.299 2.381 -0.6344 0.4661 0.2779 21257TIP3 OH234669 6.779 2.566 9.285 -0.0120 0.1875 0.0231 21257TIP3 H134670 6.873 2.583 9.279 -0.1643 0.7880 -0.7819 21257TIP3 H234671 6.745 2.586 9.198 -0.9532 0.3963 0.4217 21258TIP3 OH234672 6.821 7.842 12.140 -0.3194 -0.0263 -0.5595 21258TIP3 H134673 6.886 7.912 12.128 0.1782 -0.5260 -0.8549 21258TIP3 H234674 6.870 7.762 12.124 -0.7767 -0.4733 0.2458 21259TIP3 OH234675 10.840 4.200 3.133 0.5720 -0.4238 -0.1770 21259TIP3 H134676 10.829 4.109 3.162 1.5715 -0.7523 -0.7613 21259TIP3 H234677 10.925 4.200 3.089 0.7983 0.9078 0.2304 21260TIP3 OH234678 0.114 5.946 2.371 -0.4208 -0.0667 0.0017 21260TIP3 H134679 0.207 5.927 2.381 -0.3918 -0.5855 -1.1106 21260TIP3 H234680 0.111 6.010 2.300 -1.0402 -1.6761 -1.4900 21261TIP3 OH234681 9.550 7.907 11.553 0.2984 0.1580 -0.1433 21261TIP3 H134682 9.568 7.818 11.523 1.1190 0.4491 -0.5531 21261TIP3 H234683 9.625 7.958 11.522 -0.5712 1.1647 -0.6517 21262TIP3 OH234684 11.957 7.911 3.462 0.5913 -0.5849 0.0420 21262TIP3 H134685 12.017 7.853 3.508 1.5494 0.6778 0.4310 21262TIP3 H234686 11.907 7.853 3.405 1.5457 -1.7833 0.3822 21263TIP3 OH234687 4.657 7.061 10.419 -0.5863 -0.1732 0.5386 21263TIP3 H134688 4.673 7.011 10.339 -3.1810 -0.7805 0.3343 21263TIP3 H234689 4.732 7.039 10.475 -1.0784 -3.5469 0.0742 21264TIP3 OH234690 9.769 4.425 0.677 -0.3162 0.3923 0.5332 21264TIP3 H134691 9.834 4.365 0.640 -0.0167 2.3517 -2.4248 21264TIP3 H234692 9.805 4.449 0.762 0.6834 -1.7759 0.7996 21265TIP3 OH234693 10.152 5.522 11.362 -0.4069 0.3161 -0.4208 21265TIP3 H134694 10.203 5.467 11.421 1.1217 2.6047 0.5318 21265TIP3 H234695 10.064 5.521 11.398 -0.1251 -0.5317 0.2702 21266TIP3 OH234696 9.375 9.486 11.031 0.7191 -0.2275 0.1821 21266TIP3 H134697 9.403 9.557 11.088 -0.2470 0.1125 0.2555 21266TIP3 H234698 9.451 9.468 10.976 1.2344 0.3165 0.7011 21267TIP3 OH234699 0.208 2.270 0.485 -0.4928 0.1348 1.0771 21267TIP3 H134700 0.125 2.280 0.532 -0.9453 -0.9411 0.5449 21267TIP3 H234701 0.271 2.320 0.537 -0.5835 -2.3333 3.8428 21268TIP3 OH234702 3.432 7.264 5.238 -0.1597 -0.0552 -0.2668 21268TIP3 H134703 3.374 7.335 5.211 -0.1389 -0.6232 -1.9223 21268TIP3 H234704 3.402 7.188 5.188 0.4828 -0.9709 0.6795 21269TIP3 OH234705 6.723 10.406 3.150 -0.2064 0.2079 1.1872 21269TIP3 H134706 6.781 10.335 3.124 0.9137 1.0327 1.3260 21269TIP3 H234707 6.776 10.485 3.139 -2.5760 1.5190 -2.8033 21270TIP3 OH234708 8.480 6.378 5.525 0.3979 -0.0015 0.9312 21270TIP3 H134709 8.535 6.343 5.594 1.7087 -1.0918 -0.5982 21270TIP3 H234710 8.529 6.452 5.490 0.7628 -0.7286 -0.1694 21271TIP3 OH234711 4.730 2.672 4.141 0.2842 -0.4050 0.4853 21271TIP3 H134712 4.820 2.687 4.112 -0.2070 0.8499 -0.4863 21271TIP3 H234713 4.692 2.615 4.075 -0.2217 0.7653 -0.2727 21272TIP3 OH234714 5.614 6.655 5.063 -0.0347 0.6262 -0.5777 21272TIP3 H134715 5.704 6.671 5.037 0.4043 2.0332 1.5452 21272TIP3 H234716 5.612 6.563 5.090 0.5342 0.3603 -1.4189 21273TIP3 OH234717 5.634 1.029 11.370 -0.2787 -0.0549 0.3233 21273TIP3 H134718 5.557 0.977 11.347 -0.6882 1.0018 -0.8403 21273TIP3 H234719 5.707 0.982 11.330 -0.6551 0.2746 -0.8036 21274TIP3 OH234720 3.033 0.889 4.093 0.1798 -0.6009 0.0431 21274TIP3 H134721 3.033 0.842 4.177 0.3089 -1.1498 -0.2615 21274TIP3 H234722 3.069 0.976 4.115 1.2606 -1.1082 0.3648 21275TIP3 OH234723 9.537 9.911 0.926 0.1082 0.6313 0.3521 21275TIP3 H134724 9.442 9.906 0.934 0.1876 0.2251 1.1160 21275TIP3 H234725 9.554 9.896 0.833 -0.4492 -1.6361 0.5667 21276TIP3 OH234726 3.723 8.701 12.638 0.0618 -0.3200 -0.1764 21276TIP3 H134727 3.726 8.642 12.713 0.7526 -0.7422 -0.5336 21276TIP3 H234728 3.696 8.646 12.565 0.8685 -0.2416 -0.5450 21277TIP3 OH234729 8.094 8.683 10.843 0.5173 0.3555 0.4256 21277TIP3 H134730 8.051 8.608 10.800 -0.1659 1.1334 -0.2861 21277TIP3 H234731 8.071 8.758 10.788 -1.2107 1.5815 2.6793 21278TIP3 OH234732 3.397 6.101 12.855 -0.3320 0.4971 -0.0439 21278TIP3 H134733 3.336 6.114 12.782 -0.4112 0.2202 -0.0282 21278TIP3 H234734 3.468 6.163 12.839 -0.4109 0.5238 -0.2895 21279TIP3 OH234735 7.704 9.900 3.999 0.5064 -0.0853 -0.1243 21279TIP3 H134736 7.642 9.935 4.063 1.5396 -0.4420 1.1141 21279TIP3 H234737 7.650 9.852 3.937 -0.6318 1.1399 -0.1267 21280TIP3 OH234738 7.780 1.109 10.904 -0.0386 -0.3563 -0.1476 21280TIP3 H134739 7.789 1.100 10.809 -0.3431 -1.2395 -0.1023 21280TIP3 H234740 7.813 1.197 10.923 2.3898 -1.0559 -0.7675 21281TIP3 OH234741 1.086 4.883 10.912 0.0103 0.9071 0.4353 21281TIP3 H134742 1.019 4.815 10.918 2.2136 -1.5652 -0.8943 21281TIP3 H234743 1.038 4.965 10.922 -2.9332 -0.7723 1.1908 21282TIP3 OH234744 7.428 1.403 2.386 -0.1862 0.0157 0.1702 21282TIP3 H134745 7.350 1.457 2.403 -0.0324 0.1725 0.3881 21282TIP3 H234746 7.482 1.456 2.328 0.1863 0.3023 0.7723 21283TIP3 OH234747 2.453 10.872 4.919 -0.2354 0.8325 -0.2570 21283TIP3 H134748 2.398 10.807 4.962 -0.7764 1.7735 0.5132 21283TIP3 H234749 2.490 10.826 4.843 0.2304 -0.6796 0.8327 21284TIP3 OH234750 7.755 8.547 0.406 0.5931 0.4088 0.0319 21284TIP3 H134751 7.686 8.556 0.472 1.1711 -2.2964 1.1487 21284TIP3 H234752 7.823 8.608 0.433 -0.3684 1.4065 0.2624 21285TIP3 OH234753 2.171 10.006 13.456 -0.4501 -0.5838 0.1305 21285TIP3 H134754 2.216 9.947 13.517 -0.5746 -0.1458 0.6462 21285TIP3 H234755 2.130 9.947 13.393 -1.0235 -1.0891 0.9519 21286TIP3 OH234756 6.468 0.510 4.209 0.3008 -0.3734 -0.1802 21286TIP3 H134757 6.382 0.478 4.182 0.5200 0.3410 -1.8037 21286TIP3 H234758 6.519 0.516 4.128 0.9500 2.0229 0.3251 21287TIP3 OH234759 1.783 1.543 11.781 0.0024 -0.2146 -0.6781 21287TIP3 H134760 1.780 1.477 11.711 0.8256 -0.1681 -0.7618 21287TIP3 H234761 1.865 1.526 11.827 0.5292 1.1332 -1.0780 21288TIP3 OH234762 2.436 3.982 0.933 -0.4916 0.0817 0.2991 21288TIP3 H134763 2.433 4.030 0.850 -1.5399 -1.3418 -0.5377 21288TIP3 H234764 2.481 3.900 0.910 -1.9082 -0.8629 0.8268 21289TIP3 OH234765 3.759 3.796 11.313 0.7227 0.3837 -0.2306 21289TIP3 H134766 3.809 3.752 11.381 0.8504 0.9274 0.0371 21289TIP3 H234767 3.825 3.845 11.263 0.6903 -0.3662 -1.0354 21290TIP3 OH234768 10.656 9.382 14.786 0.9464 -0.6398 0.0226 21290TIP3 H134769 10.726 9.320 14.765 1.6300 0.4009 -0.8842 21290TIP3 H234770 10.701 9.457 14.825 0.1885 -0.4912 0.6267 21291TIP3 OH234771 11.385 4.509 1.689 -0.7388 -0.1120 -0.0707 21291TIP3 H134772 11.299 4.552 1.687 -0.9014 -0.4636 -2.0918 21291TIP3 H234773 11.375 4.433 1.632 0.3188 -1.4058 1.3828 21292TIP3 OH234774 1.597 1.888 12.883 -0.0366 -0.1903 -0.5542 21292TIP3 H134775 1.511 1.929 12.896 0.4557 0.6782 0.0880 21292TIP3 H234776 1.654 1.961 12.858 0.6060 -0.6911 -0.5644 21293TIP3 OH234777 3.667 6.521 4.339 -0.3620 -0.2479 0.5753 21293TIP3 H134778 3.637 6.604 4.302 3.0825 0.5892 -0.6861 21293TIP3 H234779 3.662 6.459 4.267 3.4855 0.6625 -0.7091 21294TIP3 OH234780 9.697 5.127 2.148 -0.3759 0.0915 -0.0418 21294TIP3 H134781 9.781 5.118 2.102 -1.1311 1.0853 -1.7306 21294TIP3 H234782 9.636 5.076 2.095 -0.8263 -0.7579 1.2688 21295TIP3 OH234783 5.329 8.728 11.763 0.3043 -0.2538 0.2564 21295TIP3 H134784 5.271 8.699 11.693 0.2669 -1.0540 0.6135 21295TIP3 H234785 5.279 8.794 11.811 -0.0579 -0.4549 0.1550 21296TIP3 OH234786 8.309 0.921 1.774 0.4887 0.5681 -0.0663 21296TIP3 H134787 8.327 0.852 1.711 0.6906 -0.0358 0.6433 21296TIP3 H234788 8.352 0.892 1.855 -1.4790 0.3169 0.9507 21297TIP3 OH234789 6.507 8.622 14.441 0.1866 0.7273 0.3813 21297TIP3 H134790 6.488 8.711 14.410 -1.3997 0.0419 -0.8152 21297TIP3 H234791 6.428 8.596 14.488 0.8161 0.1149 1.1195 21298TIP3 OH234792 0.502 2.669 2.907 -0.1173 -0.1303 0.1369 21298TIP3 H134793 0.552 2.749 2.925 1.2068 -0.6240 -1.1119 21298TIP3 H234794 0.443 2.661 2.981 1.0176 1.0104 1.2296 21299TIP3 OH234795 6.755 0.265 11.747 -0.3415 0.0145 -0.5831 21299TIP3 H134796 6.848 0.279 11.727 -0.3389 -0.2433 -0.7613 21299TIP3 H234797 6.717 0.352 11.745 -0.0524 0.1516 -0.2565 21300TIP3 OH234798 1.009 4.603 3.842 0.1472 0.3968 0.0600 21300TIP3 H134799 1.079 4.669 3.846 0.5918 -0.1418 1.7214 21300TIP3 H234800 1.050 4.527 3.801 0.5373 0.1103 0.9571 21301TIP3 OH234801 0.890 4.487 6.506 0.0775 0.3613 -0.5902 21301TIP3 H134802 0.937 4.423 6.453 -1.2964 0.1018 -1.5501 21301TIP3 H234803 0.820 4.437 6.547 -1.7135 1.3829 -2.2369 21302TIP3 OH234804 4.645 0.803 14.332 0.2291 0.3123 0.2021 21302TIP3 H134805 4.681 0.773 14.249 2.1140 2.1535 0.2788 21302TIP3 H234806 4.589 0.730 14.362 -1.4146 0.0112 -3.1368 21303TIP3 OH234807 5.986 11.440 2.815 0.3991 0.5744 0.0945 21303TIP3 H134808 6.012 11.426 2.724 -0.3789 -0.0340 -0.0542 21303TIP3 H234809 6.039 11.513 2.845 1.7071 -0.1520 -0.3969 21304TIP3 OH234810 7.758 5.006 14.332 -0.0111 0.2028 0.0769 21304TIP3 H134811 7.814 5.017 14.409 -0.2834 -0.8989 0.4535 21304TIP3 H234812 7.702 5.084 14.331 0.1293 0.3213 0.8841 21305TIP3 OH234813 0.614 7.848 13.286 -0.4325 -0.2708 -0.2103 21305TIP3 H134814 0.549 7.785 13.257 0.2382 -1.9948 1.7625 21305TIP3 H234815 0.677 7.796 13.335 0.4363 1.8816 1.0940 21306TIP3 OH234816 1.731 9.642 12.456 0.3623 -0.0306 0.2477 21306TIP3 H134817 1.826 9.649 12.459 0.4014 -0.5020 0.1904 21306TIP3 H234818 1.708 9.583 12.528 0.1197 0.0307 0.2235 21307TIP3 OH234819 8.140 2.410 4.264 -0.3748 0.2983 0.1718 21307TIP3 H134820 8.208 2.477 4.263 -0.4695 0.4064 0.6998 21307TIP3 H234821 8.187 2.328 4.258 -0.1052 0.3181 1.6475 21308TIP3 OH234822 5.788 8.137 10.896 0.3614 0.2339 -0.4020 21308TIP3 H134823 5.703 8.156 10.936 -0.4324 -2.5058 -0.5277 21308TIP3 H234824 5.802 8.208 10.833 -1.4339 1.1781 0.2023 21309TIP3 OH234825 6.527 3.182 2.185 -0.2754 -0.4078 -0.5901 21309TIP3 H134826 6.620 3.172 2.162 -0.4356 -1.6332 -0.7698 21309TIP3 H234827 6.500 3.094 2.211 -0.8042 0.3598 1.6626 21310TIP3 OH234828 11.774 8.392 1.147 0.2112 -0.2183 0.0164 21310TIP3 H134829 11.709 8.332 1.182 -0.7998 1.1175 0.5406 21310TIP3 H234830 11.744 8.410 1.058 0.4364 -0.4016 -0.0950 21311TIP3 OH234831 5.412 10.670 11.964 0.4972 0.1002 0.0648 21311TIP3 H134832 5.442 10.747 12.012 2.0887 -0.7363 0.4973 21311TIP3 H234833 5.346 10.703 11.903 0.1838 1.5723 1.1616 21312TIP3 OH234834 0.233 3.013 10.155 -0.1139 0.0292 0.0480 21312TIP3 H134835 0.205 2.998 10.244 0.5211 -1.1934 0.0570 21312TIP3 H234836 0.152 3.023 10.105 -0.4659 1.1848 0.8172 21313TIP3 OH234837 7.784 0.192 12.142 -0.1100 -0.3972 -0.0701 21313TIP3 H134838 7.769 0.123 12.078 0.7255 -0.5170 -0.1458 21313TIP3 H234839 7.701 0.239 12.147 -0.3609 -0.7570 -0.7926 21314TIP3 OH234840 1.749 7.793 4.621 -0.1109 -0.4213 0.6249 21314TIP3 H134841 1.714 7.713 4.661 -0.1106 -0.0951 1.3019 21314TIP3 H234842 1.672 7.848 4.605 0.0664 0.4453 2.4444 21315TIP3 OH234843 8.653 10.655 13.070 -0.2211 0.1252 0.0665 21315TIP3 H134844 8.567 10.697 13.070 -0.2536 0.2194 -2.3591 21315TIP3 H234845 8.710 10.716 13.024 0.3326 -1.2951 -1.2567 21316TIP3 OH234846 1.019 7.709 0.900 -0.1642 0.3405 0.2056 21316TIP3 H134847 1.046 7.800 0.885 3.0000 -0.5385 -0.1790 21316TIP3 H234848 1.076 7.658 0.842 -1.3430 -1.9459 0.9548 21317TIP3 OH234849 11.366 7.317 10.364 0.0618 0.2965 -0.1618 21317TIP3 H134850 11.307 7.307 10.290 -3.1672 0.9786 2.1126 21317TIP3 H234851 11.337 7.398 10.407 1.6721 -0.1552 1.9499 21318TIP3 OH234852 5.142 1.530 13.550 0.2381 0.1715 0.0828 21318TIP3 H134853 5.083 1.606 13.551 -0.6134 -0.4486 -0.9935 21318TIP3 H234854 5.170 1.521 13.641 -0.2245 1.3231 0.3634 21319TIP3 OH234855 2.896 10.203 2.943 -0.5515 -0.1957 -0.0491 21319TIP3 H134856 2.985 10.168 2.951 -0.2104 -0.0532 -2.5184 21319TIP3 H234857 2.848 10.162 3.015 1.3681 -0.6703 1.0422 21320TIP3 OH234858 5.087 2.509 11.229 0.3688 -0.0387 -0.2783 21320TIP3 H134859 5.011 2.512 11.287 -0.0554 2.3274 -0.8572 21320TIP3 H234860 5.148 2.449 11.273 -1.6641 -1.7836 0.3413 21321TIP3 OH234861 8.998 6.825 12.981 -0.1453 -0.8338 0.3454 21321TIP3 H134862 9.050 6.763 12.930 0.6595 -0.3415 0.5477 21321TIP3 H234863 9.060 6.895 13.003 -0.4729 -1.0590 2.0523 21322TIP3 OH234864 5.860 5.679 15.244 0.1920 0.3922 -0.2426 21322TIP3 H134865 5.808 5.698 15.166 1.3906 1.2213 -0.8848 21322TIP3 H234866 5.892 5.765 15.273 -0.1477 0.0845 1.1149 21323TIP3 OH234867 11.427 7.797 15.099 -0.0307 -0.6642 -0.3111 21323TIP3 H134868 11.336 7.777 15.120 -0.2913 1.1888 0.5710 21323TIP3 H234869 11.430 7.893 15.101 1.3976 -0.5963 -2.7012 21324TIP3 OH234870 4.686 11.516 15.413 0.4361 -0.1664 -0.0475 21324TIP3 H134871 4.756 11.579 15.400 0.1510 0.2304 0.3186 21324TIP3 H234872 4.611 11.568 15.442 0.2311 -0.6815 0.3770 21325TIP3 OH234873 8.786 8.396 12.096 -0.8733 0.5827 -0.1660 21325TIP3 H134874 8.700 8.432 12.114 -1.1216 0.1327 -0.4459 21325TIP3 H234875 8.827 8.387 12.182 -1.0702 0.8779 -0.0411 21326TIP3 OH234876 9.161 1.498 1.482 0.6859 0.4861 0.0245 21326TIP3 H134877 9.073 1.463 1.462 0.6946 1.1766 -1.3469 21326TIP3 H234878 9.164 1.501 1.578 -0.0029 -1.4946 0.1675 21327TIP3 OH234879 7.665 1.600 0.825 -0.6897 -0.3397 -0.0826 21327TIP3 H134880 7.701 1.535 0.885 0.1707 0.4594 0.2965 21327TIP3 H234881 7.640 1.674 0.881 0.7096 0.6716 -0.7226 21328TIP3 OH234882 2.167 6.953 13.217 -0.4661 0.2771 -0.0914 21328TIP3 H134883 2.153 7.025 13.156 -1.8118 -0.5395 -0.8070 21328TIP3 H234884 2.249 6.912 13.189 -1.3965 -0.4973 -1.8273 21329TIP3 OH234885 8.961 0.078 13.093 -0.2156 0.5573 -0.3642 21329TIP3 H134886 8.895 0.131 13.138 -0.3210 0.7162 -0.7061 21329TIP3 H234887 8.925 12.113 13.094 -0.5513 0.6860 -0.7667 21330TIP3 OH234888 11.513 7.706 14.840 0.0170 -0.4543 0.3610 21330TIP3 H134889 11.528 7.751 14.924 1.3989 1.3295 -0.7651 21330TIP3 H234890 11.559 7.622 14.850 0.9690 0.1264 1.0632 21331TIP3 OH234891 1.301 6.866 3.505 0.0799 0.3053 -0.1882 21331TIP3 H134892 1.280 6.959 3.507 0.1602 0.3539 -1.3034 21331TIP3 H234893 1.329 6.846 3.595 -1.3613 1.0079 0.4552 21332TIP3 OH234894 6.561 3.605 2.930 0.3453 -0.3874 -0.2728 21332TIP3 H134895 6.473 3.627 2.960 0.2890 -0.5046 -0.3509 21332TIP3 H234896 6.593 3.684 2.887 1.3483 0.6344 2.1514 21333TIP3 OH234897 1.487 2.869 15.042 0.0981 0.0902 0.3139 21333TIP3 H134898 1.405 2.883 15.090 0.5020 -0.1047 1.0659 21333TIP3 H234899 1.542 2.943 15.068 1.1104 -1.1443 1.8766 21334TIP3 OH234900 7.056 1.949 9.415 -0.4182 0.2450 -0.1168 21334TIP3 H134901 7.139 1.943 9.368 -0.0405 -1.0741 0.6845 21334TIP3 H234902 7.001 2.006 9.360 0.1835 -0.8263 -1.8843 21335TIP3 OH234903 0.921 4.425 15.384 0.2477 -0.3008 -0.5432 21335TIP3 H134904 0.912 4.452 15.293 1.7990 2.1598 -0.0619 21335TIP3 H234905 0.867 4.487 15.433 2.2782 0.8051 0.4376 21336TIP3 OH234906 2.391 6.234 5.208 -0.3707 -0.0124 -0.1224 21336TIP3 H134907 2.324 6.217 5.143 -0.1415 -2.2569 0.1454 21336TIP3 H234908 2.345 6.230 5.292 0.2125 -3.1904 0.1844 21337TIP3 OH234909 9.684 7.273 14.869 0.3038 -0.0808 -0.1518 21337TIP3 H134910 9.739 7.195 14.866 -0.6107 -0.9568 2.6705 21337TIP3 H234911 9.594 7.239 14.873 -0.0920 1.0288 1.6277 21338TIP3 OH234912 7.474 0.024 13.320 0.2845 0.5324 0.5283 21338TIP3 H134913 7.383 12.121 13.326 0.4095 0.3796 2.1183 21338TIP3 H234914 7.509 12.095 13.248 -0.5813 -0.3134 0.7014 21339TIP3 OH234915 9.086 10.522 15.200 0.5049 0.3317 -0.4428 21339TIP3 H134916 9.016 10.495 15.260 -0.1391 1.2636 -0.7476 21339TIP3 H234917 9.121 10.440 15.165 0.1139 -0.1772 0.3300 21340TIP3 OH234918 0.212 0.260 5.026 0.4189 0.0557 0.5580 21340TIP3 H134919 0.267 0.204 4.970 -0.2442 -1.0049 0.9574 21340TIP3 H234920 0.143 0.291 4.968 -0.1543 -0.8825 0.7334 21341TIP3 OH234921 4.197 10.119 13.914 0.0420 0.0486 -0.3957 21341TIP3 H134922 4.106 10.089 13.910 -0.0249 0.0557 0.8419 21341TIP3 H234923 4.248 10.041 13.892 -0.2341 -0.2210 -0.1042 21342TIP3 OH234924 2.060 7.519 2.689 -0.1906 0.1161 -0.3787 21342TIP3 H134925 1.982 7.535 2.742 0.3083 2.2092 -0.1942 21342TIP3 H234926 2.099 7.440 2.727 -2.6163 -1.5315 -1.0378 21343TIP3 OH234927 2.550 5.720 4.751 -0.1093 0.1741 0.1315 21343TIP3 H134928 2.512 5.767 4.676 -2.1292 0.4065 1.2189 21343TIP3 H234929 2.522 5.771 4.827 3.3320 0.9350 1.0505 21344TIP3 OH234930 8.799 5.373 5.420 0.1907 -0.2888 0.0331 21344TIP3 H134931 8.812 5.465 5.441 2.4975 -0.6847 0.6834 21344TIP3 H234932 8.839 5.326 5.493 0.0409 -1.8037 -0.8083 21345TIP3 OH234933 2.980 5.306 13.651 0.4350 -0.7495 -0.1363 21345TIP3 H134934 2.940 5.393 13.659 -0.8815 -1.2000 -1.3806 21345TIP3 H234935 3.043 5.314 13.580 1.3004 -0.5047 0.6309 21346TIP3 OH234936 8.912 9.489 4.959 0.1463 -0.1897 -0.4322 21346TIP3 H134937 8.967 9.440 5.021 -0.0999 -1.4153 -1.1354 21346TIP3 H234938 8.891 9.425 4.891 -1.4073 0.5119 -0.6517 21347TIP3 OH234939 5.917 0.508 0.125 0.0255 -0.0992 -0.3962 21347TIP3 H134940 5.957 0.507 0.038 -0.2308 0.3608 -0.5231 21347TIP3 H234941 5.831 0.469 0.112 0.2929 -0.7954 -0.1822 21348TIP3 OH234942 10.569 9.310 1.419 -0.1418 0.2858 0.1387 21348TIP3 H134943 10.639 9.250 1.444 0.4826 1.7395 2.0275 21348TIP3 H234944 10.586 9.329 1.327 1.4505 -0.0273 0.3423 21349TIP3 OH234945 0.519 2.649 10.256 -0.1620 -0.0664 0.0269 21349TIP3 H134946 0.514 2.742 10.277 -1.1078 0.0007 -0.4480 21349TIP3 H234947 0.428 2.623 10.239 0.3254 -0.5088 -2.1750 21350TIP3 OH234948 1.118 10.711 2.747 -0.1617 0.1798 -0.2548 21350TIP3 H134949 1.044 10.764 2.716 0.4058 1.3646 0.3441 21350TIP3 H234950 1.156 10.763 2.818 1.3607 -0.3278 -0.6688 21351TIP3 OH234951 3.078 7.198 0.109 0.5810 0.4829 0.1706 21351TIP3 H134952 3.032 7.196 0.193 0.8037 0.1497 0.2860 21351TIP3 H234953 3.008 7.204 0.044 0.2726 -1.3696 0.2716 21352TIP3 OH234954 0.898 3.086 1.585 -0.0832 0.2799 0.6359 21352TIP3 H134955 0.970 3.084 1.521 -0.4622 -0.1550 0.2190 21352TIP3 H234956 0.942 3.078 1.670 0.3658 0.0116 0.3843 21353TIP3 OH234957 0.606 2.550 12.028 -0.0119 0.0737 0.3603 21353TIP3 H134958 0.531 2.496 12.053 0.0652 0.0654 0.5714 21353TIP3 H234959 0.618 2.532 11.935 -0.6192 0.4886 0.1926 21354TIP3 OH234960 6.688 2.430 13.503 -0.3096 0.1501 -0.1409 21354TIP3 H134961 6.743 2.378 13.444 -0.4891 0.2953 -0.4422 21354TIP3 H234962 6.740 2.509 13.520 -0.1670 0.0112 0.0673 21355TIP3 OH234963 0.592 1.377 1.221 -0.4423 0.1617 -0.6182 21355TIP3 H134964 0.672 1.356 1.268 0.1609 1.4015 -1.0534 21355TIP3 H234965 0.538 1.298 1.230 0.4382 -0.3532 0.4621 21356TIP3 OH234966 7.368 9.838 2.317 0.4107 -0.5071 0.2143 21356TIP3 H134967 7.392 9.826 2.225 0.0545 -0.6872 0.1433 21356TIP3 H234968 7.362 9.749 2.352 -1.6713 -0.5732 -0.1648 21357TIP3 OH234969 8.532 1.194 3.637 0.2861 -0.2565 -0.1229 21357TIP3 H134970 8.464 1.138 3.598 0.2504 0.0080 -0.4481 21357TIP3 H234971 8.487 1.276 3.656 0.2309 -0.4820 0.7630 21358TIP3 OH234972 11.370 10.409 12.488 -0.6675 -0.3353 0.7867 21358TIP3 H134973 11.328 10.472 12.546 -0.5010 -1.0577 1.7128 21358TIP3 H234974 11.422 10.354 12.546 2.3460 1.0663 -0.3646 21359TIP3 OH234975 10.153 5.372 15.296 0.6231 0.2994 -0.1765 21359TIP3 H134976 10.148 5.466 15.275 2.7185 0.4626 -0.1579 21359TIP3 H234977 10.207 5.335 15.227 -1.6320 -1.2951 -1.1808 21360TIP3 OH234978 11.347 10.641 5.134 0.0439 0.3327 -0.6485 21360TIP3 H134979 11.282 10.685 5.079 -1.2050 0.3850 0.8114 21360TIP3 H234980 11.327 10.548 5.125 -0.8989 0.4054 0.5810 21361TIP3 OH234981 8.883 3.089 15.075 -0.7546 0.3776 -0.3599 21361TIP3 H134982 8.867 3.010 15.024 0.7801 0.8893 -1.7031 21361TIP3 H234983 8.820 3.084 15.148 -1.1605 -1.6960 -0.8044 21362TIP3 OH234984 10.392 10.263 14.601 0.3258 -0.3873 -0.1759 21362TIP3 H134985 10.392 10.218 14.685 1.4112 1.3188 0.8003 21362TIP3 H234986 10.439 10.345 14.617 -0.3084 0.4535 -2.2027 21363TIP3 OH234987 2.625 8.359 5.022 -0.4331 -0.2517 0.1023 21363TIP3 H134988 2.670 8.281 4.989 1.1172 0.4529 0.4560 21363TIP3 H234989 2.532 8.337 5.018 -0.0133 -2.5057 1.0923 21364TIP3 OH234990 11.258 9.047 15.290 -0.1422 0.2074 0.3529 21364TIP3 H134991 11.256 9.086 15.377 0.9016 -0.3559 0.6489 21364TIP3 H234992 11.169 9.058 15.256 -0.5192 0.5674 1.4223 21365TIP3 OH234993 8.091 10.233 11.028 0.1992 -0.3911 -0.4170 21365TIP3 H134994 8.064 10.242 10.937 -0.6537 2.7427 0.0051 21365TIP3 H234995 8.186 10.236 11.025 0.1624 0.5215 -1.1859 21366TIP3 OH234996 9.602 12.019 14.264 -0.5958 -0.7564 -0.0819 21366TIP3 H134997 9.566 12.090 14.318 -1.0292 0.4219 -1.7954 21366TIP3 H234998 9.669 12.062 14.211 1.4875 -2.3719 1.1225 21367TIP3 OH234999 0.685 10.141 14.727 -0.2225 -0.5397 0.8260 21367TIP3 H135000 0.606 10.189 14.753 0.4175 1.0174 0.0619 21367TIP3 H235001 0.737 10.135 14.807 -0.3452 0.0092 0.9541 21368TIP3 OH235002 3.778 6.156 13.656 -0.0829 0.2852 0.1415 21368TIP3 H135003 3.750 6.246 13.636 0.7344 0.8020 1.1855 21368TIP3 H235004 3.807 6.121 13.572 -1.3378 0.6453 -0.4644 21369TIP3 OH235005 1.585 10.325 14.951 0.6247 0.2002 0.2967 21369TIP3 H135006 1.606 10.326 15.044 2.1862 1.3199 -0.0378 21369TIP3 H235007 1.525 10.250 14.941 3.0406 -2.0841 1.6289 21370TIP3 OH235008 9.549 4.071 2.945 -0.6727 0.3202 -0.0830 21370TIP3 H135009 9.593 4.034 2.868 -2.1527 -0.2678 -0.6780 21370TIP3 H235010 9.572 4.012 3.017 2.9148 2.2766 0.6586 21371TIP3 OH235011 0.614 4.910 3.169 -0.4865 -0.2349 0.0448 21371TIP3 H135012 0.687 4.947 3.219 -1.6201 0.5249 1.2189 21371TIP3 H235013 0.594 4.977 3.103 -1.3960 0.4913 1.0285 21372TIP3 OH235014 7.900 9.250 13.174 -0.1703 0.2026 -0.3377 21372TIP3 H135015 7.836 9.319 13.159 0.3448 1.2390 1.7795 21372TIP3 H235016 7.923 9.218 13.087 -3.2230 0.0538 -1.2117 21373TIP3 OH235017 4.609 6.164 0.431 0.5635 0.1236 0.4068 21373TIP3 H135018 4.658 6.246 0.427 -0.2161 0.5959 0.4897 21373TIP3 H235019 4.579 6.158 0.522 0.8933 -0.4276 0.4895 21374TIP3 OH235020 1.012 9.871 0.030 -0.1626 -0.2062 0.4181 21374TIP3 H135021 1.073 9.936 15.457 -1.4681 0.9764 0.2312 21374TIP3 H235022 0.981 9.908 0.113 -0.7999 -0.6522 0.3877 21375TIP3 OH235023 5.641 2.148 0.624 -0.4147 -0.2413 -0.2333 21375TIP3 H135024 5.622 2.058 0.650 -2.5950 -0.3421 -1.8433 21375TIP3 H235025 5.669 2.141 0.532 -0.3838 0.6921 -0.3049 21376TIP3 OH235026 5.492 3.494 4.581 -0.1699 -0.2998 -0.1344 21376TIP3 H135027 5.461 3.476 4.492 -0.5213 1.8051 -0.4924 21376TIP3 H235028 5.417 3.475 4.637 -0.6512 0.4236 -0.5254 21377TIP3 OH235029 11.148 8.159 2.888 0.2739 -0.1556 0.3229 21377TIP3 H135030 11.145 8.241 2.838 0.4161 -0.8151 -0.8005 21377TIP3 H235031 11.063 8.155 2.933 -0.8161 -0.6058 -1.6473 21378TIP3 OH235032 2.314 0.788 11.378 -0.3486 0.1642 -0.3532 21378TIP3 H135033 2.387 0.804 11.318 -0.9083 -1.7392 -1.6255 21378TIP3 H235034 2.244 0.844 11.346 -0.0626 0.5548 -0.3079 21379TIP3 OH235035 4.555 11.888 3.820 -0.4346 -0.3251 0.7154 21379TIP3 H135036 4.565 11.881 3.725 -0.6434 1.6165 0.5016 21379TIP3 H235037 4.610 11.962 3.845 -1.0654 -0.2432 1.9759 21380TIP3 OH235038 2.811 8.742 15.020 0.0763 0.2334 0.4370 21380TIP3 H135039 2.734 8.685 15.014 0.1802 0.2720 -1.8821 21380TIP3 H235040 2.788 8.804 15.090 -2.8138 1.3389 -1.2936 21381TIP3 OH235041 6.346 5.473 3.899 -0.2940 0.4040 -0.6024 21381TIP3 H135042 6.437 5.445 3.908 -0.6451 -0.8071 -0.6905 21381TIP3 H235043 6.343 5.559 3.942 0.7422 0.1646 -0.0221 21382TIP3 OH235044 7.678 0.387 1.631 -0.4047 -0.1130 -0.1533 21382TIP3 H135045 7.748 0.322 1.625 -0.6528 -0.3102 -1.2537 21382TIP3 H235046 7.605 0.348 1.582 -1.6318 -0.3245 1.7457 21383TIP3 OH235047 5.374 3.246 3.072 0.4555 -0.0287 -0.2286 21383TIP3 H135048 5.404 3.248 2.981 -1.0955 0.9455 -0.7539 21383TIP3 H235049 5.434 3.303 3.119 3.2994 -2.9935 0.0996 21384TIP3 OH235050 5.957 9.840 11.133 0.1055 -0.0577 0.2168 21384TIP3 H135051 5.925 9.789 11.058 -0.3543 -0.6015 0.7777 21384TIP3 H235052 5.891 9.908 11.146 0.6846 0.6582 -0.4873 21385TIP3 OH235053 2.493 9.931 1.759 0.1294 0.6699 -0.1825 21385TIP3 H135054 2.413 9.885 1.786 0.5533 0.4703 0.7699 21385TIP3 H235055 2.462 10.015 1.725 -0.3682 1.6077 2.3860 21386TIP3 OH235056 9.604 8.392 11.497 -0.2399 0.2190 -0.5263 21386TIP3 H135057 9.620 8.340 11.576 -1.9225 -0.0227 -0.2905 21386TIP3 H235058 9.594 8.327 11.428 0.3295 0.3800 -0.7584 21387TIP3 OH235059 9.708 11.889 4.918 0.1586 -0.1365 -0.1512 21387TIP3 H135060 9.627 11.939 4.930 0.0652 -0.2612 -0.2543 21387TIP3 H235061 9.678 11.801 4.895 0.3235 0.0040 -0.9354 21388TIP3 OH235062 3.702 9.841 13.596 0.2923 -0.0156 0.0914 21388TIP3 H135063 3.703 9.921 13.542 1.7185 0.4537 0.7837 21388TIP3 H235064 3.771 9.854 13.661 -2.2278 0.0414 2.9737 21389TIP3 OH235065 3.881 11.017 15.196 0.2118 -0.1000 0.0890 21389TIP3 H135066 3.898 10.927 15.224 -1.5088 -0.4462 0.1381 21389TIP3 H235067 3.947 11.035 15.130 -0.1075 -1.8040 -0.7324 21390TIP3 OH235068 8.118 1.872 4.516 -0.4611 0.0719 -0.2161 21390TIP3 H135069 8.152 1.888 4.428 -0.5135 -0.7269 -0.3911 21390TIP3 H235070 8.023 1.874 4.506 -0.4947 2.0417 0.2235 21391TIP3 OH235071 8.924 11.849 14.347 0.1923 -1.0071 0.3888 21391TIP3 H135072 8.856 11.788 14.375 1.4596 -2.0708 1.3169 21391TIP3 H235073 8.999 11.793 14.326 0.9939 0.1573 0.0523 21392TIP3 OH235074 3.814 9.394 0.793 1.0187 -0.4148 -0.1384 21392TIP3 H135075 3.837 9.301 0.792 0.7426 -0.4872 0.0315 21392TIP3 H235076 3.823 9.422 0.702 -0.7962 -1.0889 -0.5633 21393TIP3 OH235077 8.014 8.368 1.520 -0.3349 -0.6839 -0.3559 21393TIP3 H135078 7.997 8.364 1.425 -1.0424 1.8044 -0.3936 21393TIP3 H235079 7.992 8.280 1.551 -0.2569 -1.5201 -2.4581 21394TIP3 OH235080 4.920 10.261 12.009 -0.3277 0.0864 -0.7058 21394TIP3 H135081 4.943 10.331 11.948 1.8570 1.1399 1.1606 21394TIP3 H235082 4.876 10.306 12.081 -0.3636 -0.6907 -0.2326 21395TIP3 OH235083 8.181 0.839 4.739 -0.2462 0.0802 0.4102 21395TIP3 H135084 8.206 0.910 4.680 0.0244 -1.0781 -0.9249 21395TIP3 H235085 8.264 0.796 4.760 -0.4600 -0.1203 0.8465 21396TIP3 OH235086 7.221 11.997 10.058 -0.1438 0.1551 0.1039 21396TIP3 H135087 7.233 11.914 10.012 -2.1442 -0.3080 0.3148 21396TIP3 H235088 7.287 12.055 10.021 0.7532 -1.2866 -0.6465 21397TIP3 OH235089 4.221 8.242 13.854 -0.0228 -0.0804 -0.0990 21397TIP3 H135090 4.286 8.245 13.925 -0.0244 0.1804 -0.1090 21397TIP3 H235091 4.177 8.327 13.858 -0.7015 -0.4368 0.2280 21398TIP3 OH235092 2.461 4.882 14.918 0.7099 -0.3649 0.5928 21398TIP3 H135093 2.538 4.852 14.869 1.5176 2.7162 -0.2144 21398TIP3 H235094 2.417 4.943 14.858 -0.1955 0.9055 2.4707 21399TIP3 OH235095 4.730 9.889 4.690 0.2326 -0.0381 0.5704 21399TIP3 H135096 4.706 9.908 4.599 -0.0254 0.2279 0.6945 21399TIP3 H235097 4.720 9.794 4.698 -1.4652 0.1412 0.8217 21400TIP3 OH235098 12.074 4.024 11.106 -0.0649 -0.1868 0.5726 21400TIP3 H135099 0.003 4.057 11.180 0.4529 -0.4529 0.3300 21400TIP3 H235100 12.105 4.073 11.031 1.1400 -1.5952 0.0929 21401TIP3 OH235101 8.136 5.850 11.578 -0.0789 0.4006 0.7572 21401TIP3 H135102 8.107 5.800 11.502 0.6602 -2.3233 2.1152 21401TIP3 H235103 8.063 5.844 11.640 -0.0867 1.3055 0.8556 21402TIP3 OH235104 5.349 8.069 10.962 0.8647 0.0194 0.2599 21402TIP3 H135105 5.437 8.042 10.933 1.2140 -0.0563 1.3594 21402TIP3 H235106 5.329 8.145 10.908 2.0183 0.6283 0.6446 21403TIP3 OH235107 3.065 9.753 14.734 0.1269 0.6208 0.3485 21403TIP3 H135108 3.008 9.676 14.723 2.4516 -0.8652 -2.8589 21403TIP3 H235109 3.018 9.824 14.689 -0.5996 0.2286 0.4788 21404TIP3 OH235110 2.902 0.754 10.305 -0.3478 0.1257 0.0892 21404TIP3 H135111 2.989 0.790 10.321 -0.2465 -0.2106 0.2879 21404TIP3 H235112 2.889 0.765 10.211 -0.5966 1.3178 0.2413 21405TIP3 OH235113 10.467 2.219 4.900 -0.2227 0.5819 0.2246 21405TIP3 H135114 10.538 2.262 4.947 0.8048 1.4360 -1.9767 21405TIP3 H235115 10.490 2.126 4.902 0.4406 0.7445 0.3528 21406TIP3 OH235116 8.733 9.947 1.988 -0.2977 -0.2411 -0.0696 21406TIP3 H135117 8.771 10.028 1.954 0.1596 -0.1079 0.7400 21406TIP3 H235118 8.704 9.969 2.076 -0.4976 -0.8654 0.0264 21407TIP3 OH235119 4.086 11.826 3.267 -0.4493 0.1010 0.3994 21407TIP3 H135120 4.111 11.860 3.181 -0.7312 -0.3962 0.1218 21407TIP3 H235121 4.169 11.809 3.311 -0.2781 -0.9311 -0.2820 21408TIP3 OH235122 10.002 8.091 3.719 0.7262 -0.4521 -0.3349 21408TIP3 H135123 9.956 8.169 3.688 0.6438 0.5037 2.0119 21408TIP3 H235124 9.932 8.032 3.748 0.8557 -0.7284 -0.5720 21409TIP3 OH235125 8.114 1.062 1.927 -0.3467 -1.1773 -0.0283 21409TIP3 H135126 8.192 1.078 1.873 0.5753 1.9717 1.9721 21409TIP3 H235127 8.146 1.013 2.002 -0.2083 0.2567 0.8748 21410TIP3 OH235128 11.900 6.713 3.569 0.2256 -0.6314 0.4503 21410TIP3 H135129 11.859 6.766 3.501 -0.2125 -1.9380 -0.3496 21410TIP3 H235130 11.994 6.719 3.553 0.4302 2.0162 2.0137 21411TIP3 OH235131 7.983 9.014 10.123 0.3873 0.6877 -0.0110 21411TIP3 H135132 7.990 8.961 10.203 1.5273 -0.1638 -0.6334 21411TIP3 H235133 8.042 9.088 10.139 0.4659 0.6205 0.0145 21412TIP3 OH235134 10.300 11.313 2.260 -0.0108 0.0224 0.8466 21412TIP3 H135135 10.269 11.347 2.176 0.4423 -0.3795 0.5104 21412TIP3 H235136 10.317 11.391 2.312 -1.4528 0.2556 1.0067 21413TIP3 OH235137 9.018 4.531 14.226 0.5796 -0.0140 -0.2786 21413TIP3 H135138 8.975 4.548 14.142 -2.2069 -1.4321 0.7412 21413TIP3 H235139 8.965 4.578 14.290 1.0785 -1.0984 0.9792 21414TIP3 OH235140 7.179 5.049 2.725 -0.1156 -0.2699 -0.6123 21414TIP3 H135141 7.137 5.058 2.640 -0.2482 -0.5778 -0.5818 21414TIP3 H235142 7.272 5.062 2.708 -0.1603 -0.1627 -0.7766 21415TIP3 OH235143 1.007 9.422 3.493 0.3698 -0.3895 0.5141 21415TIP3 H135144 1.036 9.392 3.580 1.1833 0.2048 0.4575 21415TIP3 H235145 0.920 9.382 3.482 0.5044 -0.9499 1.3497 21416TIP3 OH235146 10.584 6.641 2.089 -0.7723 0.3267 -0.7667 21416TIP3 H135147 10.532 6.561 2.084 -0.0545 -0.1156 -1.2313 21416TIP3 H235148 10.588 6.673 1.999 -1.2125 0.9983 -0.5590 21417TIP3 OH235149 2.788 7.113 13.093 -0.6059 -0.3702 0.3688 21417TIP3 H135150 2.796 7.029 13.138 -0.6146 -0.7940 -0.4097 21417TIP3 H235151 2.877 7.132 13.062 -0.1530 0.9148 2.2790 21418TIP3 OH235152 5.534 7.365 10.910 -0.0734 0.4222 -0.3673 21418TIP3 H135153 5.469 7.337 10.974 -0.9985 1.2631 -0.9065 21418TIP3 H235154 5.556 7.454 10.936 -0.4117 0.7492 -1.1796 21419TIP3 OH235155 9.350 2.285 10.132 -0.2708 0.4775 -0.2237 21419TIP3 H135156 9.317 2.371 10.157 0.1353 0.8604 -0.9770 21419TIP3 H235157 9.436 2.302 10.094 -1.2638 0.0588 -2.8228 21420TIP3 OH235158 7.521 3.889 4.544 0.5370 0.3515 -0.2824 21420TIP3 H135159 7.598 3.933 4.507 0.0728 0.2527 -1.3988 21420TIP3 H235160 7.541 3.795 4.534 0.3883 0.3257 -0.3372 21421TIP3 OH235161 1.511 9.276 0.221 -0.0856 -0.0983 0.2767 21421TIP3 H135162 1.540 9.359 0.259 1.0806 -1.1190 1.7533 21421TIP3 H235163 1.496 9.219 0.296 0.1005 -1.5232 -0.7307 21422TIP3 OH235164 4.726 7.714 14.502 -0.0241 0.3326 0.3755 21422TIP3 H135165 4.791 7.759 14.556 0.3687 0.2160 0.0016 21422TIP3 H235166 4.761 7.626 14.491 -0.2225 0.2836 0.1309 21423TIP3 OH235167 11.747 4.412 12.738 0.3684 0.9255 0.3917 21423TIP3 H135168 11.680 4.357 12.779 2.0430 -1.3082 0.3546 21423TIP3 H235169 11.752 4.379 12.648 2.2844 0.2225 0.7176 21424TIP3 OH235170 9.893 11.166 4.624 0.1227 0.2057 -0.1630 21424TIP3 H135171 9.887 11.198 4.714 -0.0907 -0.6204 0.1299 21424TIP3 H235172 9.933 11.237 4.575 1.3314 0.2297 0.8182 21425TIP3 OH235173 6.232 0.687 5.848 -0.5714 -0.1815 0.3773 21425TIP3 H135174 6.272 0.770 5.822 -1.2254 -0.2121 -0.8050 21425TIP3 H235175 6.306 0.630 5.869 -0.0661 0.3158 -0.0280 21426TIP3 OH235176 3.968 6.637 11.172 -0.6224 -0.0646 0.0149 21426TIP3 H135177 3.919 6.708 11.132 0.4482 1.3922 1.1623 21426TIP3 H235178 3.991 6.579 11.099 2.0374 2.9298 -1.8193 21427TIP3 OH235179 11.192 9.533 12.387 -0.0976 0.2569 0.1498 21427TIP3 H135180 11.098 9.514 12.386 0.2094 -1.5259 -1.8512 21427TIP3 H235181 11.206 9.590 12.311 0.5934 -0.4837 -0.2960 21428TIP3 OH235182 9.608 5.421 13.484 0.7962 -0.1887 -0.1310 21428TIP3 H135183 9.634 5.344 13.535 2.3746 0.5003 0.1859 21428TIP3 H235184 9.513 5.413 13.475 0.5438 -0.7951 2.2114 21429TIP3 OH235185 6.743 0.198 11.047 -0.4109 -0.3173 0.4744 21429TIP3 H135186 6.824 0.158 11.079 -0.3239 -0.5584 -0.0383 21429TIP3 H235187 6.706 0.132 10.987 -0.6466 0.0648 0.1973 21430TIP3 OH235188 8.281 5.328 2.312 0.3569 0.6482 0.2084 21430TIP3 H135189 8.365 5.353 2.273 1.2342 -0.9760 0.9628 21430TIP3 H235190 8.287 5.358 2.402 0.5068 -0.2698 0.5098 21431TIP3 OH235191 5.829 11.487 10.748 -0.3108 0.2011 -0.0243 21431TIP3 H135192 5.798 11.514 10.662 -0.5444 -0.9758 -0.3265 21431TIP3 H235193 5.804 11.559 10.806 1.0215 1.6153 -1.1268 21432TIP3 OH235194 11.679 0.856 9.775 -0.6664 0.5259 0.2319 21432TIP3 H135195 11.721 0.805 9.705 -1.4143 1.9547 -1.3285 21432TIP3 H235196 11.684 0.947 9.745 -2.2468 1.0388 1.3842 21433TIP3 OH235197 5.530 7.050 12.272 -0.2996 -0.0130 0.2815 21433TIP3 H135198 5.523 7.011 12.186 0.8838 -2.1628 1.0865 21433TIP3 H235199 5.459 7.114 12.276 -0.4456 0.0488 -2.1972 21434TIP3 OH235200 4.074 6.845 10.895 0.6265 0.1613 -0.0166 21434TIP3 H135201 4.074 6.932 10.855 -0.8587 -0.1568 -0.7820 21434TIP3 H235202 3.981 6.825 10.908 0.8631 -1.8048 -0.9728 21435TIP3 OH235203 9.008 3.533 10.716 0.0424 0.6500 -0.2109 21435TIP3 H135204 8.996 3.479 10.638 -0.1703 1.7031 -0.9308 21435TIP3 H235205 9.088 3.582 10.700 -0.2225 1.1833 0.0416 21436TIP3 OH235206 7.561 8.715 12.857 -0.2222 0.2614 0.1944 21436TIP3 H135207 7.574 8.737 12.949 -0.3809 0.5893 0.1391 21436TIP3 H235208 7.538 8.622 12.857 -3.2140 0.8919 0.7721 21437TIP3 OH235209 5.476 2.341 3.018 -0.3728 0.5290 0.2137 21437TIP3 H135210 5.527 2.281 2.963 -1.4772 -0.7808 0.5671 21437TIP3 H235211 5.448 2.410 2.958 -0.1047 0.0515 -0.4823 21438TIP3 OH235212 7.405 8.291 13.702 -0.1220 -0.6461 -0.3210 21438TIP3 H135213 7.310 8.286 13.706 -0.1230 -0.3362 0.0788 21438TIP3 H235214 7.423 8.334 13.618 -0.4701 2.4777 1.0583 21439TIP3 OH235215 8.249 3.656 4.868 0.0073 0.2937 -0.4462 21439TIP3 H135216 8.232 3.700 4.951 0.1494 1.2213 -0.8855 21439TIP3 H235217 8.187 3.696 4.807 0.8174 0.6075 -1.0870 21440TIP3 OH235218 0.142 4.397 3.549 0.4804 -0.1927 0.0659 21440TIP3 H135219 0.207 4.330 3.569 -1.2367 -2.2320 -0.8326 21440TIP3 H235220 0.146 4.407 3.454 2.5094 3.0098 0.3300 21441TIP3 OH235221 11.810 4.161 13.031 0.1905 0.5868 0.0565 21441TIP3 H135222 11.790 4.068 13.026 0.6158 0.3820 1.6298 21441TIP3 H235223 11.725 4.205 13.026 -0.1114 0.0498 0.4320 21442TIP3 OH235224 2.458 1.819 2.791 -0.0602 0.1416 -0.2293 21442TIP3 H135225 2.541 1.780 2.817 -0.1908 0.0772 0.0940 21442TIP3 H235226 2.391 1.765 2.833 -0.2233 2.1607 2.3776 21443TIP3 OH235227 5.250 1.871 9.936 -0.0905 0.6411 0.6844 21443TIP3 H135228 5.298 1.920 9.870 0.0453 -0.4663 -0.0598 21443TIP3 H235229 5.224 1.790 9.892 -3.1891 1.4327 0.8386 21444TIP3 OH235230 4.219 9.380 0.508 -0.2525 -0.5182 0.8195 21444TIP3 H135231 4.125 9.366 0.497 0.0482 -0.8742 -2.2286 21444TIP3 H235232 4.254 9.294 0.530 -0.2762 -1.2319 -1.7161 21445TIP3 OH235233 11.092 8.094 12.304 -0.2267 0.3444 -0.3460 21445TIP3 H135234 11.053 8.024 12.357 -0.3789 0.5821 -0.1425 21445TIP3 H235235 11.051 8.174 12.337 -0.7785 0.4407 -1.2293 21446TIP3 OH235236 10.228 2.104 13.511 -0.8036 -0.5018 0.6615 21446TIP3 H135237 10.203 2.101 13.419 0.9316 0.6270 0.1053 21446TIP3 H235238 10.212 2.015 13.543 -2.2193 -0.6849 -0.4881 21447TIP3 OH235239 10.907 8.953 9.656 0.7909 -0.2977 0.3529 21447TIP3 H135240 10.812 8.959 9.649 0.9784 1.8055 -1.9229 21447TIP3 H235241 10.937 9.044 9.657 2.8129 -0.9074 0.0969 21448TIP3 OH235242 0.796 7.156 4.833 -0.2747 0.4075 -0.0099 21448TIP3 H135243 0.707 7.126 4.853 0.2139 -0.7609 0.5317 21448TIP3 H235244 0.822 7.206 4.911 -0.1400 -0.0171 0.2224 21449TIP3 OH235245 1.524 7.948 5.435 -0.0003 0.6641 -0.1205 21449TIP3 H135246 1.570 7.895 5.500 0.0511 3.2496 2.1503 21449TIP3 H235247 1.593 7.978 5.375 0.6468 1.2706 0.8986 21450TIP3 OH235248 6.815 0.464 1.560 0.2697 -0.9349 -0.2479 21450TIP3 H135249 6.875 0.530 1.525 1.7460 -1.2104 1.5798 21450TIP3 H235250 6.855 0.380 1.538 -1.9384 -1.3641 -3.1437 21451TIP3 OH235251 10.212 8.902 3.744 0.3958 0.7513 -0.3964 21451TIP3 H135252 10.140 8.965 3.742 0.4125 0.7841 -0.0055 21451TIP3 H235253 10.176 8.826 3.789 0.5789 0.7337 -0.2815 21452TIP3 OH235254 1.506 8.455 3.677 -0.2463 -0.1462 -0.2641 21452TIP3 H135255 1.574 8.387 3.672 -0.3992 -0.2056 -3.0547 21452TIP3 H235256 1.504 8.479 3.769 2.6378 -1.0820 0.1682 21453TIP3 OH235257 10.976 3.933 13.818 0.5723 0.6677 -0.0160 21453TIP3 H135258 11.008 3.918 13.729 -1.3504 -1.5053 -0.4366 21453TIP3 H235259 11.033 3.879 13.873 1.6398 1.8648 0.1020 21454TIP3 OH235260 10.585 4.499 10.727 -0.4988 0.3556 0.4651 21454TIP3 H135261 10.624 4.411 10.718 0.3379 0.7607 0.0139 21454TIP3 H235262 10.543 4.498 10.813 1.7135 0.3397 1.6273 21455TIP3 OH235263 5.837 6.104 10.949 -0.1435 -0.4559 0.8058 21455TIP3 H135264 5.849 6.148 10.864 2.6678 -0.8836 0.9094 21455TIP3 H235265 5.754 6.057 10.939 0.1262 -0.5424 -1.7269 21456TIP3 OH235266 0.604 9.134 5.658 0.2176 -0.3758 -0.9164 21456TIP3 H135267 0.665 9.201 5.688 -0.4007 0.2178 -0.9479 21456TIP3 H235268 0.568 9.098 5.739 -0.7958 0.6122 -0.8996 21457TIP3 OH235269 3.787 7.291 15.370 -0.3263 -0.7133 -0.4316 21457TIP3 H135270 3.853 7.353 15.339 0.7107 -1.9320 -0.7891 21457TIP3 H235271 3.752 7.251 15.291 -0.8185 -0.7522 -0.2002 21458TIP3 OH235272 1.136 7.936 13.549 -0.8275 0.0231 0.0603 21458TIP3 H135273 1.106 8.023 13.575 -1.0652 -0.1270 0.2947 21458TIP3 H235274 1.056 7.883 13.545 -0.7750 0.0045 -0.8366 21459TIP3 OH235275 9.168 3.078 3.040 -0.3734 0.1609 0.1968 21459TIP3 H135276 9.222 3.015 3.087 0.2278 0.0665 -0.5939 21459TIP3 H235277 9.140 3.141 3.107 -2.1117 -1.6615 1.2687 21460TIP3 OH235278 7.711 2.701 10.247 0.2092 -0.0249 0.0073 21460TIP3 H135279 7.630 2.649 10.252 -0.2430 0.4913 -1.3974 21460TIP3 H235280 7.737 2.713 10.338 -1.6642 0.3346 0.5401 21461TIP3 OH235281 7.857 11.759 8.788 -0.2380 -0.2474 -0.0377 21461TIP3 H135282 7.855 11.780 8.881 0.1103 0.4537 -0.1751 21461TIP3 H235283 7.951 11.757 8.767 -0.2563 -1.8037 -0.0813 21462TIP3 OH235284 1.541 0.989 2.026 0.6906 0.7847 0.7712 21462TIP3 H135285 1.530 1.040 1.945 -0.2895 1.2726 1.1958 21462TIP3 H235286 1.547 1.055 2.095 1.1761 0.3584 1.1363 21463TIP3 OH235287 5.369 2.206 1.769 0.1807 0.5178 0.0302 21463TIP3 H135288 5.415 2.135 1.815 2.1874 1.9793 0.4540 21463TIP3 H235289 5.371 2.181 1.677 -0.6724 -0.7683 0.3480 21464TIP3 OH235290 9.445 10.240 10.317 -0.0546 -0.2897 0.2533 21464TIP3 H135291 9.473 10.251 10.408 0.5292 -0.9705 0.1624 21464TIP3 H235292 9.438 10.329 10.283 -0.8415 -0.0010 1.1249 21465TIP3 OH235293 0.080 8.001 14.385 0.2590 -0.0350 0.3190 21465TIP3 H135294 0.073 7.913 14.420 1.1229 0.3034 1.4168 21465TIP3 H235295 0.033 7.998 14.302 1.7532 -1.9876 -0.5396 21466TIP3 OH235296 5.800 6.676 0.792 0.4315 -0.3414 -0.0145 21466TIP3 H135297 5.842 6.616 0.854 2.1397 1.2717 0.5008 21466TIP3 H235298 5.728 6.715 0.841 -0.5673 -1.7686 -0.2929 21467TIP3 OH235299 8.537 0.812 1.113 -0.2272 -0.2135 -0.0362 21467TIP3 H135300 8.509 0.866 1.186 0.4734 0.4069 -0.2161 21467TIP3 H235301 8.507 0.724 1.135 -1.2227 0.2045 0.3420 21468TIP3 OH235302 7.756 10.632 10.496 0.4631 0.0399 -0.4041 21468TIP3 H135303 7.666 10.604 10.508 0.4902 0.6671 1.6466 21468TIP3 H235304 7.754 10.727 10.505 1.5168 -0.0594 1.3716 21469TIP3 OH235305 4.910 12.019 14.169 -0.6368 -0.3666 -0.3477 21469TIP3 H135306 4.821 12.040 14.199 0.5387 1.0043 2.5440 21469TIP3 H235307 4.954 12.104 14.164 1.0139 -1.1610 0.1303 21470TIP3 OH235308 12.112 1.057 15.105 -0.5801 -0.0718 0.7235 21470TIP3 H135309 0.020 1.147 15.097 0.8902 -0.4392 1.8931 21470TIP3 H235310 0.041 1.019 15.176 -1.8891 -1.5466 0.9604 21471TIP3 OH235311 3.759 9.283 2.632 -0.0646 0.4635 0.9496 21471TIP3 H135312 3.848 9.252 2.649 0.1230 0.5307 0.1150 21471TIP3 H235313 3.770 9.375 2.606 -0.1852 -0.0034 -0.9088 21472TIP3 OH235314 9.616 7.576 11.199 -0.4758 0.1412 -0.2873 21472TIP3 H135315 9.575 7.496 11.168 0.1082 0.0982 -0.9806 21472TIP3 H235316 9.644 7.621 11.119 -1.0070 1.1531 0.0761 21473TIP3 OH235317 6.071 4.200 11.840 0.2783 -0.0993 -0.9534 21473TIP3 H135318 6.046 4.291 11.857 1.2298 -0.0946 0.6959 21473TIP3 H235319 5.988 4.155 11.823 -0.5479 0.5638 0.9628 21474TIP3 OH235320 3.895 4.724 2.073 0.7337 0.1157 -0.4257 21474TIP3 H135321 3.953 4.793 2.104 -0.3221 -0.2385 2.7082 21474TIP3 H235322 3.857 4.758 1.992 2.0638 2.1550 -0.2493 21475TIP3 OH235323 5.974 11.249 5.372 -0.1675 0.2991 -0.1066 21475TIP3 H135324 6.025 11.251 5.291 0.7107 -0.3512 0.4119 21475TIP3 H235325 6.024 11.303 5.433 1.0596 -1.9778 1.0276 21476TIP3 OH235326 11.888 1.605 5.673 -0.4059 0.4561 -0.7706 21476TIP3 H135327 11.968 1.579 5.627 0.3288 -0.0844 0.7448 21476TIP3 H235328 11.818 1.555 5.630 0.2795 -0.1877 -1.1585 21477TIP3 OH235329 5.759 6.082 11.473 0.3481 -0.0938 -0.3967 21477TIP3 H135330 5.676 6.121 11.501 0.9215 0.1160 1.1153 21477TIP3 H235331 5.734 6.013 11.412 -0.8342 1.0094 -1.2224 21478TIP3 OH235332 10.428 4.593 3.311 -0.1364 -0.3041 -0.3068 21478TIP3 H135333 10.340 4.587 3.347 -0.6188 0.9829 -1.1917 21478TIP3 H235334 10.450 4.504 3.283 -1.0351 -0.6827 0.1710 21479TIP3 OH235335 8.643 8.986 2.522 0.2337 0.8706 0.3864 21479TIP3 H135336 8.651 8.977 2.617 -0.6563 -0.2383 0.3744 21479TIP3 H235337 8.612 9.076 2.509 1.2417 1.3289 1.0814 21480TIP3 OH235338 0.011 7.058 5.546 -0.6235 0.3653 -0.2298 21480TIP3 H135339 0.038 6.967 5.539 -1.1165 0.3229 -3.7698 21480TIP3 H235340 0.084 7.102 5.588 0.7483 -1.2776 -0.7731 21481TIP3 OH235341 8.118 1.301 14.773 -0.1879 0.4303 -0.4187 21481TIP3 H135342 8.099 1.391 14.800 1.0001 0.9122 -1.1039 21481TIP3 H235343 8.077 1.293 14.687 -1.1694 -0.0304 0.0831 21482TIP3 OH235344 0.620 9.854 0.979 -0.0755 0.3006 -0.5511 21482TIP3 H135345 0.599 9.761 0.987 1.9128 -0.0781 1.4624 21482TIP3 H235346 0.543 9.900 1.012 0.1782 -0.8051 1.7447 21483TIP3 OH235347 10.641 4.472 2.386 -0.1003 -0.6722 0.3861 21483TIP3 H135348 10.723 4.492 2.340 -1.2484 2.3201 -0.6423 21483TIP3 H235349 10.575 4.471 2.317 -1.4671 1.0694 1.5712 21484TIP3 OH235350 8.791 12.023 12.062 0.4796 0.1985 -0.1591 21484TIP3 H135351 8.753 11.985 12.141 0.5945 -0.9937 -0.6606 21484TIP3 H235352 8.751 11.974 11.990 1.8141 -0.0593 -0.7625 21485TIP3 OH235353 6.585 10.757 9.740 -0.6950 0.2612 0.2232 21485TIP3 H135354 6.511 10.804 9.701 -1.4859 0.1847 1.5639 21485TIP3 H235355 6.610 10.811 9.815 2.0112 1.3852 -1.3565 21486TIP3 OH235356 11.125 8.735 13.695 -0.2426 -0.2545 -0.0467 21486TIP3 H135357 11.108 8.771 13.608 -1.6152 -0.9741 -0.1038 21486TIP3 H235358 11.062 8.778 13.752 0.2582 -0.2166 0.4971 21487TIP3 OH235359 6.423 7.366 2.793 -0.2216 0.2799 -0.1600 21487TIP3 H135360 6.353 7.316 2.834 -1.0540 0.7748 -0.9412 21487TIP3 H235361 6.418 7.452 2.835 -0.4199 0.4708 -0.5631 21488TIP3 OH235362 8.366 0.868 0.047 0.2271 -0.0275 -0.0043 21488TIP3 H135363 8.415 0.931 0.099 0.7979 0.3386 -0.9611 21488TIP3 H235364 8.424 0.791 0.043 1.0630 0.6417 -1.6868 21489TIP3 OH235365 5.368 10.914 12.503 0.2785 0.1506 -0.0119 21489TIP3 H135366 5.354 11.009 12.509 -0.8259 -0.0571 1.3180 21489TIP3 H235367 5.460 10.902 12.526 0.5160 0.9090 -0.5105 21490TIP3 OH235368 3.913 2.740 9.580 -0.0215 0.1445 -0.5842 21490TIP3 H135369 3.995 2.789 9.570 0.0472 0.0353 -0.5695 21490TIP3 H235370 3.888 2.717 9.491 0.0719 0.0059 -0.5753 21491TIP3 OH235371 6.704 0.875 10.818 0.5071 -0.1626 -0.1225 21491TIP3 H135372 6.661 0.799 10.778 -0.1694 -0.6606 1.4793 21491TIP3 H235373 6.794 0.846 10.832 0.2678 -0.6744 0.4206 21492TIP3 OH235374 6.096 9.317 5.898 0.4340 -0.6674 0.2623 21492TIP3 H135375 6.147 9.241 5.927 0.2972 0.2218 3.1752 21492TIP3 H235376 6.016 9.313 5.950 -1.2463 -0.4552 -2.1713 21493TIP3 OH235377 8.973 1.881 3.181 0.5628 0.1867 -0.7152 21493TIP3 H135378 8.922 1.810 3.221 -0.9755 2.7129 2.3115 21493TIP3 H235379 8.908 1.933 3.134 1.2412 0.7777 -1.0197 21494TIP3 OH235380 0.868 3.381 11.817 0.4334 -0.0996 -0.1217 21494TIP3 H135381 0.838 3.302 11.862 -1.3044 -0.4500 -1.7717 21494TIP3 H235382 0.910 3.348 11.737 -2.4680 0.6159 -2.0667 21495TIP3 OH235383 2.610 11.853 2.827 -0.0343 -0.8724 -0.2057 21495TIP3 H135384 2.637 11.778 2.774 -0.6363 -1.3049 0.0904 21495TIP3 H235385 2.614 11.821 2.917 -3.3870 -1.6338 -0.1962 21496TIP3 OH235386 8.849 2.419 12.640 0.3837 0.1485 0.0304 21496TIP3 H135387 8.884 2.374 12.563 -0.1002 -1.4622 0.7139 21496TIP3 H235388 8.894 2.378 12.714 -0.2597 0.6276 0.6980 21497TIP3 OH235389 8.929 3.673 1.092 0.4465 -0.4897 0.2789 21497TIP3 H135390 9.018 3.683 1.126 0.3013 0.0663 0.5043 21497TIP3 H235391 8.891 3.603 1.146 0.8479 -0.9594 -0.0380 21498TIP3 OH235392 0.252 10.804 9.840 -0.5435 -0.2392 0.6306 21498TIP3 H135393 0.277 10.773 9.927 -0.4786 -2.3564 -0.0931 21498TIP3 H235394 0.286 10.737 9.780 -0.3403 1.3072 -1.0613 21499TIP3 OH235395 7.741 7.367 11.762 0.5450 0.1859 -0.1016 21499TIP3 H135396 7.739 7.426 11.687 -0.0003 -0.8332 -0.9242 21499TIP3 H235397 7.710 7.283 11.727 -1.7221 0.1712 1.7105 21500TIP3 OH235398 2.932 5.234 10.715 0.2453 0.5718 0.4230 21500TIP3 H135399 3.017 5.278 10.721 0.3225 0.3055 1.6079 21500TIP3 H235400 2.868 5.301 10.738 0.2453 0.4563 0.7716 21501TIP3 OH235401 1.595 7.201 12.429 0.0190 0.1491 0.0378 21501TIP3 H135402 1.560 7.127 12.478 0.6199 0.7733 1.4674 21501TIP3 H235403 1.529 7.219 12.363 -0.1197 -1.6735 -0.3904 21502TIP3 OH235404 11.838 3.213 15.381 0.1758 -0.7778 0.4635 21502TIP3 H135405 11.774 3.150 15.414 -0.3146 0.5351 2.1551 21502TIP3 H235406 11.810 3.230 15.291 -1.0386 -1.2670 0.7327 21503TIP3 OH235407 4.540 11.927 12.537 -0.0314 0.5316 -0.3707 21503TIP3 H135408 4.608 11.906 12.473 0.3206 1.1702 -0.2099 21503TIP3 H235409 4.459 11.923 12.487 -0.1732 -2.5564 -0.0707 21504TIP3 OH235410 1.361 8.271 6.367 -0.1249 0.0618 0.2320 21504TIP3 H135411 1.382 8.297 6.278 -1.0009 -0.5304 -0.1584 21504TIP3 H235412 1.276 8.312 6.385 -0.1370 -0.1382 0.6518 21505TIP3 OH235413 5.594 11.531 13.865 -0.2584 0.0356 -0.2752 21505TIP3 H135414 5.646 11.485 13.799 -0.7879 -1.1237 0.0886 21505TIP3 H235415 5.546 11.597 13.815 0.3300 0.0424 -0.8516 21506TIP3 OH235416 5.386 8.988 5.093 -0.2167 -0.4342 0.3446 21506TIP3 H135417 5.466 8.988 5.040 -0.4537 -0.4505 -0.0107 21506TIP3 H235418 5.325 8.932 5.045 -0.9548 0.7607 -0.1577 21507TIP3 OH235419 2.406 1.497 0.781 -0.2103 -0.6401 0.1969 21507TIP3 H135420 2.333 1.497 0.843 -0.0229 1.3046 0.4584 21507TIP3 H235421 2.456 1.576 0.802 2.8588 -2.5917 1.0086 21508TIP3 OH235422 10.702 11.593 2.812 -0.2426 0.1322 0.1732 21508TIP3 H135423 10.723 11.667 2.869 -1.7940 0.4863 0.3043 21508TIP3 H235424 10.732 11.620 2.726 -0.6810 0.8703 0.2448 21509TIP3 OH235425 2.454 7.203 12.718 -0.0758 0.3539 -0.1415 21509TIP3 H135426 2.454 7.298 12.708 -0.2586 0.3549 -0.1249 21509TIP3 H235427 2.535 7.184 12.765 0.1621 0.4661 -0.5046 21510TIP3 OH235428 4.808 3.809 11.792 0.2108 -0.2261 0.2429 21510TIP3 H135429 4.767 3.851 11.717 -3.5805 -2.8837 0.5426 21510TIP3 H235430 4.889 3.772 11.758 -1.4526 -1.4936 -2.6774 21511TIP3 OH235431 7.267 9.002 10.757 0.2913 -0.0758 -0.0895 21511TIP3 H135432 7.238 8.911 10.747 1.3857 -0.6706 1.7518 21511TIP3 H235433 7.362 8.998 10.748 0.2593 1.0761 -1.0945 21512TIP3 OH235434 5.152 4.126 3.478 -0.6771 0.2374 0.3520 21512TIP3 H135435 5.204 4.047 3.463 -0.3787 0.6265 -0.7344 21512TIP3 H235436 5.213 4.188 3.517 -0.1243 0.9024 -1.4865 21513TIP3 OH235437 9.275 2.582 8.679 0.2083 0.0663 -0.4371 21513TIP3 H135438 9.354 2.538 8.648 -0.8237 0.5704 -4.3333 21513TIP3 H235439 9.225 2.513 8.725 0.9997 -1.4257 -1.7165 21514TIP3 OH235440 11.122 1.274 14.775 0.0693 -0.0988 -0.6146 21514TIP3 H135441 11.185 1.334 14.735 -0.1427 0.7211 0.2277 21514TIP3 H235442 11.049 1.330 14.802 -0.1425 -0.7362 0.1875 21515TIP3 OH235443 11.600 10.188 2.976 0.2678 0.1309 0.2558 21515TIP3 H135444 11.637 10.270 3.007 -0.5258 0.5297 0.1841 21515TIP3 H235445 11.512 10.185 3.014 0.5518 -1.0652 0.8926 21516TIP3 OH235446 2.145 8.946 5.793 -0.0485 0.6119 -0.1588 21516TIP3 H135447 2.193 9.029 5.782 -0.2213 0.8375 0.6910 21516TIP3 H235448 2.053 8.970 5.782 -0.1835 0.7465 1.1313 21517TIP3 OH235449 10.211 11.180 15.452 -1.0381 -0.1171 -0.0241 21517TIP3 H135450 10.140 11.175 0.054 -1.4733 1.1314 -0.3742 21517TIP3 H235451 10.225 11.274 15.439 1.0077 -0.3103 0.3970 21518TIP3 OH235452 4.540 9.274 10.091 -0.1884 -0.0253 0.1547 21518TIP3 H135453 4.487 9.336 10.041 1.4987 -0.1051 -1.8451 21518TIP3 H235454 4.577 9.215 10.026 2.0540 -0.2020 1.4710 21519TIP3 OH235455 1.463 2.857 1.187 -0.1684 -0.1657 0.8621 21519TIP3 H135456 1.483 2.909 1.110 -1.9051 0.0473 0.5138 21519TIP3 H235457 1.497 2.769 1.167 0.3344 0.1497 0.3172 21520TIP3 OH235458 2.080 6.175 4.894 0.3199 -0.5378 -0.1639 21520TIP3 H135459 2.028 6.223 4.830 0.2083 -0.8511 -0.3141 21520TIP3 H235460 2.169 6.175 4.858 0.5506 0.4907 0.3747 21521TIP3 OH235461 7.294 1.781 4.129 -0.9052 -0.2301 -0.0622 21521TIP3 H135462 7.313 1.874 4.119 -0.1269 -0.2867 0.6955 21521TIP3 H235463 7.345 1.739 4.060 -0.5839 -0.1528 0.1251 21522TIP3 OH235464 0.261 6.772 0.799 -0.1155 0.6711 -0.2687 21522TIP3 H135465 0.278 6.865 0.786 -0.0607 0.7362 0.2402 21522TIP3 H235466 0.346 6.730 0.784 -0.3170 0.6087 -1.3130 21523TIP3 OH235467 7.422 7.051 4.606 0.0694 0.0440 0.3534 21523TIP3 H135468 7.392 6.973 4.559 0.1255 -2.3378 3.8434 21523TIP3 H235469 7.341 7.099 4.625 -0.5420 -1.3576 1.5549 21524TIP3 OH235470 5.900 10.474 1.330 0.0351 0.1692 -0.1766 21524TIP3 H135471 5.827 10.505 1.277 -0.0415 1.0769 0.4301 21524TIP3 H235472 5.892 10.378 1.329 -0.5579 0.2168 -0.9407 21525TIP3 OH235473 1.371 3.312 13.679 -0.0905 0.5539 0.0423 21525TIP3 H135474 1.338 3.226 13.653 3.3971 -0.9927 0.1987 21525TIP3 H235475 1.387 3.358 13.596 0.0740 0.1910 -0.1253 21526TIP3 OH235476 1.311 0.397 4.820 0.2011 -0.3900 0.3452 21526TIP3 H135477 1.349 0.316 4.854 -0.4745 -1.5101 -1.4214 21526TIP3 H235478 1.223 0.372 4.793 0.4176 0.6235 -1.4043 21527TIP3 OH235479 6.224 8.753 0.273 0.1852 -0.3209 -0.2788 21527TIP3 H135480 6.178 8.727 0.193 0.6463 -1.4286 -0.2087 21527TIP3 H235481 6.166 8.725 0.343 1.9322 -4.1433 -0.0816 21528TIP3 OH235482 3.706 11.073 2.324 -0.0888 0.4139 0.0269 21528TIP3 H135483 3.684 11.122 2.245 1.1645 -0.7128 -1.0770 21528TIP3 H235484 3.678 10.983 2.304 1.3231 -0.1276 0.3501 21529TIP3 OH235485 4.698 11.718 2.485 0.1181 -0.0710 0.4524 21529TIP3 H135486 4.641 11.677 2.550 -2.6675 0.6412 -1.3794 21529TIP3 H235487 4.744 11.644 2.445 -0.6271 -0.8336 0.9577 21530TIP3 OH235488 7.483 9.037 11.344 0.2017 -0.2146 -0.9105 21530TIP3 H135489 7.578 9.034 11.343 0.2706 -0.5172 1.2222 21530TIP3 H235490 7.461 9.129 11.328 0.9678 0.2876 0.7098 21531TIP3 OH235491 2.366 11.188 13.372 -0.3884 0.0500 -0.2045 21531TIP3 H135492 2.364 11.253 13.442 -0.7952 -0.2711 0.0882 21531TIP3 H235493 2.433 11.125 13.399 -1.6161 -0.9291 0.6961 21532TIP3 OH235494 10.603 9.138 13.347 0.2091 -0.3206 0.1092 21532TIP3 H135495 10.692 9.122 13.317 0.6022 -1.7237 1.8504 21532TIP3 H235496 10.558 9.055 13.334 -0.0527 -0.4726 1.7517 21533TIP3 OH235497 2.395 10.091 14.048 -0.1178 0.5319 0.1815 21533TIP3 H135498 2.308 10.128 14.064 -0.0469 0.1810 1.5206 21533TIP3 H235499 2.453 10.143 14.103 0.3372 0.0154 0.1972 21534TIP3 OH235500 7.931 11.470 0.219 -0.1010 0.3090 -0.7046 21534TIP3 H135501 7.858 11.495 0.163 0.5442 2.5823 -0.6575 21534TIP3 H235502 7.941 11.545 0.279 1.2172 -0.6706 0.3537 21535TIP3 OH235503 7.513 4.014 1.410 -0.0471 -0.0281 -0.0526 21535TIP3 H135504 7.465 3.963 1.345 -0.0546 -1.0559 0.7453 21535TIP3 H235505 7.570 4.072 1.358 -1.2381 0.3375 -0.9852 21536TIP3 OH235506 0.561 1.156 14.624 0.4811 -0.0179 -0.2788 21536TIP3 H135507 0.588 1.246 14.644 0.7567 0.0495 -0.9302 21536TIP3 H235508 0.633 1.102 14.655 1.4454 0.1654 -2.0617 21537TIP3 OH235509 4.682 2.609 1.462 0.2844 -0.3498 -0.1605 21537TIP3 H135510 4.654 2.519 1.480 0.6348 -0.2389 1.0695 21537TIP3 H235511 4.612 2.645 1.408 -0.6606 -0.8791 0.6571 21538TIP3 OH235512 1.075 1.406 0.070 0.0174 0.3963 -0.4002 21538TIP3 H135513 1.082 1.360 0.153 1.0535 1.0601 -0.1047 21538TIP3 H235514 1.010 1.355 0.020 0.3116 -0.7331 0.3223 21539TIP3 OH235515 5.105 9.183 0.977 -0.7809 -0.0422 0.1776 21539TIP3 H135516 5.101 9.148 1.066 -3.1040 -2.5641 -0.7888 21539TIP3 H235517 5.082 9.275 0.986 -0.6949 -0.1714 2.1955 21540TIP3 OH235518 1.814 7.023 4.125 -0.3062 0.4050 -0.7557 21540TIP3 H135519 1.734 7.073 4.138 0.2613 0.9043 1.2157 21540TIP3 H235520 1.884 7.088 4.131 0.3355 -0.2976 -0.4882 21541TIP3 OH235521 7.353 0.509 2.087 -0.3298 -0.0228 0.6003 21541TIP3 H135522 7.281 0.566 2.062 -0.4409 -0.9333 -1.3114 21541TIP3 H235523 7.393 0.483 2.004 -0.9389 -3.5105 1.2320 21542TIP3 OH235524 3.861 2.773 0.092 0.0089 0.6176 -0.1198 21542TIP3 H135525 3.846 2.860 0.056 -2.1989 0.7501 0.9661 21542TIP3 H235526 3.793 2.762 0.159 2.6494 -0.4113 2.5984 21543TIP3 OH235527 12.122 6.591 11.643 0.3042 0.1810 -0.4619 21543TIP3 H135528 12.044 6.540 11.663 -0.9242 3.0198 2.8517 21543TIP3 H235529 12.090 6.675 11.613 2.2593 -0.0795 -3.8033 21544TIP3 OH235530 3.524 5.564 12.141 0.9707 0.6289 0.0862 21544TIP3 H135531 3.498 5.621 12.068 1.6870 0.7947 -0.0448 21544TIP3 H235532 3.442 5.524 12.171 0.5230 1.3617 -0.1354 21545TIP3 OH235533 9.006 1.075 4.044 0.0700 -0.2206 -0.1737 21545TIP3 H135534 8.911 1.091 4.048 0.3103 1.4712 -0.2663 21545TIP3 H235535 9.020 1.036 3.958 -0.6120 -1.0697 0.0867 21546TIP3 OH235536 5.041 2.593 13.592 -0.0201 -0.5490 -0.0592 21546TIP3 H135537 5.050 2.688 13.582 4.1507 -0.8820 -1.5409 21546TIP3 H235538 5.069 2.575 13.682 0.3205 -0.4638 -0.1487 21547TIP3 OH235539 10.405 10.176 15.147 0.0383 -0.5037 -0.2299 21547TIP3 H135540 10.369 10.224 15.073 2.4523 -0.6800 -1.6008 21547TIP3 H235541 10.372 10.223 15.224 -1.5389 0.4128 -1.4076 21548TIP3 OH235542 8.848 2.904 2.811 -0.2455 0.8789 0.2636 21548TIP3 H135543 8.878 2.885 2.900 -0.4682 0.7978 0.3227 21548TIP3 H235544 8.885 2.990 2.791 -0.4606 1.0436 0.5578 21549TIP3 OH235545 9.923 4.672 9.865 0.0580 0.3520 -0.0920 21549TIP3 H135546 9.861 4.601 9.847 -0.3908 1.2800 -2.6098 21549TIP3 H235547 9.878 4.751 9.837 1.6544 1.2859 -0.1715 21550TIP3 OH235548 8.096 4.130 14.913 0.3982 0.8964 0.2911 21550TIP3 H135549 8.012 4.152 14.873 0.0268 0.9899 1.0925 21550TIP3 H235550 8.139 4.072 14.850 -0.2076 0.9523 -0.1844 21551TIP3 OH235551 3.069 11.185 10.595 0.2275 0.1099 0.2178 21551TIP3 H135552 3.030 11.134 10.667 1.6308 -2.1353 -0.5106 21551TIP3 H235553 2.998 11.193 10.531 -1.0822 2.2431 1.7832 21552TIP3 OH235554 10.894 7.268 4.396 0.0039 -0.7118 1.1440 21552TIP3 H135555 10.820 7.219 4.359 0.5453 -0.5489 -0.2373 21552TIP3 H235556 10.918 7.329 4.327 1.9156 -1.2892 1.2509 21553TIP3 OH235557 6.192 2.446 2.916 0.4372 -0.3292 -0.3695 21553TIP3 H135558 6.142 2.517 2.957 -1.0201 -1.0616 -0.8086 21553TIP3 H235559 6.274 2.442 2.967 -0.6557 -0.2094 1.5019 21554TIP3 OH235560 9.716 1.543 13.932 0.4158 0.0236 -0.4879 21554TIP3 H135561 9.793 1.488 13.920 1.7343 1.8181 -0.5374 21554TIP3 H235562 9.676 1.511 14.013 1.7412 -0.3268 0.0513 21555TIP3 OH235563 0.789 7.369 0.067 0.0259 0.2193 -0.4741 21555TIP3 H135564 0.848 7.382 15.454 0.7653 0.9073 0.2252 21555TIP3 H235565 0.704 7.351 0.026 -0.0335 2.4893 -1.5388 21556TIP3 OH235566 7.936 1.702 10.279 0.4381 -0.0476 -0.0157 21556TIP3 H135567 7.972 1.778 10.325 2.4310 -1.2417 0.5338 21556TIP3 H235568 8.003 1.634 10.289 -0.9113 -1.6372 -1.1791 21557TIP3 OH235569 0.467 11.585 12.180 -0.6617 -0.4318 0.7586 21557TIP3 H135570 0.470 11.680 12.175 -0.0818 -0.4067 1.4752 21557TIP3 H235571 0.558 11.557 12.169 -0.6799 -0.8420 1.5739 21558TIP3 OH235572 2.485 11.886 14.852 0.2348 0.8873 -0.5451 21558TIP3 H135573 2.479 11.791 14.860 -1.7114 1.0298 0.2616 21558TIP3 H235574 2.519 11.900 14.763 -2.5889 -0.5839 -2.0171 21559TIP3 OH235575 11.340 4.891 11.210 -0.4019 0.0106 -0.3609 21559TIP3 H135576 11.272 4.958 11.199 0.6955 1.4764 1.2571 21559TIP3 H235577 11.374 4.877 11.122 -3.2076 -1.3021 -1.3568 21560TIP3 OH235578 5.616 4.640 14.503 -0.6120 -0.0913 0.1177 21560TIP3 H135579 5.583 4.720 14.462 0.3081 -0.4806 -1.4745 21560TIP3 H235580 5.671 4.671 14.575 -2.2411 0.6184 1.1012 21561TIP3 OH235581 7.527 0.944 11.828 -0.1293 0.3253 -0.2415 21561TIP3 H135582 7.555 1.029 11.862 -1.6069 0.4918 0.6217 21561TIP3 H235583 7.435 0.956 11.805 -0.0904 -0.7760 -1.0496 21562TIP3 OH235584 5.751 7.415 14.927 0.1989 -0.1319 0.3193 21562TIP3 H135585 5.756 7.345 14.991 0.1221 -2.2157 -1.8288 21562TIP3 H235586 5.671 7.397 14.877 0.1192 1.5686 -0.2382 21563TIP3 OH235587 2.036 1.210 15.142 -0.2398 -0.2395 0.0482 21563TIP3 H135588 1.969 1.278 15.139 -0.8866 -0.8408 -3.0725 21563TIP3 H235589 2.118 1.258 15.148 -0.7958 0.6576 0.7742 21564TIP3 OH235590 11.695 2.448 5.588 0.0625 -0.2455 0.4021 21564TIP3 H135591 11.659 2.402 5.664 0.4277 0.0261 0.7428 21564TIP3 H235592 11.690 2.541 5.612 -1.9617 0.0346 -0.8213 21565TIP3 OH235593 1.525 5.640 3.616 -0.2455 0.1087 0.4960 21565TIP3 H135594 1.593 5.706 3.605 -1.0692 0.7216 -1.2645 21565TIP3 H235595 1.557 5.583 3.687 1.6923 0.8332 0.2425 21566TIP3 OH235596 0.382 2.663 10.962 -0.1698 -0.2500 -0.3430 21566TIP3 H135597 0.417 2.722 10.895 -2.0676 1.9840 0.5058 21566TIP3 H235598 0.338 2.720 11.024 0.1246 -2.3906 1.9912 21567TIP3 OH235599 2.690 5.065 10.839 -0.2515 -0.1684 -0.0130 21567TIP3 H135600 2.660 5.118 10.913 2.0882 -1.4912 2.0204 21567TIP3 H235601 2.771 5.106 10.810 -0.2275 -0.6815 -0.7275 21568TIP3 OH235602 5.446 3.001 10.043 -0.3412 -0.4241 -0.1891 21568TIP3 H135603 5.470 3.042 10.126 1.4244 2.0075 -1.7355 21568TIP3 H235604 5.530 2.978 10.003 -0.5124 3.3478 -3.4581 21569TIP3 OH235605 8.125 7.398 4.975 -0.1048 0.1835 -0.3498 21569TIP3 H135606 8.150 7.332 4.911 -0.6934 -0.0801 -0.3171 21569TIP3 H235607 8.168 7.478 4.945 0.2141 -0.1041 -0.6662 21570TIP3 OH235608 1.881 2.599 13.250 0.1150 0.1006 0.3425 21570TIP3 H135609 1.910 2.518 13.291 2.6103 -1.8077 -4.4519 21570TIP3 H235610 1.827 2.570 13.176 -0.9767 2.9897 -0.1134 21571TIP3 OH235611 11.776 7.300 14.287 0.4669 0.4561 -0.0120 21571TIP3 H135612 11.856 7.297 14.233 0.9061 0.6159 0.6160 21571TIP3 H235613 11.765 7.393 14.307 -0.4673 0.5704 -0.9320 21572TIP3 OH235614 9.795 10.672 2.561 0.0684 -0.2647 0.2626 21572TIP3 H135615 9.861 10.705 2.501 1.0163 -1.8994 0.3469 21572TIP3 H235616 9.718 10.728 2.545 1.5926 2.0515 0.5871 21573TIP3 OH235617 11.271 2.134 5.576 0.4980 -0.2889 -0.2007 21573TIP3 H135618 11.305 2.103 5.492 -1.8515 0.7462 -1.6318 21573TIP3 H235619 11.315 2.218 5.590 1.7328 -0.9875 0.1994 21574TIP3 OH235620 10.140 2.984 13.408 -0.2905 -0.0458 -1.1187 21574TIP3 H135621 10.089 3.018 13.481 -0.4762 -0.1023 -1.2228 21574TIP3 H235622 10.146 3.057 13.346 -1.1369 -0.3549 -1.5806 21575TIP3 OH235623 8.778 8.842 3.936 0.2192 -0.0719 0.2467 21575TIP3 H135624 8.753 8.792 3.858 0.1654 -1.3460 1.0587 21575TIP3 H235625 8.699 8.890 3.960 0.8555 2.2045 -1.7945 21576TIP3 OH235626 2.975 11.765 0.042 -0.1398 0.3353 -0.1526 21576TIP3 H135627 2.912 11.760 0.115 0.6344 0.5746 0.5498 21576TIP3 H235628 3.034 11.691 0.056 -0.0354 0.3324 -0.5944 21577TIP3 OH235629 7.293 10.336 13.522 0.6217 -0.1970 0.1992 21577TIP3 H135630 7.352 10.265 13.548 1.5581 0.1526 -0.8886 21577TIP3 H235631 7.257 10.369 13.604 3.0913 0.5640 1.0553 21578TIP3 OH235632 4.181 4.784 13.817 0.4719 0.3766 0.0387 21578TIP3 H135633 4.225 4.729 13.751 0.6211 -0.4598 0.8149 21578TIP3 H235634 4.127 4.723 13.867 -0.5484 1.1928 -0.0419 21579TIP3 OH235635 6.299 0.690 12.740 -0.0508 -0.5464 -0.0161 21579TIP3 H135636 6.392 0.693 12.718 0.5901 -0.7504 2.3383 21579TIP3 H235637 6.286 0.602 12.776 -1.1255 -0.4756 -0.2123 21580TIP3 OH235638 0.063 7.976 11.877 -0.3682 0.0490 0.0039 21580TIP3 H135639 0.062 8.018 11.964 0.1033 -1.1619 0.6160 21580TIP3 H235640 0.021 8.040 11.820 -0.8252 0.8199 1.1523 21581TIP3 OH235641 11.419 3.303 9.846 0.2258 0.2398 0.4979 21581TIP3 H135642 11.391 3.263 9.764 -0.0656 -0.3887 0.8955 21581TIP3 H235643 11.341 3.302 9.901 0.1078 1.7014 0.4023 21582TIP3 OH235644 3.301 11.020 12.869 0.3133 -0.2346 -0.2148 21582TIP3 H135645 3.388 11.054 12.890 0.1287 -0.7466 1.5312 21582TIP3 H235646 3.281 11.057 12.783 1.5479 1.2580 0.0965 21583TIP3 OH235647 2.333 2.024 5.596 0.9734 -0.0884 -0.9037 21583TIP3 H135648 2.428 2.028 5.609 1.1150 3.6159 -1.9380 21583TIP3 H235649 2.296 2.052 5.680 0.7179 -1.7198 -0.4385 21584TIP3 OH235650 4.732 11.422 4.969 0.2121 -0.3114 -0.0815 21584TIP3 H135651 4.768 11.359 5.031 -2.5076 0.5483 2.6432 21584TIP3 H235652 4.664 11.467 5.018 -1.3083 1.3566 -3.3896 21585TIP3 OH235653 8.963 1.193 10.822 0.1231 -0.5816 0.2945 21585TIP3 H135654 8.986 1.279 10.855 1.8747 -1.3291 1.1615 21585TIP3 H235655 8.973 1.135 10.898 1.4585 -1.8966 -0.8132 21586TIP3 OH235656 11.047 11.587 2.678 0.2235 -0.1292 -0.2139 21586TIP3 H135657 11.018 11.524 2.612 -1.1314 0.0607 0.1740 21586TIP3 H235658 11.071 11.665 2.627 -1.1356 0.1373 -0.4812 21587TIP3 OH235659 3.410 1.285 4.939 0.4513 -0.2763 -0.0970 21587TIP3 H135660 3.492 1.311 4.896 0.7629 -1.4721 -0.2625 21587TIP3 H235661 3.413 1.330 5.024 0.0184 1.7692 -1.1066 21588TIP3 OH235662 8.692 4.032 0.926 0.4387 -0.3760 -0.0526 21588TIP3 H135663 8.787 4.021 0.935 0.6953 -0.9888 -2.7199 21588TIP3 H235664 8.681 4.116 0.883 -0.1341 -0.8486 -0.8680 21589TIP3 OH235665 10.876 11.736 11.547 -0.1696 -0.5733 0.6218 21589TIP3 H135666 10.814 11.685 11.599 -1.0780 -2.6726 -2.1999 21589TIP3 H235667 10.825 11.810 11.515 -0.2760 -0.5280 0.8944 21590TIP3 OH235668 10.102 4.823 1.240 0.3482 0.0339 0.2969 21590TIP3 H135669 10.122 4.905 1.196 -2.3136 0.3615 -0.4346 21590TIP3 H235670 10.111 4.843 1.333 1.7283 0.5327 0.0880 21591TIP3 OH235671 5.446 2.942 1.433 -0.1442 -0.0398 0.4254 21591TIP3 H135672 5.488 2.913 1.514 -0.5144 1.4459 1.1815 21591TIP3 H235673 5.409 3.028 1.454 0.6153 0.8531 -1.5988 21592TIP3 OH235674 7.805 5.277 4.843 -0.0320 0.3407 -0.3011 21592TIP3 H135675 7.873 5.214 4.821 0.7629 1.2246 -0.4395 21592TIP3 H235676 7.754 5.287 4.762 -1.2239 -1.3547 0.1822 21593TIP3 OH235677 0.354 9.896 3.075 -0.1973 0.0837 0.3229 21593TIP3 H135678 0.430 9.901 3.018 -1.1496 0.3463 -0.9755 21593TIP3 H235679 0.298 9.829 3.035 -0.3531 -0.6237 1.6483 21594TIP3 OH235680 11.481 4.150 3.605 0.2258 -0.2127 0.0891 21594TIP3 H135681 11.394 4.177 3.635 0.7770 -0.1116 1.6520 21594TIP3 H235682 11.466 4.113 3.518 -1.5118 -1.0639 0.7222 21595TIP3 OH235683 5.473 1.468 15.395 -0.8329 0.2771 -0.0646 21595TIP3 H135684 5.382 1.488 15.417 -0.7012 -0.4165 1.2739 21595TIP3 H235685 5.518 1.469 0.018 0.0732 -0.9296 -0.5013 21596TIP3 OH235686 3.522 6.618 5.488 0.0081 0.0736 -0.1310 21596TIP3 H135687 3.454 6.596 5.552 0.0683 -2.6103 -0.8819 21596TIP3 H235688 3.473 6.652 5.413 -0.6306 -2.0498 -0.7524 21597TIP3 OH235689 10.493 0.171 13.137 0.1703 0.4400 -0.0261 21597TIP3 H135690 10.456 0.257 13.115 0.7635 0.7038 -0.0015 21597TIP3 H235691 10.502 0.126 13.053 1.8850 1.2259 -0.3115 21598TIP3 OH235692 9.429 4.483 10.968 0.5812 0.5509 -0.1733 21598TIP3 H135693 9.478 4.401 10.970 1.4677 1.0006 -1.7116 21598TIP3 H235694 9.400 4.496 11.058 -1.2728 -2.4337 -0.1652 21599TIP3 OH235695 12.051 1.836 12.672 0.4142 -0.1682 0.5539 21599TIP3 H135696 12.066 1.744 12.649 -0.3897 -0.9725 2.9138 21599TIP3 H235697 11.981 1.864 12.612 1.3306 -0.7629 -0.8442 21600TIP3 OH235698 6.811 12.020 1.831 -0.1838 0.6712 0.0889 21600TIP3 H135699 6.769 12.003 1.916 -0.8212 0.7130 -0.2137 21600TIP3 H235700 6.841 11.934 1.802 -0.2815 0.6005 0.1963 21601TIP3 OH235701 1.799 4.718 11.249 -0.6760 0.0388 0.3018 21601TIP3 H135702 1.878 4.738 11.200 -1.1069 2.6360 0.4807 21601TIP3 H235703 1.771 4.803 11.283 -2.8465 -1.0007 1.2944 21602TIP3 OH235704 5.361 9.440 11.181 -0.0979 0.2337 0.2775 21602TIP3 H135705 5.285 9.433 11.239 -0.5049 1.1753 -0.1371 21602TIP3 H235706 5.393 9.529 11.193 -0.0509 0.3664 -0.7831 21603TIP3 OH235707 8.547 5.705 12.930 0.3402 -0.0413 -0.4720 21603TIP3 H135708 8.632 5.738 12.900 1.1230 -0.7691 0.8634 21603TIP3 H235709 8.562 5.678 13.020 -1.1499 -0.8065 -0.4216 21604TIP3 OH235710 5.936 0.781 2.095 0.9141 0.5749 -0.2577 21604TIP3 H135711 5.898 0.866 2.117 -0.5910 -0.3631 0.9050 21604TIP3 H235712 5.986 0.798 2.014 0.7909 2.5712 0.0292 21605TIP3 OH235713 10.869 3.880 11.694 -0.1308 0.5528 0.2037 21605TIP3 H135714 10.798 3.914 11.639 0.7718 0.2266 -1.2123 21605TIP3 H235715 10.914 3.959 11.725 -0.9557 0.7551 0.9254 21606TIP3 OH235716 6.598 7.123 11.158 0.3351 0.0084 0.0313 21606TIP3 H135717 6.690 7.132 11.184 0.7118 -2.6693 -0.0448 21606TIP3 H235718 6.574 7.035 11.186 -1.7203 0.0143 -1.4478 21607TIP3 OH235719 4.107 6.220 11.465 -0.0585 0.3923 -0.4397 21607TIP3 H135720 4.072 6.214 11.376 1.9914 -1.8804 -1.1913 21607TIP3 H235721 4.160 6.300 11.465 -0.1475 0.4582 -1.2223 21608TIP3 OH235722 5.439 7.318 12.854 -0.3723 -0.3987 -0.2887 21608TIP3 H135723 5.492 7.322 12.934 -0.8014 1.6754 -0.0472 21608TIP3 H235724 5.502 7.327 12.783 -0.0691 -1.4777 -0.1732 21609TIP3 OH235725 0.372 10.945 11.847 0.3597 0.1573 0.0601 21609TIP3 H135726 0.318 11.021 11.827 1.8482 1.2120 -0.1045 21609TIP3 H235727 0.432 10.976 11.915 1.8651 -0.4366 -0.9343 21610TIP3 OH235728 6.427 10.925 2.194 0.5454 0.0652 -0.3600 21610TIP3 H135729 6.396 11.000 2.143 0.5167 0.6268 0.4592 21610TIP3 H235730 6.500 10.960 2.245 0.5817 -0.4820 -0.0297 21611TIP3 OH235731 9.613 11.302 10.252 -0.2926 -0.0781 0.5490 21611TIP3 H135732 9.655 11.239 10.311 2.4705 0.6424 -0.5169 21611TIP3 H235733 9.616 11.385 10.299 1.7050 0.4496 -0.4179 21612TIP3 OH235734 8.024 2.528 10.787 -1.0083 0.1218 0.1053 21612TIP3 H135735 8.023 2.616 10.749 0.7425 0.7422 1.3470 21612TIP3 H235736 8.107 2.491 10.760 -0.0943 0.2569 2.4553 21613TIP3 OH235737 11.692 3.746 2.769 -0.1771 -0.0893 -0.5666 21613TIP3 H135738 11.675 3.772 2.679 -1.5037 2.4377 0.3253 21613TIP3 H235739 11.784 3.770 2.784 -0.7986 2.4674 -0.3943 21614TIP3 OH235740 10.883 1.035 12.822 0.4705 0.0284 0.2717 21614TIP3 H135741 10.821 1.082 12.877 -0.2984 -0.1984 -0.3848 21614TIP3 H235742 10.899 1.094 12.748 -0.2618 -0.5799 -0.4005 21615TIP3 OH235743 2.503 2.685 4.279 0.1504 0.1651 0.2318 21615TIP3 H135744 2.511 2.781 4.274 1.5991 0.0818 0.5511 21615TIP3 H235745 2.455 2.661 4.200 -2.5215 1.3390 1.3262 21616TIP3 OH235746 8.017 3.161 11.124 0.7569 -0.4673 -0.4773 21616TIP3 H135747 7.935 3.207 11.141 0.3324 -2.0093 2.1802 21616TIP3 H235748 7.992 3.087 11.069 0.8696 0.4929 -1.8745 21617TIP3 OH235749 5.137 6.496 15.217 0.0276 0.2898 0.0013 21617TIP3 H135750 5.066 6.525 15.160 -0.1163 -0.3784 -0.1626 21617TIP3 H235751 5.101 6.420 15.264 0.3169 0.5202 0.6094 21618TIP3 OH235752 3.006 6.973 11.740 0.0956 0.1698 0.3637 21618TIP3 H135753 2.973 7.039 11.680 -0.4353 -0.9030 -0.5799 21618TIP3 H235754 2.931 6.915 11.755 0.6020 -0.3415 0.9773 21619TIP3 OH235755 7.332 1.940 1.768 0.0892 -0.1960 0.5925 21619TIP3 H135756 7.353 1.848 1.783 1.4490 -0.1173 -0.6359 21619TIP3 H235757 7.413 1.978 1.734 -0.8332 1.1659 -0.1763 21620TIP3 OH235758 7.124 10.580 3.602 0.3867 -0.2008 0.2541 21620TIP3 H135759 7.055 10.515 3.595 0.5962 -0.3896 -0.0789 21620TIP3 H235760 7.111 10.620 3.688 -1.8797 1.7422 -0.8793 21621TIP3 OH235761 11.543 0.233 11.031 0.4301 -0.1565 -0.1271 21621TIP3 H135762 11.479 0.288 10.986 0.4140 0.8105 1.0104 21621TIP3 H235763 11.523 0.144 11.003 -0.4781 0.2769 -0.9049 21622TIP3 OH235764 8.505 3.334 2.278 0.2024 -0.3404 0.3799 21622TIP3 H135765 8.421 3.380 2.288 -0.2047 -0.9907 0.0709 21622TIP3 H235766 8.552 3.386 2.213 -0.3679 -0.5078 -0.1824 21623TIP3 OH235767 3.931 8.585 2.515 -0.2648 -0.2413 0.6033 21623TIP3 H135768 3.868 8.634 2.463 2.0386 -0.4611 -2.6903 21623TIP3 H235769 3.884 8.504 2.540 -1.4451 -0.2154 -1.3376 21624TIP3 OH235770 9.688 6.824 14.203 0.3925 -0.1815 -0.4405 21624TIP3 H135771 9.774 6.807 14.165 1.1958 1.5789 0.4440 21624TIP3 H235772 9.701 6.817 14.297 -0.8111 -1.3351 -0.3263 21625TIP3 OH235773 9.641 6.142 4.367 -0.7168 -0.0627 -0.1510 21625TIP3 H135774 9.641 6.160 4.273 -1.6854 -0.5503 -0.2459 21625TIP3 H235775 9.701 6.207 4.403 1.1753 -1.0681 -1.3209 21626TIP3 OH235776 5.825 5.194 10.622 -0.4200 -0.2202 -0.3413 21626TIP3 H135777 5.774 5.168 10.698 -0.3387 -0.7719 -0.4718 21626TIP3 H235778 5.764 5.246 10.569 -0.8937 -1.0014 -0.5716 21627TIP3 OH235779 0.934 5.002 3.770 0.0848 -0.1873 0.1760 21627TIP3 H135780 0.975 4.933 3.718 1.5474 -1.1570 2.4849 21627TIP3 H235781 0.996 5.019 3.841 -1.2878 1.9118 0.9743 21628TIP3 OH235782 0.544 6.542 1.340 -0.1201 0.8848 -0.1000 21628TIP3 H135783 0.537 6.449 1.317 0.3426 1.1338 -1.3201 21628TIP3 H235784 0.521 6.588 1.259 -0.6555 1.8438 0.5821 21629TIP3 OH235785 0.375 6.288 1.728 0.0935 -0.1014 0.6297 21629TIP3 H135786 0.458 6.311 1.687 0.8183 -1.4464 1.3081 21629TIP3 H235787 0.349 6.368 1.775 0.1912 0.8365 -0.8420 21630TIP3 OH235788 6.163 3.045 4.523 0.4685 -0.3148 -0.2040 21630TIP3 H135789 6.235 3.013 4.576 1.9353 -0.7075 -2.3001 21630TIP3 H235790 6.184 3.136 4.505 -0.6316 0.1698 0.8133 21631TIP3 OH235791 9.513 8.430 14.399 0.1165 -0.1241 0.0559 21631TIP3 H135792 9.548 8.459 14.314 -0.1591 -0.6949 -0.2564 21631TIP3 H235793 9.591 8.420 14.454 0.4657 -1.2824 -0.6043 21632TIP3 OH235794 9.893 11.346 14.012 -0.3071 0.6871 -0.2211 21632TIP3 H135795 9.976 11.299 14.013 0.1554 1.4609 -0.6979 21632TIP3 H235796 9.841 11.306 14.082 1.1434 1.3917 1.3195 21633TIP3 OH235797 5.764 2.286 11.735 -0.5849 0.0054 -0.4498 21633TIP3 H135798 5.816 2.336 11.672 0.2036 -0.7957 -0.4482 21633TIP3 H235799 5.690 2.343 11.755 0.2369 1.1400 -0.5233 21634TIP3 OH235800 10.996 0.333 0.885 0.0489 0.0865 0.4173 21634TIP3 H135801 10.974 0.307 0.975 0.6232 -1.3309 0.1713 21634TIP3 H235802 11.045 0.258 0.850 -0.9393 0.2460 -1.3814 21635TIP3 OH235803 2.523 6.215 11.342 0.0884 -0.1164 0.4515 21635TIP3 H135804 2.564 6.283 11.395 -2.4957 0.6905 1.5519 21635TIP3 H235805 2.527 6.249 11.253 0.4973 0.6128 0.7381 21636TIP3 OH235806 12.082 11.971 1.295 0.3048 0.2267 -0.3052 21636TIP3 H135807 12.089 12.012 1.209 0.3609 -0.1877 -0.5003 21636TIP3 H235808 12.054 12.041 1.353 0.9277 0.6639 -0.5317 21637TIP3 OH235809 4.123 5.414 2.031 -0.3856 -0.1284 -0.0830 21637TIP3 H135810 4.032 5.398 2.008 -0.4336 0.7573 -0.5425 21637TIP3 H235811 4.135 5.508 2.020 0.4615 -0.1617 0.4246 21638TIP3 OH235812 8.636 10.374 10.616 0.8863 0.0638 0.4647 21638TIP3 H135813 8.713 10.362 10.672 1.0559 1.1978 0.4835 21638TIP3 H235814 8.602 10.460 10.638 -1.3856 -1.0340 1.6259 21639TIP3 OH235815 2.599 10.491 14.358 -0.0150 0.3269 -0.6826 21639TIP3 H135816 2.667 10.548 14.322 0.3107 -0.0946 -0.7450 21639TIP3 H235817 2.518 10.540 14.346 0.2217 0.6429 -1.0209 21640TIP3 OH235818 6.529 7.644 12.717 0.0746 0.0553 -0.2225 21640TIP3 H135819 6.536 7.702 12.640 0.7188 0.8280 0.4027 21640TIP3 H235820 6.576 7.564 12.691 -1.3532 -0.4672 -1.3198 21641TIP3 OH235821 0.910 6.917 11.773 -0.2040 0.2218 0.1157 21641TIP3 H135822 0.844 6.857 11.808 0.2354 0.5601 1.5727 21641TIP3 H235823 0.902 6.996 11.826 0.0139 1.0280 -1.0187 21642TIP3 OH235824 11.288 9.455 2.299 0.2952 -0.4662 0.2243 21642TIP3 H135825 11.208 9.405 2.315 -0.2089 0.8330 2.1131 21642TIP3 H235826 11.348 9.392 2.259 -1.9311 -1.2473 -2.1991 21643TIP3 OH235827 11.763 3.400 0.546 0.4203 -0.1463 -0.2666 21643TIP3 H135828 11.749 3.379 0.639 1.4826 -0.2449 -0.1160 21643TIP3 H235829 11.696 3.349 0.500 -0.2503 0.0603 0.4519 21644TIP3 OH235830 3.409 8.462 11.656 -0.1974 0.1987 0.6057 21644TIP3 H135831 3.403 8.498 11.745 0.4556 -0.0399 0.7572 21644TIP3 H235832 3.481 8.399 11.661 -1.8011 -1.7435 0.5544 21645TIP3 OH235833 1.952 11.863 6.287 -0.1997 0.3002 -0.0856 21645TIP3 H135834 1.972 11.956 6.297 -1.2573 0.4153 1.0825 21645TIP3 H235835 1.908 11.857 6.202 0.2870 0.7785 -0.3809 21646TIP3 OH235836 8.866 1.850 4.720 0.0748 -0.1408 0.0301 21646TIP3 H135837 8.855 1.794 4.797 1.0958 -0.2432 0.1187 21646TIP3 H235838 8.868 1.789 4.646 0.1047 -0.1253 0.0185 21647TIP3 OH235839 2.743 1.171 14.684 -0.4376 0.7398 -0.0386 21647TIP3 H135840 2.796 1.240 14.643 -0.8098 0.3363 -1.2449 21647TIP3 H235841 2.653 1.204 14.679 -0.7052 -0.0910 -1.2461 21648TIP3 OH235842 6.531 10.387 10.766 -0.9339 0.0466 0.1239 21648TIP3 H135843 6.485 10.434 10.697 -1.9854 -1.6295 -0.3793 21648TIP3 H235844 6.489 10.417 10.847 -0.1763 1.4796 0.0236 21649TIP3 OH235845 0.238 8.570 3.613 0.2948 0.2797 0.0819 21649TIP3 H135846 0.240 8.606 3.524 -1.0024 0.5050 0.1190 21649TIP3 H235847 0.306 8.617 3.660 1.5984 -0.4557 -1.0089 21650TIP3 OH235848 7.255 2.989 9.806 -1.0201 0.5408 -0.0673 21650TIP3 H135849 7.274 3.083 9.799 0.3352 0.2122 -1.5125 21650TIP3 H235850 7.161 2.982 9.791 -1.1286 1.6673 -0.0132 21651TIP3 OH235851 4.648 10.245 1.741 0.3132 -0.4183 0.4272 21651TIP3 H135852 4.574 10.288 1.699 0.6522 0.5766 0.8182 21651TIP3 H235853 4.644 10.155 1.711 -1.9644 -0.7958 1.6310 21652TIP3 OH235854 4.277 2.737 12.513 -0.1762 0.1296 -0.1649 21652TIP3 H135855 4.199 2.707 12.465 -0.2221 0.3387 -0.2237 21652TIP3 H235856 4.300 2.820 12.471 0.2217 -0.0505 -0.3063 21653TIP3 OH235857 9.243 0.827 9.515 -0.2429 -0.4424 0.2412 21653TIP3 H135858 9.228 0.791 9.428 -0.2143 -0.7616 0.3645 21653TIP3 H235859 9.327 0.791 9.542 -0.2047 -0.2673 0.3617 21654TIP3 OH235860 9.887 2.337 10.022 -0.0052 -0.0707 0.7158 21654TIP3 H135861 9.911 2.430 10.013 -2.8692 0.7488 0.5353 21654TIP3 H235862 9.876 2.324 10.116 -1.3630 0.3061 0.6230 21655TIP3 OH235863 9.232 0.857 3.558 0.5573 -0.0291 -0.3961 21655TIP3 H135864 9.162 0.803 3.595 0.3197 0.3087 -0.3538 21655TIP3 H235865 9.301 0.855 3.624 -0.4019 1.7123 0.7274 21656TIP3 OH235866 0.039 5.749 5.682 0.2941 0.3416 -0.0169 21656TIP3 H135867 0.082 5.833 5.669 -1.2592 0.9162 -1.8269 21656TIP3 H235868 0.079 5.691 5.617 0.2987 0.1037 0.1971 21657TIP3 OH235869 2.342 7.429 3.744 -0.3505 -0.3637 -0.1615 21657TIP3 H135870 2.261 7.445 3.792 0.5189 -1.2230 1.7014 21657TIP3 H235871 2.410 7.427 3.812 1.0018 -1.3031 -1.4725 21658TIP3 OH235872 2.780 5.623 15.021 -0.1331 0.0291 -0.1639 21658TIP3 H135873 2.727 5.548 14.997 1.3493 -1.1902 0.2497 21658TIP3 H235874 2.738 5.658 15.100 -0.2068 -1.0478 0.2863 21659TIP3 OH235875 3.558 3.096 4.774 0.5734 0.1255 0.2267 21659TIP3 H135876 3.545 3.027 4.840 0.8770 -0.6017 -0.4649 21659TIP3 H235877 3.528 3.176 4.818 0.4901 -0.3903 1.1462 21660TIP3 OH235878 0.843 3.866 5.630 0.1373 -0.2141 0.2820 21660TIP3 H135879 0.757 3.825 5.619 0.3100 -0.4035 -0.4330 21660TIP3 H235880 0.836 3.916 5.711 -1.3080 1.3853 -0.7716 21661TIP3 OH235881 5.724 2.269 13.056 -0.3229 -0.6080 0.0062 21661TIP3 H135882 5.672 2.349 13.050 0.5809 0.0927 1.0532 21661TIP3 H235883 5.782 2.273 12.979 0.7883 0.5776 0.8464 21662TIP3 OH235884 5.678 3.694 3.526 -0.0806 0.5197 0.3376 21662TIP3 H135885 5.762 3.647 3.524 -0.0668 0.5622 -0.6604 21662TIP3 H235886 5.633 3.665 3.447 -0.5733 1.3022 0.3244 21663TIP3 OH235887 5.422 0.918 10.384 -0.0513 0.6689 0.2723 21663TIP3 H135888 5.367 0.993 10.410 -1.6179 -0.5058 0.5413 21663TIP3 H235889 5.506 0.957 10.359 -0.9867 2.5664 -0.1280 21664TIP3 OH235890 8.217 9.791 9.396 -0.4278 0.7133 0.1197 21664TIP3 H135891 8.296 9.792 9.450 -0.5367 -2.1119 0.4807 21664TIP3 H235892 8.215 9.877 9.353 3.4205 0.5155 -0.7539 21665TIP3 OH235893 7.767 4.367 2.948 -0.0589 0.2136 -0.0314 21665TIP3 H135894 7.793 4.322 2.868 1.2091 -0.3276 0.6512 21665TIP3 H235895 7.680 4.404 2.929 -0.1720 -0.6871 -1.3228 21666TIP3 OH235896 2.143 11.157 1.065 0.3390 0.3801 -0.0987 21666TIP3 H135897 2.176 11.069 1.077 -0.2733 0.1057 -0.3744 21666TIP3 H235898 2.087 11.151 0.987 -2.3803 0.2310 1.7390 21667TIP3 OH235899 11.117 9.703 1.337 -0.0665 -0.2052 0.9372 21667TIP3 H135900 11.176 9.769 1.373 -1.2596 0.7183 1.2399 21667TIP3 H235901 11.148 9.621 1.374 0.2434 0.4228 2.1222 21668TIP3 OH235902 2.417 2.658 14.541 0.7223 0.4937 0.4823 21668TIP3 H135903 2.392 2.627 14.454 -0.7209 0.4805 0.8871 21668TIP3 H235904 2.393 2.750 14.542 1.1167 0.5978 0.7315 21669TIP3 OH235905 3.691 9.489 11.989 -0.5903 -0.5920 -0.5164 21669TIP3 H135906 3.597 9.467 11.992 -1.1341 1.5224 -0.4446 21669TIP3 H235907 3.716 9.498 12.081 -1.3566 2.6061 -0.5157 21670TIP3 OH235908 2.009 0.113 0.194 -0.5762 0.2376 0.9602 21670TIP3 H135909 2.017 0.107 0.098 -0.2135 -0.9203 1.0519 21670TIP3 H235910 2.051 0.196 0.216 -2.3564 1.4781 -0.0524 21671TIP3 OH235911 9.305 4.116 3.927 0.0552 0.2168 -0.8761 21671TIP3 H135912 9.379 4.119 3.987 0.6453 -0.2770 -1.5604 21671TIP3 H235913 9.294 4.024 3.905 -1.2639 0.1821 -0.2028 21672TIP3 OH235914 1.844 4.583 14.007 0.5923 -0.3143 -0.2315 21672TIP3 H135915 1.898 4.558 14.082 -0.0292 0.0431 0.3432 21672TIP3 H235916 1.887 4.661 13.971 -0.6474 1.2235 1.4808 21673TIP3 OH235917 5.105 7.417 0.218 -0.2051 0.0520 0.6015 21673TIP3 H135918 5.058 7.359 0.158 0.4132 1.5822 -1.4652 21673TIP3 H235919 5.083 7.505 0.190 0.9791 0.8345 1.9594 21674TIP3 OH235920 7.257 0.606 4.239 0.8094 -0.6200 -0.3577 21674TIP3 H135921 7.242 0.662 4.162 1.4753 -1.1065 -0.8482 21674TIP3 H235922 7.219 0.655 4.312 -1.4580 -0.9246 -1.2422 21675TIP3 OH235923 11.929 4.565 14.536 -0.1558 0.0097 0.2959 21675TIP3 H135924 11.940 4.536 14.626 0.1838 -0.1315 0.2147 21675TIP3 H235925 11.890 4.490 14.491 0.5051 -0.2559 0.1371 21676TIP3 OH235926 4.861 5.122 3.455 0.0261 -0.0005 0.2123 21676TIP3 H135927 4.793 5.177 3.415 1.3971 2.6482 1.3293 21676TIP3 H235928 4.814 5.043 3.481 -2.0023 0.4803 -1.6509 21677TIP3 OH235929 7.698 5.959 4.219 0.5567 0.0565 0.2205 21677TIP3 H135930 7.786 5.949 4.253 0.9815 1.7231 -0.2955 21677TIP3 H235931 7.687 5.885 4.159 2.2673 0.7543 -1.0209 21678TIP3 OH235932 3.295 2.679 4.987 -0.4450 0.4733 -0.2827 21678TIP3 H135933 3.296 2.616 4.915 1.9794 -1.9778 1.6898 21678TIP3 H235934 3.210 2.667 5.029 0.0086 -1.6753 0.1130 21679TIP3 OH235935 1.079 10.622 15.284 0.3618 -0.0206 0.0139 21679TIP3 H135936 1.109 10.620 15.193 -0.0766 -0.1781 -0.1323 21679TIP3 H235937 1.089 10.532 15.314 -0.7968 -0.2788 -0.3225 21680TIP3 OH235938 5.878 1.234 9.271 -0.3011 -0.0707 0.2026 21680TIP3 H135939 5.935 1.256 9.197 -0.3097 2.0438 0.7632 21680TIP3 H235940 5.793 1.272 9.247 -0.2623 0.7890 1.3251 21681TIP3 OH235941 10.661 11.251 1.138 -0.0429 -0.6460 0.2498 21681TIP3 H135942 10.706 11.290 1.213 0.7535 -2.2343 0.6442 21681TIP3 H235943 10.685 11.306 1.064 -0.0108 0.3566 0.9732 21682TIP3 OH235944 10.769 11.171 2.875 0.0545 -0.5956 -0.3286 21682TIP3 H135945 10.761 11.248 2.931 1.1758 0.3617 -1.4325 21682TIP3 H235946 10.854 11.134 2.898 0.4476 -0.2947 -1.2377 21683TIP3 OH235947 1.954 10.079 14.962 0.3298 -1.1117 -0.4496 21683TIP3 H135948 2.029 10.054 15.016 1.6555 0.2080 -1.6014 21683TIP3 H235949 1.932 10.167 14.992 1.2460 -0.2614 -2.1588 21684TIP3 OH235950 10.717 3.524 3.437 0.4357 -0.2320 0.1275 21684TIP3 H135951 10.723 3.429 3.448 -1.1360 -0.5045 -1.0663 21684TIP3 H235952 10.640 3.537 3.381 1.2257 1.6771 -0.6020 21685TIP3 OH235953 0.045 7.630 3.952 -0.2411 -0.3146 -0.1337 21685TIP3 H135954 0.131 7.632 3.909 -0.5102 1.5269 -0.6836 21685TIP3 H235955 12.109 7.668 3.887 -0.7549 2.0371 1.5858 21686TIP3 OH235956 6.309 2.039 10.257 0.0061 -0.7592 -0.4042 21686TIP3 H135957 6.240 2.103 10.271 0.0718 -0.6401 -0.6204 21686TIP3 H235958 6.382 2.071 10.310 0.5982 0.2342 -1.7825 21687TIP3 OH235959 0.630 10.641 0.277 0.0112 -0.5203 -1.0453 21687TIP3 H135960 0.715 10.651 0.235 0.6130 -3.2811 -0.6156 21687TIP3 H235961 0.567 10.644 0.204 0.5763 0.0299 -1.5215 21688TIP3 OH235962 0.684 7.467 13.670 -0.5487 0.2620 -0.3322 21688TIP3 H135963 0.718 7.387 13.709 -0.0646 0.7276 0.2205 21688TIP3 H235964 0.759 7.505 13.624 -1.6246 -1.5248 -3.9554 21689TIP3 OH235965 0.147 3.416 3.812 -0.6749 -0.1157 0.3626 21689TIP3 H135966 0.092 3.426 3.889 0.0859 -0.2828 0.9458 21689TIP3 H235967 0.138 3.324 3.787 0.1582 -0.4179 1.1138 21690TIP3 OH235968 1.163 1.582 2.579 -0.2953 -0.1465 0.3822 21690TIP3 H135969 1.068 1.571 2.581 -0.1265 -1.9975 -0.2885 21690TIP3 H235970 1.181 1.614 2.491 -0.2587 -0.1581 0.3857 21691TIP3 OH235971 9.891 6.989 0.224 0.0572 -0.0651 -0.4453 21691TIP3 H135972 9.842 7.043 0.285 0.2035 -0.8288 0.3756 21691TIP3 H235973 9.829 6.967 0.155 -1.1597 -1.9623 1.1502 21692TIP3 OH235974 1.056 1.847 12.166 -0.1219 0.1792 0.0200 21692TIP3 H135975 1.069 1.753 12.179 0.6047 -0.2303 -2.8593 21692TIP3 H235976 1.142 1.886 12.180 0.0045 0.1240 -0.5534 21693TIP3 OH235977 1.929 6.477 11.249 0.5700 0.1004 0.5810 21693TIP3 H135978 1.884 6.417 11.189 1.3505 -0.4041 0.4848 21693TIP3 H235979 2.018 6.483 11.215 1.6235 -1.7364 2.7309 21694TIP3 OH235980 5.812 5.417 4.075 -0.6381 0.2449 -0.4330 21694TIP3 H135981 5.876 5.452 4.012 1.3045 -0.3438 1.1219 21694TIP3 H235982 5.775 5.341 4.030 -1.3362 1.3994 -1.9187 21695TIP3 OH235983 9.658 9.744 15.196 0.4432 0.4494 -0.5136 21695TIP3 H135984 9.693 9.671 15.247 0.3313 -0.1172 -1.2450 21695TIP3 H235985 9.646 9.814 15.261 0.4679 -0.2002 0.2087 21696TIP3 OH235986 11.901 1.200 9.513 -0.0278 -0.6341 -0.0497 21696TIP3 H135987 11.972 1.157 9.465 -0.6434 -0.8085 -0.8351 21696TIP3 H235988 11.891 1.285 9.470 0.9661 0.1958 1.2895 21697TIP3 OH235989 12.122 10.627 11.855 -0.3568 0.1134 0.6988 21697TIP3 H135990 12.035 10.602 11.885 -2.1166 0.6029 -3.2794 21697TIP3 H235991 0.035 10.547 11.817 -0.3259 0.5052 -0.1367 21698TIP3 OH235992 11.749 7.690 11.799 0.0876 -0.3271 0.4483 21698TIP3 H135993 11.783 7.668 11.712 2.1390 -0.4254 1.2373 21698TIP3 H235994 11.773 7.782 11.812 -2.0584 0.3360 0.1114 21699TIP3 OH235995 1.674 6.514 1.320 -0.0271 0.4736 -0.2244 21699TIP3 H135996 1.734 6.589 1.324 -0.7935 1.0402 1.2411 21699TIP3 H235997 1.724 6.447 1.274 1.0570 1.5344 -0.6709 21700TIP3 OH235998 0.653 9.125 13.409 0.1016 -0.1464 -0.4281 21700TIP3 H135999 0.712 9.159 13.476 0.4841 -1.2683 -0.1639 21700TIP3 H236000 0.583 9.082 13.458 0.4177 -1.0294 -0.7191 21701TIP3 OH236001 10.621 12.058 11.120 -0.2615 0.1755 -0.0986 21701TIP3 H136002 10.700 12.087 11.075 -0.1354 0.7334 0.4801 21701TIP3 H236003 10.570 0.014 11.135 -1.6839 -0.3332 -1.8374 21702TIP3 OH236004 11.499 10.176 10.198 0.0765 0.2218 -0.4934 21702TIP3 H136005 11.484 10.257 10.149 1.8363 1.0530 0.2344 21702TIP3 H236006 11.518 10.111 10.131 -3.7367 -0.3179 -1.2863 21703TIP3 OH236007 4.986 8.281 13.501 0.6361 0.2480 0.0965 21703TIP3 H136008 5.079 8.289 13.519 1.0988 0.1828 -1.9333 21703TIP3 H236009 4.969 8.348 13.434 -0.0285 -1.7550 -1.8861 21704TIP3 OH236010 10.570 5.795 11.192 0.0227 0.0635 -0.2299 21704TIP3 H136011 10.499 5.835 11.242 -1.0307 -1.7509 -0.1680 21704TIP3 H236012 10.614 5.737 11.254 0.4150 -0.1841 -0.7316 21705TIP3 OH236013 5.642 4.071 5.232 0.0910 -0.4559 0.0469 21705TIP3 H136014 5.720 4.046 5.183 1.0759 1.0808 0.7714 21705TIP3 H236015 5.673 4.088 5.321 -0.7653 1.6464 -0.0076 21706TIP3 OH236016 8.125 1.336 2.853 -0.0269 -0.2144 -0.4944 21706TIP3 H136017 8.092 1.300 2.935 1.0739 -0.4452 -0.1390 21706TIP3 H236018 8.147 1.427 2.874 1.5609 -0.6534 -0.1391 21707TIP3 OH236019 1.087 2.492 4.365 0.6058 0.2191 0.1273 21707TIP3 H136020 1.039 2.560 4.413 0.4372 -0.6088 1.1728 21707TIP3 H236021 1.134 2.539 4.297 0.1750 1.3356 0.5788 21708TIP3 OH236022 1.692 10.166 0.957 0.0253 0.4941 0.2925 21708TIP3 H136023 1.596 10.160 0.953 -0.0548 -0.1616 2.3341 21708TIP3 H236024 1.712 10.250 0.916 -1.3634 0.3846 -0.6962 21709TIP3 OH236025 3.032 0.280 10.810 0.0325 0.7708 -0.0321 21709TIP3 H136026 2.966 0.216 10.838 -1.0065 0.5651 -2.6745 21709TIP3 H236027 3.003 0.307 10.723 2.5341 2.0139 -0.5533 21710TIP3 OH236028 11.008 2.470 10.186 0.0082 0.0648 0.2363 21710TIP3 H136029 10.971 2.542 10.136 1.5489 0.5359 -0.2921 21710TIP3 H236030 10.986 2.392 10.137 -1.6409 0.1546 0.7893 21711TIP3 OH236031 1.372 10.107 14.480 0.1908 -0.1071 -0.1306 21711TIP3 H136032 1.361 10.171 14.551 2.0528 -0.3931 0.4841 21711TIP3 H236033 1.307 10.039 14.498 2.1602 -1.4261 2.8106 21712TIP3 OH236034 3.148 2.333 11.935 0.5029 -0.4815 0.1703 21712TIP3 H136035 3.059 2.308 11.962 0.3277 -0.6972 -0.5916 21712TIP3 H236036 3.179 2.389 12.006 -0.5605 0.2924 0.0537 21713TIP3 OH236037 8.005 5.323 9.649 0.9837 0.0993 -0.1897 21713TIP3 H136038 8.019 5.250 9.589 0.3266 -0.0900 -0.1184 21713TIP3 H236039 8.030 5.401 9.599 -2.5379 0.3062 -1.9127 21714TIP3 OH236040 4.762 1.157 2.843 0.3965 -0.4041 0.1995 21714TIP3 H136041 4.769 1.085 2.906 0.6218 0.1288 0.7916 21714TIP3 H236042 4.821 1.132 2.771 -0.1754 -1.2120 -0.0118 21715TIP3 OH236043 11.058 4.453 2.001 0.4884 -0.1354 -0.3463 21715TIP3 H136044 11.138 4.431 2.049 1.0229 -0.4928 -1.3621 21715TIP3 H236045 11.049 4.382 1.937 -1.4673 -0.9224 0.7007 21716TIP3 OH236046 1.067 9.576 9.566 -0.3307 -0.5827 0.0436 21716TIP3 H136047 1.096 9.667 9.570 0.4929 -0.8596 0.7458 21716TIP3 H236048 1.010 9.572 9.490 0.4563 0.2857 -0.6091 21717TIP3 OH236049 1.080 5.482 15.385 -0.1786 -0.2476 0.0371 21717TIP3 H136050 1.086 5.392 15.353 -0.2415 -0.8010 1.4725 21717TIP3 H236051 1.123 5.479 0.010 0.9918 1.3984 -0.4491 21718TIP3 OH236052 9.701 8.061 14.243 -0.0933 0.3513 -0.7115 21718TIP3 H136053 9.627 8.096 14.193 0.8662 0.6774 -1.9618 21718TIP3 H236054 9.711 8.121 14.317 -1.0855 0.2869 -0.5183 21719TIP3 OH236055 1.458 10.209 6.026 0.0857 -0.0821 -0.1243 21719TIP3 H136056 1.498 10.169 6.103 1.7955 0.3062 -0.7847 21719TIP3 H236057 1.507 10.290 6.013 0.4074 -0.5469 -2.1163 21720TIP3 OH236058 11.589 7.925 5.307 -0.6250 -0.4824 0.2051 21720TIP3 H136059 11.519 7.909 5.244 0.8962 2.0204 -2.3318 21720TIP3 H236060 11.610 7.838 5.342 -2.8191 -1.7064 -1.2863 21721TIP3 OH236061 4.654 7.037 11.861 0.2213 -0.3113 -0.5291 21721TIP3 H136062 4.681 6.949 11.838 0.9965 -0.0104 -0.8206 21721TIP3 H236063 4.581 7.025 11.921 0.6662 -1.1593 -0.1396 21722TIP3 OH236064 11.322 9.939 14.997 0.3119 -0.5936 0.2928 21722TIP3 H136065 11.415 9.923 14.982 -0.0700 -1.2302 -1.6246 21722TIP3 H236066 11.307 9.908 15.087 1.7223 -1.5366 0.2397 21723TIP3 OH236067 12.008 5.359 14.906 0.7057 0.1076 -0.2877 21723TIP3 H136068 12.083 5.309 14.875 -1.1057 -2.6904 -0.5318 21723TIP3 H236069 12.017 5.444 14.865 2.9546 -0.6341 -1.4704 21724TIP3 OH236070 5.937 10.691 1.521 0.5294 0.1068 0.2264 21724TIP3 H136071 5.927 10.598 1.500 -0.1267 -0.1291 1.4664 21724TIP3 H236072 6.013 10.720 1.471 0.5772 -1.0340 -0.3768 21725TIP3 OH236073 0.443 4.313 1.022 -0.7444 -0.1694 -0.3156 21725TIP3 H136074 0.478 4.388 1.071 -0.2601 -0.4968 -0.1576 21725TIP3 H236075 0.494 4.310 0.942 -0.7709 -0.3238 -0.3268 21726TIP3 OH236076 6.205 1.999 11.505 0.1386 0.2017 0.1808 21726TIP3 H136077 6.179 1.948 11.428 0.0911 -1.4442 1.2259 21726TIP3 H236078 6.126 2.001 11.560 0.2679 1.0420 0.3406 21727TIP3 OH236079 5.231 3.727 2.117 -0.7687 0.5118 0.3931 21727TIP3 H136080 5.295 3.792 2.088 -0.5691 -0.6617 -1.9477 21727TIP3 H236081 5.282 3.666 2.170 -0.5899 1.2078 1.0491 21728TIP3 OH236082 2.531 4.642 11.876 0.3854 -0.5225 -0.3068 21728TIP3 H136083 2.616 4.608 11.902 1.0858 2.4032 1.7501 21728TIP3 H236084 2.544 4.674 11.786 0.4414 -2.9371 -1.2379 21729TIP3 OH236085 3.197 10.985 14.876 0.4797 -0.1635 0.1411 21729TIP3 H136086 3.279 10.935 14.875 -0.7692 -2.3918 -1.5363 21729TIP3 H236087 3.133 10.925 14.914 -0.6523 1.0595 0.2286 21730TIP3 OH236088 1.173 3.695 1.233 0.0823 0.2674 -0.2902 21730TIP3 H136089 1.149 3.785 1.256 -1.8305 -0.2384 -0.1882 21730TIP3 H236090 1.255 3.680 1.282 0.6404 2.0384 -0.5883 21731TIP3 OH236091 5.334 6.417 13.217 -0.6451 -0.2066 0.7343 21731TIP3 H136092 5.391 6.464 13.155 -1.8605 0.0850 -0.2119 21731TIP3 H236093 5.393 6.388 13.286 0.2483 2.4026 1.1893 21732TIP3 OH236094 3.424 6.245 13.492 0.1355 -0.5008 -0.2471 21732TIP3 H136095 3.330 6.260 13.480 0.2249 -0.2819 -0.6949 21732TIP3 H236096 3.461 6.253 13.404 0.6821 0.1853 0.0385 21733TIP3 OH236097 3.115 10.894 10.122 -0.2175 0.0071 -0.8380 21733TIP3 H136098 3.142 10.805 10.099 1.8322 0.5112 -0.5397 21733TIP3 H236099 3.101 10.937 10.038 1.9909 0.2961 -1.1224 21734TIP3 OH236100 0.068 1.167 4.371 0.3587 -0.3776 0.0662 21734TIP3 H136101 0.137 1.114 4.331 0.4252 -0.0278 -0.2860 21734TIP3 H236102 12.117 1.107 4.377 0.1160 -0.2435 -1.2489 21735TIP3 OH236103 3.378 5.510 13.756 -0.4893 0.5239 0.8080 21735TIP3 H136104 3.409 5.419 13.761 2.3651 1.2276 -1.3847 21735TIP3 H236105 3.430 5.556 13.823 1.0506 1.1575 -0.7478 21736TIP3 OH236106 5.739 9.310 13.739 -0.7829 0.3064 0.1115 21736TIP3 H136107 5.798 9.355 13.679 0.2403 0.3330 1.0977 21736TIP3 H236108 5.662 9.290 13.687 0.6264 -0.9598 -1.6225 21737TIP3 OH236109 3.564 1.269 5.630 -0.8510 -0.0862 -0.8133 21737TIP3 H136110 3.553 1.174 5.634 -3.1650 0.1397 -0.2833 21737TIP3 H236111 3.605 1.292 5.713 0.4652 -0.6746 -1.2791 21738TIP3 OH236112 7.405 2.785 13.946 -0.4652 0.4378 -0.2681 21738TIP3 H136113 7.362 2.764 13.863 -0.8590 -3.3157 0.7012 21738TIP3 H236114 7.399 2.880 13.952 -1.3143 0.7965 -4.0111 21739TIP3 OH236115 9.737 0.722 13.383 0.4772 0.1920 0.1493 21739TIP3 H136116 9.746 0.815 13.363 -2.2445 0.7166 0.9646 21739TIP3 H236117 9.742 0.717 13.479 -0.3626 -0.3390 0.1774 21740TIP3 OH236118 5.016 9.952 4.219 0.1564 0.0644 -0.6000 21740TIP3 H136119 4.975 9.866 4.219 1.8233 -0.8548 1.6073 21740TIP3 H236120 5.042 9.967 4.129 0.6261 -2.2031 -0.9105 21741TIP3 OH236121 5.965 1.227 8.439 -0.3955 -0.0387 -0.0471 21741TIP3 H136122 5.875 1.241 8.409 -0.2853 0.4564 -0.1643 21741TIP3 H236123 6.016 1.294 8.394 -0.2686 0.9406 1.4492 21742TIP3 OH236124 4.942 9.775 13.856 -0.5993 -0.2794 0.1333 21742TIP3 H136125 4.915 9.712 13.789 0.0560 -0.2816 -0.1374 21742TIP3 H236126 4.938 9.860 13.811 0.4657 -0.3469 -0.1180 21743TIP3 OH236127 7.967 1.664 3.690 -0.4725 0.0163 0.1718 21743TIP3 H136128 7.879 1.677 3.724 -1.0639 3.6950 -2.1620 21743TIP3 H236129 7.959 1.588 3.632 -2.5784 1.0177 -1.0047 21744TIP3 OH236130 2.416 11.894 5.841 -0.1889 0.3653 0.2432 21744TIP3 H136131 2.371 11.978 5.849 -1.0075 0.0553 -0.8356 21744TIP3 H236132 2.372 11.837 5.905 -0.7558 0.3126 -0.1832 21745TIP3 OH236133 9.158 4.297 3.828 -0.2437 -0.1163 0.4850 21745TIP3 H136134 9.207 4.224 3.866 0.5818 0.2529 0.1246 21745TIP3 H236135 9.179 4.372 3.884 -1.0091 -0.1122 0.7904 21746TIP3 OH236136 9.280 11.329 8.961 1.0150 -0.0720 0.7670 21746TIP3 H136137 9.236 11.368 8.885 0.3595 -0.8558 0.7229 21746TIP3 H236138 9.360 11.291 8.925 1.1039 0.2579 0.6156 21747TIP3 OH236139 11.859 9.699 9.751 -0.6963 -0.3280 0.0949 21747TIP3 H136140 11.834 9.784 9.715 -0.4372 -0.7410 -1.1132 21747TIP3 H236141 11.820 9.698 9.838 1.7193 2.2146 1.3653 21748TIP3 OH236142 1.178 9.145 2.720 0.0214 0.1545 -0.1566 21748TIP3 H136143 1.268 9.151 2.750 -0.1559 -0.9360 0.6586 21748TIP3 H236144 1.184 9.144 2.625 0.9304 -0.7019 -0.0996 21749TIP3 OH236145 7.714 7.672 4.915 0.3444 -0.3353 0.1176 21749TIP3 H136146 7.745 7.618 4.988 -0.2163 -1.1320 -0.2202 21749TIP3 H236147 7.685 7.609 4.850 0.7789 0.3703 -0.7790 21750TIP3 OH236148 1.148 8.767 4.783 -0.0012 -0.1556 -0.5923 21750TIP3 H136149 1.235 8.796 4.758 -0.8514 1.6519 -1.6018 21750TIP3 H236150 1.159 8.674 4.805 1.7782 -0.5020 -2.7069 21751TIP3 OH236151 0.690 2.373 10.573 0.3107 -0.3155 -0.2766 21751TIP3 H136152 0.733 2.372 10.487 0.4493 1.8123 -0.2720 21751TIP3 H236153 0.748 2.323 10.630 0.0991 -1.9781 -1.4287 21752TIP3 OH236154 0.956 8.795 2.440 -0.3388 -0.1014 -0.2158 21752TIP3 H136155 0.952 8.713 2.391 -0.2725 -0.5661 0.5546 21752TIP3 H236156 1.032 8.786 2.498 -1.1638 -0.0790 0.8946 21753TIP3 OH236157 0.934 4.919 0.550 0.1379 -0.1812 0.4989 21753TIP3 H136158 1.029 4.912 0.564 0.3650 -1.8772 -1.3972 21753TIP3 H236159 0.895 4.875 0.624 0.8803 -0.4681 0.7305 21754TIP3 OH236160 3.362 1.030 0.709 -0.6554 0.3291 -0.0383 21754TIP3 H136161 3.419 1.011 0.784 -1.9777 -2.6119 0.3672 21754TIP3 H236162 3.401 0.981 0.636 -0.4124 1.6624 -0.8301 21755TIP3 OH236163 9.730 9.792 3.262 0.0907 -0.1862 -0.4953 21755TIP3 H136164 9.743 9.698 3.258 1.8530 -0.1815 2.3687 21755TIP3 H236165 9.640 9.803 3.291 0.1144 -1.0251 -0.0822 21756TIP3 OH236166 3.547 0.886 12.492 0.0906 0.7568 -0.2687 21756TIP3 H136167 3.468 0.937 12.472 -0.2751 0.5938 0.7208 21756TIP3 H236168 3.614 0.922 12.434 -1.0732 -0.1496 -2.2811 21757TIP3 OH236169 4.026 1.325 4.470 0.3050 -0.2459 0.0047 21757TIP3 H136170 4.087 1.256 4.496 -1.2669 -1.1190 1.5748 21757TIP3 H236171 4.054 1.402 4.519 1.5378 0.0391 -1.0963 21758TIP3 OH236172 3.522 11.017 11.803 0.0358 0.3047 0.3780 21758TIP3 H136173 3.507 11.083 11.870 1.1710 0.7684 0.2045 21758TIP3 H236174 3.608 10.981 11.824 -0.2164 -0.5447 -0.0073 21759TIP3 OH236175 9.875 2.960 3.837 -0.3433 -0.0394 0.3414 21759TIP3 H136176 9.887 2.920 3.751 1.4468 -0.5739 0.7983 21759TIP3 H236177 9.848 3.050 3.817 2.0201 0.5007 -0.9076 21760TIP3 OH236178 0.133 0.142 1.352 -0.5490 0.4140 -0.0663 21760TIP3 H136179 0.040 0.127 1.371 -0.1770 0.0858 1.7412 21760TIP3 H236180 0.168 0.177 1.434 0.9385 0.4717 -0.7005 21761TIP3 OH236181 0.864 8.642 1.702 0.3238 -0.3713 0.5055 21761TIP3 H136182 0.820 8.631 1.617 -0.2126 0.8668 0.6036 21761TIP3 H236183 0.866 8.736 1.716 0.6349 -0.5489 1.7710 21762TIP3 OH236184 1.302 11.939 5.068 0.4244 0.1579 0.2071 21762TIP3 H136185 1.244 11.967 5.138 0.7788 0.0907 0.5307 21762TIP3 H236186 1.371 11.888 5.112 0.5893 0.0237 -0.1988 21763TIP3 OH236187 9.288 0.636 3.823 -0.3824 -0.1895 -0.0180 21763TIP3 H136188 9.227 0.564 3.806 0.4702 -1.3505 1.6230 21763TIP3 H236189 9.373 0.600 3.800 -0.2009 1.2564 -1.8163 21764TIP3 OH236190 1.225 1.578 15.067 -0.2864 0.3829 -0.6915 21764TIP3 H136191 1.289 1.550 15.001 1.8096 0.7275 1.0810 21764TIP3 H236192 1.141 1.576 15.021 0.4801 -3.2384 -2.2850 21765TIP3 OH236193 6.662 2.156 10.177 -0.2919 0.1051 0.1331 21765TIP3 H136194 6.650 2.136 10.270 0.0619 -0.7041 0.0141 21765TIP3 H236195 6.621 2.082 10.132 -1.1667 0.8841 -0.3735 21766TIP3 OH236196 9.439 3.687 5.230 -0.4536 0.1048 -0.2911 21766TIP3 H136197 9.399 3.600 5.236 0.4543 -0.2767 0.5268 21766TIP3 H236198 9.450 3.714 5.321 0.2120 0.6341 -0.5265 21767TIP3 OH236199 11.079 11.602 2.097 0.8443 -0.4739 -0.2718 21767TIP3 H136200 11.010 11.539 2.116 0.5098 -0.1979 -0.5460 21767TIP3 H236201 11.134 11.560 2.032 0.9631 -0.7132 -0.0209 21768TIP3 OH236202 4.633 4.558 10.202 0.4223 0.4816 0.4204 21768TIP3 H136203 4.574 4.486 10.225 0.7444 -0.2640 -0.9515 21768TIP3 H236204 4.664 4.536 10.114 1.0801 1.9538 0.2559 21769TIP3 OH236205 11.883 5.383 10.092 0.6755 -0.4639 0.0908 21769TIP3 H136206 11.824 5.458 10.095 0.6513 -0.4530 3.5134 21769TIP3 H236207 11.964 5.417 10.055 0.0055 0.7087 -0.3391 21770TIP3 OH236208 7.856 10.505 14.190 0.5008 -0.5444 0.5947 21770TIP3 H136209 7.933 10.466 14.230 1.1574 0.6442 0.5288 21770TIP3 H236210 7.805 10.539 14.263 1.6072 1.4590 0.4934 21771TIP3 OH236211 8.481 1.019 9.474 -0.3455 -0.1238 0.2345 21771TIP3 H136212 8.503 1.020 9.381 0.6706 -0.1053 0.4679 21771TIP3 H236213 8.431 0.938 9.485 -1.9143 0.6779 -0.6265 21772TIP3 OH236214 11.863 3.048 10.769 -0.0592 0.4075 -0.8922 21772TIP3 H136215 11.816 2.999 10.837 -1.7968 0.7515 -1.8072 21772TIP3 H236216 11.941 2.995 10.751 0.4779 0.3120 1.3566 21773TIP3 OH236217 5.307 4.803 11.670 -0.4469 1.0438 -0.1864 21773TIP3 H136218 5.228 4.853 11.649 0.1834 2.2025 0.1357 21773TIP3 H236219 5.341 4.774 11.585 -0.2228 2.1140 -0.4728 21774TIP3 OH236220 11.638 8.048 4.250 -0.4555 -0.3812 0.7365 21774TIP3 H136221 11.642 8.020 4.341 0.3982 -1.2764 0.4377 21774TIP3 H236222 11.729 8.051 4.221 -0.5466 2.0168 0.5161 21775TIP3 OH236223 5.469 9.797 10.421 -0.2265 0.2556 -0.7285 21775TIP3 H136224 5.443 9.770 10.510 -1.9116 1.0650 -0.9303 21775TIP3 H236225 5.491 9.889 10.429 -1.4167 0.6118 -1.3155 21776TIP3 OH236226 6.496 0.818 15.411 -0.0876 0.6389 0.6740 21776TIP3 H136227 6.483 0.912 15.427 -1.1009 0.6385 -0.0069 21776TIP3 H236228 6.471 0.776 0.033 3.6390 1.0987 2.2082 21777TIP3 OH236229 2.594 2.262 12.679 0.1115 0.1027 0.0098 21777TIP3 H136230 2.601 2.167 12.676 -1.3433 -0.2716 3.5640 21777TIP3 H236231 2.504 2.280 12.653 0.6813 0.6891 -1.7072 21778TIP3 OH236232 10.378 8.437 1.449 -0.0634 -0.2754 -0.0248 21778TIP3 H136233 10.471 8.416 1.450 -0.0820 -0.5743 -1.5638 21778TIP3 H236234 10.334 8.359 1.482 0.2454 0.0432 1.1627 21779TIP3 OH236235 11.451 6.199 14.408 -0.0551 0.0144 -0.3504 21779TIP3 H136236 11.478 6.183 14.318 1.2787 -2.4393 0.4051 21779TIP3 H236237 11.394 6.125 14.430 -0.4667 0.6463 0.7880 21780TIP3 OH236238 1.804 11.228 12.545 0.0355 -0.3389 0.3521 21780TIP3 H136239 1.777 11.137 12.555 2.3303 -1.4050 -2.0083 21780TIP3 H236240 1.751 11.262 12.473 -1.8608 0.7713 2.1527 21781TIP3 OH236241 0.828 5.961 12.407 0.5603 0.2103 -0.7320 21781TIP3 H136242 0.733 5.944 12.405 0.4162 0.0782 2.4918 21781TIP3 H236243 0.836 6.050 12.439 1.5424 0.0851 -0.5992 21782TIP3 OH236244 3.758 4.504 13.241 -0.1020 -0.4514 0.2621 21782TIP3 H136245 3.780 4.432 13.181 0.3224 -2.1180 2.3220 21782TIP3 H236246 3.712 4.462 13.313 -2.9838 1.8595 -0.0333 21783TIP3 OH236247 3.984 3.346 11.240 0.6715 -0.2353 -0.3959 21783TIP3 H136248 4.032 3.351 11.323 -2.1341 0.0799 1.3371 21783TIP3 H236249 3.955 3.255 11.234 -1.9216 0.4183 0.7805 21784TIP3 OH236250 3.176 6.373 14.149 0.2363 -0.1895 -0.1257 21784TIP3 H136251 3.203 6.281 14.149 1.1038 0.0510 1.0293 21784TIP3 H236252 3.242 6.418 14.201 -0.0824 1.1287 -0.8185 21785TIP3 OH236253 8.350 0.162 13.599 0.3711 -0.3047 0.1478 21785TIP3 H136254 8.302 0.090 13.557 -0.0723 0.8370 -1.3898 21785TIP3 H236255 8.373 0.221 13.527 2.6633 0.0305 1.0643 21786TIP3 OH236256 0.219 4.738 11.975 0.5143 -0.2185 0.1486 21786TIP3 H136257 0.194 4.798 11.905 -0.3443 1.2238 1.6220 21786TIP3 H236258 0.161 4.662 11.962 -0.0675 0.2898 -0.3442 21787TIP3 OH236259 10.862 2.693 13.429 0.7504 -0.4025 0.3352 21787TIP3 H136260 10.833 2.656 13.512 -0.8319 -0.7761 -0.3472 21787TIP3 H236261 10.830 2.631 13.363 1.3827 0.2408 -0.5994 21788TIP3 OH236262 11.421 0.661 2.135 -0.6769 -0.1825 0.0962 21788TIP3 H136263 11.360 0.734 2.125 0.0145 0.6206 1.3842 21788TIP3 H236264 11.498 0.700 2.176 1.3971 -0.8294 -2.8395 21789TIP3 OH236265 6.663 2.569 4.308 -0.4569 0.5472 0.6624 21789TIP3 H136266 6.642 2.502 4.373 -0.4841 -0.1148 -0.0220 21789TIP3 H236267 6.700 2.641 4.359 -0.9704 0.2468 1.4674 21790TIP3 OH236268 9.722 3.834 14.604 -0.0541 0.3952 0.1563 21790TIP3 H136269 9.701 3.834 14.511 0.1194 0.0301 0.1166 21790TIP3 H236270 9.707 3.925 14.632 -1.2567 0.2583 0.0372 21791TIP3 OH236271 9.772 9.575 15.453 0.6153 -0.7988 0.3554 21791TIP3 H136272 9.825 9.536 0.061 2.6900 0.1263 -0.6398 21791TIP3 H236273 9.810 9.542 15.371 0.4088 0.7827 -0.4247 21792TIP3 OH236274 1.323 2.041 11.848 0.2887 -0.0136 0.4844 21792TIP3 H136275 1.320 2.085 11.933 -0.8801 0.6854 0.1014 21792TIP3 H236276 1.400 2.078 11.804 0.1526 0.5708 0.7338 21793TIP3 OH236277 2.139 10.618 4.053 -0.6320 0.0157 -0.0494 21793TIP3 H136278 2.210 10.559 4.027 -1.1883 0.0055 -1.6113 21793TIP3 H236279 2.097 10.643 3.971 -0.6146 2.3505 0.5782 21794TIP3 OH236280 8.747 11.045 1.949 -0.1497 0.2571 0.2586 21794TIP3 H136281 8.814 11.049 2.017 -0.6682 1.1306 0.7382 21794TIP3 H236282 8.675 10.996 1.989 -0.8879 1.7065 0.7454 21795TIP3 OH236283 4.161 9.445 0.031 0.6153 0.1580 -0.0756 21795TIP3 H136284 4.225 9.388 15.450 -0.7778 -1.7953 0.3295 21795TIP3 H236285 4.198 9.463 0.117 0.0962 -2.1018 0.7016 21796TIP3 OH236286 11.722 6.280 3.397 -0.0458 -0.0393 0.0121 21796TIP3 H136287 11.778 6.313 3.467 -1.3736 2.0669 0.1778 21796TIP3 H236288 11.634 6.278 3.436 -0.3831 -1.6746 -0.7403 21797TIP3 OH236289 10.224 4.885 5.427 0.0592 -0.0495 -0.0684 21797TIP3 H136290 10.305 4.864 5.473 0.0735 -0.4098 -0.2566 21797TIP3 H236291 10.160 4.898 5.497 -0.3736 -2.4026 0.0520 21798TIP3 OH236292 8.628 3.466 2.023 -0.1853 0.2240 0.2199 21798TIP3 H136293 8.689 3.442 1.953 -1.9152 0.4992 -1.4664 21798TIP3 H236294 8.541 3.452 1.985 -1.2810 3.8750 0.9944 21799TIP3 OH236295 3.299 11.433 3.012 -0.6634 0.0526 0.0023 21799TIP3 H136296 3.300 11.370 2.941 1.0909 0.1751 -0.1360 21799TIP3 H236297 3.332 11.385 3.088 -0.9052 0.3632 0.3110 21800TIP3 OH236298 10.771 5.696 14.725 -0.1090 0.3273 0.3848 21800TIP3 H136299 10.733 5.644 14.653 1.2044 0.5163 -0.4838 21800TIP3 H236300 10.787 5.782 14.686 -2.0961 1.3914 1.7612 21801TIP3 OH236301 3.918 3.060 12.836 -0.0500 0.2106 0.4525 21801TIP3 H136302 3.919 2.965 12.844 1.5388 0.3105 2.0958 21801TIP3 H236303 3.936 3.076 12.743 -0.3453 -1.0815 0.1556 21802TIP3 OH236304 4.331 1.540 1.773 -0.3711 -0.9195 0.2711 21802TIP3 H136305 4.339 1.510 1.683 -0.3387 -1.8113 0.5671 21802TIP3 H236306 4.239 1.525 1.795 -0.8111 0.8627 -0.1434 21803TIP3 OH236307 6.414 6.222 10.675 0.1560 -0.3129 -0.4146 21803TIP3 H136308 6.340 6.255 10.624 -0.5688 -1.3438 -0.0490 21803TIP3 H236309 6.380 6.148 10.723 1.1322 -0.0786 0.6989 21804TIP3 OH236310 4.517 3.390 2.813 0.5808 0.0469 0.0369 21804TIP3 H136311 4.583 3.376 2.881 -0.5115 -1.0841 0.9177 21804TIP3 H236312 4.433 3.386 2.860 -0.2110 -0.7694 -1.3681 21805TIP3 OH236313 6.131 2.619 13.168 0.3011 0.0208 -0.3058 21805TIP3 H136314 6.160 2.619 13.077 1.6735 2.2334 0.0629 21805TIP3 H236315 6.090 2.533 13.180 -2.2869 0.5529 -3.7189 21806TIP3 OH236316 5.912 10.227 12.271 -0.0385 0.1702 -0.4868 21806TIP3 H136317 5.830 10.268 12.297 1.0371 1.7614 0.5688 21806TIP3 H236318 5.934 10.267 12.187 1.6700 2.9372 1.1399 21807TIP3 OH236319 1.731 11.390 10.020 -0.3628 0.8684 -0.2256 21807TIP3 H136320 1.643 11.397 10.058 -0.3294 -0.1888 0.0713 21807TIP3 H236321 1.716 11.353 9.933 -0.0804 -1.2410 0.5783 21808TIP3 OH236322 1.449 8.507 5.069 0.0436 -0.1947 0.7429 21808TIP3 H136323 1.475 8.577 5.008 -1.2673 0.3743 0.8072 21808TIP3 H236324 1.396 8.551 5.135 0.3745 -1.0301 1.5814 21809TIP3 OH236325 0.848 0.853 11.890 0.3123 0.2140 -0.1958 21809TIP3 H136326 0.860 0.762 11.864 1.0333 -0.6823 2.8822 21809TIP3 H236327 0.762 0.856 11.930 -0.0306 1.1095 -0.9558 21810TIP3 OH236328 2.979 1.064 9.599 -0.2022 0.3304 -0.2874 21810TIP3 H136329 3.043 1.003 9.562 -0.7839 0.2044 -1.1010 21810TIP3 H236330 2.952 1.119 9.526 -1.7229 -0.2304 -0.1817 21811TIP3 OH236331 7.859 9.025 1.895 -0.0847 -0.0135 -0.2023 21811TIP3 H136332 7.781 9.080 1.898 1.1419 1.7785 1.1950 21811TIP3 H236333 7.928 9.080 1.931 1.1443 -2.6207 1.7686 21812TIP3 OH236334 9.622 1.812 14.873 0.4765 -0.1906 -0.0290 21812TIP3 H136335 9.624 1.735 14.817 -0.4214 0.1225 -0.4912 21812TIP3 H236336 9.701 1.860 14.849 0.5992 -0.5348 -0.3357 21813TIP3 OH236337 1.080 8.078 4.284 0.0347 -0.4199 0.1831 21813TIP3 H136338 1.113 8.165 4.261 -2.2060 0.8165 1.3510 21813TIP3 H236339 1.038 8.090 4.369 -2.5596 -2.0474 -0.7628 21814TIP3 OH236340 8.015 2.127 1.052 -0.4531 -0.1501 -0.0289 21814TIP3 H136341 7.963 2.126 0.971 -0.8836 -1.8769 0.2100 21814TIP3 H236342 7.949 2.132 1.122 -0.2740 -1.4248 0.2548 21815TIP3 OH236343 9.419 9.311 13.365 0.1557 0.3692 -0.7418 21815TIP3 H136344 9.413 9.379 13.432 1.8043 1.2836 -1.4638 21815TIP3 H236345 9.412 9.229 13.413 -2.0928 0.9927 0.1353 21816TIP3 OH236346 11.956 11.854 2.837 0.1862 0.4844 -0.5625 21816TIP3 H136347 11.941 11.857 2.743 -1.7337 0.9578 -0.2864 21816TIP3 H236348 11.930 11.766 2.863 3.5342 -0.6996 -0.8298 21817TIP3 OH236349 9.522 11.826 11.736 -0.3578 0.1847 -0.2496 21817TIP3 H136350 9.505 11.743 11.692 0.8556 -0.1845 -0.0716 21817TIP3 H236351 9.442 11.844 11.786 0.0057 -1.8252 1.1729 21818TIP3 OH236352 5.309 2.907 9.184 0.0355 0.2438 0.2602 21818TIP3 H136353 5.386 2.936 9.233 -0.1489 -0.3700 0.9305 21818TIP3 H236354 5.289 2.979 9.125 0.1698 1.0539 1.1927 21819TIP3 OH236355 9.771 3.009 4.090 0.2951 -0.2594 -0.3905 21819TIP3 H136356 9.714 2.959 4.148 -0.6268 -1.7549 -2.4550 21819TIP3 H236357 9.715 3.034 4.016 2.0294 -0.9024 -2.0119 21820TIP3 OH236358 10.400 2.665 3.239 0.6746 -0.1921 -0.6194 21820TIP3 H136359 10.402 2.589 3.298 0.6798 -0.0393 -0.4238 21820TIP3 H236360 10.311 2.663 3.202 0.5349 -0.0478 -0.2928 21821TIP3 OH236361 0.958 3.558 15.146 0.4998 0.4967 0.2152 21821TIP3 H136362 0.997 3.565 15.233 0.6326 1.5181 0.0889 21821TIP3 H236363 0.942 3.649 15.119 0.4074 0.1979 -0.8030 21822TIP3 OH236364 8.730 10.146 11.554 -0.2706 0.3337 -0.3541 21822TIP3 H136365 8.766 10.234 11.565 1.7794 -0.4783 -0.1106 21822TIP3 H236366 8.636 10.159 11.549 -0.1522 2.3953 1.3830 21823TIP3 OH236367 4.828 5.665 13.318 -0.1158 -0.0737 0.1570 21823TIP3 H136368 4.749 5.713 13.345 1.2125 1.2436 1.9911 21823TIP3 H236369 4.896 5.732 13.312 1.0259 -1.2647 -0.7815 21824TIP3 OH236370 0.115 4.191 11.263 0.1565 0.4352 0.2762 21824TIP3 H136371 0.125 4.194 11.168 0.5858 -0.1014 0.2997 21824TIP3 H236372 0.198 4.226 11.297 -0.3565 1.5094 0.4544 21825TIP3 OH236373 8.402 0.896 12.827 -0.0077 0.0772 0.1701 21825TIP3 H136374 8.348 0.947 12.766 -0.0763 1.5883 1.4277 21825TIP3 H236375 8.407 0.809 12.788 1.8023 1.4831 -3.1903 21826TIP3 OH236376 8.812 10.704 12.449 -0.1991 0.1400 0.2970 21826TIP3 H136377 8.850 10.791 12.465 -1.1544 0.5445 0.4548 21826TIP3 H236378 8.884 10.643 12.465 0.1886 0.8328 1.3409 21827TIP3 OH236379 5.530 11.891 13.972 -0.5146 0.5982 0.2820 21827TIP3 H136380 5.442 11.854 13.968 -1.0352 1.8524 -0.3375 21827TIP3 H236381 5.541 11.917 14.064 -0.2677 -0.7231 0.6525 21828TIP3 OH236382 6.728 0.269 12.679 -0.0788 0.3680 -0.1481 21828TIP3 H136383 6.820 0.249 12.662 -0.0754 0.5021 -0.2904 21828TIP3 H236384 6.700 0.320 12.603 -0.5563 -0.5529 -0.6052 21829TIP3 OH236385 10.118 1.242 2.898 0.4423 -0.1070 -0.0364 21829TIP3 H136386 10.077 1.186 2.831 0.2639 -1.9401 1.5377 21829TIP3 H236387 10.044 1.283 2.943 0.5762 1.7449 -1.3803 21830TIP3 OH236388 6.830 8.194 2.631 0.6128 -0.9877 0.0064 21830TIP3 H136389 6.888 8.231 2.565 0.4065 -0.6896 -0.0124 21830TIP3 H236390 6.744 8.231 2.610 0.4747 -1.1890 0.2116 21831TIP3 OH236391 11.738 8.992 4.185 -0.3800 0.1165 0.6034 21831TIP3 H136392 11.727 9.072 4.134 1.2354 -0.1606 -0.2436 21831TIP3 H236393 11.650 8.955 4.191 -1.2599 2.1394 1.4077 21832TIP3 OH236394 2.985 8.800 12.440 -0.3024 0.0755 -0.2146 21832TIP3 H136395 2.894 8.812 12.415 0.1043 -1.5550 -2.8682 21832TIP3 H236396 2.990 8.711 12.473 0.0327 0.7640 1.6969 21833TIP3 OH236397 0.917 2.097 2.601 -0.3621 0.3685 0.4397 21833TIP3 H136398 0.833 2.050 2.600 0.1475 -0.7880 3.2933 21833TIP3 H236399 0.983 2.029 2.591 0.3126 1.0642 0.0389 21834TIP3 OH236400 4.323 2.467 0.932 0.3442 -0.6219 0.3278 21834TIP3 H136401 4.342 2.540 0.873 1.1080 0.6272 2.0304 21834TIP3 H236402 4.233 2.482 0.960 -0.2927 -1.6475 -1.0315 21835TIP3 OH236403 2.868 10.106 2.251 -0.5187 -0.0041 -0.1574 21835TIP3 H136404 2.835 10.097 2.162 -2.0075 1.4970 0.1882 21835TIP3 H236405 2.791 10.095 2.306 -0.3369 2.6035 0.7346 21836TIP3 OH236406 10.190 11.295 11.611 0.1685 -0.1447 -0.3033 21836TIP3 H136407 10.158 11.222 11.664 0.7599 -0.5529 -0.4928 21836TIP3 H236408 10.152 11.281 11.524 1.0527 -0.7863 -0.6043 21837TIP3 OH236409 10.107 1.239 12.792 0.0016 0.2855 0.1586 21837TIP3 H136410 10.104 1.256 12.698 -1.0633 -1.3242 -0.1277 21837TIP3 H236411 10.110 1.144 12.800 -0.9542 0.3433 1.7545 21838TIP3 OH236412 0.738 7.138 0.686 0.4029 0.0945 -0.1453 21838TIP3 H136413 0.826 7.116 0.658 0.3963 0.4582 -0.4635 21838TIP3 H236414 0.681 7.075 0.642 0.4993 -0.0844 -0.0095 21839TIP3 OH236415 2.607 4.663 15.078 -0.0521 -0.1259 0.0619 21839TIP3 H136416 2.559 4.626 15.003 -0.5008 0.2539 0.1605 21839TIP3 H236417 2.551 4.643 15.154 0.0363 0.1533 0.1995 21840TIP3 OH236418 6.915 0.742 11.306 0.3970 0.3424 -0.5765 21840TIP3 H136419 6.927 0.759 11.399 -1.0704 1.5753 -0.5830 21840TIP3 H236420 6.850 0.806 11.277 -2.2456 -2.5114 -1.5813 21841TIP3 OH236421 2.960 8.391 13.537 0.2834 -0.0415 0.4852 21841TIP3 H136422 2.966 8.370 13.630 -0.4575 -0.3813 0.4635 21841TIP3 H236423 3.032 8.342 13.497 1.5197 1.2351 1.0415 21842TIP3 OH236424 1.633 6.770 5.339 -0.2013 -0.2106 -0.1971 21842TIP3 H136425 1.547 6.759 5.381 -0.4856 0.0391 -0.7069 21842TIP3 H236426 1.656 6.682 5.309 -0.3554 -0.2518 -0.1986 21843TIP3 OH236427 11.282 2.879 13.509 0.1824 -0.7375 0.1163 21843TIP3 H136428 11.223 2.805 13.488 0.1965 -0.2733 -1.7623 21843TIP3 H236429 11.224 2.955 13.513 0.5010 -0.4446 -0.6648 21844TIP3 OH236430 1.127 3.589 0.692 0.3204 -0.8146 0.7544 21844TIP3 H136431 1.214 3.551 0.704 0.2380 -1.1590 0.3000 21844TIP3 H236432 1.111 3.638 0.772 0.7608 -1.0915 1.0167 21845TIP3 OH236433 10.435 1.695 11.354 -0.2884 0.3920 -0.1733 21845TIP3 H136434 10.481 1.650 11.283 1.1229 2.2981 -0.5599 21845TIP3 H236435 10.358 1.733 11.312 -0.7614 -0.5152 -0.1356 21846TIP3 OH236436 1.508 1.788 1.239 -0.0708 0.6681 1.0659 21846TIP3 H136437 1.438 1.809 1.301 -0.4234 0.3479 0.7838 21846TIP3 H236438 1.579 1.847 1.262 0.3642 -0.4411 2.7534 21847TIP3 OH236439 4.120 11.195 14.175 0.0788 0.1152 0.0901 21847TIP3 H136440 4.126 11.150 14.260 -0.5218 2.1723 1.3108 21847TIP3 H236441 4.126 11.288 14.197 0.5708 0.6952 -2.2273 21848TIP3 OH236442 0.589 3.624 14.509 0.9577 0.3873 -0.3518 21848TIP3 H136443 0.597 3.698 14.449 -0.5874 1.0551 0.2094 21848TIP3 H236444 0.628 3.655 14.591 1.2313 0.1989 -0.4077 21849TIP3 OH236445 11.764 4.067 13.868 0.6362 0.0799 -0.1830 21849TIP3 H136446 11.764 3.981 13.827 -1.1069 0.0564 -0.1943 21849TIP3 H236447 11.794 4.127 13.799 0.6702 -0.3477 -0.5402 21850TIP3 OH236448 8.042 12.098 9.655 0.7070 -0.0509 -0.1531 21850TIP3 H136449 7.963 12.057 9.690 -0.0946 0.2839 -1.4996 21850TIP3 H236450 8.045 12.070 9.563 1.0841 1.5072 -0.6479 21851TIP3 OH236451 0.858 4.324 5.056 0.0819 -0.2421 -0.2559 21851TIP3 H136452 0.797 4.250 5.053 1.5739 -1.5091 -1.4647 21851TIP3 H236453 0.843 4.370 4.973 1.6575 -1.3834 -1.2286 21852TIP3 OH236454 11.230 7.302 10.887 -0.1808 -0.3907 0.0876 21852TIP3 H136455 11.202 7.230 10.943 -0.0786 -0.4498 0.0631 21852TIP3 H236456 11.202 7.381 10.934 0.0175 -0.4362 0.2817 21853TIP3 OH236457 6.752 2.335 13.860 0.3227 0.1557 0.1885 21853TIP3 H136458 6.724 2.289 13.781 2.5733 0.5178 -0.8976 21853TIP3 H236459 6.844 2.313 13.870 0.6447 1.8415 1.5023 21854TIP3 OH236460 7.036 10.569 5.311 0.0114 0.7066 -0.4618 21854TIP3 H136461 7.074 10.656 5.320 0.5102 0.3496 1.1170 21854TIP3 H236462 6.956 10.572 5.364 2.5995 -1.2109 4.1641 21855TIP3 OH236463 6.820 4.194 13.831 0.2937 -0.4619 -0.1877 21855TIP3 H136464 6.886 4.147 13.780 1.4855 0.6767 0.2470 21855TIP3 H236465 6.812 4.142 13.912 -0.4247 -1.3907 -0.8382 21856TIP3 OH236466 5.982 2.291 15.387 0.0735 0.4070 0.0407 21856TIP3 H136467 6.067 2.261 15.420 1.0471 3.0466 0.1798 21856TIP3 H236468 5.918 2.241 15.437 1.5486 0.0356 1.6725 21857TIP3 OH236469 1.654 5.887 10.851 -0.2332 0.1877 -0.1421 21857TIP3 H136470 1.737 5.846 10.873 -0.2356 0.6949 0.8388 21857TIP3 H236471 1.676 5.953 10.785 0.1127 0.1941 -0.0202 21858TIP3 OH236472 11.197 0.837 2.111 -0.5406 0.2037 0.4391 21858TIP3 H136473 11.176 0.798 2.196 -0.6323 2.2245 1.4118 21858TIP3 H236474 11.116 0.881 2.084 -0.4303 -0.1998 -0.5877 21859TIP3 OH236475 9.793 4.326 2.626 0.0077 0.3597 -0.2427 21859TIP3 H136476 9.844 4.341 2.705 -0.4980 0.0756 0.1451 21859TIP3 H236477 9.702 4.342 2.653 -0.4337 -1.9936 -0.1629 21860TIP3 OH236478 9.818 9.850 0.408 -0.4768 0.0071 0.2399 21860TIP3 H136479 9.759 9.784 0.372 1.0161 -1.1246 -0.2413 21860TIP3 H236480 9.862 9.888 0.332 1.6377 -1.3740 0.6677 21861TIP3 OH236481 8.009 2.280 11.484 -0.8624 -0.5236 -0.1793 21861TIP3 H136482 8.065 2.262 11.560 -1.1428 -0.8530 -0.0415 21861TIP3 H236483 8.067 2.318 11.419 -0.8849 1.1820 0.7263 21862TIP3 OH236484 9.643 0.049 12.341 0.1694 0.2633 -0.1391 21862TIP3 H136485 9.701 12.097 12.326 2.7411 1.5193 2.5064 21862TIP3 H236486 9.635 0.090 12.255 -0.0129 -2.0895 -1.3267 21863TIP3 OH236487 11.880 5.190 11.243 -0.4140 -0.1374 -0.6453 21863TIP3 H136488 11.818 5.117 11.251 -0.9299 0.3632 0.0944 21863TIP3 H236489 11.900 5.195 11.149 -0.0243 -1.5020 -0.6490 21864TIP3 OH236490 4.183 0.451 4.075 -0.1940 -0.0283 0.7853 21864TIP3 H136491 4.193 0.440 4.170 -3.4905 2.0573 1.5354 21864TIP3 H236492 4.116 0.387 4.051 -1.1034 1.0339 0.3895 21865TIP3 OH236493 3.842 1.310 10.344 -0.0577 -0.2085 0.0922 21865TIP3 H136494 3.905 1.379 10.367 -0.3342 -0.6137 2.2738 21865TIP3 H236495 3.885 1.261 10.274 0.8011 1.2423 -0.4399 21866TIP3 OH236496 4.845 1.576 2.163 0.6931 0.0209 -0.5594 21866TIP3 H136497 4.852 1.481 2.157 -2.9389 -0.4805 0.5193 21866TIP3 H236498 4.793 1.601 2.087 -0.0139 0.8287 0.1618 21867TIP3 OH236499 0.878 8.254 11.783 -0.1766 0.0199 0.3265 21867TIP3 H136500 0.930 8.259 11.704 -0.0141 -0.3817 0.4062 21867TIP3 H236501 0.794 8.218 11.755 -0.3189 0.4123 0.2441 21868TIP3 OH236502 9.073 1.689 11.438 -0.0352 0.5022 0.2315 21868TIP3 H136503 9.051 1.707 11.347 -2.6231 0.1148 0.6969 21868TIP3 H236504 9.126 1.764 11.466 -1.0921 1.7263 -0.9777 21869TIP3 OH236505 2.448 9.880 1.109 0.5138 0.2027 0.2665 21869TIP3 H136506 2.391 9.950 1.140 0.0605 -0.6222 1.4017 21869TIP3 H236507 2.464 9.826 1.187 0.2938 -1.3138 -0.6915 21870TIP3 OH236508 7.874 1.850 2.452 -0.2744 0.1166 0.7338 21870TIP3 H136509 7.785 1.863 2.487 -0.9063 0.2935 -0.8650 21870TIP3 H236510 7.861 1.797 2.374 1.0311 0.3048 0.3695 21871TIP3 OH236511 7.931 9.794 14.211 0.4634 0.6760 0.4051 21871TIP3 H136512 7.985 9.722 14.244 1.9591 1.5142 -0.0924 21871TIP3 H236513 7.969 9.814 14.125 -1.3920 0.5513 -0.4853 21872TIP3 OH236514 1.713 7.457 10.327 0.1004 0.3981 0.1577 21872TIP3 H136515 1.762 7.403 10.264 1.5828 0.6341 1.0442 21872TIP3 H236516 1.732 7.417 10.412 -2.2888 -0.2274 0.4565 21873TIP3 OH236517 0.930 1.452 1.147 0.0767 0.3142 0.0732 21873TIP3 H136518 0.867 1.488 1.084 0.3438 1.4813 0.4490 21873TIP3 H236519 0.920 1.357 1.139 -0.8617 0.4629 -0.7447 21874TIP3 OH236520 2.865 10.132 11.347 -0.1020 -0.1970 1.0308 21874TIP3 H136521 2.849 10.147 11.254 0.5005 1.7319 1.2038 21874TIP3 H236522 2.790 10.080 11.377 -1.3298 0.8906 -0.0833 21875TIP3 OH236523 9.557 6.491 11.015 1.0134 0.2497 -0.7682 21875TIP3 H136524 9.475 6.466 10.973 1.2826 -2.1601 0.0195 21875TIP3 H236525 9.534 6.509 11.106 1.4696 -1.4922 -0.2760 21876TIP3 OH236526 1.517 1.031 0.195 0.2286 -0.8303 0.1810 21876TIP3 H136527 1.444 1.085 0.163 1.7424 0.7124 -0.8724 21876TIP3 H236528 1.523 1.051 0.288 0.7206 0.8239 -0.1786 21877TIP3 OH236529 11.372 7.072 15.163 0.0005 1.0884 0.0266 21877TIP3 H136530 11.284 7.035 15.163 0.4409 -0.0115 0.5781 21877TIP3 H236531 11.423 7.011 15.216 1.3744 1.0270 -1.2912 21878TIP3 OH236532 2.806 4.163 13.407 0.2057 0.3461 -0.2540 21878TIP3 H136533 2.823 4.253 13.436 -2.0801 0.5066 0.8346 21878TIP3 H236534 2.735 4.171 13.344 0.0566 -0.6842 -0.2387 21879TIP3 OH236535 4.763 1.386 4.644 0.2826 -0.2852 0.0817 21879TIP3 H136536 4.825 1.451 4.677 0.7260 -0.8665 0.4223 21879TIP3 H236537 4.752 1.407 4.552 0.0692 0.5472 0.2916 21880TIP3 OH236538 6.140 2.179 4.956 -0.6036 -0.4550 0.3912 21880TIP3 H136539 6.073 2.238 4.990 0.1037 0.8043 -0.3405 21880TIP3 H236540 6.126 2.178 4.861 0.6957 0.2293 0.1647 21881TIP3 OH236541 10.755 3.230 13.524 0.0932 -0.2044 -0.3928 21881TIP3 H136542 10.832 3.234 13.580 -0.7144 -1.0447 0.8377 21881TIP3 H236543 10.755 3.140 13.490 0.1200 0.0521 -1.0790 21882TIP3 OH236544 12.030 1.312 0.714 -0.0619 -0.0145 0.5060 21882TIP3 H136545 12.116 1.296 0.754 1.1050 0.5380 -1.6412 21882TIP3 H236546 12.006 1.400 0.744 -0.1659 -0.3785 1.5449 21883TIP3 OH236547 10.027 9.998 1.699 -0.0589 -0.1689 0.5386 21883TIP3 H136548 10.051 9.946 1.622 -0.8913 -1.5315 1.1589 21883TIP3 H236549 10.054 9.943 1.773 -0.2382 0.6543 1.2242 21884TIP3 OH236550 0.509 11.456 12.515 -0.7813 -0.6615 -0.2906 21884TIP3 H136551 0.426 11.431 12.556 -1.2421 -0.4418 -1.0732 21884TIP3 H236552 0.573 11.397 12.553 -1.1318 -0.2547 0.9956 21885TIP3 OH236553 7.097 0.304 11.688 -0.5061 0.4291 0.3413 21885TIP3 H136554 7.156 0.268 11.755 -1.1151 -0.8886 0.2017 21885TIP3 H236555 7.137 0.387 11.664 0.4357 0.3144 1.3946 21886TIP3 OH236556 2.982 2.080 13.806 -0.1338 -0.2929 0.5416 21886TIP3 H136557 2.891 2.098 13.782 0.5836 0.8563 -1.4621 21886TIP3 H236558 3.030 2.158 13.780 1.3421 -0.5169 2.3906 21887TIP3 OH236559 4.070 8.783 12.436 -0.7225 0.3566 0.0638 21887TIP3 H136560 4.089 8.859 12.490 0.6368 -0.5427 0.9099 21887TIP3 H236561 4.141 8.781 12.371 -1.3458 0.4065 -0.6328 21888TIP3 OH236562 4.377 0.862 15.015 -0.6268 0.2253 -0.5692 21888TIP3 H136563 4.302 0.806 14.998 -0.2450 -0.5650 0.2230 21888TIP3 H236564 4.443 0.803 15.051 -0.4097 1.2781 0.8470 21889TIP3 OH236565 0.398 7.854 0.395 -0.0959 -0.5116 -0.3091 21889TIP3 H136566 0.349 7.918 0.447 0.6626 0.6154 -0.9475 21889TIP3 H236567 0.365 7.866 0.306 0.7921 -0.2785 -0.6080 21890TIP3 OH236568 4.442 9.896 11.312 -0.8195 -0.5566 -0.1377 21890TIP3 H136569 4.397 9.816 11.340 -1.4921 -0.7907 -1.7745 21890TIP3 H236570 4.390 9.967 11.349 -1.7425 -0.8548 -0.8214 21891TIP3 OH236571 10.627 3.767 13.588 0.3261 0.1266 -0.0447 21891TIP3 H136572 10.620 3.797 13.497 -2.1190 -0.9889 -0.2946 21891TIP3 H236573 10.637 3.672 13.580 -0.0044 0.0163 0.8726 21892TIP3 OH236574 11.688 6.458 1.098 0.2170 0.1933 -0.2021 21892TIP3 H136575 11.739 6.450 1.018 1.6311 0.3375 0.6612 21892TIP3 H236576 11.693 6.372 1.139 0.4594 0.4400 0.2931 21893TIP3 OH236577 5.821 0.292 13.319 -0.1067 0.6586 0.5854 21893TIP3 H136578 5.821 0.311 13.225 -0.6293 -1.0539 0.2039 21893TIP3 H236579 5.734 0.317 13.348 0.4223 2.2422 0.8678 21894TIP3 OH236580 7.879 5.490 13.170 -0.5962 -0.0203 -0.1689 21894TIP3 H136581 7.895 5.577 13.207 -0.8317 -0.0896 0.0980 21894TIP3 H236582 7.835 5.507 13.086 -0.1215 0.1338 -0.3936 21895TIP3 OH236583 3.200 3.402 14.471 0.4396 -0.2785 0.8003 21895TIP3 H136584 3.241 3.469 14.415 0.2042 -1.1473 -0.4582 21895TIP3 H236585 3.273 3.362 14.517 0.7262 -0.0255 0.5758 21896TIP3 OH236586 11.507 9.803 10.931 -0.4782 -0.7331 -0.7993 21896TIP3 H136587 11.524 9.798 10.837 -0.4520 0.9271 -0.9045 21896TIP3 H236588 11.412 9.810 10.938 -0.5689 -1.8720 -0.6223 21897TIP3 OH236589 1.039 8.172 13.680 0.0134 -0.5358 0.1607 21897TIP3 H136590 1.017 8.232 13.751 -0.0949 -0.5640 0.1515 21897TIP3 H236591 0.959 8.167 13.627 -0.4490 -1.8093 0.9598 21898TIP3 OH236592 11.484 6.573 3.621 0.0896 0.2384 -0.3863 21898TIP3 H136593 11.553 6.580 3.555 0.7460 -2.2768 -0.0495 21898TIP3 H236594 11.526 6.601 3.702 -0.7923 3.6005 -0.9260 21899TIP3 OH236595 6.356 11.823 1.589 -0.2758 0.3727 -0.9855 21899TIP3 H136596 6.340 11.800 1.497 -0.9751 -1.2572 -0.4843 21899TIP3 H236597 6.281 11.878 1.613 -0.8892 -0.4506 -0.9797 21900TIP3 OH236598 3.562 4.978 9.878 -0.2826 0.4472 0.3065 21900TIP3 H136599 3.525 4.963 9.791 -0.1032 2.2213 -0.1134 21900TIP3 H236600 3.488 4.966 9.937 -0.3125 -1.1897 -0.0287 21901TIP3 OH236601 6.069 1.993 9.821 0.6812 -0.0699 0.3137 21901TIP3 H136602 6.143 2.040 9.859 -0.0384 2.1821 -0.9010 21901TIP3 H236603 5.999 2.000 9.887 0.4462 0.9958 -0.0282 21902TIP3 OH236604 0.660 1.210 12.544 -0.3892 -0.4982 -0.1392 21902TIP3 H136605 0.737 1.161 12.574 0.2730 1.7650 2.2122 21902TIP3 H236606 0.586 1.152 12.564 0.5320 -1.6556 0.0263 21903TIP3 OH236607 5.591 11.335 3.249 -0.5947 0.1078 0.0732 21903TIP3 H136608 5.649 11.411 3.259 -0.5804 0.1220 -0.1129 21903TIP3 H236609 5.642 11.273 3.196 -0.1858 -0.4696 1.1059 21904TIP3 OH236610 7.626 9.354 11.162 0.6150 0.2378 -0.4324 21904TIP3 H136611 7.543 9.346 11.115 -0.5911 -2.1041 1.8352 21904TIP3 H236612 7.681 9.284 11.127 0.3026 -0.4782 0.4794 21905TIP3 OH236613 2.062 3.116 0.095 -0.4352 -0.2061 0.0517 21905TIP3 H136614 2.041 3.025 0.076 0.3566 -0.2226 -0.7859 21905TIP3 H236615 2.142 3.111 0.148 -0.4281 -0.0029 0.0592 21906TIP3 OH236616 0.311 6.619 12.561 0.1905 0.4895 0.7353 21906TIP3 H136617 0.243 6.674 12.522 -0.6131 0.8648 2.5938 21906TIP3 H236618 0.382 6.679 12.581 1.0740 0.1240 -1.0438 21907TIP3 OH236619 9.581 11.650 3.895 0.5965 0.2560 0.1272 21907TIP3 H136620 9.515 11.679 3.833 -0.0447 0.6752 0.9980 21907TIP3 H236621 9.646 11.605 3.840 -0.2216 0.1338 -0.7754 21908TIP3 OH236622 7.343 9.807 14.027 0.1437 -0.4241 -0.4483 21908TIP3 H136623 7.408 9.759 14.078 -2.1344 -0.4412 2.6890 21908TIP3 H236624 7.361 9.899 14.046 0.6639 -0.2788 -1.5248 21909TIP3 OH236625 6.982 5.143 3.270 0.6891 -0.5778 0.5816 21909TIP3 H136626 7.002 5.232 3.296 -1.1131 -0.4952 1.8536 21909TIP3 H236627 6.998 5.142 3.175 -1.1408 1.6985 0.1474 21910TIP3 OH236628 11.945 9.398 12.072 -0.1319 -0.2925 -0.0948 21910TIP3 H136629 11.852 9.400 12.096 -0.1644 0.3138 -0.2565 21910TIP3 H236630 11.954 9.319 12.020 -0.5340 -0.4236 0.0289 21911TIP3 OH236631 5.999 4.854 12.375 -0.1146 0.0614 0.5518 21911TIP3 H136632 6.050 4.776 12.355 0.4035 0.5309 0.0186 21911TIP3 H236633 5.939 4.826 12.445 0.3166 -0.7076 0.6250 21912TIP3 OH236634 6.679 8.567 14.229 -0.1464 -0.1831 -0.4427 21912TIP3 H136635 6.738 8.643 14.231 -0.6590 0.2393 -1.0321 21912TIP3 H236636 6.619 8.580 14.302 0.0394 -0.2460 -0.2790 21913TIP3 OH236637 10.939 3.147 2.712 -0.3956 -0.1920 -0.1746 21913TIP3 H136638 10.954 3.212 2.644 0.1120 1.2925 1.2797 21913TIP3 H236639 10.844 3.133 2.711 -0.4004 -0.1618 -1.1347 21914TIP3 OH236640 11.936 7.680 5.227 -0.0449 -0.4290 0.0756 21914TIP3 H136641 11.900 7.624 5.297 0.3516 -2.4062 -1.2227 21914TIP3 H236642 12.030 7.682 5.245 -0.0972 0.0973 0.2990 21915TIP3 OH236643 10.754 7.283 12.024 0.1919 -0.0506 0.5691 21915TIP3 H136644 10.734 7.365 11.979 -2.2143 -0.4770 0.7237 21915TIP3 H236645 10.823 7.306 12.086 2.5614 0.8542 -2.2141 21916TIP3 OH236646 2.389 1.108 6.029 0.2820 0.0999 -0.7503 21916TIP3 H136647 2.430 1.100 6.115 -0.0513 -0.8752 -0.6770 21916TIP3 H236648 2.315 1.168 6.043 0.2600 -0.0170 -0.3764 21917TIP3 OH236649 10.199 3.951 14.660 0.0868 -0.1306 0.1768 21917TIP3 H136650 10.154 3.942 14.575 -0.6795 2.3193 0.2511 21917TIP3 H236651 10.141 3.907 14.722 0.9324 -2.4613 -0.5806 21918TIP3 OH236652 5.698 11.627 0.053 0.5894 0.1489 -0.2712 21918TIP3 H136653 5.626 11.616 15.452 -0.3652 0.1565 0.7976 21918TIP3 H236654 5.777 11.612 0.001 -0.0638 1.8997 -1.9097 21919TIP3 OH236655 11.498 1.048 3.486 0.5294 0.4312 0.4362 21919TIP3 H136656 11.426 1.019 3.430 -0.1060 -0.0598 1.4707 21919TIP3 H236657 11.455 1.091 3.560 1.3516 1.1806 0.4974 21920TIP3 OH236658 0.091 4.494 14.121 -0.5740 0.3004 0.3572 21920TIP3 H136659 0.004 4.517 14.155 -2.2102 -1.8724 -1.9191 21920TIP3 H236660 0.096 4.540 14.038 -0.3452 -0.9105 -0.3291 21921TIP3 OH236661 1.966 9.774 1.779 -0.6406 0.2187 0.0591 21921TIP3 H136662 1.908 9.776 1.855 -2.0053 0.4830 -0.9490 21921TIP3 H236663 1.934 9.700 1.727 0.4265 -0.1071 -0.1518 21922TIP3 OH236664 2.563 10.273 12.074 -0.3540 0.2218 0.3405 21922TIP3 H136665 2.639 10.276 12.132 0.3756 -0.5230 -0.5529 21922TIP3 H236666 2.489 10.295 12.130 0.6828 2.5511 0.9211 21923TIP3 OH236667 2.626 9.468 4.069 -0.5940 0.6798 0.2388 21923TIP3 H136668 2.571 9.422 4.132 -0.9273 -0.4592 -0.8272 21923TIP3 H236669 2.683 9.523 4.122 -2.1190 1.1816 1.4273 21924TIP3 OH236670 4.257 8.992 1.705 -0.6491 0.1569 -0.3291 21924TIP3 H136671 4.218 8.942 1.776 3.2260 -0.1352 1.8149 21924TIP3 H236672 4.218 8.954 1.626 -1.0777 -3.3520 1.3547 21925TIP3 OH236673 11.823 7.198 5.643 -0.2011 0.3361 0.3459 21925TIP3 H136674 11.820 7.207 5.547 -2.4693 -1.7644 0.1358 21925TIP3 H236675 11.780 7.115 5.661 1.7416 -0.1997 3.1291 21926TIP3 OH236676 1.742 9.928 0.340 0.3173 0.0434 0.3042 21926TIP3 H136677 1.818 9.957 0.390 -0.0855 -0.1415 1.0296 21926TIP3 H236678 1.741 9.985 0.263 1.5645 -0.3885 -0.0411 21927TIP3 OH236679 0.288 10.459 15.385 -0.0654 -0.3506 -0.0487 21927TIP3 H136680 0.287 10.555 15.383 -0.3307 -0.3553 -0.2575 21927TIP3 H236681 0.334 10.434 15.305 0.0412 -0.3964 0.0268 21928TIP3 OH236682 5.305 3.321 0.647 0.0794 -0.3130 -0.1265 21928TIP3 H136683 5.301 3.362 0.560 -0.9602 -1.8717 -0.8500 21928TIP3 H236684 5.383 3.267 0.645 1.1828 1.1896 0.6595 21929TIP3 OH236685 9.400 0.368 3.999 0.8342 0.4108 -0.9017 21929TIP3 H136686 9.458 0.444 4.002 0.9116 0.3706 -1.3593 21929TIP3 H236687 9.434 0.309 4.067 1.2302 0.4568 -1.0566 21930TIP3 OH236688 6.784 8.319 14.927 -0.1809 -0.6950 0.4277 21930TIP3 H136689 6.733 8.282 15.000 0.1743 -0.1284 0.9735 21930TIP3 H236690 6.740 8.401 14.906 0.3272 -0.3451 0.7074 21931TIP3 OH236691 7.819 4.334 10.299 -0.4658 0.1789 0.5338 21931TIP3 H136692 7.909 4.302 10.310 -0.7975 -0.2986 2.1056 21931TIP3 H236693 7.799 4.318 10.207 0.8883 -0.1573 0.2735 21932TIP3 OH236694 10.365 10.489 3.672 -0.2734 -0.4227 -0.4945 21932TIP3 H136695 10.409 10.420 3.722 -0.2231 -0.2189 -0.2571 21932TIP3 H236696 10.352 10.450 3.585 -1.8783 -1.4085 0.1324 21933TIP3 OH236697 6.835 4.433 1.292 0.1358 0.0776 -0.2040 21933TIP3 H136698 6.803 4.390 1.212 -0.2713 -0.7840 0.4071 21933TIP3 H236699 6.767 4.417 1.357 0.3547 0.9864 0.2598 21934TIP3 OH236700 3.106 6.845 13.854 0.2074 -0.3336 -0.4029 21934TIP3 H136701 3.053 6.781 13.901 -0.4477 1.1169 0.9478 21934TIP3 H236702 3.188 6.848 13.904 0.1717 -0.0137 -0.3614 21935TIP3 OH236703 5.788 9.520 5.547 0.7564 -0.0583 -0.2023 21935TIP3 H136704 5.881 9.511 5.568 0.8040 1.0504 0.1263 21935TIP3 H236705 5.750 9.560 5.625 0.4612 1.7464 -1.2106 21936TIP3 OH236706 9.135 9.671 12.554 -0.2869 -0.0335 -0.6939 21936TIP3 H136707 9.157 9.596 12.499 -0.7613 1.1428 -2.5892 21936TIP3 H236708 9.039 9.675 12.550 -0.4761 -0.8701 1.6099 21937TIP3 OH236709 5.596 3.688 0.401 0.2507 0.0070 -0.6346 21937TIP3 H136710 5.672 3.746 0.395 -0.2569 0.6877 -0.6221 21937TIP3 H236711 5.521 3.747 0.408 -0.2057 -0.6533 0.3278 21938TIP3 OH236712 9.290 6.466 14.699 -0.3632 0.5053 0.5189 21938TIP3 H136713 9.217 6.523 14.678 0.5552 1.9555 1.1143 21938TIP3 H236714 9.252 6.378 14.703 -2.3172 1.3466 1.9957 21939TIP3 OH236715 12.033 3.832 12.095 -0.1854 0.0689 0.0874 21939TIP3 H136716 12.102 3.896 12.077 -0.7936 0.3737 -1.3041 21939TIP3 H236717 12.054 3.758 12.038 -0.0400 -0.5885 0.9661 21940TIP3 OH236718 11.127 1.738 2.181 -0.0269 0.0893 -0.2491 21940TIP3 H136719 11.123 1.695 2.096 0.2647 -0.0804 -0.1792 21940TIP3 H236720 11.058 1.805 2.177 0.0373 0.1373 -0.6477 21941TIP3 OH236721 10.888 1.956 13.392 0.2950 -0.3249 -0.5101 21941TIP3 H136722 10.803 1.915 13.375 -0.0274 0.0652 0.1495 21941TIP3 H236723 10.933 1.895 13.450 0.1053 -0.1032 -0.1260 21942TIP3 OH236724 11.000 1.237 10.318 -0.3210 0.5594 -0.2643 21942TIP3 H136725 11.085 1.259 10.356 -0.3451 -0.9909 0.7289 21942TIP3 H236726 10.947 1.317 10.331 0.2913 0.7700 1.1565 21943TIP3 OH236727 9.570 8.545 5.623 0.5745 0.2437 0.3984 21943TIP3 H136728 9.644 8.558 5.564 -1.2397 2.2240 -1.6128 21943TIP3 H236729 9.562 8.628 5.670 -0.7475 0.3276 0.0658 21944TIP3 OH236730 1.547 3.010 10.761 -0.1366 -0.2989 -0.0700 21944TIP3 H136731 1.576 3.100 10.743 -0.6168 0.2150 1.5762 21944TIP3 H236732 1.586 2.988 10.845 -0.2474 -1.5567 -0.3243 21945TIP3 OH236733 9.684 4.651 14.989 -0.6783 -0.6148 -0.2293 21945TIP3 H136734 9.656 4.731 15.033 -1.1374 -0.5948 -0.5465 21945TIP3 H236735 9.603 4.613 14.954 -0.3587 -0.7691 -0.8184 21946TIP3 OH236736 10.837 5.522 13.408 -0.1899 -0.7110 0.1454 21946TIP3 H136737 10.836 5.428 13.392 -0.3671 -1.0317 1.8635 21946TIP3 H236738 10.750 5.542 13.442 0.4918 -0.3337 1.7733 21947TIP3 OH236739 0.423 10.067 5.387 -0.6714 -0.7979 0.4994 21947TIP3 H136740 0.490 10.001 5.406 0.4786 -0.1092 -0.9286 21947TIP3 H236741 0.360 10.022 5.332 -0.2795 -0.9068 0.1360 21948TIP3 OH236742 1.728 1.960 10.461 0.1969 -0.2615 -0.0240 21948TIP3 H136743 1.814 1.918 10.461 0.4587 0.2303 1.3636 21948TIP3 H236744 1.740 2.039 10.513 -1.0127 -0.0055 -0.1180 21949TIP3 OH236745 9.896 8.512 4.355 0.0917 0.4041 0.2473 21949TIP3 H136746 9.878 8.577 4.287 -0.6783 -1.7565 -1.7307 21949TIP3 H236747 9.958 8.451 4.315 -0.5049 -1.0310 1.3955 21950TIP3 OH236748 6.044 9.459 5.669 0.4656 0.3490 -0.4067 21950TIP3 H136749 6.046 9.553 5.684 -0.3448 0.2901 0.1856 21950TIP3 H236750 6.079 9.421 5.750 0.9056 0.1472 -0.6922 21951TIP3 OH236751 2.185 7.850 5.671 0.2785 -0.5563 -0.0817 21951TIP3 H136752 2.111 7.791 5.658 -0.5357 0.5788 -0.7542 21951TIP3 H236753 2.241 7.804 5.734 -0.6898 -1.6991 -0.0112 21952TIP3 OH236754 2.766 8.156 4.873 -0.3984 0.6891 0.0014 21952TIP3 H136755 2.833 8.184 4.810 0.0235 -1.3226 -0.5074 21952TIP3 H236756 2.708 8.098 4.823 0.0235 -1.0808 1.4593 21953TIP3 OH236757 3.554 6.320 11.415 0.1990 0.1200 -0.0089 21953TIP3 H136758 3.628 6.380 11.404 1.4651 -1.2509 0.7131 21953TIP3 H236759 3.587 6.236 11.384 -1.3487 -0.3479 -0.4575 21954TIP3 OH236760 6.632 10.957 10.927 0.7683 0.5230 -0.4016 21954TIP3 H136761 6.704 10.909 10.968 2.2936 1.0629 -2.3210 21954TIP3 H236762 6.666 11.045 10.914 -0.7073 1.1436 -0.2619 21955TIP3 OH236763 0.532 0.333 6.029 -0.6466 -0.0050 0.3543 21955TIP3 H136764 0.543 0.367 6.117 1.4321 -1.8849 0.9290 21955TIP3 H236765 0.576 0.396 5.972 0.6367 -0.2358 1.0525 21956TIP3 OH236766 2.570 7.755 0.842 -0.0236 0.0450 -0.7215 21956TIP3 H136767 2.573 7.825 0.777 0.3523 0.3621 -0.3654 21956TIP3 H236768 2.624 7.787 0.915 0.0505 -0.5604 -0.5055 21957TIP3 OH236769 10.435 2.491 15.313 -0.3464 -0.0265 0.4171 21957TIP3 H136770 10.375 2.536 15.372 -0.2473 0.7853 -0.0904 21957TIP3 H236771 10.522 2.526 15.335 -0.0730 -1.0005 0.9654 21958TIP3 OH236772 1.623 2.574 14.128 -0.4732 0.0490 0.2586 21958TIP3 H136773 1.641 2.628 14.052 -3.0813 -1.0015 -1.2305 21958TIP3 H236774 1.609 2.636 14.200 -1.4165 1.2808 -0.9419 21959TIP3 OH236775 0.109 8.793 11.394 0.5617 -0.3284 -0.2490 21959TIP3 H136776 0.201 8.769 11.401 0.0082 -2.6446 0.1081 21959TIP3 H236777 0.097 8.863 11.458 1.8893 -0.6543 0.3900 21960TIP3 OH236778 4.834 0.395 10.826 0.0911 -0.2471 0.2525 21960TIP3 H136779 4.848 0.303 10.849 -0.8515 -0.2619 0.8037 21960TIP3 H236780 4.922 0.434 10.827 0.3485 -0.8386 1.3270 21961TIP3 OH236781 6.792 9.928 10.832 -0.3282 -0.1592 0.1188 21961TIP3 H136782 6.849 9.870 10.882 0.7237 -0.5450 -1.4787 21961TIP3 H236783 6.722 9.870 10.800 -0.2264 -0.2019 -0.0283 21962TIP3 OH236784 5.212 10.925 9.765 0.0525 -0.3255 -0.7580 21962TIP3 H136785 5.244 10.840 9.736 -1.0931 -0.5290 -1.4537 21962TIP3 H236786 5.174 10.965 9.687 0.9393 1.0201 -0.5484 21963TIP3 OH236787 9.051 1.788 10.110 -0.0240 -0.4818 0.0268 21963TIP3 H136788 8.984 1.721 10.097 0.7591 -0.9886 -1.7778 21963TIP3 H236789 9.129 1.738 10.137 -0.2280 0.0574 1.7140 21964TIP3 OH236790 3.371 11.453 3.730 -0.4660 0.0196 -0.3329 21964TIP3 H136791 3.466 11.452 3.740 -0.3986 -1.5328 -0.8456 21964TIP3 H236792 3.339 11.501 3.806 0.7533 1.4339 -0.6614 21965TIP3 OH236793 10.135 3.626 3.126 -0.2525 0.3850 0.6222 21965TIP3 H136794 10.154 3.541 3.088 -1.0425 0.2751 0.4644 21965TIP3 H236795 10.051 3.615 3.170 -0.7894 1.3079 -0.1295 21966TIP3 OH236796 2.171 10.461 11.158 0.5369 -0.1502 0.3487 21966TIP3 H136797 2.102 10.466 11.093 0.3136 0.3862 0.6171 21966TIP3 H236798 2.133 10.411 11.231 1.0032 -1.3150 -0.1839 21967TIP3 OH236799 12.116 10.473 0.149 -0.3496 0.1590 -0.5828 21967TIP3 H136800 12.077 10.505 0.230 0.8153 -1.6323 0.7663 21967TIP3 H236801 12.052 10.411 0.114 0.1045 -0.8009 0.2346 21968TIP3 OH236802 4.624 10.012 10.305 0.7193 -0.7104 0.8484 21968TIP3 H136803 4.568 9.940 10.278 1.5648 -1.2785 0.5777 21968TIP3 H236804 4.710 9.972 10.317 1.0149 0.0969 1.5043 21969TIP3 OH236805 5.804 5.460 13.857 -0.0402 0.1072 0.0527 21969TIP3 H136806 5.785 5.418 13.941 -1.4701 0.5668 -0.0145 21969TIP3 H236807 5.899 5.464 13.853 0.0726 1.6327 2.4429 21970TIP3 OH236808 0.546 5.938 12.340 0.0755 -0.2629 0.3447 21970TIP3 H136809 0.469 5.934 12.283 1.3701 -0.6060 -1.4443 21970TIP3 H236810 0.537 6.022 12.386 0.6388 1.7451 -2.8820 21971TIP3 OH236811 11.591 10.740 9.607 0.1673 0.0305 -0.4430 21971TIP3 H136812 11.635 10.719 9.525 0.2926 -0.9019 -0.1488 21971TIP3 H236813 11.508 10.779 9.581 0.2166 -0.2458 -1.0182 21972TIP3 OH236814 11.763 6.487 13.020 -0.0402 -0.1977 0.0541 21972TIP3 H136815 11.711 6.505 13.098 1.0767 -1.3448 1.1196 21972TIP3 H236816 11.747 6.561 12.962 -1.5617 0.2642 1.0101 21973TIP3 OH236817 5.718 9.821 13.299 -0.4768 0.1857 -0.1764 21973TIP3 H136818 5.769 9.887 13.252 -0.5769 0.5398 0.2010 21973TIP3 H236819 5.669 9.776 13.232 -1.8147 1.7118 -0.2882 21974TIP3 OH236820 2.804 10.005 1.978 -0.1304 -0.0857 -0.3637 21974TIP3 H136821 2.715 9.972 1.993 0.6715 -1.8513 0.8369 21974TIP3 H236822 2.791 10.087 1.930 -2.4287 0.0751 0.3923 21975TIP3 OH236823 4.977 2.384 14.034 -0.1607 -0.6858 0.1821 21975TIP3 H136824 4.893 2.363 13.992 -0.4089 -1.7280 1.1429 21975TIP3 H236825 5.012 2.456 13.982 -1.5314 -0.3962 -0.4003 21976TIP3 OH236826 7.797 11.763 4.112 -0.5206 -0.2602 0.4529 21976TIP3 H136827 7.782 11.671 4.134 1.1948 -0.3772 1.3689 21976TIP3 H236828 7.822 11.804 4.195 2.7663 0.0878 -0.5515 21977TIP3 OH236829 5.466 3.261 14.829 -0.3507 0.5605 -0.9305 21977TIP3 H136830 5.555 3.227 14.818 -0.0460 0.3173 1.7284 21977TIP3 H236831 5.478 3.353 14.852 -0.7560 0.4400 -0.2128 21978TIP3 OH236832 0.854 0.577 13.982 0.0177 -0.6704 -0.1885 21978TIP3 H136833 0.797 0.507 13.951 -1.4434 0.7625 -0.8954 21978TIP3 H236834 0.799 0.625 14.045 0.0671 1.3088 -1.5923 21979TIP3 OH236835 3.476 10.715 0.674 0.1540 0.5488 0.4060 21979TIP3 H136836 3.481 10.806 0.702 1.0550 0.7521 -0.3833 21979TIP3 H236837 3.409 10.715 0.606 -0.2946 0.4991 0.8427 21980TIP3 OH236838 4.456 4.943 10.390 0.1757 -0.0662 0.2730 21980TIP3 H136839 4.545 4.908 10.403 1.6641 2.2757 -2.5457 21980TIP3 H236840 4.464 5.037 10.406 -2.3248 -0.0324 1.8313 21981TIP3 OH236841 2.328 0.739 4.961 0.4052 -0.0885 0.3772 21981TIP3 H136842 2.359 0.666 5.013 0.3802 0.1488 0.7262 21981TIP3 H236843 2.270 0.699 4.896 1.4189 -0.5304 -0.2764 21982TIP3 OH236844 1.148 9.048 0.329 -0.0360 -0.0364 -0.5388 21982TIP3 H136845 1.090 8.990 0.379 0.6719 -0.4072 -0.1290 21982TIP3 H236846 1.122 9.136 0.355 0.9562 -0.2254 1.2776 21983TIP3 OH236847 6.275 2.835 10.311 0.3282 0.0064 -0.1458 21983TIP3 H136848 6.308 2.765 10.367 1.0719 0.3128 -0.1964 21983TIP3 H236849 6.187 2.806 10.286 -0.0880 -0.0764 1.2880 21984TIP3 OH236850 6.616 2.216 11.077 0.0033 0.0831 0.0632 21984TIP3 H136851 6.702 2.227 11.037 0.3627 -2.5769 -0.1156 21984TIP3 H236852 6.628 2.240 11.168 0.3443 1.8277 -0.4089 21985TIP3 OH236853 11.292 10.547 11.841 -0.0889 0.1790 -0.6197 21985TIP3 H136854 11.319 10.518 11.928 0.6761 -2.9806 -1.7646 21985TIP3 H236855 11.198 10.525 11.837 -0.1594 0.4655 -0.5379 21986TIP3 OH236856 1.654 12.119 13.430 -0.0082 0.0006 0.0038 21986TIP3 H136857 1.603 12.038 13.424 -1.0150 0.6063 0.1275 21986TIP3 H236858 1.656 0.029 13.340 1.2806 -0.6617 -0.2381 21987TIP3 OH236859 0.226 1.826 9.886 0.1011 -0.2110 0.3010 21987TIP3 H136860 0.254 1.800 9.973 -0.5799 -0.1919 0.5339 21987TIP3 H236861 0.141 1.867 9.899 -0.4824 -1.1093 -0.4738 21988TIP3 OH236862 9.194 9.558 4.814 -0.0849 -0.0847 -0.8784 21988TIP3 H136863 9.102 9.570 4.789 -0.5408 -0.5108 0.4822 21988TIP3 H236864 9.224 9.483 4.763 -0.1313 0.7463 -2.1765 21989TIP3 OH236865 8.209 11.210 8.869 0.0321 0.0459 -0.5823 21989TIP3 H136866 8.202 11.114 8.867 0.1584 -0.0441 1.5157 21989TIP3 H236867 8.119 11.240 8.882 0.1762 0.1185 0.3156 21990TIP3 OH236868 11.913 0.744 0.937 0.8616 -0.1029 -0.1861 21990TIP3 H136869 11.849 0.784 0.996 1.6358 1.1532 -0.1648 21990TIP3 H236870 11.913 0.651 0.962 -1.0157 -0.1619 -0.2813 21991TIP3 OH236871 1.742 6.522 4.972 0.0045 -0.5313 -0.0785 21991TIP3 H136872 1.660 6.525 4.923 0.4218 -0.8121 -0.8104 21991TIP3 H236873 1.791 6.449 4.933 1.0345 0.2797 -0.3481 21992TIP3 OH236874 8.379 8.920 11.756 0.1478 -0.3404 -0.3450 21992TIP3 H136875 8.459 8.876 11.729 -0.2446 -0.8569 -0.6780 21992TIP3 H236876 8.402 8.964 11.838 1.2704 0.9713 -1.3007 21993TIP3 OH236877 11.597 1.954 0.394 0.5889 0.0645 -0.0298 21993TIP3 H136878 11.583 1.888 0.327 1.6005 0.7544 -0.9527 21993TIP3 H236879 11.580 2.037 0.350 -5.2549 0.5055 2.1486 21994TIP3 OH236880 9.825 2.780 10.483 0.0422 -0.1780 0.2865 21994TIP3 H136881 9.755 2.716 10.497 0.0681 -0.3754 -0.4590 21994TIP3 H236882 9.782 2.854 10.439 0.0881 0.1553 0.7980 21995TIP3 OH236883 1.420 10.100 12.297 -0.1409 0.0310 0.7079 21995TIP3 H136884 1.350 10.082 12.234 -1.1008 1.6348 1.2457 21995TIP3 H236885 1.469 10.018 12.302 0.2243 -0.0584 -2.3728 21996TIP3 OH236886 9.102 9.784 14.788 -0.0362 0.5611 -0.4369 21996TIP3 H136887 9.190 9.815 14.767 -0.0223 1.0695 0.3570 21996TIP3 H236888 9.061 9.856 14.835 -0.5335 -0.0573 0.0992 21997TIP3 OH236889 0.762 6.141 10.137 -0.7249 -0.3377 0.6697 21997TIP3 H136890 0.710 6.094 10.072 -1.4643 -0.2032 1.1499 21997TIP3 H236891 0.748 6.233 10.116 0.7414 -0.2893 -0.2857 21998TIP3 OH236892 11.446 8.174 2.698 0.2422 -0.6109 -0.0131 21998TIP3 H136893 11.367 8.148 2.745 0.9265 0.3617 1.8144 21998TIP3 H236894 11.480 8.093 2.661 -1.0380 -1.2122 0.0823 21999TIP3 OH236895 6.335 5.164 13.825 -0.0636 -0.3421 -0.0873 21999TIP3 H136896 6.381 5.146 13.742 -1.5397 1.4266 -1.3885 21999TIP3 H236897 6.243 5.173 13.800 -1.1190 -2.9066 2.3050 22000TIP3 OH236898 7.469 0.808 10.897 -0.4391 0.0133 -0.2386 22000TIP3 H136899 7.551 0.767 10.925 -0.3495 0.4778 0.1776 22000TIP3 H236900 7.405 0.737 10.900 -0.5078 0.1187 1.4603 22001TIP3 OH236901 5.054 3.064 0.803 0.5517 0.3540 -0.6143 22001TIP3 H136902 5.057 2.977 0.762 0.3673 0.6944 -1.3655 22001TIP3 H236903 5.058 3.125 0.730 -3.0552 0.9987 -0.4591 22002TIP3 OH236904 10.292 1.200 10.016 -0.4871 0.2549 0.4915 22002TIP3 H136905 10.371 1.147 10.012 0.4660 1.5180 1.5724 22002TIP3 H236906 10.281 1.234 9.927 -0.1197 -0.3509 0.2114 22003TIP3 OH236907 5.712 1.958 14.403 -0.2918 -0.0414 0.1667 22003TIP3 H136908 5.808 1.950 14.409 -0.4115 -2.0454 -0.1714 22003TIP3 H236909 5.693 2.037 14.454 1.5356 0.4599 0.1806 22004TIP3 OH236910 3.017 11.063 5.338 0.1145 0.4086 -0.4141 22004TIP3 H136911 2.930 11.092 5.310 -1.0897 -1.6020 1.0121 22004TIP3 H236912 3.046 11.003 5.269 -0.2129 0.0614 -0.2490 22005TIP3 OH236913 6.335 4.055 2.610 -0.0632 -0.3567 0.2896 22005TIP3 H136914 6.402 4.082 2.548 0.6156 -0.9767 0.7274 22005TIP3 H236915 6.266 4.016 2.556 0.6633 -1.1879 -0.0704 22006TIP3 OH236916 4.120 11.703 14.986 -0.3932 0.1197 0.3980 22006TIP3 H136917 4.104 11.720 14.894 -2.1772 -0.2380 0.6004 22006TIP3 H236918 4.069 11.771 15.032 -1.3987 -1.0518 1.1093 22007TIP3 OH236919 6.259 2.129 2.742 0.4507 0.0785 0.0392 22007TIP3 H136920 6.296 2.052 2.700 -1.0147 -0.9103 0.4686 22007TIP3 H236921 6.288 2.203 2.688 -0.0511 -0.9869 -1.7656 22008TIP3 OH236922 4.388 1.379 4.027 -0.8071 -0.0402 -0.3890 22008TIP3 H136923 4.422 1.445 3.968 -2.0453 -1.4241 -2.8213 22008TIP3 H236924 4.294 1.396 4.031 -0.7888 -0.1369 1.0099 22009TIP3 OH236925 0.183 0.512 4.418 -0.2545 -0.1379 0.5971 22009TIP3 H136926 0.158 0.496 4.509 0.7255 0.3416 0.9635 22009TIP3 H236927 0.237 0.438 4.394 -2.7471 -1.7280 -0.5437 22010TIP3 OH236928 10.173 4.154 10.723 -0.0241 -0.1069 0.5077 22010TIP3 H136929 10.112 4.103 10.776 -1.2986 0.1850 -0.6297 22010TIP3 H236930 10.255 4.150 10.771 -1.0632 -0.0423 2.3980 22011TIP3 OH236931 5.972 1.624 12.272 0.0177 0.1846 -0.4191 22011TIP3 H136932 5.961 1.714 12.244 -1.8378 -0.2421 -1.2011 22011TIP3 H236933 5.885 1.585 12.263 0.2429 -1.1025 2.0408 22012TIP3 OH236934 6.559 5.745 12.430 -0.0143 0.1187 0.1057 22012TIP3 H136935 6.524 5.705 12.510 -2.1644 -1.7328 -1.6033 22012TIP3 H236936 6.481 5.774 12.383 0.9997 -0.7682 -2.2360 22013TIP3 OH236937 2.265 9.393 2.831 0.2799 -0.1216 0.0421 22013TIP3 H136938 2.235 9.312 2.871 1.5193 -1.4100 -1.4545 22013TIP3 H236939 2.358 9.396 2.852 0.0748 1.3770 0.7905 22014TIP3 OH236940 5.702 10.313 12.960 -0.2577 0.1790 0.2403 22014TIP3 H136941 5.764 10.326 13.031 -0.4811 -0.4880 0.5587 22014TIP3 H236942 5.707 10.219 12.940 -2.9175 -0.4402 1.9293 22015TIP3 OH236943 7.866 2.119 10.019 -0.4443 -0.2843 0.6859 22015TIP3 H136944 7.824 2.153 9.940 2.3277 0.2589 -0.6650 22015TIP3 H236945 7.954 2.093 9.991 0.5329 -0.4443 3.5214 22016TIP3 OH236946 3.601 3.746 9.885 -0.3971 0.4937 -0.4323 22016TIP3 H136947 3.514 3.746 9.847 -0.7043 -0.6464 0.2265 22016TIP3 H236948 3.601 3.819 9.947 -1.0311 0.2164 -0.1068 22017TIP3 OH236949 11.058 6.212 9.751 -0.0599 -0.5154 -0.3930 22017TIP3 H136950 11.080 6.243 9.663 0.5656 -0.4977 -0.2378 22017TIP3 H236951 10.968 6.182 9.744 -0.0626 -0.3844 -1.0084 22018TIP3 OH236952 10.812 3.020 11.662 -0.6530 0.5932 0.5268 22018TIP3 H136953 10.816 3.044 11.754 -0.1464 -1.2453 1.0252 22018TIP3 H236954 10.720 3.032 11.639 -0.4606 2.8416 0.7118 22019TIP3 OH236955 4.428 6.051 0.017 -0.4261 -0.2577 0.0513 22019TIP3 H136956 4.333 6.039 0.013 -0.5983 0.4283 1.4157 22019TIP3 H236957 4.443 6.092 0.102 1.1964 -1.2334 0.2797 22020TIP3 OH236958 7.348 5.449 4.496 0.2035 1.0191 0.4399 22020TIP3 H136959 7.344 5.437 4.591 -0.0051 0.5191 0.3711 22020TIP3 H236960 7.313 5.367 4.460 2.2736 0.3048 -0.0906 22021TIP3 OH236961 7.689 0.159 3.938 -0.3929 -0.2651 -0.6570 22021TIP3 H136962 7.702 0.084 3.880 2.5355 -1.0493 0.8592 22021TIP3 H236963 7.743 0.229 3.900 2.3399 -1.0645 1.3982 22022TIP3 OH236964 1.360 4.034 2.176 0.0527 -0.1244 1.1266 22022TIP3 H136965 1.313 4.077 2.247 0.0821 0.3856 0.8450 22022TIP3 H236966 1.331 3.943 2.180 -0.2597 -0.0124 1.5289 22023TIP3 OH236967 4.109 2.816 1.704 0.0888 -0.2876 0.7748 22023TIP3 H136968 4.038 2.758 1.732 0.2692 -0.0381 1.7764 22023TIP3 H236969 4.068 2.902 1.699 0.1645 -0.2564 0.6981 22024TIP3 OH236970 11.498 7.864 1.596 -0.4538 -0.0610 0.4681 22024TIP3 H136971 11.468 7.778 1.626 0.8387 -1.3542 -1.7340 22024TIP3 H236972 11.469 7.870 1.505 4.0682 -0.6439 -1.2697 22025TIP3 OH236973 3.206 12.002 1.397 0.2118 0.1646 0.2715 22025TIP3 H136974 3.113 11.986 1.383 0.3854 -0.1826 -0.5251 22025TIP3 H236975 3.216 12.003 1.493 -0.5517 -0.0893 0.3600 22026TIP3 OH236976 1.880 3.996 3.792 -0.2815 -0.2564 -0.8206 22026TIP3 H136977 1.859 3.984 3.885 -1.0933 -1.1300 -1.1113 22026TIP3 H236978 1.809 3.954 3.745 0.0885 0.2357 -1.8555 22027TIP3 OH236979 2.122 2.475 3.030 -1.0531 -0.0335 0.4989 22027TIP3 H136980 2.089 2.483 3.120 -0.8253 1.3824 0.4750 22027TIP3 H236981 2.050 2.504 2.975 -1.7743 -2.3867 0.0765 22028TIP3 OH236982 7.619 4.853 0.567 0.0589 0.2189 -0.3679 22028TIP3 H136983 7.606 4.926 0.507 2.7789 0.9622 -0.1949 22028TIP3 H236984 7.589 4.885 0.652 0.2677 0.7576 -0.4982 22029TIP3 OH236985 5.330 10.699 1.620 -0.0363 0.3288 0.4082 22029TIP3 H136986 5.339 10.779 1.568 -0.5566 -0.2435 -0.5836 22029TIP3 H236987 5.242 10.706 1.659 -0.1071 0.2143 0.2699 22030TIP3 OH236988 7.658 7.180 13.841 -0.4311 0.4535 -0.0061 22030TIP3 H136989 7.601 7.166 13.917 -1.0112 2.2893 -0.0596 22030TIP3 H236990 7.627 7.262 13.803 1.8243 1.1759 -0.4327 22031TIP3 OH236991 1.217 1.786 1.823 0.0438 -0.9768 0.1309 22031TIP3 H136992 1.166 1.775 1.743 -0.8647 0.9434 0.3767 22031TIP3 H236993 1.195 1.874 1.853 0.3904 -1.6288 2.4901 22032TIP3 OH236994 0.758 10.193 13.533 1.0079 0.3187 0.0832 22032TIP3 H136995 0.675 10.211 13.576 1.2914 1.8763 0.0450 22032TIP3 H236996 0.775 10.101 13.550 -0.2389 0.2259 0.9298 22033TIP3 OH236997 6.113 9.395 14.075 -0.0282 0.3409 0.2590 22033TIP3 H136998 6.128 9.448 13.997 -0.1977 1.2881 0.8617 22033TIP3 H236999 6.025 9.358 14.063 -0.1632 0.7055 0.1318 22034TIP3 OH237000 9.955 11.437 10.267 -0.2534 0.1378 -0.7229 22034TIP3 H137001 9.929 11.363 10.322 -1.4196 -0.1882 -1.6685 22034TIP3 H237002 9.918 11.514 10.310 -1.4266 -0.1505 -1.1900 22035TIP3 OH237003 0.483 7.249 13.863 0.1540 0.0176 -0.3146 22035TIP3 H137004 0.502 7.326 13.810 1.5506 -0.5984 -0.7601 22035TIP3 H237005 0.498 7.175 13.805 0.7545 -0.6461 0.6471 22036TIP3 OH237006 2.983 7.188 14.824 -0.0601 0.8312 -0.2791 22036TIP3 H137007 2.946 7.150 14.745 -0.4450 1.4359 -0.3983 22036TIP3 H237008 2.908 7.205 14.881 0.2917 -0.5271 0.6530 22037TIP3 OH237009 5.501 11.745 14.939 0.0343 -0.6372 0.6982 22037TIP3 H137010 5.488 11.840 14.933 1.7042 -0.4606 -1.1985 22037TIP3 H237011 5.428 11.714 14.993 -0.3669 1.7508 1.6439 22038TIP3 OH237012 11.307 6.750 12.349 -0.3787 -0.3795 0.5100 22038TIP3 H137013 11.309 6.796 12.433 -1.8482 0.7445 -0.0404 22038TIP3 H237014 11.248 6.801 12.294 2.4826 0.4130 -2.1312 22039TIP3 OH237015 9.253 7.566 0.543 0.4076 0.8647 -0.1928 22039TIP3 H137016 9.168 7.549 0.502 0.8541 -0.9526 -0.4536 22039TIP3 H237017 9.283 7.647 0.502 -1.3258 1.7405 0.1602 22040TIP3 OH237018 7.912 0.845 14.075 0.5394 -0.1064 -0.1112 22040TIP3 H137019 7.864 0.820 14.154 -2.5014 0.4526 -1.6578 22040TIP3 H237020 7.971 0.915 14.105 0.6623 -0.9894 1.9251 22041TIP3 OH237021 5.922 11.270 13.513 -0.0817 0.0937 0.4252 22041TIP3 H137022 6.013 11.288 13.493 -0.4417 -0.6728 -2.3536 22041TIP3 H237023 5.919 11.175 13.528 -0.5103 -0.0224 -0.3247 22042TIP3 OH237024 2.996 10.006 5.660 -0.3463 -0.3275 0.2478 22042TIP3 H137025 3.055 10.010 5.585 0.5879 -0.4724 0.9512 22042TIP3 H237026 2.965 9.915 5.661 1.2997 -0.9411 1.2258 22043TIP3 OH237027 0.835 5.284 14.965 0.3086 0.2369 0.0504 22043TIP3 H137028 0.915 5.232 14.964 -0.0021 -0.2733 0.8029 22043TIP3 H237029 0.862 5.369 14.932 1.1380 0.0326 0.1658 22044TIP3 OH237030 6.696 0.427 9.079 0.3653 0.7257 -0.1333 22044TIP3 H137031 6.764 0.451 9.016 -2.0364 -0.2842 -3.3528 22044TIP3 H237032 6.618 0.474 9.049 -1.1803 -0.6988 1.4504 22045TIP3 OH237033 10.213 4.059 9.975 -0.0851 -0.1284 -0.0915 22045TIP3 H137034 10.266 4.124 10.021 1.4033 -0.9390 -0.5780 22045TIP3 H237035 10.253 4.054 9.887 -2.3047 0.7586 -1.2211 22046TIP3 OH237036 8.126 7.951 9.661 -0.1297 -0.6077 0.6766 22046TIP3 H137037 8.100 7.928 9.750 0.7649 -1.8188 0.6625 22046TIP3 H237038 8.100 8.042 9.651 -0.9254 -0.6691 1.9140 22047TIP3 OH237039 2.189 3.825 13.322 0.0567 0.0326 0.2709 22047TIP3 H137040 2.141 3.905 13.302 1.0785 0.3305 -1.1930 22047TIP3 H237041 2.160 3.761 13.256 -0.1367 -0.5425 0.9030 22048TIP3 OH237042 1.121 4.209 4.410 -0.3678 -0.4843 0.2454 22048TIP3 H137043 1.143 4.302 4.410 -1.0040 -0.3307 -0.3785 22048TIP3 H237044 1.169 4.173 4.485 1.2940 0.0012 -0.5496 22049TIP3 OH237045 10.039 7.247 12.383 0.4534 -0.5324 0.1998 22049TIP3 H137046 9.986 7.309 12.333 0.5047 0.2789 1.1321 22049TIP3 H237047 10.123 7.245 12.337 0.0907 -0.7698 -0.4719 22050TIP3 OH237048 8.989 9.681 0.759 0.1443 -0.0577 -0.7103 22050TIP3 H137049 9.010 9.762 0.712 -0.6561 0.1706 -0.6876 22050TIP3 H237050 9.041 9.686 0.839 -1.6393 1.5615 0.4093 22051TIP3 OH237051 4.690 11.948 2.286 -1.1768 -0.8630 -0.7984 22051TIP3 H137052 4.694 11.860 2.323 0.0951 0.0902 1.6093 22051TIP3 H237053 4.601 11.979 2.305 -1.0789 -1.0252 -0.0575 22052TIP3 OH237054 10.084 3.056 4.383 -0.5088 -0.3251 -0.2844 22052TIP3 H137055 10.011 3.019 4.433 -0.1231 0.1882 0.6803 22052TIP3 H237056 10.160 3.005 4.411 -0.4459 -0.6991 -1.1052 22053TIP3 OH237057 2.706 9.257 0.970 -0.4596 0.0002 -0.0454 22053TIP3 H137058 2.664 9.296 0.893 -0.0259 0.0295 -0.2708 22053TIP3 H237059 2.798 9.281 0.962 -0.6868 1.5181 1.4167 22054TIP3 OH237060 1.634 11.841 11.990 0.2575 -0.2242 -0.1934 22054TIP3 H137061 1.600 11.767 11.938 -1.8477 0.1083 0.6389 22054TIP3 H237062 1.602 11.825 12.078 -0.1185 1.6204 0.0347 22055TIP3 OH237063 11.923 1.985 4.140 0.2276 -0.9327 0.2037 22055TIP3 H137064 11.998 1.926 4.131 -0.0571 -1.3561 0.6061 22055TIP3 H237065 11.857 1.934 4.186 -0.5143 -0.7395 -0.6209 22056TIP3 OH237066 11.482 6.452 4.249 -0.1459 -0.3035 -0.5068 22056TIP3 H137067 11.554 6.457 4.311 -0.2063 -2.7100 -0.1490 22056TIP3 H237068 11.518 6.403 4.175 -0.5039 1.2765 -1.7612 22057TIP3 OH237069 3.248 2.758 9.925 0.2473 -0.6054 0.1267 22057TIP3 H137070 3.298 2.736 9.846 0.8377 -2.9642 1.0584 22057TIP3 H237071 3.198 2.679 9.944 -0.1317 0.0183 1.9234 22058TIP3 OH237072 11.010 2.577 3.713 0.5019 -0.2524 0.0299 22058TIP3 H137073 11.018 2.654 3.771 -1.6337 -0.7162 1.0281 22058TIP3 H237074 10.951 2.606 3.644 1.6704 -0.2543 -0.9904 22059TIP3 OH237075 12.021 4.844 5.230 -0.3104 -0.1105 -0.2485 22059TIP3 H137076 11.996 4.814 5.143 -2.2388 -0.2819 0.3098 22059TIP3 H237077 12.036 4.764 5.281 1.0627 -0.0097 -0.4634 22060TIP3 OH237078 8.611 8.943 1.341 0.0730 -0.1602 -0.3605 22060TIP3 H137079 8.529 8.964 1.387 0.6216 -0.1514 0.6457 22060TIP3 H237080 8.583 8.913 1.255 -1.0351 -0.6251 0.1337 22061TIP3 OH237081 9.047 1.765 8.725 -0.0074 0.7669 -0.1856 22061TIP3 H137082 9.118 1.829 8.716 0.9755 -0.0937 1.0535 22061TIP3 H237083 9.081 1.686 8.682 0.1218 0.1107 1.0803 22062TIP3 OH237084 3.068 0.876 14.977 -0.0243 0.2824 -0.1386 22062TIP3 H137085 3.013 0.799 14.964 -0.1054 0.3596 -0.2479 22062TIP3 H237086 3.009 0.941 15.017 0.0530 0.2757 -0.0111 22063TIP3 OH237087 5.276 4.277 0.144 -0.7418 0.2610 0.4227 22063TIP3 H137088 5.238 4.247 0.061 0.4111 -0.3567 0.0992 22063TIP3 H237089 5.360 4.317 0.119 -1.2904 1.9143 1.0793 22064TIP3 OH237090 1.843 3.834 14.805 -0.1947 0.3062 -0.4496 22064TIP3 H137091 1.796 3.884 14.739 -0.1055 0.6800 -0.2333 22064TIP3 H237092 1.779 3.822 14.876 -0.9938 -1.9482 -1.4832 22065TIP3 OH237093 8.229 9.731 12.789 -0.6391 0.6336 -0.0182 22065TIP3 H137094 8.180 9.660 12.830 0.2568 -1.0072 -1.6499 22065TIP3 H237095 8.178 9.755 12.712 -2.2860 3.6599 1.8309 22066TIP3 OH237096 3.477 5.342 0.472 -0.0413 -0.0348 -0.4916 22066TIP3 H137097 3.387 5.338 0.503 0.1794 0.0753 0.1745 22066TIP3 H237098 3.484 5.426 0.427 -0.0988 0.2480 0.0173 22067TIP3 OH237099 11.741 2.201 4.652 -0.4869 -0.7886 -0.4994 22067TIP3 H137100 11.668 2.224 4.709 0.8395 0.0285 0.9559 22067TIP3 H237101 11.753 2.279 4.597 -0.8295 -1.0022 -0.8803 22068TIP3 OH237102 11.127 5.936 3.810 -0.6444 -0.4086 0.2445 22068TIP3 H137103 11.064 5.925 3.739 0.1732 -2.4266 -0.2310 22068TIP3 H237104 11.144 6.030 3.812 -0.0549 -0.3317 -2.8238 22069TIP3 OH237105 5.706 11.319 5.470 0.2473 -0.7622 0.0368 22069TIP3 H137106 5.742 11.328 5.558 -0.3181 -0.2295 0.2278 22069TIP3 H237107 5.782 11.305 5.414 0.8822 1.2383 0.3027 22070TIP3 OH237108 2.226 8.033 10.169 -0.2956 0.0297 0.1466 22070TIP3 H137109 2.162 8.083 10.118 -0.7909 -1.4191 -0.7236 22070TIP3 H237110 2.305 8.034 10.115 0.0484 0.7918 0.6526 22071TIP3 OH237111 2.954 2.262 14.497 0.0756 0.0318 -0.0288 22071TIP3 H137112 2.933 2.229 14.584 1.5821 -2.4524 -0.5164 22071TIP3 H237113 2.939 2.357 14.504 -1.4660 -0.2935 2.3954 22072TIP3 OH237114 1.170 5.308 2.493 0.3546 0.9639 -0.3603 22072TIP3 H137115 1.125 5.300 2.409 2.3398 0.2515 -1.4188 22072TIP3 H237116 1.154 5.224 2.537 1.5624 0.2409 -1.2429 22073TIP3 OH237117 0.207 9.393 4.034 0.1644 0.3799 0.2007 22073TIP3 H137118 0.149 9.361 4.104 0.1551 -0.0724 -0.0104 22073TIP3 H237119 0.203 9.325 3.967 -0.1140 0.9763 -0.4043 22074TIP3 OH237120 10.935 3.724 0.000 0.0015 -0.1855 0.0257 22074TIP3 H137121 10.878 3.763 15.395 -0.8070 0.5871 1.1355 22074TIP3 H237122 11.024 3.737 15.427 -0.4335 -1.1999 -1.6217 22075TIP3 OH237123 0.378 9.740 12.928 0.5169 0.9049 -0.1985 22075TIP3 H137124 0.309 9.720 12.992 1.3564 2.7716 1.3813 22075TIP3 H237125 0.455 9.694 12.960 1.3274 2.9976 1.0573 22076TIP3 OH237126 0.458 3.347 13.120 -0.2740 -0.1999 0.7756 22076TIP3 H137127 0.514 3.270 13.124 -0.2157 -0.3035 -1.1182 22076TIP3 H237128 0.370 3.312 13.106 -0.4478 0.0483 1.2198 22077TIP3 OH237129 4.384 1.227 4.925 -0.3678 -0.7024 0.1036 22077TIP3 H137130 4.462 1.280 4.911 -0.7123 -0.3924 -0.7600 22077TIP3 H237131 4.385 1.163 4.853 0.2921 -2.2080 1.3821 22078TIP3 OH237132 2.453 1.397 4.379 0.1364 0.0014 0.6561 22078TIP3 H137133 2.509 1.425 4.451 0.1607 0.5774 0.4225 22078TIP3 H237134 2.511 1.390 4.304 0.4807 -2.4379 1.0605 22079TIP3 OH237135 8.233 8.474 12.319 0.0601 -0.9119 -0.1453 22079TIP3 H137136 8.320 8.493 12.353 -0.7023 -0.5975 1.7395 22079TIP3 H237137 8.224 8.530 12.242 0.7068 0.7179 0.9150 22080TIP3 OH237138 8.842 1.750 10.550 -0.2699 -0.0367 0.4675 22080TIP3 H137139 8.755 1.756 10.511 0.2252 -1.4348 -0.9715 22080TIP3 H237140 8.902 1.757 10.475 0.8032 -0.3159 1.2747 22081TIP3 OH237141 9.153 8.843 13.011 0.4206 -0.0073 0.1891 22081TIP3 H137142 9.199 8.767 13.045 0.6008 -0.6274 -1.3580 22081TIP3 H237143 9.190 8.857 12.924 0.0395 1.5573 0.2360 22082TIP3 OH237144 3.131 8.930 12.253 0.6791 0.0035 -0.0988 22082TIP3 H137145 3.063 8.957 12.191 1.2527 0.5387 -0.5158 22082TIP3 H237146 3.083 8.891 12.326 0.0068 -1.0955 -1.0870 22083TIP3 OH237147 3.345 10.338 10.108 -0.2325 -0.2137 -0.5481 22083TIP3 H137148 3.326 10.410 10.047 0.2698 0.0191 -0.4327 22083TIP3 H237149 3.407 10.282 10.061 -0.2047 -0.2833 -0.4292 22084TIP3 OH237150 7.553 4.435 1.922 -0.2534 0.7419 -0.0635 22084TIP3 H137151 7.606 4.380 1.865 -1.2355 0.5607 -0.8327 22084TIP3 H237152 7.486 4.377 1.957 -0.0080 0.9848 0.8245 22085TIP3 OH237153 3.886 8.916 4.907 0.1867 -0.0764 -0.1431 22085TIP3 H137154 3.903 8.886 4.997 0.1284 -0.5587 -0.2864 22085TIP3 H237155 3.867 9.009 4.915 -1.8288 -0.4906 0.6146 22086TIP3 OH237156 2.259 4.055 0.578 -0.5882 0.1204 0.3075 22086TIP3 H137157 2.279 4.146 0.599 -0.6974 0.9914 -2.9512 22086TIP3 H237158 2.189 4.060 0.513 0.4976 -2.2105 -1.1483 22087TIP3 OH237159 1.270 3.362 3.952 0.3741 0.4041 -0.1345 22087TIP3 H137160 1.317 3.443 3.972 0.1540 0.3772 0.5125 22087TIP3 H237161 1.184 3.373 3.991 0.3537 -0.1530 -0.0031 22088TIP3 OH237162 9.681 9.961 13.977 -0.6193 0.0675 0.8336 22088TIP3 H137163 9.670 10.046 13.933 1.0414 0.1202 0.4608 22088TIP3 H237164 9.727 9.982 14.058 2.2477 -0.6965 -0.4918 22089TIP3 OH237165 7.801 3.941 1.046 -0.2101 0.2430 0.0173 22089TIP3 H137166 7.822 3.974 1.134 -2.7810 2.3523 -0.0146 22089TIP3 H237167 7.762 3.855 1.061 -0.1596 0.3646 0.9154 22090TIP3 OH237168 9.896 9.214 13.974 -0.2234 0.2750 -0.3771 22090TIP3 H137169 9.849 9.164 14.041 1.2706 0.0567 0.5491 22090TIP3 H237170 9.907 9.152 13.901 0.6566 -0.4152 0.3273 22091TIP3 OH237171 4.940 1.691 0.885 0.2347 0.7483 0.3026 22091TIP3 H137172 4.886 1.762 0.850 0.8797 1.2765 0.3352 22091TIP3 H237173 5.003 1.735 0.943 1.6609 0.3658 -0.8802 22092TIP3 OH237174 5.961 0.890 13.543 -0.7326 -0.0914 0.2228 22092TIP3 H137175 6.001 0.953 13.603 -0.6081 0.8156 -0.7758 22092TIP3 H237176 6.001 0.806 13.567 -0.5999 0.2673 1.3114 22093TIP3 OH237177 10.915 11.871 13.401 -0.0046 -0.1835 -0.4991 22093TIP3 H137178 10.944 11.814 13.473 -1.0940 -0.0125 0.1018 22093TIP3 H237179 10.877 11.947 13.445 -1.0966 -0.2820 -1.2246 22094TIP3 OH237180 5.382 6.825 11.086 0.3165 -0.0755 0.4974 22094TIP3 H137181 5.295 6.812 11.122 0.6964 0.4036 1.6283 22094TIP3 H237182 5.441 6.788 11.151 0.9195 -2.6688 -1.3270 22095TIP3 OH237183 5.862 9.474 1.879 -0.7256 -0.4229 -0.1680 22095TIP3 H137184 5.910 9.401 1.918 -0.7877 -0.3824 -0.0149 22095TIP3 H237185 5.886 9.550 1.932 -0.4961 -0.2919 -0.4578 22096TIP3 OH237186 11.624 2.546 2.519 0.4748 0.2609 0.0321 22096TIP3 H137187 11.584 2.588 2.595 1.6400 -1.3498 1.6047 22096TIP3 H237188 11.620 2.613 2.450 0.8409 2.3867 1.9510 22097TIP3 OH237189 10.619 9.433 6.069 -0.1049 0.0872 -0.4502 22097TIP3 H137190 10.669 9.512 6.090 -0.3028 -0.2882 1.6112 22097TIP3 H237191 10.686 9.368 6.046 0.1300 0.4818 -0.9148 22098TIP3 OH237192 0.805 5.214 11.556 0.5977 0.1667 0.4032 22098TIP3 H137193 0.813 5.203 11.461 0.3088 0.0185 0.3942 22098TIP3 H237194 0.890 5.249 11.584 1.0922 -0.8825 0.2609 22099TIP3 OH237195 9.634 2.427 1.795 -0.2227 0.2131 0.1364 22099TIP3 H137196 9.720 2.410 1.755 -0.7587 -1.7049 -0.3447 22099TIP3 H237197 9.590 2.486 1.734 0.6891 1.1106 0.3248 22100TIP3 OH237198 11.010 3.402 9.719 -0.1950 -0.0457 0.0626 22100TIP3 H137199 10.980 3.473 9.776 0.4031 1.0238 -0.9143 22100TIP3 H237200 11.077 3.357 9.770 -0.7941 -0.1135 0.8145 22101TIP3 OH237201 7.888 4.363 12.959 -0.0753 0.0536 -0.1050 22101TIP3 H137202 7.944 4.289 12.936 -0.6935 -0.2739 -0.5810 22101TIP3 H237203 7.844 4.386 12.877 0.1448 0.9807 0.0216 22102TIP3 OH237204 5.715 5.993 4.413 0.4244 0.1990 -0.8150 22102TIP3 H137205 5.619 5.995 4.410 0.2017 -0.6731 2.1172 22102TIP3 H237206 5.739 5.924 4.352 -0.9550 -0.5930 -0.5254 22103TIP3 OH237207 2.703 7.615 2.038 0.7448 0.0134 0.3999 22103TIP3 H137208 2.664 7.592 2.123 -0.3923 -0.4631 -0.2273 22103TIP3 H237209 2.793 7.581 2.043 1.3098 1.6081 2.0776 22104TIP3 OH237210 8.520 1.126 2.167 0.5507 0.1411 -0.3659 22104TIP3 H137211 8.435 1.106 2.204 0.9176 -1.0462 -0.1431 22104TIP3 H237212 8.506 1.124 2.072 0.2612 0.2761 -0.3262 22105TIP3 OH237213 8.817 3.797 14.280 -0.8598 -0.4914 0.0527 22105TIP3 H137214 8.788 3.807 14.371 1.2699 -0.1456 0.7411 22105TIP3 H237215 8.889 3.734 14.284 0.8801 1.3295 -1.0101 22106TIP3 OH237216 10.695 10.237 5.479 -0.2958 0.7388 0.2472 22106TIP3 H137217 10.729 10.214 5.566 -2.3000 -0.2889 0.8163 22106TIP3 H237218 10.725 10.167 5.422 0.1806 0.8824 0.3171 22107TIP3 OH237219 4.288 4.723 4.559 0.2854 -0.2587 -0.5223 22107TIP3 H137220 4.202 4.707 4.519 -1.3231 -0.7662 2.7910 22107TIP3 H237221 4.301 4.649 4.618 3.1189 -0.2273 -0.9567 22108TIP3 OH237222 1.897 0.157 13.750 0.4944 -0.2970 0.3674 22108TIP3 H137223 1.940 0.211 13.683 -0.7274 0.3343 0.0581 22108TIP3 H237224 1.904 0.208 13.830 1.0953 -0.6056 0.5168 22109TIP3 OH237225 5.101 7.228 4.777 0.0600 -0.3178 0.5250 22109TIP3 H137226 5.182 7.227 4.728 0.1827 1.2714 0.6496 22109TIP3 H237227 5.052 7.152 4.745 1.4471 -1.1235 0.2435 22110TIP3 OH237228 8.597 8.360 14.878 0.0291 0.0859 -0.0584 22110TIP3 H137229 8.633 8.408 14.952 2.1571 -0.7590 -0.4642 22110TIP3 H237230 8.633 8.405 14.801 -0.8282 -0.0232 -0.5294 22111TIP3 OH237231 7.635 10.064 11.211 0.5364 0.1180 0.1174 22111TIP3 H137232 7.696 10.097 11.145 -0.1475 1.9967 0.3467 22111TIP3 H237233 7.549 10.091 11.179 -0.0198 -0.9851 0.6425 22112TIP3 OH237234 6.704 3.522 0.963 0.1201 -0.2099 0.3595 22112TIP3 H137235 6.776 3.573 0.925 1.3303 -2.0325 0.0757 22112TIP3 H237236 6.636 3.523 0.895 -0.2188 1.6238 0.6763 22113TIP3 OH237237 4.230 4.093 12.351 -0.5724 -0.7185 -0.1524 22113TIP3 H137238 4.226 4.043 12.269 -1.6833 1.6563 -1.6693 22113TIP3 H237239 4.323 4.107 12.366 -0.3347 1.1944 -2.6887 22114TIP3 OH237240 10.983 1.318 10.715 0.2175 0.4750 -0.1709 22114TIP3 H137241 10.911 1.338 10.655 -0.6557 -1.5498 0.1163 22114TIP3 H237242 10.941 1.311 10.801 0.4625 -1.8216 -0.1549 22115TIP3 OH237243 7.364 3.965 13.999 -0.2153 -0.6438 -0.2846 22115TIP3 H137244 7.409 3.887 14.033 -0.8072 -0.6488 0.5198 22115TIP3 H237245 7.412 3.987 13.920 0.8331 -1.0045 0.2274 22116TIP3 OH237246 8.029 7.636 9.290 0.1576 -0.0347 0.2282 22116TIP3 H137247 8.100 7.655 9.229 0.2303 0.9623 0.5966 22116TIP3 H237248 8.058 7.676 9.372 -0.4690 -0.3340 0.5978 22117TIP3 OH237249 10.575 5.538 1.401 0.0897 -0.1736 -0.0142 22117TIP3 H137250 10.572 5.452 1.443 0.4184 0.7779 2.0777 22117TIP3 H237251 10.546 5.599 1.469 0.0978 1.4134 -1.3635 22118TIP3 OH237252 0.231 3.979 4.375 -0.0861 0.1286 0.5223 22118TIP3 H137253 0.305 4.037 4.357 -0.0762 -0.3875 -1.3350 22118TIP3 H237254 0.173 3.989 4.299 -0.3084 -1.9101 0.3600 22119TIP3 OH237255 3.282 0.065 10.659 0.1567 -0.0938 -0.4212 22119TIP3 H137256 3.356 0.088 10.603 -0.6973 1.2071 -1.0547 22119TIP3 H237257 3.268 0.143 10.713 1.8209 -1.7332 2.6767 22120TIP3 OH237258 0.081 7.159 15.047 0.3250 -0.3009 -0.7782 22120TIP3 H137259 0.067 7.230 15.109 -2.6586 -2.0835 0.7999 22120TIP3 H237260 0.014 7.172 14.980 0.0777 -1.3496 -0.7451 22121TIP3 OH237261 5.886 5.539 2.391 -0.1404 -0.2176 -0.6702 22121TIP3 H137262 5.944 5.530 2.315 2.7463 -1.6415 1.4904 22121TIP3 H237263 5.858 5.449 2.410 -1.2199 0.1812 -0.3232 22122TIP3 OH237264 4.766 3.852 12.657 0.0274 0.0137 -0.1381 22122TIP3 H137265 4.795 3.929 12.607 -2.3230 0.3884 -1.0831 22122TIP3 H237266 4.755 3.884 12.746 1.8394 -0.0046 0.1182 22123TIP3 OH237267 6.639 8.567 2.155 0.4148 -0.1506 -0.3962 22123TIP3 H137268 6.570 8.582 2.090 -0.9573 0.2276 1.0707 22123TIP3 H237269 6.698 8.504 2.114 -2.3903 -2.8381 -0.6502 22124TIP3 OH237270 8.494 0.615 0.058 -0.2795 0.1093 -0.3841 22124TIP3 H137271 8.504 0.553 15.446 1.7022 -0.5483 0.3699 22124TIP3 H237272 8.409 0.594 0.096 0.1577 -1.8999 -0.4180 22125TIP3 OH237273 9.184 11.454 14.646 -0.0694 0.4768 -0.2287 22125TIP3 H137274 9.212 11.445 14.737 -1.5935 -0.9179 0.1380 22125TIP3 H237275 9.121 11.526 14.648 0.7866 1.2652 -0.4416 22126TIP3 OH237276 11.318 6.339 13.318 0.4384 -0.4666 0.3744 22126TIP3 H137277 11.412 6.327 13.330 0.1544 -1.2848 2.2043 22126TIP3 H237278 11.304 6.432 13.336 0.8882 -0.3523 0.1536 22127TIP3 OH237279 8.303 1.302 0.856 0.3493 0.8444 -0.2392 22127TIP3 H137280 8.216 1.329 0.828 0.9981 1.9811 -1.2454 22127TIP3 H237281 8.339 1.379 0.900 0.1158 -0.2543 2.0135 22128TIP3 OH237282 5.334 7.468 10.126 -0.3457 0.1325 0.6213 22128TIP3 H137283 5.292 7.440 10.045 1.1265 -0.6908 0.1099 22128TIP3 H237284 5.394 7.538 10.100 0.1634 -0.1610 0.9767 22129TIP3 OH237285 5.284 6.232 4.527 0.1043 -0.0636 0.3773 22129TIP3 H137286 5.214 6.167 4.522 -0.5129 0.6689 -0.8058 22129TIP3 H237287 5.250 6.300 4.586 0.5392 -0.5367 1.1939 22130TIP3 OH237288 3.497 11.078 10.916 0.1110 -0.0920 -0.2613 22130TIP3 H137289 3.477 10.986 10.896 2.1237 -0.8534 0.9169 22130TIP3 H237290 3.568 11.101 10.857 -1.8455 1.5355 -2.1597 22131TIP3 OH237291 0.676 5.769 0.326 -0.1315 0.2490 0.3674 22131TIP3 H137292 0.680 5.855 0.368 1.7176 0.5351 -0.3085 22131TIP3 H237293 0.766 5.738 0.326 -0.9566 -2.4591 2.0486 22132TIP3 OH237294 10.639 2.603 1.447 -0.2491 -0.0423 -0.5273 22132TIP3 H137295 10.652 2.570 1.359 -1.8022 -1.1771 -0.3636 22132TIP3 H237296 10.646 2.526 1.504 1.2398 0.7401 0.4311 22133TIP3 OH237297 2.869 1.817 3.072 0.3711 -0.2787 0.2092 22133TIP3 H137298 2.952 1.775 3.094 0.7572 -1.2049 -2.6458 22133TIP3 H237299 2.893 1.905 3.043 0.0954 0.1765 1.3022 22134TIP3 OH237300 3.721 0.976 4.049 0.2217 0.1934 0.1472 22134TIP3 H137301 3.628 0.991 4.034 0.1980 -0.5228 -0.4689 22134TIP3 H237302 3.744 1.035 4.121 -0.0737 2.3896 -1.4855 22135TIP3 OH237303 11.914 8.799 1.412 0.0089 -0.4287 -0.1974 22135TIP3 H137304 11.821 8.792 1.433 -0.6518 3.5803 -0.8883 22135TIP3 H237305 11.957 8.814 1.496 -0.3698 0.2137 -0.1111 22136TIP3 OH237306 4.849 11.130 14.141 0.7966 0.4761 0.0620 22136TIP3 H137307 4.850 11.067 14.069 0.7445 0.3004 0.2142 22136TIP3 H237308 4.770 11.183 14.126 -0.0579 -0.5369 0.8253 22137TIP3 OH237309 3.309 9.706 5.645 0.3685 0.1708 -0.6151 22137TIP3 H137310 3.360 9.717 5.725 -0.7177 -1.7454 0.4509 22137TIP3 H237311 3.357 9.641 5.594 0.2409 0.1724 -0.7397 22138TIP3 OH237312 1.564 4.040 1.171 0.2077 -0.3443 -0.0797 22138TIP3 H137313 1.496 4.004 1.114 -0.6757 2.3927 -0.8617 22138TIP3 H237314 1.523 4.045 1.258 0.2468 -0.9149 -0.0233 22139TIP3 OH237315 2.192 0.351 3.484 -0.1627 0.1807 0.2182 22139TIP3 H137316 2.282 0.322 3.498 0.1632 -0.5466 -2.7230 22139TIP3 H237317 2.138 0.277 3.512 0.1276 0.5032 1.7046 22140TIP3 OH237318 3.097 11.654 3.827 0.1823 -0.1367 0.2264 22140TIP3 H137319 3.152 11.730 3.805 0.8991 -0.5699 0.4819 22140TIP3 H237320 3.028 11.691 3.882 1.2729 0.1528 1.4629 22141TIP3 OH237321 12.039 6.794 0.276 0.3749 -0.8604 -0.5007 22141TIP3 H137322 12.086 6.719 0.313 1.8483 -0.9538 -2.4245 22141TIP3 H237323 11.983 6.757 0.208 -1.2897 -0.5355 0.6385 22142TIP3 OH237324 10.679 11.084 4.612 0.0677 0.0978 -0.2152 22142TIP3 H137325 10.611 11.099 4.678 -0.0999 1.2307 -0.6203 22142TIP3 H237326 10.760 11.074 4.662 -0.2140 -0.0533 0.2146 22143TIP3 OH237327 11.233 1.133 1.418 0.1927 0.1707 0.2652 22143TIP3 H137328 11.226 1.216 1.466 -0.2072 0.4959 -0.3451 22143TIP3 H237329 11.295 1.151 1.347 -1.0666 0.4207 -0.8068 22144TIP3 OH237330 11.594 5.797 2.307 0.1328 0.1919 -0.5903 22144TIP3 H137331 11.539 5.719 2.294 2.2945 -1.7245 0.8990 22144TIP3 H237332 11.533 5.864 2.339 -1.5089 -1.5391 0.1640 22145TIP3 OH237333 8.950 8.741 3.608 -0.3962 0.4226 -0.7368 22145TIP3 H137334 8.977 8.791 3.685 -1.0021 3.2571 -2.2497 22145TIP3 H237335 8.856 8.731 3.617 -0.4247 0.4832 -0.9499 22146TIP3 OH237336 5.182 8.381 0.048 -0.1441 0.4515 0.1972 22146TIP3 H137337 5.137 8.437 15.445 -1.0557 -0.9238 -0.4290 22146TIP3 H237338 5.144 8.406 0.132 -1.3557 0.0505 -0.2019 22147TIP3 OH237339 11.196 2.347 12.484 0.0307 -0.2866 -0.3096 22147TIP3 H137340 11.141 2.406 12.432 -0.1533 -0.2383 -0.0600 22147TIP3 H237341 11.168 2.361 12.574 -0.1406 -0.8921 -0.2671 22148TIP3 OH237342 6.652 4.651 4.248 0.0149 0.2551 -0.4570 22148TIP3 H137343 6.642 4.556 4.252 0.0521 0.2839 1.4683 22148TIP3 H237344 6.563 4.684 4.259 0.1691 0.4266 0.3616 22149TIP3 OH237345 2.584 2.297 1.591 -0.1154 -0.8097 0.2349 22149TIP3 H137346 2.573 2.289 1.685 0.4541 1.1913 0.5243 22149TIP3 H237347 2.496 2.292 1.555 -0.4275 -0.6757 0.9805 22150TIP3 OH237348 3.911 0.116 5.691 -0.2666 -0.6681 -0.4609 22150TIP3 H137349 3.970 0.162 5.631 -1.0555 0.3094 -0.5039 22150TIP3 H237350 3.834 0.096 5.639 -0.2391 -1.4016 -0.2361 22151TIP3 OH237351 5.247 0.922 2.369 0.4498 -0.0737 -0.1515 22151TIP3 H137352 5.283 1.010 2.355 -0.4920 0.8535 2.6693 22151TIP3 H237353 5.192 0.906 2.291 0.0029 2.1888 -0.3598 22152TIP3 OH237354 7.387 10.486 9.767 0.2366 -0.5863 0.1077 22152TIP3 H137355 7.463 10.458 9.717 -0.6836 0.0322 -1.7548 22152TIP3 H237356 7.337 10.541 9.706 -2.5096 -2.2342 0.6653 22153TIP3 OH237357 2.085 1.222 1.949 0.1180 0.4330 -0.1728 22153TIP3 H137358 2.048 1.300 1.990 0.4311 -0.4165 1.8662 22153TIP3 H237359 2.109 1.165 2.023 0.7010 -1.2244 -1.5614 22154TIP3 OH237360 0.778 1.661 0.297 -0.2860 0.2284 -0.0960 22154TIP3 H137361 0.812 1.751 0.294 4.1004 -1.0341 2.1745 22154TIP3 H237362 0.838 1.616 0.356 -1.5430 -4.5346 -2.0257 22155TIP3 OH237363 11.260 2.842 10.730 -0.3766 0.8551 0.1634 22155TIP3 H137364 11.259 2.837 10.825 -2.0500 -1.5338 0.1021 22155TIP3 H237365 11.210 2.922 10.710 1.0355 2.0685 1.2297 22156TIP3 OH237366 5.521 5.070 14.178 -0.2403 -0.4190 0.2429 22156TIP3 H137367 5.578 5.145 14.197 -0.8990 -0.2519 1.6543 22156TIP3 H237368 5.434 5.107 14.169 -0.0881 -0.5551 -2.8068 22157TIP3 OH237369 11.453 7.505 15.390 -0.5740 -0.7685 0.6013 22157TIP3 H137370 11.533 7.454 15.378 0.9208 1.4385 0.4852 22157TIP3 H237371 11.431 7.494 0.022 0.3868 -0.6995 0.8456 22158TIP3 OH237372 9.101 10.309 13.043 0.3532 0.1699 -0.5231 22158TIP3 H137373 9.089 10.261 13.125 0.1608 1.3310 0.1382 22158TIP3 H237374 9.083 10.244 12.975 -0.4582 -0.5559 0.3591 22159TIP3 OH237375 4.900 4.171 4.988 0.2589 -0.4176 0.4778 22159TIP3 H137376 4.989 4.204 4.998 -0.4126 1.5423 0.4011 22159TIP3 H237377 4.873 4.202 4.901 -0.8653 -0.0248 0.9561 22160TIP3 OH237378 7.212 0.224 10.516 -0.2634 0.6222 -0.0073 22160TIP3 H137379 7.272 0.232 10.591 0.0923 2.2019 -0.4209 22160TIP3 H237380 7.240 0.144 10.471 0.2208 0.2442 0.9383 22161TIP3 OH237381 6.018 5.844 3.260 -0.7243 0.7217 0.5213 22161TIP3 H137382 6.002 5.793 3.339 -0.8426 -0.3726 -0.1892 22161TIP3 H237383 6.026 5.934 3.291 2.0542 0.0391 2.1303 22162TIP3 OH237384 8.863 8.109 0.207 0.3948 -0.0751 0.7050 22162TIP3 H137385 8.832 8.150 0.288 -1.9635 -1.3699 0.5112 22162TIP3 H237386 8.791 8.119 0.145 1.4106 -0.8137 -0.6593 22163TIP3 OH237387 1.501 11.390 0.856 -0.1699 -0.3217 -0.2663 22163TIP3 H137388 1.593 11.363 0.844 -0.2453 -0.7819 0.1634 22163TIP3 H237389 1.479 11.434 0.774 0.3284 -0.5197 -0.5148 22164TIP3 OH237390 4.633 7.573 6.162 0.4097 0.6041 -0.1047 22164TIP3 H137391 4.621 7.659 6.202 0.0493 1.0272 -1.0985 22164TIP3 H237392 4.651 7.591 6.070 -0.1940 -0.4023 -0.4391 22165TIP3 OH237393 5.780 11.891 11.212 -0.4703 0.5005 -0.5419 22165TIP3 H137394 5.783 11.918 11.304 -0.7339 1.3574 -0.7680 22165TIP3 H237395 5.780 11.796 11.214 0.3782 0.5107 0.3106 22166TIP3 OH237396 10.089 5.410 2.762 -0.2751 0.6049 0.8171 22166TIP3 H137397 10.010 5.364 2.790 -0.6740 1.1408 0.5753 22166TIP3 H237398 10.058 5.495 2.731 0.3202 0.5599 0.0866 22167TIP3 OH237399 10.240 1.670 9.460 0.1970 -0.2576 -0.3595 22167TIP3 H137400 10.262 1.583 9.428 -1.3406 -0.4740 -0.9259 22167TIP3 H237401 10.154 1.688 9.422 -0.4562 0.6394 1.4235 22168TIP3 OH237402 12.019 7.125 13.521 -0.4927 0.1720 0.0783 22168TIP3 H137403 12.035 7.159 13.433 0.5015 -0.9084 -0.1806 22168TIP3 H237404 12.071 7.181 13.578 -1.7151 1.3385 0.0863 22169TIP3 OH237405 8.699 2.031 1.508 -0.1008 0.1018 -0.4107 22169TIP3 H137406 8.788 2.061 1.494 -0.2426 1.3954 1.2617 22169TIP3 H237407 8.647 2.081 1.445 0.5603 -2.8432 -3.6678 22170TIP3 OH237408 4.962 6.486 0.113 -0.5235 -0.3414 -0.5693 22170TIP3 H137409 4.969 6.524 0.025 -2.3241 0.1298 -0.5541 22170TIP3 H237410 4.954 6.562 0.171 -1.0188 -0.6760 -0.1908 22171TIP3 OH237411 11.837 0.591 13.142 0.2584 0.0162 -0.1437 22171TIP3 H137412 11.824 0.655 13.212 -0.0239 -1.5671 1.3286 22171TIP3 H237413 11.782 0.517 13.166 1.2578 -1.1609 -1.2786 22172TIP3 OH237414 8.586 10.161 9.455 0.0971 0.0819 -0.1888 22172TIP3 H137415 8.632 10.219 9.395 -1.0795 0.4208 -0.7844 22172TIP3 H237416 8.643 10.084 9.462 0.1232 -0.0946 -1.9796 22173TIP3 OH237417 4.278 4.407 12.031 0.3043 0.3342 0.2023 22173TIP3 H137418 4.365 4.385 12.064 0.4478 -2.2162 -1.5534 22173TIP3 H237419 4.292 4.439 11.943 -0.5154 -0.4543 -0.2419 22174TIP3 OH237420 3.641 3.845 13.313 -0.4133 -0.4660 0.4119 22174TIP3 H137421 3.579 3.861 13.385 -1.9636 0.4254 -1.0521 22174TIP3 H237422 3.641 3.750 13.302 -0.8628 -0.5415 1.0012 22175TIP3 OH237423 4.561 1.328 12.058 0.2829 -0.1534 0.3303 22175TIP3 H137424 4.581 1.410 12.015 1.8416 -1.2108 -1.0697 22175TIP3 H237425 4.599 1.337 12.146 1.5123 0.1952 -0.2160 22176TIP3 OH237426 11.164 8.232 1.276 -0.5223 -0.1517 -0.2789 22176TIP3 H137427 11.178 8.211 1.184 -0.3084 -1.3658 0.0085 22176TIP3 H237428 11.241 8.283 1.302 0.1383 -1.0747 -0.4018 22177TIP3 OH237429 5.626 7.625 10.977 -0.2449 0.0851 0.1499 22177TIP3 H137430 5.643 7.703 11.030 2.4848 -0.2174 -0.1460 22177TIP3 H237431 5.662 7.646 10.891 2.2909 -2.0427 0.5479 22178TIP3 OH237432 6.096 1.587 9.642 -0.2461 -0.0012 0.0384 22178TIP3 H137433 6.117 1.511 9.588 -0.1050 0.6335 -0.8221 22178TIP3 H237434 6.025 1.631 9.595 -1.2681 -0.3307 1.2267 22179TIP3 OH237435 5.727 0.247 5.136 -0.4894 0.2198 -0.0288 22179TIP3 H137436 5.683 0.331 5.139 -0.0856 0.4941 -1.2620 22179TIP3 H237437 5.657 0.183 5.123 -0.6046 0.5987 -1.4055 22180TIP3 OH237438 10.320 2.884 1.171 0.4513 0.4847 0.3051 22180TIP3 H137439 10.254 2.953 1.165 0.0419 0.1537 0.9424 22180TIP3 H237440 10.361 2.882 1.084 -1.0804 0.0098 -0.4363 22181TIP3 OH237441 9.876 7.897 10.102 -0.2783 -0.0605 0.2925 22181TIP3 H137442 9.835 7.915 10.186 -1.2686 -0.0267 -0.1816 22181TIP3 H237443 9.804 7.871 10.045 0.1695 1.1960 -0.9128 22182TIP3 OH237444 3.651 2.616 1.371 -0.1629 -0.9952 -0.0881 22182TIP3 H137445 3.684 2.529 1.393 1.5285 -0.6208 -0.9961 22182TIP3 H237446 3.659 2.665 1.453 0.0651 -1.3526 0.1069 22183TIP3 OH237447 1.911 2.440 12.114 0.4380 -0.1522 -0.4039 22183TIP3 H137448 1.884 2.441 12.023 -1.4982 2.5950 0.0734 22183TIP3 H237449 1.904 2.348 12.140 1.3552 -1.0551 -3.0346 22184TIP3 OH237450 3.733 10.853 1.156 -0.1285 -0.3494 -0.0134 22184TIP3 H137451 3.639 10.874 1.154 -0.0612 0.2915 1.7952 22184TIP3 H237452 3.771 10.919 1.215 1.5019 -0.4828 -0.8630 22185TIP3 OH237453 4.040 1.058 13.965 -0.1104 -0.6972 0.2132 22185TIP3 H137454 4.049 1.153 13.976 0.3836 -0.6325 -0.6260 22185TIP3 H237455 4.054 1.022 14.053 1.5348 -0.1013 0.2404 22186TIP3 OH237456 0.656 7.948 1.872 -0.2014 -0.2115 -0.1806 22186TIP3 H137457 0.630 8.040 1.874 0.1215 -0.0976 2.8753 22186TIP3 H237458 0.752 7.951 1.870 -0.1916 -0.4785 -0.0541 22187TIP3 OH237459 4.317 12.058 12.758 0.0258 -0.1415 0.2149 22187TIP3 H137460 4.329 12.108 12.677 -1.0918 1.0607 0.7627 22187TIP3 H237461 4.286 11.972 12.729 -1.6631 0.7021 -0.5982 22188TIP3 OH237462 8.560 6.255 12.628 -0.1647 -0.0908 0.4660 22188TIP3 H137463 8.535 6.327 12.686 -0.1172 -1.4313 2.2204 22188TIP3 H237464 8.489 6.249 12.565 -0.3276 1.2566 0.4872 22189TIP3 OH237465 10.737 5.445 12.416 -0.2080 -0.5805 -0.9547 22189TIP3 H137466 10.761 5.509 12.349 0.8121 -0.1469 -0.1836 22189TIP3 H237467 10.798 5.373 12.403 -0.1515 -0.5911 -0.6299 22190TIP3 OH237468 11.221 1.141 11.533 0.0796 0.0118 0.8741 22190TIP3 H137469 11.301 1.091 11.549 -0.9993 -1.6227 1.4483 22190TIP3 H237470 11.200 1.182 11.617 1.1081 1.7499 0.3383 22191TIP3 OH237471 10.977 5.049 10.615 0.1151 -0.4464 0.4983 22191TIP3 H137472 10.949 5.012 10.698 -0.8379 1.5440 1.1389 22191TIP3 H237473 11.039 5.118 10.640 1.7841 -1.4871 -0.6230 22192TIP3 OH237474 3.353 0.033 12.621 -0.5942 0.6893 -0.3933 22192TIP3 H137475 3.392 12.076 12.654 -0.7666 -0.0578 -1.9438 22192TIP3 H237476 3.283 0.053 12.684 -0.1190 0.0183 0.3695 22193TIP3 OH237477 7.733 7.071 12.297 0.1201 0.2485 -0.0936 22193TIP3 H137478 7.820 7.069 12.258 0.9114 -0.2319 1.6292 22193TIP3 H237479 7.689 7.144 12.253 1.2680 0.3111 -1.1949 22194TIP3 OH237480 6.233 11.538 15.361 0.1077 0.0127 0.2614 22194TIP3 H137481 6.158 11.509 15.412 1.4096 -0.9341 1.7432 22194TIP3 H237482 6.271 11.457 15.327 1.4285 0.2987 0.9799 22195TIP3 OH237483 11.943 6.128 0.981 -0.0509 0.3293 0.0591 22195TIP3 H137484 11.963 6.210 0.934 -0.3632 1.0189 1.0933 22195TIP3 H237485 11.955 6.150 1.073 -0.0670 -0.8292 0.3518 22196TIP3 OH237486 7.144 9.155 11.632 0.1255 -0.3993 0.2565 22196TIP3 H137487 7.225 9.190 11.667 -0.6626 0.1258 1.6414 22196TIP3 H237488 7.075 9.192 11.688 -0.9975 -1.5488 -0.2958 22197TIP3 OH237489 1.699 7.055 11.316 -0.2157 0.0607 0.1644 22197TIP3 H137490 1.708 7.031 11.409 -0.2055 1.2276 0.4874 22197TIP3 H237491 1.619 7.107 11.312 -0.8650 -0.9874 -0.7119 22198TIP3 OH237492 7.442 4.701 0.774 -0.7258 0.3003 -0.3921 22198TIP3 H137493 7.381 4.659 0.835 0.7458 1.8315 2.3096 22198TIP3 H237494 7.484 4.628 0.729 -2.1255 -0.8896 0.1313 22199TIP3 OH237495 1.859 2.150 4.183 -0.0904 -0.1024 -0.0874 22199TIP3 H137496 1.852 2.063 4.145 -2.7794 -0.0001 -0.0201 22199TIP3 H237497 1.819 2.208 4.117 -0.7240 0.6960 0.9701 22200TIP3 OH237498 8.678 3.817 1.638 -0.4658 -0.2087 -0.4651 22200TIP3 H137499 8.648 3.727 1.640 -1.9042 0.2599 1.7019 22200TIP3 H237500 8.774 3.810 1.641 -0.5746 -1.6677 1.3212 22201TIP3 OH237501 10.187 1.562 0.756 -0.1735 -0.2424 -0.2477 22201TIP3 H137502 10.200 1.503 0.830 0.3193 0.9992 0.7008 22201TIP3 H237503 10.253 1.630 0.768 -1.1030 0.8199 -0.9520 22202TIP3 OH237504 7.820 12.107 13.246 0.1818 0.5337 0.1037 22202TIP3 H137505 7.884 0.052 13.226 1.3312 -0.8286 -1.1543 22202TIP3 H237506 7.824 12.098 13.341 0.2931 1.9208 0.2496 22203TIP3 OH237507 0.034 9.141 12.821 -0.9287 0.5831 -0.2217 22203TIP3 H137508 0.039 9.113 12.730 0.4085 -1.5538 0.4350 22203TIP3 H237509 12.069 9.116 12.848 -0.3613 -1.6382 -0.1661 22204TIP3 OH237510 10.056 11.154 1.125 -0.2062 0.0425 -0.5880 22204TIP3 H137511 10.068 11.248 1.133 -1.6464 0.1223 1.5611 22204TIP3 H237512 10.139 11.116 1.153 0.6668 0.6330 -2.2551 22205TIP3 OH237513 4.317 6.160 11.866 0.1522 0.3877 -0.2090 22205TIP3 H137514 4.376 6.094 11.831 -1.2841 -0.1176 -1.7862 22205TIP3 H237515 4.230 6.134 11.836 -0.6386 2.2226 0.3225 22206TIP3 OH237516 1.169 4.230 1.493 -0.8371 -0.4192 -0.4558 22206TIP3 H137517 1.126 4.304 1.451 0.4652 1.2011 0.9397 22206TIP3 H237518 1.109 4.204 1.563 -1.6539 -1.2353 -1.4247 22207TIP3 OH237519 0.335 1.776 3.543 0.0249 -0.0962 -0.3152 22207TIP3 H137520 0.356 1.750 3.632 -1.6610 0.3722 0.2657 22207TIP3 H237521 0.365 1.867 3.537 -0.9764 0.2826 0.2106 22208TIP3 OH237522 11.204 11.379 11.502 -0.5126 -0.3225 -0.0830 22208TIP3 H137523 11.112 11.380 11.475 -0.1811 0.3435 -1.2130 22208TIP3 H237524 11.237 11.294 11.474 -0.3042 0.1648 -1.3870 22209TIP3 OH237525 4.463 0.353 15.431 0.2696 0.6515 -0.1621 22209TIP3 H137526 4.458 0.324 15.340 -1.7097 0.6492 -0.1063 22209TIP3 H237527 4.386 0.313 0.012 1.4613 0.1640 1.6712 22210TIP3 OH237528 5.816 2.058 5.636 -0.4447 -0.6066 -0.6171 22210TIP3 H137529 5.746 2.123 5.642 -1.0177 -1.1762 -1.0446 22210TIP3 H237530 5.883 2.100 5.583 0.2814 0.5772 1.1184 22211TIP3 OH237531 9.969 1.216 2.480 -0.3482 -0.1503 0.9613 22211TIP3 H137532 9.926 1.257 2.405 1.3708 -0.6423 -0.3504 22211TIP3 H237533 9.995 1.290 2.536 -1.2467 0.2497 0.8709 22212TIP3 OH237534 3.860 1.400 11.988 0.2998 -0.6330 0.2065 22212TIP3 H137535 3.786 1.340 11.975 0.0538 -0.9332 2.5355 22212TIP3 H237536 3.905 1.366 12.065 1.5660 0.8277 0.1573 22213TIP3 OH237537 11.941 6.138 6.682 0.7756 -0.2576 -0.1020 22213TIP3 H137538 11.976 6.175 6.763 -1.1167 0.8149 0.2790 22213TIP3 H237539 11.872 6.199 6.655 -0.6487 -2.1042 -0.9034 22214TIP3 OH237540 6.971 10.375 0.587 -0.2708 -0.2198 0.0587 22214TIP3 H137541 7.020 10.350 0.666 1.0589 0.8245 -0.3877 22214TIP3 H237542 7.029 10.352 0.515 -0.3800 1.1191 -0.4889 22215TIP3 OH237543 2.802 9.529 5.271 0.4161 -0.3038 -0.5473 22215TIP3 H137544 2.798 9.465 5.200 -0.9797 -1.6693 0.6846 22215TIP3 H237545 2.791 9.477 5.350 0.6651 1.3249 0.5968 22216TIP3 OH237546 4.112 0.418 3.232 0.2858 0.6002 0.2864 22216TIP3 H137547 4.120 0.335 3.279 -0.8418 0.2852 -0.0369 22216TIP3 H237548 4.156 0.482 3.287 0.1232 -0.0056 1.1317 22217TIP3 OH237549 3.968 10.330 14.102 0.2779 -0.1129 -0.1452 22217TIP3 H137550 3.960 10.386 14.179 1.7266 -0.0509 -0.0139 22217TIP3 H237551 3.883 10.337 14.058 -0.6354 -0.2668 1.5090 22218TIP3 OH237552 4.463 0.396 14.914 -0.6973 0.5603 0.5636 22218TIP3 H137553 4.414 0.474 14.889 0.8335 1.1812 -0.7522 22218TIP3 H237554 4.453 0.337 14.839 -1.1337 -0.1699 1.1827 22219TIP3 OH237555 9.606 11.996 10.385 0.4416 0.8119 -0.2489 22219TIP3 H137556 9.544 12.063 10.354 0.4263 1.8950 1.9409 22219TIP3 H237557 9.679 12.046 10.422 1.8008 -0.4449 -1.1578 22220TIP3 OH237558 8.235 4.364 3.351 -0.0216 0.1336 0.2289 22220TIP3 H137559 8.159 4.422 3.357 2.0897 3.0676 1.1227 22220TIP3 H237560 8.268 4.379 3.262 0.0458 -0.3836 0.1678 22221TIP3 OH237561 6.273 5.838 12.614 0.5318 0.0024 0.5114 22221TIP3 H137562 6.292 5.749 12.585 -1.1367 -0.1449 -0.2708 22221TIP3 H237563 6.180 5.850 12.594 0.8988 2.1894 -0.1276 22222TIP3 OH237564 3.061 3.688 10.335 0.0039 0.0924 0.2176 22222TIP3 H137565 3.034 3.775 10.307 0.2003 -0.3887 -1.5510 22222TIP3 H237566 3.009 3.628 10.281 0.6057 -0.8801 0.6963 22223TIP3 OH237567 0.128 3.441 5.277 0.0668 -0.0569 0.0733 22223TIP3 H137568 0.120 3.536 5.278 -0.3841 -0.0095 3.1043 22223TIP3 H237569 0.059 3.410 5.219 -1.0398 1.4202 0.5674 22224TIP3 OH237570 7.850 4.648 11.623 -0.6506 0.0121 -0.1392 22224TIP3 H137571 7.938 4.624 11.651 -0.5187 -0.7060 -1.1316 22224TIP3 H237572 7.861 4.732 11.579 0.0272 -1.2465 -2.5858 22225TIP3 OH237573 10.158 3.461 13.705 -0.0268 0.0828 0.2725 22225TIP3 H137574 10.153 3.401 13.631 -0.7362 -0.6668 0.9114 22225TIP3 H237575 10.134 3.546 13.668 -0.9093 -0.3788 -0.2673 22226TIP3 OH237576 4.318 11.107 4.755 -0.1597 0.3206 -0.3158 22226TIP3 H137577 4.289 11.018 4.775 -0.0164 0.3731 0.1291 22226TIP3 H237578 4.410 11.109 4.782 0.0392 0.3977 -0.9762 22227TIP3 OH237579 8.174 9.160 11.022 -0.3092 -0.0789 0.3830 22227TIP3 H137580 8.200 9.192 11.108 1.9900 -0.7718 0.0201 22227TIP3 H237581 8.245 9.187 10.964 -1.5302 -0.1328 -1.2067 22228TIP3 OH237582 10.602 3.365 14.109 0.1662 -0.0671 0.6524 22228TIP3 H137583 10.656 3.324 14.177 -0.3950 -0.0265 1.1319 22228TIP3 H237584 10.513 3.365 14.146 -0.2190 -0.3991 -0.2421 22229TIP3 OH237585 0.610 6.904 10.769 -0.0110 -0.4038 -0.2673 22229TIP3 H137586 0.673 6.947 10.826 0.7100 -0.2432 -1.1631 22229TIP3 H237587 0.663 6.855 10.706 -0.7279 0.2808 -1.4568 22230TIP3 OH237588 2.215 8.894 13.279 0.0170 0.0639 -0.3728 22230TIP3 H137589 2.148 8.857 13.337 -0.1801 -0.2698 -0.8102 22230TIP3 H237590 2.167 8.949 13.217 0.0953 -0.5035 -0.9471 22231TIP3 OH237591 6.030 6.164 0.041 -0.0859 -0.0597 0.5007 22231TIP3 H137592 6.095 6.129 0.101 -0.5319 -0.0662 0.9918 22231TIP3 H237593 6.063 6.142 15.415 0.3555 -0.4242 0.7534 22232TIP3 OH237594 0.193 10.814 10.503 0.0753 -0.5222 0.4052 22232TIP3 H137595 0.137 10.836 10.577 -0.1446 -2.0797 0.7278 22232TIP3 H237596 0.134 10.776 10.438 0.4081 0.0170 -0.2337 22233TIP3 OH237597 10.352 1.562 15.350 0.4537 -0.6595 0.0662 22233TIP3 H137598 10.338 1.578 15.443 0.1324 -0.7181 0.0302 22233TIP3 H237599 10.418 1.492 15.348 0.2276 -0.8834 0.2581 22234TIP3 OH237600 6.673 7.561 10.420 -0.0709 -0.1399 -0.2361 22234TIP3 H137601 6.667 7.467 10.438 -0.8200 -0.0393 0.0497 22234TIP3 H237602 6.753 7.570 10.369 0.4125 -0.8402 0.3732 22235TIP3 OH237603 10.350 1.498 10.784 0.0542 -0.2758 -0.2352 22235TIP3 H137604 10.317 1.588 10.794 1.0699 0.1152 -0.2439 22235TIP3 H237605 10.304 1.448 10.851 1.0816 0.7191 1.2934 22236TIP3 OH237606 2.478 0.623 5.730 0.0182 -0.0956 0.0375 22236TIP3 H137607 2.474 0.535 5.766 0.2967 -0.6307 -1.1961 22236TIP3 H237608 2.568 0.651 5.744 -0.0225 -0.0756 0.2641 22237TIP3 OH237609 4.615 1.245 2.081 0.0958 -0.4258 -0.3291 22237TIP3 H137610 4.534 1.226 2.129 0.1037 -2.7934 -1.1195 22237TIP3 H237611 4.642 1.331 2.113 -2.6226 0.3604 0.0865 22238TIP3 OH237612 3.074 0.040 15.213 -0.8537 -1.1083 -0.7070 22238TIP3 H137613 3.017 0.023 15.288 -1.0980 2.1706 0.0175 22238TIP3 H237614 3.162 0.023 15.245 -0.5630 3.3043 1.7056 22239TIP3 OH237615 0.473 11.881 0.885 0.6667 0.1633 -0.4250 22239TIP3 H137616 0.489 11.861 0.792 0.3078 -0.7090 -0.3043 22239TIP3 H237617 0.476 11.796 0.929 1.3965 0.6252 0.4656 22240TIP3 OH237618 1.158 4.017 11.662 0.0836 -0.6980 -0.0361 22240TIP3 H137619 1.231 4.002 11.722 0.4439 -1.3304 -0.6261 22240TIP3 H237620 1.081 4.023 11.720 0.2788 -2.3422 0.4274 22241TIP3 OH237621 2.362 11.947 5.038 -0.0590 0.5873 0.4181 22241TIP3 H137622 2.386 11.961 5.129 0.9072 -0.2582 0.3063 22241TIP3 H237623 2.306 11.869 5.039 -0.1371 0.6395 0.2942 22242TIP3 OH237624 11.143 10.250 11.246 0.4749 -0.5167 0.2096 22242TIP3 H137625 11.219 10.198 11.275 1.6808 0.9853 -0.1207 22242TIP3 H237626 11.109 10.289 11.326 0.9832 -0.0080 0.1829 22243TIP3 OH237627 1.537 7.774 4.840 0.1454 0.2260 0.2014 22243TIP3 H137628 1.570 7.833 4.909 1.3654 -0.4524 0.2276 22243TIP3 H237629 1.550 7.824 4.759 0.8139 0.1579 0.2598 22244TIP3 OH237630 2.333 7.486 2.291 -0.2100 0.6140 0.9875 22244TIP3 H137631 2.292 7.562 2.332 0.1706 -0.1637 2.9173 22244TIP3 H237632 2.270 7.415 2.304 0.1295 0.2391 0.6313 22245TIP3 OH237633 1.992 11.205 4.209 0.1222 -0.2124 0.2376 22245TIP3 H137634 2.084 11.176 4.210 0.1368 -0.4939 -2.5835 22245TIP3 H237635 1.958 11.177 4.294 2.1000 -1.9720 0.5500 22246TIP3 OH237636 10.383 3.540 15.167 0.2826 -0.2225 -0.2054 22246TIP3 H137637 10.345 3.606 15.108 1.2582 -0.2778 -0.9155 22246TIP3 H237638 10.308 3.490 15.197 -0.4899 1.1936 0.3444 22247TIP3 OH237639 10.349 5.219 11.867 -1.2128 -0.1738 -0.4718 22247TIP3 H137640 10.281 5.185 11.809 -1.9953 1.3302 -0.4921 22247TIP3 H237641 10.326 5.186 11.954 -1.3901 -0.5011 -0.6416 22248TIP3 OH237642 9.430 11.159 10.094 0.4113 0.6297 -0.5767 22248TIP3 H137643 9.457 11.200 10.176 1.2859 0.1068 -0.5840 22248TIP3 H237644 9.509 11.114 10.063 -0.7484 -1.9700 -0.0203 22249TIP3 OH237645 8.985 5.121 11.455 -0.2448 -0.2495 0.5429 22249TIP3 H137646 8.969 5.048 11.516 2.0758 -0.1919 1.3405 22249TIP3 H237647 8.921 5.187 11.479 0.3951 -0.3600 2.7634 22250TIP3 OH237648 0.955 3.443 14.679 -0.9315 0.1541 0.1904 22250TIP3 H137649 1.019 3.512 14.694 1.8508 -2.0094 -0.8010 22250TIP3 H237650 0.973 3.378 14.747 -3.6720 0.3874 1.2873 22251TIP3 OH237651 0.440 10.421 4.879 0.0757 0.0332 0.0076 22251TIP3 H137652 0.520 10.471 4.896 -1.0339 1.0070 2.8608 22251TIP3 H237653 0.448 10.344 4.935 -1.4413 0.7415 1.2866 22252TIP3 OH237654 4.726 9.278 15.011 0.5830 0.1764 0.1255 22252TIP3 H137655 4.757 9.322 15.090 0.7797 0.7467 -0.2548 22252TIP3 H237656 4.775 9.196 15.008 1.4871 0.7014 -0.0421 22253TIP3 OH237657 7.472 1.566 14.154 -0.3018 -0.0710 -0.2746 22253TIP3 H137658 7.562 1.537 14.168 -0.1903 0.2111 -0.3916 22253TIP3 H237659 7.480 1.659 14.131 -0.6004 -0.1186 -0.5825 22254TIP3 OH237660 4.998 11.761 8.938 0.2587 0.1738 0.2269 22254TIP3 H137661 5.038 11.847 8.950 -0.9507 0.5903 1.4404 22254TIP3 H237662 5.032 11.707 9.009 -0.2906 0.1354 0.4627 22255TIP3 OH237663 9.984 7.956 13.849 -0.7556 0.3170 -0.4930 22255TIP3 H137664 10.004 8.043 13.813 -0.8179 0.3284 -0.4994 22255TIP3 H237665 10.021 7.895 13.786 1.9873 0.3240 0.9651 22256TIP3 OH237666 9.630 8.625 15.070 0.1374 0.1749 0.7372 22256TIP3 H137667 9.637 8.604 15.163 -1.7235 -3.5770 0.2454 22256TIP3 H237668 9.538 8.645 15.057 0.1227 -0.5593 -0.4412 22257TIP3 OH237669 1.258 10.939 4.310 0.5171 -0.0846 0.6570 22257TIP3 H137670 1.220 11.021 4.277 1.2497 0.4826 1.2051 22257TIP3 H237671 1.328 10.967 4.368 -0.1136 -1.0849 1.9320 22258TIP3 OH237672 11.200 9.313 10.066 0.3523 0.3650 -0.2666 22258TIP3 H137673 11.108 9.336 10.054 -0.0817 -1.7697 -1.4948 22258TIP3 H237674 11.201 9.256 10.143 0.1175 -2.0123 -1.9195 22259TIP3 OH237675 11.446 11.653 9.764 -0.1869 0.0522 -0.0759 22259TIP3 H137676 11.532 11.621 9.735 -0.5025 -2.1663 1.2456 22259TIP3 H237677 11.383 11.609 9.708 -0.5982 -1.2224 1.3296 22260TIP3 OH237678 5.435 3.294 1.298 -0.5111 -0.9930 -0.2130 22260TIP3 H137679 5.501 3.351 1.257 1.5074 -3.1325 -0.1422 22260TIP3 H237680 5.363 3.292 1.235 0.0649 0.3208 -0.9569 22261TIP3 OH237681 4.300 8.295 13.144 -0.4109 -0.0116 -0.4139 22261TIP3 H137682 4.246 8.225 13.179 0.6428 -0.5621 0.1675 22261TIP3 H237683 4.315 8.354 13.218 0.6564 -0.4313 -0.2811 22262TIP3 OH237684 9.900 8.764 0.204 -0.6456 -0.1037 0.1216 22262TIP3 H137685 9.873 8.672 0.202 -2.9141 0.5175 -0.8825 22262TIP3 H237686 9.831 8.808 0.253 1.2990 0.8806 2.1581 22263TIP3 OH237687 7.062 4.370 11.535 0.3503 0.1517 -0.3415 22263TIP3 H137688 7.105 4.302 11.587 0.0570 1.2140 1.3466 22263TIP3 H237689 7.119 4.382 11.460 1.1754 -0.9147 0.0913 22264TIP3 OH237690 11.636 9.433 9.979 -0.1602 0.1553 -0.1275 22264TIP3 H137691 11.597 9.356 9.938 0.4023 -0.4182 0.4087 22264TIP3 H237692 11.571 9.502 9.965 -0.5624 -0.3490 -0.8218 22265TIP3 OH237693 2.609 6.029 0.816 -0.2784 -0.0089 0.0594 22265TIP3 H137694 2.631 5.949 0.768 0.3778 0.8608 -1.1290 22265TIP3 H237695 2.693 6.073 0.829 -0.6571 0.5856 0.5382 22266TIP3 OH237696 8.669 11.194 11.219 0.7864 -0.8175 0.8815 22266TIP3 H137697 8.738 11.212 11.283 1.7541 -0.2645 -0.2879 22266TIP3 H237698 8.621 11.276 11.212 2.0292 -0.1796 -0.6682 22267TIP3 OH237699 5.339 8.311 11.251 0.0475 0.4010 0.1495 22267TIP3 H137700 5.316 8.223 11.221 0.6482 0.5706 -0.8600 22267TIP3 H237701 5.433 8.308 11.267 0.2123 1.0434 -0.6154 22268TIP3 OH237702 6.557 3.611 9.798 0.2781 0.9484 -0.0529 22268TIP3 H137703 6.483 3.628 9.857 1.2916 1.2781 1.1765 22268TIP3 H237704 6.529 3.536 9.746 0.3660 -1.2409 2.7821 22269TIP3 OH237705 7.136 8.610 10.161 -0.7323 0.0493 -0.5191 22269TIP3 H137706 7.226 8.592 10.187 -0.3955 -1.3009 -2.4405 22269TIP3 H237707 7.083 8.548 10.212 -0.2790 -1.0822 -1.3685 22270TIP3 OH237708 4.151 8.978 10.744 -0.0111 0.1467 -0.4916 22270TIP3 H137709 4.132 9.052 10.801 0.7561 0.4863 -0.6763 22270TIP3 H237710 4.065 8.948 10.715 -0.6198 -1.2301 2.3017 22271TIP3 OH237711 9.030 0.132 13.466 -0.2315 -0.0235 0.2338 22271TIP3 H137712 9.028 0.151 13.560 0.3394 -2.3572 0.7734 22271TIP3 H237713 9.123 0.129 13.444 -0.3620 1.0025 -0.5716 22272TIP3 OH237714 12.101 0.342 4.887 -0.5030 0.4334 -0.8530 22272TIP3 H137715 12.054 0.261 4.902 0.2699 0.2547 0.9001 22272TIP3 H237716 12.045 0.410 4.925 -0.3141 0.4932 -0.6817 22273TIP3 OH237717 5.747 6.452 9.923 -0.0095 -0.0531 0.1551 22273TIP3 H137718 5.817 6.393 9.949 0.9578 0.7738 -0.5134 22273TIP3 H237719 5.771 6.481 9.835 -1.7001 -0.5035 -0.4943 22274TIP3 OH237720 4.237 3.405 1.634 0.0652 0.2392 -0.3205 22274TIP3 H137721 4.330 3.389 1.614 -0.4077 -2.2277 -0.9264 22274TIP3 H237722 4.238 3.468 1.706 2.4909 -3.3544 3.2497 22275TIP3 OH237723 3.428 2.816 4.522 -0.6161 0.3313 0.2744 22275TIP3 H137724 3.339 2.831 4.489 -1.4993 -0.8559 1.9973 22275TIP3 H237725 3.419 2.747 4.588 1.8085 -0.8742 -0.5077 22276TIP3 OH237726 10.604 10.066 12.252 0.1604 0.2987 0.2252 22276TIP3 H137727 10.549 10.003 12.298 0.7595 -0.1767 0.2894 22276TIP3 H237728 10.672 10.014 12.209 2.2534 1.0559 2.4191 22277TIP3 OH237729 2.474 7.242 11.237 0.4396 -0.0823 -0.2808 22277TIP3 H137730 2.464 7.324 11.189 -0.6148 0.8416 1.4221 22277TIP3 H237731 2.460 7.266 11.329 -0.2228 -2.2288 0.2311 22278TIP3 OH237732 4.272 4.535 10.688 -0.1186 -0.3603 -0.3027 22278TIP3 H137733 4.295 4.573 10.604 -1.4871 -3.7131 -2.4112 22278TIP3 H237734 4.356 4.526 10.734 0.8007 0.6196 -1.7149 22279TIP3 OH237735 1.723 3.235 12.026 0.4933 -0.7452 0.0034 22279TIP3 H137736 1.784 3.296 11.984 -0.3819 0.0885 -0.1106 22279TIP3 H237737 1.650 3.290 12.054 -0.2438 -1.7262 0.0684 22280TIP3 OH237738 9.553 11.378 15.198 -0.1843 -0.2140 -0.5382 22280TIP3 H137739 9.485 11.310 15.202 0.8472 -1.2084 1.4823 22280TIP3 H237740 9.613 11.348 15.130 -0.9616 -0.0691 -1.3144 22281TIP3 OH237741 2.424 1.044 14.294 0.5033 -0.4559 -0.0584 22281TIP3 H137742 2.442 1.053 14.387 0.5612 0.1314 -0.1236 22281TIP3 H237743 2.337 1.083 14.282 1.2432 1.1714 -0.5375 22282TIP3 OH237744 1.551 4.726 12.230 0.2987 0.2829 -0.0528 22282TIP3 H137745 1.477 4.665 12.231 -0.1954 0.6994 -2.7958 22282TIP3 H237746 1.602 4.700 12.153 2.2831 0.8601 1.0207 22283TIP3 OH237747 2.296 2.499 9.231 0.0487 0.0382 -0.0096 22283TIP3 H137748 2.205 2.509 9.257 -0.3105 -0.2579 -1.0905 22283TIP3 H237749 2.341 2.467 9.309 -0.7577 0.2395 0.5431 22284TIP3 OH237750 8.893 5.892 10.309 0.6110 -0.2043 0.4183 22284TIP3 H137751 8.953 5.877 10.381 -0.4450 1.6945 1.7941 22284TIP3 H237752 8.806 5.892 10.350 -0.0316 0.7615 -0.8707 22285TIP3 OH237753 3.490 3.862 12.886 -0.0839 -0.0692 -0.3908 22285TIP3 H137754 3.560 3.804 12.915 -0.4550 -0.0073 0.6658 22285TIP3 H237755 3.536 3.940 12.853 0.3648 -0.4209 -0.6124 22286TIP3 OH237756 6.726 2.771 4.487 0.1061 -0.4099 -0.1925 22286TIP3 H137757 6.703 2.741 4.574 0.5341 -1.6660 -0.4865 22286TIP3 H237758 6.760 2.860 4.500 2.4782 -1.4400 1.2665 22287TIP3 OH237759 0.398 8.599 0.739 0.1658 0.2891 -0.4057 22287TIP3 H137760 0.335 8.531 0.764 0.9195 -0.1121 0.4465 22287TIP3 H237761 0.438 8.566 0.658 -0.7879 0.6114 -1.0362 22288TIP3 OH237762 8.440 11.239 12.658 0.3435 0.5001 -0.2900 22288TIP3 H137763 8.531 11.214 12.640 0.3172 -0.7663 1.1282 22288TIP3 H237764 8.408 11.274 12.575 2.0718 0.8333 -0.8703 22289TIP3 OH237765 10.931 11.609 14.419 0.0960 0.4137 0.0384 22289TIP3 H137766 10.921 11.514 14.415 -0.9766 0.5514 -1.7861 22289TIP3 H237767 10.928 11.637 14.327 0.5126 2.2007 0.5367 22290TIP3 OH237768 4.102 2.892 13.490 0.1087 0.5824 -0.3129 22290TIP3 H137769 4.023 2.938 13.462 -1.9470 -2.0508 0.6696 22290TIP3 H237770 4.113 2.917 13.582 -0.7197 -0.4059 0.0785 22291TIP3 OH237771 1.765 10.084 1.307 -0.3734 -0.2258 0.1395 22291TIP3 H137772 1.828 10.122 1.246 -1.2838 0.0933 -0.6327 22291TIP3 H237773 1.793 9.993 1.317 -0.0042 -0.1909 -0.4904 22292TIP3 OH237774 9.378 10.929 4.858 -0.0094 0.1132 0.3593 22292TIP3 H137775 9.455 10.985 4.870 0.3346 0.0537 -1.2716 22292TIP3 H237776 9.394 10.853 4.914 2.2070 -0.9464 -1.5327 22293TIP3 OH237777 5.803 4.034 0.604 -0.0735 0.3607 0.5594 22293TIP3 H137778 5.885 4.048 0.557 -0.2125 0.4441 0.3389 22293TIP3 H237779 5.774 4.122 0.628 -0.8926 0.4693 -0.7324 22294TIP3 OH237780 6.576 2.812 5.076 0.0784 0.1862 0.4570 22294TIP3 H137781 6.636 2.875 5.036 -0.3383 -0.4664 -1.2920 22294TIP3 H237782 6.532 2.862 5.145 -0.6597 2.0125 -1.2280 22295TIP3 OH237783 6.832 1.540 4.268 -0.1439 0.4581 -0.4035 22295TIP3 H137784 6.741 1.569 4.264 -0.5128 -0.2060 1.9225 22295TIP3 H237785 6.827 1.447 4.289 1.0906 -0.1907 -2.6722 22296TIP3 OH237786 5.785 2.938 11.908 -0.7573 -1.1443 -0.0017 22296TIP3 H137787 5.702 2.892 11.899 -0.9195 -0.5715 -1.6865 22296TIP3 H237788 5.761 3.030 11.915 -0.2618 -0.8827 -1.4126 22297TIP3 OH237789 11.516 10.874 10.106 0.0486 -0.1941 0.1324 22297TIP3 H137790 11.472 10.801 10.149 -0.8007 0.0376 -0.3303 22297TIP3 H237791 11.510 10.946 10.169 1.5406 -0.7048 0.9031 22298TIP3 OH237792 10.445 1.440 14.590 -0.0751 -0.2464 -0.2509 22298TIP3 H137793 10.538 1.456 14.604 -0.4303 1.3024 0.6252 22298TIP3 H237794 10.433 1.450 14.495 0.1094 3.1838 -0.0425 22299TIP3 OH237795 4.833 9.000 3.867 -0.6803 -0.3461 0.0659 22299TIP3 H137796 4.751 8.951 3.870 -1.1919 0.0839 -3.0202 22299TIP3 H237797 4.809 9.089 3.893 -0.9886 -0.4462 0.1284 22300TIP3 OH237798 6.844 6.471 5.363 0.4709 -0.4792 0.0283 22300TIP3 H137799 6.926 6.520 5.363 -0.5159 1.2655 1.1759 22300TIP3 H237800 6.810 6.481 5.452 -1.7130 0.1612 -0.8150 22301TIP3 OH237801 6.314 3.106 9.701 -0.0202 -0.2243 1.1022 22301TIP3 H137802 6.302 3.011 9.693 -1.4251 0.0642 -0.7757 22301TIP3 H237803 6.363 3.130 9.623 0.3925 0.5967 1.6091 22302TIP3 OH237804 8.435 4.504 14.479 -0.2150 -0.4978 -0.0358 22302TIP3 H137805 8.487 4.572 14.522 1.1576 -1.6571 0.1952 22302TIP3 H237806 8.404 4.545 14.398 -0.7590 0.9014 0.8443 22303TIP3 OH237807 4.566 7.468 11.293 0.1182 -0.0740 0.4586 22303TIP3 H137808 4.591 7.489 11.203 -0.0042 -0.0306 0.4347 22303TIP3 H237809 4.591 7.546 11.343 1.8172 -0.7629 0.7711 22304TIP3 OH237810 2.976 2.571 11.695 0.1937 -0.5890 0.0056 22304TIP3 H137811 2.979 2.554 11.601 -3.3511 -1.6023 -0.0431 22304TIP3 H237812 2.988 2.666 11.702 2.4894 -0.7062 -1.2051 22305TIP3 OH237813 5.267 5.872 1.653 -0.4881 -0.4775 0.7265 22305TIP3 H137814 5.270 5.799 1.591 -0.9480 -0.6759 0.9270 22305TIP3 H237815 5.344 5.860 1.708 -1.2472 -1.5968 1.6121 22306TIP3 OH237816 5.000 0.875 9.241 -0.1033 -0.3959 -0.2179 22306TIP3 H137817 4.924 0.829 9.278 -1.4219 2.2177 0.5883 22306TIP3 H237818 4.966 0.915 9.161 0.6166 0.2049 -0.2355 22307TIP3 OH237819 0.755 2.481 5.439 -0.0753 -0.0456 0.0991 22307TIP3 H137820 0.668 2.475 5.480 0.5415 1.1448 1.6888 22307TIP3 H237821 0.746 2.551 5.374 -0.2652 0.1703 0.3580 22308TIP3 OH237822 9.158 10.399 4.407 -0.0284 -0.0721 -0.3366 22308TIP3 H137823 9.159 10.306 4.429 1.8403 -0.0462 -0.1303 22308TIP3 H237824 9.168 10.402 4.312 -0.8542 -0.0845 -0.4273 22309TIP3 OH237825 2.205 11.663 5.292 1.2133 -0.1133 0.4137 22309TIP3 H137826 2.140 11.696 5.230 1.1679 3.0879 1.9265 22309TIP3 H237827 2.180 11.572 5.308 -1.8451 0.4663 -0.3796 22310TIP3 OH237828 9.384 2.605 13.142 0.0017 -0.6057 0.0385 22310TIP3 H137829 9.433 2.580 13.220 -0.7836 0.7420 1.0220 22310TIP3 H237830 9.427 2.684 13.110 -0.9226 0.0328 0.3412 22311TIP3 OH237831 11.716 4.804 11.771 -0.1652 0.3699 -0.1283 22311TIP3 H137832 11.763 4.822 11.852 -1.1496 2.9057 -0.0364 22311TIP3 H237833 11.749 4.869 11.709 0.0450 -1.0488 -1.5911 22312TIP3 OH237834 6.197 0.692 0.216 -0.0340 -0.1933 -0.5830 22312TIP3 H137835 6.122 0.661 0.267 -0.4191 -1.2984 -1.7819 22312TIP3 H237836 6.247 0.613 0.195 -0.0774 0.1867 -2.2183 22313TIP3 OH237837 0.481 5.815 0.117 0.6989 0.1621 -0.1862 22313TIP3 H137838 0.544 5.787 0.184 -0.5159 -2.8475 -0.1284 22313TIP3 H237839 0.529 5.807 0.035 1.2122 0.6902 0.0478 22314TIP3 OH237840 1.875 8.541 3.754 -0.2212 -0.2213 -0.2269 22314TIP3 H137841 1.920 8.457 3.765 0.2226 0.2514 1.9399 22314TIP3 H237842 1.940 8.597 3.712 -0.0532 -0.5710 -0.4389 22315TIP3 OH237843 4.631 2.813 0.463 -0.4241 -0.0573 0.3141 22315TIP3 H137844 4.681 2.846 0.389 0.2470 -1.1274 0.2664 22315TIP3 H237845 4.698 2.785 0.526 -0.9566 2.0660 1.9228 22316TIP3 OH237846 7.190 7.577 12.378 0.3385 0.2365 -0.5208 22316TIP3 H137847 7.210 7.508 12.442 -0.1625 0.3199 -0.2696 22316TIP3 H237848 7.142 7.643 12.428 3.1297 2.0933 -0.0901 22317TIP3 OH237849 6.017 4.999 13.407 0.2597 -0.3145 0.2965 22317TIP3 H137850 6.028 4.929 13.343 0.7504 0.7967 -0.8954 22317TIP3 H237851 5.977 4.957 13.482 -1.9727 -1.3797 -1.3662 22318TIP3 OH237852 1.720 1.586 13.319 -0.2664 0.6795 0.0341 22318TIP3 H137853 1.765 1.510 13.354 0.0556 -0.1262 -2.0011 22318TIP3 H237854 1.628 1.573 13.343 -0.2823 -0.5956 -0.6270 22319TIP3 OH237855 6.962 7.120 11.952 0.2374 -0.5181 0.0062 22319TIP3 H137856 6.954 7.153 12.042 0.3953 -1.1495 0.2596 22319TIP3 H237857 6.947 7.026 11.960 0.1131 -0.5590 -0.6551 22320TIP3 OH237858 9.909 8.295 1.750 -0.0920 0.1368 0.1150 22320TIP3 H137859 9.818 8.306 1.777 -0.7687 -1.2538 -1.4825 22320TIP3 H237860 9.940 8.220 1.800 0.0500 0.3244 0.3141 22321TIP3 OH237861 1.541 2.653 13.673 -0.1757 -0.2155 -0.0163 22321TIP3 H137862 1.576 2.624 13.589 -1.0296 0.9140 -0.7836 22321TIP3 H237863 1.574 2.588 13.736 0.9939 -0.7226 -1.1102 22322TIP3 OH237864 11.447 6.879 11.682 -0.5511 0.0512 -0.6175 22322TIP3 H137865 11.439 6.963 11.637 0.3951 0.2432 -0.4430 22322TIP3 H237866 11.433 6.899 11.774 -2.4215 -0.3336 -0.7677 22323TIP3 OH237867 10.717 1.069 11.133 -0.5490 0.2635 -0.0128 22323TIP3 H137868 10.742 0.977 11.134 -0.2034 0.3491 -0.4838 22323TIP3 H237869 10.739 1.101 11.220 -0.9662 -0.1757 0.2558 22324TIP3 OH237870 0.191 6.038 4.137 -0.0268 -0.3176 -0.2260 22324TIP3 H137871 0.161 6.104 4.074 -2.2831 -1.2794 -0.2502 22324TIP3 H237872 0.139 6.054 4.215 -0.9637 -2.3043 -0.3781 22325TIP3 OH237873 5.529 8.101 14.167 -0.2457 -0.1144 0.4667 22325TIP3 H137874 5.593 8.033 14.145 -1.0906 -0.8273 0.1909 22325TIP3 H237875 5.464 8.057 14.222 -1.1077 0.3235 -0.1800 22326TIP3 OH237876 10.130 9.008 12.107 -0.3144 -0.5751 0.2226 22326TIP3 H137877 10.209 8.954 12.113 -0.5099 -0.8832 0.0455 22326TIP3 H237878 10.059 8.945 12.093 -0.3365 -0.1848 -1.7370 22327TIP3 OH237879 7.613 4.497 1.083 0.5632 -0.5221 0.3490 22327TIP3 H137880 7.524 4.467 1.061 -0.2459 1.7999 0.1794 22327TIP3 H237881 7.661 4.416 1.101 -1.5837 -1.8619 0.5113 22328TIP3 OH237882 5.382 11.920 10.603 0.6092 -0.2505 0.2637 22328TIP3 H137883 5.431 11.927 10.521 0.9885 2.1381 0.6288 22328TIP3 H237884 5.305 11.976 10.590 0.0986 -0.7266 1.1506 22329TIP3 OH237885 0.855 9.663 1.555 -0.1346 0.3229 0.0729 22329TIP3 H137886 0.933 9.654 1.501 -0.4773 1.7107 -0.7169 22329TIP3 H237887 0.883 9.635 1.642 0.4827 -1.7346 -0.7335 22330TIP3 OH237888 1.275 8.307 11.887 -0.1830 0.5153 0.4862 22330TIP3 H137889 1.185 8.338 11.895 0.1085 1.5379 -0.0058 22330TIP3 H237890 1.269 8.212 11.899 -1.1486 0.7075 1.7251 22331TIP3 OH237891 9.843 7.469 15.460 -0.2172 -0.0787 -0.0035 22331TIP3 H137892 9.923 7.520 15.450 -0.0085 -0.0628 1.4948 22331TIP3 H237893 9.773 7.529 15.438 0.1271 0.2569 -0.1952 22332TIP3 OH237894 0.994 8.962 10.559 0.1638 0.0330 0.4289 22332TIP3 H137895 0.989 8.867 10.547 -0.1862 0.0514 0.4207 22332TIP3 H237896 1.055 8.975 10.631 -1.3352 -0.2920 1.8084 22333TIP3 OH237897 8.979 10.681 0.326 0.0707 -0.2027 0.0304 22333TIP3 H137898 9.012 10.771 0.321 -2.3533 0.7761 0.0957 22333TIP3 H237899 8.906 10.679 0.265 -0.8102 -1.7201 1.0654 22334TIP3 OH237900 11.017 5.044 1.736 -0.4076 0.6027 -0.2414 22334TIP3 H137901 11.068 4.980 1.686 -0.6307 -0.4501 0.8326 22334TIP3 H237902 11.011 5.007 1.824 -2.8249 0.7955 -0.2627 22335TIP3 OH237903 1.992 9.370 10.441 -0.1523 0.7510 0.0397 22335TIP3 H137904 2.008 9.276 10.440 1.0009 0.8935 -1.9981 22335TIP3 H237905 1.913 9.381 10.493 0.3806 -1.2025 1.3735 22336TIP3 OH237906 9.806 4.832 14.749 -0.1385 -0.2502 -0.1582 22336TIP3 H137907 9.729 4.814 14.803 0.9349 -0.1649 1.4921 22336TIP3 H237908 9.880 4.803 14.803 0.9940 -0.2559 -1.6576 22337TIP3 OH237909 4.801 2.895 5.615 0.7332 0.1476 -0.0206 22337TIP3 H137910 4.739 2.965 5.593 -0.5029 -1.4309 -1.9536 22337TIP3 H237911 4.749 2.815 5.610 3.1019 -1.3948 -2.9491 22338TIP3 OH237912 8.286 0.239 1.043 0.0496 0.1099 0.6449 22338TIP3 H137913 8.334 0.199 0.971 -0.1654 3.1506 -1.3715 22338TIP3 H237914 8.210 0.182 1.055 1.1494 -1.5888 -0.0634 22339TIP3 OH237915 11.485 4.685 10.233 -0.3577 -0.0941 0.3272 22339TIP3 H137916 11.409 4.688 10.175 -0.4814 -1.6206 0.3773 22339TIP3 H237917 11.509 4.593 10.236 1.3584 0.3293 0.5138 22340TIP3 OH237918 9.852 6.460 14.957 -0.3171 -0.5460 0.5607 22340TIP3 H137919 9.940 6.427 14.939 0.5551 1.3923 1.0234 22340TIP3 H237920 9.856 6.553 14.935 -1.4238 0.2254 3.2217 22341TIP3 OH237921 8.803 11.657 13.661 0.7774 -0.0559 -0.1548 22341TIP3 H137922 8.824 11.749 13.674 0.1401 0.0855 -0.0912 22341TIP3 H237923 8.752 11.655 13.580 -1.1454 -0.0401 0.9797 22342TIP3 OH237924 6.374 11.541 10.822 -0.0994 -0.0980 0.7952 22342TIP3 H137925 6.382 11.492 10.904 -0.6620 -2.3263 -0.4054 22342TIP3 H237926 6.282 11.529 10.796 0.0249 0.7285 -0.0882 22343TIP3 OH237927 8.917 3.872 3.021 -0.3853 0.0167 0.2271 22343TIP3 H137928 8.907 3.870 3.116 -0.9671 -2.4124 0.1795 22343TIP3 H237929 8.828 3.870 2.987 -0.1731 -1.9076 -0.3190 22344TIP3 OH237930 8.328 5.486 1.901 0.4143 0.4132 0.0126 22344TIP3 H137931 8.233 5.491 1.892 0.5405 1.0043 -1.1304 22344TIP3 H237932 8.358 5.574 1.879 1.5575 -0.8464 -4.4397 22345TIP3 OH237933 8.651 4.979 14.002 -0.3540 0.4743 -0.1933 22345TIP3 H137934 8.619 4.909 13.946 1.0893 -0.2202 -0.2207 22345TIP3 H237935 8.616 5.059 13.964 0.0379 -0.0363 -1.6995 22346TIP3 OH237936 0.077 6.285 2.426 -0.1947 -0.1142 0.1597 22346TIP3 H137937 0.058 6.338 2.348 0.9665 0.2661 0.1132 22346TIP3 H237938 0.168 6.256 2.413 -0.1517 -0.4416 1.1498 22347TIP3 OH237939 10.193 11.801 14.901 0.2299 0.4457 0.0174 22347TIP3 H137940 10.149 11.771 14.981 0.6167 0.0022 0.0709 22347TIP3 H237941 10.122 11.818 14.839 -0.1169 1.5109 0.6845 22348TIP3 OH237942 4.683 6.831 13.327 -0.3327 -0.0533 -0.4982 22348TIP3 H137943 4.654 6.910 13.371 -2.8600 -0.2215 -1.6695 22348TIP3 H237944 4.678 6.762 13.393 0.8482 0.5541 0.2415 22349TIP3 OH237945 10.441 11.691 12.316 -0.5110 0.1457 0.3907 22349TIP3 H137946 10.396 11.607 12.308 -0.6559 0.3203 -0.7991 22349TIP3 H237947 10.534 11.668 12.326 -0.7474 -0.1944 2.2936 22350TIP3 OH237948 9.814 5.379 13.285 0.5956 0.4305 0.4322 22350TIP3 H137949 9.902 5.390 13.321 -0.1685 -2.1096 3.5070 22350TIP3 H237950 9.756 5.380 13.361 -1.7533 -0.5032 -1.2031 22351TIP3 OH237951 1.588 10.747 5.918 -1.1538 0.4821 0.1823 22351TIP3 H137952 1.620 10.727 6.006 -1.6035 -1.1045 0.0106 22351TIP3 H237953 1.541 10.830 5.928 0.3642 1.2681 1.0464 22352TIP3 OH237954 4.299 5.064 11.979 0.2304 -0.0424 -0.0682 22352TIP3 H137955 4.269 5.138 11.926 -0.0306 -0.2959 -0.2784 22352TIP3 H237956 4.382 5.094 12.018 0.1566 0.3344 -0.2015 22353TIP3 OH237957 4.761 6.333 0.915 0.2182 -0.3053 0.5703 22353TIP3 H137958 4.761 6.338 0.820 2.2125 1.6051 0.5881 22353TIP3 H237959 4.843 6.288 0.936 1.0013 1.4467 1.4000 22354TIP3 OH237960 3.563 10.266 2.636 0.0847 -0.7539 0.3302 22354TIP3 H137961 3.479 10.249 2.594 -0.5446 -0.5582 1.4537 22354TIP3 H237962 3.577 10.191 2.693 -0.5537 0.3247 1.9881 22355TIP3 OH237963 11.001 0.240 1.827 0.1759 -0.4380 0.0951 22355TIP3 H137964 11.000 0.232 1.922 2.4186 -1.1896 0.1124 22355TIP3 H237965 11.023 0.332 1.810 0.4939 -0.4754 0.3111 22356TIP3 OH237966 10.978 1.678 10.961 0.1765 -0.0679 -0.4097 22356TIP3 H137967 10.957 1.620 10.887 2.5860 0.1872 -1.3754 22356TIP3 H237968 11.045 1.630 11.010 -0.7777 0.1462 1.1822 22357TIP3 OH237969 6.155 4.907 1.608 0.1720 0.0351 -0.1229 22357TIP3 H137970 6.082 4.940 1.660 -0.6650 0.3781 -1.4424 22357TIP3 H237971 6.114 4.849 1.544 0.8349 1.2856 -1.7639 22358TIP3 OH237972 1.588 8.789 4.650 0.0213 -0.3930 0.1508 22358TIP3 H137973 1.594 8.796 4.555 -0.2629 0.8520 0.2072 22358TIP3 H237974 1.676 8.766 4.678 0.5264 0.9083 -0.2940 22359TIP3 OH237975 11.582 7.406 6.233 -0.0426 0.1423 0.1506 22359TIP3 H137976 11.552 7.315 6.227 -1.2259 0.4746 0.6952 22359TIP3 H237977 11.544 7.448 6.156 -1.7208 0.7463 1.2487 22360TIP3 OH237978 4.305 6.725 5.709 -0.1000 -0.0113 -0.6879 22360TIP3 H137979 4.308 6.758 5.619 -1.4757 1.4527 -0.2246 22360TIP3 H237980 4.362 6.784 5.758 1.6429 -1.5350 -0.7582 22361TIP3 OH237981 2.052 10.686 2.652 0.3460 -0.4340 0.3332 22361TIP3 H137982 2.054 10.679 2.557 0.7040 1.3867 0.1873 22361TIP3 H237983 1.999 10.611 2.680 -0.9732 -0.2012 -1.3931 22362TIP3 OH237984 1.122 0.529 3.700 -0.1451 -0.3621 0.3878 22362TIP3 H137985 1.033 0.548 3.730 -0.9277 -1.6160 -0.9959 22362TIP3 H237986 1.125 0.562 3.611 0.3556 -1.4194 -0.0038 22363TIP3 OH237987 12.123 2.546 5.573 -0.4262 -0.2145 -0.2907 22363TIP3 H137988 12.027 2.541 5.574 -0.4288 -0.4520 1.2479 22363TIP3 H237989 0.021 2.589 5.656 0.7716 0.7300 -1.0672 22364TIP3 OH237990 4.722 3.298 1.379 0.0449 0.0221 -0.4035 22364TIP3 H137991 4.784 3.344 1.436 -0.4256 1.1595 -0.7961 22364TIP3 H237992 4.668 3.367 1.341 -0.3496 -0.8134 -1.3989 22365TIP3 OH237993 6.726 4.681 9.347 0.5216 0.2976 -0.5351 22365TIP3 H137994 6.694 4.591 9.357 -1.8443 1.2644 1.4956 22365TIP3 H237995 6.782 4.677 9.269 0.0672 -2.7956 -0.8488 22366TIP3 OH237996 0.052 9.950 5.475 0.1515 0.2241 -0.1767 22366TIP3 H137997 0.091 9.904 5.549 -1.5281 -1.2307 -0.1503 22366TIP3 H237998 0.088 10.039 5.481 1.2636 -0.2917 1.4413 22367TIP3 OH237999 11.089 8.804 2.541 0.3308 -0.1045 -0.2809 22367TIP3 H138000 11.115 8.852 2.462 -0.8380 1.7123 0.3747 22367TIP3 H238001 11.060 8.872 2.602 -0.3699 -1.5931 1.1268 22368TIP3 OH238002 2.069 5.026 3.957 -0.5197 -0.8645 0.2062 22368TIP3 H138003 2.075 5.007 4.050 0.4741 0.4151 0.4370 22368TIP3 H238004 2.084 5.121 3.951 -2.8207 -0.5096 -1.0432 22369TIP3 OH238005 8.673 9.257 11.852 0.0122 0.3426 -0.0827 22369TIP3 H138006 8.689 9.217 11.767 0.3284 -0.3320 0.2803 22369TIP3 H238007 8.591 9.305 11.841 1.2980 2.3502 -1.4626 22370TIP3 OH238008 10.020 10.636 2.859 0.5007 -0.0738 0.1165 22370TIP3 H138009 9.967 10.582 2.800 -0.2156 0.8842 -0.1505 22370TIP3 H238010 10.040 10.579 2.933 -2.6173 0.0533 1.1916 22371TIP3 OH238011 7.885 7.989 10.435 0.6141 -0.1324 0.7631 22371TIP3 H138012 7.911 7.945 10.515 2.1522 0.9312 0.8842 22371TIP3 H238013 7.967 8.009 10.390 0.1003 2.9899 0.9560 22372TIP3 OH238014 5.014 0.145 14.106 -0.1259 0.5220 -0.2179 22372TIP3 H138015 4.985 0.206 14.038 -1.2639 -1.0645 -1.2133 22372TIP3 H238016 4.959 0.165 14.182 0.4353 1.5865 -0.0531 22373TIP3 OH238017 0.863 0.313 14.149 0.1169 0.0790 0.8542 22373TIP3 H138018 0.932 0.372 14.180 0.1073 0.6590 -0.1853 22373TIP3 H238019 0.785 0.368 14.143 0.0240 -0.1119 0.2085 22374TIP3 OH238020 2.717 10.710 2.725 -0.1649 -0.4249 0.9832 22374TIP3 H138021 2.774 10.723 2.649 -2.1771 -0.7280 -0.6609 22374TIP3 H238022 2.633 10.682 2.688 -0.6995 -2.4172 3.4412 22375TIP3 OH238023 3.297 8.572 5.262 -0.1356 -0.6059 -0.4435 22375TIP3 H138024 3.296 8.482 5.295 2.1570 -0.1809 1.0016 22375TIP3 H238025 3.355 8.569 5.186 -0.6333 -0.4582 -0.8362 22376TIP3 OH238026 11.228 0.542 3.048 0.0597 0.3850 0.1086 22376TIP3 H138027 11.198 0.620 3.001 0.8573 1.2932 1.0661 22376TIP3 H238028 11.318 0.530 3.018 -1.1066 -2.4937 -2.9696 22377TIP3 OH238029 2.186 8.348 1.714 0.7824 0.0807 0.2927 22377TIP3 H138030 2.144 8.427 1.679 -1.5010 -1.5738 -0.9833 22377TIP3 H238031 2.268 8.341 1.665 0.8165 1.4071 0.1153 22378TIP3 OH238032 6.656 0.309 4.317 -0.2681 -0.3438 -0.6782 22378TIP3 H138033 6.592 0.379 4.331 0.8299 0.3522 1.0580 22378TIP3 H238034 6.740 0.347 4.343 0.4466 -2.1094 -0.2731 22379TIP3 OH238035 7.947 1.990 9.614 -0.1417 -0.1676 -0.1066 22379TIP3 H138036 8.036 1.954 9.622 0.5436 1.6285 0.7659 22379TIP3 H238037 7.897 1.944 9.681 -0.0091 -1.4873 -0.8711 22380TIP3 OH238038 7.219 7.979 9.672 0.1673 -0.2590 0.7395 22380TIP3 H138039 7.255 8.039 9.607 -0.9161 -0.3865 -0.0021 22380TIP3 H238040 7.259 8.007 9.754 1.2013 0.2063 0.1088 22381TIP3 OH238041 8.491 2.492 5.135 0.5144 0.2865 0.4156 22381TIP3 H138042 8.562 2.492 5.199 1.1660 -0.7557 -0.2859 22381TIP3 H238043 8.492 2.405 5.097 0.1144 0.8673 -0.9910 22382TIP3 OH238044 3.326 6.530 14.344 -0.1380 0.3393 0.3102 22382TIP3 H138045 3.403 6.585 14.328 0.1171 0.0736 0.6229 22382TIP3 H238046 3.360 6.453 14.390 -0.3990 -0.3834 -0.6865 22383TIP3 OH238047 11.968 8.171 13.915 0.1634 0.2376 -0.0208 22383TIP3 H138048 11.940 8.097 13.861 0.8103 -0.4036 0.4999 22383TIP3 H238049 12.045 8.205 13.869 0.5121 -0.0996 0.2986 22384TIP3 OH238050 0.608 2.423 5.025 -0.2137 -0.1301 0.2524 22384TIP3 H138051 0.701 2.441 5.032 -0.2287 -0.0967 0.3688 22384TIP3 H238052 0.583 2.456 4.939 0.2586 -1.8004 -0.5547 22385TIP3 OH238053 2.173 8.349 12.950 -0.2122 0.3823 -0.2297 22385TIP3 H138054 2.145 8.377 12.863 0.5186 0.4262 -0.4593 22385TIP3 H238055 2.092 8.331 12.997 -0.6547 1.6617 -0.4817 22386TIP3 OH238056 0.308 4.521 2.362 -0.2594 0.7858 0.0243 22386TIP3 H138057 0.308 4.600 2.416 1.7049 0.6515 0.2980 22386TIP3 H238058 0.353 4.547 2.282 0.6559 -0.1034 0.2315 22387TIP3 OH238059 1.054 11.627 3.399 0.7422 0.1937 0.2356 22387TIP3 H138060 1.140 11.628 3.440 1.6625 0.1317 -1.5807 22387TIP3 H238061 1.021 11.716 3.410 1.7867 0.6895 -0.4845 22388TIP3 OH238062 2.367 7.661 12.404 0.1643 0.2872 -0.6380 22388TIP3 H138063 2.460 7.645 12.387 -0.1624 -1.4201 -1.0239 22388TIP3 H238064 2.324 7.578 12.383 -1.2375 0.4819 1.2091 22389TIP3 OH238065 7.303 4.781 13.487 -0.4754 -0.0175 -0.4764 22389TIP3 H138066 7.342 4.721 13.423 -0.9109 -0.3085 -0.4691 22389TIP3 H238067 7.287 4.862 13.438 -0.7471 -0.2176 -0.7137 22390TIP3 OH238068 1.241 8.295 14.855 -0.4130 -0.8626 0.0525 22390TIP3 H138069 1.272 8.245 14.779 -1.7911 0.7208 -1.6785 22390TIP3 H238070 1.316 8.346 14.883 -0.2353 -0.3814 -1.2208 22391TIP3 OH238071 4.853 5.219 12.221 0.0460 -0.1064 0.3115 22391TIP3 H138072 4.874 5.251 12.309 0.2116 -1.2457 0.7041 22391TIP3 H238073 4.802 5.289 12.181 -0.0636 0.4061 1.3312 22392TIP3 OH238074 10.035 7.199 12.641 0.1613 0.1404 -0.6502 22392TIP3 H138075 10.039 7.202 12.545 -1.9743 2.2962 -0.7873 22392TIP3 H238076 9.950 7.159 12.659 1.3642 -2.0441 0.4499 22393TIP3 OH238077 9.430 1.816 11.298 0.1751 0.1793 0.2146 22393TIP3 H138078 9.398 1.796 11.386 1.3032 -0.3046 0.5363 22393TIP3 H238079 9.498 1.882 11.313 0.3998 0.0626 -0.2925 22394TIP3 OH238080 4.320 0.401 5.479 -0.1917 -0.9914 0.7000 22394TIP3 H138081 4.371 0.321 5.469 1.5609 -0.0801 1.8420 22394TIP3 H238082 4.303 0.407 5.573 -0.3031 -0.0397 0.6298 22395TIP3 OH238083 5.022 10.626 2.223 0.3475 0.4509 0.1218 22395TIP3 H138084 5.001 10.719 2.218 0.2447 0.3776 -1.1126 22395TIP3 H238085 5.116 10.623 2.239 0.1583 0.7646 1.3302 22396TIP3 OH238086 1.498 7.440 1.354 0.2403 0.2578 0.2598 22396TIP3 H138087 1.453 7.390 1.286 1.8572 -0.7236 -0.1198 22396TIP3 H238088 1.496 7.384 1.431 0.4815 0.3743 0.3515 22397TIP3 OH238089 2.470 11.720 12.222 -0.1164 -0.1922 -0.7898 22397TIP3 H138090 2.448 11.632 12.252 -2.4455 1.4247 2.8667 22397TIP3 H238091 2.395 11.774 12.245 2.0136 3.1756 -0.9888 22398TIP3 OH238092 1.211 2.192 5.223 -0.2192 0.5498 -0.6361 22398TIP3 H138093 1.292 2.143 5.212 -1.6534 -2.2549 0.3281 22398TIP3 H238094 1.239 2.282 5.236 2.7721 -0.3995 0.2855 22399TIP3 OH238095 11.497 3.274 3.593 0.0964 0.0694 0.2962 22399TIP3 H138096 11.429 3.290 3.659 -0.9861 0.4280 -0.8643 22399TIP3 H238097 11.495 3.180 3.579 1.3135 -0.2024 1.7707 22400TIP3 OH238098 6.825 4.557 13.575 -0.2821 -0.3153 -0.1624 22400TIP3 H138099 6.801 4.579 13.485 2.0740 -0.4222 -0.8927 22400TIP3 H238100 6.877 4.632 13.605 2.0268 -1.7948 -0.2329 22401TIP3 OH238101 1.726 5.074 3.241 0.5002 -0.3739 -0.1620 22401TIP3 H138102 1.713 5.115 3.327 -0.4839 0.1433 -0.5508 22401TIP3 H238103 1.813 5.105 3.214 0.0873 0.8747 -0.1176 22402TIP3 OH238104 9.087 3.194 3.781 -0.1823 -0.5391 -0.2706 22402TIP3 H138105 9.045 3.135 3.719 -0.5118 -0.3730 -0.2115 22402TIP3 H238106 9.014 3.233 3.830 0.0848 -0.8021 0.3438 22403TIP3 OH238107 11.607 1.534 0.510 0.1746 -0.1300 -0.2540 22403TIP3 H138108 11.693 1.576 0.501 0.6391 -1.2496 -1.3156 22403TIP3 H238109 11.583 1.549 0.602 1.4273 0.3436 0.0173 22404TIP3 OH238110 3.698 2.899 1.271 -0.0459 0.2553 -0.3940 22404TIP3 H138111 3.716 2.939 1.356 -1.2107 -0.9590 0.4764 22404TIP3 H238112 3.667 2.810 1.292 1.0715 -0.6126 -2.1658 22405TIP3 OH238113 3.024 8.758 1.473 -0.4358 -0.1680 0.1404 22405TIP3 H138114 2.940 8.741 1.431 -1.0685 2.3185 0.2087 22405TIP3 H238115 3.057 8.837 1.430 0.4497 0.5896 2.0750 22406TIP3 OH238116 1.648 6.100 5.729 -0.0244 0.3694 -0.4847 22406TIP3 H138117 1.572 6.157 5.718 -0.6905 -0.7025 -1.6456 22406TIP3 H238118 1.632 6.055 5.812 -0.8906 -0.1797 -0.9418 22407TIP3 OH238119 5.246 7.126 12.919 0.1068 -0.1959 0.3894 22407TIP3 H138120 5.291 7.108 13.002 -1.1685 0.6015 1.2976 22407TIP3 H238121 5.295 7.199 12.881 -0.0918 0.3140 1.1001 22408TIP3 OH238122 4.060 6.672 12.106 0.0251 0.4007 -0.2497 22408TIP3 H138123 4.015 6.588 12.115 0.1679 0.4255 0.7343 22408TIP3 H238124 3.990 6.737 12.102 -0.0697 0.2889 -0.4020 22409TIP3 OH238125 11.061 8.354 5.167 -0.0311 -0.0041 -1.0184 22409TIP3 H138126 11.048 8.399 5.084 -1.6902 2.6982 0.5559 22409TIP3 H238127 11.098 8.420 5.226 -1.0746 -1.0820 0.9920 22410TIP3 OH238128 9.057 0.177 1.817 -0.3919 -0.2435 0.5393 22410TIP3 H138129 9.074 0.083 1.822 -1.7046 -0.4730 1.0411 22410TIP3 H238130 9.019 0.190 1.730 1.9852 0.2453 -0.5177 22411TIP3 OH238131 3.822 3.015 4.458 0.5190 0.5507 -0.1712 22411TIP3 H138132 3.733 3.050 4.460 1.6603 3.7580 -0.4007 22411TIP3 H238133 3.838 2.996 4.365 -0.3295 -1.4904 0.0281 22412TIP3 OH238134 0.896 0.283 4.547 -0.2299 0.6393 -0.2117 22412TIP3 H138135 0.971 0.232 4.516 0.7043 0.9070 1.4996 22412TIP3 H238136 0.833 0.217 4.576 0.5393 0.4124 1.0076 22413TIP3 OH238137 2.304 0.976 0.282 -0.4516 -0.1543 0.5009 22413TIP3 H138138 2.317 1.020 0.366 1.0000 -0.1448 0.2856 22413TIP3 H238139 2.210 0.956 0.281 -0.9346 1.7624 1.1717 22414TIP3 OH238140 10.394 11.784 14.184 0.5555 -0.0249 -0.4465 22414TIP3 H138141 10.433 11.824 14.261 0.4202 0.3967 -0.5938 22414TIP3 H238142 10.330 11.722 14.219 -0.0548 0.7141 -0.2208 22415TIP3 OH238143 3.534 10.971 13.673 -0.2955 0.4262 -0.2218 22415TIP3 H138144 3.579 11.055 13.681 -0.0008 0.1679 0.9469 22415TIP3 H238145 3.474 10.983 13.599 -0.9557 1.9796 0.5287 22416TIP3 OH238146 11.787 4.206 1.209 0.6807 -0.2166 -0.3677 22416TIP3 H138147 11.698 4.225 1.178 0.5460 -1.0392 -0.4917 22416TIP3 H238148 11.839 4.197 1.130 0.8019 -0.1072 -0.3011 22417TIP3 OH238149 3.128 8.898 10.906 -0.1015 0.6064 -0.3297 22417TIP3 H138150 3.216 8.901 10.868 0.4628 -0.8366 0.7960 22417TIP3 H238151 3.076 8.849 10.842 0.4485 -0.3930 -0.0317 22418TIP3 OH238152 8.379 6.244 12.418 0.5530 -0.1087 0.1332 22418TIP3 H138153 8.436 6.281 12.351 0.9290 -0.6562 0.1400 22418TIP3 H238154 8.371 6.152 12.394 1.2613 -0.4653 1.2241 22419TIP3 OH238155 12.068 2.663 2.701 -0.0094 -0.1318 -0.5962 22419TIP3 H138156 12.069 2.628 2.790 0.6198 -1.0168 -0.9394 22419TIP3 H238157 0.032 2.644 2.666 0.0339 0.9342 -1.1343 22420TIP3 OH238158 7.512 1.777 8.943 -0.8095 0.2691 0.1222 22420TIP3 H138159 7.509 1.836 9.019 1.3888 2.1076 -1.0788 22420TIP3 H238160 7.456 1.819 8.878 -0.2779 0.3383 -0.2956 22421TIP3 OH238161 8.544 11.883 0.074 -0.0705 0.0463 -0.0924 22421TIP3 H138162 8.480 11.953 0.059 -0.5383 -0.5252 -0.8229 22421TIP3 H238163 8.529 11.855 0.164 -2.2197 -1.4278 -0.8402 22422TIP3 OH238164 10.077 0.632 10.221 -0.6159 -0.1903 0.1685 22422TIP3 H138165 10.033 0.586 10.149 1.9030 1.0324 -2.3518 22422TIP3 H238166 10.034 0.718 10.225 -2.3202 -1.0462 1.8405 22423TIP3 OH238167 4.057 0.835 4.342 0.1538 -0.1069 0.3345 22423TIP3 H138168 4.059 0.777 4.266 0.1280 -1.5741 1.4015 22423TIP3 H238169 4.042 0.922 4.306 2.3937 -0.3961 -1.5268 22424TIP3 OH238170 11.004 3.162 12.187 -0.6686 0.1994 0.5413 22424TIP3 H138171 11.006 3.101 12.261 -1.1026 -0.4163 0.0537 22424TIP3 H238172 11.070 3.228 12.209 1.1512 -1.4288 0.2593 22425TIP3 OH238173 3.448 2.806 2.909 -0.2363 -0.4729 -0.0085 22425TIP3 H138174 3.534 2.774 2.882 -0.0685 0.6776 -0.8933 22425TIP3 H238175 3.389 2.782 2.838 0.4877 3.9281 -2.4304 22426TIP3 OH238176 9.737 10.511 10.418 -0.3847 0.2665 -0.4413 22426TIP3 H138177 9.829 10.485 10.418 -0.8091 -1.3849 -0.9339 22426TIP3 H238178 9.705 10.486 10.331 -1.9266 -1.7707 0.6077 22427TIP3 OH238179 7.969 2.990 13.001 0.0274 -0.2191 0.1218 22427TIP3 H138180 8.006 2.991 12.912 -0.2679 0.5376 -0.0041 22427TIP3 H238181 8.032 3.038 13.054 -0.0738 -0.1755 0.2044 22428TIP3 OH238182 0.946 5.872 12.927 -0.4163 0.1942 -0.3691 22428TIP3 H138183 0.991 5.881 13.011 -1.9239 -1.8487 0.7488 22428TIP3 H238184 0.869 5.929 12.934 -0.8136 -0.3622 -0.1403 22429TIP3 OH238185 10.443 10.290 4.472 0.3689 0.1258 -0.9684 22429TIP3 H138186 10.366 10.323 4.518 -0.1130 -1.7214 -0.3463 22429TIP3 H238187 10.515 10.305 4.532 -0.0591 -1.1178 -0.0923 22430TIP3 OH238188 2.011 9.187 11.532 0.1118 0.5121 0.5537 22430TIP3 H138189 1.999 9.103 11.487 0.6534 0.6556 0.1325 22430TIP3 H238190 2.105 9.204 11.525 0.5904 -0.4081 3.4096 22431TIP3 OH238191 5.236 6.338 14.928 -0.2557 -0.0940 -0.4413 22431TIP3 H138192 5.226 6.276 14.857 -0.6152 1.1771 -1.5520 22431TIP3 H238193 5.264 6.286 15.003 -0.2555 -1.5192 -1.4079 22432TIP3 OH238194 10.592 5.754 1.568 0.5029 -0.2991 0.1378 22432TIP3 H138195 10.549 5.809 1.634 0.6987 -0.2752 0.2436 22432TIP3 H238196 10.665 5.713 1.614 1.6059 0.9367 -0.4484 22433TIP3 OH238197 6.864 3.822 14.177 -0.3814 -0.2151 0.0467 22433TIP3 H138198 6.954 3.829 14.143 -0.5419 -0.0357 -0.3500 22433TIP3 H238199 6.825 3.907 14.157 -1.6290 -1.3135 -2.6882 22434TIP3 OH238200 10.378 6.406 0.217 0.6037 0.0953 0.1676 22434TIP3 H138201 10.388 6.500 0.202 -0.8147 0.0876 -1.0263 22434TIP3 H238202 10.322 6.400 0.295 1.2385 0.2177 0.6417 22435TIP3 OH238203 11.607 9.339 13.963 0.2407 0.2567 -0.4353 22435TIP3 H138204 11.544 9.386 14.017 0.1571 -0.9047 0.5195 22435TIP3 H238205 11.574 9.250 13.960 0.5039 0.1886 -2.0423 22436TIP3 OH238206 0.415 10.424 10.404 0.4742 0.1554 0.5863 22436TIP3 H138207 0.381 10.445 10.490 -1.4688 1.6418 -0.4719 22436TIP3 H238208 0.496 10.474 10.396 1.2979 -0.9014 1.9317 22437TIP3 OH238209 2.886 7.422 12.663 -0.8567 -0.1137 -0.0470 22437TIP3 H138210 2.851 7.455 12.746 1.5462 1.0486 0.5960 22437TIP3 H238211 2.931 7.341 12.686 0.5266 0.6363 -0.0182 22438TIP3 OH238212 9.232 1.972 2.190 -0.3621 0.5990 -0.0947 22438TIP3 H138213 9.162 1.924 2.233 1.1830 -0.9448 0.8325 22438TIP3 H238214 9.258 2.038 2.254 -0.0214 0.2198 0.1645 22439TIP3 OH238215 10.976 2.735 11.235 -0.7753 0.4833 0.0727 22439TIP3 H138216 10.943 2.649 11.259 -1.3110 0.0877 -1.9169 22439TIP3 H238217 11.058 2.744 11.284 -0.9994 -0.9035 0.7505 22440TIP3 OH238218 0.687 6.919 6.039 -0.4936 0.0840 0.4246 22440TIP3 H138219 0.779 6.946 6.040 0.1093 -1.7953 1.3150 22440TIP3 H238220 0.639 6.995 6.007 1.4439 0.8743 -0.7564 22441TIP3 OH238221 10.384 9.938 11.607 0.4280 0.5294 0.2238 22441TIP3 H138222 10.290 9.954 11.611 0.4543 0.5011 1.0845 22441TIP3 H238223 10.392 9.855 11.560 0.0036 0.3676 0.4254 22442TIP3 OH238224 5.019 12.033 3.577 0.0236 0.0608 -0.2602 22442TIP3 H138225 4.986 12.013 3.490 -3.2457 -0.4784 0.9634 22442TIP3 H238226 4.998 11.956 3.630 3.7225 -0.4752 0.6899 22443TIP3 OH238227 6.395 0.933 9.977 0.2198 0.2595 0.3529 22443TIP3 H138228 6.438 0.999 10.032 -0.2276 -0.1460 1.2171 22443TIP3 H238229 6.421 0.849 10.017 1.8548 -0.1779 -1.4912 22444TIP3 OH238230 3.130 7.517 1.288 -0.0907 -0.6454 0.3565 22444TIP3 H138231 3.073 7.517 1.365 -0.5506 1.3931 0.0663 22444TIP3 H238232 3.159 7.608 1.280 1.2957 -1.1709 -0.9077 22445TIP3 OH238233 5.126 4.051 4.516 0.3375 0.1113 0.1280 22445TIP3 H138234 5.099 4.076 4.427 -2.5147 -1.2508 0.5217 22445TIP3 H238235 5.205 3.998 4.502 -0.3718 -0.5576 -1.6539 22446TIP3 OH238236 6.823 0.992 12.000 0.3822 0.1095 -0.2226 22446TIP3 H138237 6.764 1.063 12.025 -0.2512 -1.0797 1.9809 22446TIP3 H238238 6.771 0.938 11.940 -0.2963 -0.1214 0.5422 22447TIP3 OH238239 1.343 4.614 10.942 1.0762 -0.4629 0.4359 22447TIP3 H138240 1.271 4.559 10.908 1.2003 -1.1155 1.1977 22447TIP3 H238241 1.338 4.694 10.890 0.8821 -1.1871 -0.7058 22448TIP3 OH238242 6.481 2.853 4.332 0.1748 0.3142 -0.5922 22448TIP3 H138243 6.518 2.939 4.315 0.7942 -0.0888 -1.3540 22448TIP3 H238244 6.547 2.792 4.300 -0.1368 -0.4489 0.1809 22449TIP3 OH238245 0.334 5.794 14.109 -0.1248 -0.5015 0.3190 22449TIP3 H138246 0.320 5.748 14.026 -0.9004 0.5387 -0.1437 22449TIP3 H238247 0.318 5.886 14.088 -0.0418 -0.1959 1.5653 22450TIP3 OH238248 1.672 9.650 2.534 0.1541 0.5953 -0.3087 22450TIP3 H138249 1.715 9.640 2.618 -1.0214 -2.0878 0.0833 22450TIP3 H238250 1.598 9.709 2.551 -0.7779 -0.8446 0.8986 22451TIP3 OH238251 5.788 0.665 1.526 0.8155 -0.0438 -0.2303 22451TIP3 H138252 5.792 0.569 1.520 1.1609 -0.0886 0.6266 22451TIP3 H238253 5.863 0.695 1.475 0.8134 -0.2313 -0.3465 22452TIP3 OH238254 10.692 10.577 4.035 0.2140 0.3689 -0.3506 22452TIP3 H138255 10.655 10.529 4.109 0.4912 -1.1810 -1.1722 22452TIP3 H238256 10.670 10.668 4.052 -0.4183 -0.0462 1.2298 22453TIP3 OH238257 3.802 5.629 12.665 -0.1743 -0.1791 -0.6157 22453TIP3 H138258 3.735 5.563 12.681 -1.5700 1.5556 1.4148 22453TIP3 H238259 3.817 5.627 12.571 -0.4628 -3.0256 -0.6690 22454TIP3 OH238260 11.801 3.006 14.270 0.5968 0.3355 -0.3428 22454TIP3 H138261 11.709 2.980 14.267 0.3910 1.1338 -1.6231 22454TIP3 H238262 11.798 3.102 14.270 1.4347 0.3676 -0.9067 22455TIP3 OH238263 2.716 0.097 15.404 -0.3959 0.1259 0.2156 22455TIP3 H138264 2.755 0.116 15.318 -1.2402 0.5149 -0.0957 22455TIP3 H238265 2.713 0.182 15.447 -0.7857 0.0808 0.2785 22456TIP3 OH238266 0.768 10.006 0.300 -0.3218 0.0622 0.0388 22456TIP3 H138267 0.697 10.034 0.358 0.2310 -0.2140 0.8605 22456TIP3 H238268 0.786 9.916 0.325 -2.0258 -1.1003 -2.5411 22457TIP3 OH238269 2.373 1.687 0.005 0.3714 0.2368 0.3122 22457TIP3 H138270 2.387 1.758 0.069 0.2045 0.5777 -0.0237 22457TIP3 H238271 2.418 1.717 15.387 0.0136 0.1255 0.0621 22458TIP3 OH238272 7.291 1.800 3.665 -0.4078 0.0341 -0.1470 22458TIP3 H138273 7.270 1.893 3.660 1.0243 0.3639 -0.1892 22458TIP3 H238274 7.208 1.759 3.693 -0.5162 1.5569 2.0734 22459TIP3 OH238275 4.116 0.608 2.263 0.4411 -0.0774 0.0342 22459TIP3 H138276 4.083 0.625 2.351 0.6962 0.2510 0.0674 22459TIP3 H238277 4.129 0.513 2.260 2.8417 0.1333 1.2323 22460TIP3 OH238278 5.676 6.955 14.870 0.3269 0.9249 0.1474 22460TIP3 H138279 5.582 6.940 14.878 0.4451 0.4727 0.8050 22460TIP3 H238280 5.692 6.958 14.776 -0.1456 -0.3697 -0.0057 22461TIP3 OH238281 6.823 3.151 2.210 -0.4098 0.0148 0.1457 22461TIP3 H138282 6.874 3.228 2.234 0.5922 -0.4789 -0.3318 22461TIP3 H238283 6.844 3.136 2.117 -1.2865 -0.3072 -0.0151 22462TIP3 OH238284 5.069 11.196 15.384 0.3417 -0.4385 -0.6705 22462TIP3 H138285 5.090 11.268 15.324 -0.2611 -0.4567 -0.9161 22462TIP3 H238286 4.973 11.199 15.391 0.3590 -0.8741 -0.2512 22463TIP3 OH238287 8.984 8.323 14.294 0.5513 -0.3262 -0.1482 22463TIP3 H138288 8.958 8.233 14.315 2.6171 -0.7335 1.0139 22463TIP3 H238289 9.025 8.317 14.208 0.6194 -0.5009 -0.1050 22464TIP3 OH238290 1.051 2.596 11.608 -0.0451 0.0808 -0.4175 22464TIP3 H138291 1.111 2.671 11.610 -0.3867 0.4087 -1.5826 22464TIP3 H238292 0.966 2.635 11.587 -0.4160 -0.5313 -0.0740 22465TIP3 OH238293 3.440 0.109 3.231 -0.3042 0.4672 0.0150 22465TIP3 H138294 3.428 0.192 3.184 1.4950 1.6472 1.5213 22465TIP3 H238295 3.517 0.123 3.285 0.2960 -2.3627 0.0245 22466TIP3 OH238296 8.662 5.299 9.913 0.6944 -0.7329 0.1816 22466TIP3 H138297 8.659 5.349 9.831 -1.2257 0.3810 0.8586 22466TIP3 H238298 8.755 5.290 9.932 1.1700 -0.5404 -1.8336 22467TIP3 OH238299 2.952 10.051 15.315 -0.4171 -0.1626 -0.0535 22467TIP3 H138300 2.985 10.028 15.228 -0.2744 -1.5453 0.3447 22467TIP3 H238301 3.028 10.045 15.372 -0.8804 -1.1595 0.4824 22468TIP3 OH238302 3.341 11.799 0.027 0.6112 -0.1028 -0.0794 22468TIP3 H138303 3.347 11.714 0.072 -0.5200 0.6824 1.6505 22468TIP3 H238304 3.304 11.778 15.403 0.3988 -1.3699 0.2965 22469TIP3 OH238305 4.438 1.991 13.216 -0.1529 0.0549 0.0306 22469TIP3 H138306 4.416 1.965 13.127 1.7653 1.9097 -1.0522 22469TIP3 H238307 4.368 2.051 13.242 0.9862 2.1635 -1.5587 22470TIP3 OH238308 6.664 2.117 10.665 -0.0369 -0.2670 -0.9216 22470TIP3 H138309 6.688 2.207 10.689 -2.0019 0.1343 -0.2625 22470TIP3 H238310 6.745 2.079 10.631 1.3548 1.1340 0.6006 22471TIP3 OH238311 10.105 6.413 13.712 0.1916 0.1367 0.3454 22471TIP3 H138312 10.016 6.379 13.697 0.3882 -0.8445 1.3311 22471TIP3 H238313 10.117 6.407 13.807 1.3608 0.1523 0.2019 22472TIP3 OH238314 7.578 11.610 1.152 0.2406 -0.4068 0.3494 22472TIP3 H138315 7.645 11.666 1.191 0.8378 -1.2393 0.5338 22472TIP3 H238316 7.625 11.554 1.091 -0.7913 1.4930 -2.4074 22473TIP3 OH238317 2.211 9.669 14.314 -0.3291 0.0070 -0.1019 22473TIP3 H138318 2.270 9.742 14.294 -0.7352 0.0430 -1.2899 22473TIP3 H238319 2.204 9.621 14.231 0.1827 -1.5881 0.7312 22474TIP3 OH238320 6.256 0.764 13.523 -0.4830 -0.0743 0.2942 22474TIP3 H138321 6.328 0.702 13.508 -0.0927 0.4655 -0.0768 22474TIP3 H238322 6.202 0.721 13.590 0.5818 -0.1457 1.1415 22475TIP3 OH238323 8.528 5.623 11.854 0.3748 0.0598 -0.0793 22475TIP3 H138324 8.465 5.681 11.811 0.5475 -0.9014 -1.7198 22475TIP3 H238325 8.492 5.535 11.841 0.8327 -0.3217 1.1133 22476TIP3 OH238326 10.445 10.519 11.580 0.6704 0.5504 -0.0217 22476TIP3 H138327 10.460 10.424 11.574 -1.4472 -0.1441 2.9067 22476TIP3 H238328 10.421 10.546 11.492 -1.2915 -2.2427 -0.4634 22477TIP3 OH238329 11.189 0.403 12.313 0.0715 -0.7045 0.0224 22477TIP3 H138330 11.275 0.412 12.273 -0.2608 -0.9504 -0.7612 22477TIP3 H238331 11.139 0.348 12.252 -0.1237 -1.9745 1.2750 22478TIP3 OH238332 12.042 3.180 2.686 0.0296 -0.3877 0.1822 22478TIP3 H138333 12.103 3.166 2.759 -1.7001 1.1506 2.0508 22478TIP3 H238334 12.094 3.223 2.619 1.8560 -2.4909 0.1388 22479TIP3 OH238335 1.496 0.660 1.728 -0.2427 -0.4938 0.1965 22479TIP3 H138336 1.455 0.586 1.772 -0.1511 -0.0793 0.9811 22479TIP3 H238337 1.426 0.725 1.721 0.2044 0.1452 1.3749 22480TIP3 OH238338 10.351 8.907 14.833 -0.4433 0.6465 0.0421 22480TIP3 H138339 10.288 8.975 14.808 -1.1760 0.1880 0.6341 22480TIP3 H238340 10.322 8.829 14.786 -1.5591 -0.1051 1.8993 22481TIP3 OH238341 4.310 4.565 10.420 -0.2064 0.6549 1.2449 22481TIP3 H138342 4.240 4.500 10.423 0.1046 0.3410 1.7153 22481TIP3 H238343 4.389 4.514 10.404 -0.0437 0.9813 0.9993 22482TIP3 OH238344 8.605 7.870 0.315 -0.2864 0.7910 0.3002 22482TIP3 H138345 8.611 7.943 0.253 1.9314 1.1502 0.8325 22482TIP3 H238346 8.580 7.911 0.398 0.3662 0.8981 0.4566 22483TIP3 OH238347 6.573 10.092 12.819 0.4603 -0.0079 -0.2198 22483TIP3 H138348 6.528 10.018 12.777 2.8763 -0.5735 -2.0725 22483TIP3 H238349 6.604 10.057 12.902 -0.3965 -0.3355 -0.0257 22484TIP3 OH238350 10.201 7.791 1.262 0.0412 0.3353 -0.7590 22484TIP3 H138351 10.130 7.728 1.251 -0.0678 0.6853 -2.3012 22484TIP3 H238352 10.157 7.876 1.256 0.5971 0.5563 -1.9261 22485TIP3 OH238353 8.002 0.169 0.973 -0.8637 -0.1833 0.2734 22485TIP3 H138354 7.950 0.201 1.047 0.2907 -1.0956 1.5381 22485TIP3 H238355 8.040 0.087 1.005 0.3323 -0.1804 -1.0548 22486TIP3 OH238356 3.884 1.247 2.691 -0.2013 -0.1471 0.7010 22486TIP3 H138357 3.809 1.297 2.724 -1.9926 -1.6345 -0.8552 22486TIP3 H238358 3.913 1.195 2.766 -0.6141 0.5900 1.3837 22487TIP3 OH238359 9.066 5.816 3.696 -0.1669 -0.1698 -0.3798 22487TIP3 H138360 9.068 5.739 3.753 -1.5920 -0.4168 -0.6376 22487TIP3 H238361 9.074 5.781 3.608 -2.3206 -0.2163 -0.6181 22488TIP3 OH238362 0.254 9.523 2.062 -0.1121 0.1493 -0.0154 22488TIP3 H138363 0.324 9.458 2.061 -0.5456 -0.3218 -0.0498 22488TIP3 H238364 0.224 9.523 2.153 -2.5501 -2.3704 -0.6854 22489TIP3 OH238365 1.326 10.108 12.558 -0.0811 -0.3159 -0.2017 22489TIP3 H138366 1.362 10.069 12.479 0.4091 0.6042 -0.4423 22489TIP3 H238367 1.248 10.156 12.529 0.6654 0.8692 -0.3156 22490TIP3 OH238368 8.179 8.426 11.235 -0.0353 -0.2800 0.3480 22490TIP3 H138369 8.201 8.346 11.283 1.6136 -0.2810 -0.3199 22490TIP3 H238370 8.153 8.488 11.303 -0.6769 -1.1775 0.9383 22491TIP3 OH238371 11.855 3.229 4.168 -0.0989 -0.1120 -0.1224 22491TIP3 H138372 11.759 3.234 4.162 -0.1058 0.3906 0.3398 22491TIP3 H238373 11.881 3.181 4.089 -0.6725 0.4573 -0.6768 22492TIP3 OH238374 0.878 9.162 12.480 -0.0451 -0.2084 0.0061 22492TIP3 H138375 0.813 9.113 12.530 0.7223 0.5689 1.8214 22492TIP3 H238376 0.837 9.172 12.393 -1.0228 -2.3433 0.1417 22493TIP3 OH238377 9.786 0.608 14.238 -0.6613 0.6288 -0.2689 22493TIP3 H138378 9.780 0.652 14.323 -0.3396 -0.4263 0.3281 22493TIP3 H238379 9.872 0.634 14.204 1.2096 -2.2505 1.7380 22494TIP3 OH238380 5.216 5.233 14.876 0.2612 -0.2342 -0.2536 22494TIP3 H138381 5.259 5.274 14.801 0.3448 -3.2520 -2.0180 22494TIP3 H238382 5.125 5.221 14.848 -0.3171 0.7052 1.1077 22495TIP3 OH238383 4.098 9.301 13.065 0.3008 0.7070 -0.0117 22495TIP3 H138384 4.086 9.242 12.991 0.5004 -0.8169 1.1398 22495TIP3 H238385 4.042 9.265 13.134 -0.5710 2.5992 0.3313 22496TIP3 OH238386 5.975 7.804 10.558 0.5765 -0.0295 0.3664 22496TIP3 H138387 5.921 7.879 10.581 1.0676 0.3844 0.1845 22496TIP3 H238388 5.971 7.747 10.635 -0.5006 -0.2358 0.1766 22497TIP3 OH238389 5.840 0.386 14.386 -0.3370 0.3888 0.2596 22497TIP3 H138390 5.745 0.398 14.388 -0.6190 -1.5609 0.6543 22497TIP3 H238391 5.876 0.472 14.408 -1.9809 1.3294 -0.5682 22498TIP3 OH238392 1.242 7.972 14.885 -0.0622 -0.2647 -0.4977 22498TIP3 H138393 1.174 7.917 14.848 2.1283 -2.9573 -0.8122 22498TIP3 H238394 1.233 8.056 14.839 -3.0106 -0.5579 -0.5888 22499TIP3 OH238395 9.451 3.826 1.142 0.8162 -0.0213 -0.2091 22499TIP3 H138396 9.440 3.826 1.047 0.4281 -0.6461 -0.1703 22499TIP3 H238397 9.545 3.815 1.155 0.6587 -2.2832 -0.5358 22500TIP3 OH238398 9.811 1.753 4.821 0.7163 -0.7184 0.2097 22500TIP3 H138399 9.761 1.673 4.841 -0.3766 -0.0178 0.3563 22500TIP3 H238400 9.903 1.726 4.828 0.3677 -1.7341 1.2116 22501TIP3 OH238401 9.758 10.406 11.282 0.3814 0.5649 0.3861 22501TIP3 H138402 9.722 10.468 11.345 -2.2501 -0.9435 0.4725 22501TIP3 H238403 9.823 10.356 11.332 0.2349 1.1356 1.1670 22502TIP3 OH238404 1.883 3.328 4.495 0.3291 0.0992 0.0818 22502TIP3 H138405 1.977 3.331 4.509 0.1435 0.2343 1.3786 22502TIP3 H238406 1.855 3.244 4.531 -0.0907 0.1888 -0.0186 22503TIP3 OH238407 12.090 11.273 14.136 0.0229 0.0229 -0.4272 22503TIP3 H138408 12.046 11.195 14.171 2.0879 -1.2839 -0.5410 22503TIP3 H238409 0.032 11.295 14.203 -0.4692 1.6274 -0.4462 22504TIP3 OH238410 4.565 2.052 4.896 0.6164 0.5607 -0.4593 22504TIP3 H138411 4.653 2.058 4.931 1.2456 -1.6078 -1.4737 22504TIP3 H238412 4.576 2.011 4.810 -1.4322 -0.7017 -0.1930 22505TIP3 OH238413 1.391 0.795 11.537 -0.0045 -0.3606 0.2850 22505TIP3 H138414 1.327 0.769 11.471 -0.6651 -1.2735 1.2575 22505TIP3 H238415 1.370 0.887 11.556 -0.3809 -0.3628 -0.1121 22506TIP3 OH238416 7.223 7.619 11.312 -0.0988 0.3274 -0.2799 22506TIP3 H138417 7.236 7.627 11.218 -3.0793 -1.2789 -0.9484 22506TIP3 H238418 7.293 7.562 11.341 -0.0086 -0.3958 -1.8278 22507TIP3 OH238419 3.726 11.918 12.061 0.0892 -0.0038 -0.3921 22507TIP3 H138420 3.743 11.978 11.988 -0.9627 1.4114 0.4891 22507TIP3 H238421 3.655 11.862 12.029 0.5856 -0.3453 -0.9446 22508TIP3 OH238422 9.554 7.103 3.402 0.2983 0.6576 -0.3154 22508TIP3 H138423 9.588 7.073 3.317 1.8028 -0.9464 0.7810 22508TIP3 H238424 9.502 7.181 3.381 1.9492 1.2752 -2.5300 22509TIP3 OH238425 4.028 0.826 15.203 0.4891 -0.4423 0.8328 22509TIP3 H138426 3.979 0.744 15.201 -0.9907 0.4374 0.2441 22509TIP3 H238427 3.971 0.887 15.250 1.3712 0.3915 0.8424 22510TIP3 OH238428 5.429 1.982 2.193 0.0066 -0.1794 -0.4467 22510TIP3 H138429 5.345 2.023 2.173 0.6142 0.6284 -1.4418 22510TIP3 H238430 5.408 1.912 2.256 -1.2280 0.8011 0.2610 22511TIP3 OH238431 0.738 5.494 4.983 -0.1222 0.4249 0.1226 22511TIP3 H138432 0.792 5.540 4.918 -1.4914 2.2645 0.1923 22511TIP3 H238433 0.716 5.411 4.941 0.5037 0.8037 -1.0167 22512TIP3 OH238434 9.877 6.893 3.183 0.0087 -0.4601 0.2430 22512TIP3 H138435 9.874 6.859 3.272 -0.1719 -1.9177 -0.2832 22512TIP3 H238436 9.810 6.962 3.181 0.2660 -0.1719 1.3172 22513TIP3 OH238437 6.466 6.828 0.085 0.0499 -0.0834 0.1888 22513TIP3 H138438 6.512 6.851 0.165 3.1179 2.0806 -1.9352 22513TIP3 H238439 6.440 6.912 0.047 -0.1387 -0.9164 -1.6524 22514TIP3 OH238440 5.375 3.152 4.544 -0.4840 -0.0609 0.2370 22514TIP3 H138441 5.301 3.132 4.486 -0.6589 0.6198 0.2067 22514TIP3 H238442 5.389 3.246 4.531 -0.6443 0.1398 1.4296 22515TIP3 OH238443 3.339 0.073 15.285 0.5084 0.6148 0.2284 22515TIP3 H138444 3.412 0.129 15.257 -0.3542 1.7590 0.2105 22515TIP3 H238445 3.382 12.123 15.331 1.8231 -0.1895 -2.1126 22516TIP3 OH238446 10.564 8.219 4.446 0.4128 0.4410 -0.0077 22516TIP3 H138447 10.579 8.305 4.405 -1.8822 1.9883 2.1229 22516TIP3 H238448 10.542 8.239 4.537 -0.2557 -2.4428 0.5583 22517TIP3 OH238449 0.840 5.220 5.225 0.6335 -0.1260 0.1629 22517TIP3 H138450 0.923 5.176 5.208 1.4446 1.2180 0.5198 22517TIP3 H238451 0.782 5.187 5.156 2.2458 0.9847 -1.8484 22518TIP3 OH238452 10.918 7.361 5.023 0.0339 -0.4384 0.1003 22518TIP3 H138453 10.888 7.304 4.952 0.0976 -0.1597 -0.1549 22518TIP3 H238454 11.007 7.387 4.997 -0.4551 0.7854 -0.4190 22519TIP3 OH238455 0.287 3.637 0.831 -0.4033 -0.5379 0.2616 22519TIP3 H138456 0.324 3.704 0.889 -0.1526 -1.1237 0.7923 22519TIP3 H238457 0.337 3.558 0.851 0.3446 -0.5371 -1.4601 22520TIP3 OH238458 5.482 11.573 11.023 -0.3055 0.2662 -0.1307 22520TIP3 H138459 5.462 11.625 11.101 0.4486 2.2445 -1.1826 22520TIP3 H238460 5.509 11.488 11.056 -0.2171 0.9934 1.7529 22521TIP3 OH238461 2.886 2.427 13.675 0.4044 0.8901 -0.2313 22521TIP3 H138462 2.866 2.518 13.653 -1.9843 0.7629 1.1530 22521TIP3 H238463 2.898 2.384 13.591 0.2844 2.1916 -0.9425 22522TIP3 OH238464 7.453 7.409 10.025 0.2866 -0.0722 -0.4063 22522TIP3 H138465 7.360 7.401 10.004 0.3002 -0.0778 -0.4654 22522TIP3 H238466 7.487 7.321 10.016 0.5522 0.1299 -1.6426 22523TIP3 OH238467 8.210 7.105 13.359 0.3566 -0.3929 -0.7756 22523TIP3 H138468 8.220 7.109 13.263 -2.9224 0.4075 -1.1912 22523TIP3 H238469 8.119 7.078 13.372 1.4396 -3.2084 2.1925 22524TIP3 OH238470 1.881 1.700 13.948 0.4127 -0.0942 0.9016 22524TIP3 H138471 1.892 1.752 13.869 0.0209 -0.2593 0.7383 22524TIP3 H238472 1.962 1.649 13.954 0.3306 -0.2829 0.4583 22525TIP3 OH238473 5.187 11.890 1.584 0.6581 -0.2726 -0.0406 22525TIP3 H138474 5.263 11.837 1.564 0.0163 -0.9364 -0.7916 22525TIP3 H238475 5.127 11.876 1.511 0.4037 1.3793 -0.1990 22526TIP3 OH238476 11.348 9.117 11.801 -0.6971 -0.0005 -0.4369 22526TIP3 H138477 11.346 9.194 11.858 -1.0019 -1.1706 1.2335 22526TIP3 H238478 11.432 9.076 11.820 -1.5317 -1.3408 0.5447 22527TIP3 OH238479 7.744 7.866 11.131 0.7125 -0.1597 -1.2747 22527TIP3 H138480 7.756 7.789 11.187 0.0084 -0.5186 -1.6013 22527TIP3 H238481 7.831 7.882 11.094 0.6176 -1.6077 -2.2177 22528TIP3 OH238482 7.220 8.921 11.422 0.6830 0.3094 -0.5528 22528TIP3 H138483 7.173 8.945 11.342 -0.5963 0.1422 0.1141 22528TIP3 H238484 7.250 9.004 11.458 1.0654 0.4044 -1.0700 22529TIP3 OH238485 1.276 0.785 11.917 -0.4838 0.1368 -0.2365 22529TIP3 H138486 1.369 0.774 11.938 -0.8442 -0.9574 0.9461 22529TIP3 H238487 1.251 0.866 11.962 0.3677 1.6913 -2.4083 22530TIP3 OH238488 4.987 1.443 5.012 0.1157 -0.2084 -0.6822 22530TIP3 H138489 5.062 1.390 4.987 0.1446 -0.2114 -0.5857 22530TIP3 H238490 5.006 1.473 5.101 0.7391 1.0888 -1.2175 22531TIP3 OH238491 5.237 7.979 15.359 0.5122 -0.7505 0.0245 22531TIP3 H138492 5.186 7.970 15.278 1.1728 -1.1842 -0.3530 22531TIP3 H238493 5.306 8.041 15.337 -0.7903 1.1711 1.0249 22532TIP3 OH238494 6.899 3.565 13.106 -0.3544 0.2569 0.2347 22532TIP3 H138495 6.946 3.584 13.025 -0.7986 -0.5737 -0.2235 22532TIP3 H238496 6.807 3.566 13.081 -0.6619 2.3135 1.2130 22533TIP3 OH238497 8.957 8.262 4.087 -0.0156 -0.0931 0.0952 22533TIP3 H138498 8.944 8.352 4.117 -1.7935 -0.0925 -0.5885 22533TIP3 H238499 8.877 8.241 4.038 -0.2292 -2.4747 1.3295 22534TIP3 OH238500 7.090 10.620 10.257 0.1629 -0.3469 -0.1256 22534TIP3 H138501 7.166 10.661 10.216 -0.3353 0.0694 -0.6529 22534TIP3 H238502 7.126 10.571 10.331 1.0606 -0.9156 -0.9031 22535TIP3 OH238503 8.335 5.545 14.058 0.7034 0.2853 0.2238 22535TIP3 H138504 8.326 5.638 14.080 -1.2250 0.1475 0.1235 22535TIP3 H238505 8.323 5.499 14.141 0.7998 0.0756 0.1231 22536TIP3 OH238506 7.358 7.681 10.499 0.1691 0.3349 -0.5854 22536TIP3 H138507 7.422 7.630 10.549 0.3481 -0.3020 -1.4317 22536TIP3 H238508 7.411 7.737 10.442 -0.0287 0.6959 -0.4154 22537TIP3 OH238509 5.500 7.485 12.094 -0.3466 -0.2848 0.2217 22537TIP3 H138510 5.417 7.533 12.098 -0.3886 -0.4545 3.0223 22537TIP3 H238511 5.477 7.404 12.047 -1.8008 -0.3418 0.9529 22538TIP3 OH238512 4.390 3.406 10.604 -0.3406 -0.0401 0.4009 22538TIP3 H138513 4.428 3.484 10.645 -0.4222 1.4600 -2.1675 22538TIP3 H238514 4.297 3.411 10.626 -0.5099 1.1437 -0.4537 22539TIP3 OH238515 7.909 9.993 14.391 -0.2002 -0.1654 0.3436 22539TIP3 H138516 7.913 9.918 14.332 0.9025 0.7012 -0.7463 22539TIP3 H238517 7.975 10.053 14.356 -0.6811 1.0696 1.5131 22540TIP3 OH238518 7.736 4.698 13.101 0.0558 0.1819 -0.2255 22540TIP3 H138519 7.672 4.669 13.036 -0.1279 -2.0006 0.8235 22540TIP3 H238520 7.750 4.790 13.081 -2.2961 0.3719 -1.4006 22541TIP3 OH238521 2.225 0.879 11.964 -0.3234 0.4707 -0.5255 22541TIP3 H138522 2.316 0.907 11.951 -0.9584 2.2442 -1.4537 22541TIP3 H238523 2.232 0.787 11.988 1.8532 1.1950 2.0585 22542TIP3 OH238524 8.590 8.934 11.393 -0.7389 -0.4707 -0.2758 22542TIP3 H138525 8.659 8.869 11.404 -0.7450 -0.6618 -1.3083 22542TIP3 H238526 8.560 8.923 11.303 0.2809 1.9683 -0.9874 22543TIP3 OH238527 4.622 6.373 4.591 0.3227 -0.4813 -0.0035 22543TIP3 H138528 4.567 6.303 4.557 -0.1858 -1.3578 2.4019 22543TIP3 H238529 4.699 6.328 4.624 0.3156 0.1636 0.9111 22544TIP3 OH238530 11.963 3.063 3.084 0.4097 -0.6124 0.7034 22544TIP3 H138531 12.001 2.986 3.041 -1.5112 -1.8274 1.0384 22544TIP3 H238532 11.973 3.046 3.178 1.1029 0.1861 0.7912 22545TIP3 OH238533 4.850 4.312 3.614 0.3812 -0.1056 0.3084 22545TIP3 H138534 4.775 4.366 3.639 0.6977 0.4987 -0.0243 22545TIP3 H238535 4.812 4.226 3.596 -0.3052 0.3135 -0.3237 22546TIP3 OH238536 5.821 4.613 1.858 -0.3627 0.0380 0.4604 22546TIP3 H138537 5.769 4.684 1.895 0.2770 -1.0344 3.7872 22546TIP3 H238538 5.763 4.537 1.860 -0.6160 0.1283 -1.8081 22547TIP3 OH238539 7.131 6.708 0.585 0.1778 -0.9552 0.4406 22547TIP3 H138540 7.101 6.654 0.513 1.5787 0.8819 -1.6584 22547TIP3 H238541 7.071 6.783 0.587 0.6772 -0.5422 0.5596 22548TIP3 OH238542 8.045 9.170 1.081 -0.5755 0.4412 0.2756 22548TIP3 H138543 7.984 9.097 1.088 -1.3899 0.9499 -1.1313 22548TIP3 H238544 8.129 9.135 1.111 -0.8789 -1.1542 -0.6722 22549TIP3 OH238545 5.533 5.293 5.228 -0.2497 0.7238 -0.0913 22549TIP3 H138546 5.453 5.249 5.256 0.5697 -2.1820 -1.8947 22549TIP3 H238547 5.600 5.262 5.288 -0.0616 1.4723 0.1010 22550TIP3 OH238548 7.851 3.800 15.215 0.1326 -0.5344 -0.1895 22550TIP3 H138549 7.902 3.847 15.281 -1.2038 -1.0744 1.2974 22550TIP3 H238550 7.850 3.858 15.139 -1.7070 2.0578 1.6452 22551TIP3 OH238551 9.307 7.653 15.084 0.4993 0.6449 0.3910 22551TIP3 H138552 9.351 7.737 15.095 1.9088 0.0471 -0.3315 22551TIP3 H238553 9.373 7.597 15.042 -0.6211 -0.6234 0.2463 22552TIP3 OH238554 0.047 10.280 0.812 -0.1437 0.3947 -0.2137 22552TIP3 H138555 0.080 10.208 0.865 2.7692 1.4596 -0.4452 22552TIP3 H238556 0.018 10.346 0.875 1.2643 0.7644 0.0686 22553TIP3 OH238557 8.755 2.705 4.730 0.1510 0.1183 0.0609 22553TIP3 H138558 8.838 2.726 4.772 0.8890 -2.2585 -0.1090 22553TIP3 H238559 8.756 2.756 4.649 2.4331 -1.3856 -0.9568 22554TIP3 OH238560 0.994 9.838 4.680 -0.6247 0.4324 -0.3333 22554TIP3 H138561 1.045 9.910 4.642 1.6789 -0.4263 0.9452 22554TIP3 H238562 0.977 9.779 4.607 0.6261 0.5615 -0.7581 22555TIP3 OH238563 1.444 2.297 3.179 -0.2631 -0.2946 -0.0985 22555TIP3 H138564 1.417 2.211 3.149 -0.6760 -0.8570 1.7565 22555TIP3 H238565 1.535 2.287 3.205 -0.8073 -0.6964 1.8173 22556TIP3 OH238566 7.672 1.238 5.020 0.0994 -0.7045 0.6151 22556TIP3 H138567 7.642 1.282 5.100 -0.1036 0.3043 0.0015 22556TIP3 H238568 7.686 1.148 5.047 -0.1785 -0.4334 1.7439 22557TIP3 OH238569 4.609 1.805 12.711 0.4427 0.4920 0.3947 22557TIP3 H138570 4.630 1.883 12.763 1.5433 0.4837 -0.0209 22557TIP3 H238571 4.568 1.840 12.632 2.8158 0.8350 -0.7522 22558TIP3 OH238572 9.066 10.631 10.247 0.1589 -0.1481 -0.4682 22558TIP3 H138573 9.038 10.659 10.335 -1.6575 0.4810 -1.1905 22558TIP3 H238574 9.076 10.713 10.198 -0.1703 -0.5310 -1.1960 22559TIP3 OH238575 1.261 6.453 13.129 0.0103 0.1202 0.4261 22559TIP3 H138576 1.343 6.453 13.179 0.8428 2.0287 -0.8377 22559TIP3 H238577 1.288 6.455 13.037 -1.4312 0.9234 -0.0202 22560TIP3 OH238578 2.650 11.234 15.196 0.3196 0.1404 0.1380 22560TIP3 H138579 2.732 11.183 15.193 0.7166 0.7797 -0.0293 22560TIP3 H238580 2.676 11.318 15.233 0.4588 1.6407 -3.0235 22561TIP3 OH238581 11.394 3.778 12.355 -0.3974 -0.3362 -0.1605 22561TIP3 H138582 11.299 3.781 12.346 -0.4742 0.4104 0.7291 22561TIP3 H238583 11.417 3.864 12.392 0.5554 -0.7436 0.2129 22562TIP3 OH238584 6.267 5.202 13.419 0.0658 0.5207 -0.1927 22562TIP3 H138585 6.193 5.258 13.441 0.5416 1.2161 -0.3101 22562TIP3 H238586 6.337 5.231 13.479 0.1579 -0.3287 0.1265 22563TIP3 OH238587 8.541 0.074 12.248 1.3434 0.4268 -0.1437 22563TIP3 H138588 8.513 0.056 12.158 1.9989 -1.5441 -0.0131 22563TIP3 H238589 8.460 0.094 12.295 0.5698 -1.4260 -0.5829 22564TIP3 OH238590 10.510 10.063 9.429 -0.0891 -0.5941 0.5189 22564TIP3 H138591 10.468 9.993 9.379 -0.1517 0.3365 -0.8021 22564TIP3 H238592 10.440 10.098 9.484 -0.0614 -1.5409 1.1664 22565TIP3 OH238593 9.780 1.274 4.256 0.0427 -0.3445 0.6221 22565TIP3 H138594 9.725 1.197 4.270 -1.3589 0.5488 0.2677 22565TIP3 H238595 9.766 1.297 4.165 0.7631 0.1004 0.6181 22566TIP3 OH238596 9.974 3.462 13.896 -0.1714 0.2204 -0.3373 22566TIP3 H138597 10.027 3.430 13.822 2.4774 -1.6548 2.1660 22566TIP3 H238598 10.024 3.534 13.932 -0.4120 -0.1764 0.8149 22567TIP3 OH238599 5.885 9.947 12.350 0.2630 -0.5101 0.1457 22567TIP3 H138600 5.839 9.997 12.417 1.7973 0.4831 0.5011 22567TIP3 H238601 5.902 10.010 12.280 1.1198 -0.8316 0.0504 22568TIP3 OH238602 6.152 10.711 1.360 0.2717 -0.9143 0.0025 22568TIP3 H138603 6.141 10.652 1.285 3.4529 0.3298 -1.6149 22568TIP3 H238604 6.223 10.672 1.411 0.0128 -0.2766 0.8666 22569TIP3 OH238605 6.622 10.069 10.431 -0.5856 -0.1425 0.6902 22569TIP3 H138606 6.671 10.004 10.480 -0.2978 -1.5693 -1.3468 22569TIP3 H238607 6.686 10.139 10.414 1.1777 -2.2229 -2.4129 22570TIP3 OH238608 11.613 2.010 5.533 -0.1669 0.9468 -0.2061 22570TIP3 H138609 11.578 1.921 5.536 -1.6830 1.5267 -0.3154 22570TIP3 H238610 11.623 2.035 5.625 1.5406 0.2202 -0.1405 22571TIP3 OH238611 6.042 1.759 10.921 0.1745 0.5519 0.3738 22571TIP3 H138612 5.983 1.700 10.967 0.1241 -1.0223 -1.5866 22571TIP3 H238613 6.128 1.717 10.928 0.1884 0.3550 -0.8034 22572TIP3 OH238614 11.596 6.782 13.332 0.7571 0.4577 -0.1554 22572TIP3 H138615 11.632 6.865 13.301 -3.3475 2.3758 -0.5110 22572TIP3 H238616 11.659 6.750 13.397 1.9219 4.5630 0.9995 22573TIP3 OH238617 3.944 10.720 4.503 0.3917 -0.1057 0.4668 22573TIP3 H138618 4.026 10.756 4.537 -1.0644 1.8327 2.1819 22573TIP3 H238619 3.928 10.768 4.422 0.4916 0.2061 0.6297 22574TIP3 OH238620 11.624 9.030 11.237 -0.2906 0.8223 -0.7179 22574TIP3 H138621 11.539 9.027 11.282 -0.0251 0.9590 -0.2042 22574TIP3 H238622 11.689 9.017 11.306 0.1949 2.6350 -0.7798 22575TIP3 OH238623 5.071 2.774 4.589 0.0929 0.2170 -0.2036 22575TIP3 H138624 5.154 2.781 4.637 -0.3478 0.2391 0.5586 22575TIP3 H238625 5.009 2.737 4.652 -0.4086 -0.0883 -0.8600 22576TIP3 OH238626 7.972 3.878 3.376 0.2808 0.1719 0.0160 22576TIP3 H138627 7.878 3.897 3.375 -0.2831 -2.2472 1.1143 22576TIP3 H238628 7.986 3.830 3.457 2.3723 -0.0102 -0.4060 22577TIP3 OH238629 9.762 8.715 4.753 -0.1586 -0.4993 0.1919 22577TIP3 H138630 9.819 8.687 4.681 1.7456 -1.3833 1.9544 22577TIP3 H238631 9.815 8.777 4.802 -0.5941 -1.5125 2.0101 22578TIP3 OH238632 4.167 4.211 13.755 -0.7101 0.5633 0.1969 22578TIP3 H138633 4.239 4.148 13.767 -0.7679 0.5136 0.2816 22578TIP3 H238634 4.089 4.165 13.787 -0.5043 1.2502 1.7682 22579TIP3 OH238635 12.117 0.737 15.008 0.4479 0.3385 0.3339 22579TIP3 H138636 0.076 0.705 15.044 1.6585 0.8871 -1.7726 22579TIP3 H238637 0.008 0.830 14.993 -1.0492 0.7406 1.1126 22580TIP3 OH238638 1.222 6.178 10.398 0.0858 -0.4324 0.3676 22580TIP3 H138639 1.135 6.138 10.385 -0.8830 1.0103 2.0447 22580TIP3 H238640 1.222 6.254 10.339 -0.2870 0.2575 1.2400 22581TIP3 OH238641 10.692 6.982 12.085 -0.1852 0.4200 0.2175 22581TIP3 H138642 10.671 6.976 11.992 0.4714 -1.6084 0.1511 22581TIP3 H238643 10.783 7.012 12.087 -1.4980 5.2568 0.4230 22582TIP3 OH238644 1.530 8.672 13.678 -0.3884 0.1777 0.1445 22582TIP3 H138645 1.621 8.648 13.692 -0.4949 -0.1997 0.1821 22582TIP3 H238646 1.496 8.688 13.766 -0.4419 0.0193 0.1526 22583TIP3 OH238647 5.208 3.616 5.133 0.6188 -0.1071 0.6560 22583TIP3 H138648 5.255 3.686 5.088 1.6460 0.5511 2.6917 22583TIP3 H238649 5.268 3.585 5.200 0.1292 -2.8775 -0.0602 22584TIP3 OH238650 1.063 7.826 14.671 0.3351 0.2903 0.0579 22584TIP3 H138651 1.016 7.870 14.601 0.9645 0.7472 -0.0879 22584TIP3 H238652 1.151 7.810 14.635 0.1166 -1.1406 0.0828 22585TIP3 OH238653 1.009 3.311 0.916 0.5464 -0.2505 -0.3470 22585TIP3 H138654 1.016 3.337 0.824 -3.0815 1.7416 -0.2267 22585TIP3 H238655 1.036 3.388 0.966 0.4338 -0.5677 0.2159 22586TIP3 OH238656 6.697 7.294 5.856 -0.3793 0.0337 -0.2744 22586TIP3 H138657 6.734 7.295 5.945 -1.1664 -1.5913 0.1246 22586TIP3 H238658 6.602 7.295 5.870 -0.5361 -1.5027 -0.9989 22587TIP3 OH238659 1.910 11.044 11.022 -0.2125 0.1211 0.0535 22587TIP3 H138660 2.004 11.037 11.005 -0.4123 -0.4143 -0.8853 22587TIP3 H238661 1.900 11.015 11.113 0.4343 -0.6247 -0.1028 22588TIP3 OH238662 8.860 10.319 14.669 -0.2542 -0.4156 -0.1284 22588TIP3 H138663 8.841 10.244 14.612 0.3765 -0.3878 -0.3866 22588TIP3 H238664 8.943 10.354 14.635 1.3238 -1.6922 2.1064 22589TIP3 OH238665 9.749 3.661 2.873 -0.1053 0.4476 0.1360 22589TIP3 H138666 9.776 3.612 2.796 -0.6898 1.3379 -0.6559 22589TIP3 H238667 9.653 3.668 2.865 -0.3090 -0.4159 1.5281 22590TIP3 OH238668 10.209 7.572 12.363 -0.4425 0.5908 0.8238 22590TIP3 H138669 10.268 7.616 12.423 -0.9833 3.0524 -0.3337 22590TIP3 H238670 10.125 7.569 12.408 0.2592 -2.3064 2.1942 22591TIP3 OH238671 4.188 3.535 14.292 -0.2313 -0.4668 -0.1769 22591TIP3 H138672 4.097 3.531 14.261 -0.6768 1.3033 0.7769 22591TIP3 H238673 4.236 3.572 14.217 0.3907 -4.2934 -1.8817 22592TIP3 OH238674 3.128 8.446 13.000 0.1732 0.4374 -0.6149 22592TIP3 H138675 3.116 8.369 13.057 2.1333 -0.4837 -1.3268 22592TIP3 H238676 3.066 8.510 13.033 -1.3413 -1.3454 0.2034 22593TIP3 OH238677 10.042 0.051 1.718 0.6429 0.0984 -0.2029 22593TIP3 H138678 9.979 0.119 1.697 0.8425 -0.1461 -1.7031 22593TIP3 H238679 10.118 0.070 1.663 1.8583 0.3153 1.4756 22594TIP3 OH238680 10.956 1.741 11.564 0.2903 0.2469 -0.4138 22594TIP3 H138681 10.897 1.733 11.490 0.0656 -1.2083 -0.1167 22594TIP3 H238682 10.902 1.722 11.640 0.9208 -0.1586 -0.0560 22595TIP3 OH238683 7.644 9.117 10.486 -0.0352 -0.6692 -0.2802 22595TIP3 H138684 7.644 9.162 10.401 1.1450 -1.2162 -0.5907 22595TIP3 H238685 7.551 9.105 10.506 -0.3438 0.1147 -1.1432 22596TIP3 OH238686 10.930 7.751 14.418 0.4578 0.2728 0.1954 22596TIP3 H138687 10.982 7.671 14.426 0.1443 -0.0345 -0.6684 22596TIP3 H238688 10.856 7.725 14.364 1.0628 1.4835 -1.2763 22597TIP3 OH238689 5.916 0.624 12.691 0.3471 -0.2444 0.2457 22597TIP3 H138690 5.967 0.690 12.739 1.1856 -2.2055 2.2080 22597TIP3 H238691 5.825 0.653 12.700 0.7829 1.3701 -0.1723 22598TIP3 OH238692 0.040 10.890 0.909 0.4071 0.0138 0.1181 22598TIP3 H138693 12.092 10.830 0.933 1.5636 -1.5950 -0.2856 22598TIP3 H238694 0.046 10.950 0.983 1.1574 -2.2531 2.0182 22599TIP3 OH238695 4.541 3.858 11.514 -0.8805 0.3375 0.1836 22599TIP3 H138696 4.608 3.925 11.498 0.7720 -0.9903 1.2537 22599TIP3 H238697 4.590 3.777 11.526 -2.7466 -0.8323 0.3016 22600TIP3 OH238698 7.125 8.810 1.444 0.8456 -0.2090 0.0548 22600TIP3 H138699 7.160 8.825 1.356 0.3497 -0.6925 -0.2349 22600TIP3 H238700 7.196 8.768 1.491 1.3927 0.7723 0.1354 22601TIP3 OH238701 11.242 3.461 1.578 0.0456 0.5559 0.0444 22601TIP3 H138702 11.188 3.486 1.652 0.2271 2.0514 -0.2931 22601TIP3 H238703 11.279 3.543 1.546 -0.7461 0.1080 -2.2559 22602TIP3 OH238704 10.849 10.588 0.621 0.3371 -0.1992 -0.6419 22602TIP3 H138705 10.934 10.543 0.627 0.3747 -0.0660 -0.1273 22602TIP3 H238706 10.818 10.592 0.711 1.4010 2.8448 -0.2887 22603TIP3 OH238707 9.027 4.303 0.370 -0.3171 -0.0114 0.2631 22603TIP3 H138708 9.000 4.264 0.287 0.6909 -0.2894 0.0493 22603TIP3 H238709 8.945 4.334 0.410 -0.9747 -1.0718 -0.2098 22604TIP3 OH238710 3.767 1.635 13.723 0.3424 -0.1994 -0.0746 22604TIP3 H138711 3.777 1.727 13.745 -1.7493 0.2912 -0.9296 22604TIP3 H238712 3.725 1.635 13.637 0.5949 -1.9559 -0.2386 22605TIP3 OH238713 8.070 7.385 12.773 0.3581 -0.4919 -0.4028 22605TIP3 H138714 8.060 7.408 12.866 -0.4757 -0.5295 -0.4689 22605TIP3 H238715 8.001 7.435 12.729 -0.3047 -1.6865 -0.7828 22606TIP3 OH238716 0.108 2.472 3.346 -0.1396 -0.5299 -0.0923 22606TIP3 H138717 0.102 2.562 3.379 -0.1373 -0.4307 -0.3529 22606TIP3 H238718 0.026 2.431 3.371 -0.7937 -0.0039 -1.2694 22607TIP3 OH238719 11.248 9.017 9.616 -0.1971 0.8997 -0.2976 22607TIP3 H138720 11.239 8.941 9.673 -0.7451 1.6476 0.6228 22607TIP3 H238721 11.240 8.981 9.527 -0.8389 -0.0588 0.1384 22608TIP3 OH238722 8.087 11.117 11.611 -0.0678 -0.3437 -0.0899 22608TIP3 H138723 8.161 11.111 11.551 -1.9057 -2.9556 -2.3442 22608TIP3 H238724 8.085 11.032 11.656 -1.2505 -0.0385 0.4908 22609TIP3 OH238725 9.465 3.559 13.433 0.1448 -0.3503 -0.1383 22609TIP3 H138726 9.549 3.513 13.441 0.6915 0.6722 0.2173 22609TIP3 H238727 9.447 3.557 13.339 2.1566 2.0688 -0.6803 22610TIP3 OH238728 6.047 8.405 13.736 -0.2568 0.2817 0.8545 22610TIP3 H138729 6.023 8.493 13.709 1.7638 0.5315 -0.3627 22610TIP3 H238730 6.042 8.407 13.832 -2.2898 1.0309 0.7805 22611TIP3 OH238731 10.488 4.403 14.079 -0.6111 0.4538 0.0413 22611TIP3 H138732 10.506 4.497 14.078 0.5853 0.2991 2.0077 22611TIP3 H238733 10.561 4.365 14.127 -2.4294 -1.1425 1.7418 22612TIP3 OH238734 2.995 4.857 4.059 -0.6110 -0.2336 -0.2586 22612TIP3 H138735 2.989 4.906 4.141 0.0131 -1.8320 0.7849 22612TIP3 H238736 2.909 4.868 4.018 -0.3011 2.1973 -0.3942 22613TIP3 OH238737 7.970 1.248 3.070 0.1429 -0.7197 -0.3626 22613TIP3 H138738 7.887 1.290 3.045 -0.0401 -1.0648 -0.3388 22613TIP3 H238739 7.995 1.294 3.150 -0.5020 -1.2186 0.1442 22614TIP3 OH238740 7.953 2.373 2.566 -0.0092 -0.0707 0.0622 22614TIP3 H138741 7.867 2.388 2.603 -0.2911 -1.9285 0.2672 22614TIP3 H238742 7.978 2.286 2.598 2.1692 0.6208 0.4442 22615TIP3 OH238743 8.975 11.435 0.210 -0.5856 0.0455 0.4816 22615TIP3 H138744 8.980 11.348 0.250 0.0213 -0.1862 -0.0814 22615TIP3 H238745 8.972 11.496 0.285 -0.6151 -0.4368 0.8763 22616TIP3 OH238746 11.307 6.444 5.059 0.1026 0.0076 0.3471 22616TIP3 H138747 11.313 6.458 4.964 -0.6931 0.1124 0.3046 22616TIP3 H238748 11.248 6.513 5.089 -2.5269 -2.1067 0.3855 22617TIP3 OH238749 5.936 1.976 10.510 0.1231 0.2794 -0.4685 22617TIP3 H138750 5.852 1.979 10.465 0.6538 -0.0447 -1.5107 22617TIP3 H238751 5.914 1.994 10.602 -1.3575 -1.6755 -0.3611 22618TIP3 OH238752 6.855 0.485 4.381 0.1889 -0.0124 0.2671 22618TIP3 H138753 6.849 0.559 4.441 0.5828 1.0737 -0.9979 22618TIP3 H238754 6.887 0.522 4.299 2.7460 -1.9205 0.2442 22619TIP3 OH238755 3.880 9.294 6.563 0.1158 -0.7786 -0.3536 22619TIP3 H138756 3.816 9.235 6.603 -0.9603 0.3323 -0.3799 22619TIP3 H238757 3.953 9.237 6.538 0.1008 -1.7430 1.6614 22620TIP3 OH238758 1.059 5.649 12.501 0.4403 0.2440 0.1714 22620TIP3 H138759 1.049 5.728 12.554 -0.1261 -0.2912 0.8836 22620TIP3 H238760 1.019 5.671 12.417 0.7524 0.8808 0.1815 22621TIP3 OH238761 2.689 7.154 12.852 0.7692 -0.3206 0.3334 22621TIP3 H138762 2.765 7.174 12.798 1.0617 -0.1117 0.8199 22621TIP3 H238763 2.723 7.152 12.942 -0.1252 1.5421 0.7576 22622TIP3 OH238764 10.965 2.764 1.884 -0.7393 -1.0202 -0.3483 22622TIP3 H138765 10.895 2.767 1.949 -1.0619 -4.6901 -0.3711 22622TIP3 H238766 11.032 2.707 1.923 1.9493 1.5830 -0.7280 22623TIP3 OH238767 0.706 9.217 11.969 -0.8630 0.3871 -0.4085 22623TIP3 H138768 0.728 9.254 12.054 0.5706 -1.0157 -0.1234 22623TIP3 H238769 0.613 9.193 11.977 -1.4010 2.4015 -0.0902 22624TIP3 OH238770 4.749 4.762 4.961 -0.0825 0.8501 -0.1384 22624TIP3 H138771 4.734 4.799 4.874 0.3114 -1.6912 -1.3652 22624TIP3 H238772 4.831 4.802 4.991 -0.8516 2.6881 -0.3320 22625TIP3 OH238773 8.693 7.289 2.181 -0.3520 0.2030 -0.3775 22625TIP3 H138774 8.740 7.211 2.210 0.1352 1.2885 2.0170 22625TIP3 H238775 8.762 7.353 2.164 -0.7093 0.0143 -2.9388 22626TIP3 OH238776 7.206 5.839 13.747 0.1846 0.7238 0.5782 22626TIP3 H138777 7.197 5.848 13.842 1.6021 1.0628 0.7064 22626TIP3 H238778 7.300 5.835 13.733 0.0826 2.5914 -0.9879 22627TIP3 OH238779 7.926 5.975 1.375 -0.0086 -0.1469 0.8439 22627TIP3 H138780 7.904 5.904 1.434 -1.4904 0.1306 0.6501 22627TIP3 H238781 8.005 6.014 1.412 1.5290 -2.5730 0.3338 22628TIP3 OH238782 0.328 6.403 12.392 0.2434 0.3194 0.4946 22628TIP3 H138783 0.404 6.358 12.429 1.8574 1.2038 -1.5176 22628TIP3 H238784 0.311 6.475 12.453 1.3438 0.3928 0.7365 22629TIP3 OH238785 10.202 6.125 11.689 0.1050 -0.3724 0.6178 22629TIP3 H138786 10.237 6.170 11.612 -0.9671 0.7543 0.7660 22629TIP3 H238787 10.115 6.162 11.702 -0.5705 -2.0300 1.1606 22630TIP3 OH238788 6.586 10.073 15.086 -0.1893 -0.3597 0.3210 22630TIP3 H138789 6.503 10.091 15.129 0.2674 0.6869 0.7856 22630TIP3 H238790 6.626 10.003 15.138 1.1317 2.0225 2.7138 22631TIP3 OH238791 4.291 7.361 3.814 -0.5056 0.1915 -0.0678 22631TIP3 H138792 4.356 7.350 3.884 0.8781 1.1463 -1.1461 22631TIP3 H238793 4.327 7.431 3.759 -1.0685 -1.1462 -2.2418 22632TIP3 OH238794 7.630 3.127 0.858 -0.1863 -0.4088 0.1278 22632TIP3 H138795 7.654 3.069 0.931 -0.7344 -0.0318 0.6233 22632TIP3 H238796 7.559 3.080 0.813 0.6126 -0.9574 -0.5926 22633TIP3 OH238797 11.450 7.772 0.044 0.3580 0.1104 -0.0652 22633TIP3 H138798 11.467 7.687 0.003 0.3435 0.0329 0.0884 22633TIP3 H238799 11.372 7.805 15.460 -1.9776 -1.6289 2.3411 22634TIP3 OH238800 4.253 9.810 12.519 0.5353 0.6726 -0.3240 22634TIP3 H138801 4.214 9.727 12.491 -2.5173 2.1344 -0.8886 22634TIP3 H238802 4.282 9.794 12.609 1.8117 -1.4910 -1.0726 22635TIP3 OH238803 2.818 2.599 12.499 0.2309 0.1112 -0.3528 22635TIP3 H138804 2.911 2.580 12.514 0.5265 -1.1094 -3.1145 22635TIP3 H238805 2.818 2.667 12.432 -0.9483 1.3060 0.7812 22636TIP3 OH238806 1.014 5.737 11.923 0.3609 -1.0292 -0.3466 22636TIP3 H138807 0.984 5.716 11.835 -0.0885 -0.3629 -0.3561 22636TIP3 H238808 1.086 5.799 11.910 -1.0240 0.6778 -0.2071 22637TIP3 OH238809 11.594 11.889 11.469 -0.2678 -0.3096 -0.6233 22637TIP3 H138810 11.653 11.904 11.394 -0.0147 -1.7337 -0.7334 22637TIP3 H238811 11.622 11.805 11.505 1.8593 1.7819 3.1881 22638TIP3 OH238812 3.487 0.247 4.496 0.0728 -0.2309 0.1739 22638TIP3 H138813 3.538 0.200 4.430 0.3318 -1.0237 0.9263 22638TIP3 H238814 3.416 0.187 4.519 0.0474 -0.0011 0.6971 22639TIP3 OH238815 12.064 1.926 13.999 -1.2300 -0.6209 -0.1402 22639TIP3 H138816 12.058 1.836 14.031 2.0243 -1.3102 -1.1004 22639TIP3 H238817 11.982 1.942 13.953 -2.9755 -2.1140 2.2198 22640TIP3 OH238818 1.406 8.382 0.791 -0.0116 0.1696 -0.3680 22640TIP3 H138819 1.483 8.337 0.826 0.7203 1.5001 -0.2336 22640TIP3 H238820 1.388 8.337 0.708 1.9302 0.9024 -1.2245 22641TIP3 OH238821 4.753 10.811 11.392 0.0330 0.6093 0.4290 22641TIP3 H138822 4.701 10.758 11.452 -1.4657 0.2832 -1.0785 22641TIP3 H238823 4.723 10.785 11.305 1.2965 1.8978 -0.4395 22642TIP3 OH238824 5.800 12.035 12.990 -0.2572 0.8146 -0.1649 22642TIP3 H138825 5.744 12.025 13.066 -0.2380 0.6711 -0.1691 22642TIP3 H238826 5.757 11.983 12.921 0.6198 -0.4960 0.2329 22643TIP3 OH238827 4.626 3.068 1.829 0.1541 0.0692 -0.1922 22643TIP3 H138828 4.567 3.022 1.769 -0.4814 0.9252 -0.2291 22643TIP3 H238829 4.637 3.008 1.903 0.3659 -0.6857 -0.8160 22644TIP3 OH238830 4.453 11.072 4.424 -0.1269 0.7179 0.4314 22644TIP3 H138831 4.433 11.046 4.333 -0.0343 2.0207 0.0213 22644TIP3 H238832 4.527 11.017 4.448 -1.2827 -0.9630 0.3851 22645TIP3 OH238833 11.890 11.048 2.805 -0.0332 0.0136 -0.4484 22645TIP3 H138834 11.849 10.962 2.803 -0.1653 0.0871 -0.9984 22645TIP3 H238835 11.818 11.110 2.798 -0.1541 0.2543 1.9509 22646TIP3 OH238836 8.585 3.956 10.030 0.4037 -0.2774 0.0050 22646TIP3 H138837 8.552 3.994 10.112 1.3939 -0.6761 0.6087 22646TIP3 H238838 8.526 3.990 9.963 0.8597 1.8126 0.5972 22647TIP3 OH238839 11.680 3.939 4.832 0.7707 0.3374 -0.6294 22647TIP3 H138840 11.669 4.033 4.845 -1.1649 -0.0194 0.8652 22647TIP3 H238841 11.721 3.909 4.914 1.0674 -0.1702 -0.9604 22648TIP3 OH238842 6.393 2.001 5.452 0.2952 0.0623 -0.2717 22648TIP3 H138843 6.475 2.049 5.465 0.1211 0.3228 -0.1348 22648TIP3 H238844 6.325 2.065 5.468 0.0622 -0.1234 -0.5169 22649TIP3 OH238845 4.745 2.394 3.061 0.2601 0.1122 -0.2533 22649TIP3 H138846 4.676 2.416 2.999 -0.9375 0.5581 1.1742 22649TIP3 H238847 4.698 2.371 3.141 1.7720 0.5508 0.7957 22650TIP3 OH238848 3.023 1.474 11.347 0.2190 -0.4865 0.9494 22650TIP3 H138849 3.012 1.503 11.437 -0.1244 2.1333 0.1364 22650TIP3 H238850 2.937 1.439 11.322 0.2831 -1.1088 1.5625 22651TIP3 OH238851 0.784 9.807 12.718 0.3329 -0.2449 -0.0736 22651TIP3 H138852 0.741 9.836 12.798 -0.1016 1.8773 -0.9934 22651TIP3 H238853 0.875 9.793 12.743 0.1438 0.0892 0.8477 22652TIP3 OH238854 3.019 6.002 10.006 0.2580 -0.0682 0.2189 22652TIP3 H138855 2.985 5.954 10.082 -0.6463 1.1002 0.5799 22652TIP3 H238856 3.077 6.068 10.043 -0.0849 0.4232 -0.1176 22653TIP3 OH238857 11.144 3.948 10.299 -0.4212 0.3757 0.0037 22653TIP3 H138858 11.147 3.986 10.387 0.6958 0.4688 -0.0633 22653TIP3 H238859 11.219 3.888 10.296 0.0024 0.9288 -1.1306 22654TIP3 OH238860 6.579 1.545 3.380 -0.2503 0.2283 0.8373 22654TIP3 H138861 6.611 1.534 3.470 -1.2256 0.7522 1.2616 22654TIP3 H238862 6.494 1.587 3.390 -2.9083 -4.2935 0.0254 22655TIP3 OH238863 1.010 9.125 13.330 0.6563 0.2799 0.1169 22655TIP3 H138864 0.951 9.166 13.394 -0.0415 0.2664 -0.5045 22655TIP3 H238865 1.063 9.197 13.296 -0.1775 0.5919 -0.5595 22656TIP3 OH238866 9.056 4.043 14.031 0.2822 -0.1747 0.4992 22656TIP3 H138867 9.035 4.049 14.124 0.4772 -1.5795 0.6526 22656TIP3 H238868 9.042 3.951 14.009 1.1575 -0.0591 -0.6266 22657TIP3 OH238869 1.656 9.595 4.963 0.0801 0.2590 0.1651 22657TIP3 H138870 1.563 9.611 4.946 0.1946 0.2204 -0.5299 22657TIP3 H238871 1.666 9.500 4.955 -0.0596 0.1198 1.5026 22658TIP3 OH238872 5.443 1.644 0.723 -0.4635 -0.3147 -0.0499 22658TIP3 H138873 5.525 1.676 0.686 0.3446 -0.7047 1.3552 22658TIP3 H238874 5.387 1.722 0.726 0.6283 0.4746 1.0475 22659TIP3 OH238875 2.507 4.237 13.533 0.5047 -0.0147 -0.4548 22659TIP3 H138876 2.442 4.270 13.596 0.5318 1.7217 -1.2696 22659TIP3 H238877 2.548 4.163 13.578 0.3419 0.9880 1.4950 22660TIP3 OH238878 10.238 3.316 13.920 0.3396 0.8316 -0.3735 22660TIP3 H138879 10.293 3.289 13.846 0.8606 -0.1425 0.3485 22660TIP3 H238880 10.176 3.378 13.882 0.2194 -0.0875 -1.7392 22661TIP3 OH238881 1.212 11.262 14.089 -0.4827 0.3973 0.0930 22661TIP3 H138882 1.202 11.336 14.029 0.9130 1.2745 0.8779 22661TIP3 H238883 1.276 11.205 14.047 -0.5076 0.3395 0.1320 22662TIP3 OH238884 10.719 1.991 10.006 0.0720 -0.0166 -0.0335 22662TIP3 H138885 10.754 1.980 9.918 -0.9031 1.3193 -0.6250 22662TIP3 H238886 10.646 1.930 10.011 0.1947 -0.1697 -0.1028 22663TIP3 OH238887 0.659 0.914 3.501 -0.4530 0.1010 -0.0794 22663TIP3 H138888 0.657 0.859 3.422 -1.0771 0.7750 -0.5576 22663TIP3 H238889 0.716 0.987 3.477 1.1761 -0.7970 0.8993 22664TIP3 OH238890 3.331 3.551 13.091 0.3328 0.7394 -0.5063 22664TIP3 H138891 3.260 3.612 13.110 1.5284 1.6093 1.6010 22664TIP3 H238892 3.290 3.479 13.043 -1.7375 1.7104 -0.2845 22665TIP3 OH238893 7.228 4.077 2.381 -0.3638 -0.3234 0.1761 22665TIP3 H138894 7.196 4.097 2.469 -0.6049 0.3673 -0.0576 22665TIP3 H238895 7.183 3.996 2.357 0.7580 -1.3060 1.2203 22666TIP3 OH238896 2.675 2.651 11.275 -0.2855 -0.3051 -0.2371 22666TIP3 H138897 2.620 2.682 11.347 -1.0699 -2.2188 0.0757 22666TIP3 H238898 2.709 2.567 11.306 0.1247 -0.7233 -1.7267 22667TIP3 OH238899 0.685 5.545 5.253 -0.2241 0.0710 -0.2253 22667TIP3 H138900 0.598 5.543 5.292 0.2605 -0.3575 0.8812 22667TIP3 H238901 0.674 5.506 5.167 -1.3021 0.9219 -0.4899 22668TIP3 OH238902 4.385 10.590 9.289 -0.4099 -0.1561 -0.1474 22668TIP3 H138903 4.370 10.599 9.195 -2.9866 1.3362 0.2865 22668TIP3 H238904 4.428 10.672 9.314 2.0243 -1.3436 -0.2471 22669TIP3 OH238905 3.177 11.347 15.136 0.0708 0.8113 -0.2289 22669TIP3 H138906 3.145 11.404 15.205 1.7161 2.0974 -0.4541 22669TIP3 H238907 3.271 11.338 15.154 0.3184 0.2521 -1.6345 22670TIP3 OH238908 7.131 11.865 4.245 -0.3208 -0.0457 0.0899 22670TIP3 H138909 7.085 11.917 4.311 0.4785 0.7133 0.0754 22670TIP3 H238910 7.122 11.916 4.164 -1.2358 -0.9342 -0.3807 22671TIP3 OH238911 9.134 7.637 14.242 -0.0460 0.4352 0.4199 22671TIP3 H138912 9.147 7.658 14.335 -1.0864 3.1491 0.0243 22671TIP3 H238913 9.222 7.614 14.211 0.3315 -0.4804 2.0256 22672TIP3 OH238914 2.205 9.278 14.852 0.5682 -0.2795 -0.5945 22672TIP3 H138915 2.272 9.308 14.914 -0.5963 0.2807 0.4322 22672TIP3 H238916 2.169 9.199 14.892 -0.3205 0.1891 -0.4506 22673TIP3 OH238917 4.464 8.712 10.368 0.8390 0.3838 -0.3137 22673TIP3 H138918 4.456 8.777 10.438 1.8528 0.7662 -0.5428 22673TIP3 H238919 4.524 8.752 10.305 0.4279 -0.2236 -1.0998 22674TIP3 OH238920 1.386 10.528 10.711 -0.1966 0.3718 -0.6818 22674TIP3 H138921 1.371 10.462 10.643 1.0261 -0.7228 0.0491 22674TIP3 H238922 1.466 10.573 10.683 0.6405 -0.4690 0.2664 22675TIP3 OH238923 8.295 4.046 10.909 0.3313 0.0980 -0.6005 22675TIP3 H138924 8.278 4.140 10.909 -0.5780 0.0220 2.0269 22675TIP3 H238925 8.240 4.012 10.980 2.8925 -1.9503 0.5399 22676TIP3 OH238926 3.080 11.766 4.750 -0.2022 -0.3657 0.1079 22676TIP3 H138927 3.024 11.843 4.761 -1.3208 -0.9615 -1.1109 22676TIP3 H238928 3.062 11.713 4.828 -1.3170 -0.5107 -0.2204 22677TIP3 OH238929 10.467 7.002 15.048 0.5202 0.1609 -0.4407 22677TIP3 H138930 10.474 7.088 15.090 0.9503 -0.3528 0.5848 22677TIP3 H238931 10.389 6.962 15.086 2.5069 -1.4945 2.2369 22678TIP3 OH238932 11.193 2.971 9.446 -0.1264 0.0038 -0.0515 22678TIP3 H138933 11.224 2.884 9.422 -0.3274 0.5254 -2.4872 22678TIP3 H238934 11.268 3.012 9.488 -1.0555 -2.4180 4.6624 22679TIP3 OH238935 5.415 9.725 13.261 -0.5914 0.0670 0.4284 22679TIP3 H138936 5.439 9.790 13.327 0.0872 0.5172 -0.2528 22679TIP3 H238937 5.336 9.684 13.296 -1.3239 1.5871 0.6461 22680TIP3 OH238938 5.798 6.473 13.272 0.0886 -0.3122 -0.2704 22680TIP3 H138939 5.726 6.490 13.211 -1.6331 -3.4502 0.6795 22680TIP3 H238940 5.812 6.379 13.267 1.4076 -0.3752 2.5584 22681TIP3 OH238941 4.680 10.266 11.572 0.1933 0.1594 -0.2427 22681TIP3 H138942 4.682 10.362 11.576 1.9923 0.1522 -0.3259 22681TIP3 H238943 4.755 10.238 11.623 -0.6785 -1.2604 0.3289 22682TIP3 OH238944 0.672 9.655 2.113 0.3857 0.5694 0.6329 22682TIP3 H138945 0.612 9.714 2.067 1.3719 1.3995 0.3761 22682TIP3 H238946 0.712 9.709 2.181 0.7913 0.0122 0.8469 22683TIP3 OH238947 1.747 6.541 12.390 0.0521 -0.0234 0.6833 22683TIP3 H138948 1.806 6.525 12.317 -1.1037 -0.8142 -0.1038 22683TIP3 H238949 1.805 6.570 12.461 1.1754 0.9149 -0.5596 22684TIP3 OH238950 0.990 7.712 15.357 0.1230 0.1693 -0.2763 22684TIP3 H138951 1.062 7.692 15.416 0.2372 0.2203 -0.3983 22684TIP3 H238952 1.027 7.773 15.293 -0.1254 0.4912 -0.1168 22685TIP3 OH238953 3.218 8.257 11.631 -0.0314 0.4246 -0.2500 22685TIP3 H138954 3.278 8.183 11.640 0.5256 1.1157 3.4445 22685TIP3 H238955 3.275 8.334 11.625 -0.4832 0.8836 0.9038 22686TIP3 OH238956 1.809 9.155 10.118 -0.1985 0.1515 0.2513 22686TIP3 H138957 1.868 9.082 10.101 0.8196 1.1942 -0.9353 22686TIP3 H238958 1.747 9.122 10.184 1.1943 -1.2342 0.9180 22687TIP3 OH238959 3.955 11.623 3.442 -0.3484 -0.6819 -0.0304 22687TIP3 H138960 3.990 11.667 3.364 1.9577 0.7130 1.6892 22687TIP3 H238961 3.879 11.676 3.466 -0.3516 -0.4038 -0.6205 22688TIP3 OH238962 3.885 11.599 1.627 0.2494 -0.3601 0.4048 22688TIP3 H138963 3.877 11.650 1.547 -1.2871 0.2441 0.8996 22688TIP3 H238964 3.803 11.550 1.633 1.1755 -1.9552 0.5970 22689TIP3 OH238965 0.708 9.867 12.293 -0.1210 0.6696 -0.0396 22689TIP3 H138966 0.706 9.927 12.368 1.3456 0.3765 0.2714 22689TIP3 H238967 0.624 9.821 12.297 0.2498 0.0464 1.9767 22690TIP3 OH238968 2.825 0.469 13.893 -0.3741 0.0691 -0.2864 22690TIP3 H138969 2.851 0.454 13.802 2.4494 -1.2907 0.6321 22690TIP3 H238970 2.883 0.539 13.924 0.0111 -0.7690 0.9738 22691TIP3 OH238971 8.651 4.401 12.397 -0.1899 -0.4245 0.7891 22691TIP3 H138972 8.673 4.319 12.352 -0.9644 -0.7396 0.9686 22691TIP3 H238973 8.563 4.422 12.367 1.0756 1.9606 -1.5674 22692TIP3 OH238974 10.405 4.815 3.939 0.2898 0.3356 0.5807 22692TIP3 H138975 10.337 4.879 3.919 -0.1276 -0.7247 -1.8210 22692TIP3 H238976 10.360 4.730 3.936 1.5891 -0.3669 -0.8262 22693TIP3 OH238977 8.274 8.999 5.428 -0.0361 0.1489 -0.2305 22693TIP3 H138978 8.191 9.031 5.392 0.5224 2.0115 0.0662 22693TIP3 H238979 8.336 9.008 5.356 0.1474 -0.2868 -0.1322 22694TIP3 OH238980 1.630 0.221 12.110 0.0360 -0.5886 -0.2673 22694TIP3 H138981 1.712 0.180 12.138 0.3559 0.1891 -0.0413 22694TIP3 H238982 1.567 0.148 12.105 1.0123 -1.3860 -1.5616 22695TIP3 OH238983 11.534 5.530 4.298 0.3852 0.3191 -0.2866 22695TIP3 H138984 11.452 5.542 4.249 0.5733 1.4749 -0.3418 22695TIP3 H238985 11.513 5.465 4.365 -0.7216 0.9771 0.0277 22696TIP3 OH238986 7.861 8.573 10.997 -0.1173 -0.4184 0.1115 22696TIP3 H138987 7.882 8.497 11.052 0.3293 0.3605 1.0454 22696TIP3 H238988 7.944 8.597 10.957 0.1879 0.7317 1.3364 22697TIP3 OH238989 2.249 8.721 4.705 0.0614 -1.0202 0.0324 22697TIP3 H138990 2.240 8.672 4.787 -0.4399 -1.7186 -0.4299 22697TIP3 H238991 2.334 8.694 4.670 -0.1624 -1.4805 -0.1636 22698TIP3 OH238992 4.808 5.439 4.816 0.0362 0.4005 -0.2349 22698TIP3 H138993 4.722 5.417 4.780 0.1193 0.1391 -0.2779 22698TIP3 H238994 4.862 5.362 4.798 -0.1346 -0.0696 1.1332 22699TIP3 OH238995 9.074 0.265 5.120 -0.7891 -0.0712 -0.3585 22699TIP3 H138996 9.080 0.203 5.193 -1.4124 -0.3003 -0.4929 22699TIP3 H238997 9.082 0.351 5.160 0.8600 -0.2489 -0.2560 22700TIP3 OH238998 2.743 9.331 2.176 -0.5790 -0.2527 0.7438 22700TIP3 H138999 2.693 9.295 2.103 -2.1168 -0.4931 1.8873 22700TIP3 H239000 2.835 9.321 2.149 -1.0194 -2.8670 0.0039 22701TIP3 OH239001 1.099 1.697 3.287 0.3607 -0.2056 0.1461 22701TIP3 H139002 1.047 1.761 3.335 0.9948 0.1867 0.3235 22701TIP3 H239003 1.038 1.661 3.222 0.2212 1.2228 -0.5704 22702TIP3 OH239004 8.251 10.539 0.014 -0.5186 0.6323 0.3552 22702TIP3 H139005 8.317 10.592 15.430 0.1134 -2.2814 -2.5543 22702TIP3 H239006 8.234 10.586 0.096 3.2277 2.8763 0.0786 22703TIP3 OH239007 3.451 2.208 1.973 -0.0080 0.1841 0.2093 22703TIP3 H139008 3.434 2.141 2.039 -0.0312 -0.2893 -0.2704 22703TIP3 H239009 3.373 2.263 1.972 -0.2114 -0.1076 0.2242 22704TIP3 OH239010 11.341 9.602 14.850 0.6284 -0.7828 -0.1626 22704TIP3 H139011 11.270 9.616 14.913 1.2146 -3.0465 1.1092 22704TIP3 H239012 11.344 9.683 14.800 -1.8817 -0.0455 0.6980 22705TIP3 OH239013 9.488 2.642 1.263 0.1035 0.1057 -0.3219 22705TIP3 H139014 9.534 2.719 1.231 -0.6751 0.9818 0.5968 22705TIP3 H239015 9.483 2.584 1.187 1.0272 0.7892 -0.9273 22706TIP3 OH239016 9.829 0.254 12.698 -0.4379 0.1401 0.3616 22706TIP3 H139017 9.765 0.195 12.656 -1.3810 1.3918 -0.0371 22706TIP3 H239018 9.834 0.224 12.788 -1.9442 0.2717 0.5123 22707TIP3 OH239019 7.692 8.537 14.991 -0.2745 0.1615 0.0886 22707TIP3 H139020 7.600 8.514 14.985 -0.5065 -0.3445 3.4772 22707TIP3 H239021 7.694 8.630 15.012 0.1054 0.5262 -1.4452 22708TIP3 OH239022 0.381 3.407 6.037 -0.4022 -0.2218 -0.3458 22708TIP3 H139023 0.354 3.406 6.129 -1.6304 -0.8026 -0.6878 22708TIP3 H239024 0.320 3.468 5.995 -1.0891 -1.4173 -1.1169 22709TIP3 OH239025 8.806 9.829 10.667 0.4257 0.4649 0.4325 22709TIP3 H139026 8.746 9.887 10.620 -0.0152 -1.3655 -1.4233 22709TIP3 H239027 8.829 9.877 10.746 -0.8024 2.6531 -0.4513 22710TIP3 OH239028 11.688 11.243 13.218 -0.1435 0.1552 0.3824 22710TIP3 H139029 11.740 11.227 13.296 0.2200 1.2899 0.3872 22710TIP3 H239030 11.747 11.222 13.145 -0.3522 -0.5102 0.3956 22711TIP3 OH239031 4.131 8.584 11.465 0.3245 0.4475 0.3184 22711TIP3 H139032 4.158 8.577 11.373 -1.3957 0.7863 -0.2463 22711TIP3 H239033 4.108 8.495 11.490 0.5079 0.4042 0.3329 22712TIP3 OH239034 4.248 3.646 13.190 -0.2650 -0.4192 -0.0212 22712TIP3 H139035 4.166 3.598 13.183 -0.0601 -0.6722 -0.8815 22712TIP3 H239036 4.287 3.616 13.272 -2.2389 1.6805 1.8204 22713TIP3 OH239037 11.501 6.075 9.606 0.2626 -0.4860 0.1230 22713TIP3 H139038 11.431 6.118 9.655 0.2157 0.3187 -0.6295 22713TIP3 H239039 11.581 6.118 9.636 0.1466 0.6928 -1.1849 22714TIP3 OH239040 7.143 12.114 1.661 -0.1177 0.0521 0.2783 22714TIP3 H139041 7.065 0.021 1.707 -0.9589 -0.4911 -0.7257 22714TIP3 H239042 7.126 12.021 1.645 1.3409 -0.4096 1.2225 22715TIP3 OH239043 6.748 3.176 1.916 0.3639 0.0105 -0.4851 22715TIP3 H139044 6.737 3.259 1.961 0.2489 -0.7996 1.0518 22715TIP3 H239045 6.813 3.194 1.848 -0.0285 1.4606 -0.5149 22716TIP3 OH239046 9.298 5.675 0.168 0.1062 0.2410 0.1933 22716TIP3 H139047 9.217 5.711 0.131 0.1151 -3.0120 -3.6674 22716TIP3 H239048 9.271 5.597 0.215 0.8322 -0.0061 0.2175 22717TIP3 OH239049 9.143 2.146 1.181 0.2911 0.0395 0.7344 22717TIP3 H139050 9.176 2.225 1.224 1.7095 -0.7473 1.1372 22717TIP3 H239051 9.065 2.176 1.133 0.0736 1.4203 1.8831 22718TIP3 OH239052 11.812 2.653 4.909 -0.6958 0.0383 0.6263 22718TIP3 H139053 11.908 2.648 4.908 -0.3852 3.6267 1.0192 22718TIP3 H239054 11.790 2.709 4.835 -2.8063 -2.5380 -0.9046 22719TIP3 OH239055 4.539 8.987 11.399 0.0365 -0.4017 0.1506 22719TIP3 H139056 4.619 9.010 11.353 -1.5730 -0.3094 -2.8560 22719TIP3 H239057 4.495 9.071 11.413 -0.6890 -0.6462 -0.5821 22720TIP3 OH239058 9.590 8.238 10.270 -0.1144 0.1851 -0.2229 22720TIP3 H139059 9.558 8.167 10.325 -0.9017 0.5680 -0.1666 22720TIP3 H239060 9.566 8.211 10.181 -0.4547 0.4034 -0.1967 22721TIP3 OH239061 4.635 5.913 10.681 -0.5733 -0.0186 -0.3448 22721TIP3 H139062 4.589 5.958 10.753 -0.3206 -1.3280 0.6729 22721TIP3 H239063 4.674 5.836 10.722 0.5120 -0.2241 -1.6842 22722TIP3 OH239064 4.372 4.324 13.536 0.4676 0.2927 -0.6627 22722TIP3 H139065 4.289 4.347 13.579 0.9685 -1.2380 1.2743 22722TIP3 H239066 4.431 4.395 13.562 0.0368 0.8843 -1.2522 22723TIP3 OH239067 4.701 4.440 0.882 0.1772 -0.0259 -0.4160 22723TIP3 H139068 4.794 4.452 0.897 -0.2434 0.7796 1.9712 22723TIP3 H239069 4.695 4.358 0.832 2.1309 -0.0740 -0.6478 22724TIP3 OH239070 2.169 3.597 11.614 0.4044 -0.1316 0.4294 22724TIP3 H139071 2.230 3.529 11.586 0.9051 0.9833 -1.3366 22724TIP3 H239072 2.217 3.679 11.604 -2.0412 1.0805 -3.5241 22725TIP3 OH239073 4.008 5.899 12.456 0.1978 -0.2873 -0.4841 22725TIP3 H139074 3.971 5.936 12.536 0.9548 -0.5968 0.0273 22725TIP3 H239075 4.078 5.841 12.486 0.1197 -0.8612 -1.3479 22726TIP3 OH239076 10.771 10.188 11.658 0.5590 0.0378 -0.1558 22726TIP3 H139077 10.815 10.235 11.586 0.2900 -0.4311 -0.6332 22726TIP3 H239078 10.785 10.244 11.734 -0.7615 1.5290 -0.9324 22727TIP3 OH239079 4.375 8.391 11.244 -0.0254 -0.0713 -0.0744 22727TIP3 H139080 4.458 8.421 11.206 0.0452 1.0952 0.9259 22727TIP3 H239081 4.394 8.384 11.338 -0.8072 -0.7115 0.0427 22728TIP3 OH239082 10.510 0.156 2.493 0.6777 0.0583 -0.4439 22728TIP3 H139083 10.474 0.208 2.420 0.6522 -0.6554 -0.9507 22728TIP3 H239084 10.503 0.214 2.569 0.0088 0.5498 -0.8615 22729TIP3 OH239085 1.384 8.690 11.215 -0.4628 -0.4235 0.2750 22729TIP3 H139086 1.333 8.770 11.201 -0.3006 -0.1190 1.3569 22729TIP3 H239087 1.454 8.716 11.275 0.9522 -0.8485 -1.0988 22730TIP3 OH239088 5.000 5.726 0.629 -0.0435 0.5970 -0.1623 22730TIP3 H139089 4.986 5.767 0.715 1.7070 0.5867 0.1723 22730TIP3 H239090 5.020 5.799 0.571 0.5407 0.4683 -0.1372 22731TIP3 OH239091 3.050 9.645 5.925 -0.1085 0.2214 -0.6595 22731TIP3 H139092 3.112 9.581 5.889 0.0455 -0.8922 1.4088 22731TIP3 H239093 3.104 9.720 5.950 0.1395 -0.0044 -0.5108 22732TIP3 OH239094 0.716 10.814 13.178 0.6436 -0.1523 0.2474 22732TIP3 H139095 0.731 10.833 13.270 -1.9622 0.1244 0.7043 22732TIP3 H239096 0.681 10.896 13.142 -0.5320 -0.8935 -0.3885 22733TIP3 OH239097 0.109 8.965 14.665 -0.1564 -0.5335 -0.3282 22733TIP3 H139098 0.046 8.906 14.625 -0.7726 -1.4872 1.8914 22733TIP3 H239099 0.056 9.029 14.712 0.5211 -0.4737 0.3817 22734TIP3 OH239100 9.164 8.309 11.788 0.0337 0.0421 0.1452 22734TIP3 H139101 9.154 8.217 11.811 -2.4796 0.2467 0.0988 22734TIP3 H239102 9.084 8.351 11.819 1.4974 2.4291 1.0300 22735TIP3 OH239103 3.662 1.582 8.851 -0.1455 0.9508 -0.4433 22735TIP3 H139104 3.755 1.583 8.826 -0.0340 -0.6123 -0.2263 22735TIP3 H239105 3.634 1.492 8.834 -0.8796 0.6328 2.1241 22736TIP3 OH239106 11.078 9.681 3.974 0.2922 -0.6194 -0.5285 22736TIP3 H139107 11.067 9.671 3.880 -0.8402 -3.3644 -0.2082 22736TIP3 H239108 10.991 9.665 4.010 0.4051 1.7211 0.9608 22737TIP3 OH239109 0.632 3.196 2.220 -0.0735 0.3683 0.0133 22737TIP3 H139110 0.595 3.265 2.274 2.0557 0.2171 1.8208 22737TIP3 H239111 0.722 3.186 2.252 0.1257 -2.3064 -1.0688 22738TIP3 OH239112 0.077 10.482 3.501 0.1188 -0.4074 0.4874 22738TIP3 H139113 0.078 10.427 3.423 -2.6666 -0.3814 0.3024 22738TIP3 H239114 12.108 10.487 3.525 0.7466 0.6967 3.0236 22739TIP3 OH239115 1.761 5.434 14.996 0.4611 -0.0073 -0.7908 22739TIP3 H139116 1.851 5.467 14.997 0.1606 0.8492 0.7799 22739TIP3 H239117 1.709 5.508 14.963 -0.2452 1.3658 2.9600 22740TIP3 OH239118 9.080 7.154 15.313 0.1598 -0.1118 -0.2195 22740TIP3 H139119 9.019 7.209 15.362 -1.1684 -2.1588 0.5601 22740TIP3 H239120 9.036 7.069 15.306 2.3532 -1.2883 -0.8056 22741TIP3 OH239121 12.010 1.553 1.896 -0.4926 -0.5303 0.1578 22741TIP3 H139122 11.993 1.459 1.900 1.7336 -0.9465 0.7716 22741TIP3 H239123 11.924 1.591 1.875 -1.4273 -2.6728 -0.2149 22742TIP3 OH239124 1.725 6.332 10.011 0.4668 -0.4189 0.1857 22742TIP3 H139125 1.718 6.263 10.077 1.7148 -0.4500 0.3165 22742TIP3 H239126 1.820 6.340 9.995 0.5945 2.7261 1.7474 22743TIP3 OH239127 2.528 0.090 13.166 0.4175 -0.0122 -0.2809 22743TIP3 H139128 2.505 0.065 13.256 1.3466 1.3464 0.3676 22743TIP3 H239129 2.486 0.175 13.153 1.0176 0.2185 -0.7926 22744TIP3 OH239130 9.712 8.438 12.656 0.0121 0.5934 0.0642 22744TIP3 H139131 9.789 8.430 12.599 -0.7253 0.5574 -0.9611 22744TIP3 H239132 9.721 8.368 12.720 0.5452 0.2317 -0.4013 22745TIP3 OH239133 1.547 8.807 12.924 0.2620 -0.2082 -0.0763 22745TIP3 H139134 1.620 8.841 12.872 -0.3924 0.0744 -0.8363 22745TIP3 H239135 1.525 8.879 12.984 0.8227 -0.4232 0.3963 22746TIP3 OH239136 5.204 4.417 5.565 -0.2073 -0.0091 -0.2280 22746TIP3 H139137 5.257 4.361 5.508 0.4957 0.1886 0.2132 22746TIP3 H239138 5.133 4.449 5.509 0.2421 -0.1421 -0.8839 22747TIP3 OH239139 11.290 7.532 1.089 0.2879 -0.5778 0.2854 22747TIP3 H139140 11.225 7.549 1.021 0.8884 0.3819 -0.0617 22747TIP3 H239141 11.352 7.472 1.048 1.5540 1.2670 -0.6130 22748TIP3 OH239142 6.146 0.683 5.023 0.2396 -0.1421 0.1741 22748TIP3 H139143 6.233 0.661 5.057 0.2547 -0.6039 -0.1453 22748TIP3 H239144 6.153 0.668 4.929 -0.5835 -1.5681 0.3160 22749TIP3 OH239145 7.719 3.787 2.800 -0.1542 -0.3485 0.1379 22749TIP3 H139146 7.743 3.781 2.892 -1.1920 0.6902 0.5019 22749TIP3 H239147 7.753 3.871 2.772 2.3713 -1.6812 -1.1721 22750TIP3 OH239148 5.307 10.256 1.243 -0.0660 0.7564 0.0386 22750TIP3 H139149 5.282 10.215 1.160 -2.2973 -0.2551 1.1294 22750TIP3 H239150 5.289 10.190 1.309 0.9355 1.8043 1.4274 22751TIP3 OH239151 5.433 1.954 14.674 0.5835 0.3144 0.1834 22751TIP3 H139152 5.486 1.883 14.636 -2.4129 -1.5733 -0.8306 22751TIP3 H239153 5.371 1.977 14.605 1.3744 3.9638 0.5304 22752TIP3 OH239154 0.032 8.541 15.193 0.0758 -0.1707 0.1512 22752TIP3 H139155 12.077 8.575 15.151 -1.4686 0.1807 3.0566 22752TIP3 H239156 0.093 8.615 15.192 0.0249 -0.1161 -1.1902 22753TIP3 OH239157 10.952 0.832 13.289 0.4211 -0.3652 -0.1803 22753TIP3 H139158 10.859 0.852 13.285 0.4994 -0.1943 -1.5650 22753TIP3 H239159 10.995 0.918 13.281 0.7070 -0.6498 -2.1705 22754TIP3 OH239160 2.940 2.703 11.168 -0.1343 0.2655 -0.7320 22754TIP3 H139161 2.929 2.797 11.178 0.4723 0.3344 -0.7141 22754TIP3 H239162 2.888 2.665 11.239 0.2493 0.6088 -0.2708 22755TIP3 OH239163 2.750 3.233 3.199 0.0657 0.4295 -0.1069 22755TIP3 H139164 2.698 3.313 3.194 0.3312 0.6857 1.0384 22755TIP3 H239165 2.702 3.177 3.260 0.7027 0.3409 0.3197 22756TIP3 OH239166 11.093 11.957 2.949 -0.0932 -0.5270 0.5252 22756TIP3 H139167 11.003 11.925 2.952 0.0211 -0.8986 0.1332 22756TIP3 H239168 11.105 12.001 3.033 -1.2154 1.1714 -0.1678 22757TIP3 OH239169 11.358 11.206 14.073 -0.1560 -0.5322 0.1140 22757TIP3 H139170 11.296 11.194 14.145 -1.4617 0.5842 -0.7968 22757TIP3 H239171 11.340 11.294 14.039 1.7707 -0.2550 -0.3427 22758TIP3 OH239172 10.588 8.074 12.227 -0.2738 -0.1800 0.0986 22758TIP3 H139173 10.575 7.987 12.188 -1.2825 1.2891 -3.2471 22758TIP3 H239174 10.638 8.122 12.162 0.1514 1.8254 1.8035 22759TIP3 OH239175 3.904 3.919 3.801 -0.5983 0.3442 -0.9312 22759TIP3 H139176 3.886 3.902 3.708 0.5567 -0.8293 -0.9745 22759TIP3 H239177 3.971 3.854 3.824 -0.9798 0.5219 0.7673 22760TIP3 OH239178 8.711 1.073 13.712 -0.0142 -0.1166 0.3389 22760TIP3 H139179 8.807 1.074 13.713 0.0093 1.6707 0.4985 22760TIP3 H239180 8.686 1.146 13.769 -1.3685 1.5610 -2.2107 22761TIP3 OH239181 8.675 9.629 10.479 0.3319 0.0936 0.3850 22761TIP3 H139182 8.751 9.651 10.533 0.7141 -0.8566 0.2457 22761TIP3 H239183 8.658 9.709 10.429 -0.2335 1.1099 2.1181 22762TIP3 OH239184 7.894 7.994 0.277 -0.1598 0.1316 0.4895 22762TIP3 H139185 7.837 7.974 0.203 0.9821 0.1219 -0.4268 22762TIP3 H239186 7.874 8.084 0.300 -1.5655 -0.3251 1.1553 22763TIP3 OH239187 9.679 10.666 9.780 -0.2458 0.7004 -0.4758 22763TIP3 H139188 9.673 10.735 9.714 0.8571 0.3420 -0.9773 22763TIP3 H239189 9.687 10.585 9.730 0.1073 0.3756 0.0980 22764TIP3 OH239190 4.329 1.427 4.342 -0.1134 0.0867 -0.6535 22764TIP3 H139191 4.252 1.481 4.359 -0.3388 0.1965 -1.9779 22764TIP3 H239192 4.294 1.346 4.305 0.4584 0.6819 -2.6017 22765TIP3 OH239193 7.760 2.362 1.014 -0.7917 0.1460 -0.0966 22765TIP3 H139194 7.820 2.408 1.073 0.3270 -0.3534 -0.8288 22765TIP3 H239195 7.816 2.306 0.960 -1.9723 -0.8315 -0.3595 22766TIP3 OH239196 9.860 11.984 9.609 -0.0706 0.0481 0.3862 22766TIP3 H139197 9.810 11.971 9.529 -0.7302 -2.2568 1.0946 22766TIP3 H239198 9.951 11.985 9.580 -0.3539 2.6517 -0.7223 22767TIP3 OH239199 2.722 10.698 14.248 0.3310 -0.2383 0.0022 22767TIP3 H139200 2.752 10.763 14.184 -0.1823 -0.1176 -0.1214 22767TIP3 H239201 2.630 10.722 14.265 0.0890 -1.0345 -0.1690 22768TIP3 OH239202 2.411 2.485 4.468 0.4853 0.3083 -0.6607 22768TIP3 H139203 2.434 2.523 4.553 -0.4126 0.8960 -0.6694 22768TIP3 H239204 2.449 2.544 4.403 -2.0544 2.0629 -0.7001 22769TIP3 OH239205 1.782 8.234 0.455 -0.0513 0.1180 -0.0873 22769TIP3 H139206 1.722 8.260 0.385 1.9051 1.6411 -1.3041 22769TIP3 H239207 1.752 8.146 0.481 -1.7933 0.1635 -1.7076 22770TIP3 OH239208 2.528 3.603 4.904 0.6334 -0.4783 0.0685 22770TIP3 H139209 2.467 3.551 4.851 3.1506 -1.6552 -1.8951 22770TIP3 H239210 2.550 3.546 4.978 -0.5027 -0.0848 0.7353 22771TIP3 OH239211 5.922 9.945 9.927 0.4678 0.1034 -0.3415 22771TIP3 H139212 5.847 9.986 9.884 -0.0935 -0.0960 0.4206 22771TIP3 H239213 5.948 10.007 9.995 -0.0955 -0.5745 0.5130 22772TIP3 OH239214 1.698 2.773 13.964 -0.3586 -0.2568 0.5067 22772TIP3 H139215 1.621 2.828 13.950 1.1410 2.4411 2.2084 22772TIP3 H239216 1.757 2.796 13.892 1.1732 2.2410 2.3956 22773TIP3 OH239217 11.980 9.781 10.943 0.0577 0.2304 -0.1753 22773TIP3 H139218 11.964 9.858 10.997 -0.2000 -0.1908 0.3508 22773TIP3 H239219 12.037 9.813 10.873 -0.6140 1.0547 -0.3599 22774TIP3 OH239220 7.700 2.545 12.746 0.3129 0.6564 -0.0277 22774TIP3 H139221 7.787 2.554 12.708 1.0831 3.7322 2.0993 22774TIP3 H239222 7.679 2.632 12.778 -4.4783 0.5981 -2.1560 22775TIP3 OH239223 4.224 7.696 15.063 0.0612 0.2038 -0.2528 22775TIP3 H139224 4.282 7.625 15.036 -0.3301 -0.8157 1.4580 22775TIP3 H239225 4.147 7.687 15.006 -0.6659 -1.7731 0.9501 22776TIP3 OH239226 3.776 10.855 11.566 0.7042 0.0346 -0.4560 22776TIP3 H139227 3.813 10.781 11.615 0.4100 -0.3028 -0.7382 22776TIP3 H239228 3.702 10.817 11.518 -1.3530 1.0469 1.6532 22777TIP3 OH239229 9.943 3.135 11.853 -0.4881 0.6975 -0.1754 22777TIP3 H139230 9.851 3.111 11.854 0.0723 -1.7845 2.5077 22777TIP3 H239231 9.990 3.053 11.838 1.3265 1.6965 -0.2892 22778TIP3 OH239232 2.838 3.684 11.928 -0.4137 -0.0530 0.0349 22778TIP3 H139233 2.776 3.728 11.985 0.2613 1.3580 -0.2927 22778TIP3 H239234 2.865 3.750 11.864 3.2390 0.1764 1.5815 22779TIP3 OH239235 8.323 10.933 10.110 -0.2741 -0.3433 0.5702 22779TIP3 H139236 8.282 10.936 10.197 0.2561 1.9102 0.7984 22779TIP3 H239237 8.251 10.911 10.051 -1.2523 0.7742 1.2907 22780TIP3 OH239238 4.116 3.411 4.307 0.4614 -0.1469 0.2916 22780TIP3 H139239 4.202 3.372 4.289 1.3698 1.9597 -0.2416 22780TIP3 H239240 4.060 3.376 4.238 1.7393 0.9308 -1.3847 22781TIP3 OH239241 8.904 11.668 4.457 0.0086 0.4329 -0.0202 22781TIP3 H139242 8.912 11.760 4.482 -3.0140 0.4444 1.2997 22781TIP3 H239243 8.893 11.670 4.362 -0.5272 1.4686 0.0538 22782TIP3 OH239244 7.654 9.493 13.679 0.2441 -1.1195 0.0536 22782TIP3 H139245 7.706 9.432 13.731 -0.8942 -3.7853 -1.7290 22782TIP3 H239246 7.564 9.475 13.704 -0.0656 1.6253 1.2281 22783TIP3 OH239247 6.024 5.240 14.381 -0.4569 -0.2111 0.1074 22783TIP3 H139248 6.047 5.289 14.302 0.4149 0.4598 0.7603 22783TIP3 H239249 6.053 5.151 14.364 -0.9794 -0.2523 -0.6254 22784TIP3 OH239250 3.045 0.341 13.751 0.3219 0.3961 0.1029 22784TIP3 H139251 3.114 0.392 13.794 0.9926 0.5993 -1.1548 22784TIP3 H239252 3.002 0.293 13.822 0.7723 1.4310 1.0958 22785TIP3 OH239253 10.355 1.325 12.919 -0.2741 0.1249 0.5923 22785TIP3 H139254 10.273 1.311 12.872 0.2117 -0.4192 -0.1275 22785TIP3 H239255 10.329 1.356 13.005 -1.2549 -0.5522 0.5596 22786TIP3 OH239256 5.937 2.990 13.760 0.1152 -0.2771 0.3672 22786TIP3 H139257 5.928 3.085 13.747 0.8570 -0.2964 -0.3828 22786TIP3 H239258 5.850 2.955 13.740 0.2880 0.0782 -1.1714 22787TIP3 OH239259 12.058 8.814 6.189 -0.0512 -0.0571 0.7556 22787TIP3 H139260 12.013 8.803 6.105 0.8047 2.2957 -0.0640 22787TIP3 H239261 11.994 8.860 6.244 -0.0312 -0.1851 0.8868 22788TIP3 OH239262 8.465 5.040 11.520 -0.2488 -0.5653 0.4835 22788TIP3 H139263 8.504 4.963 11.479 -2.9789 -1.4082 -0.7612 22788TIP3 H239264 8.437 5.095 11.447 -1.4852 -0.0916 1.2787 22789TIP3 OH239265 5.348 9.740 0.226 -0.0874 -0.3808 0.0660 22789TIP3 H139266 5.354 9.647 0.246 1.5033 -0.1362 0.8913 22789TIP3 H239267 5.436 9.774 0.244 -0.2025 0.9961 -1.7106 22790TIP3 OH239268 3.006 11.006 11.697 0.2602 -0.0329 0.1087 22790TIP3 H139269 3.094 10.973 11.718 1.0614 2.1793 0.4299 22790TIP3 H239270 2.965 11.020 11.782 0.5149 1.2495 0.0319 22791TIP3 OH239271 7.445 10.713 1.888 0.1086 0.4341 -0.7240 22791TIP3 H139272 7.395 10.634 1.869 -1.6856 1.6565 -1.3026 22791TIP3 H239273 7.533 10.681 1.909 -0.8652 -1.7748 0.2661 22792TIP3 OH239274 1.333 4.822 10.786 -0.0910 0.6980 0.4384 22792TIP3 H139275 1.389 4.892 10.751 0.0608 -0.2158 -1.2454 22792TIP3 H239276 1.250 4.865 10.805 -1.2662 0.8095 -3.9680 22793TIP3 OH239277 1.318 1.983 15.188 -0.8445 -0.0031 -0.1564 22793TIP3 H139278 1.325 2.077 15.200 1.6995 -0.2477 0.8606 22793TIP3 H239279 1.381 1.946 15.250 -0.6870 -2.2876 -1.5624 22794TIP3 OH239280 11.548 4.749 2.724 -0.2556 -0.3997 -0.1159 22794TIP3 H139281 11.598 4.823 2.756 0.1568 -1.2190 1.2215 22794TIP3 H239282 11.475 4.740 2.786 0.6665 -2.1374 0.8217 22795TIP3 OH239283 5.249 6.867 12.820 0.3892 -0.1127 -0.3204 22795TIP3 H139284 5.222 6.824 12.901 2.5495 -0.6781 0.1796 22795TIP3 H239285 5.273 6.956 12.848 -1.1943 0.4957 -0.8136 22796TIP3 OH239286 7.714 3.951 4.245 -0.3901 0.0561 0.1435 22796TIP3 H139287 7.726 4.009 4.170 0.3999 -0.0461 0.1872 22796TIP3 H239288 7.755 3.997 4.318 1.6370 -1.2037 -0.1280 22797TIP3 OH239289 3.095 8.126 5.888 0.5522 0.4099 0.0079 22797TIP3 H139290 3.000 8.122 5.876 0.2756 1.8036 1.4720 22797TIP3 H239291 3.110 8.094 5.977 1.0153 3.6485 1.2176 22798TIP3 OH239292 12.086 8.586 0.868 0.3158 -0.1108 -0.0520 22798TIP3 H139293 0.021 8.510 0.869 1.4087 0.7200 0.4914 22798TIP3 H239294 12.025 8.570 0.940 0.7502 -0.3133 0.2752 22799TIP3 OH239295 10.837 8.452 13.918 0.2739 -0.1754 0.2334 22799TIP3 H139296 10.920 8.499 13.902 1.3783 -2.2622 -0.5088 22799TIP3 H239297 10.801 8.436 13.831 -2.0215 2.4005 0.5645 22800TIP3 OH239298 1.848 6.492 11.800 0.7986 0.2003 0.2704 22800TIP3 H139299 1.805 6.418 11.843 2.0720 -1.1608 -0.6749 22800TIP3 H239300 1.777 6.538 11.754 -0.1161 -0.0187 1.4097 22801TIP3 OH239301 5.102 4.630 15.054 0.8057 0.1035 -0.2653 22801TIP3 H139302 5.137 4.559 15.002 -1.8505 -0.1113 -1.9683 22801TIP3 H239303 5.113 4.708 15.000 0.1410 0.2910 -0.1409 22802TIP3 OH239304 9.885 10.964 10.088 0.3439 -0.8180 0.3615 22802TIP3 H139305 9.797 10.981 10.121 0.9380 1.4792 0.9482 22802TIP3 H239306 9.880 10.875 10.051 -2.3834 -0.4879 -0.2905 22803TIP3 OH239307 5.620 12.114 3.222 0.4159 0.0406 -0.0300 22803TIP3 H139308 5.656 12.025 3.218 1.0489 0.2577 0.5845 22803TIP3 H239309 5.695 0.045 3.245 0.1662 0.8259 -1.0094 22804TIP3 OH239310 8.409 4.776 4.352 0.5169 0.2663 0.2848 22804TIP3 H139311 8.321 4.789 4.385 0.3844 -0.5925 0.2864 22804TIP3 H239312 8.450 4.716 4.414 1.7656 2.1688 1.3861 22805TIP3 OH239313 8.178 6.925 10.828 -0.0180 -0.4097 -0.1794 22805TIP3 H139314 8.104 6.976 10.794 -1.1082 -1.0517 1.1505 22805TIP3 H239315 8.185 6.851 10.768 0.9602 0.7435 -1.5630 22806TIP3 OH239316 2.061 6.258 5.460 0.0642 -0.3930 0.3673 22806TIP3 H139317 2.044 6.336 5.407 1.3480 -0.7615 -0.6367 22806TIP3 H239318 1.975 6.232 5.493 -0.5302 0.8220 -0.1626 22807TIP3 OH239319 5.640 4.736 0.464 -0.5482 0.5601 0.1333 22807TIP3 H139320 5.688 4.659 0.434 -2.0296 -0.7712 1.0368 22807TIP3 H239321 5.562 4.738 0.408 -1.3059 0.4376 1.1632 22808TIP3 OH239322 7.551 5.317 13.854 0.3012 0.1538 -0.3049 22808TIP3 H139323 7.491 5.383 13.822 0.8204 0.6422 -0.2800 22808TIP3 H239324 7.633 5.364 13.871 0.9075 -0.6184 -0.9793 22809TIP3 OH239325 3.796 3.123 3.983 0.0528 -0.3028 0.3465 22809TIP3 H139326 3.782 3.032 3.954 0.3846 0.5833 -3.0521 22809TIP3 H239327 3.718 3.145 4.033 -0.7208 -1.9945 -0.0520 22810TIP3 OH239328 2.653 11.228 5.548 0.1671 -0.3227 -0.6759 22810TIP3 H139329 2.602 11.149 5.532 -0.3447 -0.1932 0.2173 22810TIP3 H239330 2.607 11.297 5.499 0.2042 -0.4451 -0.8817 22811TIP3 OH239331 9.142 8.742 11.360 -0.1493 -0.3609 -0.2315 22811TIP3 H139332 9.225 8.744 11.408 0.1100 -1.9054 -0.5421 22811TIP3 H239333 9.158 8.792 11.280 0.2782 -0.1223 0.0013 22812TIP3 OH239334 5.083 11.987 11.118 -0.6094 0.4423 -0.2016 22812TIP3 H139335 5.115 11.897 11.109 -0.6632 -0.0214 3.0913 22812TIP3 H239336 5.161 12.041 11.107 -0.2648 -0.1024 -0.4958 22813TIP3 OH239337 10.188 9.227 5.473 0.2248 -0.0975 0.4068 22813TIP3 H139338 10.108 9.181 5.499 -0.1040 0.1943 -0.0579 22813TIP3 H239339 10.246 9.221 5.549 -0.1683 -0.4825 0.6763 22814TIP3 OH239340 1.927 6.255 5.958 -0.1534 -0.0858 0.0878 22814TIP3 H139341 1.875 6.318 5.907 -0.6722 2.4490 3.4196 22814TIP3 H239342 2.016 6.289 5.955 -0.1868 0.0830 0.8208 22815TIP3 OH239343 11.407 2.820 4.546 -0.3130 0.0713 0.0299 22815TIP3 H139344 11.358 2.899 4.571 -1.2359 -0.5424 0.2248 22815TIP3 H239345 11.365 2.791 4.465 0.3906 0.0854 -0.3479 22816TIP3 OH239346 9.418 9.790 14.497 0.0853 0.4849 0.1925 22816TIP3 H139347 9.471 9.726 14.450 -2.0381 -1.2246 -0.0450 22816TIP3 H239348 9.413 9.756 14.586 0.2229 1.1717 0.4668 22817TIP3 OH239349 2.421 8.569 0.733 0.5403 0.2314 -0.2409 22817TIP3 H139350 2.354 8.594 0.797 -0.6985 -1.1228 -0.9535 22817TIP3 H239351 2.420 8.639 0.668 -0.0402 0.3392 -0.1233 22818TIP3 OH239352 5.307 11.992 10.198 -0.3805 -0.1130 -0.2703 22818TIP3 H139353 5.283 12.019 10.287 -0.5337 1.2511 -0.7049 22818TIP3 H239354 5.226 12.001 10.148 0.2354 1.4483 -1.0488 22819TIP3 OH239355 2.265 7.636 4.622 0.2318 0.3059 0.4971 22819TIP3 H139356 2.327 7.577 4.665 0.5339 0.6407 0.5204 22819TIP3 H239357 2.304 7.723 4.630 0.0894 0.4329 -0.0790 22820TIP3 OH239358 4.075 1.233 10.558 -0.0782 0.2517 0.3425 22820TIP3 H139359 4.069 1.141 10.531 1.5160 0.0891 0.4788 22820TIP3 H239360 4.121 1.276 10.485 -0.0612 0.7702 0.6580 22821TIP3 OH239361 0.426 8.420 14.777 -0.1893 -0.0298 0.2901 22821TIP3 H139362 0.422 8.479 14.701 1.1172 1.1188 1.0523 22821TIP3 H239363 0.436 8.479 14.852 0.1541 -1.2050 1.1976 22822TIP3 OH239364 5.324 10.443 14.625 0.0327 0.0069 -0.4245 22822TIP3 H139365 5.290 10.421 14.712 0.2743 -0.6188 -0.4819 22822TIP3 H239366 5.246 10.444 14.568 0.0707 -1.2435 -0.5217 22823TIP3 OH239367 7.240 2.495 13.173 0.5947 -0.2998 -0.3777 22823TIP3 H139368 7.201 2.503 13.087 -1.1697 -1.0080 0.3148 22823TIP3 H239369 7.225 2.580 13.215 0.5353 -0.3009 -0.3982 22824TIP3 OH239370 11.192 8.725 15.206 -0.1709 -0.0158 -0.2389 22824TIP3 H139371 11.188 8.811 15.249 1.1348 0.6574 -1.3628 22824TIP3 H239372 11.270 8.684 15.243 -0.1751 -0.2646 -0.5046 22825TIP3 OH239373 0.157 10.503 15.067 -0.2475 0.1206 -0.0044 22825TIP3 H139374 0.098 10.475 15.137 1.5688 1.3847 2.1724 22825TIP3 H239375 0.237 10.453 15.082 0.1396 0.3110 -1.2941 22826TIP3 OH239376 6.852 9.798 12.323 -0.3134 0.9006 -0.1028 22826TIP3 H139377 6.833 9.707 12.300 0.1648 1.0117 -1.0090 22826TIP3 H239378 6.773 9.846 12.300 -0.0031 0.9406 -1.1455 22827TIP3 OH239379 6.568 11.306 2.235 0.3223 -0.3375 0.5524 22827TIP3 H139380 6.596 11.221 2.267 0.5873 -0.5092 -0.1227 22827TIP3 H239381 6.619 11.369 2.286 -0.1874 -0.5572 1.3562 22828TIP3 OH239382 6.536 10.225 1.786 -0.0936 0.1581 0.4030 22828TIP3 H139383 6.469 10.293 1.786 -0.9015 -0.6087 0.1479 22828TIP3 H239384 6.619 10.272 1.785 -0.6372 1.1410 -1.1111 22829TIP3 OH239385 5.568 2.466 15.434 -0.2591 0.6524 0.3031 22829TIP3 H139386 5.516 2.542 15.407 0.9492 1.1947 -0.6257 22829TIP3 H239387 5.647 2.504 0.013 0.8913 -0.0471 -1.1750 22830TIP3 OH239388 0.436 5.238 3.398 1.0278 -0.5097 0.1591 22830TIP3 H139389 0.440 5.325 3.438 1.6321 0.0164 -0.9632 22830TIP3 H239390 0.346 5.210 3.410 0.6027 0.6389 -0.1649 22831TIP3 OH239391 4.242 8.668 10.955 -0.6398 -0.0012 -0.3366 22831TIP3 H139392 4.328 8.702 10.931 -0.0026 0.5175 2.2843 22831TIP3 H239393 4.202 8.640 10.873 1.2156 1.6229 -1.8740 22832TIP3 OH239394 1.688 6.186 12.976 -0.5441 0.3639 0.2100 22832TIP3 H139395 1.764 6.184 13.035 -0.6504 0.4142 0.3483 22832TIP3 H239396 1.657 6.277 12.981 1.2208 1.2060 -2.1792 22833TIP3 OH239397 5.252 4.615 4.280 0.2690 0.3193 -0.2898 22833TIP3 H139398 5.316 4.650 4.219 0.8554 -0.9341 -0.4274 22833TIP3 H239399 5.246 4.680 4.349 -1.1920 2.3026 -2.1470 22834TIP3 OH239400 5.573 11.369 0.253 -0.3506 -0.3107 -0.6213 22834TIP3 H139401 5.487 11.337 0.227 -0.3397 0.5298 -1.7652 22834TIP3 H239402 5.611 11.405 0.173 -0.5481 2.9736 0.6061 22835TIP3 OH239403 7.312 6.112 12.933 -0.1346 0.3257 0.0845 22835TIP3 H139404 7.390 6.057 12.948 0.7964 1.7255 0.5023 22835TIP3 H239405 7.246 6.050 12.902 0.8170 -1.0730 0.7311 22836TIP3 OH239406 3.629 11.005 10.221 0.4053 0.0132 0.1123 22836TIP3 H139407 3.692 11.073 10.246 1.4014 -0.6443 -0.5835 22836TIP3 H239408 3.682 10.927 10.205 -0.5023 -0.3588 -1.2163 22837TIP3 OH239409 8.605 6.630 11.389 0.1948 0.8456 -0.0540 22837TIP3 H139410 8.558 6.565 11.441 1.0013 0.8796 0.7461 22837TIP3 H239411 8.539 6.665 11.329 -0.4411 -0.1306 0.0470 22838TIP3 OH239412 3.484 8.289 0.783 0.2133 0.3725 0.3715 22838TIP3 H139413 3.540 8.229 0.734 0.0831 0.9995 -0.5741 22838TIP3 H239414 3.413 8.310 0.723 0.5261 1.8802 0.4883 22839TIP3 OH239415 8.720 10.362 12.204 0.0703 0.1578 -0.7241 22839TIP3 H139416 8.792 10.420 12.228 0.7585 -0.7632 -0.5100 22839TIP3 H239417 8.744 10.331 12.116 1.4382 -2.3864 0.4643 22840TIP3 OH239418 6.798 10.950 14.926 0.9346 0.0458 0.5015 22840TIP3 H139419 6.777 11.029 14.877 1.0862 -0.1275 0.1500 22840TIP3 H239420 6.888 10.964 14.957 1.1361 -0.1920 0.0269 22841TIP3 OH239421 0.341 11.320 1.003 -0.6349 -0.3314 -0.6468 22841TIP3 H139422 0.389 11.239 1.019 1.2141 0.5943 -1.1245 22841TIP3 H239423 0.260 11.311 1.051 -0.1687 -2.1866 -0.1506 22842TIP3 OH239424 4.912 5.951 13.274 0.6129 -0.2249 -0.6287 22842TIP3 H139425 4.993 5.903 13.262 -0.0469 -1.5171 -0.1227 22842TIP3 H239426 4.929 6.008 13.349 1.8369 1.3820 -2.0465 22843TIP3 OH239427 2.145 3.487 12.939 0.3653 0.6309 -0.0047 22843TIP3 H139428 2.218 3.544 12.917 0.6900 0.0723 -0.3961 22843TIP3 H239429 2.153 3.413 12.879 -0.4934 0.5423 -0.0236 22844TIP3 OH239430 11.135 10.873 3.360 0.0528 -0.2627 0.0995 22844TIP3 H139431 11.225 10.905 3.368 -0.3738 1.2838 -0.8894 22844TIP3 H239432 11.117 10.830 3.443 1.1325 0.9164 0.9761 22845TIP3 OH239433 0.592 0.963 9.788 0.1590 -0.0396 0.0512 22845TIP3 H139434 0.613 0.946 9.696 -1.1003 1.3706 -0.5475 22845TIP3 H239435 0.666 0.928 9.837 0.8125 -0.9094 -1.4905 22846TIP3 OH239436 2.729 10.302 14.114 0.1293 -0.2381 -0.3409 22846TIP3 H139437 2.644 10.326 14.151 0.2718 -0.3423 0.0566 22846TIP3 H239438 2.773 10.386 14.100 0.4007 -0.2352 0.5096 22847TIP3 OH239439 11.778 11.817 4.669 0.3468 -0.5196 -0.4467 22847TIP3 H139440 11.760 11.901 4.627 1.7793 0.4498 0.7743 22847TIP3 H239441 11.826 11.768 4.602 1.3319 0.4516 -0.4920 22848TIP3 OH239442 6.842 9.745 3.862 -0.2472 0.4308 -0.1824 22848TIP3 H139443 6.887 9.819 3.822 1.9963 -0.2324 0.9627 22848TIP3 H239444 6.806 9.696 3.788 0.3200 1.3540 -1.0967 22849TIP3 OH239445 11.503 8.405 0.233 0.0302 -0.2811 0.2504 22849TIP3 H139446 11.595 8.410 0.260 -0.4286 -0.3213 1.9862 22849TIP3 H239447 11.491 8.479 0.173 0.7280 0.9731 1.5857 22850TIP3 OH239448 10.846 6.761 14.331 -0.8020 0.1683 -0.0392 22850TIP3 H139449 10.902 6.726 14.400 -1.9581 -0.3885 0.6597 22850TIP3 H239450 10.780 6.812 14.378 -0.5089 1.3582 -0.8849 22851TIP3 OH239451 4.317 7.589 10.071 0.1837 0.2121 -0.4283 22851TIP3 H139452 4.283 7.675 10.047 -0.8245 0.1157 0.6153 22851TIP3 H239453 4.384 7.571 10.004 -1.8829 0.3223 -2.6610 22852TIP3 OH239454 4.870 8.350 10.319 -0.3455 -0.4067 -0.1109 22852TIP3 H139455 4.894 8.289 10.249 -0.7050 0.7088 -1.2488 22852TIP3 H239456 4.932 8.423 10.308 -0.6869 -0.0272 0.4695 22853TIP3 OH239457 2.561 9.421 11.485 0.6201 0.0395 -0.5927 22853TIP3 H139458 2.587 9.369 11.560 0.0188 0.1376 -0.3062 22853TIP3 H239459 2.616 9.391 11.413 0.9813 -0.2702 -0.1830 22854TIP3 OH239460 3.447 2.775 13.159 0.1138 -0.1948 -0.0609 22854TIP3 H139461 3.477 2.689 13.128 0.5119 -0.1580 0.2101 22854TIP3 H239462 3.405 2.757 13.243 1.1666 0.0050 0.5270 22855TIP3 OH239463 2.344 1.745 3.453 -0.3637 -0.0682 -0.1157 22855TIP3 H139464 2.304 1.689 3.386 -0.7101 0.6956 -0.5678 22855TIP3 H239465 2.376 1.821 3.404 -0.9082 0.6514 0.6192 22856TIP3 OH239466 4.728 9.708 12.024 0.0055 -0.0277 0.7411 22856TIP3 H139467 4.636 9.728 12.007 0.0621 0.2741 0.7814 22856TIP3 H239468 4.726 9.649 12.099 -0.1696 -0.2342 0.5738 22857TIP3 OH239469 3.970 10.537 2.541 0.3142 0.1582 0.5410 22857TIP3 H139470 3.946 10.598 2.611 -1.8471 0.2269 -0.1610 22857TIP3 H239471 3.961 10.450 2.580 1.1856 0.2381 0.9235 22858TIP3 OH239472 2.438 8.233 2.378 -0.5764 0.0547 0.0855 22858TIP3 H139473 2.421 8.164 2.442 -0.3743 -0.0908 -0.0168 22858TIP3 H239474 2.446 8.187 2.294 -0.1730 0.1748 0.0584 22859TIP3 OH239475 4.526 3.654 2.685 -0.3324 -0.5758 -0.0071 22859TIP3 H139476 4.542 3.653 2.590 3.1088 -1.3171 0.4216 22859TIP3 H239477 4.502 3.563 2.706 0.8841 -0.9123 0.0226 22860TIP3 OH239478 6.695 7.459 14.333 0.0718 -0.2216 0.7437 22860TIP3 H139479 6.684 7.483 14.425 2.2812 0.5449 0.8738 22860TIP3 H239480 6.766 7.396 14.333 -0.0122 -0.3391 -0.4366 22861TIP3 OH239481 2.543 2.177 4.686 -0.6095 -0.0129 -0.3538 22861TIP3 H139482 2.610 2.109 4.690 0.3839 0.9995 1.0344 22861TIP3 H239483 2.532 2.194 4.593 2.2283 0.8662 -0.6197 22862TIP3 OH239484 0.919 5.371 9.705 -0.0280 -0.2508 -0.1087 22862TIP3 H139485 1.001 5.373 9.754 0.3352 -0.7553 -0.6758 22862TIP3 H239486 0.885 5.460 9.710 1.0653 0.2176 -0.7023 22863TIP3 OH239487 5.403 10.514 13.593 0.5367 -0.1040 0.3165 22863TIP3 H139488 5.334 10.455 13.623 0.6895 -0.4624 -0.0277 22863TIP3 H239489 5.480 10.490 13.645 0.1355 1.0349 1.4928 22864TIP3 OH239490 8.874 4.600 2.762 0.2427 -0.4696 1.0022 22864TIP3 H139491 8.791 4.598 2.810 -0.4389 2.4772 0.1420 22864TIP3 H239492 8.866 4.528 2.698 -2.0617 0.2661 0.3523 22865TIP3 OH239493 0.538 8.721 1.972 0.2188 -0.3108 0.0946 22865TIP3 H139494 0.502 8.651 1.918 -1.5814 0.1522 0.6151 22865TIP3 H239495 0.604 8.678 2.026 -0.7883 -1.6041 0.3510 22866TIP3 OH239496 1.501 11.094 3.593 0.1500 0.5087 0.5140 22866TIP3 H139497 1.549 11.018 3.558 2.8164 1.3759 1.9765 22866TIP3 H239498 1.468 11.139 3.516 0.5557 -0.8694 -0.5089 22867TIP3 OH239499 7.159 7.101 4.699 0.2132 0.2376 -0.0714 22867TIP3 H139500 7.159 7.196 4.710 -1.7388 0.1084 1.6232 22867TIP3 H239501 7.200 7.067 4.779 0.9820 -0.3476 -0.7033 22868TIP3 OH239502 0.153 1.933 1.691 0.0184 -0.2796 -0.2242 22868TIP3 H139503 0.168 1.846 1.655 -1.9978 -0.2547 -1.2855 22868TIP3 H239504 0.082 1.921 1.754 1.9769 0.0829 2.1748 22869TIP3 OH239505 8.771 2.183 12.848 -0.2899 -0.0472 0.3195 22869TIP3 H139506 8.695 2.228 12.884 0.8548 1.1869 1.2577 22869TIP3 H239507 8.772 2.098 12.892 -1.2459 -0.1744 0.1137 22870TIP3 OH239508 2.199 2.646 12.485 -0.6346 0.9377 0.0158 22870TIP3 H139509 2.169 2.628 12.396 0.4511 -0.2998 -0.1175 22870TIP3 H239510 2.154 2.581 12.539 1.0239 -0.3263 -0.0642 22871TIP3 OH239511 1.215 11.439 11.169 0.3535 -0.2706 0.0577 22871TIP3 H139512 1.279 11.505 11.195 1.8462 -1.3021 -0.7840 22871TIP3 H239513 1.215 11.442 11.073 0.1538 -1.2105 0.0148 22872TIP3 OH239514 9.738 11.556 11.986 0.0754 0.4579 0.3725 22872TIP3 H139515 9.806 11.612 11.948 0.2447 0.0359 0.0425 22872TIP3 H239516 9.680 11.536 11.912 -1.2558 2.0092 0.9466 22873TIP3 OH239517 7.836 9.398 10.713 0.3265 0.3617 -0.1788 22873TIP3 H139518 7.894 9.383 10.788 0.6807 -1.5245 -0.7843 22873TIP3 H239519 7.894 9.431 10.644 -0.1192 2.8546 0.5201 22874TIP3 OH239520 5.048 9.705 10.386 0.7151 0.2575 -0.3056 22874TIP3 H139521 5.074 9.731 10.474 1.8132 -1.0617 -0.1965 22874TIP3 H239522 5.130 9.699 10.337 0.5271 -2.2692 -0.4567 22875TIP3 OH239523 5.420 9.314 11.860 -0.0038 -0.3441 0.1050 22875TIP3 H139524 5.413 9.241 11.799 -0.1698 0.1144 -0.4286 22875TIP3 H239525 5.362 9.381 11.825 2.2435 1.1581 -1.0249 22876TIP3 OH239526 0.097 10.970 9.612 0.0261 -0.1467 0.4619 22876TIP3 H139527 0.187 10.948 9.636 0.6419 0.2428 -1.3288 22876TIP3 H239528 0.066 10.892 9.565 0.3205 0.6287 -1.0874 22877TIP3 OH239529 5.670 1.117 0.000 0.0186 0.3934 0.0248 22877TIP3 H139530 5.588 1.114 15.412 -0.1024 0.9111 0.1838 22877TIP3 H239531 5.738 1.104 15.395 -0.2222 -1.2356 0.0548 22878TIP3 OH239532 9.217 2.980 10.081 -0.6139 0.0949 0.1971 22878TIP3 H139533 9.209 3.055 10.141 -0.6693 -0.1303 0.4754 22878TIP3 H239534 9.126 2.955 10.063 -0.5900 -0.5698 0.9501 22879TIP3 OH239535 11.731 9.925 3.331 -0.5557 -0.7606 0.5140 22879TIP3 H139536 11.688 10.008 3.312 -0.7659 -0.8492 0.6119 22879TIP3 H239537 11.748 9.886 3.245 -1.7484 -1.2837 0.4982 22880TIP3 OH239538 11.125 4.095 10.544 0.0562 -0.6418 0.3739 22880TIP3 H139539 11.172 4.163 10.592 0.6639 -0.5916 -0.2701 22880TIP3 H239540 11.034 4.125 10.542 0.0314 -0.6262 1.4420 22881TIP3 OH239541 9.756 11.698 2.805 0.0737 0.5671 -0.2390 22881TIP3 H139542 9.738 11.605 2.811 -0.9489 0.8054 0.7332 22881TIP3 H239543 9.718 11.725 2.721 0.8435 0.0338 -0.7773 22882TIP3 OH239544 7.373 3.362 12.483 0.0104 0.3529 -0.2982 22882TIP3 H139545 7.408 3.308 12.555 -0.2481 -0.5600 -0.8423 22882TIP3 H239546 7.450 3.387 12.432 0.1034 0.2519 -0.2069 22883TIP3 OH239547 8.963 2.943 11.660 -0.3854 0.1193 -0.1924 22883TIP3 H139548 8.905 2.910 11.728 -2.0544 2.6847 -0.2352 22883TIP3 H239549 9.043 2.970 11.707 -0.9277 0.4927 0.5315 22884TIP3 OH239550 8.410 5.570 13.364 0.5698 -0.7042 0.4087 22884TIP3 H139551 8.411 5.474 13.362 0.5670 -0.7093 0.7371 22884TIP3 H239552 8.502 5.595 13.362 0.5573 -0.6985 -0.5173 22885TIP3 OH239553 1.538 7.995 1.345 -0.5711 0.0033 0.2231 22885TIP3 H139554 1.556 7.906 1.312 -0.5404 -0.4117 1.3242 22885TIP3 H239555 1.443 7.996 1.358 -0.9019 0.8838 -1.8464 22886TIP3 OH239556 7.146 2.389 15.364 -0.0813 -0.0190 0.0992 22886TIP3 H139557 7.055 2.388 15.396 -0.0256 -1.4606 0.2669 22886TIP3 H239558 7.199 2.377 15.443 0.2652 0.7282 -0.0106 22887TIP3 OH239559 3.593 0.142 12.518 -0.3868 0.0137 0.2791 22887TIP3 H139560 3.501 0.133 12.544 -0.4532 -1.0847 -0.2940 22887TIP3 H239561 3.642 0.112 12.594 -0.5668 -2.2331 -0.4305 22888TIP3 OH239562 1.119 4.694 14.753 0.4814 -0.2626 0.3371 22888TIP3 H139563 1.177 4.769 14.758 1.9690 -1.4304 1.7821 22888TIP3 H239564 1.041 4.720 14.802 -0.7321 1.6473 -2.3679 22889TIP3 OH239565 11.603 9.426 3.665 0.3242 0.1734 -0.3903 22889TIP3 H139566 11.656 9.482 3.608 0.9023 0.0715 0.0272 22889TIP3 H239567 11.518 9.419 3.621 0.8837 -0.2413 -1.4427 22890TIP3 OH239568 12.073 9.576 4.729 -0.3716 0.4476 0.7231 22890TIP3 H139569 12.107 9.638 4.665 1.2188 -1.2504 -0.1637 22890TIP3 H239570 11.980 9.569 4.708 -0.1952 1.1460 -0.3484 22891TIP3 OH239571 2.992 9.576 2.270 0.3267 -0.0912 -0.0994 22891TIP3 H139572 2.997 9.575 2.175 -0.3946 0.6629 -0.1537 22891TIP3 H239573 2.944 9.497 2.293 0.9494 -0.5360 -0.3323 22892TIP3 OH239574 7.603 8.642 10.934 0.4815 0.4854 -0.1211 22892TIP3 H139575 7.691 8.619 10.964 0.6746 -0.1975 -1.1612 22892TIP3 H239576 7.557 8.559 10.929 0.0292 0.7476 -0.3931 22893TIP3 OH239577 11.032 6.815 0.688 0.0427 -0.1814 0.6269 22893TIP3 H139578 11.043 6.792 0.596 -1.6971 -1.0247 0.5877 22893TIP3 H239579 11.109 6.868 0.709 0.0945 0.6707 -1.4963 22894TIP3 OH239580 9.054 1.959 15.147 -0.4419 -0.6420 -0.4945 22894TIP3 H139581 8.998 1.910 15.207 -0.6516 -0.4062 -0.4942 22894TIP3 H239582 9.076 1.897 15.078 0.5946 -1.2019 0.3219 22895TIP3 OH239583 2.066 0.071 15.388 -0.2484 0.2562 -0.1406 22895TIP3 H139584 2.148 0.116 15.411 -1.3132 1.9209 0.5455 22895TIP3 H239585 2.086 0.028 15.304 1.5484 -0.0562 0.3931 22896TIP3 OH239586 6.053 9.336 2.006 0.1503 0.7540 0.6213 22896TIP3 H139587 6.040 9.323 2.100 -1.7398 0.4561 0.3772 22896TIP3 H239588 6.110 9.264 1.979 -0.2406 0.1546 1.3564 22897TIP3 OH239589 2.101 9.020 9.675 0.4919 -0.3035 -0.2032 22897TIP3 H139590 2.013 9.057 9.669 0.6488 0.0115 -0.6129 22897TIP3 H239591 2.154 9.074 9.616 0.9892 -0.4022 0.1452 22898TIP3 OH239592 3.708 6.973 2.104 0.0606 0.1158 -0.7314 22898TIP3 H139593 3.654 6.954 2.180 -0.1138 0.1677 -0.8423 22898TIP3 H239594 3.692 6.900 2.044 0.1877 0.0816 -0.7249 22899TIP3 OH239595 6.708 11.691 13.983 -0.0670 0.3773 -0.2556 22899TIP3 H139596 6.761 11.700 14.063 2.8945 -1.5060 -1.8363 22899TIP3 H239597 6.772 11.684 13.913 -2.5540 0.8119 -2.7320 22900TIP3 OH239598 4.082 11.543 10.869 -0.0052 -0.3115 -0.0340 22900TIP3 H139599 4.144 11.601 10.825 -0.2336 0.1773 0.2809 22900TIP3 H239600 4.009 11.534 10.808 0.7305 -1.5603 -0.7677 22901TIP3 OH239601 0.585 4.338 13.404 -0.0269 -0.5391 -0.7085 22901TIP3 H139602 0.529 4.275 13.359 -0.4261 -1.6690 1.2644 22901TIP3 H239603 0.565 4.422 13.363 -3.2948 -0.8530 -0.0184 22902TIP3 OH239604 0.093 3.688 1.534 -0.2935 0.5839 -0.1585 22902TIP3 H139605 0.093 3.784 1.536 1.5073 0.6124 2.3318 22902TIP3 H239606 0.184 3.664 1.519 -0.9787 -0.8307 -2.7058 22903TIP3 OH239607 7.173 2.035 3.744 -0.2275 0.4938 0.4015 22903TIP3 H139608 7.112 2.109 3.742 -3.6658 -2.0479 1.1470 22903TIP3 H239609 7.182 2.015 3.838 1.3516 0.4277 0.2618 22904TIP3 OH239610 11.722 9.921 13.059 -0.3538 -0.0705 0.2346 22904TIP3 H139611 11.749 9.848 13.005 -1.5321 0.6260 -1.3755 22904TIP3 H239612 11.701 9.882 13.144 0.7325 -1.3030 -0.0312 22905TIP3 OH239613 0.552 9.216 1.216 -0.3360 0.1250 -0.0692 22905TIP3 H139614 0.616 9.248 1.280 -0.6148 -1.4988 1.0840 22905TIP3 H239615 0.536 9.125 1.242 -2.1564 0.1100 -1.1154 22906TIP3 OH239616 7.384 2.965 3.683 0.4578 0.5696 -0.2878 22906TIP3 H139617 7.323 2.900 3.647 1.2605 -0.0835 -0.5129 22906TIP3 H239618 7.412 3.016 3.607 -1.0304 1.9524 0.0484 22907TIP3 OH239619 3.232 10.595 13.879 -0.1123 0.7396 -0.1652 22907TIP3 H139620 3.206 10.515 13.923 1.9016 0.0669 -0.0794 22907TIP3 H239621 3.190 10.665 13.929 -0.6957 -0.1763 0.6645 22908TIP3 OH239622 1.696 11.630 0.999 0.0536 -0.3313 0.5218 22908TIP3 H139623 1.684 11.721 1.024 0.2863 0.2693 -1.3961 22908TIP3 H239624 1.614 11.587 1.023 -0.2780 0.5162 0.9290 22909TIP3 OH239625 8.313 4.025 1.906 0.2230 -0.2008 0.8194 22909TIP3 H139626 8.407 4.027 1.925 0.1788 -2.0748 1.4014 22909TIP3 H239627 8.271 4.056 1.986 0.3265 1.7402 0.1859 22910TIP3 OH239628 2.099 2.098 5.876 -0.8251 0.2988 -0.1259 22910TIP3 H139629 2.109 2.021 5.932 -0.6946 -0.1554 -0.7598 22910TIP3 H239630 2.012 2.089 5.838 -1.1853 0.9656 0.5310 22911TIP3 OH239631 5.070 1.834 1.113 -0.2637 0.0510 -0.5248 22911TIP3 H139632 5.135 1.763 1.115 0.6238 0.8092 -1.2740 22911TIP3 H239633 5.122 1.913 1.126 -1.1484 0.6247 -0.4369 22912TIP3 OH239634 7.370 9.283 10.680 -0.5350 -0.5879 -0.0227 22912TIP3 H139635 7.365 9.225 10.603 1.1807 0.4852 -1.0137 22912TIP3 H239636 7.279 9.295 10.707 -1.2570 -0.6042 -2.2309 22913TIP3 OH239637 8.385 1.893 13.308 -0.4108 -0.2318 -0.1357 22913TIP3 H139638 8.336 1.950 13.367 -1.1619 0.3512 -1.2986 22913TIP3 H239639 8.321 1.829 13.277 -0.1872 -0.1098 -0.8542 22914TIP3 OH239640 5.991 9.994 3.607 -0.3370 0.3610 0.3899 22914TIP3 H139641 5.966 9.929 3.542 2.8949 1.1527 -1.8455 22914TIP3 H239642 6.019 9.943 3.683 -0.1662 -0.7696 -0.4070 22915TIP3 OH239643 4.477 3.260 1.523 0.4893 0.1961 0.1384 22915TIP3 H139644 4.503 3.234 1.435 0.8723 -2.0192 0.8400 22915TIP3 H239645 4.553 3.241 1.577 -0.5415 -0.7998 1.3058 22916TIP3 OH239646 2.865 9.666 1.050 -0.6544 -0.4295 0.3427 22916TIP3 H139647 2.848 9.749 1.096 0.4215 0.0425 -0.0765 22916TIP3 H239648 2.838 9.599 1.113 -2.2686 0.2285 0.3948 22917TIP3 OH239649 5.908 4.455 14.858 -0.2915 0.2245 -0.3624 22917TIP3 H139650 5.978 4.425 14.917 -2.8671 -2.2548 1.7375 22917TIP3 H239651 5.954 4.503 14.790 3.3485 -0.3828 1.3853 22918TIP3 OH239652 2.776 10.104 11.086 -0.0628 0.3479 0.6593 22918TIP3 H139653 2.791 10.028 11.031 1.9083 -0.8073 2.6609 22918TIP3 H239654 2.769 10.177 11.024 -0.2538 -1.1689 -1.2061 22919TIP3 OH239655 4.350 11.347 14.332 0.1887 -0.0886 0.6815 22919TIP3 H139656 4.383 11.394 14.409 -0.2021 -0.2486 0.9492 22919TIP3 H239657 4.319 11.264 14.367 0.4883 -0.3777 0.2696 22920TIP3 OH239658 11.690 10.876 0.594 -0.2450 0.5919 0.2782 22920TIP3 H139659 11.597 10.897 0.588 -1.0004 -2.3417 0.2189 22920TIP3 H239660 11.704 10.809 0.527 1.9878 1.1015 0.1400 22921TIP3 OH239661 7.873 1.607 3.354 -0.0593 -0.0743 -0.9603 22921TIP3 H139662 7.862 1.542 3.423 -0.3974 0.8070 -0.1701 22921TIP3 H239663 7.785 1.621 3.319 -0.4931 1.9814 0.7709 22922TIP3 OH239664 6.899 7.586 11.001 0.2248 0.0268 -0.2568 22922TIP3 H139665 6.906 7.676 11.033 2.2250 0.1185 -0.8410 22922TIP3 H239666 6.893 7.533 11.080 0.7078 0.5463 0.1351 22923TIP3 OH239667 3.682 10.320 14.821 0.4363 -0.0515 -0.3077 22923TIP3 H139668 3.764 10.362 14.795 -0.4028 0.7026 -1.8591 22923TIP3 H239669 3.694 10.299 14.914 2.5755 -0.4682 -0.6310 22924TIP3 OH239670 5.683 11.707 10.910 0.0419 -0.2440 -0.4021 22924TIP3 H139671 5.654 11.798 10.908 2.4249 0.5803 -1.2172 22924TIP3 H239672 5.615 11.661 10.957 -1.0581 2.0364 0.3721 22925TIP3 OH239673 11.062 7.217 14.605 0.2799 0.1685 0.0087 22925TIP3 H139674 11.009 7.245 14.531 0.8973 1.8707 0.1687 22925TIP3 H239675 11.018 7.138 14.638 -2.8875 2.1622 0.9258 22926TIP3 OH239676 3.736 10.091 13.434 0.3684 -0.2581 0.3249 22926TIP3 H139677 3.678 10.146 13.381 0.1468 -0.5324 0.2815 22926TIP3 H239678 3.803 10.151 13.466 1.7230 -0.4199 -1.9770 22927TIP3 OH239679 7.373 9.059 0.969 0.0198 0.6744 -0.2491 22927TIP3 H139680 7.375 9.092 1.059 2.8296 -2.3723 1.0096 22927TIP3 H239681 7.444 9.105 0.924 1.4156 -0.7444 0.4076 22928TIP3 OH239682 11.883 4.807 14.620 -0.2057 -0.1884 -0.1413 22928TIP3 H139683 11.880 4.725 14.570 -1.2992 -1.0192 1.1898 22928TIP3 H239684 11.908 4.780 14.708 -0.3516 0.9532 0.2628 22929TIP3 OH239685 0.646 5.552 12.242 -0.1965 0.6968 -0.0547 22929TIP3 H139686 0.689 5.619 12.189 3.6235 -0.6933 0.9472 22929TIP3 H239687 0.649 5.586 12.331 3.0937 -1.1265 0.7018 22930TIP3 OH239688 11.002 2.052 10.030 -0.0834 -0.2277 1.0062 22930TIP3 H139689 11.025 1.984 9.966 -0.4041 1.6388 -1.2282 22930TIP3 H239690 10.906 2.059 10.024 0.0520 1.3833 0.0610 22931TIP3 OH239691 8.834 10.408 13.696 -0.0098 -0.0666 0.4693 22931TIP3 H139692 8.806 10.435 13.783 1.2471 0.7873 0.6272 22931TIP3 H239693 8.858 10.489 13.651 -2.6578 -0.2281 -1.4579 22932TIP3 OH239694 11.923 1.627 12.424 -0.4212 -0.5185 0.3759 22932TIP3 H139695 11.857 1.634 12.494 1.3084 -0.9617 2.1390 22932TIP3 H239696 12.005 1.609 12.470 1.1567 0.9872 -1.6379 22933TIP3 OH239697 9.269 5.023 11.635 -0.5107 -0.5136 0.0154 22933TIP3 H139698 9.288 4.955 11.700 -0.9159 -0.6140 0.0295 22933TIP3 H239699 9.177 5.010 11.613 -0.7893 0.4980 0.5512 22934TIP3 OH239700 0.222 10.116 11.714 -0.0588 -0.0669 0.6135 22934TIP3 H139701 0.212 10.101 11.808 -1.0351 -0.7118 0.4199 22934TIP3 H239702 0.313 10.093 11.695 -0.7479 -3.3603 0.8126 22935TIP3 OH239703 1.141 3.766 1.681 -0.3632 -0.2698 -0.3906 22935TIP3 H139704 1.219 3.786 1.732 0.4936 -1.3560 -1.2195 22935TIP3 H239705 1.069 3.806 1.730 0.6396 0.2831 0.6758 22936TIP3 OH239706 9.959 0.188 2.240 -0.0964 0.9421 0.8291 22936TIP3 H139707 10.051 0.204 2.221 0.0062 -0.6623 -0.3001 22936TIP3 H239708 9.958 0.157 2.331 0.5140 0.8206 0.7988 22937TIP3 OH239709 2.994 10.362 0.336 -0.0695 0.4397 -0.0049 22937TIP3 H139710 3.034 10.308 0.404 -0.7025 0.1256 0.1222 22937TIP3 H239711 2.952 10.299 0.277 -0.5796 0.7730 -0.0026 22938TIP3 OH239712 2.482 10.339 6.280 -0.2316 -0.5671 -0.0463 22938TIP3 H139713 2.453 10.376 6.363 -0.5783 0.2731 -0.5355 22938TIP3 H239714 2.555 10.281 6.304 -0.7738 -0.8803 0.9177 22939TIP3 OH239715 8.484 10.376 4.694 0.4132 0.8048 -0.0535 22939TIP3 H139716 8.505 10.285 4.671 1.5723 1.5777 -2.3556 22939TIP3 H239717 8.566 10.411 4.727 -0.3845 0.6915 2.2143 22940TIP3 OH239718 11.149 7.804 4.626 0.0041 0.2345 0.2816 22940TIP3 H139719 11.113 7.879 4.674 -1.0645 -0.6995 0.9818 22940TIP3 H239720 11.094 7.798 4.547 -0.3507 -0.1994 0.5535 22941TIP3 OH239721 0.552 2.822 15.330 -0.4039 -0.0519 0.0689 22941TIP3 H139722 0.533 2.821 15.424 -0.8534 -2.2372 0.0117 22941TIP3 H239723 0.594 2.737 15.314 -0.1670 0.3663 -1.6866 22942TIP3 OH239724 9.791 5.187 11.863 -0.1959 -0.1746 -0.3968 22942TIP3 H139725 9.713 5.150 11.822 1.1038 -0.7311 -2.4772 22942TIP3 H239726 9.783 5.281 11.849 -0.4593 -0.2340 -0.6554 22943TIP3 OH239727 7.378 5.236 14.567 -1.1205 -0.8520 1.0027 22943TIP3 H139728 7.372 5.256 14.660 -2.3229 -0.5359 0.8677 22943TIP3 H239729 7.294 5.263 14.531 0.3117 1.7492 -0.6920 22944TIP3 OH239730 2.752 11.794 15.290 0.0321 -0.1903 -0.9628 22944TIP3 H139731 2.763 11.699 15.289 -2.2119 -0.5636 1.0425 22944TIP3 H239732 2.752 11.817 15.383 -0.1543 1.6924 -1.3893 22945TIP3 OH239733 0.161 10.996 14.555 -0.1298 -0.0780 -0.4827 22945TIP3 H139734 0.101 10.926 14.578 -0.4158 0.6808 1.2508 22945TIP3 H239735 0.128 11.029 14.471 -1.4894 -0.3902 -0.1009 22946TIP3 OH239736 4.979 2.074 2.700 -0.7384 0.0699 0.3876 22946TIP3 H139737 4.998 1.981 2.688 -0.7991 0.2843 -1.6895 22946TIP3 H239738 4.892 2.076 2.741 -1.0970 -0.7903 -0.2965 22947TIP3 OH239739 2.453 6.311 1.468 0.1261 -0.5721 0.2305 22947TIP3 H139740 2.513 6.323 1.394 -0.8217 -1.7877 -0.7820 22947TIP3 H239741 2.370 6.286 1.427 -1.3274 1.7641 1.5344 22948TIP3 OH239742 4.993 10.895 2.154 0.0565 0.2447 -0.4399 22948TIP3 H139743 5.016 10.956 2.224 -1.3956 0.2278 0.0837 22948TIP3 H239744 5.011 10.943 2.073 -0.2139 1.0427 -0.0376 22949TIP3 OH239745 8.837 9.786 2.979 -0.4810 0.2327 -0.0160 22949TIP3 H139746 8.785 9.863 2.956 1.8282 0.9697 -3.5467 22949TIP3 H239747 8.927 9.812 2.963 0.4131 -3.2408 -1.5914 22950TIP3 OH239748 1.856 3.150 13.327 -0.7084 0.4997 -0.1245 22950TIP3 H139749 1.843 3.131 13.234 -1.8388 -0.5713 0.2279 22950TIP3 H239750 1.911 3.078 13.359 0.0562 1.1036 -0.0369 22951TIP3 OH239751 5.491 7.560 13.216 -0.2494 0.2028 0.1003 22951TIP3 H139752 5.565 7.593 13.266 -0.9549 2.5665 -0.2808 22951TIP3 H239753 5.414 7.602 13.255 -1.1529 -0.3918 -0.9628 22952TIP3 OH239754 8.095 0.943 15.147 0.2310 0.3222 0.0902 22952TIP3 H139755 8.185 0.911 15.152 0.3472 0.7305 1.0189 22952TIP3 H239756 8.060 0.927 15.235 -0.1851 1.3157 0.1177 22953TIP3 OH239757 1.748 9.290 2.161 -0.3063 -0.0307 -0.2202 22953TIP3 H139758 1.773 9.382 2.172 0.9812 -0.4919 0.9236 22953TIP3 H239759 1.812 9.241 2.213 -1.9764 -1.4772 0.5603 22954TIP3 OH239760 7.699 6.695 1.219 -0.8260 0.1164 0.2630 22954TIP3 H139761 7.693 6.716 1.312 -1.3035 0.2281 0.2105 22954TIP3 H239762 7.756 6.763 1.183 0.1664 -0.4966 0.6430 22955TIP3 OH239763 0.590 7.229 3.231 0.1121 -0.2082 -0.7018 22955TIP3 H139764 0.523 7.178 3.278 1.8903 -0.9887 1.1203 22955TIP3 H239765 0.635 7.164 3.176 0.2877 0.0376 -0.8500 22956TIP3 OH239766 2.526 10.512 11.557 -0.0399 0.5687 -0.1959 22956TIP3 H139767 2.501 10.498 11.648 -0.2790 -0.3299 -0.3916 22956TIP3 H239768 2.621 10.520 11.559 0.0174 -0.1321 0.0527 22957TIP3 OH239769 10.350 4.008 12.884 -0.2090 0.3244 -0.0055 22957TIP3 H139770 10.395 3.987 12.803 -0.3958 2.1598 -0.6312 22957TIP3 H239771 10.420 4.028 12.946 0.1030 -3.5385 1.1911 22958TIP3 OH239772 7.990 2.501 1.553 0.3860 -0.0013 0.4954 22958TIP3 H139773 7.993 2.410 1.524 1.9191 -0.6006 2.3514 22958TIP3 H239774 7.922 2.502 1.620 -0.5630 0.5580 -0.4418 22959TIP3 OH239775 0.530 6.490 5.364 0.4119 -0.0787 -0.1977 22959TIP3 H139776 0.438 6.467 5.374 0.7613 -0.9397 1.4174 22959TIP3 H239777 0.577 6.409 5.386 1.5455 -0.2621 -2.9455 22960TIP3 OH239778 0.016 5.344 1.779 0.6145 0.1526 -0.0668 22960TIP3 H139779 0.101 5.348 1.824 0.4703 2.1291 0.1109 22960TIP3 H239780 12.087 5.411 1.822 -1.3240 -1.5529 0.3196 22961TIP3 OH239781 3.211 6.264 11.376 0.7384 -0.1639 -0.1146 22961TIP3 H139782 3.210 6.226 11.288 0.2008 -0.4817 0.0274 22961TIP3 H239783 3.120 6.264 11.404 1.0361 -1.3727 0.9961 22962TIP3 OH239784 8.015 7.462 12.272 0.5382 -0.4358 0.3489 22962TIP3 H139785 7.969 7.521 12.332 -0.0107 0.4928 -0.9553 22962TIP3 H239786 8.101 7.502 12.261 0.6965 -0.6933 0.6342 22963TIP3 OH239787 11.788 3.840 4.403 -0.5879 -0.2949 0.5944 22963TIP3 H139788 11.778 3.935 4.408 -1.5904 -0.4410 1.9315 22963TIP3 H239789 11.750 3.816 4.319 -3.5345 0.1666 1.6953 22964TIP3 OH239790 6.159 8.521 12.586 -0.2630 0.3686 -0.5728 22964TIP3 H139791 6.105 8.444 12.572 -0.3251 0.5985 -1.7468 22964TIP3 H239792 6.198 8.539 12.500 1.9436 0.0118 0.2874 22965TIP3 OH239793 6.030 7.828 11.943 -0.0432 0.0346 -0.5536 22965TIP3 H139794 6.116 7.859 11.917 0.5534 -0.6481 0.5019 22965TIP3 H239795 6.039 7.809 12.037 -1.2657 -0.2885 -0.4832 22966TIP3 OH239796 0.332 4.775 0.584 -0.0571 -0.5327 0.2459 22966TIP3 H139797 0.373 4.691 0.601 -0.0909 -0.2954 1.5846 22966TIP3 H239798 0.238 4.758 0.588 -0.0653 -0.3278 1.1461 22967TIP3 OH239799 3.841 1.214 2.423 -0.2252 -0.1559 -0.4383 22967TIP3 H139800 3.860 1.218 2.517 -1.1979 -1.6870 -0.1481 22967TIP3 H239801 3.847 1.121 2.402 -1.3314 0.0225 -1.6105 22968TIP3 OH239802 8.749 6.565 14.388 -0.0503 -0.0981 -0.5751 22968TIP3 H139803 8.754 6.476 14.352 -0.2929 -1.2510 2.0585 22968TIP3 H239804 8.838 6.599 14.378 -0.2980 0.0440 -3.0328 22969TIP3 OH239805 7.073 4.819 1.787 0.3972 -0.5577 0.0781 22969TIP3 H139806 7.126 4.898 1.796 0.3666 -0.3079 -1.5953 22969TIP3 H239807 7.120 4.766 1.724 -1.3953 -0.2444 -1.6112 22970TIP3 OH239808 10.287 3.674 12.008 0.2594 -0.1973 -0.1148 22970TIP3 H139809 10.371 3.690 12.052 0.3033 -2.5029 0.7892 22970TIP3 H239810 10.309 3.616 11.935 -0.4289 -0.1678 -0.3500 22971TIP3 OH239811 4.808 4.431 2.446 0.0545 -0.0134 -0.9555 22971TIP3 H139812 4.851 4.515 2.459 0.9742 -0.4145 -1.3118 22971TIP3 H239813 4.872 4.367 2.477 -0.0937 -0.6493 -1.9215 22972TIP3 OH239814 0.618 4.759 14.245 -0.0069 0.5301 -0.5338 22972TIP3 H139815 0.642 4.728 14.332 -3.6932 -1.9738 -0.1981 22972TIP3 H239816 0.682 4.718 14.187 0.4542 -0.5817 0.7143 22973TIP3 OH239817 3.770 2.697 11.768 -0.0153 -0.9390 -0.1021 22973TIP3 H139818 3.698 2.757 11.752 1.1418 -0.1131 -2.7113 22973TIP3 H239819 3.825 2.742 11.833 0.6737 0.7594 -1.7849 22974TIP3 OH239820 1.287 10.907 5.242 0.3407 -0.4004 -0.2451 22974TIP3 H139821 1.307 10.846 5.171 1.5267 0.8192 -0.9865 22974TIP3 H239822 1.191 10.908 5.246 0.2797 -2.3627 -0.1355 22975TIP3 OH239823 0.333 0.515 1.451 0.3693 0.0019 -0.1131 22975TIP3 H139824 0.387 0.587 1.419 -0.5203 0.7567 0.0424 22975TIP3 H239825 0.363 0.439 1.401 1.0158 0.5670 -0.6082 22976TIP3 OH239826 0.889 5.507 2.523 0.1633 0.9334 0.4051 22976TIP3 H139827 0.835 5.448 2.575 0.8187 -0.9070 -0.8735 22976TIP3 H239828 0.979 5.485 2.547 0.4763 0.1415 -1.2824 22977TIP3 OH239829 5.114 4.215 10.785 0.4339 -0.6450 -0.1662 22977TIP3 H139830 5.092 4.222 10.877 -0.9652 -0.1234 -0.5201 22977TIP3 H239831 5.034 4.184 10.743 1.3362 -1.8720 -1.0866 22978TIP3 OH239832 3.327 9.760 9.890 -0.6023 -0.2050 0.1812 22978TIP3 H139833 3.296 9.670 9.880 -2.1097 -0.0150 2.3650 22978TIP3 H239834 3.399 9.753 9.952 -0.0905 0.0032 -0.3850 22979TIP3 OH239835 0.517 8.962 10.000 0.0393 0.3459 -0.1154 22979TIP3 H139836 0.495 9.009 9.920 -1.4566 -1.7680 -1.0430 22979TIP3 H239837 0.594 9.007 10.034 0.1425 1.9018 -2.2078 22980TIP3 OH239838 7.812 6.218 12.266 0.4985 0.5939 -0.0784 22980TIP3 H139839 7.885 6.216 12.328 -0.7312 0.4579 1.4390 22980TIP3 H239840 7.823 6.300 12.219 1.0481 1.0937 0.8778 22981TIP3 OH239841 10.195 1.307 2.262 -0.3568 -0.5336 -0.0160 22981TIP3 H139842 10.243 1.238 2.307 2.5998 2.0964 1.2480 22981TIP3 H239843 10.195 1.280 2.170 2.4854 -1.3001 0.1360 22982TIP3 OH239844 11.408 11.529 14.695 0.1553 0.1358 -0.3366 22982TIP3 H139845 11.443 11.606 14.652 1.7969 -0.9159 -0.9640 22982TIP3 H239846 11.462 11.456 14.663 -0.8810 -1.1804 0.7646 22983TIP3 OH239847 9.445 11.817 2.860 0.6625 -0.5976 0.6729 22983TIP3 H139848 9.522 11.804 2.915 0.6151 2.2622 1.5343 22983TIP3 H239849 9.463 11.764 2.782 3.6511 0.2106 0.6839 22984TIP3 OH239850 4.880 4.582 12.437 0.3469 -0.2004 0.0906 22984TIP3 H139851 4.793 4.542 12.442 -0.8164 2.2133 0.4985 22984TIP3 H239852 4.924 4.554 12.517 -0.3943 -0.6864 0.3419 22985TIP3 OH239853 8.430 1.892 15.098 0.0917 0.1223 0.4023 22985TIP3 H139854 8.472 1.814 15.134 -1.6103 -0.8762 0.3412 22985TIP3 H239855 8.365 1.858 15.036 0.4400 1.6679 -0.8838 22986TIP3 OH239856 9.722 3.255 5.391 -0.3251 -0.6033 0.9119 22986TIP3 H139857 9.804 3.290 5.357 -1.2024 -0.1531 -0.8088 22986TIP3 H239858 9.719 3.285 5.482 1.2803 -0.4189 0.9206 22987TIP3 OH239859 11.362 7.745 2.348 -0.1041 0.2680 0.0225 22987TIP3 H139860 11.363 7.674 2.283 -1.5345 0.6946 -0.5152 22987TIP3 H239861 11.276 7.786 2.337 0.8548 2.4141 -0.0159 22988TIP3 OH239862 11.503 7.107 0.707 0.9264 -0.1962 0.5412 22988TIP3 H139863 11.593 7.088 0.733 1.0382 1.9701 2.0515 22988TIP3 H239864 11.491 7.200 0.729 -1.7107 -0.4428 0.4883 22989TIP3 OH239865 1.781 10.132 5.663 0.3368 0.0328 0.2811 22989TIP3 H139866 1.727 10.094 5.732 -2.0049 2.2124 -0.2113 22989TIP3 H239867 1.719 10.164 5.598 2.2919 1.4446 -1.0118 22990TIP3 OH239868 11.296 2.590 13.676 -0.5321 -0.5590 -0.3746 22990TIP3 H139869 11.337 2.503 13.676 1.2155 0.1978 -1.9111 22990TIP3 H239870 11.368 2.651 13.663 -1.5820 1.2703 1.7166 22991TIP3 OH239871 10.227 4.710 11.967 0.4992 0.4046 -0.2049 22991TIP3 H139872 10.221 4.703 12.063 0.1625 -1.2668 -0.3263 22991TIP3 H239873 10.142 4.683 11.935 0.8349 0.2900 -1.0225 22992TIP3 OH239874 7.457 1.008 3.156 0.7229 0.0394 0.0858 22992TIP3 H139875 7.463 1.006 3.060 -1.2764 -0.1860 -0.0785 22992TIP3 H239876 7.491 0.923 3.184 -1.2300 -1.0449 -0.6589 22993TIP3 OH239877 1.308 1.625 2.800 0.0690 0.2217 0.0035 22993TIP3 H139878 1.387 1.612 2.746 -0.4906 -0.9648 -0.5633 22993TIP3 H239879 1.235 1.605 2.742 -0.5285 -2.2319 1.4385 22994TIP3 OH239880 10.904 7.260 3.338 0.2565 -0.0727 0.3633 22994TIP3 H139881 10.850 7.293 3.266 1.4765 -1.1639 -1.1199 22994TIP3 H239882 10.865 7.298 3.417 -1.1898 1.0807 -0.8512 22995TIP3 OH239883 0.299 3.713 10.302 -0.4167 -0.4383 0.5405 22995TIP3 H139884 0.293 3.641 10.239 0.5315 0.7169 -0.9465 22995TIP3 H239885 0.334 3.673 10.381 1.6456 -1.3437 -0.7611 22996TIP3 OH239886 6.933 10.140 1.649 0.5630 -0.1182 -0.3749 22996TIP3 H139887 6.910 10.047 1.645 -0.9338 0.2043 0.0429 22996TIP3 H239888 6.910 10.167 1.737 2.3395 0.3483 -0.0172 22997TIP3 OH239889 5.753 2.905 13.437 -0.8538 0.2957 0.1164 22997TIP3 H139890 5.834 2.855 13.435 -2.1174 -1.8726 -0.5171 22997TIP3 H239891 5.727 2.906 13.530 -0.8742 -0.3359 0.1168 22998TIP3 OH239892 8.326 5.216 11.336 -0.5890 0.0935 -0.3878 22998TIP3 H139893 8.292 5.289 11.387 -0.1479 0.1515 -0.1718 22998TIP3 H239894 8.299 5.235 11.246 0.8331 1.3372 -0.5908 22999TIP3 OH239895 1.625 7.445 1.981 0.0272 0.2092 -0.2472 22999TIP3 H139896 1.689 7.408 1.920 -0.4717 0.6714 -1.0802 22999TIP3 H239897 1.554 7.381 1.983 0.0584 0.1788 -0.1252 23000TIP3 OH239898 8.127 0.699 3.302 -0.0491 0.3536 -0.2112 23000TIP3 H139899 8.095 0.677 3.215 1.3497 0.8501 -0.8930 23000TIP3 H239900 8.100 0.790 3.316 1.2728 0.8879 -0.9311 23001TIP3 OH239901 10.700 3.546 2.065 -0.5400 -0.2412 0.3929 23001TIP3 H139902 10.611 3.513 2.054 0.1309 -2.2727 0.6693 23001TIP3 H239903 10.730 3.564 1.976 -0.6319 -1.2842 0.1343 23002TIP3 OH239904 4.413 3.980 13.516 -0.4615 -1.0837 -0.0410 23002TIP3 H139905 4.425 3.976 13.422 2.5814 3.9442 -0.1958 23002TIP3 H239906 4.486 3.929 13.552 0.0140 -0.7139 -0.4740 23003TIP3 OH239907 11.826 8.145 11.498 -0.4086 -1.0579 0.5704 23003TIP3 H139908 11.871 8.167 11.416 -0.0228 -2.4807 0.3687 23003TIP3 H239909 11.855 8.212 11.560 1.0975 -1.2591 0.1261 23004TIP3 OH239910 2.892 3.980 15.105 -0.1863 -0.1554 0.3842 23004TIP3 H139911 2.969 4.035 15.090 0.1025 0.2362 2.8947 23004TIP3 H239912 2.820 4.027 15.063 0.7243 -0.0004 -1.0863 23005TIP3 OH239913 2.569 7.935 0.637 0.2280 -0.7320 -0.2302 23005TIP3 H139914 2.621 7.896 0.567 -0.7748 -1.4593 -0.5915 23005TIP3 H239915 2.515 8.001 0.593 0.9592 0.1474 0.1696 23006TIP3 OH239916 3.107 2.627 14.830 -0.0863 -0.2953 -0.5059 23006TIP3 H139917 3.202 2.624 14.835 -0.0740 -3.2754 -0.7869 23006TIP3 H239918 3.088 2.682 14.754 1.3733 0.4021 -0.3987 23007TIP3 OH239919 7.832 0.103 15.306 -0.3588 0.5712 0.1418 23007TIP3 H139920 7.773 0.149 15.365 -1.6749 -1.4380 0.4640 23007TIP3 H239921 7.807 0.011 15.312 3.2661 -0.5503 0.8374 23008TIP3 OH239922 8.989 10.764 2.932 -0.0500 0.3136 0.1600 23008TIP3 H139923 9.065 10.820 2.918 1.6391 -2.1810 -1.3568 23008TIP3 H239924 8.976 10.720 2.848 -1.8207 -0.9396 1.0436 23009TIP3 OH239925 4.449 8.615 12.177 -0.2631 -1.0961 -0.0113 23009TIP3 H139926 4.444 8.583 12.087 -1.8271 -1.3089 0.1365 23009TIP3 H239927 4.517 8.683 12.174 -1.5613 0.2060 -1.7620 23010TIP3 OH239928 2.498 8.102 12.877 -0.1885 -0.4045 -0.3281 23010TIP3 H139929 2.467 8.186 12.910 -1.9390 -1.4956 0.9475 23010TIP3 H239930 2.440 8.081 12.804 1.1522 0.1148 -1.6018 23011TIP3 OH239931 3.614 11.648 0.270 0.3682 -0.3917 0.5302 23011TIP3 H139932 3.585 11.724 0.320 1.3314 -0.6319 1.4871 23011TIP3 H239933 3.534 11.615 0.228 -0.4912 -0.2063 1.9400 23012TIP3 OH239934 7.170 9.919 10.394 0.6027 -0.4414 0.7455 23012TIP3 H139935 7.122 9.878 10.466 -0.5599 -3.2850 -1.4849 23012TIP3 H239936 7.104 9.970 10.347 0.7102 -0.9519 0.0397 23013TIP3 OH239937 0.610 7.529 11.656 0.2109 0.0265 0.3628 23013TIP3 H139938 0.596 7.439 11.685 -0.6478 0.2117 0.5498 23013TIP3 H239939 0.567 7.582 11.723 1.1243 0.6018 0.5074 23014TIP3 OH239940 3.942 9.504 11.228 -0.6160 0.0735 -0.5714 23014TIP3 H139941 3.983 9.527 11.311 -0.0512 0.0976 -0.8527 23014TIP3 H239942 3.897 9.421 11.246 -1.6056 0.7348 0.1015 23015TIP3 OH239943 3.489 10.619 13.088 -0.0892 0.2995 -0.2282 23015TIP3 H139944 3.513 10.655 13.174 -0.0490 -0.2167 -0.0185 23015TIP3 H239945 3.440 10.539 13.108 2.0386 -1.2196 -0.6710 23016TIP3 OH239946 7.697 10.908 4.952 0.3533 0.0279 -0.5188 23016TIP3 H139947 7.630 10.869 5.008 -0.2777 -0.1682 -1.3847 23016TIP3 H239948 7.744 10.832 4.916 0.0162 0.1146 -1.1401 23017TIP3 OH239949 5.687 7.182 13.556 -0.1797 0.0045 0.1057 23017TIP3 H139950 5.624 7.144 13.494 0.0988 -0.0867 -0.1215 23017TIP3 H239951 5.748 7.231 13.501 0.8702 -1.1925 0.1790 23018TIP3 OH239952 6.133 4.030 14.367 -0.4822 -0.5651 -0.1656 23018TIP3 H139953 6.103 4.068 14.450 2.0547 1.6915 -0.1658 23018TIP3 H239954 6.097 4.088 14.300 0.4890 -0.2084 -0.3900 23019TIP3 OH239955 6.971 4.319 0.505 0.3810 0.1619 -0.0717 23019TIP3 H139956 7.006 4.238 0.542 -1.0367 -0.7142 -0.5900 23019TIP3 H239957 6.878 4.317 0.527 0.7028 2.8456 2.0369 23020TIP3 OH239958 10.546 3.038 1.011 -0.5828 0.1844 -0.0204 23020TIP3 H139959 10.632 3.078 1.020 -0.1993 -0.6984 0.3605 23020TIP3 H239960 10.534 3.029 0.916 -0.6159 1.0460 -0.1060 23021TIP3 OH239961 7.788 2.209 10.756 0.1283 -0.3101 0.1858 23021TIP3 H139962 7.723 2.229 10.823 -2.4283 -3.1566 -1.2042 23021TIP3 H239963 7.785 2.283 10.696 -1.5655 -0.1896 0.3891 23022TIP3 OH239964 7.985 7.682 13.454 0.6149 0.0295 0.5728 23022TIP3 H139965 8.072 7.658 13.423 0.2025 -0.5506 -0.1682 23022TIP3 H239966 7.980 7.646 13.542 0.3656 -1.8244 -0.1560 23023TIP3 OH239967 11.989 8.928 10.517 0.8676 0.5217 0.3355 23023TIP3 H139968 12.036 8.855 10.558 1.3818 -1.0505 -2.7750 23023TIP3 H239969 11.901 8.924 10.554 1.1561 -1.0947 0.9101 23024TIP3 OH239970 3.875 5.988 15.139 0.2264 0.0360 0.1504 23024TIP3 H139971 3.899 6.067 15.188 -0.6751 -0.0182 0.7127 23024TIP3 H239972 3.925 5.918 15.181 1.0886 0.2991 -0.3997 23025TIP3 OH239973 2.751 6.561 13.213 0.6172 -0.2388 0.2961 23025TIP3 H139974 2.846 6.568 13.204 0.7272 -0.5085 1.1618 23025TIP3 H239975 2.738 6.501 13.286 -0.2161 0.0943 0.4358 23026TIP3 OH239976 11.774 10.591 11.939 -0.0746 0.3566 0.6963 23026TIP3 H139977 11.801 10.673 11.981 1.8741 0.9744 -1.5765 23026TIP3 H239978 11.711 10.617 11.872 -0.5604 -0.2006 0.9250 23027TIP3 OH239979 8.165 10.313 2.597 0.3758 0.0270 0.3576 23027TIP3 H139980 8.210 10.349 2.673 -1.1901 0.2856 1.1883 23027TIP3 H239981 8.198 10.365 2.523 -0.7582 2.2380 1.3321 23028TIP3 OH239982 7.930 4.691 2.350 -0.1367 -0.9807 -0.4033 23028TIP3 H139983 7.919 4.779 2.314 1.7458 -1.9678 -3.8693 23028TIP3 H239984 8.004 4.698 2.410 -1.4445 0.1407 1.1731 23029TIP3 OH239985 9.982 6.808 14.305 0.3493 -0.4852 -0.4078 23029TIP3 H139986 9.960 6.901 14.300 -1.5143 -0.9142 -0.6528 23029TIP3 H239987 10.061 6.805 14.360 1.6639 1.3835 -2.0477 23030TIP3 OH239988 9.889 3.724 15.127 -0.2575 -0.5725 0.0491 23030TIP3 H139989 9.866 3.681 15.210 -3.8095 0.7646 -0.0859 23030TIP3 H239990 9.886 3.654 15.062 2.0418 -1.5369 0.8877 23031TIP3 OH239991 9.436 8.168 0.324 0.6756 -0.2311 -0.2371 23031TIP3 H139992 9.395 8.098 0.272 1.2017 -1.0344 0.4089 23031TIP3 H239993 9.428 8.138 0.414 1.4764 0.2484 -0.0023 23032TIP3 OH239994 10.387 1.793 13.264 0.1656 0.2071 -0.2201 23032TIP3 H139995 10.354 1.705 13.247 -2.1650 0.0786 3.7609 23032TIP3 H239996 10.322 1.851 13.225 -1.7708 -0.0300 2.3892 23033TIP3 OH239997 11.822 10.076 10.172 -0.2705 0.3941 -0.5657 23033TIP3 H139998 11.854 10.090 10.083 -0.2743 0.2399 -0.5916 23033TIP3 H239999 11.813 9.981 10.180 2.1928 0.1613 0.4257 23034TIP3 OH240000 8.780 0.955 0.550 0.4526 -0.3833 -0.2276 23034TIP3 H140001 8.800 1.043 0.520 1.6395 -0.6179 -0.1844 23034TIP3 H240002 8.685 0.947 0.541 -0.3735 2.3090 3.5414 23035TIP3 OH240003 8.873 10.486 1.269 0.1718 -0.1639 0.3166 23035TIP3 H140004 8.889 10.557 1.207 0.0297 1.5627 2.1340 23035TIP3 H240005 8.814 10.426 1.224 1.4026 0.1298 -1.7842 23036TIP3 OH240006 2.912 11.654 1.066 -0.5032 0.2716 0.3250 23036TIP3 H140007 2.898 11.708 0.989 -0.0280 0.7970 0.6005 23036TIP3 H240008 2.841 11.590 1.064 1.2673 -1.8698 -2.3611 23037TIP3 OH240009 11.475 2.867 5.306 -0.7825 -0.4670 0.3746 23037TIP3 H140010 11.530 2.929 5.354 -1.6657 0.5172 0.1419 23037TIP3 H240011 11.412 2.921 5.259 0.6952 -1.2831 -2.8212 23038TIP3 OH240012 10.772 11.457 13.653 -0.3236 -0.0759 0.0398 23038TIP3 H140013 10.771 11.361 13.647 0.8851 -0.1915 1.1507 23038TIP3 H240014 10.743 11.475 13.742 -1.8276 0.6784 -0.5738 23039TIP3 OH240015 3.185 4.893 0.341 -0.5100 0.0797 0.3233 23039TIP3 H140016 3.103 4.858 0.375 -1.1017 2.1361 1.1322 23039TIP3 H240017 3.200 4.842 0.261 -1.6300 -1.5235 1.0600 23040TIP3 OH240018 11.746 9.129 2.432 -0.0031 -0.9729 -0.4030 23040TIP3 H140019 11.772 9.128 2.341 2.2601 0.9181 0.1193 23040TIP3 H240020 11.714 9.218 2.447 1.8508 -0.4779 1.1100 23041TIP3 OH240021 0.475 2.450 11.786 0.1125 -0.0099 -0.5850 23041TIP3 H140022 0.529 2.385 11.741 -0.7784 -1.0139 -0.2488 23041TIP3 H240023 0.430 2.400 11.854 0.5300 1.2402 0.6679 23042TIP3 OH240024 10.309 0.754 14.600 -0.2202 0.2201 -0.3177 23042TIP3 H140025 10.307 0.849 14.589 0.4698 0.1529 -1.1587 23042TIP3 H240026 10.314 0.740 14.694 0.0180 1.0230 -0.2086 23043TIP3 OH240027 6.540 1.897 15.165 0.2671 -0.2113 -0.2127 23043TIP3 H140028 6.611 1.835 15.150 1.1581 1.1225 -1.8262 23043TIP3 H240029 6.574 1.981 15.135 -2.0627 0.4491 -1.2562 23044TIP3 OH240030 0.977 5.661 13.516 -0.1511 0.2759 0.2463 23044TIP3 H140031 1.051 5.605 13.492 0.3505 0.4051 1.3740 23044TIP3 H240032 0.937 5.685 13.433 2.0845 1.5598 -0.5616 23045TIP3 OH240033 8.935 3.903 3.818 -0.2928 0.2779 -0.4108 23045TIP3 H140034 8.889 3.965 3.761 1.2415 1.0430 -0.8808 23045TIP3 H240035 8.987 3.850 3.758 0.8579 0.6759 0.2086 23046TIP3 OH240036 4.043 5.806 4.004 -0.0282 0.6632 0.9247 23046TIP3 H140037 4.110 5.752 4.046 -0.9490 -0.1552 1.3875 23046TIP3 H240038 4.087 5.846 3.929 1.1842 0.7748 1.6759 23047TIP3 OH240039 5.087 7.944 14.891 -0.0561 0.1295 0.0661 23047TIP3 H140040 5.143 8.014 14.855 0.1891 -0.0972 0.0005 23047TIP3 H240041 5.066 7.890 14.815 -3.5118 2.2803 -0.7040 23048TIP3 OH240042 6.022 5.376 13.119 0.3175 0.2134 -0.3270 23048TIP3 H140043 5.980 5.462 13.125 -0.0258 0.0252 0.0478 23048TIP3 H240044 5.977 5.323 13.185 0.8052 -0.1370 -0.2693 23049TIP3 OH240045 8.775 3.991 13.319 0.2540 0.3854 0.2543 23049TIP3 H140046 8.833 3.983 13.394 0.3495 1.4773 0.3140 23049TIP3 H240047 8.706 4.050 13.348 -0.2572 0.0169 -0.1927 23050TIP3 OH240048 10.034 0.762 11.593 -0.1996 -0.2526 -0.3479 23050TIP3 H140049 9.980 0.684 11.581 1.0244 -1.3072 0.7505 23050TIP3 H240050 10.079 0.773 11.510 0.3603 -1.3048 -0.1909 23051TIP3 OH240051 7.523 2.288 4.904 0.6123 -0.0196 0.0887 23051TIP3 H140052 7.461 2.222 4.875 0.5363 0.3245 -0.5522 23051TIP3 H240053 7.580 2.303 4.828 -0.0316 1.4017 -0.1543 23052TIP3 OH240054 0.132 7.332 5.768 -0.1079 0.4475 -0.4727 23052TIP3 H140055 0.043 7.339 5.733 -0.1568 -1.2673 -0.8078 23052TIP3 H240056 0.121 7.343 5.862 -1.0516 -1.8054 -0.2373 23053TIP3 OH240057 9.084 11.647 0.026 0.3697 -0.1335 0.1604 23053TIP3 H140058 9.041 11.710 0.083 0.7948 0.8719 -0.5966 23053TIP3 H240059 9.024 11.573 0.022 0.0814 -0.0021 1.4549 23054TIP3 OH240060 1.989 2.765 2.719 0.3475 0.5231 0.2640 23054TIP3 H140061 1.894 2.762 2.705 0.2278 -0.4376 1.1700 23054TIP3 H240062 2.001 2.838 2.780 0.3237 1.3797 -0.7383 23055TIP3 OH240063 2.918 7.731 5.108 0.1016 -0.8610 0.3675 23055TIP3 H140064 2.843 7.672 5.113 -1.5285 1.0372 -0.5281 23055TIP3 H240065 2.911 7.773 5.023 1.6978 0.0128 0.6167 23056TIP3 OH240066 7.633 9.893 0.364 -0.3217 -0.5719 0.0495 23056TIP3 H140067 7.551 9.854 0.392 -0.3481 0.1461 1.0235 23056TIP3 H240068 7.607 9.974 0.319 -0.1081 1.0956 2.7207 23057TIP3 OH240069 6.977 2.013 15.383 0.4389 -0.9158 0.4881 23057TIP3 H140070 7.002 2.051 0.006 -3.4172 0.3923 1.2336 23057TIP3 H240071 7.006 2.077 15.318 -0.5024 0.3406 1.2537 23058TIP3 OH240072 8.805 11.181 11.549 0.5820 0.2020 0.2361 23058TIP3 H140073 8.831 11.170 11.641 0.5332 -1.5360 0.0829 23058TIP3 H240074 8.885 11.166 11.499 0.4845 0.5351 -0.0211 23059TIP3 OH240075 2.328 7.860 2.106 0.1388 -0.4085 0.2572 23059TIP3 H140076 2.343 7.898 2.193 -2.8779 1.2898 0.1735 23059TIP3 H240077 2.353 7.930 2.045 0.7008 -1.0000 -0.2076 23060TIP3 OH240078 6.228 1.283 4.181 0.3916 0.6541 -0.1099 23060TIP3 H140079 6.236 1.328 4.265 1.4576 0.4892 -0.1038 23060TIP3 H240080 6.173 1.207 4.200 -0.5429 1.3673 0.1148 23061TIP3 OH240081 7.460 11.882 2.211 0.0577 -0.1114 0.5455 23061TIP3 H140082 7.554 11.892 2.200 0.0522 -1.7968 -1.8343 23061TIP3 H240083 7.450 11.805 2.268 0.2218 -1.6023 -1.3220 23062TIP3 OH240084 3.454 8.929 14.247 -0.2705 -0.0809 0.3235 23062TIP3 H140085 3.513 8.937 14.322 2.0724 -0.2787 -1.3783 23062TIP3 H240086 3.392 8.860 14.272 1.2357 -1.0363 1.6036 23063TIP3 OH240087 0.314 2.480 12.410 -0.6391 -0.4527 -0.0526 23063TIP3 H140088 0.346 2.565 12.381 0.8050 -1.0403 -0.2409 23063TIP3 H240089 0.277 2.496 12.497 -0.5941 0.4020 -0.1856 23064TIP3 OH240090 0.559 8.566 0.246 0.6550 -0.0913 -0.1707 23064TIP3 H140091 0.648 8.532 0.256 1.2764 1.3598 -0.4172 23064TIP3 H240092 0.504 8.504 0.293 2.3433 1.5521 4.5956 23065TIP3 OH240093 7.146 11.613 12.824 -0.0872 -0.2912 0.2013 23065TIP3 H140094 7.168 11.612 12.731 -1.4817 0.3793 -0.1509 23065TIP3 H240095 7.125 11.522 12.845 -1.4274 -0.1831 -0.5713 23066TIP3 OH240096 1.424 0.182 4.972 -0.1006 -0.4648 -0.2396 23066TIP3 H140097 1.495 0.158 5.032 -0.1912 0.2738 0.1801 23066TIP3 H240098 1.384 0.099 4.948 -1.5012 -0.7128 2.4890 23067TIP3 OH240099 3.467 3.752 4.475 0.2136 0.2547 0.2805 23067TIP3 H140100 3.513 3.830 4.506 0.1327 0.7732 -0.8654 23067TIP3 H240101 3.535 3.685 4.469 0.3028 0.2539 1.1810 23068TIP3 OH240102 3.697 9.831 10.682 -0.2586 0.0774 -0.5823 23068TIP3 H140103 3.715 9.868 10.596 -0.3455 -1.4270 -1.2876 23068TIP3 H240104 3.602 9.823 10.686 -0.1770 -1.8780 -1.3004 23069TIP3 OH240105 5.062 3.765 13.212 0.1960 0.4056 -0.4339 23069TIP3 H140106 5.004 3.729 13.279 -3.0796 2.1967 -2.0295 23069TIP3 H240107 5.089 3.690 13.160 0.8590 -0.7015 1.4028 23070TIP3 OH240108 6.199 11.239 13.972 -0.0462 0.0204 -0.5308 23070TIP3 H140109 6.288 11.270 13.952 1.2317 -1.6509 2.0847 23070TIP3 H240110 6.204 11.144 13.960 -1.4137 -0.1315 -0.0205 23071TIP3 OH240111 1.083 11.995 14.968 0.2014 -0.6966 -0.5711 23071TIP3 H140112 0.995 12.030 14.982 -0.7893 -2.4690 -2.0146 23071TIP3 H240113 1.126 12.005 15.053 -1.5874 -0.3578 0.3503 23072TIP3 OH240114 9.456 11.476 3.234 1.1472 -0.1438 -0.9153 23072TIP3 H140115 9.501 11.508 3.157 -0.4990 0.4669 -1.6711 23072TIP3 H240116 9.411 11.553 3.270 -0.3599 -0.9482 -0.9865 23073TIP3 OH240117 11.534 4.387 2.893 -0.4805 -0.2447 -0.0893 23073TIP3 H140118 11.483 4.430 2.825 -1.0307 -0.8594 -0.0804 23073TIP3 H240119 11.616 4.362 2.851 -0.9029 -0.8088 -0.5882 23074TIP3 OH240120 8.585 3.173 3.731 -0.1721 0.6339 0.3671 23074TIP3 H140121 8.545 3.251 3.692 1.7662 1.7621 0.5257 23074TIP3 H240122 8.547 3.168 3.819 -0.5644 1.1901 0.2368 23075TIP3 OH240123 5.897 2.502 10.188 0.1708 -0.1122 -0.3860 23075TIP3 H140124 5.921 2.409 10.191 -1.2690 -0.5098 -0.3851 23075TIP3 H240125 5.842 2.515 10.264 0.0163 0.6484 -0.6227 23076TIP3 OH240126 0.100 4.900 13.372 -0.0605 -0.0246 -0.3337 23076TIP3 H140127 0.077 4.845 13.446 -2.4610 0.1611 -0.8567 23076TIP3 H240128 0.188 4.932 13.392 0.0228 -1.2990 1.5958 23077TIP3 OH240129 11.004 9.503 6.601 0.0062 0.4674 0.6163 23077TIP3 H140130 10.986 9.462 6.517 2.5028 -0.1830 0.3232 23077TIP3 H240131 10.978 9.438 6.666 0.8635 -0.2690 0.2395 23078TIP3 OH240132 10.053 2.879 5.180 0.0090 0.0912 0.5038 23078TIP3 H140133 10.052 2.970 5.152 -0.8925 -0.2379 -0.6486 23078TIP3 H240134 10.028 2.830 5.101 -1.3509 -0.9904 1.5607 23079TIP3 OH240135 5.577 6.165 13.779 0.6277 0.2253 -0.2315 23079TIP3 H140136 5.635 6.238 13.799 0.8439 -0.4254 1.7335 23079TIP3 H240137 5.501 6.206 13.738 1.9389 1.2110 -1.7668 23080TIP3 OH240138 10.167 4.482 11.003 0.2492 -0.0180 0.6363 23080TIP3 H140139 10.099 4.503 11.067 -1.7807 -1.5109 -0.8594 23080TIP3 H240140 10.157 4.549 10.935 0.4155 -0.1166 0.5159 23081TIP3 OH240141 5.413 8.909 14.198 0.0096 0.0085 -0.0346 23081TIP3 H140142 5.375 8.828 14.231 -1.6528 0.4701 -0.7165 23081TIP3 H240143 5.504 8.907 14.228 0.5288 -2.8899 -1.4530 23082TIP3 OH240144 6.972 2.414 1.388 -0.6750 -0.5175 0.0860 23082TIP3 H140145 7.034 2.374 1.450 -0.1193 1.1136 0.6357 23082TIP3 H240146 6.977 2.508 1.406 -1.9858 -0.1815 -1.1075 23083TIP3 OH240147 4.897 9.595 11.320 -0.1419 0.0037 -0.1054 23083TIP3 H140148 4.819 9.638 11.286 -0.0846 -0.1808 -0.4682 23083TIP3 H240149 4.888 9.601 11.415 1.3394 3.6477 -0.0010 23084TIP3 OH240150 6.800 10.615 5.098 -0.1392 0.2357 0.3103 23084TIP3 H140151 6.848 10.532 5.099 0.6878 0.6775 -0.6635 23084TIP3 H240152 6.793 10.640 5.190 -0.5625 -0.9946 0.6287 23085TIP3 OH240153 11.746 1.501 13.585 0.3772 0.2116 0.0378 23085TIP3 H140154 11.787 1.417 13.562 2.2327 1.0536 0.1396 23085TIP3 H240155 11.763 1.558 13.510 -2.9463 -0.0780 -1.1401 23086TIP3 OH240156 7.374 10.585 13.395 0.0195 0.1651 -0.0027 23086TIP3 H140157 7.355 10.494 13.417 0.3365 -0.1636 -1.0558 23086TIP3 H240158 7.467 10.596 13.414 -0.1630 0.4719 0.7636 23087TIP3 OH240159 8.507 0.974 11.979 0.2030 0.1195 0.0932 23087TIP3 H140160 8.528 1.057 11.937 -1.0483 0.5586 0.3005 23087TIP3 H240161 8.550 0.908 11.925 0.7595 0.8635 -0.3803 23088TIP3 OH240162 2.251 8.880 3.971 -0.0328 0.5018 -0.1128 23088TIP3 H140163 2.247 8.975 3.969 2.4285 0.7046 -2.7910 23088TIP3 H240164 2.160 8.851 3.981 -0.8723 3.0890 0.3437 23089TIP3 OH240165 1.085 11.702 11.445 0.0218 0.7466 0.2432 23089TIP3 H140166 1.147 11.631 11.456 -0.0706 0.3584 -1.4853 23089TIP3 H240167 1.011 11.679 11.502 -1.1427 -1.9299 -2.1217 23090TIP3 OH240168 1.212 5.786 5.686 -0.1219 -0.3207 -0.1793 23090TIP3 H140169 1.291 5.804 5.634 -0.6654 -1.1429 -1.3410 23090TIP3 H240170 1.141 5.829 5.638 -0.9502 -2.7082 -1.2871 23091TIP3 OH240171 10.785 0.419 2.979 -0.9485 0.4449 0.0863 23091TIP3 H140172 10.745 0.349 2.928 -0.0937 -0.4536 0.6011 23091TIP3 H240173 10.828 0.374 3.052 1.1550 1.3028 -0.5349 23092TIP3 OH240174 5.127 2.480 13.834 -0.4858 0.1123 -0.2817 23092TIP3 H140175 5.223 2.485 13.842 -0.6606 1.5652 1.5260 23092TIP3 H240176 5.107 2.388 13.852 0.5606 -0.1973 -0.6188 23093TIP3 OH240177 10.499 9.661 13.211 -0.3819 0.4746 -0.2476 23093TIP3 H140178 10.516 9.585 13.267 0.3840 0.4439 -0.5149 23093TIP3 H240179 10.422 9.703 13.250 -1.6733 -1.1883 -0.8794 23094TIP3 OH240180 3.325 11.515 0.365 -0.1768 0.1038 -0.4985 23094TIP3 H140181 3.232 11.533 0.380 -0.4206 0.1779 -1.8981 23094TIP3 H240182 3.328 11.484 0.274 1.2078 0.3914 -0.5666 23095TIP3 OH240183 9.168 5.638 0.736 0.4052 -0.3092 -0.1480 23095TIP3 H140184 9.158 5.672 0.647 0.8987 -0.6311 -0.3298 23095TIP3 H240185 9.181 5.716 0.790 0.4155 -0.1344 -0.4033 23096TIP3 OH240186 4.630 0.103 4.921 -0.3097 -0.2755 -0.0489 23096TIP3 H140187 4.581 0.031 4.962 1.3007 -0.6614 1.2984 23096TIP3 H240188 4.635 0.170 4.989 -0.7191 0.6290 -0.8787 23097TIP3 OH240189 8.625 10.694 15.447 -0.0347 0.3118 -0.1677 23097TIP3 H140190 8.713 10.656 15.442 -0.5536 -0.7617 -2.0769 23097TIP3 H240191 8.595 10.671 0.074 1.4690 0.4816 0.4330 23098TIP3 OH240192 6.599 1.592 3.099 -0.7364 0.0762 0.0826 23098TIP3 H140193 6.594 1.545 3.182 -0.9059 1.8245 1.1238 23098TIP3 H240194 6.580 1.683 3.122 1.9564 1.1525 -1.3978 23099TIP3 OH240195 7.297 10.382 0.914 0.3482 0.1089 -0.3010 23099TIP3 H140196 7.377 10.389 0.862 -0.3835 -0.5589 -1.5845 23099TIP3 H240197 7.311 10.305 0.969 0.6398 0.0808 -0.4143 23100TIP3 OH240198 2.515 6.157 13.323 -0.4611 0.0506 0.6691 23100TIP3 H140199 2.600 6.200 13.330 -0.8372 0.8232 0.6326 23100TIP3 H240200 2.501 6.118 13.410 0.0577 -0.3297 0.5840 23101TIP3 OH240201 0.806 8.054 5.798 0.1469 0.4952 0.3686 23101TIP3 H140202 0.842 8.032 5.884 0.7744 -0.2332 -0.0665 23101TIP3 H240203 0.879 8.040 5.737 -0.1262 1.5433 -0.2151 23102TIP3 OH240204 0.339 9.439 12.625 -0.7433 -0.4973 0.3076 23102TIP3 H140205 0.267 9.481 12.579 -1.7958 -0.8214 1.6320 23102TIP3 H240206 0.408 9.505 12.628 -1.0142 -0.1360 -0.8261 23103TIP3 OH240207 1.513 6.108 12.531 0.5758 0.6588 -0.5999 23103TIP3 H140208 1.425 6.103 12.495 0.7780 0.4308 -1.0647 23103TIP3 H240209 1.502 6.152 12.616 -0.2632 -1.1423 0.2751 23104TIP3 OH240210 4.579 8.873 13.451 -0.6406 -0.2693 0.1730 23104TIP3 H140211 4.491 8.862 13.488 -0.1829 1.2221 1.8958 23104TIP3 H240212 4.626 8.794 13.475 -1.2416 -0.6571 0.0834 23105TIP3 OH240213 0.837 6.548 0.344 0.2624 -0.1401 -0.3531 23105TIP3 H140214 0.838 6.640 0.316 -3.6439 0.2513 0.3174 23105TIP3 H240215 0.806 6.499 0.268 0.4948 -0.6618 -0.1200 23106TIP3 OH240216 9.895 9.330 12.659 0.2548 -0.2102 0.4961 23106TIP3 H140217 9.920 9.295 12.573 -2.9225 3.1695 -2.1616 23106TIP3 H240218 9.945 9.411 12.668 -1.2598 0.7588 0.5243 23107TIP3 OH240219 2.195 6.543 0.550 0.2053 -0.2901 0.3687 23107TIP3 H140220 2.126 6.570 0.611 0.0895 -0.6112 0.3830 23107TIP3 H240221 2.161 6.463 0.510 -0.3634 0.6675 -1.1734 23108TIP3 OH240222 0.978 7.665 1.519 0.7330 -0.4683 -0.0312 23108TIP3 H140223 1.019 7.749 1.541 3.1546 -2.0446 1.9755 23108TIP3 H240224 0.976 7.664 1.424 0.8212 1.7801 -0.1052 23109TIP3 OH240225 0.761 12.039 2.202 -0.3620 -0.0764 -0.0042 23109TIP3 H140226 0.736 11.946 2.197 -2.1487 0.3958 -0.9853 23109TIP3 H240227 0.776 12.055 2.295 0.8830 -1.5489 0.0916 23110TIP3 OH240228 11.135 9.587 11.026 -0.0376 -0.2415 0.1519 23110TIP3 H140229 11.158 9.677 11.003 0.4318 -0.2526 0.5565 23110TIP3 H240230 11.219 9.546 11.046 -0.3760 -0.3161 1.5730 23111TIP3 OH240231 12.022 9.560 2.411 -0.6327 0.6765 -0.3155 23111TIP3 H140232 12.063 9.482 2.447 -0.1502 1.1648 0.2223 23111TIP3 H240233 11.933 9.532 2.390 0.6231 -1.1286 -4.0016 23112TIP3 OH240234 1.196 6.962 1.961 -0.2487 -0.1693 0.2277 23112TIP3 H140235 1.104 6.984 1.948 0.0247 0.4810 -0.6053 23112TIP3 H240236 1.214 6.987 2.052 -0.4917 1.1080 -0.0689 23113TIP3 OH240237 9.614 2.351 0.548 0.2879 -0.1929 0.4571 23113TIP3 H140238 9.596 2.260 0.525 0.9241 -0.7727 2.1361 23113TIP3 H240239 9.702 2.351 0.584 0.0927 0.9838 1.0093 23114TIP3 OH240240 1.675 3.561 0.505 -0.6186 0.8617 0.3837 23114TIP3 H140241 1.580 3.565 0.492 -0.6368 0.1757 0.2440 23114TIP3 H240242 1.696 3.468 0.501 -0.0357 0.9431 1.1523 23115TIP3 OH240243 11.633 9.787 3.559 0.4440 0.0423 0.2821 23115TIP3 H140244 11.662 9.696 3.565 0.6784 0.0572 -0.5384 23115TIP3 H240245 11.674 9.820 3.479 -0.1849 0.6726 0.2132 23116TIP3 OH240246 0.689 5.779 5.643 0.6450 -0.3731 0.5684 23116TIP3 H140247 0.754 5.849 5.650 1.2443 -0.7288 -0.9507 23116TIP3 H240248 0.612 5.822 5.606 0.1858 -0.0742 1.8117 23117TIP3 OH240249 3.326 4.510 13.525 -0.3855 -0.5165 -0.3465 23117TIP3 H140250 3.320 4.586 13.582 0.5232 0.2967 -1.2888 23117TIP3 H240251 3.259 4.524 13.458 0.3479 -0.0877 -1.0116 23118TIP3 OH240252 4.287 3.761 10.032 0.4084 -0.9485 -0.1915 23118TIP3 H140253 4.219 3.828 10.018 -0.2003 -1.3414 0.7721 23118TIP3 H240254 4.289 3.713 9.950 1.1175 0.4654 -1.0404 23119TIP3 OH240255 9.139 5.242 0.398 -0.2351 0.1118 -0.2004 23119TIP3 H140256 9.119 5.278 0.484 1.9561 0.6787 0.1207 23119TIP3 H240257 9.170 5.153 0.416 -0.4711 -0.0349 -0.4974 23120TIP3 OH240258 11.391 9.659 1.750 -0.5571 -0.1403 -0.0080 23120TIP3 H140259 11.451 9.692 1.683 -1.0707 0.3287 -0.2443 23120TIP3 H240260 11.313 9.631 1.701 -2.4800 3.5435 0.6118 23121TIP3 OH240261 9.732 9.875 12.682 -0.5285 -0.0719 -0.1473 23121TIP3 H140262 9.808 9.912 12.728 -2.1188 -0.0986 2.7268 23121TIP3 H240263 9.677 9.951 12.663 -0.4641 -0.2136 -0.9352 23122TIP3 OH240264 6.065 8.397 14.013 0.9174 0.9478 0.0943 23122TIP3 H140265 6.127 8.346 14.066 1.9841 2.6653 0.5659 23122TIP3 H240266 6.113 8.476 13.988 -1.0952 2.4119 0.5800 23123TIP3 OH240267 5.304 10.432 3.819 0.4933 -0.4884 -0.0745 23123TIP3 H140268 5.324 10.428 3.725 0.7884 -0.3442 -0.0184 23123TIP3 H240269 5.232 10.495 3.825 0.9850 0.0854 -0.1233 23124TIP3 OH240270 3.645 7.032 1.170 0.1331 0.4633 -0.0778 23124TIP3 H140271 3.601 7.084 1.103 -2.3274 -0.5744 0.6158 23124TIP3 H240272 3.690 6.963 1.121 0.1898 0.9832 -0.7747 23125TIP3 OH240273 0.983 8.959 2.798 -0.1914 0.2777 -0.3986 23125TIP3 H140274 1.030 9.017 2.738 0.6740 0.3834 0.3634 23125TIP3 H240275 0.944 9.019 2.863 -2.2630 0.2914 -1.5712 23126TIP3 OH240276 2.862 2.272 9.575 0.4964 0.1754 -0.1128 23126TIP3 H140277 2.953 2.246 9.586 0.6462 0.9676 0.6375 23126TIP3 H240278 2.845 2.330 9.648 -0.7458 -0.2970 -0.0011 23127TIP3 OH240279 6.984 8.655 10.540 -0.1899 -0.3051 -0.0591 23127TIP3 H140280 6.949 8.589 10.479 0.5276 -0.4734 -0.3033 23127TIP3 H240281 6.921 8.727 10.536 0.0363 -0.1550 -1.2933 23128TIP3 OH240282 8.293 8.667 12.590 -0.0971 -0.1741 0.3041 23128TIP3 H140283 8.355 8.646 12.661 0.8841 -0.0420 -0.4828 23128TIP3 H240284 8.219 8.609 12.605 1.1944 -2.0069 -0.0117 23129TIP3 OH240285 10.204 8.844 2.476 -0.2772 -0.2575 -0.2952 23129TIP3 H140286 10.113 8.865 2.497 -0.3750 -1.3986 0.4948 23129TIP3 H240287 10.223 8.896 2.397 -0.7857 2.0032 0.9786 23130TIP3 OH240288 9.454 0.066 4.770 0.2882 0.6666 0.2578 23130TIP3 H140289 9.421 0.114 4.694 1.1762 -0.7396 -1.0707 23130TIP3 H240290 9.379 0.059 4.829 -0.5752 1.2705 -0.7471 23131TIP3 OH240291 1.479 9.250 12.147 0.0285 0.0955 -0.6138 23131TIP3 H140292 1.572 9.234 12.156 0.3699 0.8019 -2.5375 23131TIP3 H240293 1.459 9.231 12.055 -1.5513 0.7135 -0.4411 23132TIP3 OH240294 6.850 5.148 14.031 0.3178 0.1722 0.0295 23132TIP3 H140295 6.779 5.210 14.051 -1.4050 -1.7081 0.0135 23132TIP3 H240296 6.834 5.074 14.089 2.0201 -0.5188 -0.3297 23133TIP3 OH240297 10.475 4.931 13.593 0.1500 0.2405 0.1961 23133TIP3 H140298 10.406 4.910 13.529 0.6718 -0.4345 -0.1608 23133TIP3 H240299 10.519 4.848 13.608 1.1371 0.7402 0.1259 23134TIP3 OH240300 3.514 10.628 4.393 0.1586 0.3582 -0.3391 23134TIP3 H140301 3.469 10.548 4.365 0.7622 -0.2189 0.3019 23134TIP3 H240302 3.607 10.605 4.390 0.2944 0.7084 0.8003 23135TIP3 OH240303 2.231 3.597 4.489 0.4911 0.1674 -0.4284 23135TIP3 H140304 2.225 3.502 4.500 0.4400 0.3301 1.2094 23135TIP3 H240305 2.255 3.609 4.397 3.0072 -1.5285 -0.0913 23136TIP3 OH240306 6.361 2.234 0.347 -0.1817 0.0708 -0.0706 23136TIP3 H140307 6.286 2.184 0.314 0.0949 -0.3863 -0.0195 23136TIP3 H240308 6.419 2.168 0.384 1.2185 0.1548 -1.9512 23137TIP3 OH240309 10.373 9.434 2.369 -0.0737 0.3659 -0.2491 23137TIP3 H140310 10.366 9.401 2.280 1.5517 -1.9467 0.3848 23137TIP3 H240311 10.440 9.502 2.364 -0.3664 0.6163 -0.8634 23138TIP3 OH240312 0.677 5.106 3.446 0.3797 -0.5847 0.1263 23138TIP3 H140313 0.583 5.109 3.434 0.4205 -0.9839 -0.3241 23138TIP3 H240314 0.698 5.013 3.448 0.6422 -0.5178 1.2530 23139TIP3 OH240315 10.032 7.619 13.172 -0.2011 -0.6025 0.8947 23139TIP3 H140316 9.983 7.546 13.133 -0.1464 -1.1721 1.8631 23139TIP3 H240317 10.079 7.658 13.099 1.1305 -2.6101 0.6063 23140TIP3 OH240318 1.444 11.622 14.476 -0.3449 -0.0158 -0.3153 23140TIP3 H140319 1.419 11.567 14.551 -1.6149 2.2617 1.0426 23140TIP3 H240320 1.464 11.707 14.515 -0.3400 1.0407 -2.5066 23141TIP3 OH240321 7.241 0.849 1.733 -0.0827 -0.6316 -0.1905 23141TIP3 H140322 7.266 0.783 1.668 0.2440 0.2480 -0.9898 23141TIP3 H240323 7.314 0.911 1.734 -0.9132 0.3845 -0.3763 23142TIP3 OH240324 4.095 10.504 5.452 -0.1901 0.7551 0.8859 23142TIP3 H140325 4.069 10.557 5.377 -0.2346 0.3312 0.6012 23142TIP3 H240326 4.013 10.470 5.487 -0.0430 -0.6097 -0.0334 23143TIP3 OH240327 11.834 10.513 5.286 0.5049 1.1507 0.2599 23143TIP3 H140328 11.908 10.466 5.246 0.1151 -0.3579 1.2048 23143TIP3 H240329 11.874 10.579 5.341 1.2011 0.1295 1.0210 23144TIP3 OH240330 0.653 9.580 0.969 0.3754 0.1219 -0.2967 23144TIP3 H140331 0.660 9.568 1.064 2.4972 0.6444 -0.3463 23144TIP3 H240332 0.680 9.497 0.932 -1.7007 -0.5281 -0.4895 23145TIP3 OH240333 7.996 11.721 2.850 -0.0252 -0.2264 -0.4308 23145TIP3 H140334 8.070 11.681 2.896 0.3992 -0.6287 -1.4251 23145TIP3 H240335 7.931 11.737 2.918 0.0984 -1.9181 0.1409 23146TIP3 OH240336 10.853 8.438 1.168 -0.1986 -0.4621 -0.4625 23146TIP3 H140337 10.800 8.359 1.180 -2.9467 0.8055 -3.1565 23146TIP3 H240338 10.890 8.429 1.080 -0.1116 1.0201 -0.6007 23147TIP3 OH240339 10.222 7.627 12.064 0.5228 -0.0765 -0.0426 23147TIP3 H140340 10.200 7.603 12.154 -0.1000 -1.7043 -0.5827 23147TIP3 H240341 10.221 7.722 12.063 1.2423 -0.0085 1.8319 23148TIP3 OH240342 3.076 11.995 3.403 0.4405 -0.4193 -0.2513 23148TIP3 H140343 2.994 11.954 3.376 0.0965 -0.9910 1.4843 23148TIP3 H240344 3.140 11.965 3.339 -0.5558 -0.5398 -1.2342 23149TIP3 OH240345 3.919 1.831 2.279 0.1730 -0.3442 0.2035 23149TIP3 H140346 3.920 1.792 2.366 -0.9977 -1.2726 -0.1803 23149TIP3 H240347 3.945 1.760 2.221 0.5640 0.1659 -0.2575 23150TIP3 OH240348 1.091 7.244 12.031 -0.1178 0.0947 -0.2865 23150TIP3 H140349 1.080 7.337 12.051 0.6261 0.3538 -1.0481 23150TIP3 H240350 1.131 7.242 11.944 1.6156 -0.8847 0.4720 23151TIP3 OH240351 0.445 1.601 6.278 0.5030 0.0614 0.1658 23151TIP3 H140352 0.352 1.626 6.275 0.3968 -0.4139 -0.8510 23151TIP3 H240353 0.485 1.668 6.335 -0.1461 1.3354 -0.8115 23152TIP3 OH240354 10.796 2.490 12.248 -0.7205 0.0641 0.8124 23152TIP3 H140355 10.804 2.419 12.312 -0.6334 -0.5654 0.1266 23152TIP3 H240356 10.702 2.492 12.227 -0.8482 0.6826 1.4017 23153TIP3 OH240357 10.209 4.277 13.473 0.4395 0.2265 0.2557 23153TIP3 H140358 10.254 4.284 13.388 -1.3762 -0.1010 -0.7788 23153TIP3 H240359 10.150 4.352 13.475 -2.5552 -1.9444 -0.6849 23154TIP3 OH240360 8.784 3.245 13.877 -0.9541 0.3872 -0.2163 23154TIP3 H140361 8.841 3.168 13.877 2.6224 2.7989 -0.2030 23154TIP3 H240362 8.791 3.279 13.787 -0.9665 1.6467 0.2409 23155TIP3 OH240363 1.703 0.590 0.804 0.2750 0.0023 -0.0643 23155TIP3 H140364 1.674 0.517 0.749 -0.1007 -1.2353 1.6894 23155TIP3 H240365 1.672 0.568 0.891 2.8029 0.7305 1.1197 23156TIP3 OH240366 4.054 9.565 11.481 -0.0958 0.7485 -0.4091 23156TIP3 H140367 3.979 9.609 11.521 -0.1200 1.6283 -1.3928 23156TIP3 H240368 4.098 9.522 11.555 -0.5906 1.6641 0.4469 23157TIP3 OH240369 5.690 6.906 1.606 -0.5474 -0.5798 -0.3068 23157TIP3 H140370 5.595 6.898 1.609 -0.6902 1.2181 2.2499 23157TIP3 H240371 5.706 6.987 1.557 -0.4780 0.3939 1.2719 23158TIP3 OH240372 6.184 6.275 12.076 0.1805 -0.0444 -0.1940 23158TIP3 H140373 6.219 6.347 12.024 -1.2792 0.7862 -0.0534 23158TIP3 H240374 6.132 6.223 12.015 -0.4145 0.1646 0.1226 23159TIP3 OH240375 0.656 4.296 14.685 0.2203 -0.0530 0.3077 23159TIP3 H140376 0.627 4.384 14.709 0.8685 0.2077 0.1709 23159TIP3 H240377 0.583 4.259 14.636 0.4424 0.9154 -0.8043 23160TIP3 OH240378 1.380 11.560 14.739 0.3088 0.1825 -0.0001 23160TIP3 H140379 1.333 11.643 14.744 1.0205 0.5867 0.0667 23160TIP3 H240380 1.394 11.535 14.831 1.5952 0.8625 0.0123 23161TIP3 OH240381 6.666 11.060 2.355 0.5407 0.1775 -0.4757 23161TIP3 H140382 6.645 11.012 2.435 0.3934 1.0627 0.0364 23161TIP3 H240383 6.730 11.005 2.310 1.8149 0.3626 1.0155 23162TIP3 OH240384 0.516 5.070 11.409 -0.4337 0.1326 0.0104 23162TIP3 H140385 0.569 5.076 11.487 -3.3973 1.1814 2.1366 23162TIP3 H240386 0.502 5.161 11.382 -0.5885 -0.1509 -0.9157 23163TIP3 OH240387 4.427 2.783 5.433 0.0729 1.0737 -0.6324 23163TIP3 H140388 4.383 2.818 5.512 -1.2433 -1.5018 -0.1229 23163TIP3 H240389 4.355 2.754 5.377 1.0759 0.2150 -1.5010 23164TIP3 OH240390 6.652 2.132 4.935 0.0382 -0.2179 0.0431 23164TIP3 H140391 6.736 2.124 4.980 0.8865 2.0784 -0.9514 23164TIP3 H240392 6.615 2.214 4.969 -0.9394 -0.2581 -0.8586 23165TIP3 OH240393 9.166 9.688 12.114 -0.6308 -0.5040 0.2168 23165TIP3 H140394 9.178 9.762 12.173 -1.2921 0.5380 -0.9139 23165TIP3 H240395 9.235 9.627 12.138 0.4931 0.8689 0.5902 23166TIP3 OH240396 6.764 0.748 14.088 0.2893 0.2575 -0.1839 23166TIP3 H140397 6.837 0.786 14.136 -0.0858 -0.1920 0.7634 23166TIP3 H240398 6.701 0.723 14.155 0.7060 -2.4507 -0.6870 23167TIP3 OH240399 11.651 5.032 11.285 0.6613 0.3721 0.8188 23167TIP3 H140400 11.586 4.995 11.344 -0.0487 -0.6423 -0.5329 23167TIP3 H240401 11.669 4.963 11.222 1.5272 1.3437 -0.0565 23168TIP3 OH240402 10.309 5.946 10.914 -0.4526 -0.0541 0.0572 23168TIP3 H140403 10.237 5.969 10.856 -0.5329 0.6215 0.4022 23168TIP3 H240404 10.282 5.864 10.955 0.1939 -1.2547 -1.8078 23169TIP3 OH240405 4.164 1.579 2.176 -0.0348 -0.0976 -0.3040 23169TIP3 H140406 4.234 1.598 2.239 0.4679 -2.2103 -0.1467 23169TIP3 H240407 4.096 1.537 2.229 0.0989 -1.2662 -1.0374 23170TIP3 OH240408 3.477 4.027 0.126 -0.2459 0.1038 -0.2280 23170TIP3 H140409 3.427 3.999 0.202 2.4060 0.3397 1.7566 23170TIP3 H240410 3.528 3.950 0.101 -0.2387 0.3617 -1.0389 23171TIP3 OH240411 3.673 11.714 2.071 0.6919 -0.0511 0.0482 23171TIP3 H140412 3.766 11.701 2.050 0.6311 1.6552 -1.5527 23171TIP3 H240413 3.644 11.629 2.103 2.3748 -1.1677 -1.1840 23172TIP3 OH240414 10.996 1.278 15.164 0.1913 0.4142 0.0785 23172TIP3 H140415 10.993 1.183 15.179 -2.0374 0.3094 -0.7031 23172TIP3 H240416 10.957 1.290 15.078 2.8777 1.8900 -1.0616 23173TIP3 OH240417 1.336 3.234 14.722 0.5833 -0.3751 -0.2422 23173TIP3 H140418 1.339 3.310 14.665 -0.8169 1.8784 2.4591 23173TIP3 H240419 1.287 3.168 14.673 1.0486 0.7479 -2.3080 23174TIP3 OH240420 0.897 5.275 12.886 0.3961 -0.0409 -0.0234 23174TIP3 H140421 0.870 5.194 12.928 1.5124 -0.0180 0.8009 23174TIP3 H240422 0.842 5.282 12.809 -1.9036 0.0389 1.5416 23175TIP3 OH240423 2.821 1.073 11.705 0.3628 0.5444 -0.1480 23175TIP3 H140424 2.775 0.990 11.720 1.8932 -0.3060 0.0222 23175TIP3 H240425 2.787 1.105 11.622 1.9010 -1.8225 -1.8198 23176TIP3 OH240426 0.866 0.012 11.909 -0.1051 -0.1699 0.2887 23176TIP3 H140427 0.934 12.070 11.895 -0.9069 -0.9367 -0.1220 23176TIP3 H240428 0.857 0.055 11.823 -0.1745 -0.1096 0.3260 23177TIP3 OH240429 7.655 4.081 12.539 0.0840 1.0889 0.0975 23177TIP3 H140430 7.569 4.123 12.547 -1.0442 -0.9878 -0.3633 23177TIP3 H240431 7.678 4.058 12.629 -0.2403 0.9642 0.1531 23178TIP3 OH240432 2.357 5.854 11.275 -0.6508 0.0239 0.4391 23178TIP3 H140433 2.355 5.780 11.214 -0.0043 0.7191 -0.4464 23178TIP3 H240434 2.445 5.891 11.266 -1.7668 2.5738 -1.2149 23179TIP3 OH240435 5.802 1.654 1.736 0.1662 0.1075 -0.5483 23179TIP3 H140436 5.894 1.672 1.716 -0.0884 0.2720 -1.5990 23179TIP3 H240437 5.774 1.591 1.670 -0.5171 0.1595 -0.3181 23180TIP3 OH240438 2.101 9.380 11.197 0.2666 -0.5692 0.3817 23180TIP3 H140439 2.090 9.417 11.109 -1.0621 -0.7479 0.4589 23180TIP3 H240440 2.080 9.452 11.256 0.8771 -0.5349 0.5650 23181TIP3 OH240441 1.460 9.874 10.550 0.3545 0.2541 0.3879 23181TIP3 H140442 1.512 9.945 10.587 0.9447 -0.9422 1.9300 23181TIP3 H240443 1.400 9.918 10.490 0.5923 2.0624 1.4069 23182TIP3 OH240444 5.924 5.636 3.435 0.4265 0.1072 -0.5671 23182TIP3 H140445 5.943 5.570 3.368 0.3017 -0.7487 0.2169 23182TIP3 H240446 5.833 5.618 3.461 0.5552 0.2676 0.0002 23183TIP3 OH240447 8.309 11.683 4.755 0.4138 0.1150 -0.0146 23183TIP3 H140448 8.272 11.617 4.696 -0.4428 1.2433 -0.7848 23183TIP3 H240449 8.367 11.633 4.813 -0.7930 -1.4144 -0.0633 23184TIP3 OH240450 10.508 11.391 13.064 -0.1867 -0.2464 -0.1283 23184TIP3 H140451 10.553 11.307 13.079 -0.4287 -0.2178 0.8121 23184TIP3 H240452 10.558 11.454 13.115 1.3101 0.6532 -2.4959 23185TIP3 OH240453 3.601 0.723 11.632 -0.1188 0.3588 0.0749 23185TIP3 H140454 3.588 0.663 11.559 -0.4444 -0.3179 0.6679 23185TIP3 H240455 3.569 0.807 11.600 0.2412 0.1992 -0.7344 23186TIP3 OH240456 8.549 0.895 9.243 -0.8447 -0.4017 0.6932 23186TIP3 H140457 8.592 0.813 9.266 -0.1347 0.1625 1.4182 23186TIP3 H240458 8.567 0.906 9.150 1.5100 0.3375 1.1713 23187TIP3 OH240459 5.508 10.910 11.805 0.1329 0.0185 0.4621 23187TIP3 H140460 5.563 10.867 11.871 2.2764 -0.9751 -1.8317 23187TIP3 H240461 5.493 10.843 11.739 1.8882 2.1212 -2.2700 23188TIP3 OH240462 11.451 1.673 4.984 0.8455 0.0856 0.6112 23188TIP3 H140463 11.390 1.725 4.931 0.9375 0.5859 0.9898 23188TIP3 H240464 11.536 1.686 4.942 0.5631 -1.3317 -0.4515 23189TIP3 OH240465 2.408 9.171 4.901 0.4140 -0.3697 -0.7743 23189TIP3 H140466 2.423 9.254 4.857 0.3234 -0.8756 -1.7778 23189TIP3 H240467 2.316 9.174 4.927 0.7170 0.3381 0.2848 23190TIP3 OH240468 9.058 4.205 12.210 0.1251 -0.2810 0.0984 23190TIP3 H140469 9.007 4.146 12.266 0.9399 0.1314 1.3211 23190TIP3 H240470 9.142 4.213 12.255 1.0774 -0.4892 -1.5760 23191TIP3 OH240471 8.761 2.365 10.813 -0.5800 -0.3074 -0.3707 23191TIP3 H140472 8.756 2.339 10.721 1.2092 0.5920 -0.7819 23191TIP3 H240473 8.839 2.321 10.847 -0.4672 0.4058 0.3393 23192TIP3 OH240474 1.794 3.228 11.728 -0.1786 -0.2344 -0.7583 23192TIP3 H140475 1.754 3.142 11.715 -1.7629 -0.0858 2.3842 23192TIP3 H240476 1.842 3.221 11.810 -0.6122 1.9385 -0.2500 23193TIP3 OH240477 6.160 3.816 10.988 -0.1301 -0.0095 0.1175 23193TIP3 H140478 6.174 3.800 10.895 0.0221 1.2510 -0.0965 23193TIP3 H240479 6.138 3.909 10.993 -1.3504 -0.3252 1.2165 23194TIP3 OH240480 5.811 9.056 11.570 0.0570 -0.5060 -0.2558 23194TIP3 H140481 5.822 9.130 11.630 1.1106 -1.8483 1.3160 23194TIP3 H240482 5.874 9.071 11.500 -0.4589 0.5705 -0.5080 23195TIP3 OH240483 1.669 9.635 12.189 0.5466 -0.3641 0.2769 23195TIP3 H140484 1.624 9.715 12.164 -0.7185 -0.6895 1.3911 23195TIP3 H240485 1.683 9.643 12.283 1.4598 -0.9569 0.2064 23196TIP3 OH240486 3.079 2.756 4.777 -0.6291 -0.0448 0.6717 23196TIP3 H140487 3.025 2.715 4.845 -0.9207 -0.0912 0.4128 23196TIP3 H240488 3.027 2.830 4.747 -1.8843 -1.7005 -1.5920 23197TIP3 OH240489 2.558 2.346 3.906 -0.0312 0.2077 0.1057 23197TIP3 H140490 2.484 2.303 3.946 -0.4613 0.9780 0.1534 23197TIP3 H240491 2.548 2.328 3.812 -1.3182 1.8239 -0.1106 23198TIP3 OH240492 10.242 9.889 0.551 0.4202 -0.7720 -0.4018 23198TIP3 H140493 10.239 9.865 0.643 -0.2948 0.4624 -0.0712 23198TIP3 H240494 10.248 9.806 0.504 -0.9641 -1.5453 0.6885 23199TIP3 OH240495 12.002 8.763 12.290 -0.0147 0.4374 -0.0532 23199TIP3 H140496 11.913 8.761 12.327 -0.0902 1.4799 -0.1507 23199TIP3 H240497 12.056 8.799 12.360 0.8985 -2.7577 1.0490 23200TIP3 OH240498 8.490 2.398 9.462 -0.1739 -0.0090 -0.0763 23200TIP3 H140499 8.447 2.479 9.492 0.5350 -0.2403 1.6677 23200TIP3 H240500 8.570 2.393 9.514 0.2063 -1.4194 -0.7574 23201TIP3 OH240501 11.935 2.936 14.666 0.3991 -0.3184 -0.0831 23201TIP3 H140502 11.861 2.883 14.636 -1.1655 2.0456 -0.6676 23201TIP3 H240503 11.910 2.966 14.754 2.2241 -2.1570 1.1776 23202TIP3 OH240504 1.183 9.006 3.299 0.4565 -0.1144 0.2799 23202TIP3 H140505 1.191 9.098 3.272 -1.6550 -0.1923 -0.8098 23202TIP3 H240506 1.138 8.964 3.226 -0.5805 -1.5377 1.6769 23203TIP3 OH240507 9.925 11.566 3.126 -0.2269 0.6618 0.0830 23203TIP3 H140508 9.847 11.531 3.084 -0.5476 1.0943 0.3153 23203TIP3 H240509 9.898 11.582 3.217 0.5878 -0.7184 0.5971 23204TIP3 OH240510 6.711 9.568 12.177 0.2033 -0.0815 -0.4584 23204TIP3 H140511 6.675 9.580 12.265 0.3111 0.3820 -0.4766 23204TIP3 H240512 6.634 9.551 12.122 0.0415 0.6121 -0.4464 23205TIP3 OH240513 0.120 6.340 5.062 -0.1184 -0.1467 -0.0877 23205TIP3 H140514 0.123 6.317 4.969 -0.5525 0.9192 -0.3854 23205TIP3 H240515 0.123 6.256 5.108 -1.5465 -0.7960 -1.1085 23206TIP3 OH240516 2.431 11.476 15.366 0.5918 0.0292 -1.0237 23206TIP3 H140517 2.372 11.549 15.384 1.3234 1.0319 -2.4715 23206TIP3 H240518 2.395 11.403 15.416 -0.6465 1.1499 -0.2001 23207TIP3 OH240519 5.494 4.932 5.228 0.1613 0.1261 0.3110 23207TIP3 H140520 5.539 4.848 5.235 -0.6058 -0.3941 -0.7559 23207TIP3 H240521 5.475 4.942 5.135 -2.6158 -0.0785 0.7704 23208TIP3 OH240522 9.148 0.914 9.166 0.0428 -0.4041 -0.6585 23208TIP3 H140523 9.144 0.822 9.190 -1.7962 0.1643 1.5281 23208TIP3 H240524 9.241 0.930 9.147 0.4369 -2.5913 -0.7576 23209TIP3 OH240525 1.161 2.870 10.274 -0.4291 0.4224 -0.1920 23209TIP3 H140526 1.153 2.922 10.194 -1.4876 2.2173 1.0005 23209TIP3 H240527 1.236 2.908 10.320 -0.0216 -0.3900 -0.1703 23210TIP3 OH240528 10.794 1.663 11.360 -0.0203 -0.5027 0.1151 23210TIP3 H140529 10.821 1.701 11.277 -0.3957 0.1333 0.2762 23210TIP3 H240530 10.700 1.648 11.350 -0.3714 0.9712 0.9410 23211TIP3 OH240531 11.806 9.770 10.550 -0.4387 0.0249 0.8239 23211TIP3 H140532 11.873 9.784 10.483 -0.5357 0.4339 0.8125 23211TIP3 H240533 11.797 9.675 10.556 0.8108 -0.0720 1.4785 23212TIP3 OH240534 6.874 2.211 11.005 -0.0435 0.2433 0.2370 23212TIP3 H140535 6.903 2.291 11.048 -0.1658 1.0249 -1.0638 23212TIP3 H240536 6.951 2.154 11.007 1.2059 1.7035 -1.8030 23213TIP3 OH240537 4.526 2.491 15.084 0.1683 0.3768 -0.0466 23213TIP3 H140538 4.619 2.483 15.106 -0.0098 1.9542 1.5222 23213TIP3 H240539 4.520 2.576 15.040 -0.5071 0.1415 -0.4245 23214TIP3 OH240540 0.794 3.009 14.151 0.1684 0.5710 0.2042 23214TIP3 H140541 0.865 2.952 14.122 0.2045 0.2838 0.8587 23214TIP3 H240542 0.822 3.043 14.235 -0.5036 0.3842 0.5142 23215TIP3 OH240543 10.941 4.298 1.501 0.2140 -0.0514 0.0041 23215TIP3 H140544 10.946 4.236 1.428 -0.5255 -0.1157 0.0063 23215TIP3 H240545 10.998 4.371 1.474 1.5658 -0.9703 0.2573 23216TIP3 OH240546 11.530 11.394 3.107 -0.0918 -0.1344 0.0505 23216TIP3 H140547 11.442 11.433 3.110 -0.2711 -0.1890 -2.6084 23216TIP3 H240548 11.589 11.470 3.101 -0.0526 -0.1401 0.3410 23217TIP3 OH240549 5.331 10.936 1.497 0.0032 -1.0756 -0.4592 23217TIP3 H140550 5.344 11.026 1.469 -0.3524 -1.1681 -0.9401 23217TIP3 H240551 5.282 10.895 1.425 0.1767 -1.6552 -0.2566 23218TIP3 OH240552 6.909 1.392 14.077 0.8045 -0.4085 -0.6299 23218TIP3 H140553 6.968 1.466 14.091 0.9667 -0.3891 -1.3814 23218TIP3 H240554 6.947 1.321 14.128 1.0434 -0.1750 -0.4791 23219TIP3 OH240555 6.985 2.675 13.996 0.2419 -0.0186 -0.3047 23219TIP3 H140556 6.891 2.666 14.008 0.0892 1.2346 -0.4385 23219TIP3 H240557 7.022 2.654 14.082 -0.1570 -0.4948 -0.2482 23220TIP3 OH240558 6.477 8.163 14.463 0.4367 0.0399 0.5558 23220TIP3 H140559 6.439 8.077 14.444 -1.6772 0.5468 2.1207 23220TIP3 H240560 6.535 8.180 14.389 -0.5838 -1.8900 -0.7846 23221TIP3 OH240561 1.315 10.912 3.313 0.3678 -0.0884 0.0938 23221TIP3 H140562 1.372 10.989 3.315 -0.5392 0.5854 2.1152 23221TIP3 H240563 1.227 10.946 3.327 -0.0807 -1.4775 0.8625 23222TIP3 OH240564 1.903 7.287 15.024 -0.0506 -0.7015 0.2723 23222TIP3 H140565 1.872 7.353 14.962 0.0333 0.4200 1.3757 23222TIP3 H240566 1.851 7.209 15.004 -2.5797 0.6699 1.0644 23223TIP3 OH240567 2.026 7.875 12.012 0.0431 0.2385 -0.2382 23223TIP3 H140568 1.985 7.846 11.930 0.2344 0.4137 -0.3970 23223TIP3 H240569 2.117 7.893 11.988 0.1657 0.0336 0.0728 23224TIP3 OH240570 0.423 10.785 1.749 0.3516 -0.0952 0.3970 23224TIP3 H140571 0.349 10.844 1.747 0.3859 -0.0642 -0.2494 23224TIP3 H240572 0.488 10.828 1.805 1.5450 1.9189 -2.2976 23225TIP3 OH240573 8.912 1.428 11.285 -0.1861 -0.3734 0.6615 23225TIP3 H140574 8.975 1.493 11.254 1.7829 -2.7609 -0.7602 23225TIP3 H240575 8.830 1.452 11.241 0.5495 0.9304 -0.0754 23226TIP3 OH240576 7.769 7.127 5.265 0.1041 -0.1778 -0.5512 23226TIP3 H140577 7.705 7.171 5.209 -0.2359 -0.9762 -0.8044 23226TIP3 H240578 7.840 7.190 5.274 -0.6574 0.6777 -0.3672 23227TIP3 OH240579 5.666 0.993 13.684 0.2958 -0.2421 0.2152 23227TIP3 H140580 5.663 0.928 13.613 -0.2373 1.4085 -1.3378 23227TIP3 H240581 5.716 1.066 13.648 -3.1432 2.2596 0.0417 23228TIP3 OH240582 6.702 6.444 13.451 -0.1966 0.1337 0.2635 23228TIP3 H140583 6.743 6.479 13.372 -0.6270 1.5947 0.6519 23228TIP3 H240584 6.619 6.406 13.421 -0.9945 1.8666 0.1448 23229TIP3 OH240585 1.476 3.714 3.433 0.3464 0.2434 -0.0827 23229TIP3 H140586 1.517 3.772 3.369 -0.8684 1.8280 0.5285 23229TIP3 H240587 1.383 3.714 3.410 0.1658 -0.6200 0.5838 23230TIP3 OH240588 10.264 11.862 12.847 -0.2020 -0.1804 0.1658 23230TIP3 H140589 10.177 11.842 12.881 -0.6070 1.4853 0.2018 23230TIP3 H240590 10.323 11.843 12.920 -0.5105 -1.3544 0.1314 23231TIP3 OH240591 3.045 11.764 1.938 -0.1568 -0.0374 -0.7737 23231TIP3 H140592 3.025 11.800 2.024 0.1190 0.1117 -0.7733 23231TIP3 H240593 3.045 11.669 1.951 -0.8204 -0.0418 -0.7620 23232TIP3 OH240594 3.983 1.401 5.493 -0.9799 0.8744 0.1464 23232TIP3 H140595 3.977 1.359 5.579 1.4644 -1.0388 -0.4971 23232TIP3 H240596 4.064 1.451 5.496 -0.5539 0.3283 -1.1727 23233TIP3 OH240597 1.472 4.779 1.221 0.5197 0.2945 0.1085 23233TIP3 H140598 1.532 4.803 1.151 0.1008 1.0821 0.0105 23233TIP3 H240599 1.398 4.838 1.211 -0.4015 -0.8286 0.0813 23234TIP3 OH240600 5.434 0.660 4.807 0.0633 -0.3691 0.3663 23234TIP3 H140601 5.361 0.600 4.791 -0.7499 0.7785 -0.3959 23234TIP3 H240602 5.497 0.641 4.737 -0.9038 0.7033 -0.8404 23235TIP3 OH240603 2.960 1.112 12.518 0.1345 0.1690 0.3447 23235TIP3 H140604 2.901 1.181 12.548 1.3663 1.2924 0.2642 23235TIP3 H240605 3.002 1.148 12.440 0.6887 -0.7372 0.2075 23236TIP3 OH240606 7.693 4.292 1.742 -0.2649 -0.1130 -0.4434 23236TIP3 H140607 7.753 4.220 1.726 1.1037 0.7236 0.6802 23236TIP3 H240608 7.611 4.266 1.699 1.2816 -0.6373 -3.3750 23237TIP3 OH240609 3.856 11.376 14.777 -0.5333 -0.7327 -0.4147 23237TIP3 H140610 3.864 11.285 14.806 0.1595 0.0880 2.3156 23237TIP3 H240611 3.937 11.418 14.807 -1.2999 1.0022 -0.6224 23238TIP3 OH240612 3.809 3.586 1.296 -0.3619 0.2231 0.1581 23238TIP3 H140613 3.749 3.648 1.255 -0.4407 1.2680 1.7459 23238TIP3 H240614 3.754 3.512 1.321 -1.2399 1.4884 2.2756 23239TIP3 OH240615 8.909 4.161 4.237 -0.0515 0.3850 -0.3310 23239TIP3 H140616 8.934 4.211 4.160 -1.1320 1.1734 -0.1820 23239TIP3 H240617 8.967 4.193 4.306 -1.5262 2.3361 0.0604 23240TIP3 OH240618 1.250 6.536 13.858 -0.4320 0.3606 0.0184 23240TIP3 H140619 1.180 6.589 13.820 0.9535 0.5567 -2.4374 23240TIP3 H240620 1.209 6.495 13.934 -2.9652 1.0998 -0.8215 23241TIP3 OH240621 2.688 5.324 13.507 -0.0816 0.5106 -0.0315 23241TIP3 H140622 2.677 5.419 13.512 -1.3606 0.4018 -0.2624 23241TIP3 H240623 2.637 5.290 13.581 -1.6191 -0.0703 -1.2841 23242TIP3 OH240624 0.337 8.744 12.030 -0.4019 0.2083 -0.1975 23242TIP3 H140625 0.410 8.779 12.081 1.7782 -1.1629 -2.1937 23242TIP3 H240626 0.309 8.818 11.975 0.4840 0.3671 -0.4493 23243TIP3 OH240627 4.015 2.043 2.061 -0.1541 -0.1484 -0.0256 23243TIP3 H140628 4.013 1.952 2.031 0.2160 -0.1395 -0.0866 23243TIP3 H240629 3.927 2.059 2.094 -0.5621 -0.1811 -1.0523 23244TIP3 OH240630 7.376 11.371 1.162 0.0226 -0.0857 0.3861 23244TIP3 H140631 7.361 11.340 1.251 0.2577 -0.8278 0.1743 23244TIP3 H240632 7.458 11.420 1.166 -1.0379 1.7354 1.0067 23245TIP3 OH240633 8.635 2.905 3.997 0.1366 -0.1371 -0.1521 23245TIP3 H140634 8.547 2.941 3.987 0.0101 -0.2203 0.5709 23245TIP3 H240635 8.621 2.811 4.010 0.3828 -0.2663 -0.8153 23246TIP3 OH240636 0.786 2.542 0.253 0.2149 -0.7109 -0.2280 23246TIP3 H140637 0.836 2.602 0.308 -0.2991 -1.3345 0.9576 23246TIP3 H240638 0.848 2.473 0.229 0.3074 -0.7211 0.0369 23247TIP3 OH240639 10.959 5.124 11.403 0.1892 0.2759 -0.0377 23247TIP3 H140640 10.900 5.199 11.410 -1.8228 -1.2949 0.8485 23247TIP3 H240641 11.002 5.120 11.488 0.5803 0.6259 -0.2143 23248TIP3 OH240642 6.941 9.515 0.178 0.6295 0.7327 0.4247 23248TIP3 H140643 6.970 9.515 0.087 0.8925 -2.8242 0.3600 23248TIP3 H240644 7.016 9.479 0.227 -0.5151 -0.2157 1.5535 23249TIP3 OH240645 5.062 3.012 13.144 -0.2520 0.0598 0.1612 23249TIP3 H140646 5.118 2.947 13.187 1.6578 0.3640 -1.7425 23249TIP3 H240647 5.042 2.975 13.059 -0.1261 1.4359 -0.4951 23250TIP3 OH240648 7.024 9.604 4.026 -0.1022 0.3155 -0.6053 23250TIP3 H140649 7.027 9.651 4.109 2.0233 -0.6831 -0.0496 23250TIP3 H240650 6.978 9.663 3.967 0.9313 2.3509 0.5122 23251TIP3 OH240651 1.169 1.509 10.313 -0.5612 0.3394 0.3821 23251TIP3 H140652 1.240 1.445 10.321 -1.6808 -1.2574 -1.4499 23251TIP3 H240653 1.210 1.584 10.269 0.1910 -0.2046 0.1329 23252TIP3 OH240654 9.361 9.191 12.547 0.0016 0.9513 -1.1678 23252TIP3 H140655 9.387 9.106 12.512 -0.3498 0.8960 -1.2933 23252TIP3 H240656 9.408 9.197 12.630 0.1004 0.6760 -1.2012 23253TIP3 OH240657 6.892 0.010 1.070 0.0827 -0.3943 -0.4723 23253TIP3 H140658 6.805 0.043 1.046 1.3919 2.5835 -1.5899 23253TIP3 H240659 6.875 12.071 1.141 -2.8755 0.9892 0.1929 23254TIP3 OH240660 8.967 0.238 0.823 -0.4939 -0.0251 0.2608 23254TIP3 H140661 8.992 0.288 0.746 0.0835 0.4497 0.7545 23254TIP3 H240662 8.872 0.227 0.815 -0.5878 0.9371 0.0221 23255TIP3 OH240663 4.932 0.974 10.547 0.2560 -0.5038 0.3958 23255TIP3 H140664 4.901 0.908 10.609 0.9317 0.4329 1.7838 23255TIP3 H240665 4.878 1.051 10.564 0.9787 0.0155 0.3767 23256TIP3 OH240666 8.145 3.014 15.013 0.3657 0.2081 0.1828 23256TIP3 H140667 8.196 3.096 15.016 -0.9391 1.0110 2.5260 23256TIP3 H240668 8.168 2.969 15.094 -0.9761 -0.4548 0.2132 23257TIP3 OH240669 7.562 3.764 14.335 -0.4828 -0.0161 0.0717 23257TIP3 H140670 7.513 3.845 14.347 -1.8314 -0.4698 -1.9589 23257TIP3 H240671 7.503 3.694 14.364 0.7773 -0.3181 2.0959 23258TIP3 OH240672 2.976 0.884 12.369 0.1368 -0.1597 -0.5908 23258TIP3 H140673 2.961 0.934 12.449 1.8163 2.3030 -1.6964 23258TIP3 H240674 3.066 0.853 12.376 -0.7309 -2.7547 -0.1462 23259TIP3 OH240675 0.917 5.815 10.733 -0.3599 -0.1719 0.0202 23259TIP3 H140676 0.897 5.771 10.816 2.5404 -0.9047 0.4363 23259TIP3 H240677 1.003 5.781 10.708 0.8017 3.2015 -1.0825 23260TIP3 OH240678 1.354 6.318 12.267 -0.4845 0.3922 0.3178 23260TIP3 H140679 1.447 6.324 12.245 -0.5508 0.8823 0.1525 23260TIP3 H240680 1.312 6.383 12.210 -0.9961 -0.2006 0.0062 23261TIP3 OH240681 11.565 0.927 12.527 0.1612 -0.4811 0.0160 23261TIP3 H140682 11.566 0.844 12.480 1.3754 -1.4607 1.6552 23261TIP3 H240683 11.475 0.960 12.517 -0.1636 -1.6555 -1.1787 23262TIP3 OH240684 4.298 0.150 12.923 0.6669 -0.1047 0.3963 23262TIP3 H140685 4.304 0.112 13.011 -0.2627 -0.7910 0.1753 23262TIP3 H240686 4.280 0.075 12.866 -0.9950 0.6082 -0.0789 23263TIP3 OH240687 3.469 2.174 3.534 0.0590 -0.4297 -0.4006 23263TIP3 H140688 3.543 2.225 3.566 -2.5648 2.7233 1.1924 23263TIP3 H240689 3.453 2.205 3.445 -0.9383 0.9005 0.2207 23264TIP3 OH240690 1.111 2.382 13.621 -0.5868 -0.1970 -0.2704 23264TIP3 H140691 1.110 2.421 13.709 1.3717 -0.1390 -0.2296 23264TIP3 H240692 1.165 2.442 13.569 -1.0836 -0.6335 -1.3247 23265TIP3 OH240693 5.317 11.766 12.751 -0.3453 -0.3115 -1.0030 23265TIP3 H140694 5.345 11.678 12.776 -0.0588 -0.3067 -1.2861 23265TIP3 H240695 5.396 11.806 12.714 0.0535 0.7408 0.8755 23266TIP3 OH240696 9.761 0.328 11.106 -0.6883 -0.1764 -0.0334 23266TIP3 H140697 9.738 0.329 11.198 0.3283 -2.0151 0.3103 23266TIP3 H240698 9.843 0.278 11.102 -1.2309 -1.0408 -2.0199 23267TIP3 OH240699 0.811 6.607 12.484 0.1118 1.1583 -0.3315 23267TIP3 H140700 0.899 6.573 12.500 -0.1120 0.8678 0.3333 23267TIP3 H240701 0.798 6.597 12.390 0.0086 -0.7566 -0.1555 23268TIP3 OH240702 0.432 9.159 1.806 -0.0196 -0.1850 0.5476 23268TIP3 H140703 0.514 9.208 1.802 -0.0288 -0.2100 0.0032 23268TIP3 H240704 0.404 9.151 1.715 0.0741 -1.3722 0.6042 23269TIP3 OH240705 10.381 1.474 1.354 0.5752 -0.1367 -0.1399 23269TIP3 H140706 10.410 1.549 1.302 1.7742 -0.3189 0.2358 23269TIP3 H240707 10.293 1.498 1.382 0.3842 0.4984 -1.2121 23270TIP3 OH240708 10.816 0.177 13.093 -0.3953 -0.7211 0.2683 23270TIP3 H140709 10.862 0.123 13.029 0.2116 -0.1970 0.2575 23270TIP3 H240710 10.724 0.153 13.082 -0.1721 -1.5324 0.0587 23271TIP3 OH240711 0.158 7.407 14.036 -0.5116 -0.2034 0.2830 23271TIP3 H140712 0.252 7.415 14.051 -0.1525 -0.5729 -1.5192 23271TIP3 H240713 0.118 7.423 14.121 0.9418 3.6992 0.4012 23272TIP3 OH240714 3.869 11.228 14.072 0.3357 0.2422 0.2296 23272TIP3 H140715 3.803 11.223 14.141 -0.6639 -0.5612 -0.7469 23272TIP3 H240716 3.947 11.189 14.111 0.3996 1.5693 1.5325 23273TIP3 OH240717 2.080 7.377 2.051 0.4297 -0.2169 -0.1158 23273TIP3 H140718 2.164 7.348 2.016 1.4728 0.9708 1.2982 23273TIP3 H240719 2.097 7.464 2.088 -1.6238 0.4410 -0.5406 23274TIP3 OH240720 10.858 5.883 1.510 -0.1161 -0.5404 -0.5326 23274TIP3 H140721 10.786 5.945 1.501 -0.6717 -1.0013 0.5733 23274TIP3 H240722 10.862 5.863 1.604 -0.2378 -2.4923 -0.8914 23275TIP3 OH240723 4.538 9.272 11.174 -0.3525 0.0165 0.3834 23275TIP3 H140724 4.618 9.220 11.180 -1.1426 -1.1331 1.3379 23275TIP3 H240725 4.492 9.237 11.098 -0.1644 0.3896 0.0916 23276TIP3 OH240726 2.878 6.357 1.391 -0.4440 0.1459 -0.6127 23276TIP3 H140727 2.809 6.418 1.416 1.6984 3.0556 -1.1821 23276TIP3 H240728 2.926 6.341 1.472 0.1212 0.8180 -0.8041 23277TIP3 OH240729 6.183 11.400 12.958 0.0772 -0.1328 0.6868 23277TIP3 H140730 6.199 11.476 12.902 -0.9515 -0.2725 0.1698 23277TIP3 H240731 6.136 11.435 13.033 1.3729 0.0392 1.4429 23278TIP3 OH240732 9.451 0.600 13.396 0.3572 -1.0955 0.5348 23278TIP3 H140733 9.417 0.621 13.484 0.9433 -1.3766 0.8327 23278TIP3 H240734 9.544 0.623 13.400 0.3096 -0.7616 -0.1377 23279TIP3 OH240735 0.300 1.961 4.088 -0.5461 -0.4748 -0.2965 23279TIP3 H140736 0.280 1.960 3.995 -3.9016 2.8347 0.1348 23279TIP3 H240737 0.381 2.011 4.095 0.7827 -2.3658 -1.4366 23280TIP3 OH240738 7.931 0.149 2.045 0.0504 -0.9209 -0.5846 23280TIP3 H140739 7.987 0.226 2.044 -0.0683 -0.8265 -0.2773 23280TIP3 H240740 7.961 0.099 2.121 0.0854 -1.1463 -0.7457 23281TIP3 OH240741 9.018 2.445 14.307 0.3136 0.2137 -0.0125 23281TIP3 H140742 8.970 2.376 14.261 -1.5689 2.9185 -2.4930 23281TIP3 H240743 9.101 2.453 14.260 -1.3304 2.5129 -2.8292 23282TIP3 OH240744 1.298 6.676 2.108 -0.0855 0.3944 -0.4073 23282TIP3 H140745 1.255 6.614 2.167 1.5684 -0.1464 0.3114 23282TIP3 H240746 1.234 6.692 2.039 -1.6334 0.1175 0.8959 23283TIP3 OH240747 7.559 10.002 2.755 0.1990 -0.3040 0.4920 23283TIP3 H140748 7.517 9.977 2.673 1.9083 -0.1869 -0.4491 23283TIP3 H240749 7.567 9.920 2.803 -0.5815 -0.4088 0.4666 23284TIP3 OH240750 6.757 7.424 2.910 0.6811 0.0608 0.2540 23284TIP3 H140751 6.727 7.453 2.996 0.8261 0.0790 0.2996 23284TIP3 H240752 6.836 7.372 2.928 1.3521 0.9728 0.0564 23285TIP3 OH240753 11.505 8.685 14.573 -0.1887 0.5570 0.0107 23285TIP3 H140754 11.566 8.756 14.552 -0.9409 1.5184 0.9507 23285TIP3 H240755 11.525 8.617 14.509 1.0534 1.3167 -0.4605 23286TIP3 OH240756 6.543 6.766 5.270 0.1447 0.1861 -0.1987 23286TIP3 H140757 6.632 6.788 5.297 -0.5247 2.3298 0.5357 23286TIP3 H240758 6.498 6.851 5.265 -2.0737 -0.8779 0.2692 23287TIP3 OH240759 1.520 11.849 12.321 0.0319 -0.0434 -0.1121 23287TIP3 H140760 1.607 11.885 12.339 0.0544 -0.7491 1.2849 23287TIP3 H240761 1.470 11.867 12.400 -0.8713 -0.3260 -0.6072 23288TIP3 OH240762 7.475 9.857 1.433 0.2200 -0.3018 0.3999 23288TIP3 H140763 7.449 9.765 1.438 -0.0712 -0.4718 -2.3397 23288TIP3 H240764 7.394 9.906 1.451 0.0487 -0.6162 0.4928 23289TIP3 OH240765 8.490 6.813 13.030 -0.1781 0.1904 -0.0545 23289TIP3 H140766 8.464 6.788 13.119 -2.4798 -1.3032 -1.0715 23289TIP3 H240767 8.576 6.772 13.018 -0.3280 -0.5086 1.0895 23290TIP3 OH240768 12.102 6.463 1.832 -0.4143 0.1182 -0.5851 23290TIP3 H140769 0.056 6.487 1.781 0.2448 -0.8529 -0.0620 23290TIP3 H240770 12.071 6.546 1.868 3.0413 0.1881 2.9462 23291TIP3 OH240771 7.397 4.420 9.439 0.4620 0.2648 -0.5400 23291TIP3 H140772 7.432 4.333 9.459 -0.0921 0.4368 1.3631 23291TIP3 H240773 7.325 4.432 9.501 0.4310 2.0146 -0.8643 23292TIP3 OH240774 3.045 1.536 1.200 -0.3919 -0.0125 0.5908 23292TIP3 H140775 3.058 1.443 1.180 -0.6196 0.2621 -0.9725 23292TIP3 H240776 3.019 1.575 1.116 -1.5225 1.2345 1.4797 23293TIP3 OH240777 9.183 0.142 2.866 -0.2682 0.4923 0.1446 23293TIP3 H140778 9.196 0.164 2.773 0.9704 1.2199 0.4712 23293TIP3 H240779 9.178 0.227 2.909 -2.2851 0.1917 0.5928 23294TIP3 OH240780 6.426 8.416 11.494 -0.4901 -0.2254 -0.1341 23294TIP3 H140781 6.397 8.487 11.551 0.6470 -0.3185 0.5756 23294TIP3 H240782 6.441 8.459 11.409 1.2292 0.6420 0.5544 23295TIP3 OH240783 7.330 10.978 3.883 0.5310 0.0069 0.0511 23295TIP3 H140784 7.262 10.962 3.818 2.3620 -0.7277 -1.7970 23295TIP3 H240785 7.319 11.069 3.908 -0.9594 -0.0376 -0.3695 23296TIP3 OH240786 11.201 4.465 6.233 -0.2324 0.0899 -0.5381 23296TIP3 H140787 11.186 4.454 6.139 -0.5928 -0.6680 -0.4047 23296TIP3 H240788 11.153 4.392 6.273 1.1223 -0.4567 0.1359 23297TIP3 OH240789 3.784 6.393 4.866 -0.3183 0.0611 -0.9794 23297TIP3 H140790 3.713 6.438 4.911 0.3612 1.5397 -1.3547 23297TIP3 H240791 3.756 6.387 4.775 0.2767 1.1815 -1.2477 23298TIP3 OH240792 5.883 9.687 13.020 -0.3872 -0.5049 -0.1275 23298TIP3 H140793 5.790 9.683 12.998 -0.7254 1.1437 0.8549 23298TIP3 H240794 5.885 9.690 13.116 0.6910 -0.6872 -0.1322 23299TIP3 OH240795 3.154 12.002 10.030 0.2625 -0.0826 -0.3067 23299TIP3 H140796 3.059 12.010 10.038 0.2544 -1.0597 0.6654 23299TIP3 H240797 3.189 12.054 10.103 0.3709 -2.2501 1.2801 23300TIP3 OH240798 11.247 4.286 1.149 0.1700 -0.1430 -0.5732 23300TIP3 H140799 11.234 4.240 1.066 -1.2178 -0.2815 -0.2945 23300TIP3 H240800 11.175 4.257 1.204 2.0206 -1.4552 1.3305 23301TIP3 OH240801 4.830 10.572 1.907 0.0477 -0.6320 0.0229 23301TIP3 H140802 4.838 10.631 1.982 -1.5091 -0.9342 0.4655 23301TIP3 H240803 4.737 10.575 1.884 0.4539 -0.7052 -1.7818 23302TIP3 OH240804 6.045 10.159 3.112 -0.2574 0.9823 -0.4437 23302TIP3 H140805 6.013 10.146 3.023 -1.2510 -2.0021 0.2301 23302TIP3 H240806 5.974 10.129 3.168 0.7140 1.8675 1.3664 23303TIP3 OH240807 10.378 5.765 1.951 0.7047 0.0405 0.0942 23303TIP3 H140808 10.376 5.832 1.884 1.3073 1.4408 1.4293 23303TIP3 H240809 10.399 5.811 2.032 -1.0967 -1.3822 1.4934 23304TIP3 OH240810 4.595 4.350 3.461 -0.1853 -0.4386 -0.1747 23304TIP3 H140811 4.563 4.359 3.551 -0.9232 -0.2138 -0.4563 23304TIP3 H240812 4.572 4.261 3.436 -0.9829 -0.1456 -0.5195 23305TIP3 OH240813 4.481 0.990 3.317 -0.0689 0.0327 0.5711 23305TIP3 H140814 4.407 0.934 3.295 1.1961 -1.2777 -0.4999 23305TIP3 H240815 4.554 0.957 3.264 1.2949 1.2797 1.5734 23306TIP3 OH240816 5.928 5.787 14.077 -0.3728 0.7462 -0.0652 23306TIP3 H140817 5.929 5.812 14.170 -1.1155 -1.5194 0.6167 23306TIP3 H240818 5.876 5.708 14.074 0.4601 0.2054 -2.3038 23307TIP3 OH240819 2.646 9.510 4.857 -0.9040 0.8125 -0.1213 23307TIP3 H140820 2.613 9.582 4.910 -2.6514 2.2660 -2.9722 23307TIP3 H240821 2.568 9.463 4.827 0.1345 -1.4895 0.5446 23308TIP3 OH240822 1.862 6.306 1.281 -0.1044 -0.0173 0.5573 23308TIP3 H140823 1.872 6.310 1.376 -0.2593 -1.5598 0.6683 23308TIP3 H240824 1.813 6.224 1.266 0.1279 0.0875 -0.8606 23309TIP3 OH240825 5.252 3.277 4.013 0.2000 0.2169 -0.5984 23309TIP3 H140826 5.267 3.365 3.977 -0.4401 0.3713 -0.4945 23309TIP3 H240827 5.216 3.292 4.100 0.6421 -0.1576 -0.3464 23310TIP3 OH240828 7.192 5.666 11.558 -0.0736 0.1001 -0.1905 23310TIP3 H140829 7.209 5.758 11.579 -0.7944 0.4492 -1.0415 23310TIP3 H240830 7.275 5.622 11.571 0.4946 1.0318 -0.5542 23311TIP3 OH240831 10.187 4.570 13.463 0.9855 -0.0240 0.2214 23311TIP3 H140832 10.100 4.581 13.501 0.9008 1.4608 -0.3607 23311TIP3 H240833 10.216 4.658 13.442 3.1920 -0.3505 1.5816 23312TIP3 OH240834 11.481 12.043 10.272 0.1072 0.1192 -0.2086 23312TIP3 H140835 11.398 12.085 10.252 0.9475 2.3248 0.5504 23312TIP3 H240836 11.510 12.086 10.353 2.2587 -0.1237 -0.7905 23313TIP3 OH240837 9.581 2.066 0.508 0.0311 0.0412 -0.1542 23313TIP3 H140838 9.599 2.026 0.423 0.0820 1.5133 -0.8599 23313TIP3 H240839 9.638 2.019 0.569 0.6134 -0.4679 -1.0720 23314TIP3 OH240840 1.849 8.174 12.870 -0.0378 0.3991 0.5805 23314TIP3 H140841 1.817 8.156 12.958 -0.5492 1.3702 0.6082 23314TIP3 H240842 1.785 8.132 12.812 0.4067 -0.4115 0.6576 23315TIP3 OH240843 7.841 0.787 1.202 -0.0608 0.0714 -0.2904 23315TIP3 H140844 7.931 0.758 1.214 0.2660 0.2296 -2.0670 23315TIP3 H240845 7.837 0.873 1.245 0.3826 -0.3180 0.5436 23316TIP3 OH240846 6.815 4.685 12.775 -0.6300 -0.4291 0.0113 23316TIP3 H140847 6.757 4.644 12.839 -0.3777 0.2654 0.7088 23316TIP3 H240848 6.898 4.695 12.821 -0.9898 1.8702 0.2915 23317TIP3 OH240849 0.676 2.907 2.853 -0.5391 0.5032 0.2676 23317TIP3 H140850 0.759 2.954 2.847 -0.3759 0.0876 -1.3973 23317TIP3 H240851 0.609 2.976 2.853 -0.2233 0.8176 0.9952 23318TIP3 OH240852 0.780 6.101 7.024 -0.7108 0.1492 -0.0264 23318TIP3 H140853 0.867 6.137 7.040 -2.1555 2.9578 2.6652 23318TIP3 H240854 0.757 6.132 6.936 0.3093 0.9867 -0.0098 23319TIP3 OH240855 10.642 9.026 13.767 0.0794 0.2029 0.0330 23319TIP3 H140856 10.729 8.997 13.791 0.8246 0.2750 -2.3490 23319TIP3 H240857 10.597 8.947 13.737 -0.8658 0.0943 1.5843 23320TIP3 OH240858 10.524 10.278 12.595 -0.0104 -0.4360 -0.4181 23320TIP3 H140859 10.451 10.295 12.655 -0.7018 1.6168 -1.7011 23320TIP3 H240860 10.518 10.185 12.574 -0.1567 -1.0525 2.0920 23321TIP3 OH240861 9.780 1.738 11.291 0.0890 -0.2059 0.1080 23321TIP3 H140862 9.762 1.726 11.385 0.9541 2.1028 0.6424 23321TIP3 H240863 9.843 1.810 11.288 0.5195 -0.6040 -2.2500 23322TIP3 OH240864 0.331 5.531 5.926 -0.2912 -0.1098 0.1213 23322TIP3 H140865 0.348 5.550 6.018 1.2672 -1.6025 0.2020 23322TIP3 H240866 0.286 5.446 5.926 -3.5004 1.4677 -0.3863 23323TIP3 OH240867 11.611 9.250 1.894 -0.0824 -1.1321 -0.1366 23323TIP3 H140868 11.674 9.298 1.841 -0.2944 -1.2677 -0.5126 23323TIP3 H240869 11.658 9.172 1.923 0.6554 -0.1466 1.4644 23324TIP3 OH240870 6.175 11.651 13.897 0.0241 -0.1467 0.0081 23324TIP3 H140871 6.103 11.599 13.932 -0.5162 0.0685 -0.7654 23324TIP3 H240872 6.254 11.601 13.921 -0.3051 0.0261 1.5721 23325TIP3 OH240873 8.434 4.438 13.668 0.2465 0.2169 -0.5910 23325TIP3 H140874 8.389 4.502 13.613 -0.3008 0.7427 0.4423 23325TIP3 H240875 8.408 4.460 13.757 -0.5392 -1.8945 -0.2281 23326TIP3 OH240876 1.931 3.725 3.632 0.3261 0.0135 -0.0406 23326TIP3 H140877 1.847 3.770 3.644 0.2632 -0.1739 0.2332 23326TIP3 H240878 1.992 3.795 3.608 -0.1190 0.0066 -1.2537 23327TIP3 OH240879 7.626 10.347 4.584 0.2342 0.0083 -0.3210 23327TIP3 H140880 7.553 10.357 4.523 0.5778 0.9933 -0.5932 23327TIP3 H240881 7.679 10.277 4.546 -0.7135 -0.9367 0.0500 23328TIP3 OH240882 11.236 4.642 12.227 0.1035 -0.2109 0.4515 23328TIP3 H140883 11.207 4.730 12.202 0.8129 0.2110 1.0702 23328TIP3 H240884 11.257 4.599 12.144 -1.6870 -0.3386 0.0234 23329TIP3 OH240885 10.748 3.327 10.710 0.1272 -0.0606 -0.4716 23329TIP3 H140886 10.754 3.365 10.798 -0.4209 -2.8090 0.8567 23329TIP3 H240887 10.772 3.399 10.651 -3.2969 3.0800 1.5727 23330TIP3 OH240888 1.123 10.739 3.533 -0.0397 -0.0742 -1.7565 23330TIP3 H140889 1.104 10.821 3.487 -0.7969 0.8788 0.1497 23330TIP3 H240890 1.213 10.748 3.564 0.6304 -0.9051 -3.3425 23331TIP3 OH240891 4.773 2.226 4.243 0.1788 0.2249 -0.3450 23331TIP3 H140892 4.680 2.223 4.269 0.4501 1.2666 0.9020 23331TIP3 H240893 4.790 2.142 4.202 -0.6444 -1.1216 1.9101 23332TIP3 OH240894 5.269 0.198 1.663 -0.1340 -0.3856 0.1421 23332TIP3 H140895 5.222 0.278 1.638 0.3951 -0.1305 -0.0570 23332TIP3 H240896 5.204 0.128 1.653 -0.9337 0.1424 1.3822 23333TIP3 OH240897 2.193 10.381 14.135 0.2311 0.1473 -0.0342 23333TIP3 H140898 2.192 10.375 14.040 2.1652 0.7028 -0.1339 23333TIP3 H240899 2.161 10.296 14.166 -0.4904 -0.0049 -1.1494 23334TIP3 OH240900 2.300 2.234 12.700 0.3181 0.5388 0.3848 23334TIP3 H140901 2.284 2.211 12.609 2.0214 -0.8764 0.3954 23334TIP3 H240902 2.269 2.324 12.708 -0.8704 0.3225 -1.2854 23335TIP3 OH240903 2.542 9.752 3.462 -0.7450 -0.3589 0.0206 23335TIP3 H140904 2.468 9.790 3.508 -2.3003 -0.9443 -1.8639 23335TIP3 H240905 2.508 9.730 3.375 1.5662 -0.9097 -0.8278 23336TIP3 OH240906 1.207 1.464 0.541 0.6528 -0.0419 0.2211 23336TIP3 H140907 1.270 1.419 0.598 -0.2303 1.0397 2.1430 23336TIP3 H240908 1.261 1.503 0.472 1.8893 -0.5564 0.8565 23337TIP3 OH240909 1.544 7.242 4.083 -0.0439 -0.0398 0.7052 23337TIP3 H140910 1.469 7.195 4.048 0.3786 0.0498 -0.3614 23337TIP3 H240911 1.550 7.214 4.175 -2.1719 0.9650 1.2033 23338TIP3 OH240912 2.950 1.810 1.295 0.5889 0.6658 0.4159 23338TIP3 H140913 2.983 1.720 1.284 -0.5298 0.4188 -1.5839 23338TIP3 H240914 3.022 1.866 1.266 0.4111 0.2742 -0.8482 23339TIP3 OH240915 3.187 1.138 4.057 -0.4534 0.5135 0.5704 23339TIP3 H140916 3.257 1.170 4.115 -0.7198 0.4255 0.9424 23339TIP3 H240917 3.114 1.198 4.073 -0.1036 1.3006 -0.6462 23340TIP3 OH240918 6.166 1.607 2.598 0.2438 -0.3769 0.0236 23340TIP3 H140919 6.164 1.702 2.588 -0.2131 -0.3681 0.1889 23340TIP3 H240920 6.122 1.573 2.520 0.1732 -0.4437 0.0921 23341TIP3 OH240921 4.943 8.383 12.138 -0.4567 -0.0910 -0.0790 23341TIP3 H140922 4.875 8.449 12.152 0.3437 0.3387 2.2965 23341TIP3 H240923 4.901 8.316 12.085 -1.7493 1.6034 -1.3171 23342TIP3 OH240924 1.238 0.782 13.199 0.0479 0.1321 -0.4691 23342TIP3 H140925 1.181 0.801 13.273 2.0713 1.3574 0.8972 23342TIP3 H240926 1.251 0.866 13.155 -0.2884 -0.3871 -1.6106 23343TIP3 OH240927 0.101 9.540 11.502 0.5269 0.2002 -0.6537 23343TIP3 H140928 0.148 9.621 11.522 0.2695 0.5887 -1.5872 23343TIP3 H240929 0.121 9.523 11.410 -0.4445 -0.1098 -0.8129 23344TIP3 OH240930 1.142 8.791 10.238 -0.0084 -0.5686 -0.2525 23344TIP3 H140931 1.132 8.704 10.199 -1.3398 -0.3383 -0.4531 23344TIP3 H240932 1.060 8.836 10.219 0.3725 0.4851 0.4963 23345TIP3 OH240933 4.615 0.652 3.295 -0.3771 -0.5538 -0.3059 23345TIP3 H140934 4.637 0.696 3.377 -0.4788 -0.9112 -0.0830 23345TIP3 H240935 4.577 0.721 3.240 0.3471 -0.1545 -0.3212 23346TIP3 OH240936 1.594 11.288 0.585 -0.2314 -0.3235 0.1447 23346TIP3 H140937 1.531 11.358 0.569 -0.9262 -0.5772 1.6233 23346TIP3 H240938 1.679 11.332 0.584 -0.5065 0.2118 -0.7511 23347TIP3 OH240939 6.142 6.652 10.496 -0.4838 -0.6756 -0.7855 23347TIP3 H140940 6.184 6.653 10.582 -1.1996 3.0956 -0.2834 23347TIP3 H240941 6.194 6.592 10.444 3.1329 0.7509 0.8891 23348TIP3 OH240942 0.869 6.038 2.200 -0.2917 -0.3565 -0.3104 23348TIP3 H140943 0.775 6.039 2.185 -0.0342 1.8434 -2.4847 23348TIP3 H240944 0.904 5.980 2.132 0.0242 0.4383 -0.8503 23349TIP3 OH240945 3.921 10.276 2.346 -0.3607 0.0639 0.3865 23349TIP3 H140946 3.841 10.253 2.298 -0.4407 0.4168 0.3491 23349TIP3 H240947 3.898 10.261 2.438 -0.1775 -0.7016 0.3155 23350TIP3 OH240948 9.452 1.328 2.621 -0.2930 0.4456 0.5811 23350TIP3 H140949 9.430 1.257 2.560 -0.3123 -1.8929 3.0952 23350TIP3 H240950 9.429 1.293 2.707 -0.7989 3.7807 1.9469 23351TIP3 OH240951 1.897 4.104 13.183 -0.1285 0.0616 0.0390 23351TIP3 H140952 1.830 4.166 13.213 0.5036 0.6744 0.2116 23351TIP3 H240953 1.853 4.019 13.184 -0.0888 -0.0277 3.0169 23352TIP3 OH240954 10.414 9.556 1.915 0.2413 -0.2645 -0.1061 23352TIP3 H140955 10.339 9.502 1.888 0.6640 -0.0652 -1.7516 23352TIP3 H240956 10.377 9.620 1.975 -0.7731 -0.6509 -0.3012 23353TIP3 OH240957 3.813 4.033 12.120 -0.5949 -0.2630 -0.3793 23353TIP3 H140958 3.851 4.120 12.118 -0.2150 -0.4378 -1.1453 23353TIP3 H240959 3.745 4.034 12.053 -0.8699 -0.4350 -0.1080 23354TIP3 OH240960 6.793 9.503 13.081 -0.2133 -0.1361 -0.2592 23354TIP3 H140961 6.876 9.457 13.069 -0.8042 -1.1840 -0.4960 23354TIP3 H240962 6.742 9.444 13.137 -0.8036 0.4824 -0.1355 23355TIP3 OH240963 7.598 1.424 15.270 -0.1325 -1.1522 0.1159 23355TIP3 H140964 7.643 1.343 15.248 -0.5182 -1.1544 -0.6920 23355TIP3 H240965 7.659 1.493 15.242 0.4304 -1.1505 1.2977 23356TIP3 OH240966 6.723 3.661 13.378 0.1305 -0.4268 0.8352 23356TIP3 H140967 6.631 3.636 13.384 -0.3017 -0.3531 -2.9410 23356TIP3 H240968 6.765 3.585 13.337 1.4627 0.0730 1.2486 23357TIP3 OH240969 10.203 6.100 1.790 -0.0241 -0.4714 -0.3284 23357TIP3 H140970 10.200 6.021 1.737 -1.8496 -0.4224 -0.3459 23357TIP3 H240971 10.163 6.167 1.736 -0.6669 -0.1057 0.5677 23358TIP3 OH240972 3.510 7.265 0.630 -0.4218 -0.1236 0.1652 23358TIP3 H140973 3.484 7.335 0.690 1.3581 -0.0109 0.8767 23358TIP3 H240974 3.450 7.273 0.556 -1.0489 1.3609 0.7941 23359TIP3 OH240975 3.964 7.169 3.376 -0.2443 -0.3406 -0.0900 23359TIP3 H140976 3.874 7.170 3.344 -0.2888 2.7994 -0.1001 23359TIP3 H240977 4.012 7.225 3.315 1.0270 0.5708 1.6803 23360TIP3 OH240978 3.613 0.272 13.398 -0.4580 -0.0761 0.0534 23360TIP3 H140979 3.539 0.219 13.428 -1.5596 1.0183 -0.6619 23360TIP3 H240980 3.690 0.226 13.431 -1.4482 -1.2542 0.7986 23361TIP3 OH240981 1.821 11.575 13.035 -0.0248 -0.2158 -0.0199 23361TIP3 H140982 1.768 11.632 12.979 -3.5595 -1.1017 2.0883 23361TIP3 H240983 1.855 11.633 13.103 -1.5146 -0.1075 0.6906 23362TIP3 OH240984 0.350 4.361 5.567 0.3030 -0.6022 -0.0756 23362TIP3 H140985 0.414 4.412 5.517 0.2618 -0.0734 0.4049 23362TIP3 H240986 0.275 4.419 5.575 0.2325 -0.7599 0.4236 23363TIP3 OH240987 8.570 11.821 1.743 -0.1252 -0.5019 0.0576 23363TIP3 H140988 8.657 11.860 1.751 -0.0985 -0.3942 -0.6665 23363TIP3 H240989 8.579 11.734 1.781 0.3493 -0.5600 -0.1902 23364TIP3 OH240990 1.254 9.725 15.199 -0.0623 -0.2553 0.0253 23364TIP3 H140991 1.203 9.788 15.249 1.8862 1.4767 -0.0546 23364TIP3 H240992 1.242 9.642 15.245 -2.8668 0.0614 0.0026 23365TIP3 OH240993 10.867 10.361 5.234 0.0943 0.2998 0.0590 23365TIP3 H140994 10.776 10.339 5.213 0.6719 -0.9726 -1.3082 23365TIP3 H240995 10.865 10.381 5.328 -1.5604 0.1692 0.0940 23366TIP3 OH240996 4.702 2.413 10.595 0.1096 0.1283 -0.6008 23366TIP3 H140997 4.739 2.330 10.564 0.7812 0.7393 -1.5066 23366TIP3 H240998 4.736 2.423 10.684 1.0204 -0.0068 -0.9207 23367TIP3 OH240999 2.181 11.994 10.800 -0.0979 -0.2426 -0.6159 23367TIP3 H141000 2.157 12.068 10.743 0.5320 0.4154 -0.0400 23367TIP3 H241001 2.272 11.976 10.778 -0.1646 -0.6748 -0.5463 23368TIP3 OH241002 2.279 10.253 5.197 0.0643 -0.3162 0.0145 23368TIP3 H141003 2.291 10.180 5.258 0.3616 -0.0740 0.2506 23368TIP3 H241004 2.255 10.327 5.253 -1.6607 -0.5522 -0.3470 23369TIP3 OH241005 9.182 5.127 14.800 -0.1981 -0.1789 -0.3766 23369TIP3 H141006 9.175 5.099 14.891 0.7548 -0.5293 -0.4033 23369TIP3 H241007 9.259 5.082 14.766 0.2470 0.9750 -0.9786 23370TIP3 OH241008 1.929 9.792 12.793 0.5423 -0.0721 -0.3909 23370TIP3 H141009 1.953 9.881 12.819 -0.1096 0.0966 -0.3402 23370TIP3 H241010 1.839 9.800 12.761 0.5449 -0.6803 -0.5693 23371TIP3 OH241011 7.928 0.925 11.420 0.0780 -0.7209 -0.1532 23371TIP3 H141012 7.868 0.850 11.415 -0.7539 -0.1628 0.9253 23371TIP3 H241013 7.918 0.957 11.510 2.0919 -0.6621 0.0930 23372TIP3 OH241014 11.065 0.961 3.270 1.1634 0.2812 0.3144 23372TIP3 H141015 10.994 1.003 3.221 0.9339 0.6390 0.9355 23372TIP3 H241016 11.024 0.935 3.353 1.9509 1.2432 1.0239 23373TIP3 OH241017 4.457 0.840 5.527 -0.3937 -0.1970 0.0723 23373TIP3 H141018 4.416 0.831 5.441 -0.8216 0.9832 0.1447 23373TIP3 H241019 4.435 0.759 5.572 -0.0140 -0.9138 -0.9789 23374TIP3 OH241020 2.907 4.772 12.810 0.3249 0.1049 -0.3270 23374TIP3 H141021 2.889 4.850 12.863 -0.6707 -0.8178 0.7559 23374TIP3 H241022 2.924 4.807 12.722 -0.9293 1.5107 -0.0708 23375TIP3 OH241023 4.103 9.657 14.110 0.1023 -0.6204 0.0568 23375TIP3 H141024 4.017 9.654 14.069 -0.0614 2.9859 -0.1712 23375TIP3 H241025 4.164 9.655 14.036 -0.0043 0.9770 -0.1047 23376TIP3 OH241026 1.387 5.120 11.913 -0.2600 -0.4596 0.4643 23376TIP3 H141027 1.297 5.104 11.886 -0.0741 -0.9458 0.1249 23376TIP3 H241028 1.419 5.187 11.854 -0.4699 -0.1267 0.7283 23377TIP3 OH241029 5.608 4.858 3.901 0.3659 -0.3409 -0.3335 23377TIP3 H141030 5.626 4.951 3.887 0.6982 -0.3385 0.0718 23377TIP3 H241031 5.628 4.844 3.994 -0.6448 -0.5985 -0.1426 23378TIP3 OH241032 8.251 2.757 0.279 0.3484 -0.9692 -0.3803 23378TIP3 H141033 8.199 2.684 0.314 -0.7475 -0.9165 -1.8086 23378TIP3 H241034 8.274 2.809 0.355 0.3694 -2.3070 0.5631 23379TIP3 OH241035 2.257 3.981 0.177 -0.3542 -0.4973 0.0642 23379TIP3 H141036 2.311 4.047 0.133 -0.3296 0.3880 1.3808 23379TIP3 H241037 2.314 3.904 0.184 0.2965 0.0037 0.3003 23380TIP3 OH241038 4.299 3.184 3.429 0.5508 -0.4311 -0.1662 23380TIP3 H141039 4.223 3.172 3.486 0.0422 1.0741 -0.4906 23380TIP3 H241040 4.305 3.102 3.380 -0.8865 -0.5597 -0.1649 23381TIP3 OH241041 10.293 5.155 12.753 0.3462 0.0671 0.5205 23381TIP3 H141042 10.381 5.126 12.776 0.6274 -1.2486 -1.9330 23381TIP3 H241043 10.235 5.090 12.793 0.4446 0.8880 2.0673 23382TIP3 OH241044 11.111 4.522 3.285 0.2913 0.7219 -0.2407 23382TIP3 H141045 11.185 4.530 3.344 0.4091 0.6889 -0.3843 23382TIP3 H241046 11.086 4.612 3.264 -0.2270 0.7486 0.4544 23383TIP3 OH241047 0.203 5.873 11.271 -0.1712 -0.5689 -0.1404 23383TIP3 H141048 0.138 5.818 11.315 -1.0840 0.1707 -0.5249 23383TIP3 H241049 0.170 5.963 11.282 0.3073 -0.2584 -1.1159 23384TIP3 OH241050 0.806 9.842 14.141 0.4435 0.4574 0.3303 23384TIP3 H141051 0.726 9.894 14.147 0.7050 0.7173 1.7766 23384TIP3 H241052 0.863 9.875 14.211 1.8108 0.2464 -0.6237 23385TIP3 OH241053 3.120 4.001 0.331 0.3162 -0.0506 -0.3103 23385TIP3 H141054 3.131 3.916 0.374 1.8634 0.3969 0.2309 23385TIP3 H241055 3.204 4.045 0.343 -1.5569 3.1981 2.9562 23386TIP3 OH241056 6.002 4.001 1.527 -0.0473 0.7702 0.2635 23386TIP3 H141057 6.092 3.970 1.515 0.0794 0.3797 1.9890 23386TIP3 H241058 5.964 3.941 1.591 -1.8275 0.4317 -1.0436 23387TIP3 OH241059 1.735 10.627 3.761 -0.0510 0.1202 0.3718 23387TIP3 H141060 1.707 10.539 3.784 0.9262 0.6998 4.6466 23387TIP3 H241061 1.686 10.684 3.820 0.5424 2.3074 -1.1311 23388TIP3 OH241062 10.505 2.570 4.511 0.3217 -0.8681 -0.3971 23388TIP3 H141063 10.581 2.521 4.481 0.3638 -1.2211 0.2710 23388TIP3 H241064 10.517 2.579 4.605 -0.8744 -1.6501 -0.1467 23389TIP3 OH241065 10.826 6.882 2.061 0.5286 0.4300 0.0607 23389TIP3 H141066 10.902 6.843 2.019 -0.3528 -1.8717 0.4618 23389TIP3 H241067 10.751 6.845 2.014 -0.3877 0.8608 1.1348 23390TIP3 OH241068 11.319 9.591 5.760 -0.6054 0.1125 -0.2219 23390TIP3 H141069 11.400 9.588 5.812 0.0104 1.8782 -1.0083 23390TIP3 H241070 11.255 9.632 5.817 -1.1482 -1.7223 0.5787 23391TIP3 OH241071 10.411 0.828 4.718 -0.1756 -0.4810 0.4764 23391TIP3 H141072 10.333 0.839 4.663 -0.9371 0.9049 1.7311 23391TIP3 H241073 10.477 0.883 4.677 -1.0816 1.4645 1.4747 23392TIP3 OH241074 0.708 1.184 2.497 -0.4902 -0.0906 -0.2190 23392TIP3 H141075 0.790 1.142 2.470 0.2875 0.2977 1.4233 23392TIP3 H241076 0.683 1.138 2.577 -0.9890 0.8850 0.1947 23393TIP3 OH241077 2.732 7.800 12.948 -0.1225 -0.6427 0.5244 23393TIP3 H141078 2.661 7.859 12.975 0.2915 -0.5320 1.4195 23393TIP3 H241079 2.797 7.857 12.907 -1.3591 -0.9827 -2.0933 23394TIP3 OH241080 2.334 10.426 4.113 -0.1144 0.0425 0.2835 23394TIP3 H141081 2.397 10.363 4.148 -0.0436 -0.6310 -1.0059 23394TIP3 H241082 2.255 10.375 4.096 -0.0717 0.2830 -0.7243 23395TIP3 OH241083 7.347 2.569 9.486 0.5781 -0.1593 -0.1790 23395TIP3 H141084 7.358 2.661 9.509 0.5374 -0.1167 -0.3271 23395TIP3 H241085 7.316 2.527 9.566 0.5848 -0.0410 -0.1148 23396TIP3 OH241086 7.737 1.393 4.000 -0.1517 0.4446 -0.3561 23396TIP3 H141087 7.752 1.484 3.974 1.5126 0.7873 1.5168 23396TIP3 H241088 7.731 1.396 4.096 1.2678 -1.5418 -0.1398 23397TIP3 OH241089 4.031 3.439 13.878 -0.4048 -0.2649 -0.5079 23397TIP3 H141090 4.073 3.381 13.814 -1.9056 -1.7788 -0.1870 23397TIP3 H241091 3.948 3.464 13.837 -0.6910 -0.0003 0.2234 23398TIP3 OH241092 11.862 0.794 3.526 -0.2547 0.2078 0.5080 23398TIP3 H141093 11.813 0.864 3.569 -0.7105 -0.8056 1.7026 23398TIP3 H241094 11.948 0.795 3.568 -0.6483 -0.6834 1.3608 23399TIP3 OH241095 1.199 2.373 1.064 -0.2232 -0.2842 -0.1225 23399TIP3 H141096 1.204 2.422 1.145 -0.8918 0.5739 -0.5905 23399TIP3 H241097 1.242 2.429 0.999 0.6669 -1.1343 -0.2907 23400TIP3 OH241098 0.316 0.299 4.329 -0.1073 0.3032 -0.5068 23400TIP3 H141099 0.337 0.207 4.313 0.2432 0.3188 -0.1580 23400TIP3 H241100 0.348 0.345 4.252 0.5788 0.2472 -0.2624 23401TIP3 OH241101 1.305 7.160 10.816 -0.2383 0.7656 0.0464 23401TIP3 H141102 1.230 7.211 10.785 -0.8701 -0.8223 -1.1627 23401TIP3 H241103 1.269 7.103 10.883 -0.5381 -1.1620 -1.6642 23402TIP3 OH241104 2.515 2.987 15.387 -0.1051 -0.3437 -0.2456 23402TIP3 H141105 2.518 3.082 15.375 0.8291 -0.7113 -4.1139 23402TIP3 H241106 2.603 2.964 15.416 -0.5258 -0.0305 1.3751 23403TIP3 OH241107 4.984 11.179 14.518 0.2463 -0.0346 -0.2611 23403TIP3 H141108 4.905 11.217 14.479 0.6465 -1.5623 -2.7294 23403TIP3 H241109 5.056 11.230 14.481 0.5815 -0.6266 -0.4234 23404TIP3 OH241110 5.071 6.414 10.282 -0.2814 0.4664 -0.3570 23404TIP3 H141111 4.980 6.433 10.305 -0.3691 -0.5992 0.2754 23404TIP3 H241112 5.111 6.386 10.364 -0.0915 -1.5856 -1.0716 23405TIP3 OH241113 1.461 1.202 1.475 0.4968 -0.3522 0.1534 23405TIP3 H141114 1.393 1.152 1.520 -2.4961 2.2846 -1.0547 23405TIP3 H241115 1.490 1.266 1.541 1.3122 -1.0147 0.4468 23406TIP3 OH241116 1.675 9.243 13.295 -0.5255 0.2758 -0.0390 23406TIP3 H141117 1.736 9.277 13.360 0.0365 -0.4802 -0.1625 23406TIP3 H241118 1.725 9.177 13.247 -1.0323 0.5987 -1.0313 23407TIP3 OH241119 10.836 0.435 11.561 0.3819 0.0564 -0.3295 23407TIP3 H141120 10.765 0.454 11.500 1.4354 0.3767 -1.4994 23407TIP3 H241121 10.871 0.521 11.584 1.1454 -0.1506 -0.6985 23408TIP3 OH241122 6.830 0.897 2.355 0.0411 -0.1637 -0.5932 23408TIP3 H141123 6.911 0.947 2.362 1.2761 -2.0671 -0.3870 23408TIP3 H241124 6.837 0.849 2.273 -0.5306 -0.8972 -0.2356 23409TIP3 OH241125 10.574 5.877 5.211 -0.2289 0.2269 -0.1139 23409TIP3 H141126 10.518 5.954 5.198 0.2267 0.6892 0.5775 23409TIP3 H241127 10.534 5.809 5.157 -0.7983 0.8717 -0.5232 23410TIP3 OH241128 2.631 7.429 13.198 -0.7349 0.9119 -0.1455 23410TIP3 H141129 2.710 7.472 13.165 -0.6974 0.9900 0.0436 23410TIP3 H241130 2.653 7.403 13.287 -0.6282 0.1522 -0.3861 23411TIP3 OH241131 3.793 1.354 0.403 0.3458 0.0856 0.6743 23411TIP3 H141132 3.840 1.376 0.483 0.4611 -0.8057 0.8620 23411TIP3 H241133 3.747 1.272 0.423 0.0396 0.0740 -0.0285 23412TIP3 OH241134 8.184 0.123 0.740 -0.2630 -0.4479 -0.4018 23412TIP3 H141135 8.141 0.100 0.658 -0.7638 -0.3931 -0.1594 23412TIP3 H241136 8.113 0.128 0.804 0.1172 -0.4539 0.0278 23413TIP3 OH241137 1.081 6.785 12.857 -0.2201 0.0392 -0.0339 23413TIP3 H141138 1.064 6.872 12.820 -0.2837 0.0377 -0.0075 23413TIP3 H241139 1.146 6.747 12.798 -0.4492 -0.0306 -0.2432 23414TIP3 OH241140 0.965 10.351 11.983 -0.0284 0.3132 0.2037 23414TIP3 H141141 0.911 10.277 11.956 0.4942 -0.1053 0.2731 23414TIP3 H241142 1.019 10.370 11.907 -0.5431 0.9872 -0.0002 23415TIP3 OH241143 11.915 11.780 0.056 0.0881 0.2575 0.4824 23415TIP3 H141144 11.875 11.835 15.450 -0.8310 -0.6725 0.2457 23415TIP3 H241145 11.914 11.692 0.018 0.2870 -0.1496 1.4035 23416TIP3 OH241146 5.249 1.536 0.530 -0.0359 -0.0932 -0.1841 23416TIP3 H141147 5.290 1.542 0.616 -0.9844 -0.4371 0.3146 23416TIP3 H241148 5.238 1.626 0.502 0.0610 0.0293 0.1639 23417TIP3 OH241149 9.506 5.243 13.985 0.0211 -0.3466 0.7051 23417TIP3 H141150 9.466 5.265 13.900 -0.8537 2.9217 1.8314 23417TIP3 H241151 9.514 5.326 14.030 3.4479 -1.5618 2.6582 23418TIP3 OH241152 9.384 11.856 1.203 -0.0678 0.5185 0.0840 23418TIP3 H141153 9.387 11.929 1.142 -0.7146 1.0690 0.6914 23418TIP3 H241154 9.449 11.878 1.270 0.3196 0.1336 -0.1580 23419TIP3 OH241155 0.229 3.243 13.041 -0.3972 -0.3358 -0.2785 23419TIP3 H141156 0.203 3.187 12.968 -2.8653 0.6091 -0.2385 23419TIP3 H241157 0.193 3.200 13.119 0.8761 -0.5363 0.2259 23420TIP3 OH241158 8.048 11.426 12.713 -0.4601 -0.4902 0.0867 23420TIP3 H141159 8.071 11.483 12.640 1.2383 -0.9369 0.2319 23420TIP3 H241160 8.056 11.482 12.791 -0.4031 -0.5015 0.0896 23421TIP3 OH241161 10.794 11.802 10.827 -0.3989 0.5557 -0.0840 23421TIP3 H141162 10.786 11.722 10.776 -1.3596 2.0861 -2.5233 23421TIP3 H241163 10.725 11.796 10.893 -1.1193 -0.1952 -0.8820 23422TIP3 OH241164 7.223 0.608 13.535 0.2314 -0.0533 0.0564 23422TIP3 H141165 7.229 0.554 13.456 -2.4635 -0.5322 0.0810 23422TIP3 H241166 7.196 0.694 13.505 -0.8030 -0.2341 0.4442 23423TIP3 OH241167 1.224 4.048 12.653 0.4467 -0.1896 -0.3131 23423TIP3 H141168 1.243 4.102 12.729 -3.3205 0.3801 0.4009 23423TIP3 H241169 1.183 3.969 12.689 -2.3685 0.5391 -1.6617 23424TIP3 OH241170 1.468 2.690 3.615 0.4686 0.3723 -0.0125 23424TIP3 H141171 1.401 2.749 3.651 1.4035 0.8711 0.9449 23424TIP3 H241172 1.429 2.658 3.534 -0.6911 1.1205 0.2154 23425TIP3 OH241173 2.668 0.901 1.766 0.2761 -0.1776 -0.0620 23425TIP3 H141174 2.607 0.861 1.705 -0.2001 -0.7588 0.7675 23425TIP3 H241175 2.645 0.863 1.851 2.1679 -0.8606 0.1847 23426TIP3 OH241176 10.750 9.288 3.512 -0.0473 -0.1384 -0.0212 23426TIP3 H141177 10.828 9.339 3.534 0.7883 -1.0508 -0.7872 23426TIP3 H241178 10.784 9.201 3.491 -1.4705 -1.1515 1.6501 23427TIP3 OH241179 6.875 0.649 15.395 -0.7068 -0.5601 0.3441 23427TIP3 H141180 6.859 0.699 0.014 -0.7571 0.2212 -0.1369 23427TIP3 H241181 6.792 0.654 15.347 -0.1700 0.4652 -0.5364 23428TIP3 OH241182 0.804 9.260 12.213 -0.2706 -0.2114 0.4621 23428TIP3 H141183 0.893 9.295 12.215 0.0276 -0.6960 -2.0288 23428TIP3 H241184 0.754 9.321 12.267 1.4667 0.2952 1.5862 23429TIP3 OH241185 9.240 4.233 2.278 0.2605 0.3718 0.5564 23429TIP3 H141186 9.171 4.212 2.214 1.5405 0.2692 -0.8271 23429TIP3 H241187 9.192 4.263 2.355 -1.4089 -1.1435 0.1861 23430TIP3 OH241188 10.931 4.650 0.935 0.3659 -0.0330 0.1863 23430TIP3 H141189 11.002 4.611 0.884 1.0963 1.2491 0.2010 23430TIP3 H241190 10.892 4.575 0.981 1.0998 -0.8901 -0.5336 23431TIP3 OH241191 11.294 10.668 1.570 -0.1213 0.5177 -0.0069 23431TIP3 H141192 11.349 10.617 1.512 -0.1507 0.5229 -0.0393 23431TIP3 H241193 11.237 10.603 1.612 0.2587 0.4503 0.4133 23432TIP3 OH241194 2.623 1.398 1.563 -0.3855 0.0549 -0.0322 23432TIP3 H141195 2.713 1.383 1.533 0.2643 2.2943 0.5795 23432TIP3 H241196 2.568 1.359 1.496 1.0194 -1.8541 -0.1619 23433TIP3 OH241197 3.025 11.411 3.357 0.2103 -0.1328 -0.2369 23433TIP3 H141198 2.945 11.382 3.402 0.1354 -0.7499 -0.7622 23433TIP3 H241199 3.012 11.387 3.266 0.5726 0.6784 -0.5136 23434TIP3 OH241200 1.197 6.211 13.288 -0.3360 -0.0858 0.6060 23434TIP3 H141201 1.221 6.227 13.379 -1.8258 -0.1033 1.0334 23434TIP3 H241202 1.230 6.287 13.240 -0.2569 0.3230 1.3041 23435TIP3 OH241203 5.319 0.751 10.188 -0.7597 0.0178 0.4355 23435TIP3 H141204 5.336 0.785 10.275 0.4667 0.0455 0.2054 23435TIP3 H241205 5.350 0.820 10.129 -1.4194 -0.0710 -0.0318 23436TIP3 OH241206 11.890 4.160 14.099 0.0794 0.4648 -0.0055 23436TIP3 H141207 11.978 4.185 14.071 0.3994 0.7576 1.2054 23436TIP3 H241208 11.845 4.135 14.018 0.6211 2.2938 -0.9125 23437TIP3 OH241209 8.823 11.073 3.026 0.2515 -0.4254 0.5618 23437TIP3 H141210 8.836 11.142 3.090 -0.1382 -0.8147 1.0715 23437TIP3 H241211 8.807 10.994 3.079 -1.8456 -0.4288 0.0182 23438TIP3 OH241212 11.074 8.728 4.713 -0.1241 -0.1688 -0.3034 23438TIP3 H141213 11.071 8.799 4.648 1.7028 1.0719 0.8827 23438TIP3 H241214 11.165 8.699 4.712 -0.8630 -2.7125 -0.8971 23439TIP3 OH241215 11.817 2.571 2.208 0.2067 -0.3328 -0.1003 23439TIP3 H141216 11.797 2.658 2.172 1.8321 0.5369 0.9750 23439TIP3 H241217 11.860 2.590 2.292 2.3705 -2.1260 -0.7332 23440TIP3 OH241218 0.828 10.941 10.395 -0.0445 -0.3906 0.0281 23440TIP3 H141219 0.866 10.902 10.317 0.7100 1.0973 -0.3936 23440TIP3 H241220 0.745 10.978 10.366 0.5280 0.7227 -0.2561 23441TIP3 OH241221 10.066 6.936 0.589 0.3924 0.3338 0.0568 23441TIP3 H141222 10.116 6.910 0.667 -1.6774 -0.2425 1.2776 23441TIP3 H241223 10.087 7.028 0.577 2.9036 -0.2215 -0.4453 23442TIP3 OH241224 2.054 11.570 1.334 -0.5109 -0.3048 -0.9724 23442TIP3 H141225 2.088 11.484 1.310 0.6916 0.0960 -0.7501 23442TIP3 H241226 2.044 11.616 1.250 1.0937 0.1412 -0.9518 23443TIP3 OH241227 6.396 3.755 0.790 0.1460 -0.1393 0.3921 23443TIP3 H141228 6.401 3.700 0.712 -0.3062 0.4518 -0.0594 23443TIP3 H241229 6.321 3.720 0.839 -0.2234 0.1456 0.0408 23444TIP3 OH241230 0.204 10.481 10.186 -0.5502 0.3844 0.4299 23444TIP3 H141231 0.271 10.522 10.242 0.7906 0.0602 -0.8573 23444TIP3 H241232 0.219 10.521 10.100 -0.8184 -1.0361 -0.2911 23445TIP3 OH241233 3.431 1.861 11.968 -0.2173 -0.3896 0.0464 23445TIP3 H141234 3.440 1.820 12.054 -1.1267 0.4642 0.5755 23445TIP3 H241235 3.377 1.939 11.985 3.1538 2.2678 -0.4977 23446TIP3 OH241236 6.696 2.890 12.060 -0.4297 -0.2093 0.1620 23446TIP3 H141237 6.655 2.959 12.112 0.3756 0.2639 0.1827 23446TIP3 H241238 6.760 2.936 12.006 -1.0082 -0.7307 -1.0116 23447TIP3 OH241239 8.510 2.723 10.458 -0.5311 0.1296 0.3813 23447TIP3 H141240 8.591 2.695 10.500 0.2616 0.4961 -0.8300 23447TIP3 H241241 8.454 2.752 10.530 2.3074 4.8660 1.1401 23448TIP3 OH241242 7.441 6.874 13.875 -0.4759 -0.2326 -0.1881 23448TIP3 H141243 7.410 6.791 13.911 0.8068 0.0987 1.8308 23448TIP3 H241244 7.368 6.935 13.888 0.0809 -0.0153 2.3994 23449TIP3 OH241245 6.943 3.983 2.684 0.2597 0.5545 -0.4538 23449TIP3 H141246 7.036 3.961 2.673 0.2750 0.4202 -0.0714 23449TIP3 H241247 6.908 3.982 2.595 -0.0750 -2.4980 -0.3852 23450TIP3 OH241248 8.405 0.237 4.643 1.1426 -0.3485 0.5697 23450TIP3 H141249 8.335 0.193 4.595 1.2410 -0.1561 0.2474 23450TIP3 H241250 8.396 0.329 4.621 2.1892 -0.4537 -0.3837 23451TIP3 OH241251 2.022 8.659 0.506 -0.4304 -0.1642 -0.1472 23451TIP3 H141252 1.984 8.732 0.456 1.3927 0.9321 -0.0064 23451TIP3 H241253 2.106 8.692 0.537 -0.5497 -1.5546 1.8674 23452TIP3 OH241254 5.004 7.244 13.943 0.0592 -0.6465 -0.5621 23452TIP3 H141255 4.956 7.318 13.905 0.1224 -0.5719 -0.4981 23452TIP3 H241256 5.020 7.270 14.034 0.9639 -0.2971 -0.8099 23453TIP3 OH241257 10.537 2.245 2.199 0.3060 0.1615 -0.1505 23453TIP3 H141258 10.479 2.178 2.164 0.4455 0.1664 -0.3902 23453TIP3 H241259 10.542 2.311 2.130 -0.9066 1.0812 0.5956 23454TIP3 OH241260 6.796 2.327 3.202 0.7446 -0.2197 -0.3596 23454TIP3 H141261 6.733 2.299 3.136 0.7606 -0.1974 -0.3848 23454TIP3 H241262 6.791 2.423 3.201 0.1396 -0.2389 0.2627 23455TIP3 OH241263 2.483 7.800 14.576 0.0203 0.2707 0.4089 23455TIP3 H141264 2.443 7.773 14.493 -1.3456 -0.2783 1.2187 23455TIP3 H241265 2.481 7.721 14.630 -0.4575 0.9907 1.4681 23456TIP3 OH241266 3.551 8.031 4.707 1.0637 -0.4586 -0.3044 23456TIP3 H141267 3.541 8.104 4.767 2.8307 -1.8615 1.8516 23456TIP3 H241268 3.634 8.047 4.663 1.4549 -1.1410 0.1711 23457TIP3 OH241269 2.142 5.869 10.568 0.2674 -0.1843 -0.1697 23457TIP3 H141270 2.088 5.849 10.492 -1.0351 0.7610 0.4509 23457TIP3 H241271 2.147 5.965 10.569 -1.0896 -0.0687 1.7636 23458TIP3 OH241272 1.083 10.439 2.629 0.0938 -0.1942 0.3925 23458TIP3 H141273 1.113 10.505 2.691 -0.5270 1.7321 -1.2424 23458TIP3 H241274 0.990 10.429 2.647 0.3615 -1.4078 1.2617 23459TIP3 OH241275 7.866 4.699 10.164 -0.2352 0.1387 -0.0962 23459TIP3 H141276 7.943 4.666 10.212 0.6978 0.2044 -1.4814 23459TIP3 H241277 7.802 4.629 10.171 1.0733 -1.2725 -1.4693 23460TIP3 OH241278 1.526 5.956 9.596 0.4564 -0.1514 0.0020 23460TIP3 H141279 1.472 5.880 9.577 0.6347 0.3170 -2.9164 23460TIP3 H241280 1.463 6.027 9.611 0.2951 -0.3367 0.2127 23461TIP3 OH241281 4.661 2.769 2.248 0.3825 0.5251 -0.2572 23461TIP3 H141282 4.672 2.715 2.170 0.1299 1.2301 -0.7852 23461TIP3 H241283 4.616 2.848 2.217 -1.9633 -0.2330 1.0229 23462TIP3 OH241284 3.424 5.550 0.954 -0.2732 0.1132 -0.3331 23462TIP3 H141285 3.345 5.569 1.005 0.7702 1.2623 0.9314 23462TIP3 H241286 3.495 5.558 1.017 0.8335 -1.5026 -1.3128 23463TIP3 OH241287 1.511 6.748 3.357 0.0425 -0.2162 0.0925 23463TIP3 H141288 1.460 6.822 3.390 0.9416 0.8890 -0.9621 23463TIP3 H241289 1.468 6.724 3.275 1.5188 1.1440 -1.1493 23464TIP3 OH241290 6.281 5.156 0.482 -0.6044 -0.1505 0.1317 23464TIP3 H141291 6.324 5.207 0.551 -1.5061 0.5165 0.2277 23464TIP3 H241292 6.351 5.106 0.441 0.2885 1.0087 0.1858 23465TIP3 OH241293 8.423 10.381 14.719 0.0588 -0.2700 -0.2938 23465TIP3 H141294 8.451 10.355 14.631 2.4536 -0.6499 0.5211 23465TIP3 H241295 8.430 10.301 14.771 0.0390 0.2754 0.5592 23466TIP3 OH241296 9.644 5.911 0.750 -0.0863 -0.7170 -0.1009 23466TIP3 H141297 9.714 5.861 0.708 0.4627 0.9978 -1.3443 23466TIP3 H241298 9.571 5.907 0.689 0.7173 1.8028 -1.3529 23467TIP3 OH241299 8.830 3.100 9.323 -0.1967 -0.1393 -0.2766 23467TIP3 H141300 8.780 3.181 9.329 -2.4399 -1.4974 0.5978 23467TIP3 H241301 8.911 3.125 9.278 -0.7421 2.5742 0.0746 23468TIP3 OH241302 5.804 3.318 12.929 -0.4149 0.9708 -0.0238 23468TIP3 H141303 5.817 3.224 12.912 -1.8594 0.7224 0.1089 23468TIP3 H241304 5.878 3.343 12.984 -0.4477 -0.2996 0.6371 23469TIP3 OH241305 5.997 3.411 13.381 -0.3184 -0.0645 -0.3674 23469TIP3 H141306 5.942 3.335 13.402 0.1432 0.0631 1.4482 23469TIP3 H241307 5.966 3.480 13.439 1.3019 0.2125 0.2173 23470TIP3 OH241308 9.253 8.831 9.745 0.0164 -0.5124 -0.2403 23470TIP3 H141309 9.319 8.767 9.719 -0.0483 -0.7256 0.1216 23470TIP3 H241310 9.210 8.856 9.663 0.1669 -0.7903 -0.4044 23471TIP3 OH241311 1.064 8.993 5.654 0.2494 0.0353 0.0602 23471TIP3 H141312 0.980 8.950 5.673 0.2622 0.2088 0.5220 23471TIP3 H241313 1.094 9.026 5.739 0.9869 -0.3863 -0.0238 23472TIP3 OH241314 6.030 1.779 12.670 -0.2235 0.0217 0.2958 23472TIP3 H141315 6.115 1.823 12.669 0.9041 -2.0287 -1.7215 23472TIP3 H241316 5.983 1.817 12.596 -0.3800 -0.0737 0.3468 23473TIP3 OH241317 7.559 2.365 2.473 0.0754 -0.2783 0.0596 23473TIP3 H141318 7.613 2.390 2.548 0.5085 -1.0915 0.0266 23473TIP3 H241319 7.590 2.422 2.402 0.6216 -0.4685 0.1419 23474TIP3 OH241320 1.985 2.073 15.110 -0.3937 0.0740 -0.2210 23474TIP3 H141321 2.044 2.113 15.046 -0.9557 1.4952 0.1078 23474TIP3 H241322 2.044 2.034 15.176 0.2043 1.8683 0.3523 23475TIP3 OH241323 11.640 2.551 11.487 -0.3920 -0.1543 -0.3875 23475TIP3 H141324 11.579 2.515 11.551 0.3551 -0.9946 -0.1364 23475TIP3 H241325 11.721 2.564 11.535 0.0404 -0.3600 -1.0467 23476TIP3 OH241326 4.332 2.063 1.565 0.2752 0.9304 0.5902 23476TIP3 H141327 4.359 2.130 1.502 2.5225 -1.4118 -1.1260 23476TIP3 H241328 4.397 2.067 1.635 1.8737 -0.8849 -0.6867 23477TIP3 OH241329 4.013 0.037 15.257 0.3084 0.1464 0.3903 23477TIP3 H141330 3.969 0.113 15.294 0.9039 0.4616 0.4554 23477TIP3 H241331 4.087 0.073 15.209 -0.0742 -0.3063 -0.5633 23478TIP3 OH241332 4.416 10.847 5.252 0.0055 0.3193 -0.1779 23478TIP3 H141333 4.481 10.791 5.211 0.7455 1.3312 -0.4328 23478TIP3 H241334 4.355 10.787 5.295 0.1480 -0.6977 -1.3617 23479TIP3 OH241335 0.245 4.977 2.817 0.3007 -0.6279 -0.5167 23479TIP3 H141336 0.333 4.938 2.815 0.4111 -0.3992 -0.1821 23479TIP3 H241337 0.259 5.068 2.791 0.5729 0.1455 2.0084 23480TIP3 OH241338 8.115 7.075 7.254 0.4104 0.4692 0.4776 23480TIP3 H141339 8.051 7.113 7.194 1.4766 -1.8370 -2.3820 23480TIP3 H241340 8.067 7.009 7.303 0.2369 -0.1368 -0.4924 23481TIP3 OH241341 0.091 3.355 14.921 0.0708 -0.2170 -0.3544 23481TIP3 H141342 0.154 3.296 14.879 0.5068 0.7110 -1.0278 23481TIP3 H241343 0.130 3.374 15.006 -0.0322 -0.8228 -0.1635 23482TIP3 OH241344 7.327 6.342 11.593 0.1229 -0.0165 -0.2081 23482TIP3 H141345 7.267 6.340 11.667 0.1852 1.6173 -0.0887 23482TIP3 H241346 7.399 6.399 11.621 0.8793 -0.5410 -0.9988 23483TIP3 OH241347 11.082 9.154 9.858 -0.1003 -0.4723 0.5020 23483TIP3 H141348 11.100 9.125 9.768 0.9598 -0.0123 0.5478 23483TIP3 H241349 11.134 9.234 9.868 -0.4373 -0.3597 1.4349 23484TIP3 OH241350 6.435 10.522 5.183 -0.3633 0.3284 -0.4421 23484TIP3 H141351 6.432 10.427 5.173 1.0764 0.2738 -0.4309 23484TIP3 H241352 6.418 10.537 5.276 1.4469 -0.0523 -0.0266 23485TIP3 OH241353 11.553 8.216 2.099 0.1991 0.1281 -0.0134 23485TIP3 H141354 11.588 8.304 2.114 1.7562 -0.1110 -1.8573 23485TIP3 H241355 11.472 8.230 2.049 -0.6901 0.5498 1.4721 23486TIP3 OH241356 9.213 10.872 4.520 0.1526 -0.3023 0.0675 23486TIP3 H141357 9.142 10.899 4.461 0.3269 -0.6971 -0.3304 23486TIP3 H241358 9.188 10.908 4.605 -0.3040 -0.0620 -0.1603 23487TIP3 OH241359 4.736 1.269 3.891 -0.0310 -0.0528 -0.2287 23487TIP3 H141360 4.707 1.221 3.814 0.1912 -0.3183 -0.1527 23487TIP3 H241361 4.685 1.232 3.963 -0.2033 0.1605 -0.2402 23488TIP3 OH241362 0.256 7.091 5.748 0.1170 -0.3182 -0.6777 23488TIP3 H141363 0.240 7.047 5.832 0.0589 -0.0787 -0.5625 23488TIP3 H241364 0.214 7.176 5.758 -0.0544 -0.3631 -1.0202 23489TIP3 OH241365 9.382 2.045 4.642 -0.2392 0.7665 0.5397 23489TIP3 H141366 9.419 2.011 4.723 -0.7792 0.7137 0.7612 23489TIP3 H241367 9.303 1.994 4.628 0.2396 0.2564 -0.4189 23490TIP3 OH241368 9.635 0.925 10.798 -0.3061 0.7419 -0.1769 23490TIP3 H141369 9.701 0.859 10.821 -0.0113 1.4555 1.1423 23490TIP3 H241370 9.675 1.008 10.824 -1.0720 1.3478 -0.9047 23491TIP3 OH241371 4.880 7.566 0.932 -0.3327 -0.1755 -0.2874 23491TIP3 H141372 4.812 7.500 0.921 -2.0555 1.0671 2.2079 23491TIP3 H241373 4.852 7.618 1.007 2.6092 1.3775 -0.1271 23492TIP3 OH241374 4.802 9.489 0.893 -0.1418 0.2165 -0.5726 23492TIP3 H141375 4.784 9.406 0.936 -3.2074 0.7589 -0.5422 23492TIP3 H241376 4.772 9.476 0.803 0.9179 0.8096 -1.0269 23493TIP3 OH241377 10.042 9.757 5.096 0.0283 -0.1131 0.1099 23493TIP3 H141378 10.009 9.826 5.153 -2.6936 -1.3847 0.2079 23493TIP3 H241379 10.074 9.689 5.156 1.2141 0.3337 0.0201 23494TIP3 OH241380 1.252 7.218 12.601 0.0716 0.2507 -0.5059 23494TIP3 H141381 1.162 7.242 12.576 0.3717 0.8144 -1.0758 23494TIP3 H241382 1.281 7.289 12.658 -0.5393 -0.9326 1.3751 23495TIP3 OH241383 1.471 12.066 11.064 0.1398 0.5076 0.3558 23495TIP3 H141384 1.459 12.050 10.970 0.9778 0.5294 0.2375 23495TIP3 H241385 1.383 12.086 11.096 -0.3050 -0.4191 -0.2459 23496TIP3 OH241386 7.391 4.724 9.465 -0.5953 -0.2106 0.3967 23496TIP3 H141387 7.341 4.696 9.542 -0.6803 0.1773 0.4849 23496TIP3 H241388 7.436 4.645 9.436 -0.8356 -0.4397 0.6399 23497TIP3 OH241389 10.688 10.885 13.522 0.1790 -0.0127 0.1078 23497TIP3 H141390 10.595 10.869 13.538 0.0600 0.0052 -0.5161 23497TIP3 H241391 10.694 10.979 13.508 0.3567 0.0423 0.5531 23498TIP3 OH241392 6.614 6.913 11.636 0.1290 -0.3596 0.3904 23498TIP3 H141393 6.663 6.835 11.663 -0.0310 -0.6877 -0.2429 23498TIP3 H241394 6.673 6.986 11.657 0.8767 -0.7455 -0.3021 23499TIP3 OH241395 7.332 3.634 13.359 0.1219 -0.1770 -0.4150 23499TIP3 H141396 7.377 3.717 13.347 0.3125 -0.5896 -3.4688 23499TIP3 H241397 7.239 3.656 13.358 0.1556 0.1905 1.2722 23500TIP3 OH241398 9.079 7.247 14.065 -0.5705 -0.0867 -0.5262 23500TIP3 H141399 8.988 7.239 14.094 -0.9866 0.9319 -1.4498 23500TIP3 H241400 9.073 7.248 13.969 0.4534 -0.4154 -0.6024 23501TIP3 OH241401 7.340 1.378 0.545 -0.1750 -0.5329 0.0432 23501TIP3 H141402 7.324 1.285 0.564 0.6399 -0.8650 -0.8048 23501TIP3 H241403 7.285 1.397 0.470 -1.9483 0.2663 1.4753 23502TIP3 OH241404 7.015 4.045 13.672 -0.1050 -0.2100 -0.0209 23502TIP3 H141405 7.025 4.031 13.578 -1.9527 1.3045 -0.4995 23502TIP3 H241406 6.986 3.960 13.706 3.9432 -1.8481 -0.1117 23503TIP3 OH241407 8.714 8.059 0.857 -0.0228 -0.3150 -0.3731 23503TIP3 H141408 8.710 8.116 0.934 -1.0568 -1.0092 0.0970 23503TIP3 H241409 8.623 8.038 0.838 -0.0438 1.7311 -3.2424 23504TIP3 OH241410 9.898 10.909 5.200 -0.6565 -0.2263 -0.0811 23504TIP3 H141411 9.991 10.902 5.179 -0.8773 -3.4715 -0.5259 23504TIP3 H241412 9.856 10.932 5.117 -0.3658 0.0080 -0.1645 23505TIP3 OH241413 7.286 8.859 4.260 -0.6751 0.0789 -0.6874 23505TIP3 H141414 7.226 8.930 4.283 -0.0167 -0.3246 2.8647 23505TIP3 H241415 7.369 8.903 4.239 -0.7263 0.4558 -0.1236 23506TIP3 OH241416 9.907 8.813 11.257 0.3303 0.5724 0.0382 23506TIP3 H141417 9.990 8.817 11.304 -0.2092 -0.5011 1.1410 23506TIP3 H241418 9.850 8.760 11.313 -0.5279 -0.2662 -1.5543 23507TIP3 OH241419 8.113 3.108 0.292 -0.2822 -0.0852 -0.0718 23507TIP3 H141420 8.181 3.164 0.256 0.6800 0.4682 2.3775 23507TIP3 H241421 8.031 3.149 0.264 0.3993 2.2649 1.0697 23508TIP3 OH241422 9.165 4.744 11.225 -0.0973 0.3018 0.2675 23508TIP3 H141423 9.228 4.810 11.194 -0.2383 0.7048 0.8164 23508TIP3 H241424 9.218 4.682 11.275 -0.2017 0.9569 1.2216 23509TIP3 OH241425 2.930 6.058 11.401 -0.0236 0.5025 0.4178 23509TIP3 H141426 3.011 6.012 11.383 -0.0166 1.0373 -1.0601 23509TIP3 H241427 2.861 5.999 11.370 -0.2444 -0.0394 1.8535 23510TIP3 OH241428 8.916 4.360 2.622 0.0601 -0.4080 -0.4404 23510TIP3 H141429 8.947 4.367 2.713 1.5565 -0.9661 -0.8843 23510TIP3 H241430 8.855 4.287 2.623 -0.9150 0.3796 0.3510 23511TIP3 OH241431 0.108 9.359 15.280 0.1045 -0.4004 -0.5483 23511TIP3 H141432 0.133 9.342 15.190 -1.1174 1.1313 -1.2169 23511TIP3 H241433 0.167 9.429 15.309 1.1402 -1.5263 0.2142 23512TIP3 OH241434 3.071 7.914 11.353 -0.0454 0.6142 0.1504 23512TIP3 H141435 3.152 7.890 11.308 0.3619 2.4584 -0.1863 23512TIP3 H241436 3.009 7.844 11.330 1.3180 -0.6367 0.1155 23513TIP3 OH241437 6.501 11.777 10.784 -0.0189 0.7919 0.2188 23513TIP3 H141438 6.459 11.863 10.795 0.4857 1.0507 0.1438 23513TIP3 H241439 6.431 11.714 10.802 -1.0723 1.1913 -2.0459 23514TIP3 OH241440 6.803 4.006 5.173 0.4172 -0.0129 0.0090 23514TIP3 H141441 6.824 3.956 5.252 2.0729 0.5128 -0.0745 23514TIP3 H241442 6.883 4.005 5.122 -0.7874 -0.8596 -1.9880 23515TIP3 OH241443 8.033 4.587 13.582 0.6956 0.1738 0.3867 23515TIP3 H141444 8.001 4.597 13.672 -1.0239 -0.7374 -0.0759 23515TIP3 H241445 7.953 4.580 13.529 1.6660 -1.2186 -0.9749 23516TIP3 OH241446 8.705 2.473 5.302 0.2450 -0.0221 -0.0719 23516TIP3 H141447 8.712 2.379 5.289 0.6104 -0.1744 1.0834 23516TIP3 H241448 8.734 2.487 5.393 0.6943 1.2506 -0.3837 23517TIP3 OH241449 10.852 2.789 2.137 0.0988 -0.5508 -0.6955 23517TIP3 H141450 10.860 2.801 2.232 -0.0216 -0.0550 -0.7480 23517TIP3 H241451 10.816 2.701 2.127 -2.8126 0.4697 -0.1586 23518TIP3 OH241452 1.096 7.834 12.451 -0.5889 -0.2159 0.4066 23518TIP3 H141453 1.186 7.811 12.472 -1.3117 -0.4923 3.8400 23518TIP3 H241454 1.103 7.918 12.405 1.4152 -0.8052 -0.4898 23519TIP3 OH241455 8.767 7.001 14.569 -0.0246 -0.4735 0.0385 23519TIP3 H141456 8.753 6.946 14.492 -1.3494 0.6370 -0.5728 23519TIP3 H241457 8.834 7.064 14.543 -2.3647 1.6472 -1.2751 23520TIP3 OH241458 6.504 3.919 0.133 -0.0913 0.4634 0.4498 23520TIP3 H141459 6.508 3.920 0.037 2.7327 -0.5857 0.4784 23520TIP3 H241460 6.414 3.944 0.153 -1.2781 -1.0157 -2.5040 23521TIP3 OH241461 5.704 1.779 5.208 0.4160 0.2932 0.1751 23521TIP3 H141462 5.690 1.796 5.301 1.8077 -1.5308 0.7804 23521TIP3 H241463 5.638 1.833 5.164 -1.4346 -0.0915 2.2645 23522TIP3 OH241464 4.430 6.811 11.851 0.3344 -0.1908 0.1038 23522TIP3 H141465 4.383 6.738 11.811 1.4107 -0.4189 -0.7752 23522TIP3 H241466 4.407 6.805 11.944 -1.2626 -0.3559 -0.2689 23523TIP3 OH241467 8.539 0.043 5.045 -0.1376 -0.5555 0.3627 23523TIP3 H141468 8.628 0.060 5.013 -1.0843 1.3054 -1.5257 23523TIP3 H241469 8.552 12.122 5.129 2.5521 -1.2972 -0.3332 23524TIP3 OH241470 0.901 10.889 15.083 -0.3734 0.1549 0.2037 23524TIP3 H141471 0.927 10.979 15.060 2.0382 -0.3185 0.8863 23524TIP3 H241472 0.911 10.840 15.001 -1.2110 0.3799 -0.0460 23525TIP3 OH241473 10.123 4.352 15.365 0.2411 -0.0968 0.6672 23525TIP3 H141474 10.195 4.415 15.359 0.6467 -0.5094 1.1243 23525TIP3 H241475 10.131 4.315 15.453 -0.7757 0.1411 0.8752 23526TIP3 OH241476 7.383 11.755 4.091 -0.2180 0.0794 0.2778 23526TIP3 H141477 7.370 11.760 4.186 -1.9588 1.3986 0.0071 23526TIP3 H241478 7.296 11.762 4.054 0.5140 0.4489 -1.4743 23527TIP3 OH241479 8.006 11.153 4.223 -0.8376 0.5456 0.2084 23527TIP3 H141480 7.974 11.135 4.135 -1.5487 -0.5927 0.6720 23527TIP3 H241481 7.928 11.180 4.272 -0.6762 0.0647 0.7559 23528TIP3 OH241482 10.468 9.519 4.733 -0.3316 -0.2837 0.3961 23528TIP3 H141483 10.399 9.563 4.781 -1.3467 -0.5066 -0.8107 23528TIP3 H241484 10.434 9.510 4.644 0.5397 -1.9481 0.1850 23529TIP3 OH241485 0.084 3.060 2.227 0.3696 0.0197 -0.3762 23529TIP3 H141486 0.177 3.074 2.243 0.2967 1.3450 -0.9949 23529TIP3 H241487 0.066 2.975 2.266 1.6067 0.2133 0.6942 23530TIP3 OH241488 2.753 8.337 12.114 0.3376 0.5610 0.2663 23530TIP3 H141489 2.716 8.333 12.026 0.1281 0.9576 0.3374 23530TIP3 H241490 2.699 8.278 12.166 0.0403 0.8424 0.2808 23531TIP3 OH241491 11.418 3.199 13.819 0.5526 0.2157 -0.1804 23531TIP3 H141492 11.402 3.289 13.790 1.6996 0.9802 1.4089 23531TIP3 H241493 11.410 3.203 13.914 -2.8781 -2.1386 -0.1895 23532TIP3 OH241494 10.084 11.553 9.289 -0.6916 0.0776 0.0558 23532TIP3 H141495 10.025 11.485 9.321 -2.4601 0.7780 -1.5622 23532TIP3 H241496 10.093 11.614 9.363 0.7796 -1.7237 1.4629 23533TIP3 OH241497 4.621 1.585 12.976 -0.1286 -0.5541 -0.0819 23533TIP3 H141498 4.537 1.625 12.999 2.0139 2.6477 3.2745 23533TIP3 H241499 4.660 1.646 12.913 0.4117 -1.0275 -0.2191 23534TIP3 OH241500 11.549 8.415 11.677 -0.5522 -0.4245 -0.6265 23534TIP3 H141501 11.589 8.330 11.659 1.1218 -0.1696 1.5324 23534TIP3 H241502 11.487 8.397 11.748 -0.2792 0.1136 -0.2459 23535TIP3 OH241503 3.847 7.168 12.388 0.1726 0.5068 0.1240 23535TIP3 H141504 3.853 7.074 12.405 -0.5515 0.4811 0.2850 23535TIP3 H241505 3.937 7.199 12.388 0.3104 0.2618 2.5998 23536TIP3 OH241506 11.986 5.392 10.498 0.3090 -0.2557 -0.3856 23536TIP3 H141507 12.077 5.368 10.516 0.5114 -0.2363 -1.3510 23536TIP3 H241508 11.987 5.488 10.493 0.0384 -0.1889 0.5939 23537TIP3 OH241509 10.896 2.554 0.926 -0.0928 -0.0157 0.4845 23537TIP3 H141510 10.985 2.586 0.908 -0.2610 0.2858 0.2056 23537TIP3 H241511 10.880 2.488 0.858 -0.2092 0.1592 0.3448 23538TIP3 OH241512 7.222 11.336 13.724 -0.2528 0.3980 0.1337 23538TIP3 H141513 7.140 11.358 13.768 0.0436 -0.1756 1.0036 23538TIP3 H241514 7.232 11.242 13.737 0.8773 0.5729 0.6473 23539TIP3 OH241515 2.719 4.879 14.723 -0.2143 -0.2723 0.0686 23539TIP3 H141516 2.681 4.817 14.660 3.0337 -0.4527 -1.9626 23539TIP3 H241517 2.709 4.964 14.682 1.9449 -0.3932 -0.8611 23540TIP3 OH241518 8.382 6.240 14.252 -0.8279 0.5565 -0.1117 23540TIP3 H141519 8.410 6.304 14.187 -2.1860 1.3817 0.0652 23540TIP3 H241520 8.296 6.211 14.222 -0.7626 -0.2901 0.4562 23541TIP3 OH241521 8.787 5.353 13.024 -0.3457 0.1738 -0.1599 23541TIP3 H141522 8.741 5.328 13.104 2.7027 -0.8226 1.4073 23541TIP3 H241523 8.812 5.444 13.038 -0.0888 0.0972 -0.1203 23542TIP3 OH241524 7.749 8.141 4.715 -0.1773 0.2746 0.1650 23542TIP3 H141525 7.765 8.233 4.736 -1.6676 0.7146 -0.5410 23542TIP3 H241526 7.785 8.130 4.627 0.4347 0.0405 0.4371 23543TIP3 OH241527 2.277 10.849 5.548 -0.4495 0.0907 -0.4597 23543TIP3 H141528 2.300 10.796 5.625 0.0097 -0.1251 -0.7368 23543TIP3 H241529 2.334 10.815 5.479 -0.9728 0.1695 -0.9380 23544TIP3 OH241530 9.190 2.090 14.466 0.0981 0.2172 0.2171 23544TIP3 H141531 9.229 2.155 14.407 -0.7133 -0.2920 -0.9121 23544TIP3 H241532 9.100 2.119 14.478 -0.9076 -1.6703 -1.9105 23545TIP3 OH241533 10.631 7.105 14.066 0.3829 -0.2510 0.6086 23545TIP3 H141534 10.665 7.186 14.028 0.4431 0.3329 1.8498 23545TIP3 H241535 10.699 7.040 14.046 -0.2974 -0.3563 -1.5940 23546TIP3 OH241536 8.517 0.557 13.971 -0.2900 -0.6825 -0.5257 23546TIP3 H141537 8.504 0.464 13.953 -0.3396 -0.7778 -0.0125 23546TIP3 H241538 8.430 0.590 13.992 -0.4212 -0.3175 -1.5803 23547TIP3 OH241539 11.338 9.161 10.836 -0.9706 -0.5784 -0.2218 23547TIP3 H141540 11.287 9.242 10.837 1.2314 0.9038 -0.1585 23547TIP3 H241541 11.319 9.119 10.920 -1.1436 0.5648 0.3242 23548TIP3 OH241542 4.754 7.621 10.729 0.2058 0.1361 -0.1715 23548TIP3 H141543 4.744 7.565 10.806 1.9764 -0.6608 -0.4791 23548TIP3 H241544 4.799 7.567 10.665 1.5478 1.7460 -0.6592 23549TIP3 OH241545 7.067 2.589 14.279 -0.3186 0.7313 0.1891 23549TIP3 H141546 7.003 2.630 14.338 -0.6254 0.6988 -0.1221 23549TIP3 H241547 7.132 2.658 14.264 -0.9221 1.1689 -0.4663 23550TIP3 OH241548 2.751 7.710 11.710 0.1559 -0.1303 -0.3236 23550TIP3 H141549 2.676 7.764 11.736 1.6334 2.1356 -0.5383 23550TIP3 H241550 2.811 7.715 11.784 -0.3222 -2.9633 0.3864 23551TIP3 OH241551 4.310 9.469 0.275 -0.8560 0.1310 0.0483 23551TIP3 H141552 4.404 9.451 0.278 -0.4344 1.9581 -0.9157 23551TIP3 H241553 4.275 9.425 0.353 0.4532 -2.2112 -0.5726 23552TIP3 OH241554 1.028 1.735 14.342 -0.4348 0.2075 -0.0332 23552TIP3 H141555 1.041 1.761 14.250 -0.7345 -0.0372 -0.1461 23552TIP3 H241556 0.998 1.645 14.337 -1.3264 0.4803 0.2666 23553TIP3 OH241557 0.771 2.161 12.416 0.7163 0.2804 -0.0973 23553TIP3 H141558 0.755 2.072 12.446 2.4866 -0.0047 0.0865 23553TIP3 H241559 0.684 2.198 12.404 -0.0564 -1.4428 -0.1061 23554TIP3 OH241560 7.901 2.597 11.328 -0.2669 0.3165 0.3631 23554TIP3 H141561 7.893 2.504 11.304 0.2961 0.6109 -1.0498 23554TIP3 H241562 7.957 2.634 11.260 0.1847 1.5297 1.3776 23555TIP3 OH241563 10.577 2.996 13.266 0.1401 0.2078 0.0343 23555TIP3 H141564 10.623 2.969 13.187 0.8390 -0.2209 0.5741 23555TIP3 H241565 10.641 2.985 13.336 -0.8699 -0.7367 0.8497 23556TIP3 OH241566 7.986 7.488 4.651 0.3826 -0.4286 -0.3233 23556TIP3 H141567 7.896 7.492 4.683 0.5272 0.2221 0.0138 23556TIP3 H241568 7.998 7.568 4.601 1.0191 -0.1122 0.3060 23557TIP3 OH241569 1.065 11.074 13.807 0.2931 0.5430 0.1948 23557TIP3 H141570 1.037 11.079 13.899 0.0385 -0.4165 0.1797 23557TIP3 H241571 1.005 11.012 13.767 -0.0056 1.4429 -0.7911 23558TIP3 OH241572 7.376 2.712 11.093 -0.5226 -0.0049 0.3812 23558TIP3 H141573 7.438 2.726 11.164 -1.5751 -1.3878 1.6343 23558TIP3 H241574 7.346 2.622 11.105 0.2669 -0.7932 -2.6596 23559TIP3 OH241575 8.501 5.685 1.528 0.2000 -0.5930 0.3677 23559TIP3 H141576 8.572 5.747 1.546 -1.8241 1.6007 1.3724 23559TIP3 H241577 8.483 5.645 1.614 1.3536 -2.5074 -0.2345 23560TIP3 OH241578 10.018 10.452 12.710 -0.1015 0.2386 0.0262 23560TIP3 H141579 9.968 10.371 12.715 -0.2869 0.4140 1.5585 23560TIP3 H241580 9.952 10.521 12.718 0.0819 0.5474 -1.0018 23561TIP3 OH241581 0.140 4.842 3.974 0.0678 0.5964 0.2990 23561TIP3 H141582 0.136 4.844 3.878 0.2441 -1.0224 0.2276 23561TIP3 H241583 0.058 4.801 4.001 1.2785 -1.7988 0.6293 23562TIP3 OH241584 10.257 9.177 15.153 0.1329 -0.0997 0.0288 23562TIP3 H141585 10.203 9.189 15.231 0.0490 -0.4884 0.0312 23562TIP3 H241586 10.330 9.238 15.165 0.1607 -0.2153 0.4452 23563TIP3 OH241587 1.495 6.616 11.415 -0.1070 0.0696 -0.3685 23563TIP3 H141588 1.524 6.613 11.324 -0.8042 0.3502 -0.6048 23563TIP3 H241589 1.451 6.701 11.423 0.8212 0.4970 0.5075 23564TIP3 OH241590 5.498 3.156 13.824 -0.4440 -0.3857 0.0303 23564TIP3 H141591 5.497 3.238 13.773 1.1300 -0.8477 -0.8107 23564TIP3 H241592 5.582 3.157 13.869 -1.1260 -0.7808 1.3368 23565TIP3 OH241593 5.194 2.227 5.307 0.0848 -0.2283 0.0102 23565TIP3 H141594 5.155 2.212 5.393 -1.3862 0.1958 -0.5481 23565TIP3 H241595 5.264 2.290 5.323 -2.1007 2.2457 0.5356 23566TIP3 OH241596 8.258 4.603 0.211 0.9230 0.3435 -0.3883 23566TIP3 H141597 8.231 4.689 0.242 1.0674 0.3054 -0.1595 23566TIP3 H241598 8.265 4.549 0.290 -1.6081 -0.5925 -0.6999 23567TIP3 OH241599 6.563 0.783 2.963 1.3648 -0.4071 0.3267 23567TIP3 H141600 6.514 0.746 2.890 -0.5092 0.9060 0.8565 23567TIP3 H241601 6.550 0.877 2.955 0.2998 -0.2659 2.8465 23568TIP3 OH241602 10.901 2.476 1.646 0.0678 0.0648 0.6679 23568TIP3 H141603 10.971 2.414 1.627 -1.2301 -1.8650 1.8234 23568TIP3 H241604 10.882 2.464 1.739 -2.0816 0.1618 0.2998 23569TIP3 OH241605 0.077 12.014 0.056 0.7222 0.3045 0.4844 23569TIP3 H141606 0.013 11.970 0.000 -1.8452 1.2324 2.4703 23569TIP3 H241607 0.120 11.943 0.103 -1.5877 -0.3396 1.8204 23570TIP3 OH241608 0.163 2.614 1.575 -0.9367 0.2118 -0.4011 23570TIP3 H141609 0.192 2.530 1.612 2.2261 0.6158 -1.6555 23570TIP3 H241610 0.201 2.680 1.633 0.5974 0.7777 -1.9556 23571TIP3 OH241611 8.653 3.344 14.735 0.2853 0.1689 0.3418 23571TIP3 H141612 8.745 3.324 14.714 0.6856 1.4959 0.7673 23571TIP3 H241613 8.613 3.258 14.745 0.8405 -0.5186 -2.4285 23572TIP3 OH241614 11.607 1.761 3.565 0.3573 -0.4500 0.1109 23572TIP3 H141615 11.648 1.806 3.638 1.0519 0.4367 -0.7985 23572TIP3 H241616 11.513 1.776 3.577 0.5682 1.4882 -0.2834 23573TIP3 OH241617 0.276 5.191 2.621 0.1565 -0.2934 -0.4242 23573TIP3 H141618 0.319 5.277 2.624 0.1794 -0.3175 -0.0438 23573TIP3 H241619 0.215 5.193 2.694 0.3289 -0.6932 -0.2696 23574TIP3 OH241620 10.163 10.493 13.054 0.4015 -0.4731 -0.1638 23574TIP3 H141621 10.139 10.407 13.020 0.4729 0.2403 -2.1337 23574TIP3 H241622 10.083 10.545 13.045 0.4849 -0.1973 0.6191 23575TIP3 OH241623 2.173 7.188 0.458 -0.0227 0.1253 -0.4381 23575TIP3 H141624 2.166 7.246 0.382 -0.3937 2.4713 1.2679 23575TIP3 H241625 2.083 7.178 0.489 0.0902 -1.0183 -0.4471 23576TIP3 OH241626 10.119 1.918 14.930 -0.3749 0.3691 0.1183 23576TIP3 H141627 10.208 1.889 14.951 0.6579 2.7108 -0.7281 23576TIP3 H241628 10.112 2.005 14.970 -1.8517 0.7224 -0.8338 23577TIP3 OH241629 2.663 11.239 3.913 -0.4106 0.8508 0.1624 23577TIP3 H141630 2.653 11.334 3.911 -1.1451 0.7768 -0.8192 23577TIP3 H241631 2.750 11.223 3.877 -0.4565 1.1461 -0.0847 23578TIP3 OH241632 0.157 1.637 12.888 -0.2601 -0.7656 0.0704 23578TIP3 H141633 0.214 1.585 12.945 -0.0339 -3.7381 -2.5916 23578TIP3 H241634 0.077 1.650 12.940 1.1404 -0.3414 2.2474 23579TIP3 OH241635 9.314 3.357 15.325 0.3087 -0.2054 0.0532 23579TIP3 H141636 9.258 3.431 15.345 1.6482 1.0347 -0.5780 23579TIP3 H241637 9.388 3.366 15.385 -0.0949 -1.7912 0.8612 23580TIP3 OH241638 10.564 1.541 2.976 0.0054 0.0921 0.3679 23580TIP3 H141639 10.542 1.568 3.065 0.2996 -1.5554 0.9658 23580TIP3 H241640 10.605 1.455 2.986 -0.2191 -0.2524 -1.3763 23581TIP3 OH241641 6.331 0.217 13.564 0.6105 -0.0952 0.2347 23581TIP3 H141642 6.374 0.246 13.483 0.7709 0.8972 0.6659 23581TIP3 H241643 6.357 0.125 13.573 -1.3407 -0.9717 -2.0989 23582TIP3 OH241644 9.067 0.774 0.923 -0.5389 0.1680 -0.3668 23582TIP3 H141645 9.112 0.836 0.981 0.3033 -0.3194 -0.4803 23582TIP3 H241646 9.010 0.724 0.981 -1.3702 1.1711 -0.3019 23583TIP3 OH241647 10.388 2.392 10.646 -0.1222 0.2168 -0.0487 23583TIP3 H141648 10.330 2.329 10.604 -0.8858 1.6398 -1.1712 23583TIP3 H241649 10.336 2.431 10.716 -0.0522 0.5000 -0.1549 23584TIP3 OH241650 4.461 4.722 4.924 0.5133 0.0130 -0.1305 23584TIP3 H141651 4.550 4.729 4.956 0.9563 -2.2065 -0.7216 23584TIP3 H241652 4.455 4.635 4.886 -1.4378 0.6887 -1.5892 23585TIP3 OH241653 2.930 10.436 13.106 -0.1643 -0.4110 -0.0836 23585TIP3 H141654 2.906 10.437 13.199 -1.7902 -1.4767 -0.4551 23585TIP3 H241655 2.911 10.525 13.075 -0.8462 -0.4148 0.3132 23586TIP3 OH241656 4.100 4.732 3.558 0.1189 -0.1527 0.2261 23586TIP3 H141657 4.186 4.735 3.516 -0.3461 -1.2109 -0.8477 23586TIP3 H241658 4.117 4.691 3.643 0.6111 -0.7392 -0.1472 23587TIP3 OH241659 0.196 8.022 3.995 -0.6513 -0.6666 0.3580 23587TIP3 H141660 0.102 8.016 4.014 -1.2241 1.5211 -1.3242 23587TIP3 H241661 0.229 8.088 4.056 -0.0536 -1.7588 1.2619 23588TIP3 OH241662 8.629 4.975 1.920 -0.6183 -0.4776 0.4785 23588TIP3 H141663 8.606 5.065 1.940 0.1805 -0.0807 -0.3514 23588TIP3 H241664 8.695 4.951 1.985 -0.6718 -0.3931 0.5636 23589TIP3 OH241665 0.965 7.435 11.301 -0.0064 -0.4465 0.2031 23589TIP3 H141666 0.924 7.467 11.381 0.6653 -1.7789 1.1248 23589TIP3 H241667 0.935 7.344 11.293 0.2345 -0.4490 -0.8557 23590TIP3 OH241668 2.490 0.178 6.025 0.5968 -0.5485 0.8506 23590TIP3 H141669 2.487 0.117 6.098 -0.0654 -1.1555 0.3246 23590TIP3 H241670 2.536 0.130 5.955 1.6124 0.1750 0.9893 23591TIP3 OH241671 9.960 3.600 14.247 -0.4523 -0.4966 0.1373 23591TIP3 H141672 9.915 3.684 14.244 1.1438 0.4341 0.7711 23591TIP3 H241673 10.051 3.623 14.266 -0.0297 -2.3914 0.5599 23592TIP3 OH241674 11.482 6.450 3.231 -0.4548 0.1700 0.0347 23592TIP3 H141675 11.527 6.532 3.249 0.6793 -0.1859 -1.0158 23592TIP3 H241676 11.480 6.404 3.315 0.0656 0.7247 0.3586 23593TIP3 OH241677 10.300 2.852 10.701 -0.3369 -0.3599 0.2186 23593TIP3 H141678 10.255 2.804 10.632 -1.4087 0.5374 0.2595 23593TIP3 H241679 10.390 2.863 10.668 -0.8367 0.0905 -1.0605 23594TIP3 OH241680 4.529 0.727 3.807 -0.5568 -0.5851 -0.5326 23594TIP3 H141681 4.573 0.646 3.833 -0.1957 -0.4372 -0.6703 23594TIP3 H241682 4.440 0.700 3.784 -0.7189 -0.7989 0.3166 23595TIP3 OH241683 1.898 1.489 3.863 0.0781 0.6322 0.4165 23595TIP3 H141684 1.814 1.534 3.871 0.0694 0.7874 -0.4717 23595TIP3 H241685 1.875 1.400 3.837 0.2307 1.0433 -1.2072 23596TIP3 OH241686 10.142 8.835 5.642 -0.4269 -0.1468 -0.1109 23596TIP3 H141687 10.068 8.860 5.696 -0.8094 -0.8263 -0.3059 23596TIP3 H241688 10.217 8.879 5.681 -0.5396 -1.2976 1.4996 23597TIP3 OH241689 2.599 9.451 3.126 0.3342 -0.5533 0.4732 23597TIP3 H141690 2.511 9.423 3.153 -0.0671 -1.0847 -1.2852 23597TIP3 H241691 2.621 9.521 3.187 -2.2221 1.0940 -0.3261 23598TIP3 OH241692 10.571 10.622 2.661 -0.1593 -0.5360 -0.1916 23598TIP3 H141693 10.661 10.630 2.630 -0.1747 -1.0817 -0.3776 23598TIP3 H241694 10.517 10.641 2.585 -0.1987 -1.1690 -0.3221 23599TIP3 OH241695 7.739 4.214 15.096 0.4079 -0.0305 -0.1409 23599TIP3 H141696 7.692 4.275 15.038 -0.8680 0.1896 1.0590 23599TIP3 H241697 7.798 4.270 15.147 0.2128 0.0243 0.0256 23600TIP3 OH241698 3.643 11.311 4.453 1.0704 0.6393 0.0587 23600TIP3 H141699 3.584 11.291 4.379 -0.1200 -0.5459 1.2722 23600TIP3 H241700 3.599 11.382 4.500 -1.2592 -2.2883 2.7856 23601TIP3 OH241701 11.120 10.018 3.766 -0.0356 0.8162 -0.1760 23601TIP3 H141702 11.068 10.099 3.758 0.3950 1.0430 -0.7571 23601TIP3 H241703 11.194 10.032 3.707 0.1943 0.1108 -0.0563 23602TIP3 OH241704 0.531 4.855 14.613 -0.0498 0.3194 0.2980 23602TIP3 H141705 0.483 4.773 14.607 0.1650 -0.0263 2.3573 23602TIP3 H241706 0.480 4.909 14.674 1.5635 0.3415 1.7020 23603TIP3 OH241707 0.660 4.950 2.580 -0.5971 -0.4664 0.1924 23603TIP3 H141708 0.662 4.857 2.603 -0.9207 -0.0069 2.2319 23603TIP3 H241709 0.577 4.961 2.533 -0.3793 -1.2622 -0.4083 23604TIP3 OH241710 11.731 8.596 10.326 -0.4853 -0.0228 -0.1426 23604TIP3 H141711 11.635 8.598 10.323 -0.4912 0.4358 0.1645 23604TIP3 H241712 11.751 8.559 10.413 -0.3826 -0.2376 -0.2564 23605TIP3 OH241713 6.729 5.861 12.883 0.4848 -0.4790 -0.0177 23605TIP3 H141714 6.778 5.810 12.818 -0.0757 0.4941 -1.2591 23605TIP3 H241715 6.788 5.869 12.957 1.7638 -0.3144 -1.0234 23606TIP3 OH241716 9.710 0.015 5.320 -0.3191 0.1316 0.6731 23606TIP3 H141717 9.790 12.087 5.332 0.3317 1.1495 0.8170 23606TIP3 H241718 9.666 12.098 5.246 0.7292 0.0345 0.0938 23607TIP3 OH241719 3.904 9.921 9.850 -0.4989 0.1561 -0.9848 23607TIP3 H141720 3.858 9.988 9.799 -0.9251 0.3348 -0.3855 23607TIP3 H241721 3.864 9.839 9.822 -1.4794 0.3384 -0.2028 23608TIP3 OH241722 1.471 8.547 2.537 -0.2940 0.9735 0.5096 23608TIP3 H141723 1.553 8.501 2.558 -1.3239 -0.8798 0.6733 23608TIP3 H241724 1.447 8.516 2.450 -1.5712 0.3117 1.0669 23609TIP3 OH241725 6.085 9.995 14.239 -0.0583 0.3954 0.1620 23609TIP3 H141726 6.067 10.052 14.165 2.7819 1.0996 -0.1169 23609TIP3 H241727 6.149 10.044 14.292 -0.6561 -0.8320 2.1434 23610TIP3 OH241728 2.722 8.689 10.897 -0.2881 -0.2601 0.0234 23610TIP3 H141729 2.716 8.698 10.802 -1.6048 -2.2866 -0.1369 23610TIP3 H241730 2.647 8.738 10.931 -0.2305 -0.1454 -0.0137 23611TIP3 OH241731 9.619 5.216 12.563 0.1493 -0.0979 1.0301 23611TIP3 H141732 9.565 5.193 12.487 -0.1294 -2.3626 1.8571 23611TIP3 H241733 9.571 5.286 12.607 -2.4968 -2.3680 2.0293 23612TIP3 OH241734 10.327 2.494 3.950 -0.3659 0.3675 -0.5251 23612TIP3 H141735 10.271 2.446 4.011 1.6032 -0.8039 0.4752 23612TIP3 H241736 10.386 2.428 3.915 0.9951 1.6842 -0.8217 23613TIP3 OH241737 2.040 6.761 5.210 -0.5382 -0.6386 -0.3391 23613TIP3 H141738 1.973 6.741 5.144 -1.0136 1.6420 -0.6437 23613TIP3 H241739 2.115 6.792 5.159 -0.1416 -0.8446 0.1178 23614TIP3 OH241740 8.112 0.306 5.211 0.0968 -0.0648 -1.1829 23614TIP3 H141741 8.127 0.367 5.283 -0.9125 -0.4355 -0.6406 23614TIP3 H241742 8.199 0.287 5.177 0.6924 -0.5042 0.4718 23615TIP3 OH241743 4.607 6.585 1.163 0.0957 0.1591 0.3338 23615TIP3 H141744 4.652 6.501 1.175 0.1888 0.3838 1.7601 23615TIP3 H241745 4.628 6.611 1.074 0.9327 -0.8335 0.2208 23616TIP3 OH241746 7.221 5.149 1.785 -0.8954 0.2889 -0.3741 23616TIP3 H141747 7.292 5.190 1.735 -1.5460 1.2315 -0.5476 23616TIP3 H241748 7.251 5.151 1.876 1.2934 -3.4145 -0.7999 23617TIP3 OH241749 6.106 6.376 13.231 0.1784 0.6248 -0.1613 23617TIP3 H141750 6.120 6.376 13.326 -1.8072 2.6852 0.2110 23617TIP3 H241751 6.093 6.284 13.209 -0.4374 0.2023 1.7795 23618TIP3 OH241752 11.799 5.169 3.937 0.0355 -0.1758 -0.1678 23618TIP3 H141753 11.729 5.217 3.980 0.2787 1.1420 -1.1841 23618TIP3 H241754 11.798 5.083 3.978 -0.4675 0.6549 1.6533 23619TIP3 OH241755 8.507 7.801 1.160 -0.5519 -0.3391 0.9157 23619TIP3 H141756 8.433 7.816 1.100 0.9238 2.9308 -0.3244 23619TIP3 H241757 8.577 7.769 1.104 -0.0364 -0.1273 1.4299 23620TIP3 OH241758 9.370 3.354 11.765 0.0727 -0.0737 -0.1559 23620TIP3 H141759 9.464 3.334 11.767 -0.2627 -1.7476 -0.3693 23620TIP3 H241760 9.344 3.352 11.857 0.0323 -0.7055 -0.1783 23621TIP3 OH241761 12.099 4.232 2.270 -0.3299 -0.4643 0.0130 23621TIP3 H141762 12.079 4.290 2.343 0.1134 -0.8334 0.4396 23621TIP3 H241763 12.024 4.173 2.264 -1.4442 1.0403 -1.3441 23622TIP3 OH241764 9.447 0.651 4.800 0.3791 0.3948 -0.1060 23622TIP3 H141765 9.424 0.676 4.710 -0.2634 0.3408 0.0338 23622TIP3 H241766 9.392 0.707 4.855 0.4859 0.1617 0.2423 23623TIP3 OH241767 11.597 2.058 3.462 0.3883 0.4841 -0.3988 23623TIP3 H141768 11.643 2.082 3.543 1.4057 -2.3218 -0.0363 23623TIP3 H241769 11.597 2.139 3.410 1.4776 1.8502 1.5670 23624TIP3 OH241770 0.548 4.315 4.632 -0.0649 0.7014 0.1630 23624TIP3 H141771 0.534 4.345 4.542 -0.2031 1.2190 0.3508 23624TIP3 H241772 0.479 4.360 4.683 -0.8042 -0.5712 0.3307 23625TIP3 OH241773 5.424 4.260 1.487 -0.4650 -0.2763 0.4349 23625TIP3 H141774 5.487 4.332 1.494 0.2467 -0.8795 0.4342 23625TIP3 H241775 5.475 4.181 1.509 -0.7918 -0.9757 -1.1571 23626TIP3 OH241776 10.052 9.278 3.206 -0.0721 -0.1081 0.1528 23626TIP3 H141777 10.113 9.229 3.151 0.9404 0.1327 1.0444 23626TIP3 H241778 10.052 9.367 3.169 0.9319 0.1637 0.7726 23627TIP3 OH241779 11.134 9.216 14.181 -0.6879 0.2060 0.3149 23627TIP3 H141780 11.176 9.173 14.106 0.0162 1.1747 0.1347 23627TIP3 H241781 11.044 9.181 14.181 -0.5663 -0.1561 -0.6999 23628TIP3 OH241782 1.423 6.694 14.026 -0.4985 -0.1642 0.0386 23628TIP3 H141783 1.388 6.636 13.958 -0.8005 -0.0093 0.0589 23628TIP3 H241784 1.480 6.638 14.078 0.5660 -0.0565 -0.9574 23629TIP3 OH241785 11.536 5.877 0.139 -0.2373 0.3559 -0.1179 23629TIP3 H141786 11.476 5.896 0.067 -0.1067 0.5161 -0.1839 23629TIP3 H241787 11.613 5.930 0.121 -0.5507 1.0889 0.6060 23630TIP3 OH241788 0.269 1.797 11.501 0.1679 0.0195 0.0603 23630TIP3 H141789 0.306 1.766 11.419 0.7482 3.7365 -1.2648 23630TIP3 H241790 0.221 1.876 11.478 -0.8135 0.4607 3.1261 23631TIP3 OH241791 7.403 5.352 15.333 -0.2280 0.2408 -0.3111 23631TIP3 H141792 7.355 5.297 15.395 -0.3155 -0.9153 -1.3838 23631TIP3 H241793 7.421 5.295 15.259 1.8040 0.9760 -0.4380 23632TIP3 OH241794 7.042 4.592 13.060 0.5866 0.2754 -0.4642 23632TIP3 H141795 7.067 4.671 13.013 0.7454 1.1313 0.9860 23632TIP3 H241796 7.112 4.529 13.043 -0.0046 0.0761 -2.4044 23633TIP3 OH241797 4.328 5.371 13.656 0.1587 0.2345 -0.3106 23633TIP3 H141798 4.352 5.320 13.578 -0.1885 0.1782 -0.3836 23633TIP3 H241799 4.320 5.306 13.726 -0.0105 0.2209 -0.3414 23634TIP3 OH241800 5.215 7.410 11.618 0.9250 -0.1361 0.5168 23634TIP3 H141801 5.180 7.433 11.532 1.3277 1.5720 0.7698 23634TIP3 H241802 5.228 7.315 11.614 -0.4158 -0.3072 -0.7878 23635TIP3 OH241803 11.332 9.720 12.229 0.2441 -0.3878 0.3195 23635TIP3 H141804 11.266 9.786 12.252 0.1656 -0.0691 -0.7836 23635TIP3 H241805 11.380 9.758 12.155 1.8427 -0.5015 1.2442 23636TIP3 OH241806 3.065 1.886 14.780 -0.0293 -0.8407 -0.1006 23636TIP3 H141807 3.158 1.907 14.789 -0.4821 1.1538 0.3057 23636TIP3 H241808 3.043 1.841 14.862 0.4891 -0.9817 -0.0337 23637TIP3 OH241809 7.396 0.403 1.126 -0.4008 -0.1602 0.3230 23637TIP3 H141810 7.469 0.359 1.083 -1.8043 -0.2864 -2.0850 23637TIP3 H241811 7.435 0.445 1.203 1.6729 -2.3807 0.5837 23638TIP3 OH241812 8.817 2.559 14.496 -0.1100 -0.3925 -0.4182 23638TIP3 H141813 8.869 2.537 14.419 -0.9897 -3.1149 -0.3526 23638TIP3 H241814 8.737 2.508 14.486 -1.7009 1.7355 0.7138 23639TIP3 OH241815 9.090 0.321 14.574 -0.4466 -0.5198 -0.1816 23639TIP3 H141816 9.024 0.309 14.643 -1.0212 -0.9756 -0.7985 23639TIP3 H241817 9.173 0.297 14.616 -0.7982 -0.8693 0.3291 23640TIP3 OH241818 0.186 7.217 12.492 0.2468 -0.0728 0.5966 23640TIP3 H141819 0.217 7.127 12.489 0.3172 -0.0521 -2.4291 23640TIP3 H241820 0.107 7.214 12.545 0.8234 -1.7011 1.4032 23641TIP3 OH241821 8.316 6.997 9.663 -0.0137 -0.5815 -0.6394 23641TIP3 H141822 8.387 7.058 9.644 0.1318 -0.5251 0.0803 23641TIP3 H241823 8.305 7.001 9.757 -1.4674 -0.0535 -0.8154 23642TIP3 OH241824 4.486 11.323 13.574 0.2384 0.0875 -0.2007 23642TIP3 H141825 4.554 11.388 13.555 0.6601 -0.6210 -1.2226 23642TIP3 H241826 4.524 11.240 13.546 -0.6173 -0.4873 0.3000 23643TIP3 OH241827 3.113 0.676 5.663 -0.4092 -0.3695 -0.3597 23643TIP3 H141828 3.167 0.754 5.676 -0.8722 0.0090 -0.6667 23643TIP3 H241829 3.070 0.661 5.747 -0.4408 -0.2019 -0.3466 23644TIP3 OH241830 3.907 6.482 11.928 0.4101 -0.0376 -0.3475 23644TIP3 H141831 3.896 6.423 11.854 2.6879 -0.1527 -0.6603 23644TIP3 H241832 3.889 6.569 11.893 0.2203 -0.2133 -0.6934 23645TIP3 OH241833 2.723 0.636 0.416 -0.3341 -0.0361 0.0236 23645TIP3 H141834 2.682 0.673 0.495 0.2740 0.8684 -0.0595 23645TIP3 H241835 2.684 0.550 0.407 -0.5115 -0.1128 1.2546 23646TIP3 OH241836 7.678 4.693 3.448 0.6142 -0.3965 0.6700 23646TIP3 H141837 7.703 4.773 3.401 0.6094 -1.8849 -2.1330 23646TIP3 H241838 7.611 4.720 3.510 1.3595 1.9221 0.5332 23647TIP3 OH241839 5.088 6.778 13.047 0.2519 -0.3420 -0.3559 23647TIP3 H141840 5.132 6.817 13.122 0.4764 1.0791 -1.1873 23647TIP3 H241841 5.135 6.697 13.030 0.4635 -0.4673 0.7572 23648TIP3 OH241842 5.030 0.215 0.524 -0.3498 0.2900 0.2141 23648TIP3 H141843 5.038 0.166 0.443 -1.2284 -0.9261 0.8430 23648TIP3 H241844 5.051 0.305 0.500 -0.5128 -0.0672 -1.3312 23649TIP3 OH241845 8.980 7.658 13.048 0.4451 -0.1568 0.4726 23649TIP3 H141846 9.018 7.623 13.128 3.5736 1.7244 -0.0224 23649TIP3 H241847 9.008 7.598 12.979 1.9359 0.7639 0.2268 23650TIP3 OH241848 3.637 7.523 14.486 -0.6685 0.2689 0.2762 23650TIP3 H141849 3.576 7.565 14.425 -1.0688 3.4040 2.5626 23650TIP3 H241850 3.585 7.510 14.566 0.8284 0.1450 1.2795 23651TIP3 OH241851 2.146 5.166 13.025 0.0067 0.6174 -0.7296 23651TIP3 H141852 2.200 5.239 13.056 1.2669 -2.1346 4.8363 23651TIP3 H241853 2.063 5.177 13.070 -0.2001 -0.6968 -0.7626 23652TIP3 OH241854 8.197 2.491 10.568 0.8128 -0.4068 0.0325 23652TIP3 H141855 8.214 2.397 10.564 0.0694 -0.5403 -0.3070 23652TIP3 H241856 8.275 2.528 10.608 1.8278 -0.9797 -1.3431 23653TIP3 OH241857 6.254 8.681 5.207 -0.3761 0.1824 -0.2341 23653TIP3 H141858 6.168 8.674 5.165 -0.1619 -1.3218 -0.4961 23653TIP3 H241859 6.235 8.715 5.295 -1.1961 0.2607 -0.4331 23654TIP3 OH241860 11.223 3.073 2.491 -0.0756 0.5509 0.1267 23654TIP3 H141861 11.234 3.096 2.399 -1.7905 0.4999 -0.1187 23654TIP3 H241862 11.166 3.142 2.527 -1.3928 -0.6980 0.5315 23655TIP3 OH241863 7.871 10.917 10.149 -0.0993 0.1101 1.1354 23655TIP3 H141864 7.900 10.971 10.076 -0.6951 -1.1575 -0.0911 23655TIP3 H241865 7.944 10.857 10.164 0.1394 0.5581 1.7902 23656TIP3 OH241866 4.562 6.447 12.923 -0.0897 0.2361 -0.7908 23656TIP3 H141867 4.586 6.505 12.995 -2.0684 -0.6056 0.6486 23656TIP3 H241868 4.557 6.504 12.847 0.3003 1.5116 0.1039 23657TIP3 OH241869 5.861 10.281 9.722 0.1984 0.3397 -0.0898 23657TIP3 H141870 5.824 10.338 9.655 -0.5469 0.5258 0.4625 23657TIP3 H241871 5.930 10.232 9.677 -0.2712 0.4736 -0.9792 23658TIP3 OH241872 6.639 0.747 4.124 0.3902 -0.1027 -0.3379 23658TIP3 H141873 6.554 0.734 4.083 -0.1307 -0.7815 0.8906 23658TIP3 H241874 6.654 0.666 4.175 0.7609 0.8693 1.1700 23659TIP3 OH241875 0.899 4.030 1.623 -0.6325 0.6479 -0.2440 23659TIP3 H141876 0.913 3.975 1.700 -0.3258 0.4034 -0.4735 23659TIP3 H241877 0.864 4.112 1.658 1.4915 1.3507 0.3792 23660TIP3 OH241878 7.272 5.480 0.476 0.6259 0.3607 -0.1912 23660TIP3 H141879 7.353 5.431 0.486 -0.7789 -1.6976 2.4482 23660TIP3 H241880 7.300 5.568 0.451 3.4872 -0.7872 -1.4635 23661TIP3 OH241881 1.278 7.254 6.178 -0.1925 -0.0308 0.1818 23661TIP3 H141882 1.249 7.216 6.095 0.0712 -1.7859 0.8506 23661TIP3 H241883 1.367 7.286 6.160 0.7463 -2.3633 0.2663 23662TIP3 OH241884 7.394 8.320 10.532 0.0809 -0.1435 -0.1309 23662TIP3 H141885 7.465 8.342 10.593 -0.1603 0.9199 -0.2146 23662TIP3 H241886 7.359 8.405 10.505 -1.1225 -0.6588 -0.2144 23663TIP3 OH241887 1.058 1.567 11.749 -0.2161 0.0263 -0.1242 23663TIP3 H141888 1.089 1.498 11.807 0.2226 2.2216 2.4867 23663TIP3 H241889 1.112 1.643 11.771 0.3177 0.9265 -3.8775 23664TIP3 OH241890 10.113 0.404 11.042 -0.2945 0.3242 -0.3089 23664TIP3 H141891 10.050 0.445 10.983 -1.1189 0.3722 0.5817 23664TIP3 H241892 10.111 0.458 11.121 0.7193 0.2074 -0.1889 23665TIP3 OH241893 1.507 2.033 11.059 0.1088 -0.5638 0.1812 23665TIP3 H141894 1.498 2.111 11.113 1.7006 0.2834 -0.6818 23665TIP3 H241895 1.466 1.963 11.110 -0.3925 0.6194 1.4628 23666TIP3 OH241896 9.770 5.405 12.999 -0.4473 0.0900 0.3947 23666TIP3 H141897 9.801 5.421 13.088 -2.7542 2.0139 0.9525 23666TIP3 H241898 9.785 5.487 12.953 1.1908 -1.0290 -1.2228 23667TIP3 OH241899 1.834 6.429 5.755 0.1503 -0.0877 0.2634 23667TIP3 H141900 1.789 6.448 5.672 -1.9694 -0.1234 1.3408 23667TIP3 H241901 1.921 6.468 5.744 -1.0588 2.5164 -0.9049 23668TIP3 OH241902 0.029 7.188 4.796 -0.2855 -0.9820 -0.1030 23668TIP3 H141903 0.074 7.118 4.748 -1.5922 -1.6009 -0.4790 23668TIP3 H241904 0.099 7.237 4.839 1.1484 0.4635 -3.6729 23669TIP3 OH241905 4.447 6.254 12.802 0.4542 -0.1327 -0.5707 23669TIP3 H141906 4.471 6.231 12.712 1.0617 -1.7689 -0.0355 23669TIP3 H241907 4.511 6.320 12.828 1.5332 -1.0802 -0.7161 23670TIP3 OH241908 8.676 8.485 1.331 0.1211 -0.4023 -0.0231 23670TIP3 H141909 8.735 8.438 1.273 -0.8017 -1.9568 0.2639 23670TIP3 H241910 8.728 8.501 1.410 1.1146 1.0057 -0.9098 23671TIP3 OH241911 10.219 2.241 0.106 -0.1897 0.5043 -0.2673 23671TIP3 H141912 10.125 2.224 0.099 -0.0303 -2.1040 2.0620 23671TIP3 H241913 10.228 2.301 0.180 0.0161 -1.4769 1.4177 23672TIP3 OH241914 2.464 2.741 2.108 0.0417 0.1216 0.6212 23672TIP3 H141915 2.384 2.690 2.120 0.1399 0.0291 0.9026 23672TIP3 H241916 2.468 2.797 2.186 0.7212 -0.5235 1.0694 23673TIP3 OH241917 6.583 10.716 4.927 0.3731 0.0625 0.1965 23673TIP3 H141918 6.619 10.661 4.996 -1.3219 -1.2369 0.1306 23673TIP3 H241919 6.547 10.654 4.863 0.2658 1.2445 -0.9295 23674TIP3 OH241920 7.864 8.569 11.728 0.1146 -0.4893 0.3393 23674TIP3 H141921 7.921 8.608 11.794 -0.3933 1.8534 -0.5063 23674TIP3 H241922 7.804 8.513 11.777 1.6419 -1.1640 1.4886 23675TIP3 OH241923 7.406 4.447 1.521 -0.3357 0.6973 -0.0602 23675TIP3 H141924 7.426 4.485 1.435 0.1760 1.3832 0.3434 23675TIP3 H241925 7.377 4.358 1.502 1.7820 0.0979 -0.8265 23676TIP3 OH241926 2.731 7.745 15.056 0.1426 -0.5764 -0.0212 23676TIP3 H141927 2.769 7.829 15.083 -0.4638 -0.1873 -0.3493 23676TIP3 H241928 2.692 7.709 15.135 0.5221 -0.6159 0.1503 23677TIP3 OH241929 4.452 2.837 15.358 0.1277 0.2988 0.2040 23677TIP3 H141930 4.496 2.874 15.435 -0.1966 1.9140 -0.3343 23677TIP3 H241931 4.512 2.854 15.285 -1.0500 2.0004 -0.4424 23678TIP3 OH241932 2.485 9.666 0.822 -0.0348 -0.0879 -0.4101 23678TIP3 H141933 2.516 9.756 0.830 0.4617 -0.2979 0.0339 23678TIP3 H241934 2.461 9.641 0.911 0.2680 -0.5483 -0.4562 23679TIP3 OH241935 6.772 0.447 11.499 -0.2035 -0.7542 0.2058 23679TIP3 H141936 6.808 0.466 11.413 0.3791 -0.9268 0.4011 23679TIP3 H241937 6.679 0.468 11.493 -0.0498 -0.2302 -0.2930 23680TIP3 OH241938 5.627 2.812 10.478 -0.2199 -0.5848 -0.0181 23680TIP3 H141939 5.666 2.771 10.555 1.9367 0.8948 -0.2292 23680TIP3 H241940 5.623 2.741 10.413 -0.9402 -1.5473 1.0278 23681TIP3 OH241941 11.626 1.944 0.011 0.0512 -0.2735 0.6385 23681TIP3 H141942 11.566 1.919 15.401 -1.7911 -0.2574 2.1050 23681TIP3 H241943 11.665 2.026 15.443 1.2381 -1.4878 -1.4085 23682TIP3 OH241944 4.703 7.745 1.090 -0.2714 0.1652 -0.0137 23682TIP3 H141945 4.611 7.721 1.089 0.1194 -1.5459 1.0139 23682TIP3 H241946 4.704 7.840 1.101 -1.8933 0.3669 -1.3016 23683TIP3 OH241947 10.068 11.606 5.521 -0.7809 0.2770 -0.3241 23683TIP3 H141948 10.005 11.596 5.592 -4.0790 0.7628 -2.9218 23683TIP3 H241949 10.095 11.698 5.524 1.2671 -0.3131 1.8115 23684TIP3 OH241950 9.977 11.717 14.420 -0.3868 0.4865 -0.4568 23684TIP3 H141951 10.047 11.767 14.462 1.6586 -1.8744 -0.8960 23684TIP3 H241952 9.961 11.763 14.337 3.2697 -0.8126 -2.0847 23685TIP3 OH241953 5.452 9.262 10.266 -0.2353 0.0337 0.1409 23685TIP3 H141954 5.382 9.199 10.280 -0.7005 0.1865 -1.3597 23685TIP3 H241955 5.464 9.264 10.171 0.5857 1.3206 0.2503 23686TIP3 OH241956 0.125 8.287 1.981 -0.5749 -0.1133 0.4210 23686TIP3 H141957 0.044 8.274 2.029 -0.3108 2.0309 1.5979 23686TIP3 H241958 0.101 8.343 1.907 -0.4169 -0.7635 -0.1353 23687TIP3 OH241959 5.843 10.228 0.341 -0.1752 0.1236 0.3135 23687TIP3 H141960 5.928 10.264 0.366 -1.4026 1.8548 2.4255 23687TIP3 H241961 5.783 10.303 0.347 -2.2287 -1.4810 1.0718 23688TIP3 OH241962 11.712 11.449 13.706 0.4285 -0.0880 -0.1844 23688TIP3 H141963 11.679 11.538 13.701 -0.4650 -0.4280 -0.5402 23688TIP3 H241964 11.681 11.407 13.625 0.9268 -0.6834 -0.0733 23689TIP3 OH241965 8.451 6.833 9.502 0.3169 0.5094 -1.0925 23689TIP3 H141966 8.391 6.856 9.573 -0.1314 -2.3568 -0.4041 23689TIP3 H241967 8.476 6.917 9.463 -0.5096 2.1022 1.5464 23690TIP3 OH241968 7.276 2.673 2.598 -0.4067 -0.0444 -0.1003 23690TIP3 H141969 7.370 2.669 2.579 -0.0757 -2.8214 1.5082 23690TIP3 H241970 7.235 2.693 2.514 1.5937 0.8103 -0.9221 23691TIP3 OH241971 3.567 2.542 2.653 0.2959 -0.0984 -0.5384 23691TIP3 H141972 3.597 2.606 2.717 -0.9885 0.5905 -0.5885 23691TIP3 H241973 3.625 2.554 2.578 0.4307 0.6108 -0.3272 23692TIP3 OH241974 5.816 6.193 13.271 0.0677 0.3291 -0.0722 23692TIP3 H141975 5.836 6.116 13.218 -1.4218 0.6326 -1.1540 23692TIP3 H241976 5.896 6.210 13.321 1.2891 -0.3928 -1.7034 23693TIP3 OH241977 5.448 3.762 0.089 0.4274 -0.1579 -0.5150 23693TIP3 H141978 5.440 3.709 0.010 -2.1813 -0.4224 -0.1459 23693TIP3 H241979 5.475 3.699 0.157 -0.3971 -0.5653 -0.5583 23694TIP3 OH241980 10.998 1.177 12.341 0.2739 0.3187 -0.2914 23694TIP3 H141981 10.926 1.233 12.314 -0.2631 -0.2877 -0.1491 23694TIP3 H241982 11.016 1.122 12.265 1.6486 1.5241 -0.8694 23695TIP3 OH241983 6.717 5.109 2.892 -0.4418 -0.3433 0.8686 23695TIP3 H141984 6.657 5.160 2.839 0.7271 0.2389 0.0709 23695TIP3 H241985 6.740 5.166 2.965 -0.3950 -0.3324 0.8457 23696TIP3 OH241986 1.956 7.814 0.447 -0.1149 0.8912 -0.4853 23696TIP3 H141987 1.931 7.827 0.539 1.8529 0.6258 0.1436 23696TIP3 H241988 2.009 7.734 0.447 0.3917 1.1967 -1.7378 23697TIP3 OH241989 6.538 11.334 11.773 -0.2331 0.8251 0.4872 23697TIP3 H141990 6.463 11.393 11.775 0.0174 1.1857 -0.2901 23697TIP3 H241991 6.526 11.282 11.693 0.1442 0.6132 0.5635 23698TIP3 OH241992 10.242 0.522 2.176 -0.1665 0.0075 0.2563 23698TIP3 H141993 10.311 0.585 2.151 -0.3608 0.1249 0.0041 23698TIP3 H241994 10.218 0.480 2.093 -1.6742 1.2600 -0.0043 23699TIP3 OH241995 11.795 2.800 1.813 0.1990 0.3626 -0.1788 23699TIP3 H141996 11.705 2.814 1.842 1.1991 0.0390 3.7216 23699TIP3 H241997 11.830 2.888 1.799 -0.0812 0.6586 0.8367 23700TIP3 OH241998 4.116 1.933 0.688 -0.1333 0.3000 -0.3624 23700TIP3 H141999 4.088 1.952 0.598 -1.2049 -0.0541 -0.1214 23700TIP3 H242000 4.202 1.975 0.696 0.7270 -0.9961 -2.0529 23701TIP3 OH242001 3.714 9.058 14.869 0.1990 -0.4996 -0.4357 23701TIP3 H142002 3.636 9.068 14.814 -0.0528 2.8933 0.3552 23701TIP3 H242003 3.784 9.036 14.807 -0.7869 -0.5333 -1.5804 23702TIP3 OH242004 8.778 11.629 15.015 -0.2414 -0.5815 -0.2934 23702TIP3 H142005 8.783 11.535 15.030 -0.8742 -0.6104 -0.2398 23702TIP3 H242006 8.864 11.662 15.042 0.2006 -1.2189 -0.8776 23703TIP3 OH242007 0.278 5.091 11.893 -0.6352 0.2403 0.0213 23703TIP3 H142008 0.189 5.119 11.916 -0.9251 1.3045 -2.1247 23703TIP3 H242009 0.281 5.096 11.797 1.2457 -1.3730 -0.0861 23704TIP3 OH242010 0.367 6.475 15.197 0.3483 0.2335 -0.3617 23704TIP3 H142011 0.349 6.555 15.149 1.9183 0.0217 -1.3887 23704TIP3 H242012 0.328 6.406 15.144 -0.5975 0.2430 0.2861 23705TIP3 OH242013 6.842 1.811 3.540 0.2841 0.0520 0.0378 23705TIP3 H142014 6.872 1.754 3.470 -0.7098 -0.6622 0.1704 23705TIP3 H242015 6.748 1.822 3.525 0.5282 2.1229 -0.2963 23706TIP3 OH242016 9.892 7.210 11.942 -0.1804 -0.3647 -0.2038 23706TIP3 H142017 9.940 7.278 11.989 -1.4534 0.3101 0.1499 23706TIP3 H242018 9.959 7.144 11.921 1.0916 1.0145 -0.6381 23707TIP3 OH242019 1.870 3.511 9.945 -0.0003 -0.1355 -0.1381 23707TIP3 H142020 1.903 3.598 9.967 1.1878 0.0488 -2.3455 23707TIP3 H242021 1.896 3.498 9.853 -2.6848 -1.6349 -0.7864 23708TIP3 OH242022 4.718 4.404 1.933 -0.0820 -0.0765 0.2624 23708TIP3 H142023 4.683 4.400 2.022 0.2295 -0.3710 0.3761 23708TIP3 H242024 4.705 4.495 1.906 -1.0806 -0.2165 0.2337 23709TIP3 OH242025 11.904 3.019 12.003 0.2405 0.0779 -0.5754 23709TIP3 H142026 11.944 2.977 11.927 0.8913 1.1347 -0.8433 23709TIP3 H242027 11.964 3.091 12.025 0.3711 -0.5314 1.2764 23710TIP3 OH242028 0.319 2.042 4.703 -0.8122 -0.2930 0.1763 23710TIP3 H142029 0.413 2.057 4.694 -0.5431 -0.9938 1.6009 23710TIP3 H242030 0.295 1.995 4.622 0.1237 -0.4081 -0.0479 23711TIP3 OH242031 5.872 5.131 0.535 -0.1082 -0.8278 -0.2129 23711TIP3 H142032 5.824 5.054 0.565 -1.4219 -0.2459 -0.7361 23711TIP3 H242033 5.806 5.201 0.531 0.7637 -0.0142 -1.0474 23712TIP3 OH242034 5.226 3.805 0.222 -0.2382 -0.4398 0.0930 23712TIP3 H142035 5.236 3.810 0.317 0.8150 -0.3524 -0.0068 23712TIP3 H242036 5.314 3.781 0.190 -0.6602 -0.8255 -0.8286 23713TIP3 OH242037 3.334 10.120 12.194 0.2253 -0.2305 0.3225 23713TIP3 H142038 3.395 10.075 12.137 -0.2479 -0.3170 -0.1166 23713TIP3 H242039 3.387 10.188 12.237 0.4965 0.0753 -0.4902 23714TIP3 OH242040 11.502 4.840 12.206 0.2485 0.1987 -0.0004 23714TIP3 H142041 11.486 4.753 12.242 1.7270 -0.0392 0.1457 23714TIP3 H242042 11.524 4.824 12.114 1.9016 0.2663 0.3681 23715TIP3 OH242043 4.908 3.676 11.185 0.2536 0.2414 -0.1099 23715TIP3 H142044 4.961 3.754 11.165 0.9605 -0.3435 -0.5859 23715TIP3 H242045 4.956 3.633 11.256 0.9936 -0.8154 -1.2037 23716TIP3 OH242046 7.793 6.679 9.013 0.8870 -0.2935 0.2005 23716TIP3 H142047 7.788 6.766 8.972 -0.1500 -0.1457 0.5827 23716TIP3 H242048 7.829 6.697 9.100 -0.9055 0.0375 0.9250 23717TIP3 OH242049 1.510 3.282 15.256 -0.7548 -0.0981 0.4287 23717TIP3 H142050 1.605 3.287 15.261 -0.8492 1.2236 1.3517 23717TIP3 H242051 1.491 3.272 15.163 0.3645 -3.6704 0.4139 23718TIP3 OH242052 0.825 2.896 13.443 0.6281 -0.2544 -0.3456 23718TIP3 H142053 0.746 2.893 13.497 0.0948 -1.5979 -1.1567 23718TIP3 H242054 0.872 2.974 13.473 -0.4088 -0.1137 0.9737 23719TIP3 OH242055 1.502 0.471 10.976 0.0430 0.1641 -0.7099 23719TIP3 H142056 1.494 0.377 10.993 -1.9796 0.3030 -0.6413 23719TIP3 H242057 1.428 0.492 10.919 1.4384 1.4288 -2.1342 23720TIP3 OH242058 10.312 0.993 14.816 -0.6434 0.4986 -0.4689 23720TIP3 H142059 10.316 1.085 14.792 -1.1260 0.8345 0.6725 23720TIP3 H242060 10.219 0.970 14.808 -0.2284 -0.5431 -2.9971 23721TIP3 OH242061 9.849 10.437 4.702 0.1874 0.2641 0.6150 23721TIP3 H142062 9.804 10.476 4.628 1.7375 2.1060 0.5773 23721TIP3 H242063 9.880 10.352 4.669 -0.1391 0.5451 -0.4602 23722TIP3 OH242064 8.347 4.736 13.798 -0.3322 -0.1002 0.0478 23722TIP3 H142065 8.305 4.768 13.717 0.3869 1.3500 0.2083 23722TIP3 H242066 8.304 4.652 13.816 -0.4969 -0.4674 -1.8484 23723TIP3 OH242067 1.912 2.133 1.430 -0.3111 -0.3473 0.4773 23723TIP3 H142068 1.864 2.097 1.504 1.8549 -2.2191 1.0862 23723TIP3 H242069 1.943 2.056 1.383 0.3239 0.8076 -1.0761 23724TIP3 OH242070 0.315 12.110 13.742 0.4486 0.7170 0.2004 23724TIP3 H142071 0.319 12.118 13.647 -1.1612 -0.5675 -0.0222 23724TIP3 H242072 0.378 0.051 13.774 3.0493 -0.6505 -1.7798 23725TIP3 OH242073 10.390 1.173 13.616 0.5959 1.0177 -0.2498 23725TIP3 H142074 10.365 1.241 13.553 -0.2246 -1.8952 -3.3865 23725TIP3 H242075 10.486 1.170 13.610 0.5084 0.3540 -2.0102 23726TIP3 OH242076 9.791 3.808 14.210 -0.1626 -0.1933 -0.1866 23726TIP3 H142077 9.817 3.890 14.169 -1.9770 0.7665 0.4593 23726TIP3 H242078 9.781 3.746 14.137 1.1171 0.1691 -0.6900 23727TIP3 OH242079 2.830 10.894 14.054 0.8815 -0.0268 0.4151 23727TIP3 H142080 2.918 10.911 14.020 0.1567 0.3237 -1.4046 23727TIP3 H242081 2.804 10.975 14.097 1.5960 -0.2845 1.3648 23728TIP3 OH242082 5.562 7.612 13.672 -0.1321 0.2163 0.7434 23728TIP3 H142083 5.603 7.694 13.698 2.4820 -0.6320 -0.4007 23728TIP3 H242084 5.602 7.546 13.729 0.1780 -0.6585 -0.4424 23729TIP3 OH242085 8.569 4.022 10.441 0.5923 -0.2540 -0.8287 23729TIP3 H142086 8.637 3.961 10.411 2.0974 1.3106 -0.7288 23729TIP3 H242087 8.527 3.976 10.514 1.5348 -1.2546 -0.8834 23730TIP3 OH242088 0.572 7.366 11.419 0.2036 -0.7354 -0.3915 23730TIP3 H142089 0.517 7.300 11.460 -2.6031 0.7701 -1.4242 23730TIP3 H242090 0.596 7.426 11.490 2.1223 -2.3038 0.3955 23731TIP3 OH242091 9.717 3.270 1.339 0.7666 -0.2735 0.0405 23731TIP3 H142092 9.675 3.349 1.372 -1.1549 -0.0811 -2.6084 23731TIP3 H242093 9.801 3.301 1.304 0.6323 0.3329 0.2407 23732TIP3 OH242094 5.390 3.075 2.135 0.5775 0.0772 0.5749 23732TIP3 H142095 5.416 3.165 2.114 1.6080 -0.1850 0.7084 23732TIP3 H242096 5.414 3.063 2.227 -0.2266 -0.1046 0.7706 23733TIP3 OH242097 4.216 6.868 10.655 -0.0296 0.2925 0.3195 23733TIP3 H142098 4.135 6.828 10.622 1.8627 -1.6433 -2.5006 23733TIP3 H242099 4.247 6.808 10.723 0.5157 -0.7041 -0.7621 23734TIP3 OH242100 11.180 7.395 12.739 0.6563 0.1096 0.3403 23734TIP3 H142101 11.154 7.398 12.831 0.1816 -0.7007 0.2455 23734TIP3 H242102 11.099 7.412 12.691 0.5528 -1.1158 0.0562 23735TIP3 OH242103 2.968 3.234 14.459 0.3170 0.0015 -0.0509 23735TIP3 H142104 2.909 3.309 14.458 -0.6865 -0.7205 1.6236 23735TIP3 H242105 3.054 3.271 14.437 -0.4306 1.3413 -0.8762 23736TIP3 OH242106 10.111 6.011 12.424 0.1605 -0.0310 0.1671 23736TIP3 H142107 10.156 6.091 12.398 0.2002 -0.7896 -2.2800 23736TIP3 H242108 10.022 6.022 12.391 0.0086 -0.7527 0.3236 23737TIP3 OH242109 11.746 4.712 12.378 -0.3057 0.0131 -0.5979 23737TIP3 H142110 11.777 4.639 12.325 -0.7154 -0.5761 -0.0346 23737TIP3 H242111 11.657 4.688 12.403 0.6107 -0.8155 2.2509 23738TIP3 OH242112 0.144 8.379 5.657 0.4209 0.0717 -0.5172 23738TIP3 H142113 0.070 8.412 5.708 0.1214 -0.9341 -0.2807 23738TIP3 H242114 0.152 8.287 5.682 1.5701 0.0830 -0.7595 23739TIP3 OH242115 6.422 1.693 2.425 0.3331 -0.3204 -0.2318 23739TIP3 H142116 6.516 1.704 2.409 0.4000 -2.4570 -1.7587 23739TIP3 H242117 6.403 1.603 2.398 -1.7290 -0.7892 2.3228 23740TIP3 OH242118 3.267 9.441 5.915 0.3037 0.0448 0.4071 23740TIP3 H142119 3.362 9.446 5.901 0.3860 -0.4584 0.7202 23740TIP3 H242120 3.257 9.446 6.010 0.1181 -1.0933 0.4648 23741TIP3 OH242121 1.320 8.730 1.364 0.5462 -0.1714 -0.1049 23741TIP3 H142122 1.232 8.757 1.338 0.5217 -0.5166 -0.3821 23741TIP3 H242123 1.309 8.688 1.449 0.4090 -0.4357 -0.2542 23742TIP3 OH242124 7.217 6.497 14.281 -0.6798 -0.0269 -0.6807 23742TIP3 H142125 7.281 6.516 14.349 -0.7867 -1.0570 -0.2656 23742TIP3 H242126 7.258 6.525 14.199 -0.0429 0.0853 -0.3220 23743TIP3 OH242127 5.530 4.681 13.417 0.7177 -0.0172 0.1663 23743TIP3 H142128 5.493 4.670 13.329 -1.1657 0.9497 0.7990 23743TIP3 H242129 5.459 4.660 13.477 1.8054 -0.1207 1.4715 23744TIP3 OH242130 11.771 8.794 13.221 0.0882 -0.4931 -0.0306 23744TIP3 H142131 11.861 8.789 13.190 -0.0192 -1.5817 -0.1967 23744TIP3 H242132 11.719 8.806 13.142 -0.0241 -1.2785 -0.0788 23745TIP3 OH242133 10.177 4.693 14.421 0.4406 -0.4384 0.1001 23745TIP3 H142134 10.218 4.779 14.409 -1.8833 0.3720 -3.9125 23745TIP3 H242135 10.092 4.712 14.461 0.0342 -0.8638 -0.5400 23746TIP3 OH242136 6.546 5.700 14.451 0.0645 -0.4558 -0.7418 23746TIP3 H142137 6.573 5.696 14.542 0.4061 -0.7508 -0.8556 23746TIP3 H242138 6.450 5.697 14.454 -0.0082 1.1908 -0.3063 23747TIP3 OH242139 1.488 9.125 12.746 0.1273 -0.3723 -0.1126 23747TIP3 H142140 1.454 9.079 12.823 -2.9137 1.7549 -0.0219 23747TIP3 H242141 1.439 9.089 12.673 -0.0297 0.4985 -0.4493 23748TIP3 OH242142 10.276 6.850 15.237 -0.5747 0.2435 -0.2685 23748TIP3 H142143 10.203 6.906 15.210 -2.6249 -1.7992 0.7257 23748TIP3 H242144 10.268 6.844 15.332 -1.2092 -2.6243 -0.4093 23749TIP3 OH242145 3.436 2.738 9.722 -0.0599 0.3213 -0.1498 23749TIP3 H142146 3.394 2.654 9.703 -0.8229 0.5626 0.4238 23749TIP3 H242147 3.437 2.783 9.638 1.7521 -0.8467 -0.8105 23750TIP3 OH242148 8.522 11.392 12.889 -0.0459 0.1108 -0.1336 23750TIP3 H142149 8.606 11.429 12.863 0.7968 -0.6765 1.3963 23750TIP3 H242150 8.509 11.318 12.829 0.6767 -0.1602 0.0321 23751TIP3 OH242151 10.540 2.559 5.309 -0.0256 0.3523 -0.3677 23751TIP3 H142152 10.555 2.577 5.402 -0.0626 -0.2909 -0.2295 23751TIP3 H242153 10.449 2.529 5.305 0.2528 -0.5089 -0.4672 23752TIP3 OH242154 0.293 2.824 1.709 0.5740 -0.0209 0.3079 23752TIP3 H142155 0.278 2.866 1.793 -1.4097 -0.5163 0.2533 23752TIP3 H242156 0.314 2.896 1.649 -0.3536 0.6299 0.7381 23753TIP3 OH242157 0.873 0.032 5.067 -0.8321 -0.2038 -0.3589 23753TIP3 H142158 0.952 0.029 5.121 -0.6056 -1.0856 -0.7245 23753TIP3 H242159 0.904 0.061 4.981 -0.3421 -3.4073 -1.3874 23754TIP3 OH242160 2.998 10.326 2.366 -0.2577 0.5088 -0.1193 23754TIP3 H142161 2.998 10.378 2.285 1.5860 -2.1675 -2.0329 23754TIP3 H242162 2.949 10.247 2.343 0.7188 -0.5153 1.1881 23755TIP3 OH242163 11.254 9.751 10.666 0.4503 0.2297 0.0194 23755TIP3 H142164 11.269 9.659 10.691 -2.3966 -0.8936 -1.8994 23755TIP3 H242165 11.340 9.781 10.636 1.2054 -2.3278 -0.7166 23756TIP3 OH242166 0.246 2.840 10.683 0.6396 -0.0624 -0.9149 23756TIP3 H142167 0.319 2.901 10.691 0.9093 -0.6199 1.3014 23756TIP3 H242168 0.282 2.766 10.635 2.1225 -1.1034 1.6437 23757TIP3 OH242169 5.096 11.627 0.605 -0.0919 -0.4801 0.3360 23757TIP3 H142170 5.113 11.721 0.597 0.3318 -0.4641 1.2706 23757TIP3 H242171 5.028 11.620 0.672 0.7268 -0.8964 1.1390 23758TIP3 OH242172 10.384 11.105 14.362 -0.5038 0.3706 -0.0878 23758TIP3 H142173 10.331 11.156 14.422 -0.4478 -0.7117 0.9100 23758TIP3 H242174 10.399 11.164 14.288 0.3123 2.1247 1.3931 23759TIP3 OH242175 0.479 11.117 1.194 -0.3710 0.4103 -0.0332 23759TIP3 H142176 0.458 11.074 1.112 -1.9487 0.7157 0.1851 23759TIP3 H242177 0.568 11.087 1.215 0.9464 1.9859 -2.8805 23760TIP3 OH242178 2.078 9.499 12.699 0.1751 0.9843 -0.3769 23760TIP3 H142179 2.168 9.524 12.719 0.0762 -0.1924 1.9674 23760TIP3 H242180 2.026 9.576 12.721 0.3685 0.6469 1.4776 23761TIP3 OH242181 11.546 6.217 12.547 0.3498 0.9488 0.4155 23761TIP3 H142182 11.526 6.129 12.516 1.1109 1.0121 -0.2733 23761TIP3 H242183 11.553 6.270 12.467 0.0392 1.6057 0.8139 23762TIP3 OH242184 11.426 4.313 1.440 -0.2848 0.0259 0.0413 23762TIP3 H142185 11.374 4.373 1.386 0.9192 0.1053 -1.0937 23762TIP3 H242186 11.515 4.348 1.435 0.1962 -1.0960 0.4661 23763TIP3 OH242187 7.605 0.473 3.931 0.0351 -0.4739 0.3087 23763TIP3 H142188 7.600 0.568 3.923 1.0180 -0.4451 -0.1304 23763TIP3 H242189 7.611 0.457 4.025 -2.2286 -0.2496 0.5466 23764TIP3 OH242190 9.171 3.133 13.597 0.9297 0.0830 0.3503 23764TIP3 H142191 9.172 3.047 13.640 -0.8267 0.5827 1.5087 23764TIP3 H242192 9.253 3.174 13.626 -0.0402 0.2993 3.1542 23765TIP3 OH242193 0.513 2.932 10.211 0.0476 -0.3000 0.2371 23765TIP3 H142194 0.544 2.960 10.125 -0.9936 1.9325 0.5150 23765TIP3 H242195 0.421 2.960 10.214 -0.3834 -1.6849 1.5271 23766TIP3 OH242196 9.657 1.461 10.512 0.5505 -0.0081 0.0041 23766TIP3 H142197 9.634 1.522 10.583 -0.9620 -1.3670 0.7404 23766TIP3 H242198 9.637 1.509 10.432 -0.0482 0.6719 0.5460 23767TIP3 OH242199 0.410 2.695 12.253 0.1888 -0.1334 -0.3088 23767TIP3 H142200 0.503 2.713 12.239 0.4216 -0.6481 0.5197 23767TIP3 H242201 0.366 2.780 12.240 0.7018 0.0079 -1.2142 23768TIP3 OH242202 12.107 11.237 5.844 -0.1931 0.6895 0.1708 23768TIP3 H142203 0.060 11.291 5.829 1.3683 -0.4817 3.1141 23768TIP3 H242204 12.055 11.285 5.908 0.7590 -0.7713 2.1284 23769TIP3 OH242205 10.750 9.610 9.642 0.1198 0.0687 0.2189 23769TIP3 H142206 10.774 9.652 9.559 0.6934 -0.1644 0.2624 23769TIP3 H242207 10.675 9.661 9.673 0.0132 0.2731 -0.3507 23770TIP3 OH242208 5.013 10.706 0.887 0.4533 -0.7837 0.5478 23770TIP3 H142209 4.969 10.689 0.971 1.4547 0.3759 1.3519 23770TIP3 H242210 5.007 10.623 0.840 -1.7427 -0.9396 0.9943 23771TIP3 OH242211 6.787 10.214 4.575 0.2141 -0.4159 0.3781 23771TIP3 H142212 6.818 10.128 4.548 -0.1322 -0.1328 -1.0267 23771TIP3 H242213 6.758 10.203 4.665 1.2224 -1.4871 0.5961 23772TIP3 OH242214 4.833 7.619 11.623 0.2882 0.3181 -0.1561 23772TIP3 H142215 4.867 7.590 11.539 -0.1238 2.7358 -1.2427 23772TIP3 H242216 4.905 7.604 11.685 -0.2031 -3.7231 -0.3165 23773TIP3 OH242217 8.865 11.665 10.829 0.4258 -0.3347 -0.3463 23773TIP3 H142218 8.952 11.705 10.830 0.7087 -0.8635 1.6019 23773TIP3 H242219 8.809 11.730 10.872 0.4083 -1.0214 0.7079 23774TIP3 OH242220 11.399 9.478 3.007 0.0496 0.8444 0.0880 23774TIP3 H142221 11.332 9.410 3.003 1.5058 -0.7373 1.0837 23774TIP3 H242222 11.410 9.507 2.917 0.4692 -1.3784 -0.6191 23775TIP3 OH242223 0.627 11.371 14.842 -0.0958 0.2044 0.4877 23775TIP3 H142224 0.615 11.417 14.926 3.0098 -1.4036 1.9843 23775TIP3 H242225 0.626 11.278 14.866 1.3128 -0.2737 -1.1771 23776TIP3 OH242226 6.144 2.873 13.608 0.2125 0.1365 0.0475 23776TIP3 H142227 6.158 2.785 13.644 1.9650 0.0804 -0.6747 23776TIP3 H242228 6.058 2.899 13.640 0.0532 -1.4815 1.0160 23777TIP3 OH242229 8.945 5.017 3.853 -0.6401 -0.3082 0.0757 23777TIP3 H142230 8.877 5.001 3.918 0.8516 -1.0552 1.5229 23777TIP3 H242231 8.944 4.939 3.798 -0.8257 -0.3956 0.2011 23778TIP3 OH242232 4.607 11.826 1.990 0.1035 0.3160 -0.1025 23778TIP3 H142233 4.557 11.795 2.065 1.6891 -0.7195 0.5746 23778TIP3 H242234 4.544 11.875 1.938 -0.8703 1.8166 2.3264 23779TIP3 OH242235 6.298 1.364 9.961 -0.4944 0.1192 0.6866 23779TIP3 H142236 6.247 1.444 9.972 0.7698 1.4706 -2.2045 23779TIP3 H242237 6.267 1.326 9.879 1.9039 0.1480 -0.3365 23780TIP3 OH242238 3.355 0.013 4.328 0.1652 -0.3809 0.2677 23780TIP3 H142239 3.299 0.089 4.339 -1.5901 -1.3942 -1.1746 23780TIP3 H242240 3.401 0.004 4.412 -0.0381 1.8662 0.6687 23781TIP3 OH242241 5.894 11.118 13.762 0.7277 -0.5037 -0.0414 23781TIP3 H142242 5.823 11.061 13.733 1.2888 -1.0971 -0.2402 23781TIP3 H242243 5.854 11.170 13.833 -0.3776 0.3101 -1.2065 23782TIP3 OH242244 10.859 8.716 13.059 0.1658 0.3642 0.5359 23782TIP3 H142245 10.864 8.627 13.093 -0.4944 -0.8814 -2.3059 23782TIP3 H242246 10.950 8.743 13.047 0.3718 0.0151 1.2711 23783TIP3 OH242247 11.033 12.037 1.460 -0.3898 0.1784 0.2020 23783TIP3 H142248 11.044 0.007 1.479 0.6403 0.1824 -0.3247 23783TIP3 H242249 11.009 11.999 1.544 -0.1213 0.8196 0.5834 23784TIP3 OH242250 3.189 8.435 4.191 0.4639 -0.4181 0.2095 23784TIP3 H142251 3.169 8.394 4.107 -0.7959 1.7724 -0.6541 23784TIP3 H242252 3.284 8.429 4.198 0.7631 0.4718 -2.0544 23785TIP3 OH242253 6.117 10.447 15.316 0.1450 -0.9349 0.6377 23785TIP3 H142254 6.063 10.384 15.268 0.1329 -1.5962 1.4933 23785TIP3 H242255 6.103 10.425 15.408 -0.7832 1.0827 1.0304 23786TIP3 OH242256 11.266 0.735 3.864 0.3643 0.6597 0.1070 23786TIP3 H142257 11.198 0.683 3.908 -0.2704 0.2290 -1.3205 23786TIP3 H242258 11.272 0.816 3.916 -2.0577 1.1998 -0.3275 23787TIP3 OH242259 8.645 2.957 12.514 -0.0019 0.2087 -0.3551 23787TIP3 H142260 8.653 2.872 12.556 1.5119 0.2108 -0.5710 23787TIP3 H242261 8.658 3.020 12.584 0.5674 0.2331 -0.4778 23788TIP3 OH242262 11.902 1.411 6.306 -0.3552 0.0871 -0.2263 23788TIP3 H142263 11.841 1.345 6.274 -0.0137 -1.0867 1.3840 23788TIP3 H242264 11.865 1.494 6.278 -1.6480 -0.7021 -0.9652 23789TIP3 OH242265 4.859 0.736 11.375 0.2005 -0.4037 -0.3986 23789TIP3 H142266 4.781 0.694 11.339 1.3723 -2.5617 -0.6105 23789TIP3 H242267 4.874 0.691 11.459 0.1993 1.2632 0.5352 23790TIP3 OH242268 10.002 6.584 4.126 -0.1707 -0.3262 -0.2630 23790TIP3 H142269 9.971 6.614 4.040 -1.1581 -1.2024 -0.2371 23790TIP3 H242270 9.922 6.556 4.171 0.4323 -0.6002 0.6507 23791TIP3 OH242271 10.590 3.531 2.994 -0.0317 0.1228 -0.1814 23791TIP3 H142272 10.651 3.569 3.057 1.0930 -1.6438 -0.1401 23791TIP3 H242273 10.512 3.586 3.000 0.8845 1.3524 1.0908 23792TIP3 OH242274 0.467 11.149 2.891 -0.1187 -0.0689 0.8057 23792TIP3 H142275 0.430 11.117 2.809 -0.5425 -0.5478 1.1762 23792TIP3 H242276 0.441 11.241 2.894 -0.9616 -0.3015 0.8755 23793TIP3 OH242277 7.876 5.608 2.049 -0.3697 0.1141 0.4025 23793TIP3 H142278 7.895 5.649 1.965 2.7425 0.4415 1.1411 23793TIP3 H242279 7.885 5.678 2.114 0.6067 -0.7805 1.2795 23794TIP3 OH242280 2.143 8.734 11.267 0.1800 -0.1719 0.2502 23794TIP3 H142281 2.107 8.774 11.188 -0.4642 -0.0577 0.6042 23794TIP3 H242282 2.229 8.775 11.277 -0.3106 0.8442 0.3912 23795TIP3 OH242283 4.889 6.529 12.948 0.0996 0.0435 0.3162 23795TIP3 H142284 4.927 6.527 13.036 1.5645 -0.9893 -0.2964 23795TIP3 H242285 4.799 6.560 12.962 -0.4396 -2.1217 2.4622 23796TIP3 OH242286 7.795 4.535 14.118 -0.1142 0.0145 0.3433 23796TIP3 H142287 7.748 4.603 14.166 -0.4575 0.2573 -0.3178 23796TIP3 H242288 7.748 4.528 14.035 -1.2862 -2.4207 1.1342 23797TIP3 OH242289 9.766 11.352 14.962 0.0896 -0.2661 -0.5424 23797TIP3 H142290 9.756 11.299 14.882 1.6087 -0.2636 -0.7556 23797TIP3 H242291 9.765 11.442 14.931 -0.8697 -0.1923 -0.3546 23798TIP3 OH242292 10.183 9.716 10.578 -0.2218 0.4234 0.9455 23798TIP3 H142293 10.186 9.665 10.497 -3.0357 1.4466 0.0794 23798TIP3 H242294 10.256 9.778 10.569 -0.0002 0.0051 -0.4440 23799TIP3 OH242295 5.690 0.193 15.458 -0.5940 0.3153 0.1253 23799TIP3 H142296 5.618 0.179 15.396 1.1318 0.0553 -1.9427 23799TIP3 H242297 5.711 0.286 15.450 1.2356 -0.1676 -1.6787 23800TIP3 OH242298 8.507 8.435 12.351 0.2685 0.7949 0.3736 23800TIP3 H142299 8.511 8.356 12.405 0.6965 0.6718 0.1632 23800TIP3 H242300 8.559 8.499 12.400 1.4784 0.3994 -0.3559 23801TIP3 OH242301 2.532 1.101 13.484 -0.7730 0.2153 -0.3381 23801TIP3 H142302 2.619 1.140 13.473 0.0513 -0.7987 1.9360 23801TIP3 H242303 2.472 1.175 13.480 0.4920 1.3804 0.9577 23802TIP3 OH242304 5.132 6.614 11.835 0.3268 0.4052 0.2298 23802TIP3 H142305 5.184 6.694 11.826 -0.1571 0.8657 1.3002 23802TIP3 H242306 5.145 6.567 11.753 -0.3756 2.1751 -0.9539 23803TIP3 OH242307 11.175 11.683 14.810 -0.0372 0.1668 -0.2558 23803TIP3 H142308 11.259 11.640 14.796 0.5624 0.7465 1.3594 23803TIP3 H242309 11.181 11.720 14.898 -1.4643 1.3903 -0.6240 23804TIP3 OH242310 10.466 11.463 2.459 -0.2237 0.0200 0.2148 23804TIP3 H142311 10.506 11.550 2.468 -0.5803 0.2563 -0.4552 23804TIP3 H242312 10.483 11.421 2.544 -0.8473 1.0750 0.8986 23805TIP3 OH242313 11.044 10.240 10.004 -0.0682 -0.6238 -0.2411 23805TIP3 H142314 11.110 10.181 10.040 0.8440 -0.1471 -1.0754 23805TIP3 H242315 10.998 10.188 9.939 0.2942 -0.6129 -0.5089 23806TIP3 OH242316 3.354 0.312 4.016 0.2198 0.4204 -0.2006 23806TIP3 H142317 3.270 0.267 4.024 1.1910 -1.3994 0.3138 23806TIP3 H242318 3.332 0.405 4.018 -1.8570 -0.0077 -1.0678 23807TIP3 OH242319 9.573 11.858 2.159 -0.3909 -0.1817 -0.1659 23807TIP3 H142320 9.481 11.848 2.182 -0.0466 1.6714 2.3046 23807TIP3 H242321 9.620 11.809 2.226 0.5087 1.1573 0.2032 23808TIP3 OH242322 1.379 0.193 12.561 0.8778 0.0934 0.0426 23808TIP3 H142323 1.389 0.288 12.555 0.2005 0.2288 0.8862 23808TIP3 H242324 1.288 0.177 12.535 0.8714 -0.2883 0.2876 23809TIP3 OH242325 1.534 11.697 13.858 0.2369 -0.4292 0.6475 23809TIP3 H142326 1.568 11.786 13.852 2.7599 -1.1776 2.5823 23809TIP3 H242327 1.600 11.643 13.815 -1.6184 -1.3832 -1.1833 23810TIP3 OH242328 0.640 1.054 10.269 0.4202 0.0888 -0.9606 23810TIP3 H142329 0.571 1.048 10.335 1.2406 0.0014 -0.0878 23810TIP3 H242330 0.667 0.963 10.254 0.9298 0.1815 -0.6472 23811TIP3 OH242331 10.643 0.861 13.336 0.6853 0.4558 0.4521 23811TIP3 H142332 10.586 0.804 13.388 -0.4020 1.1325 0.0520 23811TIP3 H242333 10.680 0.803 13.269 0.4513 0.0058 0.7054 23812TIP3 OH242334 3.132 7.520 13.915 -0.3937 -0.4429 0.2883 23812TIP3 H142335 3.166 7.584 13.853 1.3651 -0.6326 1.0199 23812TIP3 H242336 3.068 7.569 13.967 0.2689 0.4826 0.2574 23813TIP3 OH242337 6.805 9.046 15.111 -0.1691 0.5596 0.4426 23813TIP3 H142338 6.854 9.015 15.187 1.2154 1.2432 -0.1395 23813TIP3 H242339 6.793 8.969 15.056 1.2210 0.5772 0.0894 23814TIP3 OH242340 6.217 5.608 14.092 -0.0051 -0.2503 0.1551 23814TIP3 H142341 6.275 5.559 14.034 0.0778 0.5264 -0.4242 23814TIP3 H242342 6.275 5.671 14.136 -0.5493 1.2094 -1.1624 23815TIP3 OH242343 2.744 11.991 10.953 0.7568 -0.0064 0.2655 23815TIP3 H142344 2.755 12.008 10.860 0.1056 -0.2475 0.1404 23815TIP3 H242345 2.777 11.902 10.966 -0.3002 -0.4519 0.0247 23816TIP3 OH242346 4.396 9.173 4.105 -0.5905 -0.0241 -0.1950 23816TIP3 H142347 4.339 9.248 4.090 0.6764 0.5072 -2.8418 23816TIP3 H242348 4.348 9.099 4.068 -1.5983 -0.5208 1.9313 23817TIP3 OH242349 8.016 7.061 12.089 -0.5009 -0.1452 0.2423 23817TIP3 H142350 8.057 7.003 12.025 -0.8639 1.0437 -1.1117 23817TIP3 H242351 8.047 7.029 12.174 -1.2560 -2.7436 -0.3784 23818TIP3 OH242352 11.663 1.458 5.604 -0.4921 0.0190 -0.3693 23818TIP3 H142353 11.675 1.365 5.625 -0.2662 0.2791 0.7405 23818TIP3 H242354 11.649 1.460 5.509 1.2913 -0.9869 -0.6967 23819TIP3 OH242355 8.048 1.655 2.558 -0.1767 -0.5108 -0.2418 23819TIP3 H142356 7.964 1.615 2.580 -0.5088 0.1242 -0.3196 23819TIP3 H242357 8.025 1.745 2.532 0.3362 -0.8209 -1.8955 23820TIP3 OH242358 4.095 8.810 4.019 0.0137 -0.0969 0.4871 23820TIP3 H142359 4.048 8.855 4.089 -0.2875 0.7583 -0.2369 23820TIP3 H242360 4.032 8.804 3.947 0.6492 0.0683 -0.1049 23821TIP3 OH242361 10.987 3.340 2.923 -0.1224 0.3972 0.0401 23821TIP3 H142362 10.989 3.249 2.892 -0.5945 0.5102 -0.3240 23821TIP3 H242363 10.931 3.385 2.861 -1.4115 0.5500 1.2663 23822TIP3 OH242364 8.200 5.003 4.227 -0.0581 0.6990 -0.2607 23822TIP3 H142365 8.149 4.923 4.238 1.0786 0.0713 0.6341 23822TIP3 H242366 8.260 4.984 4.156 -1.1792 1.5189 -1.4704 23823TIP3 OH242367 6.605 1.599 15.029 0.5265 -0.3349 0.0249 23823TIP3 H142368 6.687 1.557 15.003 0.1960 -1.0774 0.1558 23823TIP3 H242369 6.585 1.658 14.956 0.9478 -0.4775 -0.2137 23824TIP3 OH242370 0.271 8.644 1.380 0.3779 -0.0716 0.2328 23824TIP3 H142371 0.272 8.712 1.447 -1.9072 -0.9282 1.2483 23824TIP3 H242372 0.297 8.689 1.300 -1.1041 2.0609 0.8573 23825TIP3 OH242373 11.746 4.616 4.081 0.5039 0.0268 0.0127 23825TIP3 H142374 11.760 4.582 4.170 -0.1003 -2.2223 -0.6782 23825TIP3 H242375 11.716 4.540 4.031 0.4666 1.3204 -2.0469 23826TIP3 OH242376 1.626 11.574 10.978 -0.4125 1.1648 0.1961 23826TIP3 H142377 1.618 11.492 10.928 0.4332 1.7343 -0.8950 23826TIP3 H242378 1.640 11.545 11.068 4.2092 -0.0806 -0.6678 23827TIP3 OH242379 11.340 3.322 11.428 -0.0601 0.1224 -0.2190 23827TIP3 H142380 11.301 3.398 11.384 -2.4917 -0.4475 0.8114 23827TIP3 H242381 11.390 3.359 11.500 1.3313 0.8773 -1.5135 23828TIP3 OH242382 8.750 5.406 3.186 0.0727 -0.3819 0.0009 23828TIP3 H142383 8.700 5.486 3.180 -1.5307 -1.1980 1.6036 23828TIP3 H242384 8.802 5.416 3.266 1.9698 0.1364 -1.2316 23829TIP3 OH242385 4.781 0.302 5.088 -0.0729 0.5461 0.3377 23829TIP3 H142386 4.848 0.368 5.103 0.0762 0.2056 1.1900 23829TIP3 H242387 4.827 0.229 5.047 0.1654 0.1645 1.2568 23830TIP3 OH242388 1.139 4.400 11.256 0.0382 -0.0563 -0.5491 23830TIP3 H142389 1.068 4.335 11.258 1.6520 -1.9876 -1.7109 23830TIP3 H242390 1.170 4.405 11.346 -1.1911 0.4087 -0.1319 23831TIP3 OH242391 7.248 1.219 14.823 -0.1585 -0.3332 0.3612 23831TIP3 H142392 7.301 1.186 14.750 -0.3372 1.2043 -0.5112 23831TIP3 H242393 7.263 1.156 14.893 2.4468 -0.2405 -0.0068 23832TIP3 OH242394 6.978 0.332 10.113 -0.3086 0.1917 0.1408 23832TIP3 H142395 6.900 0.362 10.066 0.0535 0.4295 -0.3195 23832TIP3 H242396 6.980 0.237 10.099 -0.1791 0.2653 -0.3779 23833TIP3 OH242397 10.550 9.448 10.421 0.2282 -0.4604 -0.3618 23833TIP3 H142398 10.636 9.409 10.432 1.2537 2.0144 1.3292 23833TIP3 H242399 10.566 9.528 10.371 -0.8705 0.6071 0.9260 23834TIP3 OH242400 10.398 8.883 9.813 0.4455 0.4611 0.4975 23834TIP3 H142401 10.323 8.877 9.753 0.5045 2.1857 0.1900 23834TIP3 H242402 10.410 8.794 9.845 -0.0785 -0.3893 -1.4771 23835TIP3 OH242403 0.301 8.441 3.898 0.4955 0.4045 -0.4250 23835TIP3 H142404 0.243 8.517 3.898 0.9616 0.7869 1.1063 23835TIP3 H242405 0.295 8.407 3.809 -0.8061 1.3969 -0.7531 23836TIP3 OH242406 8.236 5.409 12.196 -0.1658 0.1920 -0.1650 23836TIP3 H142407 8.171 5.342 12.215 0.2337 -0.4755 -1.0791 23836TIP3 H242408 8.285 5.375 12.121 -0.1853 1.6519 -0.8872 23837TIP3 OH242409 11.546 2.039 14.150 0.1435 -0.0942 -0.2179 23837TIP3 H142410 11.639 2.051 14.168 0.2086 -1.3369 0.4242 23837TIP3 H242411 11.507 2.126 14.164 0.8305 -0.0847 2.1311 23838TIP3 OH242412 9.982 2.440 0.843 0.2408 -0.0138 -0.8162 23838TIP3 H142413 10.015 2.389 0.770 -2.6043 -2.3272 -0.6505 23838TIP3 H242414 10.010 2.392 0.921 0.9988 1.0059 -0.4207 23839TIP3 OH242415 3.136 4.910 10.148 -0.9117 -0.1016 0.2806 23839TIP3 H142416 3.043 4.896 10.133 -1.0994 2.4315 -1.4858 23839TIP3 H242417 3.144 4.916 10.243 -2.4129 -1.0322 0.4940 23840TIP3 OH242418 7.081 11.740 13.857 -0.1892 0.7461 -0.1176 23840TIP3 H142419 7.088 11.817 13.800 0.0934 -0.1111 -1.2853 23840TIP3 H242420 7.168 11.700 13.853 -0.3511 0.3350 0.4356 23841TIP3 OH242421 7.695 1.777 12.055 0.2132 0.3864 0.1259 23841TIP3 H142422 7.749 1.811 11.983 -0.3329 0.2633 -0.3499 23841TIP3 H242423 7.617 1.742 12.012 0.5627 -1.0768 0.6416 23842TIP3 OH242424 11.207 0.924 2.448 -0.4166 0.1887 0.0897 23842TIP3 H142425 11.122 0.966 2.464 -0.4877 1.1767 -2.4549 23842TIP3 H242426 11.186 0.831 2.438 -1.1224 0.3520 0.0089 23843TIP3 OH242427 8.709 9.536 4.681 0.0893 -0.2385 -0.3225 23843TIP3 H142428 8.693 9.595 4.607 -1.2061 2.9275 2.2323 23843TIP3 H242429 8.662 9.575 4.754 1.0288 -3.3268 2.1938 23844TIP3 OH242430 4.882 9.552 2.573 0.3270 -0.1290 -0.5495 23844TIP3 H142431 4.923 9.597 2.499 -0.4113 2.2330 0.3810 23844TIP3 H242432 4.798 9.595 2.584 -0.0396 -1.1630 0.9953 23845TIP3 OH242433 0.568 9.291 13.180 -0.2729 0.2951 -0.4134 23845TIP3 H142434 0.652 9.336 13.178 -0.1893 0.1697 0.1297 23845TIP3 H242435 0.583 9.215 13.236 -0.8014 0.3759 -0.1538 23846TIP3 OH242436 2.582 6.589 14.038 -0.1340 -1.0055 -0.4366 23846TIP3 H142437 2.535 6.511 14.009 -0.6970 -0.6594 -0.4652 23846TIP3 H242438 2.516 6.641 14.083 0.4631 -0.9891 0.4333 23847TIP3 OH242439 11.637 8.255 11.963 0.2080 0.0434 -0.4374 23847TIP3 H142440 11.561 8.216 12.008 1.3455 -1.0191 0.6384 23847TIP3 H242441 11.690 8.180 11.937 0.7854 0.7688 -1.4009 23848TIP3 OH242442 7.842 10.203 4.473 0.3832 0.5195 0.1446 23848TIP3 H142443 7.812 10.125 4.519 2.0183 1.3066 2.7179 23848TIP3 H242444 7.847 10.176 4.381 0.8094 -2.3644 0.9177 23849TIP3 OH242445 11.930 6.269 2.702 -0.2349 0.1303 0.0421 23849TIP3 H142446 11.968 6.329 2.638 -0.8523 0.4234 -0.0588 23849TIP3 H242447 11.953 6.182 2.670 -0.2568 0.2854 -0.4065 23850TIP3 OH242448 4.437 0.574 11.931 0.2435 0.8399 0.2403 23850TIP3 H142449 4.432 0.650 11.874 -2.0085 0.9676 0.4987 23850TIP3 H242450 4.409 0.501 11.875 -0.8887 0.7855 0.8476 23851TIP3 OH242451 1.470 10.104 13.611 -0.2467 -0.0039 0.6028 23851TIP3 H142452 1.401 10.166 13.635 0.5018 1.5972 -1.2169 23851TIP3 H242453 1.546 10.158 13.591 0.8585 -1.6013 0.3139 23852TIP3 OH242454 5.699 11.137 2.049 0.1264 0.7566 0.2369 23852TIP3 H142455 5.712 11.084 1.970 1.9122 0.7274 0.5031 23852TIP3 H242456 5.612 11.174 2.039 -1.2466 -2.2043 0.0443 23853TIP3 OH242457 11.836 3.003 1.413 0.0191 -0.3951 0.1247 23853TIP3 H142458 11.771 3.033 1.350 -1.0740 -0.4686 1.1563 23853TIP3 H242459 11.896 3.076 1.424 -1.0576 0.4434 0.6191 23854TIP3 OH242460 1.828 9.076 3.363 0.1558 0.3578 0.0388 23854TIP3 H142461 1.873 8.999 3.328 -1.6385 0.0749 -1.9048 23854TIP3 H242462 1.876 9.150 3.327 1.8597 0.2039 1.8726 23855TIP3 OH242463 9.820 11.741 0.522 0.0646 -0.1561 -0.2577 23855TIP3 H142464 9.790 11.683 0.452 -0.9780 -2.0397 1.6187 23855TIP3 H242465 9.906 11.706 0.547 0.0686 -0.0123 -0.0644 23856TIP3 OH242466 10.160 11.541 3.258 -0.2795 0.6199 0.0901 23856TIP3 H142467 10.086 11.545 3.197 0.3423 1.7810 -0.6182 23856TIP3 H242468 10.230 11.498 3.208 0.2195 1.5350 -0.0117 23857TIP3 OH242469 5.256 5.346 4.700 -0.0186 0.1221 0.5664 23857TIP3 H142470 5.326 5.281 4.703 -0.7059 -0.6908 -0.3586 23857TIP3 H242471 5.199 5.317 4.629 0.1792 2.2836 -0.5506 23858TIP3 OH242472 5.860 1.436 3.038 -0.2795 0.3272 0.1780 23858TIP3 H142473 5.853 1.450 2.944 0.5095 -0.2752 0.0169 23858TIP3 H242474 5.775 1.400 3.063 -0.3151 -0.0009 -0.3997 23859TIP3 OH242475 11.581 8.253 13.123 0.2941 -0.5299 -0.4299 23859TIP3 H142476 11.608 8.336 13.085 2.1813 -0.4750 0.8903 23859TIP3 H242477 11.512 8.220 13.065 -0.8149 2.1322 -0.7460 23860TIP3 OH242478 8.245 2.105 2.704 -0.0813 0.2357 -0.0012 23860TIP3 H142479 8.221 2.067 2.789 2.5772 0.1707 0.8289 23860TIP3 H242480 8.235 2.199 2.716 -1.2109 0.1477 -0.1641 23861TIP3 OH242481 6.679 8.248 15.182 -0.2807 -0.0911 0.8652 23861TIP3 H142482 6.758 8.204 15.212 1.0559 0.2297 -1.8544 23861TIP3 H242483 6.654 8.306 15.254 1.6108 -0.6236 2.0065 23862TIP3 OH242484 6.086 4.951 0.594 0.0175 -0.1730 0.0548 23862TIP3 H142485 6.176 4.978 0.575 -0.1665 0.0453 -0.5232 23862TIP3 H242486 6.031 5.014 0.546 -0.4346 -0.6357 -0.0430 23863TIP3 OH242487 4.939 10.393 5.267 0.2915 0.6940 -0.5004 23863TIP3 H142488 4.847 10.369 5.259 0.5327 -0.8481 0.8174 23863TIP3 H242489 4.945 10.480 5.227 -2.0356 1.5750 0.8850 23864TIP3 OH242490 3.063 9.731 12.241 -0.5547 0.2735 -0.0418 23864TIP3 H142491 3.096 9.771 12.321 0.5091 2.6276 -1.5183 23864TIP3 H242492 3.089 9.639 12.247 3.2236 1.2028 0.5591 23865TIP3 OH242493 10.607 9.995 15.062 0.1890 0.5158 -0.2569 23865TIP3 H142494 10.686 10.047 15.057 0.0775 1.0716 2.3592 23865TIP3 H242495 10.541 10.055 15.098 -0.1721 -1.0705 1.9600 23866TIP3 OH242496 1.186 1.606 1.258 -0.2129 0.1063 0.5299 23866TIP3 H142497 1.163 1.538 1.195 -0.1332 -1.3571 2.0175 23866TIP3 H242498 1.270 1.577 1.295 1.5441 2.6875 -1.0810 23867TIP3 OH242499 5.646 2.057 1.169 -0.2733 -0.9133 -0.4541 23867TIP3 H142500 5.663 2.150 1.187 0.3775 -1.1965 0.4691 23867TIP3 H242501 5.610 2.056 1.081 2.4480 -0.0339 -1.6726 23868TIP3 OH242502 3.467 1.581 2.362 0.2464 -0.9993 -0.2380 23868TIP3 H142503 3.527 1.507 2.361 2.1719 0.4906 -0.1090 23868TIP3 H242504 3.521 1.656 2.386 -1.4049 0.6495 -1.3584 23869TIP3 OH242505 8.596 2.817 14.614 0.1605 -0.0854 -0.2865 23869TIP3 H142506 8.683 2.816 14.654 0.2580 -0.9811 -0.5097 23869TIP3 H242507 8.559 2.731 14.635 -1.1757 0.7346 0.8892 23870TIP3 OH242508 1.676 8.413 3.997 -0.1210 0.2577 -0.3612 23870TIP3 H142509 1.647 8.450 4.080 -0.3242 -1.0857 0.2017 23870TIP3 H242510 1.704 8.488 3.945 -0.0346 1.1261 0.9039 23871TIP3 OH242511 1.999 9.978 5.251 -0.2342 -0.0163 -0.2539 23871TIP3 H142512 1.953 9.956 5.169 1.5785 -0.8449 -1.0964 23871TIP3 H242513 1.972 9.910 5.312 -0.7016 -0.0727 -0.5171 23872TIP3 OH242514 1.900 7.108 10.422 -0.2922 0.9445 -0.0861 23872TIP3 H142515 1.977 7.135 10.473 -0.5119 1.0612 0.1894 23872TIP3 H242516 1.899 7.167 10.347 -0.2878 1.1482 0.0721 23873TIP3 OH242517 6.082 5.042 3.626 -0.1955 -0.4916 -0.0385 23873TIP3 H142518 6.110 5.124 3.665 -1.0291 -0.0966 -0.2427 23873TIP3 H242519 6.048 4.990 3.699 -1.5883 0.1752 -0.1773 23874TIP3 OH242520 1.311 7.873 12.788 -0.6647 0.6737 0.4582 23874TIP3 H142521 1.370 7.834 12.723 -1.2635 -0.0580 0.3516 23874TIP3 H242522 1.224 7.841 12.764 -1.1661 2.0034 0.4179 23875TIP3 OH242523 9.849 3.014 4.540 -0.6451 -0.0337 0.8177 23875TIP3 H142524 9.771 3.035 4.591 -0.2474 0.1258 1.3676 23875TIP3 H242525 9.867 2.923 4.561 -0.1717 0.1854 1.3865 23876TIP3 OH242526 11.053 9.443 13.176 -0.1890 -0.6310 -0.2710 23876TIP3 H142527 10.960 9.456 13.155 0.4266 1.0204 -2.4297 23876TIP3 H242528 11.079 9.523 13.221 0.4081 -0.5948 -0.6630 23877TIP3 OH242529 4.096 7.722 10.956 -0.9968 -0.0018 -0.6582 23877TIP3 H142530 4.168 7.779 10.984 0.0084 -1.4783 -0.1642 23877TIP3 H242531 4.054 7.770 10.884 0.3438 0.9614 -0.8273 23878TIP3 OH242532 1.452 4.480 9.748 -0.0319 0.3611 -0.4861 23878TIP3 H142533 1.442 4.473 9.843 -0.7789 -0.0082 -0.5838 23878TIP3 H242534 1.547 4.485 9.735 0.0738 0.5877 0.2863 23879TIP3 OH242535 4.624 1.950 12.189 0.7042 -0.2403 0.0306 23879TIP3 H142536 4.563 1.991 12.128 -0.8293 -0.1496 1.5561 23879TIP3 H242537 4.615 1.856 12.171 -0.8046 -0.3197 0.9964 23880TIP3 OH242538 11.284 9.146 5.561 0.2033 0.5238 0.3028 23880TIP3 H142539 11.222 9.205 5.605 0.1351 2.0173 -1.6439 23880TIP3 H242540 11.368 9.192 5.566 0.2279 0.6287 -0.9329 23881TIP3 OH242541 0.276 3.889 14.920 -0.9861 -0.2134 0.5726 23881TIP3 H142542 0.279 3.793 14.917 0.3694 -0.2026 0.7684 23881TIP3 H242543 0.359 3.916 14.881 -1.0039 0.8662 1.2500 23882TIP3 OH242544 4.911 8.839 12.379 0.0878 -0.2584 -0.0068 23882TIP3 H142545 4.898 8.836 12.474 -2.6417 2.3096 -0.1578 23882TIP3 H242546 4.960 8.921 12.365 -0.5935 0.0173 -0.8553 23883TIP3 OH242547 10.117 11.880 3.568 -0.0111 0.2908 -0.2631 23883TIP3 H142548 10.080 11.955 3.521 -1.6227 0.5236 1.2633 23883TIP3 H242549 10.200 11.863 3.524 -0.4374 1.8341 -1.7874 23884TIP3 OH242550 4.251 8.039 9.898 0.0056 -0.6078 -0.1176 23884TIP3 H142551 4.195 8.092 9.954 1.6525 0.6218 0.4309 23884TIP3 H242552 4.195 8.018 9.822 -1.0205 1.0693 0.1147 23885TIP3 OH242553 5.036 3.765 14.905 -0.5606 0.1724 0.1939 23885TIP3 H142554 5.114 3.814 14.880 -0.4780 -0.4022 -0.7105 23885TIP3 H242555 4.966 3.800 14.850 -0.7515 0.1060 0.3936 23886TIP3 OH242556 10.827 8.200 1.812 -0.2244 -0.3292 -0.2774 23886TIP3 H142557 10.900 8.246 1.854 -0.7848 -0.8676 1.3566 23886TIP3 H242558 10.868 8.126 1.767 0.2760 -0.6242 0.6237 23887TIP3 OH242559 4.045 9.790 4.861 -0.4478 -0.3438 -0.1236 23887TIP3 H142560 4.059 9.867 4.806 0.2495 -0.5697 -0.2759 23887TIP3 H242561 4.100 9.722 4.822 0.3685 -0.3993 1.0728 23888TIP3 OH242562 4.807 9.343 10.608 0.3163 -0.5142 0.0001 23888TIP3 H142563 4.768 9.313 10.690 -1.1291 1.0698 -0.0324 23888TIP3 H242564 4.870 9.410 10.634 -0.9070 0.7537 -0.1845 23889TIP3 OH242565 9.040 0.717 13.259 0.1040 -0.0746 -0.0958 23889TIP3 H142566 8.995 0.781 13.315 0.8180 0.6358 -0.3246 23889TIP3 H242567 9.078 0.769 13.188 2.0720 -0.5074 0.5766 23890TIP3 OH242568 11.230 5.750 14.323 0.0916 -0.0388 0.5002 23890TIP3 H142569 11.150 5.745 14.271 0.8226 -1.8141 -0.5425 23890TIP3 H242570 11.263 5.660 14.324 2.7544 0.8622 -0.1911 23891TIP3 OH242571 3.361 10.888 9.975 0.2995 0.4261 0.2922 23891TIP3 H142572 3.374 10.819 9.910 -0.8771 0.2984 0.1661 23891TIP3 H242573 3.287 10.939 9.941 -0.4153 0.2854 1.5637 23892TIP3 OH242574 6.226 9.301 0.244 -0.4626 0.3226 0.5243 23892TIP3 H142575 6.158 9.341 0.189 0.1374 0.0909 -0.4098 23892TIP3 H242576 6.306 9.347 0.219 -0.1999 0.3190 1.3325 23893TIP3 OH242577 9.407 7.751 11.888 0.3439 -0.2953 -1.0164 23893TIP3 H142578 9.318 7.775 11.862 0.5047 -0.6311 -1.8908 23893TIP3 H242579 9.457 7.833 11.880 -0.0731 0.1272 0.4015 23894TIP3 OH242580 11.484 2.506 12.152 -0.1609 0.2643 0.3342 23894TIP3 H142581 11.518 2.571 12.091 1.1790 0.6268 1.4145 23894TIP3 H242582 11.416 2.552 12.202 -0.3160 0.3564 0.0415 23895TIP3 OH242583 5.030 5.606 11.659 -0.0781 -0.3058 0.2784 23895TIP3 H142584 5.097 5.541 11.681 0.1264 0.3603 1.7845 23895TIP3 H242585 4.977 5.613 11.738 0.0489 1.5053 0.2452 23896TIP3 OH242586 11.096 6.493 1.938 -0.2947 -0.4630 0.3621 23896TIP3 H142587 11.158 6.436 1.984 0.1337 0.0127 0.3832 23896TIP3 H242588 11.141 6.518 1.857 -0.3293 0.1274 0.5183 23897TIP3 OH242589 11.705 10.265 5.272 0.0057 0.1707 -0.1493 23897TIP3 H142590 11.755 10.335 5.315 1.2985 -0.9651 0.2615 23897TIP3 H242591 11.648 10.311 5.211 0.1882 1.6436 0.7324 23898TIP3 OH242592 4.331 9.908 14.714 -0.2052 -0.0400 -0.4997 23898TIP3 H142593 4.311 9.970 14.644 1.1541 1.1908 0.1371 23898TIP3 H242594 4.422 9.927 14.737 -0.6321 -0.3437 1.6620 23899TIP3 OH242595 8.243 6.285 11.151 -0.5721 -0.0976 -0.2950 23899TIP3 H142596 8.187 6.230 11.206 -1.2783 0.2054 -0.7012 23899TIP3 H242597 8.192 6.365 11.138 -1.7987 -1.2879 -3.8891 23900TIP3 OH242598 11.019 8.379 0.428 -0.0022 -0.4349 0.4172 23900TIP3 H142599 10.994 8.378 0.520 -0.7782 -1.0246 0.2119 23900TIP3 H242600 11.110 8.350 0.427 0.5977 1.2892 1.1431 23901TIP3 OH242601 7.227 10.858 2.874 0.2105 0.1056 0.0241 23901TIP3 H142602 7.271 10.879 2.957 -0.2790 1.4853 -0.0422 23901TIP3 H242603 7.153 10.918 2.871 -0.3877 -0.6668 -0.9273 23902TIP3 OH242604 0.192 0.585 15.150 0.7058 0.1661 -0.2539 23902TIP3 H142605 0.236 0.504 15.125 -0.7114 0.0191 -2.5750 23902TIP3 H242606 0.264 0.645 15.172 1.9588 -0.7479 -1.6398 23903TIP3 OH242607 1.718 10.313 2.999 0.0321 0.0091 0.1973 23903TIP3 H142608 1.761 10.238 2.956 -1.0833 -1.4376 1.4864 23903TIP3 H242609 1.635 10.278 3.030 0.2400 1.2862 2.4163 23904TIP3 OH242610 7.255 5.901 0.479 -0.1712 -0.3446 -0.2131 23904TIP3 H142611 7.203 5.895 0.399 -0.5293 -0.3516 0.0204 23904TIP3 H242612 7.196 5.872 0.549 0.1971 -0.5203 0.0295 23905TIP3 OH242613 11.981 12.016 15.086 -0.0779 0.4087 0.2580 23905TIP3 H142614 12.068 12.057 15.085 0.8545 -1.5025 -1.0250 23905TIP3 H242615 11.976 11.973 15.172 1.4462 -1.7967 -0.6751 23906TIP3 OH242616 0.507 9.312 3.338 -0.5601 -0.4122 0.3232 23906TIP3 H142617 0.441 9.280 3.277 0.7966 -2.7599 -0.0156 23906TIP3 H242618 0.515 9.242 3.403 -0.3373 1.0387 1.9205 23907TIP3 OH242619 6.374 2.279 14.209 -0.0522 0.1160 -0.1564 23907TIP3 H142620 6.288 2.308 14.240 -1.1976 -2.5895 -0.4873 23907TIP3 H242621 6.428 2.276 14.288 -0.6538 0.6127 0.2856 23908TIP3 OH242622 4.583 8.305 13.935 -0.5004 -0.1738 0.2067 23908TIP3 H142623 4.633 8.349 14.003 0.3084 -2.0422 0.9031 23908TIP3 H242624 4.644 8.241 13.899 -1.4587 -0.3824 -1.0985 23909TIP3 OH242625 8.188 4.838 1.755 0.4919 -0.2439 -0.1118 23909TIP3 H142626 8.198 4.826 1.850 -0.4313 -2.1468 -0.2013 23909TIP3 H242627 8.272 4.811 1.718 0.3532 -0.9910 0.0937 23910TIP3 OH242628 1.373 9.701 12.395 0.5690 -0.3288 -0.0075 23910TIP3 H142629 1.418 9.621 12.420 -0.5446 -1.3910 -1.2702 23910TIP3 H242630 1.442 9.768 12.394 1.3767 -1.0852 1.7374 23911TIP3 OH242631 7.403 11.105 2.135 0.2907 -0.0428 0.0584 23911TIP3 H142632 7.342 11.058 2.078 1.1109 -0.6322 -0.3462 23911TIP3 H242633 7.468 11.040 2.160 1.2591 0.7817 -0.2406 23912TIP3 OH242634 2.782 1.550 9.996 -0.2987 0.6689 -0.1122 23912TIP3 H142635 2.760 1.574 9.906 1.2044 -3.0534 -1.6691 23912TIP3 H242636 2.699 1.521 10.034 -1.0302 2.6807 -0.0309 23913TIP3 OH242637 2.676 1.199 3.236 -0.1567 0.2650 0.3917 23913TIP3 H142638 2.614 1.210 3.308 -3.3302 -1.5753 -1.7763 23913TIP3 H242639 2.683 1.104 3.225 0.3875 0.4931 -1.5286 23914TIP3 OH242640 2.752 10.489 6.541 0.2572 0.6137 0.5114 23914TIP3 H142641 2.787 10.500 6.629 0.3545 -0.0180 0.5603 23914TIP3 H242642 2.810 10.424 6.501 -0.7926 -0.3779 0.5565 23915TIP3 OH242643 3.183 1.686 10.347 0.2445 0.0684 -0.4580 23915TIP3 H142644 3.107 1.647 10.390 -0.3072 1.0026 -0.5460 23915TIP3 H242645 3.234 1.724 10.418 -0.3034 0.9955 -0.5435 23916TIP3 OH242646 7.758 8.170 14.204 -0.1902 -0.0469 0.0521 23916TIP3 H142647 7.717 8.256 14.205 -0.5885 -0.2368 -0.0326 23916TIP3 H242648 7.810 8.168 14.284 1.3531 1.0038 -0.8623 23917TIP3 OH242649 10.345 10.730 11.739 0.2681 -0.1998 0.9765 23917TIP3 H142650 10.381 10.648 11.706 -0.3497 -0.8668 1.9263 23917TIP3 H242651 10.369 10.795 11.672 -2.2717 -1.7421 -1.6839 23918TIP3 OH242652 5.376 1.099 12.311 -0.2574 -0.1471 0.2604 23918TIP3 H142653 5.341 1.187 12.303 0.9801 0.2457 -1.4280 23918TIP3 H242654 5.302 1.041 12.292 -0.6322 0.5873 -0.5832 23919TIP3 OH242655 2.715 1.519 3.600 0.0532 0.2336 0.0528 23919TIP3 H142656 2.695 1.429 3.624 -1.6639 1.0078 1.7523 23919TIP3 H242657 2.790 1.512 3.541 1.0406 -2.1776 1.4753 23920TIP3 OH242658 3.434 0.087 6.141 -0.2475 0.4772 0.2722 23920TIP3 H142659 3.507 0.142 6.172 -0.4162 0.8207 0.0709 23920TIP3 H242660 3.410 0.035 6.218 -0.1739 0.7872 0.5116 23921TIP3 OH242661 2.963 10.204 3.234 -0.2632 -0.1625 -0.5386 23921TIP3 H142662 2.978 10.143 3.306 1.1966 2.0368 1.1787 23921TIP3 H242663 2.873 10.233 3.245 -0.8563 -1.6788 -1.1668 23922TIP3 OH242664 8.616 1.713 12.504 0.6003 0.8415 0.4468 23922TIP3 H142665 8.649 1.650 12.568 0.8087 0.9127 0.4106 23922TIP3 H242666 8.690 1.771 12.486 1.3666 -0.6669 -1.7347 23923TIP3 OH242667 10.966 11.013 10.013 0.5597 0.2276 0.1267 23923TIP3 H142668 10.938 11.081 9.952 0.8705 0.2332 -0.0129 23923TIP3 H242669 11.053 11.042 10.043 0.1730 0.5147 1.0075 23924TIP3 OH242670 5.368 0.430 10.358 -0.0297 0.3075 -0.4061 23924TIP3 H142671 5.389 0.465 10.272 -1.0267 1.5210 -0.1872 23924TIP3 H242672 5.395 0.499 10.419 0.1378 -0.3003 0.2153 23925TIP3 OH242673 5.856 3.752 11.709 -0.3631 -0.1061 -0.3746 23925TIP3 H142674 5.840 3.658 11.720 1.5591 -0.3107 1.2384 23925TIP3 H242675 5.774 3.794 11.734 -0.6237 -1.2971 0.8635 23926TIP3 OH242676 5.763 0.430 5.474 0.2855 -0.8169 -0.3873 23926TIP3 H142677 5.707 0.407 5.400 0.3220 -0.5618 -0.4934 23926TIP3 H242678 5.788 0.345 5.512 -0.3559 -0.9300 -0.1998 23927TIP3 OH242679 3.479 4.003 0.606 0.2892 -0.2523 0.1929 23927TIP3 H142680 3.406 3.956 0.645 -0.3108 1.9479 1.9279 23927TIP3 H242681 3.443 4.042 0.527 -0.2768 0.2840 0.6983 23928TIP3 OH242682 3.920 11.498 14.514 0.0944 0.0620 0.4566 23928TIP3 H142683 3.914 11.427 14.578 1.2188 -1.8137 -1.4319 23928TIP3 H242684 3.833 11.539 14.517 -0.5507 -1.2926 1.6707 23929TIP3 OH242685 4.736 7.911 12.863 0.2089 -0.1191 -0.0721 23929TIP3 H142686 4.742 8.006 12.866 -1.1496 -0.0388 0.4984 23929TIP3 H242687 4.701 7.891 12.776 1.1845 -0.1552 -0.4692 23930TIP3 OH242688 2.390 0.450 12.369 0.6051 0.0353 -0.2506 23930TIP3 H142689 2.313 0.396 12.382 -0.7944 1.6126 -1.5471 23930TIP3 H242690 2.458 0.389 12.339 -0.4983 -1.1919 -0.3245 23931TIP3 OH242691 9.317 1.657 9.758 0.0020 -0.4012 0.3519 23931TIP3 H142692 9.346 1.718 9.825 -0.8829 0.2668 0.1458 23931TIP3 H242693 9.387 1.656 9.693 0.1181 0.2250 0.4685 23932TIP3 OH242694 7.910 8.187 11.368 0.0038 0.0599 -0.0129 23932TIP3 H142695 7.930 8.184 11.461 -3.2348 2.3269 0.9215 23932TIP3 H242696 7.856 8.109 11.352 0.0579 -0.0056 0.1239 23933TIP3 OH242697 9.208 8.911 11.144 0.3728 0.7328 -0.5943 23933TIP3 H142698 9.302 8.924 11.155 0.5184 -1.0262 0.6715 23933TIP3 H242699 9.172 9.000 11.139 1.8463 1.5067 1.2266 23934TIP3 OH242700 2.988 3.220 15.388 0.0861 -0.3670 0.1522 23934TIP3 H142701 3.030 3.190 0.008 0.1009 0.8986 0.6444 23934TIP3 H242702 2.918 3.278 15.418 1.0397 1.3378 -0.7494 23935TIP3 OH242703 10.877 10.613 2.284 0.0119 0.1950 -0.2095 23935TIP3 H142704 10.958 10.661 2.301 0.3382 -1.1450 2.6287 23935TIP3 H242705 10.891 10.528 2.324 -1.1316 -1.8450 -3.7220 23936TIP3 OH242706 5.304 2.704 4.722 0.3738 -0.2894 0.1739 23936TIP3 H142707 5.339 2.792 4.737 -0.3870 -0.3530 3.0623 23936TIP3 H242708 5.382 2.650 4.706 1.5098 0.0854 3.5570 23937TIP3 OH242709 5.858 2.258 12.797 -0.1719 0.1322 -1.0632 23937TIP3 H142710 5.927 2.288 12.738 0.5201 1.8656 0.5188 23937TIP3 H242711 5.796 2.213 12.740 1.6877 -0.5013 -2.7089 23938TIP3 OH242712 4.307 1.715 10.281 -0.3751 0.2597 0.0691 23938TIP3 H142713 4.343 1.629 10.304 -0.2951 0.4244 0.5683 23938TIP3 H242714 4.379 1.761 10.239 -1.0397 -0.7123 -2.2819 23939TIP3 OH242715 3.565 8.606 4.692 0.7848 0.3758 -0.0353 23939TIP3 H142716 3.641 8.570 4.646 0.1498 -2.0600 0.6666 23939TIP3 H242717 3.490 8.568 4.648 0.1217 -0.7854 1.9886 23940TIP3 OH242718 6.632 10.650 1.847 -0.0591 -0.6709 0.6258 23940TIP3 H142719 6.580 10.669 1.925 0.3636 -0.4412 0.8576 23940TIP3 H242720 6.693 10.724 1.841 -1.9251 0.8135 -1.5317 23941TIP3 OH242721 9.706 7.957 13.871 0.4879 0.0758 0.5407 23941TIP3 H142722 9.693 8.046 13.903 1.1376 0.2099 0.4379 23941TIP3 H242723 9.787 7.961 13.821 1.3506 -0.9002 1.8051 23942TIP3 OH242724 5.118 11.895 13.001 0.3166 1.0786 -0.1273 23942TIP3 H142725 5.176 11.853 13.065 0.9115 1.0452 -0.6774 23942TIP3 H242726 5.103 11.982 13.037 -0.7896 0.4869 0.9387 23943TIP3 OH242727 1.897 7.338 0.160 0.0546 -0.1275 0.1860 23943TIP3 H142728 1.845 7.363 0.084 -0.5126 0.0992 0.6364 23943TIP3 H242729 1.835 7.343 0.234 0.1156 -2.0855 0.4183 23944TIP3 OH242730 8.053 7.026 12.586 -0.2521 -0.3764 -0.6324 23944TIP3 H142731 8.065 7.120 12.572 -0.0543 -0.2837 0.0964 23944TIP3 H242732 7.958 7.014 12.589 -0.3022 0.1457 1.2816 23945TIP3 OH242733 4.934 5.404 13.447 -0.5691 0.1028 -0.2635 23945TIP3 H142734 4.971 5.481 13.405 1.0224 -0.2725 0.3753 23945TIP3 H242735 4.845 5.398 13.412 0.3597 0.3235 -2.8599 23946TIP3 OH242736 3.693 10.253 10.535 -0.5082 -0.2566 0.4771 23946TIP3 H142737 3.619 10.268 10.476 0.6529 -2.8280 -1.8060 23946TIP3 H242738 3.730 10.341 10.549 0.8707 0.4390 -5.1028 23947TIP3 OH242739 1.546 4.514 0.109 -0.2965 0.2873 0.0551 23947TIP3 H142740 1.615 4.507 0.043 0.8589 0.6371 1.1851 23947TIP3 H242741 1.559 4.600 0.148 -0.4298 -0.2271 1.2898 23948TIP3 OH242742 7.143 9.617 2.265 0.6368 -0.2867 0.0814 23948TIP3 H142743 7.211 9.599 2.201 0.5032 -1.7175 0.3093 23948TIP3 H242744 7.137 9.713 2.268 2.0119 -0.1623 -0.5736 23949TIP3 OH242745 4.630 1.708 4.663 -0.3844 0.8406 0.1804 23949TIP3 H142746 4.646 1.669 4.748 -1.3831 0.8821 0.4081 23949TIP3 H242747 4.595 1.637 4.610 0.4440 0.7632 -0.2614 23950TIP3 OH242748 10.658 4.584 15.074 -0.0332 -0.0315 -0.1714 23950TIP3 H142749 10.666 4.524 14.999 2.1989 2.6630 -2.2914 23950TIP3 H242750 10.575 4.629 15.060 0.2264 0.2364 -0.8819 23951TIP3 OH242751 7.630 4.731 1.469 -0.2173 0.1154 0.3902 23951TIP3 H142752 7.592 4.667 1.409 0.6397 -0.6902 0.6739 23951TIP3 H242753 7.559 4.754 1.529 -1.1491 1.0840 -1.0117 23952TIP3 OH242754 0.677 0.758 4.944 -0.5771 -0.3459 1.0828 23952TIP3 H142755 0.623 0.685 4.973 0.0369 -0.2466 2.5958 23952TIP3 H242756 0.615 0.830 4.929 -1.1445 -1.0511 -0.0701 23953TIP3 OH242757 7.734 4.902 3.266 0.1064 0.1729 -0.2650 23953TIP3 H142758 7.755 4.993 3.286 -0.1539 0.5039 -1.4200 23953TIP3 H242759 7.715 4.902 3.173 -2.9194 -0.4840 0.2640 23954TIP3 OH242760 7.659 9.458 12.130 0.6684 -0.0937 -0.6616 23954TIP3 H142761 7.614 9.374 12.137 0.6360 -0.0118 0.3350 23954TIP3 H242762 7.707 9.453 12.048 -0.3677 -0.5720 -1.2545 23955TIP3 OH242763 6.878 9.857 1.623 -0.2521 -0.0209 -0.1333 23955TIP3 H142764 6.836 9.832 1.541 1.4639 -2.4790 -0.3726 23955TIP3 H242765 6.887 9.775 1.671 -0.8659 1.2980 2.4094 23956TIP3 OH242766 2.279 4.260 15.133 -0.0439 0.4024 -0.4385 23956TIP3 H142767 2.330 4.247 15.053 -1.8126 1.1015 -1.7472 23956TIP3 H242768 2.248 4.351 15.128 -0.9669 0.1719 0.5768 23957TIP3 OH242769 5.245 3.036 12.489 -0.4191 0.3613 -0.0953 23957TIP3 H142770 5.162 2.996 12.515 -0.4352 0.8162 0.5709 23957TIP3 H242771 5.220 3.107 12.431 -0.3038 -1.8648 -3.1232 23958TIP3 OH242772 1.466 1.561 2.147 -0.2437 -0.1909 0.3519 23958TIP3 H142773 1.531 1.597 2.208 -0.7889 1.7082 -0.1093 23958TIP3 H242774 1.382 1.574 2.191 -0.3612 -3.3371 1.2832 23959TIP3 OH242775 5.061 9.910 2.990 -0.3554 0.2499 0.0410 23959TIP3 H142776 5.015 9.878 3.068 0.1463 1.2867 0.7874 23959TIP3 H242777 5.057 9.837 2.928 -0.5504 -0.6889 1.1222 23960TIP3 OH242778 3.900 2.592 15.348 0.1632 -0.2418 -0.3051 23960TIP3 H142779 3.932 2.635 15.428 2.5520 0.6824 -1.6238 23960TIP3 H242780 3.923 2.500 15.359 4.0220 0.4154 -1.3047 23961TIP3 OH242781 8.885 9.313 4.710 -0.6161 0.1201 0.1125 23961TIP3 H142782 8.821 9.375 4.674 -0.7975 -0.8952 -1.3766 23961TIP3 H242783 8.947 9.298 4.639 0.1451 -0.4371 0.8827 23962TIP3 OH242784 8.990 1.221 14.201 0.0751 0.5029 -0.1064 23962TIP3 H142785 9.028 1.200 14.287 3.0186 0.8760 -1.2065 23962TIP3 H242786 8.935 1.145 14.181 2.0260 -1.2300 0.6614 23963TIP3 OH242787 1.662 7.372 2.279 -0.8485 0.4674 1.2847 23963TIP3 H142788 1.667 7.394 2.186 -1.8370 -1.5318 0.7078 23963TIP3 H242789 1.752 7.357 2.306 -0.5785 0.8145 0.5846 23964TIP3 OH242790 1.668 3.127 3.662 -0.0559 0.1148 0.9403 23964TIP3 H142791 1.695 3.219 3.667 -0.3985 0.3668 -1.0504 23964TIP3 H242792 1.739 3.085 3.613 -0.1089 -0.6213 1.4791 23965TIP3 OH242793 1.553 4.499 14.595 -0.5450 0.0859 0.0666 23965TIP3 H142794 1.460 4.515 14.610 -0.5382 -0.8191 1.1870 23965TIP3 H242795 1.593 4.502 14.682 0.5444 0.8620 -0.4419 23966TIP3 OH242796 9.500 6.426 12.908 0.1577 -0.0082 0.7986 23966TIP3 H142797 9.562 6.461 12.972 0.5018 0.1575 0.3800 23966TIP3 H242798 9.414 6.444 12.946 0.3644 -0.3064 1.4195 23967TIP3 OH242799 5.970 6.232 5.238 -0.6516 -0.4411 0.1033 23967TIP3 H142800 5.990 6.209 5.329 -1.6266 -0.1345 0.4124 23967TIP3 H242801 5.954 6.327 5.240 -0.9096 -0.4710 -0.3445 23968TIP3 OH242802 4.104 10.609 11.231 -1.1348 -0.0979 -0.1620 23968TIP3 H142803 4.154 10.602 11.312 0.3211 -0.9181 -1.0982 23968TIP3 H242804 4.097 10.704 11.215 -0.1605 0.0369 0.1553 23969TIP3 OH242805 7.491 0.526 0.133 0.0721 0.1189 0.3081 23969TIP3 H142806 7.532 0.609 0.156 0.6680 0.2888 -1.1908 23969TIP3 H242807 7.541 0.496 0.056 -1.8952 -0.2376 -0.9024 23970TIP3 OH242808 8.468 9.319 11.512 -0.3684 -0.3566 0.0219 23970TIP3 H142809 8.431 9.231 11.507 -0.4621 -0.2639 -1.1371 23970TIP3 H242810 8.533 9.322 11.442 0.4257 0.1449 0.7541 23971TIP3 OH242811 6.408 0.744 12.318 0.0445 0.4834 -0.1193 23971TIP3 H142812 6.461 0.749 12.238 0.1670 1.1192 0.0017 23971TIP3 H242813 6.462 0.695 12.379 0.2417 0.6032 -0.1962 23972TIP3 OH242814 1.676 4.170 13.377 -0.2055 -0.6589 0.4136 23972TIP3 H142815 1.625 4.218 13.441 -0.9212 -0.4609 -0.2914 23972TIP3 H242816 1.725 4.106 13.429 1.1741 1.1193 1.4362 23973TIP3 OH242817 4.924 10.238 13.626 0.3470 -0.3073 0.1303 23973TIP3 H142818 4.942 10.297 13.553 -1.7057 -0.3703 -0.4799 23973TIP3 H242819 4.853 10.182 13.595 1.6694 -2.5905 0.9877 23974TIP3 OH242820 3.348 9.407 2.638 -0.2092 1.0430 1.1438 23974TIP3 H142821 3.401 9.485 2.621 0.0735 0.7847 0.8231 23974TIP3 H242822 3.266 9.424 2.592 -0.1124 1.1077 0.9941 23975TIP3 OH242823 1.736 2.585 2.002 0.0411 -0.8597 0.4205 23975TIP3 H142824 1.748 2.665 2.054 0.9575 -0.7349 0.0303 23975TIP3 H242825 1.821 2.541 2.005 1.2236 0.6785 -3.4815 23976TIP3 OH242826 6.841 2.595 0.054 -0.2632 0.1818 0.5310 23976TIP3 H142827 6.828 2.537 15.440 -0.8406 0.1395 0.6570 23976TIP3 H242828 6.754 2.602 0.094 -0.3417 1.5803 0.1923 23977TIP3 OH242829 3.174 0.581 0.165 -0.1005 -0.4056 0.5303 23977TIP3 H142830 3.089 0.551 0.197 -0.8606 -0.6337 -1.5392 23977TIP3 H242831 3.154 0.651 0.103 1.2631 -0.0814 0.4044 23978TIP3 OH242832 4.651 10.344 15.003 0.4349 0.4153 -0.0934 23978TIP3 H142833 4.620 10.423 14.959 0.8712 1.1472 0.8615 23978TIP3 H242834 4.575 10.312 15.051 0.2965 0.3266 -0.3674 23979TIP3 OH242835 9.220 8.241 5.818 0.2261 0.4981 -0.4632 23979TIP3 H142836 9.297 8.275 5.772 -1.2036 2.2631 -1.7171 23979TIP3 H242837 9.146 8.264 5.761 -1.1718 -2.0579 0.1688 23980TIP3 OH242838 7.194 1.150 13.317 0.0989 -0.1691 0.3738 23980TIP3 H142839 7.125 1.132 13.381 -2.7422 0.3635 -2.3002 23980TIP3 H242840 7.224 1.064 13.288 -1.0534 -0.4642 0.0042 23981TIP3 OH242841 2.857 8.140 1.854 0.1081 0.0624 -0.1308 23981TIP3 H142842 2.796 8.072 1.881 0.3017 -0.1022 -0.1066 23981TIP3 H242843 2.942 8.096 1.851 0.4106 0.5489 0.9165 23982TIP3 OH242844 0.466 5.259 5.471 0.0092 -0.1450 -0.2035 23982TIP3 H142845 0.526 5.186 5.457 1.4305 0.9282 0.0636 23982TIP3 H242846 0.441 5.252 5.564 -1.1927 -1.2378 -0.5890 23983TIP3 OH242847 5.852 9.375 10.805 -0.0189 -0.3836 -0.3045 23983TIP3 H142848 5.824 9.290 10.772 -1.6653 -0.6785 1.6519 23983TIP3 H242849 5.823 9.376 10.897 0.8274 1.8973 0.0057 23984TIP3 OH242850 1.589 1.701 11.930 -0.0540 0.3021 0.2007 23984TIP3 H142851 1.637 1.625 11.896 1.8147 -0.1561 3.5217 23984TIP3 H242852 1.502 1.667 11.949 0.7054 -1.0328 1.4818 23985TIP3 OH242853 3.559 8.197 10.499 0.1554 -0.2022 0.2394 23985TIP3 H142854 3.479 8.187 10.549 0.6208 0.9812 1.2642 23985TIP3 H242855 3.609 8.117 10.516 -0.7131 -0.8883 -0.3063 23986TIP3 OH242856 4.437 1.864 3.924 0.0642 0.1672 0.1457 23986TIP3 H142857 4.441 1.824 3.837 -0.6138 2.9067 -1.2416 23986TIP3 H242858 4.357 1.829 3.963 -0.4045 0.0054 -0.9310 23987TIP3 OH242859 1.364 7.670 4.528 0.0418 -0.0947 0.0485 23987TIP3 H142860 1.431 7.735 4.548 0.2625 -0.2903 -0.0464 23987TIP3 H242861 1.407 7.607 4.471 0.0494 -0.7218 0.7241 23988TIP3 OH242862 11.955 0.084 1.367 0.1027 -0.1222 -0.1089 23988TIP3 H142863 11.876 0.064 1.316 -1.0464 -0.6055 1.7276 23988TIP3 H242864 11.935 0.167 1.410 0.6288 -0.1856 0.2681 23989TIP3 OH242865 0.394 1.762 10.981 -0.0416 0.0213 -0.0651 23989TIP3 H142866 0.409 1.844 10.935 -1.8688 -0.2302 -1.2282 23989TIP3 H242867 0.369 1.700 10.912 -1.2629 -0.8013 1.0704 23990TIP3 OH242868 6.160 11.762 15.080 -0.2572 -0.4584 -0.6449 23990TIP3 H142869 6.201 11.819 15.016 1.0477 1.5741 1.8175 23990TIP3 H242870 6.132 11.685 15.030 2.5010 0.0644 -3.2592 23991TIP3 OH242871 11.510 8.565 13.465 0.3433 -0.5231 0.7722 23991TIP3 H142872 11.502 8.555 13.560 -1.6727 0.4246 0.7426 23991TIP3 H242873 11.604 8.580 13.451 0.5229 0.5563 2.7504 23992TIP3 OH242874 11.294 1.639 0.095 0.8158 -0.1200 -0.3046 23992TIP3 H142875 11.313 1.563 0.150 0.4683 1.2336 1.7525 23992TIP3 H242876 11.299 1.714 0.154 -0.9772 1.2660 -1.8050 23993TIP3 OH242877 11.160 8.840 1.954 0.1199 -0.3688 -0.5949 23993TIP3 H142878 11.096 8.910 1.946 -2.0667 -2.1203 0.3119 23993TIP3 H242879 11.217 8.851 1.878 -1.1701 1.3789 -1.3881 23994TIP3 OH242880 2.809 9.775 2.891 -0.3483 0.5447 0.1145 23994TIP3 H142881 2.868 9.703 2.915 -0.4305 0.2792 -0.4530 23994TIP3 H242882 2.864 9.836 2.842 -0.7671 -0.2293 -1.3664 23995TIP3 OH242883 10.461 3.388 13.659 -0.1292 -0.2682 -1.0635 23995TIP3 H142884 10.402 3.386 13.583 0.3965 0.4738 -1.4924 23995TIP3 H242885 10.533 3.445 13.633 -1.2724 2.2786 0.9498 23996TIP3 OH242886 4.931 11.297 2.711 -0.4464 -0.1002 0.1464 23996TIP3 H142887 4.869 11.225 2.700 0.1098 -0.3470 -1.5350 23996TIP3 H242888 4.979 11.301 2.629 0.8039 1.0143 0.8867 23997TIP3 OH242889 11.026 1.938 3.072 -0.0753 0.1097 -0.3278 23997TIP3 H142890 11.099 1.920 3.014 1.5920 3.7089 0.3995 23997TIP3 H242891 10.970 1.998 3.023 -1.5004 -0.9862 -0.1045 23998TIP3 OH242892 6.921 2.893 5.276 0.0401 0.3557 0.2450 23998TIP3 H142893 6.935 2.800 5.294 0.0084 0.3408 0.1951 23998TIP3 H242894 6.990 2.916 5.214 -1.5477 -0.3210 -1.9256 23999TIP3 OH242895 8.192 11.470 4.010 -0.0942 0.1108 -0.0350 23999TIP3 H142896 8.200 11.381 3.976 1.9896 0.3627 -0.3052 23999TIP3 H242897 8.228 11.465 4.098 -0.4346 0.5947 0.1342 24000TIP3 OH242898 8.220 2.512 5.196 0.2765 0.3439 0.2402 24000TIP3 H142899 8.208 2.595 5.150 2.7455 0.4362 -0.4062 24000TIP3 H242900 8.315 2.503 5.204 0.0186 -0.7205 3.4613 24001TIP3 OH242901 3.189 2.380 3.423 0.1096 0.7541 0.9791 24001TIP3 H142902 3.102 2.413 3.401 1.1128 2.6155 -0.4800 24001TIP3 H242903 3.227 2.448 3.479 0.4700 -0.2906 2.0465 24002TIP3 OH242904 11.783 0.041 5.153 0.1811 -0.1940 0.2335 24002TIP3 H142905 11.805 12.072 5.143 -2.7650 -0.9357 -0.3015 24002TIP3 H242906 11.757 0.050 5.244 0.1914 0.0470 0.2133 24003TIP3 OH242907 0.333 10.897 4.581 -0.2285 -0.2536 0.4803 24003TIP3 H142908 0.388 10.835 4.533 -0.2499 -0.0081 0.1296 24003TIP3 H242909 0.271 10.929 4.515 0.8734 1.4334 0.2200 24004TIP3 OH242910 0.188 9.308 9.891 0.1480 0.1358 0.7879 24004TIP3 H142911 0.158 9.398 9.879 -1.3499 -0.5229 -0.7860 24004TIP3 H242912 0.256 9.296 9.824 -0.2606 -0.1469 0.4172 24005TIP3 OH242913 2.895 3.699 13.681 0.3514 0.4651 0.3300 24005TIP3 H142914 2.867 3.703 13.589 0.2734 -0.1332 0.3224 24005TIP3 H242915 2.979 3.746 13.682 -0.5154 2.0944 0.3124 24006TIP3 OH242916 4.094 9.583 1.882 -0.0557 -0.8564 0.2227 24006TIP3 H142917 4.066 9.560 1.793 -0.7645 1.3515 -0.2070 24006TIP3 H242918 4.189 9.569 1.882 -0.1239 -1.3848 -0.7106 24007TIP3 OH242919 1.656 11.160 4.215 0.1077 0.5821 -0.3372 24007TIP3 H142920 1.690 11.230 4.159 0.5199 1.1075 0.5570 24007TIP3 H242921 1.651 11.198 4.302 -1.4684 0.0832 -0.1723 24008TIP3 OH242922 9.938 6.657 1.156 -0.1818 0.3998 -0.2516 24008TIP3 H142923 10.030 6.668 1.180 -0.0218 0.2263 -0.7704 24008TIP3 H242924 9.940 6.601 1.079 -0.7365 0.2354 -0.1511 24009TIP3 OH242925 1.295 2.741 14.120 0.2297 0.0217 0.2743 24009TIP3 H142926 1.365 2.729 14.184 -0.0462 -1.3243 0.3606 24009TIP3 H242927 1.238 2.666 14.133 -0.7370 0.6171 -0.4246 24010TIP3 OH242928 0.791 9.568 15.259 0.0012 -0.4930 0.0995 24010TIP3 H142929 0.802 9.488 15.311 0.8593 -0.6900 -0.3646 24010TIP3 H242930 0.786 9.638 15.323 2.2914 -0.5884 0.4682 24011TIP3 OH242931 4.694 1.010 14.534 0.7503 0.5088 0.3116 24011TIP3 H142932 4.645 0.974 14.607 0.8689 -3.0139 -1.1522 24011TIP3 H242933 4.639 0.995 14.458 2.4586 0.0087 -0.8752 24012TIP3 OH242934 11.950 3.486 4.838 0.4163 0.0786 0.0239 24012TIP3 H142935 11.890 3.466 4.766 2.1135 0.2903 -1.5267 24012TIP3 H242936 12.016 3.417 4.833 0.2534 -0.2307 1.7710 24013TIP3 OH242937 10.760 3.256 11.834 -0.0200 0.2363 0.1267 24013TIP3 H142938 10.708 3.243 11.755 0.2494 1.2222 -0.2368 24013TIP3 H242939 10.733 3.342 11.866 0.4758 0.2101 0.6371 24014TIP3 OH242940 10.646 2.583 0.061 -0.3157 -0.2725 -0.4588 24014TIP3 H142941 10.625 2.511 0.120 1.9991 -0.0538 0.7500 24014TIP3 H242942 10.665 2.657 0.119 1.7554 0.0327 -1.4373 24015TIP3 OH242943 3.380 6.907 1.818 -0.1442 0.5229 0.4011 24015TIP3 H142944 3.445 6.940 1.756 -0.5049 0.9637 0.2511 24015TIP3 H242945 3.431 6.859 1.884 0.1526 -1.3442 -1.0758 24016TIP3 OH242946 3.157 5.811 1.245 -0.4285 0.4858 1.4005 24016TIP3 H142947 3.061 5.814 1.241 -0.3991 -0.0504 -1.6078 24016TIP3 H242948 3.185 5.894 1.206 0.3163 -0.0516 0.7748 24017TIP3 OH242949 7.422 9.100 3.673 0.5696 -0.1398 -0.4261 24017TIP3 H142950 7.407 9.027 3.733 0.4769 0.5352 0.3833 24017TIP3 H242951 7.507 9.134 3.698 0.4942 0.1996 -0.6324 24018TIP3 OH242952 11.662 10.120 10.670 -0.7991 -0.1120 0.5701 24018TIP3 H142953 11.680 10.204 10.713 -1.7501 0.7847 -0.7034 24018TIP3 H242954 11.617 10.144 10.589 -0.7669 -1.8490 0.0023 24019TIP3 OH242955 3.214 2.004 10.280 0.2514 0.1168 0.0678 24019TIP3 H142956 3.292 2.059 10.271 0.2762 -0.0371 -0.6981 24019TIP3 H242957 3.162 2.022 10.201 0.5662 -1.4332 -0.5256 24020TIP3 OH242958 0.030 4.729 9.778 0.1120 0.2656 0.6007 24020TIP3 H142959 0.096 4.753 9.843 2.1945 0.2704 -1.4038 24020TIP3 H242960 0.061 4.645 9.743 0.0592 1.1116 -1.6165 24021TIP3 OH242961 8.679 11.772 14.796 0.0897 -0.1985 -0.6424 24021TIP3 H142962 8.756 11.810 14.753 0.7093 -0.0589 0.5422 24021TIP3 H242963 8.715 11.712 14.862 -0.8541 -1.7449 -1.4770 24022TIP3 OH242964 11.637 7.475 11.055 0.6115 0.2472 0.4617 24022TIP3 H142965 11.694 7.543 11.091 1.6952 -0.7989 0.7682 24022TIP3 H242966 11.550 7.515 11.054 1.3951 2.0560 -0.4427 24023TIP3 OH242967 10.703 3.559 5.169 -0.6972 -0.1932 0.5662 24023TIP3 H142968 10.624 3.542 5.221 -0.3844 -0.7976 0.8468 24023TIP3 H242969 10.775 3.545 5.229 -0.3810 1.0219 0.4904 24024TIP3 OH242970 8.721 9.476 13.661 0.2076 0.3398 -0.2822 24024TIP3 H142971 8.686 9.429 13.737 -1.0967 -0.8633 -1.5661 24024TIP3 H242972 8.758 9.408 13.606 0.8238 1.1622 -0.8987 24025TIP3 OH242973 8.878 7.462 1.038 0.1504 -0.4172 0.3547 24025TIP3 H142974 8.908 7.475 1.128 2.0336 0.9225 -0.3879 24025TIP3 H242975 8.926 7.385 1.007 -0.9977 -1.2831 0.6714 24026TIP3 OH242976 1.717 10.635 10.761 -0.2930 0.1302 -0.5378 24026TIP3 H142977 1.714 10.626 10.666 0.6045 0.3327 -0.5982 24026TIP3 H242978 1.803 10.675 10.778 -1.1851 1.8567 0.2188 24027TIP3 OH242979 9.264 4.160 15.452 0.3535 0.2010 0.4749 24027TIP3 H142980 9.290 4.121 0.074 -0.6001 0.0689 0.7306 24027TIP3 H242981 9.298 4.101 15.385 0.0164 -0.3846 0.8161 24028TIP3 OH242982 9.674 0.701 4.959 0.1138 0.3669 0.0826 24028TIP3 H142983 9.604 0.684 4.897 1.7150 0.2393 -1.7892 24028TIP3 H242984 9.629 0.718 5.042 -2.0108 -2.1059 -0.4440 24029TIP3 OH242985 8.827 11.604 5.484 0.5654 -0.5271 -0.1860 24029TIP3 H142986 8.740 11.584 5.519 -0.7230 0.4586 -2.5717 24029TIP3 H242987 8.888 11.570 5.549 -1.6041 -0.4042 2.0411 24030TIP3 OH242988 7.437 8.885 12.000 -0.1261 -0.0432 0.0570 24030TIP3 H142989 7.399 8.808 11.958 -1.3291 0.0746 0.8652 24030TIP3 H242990 7.379 8.957 11.974 1.4968 0.7760 -1.4264 24031TIP3 OH242991 9.353 2.603 3.723 0.3074 -0.4008 0.5798 24031TIP3 H142992 9.340 2.508 3.714 -0.8308 -0.4184 2.1307 24031TIP3 H242993 9.367 2.633 3.633 -1.9344 -1.6916 -0.2924 24032TIP3 OH242994 3.843 8.980 4.347 -0.2346 -0.3980 0.2627 24032TIP3 H142995 3.818 8.889 4.333 -0.4695 -0.0237 -2.2790 24032TIP3 H242996 3.869 8.984 4.439 -0.9681 -2.8280 0.6505 24033TIP3 OH242997 10.555 3.551 2.406 0.1797 0.2795 0.1943 24033TIP3 H142998 10.607 3.502 2.343 -0.2991 0.0603 -0.0363 24033TIP3 H242999 10.515 3.485 2.462 -1.4291 0.2977 -0.8562 24034TIP3 OH243000 7.971 9.291 14.713 -0.6673 -0.0243 -0.2370 24034TIP3 H143001 8.023 9.224 14.758 0.8874 0.2342 -1.5611 24034TIP3 H243002 7.980 9.369 14.768 -1.7986 -0.6103 0.8639 24035TIP3 OH243003 0.105 6.756 13.743 0.5217 0.6936 0.0839 24035TIP3 H143004 0.187 6.737 13.697 0.0885 -1.5637 0.1420 24035TIP3 H243005 0.124 6.736 13.835 -0.0691 0.1957 0.1035 24036TIP3 OH243006 6.300 3.142 13.221 -0.2226 -0.9288 0.0277 24036TIP3 H143007 6.275 3.168 13.133 -0.7380 -1.1288 0.1137 24036TIP3 H243008 6.393 3.118 13.213 0.0877 0.2981 -0.1778 24037TIP3 OH243009 8.759 7.815 13.138 -0.0057 0.5968 0.5324 24037TIP3 H143010 8.841 7.780 13.103 -1.2264 -0.7708 -1.2141 24037TIP3 H243011 8.708 7.737 13.159 -1.4369 1.3703 0.0618 24038TIP3 OH243012 8.305 8.872 11.186 -1.0327 -0.1172 -0.3957 24038TIP3 H143013 8.233 8.835 11.238 -1.3174 0.3657 -0.4364 24038TIP3 H243014 8.283 8.965 11.178 -0.6544 -0.0606 -0.8258 24039TIP3 OH243015 2.739 3.768 10.241 0.5783 -0.4497 -0.1141 24039TIP3 H143016 2.793 3.698 10.205 -0.3253 -0.7737 -0.8732 24039TIP3 H243017 2.651 3.731 10.245 0.4135 0.0177 1.2370 24040TIP3 OH243018 1.769 8.276 12.417 -0.3874 -0.0484 0.6848 24040TIP3 H143019 1.715 8.334 12.471 -1.0693 -0.4302 0.4218 24040TIP3 H243020 1.778 8.322 12.334 0.5460 0.4758 1.0637 24041TIP3 OH243021 9.019 3.081 0.248 0.5564 0.3707 -0.4124 24041TIP3 H143022 9.052 2.992 0.261 2.0659 0.9718 0.1440 24041TIP3 H243023 9.032 3.099 0.155 -3.0010 -1.1692 -1.3557 24042TIP3 OH243024 4.772 10.036 12.069 -0.6693 -0.5540 0.6271 24042TIP3 H143025 4.708 10.052 12.000 -0.2987 -1.2569 0.1045 24042TIP3 H243026 4.847 10.090 12.044 -0.3408 -1.1921 0.1800 24043TIP3 OH243027 10.879 9.865 1.251 0.1441 0.0742 -0.0565 24043TIP3 H143028 10.954 9.911 1.214 1.2355 -1.7513 -0.2302 24043TIP3 H243029 10.806 9.927 1.243 0.8381 0.6256 -3.1038 24044TIP3 OH243030 4.408 0.862 13.499 0.0085 0.1570 -0.4615 24044TIP3 H143031 4.385 0.829 13.412 -0.2808 0.2951 -0.4357 24044TIP3 H243032 4.336 0.920 13.523 0.4930 0.7883 -0.4912 24045TIP3 OH243033 4.615 7.768 14.115 -0.1472 0.2420 0.0415 24045TIP3 H143034 4.616 7.860 14.141 0.4467 0.5533 -1.0398 24045TIP3 H243035 4.546 7.729 14.169 -0.3562 1.3017 0.5656 24046TIP3 OH243036 5.310 1.964 14.398 0.0145 -0.7069 0.4173 24046TIP3 H143037 5.326 1.961 14.303 -1.3572 0.4769 0.1111 24046TIP3 H243038 5.273 1.878 14.418 0.4007 -1.0028 -0.0895 24047TIP3 OH243039 8.492 10.797 3.409 -0.2164 0.0416 -0.8388 24047TIP3 H143040 8.443 10.876 3.388 -0.6727 0.0167 0.0990 24047TIP3 H243041 8.441 10.754 3.477 1.0862 0.0024 0.1538 24048TIP3 OH243042 4.526 3.798 2.945 -0.2652 0.3674 0.5976 24048TIP3 H143043 4.538 3.771 2.855 0.3333 2.4029 0.0078 24048TIP3 H243044 4.567 3.885 2.950 -1.4744 0.8962 2.4691 24049TIP3 OH243045 11.546 9.815 12.609 0.3181 0.3231 -0.6673 24049TIP3 H143046 11.588 9.792 12.526 0.4101 0.8944 -0.7877 24049TIP3 H243047 11.465 9.764 12.611 0.1379 0.5721 -1.2786 24050TIP3 OH243048 8.813 0.607 5.001 -0.3479 0.0366 -0.0215 24050TIP3 H143049 8.732 0.655 4.985 1.4371 2.8437 -1.6145 24050TIP3 H243050 8.825 0.613 5.096 -1.5010 0.4792 0.1190 24051TIP3 OH243051 1.347 0.530 1.933 0.3306 0.2623 0.0897 24051TIP3 H143052 1.329 0.619 1.965 -0.3283 -0.5327 2.0602 24051TIP3 H243053 1.314 0.472 2.002 2.5426 -1.4925 -0.1973 24052TIP3 OH243054 6.971 8.062 13.031 -0.0467 -0.5428 -0.0228 24052TIP3 H143055 6.977 8.080 12.938 0.9928 -0.2482 0.0910 24052TIP3 H243056 7.009 7.974 13.041 2.5247 0.5229 0.4429 24053TIP3 OH243057 0.203 7.991 1.005 -0.3967 -0.2883 0.4413 24053TIP3 H143058 0.277 7.946 1.044 0.1673 -0.2796 -0.5911 24053TIP3 H243059 0.179 8.059 1.069 -1.4451 -2.1681 2.1585 24054TIP3 OH243060 7.900 4.036 0.333 0.0450 0.0202 -0.0066 24054TIP3 H143061 7.918 3.953 0.377 2.3900 0.3384 -0.2471 24054TIP3 H243062 7.817 4.021 0.287 -0.3178 -1.6918 1.1200 24055TIP3 OH243063 9.666 8.854 1.118 -0.3076 -0.1326 -0.4334 24055TIP3 H143064 9.650 8.849 1.024 -0.0701 0.4736 -0.5132 24055TIP3 H243065 9.582 8.830 1.158 -1.0322 1.5302 -0.8378 24056TIP3 OH243066 0.104 3.209 6.132 0.5627 0.1685 0.4927 24056TIP3 H143067 0.054 3.172 6.059 0.7069 1.8022 -0.4953 24056TIP3 H243068 0.126 3.134 6.187 -1.2696 -0.8524 -0.0846 24057TIP3 OH243069 9.384 3.352 4.408 -1.1810 -0.1656 -0.5771 24057TIP3 H143070 9.425 3.290 4.348 1.0688 0.6725 -0.0197 24057TIP3 H243071 9.430 3.338 4.491 -0.6537 2.1582 -0.4102 24058TIP3 OH243072 4.743 2.442 3.509 -0.4163 0.0053 0.3216 24058TIP3 H143073 4.727 2.352 3.538 1.0852 0.2706 2.1843 24058TIP3 H243074 4.838 2.454 3.517 -0.0052 0.6525 -3.4685 24059TIP3 OH243075 6.831 8.745 12.021 0.2863 -0.1603 0.6298 24059TIP3 H143076 6.893 8.800 11.974 1.3387 -1.2031 0.7473 24059TIP3 H243077 6.791 8.691 11.952 -0.4830 0.4774 0.5598 24060TIP3 OH243078 2.598 12.069 10.116 0.8105 -0.7392 0.2134 24060TIP3 H143079 2.597 0.017 10.052 -1.2411 -0.2705 0.6963 24060TIP3 H243080 2.618 12.113 10.199 -1.0911 -0.5743 0.6199 24061TIP3 OH243081 7.583 3.357 0.501 0.1420 -0.3619 -0.3638 24061TIP3 H143082 7.557 3.267 0.479 0.9660 -0.2529 -1.9254 24061TIP3 H243083 7.665 3.346 0.550 -0.8522 -0.5251 1.3512 24062TIP3 OH243084 6.296 8.368 0.493 -0.2066 0.0995 0.1602 24062TIP3 H143085 6.241 8.291 0.508 1.7508 -1.1983 1.2853 24062TIP3 H243086 6.308 8.405 0.580 0.1941 0.6999 -0.1496 24063TIP3 OH243087 0.390 10.548 0.382 0.1931 0.1972 -0.2714 24063TIP3 H143088 0.467 10.580 0.336 -0.2303 -0.7564 -1.7139 24063TIP3 H243089 0.333 10.515 0.313 -1.3158 0.4560 0.8059 24064TIP3 OH243090 0.633 6.632 15.235 -0.2216 0.7818 -0.0006 24064TIP3 H143091 0.549 6.624 15.281 -0.0785 -1.2083 -0.0085 24064TIP3 H243092 0.635 6.558 15.175 1.7177 0.5162 0.3066 24065TIP3 OH243093 11.478 11.487 13.462 0.3397 0.0846 0.5697 24065TIP3 H143094 11.532 11.521 13.390 -2.9001 1.8892 -1.2749 24065TIP3 H243095 11.445 11.403 13.428 -3.6634 2.2906 -1.7637 24066TIP3 OH243096 5.690 5.645 11.518 0.0387 -0.0597 -0.2751 24066TIP3 H143097 5.724 5.719 11.468 0.5185 -0.4892 -0.5985 24066TIP3 H243098 5.761 5.620 11.577 -0.8040 0.9560 1.2398 24067TIP3 OH243099 0.561 7.990 4.830 -0.0003 -0.5006 0.1308 24067TIP3 H143100 0.567 7.969 4.923 -0.3620 0.0948 0.2959 24067TIP3 H243101 0.651 7.986 4.798 0.1502 -0.5077 0.5523 24068TIP3 OH243102 5.989 9.452 0.818 -0.1972 -0.1020 -0.1914 24068TIP3 H143103 6.018 9.361 0.828 -0.2033 -0.4266 -2.5363 24068TIP3 H243104 6.047 9.502 0.876 0.5885 -1.4614 0.2522 24069TIP3 OH243105 5.889 6.150 13.998 -0.2277 0.8078 0.3842 24069TIP3 H143106 5.904 6.170 13.905 -2.2630 0.6370 -0.0266 24069TIP3 H243107 5.862 6.058 13.999 -0.2982 0.8300 1.1376 24070TIP3 OH243108 5.040 2.411 3.252 0.1345 0.0192 -0.1046 24070TIP3 H143109 5.121 2.364 3.230 0.1077 0.0646 -0.2965 24070TIP3 H243110 5.068 2.501 3.266 0.1017 0.0545 -0.2677 24071TIP3 OH243111 4.095 7.678 2.683 -0.3123 -0.1811 0.1791 24071TIP3 H143112 4.053 7.601 2.644 -1.4488 0.3631 0.2705 24071TIP3 H243113 4.069 7.675 2.775 -1.3782 0.9227 -0.0509 24072TIP3 OH243114 11.319 2.109 10.891 -0.0280 -0.6424 0.2986 24072TIP3 H143115 11.357 2.120 10.804 1.6385 0.8117 1.1568 24072TIP3 H243116 11.372 2.041 10.933 -0.1583 -0.5970 0.5404 24073TIP3 OH243117 11.183 1.207 0.999 0.0452 -0.1499 -0.0090 24073TIP3 H143118 11.195 1.175 0.910 -0.6940 -1.0388 0.1949 24073TIP3 H243119 11.268 1.244 1.024 0.5530 -0.8328 -0.7043 24074TIP3 OH243120 3.458 2.987 1.473 0.4915 -0.0804 0.0710 24074TIP3 H143121 3.535 3.039 1.448 -1.3888 1.7033 -2.6323 24074TIP3 H243122 3.402 3.048 1.519 -0.4704 -0.5431 -0.4532 24075TIP3 OH243123 4.057 5.880 11.995 0.6113 -0.0548 -0.3117 24075TIP3 H143124 4.019 5.967 12.004 0.2103 -0.1069 -1.3895 24075TIP3 H243125 4.097 5.880 11.907 -0.4687 -1.3549 -0.8325 24076TIP3 OH243126 0.280 7.875 11.758 0.7927 0.3798 0.1518 24076TIP3 H143127 0.201 7.895 11.808 2.5081 -0.1338 3.3214 24076TIP3 H243128 0.267 7.784 11.730 0.7714 -0.1986 1.8920 24077TIP3 OH243129 5.573 0.665 14.709 -0.5358 -0.1029 0.2182 24077TIP3 H143130 5.603 0.719 14.782 0.5371 -0.9887 0.4618 24077TIP3 H243131 5.531 0.590 14.751 0.5823 -0.8969 -0.0298 24078TIP3 OH243132 8.304 3.520 2.290 -0.0885 0.6310 -0.4497 24078TIP3 H143133 8.215 3.540 2.320 -0.4034 -1.2781 0.0038 24078TIP3 H243134 8.292 3.451 2.224 1.0812 -0.1704 0.1406 24079TIP3 OH243135 2.599 11.298 4.805 0.0296 0.1742 0.1567 24079TIP3 H143136 2.534 11.358 4.768 0.2527 -0.5588 -1.5339 24079TIP3 H243137 2.673 11.355 4.828 0.1744 0.6201 -1.2732 24080TIP3 OH243138 8.750 2.058 1.027 0.2485 -0.1559 -0.3389 24080TIP3 H143139 8.676 2.026 0.975 0.5976 3.0619 -3.1885 24080TIP3 H243140 8.710 2.116 1.092 0.0550 -1.1609 0.4440 24081TIP3 OH243141 2.130 11.220 5.544 -0.5704 -0.3798 0.5339 24081TIP3 H143142 2.074 11.154 5.584 -0.6584 -0.3728 0.4251 24081TIP3 H243143 2.215 11.210 5.586 -1.0792 0.7068 1.8986 24082TIP3 OH243144 8.659 9.944 0.016 0.5075 0.4592 -0.3599 24082TIP3 H143145 8.651 10.039 0.009 1.3110 0.3959 -3.0931 24082TIP3 H243146 8.596 9.909 15.413 -0.1669 -0.9091 0.9740 24083TIP3 OH243147 1.502 7.437 2.515 0.0075 0.1178 -0.4267 24083TIP3 H143148 1.572 7.398 2.463 1.5746 0.3831 1.3699 24083TIP3 H243149 1.488 7.376 2.587 0.3185 1.3273 0.7128 24084TIP3 OH243150 8.359 5.645 0.102 -0.1964 0.2763 -0.1262 24084TIP3 H143151 8.342 5.551 0.108 -0.7206 0.3334 -0.6492 24084TIP3 H243152 8.416 5.664 0.176 1.8726 -0.9000 -1.3107 24085TIP3 OH243153 1.834 10.761 1.996 0.6220 -0.0946 0.0092 24085TIP3 H143154 1.910 10.816 2.014 0.1903 0.0911 1.3130 24085TIP3 H243155 1.840 10.689 2.058 -0.3815 0.0348 0.2729 24086TIP3 OH243156 5.988 10.498 0.804 -0.1709 0.1757 0.5673 24086TIP3 H143157 6.019 10.543 0.883 -1.4397 0.8349 0.7100 24086TIP3 H243158 6.040 10.537 0.733 1.1534 -0.6029 1.0873 24087TIP3 OH243159 3.521 6.747 15.332 0.1119 -0.0895 0.1795 24087TIP3 H143160 3.471 6.759 15.413 2.5228 0.6144 1.6615 24087TIP3 H243161 3.519 6.653 15.316 -1.3211 -0.1171 0.4010 24088TIP3 OH243162 1.976 3.168 2.848 -0.1224 0.0183 0.3579 24088TIP3 H143163 2.005 3.237 2.789 0.1824 -0.3917 0.0185 24088TIP3 H243164 1.882 3.160 2.832 -0.5818 1.7331 1.8591 24089TIP3 OH243165 6.064 0.633 13.290 0.5856 -0.4274 0.4757 24089TIP3 H143166 6.088 0.725 13.289 1.5813 -0.6704 -0.8630 24089TIP3 H243167 5.992 0.626 13.227 -0.6259 -0.3103 1.8043 24090TIP3 OH243168 10.002 12.032 13.952 -0.2668 0.0308 0.8121 24090TIP3 H143169 10.002 12.054 13.858 0.7729 0.4381 0.8934 24090TIP3 H243170 10.078 11.975 13.963 -0.1651 0.2887 1.4818 24091TIP3 OH243171 10.773 4.748 13.250 0.0984 0.2185 0.8130 24091TIP3 H143172 10.728 4.666 13.270 0.3183 -0.0001 0.4310 24091TIP3 H243173 10.837 4.757 13.320 -1.5499 1.3292 2.2459 24092TIP3 OH243174 8.003 6.569 12.650 -0.3599 0.3061 -0.2147 24092TIP3 H143175 7.954 6.555 12.570 0.6064 0.5819 -0.8685 24092TIP3 H243176 7.967 6.505 12.712 -1.6819 0.6558 -0.5911 24093TIP3 OH243177 1.785 0.262 14.041 0.1458 0.0590 1.1408 24093TIP3 H143178 1.770 0.324 14.113 -0.5346 2.0466 -0.6189 24093TIP3 H243179 1.772 0.314 13.962 0.2519 -2.2059 -0.4429 24094TIP3 OH243180 0.518 8.081 4.386 0.0419 -0.2249 -0.3950 24094TIP3 H143181 0.503 7.996 4.429 -0.1375 -0.4416 -0.8746 24094TIP3 H243182 0.525 8.143 4.457 0.9268 -0.7575 0.0033 24095TIP3 OH243183 6.400 11.780 14.632 -0.7499 0.4292 -0.1496 24095TIP3 H143184 6.459 11.750 14.563 0.7530 2.7079 0.0388 24095TIP3 H243185 6.436 11.743 14.712 -0.6670 0.3330 -0.2309 24096TIP3 OH243186 7.888 0.144 1.581 0.0781 0.2469 -0.2584 24096TIP3 H143187 7.877 0.121 1.489 0.1412 0.4727 -0.3235 24096TIP3 H243188 7.978 0.174 1.588 -0.3299 1.5922 -0.4292 24097TIP3 OH243189 5.496 11.083 0.107 -1.0220 -0.4291 -0.5147 24097TIP3 H143190 5.427 11.105 0.045 -1.1980 -2.3873 -1.0827 24097TIP3 H243191 5.522 10.994 0.084 -1.4207 -1.4564 2.4882 24098TIP3 OH243192 10.539 2.335 3.887 0.4623 -0.2354 0.4242 24098TIP3 H143193 10.583 2.373 3.963 -0.6229 0.4071 0.7536 24098TIP3 H243194 10.604 2.339 3.817 0.6850 1.3856 0.6959 24099TIP3 OH243195 7.635 0.756 0.232 -0.4019 0.7506 0.2855 24099TIP3 H143196 7.692 0.802 0.294 0.4832 1.3395 -0.9203 24099TIP3 H243197 7.632 0.812 0.155 -0.0535 -0.7526 -0.8815 24100TIP3 OH243198 6.179 1.446 12.281 -0.2232 0.5652 -0.0185 24100TIP3 H143199 6.162 1.368 12.334 -0.0739 0.2369 -0.4472 24100TIP3 H243200 6.104 1.503 12.298 -1.2147 -0.3933 -1.0245 24101TIP3 OH243201 11.553 5.513 1.642 -1.2241 -0.7223 0.8678 24101TIP3 H143202 11.641 5.491 1.612 -1.1222 -0.9275 1.3129 24101TIP3 H243203 11.507 5.543 1.563 -0.7063 -0.4493 0.6705 24102TIP3 OH243204 2.895 3.607 1.439 0.2536 -0.3055 -0.2851 24102TIP3 H143205 2.908 3.580 1.530 -0.2802 1.1728 0.2658 24102TIP3 H243206 2.957 3.679 1.427 0.3031 -0.4798 -1.0923 24103TIP3 OH243207 3.817 0.146 0.166 0.0943 -0.0633 -0.2431 24103TIP3 H143208 3.799 0.237 0.190 0.3915 0.9598 -3.3849 24103TIP3 H243209 3.742 0.097 0.200 -0.9627 1.6478 0.0003 24104TIP3 OH243210 4.648 4.989 1.469 -0.4815 0.0071 -0.7696 24104TIP3 H143211 4.633 4.919 1.533 -0.6397 1.5354 0.9560 24104TIP3 H243212 4.564 5.036 1.467 1.0252 3.2780 2.1933 24105TIP3 OH243213 10.841 6.084 9.799 0.3270 0.7940 0.0888 24105TIP3 H143214 10.843 6.013 9.863 -0.9404 0.9052 0.2815 24105TIP3 H243215 10.754 6.078 9.760 0.7796 1.2698 -1.0141 24106TIP3 OH243216 1.643 5.174 3.494 0.2560 -0.9570 0.1034 24106TIP3 H143217 1.686 5.218 3.568 -0.4781 -0.6926 0.3867 24106TIP3 H243218 1.602 5.245 3.445 1.8111 -0.9841 -1.3091 24107TIP3 OH243219 6.778 11.945 3.321 -0.6509 -0.3238 0.8869 24107TIP3 H143220 6.848 12.010 3.313 -1.0508 0.1362 1.0507 24107TIP3 H243221 6.786 11.912 3.410 0.4282 -1.5327 0.3720 24108TIP3 OH243222 4.962 5.971 14.847 -0.0022 -0.7774 1.0102 24108TIP3 H143223 4.960 5.920 14.927 -2.4825 -0.8579 0.9643 24108TIP3 H243224 4.915 5.917 14.783 0.7454 -0.1199 -0.1211 24109TIP3 OH243225 9.610 9.452 4.007 -0.3431 0.4010 0.2727 24109TIP3 H143226 9.566 9.488 3.930 1.4879 -0.3003 -1.1980 24109TIP3 H243227 9.688 9.409 3.972 2.6712 3.2187 2.7633 24110TIP3 OH243228 2.538 3.422 13.450 0.4032 -0.6304 -0.3343 24110TIP3 H143229 2.584 3.372 13.382 1.7533 1.4659 -1.0702 24110TIP3 H243230 2.608 3.460 13.503 -0.5829 -0.1303 0.6474 24111TIP3 OH243231 2.018 7.179 11.472 -0.5640 -0.4949 -0.1851 24111TIP3 H143232 2.050 7.131 11.549 1.7293 -0.0196 -0.7796 24111TIP3 H243233 2.031 7.118 11.399 -1.9546 -0.6245 -0.3621 24112TIP3 OH243234 12.017 2.047 8.903 -0.0313 -0.2490 0.0425 24112TIP3 H143235 12.081 2.107 8.865 -0.4555 0.1345 -0.0731 24112TIP3 H243236 12.044 2.039 8.995 -1.1717 1.8014 0.6169 24113TIP3 OH243237 10.866 7.156 10.342 -0.4596 0.2138 0.5792 24113TIP3 H143238 10.903 7.078 10.383 -2.5071 -1.1820 -0.1053 24113TIP3 H243239 10.911 7.163 10.258 -0.8963 -0.7856 0.2531 24114TIP3 OH243240 2.751 9.518 13.714 -0.0805 0.2765 -0.2251 24114TIP3 H143241 2.778 9.592 13.659 -0.4794 -0.4957 -1.5019 24114TIP3 H243242 2.681 9.554 13.768 -1.6051 0.4233 -2.1563 24115TIP3 OH243243 10.779 11.148 0.033 0.0434 -0.0303 -0.1985 24115TIP3 H143244 10.696 11.194 0.022 -0.6416 -0.9997 0.7139 24115TIP3 H243245 10.825 11.197 0.102 -0.5647 -0.5227 0.5757 24116TIP3 OH243246 1.578 0.370 1.460 -0.0246 0.4103 -0.2067 24116TIP3 H143247 1.570 0.385 1.555 2.7883 1.0439 0.0131 24116TIP3 H243248 1.626 0.288 1.453 0.5917 0.8383 -1.0621 24117TIP3 OH243249 8.287 4.082 11.800 0.0578 0.0851 0.4628 24117TIP3 H143250 8.272 4.176 11.801 0.5647 0.1709 -0.0164 24117TIP3 H243251 8.317 4.062 11.889 -3.3171 -0.1889 1.7058 24118TIP3 OH243252 7.855 0.801 10.463 0.2840 -0.0671 -0.1667 24118TIP3 H143253 7.885 0.843 10.543 1.3650 0.4819 -0.8349 24118TIP3 H243254 7.803 0.727 10.492 -0.8505 1.1559 1.0434 24119TIP3 OH243255 6.453 3.812 10.382 -0.0010 -0.3935 0.2573 24119TIP3 H143256 6.379 3.753 10.401 0.0667 -1.3239 -1.9774 24119TIP3 H243257 6.519 3.790 10.447 -0.6178 -1.6404 0.4979 24120TIP3 OH243258 8.259 4.817 0.497 0.1641 0.1234 0.2022 24120TIP3 H143259 8.279 4.904 0.460 1.1377 -0.4666 -0.7152 24120TIP3 H243260 8.180 4.831 0.549 0.5644 1.6633 0.4510 24121TIP3 OH243261 8.116 2.293 8.836 0.0447 -0.6123 -0.4927 24121TIP3 H143262 8.072 2.218 8.796 1.3093 -0.8663 -1.4764 24121TIP3 H243263 8.047 2.359 8.846 -0.2466 -0.2089 -3.9619 24122TIP3 OH243264 4.989 1.658 11.287 0.1982 -0.4031 0.6611 24122TIP3 H143265 4.918 1.594 11.284 -0.9832 0.8861 -1.2214 24122TIP3 H243266 4.946 1.740 11.309 1.5107 0.0056 1.8471 24123TIP3 OH243267 9.805 2.307 1.597 0.1089 0.1356 -0.2937 24123TIP3 H143268 9.745 2.235 1.616 -0.4252 0.7652 0.5293 24123TIP3 H243269 9.761 2.359 1.530 -1.3522 1.7778 1.7849 24124TIP3 OH243270 9.064 2.131 2.812 -0.3278 0.2941 0.2696 24124TIP3 H143271 9.014 2.063 2.767 0.0626 1.2370 -1.7072 24124TIP3 H243272 9.155 2.106 2.799 -0.2154 0.0146 1.5142 24125TIP3 OH243273 3.672 9.846 0.739 -0.1848 0.0248 0.9752 24125TIP3 H143274 3.668 9.941 0.755 -0.3234 -0.0255 1.2387 24125TIP3 H243275 3.582 9.816 0.751 -0.0696 -0.2022 1.2767 24126TIP3 OH243276 10.857 1.037 12.148 0.3510 0.5843 0.4671 24126TIP3 H143277 10.762 1.040 12.160 0.2024 0.1420 -0.4668 24126TIP3 H243278 10.888 0.979 12.218 -0.1457 0.1985 0.3721 24127TIP3 OH243279 6.430 7.407 3.109 -0.5442 -0.2849 -0.0594 24127TIP3 H143280 6.517 7.445 3.124 0.1421 -0.4389 -2.9942 24127TIP3 H243281 6.370 7.482 3.113 0.0366 0.2005 -0.2407 24128TIP3 OH243282 5.774 7.236 0.225 -0.1261 -0.1874 -0.1084 24128TIP3 H143283 5.821 7.297 0.170 0.7965 -0.2774 0.5593 24128TIP3 H243284 5.759 7.160 0.169 -1.2287 0.5967 -0.9239 24129TIP3 OH243285 3.842 1.489 11.235 0.3301 -0.0993 0.2416 24129TIP3 H143286 3.850 1.450 11.148 0.4019 -0.1696 0.2799 24129TIP3 H243287 3.753 1.467 11.263 0.2560 0.0468 0.1274 24130TIP3 OH243288 7.398 7.507 12.201 0.1175 0.5702 -0.0436 24130TIP3 H143289 7.355 7.544 12.124 0.9800 2.3974 0.2836 24130TIP3 H243290 7.340 7.530 12.274 -0.6101 -1.0031 -0.0995 24131TIP3 OH243291 1.123 3.954 4.774 0.4701 -0.0637 0.0085 24131TIP3 H143292 1.076 3.957 4.858 0.0657 -0.6827 -0.1873 24131TIP3 H243293 1.138 4.046 4.752 1.4181 0.1096 1.2103 24132TIP3 OH243294 7.335 10.454 1.894 -0.1890 0.5460 -0.3722 24132TIP3 H143295 7.309 10.365 1.871 0.9402 0.0745 0.1378 24132TIP3 H243296 7.292 10.470 1.978 0.3325 0.1428 -0.0236 24133TIP3 OH243297 6.728 4.738 1.256 0.0453 0.7210 0.2430 24133TIP3 H143298 6.704 4.805 1.320 -0.6925 0.7431 -0.0457 24133TIP3 H243299 6.759 4.664 1.308 -1.6186 0.2983 0.7165 24134TIP3 OH243300 5.187 6.764 14.302 0.6450 -0.2296 0.1598 24134TIP3 H143301 5.201 6.855 14.276 -0.8073 -0.0650 -0.1737 24134TIP3 H243302 5.158 6.769 14.393 0.8062 -0.3803 0.2199 24135TIP3 OH243303 11.395 6.694 4.139 -0.2900 -0.8231 0.2688 24135TIP3 H143304 11.446 6.770 4.112 0.0586 -0.3158 2.2253 24135TIP3 H243305 11.461 6.630 4.167 -0.6568 -0.5490 1.8344 24136TIP3 OH243306 3.333 7.646 13.236 0.3594 -0.0743 0.3902 24136TIP3 H143307 3.391 7.574 13.261 0.0953 -0.8554 -1.1081 24136TIP3 H243308 3.352 7.661 13.143 -0.3070 1.1081 0.4271 24137TIP3 OH243309 11.178 0.939 12.216 0.2957 0.8724 -0.0045 24137TIP3 H143310 11.265 0.898 12.219 1.0436 2.4233 1.1879 24137TIP3 H243311 11.125 0.887 12.277 0.5562 0.2829 -0.2728 24138TIP3 OH243312 11.339 5.957 2.397 -0.4442 -0.5326 0.0299 24138TIP3 H143313 11.389 6.018 2.452 -0.6417 -0.7728 0.4817 24138TIP3 H243314 11.295 5.899 2.460 -0.6436 -0.8330 -0.3849 24139TIP3 OH243315 9.102 3.168 11.027 0.2640 0.4341 -0.3351 24139TIP3 H143316 9.178 3.128 11.069 -0.2574 0.0283 0.2392 24139TIP3 H243317 9.049 3.201 11.100 -0.3335 0.2950 -0.7032 24140TIP3 OH243318 0.859 9.498 14.636 0.4716 -0.6793 -0.3174 24140TIP3 H143319 0.951 9.520 14.627 -0.0962 0.9971 -2.7988 24140TIP3 H243320 0.824 9.564 14.696 0.4701 -0.0067 -1.0539 24141TIP3 OH243321 10.913 6.679 4.847 -0.2420 0.2181 0.1459 24141TIP3 H143322 10.839 6.619 4.841 1.8733 -2.5406 -0.1492 24141TIP3 H243323 10.964 6.662 4.768 2.0852 0.0339 1.6044 24142TIP3 OH243324 4.937 7.849 10.671 -0.1142 0.0681 -0.3329 24142TIP3 H143325 5.028 7.819 10.668 -0.6101 -1.4205 -1.6937 24142TIP3 H243326 4.891 7.781 10.720 -0.5948 0.5486 -0.1139 24143TIP3 OH243327 8.326 12.093 14.152 -0.2377 -0.3446 -0.5855 24143TIP3 H143328 8.332 12.029 14.223 -2.3811 -0.5842 -0.5613 24143TIP3 H243329 8.293 12.043 14.077 0.5832 0.2202 -1.3491 24144TIP3 OH243330 3.183 5.672 15.436 -0.4533 0.1614 0.0565 24144TIP3 H143331 3.273 5.654 0.000 -0.4328 -2.1031 -1.3706 24144TIP3 H243332 3.190 5.727 15.357 -0.3408 0.2649 0.1393 24145TIP3 OH243333 11.792 7.476 1.997 -0.5080 -0.1170 0.1193 24145TIP3 H143334 11.756 7.398 1.956 -0.1163 -0.3930 0.2950 24145TIP3 H243335 11.883 7.479 1.967 -0.3181 -0.1320 0.6923 24146TIP3 OH243336 6.297 11.911 3.084 0.2133 -0.3968 0.1365 24146TIP3 H143337 6.335 11.989 3.044 0.2892 -1.8372 -2.8311 24146TIP3 H243338 6.365 11.879 3.143 0.9380 0.7031 -0.0679 24147TIP3 OH243339 8.576 10.664 0.755 -0.0946 -0.0555 0.4974 24147TIP3 H143340 8.643 10.700 0.813 1.7749 0.2669 -1.6978 24147TIP3 H243341 8.620 10.591 0.710 -1.6245 -0.6450 -0.1235 24148TIP3 OH243342 5.034 3.826 10.255 -0.0179 -0.5222 -0.5329 24148TIP3 H143343 5.092 3.867 10.190 -0.0669 -0.6614 -0.6618 24148TIP3 H243344 5.029 3.735 10.229 -0.2382 -0.5253 -0.4762 24149TIP3 OH243345 7.706 8.772 13.458 -0.4246 -0.6623 -0.2071 24149TIP3 H143346 7.797 8.783 13.487 0.0391 -1.0743 -1.4236 24149TIP3 H243347 7.696 8.837 13.388 -1.4574 0.2002 0.7114 24150TIP3 OH243348 0.869 7.337 0.490 -0.4211 0.3824 -0.2256 24150TIP3 H143349 0.853 7.416 0.439 -0.3425 -0.6337 -1.9081 24150TIP3 H243350 0.819 7.269 0.446 0.0806 -0.6657 0.7452 24151TIP3 OH243351 10.262 1.439 10.139 -0.5703 0.0725 -0.6321 24151TIP3 H143352 10.313 1.505 10.093 1.5635 -1.0431 -0.0236 24151TIP3 H243353 10.296 1.356 10.107 -1.1457 -0.7152 0.7002 24152TIP3 OH243354 2.574 3.478 11.351 0.2445 0.0697 -0.5045 24152TIP3 H143355 2.505 3.543 11.367 0.1528 -0.3063 0.8061 24152TIP3 H243356 2.568 3.458 11.258 -0.0528 1.5714 -0.8299 24153TIP3 OH243357 10.517 9.587 1.266 -0.2142 0.1493 -0.6257 24153TIP3 H143358 10.502 9.682 1.274 2.1751 0.6587 -1.4687 24153TIP3 H243359 10.591 9.569 1.323 0.1799 -0.9690 -1.4626 24154TIP3 OH243360 2.304 9.322 13.179 0.4053 -0.2720 0.3689 24154TIP3 H143361 2.337 9.294 13.264 -0.1325 -0.1739 0.6107 24154TIP3 H243362 2.211 9.302 13.181 0.5234 -0.9969 -0.4923 24155TIP3 OH243363 11.224 7.623 3.817 0.3116 -0.7616 -0.1503 24155TIP3 H143364 11.315 7.642 3.791 -0.2118 0.7179 -0.9893 24155TIP3 H243365 11.213 7.530 3.797 0.5987 -0.1989 -3.4700 24156TIP3 OH243366 11.373 3.323 0.871 -0.0050 -0.2072 0.0491 24156TIP3 H143367 11.307 3.380 0.910 -1.1829 0.1422 -2.2756 24156TIP3 H243368 11.327 3.239 0.859 0.4387 -0.4104 -0.2396 24157TIP3 OH243369 11.079 4.897 3.363 0.1789 -1.3201 0.2778 24157TIP3 H143370 11.160 4.944 3.342 -0.3945 -0.9138 -1.0911 24157TIP3 H243371 11.044 4.944 3.439 0.8350 -1.0472 0.4232 24158TIP3 OH243372 7.617 9.091 1.661 -0.2447 0.5418 0.3649 24158TIP3 H143373 7.600 8.997 1.661 -0.7713 0.6314 -0.2540 24158TIP3 H243374 7.621 9.115 1.568 2.8046 0.6214 0.4021 24159TIP3 OH243375 6.018 6.126 2.787 -0.0123 0.3936 -0.1543 24159TIP3 H143376 6.090 6.067 2.811 0.2240 0.5067 -0.5820 24159TIP3 H243377 5.977 6.149 2.871 0.6100 0.5334 0.1132 24160TIP3 OH243378 1.989 1.462 1.632 0.4029 0.4560 -0.5081 24160TIP3 H143379 2.068 1.434 1.678 -0.1107 0.1508 0.2115 24160TIP3 H243380 1.917 1.428 1.685 -0.2158 -0.0169 -1.6098 24161TIP3 OH243381 2.083 0.596 3.550 -0.4119 0.0963 -0.4430 24161TIP3 H143382 2.022 0.579 3.622 0.0770 -1.7507 -0.4020 24161TIP3 H243383 2.118 0.510 3.529 1.7792 1.0247 -0.8300 24162TIP3 OH243384 6.721 5.749 13.580 -0.2401 0.0732 0.1079 24162TIP3 H143385 6.687 5.696 13.651 2.3302 -2.2610 -0.2343 24162TIP3 H243386 6.810 5.770 13.606 -1.0386 4.3067 0.1483 24163TIP3 OH243387 11.314 8.050 0.440 -0.9059 -0.0243 0.3468 24163TIP3 H143388 11.397 8.018 0.406 -1.1914 -0.5488 0.1369 24163TIP3 H243389 11.276 7.977 0.487 -1.1538 0.2769 0.6224 24164TIP3 OH243390 5.053 10.748 15.430 -0.7623 0.1580 0.5355 24164TIP3 H143391 5.017 10.660 15.438 -2.1024 0.6986 0.8010 24164TIP3 H243392 5.016 10.796 0.044 0.7544 0.6921 0.9750 24165TIP3 OH243393 2.715 1.698 5.455 0.0222 -0.3988 -0.0575 24165TIP3 H143394 2.739 1.778 5.501 3.7809 -0.5553 -1.4487 24165TIP3 H243395 2.656 1.728 5.385 2.2759 1.4616 -1.2937 24166TIP3 OH243396 1.901 7.767 12.763 0.1349 0.2994 0.6399 24166TIP3 H143397 1.986 7.811 12.776 -0.5462 2.0619 -0.4861 24166TIP3 H243398 1.870 7.799 12.678 -0.8465 -1.7443 0.1786 24167TIP3 OH243399 6.556 0.929 4.618 0.0035 0.2561 -0.3067 24167TIP3 H143400 6.484 0.974 4.661 0.2385 0.1017 0.2496 24167TIP3 H243401 6.627 0.929 4.682 0.0593 -0.7645 -0.3499 24168TIP3 OH243402 3.250 1.585 15.297 -0.0296 0.2727 -0.3207 24168TIP3 H143403 3.216 1.673 15.282 -0.8608 0.0747 0.3534 24168TIP3 H243404 3.191 1.547 15.362 -1.0127 -1.5974 -2.2143 24169TIP3 OH243405 9.388 6.656 13.922 -0.5940 -0.1880 -0.4544 24169TIP3 H143406 9.298 6.687 13.910 -0.7231 -0.8686 -1.3101 24169TIP3 H243407 9.412 6.687 14.010 -0.8147 2.0359 -1.1189 24170TIP3 OH243408 1.385 12.036 0.299 0.5811 0.0690 -0.4084 24170TIP3 H143409 1.358 12.034 0.391 0.5844 0.2790 -0.4039 24170TIP3 H243410 1.423 12.123 0.287 0.1014 0.2334 -0.7461 24171TIP3 OH243411 0.224 5.830 13.268 -0.0332 0.2840 -0.4201 24171TIP3 H143412 0.252 5.835 13.176 -0.3064 1.4607 -0.4609 24171TIP3 H243413 0.138 5.871 13.269 -1.6244 -2.7715 -0.1934 24172TIP3 OH243414 11.764 7.867 15.297 0.3279 0.6083 -0.4214 24172TIP3 H143415 11.800 7.822 15.373 1.0130 0.5772 -0.7571 24172TIP3 H243416 11.700 7.928 15.333 0.7609 0.7036 0.1938 24173TIP3 OH243417 8.379 3.997 12.058 0.9924 -0.4318 -0.1266 24173TIP3 H143418 8.474 3.999 12.069 0.8819 -0.4597 0.8595 24173TIP3 H243419 8.351 3.917 12.102 0.3427 0.3653 0.9453 24174TIP3 OH243420 3.102 10.801 4.611 -0.2556 -0.4098 0.1169 24174TIP3 H143421 3.161 10.780 4.683 -1.2106 -1.0418 0.7339 24174TIP3 H243422 3.150 10.775 4.532 0.6938 0.0446 0.5332 24175TIP3 OH243423 3.382 9.513 13.736 -0.2153 0.4431 -0.0672 24175TIP3 H143424 3.354 9.567 13.810 0.7387 1.4206 -0.3788 24175TIP3 H243425 3.304 9.505 13.681 -0.5517 0.9254 0.3286 24176TIP3 OH243426 0.299 4.132 14.078 -0.4523 -0.7202 -0.0624 24176TIP3 H143427 0.290 4.047 14.121 5.2961 -0.3781 2.6979 24176TIP3 H243428 0.287 4.195 14.149 1.4697 0.3483 -0.6415 24177TIP3 OH243429 10.063 1.543 10.841 0.4133 -0.4573 0.6463 24177TIP3 H143430 9.973 1.555 10.870 0.4000 -4.6369 3.2126 24177TIP3 H243431 10.111 1.615 10.883 -1.5431 1.8072 -0.7013 24178TIP3 OH243432 10.907 3.996 4.779 -0.3875 -0.0074 -0.0463 24178TIP3 H143433 10.969 3.949 4.835 -1.5429 1.6112 2.7715 24178TIP3 H243434 10.953 4.075 4.752 -0.9916 0.9837 1.6935 24179TIP3 OH243435 5.169 9.692 0.916 0.5672 -0.3351 0.0650 24179TIP3 H143436 5.137 9.711 1.004 0.8880 0.1247 0.0818 24179TIP3 H243437 5.245 9.636 0.930 -0.3235 -1.6268 0.0183 24180TIP3 OH243438 9.515 4.847 14.602 -0.5117 -0.0245 -0.1288 24180TIP3 H143439 9.548 4.858 14.691 -0.9061 1.1575 -0.1130 24180TIP3 H243440 9.504 4.936 14.569 -0.5722 -0.4442 -1.2905 24181TIP3 OH243441 8.107 2.439 10.328 0.0007 0.2045 -0.6447 24181TIP3 H143442 8.153 2.509 10.282 2.1461 -1.0849 -0.5926 24181TIP3 H243443 8.135 2.446 10.419 0.0710 -0.5623 -0.5956 24182TIP3 OH243444 11.401 3.767 11.298 -0.0503 -0.1506 -0.5925 24182TIP3 H143445 11.404 3.681 11.257 -1.3466 0.1197 -1.2886 24182TIP3 H243446 11.463 3.820 11.248 -0.4734 -0.2458 -1.2217 24183TIP3 OH243447 0.786 1.279 1.412 -0.1653 -0.0395 0.0563 24183TIP3 H143448 0.740 1.334 1.476 1.6287 0.4522 0.9789 24183TIP3 H243449 0.758 1.190 1.433 -0.0747 0.1724 1.1605 24184TIP3 OH243450 7.015 5.026 11.980 -0.6095 0.4752 -0.2493 24184TIP3 H143451 6.921 5.037 11.970 -0.9861 -1.6635 0.2972 24184TIP3 H243452 7.038 4.958 11.916 0.5809 1.0269 -0.4344 24185TIP3 OH243453 4.580 8.064 11.135 0.3498 -0.1404 0.5543 24185TIP3 H143454 4.507 8.031 11.188 0.3779 1.6923 1.8159 24185TIP3 H243455 4.602 8.148 11.174 1.6925 0.3775 -1.1964 24186TIP3 OH243456 2.255 1.902 14.374 -0.1607 -0.3936 -0.3760 24186TIP3 H143457 2.180 1.955 14.347 -0.4359 -0.5160 0.1297 24186TIP3 H243458 2.322 1.919 14.308 -1.2259 -1.6423 -1.8444 24187TIP3 OH243459 4.043 10.021 2.149 0.0857 0.0455 0.2859 24187TIP3 H143460 4.117 9.976 2.189 1.1248 0.9359 -0.5563 24187TIP3 H243461 4.008 10.077 2.218 -0.3592 -1.0017 0.9311 24188TIP3 OH243462 4.265 11.485 0.738 0.1315 0.5485 -0.2739 24188TIP3 H143463 4.292 11.504 0.827 -0.9908 1.9893 -0.2228 24188TIP3 H243464 4.344 11.499 0.685 0.4126 1.1654 0.3063 24189TIP3 OH243465 3.909 9.822 13.774 0.2351 -0.1373 -0.5220 24189TIP3 H143466 3.999 9.841 13.748 0.3275 -0.0906 -0.1723 24189TIP3 H243467 3.915 9.744 13.828 -0.0209 -0.5385 -1.0668 24190TIP3 OH243468 10.118 2.088 11.858 -0.1890 0.2479 -0.0347 24190TIP3 H143469 10.213 2.083 11.871 -0.1252 0.1292 -0.5413 24190TIP3 H243470 10.081 2.050 11.938 0.2082 -0.8241 -0.3511 24191TIP3 OH243471 10.955 10.544 4.876 0.1042 -0.5436 0.1101 24191TIP3 H143472 10.885 10.608 4.887 1.0352 0.2877 1.4385 24191TIP3 H243473 10.945 10.512 4.786 -1.5862 0.0042 0.0845 24192TIP3 OH243474 5.123 8.389 11.450 -0.0062 -0.0955 -0.1383 24192TIP3 H143475 5.091 8.301 11.473 0.2539 -0.0953 0.2308 24192TIP3 H243476 5.192 8.373 11.385 -1.5477 -0.0389 -1.8730 24193TIP3 OH243477 6.114 5.669 1.019 0.5160 0.5908 -0.0365 24193TIP3 H143478 6.039 5.669 1.077 1.6677 -1.0686 1.5639 24193TIP3 H243479 6.125 5.577 0.994 0.9654 1.0567 -1.6962 24194TIP3 OH243480 10.545 5.620 11.951 -0.2228 -0.3877 0.0351 24194TIP3 H143481 10.497 5.568 11.886 -0.3896 -0.9921 0.6290 24194TIP3 H243482 10.597 5.556 11.999 -0.7013 -0.0610 1.0094 24195TIP3 OH243483 4.509 3.989 14.160 -0.3508 -0.6218 0.1141 24195TIP3 H143484 4.564 3.924 14.202 -0.3555 0.2911 1.6013 24195TIP3 H243485 4.463 4.032 14.232 -0.1398 1.2131 -0.7809 24196TIP3 OH243486 9.247 0.257 10.474 -0.3140 0.2404 0.4310 24196TIP3 H143487 9.241 0.308 10.393 0.4883 -1.5987 -0.8389 24196TIP3 H243488 9.157 0.257 10.509 -0.5632 1.4936 -0.1474 24197TIP3 OH243489 8.903 2.715 8.857 -0.1367 -0.6268 -0.6904 24197TIP3 H143490 8.828 2.769 8.829 -1.4142 -1.5079 0.8378 24197TIP3 H243491 8.867 2.627 8.865 0.6800 -0.8284 1.4304 24198TIP3 OH243492 2.347 3.489 3.472 -0.4795 -0.8772 -0.1264 24198TIP3 H143493 2.255 3.472 3.452 -0.7322 1.6158 -1.4206 24198TIP3 H243494 2.396 3.441 3.406 -0.8276 -1.9819 0.3951 24199TIP3 OH243495 7.187 1.245 3.592 -0.3443 -0.0945 -0.4418 24199TIP3 H143496 7.193 1.184 3.666 1.4618 -0.2656 -0.6835 24199TIP3 H243497 7.226 1.197 3.519 0.9059 1.2260 -0.6979 24200TIP3 OH243498 4.185 10.256 4.913 -0.0330 0.3206 -0.4968 24200TIP3 H143499 4.220 10.332 4.867 -0.9553 1.0597 0.0138 24200TIP3 H243500 4.192 10.278 5.006 -1.5486 0.3722 -0.3712 24201TIP3 OH243501 11.885 10.635 12.971 0.7075 0.4417 -0.0936 24201TIP3 H143502 11.837 10.556 12.994 1.4200 -0.1383 -0.5814 24201TIP3 H243503 11.825 10.706 12.995 0.6591 -0.1665 1.7929 24202TIP3 OH243504 4.976 7.928 13.638 -0.0242 -0.0482 -0.6289 24202TIP3 H143505 4.996 7.867 13.567 -1.5715 -2.4560 0.8735 24202TIP3 H243506 5.058 7.976 13.651 1.3555 -1.9525 -1.7612 24203TIP3 OH243507 6.285 0.362 13.995 -0.2545 0.3840 -0.4666 24203TIP3 H143508 6.257 0.320 13.914 -1.1940 -1.8589 0.9307 24203TIP3 H243509 6.376 0.335 14.007 -0.2643 0.3226 -0.5363 24204TIP3 OH243510 6.017 11.360 4.367 -0.1208 0.5052 -0.3927 24204TIP3 H143511 6.058 11.407 4.295 1.2818 0.6366 0.4505 24204TIP3 H243512 6.065 11.277 4.371 0.1572 0.7014 0.6777 24205TIP3 OH243513 7.670 0.729 9.887 0.4658 -0.4505 0.5728 24205TIP3 H143514 7.589 0.763 9.849 0.0070 -1.7633 0.3288 24205TIP3 H243515 7.703 0.666 9.823 0.7815 -1.1669 1.4007 24206TIP3 OH243516 4.050 8.181 0.504 -0.0331 -0.3156 -0.2370 24206TIP3 H143517 4.099 8.162 0.424 0.4589 -2.0027 0.4222 24206TIP3 H243518 3.960 8.152 0.484 -0.1651 0.3039 -0.5487 24207TIP3 OH243519 8.861 1.016 11.515 -0.1863 -0.0864 0.0838 24207TIP3 H143520 8.793 1.072 11.550 0.0344 1.8016 -2.2600 24207TIP3 H243521 8.814 0.949 11.464 -0.4335 -2.0448 2.6656 24208TIP3 OH243522 9.110 11.702 12.166 -0.0635 -0.1606 0.5341 24208TIP3 H143523 9.192 11.697 12.116 -0.7598 0.1428 -0.6754 24208TIP3 H243524 9.109 11.792 12.200 -0.0016 -0.0956 0.3666 24209TIP3 OH243525 2.252 7.768 14.746 -0.4788 -0.1961 0.2004 24209TIP3 H143526 2.181 7.810 14.698 -1.0382 -0.0125 1.1704 24209TIP3 H243527 2.313 7.839 14.767 0.1826 -0.4053 -0.9217 24210TIP3 OH243528 7.190 11.388 4.923 -0.1971 -0.1814 -0.1219 24210TIP3 H143529 7.105 11.367 4.885 -0.5962 -2.0103 1.5957 24210TIP3 H243530 7.172 11.406 5.015 1.1937 0.0629 0.1302 24211TIP3 OH243531 10.351 11.049 11.800 0.1927 -0.4357 0.5509 24211TIP3 H143532 10.378 11.087 11.717 -0.0176 -0.9284 0.2517 24211TIP3 H243533 10.354 11.122 11.862 -0.7625 0.1939 -0.1269 24212TIP3 OH243534 0.877 3.936 4.529 0.5697 0.6254 -0.2605 24212TIP3 H143535 0.941 3.997 4.564 0.9279 -0.6479 1.4453 24212TIP3 H243536 0.928 3.860 4.502 -0.1515 -0.3659 1.0325 24213TIP3 OH243537 7.797 9.438 2.507 -0.2601 -0.0852 0.2670 24213TIP3 H143538 7.728 9.465 2.568 -0.3164 -0.0372 0.1829 24213TIP3 H243539 7.752 9.379 2.445 -0.4596 0.7512 -0.4009 24214TIP3 OH243540 9.456 11.059 15.431 -0.1327 0.1372 0.1410 24214TIP3 H143541 9.406 11.104 15.363 0.3453 -0.2620 -0.4854 24214TIP3 H243542 9.460 10.968 15.401 -0.0981 -0.0843 0.8126 24215TIP3 OH243543 5.833 1.597 11.039 -0.5076 0.3147 0.2923 24215TIP3 H143544 5.809 1.539 10.967 -0.6323 -0.2784 0.7994 24215TIP3 H243545 5.861 1.538 11.109 -0.2975 0.8841 0.7005 24216TIP3 OH243546 8.888 10.248 0.353 -0.0989 -0.0372 0.0462 24216TIP3 H143547 8.817 10.212 0.406 -1.0322 0.8282 -0.5929 24216TIP3 H243548 8.918 10.174 0.299 -0.3003 -0.4815 0.5341 24217TIP3 OH243549 8.402 11.710 1.573 0.2125 0.0172 0.1750 24217TIP3 H143550 8.387 11.624 1.613 1.4274 -1.4758 -2.3661 24217TIP3 H243551 8.467 11.751 1.630 0.4073 -1.1794 0.8559 24218TIP3 OH243552 4.785 8.453 12.866 -0.2843 0.4741 0.0880 24218TIP3 H143553 4.832 8.420 12.942 0.9502 0.1039 -0.7870 24218TIP3 H243554 4.692 8.439 12.886 -0.0103 0.8425 1.7020 24219TIP3 OH243555 8.692 9.175 12.114 -0.2035 0.1971 0.4532 24219TIP3 H143556 8.733 9.195 12.029 -0.9890 0.9862 0.2483 24219TIP3 H243557 8.736 9.094 12.143 2.0545 1.3979 0.6130 24220TIP3 OH243558 5.251 0.863 9.035 0.2171 0.2074 0.0415 24220TIP3 H143559 5.165 0.903 9.046 0.3599 0.4301 0.3335 24220TIP3 H243560 5.287 0.907 8.958 -0.3380 -0.6000 -0.7024 24221TIP3 OH243561 9.911 7.303 1.133 0.2185 -0.3700 -0.2375 24221TIP3 H143562 9.931 7.280 1.224 0.5451 -2.2281 -0.7379 24221TIP3 H243563 9.845 7.372 1.140 0.1691 -0.5312 1.4014 24222TIP3 OH243564 5.235 1.864 0.543 -0.2788 0.3828 0.3169 24222TIP3 H143565 5.145 1.893 0.527 -0.7084 -0.3961 1.2488 24222TIP3 H243566 5.237 1.844 0.637 0.7861 0.1250 0.2431 24223TIP3 OH243567 6.917 6.017 0.816 -0.6017 0.0733 0.0108 24223TIP3 H143568 6.891 5.948 0.878 3.4488 -1.1451 0.6575 24223TIP3 H243569 6.918 6.097 0.869 -0.3977 -0.3423 0.6595 24224TIP3 OH243570 7.605 1.967 3.262 0.4004 0.0693 -0.0024 24224TIP3 H143571 7.515 1.983 3.289 0.4283 1.0552 -0.4326 24224TIP3 H243572 7.603 1.880 3.222 -0.1615 -0.3043 0.8131 24225TIP3 OH243573 11.794 6.925 2.861 0.2776 -0.5981 0.0222 24225TIP3 H143574 11.827 7.010 2.890 -0.8057 -0.6013 1.4065 24225TIP3 H243575 11.699 6.935 2.862 0.1274 -1.8618 0.4078 24226TIP3 OH243576 2.277 10.436 10.178 -0.2569 -0.5097 -0.1408 24226TIP3 H143577 2.193 10.472 10.207 0.5359 0.0430 1.6326 24226TIP3 H243578 2.255 10.348 10.146 -1.4938 -0.4728 0.5298 24227TIP3 OH243579 7.271 5.159 4.473 -0.5040 -0.4632 -0.2259 24227TIP3 H143580 7.317 5.150 4.556 -1.6755 0.2085 0.5340 24227TIP3 H243581 7.339 5.148 4.406 0.5024 -0.7777 0.8106 24228TIP3 OH243582 5.417 9.566 5.686 0.7581 -0.1417 -0.1405 24228TIP3 H143583 5.402 9.487 5.739 -0.2881 0.4004 0.4033 24228TIP3 H243584 5.512 9.571 5.677 0.9737 -0.1532 1.8468 24229TIP3 OH243585 10.939 5.859 4.551 -0.3932 -0.5849 -0.5342 24229TIP3 H143586 10.947 5.954 4.556 -0.0009 -0.6563 0.5106 24229TIP3 H243587 10.948 5.829 4.642 -1.6837 -1.5406 -0.6832 24230TIP3 OH243588 7.358 9.422 13.716 0.5663 -0.3813 -0.4653 24230TIP3 H143589 7.347 9.410 13.622 0.8702 0.6957 -0.6506 24230TIP3 H243590 7.280 9.470 13.743 1.4783 1.2425 -0.5777 24231TIP3 OH243591 10.384 5.553 14.938 0.0524 -0.4609 -0.3143 24231TIP3 H143592 10.380 5.555 14.843 0.3752 -2.8287 -0.4407 24231TIP3 H243593 10.470 5.591 14.959 0.0607 -0.1143 -0.9633 24232TIP3 OH243594 5.098 10.665 1.739 0.1589 0.1971 0.5279 24232TIP3 H143595 5.009 10.692 1.715 0.5184 -0.1972 -1.4529 24232TIP3 H243596 5.093 10.569 1.744 0.6674 0.0957 -0.6034 24233TIP3 OH243597 11.153 2.161 4.359 0.3283 0.2866 0.2529 24233TIP3 H143598 11.087 2.125 4.301 2.1842 -1.7982 -0.6751 24233TIP3 H243599 11.127 2.132 4.447 -0.6700 0.6233 0.0751 24234TIP3 OH243600 7.201 12.121 13.243 0.2793 0.1597 0.7105 24234TIP3 H143601 7.186 0.023 13.334 0.1353 1.7657 0.2550 24234TIP3 H243602 7.160 0.066 13.191 2.7667 0.8168 -0.5605 24235TIP3 OH243603 11.606 3.629 12.011 -0.7160 -0.1271 -0.3078 24235TIP3 H143604 11.618 3.665 11.923 0.3082 -0.8629 -0.4772 24235TIP3 H243605 11.593 3.706 12.066 1.0147 0.5140 -0.7295 24236TIP3 OH243606 9.218 10.493 1.821 0.2601 0.2144 0.8291 24236TIP3 H143607 9.185 10.476 1.732 0.2372 1.2784 0.6178 24236TIP3 H243608 9.308 10.461 1.819 0.2767 0.2741 0.3966 24237TIP3 OH243609 6.376 10.263 0.473 0.6632 -0.0532 0.9924 24237TIP3 H143610 6.430 10.194 0.513 0.1185 0.3954 2.5618 24237TIP3 H243611 6.291 10.254 0.515 -0.4430 -0.5523 -1.2435 24238TIP3 OH243612 2.456 7.785 12.025 0.0266 0.1032 0.0646 24238TIP3 H143613 2.412 7.869 12.021 -1.4724 -0.6898 -0.5506 24238TIP3 H243614 2.511 7.782 11.946 -1.6862 -0.4186 -1.1597 24239TIP3 OH243615 3.863 5.050 7.997 0.1350 -0.5015 0.5643 24239TIP3 H143616 3.891 5.056 8.088 2.2130 -0.4642 -0.0158 24239TIP3 H243617 3.785 4.996 7.999 -0.1894 -0.0335 2.4249 24240TIP3 OH243618 9.282 9.541 1.190 0.4652 -0.3360 -0.2046 24240TIP3 H143619 9.194 9.578 1.183 0.1858 -1.2080 -2.2436 24240TIP3 H243620 9.275 9.476 1.260 -0.3906 -0.0780 -0.0371 24241TIP3 OH243621 5.966 5.441 14.882 -0.1393 -0.4919 0.2721 24241TIP3 H143622 5.999 5.518 14.929 -1.2247 -0.6592 1.3441 24241TIP3 H243623 6.029 5.372 14.903 0.1384 -0.2181 0.3552 24242TIP3 OH243624 7.753 1.765 12.454 -0.2035 -0.1791 -0.0914 24242TIP3 H143625 7.725 1.837 12.398 2.5008 -0.2382 -1.6678 24242TIP3 H243626 7.795 1.808 12.529 -0.8896 -0.1465 0.2904 24243TIP3 OH243627 0.602 5.311 1.369 0.1201 -0.0167 -0.1050 24243TIP3 H143628 0.644 5.282 1.450 1.0665 -0.6518 -0.8064 24243TIP3 H243629 0.512 5.329 1.394 0.0376 -1.5401 0.8077 24244TIP3 OH243630 1.276 11.023 0.645 -0.3550 -0.7062 -0.1140 24244TIP3 H143631 1.220 11.036 0.568 -1.2226 0.1846 0.6396 24244TIP3 H243632 1.293 11.112 0.677 1.0194 -0.9988 0.0174 24245TIP3 OH243633 6.079 10.815 1.725 0.0396 -0.3506 -0.4469 24245TIP3 H143634 6.146 10.747 1.729 1.0131 0.5992 0.0228 24245TIP3 H243635 6.016 10.784 1.661 0.5478 -1.6187 -0.3505 24246TIP3 OH243636 5.953 10.751 4.370 -0.5955 -0.1533 -0.2784 24246TIP3 H143637 5.874 10.704 4.397 -0.3094 0.7518 2.4757 24246TIP3 H243638 6.017 10.682 4.350 -1.6822 -0.8833 -1.3975 24247TIP3 OH243639 10.535 2.722 5.096 0.2753 0.0854 -0.0721 24247TIP3 H143640 10.630 2.730 5.084 0.1171 1.9940 -0.4040 24247TIP3 H243641 10.524 2.646 5.152 1.7049 -2.9487 -3.5236 24248TIP3 OH243642 11.621 0.671 1.283 -0.5125 -0.4186 -0.2358 24248TIP3 H143643 11.630 0.576 1.273 -3.2660 -0.6226 -2.1293 24248TIP3 H243644 11.541 0.682 1.334 0.9925 0.9523 1.9561 24249TIP3 OH243645 2.584 11.599 5.191 0.1366 0.2844 -0.2423 24249TIP3 H143646 2.588 11.679 5.244 -1.3387 -0.7465 1.5194 24249TIP3 H243647 2.676 11.576 5.177 0.5711 1.3324 0.7097 24250TIP3 OH243648 7.690 8.809 1.810 0.3429 0.0915 0.1221 24250TIP3 H143649 7.686 8.876 1.877 -3.2758 -2.3788 2.7951 24250TIP3 H243650 7.702 8.727 1.858 -0.0086 -1.6130 -2.4613 24251TIP3 OH243651 3.221 2.578 0.771 0.3599 0.2344 0.2204 24251TIP3 H143652 3.287 2.509 0.772 0.7957 0.6289 -0.9248 24251TIP3 H243653 3.271 2.659 0.780 0.0727 0.5598 -1.0695 24252TIP3 OH243654 9.286 8.208 14.410 -0.3548 0.4812 -0.0246 24252TIP3 H143655 9.230 8.248 14.476 -2.0341 0.9589 -1.6374 24252TIP3 H243656 9.367 8.260 14.413 -0.8445 1.2230 0.8552 24253TIP3 OH243657 2.268 11.683 13.783 0.6029 0.2394 -0.2950 24253TIP3 H143658 2.293 11.599 13.822 2.2151 0.5850 -0.5083 24253TIP3 H243659 2.323 11.690 13.705 -1.3911 0.3141 -1.7763 24254TIP3 OH243660 7.147 6.282 2.483 0.2167 -0.1167 0.2609 24254TIP3 H143661 7.096 6.204 2.463 2.6122 -1.7001 -0.1203 24254TIP3 H243662 7.107 6.317 2.563 -1.1985 -1.4546 0.1957 24255TIP3 OH243663 11.024 10.613 11.906 0.6028 0.2353 0.3587 24255TIP3 H143664 11.036 10.565 11.988 -2.4282 0.6646 1.1957 24255TIP3 H243665 10.971 10.689 11.931 -1.6161 -0.3617 -2.1499 24256TIP3 OH243666 11.032 1.644 10.688 0.0581 0.4934 1.0873 24256TIP3 H143667 11.113 1.597 10.667 -0.1058 0.4272 0.5812 24256TIP3 H243668 10.981 1.640 10.607 -0.4152 0.6124 1.3752 24257TIP3 OH243669 0.408 8.927 13.726 0.4349 -0.0424 0.2530 24257TIP3 H143670 0.329 8.908 13.776 0.0235 0.1722 -0.3010 24257TIP3 H243671 0.376 8.950 13.639 1.0368 1.0791 0.3090 24258TIP3 OH243672 2.379 1.476 10.498 0.1432 -0.0455 -0.3097 24258TIP3 H143673 2.389 1.501 10.407 -1.3099 2.9419 0.2234 24258TIP3 H243674 2.286 1.485 10.516 0.7600 3.4412 2.3336 24259TIP3 OH243675 2.206 11.062 11.428 0.0112 0.2290 0.6537 24259TIP3 H143676 2.216 11.060 11.523 -0.4006 -1.9736 0.6986 24259TIP3 H243677 2.230 10.973 11.400 -1.3136 0.3903 -1.1395 24260TIP3 OH243678 11.801 11.917 4.931 0.0551 -0.4789 0.0386 24260TIP3 H143679 11.740 11.885 4.998 0.8424 -0.3733 0.8254 24260TIP3 H243680 11.803 11.847 4.865 -1.2442 -0.2936 -0.2392 24261TIP3 OH243681 5.351 2.630 2.304 -0.3032 0.1250 1.0616 24261TIP3 H143682 5.345 2.535 2.315 -0.2609 0.0951 0.8307 24261TIP3 H243683 5.290 2.651 2.234 -1.1891 0.4254 1.9049 24262TIP3 OH243684 5.285 2.021 3.318 0.2093 -0.0637 -0.1535 24262TIP3 H143685 5.279 1.929 3.294 -1.6981 -0.3594 1.2786 24262TIP3 H243686 5.377 2.034 3.340 0.2060 -2.0453 1.2041 24263TIP3 OH243687 1.307 5.595 10.150 -0.3051 0.1578 -0.4033 24263TIP3 H143688 1.310 5.505 10.181 -2.2282 -0.0748 -0.7650 24263TIP3 H243689 1.261 5.590 10.066 2.5409 1.0842 -2.1746 24264TIP3 OH243690 1.962 9.426 4.116 0.0675 0.1249 0.0121 24264TIP3 H143691 1.874 9.464 4.121 -0.7449 -1.8104 1.9005 24264TIP3 H243692 1.977 9.416 4.022 -1.2849 1.4321 -0.3968 24265TIP3 OH243693 9.544 3.672 12.403 -0.0599 -0.5438 -0.2291 24265TIP3 H143694 9.564 3.746 12.346 1.9010 -0.6433 0.2540 24265TIP3 H243695 9.583 3.695 12.487 -2.3889 -0.6597 0.9659 24266TIP3 OH243696 1.927 9.999 11.837 -0.1035 0.3307 0.3136 24266TIP3 H143697 1.989 10.006 11.764 0.4070 1.1540 0.8032 24266TIP3 H243698 1.967 10.051 11.907 0.1651 -1.6413 1.7130 24267TIP3 OH243699 2.881 2.529 12.189 0.0548 -0.2728 -0.9938 24267TIP3 H143700 2.882 2.623 12.207 -0.6670 -0.5498 0.6962 24267TIP3 H243701 2.788 2.508 12.176 -0.2645 -1.2990 2.1872 24268TIP3 OH243702 10.587 2.847 13.705 0.3191 0.1170 -0.5808 24268TIP3 H143703 10.553 2.838 13.794 0.9855 2.0340 -0.0863 24268TIP3 H243704 10.509 2.853 13.650 -0.0994 -1.5210 -0.1991 24269TIP3 OH243705 4.515 0.212 5.408 0.7103 0.1798 0.1414 24269TIP3 H143706 4.571 0.274 5.360 0.9720 -0.0874 0.0975 24269TIP3 H243707 4.570 0.181 5.479 0.3387 0.5347 0.5900 24270TIP3 OH243708 9.160 7.734 12.257 0.2998 -0.0091 -0.1823 24270TIP3 H143709 9.120 7.820 12.265 -1.9431 -1.0215 0.1329 24270TIP3 H243710 9.143 7.691 12.341 0.1117 -1.2627 -0.8350 24271TIP3 OH243711 8.924 0.149 11.219 -0.7092 0.1630 -0.3384 24271TIP3 H143712 8.834 0.169 11.192 -0.4946 -0.1996 -1.3353 24271TIP3 H243713 8.978 0.170 11.143 0.1165 0.7786 0.3904 24272TIP3 OH243714 2.352 10.539 15.269 0.3475 0.0549 -0.3225 24272TIP3 H143715 2.378 10.457 15.227 3.1346 -0.0904 1.4516 24272TIP3 H243716 2.327 10.514 15.358 -0.6038 0.9381 -0.3214 24273TIP3 OH243717 5.982 8.229 11.987 0.1328 -0.4491 -0.0506 24273TIP3 H143718 6.012 8.159 11.930 0.3848 -0.7479 0.4475 24273TIP3 H243719 5.923 8.281 11.932 -0.9010 -1.6595 -0.1075 24274TIP3 OH243720 2.514 9.934 0.357 0.0790 -0.0599 0.4190 24274TIP3 H143721 2.528 9.886 0.275 -0.4336 -0.9459 0.8352 24274TIP3 H243722 2.590 9.991 0.364 0.1885 -0.0482 -0.6186 24275TIP3 OH243723 6.990 9.129 10.852 -0.0996 0.4064 -0.4487 24275TIP3 H143724 6.936 9.073 10.909 0.1996 0.9860 0.4146 24275TIP3 H243725 7.075 9.086 10.850 0.1038 0.7741 0.1414 24276TIP3 OH243726 8.328 10.060 14.833 -0.1065 -0.0111 0.7189 24276TIP3 H143727 8.377 10.000 14.776 -0.5705 0.3600 -0.0998 24276TIP3 H243728 8.374 10.058 14.917 0.0774 -1.2564 0.6028 24277TIP3 OH243729 4.013 8.124 10.626 0.6908 0.2242 -0.1757 24277TIP3 H143730 4.099 8.163 10.636 1.2277 -0.8644 -0.4339 24277TIP3 H243731 4.019 8.069 10.548 -0.4225 0.6162 -0.5658 24278TIP3 OH243732 7.893 2.739 1.382 0.0785 -0.1716 0.1598 24278TIP3 H143733 7.924 2.665 1.435 0.7650 1.3717 2.0401 24278TIP3 H243734 7.798 2.731 1.384 0.1472 -1.7101 -0.7887 24279TIP3 OH243735 5.955 5.732 11.644 -0.4017 0.2050 0.2035 24279TIP3 H143736 5.981 5.806 11.589 -1.6879 1.0513 0.6861 24279TIP3 H243737 6.037 5.697 11.679 0.2764 0.8862 -0.6775 24280TIP3 OH243738 0.846 5.069 9.518 0.0082 -0.6122 -0.3087 24280TIP3 H143739 0.843 5.025 9.432 -3.1337 -0.0360 -0.5826 24280TIP3 H243740 0.938 5.095 9.527 1.0216 -3.0133 -2.2569 24281TIP3 OH243741 2.431 3.248 12.990 -0.5095 0.9365 -0.1201 24281TIP3 H143742 2.355 3.200 13.023 0.2347 -0.0433 0.2003 24281TIP3 H243743 2.415 3.255 12.896 -1.5797 1.8224 0.1133 24282TIP3 OH243744 11.611 3.251 5.476 -0.1289 0.0350 -0.5262 24282TIP3 H143745 11.694 3.248 5.524 -0.7407 0.9967 0.6896 24282TIP3 H243746 11.635 3.244 5.384 1.1996 -0.7704 -0.1456 24283TIP3 OH243747 3.498 10.846 0.029 -0.1512 -0.8060 -0.5464 24283TIP3 H143748 3.514 10.936 0.058 0.8522 -1.1503 -0.0032 24283TIP3 H243749 3.582 10.815 15.457 -0.9229 -0.9364 -2.5404 24284TIP3 OH243750 11.200 2.035 10.561 0.0094 -0.2275 0.2784 24284TIP3 H143751 11.160 2.010 10.478 0.5914 -2.0063 0.4862 24284TIP3 H243752 11.163 2.121 10.581 -2.5664 -1.1153 -0.2539 24285TIP3 OH243753 10.010 4.253 11.011 0.3256 -0.2002 -0.4120 24285TIP3 H143754 10.049 4.166 10.997 -0.4586 -0.6701 0.3072 24285TIP3 H243755 10.080 4.304 11.053 1.1642 -0.1260 -1.7980 24286TIP3 OH243756 1.864 0.921 13.708 0.5954 1.1011 -0.0450 24286TIP3 H143757 1.868 0.906 13.802 -2.9127 -1.8013 -0.1194 24286TIP3 H243758 1.921 0.854 13.670 0.8618 1.3213 -0.0385 24287TIP3 OH243759 5.020 5.773 2.135 -0.9250 0.4545 0.6214 24287TIP3 H143760 5.023 5.764 2.039 -0.2267 0.2805 0.6582 24287TIP3 H243761 5.106 5.745 2.165 -1.6809 -1.1430 1.4427 24288TIP3 OH243762 7.191 0.771 4.038 -0.2457 0.7400 0.4948 24288TIP3 H143763 7.140 0.852 4.042 -1.1746 0.1191 1.7333 24288TIP3 H243764 7.211 0.760 3.945 -0.7052 2.0152 0.2251 24289TIP3 OH243765 10.099 1.427 2.640 -0.6867 0.8314 -0.2829 24289TIP3 H143766 10.165 1.371 2.682 0.1038 2.5222 0.8507 24289TIP3 H243767 10.016 1.394 2.674 -0.1363 1.3766 1.7379 24290TIP3 OH243768 1.944 2.458 3.259 -0.4152 0.0352 -0.0439 24290TIP3 H143769 1.894 2.465 3.341 0.8039 -0.5869 0.7751 24290TIP3 H243770 1.905 2.384 3.213 0.2158 -0.9189 0.9328 24291TIP3 OH243771 7.955 9.199 12.913 -0.7451 -0.0909 -0.3773 24291TIP3 H143772 8.033 9.184 12.860 -1.2072 0.3510 -1.2011 24291TIP3 H243773 7.882 9.179 12.855 -1.2685 0.7135 -0.0168 24292TIP3 OH243774 5.088 8.374 13.946 0.3415 0.1035 -0.1684 24292TIP3 H143775 5.030 8.347 13.875 -0.0395 -0.1943 0.2532 24292TIP3 H243776 5.079 8.306 14.013 1.3193 -0.0458 -0.1681 24293TIP3 OH243777 10.524 5.448 12.809 0.0447 0.1218 -0.0699 24293TIP3 H143778 10.442 5.476 12.768 -0.8750 -0.0755 1.5388 24293TIP3 H243779 10.496 5.390 12.880 1.5809 0.0672 0.5252 24294TIP3 OH243780 1.103 1.023 5.302 -0.5866 -0.3352 -0.2520 24294TIP3 H143781 1.158 1.093 5.336 -0.4841 -0.4631 -0.1499 24294TIP3 H243782 1.116 1.026 5.207 -0.8565 0.0084 -0.2811 24295TIP3 OH243783 12.028 5.905 4.126 -0.5974 -0.6444 -0.0699 24295TIP3 H143784 12.101 5.967 4.131 1.4268 -2.9459 0.4127 24295TIP3 H243785 11.969 5.932 4.196 -0.7265 1.8074 -1.0296 24296TIP3 OH243786 11.480 4.086 13.856 0.0378 0.3592 0.0242 24296TIP3 H143787 11.495 3.994 13.879 -0.0766 0.4920 0.6558 24296TIP3 H243788 11.388 4.091 13.831 0.1678 0.2097 -0.5030 24297TIP3 OH243789 8.031 11.466 14.819 0.4359 0.1835 0.0329 24297TIP3 H143790 8.075 11.433 14.740 -1.6633 0.1375 -1.1946 24297TIP3 H243791 7.960 11.404 14.834 0.8385 0.1571 2.0533 24298TIP3 OH243792 6.520 6.950 14.183 0.2106 1.1777 0.1678 24298TIP3 H143793 6.533 7.042 14.204 -1.2143 1.1914 1.1036 24298TIP3 H243794 6.425 6.937 14.187 0.4718 -0.7342 1.9813 24299TIP3 OH243795 9.451 4.096 4.154 0.5811 0.4721 0.3103 24299TIP3 H143796 9.546 4.086 4.165 0.5145 -0.2004 0.2897 24299TIP3 H243797 9.414 4.023 4.202 0.1481 -0.5692 -1.5310 24300TIP3 OH243798 11.991 7.512 2.427 -0.0555 -0.2241 0.0983 24300TIP3 H143799 11.932 7.440 2.405 0.1490 -0.8421 1.5141 24300TIP3 H243800 11.957 7.586 2.377 -0.7424 -1.0881 -0.7716 24301TIP3 OH243801 8.035 8.513 3.403 0.2689 -0.0329 -0.2958 24301TIP3 H143802 8.070 8.444 3.460 -0.3932 -0.0117 0.1463 24301TIP3 H243803 7.968 8.556 3.456 0.0882 0.4020 -0.8727 24302TIP3 OH243804 9.389 4.468 1.162 -0.0402 0.0701 -0.1860 24302TIP3 H143805 9.388 4.372 1.164 -0.8106 0.0303 -1.4920 24302TIP3 H243806 9.312 4.491 1.110 -0.4654 1.4371 1.0001 24303TIP3 OH243807 0.828 8.393 1.844 -0.3801 1.3462 -0.2522 24303TIP3 H143808 0.856 8.471 1.795 1.5665 -0.3756 -2.0743 24303TIP3 H243809 0.793 8.334 1.778 -1.9290 0.6568 1.1064 24304TIP3 OH243810 9.619 2.154 1.251 0.7006 -0.0297 0.1007 24304TIP3 H143811 9.581 2.150 1.163 1.5776 -0.2060 -0.2877 24304TIP3 H243812 9.713 2.141 1.236 0.9000 0.3061 1.0310 24305TIP3 OH243813 5.960 3.878 15.100 -0.1526 -0.1617 0.0220 24305TIP3 H143814 5.901 3.804 15.114 -0.6912 0.2986 0.2761 24305TIP3 H243815 6.017 3.851 15.028 -1.4030 -0.1982 -0.9862 24306TIP3 OH243816 4.298 6.807 12.131 -0.2620 0.2338 -0.1219 24306TIP3 H143817 4.312 6.799 12.225 0.8085 -0.6846 -0.3275 24306TIP3 H243818 4.217 6.760 12.114 -0.5001 0.4724 0.3528 24307TIP3 OH243819 11.954 5.441 3.156 -0.2272 -0.1974 -0.1803 24307TIP3 H143820 11.962 5.347 3.170 -2.3280 -0.3677 0.1001 24307TIP3 H243821 12.043 5.475 3.170 0.8603 -2.2735 -1.6198 24308TIP3 OH243822 0.144 5.898 0.485 -0.1585 0.3020 0.2028 24308TIP3 H143823 0.096 5.936 0.411 -0.3368 1.8202 1.0529 24308TIP3 H243824 0.078 5.888 0.554 0.5027 1.4258 1.0329 24309TIP3 OH243825 2.579 10.736 0.646 -0.3944 0.2510 -0.0184 24309TIP3 H143826 2.646 10.734 0.714 0.3697 0.2718 -0.7531 24309TIP3 H243827 2.583 10.825 0.612 -0.4257 0.0972 -0.4242 24310TIP3 OH243828 11.182 10.713 10.953 0.0032 -0.0983 -0.3013 24310TIP3 H143829 11.099 10.758 10.971 -0.1785 0.1067 -1.5590 24310TIP3 H243830 11.171 10.626 10.992 -1.6576 -0.8233 -2.2110 24311TIP3 OH243831 5.930 0.915 12.453 0.3980 -0.3923 -0.3172 24311TIP3 H143832 6.017 0.914 12.492 0.6625 0.9946 -0.8083 24311TIP3 H243833 5.879 0.972 12.510 0.0490 -0.5159 -0.5077 24312TIP3 OH243834 6.138 2.763 3.432 0.4584 0.1447 0.2795 24312TIP3 H143835 6.122 2.743 3.525 0.6355 0.8641 0.4766 24312TIP3 H243836 6.058 2.806 3.403 -0.0136 -1.0167 -0.2040 24313TIP3 OH243837 11.280 11.637 11.143 -0.7464 -0.8186 0.4659 24313TIP3 H143838 11.200 11.681 11.115 0.8252 1.6025 -0.4555 24313TIP3 H243839 11.322 11.608 11.061 2.5767 3.9977 0.0785 24314TIP3 OH243840 1.133 8.556 3.335 0.7197 0.5794 -0.0039 24314TIP3 H143841 1.047 8.539 3.374 1.2121 0.8341 1.2374 24314TIP3 H243842 1.127 8.518 3.248 -0.4102 -0.0748 0.3288 24315TIP3 OH243843 7.894 3.740 2.237 0.0148 -0.4344 0.4718 24315TIP3 H143844 7.798 3.744 2.236 0.0439 1.5478 0.7032 24315TIP3 H243845 7.921 3.811 2.178 1.3634 -2.1504 -1.0740 24316TIP3 OH243846 11.991 2.624 14.145 1.0417 0.1278 0.3086 24316TIP3 H143847 12.086 2.636 14.139 1.0532 0.1183 0.4537 24316TIP3 H243848 11.970 2.563 14.075 1.2555 -0.5001 0.7855 24317TIP3 OH243849 7.660 2.025 10.962 -0.7885 0.6565 0.5033 24317TIP3 H143850 7.599 2.037 11.035 -0.0438 -0.6643 1.3856 24317TIP3 H243851 7.745 2.049 10.998 -0.3530 -0.3747 0.2003 24318TIP3 OH243852 8.952 2.060 3.563 -0.1645 -0.0393 -0.4295 24318TIP3 H143853 8.932 2.082 3.472 -0.8842 0.1671 -0.2262 24318TIP3 H243854 8.991 2.140 3.598 -1.4510 0.4736 -0.0960 24319TIP3 OH243855 8.500 1.164 15.258 -0.4927 0.1990 0.1840 24319TIP3 H143856 8.416 1.152 15.214 -0.3345 0.1162 -0.0960 24319TIP3 H243857 8.558 1.099 15.219 -0.6723 -0.6991 1.3595 24320TIP3 OH243858 4.532 10.780 13.659 -0.1084 0.1304 0.5327 24320TIP3 H143859 4.556 10.688 13.651 -0.2829 0.1452 -0.2739 24320TIP3 H243860 4.613 10.824 13.685 0.3933 -0.0250 -0.7066 24321TIP3 OH243861 9.369 3.083 4.818 0.3416 -0.2461 -0.1182 24321TIP3 H143862 9.382 3.020 4.889 3.9765 0.5544 0.1009 24321TIP3 H243863 9.282 3.119 4.835 0.1519 -1.6805 2.6083 24322TIP3 OH243864 7.541 6.524 14.288 0.1642 0.0200 -0.1799 24322TIP3 H143865 7.562 6.431 14.296 0.4580 0.0387 -0.7085 24322TIP3 H243866 7.477 6.540 14.358 0.8816 -0.3385 0.5748 24323TIP3 OH243867 1.927 3.876 14.334 -0.0194 -0.6807 -0.3420 24323TIP3 H143868 1.880 3.910 14.258 0.7803 -1.0689 -1.0350 24323TIP3 H243869 1.930 3.782 14.321 -0.5464 -0.8337 0.5812 24324TIP3 OH243870 2.445 1.528 10.754 0.4501 0.0353 -0.4202 24324TIP3 H143871 2.507 1.456 10.767 0.0880 -0.2528 -0.2907 24324TIP3 H243872 2.411 1.515 10.666 -0.3887 -0.5544 -0.0200 24325TIP3 OH243873 1.998 1.320 0.015 -0.0902 -0.2139 0.0594 24325TIP3 H143874 2.057 1.296 0.087 -0.8803 2.5163 1.8045 24325TIP3 H243875 2.016 1.413 0.000 -1.4684 -0.1900 -1.8321 24326TIP3 OH243876 10.029 6.366 4.860 0.1538 -0.1255 -0.8799 24326TIP3 H143877 10.104 6.421 4.839 1.6608 -1.0673 1.5228 24326TIP3 H243878 10.007 6.322 4.778 1.5634 0.9630 -1.8870 24327TIP3 OH243879 3.183 8.689 0.742 -0.4191 0.0333 -0.0246 24327TIP3 H143880 3.186 8.703 0.837 0.3216 -0.2440 -0.0067 24327TIP3 H243881 3.258 8.737 0.708 -0.3318 -0.3688 -0.4109 24328TIP3 OH243882 5.867 11.836 10.641 -0.2380 0.3987 -0.3589 24328TIP3 H143883 5.798 11.775 10.618 -0.1154 0.1561 -0.0832 24328TIP3 H243884 5.946 11.782 10.648 -0.9092 -0.3590 4.7927 24329TIP3 OH243885 8.311 7.815 10.068 0.3000 0.0413 0.5836 24329TIP3 H143886 8.257 7.789 9.994 1.2835 -1.1028 0.2550 24329TIP3 H243887 8.249 7.821 10.142 -0.8349 1.9648 -0.4317 24330TIP3 OH243888 11.170 7.525 12.490 -0.1461 -0.0723 -0.5514 24330TIP3 H143889 11.075 7.540 12.486 -0.3139 0.1277 2.1280 24330TIP3 H243890 11.200 7.585 12.558 1.9322 -0.1751 -1.3124 24331TIP3 OH243891 2.429 7.592 14.395 -0.4256 -0.4559 -0.8218 24331TIP3 H143892 2.483 7.580 14.317 -0.6717 -0.1952 -1.0352 24331TIP3 H243893 2.342 7.560 14.369 -0.2812 -1.2455 -0.3569 24332TIP3 OH243894 10.736 0.333 10.309 -0.2119 -0.1332 -0.0567 24332TIP3 H143895 10.672 0.361 10.375 -0.4896 1.9840 -1.1401 24332TIP3 H243896 10.802 0.402 10.310 -0.0632 -0.2208 -1.7683 24333TIP3 OH243897 0.662 4.617 3.879 -0.2146 0.0213 0.1194 24333TIP3 H143898 0.746 4.604 3.923 -0.8021 -3.6260 0.5330 24333TIP3 H243899 0.679 4.589 3.788 -0.7529 0.1301 -0.0162 24334TIP3 OH243900 8.382 9.141 13.922 -0.4325 -0.2081 0.7038 24334TIP3 H143901 8.416 9.180 14.002 -0.2049 -1.1437 1.0748 24334TIP3 H243902 8.446 9.074 13.898 -0.8281 -0.3822 0.1041 24335TIP3 OH243903 6.079 1.741 1.984 0.1246 0.2608 -0.9464 24335TIP3 H143904 6.099 1.652 2.012 -0.2286 0.6626 0.6849 24335TIP3 H243905 6.077 1.736 1.888 -0.8372 -1.6918 -0.8821 24336TIP3 OH243906 9.882 0.780 9.845 0.3204 -0.1165 -0.0398 24336TIP3 H143907 9.901 0.855 9.902 0.1591 -1.8938 2.5269 24336TIP3 H243908 9.787 0.777 9.841 0.3182 0.9797 -1.8986 24337TIP3 OH243909 2.520 5.996 13.968 0.0291 -0.2601 0.1173 24337TIP3 H143910 2.567 5.915 13.987 1.8509 0.6042 -0.5147 24337TIP3 H243911 2.553 6.024 13.882 -1.8694 0.2520 -0.4965 24338TIP3 OH243912 8.322 5.425 14.682 -0.7091 -0.2176 0.1854 24338TIP3 H143913 8.247 5.444 14.625 -0.1009 -0.7239 -0.8077 24338TIP3 H243914 8.390 5.485 14.653 -0.2254 -0.8353 0.0362 24339TIP3 OH243915 3.204 5.412 0.526 -0.1301 -0.4411 -0.5857 24339TIP3 H143916 3.132 5.416 0.463 -0.1864 0.6612 -0.4604 24339TIP3 H243917 3.161 5.419 0.611 0.1903 1.4042 -0.5435 24340TIP3 OH243918 1.386 4.228 10.542 0.0293 0.2282 0.0287 24340TIP3 H143919 1.344 4.310 10.515 -2.4704 -1.1744 -0.6680 24340TIP3 H243920 1.337 4.201 10.620 0.9898 -0.4812 0.4062 24341TIP3 OH243921 8.073 3.379 12.243 0.0731 -0.5673 -0.1284 24341TIP3 H143922 8.037 3.435 12.174 0.2882 -1.2803 -0.8341 24341TIP3 H243923 8.166 3.402 12.246 -0.2400 0.6695 1.1116 24342TIP3 OH243924 0.521 4.246 3.315 -0.4111 -0.2587 0.4759 24342TIP3 H143925 0.523 4.168 3.371 0.1675 -1.1027 -0.6780 24342TIP3 H243926 0.606 4.246 3.271 -0.6657 0.6649 -0.0386 24343TIP3 OH243927 9.232 1.836 3.673 0.5096 0.0168 0.0814 24343TIP3 H143928 9.307 1.789 3.636 0.3665 0.0812 -0.3007 24343TIP3 H243929 9.180 1.862 3.597 -0.0522 -0.2765 0.3553 24344TIP3 OH243930 5.060 3.542 10.317 0.0824 -0.4364 0.1314 24344TIP3 H143931 5.098 3.595 10.387 1.5111 -1.3387 0.0682 24344TIP3 H243932 4.996 3.486 10.361 0.6992 -0.7311 0.6668 24345TIP3 OH243933 4.273 3.015 5.232 0.1280 -0.3949 -0.0218 24345TIP3 H143934 4.262 3.033 5.325 0.8393 -0.9552 0.1805 24345TIP3 H243935 4.248 2.924 5.222 -0.5864 -0.1538 -0.5060 24346TIP3 OH243936 5.195 1.242 14.686 -0.0721 -0.2210 -0.4072 24346TIP3 H143937 5.106 1.208 14.696 -0.4012 0.6121 -0.4054 24346TIP3 H243938 5.231 1.241 14.775 -0.9641 1.7480 0.0253 24347TIP3 OH243939 5.940 5.382 5.410 -0.3086 0.1784 -0.0944 24347TIP3 H143940 6.015 5.399 5.466 -1.7530 0.3496 1.9285 24347TIP3 H243941 5.902 5.469 5.394 -0.5752 0.0215 -0.3257 24348TIP3 OH243942 3.653 10.505 14.626 0.3264 0.1252 -0.0830 24348TIP3 H143943 3.662 10.433 14.689 -1.7227 -0.8132 -0.7718 24348TIP3 H243944 3.570 10.547 14.649 -1.3879 -1.2935 -3.0539 24349TIP3 OH243945 10.519 4.453 0.548 0.2261 0.3044 -0.0887 24349TIP3 H143946 10.481 4.381 0.600 -1.3015 1.3202 0.2700 24349TIP3 H243947 10.604 4.469 0.588 -0.4477 0.3142 1.4219 24350TIP3 OH243948 4.170 11.187 3.576 -0.2252 -0.3655 -0.0893 24350TIP3 H143949 4.189 11.279 3.563 0.6571 -0.5845 -0.3971 24350TIP3 H243950 4.083 11.175 3.537 -1.3429 0.7697 1.8913 24351TIP3 OH243951 0.682 6.750 14.397 -0.5668 -0.0570 0.6706 24351TIP3 H143952 0.767 6.765 14.439 -0.9159 1.9716 0.7561 24351TIP3 H243953 0.698 6.765 14.304 -0.8206 0.3118 0.6847 24352TIP3 OH243954 8.413 0.599 2.516 -0.8135 -0.2436 0.1325 24352TIP3 H143955 8.437 0.559 2.432 -1.4092 -2.1261 0.7974 24352TIP3 H243956 8.323 0.569 2.532 -0.6856 0.0203 1.4776 24353TIP3 OH243957 6.322 0.525 15.280 -0.0695 0.5082 -0.0140 24353TIP3 H143958 6.310 0.505 15.373 -1.1862 0.4478 -0.1542 24353TIP3 H243959 6.387 0.594 15.278 0.1174 0.3602 0.8042 24354TIP3 OH243960 7.086 10.957 13.724 -0.0786 -0.2791 0.4807 24354TIP3 H143961 7.003 10.975 13.679 0.5733 0.0276 -0.6432 24354TIP3 H243962 7.127 10.888 13.672 1.7640 1.7080 -0.8456 24355TIP3 OH243963 9.411 10.505 0.237 0.1679 0.2727 0.4971 24355TIP3 H143964 9.321 10.477 0.227 -0.2213 2.1535 -2.2650 24355TIP3 H243965 9.459 10.461 0.167 0.8396 1.2981 0.2738 24356TIP3 OH243966 9.965 8.899 2.383 -0.1482 0.2464 -0.3466 24356TIP3 H143967 9.997 8.983 2.351 1.0155 -0.2365 -0.5061 24356TIP3 H243968 9.992 8.837 2.316 -2.6033 -0.0436 -1.1716 24357TIP3 OH243969 8.604 9.270 2.394 0.2831 -0.0190 0.0737 24357TIP3 H143970 8.664 9.197 2.382 1.3264 0.7851 0.2782 24357TIP3 H243971 8.518 9.229 2.403 0.8975 -1.2452 0.5913 24358TIP3 OH243972 8.745 11.275 1.453 0.4179 -0.2899 -0.4496 24358TIP3 H143973 8.752 11.231 1.537 0.4806 -0.8614 -0.7468 24358TIP3 H243974 8.721 11.206 1.391 2.6846 -0.3687 -1.3396 24359TIP3 OH243975 11.601 4.061 4.483 -0.4859 0.1098 -0.0886 24359TIP3 H143976 11.537 4.056 4.554 -1.1654 -1.3520 -0.7762 24359TIP3 H243977 11.679 4.098 4.525 -1.0805 -0.0992 1.2761 24360TIP3 OH243978 3.893 1.372 0.639 -0.1096 0.0598 -0.0859 24360TIP3 H143979 3.831 1.430 0.682 -1.7974 -0.8512 -1.1394 24360TIP3 H243980 3.937 1.326 0.710 -0.9311 0.4723 0.7048 24361TIP3 OH243981 2.172 2.933 12.513 -0.7752 -0.3935 -0.4173 24361TIP3 H143982 2.117 2.947 12.436 -1.5065 0.3533 0.2281 24361TIP3 H243983 2.173 2.837 12.524 0.0239 -0.5723 -1.8217 24362TIP3 OH243984 5.510 10.605 0.891 -0.0333 0.0581 0.4785 24362TIP3 H143985 5.458 10.685 0.880 -0.0848 0.2022 1.6767 24362TIP3 H243986 5.578 10.611 0.824 -0.1336 1.0384 0.4553 24363TIP3 OH243987 4.037 9.789 12.990 -0.2614 0.2065 -0.7929 24363TIP3 H143988 4.034 9.696 12.968 -0.6420 0.2866 -1.0789 24363TIP3 H243989 3.945 9.815 12.995 -0.2303 0.1417 1.1201 24364TIP3 OH243990 2.465 5.860 1.619 -0.5782 -0.3990 0.8544 24364TIP3 H143991 2.437 5.769 1.607 0.4911 -0.8893 1.9006 24364TIP3 H243992 2.447 5.878 1.711 -0.5381 0.3680 0.7141 24365TIP3 OH243993 6.949 9.284 2.288 -0.4545 0.2730 0.3294 24365TIP3 H143994 7.014 9.345 2.252 0.8483 -0.2878 1.6070 24365TIP3 H243995 6.876 9.287 2.226 1.1392 0.2963 -1.6565 24366TIP3 OH243996 4.305 5.387 5.100 0.5765 -0.5322 0.5361 24366TIP3 H143997 4.271 5.476 5.094 -1.1868 -1.2465 -3.1654 24366TIP3 H243998 4.302 5.366 5.194 -3.6928 1.6307 1.1291 24367TIP3 OH243999 5.686 4.250 11.070 0.9983 0.3138 0.4044 24367TIP3 H144000 5.669 4.328 11.122 -0.8446 -0.7498 1.5067 24367TIP3 H244001 5.638 4.263 10.989 1.2181 0.5876 0.3168 24368TIP3 OH244002 7.389 9.561 4.750 0.2747 0.1698 0.0583 24368TIP3 H144003 7.440 9.481 4.764 -0.3914 -0.4356 -0.8879 24368TIP3 H244004 7.391 9.574 4.655 0.5715 1.4213 0.2172 24369TIP3 OH244005 7.869 1.599 9.468 -0.0166 0.3682 1.0184 24369TIP3 H144006 7.856 1.658 9.393 -0.0019 1.4210 1.8230 24369TIP3 H244007 7.856 1.512 9.432 -1.3386 0.9296 0.0694 24370TIP3 OH244008 8.534 4.021 11.521 0.0409 -0.0870 0.5699 24370TIP3 H144009 8.438 4.025 11.526 0.1152 1.3163 1.3907 24370TIP3 H244010 8.561 3.990 11.608 0.3335 -0.6584 0.2802 24371TIP3 OH244011 1.738 4.297 10.121 0.2424 -0.1750 -0.3051 24371TIP3 H144012 1.711 4.272 10.032 1.0005 -0.9973 -0.3224 24371TIP3 H244013 1.773 4.216 10.158 1.8342 0.6296 0.0195 24372TIP3 OH244014 3.243 6.369 1.078 0.1149 0.1524 -0.2831 24372TIP3 H144015 3.227 6.387 0.985 -0.3902 -1.9699 -0.6822 24372TIP3 H244016 3.194 6.437 1.124 -1.6157 -0.1081 -1.5939 24373TIP3 OH244017 0.715 11.184 0.602 -0.2009 0.2072 0.6913 24373TIP3 H144018 0.650 11.157 0.537 -0.4937 -0.2154 1.1533 24373TIP3 H244019 0.674 11.165 0.686 1.3200 -2.1276 1.0144 24374TIP3 OH244020 5.071 0.188 0.811 0.3999 0.2153 0.4459 24374TIP3 H144021 5.076 0.283 0.821 1.3034 0.3020 -0.5729 24374TIP3 H244022 5.060 0.175 0.717 -2.2059 -0.6401 0.8037 24375TIP3 OH244023 4.642 10.708 4.710 0.5309 -0.0314 0.3753 24375TIP3 H144024 4.721 10.679 4.664 0.3202 -0.4165 0.2493 24375TIP3 H244025 4.571 10.662 4.666 0.2226 0.4242 0.3959 24376TIP3 OH244026 10.054 10.133 10.908 -0.6356 0.5105 0.1030 24376TIP3 H144027 10.109 10.096 10.976 -1.6943 2.9064 2.4530 24376TIP3 H244028 10.060 10.072 10.835 2.0297 -1.2296 1.6544 24377TIP3 OH244029 12.072 6.513 12.342 0.4720 0.2636 0.6063 24377TIP3 H144030 11.979 6.492 12.342 0.1768 0.9410 4.1741 24377TIP3 H244031 12.106 6.472 12.422 3.0926 0.7033 -0.1780 24378TIP3 OH244032 7.331 2.874 1.304 -0.3460 -0.2298 -0.4707 24378TIP3 H144033 7.377 2.957 1.315 1.4128 -1.1570 -0.5363 24378TIP3 H244034 7.301 2.875 1.213 0.2191 0.0656 -0.6570 24379TIP3 OH244035 5.632 9.854 1.502 0.2900 -0.5501 -0.3184 24379TIP3 H144036 5.617 9.842 1.596 -0.0065 -0.7546 -0.3888 24379TIP3 H244037 5.550 9.826 1.462 0.1324 0.2825 -0.5883 24380TIP3 OH244038 1.069 10.260 3.761 -0.7654 0.3100 -0.5892 24380TIP3 H144039 1.156 10.299 3.756 0.2684 -1.4739 1.6696 24380TIP3 H244040 1.013 10.330 3.797 0.1898 0.8585 -0.1393 24381TIP3 OH244041 11.151 6.031 0.469 -0.4424 0.4320 0.7346 24381TIP3 H144042 11.227 5.993 0.424 -0.3656 1.2355 0.1629 24381TIP3 H244043 11.188 6.073 0.546 -0.2775 0.9487 0.3806 24382TIP3 OH244044 4.525 1.783 2.688 0.0525 -0.3647 0.0545 24382TIP3 H144045 4.498 1.823 2.605 -0.0308 1.6778 0.9876 24382TIP3 H244046 4.445 1.779 2.740 0.3535 -0.2755 0.5320 24383TIP3 OH244047 7.215 0.711 1.255 0.0880 -0.0562 -0.4697 24383TIP3 H144048 7.179 0.630 1.292 2.1496 -0.8549 -0.1071 24383TIP3 H244049 7.308 0.710 1.279 0.4955 1.6836 -1.7554 24384TIP3 OH244050 5.554 7.949 10.835 0.0397 0.2468 -0.1229 24384TIP3 H144051 5.647 7.959 10.817 0.4702 -0.8598 1.3232 24384TIP3 H244052 5.522 7.894 10.763 1.4750 -3.0806 1.5919 24385TIP3 OH244053 2.222 1.273 4.446 0.3329 -0.0438 0.0337 24385TIP3 H144054 2.165 1.242 4.517 -0.5725 1.6776 0.1116 24385TIP3 H244055 2.277 1.340 4.487 0.3464 0.4048 -0.7001 24386TIP3 OH244056 8.059 5.088 1.009 0.2083 -0.1805 -0.4013 24386TIP3 H144057 8.148 5.056 0.992 -0.4855 -0.8443 -3.2117 24386TIP3 H244058 8.047 5.160 0.948 -1.0910 0.1066 0.1617 24387TIP3 OH244059 6.408 3.601 3.997 0.6517 -0.3255 0.4155 24387TIP3 H144060 6.499 3.612 4.024 0.5509 1.2805 0.1943 24387TIP3 H244061 6.409 3.617 3.903 0.1412 -0.3047 0.4117 24388TIP3 OH244062 4.553 5.541 4.154 -0.4506 0.0730 -0.4793 24388TIP3 H144063 4.505 5.472 4.108 1.4381 -0.7261 -1.3207 24388TIP3 H244064 4.496 5.564 4.228 -1.5411 -1.7037 -0.7052 24389TIP3 OH244065 7.369 3.660 4.316 -0.7229 0.3544 -0.0848 24389TIP3 H144066 7.350 3.639 4.225 -1.8403 -0.5604 0.3453 24389TIP3 H244067 7.438 3.599 4.341 -0.6020 0.4262 -0.2462 24390TIP3 OH244068 8.942 9.454 3.581 -0.3202 -0.1936 0.1425 24390TIP3 H144069 8.911 9.514 3.650 -0.2481 -0.3243 0.2898 24390TIP3 H244070 9.023 9.494 3.549 -1.3675 0.9180 -1.2499 24391TIP3 OH244071 5.056 11.611 1.183 0.3939 0.6429 0.4473 24391TIP3 H144072 4.966 11.588 1.159 0.9869 -1.0476 -0.3098 24391TIP3 H244073 5.096 11.641 1.102 0.2639 2.3641 0.9873 24392TIP3 OH244074 11.845 7.172 15.344 0.2048 -0.0006 -0.6445 24392TIP3 H144075 11.790 7.102 15.309 -0.3143 0.6259 -1.1058 24392TIP3 H244076 11.783 7.236 15.377 0.6802 0.0197 0.2455 24393TIP3 OH244077 11.290 5.374 9.904 -0.1281 -0.0282 -0.7079 24393TIP3 H144078 11.298 5.411 9.816 0.1236 -1.9055 -1.5135 24393TIP3 H244079 11.277 5.280 9.890 1.8578 -0.6980 1.2757 24394TIP3 OH244080 11.564 1.870 13.664 -0.8524 0.1179 -0.3540 24394TIP3 H144081 11.516 1.787 13.665 -2.0114 0.7392 -1.4417 24394TIP3 H244082 11.496 1.937 13.670 0.1724 1.0498 3.1336 24395TIP3 OH244083 1.207 5.875 1.646 -0.0751 0.5319 -0.8561 24395TIP3 H144084 1.179 5.851 1.735 0.1146 1.1551 -0.6199 24395TIP3 H244085 1.126 5.899 1.601 -0.1543 0.3627 -0.8049 24396TIP3 OH244086 5.476 4.991 11.337 -0.3060 -0.1463 -0.1157 24396TIP3 H144087 5.563 5.031 11.343 -0.6201 0.3804 1.3012 24396TIP3 H244088 5.415 5.063 11.352 -0.9836 -0.5764 -0.7318 24397TIP3 OH244089 2.679 5.410 0.360 -0.1302 -0.4162 0.2573 24397TIP3 H144090 2.661 5.497 0.323 -0.3943 -0.8666 -0.6862 24397TIP3 H244091 2.639 5.349 0.299 -2.4461 -1.1457 2.3417 24398TIP3 OH244092 2.527 1.678 13.886 0.6140 -0.1805 -0.5620 24398TIP3 H144093 2.442 1.656 13.925 0.0895 -0.8252 -2.0258 24398TIP3 H244094 2.512 1.760 13.839 1.2849 0.6700 0.6324 24399TIP3 OH244095 11.279 2.575 4.718 -0.0580 -0.8985 -0.4046 24399TIP3 H144096 11.214 2.542 4.657 0.6829 -1.1898 -1.0605 24399TIP3 H244097 11.363 2.554 4.677 0.4770 1.6815 -0.7796 24400TIP3 OH244098 10.878 5.591 5.129 0.4698 -0.4566 0.1796 24400TIP3 H144099 10.905 5.582 5.221 -0.5021 0.8880 0.6236 24400TIP3 H244100 10.787 5.560 5.128 0.7334 -1.2666 -0.5255 24401TIP3 OH244101 2.275 11.484 11.996 0.0893 0.7109 -0.3388 24401TIP3 H144102 2.365 11.455 12.011 -0.3372 -1.0975 -1.0158 24401TIP3 H244103 2.278 11.529 11.912 0.3954 0.7860 -0.2883 24402TIP3 OH244104 0.307 5.478 10.694 0.1941 -0.3560 0.4153 24402TIP3 H144105 0.242 5.456 10.760 -1.4383 -0.3076 -1.0870 24402TIP3 H244106 0.389 5.487 10.742 -1.1592 1.0184 2.6286 24403TIP3 OH244107 2.671 7.010 13.472 0.2381 0.1806 0.0706 24403TIP3 H144108 2.738 7.076 13.454 0.6391 -0.6247 -1.5895 24403TIP3 H244109 2.691 6.939 13.411 -2.1411 -0.0920 -0.4604 24404TIP3 OH244110 9.716 0.922 12.842 -0.9013 0.3490 0.0689 24404TIP3 H144111 9.645 0.899 12.783 -0.0806 1.4504 -1.4282 24404TIP3 H244112 9.684 0.999 12.890 -1.0683 0.2773 0.0728 24405TIP3 OH244113 8.154 4.897 2.880 0.1687 -0.0313 -0.4751 24405TIP3 H144114 8.112 4.857 2.956 -0.0657 -0.7361 -0.9670 24405TIP3 H244115 8.225 4.949 2.917 -0.8457 0.8256 0.3386 24406TIP3 OH244116 4.153 1.593 14.374 0.4660 0.1981 -0.1168 24406TIP3 H144117 4.166 1.515 14.428 -0.4655 -0.4672 -0.8361 24406TIP3 H244118 4.175 1.666 14.433 -0.8110 -0.4918 1.2829 24407TIP3 OH244119 10.805 4.896 13.867 -0.3500 0.3291 -0.5847 24407TIP3 H144120 10.853 4.932 13.792 0.8855 0.3912 0.2098 24407TIP3 H244121 10.867 4.900 13.940 -1.0150 -1.1394 0.1068 24408TIP3 OH244122 4.369 11.152 13.103 0.0773 -0.2428 -0.4670 24408TIP3 H144123 4.407 11.231 13.142 -0.2543 0.9267 -2.4293 24408TIP3 H244124 4.324 11.109 13.176 3.4502 -0.7085 1.5512 24409TIP3 OH244125 6.431 0.430 14.351 0.3877 0.5780 0.0244 24409TIP3 H144126 6.481 0.428 14.269 2.0835 1.0541 0.9909 24409TIP3 H244127 6.488 0.385 14.414 -0.6744 0.6399 1.0468 24410TIP3 OH244128 2.646 8.170 0.194 0.6749 0.2991 0.0266 24410TIP3 H144129 2.683 8.255 0.168 -0.6813 1.4376 1.6044 24410TIP3 H244130 2.722 8.118 0.220 1.4098 1.8576 1.2117 24411TIP3 OH244131 7.162 10.113 4.863 0.7478 -0.4440 -0.5002 24411TIP3 H144132 7.166 10.134 4.769 -0.3084 -2.1714 -0.9838 24411TIP3 H244133 7.189 10.021 4.867 1.6518 -0.1400 1.0283 24412TIP3 OH244134 10.262 4.301 3.316 -0.4478 -0.1138 -0.2565 24412TIP3 H144135 10.334 4.240 3.332 -0.6332 -0.4877 -0.8059 24412TIP3 H244136 10.296 4.364 3.254 -1.0450 -1.1980 -1.7522 24413TIP3 OH244137 3.321 2.475 12.325 -0.1745 -0.2317 -0.3145 24413TIP3 H144138 3.262 2.448 12.396 -0.3536 -1.5008 -0.9328 24413TIP3 H244139 3.264 2.489 12.250 -0.0466 1.6068 -0.1207 24414TIP3 OH244140 7.902 2.505 12.127 -0.2529 -0.0935 -0.0937 24414TIP3 H144141 7.907 2.549 12.042 0.4478 1.0651 0.5289 24414TIP3 H244142 7.976 2.444 12.126 0.3251 0.6067 0.0650 24415TIP3 OH244143 10.938 10.984 9.706 0.4082 -0.2666 0.3489 24415TIP3 H144144 10.928 11.066 9.755 0.7598 -0.6819 1.1432 24415TIP3 H244145 11.000 11.006 9.637 1.0188 -0.0168 0.9573 24416TIP3 OH244146 1.500 5.694 12.213 0.2297 -0.6110 0.5416 24416TIP3 H144147 1.458 5.656 12.136 -1.5834 1.1097 0.6116 24416TIP3 H244148 1.433 5.693 12.281 1.0564 0.0099 1.3987 24417TIP3 OH244149 0.113 11.723 13.430 0.5424 0.5057 -0.2769 24417TIP3 H144150 0.075 11.719 13.518 -0.9920 -1.4115 -0.9310 24417TIP3 H244151 0.037 11.733 13.372 1.3740 0.2214 -1.4539 24418TIP3 OH244152 12.020 11.142 4.897 0.0604 0.0212 0.2332 24418TIP3 H144153 12.088 11.094 4.944 -1.0274 -1.4252 0.3740 24418TIP3 H244154 12.055 11.155 4.809 -0.3783 -2.8630 -0.4643 24419TIP3 OH244155 2.712 8.948 5.508 0.2125 -0.4021 -0.3009 24419TIP3 H144156 2.789 8.958 5.452 -0.0076 -0.9802 -0.7223 24419TIP3 H244157 2.741 8.976 5.594 0.9023 -0.6241 -0.4538 24420TIP3 OH244158 2.758 11.045 5.219 -0.0279 -0.0298 -0.1917 24420TIP3 H144159 2.714 10.962 5.240 -0.3374 -0.1846 -1.4095 24420TIP3 H244160 2.740 11.060 5.126 -2.0735 2.6236 0.4874 24421TIP3 OH244161 0.754 1.575 15.418 0.3233 -0.0890 -0.3607 24421TIP3 H144162 0.846 1.582 15.393 0.4009 -0.0525 -0.0749 24421TIP3 H244163 0.747 1.488 15.459 0.7105 0.7097 1.5125 24422TIP3 OH244164 4.332 2.809 10.393 -0.3054 -0.4707 0.0457 24422TIP3 H144165 4.407 2.867 10.405 -0.5336 -0.3093 0.7380 24422TIP3 H244166 4.276 2.825 10.469 -0.4565 -1.4750 0.1598 24423TIP3 OH244167 9.914 0.014 12.523 1.1799 -0.7374 0.2310 24423TIP3 H144168 9.936 0.066 12.445 -1.3309 -1.3322 -0.9887 24423TIP3 H244169 9.981 12.070 12.526 0.3809 -1.7820 -2.5577 24424TIP3 OH244170 7.895 9.755 0.412 0.3848 0.3656 -0.2733 24424TIP3 H144171 7.945 9.795 0.483 -1.4697 -2.8438 3.2491 24424TIP3 H244172 7.804 9.778 0.431 -0.1103 0.1554 -2.2160 24425TIP3 OH244173 3.153 9.111 0.042 -0.4404 0.6069 0.1056 24425TIP3 H144174 3.201 9.141 0.119 -1.2704 2.2147 0.0386 24425TIP3 H244175 3.179 9.172 15.433 -0.9409 0.1916 -0.4547 24426TIP3 OH244176 2.363 3.373 5.515 0.0871 0.3168 0.0317 24426TIP3 H144177 2.289 3.377 5.575 1.6065 2.6116 1.9792 24426TIP3 H244178 2.333 3.420 5.436 -1.3342 -1.1302 -0.3294 24427TIP3 OH244179 3.980 3.172 14.278 -0.1738 -0.0092 -0.3115 24427TIP3 H144180 4.037 3.219 14.216 0.2101 -1.6137 -1.2165 24427TIP3 H244181 4.015 3.195 14.364 0.2392 1.0490 -0.7457 24428TIP3 OH244182 4.167 3.238 5.107 -0.7602 -0.1040 -0.3244 24428TIP3 H144183 4.118 3.182 5.047 0.3589 -1.7554 0.2455 24428TIP3 H244184 4.232 3.180 5.147 0.6027 1.6429 0.1341 24429TIP3 OH244185 8.114 9.906 10.317 -0.1713 0.5432 -0.0769 24429TIP3 H144186 8.059 9.836 10.282 0.9274 -0.9706 1.0370 24429TIP3 H244187 8.053 9.969 10.355 -1.1942 0.2209 -1.1203 24430TIP3 OH244188 2.649 5.889 12.613 0.2415 0.1885 0.2978 24430TIP3 H144189 2.657 5.897 12.708 0.1689 -0.9027 0.4131 24430TIP3 H244190 2.659 5.978 12.580 2.0621 0.3487 1.1895 24431TIP3 OH244191 5.353 2.973 1.127 -0.2671 0.2215 0.6309 24431TIP3 H144192 5.315 2.886 1.114 0.1093 0.3041 -1.2592 24431TIP3 H244193 5.448 2.958 1.127 -0.2046 0.6104 0.4339 24432TIP3 OH244194 2.145 6.940 2.663 -0.1061 0.1662 -0.1627 24432TIP3 H144195 2.203 6.992 2.718 0.0079 0.1629 -0.2782 24432TIP3 H244196 2.177 6.850 2.672 0.3237 0.2582 -0.7479 24433TIP3 OH244197 7.891 11.959 14.937 -0.3066 0.3508 -0.3212 24433TIP3 H144198 7.967 11.913 14.903 -0.0402 1.0617 -0.7080 24433TIP3 H244199 7.819 11.933 14.879 -0.1874 0.2988 -0.4467 24434TIP3 OH244200 8.139 8.895 3.853 0.3533 -0.6979 -0.0318 24434TIP3 H144201 8.083 8.971 3.868 0.7324 -0.3634 -0.2955 24434TIP3 H244202 8.153 8.857 3.940 -1.3496 -1.5606 -0.0881 24435TIP3 OH244203 9.256 10.073 13.892 0.2620 -0.0009 0.1861 24435TIP3 H144204 9.240 10.115 13.807 0.9726 0.4876 0.2845 24435TIP3 H244205 9.261 10.146 13.954 -0.1773 -0.3513 0.6424 24436TIP3 OH244206 4.857 4.505 14.868 0.1823 0.1266 -0.2779 24436TIP3 H144207 4.884 4.588 14.827 1.1205 -1.0643 -2.2093 24436TIP3 H244208 4.765 4.520 14.893 0.0938 1.5053 -1.2955 24437TIP3 OH244209 5.950 9.471 3.963 0.0382 -0.7976 -0.0422 24437TIP3 H144210 5.990 9.384 3.965 -0.6605 -1.1499 3.1011 24437TIP3 H244211 6.023 9.531 3.948 0.8234 -1.7662 -0.1787 24438TIP3 OH244212 1.924 5.533 10.973 -0.3266 -0.0240 0.0159 24438TIP3 H144213 2.002 5.551 10.921 -0.7897 1.5789 -0.1975 24438TIP3 H244214 1.912 5.439 10.968 2.1672 -0.4617 0.9143 24439TIP3 OH244215 6.211 0.493 4.521 0.0754 -0.2392 0.5958 24439TIP3 H144216 6.294 0.521 4.483 0.2486 0.0485 1.1803 24439TIP3 H244217 6.231 0.472 4.612 0.0010 -2.4732 0.1625 24440TIP3 OH244218 5.398 3.349 0.905 -0.0037 -0.1610 0.2511 24440TIP3 H144219 5.474 3.399 0.875 4.2240 -5.8067 -0.2084 24440TIP3 H244220 5.363 3.308 0.826 0.9397 -2.7230 1.0458 24441TIP3 OH244221 7.983 8.269 13.705 0.0079 -0.6805 -0.5912 24441TIP3 H144222 7.963 8.360 13.685 0.9307 0.3879 2.6663 24441TIP3 H244223 7.906 8.236 13.751 0.5979 -0.6845 0.4497 24442TIP3 OH244224 11.724 7.975 10.123 0.2712 -0.0291 0.7217 24442TIP3 H144225 11.752 7.980 10.031 0.0476 0.4700 0.6728 24442TIP3 H244226 11.731 8.065 10.154 0.0397 -0.1422 1.1044 24443TIP3 OH244227 10.951 1.499 14.739 -0.0915 0.7389 0.2137 24443TIP3 H144228 11.041 1.515 14.712 0.1941 -0.7336 0.2164 24443TIP3 H244229 10.909 1.585 14.734 1.6655 1.7440 1.6625 24444TIP3 OH244230 5.766 9.763 10.843 -0.2667 -0.0546 -0.2839 24444TIP3 H144231 5.758 9.668 10.834 1.2588 -0.4320 1.6413 24444TIP3 H244232 5.690 9.788 10.896 0.1117 -0.4377 0.4483 24445TIP3 OH244233 8.928 2.079 9.835 0.2368 -0.1134 -0.3622 24445TIP3 H144234 8.971 2.161 9.810 0.9018 -0.0983 0.7650 24445TIP3 H244235 8.984 2.042 9.903 -1.2728 -0.3333 0.8180 24446TIP3 OH244236 0.614 0.908 5.218 -0.3566 0.5836 0.1163 24446TIP3 H144237 0.640 0.990 5.176 -0.4744 0.1728 -0.7863 24446TIP3 H244238 0.536 0.881 5.170 0.1867 -0.5008 -0.1920 24447TIP3 OH244239 7.397 3.521 14.246 0.1497 -0.2548 -0.2033 24447TIP3 H144240 7.485 3.489 14.263 0.3985 1.0687 1.3017 24447TIP3 H244241 7.342 3.474 14.308 0.0193 -0.0641 -0.1741 24448TIP3 OH244242 0.780 3.512 10.554 0.1908 0.1934 0.3547 24448TIP3 H144243 0.767 3.546 10.642 1.0248 0.2515 0.4588 24448TIP3 H244244 0.861 3.462 10.559 0.0853 -0.0585 -0.3109 24449TIP3 OH244245 6.706 6.643 11.990 -0.3753 -0.1518 0.3169 24449TIP3 H144246 6.665 6.673 12.072 -0.0841 -2.8776 1.5724 24449TIP3 H244247 6.722 6.550 12.005 4.3188 0.2505 -0.9247 24450TIP3 OH244248 2.866 1.949 0.684 0.4269 -0.3363 0.1204 24450TIP3 H144249 2.827 1.921 0.767 0.1327 -0.6968 -0.1390 24450TIP3 H244250 2.794 1.990 0.636 0.6556 0.0976 0.1419 24451TIP3 OH244251 9.879 9.996 0.156 -0.2145 0.0911 0.1595 24451TIP3 H144252 9.828 10.059 0.206 -0.0200 0.7217 -0.4260 24451TIP3 H244253 9.955 9.977 0.211 -0.8065 -0.4606 0.8079 24452TIP3 OH244254 0.786 3.605 14.190 0.8175 0.8926 -0.2076 24452TIP3 H144255 0.707 3.554 14.172 -1.7091 2.6511 4.1519 24452TIP3 H244256 0.857 3.541 14.190 -1.3696 -1.7192 0.0819 24453TIP3 OH244257 3.506 5.688 12.418 -0.2445 -0.3457 -0.4367 24453TIP3 H144258 3.537 5.777 12.401 -1.3738 -0.1341 -1.5177 24453TIP3 H244259 3.543 5.636 12.346 1.9685 -1.1757 1.1923 24454TIP3 OH244260 11.598 0.662 14.183 0.1516 0.2707 0.1968 24454TIP3 H144261 11.515 0.633 14.220 -0.4442 -1.0773 -2.0049 24454TIP3 H244262 11.662 0.648 14.252 -1.1541 -0.4885 1.2862 24455TIP3 OH244263 6.610 0.186 10.012 -0.5458 0.0783 -0.1030 24455TIP3 H144264 6.633 0.094 9.999 -0.1512 0.4749 -2.5405 24455TIP3 H244265 6.546 0.206 9.944 0.9219 2.1380 -0.9780 24456TIP3 OH244266 11.981 8.844 3.096 -0.0617 0.1404 0.3645 24456TIP3 H144267 11.923 8.782 3.051 2.4327 -1.6580 -0.6572 24456TIP3 H244268 12.058 8.792 3.119 2.0586 2.7961 -0.2089 24457TIP3 OH244269 2.832 5.332 11.704 0.0822 0.5064 0.5642 24457TIP3 H144270 2.753 5.349 11.654 0.9122 2.1955 -0.2665 24457TIP3 H244271 2.806 5.266 11.768 -1.5168 -0.2853 -0.8136 24458TIP3 OH244272 10.528 7.955 4.375 -0.0883 -0.2282 0.2415 24458TIP3 H144273 10.517 7.923 4.465 -1.1585 -0.5313 0.0197 24458TIP3 H244274 10.532 8.050 4.384 -2.8753 -0.0267 0.4334 24459TIP3 OH244275 1.242 10.182 9.867 -0.1980 0.0342 -0.3533 24459TIP3 H144276 1.181 10.135 9.924 0.3964 -0.4448 -0.1040 24459TIP3 H244277 1.213 10.160 9.778 -0.1569 -0.4974 -0.2381 24460TIP3 OH244278 4.504 1.818 4.404 -0.0017 -0.5714 -0.3710 24460TIP3 H144279 4.429 1.872 4.427 1.1787 0.8343 0.3979 24460TIP3 H244280 4.522 1.766 4.482 -0.9367 -1.8839 -0.9994 24461TIP3 OH244281 8.765 7.669 1.298 -0.3971 -0.4256 0.0238 24461TIP3 H144282 8.738 7.756 1.269 -1.0573 -1.5737 -3.1888 24461TIP3 H244283 8.810 7.684 1.381 -0.7830 2.9112 -0.2545 24462TIP3 OH244284 8.449 9.286 11.171 0.5164 -0.3551 0.0736 24462TIP3 H144285 8.527 9.231 11.164 1.5138 0.9107 0.7450 24462TIP3 H244286 8.379 9.225 11.197 1.1465 -1.5877 -0.9983 24463TIP3 OH244287 10.805 11.193 13.702 -1.1915 0.1975 -0.4292 24463TIP3 H144288 10.758 11.150 13.773 -0.4287 0.6392 0.3491 24463TIP3 H244289 10.895 11.200 13.732 -0.7974 0.1791 -1.5401 24464TIP3 OH244290 0.101 9.677 13.900 -0.1083 0.0713 -0.1404 24464TIP3 H144291 0.105 9.654 13.993 1.1624 0.1232 -0.1702 24464TIP3 H244292 0.153 9.610 13.856 -1.8795 -0.8107 -1.0191 24465TIP3 OH244293 7.598 5.141 9.968 0.4289 -0.6406 0.2912 24465TIP3 H144294 7.636 5.174 9.886 -1.6651 -0.8196 -0.8354 24465TIP3 H244295 7.640 5.056 9.981 -0.5035 -1.4736 -1.6742 24466TIP3 OH244296 0.889 10.802 9.766 0.0176 -0.0556 0.3656 24466TIP3 H144297 0.883 10.730 9.704 -0.4897 -0.1581 0.5358 24466TIP3 H244298 0.978 10.795 9.801 0.8065 0.7984 -1.3025 24467TIP3 OH244299 4.058 1.480 10.386 -0.5138 -0.2272 0.3606 24467TIP3 H144300 4.035 1.529 10.465 1.0793 1.9668 -0.4135 24467TIP3 H244301 4.152 1.498 10.375 -0.2657 -2.1308 -0.9454 24468TIP3 OH244302 2.923 10.165 15.064 -0.1649 -0.1243 0.3747 24468TIP3 H144303 2.975 10.140 14.988 -0.2196 -1.6180 0.7941 24468TIP3 H244304 2.986 10.208 15.122 0.3681 -0.8657 0.3694 24469TIP3 OH244305 2.857 4.562 13.334 -0.8317 -0.2062 -0.4207 24469TIP3 H144306 2.844 4.651 13.300 -0.8802 0.0772 0.3237 24469TIP3 H244307 2.777 4.543 13.384 0.1705 0.3004 1.4855 24470TIP3 OH244308 4.386 4.413 1.494 0.2698 0.6317 0.2237 24470TIP3 H144309 4.368 4.437 1.585 2.3051 1.0613 0.5510 24470TIP3 H244310 4.475 4.379 1.495 -1.0425 -3.3851 -0.9049 24471TIP3 OH244311 0.820 5.053 0.023 0.2369 0.1919 -0.1319 24471TIP3 H144312 0.901 5.007 0.043 0.8348 0.8619 -0.9291 24471TIP3 H244313 0.762 4.985 15.449 0.7483 -0.1495 -0.3303 24472TIP3 OH244314 10.310 0.480 10.153 -0.2520 0.0371 -0.0364 24472TIP3 H144315 10.239 0.537 10.182 0.9822 0.7734 1.7496 24472TIP3 H244316 10.276 0.391 10.160 -1.4025 0.4351 -0.4690 24473TIP3 OH244317 4.084 11.871 1.344 0.8135 -0.1218 0.1514 24473TIP3 H144318 4.152 11.847 1.281 0.7929 -0.9859 0.4474 24473TIP3 H244319 4.129 11.875 1.428 0.4777 -0.8849 0.3798 24474TIP3 OH244320 1.767 5.181 12.956 0.2532 -0.3415 0.2456 24474TIP3 H144321 1.738 5.265 12.919 0.4109 -0.5714 -0.4025 24474TIP3 H244322 1.843 5.157 12.904 -0.9541 -1.8772 -0.9242 24475TIP3 OH244323 0.045 1.188 13.716 -0.1425 1.3774 0.4792 24475TIP3 H144324 0.057 1.133 13.793 2.0275 2.0258 0.6499 24475TIP3 H244325 12.112 1.136 13.659 -0.6258 0.2837 1.8958 24476TIP3 OH244326 5.290 4.112 1.296 -0.3672 -0.1449 -0.2045 24476TIP3 H144327 5.289 4.027 1.341 -1.2353 0.3426 0.7342 24476TIP3 H244328 5.299 4.176 1.367 -1.3645 0.6221 -0.7488 24477TIP3 OH244329 6.317 11.066 3.049 0.0358 0.3759 1.0332 24477TIP3 H144330 6.334 11.160 3.056 -1.9366 0.7335 1.7887 24477TIP3 H244331 6.248 11.050 3.114 -0.0925 -1.4812 0.4854 24478TIP3 OH244332 3.060 8.950 5.073 0.4249 0.0537 0.0229 24478TIP3 H144333 3.023 8.921 5.156 0.1835 -0.4360 -0.2490 24478TIP3 H244334 3.107 9.030 5.094 1.3108 -0.6494 0.8473 24479TIP3 OH244335 7.137 11.741 11.471 0.5445 -0.0214 0.4348 24479TIP3 H144336 7.118 11.833 11.453 1.1705 -0.0692 -0.5843 24479TIP3 H244337 7.091 11.694 11.402 3.4512 -0.1934 -1.6016 24480TIP3 OH244338 2.192 7.657 2.480 -0.4192 -0.0673 0.0411 24480TIP3 H144339 2.155 7.609 2.555 0.4125 0.0648 0.5558 24480TIP3 H244340 2.159 7.747 2.491 0.2212 0.1041 0.6266 24481TIP3 OH244341 6.889 9.422 5.777 -0.0555 0.0725 -0.3784 24481TIP3 H144342 6.823 9.395 5.713 -1.0770 1.9154 -0.1845 24481TIP3 H244343 6.847 9.493 5.825 0.4793 -1.4967 2.6768 24482TIP3 OH244344 0.164 10.760 4.195 -0.5716 0.0028 0.1599 24482TIP3 H144345 0.159 10.825 4.265 2.7631 -0.4418 0.9705 24482TIP3 H244346 0.140 10.677 4.238 -0.3115 0.0055 0.3114 24483TIP3 OH244347 11.430 10.839 10.489 -0.2971 -0.0511 -0.5147 24483TIP3 H144348 11.375 10.859 10.564 -0.5059 0.4415 -0.7939 24483TIP3 H244349 11.474 10.922 10.469 -0.7532 0.0046 -1.3416 24484TIP3 OH244350 1.009 0.406 12.154 0.2720 -0.5914 0.0806 24484TIP3 H144351 0.952 0.479 12.178 2.0406 0.5876 0.8436 24484TIP3 H244352 0.987 0.389 12.062 -0.9749 0.1152 0.2214 24485TIP3 OH244353 3.497 8.918 4.686 -0.1030 -0.1224 -0.4051 24485TIP3 H144354 3.578 8.958 4.655 -0.4738 -0.2994 -1.6581 24485TIP3 H244355 3.520 8.827 4.706 0.0908 -0.0718 -0.4061 24486TIP3 OH244356 9.463 10.923 14.072 -0.2365 -0.0399 -0.1133 24486TIP3 H144357 9.469 10.992 14.006 -2.1586 -0.8319 -1.1935 24486TIP3 H244358 9.452 10.843 14.022 1.8319 -1.1836 1.1237 24487TIP3 OH244359 3.465 10.883 3.189 0.3751 -0.2778 0.5424 24487TIP3 H144360 3.475 10.964 3.141 0.3471 -0.3514 0.4124 24487TIP3 H244361 3.443 10.818 3.123 -3.0007 0.2401 1.0134 24488TIP3 OH244362 5.844 1.479 1.516 -0.5711 -0.1669 -0.0056 24488TIP3 H144363 5.755 1.469 1.549 -0.4682 -0.8473 0.0876 24488TIP3 H244364 5.861 1.397 1.469 -0.0861 0.0688 -0.2476 24489TIP3 OH244365 9.750 5.564 1.244 -0.1280 0.0781 0.1515 24489TIP3 H144366 9.733 5.501 1.174 -0.3171 1.4201 -1.0623 24489TIP3 H244367 9.668 5.613 1.253 0.1626 0.4715 0.7340 24490TIP3 OH244368 2.216 9.511 13.552 0.2996 -0.6656 -0.2508 24490TIP3 H144369 2.174 9.596 13.570 2.8892 0.6343 0.2477 24490TIP3 H244370 2.271 9.528 13.476 0.1401 -2.1918 -0.7173 24491TIP3 OH244371 3.126 10.343 15.107 -0.2528 -0.0828 0.1019 24491TIP3 H144372 3.219 10.367 15.105 0.0208 -1.0932 -1.2688 24491TIP3 H244373 3.084 10.403 15.046 -0.6084 0.6924 1.0864 24492TIP3 OH244374 1.722 11.882 13.631 0.2383 -0.2137 -0.2728 24492TIP3 H144375 1.706 11.966 13.673 1.5635 0.8391 -1.7547 24492TIP3 H244376 1.660 11.877 13.559 0.5681 -0.2141 -0.5621 24493TIP3 OH244377 4.952 0.993 11.706 -0.2043 0.2995 0.2327 24493TIP3 H144378 4.895 0.942 11.764 0.0534 0.8636 0.9946 24493TIP3 H244379 5.032 1.007 11.756 -0.6187 2.2620 0.4497 24494TIP3 OH244380 11.845 11.307 11.115 -0.0023 -0.2321 0.4438 24494TIP3 H144381 11.764 11.351 11.139 -1.4448 -2.7815 0.6012 24494TIP3 H244382 11.885 11.283 11.199 0.3660 0.0722 0.3568 24495TIP3 OH244383 8.808 5.992 0.306 -0.2396 -0.5410 -0.0295 24495TIP3 H144384 8.715 5.980 0.287 0.1918 -2.6761 -1.1733 24495TIP3 H244385 8.850 5.990 0.220 1.0786 -2.1254 0.6058 24496TIP3 OH244386 11.828 3.960 3.112 -0.3596 -0.2775 -0.2900 24496TIP3 H144387 11.904 4.017 3.099 -0.0762 -0.9306 -1.7212 24496TIP3 H244388 11.790 3.950 3.024 -0.3901 -2.2650 -0.1036 24497TIP3 OH244389 10.587 10.263 13.030 0.8453 0.3433 0.2647 24497TIP3 H144390 10.661 10.274 13.090 2.1628 -0.3228 -1.1809 24497TIP3 H244391 10.522 10.215 13.081 1.9685 -0.2781 1.1385 24498TIP3 OH244392 9.950 5.913 1.331 0.1500 -0.4529 -0.2985 24498TIP3 H144393 10.023 5.928 1.271 0.7136 -0.0758 0.4627 24498TIP3 H244394 9.880 5.968 1.298 0.8673 0.7228 0.1022 24499TIP3 OH244395 9.422 12.021 8.831 0.6158 -0.1127 0.1516 24499TIP3 H144396 9.407 11.937 8.874 -0.0561 1.3292 2.9912 24499TIP3 H244397 9.346 12.034 8.775 -0.7017 -0.1962 1.8513 24500TIP3 OH244398 3.854 10.471 5.019 -0.0427 -0.2948 -0.2836 24500TIP3 H144399 3.866 10.383 5.053 -0.2430 0.0410 0.7055 24500TIP3 H244400 3.762 10.491 5.038 -0.0223 0.0834 -0.5836 24501TIP3 OH244401 6.095 0.131 2.876 0.1072 0.3384 -0.3655 24501TIP3 H144402 6.005 0.149 2.848 -0.4478 0.1965 1.1795 24501TIP3 H244403 6.140 0.215 2.868 -0.0945 0.3599 -1.3534 24502TIP3 OH244404 3.786 7.658 2.378 0.0331 0.2729 0.0021 24502TIP3 H144405 3.775 7.578 2.327 0.8667 0.9027 -1.2251 24502TIP3 H244406 3.733 7.723 2.332 1.1573 0.9641 -0.3761 24503TIP3 OH244407 2.736 3.725 12.482 0.1213 0.1025 0.0394 24503TIP3 H144408 2.644 3.737 12.459 0.3515 0.8799 -0.5155 24503TIP3 H244409 2.751 3.789 12.552 -0.4149 -1.8145 1.9948 24504TIP3 OH244410 6.292 4.343 5.506 0.1538 0.2351 -0.2564 24504TIP3 H144411 6.235 4.266 5.498 2.0390 -1.1849 -1.0043 24504TIP3 H244412 6.323 4.340 5.597 0.4357 -0.0761 -0.3589 24505TIP3 OH244413 11.424 3.664 10.109 -0.2761 -0.2437 0.1443 24505TIP3 H144414 11.356 3.627 10.165 0.2264 -2.4226 -0.5815 24505TIP3 H244415 11.376 3.705 10.036 -0.8275 -0.9308 0.1154 24506TIP3 OH244416 8.731 0.276 12.331 0.1754 0.7027 -0.8633 24506TIP3 H144417 8.670 0.211 12.297 -0.2154 -0.3051 1.5553 24506TIP3 H244418 8.676 0.343 12.370 0.5112 -0.3437 1.5792 24507TIP3 OH244419 7.147 10.761 3.346 0.1848 0.1250 -0.3487 24507TIP3 H144420 7.143 10.693 3.413 -1.6826 -1.0205 -1.5433 24507TIP3 H244421 7.095 10.833 3.381 -0.1664 -0.1753 -0.2453 24508TIP3 OH244422 4.631 3.754 0.655 -0.5810 -0.0964 0.3742 24508TIP3 H144423 4.672 3.677 0.614 0.4713 -0.1545 1.4683 24508TIP3 H244424 4.544 3.724 0.682 -0.2969 -0.8217 0.5029 24509TIP3 OH244425 6.118 8.864 15.132 -0.4345 0.2549 0.4316 24509TIP3 H144426 6.114 8.834 15.223 -0.6661 -0.1970 0.2799 24509TIP3 H244427 6.124 8.783 15.081 1.7685 0.5498 0.1223 24510TIP3 OH244428 2.770 3.847 11.478 -0.7038 -0.3118 -0.4161 24510TIP3 H144429 2.717 3.814 11.405 -3.5028 -0.1453 1.3998 24510TIP3 H244430 2.732 3.932 11.499 -1.3141 -1.1888 2.4399 24511TIP3 OH244431 5.136 4.110 11.495 -0.0727 0.2573 0.0140 24511TIP3 H144432 5.188 4.129 11.417 -0.9595 0.5816 -0.5173 24511TIP3 H244433 5.118 4.016 11.489 -0.9554 0.4574 -0.7101 24512TIP3 OH244434 5.217 3.312 5.117 0.0811 0.6860 -0.1681 24512TIP3 H144435 5.163 3.362 5.178 0.1286 -1.0075 1.3287 24512TIP3 H244436 5.273 3.258 5.173 0.4842 -0.5619 -1.7208 24513TIP3 OH244437 5.843 5.259 0.826 -0.2403 0.1334 -0.0017 24513TIP3 H144438 5.825 5.344 0.787 -0.7600 -0.5841 -1.3959 24513TIP3 H244439 5.797 5.260 0.910 -0.7494 0.9853 -0.2877 24514TIP3 OH244440 0.341 8.904 15.355 -0.8339 -0.1324 -0.2908 24514TIP3 H144441 0.274 8.956 15.397 -0.8772 0.5396 -1.1710 24514TIP3 H244442 0.407 8.890 15.423 -2.2282 -1.5625 0.8655 24515TIP3 OH244443 6.935 0.947 9.390 0.5883 -0.1952 -0.4127 24515TIP3 H144444 7.001 0.943 9.321 0.2661 0.0776 -0.7429 24515TIP3 H244445 6.854 0.967 9.344 0.1821 -1.0262 -0.0608 24516TIP3 OH244446 3.399 5.095 14.547 0.2251 0.4432 -0.2591 24516TIP3 H144447 3.367 5.102 14.456 -0.0766 -1.8254 -0.3824 24516TIP3 H244448 3.486 5.056 14.538 -0.2322 -0.7898 0.4434 24517TIP3 OH244449 1.893 4.290 12.952 0.1272 0.3465 0.3322 24517TIP3 H144450 1.906 4.231 13.027 0.0761 0.5849 0.5312 24517TIP3 H244451 1.948 4.253 12.883 -1.2899 -0.9875 -0.1426 24518TIP3 OH244452 1.199 5.578 6.128 -0.1126 -0.2787 -0.0094 24518TIP3 H144453 1.216 5.668 6.157 -0.6762 0.0064 -0.5464 24518TIP3 H244454 1.286 5.537 6.127 0.3009 0.5849 -0.8299 24519TIP3 OH244455 4.592 8.291 5.101 -0.4365 -0.1649 -0.3344 24519TIP3 H144456 4.605 8.335 5.185 -0.0544 -0.1662 -0.3916 24519TIP3 H244457 4.546 8.357 5.047 2.4546 1.2199 -1.2971 24520TIP3 OH244458 7.284 4.216 13.517 0.1005 0.0160 0.4562 24520TIP3 H144459 7.199 4.260 13.527 -0.3199 -0.9740 1.5667 24520TIP3 H244460 7.265 4.124 13.536 0.9736 -0.6536 -1.7244 24521TIP3 OH244461 5.918 2.933 3.382 -0.0927 0.1162 0.7248 24521TIP3 H144462 5.868 2.857 3.355 1.9250 -1.2310 0.5329 24521TIP3 H244463 5.866 2.973 3.452 -1.4050 -1.1943 0.5352 24522TIP3 OH244464 8.085 11.033 1.241 -0.1579 0.4367 0.0461 24522TIP3 H144465 8.084 11.065 1.151 -1.6258 -0.3684 -0.2703 24522TIP3 H244466 8.140 11.095 1.288 1.7849 0.1071 -1.6547 24523TIP3 OH244467 5.298 1.355 14.409 0.1194 0.2395 -0.1811 24523TIP3 H144468 5.299 1.290 14.478 1.5969 -1.9568 -2.1081 24523TIP3 H244469 5.206 1.375 14.396 -0.4032 -1.6123 0.3785 24524TIP3 OH244470 8.052 8.814 13.968 -0.1641 0.9691 -0.2301 24524TIP3 H144471 8.090 8.845 14.051 -1.6325 1.8666 0.1479 24524TIP3 H244472 8.127 8.799 13.911 0.7476 3.9745 0.0243 24525TIP3 OH244473 8.092 10.713 11.794 -0.6487 -0.3371 0.1600 24525TIP3 H144474 8.150 10.788 11.793 2.8239 -2.7940 -0.8755 24525TIP3 H244475 8.090 10.685 11.886 -0.5497 0.0120 0.2687 24526TIP3 OH244476 6.684 9.436 2.124 -0.3810 -0.3491 0.3922 24526TIP3 H144477 6.764 9.481 2.152 -0.3905 -1.3561 2.2166 24526TIP3 H244478 6.707 9.396 2.040 0.5113 0.6906 0.1174 24527TIP3 OH244479 0.185 0.236 2.149 0.5329 -0.6453 0.0493 24527TIP3 H144480 0.172 0.173 2.078 1.1639 -2.1430 1.1886 24527TIP3 H244481 0.280 0.238 2.161 0.4840 0.2301 0.3039 24528TIP3 OH244482 7.419 4.119 10.784 -0.0861 0.2562 -0.1075 24528TIP3 H144483 7.353 4.114 10.853 -0.5948 -0.6404 -0.6531 24528TIP3 H244484 7.396 4.198 10.735 0.3375 0.9599 0.7824 24529TIP3 OH244485 7.891 1.280 1.887 0.1676 0.1417 0.7498 24529TIP3 H144486 7.938 1.197 1.879 -1.9213 -1.0112 -0.5483 24529TIP3 H244487 7.894 1.318 1.799 0.9591 1.4120 1.2896 24530TIP3 OH244488 9.131 5.205 12.495 -0.1056 -0.1869 -0.2064 24530TIP3 H144489 9.208 5.247 12.535 -0.4650 1.2873 -1.0168 24530TIP3 H244490 9.084 5.168 12.570 -0.5592 2.1808 0.7608 24531TIP3 OH244491 9.102 4.711 2.645 -0.3077 -0.4945 -0.3557 24531TIP3 H144492 9.130 4.713 2.736 -1.5851 -1.1523 0.0706 24531TIP3 H244493 9.007 4.698 2.648 -0.2272 -1.8620 -1.7726 24532TIP3 OH244494 11.067 9.279 0.243 0.5030 -0.8589 -0.0511 24532TIP3 H144495 10.983 9.241 0.265 -0.3916 1.3941 0.6725 24532TIP3 H244496 11.107 9.302 0.327 0.8839 0.0071 -0.4470 24533TIP3 OH244497 5.660 0.238 9.192 0.1528 -0.6086 0.6414 24533TIP3 H144498 5.635 0.289 9.115 1.5485 -0.6578 0.1334 24533TIP3 H244499 5.608 0.158 9.186 -0.0083 -0.4559 -0.0486 24534TIP3 OH244500 10.438 6.580 13.375 0.6195 0.8037 0.3177 24534TIP3 H144501 10.360 6.549 13.421 0.8431 1.3262 1.0776 24534TIP3 H244502 10.410 6.592 13.284 -0.1193 0.7606 0.5327 24535TIP3 OH244503 0.570 6.196 11.412 -0.4210 -0.1632 0.0521 24535TIP3 H144504 0.635 6.191 11.482 -0.5758 -0.0278 0.2036 24535TIP3 H244505 0.623 6.201 11.332 -0.0403 4.2696 0.3033 24536TIP3 OH244506 4.748 5.653 4.461 -0.1922 -0.0071 0.2732 24536TIP3 H144507 4.707 5.688 4.540 -3.4799 -3.1717 0.2035 24536TIP3 H244508 4.701 5.695 4.389 -1.3234 -1.4236 0.1476 24537TIP3 OH244509 1.293 1.191 11.195 0.5348 0.0458 -0.1979 24537TIP3 H144510 1.218 1.172 11.138 0.2286 2.0750 -0.5342 24537TIP3 H244511 1.255 1.244 11.265 1.3229 -0.5998 0.7425 24538TIP3 OH244512 2.578 3.383 14.806 -0.0766 0.6206 -0.2178 24538TIP3 H144513 2.484 3.368 14.821 0.0453 0.4516 0.3880 24538TIP3 H244514 2.621 3.306 14.843 0.2290 0.0059 -1.7648 24539TIP3 OH244515 3.800 10.770 4.739 -0.5162 -0.3215 0.6793 24539TIP3 H144516 3.734 10.706 4.714 -1.5305 0.8568 0.2598 24539TIP3 H244517 3.859 10.774 4.664 -0.5936 -0.5851 0.6051 24540TIP3 OH244518 4.235 2.783 14.559 0.8276 0.2578 0.0953 24540TIP3 H144519 4.328 2.787 14.538 1.2518 -0.1725 1.7926 24540TIP3 H244520 4.214 2.870 14.593 1.2631 -0.3961 2.1601 24541TIP3 OH244521 9.297 1.001 4.906 -0.5273 0.0363 -0.4704 24541TIP3 H144522 9.265 0.947 4.834 -1.3405 -1.1509 0.7320 24541TIP3 H244523 9.349 0.941 4.960 -1.1298 0.5168 0.6861 24542TIP3 OH244524 7.735 9.845 0.816 0.2346 -0.2422 -0.0713 24542TIP3 H144525 7.686 9.827 0.897 -0.4526 -0.6517 -0.5632 24542TIP3 H244526 7.781 9.927 0.833 -0.6610 0.1732 0.3959 24543TIP3 OH244527 5.439 2.725 0.792 -0.0603 0.4164 -0.6194 24543TIP3 H144528 5.490 2.699 0.869 -0.5626 -0.8513 -0.6855 24543TIP3 H244529 5.504 2.761 0.732 0.3985 1.0376 0.2261 24544TIP3 OH244530 6.325 1.996 15.339 -0.0693 0.1219 0.0727 24544TIP3 H144531 6.406 1.967 15.297 0.3505 0.4491 0.6373 24544TIP3 H244532 6.270 1.918 15.341 0.5113 -0.2912 0.3166 24545TIP3 OH244533 9.199 9.564 5.110 -0.2238 -0.0692 0.2674 24545TIP3 H144534 9.147 9.493 5.148 -0.5240 -1.1267 -1.9790 24545TIP3 H244535 9.192 9.551 5.015 4.1641 -0.3773 -0.2483 24546TIP3 OH244536 5.241 4.131 14.973 -0.1363 0.1647 0.1217 24546TIP3 H144537 5.249 4.060 14.909 0.8342 -2.1290 2.5907 24546TIP3 H244538 5.157 4.116 15.016 0.2428 0.2286 0.9204 24547TIP3 OH244539 6.260 8.972 1.525 0.5826 -0.3108 -0.0494 24547TIP3 H144540 6.250 9.025 1.604 -1.6945 0.4633 -0.7724 24547TIP3 H244541 6.321 8.902 1.550 0.1863 0.0991 2.2702 24548TIP3 OH244542 4.242 6.711 5.418 0.6404 -0.0538 0.0493 24548TIP3 H144543 4.147 6.725 5.414 0.2774 -2.2788 -0.6071 24548TIP3 H244544 4.268 6.697 5.327 1.3788 -0.6418 0.3390 24549TIP3 OH244545 7.552 9.353 4.804 -0.1238 0.4683 -0.0899 24549TIP3 H144546 7.585 9.269 4.770 3.1375 0.2704 2.9446 24549TIP3 H244547 7.608 9.419 4.763 -0.7097 0.8675 -0.2481 24550TIP3 OH244548 11.985 4.565 14.223 0.5784 -0.3391 -0.5637 24550TIP3 H144549 11.939 4.556 14.140 0.9595 1.3369 -1.0032 24550TIP3 H244550 11.976 4.480 14.265 -0.1153 -1.0490 -2.0635 24551TIP3 OH244551 0.126 1.566 10.582 0.4144 0.2163 -0.5803 24551TIP3 H144552 0.152 1.519 10.503 -0.3066 1.7341 -1.7686 24551TIP3 H244553 0.043 1.609 10.559 -0.7661 -0.7351 1.5844 24552TIP3 OH244554 8.136 8.951 13.337 0.6024 0.1325 0.0728 24552TIP3 H144555 8.207 9.014 13.326 1.0352 -0.2373 0.6487 24552TIP3 H244556 8.180 8.866 13.335 0.1444 -0.1066 0.1888 24553TIP3 OH244557 1.169 11.710 0.718 0.3605 -0.0389 0.2477 24553TIP3 H144558 1.125 11.788 0.753 -1.2009 0.0625 -1.7853 24553TIP3 H244559 1.107 11.674 0.655 2.1875 -1.3852 -0.8703 24554TIP3 OH244560 3.781 8.847 11.116 -0.3284 -0.2942 -1.1016 24554TIP3 H144561 3.756 8.852 11.209 4.6874 2.2474 0.4568 24554TIP3 H244562 3.827 8.763 11.108 -0.5301 -0.3921 -1.2543 24555TIP3 OH244563 1.607 5.292 13.624 -0.0702 0.3408 1.2932 24555TIP3 H144564 1.583 5.202 13.601 3.2100 0.1684 -2.4449 24555TIP3 H244565 1.531 5.344 13.598 -0.2092 -0.9713 -1.2183 24556TIP3 OH244566 2.173 0.182 13.216 0.0237 0.2108 -0.7050 24556TIP3 H144567 2.160 0.224 13.301 1.3739 0.9613 -0.8400 24556TIP3 H244568 2.241 0.234 13.173 -0.8317 0.0329 -2.3853 24557TIP3 OH244569 4.587 11.960 0.361 0.4699 -0.3904 0.6705 24557TIP3 H144570 4.492 11.947 0.353 0.5873 -0.3180 -1.2606 24557TIP3 H244571 4.602 12.047 0.325 1.3528 -0.7011 0.2751 24558TIP3 OH244572 11.728 4.593 2.578 0.1765 0.0860 1.0276 24558TIP3 H144573 11.662 4.631 2.637 0.0864 -1.7647 2.2307 24558TIP3 H244574 11.741 4.659 2.511 -2.8152 0.6120 0.8073 24559TIP3 OH244575 0.132 7.528 12.507 -0.1250 0.4947 0.2923 24559TIP3 H144576 0.064 7.588 12.539 0.6347 1.5397 0.0058 24559TIP3 H244577 0.211 7.554 12.554 0.3209 0.0467 -0.2048 24560TIP3 OH244578 10.783 4.665 15.441 0.8182 -0.4596 0.6510 24560TIP3 H144579 10.699 4.623 15.460 0.6845 -1.1922 -1.3447 24560TIP3 H244580 10.763 4.759 15.443 -0.2976 -0.6355 -0.6599 24561TIP3 OH244581 10.538 5.047 3.539 -0.3496 -0.3154 -0.1382 24561TIP3 H144582 10.571 5.064 3.627 0.3820 -0.3028 -0.4136 24561TIP3 H244583 10.594 5.098 3.481 -1.5479 0.6014 -0.5350 24562TIP3 OH244584 10.149 4.208 1.090 0.3209 -0.6371 -0.2299 24562TIP3 H144585 10.089 4.282 1.106 0.6110 -0.1905 -1.1371 24562TIP3 H244586 10.214 4.215 1.160 0.5503 0.1995 -0.5083 24563TIP3 OH244587 10.389 4.654 14.829 -0.0972 0.1250 -0.0407 24563TIP3 H144588 10.446 4.692 14.763 0.2475 0.1961 0.2943 24563TIP3 H244589 10.403 4.709 14.907 0.2637 -0.5704 0.3930 24564TIP3 OH244590 8.597 3.177 14.309 0.0608 0.7445 0.6070 24564TIP3 H144591 8.554 3.092 14.324 0.1258 0.1464 -2.0910 24564TIP3 H244592 8.690 3.158 14.314 0.1630 0.0310 -2.3440 24565TIP3 OH244593 1.538 2.404 1.971 0.1723 -0.4187 -0.2147 24565TIP3 H144594 1.579 2.376 1.890 1.3198 2.5315 -0.7982 24565TIP3 H244595 1.597 2.471 2.006 -1.7494 0.5025 1.4928 24566TIP3 OH244596 9.057 5.599 13.566 0.2146 0.1838 -0.6590 24566TIP3 H144597 9.118 5.672 13.565 0.7322 -0.2370 -0.2261 24566TIP3 H244598 9.036 5.584 13.474 0.1743 0.8141 -0.7565 24567TIP3 OH244599 6.344 2.722 13.347 -0.1195 0.3798 0.3768 24567TIP3 H144600 6.251 2.699 13.339 0.1231 -0.0376 -2.0707 24567TIP3 H244601 6.390 2.642 13.322 0.9490 0.4367 2.0445 24568TIP3 OH244602 7.408 0.591 12.215 0.5588 0.0010 -0.7939 24568TIP3 H144603 7.398 0.540 12.296 -0.8888 -0.5908 -1.3143 24568TIP3 H244604 7.335 0.653 12.216 0.2212 -0.3484 -1.8617 24569TIP3 OH244605 6.276 1.934 11.010 -0.2361 -0.2854 -0.0537 24569TIP3 H144606 6.181 1.937 11.011 -0.2198 0.1343 1.3643 24569TIP3 H244607 6.297 1.847 10.973 -1.2321 -1.8115 2.6867 24570TIP3 OH244608 6.940 11.688 2.112 -0.5228 -0.5508 -0.5408 24570TIP3 H144609 6.985 11.769 2.136 0.6914 -0.9047 -1.4858 24570TIP3 H244610 6.847 11.706 2.126 -0.1409 0.4023 0.9365 24571TIP3 OH244611 0.147 0.955 12.911 -0.1635 -0.2352 0.2287 24571TIP3 H144612 0.123 1.048 12.918 1.1757 0.0210 2.0502 24571TIP3 H244613 0.147 0.938 12.817 -1.7170 1.2414 -0.0920 24572TIP3 OH244614 8.183 11.366 11.642 0.2059 0.1762 -0.2792 24572TIP3 H144615 8.159 11.274 11.626 -1.8883 0.4166 1.0863 24572TIP3 H244616 8.099 11.413 11.638 0.7825 1.5486 2.1407 24573TIP3 OH244617 6.750 1.332 1.655 0.4049 0.2304 0.3523 24573TIP3 H144618 6.793 1.250 1.630 0.3625 0.6640 -1.2606 24573TIP3 H244619 6.659 1.308 1.671 -0.0832 0.2313 -2.0925 24574TIP3 OH244620 6.682 2.540 14.958 -0.0595 -0.7630 0.2004 24574TIP3 H144621 6.725 2.623 14.936 0.0115 -0.7540 0.3728 24574TIP3 H244622 6.647 2.508 14.874 -0.6766 -0.2240 0.2444 24575TIP3 OH244623 2.911 3.755 3.369 0.3584 -0.9852 0.6880 24575TIP3 H144624 2.884 3.823 3.432 1.4724 -1.9248 2.2423 24575TIP3 H244625 2.906 3.799 3.284 0.0485 0.7347 1.5380 24576TIP3 OH244626 7.408 8.791 2.450 -0.1237 -0.0989 0.0740 24576TIP3 H144627 7.359 8.872 2.467 1.1626 0.6796 0.2233 24576TIP3 H244628 7.381 8.765 2.362 -0.0979 0.8500 -0.2258 24577TIP3 OH244629 7.663 0.838 12.718 0.5237 0.1352 0.1721 24577TIP3 H144630 7.621 0.776 12.658 3.2001 -0.8566 -0.8179 24577TIP3 H244631 7.643 0.924 12.681 1.0751 -0.4074 -1.4771 24578TIP3 OH244632 7.570 5.088 10.306 0.3842 -0.1449 -0.0073 24578TIP3 H144633 7.535 4.999 10.307 0.4189 -0.1576 0.3883 24578TIP3 H244634 7.584 5.107 10.213 -0.8646 -0.0621 -0.2078 24579TIP3 OH244635 0.222 9.092 13.956 0.4061 -0.4477 0.4457 24579TIP3 H144636 0.230 9.082 13.861 0.1071 1.4293 0.1904 24579TIP3 H244637 0.207 9.003 13.988 -0.6319 -0.9780 -1.3847 24580TIP3 OH244638 6.157 8.457 0.212 0.2324 -0.0610 0.0812 24580TIP3 H144639 6.190 8.496 0.292 -2.3509 1.8721 0.3011 24580TIP3 H244640 6.090 8.395 0.241 -0.5818 0.5080 -0.5572 24581TIP3 OH244641 11.125 1.400 14.436 0.6627 0.1201 0.0060 24581TIP3 H144642 11.187 1.402 14.508 -0.6376 0.7181 1.1533 24581TIP3 H244643 11.091 1.311 14.435 0.6336 0.1298 0.1684 24582TIP3 OH244644 11.591 11.224 2.897 0.2401 -0.2422 0.1386 24582TIP3 H144645 11.552 11.311 2.904 -0.6037 -0.6391 0.6307 24582TIP3 H244646 11.673 11.230 2.947 0.3270 0.3404 -0.0704 24583TIP3 OH244647 10.015 7.534 1.677 -0.5872 0.1382 -0.5052 24583TIP3 H144648 10.086 7.589 1.644 -0.2001 -0.4216 -0.6099 24583TIP3 H244649 10.032 7.529 1.771 -0.4372 -0.0689 -0.5433 24584TIP3 OH244650 9.898 0.750 5.464 -0.2514 0.0144 -0.0062 24584TIP3 H144651 9.971 0.720 5.411 -1.0367 -1.0604 -0.5216 24584TIP3 H244652 9.918 0.718 5.552 0.6291 1.0547 0.1931 24585TIP3 OH244653 1.516 10.853 13.488 0.2524 0.2384 0.6833 24585TIP3 H144654 1.461 10.804 13.426 2.5238 -2.7998 0.8458 24585TIP3 H244655 1.587 10.888 13.434 -0.1825 1.5478 0.9294 24586TIP3 OH244656 3.281 11.267 0.646 -0.4970 0.3321 0.5622 24586TIP3 H144657 3.303 11.288 0.737 -0.2719 -1.1939 0.8910 24586TIP3 H244658 3.363 11.279 0.598 -0.1332 -0.6426 0.9130 24587TIP3 OH244659 6.040 10.652 12.185 -0.0304 0.6909 -0.0626 24587TIP3 H144660 5.954 10.645 12.226 -0.0986 1.2657 -0.1102 24587TIP3 H244661 6.024 10.638 12.092 -0.0708 0.7840 -0.0694 24588TIP3 OH244662 8.462 1.291 14.938 0.4165 0.8689 -0.1016 24588TIP3 H144663 8.435 1.382 14.952 -1.2085 0.6693 -1.5952 24588TIP3 H244664 8.400 1.240 14.990 -0.7703 0.5084 -1.7789 24589TIP3 OH244665 2.975 10.133 13.018 -0.2628 -0.0658 -0.3667 24589TIP3 H144666 3.060 10.102 13.049 -0.5049 0.4815 0.8985 24589TIP3 H244667 2.942 10.189 13.089 -2.7239 -2.1089 0.2199 24590TIP3 OH244668 6.575 2.805 14.224 -0.5354 0.2964 0.1016 24590TIP3 H144669 6.577 2.900 14.237 -0.6502 0.4355 -0.8543 24590TIP3 H244670 6.497 2.776 14.270 -0.5420 0.6763 0.3329 24591TIP3 OH244671 9.754 6.018 10.527 -0.3332 -0.2189 0.1592 24591TIP3 H144672 9.716 5.932 10.514 1.4738 -0.8841 -1.0104 24591TIP3 H244673 9.707 6.075 10.467 1.7645 -1.4491 -2.8896 24592TIP3 OH244674 2.046 2.037 13.467 0.7041 0.3456 -0.2607 24592TIP3 H144675 2.088 1.989 13.396 0.1879 0.5452 -0.7113 24592TIP3 H244676 1.954 2.010 13.463 0.9335 -0.7656 1.2736 24593TIP3 OH244677 3.323 1.038 10.638 -0.4782 -0.0631 0.1173 24593TIP3 H144678 3.284 1.078 10.560 -1.8038 0.3650 0.9667 24593TIP3 H244679 3.363 1.111 10.685 -0.4557 -0.1817 0.2817 24594TIP3 OH244680 0.488 0.225 3.920 0.3128 -0.1216 0.0603 24594TIP3 H144681 0.542 0.201 3.845 0.7707 1.9708 -0.3239 24594TIP3 H244682 0.400 0.236 3.883 0.2558 -0.3982 0.1048 24595TIP3 OH244683 10.631 7.074 1.209 -0.1685 0.5621 -0.2593 24595TIP3 H144684 10.540 7.048 1.192 -0.7796 1.5515 1.2745 24595TIP3 H244685 10.671 6.998 1.250 -0.9847 0.8581 1.1511 24596TIP3 OH244686 5.125 10.152 3.711 0.4371 -0.0432 0.0659 24596TIP3 H144687 5.036 10.134 3.682 0.1635 -0.2243 0.9837 24596TIP3 H244688 5.126 10.129 3.804 0.2709 3.7820 1.2241 24597TIP3 OH244689 3.739 9.086 1.190 -0.2752 0.3645 0.2162 24597TIP3 H144690 3.785 9.057 1.269 -1.8742 0.8425 1.3951 24597TIP3 H244691 3.775 9.173 1.172 -0.7308 0.7790 1.1828 24598TIP3 OH244692 9.848 10.737 14.532 0.7487 -0.3086 0.2175 24598TIP3 H144693 9.839 10.776 14.444 1.0443 3.0368 1.5161 24598TIP3 H244694 9.938 10.756 14.557 1.6182 -3.8121 0.2584 24599TIP3 OH244695 3.912 10.074 1.130 0.2474 -0.0126 0.2575 24599TIP3 H144696 3.824 10.038 1.115 1.0801 -1.2952 -2.0870 24599TIP3 H244697 3.965 9.997 1.152 0.8791 0.7057 1.3126 24600TIP3 OH244698 11.383 10.762 13.317 0.1248 -0.0523 -0.2849 24600TIP3 H144699 11.457 10.762 13.257 1.1967 0.7171 0.9657 24600TIP3 H244700 11.421 10.735 13.401 -0.8200 1.1996 0.5794 24601TIP3 OH244701 6.595 12.108 4.934 0.0912 0.0350 0.2365 24601TIP3 H144702 6.623 0.072 4.961 0.6971 -0.4438 1.1826 24601TIP3 H244703 6.672 12.069 4.893 -0.4252 0.2418 -1.0014 24602TIP3 OH244704 6.953 1.494 14.507 -0.5538 -0.0863 -0.5191 24602TIP3 H144705 6.915 1.431 14.447 -2.5839 -0.6430 1.2259 24602TIP3 H244706 7.044 1.465 14.518 -0.8310 -1.3744 -1.4419 24603TIP3 OH244707 7.647 7.282 5.701 -0.5328 0.0521 0.3433 24603TIP3 H144708 7.599 7.231 5.636 -1.9811 0.2065 1.2587 24603TIP3 H244709 7.583 7.302 5.769 0.5502 1.2351 1.0692 24604TIP3 OH244710 2.334 1.931 10.636 0.6481 0.0209 -0.6164 24604TIP3 H144711 2.336 2.027 10.641 1.8069 0.0169 -0.5669 24604TIP3 H244712 2.280 1.904 10.709 -0.5432 0.6632 -1.2319 24605TIP3 OH244713 2.482 5.238 14.059 0.0251 -0.0526 0.5278 24605TIP3 H144714 2.424 5.221 13.985 1.3369 -2.5453 -0.0678 24605TIP3 H244715 2.564 5.195 14.034 1.1298 0.7496 2.6066 24606TIP3 OH244716 7.972 10.050 2.264 -0.5471 0.2243 -0.3278 24606TIP3 H144717 7.931 10.133 2.290 -1.6268 -0.5998 0.7053 24606TIP3 H244718 7.936 9.986 2.325 2.5223 -0.5231 0.8799 24607TIP3 OH244719 8.866 2.665 10.864 0.3061 0.3126 -0.2836 24607TIP3 H144720 8.938 2.725 10.845 1.0319 0.1064 1.5594 24607TIP3 H244721 8.801 2.719 10.909 -0.2378 0.2696 -0.9982 24608TIP3 OH244722 3.469 1.181 1.331 -0.1850 -0.5613 -0.3626 24608TIP3 H144723 3.562 1.199 1.344 0.5329 -2.1313 -2.7158 24608TIP3 H244724 3.457 1.091 1.360 -1.8407 0.6081 3.1662 24609TIP3 OH244725 10.277 1.679 2.972 -0.4804 -0.6198 -0.0860 24609TIP3 H144726 10.277 1.704 2.879 -0.4462 -2.1728 -0.5393 24609TIP3 H244727 10.369 1.668 2.994 -0.5355 -2.4453 -0.5512 24610TIP3 OH244728 2.565 11.069 4.613 -0.5510 -1.1083 0.2689 24610TIP3 H144729 2.584 11.149 4.663 -0.0877 -0.2478 -1.2093 24610TIP3 H244730 2.650 11.038 4.584 -0.8008 -1.7036 0.1534 24611TIP3 OH244731 3.146 4.589 13.350 -0.0874 -0.0215 0.4492 24611TIP3 H144732 3.162 4.595 13.255 1.0348 -0.1783 0.6143 24611TIP3 H244733 3.051 4.598 13.359 -0.0267 2.2491 -0.5127 24612TIP3 OH244734 9.666 5.880 3.134 0.0723 0.0904 0.0809 24612TIP3 H144735 9.713 5.960 3.110 -1.1992 0.4776 -1.2268 24612TIP3 H244736 9.652 5.888 3.228 -0.7422 1.8072 -0.1496 24613TIP3 OH244737 7.902 8.743 9.733 -0.1347 -0.2398 -0.1063 24613TIP3 H144738 7.949 8.803 9.676 -0.8761 0.2048 -0.2732 24613TIP3 H244739 7.912 8.657 9.692 -0.7192 0.0843 -0.9517 24614TIP3 OH244740 0.312 8.686 3.387 0.0487 -0.0530 0.1209 24614TIP3 H144741 0.389 8.732 3.421 1.3857 -1.1205 -1.3197 24614TIP3 H244742 0.294 8.727 3.302 -0.4781 -0.3359 0.0884 24615TIP3 OH244743 10.574 4.195 13.896 0.6797 -0.2948 0.2232 24615TIP3 H144744 10.538 4.282 13.915 -0.1114 -0.3877 -0.7724 24615TIP3 H244745 10.566 4.147 13.979 1.5654 0.7068 0.9194 24616TIP3 OH244746 10.328 10.074 3.776 0.6069 0.1122 0.3866 24616TIP3 H144747 10.357 10.165 3.787 -0.6621 0.3329 2.4716 24616TIP3 H244748 10.254 10.065 3.837 -0.1602 -1.9503 -0.7579 24617TIP3 OH244749 8.756 6.902 4.691 0.0006 -0.0670 0.3578 24617TIP3 H144750 8.800 6.955 4.625 -1.1398 -0.9632 -1.2058 24617TIP3 H244751 8.758 6.955 4.770 1.3865 1.0700 -0.3896 24618TIP3 OH244752 2.176 10.323 1.461 -0.1568 -0.0571 -0.2107 24618TIP3 H144753 2.177 10.418 1.446 1.3128 -0.2512 -1.5311 24618TIP3 H244754 2.140 10.287 1.380 1.7452 -0.7584 -0.7804 24619TIP3 OH244755 4.059 4.239 12.114 -0.2390 -0.9971 0.1779 24619TIP3 H144756 4.136 4.294 12.097 -0.9208 -0.5887 -1.9358 24619TIP3 H244757 4.035 4.259 12.205 1.2999 -0.0778 0.4275 24620TIP3 OH244758 4.345 11.239 5.121 -0.2722 0.0904 -0.6521 24620TIP3 H144759 4.354 11.161 5.066 1.7139 0.7082 -1.2910 24620TIP3 H244760 4.370 11.209 5.209 0.5303 0.0009 -0.9040 24621TIP3 OH244761 5.027 7.491 14.730 0.2855 0.4459 -0.6057 24621TIP3 H144762 4.990 7.473 14.816 0.7300 -1.9619 -0.8429 24621TIP3 H244763 4.960 7.458 14.669 1.1448 -0.4346 -1.0966 24622TIP3 OH244764 2.074 2.160 0.460 0.2332 0.6599 -0.4183 24622TIP3 H144765 2.036 2.248 0.466 -2.3158 -0.3733 0.1231 24622TIP3 H244766 2.038 2.113 0.536 -1.2471 -1.7601 -2.4372 24623TIP3 OH244767 0.836 0.297 0.489 -0.3644 0.3994 1.3142 24623TIP3 H144768 0.860 0.208 0.462 0.2528 1.0662 -0.5024 24623TIP3 H244769 0.742 0.293 0.505 -0.1299 -0.8614 2.5548 24624TIP3 OH244770 9.934 3.283 4.901 -0.8452 -0.4314 -0.2906 24624TIP3 H144771 9.899 3.368 4.927 -0.4853 -0.4659 0.3337 24624TIP3 H244772 9.925 3.281 4.806 -0.9358 0.2657 -0.2999 24625TIP3 OH244773 1.765 12.092 11.910 -0.3399 0.2446 -0.0465 24625TIP3 H144774 1.713 12.013 11.898 -2.5491 1.5132 0.5169 24625TIP3 H244775 1.795 12.087 12.001 1.5834 -1.0225 -0.6871 24626TIP3 OH244776 4.155 10.093 4.133 0.1088 -0.1084 -1.0260 24626TIP3 H144777 4.221 10.070 4.198 -0.1722 1.2244 -0.2191 24626TIP3 H244778 4.201 10.149 4.071 -0.0408 0.0474 -0.9963 24627TIP3 OH244779 5.986 4.842 11.789 -0.3520 -0.5323 0.0352 24627TIP3 H144780 5.964 4.775 11.724 0.6264 -1.0055 0.1759 24627TIP3 H244781 6.006 4.793 11.869 -0.7479 -0.0012 0.4646 24628TIP3 OH244782 0.843 2.140 1.660 0.5256 -0.4370 0.7030 24628TIP3 H144783 0.916 2.197 1.683 -0.5033 1.9079 -1.3697 24628TIP3 H244784 0.765 2.188 1.687 -0.3799 -0.9432 -0.8617 24629TIP3 OH244785 7.898 10.222 4.766 -0.2554 -0.5476 0.4271 24629TIP3 H144786 7.961 10.249 4.833 -0.5829 -0.9204 0.8872 24629TIP3 H244787 7.815 10.261 4.794 -0.3494 -0.5314 0.1256 24630TIP3 OH244788 6.512 7.316 10.647 0.7448 -0.0679 0.0588 24630TIP3 H144789 6.477 7.242 10.597 0.6983 -1.9254 2.6313 24630TIP3 H244790 6.459 7.319 10.727 1.4929 2.0501 0.5531 24631TIP3 OH244791 2.109 10.046 1.863 0.5008 0.6107 0.1456 24631TIP3 H144792 2.046 10.100 1.815 0.5757 0.8346 0.2983 24631TIP3 H244793 2.089 9.957 1.836 -0.8806 0.5208 1.3140 24632TIP3 OH244794 1.935 10.097 11.184 -0.0476 -0.0148 -0.2752 24632TIP3 H144795 2.023 10.067 11.162 -0.5840 -0.6512 -1.6885 24632TIP3 H244796 1.916 10.054 11.267 1.3851 1.0426 0.6526 24633TIP3 OH244797 2.279 8.289 13.397 0.9754 -1.1317 -0.0190 24633TIP3 H144798 2.347 8.301 13.464 0.5467 -0.0711 0.2489 24633TIP3 H244799 2.215 8.232 13.438 0.3502 0.0931 0.7914 24634TIP3 OH244800 6.202 4.688 10.608 0.1263 0.4268 0.3667 24634TIP3 H144801 6.119 4.664 10.566 0.2145 1.7775 -0.6234 24634TIP3 H244802 6.234 4.606 10.646 -0.5177 -0.6208 -1.2471 24635TIP3 OH244803 8.903 7.093 13.578 -0.3870 -0.5805 0.4059 24635TIP3 H144804 8.897 7.187 13.564 -0.1622 -0.5727 0.3479 24635TIP3 H244805 8.946 7.060 13.499 0.4808 -0.5960 0.8636 24636TIP3 OH244806 0.805 6.639 1.922 -0.0748 0.4185 -0.0135 24636TIP3 H144807 0.855 6.705 1.970 -0.9197 -0.3987 2.1291 24636TIP3 H244808 0.748 6.599 1.989 -2.8484 0.6010 -2.0681 24637TIP3 OH244809 0.121 0.967 2.426 -0.0945 -0.4677 0.1430 24637TIP3 H144810 0.048 0.914 2.457 -0.3169 0.1535 0.6969 24637TIP3 H244811 0.114 0.963 2.330 -0.1787 -1.3240 0.1779 24638TIP3 OH244812 1.875 2.719 14.207 0.0547 0.5729 -0.1405 24638TIP3 H144813 1.883 2.624 14.197 1.2102 0.3389 2.4387 24638TIP3 H244814 1.807 2.744 14.143 -0.5349 -2.0140 -0.6265 24639TIP3 OH244815 3.693 7.766 1.677 -0.0864 -0.5311 -0.3037 24639TIP3 H144816 3.629 7.823 1.720 -0.3261 -0.5976 -0.5645 24639TIP3 H244817 3.651 7.680 1.676 0.3604 -0.7554 0.2650 24640TIP3 OH244818 4.780 0.829 11.875 0.5435 -0.3388 0.3555 24640TIP3 H144819 4.728 0.896 11.920 -1.5194 -1.8763 0.4181 24640TIP3 H244820 4.774 0.752 11.933 -0.9597 -1.9241 -1.7391 24641TIP3 OH244821 10.364 4.355 3.602 -0.2000 0.0080 -0.1191 24641TIP3 H144822 10.311 4.313 3.669 0.2728 0.3543 0.4927 24641TIP3 H244823 10.319 4.338 3.520 -0.4704 -0.9419 0.2183 24642TIP3 OH244824 3.619 11.814 14.419 0.3818 0.5212 -0.4286 24642TIP3 H144825 3.535 11.832 14.376 -0.1347 -0.5791 0.0575 24642TIP3 H244826 3.646 11.730 14.383 1.0309 0.6370 -0.2147 24643TIP3 OH244827 9.734 3.898 4.040 0.5059 0.2504 0.6070 24643TIP3 H144828 9.701 3.938 4.120 -0.1979 0.3258 0.2916 24643TIP3 H244829 9.733 3.969 3.976 -1.0783 -0.3177 -0.0493 24644TIP3 OH244830 9.038 12.099 3.682 0.3353 -0.2406 -0.6760 24644TIP3 H144831 8.967 12.103 3.746 0.3429 0.8950 -0.7097 24644TIP3 H244832 9.057 12.006 3.672 -0.6216 -0.5102 -0.0871 24645TIP3 OH244833 11.279 4.288 4.406 0.3579 -0.3403 0.5050 24645TIP3 H144834 11.321 4.359 4.358 0.7663 -1.0933 -0.2671 24645TIP3 H244835 11.351 4.235 4.439 0.0424 -0.9635 0.2130 24646TIP3 OH244836 2.646 8.821 12.665 -0.0463 -0.1737 -0.0325 24646TIP3 H144837 2.693 8.898 12.695 -0.1231 0.3191 -1.1050 24646TIP3 H244838 2.692 8.795 12.585 -0.4157 -0.8487 -0.0346 24647TIP3 OH244839 5.317 2.268 13.764 -0.2673 0.6544 -0.0224 24647TIP3 H144840 5.409 2.289 13.744 -0.2644 2.2771 1.4480 24647TIP3 H244841 5.322 2.215 13.843 -0.5930 1.7138 0.7416 24648TIP3 OH244842 10.312 8.312 2.553 0.1489 -0.3896 0.0146 24648TIP3 H144843 10.404 8.318 2.526 0.0541 0.4918 -0.1345 24648TIP3 H244844 10.301 8.221 2.581 0.9087 -0.6564 -0.5340 24649TIP3 OH244845 1.713 10.058 0.611 -0.4097 -0.6956 -0.1565 24649TIP3 H144846 1.802 10.024 0.609 0.5574 1.6513 -0.9355 24649TIP3 H244847 1.718 10.134 0.669 -1.1258 1.2181 -2.4205 24650TIP3 OH244848 6.307 1.677 10.885 0.2410 -0.1485 0.6531 24650TIP3 H144849 6.365 1.744 10.849 0.8705 1.1909 3.7811 24650TIP3 H244850 6.366 1.605 10.908 0.1701 -0.1704 0.7666 24651TIP3 OH244851 0.719 8.540 2.088 0.1463 -0.4554 0.5571 24651TIP3 H144852 0.777 8.506 2.019 1.2786 -0.3398 1.4302 24651TIP3 H244853 0.636 8.495 2.074 0.3976 -0.5347 -0.7989 24652TIP3 OH244854 0.461 3.792 0.937 0.6213 0.1910 -0.1091 24652TIP3 H144855 0.475 3.886 0.925 -1.7579 0.4718 -1.5132 24652TIP3 H244856 0.543 3.751 0.909 0.4980 1.7316 -3.1954 24653TIP3 OH244857 7.142 8.485 0.105 0.0519 -0.3283 -0.2645 24653TIP3 H144858 7.057 8.467 0.143 0.2069 -0.4353 0.0368 24653TIP3 H244859 7.202 8.488 0.180 0.5054 -1.3726 -0.5591 24654TIP3 OH244860 2.973 2.387 1.327 0.0456 -0.6250 0.2287 24654TIP3 H144861 3.024 2.334 1.265 0.7820 1.5058 -1.1040 24654TIP3 H244862 2.926 2.323 1.380 -1.4064 -2.6638 -3.1607 24655TIP3 OH244863 11.250 9.168 0.780 -0.3150 0.5548 -0.5253 24655TIP3 H144864 11.218 9.151 0.691 1.1882 -1.3998 -0.7500 24655TIP3 H244865 11.345 9.166 0.772 -0.1532 0.4400 1.1403 24656TIP3 OH244866 6.771 0.501 10.478 -0.2282 -0.5735 -0.2150 24656TIP3 H144867 6.678 0.512 10.498 0.3645 0.0333 2.6595 24656TIP3 H244868 6.774 0.428 10.417 -2.6144 -0.2514 -0.8226 24657TIP3 OH244869 7.583 4.394 14.331 -0.6788 0.1869 -0.3111 24657TIP3 H144870 7.655 4.430 14.382 -0.9829 1.2641 -0.6228 24657TIP3 H244871 7.624 4.333 14.270 -0.2286 -0.5383 0.6773 24658TIP3 OH244872 8.144 1.565 9.963 -0.3372 -0.1540 0.2905 24658TIP3 H144873 8.111 1.485 9.923 0.8303 -0.7009 0.3642 24658TIP3 H244874 8.231 1.576 9.925 -0.1264 0.5758 0.9636 24659TIP3 OH244875 10.250 2.779 14.630 -0.7925 -0.0048 0.4795 24659TIP3 H144876 10.322 2.822 14.677 -0.1254 0.6026 -1.0129 24659TIP3 H244877 10.283 2.690 14.613 0.1232 0.6155 -1.1894 24660TIP3 OH244878 5.508 3.749 12.465 0.0918 0.7758 -0.2533 24660TIP3 H144879 5.538 3.826 12.514 -1.2406 1.1814 -0.0578 24660TIP3 H244880 5.414 3.748 12.477 -0.0044 -0.3809 -1.0159 24661TIP3 OH244881 7.537 0.175 10.458 0.0338 -0.0237 0.5463 24661TIP3 H144882 7.487 0.164 10.538 -0.9094 -1.6272 -0.2018 24661TIP3 H244883 7.577 0.089 10.443 2.7927 1.0781 0.9128 24662TIP3 OH244884 9.073 3.668 13.314 0.6266 -1.0478 0.4188 24662TIP3 H144885 9.156 3.677 13.267 -0.4154 -0.6292 -1.4222 24662TIP3 H244886 9.037 3.584 13.285 -0.6050 -0.2264 -0.5424 24663TIP3 OH244887 10.738 10.545 10.478 0.2698 -0.0933 0.3633 24663TIP3 H144888 10.737 10.582 10.566 0.4210 0.5531 0.0985 24663TIP3 H244889 10.767 10.617 10.422 1.5077 -0.8711 -0.0400 24664TIP3 OH244890 7.089 11.246 13.365 0.2976 0.2490 -0.2347 24664TIP3 H144891 7.132 11.164 13.390 0.0085 0.5152 1.2403 24664TIP3 H244892 6.996 11.228 13.376 0.1762 0.5011 -0.8136 24665TIP3 OH244893 4.243 10.662 15.358 -0.0026 -0.2293 0.0514 24665TIP3 H144894 4.224 10.683 15.450 1.2032 0.8373 0.0795 24665TIP3 H244895 4.336 10.642 15.357 -0.6619 -3.8975 -0.3352 24666TIP3 OH244896 6.937 10.546 13.122 0.0912 -0.1956 0.7854 24666TIP3 H144897 6.842 10.537 13.126 -0.3036 1.8768 -1.5234 24666TIP3 H244898 6.966 10.472 13.068 -0.2818 -0.4959 0.9955 24667TIP3 OH244899 11.719 4.612 13.299 0.0115 0.5055 -0.4535 24667TIP3 H144900 11.807 4.576 13.302 0.2394 1.1048 0.7713 24667TIP3 H244901 11.669 4.560 13.362 -0.2382 0.8150 -0.3886 24668TIP3 OH244902 5.682 2.067 12.425 0.4399 -0.0083 0.1391 24668TIP3 H144903 5.671 1.993 12.364 0.2159 0.4895 -0.4302 24668TIP3 H244904 5.639 2.140 12.382 0.9237 0.5357 0.5699 24669TIP3 OH244905 7.361 7.749 13.317 0.0024 -0.1864 0.0288 24669TIP3 H144906 7.411 7.673 13.349 1.2389 0.4383 -0.3620 24669TIP3 H244907 7.399 7.768 13.232 -0.9133 0.3253 -0.2691 24670TIP3 OH244908 11.511 3.006 5.817 -0.0487 0.6225 0.6803 24670TIP3 H144909 11.485 2.925 5.861 0.4693 -0.7125 -1.3422 24670TIP3 H244910 11.590 3.033 5.864 -0.3418 0.0783 1.5200 24671TIP3 OH244911 5.258 9.719 3.651 -0.5532 -0.1285 0.3525 24671TIP3 H144912 5.285 9.632 3.621 0.6720 -0.3241 1.8932 24671TIP3 H244913 5.244 9.769 3.570 -1.1828 -1.7040 -0.5602 24672TIP3 OH244914 8.799 12.109 2.213 0.3473 0.4336 -0.5613 24672TIP3 H144915 8.739 12.048 2.256 1.2516 -0.2611 -0.2698 24672TIP3 H244916 8.742 0.038 2.156 -0.9991 1.7372 1.7855 24673TIP3 OH244917 9.571 1.504 3.880 0.2108 0.6586 -0.1423 24673TIP3 H144918 9.634 1.455 3.932 -0.7414 -0.0352 0.3896 24673TIP3 H244919 9.495 1.445 3.872 -0.9286 1.9934 0.4112 24674TIP3 OH244920 0.685 4.563 3.606 -0.2362 -0.2293 0.2361 24674TIP3 H144921 0.602 4.562 3.559 -0.2436 -1.3543 0.2255 24674TIP3 H244922 0.722 4.476 3.591 1.3762 0.5386 -0.4946 24675TIP3 OH244923 11.992 3.551 4.535 0.1512 -0.5145 -0.4924 24675TIP3 H144924 11.939 3.475 4.557 -0.9120 0.7567 1.5873 24675TIP3 H244925 11.930 3.624 4.530 1.4349 0.6879 0.2132 24676TIP3 OH244926 12.005 1.168 10.089 0.5833 0.3560 -0.6241 24676TIP3 H144927 12.096 1.178 10.118 0.9114 -0.5818 -1.2896 24676TIP3 H244928 12.009 1.172 9.994 -0.2766 1.7731 -0.6243 24677TIP3 OH244929 10.112 1.936 14.600 -0.8150 -0.1036 -0.1632 24677TIP3 H144930 10.169 1.860 14.612 -0.0659 0.6493 1.2683 24677TIP3 H244931 10.136 1.995 14.671 -1.7103 1.2789 -0.9782 24678TIP3 OH244932 11.206 5.176 13.534 -0.5424 0.0094 0.2981 24678TIP3 H144933 11.191 5.217 13.449 -1.6622 0.3975 0.6597 24678TIP3 H244934 11.192 5.083 13.518 0.0812 -0.0206 -0.1126 24679TIP3 OH244935 7.069 6.759 11.830 -0.3209 0.2552 0.1710 24679TIP3 H144936 7.070 6.664 11.839 -1.0825 0.2307 0.1040 24679TIP3 H244937 7.012 6.789 11.901 0.9704 0.7703 1.0086 24680TIP3 OH244938 1.800 11.680 1.646 0.4474 0.0122 -0.0710 24680TIP3 H144939 1.736 11.687 1.575 -1.1437 0.4326 1.3490 24680TIP3 H244940 1.754 11.632 1.715 1.8458 -0.1072 0.8205 24681TIP3 OH244941 10.299 2.118 15.320 -0.0809 -0.2347 -0.0094 24681TIP3 H144942 10.352 2.197 15.306 -0.2533 -0.2584 -0.8548 24681TIP3 H244943 10.252 2.135 15.401 0.0239 0.4604 -0.0883 24682TIP3 OH244944 11.838 7.817 4.301 0.3357 -0.1675 -0.0098 24682TIP3 H144945 11.908 7.821 4.237 -1.4872 -1.0584 -2.1917 24682TIP3 H244946 11.865 7.878 4.370 2.8721 0.0254 -1.0714 24683TIP3 OH244947 9.103 1.694 13.058 -0.0213 0.1764 0.4107 24683TIP3 H144948 9.070 1.671 12.971 -2.1601 0.6935 1.0420 24683TIP3 H244949 9.073 1.784 13.072 -0.4747 -0.1952 2.0262 24684TIP3 OH244950 1.425 0.157 3.081 0.0539 0.0453 -0.4101 24684TIP3 H144951 1.461 0.236 3.040 2.2795 -1.1823 -0.9516 24684TIP3 H244952 1.438 0.088 3.016 -1.1536 -0.9454 0.3497 24685TIP3 OH244953 10.755 6.412 14.598 0.1447 0.5139 -0.0460 24685TIP3 H144954 10.753 6.490 14.653 0.8310 -0.2411 1.0929 24685TIP3 H244955 10.712 6.439 14.517 -0.5892 1.7527 0.7226 24686TIP3 OH244956 9.312 5.307 0.673 -0.1909 -0.0916 -0.4870 24686TIP3 H144957 9.395 5.324 0.629 -0.6689 -1.7468 -2.1452 24686TIP3 H244958 9.264 5.251 0.613 -2.4603 0.6612 0.5043 24687TIP3 OH244959 4.442 3.984 3.922 -0.1140 0.0880 0.4582 24687TIP3 H144960 4.421 3.900 3.962 1.0820 0.3480 1.6839 24687TIP3 H244961 4.485 3.960 3.839 1.3172 -0.5605 1.3476 24688TIP3 OH244962 2.925 2.038 10.371 0.3302 -0.1049 0.7692 24688TIP3 H144963 2.904 2.129 10.388 -0.9480 -0.0817 -0.6950 24688TIP3 H244964 3.004 2.041 10.318 0.4483 0.1423 0.9604 24689TIP3 OH244965 0.003 8.311 3.564 -0.2001 -0.3494 -0.5801 24689TIP3 H144966 0.064 8.355 3.505 -0.8463 0.7979 -0.4163 24689TIP3 H244967 0.024 8.347 3.651 -0.1945 -0.9816 -0.3102 24690TIP3 OH244968 10.640 4.319 1.562 0.0270 -0.2750 -0.0575 24690TIP3 H144969 10.730 4.353 1.562 -0.4754 1.3217 2.2516 24690TIP3 H244970 10.626 4.290 1.651 -1.5662 -1.1047 -0.5536 24691TIP3 OH244971 0.864 7.019 4.448 0.3924 0.0238 -0.8659 24691TIP3 H144972 0.938 7.078 4.444 0.6392 0.3645 3.7960 24691TIP3 H244973 0.801 7.062 4.507 -2.8293 -1.0504 -3.2092 24692TIP3 OH244974 9.836 8.473 10.841 0.4383 -0.8511 -0.6807 24692TIP3 H144975 9.858 8.565 10.835 -1.8868 -0.0001 1.8118 24692TIP3 H244976 9.775 8.458 10.768 -1.6935 0.5253 0.7046 24693TIP3 OH244977 11.890 7.392 3.639 0.3063 0.5661 0.1284 24693TIP3 H144978 11.903 7.421 3.729 -3.7343 0.9182 0.7741 24693TIP3 H244979 11.898 7.473 3.587 -0.6708 1.0286 0.6582 24694TIP3 OH244980 2.361 10.982 13.020 0.0164 -0.4191 -0.7050 24694TIP3 H144981 2.341 11.070 13.051 1.4266 0.2244 -1.4909 24694TIP3 H244982 2.378 10.931 13.099 0.3059 0.3249 -0.2797 24695TIP3 OH244983 3.360 5.329 4.281 0.3606 -0.2546 -0.1370 24695TIP3 H144984 3.278 5.375 4.262 -0.0091 -0.0067 1.8496 24695TIP3 H244985 3.333 5.237 4.293 0.2710 -0.0983 0.9667 24696TIP3 OH244986 3.509 10.715 1.822 -0.0244 0.3294 0.0918 24696TIP3 H144987 3.600 10.727 1.794 -0.2396 0.6310 -0.4744 24696TIP3 H244988 3.475 10.646 1.765 0.3836 -1.1210 1.5098 24697TIP3 OH244989 5.346 9.475 0.374 0.0257 0.2883 0.4163 24697TIP3 H144990 5.295 9.410 0.325 -1.2965 0.6730 1.2208 24697TIP3 H244991 5.422 9.427 0.405 0.5162 -0.1469 -1.3692 24698TIP3 OH244992 8.745 2.583 11.330 -0.1592 0.6972 -0.4203 24698TIP3 H144993 8.820 2.548 11.283 0.6308 1.5493 0.1585 24698TIP3 H244994 8.777 2.664 11.371 -1.0415 0.4502 0.8468 24699TIP3 OH244995 0.320 3.264 1.989 -0.2510 -0.6668 0.2081 24699TIP3 H144996 0.267 3.341 1.972 1.2816 -0.0427 -2.1441 24699TIP3 H244997 0.286 3.197 1.929 0.9014 -0.5703 -0.5884 24700TIP3 OH244998 9.887 3.454 10.322 -0.0347 0.1595 -0.2029 24700TIP3 H144999 9.964 3.512 10.322 -0.4038 0.6568 0.3218 24700TIP3 H245000 9.908 3.387 10.386 -0.5297 0.9784 0.8443 24701TIP3 OH245001 3.277 2.852 0.751 -0.1512 0.5363 0.1237 24701TIP3 H145002 3.211 2.917 0.726 -0.6900 -0.5895 -1.6065 24701TIP3 H245003 3.321 2.889 0.827 -1.2033 2.3921 -0.1270 24702TIP3 OH245004 9.295 10.639 9.956 0.2747 -0.7184 -0.3815 24702TIP3 H145005 9.300 10.734 9.972 1.8729 -0.7339 -0.5993 24702TIP3 H245006 9.264 10.602 10.039 0.7800 -0.1091 0.0873 24703TIP3 OH245007 1.595 10.222 10.599 -0.0336 -0.0070 -0.2330 24703TIP3 H145008 1.603 10.234 10.694 2.7217 -0.5449 -0.2986 24703TIP3 H245009 1.673 10.171 10.575 -2.0892 -2.4152 -2.4194 24704TIP3 OH245010 11.005 11.286 4.388 -0.3937 0.2316 0.1817 24704TIP3 H145011 10.996 11.365 4.440 -0.9038 0.1771 0.1749 24704TIP3 H245012 11.070 11.233 4.435 -0.2536 0.5339 0.3251 24705TIP3 OH245013 9.795 4.126 10.343 0.1191 0.1690 -0.4205 24705TIP3 H145014 9.751 4.210 10.333 -1.4715 -0.4574 0.8136 24705TIP3 H245015 9.773 4.098 10.432 2.1897 -0.7021 -0.1108 24706TIP3 OH245016 11.231 4.734 2.652 -0.3021 -0.5118 -0.1669 24706TIP3 H145017 11.156 4.677 2.635 0.4173 -1.3514 -0.6274 24706TIP3 H245018 11.194 4.822 2.655 -1.0022 -0.6308 -2.7977 24707TIP3 OH245019 2.302 10.170 3.478 -0.8757 0.0183 -0.1032 24707TIP3 H145020 2.276 10.196 3.389 -1.2797 2.3806 0.6555 24707TIP3 H245021 2.397 10.161 3.473 -0.9675 -0.6787 -0.9472 24708TIP3 OH245022 8.269 11.760 3.239 -0.4681 0.0081 -0.5829 24708TIP3 H145023 8.318 11.840 3.259 1.0653 -0.7252 -1.2681 24708TIP3 H245024 8.211 11.748 3.314 -0.8678 1.8529 -0.5618 24709TIP3 OH245025 1.988 5.390 4.892 0.9285 0.5293 -0.3586 24709TIP3 H145026 1.914 5.449 4.906 -0.3525 -0.9899 -0.4367 24709TIP3 H245027 2.065 5.440 4.920 -0.2960 1.6200 1.2376 24710TIP3 OH245028 3.339 7.693 0.073 -0.3406 0.4542 0.4755 24710TIP3 H145029 3.326 7.600 0.090 1.0771 0.4164 1.5017 24710TIP3 H245030 3.343 7.699 15.438 0.1029 -0.6169 0.4135 24711TIP3 OH245031 10.036 3.432 2.301 0.0413 0.7214 -0.3656 24711TIP3 H145032 10.064 3.365 2.364 -3.1826 1.8420 2.5467 24711TIP3 H245033 10.016 3.383 2.221 -0.8530 -1.6076 1.1962 24712TIP3 OH245034 3.905 5.605 11.886 0.1467 -0.1549 -0.0951 24712TIP3 H145035 3.906 5.510 11.870 2.7228 -0.2321 0.1177 24712TIP3 H245036 3.997 5.630 11.885 -0.3882 2.1330 1.2967 24713TIP3 OH245037 1.836 0.292 13.263 0.1749 -0.7276 0.1641 24713TIP3 H145038 1.794 0.362 13.314 1.4285 0.9874 -1.0543 24713TIP3 H245039 1.926 0.290 13.296 0.9468 0.2492 -1.7186 24714TIP3 OH245040 5.780 11.801 3.794 -0.2312 -0.4656 -0.0040 24714TIP3 H145041 5.732 11.802 3.711 1.2931 -4.4182 -1.1826 24714TIP3 H245042 5.848 11.868 3.782 -2.8203 2.4351 0.1570 24715TIP3 OH245043 7.572 1.937 4.019 0.5747 -0.2783 0.0072 24715TIP3 H145044 7.638 1.941 3.950 1.4686 -0.6395 0.8218 24715TIP3 H245045 7.497 1.985 3.983 1.5014 0.7037 -0.6826 24716TIP3 OH245046 2.733 3.393 0.646 0.2748 -0.0096 -0.4998 24716TIP3 H145047 2.787 3.330 0.597 -1.3158 -0.9640 -1.0988 24716TIP3 H245048 2.643 3.370 0.623 -0.5491 -0.2488 2.5758 24717TIP3 OH245049 4.386 6.230 5.048 0.1087 0.2513 0.0322 24717TIP3 H145050 4.320 6.163 5.032 -0.1466 0.5548 -0.1908 24717TIP3 H245051 4.422 6.251 4.962 -1.0397 1.6479 -0.1494 24718TIP3 OH245052 7.856 5.105 12.167 0.6688 -0.6051 0.3576 24718TIP3 H145053 7.826 5.152 12.089 2.1835 -0.8288 -0.3986 24718TIP3 H245054 7.781 5.052 12.194 0.9815 -3.0301 -2.8938 24719TIP3 OH245055 0.891 4.796 6.369 1.0878 0.1578 0.6854 24719TIP3 H145056 0.856 4.881 6.396 0.4159 0.4771 -1.0645 24719TIP3 H245057 0.927 4.758 6.449 -1.0399 0.9197 2.0768 24720TIP3 OH245058 4.602 8.875 3.885 -0.4462 0.0210 -0.1637 24720TIP3 H145059 4.539 8.904 3.952 -0.0349 0.0404 0.2185 24720TIP3 H245060 4.597 8.779 3.888 -2.2096 0.0057 -1.8090 24721TIP3 OH245061 10.736 4.792 5.865 -0.6948 0.0613 -0.0089 24721TIP3 H145062 10.798 4.720 5.856 0.4516 0.9298 0.6718 24721TIP3 H245063 10.741 4.817 5.958 -0.7956 1.2511 -0.3018 24722TIP3 OH245064 3.675 4.786 12.565 -0.0178 -0.3345 0.3405 24722TIP3 H145065 3.606 4.853 12.563 0.2726 0.0656 2.3037 24722TIP3 H245066 3.670 4.748 12.653 0.8449 -1.8405 -0.2142 24723TIP3 OH245067 5.684 7.424 14.637 -0.3204 0.1563 -0.5590 24723TIP3 H145068 5.606 7.370 14.626 1.0813 -1.5635 -2.9744 24723TIP3 H245069 5.751 7.364 14.670 0.1749 1.4478 0.8779 24724TIP3 OH245070 0.760 0.209 12.083 -0.4596 -0.1226 -0.0248 24724TIP3 H145071 0.805 0.154 12.018 -1.6245 0.7706 -1.6590 24724TIP3 H245072 0.752 0.294 12.040 0.1136 0.9735 1.9374 24725TIP3 OH245073 0.829 0.068 1.214 -0.0194 0.3330 -0.2752 24725TIP3 H145074 0.873 12.107 1.228 -0.2455 0.2845 0.1563 24725TIP3 H245075 0.762 0.050 1.148 0.2230 0.2746 -0.5064 24726TIP3 OH245076 4.531 6.585 12.256 0.0084 0.1927 -0.1765 24726TIP3 H145077 4.462 6.576 12.191 -0.3376 0.3742 0.1646 24726TIP3 H245078 4.612 6.584 12.205 -0.2613 0.3684 -0.6129 24727TIP3 OH245079 1.649 0.023 13.719 -0.1668 -0.6432 0.3562 24727TIP3 H145080 1.653 0.043 13.625 -2.9297 -1.0172 0.0917 24727TIP3 H245081 1.734 0.053 13.753 0.6205 0.1752 -2.1141 24728TIP3 OH245082 2.749 6.412 11.357 0.2350 0.1364 0.0551 24728TIP3 H145083 2.788 6.373 11.278 2.7420 1.6492 0.4472 24728TIP3 H245084 2.808 6.385 11.428 -1.3497 -0.2556 1.2716 24729TIP3 OH245085 4.162 7.962 2.396 0.4442 -0.2489 0.2109 24729TIP3 H145086 4.167 7.983 2.303 -1.4581 -1.4740 -0.2305 24729TIP3 H245087 4.191 8.041 2.441 -1.4498 1.4715 -1.4072 24730TIP3 OH245088 11.695 1.210 5.731 0.7096 0.3311 -0.0226 24730TIP3 H145089 11.662 1.138 5.784 -2.2125 -0.3983 -2.5534 24730TIP3 H245090 11.788 1.192 5.721 0.9237 -0.7186 2.8206 24731TIP3 OH245091 3.046 8.308 12.741 0.1081 0.8193 -0.2571 24731TIP3 H145092 3.094 8.346 12.815 -0.9467 0.7070 0.5004 24731TIP3 H245093 2.981 8.251 12.781 -2.5250 3.0560 -1.0736 24732TIP3 OH245094 6.564 9.029 12.355 -0.1074 0.0589 0.5209 24732TIP3 H145095 6.620 8.975 12.410 -0.3656 1.6417 2.4771 24732TIP3 H245096 6.476 8.993 12.367 -0.1001 0.1380 0.8286 24733TIP3 OH245097 9.465 3.692 14.619 -0.2419 0.0256 -0.4475 24733TIP3 H145098 9.453 3.674 14.713 -1.9904 -3.5515 -1.1854 24733TIP3 H245099 9.553 3.730 14.613 0.1753 -0.2165 2.5431 24734TIP3 OH245100 9.617 11.199 0.152 -0.2432 0.2267 0.3561 24734TIP3 H145101 9.547 11.165 0.097 1.8570 -0.8020 -1.8663 24734TIP3 H245102 9.650 11.122 0.198 1.1757 0.1236 -0.7612 24735TIP3 OH245103 7.700 2.827 9.538 -0.3761 -0.1292 0.3402 24735TIP3 H145104 7.687 2.795 9.627 -0.6483 2.7895 1.4654 24735TIP3 H245105 7.783 2.788 9.510 -0.5654 -1.5394 1.6205 24736TIP3 OH245106 5.044 2.117 4.033 -0.2942 0.0764 -0.4316 24736TIP3 H145107 4.965 2.078 4.070 0.3143 -0.7038 0.0764 24736TIP3 H245108 5.081 2.169 4.105 -1.3527 2.0484 -1.2345 24737TIP3 OH245109 3.196 0.081 14.393 -0.0367 0.8576 -0.3399 24737TIP3 H145110 3.198 0.005 14.451 -3.1447 0.1566 -0.9901 24737TIP3 H245111 3.236 0.050 14.312 0.4490 0.5242 0.0235 24738TIP3 OH245112 7.088 5.619 10.399 0.3547 -0.9608 -0.3557 24738TIP3 H145113 7.009 5.673 10.402 1.0062 0.0019 0.3675 24738TIP3 H245114 7.130 5.634 10.484 1.9749 -0.3801 -1.2094 24739TIP3 OH245115 4.112 10.884 11.210 0.3029 -0.1370 0.2671 24739TIP3 H145116 4.109 10.962 11.265 -0.6652 -1.2745 1.9045 24739TIP3 H245117 4.054 10.904 11.137 2.8223 2.0258 -1.3566 24740TIP3 OH245118 9.316 9.817 0.734 0.0113 -0.7351 0.3399 24740TIP3 H145119 9.341 9.725 0.729 1.6190 -0.2734 -1.2895 24740TIP3 H245120 9.361 9.858 0.660 -3.7588 0.6854 -1.4096 24741TIP3 OH245121 6.039 7.202 5.068 -0.2555 0.0837 0.4307 24741TIP3 H145122 5.986 7.129 5.035 -1.6553 1.7460 -1.2886 24741TIP3 H245123 5.975 7.260 5.110 -0.0291 2.3507 -2.0559 24742TIP3 OH245124 7.361 11.445 3.358 0.2817 1.0488 0.3641 24742TIP3 H145125 7.406 11.524 3.328 1.6087 0.1024 -0.2048 24742TIP3 H245126 7.405 11.422 3.440 0.5267 0.3772 0.0464 24743TIP3 OH245127 2.951 7.734 10.489 0.4147 -0.0640 0.0704 24743TIP3 H145128 3.000 7.665 10.534 0.2727 0.3565 0.9045 24743TIP3 H245129 2.958 7.713 10.396 2.0739 -0.0964 0.1685 24744TIP3 OH245130 11.219 6.081 11.942 -0.1612 0.0487 -0.0296 24744TIP3 H145131 11.138 6.132 11.943 -0.4788 -0.4367 0.9593 24744TIP3 H245132 11.275 6.125 11.879 -1.0613 0.6093 -0.4596 24745TIP3 OH245133 1.623 1.257 2.672 -0.5147 -0.1210 0.1173 24745TIP3 H145134 1.709 1.295 2.692 -0.5678 -0.7767 1.7232 24745TIP3 H245135 1.577 1.326 2.625 0.1046 1.0775 1.1932 24746TIP3 OH245136 8.127 10.080 14.558 -0.0854 0.0483 -0.3188 24746TIP3 H145137 8.150 10.153 14.501 1.5226 0.3030 0.6152 24746TIP3 H245138 8.099 10.121 14.639 -1.3331 -0.3457 -0.5245 24747TIP3 OH245139 2.868 10.058 5.229 -0.5370 0.6129 -0.0942 24747TIP3 H145140 2.889 9.976 5.275 1.1906 1.3058 0.4284 24747TIP3 H245141 2.853 10.031 5.138 0.9483 -0.1918 -0.1268 24748TIP3 OH245142 3.688 4.243 5.331 -0.4302 -0.3402 0.3753 24748TIP3 H145143 3.737 4.300 5.271 -0.2531 -0.5172 0.3522 24748TIP3 H245144 3.725 4.262 5.417 0.1534 -0.9684 0.2734 24749TIP3 OH245145 0.219 3.203 5.727 0.4252 0.8853 0.5166 24749TIP3 H145146 0.136 3.249 5.740 2.3998 5.3039 -0.4968 24749TIP3 H245147 0.209 3.160 5.642 -1.0661 0.6700 0.7726 24750TIP3 OH245148 7.140 1.217 1.848 -0.9411 -0.2787 0.0758 24750TIP3 H145149 7.212 1.235 1.908 -0.7125 -1.8045 0.2914 24750TIP3 H245150 7.182 1.198 1.764 -1.2279 1.1560 -0.4198 24751TIP3 OH245151 5.155 0.357 0.087 0.0944 0.1727 -0.2622 24751TIP3 H145152 5.213 0.324 0.019 -1.3602 -1.0686 -0.9651 24751TIP3 H245153 5.103 0.281 0.114 -1.8207 1.3724 -0.3238 24752TIP3 OH245154 10.873 9.140 14.140 0.0367 0.1150 0.4733 24752TIP3 H145155 10.821 9.060 14.136 2.2493 -1.3892 0.4182 24752TIP3 H245156 10.887 9.155 14.233 2.6673 -1.7257 0.4668 24753TIP3 OH245157 3.141 1.327 13.488 -0.0390 -0.7947 0.2787 24753TIP3 H145158 3.079 1.375 13.433 -0.3903 -2.2970 -0.6700 24753TIP3 H245159 3.086 1.273 13.545 0.3690 -0.7984 0.6749 24754TIP3 OH245160 10.065 4.686 1.601 -0.4645 0.2728 0.2726 24754TIP3 H145161 10.012 4.610 1.623 -0.9301 0.5575 0.1586 24754TIP3 H245162 10.149 4.650 1.573 0.3460 -0.0904 2.9508 24755TIP3 OH245163 1.972 8.701 5.904 -0.1756 0.8019 -0.6828 24755TIP3 H145164 1.928 8.775 5.862 1.9498 2.1628 -0.6781 24755TIP3 H245165 2.015 8.740 5.981 1.6009 -0.2630 -1.0879 24756TIP3 OH245166 0.363 4.470 4.833 -0.5214 -0.2084 -0.5600 24756TIP3 H145167 0.440 4.496 4.884 -0.7521 -0.0404 -0.2940 24756TIP3 H245168 0.314 4.551 4.821 0.2712 0.0499 -2.3438 24757TIP3 OH245169 11.815 5.342 3.452 -0.3402 0.0509 -0.3309 24757TIP3 H145170 11.810 5.269 3.514 -0.9523 1.0187 0.8201 24757TIP3 H245171 11.863 5.308 3.377 0.3953 -1.1783 0.6705 24758TIP3 OH245172 11.071 4.508 1.380 0.4727 -0.1928 0.0800 24758TIP3 H145173 11.029 4.554 1.307 -2.0452 -0.1365 1.4420 24758TIP3 H245174 11.160 4.543 1.382 -0.1599 1.6912 -1.3737 24759TIP3 OH245175 10.329 4.396 12.399 -0.6309 -0.7952 -0.1482 24759TIP3 H145176 10.384 4.451 12.455 0.9266 -0.7688 -1.6245 24759TIP3 H245177 10.264 4.455 12.363 1.2441 0.2537 -2.0051 24760TIP3 OH245178 11.297 6.019 12.442 0.0359 0.2093 -0.0654 24760TIP3 H145179 11.266 6.102 12.405 -0.4894 0.6527 1.2993 24760TIP3 H245180 11.222 5.986 12.492 0.8119 -0.1915 0.8744 24761TIP3 OH245181 4.264 11.862 0.608 -0.0571 0.0525 -0.0998 24761TIP3 H145182 4.352 11.899 0.597 -0.0932 -0.3127 -1.9370 24761TIP3 H245183 4.206 11.928 0.569 -0.4471 -0.4225 -0.3287 24762TIP3 OH245184 3.625 8.954 13.612 0.3748 -0.2455 -0.4636 24762TIP3 H145185 3.558 9.005 13.567 -0.9120 -1.1589 0.3537 24762TIP3 H245186 3.638 9.000 13.695 1.4698 0.4490 -0.9911 24763TIP3 OH245187 8.318 1.277 10.493 0.1010 -0.1395 -0.3966 24763TIP3 H145188 8.374 1.351 10.512 0.6527 -0.5909 -0.2362 24763TIP3 H245189 8.348 1.208 10.553 0.5219 -0.9403 -1.4858 24764TIP3 OH245190 5.481 5.194 13.810 0.0719 0.3288 0.1326 24764TIP3 H145191 5.439 5.210 13.895 -0.8714 -0.5128 -0.1580 24764TIP3 H245192 5.408 5.173 13.751 0.8321 -0.4467 -0.5522 24765TIP3 OH245193 9.569 3.494 1.413 0.2749 -0.4321 0.1958 24765TIP3 H145194 9.510 3.566 1.435 1.5121 0.8887 -0.6230 24765TIP3 H245195 9.657 3.531 1.421 0.9490 -1.7864 -0.4991 24766TIP3 OH245196 3.855 9.486 0.524 -0.1319 -0.4600 -0.1375 24766TIP3 H145197 3.893 9.420 0.466 1.0654 1.2037 -1.3398 24766TIP3 H245198 3.882 9.570 0.486 -1.7782 0.7465 1.2048 24767TIP3 OH245199 1.562 11.849 11.225 -0.1153 -0.0118 -0.2471 24767TIP3 H145200 1.655 11.868 11.216 -0.3401 0.9598 -0.6736 24767TIP3 H245201 1.518 11.930 11.197 -1.0983 -0.6418 -0.5694 24768TIP3 OH245202 2.984 3.100 5.536 0.1802 -0.4545 0.4618 24768TIP3 H145203 3.000 3.010 5.565 -0.0006 -0.5176 0.3691 24768TIP3 H245204 2.899 3.123 5.574 0.4686 -0.1377 0.9182 24769TIP3 OH245205 9.167 2.354 15.215 0.5247 -0.0052 0.1649 24769TIP3 H145206 9.258 2.340 15.242 0.3515 -1.1504 0.1789 24769TIP3 H245207 9.157 2.303 15.135 0.5753 2.0982 -1.2861 24770TIP3 OH245208 10.630 7.429 12.396 0.3125 0.2060 0.4946 24770TIP3 H145209 10.631 7.334 12.386 -0.1113 0.2098 0.4146 24770TIP3 H245210 10.565 7.460 12.333 2.1753 0.7748 -1.2977 24771TIP3 OH245211 3.362 4.220 14.562 -0.1500 -0.4283 0.3369 24771TIP3 H145212 3.304 4.192 14.633 -0.5616 0.6423 0.4383 24771TIP3 H245213 3.379 4.313 14.580 2.1672 -0.8496 0.7169 24772TIP3 OH245214 9.328 9.806 4.105 -0.0776 0.2929 -0.0225 24772TIP3 H145215 9.389 9.879 4.116 1.8509 -1.2967 0.3566 24772TIP3 H245216 9.357 9.741 4.169 -0.7144 -1.4620 -1.4451 24773TIP3 OH245217 8.429 4.430 4.118 0.1769 -0.4747 -0.2362 24773TIP3 H145218 8.516 4.455 4.147 -0.0888 -1.8664 2.0010 24773TIP3 H245219 8.444 4.357 4.058 0.5581 -0.6957 0.1229 24774TIP3 OH245220 5.513 2.670 9.434 -0.4407 0.0134 0.1437 24774TIP3 H145221 5.484 2.595 9.383 -0.3648 0.0148 0.0989 24774TIP3 H245222 5.546 2.732 9.369 -1.0377 0.3281 0.1299 24775TIP3 OH245223 9.470 11.688 2.618 -0.2605 0.0252 -0.3568 24775TIP3 H145224 9.411 11.760 2.594 0.1962 0.9044 1.0492 24775TIP3 H245225 9.460 11.625 2.547 -3.8757 -0.4665 0.3890 24776TIP3 OH245226 4.600 7.973 1.189 -0.1724 -0.7341 0.8150 24776TIP3 H145227 4.617 7.926 1.271 -1.4796 0.7441 1.9829 24776TIP3 H245228 4.524 8.028 1.208 -1.0677 -0.9855 -1.6715 24777TIP3 OH245229 10.671 0.175 13.893 0.5466 0.0946 0.2086 24777TIP3 H145230 10.734 0.207 13.829 1.3570 0.9026 1.3834 24777TIP3 H245231 10.599 0.139 13.840 1.7852 -0.4823 -1.1535 24778TIP3 OH245232 0.766 0.074 4.664 -0.2667 0.3468 0.3404 24778TIP3 H145233 0.827 0.037 4.727 -1.4643 1.0960 2.0272 24778TIP3 H245234 0.695 0.010 4.659 1.4586 -1.6297 -3.2838 24779TIP3 OH245235 2.721 5.871 11.401 -0.4728 0.0914 0.0258 24779TIP3 H145236 2.660 5.942 11.419 -1.1285 -0.4530 -0.0001 24779TIP3 H245237 2.685 5.796 11.447 0.1502 -0.2603 -0.0455 24780TIP3 OH245238 11.721 7.139 2.102 -0.1074 -0.4046 -0.1474 24780TIP3 H145239 11.626 7.147 2.116 -0.2580 -2.3646 0.2667 24780TIP3 H245240 11.760 7.205 2.159 -1.1525 -1.0681 1.3793 24781TIP3 OH245241 6.918 1.889 1.673 -0.4350 0.5633 0.1671 24781TIP3 H145242 6.928 1.803 1.714 -2.6720 -0.2768 -0.8559 24781TIP3 H245243 6.994 1.896 1.615 0.3286 -0.2713 1.0357 24782TIP3 OH245244 11.901 9.967 4.499 0.1689 0.1953 -0.2386 24782TIP3 H145245 11.872 9.978 4.409 -1.4818 -0.2067 0.2173 24782TIP3 H245246 11.863 9.883 4.527 -0.6814 1.0443 1.3133 24783TIP3 OH245247 8.919 0.177 3.024 -0.3533 0.5759 0.6984 24783TIP3 H145248 8.935 0.207 3.114 1.1188 0.1882 0.5848 24783TIP3 H245249 9.005 0.178 2.983 -0.6027 -1.6389 0.0306 24784TIP3 OH245250 1.607 6.484 0.158 0.4853 -0.5517 0.1268 24784TIP3 H145251 1.626 6.395 0.189 3.2703 0.3660 1.4687 24784TIP3 H245252 1.687 6.511 0.112 -0.6005 0.9853 -0.9645 24785TIP3 OH245253 8.819 2.246 0.252 -0.2810 0.5321 -0.0947 24785TIP3 H145254 8.817 2.339 0.276 1.2803 0.6216 -0.2243 24785TIP3 H245255 8.848 2.245 0.161 0.9512 -0.1105 0.2807 24786TIP3 OH245256 2.760 9.686 0.364 -0.3145 -0.3868 -0.2352 24786TIP3 H145257 2.845 9.725 0.385 -0.7851 -0.0096 1.0897 24786TIP3 H245258 2.743 9.713 0.274 0.0617 1.2653 0.1560 24787TIP3 OH245259 5.624 3.132 0.970 -0.0637 -0.3158 0.2692 24787TIP3 H145260 5.574 3.137 0.889 0.7987 -0.0584 -0.2661 24787TIP3 H245261 5.599 3.210 1.019 -1.2733 -0.9377 0.6760 24788TIP3 OH245262 3.661 9.157 4.570 -0.1699 0.0236 -0.0690 24788TIP3 H145263 3.636 9.238 4.614 0.1408 -1.4904 3.2332 24788TIP3 H245264 3.733 9.182 4.512 -0.6572 2.2397 0.1963 24789TIP3 OH245265 1.990 1.042 11.006 -0.2161 -0.1763 0.4235 24789TIP3 H145266 2.045 1.030 10.928 -1.7990 -1.9373 -0.5065 24789TIP3 H245267 1.986 1.137 11.018 2.0704 0.0357 -0.1310 24790TIP3 OH245268 11.146 1.381 12.463 0.2802 0.4346 0.6432 24790TIP3 H145269 11.100 1.311 12.416 -1.2192 1.4799 0.4691 24790TIP3 H245270 11.149 1.352 12.554 -0.3712 0.1597 0.5819 24791TIP3 OH245271 2.373 0.076 11.915 0.4311 -0.2256 -0.5608 24791TIP3 H145272 2.446 0.019 11.940 2.3948 2.0611 -0.7521 24791TIP3 H245273 2.390 0.098 11.823 -0.2214 0.7473 -0.4616 24792TIP3 OH245274 6.556 10.578 10.405 -0.3194 -0.3692 0.3504 24792TIP3 H145275 6.642 10.617 10.420 -0.9017 0.0407 2.9869 24792TIP3 H245276 6.549 10.573 10.309 1.2218 2.7358 -0.0532 24793TIP3 OH245277 3.620 10.193 13.065 0.3265 -0.1372 -0.4354 24793TIP3 H145278 3.691 10.130 13.073 -1.9856 -2.7882 0.7491 24793TIP3 H245279 3.598 10.216 13.155 -1.1925 -0.4388 -0.7121 24794TIP3 OH245280 4.178 8.317 3.252 -0.4105 0.1487 0.7621 24794TIP3 H145281 4.263 8.309 3.294 -1.1244 1.2169 2.5158 24794TIP3 H245282 4.195 8.368 3.173 0.7231 -0.5808 0.5098 24795TIP3 OH245283 9.818 3.375 14.296 -0.7272 0.0577 0.3501 24795TIP3 H145284 9.767 3.409 14.369 -2.5908 -0.4558 -0.6379 24795TIP3 H245285 9.839 3.452 14.243 -2.7317 0.0704 -0.5445 24796TIP3 OH245286 5.550 2.812 3.824 0.3687 0.1180 -0.1185 24796TIP3 H145287 5.462 2.831 3.791 0.1294 0.6019 0.7634 24796TIP3 H245288 5.549 2.719 3.844 -0.2594 0.3112 0.7900 24797TIP3 OH245289 10.010 8.202 1.475 0.3721 0.2334 0.6121 24797TIP3 H145290 10.013 8.267 1.405 0.4096 0.6054 0.9570 24797TIP3 H245291 9.985 8.251 1.553 0.5185 -0.1417 0.9016 24798TIP3 OH245292 8.450 12.006 1.523 -0.2017 0.2911 0.1230 24798TIP3 H145293 8.432 11.974 1.612 -0.4495 -0.9927 -0.3708 24798TIP3 H245294 8.520 11.949 1.491 0.8656 1.6363 -0.0270 24799TIP3 OH245295 7.961 0.539 10.831 -0.3080 0.2908 -0.7324 24799TIP3 H145296 8.047 0.524 10.791 -0.3387 0.2175 -0.7734 24799TIP3 H245297 7.944 0.458 10.880 0.3094 0.8844 0.5007 24800TIP3 OH245298 11.425 1.107 9.811 0.2006 0.0662 -0.4090 24800TIP3 H145299 11.503 1.105 9.866 -0.3270 1.1158 0.4215 24800TIP3 H245300 11.450 1.159 9.735 0.4736 -0.0810 -0.4214 24801TIP3 OH245301 7.754 7.450 12.891 0.0934 0.0559 -0.0664 24801TIP3 H145302 7.733 7.455 12.984 -0.8095 1.1797 -0.3064 24801TIP3 H245303 7.799 7.532 12.872 1.0287 -0.5244 -0.4699 24802TIP3 OH245304 8.962 4.549 10.039 -0.3851 -0.0487 0.4483 24802TIP3 H145305 9.029 4.603 10.080 -0.9856 1.4412 -0.4800 24802TIP3 H245306 8.917 4.507 10.112 2.4899 -2.3741 1.0951 24803TIP3 OH245307 11.854 5.839 4.481 0.1210 0.6330 0.2740 24803TIP3 H145308 11.793 5.808 4.415 0.5330 0.0361 0.1597 24803TIP3 H245309 11.837 5.933 4.488 -0.2070 0.6279 -0.3798 24804TIP3 OH245310 12.043 10.089 11.313 -0.2495 0.2049 0.4252 24804TIP3 H145311 11.971 10.031 11.286 0.7853 -0.6156 -0.6466 24804TIP3 H245312 12.114 10.070 11.252 -0.2540 3.5182 -0.8061 24805TIP3 OH245313 5.648 9.517 3.588 0.4020 -0.0658 0.4026 24805TIP3 H145314 5.663 9.549 3.499 0.2938 1.8358 1.0178 24805TIP3 H245315 5.611 9.430 3.577 1.4272 -0.3252 -1.3814 24806TIP3 OH245316 7.443 0.789 13.162 -0.4170 -0.1728 -0.4263 24806TIP3 H145317 7.466 0.729 13.233 0.5316 -1.6508 -1.9082 24806TIP3 H245318 7.515 0.782 13.100 -2.0337 -0.3353 -2.3946 24807TIP3 OH245319 3.065 4.613 11.354 -0.3357 0.1055 -0.0598 24807TIP3 H145320 3.129 4.643 11.419 0.3931 0.1221 -0.7773 24807TIP3 H245321 3.023 4.693 11.322 -0.5312 0.1147 0.2139 24808TIP3 OH245322 0.554 3.723 15.235 0.0407 0.2295 -0.2043 24808TIP3 H145323 0.546 3.785 15.162 0.4847 0.5103 -0.0204 24808TIP3 H245324 0.538 3.776 15.313 -1.5859 -0.3079 -0.1576 24809TIP3 OH245325 5.858 9.552 12.701 0.8074 -0.6393 -0.3858 24809TIP3 H145326 5.949 9.552 12.731 1.1384 1.3672 -1.2761 24809TIP3 H245327 5.861 9.589 12.613 -0.9536 0.1755 -0.1512 24810TIP3 OH245328 3.395 6.199 11.786 0.2844 -0.1651 -0.0001 24810TIP3 H145329 3.357 6.112 11.775 1.6137 -0.9407 1.1526 24810TIP3 H245330 3.322 6.255 11.808 -0.2115 -1.6499 2.4508 24811TIP3 OH245331 1.078 6.365 10.778 -0.3692 -0.1991 -0.1430 24811TIP3 H145332 1.115 6.444 10.738 0.4006 -0.0753 0.7606 24811TIP3 H245333 1.041 6.397 10.861 0.1710 -0.8291 0.3439 24812TIP3 OH245334 11.576 9.647 0.903 -0.1373 -0.0140 -0.6723 24812TIP3 H145335 11.587 9.568 0.955 3.1593 0.8641 0.1758 24812TIP3 H245336 11.653 9.701 0.923 0.0479 1.5095 -4.5186 24813TIP3 OH245337 11.447 5.041 11.700 -0.3088 0.0769 -0.4780 24813TIP3 H145338 11.456 5.133 11.679 0.8642 -0.3271 -1.8913 24813TIP3 H245339 11.472 4.995 11.620 -0.3955 -1.4821 0.3443 24814TIP3 OH245340 5.039 9.846 14.829 0.3555 0.4619 -0.0653 24814TIP3 H145341 5.003 9.767 14.869 1.2347 -0.2628 -0.6393 24814TIP3 H245342 4.997 9.918 14.874 0.0450 -0.3378 0.9535 24815TIP3 OH245343 10.149 4.546 15.082 -0.1835 -0.7711 -0.0417 24815TIP3 H145344 10.156 4.461 15.125 0.4197 -0.2801 0.8709 24815TIP3 H245345 10.060 4.576 15.104 -0.2420 -0.9759 0.0008 24816TIP3 OH245346 3.332 0.166 5.893 -0.4092 0.0761 -0.5593 24816TIP3 H145347 3.388 0.135 5.964 -0.0972 0.4415 -0.6399 24816TIP3 H245348 3.254 0.200 5.936 -0.0927 0.5692 -0.3653 24817TIP3 OH245349 11.187 9.878 12.766 -0.3721 -0.1586 0.3613 24817TIP3 H145350 11.234 9.959 12.746 -1.0707 0.0999 -0.2609 24817TIP3 H245351 11.232 9.810 12.715 0.4562 -0.2454 1.1809 24818TIP3 OH245352 3.798 9.613 11.750 0.1533 -0.2543 -0.2661 24818TIP3 H145353 3.886 9.631 11.784 -0.8470 1.0805 1.7480 24818TIP3 H245354 3.747 9.588 11.826 -1.1679 -1.4537 -1.4757 24819TIP3 OH245355 4.404 8.611 14.712 -0.1931 0.4116 -0.0142 24819TIP3 H145356 4.419 8.583 14.802 2.1767 -1.1633 -0.7917 24819TIP3 H245357 4.443 8.698 14.706 0.4425 0.1499 0.2792 24820TIP3 OH245358 11.594 5.962 11.313 0.4370 0.4227 -0.1303 24820TIP3 H145359 11.517 6.011 11.342 -0.1547 -2.5002 4.2399 24820TIP3 H245360 11.666 5.999 11.364 -0.1055 -3.0056 3.6724 24821TIP3 OH245361 10.616 0.108 10.642 0.4862 -0.1436 -0.4038 24821TIP3 H145362 10.563 0.057 10.581 1.4891 -0.1357 -1.3179 24821TIP3 H245363 10.656 0.043 10.698 0.8581 -0.2862 -0.8276 24822TIP3 OH245364 1.124 3.907 1.442 -0.1612 -0.4043 -0.7862 24822TIP3 H145365 1.140 3.840 1.508 0.7694 1.6877 1.2875 24822TIP3 H245366 1.037 3.940 1.464 0.2685 0.4906 -0.3563 24823TIP3 OH245367 11.119 5.857 4.115 0.3517 0.6299 -0.0228 24823TIP3 H145368 11.095 5.946 4.141 -0.1438 0.6788 -0.6284 24823TIP3 H245369 11.127 5.861 4.020 -1.3540 -0.3554 -0.2580 24824TIP3 OH245370 11.519 6.858 1.649 0.5671 -0.1640 -0.1403 24824TIP3 H145371 11.603 6.894 1.676 1.4612 -0.8991 -1.7468 24824TIP3 H245372 11.542 6.783 1.594 -1.1477 -0.3182 -0.7202 24825TIP3 OH245373 4.437 8.751 1.250 -0.1963 -0.8221 0.1154 24825TIP3 H145374 4.530 8.771 1.263 -0.0578 0.4136 -2.1639 24825TIP3 H245375 4.435 8.703 1.167 -1.4348 -2.7566 1.1986 24826TIP3 OH245376 9.658 0.980 4.875 -0.1026 -0.3400 0.0846 24826TIP3 H145377 9.738 0.951 4.831 -0.3384 -0.7673 -0.0645 24826TIP3 H245378 9.632 0.905 4.929 0.1569 0.1582 0.9226 24827TIP3 OH245379 9.585 2.371 10.039 0.0668 0.3910 0.3707 24827TIP3 H145380 9.663 2.386 10.092 -0.1317 3.7142 -0.0751 24827TIP3 H245381 9.618 2.353 9.951 0.4892 3.1701 -0.1466 24828TIP3 OH245382 11.918 3.647 0.654 -0.4362 0.0590 0.3143 24828TIP3 H145383 11.985 3.654 0.723 -0.4489 -1.8043 0.5576 24828TIP3 H245384 11.847 3.597 0.695 -0.7047 -0.5450 -0.8555 24829TIP3 OH245385 10.105 6.349 3.959 0.2072 0.4904 0.1125 24829TIP3 H145386 10.044 6.278 3.979 0.3835 -0.1654 -1.5076 24829TIP3 H245387 10.049 6.427 3.951 0.1384 0.8234 2.9879 24830TIP3 OH245388 11.855 8.028 10.393 0.1508 0.0091 -0.2573 24830TIP3 H145389 11.797 8.065 10.326 0.2235 0.2829 -0.1717 24830TIP3 H245390 11.939 8.071 10.378 -0.4107 1.8769 1.4740 24831TIP3 OH245391 1.994 3.412 4.807 -0.0866 -0.1303 0.4053 24831TIP3 H145392 1.923 3.469 4.776 0.0827 0.2162 0.6518 24831TIP3 H245393 1.980 3.407 4.902 0.0370 -0.3134 0.4131 24832TIP3 OH245394 8.614 9.409 0.189 0.4360 0.6343 0.4216 24832TIP3 H145395 8.531 9.373 0.222 0.5333 0.4927 0.5140 24832TIP3 H245396 8.618 9.379 0.099 0.6654 0.1476 0.5898 24833TIP3 OH245397 0.596 1.168 2.752 0.2651 0.2309 -0.3478 24833TIP3 H145398 0.562 1.246 2.796 0.9809 -0.3961 1.4008 24833TIP3 H245399 0.688 1.166 2.775 0.1769 -1.3405 -0.0228 24834TIP3 OH245400 1.367 0.327 5.956 0.3865 0.5536 -0.3817 24834TIP3 H145401 1.319 0.394 5.907 1.0378 0.8027 -0.6908 24834TIP3 H245402 1.309 0.303 6.028 0.0653 1.3020 -0.3871 24835TIP3 OH245403 3.290 1.712 13.551 -0.0422 0.2537 -0.0230 24835TIP3 H145404 3.236 1.771 13.604 -2.5296 -0.8829 -1.0841 24835TIP3 H245405 3.297 1.633 13.605 -1.2764 -0.3434 -0.6818 24836TIP3 OH245406 9.451 1.104 2.436 -0.0431 -0.1285 -0.4340 24836TIP3 H145407 9.518 1.046 2.398 -0.9507 -1.2636 -0.3615 24836TIP3 H245408 9.415 1.054 2.510 1.0954 1.6821 1.4611 24837TIP3 OH245409 8.446 11.964 3.546 -1.0886 -0.5694 -0.1563 24837TIP3 H145410 8.373 11.963 3.608 -0.7438 -1.6494 0.2498 24837TIP3 H245411 8.404 11.970 3.460 -1.8417 -3.3138 -0.0882 24838TIP3 OH245412 1.542 9.677 13.014 -0.1508 -0.1220 -0.2681 24838TIP3 H145413 1.581 9.682 12.927 -2.3682 2.9625 -1.2441 24838TIP3 H245414 1.468 9.617 13.004 0.4948 -0.9839 -0.0422 24839TIP3 OH245415 0.073 8.404 13.826 0.6626 -0.1704 0.7372 24839TIP3 H145416 0.087 8.430 13.917 0.2992 -0.2792 0.8252 24839TIP3 H245417 12.117 8.450 13.800 0.3737 -0.6864 0.6920 24840TIP3 OH245418 2.398 3.496 0.376 -0.6245 -0.0231 0.3603 24840TIP3 H145419 2.456 3.456 0.312 1.0271 0.5915 1.4225 24840TIP3 H245420 2.336 3.547 0.324 0.6632 0.4419 -0.7611 24841TIP3 OH245421 10.115 6.033 3.542 0.1382 0.4286 0.0054 24841TIP3 H145422 10.153 6.048 3.456 0.9749 0.6799 0.4146 24841TIP3 H245423 10.071 5.948 3.534 2.3201 -0.7700 0.0158 24842TIP3 OH245424 5.838 2.988 15.135 0.0153 -0.3093 -0.5382 24842TIP3 H145425 5.839 2.894 15.117 0.4711 -0.7714 1.5952 24842TIP3 H245426 5.922 3.005 15.178 0.9053 1.5361 -2.7745 24843TIP3 OH245427 8.852 10.750 2.050 -0.6727 -0.0554 -0.2244 24843TIP3 H145428 8.838 10.656 2.053 0.7115 -0.2933 -0.5270 24843TIP3 H245429 8.888 10.766 1.962 -1.1790 0.7956 -0.2909 24844TIP3 OH245430 9.957 9.867 12.888 0.3145 -0.3181 -0.6812 24844TIP3 H145431 10.015 9.883 12.962 0.4572 -1.0118 -0.6365 24844TIP3 H245432 9.904 9.793 12.915 0.8784 -1.0651 -1.5636 24845TIP3 OH245433 0.242 8.116 5.774 0.0639 0.0613 -0.8001 24845TIP3 H145434 0.253 8.130 5.868 2.1654 3.2203 -1.3495 24845TIP3 H245435 0.229 8.022 5.765 0.9571 -0.5171 2.5379 24846TIP3 OH245436 8.401 3.156 10.790 -0.1964 -0.3696 0.1434 24846TIP3 H145437 8.344 3.131 10.717 -1.2460 1.9460 0.0916 24846TIP3 H245438 8.341 3.187 10.857 0.8779 -0.6574 1.2703 24847TIP3 OH245439 0.203 4.265 14.550 0.0879 -0.3678 -0.2382 24847TIP3 H145440 0.158 4.299 14.473 0.6987 -0.5986 -0.7031 24847TIP3 H245441 0.240 4.342 14.592 -0.4834 -0.2089 -0.0137 24848TIP3 OH245442 0.240 8.008 13.656 0.1943 -0.1402 -0.1506 24848TIP3 H145443 0.225 7.951 13.581 1.4175 -0.0311 -0.5118 24848TIP3 H245444 0.308 8.068 13.627 -0.8692 1.3485 0.3102 24849TIP3 OH245445 10.420 3.665 1.766 0.0188 0.4526 -0.6530 24849TIP3 H145446 10.436 3.589 1.822 -0.4881 0.0318 -1.0703 24849TIP3 H245447 10.422 3.739 1.826 1.7739 0.2589 -0.4190 24850TIP3 OH245448 8.394 4.445 4.397 -0.0422 0.7044 0.0546 24850TIP3 H145449 8.400 4.444 4.302 -1.5800 -0.6606 -0.0681 24850TIP3 H245450 8.462 4.506 4.425 0.9212 0.5799 -1.8731 24851TIP3 OH245451 10.432 6.159 1.507 -0.2275 -0.3091 0.5049 24851TIP3 H145452 10.392 6.216 1.573 0.6884 0.0022 0.8107 24851TIP3 H245453 10.359 6.130 1.452 -0.7774 0.7061 0.6907 24852TIP3 OH245454 10.760 2.956 13.468 0.0779 0.6901 -0.5109 24852TIP3 H145455 10.815 2.879 13.457 -1.7761 -0.6360 -0.8687 24852TIP3 H245456 10.731 2.952 13.559 0.5135 1.3623 -0.3340 24853TIP3 OH245457 3.257 10.378 0.263 0.5913 0.1203 -0.2624 24853TIP3 H145458 3.165 10.403 0.252 0.7179 0.8506 0.2238 24853TIP3 H245459 3.281 10.337 0.180 -0.1867 -0.1307 -0.3730 24854TIP3 OH245460 8.761 8.026 5.529 0.0405 -0.4707 0.0510 24854TIP3 H145461 8.723 8.006 5.614 -0.9086 1.4676 0.1321 24854TIP3 H245462 8.842 8.073 5.549 0.2600 -0.7684 -0.1251 24855TIP3 OH245463 8.061 2.907 14.728 -0.6188 -0.3554 -0.5477 24855TIP3 H145464 8.143 2.861 14.716 0.1750 1.0397 -0.7227 24855TIP3 H245465 8.075 2.960 14.807 -2.0040 -1.4532 0.4831 24856TIP3 OH245466 4.396 1.622 2.342 -0.5397 0.0556 0.6442 24856TIP3 H145467 4.385 1.700 2.396 -0.4303 1.6652 -1.5201 24856TIP3 H245468 4.489 1.601 2.349 0.2881 2.4324 -1.5578 24857TIP3 OH245469 4.661 1.062 4.846 -0.1107 0.2603 0.2755 24857TIP3 H145470 4.665 1.125 4.774 1.5913 2.0416 1.8258 24857TIP3 H245471 4.703 0.983 4.810 0.0533 0.8537 -0.9029 24858TIP3 OH245472 8.699 5.197 0.181 0.2846 -0.0954 -0.0734 24858TIP3 H145473 8.681 5.290 0.172 -0.7817 -0.3098 -0.3359 24858TIP3 H245474 8.794 5.191 0.192 0.2233 1.1199 1.3624 24859TIP3 OH245475 1.906 11.145 14.062 0.2616 -0.4407 0.6948 24859TIP3 H145476 1.860 11.183 14.137 -1.5683 0.0991 -0.6203 24859TIP3 H245477 1.861 11.062 14.046 0.6293 -0.5488 0.2023 24860TIP3 OH245478 6.437 12.086 13.546 0.6366 -0.4657 0.5993 24860TIP3 H145479 6.374 12.016 13.562 -0.9227 0.5637 -0.7894 24860TIP3 H245480 6.444 12.092 13.451 -1.6698 3.1652 0.4355 24861TIP3 OH245481 3.777 2.943 14.407 0.0976 -0.1669 -0.5434 24861TIP3 H145482 3.806 2.908 14.491 -0.3544 -0.1444 -0.3786 24861TIP3 H245483 3.857 2.945 14.353 1.0996 2.8218 0.8604 24862TIP3 OH245484 10.635 7.317 1.973 0.1777 -0.5207 0.6436 24862TIP3 H145485 10.565 7.316 1.908 -1.3042 0.9338 2.1104 24862TIP3 H245486 10.694 7.388 1.944 -1.1316 0.9640 1.4447 24863TIP3 OH245487 10.860 3.281 10.255 0.5311 -0.0813 0.3144 24863TIP3 H145488 10.943 3.276 10.207 0.2805 -0.1256 -0.1244 24863TIP3 H245489 10.809 3.346 10.206 1.4553 2.3404 2.3623 24864TIP3 OH245490 3.010 2.571 11.415 0.1125 -0.0375 -0.0124 24864TIP3 H145491 3.044 2.528 11.337 1.3552 1.2006 -0.1924 24864TIP3 H245492 3.023 2.664 11.398 -1.9605 0.4215 0.6046 24865TIP3 OH245493 8.078 10.840 15.090 -0.2827 -0.2956 0.2525 24865TIP3 H145494 8.074 10.778 15.163 -1.5564 -1.4628 -0.7414 24865TIP3 H245495 7.989 10.874 15.082 0.2387 1.1149 0.3094 24866TIP3 OH245496 4.717 3.412 10.288 -0.2755 0.2928 -0.0737 24866TIP3 H145497 4.750 3.334 10.333 -0.6352 -0.7544 -1.5615 24866TIP3 H245498 4.782 3.430 10.220 -0.0607 1.4816 0.4136 24867TIP3 OH245499 8.627 11.575 11.396 0.2030 0.4493 -0.7333 24867TIP3 H145500 8.674 11.632 11.457 -0.8002 0.3068 0.1855 24867TIP3 H245501 8.566 11.525 11.450 1.0412 -1.5290 -1.5163 24868TIP3 OH245502 11.641 0.913 11.909 0.3954 0.4450 -0.2279 24868TIP3 H145503 11.567 0.886 11.855 0.4298 0.0931 -0.0968 24868TIP3 H245504 11.680 0.986 11.861 1.9303 -1.4111 -1.9562 24869TIP3 OH245505 8.275 11.402 4.277 0.3399 0.2357 0.1189 24869TIP3 H145506 8.260 11.308 4.290 0.7649 0.0220 -0.8460 24869TIP3 H245507 8.364 11.417 4.307 0.5073 0.1906 -0.3384 24870TIP3 OH245508 2.627 1.732 11.611 -0.1748 -0.0023 0.6180 24870TIP3 H145509 2.585 1.661 11.659 -1.0188 0.9364 1.3083 24870TIP3 H245510 2.659 1.791 11.679 -0.5787 0.8924 0.0507 24871TIP3 OH245511 11.295 5.470 13.537 0.0745 -0.1711 -0.6848 24871TIP3 H145512 11.286 5.402 13.470 -1.1537 -1.2097 0.4898 24871TIP3 H245513 11.270 5.551 13.492 -2.2499 -1.0616 -1.1536 24872TIP3 OH245514 4.968 9.458 1.984 -0.3721 0.6810 -0.6757 24872TIP3 H145515 5.026 9.517 2.032 -1.0489 0.3022 0.6474 24872TIP3 H245516 4.967 9.378 2.036 -1.0269 0.2116 -1.3957 24873TIP3 OH245517 10.528 1.732 12.370 -0.0069 0.1526 -0.6084 24873TIP3 H145518 10.539 1.685 12.453 -0.3413 1.6485 0.3085 24873TIP3 H245519 10.612 1.719 12.324 -0.1344 -1.4208 -0.4507 24874TIP3 OH245520 1.543 8.051 2.258 0.0375 -0.3318 -0.5150 24874TIP3 H145521 1.628 8.026 2.292 0.3505 0.0070 -1.0399 24874TIP3 H245522 1.513 8.120 2.318 -0.6269 -1.5993 0.6607 24875TIP3 OH245523 1.567 11.881 2.774 -0.2312 -0.2325 -0.6364 24875TIP3 H145524 1.551 11.806 2.833 2.0444 -0.2834 0.0347 24875TIP3 H245525 1.518 11.953 2.814 -2.2240 -1.2345 -1.1242 24876TIP3 OH245526 11.594 11.517 4.830 0.1039 -0.1914 0.0208 24876TIP3 H145527 11.554 11.435 4.800 0.8598 -0.3297 -0.6403 24876TIP3 H245528 11.675 11.489 4.875 1.8942 0.2862 -2.6736 24877TIP3 OH245529 11.140 10.777 4.090 -0.3411 0.2169 -0.1042 24877TIP3 H145530 11.096 10.825 4.020 0.7694 4.0111 1.5068 24877TIP3 H245531 11.080 10.783 4.165 -0.4886 -1.7046 -0.0158 24878TIP3 OH245532 1.629 3.169 0.306 -0.6304 0.3519 0.1802 24878TIP3 H145533 1.616 3.077 0.282 1.2509 0.0190 0.2430 24878TIP3 H245534 1.675 3.207 0.231 -1.2416 1.2116 0.2235 24879TIP3 OH245535 3.706 0.281 10.631 -0.1730 -0.3286 -0.7386 24879TIP3 H145536 3.645 0.353 10.649 2.5340 1.9061 0.1466 24879TIP3 H245537 3.686 0.254 10.541 -1.3129 1.4607 -1.0684 24880TIP3 OH245538 10.083 3.980 13.510 0.0885 -0.0111 -0.0854 24880TIP3 H145539 10.023 3.933 13.567 -1.0936 2.0607 0.4605 24880TIP3 H245540 10.152 4.011 13.568 -0.3190 0.8178 -0.0359 24881TIP3 OH245541 1.980 12.121 11.270 0.3760 0.0218 0.1152 24881TIP3 H145542 1.999 12.049 11.210 3.3995 0.5568 0.2954 24881TIP3 H245543 1.915 12.084 11.331 -1.8454 -0.9253 -2.5906 24882TIP3 OH245544 6.209 4.707 13.884 0.4415 -0.0562 -0.2575 24882TIP3 H145545 6.281 4.730 13.825 0.6486 0.5672 0.2270 24882TIP3 H245546 6.206 4.779 13.947 -1.0796 0.2940 -0.6910 24883TIP3 OH245547 4.734 11.523 12.324 -0.5391 -0.1539 -0.3261 24883TIP3 H145548 4.679 11.535 12.401 -0.0857 -4.4873 0.9467 24883TIP3 H245549 4.676 11.543 12.250 -1.7280 1.7393 1.0337 24884TIP3 OH245550 0.250 3.429 15.123 -0.0125 0.2700 0.2479 24884TIP3 H145551 0.344 3.441 15.109 -0.1512 2.0948 0.6315 24884TIP3 H245552 0.237 3.448 15.216 -0.9354 1.4554 -0.0972 24885TIP3 OH245553 4.602 11.087 9.618 -0.3702 -0.4684 0.0360 24885TIP3 H145554 4.517 11.064 9.654 -0.5742 2.0145 1.3307 24885TIP3 H245555 4.593 11.075 9.523 -1.9784 -0.7019 0.2035 24886TIP3 OH245556 5.937 11.279 5.046 -0.6368 -0.2692 0.3298 24886TIP3 H145557 5.989 11.266 4.967 0.6327 -0.2779 1.1311 24886TIP3 H245558 5.917 11.372 5.047 0.2585 -0.0663 0.5196 24887TIP3 OH245559 9.070 9.255 2.053 -0.7366 0.2046 0.3133 24887TIP3 H145560 9.073 9.207 2.136 -2.1022 -0.3150 0.0905 24887TIP3 H245561 9.124 9.333 2.069 -0.4664 -0.1966 1.4805 24888TIP3 OH245562 5.461 6.906 14.017 -0.6504 -0.5515 0.1605 24888TIP3 H145563 5.481 6.975 13.954 -0.7644 -0.0719 0.6430 24888TIP3 H245564 5.529 6.914 14.084 -0.7058 -0.8650 0.2571 24889TIP3 OH245565 1.936 6.977 4.720 -0.6575 -0.2100 0.2170 24889TIP3 H145566 1.972 7.012 4.802 -0.5767 0.1573 0.0270 24889TIP3 H245567 2.003 6.916 4.689 -0.1741 0.5010 -0.1572 24890TIP3 OH245568 9.146 5.100 1.216 0.4034 0.1352 -0.0403 24890TIP3 H145569 9.159 5.194 1.227 1.0892 0.0143 0.2235 24890TIP3 H245570 9.218 5.060 1.265 0.6469 -0.5100 -0.8997 24891TIP3 OH245571 0.994 4.466 10.583 0.4283 -0.2194 0.1290 24891TIP3 H145572 1.059 4.533 10.608 1.1332 -1.4709 1.9181 24891TIP3 H245573 0.981 4.480 10.489 -1.1813 3.8591 0.7237 24892TIP3 OH245574 4.021 2.483 11.679 -0.1049 0.1555 0.0263 24892TIP3 H145575 4.020 2.411 11.742 0.7334 0.0376 -0.0891 24892TIP3 H245576 3.944 2.468 11.624 -0.1353 -0.4433 0.2259 24893TIP3 OH245577 9.790 6.518 15.243 0.5845 -0.1114 -0.0688 24893TIP3 H145578 9.883 6.493 15.238 0.8696 1.0517 -1.1424 24893TIP3 H245579 9.756 6.499 15.156 -0.5553 -1.7440 0.6829 24894TIP3 OH245580 3.834 1.902 11.379 -0.2788 -0.0651 -0.2677 24894TIP3 H145581 3.911 1.858 11.342 -0.6552 0.3446 -1.5743 24894TIP3 H245582 3.805 1.843 11.448 1.1517 -0.2715 0.1944 24895TIP3 OH245583 8.677 2.651 0.949 0.2353 -0.7195 -0.2149 24895TIP3 H145584 8.590 2.610 0.953 -0.6513 1.0493 3.8457 24895TIP3 H245585 8.664 2.726 0.891 -1.6014 0.5365 1.6583 24896TIP3 OH245586 11.350 9.823 1.064 -0.5347 -0.3855 -0.0988 24896TIP3 H145587 11.433 9.822 1.017 -0.0010 0.9438 0.7406 24896TIP3 H245588 11.330 9.916 1.076 -0.9465 -0.6547 1.7352 24897TIP3 OH245589 9.426 11.682 11.345 -0.0949 0.1138 0.4197 24897TIP3 H145590 9.371 11.604 11.356 -0.3005 0.3880 1.3901 24897TIP3 H245591 9.399 11.741 11.415 0.9443 0.5467 0.4732 24898TIP3 OH245592 10.912 11.311 13.998 -0.3685 0.2849 0.3628 24898TIP3 H145593 10.895 11.258 14.076 -1.2537 0.7395 0.4836 24898TIP3 H245594 10.841 11.374 13.996 -0.5225 0.0831 -0.9973 24899TIP3 OH245595 5.942 3.774 5.765 -0.7170 0.8081 0.6307 24899TIP3 H145596 6.018 3.811 5.720 1.0957 -3.8307 -0.7741 24899TIP3 H245597 5.871 3.778 5.701 0.0560 -0.0250 -0.3083 24900TIP3 OH245598 1.050 3.928 3.654 -0.0698 0.6203 0.6827 24900TIP3 H145599 1.050 4.021 3.674 -0.5012 1.4382 -2.5568 24900TIP3 H245600 0.959 3.901 3.661 -0.3419 1.0911 -0.7706 24901TIP3 OH245601 0.342 1.623 2.687 -0.1844 -0.5595 0.2020 24901TIP3 H145602 0.312 1.589 2.771 -0.4412 0.1743 0.4119 24901TIP3 H245603 0.318 1.715 2.688 -0.9778 -0.7319 -1.0325 24902TIP3 OH245604 1.455 2.827 5.604 0.3019 0.4772 -0.4069 24902TIP3 H145605 1.467 2.900 5.664 2.5912 -0.7527 0.7603 24902TIP3 H245606 1.475 2.863 5.518 0.4921 1.4247 0.0275 24903TIP3 OH245607 6.692 2.651 12.449 -0.3032 -0.3298 -0.7224 24903TIP3 H145608 6.632 2.717 12.416 1.0598 -0.1805 -3.0887 24903TIP3 H245609 6.759 2.700 12.497 -0.2339 -0.1481 -1.0041 24904TIP3 OH245610 3.083 5.383 11.633 -0.0999 0.1922 -0.6781 24904TIP3 H145611 2.998 5.354 11.665 0.0646 0.5208 0.0677 24904TIP3 H245612 3.077 5.478 11.629 -0.2562 0.1496 -2.0475 24905TIP3 OH245613 0.192 2.888 15.275 0.4000 -0.2413 0.4644 24905TIP3 H145614 0.286 2.903 15.261 0.5187 0.4373 1.7995 24905TIP3 H245615 0.183 2.793 15.279 0.4316 -0.5494 -3.1655 24906TIP3 OH245616 11.328 0.969 3.261 -0.3003 0.4572 0.2551 24906TIP3 H145617 11.337 1.057 3.224 -0.1490 0.2176 -0.2817 24906TIP3 H245618 11.234 0.955 3.266 -0.3476 1.0263 1.2552 24907TIP3 OH245619 6.188 5.308 1.836 0.2772 0.0820 -0.0459 24907TIP3 H145620 6.170 5.248 1.909 0.9601 0.0892 0.1370 24907TIP3 H245621 6.210 5.391 1.878 -2.0687 0.9109 -0.3192 24908TIP3 OH245622 7.022 1.349 14.806 -0.1290 -0.5723 -0.7234 24908TIP3 H145623 7.096 1.288 14.811 0.4128 0.1022 -0.2875 24908TIP3 H245624 6.977 1.326 14.725 -0.3143 -1.9689 -0.2565 24909TIP3 OH245625 4.144 10.390 15.266 0.1692 0.2725 0.0387 24909TIP3 H145626 4.163 10.423 15.177 -0.2507 0.5512 0.0483 24909TIP3 H245627 4.217 10.421 15.319 0.3844 0.1693 -0.1980 24910TIP3 OH245628 3.459 8.919 3.738 0.1186 0.0878 -0.0314 24910TIP3 H145629 3.533 8.871 3.775 0.6971 0.4019 -0.7525 24910TIP3 H245630 3.451 8.997 3.793 1.4145 0.8977 -0.9498 24911TIP3 OH245631 10.632 5.175 13.141 -0.0634 -0.2256 0.4243 24911TIP3 H145632 10.627 5.145 13.231 -0.8748 -0.7068 0.2288 24911TIP3 H245633 10.679 5.105 13.094 -1.3630 -0.9155 0.1024 24912TIP3 OH245634 6.355 4.834 0.304 0.3381 0.0218 0.5740 24912TIP3 H145635 6.395 4.869 0.384 -3.3489 1.3921 2.0320 24912TIP3 H245636 6.309 4.755 0.333 0.3553 -0.4271 -0.5849 24913TIP3 OH245637 5.738 3.485 9.222 -0.1758 0.2155 -0.6063 24913TIP3 H145638 5.692 3.510 9.302 0.0634 3.2979 -1.2982 24913TIP3 H245639 5.830 3.504 9.240 0.0568 -0.3702 -1.1551 24914TIP3 OH245640 7.549 8.993 4.222 -0.0578 -0.8684 0.5900 24914TIP3 H145641 7.642 9.003 4.242 -0.3386 1.0033 1.1808 24914TIP3 H245642 7.536 9.041 4.141 -1.0468 1.8943 2.2267 24915TIP3 OH245643 11.679 0.176 3.993 0.8019 0.1868 -0.4449 24915TIP3 H145644 11.704 0.095 3.947 -0.7657 0.2859 -1.5624 24915TIP3 H245645 11.745 0.240 3.967 0.5972 -0.0740 -1.6446 24916TIP3 OH245646 7.975 0.613 3.095 0.2851 0.0178 -0.1691 24916TIP3 H145647 7.925 0.684 3.057 0.2193 0.7416 1.1982 24916TIP3 H245648 7.920 0.535 3.083 -1.7169 0.9366 2.1439 24917TIP3 OH245649 12.080 7.064 5.101 -0.1119 0.1568 0.5436 24917TIP3 H145650 12.117 7.150 5.080 1.7439 -0.7867 -0.3274 24917TIP3 H245651 12.109 7.007 5.029 -2.1184 -1.0125 0.5760 24918TIP3 OH245652 3.164 9.487 10.548 -0.3181 -0.1600 0.0310 24918TIP3 H145653 3.205 9.546 10.485 0.6564 -1.1707 -0.3084 24918TIP3 H245654 3.090 9.448 10.500 -0.4395 0.1329 -0.0212 24919TIP3 OH245655 7.117 7.677 5.839 -0.2417 0.5218 0.1646 24919TIP3 H145656 7.144 7.662 5.930 -0.4254 0.2064 0.1683 24919TIP3 H245657 7.023 7.660 5.839 -0.2005 0.2943 -0.1368 24920TIP3 OH245658 3.676 3.444 12.215 -0.5499 0.4729 0.1105 24920TIP3 H145659 3.769 3.425 12.226 -0.5342 0.5831 0.1697 24920TIP3 H245660 3.672 3.501 12.139 -0.7308 -0.9213 -0.9806 24921TIP3 OH245661 6.388 2.776 2.768 0.2445 -0.2382 -0.1617 24921TIP3 H145662 6.477 2.753 2.792 0.0083 -0.4415 0.5493 24921TIP3 H245663 6.339 2.772 2.850 0.0919 2.3859 -0.0556 24922TIP3 OH245664 0.608 8.295 2.498 -0.0570 -0.5088 -0.1106 24922TIP3 H145665 0.619 8.377 2.546 1.5545 -1.3948 1.1347 24922TIP3 H245666 0.519 8.299 2.464 -0.0543 1.6973 -0.0191 24923TIP3 OH245667 10.551 9.025 11.476 -0.4983 -0.6190 0.3208 24923TIP3 H145668 10.537 9.014 11.382 -2.1238 0.8599 0.3296 24923TIP3 H245669 10.627 8.970 11.496 0.4345 -0.2865 -2.0062 24924TIP3 OH245670 8.827 4.741 14.348 0.6722 0.0866 0.4416 24924TIP3 H145671 8.737 4.733 14.314 -0.5425 -0.6540 3.4844 24924TIP3 H245672 8.866 4.811 14.295 -2.1027 1.2819 -0.2498 24925TIP3 OH245673 10.016 6.007 1.590 0.1819 0.6863 0.0358 24925TIP3 H145674 9.987 5.962 1.510 0.9715 -1.2274 0.7451 24925TIP3 H245675 9.936 6.027 1.637 -0.2363 0.6858 -0.6636 24926TIP3 OH245676 5.855 0.859 9.863 -0.7399 0.7396 0.0487 24926TIP3 H145677 5.928 0.920 9.877 0.0681 -0.5253 1.7024 24926TIP3 H245678 5.868 0.826 9.774 -0.0902 1.5407 -0.1695 24927TIP3 OH245679 1.527 3.185 11.411 -0.4124 0.1053 0.0879 24927TIP3 H145680 1.458 3.244 11.382 -0.0716 1.3689 1.7108 24927TIP3 H245681 1.530 3.196 11.506 1.7350 -0.2162 0.1168 24928TIP3 OH245682 8.311 8.865 0.613 -0.0676 -0.2324 -0.0336 24928TIP3 H145683 8.337 8.805 0.683 -0.2281 1.2076 1.3150 24928TIP3 H245684 8.392 8.910 0.588 -0.2866 0.4078 0.3828 24929TIP3 OH245685 11.250 10.084 11.565 0.5571 0.5753 0.0689 24929TIP3 H145686 11.185 10.109 11.630 0.1753 0.9963 -0.4614 24929TIP3 H245687 11.235 9.991 11.551 0.4702 0.5393 0.3915 24930TIP3 OH245688 4.851 5.527 15.436 0.5543 0.5762 0.4954 24930TIP3 H145689 4.890 5.447 15.399 1.0926 1.0031 0.1164 24930TIP3 H245690 4.916 5.560 0.037 1.3600 1.9351 -1.0026 24931TIP3 OH245691 2.315 3.392 1.923 0.1809 -0.0758 -0.4316 24931TIP3 H145692 2.231 3.386 1.877 -0.5393 -2.3405 1.0003 24931TIP3 H245693 2.378 3.351 1.864 -0.1249 -0.2323 -0.6493 24932TIP3 OH245694 1.348 2.556 0.895 0.2842 -0.0036 0.5878 24932TIP3 H145695 1.384 2.500 0.826 -0.1508 0.4419 -0.0056 24932TIP3 H245696 1.294 2.620 0.848 -1.0375 -0.4636 1.4370 24933TIP3 OH245697 0.463 1.858 13.021 -0.1000 0.4437 -0.1622 24933TIP3 H145698 0.489 1.809 13.099 -1.0745 -1.4220 -0.9618 24933TIP3 H245699 0.367 1.865 13.028 -0.4067 -1.2365 -1.9776 24934TIP3 OH245700 5.898 9.708 1.990 -0.2827 -0.3699 0.0673 24934TIP3 H145701 5.986 9.738 1.966 0.0226 -0.7504 0.7046 24934TIP3 H245702 5.845 9.788 1.992 0.3814 0.0657 1.1290 24935TIP3 OH245703 7.514 12.065 2.633 -0.6570 -0.5084 0.1497 24935TIP3 H145704 7.433 12.090 2.589 -0.4340 0.5985 0.3329 24935TIP3 H245705 7.583 12.088 2.571 -0.4817 -1.5660 -0.0575 24936TIP3 OH245706 11.954 3.259 13.580 -0.3904 -0.0049 -0.2603 24936TIP3 H145707 11.880 3.204 13.606 0.4400 -0.7449 0.6050 24936TIP3 H245708 11.927 3.298 13.497 -1.4849 -0.7832 -0.2863 24937TIP3 OH245709 6.723 3.848 1.733 0.8013 -0.3164 -0.2321 24937TIP3 H145710 6.674 3.929 1.747 2.5616 0.8828 -0.6692 24937TIP3 H245711 6.750 3.852 1.641 1.5146 -1.0455 -0.0645 24938TIP3 OH245712 1.085 9.797 5.267 0.0001 0.7941 -0.8714 24938TIP3 H145713 1.104 9.805 5.361 0.6554 -1.8069 -0.6952 24938TIP3 H245714 1.147 9.857 5.225 0.3893 1.2424 0.2984 24939TIP3 OH245715 8.193 5.076 14.015 0.4580 -0.0851 -0.2089 24939TIP3 H145716 8.263 5.085 13.950 2.2904 -0.3261 1.6495 24939TIP3 H245717 8.150 4.994 13.992 0.9551 -0.0761 -1.2153 24940TIP3 OH245718 7.684 10.880 4.268 0.1350 0.2010 -0.1240 24940TIP3 H145719 7.657 10.924 4.188 -0.1119 -0.3961 -0.3717 24940TIP3 H245720 7.674 10.786 4.249 -0.5258 0.0664 0.8104 24941TIP3 OH245721 0.915 8.367 13.149 -0.5327 0.0545 -0.1698 24941TIP3 H145722 1.010 8.365 13.159 -0.6291 -0.8474 0.6710 24941TIP3 H245723 0.881 8.341 13.234 -1.5158 -0.7577 -0.7904 24942TIP3 OH245724 11.836 0.024 0.425 -0.3847 0.0571 -0.2940 24942TIP3 H145725 11.864 0.007 0.515 3.9607 -0.2786 -1.4840 24942TIP3 H245726 11.860 12.069 0.377 1.1858 1.6846 -2.3600 24943TIP3 OH245727 11.624 9.696 12.379 -0.3834 0.8088 0.1263 24943TIP3 H145728 11.695 9.633 12.366 1.3264 2.6785 -0.2009 24943TIP3 H245729 11.550 9.660 12.332 0.7638 -0.5836 -0.6799 24944TIP3 OH245730 1.557 2.437 10.921 0.2819 0.0474 0.5698 24944TIP3 H145731 1.607 2.355 10.924 0.3511 0.0074 -0.9845 24944TIP3 H245732 1.490 2.427 10.989 -0.0259 -1.5215 0.0773 24945TIP3 OH245733 10.981 9.782 0.575 0.1597 -0.4688 0.2916 24945TIP3 H145734 11.052 9.808 0.633 0.2398 2.4676 -0.9406 24945TIP3 H245735 10.938 9.864 0.552 -2.4834 -1.9712 -0.4961 24946TIP3 OH245736 1.372 10.817 3.722 0.1814 -0.0066 0.2266 24946TIP3 H145737 1.388 10.843 3.813 0.6008 -2.5745 0.9561 24946TIP3 H245738 1.336 10.896 3.681 0.9902 1.5421 2.3186 24947TIP3 OH245739 3.763 0.157 5.313 -0.1914 0.0909 0.5290 24947TIP3 H145740 3.671 0.137 5.330 -0.5791 0.1275 -1.3115 24947TIP3 H245741 3.769 0.162 5.218 1.3137 2.0716 0.6650 24948TIP3 OH245742 4.060 5.890 10.992 -0.6695 0.4395 0.1716 24948TIP3 H145743 4.040 5.796 10.999 -0.7704 0.4701 0.2974 24948TIP3 H245744 4.035 5.913 10.902 -3.9193 1.1020 1.1015 24949TIP3 OH245745 0.387 7.189 1.996 0.4231 0.0450 -0.3640 24949TIP3 H145746 0.301 7.167 2.032 0.5581 -0.3736 -0.2861 24949TIP3 H245747 0.448 7.168 2.067 0.6585 -0.4383 -0.7037 24950TIP3 OH245748 9.598 1.591 11.184 -0.2414 -0.7843 0.9848 24950TIP3 H145749 9.522 1.640 11.215 1.0109 2.3873 -0.5356 24950TIP3 H245750 9.672 1.631 11.229 0.9129 -0.6941 -0.8887 24951TIP3 OH245751 0.626 5.809 10.816 -0.1589 0.2480 -0.1356 24951TIP3 H145752 0.691 5.857 10.866 -2.0095 1.6093 1.1191 24951TIP3 H245753 0.579 5.757 10.882 -1.3358 0.5092 -0.7437 24952TIP3 OH245754 11.870 11.971 5.674 -0.0298 -0.0130 0.2799 24952TIP3 H145755 11.934 12.042 5.684 -0.1589 0.3016 -0.8923 24952TIP3 H245756 11.817 11.975 5.753 0.7158 0.4333 0.7681 24953TIP3 OH245757 9.884 4.224 4.246 -0.5212 -0.1888 -0.0350 24953TIP3 H145758 9.830 4.162 4.198 -0.5748 0.3018 -0.6257 24953TIP3 H245759 9.966 4.177 4.263 -0.5870 -0.4431 -0.4127 24954TIP3 OH245760 4.957 7.058 11.462 0.3445 0.1883 -0.0432 24954TIP3 H145761 4.936 7.007 11.540 0.9722 0.0682 0.0515 24954TIP3 H245762 4.876 7.059 11.411 0.6241 -1.8800 -0.5986 24955TIP3 OH245763 11.945 11.724 11.715 -0.1959 0.0147 0.1843 24955TIP3 H145764 11.895 11.725 11.797 3.4491 0.3569 2.6290 24955TIP3 H245765 12.008 11.653 11.726 1.6164 1.2496 -1.4730 24956TIP3 OH245766 11.626 3.294 0.777 -0.2899 0.1102 0.0503 24956TIP3 H145767 11.541 3.324 0.809 0.1172 0.2660 1.0307 24956TIP3 H245768 11.630 3.202 0.803 -0.3806 -0.0497 -0.4865 24957TIP3 OH245769 11.455 1.837 1.580 -0.9655 -0.4146 0.2948 24957TIP3 H145770 11.450 1.808 1.489 -1.5104 0.2527 0.1026 24957TIP3 H245771 11.530 1.790 1.616 0.4018 0.6593 -1.0074 24958TIP3 OH245772 8.076 4.847 13.929 -0.0027 0.0432 -0.4628 24958TIP3 H145773 8.025 4.887 13.859 -0.7545 -1.3393 -0.7383 24958TIP3 H245774 8.013 4.831 14.000 0.2188 -0.8334 -0.4448 24959TIP3 OH245775 5.430 4.837 11.047 0.0072 -0.4819 0.0630 24959TIP3 H145776 5.388 4.758 11.081 1.2487 -0.7365 1.1052 24959TIP3 H245777 5.493 4.861 11.115 -0.7308 1.7510 0.0379 24960TIP3 OH245778 9.058 11.356 13.001 0.7662 0.7834 0.1832 24960TIP3 H145779 9.139 11.398 12.974 0.8924 0.4237 0.0023 24960TIP3 H245780 8.995 11.428 13.007 0.5608 0.8199 -1.7153 24961TIP3 OH245781 1.234 0.014 11.161 0.4709 -0.4081 0.0573 24961TIP3 H145782 1.165 12.073 11.144 -0.3262 0.1778 0.9482 24961TIP3 H245783 1.209 0.055 11.244 0.9847 0.9848 -0.4332 24962TIP3 OH245784 6.803 10.514 10.884 0.4341 -0.3876 -0.0574 24962TIP3 H145785 6.737 10.471 10.830 -0.0455 -0.0194 0.2209 24962TIP3 H245786 6.780 10.491 10.974 -1.1421 2.1231 0.2839 24963TIP3 OH245787 3.646 7.484 4.112 0.3815 0.4385 -0.7284 24963TIP3 H145788 3.718 7.436 4.072 -0.7054 -0.0801 -2.1555 24963TIP3 H245789 3.654 7.466 4.206 -0.0820 -2.7478 -1.2072 24964TIP3 OH245790 0.083 3.670 3.168 0.4829 0.3217 0.0889 24964TIP3 H145791 0.173 3.662 3.136 0.3589 1.4932 -0.5703 24964TIP3 H245792 0.091 3.662 3.263 1.2525 0.2195 0.0212 24965TIP3 OH245793 8.417 10.854 12.029 -0.2212 0.2273 -0.3531 24965TIP3 H145794 8.449 10.877 12.116 1.1338 -0.3920 -0.6719 24965TIP3 H245795 8.417 10.759 12.027 1.1046 0.2189 -1.4909 24966TIP3 OH245796 1.369 4.455 0.362 0.1802 -0.1183 -0.6964 24966TIP3 H145797 1.282 4.461 0.401 0.2315 2.0254 -0.8151 24966TIP3 H245798 1.430 4.471 0.435 0.5653 -2.3930 -0.4448 24967TIP3 OH245799 11.849 6.450 3.603 -0.3613 0.0838 -0.3372 24967TIP3 H145800 11.876 6.539 3.581 0.6423 0.1271 0.9650 24967TIP3 H245801 11.898 6.428 3.682 0.6555 -2.2098 -1.4886 24968TIP3 OH245802 1.184 9.438 12.536 0.0443 -0.5358 0.3162 24968TIP3 H145803 1.170 9.501 12.607 -0.2741 1.0056 -1.0596 24968TIP3 H245804 1.102 9.438 12.487 0.8454 -0.1875 -1.0856 24969TIP3 OH245805 3.839 1.921 4.615 -0.3944 -0.8399 0.0618 24969TIP3 H145806 3.806 1.929 4.525 0.8328 2.0802 -0.2220 24969TIP3 H245807 3.794 1.991 4.663 0.4715 -1.0684 1.2467 24970TIP3 OH245808 5.804 0.910 4.166 -0.0654 0.5442 -0.1948 24970TIP3 H145809 5.878 0.891 4.224 -0.2103 1.1331 0.1979 24970TIP3 H245810 5.748 0.833 4.171 -0.3337 0.7939 0.8630 24971TIP3 OH245811 11.255 1.233 15.079 0.1568 -0.0825 0.0136 24971TIP3 H145812 11.171 1.272 15.101 0.5087 0.7562 -0.0919 24971TIP3 H245813 11.320 1.297 15.107 0.7117 -0.1158 -1.1377 24972TIP3 OH245814 1.890 6.588 10.131 0.1366 -0.5243 -0.4400 24972TIP3 H145815 1.795 6.576 10.129 0.0352 0.0230 0.5271 24972TIP3 H245816 1.909 6.609 10.223 1.4284 -2.5530 -0.1973 24973TIP3 OH245817 3.618 8.919 12.151 0.2368 0.0405 -0.4021 24973TIP3 H145818 3.622 8.881 12.063 0.5658 0.0177 -0.3792 24973TIP3 H245819 3.526 8.944 12.162 0.0836 -0.4437 -0.5488 24974TIP3 OH245820 0.007 9.182 11.967 -0.3603 0.2912 0.1640 24974TIP3 H145821 12.078 9.224 11.899 -3.4747 1.2930 2.8992 24974TIP3 H245822 12.079 9.105 11.992 0.8113 -0.1664 1.2472 24975TIP3 OH245823 2.866 3.443 11.392 -0.2925 0.0268 -0.0538 24975TIP3 H145824 2.772 3.457 11.386 -0.0471 1.9479 0.0299 24975TIP3 H245825 2.885 3.450 11.485 0.2115 2.0055 -0.2600 24976TIP3 OH245826 0.674 5.091 12.866 0.0542 -0.5172 0.0568 24976TIP3 H145827 0.664 5.122 12.956 0.5873 -0.0994 -0.0209 24976TIP3 H245828 0.657 5.168 12.812 0.7567 -0.5106 -0.1613 24977TIP3 OH245829 9.084 4.293 15.304 0.2686 0.1737 -0.6018 24977TIP3 H145830 9.002 4.250 15.282 1.0047 -0.6773 -1.8307 24977TIP3 H245831 9.128 4.232 15.363 0.5725 0.0355 -0.9712 24978TIP3 OH245832 9.883 3.339 11.247 0.0182 0.2877 -0.7229 24978TIP3 H145833 9.911 3.250 11.227 1.1727 0.6874 -0.9483 24978TIP3 H245834 9.822 3.329 11.319 -0.5734 -0.7643 -1.3360 24979TIP3 OH245835 6.598 4.453 9.466 0.5206 -0.4793 0.0758 24979TIP3 H145836 6.513 4.461 9.423 1.6208 1.3645 -1.8967 24979TIP3 H245837 6.626 4.363 9.448 0.9003 0.1918 -3.0842 24980TIP3 OH245838 3.508 11.995 10.316 0.2847 -0.0492 0.0964 24980TIP3 H145839 3.503 11.906 10.282 2.3295 -0.1437 -0.1014 24980TIP3 H245840 3.517 12.050 10.238 2.3059 -0.0179 0.3036 24981TIP3 OH245841 8.496 2.425 12.412 -0.2981 -0.5627 -0.0235 24981TIP3 H145842 8.464 2.513 12.435 -1.6006 -1.0797 0.2311 24981TIP3 H245843 8.434 2.394 12.346 -0.1125 -1.4682 0.2228 24982TIP3 OH245844 0.898 11.356 5.045 0.7576 -0.3995 -0.6544 24982TIP3 H145845 0.904 11.313 5.130 0.2010 -1.2122 -1.0163 24982TIP3 H245846 0.956 11.304 4.988 -0.0230 -0.7638 -1.1274 24983TIP3 OH245847 6.344 0.758 15.127 0.6436 0.2234 -0.6106 24983TIP3 H145848 6.251 0.773 15.142 0.8482 1.9556 -0.9522 24983TIP3 H245849 6.349 0.666 15.101 -0.5435 -0.9025 2.6658 24984TIP3 OH245850 6.689 7.386 13.356 -0.5332 -0.2294 0.4026 24984TIP3 H145851 6.745 7.309 13.367 0.2735 0.3619 0.4724 24984TIP3 H245852 6.611 7.352 13.311 -1.0437 -1.4578 2.0706 24985TIP3 OH245853 10.675 1.953 14.212 -0.3430 0.0937 0.6328 24985TIP3 H145854 10.770 1.961 14.222 -0.2189 -2.0518 1.8672 24985TIP3 H245855 10.639 1.996 14.290 -0.4293 1.1414 0.0335 24986TIP3 OH245856 0.801 5.197 13.413 -0.3207 0.2240 0.5018 24986TIP3 H145857 0.772 5.268 13.469 -1.7195 0.6185 -0.6515 24986TIP3 H245858 0.854 5.239 13.345 0.0132 -0.0317 0.5982 24987TIP3 OH245859 5.604 11.004 10.674 0.5037 0.6386 -0.5324 24987TIP3 H145860 5.660 11.068 10.717 0.2652 0.3504 0.2272 24987TIP3 H245861 5.588 10.937 10.741 1.2862 -0.5667 -1.4905 24988TIP3 OH245862 3.578 9.896 12.768 0.1533 0.0527 0.1006 24988TIP3 H145863 3.543 9.973 12.723 -0.5379 -1.2463 -1.7097 24988TIP3 H245864 3.668 9.889 12.737 -0.3657 -0.9220 -1.2255 24989TIP3 OH245865 9.597 8.729 1.579 0.0596 -0.4985 -0.4048 24989TIP3 H145866 9.568 8.667 1.646 -1.2389 0.0833 -0.4111 24989TIP3 H245867 9.517 8.767 1.543 0.7964 1.5693 -0.0460 24990TIP3 OH245868 1.454 5.972 3.679 0.2417 0.0298 0.8064 24990TIP3 H145869 1.531 5.929 3.643 -0.8275 1.4419 -3.8984 24990TIP3 H245870 1.393 5.901 3.697 0.3941 -0.8170 -1.6929 24991TIP3 OH245871 9.898 1.022 15.052 0.1289 -0.3549 -0.2334 24991TIP3 H145872 9.905 1.043 14.960 -6.5827 0.7227 -1.0188 24991TIP3 H245873 9.894 1.106 15.097 -0.3865 -0.7221 0.4508 24992TIP3 OH245874 6.904 5.794 0.976 0.1034 0.0688 -0.3655 24992TIP3 H145875 6.970 5.735 1.012 1.3553 0.7846 -1.4075 24992TIP3 H245876 6.839 5.802 1.045 1.0204 -0.7827 0.6317 24993TIP3 OH245877 8.430 7.911 11.914 0.2449 -0.4105 -0.3331 24993TIP3 H145878 8.412 7.862 11.834 0.2829 0.4698 -0.8848 24993TIP3 H245879 8.428 7.844 11.983 -0.3551 -1.0838 -0.9827 24994TIP3 OH245880 1.564 3.453 12.370 0.4568 0.5424 0.1772 24994TIP3 H145881 1.506 3.387 12.332 -0.7707 1.9847 -0.5460 24994TIP3 H245882 1.574 3.519 12.301 -0.8376 2.6301 1.8627 24995TIP3 OH245883 8.768 5.049 4.441 0.6718 0.2277 -0.2706 24995TIP3 H145884 8.758 5.018 4.531 1.1321 0.3119 -0.1896 24995TIP3 H245885 8.683 5.034 4.401 0.4269 0.3018 0.2152 24996TIP3 OH245886 6.584 5.663 4.664 0.3331 0.5424 -1.1515 24996TIP3 H145887 6.523 5.737 4.656 0.1150 0.5770 0.4565 24996TIP3 H245888 6.530 5.590 4.693 1.2546 1.0555 2.2621 24997TIP3 OH245889 11.731 8.241 10.219 0.0500 0.3213 0.5368 24997TIP3 H145890 11.723 8.317 10.162 0.1994 0.1321 0.2570 24997TIP3 H245891 11.743 8.276 10.307 -1.5286 0.6273 0.6567 24998TIP3 OH245892 1.356 5.342 10.190 0.2775 0.2666 0.1374 24998TIP3 H145893 1.406 5.336 10.108 0.8053 1.0878 0.3913 24998TIP3 H245894 1.401 5.283 10.250 -0.5953 -0.9817 -0.3835 24999TIP3 OH245895 1.916 8.083 3.622 -0.2195 0.0725 0.4602 24999TIP3 H145896 1.888 8.019 3.688 -0.8784 0.7550 0.8642 24999TIP3 H245897 1.950 8.030 3.550 1.8236 -0.6794 1.8850 25000TIP3 OH245898 3.007 0.225 5.425 0.1306 0.4748 -0.3228 25000TIP3 H145899 2.962 0.169 5.488 0.9667 -0.2938 -0.3854 25000TIP3 H245900 3.064 0.165 5.377 1.4245 1.4607 -0.0580 25001TIP3 OH245901 6.172 2.430 1.467 0.5018 0.0284 -0.5978 25001TIP3 H145902 6.146 2.449 1.377 0.4495 0.2158 -0.5423 25001TIP3 H245903 6.246 2.487 1.484 -0.6779 1.4148 0.1209 25002TIP3 OH245904 7.592 9.130 2.342 0.1847 -0.2336 -0.4001 25002TIP3 H145905 7.655 9.059 2.355 -0.8516 -0.9157 1.2287 25002TIP3 H245906 7.525 9.093 2.285 -0.6468 -0.8025 0.9010 25003TIP3 OH245907 3.045 9.178 6.172 0.1470 0.0016 -0.1617 25003TIP3 H145908 3.070 9.226 6.251 0.1587 2.4354 -1.5419 25003TIP3 H245909 3.128 9.149 6.135 0.2281 -0.0683 0.0713 25004TIP3 OH245910 4.894 4.620 7.360 0.1783 -0.0232 0.2244 25004TIP3 H145911 4.850 4.704 7.373 0.2008 0.0422 -0.1098 25004TIP3 H245912 4.965 4.620 7.424 0.7340 0.6022 -0.3743 25005TIP3 OH245913 3.565 1.699 10.993 -1.2014 0.7189 -0.2349 25005TIP3 H145914 3.619 1.721 11.068 -2.1871 -1.6520 1.2997 25005TIP3 H245915 3.608 1.741 10.918 0.3449 2.3553 1.4852 25006TIP3 OH245916 6.405 8.879 13.163 0.2494 0.1810 0.3587 25006TIP3 H145917 6.473 8.836 13.111 -2.1971 -0.6234 -2.4751 25006TIP3 H245918 6.396 8.823 13.240 2.0245 -0.2774 0.2847 25007TIP3 OH245919 9.946 11.245 10.065 0.1821 -0.4158 0.6123 25007TIP3 H145920 9.926 11.165 10.114 -0.6750 -0.0481 0.8885 25007TIP3 H245921 9.947 11.314 10.132 0.5672 -0.1412 0.3280 25008TIP3 OH245922 7.364 1.248 2.801 -0.3650 -0.2282 0.2428 25008TIP3 H145923 7.430 1.296 2.852 -1.9503 1.2693 0.9742 25008TIP3 H245924 7.286 1.249 2.856 -0.8897 -2.4232 -0.3767 25009TIP3 OH245925 9.695 1.517 10.823 0.6055 0.2910 -0.1912 25009TIP3 H145926 9.727 1.554 10.906 -1.3402 2.6223 -0.3594 25009TIP3 H245927 9.759 1.546 10.758 1.0107 0.2659 0.1866 25010TIP3 OH245928 1.640 1.762 1.663 -0.2877 0.3068 0.1401 25010TIP3 H145929 1.577 1.692 1.677 0.6554 -0.5100 0.3823 25010TIP3 H245930 1.719 1.734 1.711 0.7991 0.5693 -1.4100 25011TIP3 OH245931 1.576 4.890 3.571 0.2664 0.6519 -0.0697 25011TIP3 H145932 1.650 4.835 3.544 1.0487 1.3215 0.6447 25011TIP3 H245933 1.604 4.979 3.546 0.3796 1.1053 1.5777 25012TIP3 OH245934 7.716 11.651 0.148 0.0213 -0.2563 0.4293 25012TIP3 H145935 7.624 11.639 0.126 -0.0819 1.0962 0.0180 25012TIP3 H245936 7.748 11.716 0.084 0.2567 2.2504 2.8919 25013TIP3 OH245937 2.154 7.820 15.166 -0.0622 -0.2661 0.2001 25013TIP3 H145938 2.099 7.806 15.089 -1.0004 0.1469 0.7799 25013TIP3 H245939 2.093 7.837 15.237 0.8313 1.8133 0.5516 25014TIP3 OH245940 5.687 4.626 3.439 -0.7645 0.0697 0.0627 25014TIP3 H145941 5.747 4.561 3.403 -1.0556 -0.4250 0.4708 25014TIP3 H245942 5.636 4.579 3.504 1.2834 1.4019 2.8380 25015TIP3 OH245943 5.485 7.107 10.751 0.3246 0.1021 0.1763 25015TIP3 H145944 5.468 7.117 10.845 0.7267 0.3897 0.2226 25015TIP3 H245945 5.576 7.132 10.740 0.1766 0.4485 -0.3473 25016TIP3 OH245946 7.514 11.728 8.858 -0.1335 0.0265 -0.2820 25016TIP3 H145947 7.593 11.723 8.803 0.1823 0.8862 0.0709 25016TIP3 H245948 7.541 11.782 8.932 -0.1699 -2.1340 1.4045 25017TIP3 OH245949 8.097 4.421 14.332 -0.1986 -0.5085 0.1724 25017TIP3 H145950 8.012 4.449 14.366 -1.1219 -1.3013 -1.3775 25017TIP3 H245951 8.126 4.354 14.394 -0.4099 0.1587 1.0247 25018TIP3 OH245952 1.586 2.194 0.657 0.1070 0.0541 -0.2956 25018TIP3 H145953 1.513 2.244 0.693 -0.4117 -0.7109 -0.2509 25018TIP3 H245954 1.558 2.103 0.664 1.3356 -0.3023 0.3132 25019TIP3 OH245955 1.048 3.497 13.263 -0.4159 -0.3335 0.0273 25019TIP3 H145956 0.978 3.493 13.328 -0.3346 0.6013 0.1819 25019TIP3 H245957 1.017 3.561 13.198 0.0999 -0.2395 -0.1290 25020TIP3 OH245958 8.076 3.596 14.825 0.0126 -0.5486 0.0445 25020TIP3 H145959 8.071 3.674 14.880 2.2486 -0.0278 -0.3650 25020TIP3 H245960 8.083 3.524 14.887 0.2016 -0.1961 0.4408 25021TIP3 OH245961 10.873 11.226 11.475 -1.0127 -0.2822 -0.4681 25021TIP3 H145962 10.813 11.240 11.548 0.5038 -0.0370 0.7900 25021TIP3 H245963 10.884 11.313 11.436 -0.4398 -0.0515 0.1741 25022TIP3 OH245964 1.237 8.900 2.506 0.0066 0.2094 0.4519 25022TIP3 H145965 1.277 8.883 2.592 -2.8167 0.6532 1.9528 25022TIP3 H245966 1.249 8.994 2.493 2.0335 -0.1398 -0.5727 25023TIP3 OH245967 7.398 11.030 0.281 0.5075 0.6152 0.0963 25023TIP3 H145968 7.483 11.023 0.325 1.3570 -1.5496 -1.6566 25023TIP3 H245969 7.389 10.946 0.234 -1.0811 2.0613 -2.4121 25024TIP3 OH245970 1.271 5.869 6.457 0.0987 0.6478 -0.0513 25024TIP3 H145971 1.321 5.922 6.519 0.5160 0.3085 -0.0989 25024TIP3 H245972 1.320 5.787 6.450 0.8871 1.2333 -1.9471 25025TIP3 OH245973 8.676 6.585 0.143 0.0795 -0.4012 -0.3921 25025TIP3 H145974 8.697 6.491 0.148 1.4092 -0.1690 -1.0679 25025TIP3 H245975 8.588 6.588 0.106 -0.4662 -1.4016 0.7338 25026TIP3 OH245976 1.442 8.392 11.523 -0.1365 -0.0197 0.2649 25026TIP3 H145977 1.350 8.418 11.530 -0.3973 -0.6764 -0.5924 25026TIP3 H245978 1.489 8.458 11.574 -1.1302 0.0109 1.1935 25027TIP3 OH245979 6.214 11.108 9.785 -0.4433 0.5876 -0.6304 25027TIP3 H145980 6.260 11.182 9.825 -0.8016 0.4594 0.0254 25027TIP3 H245981 6.233 11.116 9.692 0.2642 0.9874 -0.4588 25028TIP3 OH245982 9.864 2.001 1.821 -0.8398 -1.2484 0.0398 25028TIP3 H145983 9.883 2.095 1.826 0.2438 -1.5325 2.7008 25028TIP3 H245984 9.905 1.972 1.740 -1.2890 0.5731 -0.8815 25029TIP3 OH245985 0.342 9.755 11.110 -0.4800 -0.3510 0.2835 25029TIP3 H145986 0.302 9.808 11.041 1.2901 0.1429 -0.4121 25029TIP3 H245987 0.377 9.678 11.065 0.6190 -0.0653 0.6237 25030TIP3 OH245988 3.923 0.101 12.899 -0.1927 -0.1476 0.8663 25030TIP3 H145989 3.954 0.115 12.989 1.4906 2.2014 0.0311 25030TIP3 H245990 3.912 0.189 12.864 -0.3162 -0.9971 -1.3970 25031TIP3 OH245991 0.873 6.830 0.300 -0.0889 0.5649 0.0884 25031TIP3 H145992 0.818 6.880 0.362 -0.2431 -0.0748 0.4826 25031TIP3 H245993 0.960 6.833 0.338 -0.2632 -0.1852 0.5802 25032TIP3 OH245994 0.940 0.113 13.503 -0.0253 -0.1342 0.0634 25032TIP3 H145995 1.016 0.170 13.512 0.0691 -0.1271 -0.6756 25032TIP3 H245996 0.964 0.033 13.549 -0.1059 0.3645 0.9863 25033TIP3 OH245997 1.306 1.121 0.762 -0.2592 -0.0324 0.8107 25033TIP3 H145998 1.328 1.064 0.836 0.3719 -0.9385 -0.0545 25033TIP3 H245999 1.387 1.167 0.742 0.5197 -2.0981 -1.2746 25034TIP3 OH246000 1.103 3.645 15.387 -0.5929 0.5971 0.5050 25034TIP3 H146001 1.160 3.719 15.406 0.2636 0.4031 -1.0970 25034TIP3 H246002 1.147 3.570 15.428 -1.4846 0.9432 2.1663 25035TIP3 OH246003 8.223 3.514 13.660 0.6223 -0.2366 0.4228 25035TIP3 H146004 8.226 3.454 13.734 0.7491 -1.3640 -0.4791 25035TIP3 H246005 8.281 3.587 13.685 0.5411 -0.5315 1.4814 25036TIP3 OH246006 8.461 7.381 14.783 0.4530 0.2491 0.6563 25036TIP3 H146007 8.536 7.324 14.762 1.0750 1.0104 0.7666 25036TIP3 H246008 8.463 7.449 14.716 0.0758 0.4870 0.8848 25037TIP3 OH246009 11.459 3.359 14.762 0.0188 -0.0685 -0.2548 25037TIP3 H146010 11.428 3.435 14.714 0.5101 -0.6259 -1.4962 25037TIP3 H246011 11.547 3.383 14.792 -0.6889 0.6797 1.3483 25038TIP3 OH246012 10.346 5.702 4.152 0.2656 0.2207 -0.3116 25038TIP3 H146013 10.427 5.715 4.103 -0.4855 -0.5053 -1.8044 25038TIP3 H246014 10.361 5.622 4.202 1.2459 1.2690 1.1583 25039TIP3 OH246015 0.158 8.042 1.509 0.7999 0.4374 -0.1880 25039TIP3 H146016 0.127 8.108 1.571 1.2692 1.2624 -0.8191 25039TIP3 H246017 0.234 8.003 1.553 0.2071 -0.0648 0.4121 25040TIP3 OH246018 11.736 11.905 9.336 -0.1057 -0.3696 -0.0822 25040TIP3 H146019 11.830 11.894 9.349 0.1255 1.5595 0.2132 25040TIP3 H246020 11.698 11.901 9.424 -0.3148 -1.2119 -0.2076 25041TIP3 OH246021 7.807 3.283 0.673 -0.2782 -0.0712 -0.5572 25041TIP3 H146022 7.846 3.223 0.609 2.0673 0.0142 0.6936 25041TIP3 H246023 7.769 3.225 0.739 -0.2698 -0.1684 -0.6358 25042TIP3 OH246024 5.935 10.085 0.538 -0.1013 0.5027 0.2405 25042TIP3 H146025 5.887 10.124 0.465 1.4709 1.1429 -0.4879 25042TIP3 H246026 5.882 10.009 0.563 -0.4853 0.0305 -1.8202 25043TIP3 OH246027 2.241 2.724 9.619 -0.3952 -1.0817 0.0655 25043TIP3 H146028 2.189 2.783 9.675 0.7034 0.2579 -0.2805 25043TIP3 H246029 2.332 2.747 9.639 0.0269 -0.9661 -1.8466 25044TIP3 OH246030 2.927 2.005 12.340 0.3135 -0.1004 -0.1489 25044TIP3 H146031 2.976 1.926 12.361 -0.5139 -0.6524 -0.2757 25044TIP3 H246032 2.946 2.064 12.413 1.5812 -0.0943 -0.4548 25045TIP3 OH246033 8.206 2.299 3.953 -0.6532 -0.3179 0.3889 25045TIP3 H146034 8.269 2.259 3.893 0.2336 1.7282 -0.1274 25045TIP3 H246035 8.124 2.253 3.936 -0.0408 -0.9016 -1.2072 25046TIP3 OH246036 2.091 5.100 14.498 0.1220 -0.0070 0.4854 25046TIP3 H146037 2.127 5.117 14.411 0.3112 -1.3066 0.2912 25046TIP3 H246038 2.155 5.138 14.558 0.4011 0.1787 0.0808 25047TIP3 OH246039 3.452 5.867 0.969 0.0024 0.8656 -0.1204 25047TIP3 H146040 3.450 5.772 0.978 -0.5283 0.9006 0.1607 25047TIP3 H246041 3.393 5.885 0.896 0.6718 0.9316 -0.6609 25048TIP3 OH246042 8.934 6.705 0.284 0.1903 -0.7499 0.0483 25048TIP3 H146043 8.882 6.770 0.237 -0.1247 -0.6616 0.5026 25048TIP3 H246044 8.992 6.757 0.340 1.1281 -0.8433 -0.8260 25049TIP3 OH246045 7.567 3.964 13.493 -0.3511 -0.2461 -0.0973 25049TIP3 H146046 7.570 3.889 13.552 -0.4053 -1.1995 -1.2780 25049TIP3 H246047 7.601 4.037 13.545 1.3666 -1.4481 0.5452 25050TIP3 OH246048 10.203 8.582 5.789 0.1261 0.2278 -0.0419 25050TIP3 H146049 10.202 8.672 5.757 -1.2324 0.0404 -0.6090 25050TIP3 H246050 10.262 8.583 5.864 0.1954 1.5609 -0.1010 25051TIP3 OH246051 1.746 9.759 10.279 -0.1367 0.0195 -0.0430 25051TIP3 H146052 1.772 9.725 10.365 0.0613 0.1960 -0.0332 25051TIP3 H246053 1.786 9.846 10.274 0.7042 -0.3892 -0.7338 25052TIP3 OH246054 10.298 2.979 4.147 -0.2074 -0.0528 0.0164 25052TIP3 H146055 10.327 2.888 4.136 -1.2536 -0.3479 -0.4453 25052TIP3 H246056 10.203 2.975 4.137 -0.2619 1.1064 -0.0474 25053TIP3 OH246057 9.667 4.237 15.404 -0.0015 -0.2749 0.5534 25053TIP3 H146058 9.676 4.294 0.020 -0.2615 0.0185 0.3677 25053TIP3 H246059 9.748 4.251 15.354 0.8157 -1.5094 1.4551 25054TIP3 OH246060 2.291 0.566 0.732 0.4579 0.1063 0.3371 25054TIP3 H146061 2.251 0.488 0.693 1.2770 -0.0238 -0.2542 25054TIP3 H246062 2.330 0.535 0.814 0.8210 -0.1094 0.0805 25055TIP3 OH246063 2.282 1.811 12.778 0.4763 -0.0032 1.0460 25055TIP3 H146064 2.208 1.751 12.792 0.4568 -0.2184 0.0466 25055TIP3 H246065 2.359 1.754 12.778 0.4140 -0.1041 -0.4056 25056TIP3 OH246066 9.008 10.661 2.659 -0.1468 0.4576 -0.2335 25056TIP3 H146067 8.968 10.605 2.593 0.2813 0.5763 -0.5994 25056TIP3 H246068 9.101 10.638 2.656 0.0635 1.3494 -0.5386 25057TIP3 OH246069 3.150 5.445 12.802 -0.1847 -0.0617 0.0475 25057TIP3 H146070 3.170 5.352 12.813 -1.7204 -0.3592 0.5740 25057TIP3 H246071 3.137 5.455 12.708 -1.4493 -0.7230 0.1253 25058TIP3 OH246072 7.300 1.427 9.890 0.8153 -0.0278 -0.7326 25058TIP3 H146073 7.348 1.446 9.810 2.7787 -0.0446 0.3831 25058TIP3 H246074 7.301 1.332 9.897 -1.0006 -0.1602 -1.5930 25059TIP3 OH246075 4.384 9.064 5.912 -0.1173 -0.5400 -0.1127 25059TIP3 H146076 4.475 9.052 5.936 0.0950 -0.5504 -0.8953 25059TIP3 H246077 4.335 9.013 5.977 0.4966 -1.5497 -0.4309 25060TIP3 OH246078 2.996 10.514 12.265 0.2057 0.0522 0.4954 25060TIP3 H146079 2.995 10.445 12.331 0.6799 -1.8986 -1.4138 25060TIP3 H246080 3.088 10.541 12.260 1.2582 -3.2614 -2.5531 25061TIP3 OH246081 6.119 10.543 3.914 0.0411 0.7643 -0.1373 25061TIP3 H146082 6.058 10.475 3.941 -0.0938 0.0180 -2.1442 25061TIP3 H246083 6.117 10.541 3.818 3.3826 0.5082 -0.3458 25062TIP3 OH246084 6.088 7.975 10.829 -0.8273 0.0054 0.6676 25062TIP3 H146085 6.011 8.011 10.784 -1.2675 -1.3567 0.2488 25062TIP3 H246086 6.147 7.950 10.758 0.0812 1.1796 0.9966 25063TIP3 OH246087 10.526 6.746 1.148 -0.3241 -0.0281 -0.2796 25063TIP3 H146088 10.605 6.781 1.107 -0.5529 0.7345 -0.0926 25063TIP3 H246089 10.545 6.654 1.163 -0.0826 -0.2240 -1.7201 25064TIP3 OH246090 2.623 9.855 13.587 -0.1270 -0.0922 -0.0606 25064TIP3 H146091 2.705 9.824 13.549 0.4194 -0.6473 1.4832 25064TIP3 H246092 2.649 9.895 13.670 -1.2936 0.8449 -0.1198 25065TIP3 OH246093 11.599 8.811 0.323 0.2915 0.4607 -0.6461 25065TIP3 H146094 11.597 8.840 0.414 -0.0060 0.5215 -0.6708 25065TIP3 H246095 11.646 8.881 0.277 1.1749 0.0429 -0.4076 25066TIP3 OH246096 11.428 7.683 14.025 -0.3568 0.0880 0.0950 25066TIP3 H146097 11.396 7.692 14.115 2.6303 -0.2718 1.3024 25066TIP3 H246098 11.422 7.590 14.006 0.4824 -0.0668 0.5504 25067TIP3 OH246099 4.038 2.659 11.010 -0.3515 0.0017 -0.3047 25067TIP3 H146100 4.123 2.671 11.051 0.9715 -2.8876 -1.9525 25067TIP3 H246101 4.003 2.579 11.049 -1.1657 -0.2260 -1.4545 25068TIP3 OH246102 3.680 3.388 10.613 0.3335 -0.5468 0.2145 25068TIP3 H146103 3.691 3.475 10.574 -0.8519 -0.1816 0.6607 25068TIP3 H246104 3.585 3.378 10.623 0.3410 -2.4010 -0.9726 25069TIP3 OH246105 0.024 0.629 12.814 0.5752 -0.7995 -0.3899 25069TIP3 H146106 0.045 0.623 12.907 -0.6927 0.2624 -0.0061 25069TIP3 H246107 0.095 0.683 12.778 -0.6240 1.6271 0.6331 25070TIP3 OH246108 9.248 4.882 2.148 -0.0565 -0.1404 -0.2456 25070TIP3 H146109 9.237 4.878 2.243 0.2952 -0.9139 -0.2261 25070TIP3 H246110 9.170 4.928 2.116 -0.3949 -0.2729 0.3792 25071TIP3 OH246111 1.240 0.987 12.605 -0.1141 -0.3552 0.1288 25071TIP3 H146112 1.158 1.032 12.627 -0.7433 -0.7880 -1.1818 25071TIP3 H246113 1.304 1.057 12.593 -0.8060 0.1347 -0.8072 25072TIP3 OH246114 3.103 9.547 14.220 -0.4820 0.1020 -0.3871 25072TIP3 H146115 3.021 9.497 14.220 0.2585 -1.3247 2.5464 25072TIP3 H246116 3.098 9.600 14.299 1.8227 -0.8728 0.4949 25073TIP3 OH246117 2.221 7.117 2.013 0.1037 0.2766 0.2329 25073TIP3 H146118 2.146 7.072 2.051 0.6199 -1.3092 -0.5626 25073TIP3 H246119 2.221 7.093 1.921 1.2516 0.7282 0.0837 25074TIP3 OH246120 7.435 11.566 13.243 -0.1526 -0.2319 0.3882 25074TIP3 H146121 7.495 11.511 13.294 -0.9145 1.1459 3.0061 25074TIP3 H246122 7.348 11.535 13.266 -0.5325 0.6618 0.2122 25075TIP3 OH246123 2.794 0.495 4.589 0.2168 0.2400 -0.2181 25075TIP3 H146124 2.713 0.546 4.588 -0.9044 -1.4559 0.1085 25075TIP3 H246125 2.842 0.527 4.666 0.6517 2.3553 -1.2883 25076TIP3 OH246126 6.817 3.332 11.491 -0.0262 0.1035 -0.1736 25076TIP3 H146127 6.863 3.416 11.494 -0.0695 0.2120 -1.8593 25076TIP3 H246128 6.865 3.277 11.553 1.6417 0.5888 -0.9754 25077TIP3 OH246129 10.499 4.580 11.922 -0.8736 0.3404 0.2448 25077TIP3 H146130 10.517 4.644 11.853 -0.5295 0.0714 0.0850 25077TIP3 H246131 10.411 4.603 11.953 -0.2198 1.7719 1.1392 25078TIP3 OH246132 8.671 0.497 12.038 -0.1917 -0.6635 0.3158 25078TIP3 H146133 8.717 0.577 12.065 -1.0633 0.0299 -0.2068 25078TIP3 H246134 8.693 0.433 12.106 0.4073 0.0520 0.8210 25079TIP3 OH246135 1.589 8.404 2.053 -0.2319 -0.0397 0.1685 25079TIP3 H146136 1.654 8.373 2.115 -0.0001 1.1832 0.5691 25079TIP3 H246137 1.636 8.408 1.969 -0.5447 -1.6853 -0.1022 25080TIP3 OH246138 10.711 0.590 2.312 0.0590 -0.1036 -0.0446 25080TIP3 H146139 10.763 0.510 2.299 0.6283 -0.0067 1.4530 25080TIP3 H246140 10.711 0.603 2.406 -0.7296 1.2252 -0.2095 25081TIP3 OH246141 8.327 5.386 0.165 0.8932 0.5193 -0.0276 25081TIP3 H146142 8.317 5.378 0.260 -0.8230 -0.2571 -0.2429 25081TIP3 H246143 8.274 5.315 0.128 2.8626 -0.2584 -1.5657 25082TIP3 OH246144 9.550 6.997 4.663 0.6924 -0.2379 -0.5494 25082TIP3 H146145 9.606 7.042 4.601 1.5083 -0.6240 -0.1141 25082TIP3 H246146 9.469 6.981 4.615 -1.1162 4.7438 0.2734 25083TIP3 OH246147 6.049 12.054 4.905 0.2351 -0.4105 0.0741 25083TIP3 H146148 6.049 0.022 4.931 1.5426 0.0125 -1.2453 25083TIP3 H246149 6.090 12.009 4.979 -0.0085 0.1243 0.5451 25084TIP3 OH246150 11.408 1.128 5.248 -0.3125 0.2352 -0.0478 25084TIP3 H146151 11.451 1.138 5.333 -1.1038 0.9862 0.2891 25084TIP3 H246152 11.404 1.034 5.234 -0.0082 0.1078 0.6741 25085TIP3 OH246153 9.160 4.702 9.741 0.0898 0.0064 0.0908 25085TIP3 H146154 9.252 4.708 9.768 -0.3434 2.1398 1.2793 25085TIP3 H246155 9.155 4.619 9.693 2.2409 -1.0123 1.4671 25086TIP3 OH246156 9.495 8.666 5.037 0.0037 -0.4048 -0.2701 25086TIP3 H146157 9.558 8.737 5.046 -3.0048 2.3163 1.9595 25086TIP3 H246158 9.503 8.637 4.947 2.6198 1.5389 -0.7539 25087TIP3 OH246159 0.060 8.495 9.314 -0.1864 0.3217 0.5367 25087TIP3 H146160 0.086 8.404 9.299 -1.5467 0.0123 -0.1343 25087TIP3 H246161 12.114 8.489 9.380 -0.1466 0.9000 0.6384 25088TIP3 OH246162 2.129 0.612 1.653 0.1695 -0.5108 -0.5583 25088TIP3 H146163 2.142 0.546 1.721 1.3725 0.5254 0.2551 25088TIP3 H246164 2.054 0.663 1.684 -0.7815 -1.4801 -1.2029 25089TIP3 OH246165 3.418 7.947 5.007 0.7074 0.0728 -0.1544 25089TIP3 H146166 3.503 7.971 5.043 0.8908 -0.4807 -0.2018 25089TIP3 H246167 3.365 8.026 5.014 0.7141 -0.0254 1.4010 25090TIP3 OH246168 2.399 9.387 2.515 0.0526 -0.3839 -0.6157 25090TIP3 H146169 2.452 9.445 2.460 -0.4168 -0.0150 -0.6880 25090TIP3 H246170 2.342 9.446 2.565 -0.4867 -0.7771 -0.7488 25091TIP3 OH246171 2.214 2.341 0.195 0.1391 0.1308 -0.4353 25091TIP3 H146172 2.290 2.364 0.247 0.2883 1.1121 -1.0516 25091TIP3 H246173 2.155 2.416 0.205 -0.7650 -0.6248 0.0534 25092TIP3 OH246174 5.077 5.067 1.126 0.2244 -0.0188 -0.3839 25092TIP3 H146175 5.091 4.972 1.124 1.8716 0.2055 -0.5895 25092TIP3 H246176 5.084 5.090 1.218 -0.6381 -0.1359 -0.2760 25093TIP3 OH246177 7.252 3.924 13.524 -0.2027 0.4363 0.6629 25093TIP3 H146178 7.221 3.855 13.583 -0.9691 -0.1389 -0.3731 25093TIP3 H246179 7.347 3.922 13.532 -0.2188 -0.6660 0.7584 25094TIP3 OH246180 8.185 5.159 10.641 0.1123 -0.6411 0.3886 25094TIP3 H146181 8.141 5.155 10.726 0.5218 -1.8784 0.5632 25094TIP3 H246182 8.132 5.220 10.589 -0.3647 -0.1744 1.3993 25095TIP3 OH246183 0.980 9.959 15.011 -0.3676 -0.2273 -0.0291 25095TIP3 H146184 0.916 10.029 15.000 -1.3664 -0.9909 0.7697 25095TIP3 H246185 1.004 9.962 15.103 1.9219 1.0088 -0.5962 25096TIP3 OH246186 6.577 9.351 10.764 -0.2336 0.5784 0.2547 25096TIP3 H146187 6.664 9.357 10.804 0.2202 -3.1393 0.2200 25096TIP3 H246188 6.530 9.290 10.820 -2.9669 2.6042 0.3307 25097TIP3 OH246189 0.796 8.976 11.156 -0.0372 0.0440 -0.9201 25097TIP3 H146190 0.831 8.938 11.237 0.7315 0.6883 -0.9414 25097TIP3 H246191 0.716 8.925 11.139 -0.5682 0.3097 0.5885 25098TIP3 OH246192 0.845 7.932 10.930 0.6244 -0.2191 -0.2687 25098TIP3 H146193 0.927 7.893 10.960 -0.5173 -1.8420 0.8989 25098TIP3 H246194 0.776 7.883 10.975 -0.9673 3.1138 1.3259 25099TIP3 OH246195 1.218 9.943 12.158 -0.1983 -0.1658 -0.2825 25099TIP3 H146196 1.214 9.897 12.242 -1.4932 0.5034 0.0441 25099TIP3 H246197 1.137 9.993 12.154 0.2035 0.4230 -1.5943 25100TIP3 OH246198 9.639 10.440 12.192 -0.1009 0.1491 0.1808 25100TIP3 H146199 9.729 10.410 12.183 0.5687 2.2845 -1.1808 25100TIP3 H246200 9.588 10.379 12.139 1.1004 0.9420 -2.0135 25101TIP3 OH246201 10.658 10.121 11.407 -0.3773 -0.2779 -0.3444 25101TIP3 H146202 10.669 10.127 11.501 -2.5496 0.3050 -0.0778 25101TIP3 H246203 10.693 10.035 11.383 0.3455 -0.3574 0.9442 25102TIP3 OH246204 8.760 7.572 15.340 -0.1595 -0.7664 -0.0519 25102TIP3 H146205 8.851 7.584 15.367 0.4135 -0.5178 -1.9594 25102TIP3 H246206 8.765 7.539 15.250 -1.9566 -0.2935 -0.3736 25103TIP3 OH246207 10.840 10.588 2.616 -0.8118 0.2516 -0.7408 25103TIP3 H146208 10.860 10.506 2.570 0.7054 -0.8842 1.7513 25103TIP3 H246209 10.901 10.652 2.579 1.2543 -0.9429 0.3896 25104TIP3 OH246210 2.212 8.071 1.629 0.0127 -0.0234 0.8487 25104TIP3 H146211 2.191 8.049 1.720 0.6520 0.9576 1.2537 25104TIP3 H246212 2.198 8.165 1.624 2.0974 0.3115 0.5425 25105TIP3 OH246213 3.783 9.761 12.363 0.0140 0.1521 -0.4361 25105TIP3 H146214 3.703 9.794 12.324 0.5966 1.2282 -0.7576 25105TIP3 H246215 3.823 9.838 12.404 -0.0007 -0.7043 1.2844 25106TIP3 OH246216 5.601 0.467 0.070 -1.0908 0.1749 -0.1267 25106TIP3 H146217 5.523 0.474 0.015 -0.5917 2.6578 -0.6407 25106TIP3 H246218 5.574 0.505 0.154 -0.2379 2.0268 -0.6293 25107TIP3 OH246219 10.110 6.133 11.229 0.0745 0.0190 0.2159 25107TIP3 H146220 10.023 6.169 11.211 0.1560 -0.0828 -0.3747 25107TIP3 H246221 10.094 6.040 11.245 -0.0436 0.1725 1.0483 25108TIP3 OH246222 5.900 4.774 3.352 -0.2129 0.3513 -0.0402 25108TIP3 H146223 5.894 4.850 3.409 0.6991 0.1215 0.3832 25108TIP3 H246224 5.837 4.711 3.387 -0.6892 0.7510 -0.1618 25109TIP3 OH246225 8.273 4.231 12.994 0.0791 -0.2868 -0.6502 25109TIP3 H146226 8.232 4.179 13.063 1.5339 0.5805 0.9638 25109TIP3 H246227 8.316 4.168 12.937 0.5424 -0.9331 0.4022 25110TIP3 OH246228 7.471 11.962 9.328 -0.3198 0.3189 -0.2877 25110TIP3 H146229 7.485 11.998 9.240 0.4386 -1.1632 -0.8058 25110TIP3 H246230 7.505 12.029 9.387 1.4373 0.3168 -1.2278 25111TIP3 OH246231 7.393 8.893 13.959 0.1175 -0.5622 0.4481 25111TIP3 H146232 7.449 8.957 13.914 1.7481 -1.8755 0.4919 25111TIP3 H246233 7.318 8.881 13.901 0.1551 0.8306 0.0889 25112TIP3 OH246234 0.247 5.499 1.444 -0.1979 0.3762 -0.0179 25112TIP3 H146235 0.273 5.563 1.378 -1.2763 0.5941 -0.2444 25112TIP3 H246236 0.307 5.515 1.517 0.7670 0.3797 -0.7761 25113TIP3 OH246237 3.102 11.381 3.796 0.2531 -0.1124 0.0315 25113TIP3 H146238 3.104 11.477 3.797 -0.3684 -0.0342 -1.7682 25113TIP3 H246239 3.014 11.360 3.765 0.8473 -1.2162 -0.9811 25114TIP3 OH246240 10.728 6.437 13.059 -0.2504 -0.2419 0.1175 25114TIP3 H146241 10.801 6.406 13.006 -1.5887 -1.4198 -1.1019 25114TIP3 H246242 10.770 6.476 13.136 1.6639 -0.4565 -0.7515 25115TIP3 OH246243 0.024 0.658 4.201 0.3875 0.3905 -0.9798 25115TIP3 H146244 0.025 0.612 4.285 0.0703 -3.2250 -2.7849 25115TIP3 H246245 0.115 0.656 4.171 0.1568 -0.2784 -1.6615 25116TIP3 OH246246 8.049 3.771 10.998 0.0145 -0.0140 0.0986 25116TIP3 H146247 8.121 3.807 11.050 -1.3673 3.3246 0.0014 25116TIP3 H246248 8.059 3.676 11.004 2.6230 0.2910 2.5315 25117TIP3 OH246249 1.113 5.744 11.667 -0.4057 -0.0151 -0.1068 25117TIP3 H146250 1.161 5.826 11.656 -1.2128 0.4488 -0.2319 25117TIP3 H246251 1.063 5.734 11.586 -1.4050 0.1093 0.4741 25118TIP3 OH246252 4.731 10.363 5.496 -0.1100 -0.2214 0.1788 25118TIP3 H146253 4.826 10.357 5.482 -0.1871 -1.2963 -0.0056 25118TIP3 H246254 4.707 10.275 5.527 -1.2452 -0.3283 -0.9705 25119TIP3 OH246255 3.606 8.983 2.788 0.0967 0.2522 -0.3721 25119TIP3 H146256 3.685 8.958 2.740 -0.6182 0.5950 -1.7711 25119TIP3 H246257 3.615 9.077 2.803 -0.6871 0.6085 -1.8710 25120TIP3 OH246258 3.560 8.540 3.731 0.0524 0.3764 -0.3355 25120TIP3 H146259 3.607 8.475 3.783 1.6997 1.1554 -0.7770 25120TIP3 H246260 3.590 8.624 3.766 -1.9068 0.9474 0.1107 25121TIP3 OH246261 1.895 0.176 1.781 -0.4549 0.1728 0.2807 25121TIP3 H146262 1.927 0.219 1.860 1.1396 -1.1712 0.4226 25121TIP3 H246263 1.908 0.241 1.711 -1.6180 1.2647 1.0418 25122TIP3 OH246264 3.927 10.058 13.926 0.6068 0.0827 -0.0934 25122TIP3 H146265 3.894 10.056 14.016 2.4978 -1.2469 0.6371 25122TIP3 H246266 3.864 10.005 13.877 -1.1025 1.7730 0.1316 25123TIP3 OH246267 5.636 6.655 14.392 0.1932 -0.1140 0.3802 25123TIP3 H146268 5.650 6.561 14.399 -1.6765 -0.4621 -0.0952 25123TIP3 H246269 5.588 6.679 14.472 -0.1275 0.2588 0.0831 25124TIP3 OH246270 5.081 5.641 1.494 -0.2188 -0.2238 0.3403 25124TIP3 H146271 4.994 5.604 1.479 -0.9288 1.4355 0.1939 25124TIP3 H246272 5.110 5.603 1.576 -0.6649 -1.5214 -0.0769 25125TIP3 OH246273 0.628 5.402 12.004 0.4321 -0.0129 -0.3330 25125TIP3 H146274 0.660 5.434 12.088 0.5006 0.8530 -0.6886 25125TIP3 H246275 0.578 5.475 11.968 -0.0177 -0.5567 -0.8222 25126TIP3 OH246276 12.008 2.396 14.601 0.0035 -0.0705 0.1481 25126TIP3 H146277 12.004 2.324 14.539 0.6792 -0.3154 0.3758 25126TIP3 H246278 12.060 2.361 14.674 -0.7819 0.2031 0.8555 25127TIP3 OH246279 10.572 5.168 2.819 0.1151 0.4002 -0.2825 25127TIP3 H146280 10.488 5.122 2.822 1.3067 -2.0416 -1.2485 25127TIP3 H246281 10.586 5.187 2.726 -0.2089 2.5687 0.0635 25128TIP3 OH246282 1.504 9.546 1.224 0.1574 -0.0524 0.6343 25128TIP3 H146283 1.453 9.625 1.210 0.8247 0.4230 0.8289 25128TIP3 H246284 1.551 9.533 1.141 -0.0752 -0.3396 0.5454 25129TIP3 OH246285 0.816 8.634 0.924 -0.4980 -0.3355 0.6383 25129TIP3 H146286 0.850 8.723 0.933 0.1420 -0.4475 -0.5287 25129TIP3 H246287 0.886 8.578 0.955 0.4352 -0.5623 -1.6840 25130TIP3 OH246288 10.070 1.018 14.683 -0.3356 0.0891 0.0029 25130TIP3 H146289 10.004 0.948 14.689 -1.4622 1.0915 -0.3134 25130TIP3 H246290 10.061 1.052 14.594 0.1296 0.7016 0.1812 25131TIP3 OH246291 6.549 4.164 14.015 0.2452 0.0037 -0.2618 25131TIP3 H146292 6.518 4.084 14.056 0.8867 0.9620 2.3033 25131TIP3 H246293 6.478 4.192 13.959 -1.2979 -0.7144 1.2473 25132TIP3 OH246294 11.168 3.751 12.978 -0.4392 0.0374 0.4843 25132TIP3 H146295 11.134 3.665 12.954 -1.7980 0.7471 -0.2325 25132TIP3 H246296 11.258 3.733 13.007 -0.3437 -1.4983 -0.5838 25133TIP3 OH246297 10.370 11.606 4.119 0.0401 -0.1287 -0.1642 25133TIP3 H146298 10.443 11.587 4.179 -0.7417 -0.9027 0.5697 25133TIP3 H246299 10.392 11.558 4.039 -0.5635 -1.9936 0.7239 25134TIP3 OH246300 5.433 3.804 2.780 0.2123 -0.3947 0.1646 25134TIP3 H146301 5.443 3.819 2.874 0.6466 1.0946 -0.0984 25134TIP3 H246302 5.411 3.711 2.774 2.6948 -1.1884 1.5768 25135TIP3 OH246303 11.800 7.712 10.897 0.1531 -0.0989 0.0951 25135TIP3 H146304 11.837 7.736 10.981 0.1318 -2.8135 0.9586 25135TIP3 H246305 11.840 7.628 10.875 -0.4292 0.1475 -2.2496 25136TIP3 OH246306 5.162 6.359 0.472 0.0429 -0.0045 -0.2206 25136TIP3 H146307 5.254 6.346 0.492 -0.4077 -2.0639 0.8717 25136TIP3 H246308 5.161 6.421 0.399 2.4267 -1.9505 -2.0729 25137TIP3 OH246309 4.530 2.941 2.102 0.4232 -0.1816 -0.7006 25137TIP3 H146310 4.443 2.909 2.079 -0.0714 -0.1638 1.0486 25137TIP3 H246311 4.515 3.017 2.158 1.4156 -2.2850 2.7147 25138TIP3 OH246312 6.891 8.444 0.216 -0.1285 -0.4011 0.1100 25138TIP3 H146313 6.855 8.373 0.269 -2.3786 0.8365 0.3726 25138TIP3 H246314 6.823 8.464 0.152 0.1787 1.8247 0.3767 25139TIP3 OH246315 11.196 10.069 1.886 -0.0108 0.0162 -0.2307 25139TIP3 H146316 11.140 9.992 1.874 0.3590 -0.0510 -1.7068 25139TIP3 H246317 11.192 10.087 1.980 -2.8504 0.2878 -0.3177 25140TIP3 OH246318 5.605 10.026 10.065 0.3488 0.6101 0.0169 25140TIP3 H146319 5.537 9.973 10.107 -0.4748 0.2977 -1.6550 25140TIP3 H246320 5.674 10.032 10.131 0.3405 -2.2978 0.4194 25141TIP3 OH246321 9.111 3.946 13.015 -0.5583 0.0610 0.0244 25141TIP3 H146322 9.131 3.951 13.109 0.8234 1.9096 -0.2904 25141TIP3 H246323 9.070 4.030 12.995 0.3710 0.2380 -1.2536 25142TIP3 OH246324 6.579 7.910 13.990 0.8346 -0.2244 -0.2238 25142TIP3 H146325 6.621 7.846 13.934 -0.0303 0.7003 -2.0262 25142TIP3 H246326 6.486 7.906 13.967 -0.1060 -1.7392 3.1609 25143TIP3 OH246327 2.109 3.599 13.186 0.5355 -0.0909 -0.5545 25143TIP3 H146328 2.076 3.547 13.260 -0.5075 -0.2692 -1.1348 25143TIP3 H246329 2.119 3.536 13.115 -1.1026 0.5305 -1.3783 25144TIP3 OH246330 11.478 7.496 2.988 0.3811 -0.1772 -0.5385 25144TIP3 H146331 11.399 7.519 2.938 0.1990 1.3114 0.3638 25144TIP3 H246332 11.469 7.403 3.006 -1.9996 0.2637 0.9203 25145TIP3 OH246333 4.003 0.467 5.214 -0.2507 -0.4421 0.0630 25145TIP3 H146334 4.003 0.523 5.137 -0.0277 -0.6625 -0.1004 25145TIP3 H246335 4.079 0.410 5.202 -1.3941 -1.9230 -0.6199 25146TIP3 OH246336 10.545 6.676 14.538 0.0326 -0.1799 -0.5592 25146TIP3 H146337 10.536 6.597 14.484 -0.1454 -0.0428 -0.7313 25146TIP3 H246338 10.565 6.643 14.625 2.9909 -0.3422 -1.2136 25147TIP3 OH246339 0.285 1.615 10.794 1.0529 -0.2102 -0.1382 25147TIP3 H146340 0.232 1.618 10.714 -1.8833 -0.0868 1.6681 25147TIP3 H246341 0.297 1.522 10.811 0.8746 -0.2532 -0.2398 25148TIP3 OH246342 8.137 2.466 14.822 -0.1065 0.6054 0.1511 25148TIP3 H146343 8.230 2.484 14.836 0.2788 -0.5494 -0.7656 25148TIP3 H246344 8.109 2.534 14.761 0.5595 0.0130 -0.8479 25149TIP3 OH246345 2.802 6.501 12.459 -0.1274 0.0039 -0.1804 25149TIP3 H146346 2.864 6.573 12.462 0.0038 -0.1477 0.8592 25149TIP3 H246347 2.716 6.543 12.470 -0.1129 0.0760 -0.3393 25150TIP3 OH246348 1.689 10.096 1.822 0.0257 -0.1162 0.0325 25150TIP3 H146349 1.672 10.181 1.861 -1.7862 -0.2444 -0.3873 25150TIP3 H246350 1.603 10.054 1.818 1.0166 -2.4800 1.3705 25151TIP3 OH246351 6.771 10.288 3.505 -0.5833 -0.2914 0.3465 25151TIP3 H146352 6.753 10.266 3.596 -2.7887 0.8858 0.2702 25151TIP3 H246353 6.804 10.378 3.508 -2.6792 0.5564 -0.0876 25152TIP3 OH246354 7.947 7.585 9.801 -0.6894 0.1959 0.1337 25152TIP3 H146355 7.916 7.530 9.729 0.2749 -0.0439 -0.1173 25152TIP3 H246356 7.946 7.527 9.878 -0.3052 0.0162 0.0052 25153TIP3 OH246357 9.049 9.064 12.061 0.1824 -0.3032 0.3577 25153TIP3 H146358 9.126 9.046 12.007 1.4813 -1.7943 2.5523 25153TIP3 H246359 8.980 9.008 12.023 1.6059 -2.8725 1.2968 25154TIP3 OH246360 4.231 10.835 12.651 -0.3629 -0.1794 0.0599 25154TIP3 H146361 4.264 10.924 12.641 -1.0513 0.0974 0.1789 25154TIP3 H246362 4.309 10.780 12.656 0.0717 0.2053 -1.7860 25155TIP3 OH246363 5.774 2.513 4.313 -0.0138 0.4534 0.0780 25155TIP3 H146364 5.850 2.547 4.266 -1.6766 0.3012 -3.0082 25155TIP3 H246365 5.810 2.471 4.391 2.8893 1.5579 -0.5530 25156TIP3 OH246366 11.735 7.692 3.724 -0.0747 -0.5996 0.3263 25156TIP3 H146367 11.737 7.737 3.809 0.2612 -1.2522 0.6779 25156TIP3 H246368 11.826 7.684 3.698 -0.2307 0.3959 -0.5452 25157TIP3 OH246369 4.658 10.189 6.006 -0.3703 -0.2636 0.3004 25157TIP3 H146370 4.615 10.263 5.964 0.0195 -0.4411 -0.4381 25157TIP3 H246371 4.615 10.112 5.970 1.2254 -0.4857 -1.2861 25158TIP3 OH246372 1.110 5.175 14.949 0.1340 0.0521 0.0619 25158TIP3 H146373 1.205 5.164 14.946 0.4617 2.5484 -0.9080 25158TIP3 H246374 1.078 5.132 14.870 0.6604 0.7040 -0.5128 25159TIP3 OH246375 6.738 8.908 1.012 -0.0082 -0.2779 0.0662 25159TIP3 H146376 6.651 8.947 1.002 0.6897 1.1860 -0.4991 25159TIP3 H246377 6.799 8.976 0.984 1.2792 -1.7037 -0.7546 25160TIP3 OH246378 9.235 8.025 0.794 -0.3141 -0.2575 0.0318 25160TIP3 H146379 9.314 7.985 0.830 -0.9465 -1.5550 0.0432 25160TIP3 H246380 9.163 7.978 0.836 -1.1047 0.7083 -0.1903 25161TIP3 OH246381 1.642 2.227 2.450 -1.2015 0.3184 0.0475 25161TIP3 H146382 1.577 2.232 2.380 0.6894 -0.4231 -1.8794 25161TIP3 H246383 1.630 2.139 2.487 -0.6956 -0.1799 -0.9458 25162TIP3 OH246384 11.675 5.098 12.095 -0.1202 -0.0922 0.2614 25162TIP3 H146385 11.594 5.048 12.090 -0.6347 0.7400 0.1706 25162TIP3 H246386 11.657 5.178 12.045 0.9042 -0.0982 -0.1471 25163TIP3 OH246387 1.935 11.938 5.560 0.2248 0.3669 0.0628 25163TIP3 H146388 1.939 11.846 5.586 -0.2169 0.7394 1.5774 25163TIP3 H246389 1.992 11.944 5.483 -0.2133 -1.2790 -0.4369 25164TIP3 OH246390 12.068 2.989 12.693 -0.1285 0.4075 0.0542 25164TIP3 H146391 12.070 2.953 12.604 0.5581 0.6395 -0.0268 25164TIP3 H246392 11.982 2.964 12.727 0.4159 -1.5354 0.0970 25165TIP3 OH246393 11.209 11.910 11.963 0.1321 0.0953 -0.1105 25165TIP3 H146394 11.126 11.894 11.917 -1.4979 -0.6086 2.7874 25165TIP3 H246395 11.223 12.004 11.956 -0.1681 0.0604 -1.7193 25166TIP3 OH246396 10.922 1.333 0.507 0.0634 -0.2178 -0.1625 25166TIP3 H146397 10.883 1.420 0.513 1.0662 0.3412 -1.2727 25166TIP3 H246398 10.984 1.339 0.434 -0.3909 -2.0746 -0.7600 25167TIP3 OH246399 4.072 4.671 1.413 0.1122 0.3034 0.3931 25167TIP3 H146400 4.134 4.744 1.422 -0.3833 0.7155 0.5304 25167TIP3 H246401 4.121 4.603 1.368 0.6082 0.6946 0.3332 25168TIP3 OH246402 11.310 10.666 3.829 -0.0595 0.7130 0.0793 25168TIP3 H146403 11.264 10.614 3.895 -1.5179 0.1343 -1.3076 25168TIP3 H246404 11.252 10.739 3.811 -0.0012 0.5137 -1.0029 25169TIP3 OH246405 1.292 10.953 1.125 0.0971 0.3614 -0.3267 25169TIP3 H146406 1.369 10.941 1.180 1.8977 -0.6575 -2.8765 25169TIP3 H246407 1.302 11.041 1.089 -0.3608 0.5070 -0.1195 25170TIP3 OH246408 5.586 11.741 12.793 -0.2517 0.5482 -0.2674 25170TIP3 H146409 5.588 11.802 12.719 -0.0613 2.0837 0.9550 25170TIP3 H246410 5.659 11.681 12.777 0.4748 1.5372 -0.7814 25171TIP3 OH246411 5.262 2.585 15.450 0.0293 -0.4493 -0.0819 25171TIP3 H146412 5.261 2.490 15.460 1.3948 -0.4002 0.8553 25171TIP3 H246413 5.239 2.600 15.358 -0.6170 -1.6539 -0.1317 25172TIP3 OH246414 3.808 0.553 3.710 0.0080 0.2894 0.5207 25172TIP3 H146415 3.867 0.584 3.642 -0.3498 -0.1427 0.0009 25172TIP3 H246416 3.750 0.627 3.728 -1.8486 -0.4427 -1.8146 25173TIP3 OH246417 0.548 7.704 5.290 -0.2266 0.1172 0.0955 25173TIP3 H146418 0.602 7.663 5.358 0.6767 -0.6426 -1.0446 25173TIP3 H246419 0.466 7.654 5.293 0.2289 -0.6704 -0.1200 25174TIP3 OH246420 9.273 9.272 5.333 0.4799 -0.6055 0.5715 25174TIP3 H146421 9.207 9.223 5.382 -0.0140 -0.2962 0.2322 25174TIP3 H246422 9.265 9.238 5.243 0.7707 -0.5560 0.5283 25175TIP3 OH246423 1.899 1.619 13.077 0.1073 -0.3533 0.2337 25175TIP3 H146424 1.860 1.601 13.163 0.1294 -2.0904 -0.0858 25175TIP3 H246425 1.991 1.640 13.097 -0.1594 0.3931 0.7142 25176TIP3 OH246426 6.852 8.132 2.901 0.0815 -0.3548 0.0588 25176TIP3 H146427 6.846 8.173 2.815 2.1284 -0.1989 -0.0770 25176TIP3 H246428 6.778 8.167 2.950 -1.1171 -0.4248 -1.6038 25177TIP3 OH246429 10.520 5.906 4.025 -0.3988 -0.8485 -0.2633 25177TIP3 H146430 10.437 5.931 3.983 -0.6471 -0.9607 0.1567 25177TIP3 H246431 10.497 5.890 4.116 -0.0003 -1.3589 -0.2495 25178TIP3 OH246432 3.049 5.842 12.908 0.0966 0.5636 0.0633 25178TIP3 H146433 3.042 5.797 12.992 0.4778 0.9631 0.3191 25178TIP3 H246434 3.050 5.935 12.931 1.6607 0.6537 -0.2568 25179TIP3 OH246435 8.612 0.745 14.404 -0.4241 -0.0204 -0.3938 25179TIP3 H146436 8.607 0.767 14.311 -1.9661 1.2252 -0.0458 25179TIP3 H246437 8.654 0.821 14.445 0.3553 -0.6097 -0.0589 25180TIP3 OH246438 5.740 0.633 4.738 -0.1305 0.4646 0.1427 25180TIP3 H146439 5.757 0.694 4.810 -1.5331 0.9357 0.1119 25180TIP3 H246440 5.824 0.592 4.721 0.4064 0.9143 1.5371 25181TIP3 OH246441 10.743 11.054 14.183 0.0320 -0.4565 -0.4047 25181TIP3 H146442 10.817 10.997 14.204 0.0638 -0.6701 -1.0726 25181TIP3 H246443 10.683 11.043 14.256 1.3439 0.9227 0.9432 25182TIP3 OH246444 10.107 0.811 12.985 -0.1565 0.4667 0.3735 25182TIP3 H146445 10.088 0.725 13.023 -1.8357 0.0278 -1.2981 25182TIP3 H246446 10.164 0.853 13.049 -2.0614 -0.5509 2.9072 25183TIP3 OH246447 6.341 9.465 13.642 0.5901 0.4441 -0.2003 25183TIP3 H146448 6.427 9.484 13.605 1.0095 -0.3662 0.3238 25183TIP3 H246449 6.360 9.423 13.726 -0.2954 -0.7057 -0.5458 25184TIP3 OH246450 1.804 6.855 10.550 -0.1160 0.6774 0.1474 25184TIP3 H146451 1.781 6.936 10.506 0.7606 0.7719 -0.1554 25184TIP3 H246452 1.876 6.878 10.608 -0.2443 0.2340 0.4944 25185TIP3 OH246453 10.446 5.387 14.092 -0.4980 0.4572 -0.2830 25185TIP3 H146454 10.463 5.333 14.015 0.9546 0.8267 -0.2521 25185TIP3 H246455 10.420 5.472 14.056 1.7117 1.1104 -0.4259 25186TIP3 OH246456 9.728 5.954 10.796 0.5855 0.4683 -0.1081 25186TIP3 H146457 9.742 5.968 10.703 0.8432 0.1586 -0.1192 25186TIP3 H246458 9.760 6.035 10.838 -0.2488 0.9218 -0.3385 25187TIP3 OH246459 9.775 11.228 13.774 0.0915 -0.3853 0.0752 25187TIP3 H146460 9.824 11.250 13.853 -0.8840 -0.3014 0.6681 25187TIP3 H246461 9.744 11.311 13.740 0.5658 -0.4143 -0.4515 25188TIP3 OH246462 7.011 3.837 13.136 -0.2452 -0.5186 -0.4698 25188TIP3 H146463 6.974 3.751 13.152 -0.9487 -0.0177 0.7497 25188TIP3 H246464 6.945 3.883 13.085 -0.6989 -0.1154 0.4481 25189TIP3 OH246465 4.050 1.037 14.968 -0.2451 -0.4305 -0.1936 25189TIP3 H146466 4.039 1.131 14.953 2.9261 -0.1981 -2.1324 25189TIP3 H246467 4.080 1.031 15.059 1.6492 0.7846 -0.6601 25190TIP3 OH246468 1.040 2.314 2.516 0.3944 -0.3676 0.3338 25190TIP3 H146469 1.117 2.275 2.475 -1.0324 -1.6333 -1.3276 25190TIP3 H246470 0.989 2.239 2.548 -1.5525 0.1438 -1.3102 25191TIP3 OH246471 11.964 11.852 9.505 0.0344 -0.3578 0.0821 25191TIP3 H146472 12.044 11.843 9.557 0.1785 -1.2397 -0.2784 25191TIP3 H246473 11.942 11.945 9.510 -0.1095 -0.4678 1.9392 25192TIP3 OH246474 6.448 0.867 13.779 -0.5599 -0.1263 0.4128 25192TIP3 H146475 6.383 0.899 13.842 -1.3764 0.6723 -0.7874 25192TIP3 H246476 6.442 0.771 13.785 -3.0467 -0.1257 -0.7670 25193TIP3 OH246477 6.265 11.271 9.407 0.0211 0.1064 -0.1035 25193TIP3 H146478 6.192 11.322 9.443 0.1875 -0.2241 0.7449 25193TIP3 H246479 6.243 11.180 9.429 0.1969 -0.0951 -0.7446 25194TIP3 OH246480 6.767 5.103 0.869 -0.0035 -0.4788 -0.6785 25194TIP3 H146481 6.796 5.187 0.835 -0.9657 0.2730 0.2783 25194TIP3 H246482 6.678 5.119 0.901 -0.3125 -1.9289 -0.7201 25195TIP3 OH246483 12.084 2.043 2.062 -0.3315 -0.5338 -0.8093 25195TIP3 H146484 12.033 1.988 2.121 -0.4629 -0.2627 -0.6703 25195TIP3 H246485 12.068 2.006 1.975 -1.5065 0.1174 -0.8775 25196TIP3 OH246486 1.426 8.694 2.761 0.1208 0.0503 -0.2562 25196TIP3 H146487 1.464 8.643 2.690 0.6505 -0.1637 0.1733 25196TIP3 H246488 1.457 8.783 2.745 0.8059 -0.1236 0.0913 25197TIP3 OH246489 7.704 7.286 14.371 0.2357 -0.3183 -0.1245 25197TIP3 H146490 7.614 7.289 14.404 0.7057 -1.9426 1.4477 25197TIP3 H246491 7.739 7.373 14.390 -0.6083 -0.0905 0.4552 25198TIP3 OH246492 5.458 4.130 15.130 0.0789 0.1639 0.3455 25198TIP3 H146493 5.377 4.140 15.079 -0.1152 -2.1499 0.1269 25198TIP3 H246494 5.523 4.104 15.065 0.1201 -1.5944 1.0620 25199TIP3 OH246495 6.799 4.870 10.797 0.2685 0.5623 -0.7817 25199TIP3 H146496 6.894 4.865 10.789 0.2438 -1.9767 -0.2156 25199TIP3 H246497 6.778 4.820 10.876 -1.6078 0.0732 -1.5211 25200TIP3 OH246498 5.623 0.693 13.868 0.2677 -0.5004 -0.2500 25200TIP3 H146499 5.547 0.705 13.811 0.1510 1.1301 0.1999 25200TIP3 H246500 5.697 0.685 13.808 -0.2029 -1.8140 -0.6847 25201TIP3 OH246501 8.160 2.724 13.166 -0.1889 -0.2850 0.3272 25201TIP3 H146502 8.203 2.809 13.157 -1.5474 0.5650 1.5260 25201TIP3 H246503 8.110 2.731 13.247 -0.3690 -2.2235 0.4216 25202TIP3 OH246504 0.928 8.385 0.623 -0.2763 -0.0274 0.0780 25202TIP3 H146505 0.973 8.413 0.544 0.8713 -1.0179 0.3581 25202TIP3 H246506 0.998 8.361 0.684 -1.1565 -0.2278 1.0384 25203TIP3 OH246507 4.444 10.248 13.543 -0.3204 -0.3180 -0.3600 25203TIP3 H146508 4.502 10.172 13.539 0.9304 0.5547 0.4980 25203TIP3 H246509 4.499 10.318 13.578 -1.6165 0.8250 -0.5434 25204TIP3 OH246510 9.597 9.154 11.592 0.2219 -0.2443 0.0507 25204TIP3 H146511 9.635 9.116 11.513 -3.0359 0.2272 -1.9626 25204TIP3 H246512 9.615 9.090 11.661 0.2313 -2.4258 -1.8521 25205TIP3 OH246513 10.474 4.317 0.887 0.1939 0.2370 1.0173 25205TIP3 H146514 10.491 4.293 0.978 0.0042 3.5777 2.0727 25205TIP3 H246515 10.550 4.370 0.863 -0.9305 1.5100 0.1422 25206TIP3 OH246516 4.332 11.859 3.465 -0.2646 0.3946 0.4661 25206TIP3 H146517 4.290 11.781 3.504 1.6623 -1.5352 -1.0763 25206TIP3 H246518 4.418 11.864 3.508 -0.1158 1.3166 0.0841 25207TIP3 OH246519 9.911 4.919 3.146 -0.3648 -0.0801 0.3341 25207TIP3 H146520 9.893 4.870 3.226 2.3489 -1.6038 0.1032 25207TIP3 H246521 9.978 4.983 3.171 0.1285 -0.2133 -0.5769 25208TIP3 OH246522 3.643 10.602 3.639 0.5104 0.5841 0.0443 25208TIP3 H146523 3.675 10.620 3.551 -1.3052 2.6931 -0.2854 25208TIP3 H246524 3.650 10.507 3.649 2.4779 0.4782 -1.6226 25209TIP3 OH246525 5.314 9.907 0.744 -0.5429 -0.6713 0.4270 25209TIP3 H146526 5.285 9.836 0.801 -0.5915 0.5863 2.0321 25209TIP3 H246527 5.332 9.865 0.660 0.0787 -2.6704 1.5203 25210TIP3 OH246528 3.661 11.151 10.628 0.2239 -0.8895 -0.1550 25210TIP3 H146529 3.586 11.135 10.571 -0.7187 1.4769 0.3089 25210TIP3 H246530 3.710 11.222 10.585 1.4326 -1.4300 0.2682 25211TIP3 OH246531 9.073 11.118 13.161 0.4729 0.1532 0.1216 25211TIP3 H146532 9.081 11.184 13.092 -0.3454 -0.6884 -0.7992 25211TIP3 H246533 8.982 11.092 13.159 0.7822 -0.9935 0.4895 25212TIP3 OH246534 3.109 7.372 5.232 0.1939 0.1031 0.1887 25212TIP3 H146535 3.149 7.431 5.297 3.6189 0.4652 -1.9743 25212TIP3 H246536 3.118 7.285 5.270 0.1759 0.4825 1.0923 25213TIP3 OH246537 5.102 11.556 10.037 -0.0115 0.4422 0.3023 25213TIP3 H146538 5.020 11.604 10.024 1.1329 2.6822 1.0325 25213TIP3 H246539 5.164 11.621 10.070 1.6354 -1.5425 1.3540 25214TIP3 OH246540 0.989 2.726 10.438 0.2886 0.2158 -0.2416 25214TIP3 H146541 0.932 2.721 10.362 -0.7352 0.3971 0.4873 25214TIP3 H246542 1.070 2.764 10.406 0.0262 -0.1082 -1.3160 25215TIP3 OH246543 0.221 9.297 15.018 -0.1540 0.0018 -0.1964 25215TIP3 H146544 0.303 9.345 15.004 0.5344 -0.6187 1.5172 25215TIP3 H246545 0.247 9.205 15.023 -0.3549 0.0035 3.7996 25216TIP3 OH246546 10.469 8.070 2.436 -0.0047 -0.4291 0.4801 25216TIP3 H146547 10.386 8.060 2.390 0.8954 -1.1538 -1.0639 25216TIP3 H246548 10.460 8.015 2.514 -1.0375 -0.3467 0.4287 25217TIP3 OH246549 2.842 0.717 5.047 -0.0258 -0.3925 0.0239 25217TIP3 H146550 2.935 0.739 5.051 -0.2763 0.6113 0.6764 25217TIP3 H246551 2.838 0.642 4.987 1.4130 -1.7181 1.4933 25218TIP3 OH246552 10.339 9.123 1.905 -0.1744 0.2765 -0.0564 25218TIP3 H146553 10.399 9.066 1.953 -0.8777 -1.2517 -0.9331 25218TIP3 H246554 10.388 9.148 1.827 -0.7187 -1.1908 -0.9071 25219TIP3 OH246555 2.477 11.182 6.248 0.3375 -0.0428 0.1094 25219TIP3 H146556 2.501 11.152 6.336 1.8349 0.6645 -0.0239 25219TIP3 H246557 2.560 11.189 6.201 -0.2421 1.3960 -0.7787 25220TIP3 OH246558 0.227 3.634 5.944 -0.1176 0.2266 0.0631 25220TIP3 H146559 0.202 3.662 5.856 0.4541 1.2503 0.2187 25220TIP3 H246560 0.311 3.676 5.961 -1.1316 1.7065 1.8665 25221TIP3 OH246561 5.086 0.181 10.505 0.2759 -0.2484 0.3855 25221TIP3 H146562 5.091 0.243 10.433 -0.3117 -0.2981 0.3001 25221TIP3 H246563 5.155 0.209 10.566 0.7197 -0.1574 -0.1485 25222TIP3 OH246564 11.770 9.440 9.727 -0.6459 0.2980 -0.3473 25222TIP3 H146565 11.771 9.532 9.703 -0.9343 0.2275 -0.6315 25222TIP3 H246566 11.716 9.437 9.807 -0.7008 0.3651 -0.3810 25223TIP3 OH246567 9.948 1.357 1.651 -0.5978 -0.9014 0.2979 25223TIP3 H146568 10.009 1.379 1.721 -1.3523 -2.2147 1.4242 25223TIP3 H246569 9.873 1.415 1.665 0.8935 1.8776 -2.0503 25224TIP3 OH246570 2.388 11.409 12.642 -0.2688 -0.1965 -0.2220 25224TIP3 H146571 2.389 11.314 12.627 -0.7158 -0.1611 -0.5206 25224TIP3 H246572 2.343 11.419 12.725 -2.4538 -0.1364 -1.3393 25225TIP3 OH246573 4.052 6.286 12.567 0.3452 0.1554 -0.0971 25225TIP3 H146574 3.972 6.234 12.564 -0.6029 1.4585 0.9752 25225TIP3 H246575 4.078 6.295 12.476 -1.3466 0.5697 -0.5865 25226TIP3 OH246576 7.424 6.903 13.599 0.6783 0.4058 -0.0757 25226TIP3 H146577 7.347 6.865 13.557 1.4546 0.7708 -1.9525 25226TIP3 H246578 7.406 6.897 13.693 -1.2579 -0.2527 -0.4417 25227TIP3 OH246579 5.721 0.870 3.426 0.5495 -0.0141 0.0634 25227TIP3 H146580 5.793 0.854 3.487 1.2598 0.5119 -0.6274 25227TIP3 H246581 5.701 0.784 3.390 1.0888 -0.1061 -0.0234 25228TIP3 OH246582 4.144 2.799 13.047 0.2399 -0.4453 0.3808 25228TIP3 H146583 4.173 2.769 12.961 -0.9266 0.9656 -0.5726 25228TIP3 H246584 4.207 2.867 13.071 0.5898 -0.8688 0.6679 25229TIP3 OH246585 2.806 10.373 0.708 -0.4556 -0.4846 -0.1845 25229TIP3 H146586 2.790 10.408 0.620 -0.8339 -0.6447 -0.1828 25229TIP3 H246587 2.891 10.409 0.733 -1.0034 0.7719 -0.0145 25230TIP3 OH246588 0.923 11.358 0.501 0.7304 0.6010 -0.0742 25230TIP3 H146589 0.865 11.292 0.540 1.5423 0.2927 0.6399 25230TIP3 H246590 0.869 11.401 0.435 -0.4762 0.6865 0.9383 25231TIP3 OH246591 7.091 2.873 5.044 0.9213 -0.3770 -0.1167 25231TIP3 H146592 7.071 2.917 4.962 -1.1011 -0.6294 0.1861 25231TIP3 H246593 7.065 2.782 5.029 -0.2729 -0.2638 1.0171 25232TIP3 OH246594 10.497 10.015 14.236 -0.0245 -0.4398 0.1307 25232TIP3 H146595 10.579 9.992 14.191 0.0260 0.1743 -0.1044 25232TIP3 H246596 10.492 9.953 14.309 2.0558 1.2273 1.8053 25233TIP3 OH246597 6.921 9.421 12.333 0.4640 -0.5414 -0.5450 25233TIP3 H146598 6.903 9.327 12.341 1.1082 -0.6555 -0.3531 25233TIP3 H246599 6.869 9.461 12.403 -2.1681 -0.4033 -2.4135 25234TIP3 OH246600 6.647 8.580 14.869 0.3668 -0.1821 -0.2250 25234TIP3 H146601 6.551 8.575 14.867 0.3506 0.2249 -0.5869 25234TIP3 H246602 6.674 8.564 14.778 0.7708 -2.5618 0.2628 25235TIP3 OH246603 10.729 10.831 3.792 -0.0266 0.1546 0.4598 25235TIP3 H146604 10.701 10.763 3.853 0.1241 1.2971 1.8630 25235TIP3 H246605 10.726 10.789 3.706 1.4891 -2.0818 1.3995 25236TIP3 OH246606 6.342 4.286 11.769 -0.3547 0.4793 -0.3726 25236TIP3 H146607 6.252 4.306 11.793 -0.9070 -0.7272 -1.3031 25236TIP3 H246608 6.381 4.371 11.747 -1.4757 0.9384 -0.6382 25237TIP3 OH246609 2.336 2.759 0.872 0.7736 -0.0530 0.3895 25237TIP3 H146610 2.417 2.724 0.911 0.1767 0.9554 2.7006 25237TIP3 H246611 2.274 2.761 0.945 -0.3957 2.1117 -0.5931 25238TIP3 OH246612 11.901 4.394 5.356 -0.2501 -0.1980 -0.4526 25238TIP3 H146613 11.973 4.333 5.369 -0.6107 -0.3337 1.0388 25238TIP3 H246614 11.875 4.382 5.265 -0.6410 -2.6480 -0.0685 25239TIP3 OH246615 0.517 11.876 1.392 -0.4991 0.2059 -0.0094 25239TIP3 H146616 0.456 11.947 1.374 -1.9163 -1.4947 -2.4891 25239TIP3 H246617 0.477 11.799 1.352 2.5153 -1.3385 -0.3241 25240TIP3 OH246618 6.631 2.904 2.481 -0.1418 -0.4690 -0.0945 25240TIP3 H146619 6.695 2.835 2.500 1.9007 1.0802 -1.0082 25240TIP3 H246620 6.599 2.931 2.567 0.2553 -1.4164 0.3672 25241TIP3 OH246621 2.460 8.449 9.774 0.0623 -0.0955 0.3386 25241TIP3 H146622 2.370 8.465 9.744 0.5724 0.7126 -0.8026 25241TIP3 H246623 2.451 8.378 9.838 -1.2599 -0.7447 -0.5183 25242TIP3 OH246624 3.200 5.223 11.192 -0.0156 1.0694 -0.6433 25242TIP3 H146625 3.218 5.298 11.135 3.0645 1.4374 0.6029 25242TIP3 H246626 3.266 5.158 11.167 -1.5057 -0.5641 -0.4986 25243TIP3 OH246627 2.511 9.178 13.353 -0.6789 0.0135 0.6809 25243TIP3 H146628 2.523 9.268 13.383 -1.3710 0.6913 -0.9380 25243TIP3 H246629 2.583 9.163 13.292 -1.9894 0.4232 -1.0468 25244TIP3 OH246630 7.024 2.490 2.229 1.2668 0.2612 -0.1494 25244TIP3 H146631 7.034 2.445 2.145 1.9708 -0.7595 0.4518 25244TIP3 H246632 7.002 2.420 2.290 -1.0524 1.2393 0.2167 25245TIP3 OH246633 5.555 10.674 14.183 -0.0129 -0.7519 -0.1396 25245TIP3 H146634 5.579 10.619 14.258 -1.5570 -0.4395 0.6239 25245TIP3 H246635 5.509 10.749 14.221 -1.5487 -0.9777 -1.4083 25246TIP3 OH246636 11.609 4.994 1.825 -0.2158 -0.5277 -0.1157 25246TIP3 H146637 11.593 4.983 1.919 -2.2927 0.7724 -0.2663 25246TIP3 H246638 11.552 4.930 1.783 0.1956 -0.6318 -0.5270 25247TIP3 OH246639 11.036 6.448 11.097 -0.6199 -0.1082 -0.3870 25247TIP3 H146640 11.016 6.386 11.167 -0.7623 0.7785 0.3803 25247TIP3 H246641 10.965 6.438 11.034 -1.3739 0.2145 0.3931 25248TIP3 OH246642 11.001 11.222 11.770 -0.0168 -0.2105 0.2574 25248TIP3 H146643 10.972 11.132 11.784 -1.0013 -0.2355 -1.6807 25248TIP3 H246644 10.923 11.268 11.741 1.2771 0.2625 -2.8220 25249TIP3 OH246645 11.352 3.127 13.172 0.3814 0.4914 0.7126 25249TIP3 H146646 11.293 3.168 13.235 1.2564 0.1978 1.7603 25249TIP3 H246647 11.389 3.052 13.220 0.6387 -0.0729 -0.3488 25250TIP3 OH246648 1.672 3.313 4.746 -0.1705 0.6240 -0.5935 25250TIP3 H146649 1.590 3.322 4.698 0.5187 1.2068 -1.6870 25250TIP3 H246650 1.718 3.241 4.703 -0.1417 0.2134 0.0961 25251TIP3 OH246651 7.501 1.267 14.368 0.1211 -0.0043 -0.3543 25251TIP3 H146652 7.567 1.210 14.328 -0.4178 -0.2743 -0.8678 25251TIP3 H246653 7.544 1.352 14.376 0.8188 -0.3927 0.1077 25252TIP3 OH246654 4.547 11.803 12.790 0.0528 -0.5667 -0.0746 25252TIP3 H146655 4.532 11.857 12.712 -1.3624 -2.3580 -1.1164 25252TIP3 H246656 4.493 11.844 12.858 1.3118 1.0211 0.0303 25253TIP3 OH246657 7.790 1.563 15.088 0.1846 -0.4445 0.0435 25253TIP3 H146658 7.830 1.647 15.067 0.0499 -0.4480 -0.2299 25253TIP3 H246659 7.746 1.536 15.007 -1.4109 0.1367 0.6845 25254TIP3 OH246660 11.680 7.678 0.568 0.0657 0.5859 -0.1368 25254TIP3 H146661 11.624 7.756 0.571 0.4678 0.8654 1.3804 25254TIP3 H246662 11.765 7.710 0.600 0.1326 -0.5350 0.8713 25255TIP3 OH246663 1.172 3.008 15.005 0.8161 0.2499 -0.3347 25255TIP3 H146664 1.168 2.956 15.085 0.4383 0.6881 -0.0627 25255TIP3 H246665 1.250 3.063 15.016 -0.1068 1.4609 0.4689 25256TIP3 OH246666 3.216 10.355 5.800 -0.5382 0.0359 0.1693 25256TIP3 H146667 3.230 10.440 5.759 -1.0393 0.3964 0.7246 25256TIP3 H246668 3.172 10.375 5.882 -1.3128 -0.8198 -0.0227 25257TIP3 OH246669 8.477 5.031 13.571 0.1335 -0.0726 0.4425 25257TIP3 H146670 8.409 5.058 13.510 -0.5956 0.7231 1.5605 25257TIP3 H246671 8.506 4.946 13.540 -1.1470 -0.2730 -0.2494 25258TIP3 OH246672 7.107 9.702 0.722 0.1346 0.4414 0.0768 25258TIP3 H146673 7.170 9.731 0.656 1.2390 -0.3044 0.7609 25258TIP3 H246674 7.098 9.776 0.781 0.8720 0.3421 0.3225 25259TIP3 OH246675 9.214 5.580 12.246 -0.4326 0.4035 0.3720 25259TIP3 H146676 9.193 5.494 12.208 3.1013 -1.1947 1.6684 25259TIP3 H246677 9.194 5.570 12.339 0.5873 0.7643 0.6335 25260TIP3 OH246678 1.766 10.608 10.188 0.2977 -0.1921 0.7898 25260TIP3 H146679 1.723 10.524 10.206 -0.3041 -0.4625 -1.5847 25260TIP3 H246680 1.695 10.666 10.162 0.8298 0.8054 1.4942 25261TIP3 OH246681 9.028 4.898 1.727 -0.1743 0.2201 -0.4538 25261TIP3 H146682 9.071 4.815 1.706 1.5860 0.9364 0.1511 25261TIP3 H246683 9.035 4.949 1.646 1.6641 0.9296 0.0891 25262TIP3 OH246684 3.742 6.014 13.879 -0.0716 0.1306 0.1748 25262TIP3 H146685 3.769 6.063 13.801 -1.2461 -2.6122 -2.1605 25262TIP3 H246686 3.788 5.930 13.872 -0.9991 -0.5673 1.8679 25263TIP3 OH246687 2.824 2.162 4.596 0.5931 0.1569 0.1622 25263TIP3 H146688 2.831 2.081 4.646 0.1935 1.2506 2.0687 25263TIP3 H246689 2.913 2.198 4.595 0.3119 0.9287 1.5093 25264TIP3 OH246690 6.740 5.604 3.951 -0.5211 -0.5761 -0.3951 25264TIP3 H146691 6.661 5.649 3.981 0.3430 -0.9064 2.7478 25264TIP3 H246692 6.727 5.512 3.977 1.2576 -0.4408 1.2454 25265TIP3 OH246693 0.516 2.457 5.541 -0.1576 0.4600 -0.6422 25265TIP3 H146694 0.452 2.386 5.540 0.3122 -0.2037 2.9937 25265TIP3 H246695 0.465 2.535 5.563 0.1156 -0.0011 1.8700 25266TIP3 OH246696 2.461 10.944 1.686 -0.1163 0.9514 -0.2202 25266TIP3 H146697 2.486 10.922 1.596 -0.0714 -3.1890 0.6299 25266TIP3 H246698 2.367 10.960 1.682 -0.7989 -2.5163 -0.6517 25267TIP3 OH246699 9.994 1.407 14.333 -0.5620 0.0291 -0.1031 25267TIP3 H146700 10.006 1.502 14.334 2.3133 -0.1372 -3.2319 25267TIP3 H246701 9.901 1.395 14.351 -1.0975 3.4334 0.0979 25268TIP3 OH246702 2.070 10.303 2.433 0.0733 -0.1672 -0.1774 25268TIP3 H146703 2.073 10.302 2.337 -2.4308 -0.6513 -0.3126 25268TIP3 H246704 2.021 10.382 2.455 -0.6205 -0.8049 0.6318 25269TIP3 OH246705 11.230 4.691 13.957 -0.0124 -0.2059 0.2141 25269TIP3 H146706 11.212 4.714 14.048 1.1767 0.0462 0.4029 25269TIP3 H246707 11.324 4.675 13.955 0.0870 0.4520 -1.1171 25270TIP3 OH246708 0.246 2.348 1.638 0.2871 0.6443 0.2519 25270TIP3 H146709 0.214 2.285 1.573 0.9771 -0.0522 0.5715 25270TIP3 H246710 0.266 2.294 1.715 1.3832 1.1782 0.3535 25271TIP3 OH246711 4.930 12.001 3.340 0.2035 0.0593 0.1549 25271TIP3 H146712 5.002 12.031 3.284 1.5528 0.2771 1.9263 25271TIP3 H246713 4.920 11.908 3.320 1.1192 -0.0161 0.0164 25272TIP3 OH246714 7.629 9.112 13.998 -0.1560 -0.3866 -0.3529 25272TIP3 H146715 7.712 9.128 14.044 0.3978 -1.8203 -0.8038 25272TIP3 H246716 7.653 9.056 13.924 -1.4787 -0.5255 -0.7005 25273TIP3 OH246717 6.843 2.815 13.715 -0.5269 -1.1071 0.1921 25273TIP3 H146718 6.885 2.883 13.662 2.1451 -2.1447 0.8039 25273TIP3 H246719 6.764 2.856 13.748 1.0463 1.8199 0.6686 25274TIP3 OH246720 2.288 8.020 5.488 -0.3801 -0.0915 -0.0661 25274TIP3 H146721 2.285 7.945 5.429 0.5776 -0.2403 0.0602 25274TIP3 H246722 2.261 7.985 5.573 -1.1413 -0.0136 -0.2682 25275TIP3 OH246723 6.015 2.041 15.142 -0.5034 0.6850 -0.0862 25275TIP3 H146724 5.923 2.014 15.150 -0.7060 1.5034 0.4660 25275TIP3 H246725 6.064 1.959 15.145 -1.1844 0.2761 0.1632 25276TIP3 OH246726 5.314 2.434 0.554 0.2169 -0.3788 0.5441 25276TIP3 H146727 5.384 2.422 0.619 2.5104 0.0790 -1.6689 25276TIP3 H246728 5.284 2.345 0.535 1.5432 -0.7705 0.1866 25277TIP3 OH246729 10.293 5.811 15.211 -0.0771 -0.5837 0.1471 25277TIP3 H146730 10.350 5.825 15.136 -0.7327 0.3033 -0.2001 25277TIP3 H246731 10.332 5.864 15.281 1.0400 -2.0955 0.7385 25278TIP3 OH246732 8.454 11.628 12.596 -0.2875 0.9896 0.3357 25278TIP3 H146733 8.398 11.665 12.529 0.0454 0.3205 -0.3230 25278TIP3 H246734 8.542 11.628 12.558 -0.2230 -0.1654 0.4300 25279TIP3 OH246735 11.201 9.395 4.953 -0.3321 0.4297 0.3882 25279TIP3 H146736 11.182 9.309 4.989 -0.0133 0.0138 -0.4080 25279TIP3 H246737 11.294 9.408 4.968 0.1470 -0.4001 -1.5531 25280TIP3 OH246738 11.788 12.064 0.688 -0.0132 -0.0953 -0.4756 25280TIP3 H146739 11.805 12.028 0.775 -0.8810 1.6350 0.4807 25280TIP3 H246740 11.697 12.094 0.692 -0.1465 -0.2191 -2.0731 25281TIP3 OH246741 3.181 1.475 4.803 -0.3304 0.5907 -0.2443 25281TIP3 H146742 3.276 1.460 4.801 0.3599 1.7272 5.6432 25281TIP3 H246743 3.144 1.389 4.823 -0.4447 0.4265 -1.1116 25282TIP3 OH246744 5.559 2.985 11.465 -0.0751 0.5109 0.5838 25282TIP3 H146745 5.495 3.023 11.405 -0.9428 -0.6593 0.7501 25282TIP3 H246746 5.517 2.990 11.551 0.0627 -0.2338 0.6993 25283TIP3 OH246747 11.029 0.449 11.776 -0.0708 -0.5960 -0.1918 25283TIP3 H146748 11.006 0.406 11.694 -0.6164 -0.9510 0.1472 25283TIP3 H246749 11.006 0.541 11.762 0.5956 -0.4994 -0.7210 25284TIP3 OH246750 5.518 0.195 11.637 0.3065 0.5599 0.5709 25284TIP3 H146751 5.490 0.270 11.586 -0.7466 -0.2966 -0.1632 25284TIP3 H246752 5.585 0.153 11.583 -0.2260 0.1125 0.2405 25285TIP3 OH246753 7.783 0.761 12.294 -0.0599 0.4106 -0.0781 25285TIP3 H146754 7.762 0.848 12.327 1.4433 1.1631 -0.9965 25285TIP3 H246755 7.878 0.762 12.285 -0.1064 -1.0563 -0.8728 25286TIP3 OH246756 7.556 9.387 5.608 0.1479 0.0883 -0.2718 25286TIP3 H146757 7.593 9.431 5.531 -0.4047 1.3456 0.1556 25286TIP3 H246758 7.547 9.296 5.581 -0.7095 0.6250 -1.9756 25287TIP3 OH246759 6.381 0.272 9.820 0.2013 0.3267 -0.1417 25287TIP3 H146760 6.350 0.232 9.739 -0.7358 1.4302 -0.3642 25287TIP3 H246761 6.307 0.326 9.849 0.6024 0.1295 1.3279 25288TIP3 OH246762 1.675 3.195 9.834 -0.4626 0.3401 -0.3042 25288TIP3 H146763 1.637 3.108 9.829 -0.5417 0.1005 2.6558 25288TIP3 H246764 1.609 3.253 9.798 -0.5485 -0.7508 -1.9965 25289TIP3 OH246765 3.833 5.870 1.545 -0.4976 0.5448 0.2627 25289TIP3 H146766 3.778 5.793 1.559 0.3096 0.0559 0.8028 25289TIP3 H246767 3.901 5.841 1.484 0.5971 0.4226 1.4919 25290TIP3 OH246768 6.256 5.641 2.188 0.0882 0.6097 0.2042 25290TIP3 H146769 6.219 5.711 2.242 0.5338 1.7420 -0.9010 25290TIP3 H246770 6.249 5.674 2.099 0.9056 -0.4941 -0.2873 25291TIP3 OH246771 9.750 8.910 12.501 0.0936 0.8391 0.3380 25291TIP3 H146772 9.815 8.844 12.524 -0.8720 0.5161 2.4426 25291TIP3 H246773 9.795 8.993 12.514 0.2053 0.6167 1.5457 25292TIP3 OH246774 8.986 2.170 10.714 0.2789 0.0262 0.2092 25292TIP3 H146775 8.919 2.105 10.735 -1.0108 0.9451 -0.9039 25292TIP3 H246776 9.067 2.132 10.747 -0.6858 -1.4028 1.0397 25293TIP3 OH246777 3.603 2.629 10.632 0.2873 0.0322 -0.2370 25293TIP3 H146778 3.530 2.684 10.606 -0.5490 -1.1988 -0.5797 25293TIP3 H246779 3.606 2.635 10.728 2.8986 3.9851 -0.3650 25294TIP3 OH246780 1.632 8.288 13.720 0.1771 0.0524 -0.3653 25294TIP3 H146781 1.551 8.314 13.678 0.1690 -0.6786 -0.8136 25294TIP3 H246782 1.628 8.329 13.807 -1.1282 -0.7817 -0.0065 25295TIP3 OH246783 6.087 9.465 10.999 -0.3051 -0.0987 0.2208 25295TIP3 H146784 6.016 9.483 10.937 0.5322 0.9566 -0.4775 25295TIP3 H246785 6.124 9.382 10.970 -1.1355 -0.5758 0.4927 25296TIP3 OH246786 2.261 2.331 2.840 -0.7671 -0.2363 0.6224 25296TIP3 H146787 2.221 2.377 2.913 -0.0339 1.3398 0.0783 25296TIP3 H246788 2.229 2.377 2.762 0.8251 0.0751 0.1070 25297TIP3 OH246789 0.534 2.784 3.707 0.9080 0.2533 -0.3662 25297TIP3 H146790 0.537 2.735 3.789 -0.0208 0.8022 0.0023 25297TIP3 H246791 0.625 2.813 3.694 1.1791 -0.3204 0.1599 25298TIP3 OH246792 1.889 10.356 15.314 -0.2376 -0.2260 -0.5602 25298TIP3 H146793 1.835 10.277 15.322 0.4972 -0.9081 -1.8996 25298TIP3 H246794 1.966 10.338 15.369 -0.6490 0.1001 0.1320 25299TIP3 OH246795 0.498 9.571 13.437 0.0789 -0.2493 -0.6373 25299TIP3 H146796 0.578 9.613 13.406 -0.8130 1.8242 -0.2871 25299TIP3 H246797 0.454 9.541 13.357 -0.0925 1.0727 -1.0496 25300TIP3 OH246798 1.379 6.169 5.939 0.1335 -0.3025 -0.9182 25300TIP3 H146799 1.458 6.222 5.934 -0.1800 0.4293 0.8757 25300TIP3 H246800 1.307 6.231 5.925 -0.1613 -0.6989 -1.1731 25301TIP3 OH246801 9.059 5.685 11.393 0.0330 -0.2098 0.6054 25301TIP3 H146802 8.989 5.745 11.366 0.0304 -1.0349 -1.3923 25301TIP3 H246803 9.086 5.717 11.479 -1.4955 1.2779 0.5874 25302TIP3 OH246804 5.213 5.451 1.056 0.0023 0.1270 0.2310 25302TIP3 H146805 5.268 5.460 0.978 0.9490 1.8626 1.0292 25302TIP3 H246806 5.142 5.392 1.029 0.0889 0.9625 -2.0340 25303TIP3 OH246807 9.861 1.083 4.503 0.1506 -0.0563 0.2315 25303TIP3 H146808 9.879 1.040 4.587 1.0558 1.3521 0.7993 25303TIP3 H246809 9.923 1.156 4.500 -0.5612 0.5263 -1.2173 25304TIP3 OH246810 10.702 4.078 12.759 0.3961 -0.6858 0.5527 25304TIP3 H146811 10.641 4.120 12.820 -0.2405 -1.6741 0.6228 25304TIP3 H246812 10.788 4.111 12.784 0.0599 -0.4999 1.5052 25305TIP3 OH246813 12.078 1.516 11.026 0.0300 0.1770 -0.1929 25305TIP3 H146814 12.005 1.453 11.028 1.7584 -2.1780 -3.1862 25305TIP3 H246815 12.060 1.570 10.949 1.7742 -1.0389 -1.5299 25306TIP3 OH246816 1.394 6.910 3.776 -0.3322 0.0117 -0.3471 25306TIP3 H146817 1.372 6.953 3.858 1.6934 1.3317 -0.4095 25306TIP3 H246818 1.487 6.930 3.763 -0.6848 0.2477 -3.1863 25307TIP3 OH246819 1.670 8.459 5.257 0.4801 0.4223 0.4064 25307TIP3 H146820 1.676 8.535 5.315 0.3190 1.0753 -0.4142 25307TIP3 H246821 1.606 8.485 5.190 -0.2579 -0.7870 0.6347 25308TIP3 OH246822 5.312 1.735 10.599 0.8764 -0.2420 0.4944 25308TIP3 H146823 5.230 1.727 10.550 1.2791 -1.8655 0.0487 25308TIP3 H246824 5.309 1.824 10.634 -1.4159 -0.4966 1.1225 25309TIP3 OH246825 6.393 4.837 2.310 0.2616 -0.1032 0.3744 25309TIP3 H146826 6.442 4.764 2.272 -0.5709 -1.2551 1.3945 25309TIP3 H246827 6.453 4.911 2.307 1.5004 -1.0782 0.1948 25310TIP3 OH246828 5.074 10.336 2.406 0.2845 0.0118 0.4299 25310TIP3 H146829 5.078 10.251 2.363 2.0309 0.8007 -1.1295 25310TIP3 H246830 5.152 10.383 2.375 -0.1944 1.9078 1.8401 25311TIP3 OH246831 8.123 10.058 2.650 0.4652 -0.1464 -0.4769 25311TIP3 H146832 8.129 10.151 2.627 -0.2226 0.2492 0.8175 25311TIP3 H246833 8.030 10.043 2.668 0.4870 -1.2218 -1.1844 25312TIP3 OH246834 10.559 0.903 3.008 0.2309 0.4907 -0.6052 25312TIP3 H146835 10.527 0.818 3.038 0.2649 0.0793 -1.6763 25312TIP3 H246836 10.485 0.939 2.958 0.3572 0.9181 -0.4864 25313TIP3 OH246837 10.386 11.785 1.492 0.1693 -0.0655 0.1523 25313TIP3 H146838 10.458 11.797 1.430 0.0958 -1.5518 -0.2500 25313TIP3 H246839 10.358 11.874 1.514 1.3724 0.5096 -0.5630 25314TIP3 OH246840 1.447 4.759 13.913 -0.5956 0.1237 -0.0481 25314TIP3 H146841 1.370 4.816 13.909 -1.1039 -0.6076 -1.5551 25314TIP3 H246842 1.487 4.766 13.826 2.4698 2.3184 1.4017 25315TIP3 OH246843 6.245 12.123 8.630 -0.0912 -0.0935 0.1421 25315TIP3 H146844 6.186 12.086 8.564 1.7252 -1.2166 -0.9518 25315TIP3 H246845 6.262 0.089 8.601 -2.1013 0.6581 1.1132 25316TIP3 OH246846 11.234 5.607 13.821 -0.3480 0.3036 -0.1064 25316TIP3 H146847 11.212 5.691 13.780 1.9647 0.3887 -1.3121 25316TIP3 H246848 11.316 5.580 13.779 -1.3777 -2.9495 -0.2955 25317TIP3 OH246849 4.537 10.592 14.898 -0.4567 -0.2232 -0.1630 25317TIP3 H146850 4.497 10.678 14.910 -0.2659 -0.3045 1.2321 25317TIP3 H246851 4.533 10.577 14.803 -1.0783 1.0265 -0.3628 25318TIP3 OH246852 0.157 7.955 5.031 0.3635 0.5820 -0.0732 25318TIP3 H146853 0.187 8.041 5.000 -1.5596 0.7622 -1.6315 25318TIP3 H246854 0.101 7.975 5.106 -2.6084 1.1226 -2.2417 25319TIP3 OH246855 11.228 1.548 14.874 0.2896 0.2070 0.2027 25319TIP3 H146856 11.240 1.631 14.829 -1.6362 0.7690 0.6227 25319TIP3 H246857 11.315 1.524 14.905 1.5704 0.2158 -3.0013 25320TIP3 OH246858 11.963 4.683 1.048 0.1612 0.1396 0.1112 25320TIP3 H146859 11.923 4.770 1.041 2.2102 1.5672 3.4109 25320TIP3 H246860 12.012 4.672 0.967 1.6699 3.2065 0.4647 25321TIP3 OH246861 5.070 3.572 0.074 -0.1320 -0.3603 0.3152 25321TIP3 H146862 5.082 3.652 0.125 1.0266 1.4184 -2.5241 25321TIP3 H246863 5.141 3.514 0.102 0.2972 0.4335 0.8998 25322TIP3 OH246864 8.863 6.891 14.098 0.1841 -0.0146 -0.1148 25322TIP3 H146865 8.952 6.901 14.063 0.5741 -0.0756 0.8470 25322TIP3 H246866 8.822 6.828 14.039 1.7090 -2.2473 1.0591 25323TIP3 OH246867 8.001 6.007 3.246 -0.3065 -0.9307 -0.0970 25323TIP3 H146868 8.016 5.949 3.170 -0.3657 2.0302 -2.5655 25323TIP3 H246869 8.085 6.051 3.259 -0.8665 0.0629 0.2202 25324TIP3 OH246870 0.998 10.324 13.154 0.2266 0.4282 -0.2678 25324TIP3 H146871 0.980 10.230 13.159 -0.2164 0.5494 0.5551 25324TIP3 H246872 1.086 10.334 13.191 0.7617 0.2125 -1.4263 25325TIP3 OH246873 11.145 8.743 10.827 -0.0324 -0.5549 0.1006 25325TIP3 H146874 11.229 8.775 10.793 -0.6230 0.6023 -0.3383 25325TIP3 H246875 11.156 8.648 10.832 1.2010 -0.4533 -0.2194 25326TIP3 OH246876 0.600 10.426 10.640 -0.1409 0.4375 0.5248 25326TIP3 H146877 0.510 10.394 10.641 0.5825 -1.8140 2.2652 25326TIP3 H246878 0.593 10.519 10.661 -2.0075 -0.0367 2.3332 25327TIP3 OH246879 8.217 10.353 10.589 0.8034 0.4821 -0.8278 25327TIP3 H146880 8.179 10.433 10.625 2.5996 1.0955 -0.2033 25327TIP3 H246881 8.268 10.315 10.660 1.3294 -0.3276 -1.6029 25328TIP3 OH246882 10.495 4.933 10.938 0.3934 0.0096 -0.2687 25328TIP3 H146883 10.590 4.920 10.944 0.3736 -0.1241 -0.2316 25328TIP3 H246884 10.477 4.938 10.844 0.2576 -1.3253 -0.3367 25329TIP3 OH246885 9.453 7.291 15.140 0.4207 -0.6855 0.6092 25329TIP3 H146886 9.545 7.315 15.135 0.0364 0.8323 0.2891 25329TIP3 H246887 9.410 7.366 15.181 -0.7951 -0.9794 -0.0583 25330TIP3 OH246888 2.701 0.450 6.672 0.1013 0.3740 -0.0745 25330TIP3 H146889 2.748 0.515 6.725 -0.5552 1.6031 -0.9261 25330TIP3 H246890 2.609 0.470 6.686 -0.0957 1.0945 -2.0384 25331TIP3 OH246891 5.198 12.068 10.460 0.2689 -0.1153 0.5660 25331TIP3 H146892 5.146 12.007 10.407 -0.1835 0.9858 -0.2872 25331TIP3 H246893 5.143 0.021 10.470 0.2591 -0.3678 2.8664 25332TIP3 OH246894 8.232 2.839 2.581 0.3824 -0.0146 -0.0579 25332TIP3 H146895 8.212 2.778 2.510 -1.2174 1.1740 -0.7198 25332TIP3 H246896 8.240 2.924 2.537 0.4776 0.5691 1.0548 25333TIP3 OH246897 6.892 4.012 0.840 -0.0412 -0.2223 -0.0998 25333TIP3 H146898 6.834 3.941 0.813 1.0171 -0.5257 -1.6756 25333TIP3 H246899 6.911 4.061 0.760 0.2931 1.0774 0.7310 25334TIP3 OH246900 3.922 0.847 11.570 -0.0357 -0.1640 0.1038 25334TIP3 H146901 3.938 0.940 11.559 1.1525 -0.5686 -2.5619 25334TIP3 H246902 3.999 0.814 11.615 0.5823 -0.1530 -0.9207 25335TIP3 OH246903 2.313 9.218 1.877 0.3048 0.1693 -0.4610 25335TIP3 H146904 2.300 9.302 1.832 -1.9899 -0.2643 -0.7230 25335TIP3 H246905 2.388 9.178 1.832 0.7416 1.5909 -1.0478 25336TIP3 OH246906 6.350 4.700 0.725 -0.0639 0.5381 0.2902 25336TIP3 H146907 6.430 4.668 0.684 -0.3599 2.0065 -1.5777 25336TIP3 H246908 6.379 4.738 0.808 0.9525 -0.2123 0.2988 25337TIP3 OH246909 3.995 1.981 4.029 0.6396 0.2533 0.1507 25337TIP3 H146910 4.068 2.020 3.980 1.3419 -1.4640 -0.2182 25337TIP3 H246911 3.987 1.892 3.995 -0.3638 -0.2293 1.5540 25338TIP3 OH246912 7.565 2.709 13.263 0.5077 0.3755 -0.3240 25338TIP3 H146913 7.625 2.635 13.268 -1.1011 -1.0140 -0.5997 25338TIP3 H246914 7.595 2.769 13.332 -0.3193 -2.2460 2.5808 25339TIP3 OH246915 4.763 1.214 4.221 0.6113 -0.7592 0.6346 25339TIP3 H146916 4.775 1.122 4.247 -1.1280 -1.0315 0.5919 25339TIP3 H246917 4.704 1.250 4.286 1.2625 0.3560 0.6380 25340TIP3 OH246918 9.385 11.274 1.063 -0.2229 0.2131 -0.1035 25340TIP3 H146919 9.389 11.193 1.012 -0.0604 0.3095 -0.2462 25340TIP3 H246920 9.299 11.311 1.045 -0.4063 -0.0668 0.1802 25341TIP3 OH246921 6.770 2.605 9.568 -0.3147 0.7459 0.0492 25341TIP3 H146922 6.753 2.696 9.591 0.0823 0.7924 0.1674 25341TIP3 H246923 6.751 2.599 9.475 -1.6408 0.6305 0.2947 25342TIP3 OH246924 0.825 0.606 14.412 -0.2093 0.4448 -0.1095 25342TIP3 H146925 0.900 0.551 14.438 -1.2584 -1.2828 -0.5786 25342TIP3 H246926 0.860 0.663 14.343 0.4993 -0.8740 -0.8734 25343TIP3 OH246927 10.757 9.780 12.613 -0.1454 -0.3032 0.1453 25343TIP3 H146928 10.781 9.785 12.521 -0.7631 -1.9463 -0.1393 25343TIP3 H246929 10.663 9.800 12.615 -0.5595 -2.0899 0.1399 25344TIP3 OH246930 9.383 2.953 5.052 0.2508 0.9085 0.6952 25344TIP3 H146931 9.402 2.878 5.108 -1.3315 1.4247 1.9906 25344TIP3 H246932 9.298 2.985 5.083 -0.0465 2.0246 -1.1462 25345TIP3 OH246933 12.033 12.099 3.672 0.0816 0.1172 0.7802 25345TIP3 H146934 12.088 0.043 3.633 1.5645 -0.8305 1.1494 25345TIP3 H246935 11.946 12.114 3.634 0.7682 1.1305 -0.4840 25346TIP3 OH246936 11.638 1.133 9.607 0.5669 0.2266 0.1268 25346TIP3 H146937 11.719 1.138 9.556 -0.0498 0.1994 -0.8606 25346TIP3 H246938 11.569 1.160 9.547 -0.3667 -1.2622 0.4841 25347TIP3 OH246939 9.275 4.054 10.843 0.0860 0.4043 -0.2683 25347TIP3 H146940 9.219 4.024 10.771 -2.3258 0.7301 1.3711 25347TIP3 H246941 9.344 3.988 10.848 -0.7277 -0.6249 -1.6840 25348TIP3 OH246942 11.464 1.521 1.982 0.3930 -0.2568 0.3990 25348TIP3 H146943 11.476 1.429 1.959 0.1999 0.0582 -1.0054 25348TIP3 H246944 11.376 1.543 1.952 0.1757 0.2275 1.3236 25349TIP3 OH246945 1.219 4.456 12.015 -0.2173 0.8776 -0.8551 25349TIP3 H146946 1.262 4.457 12.100 3.1733 -0.2704 -2.3648 25349TIP3 H246947 1.216 4.547 11.987 0.6017 1.0620 -0.3585 25350TIP3 OH246948 2.008 3.805 0.877 -0.0764 0.3677 0.0735 25350TIP3 H146949 1.927 3.799 0.827 -0.3236 -0.5524 0.5582 25350TIP3 H246950 2.018 3.719 0.917 2.1072 -0.1567 -1.4399 25351TIP3 OH246951 4.172 5.085 4.638 0.2860 0.3780 -0.4545 25351TIP3 H146952 4.131 5.134 4.566 1.5899 1.2335 -0.6415 25351TIP3 H246953 4.234 5.146 4.677 -1.2728 0.3941 2.2719 25352TIP3 OH246954 6.844 3.298 0.939 -0.2894 -0.4697 -0.2299 25352TIP3 H146955 6.820 3.391 0.947 0.1271 -0.4877 1.6468 25352TIP3 H246956 6.762 3.254 0.913 -0.3359 0.4679 -1.8403 25353TIP3 OH246957 8.357 7.573 10.280 -0.3339 0.6452 0.0756 25353TIP3 H146958 8.317 7.532 10.203 -0.1460 0.6272 -0.0113 25353TIP3 H246959 8.451 7.558 10.270 -0.3759 -0.2244 0.8008 25354TIP3 OH246960 6.301 4.363 10.442 0.3847 -0.6524 0.2218 25354TIP3 H146961 6.322 4.270 10.431 -1.6922 -1.1474 0.0917 25354TIP3 H246962 6.214 4.364 10.481 -1.1503 1.2284 -2.8732 25355TIP3 OH246963 10.437 8.548 0.904 -0.4880 -0.3080 0.4655 25355TIP3 H146964 10.529 8.571 0.916 -0.4430 1.0741 -1.8779 25355TIP3 H246965 10.403 8.536 0.993 2.0802 -1.5869 1.3673 25356TIP3 OH246966 10.089 8.526 1.444 -0.3602 0.2301 0.0743 25356TIP3 H146967 10.088 8.613 1.483 -0.0949 -0.3283 1.3859 25356TIP3 H246968 10.181 8.511 1.421 -0.1987 -0.1337 0.9068 25357TIP3 OH246969 8.065 2.793 11.169 -0.2608 -0.5443 -0.4597 25357TIP3 H146970 8.026 2.834 11.091 -1.5176 -1.3906 -0.3154 25357TIP3 H246971 8.029 2.842 11.242 1.5955 0.8041 -0.4063 25358TIP3 OH246972 2.718 0.115 14.164 0.3307 0.2611 0.3017 25358TIP3 H146973 2.673 0.186 14.210 -0.9449 -0.3960 0.1089 25358TIP3 H246974 2.810 0.126 14.187 0.0225 1.3652 1.0898 25359TIP3 OH246975 1.860 3.024 0.616 0.1603 0.2155 -0.4588 25359TIP3 H146976 1.874 3.079 0.539 1.0972 -0.2291 -0.6159 25359TIP3 H246977 1.947 3.007 0.650 -0.1545 -0.6915 -0.0742 25360TIP3 OH246978 7.178 3.317 10.200 -0.2414 -0.9512 -0.0359 25360TIP3 H146979 7.195 3.345 10.110 -2.6653 2.8356 0.4546 25360TIP3 H246980 7.113 3.248 10.192 -2.0892 0.8229 -1.2791 25361TIP3 OH246981 5.820 3.466 3.638 -0.4050 -0.4967 0.2463 25361TIP3 H146982 5.733 3.460 3.677 0.0640 0.4686 1.4976 25361TIP3 H246983 5.871 3.397 3.680 -0.1569 -0.0762 0.6416 25362TIP3 OH246984 12.031 8.809 1.751 0.5719 -0.0473 -0.1678 25362TIP3 H146985 12.062 8.861 1.677 0.6776 -1.4514 -1.1559 25362TIP3 H246986 11.946 8.847 1.773 -0.2772 -0.6550 -2.1655 25363TIP3 OH246987 3.150 2.322 3.865 1.0290 0.4223 -0.3723 25363TIP3 H146988 3.214 2.371 3.813 2.4829 -0.5297 0.4186 25363TIP3 H246989 3.201 2.249 3.901 -0.4687 -0.2156 0.5319 25364TIP3 OH246990 6.250 6.032 0.132 0.6837 -0.3858 0.3388 25364TIP3 H146991 6.297 6.010 0.051 1.7750 0.0996 0.8260 25364TIP3 H246992 6.234 5.947 0.173 3.0190 -0.4754 1.1846 25365TIP3 OH246993 4.954 4.639 11.363 0.0395 -0.3567 -0.4396 25365TIP3 H146994 4.989 4.726 11.342 1.5736 -0.4727 1.3875 25365TIP3 H246995 5.030 4.582 11.366 -0.8090 -1.5233 -0.3843 25366TIP3 OH246996 0.376 7.305 15.089 0.0541 0.4636 -0.3442 25366TIP3 H146997 0.320 7.382 15.085 2.2601 2.1160 -1.6029 25366TIP3 H246998 0.353 7.255 15.011 -0.2055 0.6955 -0.4194 25367TIP3 OH246999 2.488 8.638 13.541 0.2309 0.2451 -0.1469 25367TIP3 H147000 2.476 8.618 13.634 0.8321 -1.2306 -0.3542 25367TIP3 H247001 2.583 8.629 13.527 0.2426 1.2050 -0.7465 25368TIP3 OH247002 2.119 10.912 12.521 0.0884 -0.1518 -0.6398 25368TIP3 H147003 2.119 11.004 12.548 0.3690 0.1415 -1.5862 25368TIP3 H247004 2.092 10.914 12.429 1.2720 -0.8919 -1.0298 25369TIP3 OH247005 5.273 10.771 0.128 -0.0488 -0.1871 -0.4909 25369TIP3 H147006 5.204 10.751 0.065 -0.0851 -0.4744 -0.3585 25369TIP3 H247007 5.299 10.687 0.165 0.8332 -0.1622 -1.0125 25370TIP3 OH247008 3.348 2.284 10.446 0.2222 -0.4679 -0.8519 25370TIP3 H147009 3.318 2.356 10.390 -0.0940 -0.1655 -0.3068 25370TIP3 H247010 3.400 2.229 10.389 0.5632 0.2582 -1.2542 25371TIP3 OH247011 9.366 4.416 10.714 0.8189 -0.0833 0.2663 25371TIP3 H147012 9.340 4.496 10.668 3.1688 0.7882 0.2849 25371TIP3 H247013 9.389 4.446 10.802 -2.4826 -1.5456 1.7724 25372TIP3 OH247014 1.038 1.492 12.578 0.0623 -0.4003 0.2027 25372TIP3 H147015 1.052 1.559 12.645 -1.2564 -0.6451 0.7558 25372TIP3 H247016 1.008 1.415 12.627 -2.0890 -0.2223 -0.7396 25373TIP3 OH247017 10.268 8.388 5.398 0.1892 -0.2264 0.0075 25373TIP3 H147018 10.236 8.356 5.314 0.0400 0.3792 -0.1763 25373TIP3 H247019 10.215 8.467 5.415 0.8205 0.1543 0.2348 25374TIP3 OH247020 5.016 9.128 10.892 -0.5583 -0.1518 0.5095 25374TIP3 H147021 5.059 9.092 10.970 0.2048 -0.2676 0.0521 25374TIP3 H247022 5.053 9.216 10.883 -0.5088 -0.2066 0.1776 25375TIP3 OH247023 6.450 8.445 13.182 -0.2501 -0.0575 0.1589 25375TIP3 H147024 6.443 8.368 13.126 2.5994 0.0764 -0.5330 25375TIP3 H247025 6.530 8.430 13.233 -0.7674 1.5314 1.5228 25376TIP3 OH247026 9.417 10.148 10.636 -0.0561 -0.0001 -0.2635 25376TIP3 H147027 9.501 10.192 10.644 -0.9008 1.6352 0.0076 25376TIP3 H247028 9.362 10.186 10.705 -0.1172 -3.3454 1.7413 25377TIP3 OH247029 1.045 4.934 2.170 -0.6057 0.1671 0.2877 25377TIP3 H147030 1.086 4.952 2.255 0.6768 -1.4409 0.0827 25377TIP3 H247031 1.084 4.998 2.111 0.9352 -0.6819 0.3160 25378TIP3 OH247032 3.764 0.774 9.304 -0.2700 0.2698 -0.3498 25378TIP3 H147033 3.834 0.839 9.308 -0.3697 0.3264 0.9806 25378TIP3 H247034 3.706 0.796 9.377 0.0766 -1.7110 0.6049 25379TIP3 OH247035 11.964 4.308 0.401 -0.0409 -0.3570 -0.1289 25379TIP3 H147036 11.948 4.301 0.495 1.9423 0.6701 0.3298 25379TIP3 H247037 11.917 4.387 0.374 0.4928 0.1118 0.2900 25380TIP3 OH247038 0.925 8.021 6.056 0.2502 -0.2672 0.0736 25380TIP3 H147039 0.914 7.958 6.127 0.2239 0.5644 0.8235 25380TIP3 H247040 0.956 8.101 6.099 1.0345 0.0068 -0.9467 25381TIP3 OH247041 1.096 1.155 4.202 -0.2825 -0.4081 -0.6448 25381TIP3 H147042 1.020 1.120 4.155 -2.2017 0.7465 1.4434 25381TIP3 H247043 1.101 1.247 4.173 0.8464 -0.6638 -1.3400 25382TIP3 OH247044 4.361 2.026 9.751 -0.2359 -0.6568 -0.7665 25382TIP3 H147045 4.429 2.032 9.818 -0.5924 -0.5387 -0.4137 25382TIP3 H247046 4.284 1.993 9.797 -1.1762 1.6010 -0.5923 25383TIP3 OH247047 0.617 6.162 6.382 -0.1887 0.8339 0.3996 25383TIP3 H147048 0.567 6.239 6.410 -0.5291 0.2063 1.5942 25383TIP3 H247049 0.702 6.172 6.424 -0.1798 0.6426 0.4277 25384TIP3 OH247050 10.703 4.098 11.211 0.1776 0.3266 -0.2795 25384TIP3 H147051 10.679 4.017 11.167 -3.1935 1.1250 -0.1585 25384TIP3 H247052 10.706 4.075 11.304 0.7232 0.0458 -0.3632 25385TIP3 OH247053 0.464 7.120 11.478 0.5207 -0.4380 0.1849 25385TIP3 H147054 0.385 7.104 11.528 0.9486 0.4955 1.1917 25385TIP3 H247055 0.438 7.108 11.386 -0.8442 0.1447 0.4814 25386TIP3 OH247056 6.983 5.864 11.494 0.0784 0.4532 0.1476 25386TIP3 H147057 7.014 5.950 11.520 0.6366 -0.1150 1.4338 25386TIP3 H247058 7.062 5.810 11.488 -0.3487 -0.2011 0.2838 25387TIP3 OH247059 1.949 7.171 0.620 -0.0082 -0.3160 -0.1923 25387TIP3 H147060 1.919 7.089 0.660 -1.4226 0.1294 -0.2612 25387TIP3 H247061 1.876 7.232 0.634 1.1414 1.0316 0.1472 25388TIP3 OH247062 10.252 6.032 3.979 0.0258 0.3655 -0.2267 25388TIP3 H147063 10.282 6.085 4.054 -1.8917 1.0518 0.1137 25388TIP3 H247064 10.162 6.062 3.964 0.7028 1.0962 -3.5725 25389TIP3 OH247065 11.623 8.785 2.457 -0.2487 -0.7618 0.3628 25389TIP3 H147066 11.538 8.821 2.479 0.1826 -0.5516 1.7576 25389TIP3 H247067 11.686 8.840 2.504 0.5371 -2.0814 0.9224 25390TIP3 OH247068 11.274 10.303 13.632 0.1196 0.0811 -0.5007 25390TIP3 H147069 11.325 10.299 13.712 -1.8989 -1.8098 0.8323 25390TIP3 H247070 11.240 10.393 13.629 2.4338 1.0074 -0.8041 25391TIP3 OH247071 9.358 4.574 5.419 -0.3726 0.2098 0.0994 25391TIP3 H147072 9.292 4.632 5.458 0.5022 1.2265 0.0908 25391TIP3 H247073 9.429 4.632 5.393 0.7662 -0.9358 0.5879 25392TIP3 OH247074 8.491 0.487 0.832 0.1300 0.4884 0.0453 25392TIP3 H147075 8.465 0.400 0.800 1.6596 -0.5055 1.3350 25392TIP3 H247076 8.557 0.517 0.770 2.0516 -0.8101 1.3400 25393TIP3 OH247077 4.433 11.709 15.007 -0.0446 0.1466 -0.4724 25393TIP3 H147078 4.347 11.697 14.966 0.5928 0.2357 -1.9096 25393TIP3 H247079 4.480 11.768 14.948 1.1749 -0.2830 0.0224 25394TIP3 OH247080 8.302 5.139 14.595 -0.2530 -0.2959 -0.1960 25394TIP3 H147081 8.286 5.071 14.660 0.7243 -0.0268 0.3350 25394TIP3 H247082 8.299 5.221 14.645 0.4073 -0.0800 -0.5020 25395TIP3 OH247083 0.030 2.361 0.719 -0.1910 0.6208 -0.4964 25395TIP3 H147084 0.118 2.396 0.727 1.1290 -2.5167 0.4865 25395TIP3 H247085 12.120 2.361 0.809 0.4798 -1.8051 -0.1599 25396TIP3 OH247086 2.039 7.079 4.941 -0.1677 -0.4205 0.0997 25396TIP3 H147087 2.099 7.061 5.014 -0.6679 -0.2646 0.5605 25396TIP3 H247088 2.036 7.174 4.936 -1.1508 -0.3985 0.7545 25397TIP3 OH247089 7.268 0.828 0.668 -0.2319 0.4304 0.1704 25397TIP3 H147090 7.220 0.746 0.660 -0.1500 0.3494 0.5320 25397TIP3 H247091 7.324 0.830 0.590 2.8315 -1.8502 2.1095 25398TIP3 OH247092 6.815 2.526 2.717 0.3013 0.1938 -0.3897 25398TIP3 H147093 6.743 2.464 2.703 -0.3700 0.9700 -0.4542 25398TIP3 H247094 6.844 2.509 2.807 -2.0794 1.9405 0.8297 25399TIP3 OH247095 5.255 3.915 14.797 -0.0798 -0.3710 -0.1081 25399TIP3 H147096 5.344 3.897 14.829 0.9027 2.3781 -1.0376 25399TIP3 H247097 5.248 3.864 14.717 1.0452 0.1161 -0.5344 25400TIP3 OH247098 8.257 10.104 4.398 -0.1411 -0.6667 -0.2873 25400TIP3 H147099 8.207 10.161 4.455 -0.2076 -1.0165 0.0043 25400TIP3 H247100 8.348 10.131 4.411 -0.2500 -0.0100 -0.8413 25401TIP3 OH247101 7.660 8.518 0.656 0.7826 0.2524 -0.9921 25401TIP3 H147102 7.734 8.528 0.716 0.8745 -0.9982 -0.8762 25401TIP3 H247103 7.669 8.429 0.621 -1.0048 -0.1458 -0.5146 25402TIP3 OH247104 10.250 2.831 9.172 0.0618 -0.1982 0.5075 25402TIP3 H147105 10.282 2.877 9.250 0.4961 0.4561 -0.0449 25402TIP3 H247106 10.329 2.805 9.125 -0.1701 0.8751 -0.5498 25403TIP3 OH247107 5.131 9.983 12.220 0.1742 -0.3105 0.5714 25403TIP3 H147108 5.176 10.065 12.203 0.2424 -0.0248 2.0107 25403TIP3 H247109 5.200 9.922 12.245 -0.0017 -0.5083 0.5818 25404TIP3 OH247110 2.019 9.775 1.449 -0.0365 -0.3850 -0.7994 25404TIP3 H147111 1.932 9.800 1.418 0.4638 0.8978 -1.2506 25404TIP3 H247112 2.049 9.851 1.500 -1.2261 -2.7229 3.8821 25405TIP3 OH247113 6.940 5.471 14.570 -0.7106 -0.3549 0.4183 25405TIP3 H147114 6.970 5.421 14.494 -0.6562 -0.1537 0.3082 25405TIP3 H247115 6.869 5.526 14.536 1.0302 1.6953 -0.1043 25406TIP3 OH247116 10.972 6.281 2.697 -0.0530 0.3055 -0.3911 25406TIP3 H147117 11.028 6.249 2.627 0.1921 2.0887 -1.0584 25406TIP3 H247118 10.903 6.215 2.705 1.6817 -1.5617 -0.0480 25407TIP3 OH247119 11.715 5.765 15.186 0.0037 0.0958 0.4927 25407TIP3 H147120 11.695 5.672 15.178 0.6978 -0.1904 1.8196 25407TIP3 H247121 11.766 5.785 15.107 -0.2102 -0.6291 0.1636 25408TIP3 OH247122 3.246 6.981 0.944 0.3286 -0.6105 0.0875 25408TIP3 H147123 3.276 6.976 0.853 -1.4200 -1.6490 -0.4742 25408TIP3 H247124 3.285 6.904 0.986 1.0766 -0.1703 0.2167 25409TIP3 OH247125 10.157 1.171 3.810 0.4129 0.0666 -0.2216 25409TIP3 H147126 10.234 1.227 3.817 -0.2404 0.9952 -0.2745 25409TIP3 H247127 10.177 1.112 3.737 0.3948 1.4507 -1.3991 25410TIP3 OH247128 3.484 6.755 0.161 0.0582 0.1512 0.2821 25410TIP3 H147129 3.406 6.810 0.173 -0.0581 0.1350 -0.3849 25410TIP3 H247130 3.456 6.668 0.189 0.0702 0.3027 0.7826 25411TIP3 OH247131 3.471 6.019 13.932 0.4894 0.3264 -0.1886 25411TIP3 H147132 3.561 6.012 13.900 0.5715 0.2249 0.0591 25411TIP3 H247133 3.441 5.929 13.940 0.2301 0.3707 -0.6411 25412TIP3 OH247134 5.648 4.694 0.755 -0.2038 0.2822 0.5998 25412TIP3 H147135 5.555 4.675 0.742 0.2631 -0.6510 -2.0817 25412TIP3 H247136 5.676 4.734 0.672 1.6053 1.4500 1.6969 25413TIP3 OH247137 0.791 11.527 14.439 -0.0631 -0.1721 -0.0541 25413TIP3 H147138 0.780 11.582 14.361 0.3905 3.2391 2.1057 25413TIP3 H247139 0.886 11.520 14.450 -0.1031 0.7563 1.0395 25414TIP3 OH247140 5.173 9.524 9.691 -0.0372 -0.3276 0.3513 25414TIP3 H147141 5.117 9.550 9.618 1.1729 -0.3651 -0.6077 25414TIP3 H247142 5.188 9.605 9.740 0.1114 -0.0790 -0.1072 25415TIP3 OH247143 3.632 6.459 4.600 0.0403 -0.5426 0.1815 25415TIP3 H147144 3.616 6.548 4.634 1.5333 -0.9740 2.2280 25415TIP3 H247145 3.621 6.467 4.505 -1.0570 1.5434 0.4207 25416TIP3 OH247146 1.913 1.360 10.926 0.5607 -0.4254 0.0579 25416TIP3 H147147 1.972 1.390 10.995 -0.2445 3.1699 -0.5720 25416TIP3 H247148 1.856 1.296 10.969 -0.8805 2.6768 3.3340 25417TIP3 OH247149 7.016 6.357 0.753 -0.3658 -0.0821 0.2550 25417TIP3 H147150 6.968 6.332 0.832 -0.6618 -0.1177 0.0615 25417TIP3 H247151 6.959 6.418 0.707 -0.0197 0.2649 0.2733 25418TIP3 OH247152 9.434 4.983 0.173 0.0131 -0.2948 -0.0430 25418TIP3 H147153 9.472 4.973 0.260 0.5402 -0.5344 -0.2925 25418TIP3 H247154 9.394 4.898 0.154 -0.1522 -0.2244 -0.0142 25419TIP3 OH247155 3.178 7.746 13.738 0.6178 -0.1961 0.5049 25419TIP3 H147156 3.202 7.707 13.654 1.6887 -0.8925 1.1133 25419TIP3 H247157 3.107 7.806 13.717 1.2958 0.1189 -0.9892 25420TIP3 OH247158 2.865 3.281 10.357 0.8242 0.4250 0.1225 25420TIP3 H147159 2.907 3.298 10.273 3.0456 -0.9499 0.8511 25420TIP3 H247160 2.779 3.322 10.351 1.5159 1.6546 -2.2366 25421TIP3 OH247161 1.526 11.559 12.609 0.7961 -0.3030 -0.2644 25421TIP3 H147162 1.455 11.503 12.580 -0.0216 0.6510 -0.1528 25421TIP3 H247163 1.499 11.647 12.585 0.4803 0.4648 2.5420 25422TIP3 OH247164 9.112 8.574 12.116 0.2002 -0.2413 0.3028 25422TIP3 H147165 9.136 8.647 12.060 -0.7059 -0.3004 -0.1752 25422TIP3 H247166 9.085 8.505 12.056 -0.8644 -0.2754 0.7905 25423TIP3 OH247167 8.010 0.032 10.419 -0.3984 0.4341 -0.4132 25423TIP3 H147168 7.940 0.097 10.417 -0.4947 0.4232 1.3451 25423TIP3 H247169 8.073 0.066 10.483 0.6879 -0.0867 -1.1692 25424TIP3 OH247170 7.217 2.752 0.402 0.0907 0.1354 -0.3837 25424TIP3 H147171 7.127 2.730 0.377 0.9008 -3.4941 -0.7040 25424TIP3 H247172 7.226 2.718 0.491 0.9753 1.1129 -0.0755 25425TIP3 OH247173 2.616 2.333 3.637 -0.2527 0.2131 -0.7700 25425TIP3 H147174 2.710 2.341 3.652 -0.2348 -0.7094 -0.3350 25425TIP3 H247175 2.609 2.321 3.542 0.3328 -2.5559 -0.5603 25426TIP3 OH247176 2.519 1.558 14.691 -0.1679 0.1164 0.1308 25426TIP3 H147177 2.471 1.641 14.697 -0.8276 -0.3385 1.5926 25426TIP3 H247178 2.559 1.548 14.777 1.5825 -0.1205 -0.6859 25427TIP3 OH247179 5.185 8.067 13.732 0.1254 0.1623 -0.4861 25427TIP3 H147180 5.237 8.022 13.798 -0.1073 -1.0931 -1.1459 25427TIP3 H247181 5.214 8.158 13.737 1.4307 -0.2680 0.0564 25428TIP3 OH247182 9.190 11.361 4.369 -0.7980 0.0292 0.6976 25428TIP3 H147183 9.101 11.332 4.351 -1.1829 -0.0454 2.5153 25428TIP3 H247184 9.232 11.367 4.283 -2.1376 -1.2556 -0.0819 25429TIP3 OH247185 9.819 5.058 3.775 -0.5376 -0.3323 0.4943 25429TIP3 H147186 9.885 4.999 3.739 -0.3403 -1.8059 3.0304 25429TIP3 H247187 9.856 5.146 3.760 1.1118 -1.0328 0.1763 25430TIP3 OH247188 7.580 10.910 3.654 -0.1870 -0.2960 -0.0957 25430TIP3 H147189 7.528 10.856 3.595 -1.1739 2.3954 -1.8865 25430TIP3 H247190 7.629 10.969 3.596 0.5074 0.9882 1.7024 25431TIP3 OH247191 9.761 11.800 1.683 0.4863 0.6410 -0.3667 25431TIP3 H147192 9.793 11.822 1.596 3.4301 -1.4512 0.0385 25431TIP3 H247193 9.709 11.721 1.671 0.2690 0.7742 -0.3106 25432TIP3 OH247194 1.507 10.898 13.767 -0.0803 -0.4353 0.0420 25432TIP3 H147195 1.492 10.811 13.802 1.0219 -0.9320 -0.6624 25432TIP3 H247196 1.464 10.898 13.681 -3.6084 1.0871 1.6308 25433TIP3 OH247197 8.038 7.303 11.991 -0.3276 1.0020 0.3093 25433TIP3 H147198 8.023 7.214 12.022 1.1008 0.6136 -0.0769 25433TIP3 H247199 7.996 7.359 12.057 1.9490 0.1881 2.5939 25434TIP3 OH247200 9.601 10.039 10.964 0.3063 -0.1963 0.0884 25434TIP3 H147201 9.657 10.110 10.932 1.9211 -0.4465 2.1487 25434TIP3 H247202 9.543 10.081 11.027 -1.4940 -0.0706 -1.5388 25435TIP3 OH247203 10.827 7.980 15.083 -0.3199 0.6777 0.7135 25435TIP3 H147204 10.914 7.947 15.108 -1.1592 -2.2420 0.1503 25435TIP3 H247205 10.840 8.019 14.997 -0.0045 -2.4898 -0.7970 25436TIP3 OH247206 8.359 7.297 5.416 0.1607 -0.1829 -0.0830 25436TIP3 H147207 8.447 7.278 5.386 0.4912 -1.0584 1.3512 25436TIP3 H247208 8.307 7.221 5.390 -0.5313 0.9279 -2.1584 25437TIP3 OH247209 2.778 3.025 4.065 -0.6233 -0.0420 0.1823 25437TIP3 H147210 2.808 3.071 4.144 -0.7347 -0.7436 0.6338 25437TIP3 H247211 2.803 3.084 3.993 1.9465 -0.6071 0.5151 25438TIP3 OH247212 11.970 5.957 12.377 0.3946 -0.6591 0.1623 25438TIP3 H147213 12.015 5.905 12.443 0.2503 -0.6207 0.2934 25438TIP3 H247214 12.004 5.926 12.293 1.5096 0.1542 0.3007 25439TIP3 OH247215 0.782 0.975 15.442 0.3246 0.1344 -0.0277 25439TIP3 H147216 0.722 0.906 0.008 0.5953 0.5656 1.7701 25439TIP3 H247217 0.776 0.976 15.346 -1.8964 -0.3839 0.0511 25440TIP3 OH247218 1.434 7.219 10.414 0.2384 -0.4939 0.1457 25440TIP3 H147219 1.491 7.207 10.338 1.1021 -0.9723 0.8422 25440TIP3 H247220 1.427 7.314 10.424 3.0809 -0.3078 1.5449 25441TIP3 OH247221 3.908 9.152 0.154 -0.9103 -0.1042 -0.3557 25441TIP3 H147222 3.842 9.088 0.181 -0.8688 1.1841 3.2657 25441TIP3 H247223 3.865 9.203 0.086 -1.0338 -3.5999 -3.2336 25442TIP3 OH247224 9.266 2.517 1.898 -0.4301 0.0244 -0.0158 25442TIP3 H147225 9.228 2.563 1.974 0.2681 1.0533 -0.2691 25442TIP3 H247226 9.359 2.513 1.917 -0.4307 -0.9617 -0.1937 25443TIP3 OH247227 0.673 2.638 6.416 0.0890 0.6193 -0.5542 25443TIP3 H147228 0.646 2.605 6.330 1.3330 -0.7478 -0.4604 25443TIP3 H247229 0.669 2.733 6.407 -1.3582 0.4978 -1.5972 25444TIP3 OH247230 7.429 9.546 12.545 0.2056 0.1907 -0.0195 25444TIP3 H147231 7.409 9.484 12.615 -0.8153 1.0999 0.5109 25444TIP3 H247232 7.351 9.600 12.537 0.2779 0.0770 -1.9191 25445TIP3 OH247233 5.999 9.083 0.969 -0.4906 -0.1747 -0.2159 25445TIP3 H147234 5.915 9.124 0.988 -1.6754 -0.8123 -3.3764 25445TIP3 H247235 5.984 8.990 0.985 0.4986 -0.0268 1.7553 25446TIP3 OH247236 7.870 4.045 10.512 0.3257 0.5264 -0.4793 25446TIP3 H147237 7.939 4.067 10.575 0.0233 0.8049 -0.2455 25446TIP3 H247238 7.914 4.049 10.426 0.7350 0.1529 -0.2898 25447TIP3 OH247239 6.845 8.400 10.423 0.1825 0.5166 -0.3282 25447TIP3 H147240 6.781 8.382 10.354 0.3265 -0.3825 -0.2479 25447TIP3 H247241 6.868 8.313 10.457 1.3856 0.8290 -0.3012 25448TIP3 OH247242 1.940 10.256 10.065 -0.3855 0.5158 -0.3813 25448TIP3 H147243 2.022 10.232 10.022 -1.2923 -0.7330 -1.5040 25448TIP3 H247244 1.880 10.277 9.993 -1.0023 1.6254 0.4264 25449TIP3 OH247245 8.640 7.159 14.736 0.1655 -0.0611 0.2607 25449TIP3 H147246 8.707 7.164 14.803 0.4004 0.7093 -0.0194 25449TIP3 H247247 8.675 7.099 14.670 -0.1518 -0.9798 0.9012 25450TIP3 OH247248 10.331 7.875 2.835 0.2439 0.1205 -0.1111 25450TIP3 H147249 10.336 7.919 2.920 -1.3019 -1.2772 0.7528 25450TIP3 H247250 10.392 7.801 2.842 -0.3752 -0.3806 0.0318 25451TIP3 OH247251 1.743 10.220 4.701 0.1270 0.0554 -0.0897 25451TIP3 H147252 1.655 10.239 4.733 1.1014 0.9582 2.2529 25451TIP3 H247253 1.786 10.305 4.696 0.7881 -0.3310 -1.5788 25452TIP3 OH247254 7.823 10.366 10.425 -0.3420 -0.2357 -0.0445 25452TIP3 H147255 7.812 10.454 10.460 -0.8169 0.2233 -1.3050 25452TIP3 H247256 7.757 10.314 10.472 -0.1959 0.1159 0.5634 25453TIP3 OH247257 10.323 5.555 12.670 -0.2703 -0.6242 0.1562 25453TIP3 H147258 10.294 5.486 12.611 0.4762 0.1423 -1.1355 25453TIP3 H247259 10.278 5.634 12.639 -0.8382 -0.4232 1.3960 25454TIP3 OH247260 1.463 10.038 5.781 0.7574 -0.0992 0.2731 25454TIP3 H147261 1.507 10.050 5.866 1.6109 -1.8795 0.1430 25454TIP3 H247262 1.470 9.944 5.765 -0.6141 0.0140 -1.1419 25455TIP3 OH247263 11.959 8.132 12.084 0.2584 0.4535 -0.5925 25455TIP3 H147264 11.886 8.130 12.146 -0.0618 1.7592 -0.8837 25455TIP3 H247265 11.924 8.094 12.004 -0.3293 1.6082 -0.9179 25456TIP3 OH247266 3.683 10.897 13.079 0.0861 0.2557 0.2872 25456TIP3 H147267 3.591 10.897 13.107 0.6223 0.4546 2.1535 25456TIP3 H247268 3.679 10.915 12.985 -1.7328 1.2010 0.4985 25457TIP3 OH247269 3.540 4.551 4.897 0.3655 0.2949 -0.3603 25457TIP3 H147270 3.550 4.520 4.807 -1.4157 -0.0504 -0.4678 25457TIP3 H247271 3.626 4.587 4.919 1.9178 -2.7757 -0.9604 25458TIP3 OH247272 8.461 4.996 14.807 0.1316 -0.2308 -0.5946 25458TIP3 H147273 8.408 4.924 14.842 0.5005 -0.0531 0.3859 25458TIP3 H247274 8.536 4.953 14.766 -0.3833 -0.4522 -1.3278 25459TIP3 OH247275 11.200 1.831 9.583 0.5914 -0.3654 0.5328 25459TIP3 H147276 11.164 1.903 9.635 1.6584 0.7201 -0.1695 25459TIP3 H247277 11.279 1.868 9.543 -0.2750 -1.0712 -2.0271 25460TIP3 OH247278 9.894 3.648 11.733 -0.0983 0.1783 0.2833 25460TIP3 H147279 9.814 3.688 11.768 -0.8956 -0.8028 -0.3272 25460TIP3 H247280 9.867 3.558 11.712 1.1863 -0.1745 0.0933 25461TIP3 OH247281 2.597 9.527 0.515 0.8766 0.1171 -1.1645 25461TIP3 H147282 2.519 9.582 0.520 0.2960 -0.6807 -1.0905 25461TIP3 H247283 2.662 9.580 0.471 1.2155 1.8431 1.2240 25462TIP3 OH247284 3.434 2.378 4.585 0.0181 -0.9010 -0.4132 25462TIP3 H147285 3.370 2.380 4.514 -0.2749 1.4830 -0.1726 25462TIP3 H247286 3.407 2.304 4.640 -2.0232 -0.4881 -0.7762 25463TIP3 OH247287 7.709 7.003 13.168 -0.1671 -0.3425 -0.0546 25463TIP3 H147288 7.654 6.945 13.222 -0.0312 -0.4513 -0.0314 25463TIP3 H247289 7.697 6.971 13.079 -0.0274 -0.4640 -0.0321 25464TIP3 OH247290 0.323 10.041 12.119 -0.4707 0.2221 0.6098 25464TIP3 H147291 0.373 10.007 12.193 0.7612 1.8150 0.5581 25464TIP3 H247292 0.232 10.016 12.138 -0.3329 1.3419 3.1416 25465TIP3 OH247293 3.133 10.271 3.577 -0.3621 -0.2760 -0.0780 25465TIP3 H147294 3.165 10.361 3.581 -0.2887 -0.3084 3.9695 25465TIP3 H247295 3.204 10.218 3.614 -1.4182 -1.6609 0.0681 25466TIP3 OH247296 6.350 9.405 13.313 -0.2761 0.7728 -0.4648 25466TIP3 H147297 6.357 9.467 13.240 1.5882 0.9676 -0.1790 25466TIP3 H247298 6.441 9.392 13.342 -0.7472 -1.0822 0.3385 25467TIP3 OH247299 10.060 4.015 4.396 -0.1798 -0.0971 -0.1730 25467TIP3 H147300 10.029 3.931 4.432 0.6485 -0.4155 -0.1920 25467TIP3 H247301 10.154 4.003 4.384 0.2601 1.3681 1.3529 25468TIP3 OH247302 0.519 0.945 11.972 0.0156 -0.5260 0.1674 25468TIP3 H147303 0.549 0.867 12.020 1.5503 0.0732 0.2227 25468TIP3 H247304 0.494 1.007 12.041 1.6493 0.1122 0.2239 25469TIP3 OH247305 9.989 9.517 11.063 0.3469 0.4366 0.2277 25469TIP3 H147306 10.013 9.574 10.990 -1.1124 0.1710 -0.5117 25469TIP3 H247307 10.028 9.432 11.042 0.8635 0.6440 0.3346 25470TIP3 OH247308 4.183 8.143 0.265 -0.0376 -0.2093 -0.2929 25470TIP3 H147309 4.262 8.108 0.307 -0.6217 -1.0720 0.1057 25470TIP3 H247310 4.204 8.235 0.249 0.9928 -0.3829 -0.0512 25471TIP3 OH247311 5.643 1.949 1.413 0.2350 -0.3741 0.5217 25471TIP3 H147312 5.648 2.016 1.482 1.1072 0.2313 -0.1163 25471TIP3 H247313 5.652 1.998 1.331 -0.2289 -1.1554 -0.0128 25472TIP3 OH247314 8.503 2.499 12.929 -0.4698 0.2118 0.9283 25472TIP3 H147315 8.417 2.541 12.919 -0.7288 -0.5400 -0.1964 25472TIP3 H247316 8.544 2.509 12.843 0.6850 0.7694 1.5184 25473TIP3 OH247317 5.117 7.000 11.983 0.1483 0.0102 -0.1515 25473TIP3 H147318 5.064 7.024 11.907 -0.7078 -1.2093 0.0284 25473TIP3 H247319 5.191 6.952 11.947 -1.3282 -2.4296 -0.1556 25474TIP3 OH247320 5.867 10.018 11.754 -0.2363 0.2648 0.2752 25474TIP3 H147321 5.842 10.105 11.787 -1.3423 0.1935 -0.3295 25474TIP3 H247322 5.934 9.988 11.815 1.5247 2.2974 -0.5392 25475TIP3 OH247323 7.583 7.817 0.165 -0.3047 0.3742 0.0714 25475TIP3 H147324 7.541 7.872 0.099 -0.5579 0.4080 0.2574 25475TIP3 H247325 7.511 7.766 0.203 -0.1712 0.3945 0.3583 25476TIP3 OH247326 4.799 4.994 4.751 -0.2038 0.2950 0.2285 25476TIP3 H147327 4.888 5.022 4.727 0.8298 -2.6257 0.2102 25476TIP3 H247328 4.783 4.916 4.697 -2.2287 -0.0687 1.2492 25477TIP3 OH247329 8.595 4.290 0.867 -0.5686 -0.3261 -0.2969 25477TIP3 H147330 8.537 4.297 0.791 -0.7768 -0.0774 -0.1123 25477TIP3 H247331 8.610 4.380 0.894 -3.2598 -0.4642 2.0839 25478TIP3 OH247332 10.354 3.784 3.088 -0.3058 -0.0907 0.5823 25478TIP3 H147333 10.269 3.741 3.074 0.5830 -1.3285 -1.4712 25478TIP3 H247334 10.364 3.842 3.014 -0.5152 2.1998 2.2435 25479TIP3 OH247335 5.605 2.845 13.964 -0.0592 0.3709 0.1962 25479TIP3 H147336 5.634 2.775 14.022 -0.2246 -0.0395 -0.2143 25479TIP3 H247337 5.510 2.834 13.958 -0.1706 1.0229 0.6381 25480TIP3 OH247338 6.225 7.102 0.348 0.2861 -0.3485 0.7081 25480TIP3 H147339 6.189 7.023 0.389 -2.4607 0.1313 -0.5332 25480TIP3 H247340 6.183 7.174 0.394 -0.6989 0.2402 -0.9961 25481TIP3 OH247341 8.394 2.238 0.333 0.4552 0.1818 0.4460 25481TIP3 H147342 8.366 2.153 0.368 1.1781 -0.3791 -0.3186 25481TIP3 H247343 8.458 2.217 0.266 0.4195 1.3269 0.0288 25482TIP3 OH247344 1.721 0.250 5.441 -0.2010 0.1756 0.0187 25482TIP3 H147345 1.725 0.224 5.349 1.5762 0.1477 0.0864 25482TIP3 H247346 1.649 0.199 5.477 -1.0698 0.3385 -1.3902 25483TIP3 OH247347 9.814 10.260 11.000 -0.4511 -0.0613 -0.6391 25483TIP3 H147348 9.832 10.345 11.040 2.2568 -1.0096 0.4308 25483TIP3 H247349 9.901 10.222 10.986 -1.5390 -3.3628 0.5693 25484TIP3 OH247350 5.640 11.663 14.109 -0.4729 0.6367 0.4407 25484TIP3 H147351 5.570 11.600 14.091 -0.2016 0.0660 1.3027 25484TIP3 H247352 5.633 11.728 14.039 -1.3090 0.1147 0.0258 25485TIP3 OH247353 6.935 2.052 10.741 0.1933 -0.4700 0.1176 25485TIP3 H147354 7.023 2.038 10.707 0.5979 -0.2688 1.0573 25485TIP3 H247355 6.940 2.028 10.833 -0.5789 0.1379 0.3355 25486TIP3 OH247356 4.645 8.981 5.966 0.1372 -0.5179 -1.0019 25486TIP3 H147357 4.675 8.976 6.056 1.6674 -1.8286 -1.5393 25486TIP3 H247358 4.725 8.980 5.914 -0.7168 -3.0879 -2.4712 25487TIP3 OH247359 6.276 9.029 0.182 -0.2499 0.9450 0.2971 25487TIP3 H147360 6.289 8.953 0.239 -0.2268 -0.1481 -1.1300 25487TIP3 H247361 6.283 9.104 0.242 -0.1790 -0.1445 1.7256 25488TIP3 OH247362 10.861 11.543 10.037 -0.4278 0.0732 -0.7301 25488TIP3 H147363 10.903 11.626 10.015 0.6053 -0.2533 -0.0451 25488TIP3 H247364 10.848 11.499 9.953 0.1835 0.3826 -0.9863 25489TIP3 OH247365 9.099 9.487 12.824 -0.0137 0.3386 -0.3495 25489TIP3 H147366 9.055 9.559 12.780 1.2880 2.0820 1.0868 25489TIP3 H247367 9.191 9.510 12.822 0.2320 -0.1857 2.0069 25490TIP3 OH247368 10.706 7.928 2.938 0.1291 -0.1369 0.0685 25490TIP3 H147369 10.789 7.893 2.969 0.0608 -0.3903 -0.0322 25490TIP3 H247370 10.730 7.992 2.871 0.2107 -1.0627 -0.8085 25491TIP3 OH247371 0.002 1.571 12.592 -0.1337 -0.6504 -0.2780 25491TIP3 H147372 0.042 1.498 12.639 1.0756 0.6051 0.7259 25491TIP3 H247373 0.076 1.615 12.549 -0.5034 1.1381 0.7975 25492TIP3 OH247374 8.789 7.161 10.852 0.5068 0.5068 0.1808 25492TIP3 H147375 8.782 7.104 10.776 -0.5096 0.7860 0.0469 25492TIP3 H247376 8.779 7.250 10.817 -2.3954 0.5602 0.8364 25493TIP3 OH247377 4.751 11.188 10.550 -0.7983 -0.0724 0.3733 25493TIP3 H147378 4.845 11.174 10.549 -0.6946 0.4619 1.2272 25493TIP3 H247379 4.719 11.146 10.471 0.1059 -0.6176 0.2892 25494TIP3 OH247380 1.398 5.394 14.499 0.4044 -0.3316 -0.4263 25494TIP3 H147381 1.318 5.348 14.526 0.6884 -1.8451 -1.9556 25494TIP3 H247382 1.465 5.363 14.560 0.4719 -1.5826 -1.0975 25495TIP3 OH247383 1.098 4.277 11.533 -0.1368 0.0142 -0.3018 25495TIP3 H147384 1.110 4.191 11.573 -0.9726 -0.6729 -1.4535 25495TIP3 H247385 1.003 4.286 11.523 0.0087 0.5003 -1.3844 25496TIP3 OH247386 9.378 3.983 1.471 0.2798 -0.0454 0.6095 25496TIP3 H147387 9.290 3.954 1.494 -0.1661 1.0027 0.2904 25496TIP3 H247388 9.413 3.912 1.417 -0.6195 -0.1853 0.1911 25497TIP3 OH247389 3.707 8.733 1.482 0.0462 -0.1781 0.4667 25497TIP3 H147390 3.681 8.642 1.496 1.8053 -0.9134 -0.6814 25497TIP3 H247391 3.763 8.730 1.404 -1.4210 2.1893 -0.8124 25498TIP3 OH247392 6.079 0.021 9.602 0.1183 -0.1584 0.0036 25498TIP3 H147393 6.028 0.097 9.574 -1.7153 -1.2097 0.3268 25498TIP3 H247394 6.105 0.040 9.692 0.9436 0.6948 -0.4030 25499TIP3 OH247395 0.376 5.474 5.348 0.2187 0.3557 0.1937 25499TIP3 H147396 0.422 5.401 5.390 -0.6248 0.1995 0.8761 25499TIP3 H247397 0.409 5.552 5.392 -1.0702 0.1593 1.6074 25500TIP3 OH247398 9.961 4.893 5.127 -0.0287 0.3298 0.6176 25500TIP3 H147399 10.052 4.901 5.155 0.0448 -0.1299 0.5161 25500TIP3 H247400 9.944 4.799 5.125 -0.8538 0.4276 1.7559 25501TIP3 OH247401 2.528 11.662 13.615 0.2515 -0.1157 -0.4485 25501TIP3 H147402 2.588 11.734 13.595 0.0718 -0.2792 -1.6750 25501TIP3 H247403 2.584 11.589 13.640 0.5790 -0.2619 -1.5675 25502TIP3 OH247404 3.786 2.726 12.122 0.2650 0.3943 0.0404 25502TIP3 H147405 3.729 2.801 12.105 1.5997 1.2310 -0.9418 25502TIP3 H247406 3.742 2.652 12.080 -1.5880 0.3553 1.8808 25503TIP3 OH247407 0.498 11.344 3.246 0.4300 0.1335 -0.4833 25503TIP3 H147408 0.491 11.374 3.156 0.9692 -1.4760 -1.0988 25503TIP3 H247409 0.576 11.387 3.280 1.7600 -1.2396 -1.6552 25504TIP3 OH247410 3.283 4.581 15.439 -0.4365 0.5237 0.3204 25504TIP3 H147411 3.193 4.581 15.406 -0.6181 1.7925 0.7450 25504TIP3 H247412 3.274 4.571 0.073 -0.0735 -0.2608 0.2765 25505TIP3 OH247413 0.747 0.151 13.083 -0.0788 0.0020 -0.0294 25505TIP3 H147414 0.837 0.174 13.108 0.3508 -0.5917 -0.9826 25505TIP3 H247415 0.742 0.173 12.990 -1.6077 2.0600 0.4885 25506TIP3 OH247416 10.157 8.175 5.243 0.0561 -0.0689 -0.3803 25506TIP3 H147417 10.117 8.247 5.195 -1.8894 -0.9565 -0.2158 25506TIP3 H247418 10.150 8.100 5.184 2.0647 -0.1698 -0.5604 25507TIP3 OH247419 7.223 7.424 12.614 -0.2187 0.2739 0.3173 25507TIP3 H147420 7.211 7.341 12.660 1.3644 0.7228 1.6374 25507TIP3 H247421 7.312 7.452 12.636 0.9577 0.2447 -3.5534 25508TIP3 OH247422 9.716 6.445 5.043 0.7464 -0.1754 -0.3434 25508TIP3 H147423 9.738 6.481 5.129 1.4920 -0.3157 -0.4675 25508TIP3 H247424 9.651 6.377 5.061 1.2101 -0.4902 0.1552 25509TIP3 OH247425 2.230 2.600 2.118 -0.7430 0.1460 0.0184 25509TIP3 H147426 2.205 2.547 2.042 -0.2934 0.2954 -0.2418 25509TIP3 H247427 2.257 2.536 2.184 0.5804 0.0463 -0.5785 25510TIP3 OH247428 10.527 7.832 12.097 -0.0400 -0.1443 0.2961 25510TIP3 H147429 10.551 7.827 12.004 -0.6742 0.8059 0.0707 25510TIP3 H247430 10.521 7.740 12.124 0.0626 -0.4381 -0.6195 25511TIP3 OH247431 2.852 7.955 12.198 0.4083 -0.2819 -0.2478 25511TIP3 H147432 2.787 8.013 12.238 -0.2629 -1.2619 0.1182 25511TIP3 H247433 2.802 7.877 12.172 1.4411 -1.0644 0.0624 25512TIP3 OH247434 0.443 10.155 13.985 -0.1182 0.7235 0.0101 25512TIP3 H147435 0.393 10.080 14.015 -0.6942 -0.0400 -2.5911 25512TIP3 H247436 0.381 10.206 13.932 1.2848 0.8143 -1.6401 25513TIP3 OH247437 3.138 10.285 11.239 -0.2441 -0.4588 0.6969 25513TIP3 H147438 3.211 10.345 11.254 -1.0704 0.4813 1.0951 25513TIP3 H247439 3.147 10.218 11.308 0.5432 -0.6618 0.3992 25514TIP3 OH247440 9.610 6.520 12.401 -0.1627 0.2402 -0.0297 25514TIP3 H147441 9.615 6.604 12.355 0.7544 -0.4670 -1.3138 25514TIP3 H247442 9.680 6.523 12.466 -0.1580 0.4853 -0.0464 25515TIP3 OH247443 4.587 1.756 1.410 0.0475 -0.2785 -0.5471 25515TIP3 H147444 4.619 1.699 1.340 0.2552 -0.9125 0.0612 25515TIP3 H247445 4.646 1.832 1.409 1.2144 -1.1510 0.1681 25516TIP3 OH247446 0.222 7.568 14.967 0.6600 0.2868 0.4419 25516TIP3 H147447 0.163 7.523 14.907 -0.1424 -1.2948 2.3046 25516TIP3 H247448 0.179 7.651 14.987 -0.0764 -0.0943 0.4426 25517TIP3 OH247449 2.632 10.788 5.302 0.5426 -0.4355 -0.1957 25517TIP3 H147450 2.677 10.704 5.309 -1.4507 -1.4738 1.3021 25517TIP3 H247451 2.539 10.765 5.295 -0.2111 1.6280 1.8482 25518TIP3 OH247452 8.641 0.085 0.211 -0.1088 -0.1550 0.0495 25518TIP3 H147453 8.555 0.086 0.170 -0.2314 -1.0702 0.2671 25518TIP3 H247454 8.624 0.104 0.303 -0.2114 -1.4886 0.3124 25519TIP3 OH247455 7.568 4.018 0.657 0.2379 0.1585 0.4281 25519TIP3 H147456 7.579 4.079 0.584 1.2225 -1.0676 -0.5204 25519TIP3 H247457 7.539 3.937 0.615 1.1003 -0.6620 1.3541 25520TIP3 OH247458 2.660 7.411 1.281 0.1060 0.4328 -0.2454 25520TIP3 H147459 2.647 7.502 1.256 -0.7083 0.2685 -0.4679 25520TIP3 H247460 2.615 7.361 1.213 2.8452 -0.2821 -1.6727 25521TIP3 OH247461 6.966 11.084 11.454 -0.0195 -0.2047 -0.0605 25521TIP3 H147462 6.954 11.167 11.500 0.5679 0.1434 -0.5264 25521TIP3 H247463 7.041 11.043 11.498 -1.0304 -1.0546 0.9552 25522TIP3 OH247464 10.179 9.833 0.825 0.6638 -0.0823 -0.3300 25522TIP3 H147465 10.182 9.738 0.838 0.5920 -0.1171 -0.5523 25522TIP3 H247466 10.119 9.865 0.893 -1.4514 -0.5052 -1.8859 25523TIP3 OH247467 11.856 6.699 5.543 -0.0890 0.3508 -0.0592 25523TIP3 H147468 11.827 6.611 5.564 1.9954 -0.5023 -0.5300 25523TIP3 H247469 11.838 6.709 5.449 -0.5498 0.5378 0.0452 25524TIP3 OH247470 10.034 4.417 1.687 0.5120 -0.0717 -0.7305 25524TIP3 H147471 10.121 4.396 1.720 0.8580 1.8394 -0.2863 25524TIP3 H247472 9.990 4.458 1.761 0.1927 1.4271 -1.7114 25525TIP3 OH247473 2.484 1.802 5.995 0.7212 -0.2106 -0.5003 25525TIP3 H147474 2.533 1.754 6.061 0.6611 -1.0517 -1.0488 25525TIP3 H247475 2.543 1.808 5.920 1.0977 1.4581 -0.1198 25526TIP3 OH247476 10.562 1.429 13.779 -0.4489 0.3649 -0.4424 25526TIP3 H147477 10.496 1.466 13.839 -1.5240 0.1963 -1.4748 25526TIP3 H247478 10.554 1.334 13.791 -1.8143 0.2453 -1.9606 25527TIP3 OH247479 6.415 2.876 0.462 -0.1599 -0.4489 0.4919 25527TIP3 H147480 6.416 2.786 0.495 -0.6951 -1.6124 -2.3961 25527TIP3 H247481 6.328 2.908 0.485 0.4312 -0.2041 2.5513 25528TIP3 OH247482 7.105 5.804 14.340 -0.1566 -0.5553 -0.2715 25528TIP3 H147483 7.040 5.799 14.411 1.2056 0.8458 1.1734 25528TIP3 H247484 7.072 5.872 14.282 0.0740 0.3065 0.5746 25529TIP3 OH247485 1.276 1.463 15.338 0.0329 -0.2129 -0.9542 25529TIP3 H147486 1.200 1.481 15.393 0.4512 -0.0987 -0.4039 25529TIP3 H247487 1.256 1.506 15.255 -0.3645 0.0931 -0.7067 25530TIP3 OH247488 1.320 9.269 3.214 0.0479 -0.1683 0.5528 25530TIP3 H147489 1.371 9.197 3.251 0.5441 -0.2328 -0.2386 25530TIP3 H247490 1.363 9.348 3.247 0.0574 -0.2261 0.6813 25531TIP3 OH247491 5.902 8.296 10.727 -0.3630 -0.2611 -0.3606 25531TIP3 H147492 5.911 8.368 10.664 -0.6405 -1.3863 -1.7401 25531TIP3 H247493 5.977 8.305 10.785 -0.3988 1.1407 -0.4973 25532TIP3 OH247494 2.416 2.437 12.302 -0.1669 -0.4761 -0.0738 25532TIP3 H147495 2.327 2.457 12.274 0.7070 0.2133 -2.7131 25532TIP3 H247496 2.407 2.358 12.355 -2.3188 -0.5768 -0.4885 25533TIP3 OH247497 2.378 7.224 3.588 0.0711 -0.8039 0.5626 25533TIP3 H147498 2.352 7.287 3.655 -0.6770 -0.8553 0.3336 25533TIP3 H247499 2.308 7.158 3.590 0.0962 -0.8573 -0.1948 25534TIP3 OH247500 5.189 10.752 12.350 -0.3896 0.1656 -0.2314 25534TIP3 H147501 5.120 10.715 12.405 0.1219 -0.1329 0.2157 25534TIP3 H247502 5.246 10.798 12.411 0.2062 -0.1962 -0.5112 25535TIP3 OH247503 0.791 11.768 1.959 0.4547 0.3083 0.6407 25535TIP3 H147504 0.767 11.819 1.881 -0.2418 -0.8609 0.0722 25535TIP3 H247505 0.867 11.717 1.932 -0.7804 -1.3558 0.1548 25536TIP3 OH247506 8.859 9.674 13.502 -0.0683 -0.8188 0.1489 25536TIP3 H147507 8.813 9.617 13.564 -0.7842 -1.1317 -0.6588 25536TIP3 H247508 8.841 9.636 13.416 -2.3948 1.7847 -0.6724 25537TIP3 OH247509 6.622 1.759 14.799 -0.2516 0.7766 0.2179 25537TIP3 H147510 6.539 1.771 14.752 -0.8393 -0.2069 0.9914 25537TIP3 H247511 6.677 1.832 14.768 -1.4243 1.5017 -0.2268 25538TIP3 OH247512 0.094 2.326 12.990 -0.2731 -0.0147 -0.1477 25538TIP3 H147513 0.064 2.415 13.009 -1.2245 -0.1842 -0.7361 25538TIP3 H247514 0.166 2.311 13.051 2.4258 2.4742 -2.4648 25539TIP3 OH247515 0.315 8.085 12.045 -0.4553 -0.2248 0.2807 25539TIP3 H147516 0.316 8.098 12.140 -1.7783 -0.5509 0.3681 25539TIP3 H247517 0.243 8.140 12.014 0.8158 0.9395 -0.7264 25540TIP3 OH247518 11.926 8.648 1.156 0.4470 -0.2695 -0.3170 25540TIP3 H147519 11.900 8.560 1.182 0.1513 -0.0604 0.1044 25540TIP3 H247520 11.940 8.694 1.239 0.4729 0.1165 -0.5338 25541TIP3 OH247521 4.302 2.670 13.634 -0.2236 -0.3100 0.5976 25541TIP3 H147522 4.251 2.643 13.711 0.5146 -1.3465 0.7512 25541TIP3 H247523 4.237 2.708 13.574 -1.5116 -3.0566 0.0944 25542TIP3 OH247524 10.096 10.459 1.036 -0.2833 0.1487 -0.0636 25542TIP3 H147525 10.025 10.402 1.063 -0.0255 0.3848 1.1788 25542TIP3 H247526 10.089 10.463 0.941 -1.2862 -0.6544 -0.0379 25543TIP3 OH247527 1.625 6.293 0.659 -0.1422 0.1111 0.6875 25543TIP3 H147528 1.589 6.248 0.583 0.5256 -1.0487 1.0273 25543TIP3 H247529 1.551 6.304 0.718 -0.0382 -2.2718 1.3957 25544TIP3 OH247530 5.965 1.533 2.415 -0.0822 -0.0680 0.2233 25544TIP3 H147531 5.884 1.563 2.457 0.1131 -0.3464 0.8158 25544TIP3 H247532 5.938 1.509 2.326 -0.5141 0.4835 0.1981 25545TIP3 OH247533 2.631 2.899 10.966 0.1032 -0.2586 0.0723 25545TIP3 H147534 2.677 2.953 11.029 -0.5974 0.6014 -0.1293 25545TIP3 H247535 2.623 2.813 11.009 0.9858 -0.1301 0.5063 25546TIP3 OH247536 5.425 3.633 11.227 0.4453 0.8272 -0.1849 25546TIP3 H147537 5.480 3.562 11.260 0.7883 1.9955 1.8696 25546TIP3 H247538 5.435 3.628 11.132 2.3675 -0.3481 0.0205 25547TIP3 OH247539 9.236 10.419 11.455 -0.0122 -0.5826 -0.0539 25547TIP3 H147540 9.230 10.368 11.374 0.6783 -0.6227 -0.0851 25547TIP3 H247541 9.315 10.472 11.445 -0.1250 -0.3112 0.4375 25548TIP3 OH247542 0.049 7.082 0.226 -0.9960 -0.5030 -0.4375 25548TIP3 H147543 0.143 7.077 0.247 -0.8087 1.0105 -0.7390 25548TIP3 H247544 0.024 6.993 0.205 -0.1025 -1.3060 1.6328 25549TIP3 OH247545 10.056 10.337 4.036 -0.2339 -0.0508 0.0243 25549TIP3 H147546 9.973 10.377 4.059 -0.3100 0.7355 -1.4487 25549TIP3 H247547 10.083 10.383 3.956 1.3789 -0.6121 0.2062 25550TIP3 OH247548 7.675 2.676 11.854 -0.3785 0.3738 0.0171 25550TIP3 H147549 7.691 2.764 11.819 0.4384 0.6410 1.0360 25550TIP3 H247550 7.760 2.645 11.884 -0.9854 0.0436 1.5042 25551TIP3 OH247551 11.701 10.358 2.184 0.0657 -0.1831 0.3211 25551TIP3 H147552 11.790 10.325 2.169 -0.0551 -0.3851 0.0153 25551TIP3 H247553 11.669 10.377 2.096 0.2849 1.1897 0.5208 25552TIP3 OH247554 5.854 9.359 5.330 -0.1281 -0.3460 -0.1154 25552TIP3 H147555 5.835 9.416 5.404 -0.0198 -0.1546 -0.2331 25552TIP3 H247556 5.942 9.386 5.301 -0.6674 0.4414 -1.1030 25553TIP3 OH247557 9.182 4.692 10.124 0.2884 -0.2130 -0.2525 25553TIP3 H147558 9.253 4.743 10.085 -0.9557 1.5643 -0.3239 25553TIP3 H247559 9.131 4.756 10.174 -0.5117 -1.6854 0.8908 25554TIP3 OH247560 2.777 8.569 0.551 -0.1169 0.0950 -0.1978 25554TIP3 H147561 2.745 8.513 0.480 -0.6241 0.7274 -0.4839 25554TIP3 H247562 2.869 8.584 0.530 -0.3329 0.5143 -0.8937 25555TIP3 OH247563 7.240 0.916 15.240 0.8595 0.1065 0.1461 25555TIP3 H147564 7.160 0.866 15.252 -0.9090 1.7610 -3.2885 25555TIP3 H247565 7.267 0.940 15.329 -2.1253 -0.9851 1.4791 25556TIP3 OH247566 3.475 4.397 13.007 -0.3000 0.1214 -0.3567 25556TIP3 H147567 3.450 4.446 13.085 -0.4563 0.0922 -0.3899 25556TIP3 H247568 3.515 4.463 12.950 -0.5749 0.2237 -0.4311 25557TIP3 OH247569 10.294 11.148 3.038 0.0327 0.2547 0.1234 25557TIP3 H147570 10.224 11.197 2.995 -0.2659 -1.0244 -0.9167 25557TIP3 H247571 10.371 11.163 2.983 0.1647 0.2897 0.3176 25558TIP3 OH247572 6.987 10.676 14.332 0.0566 -0.2050 -0.3548 25558TIP3 H147573 6.902 10.717 14.350 -0.3401 -0.2223 -2.0733 25558TIP3 H247574 6.979 10.640 14.244 1.8911 -0.1077 -0.6090 25559TIP3 OH247575 10.474 9.415 13.339 -0.0163 0.5396 -0.3268 25559TIP3 H147576 10.496 9.322 13.346 -0.3199 0.4356 -0.7316 25559TIP3 H247577 10.436 9.438 13.424 -0.2392 0.2109 -0.3368 25560TIP3 OH247578 0.149 5.048 0.282 0.2658 -0.1653 -0.2022 25560TIP3 H147579 0.235 5.086 0.263 0.2336 0.5810 1.0372 25560TIP3 H247580 0.088 5.122 0.273 -0.4494 -0.9126 -2.1994 25561TIP3 OH247581 6.705 10.242 0.284 0.0653 -0.0478 0.2767 25561TIP3 H147582 6.722 10.262 0.376 1.2660 -2.1927 0.5710 25561TIP3 H247583 6.653 10.162 0.286 2.2675 -1.6029 -0.8848 25562TIP3 OH247584 9.895 2.911 10.112 0.2155 0.4792 0.0449 25562TIP3 H147585 9.868 2.896 10.203 0.7092 0.7928 0.2496 25562TIP3 H247586 9.990 2.922 10.118 0.0753 2.1406 -0.2883 25563TIP3 OH247587 9.043 5.421 3.137 0.2560 -0.7803 -0.2436 25563TIP3 H147588 8.951 5.396 3.126 -0.0361 -0.2116 0.7695 25563TIP3 H247589 9.039 5.512 3.168 1.2117 -0.3102 -1.4427 25564TIP3 OH247590 3.896 10.590 5.279 -0.0846 -0.0689 0.0828 25564TIP3 H147591 3.820 10.587 5.221 1.6906 -1.0449 -2.3529 25564TIP3 H247592 3.919 10.499 5.295 0.2079 0.1991 1.3489 25565TIP3 OH247593 11.895 1.037 14.303 0.1362 -0.1248 0.6223 25565TIP3 H147594 11.823 1.042 14.240 0.6970 1.2972 0.0527 25565TIP3 H247595 11.856 0.995 14.380 -1.1854 0.1905 0.1582 25566TIP3 OH247596 3.386 3.434 1.905 0.4685 0.6300 0.3063 25566TIP3 H147597 3.394 3.338 1.907 0.4126 0.6438 1.4926 25566TIP3 H247598 3.346 3.452 1.820 3.8298 -0.1188 -1.6389 25567TIP3 OH247599 7.673 10.976 2.879 0.0336 0.0332 -0.3705 25567TIP3 H147600 7.631 11.060 2.863 0.1109 -0.1346 -1.5214 25567TIP3 H247601 7.662 10.961 2.973 -0.9232 0.8160 -0.3472 25568TIP3 OH247602 5.240 6.172 0.139 -0.0464 -0.1472 0.2193 25568TIP3 H147603 5.232 6.162 0.234 0.8827 -0.2577 0.2987 25568TIP3 H247604 5.155 6.147 0.105 -0.3161 -0.3432 1.0114 25569TIP3 OH247605 9.636 2.014 11.383 -0.6579 -0.1270 -0.9157 25569TIP3 H147606 9.718 2.021 11.432 -1.1971 0.4812 -0.0606 25569TIP3 H247607 9.631 2.096 11.334 -0.3145 -0.5628 -1.6947 25570TIP3 OH247608 11.502 11.912 14.260 0.6854 0.1882 0.5433 25570TIP3 H147609 11.538 11.983 14.313 -0.2496 0.5498 0.7252 25570TIP3 H247610 11.574 11.884 14.204 1.4469 0.3751 1.4118 25571TIP3 OH247611 3.230 4.752 14.242 -0.3588 -0.0032 0.1505 25571TIP3 H147612 3.201 4.823 14.298 0.1294 -0.1231 0.5644 25571TIP3 H247613 3.326 4.758 14.243 -0.3490 0.2528 -1.0079 25572TIP3 OH247614 0.425 4.935 13.511 -0.0537 0.0561 -0.2290 25572TIP3 H147615 0.396 5.024 13.492 3.9092 1.7746 0.7669 25572TIP3 H247616 0.413 4.925 13.605 1.7904 0.5797 0.0996 25573TIP3 OH247617 4.217 4.698 11.438 -0.3851 -0.0537 -0.0386 25573TIP3 H147618 4.171 4.782 11.441 -2.4369 -0.9868 -1.9156 25573TIP3 H247619 4.283 4.704 11.506 -1.5280 2.4601 0.9792 25574TIP3 OH247620 2.913 2.249 11.295 -0.2890 -0.6083 0.9933 25574TIP3 H147621 2.938 2.169 11.249 -0.8484 -0.2967 0.1140 25574TIP3 H247622 2.968 2.317 11.256 -0.9628 -0.2937 0.5681 25575TIP3 OH247623 11.098 9.372 11.651 -0.2087 0.1650 -0.0928 25575TIP3 H147624 11.057 9.430 11.586 2.4279 2.4269 0.1073 25575TIP3 H247625 11.165 9.324 11.602 -0.9400 -1.2081 0.1951 25576TIP3 OH247626 7.966 10.432 2.733 -0.1685 -0.3513 -0.2434 25576TIP3 H147627 8.013 10.515 2.739 -0.6172 -0.1894 1.5707 25576TIP3 H247628 8.012 10.383 2.665 0.3134 1.2369 -1.1064 25577TIP3 OH247629 10.018 4.970 13.930 0.3637 0.2549 -0.7177 25577TIP3 H147630 10.075 4.920 13.872 -2.0170 -1.8710 -1.3841 25577TIP3 H247631 9.933 4.968 13.887 -0.2376 3.6090 0.0481 25578TIP3 OH247632 0.802 9.199 4.427 0.0707 0.2486 0.1418 25578TIP3 H147633 0.856 9.249 4.488 -0.3288 -0.2664 0.9321 25578TIP3 H247634 0.725 9.253 4.412 1.0380 1.2761 -1.4798 25579TIP3 OH247635 10.310 5.546 12.368 0.4153 -0.1809 -0.1666 25579TIP3 H147636 10.372 5.601 12.319 0.8803 -0.5873 -0.0472 25579TIP3 H247637 10.229 5.596 12.370 0.0409 -0.6178 -2.3136 25580TIP3 OH247638 11.532 10.839 10.862 0.3024 0.1547 -0.0732 25580TIP3 H147639 11.455 10.841 10.806 0.2523 0.4501 0.0071 25580TIP3 H247640 11.524 10.757 10.911 1.1866 -0.9418 -1.6764 25581TIP3 OH247641 4.645 4.770 9.273 -0.5443 -0.2210 -0.1427 25581TIP3 H147642 4.732 4.769 9.312 -0.6703 1.6976 0.3117 25581TIP3 H247643 4.587 4.741 9.343 -0.3378 -0.8572 -0.2357 25582TIP3 OH247644 7.917 7.732 14.466 0.3832 0.4175 -0.0140 25582TIP3 H147645 8.003 7.768 14.491 -0.1545 0.8667 1.2591 25582TIP3 H247646 7.856 7.803 14.484 -0.0527 1.0294 -3.2068 25583TIP3 OH247647 9.971 6.967 3.955 0.0313 0.6075 -0.2693 25583TIP3 H147648 9.994 6.889 3.905 -1.1878 -0.2116 0.4125 25583TIP3 H247649 9.879 6.983 3.936 0.4154 2.3295 -0.9473 25584TIP3 OH247650 2.722 10.104 10.783 -0.4578 -0.0524 -0.6357 25584TIP3 H147651 2.656 10.056 10.732 -0.0532 -0.7772 -0.4860 25584TIP3 H247652 2.806 10.078 10.745 -0.1196 -0.8846 0.5945 25585TIP3 OH247653 5.679 7.361 13.775 0.2985 0.1229 0.0707 25585TIP3 H147654 5.771 7.366 13.800 0.5292 0.7960 -0.8661 25585TIP3 H247655 5.677 7.297 13.704 0.2309 0.9414 -0.6825 25586TIP3 OH247656 7.210 3.760 3.479 -0.4883 -0.5852 0.2745 25586TIP3 H147657 7.177 3.766 3.390 -2.2137 1.4936 0.9483 25586TIP3 H247658 7.146 3.705 3.524 -0.4334 -0.4294 0.5450 25587TIP3 OH247659 9.520 6.143 1.486 0.2778 0.3018 -0.4803 25587TIP3 H147660 9.583 6.077 1.457 0.0699 -0.0502 -0.1333 25587TIP3 H247661 9.461 6.096 1.546 0.2321 0.8408 -0.0960 25588TIP3 OH247662 0.190 11.939 10.480 -0.3229 -0.0707 -0.8573 25588TIP3 H147663 0.110 11.943 10.531 0.1485 2.1852 -0.1890 25588TIP3 H247664 0.161 11.948 10.389 -0.9146 -0.8991 -0.7648 25589TIP3 OH247665 0.106 10.318 14.812 0.5156 0.2363 -0.1374 25589TIP3 H147666 0.105 10.378 14.886 2.3669 1.3050 -0.9115 25589TIP3 H247667 0.169 10.251 14.836 0.5088 0.1339 -0.4051 25590TIP3 OH247668 3.821 7.768 12.215 -0.0608 -0.2448 -0.2503 25590TIP3 H147669 3.865 7.711 12.278 -0.9861 0.3205 0.9585 25590TIP3 H247670 3.728 7.757 12.235 -0.4247 -0.4675 -1.9063 25591TIP3 OH247671 10.651 4.717 10.617 0.5371 -0.9718 -0.0678 25591TIP3 H147672 10.654 4.636 10.667 1.2383 -1.4383 -0.8299 25591TIP3 H247673 10.704 4.699 10.539 1.0372 0.3494 -0.0663 25592TIP3 OH247674 3.408 10.391 15.128 -0.1900 0.3760 -0.1084 25592TIP3 H147675 3.451 10.376 15.212 1.9329 -1.1306 -1.3624 25592TIP3 H247676 3.396 10.304 15.091 0.0948 1.0557 -1.9060 25593TIP3 OH247677 8.246 1.945 1.992 0.3084 -0.7423 0.0201 25593TIP3 H147678 8.273 1.872 1.936 -0.2216 -0.4113 -0.6871 25593TIP3 H247679 8.252 1.911 2.081 -1.0428 -2.0373 -0.3503 25594TIP3 OH247680 4.736 11.020 12.761 0.3686 -0.8286 -0.1724 25594TIP3 H147681 4.704 11.031 12.851 -0.8661 1.4634 -0.8013 25594TIP3 H247682 4.829 11.041 12.766 0.1101 0.2222 0.4455 25595TIP3 OH247683 1.839 10.669 11.313 0.2858 -0.4621 -0.0763 25595TIP3 H147684 1.787 10.696 11.388 1.6976 1.1418 0.3914 25595TIP3 H247685 1.917 10.629 11.351 -0.3974 -2.5816 -0.7584 25596TIP3 OH247686 4.397 8.014 11.364 0.1673 -0.3425 0.3080 25596TIP3 H147687 4.447 8.053 11.436 1.6767 -0.0639 -0.8387 25596TIP3 H247688 4.322 8.073 11.353 -0.0693 -0.3676 1.6009 25597TIP3 OH247689 9.754 7.667 1.400 0.0406 -0.0849 0.2405 25597TIP3 H147690 9.685 7.713 1.354 0.4387 1.8336 1.4681 25597TIP3 H247691 9.751 7.701 1.490 1.4820 -1.1898 0.7559 25598TIP3 OH247692 3.873 11.219 12.223 -0.2554 0.1160 0.0083 25598TIP3 H147693 3.911 11.288 12.276 -1.7796 0.7092 0.3666 25598TIP3 H247694 3.918 11.226 12.139 -0.3244 1.4910 0.0702 25599TIP3 OH247695 7.724 3.617 10.766 -0.2748 0.9193 -0.4557 25599TIP3 H147696 7.665 3.684 10.800 2.2238 2.8155 0.4082 25599TIP3 H247697 7.776 3.661 10.699 -0.7907 -1.1013 -2.3127 25600TIP3 OH247698 9.904 9.341 10.656 -0.0586 -0.4442 0.2302 25600TIP3 H147699 9.875 9.306 10.740 1.7376 -2.3739 0.1327 25600TIP3 H247700 9.962 9.414 10.678 1.5629 -1.8432 0.7895 25601TIP3 OH247701 3.129 2.893 10.669 -0.4672 -0.3573 0.1225 25601TIP3 H147702 3.070 2.823 10.699 -1.1493 -0.0604 -0.4814 25601TIP3 H247703 3.079 2.937 10.600 1.3934 -1.6463 -2.1752 25602TIP3 OH247704 8.381 6.718 14.872 0.3331 -0.5693 -0.4781 25602TIP3 H147705 8.291 6.739 14.898 0.3580 -1.9852 0.8861 25602TIP3 H247706 8.374 6.634 14.826 0.7778 0.0938 -1.7983 25603TIP3 OH247707 7.275 7.618 11.654 -0.5991 -0.4253 0.0451 25603TIP3 H147708 7.299 7.680 11.585 -0.0391 -0.5332 0.1360 25603TIP3 H247709 7.186 7.591 11.633 -0.8248 0.3697 -0.0260 25604TIP3 OH247710 10.021 5.988 5.828 0.3793 -0.0493 0.3972 25604TIP3 H147711 10.091 6.052 5.833 1.0847 -0.8442 1.0458 25604TIP3 H247712 10.006 5.962 5.919 -0.2169 -0.4701 0.1902 25605TIP3 OH247713 9.385 5.266 2.940 -0.0588 0.6367 -0.8862 25605TIP3 H147714 9.446 5.277 2.867 1.2635 -0.6787 -0.0185 25605TIP3 H247715 9.393 5.174 2.965 -0.5954 1.0150 0.8154 25606TIP3 OH247716 1.204 4.777 1.936 -0.2929 0.2907 0.0307 25606TIP3 H147717 1.176 4.736 2.017 -1.1865 -0.0719 -0.4377 25606TIP3 H247718 1.181 4.870 1.947 -0.1145 0.2995 0.3183 25607TIP3 OH247719 0.944 1.990 4.733 -0.1282 -0.5200 -0.4442 25607TIP3 H147720 1.036 2.015 4.725 -0.4100 1.4973 1.5456 25607TIP3 H247721 0.925 2.000 4.827 -2.3420 -0.9950 -0.7922 25608TIP3 OH247722 6.308 4.907 13.473 0.1017 0.1841 -0.0166 25608TIP3 H147723 6.265 4.991 13.458 0.5414 0.6155 1.0498 25608TIP3 H247724 6.391 4.914 13.426 -0.3636 -0.1227 -0.9145 25609TIP3 OH247725 11.012 8.470 14.787 -0.5330 0.7090 0.1457 25609TIP3 H147726 10.996 8.381 14.819 0.7295 -0.2613 -1.7063 25609TIP3 H247727 11.095 8.495 14.827 0.4973 -0.0787 -1.3989 25610TIP3 OH247728 11.473 6.338 0.643 0.1909 0.1972 0.0851 25610TIP3 H147729 11.567 6.349 0.658 0.4472 -0.6936 -0.8030 25610TIP3 H247730 11.456 6.384 0.561 0.3810 -1.8956 -1.1738 25611TIP3 OH247731 6.432 11.888 9.981 0.9959 -0.1733 0.1622 25611TIP3 H147732 6.455 11.950 9.912 1.1021 -1.2774 -0.8070 25611TIP3 H247733 6.379 11.940 10.043 -2.1137 0.0801 -2.4412 25612TIP3 OH247734 3.816 10.829 13.738 -0.5603 0.1262 -0.0236 25612TIP3 H147735 3.826 10.922 13.759 -0.2488 0.4404 -1.4968 25612TIP3 H247736 3.905 10.793 13.746 -0.3438 0.3613 -1.2898 25613TIP3 OH247737 2.464 7.783 4.249 0.3317 -0.0095 0.2932 25613TIP3 H147738 2.477 7.776 4.154 -1.9746 -1.3168 -0.0045 25613TIP3 H247739 2.418 7.702 4.272 0.5821 0.4314 2.4963 25614TIP3 OH247740 6.563 0.675 4.439 0.1952 -0.4434 0.2322 25614TIP3 H147741 6.489 0.732 4.418 0.0085 -0.9565 -0.5056 25614TIP3 H247742 6.553 0.600 4.382 0.8906 -0.8567 0.6407 25615TIP3 OH247743 4.835 1.943 1.151 0.0701 0.1080 0.2892 25615TIP3 H147744 4.926 1.925 1.128 -0.5814 -0.7477 -1.8873 25615TIP3 H247745 4.822 2.036 1.131 0.6615 0.4437 1.4078 25616TIP3 OH247746 2.291 7.685 0.926 0.2579 0.8909 -0.3371 25616TIP3 H147747 2.371 7.738 0.930 0.9936 -0.0646 -1.5089 25616TIP3 H247748 2.222 7.748 0.902 0.7675 1.6239 0.0843 25617TIP3 OH247749 3.710 5.116 11.124 -0.2767 0.2588 -0.3605 25617TIP3 H147750 3.717 5.081 11.213 0.4719 -1.2640 -0.9773 25617TIP3 H247751 3.654 5.193 11.133 -1.4667 -0.7301 1.1757 25618TIP3 OH247752 5.549 0.827 5.347 0.5418 0.0086 0.0566 25618TIP3 H147753 5.485 0.883 5.390 0.5229 0.9418 -1.1332 25618TIP3 H247754 5.632 0.845 5.392 0.0184 -1.1726 1.5731 25619TIP3 OH247755 3.897 9.352 11.863 -0.5029 -0.3033 -0.5735 25619TIP3 H147756 3.951 9.402 11.924 -0.1420 2.3293 -2.8401 25619TIP3 H247757 3.807 9.380 11.882 -0.4956 -0.3175 -0.5182 25620TIP3 OH247758 2.971 11.936 11.537 -0.7213 -0.1606 -0.1009 25620TIP3 H147759 2.959 11.954 11.444 -0.6927 -2.4260 -0.6044 25620TIP3 H247760 3.042 11.994 11.564 -0.9957 0.8132 -1.3730 25621TIP3 OH247761 6.158 7.610 10.162 0.0525 0.5374 -0.3653 25621TIP3 H147762 6.120 7.695 10.137 0.4896 0.9261 0.2723 25621TIP3 H247763 6.229 7.632 10.222 -0.1934 -0.3061 0.2626 25622TIP3 OH247764 6.376 8.612 9.227 -0.1920 -0.1616 -0.0452 25622TIP3 H147765 6.356 8.668 9.302 -0.1428 0.7237 -0.6718 25622TIP3 H247766 6.393 8.673 9.155 0.8355 -0.9618 -0.5156 25623TIP3 OH247767 3.743 11.271 3.472 0.1298 0.0075 -0.4354 25623TIP3 H147768 3.753 11.332 3.400 0.5417 0.7897 0.2630 25623TIP3 H247769 3.827 11.225 3.478 1.7891 3.0113 2.2330 25624TIP3 OH247770 8.653 6.537 5.314 -0.4186 -0.4282 0.3096 25624TIP3 H147771 8.627 6.451 5.279 -0.7610 -0.2708 0.1700 25624TIP3 H247772 8.687 6.584 5.238 3.3144 -1.7125 0.9797 25625TIP3 OH247773 1.526 10.945 11.003 -0.1892 0.8778 0.0367 25625TIP3 H147774 1.526 11.027 11.052 -0.8431 1.7433 -1.3596 25625TIP3 H247775 1.434 10.923 10.991 -0.0318 -0.7385 1.4328 25626TIP3 OH247776 1.424 10.736 6.217 -0.0328 0.3243 -0.0843 25626TIP3 H147777 1.514 10.703 6.226 0.1334 0.6458 -0.5371 25626TIP3 H247778 1.433 10.831 6.219 -0.4778 0.3661 0.8883 25627TIP3 OH247779 3.954 0.550 3.462 0.4398 -0.4079 0.5267 25627TIP3 H147780 4.046 0.579 3.460 -0.2887 2.2441 -2.5264 25627TIP3 H247781 3.917 0.584 3.381 -3.9905 1.0262 2.8426 25628TIP3 OH247782 7.736 5.539 12.756 -0.4714 0.5606 -0.4166 25628TIP3 H147783 7.668 5.472 12.762 1.9071 -1.9078 1.3015 25628TIP3 H247784 7.733 5.584 12.840 1.9336 -1.7573 1.0658 25629TIP3 OH247785 11.562 3.567 9.469 0.1977 -0.4875 -0.3579 25629TIP3 H147786 11.601 3.616 9.541 0.2109 -1.1783 0.1163 25629TIP3 H247787 11.609 3.484 9.468 -0.7565 -1.0492 -0.2461 25630TIP3 OH247788 0.296 5.062 0.839 -0.6134 0.0602 -0.4998 25630TIP3 H147789 0.231 5.131 0.850 -0.4870 0.3102 -1.2295 25630TIP3 H247790 0.378 5.100 0.870 -0.9705 -0.5724 1.2981 25631TIP3 OH247791 11.427 5.973 2.109 0.2320 -0.0458 -0.4669 25631TIP3 H147792 11.406 6.008 2.195 0.9304 -1.3984 0.2913 25631TIP3 H247793 11.392 5.883 2.110 4.6133 -2.0204 0.4580 25632TIP3 OH247794 11.126 0.412 10.781 -0.0216 0.3565 0.1570 25632TIP3 H147795 11.080 0.473 10.723 0.2265 0.4260 0.0337 25632TIP3 H247796 11.071 0.407 10.859 0.8461 2.1196 0.9238 25633TIP3 OH247797 3.202 1.163 12.950 -0.4416 0.6307 0.8425 25633TIP3 H147798 3.227 1.090 13.006 -1.3048 1.0949 1.8490 25633TIP3 H247799 3.218 1.131 12.861 0.7625 -0.1789 1.3252 25634TIP3 OH247800 2.051 11.484 12.580 0.4697 -0.4382 0.2715 25634TIP3 H147801 2.079 11.408 12.529 1.2443 -2.1097 2.9944 25634TIP3 H247802 1.999 11.448 12.651 0.0885 1.6755 1.1521 25635TIP3 OH247803 5.598 0.218 2.261 -0.2909 -0.2171 -0.2789 25635TIP3 H147804 5.680 0.168 2.259 -1.6335 -2.5159 -0.5742 25635TIP3 H247805 5.627 0.309 2.259 2.2490 -0.9422 -1.1411 25636TIP3 OH247806 10.230 10.135 3.419 0.3738 -0.3492 -0.1723 25636TIP3 H147807 10.144 10.147 3.378 0.4478 0.6786 -0.0550 25636TIP3 H247808 10.219 10.059 3.476 -0.1403 -0.9024 -0.9999 25637TIP3 OH247809 5.573 5.658 10.749 0.4525 -0.0563 0.2620 25637TIP3 H147810 5.551 5.567 10.727 0.8623 -0.1462 0.2214 25637TIP3 H247811 5.490 5.705 10.741 -0.0598 -0.6852 1.6759 25638TIP3 OH247812 8.023 10.169 5.107 -0.0930 -0.0763 0.9168 25638TIP3 H147813 8.045 10.173 5.200 -3.3002 -2.1886 1.9401 25638TIP3 H247814 7.994 10.078 5.093 -1.6996 0.7214 -1.6144 25639TIP3 OH247815 11.514 0.418 13.752 -0.5966 -0.4789 0.5093 25639TIP3 H147816 11.572 0.389 13.823 -1.6106 1.8937 2.4736 25639TIP3 H247817 11.427 0.421 13.792 -1.1787 1.1144 -0.7824 25640TIP3 OH247818 1.012 4.762 4.889 0.5829 0.3782 0.9522 25640TIP3 H147819 1.094 4.759 4.840 0.9987 -0.5965 1.6730 25640TIP3 H247820 0.978 4.851 4.874 0.7993 0.2008 -0.8851 25641TIP3 OH247821 5.303 10.311 1.776 -0.0154 -0.2496 0.3631 25641TIP3 H147822 5.299 10.247 1.848 1.1157 0.3658 0.9985 25641TIP3 H247823 5.393 10.305 1.744 -0.3506 -0.0926 -0.6368 25642TIP3 OH247824 7.000 11.191 10.293 0.3945 0.1169 -0.0524 25642TIP3 H147825 7.063 11.232 10.353 1.0214 0.6419 -1.0459 25642TIP3 H247826 6.984 11.104 10.331 -0.2490 0.9149 1.5816 25643TIP3 OH247827 6.421 0.717 3.940 0.6786 -0.3216 -0.0583 25643TIP3 H147828 6.440 0.641 3.885 -0.2451 -0.0013 -0.8573 25643TIP3 H247829 6.325 0.725 3.938 0.6488 -0.0671 1.2929 25644TIP3 OH247830 6.042 4.097 12.724 -0.7818 -0.5301 0.3773 25644TIP3 H147831 5.974 4.097 12.792 -1.5121 -0.3214 -0.3341 25644TIP3 H247832 5.993 4.102 12.642 0.0890 -0.7718 -0.1685 25645TIP3 OH247833 1.257 2.369 5.756 -0.4035 0.4672 -0.1631 25645TIP3 H147834 1.263 2.359 5.851 1.2392 -0.4878 -0.3285 25645TIP3 H247835 1.245 2.279 5.724 -5.1182 1.0492 -0.7149 25646TIP3 OH247836 0.620 8.692 11.610 0.0166 -0.6290 0.1197 25646TIP3 H147837 0.713 8.671 11.604 0.1056 -0.3992 0.6377 25646TIP3 H247838 0.593 8.657 11.695 -0.9943 -3.0223 -1.0813 25647TIP3 OH247839 0.841 4.295 3.520 -0.1194 -0.5120 -0.2563 25647TIP3 H147840 0.923 4.291 3.470 -0.1518 1.3480 -0.5116 25647TIP3 H247841 0.810 4.204 3.521 1.6103 -1.1538 -0.6995 25648TIP3 OH247842 2.960 1.725 0.435 0.7738 0.0168 0.2042 25648TIP3 H147843 3.024 1.744 0.503 -0.5546 -0.4686 1.6406 25648TIP3 H247844 2.893 1.673 0.478 -0.1701 -0.2398 -1.4637 25649TIP3 OH247845 10.928 9.836 10.684 -0.2554 0.4221 0.0843 25649TIP3 H147846 10.947 9.920 10.726 -0.8025 0.4623 0.2580 25649TIP3 H247847 10.848 9.806 10.726 0.6617 -0.8633 1.0155 25650TIP3 OH247848 9.177 7.994 14.523 0.0914 0.3393 0.2121 25650TIP3 H147849 9.208 8.069 14.471 -0.8283 -1.1378 -2.6872 25650TIP3 H247850 9.168 8.029 14.612 -0.0622 3.6031 -0.9372 25651TIP3 OH247851 4.777 6.425 5.952 0.9258 -0.0673 -0.4772 25651TIP3 H147852 4.733 6.499 5.994 0.8648 -0.1654 -0.3669 25651TIP3 H247853 4.708 6.360 5.938 0.8765 0.0993 -1.0471 25652TIP3 OH247854 0.923 0.819 14.216 0.1510 -0.1549 -0.2826 25652TIP3 H147855 0.991 0.797 14.280 -1.8455 -2.7378 1.1721 25652TIP3 H247856 0.933 0.913 14.202 2.3009 0.0452 1.8910 25653TIP3 OH247857 1.582 11.443 10.684 -0.1951 0.1596 0.4171 25653TIP3 H147858 1.546 11.435 10.596 0.7094 -3.9997 0.2506 25653TIP3 H247859 1.673 11.467 10.671 -0.1093 -0.2682 0.2328 25654TIP3 OH247860 10.623 4.007 4.889 0.1227 0.6537 -0.2370 25654TIP3 H147861 10.709 4.040 4.864 0.6245 -0.9656 -0.8346 25654TIP3 H247862 10.634 3.976 4.979 0.8588 -1.5464 -1.0020 25655TIP3 OH247863 0.373 2.839 0.417 0.2875 -0.3447 0.4613 25655TIP3 H147864 0.328 2.852 0.500 -0.4247 -1.0851 0.2066 25655TIP3 H247865 0.389 2.927 0.384 1.7378 0.0023 1.9720 25656TIP3 OH247866 2.515 9.768 12.372 0.1754 0.3020 0.1264 25656TIP3 H147867 2.469 9.744 12.452 -0.5251 -0.4343 -0.4768 25656TIP3 H247868 2.496 9.697 12.311 1.7867 0.1818 -0.2824 25657TIP3 OH247869 5.805 8.675 11.253 0.0358 0.0064 0.2150 25657TIP3 H147870 5.802 8.702 11.345 1.7814 -0.4546 0.4371 25657TIP3 H247871 5.716 8.645 11.234 -0.5241 0.7208 1.5507 25658TIP3 OH247872 11.757 1.554 10.655 -0.5944 0.0287 0.0967 25658TIP3 H147873 11.764 1.493 10.582 -0.1110 1.0145 -0.7029 25658TIP3 H247874 11.741 1.639 10.614 2.5779 1.1639 0.8881 25659TIP3 OH247875 1.476 2.739 14.342 0.0357 -0.3142 0.0703 25659TIP3 H147876 1.413 2.789 14.394 -2.2055 -2.0575 -0.7981 25659TIP3 H247877 1.544 2.713 14.404 -0.3175 1.2267 1.1532 25660TIP3 OH247878 7.519 2.137 0.102 0.0943 -0.1179 0.1437 25660TIP3 H147879 7.559 2.149 0.188 0.3740 -2.2705 0.3648 25660TIP3 H247880 7.593 2.133 0.041 -0.0974 1.2488 -0.2235 25661TIP3 OH247881 9.247 3.054 4.468 -0.2505 -0.5355 0.5266 25661TIP3 H147882 9.192 3.119 4.512 1.2514 2.8529 -2.0944 25661TIP3 H247883 9.230 3.068 4.374 4.8306 0.8623 -0.5140 25662TIP3 OH247884 6.818 9.925 2.639 0.1251 -0.2833 0.4280 25662TIP3 H147885 6.768 9.857 2.684 -0.8632 -0.3880 -0.7783 25662TIP3 H247886 6.844 9.986 2.709 -2.3215 0.1834 1.0359 25663TIP3 OH247887 9.501 11.086 13.850 0.4038 -0.2270 -0.2490 25663TIP3 H147888 9.559 11.159 13.873 -0.8578 0.5449 0.5914 25663TIP3 H247889 9.464 11.110 13.765 2.0590 -1.2191 -1.3066 25664TIP3 OH247890 3.434 5.024 11.363 -0.3482 0.1898 -0.0937 25664TIP3 H147891 3.481 4.983 11.436 0.7675 0.5973 -0.5610 25664TIP3 H247892 3.409 5.111 11.396 0.1797 0.3842 -0.1937 25665TIP3 OH247893 9.428 12.094 13.328 0.2456 0.1734 -1.0679 25665TIP3 H147894 9.383 0.044 13.370 -0.2911 -0.2899 -0.8133 25665TIP3 H247895 9.398 12.097 13.237 -0.6986 -0.4146 -0.7947 25666TIP3 OH247896 9.167 0.356 12.350 -0.6908 -0.7083 0.0014 25666TIP3 H147897 9.232 0.346 12.420 -0.1454 -1.0942 -0.5480 25666TIP3 H247898 9.115 0.276 12.355 -0.2289 -1.0381 -0.4609 25667TIP3 OH247899 11.737 3.225 10.082 0.1317 0.0127 0.0311 25667TIP3 H147900 11.792 3.186 10.014 0.9234 -1.0361 1.2228 25667TIP3 H247901 11.792 3.225 10.160 -0.5070 1.8359 0.5418 25668TIP3 OH247902 3.474 2.445 10.078 0.1532 -0.1193 -0.3618 25668TIP3 H147903 3.536 2.385 10.120 2.7215 0.8273 -2.5024 25668TIP3 H247904 3.461 2.410 9.990 1.0044 1.8732 -1.3563 25669TIP3 OH247905 9.865 10.169 4.599 0.0197 -0.0862 -0.0828 25669TIP3 H147906 9.785 10.146 4.551 1.2878 -2.5481 -1.2088 25669TIP3 H247907 9.862 10.117 4.678 0.1241 0.4822 0.3030 25670TIP3 OH247908 8.398 7.826 11.440 0.0749 -0.3736 -0.1845 25670TIP3 H147909 8.462 7.896 11.425 -1.7168 1.3916 -0.0487 25670TIP3 H247910 8.451 7.751 11.466 2.0220 1.4495 1.5904 25671TIP3 OH247911 0.019 1.465 5.047 -0.7301 -0.0583 -0.5109 25671TIP3 H147912 12.075 1.454 4.980 -0.9356 -3.1280 0.0709 25671TIP3 H247913 0.102 1.461 5.000 -0.8930 0.5416 -0.8605 25672TIP3 OH247914 9.385 1.005 14.319 -0.7232 -0.0770 0.2084 25672TIP3 H147915 9.402 0.976 14.409 -1.7701 -0.0964 0.4123 25672TIP3 H247916 9.315 1.070 14.328 -2.6878 -1.9487 -0.8232 25673TIP3 OH247917 6.925 4.686 12.179 -0.2625 -0.3504 0.1596 25673TIP3 H147918 6.911 4.747 12.251 -0.0743 -0.8804 0.6504 25673TIP3 H247919 6.884 4.729 12.103 -0.3521 0.2648 0.5479 25674TIP3 OH247920 4.410 8.158 6.397 -0.2330 0.1047 -0.4928 25674TIP3 H147921 4.452 8.119 6.474 0.8727 -0.1132 -1.1928 25674TIP3 H247922 4.478 8.159 6.330 -1.7524 -1.8023 -2.2065 25675TIP3 OH247923 3.324 0.014 10.982 0.2870 0.1881 0.0043 25675TIP3 H147924 3.352 12.046 10.987 -2.1685 -0.8974 -2.7866 25675TIP3 H247925 3.369 0.048 10.904 -1.4064 0.2504 -0.9826 25676TIP3 OH247926 0.857 5.644 2.304 -0.7836 0.4733 -0.2365 25676TIP3 H147927 0.852 5.592 2.383 0.7309 0.6279 0.0035 25676TIP3 H247928 0.897 5.727 2.332 -1.2683 0.9727 -0.9673 25677TIP3 OH247929 12.041 8.813 14.512 -0.2530 -0.4011 0.2362 25677TIP3 H147930 11.998 8.818 14.426 -0.3917 0.5726 0.3492 25677TIP3 H247931 12.065 8.721 14.522 0.3194 -0.4105 -1.1116 25678TIP3 OH247932 5.845 0.107 11.789 0.1071 0.2566 0.2637 25678TIP3 H147933 5.853 0.038 11.855 1.4447 -0.2744 -0.4278 25678TIP3 H247934 5.750 0.115 11.775 -0.1508 -0.2868 1.5261 25679TIP3 OH247935 3.465 6.638 13.224 0.2658 -0.5394 -0.0069 25679TIP3 H147936 3.528 6.585 13.175 2.2369 1.4342 0.2516 25679TIP3 H247937 3.516 6.678 13.294 -1.5005 0.3797 0.8430 25680TIP3 OH247938 7.176 11.426 0.202 -0.2118 -0.0155 -0.1276 25680TIP3 H147939 7.194 11.333 0.212 0.7891 0.0745 -0.9170 25680TIP3 H247940 7.244 11.470 0.253 -0.1023 0.2930 -0.5348 25681TIP3 OH247941 10.126 9.016 6.619 -0.5375 0.1728 -0.2480 25681TIP3 H147942 10.212 9.000 6.658 -0.0024 1.2395 -0.9499 25681TIP3 H247943 10.129 9.107 6.590 -1.1286 -0.4054 -2.2616 25682TIP3 OH247944 6.371 4.483 10.796 -0.3346 -0.1260 -0.6178 25682TIP3 H147945 6.465 4.495 10.799 -0.3020 -0.5331 0.8429 25682TIP3 H247946 6.359 4.392 10.768 -0.2481 -0.3773 0.1276 25683TIP3 OH247947 6.126 0.729 12.181 -0.9539 0.3866 0.7929 25683TIP3 H147948 6.211 0.758 12.215 -0.1970 2.2047 -2.2120 25683TIP3 H247949 6.134 0.634 12.174 1.2239 0.5523 -0.1180 25684TIP3 OH247950 8.573 6.611 0.569 -0.1101 0.2181 0.0233 25684TIP3 H147951 8.606 6.647 0.487 -0.9267 -1.1475 -0.9323 25684TIP3 H247952 8.650 6.610 0.627 0.2117 2.3071 -0.2676 25685TIP3 OH247953 5.320 5.782 12.713 -0.1053 0.3178 0.3172 25685TIP3 H147954 5.342 5.873 12.693 2.2361 -0.3871 -0.5766 25685TIP3 H247955 5.391 5.753 12.771 -0.0381 -1.3431 -0.5645 25686TIP3 OH247956 3.224 11.217 13.913 -0.1228 -0.2328 -0.1986 25686TIP3 H147957 3.157 11.149 13.916 -1.3167 0.7321 -2.5842 25686TIP3 H247958 3.298 11.180 13.962 -0.2631 -3.7676 -2.3211 25687TIP3 OH247959 5.680 4.852 1.162 0.1638 -0.3354 -0.0256 25687TIP3 H147960 5.619 4.786 1.197 -1.3396 1.1671 0.2869 25687TIP3 H247961 5.708 4.901 1.239 0.0269 0.3989 -0.4430 25688TIP3 OH247962 7.413 10.767 3.448 -0.1151 -0.2098 0.1271 25688TIP3 H147963 7.341 10.816 3.409 -1.3270 -0.6654 1.7093 25688TIP3 H247964 7.472 10.750 3.375 -2.8203 -2.0092 -1.8340 25689TIP3 OH247965 10.130 2.003 2.031 0.7676 -0.2159 0.6931 25689TIP3 H147966 10.149 1.933 2.094 -1.3861 -1.2488 0.3061 25689TIP3 H247967 10.122 1.958 1.947 1.0660 0.7636 0.1330 25690TIP3 OH247968 10.450 11.295 11.578 0.3844 -0.0813 -0.2820 25690TIP3 H147969 10.373 11.314 11.633 0.3988 3.0161 -1.1158 25690TIP3 H247970 10.413 11.255 11.499 -0.5045 1.6805 -0.8224 25691TIP3 OH247971 10.731 1.379 3.217 0.4791 -0.1568 0.7816 25691TIP3 H147972 10.663 1.353 3.280 -0.5209 -0.3753 -0.3386 25691TIP3 H247973 10.746 1.472 3.234 -1.3511 0.3317 -0.0337 25692TIP3 OH247974 2.770 8.347 12.572 0.3210 0.0378 0.0300 25692TIP3 H147975 2.800 8.317 12.658 -1.6219 0.6508 0.9629 25692TIP3 H247976 2.676 8.330 12.572 -0.0188 1.6865 -1.2820 25693TIP3 OH247977 4.123 11.116 15.432 -0.2803 -0.0911 0.5421 25693TIP3 H147978 4.176 11.169 15.372 -0.4271 -0.9952 -0.3980 25693TIP3 H247979 4.180 11.104 0.048 0.1949 0.4529 0.2833 25694TIP3 OH247980 10.429 9.348 14.611 -0.4113 -0.2727 0.1625 25694TIP3 H147981 10.487 9.351 14.687 -1.9720 -0.1766 1.4012 25694TIP3 H247982 10.486 9.323 14.538 1.3921 0.8990 1.0874 25695TIP3 OH247983 1.785 4.031 4.287 0.9050 0.1113 -0.4382 25695TIP3 H147984 1.770 4.120 4.319 0.8504 -0.1044 0.1294 25695TIP3 H247985 1.786 3.976 4.365 0.1706 -0.4997 -0.8517 25696TIP3 OH247986 5.361 3.056 10.804 0.2167 -0.1041 -0.3355 25696TIP3 H147987 5.435 3.050 10.866 0.1618 -1.9254 -0.3857 25696TIP3 H247988 5.348 2.966 10.775 -3.7470 -0.3942 1.6861 25697TIP3 OH247989 8.940 7.546 12.119 -0.5349 0.0869 -0.3793 25697TIP3 H147990 8.894 7.630 12.111 -2.2722 -0.8156 -0.3408 25697TIP3 H247991 8.873 7.484 12.147 0.7964 -1.2543 -0.0149 25698TIP3 OH247992 0.098 10.350 2.919 0.4201 0.2982 -0.3422 25698TIP3 H147993 0.066 10.381 3.003 -1.0697 -2.2771 0.1166 25698TIP3 H247994 0.167 10.287 2.940 0.6775 0.3005 -1.1101 25699TIP3 OH247995 10.931 8.367 2.441 -0.5158 -0.0080 0.6114 25699TIP3 H147996 10.916 8.432 2.510 -2.8086 0.5916 -0.3713 25699TIP3 H247997 11.023 8.380 2.416 -0.3754 1.5328 1.7453 25700TIP3 OH247998 7.380 0.167 12.716 0.6640 -0.1279 -0.3478 25700TIP3 H147999 7.416 0.131 12.798 2.1073 1.5168 -0.2018 25700TIP3 H248000 7.456 0.201 12.669 -0.2920 0.0776 -1.8262 25701TIP3 OH248001 8.835 4.330 13.523 0.7028 -0.5892 -0.1621 25701TIP3 H148002 8.807 4.369 13.440 1.1667 -0.4452 -0.2522 25701TIP3 H248003 8.753 4.314 13.570 0.5505 1.3973 0.2974 25702TIP3 OH248004 0.746 6.289 12.040 0.5370 -0.1521 -0.1143 25702TIP3 H148005 0.668 6.315 11.992 -0.3512 -0.2114 1.2366 25702TIP3 H248006 0.725 6.202 12.074 1.0769 -0.0546 0.4868 25703TIP3 OH248007 5.583 11.062 0.668 -0.4877 -0.4309 0.1337 25703TIP3 H148008 5.590 11.086 0.576 -1.2298 -0.1837 0.1336 25703TIP3 H248009 5.536 11.136 0.708 -0.2958 -0.6031 0.6810 25704TIP3 OH248010 11.313 7.810 10.877 -0.0476 0.0436 -0.2301 25704TIP3 H148011 11.398 7.843 10.850 0.1424 -0.2435 0.0082 25704TIP3 H248012 11.251 7.877 10.847 0.3809 0.9407 0.7738 25705TIP3 OH248013 9.665 0.428 5.152 0.0407 -0.6295 -0.4854 25705TIP3 H148014 9.626 0.398 5.070 -0.1593 -1.7992 0.0229 25705TIP3 H248015 9.756 0.447 5.129 0.0933 -1.3367 -0.9063 25706TIP3 OH248016 7.922 2.697 15.288 0.4204 -0.0901 0.2533 25706TIP3 H148017 7.970 2.684 15.370 2.5601 -0.6310 -0.9989 25706TIP3 H248018 7.940 2.787 15.263 0.7776 -0.2802 -0.1997 25707TIP3 OH248019 10.879 1.831 15.016 0.1101 0.1310 -0.0838 25707TIP3 H148020 10.924 1.898 14.964 0.8038 -0.1812 0.1184 25707TIP3 H248021 10.939 1.756 15.017 -0.6341 -0.4864 -0.2639 25708TIP3 OH248022 3.144 0.571 15.066 -0.3761 0.7687 0.4501 25708TIP3 H148023 3.166 0.478 15.067 0.0872 0.8746 0.5822 25708TIP3 H248024 3.133 0.592 14.973 -1.1030 0.4442 0.4608 25709TIP3 OH248025 9.289 0.044 9.028 -0.0798 -0.7677 -0.1635 25709TIP3 H148026 9.281 12.081 9.067 -0.5684 -0.9165 -0.5965 25709TIP3 H248027 9.321 0.028 8.939 0.7058 -0.4472 0.0493 25710TIP3 OH248028 8.786 0.832 4.470 0.2077 -0.1087 0.4767 25710TIP3 H148029 8.698 0.794 4.466 0.2833 -0.2200 -0.2980 25710TIP3 H248030 8.828 0.786 4.543 0.1258 -1.1544 -0.1096 25711TIP3 OH248031 10.139 2.500 4.267 0.0515 0.9499 0.4461 25711TIP3 H148032 10.109 2.412 4.292 0.1738 -0.0472 -2.5004 25711TIP3 H248033 10.098 2.516 4.182 2.3656 2.4662 -0.4948 25712TIP3 OH248034 4.644 9.198 12.218 0.2615 0.4671 -0.2314 25712TIP3 H148035 4.565 9.210 12.271 1.4040 -1.2983 2.0741 25712TIP3 H248036 4.612 9.166 12.134 -1.5116 -0.8040 0.8505 25713TIP3 OH248037 9.703 0.550 2.471 -0.7790 0.4350 0.6745 25713TIP3 H148038 9.790 0.513 2.452 -1.0012 1.0336 -1.9192 25713TIP3 H248039 9.642 0.492 2.424 -1.7282 0.4976 1.7946 25714TIP3 OH248040 6.193 7.173 14.012 0.3851 1.0135 -0.3473 25714TIP3 H148041 6.210 7.098 14.070 0.4577 0.0594 -1.5488 25714TIP3 H248042 6.101 7.163 13.987 0.4687 1.1564 -0.7250 25715TIP3 OH248043 7.996 11.183 0.742 -0.6421 -0.1775 -0.3326 25715TIP3 H148044 8.003 11.176 0.838 -0.1257 -1.5741 -0.4521 25715TIP3 H248045 7.933 11.255 0.728 0.7370 1.3745 1.0154 25716TIP3 OH248046 9.986 6.899 10.140 0.4611 -0.1919 -0.4107 25716TIP3 H148047 9.981 6.805 10.124 2.0632 -0.4705 0.4933 25716TIP3 H248048 10.054 6.908 10.206 0.7482 1.6680 -0.9113 25717TIP3 OH248049 10.258 11.373 10.452 0.3001 0.3010 -0.1844 25717TIP3 H148050 10.285 11.449 10.503 1.3365 0.1895 -0.5426 25717TIP3 H248051 10.180 11.339 10.498 1.0542 0.3387 1.1732 25718TIP3 OH248052 3.104 10.393 11.658 -0.6332 -0.9289 -0.0459 25718TIP3 H148053 3.041 10.325 11.632 -0.7336 -0.9420 0.2242 25718TIP3 H248054 3.183 10.344 11.680 -0.6850 -0.9545 0.0860 25719TIP3 OH248055 4.537 10.229 1.099 -0.2197 -0.1514 0.1307 25719TIP3 H148056 4.602 10.196 1.161 1.1497 0.9865 -0.6164 25719TIP3 H248057 4.565 10.319 1.082 -2.7030 0.7863 0.6499 25720TIP3 OH248058 9.420 11.137 13.128 -0.0109 -0.1124 -0.0409 25720TIP3 H148059 9.479 11.208 13.151 -1.6219 1.5311 -0.7256 25720TIP3 H248060 9.361 11.129 13.203 -0.9383 0.5188 -0.6800 25721TIP3 OH248061 2.319 6.189 0.609 -0.3647 -0.1896 0.5229 25721TIP3 H148062 2.246 6.134 0.638 -0.9852 0.8296 0.9636 25721TIP3 H248063 2.282 6.240 0.536 -0.4413 1.1045 1.4367 25722TIP3 OH248064 9.336 11.133 13.390 0.1643 -0.2164 -0.2807 25722TIP3 H148065 9.247 11.156 13.361 0.0376 2.8895 2.1253 25722TIP3 H248066 9.326 11.109 13.482 1.4256 -3.5493 -0.8758 25723TIP3 OH248067 4.238 3.485 1.356 0.2045 0.3961 -0.2978 25723TIP3 H148068 4.239 3.401 1.310 -0.3571 -0.2892 0.8999 25723TIP3 H248069 4.244 3.462 1.449 1.1226 1.7314 0.0084 25724TIP3 OH248070 10.501 4.576 6.006 0.3625 -0.1243 -0.1094 25724TIP3 H148071 10.570 4.638 5.983 0.2716 0.0685 0.1304 25724TIP3 H248072 10.446 4.571 5.927 2.0191 -2.2010 -1.2419 25725TIP3 OH248073 6.012 5.119 12.337 0.6857 -0.1160 -0.2945 25725TIP3 H148074 6.029 5.078 12.252 1.1119 1.3734 -0.9626 25725TIP3 H248075 5.983 5.047 12.393 -0.8993 -0.9293 -2.0465 25726TIP3 OH248076 2.183 6.750 11.188 0.1190 0.9816 -0.5056 25726TIP3 H148077 2.191 6.676 11.128 1.0590 0.8825 -0.2859 25726TIP3 H248078 2.239 6.818 11.150 0.3000 1.1053 -0.0332 25727TIP3 OH248079 11.209 4.512 12.468 0.1010 0.7699 -0.0365 25727TIP3 H148080 11.137 4.561 12.509 -0.7445 0.9798 -1.6852 25727TIP3 H248081 11.215 4.548 12.380 0.1071 -1.4359 -0.9873 25728TIP3 OH248082 7.069 2.909 4.412 -0.3603 0.0727 0.1440 25728TIP3 H148083 7.115 2.879 4.491 -0.9880 -2.7836 -0.4436 25728TIP3 H248084 7.077 3.004 4.414 2.4441 -0.0845 1.9174 25729TIP3 OH248085 7.813 3.017 14.054 0.2722 -0.2434 0.6044 25729TIP3 H148086 7.893 3.060 14.082 1.2162 -0.3838 -1.6828 25729TIP3 H248087 7.757 3.089 14.022 0.2221 -0.3116 0.5377 25730TIP3 OH248088 1.941 8.375 10.972 0.1625 -0.9196 0.3468 25730TIP3 H148089 2.023 8.399 11.015 0.2087 -2.2654 1.0633 25730TIP3 H248090 1.968 8.329 10.893 0.0743 0.5336 -0.5591 25731TIP3 OH248091 2.477 3.216 13.639 -0.5572 -0.0700 -0.1741 25731TIP3 H148092 2.500 3.292 13.584 -1.5535 -0.6913 -1.5035 25731TIP3 H248093 2.382 3.220 13.646 -0.6389 -1.3161 -0.4407 25732TIP3 OH248094 2.649 7.545 15.305 0.6341 0.0024 0.4389 25732TIP3 H148095 2.629 7.590 15.387 0.5137 0.3142 0.2406 25732TIP3 H248096 2.712 7.477 15.329 -2.8302 -3.1270 1.6917 25733TIP3 OH248097 11.990 0.145 1.997 0.0806 0.1745 -0.1547 25733TIP3 H148098 11.947 0.066 1.965 -0.0762 0.5904 -0.9826 25733TIP3 H248099 12.068 0.153 1.943 0.7366 -0.0695 0.7330 25734TIP3 OH248100 11.591 7.801 0.981 -0.1319 0.0382 -0.1148 25734TIP3 H148101 11.604 7.859 1.056 1.5977 1.2641 -1.2801 25734TIP3 H248102 11.545 7.855 0.916 1.0494 -0.0123 -1.0295 25735TIP3 OH248103 10.854 7.153 5.816 0.4674 0.2121 0.3333 25735TIP3 H148104 10.846 7.248 5.804 -1.2391 -0.0860 -1.3414 25735TIP3 H248105 10.822 7.137 5.904 -0.4826 1.0775 0.1575 25736TIP3 OH248106 10.177 10.787 1.160 -0.6433 0.4667 0.6189 25736TIP3 H148107 10.214 10.875 1.164 -0.7280 0.5056 0.5545 25736TIP3 H248108 10.111 10.792 1.090 2.6348 -0.8413 -2.9332 25737TIP3 OH248109 3.904 6.883 0.385 -0.1708 0.5490 -0.2392 25737TIP3 H148110 3.847 6.954 0.415 0.1423 0.3952 0.7525 25737TIP3 H248111 3.876 6.867 0.295 -1.6111 0.5829 0.1690 25738TIP3 OH248112 5.395 6.542 5.206 0.1340 0.3971 -0.5542 25738TIP3 H148113 5.409 6.483 5.132 0.0282 0.5583 -0.7037 25738TIP3 H248114 5.307 6.522 5.237 -0.0052 0.6557 -0.7717 25739TIP3 OH248115 8.657 5.003 1.262 0.4169 -0.1007 0.0409 25739TIP3 H148116 8.669 4.956 1.345 -0.4924 0.2066 0.3588 25739TIP3 H248117 8.661 5.095 1.287 1.6693 0.0180 -0.5044 25740TIP3 OH248118 5.967 4.132 14.150 -0.3010 -0.2258 0.1321 25740TIP3 H148119 5.879 4.117 14.114 -0.4886 -1.0510 0.8890 25740TIP3 H248120 6.025 4.088 14.088 -0.4045 0.4003 -0.4214 25741TIP3 OH248121 9.526 7.355 10.767 -0.4119 -0.2846 0.0296 25741TIP3 H148122 9.570 7.328 10.687 -0.3303 -0.5602 0.1657 25741TIP3 H248123 9.512 7.273 10.816 0.3759 -0.0241 0.7128 25742TIP3 OH248124 3.217 9.191 5.802 0.0025 0.2993 0.2108 25742TIP3 H148125 3.184 9.139 5.875 0.2156 0.8872 0.7403 25742TIP3 H248126 3.239 9.276 5.841 2.4665 -0.1511 -0.0285 25743TIP3 OH248127 5.389 2.582 1.696 0.3509 0.0698 0.3355 25743TIP3 H148128 5.318 2.580 1.760 -0.1455 0.2356 -0.2031 25743TIP3 H248129 5.356 2.533 1.621 -0.5056 2.8479 -1.2252 25744TIP3 OH248130 2.306 3.461 3.853 0.4259 -0.3381 0.9172 25744TIP3 H148131 2.392 3.434 3.884 0.3027 -1.2965 0.4657 25744TIP3 H248132 2.309 3.448 3.758 -0.4951 -1.2590 0.9862 25745TIP3 OH248133 8.506 8.636 2.678 -0.0941 -0.3714 -0.2506 25745TIP3 H148134 8.502 8.578 2.602 -2.2091 0.0122 -0.4784 25745TIP3 H248135 8.459 8.715 2.652 -0.4162 -0.0209 1.2635 25746TIP3 OH248136 3.216 2.158 5.429 -0.0593 0.1827 -0.9963 25746TIP3 H148137 3.310 2.175 5.431 -0.2413 1.2546 -0.8909 25746TIP3 H248138 3.181 2.209 5.502 -0.7715 0.1150 -1.2883 25747TIP3 OH248139 3.791 9.352 6.004 0.2318 -0.2655 -0.5828 25747TIP3 H148140 3.814 9.329 6.093 -1.6930 -0.9437 -0.1983 25747TIP3 H248141 3.850 9.423 5.981 0.3438 0.3663 1.4711 25748TIP3 OH248142 10.725 4.937 15.450 -0.2111 -0.8239 0.2122 25748TIP3 H148143 10.656 4.926 15.384 -0.4332 1.6043 -0.0494 25748TIP3 H248144 10.682 4.983 0.062 1.2016 1.3424 -0.2243 25749TIP3 OH248145 0.339 4.994 9.665 0.0522 0.2633 -0.0517 25749TIP3 H148146 0.345 5.086 9.641 1.4297 0.2606 0.1870 25749TIP3 H248147 0.311 4.995 9.756 -0.1192 0.4461 -0.1062 25750TIP3 OH248148 2.238 12.079 0.271 -0.1776 0.5973 -0.3713 25750TIP3 H148149 2.166 12.094 0.210 0.3228 0.5976 -0.9688 25750TIP3 H248150 2.316 12.112 0.226 0.1089 1.1886 0.5247 25751TIP3 OH248151 4.073 9.125 14.341 0.1805 -0.0557 -0.0026 25751TIP3 H148152 4.020 9.072 14.280 1.9423 -2.4524 0.4019 25751TIP3 H248153 4.156 9.136 14.295 1.4613 -1.7073 1.7538 25752TIP3 OH248154 10.094 3.651 12.459 -0.5315 0.1256 0.1103 25752TIP3 H148155 10.102 3.730 12.406 -0.2399 0.3932 0.5490 25752TIP3 H248156 10.087 3.682 12.549 -0.0331 -0.3608 0.3250 25753TIP3 OH248157 4.982 2.958 4.232 0.6601 -1.2569 0.1783 25753TIP3 H148158 4.939 2.894 4.289 -1.1132 -0.6164 -0.3870 25753TIP3 H248159 4.910 3.001 4.186 1.8345 0.7851 0.1530 25754TIP3 OH248160 9.232 1.416 14.270 -0.3189 0.0696 0.1533 25754TIP3 H148161 9.293 1.475 14.314 0.8805 -0.4143 -0.8018 25754TIP3 H248162 9.169 1.473 14.228 -1.4571 0.5552 2.3674 25755TIP3 OH248163 8.984 9.989 3.403 -0.1894 0.4443 0.3481 25755TIP3 H148164 9.005 10.033 3.486 0.3098 -0.4053 0.6840 25755TIP3 H248165 8.888 9.986 3.402 -0.2053 0.5862 0.8338 25756TIP3 OH248166 2.068 7.411 12.084 -0.0976 -0.1416 0.2186 25756TIP3 H148167 2.002 7.341 12.081 -1.6826 1.2778 0.6166 25756TIP3 H248168 2.080 7.437 11.992 -1.7761 1.0628 0.3007 25757TIP3 OH248169 10.191 2.833 12.425 0.5446 -0.1317 0.2052 25757TIP3 H148170 10.096 2.839 12.411 0.5531 -0.9445 -0.3063 25757TIP3 H248171 10.222 2.784 12.348 1.6627 1.8914 -0.6839 25758TIP3 OH248172 6.430 0.527 3.745 -0.5339 0.8001 0.0947 25758TIP3 H148173 6.372 0.459 3.711 0.4666 0.8124 -1.8036 25758TIP3 H248174 6.441 0.588 3.671 0.8427 1.4756 0.8109 25759TIP3 OH248175 4.288 7.180 12.861 -0.1691 0.1960 0.5148 25759TIP3 H148176 4.249 7.157 12.945 -2.2562 -1.6640 -0.8699 25759TIP3 H248177 4.230 7.248 12.826 0.4822 0.6964 0.3818 25760TIP3 OH248178 8.514 5.416 4.000 -0.2796 0.0727 0.9785 25760TIP3 H148179 8.559 5.394 4.082 -1.5726 1.9069 2.2507 25760TIP3 H248180 8.541 5.505 3.980 1.5886 -0.9670 -1.7838 25761TIP3 OH248181 3.519 1.187 2.784 -0.2000 -0.1786 -0.3917 25761TIP3 H148182 3.599 1.233 2.760 0.0380 -0.5876 -0.4084 25761TIP3 H248183 3.547 1.096 2.797 -1.2175 -1.0642 -3.6443 25762TIP3 OH248184 5.700 2.933 0.355 -0.4523 0.0537 -0.1310 25762TIP3 H148185 5.740 2.862 0.305 -1.7975 -0.7052 -0.1700 25762TIP3 H248186 5.662 2.891 0.432 -2.3166 0.5052 -0.7563 25763TIP3 OH248187 7.019 9.010 2.327 0.0091 -0.2671 -0.0294 25763TIP3 H148188 6.932 8.973 2.341 0.6243 -1.6121 0.4420 25763TIP3 H248189 7.003 9.100 2.299 -1.5234 -0.4729 0.1073 25764TIP3 OH248190 0.219 3.656 12.898 0.3676 0.0447 -0.0810 25764TIP3 H148191 0.232 3.703 12.816 -0.3698 -0.9598 -0.8056 25764TIP3 H248192 0.136 3.610 12.887 0.3215 -0.2301 1.1751 25765TIP3 OH248193 9.346 6.736 1.001 -0.5107 -0.1947 -0.4394 25765TIP3 H148194 9.380 6.815 1.041 -0.7801 -0.7020 0.8385 25765TIP3 H248195 9.252 6.738 1.019 -0.2999 -1.5637 1.0259 25766TIP3 OH248196 2.165 2.762 13.354 -0.0342 0.1147 0.4385 25766TIP3 H148197 2.220 2.832 13.389 0.4536 -0.0782 0.0877 25766TIP3 H248198 2.224 2.687 13.349 -0.9318 -0.7626 2.2340 25767TIP3 OH248199 4.770 3.110 5.261 -0.0075 0.3676 -0.0836 25767TIP3 H148200 4.714 3.067 5.325 -1.4432 2.1129 -0.0902 25767TIP3 H248201 4.848 3.136 5.311 0.4876 -1.3827 0.1074 25768TIP3 OH248202 2.830 10.927 12.035 -0.0178 -0.1532 0.3068 25768TIP3 H148203 2.828 11.018 12.064 0.2890 0.7222 -2.1658 25768TIP3 H248204 2.920 10.899 12.050 -0.0868 -0.0303 0.9873 25769TIP3 OH248205 4.612 8.843 11.680 -0.1455 -0.0158 -0.4298 25769TIP3 H148206 4.574 8.883 11.602 0.4246 -0.3201 -0.8662 25769TIP3 H248207 4.576 8.754 11.681 -0.2660 0.0334 -0.2583 25770TIP3 OH248208 7.704 2.085 0.783 0.0849 0.3576 0.4797 25770TIP3 H148209 7.651 2.037 0.719 -0.8002 2.8161 -0.7356 25770TIP3 H248210 7.772 2.022 0.810 -0.8014 -1.4386 -1.2427 25771TIP3 OH248211 0.825 2.729 6.076 0.6119 -0.1550 1.1448 25771TIP3 H148212 0.765 2.786 6.123 0.0178 0.8709 -0.7354 25771TIP3 H248213 0.779 2.645 6.071 -0.2992 0.3589 0.5300 25772TIP3 OH248214 10.079 0.183 3.127 -0.3587 0.9035 -0.1461 25772TIP3 H148215 10.163 0.221 3.104 0.1120 -0.7781 -1.4308 25772TIP3 H248216 10.015 0.229 3.073 0.2952 -0.5621 -2.2925 25773TIP3 OH248217 10.584 5.591 1.130 0.2636 -0.3023 -0.0428 25773TIP3 H148218 10.565 5.685 1.137 -1.3341 -0.6677 1.1611 25773TIP3 H248219 10.566 5.557 1.218 1.9645 -1.5775 -0.1350 25774TIP3 OH248220 9.187 4.821 13.355 -0.1885 -0.6128 0.6380 25774TIP3 H148221 9.254 4.887 13.338 0.7757 -1.2474 1.8060 25774TIP3 H248222 9.104 4.869 13.352 0.1325 -0.0677 -2.3120 25775TIP3 OH248223 2.563 11.049 6.470 0.2460 0.2402 0.2745 25775TIP3 H148224 2.603 10.982 6.525 1.4722 -0.5434 -1.4812 25775TIP3 H248225 2.627 11.121 6.469 -1.2443 1.7247 2.4977 25776TIP3 OH248226 7.456 8.111 10.361 0.6533 -0.1263 0.1472 25776TIP3 H148227 7.373 8.065 10.366 -0.3471 1.4168 -1.1334 25776TIP3 H248228 7.448 8.182 10.424 1.5113 -0.6953 0.9156 25777TIP3 OH248229 10.279 11.082 13.881 -0.4948 0.4101 -0.4259 25777TIP3 H148230 10.355 11.111 13.932 -1.8988 1.1364 1.3336 25777TIP3 H248231 10.308 11.000 13.839 0.4905 -0.6847 2.1992 25778TIP3 OH248232 4.151 0.203 15.066 1.2862 -0.5092 0.1196 25778TIP3 H148233 4.178 0.152 14.989 -0.4354 -0.5159 -0.5311 25778TIP3 H248234 4.085 0.264 15.032 -0.2409 -1.1777 1.7441 25779TIP3 OH248235 0.874 10.944 3.696 -0.0140 0.1486 0.1836 25779TIP3 H148236 0.830 10.880 3.641 0.3559 1.0797 -1.2834 25779TIP3 H248237 0.966 10.938 3.671 -0.0687 1.7388 -0.5864 25780TIP3 OH248238 1.509 5.166 12.737 0.3837 0.0315 0.4250 25780TIP3 H148239 1.461 5.243 12.768 -0.2726 0.8960 -2.4771 25780TIP3 H248240 1.494 5.164 12.643 3.0791 -1.8095 -0.0780 25781TIP3 OH248241 2.600 7.688 11.162 0.5046 0.5497 0.2249 25781TIP3 H148242 2.572 7.739 11.238 -0.9483 -1.9006 1.4737 25781TIP3 H248243 2.696 7.689 11.167 0.4860 2.0449 0.9049 25782TIP3 OH248244 8.740 11.093 10.810 0.0796 0.2426 -0.5269 25782TIP3 H148245 8.804 11.112 10.878 -0.7772 -0.0448 0.3728 25782TIP3 H248246 8.707 11.179 10.784 1.2895 0.4586 -1.4978 25783TIP3 OH248247 6.940 10.703 1.259 -0.4631 0.2585 0.8664 25783TIP3 H148248 6.965 10.642 1.329 -1.4738 0.4415 1.3947 25783TIP3 H248249 7.015 10.702 1.200 -1.1585 -2.9511 -0.1528 25784TIP3 OH248250 9.224 1.811 3.105 -0.0598 -0.1022 -0.4880 25784TIP3 H148251 9.129 1.810 3.102 -0.0407 -0.5321 -0.9969 25784TIP3 H248252 9.246 1.894 3.149 -0.6648 -0.0571 -0.2639 25785TIP3 OH248253 3.929 2.752 5.342 0.2028 -0.1172 -0.6980 25785TIP3 H148254 3.902 2.842 5.358 1.2429 0.3998 -1.6726 25785TIP3 H248255 3.958 2.720 5.427 2.0039 1.2690 -0.7215 25786TIP3 OH248256 1.387 10.839 0.841 1.2135 0.2388 -0.3749 25786TIP3 H148257 1.327 10.855 0.768 0.5494 -1.6454 -0.2789 25786TIP3 H248258 1.440 10.919 0.845 -0.0116 1.1800 -1.6679 25787TIP3 OH248259 6.457 2.294 13.065 0.4103 0.3223 -0.4565 25787TIP3 H148260 6.433 2.383 13.040 -0.3100 0.8817 2.0120 25787TIP3 H248261 6.383 2.240 13.036 -1.3137 1.2263 1.9946 25788TIP3 OH248262 6.936 9.087 0.838 0.5511 0.5220 0.5414 25788TIP3 H148263 7.016 9.136 0.818 0.5555 0.1082 -0.4978 25788TIP3 H248264 6.868 9.154 0.841 0.7774 0.7566 0.4939 25789TIP3 OH248265 6.846 11.447 12.464 -0.0240 0.3270 -0.5352 25789TIP3 H148266 6.796 11.451 12.546 1.6457 0.6214 0.5205 25789TIP3 H248267 6.836 11.535 12.426 0.7528 0.8191 0.3552 25790TIP3 OH248268 1.550 11.161 11.593 0.4323 -0.1891 0.1076 25790TIP3 H148269 1.482 11.225 11.569 -0.8851 -1.2918 0.7519 25790TIP3 H248270 1.539 11.148 11.687 1.1422 -0.8490 0.1078 25791TIP3 OH248271 0.266 2.892 11.923 -0.9625 -0.1667 0.5423 25791TIP3 H148272 0.211 2.868 11.998 -1.7010 0.5249 0.2435 25791TIP3 H248273 0.214 2.867 11.847 -0.1338 -1.0415 0.2502 25792TIP3 OH248274 3.250 7.433 0.054 -0.0466 0.1114 -0.2104 25792TIP3 H148275 3.190 7.434 15.440 -1.3841 2.9011 0.7590 25792TIP3 H248276 3.242 7.345 0.089 -1.5741 -0.4085 -1.6934 25793TIP3 OH248277 0.394 6.583 12.998 -0.5352 -0.0507 -0.4537 25793TIP3 H148278 0.353 6.524 13.060 -1.7277 1.6750 0.4898 25793TIP3 H248279 0.488 6.568 13.008 -0.6148 0.7709 2.4690 25794TIP3 OH248280 5.903 1.516 11.681 -0.0746 -0.6265 -0.4745 25794TIP3 H148281 5.979 1.529 11.624 -0.5672 -0.8741 -1.2121 25794TIP3 H248282 5.932 1.545 11.768 -0.7116 4.6426 -1.6406 25795TIP3 OH248283 10.798 2.999 4.723 0.1677 -0.0208 0.0237 25795TIP3 H148284 10.716 2.960 4.753 0.4977 -1.0703 -0.3772 25795TIP3 H248285 10.796 3.089 4.756 -0.5082 -0.4480 1.1895 25796TIP3 OH248286 11.996 6.990 11.125 0.3539 -0.2215 0.6142 25796TIP3 H148287 11.914 6.941 11.129 0.3507 -0.1902 0.9384 25796TIP3 H248288 12.054 6.945 11.186 1.0167 -1.0417 -0.5916 25797TIP3 OH248289 1.799 10.134 14.414 -0.1284 0.6737 -0.3087 25797TIP3 H148290 1.833 10.046 14.398 -1.3047 0.1397 0.0364 25797TIP3 H248291 1.777 10.135 14.507 -2.0573 0.5993 -0.7165 25798TIP3 OH248292 4.745 4.732 10.851 0.2264 0.1360 -0.0689 25798TIP3 H148293 4.726 4.821 10.883 -0.3995 0.3928 -1.1090 25798TIP3 H248294 4.690 4.675 10.905 0.8302 0.3435 0.7860 25799TIP3 OH248295 8.065 4.408 1.803 0.0582 -0.2326 -0.0743 25799TIP3 H148296 7.997 4.468 1.772 0.4009 0.4889 0.5446 25799TIP3 H248297 8.083 4.352 1.728 -0.5564 0.1738 -0.5355 25800TIP3 OH248298 1.278 7.898 0.253 0.0238 -0.6554 -0.2780 25800TIP3 H148299 1.272 7.953 0.175 -0.1667 -1.9277 -1.1903 25800TIP3 H248300 1.346 7.835 0.232 0.4747 -0.5681 0.8882 25801TIP3 OH248301 7.121 6.003 12.219 0.4064 0.0979 -0.3637 25801TIP3 H148302 7.123 5.925 12.273 1.0607 -0.7856 -1.6173 25801TIP3 H248303 7.195 6.055 12.250 -1.0419 1.1132 1.6583 25802TIP3 OH248304 0.662 9.502 0.596 0.5108 0.8020 0.3437 25802TIP3 H148305 0.616 9.506 0.513 0.3332 -0.3050 0.3764 25802TIP3 H248306 0.687 9.410 0.606 1.7549 1.1665 0.8553 25803TIP3 OH248307 0.329 7.450 2.937 -0.2298 0.7185 -0.3407 25803TIP3 H148308 0.266 7.378 2.942 0.7922 -0.3790 -2.2167 25803TIP3 H248309 0.372 7.450 3.023 -1.7410 0.5560 0.4593 25804TIP3 OH248310 3.988 1.080 1.653 0.3317 -0.1333 -0.1415 25804TIP3 H148311 3.958 1.019 1.586 -0.1538 -0.8935 0.7468 25804TIP3 H248312 4.029 1.025 1.720 -1.6639 0.2783 1.5295 25805TIP3 OH248313 9.187 3.355 0.864 -0.3316 -0.6310 -0.7232 25805TIP3 H148314 9.256 3.350 0.799 0.1270 -0.3707 -0.2648 25805TIP3 H248315 9.178 3.266 0.897 0.0407 -0.5974 -0.5261 25806TIP3 OH248316 0.900 2.548 1.831 -0.0023 0.3592 -0.0955 25806TIP3 H148317 0.931 2.481 1.769 -2.8569 -1.6308 0.3887 25806TIP3 H248318 0.831 2.594 1.783 0.0223 1.0567 0.5291 25807TIP3 OH248319 4.928 9.488 0.092 -0.3468 -0.2201 0.2026 25807TIP3 H148320 4.929 9.473 0.187 2.0834 -0.0542 0.2658 25807TIP3 H248321 4.882 9.571 0.081 -2.5927 -1.2872 1.0010 25808TIP3 OH248322 7.414 9.330 2.428 -0.1944 -0.2058 0.8633 25808TIP3 H148323 7.336 9.316 2.481 -0.9540 -2.6900 -0.7581 25808TIP3 H248324 7.471 9.256 2.448 0.1419 -0.3888 -0.6472 25809TIP3 OH248325 8.323 10.484 13.893 -0.0636 0.4797 -0.2616 25809TIP3 H148326 8.399 10.430 13.872 0.3038 0.5253 0.9122 25809TIP3 H248327 8.300 10.525 13.809 0.5992 -0.2789 -0.8384 25810TIP3 OH248328 7.766 5.478 10.760 0.3279 0.2631 -0.0725 25810TIP3 H148329 7.796 5.563 10.729 1.1945 -0.3322 -0.9403 25810TIP3 H248330 7.680 5.466 10.718 -0.5988 1.4158 1.3996 25811TIP3 OH248331 7.174 0.739 14.035 -0.1282 0.2550 0.2080 25811TIP3 H148332 7.244 0.803 14.047 1.2393 -0.9005 -1.1353 25811TIP3 H248333 7.119 0.776 13.966 1.9528 -0.9015 -2.2631 25812TIP3 OH248334 10.610 12.100 4.531 0.2613 -0.0865 -0.5993 25812TIP3 H148335 10.622 0.039 4.460 0.4476 0.5758 0.0056 25812TIP3 H248336 10.619 0.028 4.611 -0.8398 -0.6472 -0.0830 25813TIP3 OH248337 6.808 4.842 2.908 0.3475 0.2568 -0.6326 25813TIP3 H148338 6.815 4.804 2.820 -0.1267 -0.2351 -0.4623 25813TIP3 H248339 6.792 4.935 2.893 1.0699 0.3211 -1.0592 25814TIP3 OH248340 7.698 1.971 12.252 -0.1243 0.1750 0.4449 25814TIP3 H148341 7.675 1.907 12.184 1.4816 -0.8069 0.7686 25814TIP3 H248342 7.656 2.052 12.223 0.6378 -0.1503 -1.8429 25815TIP3 OH248343 2.841 5.369 12.609 -0.5917 0.0685 -0.2651 25815TIP3 H148344 2.895 5.433 12.561 1.1755 0.3847 1.9827 25815TIP3 H248345 2.800 5.317 12.540 0.0001 1.9099 -2.1458 25816TIP3 OH248346 4.434 7.104 3.602 -0.1504 0.2554 0.5849 25816TIP3 H148347 4.513 7.145 3.569 -0.2961 -0.6881 -1.0805 25816TIP3 H248348 4.443 7.011 3.579 -1.6143 0.0802 0.5631 25817TIP3 OH248349 10.912 11.445 4.979 -0.0380 -0.5638 -0.0032 25817TIP3 H148350 10.869 11.529 4.991 -0.3246 -0.5150 -1.1786 25817TIP3 H248351 11.004 11.468 4.961 0.3563 -0.6324 1.7950 25818TIP3 OH248352 10.119 3.105 4.762 0.1391 0.0862 -0.2703 25818TIP3 H148353 10.114 3.199 4.743 -0.3595 0.0770 -0.1773 25818TIP3 H248354 10.110 3.063 4.676 2.7801 0.1678 -0.6805 25819TIP3 OH248355 5.022 0.614 4.247 -0.3466 -0.4284 0.2407 25819TIP3 H148356 4.931 0.601 4.273 -1.4257 1.2140 -2.3075 25819TIP3 H248357 5.044 0.702 4.279 -1.0630 0.8206 -2.4296 25820TIP3 OH248358 2.500 5.915 14.402 -0.3761 -0.1511 -0.3065 25820TIP3 H148359 2.526 5.887 14.490 -0.8044 0.7833 0.1270 25820TIP3 H248360 2.521 5.839 14.346 1.3692 -0.1993 0.3337 25821TIP3 OH248361 4.878 10.781 2.690 -0.0961 -0.8813 0.0611 25821TIP3 H148362 4.849 10.713 2.628 0.6092 -0.7032 -0.4791 25821TIP3 H248363 4.904 10.733 2.768 0.0316 -1.2080 -0.1775 25822TIP3 OH248364 1.917 6.891 14.075 -0.0510 -0.2502 -0.0917 25822TIP3 H148365 1.883 6.924 14.159 -1.4125 -1.7538 -0.0006 25822TIP3 H248366 2.008 6.868 14.093 -0.0362 0.3925 0.7030 25823TIP3 OH248367 3.539 12.062 12.233 -0.0700 0.0451 -0.4868 25823TIP3 H148368 3.482 12.067 12.156 -0.1145 -0.3000 -0.4789 25823TIP3 H248369 3.618 12.018 12.202 0.3807 0.9169 -0.6029 25824TIP3 OH248370 6.495 2.539 15.206 0.1879 -0.2000 0.2116 25824TIP3 H148371 6.548 2.539 15.126 -1.9259 -1.4712 -1.3272 25824TIP3 H248372 6.443 2.619 15.200 -0.8452 -0.8764 -0.4054 25825TIP3 OH248373 11.601 7.620 11.328 -0.2402 -0.1542 0.1035 25825TIP3 H148374 11.523 7.566 11.330 -0.1577 -0.3372 -0.9277 25825TIP3 H248375 11.578 7.693 11.269 0.7583 -0.8828 -1.2532 25826TIP3 OH248376 3.236 0.260 14.599 0.1870 0.4600 -0.4536 25826TIP3 H148377 3.236 0.220 14.512 -2.4748 0.7686 -0.6848 25826TIP3 H248378 3.260 0.189 14.658 0.0886 -0.2695 -1.2676 25827TIP3 OH248379 9.665 2.025 10.022 -0.2340 -0.4267 -0.1175 25827TIP3 H148380 9.633 2.016 10.112 -0.4471 -3.4006 -0.3827 25827TIP3 H248381 9.586 2.023 9.969 -0.0737 0.7685 -0.4081 25828TIP3 OH248382 2.317 0.161 2.094 -0.3573 0.1800 -0.5607 25828TIP3 H148383 2.295 0.172 2.187 -1.4943 -0.6720 -0.7055 25828TIP3 H248384 2.357 0.244 2.069 -0.5753 0.6396 0.5457 25829TIP3 OH248385 11.821 0.743 9.581 -0.0875 -0.0690 0.1115 25829TIP3 H148386 11.820 0.648 9.572 1.2422 -0.0252 -0.7175 25829TIP3 H248387 11.764 0.775 9.511 0.7591 -0.2122 -0.6648 25830TIP3 OH248388 1.849 10.620 1.480 -0.4167 -0.5563 0.0974 25830TIP3 H148389 1.894 10.564 1.542 1.0257 0.1980 -0.2361 25830TIP3 H248390 1.891 10.705 1.489 -1.8812 0.2275 -0.1299 25831TIP3 OH248391 4.047 11.915 10.036 -0.4212 0.1693 0.6493 25831TIP3 H148392 4.139 11.906 10.060 -0.5386 0.6829 1.2975 25831TIP3 H248393 4.014 11.988 10.088 -1.8094 -1.4851 2.2508 25832TIP3 OH248394 6.082 5.504 3.769 0.1378 -0.7615 -0.9577 25832TIP3 H148395 6.079 5.509 3.865 -3.0370 2.3278 -1.0113 25832TIP3 H248396 6.129 5.583 3.743 0.7897 -1.4755 -2.0117 25833TIP3 OH248397 0.952 4.675 11.928 -0.0957 0.0223 0.1683 25833TIP3 H148398 0.917 4.613 11.992 -0.8899 1.9108 1.6585 25833TIP3 H248399 0.875 4.705 11.879 0.1750 0.3528 -0.0632 25834TIP3 OH248400 10.004 1.859 13.860 -0.5424 -0.0253 0.0979 25834TIP3 H148401 9.937 1.795 13.834 0.9543 -1.5479 -0.1990 25834TIP3 H248402 9.969 1.943 13.831 -0.9134 -1.1248 -3.0206 25835TIP3 OH248403 4.113 2.986 2.024 -0.0437 -0.5621 -0.2127 25835TIP3 H148404 4.165 2.926 2.078 -0.6405 1.8382 3.4252 25835TIP3 H248405 4.031 2.996 2.072 -0.4174 2.1780 -1.2553 25836TIP3 OH248406 2.720 1.003 5.063 -0.8167 -0.2390 -0.7039 25836TIP3 H148407 2.696 0.958 5.144 -0.2050 -1.2112 -1.0455 25836TIP3 H248408 2.713 0.935 4.995 1.1667 -0.1380 -1.0772 25837TIP3 OH248409 9.425 5.806 12.911 0.2997 0.2907 0.0169 25837TIP3 H148410 9.357 5.740 12.929 -1.0480 1.9280 1.3163 25837TIP3 H248411 9.460 5.828 12.998 1.0457 0.9430 -0.4449 25838TIP3 OH248412 9.554 9.494 1.657 -0.1149 -0.1949 0.4126 25838TIP3 H148413 9.614 9.428 1.693 -1.2828 -1.8941 -0.6405 25838TIP3 H248414 9.467 9.459 1.676 -0.7584 0.8537 -0.5599 25839TIP3 OH248415 3.518 4.315 5.593 0.2187 0.1032 0.2553 25839TIP3 H148416 3.610 4.313 5.620 0.5700 -0.3157 -0.9323 25839TIP3 H248417 3.513 4.388 5.532 0.2033 -1.0246 -1.1401 25840TIP3 OH248418 1.279 1.605 4.198 0.9786 0.5886 0.1987 25840TIP3 H148419 1.261 1.664 4.271 1.0577 0.9525 -0.0729 25840TIP3 H248420 1.369 1.624 4.174 0.6271 1.2226 -0.6703 25841TIP3 OH248421 7.511 2.776 0.952 0.0577 0.1375 0.4541 25841TIP3 H148422 7.556 2.833 1.015 -2.0865 2.6953 -0.1484 25841TIP3 H248423 7.420 2.774 0.983 -0.8620 0.7556 -1.9843 25842TIP3 OH248424 6.973 5.768 10.646 -0.3403 -0.2419 -0.5465 25842TIP3 H148425 6.924 5.768 10.564 -1.1060 1.6825 -0.1422 25842TIP3 H248426 7.009 5.856 10.653 0.4672 -0.6376 0.7636 25843TIP3 OH248427 6.317 4.283 11.299 -0.5740 0.4691 -0.0817 25843TIP3 H148428 6.355 4.209 11.346 1.5074 1.0737 -0.6842 25843TIP3 H248429 6.276 4.336 11.367 -1.1699 -0.6797 0.4927 25844TIP3 OH248430 0.221 0.826 10.539 -0.2310 -0.0035 0.1527 25844TIP3 H148431 0.150 0.769 10.508 -0.3597 1.5739 -2.7920 25844TIP3 H248432 0.255 0.782 10.617 -0.7463 -3.7304 -1.5202 25845TIP3 OH248433 10.077 9.512 9.934 -0.1366 -0.2744 0.5479 25845TIP3 H148434 10.041 9.465 9.859 0.4421 0.6894 -0.3620 25845TIP3 H248435 10.016 9.584 9.948 -0.5263 -0.7451 1.3577 25846TIP3 OH248436 0.362 5.146 6.610 0.2509 -0.7790 -0.4419 25846TIP3 H148437 0.330 5.056 6.624 -1.7978 0.2573 2.9152 25846TIP3 H248438 0.350 5.161 6.516 -1.1126 -3.4020 -0.7994 25847TIP3 OH248439 0.818 6.391 4.669 0.2688 0.2482 -0.0443 25847TIP3 H148440 0.898 6.443 4.670 -0.0801 0.9311 -2.4510 25847TIP3 H248441 0.773 6.415 4.751 2.5443 -0.3236 1.4665 25848TIP3 OH248442 1.946 0.474 13.666 -0.7260 0.5578 0.3063 25848TIP3 H148443 2.034 0.507 13.686 -1.1128 0.9506 1.4045 25848TIP3 H248444 1.892 0.553 13.658 -1.0341 0.3061 -0.1386 25849TIP3 OH248445 1.844 7.982 11.201 0.1882 -0.4503 -0.4353 25849TIP3 H148446 1.902 7.910 11.176 1.6844 0.6791 -0.3706 25849TIP3 H248447 1.815 8.020 11.118 1.9259 0.7831 -0.5371 25850TIP3 OH248448 5.654 0.899 13.196 0.5041 -0.1770 0.4435 25850TIP3 H148449 5.610 0.975 13.160 -0.6093 -0.7650 0.5247 25850TIP3 H248450 5.594 0.864 13.262 0.8377 -1.3175 0.1774 25851TIP3 OH248451 5.844 11.933 4.435 0.3726 -0.0925 -0.2880 25851TIP3 H148452 5.857 12.020 4.472 -0.8118 -0.0128 -0.0010 25851TIP3 H248453 5.799 11.949 4.352 2.0265 -0.3329 -1.2725 25852TIP3 OH248454 2.901 9.991 12.271 -0.3230 -0.7985 1.2923 25852TIP3 H148455 2.896 9.965 12.363 0.8680 0.0125 1.6121 25852TIP3 H248456 2.988 10.030 12.262 -0.8916 0.2640 0.1149 25853TIP3 OH248457 9.287 9.315 0.169 -0.8003 -0.4647 0.1668 25853TIP3 H148458 9.333 9.399 0.162 -0.9018 -0.5091 -1.3513 25853TIP3 H248459 9.276 9.286 0.079 1.0033 -3.0865 0.6532 25854TIP3 OH248460 0.116 4.416 2.569 0.0867 -0.1467 -0.6871 25854TIP3 H148461 0.184 4.434 2.504 1.8320 -1.2604 0.7639 25854TIP3 H248462 0.160 4.422 2.653 -1.8519 0.0383 0.3830 25855TIP3 OH248463 9.420 8.079 0.573 -0.4887 0.3332 0.0941 25855TIP3 H148464 9.513 8.084 0.551 0.1486 -1.2552 2.1861 25855TIP3 H248465 9.413 8.121 0.659 -1.5297 -0.3818 0.3842 25856TIP3 OH248466 1.900 3.189 10.565 0.2787 -0.0230 0.0434 25856TIP3 H148467 1.932 3.155 10.648 -0.4841 -0.3195 0.2289 25856TIP3 H248468 1.974 3.182 10.505 -0.0525 -2.8435 -0.1633 25857TIP3 OH248469 6.190 9.652 0.940 0.6321 -0.0114 -0.5391 25857TIP3 H148470 6.149 9.641 1.026 1.2968 1.7117 0.0227 25857TIP3 H248471 6.283 9.657 0.957 0.8041 0.0265 -1.4122 25858TIP3 OH248472 7.536 9.049 3.960 -0.0542 0.0899 -0.0820 25858TIP3 H148473 7.614 9.066 3.906 -0.3353 0.2071 -0.4606 25858TIP3 H248474 7.479 8.996 3.903 0.2632 -1.0493 0.6303 25859TIP3 OH248475 0.234 5.849 0.036 0.4092 -0.0738 -0.0844 25859TIP3 H148476 0.207 5.761 0.009 2.8923 -0.4727 -1.5871 25859TIP3 H248477 0.327 5.839 0.057 0.0025 1.5386 3.0445 25860TIP3 OH248478 11.514 10.062 13.615 -0.5804 -0.4391 0.1332 25860TIP3 H148479 11.494 10.108 13.533 -1.6196 1.2035 1.2264 25860TIP3 H248480 11.566 9.986 13.589 1.5435 1.5218 -1.7800 25861TIP3 OH248481 4.919 3.990 0.863 -0.5441 0.0334 0.2822 25861TIP3 H148482 4.994 4.039 0.829 -1.4009 0.6308 -0.8000 25861TIP3 H248483 4.958 3.912 0.903 0.6782 0.5210 0.0971 25862TIP3 OH248484 12.088 0.379 2.829 -0.3502 0.4220 0.3889 25862TIP3 H148485 12.098 0.340 2.916 -1.9522 1.3955 1.0640 25862TIP3 H248486 12.033 0.317 2.781 1.8028 -0.8987 -0.5398 25863TIP3 OH248487 6.539 5.056 2.255 -0.1876 0.3581 0.0926 25863TIP3 H148488 6.516 5.138 2.298 -1.0559 -0.0464 0.4126 25863TIP3 H248489 6.552 5.080 2.163 3.0309 1.4833 0.7143 25864TIP3 OH248490 0.333 3.780 14.476 0.3493 -0.3318 -0.6780 25864TIP3 H148491 0.323 3.740 14.389 1.8422 0.1936 -1.1245 25864TIP3 H248492 0.294 3.867 14.467 -1.9902 -1.2382 0.0069 25865TIP3 OH248493 8.030 9.308 0.826 0.0877 -0.1919 0.3444 25865TIP3 H148494 8.084 9.386 0.811 -1.0886 1.1976 2.6569 25865TIP3 H248495 8.075 9.260 0.895 -1.1208 0.5595 1.7173 25866TIP3 OH248496 2.863 5.592 12.821 -0.4456 -0.4749 0.0147 25866TIP3 H148497 2.893 5.514 12.774 0.4315 -0.4182 0.4518 25866TIP3 H248498 2.921 5.597 12.897 0.0845 1.0775 -0.4524 25867TIP3 OH248499 10.698 4.452 0.826 -0.0752 0.8799 0.0820 25867TIP3 H148500 10.721 4.438 0.918 -0.4697 -0.5699 -0.0078 25867TIP3 H248501 10.726 4.542 0.808 0.3983 1.0541 1.4916 25868TIP3 OH248502 6.018 7.236 9.815 -0.0866 -0.0560 0.0633 25868TIP3 H148503 5.987 7.327 9.809 0.1985 -0.0277 -1.3889 25868TIP3 H248504 5.952 7.186 9.766 0.0243 -0.5596 0.4327 25869TIP3 OH248505 5.874 12.107 14.515 -0.7993 0.3035 0.0248 25869TIP3 H148506 5.922 0.057 14.477 -1.4950 0.9953 0.4561 25869TIP3 H248507 5.919 12.089 14.598 0.2659 -0.7284 -0.7398 25870TIP3 OH248508 10.661 1.968 2.418 0.3734 -0.0042 -0.0118 25870TIP3 H148509 10.648 1.951 2.325 -0.4789 2.0533 -0.3298 25870TIP3 H248510 10.573 1.969 2.455 0.7746 -2.3977 1.1985 25871TIP3 OH248511 0.667 1.710 4.423 0.5282 -0.4938 0.0567 25871TIP3 H148512 0.719 1.769 4.368 0.0853 -1.1940 -1.1511 25871TIP3 H248513 0.703 1.623 4.405 -0.8448 -0.9576 -0.5703 25872TIP3 OH248514 11.639 3.854 15.053 -0.0211 0.0365 -0.4819 25872TIP3 H148515 11.643 3.841 15.148 -0.6128 -0.8946 -0.5694 25872TIP3 H248516 11.726 3.888 15.030 0.9097 -1.8069 0.1103 25873TIP3 OH248517 4.925 3.220 3.248 -0.7791 0.4869 -0.1908 25873TIP3 H148518 4.969 3.176 3.175 0.4223 1.1348 0.1280 25873TIP3 H248519 4.881 3.295 3.208 0.2341 1.0896 -0.2200 25874TIP3 OH248520 9.358 10.388 13.469 -0.6028 0.2647 -0.3411 25874TIP3 H148521 9.273 10.362 13.434 -0.5492 1.6174 -1.6080 25874TIP3 H248522 9.397 10.442 13.399 0.2716 1.6428 1.1310 25875TIP3 OH248523 2.178 11.853 2.245 -0.2069 0.5754 0.6180 25875TIP3 H148524 2.199 11.815 2.330 0.0694 1.7386 1.1004 25875TIP3 H248525 2.263 11.866 2.203 -0.3395 0.0577 0.1791 25876TIP3 OH248526 7.134 2.241 9.875 -0.5063 0.3693 0.1787 25876TIP3 H148527 7.227 2.226 9.859 -0.3723 2.1715 -1.0266 25876TIP3 H248528 7.089 2.177 9.820 -0.0063 -0.5974 0.8707 25877TIP3 OH248529 10.976 3.342 4.278 -0.0465 -0.7293 0.1746 25877TIP3 H148530 10.885 3.341 4.306 -0.8807 -2.7347 -2.2456 25877TIP3 H248531 11.010 3.256 4.301 -0.4801 -2.0891 -3.6250 25878TIP3 OH248532 4.578 11.997 10.993 0.3185 -0.1728 -0.0849 25878TIP3 H148533 4.673 11.994 11.001 0.4310 -0.4700 -1.3200 25878TIP3 H248534 4.560 12.084 10.955 -0.2011 1.3049 3.2396 25879TIP3 OH248535 0.789 1.937 0.360 -0.1743 0.8624 -0.2940 25879TIP3 H148536 0.706 1.923 0.405 -0.5809 0.3438 -1.1779 25879TIP3 H248537 0.829 2.011 0.407 -1.1521 1.1543 0.1177 25880TIP3 OH248538 2.334 3.259 13.974 0.0450 0.2188 -0.1618 25880TIP3 H148539 2.348 3.336 13.919 -0.5320 -0.0136 -0.6467 25880TIP3 H248540 2.248 3.226 13.948 -0.0645 -0.1327 0.5982 25881TIP3 OH248541 0.012 5.233 4.816 -1.0706 -1.0757 -0.0380 25881TIP3 H148542 12.096 5.307 4.769 -0.8279 -0.5079 0.6432 25881TIP3 H248543 0.016 5.163 4.750 -0.2267 -0.1255 -1.0359 25882TIP3 OH248544 10.951 10.698 1.234 0.3254 -0.6771 0.6812 25882TIP3 H148545 10.904 10.615 1.242 1.2516 -1.0359 3.3128 25882TIP3 H248546 10.884 10.765 1.251 -0.4574 -0.7846 -1.6001 25883TIP3 OH248547 6.056 0.538 12.471 0.0894 -0.4879 -0.6050 25883TIP3 H148548 6.046 0.605 12.404 0.9928 0.9995 0.6684 25883TIP3 H248549 6.011 0.573 12.548 -0.8370 -2.1052 -0.3574 25884TIP3 OH248550 11.457 1.392 2.955 -0.0792 0.2968 0.5066 25884TIP3 H148551 11.451 1.476 2.910 -0.9383 -0.0861 -0.1314 25884TIP3 H248552 11.538 1.397 3.006 0.4862 1.0604 -0.4388 25885TIP3 OH248553 7.939 6.532 9.636 -0.6732 -0.2488 -0.2626 25885TIP3 H148554 7.875 6.461 9.630 -2.3460 1.1543 -0.2363 25885TIP3 H248555 7.915 6.578 9.717 -0.4630 1.0725 -0.9230 25886TIP3 OH248556 1.611 2.443 4.669 0.4292 0.0767 0.1408 25886TIP3 H148557 1.617 2.384 4.745 0.8020 0.0541 0.0912 25886TIP3 H248558 1.662 2.520 4.694 0.2584 0.2194 0.0502 25887TIP3 OH248559 11.493 12.005 14.652 -0.1852 -0.3529 0.2043 25887TIP3 H148560 11.558 11.935 14.645 1.6221 1.2025 0.4386 25887TIP3 H248561 11.428 11.973 14.715 1.8339 -0.9280 2.1118 25888TIP3 OH248562 7.725 0.712 15.397 -0.1185 -0.8895 -0.5322 25888TIP3 H148563 7.715 0.620 15.422 -1.3606 -0.9375 -1.1543 25888TIP3 H248564 7.715 0.713 15.302 -1.1878 0.0146 -0.4274 25889TIP3 OH248565 3.624 9.171 14.281 -0.4823 0.1412 0.4276 25889TIP3 H148566 3.703 9.130 14.245 -1.6482 -1.4273 -0.4330 25889TIP3 H248567 3.568 9.187 14.205 -0.4926 2.4847 0.8580 25890TIP3 OH248568 1.993 6.385 9.982 0.6335 0.0673 0.4458 25890TIP3 H148569 2.071 6.374 10.036 -0.3299 -1.4099 1.6037 25890TIP3 H248570 1.946 6.459 10.021 -1.2665 -2.4285 3.3104 25891TIP3 OH248571 2.716 8.891 15.231 -0.2023 0.1026 -0.8242 25891TIP3 H148572 2.630 8.899 15.272 0.2507 -0.6142 0.3249 25891TIP3 H248573 2.769 8.959 15.273 0.6563 -1.5437 0.9180 25892TIP3 OH248574 7.264 5.783 11.293 1.0029 0.1551 -0.4325 25892TIP3 H148575 7.346 5.736 11.309 0.3449 0.0730 3.7858 25892TIP3 H248576 7.196 5.715 11.295 0.5001 0.6622 0.4766 25893TIP3 OH248577 5.856 10.257 14.231 0.5512 -0.3119 0.2482 25893TIP3 H148578 5.843 10.169 14.197 -1.2702 -0.4494 1.1772 25893TIP3 H248579 5.944 10.282 14.201 -0.3949 -0.8458 -3.5193 25894TIP3 OH248580 10.067 11.001 4.855 -0.3831 0.3454 -0.0695 25894TIP3 H148581 10.088 11.002 4.762 -0.4440 -1.1513 -0.1332 25894TIP3 H248582 10.152 10.995 4.898 -0.3722 0.6381 -0.0526 25895TIP3 OH248583 4.760 6.618 10.854 -0.1316 -0.1575 -0.1885 25895TIP3 H148584 4.730 6.664 10.775 2.1466 -0.2184 -1.1708 25895TIP3 H248585 4.815 6.682 10.899 -2.5514 0.3924 2.2399 25896TIP3 OH248586 9.870 3.755 13.583 0.6826 -0.0697 0.2919 25896TIP3 H148587 9.864 3.779 13.676 2.7046 1.6258 0.0526 25896TIP3 H248588 9.825 3.671 13.577 -2.1022 1.1286 2.2490 25897TIP3 OH248589 4.536 7.146 15.373 0.6801 0.2824 0.0300 25897TIP3 H148590 4.531 7.214 15.441 2.8999 0.9621 -0.4089 25897TIP3 H248591 4.623 7.158 15.334 0.2352 -1.3917 -1.5820 25898TIP3 OH248592 6.195 3.127 2.205 0.5515 -0.4021 -0.5476 25898TIP3 H148593 6.204 3.039 2.169 0.5703 0.1932 -2.0519 25898TIP3 H248594 6.265 3.178 2.165 -0.1118 0.5599 -0.5392 25899TIP3 OH248595 4.323 10.847 3.943 -0.3861 0.0219 -0.3836 25899TIP3 H148596 4.415 10.864 3.962 -0.3447 -0.7000 0.0569 25899TIP3 H248597 4.316 10.856 3.848 0.2982 -0.6777 -0.5030 25900TIP3 OH248598 11.550 10.386 1.315 -0.3416 -0.7782 0.4301 25900TIP3 H148599 11.573 10.456 1.376 0.4747 1.0976 -1.8447 25900TIP3 H248600 11.628 10.374 1.262 -1.0911 -2.1285 -0.4131 25901TIP3 OH248601 0.854 7.551 12.127 0.3564 -0.0167 0.2422 25901TIP3 H148602 0.788 7.482 12.131 1.5926 -1.2453 0.2724 25901TIP3 H248603 0.811 7.623 12.080 -0.3725 -1.5153 -1.5340 25902TIP3 OH248604 2.549 3.749 4.679 -0.0722 -0.5067 0.5874 25902TIP3 H148605 2.461 3.781 4.660 0.1331 0.3769 1.0810 25902TIP3 H248606 2.543 3.712 4.767 0.5556 1.6477 1.5938 25903TIP3 OH248607 4.180 0.800 1.068 0.3646 0.1161 -0.4007 25903TIP3 H148608 4.169 0.714 1.108 0.0143 1.3953 2.4781 25903TIP3 H248609 4.245 0.844 1.123 0.1889 1.8570 -1.5226 25904TIP3 OH248610 0.125 5.689 2.964 0.1555 -0.1733 0.3467 25904TIP3 H148611 0.196 5.647 3.012 1.6612 1.9176 0.0570 25904TIP3 H248612 0.088 5.752 3.025 -0.7519 -0.4861 0.1345 25905TIP3 OH248613 8.524 10.608 2.007 -0.3494 0.3733 -0.5938 25905TIP3 H148614 8.554 10.596 1.917 1.9770 -1.8767 0.3579 25905TIP3 H248615 8.478 10.526 2.028 1.5234 -0.3278 1.0566 25906TIP3 OH248616 11.116 9.493 14.287 -0.1458 -0.1347 0.1692 25906TIP3 H148617 11.023 9.514 14.279 0.0077 1.1244 1.2961 25906TIP3 H248618 11.126 9.411 14.239 -1.3246 0.9816 -2.1595 25907TIP3 OH248619 3.347 5.199 11.995 0.0052 -0.4797 0.0339 25907TIP3 H148620 3.384 5.220 11.910 -0.7105 -0.6966 -0.3444 25907TIP3 H248621 3.414 5.224 12.058 0.5966 -0.4434 -0.6019 25908TIP3 OH248622 7.781 5.324 13.404 0.0042 -0.1823 0.2188 25908TIP3 H148623 7.827 5.329 13.320 -2.1045 0.2813 -1.0033 25908TIP3 H248624 7.699 5.279 13.383 0.0257 -1.3351 2.3606 25909TIP3 OH248625 2.053 10.095 5.588 0.0934 0.1016 0.3883 25909TIP3 H148626 2.074 10.001 5.584 1.3434 0.3651 0.1935 25909TIP3 H248627 1.964 10.099 5.622 0.6355 -1.0912 2.0508 25910TIP3 OH248628 6.007 3.292 2.300 0.4553 -0.2088 -0.3743 25910TIP3 H148629 6.066 3.228 2.260 0.3878 -0.6955 0.2767 25910TIP3 H248630 5.990 3.257 2.388 -0.0295 0.4219 -0.2067 25911TIP3 OH248631 7.395 9.975 0.825 -0.0111 -0.0870 0.0717 25911TIP3 H148632 7.337 9.991 0.750 -0.2377 0.6286 0.3908 25911TIP3 H248633 7.386 9.881 0.842 2.2974 -0.9256 -2.6152 25912TIP3 OH248634 9.587 8.347 11.101 -0.5684 0.6524 -0.3520 25912TIP3 H148635 9.651 8.336 11.030 -0.1370 0.9640 -0.0231 25912TIP3 H248636 9.598 8.439 11.128 -0.5193 0.4587 0.3105 25913TIP3 OH248637 5.013 10.951 9.942 0.1085 -0.5469 0.5903 25913TIP3 H148638 5.082 10.941 9.876 0.1208 2.0046 0.1339 25913TIP3 H248639 5.058 10.939 10.026 1.3199 1.6935 0.3262 25914TIP3 OH248640 11.423 5.496 11.434 0.1702 -0.4830 -0.6130 25914TIP3 H148641 11.516 5.478 11.420 1.2702 2.2798 1.9276 25914TIP3 H248642 11.384 5.494 11.347 2.6919 -1.3116 -1.7980 25915TIP3 OH248643 10.826 11.664 12.567 0.6401 -0.2993 0.2393 25915TIP3 H148644 10.784 11.629 12.645 0.6094 1.0485 0.8506 25915TIP3 H248645 10.915 11.629 12.569 0.6396 -0.2618 0.8670 25916TIP3 OH248646 2.416 4.086 13.279 0.2560 0.2267 0.0919 25916TIP3 H148647 2.345 4.023 13.265 1.1289 -0.9180 0.6128 25916TIP3 H248648 2.420 4.096 13.375 -0.7801 2.1906 -0.0142 25917TIP3 OH248649 10.391 11.344 12.654 0.3543 -0.4869 0.0156 25917TIP3 H148650 10.476 11.364 12.613 0.0694 1.1392 0.1600 25917TIP3 H248651 10.367 11.259 12.617 0.8366 0.2025 -2.0629 25918TIP3 OH248652 0.889 3.188 12.746 -0.0048 0.1659 -0.4500 25918TIP3 H148653 0.796 3.211 12.745 0.1773 0.9387 -0.5019 25918TIP3 H248654 0.922 3.220 12.661 -0.3671 -3.0908 -1.9599 25919TIP3 OH248655 8.917 10.036 14.172 0.1844 0.2646 -0.1138 25919TIP3 H148656 8.980 9.977 14.131 -0.2090 0.0557 -0.4250 25919TIP3 H248657 8.833 10.013 14.133 -0.1573 0.2576 0.6011 25920TIP3 OH248658 2.944 6.301 12.341 0.2055 -0.2708 0.3355 25920TIP3 H148659 2.907 6.375 12.389 -0.8787 -0.8602 0.4605 25920TIP3 H248660 3.012 6.267 12.398 -0.2456 -0.2200 0.9166 25921TIP3 OH248661 3.812 11.793 12.645 -0.2202 -0.0511 -0.0595 25921TIP3 H148662 3.791 11.815 12.554 -0.3274 0.3449 0.0598 25921TIP3 H248663 3.840 11.876 12.684 1.9355 -0.6162 -0.2931 25922TIP3 OH248664 0.969 5.118 1.644 0.1927 -0.2812 0.1208 25922TIP3 H148665 1.061 5.131 1.619 0.3426 -0.2393 0.6718 25922TIP3 H248666 0.952 5.026 1.623 -0.3181 0.2560 -2.0672 25923TIP3 OH248667 0.896 0.208 10.815 -0.0787 0.0348 0.4594 25923TIP3 H148668 0.828 0.272 10.837 0.8595 1.2340 -0.0382 25923TIP3 H248669 0.971 0.261 10.788 0.6550 -1.2940 -0.1823 25924TIP3 OH248670 6.946 10.138 2.786 -0.3576 0.0261 0.3081 25924TIP3 H148671 7.000 10.148 2.708 0.4144 -1.2610 0.6531 25924TIP3 H248672 6.903 10.223 2.797 -1.2399 -0.0411 -2.0654 25925TIP3 OH248673 8.473 8.550 14.500 -0.0514 0.3839 -0.3827 25925TIP3 H148674 8.524 8.473 14.525 0.6421 0.3446 -1.7793 25925TIP3 H248675 8.382 8.522 14.504 0.1880 -0.4808 -0.7443 25926TIP3 OH248676 9.692 2.107 15.086 0.0655 -0.4879 0.2767 25926TIP3 H148677 9.618 2.089 15.028 1.8510 0.4435 -2.4627 25926TIP3 H248678 9.735 2.022 15.096 0.5472 -0.4005 -0.9722 25927TIP3 OH248679 10.050 0.539 1.768 -0.2367 0.6831 0.4314 25927TIP3 H148680 10.136 0.511 1.800 -0.6125 -0.4623 0.4846 25927TIP3 H248681 9.997 0.459 1.767 -1.3686 1.4027 0.5845 25928TIP3 OH248682 0.422 7.797 3.395 0.3474 -0.3540 -0.2654 25928TIP3 H148683 0.359 7.866 3.414 -0.5116 -1.1288 -0.2277 25928TIP3 H248684 0.400 7.727 3.457 2.4540 0.0576 1.0612 25929TIP3 OH248685 0.905 10.129 15.432 -0.1273 -1.1816 0.5664 25929TIP3 H148686 0.810 10.127 15.422 -0.0163 -0.1300 -1.0028 25929TIP3 H248687 0.925 10.219 15.458 0.6500 -0.3317 -2.5251 25930TIP3 OH248688 3.640 5.760 0.728 0.1089 -0.2927 -0.2708 25930TIP3 H148689 3.559 5.771 0.678 -0.1720 -2.0693 -0.2654 25930TIP3 H248690 3.710 5.785 0.668 -0.3734 -0.0242 -0.7220 25931TIP3 OH248691 5.651 3.293 5.164 -0.9685 0.1192 0.4952 25931TIP3 H148692 5.579 3.347 5.134 0.1390 2.1821 1.3663 25931TIP3 H248693 5.630 3.274 5.256 -0.5114 0.5865 0.7031 25932TIP3 OH248694 10.014 10.595 3.140 -0.4166 -0.5753 -0.6181 25932TIP3 H148695 9.934 10.644 3.157 0.0201 -0.2088 0.4459 25932TIP3 H248696 10.084 10.659 3.151 0.0382 -0.9471 -1.3265 25933TIP3 OH248697 3.972 5.553 7.408 0.4115 0.2636 -0.1238 25933TIP3 H148698 4.014 5.477 7.368 -0.8547 -0.6896 0.2916 25933TIP3 H248699 4.028 5.627 7.384 1.4487 -0.7357 -0.8786 25934TIP3 OH248700 1.675 4.333 14.287 -0.1194 0.0769 -0.0152 25934TIP3 H148701 1.645 4.423 14.305 -3.0759 -0.6702 -0.6420 25934TIP3 H248702 1.650 4.317 14.197 -0.0268 -1.5234 0.2215 25935TIP3 OH248703 8.811 9.581 13.240 -0.1934 0.2903 0.1583 25935TIP3 H148704 8.734 9.576 13.183 0.4598 -2.1180 -0.6512 25935TIP3 H248705 8.863 9.504 13.216 0.8327 -0.0272 3.0337 25936TIP3 OH248706 11.569 0.979 5.867 0.6064 0.1642 0.4067 25936TIP3 H148707 11.556 0.979 5.962 0.5684 3.1792 0.4920 25936TIP3 H248708 11.485 1.008 5.832 0.4265 -1.5055 -0.6554 25937TIP3 OH248709 6.923 8.948 14.808 -0.1437 -0.5551 -0.3035 25937TIP3 H148710 6.979 9.024 14.790 -1.3507 0.2142 -1.0007 25937TIP3 H248711 6.877 8.933 14.725 0.7621 -2.6678 -0.4643 25938TIP3 OH248712 10.159 12.004 13.120 -0.2292 0.3754 0.6879 25938TIP3 H148713 10.193 11.915 13.126 1.5316 0.9846 0.3387 25938TIP3 H248714 10.184 12.045 13.203 0.0736 0.8904 0.3471 25939TIP3 OH248715 5.359 2.160 0.452 0.3552 -0.4766 -0.3770 25939TIP3 H148716 5.411 2.080 0.446 0.3387 -0.4861 -0.3996 25939TIP3 H248717 5.279 2.132 0.497 0.2993 -0.4976 -0.4895 25940TIP3 OH248718 11.166 2.611 13.928 -0.7770 0.2380 0.2249 25940TIP3 H148719 11.078 2.617 13.890 -0.9787 0.8069 0.7630 25940TIP3 H248720 11.223 2.593 13.853 -1.5608 -2.0627 0.1068 25941TIP3 OH248721 9.925 4.707 3.646 0.5065 -0.0079 -0.1370 25941TIP3 H148722 9.920 4.612 3.640 -3.6749 0.0788 -0.9099 25941TIP3 H248723 9.909 4.726 3.739 -1.6589 -0.0753 -0.4565 25942TIP3 OH248724 0.899 7.465 2.337 -0.3954 0.0410 0.4054 25942TIP3 H148725 0.826 7.499 2.390 -0.5424 -0.0530 0.2667 25942TIP3 H248726 0.861 7.456 2.249 -0.3815 -0.5571 0.4561 25943TIP3 OH248727 9.125 8.267 13.740 -0.3562 0.2156 -0.1035 25943TIP3 H148728 9.074 8.257 13.660 -0.5974 0.3306 0.0358 25943TIP3 H248729 9.124 8.180 13.779 -2.9951 0.8240 1.4338 25944TIP3 OH248730 6.688 5.186 5.377 0.0762 0.1293 0.2997 25944TIP3 H148731 6.692 5.117 5.310 0.4385 1.1574 -0.7784 25944TIP3 H248732 6.673 5.139 5.459 0.4222 -1.2348 -0.3862 25945TIP3 OH248733 10.517 4.806 12.685 -0.3300 -0.0493 -0.5568 25945TIP3 H148734 10.552 4.892 12.662 -1.7606 0.1615 -2.1199 25945TIP3 H248735 10.424 4.822 12.701 -0.0412 -0.7630 2.4869 25946TIP3 OH248736 5.250 3.160 14.996 0.7774 -0.6381 0.5160 25946TIP3 H148737 5.327 3.164 14.940 0.7827 -1.5093 0.4376 25946TIP3 H248738 5.277 3.105 15.070 -0.0741 -1.8442 -0.0388 25947TIP3 OH248739 10.427 4.470 13.536 0.0957 -0.4873 0.2809 25947TIP3 H148740 10.447 4.392 13.484 0.3265 0.5068 -1.1719 25947TIP3 H248741 10.332 4.478 13.532 0.2097 0.4644 -1.3741 25948TIP3 OH248742 10.550 0.151 1.872 -1.1252 -0.5743 0.4334 25948TIP3 H148743 10.530 0.234 1.917 1.1367 0.7188 -0.7582 25948TIP3 H248744 10.631 0.169 1.823 -2.4496 -2.4315 -2.7210 25949TIP3 OH248745 0.318 12.059 14.948 0.6541 0.6408 -0.4429 25949TIP3 H148746 0.387 12.058 14.881 0.7745 0.9485 -0.3248 25949TIP3 H248747 0.237 12.055 14.898 0.7653 -1.7357 -0.5382 25950TIP3 OH248748 3.302 4.054 4.069 0.0540 -1.4396 -0.2950 25950TIP3 H148749 3.257 4.051 3.985 -0.3257 -1.4393 -0.0936 25950TIP3 H248750 3.239 4.096 4.129 0.8097 -0.2572 -0.3075 25951TIP3 OH248751 8.199 2.058 12.054 0.0190 -0.6213 -0.0307 25951TIP3 H148752 8.111 2.020 12.063 -0.5384 1.0746 3.1455 25951TIP3 H248753 8.257 1.983 12.045 -1.6401 -1.8140 -1.4207 25952TIP3 OH248754 10.911 5.152 3.193 -0.2339 -0.1624 0.0283 25952TIP3 H148755 10.946 5.064 3.184 -0.8129 -0.4511 0.4867 25952TIP3 H248756 10.947 5.185 3.276 -1.1614 -0.5289 0.5919 25953TIP3 OH248757 5.636 8.834 13.161 0.2247 0.1808 -0.2488 25953TIP3 H148758 5.700 8.779 13.115 0.1897 0.0748 -0.1701 25953TIP3 H248759 5.578 8.772 13.205 -0.0604 0.2731 -0.4902 25954TIP3 OH248760 8.351 12.093 12.554 -0.1814 0.1654 -0.2028 25954TIP3 H148761 8.329 12.107 12.461 -3.0886 -0.0051 0.3544 25954TIP3 H248762 8.382 12.003 12.558 1.3333 0.6081 -1.1728 25955TIP3 OH248763 3.386 5.105 13.292 -0.4412 0.0108 -0.5940 25955TIP3 H148764 3.430 5.076 13.212 0.1626 -1.1951 0.1688 25955TIP3 H248765 3.453 5.151 13.342 -0.1089 -1.5142 0.4043 25956TIP3 OH248766 3.598 0.194 5.074 0.3810 -0.2005 -0.1182 25956TIP3 H148767 3.680 0.200 5.026 -0.7689 1.2998 -2.0854 25956TIP3 H248768 3.571 0.285 5.086 -1.0716 -0.6539 0.2848 25957TIP3 OH248769 4.050 6.737 1.136 -0.0278 0.3886 -0.1510 25957TIP3 H148770 4.135 6.747 1.092 0.3068 -1.1427 0.1051 25957TIP3 H248771 4.072 6.737 1.229 -0.1736 -0.9761 -0.1027 25958TIP3 OH248772 6.620 3.348 10.113 -0.2263 -0.1851 0.1409 25958TIP3 H148773 6.553 3.414 10.130 -0.6972 -0.9109 1.3287 25958TIP3 H248774 6.603 3.280 10.180 1.6002 -0.4554 0.3771 25959TIP3 OH248775 1.586 4.962 5.902 -0.5108 -0.5086 0.4374 25959TIP3 H148776 1.553 4.873 5.891 -1.6442 0.0256 -0.7832 25959TIP3 H248777 1.616 4.987 5.814 -1.9697 0.9728 0.3151 25960TIP3 OH248778 1.260 4.985 13.916 -0.0120 -0.3322 0.1650 25960TIP3 H148779 1.242 5.076 13.937 -0.0011 -0.0805 -0.8910 25960TIP3 H248780 1.223 4.936 13.990 0.2285 0.5304 0.8697 25961TIP3 OH248781 6.442 2.666 10.814 -0.1237 -0.3061 -0.4562 25961TIP3 H148782 6.432 2.596 10.749 -0.6316 -0.3234 -0.3673 25961TIP3 H248783 6.519 2.641 10.865 0.9625 0.2767 -1.7428 25962TIP3 OH248784 9.263 4.029 2.674 -0.6632 -0.3203 -0.0439 25962TIP3 H148785 9.274 4.124 2.661 -0.3570 -0.1622 1.2646 25962TIP3 H248786 9.276 3.992 2.587 0.2703 0.7561 -0.3897 25963TIP3 OH248787 9.038 9.412 1.017 0.0616 0.0166 -0.6492 25963TIP3 H148788 9.009 9.475 1.083 -2.4677 -0.7265 -0.9514 25963TIP3 H248789 9.133 9.426 1.010 -0.3396 3.5389 -0.4832 25964TIP3 OH248790 9.594 10.152 15.374 -0.3495 -0.1178 -0.8448 25964TIP3 H148791 9.626 10.064 15.395 -0.9741 -0.4145 -1.1182 25964TIP3 H248792 9.620 10.166 15.283 -1.0948 -0.4059 -1.1039 25965TIP3 OH248793 8.453 9.422 3.886 0.2672 0.0511 0.3265 25965TIP3 H148794 8.381 9.374 3.846 1.7572 -2.3128 0.3104 25965TIP3 H248795 8.420 9.512 3.895 -2.3313 -0.7495 -0.4273 25966TIP3 OH248796 10.098 2.650 4.858 0.0076 -0.0556 0.1861 25966TIP3 H148797 10.080 2.616 4.771 -0.4707 -1.6741 0.8781 25966TIP3 H248798 10.026 2.617 4.912 -3.0740 5.5967 0.2133 25967TIP3 OH248799 6.056 8.486 11.750 -0.3730 -0.0456 -0.1011 25967TIP3 H148800 6.142 8.480 11.792 -0.4674 1.7177 0.4469 25967TIP3 H248801 6.073 8.535 11.669 -0.4253 -2.1880 -1.4692 25968TIP3 OH248802 5.228 0.498 14.630 0.3428 0.0058 -0.6352 25968TIP3 H148803 5.223 0.411 14.591 1.2696 -0.2548 -0.2108 25968TIP3 H248804 5.174 0.553 14.574 1.3756 -0.4116 -2.1158 25969TIP3 OH248805 4.830 1.741 8.808 -0.8131 -0.5372 0.3968 25969TIP3 H148806 4.806 1.833 8.820 0.6826 0.0638 -0.7920 25969TIP3 H248807 4.868 1.715 8.892 -0.3509 0.2526 0.4499 25970TIP3 OH248808 0.350 7.044 1.656 -0.2419 -0.4399 -0.4781 25970TIP3 H148809 0.438 7.030 1.692 0.1644 -1.4523 -1.7804 25970TIP3 H248810 0.360 7.027 1.562 -1.1454 2.5222 -1.2211 25971TIP3 OH248811 3.315 11.289 4.644 -0.2125 -0.0855 0.5600 25971TIP3 H148812 3.291 11.202 4.675 0.0003 -0.4998 -0.4013 25971TIP3 H248813 3.296 11.287 4.550 1.2810 0.3588 0.2192 25972TIP3 OH248814 6.860 1.925 13.099 0.2660 -0.1131 0.5103 25972TIP3 H148815 6.818 1.842 13.124 1.1388 -0.7622 -0.0841 25972TIP3 H248816 6.936 1.932 13.158 -0.0091 0.4524 0.8012 25973TIP3 OH248817 1.244 2.557 12.162 -0.1579 0.4536 0.0595 25973TIP3 H148818 1.241 2.589 12.072 1.3583 -0.1093 -0.2245 25973TIP3 H248819 1.303 2.617 12.208 0.8530 -0.5310 0.1001 25974TIP3 OH248820 0.509 8.282 3.714 -0.4030 -0.2464 0.7169 25974TIP3 H148821 0.498 8.290 3.619 0.2770 0.4310 0.6860 25974TIP3 H248822 0.450 8.211 3.739 -2.3585 1.0803 0.1216 25975TIP3 OH248823 4.277 1.169 3.177 -0.8278 -0.0835 -0.3245 25975TIP3 H148824 4.224 1.109 3.229 -0.3992 -1.2155 -1.1447 25975TIP3 H248825 4.366 1.134 3.183 -0.0921 1.8545 1.1442 25976TIP3 OH248826 2.240 6.430 10.828 0.1532 0.0609 -0.2288 25976TIP3 H148827 2.302 6.476 10.884 2.2156 -1.4008 -1.1828 25976TIP3 H248828 2.235 6.483 10.748 -1.3877 1.1857 0.5594 25977TIP3 OH248829 6.844 4.140 10.285 -0.0632 0.3545 0.6198 25977TIP3 H148830 6.927 4.152 10.239 -0.2280 0.9474 0.4653 25977TIP3 H248831 6.787 4.096 10.222 -0.0215 0.4023 0.5483 25978TIP3 OH248832 6.022 9.265 12.754 0.6195 -0.8258 0.2184 25978TIP3 H148833 5.945 9.229 12.798 0.1846 -0.0605 0.1035 25978TIP3 H248834 6.047 9.340 12.806 0.8685 -0.6627 -0.1313 25979TIP3 OH248835 10.390 10.821 4.498 -0.0675 0.3521 -0.3025 25979TIP3 H148836 10.442 10.901 4.489 0.8925 -0.3773 -1.6406 25979TIP3 H248837 10.454 10.750 4.491 -1.1982 -0.5807 -1.7960 25980TIP3 OH248838 5.795 9.628 1.104 -0.1665 0.0488 0.1917 25980TIP3 H148839 5.760 9.601 1.019 -1.2323 1.3729 0.1867 25980TIP3 H248840 5.732 9.593 1.168 1.2889 -2.0534 0.5864 25981TIP3 OH248841 2.207 2.059 14.675 0.0914 -0.3154 0.1458 25981TIP3 H148842 2.303 2.068 14.679 0.2360 -1.6284 0.0829 25981TIP3 H248843 2.183 2.027 14.762 -0.4240 0.9263 0.4846 25982TIP3 OH248844 5.089 11.300 3.815 0.0900 -0.0931 -0.7835 25982TIP3 H148845 5.058 11.209 3.816 2.4536 -0.9591 -0.0780 25982TIP3 H248846 5.122 11.313 3.726 -1.9849 0.7896 -1.4956 25983TIP3 OH248847 5.517 4.723 10.351 -0.4288 0.1088 0.2269 25983TIP3 H148848 5.507 4.628 10.356 1.3450 -0.2296 -1.5437 25983TIP3 H248849 5.465 4.749 10.275 4.6873 -0.6171 -4.0565 25984TIP3 OH248850 9.964 5.460 10.044 -0.1454 -0.4668 -0.5460 25984TIP3 H148851 9.957 5.370 10.077 3.2301 -1.0059 -0.9025 25984TIP3 H248852 10.000 5.450 9.956 -1.4971 1.2133 -1.3274 25985TIP3 OH248853 0.561 7.059 13.193 0.0312 -0.3742 0.1693 25985TIP3 H148854 0.635 7.013 13.232 -0.2656 -2.2974 -1.3368 25985TIP3 H248855 0.497 6.990 13.174 -1.2464 0.9329 -0.5102 25986TIP3 OH248856 2.254 6.298 12.568 0.4532 0.1085 -0.1762 25986TIP3 H148857 2.296 6.277 12.485 -0.9479 1.9396 -1.4265 25986TIP3 H248858 2.162 6.280 12.554 0.2314 0.0868 1.1449 25987TIP3 OH248859 10.808 2.709 10.309 0.1294 -0.0749 0.0088 25987TIP3 H148860 10.804 2.686 10.402 1.7944 0.0991 0.1492 25987TIP3 H248861 10.849 2.795 10.307 1.5061 -0.7204 -0.9466 25988TIP3 OH248862 2.921 3.242 3.598 -0.1687 0.1251 -0.0607 25988TIP3 H148863 2.867 3.210 3.526 -0.2304 0.5881 -0.2227 25988TIP3 H248864 2.986 3.174 3.611 -0.0770 0.0949 -0.6425 25989TIP3 OH248865 10.318 6.666 3.943 -0.1958 0.0974 -0.2056 25989TIP3 H148866 10.364 6.674 4.026 0.5483 0.8738 -0.6869 25989TIP3 H248867 10.332 6.575 3.917 1.3383 0.4012 -0.4999 25990TIP3 OH248868 10.160 11.697 11.802 0.7394 0.1584 -0.1758 25990TIP3 H148869 10.139 11.613 11.844 -0.5179 1.1260 1.2072 25990TIP3 H248870 10.227 11.735 11.859 0.6526 0.4888 -0.2947 25991TIP3 OH248871 11.954 2.679 0.182 -0.5116 -0.0090 -0.2591 25991TIP3 H148872 11.878 2.723 0.143 -0.2850 -1.2405 -2.1884 25991TIP3 H248873 12.024 2.690 0.118 -0.1532 -2.2247 -0.3133 25992TIP3 OH248874 6.001 7.706 5.389 0.0120 -0.0742 0.0621 25992TIP3 H148875 6.061 7.779 5.401 -2.1014 1.6704 0.6876 25992TIP3 H248876 6.024 7.644 5.459 0.8084 0.7295 0.5342 25993TIP3 OH248877 3.366 1.646 14.690 0.6538 0.6898 -0.0164 25993TIP3 H148878 3.360 1.705 14.765 0.1348 0.3264 0.2308 25993TIP3 H248879 3.296 1.674 14.632 0.5654 0.4749 -0.0127 25994TIP3 OH248880 3.342 8.273 4.007 0.4525 0.0433 -0.5306 25994TIP3 H148881 3.404 8.212 3.968 -0.2247 -1.7705 1.0582 25994TIP3 H248882 3.386 8.358 4.005 3.1338 -1.2080 0.7362 25995TIP3 OH248883 4.490 3.697 4.477 0.9284 0.0650 0.3414 25995TIP3 H148884 4.541 3.693 4.557 0.7601 1.2626 0.5387 25995TIP3 H248885 4.404 3.730 4.505 1.4537 2.3544 -0.5351 25996TIP3 OH248886 10.500 9.467 5.810 -0.6951 -0.3244 -0.0585 25996TIP3 H148887 10.547 9.440 5.889 2.3457 0.2432 -1.5333 25996TIP3 H248888 10.426 9.518 5.842 -0.4294 -1.3601 2.4256 25997TIP3 OH248889 3.608 5.947 12.369 0.3106 0.3255 -0.4730 25997TIP3 H148890 3.572 6.003 12.301 2.2169 1.0828 -0.9204 25997TIP3 H248891 3.684 5.905 12.327 0.2970 -0.7887 0.5731 25998TIP3 OH248892 11.587 10.837 3.987 0.4448 0.5337 -0.0514 25998TIP3 H148893 11.675 10.838 3.950 -0.2597 0.3117 -1.8325 25998TIP3 H248894 11.566 10.744 3.997 -0.2221 0.5435 -1.2693 25999TIP3 OH248895 6.381 0.515 13.466 -0.7145 0.1042 0.3502 25999TIP3 H148896 6.414 0.505 13.376 -0.5829 -1.0036 0.5042 25999TIP3 H248897 6.308 0.453 13.472 -0.4250 -0.1699 1.1489 26000TIP3 OH248898 10.918 2.318 13.077 0.3088 0.4143 -0.3116 26000TIP3 H148899 10.928 2.314 13.172 -1.5545 2.3529 0.0486 26000TIP3 H248900 10.968 2.396 13.051 -2.0644 2.0075 -0.3539 26001TIP3 OH248901 8.024 3.466 14.579 -0.1510 -0.1352 0.0857 26001TIP3 H148902 7.956 3.400 14.589 1.1250 -1.2512 1.6902 26001TIP3 H248903 8.028 3.510 14.664 0.2138 0.8590 -0.4224 26002TIP3 OH248904 9.441 10.729 1.616 0.5334 -0.7480 0.3771 26002TIP3 H148905 9.362 10.783 1.612 1.1386 0.2493 1.3490 26002TIP3 H248906 9.497 10.763 1.547 0.7408 -0.4001 0.7113 26003TIP3 OH248907 5.608 6.417 0.831 -0.0451 0.2445 -0.4378 26003TIP3 H148908 5.618 6.488 0.768 -2.1268 0.7308 -0.2980 26003TIP3 H248909 5.620 6.458 0.916 2.3742 -0.3360 -0.4494 26004TIP3 OH248910 1.829 1.644 15.294 0.4890 0.4746 -0.6683 26004TIP3 H148911 1.738 1.671 15.307 0.5492 -0.1127 1.3003 26004TIP3 H248912 1.858 1.693 15.217 -0.9463 2.0735 -0.2543 26005TIP3 OH248913 1.041 11.887 12.334 -0.1955 0.1453 0.4411 26005TIP3 H148914 1.070 11.951 12.399 -1.5573 0.7831 0.4315 26005TIP3 H248915 0.967 11.928 12.290 0.0365 -0.7154 -0.8002 26006TIP3 OH248916 6.720 2.043 2.414 0.1459 -0.0152 0.1733 26006TIP3 H148917 6.682 2.103 2.478 0.8207 -0.5823 1.1296 26006TIP3 H248918 6.655 2.038 2.344 0.1477 1.9585 -0.0237 26007TIP3 OH248919 10.659 9.926 11.080 -0.1247 0.2779 0.2942 26007TIP3 H148920 10.574 9.881 11.075 -0.4292 0.9685 -1.6054 26007TIP3 H248921 10.694 9.920 10.991 1.2617 1.0832 0.7598 26008TIP3 OH248922 4.471 3.570 10.054 0.2816 -0.3578 0.4825 26008TIP3 H148923 4.437 3.658 10.038 2.3320 0.3705 -0.1622 26008TIP3 H248924 4.476 3.563 10.150 2.0661 1.0717 0.5392 26009TIP3 OH248925 5.068 7.142 14.841 -0.2302 -0.0556 -0.0360 26009TIP3 H148926 5.105 7.166 14.757 -1.7927 1.3831 -0.3652 26009TIP3 H248927 5.065 7.046 14.839 2.1378 -0.1736 -0.5028 26010TIP3 OH248928 9.589 5.986 3.943 0.3635 0.3389 -0.5153 26010TIP3 H148929 9.676 5.983 3.901 0.3570 -0.7626 -0.4897 26010TIP3 H248930 9.574 5.896 3.972 -0.7598 0.5359 -0.4486 26011TIP3 OH248931 9.253 7.831 0.516 0.1221 0.0890 -0.0689 26011TIP3 H148932 9.308 7.894 0.563 0.6170 0.7312 -1.4739 26011TIP3 H248933 9.164 7.865 0.526 -0.0510 -0.8150 1.9901 26012TIP3 OH248934 3.773 8.566 13.134 -0.4211 -0.0429 -0.8112 26012TIP3 H148935 3.829 8.642 13.120 0.2910 -0.8418 -2.6121 26012TIP3 H248936 3.814 8.519 13.206 -0.2167 0.6745 -0.4468 26013TIP3 OH248937 9.476 3.273 10.606 -0.2653 0.1075 0.4661 26013TIP3 H148938 9.476 3.365 10.582 -1.9416 0.3706 1.2682 26013TIP3 H248939 9.565 3.255 10.634 1.1605 0.4174 -3.3275 26014TIP3 OH248940 8.674 11.962 14.360 -0.5947 -0.1231 -0.5568 26014TIP3 H148941 8.763 11.937 14.332 0.3860 0.0148 2.1179 26014TIP3 H248942 8.646 12.026 14.295 2.5419 2.1396 0.0538 26015TIP3 OH248943 4.554 1.835 0.010 0.2085 0.0117 0.2364 26015TIP3 H148944 4.621 1.880 15.421 -0.5900 0.6954 -0.2357 26015TIP3 H248945 4.487 1.812 15.407 0.2620 -1.2237 0.5901 26016TIP3 OH248946 10.996 0.630 14.089 0.4899 -0.0595 -0.9094 26016TIP3 H148947 11.049 0.615 14.167 0.4834 1.2764 -0.6229 26016TIP3 H248948 11.039 0.703 14.045 -0.5287 0.3833 -1.2008 26017TIP3 OH248949 0.227 7.584 13.160 0.4969 0.1707 0.0721 26017TIP3 H148950 0.137 7.573 13.191 1.0817 0.8318 2.1883 26017TIP3 H248951 0.227 7.546 13.072 -1.8601 0.2575 -0.0295 26018TIP3 OH248952 9.813 10.070 9.806 0.6887 0.2060 0.1377 26018TIP3 H148953 9.765 9.991 9.782 0.7100 0.0737 0.5228 26018TIP3 H248954 9.792 10.133 9.737 1.6911 -0.5326 -0.8805 26019TIP3 OH248955 0.369 11.456 13.986 0.2284 0.2106 -0.7116 26019TIP3 H148956 0.277 11.428 13.983 0.3959 -0.3378 -0.9818 26019TIP3 H248957 0.382 11.505 13.905 -0.2894 1.8426 0.1487 26020TIP3 OH248958 9.564 5.426 4.001 0.6205 -0.3719 -0.0067 26020TIP3 H148959 9.566 5.398 4.092 -1.0893 -1.1926 -0.1798 26020TIP3 H248960 9.655 5.451 3.982 0.7220 1.3853 2.3488 26021TIP3 OH248961 10.758 2.462 0.706 1.0192 0.6345 0.0127 26021TIP3 H148962 10.836 2.498 0.665 0.0785 0.1980 -2.3053 26021TIP3 H248963 10.686 2.516 0.672 0.0854 -0.3514 0.3766 26022TIP3 OH248964 7.073 4.450 12.685 -0.2474 0.2407 -0.2012 26022TIP3 H148965 6.992 4.424 12.729 -0.5809 0.6198 -0.5781 26022TIP3 H248966 7.119 4.506 12.748 -0.1369 -0.2141 0.1243 26023TIP3 OH248967 4.945 3.789 15.193 -0.4641 0.0535 0.7486 26023TIP3 H148968 4.970 3.813 15.282 1.4173 -0.2531 0.3469 26023TIP3 H248969 5.013 3.727 15.165 -1.3377 -0.2936 -0.7020 26024TIP3 OH248970 10.301 5.597 13.966 0.0176 0.1053 -0.2511 26024TIP3 H148971 10.224 5.654 13.967 -1.6420 -1.9959 0.8979 26024TIP3 H248972 10.287 5.538 13.892 -0.1016 -1.0373 0.6520 26025TIP3 OH248973 11.129 4.305 13.846 0.2134 0.0929 0.4696 26025TIP3 H148974 11.133 4.251 13.925 2.3793 -1.1722 -0.3809 26025TIP3 H248975 11.058 4.267 13.794 -0.2826 0.0250 1.1858 26026TIP3 OH248976 9.934 1.247 15.198 0.4421 0.5952 0.3838 26026TIP3 H148977 10.026 1.245 15.172 0.1576 0.1186 -0.6786 26026TIP3 H248978 9.936 1.253 15.293 1.5639 2.0226 0.3088 26027TIP3 OH248979 8.277 3.079 12.071 -0.0194 0.4240 -0.2256 26027TIP3 H148980 8.334 3.033 12.132 -0.2287 -0.8588 -0.9508 26027TIP3 H248981 8.193 3.085 12.116 -0.6289 -1.9314 -0.9368 26028TIP3 OH248982 0.736 8.074 1.082 0.3045 0.1192 -0.0753 26028TIP3 H148983 0.752 7.995 1.031 -0.5227 -0.6873 0.8899 26028TIP3 H248984 0.752 8.146 1.020 0.7061 -0.7986 -1.0601 26029TIP3 OH248985 0.186 6.966 5.995 0.0556 0.1696 0.4592 26029TIP3 H148986 0.204 7.040 6.052 -0.1933 0.0887 0.6478 26029TIP3 H248987 0.096 6.940 6.017 0.2046 -0.3035 0.5313 26030TIP3 OH248988 2.177 0.310 0.752 0.0381 -0.0823 -0.1713 26030TIP3 H148989 2.105 0.253 0.724 -1.0568 0.6478 1.0473 26030TIP3 H248990 2.206 0.273 0.835 0.3554 0.2562 -0.1303 26031TIP3 OH248991 7.108 2.108 12.772 -0.3319 -0.6633 -0.3577 26031TIP3 H148992 7.186 2.159 12.747 -0.4148 -1.0964 -1.5799 26031TIP3 H248993 7.042 2.174 12.795 0.6383 -0.2921 1.6146 26032TIP3 OH248994 10.264 2.662 15.452 0.7412 0.1965 0.1149 26032TIP3 H148995 10.295 2.620 0.071 0.1519 -0.1949 0.1452 26032TIP3 H248996 10.219 2.741 0.021 1.3842 0.5832 0.0933 26033TIP3 OH248997 3.597 4.039 12.596 -0.1644 -0.2695 0.0944 26033TIP3 H148998 3.531 3.971 12.608 -0.1507 -0.5372 -1.1801 26033TIP3 H248999 3.551 4.121 12.615 -0.7277 -0.4963 -0.2764 26034TIP3 OH249000 4.389 10.139 10.367 0.4880 -0.4273 -0.6454 26034TIP3 H149001 4.334 10.099 10.300 1.4896 1.3099 -2.6465 26034TIP3 H249002 4.478 10.114 10.343 0.8562 0.0428 0.1729 26035TIP3 OH249003 4.919 9.010 2.030 -0.0992 0.3300 -0.1040 26035TIP3 H149004 4.886 8.994 2.118 2.3393 0.4675 0.9079 26035TIP3 H249005 4.986 9.078 2.041 0.9463 -0.3195 -1.9053 26036TIP3 OH249006 6.465 0.706 3.517 0.3573 0.4241 -0.7700 26036TIP3 H149007 6.510 0.790 3.524 -2.8780 2.3957 -1.2258 26036TIP3 H249008 6.468 0.684 3.424 -0.4034 1.0754 -0.9596 26037TIP3 OH249009 0.914 12.076 4.407 0.9804 -0.3579 0.2013 26037TIP3 H149010 0.826 12.110 4.394 1.4782 0.5948 -0.8411 26037TIP3 H249011 0.901 11.988 4.441 -0.3656 -0.0649 0.4859 26038TIP3 OH249012 10.775 7.315 11.211 -0.2844 -0.1767 0.3101 26038TIP3 H149013 10.723 7.318 11.131 0.9690 -0.9237 -0.5561 26038TIP3 H249014 10.830 7.393 11.206 -1.3585 0.6831 1.2886 26039TIP3 OH249015 4.471 1.900 0.800 0.4706 1.1448 -0.2503 26039TIP3 H149016 4.498 1.922 0.889 -2.4809 -2.0058 1.6547 26039TIP3 H249017 4.415 1.973 0.773 -2.2467 0.2076 2.4112 26040TIP3 OH249018 9.363 0.953 0.271 0.5838 0.2539 0.2681 26040TIP3 H149019 9.296 1.020 0.259 -0.1195 -0.4341 0.2449 26040TIP3 H249020 9.351 0.922 0.361 -0.1073 -0.8879 -0.1916 26041TIP3 OH249021 3.338 4.226 11.253 0.4434 0.3721 0.3083 26041TIP3 H149022 3.334 4.310 11.298 0.6338 0.7871 -0.4245 26041TIP3 H249023 3.248 4.208 11.225 0.2138 -0.1773 1.3447 26042TIP3 OH249024 4.944 10.417 3.322 0.0701 0.5849 0.3840 26042TIP3 H149025 4.988 10.387 3.401 -2.3490 0.2155 1.6794 26042TIP3 H249026 4.859 10.448 3.352 -0.1934 2.2637 -1.8490 26043TIP3 OH249027 11.984 6.096 2.328 0.1005 0.1117 0.0605 26043TIP3 H149028 12.000 6.036 2.401 -0.0573 -0.3179 -0.2529 26043TIP3 H249029 12.011 6.181 2.361 1.4230 -0.3050 0.1282 26044TIP3 OH249030 3.034 2.338 1.746 0.2377 -0.5397 0.5517 26044TIP3 H149031 3.009 2.278 1.675 0.6592 0.3620 -0.3815 26044TIP3 H249032 2.951 2.362 1.787 -0.2478 0.4716 -0.9209 26045TIP3 OH249033 0.150 6.339 11.582 -0.0281 0.4523 -0.3260 26045TIP3 H149034 0.098 6.411 11.617 -0.6473 -0.4526 0.6745 26045TIP3 H249035 0.182 6.291 11.659 -1.8076 -1.8503 -0.8865 26046TIP3 OH249036 0.784 7.865 14.192 -0.2932 0.8287 -0.0373 26046TIP3 H149037 0.792 7.953 14.156 0.1565 0.6526 -0.3752 26046TIP3 H249038 0.874 7.837 14.207 -0.3731 -0.0520 -1.0936 26047TIP3 OH249039 4.932 2.226 1.968 -0.3420 0.3257 -0.3527 26047TIP3 H149040 4.983 2.272 1.903 1.5293 -0.0962 0.7477 26047TIP3 H249041 4.888 2.156 1.920 2.6940 -1.3372 -0.9098 26048TIP3 OH249042 5.403 7.484 0.179 0.0697 -0.5627 0.3821 26048TIP3 H149043 5.345 7.553 0.210 2.1220 2.8504 -2.5767 26048TIP3 H249044 5.383 7.475 0.086 1.6799 -2.0507 0.1152 26049TIP3 OH249045 0.903 8.233 1.279 0.0880 -0.4132 0.2353 26049TIP3 H149046 0.917 8.165 1.344 0.4779 -0.1612 0.4208 26049TIP3 H249047 0.882 8.186 1.198 3.7755 -0.9632 -0.5791 26050TIP3 OH249048 11.800 10.938 9.425 -0.3432 -0.5270 0.8776 26050TIP3 H149049 11.864 10.894 9.480 1.8660 -1.7293 -2.3719 26050TIP3 H249050 11.739 10.869 9.399 -0.9490 -0.1258 1.2043 26051TIP3 OH249051 0.178 7.904 5.478 0.4592 0.1571 -0.0978 26051TIP3 H149052 0.221 7.987 5.496 0.1726 0.1177 0.8190 26051TIP3 H249053 0.228 7.839 5.528 0.9583 -0.3060 -1.1604 26052TIP3 OH249054 3.010 5.420 14.275 0.1553 0.5436 -0.2761 26052TIP3 H149055 3.079 5.486 14.269 0.9822 -0.1445 1.2019 26052TIP3 H249056 3.043 5.356 14.338 -2.7397 1.3091 2.2497 26053TIP3 OH249057 3.060 5.014 11.021 0.0017 0.1609 0.2403 26053TIP3 H149058 3.020 5.101 11.023 0.0430 0.1656 1.0695 26053TIP3 H249059 3.146 5.026 11.061 -0.2548 -0.3845 0.9734 26054TIP3 OH249060 3.254 8.333 15.293 0.1128 -0.5519 -0.3786 26054TIP3 H149061 3.174 8.294 15.330 -0.7795 -0.8361 -2.4942 26054TIP3 H249062 3.241 8.427 15.303 0.2377 -0.6386 0.6975 26055TIP3 OH249063 4.693 4.717 13.040 0.1211 -0.7459 0.3793 26055TIP3 H149064 4.729 4.720 12.951 0.5488 -0.6096 0.5518 26055TIP3 H249065 4.639 4.796 13.047 -0.5837 -1.1903 -0.0352 26056TIP3 OH249066 3.373 1.614 10.790 -0.0574 0.0065 -0.2666 26056TIP3 H149067 3.324 1.694 10.777 -0.5085 -0.3449 -0.7657 26056TIP3 H249068 3.415 1.625 10.876 0.1688 0.9085 -0.4850 26057TIP3 OH249069 4.084 7.450 14.660 -0.0167 -0.2051 -0.5636 26057TIP3 H149070 4.013 7.443 14.596 0.5085 1.1643 -1.3300 26057TIP3 H249071 4.065 7.381 14.724 -0.3145 -1.9216 -2.3989 26058TIP3 OH249072 3.446 2.131 3.255 -0.6948 0.0467 -0.2296 26058TIP3 H149073 3.441 2.191 3.180 -1.0610 1.6626 1.0214 26058TIP3 H249074 3.540 2.119 3.270 -0.6167 0.4119 -0.4220 26059TIP3 OH249075 4.184 3.917 12.576 0.0461 -0.2636 0.3185 26059TIP3 H149076 4.277 3.894 12.569 -0.3653 -2.0073 0.2442 26059TIP3 H249077 4.139 3.833 12.583 -1.5849 0.5382 -0.1867 26060TIP3 OH249078 11.221 4.029 1.073 0.3142 -0.0543 0.0633 26060TIP3 H149079 11.169 3.994 1.000 1.1046 1.9373 -1.5426 26060TIP3 H249080 11.305 3.983 1.066 0.3471 0.0449 -0.2293 26061TIP3 OH249081 7.198 10.334 5.200 0.0420 0.1025 0.6477 26061TIP3 H149082 7.157 10.420 5.216 1.5682 1.0851 -0.4857 26061TIP3 H249083 7.195 10.324 5.105 -1.3218 -1.7654 0.8376 26062TIP3 OH249084 7.718 5.056 11.136 0.0032 0.1266 -0.0489 26062TIP3 H149085 7.708 5.127 11.073 -0.4626 0.8134 0.7770 26062TIP3 H249086 7.679 5.089 11.216 -1.0121 -1.3810 0.1309 26063TIP3 OH249087 2.950 2.735 10.819 -0.5963 0.2023 0.2314 26063TIP3 H149088 2.936 2.731 10.913 0.0915 -1.1999 0.2878 26063TIP3 H249089 2.864 2.715 10.781 -0.7158 0.0820 0.5606 26064TIP3 OH249090 4.726 10.830 4.949 -0.6899 0.2136 -0.6892 26064TIP3 H149091 4.812 10.845 4.911 -0.7265 -0.4908 -1.0612 26064TIP3 H249092 4.678 10.782 4.882 -0.4849 -1.8344 0.5551 26065TIP3 OH249093 5.399 8.344 14.349 0.0909 0.2749 0.3947 26065TIP3 H149094 5.477 8.291 14.333 0.5584 1.1183 -0.1588 26065TIP3 H249095 5.423 8.399 14.424 -0.2298 0.0371 0.6749 26066TIP3 OH249096 10.243 4.245 4.184 0.7942 0.3033 -0.3486 26066TIP3 H149097 10.256 4.227 4.277 -2.5573 1.3371 0.4614 26066TIP3 H249098 10.283 4.330 4.170 0.6132 0.5115 0.3651 26067TIP3 OH249099 9.579 1.861 12.630 0.0521 -0.1344 -0.1857 26067TIP3 H149100 9.602 1.826 12.716 -1.5282 -0.6776 0.0446 26067TIP3 H249101 9.655 1.840 12.575 1.0709 0.1938 1.0454 26068TIP3 OH249102 1.696 5.156 13.285 0.1666 -0.0893 0.1288 26068TIP3 H149103 1.645 5.202 13.218 -0.2867 -1.9728 -0.9140 26068TIP3 H249104 1.635 5.092 13.321 1.3831 -1.5104 -0.2127 26069TIP3 OH249105 2.279 0.873 1.760 -0.4635 0.3383 0.1383 26069TIP3 H149106 2.353 0.818 1.733 0.5297 1.4523 0.4887 26069TIP3 H249107 2.207 0.811 1.771 -0.5375 -0.4391 -3.3575 26070TIP3 OH249108 5.219 6.281 4.162 -1.1894 0.8277 -0.0228 26070TIP3 H149109 5.151 6.312 4.102 -3.3843 1.4942 2.5845 26070TIP3 H249110 5.170 6.242 4.235 1.3169 -0.2784 1.1834 26071TIP3 OH249111 0.899 2.610 12.800 -0.2018 0.2121 0.4642 26071TIP3 H149112 0.980 2.575 12.836 0.7299 -0.0208 -1.7409 26071TIP3 H249113 0.875 2.681 12.860 2.4804 1.3516 0.3235 26072TIP3 OH249114 3.708 11.258 11.561 0.0163 0.1110 -0.0216 26072TIP3 H149115 3.645 11.296 11.500 0.8342 0.5268 -0.6258 26072TIP3 H249116 3.755 11.192 11.510 -0.0040 -0.2813 0.4578 26073TIP3 OH249117 2.358 2.883 3.861 -0.6645 0.4699 -0.4101 26073TIP3 H149118 2.390 2.793 3.857 0.3074 0.7883 0.0859 26073TIP3 H249119 2.328 2.902 3.772 -1.1453 -0.4318 -0.4512 26074TIP3 OH249120 4.319 10.055 3.754 0.0571 0.3091 0.5253 26074TIP3 H149121 4.344 9.987 3.816 -0.1833 1.4183 1.8866 26074TIP3 H249122 4.264 10.115 3.804 0.5222 1.6909 -0.5469 26075TIP3 OH249123 7.692 8.098 9.854 -0.1632 -1.2814 0.1386 26075TIP3 H149124 7.738 8.178 9.878 -1.2613 -0.4809 -0.2838 26075TIP3 H249125 7.684 8.104 9.758 -0.5419 -1.7189 0.1404 26076TIP3 OH249126 3.377 9.072 13.510 -0.0868 0.1407 -0.2204 26076TIP3 H149127 3.388 9.133 13.583 -0.5910 -1.3347 1.1448 26076TIP3 H249128 3.302 9.107 13.461 0.7579 1.5881 -0.5161 26077TIP3 OH249129 1.997 0.565 10.067 0.7165 0.3011 0.3996 26077TIP3 H149130 2.004 0.472 10.046 -0.1589 0.0702 1.0779 26077TIP3 H249131 2.088 0.596 10.069 1.0874 -0.7860 1.2465 26078TIP3 OH249132 8.973 4.114 11.264 0.5871 0.6367 -0.0372 26078TIP3 H149133 8.914 4.170 11.214 2.1492 1.8419 -0.6062 26078TIP3 H249134 8.960 4.141 11.355 -0.7342 -0.1035 0.0206 26079TIP3 OH249135 1.985 7.237 2.702 -0.2038 -0.0282 0.1638 26079TIP3 H149136 1.931 7.224 2.780 -0.4406 0.0000 0.0059 26079TIP3 H249137 2.054 7.171 2.709 -0.2614 -0.0682 0.3625 26080TIP3 OH249138 8.007 2.632 14.653 -0.2373 -0.1839 0.7445 26080TIP3 H149139 8.002 2.724 14.678 -0.9239 0.0976 -0.3797 26080TIP3 H249140 7.938 2.621 14.588 0.0257 -1.4309 0.6519 26081TIP3 OH249141 3.365 9.231 13.761 -0.1192 -0.7743 0.0784 26081TIP3 H149142 3.400 9.320 13.765 1.3917 -1.1646 -2.4086 26081TIP3 H249143 3.299 9.228 13.830 0.4874 1.9473 0.8905 26082TIP3 OH249144 1.346 6.198 0.123 0.0470 0.1634 0.0431 26082TIP3 H149145 1.331 6.229 0.034 0.2936 1.7074 0.5182 26082TIP3 H249146 1.265 6.216 0.169 -0.0803 -0.6372 0.1592 26083TIP3 OH249147 9.708 10.806 1.592 -0.0536 -0.4595 0.1122 26083TIP3 H149148 9.770 10.873 1.563 -1.1035 1.2286 1.6045 26083TIP3 H249149 9.737 10.784 1.681 -1.4478 0.2573 0.7846 26084TIP3 OH249150 8.314 2.754 10.632 -0.0765 0.1053 0.1153 26084TIP3 H149151 8.233 2.759 10.683 -0.8169 -0.8025 -0.9365 26084TIP3 H249152 8.284 2.747 10.541 1.1086 -2.2927 -0.1609 26085TIP3 OH249153 1.004 8.316 13.945 -0.1045 -0.2523 0.3642 26085TIP3 H149154 1.093 8.344 13.966 0.0707 0.0659 -0.7361 26085TIP3 H249155 0.953 8.397 13.943 -0.8427 -0.5754 2.7311 26086TIP3 OH249156 12.022 0.636 3.221 0.1410 0.0315 0.3993 26086TIP3 H149157 11.929 0.624 3.239 0.2284 -0.2449 0.6716 26086TIP3 H249158 12.047 0.712 3.274 -0.1436 0.7005 -0.4098 26087TIP3 OH249159 3.097 0.932 6.229 0.2521 -0.3670 0.1808 26087TIP3 H149160 3.008 0.956 6.203 -0.2031 -2.4482 -0.2870 26087TIP3 H249161 3.130 1.011 6.273 -2.8754 -0.4528 3.1638 26088TIP3 OH249162 5.728 1.490 15.256 0.0429 0.1268 0.2059 26088TIP3 H149163 5.674 1.536 15.322 -0.8595 2.1069 -1.7645 26088TIP3 H249164 5.677 1.496 15.176 1.1743 -2.0920 -0.7647 26089TIP3 OH249165 0.782 12.105 13.302 -0.0058 -0.5958 0.5310 26089TIP3 H149166 0.783 0.012 13.211 -0.6444 3.5113 1.7018 26089TIP3 H249167 0.845 0.038 13.347 -2.5238 0.2720 3.3025 26090TIP3 OH249168 3.502 7.476 14.721 0.2026 -0.1816 -0.0616 26090TIP3 H149169 3.502 7.569 14.743 -0.3961 0.1347 -1.2486 26090TIP3 H249170 3.429 7.440 14.770 -0.9175 0.4383 -1.2003 26091TIP3 OH249171 9.829 7.674 11.546 -0.5555 -0.3961 1.4308 26091TIP3 H149172 9.742 7.642 11.521 -0.8570 1.2927 0.1113 26091TIP3 H249173 9.858 7.613 11.614 -1.9973 -2.0567 0.6424 26092TIP3 OH249174 1.334 7.510 12.441 -0.4148 0.1486 0.1707 26092TIP3 H149175 1.302 7.547 12.523 0.8234 0.3130 0.5925 26092TIP3 H249176 1.260 7.521 12.380 -1.7623 -0.9941 1.5264 26093TIP3 OH249177 9.585 9.441 12.491 -0.1240 -0.0474 -0.0967 26093TIP3 H149178 9.602 9.370 12.429 0.3768 -0.3832 0.4262 26093TIP3 H249179 9.513 9.490 12.451 -0.8724 -1.1797 -0.1867 26094TIP3 OH249180 5.275 9.368 3.864 0.3514 -0.3150 0.6797 26094TIP3 H149181 5.295 9.452 3.904 -0.5547 0.1477 0.1884 26094TIP3 H249182 5.259 9.310 3.939 0.2699 0.1281 1.0117 26095TIP3 OH249183 7.840 1.643 11.356 -0.4198 -0.6046 0.0778 26095TIP3 H149184 7.766 1.583 11.360 0.4604 -1.7699 -0.5362 26095TIP3 H249185 7.893 1.622 11.432 -0.8428 0.4390 0.6888 26096TIP3 OH249186 1.759 1.797 11.705 0.1324 -0.4206 -0.1716 26096TIP3 H149187 1.698 1.822 11.776 0.0543 0.7858 -0.6362 26096TIP3 H249188 1.783 1.707 11.725 0.0708 -0.1223 1.3745 26097TIP3 OH249189 5.285 9.591 10.232 -0.5830 0.5937 -0.3607 26097TIP3 H149190 5.299 9.535 10.309 -1.6174 1.5087 0.5148 26097TIP3 H249191 5.371 9.594 10.189 0.5852 1.6647 1.8557 26098TIP3 OH249192 2.530 2.177 2.785 0.0250 0.2546 -0.1280 26098TIP3 H149193 2.568 2.106 2.734 1.0326 -1.4544 2.7474 26098TIP3 H249194 2.445 2.142 2.814 0.9560 -0.3144 2.1342 26099TIP3 OH249195 9.338 1.972 12.736 0.2518 0.2013 -0.8511 26099TIP3 H149196 9.262 1.940 12.687 -0.9857 1.2063 0.3061 26099TIP3 H249197 9.413 1.931 12.694 -0.9305 -0.8559 -2.0311 26100TIP3 OH249198 9.739 8.302 5.705 0.5532 0.1098 -0.1094 26100TIP3 H149199 9.735 8.385 5.753 -0.1427 0.2738 -0.4523 26100TIP3 H249200 9.715 8.236 5.770 -0.1008 0.3033 -0.1496 26101TIP3 OH249201 8.429 1.797 1.827 -0.1465 -0.2592 -0.3314 26101TIP3 H149202 8.477 1.747 1.761 -0.1594 -0.8834 0.1215 26101TIP3 H249203 8.494 1.815 1.895 0.3372 1.9362 -1.3048 26102TIP3 OH249204 10.789 2.987 4.002 -0.2467 0.1474 -0.6885 26102TIP3 H149205 10.881 2.978 4.030 0.7547 0.7437 -3.4239 26102TIP3 H249206 10.743 2.920 4.051 2.0102 -1.3994 -0.5020 26103TIP3 OH249207 11.440 2.533 15.285 -0.4715 0.4817 0.0138 26103TIP3 H149208 11.448 2.521 15.380 -2.0643 0.6852 0.2004 26103TIP3 H249209 11.347 2.550 15.271 -0.7254 -2.0122 -1.8750 26104TIP3 OH249210 0.664 12.123 11.522 0.1517 -0.1508 -0.4525 26104TIP3 H149211 0.575 12.110 11.554 0.5440 -0.9129 0.3438 26104TIP3 H249212 0.686 12.041 11.478 1.2348 -0.8042 1.2375 26105TIP3 OH249213 10.540 3.821 2.467 -0.3802 -0.2904 0.4835 26105TIP3 H149214 10.537 3.730 2.436 1.2506 -0.9095 1.9786 26105TIP3 H249215 10.504 3.817 2.556 -0.4743 0.5570 0.4893 26106TIP3 OH249216 11.078 0.994 11.978 0.0403 0.2495 -0.4407 26106TIP3 H149217 10.997 0.983 12.027 -0.2071 -1.5265 -1.1676 26106TIP3 H249218 11.146 0.958 12.035 0.1103 0.3958 -0.4297 26107TIP3 OH249219 9.681 9.836 1.650 -0.3269 -0.4968 0.5203 26107TIP3 H149220 9.775 9.824 1.661 -0.6613 -2.4333 1.7720 26107TIP3 H249221 9.655 9.772 1.584 -0.9525 -1.0038 1.2337 26108TIP3 OH249222 9.839 7.582 0.881 0.5227 0.1297 -0.5269 26108TIP3 H149223 9.906 7.522 0.848 0.0316 -1.2321 0.8207 26108TIP3 H249224 9.771 7.525 0.915 1.3743 1.2652 3.6968 26109TIP3 OH249225 2.474 12.115 3.061 0.0977 0.0920 0.2778 26109TIP3 H149226 2.470 0.032 3.147 0.8373 -1.1991 0.9399 26109TIP3 H249227 2.427 12.032 3.071 -1.1801 0.6267 -0.9875 26110TIP3 OH249228 7.272 0.727 11.635 0.3167 0.2531 0.0707 26110TIP3 H149229 7.195 0.713 11.581 -0.9002 -1.4573 2.0759 26110TIP3 H249230 7.237 0.746 11.722 2.1629 0.3850 0.8343 26111TIP3 OH249231 10.717 4.544 3.456 -0.2297 0.0239 -0.1322 26111TIP3 H149232 10.785 4.508 3.400 -0.3172 2.1793 -1.7346 26111TIP3 H249233 10.637 4.499 3.430 -0.3984 1.4701 -2.3181 26112TIP3 OH249234 9.764 9.012 15.227 -0.3445 -0.0565 0.1564 26112TIP3 H149235 9.731 9.101 15.235 -1.7212 -0.3204 -1.8461 26112TIP3 H249236 9.686 8.958 15.218 0.4882 -1.3950 0.6895 26113TIP3 OH249237 10.758 7.638 2.592 -0.3772 0.3535 -0.5439 26113TIP3 H149238 10.689 7.593 2.543 -1.4836 0.2408 1.0151 26113TIP3 H249239 10.753 7.729 2.563 -1.3635 0.3940 -0.3041 26114TIP3 OH249240 10.918 10.939 5.468 -0.0396 0.0213 -0.2331 26114TIP3 H149241 10.887 11.013 5.415 -0.0952 -0.0429 -0.2904 26114TIP3 H249242 10.905 10.862 5.412 -1.1374 -0.1854 0.2889 26115TIP3 OH249243 3.579 1.993 11.072 0.5010 0.5788 -0.5945 26115TIP3 H149244 3.596 1.909 11.114 -1.0523 1.1420 1.2909 26115TIP3 H249245 3.620 2.057 11.129 -0.1202 1.2408 -0.8746 26116TIP3 OH249246 7.371 0.271 3.926 0.3004 0.6072 0.0010 26116TIP3 H149247 7.461 0.304 3.924 0.5661 -0.1225 -0.1087 26116TIP3 H249248 7.367 0.207 3.856 -0.0153 -0.0896 0.6369 26117TIP3 OH249249 1.279 1.433 10.775 -0.6406 -0.4913 0.0079 26117TIP3 H149250 1.257 1.522 10.800 -1.0305 -0.9742 1.4704 26117TIP3 H249251 1.248 1.379 10.847 -1.8317 -1.9751 -1.5285 26118TIP3 OH249252 11.364 7.255 4.820 0.1986 0.0238 0.5635 26118TIP3 H149253 11.436 7.286 4.874 0.4742 1.4467 -0.5406 26118TIP3 H249254 11.389 7.280 4.731 0.0592 -2.7657 -0.3655 26119TIP3 OH249255 3.292 1.979 9.989 0.4071 0.1697 0.2641 26119TIP3 H149256 3.275 1.896 10.033 0.7600 0.1678 0.4047 26119TIP3 H249257 3.306 1.955 9.897 -2.0936 0.3633 -0.2262 26120TIP3 OH249258 0.807 8.682 12.479 0.0162 -0.0296 0.1571 26120TIP3 H149259 0.716 8.710 12.478 0.0062 -0.0067 1.1254 26120TIP3 H249260 0.809 8.606 12.537 0.9375 1.1887 1.8039 26121TIP3 OH249261 9.439 0.805 12.070 0.0658 -0.5084 0.0440 26121TIP3 H149262 9.404 0.735 12.125 0.1385 0.6505 1.6030 26121TIP3 H249263 9.533 0.803 12.085 -0.0051 0.3792 0.6689 26122TIP3 OH249264 9.130 5.919 0.046 0.0739 -0.3040 -0.5340 26122TIP3 H149265 9.035 5.913 0.059 0.1285 -0.1242 -0.0053 26122TIP3 H249266 9.159 5.982 0.113 0.9395 -2.5380 1.3259 26123TIP3 OH249267 10.386 3.665 12.530 0.5212 -0.0462 -0.3168 26123TIP3 H149268 10.297 3.639 12.509 -0.5438 1.3768 2.0209 26123TIP3 H249269 10.404 3.739 12.472 1.7255 -2.5859 -3.4747 26124TIP3 OH249270 10.145 10.343 11.996 0.0068 -0.4266 -0.7233 26124TIP3 H149271 10.085 10.415 12.016 -0.8932 -1.2203 -0.4924 26124TIP3 H249272 10.127 10.277 12.063 1.1361 -0.6914 -0.6623 26125TIP3 OH249273 6.903 7.122 13.394 0.2794 -0.3326 0.2518 26125TIP3 H149274 6.842 7.114 13.468 -0.8840 -1.1806 -0.7649 26125TIP3 H249275 6.989 7.129 13.435 -0.4631 0.8868 1.7354 26126TIP3 OH249276 1.518 1.043 14.998 0.5054 -0.7550 0.1785 26126TIP3 H149277 1.448 1.007 15.052 -0.0330 -1.8583 -1.1736 26126TIP3 H249278 1.586 0.974 14.998 0.3431 -0.9364 -0.7975 26127TIP3 OH249279 5.392 1.415 13.459 0.1226 0.0310 0.1392 26127TIP3 H149280 5.454 1.440 13.528 -0.9917 0.3927 1.0303 26127TIP3 H249281 5.310 1.456 13.484 0.0257 1.4432 -2.1914 26128TIP3 OH249282 6.872 8.132 5.369 0.3460 0.2934 0.2618 26128TIP3 H149283 6.918 8.050 5.386 0.0368 -1.0377 -4.1878 26128TIP3 H249284 6.780 8.112 5.386 0.2865 -0.2673 -0.6915 26129TIP3 OH249285 11.484 1.694 14.284 -0.2263 -0.0193 -0.9654 26129TIP3 H149286 11.446 1.683 14.371 -0.7074 0.3414 -1.1229 26129TIP3 H249287 11.408 1.708 14.227 0.0324 -0.9080 -1.5493 26130TIP3 OH249288 11.093 5.554 15.124 0.0853 -0.0277 0.2585 26130TIP3 H149289 11.090 5.587 15.034 2.3749 -1.7303 -0.5433 26130TIP3 H249290 11.126 5.465 15.115 -1.2581 -0.8550 2.6932 26131TIP3 OH249291 2.873 8.136 0.978 -0.3315 -0.2876 0.1806 26131TIP3 H149292 2.939 8.078 1.013 0.0232 -0.2523 -0.4144 26131TIP3 H249293 2.857 8.200 1.048 1.7847 0.9682 -0.4030 26132TIP3 OH249294 8.712 4.194 11.160 0.2535 -0.4312 -0.8893 26132TIP3 H149295 8.676 4.232 11.080 0.0807 -0.4654 -0.8306 26132TIP3 H249296 8.639 4.144 11.197 -0.3052 1.1976 0.3203 26133TIP3 OH249297 6.144 7.015 12.446 0.1956 -0.0496 -0.0498 26133TIP3 H149298 6.171 7.060 12.526 -1.1057 0.2344 0.2572 26133TIP3 H249299 6.226 6.994 12.401 0.8924 1.0236 0.6774 26134TIP3 OH249300 10.821 5.885 13.977 0.0859 -0.0880 -0.7027 26134TIP3 H149301 10.789 5.802 13.942 -1.9077 -0.2644 1.2643 26134TIP3 H249302 10.741 5.931 14.004 1.3061 0.9120 1.4771 26135TIP3 OH249303 1.924 0.002 14.886 0.6813 -0.5541 0.5097 26135TIP3 H149304 1.967 0.039 14.809 -0.1429 -0.1597 0.2293 26135TIP3 H249305 1.992 0.003 14.954 1.3032 -0.5548 -0.0990 26136TIP3 OH249306 10.089 0.424 4.895 0.4052 -0.1663 -0.5162 26136TIP3 H149307 10.014 0.479 4.869 -0.3695 -0.8190 0.3087 26136TIP3 H249308 10.146 0.426 4.818 -0.6657 -0.0252 -1.3433 26137TIP3 OH249309 3.104 0.676 4.552 -0.2082 0.0956 0.2586 26137TIP3 H149310 3.118 0.607 4.618 -0.2907 0.7181 0.9465 26137TIP3 H249311 3.057 0.745 4.600 0.6791 1.0148 -0.1634 26138TIP3 OH249312 9.081 0.413 0.353 0.4544 -0.3301 0.2267 26138TIP3 H149313 9.075 0.347 0.284 2.5572 -1.0477 0.6412 26138TIP3 H249314 9.112 0.492 0.309 -0.3292 -0.1202 0.0278 26139TIP3 OH249315 1.925 6.898 13.716 -0.0906 -0.1432 0.1509 26139TIP3 H149316 1.916 6.955 13.793 1.6634 0.5128 -0.0841 26139TIP3 H249317 1.991 6.941 13.662 0.6071 -1.9276 -0.4909 26140TIP3 OH249318 9.258 8.110 1.677 -0.1395 -0.2894 -0.6911 26140TIP3 H149319 9.260 8.029 1.727 1.0275 -0.6673 -1.3055 26140TIP3 H249320 9.217 8.087 1.594 -1.8408 0.2799 -0.0581 26141TIP3 OH249321 2.132 11.031 5.863 -0.3391 0.9544 0.3458 26141TIP3 H149322 2.101 10.960 5.807 1.9928 0.6870 -0.6907 26141TIP3 H249323 2.057 11.091 5.869 -1.4458 -0.2202 -1.0065 26142TIP3 OH249324 4.265 5.187 13.834 -0.1335 -0.1871 -0.1974 26142TIP3 H149325 4.335 5.129 13.864 -0.4687 -0.7094 -0.4046 26142TIP3 H249326 4.188 5.130 13.829 -0.7166 0.5017 0.5946 26143TIP3 OH249327 11.126 2.878 9.806 -0.4559 0.3265 -0.3325 26143TIP3 H149328 11.188 2.833 9.748 -0.5336 3.8766 -3.6027 26143TIP3 H249329 11.157 2.858 9.894 3.6112 -0.4535 -1.7087 26144TIP3 OH249330 2.256 2.512 12.797 -0.1898 -0.1141 0.5824 26144TIP3 H149331 2.182 2.523 12.738 -0.6926 0.6167 1.3280 26144TIP3 H249332 2.333 2.510 12.739 -0.8696 -2.5563 -0.3427 26145TIP3 OH249333 6.821 1.723 13.540 0.0098 0.2132 0.2678 26145TIP3 H149334 6.747 1.782 13.557 0.0679 -0.2329 2.1961 26145TIP3 H249335 6.782 1.647 13.498 -0.4847 0.3559 0.4656 26146TIP3 OH249336 3.930 0.641 0.759 -0.0443 -0.3449 -0.2719 26146TIP3 H149337 3.894 0.570 0.705 1.1228 -1.8481 0.8327 26146TIP3 H249338 4.014 0.608 0.789 1.4094 2.2652 -1.1495 26147TIP3 OH249339 7.774 6.927 8.863 0.4158 -0.1957 0.0557 26147TIP3 H149340 7.701 6.976 8.825 0.3140 -0.7791 -0.5073 26147TIP3 H249341 7.779 6.959 8.954 1.4615 2.1285 -0.7381 26148TIP3 OH249342 4.115 2.919 10.860 -0.1604 -0.3586 -0.6880 26148TIP3 H149343 4.164 2.979 10.916 0.1670 -1.5588 0.3558 26148TIP3 H249344 4.072 2.859 10.920 -0.2598 -1.3432 -1.6905 26149TIP3 OH249345 11.564 12.046 15.315 0.2779 -0.3593 -0.3638 26149TIP3 H149346 11.529 0.001 15.273 -0.9116 -0.8048 -0.2636 26149TIP3 H249347 11.507 12.033 15.391 -0.1086 -1.8013 -0.8758 26150TIP3 OH249348 4.046 0.025 13.229 0.2162 0.0821 -0.1410 26150TIP3 H149349 3.954 0.039 13.252 -0.0068 -2.5319 0.8593 26150TIP3 H249350 4.095 0.069 13.298 -0.2912 0.4350 0.0011 26151TIP3 OH249351 10.085 10.282 1.897 -0.1614 0.0447 0.2783 26151TIP3 H149352 10.145 10.228 1.948 1.3561 -0.4833 -1.9001 26151TIP3 H249353 10.110 10.372 1.918 1.0606 -0.1689 -0.1465 26152TIP3 OH249354 7.946 9.141 4.753 -0.3381 -0.3253 0.2645 26152TIP3 H149355 7.946 9.230 4.788 0.0364 -0.4882 0.6969 26152TIP3 H249356 8.032 9.107 4.776 -0.1224 -0.4813 -0.7260 26153TIP3 OH249357 4.802 11.095 9.984 -0.0358 -0.3321 0.1140 26153TIP3 H149358 4.723 11.043 9.993 -0.3770 0.0779 -0.4656 26153TIP3 H249359 4.873 11.031 9.975 -0.5926 -0.7179 -1.9491 26154TIP3 OH249360 6.736 10.175 14.846 -0.5341 -0.1043 0.8207 26154TIP3 H149361 6.802 10.106 14.852 -0.0562 0.3113 0.4227 26154TIP3 H249362 6.659 10.139 14.890 -0.6869 -1.3436 -0.4137 26155TIP3 OH249363 5.613 1.778 13.499 -0.3319 -0.3381 -0.7762 26155TIP3 H149364 5.616 1.751 13.408 -0.0034 -0.8552 -0.6214 26155TIP3 H249365 5.671 1.716 13.544 1.0562 1.0933 -0.5199 26156TIP3 OH249366 11.944 8.752 5.525 -0.1091 -0.0960 0.5911 26156TIP3 H149367 11.863 8.706 5.549 -0.4893 0.3697 0.2143 26156TIP3 H249368 11.996 8.685 5.480 -0.8243 -0.0691 -0.3035 26157TIP3 OH249369 5.566 11.577 15.284 -0.9281 0.1256 0.5593 26157TIP3 H149370 5.630 11.515 15.248 0.4836 1.1639 1.1888 26157TIP3 H249371 5.505 11.592 15.212 0.1093 -0.1264 -0.4065 26158TIP3 OH249372 7.618 7.120 0.663 0.5941 -0.1158 0.7514 26158TIP3 H149373 7.683 7.097 0.730 1.8799 -0.9309 -0.7150 26158TIP3 H249374 7.545 7.158 0.713 1.6809 -0.2704 2.5622 26159TIP3 OH249375 3.008 2.143 11.657 -0.1810 0.4574 -0.6467 26159TIP3 H149376 3.076 2.211 11.650 -0.0659 0.2966 -1.0670 26159TIP3 H249377 2.944 2.166 11.590 -0.1884 0.1996 -0.7277 26160TIP3 OH249378 0.131 9.594 14.172 0.2573 -1.0247 0.4986 26160TIP3 H149379 0.098 9.635 14.253 1.5176 -0.4180 0.7449 26160TIP3 H249380 0.221 9.570 14.194 1.0383 0.2878 -1.0958 26161TIP3 OH249381 2.622 11.387 5.775 -0.0337 0.3564 0.0302 26161TIP3 H149382 2.594 11.378 5.684 0.8198 -0.4572 -0.1595 26161TIP3 H249383 2.715 11.366 5.774 0.1375 0.9885 0.9938 26162TIP3 OH249384 0.660 9.413 10.990 0.0102 -0.3795 0.0631 26162TIP3 H149385 0.655 9.438 10.898 -0.9367 -0.3926 0.0974 26162TIP3 H249386 0.610 9.480 11.037 0.5462 -0.3313 0.5789 26163TIP3 OH249387 6.963 5.077 13.590 -0.8590 0.3875 -0.0663 26163TIP3 H149388 6.941 5.101 13.680 1.9664 -0.7566 1.0599 26163TIP3 H249389 7.023 5.146 13.561 -2.1752 1.0496 -1.3499 26164TIP3 OH249390 1.379 9.440 14.904 0.2062 -0.2158 -0.4796 26164TIP3 H149391 1.428 9.492 14.968 0.2523 0.1823 -0.8271 26164TIP3 H249392 1.432 9.444 14.824 0.1387 -0.6864 -0.5479 26165TIP3 OH249393 4.652 3.630 4.274 0.1560 0.0445 0.5905 26165TIP3 H149394 4.713 3.701 4.294 -0.8856 1.0523 0.3047 26165TIP3 H249395 4.580 3.643 4.335 -0.3968 -0.3092 0.0213 26166TIP3 OH249396 11.447 11.423 15.281 -0.1267 -0.4994 -0.6290 26166TIP3 H149397 11.483 11.461 15.201 1.1869 -1.7657 -0.6743 26166TIP3 H249398 11.479 11.481 15.351 1.3773 -1.1447 -0.7488 26167TIP3 OH249399 1.555 1.874 1.956 0.2773 -0.0430 -0.5293 26167TIP3 H149400 1.583 1.805 1.896 1.8309 1.9777 -2.2946 26167TIP3 H249401 1.636 1.909 1.993 -0.5157 0.3239 0.9512 26168TIP3 OH249402 10.061 2.456 11.355 -0.5485 0.3720 -0.1944 26168TIP3 H149403 10.116 2.420 11.425 -0.3484 -0.5884 -0.8225 26168TIP3 H249404 9.976 2.470 11.397 -1.1014 -2.3002 -0.2380 26169TIP3 OH249405 6.418 11.110 0.019 0.2264 0.3222 -0.9051 26169TIP3 H149406 6.350 11.049 0.048 2.4046 -1.1828 1.5925 26169TIP3 H249407 6.433 11.167 0.094 2.1922 0.1136 -1.0897 26170TIP3 OH249408 4.045 11.803 0.165 0.5612 0.3127 0.1009 26170TIP3 H149409 4.065 11.853 0.086 -1.0442 0.1999 -0.4333 26170TIP3 H249410 4.106 11.729 0.163 2.3989 1.7645 0.4667 26171TIP3 OH249411 9.466 10.605 11.504 -0.0953 -0.7363 -0.0379 26171TIP3 H149412 9.448 10.642 11.591 -0.1896 0.1466 -0.4199 26171TIP3 H249413 9.489 10.514 11.521 -0.5685 -0.6997 0.8729 26172TIP3 OH249414 4.844 5.734 11.304 0.1942 0.6681 0.2286 26172TIP3 H149415 4.923 5.780 11.277 0.3881 0.7570 0.9218 26172TIP3 H249416 4.775 5.772 11.250 0.6642 0.3816 -0.5881 26173TIP3 OH249417 5.354 3.605 2.328 -0.0254 -0.5305 0.3600 26173TIP3 H149418 5.447 3.616 2.343 0.0553 0.4215 -0.7064 26173TIP3 H249419 5.318 3.580 2.414 1.2784 -1.5342 0.6326 26174TIP3 OH249420 6.270 2.700 1.428 0.7093 -0.0008 -0.2684 26174TIP3 H149421 6.341 2.675 1.486 0.7121 -0.3959 -0.4390 26174TIP3 H249422 6.201 2.732 1.487 0.6156 -0.6340 -0.0249 26175TIP3 OH249423 5.494 2.290 15.214 -0.1084 -0.2037 -0.3016 26175TIP3 H149424 5.423 2.295 15.278 0.7818 0.4373 0.6702 26175TIP3 H249425 5.566 2.339 15.254 0.5378 0.0662 -1.7274 26176TIP3 OH249426 4.672 9.482 1.470 0.3656 0.2519 -0.3727 26176TIP3 H149427 4.662 9.422 1.545 -0.5652 0.6424 -0.1675 26176TIP3 H249428 4.718 9.430 1.404 2.4159 0.2999 0.9268 26177TIP3 OH249429 3.657 1.765 4.146 -0.1101 0.0015 0.3791 26177TIP3 H149430 3.648 1.704 4.219 1.4792 -2.0921 -1.0553 26177TIP3 H249431 3.573 1.759 4.100 -0.0139 -1.0628 0.3195 26178TIP3 OH249432 12.113 2.204 14.028 -0.3272 0.1412 -0.2198 26178TIP3 H149433 12.069 2.206 14.114 -1.9261 0.7104 -1.0060 26178TIP3 H249434 12.094 2.117 13.994 1.9622 -0.8192 0.7659 26179TIP3 OH249435 7.745 11.590 14.677 -0.1995 0.1357 0.8178 26179TIP3 H149436 7.772 11.540 14.754 -0.5613 -1.6138 -0.1277 26179TIP3 H249437 7.796 11.553 14.605 -0.9007 0.7421 -0.0118 26180TIP3 OH249438 7.052 0.354 12.095 0.7961 -0.0444 0.1577 26180TIP3 H149439 7.099 0.279 12.133 1.1730 1.2366 2.3857 26180TIP3 H249440 7.120 0.419 12.079 0.3359 0.2194 -0.7666 26181TIP3 OH249441 3.824 0.004 11.317 0.7031 -0.0354 0.2284 26181TIP3 H149442 3.914 12.096 11.328 -0.0136 -3.0990 -1.4986 26181TIP3 H249443 3.813 0.015 11.223 -0.7077 0.4413 0.4126 26182TIP3 OH249444 4.187 5.578 1.433 0.4193 0.1818 -0.1832 26182TIP3 H149445 4.246 5.621 1.371 0.3250 1.9125 0.8538 26182TIP3 H249446 4.102 5.577 1.388 0.9419 -1.2659 -1.2132 26183TIP3 OH249447 4.081 0.283 4.958 0.1912 -0.8819 -0.8123 26183TIP3 H149448 4.102 0.309 5.047 0.1445 -1.2123 -0.7011 26183TIP3 H249449 4.165 0.272 4.914 0.2018 -0.1808 -0.9693 26184TIP3 OH249450 7.536 11.202 2.761 -0.0976 0.1249 0.2546 26184TIP3 H149451 7.597 11.253 2.814 0.2769 -1.0974 1.0473 26184TIP3 H249452 7.449 11.229 2.793 0.0633 0.7513 0.1832 26185TIP3 OH249453 6.503 9.561 11.988 -0.5934 0.0822 -0.2991 26185TIP3 H149454 6.483 9.643 11.942 1.9126 0.3068 -1.1435 26185TIP3 H249455 6.526 9.500 11.918 1.5322 -0.0926 0.4809 26186TIP3 OH249456 7.258 4.665 12.794 1.3003 -0.1457 0.3715 26186TIP3 H149457 7.222 4.721 12.863 0.9377 1.2676 -0.9163 26186TIP3 H249458 7.325 4.719 12.752 1.2463 -0.8401 -0.6228 26187TIP3 OH249459 9.801 6.065 3.781 -0.6156 -0.3337 0.0360 26187TIP3 H149460 9.874 6.005 3.793 -0.8481 -1.1891 -2.3171 26187TIP3 H249461 9.834 6.149 3.812 1.6878 -0.5380 -1.5666 26188TIP3 OH249462 4.334 11.840 4.726 -0.0818 -0.2341 -0.2681 26188TIP3 H149463 4.394 11.903 4.767 0.8629 -1.4767 0.3219 26188TIP3 H249464 4.281 11.807 4.799 0.9339 -1.7227 -0.1520 26189TIP3 OH249465 4.036 4.696 10.723 0.0421 -0.4956 0.1402 26189TIP3 H149466 4.100 4.626 10.711 0.1063 -0.1780 -1.7731 26189TIP3 H249467 4.081 4.761 10.776 0.5058 -1.2568 0.7006 26190TIP3 OH249468 3.165 10.518 2.594 -0.4864 0.3437 -0.9005 26190TIP3 H149469 3.080 10.477 2.612 -0.4413 -0.5335 -2.4549 26190TIP3 H249470 3.217 10.447 2.555 1.4704 0.4671 1.2602 26191TIP3 OH249471 1.803 10.649 13.891 -0.1741 -0.3884 0.2594 26191TIP3 H149472 1.732 10.591 13.864 2.1985 -2.4704 -2.2045 26191TIP3 H249473 1.881 10.593 13.889 1.8408 2.2132 0.8228 26192TIP3 OH249474 0.425 8.404 5.780 0.3642 0.0347 0.1538 26192TIP3 H149475 0.364 8.367 5.844 -0.5916 1.4360 0.1147 26192TIP3 H249476 0.439 8.494 5.810 -0.3433 0.8275 -1.7263 26193TIP3 OH249477 5.863 2.296 10.433 0.4899 -0.2545 -0.1759 26193TIP3 H149478 5.885 2.259 10.519 0.5594 2.0677 0.8847 26193TIP3 H249479 5.822 2.223 10.385 1.0784 -1.8007 1.5578 26194TIP3 OH249480 10.025 2.719 13.779 -0.2021 -0.1896 -0.2312 26194TIP3 H149481 10.084 2.794 13.782 -0.2115 -0.1969 0.6085 26194TIP3 H249482 10.081 2.645 13.760 -0.0377 -0.0980 -0.1098 26195TIP3 OH249483 3.031 3.090 10.111 0.5243 0.2170 0.6104 26195TIP3 H149484 3.050 3.073 10.019 0.1942 -1.4440 0.8248 26195TIP3 H249485 2.974 3.168 10.110 -0.3680 -0.4246 -0.6719 26196TIP3 OH249486 1.752 8.318 14.875 -0.3867 -0.3505 0.6038 26196TIP3 H149487 1.823 8.266 14.913 0.4987 -1.0887 -1.8604 26196TIP3 H249488 1.781 8.408 14.885 1.1772 -0.6513 -0.7145 26197TIP3 OH249489 6.894 1.785 14.286 0.0238 -0.7073 0.0264 26197TIP3 H149490 6.843 1.865 14.276 0.2056 -0.8257 -2.9706 26197TIP3 H249491 6.964 1.808 14.347 -1.1698 0.7358 0.9098 26198TIP3 OH249492 1.926 3.198 1.827 -0.1608 0.2541 0.3578 26198TIP3 H149493 1.842 3.240 1.809 -0.2659 -0.0206 0.1864 26198TIP3 H249494 1.909 3.142 1.902 -0.7283 -1.4754 -0.9802 26199TIP3 OH249495 6.081 0.442 10.759 0.1424 0.5685 0.2067 26199TIP3 H149496 6.073 0.384 10.683 2.1827 0.2340 0.1943 26199TIP3 H249497 6.020 0.405 10.823 1.0923 -1.3758 0.0584 26200TIP3 OH249498 0.571 8.340 4.494 -0.2784 0.5678 0.1997 26200TIP3 H149499 0.526 8.380 4.419 -2.2779 0.0255 1.0276 26200TIP3 H249500 0.600 8.413 4.548 -0.3151 0.9347 -0.2719 26201TIP3 OH249501 0.090 7.580 1.492 0.4934 -0.6195 -0.2345 26201TIP3 H149502 0.075 7.590 1.398 -0.6558 -1.7842 -0.2095 26201TIP3 H249503 0.116 7.488 1.502 0.5907 -0.5115 0.5923 26202TIP3 OH249504 11.402 8.001 13.168 0.0205 0.7556 0.5279 26202TIP3 H149505 11.467 8.002 13.238 -1.8754 0.1803 2.4063 26202TIP3 H249506 11.394 7.908 13.144 -1.5884 0.5046 1.8558 26203TIP3 OH249507 11.552 6.344 10.651 0.1178 0.4582 -0.1386 26203TIP3 H149508 11.522 6.360 10.741 -1.1659 0.5240 -0.5673 26203TIP3 H249509 11.642 6.312 10.662 0.7260 2.3920 1.0665 26204TIP3 OH249510 1.930 0.236 0.643 0.4484 -0.1723 -0.1350 26204TIP3 H149511 1.921 0.163 0.582 -0.5068 1.0818 -1.5827 26204TIP3 H249512 1.841 0.248 0.678 0.9168 -0.6530 1.2895 26205TIP3 OH249513 9.665 4.375 10.234 0.2406 0.5417 -0.2432 26205TIP3 H149514 9.716 4.455 10.220 -0.3564 0.8608 -0.6339 26205TIP3 H249515 9.631 4.353 10.147 2.2532 -1.4342 -0.6269 26206TIP3 OH249516 1.241 11.051 10.287 0.5702 0.0899 -0.6888 26206TIP3 H149517 1.326 11.024 10.251 -0.1885 -1.7388 -1.2314 26206TIP3 H249518 1.203 11.107 10.220 1.0156 0.2903 -0.7784 26207TIP3 OH249519 4.687 3.629 5.615 -0.3269 -0.5690 0.0405 26207TIP3 H149520 4.729 3.562 5.669 1.3393 0.8676 0.6540 26207TIP3 H249521 4.737 3.629 5.533 1.3323 1.4799 0.9531 26208TIP3 OH249522 3.745 3.929 2.834 -0.1007 -0.2107 0.3769 26208TIP3 H149523 3.697 3.931 2.751 0.1556 -1.5159 0.1656 26208TIP3 H249524 3.779 4.017 2.845 -0.2389 0.0107 -0.8542 26209TIP3 OH249525 7.935 10.743 4.376 -0.3989 0.5012 0.5528 26209TIP3 H149526 7.860 10.797 4.350 0.0962 1.7725 1.6694 26209TIP3 H249527 7.898 10.679 4.436 -0.5061 1.5603 1.6475 26210TIP3 OH249528 8.337 0.787 3.989 0.2781 0.0583 0.9100 26210TIP3 H149529 8.386 0.778 4.071 2.2732 0.5344 -0.1649 26210TIP3 H249530 8.272 0.854 4.008 -0.0579 -0.6578 2.4258 26211TIP3 OH249531 6.770 0.282 9.466 -0.1164 -0.2121 0.2385 26211TIP3 H149532 6.687 0.282 9.418 0.0668 0.6119 -0.0882 26211TIP3 H249533 6.834 0.315 9.403 0.2847 0.0578 0.7819 26212TIP3 OH249534 3.172 4.576 11.100 -0.5792 -0.2494 -0.1871 26212TIP3 H149535 3.156 4.590 11.193 -0.4964 -4.4503 0.6588 26212TIP3 H249536 3.261 4.543 11.095 -2.0695 -4.9180 -0.8434 26213TIP3 OH249537 2.756 2.360 0.040 0.0090 -0.2837 -0.3250 26213TIP3 H149538 2.690 2.424 0.011 -1.0718 -1.0273 0.4096 26213TIP3 H249539 2.839 2.407 0.033 -0.7328 1.1445 0.0326 26214TIP3 OH249540 4.305 9.005 6.942 0.1896 0.0633 -0.0259 26214TIP3 H149541 4.378 8.981 6.999 0.5802 0.1947 -0.4608 26214TIP3 H249542 4.310 9.101 6.935 0.2686 0.0329 -0.4358 26215TIP3 OH249543 3.101 7.402 12.896 -0.3045 0.1752 0.7724 26215TIP3 H149544 3.190 7.416 12.864 -0.8857 1.2074 -0.4825 26215TIP3 H249545 3.076 7.484 12.937 -1.0977 0.3391 0.0122 26216TIP3 OH249546 11.995 2.885 10.350 -0.2951 -0.2308 0.1952 26216TIP3 H149547 12.082 2.921 10.368 0.1137 -0.7287 -0.7205 26216TIP3 H249548 11.966 2.851 10.435 1.5327 -2.4400 0.0420 26217TIP3 OH249549 10.639 11.558 12.101 0.3916 0.3000 0.0160 26217TIP3 H149550 10.666 11.568 12.192 1.1982 -1.0882 -0.0590 26217TIP3 H249551 10.716 11.582 12.050 1.1483 -2.3360 -0.2139 26218TIP3 OH249552 1.470 6.522 12.578 -0.0468 -0.1447 0.4127 26218TIP3 H149553 1.491 6.447 12.633 1.3839 1.0668 1.5932 26218TIP3 H249554 1.544 6.529 12.518 1.4749 2.1243 2.3697 26219TIP3 OH249555 1.025 11.715 10.674 -0.3907 0.5398 -0.5617 26219TIP3 H149556 1.045 11.792 10.621 -0.0437 1.1102 0.3607 26219TIP3 H249557 0.930 11.709 10.673 -0.4050 0.7747 -0.9293 26220TIP3 OH249558 0.216 5.248 5.990 -0.0599 -0.4809 0.0333 26220TIP3 H149559 0.247 5.158 5.983 0.4070 -0.3385 0.2533 26220TIP3 H249560 0.133 5.241 6.036 -1.7291 -1.1429 -2.8076 26221TIP3 OH249561 10.538 2.223 10.949 -0.4584 -0.5089 -1.2529 26221TIP3 H149562 10.544 2.317 10.933 -3.2737 -0.3768 -2.0168 26221TIP3 H249563 10.607 2.185 10.895 1.1554 1.1029 -0.4490 26222TIP3 OH249564 9.470 1.374 10.875 -0.0992 0.5039 -0.2553 26222TIP3 H149565 9.547 1.431 10.880 -2.1588 3.4264 1.3505 26222TIP3 H249566 9.445 1.375 10.782 0.8626 0.8480 -0.5197 26223TIP3 OH249567 4.797 7.195 15.300 0.1961 -0.7279 -0.9691 26223TIP3 H149568 4.849 7.182 15.220 0.2363 -2.3276 -0.7123 26223TIP3 H249569 4.785 7.290 15.305 1.4383 -0.4767 -2.0794 26224TIP3 OH249570 6.758 10.254 10.704 0.0747 -0.0820 0.2698 26224TIP3 H149571 6.746 10.163 10.732 0.5171 -0.0923 0.4358 26224TIP3 H249572 6.674 10.295 10.720 -0.6198 -0.8287 -1.2306 26225TIP3 OH249573 9.174 3.789 1.174 0.5758 -0.3422 -0.5876 26225TIP3 H149574 9.201 3.817 1.086 0.0826 -0.1073 -0.6690 26225TIP3 H249575 9.252 3.798 1.227 1.3760 -2.1570 -1.3731 26226TIP3 OH249576 3.378 7.751 0.774 -0.0070 0.0059 -0.3790 26226TIP3 H149577 3.399 7.774 0.865 -0.6942 0.5637 -0.3488 26226TIP3 H249578 3.400 7.830 0.724 -1.8395 0.5794 -0.3587 26227TIP3 OH249579 0.733 0.776 3.213 -0.7282 -0.2914 -0.4429 26227TIP3 H149580 0.732 0.682 3.230 0.2789 -0.4848 -1.3893 26227TIP3 H249581 0.701 0.785 3.123 -3.0496 0.4851 0.3752 26228TIP3 OH249582 10.782 3.997 4.102 0.3900 -0.1876 0.1359 26228TIP3 H149583 10.710 3.973 4.160 -0.5647 -0.2982 -1.0352 26228TIP3 H249584 10.803 4.087 4.124 -1.7476 0.6873 -1.0506 26229TIP3 OH249585 6.604 1.866 4.147 -0.2792 -0.4034 0.1526 26229TIP3 H149586 6.589 1.776 4.174 -0.2252 -0.3764 0.2719 26229TIP3 H249587 6.556 1.919 4.211 1.3620 -0.2520 1.3286 26230TIP3 OH249588 8.474 0.584 12.666 0.1483 0.3831 0.3721 26230TIP3 H149589 8.506 0.560 12.752 -0.0534 -0.5093 0.2130 26230TIP3 H249590 8.552 0.584 12.610 0.0887 -0.4557 0.2673 26231TIP3 OH249591 3.111 9.870 15.139 0.0885 -0.5179 0.0669 26231TIP3 H149592 3.190 9.914 15.171 0.9202 -0.3013 -2.0571 26231TIP3 H249593 3.129 9.777 15.149 0.6981 -0.4716 -0.4981 26232TIP3 OH249594 11.385 7.252 13.679 0.0762 -0.1240 0.7986 26232TIP3 H149595 11.297 7.286 13.658 -0.0357 -0.9635 -0.2055 26232TIP3 H249596 11.411 7.206 13.599 1.2773 -0.2087 1.2351 26233TIP3 OH249597 11.874 3.600 0.393 -0.6680 0.2112 0.0231 26233TIP3 H149598 11.861 3.516 0.438 -0.4608 0.6329 0.8956 26233TIP3 H249599 11.936 3.647 0.449 -2.0139 1.5790 0.4093 26234TIP3 OH249600 0.744 6.593 3.300 0.1644 0.6054 -0.3031 26234TIP3 H149601 0.653 6.579 3.274 -0.3702 1.5810 0.9096 26234TIP3 H249602 0.791 6.517 3.265 -1.2498 -0.3227 -0.2889 26235TIP3 OH249603 3.211 8.209 2.803 -0.4124 -0.2163 0.5155 26235TIP3 H149604 3.227 8.293 2.845 -2.1808 0.6212 -0.3733 26235TIP3 H249605 3.131 8.176 2.845 0.4139 -1.6224 1.0651 26236TIP3 OH249606 6.704 0.163 12.001 -0.1706 0.8856 0.0229 26236TIP3 H149607 6.749 0.140 11.920 -0.0660 0.6076 0.1605 26236TIP3 H249608 6.616 0.189 11.974 -0.3793 0.0688 -0.1087 26237TIP3 OH249609 8.383 2.622 1.902 0.5700 0.8981 0.2202 26237TIP3 H149610 8.308 2.650 1.954 0.2879 1.7964 -0.6408 26237TIP3 H249611 8.453 2.683 1.925 0.7361 0.6928 0.2653 26238TIP3 OH249612 2.530 10.129 13.543 -0.1231 0.1322 -0.1775 26238TIP3 H149613 2.563 10.041 13.524 -1.4951 -0.2290 -1.0636 26238TIP3 H249614 2.499 10.125 13.633 0.1482 -0.1889 -0.0988 26239TIP3 OH249615 5.743 6.363 11.688 0.5086 -0.4951 -0.3722 26239TIP3 H149616 5.795 6.295 11.730 1.2201 0.5592 0.5272 26239TIP3 H249617 5.653 6.343 11.713 0.6727 -1.2347 -0.3405 26240TIP3 OH249618 10.102 9.838 13.113 0.2225 0.0959 0.1182 26240TIP3 H149619 10.093 9.865 13.204 -0.9535 0.4305 -0.0822 26240TIP3 H249620 10.149 9.755 13.116 -1.6956 -1.0032 1.1960 26241TIP3 OH249621 11.957 6.630 0.041 -0.2890 -0.0963 -0.2902 26241TIP3 H149622 11.898 6.634 15.428 -0.7368 -2.8698 -0.1958 26241TIP3 H249623 12.033 6.682 0.015 -1.0328 0.1365 -2.0944 26242TIP3 OH249624 3.718 1.954 13.263 0.1902 -0.0618 -0.4533 26242TIP3 H149625 3.727 1.936 13.169 0.1707 -0.3540 -0.4000 26242TIP3 H249626 3.625 1.941 13.281 0.1196 0.4148 -0.4813 26243TIP3 OH249627 8.932 12.017 13.478 -0.2735 -0.1722 0.1485 26243TIP3 H149628 8.839 12.021 13.499 -0.6799 -0.6480 -1.3867 26243TIP3 H249629 8.960 12.108 13.472 -0.4472 -0.0274 1.3129 26244TIP3 OH249630 7.174 7.551 13.438 -0.3717 -0.5148 -0.4921 26244TIP3 H149631 7.268 7.538 13.450 -0.5420 -0.5904 0.9641 26244TIP3 H249632 7.157 7.523 13.348 1.2437 1.0041 -1.3208 26245TIP3 OH249633 2.334 7.928 13.532 0.1402 -0.0345 -0.1168 26245TIP3 H149634 2.411 7.926 13.589 -1.2730 -0.0979 1.8986 26245TIP3 H249635 2.323 7.837 13.503 0.4306 -0.1436 0.1126 26246TIP3 OH249636 9.127 5.205 12.206 -0.2238 -0.3417 0.0744 26246TIP3 H149637 9.149 5.213 12.299 0.8278 -1.1604 -0.0750 26246TIP3 H249638 9.165 5.120 12.180 -1.1212 -0.4572 -0.9269 26247TIP3 OH249639 8.279 8.273 10.196 -0.6567 -0.1497 -0.0160 26247TIP3 H149640 8.262 8.216 10.121 0.6781 1.3751 -1.5772 26247TIP3 H249641 8.341 8.224 10.250 -0.1893 -0.5605 -0.8962 26248TIP3 OH249642 7.663 7.481 10.215 0.0161 -0.3057 -0.5272 26248TIP3 H149643 7.670 7.574 10.238 -1.5795 0.0349 -1.2769 26248TIP3 H249644 7.598 7.478 10.146 -0.6217 -2.0913 0.0827 26249TIP3 OH249645 7.271 2.588 3.692 0.0861 -0.0419 -0.2740 26249TIP3 H149646 7.313 2.505 3.668 2.7150 1.1238 -0.0639 26249TIP3 H249647 7.280 2.643 3.614 -1.1490 0.2547 -0.2275 26250TIP3 OH249648 4.845 9.298 2.457 -0.8640 -0.3262 0.4535 26250TIP3 H149649 4.824 9.338 2.373 1.0035 -1.6852 -0.7487 26250TIP3 H249650 4.891 9.366 2.506 -0.6610 0.0200 -0.2162 26251TIP3 OH249651 2.440 9.529 1.274 -0.2143 -0.2920 0.0641 26251TIP3 H149652 2.416 9.558 1.186 -1.7869 -1.6264 -0.0071 26251TIP3 H249653 2.475 9.607 1.317 -0.4604 0.6548 -1.3788 26252TIP3 OH249654 11.558 1.837 2.544 0.0861 0.5812 -0.3161 26252TIP3 H149655 11.513 1.918 2.522 0.3324 0.6206 -0.6905 26252TIP3 H249656 11.651 1.860 2.542 0.1450 0.3596 -0.1394 26253TIP3 OH249657 5.459 5.281 0.148 -0.1102 -0.1116 0.3453 26253TIP3 H149658 5.549 5.253 0.134 -0.4958 -0.0550 -3.2558 26253TIP3 H249659 5.407 5.202 0.137 -0.6366 0.3487 -0.6548 26254TIP3 OH249660 10.032 6.714 4.557 -0.4340 0.3258 -0.1791 26254TIP3 H149661 10.090 6.678 4.490 1.2381 2.3355 0.0851 26254TIP3 H249662 9.976 6.775 4.510 -0.0387 0.8690 0.0309 26255TIP3 OH249663 7.017 6.785 14.347 0.1260 0.8183 -0.0275 26255TIP3 H149664 7.015 6.880 14.358 -0.1278 0.9372 -0.9630 26255TIP3 H249665 7.008 6.750 14.435 3.5242 1.6518 0.8010 26256TIP3 OH249666 11.494 9.865 5.740 -0.0956 -0.2943 -0.1119 26256TIP3 H149667 11.573 9.900 5.784 0.1517 0.9171 -1.4345 26256TIP3 H249668 11.428 9.861 5.810 1.0177 -0.9710 0.9449 26257TIP3 OH249669 1.555 4.822 13.134 -0.0131 -0.3180 -0.6035 26257TIP3 H149670 1.487 4.829 13.067 1.4836 0.7578 -2.1176 26257TIP3 H249671 1.628 4.874 13.099 1.0525 -0.1982 1.6266 26258TIP3 OH249672 6.354 7.571 13.252 -0.4897 -0.5699 0.0635 26258TIP3 H149673 6.391 7.520 13.180 0.2517 -0.1066 0.1103 26258TIP3 H249674 6.269 7.529 13.269 0.3653 -2.2045 0.5232 26259TIP3 OH249675 11.005 7.857 3.376 -0.0617 -0.3549 -0.5865 26259TIP3 H149676 11.085 7.909 3.369 0.4288 -0.7268 1.4800 26259TIP3 H249677 10.935 7.918 3.354 0.6496 0.5564 -0.4156 26260TIP3 OH249678 2.028 11.875 0.695 -0.1885 -0.6628 -0.0320 26260TIP3 H149679 1.949 11.927 0.710 0.4505 0.2153 0.3861 26260TIP3 H249680 2.057 11.850 0.783 -1.0032 -2.5555 -0.2639 26261TIP3 OH249681 2.764 10.957 1.609 0.2979 0.7219 0.2467 26261TIP3 H149682 2.758 10.999 1.694 -3.7362 0.9289 0.0538 26261TIP3 H249683 2.812 10.875 1.626 -1.0773 0.3674 2.9183 26262TIP3 OH249684 6.610 10.136 10.921 0.4221 0.0817 0.0849 26262TIP3 H149685 6.619 10.129 11.015 0.3901 -0.0342 0.0791 26262TIP3 H249686 6.665 10.067 10.885 -2.1242 -2.1405 0.1082 26263TIP3 OH249687 1.636 11.103 5.657 -0.1238 0.9781 0.3763 26263TIP3 H149688 1.686 11.185 5.655 -0.5664 1.3246 2.0797 26263TIP3 H249689 1.661 11.062 5.740 -0.3256 -0.3702 -0.2058 26264TIP3 OH249690 7.708 4.208 0.496 -0.0006 -0.2889 -0.2696 26264TIP3 H149691 7.775 4.165 0.443 0.3168 -0.3417 0.1660 26264TIP3 H249692 7.757 4.270 0.551 -0.5550 1.5350 -1.7245 26265TIP3 OH249693 6.443 4.650 3.233 1.0607 -0.8476 0.0239 26265TIP3 H149694 6.481 4.727 3.189 0.5620 -0.4641 0.2554 26265TIP3 H249695 6.368 4.685 3.281 -1.7034 -2.0787 -3.0745 26266TIP3 OH249696 9.761 10.229 5.881 -0.8098 0.2877 0.1611 26266TIP3 H149697 9.742 10.315 5.919 2.3648 1.4393 -0.5969 26266TIP3 H249698 9.801 10.180 5.953 -1.4799 -0.1598 0.2417 26267TIP3 OH249699 10.225 9.661 10.278 -0.9304 -0.3267 -0.0088 26267TIP3 H149700 10.216 9.753 10.304 -2.4532 -0.7925 1.2494 26267TIP3 H249701 10.247 9.665 10.185 1.2922 1.3415 0.4819 26268TIP3 OH249702 4.682 0.713 3.563 -0.3659 0.2218 0.1070 26268TIP3 H149703 4.770 0.692 3.597 -0.0239 0.3889 -0.6687 26268TIP3 H249704 4.634 0.743 3.641 -0.0932 -0.9594 0.7602 26269TIP3 OH249705 10.394 5.931 12.296 -0.1494 -0.0819 -0.1058 26269TIP3 H149706 10.426 6.015 12.329 0.4772 -0.2183 -0.3504 26269TIP3 H249707 10.455 5.867 12.330 -0.7399 -0.4678 0.2457 26270TIP3 OH249708 7.586 1.527 11.369 0.1815 -0.2178 0.0207 26270TIP3 H149709 7.591 1.473 11.290 -1.7993 0.7309 -0.8333 26270TIP3 H249710 7.545 1.471 11.434 -0.9950 -0.0910 -0.5792 26271TIP3 OH249711 10.522 3.841 0.201 -0.2280 -0.3048 0.6575 26271TIP3 H149712 10.554 3.899 0.270 2.9675 0.2809 -1.1379 26271TIP3 H249713 10.573 3.865 0.124 -2.1249 -2.3738 -1.4003 26272TIP3 OH249714 1.278 9.099 11.875 -0.1235 0.3260 0.3159 26272TIP3 H149715 1.222 9.101 11.952 -0.5603 0.5821 -0.0035 26272TIP3 H249716 1.338 9.173 11.886 0.4130 -0.1865 0.8489 26273TIP3 OH249717 3.748 2.854 3.904 0.8287 -0.2767 -0.1648 26273TIP3 H149718 3.811 2.790 3.873 -1.5117 -2.7623 -0.1417 26273TIP3 H249719 3.676 2.851 3.841 0.0830 1.4666 0.5208 26274TIP3 OH249720 0.286 9.720 1.380 -0.1362 -1.1505 0.0619 26274TIP3 H149721 0.332 9.699 1.300 -0.0354 -1.4154 0.1887 26274TIP3 H249722 0.272 9.636 1.423 -0.5889 -1.0564 0.1042 26275TIP3 OH249723 11.127 0.846 11.627 0.3226 -0.1504 0.1907 26275TIP3 H149724 11.192 0.899 11.674 1.6003 -0.2910 -1.3055 26275TIP3 H249725 11.111 0.894 11.546 -1.3027 -0.2511 0.4192 26276TIP3 OH249726 3.888 8.410 3.117 -0.4594 0.0053 -0.0201 26276TIP3 H149727 3.979 8.435 3.133 -1.1828 3.4139 -0.4649 26276TIP3 H249728 3.880 8.323 3.155 2.6811 0.0528 1.0278 26277TIP3 OH249729 9.970 11.651 12.494 0.3235 -0.0267 0.7960 26277TIP3 H149730 9.991 11.660 12.401 0.7306 -0.0930 0.8786 26277TIP3 H249731 10.017 11.572 12.522 0.0944 -0.0840 1.0291 26278TIP3 OH249732 7.361 7.916 14.493 -0.0040 0.2052 -0.0731 26278TIP3 H149733 7.281 7.967 14.482 0.1242 0.2781 -0.7049 26278TIP3 H249734 7.404 7.919 14.407 0.6825 0.1733 0.2598 26279TIP3 OH249735 0.476 1.416 0.657 0.0284 0.0838 0.4924 26279TIP3 H149736 0.422 1.455 0.726 1.1648 -0.5087 1.7838 26279TIP3 H249737 0.527 1.489 0.623 -1.5497 0.6541 -0.7632 26280TIP3 OH249738 9.332 1.971 13.004 -0.4554 -0.0864 0.4711 26280TIP3 H149739 9.329 1.958 12.909 -0.9013 -1.2316 0.6206 26280TIP3 H249740 9.406 2.030 13.018 1.4816 -2.1815 -0.3630 26281TIP3 OH249741 9.570 3.983 1.729 0.1166 0.1446 0.0907 26281TIP3 H149742 9.548 3.986 1.636 -0.7975 -1.8025 0.1759 26281TIP3 H249743 9.485 3.987 1.773 -0.0207 -3.7852 0.5814 26282TIP3 OH249744 1.038 1.390 11.946 -0.5288 -0.5075 -0.3856 26282TIP3 H149745 0.956 1.342 11.944 -1.1376 0.2478 2.5374 26282TIP3 H249746 1.082 1.362 12.026 1.3135 0.3074 -1.0394 26283TIP3 OH249747 6.040 3.618 0.121 0.4438 0.4288 -0.4560 26283TIP3 H149748 5.950 3.629 0.092 -0.6183 0.6448 2.5784 26283TIP3 H249749 6.085 3.697 0.091 -0.6865 0.9195 -0.9067 26284TIP3 OH249750 12.078 2.779 11.490 0.0368 0.5380 0.1565 26284TIP3 H149751 12.065 2.873 11.503 4.1080 1.3128 0.0799 26284TIP3 H249752 12.035 2.760 11.407 1.4781 3.0914 -1.3150 26285TIP3 OH249753 6.822 5.982 4.600 0.2114 0.5787 -0.2079 26285TIP3 H149754 6.813 5.918 4.670 -1.9130 0.6016 -0.4104 26285TIP3 H249755 6.752 5.962 4.538 -0.4457 2.9638 -0.3562 26286TIP3 OH249756 12.087 8.166 3.325 -0.2488 -0.9682 0.7336 26286TIP3 H149757 12.041 8.084 3.344 -1.0457 -0.2167 2.3016 26286TIP3 H249758 12.089 8.212 3.409 0.7317 0.3539 0.0289 26287TIP3 OH249759 1.810 9.725 1.991 -0.0345 -0.5449 0.5182 26287TIP3 H149760 1.748 9.794 1.967 1.7386 0.5064 -1.3721 26287TIP3 H249761 1.772 9.684 2.069 -3.5907 -0.6722 -1.1181 26288TIP3 OH249762 10.960 11.435 0.438 0.2430 -0.1501 0.5641 26288TIP3 H149763 10.963 11.472 0.526 2.3785 -1.5880 1.1770 26288TIP3 H249764 10.911 11.354 0.447 0.2628 -0.1834 0.3904 26289TIP3 OH249765 7.468 5.369 5.450 -0.2906 0.3964 -0.0136 26289TIP3 H149766 7.434 5.282 5.429 1.9032 -0.5512 0.0203 26289TIP3 H249767 7.454 5.378 5.544 0.9360 -0.6858 0.3114 26290TIP3 OH249768 5.669 11.263 0.008 -0.0641 -0.5227 0.1840 26290TIP3 H149769 5.624 11.191 0.052 1.4646 -1.2634 0.6339 26290TIP3 H249770 5.659 11.244 15.376 0.9718 -1.7966 0.2923 26291TIP3 OH249771 4.531 1.971 10.553 -0.3653 0.3563 -0.8211 26291TIP3 H149772 4.600 2.034 10.575 0.5052 -0.3643 -1.4622 26291TIP3 H249773 4.468 2.022 10.502 0.1735 0.7793 -1.0680 26292TIP3 OH249774 2.697 6.571 1.456 0.9500 0.0699 -0.0585 26292TIP3 H149775 2.628 6.631 1.425 2.0269 0.1291 -2.6116 26292TIP3 H249776 2.736 6.616 1.531 -1.2349 0.3810 0.9901 26293TIP3 OH249777 5.730 1.296 13.883 0.2119 -0.2328 -0.3555 26293TIP3 H149778 5.704 1.236 13.953 -0.4313 0.3610 -0.0636 26293TIP3 H249779 5.776 1.367 13.929 -0.8794 0.5434 -0.4114 26294TIP3 OH249780 12.000 11.852 13.324 -0.4611 -0.2145 -0.8868 26294TIP3 H149781 11.932 11.861 13.257 -0.4973 1.5838 -0.6520 26294TIP3 H249782 12.010 11.940 13.360 0.4460 -0.8933 0.6176 26295TIP3 OH249783 5.926 1.999 10.813 -0.0977 0.1256 -0.4033 26295TIP3 H149784 5.853 2.003 10.875 -1.6199 -2.1229 -1.9311 26295TIP3 H249785 5.976 1.922 10.840 0.8075 0.7109 -0.3684 26296TIP3 OH249786 7.298 10.005 3.792 0.0613 0.2698 -0.6974 26296TIP3 H149787 7.289 9.926 3.845 0.1857 -0.4351 -1.6853 26296TIP3 H249788 7.233 9.995 3.722 -1.4755 2.1059 0.3740 26297TIP3 OH249789 4.749 10.740 10.772 0.4523 -0.0236 0.2352 26297TIP3 H149790 4.671 10.793 10.780 0.6690 0.1499 1.3894 26297TIP3 H249791 4.810 10.793 10.720 -0.2351 -0.2310 -0.8133 26298TIP3 OH249792 5.623 1.676 2.274 0.5564 -0.2298 -0.0943 26298TIP3 H149793 5.672 1.712 2.348 -0.1000 -1.8190 1.1642 26298TIP3 H249794 5.666 1.714 2.196 1.0382 1.7594 1.0626 26299TIP3 OH249795 2.664 0.627 14.435 0.4028 -0.2262 -0.0963 26299TIP3 H149796 2.751 0.590 14.417 1.0938 0.7969 1.0344 26299TIP3 H249797 2.672 0.719 14.412 -0.6057 -0.2498 -0.6156 26300TIP3 OH249798 11.495 11.256 5.309 0.3219 -0.1497 0.0630 26300TIP3 H149799 11.490 11.272 5.403 -0.6005 -0.9387 0.1607 26300TIP3 H249800 11.407 11.277 5.276 0.3376 -0.8419 -0.4578 26301TIP3 OH249801 9.004 9.698 11.213 0.1138 0.0087 0.0486 26301TIP3 H149802 8.939 9.694 11.283 -0.7702 -0.6925 -0.8006 26301TIP3 H249803 8.974 9.635 11.148 2.1397 -1.0385 0.0492 26302TIP3 OH249804 4.251 3.672 2.268 -0.7006 1.0453 -0.9611 26302TIP3 H149805 4.232 3.578 2.261 -0.4854 0.8617 0.5496 26302TIP3 H249806 4.190 3.714 2.207 -1.6039 0.0086 -0.7987 26303TIP3 OH249807 5.661 1.146 4.150 0.1231 0.4711 0.3537 26303TIP3 H149808 5.748 1.184 4.136 0.3636 0.3553 1.4761 26303TIP3 H249809 5.673 1.053 4.135 -0.1699 0.6341 -1.0474 26304TIP3 OH249810 5.478 4.672 14.791 0.1288 0.4229 0.2236 26304TIP3 H149811 5.466 4.679 14.886 0.8525 1.3739 0.2649 26304TIP3 H249812 5.573 4.680 14.779 0.0489 0.2216 -0.5715 26305TIP3 OH249813 0.028 10.769 1.509 0.0137 -0.1435 -0.0878 26305TIP3 H149814 0.093 10.743 1.444 -1.5900 -1.9739 -1.0526 26305TIP3 H249815 12.079 10.709 1.497 -1.1893 0.7206 2.1074 26306TIP3 OH249816 5.329 4.845 1.361 0.4665 -0.3626 -0.1093 26306TIP3 H149817 5.241 4.879 1.371 -0.2189 -1.5012 -1.7270 26306TIP3 H249818 5.342 4.839 1.266 2.5836 0.4822 0.0634 26307TIP3 OH249819 10.376 7.050 13.674 -0.0003 -0.0665 0.0472 26307TIP3 H149820 10.367 7.145 13.683 -0.4138 -0.1068 0.0884 26307TIP3 H249821 10.386 7.018 13.764 2.6429 0.1624 -0.1072 26308TIP3 OH249822 0.641 0.919 15.185 -0.3212 0.1894 0.7388 26308TIP3 H149823 0.631 0.824 15.196 -0.6191 0.2555 1.0635 26308TIP3 H249824 0.551 0.952 15.188 -0.1774 0.5401 1.1789 26309TIP3 OH249825 6.141 0.097 2.142 -0.2378 0.4085 -0.0691 26309TIP3 H149826 6.094 0.178 2.158 -1.8708 -0.3721 -0.6680 26309TIP3 H249827 6.136 0.085 2.047 -0.9435 -0.8885 0.0991 26310TIP3 OH249828 4.288 10.037 10.888 0.0177 -0.2362 0.2145 26310TIP3 H149829 4.199 10.069 10.874 -0.4372 -0.5155 2.2355 26310TIP3 H249830 4.324 10.094 10.955 1.2360 -0.3952 -0.2746 26311TIP3 OH249831 11.830 3.750 0.152 -0.0012 -0.0455 0.1410 26311TIP3 H149832 11.862 3.687 0.087 -0.1702 0.3512 -0.3328 26311TIP3 H249833 11.839 3.704 0.235 0.8146 -0.3276 -0.0891 26312TIP3 OH249834 2.979 0.022 13.057 0.7190 0.5679 0.0126 26312TIP3 H149835 3.049 12.088 13.027 -0.7675 -0.0250 -2.6604 26312TIP3 H249836 2.984 0.099 13.000 -0.3574 0.8145 0.2137 26313TIP3 OH249837 9.262 4.641 0.827 -0.3638 0.4746 0.1038 26313TIP3 H149838 9.229 4.551 0.836 0.7037 0.2314 2.3003 26313TIP3 H249839 9.354 4.629 0.802 -0.5470 1.0174 -0.8720 26314TIP3 OH249840 6.372 8.364 9.982 0.9485 -0.2312 0.2634 26314TIP3 H149841 6.351 8.402 10.068 1.0069 1.4156 -0.4095 26314TIP3 H249842 6.310 8.292 9.972 1.2321 -0.7479 1.8719 26315TIP3 OH249843 4.772 5.119 10.250 -0.2699 0.1713 -0.2830 26315TIP3 H149844 4.863 5.141 10.233 -0.6247 0.0974 -2.4733 26315TIP3 H249845 4.773 5.027 10.275 0.4446 0.7225 1.9810 26316TIP3 OH249846 7.713 10.269 14.723 -0.9638 -0.1839 0.2998 26316TIP3 H149847 7.698 10.272 14.818 0.6339 1.8453 0.5530 26316TIP3 H249848 7.631 10.302 14.686 -0.9832 0.7220 1.0919 26317TIP3 OH249849 6.530 3.192 15.014 -0.0516 -0.2024 -0.6060 26317TIP3 H149850 6.588 3.175 14.940 0.8253 -0.9939 0.2250 26317TIP3 H249851 6.486 3.274 14.993 1.8924 0.8072 -0.9659 26318TIP3 OH249852 9.482 9.406 14.741 0.5420 -0.1908 -0.5858 26318TIP3 H149853 9.415 9.338 14.743 -2.0249 2.0258 -2.5821 26318TIP3 H249854 9.539 9.381 14.668 1.8744 -1.9644 0.9725 26319TIP3 OH249855 11.976 9.198 10.936 -0.4548 0.8247 0.0474 26319TIP3 H149856 11.982 9.120 10.881 -1.4925 1.2909 -0.7826 26319TIP3 H249857 11.977 9.271 10.874 -2.5264 1.3336 0.5211 26320TIP3 OH249858 5.020 4.861 13.737 0.9005 -0.1987 0.6924 26320TIP3 H149859 4.985 4.938 13.692 -0.7684 -0.9596 0.6115 26320TIP3 H249860 5.088 4.896 13.795 0.2900 1.3209 0.5463 26321TIP3 OH249861 10.207 1.812 11.296 -0.1573 -0.0496 0.3152 26321TIP3 H149862 10.136 1.861 11.337 -1.1708 0.7899 -2.2512 26321TIP3 H249863 10.176 1.794 11.208 2.4949 -0.4552 -0.6264 26322TIP3 OH249864 6.239 2.475 0.401 -0.2820 -0.0112 0.8699 26322TIP3 H149865 6.281 2.393 0.374 1.5976 0.8112 1.0982 26322TIP3 H249866 6.312 2.532 0.426 -1.6345 1.0233 2.7706 26323TIP3 OH249867 1.700 11.641 4.467 -0.2437 0.4437 0.3929 26323TIP3 H149868 1.633 11.690 4.515 -0.4336 -1.4052 2.1784 26323TIP3 H249869 1.783 11.676 4.499 -0.3004 1.9671 -0.9932 26324TIP3 OH249870 5.160 8.935 5.443 -0.0273 -0.0766 -0.0391 26324TIP3 H149871 5.140 8.858 5.390 -0.7939 0.5510 -0.6829 26324TIP3 H249872 5.240 8.971 5.404 -0.1033 -0.1115 -0.2272 26325TIP3 OH249873 8.149 5.767 2.242 0.6148 0.0781 -0.0195 26325TIP3 H149874 8.083 5.704 2.273 1.6905 -0.9283 0.3014 26325TIP3 H249875 8.098 5.837 2.202 -0.6429 -0.8364 -0.0828 26326TIP3 OH249876 5.163 1.899 1.991 0.5202 -0.0614 0.1317 26326TIP3 H149877 5.172 1.983 2.036 0.1894 -0.1651 0.3980 26326TIP3 H249878 5.153 1.922 1.899 -1.2843 0.2964 0.3797 26327TIP3 OH249879 7.516 10.636 2.917 -0.0067 -0.2985 0.4937 26327TIP3 H149880 7.566 10.560 2.948 -0.5824 -1.2711 -0.8504 26327TIP3 H249881 7.506 10.691 2.994 3.7832 0.3667 0.7130 26328TIP3 OH249882 6.221 7.630 3.112 0.1501 -0.2425 -0.0529 26328TIP3 H149883 6.179 7.553 3.073 -0.0955 1.1404 -2.7515 26328TIP3 H249884 6.155 7.699 3.108 1.4779 1.0495 -1.1361 26329TIP3 OH249885 4.133 6.811 4.906 0.5273 -0.1908 -0.0026 26329TIP3 H149886 4.208 6.764 4.870 -0.5079 -1.3734 -0.7064 26329TIP3 H249887 4.057 6.764 4.872 -0.6223 2.4523 -1.3737 26330TIP3 OH249888 0.327 10.434 9.230 0.0751 -0.5665 -0.1820 26330TIP3 H149889 0.307 10.511 9.283 0.8015 -0.0715 -0.6109 26330TIP3 H249890 0.418 10.412 9.252 -0.0426 -1.1465 -0.2519 26331TIP3 OH249891 10.498 7.363 0.059 -0.0472 -0.0568 -0.1575 26331TIP3 H149892 10.441 7.292 0.031 1.1450 -0.9735 -0.3657 26331TIP3 H249893 10.454 7.401 0.135 -0.1553 -1.7985 0.7040 26332TIP3 OH249894 6.003 7.374 5.430 -0.4253 -0.5253 -0.0544 26332TIP3 H149895 5.929 7.380 5.489 1.8927 -1.8428 3.2734 26332TIP3 H249896 6.076 7.413 5.479 1.7667 -2.1167 -1.8463 26333TIP3 OH249897 11.868 2.520 13.489 -0.1951 -0.2056 0.1500 26333TIP3 H149898 11.851 2.457 13.559 0.6954 -2.5968 -1.6407 26333TIP3 H249899 11.955 2.555 13.508 -0.0539 -0.6696 0.3724 26334TIP3 OH249900 6.005 11.389 12.693 0.0272 0.2409 0.7196 26334TIP3 H149901 6.076 11.389 12.629 -0.5319 0.6114 0.0825 26334TIP3 H249902 6.047 11.364 12.775 1.0153 1.0967 0.4910 26335TIP3 OH249903 0.457 3.331 10.365 0.5599 0.0801 -0.3863 26335TIP3 H149904 0.529 3.276 10.335 1.8375 0.4089 1.9019 26335TIP3 H249905 0.485 3.363 10.451 -1.1101 2.4787 -0.6384 26336TIP3 OH249906 4.209 2.742 5.270 -0.4324 -0.4918 -0.1298 26336TIP3 H149907 4.209 2.664 5.215 0.2656 -1.1683 0.8082 26336TIP3 H249908 4.117 2.769 5.273 -1.0444 -2.5052 1.2315 26337TIP3 OH249909 5.859 3.536 1.526 0.4411 -0.2593 -0.3361 26337TIP3 H149910 5.814 3.601 1.472 0.5655 1.1796 1.1842 26337TIP3 H249911 5.943 3.522 1.482 0.1513 0.1209 -1.0335 26338TIP3 OH249912 2.009 0.405 6.152 0.6851 0.3159 0.0103 26338TIP3 H149913 1.994 0.467 6.223 -3.8601 1.2029 -1.4299 26338TIP3 H249914 1.990 0.319 6.190 0.0822 0.5821 0.3150 26339TIP3 OH249915 0.038 1.606 13.807 0.0986 -0.3742 0.0778 26339TIP3 H149916 0.069 1.544 13.741 -0.9087 -1.0166 0.1794 26339TIP3 H249917 0.110 1.614 13.869 1.8029 1.6161 -1.9836 26340TIP3 OH249918 11.148 4.624 4.231 -0.3030 -0.9956 0.2676 26340TIP3 H149919 11.076 4.567 4.257 -0.7961 -0.9547 -0.9608 26340TIP3 H249920 11.112 4.679 4.162 1.1808 -1.7588 -1.2221 26341TIP3 OH249921 6.704 1.678 2.695 0.0815 -0.0554 -0.1845 26341TIP3 H149922 6.697 1.678 2.600 1.9776 -1.5995 -0.3814 26341TIP3 H249923 6.614 1.669 2.726 -0.8548 2.8393 -1.7020 26342TIP3 OH249924 7.712 0.402 13.280 0.4418 0.4604 -0.4487 26342TIP3 H149925 7.688 0.378 13.191 -0.2588 0.5222 -0.2786 26342TIP3 H249926 7.677 0.332 13.334 0.1324 0.8459 -0.1419 26343TIP3 OH249927 0.078 5.823 5.382 0.1950 0.8669 0.0204 26343TIP3 H149928 0.085 5.799 5.290 0.1412 1.7270 -0.2219 26343TIP3 H249929 0.021 5.756 5.421 -1.1130 1.3776 -0.9287 26344TIP3 OH249930 0.613 1.559 3.272 0.3989 0.3176 -0.1592 26344TIP3 H149931 0.618 1.575 3.366 -3.4164 -0.5584 0.3728 26344TIP3 H249932 0.588 1.467 3.266 -2.0782 0.9866 -1.7733 26345TIP3 OH249933 6.211 3.504 1.916 0.0849 0.0168 0.2032 26345TIP3 H149934 6.287 3.471 1.964 0.6839 0.9313 -0.0883 26345TIP3 H249935 6.163 3.425 1.891 1.4873 -0.6612 -0.5026 26346TIP3 OH249936 0.274 7.335 11.848 0.0355 -0.1769 0.0333 26346TIP3 H149937 0.343 7.316 11.911 0.0976 1.1209 0.3829 26346TIP3 H249938 0.225 7.407 11.887 0.3260 0.9342 -1.5501 26347TIP3 OH249939 9.157 10.042 0.422 -0.2601 -0.2570 -0.4541 26347TIP3 H149940 9.082 9.983 0.424 -0.3134 -0.1864 1.9886 26347TIP3 H249941 9.220 10.003 0.483 1.3760 0.1353 -1.7989 26348TIP3 OH249942 5.394 5.992 3.782 0.4595 -0.4229 0.3213 26348TIP3 H149943 5.315 6.039 3.811 1.9818 2.0799 0.7578 26348TIP3 H249944 5.432 6.049 3.715 1.5214 -1.9404 -0.4075 26349TIP3 OH249945 0.013 9.958 4.259 0.5783 -0.4701 -0.0953 26349TIP3 H149946 0.077 9.890 4.277 1.4155 0.3462 0.1195 26349TIP3 H249947 12.123 10.002 4.343 1.0449 0.4454 -0.4780 26350TIP3 OH249948 2.821 9.353 3.441 0.0503 0.4114 -0.6580 26350TIP3 H149949 2.841 9.301 3.363 -0.0010 -0.4557 -0.1025 26350TIP3 H249950 2.875 9.432 3.432 1.3879 -0.4776 -0.7029 26351TIP3 OH249951 3.322 2.009 14.792 -0.5272 0.0336 0.0255 26351TIP3 H149952 3.281 2.095 14.777 0.0810 0.1961 -0.7425 26351TIP3 H249953 3.393 2.004 14.728 -0.7547 -1.1830 -0.1602 26352TIP3 OH249954 7.965 10.322 11.878 0.2729 -0.2180 -0.2713 26352TIP3 H149955 8.012 10.356 11.954 0.4663 -0.1163 -0.4331 26352TIP3 H249956 7.995 10.378 11.805 -2.4261 1.9138 0.1086 26353TIP3 OH249957 3.509 2.082 0.969 0.5102 0.0895 -0.0467 26353TIP3 H149958 3.472 2.171 0.973 -0.0516 -0.1564 2.7577 26353TIP3 H249959 3.577 2.087 0.902 -2.6252 1.3265 -3.4685 26354TIP3 OH249960 0.858 6.779 4.306 -0.0111 0.3321 -0.1186 26354TIP3 H149961 0.857 6.864 4.350 -1.2469 0.4885 -0.3965 26354TIP3 H249962 0.791 6.728 4.353 0.2365 -0.2499 -0.3942 26355TIP3 OH249963 11.257 8.575 14.376 0.7335 0.5870 -0.0500 26355TIP3 H149964 11.314 8.519 14.428 -0.2608 0.8472 1.3967 26355TIP3 H249965 11.202 8.514 14.326 0.0823 0.2487 1.0425 26356TIP3 OH249966 5.136 5.115 13.873 -0.1564 0.1526 -0.7514 26356TIP3 H149967 5.084 5.184 13.831 1.6377 1.0502 -1.6140 26356TIP3 H249968 5.206 5.161 13.919 -0.3771 -0.9897 0.8170 26357TIP3 OH249969 1.533 5.297 13.135 0.5488 -0.0062 0.1248 26357TIP3 H149970 1.526 5.299 13.039 -0.3761 1.5618 0.1890 26357TIP3 H249971 1.448 5.266 13.164 0.8099 -0.4231 0.4509 26358TIP3 OH249972 6.928 6.012 2.168 -0.5679 0.5073 0.3861 26358TIP3 H149973 6.843 6.012 2.211 0.4474 -0.9547 2.6035 26358TIP3 H249974 6.928 5.933 2.113 -0.8294 0.8168 -0.0641 26359TIP3 OH249975 4.433 10.236 11.051 0.4205 -0.1712 0.1559 26359TIP3 H149976 4.489 10.313 11.038 2.4263 -1.4670 0.6798 26359TIP3 H249977 4.410 10.238 11.144 -3.7649 2.4197 -0.6649 26360TIP3 OH249978 2.150 0.789 12.471 -0.0239 -0.5970 -0.3304 26360TIP3 H149979 2.098 0.726 12.421 0.3318 -0.7399 -0.5238 26360TIP3 H249980 2.131 0.769 12.563 -1.7769 0.5851 -0.3980 26361TIP3 OH249981 11.827 8.945 11.616 -0.1036 -0.5754 -0.2370 26361TIP3 H149982 11.778 8.929 11.536 -0.2930 -1.8270 0.1023 26361TIP3 H249983 11.894 8.877 11.617 1.0353 0.5134 -0.1991 26362TIP3 OH249984 11.640 1.793 4.063 0.6826 0.1286 0.5846 26362TIP3 H149985 11.556 1.773 4.105 0.6222 -0.2785 0.2640 26362TIP3 H249986 11.642 1.889 4.061 -0.0907 0.1423 -0.0365 26363TIP3 OH249987 9.775 1.713 8.688 0.2516 0.6583 0.1413 26363TIP3 H149988 9.784 1.755 8.602 0.3726 -1.5768 -1.0000 26363TIP3 H249989 9.861 1.721 8.728 0.7888 -0.0905 -0.8381 26364TIP3 OH249990 3.145 3.833 13.646 -0.4827 0.6235 0.0163 26364TIP3 H149991 3.187 3.852 13.561 -0.4749 -0.6712 -0.2939 26364TIP3 H249992 3.217 3.832 13.708 -0.3403 0.5976 -0.1464 26365TIP3 OH249993 11.244 8.492 0.713 -0.0520 -0.1027 0.1388 26365TIP3 H149994 11.211 8.408 0.680 1.3776 -0.9309 0.7113 26365TIP3 H249995 11.211 8.498 0.802 -1.4522 0.7143 -0.4127 26366TIP3 OH249996 11.760 0.871 11.536 0.0773 1.0632 0.2605 26366TIP3 H149997 11.789 0.843 11.450 -1.3842 0.1350 0.0366 26366TIP3 H249998 11.718 0.793 11.574 -2.8857 2.4575 0.1658 26367TIP3 OH249999 4.116 7.329 15.214 -0.4512 0.2250 -0.2692 26367TIP3 H150000 4.047 7.270 15.183 -1.7870 1.8640 -0.5412 26367TIP3 H250001 4.070 7.406 15.246 1.2238 0.9952 0.4553 26368TIP3 OH250002 3.432 5.898 13.063 0.0895 0.3080 0.0241 26368TIP3 H150003 3.362 5.952 13.101 0.4155 1.1766 -0.5750 26368TIP3 H250004 3.437 5.821 13.120 -0.3619 0.9335 0.9317 26369TIP3 OH250005 8.606 1.640 11.373 -0.0407 0.3664 -0.5911 26369TIP3 H150006 8.608 1.565 11.313 0.0530 -0.8209 0.8531 26369TIP3 H250007 8.576 1.713 11.319 -1.7571 -1.0606 -1.6598 26370TIP3 OH250008 10.511 9.123 2.156 0.3154 -0.5835 0.5889 26370TIP3 H150009 10.460 9.204 2.145 1.4579 0.1335 0.3632 26370TIP3 H250010 10.585 9.133 2.096 0.0526 -2.1839 -0.0483 26371TIP3 OH250011 9.488 3.700 14.884 -0.2570 -0.3651 0.3099 26371TIP3 H150012 9.555 3.751 14.930 -0.5903 0.2925 0.0926 26371TIP3 H250013 9.454 3.639 14.950 -0.8162 0.6426 0.9865 26372TIP3 OH250014 3.291 11.647 1.724 0.2766 0.0204 0.3393 26372TIP3 H150015 3.341 11.610 1.651 0.1969 -0.0784 0.3338 26372TIP3 H250016 3.228 11.578 1.747 -0.0211 0.2389 0.1827 26373TIP3 OH250017 4.089 1.209 10.236 0.1876 -0.4004 -0.0552 26373TIP3 H150018 4.135 1.291 10.218 1.5870 -1.1406 0.0350 26373TIP3 H250019 4.151 1.140 10.214 -1.1601 -1.4786 -0.6673 26374TIP3 OH250020 3.298 7.657 15.253 0.0043 0.4655 -0.3048 26374TIP3 H150021 3.233 7.699 15.197 -0.8467 -0.6175 -0.1525 26374TIP3 H250022 3.355 7.610 15.191 -0.2430 0.2092 -0.3370 26375TIP3 OH250023 10.150 2.338 14.194 -0.4191 -0.2377 0.6596 26375TIP3 H150024 10.128 2.328 14.286 -2.7873 1.4798 0.3719 26375TIP3 H250025 10.148 2.249 14.159 1.5640 -1.0432 2.4154 26376TIP3 OH250026 6.842 3.135 3.739 -0.4385 -0.1837 -0.1232 26376TIP3 H150027 6.904 3.070 3.707 -0.6571 -0.6373 0.3474 26376TIP3 H250028 6.803 3.173 3.661 0.0578 -0.2670 -0.4098 26377TIP3 OH250029 8.395 6.633 12.755 -0.2171 -0.4015 -0.0779 26377TIP3 H150030 8.479 6.660 12.719 0.7445 -2.5613 0.3819 26377TIP3 H250031 8.381 6.692 12.830 -0.3562 1.5598 -1.5761 26378TIP3 OH250032 6.563 0.298 3.749 -0.7484 -0.1765 0.3041 26378TIP3 H150033 6.536 0.389 3.738 -0.4849 0.0872 1.6986 26378TIP3 H250034 6.486 0.247 3.726 -0.5105 0.3267 -1.7807 26379TIP3 OH250035 6.326 12.120 2.907 -0.6876 -0.1898 0.2718 26379TIP3 H150036 6.240 0.010 2.868 -0.1321 0.0038 -0.9421 26379TIP3 H250037 6.336 0.069 2.969 -0.2652 1.5168 -1.6686 26380TIP3 OH250038 5.416 1.848 12.245 0.6724 -0.5508 0.5018 26380TIP3 H150039 5.353 1.777 12.234 0.1654 0.0958 -1.1055 26380TIP3 H250040 5.373 1.909 12.305 -0.6796 0.2922 -1.2138 26381TIP3 OH250041 3.615 11.547 1.163 -0.2385 -0.2568 0.4526 26381TIP3 H150042 3.689 11.513 1.113 -0.9406 1.3314 -1.8488 26381TIP3 H250043 3.622 11.642 1.155 -1.5633 -0.0166 1.6768 26382TIP3 OH250044 5.743 7.567 14.364 -0.1525 -0.2519 0.4439 26382TIP3 H150045 5.703 7.652 14.346 -0.7496 -0.8437 -1.1853 26382TIP3 H250046 5.703 7.539 14.446 0.8541 1.4711 1.6177 26383TIP3 OH250047 0.129 6.389 15.054 -0.4611 -0.3803 0.1171 26383TIP3 H150048 0.197 6.361 14.992 -0.2096 -2.3767 1.2127 26383TIP3 H250049 0.061 6.428 14.999 1.2664 1.1568 -1.0717 26384TIP3 OH250050 9.892 6.084 11.560 -0.3925 0.4956 0.4399 26384TIP3 H150051 9.927 6.166 11.525 1.3712 -0.3547 0.0781 26384TIP3 H250052 9.849 6.042 11.486 -1.4431 1.1296 0.6643 26385TIP3 OH250053 2.874 2.748 3.980 0.2513 -0.3092 -0.4387 26385TIP3 H150054 2.906 2.733 4.069 -0.7169 0.7743 0.1137 26385TIP3 H250055 2.880 2.842 3.968 -0.1338 -0.3928 -1.3348 26386TIP3 OH250056 3.892 4.798 9.785 0.5285 0.0223 -0.0327 26386TIP3 H150057 3.955 4.738 9.825 -0.4370 -0.6367 0.5785 26386TIP3 H250058 3.809 4.750 9.789 0.0394 0.7542 -1.0584 26387TIP3 OH250059 11.049 6.664 2.314 0.4093 -0.1734 -0.2794 26387TIP3 H150060 11.109 6.614 2.369 0.0643 0.6948 0.9356 26387TIP3 H250061 11.099 6.742 2.288 -0.6016 1.3643 2.0541 26388TIP3 OH250062 5.477 4.549 11.086 -0.5586 0.4284 -0.2975 26388TIP3 H150063 5.566 4.541 11.119 -1.0665 -0.5848 0.9155 26388TIP3 H250064 5.479 4.508 11.000 0.5308 2.0592 -1.0862 26389TIP3 OH250065 0.814 10.813 12.572 -0.5443 -0.2560 -0.2974 26389TIP3 H150066 0.763 10.832 12.493 -0.2553 2.5007 0.0804 26389TIP3 H250067 0.904 10.804 12.541 -0.2809 1.7666 -0.2632 26390TIP3 OH250068 8.091 0.638 0.669 -0.1487 -0.3105 0.0939 26390TIP3 H150069 8.174 0.591 0.662 -0.3930 -0.6111 -0.9381 26390TIP3 H250070 8.101 0.694 0.747 1.0983 -0.1740 -0.1486 26391TIP3 OH250071 5.756 5.562 0.234 0.2207 -0.2247 0.4832 26391TIP3 H150072 5.840 5.604 0.214 0.0139 -0.5193 -1.1309 26391TIP3 H250073 5.746 5.573 0.329 -0.4285 4.4849 0.1106 26392TIP3 OH250074 3.771 9.572 13.147 -0.3365 0.1178 0.1644 26392TIP3 H150075 3.850 9.537 13.190 -0.3238 0.1532 0.1694 26392TIP3 H250076 3.709 9.499 13.149 0.8173 -1.1001 -2.8410 26393TIP3 OH250077 0.081 6.147 5.448 0.2915 0.0311 -0.1019 26393TIP3 H150078 0.141 6.097 5.392 1.1775 0.4856 0.4097 26393TIP3 H250079 0.008 6.170 5.391 -0.2875 -2.0982 -0.2678 26394TIP3 OH250080 9.019 2.234 3.792 0.2746 -0.0754 0.4377 26394TIP3 H150081 8.927 2.255 3.812 -0.1569 -0.2768 -1.1910 26394TIP3 H250082 9.065 2.248 3.875 -0.9884 1.4237 0.9460 26395TIP3 OH250083 10.524 6.647 14.985 0.1822 -0.0738 0.1345 26395TIP3 H150084 10.481 6.579 14.933 -0.2575 -1.7568 2.4976 26395TIP3 H250085 10.451 6.696 15.024 0.4985 1.1473 -0.7787 26396TIP3 OH250086 1.316 8.555 13.254 0.3808 -0.1165 0.2906 26396TIP3 H150087 1.366 8.607 13.318 0.6074 1.4333 -1.0886 26396TIP3 H250088 1.381 8.532 13.187 -0.8147 2.8376 -2.0916 26397TIP3 OH250089 11.959 11.409 12.045 0.0361 0.1861 0.3822 26397TIP3 H150090 11.905 11.363 12.109 -0.3939 0.4771 0.2281 26397TIP3 H250091 12.049 11.389 12.072 -0.1286 0.7664 1.4143 26398TIP3 OH250092 10.728 0.778 13.059 -0.1901 0.4145 0.0178 26398TIP3 H150093 10.675 0.854 13.035 -0.5078 0.2236 0.1083 26398TIP3 H250094 10.808 0.788 13.009 -0.3397 0.6723 -0.1718 26399TIP3 OH250095 7.553 6.497 1.083 -0.0842 0.0431 -0.0348 26399TIP3 H150096 7.617 6.556 1.122 0.4628 -1.1353 0.9569 26399TIP3 H250097 7.469 6.526 1.119 0.1019 0.5570 -0.0056 26400TIP3 OH250098 8.476 5.146 3.109 -0.8964 0.8388 0.1292 26400TIP3 H150099 8.569 5.155 3.085 -0.8675 2.7081 0.8055 26400TIP3 H250100 8.475 5.152 3.204 -1.6616 0.1550 0.1742 26401TIP3 OH250101 5.580 11.499 10.267 0.6955 0.0250 0.1670 26401TIP3 H150102 5.536 11.506 10.352 1.7721 0.7784 0.6814 26401TIP3 H250103 5.671 11.520 10.286 1.0061 -0.1122 -1.1327 26402TIP3 OH250104 7.328 3.665 0.456 -0.4872 -0.0280 0.3168 26402TIP3 H150105 7.312 3.759 0.458 -2.7052 -0.2898 -1.0876 26402TIP3 H250106 7.274 3.629 0.526 -0.2225 -0.3256 0.3729 26403TIP3 OH250107 7.223 1.766 13.958 0.1913 0.4567 -0.1923 26403TIP3 H150108 7.253 1.715 13.883 0.8284 -1.2488 1.1552 26403TIP3 H250109 7.144 1.721 13.988 0.0532 1.0068 0.2943 26404TIP3 OH250110 0.149 1.954 11.293 -0.1913 -0.0218 -0.2389 26404TIP3 H150111 0.142 1.918 11.204 2.3021 0.8480 -0.8624 26404TIP3 H250112 0.160 2.048 11.280 1.1940 0.0034 0.9133 26405TIP3 OH250113 6.114 0.267 13.720 0.7374 0.3553 0.4088 26405TIP3 H150114 6.096 0.332 13.653 -2.5450 -1.9205 -1.1597 26405TIP3 H250115 6.161 0.198 13.675 1.2662 0.1528 1.2458 26406TIP3 OH250116 0.817 1.156 4.054 0.3226 -0.3896 0.0052 26406TIP3 H150117 0.839 1.238 4.096 -1.6545 0.5020 -0.5709 26406TIP3 H250118 0.751 1.116 4.112 0.2605 -0.8942 -0.3998 26407TIP3 OH250119 9.594 2.706 10.374 -0.1239 0.0978 -0.0340 26407TIP3 H150120 9.577 2.678 10.284 0.4138 -1.2345 0.2475 26407TIP3 H250121 9.562 2.796 10.379 0.9029 0.6013 -1.8764 26408TIP3 OH250122 5.435 11.066 0.385 -0.0591 0.2338 -0.0777 26408TIP3 H150123 5.472 11.088 0.300 0.3553 0.9165 0.2654 26408TIP3 H250124 5.411 10.974 0.379 1.3931 -0.1436 -0.4279 26409TIP3 OH250125 5.557 11.851 12.292 0.8564 0.4483 0.0632 26409TIP3 H150126 5.521 11.804 12.217 1.5416 -1.6588 0.9757 26409TIP3 H250127 5.633 11.898 12.257 1.0992 -0.4107 -0.6034 26410TIP3 OH250128 10.779 7.922 11.556 0.0892 -0.4888 -0.6076 26410TIP3 H150129 10.842 7.988 11.529 0.7633 -0.9025 -0.0915 26410TIP3 H250130 10.755 7.877 11.475 0.3978 -0.2768 -0.8184 26411TIP3 OH250131 5.588 2.670 9.862 -0.3056 -0.3691 0.6946 26411TIP3 H150132 5.578 2.656 9.956 0.3418 1.9046 1.1613 26411TIP3 H250133 5.498 2.683 9.830 -0.4923 -0.6836 1.0867 26412TIP3 OH250134 10.882 3.851 10.566 -0.0585 0.7206 0.0557 26412TIP3 H150135 10.917 3.933 10.529 -1.3475 1.0109 -0.5814 26412TIP3 H250136 10.948 3.823 10.630 1.6430 0.8992 -1.5298 26413TIP3 OH250137 0.921 10.999 4.960 0.1320 -0.2080 0.5221 26413TIP3 H150138 0.993 11.061 4.973 -1.1120 1.3425 0.3575 26413TIP3 H250139 0.961 10.925 4.915 2.1849 -0.6628 2.9139 26414TIP3 OH250140 11.942 1.224 5.241 -0.0097 -0.1730 0.1584 26414TIP3 H150141 12.004 1.276 5.293 1.0625 0.4006 -1.6233 26414TIP3 H250142 11.955 1.134 5.272 1.9838 -0.1175 -0.3788 26415TIP3 OH250143 1.531 11.825 4.538 0.8893 -0.2282 -0.4142 26415TIP3 H150144 1.572 11.911 4.532 0.8835 -0.2758 -1.1676 26415TIP3 H250145 1.493 11.823 4.626 2.2701 -0.0780 0.2185 26416TIP3 OH250146 2.041 10.322 0.952 -0.6801 -0.3677 0.0582 26416TIP3 H150147 1.959 10.297 0.908 -1.3141 0.4278 0.7511 26416TIP3 H250148 2.048 10.416 0.937 -1.8250 0.2979 3.0195 26417TIP3 OH250149 3.353 1.162 11.324 0.1632 -0.1273 0.1298 26417TIP3 H150150 3.301 1.144 11.402 0.7215 -0.7168 0.3720 26417TIP3 H250151 3.312 1.109 11.256 0.6586 -0.8716 0.4050 26418TIP3 OH250152 8.922 5.456 13.812 -0.1154 0.3769 0.2108 26418TIP3 H150153 8.943 5.499 13.729 -1.6840 -0.4579 -0.6717 26418TIP3 H250154 8.924 5.526 13.877 -0.6549 1.3919 -0.8435 26419TIP3 OH250155 12.028 8.741 13.105 0.0236 -0.5085 -0.1242 26419TIP3 H150156 12.081 8.709 13.178 1.3242 -0.0568 -0.8406 26419TIP3 H250157 12.053 8.686 13.031 0.6530 0.6936 -0.8411 26420TIP3 OH250158 0.227 10.904 3.799 0.1035 0.1489 -0.3586 26420TIP3 H150159 0.217 10.902 3.704 0.5821 2.6219 -0.5278 26420TIP3 H250160 0.138 10.916 3.832 -0.0302 -0.4360 -0.4891 26421TIP3 OH250161 10.323 9.682 2.779 0.0216 -0.6472 -0.2045 26421TIP3 H150162 10.416 9.659 2.787 -0.2277 -1.5934 0.2601 26421TIP3 H250163 10.305 9.736 2.856 -0.2553 -2.1773 0.8752 26422TIP3 OH250164 3.674 12.121 0.471 0.1252 -0.7406 0.6782 26422TIP3 H150165 3.692 0.086 0.439 1.4308 -1.6531 -1.3349 26422TIP3 H250166 3.659 0.008 0.565 -2.7739 1.9717 0.0858 26423TIP3 OH250167 2.339 0.183 10.572 -0.3457 -0.4399 0.3895 26423TIP3 H150168 2.298 0.236 10.640 -0.8558 0.2032 -0.4145 26423TIP3 H250169 2.323 0.230 10.490 1.2242 -0.6321 -0.0591 26424TIP3 OH250170 7.094 11.392 9.011 0.2760 0.4636 -0.2756 26424TIP3 H150171 7.115 11.321 8.950 -0.0881 0.4471 -0.3827 26424TIP3 H250172 7.176 11.439 9.021 0.5692 -0.0835 -0.0558 26425TIP3 OH250173 3.771 0.614 13.424 -0.2141 0.1912 0.9350 26425TIP3 H150174 3.699 0.598 13.363 -0.9581 -1.0251 2.0431 26425TIP3 H250175 3.800 0.703 13.405 -1.6077 0.4941 0.0355 26426TIP3 OH250176 6.346 11.735 4.977 -0.0474 -0.7628 -0.2643 26426TIP3 H150177 6.428 11.686 4.977 -0.1382 -1.0686 -2.7953 26426TIP3 H250178 6.366 11.816 4.930 -0.9565 -0.3752 -0.0151 26427TIP3 OH250179 7.278 11.736 12.145 0.2722 0.5422 0.3283 26427TIP3 H150180 7.214 11.711 12.212 -0.3224 0.5276 -0.2450 26427TIP3 H250181 7.310 11.822 12.174 -0.3519 0.7674 0.3704 26428TIP3 OH250182 1.639 4.856 0.465 0.0682 0.2694 -0.3632 26428TIP3 H150183 1.686 4.823 0.541 -0.3884 -0.3202 -0.3247 26428TIP3 H250184 1.684 4.817 0.390 0.5766 0.9257 -0.4075 26429TIP3 OH250185 3.123 1.996 0.767 -0.2052 -0.4890 0.5119 26429TIP3 H150186 3.034 1.987 0.732 0.3022 -2.3397 -0.4088 26429TIP3 H250187 3.154 2.079 0.730 -0.4688 -1.3361 -1.7716 26430TIP3 OH250188 7.329 5.722 10.302 -0.8832 0.1410 -0.2745 26430TIP3 H150189 7.240 5.689 10.313 -1.3614 1.2207 -0.7635 26430TIP3 H250190 7.357 5.744 10.391 -0.4117 -1.8263 0.1236 26431TIP3 OH250191 11.863 1.896 0.141 -0.0761 -0.1625 0.1263 26431TIP3 H150192 11.864 1.888 0.236 -1.5609 0.7340 0.2567 26431TIP3 H250193 11.780 1.857 0.115 0.3366 -0.4433 -0.8105 26432TIP3 OH250194 11.064 3.020 3.786 0.3061 -0.3639 0.4203 26432TIP3 H150195 11.069 3.092 3.723 0.8253 -1.2938 -0.6454 26432TIP3 H250196 11.092 3.059 3.869 -1.0495 1.0604 0.2654 26433TIP3 OH250197 3.015 3.310 3.231 -0.2962 -0.0249 0.1116 26433TIP3 H150198 3.057 3.347 3.153 0.0167 1.3493 0.9143 26433TIP3 H250199 2.938 3.264 3.196 0.4142 -0.3413 -1.1113 26434TIP3 OH250200 2.036 8.328 3.714 -0.2040 0.0164 -0.1552 26434TIP3 H150201 2.068 8.320 3.804 -2.2039 0.3159 0.6333 26434TIP3 H250202 1.992 8.245 3.697 1.5670 -0.6948 -1.4881 26435TIP3 OH250203 10.468 4.216 10.497 0.0932 0.5103 0.4641 26435TIP3 H150204 10.435 4.143 10.445 -0.4236 2.5680 -2.3228 26435TIP3 H250205 10.396 4.278 10.501 1.2185 1.8419 0.8568 26436TIP3 OH250206 1.848 6.770 1.385 0.2810 0.4080 -0.4362 26436TIP3 H150207 1.933 6.798 1.350 0.6332 1.6739 1.2971 26436TIP3 H250208 1.784 6.824 1.339 0.4533 0.0040 -1.1795 26437TIP3 OH250209 9.245 3.910 0.905 -0.0548 -0.1317 -0.3008 26437TIP3 H150210 9.254 3.963 0.826 -0.9047 0.2980 -0.1241 26437TIP3 H250211 9.231 3.821 0.872 2.7076 -0.5505 -0.5902 26438TIP3 OH250212 0.729 9.749 1.233 -0.1219 -0.1608 -0.4913 26438TIP3 H150213 0.811 9.713 1.265 -0.6596 -0.3409 0.7127 26438TIP3 H250214 0.662 9.710 1.288 -0.8811 1.2078 -0.4005 26439TIP3 OH250215 4.802 5.856 14.263 0.1733 -0.3540 0.3779 26439TIP3 H150216 4.838 5.920 14.202 -1.3047 0.6177 0.4616 26439TIP3 H250217 4.792 5.776 14.211 -0.2283 0.2033 -0.4165 26440TIP3 OH250218 8.661 9.436 3.440 -0.4670 0.3790 -0.8793 26440TIP3 H150219 8.572 9.453 3.410 0.0024 0.0700 -2.5317 26440TIP3 H250220 8.707 9.519 3.427 -0.9676 1.1954 1.9408 26441TIP3 OH250221 9.940 3.984 14.054 -0.5437 0.3898 -0.0586 26441TIP3 H150222 9.883 4.061 14.053 -0.5187 0.4535 -2.1468 26441TIP3 H250223 10.029 4.020 14.052 -0.5174 0.3082 -0.4083 26442TIP3 OH250224 2.087 3.195 12.569 -0.1130 0.0204 0.5341 26442TIP3 H150225 2.128 3.110 12.556 1.0219 0.8661 -2.1485 26442TIP3 H250226 2.115 3.247 12.493 -0.0591 3.0567 2.4418 26443TIP3 OH250227 4.648 4.821 14.028 -0.2311 0.5479 0.4589 26443TIP3 H150228 4.726 4.771 14.003 -1.4431 -0.6144 -1.1820 26443TIP3 H250229 4.588 4.756 14.063 -1.6562 0.8646 -1.2478 26444TIP3 OH250230 11.438 2.170 1.161 0.1674 -0.1835 0.0630 26444TIP3 H150231 11.379 2.211 1.096 -1.3097 0.2501 1.5975 26444TIP3 H250232 11.380 2.145 1.233 2.0375 1.9235 2.5006 26445TIP3 OH250233 5.580 4.422 3.631 -0.6148 -0.3032 -0.0496 26445TIP3 H150234 5.634 4.343 3.633 -1.7168 -1.0653 1.4631 26445TIP3 H250235 5.499 4.395 3.588 -0.7520 0.1600 -0.0851 26446TIP3 OH250236 7.161 2.027 9.667 0.0805 -0.1866 -0.1626 26446TIP3 H150237 7.175 1.939 9.702 -0.1534 -1.0941 -2.2024 26446TIP3 H250238 7.115 2.012 9.584 -1.7545 1.9862 0.3792 26447TIP3 OH250239 8.121 8.994 14.492 -0.0364 0.9588 -0.2933 26447TIP3 H150240 8.116 8.995 14.588 -0.5068 0.4303 -0.3063 26447TIP3 H250241 8.204 8.951 14.473 -0.2628 0.4394 -0.1239 26448TIP3 OH250242 10.757 0.780 0.512 0.1381 -0.1912 -0.2409 26448TIP3 H150243 10.831 0.787 0.573 0.6336 -0.0529 -0.8569 26448TIP3 H250244 10.766 0.692 0.474 0.1139 -0.0906 -0.4796 26449TIP3 OH250245 8.357 11.011 13.865 0.0119 -1.0038 0.2939 26449TIP3 H150246 8.357 10.925 13.907 -2.9851 0.2753 3.3698 26449TIP3 H250247 8.304 11.000 13.786 1.3567 -2.3327 -0.4683 26450TIP3 OH250248 6.904 5.430 15.188 -0.1108 0.5198 -0.5264 26450TIP3 H150249 6.876 5.509 15.143 -1.1048 -0.4139 -1.6065 26450TIP3 H250250 6.907 5.363 15.120 0.9114 -0.3340 0.3279 26451TIP3 OH250251 3.727 8.432 9.508 0.3670 0.0449 -0.5984 26451TIP3 H150252 3.776 8.515 9.508 -2.7365 2.0720 0.5929 26451TIP3 H250253 3.734 8.400 9.597 -0.8370 0.6437 -0.2705 26452TIP3 OH250254 9.517 1.150 0.968 0.4435 -0.3912 -0.6822 26452TIP3 H150255 9.566 1.228 0.993 -0.1205 -0.6996 1.6598 26452TIP3 H250256 9.511 1.099 1.049 -0.4752 -2.1609 -1.8026 26453TIP3 OH250257 10.669 4.024 2.883 -0.7692 0.2378 0.4050 26453TIP3 H150258 10.760 3.999 2.871 -0.9190 0.0067 -0.2958 26453TIP3 H250259 10.671 4.090 2.953 0.0118 0.7101 -0.0440 26454TIP3 OH250260 2.959 2.958 2.783 0.0725 0.4891 0.7645 26454TIP3 H150261 2.972 2.864 2.773 0.9087 0.6470 0.2869 26454TIP3 H250262 2.866 2.971 2.766 0.2641 -0.0396 -0.8302 26455TIP3 OH250263 7.064 11.331 14.946 -0.4529 0.2412 0.3620 26455TIP3 H150264 7.149 11.354 14.908 1.4348 -0.8556 3.5536 26455TIP3 H250265 7.062 11.375 15.031 -3.1341 0.1964 0.4288 26456TIP3 OH250266 3.114 2.178 10.605 -0.1267 -0.2381 0.8248 26456TIP3 H150267 3.175 2.216 10.542 0.7095 -0.9614 1.1879 26456TIP3 H250268 3.115 2.084 10.588 2.9381 -1.0511 4.1690 26457TIP3 OH250269 6.563 0.671 14.741 -0.4251 0.5089 -0.2638 26457TIP3 H150270 6.657 0.657 14.749 -0.6215 -0.9020 -0.1886 26457TIP3 H250271 6.546 0.750 14.792 0.3893 -0.5102 1.6608 26458TIP3 OH250272 9.336 7.061 10.214 0.0125 0.1767 0.4853 26458TIP3 H150273 9.306 7.098 10.297 -0.9911 2.8521 -0.9710 26458TIP3 H250274 9.424 7.097 10.202 -0.5500 1.2838 -0.4350 26459TIP3 OH250275 8.946 1.617 13.576 -0.4289 -0.1757 -0.5752 26459TIP3 H150276 8.986 1.543 13.529 -3.2304 -0.8955 -2.0597 26459TIP3 H250277 8.956 1.691 13.516 1.0501 0.3614 0.2741 26460TIP3 OH250278 12.089 0.047 14.790 0.2282 0.4086 -0.5392 26460TIP3 H150279 0.016 12.093 14.766 1.4332 0.6066 1.1246 26460TIP3 H250280 12.004 0.014 14.817 -0.0073 -0.1036 -1.8475 26461TIP3 OH250281 8.883 1.766 3.555 0.3216 0.1838 -0.3467 26461TIP3 H150282 8.886 1.855 3.590 0.5709 0.7478 -1.7683 26461TIP3 H250283 8.954 1.762 3.491 2.3382 -2.0000 1.8219 26462TIP3 OH250284 11.126 1.134 11.029 0.1410 -0.1703 0.4725 26462TIP3 H150285 11.121 1.124 11.124 -0.2723 -1.2851 0.3490 26462TIP3 H250286 11.171 1.218 11.016 0.7790 -0.3100 1.6442 26463TIP3 OH250287 11.210 7.172 4.465 0.0759 0.1163 0.1060 26463TIP3 H150288 11.182 7.095 4.514 -0.2496 -1.1120 -1.8700 26463TIP3 H250289 11.130 7.223 4.452 0.3658 1.0529 1.7796 26464TIP3 OH250290 6.015 3.482 13.119 -0.1142 0.1930 0.5825 26464TIP3 H150291 6.109 3.488 13.105 -0.0214 -2.3316 -0.3558 26464TIP3 H250292 6.006 3.450 13.209 -0.1547 1.3353 1.0070 26465TIP3 OH250293 9.835 3.551 0.754 0.2122 0.3759 -0.3848 26465TIP3 H150294 9.740 3.560 0.761 -0.0853 -1.2965 -1.5718 26465TIP3 H250295 9.867 3.640 0.745 -1.3471 0.9094 -1.0094 26466TIP3 OH250296 3.290 8.939 11.449 0.0935 0.1752 -0.4462 26466TIP3 H150297 3.340 9.020 11.459 0.5692 -0.2971 1.5372 26466TIP3 H250298 3.227 8.957 11.379 0.1039 2.2983 0.0423 26467TIP3 OH250299 6.537 8.056 3.329 0.0318 -0.1422 -0.5626 26467TIP3 H150300 6.613 8.054 3.271 -0.7345 1.2350 -1.6906 26467TIP3 H250301 6.507 7.965 3.332 -0.3025 -0.1904 -2.9547 26468TIP3 OH250302 1.738 5.869 12.117 0.3834 -0.3226 -0.1048 26468TIP3 H150303 1.699 5.925 12.049 -0.7731 -0.7910 0.1341 26468TIP3 H250304 1.667 5.808 12.140 1.2678 -1.1852 0.4006 26469TIP3 OH250305 9.339 8.394 12.877 0.2106 0.0160 0.0892 26469TIP3 H150306 9.273 8.328 12.855 0.1171 0.4705 -1.0227 26469TIP3 H250307 9.375 8.422 12.793 -0.0450 1.6767 0.5047 26470TIP3 OH250308 3.511 2.721 0.089 0.3192 0.4465 -0.4238 26470TIP3 H150309 3.536 2.698 0.179 1.2016 -1.6029 -1.1621 26470TIP3 H250310 3.506 2.638 0.043 0.1271 1.4875 -2.3704 26471TIP3 OH250311 5.111 4.453 11.825 -0.2271 -0.6783 -0.5992 26471TIP3 H150312 5.111 4.384 11.758 1.0520 -1.5810 0.2824 26471TIP3 H250313 5.083 4.409 11.905 1.7244 -0.4905 0.2338 26472TIP3 OH250314 11.080 9.442 1.186 0.0369 -0.3603 0.0800 26472TIP3 H150315 11.159 9.472 1.141 1.0663 1.2313 2.7204 26472TIP3 H250316 11.090 9.347 1.191 2.3879 -0.1399 1.2000 26473TIP3 OH250317 3.094 10.881 5.144 0.1227 0.2250 -0.1383 26473TIP3 H150318 3.081 10.800 5.193 -0.9806 1.5147 1.8235 26473TIP3 H250319 3.036 10.873 5.068 0.5241 -1.0730 -0.3255 26474TIP3 OH250320 0.264 4.127 0.353 -0.0171 0.0088 0.1658 26474TIP3 H150321 0.270 4.047 0.405 -1.7993 0.9046 1.8978 26474TIP3 H250322 0.186 4.116 0.299 -0.4248 0.6370 0.6047 26475TIP3 OH250323 7.904 1.291 0.556 0.0014 0.9632 0.3759 26475TIP3 H150324 7.816 1.323 0.579 -0.7972 -0.0646 -1.0813 26475TIP3 H250325 7.895 1.261 0.466 1.5380 -0.3351 0.6299 26476TIP3 OH250326 11.670 1.272 15.042 -0.2542 -0.2039 0.5069 26476TIP3 H150327 11.704 1.221 15.116 0.6177 -0.3120 0.0442 26476TIP3 H250328 11.741 1.271 14.978 -0.6319 0.7137 0.0612 26477TIP3 OH250329 10.116 6.969 1.023 0.5447 -0.2583 0.0577 26477TIP3 H150330 10.118 7.037 1.090 -0.1068 0.0453 -0.2162 26477TIP3 H250331 10.023 6.962 0.999 0.9092 0.5797 -1.7469 26478TIP3 OH250332 6.573 2.231 5.221 -1.0956 -0.1160 -0.5795 26478TIP3 H150333 6.478 2.218 5.219 -1.1292 -0.8045 1.7160 26478TIP3 H250334 6.609 2.142 5.221 -0.5701 0.0800 0.5555 26479TIP3 OH250335 9.328 11.465 2.674 0.3607 -0.6793 -0.0763 26479TIP3 H150336 9.329 11.545 2.623 -0.6883 -0.8422 -0.3665 26479TIP3 H250337 9.407 11.470 2.728 0.3523 0.4954 -0.1570 26480TIP3 OH250338 9.948 5.639 11.845 0.0372 -0.7788 0.1252 26480TIP3 H150339 9.991 5.705 11.791 -0.9193 -0.6731 -0.5242 26480TIP3 H250340 10.014 5.615 11.910 1.2585 -1.0236 -1.1658 26481TIP3 OH250341 12.054 6.988 15.223 0.2976 0.2098 0.0687 26481TIP3 H150342 0.009 7.019 15.178 -1.0650 2.1756 -1.1538 26481TIP3 H250343 12.032 7.058 15.284 -1.0928 0.2468 -0.4231 26482TIP3 OH250344 3.519 6.722 1.500 0.2840 0.1815 -0.0550 26482TIP3 H150345 3.453 6.655 1.511 1.1975 -0.6491 0.5420 26482TIP3 H250346 3.504 6.757 1.412 -0.6042 -0.3534 -0.1256 26483TIP3 OH250347 1.695 3.283 10.710 0.1368 0.5463 0.1471 26483TIP3 H150348 1.635 3.336 10.658 -0.2326 0.8826 0.9052 26483TIP3 H250349 1.758 3.249 10.646 -0.6240 0.4992 -0.6005 26484TIP3 OH250350 1.104 3.509 2.570 -0.7340 0.0775 -0.3867 26484TIP3 H150351 1.167 3.451 2.527 -0.8293 0.3022 -0.8385 26484TIP3 H250352 1.100 3.478 2.660 -1.4215 -1.1771 -0.8283 26485TIP3 OH250353 8.117 9.266 12.106 -0.1050 0.0416 -0.5729 26485TIP3 H150354 8.171 9.218 12.044 -0.4524 -1.4821 0.2560 26485TIP3 H250355 8.046 9.304 12.053 -0.0434 -0.6899 -1.1944 26486TIP3 OH250356 10.233 3.779 11.233 0.4038 0.4063 -0.5315 26486TIP3 H150357 10.161 3.828 11.273 -0.9807 -1.3694 -0.7228 26486TIP3 H250358 10.296 3.767 11.304 -0.2269 0.6052 0.0733 26487TIP3 OH250359 10.279 8.588 10.945 -0.2679 0.3772 0.4667 26487TIP3 H150360 10.234 8.533 11.010 -1.5581 -1.0186 -1.5036 26487TIP3 H250361 10.241 8.675 10.958 -1.6932 -0.2245 0.5638 26488TIP3 OH250362 0.512 3.460 15.136 -0.1580 0.2087 -0.8006 26488TIP3 H150363 0.536 3.548 15.167 -1.1860 0.3486 -0.3671 26488TIP3 H250364 0.592 3.427 15.095 0.7087 0.7260 0.4286 26489TIP3 OH250365 6.375 9.664 5.060 1.1262 -0.4260 0.1135 26489TIP3 H150366 6.367 9.755 5.090 0.3732 -0.7822 1.0519 26489TIP3 H250367 6.289 9.643 5.024 0.7163 -1.3282 1.5681 26490TIP3 OH250368 6.107 2.921 0.537 -0.6366 -0.6373 0.0031 26490TIP3 H150369 6.085 3.005 0.498 -0.6321 -1.6694 -2.3629 26490TIP3 H250370 6.063 2.922 0.622 -1.8927 1.1530 -0.6148 26491TIP3 OH250371 1.327 4.268 13.852 0.3707 0.3703 -0.4341 26491TIP3 H150372 1.325 4.301 13.762 0.3230 0.5486 -0.3706 26491TIP3 H250373 1.313 4.346 13.905 -0.2408 0.1723 -0.2964 26492TIP3 OH250374 3.166 7.623 13.486 -0.0316 -0.4250 0.3938 26492TIP3 H150375 3.129 7.535 13.484 -1.3888 0.1196 -1.0203 26492TIP3 H250376 3.215 7.630 13.404 0.6741 -0.1120 0.8380 26493TIP3 OH250377 10.490 11.303 11.970 -0.0023 0.0236 0.0366 26493TIP3 H150378 10.517 11.245 12.041 0.0064 0.9467 0.8172 26493TIP3 H250379 10.457 11.381 12.015 -1.6827 -0.0790 -0.9377 26494TIP3 OH250380 2.694 3.233 2.900 0.3285 -0.2660 0.5569 26494TIP3 H150381 2.696 3.159 2.839 1.2014 -0.3174 0.6412 26494TIP3 H250382 2.717 3.194 2.984 3.7707 0.5138 0.1297 26495TIP3 OH250383 0.003 0.421 2.193 0.6224 -0.4697 0.2676 26495TIP3 H150384 0.068 0.362 2.154 0.2490 0.4295 -1.8324 26495TIP3 H250385 0.053 0.496 2.223 0.7589 -0.5577 0.2586 26496TIP3 OH250386 8.313 0.484 4.976 -0.7792 0.1487 -0.1341 26496TIP3 H150387 8.378 0.418 4.952 -1.4246 -0.7630 0.5679 26496TIP3 H250388 8.350 0.567 4.945 0.9839 -0.2634 0.7766 26497TIP3 OH250389 7.787 7.413 13.155 0.2480 -0.3333 -0.3621 26497TIP3 H150390 7.779 7.344 13.221 3.2061 -0.2444 0.1880 26497TIP3 H250391 7.764 7.494 13.201 -1.4696 -0.6743 -0.5409 26498TIP3 OH250392 6.136 9.345 15.199 0.4754 -0.2575 0.0198 26498TIP3 H150393 6.157 9.409 15.131 -0.1561 -0.4302 -0.3488 26498TIP3 H250394 6.192 9.270 15.178 -0.0619 -0.4932 -0.6055 26499TIP3 OH250395 3.443 3.316 11.764 0.3602 0.2236 -0.5221 26499TIP3 H150396 3.383 3.327 11.838 -0.0421 0.4892 -0.8805 26499TIP3 H250397 3.450 3.221 11.754 -2.2643 0.0935 -2.2354 26500TIP3 OH250398 4.470 2.389 12.785 0.2287 -0.7069 0.0218 26500TIP3 H150399 4.528 2.320 12.752 2.7241 1.9046 -1.5261 26500TIP3 H250400 4.473 2.457 12.719 -1.8984 1.0767 1.5862 26501TIP3 OH250401 4.427 1.398 8.857 -0.2212 -0.4054 -0.4998 26501TIP3 H150402 4.350 1.341 8.853 -2.1360 1.8853 0.8210 26501TIP3 H250403 4.490 1.350 8.910 -2.3484 -0.7833 1.8883 26502TIP3 OH250404 8.737 2.136 13.446 -0.3180 0.8321 -0.5752 26502TIP3 H150405 8.660 2.097 13.489 -0.8972 0.8284 -1.5743 26502TIP3 H250406 8.728 2.230 13.462 0.7669 0.6422 1.3409 26503TIP3 OH250407 5.024 9.627 0.665 -0.4538 0.0550 0.6457 26503TIP3 H150408 5.086 9.658 0.732 1.3384 -1.4133 -0.2336 26503TIP3 H250409 4.977 9.555 0.707 0.3989 -0.6120 0.4911 26504TIP3 OH250410 10.624 3.088 0.298 0.0842 0.0240 0.2466 26504TIP3 H150411 10.562 3.142 0.348 0.3506 -1.2547 2.0647 26504TIP3 H250412 10.579 3.070 0.215 -1.6744 -0.2289 1.1987 26505TIP3 OH250413 8.348 1.931 9.430 0.0412 0.3680 0.4305 26505TIP3 H150414 8.355 2.008 9.487 -0.6752 1.2784 -0.6689 26505TIP3 H250415 8.423 1.876 9.455 1.5192 2.1521 0.1961 26506TIP3 OH250416 7.432 4.809 13.997 0.6095 -0.2335 -0.7621 26506TIP3 H150417 7.467 4.898 13.991 -1.4814 0.5650 -2.5063 26506TIP3 H250418 7.352 4.811 13.944 -0.6790 -2.6030 0.8963 26507TIP3 OH250419 1.183 11.690 3.789 -0.3771 0.1701 -0.0007 26507TIP3 H150420 1.176 11.766 3.847 -0.1107 0.2001 -0.0099 26507TIP3 H250421 1.274 11.663 3.796 -0.4677 -0.1359 -0.0163 26508TIP3 OH250422 7.920 1.560 4.949 0.3894 0.7438 -0.1019 26508TIP3 H150423 7.870 1.589 4.873 -1.1373 -0.5815 0.3496 26508TIP3 H250424 7.856 1.555 5.019 1.4348 0.3012 0.8589 26509TIP3 OH250425 3.217 12.117 14.766 0.0691 -0.2175 0.3207 26509TIP3 H150426 3.179 12.073 14.841 -1.3682 1.3410 0.5525 26509TIP3 H250427 3.215 12.052 14.696 -0.0459 -1.1756 1.1996 26510TIP3 OH250428 0.672 1.494 10.752 -0.5920 0.4314 -0.4500 26510TIP3 H150429 0.766 1.502 10.764 -0.5680 -0.7918 0.4319 26510TIP3 H250430 0.637 1.581 10.769 0.1290 0.2889 2.1652 26511TIP3 OH250431 8.088 8.956 13.683 -0.1514 0.1849 -0.4087 26511TIP3 H150432 8.144 9.034 13.679 -1.0097 0.7440 -2.3185 26511TIP3 H250433 8.149 8.884 13.701 0.6131 1.2907 1.6718 26512TIP3 OH250434 4.030 9.865 14.299 -0.2743 0.2903 0.3881 26512TIP3 H150435 4.086 9.936 14.267 -0.1536 0.3446 0.7164 26512TIP3 H250436 4.059 9.788 14.251 -0.6111 0.5176 -0.1996 26513TIP3 OH250437 9.113 2.033 10.030 0.1001 0.2115 0.1920 26513TIP3 H150438 9.080 1.953 10.070 0.0465 0.4991 0.7229 26513TIP3 H250439 9.208 2.023 10.032 0.1358 0.6379 1.2667 26514TIP3 OH250440 3.708 10.542 2.076 0.0379 0.2652 0.3250 26514TIP3 H150441 3.782 10.544 2.137 -1.0854 0.2075 1.7473 26514TIP3 H250442 3.666 10.628 2.086 0.1959 0.4958 -0.8547 26515TIP3 OH250443 7.941 8.359 11.124 0.1222 0.9512 -0.6531 26515TIP3 H150444 7.887 8.316 11.190 -0.0756 1.0552 -0.7467 26515TIP3 H250445 8.025 8.375 11.167 -0.4207 2.1867 -0.0080 26516TIP3 OH250446 4.841 10.637 2.468 -0.1995 0.4710 -0.0368 26516TIP3 H150447 4.910 10.640 2.401 -1.6154 0.4173 -1.5605 26516TIP3 H250448 4.840 10.546 2.496 0.5524 0.5383 0.2575 26517TIP3 OH250449 4.734 6.607 11.579 0.0043 0.1182 -0.7787 26517TIP3 H150450 4.796 6.565 11.639 -1.0143 1.8983 1.7022 26517TIP3 H250451 4.705 6.537 11.521 0.8713 -1.8145 1.0033 26518TIP3 OH250452 1.752 8.042 1.894 -0.2180 -0.0446 -0.2439 26518TIP3 H150453 1.769 8.133 1.869 -0.3908 0.2198 0.5754 26518TIP3 H250454 1.804 7.990 1.832 0.3098 0.6251 -0.3756 26519TIP3 OH250455 5.118 0.955 12.345 0.1225 0.4780 0.4313 26519TIP3 H150456 5.116 0.971 12.439 3.1904 1.3423 0.4806 26519TIP3 H250457 5.112 0.859 12.336 0.4598 0.3432 1.5642 26520TIP3 OH250458 0.280 4.575 15.248 -0.0535 0.2610 -0.4894 26520TIP3 H150459 0.295 4.567 15.154 -1.4247 1.0100 -0.8108 26520TIP3 H250460 0.227 4.498 15.270 0.0490 0.2198 -0.3866 26521TIP3 OH250461 11.237 2.455 1.395 -0.6835 -0.2787 -0.0914 26521TIP3 H150462 11.257 2.361 1.400 -0.7291 -0.5005 -2.8357 26521TIP3 H250463 11.253 2.487 1.484 -0.0291 -2.7414 0.7712 26522TIP3 OH250464 0.144 9.669 0.342 0.5345 -0.3565 -0.0273 26522TIP3 H150465 0.091 9.748 0.330 1.7761 0.7472 1.2925 26522TIP3 H250466 0.093 9.615 0.403 0.3567 0.1336 0.2657 26523TIP3 OH250467 1.784 4.044 5.400 -0.5486 0.1079 -0.2683 26523TIP3 H150468 1.747 3.963 5.433 -0.2826 1.2657 3.2563 26523TIP3 H250469 1.709 4.102 5.387 -0.4903 0.4816 0.9431 26524TIP3 OH250470 1.773 8.249 6.225 1.2475 0.0150 -0.3758 26524TIP3 H150471 1.729 8.194 6.161 4.0403 -2.1373 -0.6369 26524TIP3 H250472 1.804 8.324 6.175 0.6297 -0.0281 -0.8300 26525TIP3 OH250473 2.743 6.471 15.179 -0.6370 0.0192 0.4069 26525TIP3 H150474 2.785 6.544 15.133 -0.8087 -0.1594 -0.0382 26525TIP3 H250475 2.785 6.470 15.265 2.6052 -2.0468 -0.9670 26526TIP3 OH250476 5.742 1.839 4.623 -0.2370 -0.2805 0.4081 26526TIP3 H150477 5.727 1.795 4.539 1.6224 1.7642 -1.1173 26526TIP3 H250478 5.810 1.787 4.666 2.8032 1.4511 -1.8963 26527TIP3 OH250479 5.055 11.214 6.216 0.0933 0.0016 0.2359 26527TIP3 H150480 5.061 11.287 6.154 -1.1787 -0.0008 0.0766 26527TIP3 H250481 5.002 11.149 6.170 -0.0501 -0.3999 0.9589 26528TIP3 OH250482 3.412 3.032 13.672 0.4583 -0.5415 0.1073 26528TIP3 H150483 3.403 2.954 13.618 -3.3100 -0.7669 0.8030 26528TIP3 H250484 3.353 3.096 13.633 -1.5627 -0.3267 3.1513 26529TIP3 OH250485 6.079 3.090 12.437 -0.6026 -0.0057 0.4377 26529TIP3 H150486 6.155 3.140 12.407 -0.0067 -0.3702 1.3010 26529TIP3 H250487 6.031 3.071 12.357 -0.2662 1.0044 -0.0256 26530TIP3 OH250488 7.234 3.318 0.610 0.2417 -0.2338 -0.3634 26530TIP3 H150489 7.178 3.291 0.683 -0.0666 0.2043 -0.4281 26530TIP3 H250490 7.301 3.373 0.650 -1.1281 1.7481 -0.6288 26531TIP3 OH250491 3.234 6.409 13.324 -0.3126 -0.0514 -0.3112 26531TIP3 H150492 3.311 6.388 13.270 -1.1586 2.5041 -2.8315 26531TIP3 H250493 3.243 6.503 13.342 -1.2048 -0.3893 2.2817 26532TIP3 OH250494 11.611 3.869 10.464 -0.0400 -0.2838 0.6852 26532TIP3 H150495 11.531 3.849 10.415 0.7818 2.3960 -2.0512 26532TIP3 H250496 11.679 3.819 10.420 0.4121 0.6625 0.2857 26533TIP3 OH250497 3.347 3.068 15.385 0.3621 -0.7510 0.0486 26533TIP3 H150498 3.345 3.099 15.295 -0.0410 -0.5090 0.1361 26533TIP3 H250499 3.388 2.982 15.380 0.0406 -0.8790 -0.4080 26534TIP3 OH250500 0.464 11.007 0.956 -0.0600 -0.4809 -0.1054 26534TIP3 H150501 0.399 10.956 0.908 -1.8737 1.4696 0.1442 26534TIP3 H250502 0.539 11.011 0.896 -1.1878 -0.5272 -1.5836 26535TIP3 OH250503 12.013 1.633 10.780 -0.1831 0.4192 -0.2450 26535TIP3 H150504 11.990 1.565 10.716 1.1449 0.7079 -1.0707 26535TIP3 H250505 12.028 1.711 10.727 0.0411 0.9096 0.5257 26536TIP3 OH250506 4.084 11.843 14.751 0.2298 -0.0033 -0.1382 26536TIP3 H150507 4.021 11.915 14.747 -0.6208 -0.6697 0.7091 26536TIP3 H250508 4.066 11.790 14.673 0.5399 0.4373 -0.5135 26537TIP3 OH250509 10.663 9.833 10.786 -0.7862 0.2078 -0.8794 26537TIP3 H150510 10.607 9.901 10.750 -1.4938 -0.6327 -1.4044 26537TIP3 H250511 10.644 9.755 10.733 -0.2055 -0.4747 -0.1134 26538TIP3 OH250512 5.388 2.559 3.600 -0.3853 0.7190 -0.0327 26538TIP3 H150513 5.374 2.469 3.571 -1.1850 0.3810 1.3352 26538TIP3 H250514 5.421 2.551 3.689 0.9412 1.7564 -0.3993 26539TIP3 OH250515 8.145 3.226 13.594 -0.2373 -0.0776 0.3548 26539TIP3 H150516 8.122 3.153 13.536 -2.8151 1.0651 -0.1635 26539TIP3 H250517 8.223 3.264 13.553 -0.4333 -0.9107 -0.8671 26540TIP3 OH250518 2.035 7.355 6.473 -0.1746 0.1065 -0.3630 26540TIP3 H150519 1.983 7.304 6.535 0.9402 1.1741 1.5333 26540TIP3 H250520 2.001 7.329 6.387 -0.4661 -2.9003 0.5287 26541TIP3 OH250521 0.084 9.476 4.943 0.2164 0.1890 0.0225 26541TIP3 H150522 0.159 9.535 4.937 0.5744 -0.3983 -1.8354 26541TIP3 H250523 0.018 9.514 4.884 0.0618 -0.6925 -0.3939 26542TIP3 OH250524 6.659 5.849 14.703 -0.0867 0.3756 -0.4825 26542TIP3 H150525 6.726 5.902 14.661 0.0674 -0.3730 -1.1871 26542TIP3 H250526 6.707 5.778 14.746 -0.3253 0.5647 0.1164 26543TIP3 OH250527 7.369 8.454 10.955 -0.6709 -0.1806 -0.7013 26543TIP3 H150528 7.335 8.419 11.038 -1.0909 3.3433 0.7721 26543TIP3 H250529 7.303 8.518 10.927 1.1656 1.3333 -1.8218 26544TIP3 OH250530 2.137 0.284 14.490 0.1903 -0.6749 0.0465 26544TIP3 H150531 2.105 0.374 14.498 -1.2853 -1.2112 0.4011 26544TIP3 H250532 2.215 0.281 14.546 0.3629 0.4194 -0.1185 26545TIP3 OH250533 0.572 2.753 14.107 -0.4786 -0.0290 0.0106 26545TIP3 H150534 0.568 2.849 14.104 2.1958 0.2154 1.1520 26545TIP3 H250535 0.653 2.731 14.061 0.2478 -1.4997 1.8524 26546TIP3 OH250536 4.163 2.602 12.259 -0.0174 0.1770 -0.3404 26546TIP3 H150537 4.088 2.648 12.296 0.7225 0.9605 0.2206 26546TIP3 H250538 4.141 2.509 12.267 -1.4081 0.4209 -1.2320 26547TIP3 OH250539 2.563 10.795 0.146 -0.1131 -0.5623 -0.0338 26547TIP3 H150540 2.518 10.747 0.215 0.0783 -1.8621 -0.7873 26547TIP3 H250541 2.492 10.827 0.089 -0.1864 -1.0759 -0.2370 26548TIP3 OH250542 5.057 11.046 11.893 0.0508 0.4073 -0.2412 26548TIP3 H150543 5.035 11.139 11.898 2.9696 1.1366 1.2935 26548TIP3 H250544 5.072 11.031 11.800 -2.0454 0.9964 -0.7260 26549TIP3 OH250545 6.673 2.792 15.315 -0.0053 0.4136 -0.3062 26549TIP3 H150546 6.760 2.781 15.276 1.5155 -0.9104 3.0033 26549TIP3 H250547 6.630 2.708 15.301 0.7027 -0.2135 1.0435 26550TIP3 OH250548 5.882 9.700 3.622 0.4808 0.4306 0.2232 26550TIP3 H150549 5.977 9.689 3.609 0.0941 -1.2000 -1.7358 26550TIP3 H250550 5.869 9.689 3.716 1.9998 -1.6122 0.2534 26551TIP3 OH250551 4.380 0.990 4.744 0.0542 -0.1106 0.1750 26551TIP3 H150552 4.471 0.963 4.729 -0.1184 0.1050 -1.4203 26551TIP3 H250553 4.329 0.936 4.683 -1.0792 -1.2614 2.0297 26552TIP3 OH250554 2.682 4.157 12.182 0.1462 0.1615 -0.2309 26552TIP3 H150555 2.649 4.247 12.181 1.1262 0.6063 1.8277 26552TIP3 H250556 2.606 4.105 12.209 -0.2624 0.4390 -0.8215 26553TIP3 OH250557 7.484 9.900 9.936 0.1388 0.3647 -1.1384 26553TIP3 H150558 7.388 9.897 9.941 0.1232 1.6137 -0.1680 26553TIP3 H250559 7.507 9.836 9.869 -1.4419 0.8229 -2.1613 26554TIP3 OH250560 7.127 0.024 13.497 -0.2186 0.3786 -0.0443 26554TIP3 H150561 7.130 0.112 13.536 0.7052 0.1670 0.4176 26554TIP3 H250562 7.083 12.094 13.563 -0.0439 0.3381 0.0430 26555TIP3 OH250563 0.442 10.669 0.070 0.1875 -0.2547 -0.4597 26555TIP3 H150564 0.441 10.761 0.042 -0.0345 0.0945 0.6549 26555TIP3 H250565 0.353 10.653 0.102 0.2513 -0.8377 -0.5638 26556TIP3 OH250566 10.322 6.114 2.966 -0.1514 -0.2966 -0.3005 26556TIP3 H150567 10.399 6.154 3.006 -0.3765 -0.3118 0.1557 26556TIP3 H250568 10.257 6.184 2.967 -0.6005 -0.7057 0.6508 26557TIP3 OH250569 10.984 6.198 0.086 -0.1239 0.2204 0.3647 26557TIP3 H150570 11.055 6.260 0.075 0.0059 0.1376 0.7401 26557TIP3 H250571 10.983 6.148 0.004 -0.4860 0.9727 -0.0998 26558TIP3 OH250572 7.633 1.219 0.858 0.5971 -0.2391 -0.3752 26558TIP3 H150573 7.670 1.143 0.813 2.4477 0.3823 -0.0156 26558TIP3 H250574 7.643 1.290 0.794 -0.8078 -0.2191 -0.5854 26559TIP3 OH250575 4.957 10.313 1.233 0.1231 -0.2134 0.3149 26559TIP3 H150576 5.003 10.233 1.210 2.4095 0.9782 0.4961 26559TIP3 H250577 4.939 10.305 1.327 -0.6758 -0.9720 0.1068 26560TIP3 OH250578 1.314 11.853 14.215 -0.5384 -0.6735 -0.3300 26560TIP3 H150579 1.306 11.900 14.298 0.4549 -0.3470 -0.4084 26560TIP3 H250580 1.408 11.839 14.204 -0.6673 -0.8201 -1.3424 26561TIP3 OH250581 8.348 9.806 2.056 -0.2423 -0.5972 -0.1481 26561TIP3 H150582 8.343 9.880 1.996 0.4982 -0.2427 0.2083 26561TIP3 H250583 8.298 9.833 2.132 -0.5700 -0.7569 -0.3022 26562TIP3 OH250584 6.780 3.229 11.934 0.0495 0.3118 -0.2220 26562TIP3 H150585 6.800 3.299 11.997 1.2442 1.2159 -1.5632 26562TIP3 H250586 6.720 3.270 11.872 0.1444 -0.0969 -0.5826 26563TIP3 OH250587 3.057 0.878 0.620 -0.4301 0.6057 -0.4289 26563TIP3 H150588 3.051 0.782 0.619 0.0792 0.5475 0.6618 26563TIP3 H250589 3.009 0.905 0.542 0.2938 -0.5796 -1.3262 26564TIP3 OH250590 9.146 9.247 14.196 -0.3423 0.1404 0.5714 26564TIP3 H150591 9.076 9.286 14.249 -0.1213 0.8013 0.3886 26564TIP3 H250592 9.121 9.155 14.188 -1.7176 0.5422 -0.2900 26565TIP3 OH250593 0.861 3.274 14.137 -0.5982 0.2468 0.3786 26565TIP3 H150594 0.812 3.196 14.111 -0.2917 0.5809 -1.3314 26565TIP3 H250595 0.848 3.280 14.231 1.4191 -3.2790 1.0436 26566TIP3 OH250596 11.451 7.684 13.348 -0.1449 0.3397 0.1571 26566TIP3 H150597 11.498 7.608 13.382 -0.3556 0.3366 0.4468 26566TIP3 H250598 11.361 7.653 13.336 -0.5599 0.9094 1.5880 26567TIP3 OH250599 5.937 5.610 5.722 0.2233 0.1953 -0.2303 26567TIP3 H150600 6.015 5.589 5.671 0.9500 0.5059 0.7343 26567TIP3 H250601 5.866 5.563 5.678 0.5459 1.5939 -2.4107 26568TIP3 OH250602 1.212 6.610 5.324 0.1394 0.0341 0.1495 26568TIP3 H150603 1.205 6.557 5.244 1.4834 -0.8885 0.6047 26568TIP3 H250604 1.160 6.562 5.388 -1.6466 1.2185 -0.3403 26569TIP3 OH250605 1.779 4.926 13.028 0.5131 -0.1628 0.8877 26569TIP3 H150606 1.779 5.022 13.022 -0.7162 -0.1607 0.6687 26569TIP3 H250607 1.736 4.897 12.948 2.6056 -1.0028 0.0247 26570TIP3 OH250608 0.254 10.021 4.924 -0.2487 0.1446 0.4058 26570TIP3 H150609 0.303 9.963 4.865 -0.6742 -0.6848 0.8491 26570TIP3 H250610 0.257 10.106 4.881 0.9427 -0.0490 0.0501 26571TIP3 OH250611 4.601 1.332 1.041 -0.0223 0.3186 -0.1034 26571TIP3 H150612 4.623 1.263 0.978 -0.3914 0.1065 -0.0023 26571TIP3 H250613 4.683 1.378 1.055 -0.0303 0.6626 -1.0978 26572TIP3 OH250614 0.938 8.947 10.899 -0.4036 0.1217 0.2349 26572TIP3 H150615 1.022 8.990 10.881 -0.5847 0.0505 -0.8770 26572TIP3 H250616 0.909 8.983 10.983 0.4966 0.5238 0.3787 26573TIP3 OH250617 11.705 5.151 3.071 0.0057 0.0554 0.1607 26573TIP3 H150618 11.660 5.106 3.001 0.8184 -1.5015 0.5855 26573TIP3 H250619 11.710 5.242 3.042 0.1125 -0.4950 -1.6899 26574TIP3 OH250620 6.116 10.899 13.405 -0.6754 -0.1136 0.0442 26574TIP3 H150621 6.094 10.841 13.333 -1.5657 1.7790 -1.2818 26574TIP3 H250622 6.210 10.915 13.396 -0.7848 0.1234 -0.7345 26575TIP3 OH250623 1.281 2.972 13.998 0.3218 -0.3455 0.1226 26575TIP3 H150624 1.285 2.888 14.045 0.5794 -0.0183 0.6974 26575TIP3 H250625 1.369 3.008 14.007 0.0776 0.2093 0.2964 26576TIP3 OH250626 5.197 8.892 0.798 0.0871 -0.7760 -0.0245 26576TIP3 H150627 5.122 8.846 0.836 0.0695 0.1588 1.1578 26576TIP3 H250628 5.242 8.930 0.874 -1.1680 3.0967 -0.9949 26577TIP3 OH250629 2.711 3.419 4.365 -0.1175 0.6927 0.3992 26577TIP3 H150630 2.663 3.461 4.294 -0.7431 -0.5410 0.0553 26577TIP3 H250631 2.739 3.491 4.421 0.8724 1.7392 -1.3636 26578TIP3 OH250632 12.054 5.757 13.378 0.2867 -0.2828 0.1354 26578TIP3 H150633 12.026 5.672 13.343 1.5404 -1.4243 1.7587 26578TIP3 H250634 12.018 5.759 13.467 -0.9927 1.5896 -0.3597 26579TIP3 OH250635 8.032 10.104 1.671 -0.1919 -0.4272 0.2809 26579TIP3 H150636 7.990 10.126 1.754 -0.1432 0.0340 0.1876 26579TIP3 H250637 7.966 10.054 1.623 -0.5248 0.0203 0.2645 26580TIP3 OH250638 9.489 7.896 1.472 0.3566 0.2201 -0.1580 26580TIP3 H150639 9.546 7.940 1.410 0.5247 -0.5876 -0.5782 26580TIP3 H250640 9.451 7.967 1.524 1.7731 0.7638 0.1687 26581TIP3 OH250641 7.682 4.202 3.198 0.7220 -0.6428 -0.2898 26581TIP3 H150642 7.681 4.238 3.109 3.8754 -0.1426 -0.2091 26581TIP3 H250643 7.768 4.225 3.233 1.2624 -4.4773 1.3959 26582TIP3 OH250644 11.489 7.762 4.117 -0.3291 -0.1540 0.4519 26582TIP3 H150645 11.499 7.676 4.158 0.1373 0.2309 1.1656 26582TIP3 H250646 11.561 7.767 4.054 -1.6594 -1.1750 -1.2390 26583TIP3 OH250647 1.517 5.374 3.362 -0.0342 -0.5752 0.0484 26583TIP3 H150648 1.458 5.405 3.431 0.6061 -1.7575 1.1764 26583TIP3 H250649 1.460 5.331 3.298 -0.5705 -0.0486 0.1636 26584TIP3 OH250650 3.593 8.504 1.595 -0.0416 -0.2055 -0.1493 26584TIP3 H150651 3.549 8.558 1.661 0.1717 -0.2679 0.0450 26584TIP3 H250652 3.573 8.414 1.620 -1.0022 -0.2147 -0.8886 26585TIP3 OH250653 2.793 8.720 10.633 -0.2373 -0.2092 -0.1196 26585TIP3 H150654 2.851 8.646 10.615 0.8492 0.6749 -0.3439 26585TIP3 H250655 2.850 8.797 10.628 -1.1872 0.5913 0.8395 26586TIP3 OH250656 7.582 8.630 9.858 0.5271 0.0870 0.2110 26586TIP3 H150657 7.676 8.634 9.874 0.5785 -0.3189 0.0430 26586TIP3 H250658 7.569 8.546 9.813 -0.0934 -0.5558 1.5007 26587TIP3 OH250659 0.953 10.019 12.097 0.0897 0.0341 -0.0924 26587TIP3 H150660 0.900 9.959 12.149 0.6227 -1.6496 -1.4445 26587TIP3 H250661 0.890 10.066 12.043 -0.2295 -0.1146 0.1471 26588TIP3 OH250662 4.692 10.954 2.239 -0.1999 0.4757 -0.3455 26588TIP3 H150663 4.773 10.976 2.286 -0.3005 0.9474 -0.3928 26588TIP3 H250664 4.650 10.888 2.295 0.7931 -0.6809 -0.9106 26589TIP3 OH250665 6.237 0.126 14.149 0.4704 -0.0662 -0.1058 26589TIP3 H150666 6.242 0.050 14.091 1.2476 -0.3872 0.3510 26589TIP3 H250667 6.243 0.201 14.091 -0.0179 -0.3582 -0.5396 26590TIP3 OH250668 10.129 9.564 0.797 -0.6015 -0.4942 0.6209 26590TIP3 H150669 10.066 9.494 0.813 -1.2426 -0.7368 -2.2586 26590TIP3 H250670 10.138 9.567 0.701 2.9309 0.2986 0.8091 26591TIP3 OH250671 8.373 1.645 3.458 0.2077 -0.2631 -0.1775 26591TIP3 H150672 8.356 1.723 3.512 0.3709 0.3163 -0.9549 26591TIP3 H250673 8.323 1.659 3.378 -0.4148 -1.3436 -0.0011 26592TIP3 OH250674 0.189 9.310 14.081 -0.1650 0.1213 0.4277 26592TIP3 H150675 0.193 9.222 14.044 0.8501 0.8996 -1.4114 26592TIP3 H250676 0.157 9.365 14.010 -0.0891 1.3642 1.3241 26593TIP3 OH250677 4.906 0.887 14.724 -0.2242 0.1327 -0.1071 26593TIP3 H150678 4.890 0.831 14.648 0.9177 -0.1292 -0.1674 26593TIP3 H250679 4.863 0.842 14.797 -1.2310 0.3283 -0.5587 26594TIP3 OH250680 7.363 5.503 5.916 -0.2519 -0.0828 0.0147 26594TIP3 H150681 7.360 5.480 5.823 1.5494 1.1275 -0.3883 26594TIP3 H250682 7.272 5.502 5.944 -1.0202 1.2731 -2.2187 26595TIP3 OH250683 10.086 0.664 3.548 0.3251 0.7812 0.3149 26595TIP3 H150684 10.168 0.649 3.595 0.1073 -2.9609 -0.2241 26595TIP3 H250685 10.113 0.708 3.467 1.7802 0.0480 0.3653 26596TIP3 OH250686 7.710 2.853 14.250 -0.2076 -0.1538 0.3781 26596TIP3 H150687 7.726 2.913 14.177 0.8678 -1.2059 -0.2895 26596TIP3 H250688 7.617 2.865 14.270 -0.5347 0.1636 -1.1602 26597TIP3 OH250689 4.310 3.550 13.434 0.0775 0.1823 0.4639 26597TIP3 H150690 4.228 3.551 13.483 0.2534 -0.4834 0.7790 26597TIP3 H250691 4.377 3.573 13.499 0.2696 -0.3580 0.4600 26598TIP3 OH250692 0.572 1.782 12.346 1.0287 0.3848 -0.9145 26598TIP3 H150693 0.582 1.687 12.338 -0.5064 0.1999 -1.0107 26598TIP3 H250694 0.572 1.799 12.440 -0.7309 -0.0097 -0.8031 26599TIP3 OH250695 7.700 0.763 11.018 -0.1802 0.4255 -0.0898 26599TIP3 H150696 7.783 0.799 10.987 0.6809 -1.0839 0.3345 26599TIP3 H250697 7.726 0.696 11.082 -1.6714 -0.7909 -0.6998 26600TIP3 OH250698 10.148 7.191 3.643 -0.0419 0.3372 -0.2459 26600TIP3 H150699 10.163 7.260 3.707 1.3723 -3.2124 3.6642 26600TIP3 H250700 10.053 7.175 3.645 0.1088 -0.5428 2.0714 26601TIP3 OH250701 3.135 6.524 0.328 -0.1346 -0.5979 0.6000 26601TIP3 H150702 3.216 6.575 0.327 -0.0087 -0.7695 -0.7475 26601TIP3 H250703 3.160 6.439 0.364 0.3734 -0.7575 -0.1039 26602TIP3 OH250704 6.306 7.975 14.175 0.1419 0.1688 -0.1089 26602TIP3 H150705 6.325 7.889 14.139 -0.5587 0.7587 -2.0269 26602TIP3 H250706 6.385 8.000 14.222 0.3460 -1.5071 0.4772 26603TIP3 OH250707 5.759 2.759 9.637 -0.1259 -0.3131 -0.2453 26603TIP3 H150708 5.744 2.731 9.727 0.0810 -0.5210 -0.2754 26603TIP3 H250709 5.692 2.713 9.586 0.0511 -0.5576 -0.2602 26604TIP3 OH250710 11.800 9.734 11.920 0.2029 0.0507 -0.8432 26604TIP3 H150711 11.758 9.811 11.883 -0.7476 -0.1364 -0.1704 26604TIP3 H250712 11.737 9.663 11.905 0.5320 -0.3486 -0.3539 26605TIP3 OH250713 7.743 9.026 11.421 0.2758 0.3830 0.6353 26605TIP3 H150714 7.812 9.089 11.400 0.4696 -0.3156 -1.0290 26605TIP3 H250715 7.789 8.954 11.465 0.1759 1.0244 1.8265 26606TIP3 OH250716 12.079 7.298 13.315 -0.3303 -0.1457 0.4988 26606TIP3 H150717 12.083 7.387 13.280 -0.1109 0.7261 2.5576 26606TIP3 H250718 0.047 7.274 13.331 -0.4053 -0.6476 0.2026 26607TIP3 OH250719 11.656 3.386 12.365 -1.1022 -0.0222 -0.4020 26607TIP3 H150720 11.691 3.339 12.440 0.3182 0.1397 -0.9221 26607TIP3 H250721 11.652 3.477 12.393 2.8082 0.7037 -1.4900 26608TIP3 OH250722 9.551 5.591 15.162 -0.9509 0.2026 0.2972 26608TIP3 H150723 9.559 5.661 15.097 -2.0044 1.2391 1.2416 26608TIP3 H250724 9.463 5.556 15.149 -0.4397 -0.9847 -0.1606 26609TIP3 OH250725 5.625 10.513 1.116 -0.3606 -0.4144 0.1945 26609TIP3 H150726 5.561 10.519 1.187 -0.7796 -0.1846 -0.1948 26609TIP3 H250727 5.573 10.519 1.036 0.2282 0.6118 -0.1255 26610TIP3 OH250728 3.660 6.541 14.350 -0.2527 0.2594 -0.1236 26610TIP3 H150729 3.659 6.455 14.392 1.5828 0.2455 -0.0152 26610TIP3 H250730 3.649 6.604 14.422 0.1162 0.1579 0.0224 26611TIP3 OH250731 5.133 3.341 2.231 0.8381 0.3147 0.3568 26611TIP3 H150732 5.162 3.291 2.308 1.1363 0.9508 0.6670 26611TIP3 H250733 5.205 3.334 2.169 0.5679 -0.2578 0.1022 26612TIP3 OH250734 9.598 2.289 10.814 0.0689 0.5280 0.0360 26612TIP3 H150735 9.554 2.350 10.754 0.6369 0.2935 -0.6337 26612TIP3 H250736 9.679 2.333 10.838 0.2466 0.2485 -0.0507 26613TIP3 OH250737 1.335 4.710 12.985 0.5919 0.3290 0.5078 26613TIP3 H150738 1.270 4.775 13.012 1.8487 1.6808 0.3610 26613TIP3 H250739 1.341 4.719 12.890 0.4439 -0.3423 0.4250 26614TIP3 OH250740 10.478 12.005 0.334 -0.0874 0.3220 -0.1348 26614TIP3 H150741 10.439 12.014 0.247 -0.0501 2.3392 0.0009 26614TIP3 H250742 10.452 12.085 0.380 1.5178 0.2146 1.0433 26615TIP3 OH250743 4.966 9.104 12.266 -0.1140 0.5765 0.5588 26615TIP3 H150744 4.955 9.199 12.264 -1.7735 0.3943 -1.5370 26615TIP3 H250745 5.056 9.090 12.235 0.4979 1.4519 1.8359 26616TIP3 OH250746 10.582 2.238 10.049 -0.2067 0.6446 0.2288 26616TIP3 H150747 10.637 2.161 10.030 0.1018 0.8772 0.1688 26616TIP3 H250748 10.560 2.230 10.142 -0.6688 0.1726 0.0874 26617TIP3 OH250749 11.661 12.012 13.507 -0.0153 -0.8586 0.3325 26617TIP3 H150750 11.734 12.073 13.510 0.0535 -0.8084 -1.5739 26617TIP3 H250751 11.599 12.051 13.445 -1.9104 -0.6738 2.2355 26618TIP3 OH250752 8.920 8.392 11.460 0.2384 0.7268 0.0465 26618TIP3 H150753 8.830 8.389 11.426 0.3657 -0.2391 -0.2298 26618TIP3 H250754 8.975 8.372 11.385 0.7414 1.9625 0.0643 26619TIP3 OH250755 0.005 8.000 2.508 0.4339 -0.1496 -0.7194 26619TIP3 H150756 12.112 7.908 2.530 -1.8217 0.1710 -0.8718 26619TIP3 H250757 0.070 8.028 2.573 -0.5954 -1.2301 0.8693 26620TIP3 OH250758 11.521 2.857 10.921 -0.4254 0.6796 -0.2435 26620TIP3 H150759 11.491 2.776 10.961 -2.8487 1.6518 0.0499 26620TIP3 H250760 11.611 2.867 10.952 -1.8491 0.9919 4.5432 26621TIP3 OH250761 8.912 7.859 0.846 -0.6234 -0.4296 -0.7201 26621TIP3 H150762 8.953 7.882 0.930 -0.9991 1.0063 -0.9010 26621TIP3 H250763 8.842 7.923 0.835 -1.1393 -1.1401 -1.7363 26622TIP3 OH250764 11.553 2.184 0.273 0.4119 0.0824 0.5379 26622TIP3 H150765 11.560 2.171 0.178 -0.7834 -0.4025 0.4974 26622TIP3 H250766 11.583 2.274 0.287 -1.8179 1.1078 -0.6732 26623TIP3 OH250767 1.211 8.844 13.408 0.2422 -0.7032 -0.3504 26623TIP3 H150768 1.202 8.758 13.367 2.0828 -0.7953 -0.6828 26623TIP3 H250769 1.140 8.849 13.471 -1.0564 -1.6695 -1.6700 26624TIP3 OH250770 9.837 8.908 6.545 -0.1074 0.4777 0.6876 26624TIP3 H150771 9.827 8.869 6.632 0.1786 0.6053 0.7829 26624TIP3 H250772 9.921 8.954 6.550 -0.0278 0.3771 0.2998 26625TIP3 OH250773 2.571 5.500 14.009 -0.0201 0.2811 -0.1978 26625TIP3 H150774 2.574 5.417 14.057 -1.6671 0.1596 -0.2358 26625TIP3 H250775 2.479 5.526 14.012 0.1182 1.0978 -1.9001 26626TIP3 OH250776 6.205 0.121 4.177 0.2097 -0.4767 -0.3630 26626TIP3 H150777 6.247 0.093 4.259 1.6171 0.5522 -0.7088 26626TIP3 H250778 6.261 0.088 4.108 1.1846 1.8933 -0.8129 26627TIP3 OH250779 4.429 1.426 1.279 0.5758 0.0162 0.1956 26627TIP3 H150780 4.374 1.490 1.233 0.4018 0.8485 1.5159 26627TIP3 H250781 4.519 1.459 1.268 0.5694 0.0160 0.1448 26628TIP3 OH250782 8.866 8.812 3.262 -0.3214 0.2074 -0.1124 26628TIP3 H150783 8.877 8.727 3.218 0.9054 1.1595 -1.7892 26628TIP3 H250784 8.781 8.844 3.233 0.1204 0.4541 -1.1731 26629TIP3 OH250785 8.428 2.720 12.412 -0.9267 -0.1386 0.0284 26629TIP3 H150786 8.359 2.786 12.401 -0.4298 0.8807 2.3222 26629TIP3 H250787 8.472 2.717 12.327 -1.8536 1.4492 -0.5650 26630TIP3 OH250788 3.250 11.498 2.076 -0.0865 0.0068 -0.4353 26630TIP3 H150789 3.245 11.418 2.023 -0.7595 -0.6242 0.5510 26630TIP3 H250790 3.241 11.468 2.166 0.2203 1.1510 -0.0056 26631TIP3 OH250791 1.126 5.779 1.895 0.2518 -0.2813 0.1897 26631TIP3 H150792 1.188 5.724 1.943 1.4659 1.1566 0.3555 26631TIP3 H250793 1.052 5.789 1.954 0.4979 -0.8309 0.6021 26632TIP3 OH250794 7.000 9.453 4.828 -0.0462 0.0054 -0.3183 26632TIP3 H150795 7.040 9.538 4.807 0.4281 0.1606 1.0564 26632TIP3 H250796 6.939 9.473 4.899 0.8025 -0.9355 0.7116 26633TIP3 OH250797 3.501 11.462 1.900 0.3333 0.6435 -0.0616 26633TIP3 H150798 3.506 11.546 1.946 -1.8262 0.8500 -0.1143 26633TIP3 H250799 3.423 11.420 1.934 0.0647 -0.3012 -1.7136 26634TIP3 OH250800 5.944 7.665 12.734 -0.2432 0.3504 0.5162 26634TIP3 H150801 5.860 7.619 12.734 -0.4162 0.6581 1.4255 26634TIP3 H250802 5.995 7.620 12.667 -1.3094 0.4925 -0.4187 26635TIP3 OH250803 10.271 6.725 2.210 -0.0480 0.4319 -0.0771 26635TIP3 H150804 10.342 6.785 2.236 -0.6590 0.5170 1.4766 26635TIP3 H250805 10.240 6.687 2.292 -0.5610 -1.0411 -0.9147 26636TIP3 OH250806 0.858 8.128 3.947 -0.3487 0.2418 0.2912 26636TIP3 H150807 0.790 8.105 4.010 0.4847 -0.5202 0.9399 26636TIP3 H250808 0.818 8.114 3.861 -1.1484 0.2492 0.6631 26637TIP3 OH250809 11.353 4.666 3.920 0.2718 -0.1658 0.1389 26637TIP3 H150810 11.392 4.715 3.992 -0.3917 -0.5031 0.7371 26637TIP3 H250811 11.388 4.577 3.929 -0.0024 -0.2695 0.2008 26638TIP3 OH250812 10.542 8.488 0.021 -0.0520 0.1680 0.0761 26638TIP3 H150813 10.529 8.569 15.433 1.0608 0.8464 0.8391 26638TIP3 H250814 10.599 8.436 15.425 -0.2883 0.1644 -0.1597 26639TIP3 OH250815 11.067 5.802 10.701 0.0668 -0.8002 0.0406 26639TIP3 H150816 11.096 5.722 10.744 1.0281 0.0282 0.9888 26639TIP3 H250817 10.977 5.814 10.731 0.7890 -0.1069 2.1049 26640TIP3 OH250818 2.061 2.125 2.068 0.9279 0.6420 0.5559 26640TIP3 H150819 2.086 2.128 2.161 0.4865 -0.7114 0.7398 26640TIP3 H250820 2.138 2.089 2.024 0.5482 -0.2961 0.6426 26641TIP3 OH250821 5.073 3.565 11.405 0.0417 -0.2085 0.1132 26641TIP3 H150822 5.047 3.485 11.359 1.5915 -0.6757 -0.0168 26641TIP3 H250823 5.116 3.534 11.485 -1.7002 0.5783 1.4206 26642TIP3 OH250824 9.747 8.299 5.268 -0.0169 0.4059 0.2544 26642TIP3 H150825 9.703 8.378 5.235 0.8761 1.0484 0.5731 26642TIP3 H250826 9.777 8.254 5.188 0.6097 1.0667 0.1044 26643TIP3 OH250827 9.149 4.450 11.355 -0.4270 -0.3913 0.0087 26643TIP3 H150828 9.203 4.374 11.377 -1.4615 -0.7907 1.3278 26643TIP3 H250829 9.074 4.413 11.307 -0.2536 -0.0280 -0.5477 26644TIP3 OH250830 1.552 9.286 0.873 1.0191 0.1944 0.6221 26644TIP3 H150831 1.588 9.292 0.961 2.5584 -1.1345 0.1286 26644TIP3 H250832 1.598 9.355 0.824 1.1972 0.0123 0.5329 26645TIP3 OH250833 4.429 3.762 12.614 0.1200 -0.2177 -0.3631 26645TIP3 H150834 4.370 3.724 12.549 -0.3486 -1.9512 0.9950 26645TIP3 H250835 4.464 3.686 12.661 0.6652 0.9668 1.2096 26646TIP3 OH250836 5.492 11.492 14.507 0.0407 -0.5579 -0.1278 26646TIP3 H150837 5.447 11.422 14.554 3.3366 -2.0936 1.0918 26646TIP3 H250838 5.437 11.509 14.430 -2.2381 -2.5774 0.9300 26647TIP3 OH250839 6.335 2.706 14.318 -0.2164 -0.1430 -0.2550 26647TIP3 H150840 6.396 2.670 14.382 1.3764 1.0834 -0.9854 26647TIP3 H250841 6.304 2.630 14.269 -0.5479 -0.9640 1.1715 26648TIP3 OH250842 1.702 8.917 0.685 -0.4102 -0.1699 -0.1421 26648TIP3 H150843 1.778 8.974 0.674 -1.2654 0.9692 -0.3937 26648TIP3 H250844 1.708 8.854 0.614 -0.0583 0.3354 -0.5674 26649TIP3 OH250845 8.729 10.664 2.324 0.0618 -0.0187 0.1253 26649TIP3 H150846 8.694 10.721 2.255 1.5843 1.5821 0.5821 26649TIP3 H250847 8.816 10.700 2.343 -1.2148 1.4238 4.7557 26650TIP3 OH250848 11.880 3.765 2.475 0.0962 0.4806 -0.7680 26650TIP3 H150849 11.962 3.720 2.455 0.3486 0.8190 -0.5153 26650TIP3 H250850 11.811 3.702 2.453 0.4487 -0.0902 -0.2767 26651TIP3 OH250851 10.907 3.761 11.078 -0.0424 0.6007 -0.1540 26651TIP3 H150852 10.997 3.729 11.090 -0.6546 -1.4494 -0.6438 26651TIP3 H250853 10.872 3.767 11.167 -0.0011 -0.4354 -0.0564 26652TIP3 OH250854 3.729 11.853 14.650 0.1152 -0.9407 -0.3545 26652TIP3 H150855 3.723 11.762 14.680 -2.3084 -1.4067 -1.9059 26652TIP3 H250856 3.710 11.849 14.557 -1.6293 1.2707 -0.1969 26653TIP3 OH250857 3.377 2.090 10.891 0.0654 0.0703 -0.0579 26653TIP3 H150858 3.393 2.075 10.797 0.5218 1.4907 -0.2353 26653TIP3 H250859 3.450 2.046 10.934 0.6043 0.5191 -0.4744 26654TIP3 OH250860 10.066 11.041 3.360 -0.0563 0.2146 0.0987 26654TIP3 H150861 10.082 10.985 3.436 -0.7890 -0.9363 -0.5674 26654TIP3 H250862 10.024 10.983 3.296 -0.4917 1.4347 -0.7555 26655TIP3 OH250863 8.257 8.771 10.476 -0.3792 -0.3417 -0.2958 26655TIP3 H150864 8.294 8.748 10.561 -1.7685 0.2546 0.5217 26655TIP3 H250865 8.325 8.821 10.433 -0.5534 1.6590 1.5778 26656TIP3 OH250866 6.996 6.184 14.013 -0.2572 0.7967 0.1345 26656TIP3 H150867 6.972 6.131 13.936 -1.1056 -1.4774 1.8606 26656TIP3 H250868 6.933 6.255 14.014 -1.5026 -0.2613 -0.2131 26657TIP3 OH250869 7.194 10.188 3.411 -0.1215 0.1127 -0.0656 26657TIP3 H150870 7.284 10.221 3.419 0.0672 -0.5003 0.4229 26657TIP3 H250871 7.192 10.111 3.468 -0.9035 0.0074 -0.2297 26658TIP3 OH250872 9.684 10.293 10.574 -0.0584 0.4057 -0.4134 26658TIP3 H150873 9.756 10.281 10.636 0.6451 2.6611 -0.7017 26658TIP3 H250874 9.702 10.377 10.532 -1.3452 -0.3155 -2.5874 26659TIP3 OH250875 0.928 0.777 12.998 0.2153 -0.7554 0.3628 26659TIP3 H150876 0.896 0.829 13.072 3.0567 2.0097 -0.1172 26659TIP3 H250877 0.888 0.818 12.921 -0.1674 -1.5344 0.1317 26660TIP3 OH250878 9.742 6.573 2.821 0.1924 -0.3012 0.8733 26660TIP3 H150879 9.674 6.560 2.888 0.7667 0.0792 1.5454 26660TIP3 H250880 9.790 6.490 2.820 -1.8129 -1.5582 -1.4335 26661TIP3 OH250881 10.032 8.797 1.567 1.1489 -0.0242 -0.0296 26661TIP3 H150882 9.967 8.746 1.615 -0.2746 0.0414 -1.8038 26661TIP3 H250883 10.059 8.866 1.629 0.0266 -0.4393 0.9580 26662TIP3 OH250884 10.888 11.493 5.556 -0.0999 -0.6581 0.3085 26662TIP3 H150885 10.930 11.419 5.600 -0.7667 -0.6784 0.9277 26662TIP3 H250886 10.929 11.495 5.470 2.4890 0.4240 1.4504 26663TIP3 OH250887 7.705 10.162 3.365 -0.3811 -0.1453 -0.4907 26663TIP3 H150888 7.647 10.189 3.437 0.9313 0.0142 0.5381 26663TIP3 H250889 7.787 10.208 3.382 0.7383 -1.9774 -0.7349 26664TIP3 OH250890 2.636 4.534 14.358 0.0382 -0.8568 -0.2581 26664TIP3 H150891 2.637 4.456 14.412 -1.7761 0.8306 2.4497 26664TIP3 H250892 2.548 4.536 14.319 -0.5069 0.5273 0.9347 26665TIP3 OH250893 1.841 3.455 12.473 0.3915 0.2129 0.1181 26665TIP3 H150894 1.854 3.419 12.561 2.3254 0.8715 0.1564 26665TIP3 H250895 1.747 3.450 12.458 0.0866 -0.3886 2.0193 26666TIP3 OH250896 11.213 0.217 11.051 -0.2808 -0.1054 0.2321 26666TIP3 H150897 11.148 0.215 11.122 -0.2496 1.2622 0.3401 26666TIP3 H250898 11.160 0.219 10.971 -0.3354 -0.6754 0.2525 26667TIP3 OH250899 10.386 12.091 0.084 -0.4731 -0.4405 -0.2985 26667TIP3 H150900 10.291 12.099 0.070 -0.4748 -2.0126 -1.5759 26667TIP3 H250901 10.416 12.038 0.010 1.4054 -0.0510 0.1356 26668TIP3 OH250902 8.730 2.146 9.670 0.2915 -0.2331 0.1120 26668TIP3 H150903 8.793 2.112 9.734 0.5088 -0.2039 -0.0831 26668TIP3 H250904 8.645 2.138 9.713 0.2934 -1.3668 -0.0629 26669TIP3 OH250905 4.919 11.577 4.849 -0.8031 -0.3326 -0.2541 26669TIP3 H150906 5.006 11.563 4.886 -0.0720 0.4420 -1.5797 26669TIP3 H250907 4.860 11.528 4.906 0.5157 -1.0191 0.5695 26670TIP3 OH250908 10.565 1.536 13.175 -0.1026 0.2645 0.7476 26670TIP3 H150909 10.582 1.556 13.268 -0.7394 0.4021 0.8378 26670TIP3 H250910 10.471 1.550 13.164 0.3071 2.5908 -0.4853 26671TIP3 OH250911 7.564 4.422 10.387 0.0772 -0.0417 -0.2496 26671TIP3 H150912 7.651 4.401 10.355 0.0292 -2.9213 1.2666 26671TIP3 H250913 7.557 4.517 10.375 3.3043 0.2635 -0.5939 26672TIP3 OH250914 0.289 5.934 12.995 0.1867 0.6307 0.0652 26672TIP3 H150915 0.242 5.893 12.924 -0.6243 2.4722 -0.5326 26672TIP3 H250916 0.381 5.924 12.972 -0.0230 0.0523 -0.5541 26673TIP3 OH250917 2.162 8.742 12.502 0.0361 -0.2035 -0.8303 26673TIP3 H150918 2.204 8.736 12.588 -1.3398 0.2651 -0.1032 26673TIP3 H250919 2.142 8.835 12.491 0.5978 -0.1860 -1.8780 26674TIP3 OH250920 2.135 7.246 0.969 -0.0994 0.3156 0.4162 26674TIP3 H150921 2.216 7.255 0.919 0.1848 0.6590 0.9255 26674TIP3 H250922 2.124 7.331 1.012 0.3525 -0.3697 1.9604 26675TIP3 OH250923 1.652 10.841 11.815 0.2166 -0.2109 0.0413 26675TIP3 H150924 1.675 10.794 11.735 0.6909 -0.4329 0.3039 26675TIP3 H250925 1.604 10.778 11.868 2.0406 -0.8798 0.9893 26676TIP3 OH250926 0.413 4.538 0.654 -0.2003 0.6756 0.1114 26676TIP3 H150927 0.484 4.513 0.595 -1.2060 -0.9801 -0.4770 26676TIP3 H250928 0.413 4.471 0.722 -3.0197 -1.2177 -1.5418 26677TIP3 OH250929 9.136 0.296 0.017 0.1212 -0.5792 0.3088 26677TIP3 H150930 9.187 0.219 0.041 0.5399 -0.4202 -0.0523 26677TIP3 H250931 9.152 0.307 15.384 -0.2707 -0.2995 0.2729 26678TIP3 OH250932 11.862 9.389 4.332 0.3712 0.0648 -0.3631 26678TIP3 H150933 11.845 9.295 4.321 0.2279 -0.1196 1.1880 26678TIP3 H250934 11.899 9.417 4.248 0.4470 -1.3817 -0.8382 26679TIP3 OH250935 7.277 10.159 11.224 0.0732 0.0086 -0.9402 26679TIP3 H150936 7.185 10.164 11.201 0.1171 1.8228 -0.8277 26679TIP3 H250937 7.309 10.081 11.178 -1.5118 -0.6940 -0.8951 26680TIP3 OH250938 9.170 11.047 10.844 -0.1763 -0.3013 0.0542 26680TIP3 H150939 9.249 11.044 10.791 0.4539 -1.0561 1.0004 26680TIP3 H250940 9.201 11.035 10.934 -1.0875 2.0778 0.7611 26681TIP3 OH250941 4.369 1.396 1.541 0.1445 0.1135 0.0775 26681TIP3 H150942 4.408 1.405 1.453 -0.8345 0.8478 -0.2983 26681TIP3 H250943 4.296 1.336 1.528 0.8152 -0.8691 0.6870 26682TIP3 OH250944 1.250 10.791 11.471 -0.1586 -0.1450 -0.2315 26682TIP3 H150945 1.330 10.810 11.422 -0.1912 -0.3841 -0.3769 26682TIP3 H250946 1.264 10.703 11.507 0.4531 0.5544 1.3508 26683TIP3 OH250947 11.411 2.860 0.380 -0.0399 -0.3361 -0.5694 26683TIP3 H150948 11.318 2.875 0.395 0.1200 0.9458 -0.6883 26683TIP3 H250949 11.455 2.926 0.435 0.7316 0.1481 -1.7149 26684TIP3 OH250950 10.116 10.528 3.817 0.0415 0.2250 0.5034 26684TIP3 H150951 10.198 10.532 3.768 0.0620 1.0017 0.6024 26684TIP3 H250952 10.048 10.522 3.750 -0.0090 2.3325 0.3076 26685TIP3 OH250953 0.748 5.366 4.581 0.3782 -0.3032 -0.2415 26685TIP3 H150954 0.694 5.418 4.522 -0.6125 -1.8865 -0.7697 26685TIP3 H250955 0.832 5.412 4.582 0.0219 0.4741 -1.8751 26686TIP3 OH250956 2.737 8.117 5.377 0.1763 -0.5050 0.1253 26686TIP3 H150957 2.774 8.128 5.290 0.7826 -1.7675 0.2019 26686TIP3 H250958 2.810 8.088 5.431 -0.4751 -1.0762 0.7312 26687TIP3 OH250959 0.329 9.159 13.220 -0.5001 -0.6026 -0.4095 26687TIP3 H150960 0.371 9.151 13.134 -0.1496 -1.2708 -0.1853 26687TIP3 H250961 0.248 9.109 13.212 -0.6984 -0.2757 -0.4858 26688TIP3 OH250962 0.730 4.521 5.218 0.1510 -0.3519 -0.2545 26688TIP3 H150963 0.782 4.600 5.206 -1.9727 1.3672 0.9343 26688TIP3 H250964 0.791 4.449 5.205 3.2081 1.4466 2.5037 26689TIP3 OH250965 5.189 4.591 1.176 0.4929 -0.2876 -0.4319 26689TIP3 H150966 5.152 4.677 1.154 0.6298 0.1960 1.1043 26689TIP3 H250967 5.277 4.592 1.139 0.2971 0.0226 -0.8905 26690TIP3 OH250968 5.617 3.241 4.229 0.0932 -0.3065 -0.1443 26690TIP3 H150969 5.665 3.319 4.256 1.2952 -0.4490 -1.7460 26690TIP3 H250970 5.684 3.173 4.223 -0.8762 -1.4047 0.8510 26691TIP3 OH250971 2.414 10.684 10.147 -0.1644 -0.0395 0.0678 26691TIP3 H150972 2.377 10.596 10.143 -1.0751 0.3425 -0.1660 26691TIP3 H250973 2.346 10.737 10.187 -0.4634 0.9629 -1.6516 26692TIP3 OH250974 9.158 1.752 11.958 0.3123 0.1448 0.0675 26692TIP3 H150975 9.080 1.729 11.907 -0.1472 -1.1907 1.2878 26692TIP3 H250976 9.225 1.770 11.892 0.2517 -3.2042 -1.1450 26693TIP3 OH250977 7.904 8.469 15.268 0.4138 0.1895 0.3022 26693TIP3 H150978 7.811 8.485 15.252 0.6326 1.9263 0.5845 26693TIP3 H250979 7.905 8.393 15.327 -0.7571 -0.5738 -0.6182 26694TIP3 OH250980 5.548 8.294 10.926 0.6512 -0.4678 0.2998 26694TIP3 H150981 5.568 8.345 11.005 1.5886 -0.9633 0.4032 26694TIP3 H250982 5.464 8.329 10.895 1.2884 1.2043 0.3159 26695TIP3 OH250983 11.446 4.875 11.930 0.3496 -0.6849 0.5563 26695TIP3 H150984 11.480 4.933 11.863 0.0746 0.0835 1.0658 26695TIP3 H250985 11.465 4.787 11.898 -0.0806 -0.3488 -0.6823 26696TIP3 OH250986 12.083 0.375 13.434 -0.4489 0.6346 0.7921 26696TIP3 H150987 0.046 0.405 13.406 0.1631 -1.4499 0.2905 26696TIP3 H250988 12.091 0.280 13.440 -3.2412 0.1580 -1.2000 26697TIP3 OH250989 3.979 5.240 10.625 0.6489 -0.3254 -0.4067 26697TIP3 H150990 3.925 5.174 10.669 0.5165 -0.2430 -0.4428 26697TIP3 H250991 4.066 5.201 10.620 0.6989 -0.2787 0.0519 26698TIP3 OH250992 1.525 0.033 5.536 -0.2433 0.0328 0.0145 26698TIP3 H150993 1.543 0.028 5.630 1.3513 1.4105 -0.1531 26698TIP3 H250994 1.602 12.117 5.495 -0.0336 1.1467 -0.7167 26699TIP3 OH250995 10.735 7.619 1.824 -0.6947 -0.5989 0.3356 26699TIP3 H150996 10.790 7.632 1.746 1.4545 0.6871 1.9309 26699TIP3 H250997 10.655 7.667 1.805 0.6126 1.4822 -0.3510 26700TIP3 OH250998 3.389 1.945 13.045 -0.4547 -0.2422 0.4568 26700TIP3 H150999 3.319 1.990 12.997 -0.3517 1.1498 1.5389 26700TIP3 H251000 3.454 2.014 13.062 1.2958 -1.5310 -0.6787 26701TIP3 OH251001 0.051 11.420 4.955 0.2225 -0.1067 -0.3053 26701TIP3 H151002 0.094 11.350 5.003 0.8478 0.1409 -0.5037 26701TIP3 H251003 12.089 11.384 4.932 0.7127 -0.9805 -0.8109 26702TIP3 OH251004 9.981 10.823 4.346 -0.1169 0.3912 -0.1451 26702TIP3 H151005 9.982 10.797 4.254 2.9354 3.3763 -1.1891 26702TIP3 H251006 9.993 10.742 4.395 0.0146 -1.0918 -2.4883 26703TIP3 OH251007 9.373 11.781 0.810 -0.3910 -0.3961 0.0659 26703TIP3 H151008 9.446 11.757 0.753 -1.1348 -1.0681 -0.6248 26703TIP3 H251009 9.352 11.871 0.785 -0.6072 -0.6327 -0.6096 26704TIP3 OH251010 2.049 10.352 4.856 -1.0093 0.0281 -0.4670 26704TIP3 H151011 2.053 10.308 4.771 -0.4347 -1.0079 0.0908 26704TIP3 H251012 2.057 10.282 4.920 0.2389 0.9641 0.4425 26705TIP3 OH251013 11.330 1.030 12.484 0.2693 0.0663 0.0733 26705TIP3 H151014 11.371 1.103 12.438 0.7579 0.2793 0.8374 26705TIP3 H251015 11.274 0.989 12.418 0.3023 0.8791 -0.4730 26706TIP3 OH251016 4.530 10.660 2.676 -0.1559 0.1906 -0.0697 26706TIP3 H151017 4.444 10.637 2.711 -0.2176 0.2959 -0.1509 26706TIP3 H251018 4.585 10.585 2.696 0.3132 1.0279 1.9798 26707TIP3 OH251019 2.322 2.862 11.882 -0.1384 0.0387 0.2983 26707TIP3 H151020 2.396 2.840 11.939 -0.2245 2.6698 1.5904 26707TIP3 H251021 2.245 2.846 11.937 -0.3434 0.4150 0.1210 26708TIP3 OH251022 3.234 2.569 2.961 -0.0964 -0.2195 -0.2119 26708TIP3 H151023 3.287 2.641 2.996 -1.8612 -0.0678 2.4657 26708TIP3 H251024 3.232 2.584 2.866 1.7447 1.7175 -0.0119 26709TIP3 OH251025 4.449 6.853 5.073 -0.1129 0.1935 -0.2962 26709TIP3 H151026 4.394 6.919 5.032 -0.3494 0.1420 -0.0640 26709TIP3 H251027 4.387 6.789 5.108 -0.0381 1.2353 1.9073 26710TIP3 OH251028 5.419 5.326 2.584 -0.2808 0.3566 -0.6842 26710TIP3 H151029 5.482 5.269 2.628 -0.0572 1.1721 0.0658 26710TIP3 H251030 5.407 5.399 2.643 0.3751 1.7249 -2.1663 26711TIP3 OH251031 3.781 11.105 15.444 -0.4810 -0.0542 0.1726 26711TIP3 H151032 3.843 11.100 15.372 2.2528 1.0471 2.2340 26711TIP3 H251033 3.786 11.196 0.012 0.0750 -0.8430 2.8707 26712TIP3 OH251034 10.716 2.451 15.061 -0.3847 0.0096 -0.1104 26712TIP3 H151035 10.789 2.433 15.001 -1.0460 -0.4555 -0.7868 26712TIP3 H251036 10.759 2.477 15.143 0.5342 1.4671 -1.0055 26713TIP3 OH251037 2.473 7.055 12.180 -0.5635 -0.1551 -1.0324 26713TIP3 H151038 2.495 6.988 12.116 2.7429 0.5712 -0.8656 26713TIP3 H251039 2.524 7.131 12.153 0.6213 0.3229 2.1270 26714TIP3 OH251040 1.067 2.214 10.138 0.2673 0.1667 0.3484 26714TIP3 H151041 0.978 2.177 10.134 0.9138 -1.3820 -0.8153 26714TIP3 H251042 1.072 2.270 10.060 0.2334 0.4687 0.5616 26715TIP3 OH251043 9.964 9.007 0.451 0.6131 0.2031 -0.2029 26715TIP3 H151044 9.904 8.970 0.515 -0.1913 -1.4829 -1.8316 26715TIP3 H251045 9.975 9.098 0.478 2.0213 -0.9031 3.5340 26716TIP3 OH251046 8.856 12.004 1.088 -0.0922 0.2750 0.3645 26716TIP3 H151047 8.774 12.038 1.126 -1.0864 -1.3877 -0.1970 26716TIP3 H251048 8.923 12.026 1.153 -1.5613 -1.5644 2.6775 26717TIP3 OH251049 0.020 12.097 3.299 0.0068 0.0755 0.1361 26717TIP3 H151050 0.102 0.021 3.312 -0.5412 0.6670 1.6275 26717TIP3 H251051 12.099 0.021 3.229 0.9093 -0.2542 -0.6967 26718TIP3 OH251052 11.369 3.352 5.829 -0.3033 -0.6617 -0.2025 26718TIP3 H151053 11.320 3.349 5.911 0.4621 -1.5148 0.2426 26718TIP3 H251054 11.456 3.383 5.854 0.0209 -1.2007 -0.6433 26719TIP3 OH251055 8.422 10.191 1.874 0.3013 -0.3030 -0.2787 26719TIP3 H151056 8.441 10.218 1.964 0.3258 -2.0780 0.2934 26719TIP3 H251057 8.442 10.268 1.821 2.1690 0.1833 1.0329 26720TIP3 OH251058 10.722 1.489 3.572 0.1032 0.1611 0.1687 26720TIP3 H151059 10.640 1.449 3.544 -0.4401 1.2139 0.2049 26720TIP3 H251060 10.770 1.419 3.615 -0.8837 -0.4073 0.3659 26721TIP3 OH251061 2.673 7.268 11.507 0.2280 -0.6466 -0.4425 26721TIP3 H151062 2.624 7.188 11.489 0.6362 -0.5277 -2.2933 26721TIP3 H251063 2.762 7.249 11.479 0.7046 -0.0564 0.6041 26722TIP3 OH251064 0.474 4.375 12.597 0.0823 0.3716 0.4778 26722TIP3 H151065 0.428 4.425 12.530 2.5177 0.4006 -1.3376 26722TIP3 H251066 0.405 4.337 12.651 -2.0592 0.0342 -2.2786 26723TIP3 OH251067 6.624 3.512 0.664 0.2174 -0.0666 0.0608 26723TIP3 H151068 6.579 3.432 0.639 1.7046 -0.4782 -1.5083 26723TIP3 H251069 6.575 3.582 0.622 -0.3423 -0.2713 0.3694 26724TIP3 OH251070 8.814 10.136 1.275 0.1619 0.3218 0.4575 26724TIP3 H151071 8.752 10.185 1.221 0.3664 0.1634 0.0753 26724TIP3 H251072 8.899 10.152 1.234 -0.0108 -2.2012 -1.0651 26725TIP3 OH251073 0.044 3.951 0.249 0.1023 -0.2816 0.2200 26725TIP3 H151074 0.056 3.888 0.178 -0.6550 -0.2906 0.0926 26725TIP3 H251075 12.094 4.005 0.222 -0.8333 -0.9126 1.4239 26726TIP3 OH251076 5.810 9.733 14.016 0.0432 0.2108 -0.2605 26726TIP3 H151077 5.716 9.748 14.005 0.3551 2.4429 -0.3765 26726TIP3 H251078 5.842 9.712 13.928 -0.4810 -1.8554 -0.0214 26727TIP3 OH251079 8.812 10.906 15.270 0.3261 0.4930 -0.2597 26727TIP3 H151080 8.766 10.823 15.271 0.5694 0.3425 -0.9957 26727TIP3 H251081 8.889 10.891 15.214 0.0156 1.3912 -0.9567 26728TIP3 OH251082 6.853 5.691 12.103 -0.5354 0.1999 -0.0395 26728TIP3 H151083 6.918 5.623 12.120 0.1381 0.9109 0.3297 26728TIP3 H251084 6.902 5.760 12.058 -0.1870 2.1826 3.0853 26729TIP3 OH251085 4.937 6.520 14.442 -0.1843 0.4905 0.1450 26729TIP3 H151086 4.864 6.580 14.454 -0.5020 -0.0742 1.1571 26729TIP3 H251087 4.995 6.537 14.517 0.3215 0.3810 -0.2156 26730TIP3 OH251088 9.240 5.305 5.360 0.0610 -0.2083 0.1259 26730TIP3 H151089 9.293 5.372 5.404 2.6072 -1.0748 -1.3795 26730TIP3 H251090 9.213 5.247 5.431 1.4912 0.0601 0.9519 26731TIP3 OH251091 10.042 11.651 0.200 -0.0480 -0.2394 -0.2828 26731TIP3 H151092 10.118 11.594 0.190 0.7091 0.9718 -1.5839 26731TIP3 H251093 10.078 11.736 0.223 -0.8163 0.8614 -2.8692 26732TIP3 OH251094 6.098 3.781 0.565 0.3718 -0.3982 -0.5183 26732TIP3 H151095 6.015 3.764 0.610 -0.5049 1.0207 -1.5134 26732TIP3 H251096 6.086 3.866 0.524 3.1963 0.9833 1.2300 26733TIP3 OH251097 10.228 10.125 4.141 -0.2505 0.0874 0.2616 26733TIP3 H151098 10.183 10.191 4.088 0.9324 0.1003 -0.7749 26733TIP3 H251099 10.303 10.171 4.179 -1.1202 0.1042 2.0927 26734TIP3 OH251100 6.134 11.780 9.809 0.6420 -0.5043 0.3643 26734TIP3 H151101 6.192 11.810 9.739 -2.3170 3.0673 -0.9162 26734TIP3 H251102 6.083 11.710 9.769 -2.5939 2.9401 -2.2846 26735TIP3 OH251103 11.894 4.176 4.808 -0.1819 0.1710 0.2455 26735TIP3 H151104 11.822 4.201 4.865 0.5960 2.1361 0.4308 26735TIP3 H251105 11.905 4.250 4.748 1.7863 0.0250 0.3439 26736TIP3 OH251106 7.240 9.667 12.217 0.0886 0.0587 0.2420 26736TIP3 H151107 7.206 9.726 12.284 -2.6919 0.2857 -1.2037 26736TIP3 H251108 7.230 9.580 12.255 -0.1913 0.2530 0.6257 26737TIP3 OH251109 0.112 10.921 5.485 0.3680 0.3588 0.0217 26737TIP3 H151110 0.126 10.914 5.580 -0.1158 -0.2012 0.0551 26737TIP3 H251111 0.090 10.832 5.457 -0.7135 0.7441 -0.4118 26738TIP3 OH251112 10.678 1.702 2.336 0.4251 -0.4747 -0.3329 26738TIP3 H151113 10.705 1.772 2.394 0.2670 -0.7819 0.1181 26738TIP3 H251114 10.737 1.629 2.356 1.3514 -0.1065 -1.6146 26739TIP3 OH251115 3.960 2.668 14.818 -0.0616 -0.3356 -0.5466 26739TIP3 H151116 4.011 2.727 14.874 0.2486 -1.4101 0.3489 26739TIP3 H251117 3.991 2.581 14.842 -0.1657 -0.8533 -2.1737 26740TIP3 OH251118 6.640 11.648 10.330 -0.0297 -0.6441 -0.3908 26740TIP3 H151119 6.675 11.666 10.242 -0.6753 -2.3074 -1.0277 26740TIP3 H251120 6.635 11.734 10.371 0.6153 0.1416 -1.8588 26741TIP3 OH251121 7.641 0.327 13.954 -0.0045 0.4270 0.6240 26741TIP3 H151122 7.554 0.286 13.950 -0.7838 2.0693 0.0777 26741TIP3 H251123 7.685 0.296 13.875 -0.2059 -0.1485 0.7301 26742TIP3 OH251124 6.973 11.487 0.480 0.2514 0.2053 0.2049 26742TIP3 H151125 7.054 11.457 0.437 -0.4483 -1.3981 -0.0600 26742TIP3 H251126 6.984 11.582 0.487 1.8609 0.1065 -0.4453 26743TIP3 OH251127 9.354 1.626 2.679 -0.4084 -0.2222 -0.5346 26743TIP3 H151128 9.420 1.644 2.746 -0.1956 0.1855 -0.8532 26743TIP3 H251129 9.363 1.532 2.661 -1.9420 -0.8576 1.5771 26744TIP3 OH251130 2.316 4.184 10.533 0.7078 -0.1987 0.4308 26744TIP3 H151131 2.359 4.114 10.484 0.0191 -0.4185 0.1265 26744TIP3 H251132 2.225 4.182 10.503 1.0466 2.1081 -1.1197 26745TIP3 OH251133 6.613 11.011 14.169 -0.5612 -0.2918 0.1192 26745TIP3 H151134 6.613 10.975 14.080 -2.3228 0.4530 -0.2251 26745TIP3 H251135 6.529 11.056 14.177 -0.5910 -0.5940 2.2746 26746TIP3 OH251136 0.032 4.397 12.552 -0.1371 -0.1569 -0.0710 26746TIP3 H151137 12.099 4.339 12.502 0.7599 -1.3845 0.2915 26746TIP3 H251138 12.098 4.468 12.581 -0.6197 0.9341 -3.2467 26747TIP3 OH251139 10.810 11.203 5.343 -0.2951 -0.7014 -0.6564 26747TIP3 H151140 10.759 11.275 5.381 -0.2251 -0.6056 -0.7435 26747TIP3 H251141 10.900 11.222 5.368 -0.1215 -0.1295 -1.6561 26748TIP3 OH251142 6.666 2.493 9.010 -0.1024 -0.0791 0.3419 26748TIP3 H151143 6.591 2.518 8.957 0.9935 -0.1377 -1.3095 26748TIP3 H251144 6.647 2.403 9.037 -0.1037 -0.5241 -1.0826 26749TIP3 OH251145 7.976 2.463 14.364 -0.3187 -0.3648 -0.3921 26749TIP3 H151146 8.006 2.535 14.308 1.4841 -0.3499 0.5135 26749TIP3 H251147 7.903 2.499 14.413 -1.2514 -0.0499 -1.9336 26750TIP3 OH251148 2.365 2.444 5.079 0.0193 0.1014 0.2454 26750TIP3 H151149 2.387 2.357 5.113 0.1924 0.7756 1.9928 26750TIP3 H251150 2.312 2.483 5.149 0.2213 1.5136 -0.3690 26751TIP3 OH251151 5.727 4.200 11.434 0.1911 -0.6019 0.6289 26751TIP3 H151152 5.669 4.135 11.393 0.2683 -0.0072 -0.4363 26751TIP3 H251153 5.671 4.276 11.449 0.9402 0.4397 -1.5470 26752TIP3 OH251154 3.276 3.978 13.931 0.2014 -0.0596 0.0673 26752TIP3 H151155 3.240 4.047 13.876 -0.0366 1.2301 1.7620 26752TIP3 H251156 3.339 3.933 13.875 -4.0118 -2.7040 -3.2383 26753TIP3 OH251157 5.864 0.798 11.938 -0.0541 -0.2603 0.4286 26753TIP3 H151158 5.884 0.834 12.025 2.1919 0.4403 -0.2960 26753TIP3 H251159 5.923 0.723 11.930 -2.0893 -1.9420 0.4692 26754TIP3 OH251160 1.488 10.478 0.789 -0.4261 -0.7062 -0.5476 26754TIP3 H151161 1.435 10.425 0.730 0.3157 -0.6506 -1.2658 26754TIP3 H251162 1.491 10.428 0.871 -3.2057 0.1730 0.2046 26755TIP3 OH251163 9.891 10.464 2.687 -0.0834 -0.1718 -0.1628 26755TIP3 H151164 9.856 10.539 2.639 -0.0402 1.1821 1.8289 26755TIP3 H251165 9.815 10.408 2.703 -0.7339 1.0036 1.0301 26756TIP3 OH251166 8.340 11.633 9.621 -0.1030 0.1781 -0.0241 26756TIP3 H151167 8.411 11.663 9.677 1.0981 0.3450 -1.5409 26756TIP3 H251168 8.380 11.627 9.534 -1.1264 -2.6583 -0.4170 26757TIP3 OH251169 11.516 2.766 2.349 -0.5451 0.3502 0.1753 26757TIP3 H151170 11.558 2.819 2.282 0.1710 0.5387 0.7553 26757TIP3 H251171 11.434 2.736 2.309 -1.1793 2.2205 -0.0508 26758TIP3 OH251172 3.906 6.746 14.137 0.3684 -0.6240 -0.7909 26758TIP3 H151173 3.948 6.725 14.220 2.2123 1.7019 -1.0366 26758TIP3 H251174 3.943 6.682 14.076 -1.8234 -3.0641 0.2738 26759TIP3 OH251175 2.766 0.819 5.342 -0.3726 0.5037 0.0758 26759TIP3 H151176 2.795 0.786 5.257 -1.0792 -0.4302 0.1843 26759TIP3 H251177 2.847 0.841 5.388 0.0767 -0.1370 -0.3908 26760TIP3 OH251178 0.143 0.080 4.524 0.4835 1.3905 0.5529 26760TIP3 H151179 0.052 0.106 4.534 0.0983 0.3715 -0.0942 26760TIP3 H251180 0.193 0.159 4.542 -0.4983 1.8211 1.4763 26761TIP3 OH251181 1.152 5.838 3.489 0.2043 0.0863 0.3011 26761TIP3 H151182 1.060 5.847 3.462 0.5845 -0.2979 -1.2242 26761TIP3 H251183 1.178 5.927 3.513 -0.0823 0.5522 -0.9937 26762TIP3 OH251184 9.416 0.326 12.767 -0.2047 0.1589 -0.2642 26762TIP3 H151185 9.385 0.395 12.709 -0.7018 -0.3699 -0.6359 26762TIP3 H251186 9.511 0.338 12.770 -0.3083 1.0155 -0.1106 26763TIP3 OH251187 1.978 11.601 0.363 0.0999 0.3000 0.0486 26763TIP3 H151188 2.030 11.528 0.329 -0.4743 -0.4358 0.7212 26763TIP3 H251189 2.041 11.672 0.374 0.8242 -0.3463 0.1598 26764TIP3 OH251190 2.608 9.993 11.461 -0.1828 0.2138 -0.6386 26764TIP3 H151191 2.536 10.040 11.502 0.5512 -0.1479 1.1815 26764TIP3 H251192 2.582 9.901 11.465 1.4820 -0.2832 2.7564 26765TIP3 OH251193 9.338 9.266 4.751 -0.1975 -0.1541 -0.1979 26765TIP3 H151194 9.415 9.218 4.722 -0.0783 -0.6053 0.8228 26765TIP3 H251195 9.284 9.201 4.797 0.2812 0.7658 1.8168 26766TIP3 OH251196 9.814 2.445 10.546 -0.3620 -0.5068 -0.2106 26766TIP3 H151197 9.869 2.378 10.587 -0.8046 -0.8690 -0.2062 26766TIP3 H251198 9.873 2.489 10.484 -0.0689 -0.9004 -0.2159 26767TIP3 OH251199 3.087 0.302 3.219 -0.0684 0.2881 -0.3837 26767TIP3 H151200 3.105 0.354 3.141 -2.6833 -0.4648 -1.6006 26767TIP3 H251201 3.064 0.216 3.186 1.0969 -0.7957 1.4127 26768TIP3 OH251202 9.622 1.137 13.245 -0.1139 -0.0717 0.1758 26768TIP3 H151203 9.673 1.066 13.206 -0.8873 -0.8895 0.6189 26768TIP3 H251204 9.550 1.151 13.185 -0.5738 -0.4292 0.6342 26769TIP3 OH251205 7.055 0.111 14.848 -0.1822 0.1672 0.1709 26769TIP3 H151206 7.004 0.044 14.892 -0.5401 -0.1144 -0.6461 26769TIP3 H251207 6.995 0.185 14.839 0.3269 0.7580 1.4119 26770TIP3 OH251208 10.529 3.509 11.161 0.2612 -0.0742 0.3582 26770TIP3 H151209 10.609 3.486 11.114 -0.9719 -1.1270 -1.3361 26770TIP3 H251210 10.497 3.425 11.196 -0.2222 0.2944 0.8125 26771TIP3 OH251211 2.597 4.628 10.801 -0.3372 0.4839 -0.5110 26771TIP3 H151212 2.571 4.720 10.803 -0.0739 0.5619 -0.6567 26771TIP3 H251213 2.574 4.598 10.713 -2.6093 -0.2347 0.2425 26772TIP3 OH251214 10.184 6.274 2.479 0.0885 0.5678 -0.3333 26772TIP3 H151215 10.163 6.242 2.391 -1.1988 0.2830 0.0574 26772TIP3 H251216 10.264 6.227 2.503 0.3159 0.4717 -1.2584 26773TIP3 OH251217 1.438 1.229 11.676 0.1366 0.6899 0.6485 26773TIP3 H151218 1.447 1.160 11.611 -2.6976 0.5167 0.3094 26773TIP3 H251219 1.448 1.184 11.760 -1.0341 -0.0688 0.4134 26774TIP3 OH251220 11.301 1.534 15.204 -0.3831 0.0827 0.1982 26774TIP3 H151221 11.380 1.585 15.182 -0.5780 1.0098 1.4752 26774TIP3 H251222 11.326 1.485 15.283 -0.9012 -0.0560 0.2776 26775TIP3 OH251223 3.871 2.171 1.438 -0.5910 -0.1546 0.5531 26775TIP3 H151224 3.932 2.129 1.498 -0.3684 0.4836 0.7784 26775TIP3 H251225 3.876 2.118 1.358 0.5229 0.0942 0.4409 26776TIP3 OH251226 3.651 11.588 14.268 0.1923 0.0875 -0.1870 26776TIP3 H151227 3.708 11.639 14.210 1.0527 0.3480 0.8366 26776TIP3 H251228 3.609 11.524 14.211 2.8021 -1.2309 -0.7798 26777TIP3 OH251229 6.244 11.814 2.043 -0.0108 -0.6354 -0.4674 26777TIP3 H151230 6.153 11.807 2.017 0.2582 -3.0508 -1.0197 26777TIP3 H251231 6.244 11.878 2.114 -2.1770 -0.8230 -0.2271 26778TIP3 OH251232 0.192 9.189 14.319 -0.3237 0.0721 0.5112 26778TIP3 H151233 0.209 9.247 14.245 0.0061 -2.2820 -1.3900 26778TIP3 H251234 0.108 9.217 14.354 0.1862 2.1481 0.2109 26779TIP3 OH251235 2.130 6.483 11.967 0.3731 0.2404 -0.2895 26779TIP3 H151236 2.086 6.461 12.049 0.7771 1.4111 0.2492 26779TIP3 H251237 2.094 6.420 11.904 0.0120 -0.6380 0.7549 26780TIP3 OH251238 3.764 11.933 13.917 0.6041 -0.5189 0.1901 26780TIP3 H151239 3.836 11.989 13.889 -0.6172 0.7797 -0.4651 26780TIP3 H251240 3.733 11.892 13.837 0.3298 -0.7292 0.3995 26781TIP3 OH251241 11.585 2.172 11.926 0.0250 0.5959 -0.7486 26781TIP3 H151242 11.511 2.136 11.877 -0.4990 -0.0428 0.4562 26781TIP3 H251243 11.545 2.211 12.004 0.9395 0.4460 -0.1924 26782TIP3 OH251244 9.067 6.807 0.980 0.0449 0.3260 -0.2838 26782TIP3 H151245 9.004 6.851 1.036 -1.1387 -1.7301 0.1052 26782TIP3 H251246 9.084 6.869 0.908 1.1749 2.7910 1.9370 26783TIP3 OH251247 11.469 5.703 4.714 -0.0854 -0.2864 0.5093 26783TIP3 H151248 11.434 5.704 4.625 -0.0609 -1.1422 0.4831 26783TIP3 H251249 11.558 5.670 4.704 0.4156 0.9293 0.6979 26784TIP3 OH251250 10.962 0.994 2.566 -0.5191 0.3672 -0.3836 26784TIP3 H151251 10.992 1.076 2.605 2.2182 -0.7714 0.1418 26784TIP3 H251252 10.918 0.948 2.638 0.6583 0.1283 0.2139 26785TIP3 OH251253 2.961 0.370 1.571 0.2667 0.3469 0.2446 26785TIP3 H151254 2.873 0.332 1.572 -0.1021 1.1683 -0.2654 26785TIP3 H251255 3.006 0.329 1.645 -0.0301 -1.2702 -0.4447 26786TIP3 OH251256 11.970 7.661 0.387 0.1162 -0.1494 0.2783 26786TIP3 H151257 11.903 7.729 0.386 -0.1763 -0.4343 -0.1649 26786TIP3 H251258 12.053 7.709 0.386 -0.0824 0.2150 -0.7514 26787TIP3 OH251259 0.445 2.244 11.171 -0.3766 0.0374 0.5004 26787TIP3 H151260 0.436 2.324 11.224 -0.8672 -0.2872 0.9188 26787TIP3 H251261 0.356 2.220 11.149 -0.2167 -0.2943 0.2134 26788TIP3 OH251262 10.021 3.651 4.380 -0.5900 0.0744 -0.1390 26788TIP3 H151263 9.972 3.701 4.315 -0.4123 -1.4644 -1.5461 26788TIP3 H251264 9.954 3.615 4.438 -1.1270 -1.1889 -1.4557 26789TIP3 OH251265 3.381 0.844 11.443 -0.5437 0.0956 -0.2101 26789TIP3 H151266 3.307 0.873 11.496 -0.0363 0.4629 0.3248 26789TIP3 H251267 3.451 0.906 11.465 -0.0025 -0.4001 -0.4958 26790TIP3 OH251268 3.070 8.609 12.742 0.4950 0.2962 -0.0508 26790TIP3 H151269 3.092 8.528 12.788 -0.2784 -0.1596 -0.4499 26790TIP3 H251270 3.036 8.580 12.657 1.7318 1.1105 -0.8664 26791TIP3 OH251271 6.605 1.298 14.133 -0.9381 0.4376 0.1917 26791TIP3 H151272 6.672 1.267 14.194 0.0621 -0.3949 -1.2703 26791TIP3 H251273 6.540 1.227 14.130 -0.0373 -0.3547 -1.0941 26792TIP3 OH251274 8.542 11.593 3.123 0.0789 -0.2131 0.4771 26792TIP3 H151275 8.468 11.636 3.079 0.6546 -1.2997 -1.6873 26792TIP3 H251276 8.504 11.552 3.200 -1.9711 -2.0544 -1.3688 26793TIP3 OH251277 10.792 1.025 1.169 -0.2908 -0.2350 0.2980 26793TIP3 H151278 10.866 1.083 1.187 0.5358 -1.0786 -0.2968 26793TIP3 H251279 10.774 0.983 1.253 -0.0852 -0.0350 0.4443 26794TIP3 OH251280 3.899 2.491 2.211 -0.4399 -0.0183 0.2359 26794TIP3 H151281 3.848 2.558 2.166 0.0944 -0.2474 -0.7507 26794TIP3 H251282 3.862 2.408 2.180 -0.3504 -0.1796 0.5591 26795TIP3 OH251283 3.388 11.799 10.612 0.3782 0.1490 0.1467 26795TIP3 H151284 3.399 11.745 10.534 -0.4537 0.6234 -0.3168 26795TIP3 H251285 3.299 11.833 10.605 -0.2906 -1.0398 2.1136 26796TIP3 OH251286 1.384 6.163 13.809 -0.7413 0.3870 0.3861 26796TIP3 H151287 1.441 6.175 13.885 1.6550 -2.9199 -0.6785 26796TIP3 H251288 1.416 6.227 13.745 1.7674 -1.1866 -0.0781 26797TIP3 OH251289 2.611 3.281 13.230 0.2001 -0.4541 -0.0246 26797TIP3 H151290 2.559 3.218 13.278 0.3579 0.7140 1.7452 26797TIP3 H251291 2.551 3.316 13.163 -1.3690 0.8923 1.9771 26798TIP3 OH251292 0.958 3.368 0.639 -0.0544 -0.5014 -0.3682 26798TIP3 H151293 0.983 3.322 0.558 -0.4631 -1.6721 0.1515 26798TIP3 H251294 1.016 3.444 0.641 -0.9675 0.3266 -2.4605 26799TIP3 OH251295 10.608 2.696 11.459 0.2958 -0.0946 -0.4114 26799TIP3 H151296 10.627 2.689 11.365 0.2754 -1.1130 -0.3547 26799TIP3 H251297 10.588 2.788 11.473 -1.2920 -0.1917 -1.7158 26800TIP3 OH251298 7.315 0.319 10.799 0.0718 0.2983 -0.1672 26800TIP3 H151299 7.271 0.307 10.883 -0.5095 0.9217 -0.3744 26800TIP3 H251300 7.397 0.364 10.822 -0.7242 1.7536 -0.0488 26801TIP3 OH251301 6.574 3.427 11.329 0.4775 0.0188 -0.6149 26801TIP3 H151302 6.557 3.459 11.417 1.1017 0.6420 -0.7094 26801TIP3 H251303 6.670 3.429 11.321 0.3888 0.9394 -1.6461 26802TIP3 OH251304 1.983 9.752 12.510 -0.0187 -0.3165 -0.0507 26802TIP3 H151305 1.995 9.843 12.484 0.2063 -0.2472 0.2775 26802TIP3 H251306 2.003 9.752 12.604 -3.4842 0.0007 0.8374 26803TIP3 OH251307 3.852 5.447 1.681 0.2507 0.5879 0.0941 26803TIP3 H151308 3.831 5.466 1.589 0.6845 2.2201 0.3010 26803TIP3 H251309 3.942 5.413 1.677 -1.0551 -3.1973 -0.4403 26804TIP3 OH251310 6.622 5.683 0.343 -0.3521 0.2182 0.1834 26804TIP3 H151311 6.633 5.732 0.261 -0.5565 -0.5909 -0.3419 26804TIP3 H251312 6.660 5.597 0.325 -1.3093 -0.3056 0.6054 26805TIP3 OH251313 0.411 9.709 1.723 -0.4826 0.0687 -0.0981 26805TIP3 H151314 0.329 9.731 1.679 1.5602 1.9761 -3.3298 26805TIP3 H251315 0.465 9.788 1.715 1.8767 -1.2782 1.3896 26806TIP3 OH251316 0.339 8.009 9.601 0.2030 0.6285 0.3628 26806TIP3 H151317 0.264 8.038 9.550 0.4136 3.0648 1.2715 26806TIP3 H251318 0.369 8.088 9.646 2.5030 -0.5450 1.0643 26807TIP3 OH251319 0.585 2.050 0.749 0.6646 -0.6322 0.3153 26807TIP3 H151320 0.676 2.037 0.776 0.9885 0.3864 -0.2110 26807TIP3 H251321 0.562 2.136 0.784 0.3140 -0.3459 -0.5688 26808TIP3 OH251322 8.262 9.601 13.343 -0.6390 0.3976 -0.1692 26808TIP3 H151323 8.341 9.578 13.392 0.2789 -0.6752 -2.0288 26808TIP3 H251324 8.215 9.518 13.335 -1.1243 0.7022 -0.4745 26809TIP3 OH251325 1.521 4.174 10.929 0.6926 0.2329 0.0195 26809TIP3 H151326 1.451 4.178 10.994 0.6037 -3.1154 0.2841 26809TIP3 H251327 1.598 4.208 10.975 -0.3063 2.1890 0.3271 26810TIP3 OH251328 2.204 8.804 12.207 0.0038 -0.4335 0.3056 26810TIP3 H151329 2.214 8.897 12.223 0.6595 -0.6188 1.0470 26810TIP3 H251330 2.211 8.763 12.293 1.1378 -1.2676 -0.1455 26811TIP3 OH251331 11.210 11.327 14.741 0.2631 -0.4372 -0.0035 26811TIP3 H151332 11.276 11.396 14.743 1.1913 -1.2381 -1.6486 26811TIP3 H251333 11.150 11.353 14.671 0.5518 -1.2395 -0.5545 26812TIP3 OH251334 0.009 2.993 9.986 0.6115 -0.2892 0.2937 26812TIP3 H151335 0.022 2.981 9.892 0.6050 1.2191 0.0811 26812TIP3 H251336 12.038 2.998 9.998 0.5392 -1.9762 0.6014 26813TIP3 OH251337 6.130 9.354 13.477 -0.3242 -0.0440 -0.3594 26813TIP3 H151338 6.160 9.374 13.565 -0.1463 -1.9454 0.0700 26813TIP3 H251339 6.209 9.329 13.429 -0.6643 -1.1524 -0.3884 26814TIP3 OH251340 6.502 2.178 4.641 -0.0005 -0.0832 -0.7961 26814TIP3 H151341 6.473 2.226 4.718 -0.9244 -0.0884 -1.1251 26814TIP3 H251342 6.582 2.223 4.614 -0.8544 1.3191 -1.1214 26815TIP3 OH251343 5.414 9.581 1.037 -0.0915 0.2405 0.2665 26815TIP3 H151344 5.438 9.594 1.129 -0.8153 0.2638 0.4628 26815TIP3 H251345 5.491 9.540 0.997 0.0482 -0.2226 0.9932 26816TIP3 OH251346 6.249 1.741 12.208 0.4610 -0.1716 0.6296 26816TIP3 H151347 6.244 1.653 12.246 1.0142 -0.1102 0.8505 26816TIP3 H251348 6.198 1.735 12.127 0.7753 -0.7853 0.4742 26817TIP3 OH251349 11.768 6.432 5.618 -0.8035 0.4539 -0.4063 26817TIP3 H151350 11.794 6.376 5.691 0.8862 0.3220 -1.0690 26817TIP3 H251351 11.739 6.371 5.550 1.9282 0.2036 -1.4833 26818TIP3 OH251352 11.114 11.107 14.503 -0.0118 -0.8926 0.3727 26818TIP3 H151353 11.020 11.119 14.518 0.1718 -0.1728 0.9316 26818TIP3 H251354 11.125 11.012 14.498 -1.1097 -0.9647 -1.8699 26819TIP3 OH251355 1.617 7.146 0.828 -0.4110 -0.4243 0.0967 26819TIP3 H151356 1.651 7.058 0.845 1.0861 0.1364 0.1615 26819TIP3 H251357 1.629 7.192 0.911 -0.2735 0.1133 -0.2180 26820TIP3 OH251358 7.061 2.540 13.712 0.1369 -0.1608 0.0550 26820TIP3 H151359 7.013 2.569 13.635 0.2059 -0.2643 -0.0287 26820TIP3 H251360 7.006 2.563 13.786 -0.7433 -1.6114 -0.1091 26821TIP3 OH251361 1.798 1.349 13.451 0.4664 0.4338 0.1592 26821TIP3 H151362 1.790 1.270 13.505 -2.7024 0.9929 0.6884 26821TIP3 H251363 1.765 1.323 13.365 -1.5998 1.3485 0.6162 26822TIP3 OH251364 1.809 10.402 0.432 0.7381 0.2982 0.4194 26822TIP3 H151365 1.832 10.319 0.389 1.4478 -0.9746 3.0186 26822TIP3 H251366 1.717 10.392 0.456 0.7601 0.3423 0.5228 26823TIP3 OH251367 9.701 5.661 0.574 -0.4748 -0.1699 0.3079 26823TIP3 H151368 9.703 5.566 0.579 0.7725 -0.4035 -2.5036 26823TIP3 H251369 9.794 5.687 0.576 -0.6344 0.7211 -1.4564 26824TIP3 OH251370 10.302 10.575 1.279 0.3834 0.5268 0.2210 26824TIP3 H151371 10.275 10.655 1.236 1.3130 0.4324 -0.5709 26824TIP3 H251372 10.221 10.536 1.311 -0.1319 1.4933 0.1215 26825TIP3 OH251373 8.864 5.245 9.643 0.2211 -0.5223 -0.2166 26825TIP3 H151374 8.788 5.302 9.628 1.3973 0.4979 -2.8241 26825TIP3 H251375 8.884 5.258 9.736 -1.2049 1.2458 -0.0886 26826TIP3 OH251376 8.221 8.666 3.630 0.2240 0.1804 -0.0484 26826TIP3 H151377 8.141 8.706 3.665 -0.3070 -0.7117 -0.2053 26826TIP3 H251378 8.193 8.626 3.548 1.0994 0.8563 -0.6924 26827TIP3 OH251379 2.545 4.177 12.689 -0.1426 -0.1704 -0.3744 26827TIP3 H151380 2.615 4.182 12.625 0.2740 0.7644 0.1327 26827TIP3 H251381 2.586 4.201 12.772 -0.8058 -0.7470 0.1402 26828TIP3 OH251382 0.789 6.234 0.788 0.1549 -0.5515 -0.8307 26828TIP3 H151383 0.846 6.175 0.739 0.2232 -1.5556 0.4204 26828TIP3 H251384 0.745 6.286 0.721 2.0540 -0.1858 -1.8654 26829TIP3 OH251385 2.323 1.425 14.354 0.0520 0.2585 0.1317 26829TIP3 H151386 2.316 1.359 14.284 -1.1526 2.1739 -1.6689 26829TIP3 H251387 2.233 1.440 14.382 0.1648 1.8508 -0.2548 26830TIP3 OH251388 9.457 11.518 4.602 0.1233 -0.1096 -0.1276 26830TIP3 H151389 9.379 11.510 4.548 0.1497 0.5923 -0.2823 26830TIP3 H251390 9.488 11.428 4.614 -0.6446 -0.3807 -0.1517 26831TIP3 OH251391 2.731 1.541 5.763 -0.5516 0.0673 -0.4374 26831TIP3 H151392 2.711 1.634 5.761 -0.8503 0.0172 -2.8646 26831TIP3 H251393 2.808 1.534 5.819 0.4737 2.0011 -1.5019 26832TIP3 OH251394 9.981 8.765 14.560 -0.3764 0.6140 -0.6066 26832TIP3 H151395 10.009 8.855 14.546 -1.2229 1.1089 0.6393 26832TIP3 H251396 10.037 8.732 14.630 1.8405 -0.8297 -2.9125 26833TIP3 OH251397 3.684 5.404 6.599 0.3573 0.0242 0.1405 26833TIP3 H151398 3.768 5.360 6.589 0.7660 0.6826 0.5897 26833TIP3 H251399 3.673 5.414 6.693 -0.6289 -0.7989 0.1272 26834TIP3 OH251400 1.064 9.903 12.718 0.0417 -0.1687 0.0750 26834TIP3 H151401 1.127 9.903 12.790 -0.4342 1.4293 0.5172 26834TIP3 H251402 1.102 9.843 12.653 0.1945 -2.1233 1.8538 26835TIP3 OH251403 10.263 7.489 0.516 0.1270 0.2003 -0.1612 26835TIP3 H151404 10.265 7.445 0.431 -1.8386 -2.9881 1.2574 26835TIP3 H251405 10.354 7.498 0.541 0.7204 0.5975 -2.2663 26836TIP3 OH251406 1.599 9.595 10.556 -0.3871 -0.0310 -0.0057 26836TIP3 H151407 1.569 9.515 10.599 -0.7980 0.9572 1.5979 26836TIP3 H251408 1.525 9.624 10.504 -0.5899 -0.1461 0.2196 26837TIP3 OH251409 9.793 5.206 11.222 -0.0501 0.3108 -0.6590 26837TIP3 H151410 9.709 5.162 11.215 0.4590 -1.1614 1.3790 26837TIP3 H251411 9.795 5.267 11.149 -3.2646 1.0639 -0.2757 26838TIP3 OH251412 1.787 9.663 0.268 -0.0934 0.6795 -0.0445 26838TIP3 H151413 1.882 9.666 0.256 -0.1948 2.0480 -0.7266 26838TIP3 H251414 1.765 9.747 0.307 -0.8764 -0.2194 1.5297 26839TIP3 OH251415 8.469 10.165 2.695 -0.3378 0.3345 -0.0802 26839TIP3 H151416 8.425 10.228 2.752 0.2035 -0.1099 0.8489 26839TIP3 H251417 8.540 10.215 2.653 1.0856 0.0256 1.8377 26840TIP3 OH251418 0.148 11.983 14.738 -0.0860 -0.0847 -0.0164 26840TIP3 H151419 0.157 12.002 14.645 -0.1010 1.6310 0.3080 26840TIP3 H251420 0.142 11.888 14.742 -1.3601 -0.1380 -1.8647 26841TIP3 OH251421 9.191 1.681 1.076 -0.1277 -0.0156 0.2144 26841TIP3 H151422 9.221 1.610 1.132 2.0941 0.3112 -0.4477 26841TIP3 H251423 9.212 1.761 1.124 -1.7827 0.2403 0.5641 26842TIP3 OH251424 8.082 2.538 2.827 -0.3681 -0.2503 -0.3177 26842TIP3 H151425 8.141 2.483 2.776 0.2157 -0.1477 0.2324 26842TIP3 H251426 8.137 2.611 2.857 -0.7011 -0.2976 0.4322 26843TIP3 OH251427 7.861 5.024 2.612 -0.1838 -0.9315 -0.4114 26843TIP3 H151428 7.813 5.069 2.682 0.1384 -2.1114 0.5962 26843TIP3 H251429 7.953 5.045 2.629 -0.2544 2.7863 -3.3461 26844TIP3 OH251430 7.325 2.328 13.562 -0.0388 -1.0096 -0.0685 26844TIP3 H151431 7.397 2.380 13.595 -0.0839 -1.2997 0.5054 26844TIP3 H251432 7.279 2.299 13.641 1.3079 -3.8269 -0.2054 26845TIP3 OH251433 3.377 7.676 1.927 0.4351 0.5898 -0.5255 26845TIP3 H151434 3.414 7.764 1.941 0.9518 0.0599 1.9360 26845TIP3 H251435 3.285 7.684 1.952 1.0435 -0.0467 2.2416 26846TIP3 OH251436 8.792 2.086 10.495 -0.0464 0.6467 0.0808 26846TIP3 H151437 8.836 2.042 10.422 0.2883 0.4107 0.4219 26846TIP3 H251438 8.783 2.019 10.562 -0.9448 0.6835 0.0199 26847TIP3 OH251439 5.922 1.742 8.315 0.1080 0.5340 0.1379 26847TIP3 H151440 5.847 1.700 8.357 -0.6000 2.5342 1.0002 26847TIP3 H251441 5.910 1.725 8.221 -0.5841 -0.4313 0.3839 26848TIP3 OH251442 11.615 11.379 14.620 -0.1639 0.4873 0.2973 26848TIP3 H151443 11.637 11.297 14.665 1.0463 1.1390 0.9394 26848TIP3 H251444 11.581 11.351 14.535 1.5295 -0.6580 -0.0599 26849TIP3 OH251445 2.151 5.787 13.710 0.1510 -0.3734 -0.4497 26849TIP3 H151446 2.146 5.882 13.720 -2.8353 -0.4526 -0.5127 26849TIP3 H251447 2.194 5.757 13.791 -0.7739 0.8836 0.5512 26850TIP3 OH251448 11.533 8.850 10.145 0.4795 0.5926 0.1747 26850TIP3 H151449 11.443 8.819 10.158 0.9647 -0.5707 0.9812 26850TIP3 H251450 11.559 8.813 10.061 1.0116 -1.2319 1.0752 26851TIP3 OH251451 9.854 8.875 14.188 -0.2968 -0.2870 -0.1678 26851TIP3 H151452 9.910 8.814 14.237 0.1176 -0.2159 -0.5467 26851TIP3 H251453 9.796 8.913 14.255 0.3613 -0.0825 0.2969 26852TIP3 OH251454 11.537 8.264 0.512 0.5237 0.8609 -0.5370 26852TIP3 H151455 11.491 8.340 0.477 2.1996 2.0957 -0.1803 26852TIP3 H251456 11.473 8.193 0.507 -1.5013 2.5271 0.2205 26853TIP3 OH251457 6.142 12.110 4.631 -0.0764 -0.5063 0.0045 26853TIP3 H151458 6.112 12.102 4.721 -1.8152 -0.1336 -0.5070 26853TIP3 H251459 6.065 0.015 4.582 0.2302 -2.7480 -1.9665 26854TIP3 OH251460 3.062 7.915 4.947 -0.4229 0.3682 -0.5193 26854TIP3 H151461 3.031 7.914 5.037 -0.9985 1.1399 -0.6957 26854TIP3 H251462 3.123 7.989 4.944 0.6849 -0.5185 -0.4227 26855TIP3 OH251463 2.128 0.152 0.987 -0.2232 -0.0271 0.1586 26855TIP3 H151464 2.141 0.204 1.066 -1.7582 -0.0382 0.4582 26855TIP3 H251465 2.048 0.101 1.005 -1.3097 0.8660 -1.8404 26856TIP3 OH251466 2.197 9.668 2.321 0.2785 0.3134 0.0803 26856TIP3 H151467 2.118 9.680 2.374 -1.2186 -1.0330 -1.7169 26856TIP3 H251468 2.269 9.683 2.382 -1.3448 0.3136 2.1183 26857TIP3 OH251469 6.213 6.400 12.731 0.0287 -0.5713 0.2005 26857TIP3 H151470 6.277 6.336 12.760 1.6419 1.3439 1.0994 26857TIP3 H251471 6.155 6.412 12.806 -0.0328 -0.6818 0.1712 26858TIP3 OH251472 9.195 3.840 2.246 -0.1855 0.5381 0.4114 26858TIP3 H151473 9.284 3.873 2.248 1.0122 -2.4126 2.0592 26858TIP3 H251474 9.155 3.874 2.326 -0.3894 1.3890 -0.0389 26859TIP3 OH251475 3.479 1.740 3.575 -0.4634 -0.1483 0.1907 26859TIP3 H151476 3.475 1.645 3.564 -0.4178 -0.0898 -0.3595 26859TIP3 H251477 3.486 1.753 3.670 0.8035 -0.7336 0.1884 26860TIP3 OH251478 5.607 1.191 11.573 -0.7024 0.6265 0.0424 26860TIP3 H151479 5.526 1.153 11.606 -0.1040 0.1396 0.9851 26860TIP3 H251480 5.626 1.142 11.493 0.5025 -1.7354 1.6553 26861TIP3 OH251481 2.125 0.028 14.009 -0.1810 0.0619 0.0916 26861TIP3 H151482 2.176 12.078 13.979 -0.1129 0.5322 -0.9794 26861TIP3 H251483 2.055 12.113 14.063 0.3568 -0.6942 0.2485 26862TIP3 OH251484 5.043 1.519 1.260 -0.0466 0.1407 -0.4385 26862TIP3 H151485 5.100 1.443 1.263 -1.0555 -0.6366 -0.5902 26862TIP3 H251486 5.081 1.580 1.325 2.7834 1.0089 -2.6810 26863TIP3 OH251487 2.609 11.715 3.105 0.7725 0.0980 0.3357 26863TIP3 H151488 2.695 11.703 3.065 -0.0233 -0.1722 -1.3928 26863TIP3 H251489 2.569 11.628 3.104 -1.0592 0.8116 -2.7545 26864TIP3 OH251490 1.111 3.096 3.547 -0.4504 0.0132 0.2068 26864TIP3 H151491 1.182 3.149 3.585 -2.1866 1.6634 1.3502 26864TIP3 H251492 1.132 3.091 3.454 0.7112 1.2253 0.3604 26865TIP3 OH251493 0.910 8.001 11.289 0.1873 -0.8241 -0.0652 26865TIP3 H151494 0.892 8.082 11.337 -4.2604 -0.6004 -1.5868 26865TIP3 H251495 0.988 8.019 11.238 1.1474 1.2827 1.9588 26866TIP3 OH251496 4.807 11.803 0.420 -0.5597 -0.0007 -0.0396 26866TIP3 H151497 4.734 11.864 0.407 -0.3196 0.7557 1.8019 26866TIP3 H251498 4.877 11.858 0.454 1.2022 -0.5612 -2.5392 26867TIP3 OH251499 7.993 11.635 0.752 0.7395 -0.4668 0.4986 26867TIP3 H151500 7.958 11.724 0.750 0.1560 -0.6990 0.0031 26867TIP3 H251501 8.082 11.644 0.719 0.4216 -0.1704 -0.3044 26868TIP3 OH251502 3.697 5.604 11.564 0.1540 0.1432 0.1595 26868TIP3 H151503 3.684 5.530 11.505 -0.3454 -0.7989 1.4031 26868TIP3 H251504 3.640 5.585 11.638 -0.0310 1.8214 0.4826 26869TIP3 OH251505 11.192 10.769 15.439 -0.1242 0.2587 0.3212 26869TIP3 H151506 11.107 10.814 15.434 -0.7473 -0.7566 1.2741 26869TIP3 H251507 11.254 10.830 15.399 -0.9787 1.8538 1.3173 26870TIP3 OH251508 0.793 4.363 0.907 0.4862 -0.1117 0.5514 26870TIP3 H151509 0.807 4.269 0.903 -0.3590 -0.2443 0.4434 26870TIP3 H251510 0.850 4.393 0.977 -0.2256 -0.9112 1.5093 26871TIP3 OH251511 4.754 9.192 5.700 -0.2039 -0.3446 0.2702 26871TIP3 H151512 4.734 9.269 5.754 -0.4039 0.4086 -0.8437 26871TIP3 H251513 4.848 9.179 5.711 -0.2084 -0.0783 0.6483 26872TIP3 OH251514 2.013 2.696 13.583 -0.8181 0.0465 -0.6658 26872TIP3 H151515 2.090 2.724 13.632 -0.4455 -0.6352 -0.8355 26872TIP3 H251516 2.035 2.715 13.491 -2.2417 3.0360 -0.5106 26873TIP3 OH251517 1.293 4.693 9.629 0.0687 0.4492 0.0187 26873TIP3 H151518 1.331 4.613 9.595 -1.5461 -0.4226 0.1450 26873TIP3 H251519 1.282 4.677 9.723 0.3134 1.0654 0.1569 26874TIP3 OH251520 4.091 11.095 11.395 0.4347 -0.7380 -0.1051 26874TIP3 H151521 4.091 11.187 11.367 -0.0521 -0.4814 0.7188 26874TIP3 H251522 4.085 11.099 11.490 0.2620 -1.6309 -0.0730 26875TIP3 OH251523 9.467 5.856 0.272 -0.7822 0.2395 -0.2696 26875TIP3 H151524 9.470 5.847 0.367 0.9127 -1.9874 -0.4336 26875TIP3 H251525 9.408 5.786 0.243 -0.7340 0.4498 -0.8881 26876TIP3 OH251526 6.290 6.130 13.322 0.7885 0.2370 0.1078 26876TIP3 H151527 6.329 6.043 13.320 0.3892 0.0516 -1.5450 26876TIP3 H251528 6.285 6.156 13.230 -0.3551 1.4336 0.4720 26877TIP3 OH251529 4.102 8.768 13.866 -0.3280 -0.0985 0.0159 26877TIP3 H151530 4.087 8.792 13.775 0.3676 -0.7820 -0.2896 26877TIP3 H251531 4.084 8.848 13.915 -1.1939 0.1382 -0.6668 26878TIP3 OH251532 3.065 4.201 11.222 0.3575 -0.0130 0.0099 26878TIP3 H151533 3.102 4.191 11.134 -1.9630 0.5340 -1.1078 26878TIP3 H251534 3.005 4.127 11.230 -0.3113 0.5979 0.6731 26879TIP3 OH251535 9.595 10.126 2.243 0.0533 -0.1713 -0.1425 26879TIP3 H151536 9.622 10.041 2.207 -0.8468 -0.6182 0.2181 26879TIP3 H251537 9.575 10.179 2.166 -3.4958 -1.6461 -0.4495 26880TIP3 OH251538 3.616 9.627 0.554 -0.0984 0.1518 -0.1482 26880TIP3 H151539 3.626 9.722 0.556 1.1356 0.0315 0.1934 26880TIP3 H251540 3.699 9.595 0.521 -0.4917 -0.8226 -0.2321 26881TIP3 OH251541 3.442 3.016 10.603 0.7549 -0.5527 -0.4906 26881TIP3 H151542 3.440 2.923 10.580 -1.0468 -0.4849 -0.7376 26881TIP3 H251543 3.360 3.031 10.648 1.5361 0.6935 0.5880 26882TIP3 OH251544 8.934 2.973 1.967 -0.5176 -0.2387 -0.0084 26882TIP3 H151545 8.945 2.991 1.873 -1.3419 3.5238 0.4386 26882TIP3 H251546 8.889 2.889 1.971 1.0235 -1.3253 -2.8771 26883TIP3 OH251547 2.335 4.159 15.405 -0.0773 0.3700 -0.0898 26883TIP3 H151548 2.424 4.134 15.383 -0.4890 -1.7128 0.4341 26883TIP3 H251549 2.301 4.200 15.325 0.1334 -2.3016 -1.6568 26884TIP3 OH251550 7.606 12.023 14.363 -0.5545 -0.0089 0.3286 26884TIP3 H151551 7.550 12.090 14.324 -0.2155 0.1584 0.1188 26884TIP3 H251552 7.669 12.002 14.294 1.1467 1.5422 1.3247 26885TIP3 OH251553 10.918 2.393 2.910 -0.4795 0.1758 -0.7231 26885TIP3 H151554 11.010 2.377 2.888 -0.9641 -0.0284 -2.8706 26885TIP3 H251555 10.915 2.483 2.940 0.6664 -0.3649 1.1775 26886TIP3 OH251556 11.786 9.543 4.814 -0.5270 0.3285 -0.5190 26886TIP3 H151557 11.825 9.478 4.757 0.6036 -0.2613 0.8658 26886TIP3 H251558 11.704 9.567 4.771 -1.2400 -2.3678 -0.8356 26887TIP3 OH251559 6.468 7.180 2.591 0.0224 -0.3994 0.0078 26887TIP3 H151560 6.498 7.238 2.660 -0.0735 0.8145 -0.9280 26887TIP3 H251561 6.392 7.225 2.553 -1.0870 -1.9300 0.3111 26888TIP3 OH251562 11.959 5.099 5.943 -0.5626 -0.4384 0.3155 26888TIP3 H151563 12.028 5.165 5.947 0.4067 -1.4254 0.4532 26888TIP3 H251564 11.882 5.146 5.909 0.5325 0.3949 -1.1160 26889TIP3 OH251565 7.398 8.911 1.743 0.5007 -0.4753 0.2260 26889TIP3 H151566 7.396 8.833 1.687 1.4445 0.4503 -1.1548 26889TIP3 H251567 7.340 8.973 1.700 -0.0100 -0.2894 1.1561 26890TIP3 OH251568 9.975 6.396 10.891 -0.4567 -0.2399 0.3514 26890TIP3 H151569 10.058 6.424 10.852 -0.1403 -2.0370 -0.4008 26890TIP3 H251570 9.919 6.473 10.888 0.3889 0.3540 -1.4381 26891TIP3 OH251571 8.722 1.520 15.408 -0.0159 0.5991 -0.0808 26891TIP3 H151572 8.696 1.441 15.454 1.0944 0.2280 -0.0689 26891TIP3 H251573 8.770 1.489 15.331 -2.2425 1.1944 -1.8066 26892TIP3 OH251574 4.197 7.698 14.667 -0.1157 0.2896 -0.5066 26892TIP3 H151575 4.165 7.608 14.670 0.6457 -0.0705 -2.0275 26892TIP3 H251576 4.277 7.697 14.720 0.1152 -0.0410 -0.8581 26893TIP3 OH251577 10.779 5.258 12.640 -0.0515 0.1381 0.2132 26893TIP3 H151578 10.791 5.331 12.580 2.6011 -0.9536 -0.7682 26893TIP3 H251579 10.868 5.234 12.667 -0.8723 -2.1880 1.1517 26894TIP3 OH251580 11.494 4.461 14.209 0.0459 0.4780 0.4180 26894TIP3 H151581 11.517 4.522 14.279 0.6313 1.5862 -0.6879 26894TIP3 H251582 11.551 4.386 14.222 0.4402 0.8560 0.8863 26895TIP3 OH251583 6.806 8.529 14.598 -0.0631 -0.2678 0.1090 26895TIP3 H151584 6.895 8.523 14.632 -0.0765 -1.0272 0.0346 26895TIP3 H251585 6.812 8.592 14.526 -0.3735 2.7169 2.5082 26896TIP3 OH251586 10.537 7.250 10.061 -0.4891 -0.6305 0.0194 26896TIP3 H151587 10.517 7.218 10.149 1.0468 0.5988 0.8641 26896TIP3 H251588 10.472 7.319 10.046 0.6116 0.7331 1.1855 26897TIP3 OH251589 2.432 7.781 2.427 0.1178 0.1269 0.5841 26897TIP3 H151590 2.444 7.842 2.500 -0.8273 -0.8097 1.5537 26897TIP3 H251591 2.366 7.719 2.458 2.8702 -2.9947 0.6912 26898TIP3 OH251592 12.093 7.450 11.788 -0.3292 -0.2967 0.0104 26898TIP3 H151593 12.110 7.397 11.866 -0.3403 -0.6070 -0.1957 26898TIP3 H251594 12.083 7.539 11.822 1.7721 -0.0654 0.1415 26899TIP3 OH251595 0.204 7.158 12.878 0.1598 -0.2634 -0.2729 26899TIP3 H151596 0.150 7.159 12.957 0.7174 -0.7151 0.1162 26899TIP3 H251597 0.209 7.066 12.853 0.2337 -0.1534 -0.6643 26900TIP3 OH251598 9.129 0.623 10.499 0.0649 -0.3085 0.5102 26900TIP3 H151599 9.188 0.586 10.433 -1.6067 0.8356 -1.7774 26900TIP3 H251600 9.156 0.714 10.507 -1.4513 0.2915 -0.7371 26901TIP3 OH251601 8.701 2.196 5.226 -0.1165 0.4420 0.3316 26901TIP3 H151602 8.726 2.104 5.221 0.2583 0.5909 -0.9555 26901TIP3 H251603 8.631 2.205 5.161 2.0469 1.6947 -2.0122 26902TIP3 OH251604 0.188 5.580 15.405 -0.5935 -0.0545 -0.1870 26902TIP3 H151605 0.242 5.510 15.368 0.8537 0.3384 1.0674 26902TIP3 H251606 0.170 5.552 0.034 -0.4331 0.9197 0.1674 26903TIP3 OH251607 0.351 2.462 9.534 -0.0468 0.0091 0.3589 26903TIP3 H151608 0.301 2.457 9.615 1.9917 3.1392 2.0254 26903TIP3 H251609 0.285 2.474 9.466 -1.7531 -0.7953 1.7840 26904TIP3 OH251610 9.929 11.343 12.221 0.8162 0.2996 -0.3078 26904TIP3 H151611 9.883 11.264 12.194 -0.4253 1.3675 -1.4949 26904TIP3 H251612 10.000 11.353 12.159 -0.0419 0.9816 -1.2119 26905TIP3 OH251613 11.105 10.892 4.710 -0.4693 -0.0642 -0.4609 26905TIP3 H151614 11.028 10.935 4.748 -1.4738 -0.8311 -1.5484 26905TIP3 H251615 11.146 10.960 4.656 -0.3263 0.3697 0.1778 26906TIP3 OH251616 1.327 4.722 4.389 -0.4446 0.2592 0.0754 26906TIP3 H151617 1.402 4.667 4.414 -0.3046 1.4082 2.4653 26906TIP3 H251618 1.367 4.800 4.350 -0.4144 0.5493 0.6765 26907TIP3 OH251619 10.534 0.213 0.064 0.9605 -0.0801 0.3614 26907TIP3 H151620 10.610 0.177 0.111 1.6860 0.2385 -0.5242 26907TIP3 H251621 10.464 0.149 0.078 1.6018 -0.7441 0.6026 26908TIP3 OH251622 8.638 11.672 13.459 -0.6220 0.5965 0.0519 26908TIP3 H151623 8.563 11.722 13.428 0.7967 2.7903 -0.0274 26908TIP3 H251624 8.648 11.602 13.394 -1.5087 1.3479 -0.9339 26909TIP3 OH251625 2.669 11.810 11.387 0.1834 0.3914 -0.0368 26909TIP3 H151626 2.744 11.758 11.416 -0.3839 0.4751 1.7245 26909TIP3 H251627 2.600 11.745 11.372 0.0998 0.4600 0.0514 26910TIP3 OH251628 11.572 1.428 14.246 -0.1121 -0.1009 -0.0246 26910TIP3 H151629 11.659 1.437 14.206 -0.7578 1.2954 -1.1769 26910TIP3 H251630 11.543 1.517 14.260 -0.6964 -0.5454 1.9508 26911TIP3 OH251631 4.501 1.083 1.338 0.2048 -0.0404 -0.4161 26911TIP3 H151632 4.590 1.097 1.306 1.2940 -2.5599 1.1580 26911TIP3 H251633 4.500 1.127 1.424 -0.5122 0.9997 -0.9336 26912TIP3 OH251634 10.337 7.284 2.701 -0.2869 0.0032 0.0873 26912TIP3 H151635 10.257 7.337 2.700 -0.3747 -0.1088 0.7431 26912TIP3 H251636 10.332 7.231 2.622 -0.8163 0.0730 0.0732 26913TIP3 OH251637 7.333 2.684 10.565 0.1768 0.2676 -0.1577 26913TIP3 H151638 7.319 2.731 10.647 -0.2000 -0.6578 0.3160 26913TIP3 H251639 7.249 2.644 10.545 1.0140 -2.0700 0.6481 26914TIP3 OH251640 7.489 11.050 1.291 -0.1416 0.0669 -0.1939 26914TIP3 H151641 7.429 11.112 1.334 0.6320 0.7526 -0.0787 26914TIP3 H251642 7.549 11.023 1.360 1.3028 1.4078 -0.8444 26915TIP3 OH251643 10.814 11.197 0.428 -0.2829 0.2729 -0.2032 26915TIP3 H151644 10.744 11.132 0.417 -1.0198 0.6425 1.8421 26915TIP3 H251645 10.887 11.146 0.464 0.7770 -0.2089 -2.7833 26916TIP3 OH251646 10.498 4.159 3.374 -0.1415 -0.7818 -0.3424 26916TIP3 H151647 10.543 4.189 3.452 1.1421 -1.7966 -0.6491 26916TIP3 H251648 10.477 4.067 3.392 -1.4200 -0.5408 -0.5103 26917TIP3 OH251649 3.232 3.840 2.211 0.2053 -0.3685 0.5502 26917TIP3 H151650 3.169 3.768 2.221 -0.8102 0.6565 1.8044 26917TIP3 H251651 3.298 3.824 2.279 1.6854 -1.7335 -1.0920 26918TIP3 OH251652 8.768 1.720 0.736 0.0929 -0.2546 0.5655 26918TIP3 H151653 8.799 1.785 0.673 -0.8752 0.7709 1.1064 26918TIP3 H251654 8.840 1.711 0.798 -0.1321 1.0751 1.0504 26919TIP3 OH251655 11.298 9.977 10.404 -0.9250 0.6900 -0.0887 26919TIP3 H151656 11.382 10.004 10.367 -1.0304 0.8163 -0.2377 26919TIP3 H251657 11.265 9.911 10.342 0.2122 -1.2094 1.2475 26920TIP3 OH251658 0.049 4.063 12.152 0.0906 -0.2149 0.7339 26920TIP3 H151659 0.137 4.101 12.157 -0.1034 0.2006 1.0892 26920TIP3 H251660 12.117 4.125 12.200 -0.7043 0.4147 -0.9251 26921TIP3 OH251661 2.093 2.390 10.246 0.8666 -0.1829 1.0174 26921TIP3 H151662 2.177 2.432 10.226 -0.8186 3.3777 0.6736 26921TIP3 H251663 2.063 2.355 10.163 0.8152 0.9530 0.5416 26922TIP3 OH251664 3.597 10.561 4.667 -0.7333 0.2146 0.1639 26922TIP3 H151665 3.624 10.470 4.673 -0.1577 0.3977 0.4386 26922TIP3 H251666 3.550 10.567 4.584 1.9063 0.3199 -1.4295 26923TIP3 OH251667 5.940 7.466 13.739 -0.1355 -0.3301 -0.6995 26923TIP3 H151668 6.015 7.521 13.716 -0.7404 0.7434 -0.1711 26923TIP3 H251669 5.867 7.528 13.749 -0.4572 -1.0213 1.6384 26924TIP3 OH251670 5.910 3.914 4.477 -0.0506 -0.3067 0.1190 26924TIP3 H151671 5.838 3.973 4.454 0.4315 -0.4574 -1.9582 26924TIP3 H251672 5.972 3.922 4.405 0.9610 -1.8943 0.7492 26925TIP3 OH251673 6.191 11.534 2.620 -0.4494 -0.2283 -0.0307 26925TIP3 H151674 6.193 11.501 2.710 0.6881 -1.9349 -0.6359 26925TIP3 H251675 6.262 11.599 2.617 -0.4205 -0.2430 0.2886 26926TIP3 OH251676 2.454 3.791 0.201 -0.2338 0.6141 -0.3564 26926TIP3 H151677 2.531 3.779 0.256 -1.0155 -2.2999 0.2888 26926TIP3 H251678 2.480 3.760 0.115 -0.5239 0.0449 -0.2471 26927TIP3 OH251679 6.821 0.647 14.824 0.3375 -0.1581 -0.2300 26927TIP3 H151680 6.891 0.654 14.758 -1.0278 2.5557 -1.5641 26927TIP3 H251681 6.849 0.704 14.895 -0.2137 0.5375 -0.5475 26928TIP3 OH251682 1.815 6.924 0.769 0.6155 0.5921 -0.0855 26928TIP3 H151683 1.822 6.892 0.859 0.1239 0.3718 -0.1245 26928TIP3 H251684 1.811 6.845 0.715 -0.0115 0.7137 -0.2257 26929TIP3 OH251685 4.002 9.387 12.137 -0.2454 -0.4450 -0.1836 26929TIP3 H151686 4.072 9.450 12.118 -0.4970 -0.6856 -2.1437 26929TIP3 H251687 3.953 9.427 12.209 1.6103 -0.0633 0.9393 26930TIP3 OH251688 3.966 11.320 2.989 0.0411 0.0672 0.0644 26930TIP3 H151689 3.977 11.233 2.951 0.9890 0.2802 -0.1878 26930TIP3 H251690 3.872 11.337 2.985 0.0479 -0.1789 -1.6222 26931TIP3 OH251691 5.274 11.703 5.393 -0.8047 0.4270 -0.1237 26931TIP3 H151692 5.202 11.727 5.334 -0.6367 1.3811 0.0431 26931TIP3 H251693 5.264 11.761 5.468 -0.7583 -0.4850 0.6026 26932TIP3 OH251694 6.023 11.158 2.908 0.0789 0.1342 -0.4791 26932TIP3 H151695 6.017 11.247 2.872 2.5360 1.0757 1.1279 26932TIP3 H251696 6.061 11.106 2.838 0.5790 0.8538 -0.7550 26933TIP3 OH251697 10.871 0.559 13.843 -0.5009 -0.6266 0.5871 26933TIP3 H151698 10.907 0.584 13.929 -1.4410 2.2555 0.2472 26933TIP3 H251699 10.944 0.571 13.783 -0.1761 -1.5022 0.7860 26934TIP3 OH251700 4.772 10.664 11.817 0.5550 -0.0579 0.4200 26934TIP3 H151701 4.752 10.730 11.751 1.9134 0.2236 0.2476 26934TIP3 H251702 4.687 10.635 11.849 -0.0943 1.8760 0.5887 26935TIP3 OH251703 11.114 9.344 10.576 0.2720 -0.6670 0.3573 26935TIP3 H151704 11.032 9.305 10.608 -0.4190 0.6551 0.2595 26935TIP3 H251705 11.098 9.357 10.482 0.5603 -0.2879 0.3613 26936TIP3 OH251706 5.423 7.791 12.352 -0.1480 -0.7766 0.0464 26936TIP3 H151707 5.392 7.703 12.374 -0.4184 -0.1334 2.5638 26936TIP3 H251708 5.515 7.779 12.331 0.1846 -1.5139 1.7732 26937TIP3 OH251709 1.363 4.128 4.555 0.1997 0.2729 -0.1674 26937TIP3 H151710 1.324 4.188 4.618 -0.3661 1.7241 -1.8140 26937TIP3 H251711 1.436 4.087 4.602 -0.8459 0.4927 1.7209 26938TIP3 OH251712 2.111 8.425 14.934 0.1000 0.0340 0.1950 26938TIP3 H151713 2.070 8.338 14.929 0.2656 0.0286 -1.7762 26938TIP3 H251714 2.111 8.446 15.027 0.4818 -2.2886 0.7901 26939TIP3 OH251715 0.102 3.142 2.906 -0.4680 -0.2362 -0.5216 26939TIP3 H151716 0.076 3.185 2.988 1.8933 1.2807 -0.4769 26939TIP3 H251717 0.158 3.070 2.933 0.1339 0.1296 -0.7804 26940TIP3 OH251718 1.026 5.217 0.453 -0.1922 0.0772 0.0890 26940TIP3 H151719 1.023 5.236 0.547 0.6451 -0.9806 0.3473 26940TIP3 H251720 0.947 5.166 0.437 -0.5246 0.5708 0.1419 26941TIP3 OH251721 4.102 8.579 12.898 0.0820 0.2946 0.0537 26941TIP3 H151722 4.150 8.556 12.819 -0.4812 0.3270 -0.3051 26941TIP3 H251723 4.158 8.642 12.943 1.6599 -1.6968 1.0432 26942TIP3 OH251724 2.266 4.911 11.289 0.6670 0.3920 -0.0818 26942TIP3 H151725 2.358 4.935 11.279 0.4211 1.3525 -0.0510 26942TIP3 H251726 2.217 4.990 11.269 -0.3099 -0.8379 -3.1641 26943TIP3 OH251727 0.291 1.343 10.848 -0.1429 0.1346 0.2622 26943TIP3 H151728 0.332 1.312 10.929 -0.8226 -0.2324 0.4748 26943TIP3 H251729 0.199 1.354 10.871 -0.0928 1.4626 -0.0591 26944TIP3 OH251730 7.576 10.320 12.536 -0.1091 0.1674 0.0336 26944TIP3 H151731 7.488 10.329 12.498 0.3785 1.9614 -0.7721 26944TIP3 H251732 7.623 10.263 12.475 0.3072 2.0703 -1.5240 26945TIP3 OH251733 1.232 9.495 11.187 0.4635 -0.4545 0.1350 26945TIP3 H151734 1.178 9.492 11.265 0.3364 0.8782 0.1149 26945TIP3 H251735 1.305 9.436 11.206 -0.0515 -0.8625 0.8755 26946TIP3 OH251736 3.823 3.966 10.845 -0.2249 -0.0049 -0.0791 26946TIP3 H151737 3.730 3.967 10.822 0.6206 2.7442 -4.6214 26946TIP3 H251738 3.829 4.020 10.924 -2.4613 -1.1766 1.0111 26947TIP3 OH251739 9.249 1.416 12.903 -0.2304 -0.1428 0.5317 26947TIP3 H151740 9.329 1.441 12.948 0.2183 1.9397 -1.2792 26947TIP3 H251741 9.265 1.434 12.811 -2.7204 0.1922 0.0796 26948TIP3 OH251742 8.831 9.681 2.553 -0.1218 -0.4215 0.1987 26948TIP3 H151743 8.925 9.669 2.549 0.0961 1.1501 -0.3596 26948TIP3 H251744 8.819 9.763 2.602 -1.1955 -0.6118 0.2958 26949TIP3 OH251745 11.195 7.857 6.249 -0.1404 -0.7487 -0.0312 26949TIP3 H151746 11.146 7.918 6.304 1.2063 0.0760 0.3022 26949TIP3 H251747 11.133 7.831 6.180 -0.8565 0.7343 0.0158 26950TIP3 OH251748 11.467 9.743 9.143 -0.1081 -0.7159 -0.6526 26950TIP3 H151749 11.391 9.800 9.155 -0.2671 -1.2890 1.2269 26950TIP3 H251750 11.431 9.655 9.138 0.3745 -0.9150 -0.6915 26951TIP3 OH251751 2.823 7.316 5.534 -0.2301 -0.3190 0.7183 26951TIP3 H151752 2.852 7.406 5.519 -0.1696 -0.5360 -0.6168 26951TIP3 H251753 2.812 7.309 5.629 -0.3597 1.1248 0.8222 26952TIP3 OH251754 1.361 9.519 3.484 -0.1618 -0.0741 0.1903 26952TIP3 H151755 1.316 9.586 3.536 -0.5262 -0.3677 0.2598 26952TIP3 H251756 1.352 9.439 3.536 -2.7043 -0.9498 -1.4238 26953TIP3 OH251757 2.669 1.864 0.164 -0.1313 -0.4457 0.3198 26953TIP3 H151758 2.668 1.913 0.083 -0.8423 -0.9018 0.0443 26953TIP3 H251759 2.616 1.915 0.225 -1.0759 -0.9756 -0.0397 26954TIP3 OH251760 6.255 10.980 14.568 0.0580 0.0201 -0.0505 26954TIP3 H151761 6.283 10.940 14.486 0.2506 1.7848 -0.8829 26954TIP3 H251762 6.189 11.045 14.543 0.5617 1.0284 1.0976 26955TIP3 OH251763 2.422 8.307 14.261 -0.5111 0.3428 0.0268 26955TIP3 H151764 2.410 8.259 14.343 -1.9947 1.2794 0.4145 26955TIP3 H251765 2.419 8.240 14.193 -2.4492 -0.1909 0.5601 26956TIP3 OH251766 5.458 7.087 11.039 -0.5121 -0.3935 -0.2378 26956TIP3 H151767 5.408 7.124 11.112 0.8583 -0.8879 0.9955 26956TIP3 H251768 5.445 6.992 11.046 -0.1173 -0.4648 -0.4377 26957TIP3 OH251769 1.640 9.708 14.288 0.2477 0.2743 0.3855 26957TIP3 H151770 1.689 9.644 14.340 0.7882 0.0159 -0.4308 26957TIP3 H251771 1.605 9.769 14.353 2.6108 1.1507 0.9653 26958TIP3 OH251772 5.642 3.398 1.101 0.5979 -0.0213 -0.3241 26958TIP3 H151773 5.584 3.474 1.096 0.3072 -0.3333 -2.5829 26958TIP3 H251774 5.728 3.435 1.123 0.1538 0.7593 0.1615 26959TIP3 OH251775 11.946 1.026 4.429 0.6814 0.9900 0.0194 26959TIP3 H151776 11.875 1.091 4.436 -0.0697 0.1296 0.5688 26959TIP3 H251777 11.928 0.963 4.499 0.6952 -0.4877 -1.2594 26960TIP3 OH251778 3.205 0.872 14.073 -0.3203 -0.8044 -0.3357 26960TIP3 H151779 3.170 0.834 14.154 -0.5929 1.4947 0.7313 26960TIP3 H251780 3.299 0.879 14.087 -0.4324 0.1112 0.0684 26961TIP3 OH251781 7.274 10.395 10.841 -0.0406 -0.3148 0.6115 26961TIP3 H151782 7.261 10.300 10.841 -1.3017 -0.1716 0.2165 26961TIP3 H251783 7.187 10.430 10.820 0.2010 0.9514 1.6236 26962TIP3 OH251784 4.544 4.007 15.225 0.0781 -0.5302 0.2152 26962TIP3 H151785 4.481 4.072 15.193 1.5166 0.3041 -1.1076 26962TIP3 H251786 4.629 4.052 15.221 0.6467 -1.1361 3.2535 26963TIP3 OH251787 8.894 11.439 0.717 -0.5999 0.3129 -0.2827 26963TIP3 H151788 8.878 11.524 0.676 -3.1785 -0.5939 -1.3535 26963TIP3 H251789 8.910 11.379 0.644 0.4916 -0.2827 0.4150 26964TIP3 OH251790 9.166 11.578 13.717 0.4226 -0.4520 -0.0290 26964TIP3 H151791 9.163 11.611 13.627 0.4896 0.7323 0.3784 26964TIP3 H251792 9.074 11.575 13.744 0.3048 -2.0008 -0.5297 26965TIP3 OH251793 3.982 3.732 2.457 0.0138 -0.3390 -0.5830 26965TIP3 H151794 4.012 3.778 2.378 -0.9845 -0.3999 -1.0104 26965TIP3 H251795 3.966 3.643 2.429 0.0117 -0.4567 -0.2156 26966TIP3 OH251796 3.261 9.041 1.030 0.4193 0.3506 0.2109 26966TIP3 H151797 3.341 9.013 1.075 -0.1399 -0.7249 0.5667 26966TIP3 H251798 3.291 9.068 0.943 1.1908 0.1075 0.3906 26967TIP3 OH251799 1.056 3.136 3.277 0.6971 0.4270 0.0478 26967TIP3 H151800 0.987 3.145 3.210 1.5961 -0.6854 -1.0824 26967TIP3 H251801 1.075 3.226 3.304 2.2778 1.2684 -3.3047 26968TIP3 OH251802 8.441 8.168 12.044 -0.2269 -0.6076 0.0399 26968TIP3 H151803 8.446 8.106 11.972 3.2737 -0.1589 -0.2949 26968TIP3 H251804 8.470 8.118 12.121 1.2630 0.1930 0.0364 26969TIP3 OH251805 4.110 5.736 13.319 -0.3591 -0.0527 -0.1546 26969TIP3 H151806 4.027 5.752 13.363 0.2406 -2.2271 2.0009 26969TIP3 H251807 4.168 5.804 13.353 -0.8426 0.5137 -0.4498 26970TIP3 OH251808 11.013 9.402 10.324 0.7067 -0.3885 0.0431 26970TIP3 H151809 10.986 9.426 10.236 -0.5513 0.5129 0.6433 26970TIP3 H251810 10.936 9.362 10.363 1.6121 -1.8894 0.3569 26971TIP3 OH251811 2.666 11.495 11.335 0.0350 -0.0198 0.5154 26971TIP3 H151812 2.613 11.553 11.281 0.5793 1.5110 1.5554 26971TIP3 H251813 2.665 11.411 11.289 -1.4280 0.5879 -0.6216 26972TIP3 OH251814 2.940 7.599 14.094 0.3590 0.2277 -0.1501 26972TIP3 H151815 2.949 7.558 14.181 -0.6960 -0.5610 -0.3869 26972TIP3 H251816 2.848 7.624 14.089 1.1138 3.4625 0.2932 26973TIP3 OH251817 9.695 10.168 12.458 0.2245 -0.0675 0.0997 26973TIP3 H151818 9.646 10.093 12.423 -1.1021 1.2540 -0.9742 26973TIP3 H251819 9.663 10.177 12.548 -1.5616 0.7779 -0.5883 26974TIP3 OH251820 5.800 10.730 10.664 -0.6630 0.3188 -0.5897 26974TIP3 H151821 5.854 10.668 10.615 0.2710 -1.6620 2.6228 26974TIP3 H251822 5.732 10.675 10.704 -0.1673 1.4029 1.9109 26975TIP3 OH251823 0.916 10.273 4.833 -0.1967 1.3527 0.5691 26975TIP3 H151824 0.891 10.269 4.741 1.4625 0.0515 0.1285 26975TIP3 H251825 0.839 10.242 4.880 0.2486 -2.1471 -0.6973 26976TIP3 OH251826 4.689 9.657 15.251 -0.2157 -0.0150 0.0782 26976TIP3 H151827 4.700 9.596 15.324 1.7534 -0.4142 -0.5045 26976TIP3 H251828 4.625 9.614 15.194 0.0648 -0.8589 0.3833 26977TIP3 OH251829 11.940 3.148 12.922 -0.1810 -0.5592 -0.3689 26977TIP3 H151830 11.872 3.091 12.887 -0.1877 0.1326 -1.5545 26977TIP3 H251831 12.019 3.124 12.874 -0.3129 0.7890 -1.3479 26978TIP3 OH251832 7.597 3.216 13.898 -0.3496 -0.4041 0.3272 26978TIP3 H151833 7.642 3.235 13.981 -0.1723 -0.0278 0.1471 26978TIP3 H251834 7.582 3.302 13.859 0.4141 -0.6254 -0.4725 26979TIP3 OH251835 1.630 6.901 13.042 0.1212 -0.0370 0.4783 26979TIP3 H151836 1.586 6.979 13.007 1.8887 -0.1008 -2.1325 26979TIP3 H251837 1.722 6.926 13.049 0.5548 -1.5776 0.6524 26980TIP3 OH251838 3.207 11.116 3.837 0.3580 -0.5086 -0.0271 26980TIP3 H151839 3.163 11.191 3.796 0.2732 -1.3631 -1.5882 26980TIP3 H251840 3.293 11.150 3.864 0.1278 0.2749 -0.2620 26981TIP3 OH251841 1.883 0.342 3.651 0.3555 0.0809 0.6721 26981TIP3 H151842 1.934 0.277 3.603 0.4022 0.8309 -0.3378 26981TIP3 H251843 1.792 0.319 3.633 0.3602 1.3803 -1.2901 26982TIP3 OH251844 2.039 11.531 3.451 -0.0558 0.3333 -0.3006 26982TIP3 H151845 2.089 11.555 3.529 -0.7227 0.1681 0.1802 26982TIP3 H251846 2.106 11.508 3.387 0.5277 1.3283 -0.0699 26983TIP3 OH251847 2.047 10.516 11.430 0.1247 0.0114 -0.6209 26983TIP3 H151848 2.025 10.426 11.452 -1.7834 0.6949 0.5790 26983TIP3 H251849 2.142 10.522 11.440 0.0353 -1.3205 1.5277 26984TIP3 OH251850 11.493 10.442 10.084 0.0569 -0.0215 0.2230 26984TIP3 H151851 11.490 10.518 10.142 1.2099 -0.0711 0.3744 26984TIP3 H251852 11.473 10.477 9.997 -0.0355 0.3422 0.3900 26985TIP3 OH251853 6.554 1.867 13.790 0.4570 -0.5368 0.1773 26985TIP3 H151854 6.562 1.886 13.697 -0.4500 0.0569 0.1957 26985TIP3 H251855 6.507 1.784 13.794 -0.4763 -0.0310 0.0891 26986TIP3 OH251856 11.481 6.491 10.139 0.1096 0.7964 -0.7431 26986TIP3 H151857 11.523 6.486 10.054 1.5468 -0.9251 0.0039 26986TIP3 H251858 11.539 6.545 10.192 -0.3615 1.1902 -0.6185 26987TIP3 OH251859 1.477 5.416 12.343 -0.4836 -0.1969 -0.7001 26987TIP3 H151860 1.430 5.454 12.269 -2.1407 -2.9250 -1.2020 26987TIP3 H251861 1.540 5.483 12.369 0.0964 0.9091 -4.4806 26988TIP3 OH251862 1.350 7.439 14.117 0.1731 0.2040 -0.1784 26988TIP3 H151863 1.379 7.514 14.065 -0.7699 0.2849 -0.6075 26988TIP3 H251864 1.404 7.366 14.086 0.0993 0.3993 -0.7914 26989TIP3 OH251865 8.428 9.629 14.997 0.1738 -0.2716 0.2968 26989TIP3 H151866 8.347 9.675 15.022 0.6376 1.6528 -1.5147 26989TIP3 H251867 8.420 9.617 14.903 1.4335 -1.2750 0.3033 26990TIP3 OH251868 9.684 7.571 2.148 -0.0284 -0.5300 0.5550 26990TIP3 H151869 9.699 7.665 2.140 0.4127 -0.5434 1.1578 26990TIP3 H251870 9.590 7.561 2.138 0.1974 -0.3737 -2.7257 26991TIP3 OH251871 0.552 0.171 13.270 -0.4883 -0.6407 0.1712 26991TIP3 H151872 0.459 0.165 13.247 0.0580 -1.7942 -1.9858 26991TIP3 H251873 0.598 0.158 13.187 1.6159 -0.2883 1.2244 26992TIP3 OH251874 3.592 0.114 13.970 -0.0581 0.2019 -0.2156 26992TIP3 H151875 3.643 0.188 14.002 0.8454 -0.1908 -0.7438 26992TIP3 H251876 3.601 0.048 14.039 1.1384 -0.3080 -0.8528 26993TIP3 OH251877 1.604 0.068 0.597 0.6995 0.4171 0.1043 26993TIP3 H151878 1.528 0.010 0.603 1.3071 -0.2498 1.9617 26993TIP3 H251879 1.663 0.024 0.535 0.2685 0.1386 -0.1126 26994TIP3 OH251880 9.830 2.543 9.435 -0.1498 0.0927 0.5353 26994TIP3 H151881 9.826 2.473 9.370 1.5355 0.4769 -0.0210 26994TIP3 H251882 9.804 2.622 9.388 -2.3617 -0.1378 1.2396 26995TIP3 OH251883 10.140 6.802 4.782 0.5696 -0.2240 0.1038 26995TIP3 H151884 10.228 6.765 4.772 0.3239 -0.6595 -0.5241 26995TIP3 H251885 10.088 6.759 4.714 -0.8732 -2.3254 2.3452 26996TIP3 OH251886 2.575 10.382 3.904 -0.2487 0.6531 0.5685 26996TIP3 H151887 2.630 10.339 3.838 -0.0665 0.7466 0.6611 26996TIP3 H251888 2.487 10.347 3.887 -0.1334 0.3755 0.5295 26997TIP3 OH251889 4.944 8.116 10.172 0.1671 0.2077 0.1010 26997TIP3 H151890 4.929 8.081 10.260 1.5754 0.5949 0.5340 26997TIP3 H251891 5.015 8.062 10.137 -0.7373 -0.2890 -1.0350 26998TIP3 OH251892 3.762 4.887 0.544 -0.0650 0.5491 0.8165 26998TIP3 H151893 3.713 4.966 0.520 -0.0770 0.4429 0.4853 26998TIP3 H251894 3.699 4.816 0.534 0.7374 0.1101 -1.8808 26999TIP3 OH251895 3.987 10.434 11.517 0.2122 -0.0445 -0.4455 26999TIP3 H151896 4.041 10.437 11.438 0.8082 -1.7638 -0.1537 26999TIP3 H251897 3.905 10.393 11.489 0.2426 -0.2197 -0.2832 27000TIP3 OH251898 10.978 6.775 10.280 -0.2193 -0.4171 0.4256 27000TIP3 H151899 10.993 6.814 10.194 -0.2565 -1.4399 -0.0556 27000TIP3 H251900 11.063 6.779 10.323 0.1088 -1.0912 -0.1581 27001TIP3 OH251901 5.547 3.179 0.317 0.5252 0.4622 -0.9237 27001TIP3 H151902 5.600 3.101 0.304 -0.7164 -0.5305 -0.2045 27001TIP3 H251903 5.499 3.190 0.235 0.3831 0.2130 -0.8756 27002TIP3 OH251904 4.338 1.748 9.875 -0.2265 0.6368 -0.6292 27002TIP3 H151905 4.251 1.789 9.877 -1.4327 -1.7604 0.4738 27002TIP3 H251906 4.341 1.704 9.790 -0.4975 -0.0166 -0.3097 27003TIP3 OH251907 10.742 2.427 4.057 0.0871 -1.1341 0.3728 27003TIP3 H151908 10.805 2.496 4.036 -0.7095 -0.7123 -0.7740 27003TIP3 H251909 10.721 2.441 4.149 -0.5501 0.6087 0.0085 27004TIP3 OH251910 9.408 6.391 4.091 -0.0621 0.2291 -0.5597 27004TIP3 H151911 9.333 6.333 4.079 0.5561 -0.6837 -0.0824 27004TIP3 H251912 9.428 6.424 4.003 0.3901 -1.3051 -1.0587 27005TIP3 OH251913 4.858 0.358 11.746 -0.5591 0.2205 -0.4877 27005TIP3 H151914 4.844 0.376 11.839 2.0558 0.6119 -0.0835 27005TIP3 H251915 4.935 0.301 11.744 0.1792 1.1883 -2.4583 27006TIP3 OH251916 1.987 0.214 4.423 -0.1675 -0.2040 -0.7393 27006TIP3 H151917 1.937 0.243 4.347 1.2215 -4.1180 -3.4863 27006TIP3 H251918 2.075 0.249 4.408 -0.0282 -0.5106 -0.6432 27007TIP3 OH251919 11.424 3.534 11.163 0.3240 -0.3168 -0.2030 27007TIP3 H151920 11.341 3.497 11.133 0.4635 -1.2221 0.4960 27007TIP3 H251921 11.488 3.464 11.149 0.6921 -0.1633 0.6390 27008TIP3 OH251922 6.116 4.312 0.576 -0.1047 -0.4269 0.1604 27008TIP3 H151923 6.115 4.315 0.480 -1.9232 0.7830 0.1676 27008TIP3 H251924 6.040 4.363 0.602 0.1423 -1.0516 2.2668 27009TIP3 OH251925 11.432 7.547 2.167 0.1692 -0.3449 -0.5289 27009TIP3 H151926 11.514 7.552 2.215 -0.0307 1.2353 -0.3159 27009TIP3 H251927 11.443 7.606 2.093 -0.6539 -0.3707 -0.6861 27010TIP3 OH251928 1.062 7.269 13.002 -0.0754 -0.7927 -0.0404 27010TIP3 H151929 1.025 7.223 13.077 -2.7722 0.2739 -0.5933 27010TIP3 H251930 1.108 7.201 12.952 0.1414 -1.8760 1.5519 27011TIP3 OH251931 5.836 5.728 3.931 -0.1261 0.1278 -0.3094 27011TIP3 H151932 5.875 5.707 3.847 1.5351 -2.0453 0.9131 27011TIP3 H251933 5.746 5.696 3.924 0.3267 -1.0885 -0.9036 27012TIP3 OH251934 7.275 2.840 11.470 -0.2851 0.2788 0.5597 27012TIP3 H151935 7.369 2.851 11.458 -0.2978 1.1067 1.1157 27012TIP3 H251936 7.249 2.778 11.402 0.8660 -0.9879 1.2267 27013TIP3 OH251937 5.439 10.611 4.128 -0.0081 -0.6449 -0.2558 27013TIP3 H151938 5.387 10.610 4.208 -1.7486 0.3393 -1.3264 27013TIP3 H251939 5.473 10.701 4.123 -3.4860 0.7167 -2.7301 27014TIP3 OH251940 10.335 5.182 0.464 -0.7699 -0.3891 -0.2268 27014TIP3 H151941 10.277 5.188 0.540 -2.6100 0.4465 -1.6146 27014TIP3 H251942 10.286 5.223 0.393 1.8594 1.0658 -1.3543 27015TIP3 OH251943 5.781 7.993 15.359 0.1170 0.4490 0.7726 27015TIP3 H151944 5.862 7.944 15.375 0.5652 1.1898 0.8406 27015TIP3 H251945 5.767 8.044 15.439 0.4957 1.5615 0.1587 27016TIP3 OH251946 0.313 10.002 12.378 0.4066 0.4010 0.3301 27016TIP3 H151947 0.352 10.012 12.465 -3.3357 -2.5806 2.6493 27016TIP3 H251948 0.241 10.065 12.377 -0.3391 -0.4400 -0.0723 27017TIP3 OH251949 12.002 3.090 3.592 -0.7729 0.2617 0.4425 27017TIP3 H151950 12.024 3.173 3.548 -1.3880 0.9453 1.3737 27017TIP3 H251951 11.913 3.104 3.626 -0.7290 -0.6364 0.9541 27018TIP3 OH251952 5.059 2.219 14.693 -0.1167 0.2139 -0.1586 27018TIP3 H151953 4.990 2.281 14.715 -1.8783 -0.9190 -2.1438 27018TIP3 H251954 5.100 2.254 14.614 0.9058 0.3369 0.4071 27019TIP3 OH251955 2.424 3.775 10.527 -0.0992 0.2566 -0.3481 27019TIP3 H151956 2.435 3.846 10.464 3.0077 -0.6558 -0.9589 27019TIP3 H251957 2.423 3.819 10.613 -0.1713 1.1627 -0.8041 27020TIP3 OH251958 6.662 10.522 12.664 -0.0612 -0.2071 -0.4668 27020TIP3 H151959 6.673 10.480 12.750 -1.3819 -1.3508 -0.8250 27020TIP3 H251960 6.711 10.604 12.671 1.2945 -1.0612 0.8059 27021TIP3 OH251961 9.834 8.558 2.001 0.4618 -0.9897 -0.1070 27021TIP3 H151962 9.800 8.590 2.084 -0.4523 -0.0062 -0.8346 27021TIP3 H251963 9.780 8.481 1.982 0.0477 -0.6708 -0.2337 27022TIP3 OH251964 2.593 8.640 4.244 0.1047 -0.6507 -0.6387 27022TIP3 H151965 2.583 8.669 4.153 -0.3658 1.2584 -0.0097 27022TIP3 H251966 2.505 8.649 4.282 -0.3272 -3.7882 -0.5714 27023TIP3 OH251967 1.190 6.856 5.072 0.1757 -0.1988 0.0031 27023TIP3 H151968 1.193 6.949 5.093 -0.7135 -0.5416 1.8186 27023TIP3 H251969 1.109 6.824 5.112 -0.3363 -1.4766 -1.8952 27024TIP3 OH251970 8.501 10.521 10.985 -0.7653 -0.2531 -0.4481 27024TIP3 H151971 8.594 10.516 10.967 -1.1460 -2.4643 -2.2281 27024TIP3 H251972 8.482 10.615 10.986 1.3749 0.2197 -0.5824 27025TIP3 OH251973 7.231 0.838 11.339 0.0302 -0.5985 -0.1631 27025TIP3 H151974 7.246 0.875 11.252 -1.2334 1.4105 0.3848 27025TIP3 H251975 7.194 0.751 11.323 -0.2341 -0.2392 -1.6449 27026TIP3 OH251976 11.937 0.640 11.028 -0.0443 -0.5060 -0.6219 27026TIP3 H151977 11.920 0.694 10.951 -0.0209 1.8995 0.9528 27026TIP3 H251978 11.906 0.553 11.004 1.0423 -0.1641 -3.7375 27027TIP3 OH251979 4.375 6.109 15.043 -0.1855 -0.0545 0.1767 27027TIP3 H151980 4.399 6.177 14.980 -0.6844 0.5664 0.6483 27027TIP3 H251981 4.457 6.062 15.058 -0.1225 -0.4182 -1.1562 27028TIP3 OH251982 10.622 8.203 11.720 0.1009 0.8733 0.2103 27028TIP3 H151983 10.645 8.205 11.812 2.8868 -1.0510 -0.3196 27028TIP3 H251984 10.625 8.295 11.692 0.8302 1.3296 1.6911 27029TIP3 OH251985 9.346 2.377 0.506 -0.4915 0.4205 -0.2533 27029TIP3 H151986 9.340 2.302 0.566 -0.4174 0.5988 -0.0229 27029TIP3 H251987 9.439 2.388 0.490 -0.5924 -0.8490 -1.9513 27030TIP3 OH251988 7.247 5.508 1.587 -0.7251 0.2563 -0.0451 27030TIP3 H151989 7.159 5.507 1.623 -1.6407 -1.6021 -2.1182 27030TIP3 H251990 7.304 5.503 1.664 -2.5722 -4.0169 1.3457 27031TIP3 OH251991 5.045 10.414 0.459 0.0135 -0.2369 0.3408 27031TIP3 H151992 5.102 10.387 0.531 0.2389 1.1242 0.7047 27031TIP3 H251993 5.101 10.413 0.381 -0.1933 -1.5669 0.1853 27032TIP3 OH251994 6.208 2.990 11.572 0.0097 -0.0727 0.4236 27032TIP3 H151995 6.148 3.061 11.594 -0.8505 -1.0469 1.3423 27032TIP3 H251996 6.221 2.944 11.655 -0.5621 -1.8014 -0.4106 27033TIP3 OH251997 10.839 0.297 9.922 -0.0580 0.0290 -0.8304 27033TIP3 H151998 10.833 0.250 9.839 1.1149 -1.4775 -0.0873 27033TIP3 H251999 10.897 0.371 9.903 0.8073 -0.7268 -1.1628 27034TIP3 OH252000 9.529 4.341 5.180 0.7055 0.4262 -0.2385 27034TIP3 H152001 9.511 4.365 5.271 -2.0774 -0.9025 -0.3167 27034TIP3 H252002 9.546 4.246 5.183 0.9516 0.4366 -1.0729 27035TIP3 OH252003 3.915 8.789 14.206 -0.1655 1.0488 0.1436 27035TIP3 H152004 4.010 8.785 14.193 0.0612 -2.1147 1.7180 27035TIP3 H252005 3.903 8.778 14.300 -2.1067 1.1145 -0.0511 27036TIP3 OH252006 4.473 9.771 4.312 0.4277 -0.5369 -0.6330 27036TIP3 H152007 4.421 9.700 4.275 -1.7313 0.4073 0.4067 27036TIP3 H252008 4.487 9.745 4.403 0.7566 -0.2331 -0.5950 27037TIP3 OH252009 0.477 10.651 11.357 -0.0829 0.1316 0.5857 27037TIP3 H152010 0.527 10.726 11.326 1.4534 -0.8556 0.5312 27037TIP3 H252011 0.432 10.682 11.435 -0.1554 1.3206 0.0889 27038TIP3 OH252012 4.396 5.392 2.352 -0.6233 -0.5234 0.1688 27038TIP3 H152013 4.372 5.423 2.265 -1.2854 -0.2011 0.4568 27038TIP3 H252014 4.488 5.417 2.362 -0.0956 -1.8621 -0.9974 27039TIP3 OH252015 5.724 10.495 11.025 -0.0345 0.4467 -0.5407 27039TIP3 H152016 5.805 10.539 10.998 0.1265 1.1987 1.0432 27039TIP3 H252017 5.750 10.405 11.043 0.8144 1.0254 1.3787 27040TIP3 OH252018 9.808 3.627 13.048 -0.1993 0.1641 0.1103 27040TIP3 H152019 9.859 3.561 13.095 -2.8589 -1.4974 0.9113 27040TIP3 H252020 9.815 3.601 12.956 0.6205 0.1672 0.1601 27041TIP3 OH252021 2.600 5.706 14.245 0.3513 0.1627 0.4896 27041TIP3 H152022 2.597 5.716 14.150 -0.9557 1.2350 0.6198 27041TIP3 H252023 2.600 5.611 14.259 1.8251 -0.0365 -0.5797 27042TIP3 OH252024 9.692 8.724 13.209 0.4180 -0.6287 0.3714 27042TIP3 H152025 9.629 8.759 13.146 -1.2883 -1.2259 1.6637 27042TIP3 H252026 9.727 8.801 13.254 -1.3863 -0.3645 1.4270 27043TIP3 OH252027 8.655 9.723 4.907 0.3102 0.2913 0.5328 27043TIP3 H152028 8.676 9.652 4.968 -2.4782 -0.1683 1.0577 27043TIP3 H252029 8.678 9.803 4.955 0.8948 -0.1430 1.0012 27044TIP3 OH252030 10.803 5.665 0.604 0.9496 0.1845 0.6837 27044TIP3 H152031 10.894 5.685 0.584 0.5352 0.2647 -1.3875 27044TIP3 H252032 10.779 5.597 0.541 -0.3113 -0.1393 1.4699 27045TIP3 OH252033 0.020 10.497 1.765 0.3357 -0.1168 0.1822 27045TIP3 H152034 0.098 10.530 1.720 0.4271 -1.8064 -1.0267 27045TIP3 H252035 12.109 10.572 1.813 0.9297 1.4791 -1.7661 27046TIP3 OH252036 7.361 0.327 13.534 0.2354 -0.2260 0.4670 27046TIP3 H152037 7.287 0.323 13.594 -0.2115 -1.0147 -0.1271 27046TIP3 H252038 7.327 0.371 13.457 0.4254 -0.4627 0.2475 27047TIP3 OH252039 7.356 7.348 11.738 0.2053 0.1877 0.4359 27047TIP3 H152040 7.339 7.440 11.716 0.5100 0.2690 0.5414 27047TIP3 H252041 7.311 7.298 11.670 1.8634 0.4472 -0.8957 27048TIP3 OH252042 1.262 3.136 0.895 -0.0812 0.1119 -0.1145 27048TIP3 H152043 1.263 3.040 0.901 -0.2534 0.1539 0.5786 27048TIP3 H252044 1.178 3.162 0.932 0.0632 0.5513 -0.0887 27049TIP3 OH252045 2.133 8.688 14.852 0.1060 0.1451 0.5621 27049TIP3 H152046 2.053 8.692 14.799 -0.7740 -1.3022 1.7239 27049TIP3 H252047 2.150 8.594 14.863 2.2393 0.3965 -0.0042 27050TIP3 OH252048 6.601 2.158 0.609 -0.5959 -0.3496 0.8306 27050TIP3 H152049 6.511 2.175 0.636 -1.2702 -2.1624 -0.0660 27050TIP3 H252050 6.598 2.069 0.574 1.7157 -0.7319 1.4762 27051TIP3 OH252051 0.235 4.925 5.070 -0.3989 -0.2040 -0.2993 27051TIP3 H152052 0.306 4.862 5.080 -0.2106 0.1885 0.9965 27051TIP3 H252053 0.230 4.941 4.975 -0.3715 -2.0363 -0.6429 27052TIP3 OH252054 8.917 3.248 0.431 0.3911 0.2499 0.0414 27052TIP3 H152055 8.851 3.203 0.483 0.3127 0.0166 -0.2573 27052TIP3 H252056 8.960 3.178 0.382 0.4029 0.4795 -0.2764 27053TIP3 OH252057 1.516 6.665 4.593 0.3615 -0.5768 -0.2024 27053TIP3 H152058 1.599 6.711 4.610 0.4479 -0.2685 -1.3950 27053TIP3 H252059 1.542 6.587 4.545 0.1271 -1.4791 1.0993 27054TIP3 OH252060 1.663 5.864 0.033 0.1659 0.3065 0.5402 27054TIP3 H152061 1.680 5.942 15.440 -0.2247 1.2629 1.7362 27054TIP3 H252062 1.640 5.796 15.432 -0.5881 1.4521 -0.4897 27055TIP3 OH252063 0.422 10.734 1.025 -0.6683 0.1110 0.5861 27055TIP3 H152064 0.459 10.802 1.080 -0.0255 -0.1472 0.4808 27055TIP3 H252065 0.408 10.660 1.084 -2.3789 0.6576 0.9398 27056TIP3 OH252066 3.360 11.985 3.845 -0.0787 -0.0892 0.3171 27056TIP3 H152067 3.265 11.990 3.851 -0.2206 -0.9163 -0.8963 27056TIP3 H252068 3.387 12.073 3.818 -0.3178 0.6154 2.2093 27057TIP3 OH252069 10.029 8.169 3.261 0.5188 -0.8498 0.2674 27057TIP3 H152070 9.970 8.211 3.199 0.6548 -2.0639 -0.7389 27057TIP3 H252071 10.101 8.231 3.272 0.6545 -0.7404 -1.0670 27058TIP3 OH252072 10.438 6.941 2.496 0.4908 0.0974 -0.6185 27058TIP3 H152073 10.413 7.033 2.485 -0.9481 -0.2661 -0.6340 27058TIP3 H252074 10.470 6.915 2.410 0.6071 0.5080 -0.7029 27059TIP3 OH252075 7.720 6.974 13.543 0.0828 -0.0172 0.0750 27059TIP3 H152076 7.722 6.967 13.638 -1.0940 1.0144 0.1915 27059TIP3 H252077 7.627 6.979 13.520 0.3723 1.8307 -0.9411 27060TIP3 OH252078 10.306 2.268 14.695 0.0041 0.3280 0.2474 27060TIP3 H152079 10.356 2.208 14.750 -0.4908 0.5010 0.8890 27060TIP3 H252080 10.215 2.255 14.721 -0.0880 1.5585 0.6012 27061TIP3 OH252081 4.740 2.105 2.838 0.0223 -0.3348 0.0828 27061TIP3 H152082 4.693 2.184 2.865 -0.8142 -0.4878 -0.8630 27061TIP3 H252083 4.690 2.033 2.875 1.0400 -0.4396 1.3332 27062TIP3 OH252084 11.613 4.840 2.377 0.0964 0.3455 0.0401 27062TIP3 H152085 11.607 4.935 2.384 0.7876 0.5450 -1.6288 27062TIP3 H252086 11.523 4.810 2.384 0.0645 0.7576 3.9658 27063TIP3 OH252087 0.987 3.443 3.124 -0.2766 0.5042 0.2526 27063TIP3 H152088 1.007 3.385 3.051 -0.6117 0.3732 0.2664 27063TIP3 H252089 0.894 3.464 3.114 -0.3017 0.5569 0.5902 27064TIP3 OH252090 10.173 4.619 1.932 0.8124 0.5510 -0.0817 27064TIP3 H152091 10.144 4.561 2.003 -1.0369 1.6035 0.0873 27064TIP3 H252092 10.220 4.561 1.871 -2.2885 -1.5184 -0.7367 27065TIP3 OH252093 1.121 5.769 2.530 0.0485 -0.1087 -0.3735 27065TIP3 H152094 1.145 5.752 2.439 -0.3950 2.3053 -1.0023 27065TIP3 H252095 1.075 5.852 2.528 0.3272 0.1864 2.1218 27066TIP3 OH252096 5.090 1.750 13.973 0.0872 0.3056 -0.2640 27066TIP3 H152097 5.094 1.792 13.887 2.0022 -0.0272 -0.3843 27066TIP3 H252098 5.181 1.728 13.993 -0.3919 -0.1351 1.6090 27067TIP3 OH252099 3.930 11.032 2.834 0.1493 -0.1730 0.2827 27067TIP3 H152100 3.857 10.988 2.877 0.9665 -3.0945 -1.0683 27067TIP3 H252101 3.996 11.043 2.902 -0.0586 -1.1330 0.6464 27068TIP3 OH252102 4.403 1.636 5.015 -0.8781 -0.1715 0.2256 27068TIP3 H152103 4.378 1.655 5.106 0.1127 2.9518 -0.0192 27068TIP3 H252104 4.496 1.617 5.019 -1.0270 -1.0178 -0.0642 27069TIP3 OH252105 6.598 6.646 13.725 0.4357 0.2899 0.7855 27069TIP3 H152106 6.637 6.573 13.772 0.0562 -0.6338 -0.3002 27069TIP3 H252107 6.672 6.703 13.703 0.5837 0.9486 2.7794 27070TIP3 OH252108 0.180 5.960 10.904 0.1366 0.1134 -0.8002 27070TIP3 H152109 0.201 6.013 10.827 -0.0172 1.0138 -0.2435 27070TIP3 H252110 0.158 6.024 10.972 0.1184 -0.6656 -0.0470 27071TIP3 OH252111 5.961 4.700 4.034 -0.2929 0.1915 -0.0187 27071TIP3 H152112 5.973 4.733 3.945 -1.9509 0.9565 0.0131 27071TIP3 H252113 6.046 4.715 4.077 0.3660 0.2724 -1.3049 27072TIP3 OH252114 9.942 5.309 5.256 -0.2332 0.1792 0.4650 27072TIP3 H152115 9.891 5.236 5.290 1.8240 -0.9783 1.2393 27072TIP3 H252116 9.957 5.287 5.164 -2.2363 1.2274 -0.1647 27073TIP3 OH252117 8.370 0.210 2.456 0.0963 -0.3095 0.2311 27073TIP3 H152118 8.301 0.277 2.452 0.2732 -0.1855 -0.8226 27073TIP3 H252119 8.445 0.250 2.413 -0.4196 -1.8990 -2.3591 27074TIP3 OH252120 5.471 7.962 12.746 0.0555 0.1999 0.2476 27074TIP3 H152121 5.516 7.910 12.679 0.2096 -0.4022 0.8036 27074TIP3 H252122 5.442 8.041 12.700 -5.0819 -2.5902 -2.2266 27075TIP3 OH252123 10.919 8.757 12.267 -0.0262 0.5630 -0.2590 27075TIP3 H152124 10.863 8.680 12.274 -1.2655 1.4874 0.4489 27075TIP3 H252125 10.929 8.789 12.357 -0.5712 1.9198 -0.6469 27076TIP3 OH252126 2.523 10.187 14.269 -0.8755 -0.4487 -0.1433 27076TIP3 H152127 2.585 10.252 14.301 -1.7640 0.2587 0.1987 27076TIP3 H252128 2.464 10.171 14.343 -1.3134 -0.8453 -0.5676 27077TIP3 OH252129 0.482 2.643 5.805 -0.3978 -0.6966 0.2842 27077TIP3 H152130 0.571 2.607 5.804 0.0863 0.4633 -0.1109 27077TIP3 H252131 0.425 2.567 5.788 0.5860 -1.2428 -0.6551 27078TIP3 OH252132 8.845 5.147 2.664 0.1290 0.1633 -0.4814 27078TIP3 H152133 8.856 5.070 2.719 1.2675 0.9286 0.4131 27078TIP3 H252134 8.851 5.221 2.724 2.1573 1.0668 -1.6717 27079TIP3 OH252135 4.531 2.246 4.664 0.1753 -0.3063 0.1585 27079TIP3 H152136 4.570 2.160 4.654 -1.4611 -1.1428 0.5901 27079TIP3 H252137 4.535 2.264 4.758 1.0963 0.4064 0.0020 27080TIP3 OH252138 7.291 8.307 11.194 -0.4538 0.0651 -0.3099 27080TIP3 H152139 7.244 8.243 11.248 0.2976 0.8161 1.3384 27080TIP3 H252140 7.244 8.389 11.207 -0.6237 0.1419 -1.3276 27081TIP3 OH252141 4.155 10.884 1.729 0.4438 -0.2657 0.6551 27081TIP3 H152142 4.092 10.917 1.665 -0.1915 -0.2931 1.2575 27081TIP3 H252143 4.145 10.789 1.725 0.2617 -0.2571 0.9452 27082TIP3 OH252144 2.356 2.800 10.671 0.4998 -0.1126 -0.2492 27082TIP3 H152145 2.315 2.715 10.682 -0.4160 0.1613 -1.3095 27082TIP3 H252146 2.449 2.781 10.660 0.3518 -0.9349 -0.1154 27083TIP3 OH252147 2.317 9.654 4.537 0.6709 0.2425 0.0372 27083TIP3 H152148 2.386 9.716 4.560 0.8023 0.3553 -0.6514 27083TIP3 H252149 2.269 9.696 4.466 -0.3389 0.3211 0.7410 27084TIP3 OH252150 4.946 7.010 10.134 1.2318 -0.0875 -0.0269 27084TIP3 H152151 4.982 6.935 10.086 -0.7253 -0.5286 -0.9006 27084TIP3 H252152 4.888 6.971 10.199 -0.0797 0.6429 -0.7243 27085TIP3 OH252153 5.192 10.879 15.238 0.3952 0.1649 0.2592 27085TIP3 H152154 5.129 10.857 15.307 1.6952 1.1531 1.8095 27085TIP3 H252155 5.216 10.794 15.200 -1.1492 -0.3035 0.2433 27086TIP3 OH252156 9.668 10.111 15.097 0.5508 -0.0528 0.5971 27086TIP3 H152157 9.722 10.190 15.091 0.7363 -0.2670 -1.2209 27086TIP3 H252158 9.685 10.065 15.015 0.8138 -2.2423 1.8064 27087TIP3 OH252159 0.772 9.887 5.720 -0.2510 0.4577 0.0509 27087TIP3 H152160 0.796 9.919 5.807 -0.7308 1.7838 -0.2709 27087TIP3 H252161 0.724 9.806 5.737 -1.3784 1.2976 1.1357 27088TIP3 OH252162 0.318 3.074 2.423 0.8544 -0.0104 -0.2294 27088TIP3 H152163 0.371 3.007 2.465 0.3622 -0.2049 0.0880 27088TIP3 H252164 0.324 3.149 2.482 0.3405 -0.2109 0.0786 27089TIP3 OH252165 4.034 2.340 15.370 0.0659 0.0496 -0.6253 27089TIP3 H152166 4.063 2.317 15.282 0.6265 0.8719 -0.6692 27089TIP3 H252167 4.001 2.258 15.406 0.6573 -0.4963 -1.2796 27090TIP3 OH252168 0.804 11.659 0.022 -0.6986 -0.0495 -0.3055 27090TIP3 H152169 0.775 11.593 0.085 1.2435 0.7503 1.5529 27090TIP3 H252170 0.756 11.738 0.046 0.0676 0.2648 0.2382 27091TIP3 OH252171 8.996 8.641 15.026 0.6827 -0.4340 0.1470 27091TIP3 H152172 8.902 8.655 15.014 0.8021 0.2846 -0.0153 27091TIP3 H252173 9.014 8.671 15.115 0.4990 -2.0204 0.7457 27092TIP3 OH252174 1.988 5.928 5.579 0.3663 1.1685 0.0433 27092TIP3 H152175 1.953 5.951 5.664 -0.3100 -0.0166 0.1017 27092TIP3 H252176 1.945 5.988 5.518 -1.4369 0.0548 0.1747 27093TIP3 OH252177 0.330 1.624 0.430 0.1346 -0.0264 -0.3468 27093TIP3 H152178 0.410 1.600 0.383 0.0800 0.3423 -0.6366 27093TIP3 H252179 0.309 1.547 0.482 -1.2408 -1.4798 -2.8484 27094TIP3 OH252180 3.365 9.782 6.580 -0.1557 0.2846 0.2889 27094TIP3 H152181 3.338 9.869 6.610 -3.6939 0.0876 -1.6724 27094TIP3 H252182 3.320 9.722 6.640 -0.3462 -0.1254 -0.2552 27095TIP3 OH252183 0.590 8.173 10.712 -0.6662 -0.2921 -0.3043 27095TIP3 H152184 0.550 8.124 10.784 -0.5173 -1.2188 -0.8478 27095TIP3 H252185 0.626 8.251 10.754 -0.4433 -0.8967 0.6598 27096TIP3 OH252186 10.722 6.682 1.540 -0.6612 -0.7694 0.0940 27096TIP3 H152187 10.745 6.590 1.522 -0.7782 -0.7286 -0.2755 27096TIP3 H252188 10.770 6.703 1.620 0.1982 -0.8318 -0.3921 27097TIP3 OH252189 2.349 6.649 0.059 -0.0490 -0.0633 -0.5694 27097TIP3 H152190 2.378 6.568 0.017 -0.2480 -0.5321 0.1902 27097TIP3 H252191 2.387 6.645 0.147 -1.3532 -0.0815 0.0117 27098TIP3 OH252192 7.822 10.877 1.982 -0.8573 0.0111 0.4268 27098TIP3 H152193 7.860 10.903 2.066 -0.1382 -0.5834 0.3006 27098TIP3 H252194 7.893 10.893 1.918 -0.0558 -2.9125 0.4395 27099TIP3 OH252195 7.971 4.091 3.221 -0.0705 0.8321 0.0097 27099TIP3 H152196 7.983 4.013 3.274 0.4470 1.7175 1.2518 27099TIP3 H252197 7.989 4.164 3.281 0.4330 1.8744 -1.3545 27100TIP3 OH252198 9.622 10.023 1.854 0.0894 -0.3862 -0.3064 27100TIP3 H152199 9.635 9.962 1.782 -1.7220 -0.3175 -0.7399 27100TIP3 H252200 9.590 9.968 1.926 1.0256 -0.3185 0.1821 27101TIP3 OH252201 4.798 7.090 2.316 0.2080 -0.6327 0.4792 27101TIP3 H152202 4.749 7.024 2.365 -1.7595 0.5214 0.2096 27101TIP3 H252203 4.785 7.171 2.367 -0.6729 0.2959 -1.1348 27102TIP3 OH252204 0.295 10.313 13.831 -0.4502 0.3620 0.2287 27102TIP3 H152205 0.328 10.318 13.741 0.3197 1.0337 0.5311 27102TIP3 H252206 0.215 10.366 13.831 0.0469 1.1368 0.1341 27103TIP3 OH252207 0.645 11.774 2.245 0.0502 -0.1026 0.4984 27103TIP3 H152208 0.585 11.789 2.171 0.9012 -2.2514 -0.7160 27103TIP3 H252209 0.606 11.701 2.293 0.9783 -0.6332 0.4704 27104TIP3 OH252210 3.691 6.444 14.873 0.2155 0.4470 0.0158 27104TIP3 H152211 3.633 6.431 14.948 -0.4264 1.7352 -0.2276 27104TIP3 H252212 3.755 6.373 14.880 0.2093 0.5542 1.8259 27105TIP3 OH252213 11.790 10.189 14.171 0.2712 -0.0887 0.2991 27105TIP3 H152214 11.778 10.220 14.261 1.1316 1.0929 0.0384 27105TIP3 H252215 11.843 10.110 14.179 -0.7762 -0.7498 0.9024 27106TIP3 OH252216 2.218 11.850 12.236 -0.2263 -0.3378 0.1105 27106TIP3 H152217 2.177 11.833 12.151 1.2629 -2.4966 -0.2492 27106TIP3 H252218 2.168 11.797 12.298 0.3866 -0.9514 0.0937 27107TIP3 OH252219 9.778 10.093 3.594 -0.4290 -0.5051 0.8814 27107TIP3 H152220 9.711 10.033 3.562 1.3475 -2.1486 0.0018 27107TIP3 H252221 9.860 10.043 3.588 1.1408 1.9392 0.2772 27108TIP3 OH252222 4.936 8.421 15.018 -0.3728 -0.6472 0.0016 27108TIP3 H152223 4.896 8.504 14.991 -0.9497 -0.8067 0.3459 27108TIP3 H252224 4.996 8.399 14.947 1.5768 1.2444 0.9669 27109TIP3 OH252225 6.766 9.162 10.602 -0.1455 0.3346 0.3352 27109TIP3 H152226 6.859 9.182 10.600 0.1221 -0.8586 0.1902 27109TIP3 H252227 6.734 9.204 10.682 0.8843 -0.7772 1.3688 27110TIP3 OH252228 8.994 2.408 3.283 -0.0227 -0.2365 -0.4223 27110TIP3 H152229 9.015 2.399 3.376 0.8310 -1.2260 -0.6955 27110TIP3 H252230 9.050 2.344 3.239 1.2343 1.7025 -1.8449 27111TIP3 OH252231 12.107 3.331 10.108 -0.3310 -0.2290 0.0016 27111TIP3 H152232 0.057 3.366 10.158 -0.6816 -0.8205 0.9687 27111TIP3 H252233 12.049 3.294 10.175 -1.1107 -0.4910 -0.8105 27112TIP3 OH252234 10.213 5.222 0.697 -0.0654 0.4488 -0.2542 27112TIP3 H152235 10.283 5.173 0.739 -0.1520 -0.1233 -0.7686 27112TIP3 H252236 10.230 5.313 0.721 0.2958 0.2088 0.4146 27113TIP3 OH252237 1.072 11.901 4.868 0.2366 -0.5504 -0.2200 27113TIP3 H152238 1.121 11.879 4.947 -0.4741 -0.8688 0.1485 27113TIP3 H252239 0.993 11.846 4.873 0.1170 -0.4682 -1.0782 27114TIP3 OH252240 9.948 12.123 14.240 -0.1553 -0.7085 -0.7110 27114TIP3 H152241 9.977 0.027 14.154 0.1824 1.2648 -0.0009 27114TIP3 H252242 9.900 12.041 14.224 -2.4021 0.9350 -3.1171 27115TIP3 OH252243 4.080 2.439 1.966 0.2978 0.5442 0.0573 27115TIP3 H152244 4.049 2.451 2.056 -1.0717 0.6144 -0.3999 27115TIP3 H252245 4.164 2.485 1.964 -0.0280 1.2405 1.0854 27116TIP3 OH252246 4.735 3.110 9.944 -0.0297 0.6277 -0.0844 27116TIP3 H152247 4.799 3.181 9.935 1.0674 -0.1695 1.0980 27116TIP3 H252248 4.787 3.033 9.965 -1.3653 -0.1013 0.7136 27117TIP3 OH252249 4.944 0.227 11.317 -0.0030 0.4425 0.2578 27117TIP3 H152250 4.915 0.299 11.261 1.5293 0.9639 0.0659 27117TIP3 H252251 5.039 0.241 11.325 0.4582 -1.9255 -0.3384 27118TIP3 OH252252 9.633 11.463 0.136 -0.0654 0.3534 -0.2144 27118TIP3 H152253 9.613 11.373 0.164 -0.6643 0.5385 -0.0458 27118TIP3 H252254 9.694 11.451 0.063 -0.0870 -0.1914 -0.1522 27119TIP3 OH252255 6.478 10.731 3.892 -0.4553 0.2682 1.0137 27119TIP3 H152256 6.406 10.748 3.831 1.1638 -0.8387 -1.3436 27119TIP3 H252257 6.471 10.637 3.912 1.3602 -0.3117 -0.7752 27120TIP3 OH252258 7.907 0.548 13.443 -0.0078 -0.9771 0.7843 27120TIP3 H152259 7.860 0.475 13.403 -1.6088 -0.4364 1.5679 27120TIP3 H252260 7.866 0.626 13.406 1.0513 -0.4590 0.6585 27121TIP3 OH252261 0.338 1.131 5.643 -0.4645 -0.4131 -0.0271 27121TIP3 H152262 0.385 1.079 5.577 -1.0891 0.0626 -0.8675 27121TIP3 H252263 0.332 1.073 5.719 1.3136 -0.5494 0.0440 27122TIP3 OH252264 6.634 4.219 10.512 0.1411 0.1601 -0.0014 27122TIP3 H152265 6.703 4.163 10.476 -0.4256 -0.8828 0.4878 27122TIP3 H252266 6.636 4.298 10.458 0.0288 -0.9066 -1.6371 27123TIP3 OH252267 1.166 0.593 13.814 -0.5273 1.0587 0.0186 27123TIP3 H152268 1.220 0.666 13.783 -0.4632 1.1903 0.4233 27123TIP3 H252269 1.225 0.540 13.867 -0.4761 0.4887 -0.6106 27124TIP3 OH252270 3.919 2.857 3.595 0.2161 0.1416 0.1708 27124TIP3 H152271 3.982 2.890 3.659 1.1001 -0.7178 -0.2289 27124TIP3 H252272 3.885 2.776 3.634 -0.9418 0.7832 0.5497 27125TIP3 OH252273 7.703 1.476 4.254 0.6972 -0.4721 -0.0572 27125TIP3 H152274 7.797 1.482 4.274 0.4960 -0.2845 0.8729 27125TIP3 H252275 7.680 1.563 4.221 0.8248 -0.4761 -0.1567 27126TIP3 OH252276 9.315 10.067 15.393 -0.3437 0.1352 0.2510 27126TIP3 H152277 9.332 10.058 15.300 -2.9011 -1.5010 -0.1445 27126TIP3 H252278 9.396 10.102 15.429 0.5936 1.1381 -2.6082 27127TIP3 OH252279 1.556 1.575 12.356 -0.2813 -0.1353 0.3130 27127TIP3 H152280 1.580 1.666 12.376 -2.6024 0.6841 -0.3175 27127TIP3 H252281 1.461 1.577 12.345 -0.6619 -2.9910 1.9634 27128TIP3 OH252282 6.443 8.124 2.791 -0.2886 0.1352 0.1190 27128TIP3 H152283 6.507 8.144 2.860 -0.3958 -0.4430 0.3850 27128TIP3 H252284 6.470 8.179 2.718 1.1693 -0.8860 -0.1487 27129TIP3 OH252285 10.285 3.401 4.076 -0.2977 -0.6071 0.6555 27129TIP3 H152286 10.219 3.349 4.121 0.1066 -2.8058 -1.0984 27129TIP3 H252287 10.364 3.348 4.079 -0.0893 -0.6133 -1.9854 27130TIP3 OH252288 3.155 2.550 12.101 0.2456 0.0202 -0.1170 27130TIP3 H152289 3.195 2.630 12.067 0.4662 0.3752 0.9583 27130TIP3 H252290 3.063 2.572 12.113 0.3748 0.2445 0.5268 27131TIP3 OH252291 5.077 11.107 5.675 0.0301 0.2352 -0.6763 27131TIP3 H152292 5.119 11.048 5.738 -2.0072 -0.6995 -0.0709 27131TIP3 H252293 5.059 11.187 5.725 -2.0059 -0.6769 0.1649 27132TIP3 OH252294 7.919 0.407 12.449 0.2991 0.7818 0.1389 27132TIP3 H152295 7.934 0.430 12.357 2.0681 -0.1818 0.1318 27132TIP3 H252296 7.862 0.476 12.482 -2.1275 0.0633 -2.1675 27133TIP3 OH252297 9.489 3.677 4.581 0.3216 0.3488 -0.5025 27133TIP3 H152298 9.400 3.644 4.577 0.1440 0.5162 1.3294 27133TIP3 H252299 9.544 3.600 4.567 -0.1128 -0.2470 0.9311 27134TIP3 OH252300 2.488 7.077 11.809 -0.2758 -0.2635 0.1779 27134TIP3 H152301 2.403 7.049 11.843 -0.4872 1.2857 1.0306 27134TIP3 H252302 2.551 7.017 11.849 -0.9309 -1.2948 -0.2978 27135TIP3 OH252303 2.881 2.210 12.121 -0.1345 0.2138 0.2507 27135TIP3 H152304 2.975 2.213 12.140 0.6718 -1.1953 -2.9320 27135TIP3 H252305 2.863 2.295 12.079 0.2854 -0.3488 -1.1321 27136TIP3 OH252306 11.665 1.922 9.820 -0.2028 0.4094 -0.1689 27136TIP3 H152307 11.590 1.980 9.827 -0.2552 0.7880 -2.8315 27136TIP3 H252308 11.681 1.914 9.725 1.8709 -1.2489 0.2340 27137TIP3 OH252309 0.456 8.503 1.564 -0.3098 -0.0660 0.3705 27137TIP3 H152310 0.544 8.522 1.530 0.3679 -0.6739 1.6798 27137TIP3 H252311 0.403 8.486 1.487 1.3710 -2.2827 -0.3828 27138TIP3 OH252312 11.980 8.706 10.327 0.0497 -0.0415 -0.2952 27138TIP3 H152313 11.983 8.772 10.396 0.2857 -0.3078 -0.0449 27138TIP3 H252314 11.892 8.670 10.331 -0.3324 0.7794 -0.9416 27139TIP3 OH252315 0.018 3.775 6.200 -0.4859 -0.5774 0.0491 27139TIP3 H152316 0.027 3.774 6.295 1.6348 -0.4324 -0.1217 27139TIP3 H252317 0.027 3.683 6.173 -2.4569 -0.8215 0.0457 27140TIP3 OH252318 11.670 3.009 9.724 -0.3089 -1.5004 0.3521 27140TIP3 H152319 11.592 3.059 9.701 0.9245 0.2237 -0.2496 27140TIP3 H252320 11.690 2.958 9.645 0.8714 0.3786 -0.6289 27141TIP3 OH252321 4.374 5.032 11.109 0.6618 -0.0539 -0.4375 27141TIP3 H152322 4.289 4.996 11.132 -0.6418 1.2873 -2.7654 27141TIP3 H252323 4.355 5.123 11.085 2.9476 0.5978 0.0057 27142TIP3 OH252324 5.258 5.836 14.354 -0.6372 -0.5057 -0.3005 27142TIP3 H152325 5.256 5.741 14.351 0.2891 -0.5351 -0.4802 27142TIP3 H252326 5.169 5.862 14.377 -0.9997 -1.3961 -0.6560 27143TIP3 OH252327 2.123 4.062 14.897 -0.3511 -0.2529 -0.2394 27143TIP3 H152328 2.108 4.075 14.804 -0.2155 -0.1600 -0.2486 27143TIP3 H252329 2.091 3.973 14.915 -1.5538 0.1918 -0.1143 27144TIP3 OH252330 9.732 5.661 13.496 0.1308 0.4056 -0.3378 27144TIP3 H152331 9.700 5.570 13.499 0.8009 0.1731 -0.1759 27144TIP3 H252332 9.658 5.713 13.528 -0.5837 0.0129 -1.3085 27145TIP3 OH252333 4.960 0.043 3.077 0.0770 -0.0049 -0.0128 27145TIP3 H152334 5.053 0.032 3.056 -0.4975 -0.3406 -2.8149 27145TIP3 H252335 4.936 0.126 3.035 -0.9338 0.0301 0.5975 27146TIP3 OH252336 0.925 1.518 5.532 0.0241 -0.1005 -0.1953 27146TIP3 H152337 0.942 1.560 5.617 -1.4869 0.7261 -0.2726 27146TIP3 H252338 0.976 1.437 5.535 1.4003 0.7614 0.7825 27147TIP3 OH252339 9.928 0.721 1.616 0.1232 0.1230 0.7797 27147TIP3 H152340 9.856 0.744 1.675 -0.7343 -1.4531 0.4024 27147TIP3 H252341 9.977 0.653 1.663 0.7036 0.3870 0.5660 27148TIP3 OH252342 4.327 2.112 4.830 -0.6243 0.0440 -0.2287 27148TIP3 H152343 4.411 2.074 4.857 -1.2471 1.1057 4.0069 27148TIP3 H252344 4.263 2.045 4.855 -1.2965 1.3476 1.7844 27149TIP3 OH252345 2.053 10.889 5.408 0.1636 0.2916 -0.2863 27149TIP3 H152346 2.143 10.884 5.440 0.5715 2.2473 -0.9762 27149TIP3 H252347 2.008 10.945 5.472 -0.9954 -1.8195 0.8456 27150TIP3 OH252348 2.854 2.974 11.163 -0.1130 0.0924 0.4873 27150TIP3 H152349 2.812 3.057 11.189 0.3492 0.1231 1.1880 27150TIP3 H252350 2.905 2.996 11.086 1.2564 0.8626 1.5638 27151TIP3 OH252351 10.337 5.686 3.602 -0.3514 -0.4051 0.0480 27151TIP3 H152352 10.317 5.774 3.634 -1.9218 -0.6694 -0.1435 27151TIP3 H252353 10.348 5.633 3.681 -0.4353 -0.2512 0.1628 27152TIP3 OH252354 10.793 11.282 3.818 -0.5266 0.0413 -0.1267 27152TIP3 H152355 10.787 11.199 3.864 -1.9574 0.2828 0.1563 27152TIP3 H252356 10.773 11.348 3.884 1.2078 0.6804 -0.1927 27153TIP3 OH252357 9.752 10.169 0.328 -0.4122 -0.0545 0.3119 27153TIP3 H152358 9.835 10.185 0.372 -0.9051 0.7872 0.9587 27153TIP3 H252359 9.685 10.185 0.395 -1.1221 -0.2258 -0.3340 27154TIP3 OH252360 9.013 6.467 13.926 0.1603 -0.1007 0.1786 27154TIP3 H152361 8.951 6.492 13.995 -0.6202 0.1156 -0.5958 27154TIP3 H252362 9.035 6.549 13.882 -2.7840 -0.6411 -2.6882 27155TIP3 OH252363 6.184 4.956 0.104 -0.0424 -0.0248 -0.8346 27155TIP3 H152364 6.110 4.899 0.123 0.3995 -0.6268 -0.8700 27155TIP3 H252365 6.254 4.923 0.160 -0.8324 2.9933 2.2760 27156TIP3 OH252366 6.629 9.580 3.074 0.5678 0.3816 0.2976 27156TIP3 H152367 6.605 9.519 3.004 1.4513 -0.2991 0.5615 27156TIP3 H252368 6.718 9.606 3.053 -0.1898 2.5937 -0.4830 27157TIP3 OH252369 0.509 5.595 1.367 -0.5582 0.4092 -0.3742 27157TIP3 H152370 0.540 5.552 1.287 0.6643 -0.0917 0.3348 27157TIP3 H252371 0.507 5.688 1.345 2.3396 0.6009 -0.2690 27158TIP3 OH252372 7.659 7.779 14.291 -0.6336 -0.0667 -0.0925 27158TIP3 H152373 7.677 7.821 14.207 -1.1691 -0.1931 -0.2726 27158TIP3 H252374 7.625 7.850 14.346 1.2141 0.3789 0.5375 27159TIP3 OH252375 0.050 11.879 15.292 0.3416 -0.0655 -0.0422 27159TIP3 H152376 0.142 11.852 15.290 0.4213 0.1973 -0.0542 27159TIP3 H252377 0.001 11.801 15.266 0.6316 0.0888 -1.1366 27160TIP3 OH252378 5.523 5.549 1.892 0.0947 -0.2750 0.2040 27160TIP3 H152379 5.600 5.600 1.918 -0.2977 0.3810 0.1219 27160TIP3 H252380 5.522 5.475 1.952 1.0026 -0.4941 -0.0416 27161TIP3 OH252381 0.448 3.090 3.747 -0.7991 -0.1633 -0.0416 27161TIP3 H152382 0.454 3.024 3.677 1.6465 0.2021 -0.2414 27161TIP3 H252383 0.464 3.040 3.827 -0.9067 -0.1393 -0.0054 27162TIP3 OH252384 2.296 6.271 14.482 0.0889 -0.2396 0.3924 27162TIP3 H152385 2.322 6.233 14.398 -0.9347 0.9209 -0.4851 27162TIP3 H252386 2.378 6.286 14.528 0.7108 -0.2966 -0.6738 27163TIP3 OH252387 9.753 1.483 12.998 -0.1680 -0.0461 0.3597 27163TIP3 H152388 9.783 1.417 12.936 -1.5898 -0.4268 0.0462 27163TIP3 H252389 9.796 1.460 13.081 -0.2366 -1.0423 0.1253 27164TIP3 OH252390 11.258 3.261 10.833 -0.7805 0.0018 0.6763 27164TIP3 H152391 11.256 3.214 10.750 -1.0885 0.1016 0.6240 27164TIP3 H252392 11.341 3.308 10.833 -1.3538 1.0678 -0.1825 27165TIP3 OH252393 6.413 7.340 5.890 0.6149 -0.3735 0.0784 27165TIP3 H152394 6.337 7.350 5.832 0.4469 -0.8217 0.2204 27165TIP3 H252395 6.376 7.331 5.977 0.8848 0.6743 0.3149 27166TIP3 OH252396 4.184 9.124 4.362 0.7686 -0.4207 0.3853 27166TIP3 H152397 4.230 9.208 4.359 -0.7276 0.4817 1.3303 27166TIP3 H252398 4.113 9.133 4.299 -0.0026 -0.5675 1.2028 27167TIP3 OH252399 3.109 11.770 14.773 0.0379 -0.0910 0.0148 27167TIP3 H152400 3.021 11.738 14.754 -0.5691 1.7375 -0.4844 27167TIP3 H252401 3.095 11.844 14.832 1.3475 -0.5407 0.9289 27168TIP3 OH252402 6.618 9.377 0.728 -0.6659 0.0374 -0.0951 27168TIP3 H152403 6.705 9.371 0.689 -0.2680 -0.1144 0.7869 27168TIP3 H252404 6.565 9.421 0.662 -0.2172 -0.9132 -1.1168 27169TIP3 OH252405 6.081 10.455 14.484 0.1213 0.2514 0.4515 27169TIP3 H152406 6.018 10.472 14.554 -1.2373 0.2624 -0.7137 27169TIP3 H252407 6.138 10.532 14.484 0.2233 0.1924 1.6119 27170TIP3 OH252408 10.635 2.420 12.848 -0.0947 -0.5153 -0.1422 27170TIP3 H152409 10.655 2.327 12.846 0.1466 -0.4853 0.5547 27170TIP3 H252410 10.544 2.425 12.877 -0.4102 -0.5584 -1.0739 27171TIP3 OH252411 7.553 0.560 14.201 -0.4749 -0.2357 0.6815 27171TIP3 H152412 7.596 0.549 14.116 1.1502 -1.1045 1.5767 27171TIP3 H252413 7.482 0.623 14.184 -1.8884 -2.3018 -1.8788 27172TIP3 OH252414 6.369 2.553 9.397 -0.4186 1.0261 0.5151 27172TIP3 H152415 6.430 2.491 9.357 -2.4202 -0.4406 -0.4256 27172TIP3 H252416 6.390 2.637 9.356 -0.6120 0.0839 -1.6436 27173TIP3 OH252417 9.292 2.178 12.367 0.3564 -0.3395 -0.2455 27173TIP3 H152418 9.212 2.230 12.372 -0.1136 -0.9155 -1.3436 27173TIP3 H252419 9.349 2.214 12.436 -0.3918 0.8378 -0.2141 27174TIP3 OH252420 6.099 11.956 5.355 0.0095 0.1212 -0.1394 27174TIP3 H152421 6.055 12.039 5.338 -0.1749 0.3958 1.4665 27174TIP3 H252422 6.175 11.980 5.408 1.7366 -0.4267 -2.2707 27175TIP3 OH252423 5.947 7.163 13.825 -0.1807 0.1112 -0.4009 27175TIP3 H152424 5.941 7.252 13.789 -0.1815 -0.1916 -1.1764 27175TIP3 H252425 5.994 7.114 13.758 0.1021 -0.4030 0.1683 27176TIP3 OH252426 7.235 10.412 4.917 -0.3646 -0.3589 0.3446 27176TIP3 H152427 7.166 10.396 4.853 -0.0513 1.2869 -0.4478 27176TIP3 H252428 7.316 10.396 4.870 -0.1588 -0.4465 0.7247 27177TIP3 OH252429 6.934 1.040 1.320 0.2130 0.0430 0.3128 27177TIP3 H152430 6.973 0.980 1.257 -0.5345 0.7661 -0.8650 27177TIP3 H252431 7.009 1.086 1.360 0.8569 -2.1049 1.7585 27178TIP3 OH252432 3.882 0.016 3.910 -0.1666 -0.2816 0.0136 27178TIP3 H152433 3.936 0.028 3.832 1.7742 0.6141 1.4050 27178TIP3 H252434 3.860 12.046 3.909 0.9478 -0.5647 -0.9094 27179TIP3 OH252435 3.128 3.033 12.097 0.2406 0.2667 0.5515 27179TIP3 H152436 3.158 3.026 12.187 -1.4274 0.6139 1.1700 27179TIP3 H252437 3.064 3.104 12.098 1.2872 1.3128 -1.2318 27180TIP3 OH252438 3.359 11.336 0.907 -0.0989 0.4576 0.0160 27180TIP3 H152439 3.380 11.363 0.997 0.7772 -0.9508 0.2628 27180TIP3 H252440 3.437 11.290 0.877 -1.7358 -2.5972 -0.0028 27181TIP3 OH252441 10.503 1.351 11.784 -0.0766 -0.5590 -0.4813 27181TIP3 H152442 10.576 1.290 11.798 0.6667 0.5976 0.9989 27181TIP3 H252443 10.460 1.319 11.705 2.1015 -1.2175 -1.4821 27182TIP3 OH252444 2.002 7.173 10.764 -0.0136 -0.1324 -0.3367 27182TIP3 H152445 2.066 7.150 10.831 -1.0967 -4.1884 -0.4439 27182TIP3 H252446 1.918 7.143 10.798 -1.2343 1.2837 -1.9040 27183TIP3 OH252447 6.778 3.250 1.367 -0.2145 -0.1228 -0.4813 27183TIP3 H152448 6.823 3.331 1.391 1.2424 -0.7943 -0.8464 27183TIP3 H252449 6.724 3.273 1.292 -1.3491 0.9482 0.6115 27184TIP3 OH252450 8.410 3.330 12.344 0.2584 0.2115 -0.3665 27184TIP3 H152451 8.482 3.280 12.305 0.2245 1.3334 -1.9453 27184TIP3 H252452 8.420 3.418 12.308 -1.1510 0.7048 0.4048 27185TIP3 OH252453 4.070 2.697 15.142 -0.2238 -0.4473 0.1725 27185TIP3 H152454 4.003 2.668 15.203 -0.7289 -1.4148 -0.8129 27185TIP3 H252455 4.040 2.783 15.113 -0.3097 -0.2632 0.7870 27186TIP3 OH252456 8.268 10.383 12.676 0.0042 0.3473 -0.1272 27186TIP3 H152457 8.219 10.347 12.601 -1.2241 -0.1548 0.8757 27186TIP3 H252458 8.279 10.309 12.735 -0.6285 1.1111 0.9863 27187TIP3 OH252459 7.500 10.492 1.679 -0.4019 0.6073 -0.1459 27187TIP3 H152460 7.582 10.449 1.702 -1.8434 -2.2054 0.2066 27187TIP3 H252461 7.442 10.475 1.754 -2.2514 -0.3773 -1.7078 27188TIP3 OH252462 2.154 6.456 12.789 0.0029 -0.2784 -0.3753 27188TIP3 H152463 2.218 6.447 12.859 1.5366 0.6521 -1.5743 27188TIP3 H252464 2.195 6.412 12.714 -1.2703 -0.6443 -0.8839 27189TIP3 OH252465 6.702 9.263 12.453 0.3317 -0.3464 -0.0076 27189TIP3 H152466 6.687 9.180 12.406 -0.7321 -0.4948 0.5712 27189TIP3 H252467 6.670 9.330 12.393 -1.6124 -0.5787 0.7237 27190TIP3 OH252468 6.859 3.837 15.282 0.0244 -0.0546 -0.3010 27190TIP3 H152469 6.868 3.770 15.349 1.1580 0.2808 -0.1092 27190TIP3 H252470 6.772 3.821 15.245 -0.7481 -0.0561 1.4261 27191TIP3 OH252471 11.929 7.048 3.997 -0.4527 -0.4995 -0.3925 27191TIP3 H152472 12.009 7.021 3.953 -0.1529 -0.5480 0.1710 27191TIP3 H252473 11.959 7.102 4.070 -0.9243 -0.6305 -0.0959 27192TIP3 OH252474 6.001 7.509 14.784 0.3679 0.1969 -0.0400 27192TIP3 H152475 5.972 7.449 14.854 -0.1078 -0.0935 -0.4766 27192TIP3 H252476 5.957 7.476 14.705 -0.0545 1.2266 -0.2521 27193TIP3 OH252477 2.310 0.695 3.931 -0.7225 -0.2576 -0.2953 27193TIP3 H152478 2.222 0.668 3.956 -0.1385 -0.2507 1.9599 27193TIP3 H252479 2.304 0.790 3.920 -0.3209 0.3435 3.4929 27194TIP3 OH252480 11.470 0.934 3.766 -0.1118 -0.5000 0.9007 27194TIP3 H152481 11.443 0.845 3.789 0.4767 -0.5151 1.5414 27194TIP3 H252482 11.528 0.923 3.691 -0.0787 -0.6546 0.9484 27195TIP3 OH252483 8.421 10.642 2.293 -1.0846 -0.4279 -0.0629 27195TIP3 H152484 8.397 10.710 2.230 0.4115 1.1232 0.9566 27195TIP3 H252485 8.511 10.618 2.270 -1.3073 -1.4769 0.1104 27196TIP3 OH252486 6.557 5.320 2.795 -0.3435 0.1031 -0.4912 27196TIP3 H152487 6.463 5.326 2.809 -0.2473 0.4962 0.0499 27196TIP3 H252488 6.589 5.409 2.813 0.1640 -0.1051 -0.3622 27197TIP3 OH252489 2.510 1.126 11.435 -0.1412 0.1650 -0.1083 27197TIP3 H152490 2.586 1.156 11.485 2.4741 -2.2582 -2.2822 27197TIP3 H252491 2.490 1.040 11.471 -0.0969 -0.3405 -1.2484 27198TIP3 OH252492 8.037 9.846 3.418 0.5654 0.2099 -0.2204 27198TIP3 H152493 7.995 9.883 3.341 -0.3607 -0.5956 -0.1331 27198TIP3 H252494 8.086 9.771 3.385 -0.8630 -0.9233 0.0817 27199TIP3 OH252495 8.191 10.190 11.668 -0.1327 -0.1598 0.7031 27199TIP3 H152496 8.132 10.226 11.601 -1.3196 0.3004 1.9597 27199TIP3 H252497 8.186 10.095 11.655 1.3377 -0.0405 -1.2269 27200TIP3 OH252498 9.157 4.810 5.201 0.2196 -0.3074 -0.0564 27200TIP3 H152499 9.167 4.830 5.294 0.5788 -1.9484 0.2870 27200TIP3 H252500 9.232 4.854 5.160 -0.9119 1.9430 0.1293 27201TIP3 OH252501 4.262 6.974 12.656 -0.3104 0.7732 0.1262 27201TIP3 H152502 4.343 6.927 12.637 -0.4102 0.8237 -0.4688 27201TIP3 H252503 4.281 7.028 12.733 -0.1218 -0.0552 0.6658 27202TIP3 OH252504 4.799 10.360 2.471 0.3165 -0.5340 -0.1383 27202TIP3 H152505 4.795 10.406 2.387 0.6617 0.6411 0.4657 27202TIP3 H252506 4.886 10.320 2.474 0.4013 -0.3546 -0.2238 27203TIP3 OH252507 1.528 7.038 14.442 -0.1933 -0.6219 -0.0499 27203TIP3 H152508 1.499 7.028 14.532 -0.2232 -1.4867 -0.1489 27203TIP3 H252509 1.508 6.954 14.400 0.8019 -0.6145 -0.5792 27204TIP3 OH252510 9.071 8.657 10.142 0.0920 0.2041 -0.5103 27204TIP3 H152511 9.137 8.665 10.211 -2.6946 -0.1534 2.4117 27204TIP3 H252512 9.071 8.564 10.120 2.4367 0.6141 -2.7063 27205TIP3 OH252513 10.415 4.430 2.160 0.3139 -0.4902 0.0817 27205TIP3 H152514 10.320 4.436 2.148 0.2988 -1.8641 -0.7532 27205TIP3 H252515 10.449 4.515 2.131 -0.4623 -0.9095 -2.2476 27206TIP3 OH252516 6.710 0.937 0.202 0.4636 -0.4838 -0.0570 27206TIP3 H152517 6.619 0.913 0.221 0.5132 -2.0475 -1.5130 27206TIP3 H252518 6.714 1.031 0.216 -1.5074 -0.3143 -0.3566 27207TIP3 OH252519 9.357 7.178 1.456 0.2878 -0.1856 -1.0522 27207TIP3 H152520 9.298 7.187 1.531 2.0702 1.5153 0.2463 27207TIP3 H252521 9.340 7.256 1.402 3.5873 2.3438 1.1521 27208TIP3 OH252522 7.630 1.518 3.528 0.1942 -0.4598 0.5203 27208TIP3 H152523 7.660 1.432 3.557 0.7132 -0.2417 0.6401 27208TIP3 H252524 7.537 1.506 3.511 0.2569 -1.0405 0.5557 27209TIP3 OH252525 1.895 5.686 5.279 0.1548 0.3959 0.2733 27209TIP3 H152526 1.887 5.617 5.213 -0.8486 -0.1433 0.9309 27209TIP3 H252527 1.960 5.654 5.341 -0.8827 -0.3526 1.0112 27210TIP3 OH252528 4.542 7.497 1.726 0.4616 0.7329 -0.0361 27210TIP3 H152529 4.455 7.489 1.765 -0.3770 -0.1383 -1.9512 27210TIP3 H252530 4.602 7.493 1.800 -0.8529 -3.8030 1.0885 27211TIP3 OH252531 11.094 0.627 13.673 -0.3790 -0.8419 0.0049 27211TIP3 H152532 11.166 0.667 13.722 -1.3825 -0.2400 1.0433 27211TIP3 H252533 11.087 0.680 13.593 1.9371 -2.4542 -1.3896 27212TIP3 OH252534 11.564 5.294 0.312 -0.2258 -0.3477 -0.4422 27212TIP3 H152535 11.616 5.320 0.389 -2.6209 2.8540 0.3226 27212TIP3 H252536 11.612 5.331 0.238 0.4863 -0.7228 -0.1825 27213TIP3 OH252537 0.219 6.512 1.394 0.4402 0.3297 0.2973 27213TIP3 H152538 0.250 6.552 1.313 0.2488 1.0051 0.5493 27213TIP3 H252539 0.263 6.561 1.463 1.3864 -0.8923 0.5966 27214TIP3 OH252540 9.060 5.960 14.391 0.6165 0.0541 -0.0816 27214TIP3 H152541 9.150 5.987 14.372 1.1834 -1.4883 0.2501 27214TIP3 H252542 9.041 5.891 14.327 -0.1441 0.0264 0.1663 27215TIP3 OH252543 2.018 12.098 2.414 0.5332 -0.5554 0.2821 27215TIP3 H152544 1.980 12.120 2.499 -0.1720 -2.7657 0.5918 27215TIP3 H252545 2.112 12.087 2.432 0.7989 1.3436 0.2419 27216TIP3 OH252546 6.432 4.015 1.145 0.2801 -0.3168 0.1775 27216TIP3 H152547 6.489 3.967 1.085 -1.1583 -1.8944 0.0078 27216TIP3 H252548 6.345 3.979 1.130 -0.8255 2.0209 0.4105 27217TIP3 OH252549 0.210 2.397 9.772 1.1129 -0.7656 0.3949 27217TIP3 H152550 0.201 2.302 9.781 0.2028 -0.5933 1.4954 27217TIP3 H252551 0.126 2.432 9.803 1.1342 0.3652 -0.7654 27218TIP3 OH252552 5.328 9.293 5.822 0.4421 0.0580 0.1500 27218TIP3 H152553 5.323 9.233 5.747 0.9912 2.6635 -2.1137 27218TIP3 H252554 5.247 9.277 5.870 -0.5169 -0.8877 -1.6514 27219TIP3 OH252555 9.807 4.266 15.072 0.0264 0.0950 0.4896 27219TIP3 H152556 9.785 4.342 15.017 -0.8234 0.3474 1.1617 27219TIP3 H252557 9.890 4.235 15.037 -0.5542 0.1622 -1.0460 27220TIP3 OH252558 8.836 10.275 2.805 -0.0488 0.0502 0.3839 27220TIP3 H152559 8.909 10.268 2.867 0.5159 0.0778 -0.2625 27220TIP3 H252560 8.804 10.185 2.796 0.3787 -0.0781 0.1160 27221TIP3 OH252561 7.356 4.157 2.759 -0.1569 -0.2239 0.7314 27221TIP3 H152562 7.361 4.191 2.849 0.4983 -0.1532 0.6738 27221TIP3 H252563 7.345 4.235 2.704 -0.8444 -0.2891 0.7652 27222TIP3 OH252564 4.092 8.562 2.256 -0.4667 0.2872 0.3598 27222TIP3 H152565 4.056 8.579 2.343 -0.5345 0.7116 0.2508 27222TIP3 H252566 4.093 8.466 2.249 -4.0490 0.1674 -0.6268 27223TIP3 OH252567 7.279 5.725 4.717 0.4406 -0.5362 0.2558 27223TIP3 H152568 7.373 5.711 4.725 0.6867 -0.4440 -1.8941 27223TIP3 H252569 7.268 5.819 4.728 0.6436 -0.5089 0.2327 27224TIP3 OH252570 11.519 4.821 4.092 -0.3915 -0.4496 0.0830 27224TIP3 H152571 11.594 4.767 4.117 0.3262 0.7696 0.6138 27224TIP3 H252572 11.533 4.905 4.136 -1.2168 0.3693 -1.1529 27225TIP3 OH252573 8.752 4.204 1.663 -0.6479 -0.3231 -0.3061 27225TIP3 H152574 8.773 4.221 1.755 -0.9143 0.7932 -0.4339 27225TIP3 H252575 8.836 4.192 1.621 -0.5298 -0.9849 0.1098 27226TIP3 OH252576 12.098 9.642 5.699 -0.5227 -0.1462 -0.4325 27226TIP3 H152577 12.059 9.614 5.616 -1.0032 1.2974 -0.7214 27226TIP3 H252578 12.106 9.737 5.691 0.0255 -0.0560 0.9242 27227TIP3 OH252579 1.899 1.147 4.269 0.0140 0.7474 -0.0879 27227TIP3 H152580 1.846 1.160 4.347 -0.3530 3.4599 -0.6685 27227TIP3 H252581 1.951 1.069 4.287 -2.3090 -0.5338 1.5425 27228TIP3 OH252582 10.350 3.251 11.858 0.3352 0.2642 0.1906 27228TIP3 H152583 10.348 3.278 11.950 -2.9154 0.9726 0.0443 27228TIP3 H252584 10.331 3.158 11.860 -1.3485 0.5823 0.2298 27229TIP3 OH252585 5.458 2.400 11.613 0.4527 -0.0771 0.3146 27229TIP3 H152586 5.474 2.474 11.555 -2.3322 -0.8088 -1.6290 27229TIP3 H252587 5.383 2.428 11.666 -0.5201 -1.3368 -0.3238 27230TIP3 OH252588 1.684 9.210 1.548 -0.9242 0.6168 -0.0418 27230TIP3 H152589 1.609 9.164 1.510 1.5004 -0.8238 -3.6330 27230TIP3 H252590 1.693 9.288 1.494 1.1197 -0.1476 -0.8983 27231TIP3 OH252591 0.212 8.431 9.839 -0.2114 -0.1267 -0.0434 27231TIP3 H152592 0.306 8.449 9.843 -0.0046 -1.1029 -0.2485 27231TIP3 H252593 0.172 8.500 9.891 0.3530 2.0699 -2.3455 27232TIP3 OH252594 1.173 6.003 2.109 -0.5944 0.1240 0.3275 27232TIP3 H152595 1.258 5.964 2.090 -0.8871 -0.1487 -0.4428 27232TIP3 H252596 1.141 6.034 2.024 -1.2087 0.3437 0.6325 27233TIP3 OH252597 6.011 2.815 14.020 0.5617 -0.4167 -0.0451 27233TIP3 H152598 5.989 2.790 14.110 0.4227 0.7301 0.2541 27233TIP3 H252599 6.105 2.799 14.013 0.6068 -0.3242 0.3589 27234TIP3 OH252600 4.581 4.916 11.023 0.3468 0.0807 -0.1070 27234TIP3 H152601 4.492 4.936 11.053 0.4203 -0.1686 0.2819 27234TIP3 H252602 4.635 4.987 11.058 0.0302 1.2845 -1.9077 27235TIP3 OH252603 10.414 0.992 2.618 0.2007 -0.8252 0.2085 27235TIP3 H152604 10.438 0.920 2.559 1.6240 0.0153 -0.3086 27235TIP3 H252605 10.379 0.950 2.695 0.1288 -2.0381 -0.4677 27236TIP3 OH252606 5.088 9.674 1.189 0.2306 -0.1845 0.4902 27236TIP3 H152607 5.006 9.712 1.218 0.9769 0.9117 1.2717 27236TIP3 H252608 5.128 9.638 1.268 0.8642 0.0310 0.2790 27237TIP3 OH252609 1.482 10.444 14.384 0.1709 0.5323 -0.5210 27237TIP3 H152610 1.568 10.472 14.416 0.2644 2.0531 -1.9683 27237TIP3 H252611 1.468 10.496 14.305 -2.0071 0.1583 -0.4286 27238TIP3 OH252612 6.934 7.251 10.828 -0.0544 0.5445 -0.0197 27238TIP3 H152613 6.937 7.313 10.901 0.8199 1.3143 -0.6937 27238TIP3 H252614 6.848 7.208 10.836 -0.4300 1.4305 0.7870 27239TIP3 OH252615 10.412 3.365 10.542 -0.1280 -0.1055 0.2089 27239TIP3 H152616 10.404 3.282 10.495 0.5452 -0.1048 0.0864 27239TIP3 H252617 10.482 3.351 10.606 -0.8280 -0.0086 1.0140 27240TIP3 OH252618 0.859 0.542 10.727 0.0187 0.2922 0.7345 27240TIP3 H152619 0.772 0.507 10.747 -0.0313 -1.4414 -1.9603 27240TIP3 H252620 0.907 0.536 10.809 -1.8629 -0.3549 1.8567 27241TIP3 OH252621 4.405 2.474 3.219 0.3061 -0.2257 -0.0510 27241TIP3 H152622 4.325 2.526 3.220 0.0686 -0.5672 -0.6423 27241TIP3 H252623 4.466 2.522 3.274 0.2701 0.9598 -1.0037 27242TIP3 OH252624 11.715 10.252 1.118 -0.4918 0.3020 -0.5780 27242TIP3 H152625 11.668 10.170 1.102 1.6375 -1.5543 1.7870 27242TIP3 H252626 11.805 10.225 1.133 -0.0146 2.8606 2.0662 27243TIP3 OH252627 6.441 0.526 9.360 0.3274 -0.1294 -0.0421 27243TIP3 H152628 6.516 0.577 9.328 -0.7057 2.0978 0.8476 27243TIP3 H252629 6.472 0.487 9.442 1.6298 -2.3232 -1.5058 27244TIP3 OH252630 9.688 6.222 13.097 0.4363 0.4403 -0.2400 27244TIP3 H152631 9.731 6.204 13.180 -0.5656 -0.2563 0.1544 27244TIP3 H252632 9.645 6.307 13.110 -2.3547 -1.0225 1.1525 27245TIP3 OH252633 9.289 3.355 1.757 0.3681 -0.2126 0.7111 27245TIP3 H152634 9.295 3.341 1.852 0.2824 0.0566 0.7592 27245TIP3 H252635 9.286 3.267 1.720 -0.1375 -0.3232 0.9981 27246TIP3 OH252636 6.926 4.221 11.263 0.1687 0.3819 0.1498 27246TIP3 H152637 6.839 4.215 11.303 0.8616 1.3367 1.9268 27246TIP3 H252638 6.932 4.143 11.207 -0.8512 -1.1121 1.9852 27247TIP3 OH252639 10.045 5.362 1.278 0.0691 -0.2487 0.6395 27247TIP3 H152640 10.047 5.408 1.194 3.7641 -3.9230 -1.6742 27247TIP3 H252641 10.114 5.403 1.329 1.7742 -1.5675 -0.5071 27248TIP3 OH252642 8.057 9.641 2.264 -0.6196 -0.6293 0.1426 27248TIP3 H152643 8.012 9.582 2.203 1.4963 -2.5324 0.3028 27248TIP3 H252644 7.993 9.654 2.334 -2.0170 -0.7651 -1.0363 27249TIP3 OH252645 0.557 5.722 14.235 -0.6340 -0.7476 0.2079 27249TIP3 H152646 0.606 5.693 14.159 0.0095 -1.3977 0.8507 27249TIP3 H252647 0.468 5.738 14.202 -0.9116 -2.9977 -0.3069 27250TIP3 OH252648 5.612 2.255 1.502 -0.5758 0.3348 -0.4019 27250TIP3 H152649 5.562 2.289 1.428 0.3479 0.8376 -0.8166 27250TIP3 H252650 5.625 2.330 1.559 -1.0451 0.0103 0.1462 27251TIP3 OH252651 11.346 7.096 14.538 -0.1782 -0.1944 0.4766 27251TIP3 H152652 11.376 7.151 14.466 -0.9179 0.1697 0.4350 27251TIP3 H252653 11.300 7.156 14.596 -1.1591 -0.7987 0.3428 27252TIP3 OH252654 10.461 5.265 10.698 0.0116 0.0107 -0.3020 27252TIP3 H152655 10.385 5.208 10.710 1.4709 -1.9159 0.3912 27252TIP3 H252656 10.526 5.210 10.654 1.5688 1.0710 0.5654 27253TIP3 OH252657 10.530 1.574 11.127 0.1549 0.1834 0.3744 27253TIP3 H152658 10.543 1.489 11.169 -1.8241 -0.2583 0.2380 27253TIP3 H252659 10.580 1.569 11.046 -2.1861 -2.0812 -1.0785 27254TIP3 OH252660 3.050 1.491 9.257 -0.7816 -0.4187 -0.5603 27254TIP3 H152661 3.082 1.489 9.167 -0.4241 0.9817 -0.4963 27254TIP3 H252662 3.118 1.540 9.305 -1.1788 -0.7665 0.3700 27255TIP3 OH252663 1.468 10.256 1.670 -0.4068 0.0329 0.5107 27255TIP3 H152664 1.408 10.210 1.612 -0.7326 -0.7837 1.4814 27255TIP3 H252665 1.411 10.299 1.734 -0.0093 0.1586 0.7831 27256TIP3 OH252666 11.682 4.961 1.378 0.0713 0.2040 0.9531 27256TIP3 H152667 11.763 4.950 1.428 0.0164 3.1267 1.8831 27256TIP3 H252668 11.673 5.056 1.369 -1.5290 -0.1282 -2.0443 27257TIP3 OH252669 1.317 1.686 14.538 -0.5767 -0.1497 -0.1086 27257TIP3 H152670 1.308 1.598 14.501 1.5827 -1.1724 1.5479 27257TIP3 H252671 1.270 1.743 14.477 -0.8705 -2.2679 -1.9839 27258TIP3 OH252672 11.334 9.858 14.700 -0.3126 -0.4909 0.0064 27258TIP3 H152673 11.251 9.838 14.657 0.4619 -1.2910 -1.1787 27258TIP3 H252674 11.399 9.810 14.649 0.8881 0.1668 0.8831 27259TIP3 OH252675 11.866 1.902 13.153 -0.3245 0.3593 0.7348 27259TIP3 H152676 11.781 1.911 13.109 0.4116 1.5953 -0.5513 27259TIP3 H252677 11.894 1.813 13.133 -0.2548 0.7141 -0.9700 27260TIP3 OH252678 9.444 4.016 9.193 -0.3806 -0.2127 0.1413 27260TIP3 H152679 9.501 3.985 9.122 2.6107 -0.1847 2.3562 27260TIP3 H252680 9.433 4.109 9.176 2.8914 0.4770 1.2291 27261TIP3 OH252681 10.548 9.623 3.855 -0.5758 0.0341 -0.1937 27261TIP3 H152682 10.532 9.708 3.814 0.3625 0.0796 -0.4724 27261TIP3 H252683 10.539 9.560 3.783 1.4395 0.1450 -0.5882 27262TIP3 OH252684 0.367 0.178 12.529 0.0222 0.3439 0.7036 27262TIP3 H152685 0.322 0.242 12.583 -0.5495 0.5566 -0.0215 27262TIP3 H252686 0.299 0.141 12.474 0.3448 -0.8938 1.1055 27263TIP3 OH252687 6.432 1.944 1.467 -0.5030 -0.4172 0.4953 27263TIP3 H152688 6.457 1.977 1.380 -0.4763 1.5076 1.1959 27263TIP3 H252689 6.515 1.925 1.510 -0.5156 -1.3504 0.1480 27264TIP3 OH252690 8.109 5.322 0.795 0.3457 0.2897 0.3529 27264TIP3 H152691 8.104 5.383 0.722 0.3242 -0.4646 -0.2843 27264TIP3 H252692 8.193 5.278 0.785 -0.3601 -1.0172 -0.2147 27265TIP3 OH252693 7.862 3.156 14.829 0.0910 -0.0608 0.8650 27265TIP3 H152694 7.833 3.083 14.883 0.8071 -0.1865 1.0880 27265TIP3 H252695 7.838 3.131 14.740 2.5130 -1.7256 0.5883 27266TIP3 OH252696 8.334 1.880 3.674 -0.2838 -0.5400 -0.0795 27266TIP3 H152697 8.323 1.869 3.768 0.6351 -1.1352 -0.0289 27266TIP3 H252698 8.428 1.890 3.661 -0.2648 -1.6198 -1.0291 27267TIP3 OH252699 1.184 3.765 0.485 0.8137 0.3909 0.4305 27267TIP3 H152700 1.124 3.760 0.410 0.8872 -0.6203 0.4189 27267TIP3 H252701 1.139 3.716 0.555 2.4143 -2.1694 -0.1764 27268TIP3 OH252702 10.483 11.244 1.978 0.6445 -0.2588 -0.4950 27268TIP3 H152703 10.391 11.260 2.001 0.9195 0.2640 0.2816 27268TIP3 H252704 10.531 11.260 2.059 1.4620 -0.1488 -0.9929 27269TIP3 OH252705 7.776 7.092 12.609 -0.2975 -0.3757 -0.4631 27269TIP3 H152706 7.747 7.120 12.696 0.2541 2.4030 -1.0997 27269TIP3 H252707 7.704 7.117 12.551 0.3216 -0.0625 -1.1004 27270TIP3 OH252708 11.701 11.906 12.343 0.2736 -0.0322 -0.0076 27270TIP3 H152709 11.640 11.841 12.307 0.0868 0.8958 -1.4661 27270TIP3 H252710 11.738 11.864 12.420 -0.9394 -1.2877 -0.0687 27271TIP3 OH252711 4.588 7.490 0.635 -0.2177 -0.8468 0.2082 27271TIP3 H152712 4.520 7.446 0.583 0.6869 -1.4059 -0.5547 27271TIP3 H252713 4.557 7.580 0.645 -0.3289 -0.6512 -1.5454 27272TIP3 OH252714 6.523 9.096 1.893 0.1101 0.5533 -0.7129 27272TIP3 H152715 6.429 9.113 1.886 -0.2778 -1.4193 -0.9622 27272TIP3 H252716 6.532 9.044 1.973 0.6083 -1.4263 -2.0015 27273TIP3 OH252717 4.502 10.975 10.001 1.1965 0.2683 0.1807 27273TIP3 H152718 4.470 10.956 10.089 1.7248 2.5864 0.9674 27273TIP3 H252719 4.513 10.890 9.960 -1.5185 -0.8073 1.4313 27274TIP3 OH252720 10.858 8.460 13.115 0.3414 0.1826 -0.1280 27274TIP3 H152721 10.774 8.419 13.099 0.8335 -0.2839 -1.7437 27274TIP3 H252722 10.907 8.397 13.168 0.1394 -0.1202 -0.3042 27275TIP3 OH252723 7.371 10.523 12.653 0.4181 -0.4649 0.2649 27275TIP3 H152724 7.289 10.512 12.701 -0.0231 -0.4865 -0.4819 27275TIP3 H252725 7.344 10.542 12.564 1.2299 0.0353 0.1191 27276TIP3 OH252726 9.832 5.207 14.087 -0.0675 0.1590 0.8041 27276TIP3 H152727 9.924 5.220 14.065 -0.3605 -0.2190 -0.7630 27276TIP3 H252728 9.815 5.115 14.065 -0.7656 0.1612 1.2878 27277TIP3 OH252729 10.605 5.526 2.842 -0.0309 0.2431 -0.5008 27277TIP3 H152730 10.528 5.469 2.845 -0.4773 0.5081 -3.3528 27277TIP3 H252731 10.620 5.552 2.933 -2.4742 -0.8990 0.3182 27278TIP3 OH252732 10.905 1.898 2.151 0.5311 -0.1364 -0.3722 27278TIP3 H152733 10.869 1.875 2.065 1.0795 1.3519 -1.0259 27278TIP3 H252734 10.829 1.920 2.204 0.3032 0.8487 -1.0814 27279TIP3 OH252735 7.633 7.857 0.710 0.9743 -0.1862 -0.5731 27279TIP3 H152736 7.654 7.777 0.758 -0.8606 0.3272 1.2538 27279TIP3 H252737 7.539 7.854 0.698 0.9467 1.3796 -1.0352 27280TIP3 OH252738 8.974 5.685 3.233 0.2378 -0.1763 -0.4936 27280TIP3 H152739 8.889 5.674 3.275 0.0074 -0.3886 -1.0066 27280TIP3 H252740 9.004 5.771 3.260 0.8811 -0.9683 1.5151 27281TIP3 OH252741 11.632 10.320 12.329 0.0090 -0.0468 -0.0963 27281TIP3 H152742 11.690 10.331 12.404 -1.0311 -0.6044 0.8192 27281TIP3 H252743 11.684 10.272 12.265 0.4409 -0.8657 0.8479 27282TIP3 OH252744 2.349 7.058 5.693 -0.1602 -0.1461 -0.0907 27282TIP3 H152745 2.408 7.067 5.769 -0.6830 0.4673 0.2537 27282TIP3 H252746 2.335 6.964 5.685 0.6231 -0.2812 0.0116 27283TIP3 OH252747 1.895 10.727 12.265 -0.0737 0.9498 -0.0188 27283TIP3 H152748 1.828 10.707 12.331 -0.0720 1.4768 0.1458 27283TIP3 H252749 1.853 10.705 12.181 0.2482 -0.6070 0.1993 27284TIP3 OH252750 9.752 9.612 4.611 -0.5290 -0.6298 -0.6677 27284TIP3 H152751 9.706 9.694 4.628 -3.1192 -1.5952 -2.3808 27284TIP3 H252752 9.780 9.582 4.698 0.4254 1.9524 0.0018 27285TIP3 OH252753 4.789 10.054 13.457 -1.0870 0.3706 0.1956 27285TIP3 H152754 4.728 10.076 13.386 -1.4537 0.4656 0.5394 27285TIP3 H252755 4.827 9.971 13.430 -1.9785 -0.1009 0.3681 27286TIP3 OH252756 9.765 10.205 14.834 -0.6909 -0.3662 0.6293 27286TIP3 H152757 9.731 10.137 14.776 -0.4962 0.0852 -0.0197 27286TIP3 H252758 9.770 10.283 14.779 0.0895 -0.0895 1.0820 27287TIP3 OH252759 5.557 7.987 13.693 0.2057 -0.2637 -0.2342 27287TIP3 H152760 5.641 8.000 13.738 0.3575 1.5169 -0.9259 27287TIP3 H252761 5.491 7.996 13.761 0.5148 0.3575 -0.0090 27288TIP3 OH252762 0.084 3.057 1.849 0.2535 0.1634 -0.0479 27288TIP3 H152763 0.007 3.079 1.901 0.8679 -0.8317 1.3419 27288TIP3 H252764 0.085 3.122 1.779 -1.1514 0.9428 0.6165 27289TIP3 OH252765 10.013 6.505 14.549 -0.0901 0.3243 0.0012 27289TIP3 H152766 10.003 6.590 14.591 0.1930 0.3437 0.0274 27289TIP3 H252767 9.940 6.500 14.487 0.1499 0.7640 -0.3110 27290TIP3 OH252768 11.209 8.105 1.023 0.1901 0.0063 0.3816 27290TIP3 H152769 11.200 8.101 0.928 -1.8562 0.4061 0.4983 27290TIP3 H252770 11.221 8.014 1.050 0.7359 -0.1118 -0.2531 27291TIP3 OH252771 5.007 0.940 10.895 0.1829 -0.1902 -0.2447 27291TIP3 H152772 5.014 0.888 10.974 0.0311 -2.0933 -1.4161 27291TIP3 H252773 4.914 0.958 10.886 0.2825 0.7036 0.3949 27292TIP3 OH252774 1.478 0.362 2.319 -0.6892 0.1877 -0.5591 27292TIP3 H152775 1.534 0.292 2.285 1.2982 1.3748 0.0918 27292TIP3 H252776 1.508 0.440 2.273 0.4198 1.4068 2.0688 27293TIP3 OH252777 10.688 0.894 4.027 0.4066 -0.1909 0.2066 27293TIP3 H152778 10.597 0.886 4.054 -0.6400 0.5451 -2.7392 27293TIP3 H252779 10.728 0.810 4.049 -0.8270 -0.3787 1.8977 27294TIP3 OH252780 1.929 9.533 13.370 -0.6933 0.1028 0.0025 27294TIP3 H152781 1.865 9.486 13.423 0.1178 -2.0294 -0.7859 27294TIP3 H252782 1.997 9.468 13.352 0.0564 1.3333 -1.9193 27295TIP3 OH252783 2.539 4.216 0.491 -0.3921 0.3108 0.1209 27295TIP3 H152784 2.523 4.211 0.585 0.0239 -2.0350 0.1285 27295TIP3 H252785 2.451 4.220 0.452 -0.5719 0.9487 0.5744 27296TIP3 OH252786 0.292 8.376 11.697 -0.1332 -0.4175 0.7255 27296TIP3 H152787 0.339 8.294 11.710 -1.0842 -0.8935 1.2702 27296TIP3 H252788 0.223 8.375 11.763 -0.6498 0.4513 0.2164 27297TIP3 OH252789 11.728 7.503 0.343 0.0932 0.5308 -0.0949 27297TIP3 H152790 11.696 7.554 0.418 0.0561 -0.6436 0.7126 27297TIP3 H252791 11.819 7.532 0.331 0.0756 0.7810 0.3580 27298TIP3 OH252792 10.007 0.380 12.499 0.3099 0.0764 0.0356 27298TIP3 H152793 9.928 0.335 12.529 -0.3442 1.3819 0.3511 27298TIP3 H252794 10.079 0.335 12.543 -0.3966 -0.0367 1.0911 27299TIP3 OH252795 6.704 8.719 5.898 -0.6570 -0.0215 0.6999 27299TIP3 H152796 6.782 8.732 5.951 -0.5385 -0.4469 0.6268 27299TIP3 H252797 6.683 8.807 5.865 -0.8913 0.2960 1.6641 27300TIP3 OH252798 3.460 11.776 15.078 0.2268 0.2197 0.1078 27300TIP3 H152799 3.530 11.841 15.083 0.2506 0.2495 -0.5645 27300TIP3 H252800 3.503 11.693 15.098 1.0449 -0.1636 -2.7824 27301TIP3 OH252801 8.558 0.486 10.195 0.3985 -0.0715 0.1642 27301TIP3 H152802 8.534 0.429 10.268 0.4204 -1.0522 -0.5833 27301TIP3 H252803 8.650 0.466 10.178 -0.2011 -1.5585 -1.6123 27302TIP3 OH252804 1.013 3.684 14.057 0.3503 0.3974 0.4797 27302TIP3 H152805 1.043 3.761 14.009 2.3192 0.0761 1.1013 27302TIP3 H252806 0.941 3.716 14.112 -0.1967 1.3262 -0.7386 27303TIP3 OH252807 9.803 6.366 2.087 0.1358 -0.1349 0.2553 27303TIP3 H152808 9.783 6.291 2.032 0.0133 -1.1898 1.6723 27303TIP3 H252809 9.719 6.413 2.096 0.6465 1.4769 -2.3955 27304TIP3 OH252810 3.487 0.229 1.113 -0.2433 -0.1931 -0.0024 27304TIP3 H152811 3.450 0.190 1.034 0.7275 -1.0700 -0.0472 27304TIP3 H252812 3.494 0.322 1.093 -1.1786 -0.2077 -0.4703 27305TIP3 OH252813 2.929 6.942 4.868 0.2565 0.7280 0.2570 27305TIP3 H152814 2.984 7.017 4.844 -0.4237 0.8411 -1.0290 27305TIP3 H252815 2.867 6.978 4.932 0.4247 1.0718 0.2349 27306TIP3 OH252816 5.281 9.767 10.933 -0.4561 0.0712 -0.2420 27306TIP3 H152817 5.254 9.848 10.890 -1.1401 -0.3598 -0.6380 27306TIP3 H252818 5.245 9.774 11.022 0.4872 0.7138 0.1093 27307TIP3 OH252819 0.360 1.758 4.261 0.9400 0.0334 -0.1365 27307TIP3 H152820 0.331 1.818 4.192 2.3984 -2.6217 -3.3230 27307TIP3 H252821 0.282 1.746 4.316 -2.0947 -1.4577 -4.2391 27308TIP3 OH252822 5.890 9.927 12.806 0.3208 -0.4949 0.3526 27308TIP3 H152823 5.812 9.983 12.813 0.6781 0.2044 -0.8315 27308TIP3 H252824 5.904 9.895 12.894 -0.8410 0.0126 0.7530 27309TIP3 OH252825 5.814 3.707 13.137 0.0186 0.1147 -0.6211 27309TIP3 H152826 5.732 3.665 13.159 1.2183 -0.5909 3.1157 27309TIP3 H252827 5.872 3.636 13.111 -0.6558 0.7055 -4.3784 27310TIP3 OH252828 0.836 5.956 11.875 -0.5826 -0.0348 -0.4461 27310TIP3 H152829 0.907 5.893 11.890 0.0461 0.7352 -0.0312 27310TIP3 H252830 0.816 5.990 11.962 0.4750 1.7590 -0.8498 27311TIP3 OH252831 6.361 5.975 13.914 -0.3554 0.1767 -0.1915 27311TIP3 H152832 6.340 5.890 13.875 -0.4698 -0.9103 2.1098 27311TIP3 H252833 6.296 5.987 13.983 -0.3856 2.2023 -0.4944 27312TIP3 OH252834 7.061 3.791 10.855 0.3071 -0.6411 0.5346 27312TIP3 H152835 7.090 3.734 10.784 1.3628 -0.0618 0.4810 27312TIP3 H252836 7.131 3.856 10.863 -1.1510 1.0462 0.1637 27313TIP3 OH252837 4.215 2.249 4.613 0.0776 -1.0899 0.2433 27313TIP3 H152838 4.290 2.220 4.665 0.5435 0.0423 0.2314 27313TIP3 H252839 4.160 2.298 4.674 0.1953 -0.4961 -0.1097 27314TIP3 OH252840 6.947 1.080 9.980 -0.4867 0.4878 0.1289 27314TIP3 H152841 6.896 1.129 10.045 -0.1648 2.8869 -1.3211 27314TIP3 H252842 6.881 1.039 9.924 -0.8150 1.1273 0.0329 27315TIP3 OH252843 5.314 4.812 3.901 -0.1912 -0.4911 0.0780 27315TIP3 H152844 5.289 4.830 3.811 -2.0859 0.2519 0.6973 27315TIP3 H252845 5.396 4.763 3.894 1.5171 2.3375 -1.9496 27316TIP3 OH252846 8.512 1.448 2.353 0.2432 0.7417 0.0873 27316TIP3 H152847 8.541 1.522 2.406 -0.2555 2.0038 -1.3180 27316TIP3 H252848 8.442 1.484 2.298 -0.2841 -0.8852 -0.3620 27317TIP3 OH252849 3.018 3.189 12.779 0.3447 -0.0026 0.5226 27317TIP3 H152850 3.015 3.285 12.771 1.8852 0.1219 0.9960 27317TIP3 H252851 2.934 3.159 12.745 -0.5227 1.5750 1.1912 27318TIP3 OH252852 4.912 0.462 12.476 0.1145 -0.3016 -0.8057 27318TIP3 H152853 4.845 0.479 12.543 -0.0394 0.4135 -1.1309 27318TIP3 H252854 4.874 0.497 12.395 1.6021 1.8476 -0.6674 27319TIP3 OH252855 3.905 11.649 13.028 0.1226 0.4603 -0.1977 27319TIP3 H152856 3.947 11.609 12.952 -1.5500 0.6844 -1.2655 27319TIP3 H252857 3.915 11.583 13.097 3.0917 0.9030 -0.0628 27320TIP3 OH252858 1.518 9.652 4.723 -0.0444 -0.0036 0.1991 27320TIP3 H152859 1.514 9.736 4.770 0.5884 0.5227 -0.6597 27320TIP3 H252860 1.608 9.646 4.693 -0.4144 -0.3373 -0.9124 27321TIP3 OH252861 9.810 0.284 1.028 0.0797 0.3251 0.2752 27321TIP3 H152862 9.777 0.343 1.096 -0.6532 -0.4410 0.5952 27321TIP3 H252863 9.775 0.319 0.947 0.0169 0.5868 0.4139 27322TIP3 OH252864 8.376 4.945 12.305 -0.1943 -0.7550 0.1268 27322TIP3 H152865 8.288 4.922 12.275 -0.9068 1.1877 0.6152 27322TIP3 H252866 8.401 5.020 12.251 0.7053 -0.5869 0.7568 27323TIP3 OH252867 9.638 6.201 14.071 0.0785 -0.0705 -0.1360 27323TIP3 H152868 9.598 6.115 14.055 0.3740 0.1124 -2.1859 27323TIP3 H252869 9.580 6.263 14.025 0.9673 0.5704 -0.4191 27324TIP3 OH252870 11.622 9.896 13.316 0.2010 -0.7595 -0.2500 27324TIP3 H152871 11.698 9.945 13.345 1.2081 -1.1890 -1.9621 27324TIP3 H252872 11.602 9.836 13.388 1.4171 -0.5577 0.2705 27325TIP3 OH252873 2.589 8.868 13.407 -0.6222 -0.6995 -0.0315 27325TIP3 H152874 2.550 8.799 13.460 -0.2194 -1.3938 -0.6270 27325TIP3 H252875 2.518 8.933 13.396 -0.7298 -0.5730 1.2740 27326TIP3 OH252876 1.931 1.967 2.946 -0.2103 -0.6579 0.2724 27326TIP3 H152877 1.835 1.967 2.953 -0.1345 -0.2602 1.4877 27326TIP3 H252878 1.951 1.890 2.893 -1.2037 -0.7547 0.0189 27327TIP3 OH252879 11.614 6.252 2.898 0.3226 0.1348 -0.0175 27327TIP3 H152880 11.586 6.324 2.841 0.7004 1.0294 0.8997 27327TIP3 H252881 11.561 6.262 2.977 2.6100 1.4725 1.4926 27328TIP3 OH252882 7.329 2.050 11.393 0.0113 -0.0106 -0.2353 27328TIP3 H152883 7.374 2.036 11.310 -0.0574 -1.2139 -0.0890 27328TIP3 H252884 7.398 2.079 11.453 0.2394 -0.0340 -0.4854 27329TIP3 OH252885 7.911 1.041 11.713 -0.1962 -0.2502 0.2780 27329TIP3 H152886 7.929 1.125 11.756 1.0748 0.4560 -1.5231 27329TIP3 H252887 7.975 0.981 11.751 -0.4350 -0.1578 0.8360 27330TIP3 OH252888 2.666 11.804 5.761 0.2727 0.2162 0.5047 27330TIP3 H152889 2.615 11.744 5.707 0.3282 -0.9136 1.6712 27330TIP3 H252890 2.605 11.874 5.784 1.0624 2.6914 -3.7694 27331TIP3 OH252891 6.514 5.206 0.978 -0.4695 -0.2971 -0.0600 27331TIP3 H152892 6.491 5.151 1.052 1.0569 -0.4437 0.3546 27331TIP3 H252893 6.569 5.276 1.015 1.4663 -1.1222 -1.1659 27332TIP3 OH252894 9.958 6.087 2.702 0.2145 0.4160 -0.2043 27332TIP3 H152895 9.923 6.025 2.639 0.5583 0.1991 -0.1855 27332TIP3 H252896 10.044 6.052 2.725 0.4001 0.8804 -0.1728 27333TIP3 OH252897 11.603 8.569 4.947 -0.8412 -0.4813 -0.0366 27333TIP3 H152898 11.699 8.574 4.954 -0.7768 -1.9882 0.6427 27333TIP3 H252899 11.587 8.559 4.853 -0.4323 0.9627 -0.2893 27334TIP3 OH252900 0.102 11.425 1.618 -0.0862 0.0949 0.2234 27334TIP3 H152901 0.114 11.502 1.673 1.4971 0.5043 -0.6184 27334TIP3 H252902 0.126 11.455 1.530 0.3231 -1.2848 -0.1606 27335TIP3 OH252903 0.601 1.875 13.737 0.0145 -0.6051 -0.0512 27335TIP3 H152904 0.661 1.923 13.680 -0.0976 0.3370 0.6118 27335TIP3 H252905 0.656 1.843 13.809 -0.1743 -0.2038 0.2749 27336TIP3 OH252906 7.595 6.853 11.663 0.0046 0.3955 0.3903 27336TIP3 H152907 7.518 6.853 11.606 0.4583 0.3058 -0.2339 27336TIP3 H252908 7.659 6.908 11.618 0.8986 -0.8605 0.0710 27337TIP3 OH252909 8.401 0.265 0.196 -0.4396 -0.1020 0.2642 27337TIP3 H152910 8.350 0.343 0.175 0.4005 0.6336 0.8490 27337TIP3 H252911 8.479 0.272 0.140 -0.3312 -0.4839 0.3657 27338TIP3 OH252912 0.396 10.297 12.544 0.3298 0.6392 -0.7265 27338TIP3 H152913 0.444 10.369 12.504 0.2467 1.3910 0.4756 27338TIP3 H252914 0.305 10.311 12.516 0.5129 0.2156 -1.5764 27339TIP3 OH252915 5.145 5.714 1.236 -0.3095 0.3155 0.8276 27339TIP3 H152916 5.196 5.637 1.209 -1.3132 0.1530 -0.7458 27339TIP3 H252917 5.142 5.708 1.331 1.7934 -0.1826 0.9207 27340TIP3 OH252918 4.815 12.032 1.823 -0.1652 -0.3151 0.3621 27340TIP3 H152919 4.725 12.063 1.810 -0.8134 -1.7621 1.2628 27340TIP3 H252920 4.861 12.109 1.856 -1.2028 0.3109 0.4123 27341TIP3 OH252921 3.465 2.619 5.831 -0.5585 0.8103 -0.6093 27341TIP3 H152922 3.444 2.526 5.837 0.9584 0.3272 -1.9477 27341TIP3 H252923 3.554 2.621 5.795 -1.3671 2.7957 -2.7501 27342TIP3 OH252924 6.753 2.490 0.825 0.0253 0.2780 0.1528 27342TIP3 H152925 6.768 2.405 0.783 0.6599 0.6198 -0.3352 27342TIP3 H252926 6.660 2.491 0.844 0.1964 -0.9993 1.2068 27343TIP3 OH252927 0.672 8.196 0.569 0.5596 0.3608 0.3825 27343TIP3 H152928 0.647 8.237 0.653 -0.6056 0.7235 -0.1209 27343TIP3 H252929 0.761 8.229 0.553 1.1869 -0.4609 1.9228 27344TIP3 OH252930 1.665 7.717 14.678 0.0774 -0.3765 -0.0100 27344TIP3 H152931 1.706 7.804 14.685 -2.8122 1.0135 0.9400 27344TIP3 H252932 1.687 7.674 14.760 1.0336 -0.3444 -0.2343 27345TIP3 OH252933 5.725 10.575 9.913 -0.7500 0.0580 0.4590 27345TIP3 H152934 5.788 10.626 9.963 0.3844 0.0805 -0.9045 27345TIP3 H252935 5.759 10.485 9.917 -0.1930 0.1858 -0.8767 27346TIP3 OH252936 2.431 4.505 14.884 -0.3082 -0.5398 0.3366 27346TIP3 H152937 2.411 4.501 14.791 -0.1366 1.5847 0.1442 27346TIP3 H252938 2.350 4.482 14.928 -0.7509 -0.3290 -0.3589 27347TIP3 OH252939 5.099 7.947 11.943 -0.2141 -0.0041 0.3427 27347TIP3 H152940 5.170 7.885 11.926 -0.7563 -0.5319 -0.0471 27347TIP3 H252941 5.108 8.013 11.874 1.0590 1.0156 1.4186 27348TIP3 OH252942 1.676 11.692 12.824 0.3532 0.3192 0.0706 27348TIP3 H152943 1.674 11.674 12.730 2.5872 0.1273 0.0104 27348TIP3 H252944 1.705 11.783 12.830 3.8527 -0.6858 0.5303 27349TIP3 OH252945 7.952 0.199 10.667 -0.0348 -0.2483 0.0759 27349TIP3 H152946 7.864 0.205 10.704 -0.0964 0.6159 -0.1764 27349TIP3 H252947 7.955 0.271 10.604 0.6432 -0.6582 -0.3636 27350TIP3 OH252948 5.934 8.542 13.043 0.2762 0.0136 0.0958 27350TIP3 H152949 6.020 8.558 13.082 -0.1868 3.5697 0.0063 27350TIP3 H252950 5.952 8.487 12.967 1.9987 -1.8635 1.7468 27351TIP3 OH252951 3.038 7.539 5.759 -0.2754 -0.1864 -0.4732 27351TIP3 H152952 2.945 7.521 5.774 -1.0898 2.3507 -1.9301 27351TIP3 H252953 3.061 7.605 5.824 -0.1684 0.9525 -1.6407 27352TIP3 OH252954 0.347 1.259 2.102 -0.4363 -0.0489 -0.7192 27352TIP3 H152955 0.306 1.275 2.186 -0.6105 -1.0571 -0.6114 27352TIP3 H252956 0.430 1.308 2.106 -0.8099 0.5575 -0.2825 27353TIP3 OH252957 0.599 6.091 5.180 -1.0054 0.3270 0.0233 27353TIP3 H152958 0.513 6.049 5.177 -0.8837 0.1013 -0.2907 27353TIP3 H252959 0.651 6.046 5.114 -0.4082 -0.0573 0.7376 27354TIP3 OH252960 6.322 1.296 9.020 -0.2826 0.0456 -0.4432 27354TIP3 H152961 6.319 1.391 9.034 0.7419 -0.1739 1.8201 27354TIP3 H252962 6.404 1.269 9.062 -1.5063 -2.0608 0.7606 27355TIP3 OH252963 7.607 11.447 10.022 0.3991 1.2377 0.7944 27355TIP3 H152964 7.531 11.411 9.977 1.9751 -1.1030 -0.1608 27355TIP3 H252965 7.580 11.454 10.114 -1.0997 0.9357 0.4018 27356TIP3 OH252966 9.774 10.375 9.897 -0.3797 -0.0590 0.0702 27356TIP3 H152967 9.825 10.445 9.856 -2.1633 0.5286 -1.2776 27356TIP3 H252968 9.760 10.312 9.827 0.8782 -1.6242 1.1729 27357TIP3 OH252969 4.440 7.343 12.536 0.0116 0.4228 0.5571 27357TIP3 H152970 4.472 7.257 12.563 -1.1927 -0.1220 0.3342 27357TIP3 H252971 4.413 7.331 12.445 2.0248 1.6866 -0.2773 27358TIP3 OH252972 8.988 7.757 2.044 -0.0768 0.0514 0.4759 27358TIP3 H152973 8.897 7.781 2.027 0.1880 -0.4609 -1.9983 27358TIP3 H252974 8.982 7.674 2.091 -0.9190 -0.7186 -0.9171 27359TIP3 OH252975 1.025 8.022 12.253 0.0538 0.0148 -0.2271 27359TIP3 H152976 0.989 7.987 12.171 -0.1921 1.4506 -0.7595 27359TIP3 H252977 0.950 8.057 12.300 0.4040 0.7726 -0.2055 27360TIP3 OH252978 4.489 5.810 4.357 0.3931 0.7277 0.4656 27360TIP3 H152979 4.451 5.726 4.385 -0.9301 2.2333 3.6597 27360TIP3 H252980 4.440 5.832 4.277 2.2402 -2.3735 -1.7759 27361TIP3 OH252981 10.098 8.571 13.455 -0.4655 -0.5709 0.2017 27361TIP3 H152982 10.010 8.566 13.493 -0.7136 -1.2015 -0.4367 27361TIP3 H252983 10.155 8.588 13.530 -0.8399 -2.6076 0.9991 27362TIP3 OH252984 11.640 3.532 4.106 -0.1581 -0.4822 -0.9197 27362TIP3 H152985 11.658 3.439 4.092 -0.6092 -0.2751 -3.3027 27362TIP3 H252986 11.567 3.551 4.048 -2.6819 0.5912 2.2649 27363TIP3 OH252987 7.303 2.294 13.846 0.1522 0.1241 -0.3757 27363TIP3 H152988 7.387 2.251 13.856 -1.0489 -2.2491 0.3367 27363TIP3 H252989 7.281 2.326 13.934 -0.1457 -0.2109 -0.3247 27364TIP3 OH252990 1.625 7.729 10.385 0.3781 0.3703 -0.0338 27364TIP3 H152991 1.678 7.651 10.370 -0.1013 0.2138 -1.0467 27364TIP3 H252992 1.552 7.699 10.439 -0.6405 -0.2789 -1.6822 27365TIP3 OH252993 0.736 1.192 12.923 0.9693 0.1081 -0.6360 27365TIP3 H152994 0.727 1.125 12.856 0.4967 -0.4147 -0.0631 27365TIP3 H252995 0.728 1.144 13.006 -3.0796 1.2853 -0.1486 27366TIP3 OH252996 6.557 1.858 13.115 0.1571 -0.7710 0.2909 27366TIP3 H152997 6.594 1.897 13.036 -0.1041 0.1062 0.5857 27366TIP3 H252998 6.618 1.789 13.139 0.9481 -0.1535 0.0847 27367TIP3 OH252999 2.489 3.340 0.600 -0.1965 0.1591 0.3893 27367TIP3 H153000 2.437 3.342 0.681 1.1479 1.0133 1.2802 27367TIP3 H253001 2.444 3.401 0.542 -0.6389 0.2737 0.8403 27368TIP3 OH253002 5.365 5.432 13.258 -0.1619 1.2987 0.0816 27368TIP3 H153003 5.448 5.390 13.236 0.7681 2.8606 0.4353 27368TIP3 H253004 5.301 5.362 13.255 0.6829 0.5015 -2.8319 27369TIP3 OH253005 3.213 5.870 2.484 0.2485 -0.1933 -0.1851 27369TIP3 H153006 3.283 5.881 2.548 -1.0918 -0.2133 1.3485 27369TIP3 H253007 3.257 5.876 2.399 1.7324 2.4057 0.6694 27370TIP3 OH253008 4.240 0.215 1.622 0.0951 0.0803 0.1497 27370TIP3 H153009 4.173 0.207 1.555 -0.6491 3.2473 0.3415 27370TIP3 H253010 4.192 0.239 1.702 1.0534 -2.5564 1.6398 27371TIP3 OH253011 0.861 4.357 5.807 0.3430 -0.1175 0.3533 27371TIP3 H153012 0.950 4.383 5.830 0.5435 -0.0579 -0.4645 27371TIP3 H253013 0.822 4.331 5.890 0.2234 2.4773 1.2157 27372TIP3 OH253014 4.901 3.689 10.544 0.1443 -0.3361 -0.6979 27372TIP3 H153015 4.990 3.709 10.514 0.2924 -0.0099 -0.0657 27372TIP3 H253016 4.908 3.602 10.583 0.5634 0.3211 0.7843 27373TIP3 OH253017 7.066 1.918 4.328 0.2351 0.6871 -0.4143 27373TIP3 H153018 7.072 1.866 4.248 2.2228 -0.3089 0.3050 27373TIP3 H253019 6.974 1.912 4.354 -0.0634 -0.5324 -1.6203 27374TIP3 OH253020 6.771 1.368 3.027 -0.4548 -0.6027 0.0515 27374TIP3 H153021 6.793 1.373 3.120 -2.3689 -1.6130 0.6242 27374TIP3 H253022 6.731 1.452 3.007 0.3614 -0.2152 -0.0008 27375TIP3 OH253023 8.800 11.634 3.218 -0.0847 -0.2543 -0.0885 27375TIP3 H153024 8.718 11.610 3.175 -0.5385 1.7633 -0.4363 27375TIP3 H253025 8.798 11.729 3.223 2.5998 -0.0636 -0.8642 27376TIP3 OH253026 2.857 8.436 3.586 -0.2538 0.7220 -0.4056 27376TIP3 H153027 2.863 8.531 3.589 0.0780 0.7559 -1.5372 27376TIP3 H253028 2.943 8.408 3.553 -0.8407 0.1382 -1.4948 27377TIP3 OH253029 1.358 0.532 11.695 -0.1910 -0.1920 0.5828 27377TIP3 H153030 1.432 0.529 11.756 0.4827 -1.4564 -0.2697 27377TIP3 H253031 1.368 0.616 11.650 2.6030 -1.5945 -1.7240 27378TIP3 OH253032 0.975 11.885 11.748 0.5305 -0.2949 -0.0875 27378TIP3 H153033 0.965 11.811 11.689 0.0941 0.8658 -1.5188 27378TIP3 H253034 1.068 11.888 11.767 0.7075 -0.5674 -0.8752 27379TIP3 OH253035 11.820 3.255 2.938 0.3699 -0.2007 0.3747 27379TIP3 H153036 11.875 3.211 2.874 3.6130 0.9600 2.1446 27379TIP3 H253037 11.832 3.205 3.018 -0.4562 0.6358 1.0387 27380TIP3 OH253038 2.328 10.553 14.324 -0.0173 -0.7222 -0.8927 27380TIP3 H153039 2.242 10.546 14.366 -0.1013 -1.4186 -1.1607 27380TIP3 H253040 2.318 10.507 14.241 0.2072 0.4676 -1.6007 27381TIP3 OH253041 11.116 4.213 12.521 -0.5865 -0.5867 0.3459 27381TIP3 H153042 11.135 4.273 12.449 -1.6346 -0.6846 -0.0221 27381TIP3 H253043 11.099 4.129 12.479 -0.9305 -0.7143 0.7357 27382TIP3 OH253044 6.096 2.516 9.272 -0.4375 -0.3045 0.0160 27382TIP3 H153045 6.183 2.483 9.297 0.3348 1.8745 0.4864 27382TIP3 H253046 6.103 2.531 9.178 -0.7922 -1.4257 -0.1997 27383TIP3 OH253047 9.357 2.637 0.201 0.1487 -0.0592 -0.7158 27383TIP3 H153048 9.398 2.661 0.284 0.4834 0.5134 -1.0500 27383TIP3 H253049 9.418 2.666 0.134 -0.0843 -0.5924 -1.1680 27384TIP3 OH253050 2.983 11.541 13.706 0.2557 0.1775 0.0458 27384TIP3 H153051 2.890 11.524 13.718 0.0127 1.5207 0.2780 27384TIP3 H253052 2.996 11.538 13.611 0.2899 -1.3909 0.0714 27385TIP3 OH253053 4.528 2.395 0.260 0.3782 -0.5192 -0.3354 27385TIP3 H153054 4.546 2.332 0.190 2.0082 -1.0555 0.4927 27385TIP3 H253055 4.512 2.477 0.215 0.6563 -1.0134 -1.3736 27386TIP3 OH253056 7.381 11.372 10.841 0.2714 -0.4683 0.1059 27386TIP3 H153057 7.331 11.439 10.793 1.6988 0.2395 -0.4747 27386TIP3 H253058 7.317 11.329 10.896 -0.8798 0.7467 -0.2232 27387TIP3 OH253059 11.306 4.737 15.276 0.3138 0.1642 -0.0414 27387TIP3 H153060 11.341 4.783 15.199 -1.9983 -1.1602 -1.9962 27387TIP3 H253061 11.298 4.806 15.342 -0.0545 1.9265 -1.8084 27388TIP3 OH253062 4.154 4.259 10.946 -0.2892 -0.3047 -0.3381 27388TIP3 H153063 4.112 4.345 10.949 -0.8383 -0.5867 1.7852 27388TIP3 H253064 4.082 4.198 10.930 -0.1567 -0.5068 -0.1618 27389TIP3 OH253065 0.415 4.996 2.499 -0.1169 -0.1112 -0.0699 27389TIP3 H153066 0.364 4.981 2.419 1.4931 0.3754 -1.2479 27389TIP3 H253067 0.365 5.061 2.548 -1.0581 -0.3020 -0.7455 27390TIP3 OH253068 11.925 5.463 14.364 -0.0252 0.1783 -0.3388 27390TIP3 H153069 11.881 5.539 14.325 -1.2579 -0.5211 -0.3611 27390TIP3 H253070 11.875 5.388 14.332 0.4035 -0.5590 0.6894 27391TIP3 OH253071 0.124 3.692 14.245 0.1089 -0.1582 -0.4809 27391TIP3 H153072 0.075 3.709 14.326 -1.2067 -1.3583 -0.9944 27391TIP3 H253073 0.128 3.596 14.239 1.3659 -0.0842 -1.1612 27392TIP3 OH253074 3.326 0.916 14.429 -0.4434 0.4291 -0.3363 27392TIP3 H153075 3.356 0.980 14.364 -1.4892 1.0993 -0.1726 27392TIP3 H253076 3.231 0.918 14.422 -0.4995 -1.3699 -0.5620 27393TIP3 OH253077 5.772 0.765 5.000 0.7301 0.1719 -0.0671 27393TIP3 H153078 5.704 0.822 5.035 0.7077 1.3518 -1.8923 27393TIP3 H253079 5.763 0.683 5.049 -1.9894 0.2976 -0.2564 27394TIP3 OH253080 8.506 11.243 11.894 0.1167 -0.4378 0.4180 27394TIP3 H153081 8.411 11.257 11.888 0.0982 -0.8016 -0.2209 27394TIP3 H253082 8.515 11.147 11.898 0.5593 -0.5369 -1.7987 27395TIP3 OH253083 4.788 4.070 12.464 0.0418 -0.2147 -0.1636 27395TIP3 H153084 4.790 4.106 12.376 1.2702 -0.8412 -0.4040 27395TIP3 H253085 4.803 4.146 12.521 1.5068 -0.1420 -0.6172 27396TIP3 OH253086 2.187 9.751 4.290 0.4779 -0.2211 -0.4622 27396TIP3 H153087 2.119 9.816 4.277 2.0092 1.1709 -1.9550 27396TIP3 H253088 2.172 9.686 4.222 -1.5718 -2.0387 1.5484 27397TIP3 OH253089 12.086 7.952 14.790 0.2492 0.0116 0.0261 27397TIP3 H153090 12.038 8.032 14.811 2.1714 2.0215 -2.4323 27397TIP3 H253091 12.018 7.887 14.773 -1.3835 0.9541 2.4228 27398TIP3 OH253092 1.049 7.894 10.599 -0.3251 0.1301 -0.0013 27398TIP3 H153093 1.009 7.969 10.641 -0.7885 0.9577 -1.8167 27398TIP3 H253094 1.142 7.917 10.591 -0.3790 0.3036 -0.1223 27399TIP3 OH253095 0.904 9.264 15.068 0.1359 -0.1422 -0.4314 27399TIP3 H153096 0.894 9.310 15.152 -1.6482 -0.6943 -0.3070 27399TIP3 H253097 0.970 9.197 15.086 1.4054 1.1497 -0.1043 27400TIP3 OH253098 4.462 9.659 2.281 -0.0552 -0.0688 0.1849 27400TIP3 H153099 4.441 9.565 2.282 -2.6368 0.4149 -0.6219 27400TIP3 H253100 4.495 9.675 2.193 2.1406 -0.4901 0.8787 27401TIP3 OH253101 7.718 5.454 14.792 -0.2322 0.2036 -0.2373 27401TIP3 H153102 7.666 5.435 14.714 1.7355 -0.4122 -1.4879 27401TIP3 H253103 7.748 5.369 14.823 0.4005 0.5598 0.1657 27402TIP3 OH253104 1.630 11.329 1.890 0.1452 -0.2330 -0.0088 27402TIP3 H153105 1.546 11.285 1.880 -0.0063 0.2683 -0.9680 27402TIP3 H253106 1.694 11.263 1.863 0.0328 -0.4214 0.1757 27403TIP3 OH253107 5.603 5.779 12.389 -0.0503 -0.8257 0.2302 27403TIP3 H153108 5.583 5.720 12.316 1.8495 -0.5119 -0.6300 27403TIP3 H253109 5.698 5.769 12.402 0.4455 2.2943 -0.2439 27404TIP3 OH253110 1.995 5.993 5.865 -0.1123 -0.0819 0.1040 27404TIP3 H153111 1.957 6.081 5.870 1.0400 0.4260 0.1047 27404TIP3 H253112 1.961 5.947 5.942 -0.6425 0.3777 0.1510 27405TIP3 OH253113 4.251 10.281 6.108 0.4738 -0.4458 0.1249 27405TIP3 H153114 4.290 10.201 6.073 -0.3482 -1.1635 0.8124 27405TIP3 H253115 4.280 10.284 6.199 -0.2534 -0.4681 0.3625 27406TIP3 OH253116 0.038 0.278 11.726 0.2884 -0.1027 -0.1086 27406TIP3 H153117 0.131 0.287 11.707 0.9679 2.9656 3.5693 27406TIP3 H253118 0.034 0.236 11.812 -1.7176 0.3207 0.0710 27407TIP3 OH253119 7.874 8.460 9.742 0.2364 -0.0970 0.1636 27407TIP3 H153120 7.969 8.463 9.730 0.4652 0.1013 1.7360 27407TIP3 H253121 7.862 8.411 9.823 -0.9521 0.7592 0.5353 27408TIP3 OH253122 3.552 7.861 0.960 0.1646 -0.1396 -0.3455 27408TIP3 H153123 3.502 7.875 1.041 1.3331 0.4117 0.3020 27408TIP3 H253124 3.624 7.924 0.965 0.3270 -0.1835 -1.7710 27409TIP3 OH253125 11.777 3.577 1.593 -0.1482 -0.3292 -0.2612 27409TIP3 H153126 11.723 3.636 1.645 -0.4979 -2.1098 1.5051 27409TIP3 H253127 11.720 3.549 1.522 -0.8931 -0.6559 0.4595 27410TIP3 OH253128 5.829 1.977 4.932 -0.3468 -0.0941 -0.4431 27410TIP3 H153129 5.853 1.885 4.921 1.0924 0.0368 1.1447 27410TIP3 H253130 5.771 1.977 5.009 0.3370 0.4013 0.0824 27411TIP3 OH253131 7.604 8.857 12.466 -0.5689 0.1454 -0.1686 27411TIP3 H153132 7.558 8.894 12.541 1.2262 1.6098 0.2576 27411TIP3 H253133 7.540 8.860 12.395 -2.2215 -1.0438 1.1842 27412TIP3 OH253134 10.799 3.716 11.985 0.5484 0.0814 0.0414 27412TIP3 H153135 10.853 3.654 12.033 -0.2035 -1.0945 -0.5603 27412TIP3 H253136 10.861 3.778 11.947 1.5769 -1.5662 -1.1249 27413TIP3 OH253137 3.963 1.559 14.050 -0.0619 0.0434 0.8822 27413TIP3 H153138 3.966 1.620 13.976 -1.4495 -0.0600 0.6970 27413TIP3 H253139 3.974 1.614 14.127 -1.5772 0.6271 0.7324 27414TIP3 OH253140 2.068 2.653 13.016 0.4259 -1.0867 0.0537 27414TIP3 H153141 2.134 2.586 12.998 0.4326 -1.5939 1.8004 27414TIP3 H253142 2.005 2.644 12.945 2.7910 0.2565 -2.4229 27415TIP3 OH253143 8.658 0.029 11.524 0.7272 0.6294 -0.4520 27415TIP3 H153144 8.716 0.030 11.600 -0.3958 -0.7656 0.4874 27415TIP3 H253145 8.571 0.013 11.560 0.0544 0.6373 -1.9744 27416TIP3 OH253146 9.787 10.468 1.852 0.6262 -0.3319 -0.5861 27416TIP3 H153147 9.786 10.413 1.931 1.9084 -0.4262 -0.6159 27416TIP3 H253148 9.828 10.414 1.785 -0.1633 -0.1328 -1.2460 27417TIP3 OH253149 7.566 0.581 11.725 -0.1798 0.4480 0.7313 27417TIP3 H153150 7.562 0.611 11.816 0.1527 -1.6132 1.4923 27417TIP3 H253151 7.605 0.653 11.677 0.0429 1.4196 2.3099 27418TIP3 OH253152 1.933 3.241 14.980 0.0175 -0.2179 0.1745 27418TIP3 H153153 1.976 3.327 14.985 -2.9919 1.3435 2.5909 27418TIP3 H253154 1.945 3.204 15.068 -1.0087 -1.0108 -0.0033 27419TIP3 OH253155 4.910 3.842 11.504 -0.3231 -0.1987 -0.3964 27419TIP3 H153156 4.891 3.749 11.495 -0.6119 -0.0746 -1.1391 27419TIP3 H253157 5.005 3.847 11.516 -0.1059 -0.5144 -1.7712 27420TIP3 OH253158 10.613 8.729 10.681 0.0270 -0.2384 -0.3015 27420TIP3 H153159 10.599 8.766 10.594 0.4391 -1.3417 -0.8578 27420TIP3 H253160 10.707 8.710 10.684 0.2199 0.7717 0.7991 27421TIP3 OH253161 11.102 4.848 12.098 0.2591 0.3854 -0.0619 27421TIP3 H153162 11.110 4.927 12.151 1.1576 0.6339 -0.5571 27421TIP3 H253163 11.012 4.818 12.113 0.0420 1.2693 0.4439 27422TIP3 OH253164 3.329 9.068 15.138 -0.1922 0.0180 -0.4701 27422TIP3 H153165 3.407 9.122 15.124 -0.3396 -0.0824 -1.8485 27422TIP3 H253166 3.359 8.978 15.124 -0.5249 -0.0295 -0.9000 27423TIP3 OH253167 5.675 8.611 10.223 -0.1475 -0.1020 0.6043 27423TIP3 H153168 5.658 8.518 10.207 1.4795 -0.2367 -0.6020 27423TIP3 H253169 5.745 8.633 10.162 0.9153 1.4175 2.2895 27424TIP3 OH253170 9.120 9.900 10.209 0.3503 -0.1249 0.0600 27424TIP3 H153171 9.076 9.980 10.182 -0.0456 -0.7507 -1.2003 27424TIP3 H253172 9.210 9.927 10.228 0.6146 0.3949 -1.7426 27425TIP3 OH253173 0.479 4.240 0.605 0.1974 -0.1578 -0.0595 27425TIP3 H153174 0.410 4.287 0.556 0.3363 -0.9820 -1.0801 27425TIP3 H253175 0.439 4.156 0.627 0.6142 -0.3292 0.0359 27426TIP3 OH253176 5.266 10.227 12.168 -0.2712 1.1930 0.4377 27426TIP3 H153177 5.202 10.239 12.097 -0.8209 -0.9100 0.5256 27426TIP3 H253178 5.347 10.263 12.133 -1.2799 3.2183 0.0291 27427TIP3 OH253179 1.310 10.592 1.606 -0.4946 0.2586 0.1921 27427TIP3 H153180 1.324 10.613 1.698 -1.1425 -1.1200 0.6257 27427TIP3 H253181 1.397 10.575 1.572 -0.1804 1.4182 0.3651 27428TIP3 OH253182 8.567 2.968 0.743 -0.2596 -0.6169 -0.0878 27428TIP3 H153183 8.550 2.906 0.672 0.4973 0.1210 -0.9196 27428TIP3 H253184 8.487 2.964 0.797 -1.8050 0.4065 -2.1608 27429TIP3 OH253185 1.132 5.924 5.457 -0.2873 -0.0813 0.0875 27429TIP3 H153186 1.148 6.015 5.430 1.5819 -0.2443 0.4830 27429TIP3 H253187 1.152 5.873 5.379 0.9827 -0.2761 0.5134 27430TIP3 OH253188 0.308 5.173 6.330 -0.6019 -0.1436 0.1330 27430TIP3 H153189 0.287 5.080 6.318 1.4430 -0.6338 0.0328 27430TIP3 H253190 0.370 5.193 6.259 2.1311 0.1829 2.4417 27431TIP3 OH253191 10.235 1.886 4.324 -0.1387 0.4977 0.2270 27431TIP3 H153192 10.299 1.941 4.278 0.8821 -0.7611 0.0805 27431TIP3 H253193 10.283 1.806 4.344 -0.4874 1.0430 3.7085 27432TIP3 OH253194 11.824 7.869 0.343 -0.0603 -0.2659 0.3330 27432TIP3 H153195 11.865 7.955 0.342 1.1371 -0.8009 -1.3985 27432TIP3 H253196 11.735 7.884 0.314 0.2498 0.3501 -0.3118 27433TIP3 OH253197 3.478 11.007 6.535 -0.1997 -0.2706 0.2734 27433TIP3 H153198 3.484 11.063 6.612 2.2303 -0.6436 0.4182 27433TIP3 H253199 3.482 11.068 6.461 2.2693 -0.1243 0.4348 27434TIP3 OH253200 11.089 8.792 12.757 1.0137 -0.2086 0.1303 27434TIP3 H153201 11.134 8.872 12.729 -2.4369 1.7471 -0.4737 27434TIP3 H253202 11.104 8.789 12.852 0.4243 1.8108 0.3489 27435TIP3 OH253203 2.271 9.888 0.484 0.3408 -0.6292 0.4494 27435TIP3 H153204 2.249 9.981 0.485 0.2989 -0.6356 0.2340 27435TIP3 H253205 2.359 9.884 0.445 0.5463 -0.6391 0.9031 27436TIP3 OH253206 0.378 1.584 15.387 -0.6521 0.3293 0.4593 27436TIP3 H153207 0.393 1.678 15.389 -2.0679 0.5618 1.4759 27436TIP3 H253208 0.284 1.574 15.400 -0.5835 -1.2179 -0.0043 27437TIP3 OH253209 10.729 2.090 10.773 -0.6689 -0.0927 -0.1845 27437TIP3 H153210 10.815 2.061 10.744 -0.3505 -0.1460 0.7800 27437TIP3 H253211 10.679 2.009 10.786 -0.4158 -0.1363 0.5790 27438TIP3 OH253212 4.851 8.918 12.650 -0.1814 0.0406 -0.0774 27438TIP3 H153213 4.814 8.967 12.576 -1.1455 2.8960 2.0969 27438TIP3 H253214 4.776 8.894 12.704 0.5441 -1.5346 0.2902 27439TIP3 OH253215 6.480 6.422 0.546 -0.0754 0.0117 -0.6268 27439TIP3 H153216 6.490 6.337 0.590 2.8708 0.0689 -0.9725 27439TIP3 H253217 6.395 6.454 0.575 0.3577 -1.3510 2.5713 27440TIP3 OH253218 3.133 0.178 3.986 0.6007 -0.2355 0.0155 27440TIP3 H153219 3.126 0.139 3.899 -0.3002 -1.5839 0.6517 27440TIP3 H253220 3.052 0.152 4.030 1.1966 0.1242 1.3681 27441TIP3 OH253221 5.873 11.174 10.449 0.6266 -0.1279 0.8373 27441TIP3 H153222 5.879 11.098 10.507 0.0039 -1.6705 -1.0039 27441TIP3 H253223 5.784 11.207 10.462 -0.2222 -1.6962 -0.5960 27442TIP3 OH253224 8.921 8.940 10.798 -0.0121 -0.2180 0.1569 27442TIP3 H153225 8.924 8.844 10.803 1.5242 -0.1777 0.4978 27442TIP3 H253226 8.835 8.963 10.832 -0.2212 -1.4588 0.5134 27443TIP3 OH253227 3.607 11.339 4.834 0.0220 -0.9274 0.3910 27443TIP3 H153228 3.550 11.395 4.781 1.3377 0.7507 0.6690 27443TIP3 H253229 3.620 11.261 4.780 -1.1591 -0.6008 -0.3972 27444TIP3 OH253230 3.883 4.272 9.644 -0.5475 -0.2750 0.3049 27444TIP3 H153231 3.856 4.201 9.702 -0.1666 0.1195 0.9679 27444TIP3 H253232 3.803 4.293 9.595 -0.9487 -0.4262 0.8740 27445TIP3 OH253233 4.706 2.086 10.891 0.4134 0.1369 -0.3016 27445TIP3 H153234 4.626 2.137 10.883 0.8113 0.9213 0.4613 27445TIP3 H253235 4.686 2.019 10.957 0.2519 0.0500 -0.4399 27446TIP3 OH253236 4.910 8.811 0.696 -0.1581 0.3408 0.0897 27446TIP3 H153237 4.910 8.907 0.692 -1.1241 0.3253 -0.7570 27446TIP3 H253238 4.830 8.789 0.743 0.8174 -0.0464 1.6511 27447TIP3 OH253239 9.527 10.752 0.161 0.0465 -0.2861 0.7980 27447TIP3 H153240 9.578 10.716 0.088 -0.0655 1.0177 0.0310 27447TIP3 H253241 9.485 10.676 0.201 0.1122 -1.0406 -0.5043 27448TIP3 OH253242 9.177 0.179 2.560 -0.2212 -0.4912 0.3256 27448TIP3 H153243 9.124 0.254 2.586 1.4936 0.6154 0.8060 27448TIP3 H253244 9.144 0.156 2.473 -0.3625 1.2518 -0.1291 27449TIP3 OH253245 10.236 11.928 10.640 0.7755 0.4822 -0.0179 27449TIP3 H153246 10.317 11.912 10.592 0.9071 -0.1142 0.3947 27449TIP3 H253247 10.179 11.854 10.616 0.4679 0.7319 -0.0648 27450TIP3 OH253248 2.877 0.345 14.921 0.6338 -0.1711 0.0953 27450TIP3 H153249 2.937 0.418 14.934 0.6002 0.4378 -2.5098 27450TIP3 H253250 2.924 0.285 14.863 -1.0418 0.1570 -1.7208 27451TIP3 OH253251 8.023 1.613 11.564 -0.3723 0.2382 -0.4779 27451TIP3 H153252 8.107 1.642 11.528 0.2738 -0.5914 0.3375 27451TIP3 H253253 8.022 1.645 11.654 0.3350 -2.0819 0.4431 27452TIP3 OH253254 3.160 2.072 4.902 -0.3409 0.3046 -0.8514 27452TIP3 H153255 3.149 2.165 4.922 2.5768 1.0622 -2.2184 27452TIP3 H253256 3.103 2.056 4.826 -0.2341 1.2154 -1.1296 27453TIP3 OH253257 7.255 0.715 3.229 0.4629 0.3773 -0.1116 27453TIP3 H153258 7.191 0.703 3.158 0.3703 -3.0470 0.3717 27453TIP3 H253259 7.340 0.710 3.185 0.4184 1.4579 -0.3369 27454TIP3 OH253260 7.982 1.223 13.543 0.2219 -0.2006 -0.4332 27454TIP3 H153261 7.932 1.173 13.478 -0.5252 1.4379 -1.1875 27454TIP3 H253262 8.065 1.243 13.499 1.1259 -1.9308 0.3935 27455TIP3 OH253263 1.782 0.097 10.425 0.0495 -0.1954 0.3777 27455TIP3 H153264 1.720 0.076 10.355 -2.0109 -1.2498 2.3796 27455TIP3 H253265 1.867 0.073 10.390 -0.9905 -1.3521 -1.5019 27456TIP3 OH253266 11.459 2.223 9.443 0.5209 0.2199 0.0179 27456TIP3 H153267 11.435 2.311 9.415 -1.8528 -0.2932 0.3029 27456TIP3 H253268 11.509 2.187 9.369 2.2480 2.0433 0.2294 27457TIP3 OH253269 1.035 8.960 12.359 -0.3462 0.2130 -0.0029 27457TIP3 H153270 1.128 8.938 12.362 0.0055 1.2332 -1.9385 27457TIP3 H253271 1.031 9.051 12.388 -0.6296 0.4174 -0.6584 27458TIP3 OH253272 9.861 11.511 3.394 -0.0069 0.5534 -0.1686 27458TIP3 H153273 9.792 11.453 3.426 1.2787 -0.9664 -0.0075 27458TIP3 H253274 9.934 11.452 3.374 1.5099 2.1711 0.3786 27459TIP3 OH253275 2.519 10.011 11.186 0.2588 -0.5099 0.0309 27459TIP3 H153276 2.538 9.980 11.275 -0.6279 -0.5208 0.2291 27459TIP3 H253277 2.605 10.021 11.145 0.6398 -3.3434 -0.0983 27460TIP3 OH253278 5.209 9.999 10.788 0.4280 -0.2287 -0.1084 27460TIP3 H153279 5.231 10.081 10.743 0.4174 -1.6973 -3.0801 27460TIP3 H253280 5.159 10.026 10.865 -1.6589 2.5335 -2.1926 27461TIP3 OH253281 11.552 11.466 2.549 0.4430 -0.3211 -0.7271 27461TIP3 H153282 11.467 11.493 2.515 1.0316 0.3421 -1.7350 27461TIP3 H253283 11.549 11.489 2.642 0.2748 1.6799 -1.1725 27462TIP3 OH253284 6.187 5.569 5.899 0.3393 -0.1613 0.4560 27462TIP3 H153285 6.241 5.538 5.826 -0.1232 0.0015 0.0427 27462TIP3 H253286 6.245 5.564 5.975 0.0458 -2.9115 0.6036 27463TIP3 OH253287 11.895 2.571 11.592 0.0585 0.1586 0.2152 27463TIP3 H153288 11.960 2.625 11.548 1.4676 -1.4517 0.2372 27463TIP3 H253289 11.908 2.588 11.685 1.1483 -0.8603 0.2761 27464TIP3 OH253290 5.161 4.418 10.565 0.2217 0.5387 -0.0603 27464TIP3 H153291 5.093 4.391 10.503 1.3749 -0.4025 -0.9564 27464TIP3 H253292 5.153 4.356 10.638 -1.2996 1.7993 0.9163 27465TIP3 OH253293 2.748 9.567 1.909 -0.1758 0.3886 -0.2114 27465TIP3 H153294 2.654 9.566 1.927 -0.5797 0.1774 -2.1653 27465TIP3 H253295 2.785 9.620 1.980 -1.8434 1.0936 0.1731 27466TIP3 OH253296 8.533 2.651 10.184 0.2465 -0.7087 -0.3771 27466TIP3 H153297 8.565 2.684 10.268 2.5530 -0.0267 -1.4519 27466TIP3 H253298 8.592 2.689 10.119 -0.6311 -2.3146 -2.2133 27467TIP3 OH253299 10.360 9.090 3.523 -0.1909 -0.0012 0.3763 27467TIP3 H153300 10.413 9.100 3.602 -0.7560 0.0292 0.7561 27467TIP3 H253301 10.273 9.067 3.556 0.0236 -1.9145 -0.2913 27468TIP3 OH253302 9.338 1.650 13.721 0.9329 0.2361 -0.0554 27468TIP3 H153303 9.319 1.682 13.633 1.9047 -0.4454 -0.5274 27468TIP3 H253304 9.432 1.662 13.732 0.7059 1.0460 1.2107 27469TIP3 OH253305 12.014 8.653 14.145 -0.5489 0.0036 -0.3540 27469TIP3 H153306 12.079 8.593 14.182 1.0524 1.2195 -1.0727 27469TIP3 H253307 12.040 8.665 14.054 -0.4614 2.2062 -0.0965 27470TIP3 OH253308 4.723 4.097 13.411 0.3576 -0.3930 -0.0579 27470TIP3 H153309 4.688 4.021 13.458 0.0381 -1.3891 -1.8364 27470TIP3 H253310 4.792 4.061 13.356 0.2373 0.6210 -0.8908 27471TIP3 OH253311 8.286 9.232 0.861 0.1755 -0.1007 0.0834 27471TIP3 H153312 8.340 9.260 0.787 1.8707 -1.7639 0.6009 27471TIP3 H253313 8.232 9.162 0.824 -0.1208 0.1427 0.0555 27472TIP3 OH253314 8.940 5.647 14.295 -0.0404 -0.6639 -0.2695 27472TIP3 H153315 9.019 5.698 14.276 -0.9852 1.1010 0.3203 27472TIP3 H253316 8.932 5.650 14.390 0.1962 -2.4788 -0.1560 27473TIP3 OH253317 4.994 3.566 12.488 -0.1127 0.2957 -0.1685 27473TIP3 H153318 4.957 3.600 12.570 1.7889 0.4155 0.6859 27473TIP3 H253319 5.004 3.643 12.433 -2.2203 0.0983 -0.9020 27474TIP3 OH253320 3.685 6.082 15.383 0.0131 -0.0106 0.2796 27474TIP3 H153321 3.696 6.116 15.294 -1.9624 0.7874 0.2884 27474TIP3 H253322 3.593 6.055 15.387 0.0727 -0.0550 2.0741 27475TIP3 OH253323 11.144 3.456 0.991 -0.0183 -0.5838 -0.4000 27475TIP3 H153324 11.165 3.457 1.085 -2.2455 0.2486 0.1752 27475TIP3 H253325 11.053 3.425 0.988 0.8200 -3.0955 -2.5416 27476TIP3 OH253326 10.450 7.470 10.479 -0.2600 0.2064 0.1319 27476TIP3 H153327 10.488 7.515 10.403 -0.1381 -0.4887 -0.2292 27476TIP3 H253328 10.518 7.408 10.505 -1.1030 -1.0213 -0.4872 27477TIP3 OH253329 3.532 1.472 9.854 0.1032 -0.7860 0.4578 27477TIP3 H153330 3.609 1.488 9.908 -1.2173 0.2190 2.1299 27477TIP3 H253331 3.528 1.548 9.795 -0.6828 0.1979 1.7328 27478TIP3 OH253332 4.605 3.327 3.925 0.2065 0.4755 -0.1644 27478TIP3 H153333 4.524 3.276 3.932 -0.4656 1.6084 0.5230 27478TIP3 H253334 4.654 3.283 3.856 -1.2201 0.0863 -0.9713 27479TIP3 OH253335 12.001 11.886 3.410 0.1573 0.2632 -0.2768 27479TIP3 H153336 11.995 11.843 3.325 -2.2183 0.0595 -0.0825 27479TIP3 H253337 12.038 11.972 3.392 0.1244 0.0443 -1.4406 27480TIP3 OH253338 7.815 1.517 2.130 -0.3241 0.6256 0.4465 27480TIP3 H153339 7.726 1.514 2.167 -0.5977 0.6962 -0.1884 27480TIP3 H253340 7.801 1.522 2.035 0.3630 0.5057 0.3347 27481TIP3 OH253341 4.800 3.548 0.255 -0.0006 0.1084 0.0224 27481TIP3 H153342 4.837 3.631 0.224 -2.1884 0.8241 -0.8400 27481TIP3 H253343 4.828 3.542 0.346 2.7903 0.2081 -0.7326 27482TIP3 OH253344 8.753 9.076 12.399 0.2575 -0.5311 -0.5522 27482TIP3 H153345 8.764 9.168 12.375 1.8995 -0.0040 1.8515 27482TIP3 H253346 8.835 9.053 12.443 0.2568 -3.4619 -1.8855 27483TIP3 OH253347 1.808 6.927 1.073 0.2784 -0.1491 0.2824 27483TIP3 H153348 1.775 6.948 1.161 0.5920 2.0676 -0.0672 27483TIP3 H253349 1.862 7.002 1.050 1.1465 -1.2328 -1.3650 27484TIP3 OH253350 11.499 10.697 5.764 0.4633 0.2089 0.4310 27484TIP3 H153351 11.504 10.605 5.741 1.1442 0.5844 -1.0524 27484TIP3 H253352 11.581 10.716 5.808 0.4319 0.1512 0.5124 27485TIP3 OH253353 1.373 2.723 0.564 0.2727 -0.3145 -0.1828 27485TIP3 H153354 1.332 2.661 0.504 -0.4034 0.1957 -0.2658 27485TIP3 H253355 1.432 2.775 0.510 1.3564 -1.3186 0.0085 27486TIP3 OH253356 10.860 7.153 0.312 0.1601 -0.1607 0.5919 27486TIP3 H153357 10.850 7.184 0.402 -0.6193 -0.2870 0.5616 27486TIP3 H253358 10.888 7.231 0.263 -0.8715 0.2889 0.6847 27487TIP3 OH253359 12.076 3.631 2.608 0.0504 0.2964 -0.1303 27487TIP3 H153360 12.069 3.702 2.671 0.5568 -0.0322 0.3104 27487TIP3 H253361 0.042 3.598 2.620 -0.5431 -1.1642 0.5010 27488TIP3 OH253362 5.956 11.366 12.390 -0.5751 0.1941 -0.0849 27488TIP3 H153363 5.996 11.446 12.355 -0.2701 0.0628 -0.0375 27488TIP3 H253364 6.029 11.317 12.427 -0.7533 -0.1487 -0.1883 27489TIP3 OH253365 3.993 2.226 3.493 0.4272 -0.3811 -0.3086 27489TIP3 H153366 3.999 2.208 3.399 -0.1769 3.0592 -1.1555 27489TIP3 H253367 4.066 2.285 3.510 -0.6115 0.5964 0.9247 27490TIP3 OH253368 5.846 4.280 15.086 0.7741 -0.2112 0.5139 27490TIP3 H153369 5.937 4.289 15.113 0.2781 1.8033 1.7938 27490TIP3 H253370 5.843 4.313 14.997 1.2264 0.2274 0.6568 27491TIP3 OH253371 11.997 8.034 4.789 -0.4508 -0.0712 0.1997 27491TIP3 H153372 12.019 7.971 4.721 -1.6856 -0.4643 0.1485 27491TIP3 H253373 11.967 7.981 4.863 -0.0759 0.3953 0.6986 27492TIP3 OH253374 8.550 0.686 4.467 -0.2951 -0.3328 -0.0904 27492TIP3 H153375 8.587 0.647 4.546 1.0983 1.0066 -0.0295 27492TIP3 H253376 8.582 0.632 4.396 -1.4207 -1.4512 0.2288 27493TIP3 OH253377 8.719 4.913 2.185 -0.5709 0.3134 0.1257 27493TIP3 H153378 8.701 4.967 2.261 -0.3797 0.3972 0.1121 27493TIP3 H253379 8.801 4.868 2.206 -0.2541 0.7113 -0.2317 27494TIP3 OH253380 11.593 7.690 10.428 0.5851 0.5037 -0.2542 27494TIP3 H153381 11.530 7.698 10.357 -0.3731 -1.7557 0.2538 27494TIP3 H253382 11.567 7.758 10.491 -2.3044 -1.1622 0.5545 27495TIP3 OH253383 3.067 12.093 14.093 0.0025 0.2489 0.6347 27495TIP3 H153384 3.018 12.063 14.170 -0.8001 -0.0827 0.0035 27495TIP3 H253385 3.158 12.070 14.113 -0.3467 -0.9352 0.9799 27496TIP3 OH253386 9.491 8.929 15.239 0.5751 0.3000 -0.2555 27496TIP3 H153387 9.468 9.012 15.282 -1.0184 -1.0775 1.7133 27496TIP3 H253388 9.413 8.904 15.190 0.2731 -0.9767 0.8065 27497TIP3 OH253389 8.871 3.110 14.335 -0.6751 -0.0096 -0.0133 27497TIP3 H153390 8.963 3.107 14.309 -1.0691 -0.1295 -1.4738 27497TIP3 H253391 8.873 3.102 14.430 0.9326 1.9629 0.1772 27498TIP3 OH253392 6.094 8.215 12.924 0.2321 0.1482 -0.2279 27498TIP3 H153393 6.106 8.155 12.850 -1.8918 -0.3625 -0.2325 27498TIP3 H253394 6.032 8.281 12.892 0.7217 1.0077 0.5311 27499TIP3 OH253395 0.578 8.700 12.225 -0.5226 0.3786 0.0717 27499TIP3 H153396 0.614 8.613 12.204 -1.3213 0.5091 -2.0399 27499TIP3 H253397 0.619 8.723 12.308 1.5932 -0.9875 -0.5104 27500TIP3 OH253398 6.996 6.219 13.397 -0.0312 -0.2532 0.1033 27500TIP3 H153399 6.956 6.264 13.323 -0.2881 1.1833 1.0729 27500TIP3 H253400 7.060 6.281 13.432 0.2455 -0.9847 0.9511 27501TIP3 OH253401 1.341 11.657 15.424 -0.1085 0.6668 0.0080 27501TIP3 H153402 1.260 11.614 15.450 0.1556 0.0221 -0.2148 27501TIP3 H253403 1.362 11.716 0.035 -0.4643 0.3998 0.3306 27502TIP3 OH253404 9.913 10.741 9.936 -0.6129 -0.7763 -0.3392 27502TIP3 H153405 9.989 10.690 9.907 -0.3229 0.7179 -2.4221 27502TIP3 H253406 9.840 10.706 9.885 -0.7229 -0.2036 -0.5799 27503TIP3 OH253407 0.790 7.796 4.143 -0.1368 -0.0224 0.3307 27503TIP3 H153408 0.852 7.782 4.072 -0.6210 -0.9944 0.0848 27503TIP3 H253409 0.721 7.731 4.128 -1.2752 1.0868 0.5386 27504TIP3 OH253410 8.005 11.001 12.845 -0.0514 0.5770 -0.4089 27504TIP3 H153411 8.080 11.035 12.796 0.3970 -1.1792 -1.0161 27504TIP3 H253412 7.954 10.952 12.781 -1.4851 1.3360 0.1083 27505TIP3 OH253413 1.594 7.789 14.037 -0.5733 0.5268 -0.4913 27505TIP3 H153414 1.589 7.713 13.980 1.4551 1.1356 -1.5910 27505TIP3 H253415 1.686 7.794 14.062 -0.7136 2.4088 -0.1719 27506TIP3 OH253416 4.819 10.452 12.171 -0.1695 -0.4261 -0.0490 27506TIP3 H153417 4.913 10.453 12.189 -0.6047 0.2465 2.5589 27506TIP3 H253418 4.781 10.505 12.241 -2.3989 0.3874 -1.7776 27507TIP3 OH253419 9.674 3.072 12.615 -0.3513 0.0436 -0.3631 27507TIP3 H153420 9.658 3.147 12.557 -1.1030 0.2095 0.0452 27507TIP3 H253421 9.588 3.050 12.650 0.1063 0.0575 0.8197 27508TIP3 OH253422 0.848 9.581 14.044 0.2040 -0.7662 0.2195 27508TIP3 H153423 0.833 9.675 14.044 0.7513 -0.6750 0.1552 27508TIP3 H253424 0.899 9.565 14.123 1.9904 -0.6824 -0.8714 27509TIP3 OH253425 4.532 0.861 13.815 -0.2323 0.0791 0.3573 27509TIP3 H153426 4.459 0.802 13.837 -0.3349 0.0952 0.0649 27509TIP3 H253427 4.490 0.937 13.775 -0.1471 0.6201 1.2826 27510TIP3 OH253428 8.367 2.105 14.807 0.2335 0.4249 -0.1781 27510TIP3 H153429 8.437 2.089 14.744 1.5298 -0.3177 1.3719 27510TIP3 H253430 8.330 2.019 14.824 -0.5780 0.7156 -0.4084 27511TIP3 OH253431 3.053 7.114 11.265 -0.1922 0.5845 -0.0881 27511TIP3 H153432 2.961 7.140 11.266 -1.4502 -3.1536 -1.4916 27511TIP3 H253433 3.069 7.085 11.175 1.7288 -0.7489 0.6024 27512TIP3 OH253434 6.527 2.436 2.681 0.2163 -0.2900 0.1892 27512TIP3 H153435 6.432 2.446 2.692 0.1100 -2.3095 1.6726 27512TIP3 H253436 6.539 2.431 2.586 -1.1844 -0.0736 -0.0269 27513TIP3 OH253437 2.238 2.041 4.129 0.3366 -0.3973 0.4352 27513TIP3 H153438 2.185 1.988 4.188 0.5789 -0.9388 0.1734 27513TIP3 H253439 2.175 2.078 4.067 -0.1451 1.4624 1.9450 27514TIP3 OH253440 10.976 9.176 3.307 0.7754 0.0638 0.0380 27514TIP3 H153441 11.045 9.212 3.363 -0.4850 0.8276 1.1610 27514TIP3 H253442 10.934 9.109 3.361 1.6941 -1.6545 -1.2616 27515TIP3 OH253443 8.451 3.422 4.126 -0.5519 0.2275 0.2133 27515TIP3 H153444 8.539 3.415 4.164 0.2162 0.2971 -1.4606 27515TIP3 H253445 8.454 3.502 4.074 -0.3344 -1.6346 -2.8830 27516TIP3 OH253446 7.752 4.727 11.853 0.1416 0.1186 -0.1490 27516TIP3 H153447 7.769 4.689 11.767 -2.6349 -0.7585 -0.4322 27516TIP3 H253448 7.685 4.793 11.837 -1.6542 -1.1846 1.4443 27517TIP3 OH253449 9.589 9.153 11.122 0.0411 0.1061 -0.1967 27517TIP3 H153450 9.497 9.170 11.141 0.0154 -0.0555 -0.1679 27517TIP3 H253451 9.635 9.231 11.152 -0.3059 1.1003 -2.1189 27518TIP3 OH253452 1.609 8.923 13.254 -0.0884 -0.2961 0.0870 27518TIP3 H153453 1.659 8.843 13.270 -0.2229 -0.3704 0.1351 27518TIP3 H253454 1.655 8.966 13.183 -1.1479 -1.4105 -1.3321 27519TIP3 OH253455 1.510 8.358 4.272 -0.3585 0.6031 -0.6925 27519TIP3 H153456 1.529 8.264 4.264 3.4863 1.0709 0.7697 27519TIP3 H253457 1.500 8.371 4.367 1.2257 1.9359 -0.6835 27520TIP3 OH253458 10.625 7.081 13.411 -0.3081 -0.0620 -0.4547 27520TIP3 H153459 10.562 7.146 13.442 1.2012 0.9156 0.7131 27520TIP3 H253460 10.595 6.998 13.450 -1.4432 0.1889 -0.7787 27521TIP3 OH253461 1.998 5.717 11.400 0.3292 -0.2914 0.0102 27521TIP3 H153462 1.950 5.791 11.361 0.6838 -0.9489 -1.7916 27521TIP3 H253463 1.969 5.715 11.491 1.4708 2.9991 0.5749 27522TIP3 OH253464 1.139 0.147 1.080 -0.0455 0.1672 -0.2087 27522TIP3 H153465 1.154 0.077 1.143 -1.2470 -0.1649 -0.2654 27522TIP3 H253466 1.104 0.219 1.133 2.7716 1.3963 0.1361 27523TIP3 OH253467 2.290 8.398 1.966 -0.2099 0.1154 0.5299 27523TIP3 H153468 2.381 8.407 1.941 1.4175 -3.6290 3.8786 27523TIP3 H253469 2.243 8.383 1.884 2.2510 1.2830 -1.2088 27524TIP3 OH253470 7.663 9.427 13.196 0.1941 -0.1934 -0.0986 27524TIP3 H153471 7.691 9.466 13.279 -0.9683 -2.5615 1.5340 27524TIP3 H253472 7.627 9.500 13.146 1.3403 1.3961 1.2558 27525TIP3 OH253473 0.746 4.010 14.164 -0.0478 0.3172 0.1480 27525TIP3 H153474 0.703 4.096 14.154 0.6347 0.5196 -1.4725 27525TIP3 H253475 0.777 3.990 14.076 0.2724 -1.3685 0.6222 27526TIP3 OH253476 0.327 2.028 0.543 0.6068 0.1596 -0.1516 27526TIP3 H153477 0.293 2.110 0.507 0.1682 0.2792 0.5342 27526TIP3 H253478 0.333 2.042 0.637 -0.3833 -0.9121 0.1007 27527TIP3 OH253479 0.030 4.863 10.687 -0.2134 0.7238 0.4478 27527TIP3 H153480 0.048 4.911 10.605 -1.8959 -1.8706 -1.5886 27527TIP3 H253481 0.110 4.814 10.703 -1.0126 -1.5437 -1.8190 27528TIP3 OH253482 7.693 12.053 10.620 0.2813 -0.0571 0.0710 27528TIP3 H153483 7.626 12.024 10.682 0.1192 -0.4018 -0.2592 27528TIP3 H253484 7.770 12.001 10.643 -0.0562 -0.8854 -0.6259 27529TIP3 OH253485 5.877 7.690 10.811 -0.1991 0.6827 -0.5314 27529TIP3 H153486 5.854 7.772 10.854 0.4157 0.9824 -0.7526 27529TIP3 H253487 5.963 7.667 10.846 0.3115 0.9307 -1.5644 27530TIP3 OH253488 10.584 4.379 2.796 -0.3305 0.6178 -0.3062 27530TIP3 H153489 10.548 4.447 2.854 -0.2526 -1.3209 2.2095 27530TIP3 H253490 10.679 4.382 2.813 -0.1498 0.8148 -1.2962 27531TIP3 OH253491 11.665 6.411 0.357 -0.2321 0.0319 0.2044 27531TIP3 H153492 11.747 6.363 0.364 0.0815 0.5988 0.5691 27531TIP3 H253493 11.687 6.490 0.307 -0.7704 -0.2705 -0.5243 27532TIP3 OH253494 10.401 5.671 0.902 0.4752 0.1984 -0.3622 27532TIP3 H153495 10.380 5.607 0.834 0.1568 1.4995 -1.5292 27532TIP3 H253496 10.471 5.724 0.863 -0.8282 1.9982 -0.3599 27533TIP3 OH253497 11.839 1.729 5.903 -0.2292 0.0759 -0.5819 27533TIP3 H153498 11.859 1.663 5.836 -0.3562 -1.6113 0.9681 27533TIP3 H253499 11.925 1.756 5.935 -0.1835 0.5513 -1.0814 27534TIP3 OH253500 4.192 8.279 13.454 0.4280 0.9607 0.1257 27534TIP3 H153501 4.112 8.297 13.502 -0.8144 0.3855 -1.6195 27534TIP3 H253502 4.256 8.342 13.488 -0.9559 1.8984 1.0667 27535TIP3 OH253503 0.025 5.748 14.009 0.8771 -0.4280 0.2479 27535TIP3 H153504 12.081 5.774 14.072 0.2566 0.8828 -0.9023 27535TIP3 H253505 0.046 5.658 14.033 -1.3003 -0.8969 0.6467 27536TIP3 OH253506 11.859 5.949 5.552 -0.2189 0.1122 -0.0015 27536TIP3 H153507 11.765 5.936 5.564 0.0012 -2.1336 -0.3637 27536TIP3 H253508 11.881 5.896 5.476 1.8427 -1.9052 1.8545 27537TIP3 OH253509 8.618 7.820 11.658 -0.4815 0.0765 0.1248 27537TIP3 H153510 8.535 7.772 11.660 -0.1828 -0.4508 1.8775 27537TIP3 H253511 8.645 7.825 11.750 0.4018 2.0698 -0.1784 27538TIP3 OH253512 7.527 11.984 2.888 0.0418 -0.8519 -0.0944 27538TIP3 H153513 7.539 12.000 2.795 -0.9744 1.9835 0.1504 27538TIP3 H253514 7.437 11.952 2.896 -0.5348 0.7085 0.0124 27539TIP3 OH253515 2.145 8.130 0.143 0.2526 0.0841 0.1554 27539TIP3 H153516 2.176 8.165 0.227 -1.1133 0.9562 0.3432 27539TIP3 H253517 2.221 8.133 0.085 1.2110 -0.4905 1.3349 27540TIP3 OH253518 2.395 0.450 1.616 -0.3372 -0.3547 -0.1928 27540TIP3 H153519 2.338 0.453 1.692 1.2869 -1.6320 1.1479 27540TIP3 H253520 2.403 0.357 1.595 -1.6787 0.0068 -2.7096 27541TIP3 OH253521 7.372 4.356 10.647 -0.0208 -0.5582 0.1943 27541TIP3 H153522 7.403 4.396 10.566 -0.0416 -0.5603 0.1850 27541TIP3 H253523 7.327 4.427 10.693 -0.7218 -0.7650 -0.1664 27542TIP3 OH253524 3.687 9.260 2.911 0.2055 0.2049 0.1958 27542TIP3 H153525 3.626 9.319 2.955 -0.7847 -0.5336 -0.1622 27542TIP3 H253526 3.676 9.280 2.818 1.7784 1.2670 0.2039 27543TIP3 OH253527 11.416 8.871 5.915 0.0464 0.1344 0.3242 27543TIP3 H153528 11.390 8.866 6.007 -1.2812 0.1707 -0.0314 27543TIP3 H253529 11.341 8.837 5.867 0.6162 0.3838 -0.7689 27544TIP3 OH253530 5.598 4.711 5.108 0.7543 0.4466 -0.1688 27544TIP3 H153531 5.663 4.778 5.131 2.9809 -1.7385 0.3013 27544TIP3 H253532 5.647 4.645 5.059 -1.4488 -0.6478 -1.0322 27545TIP3 OH253533 2.716 5.650 1.554 0.0024 0.1634 -0.0290 27545TIP3 H153534 2.735 5.644 1.461 0.7164 -0.0119 0.1179 27545TIP3 H253535 2.623 5.674 1.559 -0.3368 -0.9267 -0.7642 27546TIP3 OH253536 2.208 7.133 6.579 0.1890 -0.1558 -0.9460 27546TIP3 H153537 2.158 7.214 6.585 1.4831 0.9128 -3.0128 27546TIP3 H253538 2.160 7.080 6.515 -0.2253 -0.6767 -0.2047 27547TIP3 OH253539 2.253 2.239 15.167 0.3126 0.2533 -0.4165 27547TIP3 H153540 2.211 2.308 15.116 0.1442 0.1053 -0.4758 27547TIP3 H253541 2.318 2.202 15.108 0.4596 0.4119 -0.3575 27548TIP3 OH253542 5.492 12.006 1.188 0.3713 -0.2373 0.0615 27548TIP3 H153543 5.402 12.039 1.188 -0.2919 -1.9641 -0.1895 27548TIP3 H253544 5.542 12.073 1.236 -0.8780 1.1352 -0.4944 27549TIP3 OH253545 8.729 8.452 2.643 -0.7207 -0.6481 0.0763 27549TIP3 H153546 8.650 8.413 2.605 -2.8142 2.6045 0.6430 27549TIP3 H253547 8.695 8.522 2.700 2.5584 -0.3513 1.8863 27550TIP3 OH253548 7.248 11.043 13.408 -0.1706 0.3871 0.3669 27550TIP3 H153549 7.272 10.951 13.402 -0.1214 -0.0268 4.4552 27550TIP3 H253550 7.331 11.090 13.416 -0.1101 1.0922 -2.8735 27551TIP3 OH253551 8.883 8.187 14.580 -0.0545 0.0209 0.5342 27551TIP3 H153552 8.854 8.272 14.615 -1.4934 -0.2937 0.1193 27551TIP3 H253553 8.832 8.174 14.501 0.0464 -1.3194 0.6747 27552TIP3 OH253554 5.084 1.748 2.239 -0.3206 0.3048 -0.3204 27552TIP3 H153555 5.101 1.763 2.147 -1.0921 0.4813 -0.4440 27552TIP3 H253556 5.016 1.680 2.241 -0.6158 0.6010 0.0978 27553TIP3 OH253557 11.846 2.116 0.455 -0.1783 -0.0788 -0.2244 27553TIP3 H153558 11.861 2.182 0.521 0.7197 -0.7830 0.2967 27553TIP3 H253559 11.770 2.066 0.487 -0.3354 0.1692 -0.2068 27554TIP3 OH253560 4.695 4.054 10.062 0.6905 0.4114 -0.5352 27554TIP3 H153561 4.743 4.134 10.084 0.8256 0.4258 -0.8812 27554TIP3 H253562 4.665 4.067 9.972 0.9292 -0.0275 -0.6841 27555TIP3 OH253563 3.812 5.456 13.422 0.6219 -0.3232 -0.0490 27555TIP3 H153564 3.824 5.542 13.461 3.6566 -0.9071 0.5233 27555TIP3 H253565 3.895 5.437 13.378 -0.7412 -2.0534 -2.0658 27556TIP3 OH253566 8.377 2.153 3.763 0.3570 0.1465 0.0804 27556TIP3 H153567 8.441 2.183 3.698 -0.7975 0.8266 -0.7816 27556TIP3 H253568 8.342 2.071 3.726 0.8625 -0.3404 0.6549 27557TIP3 OH253569 4.265 3.908 3.687 -0.1157 -0.2075 -0.2439 27557TIP3 H153570 4.201 3.841 3.713 -1.8886 0.5066 -2.4211 27557TIP3 H253571 4.322 3.862 3.625 0.2854 -0.3527 0.2309 27558TIP3 OH253572 10.907 10.094 4.191 1.0070 -1.1238 0.3992 27558TIP3 H153573 10.994 10.122 4.162 0.6485 -1.6271 -1.3226 27558TIP3 H253574 10.875 10.039 4.119 -1.9494 1.4550 -0.5092 27559TIP3 OH253575 5.122 11.123 2.200 -0.1630 -0.5767 0.1050 27559TIP3 H153576 5.068 11.129 2.122 -0.3707 0.7832 0.3334 27559TIP3 H253577 5.207 11.094 2.168 0.3715 1.8995 -0.9812 27560TIP3 OH253578 1.591 4.784 4.227 -0.1328 -0.9840 -0.7430 27560TIP3 H153579 1.594 4.726 4.304 1.2928 -0.6268 -0.5119 27560TIP3 H253580 1.578 4.724 4.153 1.2226 -1.6321 -0.4954 27561TIP3 OH253581 10.370 11.977 13.997 0.1381 -0.1803 -0.3806 27561TIP3 H153582 10.349 11.899 14.049 1.2402 0.0253 0.3972 27561TIP3 H253583 10.320 12.047 14.039 2.0302 0.2579 1.3216 27562TIP3 OH253584 4.748 5.774 13.031 -0.3596 -0.0849 -1.2872 27562TIP3 H153585 4.718 5.858 12.996 -0.2389 -0.7895 -3.2122 27562TIP3 H253586 4.814 5.797 13.096 -0.8792 1.3263 -1.2282 27563TIP3 OH253587 8.019 9.317 9.440 -0.0151 0.9334 0.3596 27563TIP3 H153588 7.959 9.365 9.382 -0.9846 0.2005 0.7201 27563TIP3 H253589 8.051 9.245 9.385 -0.6583 0.4461 0.6064 27564TIP3 OH253590 1.411 5.650 6.378 0.0638 0.0748 -0.5160 27564TIP3 H153591 1.497 5.690 6.392 -0.0168 0.0831 -0.0313 27564TIP3 H253592 1.420 5.604 6.294 -0.2510 2.1830 -1.7774 27565TIP3 OH253593 10.087 2.026 11.598 -0.1843 0.4362 0.3023 27565TIP3 H153594 10.179 2.046 11.583 0.9172 -1.9381 2.9221 27565TIP3 H253595 10.072 2.052 11.689 -1.8913 0.0353 0.1655 27566TIP3 OH253596 1.454 11.354 13.776 -0.2454 -0.1386 0.3173 27566TIP3 H153597 1.375 11.396 13.812 0.7147 0.4290 1.8485 27566TIP3 H253598 1.525 11.387 13.830 0.7935 -2.3314 0.3775 27567TIP3 OH253599 0.486 4.934 2.134 0.1459 -0.2326 0.0330 27567TIP3 H153600 0.578 4.926 2.159 -0.0903 -1.2055 0.6314 27567TIP3 H253601 0.484 5.009 2.074 1.6582 -1.4062 -1.5759 27568TIP3 OH253602 5.889 9.645 13.741 0.5354 0.3334 -0.0090 27568TIP3 H153603 5.900 9.648 13.646 2.0585 -1.1604 0.0705 27568TIP3 H253604 5.977 9.628 13.775 -0.1243 -0.0368 1.6054 27569TIP3 OH253605 12.008 9.540 1.523 0.2099 -0.3718 0.1896 27569TIP3 H153606 12.014 9.446 1.539 0.0190 -0.5947 -0.9630 27569TIP3 H253607 11.928 9.550 1.472 -0.4325 0.5776 1.3282 27570TIP3 OH253608 9.830 4.532 0.341 0.6559 -0.1571 -0.4723 27570TIP3 H153609 9.869 4.614 0.374 -1.3401 0.0212 1.7140 27570TIP3 H253610 9.901 4.468 0.347 1.8576 1.0622 -0.9007 27571TIP3 OH253611 4.451 11.301 9.459 -0.4897 -0.3294 0.0360 27571TIP3 H153612 4.374 11.277 9.510 -1.3255 0.9135 -0.6012 27571TIP3 H253613 4.522 11.250 9.498 -1.4869 -0.9508 1.1047 27572TIP3 OH253614 11.196 11.860 10.276 0.5080 -0.0078 -0.4800 27572TIP3 H153615 11.122 11.828 10.225 -0.1697 0.8607 -0.0732 27572TIP3 H253616 11.205 11.952 10.250 1.0985 0.0379 -0.1334 27573TIP3 OH253617 1.402 7.410 14.547 -0.3491 -0.0052 -0.0388 27573TIP3 H153618 1.412 7.474 14.617 1.0027 -0.7329 0.4591 27573TIP3 H253619 1.447 7.449 14.472 -2.1170 0.9453 -0.6839 27574TIP3 OH253620 5.671 1.715 11.216 0.3742 0.6671 -0.1573 27574TIP3 H153621 5.751 1.686 11.174 0.1134 -1.3949 0.6567 27574TIP3 H253622 5.601 1.675 11.165 -0.0010 -0.1374 0.9349 27575TIP3 OH253623 0.958 6.100 10.996 -0.5062 -0.0765 0.0502 27575TIP3 H153624 1.006 6.172 11.036 0.1358 -1.2290 1.4535 27575TIP3 H253625 1.019 6.061 10.933 -0.0280 -0.7410 0.9006 27576TIP3 OH253626 9.535 2.842 13.787 0.4135 0.8853 0.1983 27576TIP3 H153627 9.628 2.826 13.803 0.2550 1.1028 1.4109 27576TIP3 H253628 9.534 2.903 13.713 1.1075 -2.0707 -2.4881 27577TIP3 OH253629 11.114 4.608 10.261 0.2716 0.2029 -0.1240 27577TIP3 H153630 11.023 4.635 10.252 0.4784 0.3221 -2.4751 27577TIP3 H253631 11.111 4.530 10.316 -1.2230 0.3325 0.0126 27578TIP3 OH253632 10.691 3.771 3.602 -0.0885 0.0679 -0.0574 27578TIP3 H153633 10.626 3.756 3.533 -1.6224 -0.8517 1.4977 27578TIP3 H253634 10.727 3.857 3.583 -2.3369 0.9704 -0.5651 27579TIP3 OH253635 6.822 11.901 12.592 -0.0905 -0.3704 0.2881 27579TIP3 H153636 6.751 11.962 12.615 -0.8369 -0.9503 -0.4265 27579TIP3 H253637 6.834 11.848 12.670 0.0550 0.1927 0.6598 27580TIP3 OH253638 0.407 11.282 1.416 0.3193 0.0461 0.1145 27580TIP3 H153639 0.360 11.365 1.411 2.1810 1.1578 0.6258 27580TIP3 H253640 0.426 11.260 1.324 0.4650 0.5422 0.0281 27581TIP3 OH253641 0.898 0.751 14.728 -0.4909 0.2380 -0.2183 27581TIP3 H153642 0.921 0.671 14.680 -2.3499 -0.2282 -0.3771 27581TIP3 H253643 0.827 0.725 14.786 1.0261 1.0242 2.1490 27582TIP3 OH253644 5.689 2.490 3.091 0.0337 -0.4103 -0.1684 27582TIP3 H153645 5.660 2.542 3.016 -0.9565 0.3775 0.7214 27582TIP3 H253646 5.618 2.426 3.105 0.0313 -0.3119 0.3015 27583TIP3 OH253647 1.411 6.298 14.572 -0.4030 0.4254 -0.3292 27583TIP3 H153648 1.474 6.338 14.632 -0.9649 -0.0627 0.5967 27583TIP3 H253649 1.415 6.353 14.493 1.4519 0.1971 -0.4466 27584TIP3 OH253650 3.764 11.518 9.400 0.2208 -0.4489 1.1757 27584TIP3 H153651 3.676 11.534 9.436 -0.1368 -0.1168 0.1841 27584TIP3 H253652 3.751 11.452 9.333 0.3989 0.9314 -0.2767 27585TIP3 OH253653 10.170 10.697 13.978 0.8606 0.5155 -0.0688 27585TIP3 H153654 10.105 10.688 13.908 0.4874 1.2000 0.1737 27585TIP3 H253655 10.202 10.787 13.969 1.3247 0.3791 0.2034 27586TIP3 OH253656 2.117 9.670 12.247 0.0311 0.3084 -0.6671 27586TIP3 H153657 2.084 9.729 12.314 2.2166 0.7123 0.1368 27586TIP3 H253658 2.077 9.585 12.267 -0.9367 0.8827 -0.1190 27587TIP3 OH253659 6.045 6.559 0.324 -0.0064 0.1538 0.2440 27587TIP3 H153660 5.981 6.500 0.362 -1.7990 1.8489 -0.0075 27587TIP3 H253661 6.019 6.646 0.354 1.4883 1.0271 -0.8320 27588TIP3 OH253662 5.368 0.277 1.903 -0.3007 0.6757 -0.1796 27588TIP3 H153663 5.402 0.221 1.974 -0.5972 0.9420 0.1770 27588TIP3 H253664 5.330 0.216 1.840 0.1656 0.4197 -0.2197 27589TIP3 OH253665 6.724 2.190 13.638 -0.5489 -0.4194 0.4836 27589TIP3 H153666 6.811 2.208 13.603 0.0371 -0.8808 1.6764 27589TIP3 H253667 6.672 2.267 13.613 0.2371 -0.0521 -0.0619 27590TIP3 OH253668 10.559 0.501 11.153 0.0754 0.1827 -0.0421 27590TIP3 H153669 10.631 0.497 11.091 0.3006 -0.7304 0.2598 27590TIP3 H253670 10.515 0.416 11.145 -0.9468 0.7148 -0.1983 27591TIP3 OH253671 0.991 2.341 5.543 -0.1271 0.1671 -0.4732 27591TIP3 H153672 1.015 2.251 5.518 -2.0387 -0.2672 -0.8938 27591TIP3 H253673 0.904 2.354 5.504 0.4733 2.5269 -1.1540 27592TIP3 OH253674 3.827 4.217 12.390 0.1523 -0.0117 0.1905 27592TIP3 H153675 3.814 4.307 12.421 2.2644 0.8294 -1.1443 27592TIP3 H253676 3.744 4.195 12.347 0.0323 1.8296 -0.6521 27593TIP3 OH253677 2.168 0.327 3.219 0.0424 0.7143 0.4711 27593TIP3 H153678 2.100 0.260 3.221 -0.0106 0.7697 0.5540 27593TIP3 H253679 2.208 0.324 3.305 -0.2110 1.0405 0.6046 27594TIP3 OH253680 4.793 3.771 1.571 -0.3582 0.5950 0.1118 27594TIP3 H153681 4.719 3.829 1.554 -0.7808 0.7223 2.0704 27594TIP3 H253682 4.753 3.685 1.586 0.3614 -0.7033 -4.2572 27595TIP3 OH253683 11.804 7.532 13.567 0.0665 0.1701 0.1893 27595TIP3 H153684 11.786 7.549 13.660 2.2964 0.9266 0.5399 27595TIP3 H253685 11.824 7.619 13.531 -1.7133 0.0291 -1.2775 27596TIP3 OH253686 5.740 3.285 5.625 -0.1119 -0.9496 0.0973 27596TIP3 H153687 5.665 3.250 5.578 -0.1125 0.1430 -0.7823 27596TIP3 H253688 5.803 3.213 5.627 -2.1130 -2.8447 3.2891 27597TIP3 OH253689 5.973 10.273 13.847 0.4562 0.0009 -0.0795 27597TIP3 H153690 6.011 10.281 13.934 -0.9778 0.6063 0.5190 27597TIP3 H253691 5.937 10.360 13.828 -2.1993 -0.9647 0.1728 27598TIP3 OH253692 1.639 7.791 12.914 0.2342 0.4649 -0.1990 27598TIP3 H153693 1.567 7.830 12.864 -0.4925 0.0197 0.4730 27598TIP3 H253694 1.715 7.798 12.856 -0.1946 1.5426 -0.6637 27599TIP3 OH253695 10.141 0.869 11.846 -0.0717 -0.1899 -0.0330 27599TIP3 H153696 10.120 0.838 11.758 -0.6990 -0.3489 0.1667 27599TIP3 H253697 10.226 0.912 11.837 0.3870 -1.1733 -0.4961 27600TIP3 OH253698 8.625 11.462 3.426 -0.0916 0.2100 0.4292 27600TIP3 H153699 8.675 11.403 3.482 0.4391 -1.2954 -1.5171 27600TIP3 H253700 8.689 11.527 3.396 -0.1135 0.3393 0.6570 27601TIP3 OH253701 7.636 8.148 14.670 -0.1847 -0.2798 0.2386 27601TIP3 H153702 7.542 8.161 14.660 -0.3317 -0.8747 0.7951 27601TIP3 H253703 7.670 8.234 14.697 -0.7510 -0.3667 1.2794 27602TIP3 OH253704 9.661 8.071 1.823 0.3949 -0.1401 0.1310 27602TIP3 H153705 9.745 8.078 1.866 -0.3976 -2.8936 2.4441 27602TIP3 H253706 9.661 7.983 1.785 -1.1912 0.0423 -0.3787 27603TIP3 OH253707 9.143 1.868 3.415 0.5466 -0.5588 0.1266 27603TIP3 H153708 9.208 1.937 3.425 -2.1865 2.0193 1.5852 27603TIP3 H253709 9.093 1.892 3.337 -0.1149 -1.2098 0.3367 27604TIP3 OH253710 6.056 1.500 14.553 0.3772 -0.0434 -0.2500 27604TIP3 H153711 6.000 1.574 14.528 0.4096 -0.7229 -2.5067 27604TIP3 H253712 5.996 1.426 14.563 0.5171 -0.0558 0.6101 27605TIP3 OH253713 12.116 8.916 15.304 0.6287 -0.2035 -0.8643 27605TIP3 H153714 0.014 8.842 15.361 -0.3317 0.7228 0.7844 27605TIP3 H253715 0.054 8.985 15.329 0.6511 -0.0022 -1.4523 27606TIP3 OH253716 4.549 3.643 14.026 0.1295 0.3120 -0.2436 27606TIP3 H153717 4.640 3.621 14.046 0.7341 0.9188 -2.0493 27606TIP3 H253718 4.555 3.719 13.968 -1.6029 1.1145 0.5453 27607TIP3 OH253719 1.783 10.877 1.000 -0.2744 -0.9195 0.1486 27607TIP3 H153720 1.778 10.847 1.091 -0.1973 -1.0117 0.1216 27607TIP3 H253721 1.730 10.815 0.951 1.7982 -2.4572 -0.2896 27608TIP3 OH253722 3.682 12.008 4.452 -0.1919 -0.7808 0.7271 27608TIP3 H153723 3.673 12.095 4.415 -1.0819 -0.8922 0.6499 27608TIP3 H253724 3.606 11.998 4.510 2.0835 0.1446 4.2476 27609TIP3 OH253725 10.525 8.552 2.457 0.0514 0.2329 -0.2262 27609TIP3 H153726 10.538 8.547 2.552 -0.7253 2.2069 0.0401 27609TIP3 H253727 10.553 8.467 2.424 2.4674 0.2583 1.5069 27610TIP3 OH253728 2.530 9.863 13.042 0.2504 -0.6576 -0.0306 27610TIP3 H153729 2.588 9.794 13.010 0.4834 -1.0002 1.0803 27610TIP3 H253730 2.540 9.860 13.137 -0.8062 -0.0223 0.1122 27611TIP3 OH253731 6.215 9.019 13.010 0.0633 -0.1210 0.1912 27611TIP3 H153732 6.255 8.948 13.060 -1.1012 0.6329 2.3358 27611TIP3 H253733 6.145 8.976 12.960 -0.2394 -0.6004 0.9988 27612TIP3 OH253734 9.399 8.664 14.183 0.2785 -0.2318 0.0853 27612TIP3 H153735 9.412 8.730 14.251 -0.0765 0.2734 -0.3305 27612TIP3 H253736 9.345 8.597 14.224 -0.8127 0.5698 0.0006 27613TIP3 OH253737 7.999 2.642 13.811 -0.4972 -0.5676 0.6481 27613TIP3 H153738 8.042 2.662 13.894 0.9237 1.0499 -0.3948 27613TIP3 H253739 7.938 2.571 13.831 -0.1457 -0.2698 3.0314 27614TIP3 OH253740 5.114 7.949 12.221 -0.1390 -0.3649 0.3824 27614TIP3 H153741 5.120 7.935 12.126 -1.8702 0.0782 0.1588 27614TIP3 H253742 5.102 7.862 12.257 0.2820 -0.5153 0.1643 27615TIP3 OH253743 9.993 6.397 2.294 -0.2030 -0.1827 0.1103 27615TIP3 H153744 10.081 6.404 2.256 0.5053 -1.3146 1.4621 27615TIP3 H253745 9.935 6.388 2.218 0.7632 1.1783 -0.8312 27616TIP3 OH253746 11.430 9.013 15.026 -0.1756 0.1490 0.4863 27616TIP3 H153747 11.379 9.012 15.106 -1.6261 -0.1935 -0.4026 27616TIP3 H253748 11.471 8.927 15.022 0.4995 0.4295 1.2119 27617TIP3 OH253749 11.671 1.597 4.693 -0.2556 0.0954 -0.4812 27617TIP3 H153750 11.762 1.577 4.672 1.0107 3.1697 1.3232 27617TIP3 H253751 11.639 1.647 4.618 -0.0731 -0.0439 -0.6514 27618TIP3 OH253752 5.639 0.469 11.063 -0.3876 -0.2191 -0.6381 27618TIP3 H153753 5.604 0.381 11.079 1.8741 -1.1514 -0.4821 27618TIP3 H253754 5.583 0.526 11.116 -0.7357 -1.7822 0.7854 27619TIP3 OH253755 5.582 9.278 11.297 -0.7121 0.6962 0.2612 27619TIP3 H153756 5.554 9.339 11.229 1.6873 -0.0812 -1.5670 27619TIP3 H253757 5.512 9.212 11.300 -1.4559 1.4175 -0.5156 27620TIP3 OH253758 1.246 5.019 12.394 -0.0704 -0.1239 -0.1868 27620TIP3 H153759 1.316 5.083 12.405 0.0059 -0.2985 0.4026 27620TIP3 H253760 1.245 5.000 12.300 0.5491 0.0146 -0.2263 27621TIP3 OH253761 0.147 8.255 15.145 0.6092 -0.4864 -0.2621 27621TIP3 H153762 0.115 8.340 15.115 -0.4963 -1.5297 -2.2507 27621TIP3 H253763 0.068 8.205 15.165 0.7095 -2.8334 -4.4706 27622TIP3 OH253764 7.496 2.414 11.059 -0.3670 0.5512 0.1265 27622TIP3 H153765 7.553 2.393 10.985 0.9374 -0.6226 1.3865 27622TIP3 H253766 7.411 2.379 11.035 0.0240 0.2332 -0.8340 27623TIP3 OH253767 0.001 7.719 0.995 -0.4802 0.2587 -0.3289 27623TIP3 H153768 0.069 7.655 0.973 -0.4907 0.7351 -1.8261 27623TIP3 H253769 12.073 7.728 0.915 -0.7427 1.8155 -0.0144 27624TIP3 OH253770 7.985 9.344 3.249 -0.3478 -0.1429 0.6895 27624TIP3 H153771 7.890 9.340 3.236 -0.5932 -1.4209 2.5605 27624TIP3 H253772 8.014 9.253 3.245 0.8970 0.2566 -0.2333 27625TIP3 OH253773 5.005 4.076 12.193 -0.0536 -0.1599 0.4145 27625TIP3 H153774 4.923 4.117 12.219 0.2942 3.4089 -3.0971 27625TIP3 H253775 5.073 4.125 12.241 0.1822 0.2062 -0.2802 27626TIP3 OH253776 10.693 1.319 4.422 -0.0881 -0.0640 0.4988 27626TIP3 H153777 10.658 1.244 4.373 -0.5508 -1.5072 2.8826 27626TIP3 H253778 10.772 1.344 4.374 -0.2952 -1.6471 -0.7571 27627TIP3 OH253779 9.598 1.747 15.290 -0.1916 -0.1608 -0.1621 27627TIP3 H153780 9.522 1.779 15.242 -0.4950 0.7113 0.8715 27627TIP3 H253781 9.663 1.817 15.282 0.3535 -0.7035 -0.6492 27628TIP3 OH253782 0.903 6.773 6.200 -0.5711 0.0232 0.6027 27628TIP3 H153783 0.940 6.781 6.288 3.2958 1.0547 -0.9276 27628TIP3 H253784 0.869 6.861 6.181 0.9630 0.5475 0.1749 27629TIP3 OH253785 8.891 0.012 10.563 -0.2660 -0.0338 0.3052 27629TIP3 H153786 8.913 12.046 10.590 -1.6962 -0.6704 -0.4895 27629TIP3 H253787 8.871 0.058 10.645 1.4385 -0.1234 0.8145 27630TIP3 OH253788 7.035 7.651 12.134 -0.0771 0.4012 0.3412 27630TIP3 H153789 7.094 7.724 12.117 -0.2204 0.9242 1.9017 27630TIP3 H253790 7.087 7.589 12.184 -0.5216 0.3676 0.7707 27631TIP3 OH253791 11.655 8.366 3.043 0.3501 0.2067 -0.2001 27631TIP3 H153792 11.697 8.341 2.960 0.2244 -0.5735 -0.0394 27631TIP3 H253793 11.565 8.387 3.018 -0.0349 -1.2102 -0.1165 27632TIP3 OH253794 0.858 7.744 2.569 -0.3931 -0.1426 -0.6217 27632TIP3 H153795 0.872 7.769 2.660 -0.7619 -0.8546 -0.3703 27632TIP3 H253796 0.947 7.730 2.534 0.0057 3.0994 -1.2579 27633TIP3 OH253797 5.068 10.299 2.067 0.0944 -0.5200 -0.2000 27633TIP3 H153798 4.998 10.310 2.003 0.5334 -0.7665 -0.7192 27633TIP3 H253799 5.113 10.219 2.041 0.0147 -0.8607 0.6612 27634TIP3 OH253800 5.760 5.467 2.670 -0.4018 0.0123 -0.2163 27634TIP3 H153801 5.706 5.438 2.744 -0.9717 -0.8410 -0.9422 27634TIP3 H253802 5.722 5.421 2.595 0.3627 0.6340 -0.9825 27635TIP3 OH253803 8.237 6.207 9.662 -0.3647 -0.2369 -0.2461 27635TIP3 H153804 8.331 6.193 9.673 -0.3338 -0.5735 -0.9081 27635TIP3 H253805 8.229 6.295 9.627 -0.3440 0.0529 0.4541 27636TIP3 OH253806 5.686 0.855 15.290 0.4475 0.1311 -0.1166 27636TIP3 H153807 5.727 0.908 15.359 -1.0859 -0.0828 1.0080 27636TIP3 H253808 5.622 0.913 15.249 -0.3539 -0.4436 0.2812 27637TIP3 OH253809 3.220 5.423 11.020 -0.2135 -0.2901 -0.4065 27637TIP3 H153810 3.157 5.428 10.948 -2.1113 0.6381 1.2292 27637TIP3 H253811 3.232 5.514 11.047 -1.2271 -0.7679 1.8172 27638TIP3 OH253812 8.651 11.772 3.777 -0.0791 0.3597 -0.1503 27638TIP3 H153813 8.701 11.704 3.822 -1.8520 -0.4362 0.7261 27638TIP3 H253814 8.574 11.726 3.744 -0.4459 1.6134 -1.1290 27639TIP3 OH253815 8.553 7.172 9.682 -0.1413 -0.2833 -0.0165 27639TIP3 H153816 8.619 7.106 9.702 0.2914 -0.3198 -1.4842 27639TIP3 H253817 8.601 7.242 9.639 -0.9910 -0.1687 -0.8228 27640TIP3 OH253818 9.853 9.635 13.448 0.0010 -0.1026 0.3172 27640TIP3 H153819 9.795 9.704 13.479 0.6668 0.0976 1.1410 27640TIP3 H253820 9.862 9.575 13.522 0.8059 -0.1529 0.1887 27641TIP3 OH253821 1.654 1.667 4.428 0.1165 0.4750 0.0567 27641TIP3 H153822 1.595 1.614 4.373 1.3375 1.4805 -2.4005 27641TIP3 H253823 1.741 1.653 4.389 0.9116 1.9101 1.2510 27642TIP3 OH253824 7.922 8.218 10.017 -0.2646 -0.2921 0.3264 27642TIP3 H153825 7.972 8.137 10.026 -0.8586 -0.6248 0.6962 27642TIP3 H253826 7.981 8.286 10.047 -0.1939 -0.7376 1.2387 27643TIP3 OH253827 2.544 11.288 2.127 -0.1548 0.8590 0.0185 27643TIP3 H153828 2.580 11.284 2.039 -0.9718 -0.7992 -0.2786 27643TIP3 H253829 2.516 11.379 2.137 -0.4858 0.9666 -1.6162 27644TIP3 OH253830 7.418 10.840 12.334 0.4024 -0.3208 -0.2484 27644TIP3 H153831 7.437 10.858 12.426 -0.6706 -2.0955 0.3512 27644TIP3 H253832 7.503 10.847 12.291 1.0630 -0.2857 1.0150 27645TIP3 OH253833 0.592 3.260 11.014 -0.1773 0.0388 -0.1231 27645TIP3 H153834 0.671 3.233 10.969 -0.4724 -0.9469 -0.0793 27645TIP3 H253835 0.579 3.194 11.082 -1.2016 0.0006 -0.3305 27646TIP3 OH253836 7.885 6.653 13.678 -0.3787 0.1582 -0.1229 27646TIP3 H153837 7.924 6.623 13.596 -0.8138 -0.5230 -0.0933 27646TIP3 H253838 7.793 6.669 13.655 -0.9640 -1.8124 0.6150 27647TIP3 OH253839 2.581 4.457 11.515 0.4884 0.5725 0.2575 27647TIP3 H153840 2.672 4.477 11.536 -0.0520 2.8661 0.6602 27647TIP3 H253841 2.575 4.469 11.420 0.7321 -0.2055 0.1380 27648TIP3 OH253842 5.230 7.451 4.952 0.1362 0.1347 0.0231 27648TIP3 H153843 5.219 7.370 4.903 0.2545 1.2046 -1.8725 27648TIP3 H253844 5.202 7.520 4.892 0.3669 1.5370 1.4453 27649TIP3 OH253845 2.871 4.987 13.019 -0.3899 -0.4598 0.0164 27649TIP3 H153846 2.903 4.899 13.043 -0.0268 -0.9449 -2.0560 27649TIP3 H253847 2.949 5.042 13.020 -0.2917 -0.5875 -0.4959 27650TIP3 OH253848 5.046 3.148 11.960 -0.0180 -0.3767 0.1655 27650TIP3 H153849 5.128 3.120 11.919 0.4049 0.0674 0.6867 27650TIP3 H253850 4.982 3.082 11.934 0.2143 -0.0794 -1.2508 27651TIP3 OH253851 2.629 7.167 5.402 -0.6599 -0.0964 -0.0564 27651TIP3 H153852 2.700 7.223 5.433 -0.4288 -0.6569 0.4578 27651TIP3 H253853 2.565 7.227 5.365 -1.6794 0.8143 2.8890 27652TIP3 OH253854 11.693 9.116 1.513 -0.4180 -0.5955 -0.2302 27652TIP3 H153855 11.704 9.021 1.501 0.3624 -0.7435 1.3841 27652TIP3 H253856 11.702 9.152 1.425 0.5902 -1.9103 -0.7027 27653TIP3 OH253857 10.368 1.635 2.656 -0.0097 -0.3522 -0.1733 27653TIP3 H153858 10.365 1.555 2.602 1.0673 -0.5076 -0.0295 27653TIP3 H253859 10.276 1.661 2.665 -0.7054 -3.0393 1.9373 27654TIP3 OH253860 2.686 7.273 14.148 -0.1047 -0.4381 -0.0687 27654TIP3 H153861 2.724 7.284 14.061 -0.2053 1.0505 0.0428 27654TIP3 H253862 2.633 7.351 14.160 -2.8588 -2.1867 -0.0239 27655TIP3 OH253863 6.739 1.269 12.424 -0.0142 -0.0594 -0.5457 27655TIP3 H153864 6.646 1.246 12.424 0.2422 -1.3229 1.1630 27655TIP3 H253865 6.740 1.363 12.443 -0.9699 0.5553 -3.1962 27656TIP3 OH253866 10.126 0.506 14.632 -0.5177 0.2945 0.0493 27656TIP3 H153867 10.195 0.509 14.698 -0.0919 1.5777 -0.4325 27656TIP3 H253868 10.072 0.583 14.651 -0.8414 0.2399 -0.6172 27657TIP3 OH253869 11.865 6.633 14.651 -0.6188 0.1270 -0.2149 27657TIP3 H153870 11.836 6.580 14.725 -1.0516 -1.5896 -1.5547 27657TIP3 H253871 11.959 6.617 14.646 0.0965 2.8870 1.9313 27658TIP3 OH253872 1.141 9.772 10.326 0.3527 -0.2181 0.1674 27658TIP3 H153873 1.135 9.754 10.232 0.3971 -0.7981 0.2740 27658TIP3 H253874 1.210 9.713 10.357 -0.3544 -0.7560 0.7382 27659TIP3 OH253875 7.664 3.016 3.782 0.4671 0.3667 -0.3277 27659TIP3 H153876 7.671 3.111 3.773 0.4479 0.2693 -1.5128 27659TIP3 H253877 7.570 2.999 3.785 0.3880 0.5928 2.9170 27660TIP3 OH253878 7.851 1.096 13.752 -0.3223 0.2970 -0.2504 27660TIP3 H153879 7.912 1.099 13.826 -0.9733 -2.3947 0.5019 27660TIP3 H253880 7.885 1.161 13.691 1.6005 0.9443 1.3793 27661TIP3 OH253881 11.463 0.433 12.196 -0.1389 -0.1756 -0.1497 27661TIP3 H153882 11.524 0.497 12.161 -0.1650 0.0440 0.2057 27661TIP3 H253883 11.519 0.363 12.231 -0.0611 0.3585 0.8252 27662TIP3 OH253884 0.843 5.281 4.029 0.2335 0.5489 0.1738 27662TIP3 H153885 0.794 5.267 3.948 1.0833 3.3195 -0.9487 27662TIP3 H253886 0.935 5.278 4.002 0.6095 -0.3868 1.4449 27663TIP3 OH253887 8.177 9.229 10.066 -0.1317 0.0028 0.2215 27663TIP3 H153888 8.202 9.269 10.149 -0.3690 -1.1892 0.8831 27663TIP3 H253889 8.243 9.260 10.004 -0.5065 1.7062 0.6037 27664TIP3 OH253890 1.522 6.055 2.472 -0.7186 0.1299 -0.4755 27664TIP3 H153891 1.445 6.027 2.522 -0.5013 -1.0553 -0.7645 27664TIP3 H253892 1.490 6.124 2.415 -0.9637 1.6147 1.3437 27665TIP3 OH253893 12.052 3.882 1.307 -0.0419 0.3490 0.9582 27665TIP3 H153894 12.002 3.900 1.227 2.7470 1.0271 -0.7818 27665TIP3 H253895 12.062 3.787 1.308 1.5108 0.4358 -0.6674 27666TIP3 OH253896 5.846 9.643 14.798 -0.4109 0.0984 0.0084 27666TIP3 H153897 5.772 9.688 14.758 -0.2671 0.1915 -0.1515 27666TIP3 H253898 5.891 9.602 14.724 -0.2908 0.0580 0.1057 27667TIP3 OH253899 10.028 0.535 13.658 0.6205 0.3115 0.2801 27667TIP3 H153900 10.116 0.562 13.632 0.8808 -0.0032 0.8349 27667TIP3 H253901 10.018 0.448 13.619 -0.3561 1.2820 -1.8296 27668TIP3 OH253902 9.650 11.822 15.433 -0.5506 0.4155 0.5724 27668TIP3 H153903 9.637 11.904 15.384 2.5048 0.3080 -0.6259 27668TIP3 H253904 9.678 11.759 15.367 1.8067 -0.2689 2.1025 27669TIP3 OH253905 3.767 10.280 14.426 0.0411 -0.6365 0.3504 27669TIP3 H153906 3.752 10.185 14.434 0.0893 -0.5910 1.0391 27669TIP3 H253907 3.692 10.320 14.470 -0.9845 -0.3099 -1.5972 27670TIP3 OH253908 8.136 1.445 0.250 -0.5256 0.5744 0.0798 27670TIP3 H153909 8.162 1.480 0.336 -1.2326 -1.2911 1.1116 27670TIP3 H253910 8.215 1.451 0.197 0.0285 1.4505 0.9603 27671TIP3 OH253911 11.064 3.582 0.307 -0.6584 -0.0816 -0.1625 27671TIP3 H153912 11.020 3.508 0.266 0.0423 -0.4963 -0.1746 27671TIP3 H253913 11.038 3.578 0.399 0.7731 -1.4256 0.2350 27672TIP3 OH253914 1.388 11.095 0.153 0.3280 -0.0858 0.4217 27672TIP3 H153915 1.407 11.181 0.114 -1.0115 -0.0131 -0.1258 27672TIP3 H253916 1.293 11.087 0.148 0.4747 -1.8929 -0.1451 27673TIP3 OH253917 0.590 10.425 2.138 0.1664 0.0597 0.2157 27673TIP3 H153918 0.675 10.450 2.173 0.1899 1.2827 -0.6931 27673TIP3 H253919 0.594 10.329 2.133 2.6577 0.1651 -2.6220 27674TIP3 OH253920 3.956 10.958 14.613 -0.1960 -0.3766 -0.1047 27674TIP3 H153921 3.944 10.868 14.645 -0.0675 -0.4861 -0.3634 27674TIP3 H253922 4.024 10.951 14.545 0.1710 -0.0099 0.2166 27675TIP3 OH253923 4.774 6.965 12.739 -0.1717 -0.6026 -0.0937 27675TIP3 H153924 4.827 6.886 12.730 -0.6476 -0.9826 0.4170 27675TIP3 H253925 4.820 7.017 12.805 -1.0802 -1.4947 1.2942 27676TIP3 OH253926 10.969 3.967 12.065 0.1859 0.1827 -0.8683 27676TIP3 H153927 11.018 3.955 11.983 -1.5892 0.5495 -2.0287 27676TIP3 H253928 10.951 4.061 12.069 0.6982 0.2443 0.2269 27677TIP3 OH253929 3.285 3.561 14.116 -0.1796 -0.1950 -0.2207 27677TIP3 H153930 3.321 3.614 14.045 -0.4959 3.1839 1.9295 27677TIP3 H253931 3.360 3.516 14.153 1.3753 3.3864 1.4654 27678TIP3 OH253932 2.564 9.907 6.091 -0.2038 0.4378 -0.8099 27678TIP3 H153933 2.571 9.890 5.997 -2.2786 -4.3485 -0.3848 27678TIP3 H253934 2.474 9.885 6.112 0.6829 -0.4485 2.5884 27679TIP3 OH253935 2.252 0.433 1.338 -0.0849 -0.3424 0.3095 27679TIP3 H153936 2.207 0.511 1.368 -0.2953 0.6135 -2.2425 27679TIP3 H253937 2.317 0.414 1.406 -0.7759 1.3585 1.5002 27680TIP3 OH253938 4.338 5.520 14.424 0.1801 -0.6232 0.6994 27680TIP3 H153939 4.380 5.596 14.463 1.2038 -1.6067 1.6006 27680TIP3 H253940 4.265 5.499 14.483 1.0633 -1.4591 1.5195 27681TIP3 OH253941 6.276 3.875 1.780 0.2220 0.1608 0.0233 27681TIP3 H153942 6.212 3.912 1.840 1.1593 2.3364 -0.2195 27681TIP3 H253943 6.305 3.795 1.822 -0.8410 0.4273 1.3247 27682TIP3 OH253944 8.395 8.598 10.686 0.4449 0.3135 0.4440 27682TIP3 H153945 8.468 8.554 10.644 0.8797 1.6065 -0.2080 27682TIP3 H253946 8.417 8.596 10.780 1.4983 0.9800 0.2269 27683TIP3 OH253947 2.797 1.234 2.972 0.9660 -0.1424 0.1263 27683TIP3 H153948 2.821 1.306 3.029 2.0129 -0.3418 -0.0471 27683TIP3 H253949 2.738 1.180 3.024 2.2392 -0.5520 1.1926 27684TIP3 OH253950 7.952 5.080 1.849 -0.6323 -0.1180 -0.5390 27684TIP3 H153951 7.960 5.041 1.936 -2.6752 0.2059 -0.1540 27684TIP3 H253952 7.865 5.120 1.848 0.0741 1.5817 -2.0595 27685TIP3 OH253953 0.089 9.871 11.291 0.4791 -0.2803 -0.2588 27685TIP3 H153954 0.166 9.890 11.345 0.5386 0.8954 -0.7372 27685TIP3 H253955 0.092 9.935 11.220 -0.9965 -0.1303 -0.2281 27686TIP3 OH253956 1.584 5.150 0.402 0.4392 -0.2929 -0.0308 27686TIP3 H153957 1.606 5.105 0.320 -0.6531 -3.0093 1.0830 27686TIP3 H253958 1.589 5.083 0.469 -1.3124 1.2574 1.7638 27687TIP3 OH253959 9.004 0.970 10.664 0.2317 0.2868 0.5268 27687TIP3 H153960 9.005 1.055 10.708 1.8449 -0.5909 2.3285 27687TIP3 H253961 8.940 0.918 10.711 -0.6830 0.4377 -0.5130 27688TIP3 OH253962 7.980 0.448 11.537 -0.0357 0.2057 0.3859 27688TIP3 H153963 7.980 0.354 11.556 0.5886 0.1264 0.0479 27688TIP3 H253964 7.897 0.464 11.493 0.0875 -0.3020 -0.0447 27689TIP3 OH253965 0.041 7.461 4.259 0.3663 0.0697 0.0400 27689TIP3 H153966 0.055 7.468 4.354 -2.5082 1.7880 0.4391 27689TIP3 H253967 0.091 7.535 4.223 -1.2562 1.5172 0.6320 27690TIP3 OH253968 6.904 1.739 12.213 0.5435 -0.0858 0.1822 27690TIP3 H153969 6.949 1.709 12.134 0.4679 -1.3403 0.5939 27690TIP3 H253970 6.812 1.723 12.196 0.6260 -1.6071 1.0095 27691TIP3 OH253971 0.061 9.696 12.318 -0.5983 0.1011 -0.2206 27691TIP3 H153972 0.110 9.655 12.247 -1.1765 -2.2929 0.6763 27691TIP3 H253973 12.101 9.721 12.279 -0.2762 0.3599 -0.7587 27692TIP3 OH253974 1.135 9.548 14.490 0.1351 -0.6372 0.2228 27692TIP3 H153975 1.145 9.459 14.523 0.7314 -0.0764 1.6742 27692TIP3 H253976 1.207 9.596 14.531 0.0233 0.4505 -0.7943 27693TIP3 OH253977 1.932 8.004 0.226 0.0384 0.1339 -0.0517 27693TIP3 H153978 2.006 8.047 0.184 1.1771 -1.1456 0.5568 27693TIP3 H253979 1.970 7.960 0.302 -2.0225 3.0687 2.9651 27694TIP3 OH253980 1.052 11.377 2.232 0.0713 -0.0212 -0.1273 27694TIP3 H153981 1.011 11.463 2.241 0.7523 0.3683 -0.6725 27694TIP3 H253982 1.143 11.390 2.260 0.6110 -0.1677 -1.7142 27695TIP3 OH253983 11.526 2.213 6.619 0.1685 0.7577 -0.5272 27695TIP3 H153984 11.534 2.225 6.714 1.0392 -0.3119 -0.4523 27695TIP3 H253985 11.616 2.221 6.586 -0.3639 3.9100 -1.6569 27696TIP3 OH253986 2.342 5.580 14.628 0.0651 -0.3142 0.0649 27696TIP3 H153987 2.426 5.534 14.629 1.0433 1.3607 0.5051 27696TIP3 H253988 2.356 5.656 14.685 -1.8713 -0.1501 0.4075 27697TIP3 OH253989 6.618 8.250 10.852 0.1712 0.3110 0.0556 27697TIP3 H153990 6.697 8.201 10.875 1.2154 1.4792 -0.9200 27697TIP3 H253991 6.599 8.224 10.762 0.0013 0.7229 -0.0302 27698TIP3 OH253992 4.160 1.546 0.549 0.1945 0.1117 0.1476 27698TIP3 H153993 4.107 1.580 0.621 -1.6808 -0.5308 -0.8480 27698TIP3 H253994 4.236 1.603 0.545 -1.0256 1.8583 0.8760 27699TIP3 OH253995 0.573 4.973 6.276 -0.5397 0.3690 0.6038 27699TIP3 H153996 0.620 5.041 6.323 0.8975 0.5155 -0.9461 27699TIP3 H253997 0.480 4.992 6.292 -0.1615 2.4307 0.5569 27700TIP3 OH253998 2.006 8.448 1.374 -0.1408 -0.4355 -0.6613 27700TIP3 H153999 2.052 8.465 1.291 -0.1075 -1.8149 -0.9395 27700TIP3 H254000 2.051 8.504 1.438 -0.0224 0.4844 -1.5115 27701TIP3 OH254001 7.818 10.003 2.946 -0.0116 0.8996 -0.5443 27701TIP3 H154002 7.727 9.976 2.956 0.2952 0.2338 0.6659 27701TIP3 H254003 7.825 10.035 2.856 -1.9855 3.0182 -0.0307 27702TIP3 OH254004 6.023 6.044 0.693 0.3812 -0.6400 -0.0078 27702TIP3 H154005 6.074 6.003 0.763 -1.5925 -3.4083 -0.0370 27702TIP3 H254006 5.959 6.098 0.739 0.0380 -1.2955 0.3090 27703TIP3 OH254007 11.396 4.264 12.547 0.2124 -0.2414 0.2392 27703TIP3 H154008 11.302 4.248 12.552 0.2013 -0.3763 -0.3299 27703TIP3 H254009 11.405 4.346 12.499 0.3209 0.8258 2.0337 27704TIP3 OH254010 5.188 11.874 12.081 0.3204 0.4282 -0.0691 27704TIP3 H154011 5.175 11.789 12.040 -1.2304 1.0869 -1.0175 27704TIP3 H254012 5.252 11.918 12.024 0.7814 0.0729 0.1696 27705TIP3 OH254013 10.139 10.502 15.272 -0.1090 0.1490 -0.4264 27705TIP3 H154014 10.202 10.457 15.216 -0.4114 0.0004 -0.6469 27705TIP3 H254015 10.165 10.594 15.269 -0.7686 0.3116 -1.6767 27706TIP3 OH254016 7.190 1.564 14.776 0.1200 0.2954 0.2748 27706TIP3 H154017 7.147 1.481 14.757 -0.5246 1.0231 -1.6932 27706TIP3 H254018 7.120 1.629 14.772 1.1346 1.3750 -2.0153 27707TIP3 OH254019 9.242 7.584 13.206 -0.0175 0.3578 0.1726 27707TIP3 H154020 9.304 7.646 13.168 -0.4612 1.3210 0.9733 27707TIP3 H254021 9.296 7.507 13.228 0.8531 1.0662 0.5916 27708TIP3 OH254022 0.804 1.701 13.248 0.1747 0.0361 -0.4572 27708TIP3 H154023 0.750 1.779 13.245 1.5064 1.0722 1.2453 27708TIP3 H254024 0.742 1.628 13.238 -1.2688 1.2334 -0.4814 27709TIP3 OH254025 9.568 6.390 14.785 0.4551 1.0752 0.1772 27709TIP3 H154026 9.557 6.483 14.804 0.9232 1.5234 -1.5670 27709TIP3 H254027 9.532 6.379 14.698 0.8857 -0.2801 0.1493 27710TIP3 OH254028 4.764 7.100 14.046 -0.5264 -0.3975 -0.0103 27710TIP3 H154029 4.836 7.159 14.025 -0.5272 -0.1655 0.6215 27710TIP3 H254030 4.805 7.029 14.095 -0.8111 0.0072 0.8166 27711TIP3 OH254031 11.031 2.236 3.147 -0.2688 0.4943 -0.1319 27711TIP3 H154032 10.948 2.228 3.100 0.6831 -0.2992 -1.7774 27711TIP3 H254033 11.006 2.240 3.239 -2.0696 -0.9393 -0.5043 27712TIP3 OH254034 9.936 8.598 1.727 0.7482 0.0320 0.0693 27712TIP3 H154035 9.904 8.607 1.817 1.8111 -0.5758 0.5250 27712TIP3 H254036 9.985 8.516 1.727 1.9917 0.7552 -0.6828 27713TIP3 OH254037 9.156 10.030 0.855 -0.3925 0.5488 -0.1559 27713TIP3 H154038 9.202 9.968 0.798 -0.6387 0.4369 -0.2359 27713TIP3 H254039 9.223 10.061 0.916 0.0261 1.1444 -0.8982 27714TIP3 OH254040 6.454 5.299 11.907 -0.2766 -0.7052 -0.6922 27714TIP3 H154041 6.406 5.278 11.987 -0.9335 0.0264 -0.8779 27714TIP3 H254042 6.520 5.362 11.935 0.6720 -1.7838 -0.4185 27715TIP3 OH254043 0.823 2.946 2.010 -0.1525 -0.0355 -0.0098 27715TIP3 H154044 0.861 2.859 2.018 -0.1944 -0.4945 -3.4267 27715TIP3 H254045 0.888 2.997 1.963 -0.9804 1.1933 0.1234 27716TIP3 OH254046 7.421 1.585 14.942 0.9902 0.2840 -0.0409 27716TIP3 H154047 7.362 1.577 14.867 1.8928 2.1490 -1.0265 27716TIP3 H254048 7.383 1.656 14.994 1.3934 0.2771 0.2632 27717TIP3 OH254049 10.836 9.924 14.468 -0.0506 0.0577 0.1190 27717TIP3 H154050 10.822 9.830 14.473 -0.9044 0.0998 -1.2051 27717TIP3 H254051 10.790 9.960 14.544 -0.0146 -0.5587 0.4309 27718TIP3 OH254052 11.837 2.936 11.064 -0.1848 -0.1478 -0.2009 27718TIP3 H154053 11.793 2.867 11.115 -0.4417 -0.3641 -0.7030 27718TIP3 H254054 11.923 2.945 11.104 -0.7727 0.4442 0.9487 27719TIP3 OH254055 7.006 1.415 13.492 0.6242 0.5270 -0.1790 27719TIP3 H154056 6.977 1.464 13.415 -3.4065 -0.3295 0.5288 27719TIP3 H254057 7.021 1.326 13.461 0.6793 0.5755 -0.2888 27720TIP3 OH254058 12.050 2.616 10.736 0.5169 -0.4166 0.4564 27720TIP3 H154059 0.011 2.608 10.692 0.4303 -1.4066 0.4506 27720TIP3 H254060 11.987 2.575 10.677 0.0862 -0.0401 0.6412 27721TIP3 OH254061 1.858 9.916 15.374 -0.6399 -0.1144 -0.1216 27721TIP3 H154062 1.822 9.829 15.360 -1.5426 0.4832 -1.8083 27721TIP3 H254063 1.942 9.915 15.328 -0.2935 -0.3049 0.5008 27722TIP3 OH254064 11.757 8.715 6.202 0.0119 -0.5066 -0.7966 27722TIP3 H154065 11.733 8.801 6.167 1.2126 -0.0977 -0.6554 27722TIP3 H254066 11.674 8.668 6.207 -0.6777 0.6591 -0.8124 27723TIP3 OH254067 4.536 10.936 2.696 -0.7488 1.1016 -0.2095 27723TIP3 H154068 4.453 10.964 2.656 -1.3108 -0.2004 -0.0022 27723TIP3 H254069 4.537 10.841 2.686 0.1045 0.9649 0.9723 27724TIP3 OH254070 9.707 8.182 13.503 -0.2454 -0.5354 0.2870 27724TIP3 H154071 9.678 8.240 13.573 -1.9268 -0.7507 -0.1877 27724TIP3 H254072 9.628 8.136 13.476 0.9755 -2.8558 0.4517 27725TIP3 OH254073 7.131 11.998 11.234 0.4236 0.0544 -0.3870 27725TIP3 H154074 7.213 11.951 11.223 1.2330 1.6904 -1.9081 27725TIP3 H254075 7.142 12.048 11.315 0.6841 -0.1955 -0.2699 27726TIP3 OH254076 4.034 5.048 0.560 0.4677 -0.1261 0.4313 27726TIP3 H154077 3.950 5.017 0.525 0.1738 0.0668 0.9552 27726TIP3 H254078 4.034 5.142 0.543 0.1163 0.0495 1.3519 27727TIP3 OH254079 5.595 6.130 14.715 -0.2639 -0.7129 0.2185 27727TIP3 H154080 5.577 6.135 14.621 0.3730 -0.7257 0.0914 27727TIP3 H254081 5.656 6.056 14.723 0.1219 -0.3570 0.5742 27728TIP3 OH254082 8.989 12.113 15.218 -0.5173 -0.2231 -0.3281 27728TIP3 H154083 8.941 0.013 15.298 2.0069 0.1641 1.2081 27728TIP3 H254084 9.072 12.078 15.250 1.0419 0.9234 -2.7839 27729TIP3 OH254085 9.590 2.178 6.025 -0.0092 -0.5977 -0.3463 27729TIP3 H154086 9.676 2.142 6.001 2.4789 2.2210 3.1695 27729TIP3 H254087 9.591 2.266 5.989 0.2371 0.7032 2.6209 27730TIP3 OH254088 9.056 10.577 8.972 0.2340 -0.2600 -0.2334 27730TIP3 H154089 9.061 10.487 9.007 -0.7646 0.3270 1.5682 27730TIP3 H254090 9.147 10.604 8.965 0.5312 -0.5908 1.6204 27731TIP3 OH254091 11.841 0.799 13.758 -0.0405 -0.7329 -0.0892 27731TIP3 H154092 11.852 0.725 13.698 -1.6892 -0.4559 -0.7787 27731TIP3 H254093 11.844 0.760 13.845 0.0309 -1.4707 -0.4148 27732TIP3 OH254094 0.970 1.235 13.218 -0.1734 -1.1511 0.1962 27732TIP3 H154095 0.910 1.267 13.286 1.5501 0.4381 1.0476 27732TIP3 H254096 0.987 1.312 13.164 0.8416 -1.6578 -0.2222 27733TIP3 OH254097 9.181 6.866 4.360 -0.0020 -0.0625 -0.6458 27733TIP3 H154098 9.267 6.874 4.318 0.8664 0.3918 1.0928 27733TIP3 H254099 9.199 6.884 4.453 -2.2282 1.5734 -0.4466 27734TIP3 OH254100 6.458 5.433 10.582 0.0013 -0.3484 0.4302 27734TIP3 H154101 6.381 5.487 10.562 0.1427 -0.2166 0.2308 27734TIP3 H254102 6.484 5.460 10.670 -1.4019 -1.8568 1.3451 27735TIP3 OH254103 1.339 4.198 15.144 -0.4756 0.2433 -0.4820 27735TIP3 H154104 1.369 4.272 15.197 -0.3867 1.2286 -1.8444 27735TIP3 H254105 1.417 4.169 15.097 -0.5966 -0.4794 -0.2420 27736TIP3 OH254106 11.896 8.722 5.912 -0.1566 -0.0254 0.8403 27736TIP3 H154107 11.809 8.683 5.916 -0.3881 0.0297 -1.9782 27736TIP3 H254108 11.899 8.767 5.827 2.3342 0.6974 1.2198 27737TIP3 OH254109 3.551 0.474 12.974 -0.2657 0.8471 -0.2299 27737TIP3 H154110 3.487 0.403 12.978 -0.4690 1.0560 0.4392 27737TIP3 H254111 3.526 0.524 12.897 0.8687 -0.7084 -1.6839 27738TIP3 OH254112 6.655 9.980 1.416 0.2580 0.3477 -0.1083 27738TIP3 H154113 6.650 9.999 1.509 0.7109 -0.4359 0.0875 27738TIP3 H254114 6.637 9.886 1.410 1.3971 0.1521 -0.6834 27739TIP3 OH254115 2.293 2.536 14.925 0.0376 -0.2229 -0.5654 27739TIP3 H154116 2.234 2.504 14.993 -0.1457 0.2316 -0.5092 27739TIP3 H254117 2.236 2.556 14.851 0.1988 -0.4095 -0.7402 27740TIP3 OH254118 8.671 2.369 11.496 -0.2871 -0.4044 -0.0519 27740TIP3 H154119 8.593 2.324 11.465 -0.6381 0.0809 0.1171 27740TIP3 H254120 8.701 2.420 11.420 0.1248 -0.9366 -0.2514 27741TIP3 OH254121 3.288 2.763 12.599 -0.0518 0.1944 0.5673 27741TIP3 H154122 3.260 2.848 12.631 0.2189 -0.4711 2.7168 27741TIP3 H254123 3.379 2.754 12.628 0.1853 -0.5121 -0.3182 27742TIP3 OH254124 9.954 5.372 13.547 0.0514 0.2354 -0.0096 27742TIP3 H154125 10.013 5.297 13.537 -0.6112 -0.6598 2.1504 27742TIP3 H254126 9.885 5.341 13.606 0.4654 2.8970 2.1025 27743TIP3 OH254127 0.213 10.596 4.983 0.6639 -0.1641 -0.2957 27743TIP3 H154128 0.279 10.647 5.030 -0.2456 0.3265 0.4749 27743TIP3 H254129 0.264 10.536 4.928 1.7518 0.8461 -0.4344 27744TIP3 OH254130 3.732 2.719 11.462 -0.2141 -0.2128 0.0605 27744TIP3 H154131 3.746 2.756 11.549 0.3858 0.8301 -0.4617 27744TIP3 H254132 3.699 2.791 11.409 -1.5608 -1.0917 -0.3440 27745TIP3 OH254133 1.727 2.703 2.636 0.0435 0.5258 -0.1095 27745TIP3 H154134 1.687 2.626 2.597 0.2432 -0.5392 1.6464 27745TIP3 H254135 1.686 2.711 2.722 1.8321 0.8303 0.7817 27746TIP3 OH254136 7.708 1.887 13.484 0.5927 -0.7520 0.1011 27746TIP3 H154137 7.625 1.931 13.500 0.5428 -0.8027 -0.0095 27746TIP3 H254138 7.724 1.835 13.563 -0.6775 -2.6039 -0.7735 27747TIP3 OH254139 7.682 11.883 4.496 -0.5561 -0.1046 -0.2229 27747TIP3 H154140 7.640 11.874 4.411 1.7464 1.5981 -1.6610 27747TIP3 H254141 7.730 11.802 4.508 -0.0146 0.0745 -1.0996 27748TIP3 OH254142 10.041 12.062 11.974 -0.1973 0.0402 0.3962 27748TIP3 H154143 10.117 12.060 11.916 -0.6386 2.0715 -0.3702 27748TIP3 H254144 10.068 12.013 12.051 0.6606 -2.1956 -1.1962 27749TIP3 OH254145 7.864 10.547 10.032 0.5056 0.0131 0.5582 27749TIP3 H154146 7.787 10.598 10.058 -1.0652 -2.7290 1.7834 27749TIP3 H254147 7.938 10.590 10.076 -0.4739 1.9467 0.4322 27750TIP3 OH254148 5.092 9.654 15.350 -0.1021 0.5342 0.0594 27750TIP3 H154149 5.182 9.623 15.357 0.6869 1.8042 -2.7334 27750TIP3 H254150 5.076 9.701 15.432 1.2134 -0.9174 1.2105 27751TIP3 OH254151 7.163 0.711 4.464 0.1436 -0.5667 -0.8143 27751TIP3 H154152 7.070 0.712 4.443 -0.2198 -3.0111 0.2826 27751TIP3 H254153 7.166 0.684 4.556 1.9138 1.0502 -0.3361 27752TIP3 OH254154 11.327 5.327 5.610 -0.5190 -0.2373 0.4202 27752TIP3 H154155 11.407 5.312 5.660 -0.6595 1.1291 1.0950 27752TIP3 H254156 11.357 5.334 5.519 -0.1536 -1.8081 0.3798 27753TIP3 OH254157 0.255 2.366 10.936 -0.5564 0.0409 0.5521 27753TIP3 H154158 0.163 2.349 10.918 -0.4860 0.5747 -0.4193 27753TIP3 H254159 0.257 2.455 10.972 -0.4252 0.0246 0.5891 27754TIP3 OH254160 8.187 4.724 3.530 0.2963 -0.0069 0.2015 27754TIP3 H154161 8.279 4.745 3.517 0.5381 -0.1960 1.5196 27754TIP3 H254162 8.141 4.779 3.467 1.3471 -0.5199 -1.0578 27755TIP3 OH254163 7.872 10.174 4.210 0.4070 0.1265 -0.1824 27755TIP3 H154164 7.845 10.132 4.128 2.3277 -2.8563 0.5409 27755TIP3 H254165 7.945 10.231 4.185 1.4460 -1.3015 -0.5425 27756TIP3 OH254166 8.301 10.953 13.283 0.2799 -1.1553 0.3815 27756TIP3 H154167 8.289 10.978 13.375 0.5220 -0.1901 0.1649 27756TIP3 H254168 8.228 10.894 13.265 -1.5591 0.9781 0.3837 27757TIP3 OH254169 11.640 2.936 5.060 0.5399 0.5040 0.2198 27757TIP3 H154170 11.643 2.987 4.979 0.4059 -0.1153 -0.1821 27757TIP3 H254171 11.591 2.857 5.037 1.5012 -0.2324 0.5846 27758TIP3 OH254172 6.124 2.217 11.719 -0.0561 -0.1458 -0.0477 27758TIP3 H154173 6.206 2.168 11.728 0.2544 -0.1681 -2.3461 27758TIP3 H254174 6.073 2.192 11.796 0.9457 -2.4126 -0.0299 27759TIP3 OH254175 2.140 9.154 2.922 0.4246 -0.1132 0.3634 27759TIP3 H154176 2.184 9.069 2.920 -0.8130 -0.7851 0.3239 27759TIP3 H254177 2.047 9.133 2.909 0.2128 1.3389 -0.7026 27760TIP3 OH254178 0.917 4.659 2.567 0.4167 -0.5037 0.4493 27760TIP3 H154179 0.901 4.726 2.501 1.7661 1.5818 2.1032 27760TIP3 H254180 0.830 4.632 2.596 -0.1570 -0.0604 -0.8179 27761TIP3 OH254181 8.388 6.910 11.219 -0.0910 0.1041 -0.1513 27761TIP3 H154182 8.472 6.921 11.175 0.2074 -2.2605 -0.3217 27761TIP3 H254183 8.343 6.843 11.168 -0.7649 -0.9401 1.6950 27762TIP3 OH254184 3.097 0.454 10.994 0.0599 -0.5039 -0.3575 27762TIP3 H154185 3.064 0.394 10.927 1.3627 -1.3676 -0.2554 27762TIP3 H254186 3.186 0.424 11.011 -0.0720 0.0262 1.3944 27763TIP3 OH254187 8.973 2.591 9.740 -0.2041 0.5607 0.3254 27763TIP3 H154188 8.985 2.535 9.663 -1.8632 1.2639 -0.4982 27763TIP3 H254189 9.054 2.581 9.790 0.3346 -1.0258 -0.7841 27764TIP3 OH254190 3.064 0.693 6.328 -0.5951 0.1726 0.2616 27764TIP3 H154191 3.120 0.638 6.272 -0.5621 2.1037 -1.7820 27764TIP3 H254192 3.077 0.782 6.294 -1.2303 1.3712 2.9018 27765TIP3 OH254193 4.792 11.475 12.664 -0.1517 0.0799 0.4307 27765TIP3 H154194 4.703 11.505 12.646 -0.5578 0.6800 2.9817 27765TIP3 H254195 4.833 11.548 12.710 1.3002 -0.5964 0.2537 27766TIP3 OH254196 0.531 4.273 12.105 0.9234 0.0275 0.0403 27766TIP3 H154197 0.559 4.191 12.064 1.6920 0.3073 -0.0095 27766TIP3 H254198 0.452 4.249 12.154 2.1538 -1.1622 1.5364 27767TIP3 OH254199 6.160 12.003 0.053 -0.6663 -0.2573 -0.1612 27767TIP3 H154200 6.179 11.958 0.136 -0.2986 1.8570 0.9781 27767TIP3 H254201 6.079 12.052 0.070 -1.4384 -0.9845 -1.5819 27768TIP3 OH254202 10.130 11.587 12.082 0.3401 -0.1959 -0.7828 27768TIP3 H154203 10.076 11.540 12.018 0.6237 -0.7463 -0.6184 27768TIP3 H254204 10.067 11.634 12.137 -0.1072 -2.1851 0.4999 27769TIP3 OH254205 1.589 5.312 12.029 -0.0709 -0.1075 -0.0860 27769TIP3 H154206 1.537 5.231 12.026 0.6167 -0.5896 0.5771 27769TIP3 H254207 1.673 5.284 12.065 -0.5032 1.2587 2.1532 27770TIP3 OH254208 8.854 0.624 10.445 0.3002 0.4432 -0.2101 27770TIP3 H154209 8.837 0.558 10.377 1.8049 0.0604 -0.2575 27770TIP3 H254210 8.949 0.624 10.454 0.3323 2.5761 -0.1546 27771TIP3 OH254211 1.915 8.499 5.745 0.5834 0.5056 1.2640 27771TIP3 H154212 1.865 8.526 5.668 1.4308 -0.6503 0.2777 27771TIP3 H254213 1.941 8.582 5.786 -0.2687 1.1365 0.5861 27772TIP3 OH254214 4.526 4.601 1.817 0.1855 0.1428 0.0126 27772TIP3 H154215 4.474 4.522 1.804 0.2704 -0.0333 0.6976 27772TIP3 H254216 4.463 4.669 1.838 -0.0163 0.5756 -1.8021 27773TIP3 OH254217 1.343 0.342 0.894 -0.1088 -0.0586 0.1129 27773TIP3 H154218 1.372 0.297 0.973 -0.7629 0.8588 0.9061 27773TIP3 H254219 1.372 0.432 0.906 2.4099 -0.4883 -2.0832 27774TIP3 OH254220 5.258 6.591 14.782 0.1359 -0.1680 0.6077 27774TIP3 H154221 5.240 6.502 14.814 -0.9756 -0.2236 -0.0848 27774TIP3 H254222 5.261 6.645 14.861 0.7409 -0.8111 1.0283 27775TIP3 OH254223 10.303 5.829 4.971 0.4334 0.4543 -0.5143 27775TIP3 H154224 10.318 5.857 4.881 -0.8534 0.9887 -0.5866 27775TIP3 H254225 10.214 5.793 4.970 0.5318 0.1523 0.4752 27776TIP3 OH254226 10.646 8.743 0.420 0.1105 0.7286 -0.2086 27776TIP3 H154227 10.682 8.718 0.505 0.5261 -1.2541 -0.8989 27776TIP3 H254228 10.666 8.836 0.411 0.6425 0.8146 1.5660 27777TIP3 OH254229 1.532 6.778 10.524 -0.0914 0.5468 -0.6114 27777TIP3 H154230 1.498 6.850 10.578 -1.1125 -2.0550 2.5808 27777TIP3 H254231 1.627 6.784 10.533 -0.2163 0.2859 1.5474 27778TIP3 OH254232 0.259 4.512 12.441 0.1159 -0.0934 0.1649 27778TIP3 H154233 0.287 4.585 12.387 -0.8480 -0.1882 -0.4939 27778TIP3 H254234 0.163 4.519 12.442 -0.1031 -2.1754 -1.1246 27779TIP3 OH254235 1.145 8.043 1.067 0.0879 0.5659 0.0077 27779TIP3 H154236 1.224 8.089 1.096 -0.1230 0.7382 0.3169 27779TIP3 H254237 1.123 8.084 0.984 0.4111 0.4103 -0.1584 27780TIP3 OH254238 8.489 7.778 15.057 0.0157 -0.0350 -0.1037 27780TIP3 H154239 8.545 7.855 15.067 -0.2378 0.1715 -0.2656 27780TIP3 H254240 8.403 7.808 15.086 0.2708 -0.7304 1.4897 27781TIP3 OH254241 10.942 0.989 15.140 -0.0613 -0.0045 -0.3290 27781TIP3 H154242 10.956 0.903 15.177 0.9472 0.2394 -0.1259 27781TIP3 H254243 11.005 0.995 15.068 1.0083 1.1633 0.6715 27782TIP3 OH254244 1.058 9.612 0.113 0.6099 0.3862 0.4552 27782TIP3 H154245 1.150 9.619 0.086 0.3016 -0.6357 -1.0195 27782TIP3 H254246 1.017 9.692 0.082 0.9055 0.6347 0.7031 27783TIP3 OH254247 1.105 0.587 0.947 0.0202 -0.8924 0.8255 27783TIP3 H154248 1.132 0.536 0.871 -3.4497 -0.8621 -0.6047 27783TIP3 H254249 1.057 0.525 1.002 0.2926 -0.3292 1.7277 27784TIP3 OH254250 7.084 9.527 1.132 0.1264 -0.3576 0.6590 27784TIP3 H154251 7.031 9.499 1.207 -1.9697 2.1625 0.2662 27784TIP3 H254252 7.042 9.487 1.056 -0.8270 1.0059 0.4257 27785TIP3 OH254253 8.721 4.810 13.551 0.1079 0.6333 -0.5637 27785TIP3 H154254 8.694 4.796 13.460 0.5157 -0.2314 -0.5590 27785TIP3 H254255 8.796 4.869 13.545 0.2200 0.4702 -0.8039 27786TIP3 OH254256 5.879 4.154 12.498 -0.4871 -0.1227 0.5654 27786TIP3 H154257 5.893 4.244 12.528 -3.4386 0.8678 -0.6070 27786TIP3 H254258 5.921 4.151 12.412 -0.8728 0.3354 0.3559 27787TIP3 OH254259 3.819 5.065 1.100 -0.0165 0.1879 0.1918 27787TIP3 H154260 3.856 4.988 1.143 1.7897 0.2482 -1.1539 27787TIP3 H254261 3.732 5.038 1.072 0.1259 -0.9535 0.7909 27788TIP3 OH254262 7.750 5.433 2.930 -0.1793 0.2792 0.3775 27788TIP3 H154263 7.700 5.494 2.984 -0.4704 0.2489 0.1430 27788TIP3 H254264 7.791 5.489 2.863 -0.3045 0.2405 0.2683 27789TIP3 OH254265 5.609 5.374 2.903 -0.0308 -0.4826 0.1751 27789TIP3 H154266 5.662 5.415 2.971 -2.4070 1.8521 0.8236 27789TIP3 H254267 5.612 5.281 2.922 1.3405 -0.1256 1.9668 27790TIP3 OH254268 1.164 0.463 0.292 -0.2263 0.1510 0.0238 27790TIP3 H154269 1.223 0.538 0.289 0.3501 -0.2849 0.3225 27790TIP3 H254270 1.087 0.491 0.242 0.0068 0.9146 0.0822 27791TIP3 OH254271 10.454 11.099 1.031 0.2855 -0.2400 0.2244 27791TIP3 H154272 10.523 11.161 1.055 -1.0423 0.3238 3.0812 27791TIP3 H254273 10.496 11.013 1.032 1.0331 0.1228 1.5952 27792TIP3 OH254274 2.540 5.012 14.285 -0.2842 -0.4057 0.5183 27792TIP3 H154275 2.576 4.987 14.201 1.3485 -0.0238 1.0615 27792TIP3 H254276 2.506 5.101 14.272 -0.2354 -0.4339 0.2118 27793TIP3 OH254277 3.927 8.314 0.161 -0.0784 0.5317 0.3181 27793TIP3 H154278 3.937 8.219 0.167 -5.2747 -0.3307 0.4281 27793TIP3 H254279 3.984 8.340 0.089 1.4721 -2.6688 0.2485 27794TIP3 OH254280 7.283 0.226 2.958 -0.0296 0.1356 0.9589 27794TIP3 H154281 7.241 0.143 2.937 -0.1946 0.5195 -0.3176 27794TIP3 H254282 7.211 0.285 2.978 -0.1248 0.6976 -0.8763 27795TIP3 OH254283 10.267 5.807 12.579 -0.4397 -0.4073 -0.0705 27795TIP3 H154284 10.262 5.865 12.503 -0.8772 -1.3156 -0.7418 27795TIP3 H254285 10.300 5.864 12.649 0.7564 0.2563 -1.1239 27796TIP3 OH254286 0.524 5.117 1.895 0.4059 0.1995 0.5771 27796TIP3 H154287 0.601 5.174 1.893 1.0012 -0.6100 -1.0330 27796TIP3 H254288 0.449 5.176 1.888 0.9722 0.8546 0.0231 27797TIP3 OH254289 8.684 2.287 14.659 0.0899 -0.7678 0.4648 27797TIP3 H154290 8.742 2.260 14.730 1.3620 1.5157 0.3682 27797TIP3 H254291 8.597 2.291 14.700 0.4121 -1.6498 1.2909 27798TIP3 OH254292 10.647 8.938 12.719 0.3750 0.0895 0.2441 27798TIP3 H154293 10.659 8.844 12.736 -0.4629 0.1448 1.2686 27798TIP3 H254294 10.655 8.978 12.805 -0.0329 0.8708 -0.0763 27799TIP3 OH254295 11.812 12.064 14.544 0.7627 -0.6213 -0.1806 27799TIP3 H154296 11.880 12.045 14.609 1.0912 0.7513 -0.0851 27799TIP3 H254297 11.852 12.040 14.461 2.3593 2.2753 -0.4072 27800TIP3 OH254298 0.068 3.047 14.630 -0.2253 -0.1076 -0.4337 27800TIP3 H154299 12.106 3.005 14.631 -0.4954 0.4423 0.0000 27800TIP3 H254300 0.056 3.125 14.576 0.0446 -0.1138 -0.5059 27801TIP3 OH254301 4.748 8.613 9.619 0.4727 0.3322 -0.2368 27801TIP3 H154302 4.660 8.608 9.580 -0.2140 0.5544 1.1872 27801TIP3 H254303 4.731 8.640 9.710 2.0791 1.0839 -0.1406 27802TIP3 OH254304 8.416 11.864 4.130 -0.1709 -0.1088 0.5359 27802TIP3 H154305 8.365 11.833 4.055 -1.4281 -2.1866 2.1344 27802TIP3 H254306 8.486 11.800 4.140 -1.2375 -1.0682 2.3133 27803TIP3 OH254307 6.879 1.054 14.067 0.2860 -0.3957 -0.1960 27803TIP3 H154308 6.845 1.132 14.024 -0.1109 -0.3329 0.2232 27803TIP3 H254309 6.957 1.086 14.114 0.6986 -0.4584 -0.8283 27804TIP3 OH254310 3.281 10.551 14.291 -0.1498 -0.0467 0.1505 27804TIP3 H154311 3.235 10.467 14.299 -0.4226 0.0767 -0.1204 27804TIP3 H254312 3.222 10.607 14.241 0.1560 0.2188 0.0805 27805TIP3 OH254313 9.845 0.326 3.682 0.3207 -0.1111 0.2008 27805TIP3 H154314 9.750 0.319 3.673 0.3760 1.0285 -1.7575 27805TIP3 H254315 9.880 0.299 3.597 1.7006 0.4894 0.5408 27806TIP3 OH254316 0.903 1.049 11.352 -0.0304 -0.5547 0.5353 27806TIP3 H154317 0.943 0.964 11.372 0.9612 0.0361 1.1478 27806TIP3 H254318 0.826 1.052 11.408 0.3745 -0.7222 1.1180 27807TIP3 OH254319 0.023 1.493 5.601 0.1555 -0.2991 0.2414 27807TIP3 H154320 0.113 1.480 5.630 0.8386 0.3215 -1.4628 27807TIP3 H254321 0.024 1.470 5.508 -1.7555 -1.5098 0.4710 27808TIP3 OH254322 1.022 3.271 9.781 0.4851 -0.0881 -0.3771 27808TIP3 H154323 0.932 3.251 9.806 0.3145 1.5090 0.4454 27808TIP3 H254324 1.035 3.226 9.699 -1.1887 -0.0950 -0.6725 27809TIP3 OH254325 6.230 5.493 10.910 0.1407 -0.1861 0.2604 27809TIP3 H154326 6.321 5.463 10.902 0.1000 -0.5448 1.0290 27809TIP3 H254327 6.197 5.450 10.989 -0.4658 0.5344 0.4195 27810TIP3 OH254328 7.745 1.553 12.224 0.1393 0.0873 0.0155 27810TIP3 H154329 7.776 1.590 12.306 -1.2614 0.5056 0.3847 27810TIP3 H254330 7.740 1.627 12.164 0.4967 -0.0986 -0.2505 27811TIP3 OH254331 10.647 2.071 3.323 0.1522 -0.2405 0.1029 27811TIP3 H154332 10.565 2.118 3.337 1.5005 2.7748 -1.1588 27811TIP3 H254333 10.689 2.068 3.409 -0.1104 0.6842 0.2740 27812TIP3 OH254334 2.033 7.697 11.391 0.9469 0.2160 -0.1725 27812TIP3 H154335 1.974 7.687 11.466 0.7119 -1.6709 -0.5549 27812TIP3 H254336 2.092 7.622 11.396 0.8758 -0.0046 -1.8940 27813TIP3 OH254337 4.116 12.054 4.847 0.2475 -0.1500 -0.0109 27813TIP3 H154338 4.207 12.048 4.815 -0.1045 1.4454 -1.4175 27813TIP3 H254339 4.067 12.088 4.772 -1.1516 0.9713 1.3770 27814TIP3 OH254340 1.826 5.582 14.635 -0.0498 0.2322 0.3014 27814TIP3 H154341 1.878 5.656 14.666 -0.6696 -0.2203 2.5361 27814TIP3 H254342 1.888 5.511 14.623 0.2162 0.4442 0.4227 27815TIP3 OH254343 6.553 8.015 13.386 -0.3201 0.0824 -0.5520 27815TIP3 H154344 6.609 8.030 13.309 0.0950 1.2275 -0.0563 27815TIP3 H254345 6.513 8.101 13.403 -0.9834 -0.3428 0.0627 27816TIP3 OH254346 3.201 9.766 12.488 -0.0151 0.1011 0.6014 27816TIP3 H154347 3.150 9.700 12.535 0.1784 1.4208 2.7659 27816TIP3 H254348 3.292 9.740 12.501 0.1465 1.4708 2.6914 27817TIP3 OH254349 11.484 1.950 4.303 -0.3434 0.6361 -0.1821 27817TIP3 H154350 11.457 1.872 4.350 -1.7498 1.7289 0.9235 27817TIP3 H254351 11.522 2.006 4.370 -0.6971 1.4760 -0.6649 27818TIP3 OH254352 11.678 10.079 9.907 -0.3972 -0.0051 0.6146 27818TIP3 H154353 11.729 10.062 9.828 -1.7008 -0.4415 -0.1574 27818TIP3 H254354 11.701 10.007 9.966 -1.2510 -1.0851 -0.3196 27819TIP3 OH254355 11.329 5.976 11.653 0.7556 -0.4302 0.2748 27819TIP3 H154356 11.343 5.905 11.590 1.0775 -1.0465 1.0181 27819TIP3 H254357 11.335 6.056 11.601 0.7324 -0.9337 -0.5218 27820TIP3 OH254358 5.944 0.149 15.203 -0.3058 0.1878 0.1037 27820TIP3 H154359 6.022 0.163 15.149 0.2811 -1.4527 0.4700 27820TIP3 H254360 5.876 0.201 15.160 0.7812 1.0026 -0.6944 27821TIP3 OH254361 7.883 8.537 1.129 0.3845 0.7144 -0.4766 27821TIP3 H154362 7.830 8.513 1.206 -0.9862 -3.1960 -2.3868 27821TIP3 H254363 7.969 8.498 1.146 1.5075 3.4890 0.7765 27822TIP3 OH254364 10.382 3.103 4.901 -0.4270 0.9268 0.3941 27822TIP3 H154365 10.411 3.020 4.862 -0.3341 1.3427 -0.4497 27822TIP3 H254366 10.290 3.111 4.875 -0.4462 1.0674 0.5039 27823TIP3 OH254367 0.668 6.441 15.033 0.0737 -0.7339 -0.5142 27823TIP3 H154368 0.743 6.422 14.977 0.5608 1.1639 -0.5528 27823TIP3 H254369 0.594 6.447 14.973 0.1484 -1.1139 -0.6497 27824TIP3 OH254370 2.384 3.570 12.349 -0.0331 -0.2576 -0.0224 27824TIP3 H154371 2.324 3.641 12.371 -0.6944 -0.5379 -0.8817 27824TIP3 H254372 2.421 3.595 12.265 -0.0180 -0.7692 -0.1720 27825TIP3 OH254373 0.012 10.037 2.130 0.5161 0.0931 0.3687 27825TIP3 H154374 0.040 10.078 2.048 -0.3060 0.1648 0.1180 27825TIP3 H254375 0.033 9.944 2.120 3.1994 0.5111 1.2749 27826TIP3 OH254376 11.548 9.106 5.424 0.4509 -0.2509 -0.6230 27826TIP3 H154377 11.637 9.131 5.447 0.7305 0.6377 -2.4715 27826TIP3 H254378 11.543 9.012 5.443 0.5314 0.3458 3.0599 27827TIP3 OH254379 0.430 5.730 11.227 0.0924 0.5081 0.6315 27827TIP3 H154380 0.424 5.729 11.131 2.2264 3.0277 0.3398 27827TIP3 H254381 0.342 5.753 11.256 -0.2290 1.2821 -0.8524 27828TIP3 OH254382 4.558 3.683 13.051 0.3427 0.4633 0.0590 27828TIP3 H154383 4.505 3.753 13.014 -1.2267 -1.1542 -0.8878 27828TIP3 H254384 4.586 3.717 13.136 1.7826 3.2084 -1.3668 27829TIP3 OH254385 0.496 5.751 14.910 0.2962 -0.5237 -0.5233 27829TIP3 H154386 0.462 5.699 14.983 -0.4216 -0.8389 -1.0744 27829TIP3 H254387 0.456 5.837 14.922 -0.1486 -0.6941 -0.7771 27830TIP3 OH254388 8.180 4.244 1.598 -0.4955 0.2898 -0.1011 27830TIP3 H154389 8.148 4.226 1.510 2.1531 1.0024 -1.3092 27830TIP3 H254390 8.222 4.162 1.625 0.9295 0.8224 -0.6055 27831TIP3 OH254391 3.081 8.759 15.107 0.7270 0.0598 -0.0939 27831TIP3 H154392 2.996 8.758 15.062 0.8771 -0.2712 -0.3785 27831TIP3 H254393 3.075 8.832 15.168 0.1491 -0.1046 0.0521 27832TIP3 OH254394 4.977 4.790 13.090 0.0073 -0.1737 -0.1746 27832TIP3 H154395 4.883 4.789 13.068 0.2805 -0.4241 -1.4255 27832TIP3 H254396 5.012 4.711 13.049 0.6771 -0.3666 0.7525 27833TIP3 OH254397 1.570 1.750 14.615 -0.0348 -0.3911 0.6273 27833TIP3 H154398 1.484 1.716 14.589 -0.8312 0.8161 1.5580 27833TIP3 H254399 1.550 1.824 14.672 1.6008 1.5892 -1.2036 27834TIP3 OH254400 2.683 5.530 10.201 0.3665 -0.0079 0.1500 27834TIP3 H154401 2.636 5.527 10.117 -2.2608 1.0201 1.4707 27834TIP3 H254402 2.615 5.520 10.267 2.1273 0.8647 2.2289 27835TIP3 OH254403 10.498 3.172 9.724 0.1340 0.3645 0.2720 27835TIP3 H154404 10.430 3.180 9.657 0.8804 -0.1861 -0.5832 27835TIP3 H254405 10.516 3.078 9.728 0.9553 0.5180 0.3529 27836TIP3 OH254406 4.901 1.994 13.111 -0.0254 0.3533 0.2657 27836TIP3 H154407 4.890 2.083 13.144 -1.5429 0.5767 -0.7275 27836TIP3 H254408 4.941 2.004 13.025 1.0180 -0.0309 0.6886 27837TIP3 OH254409 10.538 11.863 13.348 -0.0036 -0.5905 -0.1555 27837TIP3 H154410 10.571 11.950 13.327 -0.0958 -0.9366 -1.9203 27837TIP3 H254411 10.587 11.836 13.425 0.7622 0.6111 -0.2025 27838TIP3 OH254412 6.955 6.225 12.742 0.1757 0.3660 0.0811 27838TIP3 H154413 6.999 6.310 12.743 -0.2855 0.6057 0.1013 27838TIP3 H254414 6.984 6.184 12.661 0.4865 0.4980 0.1249 27839TIP3 OH254415 6.118 7.748 14.672 -0.4453 0.1543 -0.6352 27839TIP3 H154416 6.104 7.766 14.579 -0.2831 -1.0540 -0.9098 27839TIP3 H254417 6.055 7.679 14.693 0.4422 -0.5502 -0.2045 27840TIP3 OH254418 10.994 7.832 0.125 -0.6298 -0.7446 0.1091 27840TIP3 H154419 10.920 7.784 0.163 -1.0248 0.2388 0.6211 27840TIP3 H254420 10.966 7.924 0.127 -0.3685 -0.5721 -1.9270 27841TIP3 OH254421 8.501 7.831 12.245 0.4126 -0.3271 0.4846 27841TIP3 H154422 8.457 7.783 12.175 0.7704 0.8580 -0.5937 27841TIP3 H254423 8.595 7.818 12.228 0.5041 -0.7027 1.2375 27842TIP3 OH254424 6.376 9.345 14.138 0.3357 -0.9731 0.0945 27842TIP3 H154425 6.284 9.372 14.141 0.6438 0.5857 -1.9401 27842TIP3 H254426 6.424 9.419 14.176 0.7778 -1.7896 1.1720 27843TIP3 OH254427 8.213 7.203 13.067 0.3376 0.6492 0.4265 27843TIP3 H154428 8.122 7.219 13.092 0.1429 1.6045 -0.7461 27843TIP3 H254429 8.210 7.195 12.971 1.2759 -0.9547 0.4975 27844TIP3 OH254430 0.852 8.291 0.950 0.3019 -0.1888 0.5047 27844TIP3 H154431 0.942 8.309 0.978 1.5451 -0.6166 -2.8277 27844TIP3 H254432 0.855 8.294 0.855 -2.8708 -1.9750 0.2095 27845TIP3 OH254433 5.738 0.738 9.596 -0.2266 -0.9243 0.3388 27845TIP3 H154434 5.757 0.748 9.503 0.8464 0.2525 0.6558 27845TIP3 H254435 5.643 0.743 9.602 -0.2917 -0.8138 -0.6704 27846TIP3 OH254436 2.913 2.405 3.987 0.2852 0.1795 0.7058 27846TIP3 H154437 3.000 2.400 3.949 -0.3719 1.1375 -1.0469 27846TIP3 H254438 2.883 2.493 3.967 -2.9815 -1.5200 -3.2779 27847TIP3 OH254439 0.695 3.155 5.020 -0.0423 0.4119 0.3821 27847TIP3 H154440 0.692 3.099 5.098 0.5747 1.0577 0.8820 27847TIP3 H254441 0.614 3.205 5.024 -1.0235 -1.0246 -0.5346 27848TIP3 OH254442 10.487 8.151 6.252 0.2308 0.1295 -0.0513 27848TIP3 H154443 10.571 8.106 6.245 1.2071 1.3648 2.3602 27848TIP3 H254444 10.422 8.082 6.264 1.0870 -0.7842 -0.6108 27849TIP3 OH254445 11.739 6.000 3.793 0.0702 0.1323 -0.2569 27849TIP3 H154446 11.661 6.042 3.757 0.8901 1.7759 -0.2159 27849TIP3 H254447 11.725 6.000 3.887 0.9390 2.2580 -0.0856 27850TIP3 OH254448 3.715 6.555 1.193 -0.3952 0.2312 -0.4537 27850TIP3 H154449 3.757 6.589 1.272 -0.0147 1.7068 -1.2606 27850TIP3 H254450 3.674 6.473 1.221 -1.3682 1.3518 1.5857 27851TIP3 OH254451 5.286 8.535 10.719 -0.0604 -0.4518 -0.3022 27851TIP3 H154452 5.360 8.584 10.683 0.3644 0.4345 1.6397 27851TIP3 H254453 5.209 8.577 10.681 0.3477 0.7064 0.1061 27852TIP3 OH254454 6.777 9.851 13.304 -0.6633 -0.4561 0.1921 27852TIP3 H154455 6.780 9.841 13.400 1.6902 1.3373 0.3774 27852TIP3 H254456 6.703 9.796 13.277 -1.6653 -0.6864 3.0661 27853TIP3 OH254457 1.579 8.501 10.423 0.4259 0.1613 0.5637 27853TIP3 H154458 1.594 8.414 10.386 -3.3061 -0.5950 0.4625 27853TIP3 H254459 1.557 8.484 10.514 -1.7422 0.7969 0.1919 27854TIP3 OH254460 2.787 7.179 11.261 0.3087 0.5054 0.4844 27854TIP3 H154461 2.755 7.267 11.239 0.9792 0.6546 0.0767 27854TIP3 H254462 2.758 7.124 11.187 -0.0651 0.3865 0.7150 27855TIP3 OH254463 1.444 2.382 14.175 0.3065 0.3687 -0.2908 27855TIP3 H154464 1.495 2.302 14.190 0.3459 0.3041 -0.7445 27855TIP3 H254465 1.509 2.448 14.152 0.2191 0.3663 -0.5541 27856TIP3 OH254466 2.979 10.888 2.283 0.4683 0.3189 0.2014 27856TIP3 H154467 2.993 10.863 2.192 -1.4813 -0.4350 0.0722 27856TIP3 H254468 3.041 10.833 2.332 -0.2970 -1.2214 -0.4843 27857TIP3 OH254469 11.485 10.478 0.025 -0.1452 0.1207 0.5968 27857TIP3 H154470 11.527 10.436 15.410 -1.0277 1.1732 -0.5044 27857TIP3 H254471 11.515 10.569 0.021 -2.4442 0.8986 -0.2053 27858TIP3 OH254472 6.163 1.332 12.027 0.0268 -0.1674 0.6220 27858TIP3 H154473 6.204 1.381 12.098 -0.8950 -0.3293 1.2770 27858TIP3 H254474 6.083 1.296 12.065 0.9242 -2.6571 0.3389 27859TIP3 OH254475 11.729 1.405 5.932 -0.1559 -0.7415 -0.0860 27859TIP3 H154476 11.778 1.463 5.874 -1.1515 0.8385 0.5744 27859TIP3 H254477 11.693 1.338 5.874 1.4580 -1.0224 -0.7977 27860TIP3 OH254478 11.831 11.846 4.101 0.1582 0.0696 0.8505 27860TIP3 H154479 11.896 11.902 4.059 -0.7425 0.9936 0.6477 27860TIP3 H254480 11.753 11.901 4.108 -0.7007 -1.1108 0.8107 27861TIP3 OH254481 5.364 1.760 2.319 -0.0120 -0.9921 0.1220 27861TIP3 H154482 5.272 1.742 2.297 -0.1637 -0.8328 0.6179 27861TIP3 H254483 5.410 1.681 2.290 -0.5139 -1.7055 1.1926 27862TIP3 OH254484 10.395 9.894 1.287 0.1862 -0.3815 0.0216 27862TIP3 H154485 10.322 9.833 1.285 0.2838 -0.5431 1.0612 27862TIP3 H254486 10.356 9.980 1.270 -0.3161 -0.4051 1.0099 27863TIP3 OH254487 10.707 2.367 3.513 -0.2033 0.6363 -0.1098 27863TIP3 H154488 10.766 2.365 3.437 0.6974 0.2410 0.5783 27863TIP3 H254489 10.766 2.374 3.588 -1.1037 1.3023 0.5390 27864TIP3 OH254490 3.218 1.004 5.447 -0.0339 -0.2793 -0.3714 27864TIP3 H154491 3.301 0.959 5.460 -0.2994 -0.6819 -0.0294 27864TIP3 H254492 3.241 1.096 5.435 0.2721 0.2303 3.1287 27865TIP3 OH254493 0.330 0.537 11.709 0.1218 -0.0773 -0.0554 27865TIP3 H154494 0.315 0.451 11.671 -2.0047 0.1673 0.0860 27865TIP3 H254495 0.345 0.595 11.634 -1.5532 -0.0454 -0.4038 27866TIP3 OH254496 0.144 2.857 3.914 0.1389 -0.7076 0.2914 27866TIP3 H154497 0.145 2.797 3.989 -1.0985 -1.3068 -0.1429 27866TIP3 H254498 0.207 2.925 3.937 -1.2178 -0.1253 2.5092 27867TIP3 OH254499 10.892 10.731 4.545 0.1122 0.3377 0.1313 27867TIP3 H154500 10.987 10.720 4.539 0.1218 0.6459 -0.3181 27867TIP3 H254501 10.860 10.646 4.576 0.7104 0.7984 2.2147 27868TIP3 OH254502 9.941 7.088 9.962 0.1183 -0.0686 0.3845 27868TIP3 H154503 10.002 7.054 9.896 3.0531 0.7616 2.4813 27868TIP3 H254504 9.956 7.033 10.039 -2.5163 -0.3887 0.7492 27869TIP3 OH254505 1.998 4.307 14.988 0.1209 -0.6929 -1.0500 27869TIP3 H154506 2.065 4.249 15.024 -0.3996 0.2284 1.5450 27869TIP3 H254507 1.934 4.317 15.058 -0.5146 1.9426 -1.9059 27870TIP3 OH254508 4.081 9.933 13.314 -0.2944 -0.1649 0.0135 27870TIP3 H154509 4.104 9.924 13.222 0.5783 1.1924 0.0656 27870TIP3 H254510 3.992 9.898 13.321 -0.3251 -0.3861 -1.3118 27871TIP3 OH254511 9.379 11.102 4.308 0.1798 0.5325 0.5774 27871TIP3 H154512 9.389 11.118 4.402 -0.1721 -2.0923 1.1490 27871TIP3 H254513 9.286 11.082 4.297 0.5359 -0.9450 0.0302 27872TIP3 OH254514 9.166 7.712 0.779 -0.2955 -0.6063 0.0292 27872TIP3 H154515 9.071 7.700 0.773 -0.2346 -0.9313 -0.2526 27872TIP3 H254516 9.197 7.705 0.689 0.1002 -1.3831 0.2167 27873TIP3 OH254517 11.667 1.005 3.940 -0.3949 -0.2929 -0.2023 27873TIP3 H154518 11.606 0.978 3.872 -2.1268 -2.1972 1.9310 27873TIP3 H254519 11.690 0.923 3.985 1.4015 0.7634 0.9166 27874TIP3 OH254520 0.275 7.161 2.695 0.3223 0.0791 0.5532 27874TIP3 H154521 0.248 7.198 2.779 0.5278 1.0185 0.2064 27874TIP3 H254522 0.363 7.195 2.680 0.9911 -1.4457 0.7511 27875TIP3 OH254523 7.120 4.598 10.068 -0.0496 -0.2076 0.4307 27875TIP3 H154524 7.138 4.625 10.158 1.5404 -2.9728 1.0508 27875TIP3 H254525 7.206 4.587 10.028 -0.6184 -2.1610 -0.3784 27876TIP3 OH254526 0.604 1.654 1.806 0.1503 0.4895 0.4596 27876TIP3 H154527 0.658 1.577 1.786 0.2807 0.5284 0.6611 27876TIP3 H254528 0.665 1.727 1.808 0.0554 0.5694 0.4678 27877TIP3 OH254529 8.381 8.759 10.967 -0.0726 -0.4998 0.4084 27877TIP3 H154530 8.358 8.820 11.037 -0.5377 0.5125 -0.5992 27877TIP3 H254531 8.297 8.730 10.932 0.1492 -0.0464 -0.5254 27878TIP3 OH254532 1.907 6.388 0.771 -0.2480 0.5147 0.2095 27878TIP3 H154533 1.848 6.314 0.783 -0.3991 0.4981 -0.5693 27878TIP3 H254534 1.903 6.407 0.677 0.5117 0.9051 0.2471 27879TIP3 OH254535 8.648 0.112 10.271 0.3502 -0.0280 -0.0438 27879TIP3 H154536 8.715 0.048 10.248 -0.7469 -0.9237 -0.8919 27879TIP3 H254537 8.695 0.195 10.276 1.7901 -0.8690 0.9923 27880TIP3 OH254538 7.286 3.577 3.717 0.2969 -0.3874 0.3559 27880TIP3 H154539 7.279 3.665 3.679 0.2149 -0.2297 0.7349 27880TIP3 H254540 7.197 3.557 3.747 0.1940 -0.8240 -0.2208 27881TIP3 OH254541 9.244 4.169 11.327 -0.2492 -0.2854 0.1615 27881TIP3 H154542 9.163 4.121 11.312 -0.7654 0.7616 -0.5136 27881TIP3 H254543 9.273 4.194 11.239 1.2426 -1.3178 0.3198 27882TIP3 OH254544 3.417 2.941 1.013 0.8079 -0.1626 -0.7254 27882TIP3 H154545 3.396 2.952 1.106 4.6396 -0.0301 0.2989 27882TIP3 H254546 3.439 2.849 1.004 1.3239 0.0114 -1.2839 27883TIP3 OH254547 0.712 1.029 6.091 0.4368 0.3313 0.0522 27883TIP3 H154548 0.700 1.123 6.084 -1.4970 0.0207 -1.7514 27883TIP3 H254549 0.653 0.992 6.026 0.1633 -2.1953 1.5958 27884TIP3 OH254550 2.002 9.430 12.037 0.0100 0.2602 0.2062 27884TIP3 H154551 1.970 9.339 12.042 1.4520 -0.2955 -0.2281 27884TIP3 H254552 2.021 9.454 12.127 -0.2696 0.0922 0.3119 27885TIP3 OH254553 5.259 3.181 13.703 -0.1837 0.9063 -0.0779 27885TIP3 H154554 5.329 3.133 13.746 -0.1008 -1.7296 -2.8039 27885TIP3 H254555 5.193 3.194 13.771 0.9881 -0.6507 1.4340 27886TIP3 OH254556 1.061 1.342 0.355 -0.5608 0.2543 0.3307 27886TIP3 H154557 1.060 1.398 0.433 0.8538 0.4529 0.2355 27886TIP3 H254558 0.971 1.313 0.345 -1.3890 2.6096 0.3255 27887TIP3 OH254559 7.718 5.281 0.768 0.3577 -0.1315 0.0914 27887TIP3 H154560 7.628 5.314 0.769 -0.2390 -1.6538 1.1144 27887TIP3 H254561 7.750 5.300 0.857 1.3187 1.0185 -0.4722 27888TIP3 OH254562 3.814 0.192 4.924 1.0400 -0.2276 -0.1435 27888TIP3 H154563 3.820 0.148 4.839 0.3350 -2.6071 0.9486 27888TIP3 H254564 3.895 0.244 4.930 0.9349 0.2760 -2.3677 27889TIP3 OH254565 11.227 11.253 0.427 -0.3649 -0.2635 0.5032 27889TIP3 H154566 11.191 11.260 0.515 -0.0186 1.8365 0.5184 27889TIP3 H254567 11.220 11.159 0.406 -2.9155 -0.4328 1.6849 27890TIP3 OH254568 11.976 2.328 3.459 0.3573 0.1097 0.0226 27890TIP3 H154569 11.909 2.305 3.394 0.4625 -0.5146 0.1270 27890TIP3 H254570 11.983 2.250 3.514 0.6508 0.4414 0.4576 27891TIP3 OH254571 0.428 1.264 2.486 -0.4816 -0.0083 -0.1338 27891TIP3 H154572 0.401 1.252 2.577 -0.2918 2.7492 0.3596 27891TIP3 H254573 0.520 1.237 2.485 0.1541 1.8757 1.0578 27892TIP3 OH254574 10.550 9.310 1.076 -0.3072 -0.3393 0.1954 27892TIP3 H154575 10.525 9.219 1.091 -1.5889 -0.0094 0.1562 27892TIP3 H254576 10.474 9.361 1.103 0.8716 0.8186 1.4485 27893TIP3 OH254577 2.116 9.055 12.111 -0.3887 -0.1210 -0.1546 27893TIP3 H154578 2.043 9.101 12.070 -0.2170 -0.1288 -0.4788 27893TIP3 H254579 2.160 9.011 12.038 -0.4603 -0.6704 0.1302 27894TIP3 OH254580 7.072 8.688 14.362 0.4331 0.5513 0.3105 27894TIP3 H154581 6.985 8.725 14.377 -0.6518 -1.1091 -1.4773 27894TIP3 H254582 7.071 8.659 14.271 2.5460 -0.3636 0.5135 27895TIP3 OH254583 9.703 8.844 5.014 -0.1809 0.1415 0.1090 27895TIP3 H154584 9.723 8.934 4.989 -1.3622 0.6825 1.0125 27895TIP3 H254585 9.786 8.810 5.049 0.5055 0.5672 -1.0424 27896TIP3 OH254586 0.777 5.061 0.779 -0.5152 0.0750 0.3605 27896TIP3 H154587 0.699 5.007 0.793 -0.4057 -0.2959 -0.3821 27896TIP3 H254588 0.746 5.135 0.728 -0.2555 -0.4554 -0.5870 27897TIP3 OH254589 6.625 10.901 11.875 0.0779 -0.1221 -0.3318 27897TIP3 H154590 6.713 10.891 11.839 -0.4518 -0.0264 -1.6925 27897TIP3 H254591 6.571 10.928 11.801 -0.9426 0.6559 0.6573 27898TIP3 OH254592 11.302 4.619 11.163 0.6299 -0.4071 -0.0427 27898TIP3 H154593 11.352 4.547 11.202 3.5093 1.2791 -0.2993 27898TIP3 H254594 11.321 4.694 11.219 -0.1966 0.7066 -1.2095 27899TIP3 OH254595 8.236 0.454 4.107 0.6617 0.1470 0.5671 27899TIP3 H154596 8.206 0.427 4.193 -0.0272 0.3519 0.3979 27899TIP3 H254597 8.164 0.506 4.071 1.4583 1.1888 0.4030 27900TIP3 OH254598 5.549 12.088 1.861 0.3509 -0.2108 0.4954 27900TIP3 H154599 5.528 0.019 1.938 0.6625 -0.9351 1.1082 27900TIP3 H254600 5.480 12.022 1.859 -1.5971 1.7425 -1.8374 27901TIP3 OH254601 5.836 0.249 3.989 -0.7157 0.2167 -0.1010 27901TIP3 H154602 5.873 0.282 3.908 1.4668 1.2735 1.2452 27901TIP3 H254603 5.894 0.177 4.015 -0.2865 1.0420 1.3811 27902TIP3 OH254604 2.449 7.682 5.569 0.3338 -0.2786 -0.4077 27902TIP3 H154605 2.504 7.736 5.512 4.2230 0.1757 3.3051 27902TIP3 H254606 2.463 7.592 5.538 0.2359 0.1548 -1.7515 27903TIP3 OH254607 11.386 5.758 4.474 -0.3927 -0.4971 0.3713 27903TIP3 H154608 11.317 5.737 4.412 -1.9963 1.8199 1.2418 27903TIP3 H254609 11.458 5.790 4.421 -0.7798 -0.9188 -0.4208 27904TIP3 OH254610 2.607 4.833 13.191 0.2725 0.4982 0.2813 27904TIP3 H154611 2.667 4.852 13.263 -0.4024 -0.1260 1.0376 27904TIP3 H254612 2.586 4.918 13.153 0.6641 0.8340 0.8072 27905TIP3 OH254613 9.696 5.740 15.352 0.4048 -0.0700 0.2611 27905TIP3 H154614 9.632 5.699 15.294 0.7281 -2.7181 1.6370 27905TIP3 H254615 9.644 5.779 15.421 0.1870 -0.0700 0.0982 27906TIP3 OH254616 6.221 9.610 14.706 0.7084 -0.1229 0.4853 27906TIP3 H154617 6.171 9.622 14.625 4.1315 -2.9214 -2.3724 27906TIP3 H254618 6.252 9.698 14.729 -0.3038 0.7534 -1.2874 27907TIP3 OH254619 10.152 7.067 15.140 0.0771 0.2076 -0.0568 27907TIP3 H154620 10.200 7.148 15.123 -1.9791 1.4715 -0.1016 27907TIP3 H254621 10.060 7.089 15.125 -0.5483 -2.1732 -0.1781 27908TIP3 OH254622 3.621 9.364 3.890 0.1468 -0.1033 0.0114 27908TIP3 H154623 3.703 9.387 3.934 0.6682 -2.5689 0.4707 27908TIP3 H254624 3.609 9.432 3.824 1.4859 1.4200 1.2492 27909TIP3 OH254625 9.575 5.641 5.303 -0.0948 0.1890 -0.2989 27909TIP3 H154626 9.655 5.611 5.261 -0.2404 2.2334 -2.2330 27909TIP3 H254627 9.583 5.611 5.394 2.5025 -0.2983 -0.6093 27910TIP3 OH254628 1.704 9.527 12.735 -0.0019 0.2003 -0.0152 27910TIP3 H154629 1.609 9.531 12.719 -0.3737 -1.8244 1.1784 27910TIP3 H254630 1.718 9.583 12.811 0.0449 1.7402 -1.1355 27911TIP3 OH254631 1.629 6.530 1.994 -0.3327 0.1914 -0.2993 27911TIP3 H154632 1.580 6.567 2.067 -0.1311 1.7861 -0.9293 27911TIP3 H254633 1.721 6.537 2.019 -0.3220 -0.8113 -0.0193 27912TIP3 OH254634 9.897 5.829 13.314 0.0769 0.6067 -0.4281 27912TIP3 H154635 9.977 5.840 13.364 -0.8490 1.5109 0.9327 27912TIP3 H254636 9.840 5.777 13.371 -0.4629 0.3559 -1.1878 27913TIP3 OH254637 11.053 5.307 12.472 0.1547 0.1936 -0.4191 27913TIP3 H154638 11.139 5.334 12.504 0.8133 -0.9719 -1.1491 27913TIP3 H254639 11.014 5.257 12.544 0.5110 -0.1249 -0.4465 27914TIP3 OH254640 11.758 8.718 0.047 -0.6490 0.0058 0.5677 27914TIP3 H154641 11.821 8.772 0.094 1.9913 -1.1636 -1.3979 27914TIP3 H254642 11.718 8.776 15.444 0.3737 0.1974 0.0946 27915TIP3 OH254643 1.795 6.166 14.648 0.5674 -0.5537 -1.0402 27915TIP3 H154644 1.889 6.181 14.653 0.6490 -1.1848 -0.5350 27915TIP3 H254645 1.787 6.072 14.629 0.0365 -0.7182 -0.0588 27916TIP3 OH254646 2.558 2.789 11.497 0.4638 0.0006 -0.0529 27916TIP3 H154647 2.519 2.705 11.520 1.2352 -0.6259 -0.9999 27916TIP3 H254648 2.501 2.854 11.539 -0.5204 -0.9611 0.1317 27917TIP3 OH254649 2.629 9.973 14.676 0.0574 0.4896 0.2771 27917TIP3 H154650 2.609 9.895 14.726 0.9247 1.1335 1.7058 27917TIP3 H254651 2.600 10.046 14.731 1.4918 1.2438 0.1094 27918TIP3 OH254652 9.249 11.182 12.481 -0.2253 0.3887 -0.0553 27918TIP3 H154653 9.172 11.202 12.426 -0.3624 -0.5419 -0.2272 27918TIP3 H254654 9.319 11.237 12.445 0.3437 -1.8486 -2.7832 27919TIP3 OH254655 5.279 6.765 13.555 0.3677 -0.2183 -0.5550 27919TIP3 H154656 5.367 6.801 13.566 0.4222 -0.2618 -0.8485 27919TIP3 H254657 5.229 6.801 13.628 0.6885 -0.3827 -0.2510 27920TIP3 OH254658 0.594 5.242 2.695 -0.4297 0.2578 0.3112 27920TIP3 H154659 0.681 5.220 2.661 -0.7253 0.3971 -0.5470 27920TIP3 H254660 0.607 5.248 2.790 0.1872 -1.1182 0.3336 27921TIP3 OH254661 4.493 5.239 12.359 -0.4444 -0.0099 0.0922 27921TIP3 H154662 4.555 5.177 12.397 0.3579 0.3630 -0.5691 27921TIP3 H254663 4.487 5.214 12.267 -0.6912 0.4288 -0.0145 27922TIP3 OH254664 4.651 2.223 14.642 -0.4861 0.2754 -0.1861 27922TIP3 H154665 4.582 2.286 14.622 0.0802 0.7607 -0.6434 27922TIP3 H254666 4.605 2.143 14.667 -1.2154 0.8611 0.3810 27923TIP3 OH254667 7.707 11.929 5.076 0.2718 0.3725 -0.4729 27923TIP3 H154668 7.692 11.861 5.010 1.3718 -0.4222 0.0655 27923TIP3 H254669 7.737 12.005 5.026 0.1601 0.0924 -0.9737 27924TIP3 OH254670 4.442 2.821 3.476 0.5124 0.7322 0.0448 27924TIP3 H154671 4.486 2.744 3.440 0.1019 0.7191 -0.4519 27924TIP3 H254672 4.359 2.788 3.510 1.6898 0.4170 2.7999 27925TIP3 OH254673 2.574 10.944 0.977 -0.2929 -0.4474 0.5497 27925TIP3 H154674 2.583 11.001 1.054 -0.1878 -1.5173 1.3595 27925TIP3 H254675 2.640 10.977 0.915 -0.6833 0.7081 0.7275 27926TIP3 OH254676 11.366 7.082 3.650 0.4304 0.2493 0.2800 27926TIP3 H154677 11.399 7.086 3.740 0.3858 1.0990 0.2614 27926TIP3 H254678 11.279 7.120 3.654 0.3167 0.0333 -0.0790 27927TIP3 OH254679 10.934 8.223 3.053 0.0966 0.3146 -0.4061 27927TIP3 H154680 10.916 8.168 3.129 -1.7129 0.1483 -0.9229 27927TIP3 H254681 10.849 8.259 3.028 0.5493 -0.0277 -2.6471 27928TIP3 OH254682 5.512 12.100 0.492 0.5684 -0.1603 -0.1560 27928TIP3 H154683 5.597 12.070 0.524 -0.0925 1.1980 3.3799 27928TIP3 H254684 5.455 12.024 0.501 1.2775 -1.0554 -2.4749 27929TIP3 OH254685 11.576 4.233 5.426 0.2922 0.8588 0.2446 27929TIP3 H154686 11.635 4.276 5.489 2.4000 -0.4224 -0.7400 27929TIP3 H254687 11.631 4.214 5.351 -0.7828 -2.4338 0.1306 27930TIP3 OH254688 8.182 7.815 10.322 0.0118 -0.3924 0.8783 27930TIP3 H154689 8.230 7.734 10.340 -0.3017 -0.5639 0.9408 27930TIP3 H254690 8.202 7.872 10.397 2.3456 0.5851 -0.3734 27931TIP3 OH254691 9.092 9.030 3.333 -0.0619 0.2273 -0.3083 27931TIP3 H154692 9.018 8.977 3.305 -1.1217 1.6230 -0.2805 27931TIP3 H254693 9.059 9.120 3.331 1.3679 0.8103 0.5667 27932TIP3 OH254694 12.059 6.447 2.235 0.2961 0.0379 -0.4792 27932TIP3 H154695 12.064 6.376 2.171 0.5968 -0.4814 0.1087 27932TIP3 H254696 0.013 6.501 2.216 -0.2349 0.5422 -1.2935 27933TIP3 OH254697 3.057 3.531 13.466 0.1081 -0.0478 0.1961 27933TIP3 H154698 3.135 3.563 13.420 0.2933 0.7941 1.0784 27933TIP3 H254699 3.085 3.523 13.557 -0.8060 0.1365 0.4983 27934TIP3 OH254700 9.890 5.132 1.241 -0.3664 0.0372 -0.6004 27934TIP3 H154701 9.928 5.099 1.322 0.5610 -0.9838 -1.4197 27934TIP3 H254702 9.922 5.222 1.235 -2.7056 1.1473 1.5152 27935TIP3 OH254703 5.422 9.310 12.832 -0.3851 -0.4153 -0.0945 27935TIP3 H154704 5.502 9.358 12.809 -0.2079 -0.9483 -0.6403 27935TIP3 H254705 5.378 9.365 12.897 0.8412 -0.5000 0.8396 27936TIP3 OH254706 8.428 8.896 12.807 -1.2972 -0.5532 -0.4185 27936TIP3 H154707 8.348 8.900 12.860 -0.6600 -0.1588 0.5419 27936TIP3 H254708 8.410 8.953 12.732 -0.9801 1.6927 1.1219 27937TIP3 OH254709 7.985 3.739 4.732 0.4324 0.1072 -0.1728 27937TIP3 H154710 7.997 3.645 4.717 -0.2926 0.3023 -2.2596 27937TIP3 H254711 7.902 3.746 4.778 1.3684 -0.3403 1.6946 27938TIP3 OH254712 8.450 3.655 9.379 0.7935 0.5425 -0.0939 27938TIP3 H154713 8.409 3.570 9.364 -1.0546 1.5515 -1.1366 27938TIP3 H254714 8.543 3.637 9.385 0.2926 -1.9598 2.7936 27939TIP3 OH254715 10.205 6.585 13.000 -0.0420 -0.1563 0.4109 27939TIP3 H154716 10.287 6.552 13.037 -0.3724 -1.1848 0.2521 27939TIP3 H254717 10.155 6.616 13.075 -1.1780 -3.2438 1.0619 27940TIP3 OH254718 11.366 11.773 3.373 0.0924 -0.8291 0.4231 27940TIP3 H154719 11.382 11.858 3.413 0.0401 -0.4747 -0.2864 27940TIP3 H254720 11.333 11.718 3.444 1.8187 -0.7859 1.3201 27941TIP3 OH254721 4.860 3.071 13.823 0.3582 -0.0771 0.0854 27941TIP3 H154722 4.794 3.019 13.870 1.0618 0.8574 2.2387 27941TIP3 H254723 4.814 3.104 13.746 -1.1889 -0.8140 0.6431 27942TIP3 OH254724 11.472 2.069 10.010 0.5717 0.4812 -0.0972 27942TIP3 H154725 11.532 2.132 10.050 0.7813 -0.6038 1.3801 27942TIP3 H254726 11.464 1.999 10.075 0.5302 -1.1446 -1.7756 27943TIP3 OH254727 10.831 2.145 12.697 0.0720 0.1501 -0.1306 27943TIP3 H154728 10.871 2.126 12.782 0.6534 -0.8944 -0.6320 27943TIP3 H254729 10.838 2.064 12.647 3.0095 1.6699 -2.5093 27944TIP3 OH254730 4.203 1.720 14.638 0.1047 -0.3522 0.3532 27944TIP3 H154731 4.144 1.692 14.709 -0.9586 0.2169 -0.2700 27944TIP3 H254732 4.232 1.807 14.664 0.4853 -0.5407 0.5537 27945TIP3 OH254733 11.575 8.599 0.519 -0.4005 0.1264 -0.5803 27945TIP3 H154734 11.482 8.619 0.518 -0.2600 0.8095 -0.7493 27945TIP3 H254735 11.610 8.643 0.441 0.1884 0.5418 -0.0954 27946TIP3 OH254736 0.309 3.501 11.996 0.6016 -0.0076 0.0948 27946TIP3 H154737 0.266 3.586 11.998 -0.9944 -0.7870 0.0588 27946TIP3 H254738 0.354 3.498 11.911 -0.8535 0.0837 -0.6943 27947TIP3 OH254739 5.652 0.703 12.686 0.0755 0.4460 -0.0548 27947TIP3 H154740 5.637 0.786 12.731 -0.9438 -0.3252 1.1060 27947TIP3 H254741 5.573 0.689 12.633 -0.0813 -0.1159 0.3159 27948TIP3 OH254742 9.304 3.454 10.175 0.2373 -0.1303 0.0043 27948TIP3 H154743 9.232 3.506 10.208 -0.0851 0.7562 -1.9593 27948TIP3 H254744 9.372 3.518 10.153 0.5832 -0.6992 -0.6279 27949TIP3 OH254745 8.021 6.839 12.859 -0.3150 0.0217 -0.1243 27949TIP3 H154746 7.931 6.831 12.891 0.2479 -1.5495 1.1734 27949TIP3 H254747 8.018 6.914 12.799 -1.6978 2.4576 2.7264 27950TIP3 OH254748 0.842 0.845 2.818 -0.1532 -0.1143 0.7307 27950TIP3 H154749 0.766 0.877 2.769 -1.1969 -3.0915 0.2160 27950TIP3 H254750 0.812 0.763 2.858 2.7419 -1.3361 0.6247 27951TIP3 OH254751 6.323 1.154 13.583 0.3444 -0.5892 0.0916 27951TIP3 H154752 6.396 1.118 13.634 1.2863 -0.6773 -1.2620 27951TIP3 H254753 6.325 1.105 13.501 -1.1010 -0.4098 -0.0808 27952TIP3 OH254754 8.428 1.596 9.623 -0.2534 0.2659 -0.4199 27952TIP3 H154755 8.418 1.560 9.711 -1.4636 1.0428 -0.2228 27952TIP3 H254756 8.364 1.549 9.571 -0.1401 0.4234 -0.7012 27953TIP3 OH254757 1.571 10.888 2.944 -1.0233 -0.2913 0.4504 27953TIP3 H154758 1.592 10.902 3.036 -0.8967 -1.1967 0.5663 27953TIP3 H254759 1.656 10.879 2.901 -1.0953 -0.9187 0.4253 27954TIP3 OH254760 10.674 0.742 12.490 -0.0154 0.0854 0.7694 27954TIP3 H154761 10.695 0.680 12.560 2.5425 -1.8057 -1.4090 27954TIP3 H254762 10.640 0.687 12.419 0.3806 1.4484 -0.5287 27955TIP3 OH254763 6.211 0.467 12.931 -0.1920 -0.0595 -0.2345 27955TIP3 H154764 6.219 0.406 13.004 -1.2249 -1.0255 -0.8946 27955TIP3 H254765 6.214 0.554 12.972 -0.0945 -0.5699 0.8743 27956TIP3 OH254766 6.982 7.904 5.491 -0.6450 -0.0882 0.1599 27956TIP3 H154767 6.982 7.826 5.435 -0.4850 -0.6239 0.8873 27956TIP3 H254768 7.058 7.892 5.549 -0.3364 0.8417 -0.0321 27957TIP3 OH254769 9.718 3.262 10.113 0.1972 0.1120 -0.0618 27957TIP3 H154770 9.808 3.258 10.081 -0.0421 2.8324 -1.3256 27957TIP3 H254771 9.723 3.319 10.190 -0.3804 -0.0768 0.1159 27958TIP3 OH254772 8.130 2.412 0.162 -0.7720 -0.4636 -0.5048 27958TIP3 H154773 8.168 2.392 0.077 -0.3895 -0.8153 -0.2572 27958TIP3 H254774 8.108 2.327 0.199 2.3752 -0.6791 1.2624 27959TIP3 OH254775 10.712 1.199 4.650 -0.2906 0.5577 -0.0891 27959TIP3 H154776 10.617 1.202 4.664 -0.2663 0.3415 0.1228 27959TIP3 H254777 10.724 1.234 4.562 -0.6719 -0.5280 -0.5894 27960TIP3 OH254778 10.439 5.776 14.137 -0.3681 0.4134 -0.6398 27960TIP3 H154779 10.487 5.800 14.057 -0.6694 0.8935 -0.6781 27960TIP3 H254780 10.386 5.701 14.111 1.3673 -1.0224 -0.2454 27961TIP3 OH254781 1.733 5.605 14.328 -0.4933 -0.5066 0.3765 27961TIP3 H154782 1.793 5.584 14.256 0.2550 0.5426 0.6635 27961TIP3 H254783 1.789 5.644 14.395 -1.5343 0.8456 0.5107 27962TIP3 OH254784 0.602 5.619 13.426 -0.1722 -0.0160 -0.3863 27962TIP3 H154785 0.662 5.665 13.367 -0.8066 0.6277 -0.5458 27962TIP3 H254786 0.543 5.687 13.459 -1.7180 -0.8356 -1.3314 27963TIP3 OH254787 10.075 1.112 11.610 -0.0288 0.4475 0.0344 27963TIP3 H154788 10.013 1.145 11.675 0.0902 -1.0727 0.9758 27963TIP3 H254789 10.149 1.080 11.661 0.6567 0.3997 -0.9498 27964TIP3 OH254790 2.551 9.459 2.856 -0.2752 0.5430 0.2058 27964TIP3 H154791 2.570 9.372 2.822 -2.0800 0.3731 -0.4757 27964TIP3 H254792 2.575 9.455 2.948 2.6265 0.3374 -0.4818 27965TIP3 OH254793 5.665 5.623 12.011 -0.0825 0.1772 -0.1067 27965TIP3 H154794 5.631 5.533 12.017 -0.9079 0.4039 -1.1867 27965TIP3 H254795 5.612 5.672 12.074 -2.7695 0.7901 -2.6595 27966TIP3 OH254796 2.781 10.681 0.290 0.3358 0.0817 -0.2866 27966TIP3 H154797 2.723 10.734 0.237 -0.6519 -0.0928 0.5949 27966TIP3 H254798 2.861 10.734 0.298 0.8810 -0.2618 -2.6467 27967TIP3 OH254799 11.149 4.135 1.984 -0.0873 0.3253 0.8498 27967TIP3 H154800 11.128 4.183 1.903 -0.1596 -1.5631 -0.3140 27967TIP3 H254801 11.064 4.124 2.027 -0.6484 -1.5941 -0.5781 27968TIP3 OH254802 8.920 5.584 0.313 0.3379 0.3438 0.1933 27968TIP3 H154803 8.862 5.606 0.386 -1.0414 -2.1051 -0.0334 27968TIP3 H254804 8.861 5.581 0.237 1.1408 -0.2135 -0.4184 27969TIP3 OH254805 5.974 6.518 5.316 -0.2149 -0.1122 0.1722 27969TIP3 H154806 5.989 6.497 5.408 0.3506 -1.5985 -0.2174 27969TIP3 H254807 5.914 6.593 5.317 -1.6499 -1.2122 1.7273 27970TIP3 OH254808 5.852 2.340 4.542 0.3707 0.0409 0.3491 27970TIP3 H154809 5.867 2.302 4.629 0.0144 0.0502 0.4164 27970TIP3 H254810 5.761 2.370 4.544 0.3553 0.0295 -0.0331 27971TIP3 OH254811 6.272 5.752 10.847 0.8137 0.2228 0.7572 27971TIP3 H154812 6.249 5.664 10.876 1.2745 -0.0019 0.4640 27971TIP3 H254813 6.362 5.743 10.814 0.3368 0.4757 -0.6581 27972TIP3 OH254814 4.516 10.286 3.920 0.6572 0.1580 -0.9759 27972TIP3 H154815 4.577 10.342 3.967 -0.8787 0.7132 0.4608 27972TIP3 H254816 4.503 10.211 3.978 -1.8815 1.2292 0.0076 27973TIP3 OH254817 2.039 2.301 3.738 -0.2549 0.1845 -0.5665 27973TIP3 H154818 1.946 2.313 3.758 -0.0133 0.6323 0.3713 27973TIP3 H254819 2.059 2.212 3.767 0.1796 0.9535 1.7181 27974TIP3 OH254820 12.034 8.777 13.479 0.2189 0.2360 0.0912 27974TIP3 H154821 12.075 8.725 13.410 0.0737 -1.5710 1.2933 27974TIP3 H254822 12.101 8.783 13.547 1.1775 3.8884 -0.9882 27975TIP3 OH254823 5.407 3.141 13.456 -0.1924 0.2401 0.5242 27975TIP3 H154824 5.365 3.165 13.538 1.2147 0.4831 1.2153 27975TIP3 H254825 5.459 3.063 13.477 1.5520 1.2886 0.3681 27976TIP3 OH254826 6.164 2.577 9.601 -0.2133 0.2074 -0.3518 27976TIP3 H154827 6.082 2.575 9.553 -0.7997 0.1233 0.6305 27976TIP3 H254828 6.230 2.548 9.537 -0.9520 0.1830 -1.1174 27977TIP3 OH254829 0.154 6.259 1.244 0.1542 -0.4364 -0.5508 27977TIP3 H154830 0.059 6.249 1.241 0.2250 -1.0220 -0.9306 27977TIP3 H254831 0.168 6.347 1.279 -0.5178 -0.5373 -0.0248 27978TIP3 OH254832 3.290 5.454 1.345 0.5032 -0.0894 -0.1255 27978TIP3 H154833 3.248 5.506 1.276 0.0768 -0.9909 -0.5634 27978TIP3 H254834 3.377 5.434 1.311 0.3544 -0.3877 -0.3423 27979TIP3 OH254835 7.692 11.205 1.778 0.3815 -0.4927 -0.0502 27979TIP3 H154836 7.626 11.263 1.742 0.0070 -1.2763 -0.6566 27979TIP3 H254837 7.642 11.137 1.823 0.5475 -2.7221 -2.9189 27980TIP3 OH254838 1.921 11.188 10.113 -0.3532 0.3974 0.1333 27980TIP3 H154839 1.871 11.269 10.120 -2.1803 -0.7131 0.5969 27980TIP3 H254840 1.917 11.165 10.020 0.7184 1.1206 -0.1181 27981TIP3 OH254841 9.363 8.693 15.053 -0.4603 -0.7781 0.5754 27981TIP3 H154842 9.307 8.618 15.034 -1.3109 0.4216 -2.2076 27981TIP3 H254843 9.305 8.769 15.046 0.6200 0.2508 2.0984 27982TIP3 OH254844 5.279 10.225 5.402 -0.1907 0.3167 0.1772 27982TIP3 H154845 5.201 10.230 5.458 -0.3282 1.4415 -0.0855 27982TIP3 H254846 5.245 10.227 5.313 0.0729 -0.6391 0.0485 27983TIP3 OH254847 8.360 5.065 0.981 0.5585 -0.2243 0.1066 27983TIP3 H154848 8.388 5.096 0.894 -2.3026 0.6804 -0.6047 27983TIP3 H254849 8.397 4.977 0.988 0.5819 -0.4815 -2.2172 27984TIP3 OH254850 1.388 9.290 5.765 0.0256 0.7083 -0.0502 27984TIP3 H154851 1.461 9.250 5.812 0.1210 1.1915 0.2136 27984TIP3 H254852 1.382 9.378 5.800 -1.8418 0.1258 1.2367 27985TIP3 OH254853 1.595 9.046 14.906 -0.0081 -0.2761 -0.2691 27985TIP3 H154854 1.674 9.022 14.955 0.5727 -0.8557 -1.4433 27985TIP3 H254855 1.627 9.075 14.821 -1.0978 -1.1883 -1.0218 27986TIP3 OH254856 3.806 0.286 13.779 0.5942 -0.5785 0.1286 27986TIP3 H154857 3.776 0.198 13.760 3.4564 -1.5853 -0.2116 27986TIP3 H254858 3.792 0.297 13.873 -0.2830 -1.1705 0.0758 27987TIP3 OH254859 8.300 11.208 10.252 -0.4024 0.0953 -0.2736 27987TIP3 H154860 8.280 11.184 10.343 1.2447 0.1338 0.1517 27987TIP3 H254861 8.217 11.238 10.216 -0.9910 0.6505 1.4171 27988TIP3 OH254862 4.260 5.831 5.658 -0.1494 -0.6864 0.5949 27988TIP3 H154863 4.219 5.780 5.588 -0.0903 0.5606 -0.4017 27988TIP3 H254864 4.320 5.770 5.701 0.2337 -1.3521 -0.8262 27989TIP3 OH254865 4.232 8.001 14.998 0.1269 -0.2199 -0.2805 27989TIP3 H154866 4.184 8.077 14.965 1.3373 0.9942 0.6375 27989TIP3 H254867 4.181 7.925 14.967 -0.1809 0.8741 -2.7213 27990TIP3 OH254868 3.920 11.483 4.058 0.4359 -0.4425 1.1713 27990TIP3 H154869 4.013 11.491 4.038 0.2054 0.7753 0.5323 27990TIP3 H254870 3.883 11.568 4.036 -1.2560 -1.5960 -0.8207 27991TIP3 OH254871 3.775 4.446 14.372 -0.0670 -0.2498 -0.2946 27991TIP3 H154872 3.781 4.359 14.413 -1.4198 -1.2727 -2.1323 27991TIP3 H254873 3.831 4.439 14.295 1.9289 1.4455 0.8642 27992TIP3 OH254874 8.883 0.286 1.346 1.0520 0.0179 -0.1039 27992TIP3 H154875 8.923 0.280 1.259 -1.2407 -2.5171 -1.1400 27992TIP3 H254876 8.791 0.306 1.329 0.5027 -0.7777 1.6903 27993TIP3 OH254877 10.606 11.312 9.922 0.4411 -0.3603 0.3754 27993TIP3 H154878 10.568 11.339 10.006 0.5184 -0.7270 0.5309 27993TIP3 H254879 10.532 11.278 9.872 0.4219 -0.2924 0.3588 27994TIP3 OH254880 4.291 7.801 3.560 0.2048 0.2685 -0.2623 27994TIP3 H154881 4.209 7.768 3.525 0.2628 0.2628 -0.3926 27994TIP3 H254882 4.328 7.853 3.489 0.7242 -0.4287 -0.5099 27995TIP3 OH254883 9.688 11.551 1.522 -0.3104 0.4093 0.2505 27995TIP3 H154884 9.613 11.592 1.480 -2.0903 -2.5071 0.3423 27995TIP3 H254885 9.756 11.549 1.454 -1.7936 -0.6749 -1.2742 27996TIP3 OH254886 11.722 4.776 11.143 0.6821 -0.2239 0.2328 27996TIP3 H154887 11.699 4.760 11.051 0.3168 2.5420 -0.2179 27996TIP3 H254888 11.807 4.819 11.140 0.8618 -0.4823 1.2323 27997TIP3 OH254889 8.528 10.627 5.145 -0.1207 0.5811 0.4315 27997TIP3 H154890 8.605 10.648 5.196 -0.2427 -1.2754 1.4482 27997TIP3 H254891 8.494 10.546 5.183 -1.7697 0.5836 -0.8781 27998TIP3 OH254892 11.605 8.115 3.927 -0.6114 0.5544 0.1161 27998TIP3 H154893 11.557 8.140 4.006 1.3132 -0.7408 1.8066 27998TIP3 H254894 11.638 8.027 3.946 -1.2845 -0.4231 -2.7437 27999TIP3 OH254895 2.243 12.077 1.929 -0.2685 0.1875 -0.2677 27999TIP3 H154896 2.273 0.025 1.985 1.7802 -1.5773 1.0576 27999TIP3 H254897 2.214 12.009 1.990 -0.4485 -0.8232 -1.4288 28000TIP3 OH254898 5.419 6.869 14.860 0.1091 -0.4464 0.5708 28000TIP3 H154899 5.391 6.821 14.938 -0.2673 -1.4501 -0.1621 28000TIP3 H254900 5.413 6.962 14.885 1.1288 -0.7694 2.1061 28001TIP3 OH254901 3.900 1.776 13.441 -0.4810 -0.7802 0.5221 28001TIP3 H154902 3.955 1.846 13.405 -0.0195 -0.4441 1.7908 28001TIP3 H254903 3.811 1.803 13.423 -0.2589 -1.0681 -1.1159 28002TIP3 OH254904 7.477 5.922 13.741 0.0028 -0.0661 0.0885 28002TIP3 H154905 7.501 6.014 13.748 0.5464 -0.2838 1.7806 28002TIP3 H254906 7.501 5.885 13.827 -1.7775 -1.4127 0.0618 28003TIP3 OH254907 10.186 11.553 10.144 -0.3524 0.3163 0.3044 28003TIP3 H154908 10.187 11.583 10.054 -0.1602 2.0062 0.8372 28003TIP3 H254909 10.095 11.528 10.161 -0.3558 -0.1652 -0.3789 28004TIP3 OH254910 7.779 8.868 14.876 -0.7068 -0.2913 -0.2620 28004TIP3 H154911 7.839 8.808 14.831 -0.6991 -0.5953 0.1426 28004TIP3 H254912 7.778 8.946 14.821 0.6468 0.0165 0.1034 28005TIP3 OH254913 2.941 8.672 11.441 0.1044 -0.2936 0.2640 28005TIP3 H154914 2.851 8.644 11.424 -0.3678 1.7299 -0.8658 28005TIP3 H254915 2.933 8.757 11.484 1.4687 -0.0294 0.0650 28006TIP3 OH254916 4.987 2.026 11.924 -0.1956 -0.1596 -0.3051 28006TIP3 H154917 4.941 2.109 11.912 -0.4946 -0.2511 0.2179 28006TIP3 H254918 4.998 1.993 11.835 1.6839 1.3681 -0.7296 28007TIP3 OH254919 5.785 6.724 5.310 0.5780 -0.1756 0.4538 28007TIP3 H154920 5.750 6.714 5.221 0.6240 -0.4869 0.4701 28007TIP3 H254921 5.738 6.658 5.361 0.0981 0.4171 0.7953 28008TIP3 OH254922 8.649 3.262 4.806 0.5313 0.9114 -0.4864 28008TIP3 H154923 8.617 3.183 4.849 0.1222 1.3166 -0.0381 28008TIP3 H254924 8.594 3.333 4.840 0.3939 1.2864 -1.4473 28009TIP3 OH254925 11.315 5.424 10.606 -0.5980 0.0880 -0.3808 28009TIP3 H154926 11.344 5.502 10.653 -0.2930 -0.3917 0.2533 28009TIP3 H254927 11.305 5.452 10.515 -0.3500 0.8245 -0.1844 28010TIP3 OH254928 4.024 3.982 0.543 0.4172 0.0243 0.1642 28010TIP3 H154929 4.056 3.930 0.616 -0.0178 -0.8053 -0.2218 28010TIP3 H254930 4.068 3.946 0.466 -1.6090 -1.4139 -0.4407 28011TIP3 OH254931 3.466 6.748 12.308 -0.4791 -0.8932 -0.1986 28011TIP3 H154932 3.462 6.809 12.234 0.5768 -0.2284 0.2710 28011TIP3 H254933 3.384 6.700 12.303 -0.8459 -0.2074 -1.2483 28012TIP3 OH254934 11.160 8.420 4.804 0.2461 -0.1358 0.5640 28012TIP3 H154935 11.195 8.509 4.807 0.4158 -0.1532 -0.5615 28012TIP3 H254936 11.225 8.367 4.850 1.7925 -0.1805 -1.5282 28013TIP3 OH254937 8.919 11.360 1.028 0.0626 0.2540 0.4863 28013TIP3 H154938 8.890 11.424 1.093 0.3639 0.7453 0.1463 28013TIP3 H254939 9.014 11.361 1.034 0.1120 0.6073 -0.2360 28014TIP3 OH254940 11.118 0.283 0.408 0.1946 -0.0456 0.3228 28014TIP3 H154941 11.094 0.313 0.496 2.8664 1.7987 0.5132 28014TIP3 H254942 11.057 0.329 0.350 0.4530 1.2306 1.0258 28015TIP3 OH254943 0.997 5.842 1.235 0.0099 0.5139 -0.1534 28015TIP3 H154944 1.035 5.929 1.238 -1.1693 1.0684 3.3911 28015TIP3 H254945 1.046 5.792 1.300 1.3872 -1.9417 -2.8421 28016TIP3 OH254946 6.334 2.759 15.123 -0.0955 0.4857 0.3192 28016TIP3 H154947 6.322 2.814 15.046 0.9016 0.1289 -0.1070 28016TIP3 H254948 6.266 2.692 15.115 -1.8821 2.0816 1.2898 28017TIP3 OH254949 5.189 1.356 12.038 -0.2269 0.1030 0.7613 28017TIP3 H154950 5.094 1.347 12.029 -0.1584 -0.0271 0.1469 28017TIP3 H254951 5.223 1.342 11.950 0.5385 -1.9722 1.3339 28018TIP3 OH254952 9.127 11.682 13.431 -0.1563 0.5279 -0.2460 28018TIP3 H154953 9.138 11.640 13.346 1.2818 -1.5544 0.8934 28018TIP3 H254954 9.050 11.738 13.420 -0.7831 -0.6576 -2.5277 28019TIP3 OH254955 9.286 2.104 3.561 -0.2928 0.3780 -0.1876 28019TIP3 H154956 9.368 2.062 3.538 1.3241 2.1343 1.9611 28019TIP3 H254957 9.262 2.066 3.646 -1.9121 -0.3221 -0.9108 28020TIP3 OH254958 0.126 0.454 10.544 0.0349 -0.4237 -0.3138 28020TIP3 H154959 0.140 0.501 10.462 -0.3352 0.0584 -0.1021 28020TIP3 H254960 0.207 0.466 10.593 -0.2688 0.4704 -0.0257 28021TIP3 OH254961 3.752 9.898 3.146 0.0261 0.3574 -0.3078 28021TIP3 H154962 3.817 9.878 3.214 -1.7810 -2.6006 0.7262 28021TIP3 H254963 3.782 9.849 3.070 -1.6108 -2.2688 0.6168 28022TIP3 OH254964 0.442 3.489 13.406 -0.5945 -0.2628 -0.3925 28022TIP3 H154965 0.411 3.398 13.400 0.7049 -0.7644 -0.0166 28022TIP3 H254966 0.537 3.481 13.409 -0.4425 1.1502 -0.7042 28023TIP3 OH254967 0.810 4.180 1.869 0.1587 -0.0349 -0.1009 28023TIP3 H154968 0.755 4.103 1.855 0.4517 -0.4881 1.1242 28023TIP3 H254969 0.748 4.253 1.872 -0.6720 -0.7080 2.8615 28024TIP3 OH254970 11.029 11.137 12.397 -0.1268 -0.3993 -0.1203 28024TIP3 H154971 11.030 11.042 12.388 -0.1844 -0.4737 0.5824 28024TIP3 H254972 11.121 11.163 12.390 0.0609 -0.6624 1.0723 28025TIP3 OH254973 0.028 5.258 0.432 0.1303 -0.1334 -0.0258 28025TIP3 H154974 0.096 5.307 0.478 -1.8356 1.1377 1.7127 28025TIP3 H254975 0.002 5.189 0.494 -1.5598 0.6988 0.2302 28026TIP3 OH254976 4.385 2.854 0.606 0.3434 -0.2719 -0.2765 28026TIP3 H154977 4.465 2.845 0.553 -0.2805 1.8206 -1.6808 28026TIP3 H254978 4.397 2.937 0.654 -0.8096 -0.1489 -0.1789 28027TIP3 OH254979 7.953 8.739 2.523 -0.1046 -0.0616 0.1996 28027TIP3 H154980 8.012 8.773 2.590 1.3079 -0.0792 -0.9761 28027TIP3 H254981 7.966 8.796 2.447 -2.1335 0.3459 0.0970 28028TIP3 OH254982 4.593 3.554 3.401 0.7769 0.0878 0.3649 28028TIP3 H154983 4.615 3.463 3.422 0.7443 -0.4351 -1.6046 28028TIP3 H254984 4.668 3.605 3.430 0.7498 -0.5458 1.5967 28029TIP3 OH254985 11.090 0.924 10.204 -0.6769 0.0706 0.0658 28029TIP3 H154986 11.085 0.970 10.120 -0.9562 1.2275 0.6954 28029TIP3 H254987 11.000 0.900 10.223 -0.9324 1.5717 0.9535 28030TIP3 OH254988 3.820 5.531 14.463 -0.0259 -0.2550 -0.3215 28030TIP3 H154989 3.831 5.516 14.557 -2.7348 -0.0054 0.1219 28030TIP3 H254990 3.831 5.625 14.452 2.5341 -0.5127 -0.7182 28031TIP3 OH254991 6.366 1.018 12.380 -0.0979 -0.6456 -0.2678 28031TIP3 H154992 6.328 0.932 12.360 1.3371 -1.4550 0.3386 28031TIP3 H254993 6.435 1.030 12.315 1.3669 -1.1190 1.1304 28032TIP3 OH254994 7.999 10.957 13.824 -1.0933 -0.2486 0.0158 28032TIP3 H154995 8.005 10.864 13.847 0.9411 -0.2778 -0.4399 28032TIP3 H254996 7.987 10.959 13.730 -2.5044 -0.0440 0.1847 28033TIP3 OH254997 10.291 0.007 12.777 -0.1309 -0.4229 0.4756 28033TIP3 H154998 10.261 12.041 12.793 -0.6968 -0.2980 0.1367 28033TIP3 H254999 10.376 0.012 12.821 0.7328 -1.6630 -0.9513 28034TIP3 OH255000 3.214 11.208 4.385 -0.0532 0.2564 -0.4528 28034TIP3 H155001 3.223 11.160 4.303 0.5444 -0.8162 0.2076 28034TIP3 H255002 3.238 11.298 4.363 -1.6462 0.3933 -1.8237 28035TIP3 OH255003 1.735 11.100 11.861 -0.1545 -0.2229 0.1252 28035TIP3 H155004 1.720 11.006 11.846 -0.3150 -0.1225 -0.3634 28035TIP3 H255005 1.652 11.133 11.893 -0.1716 -0.1982 0.0555 28036TIP3 OH255006 3.726 8.761 14.585 0.3250 0.2683 -0.3490 28036TIP3 H155007 3.818 8.785 14.592 0.1178 0.8405 0.5602 28036TIP3 H255008 3.727 8.673 14.547 1.2641 0.0095 0.2579 28037TIP3 OH255009 0.210 1.885 9.240 0.4335 -0.0349 0.3457 28037TIP3 H155010 0.138 1.828 9.266 -0.4026 -0.0145 -1.7315 28037TIP3 H255011 0.283 1.858 9.296 -0.6674 -1.3115 1.2393 28038TIP3 OH255012 7.267 11.421 3.653 -0.1375 -0.3267 0.2589 28038TIP3 H155013 7.181 11.440 3.615 -0.7278 -0.7602 1.3443 28038TIP3 H255014 7.248 11.382 3.738 1.1422 -0.0038 0.7225 28039TIP3 OH255015 5.263 1.250 0.652 -0.6126 -0.5381 -0.4597 28039TIP3 H155016 5.216 1.308 0.712 0.7311 0.3004 -0.1832 28039TIP3 H255017 5.249 1.289 0.566 1.5514 1.1489 -0.1155 28040TIP3 OH255018 3.944 0.022 10.163 0.2094 0.1960 -0.0599 28040TIP3 H155019 3.877 0.080 10.125 1.9950 3.3967 1.2694 28040TIP3 H255020 3.900 12.105 10.238 -0.7869 0.7969 -0.2919 28041TIP3 OH255021 7.634 11.887 15.055 -0.0679 0.3549 -0.2521 28041TIP3 H155022 7.724 11.864 15.034 0.1372 0.4685 0.4735 28041TIP3 H255023 7.586 11.871 14.974 0.7070 0.8629 -0.8371 28042TIP3 OH255024 3.928 9.378 10.647 -0.5223 0.7995 -0.3341 28042TIP3 H155025 3.989 9.356 10.717 -2.5801 0.3606 1.4393 28042TIP3 H255026 3.844 9.344 10.677 -1.4382 0.1447 -3.2784 28043TIP3 OH255027 5.365 7.435 1.563 -0.0380 -0.1292 0.2562 28043TIP3 H155028 5.441 7.492 1.572 0.0908 -0.1732 -0.4901 28043TIP3 H255029 5.315 7.473 1.491 -1.0261 0.2305 1.1013 28044TIP3 OH255030 4.163 7.118 4.190 -0.0131 0.1464 0.2998 28044TIP3 H155031 4.097 7.130 4.123 -0.5771 0.7263 0.9438 28044TIP3 H255032 4.230 7.183 4.170 -0.4530 0.7043 0.6189 28045TIP3 OH255033 4.976 7.267 10.830 -0.0263 0.8295 -0.7391 28045TIP3 H155034 4.939 7.288 10.744 -0.8724 1.6026 -0.2113 28045TIP3 H255035 5.041 7.336 10.845 -2.2442 2.7775 0.6511 28046TIP3 OH255036 10.273 9.602 12.396 -0.1374 0.0301 -0.4259 28046TIP3 H155037 10.223 9.626 12.474 -2.4497 -4.8550 -0.0164 28046TIP3 H255038 10.363 9.593 12.427 -0.0076 2.9625 0.3241 28047TIP3 OH255039 9.577 8.935 5.580 -0.3611 0.3002 0.5570 28047TIP3 H155040 9.495 8.982 5.592 -0.9135 -0.7570 1.0924 28047TIP3 H255041 9.587 8.883 5.660 -0.7400 -1.9159 -0.7515 28048TIP3 OH255042 4.011 5.636 2.292 0.1684 0.0965 0.0713 28048TIP3 H155043 4.061 5.627 2.210 2.4356 1.1140 1.2295 28048TIP3 H255044 3.926 5.670 2.265 0.8331 0.3594 -1.8759 28049TIP3 OH255045 8.211 9.891 9.952 -0.1607 0.1494 0.2987 28049TIP3 H155046 8.200 9.986 9.952 -0.3971 0.1216 0.6172 28049TIP3 H255047 8.152 9.859 10.020 0.2198 -0.1897 0.4791 28050TIP3 OH255048 3.039 0.560 14.820 0.6497 -0.2397 -0.2795 28050TIP3 H155049 3.082 0.500 14.759 -0.2323 0.6821 -1.8643 28050TIP3 H255050 2.952 0.574 14.783 -0.4782 -0.7650 1.9718 28051TIP3 OH255051 0.931 5.585 14.216 0.0327 0.0353 0.0074 28051TIP3 H155052 0.844 5.603 14.250 -0.0155 0.2970 -0.2467 28051TIP3 H255053 0.969 5.522 14.277 -1.0319 -1.5497 -0.8923 28052TIP3 OH255054 3.822 0.638 12.041 -0.8662 -0.2101 -0.8015 28052TIP3 H155055 3.890 0.698 12.010 -2.6927 2.1840 -0.4522 28052TIP3 H255056 3.853 0.610 12.128 -0.8969 1.9417 -0.0288 28053TIP3 OH255057 10.325 9.192 1.251 0.0306 0.1635 -0.1237 28053TIP3 H155058 10.360 9.117 1.300 0.1514 0.0088 -0.4413 28053TIP3 H255059 10.242 9.161 1.216 -0.4051 0.5137 0.5826 28054TIP3 OH255060 11.718 9.655 4.164 -0.3896 0.1808 0.3158 28054TIP3 H155061 11.799 9.674 4.118 -0.3572 0.1466 0.3588 28054TIP3 H255062 11.651 9.653 4.095 0.0152 -2.3087 -0.1102 28055TIP3 OH255063 4.134 9.290 13.960 0.0315 0.0356 -0.4994 28055TIP3 H155064 4.204 9.348 13.933 2.1402 -1.3925 1.5256 28055TIP3 H255065 4.099 9.329 14.040 -0.0083 -0.3549 -0.3199 28056TIP3 OH255066 10.399 7.959 3.123 0.3832 0.2216 0.0264 28056TIP3 H155067 10.490 7.935 3.139 0.8132 2.3487 1.2244 28056TIP3 H255068 10.357 7.952 3.209 0.3330 2.6634 0.2565 28057TIP3 OH255069 3.128 3.046 9.608 -0.6333 0.1664 -0.1451 28057TIP3 H155070 3.062 3.067 9.542 -1.1533 1.9168 0.8606 28057TIP3 H255071 3.208 3.030 9.558 -1.3896 -0.2317 -1.2754 28058TIP3 OH255072 5.776 11.269 3.994 -0.5064 0.3169 0.5612 28058TIP3 H155073 5.861 11.303 3.967 0.0570 0.1890 2.0431 28058TIP3 H255074 5.779 11.176 3.974 -0.3323 0.3306 0.5269 28059TIP3 OH255075 4.973 7.570 0.635 0.2621 0.0433 0.2931 28059TIP3 H155076 4.971 7.659 0.600 0.1714 0.2043 0.7008 28059TIP3 H255077 4.920 7.574 0.715 1.4954 -0.0194 1.1338 28060TIP3 OH255078 3.351 10.858 2.634 -0.0355 0.5625 0.3565 28060TIP3 H155079 3.396 10.938 2.661 0.0162 0.9002 -0.6747 28060TIP3 H255080 3.421 10.793 2.625 -0.1238 0.2894 1.5612 28061TIP3 OH255081 5.366 11.952 3.927 -0.4840 -0.0507 -0.3979 28061TIP3 H155082 5.325 12.011 3.990 -2.1347 -1.0214 -0.4987 28061TIP3 H255083 5.341 11.865 3.956 1.0858 -0.6718 -0.8140 28062TIP3 OH255084 4.660 9.268 1.677 -0.1219 -0.5055 0.3847 28062TIP3 H155085 4.721 9.204 1.715 -0.1563 -0.8055 -0.0654 28062TIP3 H255086 4.602 9.292 1.749 -0.4738 -1.4144 0.4088 28063TIP3 OH255087 8.586 5.159 11.725 0.1763 -0.6227 0.0067 28063TIP3 H155088 8.551 5.110 11.651 0.6724 -0.0853 -0.5924 28063TIP3 H255089 8.667 5.198 11.692 -1.3992 2.6667 -0.3473 28064TIP3 OH255090 3.344 0.085 5.613 0.8198 -0.8449 -0.0297 28064TIP3 H155091 3.308 0.141 5.681 0.2862 2.4108 -2.7600 28064TIP3 H255092 3.402 0.025 5.660 1.8490 2.3011 3.1308 28065TIP3 OH255093 3.571 2.695 4.211 -0.0743 0.4064 0.1981 28065TIP3 H155094 3.564 2.602 4.190 -0.5786 0.3058 0.7750 28065TIP3 H255095 3.489 2.733 4.179 -0.7581 0.2860 1.7219 28066TIP3 OH255096 11.453 9.514 14.147 -0.1453 -0.1051 -0.3196 28066TIP3 H155097 11.443 9.498 14.241 -0.3690 1.5132 -0.0427 28066TIP3 H255098 11.541 9.552 14.139 0.3980 -1.4150 -0.9590 28067TIP3 OH255099 7.910 0.063 3.397 -0.0241 0.6544 0.6540 28067TIP3 H155100 7.982 0.071 3.334 -0.1234 2.6544 0.7070 28067TIP3 H255101 7.831 0.066 3.343 -0.0920 1.1471 0.7766 28068TIP3 OH255102 7.892 9.807 12.139 -0.0366 0.2764 0.4380 28068TIP3 H155103 7.926 9.895 12.127 0.6303 -0.0245 0.0549 28068TIP3 H255104 7.811 9.806 12.088 0.0717 0.6033 0.2532 28069TIP3 OH255105 5.072 11.904 0.704 -0.0951 0.8374 0.0035 28069TIP3 H155106 4.991 11.857 0.726 -0.2820 0.5943 -1.1364 28069TIP3 H255107 5.115 11.919 0.788 -0.8970 0.1859 0.5435 28070TIP3 OH255108 1.847 1.799 15.057 -0.0871 0.4313 0.0621 28070TIP3 H155109 1.898 1.879 15.064 -0.6951 1.0614 -1.9990 28070TIP3 H255110 1.891 1.747 14.989 -2.1159 1.0400 -1.8549 28071TIP3 OH255111 5.000 1.516 13.836 0.1380 0.1983 0.2905 28071TIP3 H155112 5.079 1.462 13.831 0.2102 0.4223 -2.0709 28071TIP3 H255113 5.032 1.606 13.827 -0.2509 0.4201 1.0754 28072TIP3 OH255114 7.058 3.515 2.104 0.7961 -0.2767 0.1749 28072TIP3 H155115 7.047 3.602 2.065 1.1325 -0.6954 -0.8866 28072TIP3 H255116 7.145 3.487 2.076 -0.2189 -1.9460 -1.5124 28073TIP3 OH255117 11.422 6.364 12.764 -0.0068 -0.0613 0.4483 28073TIP3 H155118 11.334 6.336 12.790 -0.0399 -0.8650 -0.4714 28073TIP3 H255119 11.441 6.314 12.685 1.4085 -0.1300 0.8019 28074TIP3 OH255120 0.387 4.678 3.197 0.3553 0.3554 -0.2735 28074TIP3 H155121 0.472 4.717 3.213 -0.5744 2.5816 -0.3601 28074TIP3 H255122 0.324 4.740 3.234 -1.2839 -0.5781 -1.3340 28075TIP3 OH255123 9.315 0.997 1.570 -0.3589 0.0564 0.0849 28075TIP3 H155124 9.286 1.034 1.653 0.9581 0.6627 0.3095 28075TIP3 H255125 9.333 0.905 1.589 0.0123 0.2123 0.5013 28076TIP3 OH255126 12.011 6.238 10.517 -0.5677 0.5559 0.1482 28076TIP3 H155127 12.054 6.153 10.504 -0.3439 0.7759 -0.5991 28076TIP3 H255128 12.076 6.291 10.562 -1.0442 0.0477 1.4723 28077TIP3 OH255129 1.330 8.563 12.274 0.0185 0.0850 0.4674 28077TIP3 H155130 1.384 8.524 12.342 0.3712 1.5911 1.0871 28077TIP3 H255131 1.387 8.566 12.197 -1.3045 -4.4853 -0.9870 28078TIP3 OH255132 4.352 0.837 14.549 -0.2854 0.9491 -0.1858 28078TIP3 H155133 4.374 0.752 14.510 1.1044 0.4675 1.5163 28078TIP3 H255134 4.294 0.815 14.621 -0.1168 1.4791 0.1122 28079TIP3 OH255135 4.274 8.419 0.219 0.3691 -0.3984 -0.4698 28079TIP3 H155136 4.234 8.472 0.150 0.9558 0.8874 0.1428 28079TIP3 H255137 4.366 8.413 0.196 0.6638 0.4309 0.4073 28080TIP3 OH255138 4.348 4.109 1.536 -0.4922 0.3692 0.4235 28080TIP3 H155139 4.435 4.144 1.557 0.5777 -0.1855 -2.5349 28080TIP3 H255140 4.291 4.186 1.533 0.1537 0.8973 1.2831 28081TIP3 OH255141 1.069 7.186 5.683 -0.1324 -0.1760 0.9106 28081TIP3 H155142 1.040 7.163 5.595 -0.8266 1.0307 0.7942 28081TIP3 H255143 1.162 7.167 5.684 -0.6121 -2.8894 0.8527 28082TIP3 OH255144 0.673 11.450 3.431 0.1952 -0.2153 0.0749 28082TIP3 H155145 0.630 11.421 3.511 -0.4412 0.5634 0.0302 28082TIP3 H255146 0.663 11.545 3.432 0.3264 -0.1860 -0.8406 28083TIP3 OH255147 8.867 7.024 0.423 0.0169 0.2515 -0.5178 28083TIP3 H155148 8.958 7.035 0.396 0.1599 -2.2330 -1.3513 28083TIP3 H255149 8.823 7.102 0.390 1.5298 0.6987 -1.6307 28084TIP3 OH255150 0.958 0.570 0.160 -0.1332 -0.0448 0.3336 28084TIP3 H155151 0.917 0.645 0.117 -0.7779 1.1309 2.8365 28084TIP3 H255152 0.895 0.543 0.227 1.9359 0.0096 2.4157 28085TIP3 OH255153 3.057 7.480 11.130 0.4216 0.1962 0.3093 28085TIP3 H155154 3.106 7.452 11.208 -0.9966 -2.2465 0.4557 28085TIP3 H255155 3.105 7.441 11.057 -0.0280 -0.2681 0.2585 28086TIP3 OH255156 4.803 1.987 11.141 -0.6459 -0.2676 -0.1032 28086TIP3 H155157 4.809 1.939 11.223 0.9407 -1.7459 -1.0148 28086TIP3 H255158 4.891 2.023 11.128 -0.1556 -2.0100 -2.2176 28087TIP3 OH255159 2.493 6.534 12.157 -0.2373 -0.2381 -0.6127 28087TIP3 H155160 2.398 6.522 12.148 -0.2968 -0.2889 0.0619 28087TIP3 H255161 2.527 6.515 12.069 -0.8747 0.0404 -0.9330 28088TIP3 OH255162 8.717 6.810 9.556 -0.3991 -0.4139 -0.5052 28088TIP3 H155163 8.632 6.813 9.511 -0.1839 -0.1414 -0.8970 28088TIP3 H255164 8.734 6.901 9.579 -0.7853 -0.6190 0.6629 28089TIP3 OH255165 12.031 6.898 13.270 -0.3242 0.1604 -0.2063 28089TIP3 H155166 11.950 6.907 13.220 0.0457 -0.5211 -0.9573 28089TIP3 H255167 12.084 6.836 13.219 1.1516 1.4706 -0.3690 28090TIP3 OH255168 6.291 9.935 13.228 -0.3727 0.2591 0.2275 28090TIP3 H155169 6.210 9.890 13.251 -1.9215 3.0649 0.7868 28090TIP3 H255170 6.344 9.932 13.307 -1.2998 1.0618 0.9010 28091TIP3 OH255171 7.705 1.784 3.566 -0.4008 -0.8197 -0.6035 28091TIP3 H155172 7.655 1.702 3.568 0.2997 -1.2665 -1.1021 28091TIP3 H255173 7.762 1.776 3.489 0.3890 -0.2924 -0.0900 28092TIP3 OH255174 3.922 7.488 2.548 -0.0294 -0.2272 0.0078 28092TIP3 H155175 3.891 7.561 2.494 -0.9081 0.2264 1.0944 28092TIP3 H255176 3.944 7.419 2.484 0.3390 0.7933 -1.0029 28093TIP3 OH255177 2.144 6.959 1.052 0.5000 0.3421 0.1295 28093TIP3 H155178 2.126 7.053 1.056 1.8887 0.6535 -0.2649 28093TIP3 H255179 2.145 6.939 0.959 1.1362 0.1455 0.1744 28094TIP3 OH255180 3.432 0.831 4.056 0.2195 -0.2859 0.5954 28094TIP3 H155181 3.422 0.737 4.041 1.3767 -0.4837 0.9706 28094TIP3 H255182 3.397 0.845 4.144 -0.6419 -0.2292 0.2515 28095TIP3 OH255183 0.280 6.980 13.367 0.0950 -0.3569 -0.4613 28095TIP3 H155184 0.260 7.068 13.336 1.3020 -0.1631 -0.7508 28095TIP3 H255185 0.369 6.986 13.400 -0.3257 -1.1312 0.8914 28096TIP3 OH255186 3.053 5.499 0.235 0.0755 -0.1694 -0.7569 28096TIP3 H155187 3.035 5.468 0.146 -3.0531 -0.6397 -0.0908 28096TIP3 H255188 3.004 5.438 0.292 -0.2792 1.7130 1.0745 28097TIP3 OH255189 5.100 6.027 4.533 -0.0330 0.5289 -0.4157 28097TIP3 H155190 5.096 6.019 4.438 2.4377 2.9773 -0.8305 28097TIP3 H255191 5.141 5.945 4.562 -0.3923 -0.0435 -1.4795 28098TIP3 OH255192 0.219 5.852 1.698 -0.0977 0.0202 0.6553 28098TIP3 H155193 0.280 5.925 1.712 -0.8910 0.8454 -0.1180 28098TIP3 H255194 0.149 5.866 1.762 0.1309 -0.5076 1.0304 28099TIP3 OH255195 7.534 0.797 10.112 0.5179 -0.6914 0.1971 28099TIP3 H155196 7.594 0.758 10.048 -0.3053 -1.5512 -0.0619 28099TIP3 H255197 7.448 0.765 10.087 -0.0894 0.6159 0.4990 28100TIP3 OH255198 11.645 10.531 3.319 -0.1741 -0.3606 0.2275 28100TIP3 H155199 11.632 10.473 3.394 0.2248 -1.0259 -0.2090 28100TIP3 H255200 11.585 10.498 3.253 0.9884 -1.1261 -0.4880 28101TIP3 OH255201 9.141 2.769 3.826 0.6910 -0.7291 0.4657 28101TIP3 H155202 9.150 2.697 3.763 0.5591 0.8707 -1.4811 28101TIP3 H255203 9.060 2.813 3.800 2.5135 2.2153 -0.7833 28102TIP3 OH255204 7.049 5.380 2.599 -0.1527 -0.2419 -0.1675 28102TIP3 H155205 7.081 5.391 2.688 0.4193 0.7576 -0.4782 28102TIP3 H255206 7.033 5.469 2.568 -0.1173 -0.5581 -1.1361 28103TIP3 OH255207 9.182 8.776 10.578 0.0359 0.8014 0.0441 28103TIP3 H155208 9.166 8.857 10.530 0.3155 1.4374 0.9979 28103TIP3 H255209 9.106 8.767 10.635 -2.5269 -2.1892 -3.3349 28104TIP3 OH255210 4.251 8.138 14.428 0.1814 -0.3068 0.4101 28104TIP3 H155211 4.301 8.057 14.445 2.0554 0.6404 -0.2590 28104TIP3 H255212 4.207 8.121 14.344 -1.2437 -1.4056 1.3307 28105TIP3 OH255213 3.951 9.847 3.359 -0.0831 0.3578 -0.0795 28105TIP3 H155214 4.033 9.822 3.402 -0.2050 -1.6113 -0.9024 28105TIP3 H255215 3.908 9.905 3.422 1.8951 1.4371 0.3837 28106TIP3 OH255216 0.043 7.999 6.029 0.1878 0.0952 -0.0039 28106TIP3 H155217 12.107 7.960 6.093 1.7072 0.4624 1.7325 28106TIP3 H255218 0.057 7.930 5.964 -2.4650 0.1790 -0.7549 28107TIP3 OH255219 10.051 1.634 0.032 0.0550 -0.0696 0.1422 28107TIP3 H155220 10.088 1.581 0.103 1.1395 0.0796 -0.2889 28107TIP3 H255221 10.011 1.709 0.076 -0.9875 -0.9347 0.7165 28108TIP3 OH255222 0.204 0.597 9.491 0.1900 0.5524 0.0480 28108TIP3 H155223 0.163 0.598 9.405 -1.3032 -0.9119 0.7009 28108TIP3 H255224 0.239 0.509 9.501 2.0434 1.2537 0.2258 28109TIP3 OH255225 7.031 5.769 11.053 -0.1704 -0.7561 0.1769 28109TIP3 H155226 7.005 5.745 11.142 1.0611 -1.0862 0.4648 28109TIP3 H255227 7.073 5.854 11.063 -0.6941 -0.4449 -0.2129 28110TIP3 OH255228 4.727 1.111 11.347 -0.0113 0.4234 0.3285 28110TIP3 H155229 4.731 1.109 11.252 0.5642 -1.1078 0.3575 28110TIP3 H255230 4.818 1.119 11.375 -0.0559 -0.3660 0.7382 28111TIP3 OH255231 0.912 10.899 2.741 -0.3279 0.3730 -0.3362 28111TIP3 H155232 0.877 10.941 2.662 0.1830 1.0745 -0.2082 28111TIP3 H255233 0.902 10.965 2.810 2.9210 1.4177 -0.6877 28112TIP3 OH255234 10.289 2.172 4.505 0.4101 -0.2427 -0.5402 28112TIP3 H155235 10.279 2.076 4.508 0.9155 -0.3235 -1.3120 28112TIP3 H255236 10.364 2.187 4.449 -0.4875 0.6673 -1.5568 28113TIP3 OH255237 1.758 7.649 13.569 0.2231 0.3853 0.2404 28113TIP3 H155238 1.691 7.699 13.523 -0.8332 -0.7180 0.5280 28113TIP3 H255239 1.778 7.576 13.511 0.9501 0.5179 0.3076 28114TIP3 OH255240 5.301 2.370 4.426 -0.0909 0.4546 -0.2090 28114TIP3 H155241 5.260 2.456 4.440 -0.9085 0.2192 -1.0972 28114TIP3 H255242 5.377 2.371 4.483 -0.4584 1.5216 0.2936 28115TIP3 OH255243 0.684 9.682 3.468 -0.0614 -1.0086 0.5865 28115TIP3 H155244 0.665 9.693 3.562 -1.2196 0.0259 0.2652 28115TIP3 H255245 0.674 9.770 3.432 -0.1475 -1.4901 -0.5965 28116TIP3 OH255246 2.187 11.099 2.965 0.3013 -0.3970 -0.2261 28116TIP3 H155247 2.102 11.082 2.924 -0.3288 1.1053 0.3620 28116TIP3 H255248 2.226 11.169 2.912 -0.1365 0.9432 1.1494 28117TIP3 OH255249 6.219 7.792 0.754 0.4100 0.7613 0.5625 28117TIP3 H155250 6.125 7.776 0.747 0.3367 0.9943 1.0203 28117TIP3 H255251 6.234 7.814 0.846 0.8099 1.3592 0.3618 28118TIP3 OH255252 1.299 2.690 14.845 -0.5814 0.6832 -0.0749 28118TIP3 H155253 1.337 2.752 14.907 -0.1006 0.7241 -0.4086 28118TIP3 H255254 1.206 2.713 14.843 -0.4388 1.2921 -0.0756 28119TIP3 OH255255 0.150 7.385 0.780 -0.0851 -0.3192 -0.0909 28119TIP3 H155256 0.240 7.393 0.812 0.4110 -1.3146 -1.1486 28119TIP3 H255257 0.112 7.472 0.791 0.6078 -0.1855 1.5163 28120TIP3 OH255258 8.358 8.413 0.975 -0.3088 -0.4410 0.4433 28120TIP3 H155259 8.302 8.353 0.925 0.5754 0.8232 -2.2768 28120TIP3 H255260 8.426 8.356 1.013 -1.5836 -1.5760 1.1128 28121TIP3 OH255261 2.858 6.973 0.194 -0.0763 -1.1420 -0.4370 28121TIP3 H155262 2.814 7.018 0.122 2.6014 -0.5045 -1.7974 28121TIP3 H255263 2.867 7.040 0.262 -1.7690 -1.4983 0.2178 28122TIP3 OH255264 8.172 5.766 13.610 0.0073 0.6145 0.3004 28122TIP3 H155265 8.267 5.771 13.609 0.0066 2.4881 -2.1786 28122TIP3 H255266 8.148 5.745 13.519 -1.9266 0.7810 0.7197 28123TIP3 OH255267 5.897 9.074 1.770 -0.3143 0.1966 -0.0862 28123TIP3 H155268 5.985 9.111 1.769 -0.6971 1.1251 -1.2416 28123TIP3 H255269 5.840 9.145 1.743 -1.0765 -1.1763 -2.3844 28124TIP3 OH255270 7.590 4.309 12.839 0.2212 0.0655 0.0672 28124TIP3 H155271 7.588 4.404 12.850 -0.1623 -0.0876 1.6091 28124TIP3 H255272 7.553 4.293 12.753 -3.1340 1.1494 1.1824 28125TIP3 OH255273 3.826 0.379 3.041 0.1293 0.1783 -0.4601 28125TIP3 H155274 3.840 0.302 2.987 -1.2625 0.4015 -1.1837 28125TIP3 H255275 3.891 0.442 3.011 2.1659 -1.0807 1.0097 28126TIP3 OH255276 11.427 5.664 0.615 0.2702 -0.3102 -0.8488 28126TIP3 H155277 11.421 5.726 0.543 -2.4773 0.6663 0.0851 28126TIP3 H255278 11.490 5.703 0.675 -0.3742 0.8973 -0.9236 28127TIP3 OH255279 11.506 9.115 5.021 -0.7581 -0.1871 0.1463 28127TIP3 H155280 11.476 9.203 4.995 -0.5906 -0.1313 0.1424 28127TIP3 H255281 11.582 9.131 5.077 -0.7593 -0.3292 0.1886 28128TIP3 OH255282 0.448 6.119 14.570 -0.2407 0.6666 0.1969 28128TIP3 H155283 0.489 6.047 14.521 0.1038 0.5905 0.5949 28128TIP3 H255284 0.516 6.187 14.574 -1.3626 2.0943 -2.3894 28129TIP3 OH255285 6.534 4.512 10.443 0.3898 -0.0994 -0.2852 28129TIP3 H155286 6.578 4.499 10.528 0.0246 -0.1188 -0.0986 28129TIP3 H255287 6.445 4.481 10.458 -0.1250 1.3803 -0.2309 28130TIP3 OH255288 9.769 7.055 12.637 -0.1134 0.1950 0.4488 28130TIP3 H155289 9.728 7.070 12.552 1.2932 1.2705 -0.0739 28130TIP3 H255290 9.788 6.961 12.639 -0.8660 0.0249 -0.0735 28131TIP3 OH255291 9.048 9.273 2.768 -0.3595 -0.5382 -0.4212 28131TIP3 H155292 9.094 9.240 2.845 0.7970 1.3049 -0.2608 28131TIP3 H255293 8.965 9.226 2.767 0.1618 -1.5541 1.1871 28132TIP3 OH255294 9.906 11.391 4.331 -0.0345 0.1185 0.5322 28132TIP3 H155295 9.925 11.297 4.328 -1.2606 -0.1543 0.6841 28132TIP3 H255296 9.847 11.405 4.257 -1.5869 0.3293 1.7589 28133TIP3 OH255297 0.520 4.023 14.396 -0.0080 -0.5035 0.0959 28133TIP3 H155298 0.603 4.042 14.439 0.0338 -0.0629 -0.1734 28133TIP3 H255299 0.537 3.944 14.346 0.0446 -0.8186 0.6036 28134TIP3 OH255300 1.304 3.660 15.107 -0.1733 0.6081 -0.2742 28134TIP3 H155301 1.264 3.638 15.191 2.0811 2.1650 1.3257 28134TIP3 H255302 1.302 3.755 15.103 -0.8642 0.5578 -2.3847 28135TIP3 OH255303 11.308 9.418 11.171 -0.1530 -0.3522 0.1172 28135TIP3 H155304 11.386 9.363 11.168 0.4441 0.4631 0.2721 28135TIP3 H255305 11.240 9.362 11.208 0.3974 -1.0193 0.1361 28136TIP3 OH255306 1.296 0.249 0.446 0.2678 -0.3443 0.1534 28136TIP3 H155307 1.333 0.209 0.367 1.1091 0.4384 0.1344 28136TIP3 H255308 1.218 0.295 0.415 -0.6963 -1.8671 0.1684 28137TIP3 OH255309 5.920 3.784 1.681 0.0310 -0.2208 0.0833 28137TIP3 H155310 5.961 3.824 1.758 -2.0479 -0.3367 1.3453 28137TIP3 H255311 5.921 3.690 1.700 -0.3105 -0.2655 -0.1101 28138TIP3 OH255312 10.852 10.077 0.758 -0.3294 -0.1071 0.6831 28138TIP3 H155313 10.945 10.088 0.774 -0.1692 -0.3673 -0.0134 28138TIP3 H255314 10.827 10.154 0.707 -0.2859 -0.5029 0.0569 28139TIP3 OH255315 12.016 5.262 2.086 -0.3254 1.1516 -0.4011 28139TIP3 H155316 12.008 5.354 2.113 0.5116 1.6412 -1.7244 28139TIP3 H255317 11.986 5.212 2.162 -2.0017 2.5254 -0.0956 28140TIP3 OH255318 2.375 5.483 15.035 -0.3694 0.3631 0.6499 28140TIP3 H155319 2.390 5.565 14.989 0.2976 0.6534 1.3532 28140TIP3 H255320 2.419 5.495 15.120 -0.9420 -0.4195 1.0738 28141TIP3 OH255321 0.031 7.985 10.793 -0.4330 -0.0485 -0.0172 28141TIP3 H155322 0.094 8.040 10.839 -0.8324 0.4707 -0.0908 28141TIP3 H255323 12.085 7.970 10.857 -1.5545 1.6250 -0.7880 28142TIP3 OH255324 9.230 0.866 10.510 -0.0685 -0.4174 -0.3865 28142TIP3 H155325 9.155 0.909 10.552 -2.3063 -2.1453 -2.3003 28142TIP3 H255326 9.289 0.844 10.582 -2.4678 -0.9869 1.5598 28143TIP3 OH255327 8.477 6.460 14.089 0.4173 0.6077 0.1901 28143TIP3 H155328 8.490 6.459 13.994 0.3473 0.5079 0.1812 28143TIP3 H255329 8.408 6.525 14.103 -0.3805 -0.1901 0.0683 28144TIP3 OH255330 1.329 6.968 15.276 0.3767 0.4286 0.1573 28144TIP3 H155331 1.280 6.893 15.309 3.6270 -0.7891 2.8524 28144TIP3 H255332 1.304 7.040 15.334 0.5440 0.2309 0.4813 28145TIP3 OH255333 5.423 6.528 13.534 0.6141 0.2701 0.3224 28145TIP3 H155334 5.512 6.538 13.500 0.6055 0.2244 0.2863 28145TIP3 H255335 5.388 6.616 13.535 1.4177 0.6360 2.4077 28146TIP3 OH255336 8.923 7.249 3.863 0.5914 0.2777 0.2732 28146TIP3 H155337 8.968 7.334 3.863 1.4550 -0.1143 -1.8128 28146TIP3 H255338 8.989 7.187 3.834 -0.2743 -0.9896 0.9241 28147TIP3 OH255339 3.465 3.434 4.569 0.0387 -0.5384 1.1042 28147TIP3 H155340 3.494 3.468 4.485 2.0367 0.3504 2.0889 28147TIP3 H255341 3.470 3.339 4.560 2.5614 -0.4360 0.9371 28148TIP3 OH255342 7.560 1.013 1.382 0.0920 0.0112 0.4124 28148TIP3 H155343 7.652 1.013 1.355 -0.3186 -2.6585 -1.3099 28148TIP3 H255344 7.511 1.033 1.303 -0.8841 -0.0592 0.9765 28149TIP3 OH255345 4.913 8.674 0.445 0.2305 -0.4252 -0.4457 28149TIP3 H155346 4.890 8.747 0.502 0.5300 -1.2119 0.7135 28149TIP3 H255347 4.868 8.598 0.483 0.6233 -1.0070 -1.1133 28150TIP3 OH255348 8.304 2.770 1.661 -0.4744 -0.2185 0.5496 28150TIP3 H155349 8.353 2.807 1.735 -1.6837 1.6618 0.5018 28150TIP3 H255350 8.283 2.681 1.688 -1.1329 0.4978 2.6404 28151TIP3 OH255351 4.222 10.421 14.092 -0.0176 -0.1387 -0.0487 28151TIP3 H155352 4.269 10.426 14.009 -0.4346 -1.8126 -0.4137 28151TIP3 H255353 4.147 10.364 14.075 0.1525 -0.9283 1.5854 28152TIP3 OH255354 3.432 3.412 2.785 0.3138 -0.4960 -0.0094 28152TIP3 H155355 3.403 3.352 2.853 -0.6580 1.3251 1.2506 28152TIP3 H255356 3.501 3.464 2.827 -0.7656 1.1069 -0.1298 28153TIP3 OH255357 10.965 10.427 12.639 -0.0667 -0.1932 0.4257 28153TIP3 H155358 11.013 10.428 12.556 -0.2464 1.3593 0.3195 28153TIP3 H255359 11.033 10.417 12.706 0.2707 0.5168 0.1948 28154TIP3 OH255360 4.192 11.568 0.217 -0.2933 0.5344 -0.6499 28154TIP3 H155361 4.153 11.481 0.218 -1.7108 1.1514 0.7816 28154TIP3 H255362 4.170 11.606 0.302 -0.1125 2.4725 -1.4245 28155TIP3 OH255363 5.887 2.866 2.700 0.0289 0.0332 -0.5367 28155TIP3 H155364 5.833 2.941 2.723 -0.6557 0.5161 -3.3065 28155TIP3 H255365 5.964 2.873 2.757 -0.9736 1.6271 0.6965 28156TIP3 OH255366 0.478 9.915 1.228 -0.2870 -0.0146 0.4205 28156TIP3 H155367 0.499 9.849 1.294 0.6868 0.2901 0.4337 28156TIP3 H255368 0.537 9.988 1.247 -2.0204 1.2861 1.0096 28157TIP3 OH255369 10.977 5.704 2.693 0.3656 -0.3261 0.1262 28157TIP3 H155370 10.967 5.688 2.787 -0.2246 0.8277 0.2791 28157TIP3 H255371 11.013 5.622 2.659 -2.1985 -1.8955 0.8799 28158TIP3 OH255372 1.753 2.733 1.113 -0.2619 -0.2100 0.6826 28158TIP3 H155373 1.845 2.710 1.098 -0.2334 1.0247 -1.4949 28158TIP3 H255374 1.704 2.677 1.053 -0.6039 1.3165 -0.5673 28159TIP3 OH255375 3.585 4.631 0.058 -0.1631 -0.2359 -0.1462 28159TIP3 H155376 3.645 4.557 0.055 -1.2145 -1.0985 -0.8832 28159TIP3 H255377 3.500 4.591 0.079 -0.1259 1.2086 3.3876 28160TIP3 OH255378 10.380 7.389 12.715 0.3133 -0.3797 -0.0834 28160TIP3 H155379 10.339 7.467 12.678 0.1442 -0.4868 -0.1227 28160TIP3 H255380 10.317 7.357 12.780 1.6972 1.2541 2.1841 28161TIP3 OH255381 4.068 11.378 11.372 -0.1367 -0.4273 -0.4323 28161TIP3 H155382 4.101 11.384 11.283 2.5570 -1.1261 0.4133 28161TIP3 H255383 4.097 11.459 11.414 0.5340 -1.0414 0.3319 28162TIP3 OH255384 5.066 5.091 2.289 0.2281 0.0398 -0.0562 28162TIP3 H155385 5.108 5.153 2.349 1.0390 -0.6350 0.0920 28162TIP3 H255386 5.085 5.005 2.327 -1.6506 -0.2813 0.2366 28163TIP3 OH255387 8.058 0.921 4.113 0.1035 -0.6875 -0.2148 28163TIP3 H155388 8.144 0.961 4.102 -0.1961 0.1746 0.4320 28163TIP3 H255389 7.997 0.986 4.078 -0.4090 -0.4821 0.9996 28164TIP3 OH255390 11.378 5.601 14.793 0.4157 -0.5934 -0.5525 28164TIP3 H155391 11.473 5.613 14.793 0.4917 -0.9413 1.3128 28164TIP3 H255392 11.359 5.557 14.876 -1.4633 0.1870 -0.5152 28165TIP3 OH255393 8.296 10.201 0.279 0.6442 -0.3371 -0.0716 28165TIP3 H155394 8.238 10.169 0.348 0.0345 -0.1859 -0.5062 28165TIP3 H255395 8.353 10.127 0.259 0.3789 -0.5980 0.1282 28166TIP3 OH255396 6.435 8.664 13.336 0.0623 -0.2202 0.8100 28166TIP3 H155397 6.367 8.646 13.400 -0.1625 1.9148 1.2536 28166TIP3 H255398 6.434 8.589 13.277 -1.1278 -1.2639 2.1075 28167TIP3 OH255399 7.278 9.557 4.182 -0.1901 -0.6766 -0.9322 28167TIP3 H155400 7.221 9.629 4.209 0.5049 0.1988 -1.7495 28167TIP3 H255401 7.317 9.586 4.100 0.9225 -1.5319 -0.7327 28168TIP3 OH255402 6.108 0.231 8.389 -0.2028 -0.5496 0.2487 28168TIP3 H155403 6.027 0.246 8.342 0.2127 1.9415 0.1955 28168TIP3 H255404 6.081 0.188 8.470 -1.5408 -0.0511 0.0939 28169TIP3 OH255405 0.295 1.589 0.824 0.2266 0.2651 0.0986 28169TIP3 H155406 0.227 1.633 0.873 0.5649 -0.8446 1.6444 28169TIP3 H255407 0.351 1.659 0.791 -1.3190 1.1525 -0.7411 28170TIP3 OH255408 7.765 0.556 1.885 0.4647 -0.1553 0.1703 28170TIP3 H155409 7.833 0.548 1.818 0.4169 0.2556 0.0712 28170TIP3 H255410 7.691 0.505 1.850 0.3966 0.1560 -0.1480 28171TIP3 OH255411 1.616 0.933 5.750 -0.3199 -0.0156 0.3393 28171TIP3 H155412 1.543 0.887 5.708 -0.0583 -0.7201 0.6353 28171TIP3 H255413 1.678 0.864 5.772 1.8373 0.8076 -2.5609 28172TIP3 OH255414 4.330 1.922 14.966 0.0618 0.4523 -0.2543 28172TIP3 H155415 4.328 2.006 15.013 -2.8190 -0.8455 2.2699 28172TIP3 H255416 4.315 1.945 14.875 -0.6773 2.7153 0.3721 28173TIP3 OH255417 0.583 7.617 2.952 -0.0496 -0.1277 -0.0205 28173TIP3 H155418 0.538 7.588 3.031 0.6318 -1.4932 -0.1011 28173TIP3 H255419 0.610 7.706 2.972 -0.5125 -0.1981 1.0147 28174TIP3 OH255420 2.637 6.318 13.605 0.0275 0.3541 0.6801 28174TIP3 H155421 2.572 6.388 13.604 0.2519 0.5566 0.1505 28174TIP3 H255422 2.695 6.341 13.677 -0.0504 0.5754 0.6756 28175TIP3 OH255423 1.483 7.304 0.051 -0.0340 0.7462 -0.5917 28175TIP3 H155424 1.550 7.237 0.057 -0.6920 0.2055 2.3162 28175TIP3 H255425 1.401 7.258 0.071 -0.5629 2.2477 0.9874 28176TIP3 OH255426 1.772 9.354 13.540 -0.0066 -0.5394 0.4235 28176TIP3 H155427 1.796 9.390 13.626 0.8727 -0.2475 0.0685 28176TIP3 H255428 1.681 9.325 13.551 0.7611 -2.6057 2.1227 28177TIP3 OH255429 0.039 10.079 3.965 0.2716 -0.1331 0.4307 28177TIP3 H155430 12.110 10.153 3.997 -0.5130 -1.4719 2.4722 28177TIP3 H255431 0.029 10.012 4.033 -0.3523 -2.7368 -2.0159 28178TIP3 OH255432 11.589 3.347 15.077 -0.4498 0.2367 -0.0117 28178TIP3 H155433 11.671 3.303 15.098 0.4774 0.8540 -2.0222 28178TIP3 H255434 11.603 3.438 15.102 -0.2929 0.4479 -0.8191 28179TIP3 OH255435 8.442 6.339 13.811 0.3263 0.2604 0.0899 28179TIP3 H155436 8.368 6.344 13.750 -0.6096 -0.3059 1.1351 28179TIP3 H255437 8.464 6.246 13.814 0.0432 0.2163 0.9767 28180TIP3 OH255438 3.275 11.376 6.436 0.2316 -0.1396 -0.1263 28180TIP3 H155439 3.297 11.459 6.477 -0.5441 -0.8391 1.8650 28180TIP3 H255440 3.349 11.319 6.455 1.8670 0.6184 -3.4989 28181TIP3 OH255441 8.662 9.577 14.702 -0.0087 -0.6872 0.2983 28181TIP3 H155442 8.656 9.662 14.744 0.6077 -0.8889 0.8189 28181TIP3 H255443 8.711 9.593 14.621 -0.9848 -0.3401 -0.2370 28182TIP3 OH255444 9.465 5.148 11.338 -1.0291 -0.7266 0.2564 28182TIP3 H155445 9.438 5.201 11.263 -2.5201 -0.8818 0.6343 28182TIP3 H255446 9.527 5.085 11.302 -1.9498 -0.9953 -0.9322 28183TIP3 OH255447 9.280 5.436 2.195 -0.4710 -0.3145 -0.3015 28183TIP3 H155448 9.198 5.387 2.201 -1.0475 0.6308 -0.1425 28183TIP3 H255449 9.348 5.374 2.222 -1.4477 -0.3103 2.5842 28184TIP3 OH255450 1.284 1.150 3.227 0.2705 0.7585 0.1634 28184TIP3 H155451 1.356 1.166 3.288 1.1559 1.1796 -0.9640 28184TIP3 H255452 1.225 1.224 3.239 -0.4486 -0.0306 1.7197 28185TIP3 OH255453 0.841 1.399 3.777 -0.7229 0.5468 0.6315 28185TIP3 H155454 0.770 1.380 3.839 0.9703 -2.4164 1.8996 28185TIP3 H255455 0.898 1.459 3.824 -0.5505 0.0141 1.1196 28186TIP3 OH255456 2.880 9.775 5.714 0.0845 0.4034 0.2726 28186TIP3 H155457 2.945 9.741 5.775 0.2163 1.0454 0.4895 28186TIP3 H255458 2.822 9.700 5.697 -1.5503 0.8378 3.2570 28187TIP3 OH255459 0.131 3.516 9.947 -0.0752 0.2219 0.5138 28187TIP3 H155460 0.146 3.489 9.857 -0.4346 0.3059 0.4245 28187TIP3 H255461 0.103 3.436 9.992 -2.6732 0.6888 -0.1105 28188TIP3 OH255462 10.449 6.468 9.750 -0.3810 0.3468 0.2312 28188TIP3 H155463 10.431 6.415 9.828 -0.3323 -0.1711 -0.1071 28188TIP3 H255464 10.443 6.558 9.781 0.7946 0.1504 1.1130 28189TIP3 OH255465 8.946 11.711 12.840 0.2657 -0.3838 -0.0721 28189TIP3 H155466 8.987 11.744 12.920 -2.1152 1.9338 0.3462 28189TIP3 H255467 9.010 11.731 12.771 0.0214 3.0813 0.5350 28190TIP3 OH255468 9.047 3.195 3.254 -0.5566 0.6060 0.0410 28190TIP3 H155469 8.969 3.252 3.249 -0.6760 0.5114 0.7511 28190TIP3 H255470 9.014 3.112 3.289 -0.2712 0.2991 -0.4116 28191TIP3 OH255471 9.485 4.543 2.936 -0.3806 -0.0140 0.6338 28191TIP3 H155472 9.499 4.585 3.021 0.5529 -1.3741 1.1756 28191TIP3 H255473 9.405 4.493 2.947 -0.0258 -0.5368 0.8583 28192TIP3 OH255474 6.261 12.102 1.354 -0.4734 0.0472 -0.2512 28192TIP3 H155475 6.351 0.009 1.364 -0.2574 -0.3081 -1.0183 28192TIP3 H255476 6.227 12.097 1.444 0.5002 -0.4934 0.1072 28193TIP3 OH255477 6.634 5.782 11.821 -0.4911 0.1074 -0.1523 28193TIP3 H155478 6.588 5.852 11.866 -2.0167 -0.3801 -0.9020 28193TIP3 H255479 6.687 5.827 11.754 -1.8239 0.5410 -0.9476 28194TIP3 OH255480 9.380 1.322 0.409 -0.0768 -0.3323 -0.0732 28194TIP3 H155481 9.326 1.398 0.434 0.6850 -0.2334 1.3422 28194TIP3 H255482 9.330 1.246 0.439 -0.7499 -0.4210 -1.3246 28195TIP3 OH255483 2.410 12.000 13.725 0.1412 -0.1718 0.1110 28195TIP3 H155484 2.367 11.979 13.808 -1.2479 0.1622 -0.4947 28195TIP3 H255485 2.503 11.985 13.742 -0.1561 -0.5179 1.5966 28196TIP3 OH255486 8.833 3.046 1.219 0.4406 0.0650 0.1373 28196TIP3 H155487 8.819 2.952 1.223 1.1578 -0.1129 -1.0845 28196TIP3 H255488 8.750 3.081 1.185 0.4984 -0.2393 -0.3293 28197TIP3 OH255489 0.597 1.974 1.074 0.5031 -0.4002 -0.2420 28197TIP3 H155490 0.506 1.949 1.053 0.2314 -0.0784 0.5251 28197TIP3 H255491 0.642 1.891 1.087 1.2725 -0.8023 -4.2376 28198TIP3 OH255492 11.099 0.793 2.977 0.2146 -0.1338 -0.3132 28198TIP3 H155493 11.140 0.871 2.940 0.2204 0.4431 0.8521 28198TIP3 H255494 11.087 0.814 3.070 -0.9260 -1.0457 -0.2312 28199TIP3 OH255495 7.081 7.025 14.505 0.1983 0.2042 0.4768 28199TIP3 H155496 7.009 7.036 14.567 -0.9726 -0.4608 -0.7135 28199TIP3 H255497 7.131 6.950 14.538 -0.3329 -0.0560 0.7015 28200TIP3 OH255498 6.364 9.576 15.296 0.6422 0.2650 -0.4736 28200TIP3 H155499 6.406 9.567 15.210 -0.2038 -1.2150 -0.7722 28200TIP3 H255500 6.343 9.486 15.321 0.3220 0.7303 1.0163 28201TIP3 OH255501 10.216 8.558 4.497 -0.3380 -0.1818 -0.1558 28201TIP3 H155502 10.202 8.637 4.549 0.9674 0.0167 -0.0595 28201TIP3 H255503 10.279 8.507 4.548 -0.2229 -0.7043 -0.8088 28202TIP3 OH255504 4.094 11.743 2.120 -0.3106 -0.2422 -0.1490 28202TIP3 H155505 4.022 11.715 2.176 0.0820 -0.1450 0.4206 28202TIP3 H255506 4.052 11.777 2.041 -1.0200 1.8050 1.0189 28203TIP3 OH255507 10.047 8.183 14.785 -0.5238 -0.2320 0.0080 28203TIP3 H155508 9.980 8.120 14.758 -0.6817 -0.1482 0.2067 28203TIP3 H255509 10.084 8.146 14.865 -0.0855 -0.4572 -0.2959 28204TIP3 OH255510 11.918 8.465 1.674 -0.2900 -0.1489 -0.6050 28204TIP3 H155511 11.922 8.432 1.584 0.8084 -0.4078 -0.4692 28204TIP3 H255512 11.838 8.425 1.710 -2.6954 2.5968 -2.4430 28205TIP3 OH255513 6.139 4.766 5.324 -0.4964 -0.1150 -0.2038 28205TIP3 H155514 6.083 4.809 5.389 0.3550 0.0263 0.4457 28205TIP3 H255515 6.200 4.713 5.375 0.1304 -0.0700 -0.8890 28206TIP3 OH255516 1.080 0.534 12.437 0.3751 -0.8846 -0.1348 28206TIP3 H155517 1.064 0.602 12.503 3.2552 1.2513 -1.4062 28206TIP3 H255518 1.027 0.560 12.362 0.0624 -1.0994 0.0122 28207TIP3 OH255519 11.117 0.427 3.687 -0.3716 0.4769 -0.3525 28207TIP3 H155520 11.207 0.400 3.670 0.1784 0.7132 1.8793 28207TIP3 H255521 11.096 0.488 3.616 1.2069 0.4106 -0.9067 28208TIP3 OH255522 0.672 7.295 11.182 0.0661 -0.5803 -0.3913 28208TIP3 H155523 0.652 7.317 11.273 -0.8696 0.1171 -0.7539 28208TIP3 H255524 0.757 7.252 11.186 2.3274 3.4271 0.3722 28209TIP3 OH255525 1.311 9.278 13.801 -0.0195 -0.4447 0.2336 28209TIP3 H155526 1.385 9.296 13.744 -0.6560 0.6794 -0.2663 28209TIP3 H255527 1.345 9.293 13.889 0.5758 -0.8002 0.0725 28210TIP3 OH255528 9.406 9.809 0.238 -0.5403 0.3559 0.1810 28210TIP3 H155529 9.502 9.809 0.238 -0.5240 -0.4509 0.9512 28210TIP3 H255530 9.381 9.793 0.147 0.0049 3.3717 -0.5740 28211TIP3 OH255531 2.039 10.441 3.563 -0.0514 0.1892 -0.0304 28211TIP3 H155532 1.986 10.504 3.514 -0.3470 1.1362 1.4357 28211TIP3 H255533 2.128 10.453 3.530 -0.3563 0.3356 -0.8009 28212TIP3 OH255534 3.724 5.797 11.990 -0.1650 -0.2737 0.1925 28212TIP3 H155535 3.768 5.717 11.963 -0.0919 -0.9335 2.0743 28212TIP3 H255536 3.749 5.808 12.082 -0.0865 1.9828 -0.0429 28213TIP3 OH255537 8.973 0.836 5.069 -0.4952 -0.2327 -0.3512 28213TIP3 H155538 8.923 0.762 5.103 0.6179 -1.1098 -0.5697 28213TIP3 H255539 9.025 0.866 5.143 -0.2476 -0.2717 -0.5077 28214TIP3 OH255540 5.147 2.036 14.881 -0.0915 -0.4598 0.2159 28214TIP3 H155541 5.124 2.087 14.958 2.2980 0.8775 0.1333 28214TIP3 H255542 5.140 2.097 14.808 4.6102 0.5892 0.3228 28215TIP3 OH255543 3.363 7.957 14.984 0.0751 -0.3587 -0.9154 28215TIP3 H155544 3.355 8.008 14.903 -0.6076 -0.7564 -1.1101 28215TIP3 H255545 3.338 7.869 14.958 -1.6712 -0.1884 0.0459 28216TIP3 OH255546 5.195 10.032 12.716 0.0573 -0.0496 -0.9149 28216TIP3 H155547 5.234 10.058 12.800 -1.1941 0.0743 -0.3556 28216TIP3 H255548 5.225 10.098 12.654 -0.5761 0.9740 -0.1537 28217TIP3 OH255549 10.708 1.104 13.947 -0.1804 -0.3373 0.5363 28217TIP3 H155550 10.635 1.058 13.987 0.2085 -1.8496 -0.4400 28217TIP3 H255551 10.781 1.043 13.953 0.5372 0.4244 -0.1791 28218TIP3 OH255552 11.856 5.911 0.822 0.4479 0.3379 0.0946 28218TIP3 H155553 11.910 5.982 0.857 0.7129 0.5015 -0.6214 28218TIP3 H255554 11.850 5.848 0.893 0.2850 1.0332 0.7118 28219TIP3 OH255555 11.090 1.196 11.292 0.1395 0.4164 -0.0674 28219TIP3 H155556 11.126 1.189 11.381 0.8592 -1.1175 -0.4648 28219TIP3 H255557 10.995 1.207 11.306 0.2931 0.6422 0.8848 28220TIP3 OH255558 1.776 5.995 2.544 -0.3514 -0.4176 0.0420 28220TIP3 H155559 1.756 5.962 2.632 2.5616 -0.9751 0.6134 28220TIP3 H255560 1.691 6.013 2.505 -1.7620 -0.1557 2.9637 28221TIP3 OH255561 2.391 1.984 14.113 -0.1144 0.0490 -0.0809 28221TIP3 H155562 2.423 2.044 14.046 0.9455 0.2697 0.6045 28221TIP3 H255563 2.341 1.918 14.064 -0.4856 0.9323 -0.9398 28222TIP3 OH255564 1.080 7.112 13.634 0.0873 1.3353 -0.0757 28222TIP3 H155565 1.085 7.186 13.573 2.2633 0.1034 -1.5374 28222TIP3 H255566 1.149 7.128 13.698 1.4423 0.0244 -1.1443 28223TIP3 OH255567 5.203 2.398 5.565 0.1628 0.4897 -0.0243 28223TIP3 H155568 5.198 2.306 5.591 -2.2950 -0.4730 -3.2178 28223TIP3 H255569 5.263 2.399 5.491 -0.5350 1.2611 -0.5947 28224TIP3 OH255570 11.340 4.592 1.337 0.3381 0.3405 -0.3099 28224TIP3 H155571 11.394 4.671 1.336 -0.9651 1.2988 0.9892 28224TIP3 H255572 11.300 4.590 1.250 0.9842 0.6573 -0.6247 28225TIP3 OH255573 1.079 6.162 3.464 0.4171 0.3942 -0.5853 28225TIP3 H155574 1.124 6.140 3.545 -0.4693 -1.5083 -0.5560 28225TIP3 H255575 0.986 6.149 3.483 -0.0486 2.4645 -1.1765 28226TIP3 OH255576 11.939 10.684 2.978 0.0698 -0.8764 -0.2960 28226TIP3 H155577 11.863 10.724 2.937 -0.4028 -0.9350 0.5029 28226TIP3 H255578 12.005 10.754 2.980 -0.5728 -0.2834 0.6278 28227TIP3 OH255579 1.822 0.102 12.485 -0.5220 -0.3081 0.1620 28227TIP3 H155580 1.865 0.018 12.470 -0.2362 -0.1524 0.0962 28227TIP3 H255581 1.731 0.088 12.460 0.0783 0.1569 -2.5499 28228TIP3 OH255582 6.294 9.632 12.165 0.1890 0.5935 0.0553 28228TIP3 H155583 6.376 9.627 12.115 0.5925 0.7501 0.6766 28228TIP3 H255584 6.234 9.680 12.108 1.5130 3.3978 0.7930 28229TIP3 OH255585 5.351 6.909 11.859 -0.2395 -0.0307 -0.0210 28229TIP3 H155586 5.378 6.994 11.825 -1.3480 0.3155 -0.0920 28229TIP3 H255587 5.405 6.846 11.811 2.0070 0.6869 1.4575 28230TIP3 OH255588 11.591 8.728 14.004 0.5319 -0.3622 -0.0606 28230TIP3 H155589 11.532 8.684 14.066 1.4642 0.8179 1.7376 28230TIP3 H255590 11.550 8.714 13.919 -1.0310 -1.6793 0.8414 28231TIP3 OH255591 11.516 2.817 12.408 -0.0978 -0.1166 -0.1079 28231TIP3 H155592 11.576 2.745 12.390 -0.4964 -0.3916 -0.3505 28231TIP3 H255593 11.448 2.809 12.341 -1.2381 -0.7287 1.0861 28232TIP3 OH255594 0.140 8.717 2.849 0.4871 -0.8179 0.7486 28232TIP3 H155595 0.129 8.673 2.933 -1.7468 -2.0793 -0.1077 28232TIP3 H255596 0.198 8.660 2.799 1.5998 -0.2016 1.2941 28233TIP3 OH255597 11.114 0.293 3.079 0.2625 -0.3928 0.3519 28233TIP3 H155598 11.099 0.285 3.173 -1.1356 0.5478 0.2505 28233TIP3 H255599 11.162 0.375 3.068 0.9219 -0.7863 0.2859 28234TIP3 OH255600 0.062 11.813 9.658 0.8947 0.0904 -0.4335 28234TIP3 H155601 0.059 11.781 9.748 2.2744 0.4876 -0.2252 28234TIP3 H255602 0.134 11.765 9.618 0.3269 -0.0340 -1.3149 28235TIP3 OH255603 1.738 12.008 4.466 -0.4382 0.3180 0.3285 28235TIP3 H155604 1.778 12.070 4.405 -2.1110 0.5444 -0.5752 28235TIP3 H255605 1.786 11.927 4.452 0.0841 0.7241 -0.3089 28236TIP3 OH255606 12.050 6.494 1.367 -0.0088 -0.1886 0.2981 28236TIP3 H155607 11.992 6.533 1.431 0.5764 -1.3044 1.5530 28236TIP3 H255608 0.013 6.525 1.390 -0.0458 1.4462 -1.5518 28237TIP3 OH255609 2.267 7.240 4.790 0.3300 0.1824 0.8370 28237TIP3 H155610 2.249 7.148 4.806 1.0190 0.0814 1.0979 28237TIP3 H255611 2.187 7.275 4.752 -0.1289 -0.3924 1.2684 28238TIP3 OH255612 1.955 3.084 1.442 0.2392 0.3111 -0.4317 28238TIP3 H155613 2.007 3.121 1.371 2.8271 -1.1354 0.6018 28238TIP3 H255614 2.018 3.043 1.500 -1.8576 0.6181 2.2714 28239TIP3 OH255615 1.505 8.910 14.060 0.1609 -0.3048 -0.4023 28239TIP3 H155616 1.561 8.979 14.023 0.3533 -1.4364 -2.3679 28239TIP3 H255617 1.420 8.952 14.070 0.1887 0.1717 -1.8831 28240TIP3 OH255618 1.989 9.654 3.731 0.2876 0.7742 0.3489 28240TIP3 H155619 2.007 9.741 3.696 2.4851 -0.0371 -0.7485 28240TIP3 H255620 1.931 9.614 3.667 0.4311 0.9444 0.1104 28241TIP3 OH255621 8.841 4.972 5.151 0.1199 0.1533 -0.8418 28241TIP3 H155622 8.886 4.913 5.091 0.1828 -1.0639 0.3550 28241TIP3 H255623 8.911 5.010 5.204 -0.0115 0.5128 -0.9273 28242TIP3 OH255624 2.225 8.622 5.734 -0.8344 0.4249 -0.0702 28242TIP3 H155625 2.195 8.552 5.792 1.7213 -0.0137 0.8475 28242TIP3 H255626 2.182 8.701 5.768 -1.4306 -0.2458 0.7738 28243TIP3 OH255627 9.326 10.388 15.366 0.5199 0.3573 -1.0209 28243TIP3 H155628 9.310 10.320 15.301 2.3753 -0.0801 -1.0588 28243TIP3 H255629 9.407 10.361 15.410 0.3644 1.6654 0.1368 28244TIP3 OH255630 10.604 7.176 0.954 0.6804 -0.0799 -0.0483 28244TIP3 H155631 10.689 7.212 0.928 0.8800 -0.1545 0.4869 28244TIP3 H255632 10.609 7.169 1.050 -0.6188 1.6730 0.2112 28245TIP3 OH255633 11.591 10.519 1.558 0.1451 -0.3715 -0.5353 28245TIP3 H155634 11.651 10.496 1.629 0.1766 2.2671 0.4211 28245TIP3 H255635 11.513 10.465 1.574 -0.0244 0.4412 1.8373 28246TIP3 OH255636 10.938 8.089 15.394 -0.3563 -0.0404 -0.2282 28246TIP3 H155637 10.844 8.072 15.387 -0.3505 -0.5031 0.7469 28246TIP3 H255638 10.948 8.134 0.017 0.5642 -2.1504 0.8463 28247TIP3 OH255639 11.758 0.101 10.223 -0.2517 -0.8030 -0.0218 28247TIP3 H155640 11.790 0.163 10.158 -1.6410 -2.4346 -2.4046 28247TIP3 H255641 11.704 0.154 10.282 -1.2129 0.3538 -1.8283 28248TIP3 OH255642 6.499 1.229 15.271 0.0497 -0.5625 0.1263 28248TIP3 H155643 6.428 1.290 15.289 1.4300 0.9769 0.6644 28248TIP3 H255644 6.573 1.262 15.323 1.3381 -1.7330 -0.8687 28249TIP3 OH255645 6.391 5.405 4.255 -0.0741 0.3128 0.0275 28249TIP3 H155646 6.452 5.362 4.315 -1.8860 0.1807 1.8801 28249TIP3 H255647 6.431 5.491 4.239 0.9370 -0.0170 0.6257 28250TIP3 OH255648 11.181 10.973 12.598 0.5956 -0.0990 1.0932 28250TIP3 H155649 11.112 11.039 12.592 -0.8540 -1.5978 0.4585 28250TIP3 H255650 11.261 11.023 12.612 -0.6478 1.6907 2.1932 28251TIP3 OH255651 9.801 7.027 0.703 -0.7851 -0.1535 -0.2871 28251TIP3 H155652 9.889 6.996 0.685 -1.1387 -1.7068 0.4600 28251TIP3 H255653 9.778 7.082 0.628 1.1135 1.0104 -0.0858 28252TIP3 OH255654 8.553 0.073 0.489 0.4996 0.2191 0.3123 28252TIP3 H155655 8.565 0.006 0.557 1.1760 -0.7734 -0.7573 28252TIP3 H255656 8.595 0.151 0.525 0.4275 -0.1539 1.2303 28253TIP3 OH255657 10.441 11.912 15.319 -0.1990 -0.0036 -0.0008 28253TIP3 H155658 10.509 11.932 15.255 0.4651 0.5369 0.8442 28253TIP3 H255659 10.366 11.965 15.292 0.8885 2.2090 1.0414 28254TIP3 OH255660 11.455 7.165 11.617 0.5062 0.1462 0.1714 28254TIP3 H155661 11.534 7.214 11.593 0.6631 -0.5055 -0.6676 28254TIP3 H255662 11.398 7.231 11.658 1.5353 0.5899 0.9389 28255TIP3 OH255663 10.900 5.759 4.820 0.2072 -0.0135 0.7126 28255TIP3 H155664 10.921 5.744 4.912 0.8154 -0.5846 0.4856 28255TIP3 H255665 10.806 5.779 4.820 0.6735 2.5669 1.7345 28256TIP3 OH255666 8.312 0.299 14.488 0.9111 -0.0284 0.4881 28256TIP3 H155667 8.289 0.210 14.461 3.9773 -0.9722 0.6880 28256TIP3 H255668 8.351 0.339 14.411 0.1491 0.9482 0.5878 28257TIP3 OH255669 0.137 7.632 11.660 0.4167 0.0804 -0.3039 28257TIP3 H155670 0.099 7.544 11.653 -0.7662 0.4979 0.4988 28257TIP3 H255671 0.133 7.652 11.754 3.7017 -0.2848 0.0122 28258TIP3 OH255672 5.099 7.000 10.765 0.1875 -0.0731 0.8792 28258TIP3 H155673 5.064 7.079 10.807 -1.7133 0.4167 -1.3904 28258TIP3 H255674 5.075 6.928 10.823 -2.5947 0.5309 0.5863 28259TIP3 OH255675 6.394 9.888 12.772 -0.9622 -0.7542 -0.5220 28259TIP3 H155676 6.324 9.833 12.737 -0.6710 -0.5227 -1.4910 28259TIP3 H255677 6.408 9.855 12.861 -3.8263 0.5828 0.5725 28260TIP3 OH255678 0.316 0.431 10.083 0.5441 -0.4767 0.4240 28260TIP3 H155679 0.268 0.350 10.066 1.6108 -0.9945 -0.2468 28260TIP3 H255680 0.329 0.469 9.996 -0.0430 0.4785 0.7457 28261TIP3 OH255681 11.226 6.991 1.914 0.1633 0.2633 -0.8089 28261TIP3 H155682 11.202 7.052 1.984 0.1989 0.5271 -1.0263 28261TIP3 H255683 11.175 6.912 1.934 1.9809 -0.5566 0.8893 28262TIP3 OH255684 2.321 5.904 4.627 0.3190 0.3080 -0.0094 28262TIP3 H155685 2.328 5.989 4.672 -0.7768 -0.0022 0.7998 28262TIP3 H255686 2.332 5.925 4.535 1.5899 1.1192 0.3028 28263TIP3 OH255687 10.391 4.337 15.163 0.2731 -0.8610 -0.0441 28263TIP3 H155688 10.480 4.357 15.136 0.4444 -2.6207 -0.9543 28263TIP3 H255689 10.347 4.307 15.083 -0.5462 -1.8772 0.7481 28264TIP3 OH255690 5.764 0.136 12.133 -0.2691 0.3405 -0.1713 28264TIP3 H155691 5.723 0.161 12.050 -2.2117 -0.9701 0.3197 28264TIP3 H255692 5.755 0.214 12.188 -0.7952 0.5592 -0.5509 28265TIP3 OH255693 8.451 3.803 12.276 0.3638 -0.3898 -0.1143 28265TIP3 H155694 8.529 3.778 12.227 -0.6326 -0.2526 -1.8575 28265TIP3 H255695 8.457 3.753 12.358 1.9191 -0.8869 -0.4988 28266TIP3 OH255696 3.771 2.503 0.811 0.0684 -0.0308 -0.5957 28266TIP3 H155697 3.862 2.488 0.784 0.1865 -0.6466 0.1291 28266TIP3 H255698 3.778 2.546 0.896 -0.3298 -0.2504 -0.4532 28267TIP3 OH255699 6.042 10.923 12.255 0.1103 0.0548 0.1157 28267TIP3 H155700 6.018 10.830 12.251 -0.4551 0.0734 2.1629 28267TIP3 H255701 6.122 10.925 12.308 -0.5881 0.8442 1.1580 28268TIP3 OH255702 10.767 1.324 12.209 0.1093 0.7176 0.2483 28268TIP3 H155703 10.714 1.249 12.183 -0.1978 0.2207 2.1734 28268TIP3 H255704 10.736 1.395 12.153 -0.4722 -0.2895 -0.7392 28269TIP3 OH255705 6.517 6.978 13.421 -0.4696 -0.7332 -0.1014 28269TIP3 H155706 6.454 7.009 13.356 0.2049 -1.2514 -1.0247 28269TIP3 H255707 6.570 6.914 13.374 2.0829 1.1341 0.0405 28270TIP3 OH255708 5.387 9.984 15.019 0.3704 -0.2197 0.0544 28270TIP3 H155709 5.336 9.903 15.031 1.5144 -0.9310 0.2489 28270TIP3 H255710 5.342 10.030 14.949 -2.9772 1.1430 2.7922 28271TIP3 OH255711 4.419 8.733 14.066 0.2167 -0.6020 0.8171 28271TIP3 H155712 4.455 8.712 14.152 0.3474 -1.6309 0.5270 28271TIP3 H255713 4.338 8.682 14.061 -0.7516 0.8253 1.0177 28272TIP3 OH255714 5.799 12.032 2.864 -0.3017 0.1880 0.2201 28272TIP3 H155715 5.805 12.038 2.959 -1.0011 -2.9839 0.5794 28272TIP3 H255716 5.706 12.033 2.845 -0.1941 0.1383 -0.3465 28273TIP3 OH255717 3.108 8.710 14.278 -0.3307 -0.1630 0.0255 28273TIP3 H155718 3.111 8.805 14.283 -2.2527 -0.0128 -0.7337 28273TIP3 H255719 3.096 8.681 14.369 -0.5257 0.3821 0.1765 28274TIP3 OH255720 8.789 10.592 13.292 0.3594 0.5307 -0.4512 28274TIP3 H155721 8.760 10.605 13.202 0.9808 -0.9984 -0.8892 28274TIP3 H255722 8.883 10.576 13.286 0.8093 2.3138 0.6782 28275TIP3 OH255723 0.465 4.016 3.518 -0.5014 0.2241 -0.1657 28275TIP3 H155724 0.484 3.923 3.522 -1.9924 -0.1280 -0.6450 28275TIP3 H255725 0.373 4.023 3.542 -0.2391 1.6485 0.4980 28276TIP3 OH255726 3.035 8.267 11.063 -0.2829 0.2124 -0.6848 28276TIP3 H155727 3.027 8.180 11.023 0.6615 0.8762 -2.4343 28276TIP3 H255728 2.985 8.325 11.006 -0.5073 0.9153 0.1954 28277TIP3 OH255729 1.688 9.486 3.427 -0.1894 -0.4525 0.4550 28277TIP3 H155730 1.677 9.507 3.334 -0.5582 -0.4919 0.4858 28277TIP3 H255731 1.637 9.553 3.473 -0.6355 -0.8699 0.5913 28278TIP3 OH255732 6.109 0.632 10.527 -0.0127 0.2075 0.1014 28278TIP3 H155733 6.034 0.681 10.560 -1.7331 -0.5063 -2.4571 28278TIP3 H255734 6.088 0.541 10.547 -0.6277 -0.1410 -1.9256 28279TIP3 OH255735 1.180 7.542 1.213 0.9389 -0.0282 0.1156 28279TIP3 H155736 1.199 7.636 1.214 -0.3887 0.3458 -2.0146 28279TIP3 H255737 1.259 7.500 1.246 2.0440 1.7764 -0.1260 28280TIP3 OH255738 1.826 7.684 12.412 0.2011 0.0868 0.2961 28280TIP3 H155739 1.763 7.615 12.431 0.9115 -0.3493 1.1462 28280TIP3 H255740 1.774 7.754 12.372 -0.7983 -0.2950 0.8886 28281TIP3 OH255741 4.946 11.996 2.155 -0.2883 -0.6963 0.2776 28281TIP3 H155742 4.856 12.000 2.188 -0.5312 -0.7832 -0.3555 28281TIP3 H255743 4.962 11.903 2.141 -1.2790 -0.5142 -2.7045 28282TIP3 OH255744 0.470 8.215 10.484 0.4343 -0.3929 0.0994 28282TIP3 H155745 0.491 8.142 10.426 0.8129 -0.4281 0.2840 28282TIP3 H255746 0.526 8.203 10.560 2.8324 1.7987 -1.1719 28283TIP3 OH255747 4.437 10.589 3.243 0.2155 -0.0619 -0.0498 28283TIP3 H155748 4.422 10.666 3.296 -0.5470 -0.0442 -0.2910 28283TIP3 H255749 4.471 10.623 3.160 -1.7459 0.1649 -0.8068 28284TIP3 OH255750 7.530 9.175 13.198 -0.4913 -0.2321 0.6532 28284TIP3 H155751 7.582 9.253 13.215 1.7121 -1.6852 1.0485 28284TIP3 H255752 7.462 9.204 13.138 0.6712 1.8466 0.2377 28285TIP3 OH255753 5.840 8.320 11.743 -0.2369 -0.3799 -0.5446 28285TIP3 H155754 5.911 8.384 11.747 -0.0839 -0.5115 -1.1046 28285TIP3 H255755 5.873 8.250 11.687 -0.8008 -0.4574 -0.7915 28286TIP3 OH255756 3.917 2.154 3.737 -0.0539 0.8994 0.6509 28286TIP3 H155757 3.990 2.190 3.788 1.2472 0.8800 -1.1165 28286TIP3 H255758 3.945 2.162 3.646 -2.3444 1.0281 -0.1069 28287TIP3 OH255759 11.593 7.336 0.113 -0.0823 -0.1326 -0.7367 28287TIP3 H155760 11.603 7.249 0.152 -1.0279 0.8680 1.9137 28287TIP3 H255761 11.633 7.396 0.175 0.6461 1.3779 -2.5671 28288TIP3 OH255762 8.633 4.721 15.007 0.9053 0.6669 0.4379 28288TIP3 H155763 8.556 4.773 15.028 0.1759 0.0711 -0.7087 28288TIP3 H255764 8.694 4.783 14.967 1.2907 1.2661 1.8941 28289TIP3 OH255765 6.644 7.914 14.691 0.1601 -0.1980 0.0363 28289TIP3 H155766 6.599 7.952 14.616 1.4411 1.4928 0.0706 28289TIP3 H255767 6.730 7.956 14.691 0.3699 -0.5346 2.1799 28290TIP3 OH255768 0.311 2.871 9.580 -0.2794 0.1823 0.0025 28290TIP3 H155769 0.340 2.960 9.596 -0.2225 0.3155 -0.8014 28290TIP3 H255770 0.378 2.834 9.522 -0.7979 -0.0636 -0.4522 28291TIP3 OH255771 6.732 0.979 5.357 0.0081 0.5508 -0.3484 28291TIP3 H155772 6.641 0.985 5.386 0.1805 2.2599 -0.0815 28291TIP3 H255773 6.764 1.069 5.357 1.7239 -0.0128 -0.4173 28292TIP3 OH255774 1.838 0.101 5.005 -0.3462 0.3438 -0.5506 28292TIP3 H155775 1.794 0.177 4.966 -0.8541 0.0122 -0.6329 28292TIP3 H255776 1.877 0.055 4.931 -0.0412 0.5252 -0.5007 28293TIP3 OH255777 9.111 3.501 1.956 0.4140 0.4365 -0.0255 28293TIP3 H155778 9.150 3.535 1.875 0.1691 1.3662 0.2328 28293TIP3 H255779 9.109 3.577 2.015 0.7764 -0.2796 0.9280 28294TIP3 OH255780 4.508 0.430 10.945 -0.2132 -0.0437 -0.0922 28294TIP3 H155781 4.592 0.473 10.929 -0.4720 0.1462 -1.0479 28294TIP3 H255782 4.486 0.453 11.035 0.9998 -0.5313 0.3465 28295TIP3 OH255783 7.146 0.738 2.749 0.5310 0.1556 0.5245 28295TIP3 H155784 7.101 0.772 2.672 1.6032 0.3137 -0.0631 28295TIP3 H255785 7.210 0.806 2.772 0.6174 -0.1415 1.1963 28296TIP3 OH255786 0.837 7.136 10.272 0.4389 0.0454 -0.0029 28296TIP3 H155787 0.819 7.049 10.236 1.0801 0.4756 -1.4389 28296TIP3 H255788 0.830 7.195 10.196 1.1333 1.0909 0.7274 28297TIP3 OH255789 10.365 5.423 3.511 -0.1812 -0.4723 0.2365 28297TIP3 H155790 10.358 5.487 3.440 1.4834 -2.6983 -2.1264 28297TIP3 H255791 10.277 5.384 3.517 -0.5346 0.2616 -0.0890 28298TIP3 OH255792 7.709 11.528 11.285 -0.0144 -0.2787 -0.7554 28298TIP3 H155793 7.766 11.511 11.211 -1.4090 -1.6704 -1.5699 28298TIP3 H255794 7.662 11.446 11.299 0.6645 -0.2780 2.1289 28299TIP3 OH255795 8.683 2.402 13.598 -0.0253 0.7485 0.2579 28299TIP3 H155796 8.661 2.462 13.526 -0.4916 1.5035 0.9983 28299TIP3 H255797 8.739 2.454 13.656 0.7452 -0.0049 0.2006 28300TIP3 OH255798 1.513 7.996 11.906 0.1915 -0.3620 -0.2569 28300TIP3 H155799 1.461 7.935 11.957 -1.4797 2.3123 1.4642 28300TIP3 H255800 1.479 7.989 11.817 -0.9129 -0.9260 0.1964 28301TIP3 OH255801 4.373 11.517 9.286 0.7440 -0.0237 0.1693 28301TIP3 H155802 4.375 11.461 9.364 0.8513 -1.2416 -0.6679 28301TIP3 H255803 4.433 11.589 9.306 1.0203 -0.4879 1.0858 28302TIP3 OH255804 3.542 6.181 9.451 0.2115 -0.1759 0.1757 28302TIP3 H155805 3.458 6.137 9.438 0.9255 -1.1890 -1.3002 28302TIP3 H255806 3.543 6.251 9.386 0.0471 0.5678 0.9627 28303TIP3 OH255807 0.989 10.967 0.542 -0.7209 0.5436 -0.3954 28303TIP3 H155808 0.931 10.900 0.577 -1.0470 1.2019 0.3789 28303TIP3 H255809 1.008 11.023 0.617 0.5734 0.5917 -0.7346 28304TIP3 OH255810 4.159 3.177 0.483 0.6180 0.1890 0.2707 28304TIP3 H155811 4.179 3.089 0.452 -3.5411 -2.1173 3.1546 28304TIP3 H255812 4.112 3.218 0.411 2.7827 0.2983 -1.1825 28305TIP3 OH255813 0.759 9.342 15.451 0.4015 0.4613 -0.2653 28305TIP3 H155814 0.775 9.248 15.440 0.7241 0.5517 -0.5527 28305TIP3 H255815 0.844 9.378 0.014 0.6431 0.9398 -1.7797 28306TIP3 OH255816 0.858 3.195 3.544 -0.7459 -0.0644 0.9041 28306TIP3 H155817 0.948 3.189 3.515 -0.9026 -0.0857 0.4123 28306TIP3 H255818 0.824 3.274 3.501 -0.4634 0.9586 2.4711 28307TIP3 OH255819 3.342 4.087 2.759 0.6142 0.4492 -0.0258 28307TIP3 H155820 3.300 4.126 2.682 1.1056 -0.5882 -0.8366 28307TIP3 H255821 3.284 4.015 2.783 0.3938 0.8520 0.6762 28308TIP3 OH255822 12.121 4.541 12.276 0.3940 -0.5982 0.2021 28308TIP3 H155823 12.105 4.446 12.277 3.6230 -1.2646 -1.1142 28308TIP3 H255824 12.111 4.568 12.367 0.9447 -2.5252 0.8742 28309TIP3 OH255825 7.859 2.822 2.077 0.1443 -0.9878 -0.5869 28309TIP3 H155826 7.905 2.895 2.119 0.4009 -1.1293 -0.6165 28309TIP3 H255827 7.771 2.824 2.113 -0.0766 -0.1961 -1.1391 28310TIP3 OH255828 11.779 5.594 5.013 -0.2317 -0.1418 -0.5597 28310TIP3 H155829 11.825 5.524 4.967 -1.1289 0.6683 -2.8353 28310TIP3 H255830 11.835 5.671 5.001 -0.0827 -0.0834 0.4469 28311TIP3 OH255831 10.552 7.947 10.405 0.2308 0.2518 -0.3791 28311TIP3 H155832 10.505 7.951 10.322 0.6010 1.5843 -0.5464 28311TIP3 H255833 10.531 8.030 10.448 2.6712 1.0789 -0.6374 28312TIP3 OH255834 12.088 11.112 2.559 0.8323 0.2524 -0.0865 28312TIP3 H155835 12.088 11.042 2.624 2.5825 0.4925 0.2123 28312TIP3 H255836 12.004 11.102 2.514 -0.0257 -0.4997 1.5670 28313TIP3 OH255837 9.697 3.944 0.047 0.0514 -0.0007 0.1185 28313TIP3 H155838 9.650 4.026 0.033 -0.7912 -0.5341 -0.2567 28313TIP3 H255839 9.769 3.946 15.444 -0.0877 0.3464 -0.0281 28314TIP3 OH255840 6.351 2.048 11.764 0.2595 0.3584 0.7211 28314TIP3 H155841 6.311 2.008 11.686 -0.0352 -0.1202 1.1129 28314TIP3 H255842 6.433 2.085 11.732 -1.9451 4.5058 -0.9312 28315TIP3 OH255843 10.476 8.203 5.875 0.3760 0.3050 -0.0832 28315TIP3 H155844 10.449 8.243 5.793 0.4813 -0.0581 -0.2999 28315TIP3 H255845 10.450 8.265 5.942 -1.5510 -0.2883 -0.2173 28316TIP3 OH255846 10.564 0.593 4.892 -0.1238 0.1821 -0.1001 28316TIP3 H155847 10.491 0.654 4.904 0.5519 0.6668 1.9125 28316TIP3 H255848 10.573 0.550 4.977 0.6946 -1.3128 -0.9007 28317TIP3 OH255849 11.743 3.115 3.653 -1.0690 -0.0029 -0.3700 28317TIP3 H155850 11.678 3.156 3.711 -1.2298 -3.5497 2.2451 28317TIP3 H255851 11.696 3.042 3.613 0.8736 -1.7912 0.4701 28318TIP3 OH255852 11.994 5.552 2.872 -0.3773 -0.1977 0.1972 28318TIP3 H155853 11.930 5.570 2.941 -0.4680 3.5069 -0.5970 28318TIP3 H255854 12.079 5.568 2.912 -0.2612 -0.4606 0.0616 28319TIP3 OH255855 4.359 7.520 2.481 0.0971 0.4927 -0.1245 28319TIP3 H155856 4.296 7.474 2.537 -0.2409 0.8682 -0.1858 28319TIP3 H255857 4.320 7.607 2.469 0.2846 0.4901 -0.7510 28320TIP3 OH255858 4.204 9.558 12.417 -0.1126 0.1633 0.1822 28320TIP3 H155859 4.146 9.499 12.466 0.8156 -0.5843 0.4055 28320TIP3 H255860 4.274 9.501 12.385 1.0963 1.2356 0.8376 28321TIP3 OH255861 5.068 11.454 13.281 -0.2445 0.0985 0.1138 28321TIP3 H155862 5.032 11.392 13.217 0.3099 -1.3297 1.1156 28321TIP3 H255863 5.158 11.426 13.293 -0.0810 0.8919 0.8680 28322TIP3 OH255864 11.899 8.458 3.582 0.0552 -0.0800 0.5162 28322TIP3 H155865 11.981 8.408 3.583 0.7347 0.9826 -0.0529 28322TIP3 H255866 11.872 8.457 3.490 -0.5018 -0.3101 0.6798 28323TIP3 OH255867 7.377 9.073 1.404 -0.8051 0.1252 0.7398 28323TIP3 H155868 7.465 9.044 1.378 -0.7993 -0.2813 1.1985 28323TIP3 H255869 7.320 9.002 1.375 -1.0645 0.6493 -0.0840 28324TIP3 OH255870 1.187 10.717 13.126 -0.0014 0.1889 -0.0184 28324TIP3 H155871 1.156 10.637 13.082 1.9116 0.5156 -2.1729 28324TIP3 H255872 1.147 10.789 13.077 -0.7331 0.5969 1.1386 28325TIP3 OH255873 1.073 7.801 11.041 -0.0133 0.5874 0.6345 28325TIP3 H155874 1.144 7.786 10.978 -2.7874 1.3223 -2.9452 28325TIP3 H255875 1.040 7.713 11.061 0.2600 0.4108 0.3175 28326TIP3 OH255876 4.272 1.476 4.829 0.3786 -0.1228 -0.3425 28326TIP3 H155877 4.304 1.388 4.851 -1.9562 -0.8861 0.3918 28326TIP3 H255878 4.298 1.531 4.903 -1.2432 -1.0790 1.0238 28327TIP3 OH255879 10.083 0.629 9.745 0.0088 -0.0725 -0.3507 28327TIP3 H155880 10.080 0.651 9.652 -2.1947 -2.7656 -1.0609 28327TIP3 H255881 10.015 0.683 9.785 0.6781 0.7880 -0.3497 28328TIP3 OH255882 6.126 9.800 9.434 0.3750 -0.4642 -0.2516 28328TIP3 H155883 6.034 9.824 9.424 0.5728 0.4479 0.0434 28328TIP3 H255884 6.170 9.881 9.459 1.1051 -1.0860 0.5823 28329TIP3 OH255885 7.202 9.283 3.690 -0.0815 0.0703 0.3367 28329TIP3 H155886 7.155 9.242 3.763 -0.9647 -0.9308 -0.7571 28329TIP3 H255887 7.274 9.222 3.671 -0.7188 -0.4278 -0.5523 28330TIP3 OH255888 11.025 0.716 13.037 -0.1294 0.3992 0.5172 28330TIP3 H155889 11.029 0.762 13.120 1.0967 -0.2866 0.8645 28330TIP3 H255890 10.971 0.638 13.055 -1.7174 1.3367 0.0742 28331TIP3 OH255891 9.677 1.582 1.656 -0.2306 -0.4854 -0.0369 28331TIP3 H155892 9.592 1.622 1.671 -1.0089 -1.6989 -0.9612 28331TIP3 H255893 9.728 1.649 1.611 0.2749 1.2105 2.7958 28332TIP3 OH255894 11.060 3.001 13.627 0.0944 -0.5008 0.2980 28332TIP3 H155895 11.096 3.077 13.672 0.5174 -0.5401 0.0300 28332TIP3 H255896 10.965 3.005 13.644 -0.0757 0.8001 -0.7822 28333TIP3 OH255897 8.508 9.029 4.820 0.3152 0.2318 -0.1695 28333TIP3 H155898 8.439 9.020 4.886 1.6295 2.0803 1.5811 28333TIP3 H255899 8.492 9.115 4.781 0.9253 0.1361 -0.6365 28334TIP3 OH255900 3.317 7.936 6.219 0.5261 0.1971 -0.1802 28334TIP3 H155901 3.237 7.989 6.228 0.6083 0.3835 -0.5429 28334TIP3 H255902 3.388 7.998 6.234 0.6117 0.1063 -0.2149 28335TIP3 OH255903 11.338 2.603 5.280 -0.2960 -0.0522 0.1233 28335TIP3 H155904 11.391 2.680 5.255 -0.6132 0.3752 0.7441 28335TIP3 H255905 11.248 2.632 5.267 -0.4383 -0.0848 1.0151 28336TIP3 OH255906 2.138 8.975 10.862 0.0830 0.3598 0.2602 28336TIP3 H155907 2.058 8.944 10.819 0.3217 2.0258 -1.5445 28336TIP3 H255908 2.119 8.972 10.955 -2.2840 1.2191 -0.1520 28337TIP3 OH255909 10.051 3.227 0.049 0.0683 0.9884 -0.2317 28337TIP3 H155910 10.140 3.239 0.080 -0.2459 2.4275 0.1648 28337TIP3 H255911 9.999 3.217 0.129 0.1757 -2.7641 -0.4493 28338TIP3 OH255912 10.006 4.513 12.944 -0.6857 0.7506 0.2626 28338TIP3 H155913 10.041 4.527 13.032 0.9412 0.6009 -0.3259 28338TIP3 H255914 9.919 4.475 12.959 1.0627 -3.1759 1.8672 28339TIP3 OH255915 0.057 6.642 3.630 -0.3735 0.3372 0.8050 28339TIP3 H155916 0.104 6.665 3.710 1.2915 0.7268 -0.2542 28339TIP3 H255917 0.019 6.556 3.649 4.0774 -1.9857 0.4480 28340TIP3 OH255918 10.337 2.259 0.361 -0.1091 -0.1470 0.3261 28340TIP3 H155919 10.343 2.346 0.321 -1.7144 -0.2878 -0.2984 28340TIP3 H255920 10.424 2.244 0.399 0.7662 0.9603 -1.1148 28341TIP3 OH255921 2.595 10.879 14.975 0.3720 0.3891 0.1219 28341TIP3 H155922 2.556 10.942 14.915 -0.6953 2.4990 2.8297 28341TIP3 H255923 2.686 10.908 14.985 0.0982 1.0543 0.7549 28342TIP3 OH255924 10.138 2.059 3.268 0.2649 0.0440 -0.1266 28342TIP3 H155925 10.169 2.039 3.180 1.4388 -0.9513 0.4881 28342TIP3 H255926 10.082 1.985 3.292 0.2840 0.1098 0.1302 28343TIP3 OH255927 1.834 1.825 12.694 -0.0576 -0.2572 0.4115 28343TIP3 H155928 1.752 1.800 12.652 -0.4197 0.5063 0.6401 28343TIP3 H255929 1.882 1.873 12.626 -1.6592 3.1150 1.4292 28344TIP3 OH255930 2.458 6.889 0.972 0.0853 -0.9578 0.1345 28344TIP3 H155931 2.392 6.929 0.917 -0.1773 1.6043 2.1460 28344TIP3 H255932 2.442 6.795 0.964 -1.5515 -0.5637 -2.0781 28345TIP3 OH255933 8.303 4.229 11.223 -0.1445 0.1943 0.6062 28345TIP3 H155934 8.354 4.155 11.189 -1.2622 0.1283 -1.0057 28345TIP3 H255935 8.335 4.304 11.173 -1.8792 0.0762 -0.7816 28346TIP3 OH255936 1.134 9.978 0.908 0.1050 0.2065 -0.0123 28346TIP3 H155937 1.132 9.894 0.953 0.8890 -1.1945 -2.4269 28346TIP3 H255938 1.056 9.977 0.852 0.8002 0.5210 -1.0042 28347TIP3 OH255939 1.327 2.898 15.241 0.3049 0.1911 0.1110 28347TIP3 H155940 1.285 2.820 15.277 -0.5669 0.9226 0.6799 28347TIP3 H255941 1.335 2.959 15.314 0.3599 0.9135 -0.4789 28348TIP3 OH255942 8.189 7.695 9.847 0.7796 -0.2893 0.2380 28348TIP3 H155943 8.205 7.608 9.884 3.5139 -0.2488 -0.6885 28348TIP3 H255944 8.106 7.685 9.800 0.8169 -2.2795 0.4935 28349TIP3 OH255945 8.914 11.385 15.157 -0.1653 -0.2252 -0.0560 28349TIP3 H155946 8.939 11.388 15.249 -1.2418 0.9346 0.2243 28349TIP3 H255947 8.856 11.309 15.150 -0.3053 -0.1481 0.2800 28350TIP3 OH255948 8.159 7.511 14.778 -0.9224 -0.4308 0.1547 28350TIP3 H155949 8.216 7.439 14.805 -0.8989 -0.3637 0.2870 28350TIP3 H255950 8.215 7.588 14.778 -0.8009 -0.5160 -0.5943 28351TIP3 OH255951 11.347 9.879 2.733 -0.4918 0.1231 0.3980 28351TIP3 H155952 11.305 9.943 2.791 0.1963 -0.5405 1.6807 28351TIP3 H255953 11.313 9.795 2.762 -1.8280 -0.1049 -1.6536 28352TIP3 OH255954 11.840 1.761 15.312 0.0810 0.0641 0.3175 28352TIP3 H155955 11.845 1.694 15.244 -1.0713 1.0969 -0.8400 28352TIP3 H255956 11.807 1.838 15.267 3.7486 2.2745 1.0136 28353TIP3 OH255957 8.550 8.007 1.728 -0.5056 -0.0031 0.2559 28353TIP3 H155958 8.544 8.085 1.783 0.0856 -1.2852 2.2581 28353TIP3 H255959 8.644 7.996 1.711 -0.5072 -0.6656 0.6199 28354TIP3 OH255960 3.134 9.185 2.654 -0.1035 0.3464 0.0259 28354TIP3 H155961 3.067 9.212 2.717 0.2489 -0.9680 1.0164 28354TIP3 H255962 3.139 9.090 2.664 -0.5006 0.0028 -2.5099 28355TIP3 OH255963 2.225 8.213 14.746 -0.1716 -0.2247 -0.0211 28355TIP3 H155964 2.217 8.301 14.710 -1.0943 0.1721 1.0729 28355TIP3 H255965 2.311 8.182 14.718 -1.2540 -0.4440 -3.5450 28356TIP3 OH255966 9.544 4.501 15.245 0.0982 -0.5621 -0.5260 28356TIP3 H155967 9.505 4.438 15.305 -0.4675 0.3415 0.0737 28356TIP3 H255968 9.550 4.454 15.162 -2.0431 -0.8207 -0.5825 28357TIP3 OH255969 1.809 2.139 3.311 -0.1256 -0.2824 -0.0347 28357TIP3 H155970 1.813 2.175 3.223 1.5729 -0.2989 0.0190 28357TIP3 H255971 1.738 2.188 3.354 -1.0768 -0.3897 -1.4238 28358TIP3 OH255972 10.723 7.992 9.714 -0.0930 0.1284 -0.2244 28358TIP3 H155973 10.781 8.060 9.748 -1.7575 0.7740 1.5011 28358TIP3 H255974 10.700 8.022 9.626 -0.5013 1.6382 0.3620 28359TIP3 OH255975 10.128 3.208 2.630 -0.1747 -0.1943 0.0513 28359TIP3 H155976 10.064 3.194 2.700 -0.6752 -0.1273 -0.3866 28359TIP3 H255977 10.205 3.158 2.658 -0.4962 -0.4647 0.4709 28360TIP3 OH255978 5.228 1.474 0.988 -0.5042 -0.2726 -0.1915 28360TIP3 H155979 5.236 1.541 1.055 0.3988 1.3219 -1.8080 28360TIP3 H255980 5.297 1.411 1.009 0.4459 0.7457 -0.1765 28361TIP3 OH255981 7.792 2.083 2.244 -0.7190 -0.4288 -0.2222 28361TIP3 H155982 7.764 2.047 2.328 -0.7881 0.1874 0.0244 28361TIP3 H255983 7.846 2.014 2.205 -1.3355 -1.0308 -0.0325 28362TIP3 OH255984 2.385 2.474 13.059 0.2070 -0.2072 0.4444 28362TIP3 H155985 2.297 2.439 13.074 -0.3539 1.0233 0.1386 28362TIP3 H255986 2.380 2.514 12.972 1.1925 -0.4784 0.2528 28363TIP3 OH255987 5.059 1.068 12.837 0.2478 0.5223 -0.2206 28363TIP3 H155988 5.087 1.152 12.873 -0.3067 0.7817 -0.3897 28363TIP3 H255989 4.964 1.076 12.829 -0.0628 -0.7999 1.5719 28364TIP3 OH255990 5.698 0.234 14.168 0.4453 -0.7053 -0.4653 28364TIP3 H155991 5.730 0.153 14.127 -0.0051 -0.7681 -0.6969 28364TIP3 H255992 5.768 0.260 14.227 0.2679 -1.6935 0.2007 28365TIP3 OH255993 5.946 5.872 13.543 0.5360 0.6100 -0.1679 28365TIP3 H155994 5.898 5.940 13.590 -1.9820 -0.8437 -0.5112 28365TIP3 H255995 5.996 5.827 13.610 -0.1367 0.8941 0.5360 28366TIP3 OH255996 1.504 2.430 12.313 -0.2829 0.4189 0.2668 28366TIP3 H155997 1.595 2.450 12.333 -0.5390 0.2460 1.7685 28366TIP3 H255998 1.487 2.475 12.230 1.0835 0.6577 0.0847 28367TIP3 OH255999 4.695 0.529 15.295 0.4995 0.0546 0.1236 28367TIP3 H156000 4.679 0.623 15.289 -0.9475 -0.1274 0.6945 28367TIP3 H256001 4.622 0.495 15.347 -0.1042 -1.6709 -1.7156 28368TIP3 OH256002 9.241 3.904 9.392 -0.0194 0.0373 0.1309 28368TIP3 H156003 9.223 3.819 9.350 -0.4376 0.0130 0.3504 28368TIP3 H256004 9.293 3.952 9.328 -0.3236 -0.1473 -0.2631 28369TIP3 OH256005 7.343 9.799 2.006 0.4198 0.2187 -0.6634 28369TIP3 H156006 7.391 9.742 1.945 -1.1665 -0.2807 -1.4994 28369TIP3 H256007 7.262 9.821 1.960 -0.7970 -0.0892 1.1963 28370TIP3 OH256008 5.415 6.174 15.104 0.0295 0.9567 -0.0434 28370TIP3 H156009 5.408 6.190 15.198 -1.0555 1.2607 -0.1646 28370TIP3 H256010 5.422 6.079 15.095 3.2767 1.0231 0.4969 28371TIP3 OH256011 3.945 11.924 3.540 0.1559 0.1215 0.0241 28371TIP3 H156012 4.010 11.860 3.572 1.0965 0.3198 -1.3949 28371TIP3 H256013 3.991 12.008 3.544 -0.6010 0.5146 0.5738 28372TIP3 OH256014 6.866 8.392 11.735 0.7761 -0.1478 -0.0060 28372TIP3 H156015 6.779 8.372 11.769 1.1793 -0.3334 0.9570 28372TIP3 H256016 6.896 8.310 11.695 2.5559 -1.8252 4.2011 28373TIP3 OH256017 10.338 4.847 0.947 -0.3023 0.8790 -0.1803 28373TIP3 H156018 10.377 4.772 0.901 -1.1117 1.0401 -1.1789 28373TIP3 H256019 10.375 4.843 1.035 0.0810 -0.3834 -0.3704 28374TIP3 OH256020 8.656 7.295 13.537 -0.7852 -0.3654 0.2812 28374TIP3 H156021 8.598 7.334 13.603 -3.4332 0.1050 -2.1439 28374TIP3 H256022 8.603 7.229 13.494 0.0587 0.8045 -2.7957 28375TIP3 OH256023 12.055 7.270 11.597 -0.2293 -0.0764 0.3408 28375TIP3 H156024 0.021 7.257 11.566 -0.3639 1.4238 -0.7685 28375TIP3 H256025 12.055 7.357 11.636 -1.0433 -0.3544 1.0104 28376TIP3 OH256026 7.249 10.388 14.973 0.2231 0.2723 -0.2076 28376TIP3 H156027 7.159 10.367 14.948 0.9528 -0.9025 -2.0920 28376TIP3 H256028 7.253 10.483 14.973 -1.3773 0.4152 1.4967 28377TIP3 OH256029 1.734 0.362 3.027 -0.0474 1.0667 -0.4105 28377TIP3 H156030 1.746 0.286 2.971 -0.7773 0.5914 0.0689 28377TIP3 H256031 1.644 0.389 3.013 -1.2709 -0.8736 2.6683 28378TIP3 OH256032 9.500 6.964 15.317 -0.2300 -0.5077 -0.2987 28378TIP3 H156033 9.432 6.987 15.254 0.4719 0.6104 -0.6704 28378TIP3 H256034 9.486 6.870 15.334 -1.0324 -0.5987 -1.3537 28379TIP3 OH256035 11.970 0.956 10.883 0.1822 0.2099 0.2784 28379TIP3 H156036 11.916 0.963 10.805 3.0407 -2.2718 -2.1809 28379TIP3 H256037 12.018 1.038 10.887 1.9031 -0.5776 -2.2454 28380TIP3 OH256038 10.949 5.187 2.672 0.0968 0.1793 -0.3104 28380TIP3 H156039 10.884 5.190 2.602 -0.3550 -0.5091 0.0728 28380TIP3 H256040 10.902 5.155 2.749 -0.4800 4.7061 1.5250 28381TIP3 OH256041 6.420 2.491 2.218 -0.9169 -0.2955 -0.1249 28381TIP3 H156042 6.397 2.438 2.142 -0.0560 -0.3636 -0.3449 28381TIP3 H256043 6.338 2.500 2.266 -1.3156 -0.8695 -0.6776 28382TIP3 OH256044 6.700 9.692 11.551 0.2820 0.2266 -0.1213 28382TIP3 H156045 6.787 9.732 11.547 -0.0623 0.9982 -0.1184 28382TIP3 H256046 6.702 9.623 11.484 2.2333 -2.6076 2.5594 28383TIP3 OH256047 9.678 3.488 14.500 -0.3984 -0.0369 0.0755 28383TIP3 H156048 9.759 3.480 14.551 -0.8492 -1.7198 0.5802 28383TIP3 H256049 9.618 3.533 14.560 -0.0241 0.7454 -0.1130 28384TIP3 OH256050 0.499 11.420 4.907 -0.2326 -0.4375 0.0518 28384TIP3 H156051 0.473 11.427 4.815 0.1950 0.9398 0.0080 28384TIP3 H256052 0.460 11.338 4.937 -1.5201 -0.2448 -0.9916 28385TIP3 OH256053 4.437 8.300 6.030 -0.0936 0.1063 0.1236 28385TIP3 H156054 4.508 8.362 6.016 1.3866 -1.1614 1.5448 28385TIP3 H256055 4.432 8.251 5.948 -0.6175 1.4162 -0.6544 28386TIP3 OH256056 0.494 9.504 11.442 0.4134 0.1102 0.1426 28386TIP3 H156057 0.543 9.576 11.483 -0.5629 0.7616 0.2026 28386TIP3 H256058 0.403 9.535 11.442 0.0193 -1.0344 -0.0537 28387TIP3 OH256059 11.547 1.626 15.118 0.1142 0.2520 -0.0137 28387TIP3 H156060 11.605 1.668 15.055 -0.5117 -0.3378 -1.0037 28387TIP3 H256061 11.543 1.688 15.191 -0.7312 1.9300 -1.4018 28388TIP3 OH256062 4.288 1.050 11.815 0.4511 -0.0668 0.5704 28388TIP3 H156063 4.306 1.050 11.909 0.0856 -0.4288 0.6401 28388TIP3 H256064 4.374 1.054 11.774 0.5793 2.4819 0.9256 28389TIP3 OH256065 5.230 9.760 15.071 0.0695 0.6504 -0.0362 28389TIP3 H156066 5.149 9.808 15.087 -0.5932 -0.3699 -0.2751 28389TIP3 H256067 5.232 9.692 15.138 0.7746 0.7168 0.0202 28390TIP3 OH256068 4.216 0.653 2.771 -0.0276 0.1720 -0.6515 28390TIP3 H156069 4.124 0.680 2.762 0.2666 2.0118 0.9357 28390TIP3 H256070 4.212 0.562 2.800 -1.5465 0.9440 1.9652 28391TIP3 OH256071 1.039 10.523 10.974 0.0226 -0.1204 1.0538 28391TIP3 H156072 1.023 10.433 11.002 -0.1307 -0.2408 0.5923 28391TIP3 H256073 0.970 10.540 10.909 1.8645 -0.7324 -1.1808 28392TIP3 OH256074 2.734 7.693 6.023 -0.1441 0.1856 -0.0721 28392TIP3 H156075 2.682 7.758 5.977 -0.5674 -1.4112 -2.0233 28392TIP3 H256076 2.678 7.661 6.093 -0.7969 0.3457 -0.5191 28393TIP3 OH256077 5.565 4.455 3.924 -0.3259 -0.0350 -0.0989 28393TIP3 H156078 5.598 4.463 3.835 -0.3897 0.9064 -0.0432 28393TIP3 H256079 5.474 4.429 3.914 -0.4455 0.4642 -0.3177 28394TIP3 OH256080 8.314 1.256 15.458 0.0121 0.7653 0.2721 28394TIP3 H156081 8.234 1.212 15.429 -0.6887 0.9315 1.8672 28394TIP3 H256082 8.383 1.222 15.400 -1.0508 -0.0711 -0.5236 28395TIP3 OH256083 2.693 5.975 12.204 -0.0669 0.1891 -0.6117 28395TIP3 H156084 2.739 5.963 12.121 -0.3888 -1.4097 -0.5862 28395TIP3 H256085 2.638 5.897 12.213 -0.4169 0.5649 0.8625 28396TIP3 OH256086 0.506 6.114 0.649 0.1508 0.1258 0.1987 28396TIP3 H156087 0.550 6.151 0.726 -0.1130 1.3857 -0.2371 28396TIP3 H256088 0.506 6.020 0.665 -0.7153 0.4007 2.2144 28397TIP3 OH256089 6.406 0.145 13.053 0.4521 -0.2920 -0.1972 28397TIP3 H156090 6.392 0.067 13.000 -0.6345 -0.5913 0.5018 28397TIP3 H256091 6.322 0.191 13.052 0.4948 -0.1507 1.0051 28398TIP3 OH256092 2.058 9.006 14.431 0.1670 0.5427 0.1452 28398TIP3 H156093 2.037 8.927 14.481 1.1432 0.0893 -0.1312 28398TIP3 H256094 1.973 9.040 14.403 -0.2740 -0.4147 0.2627 28399TIP3 OH256095 0.825 8.105 15.403 -0.6596 0.1695 -0.0093 28399TIP3 H156096 0.913 8.102 15.364 0.9490 3.5579 2.7713 28399TIP3 H256097 0.777 8.167 15.347 -0.0323 1.0995 0.4559 28400TIP3 OH256098 1.812 2.496 3.518 0.0200 -0.2715 0.1135 28400TIP3 H156099 1.823 2.583 3.556 0.1477 0.3055 -1.1722 28400TIP3 H256100 1.816 2.436 3.592 1.7804 0.6744 0.8424 28401TIP3 OH256101 9.612 6.181 12.814 0.1666 0.0265 -0.3492 28401TIP3 H156102 9.593 6.274 12.820 0.8770 0.2170 -0.8882 28401TIP3 H256103 9.632 6.154 12.903 1.3192 0.7039 -0.3833 28402TIP3 OH256104 1.006 2.932 2.798 -0.2265 0.3277 -0.2228 28402TIP3 H156105 1.044 2.882 2.870 -0.6124 0.1779 -0.1185 28402TIP3 H256106 1.079 2.949 2.739 0.3881 1.5664 0.8258 28403TIP3 OH256107 10.846 1.761 14.689 0.0515 -0.0266 0.2131 28403TIP3 H156108 10.769 1.812 14.715 0.0269 1.0342 -1.7496 28403TIP3 H256109 10.907 1.825 14.654 1.2526 -1.0257 0.4304 28404TIP3 OH256110 1.910 11.256 14.358 -0.4362 -0.0743 0.3455 28404TIP3 H156111 1.880 11.330 14.411 -1.2745 0.3716 -0.6995 28404TIP3 H256112 1.839 11.192 14.363 0.9942 -1.6130 2.6359 28405TIP3 OH256113 9.742 0.076 14.635 0.1266 0.0152 -0.5792 28405TIP3 H156114 9.759 0.144 14.700 0.1151 0.0566 -0.6198 28405TIP3 H256115 9.767 0.115 14.551 0.8497 -0.2989 -0.5210 28406TIP3 OH256116 6.681 5.015 11.037 0.0928 0.1026 -0.3550 28406TIP3 H156117 6.610 5.044 10.979 -0.8954 1.3509 1.3803 28406TIP3 H256118 6.639 4.952 11.095 0.2344 1.1787 0.9700 28407TIP3 OH256119 7.860 1.163 12.696 1.0984 -0.3484 0.2704 28407TIP3 H156120 7.768 1.171 12.674 0.7702 -2.1910 0.8379 28407TIP3 H256121 7.905 1.209 12.625 -0.1723 -1.2224 -1.1789 28408TIP3 OH256122 11.408 5.157 14.650 -0.2770 -0.1844 -0.5584 28408TIP3 H156123 11.360 5.144 14.732 -0.0834 -0.0242 -0.4199 28408TIP3 H256124 11.451 5.242 14.660 1.9328 -1.3163 0.2857 28409TIP3 OH256125 0.908 11.809 14.156 -0.6690 0.7575 0.0964 28409TIP3 H156126 0.837 11.778 14.211 -0.6372 0.8295 0.1779 28409TIP3 H256127 0.970 11.735 14.153 -1.1369 0.3768 -0.6594 28410TIP3 OH256128 7.149 8.021 11.738 0.9091 -0.3740 -0.2530 28410TIP3 H156129 7.090 8.032 11.663 0.3667 -0.1855 0.1945 28410TIP3 H256130 7.173 7.928 11.735 2.1872 -0.0522 -1.5880 28411TIP3 OH256131 6.505 4.614 2.676 -0.2321 -0.0630 0.2533 28411TIP3 H156132 6.507 4.604 2.771 -0.8182 0.1372 0.2897 28411TIP3 H256133 6.420 4.653 2.658 0.0789 0.3607 -0.3138 28412TIP3 OH256134 11.042 1.364 4.529 0.4842 0.2303 -0.0904 28412TIP3 H156135 11.037 1.269 4.533 -0.5103 0.1401 -2.2788 28412TIP3 H256136 11.091 1.389 4.608 2.4741 -2.1993 -0.4313 28413TIP3 OH256137 2.629 5.305 11.508 -0.2326 -0.0575 -0.3391 28413TIP3 H156138 2.685 5.371 11.467 -1.0894 0.6913 -0.3342 28413TIP3 H256139 2.544 5.347 11.516 -0.6819 -1.0113 0.0906 28414TIP3 OH256140 10.042 0.392 0.914 0.6713 -0.2161 -0.3274 28414TIP3 H156141 10.119 0.385 0.970 -0.3399 3.8811 1.9391 28414TIP3 H256142 9.968 0.376 0.972 -0.3619 2.8019 -0.6317 28415TIP3 OH256143 11.875 3.425 12.943 0.3699 0.1674 -0.3411 28415TIP3 H156144 11.793 3.454 12.984 0.2293 0.0315 -0.5271 28415TIP3 H256145 11.862 3.331 12.929 1.2173 -0.2215 1.2059 28416TIP3 OH256146 1.966 7.630 10.520 0.1877 0.1979 -0.1887 28416TIP3 H156147 2.015 7.689 10.576 0.1843 0.1064 -0.0898 28416TIP3 H256148 1.935 7.561 10.578 -0.3278 0.4217 -0.1921 28417TIP3 OH256149 4.794 0.601 13.618 -0.1002 0.3946 0.1635 28417TIP3 H156150 4.845 0.679 13.595 -0.3254 0.0513 -1.6327 28417TIP3 H256151 4.847 0.556 13.683 1.6704 0.3515 -1.2290 28418TIP3 OH256152 7.402 5.280 10.110 -0.4999 0.4576 0.3237 28418TIP3 H156153 7.473 5.251 10.054 -2.0568 0.7170 -1.9270 28418TIP3 H256154 7.414 5.375 10.117 -0.0470 0.3653 0.8156 28419TIP3 OH256155 2.605 1.038 1.431 -0.7351 0.1993 -0.2287 28419TIP3 H156156 2.626 1.114 1.376 -0.1960 0.0001 -0.3058 28419TIP3 H256157 2.589 0.967 1.369 -0.5592 0.0818 -0.1405 28420TIP3 OH256158 8.225 4.072 3.454 -0.2760 0.2135 -0.0878 28420TIP3 H156159 8.136 4.107 3.444 -0.1807 1.0856 1.6965 28420TIP3 H256160 8.281 4.149 3.452 0.3287 -0.2192 0.0499 28421TIP3 OH256161 1.497 10.778 12.740 -0.0989 0.1956 -0.3199 28421TIP3 H156162 1.547 10.842 12.790 1.0700 2.4369 -3.9171 28421TIP3 H256163 1.557 10.703 12.730 0.7071 0.8536 -0.5679 28422TIP3 OH256164 6.849 8.912 15.350 -0.5101 0.0798 0.5406 28422TIP3 H156165 6.815 8.961 15.425 -0.7466 0.2329 0.3340 28422TIP3 H256166 6.880 8.830 15.388 0.1364 0.5000 0.9279 28423TIP3 OH256167 4.842 5.353 8.553 0.0108 -0.1941 0.0276 28423TIP3 H156168 4.853 5.319 8.465 -0.2792 -0.1105 -0.0433 28423TIP3 H256169 4.894 5.434 8.554 -1.3419 0.7259 -0.6102 28424TIP3 OH256170 9.541 8.913 12.230 0.0658 0.6918 0.0766 28424TIP3 H156171 9.500 8.838 12.186 0.7961 -0.4329 1.2228 28424TIP3 H256172 9.498 8.917 12.315 -0.2221 1.8362 -0.1069 28425TIP3 OH256173 1.427 1.704 3.237 -0.8201 -0.1592 -0.4125 28425TIP3 H156174 1.450 1.786 3.193 -0.1566 0.4286 0.9559 28425TIP3 H256175 1.342 1.722 3.278 -0.1210 0.3134 0.9138 28426TIP3 OH256176 3.411 10.577 5.586 0.6963 -0.2421 -0.0038 28426TIP3 H156177 3.436 10.648 5.526 2.6154 -1.6119 -0.9063 28426TIP3 H256178 3.347 10.618 5.644 1.1550 2.0296 -0.9577 28427TIP3 OH256179 10.499 1.583 13.462 0.0883 -0.3754 -0.3512 28427TIP3 H156180 10.520 1.578 13.556 1.1442 -1.1209 -0.6041 28427TIP3 H256181 10.427 1.646 13.457 0.8031 0.5915 0.8351 28428TIP3 OH256182 4.260 12.037 4.495 0.1472 0.1401 0.3267 28428TIP3 H156183 4.269 12.002 4.583 0.4693 0.2046 0.3225 28428TIP3 H256184 4.169 12.021 4.471 0.4682 -1.3664 0.0321 28429TIP3 OH256185 8.505 10.999 14.484 0.0300 -0.6311 -0.2431 28429TIP3 H156186 8.592 10.961 14.496 -0.4745 -1.6784 0.2620 28429TIP3 H256187 8.462 10.985 14.568 -0.7419 -0.4242 -0.6007 28430TIP3 OH256188 11.009 1.743 4.086 0.0192 -0.1632 -0.2261 28430TIP3 H156189 11.023 1.838 4.085 -1.7576 0.1295 -0.9495 28430TIP3 H256190 11.051 1.714 4.166 0.6577 1.2199 -0.0228 28431TIP3 OH256191 5.618 7.891 13.246 -0.2741 -0.2361 -0.0300 28431TIP3 H156192 5.604 7.876 13.152 -0.7347 0.5683 -0.1011 28431TIP3 H256193 5.534 7.868 13.286 -0.2239 -0.1392 0.1299 28432TIP3 OH256194 6.941 9.053 11.108 -0.5389 0.2321 -0.8172 28432TIP3 H156195 6.931 9.000 11.187 -1.6749 0.0118 -1.0829 28432TIP3 H256196 7.021 9.103 11.122 -0.4684 -0.1583 0.2599 28433TIP3 OH256197 9.582 3.120 1.177 -0.2570 -0.0945 -0.1813 28433TIP3 H156198 9.603 3.191 1.237 -0.1429 -1.0116 0.8997 28433TIP3 H256199 9.642 3.131 1.104 -0.4694 1.1089 -0.1922 28434TIP3 OH256200 3.955 9.491 4.920 -0.2801 -0.0391 0.2043 28434TIP3 H156201 3.978 9.557 4.986 -1.0430 -0.5808 1.0347 28434TIP3 H256202 4.032 9.487 4.863 -0.1832 1.4950 0.1869 28435TIP3 OH256203 9.424 9.829 11.395 0.1847 -0.1411 0.5759 28435TIP3 H156204 9.340 9.788 11.416 -0.0732 0.4720 0.7579 28435TIP3 H256205 9.454 9.867 11.477 -0.4078 1.5017 0.0767 28436TIP3 OH256206 0.456 0.534 12.523 -0.3626 -0.1201 0.3351 28436TIP3 H156207 0.383 0.486 12.562 -1.1568 1.3445 0.7333 28436TIP3 H256208 0.492 0.586 12.594 -0.1519 0.5926 -0.2710 28437TIP3 OH256209 9.920 2.995 12.198 -0.2011 -0.3448 -0.1127 28437TIP3 H156210 9.979 3.070 12.199 1.0219 -1.2495 -0.8413 28437TIP3 H256211 9.832 3.033 12.200 0.3591 1.1497 -1.4911 28438TIP3 OH256212 10.968 2.128 11.202 0.6672 -0.3757 0.3069 28438TIP3 H156213 10.987 2.091 11.116 1.7185 0.5400 0.1215 28438TIP3 H256214 11.036 2.194 11.215 -1.8350 2.4853 0.0452 28439TIP3 OH256215 0.752 11.010 3.928 -0.0379 0.3747 -0.0625 28439TIP3 H156216 0.699 11.087 3.908 -0.0832 0.3611 0.0050 28439TIP3 H256217 0.796 10.989 3.846 -0.8684 -0.1835 -0.3806 28440TIP3 OH256218 7.028 4.076 0.601 -0.3167 0.0925 -0.2456 28440TIP3 H156219 7.114 4.084 0.644 -0.9017 1.8637 0.7033 28440TIP3 H256220 7.044 4.018 0.526 1.8912 0.9593 -0.5266 28441TIP3 OH256221 11.432 11.335 9.846 0.3848 0.3350 -0.4450 28441TIP3 H156222 11.502 11.397 9.867 0.2590 0.3670 -0.1035 28441TIP3 H256223 11.354 11.373 9.887 0.3127 -0.0627 -0.2070 28442TIP3 OH256224 10.725 8.776 1.412 1.2666 0.1454 0.3989 28442TIP3 H156225 10.759 8.715 1.477 -0.2158 -0.3738 0.7129 28442TIP3 H256226 10.743 8.863 1.448 -1.5042 -0.0917 2.6624 28443TIP3 OH256227 2.970 6.166 0.656 -0.1109 -0.1850 0.0582 28443TIP3 H156228 2.881 6.174 0.622 -0.4989 -0.6070 0.9271 28443TIP3 H256229 3.000 6.257 0.664 0.8817 -0.0540 -3.4798 28444TIP3 OH256230 7.903 0.549 2.683 0.2693 0.0705 -0.6615 28444TIP3 H156231 7.911 0.471 2.738 -1.3130 0.1021 -0.3293 28444TIP3 H256232 7.857 0.519 2.605 -0.7484 0.7255 -0.3374 28445TIP3 OH256233 1.028 6.762 4.564 -0.1259 -0.4609 0.2117 28445TIP3 H156234 1.091 6.731 4.499 2.9506 3.4638 0.9285 28445TIP3 H256235 0.979 6.831 4.519 -1.2967 -0.9193 0.7572 28446TIP3 OH256236 4.290 2.664 11.146 -0.4521 -0.0290 -0.5737 28446TIP3 H156237 4.281 2.717 11.225 -2.3790 0.2172 -0.8903 28446TIP3 H256238 4.365 2.700 11.101 -1.1337 1.8262 -0.3099 28447TIP3 OH256239 5.609 1.165 5.245 0.3456 0.3071 0.1217 28447TIP3 H156240 5.624 1.148 5.338 0.4623 1.5062 0.3388 28447TIP3 H256241 5.662 1.242 5.226 0.5962 -0.1294 -1.0335 28448TIP3 OH256242 1.199 10.123 3.385 -0.3148 0.0214 -0.1093 28448TIP3 H156243 1.229 10.192 3.445 -2.8205 0.0138 1.2917 28448TIP3 H256244 1.129 10.165 3.335 -0.6818 -1.0064 -0.4726 28449TIP3 OH256245 7.146 7.672 7.584 0.0512 -0.2565 0.2646 28449TIP3 H156246 7.230 7.718 7.585 -0.0055 -0.1548 0.5528 28449TIP3 H256247 7.166 7.586 7.621 0.2822 -0.6929 -0.8429 28450TIP3 OH256248 4.543 9.379 5.864 -0.2585 -0.3361 -0.4969 28450TIP3 H156249 4.558 9.290 5.896 0.2534 -0.0936 -0.0616 28450TIP3 H256250 4.630 9.414 5.846 -0.4642 0.0298 -0.8013 28451TIP3 OH256251 9.729 11.816 13.863 -0.1960 0.1126 0.2114 28451TIP3 H156252 9.745 11.793 13.955 3.1209 -1.8363 -0.6929 28451TIP3 H256253 9.794 11.882 13.843 0.0016 -0.4356 -1.0500 28452TIP3 OH256254 6.870 5.431 4.155 -1.3013 -0.0389 -0.3472 28452TIP3 H156255 6.857 5.373 4.230 0.7077 -1.3104 -0.8933 28452TIP3 H256256 6.891 5.372 4.082 -0.4622 1.2832 -1.2301 28453TIP3 OH256257 10.630 5.189 14.504 -0.2042 0.4620 -0.5529 28453TIP3 H156258 10.567 5.118 14.517 0.0052 -0.5001 -3.8724 28453TIP3 H256259 10.579 5.260 14.466 0.2966 0.4309 -1.3233 28454TIP3 OH256260 10.612 2.720 3.897 0.1503 0.3815 -0.5131 28454TIP3 H156261 10.664 2.639 3.899 -0.2566 0.1244 0.3289 28454TIP3 H256262 10.562 2.713 3.816 -0.7399 -0.7936 0.0940 28455TIP3 OH256263 4.826 4.611 2.775 -0.3544 -0.7286 -0.0429 28455TIP3 H156264 4.851 4.702 2.787 0.7925 -1.0153 -0.1481 28455TIP3 H256265 4.891 4.561 2.825 -2.4424 -1.4164 2.2129 28456TIP3 OH256266 3.322 1.459 4.032 0.3166 0.3721 -0.1256 28456TIP3 H156267 3.307 1.542 3.987 0.0587 0.5776 0.3281 28456TIP3 H256268 3.273 1.467 4.114 0.2044 -0.2706 -0.1252 28457TIP3 OH256269 4.176 6.947 1.017 -0.2099 -0.2883 0.1317 28457TIP3 H156270 4.099 6.963 0.962 -0.9156 -1.4931 0.7099 28457TIP3 H256271 4.144 6.956 1.107 0.8671 1.3820 0.3939 28458TIP3 OH256272 11.728 6.862 10.399 0.0802 -0.0243 -0.0637 28458TIP3 H156273 11.808 6.909 10.375 1.9834 -2.8739 0.1536 28458TIP3 H256274 11.705 6.896 10.485 -0.4500 2.5368 -1.1098 28459TIP3 OH256275 10.689 6.902 0.498 0.2658 0.2421 0.0527 28459TIP3 H156276 10.668 6.860 0.415 -0.7698 1.2456 -0.2166 28459TIP3 H256277 10.776 6.940 0.484 -0.3951 1.4469 -1.0181 28460TIP3 OH256278 1.446 11.125 13.935 -0.3422 -0.3256 -0.2602 28460TIP3 H156279 1.473 11.053 13.878 0.6177 -0.7525 0.6990 28460TIP3 H256280 1.441 11.201 13.877 -0.1290 -0.9064 -1.0543 28461TIP3 OH256281 2.850 3.379 13.172 -0.0532 0.4763 0.4231 28461TIP3 H156282 2.893 3.301 13.137 -0.6937 1.3313 -2.4853 28461TIP3 H256283 2.760 3.352 13.188 -0.1566 0.4810 -0.1361 28462TIP3 OH256284 5.490 11.990 14.241 -0.0481 -0.2231 0.1779 28462TIP3 H156285 5.538 12.049 14.299 0.5388 0.4842 -0.9903 28462TIP3 H256286 5.407 12.035 14.224 0.2653 0.1317 -0.4522 28463TIP3 OH256287 10.325 11.645 1.089 -0.2430 0.5864 -0.1775 28463TIP3 H156288 10.255 11.709 1.096 1.1280 2.0859 0.4368 28463TIP3 H256289 10.349 11.627 1.180 0.5753 0.5647 -0.3949 28464TIP3 OH256290 1.868 11.859 1.220 0.4344 0.4540 -0.5177 28464TIP3 H156291 1.867 11.877 1.314 0.6876 -1.2834 -0.1591 28464TIP3 H256292 1.775 11.861 1.195 0.1926 -1.0173 0.1836 28465TIP3 OH256293 6.462 9.980 1.034 -0.6295 -0.2345 0.2918 28465TIP3 H156294 6.465 9.934 0.950 -1.2420 0.1709 0.0384 28465TIP3 H256295 6.430 9.915 1.096 -2.1651 0.0088 -0.2009 28466TIP3 OH256296 4.297 7.684 13.977 1.0192 -0.0570 -0.4718 28466TIP3 H156297 4.353 7.758 13.954 2.8485 -0.5995 1.8964 28466TIP3 H256298 4.298 7.682 14.072 0.0380 -2.4324 -0.4559 28467TIP3 OH256299 7.943 2.205 12.233 -0.1939 0.4008 -0.0132 28467TIP3 H156300 8.021 2.233 12.185 -0.2954 0.5936 -0.0653 28467TIP3 H256301 7.954 2.110 12.244 0.3525 0.5189 0.5329 28468TIP3 OH256302 8.852 1.279 0.481 -0.2351 0.4074 0.0485 28468TIP3 H156303 8.820 1.215 0.418 0.4648 -0.3927 0.4938 28468TIP3 H256304 8.807 1.361 0.457 -2.0158 -0.4900 0.1712 28469TIP3 OH256305 1.079 7.287 1.870 -0.1076 0.4719 -0.4761 28469TIP3 H156306 0.986 7.302 1.884 -0.7828 -0.0200 -3.6075 28469TIP3 H256307 1.123 7.348 1.930 -2.3822 0.1936 1.5875 28470TIP3 OH256308 8.404 5.726 11.511 0.4364 -0.0355 -0.1742 28470TIP3 H156309 8.322 5.768 11.486 -0.0033 0.6041 2.1418 28470TIP3 H256310 8.427 5.766 11.594 3.1580 -0.1699 -0.7724 28471TIP3 OH256311 6.393 0.074 14.382 -0.4671 -0.8025 -0.1573 28471TIP3 H156312 6.361 0.114 14.301 -0.9023 -1.8805 -0.5295 28471TIP3 H256313 6.488 0.079 14.376 -0.4769 -1.7311 -1.1757 28472TIP3 OH256314 0.580 9.589 12.583 0.5687 -0.1947 0.1529 28472TIP3 H156315 0.563 9.633 12.499 -2.0405 -0.3202 0.5287 28472TIP3 H256316 0.622 9.656 12.637 -1.2932 1.1847 -0.0217 28473TIP3 OH256317 8.912 3.233 11.582 -0.4031 0.1097 0.3941 28473TIP3 H156318 8.925 3.141 11.601 -1.6604 -0.1034 0.3134 28473TIP3 H256319 8.894 3.274 11.667 -0.7852 0.1018 0.3203 28474TIP3 OH256320 4.410 6.003 5.281 -0.2090 0.2398 0.1187 28474TIP3 H156321 4.424 5.918 5.238 0.9813 1.2070 -1.5151 28474TIP3 H256322 4.389 6.063 5.209 0.6676 1.6785 1.0274 28475TIP3 OH256323 9.585 1.076 13.710 -0.8830 0.2768 0.1189 28475TIP3 H156324 9.622 1.164 13.721 0.8599 -0.3756 -0.2562 28475TIP3 H256325 9.613 1.049 13.623 -0.6209 -1.0039 0.5828 28476TIP3 OH256326 1.741 8.503 11.557 -0.4528 0.0441 0.1891 28476TIP3 H156327 1.734 8.408 11.545 0.6124 -0.0340 0.0686 28476TIP3 H256328 1.815 8.514 11.616 -0.1586 0.8291 -0.3196 28477TIP3 OH256329 10.829 8.924 5.218 -0.1070 0.1482 -0.1992 28477TIP3 H156330 10.906 8.917 5.274 -0.7054 -1.1915 0.5231 28477TIP3 H256331 10.864 8.938 5.130 0.9993 -0.9706 0.0325 28478TIP3 OH256332 7.223 0.948 14.604 0.3053 0.9470 0.3075 28478TIP3 H156333 7.256 0.866 14.641 0.1267 1.2838 1.2543 28478TIP3 H256334 7.268 0.956 14.520 0.5007 -0.0017 0.3005 28479TIP3 OH256335 0.385 11.254 4.022 0.0716 -0.4366 -0.6975 28479TIP3 H156336 0.394 11.187 4.090 1.4840 -0.5873 -0.9882 28479TIP3 H256337 0.335 11.211 3.952 2.6613 -2.0030 -1.7725 28480TIP3 OH256338 8.615 4.124 0.479 0.1976 0.0768 -0.1122 28480TIP3 H156339 8.622 4.044 0.531 0.3483 0.9946 1.3473 28480TIP3 H256340 8.525 4.152 0.490 -0.1595 -0.4379 -1.5136 28481TIP3 OH256341 4.032 4.834 0.737 -0.2199 -0.4751 -0.2396 28481TIP3 H156342 3.975 4.782 0.681 -0.3423 -0.4136 -0.1724 28481TIP3 H256343 4.036 4.920 0.695 -0.2140 -0.4649 -0.2184 28482TIP3 OH256344 10.914 7.567 2.008 -0.1655 -0.0056 -0.3191 28482TIP3 H156345 10.834 7.591 1.961 -0.3233 2.1741 0.9364 28482TIP3 H256346 10.888 7.565 2.100 0.7012 -1.7483 -0.0687 28483TIP3 OH256347 8.832 1.700 4.486 -0.0307 0.2188 -0.1741 28483TIP3 H156348 8.770 1.637 4.523 1.1421 -0.8363 0.0660 28483TIP3 H256349 8.872 1.654 4.412 1.5392 0.2919 0.5888 28484TIP3 OH256350 8.161 8.445 2.796 0.2031 -0.5335 0.6328 28484TIP3 H156351 8.168 8.390 2.718 1.7573 0.6346 -0.0966 28484TIP3 H256352 8.244 8.434 2.841 -0.1920 -0.2048 1.4601 28485TIP3 OH256353 3.585 11.128 1.660 -0.0142 0.2020 0.3260 28485TIP3 H156354 3.607 11.037 1.680 1.1737 0.0357 -1.4817 28485TIP3 H256355 3.653 11.179 1.703 0.2557 0.1255 -0.0115 28486TIP3 OH256356 8.022 4.078 2.634 -0.2222 -0.0267 -0.2506 28486TIP3 H156357 8.080 4.022 2.686 0.3822 1.3020 0.5541 28486TIP3 H256358 8.063 4.080 2.547 -0.5703 -1.2708 -0.4642 28487TIP3 OH256359 9.834 9.494 14.943 -0.4451 -0.4147 0.0018 28487TIP3 H156360 9.785 9.543 14.878 0.3077 -1.2005 -1.1873 28487TIP3 H256361 9.920 9.478 14.903 1.2095 1.7324 2.3680 28488TIP3 OH256362 0.067 11.163 10.590 -0.1104 -0.2053 0.1395 28488TIP3 H156363 0.136 11.213 10.632 -0.7046 -0.8748 2.0155 28488TIP3 H256364 0.028 11.111 10.661 -1.0603 -1.5211 -1.2774 28489TIP3 OH256365 3.703 2.649 12.493 -0.3686 -0.3078 0.3160 28489TIP3 H156366 3.677 2.568 12.449 -1.2835 -0.2404 0.6982 28489TIP3 H256367 3.650 2.651 12.572 -0.2629 0.6019 0.3778 28490TIP3 OH256368 4.690 8.972 2.817 -0.3409 0.3601 -0.2462 28490TIP3 H156369 4.623 8.904 2.825 -0.2702 0.3464 0.2897 28490TIP3 H256370 4.654 9.034 2.753 -0.9218 0.4195 0.1263 28491TIP3 OH256371 3.128 8.255 4.419 0.2179 -0.4123 0.0364 28491TIP3 H156372 3.063 8.226 4.354 2.0247 -2.2506 -1.0567 28491TIP3 H256373 3.211 8.256 4.371 1.7809 -2.6182 2.4177 28492TIP3 OH256374 0.712 1.573 13.973 0.1911 0.4118 -0.4644 28492TIP3 H156375 0.678 1.663 13.976 -1.4454 -0.1122 -1.7732 28492TIP3 H256376 0.647 1.525 13.923 -0.2794 -2.1125 2.3154 28493TIP3 OH256377 11.934 2.648 5.738 -0.6930 -0.1111 0.6225 28493TIP3 H156378 11.846 2.655 5.775 -0.1867 2.5923 1.5304 28493TIP3 H256379 11.977 2.581 5.791 -1.7299 -0.3764 1.1479 28494TIP3 OH256380 11.121 1.674 1.355 0.4575 -0.3377 -0.6585 28494TIP3 H156381 11.179 1.660 1.430 1.4010 -2.2036 -1.6515 28494TIP3 H256382 11.162 1.746 1.307 0.7060 -0.1426 -0.1560 28495TIP3 OH256383 7.992 3.212 15.152 0.3880 0.3082 0.1332 28495TIP3 H156384 7.927 3.278 15.176 2.1848 1.8373 1.0557 28495TIP3 H256385 7.964 3.133 15.197 0.2219 1.4615 2.1700 28496TIP3 OH256386 10.156 9.905 10.378 -0.5541 -0.7550 0.2820 28496TIP3 H156387 10.226 9.970 10.387 1.1145 -2.3805 -0.3689 28496TIP3 H256388 10.079 9.948 10.414 0.6815 1.2573 0.6718 28497TIP3 OH256389 0.746 1.367 0.602 -0.5471 0.9121 0.2795 28497TIP3 H156390 0.716 1.455 0.579 0.5888 1.1114 -0.5205 28497TIP3 H256391 0.756 1.322 0.518 0.3643 0.5194 0.5865 28498TIP3 OH256392 9.979 10.232 0.490 0.6705 -0.7493 0.1740 28498TIP3 H156393 10.054 10.194 0.535 0.3462 -1.6807 -0.0397 28498TIP3 H256394 9.959 10.312 0.539 0.7237 -1.4030 1.2915 28499TIP3 OH256395 3.394 11.499 9.686 0.0901 -0.4941 -0.2836 28499TIP3 H156396 3.365 11.440 9.617 -0.4389 0.2802 -0.7369 28499TIP3 H256397 3.448 11.564 9.640 -0.3774 0.1034 -0.0038 28500TIP3 OH256398 3.957 10.122 3.171 0.1445 0.8326 -0.1459 28500TIP3 H156399 3.978 10.125 3.264 0.0938 -0.0586 -0.0959 28500TIP3 H256400 3.916 10.206 3.153 -0.3670 0.7892 0.7622 28501TIP3 OH256401 10.351 11.370 1.755 0.3259 0.0175 0.1805 28501TIP3 H156402 10.304 11.360 1.838 1.0682 0.1675 0.6306 28501TIP3 H256403 10.285 11.403 1.694 0.0306 0.9631 0.9840 28502TIP3 OH256404 7.410 3.118 9.549 -0.9235 0.2739 -0.0968 28502TIP3 H156405 7.385 3.140 9.638 -0.8685 1.5426 -0.3765 28502TIP3 H256406 7.402 3.200 9.500 -1.8823 -0.5784 -1.4743 28503TIP3 OH256407 9.660 1.431 9.594 -0.4511 -0.0161 -0.2745 28503TIP3 H156408 9.689 1.343 9.620 -1.6121 0.0419 1.3533 28503TIP3 H256409 9.733 1.488 9.617 0.3283 -0.5218 -1.3778 28504TIP3 OH256410 7.521 3.112 3.106 0.1774 -0.4317 -0.1499 28504TIP3 H156411 7.579 3.111 3.029 0.2619 -1.4812 -0.0815 28504TIP3 H256412 7.438 3.077 3.073 0.2518 -1.0014 0.2661 28505TIP3 OH256413 10.020 6.782 14.616 -0.2924 -0.6954 -0.0222 28505TIP3 H156414 10.093 6.844 14.624 0.2799 -1.4548 0.8869 28505TIP3 H256415 9.990 6.769 14.706 -1.3501 -0.6393 -0.3635 28506TIP3 OH256416 5.402 2.764 10.685 0.2053 -0.0146 -0.4093 28506TIP3 H156417 5.421 2.698 10.618 0.9787 -1.1228 0.8515 28506TIP3 H256418 5.486 2.781 10.727 -0.6712 -1.4330 2.1012 28507TIP3 OH256419 11.174 5.574 1.043 -0.8286 0.4724 0.2005 28507TIP3 H156420 11.179 5.664 1.075 -1.7363 0.2671 0.9422 28507TIP3 H256421 11.087 5.566 1.005 -0.8428 -0.1522 0.3454 28508TIP3 OH256422 9.655 0.833 11.543 -0.6615 -0.2124 0.2996 28508TIP3 H156423 9.691 0.902 11.487 -0.4362 -0.1827 0.4785 28508TIP3 H256424 9.598 0.879 11.604 -0.9995 -0.2585 0.0206 28509TIP3 OH256425 10.866 1.284 14.937 0.2880 0.4721 0.0546 28509TIP3 H156426 10.847 1.350 14.870 -0.0577 1.0752 0.7366 28509TIP3 H256427 10.834 1.202 14.899 1.6548 0.4988 -1.2349 28510TIP3 OH256428 1.328 9.160 0.609 -0.5403 -0.2376 -0.6727 28510TIP3 H156429 1.334 9.215 0.688 -0.3078 -1.2099 0.0100 28510TIP3 H256430 1.287 9.080 0.640 0.1804 -0.8997 -1.4021 28511TIP3 OH256431 1.422 11.833 12.583 0.2160 1.1899 0.2130 28511TIP3 H156432 1.429 11.915 12.632 -0.6640 0.7419 1.1330 28511TIP3 H256433 1.359 11.781 12.633 0.8698 -0.1110 -0.2624 28512TIP3 OH256434 9.301 0.651 1.373 0.2347 0.1575 -0.0052 28512TIP3 H156435 9.303 0.684 1.283 -1.1308 -0.3735 -0.2599 28512TIP3 H256436 9.262 0.564 1.366 0.5016 -0.0652 1.0603 28513TIP3 OH256437 10.339 4.450 11.709 0.6408 0.3930 0.4823 28513TIP3 H156438 10.278 4.519 11.684 0.1793 0.0274 0.5616 28513TIP3 H256439 10.411 4.495 11.753 -0.5318 0.6976 2.2031 28514TIP3 OH256440 10.915 11.427 9.495 -0.1502 -0.6813 -0.3050 28514TIP3 H156441 10.874 11.507 9.460 0.4484 -0.8520 -1.4615 28514TIP3 H256442 10.877 11.356 9.443 1.5235 -0.8432 -1.3826 28515TIP3 OH256443 4.312 12.118 3.400 0.1921 0.2193 0.0376 28515TIP3 H156444 4.311 12.029 3.436 0.6616 1.2002 2.7183 28515TIP3 H256445 4.403 0.022 3.407 -0.3282 1.7468 1.6826 28516TIP3 OH256446 11.146 3.787 2.221 -0.2342 0.5273 0.4167 28516TIP3 H156447 11.066 3.790 2.170 -0.4620 0.2870 0.7509 28516TIP3 H256448 11.210 3.837 2.170 0.3654 -1.9917 -1.5188 28517TIP3 OH256449 0.514 4.167 0.199 -0.1591 0.1550 0.0873 28517TIP3 H156450 0.446 4.115 0.241 -0.5032 1.2556 0.9168 28517TIP3 H256451 0.534 4.118 0.118 -3.4271 0.8415 -1.3115 28518TIP3 OH256452 6.376 6.715 0.471 -0.2589 -0.4529 -0.3633 28518TIP3 H156453 6.339 6.632 0.501 1.4070 -0.5019 1.8157 28518TIP3 H256454 6.317 6.744 0.402 -1.0710 -3.2702 -0.9859 28519TIP3 OH256455 7.360 0.969 0.084 -0.1501 -0.2981 0.3612 28519TIP3 H156456 7.338 0.876 0.082 -1.5007 -0.0324 -3.0403 28519TIP3 H256457 7.276 1.013 0.097 -0.3955 0.4694 -3.0215 28520TIP3 OH256458 7.880 3.302 12.862 -0.2825 0.0752 -0.6751 28520TIP3 H156459 7.886 3.228 12.803 -0.9241 -1.3274 0.9409 28520TIP3 H256460 7.816 3.276 12.928 -0.6636 2.1373 -0.1314 28521TIP3 OH256461 0.866 10.591 9.550 0.0211 -0.1634 -0.0114 28521TIP3 H156462 0.885 10.516 9.494 2.9169 -0.9361 1.7993 28521TIP3 H256463 0.851 10.663 9.488 -1.6930 -1.8963 -1.7702 28522TIP3 OH256464 3.499 3.132 12.715 0.3127 -0.0268 0.3200 28522TIP3 H156465 3.512 3.053 12.768 3.8626 0.9908 1.2631 28522TIP3 H256466 3.571 3.130 12.651 -2.5494 -0.0795 -3.2032 28523TIP3 OH256467 1.741 6.215 13.699 0.0840 -0.0066 -0.1628 28523TIP3 H156468 1.776 6.155 13.764 0.5136 1.4420 1.0038 28523TIP3 H256469 1.737 6.300 13.744 -2.0117 0.5377 -1.2425 28524TIP3 OH256470 7.218 9.284 2.152 -0.4146 -0.1429 -0.1099 28524TIP3 H156471 7.199 9.335 2.073 -1.3136 2.9409 1.8877 28524TIP3 H256472 7.281 9.338 2.201 0.9907 -2.4860 0.8195 28525TIP3 OH256473 8.493 1.117 0.265 -0.0551 0.2620 0.3424 28525TIP3 H156474 8.399 1.117 0.250 -0.1073 1.6787 0.5097 28525TIP3 H256475 8.508 1.194 0.320 1.5336 1.7116 -1.9403 28526TIP3 OH256476 3.545 4.388 11.650 -0.6406 0.5850 0.3778 28526TIP3 H156477 3.451 4.384 11.667 -0.3867 0.3440 1.8739 28526TIP3 H256478 3.572 4.472 11.686 -0.1915 0.4047 0.4657 28527TIP3 OH256479 8.896 7.597 0.805 -0.0848 -0.4072 0.3192 28527TIP3 H156480 8.898 7.692 0.815 4.8600 -0.1978 -0.1891 28527TIP3 H256481 8.883 7.563 0.893 -0.5733 0.7489 0.6970 28528TIP3 OH256482 6.728 3.292 14.822 0.4019 -0.1403 0.0762 28528TIP3 H156483 6.770 3.281 14.737 -0.8093 -0.0814 -0.5573 28528TIP3 H256484 6.799 3.319 14.881 1.1032 0.6812 -1.1021 28529TIP3 OH256485 4.062 10.743 3.654 -0.0057 -0.0663 0.1494 28529TIP3 H156486 3.992 10.678 3.642 0.6535 -0.8981 0.7595 28529TIP3 H256487 4.106 10.746 3.569 -1.8868 1.8136 -0.8350 28530TIP3 OH256488 3.239 0.726 13.066 0.0336 0.2443 0.1836 28530TIP3 H156489 3.231 0.648 13.122 -0.8451 0.4970 0.4233 28530TIP3 H256490 3.149 0.759 13.058 -0.0353 -0.3685 -2.2163 28531TIP3 OH256491 2.316 1.250 0.809 0.3736 0.1934 0.5620 28531TIP3 H156492 2.366 1.322 0.772 1.1804 -0.4705 0.3170 28531TIP3 H256493 2.351 1.239 0.897 0.6397 -0.2423 0.4063 28532TIP3 OH256494 8.536 0.498 1.486 0.3275 -0.0529 0.1193 28532TIP3 H156495 8.554 0.494 1.392 -0.4352 1.4716 -0.1210 28532TIP3 H256496 8.548 0.408 1.516 -2.0179 -1.1826 -1.9374 28533TIP3 OH256497 11.481 8.734 4.512 0.0035 -0.3388 0.0924 28533TIP3 H156498 11.550 8.768 4.570 1.3629 -1.4485 -0.8035 28533TIP3 H256499 11.499 8.775 4.428 -1.2001 0.2979 0.1276 28534TIP3 OH256500 8.666 1.679 13.710 -0.2212 0.9993 -0.3320 28534TIP3 H156501 8.753 1.639 13.701 -1.3251 -2.6722 2.8067 28534TIP3 H256502 8.620 1.652 13.630 0.4002 -0.3633 -0.2615 28535TIP3 OH256503 1.827 8.669 3.424 -0.1199 -0.2178 -0.1442 28535TIP3 H156504 1.735 8.694 3.436 0.0803 0.9458 -0.8982 28535TIP3 H256505 1.825 8.574 3.411 -1.3773 -0.0056 -1.6987 28536TIP3 OH256506 5.016 9.496 14.637 -0.1908 0.1697 0.6429 28536TIP3 H156507 4.970 9.418 14.670 0.4944 -1.1601 -1.3321 28536TIP3 H256508 5.084 9.460 14.580 -0.3128 2.2605 -0.9012 28537TIP3 OH256509 10.590 11.063 3.642 0.1340 0.7570 -0.3292 28537TIP3 H156510 10.588 11.073 3.547 -0.2370 2.1322 -0.1970 28537TIP3 H256511 10.678 11.090 3.667 0.8457 -1.2930 -0.4113 28538TIP3 OH256512 2.265 7.546 5.377 -0.0027 -0.0917 -0.6212 28538TIP3 H156513 2.242 7.632 5.342 0.4755 -0.2597 -1.3704 28538TIP3 H256514 2.281 7.561 5.470 -1.7549 0.2796 -0.3579 28539TIP3 OH256515 2.875 2.656 3.019 -0.0630 0.2681 -0.0347 28539TIP3 H156516 2.814 2.587 2.994 0.2630 -0.0602 0.0597 28539TIP3 H256517 2.893 2.704 2.938 -0.3139 0.2611 -0.0937 28540TIP3 OH256518 9.262 7.895 14.070 0.5131 0.4458 -0.7028 28540TIP3 H156519 9.313 7.824 14.030 0.0932 0.3504 -1.0816 28540TIP3 H256520 9.324 7.940 14.126 0.8874 0.0151 -0.7594 28541TIP3 OH256521 9.843 3.553 4.951 0.0529 0.2208 -0.2600 28541TIP3 H156522 9.812 3.526 5.038 -1.7747 -0.7726 -1.1536 28541TIP3 H256523 9.774 3.610 4.918 1.1603 1.3193 -0.7185 28542TIP3 OH256524 0.165 3.254 0.135 -0.4268 -0.0263 0.7871 28542TIP3 H156525 0.122 3.207 0.206 -0.8940 -0.9600 -0.0844 28542TIP3 H256526 0.098 3.313 0.102 -0.2257 0.3713 1.0829 28543TIP3 OH256527 1.828 6.806 1.928 0.7010 -0.5232 0.4361 28543TIP3 H156528 1.834 6.830 1.836 1.6686 -1.0282 0.3547 28543TIP3 H256529 1.741 6.835 1.955 1.3066 1.9133 0.0205 28544TIP3 OH256530 4.812 2.794 4.374 0.1133 -0.7808 -0.0189 28544TIP3 H156531 4.836 2.750 4.456 4.2674 -2.1679 -1.6836 28544TIP3 H256532 4.769 2.726 4.322 0.1829 -0.8023 -0.0486 28545TIP3 OH256533 3.870 5.345 11.801 -0.0294 -0.3145 -0.4343 28545TIP3 H156534 3.814 5.298 11.738 -0.8085 0.4972 -0.3726 28545TIP3 H256535 3.934 5.280 11.829 -1.5830 -1.6293 0.2978 28546TIP3 OH256536 1.983 5.993 13.468 0.6529 -0.0679 -0.0312 28546TIP3 H156537 1.939 5.908 13.464 1.4146 -0.6799 2.6896 28546TIP3 H256538 2.075 5.973 13.453 0.8445 0.2403 0.6917 28547TIP3 OH256539 10.153 6.972 12.136 -0.2017 -0.3941 0.9540 28547TIP3 H156540 10.082 6.954 12.198 -0.8986 0.6718 0.4818 28547TIP3 H256541 10.209 6.894 12.142 -1.5716 -1.4105 1.0957 28548TIP3 OH256542 8.319 7.665 14.135 0.4720 0.2504 0.7418 28548TIP3 H156543 8.350 7.578 14.112 -1.3590 -0.0350 -0.9346 28548TIP3 H256544 8.379 7.725 14.091 1.0142 -0.1747 0.8926 28549TIP3 OH256545 1.137 10.839 3.046 0.8834 -0.6883 -0.5611 28549TIP3 H156546 1.174 10.826 3.134 0.0707 -0.8271 -0.2298 28549TIP3 H256547 1.046 10.812 3.055 0.7378 -0.4830 -1.3991 28550TIP3 OH256548 12.080 9.972 3.665 0.0618 0.0487 -0.4975 28550TIP3 H156549 0.021 10.042 3.673 1.7614 -1.1372 -2.6575 28550TIP3 H256550 12.038 9.988 3.581 0.3115 -1.3537 -0.9161 28551TIP3 OH256551 2.162 7.281 6.156 -0.1290 -0.0437 0.4640 28551TIP3 H156552 2.078 7.246 6.187 -0.1915 -0.9688 -0.6969 28551TIP3 H256553 2.209 7.305 6.236 -1.3272 0.1114 1.1488 28552TIP3 OH256554 5.596 11.458 3.609 -0.3298 -0.8028 -0.3982 28552TIP3 H156555 5.614 11.434 3.700 0.8667 -0.9030 -0.6388 28552TIP3 H256556 5.545 11.386 3.574 -1.1050 -0.5966 0.2865 28553TIP3 OH256557 11.464 0.488 2.350 -0.0025 -0.1078 0.0364 28553TIP3 H156558 11.440 0.562 2.407 1.7196 -0.0379 0.7188 28553TIP3 H256559 11.465 0.526 2.262 0.2368 0.5340 0.3051 28554TIP3 OH256560 0.529 1.639 1.218 -0.0633 -0.0154 0.1374 28554TIP3 H156561 0.586 1.676 1.285 0.4465 -1.6197 0.6355 28554TIP3 H256562 0.562 1.550 1.205 0.4101 0.4865 -2.8564 28555TIP3 OH256563 12.066 1.160 12.917 0.0263 0.0292 0.2671 28555TIP3 H156564 12.019 1.110 12.850 1.6579 -1.0578 -0.1100 28555TIP3 H256565 12.008 1.159 12.993 -1.2397 0.0751 -0.6683 28556TIP3 OH256566 0.674 3.199 4.176 -0.2380 0.1475 -0.5408 28556TIP3 H156567 0.698 3.266 4.241 -1.8076 1.4058 -1.1838 28556TIP3 H256568 0.635 3.249 4.104 -3.1161 -1.5345 -0.2924 28557TIP3 OH256569 5.314 11.520 14.301 -0.3930 -0.1321 0.0550 28557TIP3 H156570 5.359 11.502 14.218 2.1528 0.2419 1.2392 28557TIP3 H256571 5.299 11.614 14.300 -0.4599 -0.1434 -0.0276 28558TIP3 OH256572 3.641 0.524 4.320 0.2847 0.3975 -0.5281 28558TIP3 H156573 3.647 0.448 4.262 -0.7579 -1.1717 1.3329 28558TIP3 H256574 3.548 0.544 4.323 0.3188 0.4105 0.6447 28559TIP3 OH256575 12.022 6.511 10.197 -0.4473 -0.0485 -0.2055 28559TIP3 H156576 12.098 6.559 10.165 -0.7280 0.6315 0.1178 28559TIP3 H256577 11.950 6.541 10.141 -0.6194 -0.1011 -0.0124 28560TIP3 OH256578 0.522 9.399 4.570 0.4742 -0.3539 0.3227 28560TIP3 H156579 0.444 9.424 4.522 0.3802 -0.5446 0.3782 28560TIP3 H256580 0.574 9.480 4.575 0.0365 -0.0925 0.7500 28561TIP3 OH256581 0.686 10.681 15.411 0.4095 -0.2403 -0.2056 28561TIP3 H156582 0.730 10.753 15.456 -0.1672 0.4458 -0.7069 28561TIP3 H256583 0.601 10.673 15.454 -0.0633 0.2836 -1.0114 28562TIP3 OH256584 3.874 9.810 14.514 -0.3309 0.6253 -0.4992 28562TIP3 H156585 3.878 9.891 14.566 -0.6728 0.3886 -0.1107 28562TIP3 H256586 3.933 9.828 14.440 -0.2217 1.1441 -0.2956 28563TIP3 OH256587 4.855 2.488 12.324 -0.0097 -0.4214 0.2087 28563TIP3 H156588 4.806 2.408 12.308 -0.1142 -0.4094 0.4605 28563TIP3 H256589 4.799 2.558 12.290 0.3456 -0.5032 -0.5507 28564TIP3 OH256590 1.560 10.470 1.990 -0.4987 -0.0995 -0.1990 28564TIP3 H156591 1.553 10.564 1.975 0.7920 0.0294 -0.0879 28564TIP3 H256592 1.629 10.441 1.930 -1.3919 -1.1223 -0.7811 28565TIP3 OH256593 11.454 7.455 5.550 0.0124 -0.3763 -0.1029 28565TIP3 H156594 11.492 7.441 5.636 0.5910 0.1272 -0.2732 28565TIP3 H256595 11.381 7.393 5.546 -0.4993 0.1269 1.0434 28566TIP3 OH256596 3.183 10.472 12.576 -0.1919 -0.2059 -0.2955 28566TIP3 H156597 3.208 10.463 12.668 0.5367 -2.2117 -0.6181 28566TIP3 H256598 3.090 10.450 12.573 0.0642 -1.3882 -0.1595 28567TIP3 OH256599 11.916 4.475 14.793 0.1647 0.0602 0.4532 28567TIP3 H156600 11.943 4.434 14.875 -1.7903 -4.2850 -0.8114 28567TIP3 H256601 11.836 4.523 14.816 -0.1360 -0.7722 1.1825 28568TIP3 OH256602 0.037 3.129 14.217 -0.1395 0.1650 0.3136 28568TIP3 H156603 12.123 3.217 14.207 -0.8821 -0.1792 0.0165 28568TIP3 H256604 0.121 3.133 14.171 0.2591 0.9689 1.0604 28569TIP3 OH256605 8.966 9.642 4.680 0.1201 0.1303 0.0304 28569TIP3 H156606 8.885 9.593 4.689 -0.2554 0.8116 0.5380 28569TIP3 H256607 8.980 9.650 4.586 -1.1336 1.1411 -0.1051 28570TIP3 OH256608 2.323 1.572 1.788 -0.0270 0.2642 -0.4465 28570TIP3 H156609 2.401 1.551 1.840 -0.0223 0.5546 -0.3298 28570TIP3 H256610 2.289 1.487 1.760 -0.3527 0.0661 0.5139 28571TIP3 OH256611 9.089 10.403 14.493 -0.7926 -0.3985 0.2887 28571TIP3 H156612 9.023 10.393 14.424 -1.7947 -0.4443 1.2171 28571TIP3 H256613 9.154 10.335 14.475 -0.2783 0.4988 -1.4133 28572TIP3 OH256614 3.303 0.838 4.729 -0.2707 -0.0482 0.1994 28572TIP3 H156615 3.370 0.858 4.794 -0.3446 0.3876 0.1451 28572TIP3 H256616 3.349 0.791 4.660 -0.1296 -0.2341 0.4220 28573TIP3 OH256617 1.309 5.522 1.822 -0.1130 -0.0470 -0.2491 28573TIP3 H156618 1.360 5.590 1.778 -0.3479 -0.1927 -0.7640 28573TIP3 H256619 1.303 5.550 1.913 -1.1980 1.2311 -0.6706 28574TIP3 OH256620 5.315 1.428 11.796 0.3574 0.1795 0.7360 28574TIP3 H156621 5.405 1.413 11.825 0.4051 -0.4049 0.3091 28574TIP3 H256622 5.322 1.499 11.732 0.4445 0.4749 1.0704 28575TIP3 OH256623 5.939 10.774 5.050 -0.2542 -0.3829 0.5682 28575TIP3 H156624 5.955 10.867 5.062 -1.9986 0.3794 -2.1720 28575TIP3 H256625 6.024 10.732 5.065 0.3587 1.4581 2.8294 28576TIP3 OH256626 9.138 9.675 0.435 0.0454 -0.7457 -0.3035 28576TIP3 H156627 9.104 9.660 0.347 -1.1419 0.7860 -0.1554 28576TIP3 H256628 9.079 9.741 0.472 1.7793 0.2201 0.8780 28577TIP3 OH256629 2.440 11.873 0.834 -0.2197 -0.4275 0.0687 28577TIP3 H156630 2.428 11.891 0.927 2.5635 0.0931 0.4256 28577TIP3 H256631 2.388 11.940 0.789 -0.6203 0.0766 1.2550 28578TIP3 OH256632 4.169 10.849 4.777 -0.1987 -0.3918 0.2597 28578TIP3 H156633 4.095 10.904 4.748 0.4891 0.5636 0.2802 28578TIP3 H256634 4.130 10.789 4.840 -0.5977 1.5158 1.9246 28579TIP3 OH256635 3.233 2.839 15.113 0.1138 0.3241 -0.6307 28579TIP3 H156636 3.162 2.775 15.106 -0.7389 1.0432 0.8827 28579TIP3 H256637 3.290 2.804 15.180 0.0675 0.7497 -0.3651 28580TIP3 OH256638 6.146 9.949 10.339 0.5217 -0.3957 0.0516 28580TIP3 H156639 6.187 10.020 10.388 0.4077 -0.9842 1.0259 28580TIP3 H256640 6.201 9.873 10.356 0.4476 -0.6185 -0.6998 28581TIP3 OH256641 2.217 7.666 13.472 0.5325 -0.1071 -0.2339 28581TIP3 H156642 2.187 7.667 13.380 1.6852 2.6835 -0.6838 28581TIP3 H256643 2.138 7.687 13.522 0.5542 2.1841 -0.9950 28582TIP3 OH256644 1.417 10.837 14.894 0.6603 -0.0223 0.1763 28582TIP3 H156645 1.344 10.865 14.839 0.7158 0.3669 0.2993 28582TIP3 H256646 1.415 10.741 14.889 1.7192 0.0301 -1.8913 28583TIP3 OH256647 0.826 1.834 11.651 0.0643 0.1856 -0.4572 28583TIP3 H156648 0.857 1.769 11.587 0.9197 1.3378 -1.2508 28583TIP3 H256649 0.732 1.840 11.636 0.1135 -0.2367 -0.9732 28584TIP3 OH256650 8.213 10.138 4.111 -0.0623 -0.0678 -0.2559 28584TIP3 H156651 8.131 10.180 4.086 0.3707 -0.1555 -1.8999 28584TIP3 H256652 8.202 10.119 4.204 -1.0259 1.9137 0.0832 28585TIP3 OH256653 7.343 11.437 12.693 0.5020 0.5339 -0.0267 28585TIP3 H156654 7.312 11.360 12.740 -0.0736 1.0734 0.5055 28585TIP3 H256655 7.304 11.430 12.606 0.8572 -0.0229 -0.1453 28586TIP3 OH256656 0.524 9.376 2.420 -0.3346 -0.0722 0.1363 28586TIP3 H156657 0.481 9.291 2.412 -1.5907 0.5536 0.0540 28586TIP3 H256658 0.589 9.364 2.489 0.2760 -1.3950 -0.6376 28587TIP3 OH256659 2.604 10.291 4.433 0.0434 -0.1754 -0.1536 28587TIP3 H156660 2.698 10.301 4.422 0.1346 -0.9231 -0.1064 28587TIP3 H256661 2.574 10.251 4.351 0.1026 -1.9052 0.6263 28588TIP3 OH256662 8.378 3.661 4.027 -0.3593 -0.1791 0.0017 28588TIP3 H156663 8.299 3.713 4.018 0.2845 0.8495 0.0721 28588TIP3 H256664 8.443 3.722 4.062 0.3790 -1.0777 0.2437 28589TIP3 OH256665 10.552 1.598 5.177 -0.1224 0.1166 -0.2490 28589TIP3 H156666 10.479 1.655 5.201 -0.7795 -0.9147 0.2337 28589TIP3 H256667 10.511 1.518 5.145 0.7942 -0.2941 -0.4191 28590TIP3 OH256668 11.980 5.064 1.847 0.5427 0.0861 0.2079 28590TIP3 H156669 11.964 4.972 1.870 -2.3200 0.7739 1.3049 28590TIP3 H256670 12.001 5.106 1.930 -1.7288 1.0561 0.3461 28591TIP3 OH256671 8.601 11.012 0.163 0.0065 -0.2362 0.6764 28591TIP3 H156672 8.603 10.918 0.146 -0.6149 0.0493 -1.1688 28591TIP3 H256673 8.563 11.050 0.084 1.7952 1.7281 0.6639 28592TIP3 OH256674 6.302 2.149 5.172 0.7536 -0.4507 0.1621 28592TIP3 H156675 6.228 2.149 5.113 0.8870 -1.3036 -0.0137 28592TIP3 H256676 6.265 2.173 5.257 0.5013 0.3966 -0.1745 28593TIP3 OH256677 6.921 3.491 0.585 0.1196 -0.0759 0.0712 28593TIP3 H156678 6.836 3.499 0.628 -0.4017 0.5029 -1.0059 28593TIP3 H256679 6.920 3.559 0.517 1.3723 -0.1805 -0.0825 28594TIP3 OH256680 6.781 2.661 12.177 -0.0187 -0.0812 0.6821 28594TIP3 H156681 6.731 2.726 12.129 -0.0680 -1.4993 -1.3481 28594TIP3 H256682 6.734 2.649 12.260 -1.1741 0.9368 0.1966 28595TIP3 OH256683 10.861 6.315 15.204 -0.1523 -0.1237 -0.1193 28595TIP3 H156684 10.787 6.363 15.242 0.8276 0.1744 1.5410 28595TIP3 H256685 10.871 6.352 15.116 -1.1898 0.7037 0.0896 28596TIP3 OH256686 2.668 6.703 0.240 0.0086 -0.5316 0.0183 28596TIP3 H156687 2.699 6.793 0.239 -0.0488 -0.4282 2.2151 28596TIP3 H256688 2.576 6.709 0.268 -0.4494 -1.1853 -1.2742 28597TIP3 OH256689 12.045 11.027 12.304 0.4207 0.1756 0.3617 28597TIP3 H156690 12.032 10.948 12.252 0.7397 -0.1272 0.7381 28597TIP3 H256691 12.051 10.996 12.395 0.3187 0.6532 0.5369 28598TIP3 OH256692 9.862 10.341 1.409 0.5125 -1.1430 -0.3756 28598TIP3 H156693 9.864 10.307 1.499 3.3076 -0.6459 -0.1552 28598TIP3 H256694 9.857 10.262 1.354 1.3112 -1.6029 0.1965 28599TIP3 OH256695 8.857 5.825 13.108 0.0403 -0.0998 0.2486 28599TIP3 H156696 8.830 5.911 13.078 -0.8116 -0.5224 -0.2230 28599TIP3 H256697 8.874 5.837 13.202 1.0756 0.8357 -0.0337 28600TIP3 OH256698 7.185 1.975 10.630 0.0369 -0.2360 -0.7424 28600TIP3 H156699 7.271 1.997 10.667 -0.6242 -2.6741 2.7735 28600TIP3 H256700 7.202 1.903 10.570 0.5298 0.0074 -0.9032 28601TIP3 OH256701 0.668 4.212 10.712 0.2559 -0.6366 -0.7470 28601TIP3 H156702 0.717 4.223 10.794 0.5307 -0.6254 -0.9108 28601TIP3 H256703 0.614 4.290 10.706 0.7885 -0.2715 -0.9436 28602TIP3 OH256704 9.800 3.009 1.431 -0.0980 -0.1178 0.0152 28602TIP3 H156705 9.894 3.014 1.450 -0.4960 -1.2744 2.8178 28602TIP3 H256706 9.781 3.091 1.385 2.3323 -0.0744 -1.0784 28603TIP3 OH256707 1.056 11.654 13.563 0.0491 -0.3272 -0.1064 28603TIP3 H156708 1.051 11.703 13.645 5.8036 0.8647 -0.0466 28603TIP3 H256709 1.042 11.720 13.495 2.5117 0.4761 0.0442 28604TIP3 OH256710 5.766 10.887 3.412 -0.3629 0.0014 -0.7835 28604TIP3 H156711 5.805 10.881 3.500 -0.6771 -0.0149 -0.6438 28604TIP3 H256712 5.841 10.890 3.353 -0.0947 1.6934 -0.4102 28605TIP3 OH256713 3.026 4.212 15.201 0.5157 0.3953 -0.1191 28605TIP3 H156714 2.996 4.244 15.116 -1.9701 -2.8577 -0.6865 28605TIP3 H256715 2.960 4.243 15.263 -0.8086 -1.7090 -0.3730 28606TIP3 OH256716 5.771 1.966 11.054 0.3867 -0.4105 -0.0084 28606TIP3 H156717 5.697 1.917 11.017 0.3407 -0.0510 -0.4155 28606TIP3 H256718 5.792 1.921 11.135 -0.6068 -0.2350 0.3706 28607TIP3 OH256719 0.084 9.164 4.177 0.0383 0.2484 0.3731 28607TIP3 H156720 0.044 9.118 4.103 -1.0034 -0.1056 1.1315 28607TIP3 H256721 0.021 9.153 4.249 0.0928 2.2359 0.7867 28608TIP3 OH256722 1.834 6.765 5.527 -0.1313 -0.5938 0.1338 28608TIP3 H156723 1.777 6.770 5.450 -0.3102 -0.2993 0.2846 28608TIP3 H256724 1.802 6.689 5.575 -0.2445 -0.5712 0.0952 28609TIP3 OH256725 8.573 3.174 1.076 0.0904 -0.1405 -0.5244 28609TIP3 H156726 8.552 3.193 1.168 1.1269 0.1804 -0.3348 28609TIP3 H256727 8.489 3.173 1.032 -0.3962 0.0604 0.3696 28610TIP3 OH256728 8.021 1.882 1.326 -0.4814 0.4262 -0.2018 28610TIP3 H156729 7.989 1.960 1.281 -0.1836 1.3149 1.0722 28610TIP3 H256730 7.946 1.850 1.375 -0.4304 0.2989 -0.2069 28611TIP3 OH256731 6.414 3.380 10.894 0.0569 0.0831 -0.0547 28611TIP3 H156732 6.344 3.314 10.895 -0.1488 0.3018 -0.0802 28611TIP3 H256733 6.409 3.422 10.980 -0.6840 0.9855 -0.5277 28612TIP3 OH256734 1.053 11.955 3.678 -1.3129 0.0509 -0.1889 28612TIP3 H156735 1.040 12.048 3.697 -1.2471 0.1968 -0.8353 28612TIP3 H256736 0.993 11.910 3.737 -0.1388 0.4036 1.3780 28613TIP3 OH256737 8.921 2.006 4.157 0.1020 0.1857 0.6580 28613TIP3 H156738 8.834 1.982 4.127 0.0089 -0.3283 1.3123 28613TIP3 H256739 8.915 2.006 4.253 0.5600 1.1330 0.7035 28614TIP3 OH256740 9.324 11.828 13.708 0.3278 0.0499 0.0563 28614TIP3 H156741 9.277 11.903 13.670 0.1225 -0.1117 -0.0071 28614TIP3 H256742 9.255 11.771 13.741 0.5126 0.3326 0.9501 28615TIP3 OH256743 9.535 10.479 0.793 0.6924 0.4090 -0.0556 28615TIP3 H156744 9.605 10.415 0.804 -0.2460 -0.7348 -0.4504 28615TIP3 H256745 9.493 10.453 0.710 0.3226 1.5727 -0.2434 28616TIP3 OH256746 4.581 4.192 1.645 -0.4742 0.6077 -0.1588 28616TIP3 H156747 4.649 4.132 1.678 -1.8690 -0.0789 1.6828 28616TIP3 H256748 4.629 4.258 1.596 1.3676 -0.6701 -0.1909 28617TIP3 OH256749 5.202 2.227 2.701 -0.1689 -0.4111 0.7741 28617TIP3 H156750 5.194 2.288 2.774 1.1942 -0.4988 1.0350 28617TIP3 H256751 5.118 2.182 2.697 0.0858 -1.2223 3.0556 28618TIP3 OH256752 7.920 5.038 4.766 0.7735 0.6145 -0.3975 28618TIP3 H156753 7.926 5.003 4.677 1.9928 0.7302 -0.3740 28618TIP3 H256754 7.893 4.964 4.819 0.6856 0.3812 -0.7649 28619TIP3 OH256755 1.698 7.346 13.800 -0.0630 0.1773 -0.0446 28619TIP3 H156756 1.767 7.375 13.741 0.0313 0.6753 0.3029 28619TIP3 H256757 1.617 7.355 13.748 0.0951 -0.1309 -0.3521 28620TIP3 OH256758 0.177 9.373 12.885 0.4337 0.2771 -0.5411 28620TIP3 H156759 0.139 9.285 12.881 1.9974 -0.4125 -2.6671 28620TIP3 H256760 0.244 9.372 12.817 2.6869 2.1076 1.4710 28621TIP3 OH256761 2.278 10.185 14.878 -0.1658 -0.1952 -0.2794 28621TIP3 H156762 2.311 10.102 14.911 -0.4644 -0.7502 -1.3492 28621TIP3 H256763 2.220 10.216 14.947 -0.4654 -1.1293 -0.0981 28622TIP3 OH256764 1.676 3.812 10.432 -0.2796 0.0912 -0.5618 28622TIP3 H156765 1.704 3.875 10.498 -1.7476 -0.1696 0.3646 28622TIP3 H256766 1.752 3.802 10.375 1.1999 0.0302 1.3035 28623TIP3 OH256767 1.704 1.596 3.289 0.6644 0.1377 -0.3635 28623TIP3 H156768 1.720 1.684 3.258 -2.2604 0.8338 -0.2598 28623TIP3 H256769 1.642 1.607 3.362 0.5025 -1.9513 -0.1038 28624TIP3 OH256770 10.610 2.811 1.173 0.2689 -0.2475 -0.0548 28624TIP3 H156771 10.612 2.745 1.104 1.5143 -1.5030 1.1245 28624TIP3 H256772 10.574 2.889 1.131 -1.2536 -1.6426 -1.5039 28625TIP3 OH256773 6.657 11.885 13.694 -0.8857 -0.1033 -0.1720 28625TIP3 H156774 6.702 11.820 13.747 -0.7387 1.0689 1.2187 28625TIP3 H256775 6.577 11.906 13.743 -1.3467 0.1651 -1.0065 28626TIP3 OH256776 0.723 9.651 13.693 0.3721 0.3916 0.3421 28626TIP3 H156777 0.648 9.650 13.634 0.1456 0.9722 0.6172 28626TIP3 H256778 0.755 9.742 13.690 -0.5300 0.8120 2.2339 28627TIP3 OH256779 0.838 3.857 11.116 -0.0803 -0.3953 -0.4246 28627TIP3 H156780 0.884 3.775 11.134 -3.5059 -2.7205 -1.1631 28627TIP3 H256781 0.896 3.906 11.059 2.8701 -1.4348 1.4714 28628TIP3 OH256782 5.212 4.025 10.140 -0.3944 0.1274 -0.5501 28628TIP3 H156783 5.167 4.109 10.131 -0.7581 0.0769 0.5990 28628TIP3 H256784 5.276 4.038 10.210 0.4005 -0.2159 -1.1937 28629TIP3 OH256785 5.060 7.542 12.553 0.1252 0.2248 0.0028 28629TIP3 H156786 5.111 7.547 12.634 0.3916 2.4462 -0.2510 28629TIP3 H256787 5.060 7.449 12.531 2.1748 -0.1168 1.1884 28630TIP3 OH256788 4.742 3.588 4.038 0.1698 -0.1090 -0.0644 28630TIP3 H156789 4.709 3.511 3.991 0.5209 0.2374 -0.8857 28630TIP3 H256790 4.697 3.584 4.123 -2.6439 0.7776 -1.3755 28631TIP3 OH256791 0.148 7.201 12.148 0.3281 0.3022 0.1020 28631TIP3 H156792 0.165 7.201 12.242 -0.9388 3.1235 0.4233 28631TIP3 H256793 0.147 7.108 12.124 0.0134 -0.5407 2.9887 28632TIP3 OH256794 1.579 7.015 12.139 0.6784 0.1789 0.4570 28632TIP3 H156795 1.660 6.994 12.091 0.6543 -0.4233 0.6796 28632TIP3 H256796 1.578 6.954 12.212 0.6140 0.9673 1.1229 28633TIP3 OH256797 0.356 10.215 10.219 0.5714 -0.3103 0.7398 28633TIP3 H156798 0.275 10.171 10.245 -0.6393 1.6296 0.4692 28633TIP3 H256799 0.351 10.301 10.262 1.7288 0.4385 -0.5587 28634TIP3 OH256800 9.585 1.989 1.517 -0.5583 0.3463 -0.2409 28634TIP3 H156801 9.528 2.031 1.582 -0.2848 -0.2515 0.4062 28634TIP3 H256802 9.597 2.055 1.449 -0.5244 1.1434 0.5169 28635TIP3 OH256803 9.191 5.730 14.233 0.1187 -0.4704 0.4877 28635TIP3 H156804 9.226 5.709 14.146 -0.8963 -2.0347 0.4064 28635TIP3 H256805 9.263 5.774 14.277 0.5505 0.6706 -1.2399 28636TIP3 OH256806 6.599 9.441 3.939 0.1181 0.0586 -0.6089 28636TIP3 H156807 6.613 9.362 3.886 0.1533 -0.3730 0.0288 28636TIP3 H256808 6.533 9.491 3.891 0.2228 -0.2760 -1.1078 28637TIP3 OH256809 10.444 2.281 5.266 -0.2603 -0.0363 -0.2239 28637TIP3 H156810 10.441 2.188 5.287 -1.2546 0.5995 3.0184 28637TIP3 H256811 10.536 2.305 5.273 -0.0289 -0.7151 -0.8543 28638TIP3 OH256812 1.884 9.129 3.025 -0.3606 -0.5354 0.0938 28638TIP3 H156813 1.817 9.197 3.029 0.9217 0.8700 -1.0137 28638TIP3 H256814 1.952 9.159 3.085 -0.6011 -1.8405 1.0528 28639TIP3 OH256815 6.752 7.655 11.945 0.1272 -0.1449 0.3395 28639TIP3 H156816 6.833 7.672 11.896 1.3237 -0.7640 1.9996 28639TIP3 H256817 6.749 7.725 12.010 -0.8315 0.0183 0.1237 28640TIP3 OH256818 7.828 11.758 3.592 0.4401 -0.5124 0.1643 28640TIP3 H156819 7.824 11.796 3.680 0.6150 -1.0163 0.3901 28640TIP3 H256820 7.774 11.679 3.598 0.4827 -0.5660 -0.1709 28641TIP3 OH256821 11.608 11.794 13.357 0.1117 0.1424 0.0476 28641TIP3 H156822 11.663 11.754 13.290 0.1316 1.2029 -0.5824 28641TIP3 H256823 11.662 11.865 13.393 0.9694 -1.6569 2.7118 28642TIP3 OH256824 10.575 0.820 1.629 -0.4563 0.0027 -0.7144 28642TIP3 H156825 10.512 0.889 1.650 -0.9752 -0.1352 -1.7684 28642TIP3 H256826 10.538 0.741 1.669 1.5067 0.7020 2.9985 28643TIP3 OH256827 7.801 6.246 10.914 -0.5671 0.3475 0.0154 28643TIP3 H156828 7.735 6.177 10.917 -1.7068 1.3865 -0.3857 28643TIP3 H256829 7.752 6.327 10.899 0.6496 1.3875 1.3081 28644TIP3 OH256830 10.357 12.109 14.367 -0.1140 -0.1300 -0.3313 28644TIP3 H156831 10.380 0.041 14.441 0.0503 0.2316 -0.6490 28644TIP3 H256832 10.396 12.024 14.388 0.0789 0.0175 -0.0827 28645TIP3 OH256833 6.040 7.845 10.107 -0.5658 0.7469 -0.8995 28645TIP3 H156834 5.970 7.810 10.052 -0.1341 0.0955 -1.0453 28645TIP3 H256835 6.056 7.933 10.073 -1.2814 0.8936 -0.8849 28646TIP3 OH256836 3.358 8.573 14.202 0.2711 0.1881 0.2192 28646TIP3 H156837 3.378 8.532 14.118 -0.2271 -0.9042 0.6099 28646TIP3 H256838 3.270 8.609 14.192 -0.0351 -0.4748 0.4474 28647TIP3 OH256839 9.357 9.726 15.441 0.4499 0.5738 0.4826 28647TIP3 H156840 9.355 9.654 15.378 0.3497 -0.5720 1.7747 28647TIP3 H256841 9.320 9.800 15.392 0.1472 -0.3343 -0.7325 28648TIP3 OH256842 6.295 11.852 0.717 -0.0910 -0.2999 0.2402 28648TIP3 H156843 6.239 11.863 0.793 -0.8628 1.1116 -0.4781 28648TIP3 H256844 6.235 11.840 0.644 0.5530 0.3172 -0.4158 28649TIP3 OH256845 10.896 0.386 0.292 -0.7399 0.2228 0.8834 28649TIP3 H156846 10.825 0.323 0.287 -0.7471 0.1183 2.0625 28649TIP3 H256847 10.852 0.471 0.293 -0.9038 0.1435 2.1564 28650TIP3 OH256848 10.397 5.285 13.014 0.0912 0.0914 0.1790 28650TIP3 H156849 10.373 5.196 12.988 1.1588 0.2141 -1.3792 28650TIP3 H256850 10.488 5.278 13.044 0.8018 0.8977 -1.6305 28651TIP3 OH256851 8.450 12.093 12.013 0.1260 0.3226 -0.3920 28651TIP3 H156852 8.428 0.002 11.926 2.1815 1.7726 -0.4330 28651TIP3 H256853 8.538 12.056 12.003 1.3246 2.4461 1.4517 28652TIP3 OH256854 0.694 10.873 4.980 -0.2707 0.2627 0.2316 28652TIP3 H156855 0.772 10.927 4.992 1.0787 -1.5311 -0.1958 28652TIP3 H256856 0.664 10.894 4.891 -0.3029 0.9842 0.4092 28653TIP3 OH256857 6.520 3.486 14.657 0.2201 0.1578 -0.1477 28653TIP3 H156858 6.459 3.432 14.606 -0.5819 1.3348 -0.4684 28653TIP3 H256859 6.561 3.425 14.718 -0.2504 -0.9175 -0.8771 28654TIP3 OH256860 7.956 2.307 2.267 0.2102 -0.1259 -0.3162 28654TIP3 H156861 7.937 2.382 2.322 1.2736 0.4340 -0.6784 28654TIP3 H256862 7.894 2.239 2.295 -0.1899 0.6059 0.5890 28655TIP3 OH256863 2.958 4.577 10.837 0.1157 -0.3264 0.2240 28655TIP3 H156864 2.881 4.582 10.894 -0.3987 0.8084 -0.5296 28655TIP3 H256865 3.016 4.646 10.869 -0.4509 0.7499 -0.9692 28656TIP3 OH256866 10.634 3.125 2.417 0.1509 -0.9339 -0.3845 28656TIP3 H156867 10.670 3.206 2.380 0.4024 -0.8418 0.0443 28656TIP3 H256868 10.563 3.101 2.359 -0.9409 0.4446 0.3108 28657TIP3 OH256869 0.849 9.044 2.296 0.3414 -0.0847 0.1305 28657TIP3 H156870 0.887 9.101 2.363 0.2019 0.5880 -0.3544 28657TIP3 H256871 0.758 9.071 2.289 0.3752 -0.0920 -0.3934 28658TIP3 OH256872 9.203 4.980 0.505 -0.0179 -0.0666 0.4544 28658TIP3 H156873 9.160 4.895 0.513 -1.1615 0.5717 1.6218 28658TIP3 H256874 9.296 4.962 0.520 0.2649 -1.5362 -2.4983 28659TIP3 OH256875 2.577 7.065 10.875 0.1586 -0.3527 -0.0049 28659TIP3 H156876 2.663 7.100 10.853 0.7924 -0.7180 1.6690 28659TIP3 H256877 2.518 7.140 10.871 1.0661 0.4894 1.3013 28660TIP3 OH256878 0.553 3.101 10.643 -0.0358 -0.4747 -0.0548 28660TIP3 H156879 0.590 3.091 10.555 -2.3309 -0.0252 -1.1336 28660TIP3 H256880 0.551 3.196 10.658 0.8533 -0.5615 0.7601 28661TIP3 OH256881 1.144 1.518 14.697 0.1234 -0.3270 -0.1258 28661TIP3 H156882 1.234 1.548 14.704 0.1465 0.1131 -1.9164 28661TIP3 H256883 1.099 1.558 14.773 1.1491 0.4663 0.0821 28662TIP3 OH256884 9.515 6.898 2.754 -0.6989 -0.1741 -0.1685 28662TIP3 H156885 9.567 6.907 2.834 -2.2122 -0.5621 0.9096 28662TIP3 H256886 9.574 6.856 2.691 0.9264 1.2952 0.3090 28663TIP3 OH256887 9.838 0.520 4.542 -0.0352 -0.5686 -0.2990 28663TIP3 H156888 9.756 0.501 4.495 -0.9507 -1.2891 1.5159 28663TIP3 H256889 9.896 0.449 4.518 0.5554 0.5712 -2.5627 28664TIP3 OH256890 2.155 3.091 3.669 0.0403 0.4182 0.4524 28664TIP3 H156891 2.228 3.135 3.626 -0.7351 0.7912 -0.5254 28664TIP3 H256892 2.119 3.156 3.729 1.6218 -0.3590 2.3535 28665TIP3 OH256893 3.857 1.377 15.317 -0.2928 -0.0752 -0.2146 28665TIP3 H156894 3.778 1.339 15.278 -0.4195 0.5811 -0.6012 28665TIP3 H256895 3.927 1.315 15.295 -0.8738 -1.2900 1.1365 28666TIP3 OH256896 5.864 0.800 1.035 0.3735 0.0410 -0.5440 28666TIP3 H156897 5.828 0.734 1.094 0.9035 -0.8247 -1.1592 28666TIP3 H256898 5.955 0.812 1.064 0.0760 1.0302 0.0052 28667TIP3 OH256899 0.005 4.853 4.797 -0.2325 -0.4031 0.1674 28667TIP3 H156900 12.074 4.911 4.849 -0.1209 -0.1688 0.0251 28667TIP3 H256901 0.022 4.902 4.716 -0.7466 -0.9289 -0.2687 28668TIP3 OH256902 10.040 9.123 5.678 -0.3997 0.4445 -0.3390 28668TIP3 H156903 9.955 9.149 5.713 -0.9671 0.3980 -1.6027 28668TIP3 H256904 10.104 9.161 5.738 -1.3041 -1.0541 1.6834 28669TIP3 OH256905 2.417 2.262 13.947 0.1925 -0.2255 0.3037 28669TIP3 H156906 2.388 2.296 14.032 -0.1978 -1.1164 0.5457 28669TIP3 H256907 2.337 2.261 13.894 0.4690 0.4771 -0.1267 28670TIP3 OH256908 1.296 5.897 13.718 0.2330 -0.3216 -0.3891 28670TIP3 H156909 1.237 5.942 13.658 0.4995 -0.1862 -0.5526 28670TIP3 H256910 1.347 5.967 13.758 -0.0720 -0.3937 0.1418 28671TIP3 OH256911 6.709 3.429 0.120 0.4583 0.2804 -0.1578 28671TIP3 H156912 6.711 3.399 0.029 -1.3496 1.2993 -0.6032 28671TIP3 H256913 6.624 3.400 0.153 0.0740 1.9240 0.4291 28672TIP3 OH256914 10.869 8.725 3.264 -1.0256 -0.1111 0.2713 28672TIP3 H156915 10.786 8.773 3.270 -0.7396 0.4296 -0.0047 28672TIP3 H256916 10.917 8.750 3.344 -1.0991 -0.3718 0.3985 28673TIP3 OH256917 5.966 1.650 5.135 -0.4565 -0.5500 -0.0995 28673TIP3 H156918 5.965 1.617 5.225 0.5164 -0.2487 0.0359 28673TIP3 H256919 5.897 1.716 5.133 0.7644 0.8309 0.9918 28674TIP3 OH256920 5.375 10.842 0.809 0.0737 -0.1385 -0.1558 28674TIP3 H156921 5.451 10.850 0.751 -1.0483 -1.1970 -1.8507 28674TIP3 H256922 5.315 10.911 0.782 0.1508 0.3294 0.7991 28675TIP3 OH256923 5.593 9.817 13.543 -0.6261 -0.0256 -0.0670 28675TIP3 H156924 5.636 9.778 13.620 1.8060 1.3508 -0.6271 28675TIP3 H256925 5.657 9.807 13.473 -2.0888 0.3202 -1.5000 28676TIP3 OH256926 1.645 9.932 12.087 -0.3702 0.6003 0.4716 28676TIP3 H156927 1.731 9.957 12.121 -0.5008 -0.4580 1.6712 28676TIP3 H256928 1.663 9.888 12.004 0.1929 0.9007 0.4309 28677TIP3 OH256929 6.791 0.551 0.575 0.7135 0.3109 0.2310 28677TIP3 H156930 6.777 0.459 0.550 0.5315 0.2960 0.3786 28677TIP3 H256931 6.756 0.601 0.501 0.5134 0.2638 0.2923 28678TIP3 OH256932 5.920 3.871 13.865 -0.0276 0.5467 -0.3374 28678TIP3 H156933 6.008 3.894 13.834 0.3892 0.6014 0.8604 28678TIP3 H256934 5.876 3.955 13.875 -0.3851 0.4980 -1.3770 28679TIP3 OH256935 8.259 3.349 4.612 0.1319 0.0309 -0.1558 28679TIP3 H156936 8.338 3.368 4.664 0.3460 -2.3820 0.5373 28679TIP3 H256937 8.272 3.399 4.531 2.2214 -0.0069 0.0799 28680TIP3 OH256938 6.122 10.411 2.099 0.6239 0.2168 -0.2472 28680TIP3 H156939 6.137 10.475 2.030 1.2127 0.0362 -0.2879 28680TIP3 H256940 6.180 10.437 2.170 0.1729 0.2799 0.1053 28681TIP3 OH256941 8.986 9.402 10.656 0.4203 -0.0079 0.0247 28681TIP3 H156942 9.058 9.418 10.717 0.8628 -1.8887 0.0372 28681TIP3 H256943 8.973 9.308 10.658 -1.4675 0.2012 -0.6645 28682TIP3 OH256944 3.413 8.822 2.295 0.5469 0.3691 -0.6950 28682TIP3 H156945 3.452 8.735 2.284 -0.7060 -0.3191 0.0440 28682TIP3 H256946 3.397 8.830 2.389 -3.1903 -0.4193 -1.0830 28683TIP3 OH256947 1.949 7.492 1.308 0.2329 -0.3463 -0.4492 28683TIP3 H156948 1.913 7.508 1.395 2.2370 1.8128 0.0822 28683TIP3 H256949 1.876 7.455 1.258 -1.5096 0.1350 1.5950 28684TIP3 OH256950 4.597 7.440 11.733 0.4823 -0.2082 -0.1921 28684TIP3 H156951 4.650 7.512 11.769 -1.4331 1.3557 -0.2931 28684TIP3 H256952 4.512 7.480 11.715 -0.9928 -2.7331 0.6351 28685TIP3 OH256953 10.805 9.251 10.417 -0.1163 0.1824 -0.1714 28685TIP3 H156954 10.724 9.200 10.413 -0.1137 0.2354 -0.9843 28685TIP3 H256955 10.874 9.188 10.396 0.1260 0.0006 1.0861 28686TIP3 OH256956 0.617 0.064 14.321 -0.2594 0.1521 -0.3346 28686TIP3 H156957 0.531 0.104 14.328 0.6925 2.0158 2.5261 28686TIP3 H256958 0.627 0.015 14.402 1.7080 0.8058 -0.1295 28687TIP3 OH256959 8.900 11.876 14.695 -0.4218 -0.0339 -0.1178 28687TIP3 H156960 8.927 11.939 14.762 -0.5017 -1.6970 1.5609 28687TIP3 H256961 8.953 11.798 14.712 -0.9081 -0.7346 -1.5969 28688TIP3 OH256962 10.041 5.396 11.723 -0.2023 0.5267 -0.4209 28688TIP3 H156963 10.006 5.485 11.733 -0.1435 0.4572 0.4960 28688TIP3 H256964 9.983 5.355 11.658 -2.7481 -0.0090 1.9865 28689TIP3 OH256965 11.661 6.831 5.034 -0.0218 0.0299 0.0788 28689TIP3 H156966 11.640 6.877 5.116 -0.8262 0.6544 -0.4519 28689TIP3 H256967 11.579 6.834 4.984 1.1463 2.0736 -1.8854 28690TIP3 OH256968 10.034 0.068 10.413 -0.1351 0.0393 -0.5671 28690TIP3 H156969 10.004 0.133 10.349 2.1442 2.6950 0.8168 28690TIP3 H256970 10.104 0.020 10.368 -1.3748 -1.0673 -1.3762 28691TIP3 OH256971 2.909 1.665 0.928 0.1161 0.0800 0.1358 28691TIP3 H156972 2.875 1.752 0.950 -0.8987 0.1378 -1.5165 28691TIP3 H256973 2.932 1.671 0.836 -2.8800 -2.2075 -0.9319 28692TIP3 OH256974 6.470 3.238 5.152 -0.1342 0.0870 0.2940 28692TIP3 H156975 6.546 3.258 5.206 -1.4612 -1.8624 3.1304 28692TIP3 H256976 6.449 3.147 5.172 -1.4667 -0.3809 -2.6911 28693TIP3 OH256977 10.157 6.348 15.168 0.0016 0.1229 -0.5973 28693TIP3 H156978 10.119 6.280 15.223 1.9848 -1.3793 -0.9873 28693TIP3 H256979 10.164 6.308 15.081 0.3623 1.1676 -1.0765 28694TIP3 OH256980 11.915 10.169 4.688 -0.2058 0.3124 -0.0343 28694TIP3 H156981 11.981 10.233 4.661 0.0344 -0.2589 -0.8543 28694TIP3 H256982 11.921 10.100 4.621 0.5299 -1.2484 1.5663 28695TIP3 OH256983 4.469 3.000 10.162 -0.4550 0.5976 0.5149 28695TIP3 H156984 4.449 2.909 10.184 -1.8829 0.7125 -0.1762 28695TIP3 H256985 4.430 3.050 10.234 1.1174 0.6550 1.3730 28696TIP3 OH256986 11.519 2.714 2.788 0.0806 0.4712 0.7777 28696TIP3 H156987 11.462 2.761 2.728 -0.0206 -1.4257 -0.6873 28696TIP3 H256988 11.593 2.773 2.803 -0.9198 1.8369 0.5409 28697TIP3 OH256989 5.229 1.247 15.180 0.3897 0.3701 -0.1955 28697TIP3 H156990 5.295 1.239 15.111 0.8833 -0.4243 0.3450 28697TIP3 H256991 5.168 1.175 15.163 0.6106 0.0635 0.2864 28698TIP3 OH256992 11.269 11.082 10.050 -0.6323 0.2553 -0.1450 28698TIP3 H156993 11.341 11.083 9.987 -0.9724 0.6845 -0.5364 28698TIP3 H256994 11.272 10.995 10.088 -1.0430 -0.3824 -1.4936 28699TIP3 OH256995 0.004 4.848 10.178 0.5232 0.1383 0.1837 28699TIP3 H156996 0.056 4.788 10.231 1.8955 -0.4779 -1.7277 28699TIP3 H256997 0.045 4.845 10.091 -2.2327 0.2351 -1.2531 28700TIP3 OH256998 11.656 8.454 2.054 -0.0576 -0.0852 0.2543 28700TIP3 H156999 11.678 8.463 2.147 0.1092 -0.0402 0.2093 28700TIP3 H257000 11.593 8.525 2.037 1.9179 1.6104 -0.3171 28701TIP3 OH257001 8.062 11.730 12.061 -0.4587 0.4179 -0.4110 28701TIP3 H157002 8.138 11.712 12.006 -1.3131 -1.8685 -0.9491 28701TIP3 H257003 7.991 11.747 11.999 -0.8372 0.4988 0.0356 28702TIP3 OH257004 3.731 6.510 12.664 0.0197 0.0231 -0.2037 28702TIP3 H157005 3.689 6.597 12.663 0.1157 0.1294 1.7941 28702TIP3 H257006 3.737 6.486 12.571 -0.7846 1.7709 -0.7603 28703TIP3 OH257007 1.731 8.691 13.279 0.0746 -0.6169 -0.0067 28703TIP3 H157008 1.715 8.639 13.358 1.5434 -1.6196 -0.3240 28703TIP3 H257009 1.826 8.685 13.265 -0.3285 -1.9690 -2.8083 28704TIP3 OH257010 11.087 1.230 2.718 0.4424 -0.0958 -0.5027 28704TIP3 H157011 11.004 1.275 2.706 -0.5625 -1.9450 -0.8034 28704TIP3 H257012 11.120 1.261 2.802 -1.2280 -0.3595 0.2781 28705TIP3 OH257013 2.740 9.987 1.636 0.0457 0.3996 -0.3389 28705TIP3 H157014 2.694 9.908 1.665 0.6633 0.8889 2.1829 28705TIP3 H257015 2.686 10.060 1.667 -0.1397 1.0003 -1.9911 28706TIP3 OH257016 6.114 5.196 0.841 0.5219 -0.1714 -0.4154 28706TIP3 H157017 6.026 5.213 0.806 0.7857 1.4721 -0.3578 28706TIP3 H257018 6.158 5.145 0.773 0.5062 1.6239 -1.8168 28707TIP3 OH257019 4.663 10.900 5.410 -0.1073 -0.4058 -0.2137 28707TIP3 H157020 4.740 10.848 5.430 0.2430 0.2052 0.0366 28707TIP3 H257021 4.589 10.847 5.441 0.0933 -1.5758 -1.6152 28708TIP3 OH257022 9.966 5.240 10.823 0.2386 0.0069 0.1427 28708TIP3 H157023 9.937 5.152 10.804 -0.2819 0.6061 -2.0350 28708TIP3 H257024 10.062 5.233 10.828 0.2403 -0.5810 -0.5752 28709TIP3 OH257025 2.859 7.491 2.269 0.5012 0.5343 -0.1405 28709TIP3 H157026 2.784 7.544 2.299 0.1357 0.6236 -1.1945 28709TIP3 H257027 2.906 7.471 2.350 0.6707 2.4925 0.3134 28710TIP3 OH257028 0.962 2.488 3.330 0.8106 -0.7930 0.6505 28710TIP3 H157029 0.934 2.426 3.397 -0.6985 0.5788 1.3286 28710TIP3 H257030 0.984 2.568 3.377 -3.8192 1.5300 -0.5148 28711TIP3 OH257031 1.034 8.059 6.543 0.4240 0.3168 -0.0386 28711TIP3 H157032 1.100 8.121 6.572 0.9810 1.0796 -2.6522 28711TIP3 H257033 0.963 8.114 6.509 -0.2854 -0.4878 0.1010 28712TIP3 OH257034 6.992 4.775 14.701 0.0050 0.1983 0.1093 28712TIP3 H157035 7.066 4.803 14.755 -1.7320 1.4415 1.9379 28712TIP3 H257036 6.920 4.833 14.725 -1.3545 -0.3263 -2.3224 28713TIP3 OH257037 5.651 11.025 12.147 0.5345 0.0997 0.1279 28713TIP3 H157038 5.669 11.099 12.205 -0.5784 0.2018 0.3551 28713TIP3 H257039 5.712 11.036 12.074 0.7274 0.9481 0.4090 28714TIP3 OH257040 4.554 2.933 10.485 -0.4280 0.2780 0.3816 28714TIP3 H157041 4.554 2.993 10.560 -4.4259 -0.4525 1.1943 28714TIP3 H257042 4.577 2.848 10.522 1.9971 0.6137 -0.1749 28715TIP3 OH257043 10.501 6.763 3.662 -0.0380 -0.4515 1.2155 28715TIP3 H157044 10.416 6.782 3.700 -1.2172 -0.6507 -1.1583 28715TIP3 H257045 10.483 6.740 3.571 2.5851 -0.2107 0.5346 28716TIP3 OH257046 11.091 2.462 2.208 -0.1867 0.0956 -0.3129 28716TIP3 H157047 11.005 2.476 2.246 -0.0461 -0.7314 0.3361 28716TIP3 H257048 11.129 2.391 2.259 1.7132 1.7998 0.7982 28717TIP3 OH257049 6.946 10.369 4.871 -0.2053 0.5265 -0.4619 28717TIP3 H157050 6.981 10.291 4.914 -0.3443 0.7257 0.0151 28717TIP3 H257051 6.860 10.382 4.911 -0.7109 0.2069 -1.4246 28718TIP3 OH257052 0.648 3.659 4.571 0.1981 0.2191 0.5041 28718TIP3 H157053 0.597 3.587 4.609 -1.5864 0.2160 -1.6860 28718TIP3 H257054 0.590 3.735 4.577 0.1863 0.4067 -1.2794 28719TIP3 OH257055 10.860 0.477 5.305 -0.3167 -0.0154 -0.3434 28719TIP3 H157056 10.853 0.539 5.378 -1.8152 -1.0200 0.4058 28719TIP3 H257057 10.954 0.472 5.287 0.0664 0.4105 1.3801 28720TIP3 OH257058 4.915 9.695 5.490 0.0787 -0.1098 0.3542 28720TIP3 H157059 4.901 9.668 5.581 0.9833 0.7942 0.7730 28720TIP3 H257060 4.853 9.768 5.477 0.8716 0.6404 0.6779 28721TIP3 OH257061 7.840 2.404 3.222 -0.2242 -0.2521 -0.2507 28721TIP3 H157062 7.796 2.331 3.266 -0.2528 0.4921 1.0043 28721TIP3 H257063 7.933 2.390 3.240 -0.3483 1.0778 1.7852 28722TIP3 OH257064 10.068 10.304 5.145 0.1477 0.3891 -0.6187 28722TIP3 H157065 9.991 10.320 5.199 -0.4846 3.2427 -2.1406 28722TIP3 H257066 10.034 10.295 5.056 1.3732 -1.4583 -0.9643 28723TIP3 OH257067 0.459 4.276 15.128 -0.2976 -0.2777 0.4336 28723TIP3 H157068 0.530 4.228 15.084 0.0843 -0.4218 1.1986 28723TIP3 H257069 0.496 4.302 15.212 -1.1714 -0.3877 0.8637 28724TIP3 OH257070 7.626 4.239 3.469 -0.7544 0.5080 -0.1369 28724TIP3 H157071 7.538 4.222 3.500 -1.1390 1.7882 -0.4429 28724TIP3 H257072 7.618 4.245 3.374 0.0847 -1.5758 -0.3833 28725TIP3 OH257073 11.471 2.104 1.618 -0.2411 -0.4258 -0.1739 28725TIP3 H157074 11.562 2.129 1.601 -0.5839 -0.2684 -1.9791 28725TIP3 H257075 11.470 2.009 1.606 0.0471 -0.6917 1.7271 28726TIP3 OH257076 2.498 11.376 4.268 -0.1060 0.1652 0.2397 28726TIP3 H157077 2.501 11.427 4.187 -0.3191 0.6807 0.5579 28726TIP3 H257078 2.552 11.299 4.249 -0.1641 0.2733 -0.3976 28727TIP3 OH257079 10.023 9.458 4.284 0.2982 -0.1195 -0.1164 28727TIP3 H157080 9.947 9.441 4.340 0.3918 1.5216 0.5743 28727TIP3 H257081 10.092 9.486 4.345 0.0262 2.9698 -1.0364 28728TIP3 OH257082 8.519 2.788 12.941 -0.3709 0.3056 -0.3905 28728TIP3 H157083 8.475 2.726 12.883 -0.5155 -2.1119 2.0668 28728TIP3 H257084 8.470 2.869 12.932 -1.3407 -0.4346 -2.3976 28729TIP3 OH257085 7.120 10.363 2.895 0.2836 -0.0993 -0.0653 28729TIP3 H157086 7.036 10.377 2.939 0.3204 -0.1686 0.0289 28729TIP3 H257087 7.179 10.425 2.938 0.4847 -0.6537 0.4686 28730TIP3 OH257088 2.311 11.345 2.860 -0.3896 0.0915 0.0796 28730TIP3 H157089 2.348 11.368 2.945 1.4219 0.8204 -0.8742 28730TIP3 H257090 2.280 11.428 2.824 0.0267 -0.0100 -0.5165 28731TIP3 OH257091 9.813 10.798 1.858 0.4826 -0.4398 -0.8579 28731TIP3 H157092 9.862 10.827 1.936 -1.8423 0.6941 0.2903 28731TIP3 H257093 9.791 10.707 1.877 0.5165 -0.3803 -0.5143 28732TIP3 OH257094 8.211 9.182 11.297 -0.4064 0.0016 0.4296 28732TIP3 H157095 8.260 9.132 11.362 0.8308 -0.1701 -0.5918 28732TIP3 H257096 8.121 9.179 11.327 0.1372 -0.0309 2.1571 28733TIP3 OH257097 1.589 8.279 10.235 -0.2060 -0.4029 -0.4597 28733TIP3 H157098 1.597 8.282 10.140 -0.5323 0.0174 -0.4806 28733TIP3 H257099 1.657 8.219 10.263 0.3487 0.0039 -0.9056 28734TIP3 OH257100 10.876 0.186 3.111 -0.0216 -0.6717 -0.3307 28734TIP3 H157101 10.887 0.102 3.156 1.3657 0.9564 2.7179 28734TIP3 H257102 10.957 0.196 3.060 0.4139 -0.6515 0.3461 28735TIP3 OH257103 7.242 5.761 13.458 -0.2664 -0.4673 -0.3510 28735TIP3 H157104 7.284 5.829 13.511 -2.8405 -0.3094 1.7002 28735TIP3 H257105 7.305 5.743 13.388 2.3998 0.8850 1.5101 28736TIP3 OH257106 5.256 8.465 14.169 -0.1878 -0.2842 -0.2898 28736TIP3 H157107 5.279 8.396 14.230 -3.0250 -0.2666 0.9456 28736TIP3 H257108 5.200 8.422 14.104 -1.3396 0.6266 0.0559 28737TIP3 OH257109 9.381 9.647 11.797 -0.1723 0.5346 -0.1445 28737TIP3 H157110 9.354 9.596 11.721 -0.8830 1.0906 -0.2804 28737TIP3 H257111 9.476 9.656 11.788 0.1211 -1.5136 0.3755 28738TIP3 OH257112 10.545 3.724 12.132 -0.2069 0.5955 -0.0453 28738TIP3 H157113 10.544 3.811 12.173 -0.2000 0.2954 0.6124 28738TIP3 H257114 10.629 3.721 12.086 -0.2985 1.0158 -0.2480 28739TIP3 OH257115 3.926 9.423 2.881 -0.4860 0.1783 0.0336 28739TIP3 H157116 3.930 9.348 2.821 2.0292 1.1891 -1.1822 28739TIP3 H257117 3.967 9.392 2.961 -0.9965 -0.2390 0.1380 28740TIP3 OH257118 3.650 10.892 12.579 -0.0875 -0.1449 -0.6658 28740TIP3 H157119 3.673 10.850 12.496 2.4253 0.0392 -0.1258 28740TIP3 H257120 3.605 10.973 12.553 1.4892 0.3884 -1.9051 28741TIP3 OH257121 4.182 7.705 15.346 0.2269 0.4833 -0.2674 28741TIP3 H157122 4.277 7.720 15.343 0.2538 0.1961 -1.1191 28741TIP3 H257123 4.161 7.669 15.260 -0.2347 -1.9737 0.8045 28742TIP3 OH257124 4.743 3.860 3.946 0.3057 -0.7305 0.5318 28742TIP3 H157125 4.690 3.917 4.002 -0.7317 -0.6372 -0.5214 28742TIP3 H257126 4.744 3.776 3.992 1.0534 -0.1555 1.6155 28743TIP3 OH257127 10.649 7.794 3.222 -0.0599 0.2960 0.1059 28743TIP3 H157128 10.684 7.727 3.163 1.3246 0.8804 0.2135 28743TIP3 H257129 10.634 7.748 3.304 -0.1603 -0.1137 -0.1397 28744TIP3 OH257130 9.924 10.146 11.806 -0.1161 0.1785 0.2616 28744TIP3 H157131 9.924 10.185 11.719 -0.3641 -0.3698 0.0117 28744TIP3 H257132 9.957 10.215 11.863 -2.0097 1.3264 0.0776 28745TIP3 OH257133 10.356 9.497 5.391 -0.4475 0.3541 0.3404 28745TIP3 H157134 10.440 9.457 5.415 -0.3404 0.4177 0.0858 28745TIP3 H257135 10.322 9.441 5.322 -0.1973 0.8106 -0.1659 28746TIP3 OH257136 3.965 2.265 13.207 0.0674 0.1161 0.1302 28746TIP3 H157137 3.960 2.343 13.263 1.9929 1.1997 -1.0951 28746TIP3 H257138 3.898 2.280 13.140 0.6576 0.9417 -0.3051 28747TIP3 OH257139 8.729 11.208 13.597 0.5586 0.1398 0.1668 28747TIP3 H157140 8.735 11.249 13.511 2.1468 0.3944 0.3676 28747TIP3 H257141 8.681 11.126 13.581 1.5763 -0.2444 -1.1338 28748TIP3 OH257142 11.621 4.222 11.750 -0.3186 0.2102 -0.1586 28748TIP3 H157143 11.585 4.164 11.683 -0.4824 2.1015 -1.7850 28748TIP3 H257144 11.706 4.250 11.715 -0.2758 1.0217 0.5488 28749TIP3 OH257145 7.937 10.768 4.075 -0.3978 -0.1691 -0.7968 28749TIP3 H157146 8.029 10.772 4.047 0.2574 0.6558 1.2388 28749TIP3 H257147 7.942 10.734 4.165 -1.9231 1.4159 -0.0671 28750TIP3 OH257148 2.412 7.935 11.406 -0.4231 -0.0697 0.3212 28750TIP3 H157149 2.318 7.936 11.383 -0.0919 -1.4994 -1.3083 28750TIP3 H257150 2.429 7.845 11.432 0.4798 0.2347 0.8097 28751TIP3 OH257151 8.889 5.364 2.835 0.7835 -0.0026 0.2380 28751TIP3 H157152 8.982 5.372 2.817 0.8062 0.6755 0.6006 28751TIP3 H257153 8.857 5.454 2.835 -0.0564 -0.2828 -0.7753 28752TIP3 OH257154 9.947 6.367 1.350 0.3433 -0.4584 0.5274 28752TIP3 H157155 10.038 6.378 1.322 -0.6137 0.0116 -2.8299 28752TIP3 H257156 9.946 6.284 1.399 2.3999 -0.9305 -0.1572 28753TIP3 OH257157 4.132 2.803 5.863 0.1484 -0.3355 -0.1158 28753TIP3 H157158 4.197 2.825 5.796 -1.0829 -0.3154 -1.3426 28753TIP3 H257159 4.141 2.873 5.928 -0.4520 1.2007 -1.6102 28754TIP3 OH257160 10.588 4.110 1.391 0.2897 -0.2980 -0.6814 28754TIP3 H157161 10.606 4.176 1.458 -1.7824 -1.1944 0.8816 28754TIP3 H257162 10.669 4.059 1.386 1.1549 0.9838 -0.3165 28755TIP3 OH257163 6.435 5.317 0.729 -0.0105 -0.0619 -0.2649 28755TIP3 H157164 6.404 5.404 0.755 -0.7197 -0.3707 -0.0661 28755TIP3 H257165 6.440 5.268 0.810 -0.0297 -0.3414 -0.4311 28756TIP3 OH257166 10.120 4.402 2.159 0.9799 0.1700 0.0791 28756TIP3 H157167 10.120 4.350 2.239 0.2500 2.3654 1.5950 28756TIP3 H257168 10.034 4.445 2.158 1.3765 0.9849 -1.3247 28757TIP3 OH257169 8.358 1.270 11.571 -0.0658 -0.4025 -0.4534 28757TIP3 H157170 8.341 1.352 11.618 0.0271 0.5698 -2.0317 28757TIP3 H257171 8.344 1.202 11.637 -0.4386 0.8516 0.8383 28758TIP3 OH257172 10.768 2.918 2.868 -0.1474 0.2891 -0.3072 28758TIP3 H157173 10.845 2.939 2.920 1.9208 -0.9036 -2.6621 28758TIP3 H257174 10.722 3.002 2.859 1.7756 1.4243 -0.1740 28759TIP3 OH257175 2.383 5.934 10.866 -0.3058 0.0036 0.0341 28759TIP3 H157176 2.471 5.944 10.903 -0.5156 0.4913 0.4052 28759TIP3 H257177 2.374 6.007 10.805 -0.4312 -0.0864 -0.0553 28760TIP3 OH257178 3.178 8.366 1.504 -0.2128 -0.1799 0.2028 28760TIP3 H157179 3.139 8.415 1.576 1.9000 1.0916 0.5689 28760TIP3 H257180 3.262 8.410 1.487 1.2585 -2.9230 -0.2948 28761TIP3 OH257181 1.790 9.597 4.691 0.1519 0.2080 -0.3069 28761TIP3 H157182 1.875 9.621 4.654 0.7637 -0.1577 0.8027 28761TIP3 H257183 1.797 9.502 4.706 -0.1473 0.3133 0.5393 28762TIP3 OH257184 10.414 2.372 12.569 -0.2310 0.1380 0.0464 28762TIP3 H157185 10.451 2.298 12.617 0.1385 0.3579 0.1000 28762TIP3 H257186 10.458 2.449 12.604 -0.9739 0.4390 0.3474 28763TIP3 OH257187 1.316 4.898 12.101 -0.1111 -0.2209 -0.1985 28763TIP3 H157188 1.359 4.982 12.083 -0.7761 0.5240 1.5447 28763TIP3 H257189 1.379 4.850 12.154 -0.6300 0.0874 0.7050 28764TIP3 OH257190 0.600 6.199 15.132 -0.7045 0.1497 -0.2479 28764TIP3 H157191 0.643 6.157 15.207 -2.2004 1.3163 1.3584 28764TIP3 H257192 0.658 6.271 15.108 -0.9446 0.7301 0.8470 28765TIP3 OH257193 6.477 4.256 5.314 -0.8518 -0.1779 0.1624 28765TIP3 H157194 6.529 4.229 5.389 0.7188 0.5954 -0.5955 28765TIP3 H257195 6.402 4.302 5.352 -0.2408 -0.0495 1.2606 28766TIP3 OH257196 2.990 6.833 13.510 -0.4623 -0.0435 -0.4780 28766TIP3 H157197 2.956 6.769 13.573 -0.4675 -0.2988 -0.7429 28766TIP3 H257198 3.028 6.902 13.565 0.1243 -0.5822 -0.1931 28767TIP3 OH257199 6.217 6.312 15.236 -0.3371 -0.2957 0.0662 28767TIP3 H157200 6.256 6.246 15.179 -0.6630 -0.1888 -0.2798 28767TIP3 H257201 6.126 6.317 15.209 -0.4260 -0.0333 0.4028 28768TIP3 OH257202 8.101 5.024 5.466 -0.2626 -0.2068 0.2012 28768TIP3 H157203 8.070 5.082 5.397 0.3075 -1.4129 -1.1134 28768TIP3 H257204 8.076 5.068 5.548 -3.6296 -0.1519 -0.7231 28769TIP3 OH257205 0.153 11.226 5.125 0.4837 -0.3650 -0.1222 28769TIP3 H157206 0.153 11.280 5.204 -0.1461 -0.3146 -0.1519 28769TIP3 H257207 0.172 11.138 5.155 0.9615 -0.2239 -0.0052 28770TIP3 OH257208 2.200 1.557 14.701 0.1522 0.8202 -0.1381 28770TIP3 H157209 2.274 1.516 14.745 -0.1528 0.4972 0.0817 28770TIP3 H257210 2.230 1.646 14.681 0.5166 0.7642 0.1508 28771TIP3 OH257211 9.146 9.691 3.943 -0.0465 0.1063 -0.0649 28771TIP3 H157212 9.126 9.607 3.985 0.0683 0.0044 -0.2087 28771TIP3 H257213 9.224 9.722 3.989 -0.1097 0.1509 0.0128 28772TIP3 OH257214 7.851 4.551 13.276 -0.0545 0.1344 0.0088 28772TIP3 H157215 7.923 4.526 13.217 -0.1551 0.4590 -0.2586 28772TIP3 H257216 7.806 4.621 13.229 0.2760 0.8769 0.7613 28773TIP3 OH257217 6.603 10.112 13.112 0.0872 -0.5937 -0.0042 28773TIP3 H157218 6.689 10.146 13.136 -0.2882 -0.3729 1.0806 28773TIP3 H257219 6.542 10.157 13.170 -0.6952 -1.2213 -0.3127 28774TIP3 OH257220 11.402 3.095 15.119 -0.5703 -0.2001 0.4866 28774TIP3 H157221 11.483 3.124 15.162 0.5373 -1.7357 -0.4662 28774TIP3 H257222 11.369 3.025 15.174 0.3305 -1.5151 -0.5932 28775TIP3 OH257223 3.157 2.383 11.672 -0.2434 -0.3599 -0.0632 28775TIP3 H157224 3.166 2.376 11.767 -0.4545 -2.0333 -0.1466 28775TIP3 H257225 3.108 2.465 11.660 2.5118 1.6092 1.0508 28776TIP3 OH257226 3.514 0.947 10.226 -0.3664 -0.9402 -0.0978 28776TIP3 H157227 3.543 0.921 10.313 1.2990 -0.1723 -0.3938 28776TIP3 H257228 3.419 0.959 10.235 0.1514 2.7774 2.6568 28777TIP3 OH257229 7.934 11.647 4.909 -0.5088 0.3963 -0.3485 28777TIP3 H157230 7.959 11.647 5.002 1.7798 0.2210 -0.8898 28777TIP3 H257231 7.857 11.703 4.905 0.2600 1.6945 1.4617 28778TIP3 OH257232 8.230 0.620 10.093 0.2219 0.0987 0.6557 28778TIP3 H157233 8.267 0.547 10.143 0.1960 0.4268 1.1539 28778TIP3 H257234 8.172 0.665 10.154 -0.8193 -0.2552 -0.0444 28779TIP3 OH257235 7.173 11.964 10.911 0.4886 -0.3274 0.3118 28779TIP3 H157236 7.216 11.879 10.919 0.2982 -0.2835 2.2729 28779TIP3 H257237 7.082 11.947 10.932 0.0547 0.0550 -1.1654 28780TIP3 OH257238 5.561 3.532 12.279 0.2298 -0.1401 0.0664 28780TIP3 H157239 5.554 3.621 12.314 -0.2449 0.0473 -0.4896 28780TIP3 H257240 5.654 3.511 12.283 0.4552 0.7025 -0.5748 28781TIP3 OH257241 10.168 2.733 11.227 -0.2025 0.9280 0.1704 28781TIP3 H157242 10.165 2.748 11.133 -0.7018 0.6929 0.1490 28781TIP3 H257243 10.121 2.651 11.241 0.5329 0.5618 0.5471 28782TIP3 OH257244 8.762 4.984 9.716 0.3465 0.6101 0.5538 28782TIP3 H157245 8.795 5.059 9.667 1.4588 0.3685 0.9174 28782TIP3 H257246 8.840 4.939 9.748 -0.3150 -0.3915 0.8194 28783TIP3 OH257247 3.344 1.796 2.011 0.2158 0.1507 0.3089 28783TIP3 H157248 3.426 1.762 2.046 -0.4172 -0.8805 0.8832 28783TIP3 H257249 3.289 1.809 2.089 -1.0982 -1.8420 -0.2001 28784TIP3 OH257250 0.459 4.374 11.635 0.1652 -0.4750 -0.2009 28784TIP3 H157251 0.478 4.384 11.728 -0.1989 1.3360 -0.2943 28784TIP3 H257252 0.541 4.397 11.592 -0.3850 1.2148 -0.3926 28785TIP3 OH257253 8.220 11.698 11.681 0.4277 0.5123 0.9418 28785TIP3 H157254 8.250 11.613 11.647 0.1030 0.6509 0.2968 28785TIP3 H257255 8.157 11.729 11.616 1.1731 1.6456 0.7344 28786TIP3 OH257256 4.689 11.063 5.189 0.6279 -0.2622 0.3130 28786TIP3 H157257 4.637 11.008 5.130 -0.8893 0.2791 1.0869 28786TIP3 H257258 4.673 11.025 5.276 1.4656 -0.0200 0.5771 28787TIP3 OH257259 1.281 0.357 12.875 -0.1063 -0.0468 -0.6756 28787TIP3 H157260 1.309 0.397 12.792 2.2688 0.1687 0.1597 28787TIP3 H257261 1.262 0.431 12.932 1.5921 -0.0740 -0.0068 28788TIP3 OH257262 11.411 10.122 1.722 0.3181 -0.2062 0.1060 28788TIP3 H157263 11.455 10.179 1.785 -1.4619 0.1794 1.0723 28788TIP3 H257264 11.358 10.063 1.776 -0.2458 -0.7366 -0.9821 28789TIP3 OH257265 12.016 10.107 9.989 -0.1582 0.4427 -0.2412 28789TIP3 H157266 12.046 10.193 10.020 1.1475 0.2279 -0.8472 28789TIP3 H257267 12.081 10.046 10.022 -0.8057 -0.2527 -0.2470 28790TIP3 OH257268 4.756 6.547 12.088 -0.1239 0.2745 -0.0150 28790TIP3 H157269 4.836 6.494 12.083 -0.2325 -0.0896 1.5398 28790TIP3 H257270 4.696 6.506 12.026 0.0354 -1.0315 0.6591 28791TIP3 OH257271 3.668 11.354 4.012 0.3826 -0.2634 0.1104 28791TIP3 H157272 3.758 11.384 4.009 0.2746 0.2485 1.3544 28791TIP3 H257273 3.616 11.433 4.028 -0.0612 -0.8240 1.6609 28792TIP3 OH257274 8.478 2.226 11.407 -0.0931 -0.4191 0.0798 28792TIP3 H157275 8.471 2.260 11.318 -0.9322 -0.7199 0.0219 28792TIP3 H257276 8.448 2.135 11.400 1.1720 -0.8916 0.4122 28793TIP3 OH257277 1.245 2.855 9.837 0.3065 -0.3570 0.1991 28793TIP3 H157278 1.276 2.787 9.897 1.6059 -1.4108 -1.5558 28793TIP3 H257279 1.182 2.811 9.781 -0.0375 0.3107 0.0521 28794TIP3 OH257280 2.559 9.775 14.835 -0.0893 0.2255 -0.2074 28794TIP3 H157281 2.566 9.807 14.925 0.2527 0.1036 -0.1867 28794TIP3 H257282 2.465 9.762 14.821 -0.2813 1.6313 -0.3671 28795TIP3 OH257283 7.794 2.327 10.196 0.0260 0.2814 -0.2570 28795TIP3 H157284 7.859 2.354 10.261 0.0250 -0.6289 0.1330 28795TIP3 H257285 7.831 2.248 10.156 -0.5993 0.0557 -0.4028 28796TIP3 OH257286 4.913 10.394 11.342 0.3061 0.4442 0.0762 28796TIP3 H157287 4.829 10.412 11.300 0.1893 -1.2803 -0.5123 28796TIP3 H257288 4.926 10.300 11.331 2.2160 0.6280 0.3560 28797TIP3 OH257289 6.381 4.301 1.654 -0.0587 -0.2268 0.3514 28797TIP3 H157290 6.396 4.211 1.624 -1.1364 -0.1842 -0.4036 28797TIP3 H257291 6.351 4.291 1.745 -0.2931 -0.6534 0.2338 28798TIP3 OH257292 1.474 9.859 5.508 0.1317 -0.0609 -0.5731 28798TIP3 H157293 1.401 9.888 5.453 0.7806 0.8311 -0.9819 28798TIP3 H257294 1.432 9.813 5.580 -0.8131 -0.0080 -1.0738 28799TIP3 OH257295 6.048 3.941 0.837 -0.2052 0.1485 0.1579 28799TIP3 H157296 6.106 3.997 0.786 -1.5404 0.8686 -0.6423 28799TIP3 H257297 6.005 3.886 0.771 -1.0604 0.2446 0.6189 28800TIP3 OH257298 7.295 5.704 2.941 -0.2649 0.1044 0.4417 28800TIP3 H157299 7.243 5.733 2.865 1.1469 1.5933 -0.0118 28800TIP3 H257300 7.236 5.646 2.989 -1.3732 -0.5268 -1.5366 28801TIP3 OH257301 0.507 6.148 4.290 -0.1693 -0.0960 0.2791 28801TIP3 H157302 0.566 6.194 4.351 -1.1473 -0.0432 1.2047 28801TIP3 H257303 0.422 6.189 4.304 -0.7680 -1.2618 0.1255 28802TIP3 OH257304 5.089 5.732 13.266 0.2837 -0.9743 0.1561 28802TIP3 H157305 5.082 5.718 13.172 -1.1692 0.4936 0.0073 28802TIP3 H257306 5.165 5.680 13.292 1.3230 -0.6342 -1.9863 28803TIP3 OH257307 4.336 9.625 10.210 0.2860 0.0489 0.4195 28803TIP3 H157308 4.377 9.607 10.294 -2.5573 -3.0650 1.4059 28803TIP3 H257309 4.378 9.564 10.149 -0.1632 -0.3762 0.5222 28804TIP3 OH257310 10.743 9.560 1.097 0.4325 -1.2152 0.2461 28804TIP3 H157311 10.656 9.541 1.131 0.5375 -2.8922 -0.3564 28804TIP3 H257312 10.731 9.567 1.002 1.2016 -3.2059 -0.0385 28805TIP3 OH257313 11.405 0.660 4.174 -0.0657 -0.2966 -0.1297 28805TIP3 H157314 11.398 0.752 4.146 3.1089 0.2635 0.5159 28805TIP3 H257315 11.404 0.611 4.092 0.9600 0.6071 -0.7217 28806TIP3 OH257316 6.002 8.228 5.320 0.5079 0.1619 0.2369 28806TIP3 H157317 6.015 8.281 5.399 1.4089 1.3719 -0.6861 28806TIP3 H257318 5.918 8.259 5.284 0.1307 -0.3432 0.6587 28807TIP3 OH257319 9.102 4.049 13.732 -0.6276 0.2170 0.2987 28807TIP3 H157320 9.120 3.960 13.762 -0.2040 0.4386 0.6981 28807TIP3 H257321 9.091 4.100 13.812 2.8120 1.3184 0.2208 28808TIP3 OH257322 3.096 0.491 14.543 0.3217 -0.5817 -0.0499 28808TIP3 H157323 3.169 0.551 14.528 0.3392 -0.6870 -0.3912 28808TIP3 H257324 3.137 0.405 14.546 0.1358 -0.7151 -0.9408 28809TIP3 OH257325 0.384 2.453 0.634 -1.1645 0.5755 -0.0593 28809TIP3 H157326 0.438 2.449 0.712 -0.3111 1.2458 -0.6014 28809TIP3 H257327 0.431 2.512 0.575 -2.1323 0.6113 -0.8162 28810TIP3 OH257328 9.122 1.511 14.524 -0.0088 0.0396 0.1149 28810TIP3 H157329 9.034 1.547 14.539 -0.7128 -0.7601 -1.7327 28810TIP3 H257330 9.152 1.556 14.445 1.0409 -0.1017 0.4233 28811TIP3 OH257331 10.169 5.244 0.250 0.6546 0.2550 -0.3238 28811TIP3 H157332 10.114 5.303 0.199 -1.1101 -1.7560 -0.8909 28811TIP3 H257333 10.233 5.210 0.187 0.5553 0.2563 -0.4260 28812TIP3 OH257334 0.793 8.279 3.644 0.6364 0.0891 0.6210 28812TIP3 H157335 0.729 8.209 3.655 -0.0413 0.4405 -0.8342 28812TIP3 H257336 0.773 8.342 3.713 -1.6679 0.9594 -0.7430 28813TIP3 OH257337 5.989 10.595 10.957 -0.1308 0.2928 -0.3104 28813TIP3 H157338 6.020 10.540 10.886 3.1226 0.7227 0.5875 28813TIP3 H257339 5.987 10.684 10.920 0.5514 0.3714 -0.1737 28814TIP3 OH257340 0.668 11.180 2.618 0.5169 -0.5531 0.4124 28814TIP3 H157341 0.677 11.275 2.614 -0.8924 -0.3580 1.4485 28814TIP3 H257342 0.698 11.157 2.706 -1.2488 -0.7868 0.9813 28815TIP3 OH257343 0.133 6.812 2.114 0.1878 0.2514 -0.8974 28815TIP3 H157344 0.134 6.884 2.051 -2.8430 -0.2560 -1.6973 28815TIP3 H257345 0.069 6.838 2.180 -0.4778 -1.3782 -0.8400 28816TIP3 OH257346 2.171 0.534 2.792 0.6480 0.4521 0.4365 28816TIP3 H157347 2.218 0.604 2.747 -0.7698 1.3750 0.3219 28816TIP3 H257348 2.212 0.528 2.878 -0.5360 2.9414 1.2696 28817TIP3 OH257349 7.456 11.655 14.657 -0.1360 -0.0149 -0.2444 28817TIP3 H157350 7.432 11.641 14.749 0.3087 -0.4358 -0.1881 28817TIP3 H257351 7.544 11.620 14.650 -0.8304 -1.7037 -1.2592 28818TIP3 OH257352 3.957 10.476 10.421 -0.1225 -0.1785 0.1630 28818TIP3 H157353 3.978 10.406 10.483 -1.4654 -1.4159 -0.6949 28818TIP3 H257354 3.939 10.552 10.476 3.3474 0.1483 1.0369 28819TIP3 OH257355 11.666 2.985 15.222 -0.2011 0.3175 -0.2163 28819TIP3 H157356 11.761 2.970 15.229 -0.4167 -0.4054 1.7085 28819TIP3 H257357 11.629 2.898 15.210 -0.7184 0.4584 0.3425 28820TIP3 OH257358 3.050 3.860 3.627 -0.4582 0.0068 -0.3220 28820TIP3 H157359 2.959 3.831 3.629 -1.0155 1.6352 -0.6360 28820TIP3 H257360 3.060 3.914 3.706 0.1873 0.0111 -0.3969 28821TIP3 OH257361 6.093 10.954 1.233 -0.2445 0.2649 -0.4132 28821TIP3 H157362 6.092 10.876 1.289 -1.7854 0.4046 -0.1957 28821TIP3 H257363 6.072 10.921 1.145 -0.0873 0.3261 -0.4731 28822TIP3 OH257364 7.808 6.075 5.054 -0.1867 0.3545 0.3859 28822TIP3 H157365 7.739 6.121 5.101 0.2972 2.5911 -0.9328 28822TIP3 H257366 7.825 5.997 5.106 -4.2935 -0.8074 0.2926 28823TIP3 OH257367 7.819 9.305 13.829 0.2014 0.1398 0.0875 28823TIP3 H157368 7.900 9.350 13.851 -0.9861 1.8082 1.3762 28823TIP3 H257369 7.817 9.229 13.886 0.7983 0.1657 0.1444 28824TIP3 OH257370 10.629 3.576 5.470 0.3635 -0.2467 0.1106 28824TIP3 H157371 10.539 3.607 5.463 0.1226 -0.6404 1.3008 28824TIP3 H257372 10.682 3.655 5.472 0.1221 -0.0188 -1.2559 28825TIP3 OH257373 11.742 1.707 10.055 0.1949 -0.7037 -0.6530 28825TIP3 H157374 11.786 1.792 10.052 -2.3437 0.8395 1.0565 28825TIP3 H257375 11.789 1.652 9.993 2.1506 1.8492 -1.5778 28826TIP3 OH257376 0.310 2.290 4.836 -0.0100 -0.4091 0.1591 28826TIP3 H157377 0.356 2.209 4.857 0.0591 -0.4193 -0.0260 28826TIP3 H257378 0.244 2.299 4.904 -1.0247 -1.4166 -0.6411 28827TIP3 OH257379 0.443 1.811 0.753 0.0716 -0.1225 0.3339 28827TIP3 H157380 0.515 1.769 0.800 0.6221 1.0484 0.5737 28827TIP3 H257381 0.471 1.902 0.742 -1.5369 0.4650 0.7749 28828TIP3 OH257382 5.706 8.475 0.503 0.2264 -0.2673 0.5538 28828TIP3 H157383 5.628 8.475 0.558 -1.3532 -0.0619 -1.5773 28828TIP3 H257384 5.710 8.387 0.466 0.1669 0.1555 -0.4759 28829TIP3 OH257385 9.939 0.924 13.883 0.9192 -0.0334 -0.4102 28829TIP3 H157386 9.895 0.928 13.798 -0.9105 0.3442 0.5044 28829TIP3 H257387 9.905 1.000 13.931 1.0396 -0.8749 1.0627 28830TIP3 OH257388 3.613 1.312 15.148 0.5425 0.2545 -0.4252 28830TIP3 H157389 3.622 1.218 15.134 0.7741 0.3295 -0.7835 28830TIP3 H257390 3.523 1.323 15.180 0.7666 -0.1723 0.3678 28831TIP3 OH257391 1.161 3.774 11.094 0.9171 -0.3943 0.1541 28831TIP3 H157392 1.175 3.776 11.189 2.3384 2.9010 0.0115 28831TIP3 H257393 1.238 3.730 11.059 1.2408 -0.0899 0.4677 28832TIP3 OH257394 3.411 2.113 2.262 0.2248 0.4012 -0.0525 28832TIP3 H157395 3.427 2.192 2.314 -0.1771 0.9041 -0.6914 28832TIP3 H257396 3.316 2.102 2.264 0.2477 0.1531 -0.2987 28833TIP3 OH257397 10.020 9.981 14.122 -0.0565 -0.1088 0.0999 28833TIP3 H157398 9.943 10.000 14.176 -1.4849 -2.0590 -1.1371 28833TIP3 H257399 9.992 10.001 14.032 0.8495 -0.8743 -0.3724 28834TIP3 OH257400 9.537 0.665 5.198 0.0757 -0.2614 -1.1302 28834TIP3 H157401 9.447 0.637 5.209 0.2614 0.0659 1.9659 28834TIP3 H257402 9.588 0.584 5.201 0.1758 -0.2104 2.2411 28835TIP3 OH257403 1.840 7.800 1.363 0.1113 0.1743 -0.2897 28835TIP3 H157404 1.926 7.790 1.404 -0.0967 0.0315 0.1120 28835TIP3 H257405 1.815 7.890 1.380 -0.7888 -0.3716 1.5068 28836TIP3 OH257406 9.870 4.723 3.948 -0.8243 0.6930 0.9636 28836TIP3 H157407 9.877 4.647 4.005 0.9673 -0.1283 -0.2756 28836TIP3 H257408 9.934 4.785 3.984 0.7830 -0.0797 -0.4581 28837TIP3 OH257409 8.439 0.349 9.402 0.1859 -0.2344 -1.0021 28837TIP3 H157410 8.444 0.400 9.483 -0.0465 -0.6079 -0.7491 28837TIP3 H257411 8.486 0.401 9.338 0.6625 -0.0957 -0.5430 28838TIP3 OH257412 5.438 1.243 0.998 0.5296 -0.1469 0.2052 28838TIP3 H157413 5.414 1.217 0.909 -1.6128 -0.8476 0.9224 28838TIP3 H257414 5.462 1.161 1.042 -1.3986 -0.3030 1.0760 28839TIP3 OH257415 7.396 2.937 14.337 -0.6555 0.3373 -0.0986 28839TIP3 H157416 7.447 2.947 14.417 1.4629 -0.9400 -1.1663 28839TIP3 H257417 7.387 3.026 14.302 1.2077 0.5962 -0.0195 28840TIP3 OH257418 2.850 10.244 1.890 -0.3501 -0.2820 -0.6713 28840TIP3 H157419 2.824 10.335 1.875 -0.0764 -0.2918 -1.2103 28840TIP3 H257420 2.940 10.239 1.859 -0.1505 -0.5864 -0.0580 28841TIP3 OH257421 5.395 2.593 13.509 0.2207 0.3077 -0.8212 28841TIP3 H157422 5.457 2.535 13.465 -0.8153 -1.3918 -0.1851 28841TIP3 H257423 5.312 2.577 13.463 -0.3587 0.3104 0.2045 28842TIP3 OH257424 8.407 7.863 13.956 0.4715 0.0408 0.1882 28842TIP3 H157425 8.487 7.873 13.905 -0.4081 1.0883 -1.0405 28842TIP3 H257426 8.391 7.949 13.994 -0.0617 -0.1645 0.4488 28843TIP3 OH257427 6.481 0.884 9.657 0.1705 0.0990 0.0297 28843TIP3 H157428 6.424 0.913 9.729 -0.8154 -0.7503 -0.3783 28843TIP3 H257429 6.506 0.964 9.613 0.8473 0.6476 1.3506 28844TIP3 OH257430 1.472 5.926 12.756 -0.0519 0.4994 -0.3822 28844TIP3 H157431 1.445 5.929 12.664 -3.1616 -0.7370 0.3797 28844TIP3 H257432 1.430 6.002 12.796 0.0471 0.1947 0.3103 28845TIP3 OH257433 10.375 2.013 11.438 0.0782 0.4680 -0.2809 28845TIP3 H157434 10.332 1.934 11.406 -2.3949 0.4334 2.6222 28845TIP3 H257435 10.432 2.040 11.367 -0.5497 -2.7281 -2.2093 28846TIP3 OH257436 4.820 1.873 2.447 -0.5480 0.1050 -0.5431 28846TIP3 H157437 4.914 1.869 2.430 -0.6305 1.6694 -1.6393 28846TIP3 H257438 4.808 1.827 2.530 0.9834 -1.2810 -1.0344 28847TIP3 OH257439 8.428 0.233 0.729 -0.5738 -0.2115 -0.5706 28847TIP3 H157440 8.506 0.179 0.747 -0.0010 0.8971 0.4446 28847TIP3 H257441 8.355 0.172 0.738 -0.0898 -0.5325 2.4059 28848TIP3 OH257442 9.011 1.309 10.307 -0.1226 0.3651 0.6991 28848TIP3 H157443 9.001 1.266 10.222 0.5455 0.3768 0.6095 28848TIP3 H257444 9.103 1.296 10.329 -0.1641 0.8488 1.1574 28849TIP3 OH257445 2.795 5.187 13.273 -0.0837 -0.1301 0.4939 28849TIP3 H157446 2.744 5.229 13.342 0.7692 0.2151 0.9329 28849TIP3 H257447 2.835 5.259 13.226 0.9891 -0.4092 0.9374 28850TIP3 OH257448 4.878 1.617 10.783 -0.1632 0.0579 0.1453 28850TIP3 H157449 4.921 1.537 10.815 1.2947 1.0436 0.7612 28850TIP3 H257450 4.861 1.600 10.691 0.9983 -0.6086 0.0408 28851TIP3 OH257451 2.053 11.306 5.051 0.0585 -0.7422 -0.2956 28851TIP3 H157452 2.031 11.213 5.063 -0.5649 -0.5966 -0.3012 28851TIP3 H257453 1.971 11.347 5.025 0.1736 -0.0597 0.3792 28852TIP3 OH257454 0.783 1.836 14.605 0.9795 -0.2677 -0.0722 28852TIP3 H157455 0.874 1.820 14.581 0.6954 -1.5752 -0.3810 28852TIP3 H257456 0.786 1.866 14.695 1.7981 0.9008 -0.4723 28853TIP3 OH257457 10.168 4.859 9.276 0.1715 0.3781 0.1232 28853TIP3 H157458 10.237 4.840 9.339 -0.1359 -1.1882 0.0064 28853TIP3 H257459 10.104 4.789 9.287 -0.1857 0.4003 -1.5055 28854TIP3 OH257460 1.142 6.770 12.100 -0.3247 -0.0115 -0.2146 28854TIP3 H157461 1.114 6.858 12.124 1.0164 0.3840 -0.0694 28854TIP3 H257462 1.065 6.732 12.058 -0.7433 1.4244 -0.8082 28855TIP3 OH257463 5.270 4.623 3.718 0.2999 -0.2767 -0.2966 28855TIP3 H157464 5.206 4.650 3.784 0.4492 -1.0944 0.2041 28855TIP3 H257465 5.292 4.703 3.672 -2.0254 -0.1398 -1.3216 28856TIP3 OH257466 1.348 10.541 12.950 -0.4931 0.6445 0.3852 28856TIP3 H157467 1.378 10.561 13.038 -0.5329 -1.6109 0.9886 28856TIP3 H257468 1.427 10.511 12.904 -0.9158 -0.6653 0.4796 28857TIP3 OH257469 7.864 4.072 1.722 0.1186 0.1430 0.6162 28857TIP3 H157470 7.921 4.069 1.645 0.2668 -0.2815 0.7420 28857TIP3 H257471 7.865 3.983 1.756 -1.9725 -0.3115 -0.3506 28858TIP3 OH257472 4.784 11.431 3.048 0.6569 0.3182 0.2067 28858TIP3 H157473 4.870 11.409 3.086 0.1562 -0.0577 1.1555 28858TIP3 H257474 4.798 11.515 3.004 1.7254 -0.1565 -0.3956 28859TIP3 OH257475 4.358 1.140 13.569 0.5959 -0.2687 0.0056 28859TIP3 H157476 4.408 1.137 13.651 0.7906 0.0470 -0.1007 28859TIP3 H257477 4.267 1.131 13.596 0.6495 -0.0262 0.2679 28860TIP3 OH257478 0.750 0.250 4.196 0.3905 0.0983 0.4642 28860TIP3 H157479 0.758 0.223 4.105 2.5661 -0.5101 0.7633 28860TIP3 H257480 0.825 0.308 4.211 0.3726 -0.2052 1.9696 28861TIP3 OH257481 1.948 8.378 9.805 0.3829 -0.5445 -0.3496 28861TIP3 H157482 1.933 8.473 9.813 0.7040 -0.6140 1.8585 28861TIP3 H257483 1.894 8.351 9.731 -1.1054 1.0768 0.0774 28862TIP3 OH257484 1.879 2.791 4.562 -0.5416 -0.3804 0.3056 28862TIP3 H157485 1.843 2.732 4.629 -2.4868 -0.7914 -1.0055 28862TIP3 H257486 1.825 2.774 4.485 -0.1872 2.0992 -0.5520 28863TIP3 OH257487 10.879 8.123 1.095 -0.0456 -0.7413 -0.1200 28863TIP3 H157488 10.815 8.055 1.072 -1.4610 0.4971 0.0324 28863TIP3 H257489 10.860 8.195 1.035 -0.0049 0.3413 1.1261 28864TIP3 OH257490 0.153 0.155 11.326 0.2909 -0.1024 0.3173 28864TIP3 H157491 0.140 0.246 11.351 -1.0834 -0.1318 -0.2300 28864TIP3 H257492 0.170 0.110 11.409 1.4057 0.6932 0.5477 28865TIP3 OH257493 2.785 6.141 1.284 -0.6858 -0.0516 0.0034 28865TIP3 H157494 2.820 6.228 1.303 0.9209 -0.5025 -0.7006 28865TIP3 H257495 2.774 6.100 1.370 -0.9676 0.6539 0.3089 28866TIP3 OH257496 5.534 9.438 1.306 -0.1093 0.3614 0.5056 28866TIP3 H157497 5.527 9.371 1.374 0.0448 1.7275 1.9248 28866TIP3 H257498 5.611 9.489 1.331 0.9352 -0.0217 -1.6058 28867TIP3 OH257499 9.525 9.262 4.401 0.5795 -0.0359 -0.4016 28867TIP3 H157500 9.546 9.171 4.378 -1.2424 -0.6026 -0.0126 28867TIP3 H257501 9.467 9.291 4.330 -0.6287 0.0530 0.5952 28868TIP3 OH257502 1.828 3.558 0.105 0.2135 -0.4151 0.0306 28868TIP3 H157503 1.830 3.651 0.084 -0.6036 -0.2711 0.5655 28868TIP3 H257504 1.899 3.520 0.052 0.6442 0.5224 -0.0798 28869TIP3 OH257505 1.478 11.836 14.662 0.2959 0.0387 -0.0962 28869TIP3 H157506 1.452 11.909 14.718 -1.0115 -1.2243 1.0321 28869TIP3 H257507 1.559 11.803 14.701 -0.6402 -0.8718 1.1612 28870TIP3 OH257508 11.795 10.429 0.740 -0.4640 -0.4460 -0.6055 28870TIP3 H157509 11.760 10.410 0.827 1.6322 -0.8479 0.2003 28870TIP3 H257510 11.880 10.470 0.756 0.0878 -0.7615 -2.4689 28871TIP3 OH257511 5.468 4.714 11.371 0.0160 -0.2028 0.8039 28871TIP3 H157512 5.532 4.747 11.434 1.6435 -0.5457 -0.5997 28871TIP3 H257513 5.451 4.789 11.313 0.6805 -0.6483 0.0039 28872TIP3 OH257514 1.449 7.100 13.602 -0.2237 -0.4780 -0.1490 28872TIP3 H157515 1.540 7.107 13.573 -0.4473 -0.7625 -0.9486 28872TIP3 H257516 1.399 7.147 13.536 -0.6428 -0.1623 0.3886 28873TIP3 OH257517 10.807 3.477 9.541 -0.0548 0.2515 -0.3364 28873TIP3 H157518 10.873 3.448 9.605 -1.3858 -0.7270 0.6490 28873TIP3 H257519 10.840 3.561 9.510 0.5500 0.9074 1.8505 28874TIP3 OH257520 9.065 9.027 11.542 -0.1611 -0.3650 0.2202 28874TIP3 H157521 9.017 9.041 11.461 -1.6032 -0.9791 0.9204 28874TIP3 H257522 9.146 9.077 11.532 -0.6070 0.0903 -1.3163 28875TIP3 OH257523 0.942 1.951 1.226 0.4622 0.5080 0.5722 28875TIP3 H157524 0.956 2.014 1.156 0.1831 0.5697 0.5689 28875TIP3 H257525 1.013 1.888 1.217 -0.3142 -0.2478 -0.6258 28876TIP3 OH257526 3.586 4.166 12.908 0.1203 -0.3504 -0.4922 28876TIP3 H157527 3.527 4.239 12.925 0.4592 -0.1370 -0.2297 28876TIP3 H257528 3.600 4.125 12.993 2.3326 1.1132 -0.0680 28877TIP3 OH257529 9.931 10.886 9.497 0.1567 -0.0790 0.1401 28877TIP3 H157530 9.839 10.889 9.526 -0.3681 -0.3770 -1.4326 28877TIP3 H257531 9.942 10.965 9.444 0.7030 -0.2606 -0.0157 28878TIP3 OH257532 8.840 11.114 11.814 -0.0207 -0.2103 0.3738 28878TIP3 H157533 8.772 11.069 11.864 -0.4153 -1.3985 -1.1549 28878TIP3 H257534 8.892 11.160 11.880 -1.0712 -0.9383 1.7635 28879TIP3 OH257535 7.065 3.795 2.065 -0.7518 -0.6934 0.2901 28879TIP3 H157536 7.030 3.873 2.022 -0.7163 -0.6050 0.4211 28879TIP3 H257537 7.160 3.802 2.055 -0.7467 -0.7030 0.3310 28880TIP3 OH257538 6.580 2.792 13.813 0.2201 -0.4205 0.2702 28880TIP3 H157539 6.570 2.708 13.768 -0.0256 0.0730 -0.6029 28880TIP3 H257540 6.545 2.857 13.753 0.2252 0.2991 1.0193 28881TIP3 OH257541 4.795 8.461 11.731 0.3870 -0.0994 -0.2863 28881TIP3 H157542 4.820 8.369 11.739 1.7022 0.2773 0.1887 28881TIP3 H257543 4.878 8.508 11.721 -0.3054 0.9730 -1.3306 28882TIP3 OH257544 11.403 4.201 13.576 0.6616 -0.0256 -0.2582 28882TIP3 H157545 11.432 4.208 13.486 -0.3291 -1.0524 -0.6810 28882TIP3 H257546 11.479 4.168 13.624 1.1665 0.4623 -0.7057 28883TIP3 OH257547 0.072 9.608 2.719 -0.0686 -0.0619 0.3840 28883TIP3 H157548 0.094 9.523 2.680 0.1225 1.0841 -2.1974 28883TIP3 H257549 12.100 9.606 2.727 -0.0306 -0.6770 0.7288 28884TIP3 OH257550 8.115 5.749 0.797 -0.0457 0.3130 -0.1145 28884TIP3 H157551 8.047 5.781 0.738 0.6683 1.3155 -0.4150 28884TIP3 H257552 8.105 5.802 0.876 -1.7883 -1.8211 1.2386 28885TIP3 OH257553 6.426 3.499 15.139 0.0424 -0.3672 0.6334 28885TIP3 H157554 6.431 3.591 15.113 -0.1263 -0.1859 1.2245 28885TIP3 H257555 6.335 3.475 15.126 -0.5739 0.3598 3.0782 28886TIP3 OH257556 6.948 3.033 13.593 0.2822 0.0029 0.1038 28886TIP3 H157557 6.950 3.063 13.502 0.1285 -4.8276 -1.7819 28886TIP3 H257558 7.040 3.027 13.618 0.4298 -0.7145 -0.5740 28887TIP3 OH257559 11.035 11.027 11.405 0.2433 0.1218 0.4880 28887TIP3 H157560 11.043 10.970 11.481 -0.2293 -0.3704 0.1782 28887TIP3 H257561 10.994 11.106 11.438 -3.4436 -1.4431 0.1686 28888TIP3 OH257562 10.290 7.877 3.378 -0.3192 -0.0404 0.2331 28888TIP3 H157563 10.308 7.785 3.400 -3.2916 -1.1983 -1.6089 28888TIP3 H257564 10.264 7.917 3.460 0.0531 -1.1059 0.8880 28889TIP3 OH257565 7.180 5.092 12.436 0.4081 0.7478 0.2518 28889TIP3 H157566 7.267 5.071 12.472 0.5016 0.0426 -0.3896 28889TIP3 H257567 7.196 5.109 12.343 -0.2484 -0.0482 -0.0072 28890TIP3 OH257568 2.895 8.968 2.831 -0.0029 0.9672 0.4612 28890TIP3 H157569 2.816 8.926 2.864 0.5980 -0.6950 -0.1099 28890TIP3 H257570 2.889 8.960 2.736 1.2455 0.0328 0.4420 28891TIP3 OH257571 10.984 1.253 3.265 0.4141 -0.1532 -0.4722 28891TIP3 H157572 11.008 1.252 3.357 0.2717 -3.2577 -0.3570 28891TIP3 H257573 10.890 1.269 3.264 0.3222 -0.6652 -0.0338 28892TIP3 OH257574 6.005 4.011 12.116 -0.7406 0.2120 0.3415 28892TIP3 H157575 5.920 4.044 12.087 -2.0108 -2.4010 0.7412 28892TIP3 H257576 6.010 3.922 12.080 2.6471 0.8193 -1.1280 28893TIP3 OH257577 4.735 9.191 0.993 -0.1310 0.1652 -0.0756 28893TIP3 H157578 4.777 9.204 1.078 0.7851 -2.5624 0.0049 28893TIP3 H257579 4.656 9.140 1.013 0.9922 -2.0440 -0.9164 28894TIP3 OH257580 0.496 3.241 12.524 -0.4313 -0.2188 -0.2486 28894TIP3 H157581 0.566 3.243 12.459 0.0465 0.4973 0.2791 28894TIP3 H257582 0.531 3.288 12.600 -0.5373 -1.9834 0.9732 28895TIP3 OH257583 5.319 3.884 14.049 -0.1897 -1.0634 0.4714 28895TIP3 H157584 5.357 3.848 14.129 0.0356 1.6335 1.6971 28895TIP3 H257585 5.226 3.895 14.069 -0.4341 -1.7904 -0.2170 28896TIP3 OH257586 0.986 4.154 15.317 0.1381 0.4242 -0.0794 28896TIP3 H157587 0.998 4.138 15.223 -1.4781 0.8838 -0.3938 28896TIP3 H257588 0.973 4.249 15.323 -0.4920 0.3043 0.5094 28897TIP3 OH257589 1.103 8.693 2.861 -0.0992 0.4377 -0.3046 28897TIP3 H157590 1.058 8.762 2.813 -0.2103 1.2089 0.8844 28897TIP3 H257591 1.195 8.720 2.863 0.3677 -0.8020 -2.1426 28898TIP3 OH257592 2.870 5.309 12.132 0.7045 -0.7604 -0.5656 28898TIP3 H157593 2.780 5.292 12.104 1.0929 -1.9581 -1.1848 28898TIP3 H257594 2.913 5.345 12.054 1.0092 -1.1542 -0.5839 28899TIP3 OH257595 1.770 0.859 1.985 -0.4315 0.4152 0.6759 28899TIP3 H157596 1.696 0.880 2.042 -1.9955 0.0666 -1.1236 28899TIP3 H257597 1.765 0.764 1.974 -0.5334 0.5434 -0.5053 28900TIP3 OH257598 3.105 2.959 5.023 -0.4742 0.1242 0.1228 28900TIP3 H157599 3.136 2.871 5.001 0.7394 0.9965 -1.9939 28900TIP3 H257600 3.028 2.973 4.968 1.2842 1.5176 -2.1770 28901TIP3 OH257601 5.602 5.296 13.235 0.0962 -0.1362 0.1193 28901TIP3 H157602 5.603 5.228 13.303 -0.4724 -0.6637 -0.3859 28901TIP3 H257603 5.655 5.260 13.164 0.0463 0.0836 -0.0313 28902TIP3 OH257604 2.872 8.838 13.686 -0.8104 0.0273 -0.5027 28902TIP3 H157605 2.943 8.899 13.666 1.3018 -1.0592 2.8128 28902TIP3 H257606 2.795 8.893 13.694 0.2914 1.7472 -1.0969 28903TIP3 OH257607 6.209 0.471 9.598 0.3249 0.2811 0.5272 28903TIP3 H157608 6.146 0.469 9.526 -0.1718 0.8720 0.9331 28903TIP3 H257609 6.212 0.563 9.625 0.4991 0.0651 1.2643 28904TIP3 OH257610 4.756 1.316 14.820 -0.2494 -0.0865 -0.7677 28904TIP3 H157611 4.728 1.239 14.870 -1.7608 0.7574 -0.2661 28904TIP3 H257612 4.820 1.281 14.758 -0.9525 -1.7741 -0.6163 28905TIP3 OH257613 4.002 7.246 13.741 0.3661 0.7501 0.5291 28905TIP3 H157614 4.068 7.186 13.776 -0.1602 -0.9513 -1.1719 28905TIP3 H257615 3.922 7.225 13.790 -0.0146 -0.5897 -0.5992 28906TIP3 OH257616 6.160 11.202 12.468 0.2558 0.4389 0.3514 28906TIP3 H157617 6.223 11.194 12.540 1.8201 3.2058 -0.5620 28906TIP3 H257618 6.132 11.112 12.452 2.7915 -0.7586 1.8565 28907TIP3 OH257619 8.596 5.209 1.494 0.0381 -0.2585 0.4328 28907TIP3 H157620 8.512 5.200 1.450 0.7136 0.4728 -1.0802 28907TIP3 H257621 8.606 5.128 1.544 -0.0496 -1.8786 -2.0324 28908TIP3 OH257622 9.857 6.007 4.594 -0.1095 0.1166 -0.8808 28908TIP3 H157623 9.770 5.972 4.580 -0.0266 -0.9838 0.9983 28908TIP3 H257624 9.914 5.953 4.539 -0.1198 -2.1571 1.1714 28909TIP3 OH257625 11.680 7.694 12.433 0.1326 -0.1122 -0.3819 28909TIP3 H157626 11.745 7.762 12.452 0.7099 -1.0383 1.1035 28909TIP3 H257627 11.701 7.666 12.344 2.8710 -1.4848 0.5807 28910TIP3 OH257628 2.042 0.058 14.663 0.1964 0.0560 -0.3812 28910TIP3 H157629 2.076 0.129 14.608 0.5442 -0.4640 -0.8585 28910TIP3 H257630 2.087 12.104 14.630 0.9186 -0.1736 1.0823 28911TIP3 OH257631 10.701 8.697 12.835 0.4788 -0.0412 -1.1589 28911TIP3 H157632 10.736 8.705 12.924 0.5820 1.1347 -1.2936 28911TIP3 H257633 10.666 8.608 12.831 -3.2751 1.0522 1.4534 28912TIP3 OH257634 10.614 1.894 14.713 0.3131 0.3272 -0.3735 28912TIP3 H157635 10.596 1.941 14.632 -1.5121 -0.3791 -0.4199 28912TIP3 H257636 10.571 1.946 14.781 1.1920 0.5111 0.0637 28913TIP3 OH257637 5.330 0.279 1.197 0.5152 0.0859 0.2908 28913TIP3 H157638 5.366 0.343 1.258 -1.0112 0.6851 0.6022 28913TIP3 H257639 5.267 0.328 1.145 0.7189 -0.7532 -0.7818 28914TIP3 OH257640 4.328 11.714 12.541 0.1857 0.2433 0.7092 28914TIP3 H157641 4.295 11.753 12.622 -0.3456 -1.1812 1.2060 28914TIP3 H257642 4.276 11.755 12.472 0.0002 0.7837 1.1686 28915TIP3 OH257643 0.847 3.742 4.938 -0.2450 -0.2685 -0.1659 28915TIP3 H157644 0.822 3.830 4.911 -1.9211 -0.4641 0.6721 28915TIP3 H257645 0.933 3.728 4.898 -0.9868 0.8448 -2.2654 28916TIP3 OH257646 11.778 9.447 3.886 0.0380 -0.0292 -0.3049 28916TIP3 H157647 11.715 9.459 3.815 -0.2147 -0.8023 -0.2152 28916TIP3 H257648 11.854 9.499 3.860 -0.7230 1.1283 -0.2944 28917TIP3 OH257649 8.632 8.097 9.881 -0.1952 0.0311 -0.0353 28917TIP3 H157650 8.661 8.187 9.896 0.7172 -0.2524 -0.0191 28917TIP3 H257651 8.709 8.052 9.847 -0.4839 -0.8667 0.4440 28918TIP3 OH257652 11.887 7.563 3.105 -0.4735 0.4652 -0.3513 28918TIP3 H157653 11.864 7.543 3.014 0.1337 2.1855 -0.9283 28918TIP3 H257654 11.971 7.519 3.119 -1.2369 -0.9876 -0.1219 28919TIP3 OH257655 8.304 7.282 11.009 -0.6986 -0.2350 -0.5856 28919TIP3 H157656 8.349 7.245 10.933 -2.1759 0.5457 -1.9046 28919TIP3 H257657 8.374 7.323 11.060 0.6818 -2.8967 -0.1613 28920TIP3 OH257658 0.302 5.440 13.509 -0.4870 -0.0903 -0.0199 28920TIP3 H157659 0.318 5.531 13.484 -2.0668 -0.2235 -1.6801 28920TIP3 H257660 0.226 5.443 13.566 0.7475 -0.2108 1.7272 28921TIP3 OH257661 12.016 9.770 14.043 -0.5361 -0.5396 -0.1542 28921TIP3 H157662 12.072 9.733 13.974 -0.0493 1.6276 -1.0001 28921TIP3 H257663 12.033 9.714 14.119 1.7621 -0.8138 -0.7714 28922TIP3 OH257664 2.350 4.865 14.069 0.0798 -0.3334 0.0470 28922TIP3 H157665 2.445 4.854 14.073 0.2797 1.3119 0.5716 28922TIP3 H257666 2.328 4.850 13.977 0.6199 -2.2003 0.1899 28923TIP3 OH257667 10.134 11.044 9.672 -0.3371 -0.5064 0.1305 28923TIP3 H157668 10.066 11.107 9.651 0.0368 -0.3371 -0.5997 28923TIP3 H257669 10.133 11.038 9.767 -1.0725 -0.1793 0.1466 28924TIP3 OH257670 5.327 1.130 3.352 -0.1257 -0.4794 -0.0267 28924TIP3 H157671 5.319 1.069 3.425 -0.7883 -0.4705 -0.0859 28924TIP3 H257672 5.319 1.216 3.392 1.1841 -0.4011 0.1080 28925TIP3 OH257673 0.534 6.607 2.348 -0.7551 -0.4530 -0.3466 28925TIP3 H157674 0.538 6.700 2.324 3.0077 -0.3114 0.1967 28925TIP3 H257675 0.539 6.607 2.443 1.0751 -1.1277 -0.3925 28926TIP3 OH257676 0.811 9.173 11.545 0.4592 -0.4754 -0.3166 28926TIP3 H157677 0.899 9.207 11.558 -0.0133 1.7662 -2.3094 28926TIP3 H257678 0.769 9.181 11.631 1.7512 -0.1753 0.3023 28927TIP3 OH257679 10.362 5.055 3.205 0.0173 -0.4049 0.1204 28927TIP3 H157680 10.429 5.118 3.230 -0.2782 0.0125 -0.1369 28927TIP3 H257681 10.410 4.973 3.194 0.8258 0.2575 -1.8658 28928TIP3 OH257682 6.056 10.966 9.964 -0.6514 0.3651 -0.1170 28928TIP3 H157683 6.073 11.032 9.896 -0.1123 -0.7061 -1.0491 28928TIP3 H257684 6.104 10.998 10.040 -0.2434 0.9719 -0.6153 28929TIP3 OH257685 11.693 2.089 1.030 -0.4010 -0.4655 -0.1777 28929TIP3 H157686 11.757 2.160 1.043 -0.3078 -0.5976 0.1020 28929TIP3 H257687 11.612 2.122 1.070 -0.2511 -0.6718 0.3013 28930TIP3 OH257688 11.108 7.702 0.869 0.2063 -0.0043 -0.5264 28930TIP3 H157689 11.126 7.754 0.791 1.2058 -1.7856 -1.5345 28930TIP3 H257690 11.037 7.643 0.843 -1.4311 1.2543 0.8293 28931TIP3 OH257691 2.350 8.464 3.788 0.4931 0.9369 -0.1893 28931TIP3 H157692 2.330 8.499 3.701 -0.6264 1.0437 0.0929 28931TIP3 H257693 2.271 8.481 3.840 1.2195 1.0819 0.9211 28932TIP3 OH257694 6.143 7.132 5.878 0.0637 -0.1399 0.3138 28932TIP3 H157695 6.070 7.116 5.818 -0.6258 0.1869 1.0473 28932TIP3 H257696 6.181 7.215 5.849 -1.5542 1.0896 1.5422 28933TIP3 OH257697 0.022 9.389 13.621 -0.1848 0.4141 0.0437 28933TIP3 H157698 0.079 9.385 13.698 0.4721 2.2335 -0.2996 28933TIP3 H257699 0.015 9.482 13.601 -1.6220 0.0838 -1.1771 28934TIP3 OH257700 5.208 4.826 2.741 -0.4200 0.2206 -0.3503 28934TIP3 H157701 5.150 4.894 2.707 0.9332 0.6309 -2.0083 28934TIP3 H257702 5.295 4.866 2.740 0.3435 -1.3517 -0.9314 28935TIP3 OH257703 1.168 5.666 10.714 -0.9357 0.1782 -0.2891 28935TIP3 H157704 1.158 5.581 10.757 -0.7943 -0.3998 -1.3849 28935TIP3 H257705 1.226 5.649 10.640 1.8074 1.8606 1.2942 28936TIP3 OH257706 10.595 9.207 10.709 0.2216 -0.2490 -0.6367 28936TIP3 H157707 10.657 9.134 10.706 -0.0671 -0.5047 -0.3961 28936TIP3 H257708 10.587 9.229 10.801 -1.1335 -1.1630 -0.5113 28937TIP3 OH257709 0.644 7.048 13.805 -0.1576 -0.3640 -0.1695 28937TIP3 H157710 0.631 7.015 13.894 1.3376 0.0206 0.2161 28937TIP3 H257711 0.692 7.130 13.816 -0.0755 -0.2374 -1.3293 28938TIP3 OH257712 8.265 11.879 14.695 -0.0231 0.5400 -0.4713 28938TIP3 H157713 8.337 11.886 14.631 -0.8785 0.2795 -1.4962 28938TIP3 H257714 8.244 11.970 14.717 1.9443 0.5995 1.4150 28939TIP3 OH257715 1.436 7.715 1.552 -0.0908 0.2827 -0.2375 28939TIP3 H157716 1.470 7.778 1.489 0.4533 -0.5273 -0.7748 28939TIP3 H257717 1.407 7.640 1.499 1.4651 -0.9120 0.5057 28940TIP3 OH257718 10.904 6.169 14.564 0.4366 -0.5338 -0.1045 28940TIP3 H157719 10.853 6.249 14.573 1.1013 0.1537 -1.9445 28940TIP3 H257720 10.989 6.198 14.530 2.4158 -1.5440 3.4678 28941TIP3 OH257721 1.529 6.500 1.569 0.2018 0.2342 0.3188 28941TIP3 H157722 1.603 6.517 1.510 0.8397 -1.5026 0.5229 28941TIP3 H257723 1.504 6.409 1.549 -1.1597 0.4306 1.0400 28942TIP3 OH257724 2.620 0.940 9.946 0.1299 0.3434 -0.4682 28942TIP3 H157725 2.577 0.998 9.883 0.8224 0.7654 -0.5637 28942TIP3 H257726 2.549 0.888 9.983 -0.1825 -0.5046 -2.2009 28943TIP3 OH257727 0.932 10.523 5.729 -0.5864 -0.1483 -0.1179 28943TIP3 H157728 0.901 10.475 5.805 -2.6023 -3.6822 -2.8964 28943TIP3 H257729 0.874 10.599 5.723 -1.5644 -0.7876 0.8707 28944TIP3 OH257730 4.109 3.148 15.397 -0.0629 -0.6129 0.5375 28944TIP3 H157731 4.132 3.056 15.385 0.2264 -0.4339 -0.3313 28944TIP3 H257732 4.144 3.170 0.023 -1.4637 -1.7101 1.4260 28945TIP3 OH257733 4.767 2.548 12.777 0.4741 -0.3451 -0.8320 28945TIP3 H157734 4.769 2.624 12.719 1.0067 1.3006 1.2253 28945TIP3 H257735 4.714 2.576 12.852 2.4632 -1.1550 0.9949 28946TIP3 OH257736 0.823 2.859 12.906 -0.2127 0.5062 0.8314 28946TIP3 H157737 0.856 2.929 12.964 0.7991 1.0169 -0.3158 28946TIP3 H257738 0.786 2.906 12.831 0.8805 -0.1762 -0.1652 28947TIP3 OH257739 4.311 3.709 14.104 0.0439 -0.4057 0.2546 28947TIP3 H157740 4.380 3.661 14.059 -0.5322 0.7915 -2.0922 28947TIP3 H257741 4.326 3.800 14.081 -2.4216 -0.1368 -0.5527 28948TIP3 OH257742 4.625 8.076 14.182 0.2541 0.3704 -0.2553 28948TIP3 H157743 4.668 8.125 14.252 -0.1092 2.5102 -1.4346 28948TIP3 H257744 4.582 8.143 14.129 -0.2741 -1.2538 -1.9927 28949TIP3 OH257745 0.156 0.406 0.649 -0.6457 -0.2821 -0.4274 28949TIP3 H157746 0.072 0.361 0.654 -1.6844 1.3646 -1.9461 28949TIP3 H257747 0.177 0.410 0.556 0.9900 -0.3976 -0.1034 28950TIP3 OH257748 6.277 7.635 12.816 0.0396 0.1249 -0.6923 28950TIP3 H157749 6.255 7.542 12.811 -1.4614 0.5123 -2.7327 28950TIP3 H257750 6.371 7.638 12.795 0.3991 -0.9955 0.6280 28951TIP3 OH257751 5.046 2.866 0.085 -0.1137 -0.0655 -0.2102 28951TIP3 H157752 5.010 2.954 0.086 3.0278 1.3464 0.9090 28951TIP3 H257753 5.080 2.854 15.457 -0.7067 -0.2600 -0.4174 28952TIP3 OH257754 5.896 11.492 2.175 -0.1937 -0.2380 -0.2303 28952TIP3 H157755 5.832 11.469 2.107 -0.3196 -0.1815 -0.1316 28952TIP3 H257756 5.980 11.463 2.140 -0.2829 -0.3768 -0.3306 28953TIP3 OH257757 11.951 0.090 4.956 0.5587 0.0132 -0.0552 28953TIP3 H157758 12.025 0.038 4.985 0.8759 1.5611 2.1487 28953TIP3 H257759 11.878 0.061 5.012 -0.3774 -0.9727 -1.6946 28954TIP3 OH257760 5.144 0.447 12.626 0.4794 0.1285 -0.3283 28954TIP3 H157761 5.059 0.458 12.583 -1.4716 -3.0400 2.2690 28954TIP3 H257762 5.202 0.416 12.556 -1.1957 -0.0711 -1.6993 28955TIP3 OH257763 11.924 5.287 12.548 0.4146 -0.0428 0.3925 28955TIP3 H157764 11.849 5.329 12.507 0.5841 1.7951 1.8096 28955TIP3 H257765 12.000 5.335 12.514 0.5713 1.3716 2.5495 28956TIP3 OH257766 7.002 1.192 12.664 0.1224 0.0849 0.2457 28956TIP3 H157767 6.923 1.162 12.709 -0.2543 0.0451 -0.4247 28956TIP3 H257768 6.982 1.281 12.636 -0.5263 -0.6469 -1.7983 28957TIP3 OH257769 3.863 9.669 6.084 -0.3305 0.0152 0.1251 28957TIP3 H157770 3.948 9.625 6.087 -0.2492 0.2256 0.9870 28957TIP3 H257771 3.850 9.704 6.172 -0.4087 1.6799 -0.5144 28958TIP3 OH257772 11.506 8.543 1.584 -0.8123 0.3406 0.1627 28958TIP3 H157773 11.415 8.544 1.554 0.1460 -0.9198 -3.1914 28958TIP3 H257774 11.523 8.452 1.607 -0.5304 0.6881 1.3925 28959TIP3 OH257775 10.135 5.029 4.900 -0.4677 0.0173 0.3833 28959TIP3 H157776 10.229 5.019 4.883 -0.4826 1.3367 -0.6466 28959TIP3 H257777 10.099 4.942 4.884 0.2854 0.0013 -1.5254 28960TIP3 OH257778 9.706 8.915 4.117 -0.3083 0.0386 0.0037 28960TIP3 H157779 9.746 8.829 4.130 0.1284 0.3099 0.5006 28960TIP3 H257780 9.769 8.962 4.063 0.1023 0.4932 0.8518 28961TIP3 OH257781 9.073 10.691 10.887 0.0873 0.0452 0.4800 28961TIP3 H157782 9.034 10.751 10.951 1.3238 -1.7139 3.0385 28961TIP3 H257783 9.155 10.662 10.928 1.9621 0.2296 -2.7695 28962TIP3 OH257784 8.444 4.701 12.171 -0.2083 0.4798 0.2461 28962TIP3 H157785 8.427 4.766 12.239 0.3008 -0.0324 0.8743 28962TIP3 H257786 8.402 4.737 12.093 -0.0504 1.4948 0.6106 28963TIP3 OH257787 6.257 7.557 14.880 -0.2069 -0.4495 0.4809 28963TIP3 H157788 6.277 7.650 14.892 0.7785 -0.4778 -0.7507 28963TIP3 H257789 6.164 7.556 14.858 0.0625 0.4000 -0.8325 28964TIP3 OH257790 7.995 2.668 2.602 -0.1587 -0.0083 0.2177 28964TIP3 H157791 8.018 2.632 2.687 0.0307 -0.2097 0.0836 28964TIP3 H257792 8.029 2.604 2.539 0.0220 0.3163 -0.0183 28965TIP3 OH257793 6.370 4.106 10.475 -0.5814 0.1643 -0.0294 28965TIP3 H157794 6.365 4.011 10.491 -0.6114 -0.1635 -1.7943 28965TIP3 H257795 6.463 4.126 10.479 -0.6562 0.3216 1.5695 28966TIP3 OH257796 4.022 7.421 0.179 -0.2384 0.5592 -0.5392 28966TIP3 H157797 4.014 7.356 0.248 0.2943 1.1327 0.0665 28966TIP3 H257798 4.072 7.376 0.110 -1.8584 -0.4488 -1.1379 28967TIP3 OH257799 8.645 10.603 4.878 -0.3238 -0.0904 0.2913 28967TIP3 H157800 8.571 10.626 4.822 -0.1739 0.5400 0.3373 28967TIP3 H257801 8.626 10.646 4.961 1.0369 1.8205 -0.3066 28968TIP3 OH257802 10.089 2.570 14.583 -0.3767 -0.3277 -0.0976 28968TIP3 H157803 10.089 2.542 14.675 -0.6749 -0.3788 -0.1103 28968TIP3 H257804 10.020 2.636 14.579 0.3246 0.4118 -0.0743 28969TIP3 OH257805 0.811 5.160 14.618 0.4974 -0.6146 0.4553 28969TIP3 H157806 0.808 5.128 14.528 1.3395 -0.5277 0.3914 28969TIP3 H257807 0.826 5.254 14.609 -0.6049 -0.4010 0.6720 28970TIP3 OH257808 7.011 2.233 13.987 -0.2924 -0.2327 0.0732 28970TIP3 H157809 6.954 2.261 14.059 -0.3201 1.8244 -0.6676 28970TIP3 H257810 7.099 2.260 14.014 0.1198 -1.9298 0.5027 28971TIP3 OH257811 10.676 0.598 15.069 -0.9380 0.3924 -0.3988 28971TIP3 H157812 10.665 0.594 14.974 1.5137 1.2963 -0.8034 28971TIP3 H257813 10.770 0.586 15.082 -1.0869 1.2872 1.8495 28972TIP3 OH257814 0.840 8.540 1.243 -0.5543 0.1412 -0.3505 28972TIP3 H157815 0.832 8.447 1.263 -1.2879 -0.0850 -1.6108 28972TIP3 H257816 0.918 8.545 1.187 0.1101 0.4507 0.5712 28973TIP3 OH257817 7.408 11.253 15.066 0.3866 0.0339 0.0384 28973TIP3 H157818 7.362 11.324 15.022 1.1730 0.8320 0.4697 28973TIP3 H257819 7.442 11.293 15.146 2.3680 -0.3419 -0.5671 28974TIP3 OH257820 10.625 12.093 13.261 0.0518 0.0769 0.4191 28974TIP3 H157821 10.704 0.022 13.274 -0.1203 0.3754 0.2824 28974TIP3 H257822 10.560 0.032 13.228 -0.6022 0.0914 1.6612 28975TIP3 OH257823 6.996 4.921 0.169 0.1930 0.5604 -0.2453 28975TIP3 H157824 6.959 4.965 0.092 -0.7278 -2.0639 -1.4499 28975TIP3 H257825 6.943 4.951 0.242 -0.3694 1.4331 -0.9854 28976TIP3 OH257826 3.682 0.976 2.884 0.3347 0.2863 -0.4574 28976TIP3 H157827 3.625 0.914 2.930 -0.2239 1.7341 0.9295 28976TIP3 H257828 3.766 0.971 2.930 0.3320 0.4458 -0.4330 28977TIP3 OH257829 2.786 4.510 11.936 0.6495 -0.1724 0.3580 28977TIP3 H157830 2.841 4.453 11.990 1.4887 0.5573 0.3034 28977TIP3 H257831 2.848 4.565 11.888 -0.0992 -0.1979 -0.6905 28978TIP3 OH257832 10.314 0.670 4.960 -0.2304 0.1137 -0.2853 28978TIP3 H157833 10.264 0.711 4.890 -0.0305 -1.1832 -1.2175 28978TIP3 H257834 10.288 0.717 5.039 -3.8837 -1.2683 -0.4804 28979TIP3 OH257835 6.572 2.079 4.371 0.5865 -0.2988 0.3283 28979TIP3 H157836 6.627 2.155 4.350 -0.6727 0.6546 0.3588 28979TIP3 H257837 6.547 2.093 4.462 -0.6981 -0.0532 -0.0426 28980TIP3 OH257838 7.195 10.802 2.609 0.0845 0.4700 0.4403 28980TIP3 H157839 7.199 10.828 2.701 0.1033 -1.8404 1.1657 28980TIP3 H257840 7.231 10.713 2.608 -0.3899 0.2526 -1.7188 28981TIP3 OH257841 2.085 4.165 4.975 0.1511 -0.3116 0.7354 28981TIP3 H157842 1.995 4.190 4.997 -0.3711 -2.5601 1.3397 28981TIP3 H257843 2.077 4.124 4.889 -0.0166 -3.4077 2.1090 28982TIP3 OH257844 11.738 8.990 15.413 -0.1393 -0.5059 0.4603 28982TIP3 H157845 11.698 9.056 15.356 -0.4255 -1.3800 -0.3852 28982TIP3 H257846 11.776 8.927 15.352 1.1418 -0.5238 1.2541 28983TIP3 OH257847 0.024 9.351 2.657 -0.2975 -0.4316 -0.1126 28983TIP3 H157848 0.035 9.261 2.626 0.3200 -0.3057 -0.2791 28983TIP3 H257849 12.053 9.362 2.665 -0.4076 -0.9109 -0.6447 28984TIP3 OH257850 6.753 4.310 14.720 0.0470 -0.1353 0.0343 28984TIP3 H157851 6.807 4.231 14.732 -0.1548 -0.1860 0.6380 28984TIP3 H257852 6.813 4.373 14.680 -0.0903 -0.9442 -1.5034 28985TIP3 OH257853 3.088 0.319 11.876 -0.1237 -0.2138 -0.0810 28985TIP3 H157854 3.102 0.348 11.967 -0.4538 -0.1664 -0.0416 28985TIP3 H257855 2.993 0.309 11.869 -0.0580 -0.7850 -0.2491 28986TIP3 OH257856 5.707 3.161 1.376 0.2663 -0.4682 0.0415 28986TIP3 H157857 5.709 3.181 1.470 -0.5803 0.6665 -0.1604 28986TIP3 H257858 5.631 3.210 1.343 0.7265 -0.6235 -1.2832 28987TIP3 OH257859 6.280 6.489 1.352 -0.3225 -0.4943 0.1906 28987TIP3 H157860 6.206 6.503 1.411 0.9385 1.0312 1.5231 28987TIP3 H257861 6.333 6.422 1.395 0.4012 0.3460 0.6576 28988TIP3 OH257862 11.447 10.782 14.051 -0.0179 0.4178 -0.1897 28988TIP3 H157863 11.398 10.703 14.075 0.8626 0.1502 0.7615 28988TIP3 H257864 11.502 10.800 14.127 -0.7417 2.3979 -0.0808 28989TIP3 OH257865 2.013 4.157 14.643 0.3956 0.2451 0.1822 28989TIP3 H157866 1.929 4.182 14.683 1.1009 0.3856 1.6614 28989TIP3 H257867 2.021 4.213 14.566 0.2719 2.0492 1.4171 28990TIP3 OH257868 9.101 2.901 9.799 -0.7488 -0.1332 0.1691 28990TIP3 H157869 9.160 2.826 9.787 0.7496 0.4599 3.0191 28990TIP3 H257870 9.035 2.870 9.861 -0.5648 0.6671 0.7748 28991TIP3 OH257871 4.218 0.863 3.316 -0.2758 0.1193 0.0687 28991TIP3 H157872 4.125 0.870 3.335 -0.1847 2.2407 -0.0020 28991TIP3 H257873 4.222 0.821 3.231 -1.2188 0.6010 -0.2287 28992TIP3 OH257874 11.630 6.631 1.504 -0.4692 0.1895 -0.1444 28992TIP3 H157875 11.650 6.668 1.418 -2.9548 1.9711 -0.0595 28992TIP3 H257876 11.711 6.586 1.531 1.0362 1.3360 -2.4735 28993TIP3 OH257877 2.638 8.894 11.355 -0.1468 0.5437 -0.4569 28993TIP3 H157878 2.710 8.940 11.313 1.3241 -0.3880 0.9444 28993TIP3 H257879 2.663 8.802 11.351 -0.6484 0.3072 1.1086 28994TIP3 OH257880 2.435 11.131 14.411 0.0058 0.5984 -0.6793 28994TIP3 H157881 2.460 11.111 14.501 -0.9818 1.3780 -0.2108 28994TIP3 H257882 2.343 11.158 14.417 0.1783 1.5110 -1.7895 28995TIP3 OH257883 4.806 8.596 10.986 0.2644 0.2347 -0.0253 28995TIP3 H157884 4.873 8.540 11.024 -1.0619 -2.7081 -1.6956 28995TIP3 H257885 4.852 8.647 10.919 0.9584 -1.3180 -0.7568 28996TIP3 OH257886 4.697 0.251 1.772 0.7773 0.7969 0.1521 28996TIP3 H157887 4.680 0.345 1.767 -0.9034 0.4857 -0.5350 28996TIP3 H257888 4.736 0.229 1.688 -1.4562 0.4325 -0.8552 28997TIP3 OH257889 10.133 7.359 0.974 -0.3494 0.4344 -0.2913 28997TIP3 H157890 10.057 7.335 1.027 -1.6011 -1.6834 -2.7925 28997TIP3 H257891 10.097 7.409 0.901 1.0397 1.5221 -0.2776 28998TIP3 OH257892 1.569 0.795 4.946 -0.2991 0.6509 -0.1920 28998TIP3 H157893 1.523 0.747 4.877 -0.8944 1.9840 -0.7691 28998TIP3 H257894 1.500 0.824 5.006 0.3304 -1.5217 1.6957 28999TIP3 OH257895 6.993 0.616 3.427 -0.1157 0.7100 -0.2147 28999TIP3 H157896 6.947 0.544 3.384 0.4117 0.2007 0.0685 28999TIP3 H257897 7.086 0.592 3.421 0.1290 1.7220 -0.7755 29000TIP3 OH257898 5.913 10.102 1.858 -0.2034 -0.1777 0.7445 29000TIP3 H157899 5.858 10.058 1.794 0.8577 -0.0389 -0.2940 29000TIP3 H257900 5.996 10.117 1.813 -0.2559 2.2103 1.3126 29001TIP3 OH257901 9.274 11.300 12.046 0.0535 0.1890 -0.0771 29001TIP3 H157902 9.282 11.388 12.009 0.5955 0.4084 0.5491 29001TIP3 H257903 9.354 11.289 12.098 -0.5318 -0.2493 0.7478 29002TIP3 OH257904 5.429 8.727 12.141 -0.0634 -0.2711 -0.0114 29002TIP3 H157905 5.480 8.801 12.110 0.9683 -0.6051 0.8282 29002TIP3 H257906 5.360 8.716 12.075 -0.0952 1.2668 -0.2691 29003TIP3 OH257907 0.830 8.636 0.573 0.1421 -0.6100 0.5774 29003TIP3 H157908 0.908 8.690 0.577 -0.0680 -0.2794 0.2908 29003TIP3 H257909 0.846 8.565 0.635 0.0123 0.3093 1.6986 29004TIP3 OH257910 0.978 4.513 1.119 0.5119 0.0294 0.1567 29004TIP3 H157911 1.070 4.520 1.147 0.5068 -0.7498 0.3851 29004TIP3 H257912 0.933 4.581 1.169 1.0666 0.8657 -0.4409 29005TIP3 OH257913 3.805 6.851 12.045 0.1004 0.0794 0.1825 29005TIP3 H157914 3.735 6.835 11.982 -0.6644 0.0317 1.0238 29005TIP3 H257915 3.857 6.922 12.007 -1.4147 1.3173 0.3278 29006TIP3 OH257916 4.886 8.851 5.869 -0.1705 0.0794 -0.0975 29006TIP3 H157917 4.868 8.760 5.846 -0.8228 -0.2918 1.6771 29006TIP3 H257918 4.943 8.883 5.799 -0.5382 -1.4542 -1.1520 29007TIP3 OH257919 7.887 8.123 4.465 0.4256 0.2024 0.0261 29007TIP3 H157920 7.908 8.107 4.373 1.6255 0.4596 0.2410 29007TIP3 H257921 7.972 8.138 4.507 -0.0096 -1.0413 1.4087 29008TIP3 OH257922 5.260 9.972 2.300 -0.2907 0.1863 -0.1583 29008TIP3 H157923 5.312 10.048 2.327 -0.0062 0.8247 -2.2818 29008TIP3 H257924 5.173 10.008 2.284 -0.5976 -0.2815 0.4334 29009TIP3 OH257925 2.660 9.786 13.294 -0.2474 -0.1554 -0.0476 29009TIP3 H157926 2.618 9.785 13.380 0.5255 0.2896 0.3489 29009TIP3 H257927 2.740 9.735 13.306 1.2668 2.1288 0.2798 29010TIP3 OH257928 0.016 6.883 1.482 -0.1716 -0.0306 0.0709 29010TIP3 H157929 12.054 6.899 1.442 -0.0264 -1.5689 -0.9265 29010TIP3 H257930 0.074 6.868 1.408 0.0498 -3.2992 0.7708 29011TIP3 OH257931 1.537 4.801 0.169 0.8675 0.1764 -0.7571 29011TIP3 H157932 1.574 4.889 0.179 -0.2022 0.3498 4.2611 29011TIP3 H257933 1.443 4.815 0.157 0.6408 -0.1812 0.4143 29012TIP3 OH257934 2.435 9.981 12.217 -0.3365 0.4522 -0.5847 29012TIP3 H157935 2.498 9.989 12.146 -0.2550 0.6918 -0.4873 29012TIP3 H257936 2.470 9.911 12.273 -0.0911 0.6740 -0.4624 29013TIP3 OH257937 6.643 1.664 14.401 -0.2831 0.0982 -0.2121 29013TIP3 H157938 6.725 1.694 14.441 0.5151 1.4281 -2.6739 29013TIP3 H257939 6.669 1.626 14.318 -2.0083 -1.3834 -0.1441 29014TIP3 OH257940 11.919 5.170 3.248 0.1761 0.4697 -0.0263 29014TIP3 H157941 11.944 5.082 3.278 1.3603 0.4789 -0.9004 29014TIP3 H257942 11.884 5.155 3.160 0.9877 0.9400 -0.4329 29015TIP3 OH257943 5.580 0.113 6.071 0.1039 0.1290 -0.5696 29015TIP3 H157944 5.498 0.152 6.041 -0.0038 -0.4749 -1.0713 29015TIP3 H257945 5.634 0.106 5.992 -0.7516 -2.8890 -0.9954 29016TIP3 OH257946 8.985 7.993 14.746 -0.5505 -0.0387 0.2914 29016TIP3 H157947 8.953 8.036 14.667 -0.3005 1.0264 0.7523 29016TIP3 H257948 8.917 8.007 14.812 -0.1707 0.2357 0.6314 29017TIP3 OH257949 5.398 4.117 12.060 0.1089 -0.2000 0.0177 29017TIP3 H157950 5.357 4.130 11.974 1.1008 -1.4355 -0.6627 29017TIP3 H257951 5.334 4.066 12.109 0.4173 -1.3347 -0.7301 29018TIP3 OH257952 4.926 5.847 12.097 0.9987 0.0771 -0.2354 29018TIP3 H157953 4.893 5.810 12.179 0.6207 1.0223 0.0461 29018TIP3 H257954 4.863 5.915 12.074 0.5226 -0.8583 -1.8726 29019TIP3 OH257955 8.514 0.138 1.490 -0.3625 -0.1007 0.0716 29019TIP3 H157956 8.596 0.136 1.540 -0.3150 1.4930 0.1232 29019TIP3 H257957 8.485 0.047 1.487 1.4567 -0.7120 -0.0431 29020TIP3 OH257958 4.577 0.539 13.140 0.2570 0.7942 -0.2334 29020TIP3 H157959 4.552 0.569 13.228 -1.0380 1.0726 -0.6657 29020TIP3 H257960 4.498 0.495 13.108 1.6722 -2.0369 -0.1130 29021TIP3 OH257961 8.714 11.274 5.963 -0.9192 -0.8471 0.0459 29021TIP3 H157962 8.789 11.332 5.968 -1.7947 0.2863 0.5739 29021TIP3 H257963 8.751 11.189 5.940 0.6548 -0.5747 1.3461 29022TIP3 OH257964 10.831 11.348 10.521 0.3920 -0.4124 0.0377 29022TIP3 H157965 10.764 11.329 10.455 2.2668 -0.2090 -2.0595 29022TIP3 H257966 10.881 11.267 10.528 1.4653 0.1786 -0.4081 29023TIP3 OH257967 4.537 1.418 13.529 -0.8550 -0.4493 -0.1044 29023TIP3 H157968 4.459 1.365 13.545 -0.7124 -0.4876 0.4662 29023TIP3 H257969 4.597 1.394 13.599 -0.1078 -0.8383 -0.8546 29024TIP3 OH257970 10.522 8.733 4.995 -0.2591 -0.2698 -0.2553 29024TIP3 H157971 10.552 8.693 5.076 0.7835 1.3017 0.1854 29024TIP3 H257972 10.517 8.826 5.015 -0.3874 0.1036 -1.8800 29025TIP3 OH257973 7.402 1.623 0.671 -1.1833 -0.0817 0.2000 29025TIP3 H157974 7.344 1.615 0.747 -2.2864 0.5130 -0.5624 29025TIP3 H257975 7.397 1.538 0.628 -3.3311 0.6613 -1.1343 29026TIP3 OH257976 9.116 3.141 11.797 -0.2393 0.7876 0.4001 29026TIP3 H157977 9.058 3.211 11.826 -0.9874 0.5297 -0.4059 29026TIP3 H257978 9.152 3.173 11.714 0.8677 0.9851 0.9362 29027TIP3 OH257979 3.193 0.228 4.323 -0.1795 0.1697 0.0046 29027TIP3 H157980 3.194 0.279 4.242 -1.3854 0.8899 0.4129 29027TIP3 H257981 3.104 0.194 4.329 0.1542 -0.6269 0.5768 29028TIP3 OH257982 5.866 5.549 1.701 -0.0909 0.0920 0.6717 29028TIP3 H157983 5.913 5.622 1.742 1.7085 -1.5251 1.6404 29028TIP3 H257984 5.927 5.475 1.706 -1.5237 -1.2953 -1.0222 29029TIP3 OH257985 2.579 0.801 11.294 1.1911 0.3298 0.1744 29029TIP3 H157986 2.596 0.737 11.364 -1.1499 1.5665 2.0201 29029TIP3 H257987 2.606 0.885 11.332 -0.7344 1.1097 -0.0940 29030TIP3 OH257988 10.321 3.474 5.553 -0.7208 -0.4882 -0.3513 29030TIP3 H157989 10.264 3.401 5.575 -0.3672 -0.6213 0.1604 29030TIP3 H257990 10.312 3.534 5.627 -1.4521 0.2706 -1.0325 29031TIP3 OH257991 3.496 8.246 0.489 0.0619 0.2167 -0.3392 29031TIP3 H157992 3.465 8.228 0.401 -0.6490 -0.6184 0.0704 29031TIP3 H257993 3.520 8.339 0.488 1.0181 -0.0246 -1.6816 29032TIP3 OH257994 10.683 11.053 13.913 0.0511 0.8180 -0.4348 29032TIP3 H157995 10.688 11.079 14.005 -1.0068 -0.2622 -0.0429 29032TIP3 H257996 10.634 10.971 13.914 0.0357 0.7785 -1.9673 29033TIP3 OH257997 0.311 6.811 3.733 -0.2014 0.0465 0.4497 29033TIP3 H157998 0.235 6.834 3.681 -0.1590 0.0131 0.3732 29033TIP3 H257999 0.385 6.851 3.687 -0.5290 3.2703 2.4416 29034TIP3 OH258000 7.899 4.149 3.819 -0.3151 0.3927 -0.1356 29034TIP3 H158001 7.873 4.065 3.782 -1.6160 1.2542 -1.2621 29034TIP3 H258002 7.868 4.146 3.910 1.1938 -0.9864 0.3776 29035TIP3 OH258003 8.785 2.722 5.203 0.0075 -0.2211 0.1816 29035TIP3 H158004 8.709 2.766 5.162 -0.6077 0.2220 1.7341 29035TIP3 H258005 8.752 2.636 5.227 1.2448 -1.7405 -2.9543 29036TIP3 OH258006 4.439 7.677 1.061 -0.4611 -0.3219 0.4432 29036TIP3 H158007 4.460 7.584 1.061 -0.3151 -0.2888 0.8436 29036TIP3 H258008 4.343 7.680 1.068 -0.5799 -0.4594 -0.8613 29037TIP3 OH258009 3.964 11.197 0.172 -0.7396 -0.6103 0.6191 29037TIP3 H158010 3.992 11.185 0.082 1.2383 1.1123 0.9157 29037TIP3 H258011 3.874 11.229 0.166 -0.9037 -1.2847 -0.6833 29038TIP3 OH258012 6.004 5.637 10.254 -0.1479 -0.1939 0.3519 29038TIP3 H158013 5.998 5.544 10.236 0.5465 0.1099 -1.7561 29038TIP3 H258014 5.914 5.665 10.269 -0.7455 -0.6981 -1.9965 29039TIP3 OH258015 8.420 5.364 15.281 0.0429 -0.1897 0.2302 29039TIP3 H158016 8.344 5.377 15.338 1.1353 -0.6275 1.8752 29039TIP3 H258017 8.422 5.270 15.265 -0.2394 -0.0714 -0.5315 29040TIP3 OH258018 9.303 1.921 10.231 -0.1793 -0.1358 -0.7401 29040TIP3 H158019 9.276 2.000 10.278 0.9073 0.1930 -0.6426 29040TIP3 H258020 9.270 1.849 10.284 -1.6315 0.2392 -1.0976 29041TIP3 OH258021 2.164 2.244 13.560 -0.0220 -0.1235 0.0688 29041TIP3 H158022 2.254 2.247 13.528 0.5244 -0.1220 1.4948 29041TIP3 H258023 2.126 2.168 13.518 1.6052 -1.9591 1.6701 29042TIP3 OH258024 2.146 7.879 12.914 -0.6402 0.1773 0.0450 29042TIP3 H158025 2.210 7.807 12.920 -0.1673 0.5492 -0.4523 29042TIP3 H258026 2.195 7.957 12.939 -0.0688 0.9354 -2.9676 29043TIP3 OH258027 9.088 5.793 4.101 -0.1746 0.2246 0.2715 29043TIP3 H158028 9.096 5.713 4.050 0.5753 0.1825 0.4461 29043TIP3 H258029 9.018 5.842 4.057 -0.0214 -0.1192 -0.3728 29044TIP3 OH258030 6.717 5.315 13.235 0.6774 0.4887 -0.0293 29044TIP3 H158031 6.777 5.253 13.276 -0.3852 0.0769 0.9571 29044TIP3 H258032 6.678 5.267 13.162 -0.3099 -0.1193 0.8665 29045TIP3 OH258033 6.475 10.200 5.689 -0.4892 -0.0308 -0.2260 29045TIP3 H158034 6.470 10.262 5.762 1.0058 -1.3850 1.1028 29045TIP3 H258035 6.419 10.127 5.715 0.4145 -0.7255 -0.1831 29046TIP3 OH258036 8.530 4.352 1.678 0.3486 0.6332 0.5881 29046TIP3 H158037 8.597 4.298 1.637 -1.2224 0.4210 -1.9173 29046TIP3 H258038 8.542 4.439 1.640 -1.1472 0.4317 -0.4367 29047TIP3 OH258039 11.883 7.347 0.959 0.0887 -0.3388 0.1734 29047TIP3 H158040 11.897 7.435 0.924 3.6209 -0.8681 -0.1125 29047TIP3 H258041 11.921 7.289 0.893 2.0122 -1.7255 2.3583 29048TIP3 OH258042 7.132 5.372 11.114 -0.2703 0.1159 -0.5216 29048TIP3 H158043 7.203 5.422 11.153 -0.9668 0.6613 0.0852 29048TIP3 H258044 7.066 5.367 11.183 -0.7129 -0.6110 -0.9795 29049TIP3 OH258045 6.074 11.756 1.548 -0.4485 -0.1067 0.3723 29049TIP3 H158046 6.047 11.703 1.473 0.5524 -0.8615 0.5203 29049TIP3 H258047 6.011 11.734 1.617 -1.4177 0.6437 -0.2441 29050TIP3 OH258048 10.052 5.450 0.987 0.0573 -0.3598 -0.2172 29050TIP3 H158049 10.137 5.426 0.948 0.2831 0.9638 -0.5816 29050TIP3 H258050 9.987 5.412 0.928 0.3976 -0.8340 -0.2905 29051TIP3 OH258051 5.752 7.692 14.688 -0.0757 0.2424 0.1063 29051TIP3 H158052 5.770 7.686 14.782 1.1026 -0.6881 -0.1488 29051TIP3 H258053 5.732 7.602 14.662 3.1090 -0.2337 -1.1335 29052TIP3 OH258054 7.291 10.142 5.351 0.2275 -0.4237 0.1053 29052TIP3 H158055 7.239 10.199 5.293 0.6805 -1.2550 -1.1782 29052TIP3 H258056 7.360 10.199 5.385 -0.0920 0.1065 -0.1154 29053TIP3 OH258057 11.987 3.425 3.365 0.4737 -0.1963 0.0945 29053TIP3 H158058 11.976 3.474 3.446 1.6871 0.8557 -0.3524 29053TIP3 H258059 11.903 3.381 3.352 0.4136 -0.7684 2.1578 29054TIP3 OH258060 1.378 1.818 15.443 0.2038 -0.8261 0.4307 29054TIP3 H158061 1.403 1.886 0.044 0.4109 -2.0051 1.6786 29054TIP3 H258062 1.302 1.775 0.022 -1.0452 -0.2430 -1.1660 29055TIP3 OH258063 0.621 2.332 0.852 0.3157 -0.3481 0.2970 29055TIP3 H158064 0.669 2.411 0.828 1.2745 -1.3754 -1.3157 29055TIP3 H258065 0.632 2.326 0.947 0.0430 1.5390 0.4885 29056TIP3 OH258066 6.117 8.900 11.048 -0.2107 0.0084 0.1390 29056TIP3 H158067 6.130 8.898 10.953 -0.5148 1.8422 0.0148 29056TIP3 H258068 6.022 8.891 11.059 -0.2849 0.7692 0.1905 29057TIP3 OH258069 1.936 6.466 14.586 0.3273 0.4040 0.1271 29057TIP3 H158070 1.977 6.548 14.560 0.8751 -0.1450 -0.7841 29057TIP3 H258071 2.000 6.425 14.644 0.3615 0.2935 0.0111 29058TIP3 OH258072 11.566 2.497 13.909 0.2501 -0.0207 0.1760 29058TIP3 H158073 11.524 2.441 13.843 1.4788 -1.1733 0.3304 29058TIP3 H258074 11.527 2.583 13.895 -0.1672 -0.4315 -1.4666 29059TIP3 OH258075 6.168 11.747 11.050 -0.1453 0.1092 -0.8532 29059TIP3 H158076 6.145 11.818 10.991 0.6721 -1.4089 -3.1717 29059TIP3 H258077 6.262 11.755 11.062 -0.5370 1.5496 1.9752 29060TIP3 OH258078 9.754 5.213 13.658 0.0782 0.6417 0.0594 29060TIP3 H158079 9.759 5.286 13.719 0.0534 0.5950 0.1172 29060TIP3 H258080 9.762 5.135 13.713 0.7746 0.6147 -0.0704 29061TIP3 OH258081 2.896 12.013 14.298 -0.0681 0.8162 0.0491 29061TIP3 H158082 2.876 12.038 14.388 0.4876 -0.1373 0.4578 29061TIP3 H258083 2.866 11.923 14.290 3.2532 -0.4893 0.5163 29062TIP3 OH258084 6.519 11.855 0.100 -0.2511 0.1194 -0.0042 29062TIP3 H158085 6.521 11.902 0.016 0.3326 1.8299 0.9314 29062TIP3 H258086 6.602 11.808 0.103 -0.6912 -0.7515 -0.7896 29063TIP3 OH258087 11.736 6.508 13.897 -0.1310 -0.4192 0.1064 29063TIP3 H158088 11.764 6.538 13.984 -0.6995 -1.7521 0.7798 29063TIP3 H258089 11.666 6.445 13.915 -1.9865 1.1024 -1.4350 29064TIP3 OH258090 3.484 6.976 11.260 -0.5466 0.3946 -0.2791 29064TIP3 H158091 3.459 6.903 11.202 1.5648 -0.7539 0.1737 29064TIP3 H258092 3.442 6.955 11.343 -0.2258 -0.1352 -0.2480 29065TIP3 OH258093 11.762 8.904 10.668 0.4750 -0.2257 -0.0973 29065TIP3 H158094 11.706 8.863 10.602 -0.8644 0.9605 0.2350 29065TIP3 H258095 11.707 8.908 10.746 0.1289 2.9777 -0.3616 29066TIP3 OH258096 10.177 8.695 14.737 0.4852 0.2098 0.2991 29066TIP3 H158097 10.236 8.672 14.666 0.0815 0.3852 -0.1024 29066TIP3 H258098 10.164 8.614 14.786 0.0254 -0.1375 -0.3847 29067TIP3 OH258099 10.800 2.215 1.497 -0.1930 0.1284 0.1062 29067TIP3 H158100 10.892 2.191 1.486 -0.8472 -2.3218 -0.7895 29067TIP3 H258101 10.768 2.226 1.407 -1.1858 -0.9186 0.3211 29068TIP3 OH258102 8.187 0.912 2.149 -0.2683 -0.2247 0.7508 29068TIP3 H158103 8.106 0.894 2.196 -0.1981 0.1602 1.0197 29068TIP3 H258104 8.219 0.825 2.123 0.1335 -0.5119 2.1515 29069TIP3 OH258105 6.648 8.392 10.229 -0.2587 0.0583 -0.1365 29069TIP3 H158106 6.615 8.303 10.242 -2.1389 0.3732 -2.2514 29069TIP3 H258107 6.570 8.448 10.231 0.8378 1.6428 0.7543 29070TIP3 OH258108 4.402 6.983 11.340 0.3260 0.6020 0.3001 29070TIP3 H158109 4.481 6.965 11.290 0.3898 1.6426 0.0198 29070TIP3 H258110 4.431 6.979 11.432 0.5122 0.1510 0.2277 29071TIP3 OH258111 3.211 1.084 9.935 0.5577 0.6434 -0.6803 29071TIP3 H158112 3.116 1.098 9.942 0.4960 1.1641 -2.1013 29071TIP3 H258113 3.226 0.999 9.975 -0.6884 0.0363 -1.4347 29072TIP3 OH258114 10.832 6.435 14.949 -0.3517 0.0008 0.3303 29072TIP3 H158115 10.826 6.516 14.898 -0.6322 -1.1069 -1.4918 29072TIP3 H258116 10.741 6.408 14.961 -0.2175 -0.8897 -0.5387 29073TIP3 OH258117 8.241 8.435 4.628 0.2868 0.3463 -0.3371 29073TIP3 H158118 8.284 8.466 4.549 0.1973 1.8375 0.1767 29073TIP3 H258119 8.275 8.490 4.698 1.0917 -1.5701 0.8652 29074TIP3 OH258120 6.120 1.479 3.086 0.1272 -0.2097 0.8973 29074TIP3 H158121 6.031 1.457 3.058 1.1730 -3.9838 -0.1372 29074TIP3 H258122 6.164 1.507 3.006 -0.1303 1.9352 1.4610 29075TIP3 OH258123 11.760 7.606 6.312 0.4598 -0.5631 0.7244 29075TIP3 H158124 11.693 7.538 6.325 -1.1618 0.8380 0.0609 29075TIP3 H258125 11.711 7.688 6.315 2.0816 0.4855 -0.3750 29076TIP3 OH258126 11.849 6.736 4.093 0.5516 -0.4632 -0.0904 29076TIP3 H158127 11.885 6.683 4.022 -2.7938 -0.4059 -2.0779 29076TIP3 H258128 11.795 6.802 4.048 -0.0983 0.8947 2.4729 29077TIP3 OH258129 0.387 1.983 14.825 0.4862 0.5738 1.0275 29077TIP3 H158130 0.348 2.030 14.751 1.2162 0.3880 0.5041 29077TIP3 H258131 0.343 1.898 14.824 2.2038 -0.4020 -0.8156 29078TIP3 OH258132 6.118 0.307 15.389 0.0646 -0.0096 -0.0306 29078TIP3 H158133 6.134 0.399 15.367 -0.5885 -0.1755 -1.2867 29078TIP3 H258134 6.049 0.279 15.329 -1.5089 -0.6639 1.9471 29079TIP3 OH258135 3.876 3.675 10.807 -0.3896 1.0403 -0.2986 29079TIP3 H158136 3.896 3.764 10.834 -0.2493 1.0949 -0.5852 29079TIP3 H258137 3.948 3.622 10.842 -1.6617 0.6531 2.0062 29080TIP3 OH258138 11.673 3.922 5.988 -0.1551 -0.3109 -0.0222 29080TIP3 H158139 11.740 3.974 5.943 0.6271 -0.0443 1.3784 29080TIP3 H258140 11.662 3.845 5.933 0.6028 0.1028 -0.7791 29081TIP3 OH258141 1.167 11.890 3.974 0.3116 -0.2686 -0.0226 29081TIP3 H158142 1.108 11.936 4.034 0.0061 -0.1606 -0.4003 29081TIP3 H258143 1.252 11.933 3.985 0.2665 -0.2757 0.3575 29082TIP3 OH258144 1.216 4.742 12.457 0.1931 -0.1220 -0.6319 29082TIP3 H158145 1.140 4.773 12.407 0.0218 0.3586 -0.0729 29082TIP3 H258146 1.262 4.821 12.483 -0.0284 -0.3352 0.4584 29083TIP3 OH258147 6.728 9.739 3.302 -0.2863 0.1245 0.0960 29083TIP3 H158148 6.671 9.726 3.226 -1.5323 -0.6765 1.1420 29083TIP3 H258149 6.775 9.656 3.310 -1.0109 -0.2199 0.8809 29084TIP3 OH258150 8.487 4.435 15.427 0.0619 -0.1239 0.1868 29084TIP3 H158151 8.433 4.514 15.429 1.1722 0.6327 1.2309 29084TIP3 H258152 8.469 4.397 15.340 0.0587 1.6541 -0.6334 29085TIP3 OH258153 3.627 3.103 3.009 0.0652 0.2851 0.2273 29085TIP3 H158154 3.532 3.110 3.000 0.0721 0.1140 -0.0015 29085TIP3 H258155 3.652 3.178 3.063 -0.3712 -0.5204 1.6017 29086TIP3 OH258156 1.507 8.454 11.819 0.4588 0.1984 -0.5019 29086TIP3 H158157 1.573 8.391 11.790 0.2876 0.4712 -1.5089 29086TIP3 H258158 1.434 8.400 11.850 0.2625 -0.1164 -1.4777 29087TIP3 OH258159 5.253 11.340 0.470 0.6031 -0.1218 0.2708 29087TIP3 H158160 5.225 11.249 0.474 1.3682 -0.3275 2.7227 29087TIP3 H258161 5.217 11.373 0.388 -1.8000 -1.9423 0.4855 29088TIP3 OH258162 4.024 6.452 13.723 -0.0937 0.2368 -0.5854 29088TIP3 H158163 4.040 6.508 13.647 0.1093 -0.0725 -0.7714 29088TIP3 H258164 4.073 6.372 13.704 -0.2946 0.0407 -0.2687 29089TIP3 OH258165 4.886 7.459 11.073 0.2777 0.1069 -0.1274 29089TIP3 H158166 4.807 7.437 11.024 -0.4480 1.2697 0.4892 29089TIP3 H258167 4.957 7.447 11.010 -0.5466 0.6699 -1.1978 29090TIP3 OH258168 0.395 10.907 13.864 0.7378 -0.6498 -0.4241 29090TIP3 H158169 0.383 11.002 13.870 -0.8598 -0.8633 0.7753 29090TIP3 H258170 0.317 10.876 13.819 -0.3711 -1.6178 1.9559 29091TIP3 OH258171 6.553 3.858 11.526 0.6317 0.3673 -0.3030 29091TIP3 H158172 6.482 3.810 11.482 -0.1767 0.2732 1.0465 29091TIP3 H258173 6.515 3.944 11.546 0.3421 -0.2291 1.8407 29092TIP3 OH258174 6.806 11.595 13.743 -0.2382 0.1596 0.5066 29092TIP3 H158175 6.758 11.553 13.671 0.5480 -1.7548 1.0325 29092TIP3 H258176 6.856 11.665 13.700 -1.1316 0.1944 -0.5187 29093TIP3 OH258177 11.490 4.366 11.930 -0.3100 0.1113 -0.1815 29093TIP3 H158178 11.497 4.290 11.872 0.7828 -0.0684 0.1584 29093TIP3 H258179 11.482 4.441 11.872 0.8457 -0.0575 -0.5795 29094TIP3 OH258180 8.008 11.819 9.904 0.2663 -0.2819 -0.1803 29094TIP3 H158181 7.944 11.748 9.902 -0.5115 0.4045 -0.2784 29094TIP3 H258182 8.092 11.776 9.889 -0.1937 -1.1709 -0.2859 29095TIP3 OH258183 9.330 3.379 0.616 -0.0382 0.2112 0.6326 29095TIP3 H158184 9.268 3.349 0.550 -0.1556 0.2339 0.7326 29095TIP3 H258185 9.402 3.316 0.611 -0.0951 0.1515 0.5547 29096TIP3 OH258186 10.916 5.261 10.046 0.2367 0.4561 -0.5414 29096TIP3 H158187 10.959 5.179 10.023 1.6656 0.4330 1.8573 29096TIP3 H258188 10.987 5.323 10.057 -0.7030 1.5862 -0.6255 29097TIP3 OH258189 4.595 8.686 15.442 0.3582 -0.5786 -0.0115 29097TIP3 H158190 4.630 8.764 0.026 -0.4593 -0.4815 0.4879 29097TIP3 H258191 4.501 8.691 15.458 -0.0242 -0.2870 -2.1696 29098TIP3 OH258192 4.720 8.645 13.510 0.1407 0.0151 0.4962 29098TIP3 H158193 4.697 8.574 13.451 0.4226 1.9957 -2.1532 29098TIP3 H258194 4.784 8.607 13.570 -0.5145 -2.2060 -0.1316 29099TIP3 OH258195 0.052 6.087 14.582 0.1841 -0.2432 -0.2836 29099TIP3 H158196 0.092 6.082 14.496 -0.3232 -1.8242 -0.4620 29099TIP3 H258197 0.117 6.049 14.642 -0.3004 -1.1578 -0.3135 29100TIP3 OH258198 7.219 6.169 0.785 -0.2393 0.4088 0.0115 29100TIP3 H158199 7.218 6.114 0.863 -1.7920 -0.2980 -0.4617 29100TIP3 H258200 7.155 6.237 0.803 0.8085 1.3923 0.1114 29101TIP3 OH258201 10.200 11.903 2.979 -0.2256 -0.1553 0.4144 29101TIP3 H158202 10.192 11.819 2.934 -1.4944 -0.1315 0.5534 29101TIP3 H258203 10.263 11.952 2.926 3.1682 -2.2785 2.0856 29102TIP3 OH258204 8.698 2.753 9.995 -0.0553 -0.0212 -0.0819 29102TIP3 H158205 8.790 2.732 9.980 -0.1325 -1.4814 1.2423 29102TIP3 H258206 8.680 2.827 9.937 1.9005 0.1850 -0.4751 29103TIP3 OH258207 4.973 4.668 0.806 0.1078 0.0153 0.4541 29103TIP3 H158208 4.888 4.712 0.817 -0.6678 -0.4766 -2.5705 29103TIP3 H258209 4.959 4.580 0.841 -0.8604 -0.2178 -0.4436 29104TIP3 OH258210 0.727 11.182 4.863 -0.1559 -0.1764 0.3718 29104TIP3 H158211 0.774 11.265 4.851 -1.4101 0.2606 -2.2915 29104TIP3 H258212 0.795 11.119 4.888 1.7278 0.6577 -2.2395 29105TIP3 OH258213 5.921 10.815 3.681 -0.0935 0.3902 -0.7547 29105TIP3 H158214 5.935 10.737 3.627 -0.3374 1.2710 -2.1353 29105TIP3 H258215 6.008 10.840 3.711 0.0471 -0.1036 -0.7404 29106TIP3 OH258216 1.613 5.603 0.410 -0.5309 -0.2765 -0.2466 29106TIP3 H158217 1.593 5.696 0.413 1.5512 0.2152 -0.2745 29106TIP3 H258218 1.600 5.573 0.500 0.3401 0.4173 0.1263 29107TIP3 OH258219 5.830 11.389 13.284 0.2135 0.1830 -0.1478 29107TIP3 H158220 5.855 11.321 13.347 2.6717 0.9814 -0.1579 29107TIP3 H258221 5.914 11.423 13.251 -0.9311 0.1612 -3.4805 29108TIP3 OH258222 7.686 3.618 11.152 0.6309 -0.1909 -0.5290 29108TIP3 H158223 7.663 3.683 11.086 0.4140 0.5026 0.2079 29108TIP3 H258224 7.735 3.668 11.218 -0.2915 -0.5789 0.4831 29109TIP3 OH258225 9.250 11.826 14.007 0.4781 -0.0598 0.1209 29109TIP3 H158226 9.188 11.772 14.056 -2.3532 0.6807 -2.3780 29109TIP3 H258227 9.318 11.764 13.978 -0.6482 -1.5334 0.4959 29110TIP3 OH258228 11.639 7.661 12.720 0.0999 -0.5562 0.0815 29110TIP3 H158229 11.674 7.574 12.741 1.0041 -0.0018 0.9693 29110TIP3 H258230 11.667 7.677 12.629 0.9730 -0.7013 0.3169 29111TIP3 OH258231 11.710 0.451 3.831 0.0590 -0.0732 0.3918 29111TIP3 H158232 11.648 0.420 3.898 -1.0531 -0.2437 -0.6800 29111TIP3 H258233 11.774 0.381 3.823 -0.7341 -0.7731 0.1201 29112TIP3 OH258234 2.282 1.352 2.340 0.3541 -0.1035 -0.2849 29112TIP3 H158235 2.285 1.430 2.395 1.3468 -0.5071 0.2615 29112TIP3 H258236 2.341 1.372 2.267 -0.3283 0.1160 -0.7840 29113TIP3 OH258237 1.171 7.505 2.030 0.5572 0.1461 -0.0994 29113TIP3 H158238 1.179 7.564 2.105 0.2407 -0.3143 0.3001 29113TIP3 H258239 1.154 7.563 1.956 -1.2368 0.4932 0.5242 29114TIP3 OH258240 7.017 3.925 11.575 -0.0440 -0.1876 0.0599 29114TIP3 H158241 6.944 3.923 11.513 -1.4034 0.2502 1.5849 29114TIP3 H258242 6.983 3.882 11.653 1.4280 -0.1871 0.7325 29115TIP3 OH258243 5.277 2.316 15.390 0.0270 -0.3372 0.0902 29115TIP3 H158244 5.197 2.279 15.351 -0.7014 0.7125 0.5362 29115TIP3 H258245 5.277 2.283 0.019 -0.5867 0.6594 0.4677 29116TIP3 OH258246 10.458 2.797 5.517 -0.5177 -0.3992 -0.0741 29116TIP3 H158247 10.388 2.795 5.452 -1.3836 2.7067 0.6047 29116TIP3 H258248 10.415 2.778 5.600 -0.8939 2.4369 0.4856 29117TIP3 OH258249 1.279 7.872 12.169 0.5683 0.4728 0.1502 29117TIP3 H158250 1.336 7.797 12.152 0.6272 0.6221 -0.3266 29117TIP3 H258251 1.233 7.850 12.250 0.6949 -0.0106 0.0900 29118TIP3 OH258252 2.177 10.801 11.069 0.0228 -0.0949 -0.6117 29118TIP3 H158253 2.261 10.772 11.034 -0.6802 -0.8944 -1.7094 29118TIP3 H258254 2.170 10.893 11.040 -0.8337 -0.9133 -3.3166 29119TIP3 OH258255 2.396 2.202 11.725 0.2944 0.1363 -0.0497 29119TIP3 H158256 2.359 2.235 11.807 1.3296 1.1995 0.0138 29119TIP3 H258257 2.427 2.280 11.680 1.7717 -0.6467 -0.4283 29120TIP3 OH258258 2.479 2.570 14.257 0.4697 0.0897 0.2081 29120TIP3 H158259 2.519 2.572 14.170 1.4890 0.1337 0.6610 29120TIP3 H258260 2.542 2.616 14.313 -0.6302 0.9168 0.7910 29121TIP3 OH258261 1.266 6.031 4.177 0.0677 0.0025 0.4265 29121TIP3 H158262 1.171 6.034 4.164 0.1757 0.4929 -0.2985 29121TIP3 H258263 1.284 6.099 4.242 -0.0233 0.2192 0.2242 29122TIP3 OH258264 1.748 1.350 10.364 -0.5660 0.1160 -0.3420 29122TIP3 H158265 1.785 1.416 10.306 0.3686 -1.7547 -1.9759 29122TIP3 H258266 1.666 1.323 10.321 -0.7451 -0.0785 0.1075 29123TIP3 OH258267 0.300 2.249 5.519 -0.1731 -0.2950 0.1725 29123TIP3 H158268 0.332 2.242 5.429 -0.1621 -0.4847 0.1905 29123TIP3 H258269 0.301 2.159 5.552 1.2808 -0.0536 0.8626 29124TIP3 OH258270 4.507 8.355 10.791 0.4304 0.3072 -0.3740 29124TIP3 H158271 4.603 8.344 10.795 0.7626 2.6925 -0.5277 29124TIP3 H258272 4.494 8.447 10.767 -1.9286 0.3698 0.8782 29125TIP3 OH258273 5.789 8.094 0.157 0.7135 0.1422 0.1765 29125TIP3 H158274 5.789 8.152 0.234 2.3276 0.5626 -0.1085 29125TIP3 H258275 5.792 8.006 0.194 2.2002 0.3535 0.6312 29126TIP3 OH258276 1.011 3.728 13.121 0.1426 -0.0193 -0.1461 29126TIP3 H158277 1.034 3.819 13.102 0.8711 -0.1609 0.0492 29126TIP3 H258278 0.922 3.718 13.086 -0.0656 0.8546 0.1180 29127TIP3 OH258279 8.222 1.356 9.540 -0.1495 0.6044 -0.3449 29127TIP3 H158280 8.235 1.275 9.490 -2.8829 0.3756 -0.8321 29127TIP3 H258281 8.226 1.329 9.631 0.9118 0.3108 -0.4630 29128TIP3 OH258282 11.133 6.034 11.261 -0.8491 -0.0649 0.4400 29128TIP3 H158283 11.106 6.006 11.173 1.7602 -0.9949 -0.1723 29128TIP3 H258284 11.107 6.125 11.266 -2.8517 -0.5316 -0.5014 29129TIP3 OH258285 3.483 1.899 14.297 -0.8631 0.6738 -0.2258 29129TIP3 H158286 3.389 1.898 14.285 -0.8443 -1.5451 -0.5263 29129TIP3 H258287 3.495 1.921 14.389 -1.6268 1.2821 -0.2575 29130TIP3 OH258288 7.254 3.147 12.840 -0.3437 0.2688 -0.4119 29130TIP3 H158289 7.180 3.207 12.855 -0.4976 -0.2117 0.8807 29130TIP3 H258290 7.261 3.097 12.921 -0.1512 -1.4200 -1.4183 29131TIP3 OH258291 11.023 0.721 15.185 -0.7276 -0.8650 -0.0456 29131TIP3 H158292 10.956 0.652 15.187 -1.8486 0.2160 1.3619 29131TIP3 H258293 11.084 0.696 15.255 -0.1884 -1.3064 -0.6590 29132TIP3 OH258294 5.967 10.803 13.196 0.0924 0.1554 -0.0048 29132TIP3 H158295 5.959 10.867 13.125 0.6169 -0.3880 -0.5641 29132TIP3 H258296 5.878 10.772 13.210 -0.3191 1.6144 0.8678 29133TIP3 OH258297 9.366 11.478 0.302 0.0184 0.1752 0.9162 29133TIP3 H158298 9.447 11.497 0.256 -0.1267 -2.0299 -0.3692 29133TIP3 H258299 9.395 11.448 0.389 0.6212 -0.6361 0.4554 29134TIP3 OH258300 3.635 9.157 5.045 -0.8271 0.5856 0.1594 29134TIP3 H158301 3.680 9.222 4.991 1.0301 -1.8318 -1.4109 29134TIP3 H258302 3.571 9.118 4.986 -0.0859 -0.7927 0.2383 29135TIP3 OH258303 12.121 9.082 15.081 0.0770 -0.0323 0.0114 29135TIP3 H158304 12.041 9.133 15.096 1.2168 1.0343 3.4270 29135TIP3 H258305 12.107 9.002 15.131 0.4957 -0.6182 -0.7950 29136TIP3 OH258306 9.937 6.772 11.114 -0.5465 0.1742 -0.3616 29136TIP3 H158307 9.852 6.784 11.156 -1.0110 -0.5715 -1.0585 29136TIP3 H258308 9.920 6.711 11.042 0.5414 0.1678 -0.6333 29137TIP3 OH258309 2.112 0.984 1.363 -0.5371 0.0164 -0.3130 29137TIP3 H158310 2.119 1.010 1.455 -0.8787 0.5668 -0.4332 29137TIP3 H258311 2.017 0.980 1.347 -0.5420 2.2003 -1.2341 29138TIP3 OH258312 0.327 3.237 10.846 -0.1130 -0.1968 -0.5628 29138TIP3 H158313 0.253 3.290 10.877 -0.6048 -1.0592 -0.2420 29138TIP3 H258314 0.403 3.296 10.853 -0.5995 0.3757 0.0699 29139TIP3 OH258315 4.156 1.554 11.489 -0.1614 -0.3571 0.6400 29139TIP3 H158316 4.251 1.541 11.485 -0.1482 -0.0892 -2.3705 29139TIP3 H258317 4.122 1.471 11.524 1.0414 -1.7680 -1.3191 29140TIP3 OH258318 1.031 10.184 2.555 -0.0066 1.0698 -0.1013 29140TIP3 H158319 1.100 10.239 2.591 1.1192 -0.0993 -0.3968 29140TIP3 H258320 0.950 10.222 2.587 0.8276 1.8433 1.1408 29141TIP3 OH258321 2.466 8.332 13.590 -0.4912 -0.2572 0.2602 29141TIP3 H158322 2.478 8.399 13.657 1.6055 -0.7451 0.4362 29141TIP3 H258323 2.494 8.251 13.631 -1.5557 -1.0169 -0.4437 29142TIP3 OH258324 7.695 2.087 14.416 0.2990 -0.0325 -0.2033 29142TIP3 H158325 7.698 2.173 14.458 2.7468 -1.0984 2.0939 29142TIP3 H258326 7.609 2.053 14.438 0.5504 0.5139 1.8041 29143TIP3 OH258327 10.044 10.518 1.341 0.0353 0.0777 -0.3519 29143TIP3 H158328 10.004 10.520 1.255 0.6698 -0.5276 -0.6700 29143TIP3 H258329 9.991 10.455 1.391 0.2799 -0.3394 -0.6150 29144TIP3 OH258330 3.918 6.662 2.152 -0.0152 0.0839 0.3559 29144TIP3 H158331 3.850 6.633 2.213 -0.3955 -0.6363 -0.3857 29144TIP3 H258332 3.885 6.637 2.066 1.7255 -1.3416 0.0554 29145TIP3 OH258333 5.484 11.369 11.369 0.1425 -0.4489 -0.1811 29145TIP3 H158334 5.416 11.434 11.384 0.6843 0.8098 -2.6447 29145TIP3 H258335 5.473 11.306 11.440 -2.2698 0.7795 0.6521 29146TIP3 OH258336 4.603 7.272 5.667 -0.6151 0.2204 -0.2148 29146TIP3 H158337 4.622 7.247 5.577 -0.1477 3.6115 -1.1844 29146TIP3 H258338 4.535 7.210 5.695 1.9085 -3.4382 -1.3867 29147TIP3 OH258339 3.652 7.727 14.835 -0.2555 -0.1337 0.4003 29147TIP3 H158340 3.559 7.750 14.835 -0.4936 -0.7586 -2.1946 29147TIP3 H258341 3.695 7.802 14.794 0.0321 -0.7934 -0.5475 29148TIP3 OH258342 3.707 0.567 0.033 0.2990 -0.0262 0.5408 29148TIP3 H158343 3.649 0.628 0.078 -0.7314 -0.0540 -0.6970 29148TIP3 H258344 3.682 0.573 15.402 0.7212 -1.7135 0.2766 29149TIP3 OH258345 9.927 6.238 12.316 0.4845 -0.0983 -0.2226 29149TIP3 H158346 9.860 6.212 12.380 0.0184 0.8522 -0.3043 29149TIP3 H258347 9.900 6.196 12.235 1.0379 -1.2526 0.1765 29150TIP3 OH258348 9.875 11.952 9.875 -0.1844 0.2671 -0.0840 29150TIP3 H158349 9.861 11.980 9.785 -0.9893 1.1932 0.3140 29150TIP3 H258350 9.851 11.859 9.876 0.0502 0.1922 -0.8572 29151TIP3 OH258351 9.581 0.166 3.219 0.7135 -0.0414 -0.3995 29151TIP3 H158352 9.625 0.114 3.152 -1.0390 0.4654 -2.0472 29151TIP3 H258353 9.631 0.248 3.223 1.2794 -0.3770 -0.5276 29152TIP3 OH258354 8.664 7.949 5.043 0.9383 0.0716 0.0539 29152TIP3 H158355 8.749 7.906 5.057 0.0416 -1.6008 0.5854 29152TIP3 H258356 8.623 7.949 5.129 -0.4314 -1.0092 -0.5699 29153TIP3 OH258357 11.800 11.792 10.545 -0.3725 0.2783 -0.0055 29153TIP3 H158358 11.779 11.778 10.452 -1.8469 1.1944 0.1599 29153TIP3 H258359 11.728 11.751 10.592 1.1303 -1.5410 0.8444 29154TIP3 OH258360 0.025 3.502 13.988 0.5390 -0.1178 0.1917 29154TIP3 H158361 0.083 3.572 13.960 1.3254 -0.3766 1.1134 29154TIP3 H258362 12.117 3.463 13.906 1.0385 0.5415 -0.3250 29155TIP3 OH258363 7.663 6.396 11.186 -0.2466 0.4500 -0.1145 29155TIP3 H158364 7.642 6.316 11.234 -0.5248 1.2608 1.1577 29155TIP3 H258365 7.752 6.418 11.215 -0.1535 0.5871 -0.4971 29156TIP3 OH258366 10.613 9.346 0.549 0.4199 -0.1421 -0.3009 29156TIP3 H158367 10.573 9.425 0.512 -0.2616 -0.5350 -0.4235 29156TIP3 H258368 10.570 9.334 0.633 0.2017 -0.6295 -0.4786 29157TIP3 OH258369 10.175 2.734 13.263 0.4380 0.0790 -0.1108 29157TIP3 H158370 10.193 2.672 13.334 -1.7653 0.3150 0.7519 29157TIP3 H258371 10.132 2.808 13.307 -2.4521 -0.4320 -1.7876 29158TIP3 OH258372 3.967 6.909 1.667 -0.4781 0.3018 0.1125 29158TIP3 H158373 4.011 6.953 1.594 -0.3261 0.8462 0.5201 29158TIP3 H258374 3.973 6.972 1.740 -0.0159 -0.5097 0.7949 29159TIP3 OH258375 7.161 2.208 2.085 -0.1864 0.6442 0.0230 29159TIP3 H158376 7.212 2.232 2.163 0.2681 0.0235 -0.0750 29159TIP3 H258377 7.212 2.243 2.012 0.0921 0.0482 -0.0740 29160TIP3 OH258378 3.929 1.333 14.891 0.2507 -0.7331 0.2950 29160TIP3 H158379 3.916 1.399 14.959 -0.2378 2.4031 -2.5781 29160TIP3 H258380 3.841 1.300 14.872 0.2927 -1.0753 0.7001 29161TIP3 OH258381 10.120 9.313 13.456 0.7647 0.2829 -0.6967 29161TIP3 H158382 10.124 9.408 13.454 -2.2336 0.5070 -3.2700 29161TIP3 H258383 10.034 9.293 13.494 1.7378 -1.4900 0.7438 29162TIP3 OH258384 11.898 4.724 12.686 -0.2999 -0.5250 -0.0161 29162TIP3 H158385 11.837 4.704 12.614 -1.4237 -0.2094 0.8195 29162TIP3 H258386 11.883 4.656 12.751 -0.0580 -0.2079 0.3798 29163TIP3 OH258387 7.342 1.640 4.719 -0.0492 0.9142 -0.1026 29163TIP3 H158388 7.321 1.647 4.626 -0.1065 -1.1615 -0.3069 29163TIP3 H258389 7.311 1.553 4.744 -0.4489 1.5914 1.9974 29164TIP3 OH258390 7.493 1.100 10.908 0.6297 0.1559 -0.0703 29164TIP3 H158391 7.587 1.119 10.908 0.7452 0.7794 4.5475 29164TIP3 H258392 7.488 1.005 10.897 1.9386 -0.0356 0.6885 29165TIP3 OH258393 8.419 0.644 9.867 0.4735 -0.4392 0.6096 29165TIP3 H158394 8.383 0.598 9.943 0.3006 0.0416 0.8246 29165TIP3 H258395 8.446 0.729 9.901 -0.9585 0.3650 -0.1393 29166TIP3 OH258396 10.150 9.301 12.948 -0.3837 0.0245 0.3791 29166TIP3 H158397 10.206 9.371 12.982 0.3164 -0.0742 -0.5654 29166TIP3 H258398 10.102 9.270 13.025 2.9213 -1.8880 1.8962 29167TIP3 OH258399 2.535 0.394 5.873 0.2210 0.3170 0.1031 29167TIP3 H158400 2.501 0.309 5.900 -0.9500 0.5665 -0.5279 29167TIP3 H258401 2.545 0.443 5.955 -2.6646 0.8511 0.2418 29168TIP3 OH258402 7.860 1.530 10.946 -0.0286 0.1063 0.3316 29168TIP3 H158403 7.836 1.514 10.854 -0.7533 -0.1259 0.5531 29168TIP3 H258404 7.830 1.452 10.992 0.6229 0.0779 0.7276 29169TIP3 OH258405 6.596 9.384 0.300 0.2317 -0.2127 0.0224 29169TIP3 H158406 6.686 9.392 0.330 0.0948 2.6113 -0.0704 29169TIP3 H258407 6.550 9.456 0.343 -1.6212 -0.6221 -1.1722 29170TIP3 OH258408 4.197 4.513 1.955 -0.4458 -0.0270 0.3327 29170TIP3 H158409 4.125 4.451 1.963 -0.2748 -0.2592 0.0982 29170TIP3 H258410 4.258 4.472 1.893 -0.7272 0.7598 -0.4949 29171TIP3 OH258411 2.066 7.614 4.348 -0.1250 -0.7538 -0.3995 29171TIP3 H158412 2.111 7.531 4.330 0.4143 -0.7354 0.7785 29171TIP3 H258413 2.105 7.645 4.429 -1.7038 -0.3401 0.2430 29172TIP3 OH258414 10.355 0.116 12.237 -0.4405 -0.0232 0.2374 29172TIP3 H158415 10.436 0.111 12.186 -0.6970 1.3534 -0.3401 29172TIP3 H258416 10.331 0.025 12.253 0.5134 -0.4638 -0.7087 29173TIP3 OH258417 1.765 10.972 14.938 1.2130 0.4643 -0.5347 29173TIP3 H158418 1.729 11.057 14.964 1.1552 0.3681 -0.3014 29173TIP3 H258419 1.764 10.974 14.843 2.6460 1.3577 -0.5619 29174TIP3 OH258420 2.476 5.431 14.306 0.2129 -0.0620 -0.3673 29174TIP3 H158421 2.555 5.389 14.273 0.2845 1.6247 -2.5069 29174TIP3 H258422 2.416 5.431 14.232 -1.7466 -1.0342 1.1212 29175TIP3 OH258423 9.422 4.764 9.820 -0.1251 -0.7627 -0.1910 29175TIP3 H158424 9.423 4.807 9.905 2.1897 -1.4098 0.1970 29175TIP3 H258425 9.473 4.684 9.834 -0.1263 -1.1346 -2.0698 29176TIP3 OH258426 9.508 6.964 0.257 0.0028 -0.3664 -0.2248 29176TIP3 H158427 9.424 6.962 0.211 -0.0805 0.0003 -0.0923 29176TIP3 H258428 9.485 6.967 0.349 0.1378 -4.3549 0.1148 29177TIP3 OH258429 6.044 10.291 2.803 0.1124 -0.2472 0.4274 29177TIP3 H158430 6.070 10.383 2.798 -1.1718 0.1745 1.1162 29177TIP3 H258431 6.127 10.244 2.809 0.8951 0.6863 -1.9270 29178TIP3 OH258432 1.484 9.768 6.206 -0.0410 0.1446 0.5833 29178TIP3 H158433 1.566 9.816 6.217 0.7158 0.1612 -3.6338 29178TIP3 H258434 1.430 9.825 6.152 -1.7297 -1.0998 0.8709 29179TIP3 OH258435 11.436 3.467 13.314 0.6232 -0.3746 0.1166 29179TIP3 H158436 11.374 3.421 13.371 -1.2924 -0.8938 -2.2007 29179TIP3 H258437 11.514 3.412 13.315 -0.3716 -1.8627 0.1588 29180TIP3 OH258438 7.625 3.831 1.650 0.6305 -0.1199 0.1454 29180TIP3 H158439 7.574 3.812 1.571 1.6355 0.4973 -0.6741 29180TIP3 H258440 7.589 3.772 1.716 -1.4116 0.5776 -0.2928 29181TIP3 OH258441 4.100 5.512 12.634 -0.1774 0.5277 -0.4021 29181TIP3 H158442 4.091 5.475 12.546 -2.3752 -0.6134 0.2140 29181TIP3 H258443 4.011 5.509 12.669 0.4336 2.1680 1.4014 29182TIP3 OH258444 11.811 1.614 13.088 0.4159 -0.6425 0.7093 29182TIP3 H158445 11.897 1.585 13.116 1.5636 0.6815 -1.1704 29182TIP3 H258446 11.799 1.575 13.001 -1.4519 -1.8071 1.4299 29183TIP3 OH258447 0.909 8.485 13.463 -0.4116 0.5214 0.0568 29183TIP3 H158448 0.988 8.430 13.462 0.3148 1.5100 -1.5980 29183TIP3 H258449 0.837 8.423 13.449 0.4755 -0.0003 -2.9227 29184TIP3 OH258450 1.158 5.761 14.489 0.8700 -0.5812 0.2753 29184TIP3 H158451 1.219 5.765 14.562 -0.2241 1.0737 1.1671 29184TIP3 H258452 1.162 5.847 14.449 -0.8859 -0.3880 0.4046 29185TIP3 OH258453 2.415 3.706 11.372 0.4837 -0.4552 0.4045 29185TIP3 H158454 2.466 3.780 11.405 -0.1729 0.2747 -0.1861 29185TIP3 H258455 2.346 3.746 11.319 0.1524 -1.4964 0.0288 29186TIP3 OH258456 6.396 3.185 1.958 -0.9096 -0.8904 0.2202 29186TIP3 H158457 6.460 3.151 1.895 -0.7625 0.9803 -0.7239 29186TIP3 H258458 6.449 3.226 2.026 -1.0921 -0.2635 -0.0139 29187TIP3 OH258459 10.430 11.797 12.638 0.4365 -0.1548 -0.1576 29187TIP3 H158460 10.423 11.703 12.620 1.6929 -0.2130 -0.4260 29187TIP3 H258461 10.369 11.812 12.710 -1.9962 -0.6030 -2.0071 29188TIP3 OH258462 1.652 0.142 3.912 -0.2200 -0.1528 -0.6070 29188TIP3 H158463 1.708 0.218 3.927 -0.3985 -0.1022 -0.1601 29188TIP3 H258464 1.573 0.161 3.962 0.4082 -1.4022 0.9403 29189TIP3 OH258465 8.409 5.335 1.193 -0.2447 0.7301 -0.9538 29189TIP3 H158466 8.401 5.247 1.228 0.8736 0.8032 -0.4624 29189TIP3 H258467 8.427 5.323 1.100 -0.4241 0.4487 -0.9513 29190TIP3 OH258468 5.210 0.285 12.162 -0.1770 0.2616 0.4921 29190TIP3 H158469 5.139 0.259 12.103 0.9216 -0.6078 -0.5140 29190TIP3 H258470 5.227 0.377 12.139 0.4415 -0.1505 -0.8219 29191TIP3 OH258471 3.346 10.807 13.447 0.4662 -0.4127 0.1450 29191TIP3 H158472 3.318 10.720 13.474 -0.0345 -0.1077 0.6364 29191TIP3 H258473 3.265 10.857 13.440 0.7952 0.1956 0.5491 29192TIP3 OH258474 3.211 1.618 1.393 0.0034 0.2628 -0.4495 29192TIP3 H158475 3.258 1.546 1.434 1.6026 0.7371 -1.3516 29192TIP3 H258476 3.161 1.576 1.323 1.2656 0.0349 -1.2553 29193TIP3 OH258477 5.601 8.372 10.661 -0.9593 0.1088 0.3462 29193TIP3 H158478 5.603 8.337 10.750 -1.3736 0.8822 0.6617 29193TIP3 H258479 5.678 8.334 10.619 -0.1763 0.5608 1.3392 29194TIP3 OH258480 9.433 0.159 4.218 -0.9136 -0.7595 0.3887 29194TIP3 H158481 9.355 0.106 4.232 -1.5734 0.1436 0.2520 29194TIP3 H258482 9.501 0.118 4.271 -2.1917 0.0195 2.7547 29195TIP3 OH258483 9.716 8.454 3.486 0.1099 -0.0567 0.4328 29195TIP3 H158484 9.640 8.444 3.543 -0.6140 -0.1676 -0.5266 29195TIP3 H258485 9.684 8.432 3.399 1.2582 -0.1467 0.0136 29196TIP3 OH258486 6.801 0.397 8.710 0.6077 0.2095 0.2882 29196TIP3 H158487 6.798 0.327 8.644 0.2297 -1.3103 1.8458 29196TIP3 H258488 6.738 0.462 8.679 2.2482 0.7774 -2.1263 29197TIP3 OH258489 1.933 2.471 13.744 0.2513 0.2135 -0.0076 29197TIP3 H158490 1.971 2.554 13.714 -2.5055 1.5367 -0.1669 29197TIP3 H258491 1.839 2.483 13.734 -0.3522 -2.2656 1.7807 29198TIP3 OH258492 5.089 9.396 10.871 -0.3678 0.6928 -0.3341 29198TIP3 H158493 5.038 9.439 10.802 -1.2772 0.0150 -0.1137 29198TIP3 H258494 5.057 9.435 10.952 -2.9474 -1.9261 0.0828 29199TIP3 OH258495 6.311 8.254 9.626 -0.0382 0.1866 -0.3875 29199TIP3 H158496 6.358 8.335 9.608 -0.3229 0.5097 0.2839 29199TIP3 H258497 6.279 8.264 9.716 -0.5595 -0.4308 -0.4952 29200TIP3 OH258498 11.362 8.343 1.942 0.3138 0.2134 -0.3446 29200TIP3 H158499 11.356 8.359 1.848 0.4688 1.5703 -0.1432 29200TIP3 H258500 11.327 8.422 1.982 1.7758 0.3626 0.7422 29201TIP3 OH258501 1.942 3.722 11.187 0.0943 -0.0371 0.5201 29201TIP3 H158502 1.880 3.667 11.234 2.3693 -2.5927 0.8007 29201TIP3 H258503 1.997 3.761 11.256 0.8194 -0.4183 0.1645 29202TIP3 OH258504 3.160 1.329 2.770 0.3747 0.4164 -0.1688 29202TIP3 H158505 3.164 1.362 2.680 -0.6974 0.3974 -0.2352 29202TIP3 H258506 3.251 1.309 2.792 0.5526 -0.4881 -1.5855 29203TIP3 OH258507 6.202 1.967 14.306 -0.1632 -0.3986 0.3404 29203TIP3 H158508 6.210 1.940 14.215 2.2964 1.0892 0.0422 29203TIP3 H258509 6.265 1.912 14.353 2.2272 2.1095 0.2860 29204TIP3 OH258510 0.088 4.854 0.828 -0.5541 1.1774 0.0559 29204TIP3 H158511 0.172 4.896 0.846 -0.1574 -0.3604 2.1717 29204TIP3 H258512 0.103 4.803 0.748 1.1138 -0.4681 1.3557 29205TIP3 OH258513 5.856 9.406 13.505 0.2173 0.4056 -0.1604 29205TIP3 H158514 5.945 9.387 13.473 0.2811 -0.3231 0.4343 29205TIP3 H258515 5.814 9.450 13.431 0.9893 0.5154 -0.5495 29206TIP3 OH258516 1.294 9.240 4.296 -0.0625 -0.2078 -0.1084 29206TIP3 H158517 1.330 9.281 4.375 -0.3252 -1.0255 0.4437 29206TIP3 H258518 1.202 9.224 4.317 0.0226 -1.0307 -0.3374 29207TIP3 OH258519 8.181 5.166 1.674 -0.2332 0.0454 -0.4836 29207TIP3 H158520 8.179 5.180 1.768 0.4736 -1.1374 -0.2879 29207TIP3 H258521 8.095 5.197 1.644 -2.0719 -3.0467 1.0744 29208TIP3 OH258522 8.160 2.953 2.986 -0.1928 -0.4818 0.2269 29208TIP3 H158523 8.178 2.887 2.918 3.9548 -0.5575 1.0988 29208TIP3 H258524 8.197 3.034 2.950 -1.4585 0.4062 0.8753 29209TIP3 OH258525 3.410 4.895 0.787 0.2744 0.1463 -0.5726 29209TIP3 H158526 3.327 4.919 0.828 0.6248 1.4884 -0.6114 29209TIP3 H258527 3.386 4.826 0.724 -0.6798 -0.0267 -0.0455 29210TIP3 OH258528 10.021 10.754 10.770 -0.3633 0.5759 -0.6546 29210TIP3 H158529 10.091 10.724 10.829 -2.6224 -4.4056 -0.0869 29210TIP3 H258530 10.052 10.731 10.683 -0.6573 -0.2577 -0.5435 29211TIP3 OH258531 0.548 7.833 9.530 -0.7557 -0.2155 -0.3045 29211TIP3 H158532 0.607 7.900 9.495 -0.0188 0.7954 2.6304 29211TIP3 H258533 0.469 7.882 9.556 -0.8448 -0.7333 0.4332 29212TIP3 OH258534 3.248 11.045 11.327 -0.6908 0.3127 0.4258 29212TIP3 H158535 3.167 11.091 11.349 -1.0533 -1.2195 2.5605 29212TIP3 H258536 3.270 10.996 11.405 2.4885 0.8529 0.0101 29213TIP3 OH258537 8.549 8.984 11.093 0.2902 -0.5960 -0.0341 29213TIP3 H158538 8.644 8.978 11.084 0.2471 -1.3600 -0.0959 29213TIP3 H258539 8.516 8.954 11.008 -0.0148 -0.8730 0.1818 29214TIP3 OH258540 6.663 7.513 10.864 0.5785 0.1746 -0.2196 29214TIP3 H158541 6.730 7.520 10.931 0.2545 0.5668 0.0673 29214TIP3 H258542 6.708 7.535 10.782 0.7480 0.6468 0.0001 29215TIP3 OH258543 8.147 11.181 13.993 0.3876 0.1156 0.0936 29215TIP3 H158544 8.066 11.149 14.033 1.7236 -2.2133 1.1272 29215TIP3 H258545 8.184 11.105 13.949 1.6148 1.3470 -1.1100 29216TIP3 OH258546 6.348 11.516 10.135 -0.2579 -0.1507 0.1007 29216TIP3 H158547 6.413 11.572 10.092 1.5557 -1.6321 0.7243 29216TIP3 H258548 6.357 11.537 10.228 -0.5446 -0.4831 0.2045 29217TIP3 OH258549 11.747 8.304 0.336 0.4261 -0.0316 0.4605 29217TIP3 H158550 11.678 8.275 0.396 -0.2882 1.5008 0.4159 29217TIP3 H258551 11.821 8.324 0.393 1.0174 -2.0267 0.4797 29218TIP3 OH258552 0.979 3.514 11.114 0.5595 0.0492 0.3631 29218TIP3 H158553 0.977 3.436 11.058 -1.2935 0.5036 -0.2866 29218TIP3 H258554 1.004 3.585 11.054 -3.6156 0.9484 -0.6251 29219TIP3 OH258555 10.452 4.761 13.213 0.0441 0.2529 0.5136 29219TIP3 H158556 10.517 4.720 13.271 -0.0702 0.3866 0.7337 29219TIP3 H258557 10.410 4.687 13.169 1.8964 0.1942 -1.3370 29220TIP3 OH258558 5.473 9.517 13.528 0.2369 0.3261 -0.6589 29220TIP3 H158559 5.485 9.605 13.565 -1.7507 -0.3418 1.8156 29220TIP3 H258560 5.562 9.486 13.510 1.0097 2.6520 -1.2662 29221TIP3 OH258561 10.665 9.597 0.841 -0.3624 -0.1533 0.3623 29221TIP3 H158562 10.577 9.567 0.820 -0.1343 0.0908 -1.0434 29221TIP3 H258563 10.722 9.547 0.784 0.3097 0.5251 0.4246 29222TIP3 OH258564 9.523 5.967 14.046 -0.3403 0.1989 0.1521 29222TIP3 H158565 9.433 5.958 14.015 -0.9814 1.6777 1.4581 29222TIP3 H258566 9.534 5.895 14.108 -1.3484 1.2038 1.5396 29223TIP3 OH258567 0.723 11.568 4.979 0.4072 0.1351 0.1600 29223TIP3 H158568 0.643 11.518 4.967 0.5721 0.0132 -0.4616 29223TIP3 H258569 0.791 11.501 4.990 0.3459 0.2385 1.2720 29224TIP3 OH258570 10.008 4.556 2.801 -0.1569 -0.1318 -0.6280 29224TIP3 H158571 10.095 4.597 2.799 -1.0454 1.8625 -1.0899 29224TIP3 H258572 10.015 4.488 2.867 1.4703 0.6686 0.0826 29225TIP3 OH258573 12.042 4.964 12.866 -0.0322 -0.0371 0.4545 29225TIP3 H158574 12.080 4.968 12.954 -2.4267 0.1249 1.5394 29225TIP3 H258575 11.958 5.010 12.874 -0.7737 -0.9232 -1.6713 29226TIP3 OH258576 10.762 12.058 0.431 0.1383 0.1111 1.0997 29226TIP3 H158577 10.675 12.031 0.402 1.3396 -0.9172 -1.8893 29226TIP3 H258578 10.803 11.978 0.461 0.1914 0.5419 2.2150 29227TIP3 OH258579 10.877 9.068 0.267 -0.0145 -0.4584 0.2881 29227TIP3 H158580 10.928 8.987 0.279 -1.3177 -1.4056 -0.3241 29227TIP3 H258581 10.803 9.059 0.326 0.5343 0.9722 1.2580 29228TIP3 OH258582 2.764 8.552 14.566 -0.0843 0.1544 0.0207 29228TIP3 H158583 2.779 8.565 14.659 -0.0242 -1.3740 0.2496 29228TIP3 H258584 2.688 8.607 14.546 0.2028 0.8822 0.8426 29229TIP3 OH258585 1.825 6.872 14.726 -1.2646 0.7477 0.3559 29229TIP3 H158586 1.838 6.816 14.803 -0.2782 0.3940 -0.0548 29229TIP3 H258587 1.730 6.880 14.718 -1.3905 0.3419 1.2860 29230TIP3 OH258588 8.778 8.020 12.042 -0.0514 0.3747 0.4738 29230TIP3 H158589 8.775 7.924 12.037 -0.0219 0.2995 1.6329 29230TIP3 H258590 8.715 8.050 11.976 1.1537 -0.3871 -1.1031 29231TIP3 OH258591 0.946 10.350 11.558 0.0813 0.2354 -0.2253 29231TIP3 H158592 0.853 10.366 11.569 0.6619 4.0766 0.4094 29231TIP3 H258593 0.956 10.328 11.465 -1.4070 -0.4280 -0.2581 29232TIP3 OH258594 5.429 0.698 11.879 -0.2034 0.3455 0.3838 29232TIP3 H158595 5.416 0.690 11.785 1.6418 0.0265 0.1236 29232TIP3 H258596 5.341 0.710 11.915 -0.9668 0.0439 -1.3249 29233TIP3 OH258597 9.425 11.222 11.591 -0.2672 -0.3704 -0.1450 29233TIP3 H158598 9.398 11.182 11.673 -0.0888 -0.4475 -0.1221 29233TIP3 H258599 9.521 11.221 11.594 -0.2158 1.7506 0.6957 29234TIP3 OH258600 10.236 6.397 4.552 0.5059 0.3054 0.3293 29234TIP3 H158601 10.241 6.453 4.474 -0.2784 -0.1114 -0.0358 29234TIP3 H258602 10.144 6.369 4.554 0.8678 -0.8873 0.5674 29235TIP3 OH258603 4.272 2.630 11.473 0.7140 0.1690 0.3717 29235TIP3 H158604 4.226 2.645 11.556 -0.8552 1.1984 -0.6226 29235TIP3 H258605 4.270 2.535 11.461 -2.1255 0.1911 -0.0800 29236TIP3 OH258606 9.483 1.178 1.450 -0.0956 0.3671 -0.6279 29236TIP3 H158607 9.429 1.116 1.499 2.2922 -1.4348 -0.1480 29236TIP3 H258608 9.515 1.240 1.515 1.1891 -0.6518 -0.2487 29237TIP3 OH258609 11.804 7.533 3.371 -0.2371 -0.2061 0.3746 29237TIP3 H158610 11.767 7.617 3.400 0.4189 0.0976 0.3566 29237TIP3 H258611 11.840 7.552 3.284 1.0645 -0.1633 0.9030 29238TIP3 OH258612 0.169 6.354 10.592 -0.3813 0.1198 -0.0953 29238TIP3 H158613 0.174 6.439 10.636 -1.0242 0.7348 -1.1739 29238TIP3 H258614 0.259 6.325 10.585 -0.2488 0.0039 1.6002 29239TIP3 OH258615 5.819 4.438 4.042 -0.1155 0.2439 1.0359 29239TIP3 H158616 5.844 4.531 4.044 -0.6981 0.3939 1.6385 29239TIP3 H258617 5.743 4.436 3.983 1.6080 -0.3062 -1.3227 29240TIP3 OH258618 8.577 7.099 15.201 -0.4577 -0.3423 0.3496 29240TIP3 H158619 8.539 7.186 15.198 0.8393 0.2680 -2.7007 29240TIP3 H258620 8.524 7.051 15.265 -3.5790 1.6154 -0.5505 29241TIP3 OH258621 8.044 11.149 15.001 -0.0251 0.3511 0.2064 29241TIP3 H158622 7.992 11.151 14.921 0.7262 -1.1667 -0.3468 29241TIP3 H258623 7.986 11.108 15.066 -0.3980 0.9848 0.2860 29242TIP3 OH258624 1.029 6.430 10.448 -0.5712 -0.1699 -0.2569 29242TIP3 H158625 1.024 6.405 10.356 2.1614 -4.1523 0.4204 29242TIP3 H258626 0.982 6.361 10.494 2.7441 -1.5138 1.4940 29243TIP3 OH258627 6.190 1.177 2.726 -0.0469 0.1393 0.0986 29243TIP3 H158628 6.140 1.255 2.748 -2.0261 -1.1112 0.2238 29243TIP3 H258629 6.133 1.127 2.667 1.5207 -0.8240 -0.6860 29244TIP3 OH258630 7.247 4.461 4.200 0.1496 -0.0072 -0.2401 29244TIP3 H158631 7.278 4.548 4.223 -0.8922 -0.2398 2.4877 29244TIP3 H258632 7.327 4.408 4.194 0.6756 0.7338 0.0711 29245TIP3 OH258633 7.314 3.809 4.028 0.0712 0.0212 0.5570 29245TIP3 H158634 7.219 3.806 4.015 0.2608 1.3922 -1.7789 29245TIP3 H258635 7.347 3.736 3.976 0.4161 1.4066 -1.3023 29246TIP3 OH258636 6.215 8.158 5.166 -0.4267 0.0728 0.0507 29246TIP3 H158637 6.144 8.205 5.210 0.0205 0.1289 0.7268 29246TIP3 H258638 6.270 8.126 5.238 0.0402 -0.2702 -0.4559 29247TIP3 OH258639 3.366 9.180 14.160 0.3232 -0.1832 -0.0943 29247TIP3 H158640 3.312 9.210 14.232 1.6913 0.7134 0.6108 29247TIP3 H258641 3.398 9.094 14.188 -0.2244 -0.4353 -0.2369 29248TIP3 OH258642 6.198 7.555 5.256 -0.2083 -0.4360 -0.0939 29248TIP3 H158643 6.204 7.600 5.172 -3.3557 0.5858 0.0920 29248TIP3 H258644 6.117 7.587 5.295 -0.6898 -3.4993 1.7859 29249TIP3 OH258645 9.130 3.331 14.412 0.4228 -0.1836 0.2651 29249TIP3 H158646 9.163 3.418 14.433 -1.3984 0.3843 0.9669 29249TIP3 H258647 9.146 3.279 14.492 1.8842 -0.6427 -0.2980 29250TIP3 OH258648 10.416 6.235 13.370 -0.5731 0.0239 -0.5635 29250TIP3 H158649 10.364 6.252 13.449 -1.1265 -0.0748 -0.8971 29250TIP3 H258650 10.417 6.319 13.324 -1.7096 -0.3309 -1.2852 29251TIP3 OH258651 9.999 2.940 0.491 0.4060 -0.0655 0.0972 29251TIP3 H158652 10.076 2.884 0.484 -0.3848 -1.1353 -0.2781 29251TIP3 H258653 10.029 3.025 0.459 1.3887 -0.5035 -0.1935 29252TIP3 OH258654 9.100 5.363 3.614 0.2690 0.7751 0.0343 29252TIP3 H158655 9.168 5.327 3.557 -1.1146 0.8642 -1.7762 29252TIP3 H258656 9.024 5.306 3.598 -0.6478 1.8420 0.4863 29253TIP3 OH258657 4.430 7.619 13.695 0.8421 0.1378 0.7697 29253TIP3 H158658 4.384 7.656 13.770 -0.2531 0.5903 -0.0877 29253TIP3 H258659 4.521 7.646 13.707 0.5084 1.0392 1.4365 29254TIP3 OH258660 9.075 6.045 10.694 0.2856 -0.2440 -0.0252 29254TIP3 H158661 9.129 6.098 10.636 0.1955 0.3120 0.3937 29254TIP3 H258662 9.007 6.105 10.725 -0.8015 -1.0194 -0.8255 29255TIP3 OH258663 0.733 5.787 15.053 0.2256 0.1276 0.6221 29255TIP3 H158664 0.778 5.868 15.028 2.5012 -1.0667 0.4950 29255TIP3 H258665 0.662 5.778 14.990 1.0219 1.1474 -0.4601 29256TIP3 OH258666 0.610 10.061 4.889 -0.4264 -0.3325 0.3669 29256TIP3 H158667 0.683 10.000 4.879 -0.7022 -0.6210 0.0820 29256TIP3 H258668 0.539 10.022 4.837 -1.4322 -1.0819 2.1743 29257TIP3 OH258669 3.019 3.939 12.078 -0.0713 -0.1597 0.0013 29257TIP3 H158670 2.958 3.921 12.007 -0.1614 0.2435 -0.0228 29257TIP3 H258671 3.106 3.929 12.038 -0.1204 0.2809 -0.2217 29258TIP3 OH258672 2.199 6.447 4.763 0.0835 0.1077 0.4489 29258TIP3 H158673 2.134 6.459 4.694 0.3680 -0.1962 0.1242 29258TIP3 H258674 2.272 6.403 4.720 0.9571 1.4212 0.5572 29259TIP3 OH258675 11.332 5.474 10.326 0.9144 -0.0403 -0.4347 29259TIP3 H158676 11.306 5.565 10.340 0.3301 0.0784 -2.0396 29259TIP3 H258677 11.425 5.472 10.351 0.7458 0.8062 0.3189 29260TIP3 OH258678 10.003 5.129 0.440 0.1429 -0.0291 0.5323 29260TIP3 H158679 10.026 5.066 0.371 0.5718 0.2333 0.4279 29260TIP3 H258680 10.056 5.206 0.420 -0.1017 0.2303 0.8734 29261TIP3 OH258681 10.550 6.285 10.310 0.1801 0.5253 -0.1656 29261TIP3 H158682 10.508 6.340 10.376 0.8674 0.9528 -0.0788 29261TIP3 H258683 10.558 6.199 10.352 0.3104 0.7069 0.1810 29262TIP3 OH258684 3.397 11.919 13.922 -0.1559 0.2399 0.2924 29262TIP3 H158685 3.488 11.904 13.897 0.3417 0.1785 2.0314 29262TIP3 H258686 3.347 11.905 13.841 1.4451 1.2552 -0.9197 29263TIP3 OH258687 7.940 0.175 11.537 -0.1864 0.0855 0.2034 29263TIP3 H158688 7.984 0.121 11.603 -0.8446 -0.6875 0.0155 29263TIP3 H258689 7.868 0.121 11.505 -0.7378 0.9987 -0.1360 29264TIP3 OH258690 1.473 2.974 2.556 0.2277 0.9473 -0.8255 29264TIP3 H158691 1.421 2.908 2.510 0.6873 0.7212 -1.0332 29264TIP3 H258692 1.556 2.976 2.508 1.1748 -0.1402 0.6596 29265TIP3 OH258693 11.456 2.230 12.154 -0.4010 -0.4904 0.3085 29265TIP3 H158694 11.401 2.209 12.229 -0.8682 -0.2650 0.0348 29265TIP3 H258695 11.474 2.324 12.163 1.4250 -0.8899 1.3593 29266TIP3 OH258696 9.561 11.826 14.723 -0.0140 -0.3377 0.0211 29266TIP3 H158697 9.635 11.885 14.735 0.2905 -0.1304 -2.3513 29266TIP3 H258698 9.495 11.878 14.677 0.1934 -1.7285 -1.9527 29267TIP3 OH258699 7.714 11.362 1.352 -0.4451 -0.7459 -0.9387 29267TIP3 H158700 7.692 11.442 1.400 -0.3955 -0.6542 -1.0697 29267TIP3 H258701 7.787 11.324 1.401 0.5988 0.1152 -1.7756 29268TIP3 OH258702 11.764 10.719 14.151 -0.3696 -0.0183 0.2027 29268TIP3 H158703 11.739 10.642 14.202 -0.3613 0.0908 0.3739 29268TIP3 H258704 11.731 10.793 14.202 -0.4979 0.0866 -0.0287 29269TIP3 OH258705 1.566 11.435 11.260 -0.2795 0.1236 -0.0583 29269TIP3 H158706 1.490 11.484 11.292 -0.2620 0.1040 0.0122 29269TIP3 H258707 1.528 11.361 11.212 -0.3320 1.2273 -1.8123 29270TIP3 OH258708 9.856 9.076 1.800 0.0340 -0.4385 0.0891 29270TIP3 H158709 9.889 9.140 1.863 -1.2442 -0.1317 0.4808 29270TIP3 H258710 9.764 9.098 1.791 0.1436 -0.6201 -1.7422 29271TIP3 OH258711 4.387 0.530 4.547 0.0110 -0.9529 0.3079 29271TIP3 H158712 4.311 0.556 4.599 1.1595 1.7016 0.7862 29271TIP3 H258713 4.460 0.527 4.609 1.0461 0.4971 -0.7545 29272TIP3 OH258714 2.308 1.777 14.616 0.0017 0.1600 0.1317 29272TIP3 H158715 2.257 1.837 14.561 -2.7570 -1.6400 0.5274 29272TIP3 H258716 2.398 1.788 14.586 -0.7247 2.5784 -1.5413 29273TIP3 OH258717 7.693 0.881 11.611 -0.4032 -0.4098 -0.2559 29273TIP3 H158718 7.762 0.937 11.645 0.4136 -2.4452 1.7395 29273TIP3 H258719 7.624 0.884 11.677 -0.3062 -1.7529 -0.0530 29274TIP3 OH258720 8.635 6.599 1.252 -0.0387 -0.4509 0.4611 29274TIP3 H158721 8.689 6.668 1.291 1.4042 1.1511 -3.7599 29274TIP3 H258722 8.551 6.641 1.237 1.1178 1.0100 -2.9735 29275TIP3 OH258723 1.218 1.951 6.255 0.4698 -0.0220 0.6824 29275TIP3 H158724 1.302 1.919 6.222 0.3616 -0.9898 1.2974 29275TIP3 H258725 1.241 2.013 6.325 0.6742 -0.5323 1.0709 29276TIP3 OH258726 7.109 10.838 14.521 -0.0735 0.1184 0.2077 29276TIP3 H158727 7.154 10.800 14.597 0.7298 0.4091 -0.1107 29276TIP3 H258728 7.075 10.762 14.473 1.9795 -0.2866 -0.7091 29277TIP3 OH258729 6.914 10.411 10.548 -0.6249 -0.1946 -0.2302 29277TIP3 H158730 6.868 10.364 10.618 0.0486 -0.4275 0.0683 29277TIP3 H258731 7.005 10.381 10.555 -0.3247 0.6295 -0.4869 29278TIP3 OH258732 11.673 1.274 13.144 -0.3673 0.4659 0.0176 29278TIP3 H158733 11.646 1.359 13.110 -1.0367 -0.4617 -1.9437 29278TIP3 H258734 11.758 1.291 13.186 -1.4702 2.4472 1.6169 29279TIP3 OH258735 1.347 12.059 3.379 0.2968 -0.4800 -0.2825 29279TIP3 H158736 1.341 12.003 3.301 -2.0722 -1.0401 0.2147 29279TIP3 H258737 1.332 11.999 3.452 -0.2916 0.4814 0.3987 29280TIP3 OH258738 10.004 2.001 1.505 -0.0039 -0.1583 0.1749 29280TIP3 H158739 9.993 2.095 1.519 -1.0247 -0.5120 1.9770 29280TIP3 H258740 10.097 1.985 1.522 -0.1566 0.2852 1.5214 29281TIP3 OH258741 9.509 6.392 1.019 0.2735 -0.1321 -0.2721 29281TIP3 H158742 9.465 6.433 0.944 -0.4339 0.8842 0.6662 29281TIP3 H258743 9.600 6.382 0.991 -0.0161 0.0333 -1.3329 29282TIP3 OH258744 1.752 2.959 12.115 -0.8131 0.3490 -0.0337 29282TIP3 H158745 1.757 3.051 12.142 -0.6815 0.4799 -0.4920 29282TIP3 H258746 1.739 2.963 12.020 1.7587 -0.1133 -0.4708 29283TIP3 OH258747 12.057 7.016 3.759 0.0497 0.3968 0.4660 29283TIP3 H158748 12.096 6.941 3.715 -0.4501 0.4072 -0.0171 29283TIP3 H258749 11.965 7.014 3.731 -0.3645 0.2028 1.8027 29284TIP3 OH258750 9.988 0.291 4.328 0.3246 -0.6912 -0.6062 29284TIP3 H158751 9.906 0.311 4.283 0.6991 -0.4210 -1.1670 29284TIP3 H258752 10.023 0.215 4.282 0.1967 -1.0640 -0.1074 29285TIP3 OH258753 5.048 11.937 2.669 -0.3430 0.4800 0.3244 29285TIP3 H158754 5.121 11.967 2.615 -0.7124 -1.8687 -1.6201 29285TIP3 H258755 4.971 11.973 2.626 -0.5533 -0.1309 0.1918 29286TIP3 OH258756 11.289 5.760 12.709 0.5023 -0.8061 0.1588 29286TIP3 H158757 11.265 5.823 12.641 0.2298 -1.1808 -0.0989 29286TIP3 H258758 11.369 5.719 12.675 0.0995 -1.3306 -0.1629 29287TIP3 OH258759 5.335 6.402 0.961 -0.2027 -0.0285 0.2931 29287TIP3 H158760 5.254 6.432 0.921 0.4577 0.8134 -0.4360 29287TIP3 H258761 5.329 6.431 1.052 -0.1139 1.2647 -0.1023 29288TIP3 OH258762 10.882 4.357 5.344 -0.6296 -0.1118 0.6216 29288TIP3 H158763 10.930 4.421 5.292 -0.6199 -0.4630 0.1987 29288TIP3 H258764 10.859 4.288 5.283 0.3455 -1.0747 1.2935 29289TIP3 OH258765 8.851 11.899 12.527 1.0909 -0.0968 -0.3991 29289TIP3 H158766 8.936 11.878 12.565 1.3669 -0.4811 -1.1992 29289TIP3 H258767 8.810 11.814 12.511 -0.4502 0.0654 2.0844 29290TIP3 OH258768 8.579 2.170 10.947 0.2824 -0.3008 0.8236 29290TIP3 H158769 8.648 2.232 10.923 1.4192 -0.7184 2.7558 29290TIP3 H258770 8.511 2.183 10.882 0.5126 2.8763 1.0591 29291TIP3 OH258771 9.524 10.729 13.662 0.1538 -0.0347 0.2964 29291TIP3 H158772 9.437 10.767 13.651 0.6836 1.9267 2.2804 29291TIP3 H258773 9.508 10.636 13.681 -1.3239 -0.2560 -1.7332 29292TIP3 OH258774 6.986 11.651 10.695 0.0831 0.1513 0.0975 29292TIP3 H158775 6.933 11.605 10.630 -1.5903 0.6820 1.0080 29292TIP3 H258776 7.071 11.609 10.691 -0.1243 -0.1872 -2.0354 29293TIP3 OH258777 6.156 10.675 11.620 -0.6090 0.0333 0.5949 29293TIP3 H158778 6.135 10.768 11.616 -2.7093 -0.3794 0.9543 29293TIP3 H258779 6.080 10.635 11.663 -0.1420 -1.9603 -0.3215 29294TIP3 OH258780 5.024 5.538 5.940 0.2728 -0.0962 0.1194 29294TIP3 H158781 4.980 5.603 5.886 -1.2846 -1.7933 -0.7472 29294TIP3 H258782 5.114 5.536 5.908 -0.2019 0.1551 -1.2705 29295TIP3 OH258783 9.136 3.871 1.459 -0.2020 0.5988 -0.1002 29295TIP3 H158784 9.130 3.844 1.367 1.3227 -2.0120 0.4651 29295TIP3 H258785 9.046 3.894 1.483 -0.7160 0.8776 -2.0924 29296TIP3 OH258786 10.358 4.003 2.889 0.6737 0.2421 0.0921 29296TIP3 H158787 10.314 4.089 2.890 1.8030 0.8581 -1.1839 29296TIP3 H258788 10.450 4.023 2.877 1.1027 -1.1326 0.8739 29297TIP3 OH258789 0.530 5.296 12.414 -0.1645 0.0194 -0.1566 29297TIP3 H158790 0.498 5.269 12.329 0.3873 -0.5995 -0.1739 29297TIP3 H258791 0.459 5.348 12.451 -0.3105 0.5040 -1.0930 29298TIP3 OH258792 3.548 2.215 10.635 0.2966 -0.5392 0.2253 29298TIP3 H158793 3.489 2.236 10.563 -0.9905 0.4973 1.5161 29298TIP3 H258794 3.630 2.259 10.613 -0.3713 0.5338 -0.1699 29299TIP3 OH258795 1.992 5.620 5.528 0.3811 0.4799 0.2256 29299TIP3 H158796 2.060 5.577 5.579 -0.6590 0.2945 1.4880 29299TIP3 H258797 2.016 5.713 5.529 1.7373 0.1766 -1.1261 29300TIP3 OH258798 4.546 4.835 0.087 1.1925 0.2582 -0.3140 29300TIP3 H158799 4.455 4.858 0.068 1.3715 0.6660 -0.7101 29300TIP3 H258800 4.541 4.752 0.133 0.5766 0.6327 0.3044 29301TIP3 OH258801 6.665 2.237 12.767 0.0309 0.6101 -0.1724 29301TIP3 H158802 6.619 2.234 12.684 -0.3710 0.6836 0.0437 29301TIP3 H258803 6.630 2.162 12.816 0.6532 0.2534 -0.2710 29302TIP3 OH258804 10.952 0.847 0.685 -0.0003 -0.4172 0.0995 29302TIP3 H158805 10.950 0.849 0.780 -0.8127 -0.9114 0.1062 29302TIP3 H258806 10.922 0.934 0.658 -0.2407 -0.4352 0.3023 29303TIP3 OH258807 4.909 11.434 5.503 -0.3965 -1.0435 -0.0276 29303TIP3 H158808 4.974 11.425 5.433 -0.7802 2.3330 -1.0330 29303TIP3 H258809 4.845 11.496 5.468 0.2217 2.1536 3.7480 29304TIP3 OH258810 9.639 1.801 13.819 -0.5357 0.3281 -0.2291 29304TIP3 H158811 9.673 1.726 13.769 0.5878 0.3203 0.5012 29304TIP3 H258812 9.657 1.778 13.910 -0.1423 1.5047 0.0012 29305TIP3 OH258813 5.502 0.718 2.391 0.2770 -0.3608 0.2026 29305TIP3 H158814 5.508 0.790 2.329 -0.6660 0.2207 0.7553 29305TIP3 H258815 5.441 0.656 2.350 0.7885 -0.6650 -0.1007 29306TIP3 OH258816 0.266 7.372 10.895 -0.0819 -0.3873 0.2055 29306TIP3 H158817 0.349 7.324 10.888 0.2739 0.2389 0.1180 29306TIP3 H258818 0.234 7.353 10.983 0.9089 0.5829 0.7923 29307TIP3 OH258819 11.355 6.003 2.996 0.5561 -0.2458 0.0617 29307TIP3 H158820 11.305 6.032 2.919 2.7320 -1.8476 -2.0880 29307TIP3 H258821 11.398 6.083 3.027 -0.3784 0.4316 -0.3097 29308TIP3 OH258822 1.924 0.575 3.285 -0.1309 -0.4081 -0.1919 29308TIP3 H158823 1.958 0.569 3.375 -0.3005 1.4791 0.0215 29308TIP3 H258824 1.986 0.522 3.233 1.2038 0.2129 0.7039 29309TIP3 OH258825 11.189 5.970 0.907 -0.7586 0.3344 0.0779 29309TIP3 H158826 11.143 6.027 0.845 -0.3105 -0.1923 -0.7516 29309TIP3 H258827 11.281 5.992 0.896 -0.5452 -0.8244 -0.5373 29310TIP3 OH258828 6.363 8.896 12.776 -0.2211 0.2312 -0.0445 29310TIP3 H158829 6.271 8.889 12.752 -0.2888 -0.1080 0.2940 29310TIP3 H258830 6.370 8.981 12.819 -0.1269 0.7773 -1.1072 29311TIP3 OH258831 0.698 6.285 13.943 0.3893 -1.0143 0.0042 29311TIP3 H158832 0.607 6.279 13.913 0.6272 2.2471 -1.8719 29311TIP3 H258833 0.750 6.268 13.865 1.2072 1.2223 -0.0122 29312TIP3 OH258834 0.128 7.217 3.702 -0.4193 0.1244 -0.4732 29312TIP3 H158835 0.064 7.149 3.721 -0.7440 0.5805 0.1112 29312TIP3 H258836 0.207 7.190 3.748 -0.1047 -0.5752 -1.4161 29313TIP3 OH258837 10.457 7.703 4.213 0.5962 0.3627 0.4285 29313TIP3 H158838 10.362 7.696 4.215 0.5309 1.2245 0.6849 29313TIP3 H258839 10.477 7.780 4.265 1.5594 -0.8986 2.0525 29314TIP3 OH258840 4.260 1.618 2.749 -0.5362 -0.7694 -0.1775 29314TIP3 H158841 4.269 1.524 2.737 0.4503 -0.5725 -1.1768 29314TIP3 H258842 4.198 1.628 2.821 0.8521 -2.1927 1.2669 29315TIP3 OH258843 6.643 4.882 1.500 0.0841 -0.1924 -0.2446 29315TIP3 H158844 6.550 4.882 1.523 -0.0283 0.6868 -0.6908 29315TIP3 H258845 6.670 4.973 1.508 1.1784 -0.5833 0.9143 29316TIP3 OH258846 11.503 9.358 2.156 -0.1479 -0.0763 0.2280 29316TIP3 H158847 11.564 9.415 2.111 -1.6030 1.0926 -0.3432 29316TIP3 H258848 11.485 9.288 2.094 2.4170 -1.8308 1.2993 29317TIP3 OH258849 9.289 8.102 11.296 0.2214 -0.1703 0.5231 29317TIP3 H158850 9.275 8.139 11.383 0.4451 0.5861 0.2381 29317TIP3 H258851 9.368 8.144 11.264 -0.0301 -0.2181 -0.1757 29318TIP3 OH258852 9.294 6.941 11.570 0.2946 -0.2850 0.1685 29318TIP3 H158853 9.335 6.854 11.567 -1.2316 -1.0097 -1.0704 29318TIP3 H258854 9.214 6.927 11.620 0.2682 0.5378 0.3596 29319TIP3 OH258855 11.670 5.506 4.672 -0.6130 -0.3987 -0.1227 29319TIP3 H158856 11.611 5.475 4.604 0.2469 0.4558 -1.3080 29319TIP3 H258857 11.691 5.428 4.724 -3.7376 -0.5093 1.1750 29320TIP3 OH258858 3.537 7.479 13.335 -0.1000 0.6145 -0.5020 29320TIP3 H158859 3.591 7.533 13.393 -1.0276 1.4343 -0.3763 29320TIP3 H258860 3.550 7.390 13.366 -0.6873 1.0394 1.0853 29321TIP3 OH258861 3.001 9.456 11.977 -0.2269 0.4718 -0.4617 29321TIP3 H158862 2.990 9.550 11.989 -0.4886 0.6231 -1.7572 29321TIP3 H258863 3.065 9.431 12.044 -2.3106 1.0061 1.8449 29322TIP3 OH258864 9.554 5.280 1.364 0.0500 -0.1757 0.2912 29322TIP3 H158865 9.633 5.318 1.401 1.9177 -2.9234 -0.6069 29322TIP3 H258866 9.531 5.340 1.292 0.6566 1.2207 1.2166 29323TIP3 OH258867 7.923 4.245 5.017 0.1082 -0.4848 0.1516 29323TIP3 H158868 7.881 4.262 5.101 0.2988 0.0911 0.1372 29323TIP3 H258869 7.959 4.157 5.025 -0.0600 -0.5131 0.5942 29324TIP3 OH258870 10.971 6.390 4.032 0.4891 0.3033 -0.1170 29324TIP3 H158871 11.063 6.390 4.059 0.1633 -1.4472 1.1820 29324TIP3 H258872 10.922 6.400 4.114 -0.4897 -1.4740 -0.4309 29325TIP3 OH258873 8.378 4.391 10.195 0.3218 -0.0293 -0.3403 29325TIP3 H158874 8.326 4.361 10.121 0.6685 0.0975 -0.6366 29325TIP3 H258875 8.401 4.310 10.242 1.0348 -0.2206 -0.9918 29326TIP3 OH258876 6.460 3.581 1.681 -0.7762 0.3907 -0.2397 29326TIP3 H158877 6.547 3.562 1.717 1.0749 3.3223 -2.6430 29326TIP3 H258878 6.439 3.504 1.629 0.1284 -0.5638 0.7312 29327TIP3 OH258879 1.390 7.175 13.064 0.4134 -0.0907 -0.2809 29327TIP3 H158880 1.372 7.255 13.113 -0.3799 -0.1399 -0.4775 29327TIP3 H258881 1.481 7.184 13.035 0.7479 0.1334 0.8138 29328TIP3 OH258882 6.542 7.828 12.207 -0.0688 -0.5824 -0.0040 29328TIP3 H158883 6.636 7.824 12.191 -0.1846 -0.3435 -0.7667 29328TIP3 H258884 6.516 7.916 12.179 -0.4981 -0.5985 0.3288 29329TIP3 OH258885 7.245 3.346 11.319 -0.4762 -0.6559 0.2440 29329TIP3 H158886 7.225 3.258 11.285 0.1143 -0.5840 -0.3099 29329TIP3 H258887 7.288 3.390 11.246 -0.4050 -0.0348 0.6570 29330TIP3 OH258888 3.271 11.939 3.216 0.3437 -0.1323 0.9780 29330TIP3 H158889 3.251 11.847 3.199 -0.7741 0.2092 0.3514 29330TIP3 H258890 3.366 11.941 3.225 0.4359 -1.2654 0.4695 29331TIP3 OH258891 2.640 1.988 11.984 0.4288 -0.1577 -0.2063 29331TIP3 H158892 2.735 1.994 11.994 0.4366 -0.9796 0.3394 29331TIP3 H258893 2.605 2.023 12.066 0.2996 -0.9000 0.0643 29332TIP3 OH258894 0.827 10.574 12.273 -0.0680 0.0546 -0.0661 29332TIP3 H158895 0.814 10.481 12.253 -0.1255 0.2097 -0.7369 29332TIP3 H258896 0.913 10.594 12.237 0.3559 0.0335 0.8991 29333TIP3 OH258897 8.891 3.891 0.019 -0.5793 -0.5078 0.5252 29333TIP3 H158898 8.822 3.881 0.084 -0.5748 -0.0798 0.6006 29333TIP3 H258899 8.967 3.846 0.056 -0.3886 0.2672 1.1161 29334TIP3 OH258900 7.966 8.396 12.369 0.4297 -0.1856 -0.5196 29334TIP3 H158901 7.937 8.369 12.282 -0.4036 -1.0191 0.0060 29334TIP3 H258902 8.057 8.424 12.355 0.7460 -1.5266 -1.4374 29335TIP3 OH258903 5.706 10.000 14.699 0.0014 0.3565 -0.2507 29335TIP3 H158904 5.694 10.072 14.637 0.7328 0.3715 -0.3874 29335TIP3 H258905 5.798 9.975 14.689 0.4944 1.2239 1.7799 29336TIP3 OH258906 7.895 1.646 4.698 0.7808 0.0178 -0.1592 29336TIP3 H158907 7.870 1.730 4.660 0.7395 0.0274 -0.1109 29336TIP3 H258908 7.833 1.583 4.661 -1.9248 0.6080 2.9278 29337TIP3 OH258909 4.433 11.674 13.787 0.4528 0.0802 0.3730 29337TIP3 H158910 4.404 11.591 13.825 0.0007 0.0397 -0.0449 29337TIP3 H258911 4.354 11.710 13.747 1.2399 -0.7631 -2.1369 29338TIP3 OH258912 1.907 6.338 5.232 -0.3022 0.7015 0.5260 29338TIP3 H158913 1.831 6.354 5.288 -0.4394 0.0365 0.5435 29338TIP3 H258914 1.964 6.413 5.246 -0.7194 0.9501 0.9150 29339TIP3 OH258915 1.485 3.996 14.393 0.1091 -0.6435 -0.5294 29339TIP3 H158916 1.439 4.068 14.436 1.5006 -0.2777 0.4483 29339TIP3 H258917 1.451 3.995 14.304 0.2182 1.4063 -0.6455 29340TIP3 OH258918 10.898 0.117 2.346 -0.0634 0.3690 -0.1752 29340TIP3 H158919 10.832 0.073 2.400 0.1689 -0.9780 -0.9273 29340TIP3 H258920 10.968 0.140 2.408 -1.2969 1.9983 0.6595 29341TIP3 OH258921 2.412 7.146 14.613 0.3759 0.2518 0.2915 29341TIP3 H158922 2.479 7.213 14.610 1.6740 -0.9642 1.1254 29341TIP3 H258923 2.332 7.192 14.639 0.9308 1.6670 -0.4385 29342TIP3 OH258924 1.254 3.865 3.004 0.3634 0.5240 -0.1872 29342TIP3 H158925 1.337 3.839 2.965 -0.1094 -0.9102 -0.3044 29342TIP3 H258926 1.239 3.801 3.073 -0.6148 0.8043 -0.1239 29343TIP3 OH258927 4.995 5.303 3.208 0.0485 -0.6177 0.0102 29343TIP3 H158928 4.959 5.297 3.296 -0.1727 0.0464 -0.0284 29343TIP3 H258929 5.008 5.212 3.181 -2.6703 -0.9468 -0.4142 29344TIP3 OH258930 7.377 11.462 12.124 -0.3155 0.6760 0.5449 29344TIP3 H158931 7.314 11.431 12.189 0.5243 -2.3008 0.0679 29344TIP3 H258932 7.383 11.556 12.140 -3.5073 0.7783 1.7591 29345TIP3 OH258933 5.815 8.750 11.515 0.2533 -0.3105 0.4921 29345TIP3 H158934 5.827 8.839 11.546 1.5014 -0.2497 -0.0783 29345TIP3 H258935 5.744 8.715 11.568 -1.1954 1.4438 -0.2004 29346TIP3 OH258936 10.970 8.214 11.994 0.2001 -0.0037 0.2762 29346TIP3 H158937 10.975 8.142 12.057 -0.8001 -2.0069 -1.8000 29346TIP3 H258938 11.043 8.199 11.934 -1.3649 -0.7427 -1.5360 29347TIP3 OH258939 3.561 3.184 2.311 -0.2215 0.0317 -0.4258 29347TIP3 H158940 3.649 3.220 2.302 -0.6125 0.8977 -0.8329 29347TIP3 H258941 3.523 3.232 2.384 -1.8947 2.8834 -2.9675 29348TIP3 OH258942 10.069 6.183 4.319 -0.0572 0.5060 -1.0374 29348TIP3 H158943 10.157 6.189 4.281 0.5969 3.8865 0.6144 29348TIP3 H258944 10.074 6.108 4.379 1.7956 0.8001 -0.7722 29349TIP3 OH258945 8.496 6.345 9.351 0.1311 -0.0424 -0.9190 29349TIP3 H158946 8.425 6.410 9.349 0.6873 0.6512 0.6676 29349TIP3 H258947 8.516 6.329 9.259 -2.4076 -0.6277 -1.4486 29350TIP3 OH258948 5.407 8.647 0.530 -0.3210 -0.0095 0.4772 29350TIP3 H158949 5.327 8.666 0.580 -1.2148 -2.1855 -0.0167 29350TIP3 H258950 5.436 8.562 0.562 0.1338 -0.5945 -1.3742 29351TIP3 OH258951 2.632 9.211 1.323 -0.1946 -0.2065 0.3296 29351TIP3 H158952 2.594 9.138 1.274 0.4438 -0.1843 -0.2074 29351TIP3 H258953 2.721 9.220 1.289 -0.0495 0.4079 0.8441 29352TIP3 OH258954 5.586 4.201 12.826 0.2836 0.0843 -0.6674 29352TIP3 H158955 5.659 4.164 12.875 0.9211 0.2699 -1.4523 29352TIP3 H258956 5.623 4.278 12.783 -1.3147 2.5745 2.0426 29353TIP3 OH258957 6.458 2.832 9.329 -0.1867 -0.5088 0.1452 29353TIP3 H158958 6.455 2.791 9.242 2.2289 -1.8153 0.5896 29353TIP3 H258959 6.451 2.926 9.311 0.1250 -0.7553 -1.4534 29354TIP3 OH258960 1.400 3.991 3.269 0.6749 0.3460 -0.0980 29354TIP3 H158961 1.308 3.964 3.275 0.2664 1.6879 0.0497 29354TIP3 H258962 1.410 4.056 3.338 1.7940 0.1032 -0.0101 29355TIP3 OH258963 1.906 2.929 11.503 -0.1578 -0.8160 0.3756 29355TIP3 H158964 1.862 2.937 11.588 1.0672 -0.0672 0.9680 29355TIP3 H258965 1.945 3.015 11.488 -0.5174 -0.8780 -1.0634 29356TIP3 OH258966 9.224 6.852 13.602 -0.4428 -0.5296 -1.0298 29356TIP3 H158967 9.240 6.898 13.519 0.2602 0.2478 -0.4746 29356TIP3 H258968 9.240 6.918 13.669 -1.3118 -1.0717 -0.2731 29357TIP3 OH258969 2.767 0.455 0.654 -0.9749 0.2355 0.7712 29357TIP3 H158970 2.780 0.406 0.735 0.1598 0.8596 0.9900 29357TIP3 H258971 2.677 0.436 0.628 -1.2778 -0.1556 2.0518 29358TIP3 OH258972 9.331 10.469 4.877 -0.2826 -0.2740 -0.1693 29358TIP3 H158973 9.356 10.558 4.902 -0.9810 0.4243 -1.8086 29358TIP3 H258974 9.333 10.469 4.781 0.6933 -2.3303 -0.2175 29359TIP3 OH258975 9.335 7.082 12.788 0.5019 -0.2503 -0.0805 29359TIP3 H158976 9.373 7.157 12.743 0.1851 -0.2774 -0.3938 29359TIP3 H258977 9.381 7.078 12.872 -0.1461 0.8697 0.3393 29360TIP3 OH258978 7.786 2.470 10.963 -0.0016 0.2099 0.1362 29360TIP3 H158979 7.790 2.478 11.058 0.6366 -2.2626 0.3918 29360TIP3 H258980 7.877 2.471 10.935 -0.2055 1.4208 -0.5210 29361TIP3 OH258981 10.048 9.497 10.404 0.1439 -0.4448 0.1189 29361TIP3 H158982 10.107 9.427 10.432 1.8595 1.5427 1.8122 29361TIP3 H258983 10.099 9.548 10.342 -1.0500 -0.5674 -1.0099 29362TIP3 OH258984 9.770 2.251 10.310 0.0355 -0.4884 0.7085 29362TIP3 H158985 9.787 2.157 10.311 1.6172 -0.2476 2.7389 29362TIP3 H258986 9.719 2.268 10.389 -1.0615 0.2539 -0.1293 29363TIP3 OH258987 2.343 0.303 11.674 0.0936 -0.4595 0.1201 29363TIP3 H158988 2.438 0.307 11.664 0.1972 -0.2987 1.0456 29363TIP3 H258989 2.323 0.209 11.673 -0.0026 -0.4714 -2.0910 29364TIP3 OH258990 2.063 2.733 14.522 0.6749 0.9567 0.0111 29364TIP3 H158991 2.076 2.825 14.543 1.3654 1.1061 -0.9604 29364TIP3 H258992 2.124 2.716 14.450 -0.1043 -0.0167 -0.4543 29365TIP3 OH258993 6.600 7.599 5.810 0.2128 -0.0829 0.2852 29365TIP3 H158994 6.611 7.691 5.837 2.9856 0.6969 -2.7696 29365TIP3 H258995 6.511 7.594 5.778 -0.9505 0.6640 3.0743 29366TIP3 OH258996 12.069 6.815 4.954 -0.3465 -0.0477 -0.0640 29366TIP3 H158997 12.094 6.749 4.890 1.2622 -0.8787 1.3300 29366TIP3 H258998 12.087 6.774 5.039 0.4275 2.0605 0.8636 29367TIP3 OH258999 10.257 0.900 4.489 0.7442 0.6610 -0.1181 29367TIP3 H159000 10.303 0.984 4.496 2.3945 -0.2658 0.9294 29367TIP3 H259001 10.184 0.917 4.429 -1.0352 3.7059 2.5838 29368TIP3 OH259002 4.400 7.091 13.713 0.5647 -0.3777 -0.2305 29368TIP3 H159003 4.389 7.035 13.790 -0.7638 0.0336 -0.0924 29368TIP3 H259004 4.333 7.159 13.723 0.8006 0.0566 -1.4260 29369TIP3 OH259005 9.715 3.863 1.182 -0.5550 0.1873 0.3427 29369TIP3 H159006 9.769 3.821 1.249 -1.7211 -3.2254 -0.6226 29369TIP3 H259007 9.766 3.938 1.153 1.9682 -0.7777 1.9761 29370TIP3 OH259008 8.840 8.482 1.558 -0.1783 0.2152 -0.6738 29370TIP3 H159009 8.908 8.415 1.570 -1.6555 -1.1478 0.8025 29370TIP3 H259010 8.805 8.495 1.646 -5.6957 -3.5227 -1.8094 29371TIP3 OH259011 8.776 11.208 9.286 -0.0851 0.1615 -0.2513 29371TIP3 H159012 8.697 11.246 9.248 -0.4334 -0.9088 -0.6484 29371TIP3 H259013 8.771 11.115 9.262 1.2526 0.0651 -0.2069 29372TIP3 OH259014 6.733 2.414 10.262 0.6706 -0.4461 0.5056 29372TIP3 H159015 6.804 2.384 10.319 1.2704 -0.7137 -0.3525 29372TIP3 H259016 6.696 2.333 10.226 0.6355 -0.2685 0.1356 29373TIP3 OH259017 9.443 9.697 14.758 0.4538 -0.4291 0.6366 29373TIP3 H159018 9.537 9.688 14.747 0.6867 -0.6417 2.4466 29373TIP3 H259019 9.408 9.609 14.744 0.3697 -0.1600 -1.0409 29374TIP3 OH259020 7.742 9.500 0.884 0.3346 -0.6156 -0.4997 29374TIP3 H159021 7.792 9.544 0.953 -0.9581 -1.3216 0.9455 29374TIP3 H259022 7.787 9.524 0.803 1.1667 1.2781 0.4575 29375TIP3 OH259023 5.786 11.953 13.247 -0.2729 -0.5207 -0.7677 29375TIP3 H159024 5.696 11.947 13.279 -0.5028 3.0417 -0.3434 29375TIP3 H259025 5.837 11.976 13.324 0.2335 1.6163 -1.6588 29376TIP3 OH259026 11.988 1.356 0.459 -0.0527 -0.1161 -0.0304 29376TIP3 H159027 12.024 1.315 0.538 -2.5050 0.5953 1.5801 29376TIP3 H259028 11.918 1.296 0.431 1.2218 -0.6947 -2.1215 29377TIP3 OH259029 2.631 11.982 6.067 0.9621 -0.0856 0.2725 29377TIP3 H159030 2.704 11.955 6.123 0.0177 0.4806 1.8325 29377TIP3 H259031 2.567 12.020 6.127 0.3503 1.5635 -1.3266 29378TIP3 OH259032 4.075 0.176 3.380 0.0711 0.0678 -0.0915 29378TIP3 H159033 4.137 0.127 3.434 -0.8165 -0.2262 0.6800 29378TIP3 H259034 4.003 0.198 3.439 -1.2348 -0.8230 -1.2894 29379TIP3 OH259035 6.066 2.982 9.772 0.0077 -0.4345 0.5939 29379TIP3 H159036 6.119 3.049 9.730 -0.6473 0.1344 0.6644 29379TIP3 H259037 6.129 2.916 9.801 0.6181 -0.0370 0.1795 29380TIP3 OH259038 5.930 0.621 11.003 0.1857 0.2361 0.1344 29380TIP3 H159039 5.987 0.557 11.045 0.8451 0.0674 -0.9835 29380TIP3 H259040 5.846 0.575 10.993 0.2127 0.0641 0.6785 29381TIP3 OH259041 3.858 3.757 12.059 0.1171 0.0735 -0.2213 29381TIP3 H159042 3.763 3.749 12.051 0.2054 -1.1502 -0.1948 29381TIP3 H259043 3.871 3.832 12.118 -0.8479 -0.4991 0.7505 29382TIP3 OH259044 6.061 2.019 1.575 0.0592 -0.2174 0.2988 29382TIP3 H159045 6.091 2.077 1.646 0.1473 -1.2618 1.1408 29382TIP3 H259046 5.999 2.072 1.526 0.2785 0.6604 0.9326 29383TIP3 OH259047 2.765 0.262 0.851 0.2973 -0.2503 -0.0747 29383TIP3 H159048 2.771 0.296 0.940 -1.1209 -0.4050 0.1091 29383TIP3 H259049 2.731 0.173 0.861 3.1853 -1.5225 -0.6047 29384TIP3 OH259050 6.370 0.073 4.382 0.2431 -0.0816 -0.3699 29384TIP3 H159051 6.465 0.064 4.376 0.5748 0.6311 2.3590 29384TIP3 H259052 6.341 12.118 4.430 -0.5007 -0.1101 -0.8423 29385TIP3 OH259053 0.915 6.735 1.065 0.4979 -0.5065 -0.0721 29385TIP3 H159054 0.879 6.702 1.148 2.3253 -3.0512 -0.1908 29385TIP3 H259055 0.935 6.827 1.083 -1.2031 -0.3937 1.5734 29386TIP3 OH259056 6.882 6.223 0.985 -0.7687 0.2463 -0.0665 29386TIP3 H159057 6.918 6.206 1.071 -2.5294 2.2767 1.1809 29386TIP3 H259058 6.791 6.247 1.002 -0.5005 3.2660 -2.1887 29387TIP3 OH259059 10.641 9.004 2.958 -0.1120 0.3285 -0.2203 29387TIP3 H159060 10.650 9.062 3.033 -1.4336 0.6281 -0.2537 29387TIP3 H259061 10.705 8.935 2.972 -0.3888 0.3357 1.2350 29388TIP3 OH259062 3.127 10.356 10.709 0.0546 -0.3760 1.0158 29388TIP3 H159063 3.082 10.277 10.679 -0.8430 -0.0239 1.3737 29388TIP3 H259064 3.084 10.377 10.792 0.3111 0.4552 0.9455 29389TIP3 OH259065 7.340 1.424 4.162 -0.0037 0.5085 0.6637 29389TIP3 H159066 7.262 1.480 4.155 0.2162 0.8319 0.8151 29389TIP3 H259067 7.345 1.402 4.255 0.1342 0.5557 0.6674 29390TIP3 OH259068 4.933 11.191 6.485 0.0733 -0.2325 -0.3046 29390TIP3 H159069 4.939 11.098 6.504 1.1054 -0.2793 -0.8127 29390TIP3 H259070 4.977 11.202 6.400 -0.1830 0.6835 -0.3348 29391TIP3 OH259071 2.220 8.529 4.906 -0.5468 -0.1104 0.7640 29391TIP3 H159072 2.304 8.484 4.912 -0.5859 -0.1719 0.8406 29391TIP3 H259073 2.219 8.589 4.981 0.2399 1.2431 -0.2602 29392TIP3 OH259074 4.040 5.269 6.019 0.2968 0.4825 0.2281 29392TIP3 H159075 3.980 5.325 5.970 -2.1831 0.5601 3.0527 29392TIP3 H259076 4.098 5.330 6.064 1.4943 0.4686 -1.2352 29393TIP3 OH259077 4.253 8.610 1.955 -0.1617 -0.5254 -0.3366 29393TIP3 H159078 4.281 8.632 2.044 -2.7351 0.7325 0.2665 29393TIP3 H259079 4.157 8.607 1.960 -0.4245 0.1512 -3.1953 29394TIP3 OH259080 1.945 1.971 2.331 -0.8323 -0.5532 0.4732 29394TIP3 H159081 2.007 1.898 2.334 -0.6116 -0.4187 -0.4599 29394TIP3 H259082 1.950 2.010 2.419 0.1143 -0.7863 0.5374 29395TIP3 OH259083 8.647 1.067 11.223 -0.3244 0.3179 -0.4673 29395TIP3 H159084 8.646 1.013 11.302 -0.9716 0.6634 -0.2260 29395TIP3 H259085 8.702 1.020 11.162 1.2110 0.6536 0.6041 29396TIP3 OH259086 10.698 3.321 14.380 0.6016 -0.0841 0.6122 29396TIP3 H159087 10.604 3.315 14.398 0.0065 0.1481 -1.9593 29396TIP3 H259088 10.720 3.413 14.393 0.5679 -0.1932 1.5023 29397TIP3 OH259089 11.031 5.513 12.777 -0.1150 -0.6805 -0.1276 29397TIP3 H159090 11.122 5.525 12.750 -0.2636 -2.5152 -1.6195 29397TIP3 H259091 11.009 5.594 12.823 2.2616 -0.2012 0.2910 29398TIP3 OH259092 11.489 6.638 0.822 -0.2289 0.6449 -0.2554 29398TIP3 H159093 11.515 6.553 0.788 -0.1096 0.2996 0.6740 29398TIP3 H259094 11.411 6.620 0.875 1.5725 0.5363 2.5855 29399TIP3 OH259095 4.453 4.217 4.055 0.0339 -0.6307 0.3881 29399TIP3 H159096 4.477 4.263 3.974 -0.2325 -0.5583 0.3501 29399TIP3 H259097 4.419 4.133 4.026 -0.5831 -0.3864 0.3927 29400TIP3 OH259098 7.549 5.621 14.940 -0.0007 -0.7106 -0.6247 29400TIP3 H159099 7.543 5.678 14.863 -2.3978 -0.3702 -0.2439 29400TIP3 H259100 7.555 5.533 14.904 -1.8172 -0.6141 -1.2483 29401TIP3 OH259101 6.679 5.766 1.166 0.1618 0.1500 -0.2700 29401TIP3 H159102 6.699 5.848 1.211 0.0763 -0.0499 0.1359 29401TIP3 H259103 6.616 5.722 1.223 0.5721 -0.4186 -0.2503 29402TIP3 OH259104 9.420 2.555 5.704 -0.0294 0.1792 -0.1545 29402TIP3 H159105 9.356 2.486 5.722 -2.2252 2.1686 0.1734 29402TIP3 H259106 9.405 2.580 5.613 -1.2837 2.0768 0.5047 29403TIP3 OH259107 7.529 7.876 10.470 -0.6064 -0.6245 0.1738 29403TIP3 H159108 7.505 7.957 10.425 0.4723 -1.4562 -2.0796 29403TIP3 H259109 7.584 7.904 10.543 1.6626 0.6730 -1.8655 29404TIP3 OH259110 0.212 4.973 12.166 -0.2839 -0.4781 -0.0534 29404TIP3 H159111 0.198 5.040 12.234 -0.1713 -1.3138 0.8202 29404TIP3 H259112 0.221 5.023 12.085 -1.5247 0.4867 0.3617 29405TIP3 OH259113 7.434 7.799 11.459 -0.2894 -0.0743 -0.4421 29405TIP3 H159114 7.353 7.849 11.451 -0.9870 -1.0624 0.2455 29405TIP3 H259115 7.503 7.864 11.445 -1.1900 0.7098 -1.4011 29406TIP3 OH259116 10.602 5.301 10.338 -0.2344 0.1010 0.3809 29406TIP3 H159117 10.583 5.328 10.249 -0.2934 -0.4794 0.2200 29406TIP3 H259118 10.576 5.376 10.392 2.0156 1.4457 -0.2645 29407TIP3 OH259119 10.993 2.667 14.555 0.1707 -0.1913 -0.4723 29407TIP3 H159120 10.965 2.702 14.640 1.2852 -0.0436 -0.1493 29407TIP3 H259121 10.923 2.607 14.530 -1.1370 1.2343 -0.4033 29408TIP3 OH259122 5.415 4.059 12.664 -0.1805 0.6642 -0.3918 29408TIP3 H159123 5.501 4.090 12.691 0.1934 0.0682 -0.8833 29408TIP3 H259124 5.365 4.054 12.746 0.5580 0.0714 0.0305 29409TIP3 OH259125 2.618 3.202 3.703 0.5166 -0.0609 -0.3779 29409TIP3 H159126 2.707 3.224 3.673 0.9253 -1.8664 -0.6054 29409TIP3 H259127 2.615 3.236 3.793 0.9775 1.1453 -0.7979 29410TIP3 OH259128 3.207 10.046 12.531 -0.2300 0.9405 0.3771 29410TIP3 H159129 3.225 9.953 12.522 -2.6761 0.4334 0.0739 29410TIP3 H259130 3.190 10.059 12.624 -0.4059 0.9701 0.3413 29411TIP3 OH259131 5.100 2.650 14.652 0.1326 -0.3999 -0.5412 29411TIP3 H159132 5.056 2.731 14.625 -0.0261 -0.5090 -0.6161 29411TIP3 H259133 5.187 2.677 14.678 0.1859 -0.2480 -0.8700 29412TIP3 OH259134 5.701 4.980 4.719 -0.2164 0.0089 0.3162 29412TIP3 H159135 5.779 4.955 4.769 0.9704 0.7460 -1.1077 29412TIP3 H259136 5.694 4.914 4.650 -0.2682 0.4965 -0.1517 29413TIP3 OH259137 4.757 4.128 1.940 -0.6693 -0.1677 -0.7340 29413TIP3 H159138 4.834 4.094 1.984 -2.2423 -1.8388 0.9255 29413TIP3 H259139 4.775 4.222 1.929 1.5070 -0.4861 -0.2974 29414TIP3 OH259140 10.646 7.697 0.988 -0.1052 -0.0221 -0.2495 29414TIP3 H159141 10.631 7.674 1.079 -0.8786 -1.5389 -0.7304 29414TIP3 H259142 10.592 7.637 0.938 1.6196 -0.4083 -1.7799 29415TIP3 OH259143 6.125 3.793 1.391 0.3268 0.1761 -0.1082 29415TIP3 H159144 6.151 3.835 1.309 -1.3266 -0.8201 -1.1997 29415TIP3 H259145 6.040 3.832 1.412 0.0057 -0.7095 0.2768 29416TIP3 OH259146 1.859 9.908 0.911 -0.1279 0.1530 -0.2333 29416TIP3 H159147 1.800 9.980 0.932 0.2341 0.3399 0.1498 29416TIP3 H259148 1.829 9.836 0.968 -0.5813 -0.0494 -0.7206 29417TIP3 OH259149 7.671 0.396 0.463 -0.5949 0.5262 0.4196 29417TIP3 H159150 7.734 0.337 0.506 -0.9680 1.0758 1.7612 29417TIP3 H259151 7.718 0.427 0.385 -0.8727 -2.5497 -1.1140 29418TIP3 OH259152 11.162 10.115 0.278 0.0550 0.4462 0.2402 29418TIP3 H159153 11.233 10.164 0.236 0.6186 2.0786 2.8509 29418TIP3 H259154 11.191 10.105 0.369 -2.4311 -0.0823 1.0514 29419TIP3 OH259155 10.879 6.260 14.265 -0.6719 0.2540 -0.1637 29419TIP3 H159156 10.787 6.236 14.257 -0.4711 -0.1404 -1.3795 29419TIP3 H259157 10.901 6.241 14.357 -1.6034 -0.3140 -0.0513 29420TIP3 OH259158 10.096 7.892 14.143 0.1354 -0.4141 0.3199 29420TIP3 H159159 10.103 7.914 14.050 1.0302 -2.8304 -0.2474 29420TIP3 H259160 10.037 7.816 14.145 0.7355 -0.8691 1.6412 29421TIP3 OH259161 8.589 4.152 1.151 0.5711 -0.2218 0.1507 29421TIP3 H159162 8.541 4.166 1.069 1.4160 -0.8909 -0.4782 29421TIP3 H259163 8.669 4.203 1.140 0.3135 0.3551 0.9149 29422TIP3 OH259164 7.199 5.900 12.742 0.3361 0.3229 -0.9892 29422TIP3 H159165 7.205 5.958 12.666 1.2849 0.2011 -1.0183 29422TIP3 H259166 7.286 5.861 12.750 -0.0690 -0.5352 -0.5189 29423TIP3 OH259167 0.191 0.080 15.205 0.0357 0.0012 -0.2385 29423TIP3 H159168 0.164 12.115 15.232 -1.9267 0.2855 -1.0876 29423TIP3 H259169 0.269 0.066 15.151 0.3935 -1.0968 0.5262 29424TIP3 OH259170 7.332 11.705 1.938 -0.2149 -0.1115 -0.1145 29424TIP3 H159171 7.368 11.707 1.849 0.7127 0.5337 0.2544 29424TIP3 H259172 7.410 11.704 1.995 -0.7390 2.1717 0.7332 29425TIP3 OH259173 1.034 9.070 9.770 0.5295 0.0019 -0.3852 29425TIP3 H159174 0.940 9.089 9.762 1.1978 3.2234 -2.8303 29425TIP3 H259175 1.076 9.130 9.708 4.4586 0.7958 2.6635 29426TIP3 OH259176 8.966 0.086 12.681 -0.2899 -0.9536 -0.3474 29426TIP3 H159177 8.881 0.042 12.685 -0.1024 -1.4366 -1.3937 29426TIP3 H259178 9.023 0.034 12.738 -0.9923 0.1191 1.4156 29427TIP3 OH259179 5.013 0.968 10.261 0.7063 -0.1117 0.4709 29427TIP3 H159180 5.012 1.000 10.351 -0.8710 0.2543 0.3425 29427TIP3 H259181 5.020 0.873 10.269 -0.9318 -0.2133 1.0505 29428TIP3 OH259182 10.102 11.403 4.644 0.8979 0.0195 0.1725 29428TIP3 H159183 10.164 11.436 4.579 -0.2584 -0.6741 -1.3275 29428TIP3 H259184 10.040 11.474 4.657 0.3863 -0.2968 -0.4776 29429TIP3 OH259185 4.907 0.811 2.663 0.1059 -0.5839 -0.4167 29429TIP3 H159186 4.852 0.826 2.586 -0.2457 2.4385 0.2913 29429TIP3 H259187 4.997 0.821 2.631 -0.0143 -0.0002 -0.5929 29430TIP3 OH259188 5.719 6.924 14.604 0.0191 -0.6859 0.0386 29430TIP3 H159189 5.760 6.970 14.532 2.5073 0.6224 2.1189 29430TIP3 H259190 5.781 6.855 14.627 -0.7749 -1.1540 0.8707 29431TIP3 OH259191 11.973 1.585 3.083 -0.1354 0.3973 0.7049 29431TIP3 H159192 12.044 1.649 3.081 0.8301 -0.6498 -0.6025 29431TIP3 H259193 11.932 1.591 2.997 1.7294 -2.5128 -0.5614 29432TIP3 OH259194 7.957 9.657 2.602 0.1553 0.1437 -0.0530 29432TIP3 H159195 8.037 9.619 2.639 0.6751 1.2641 0.0306 29432TIP3 H259196 7.903 9.581 2.577 1.8001 -0.6715 -1.3621 29433TIP3 OH259197 11.369 8.673 13.793 -0.0185 0.0232 0.3093 29433TIP3 H159198 11.287 8.700 13.753 0.0883 -0.5338 -0.2856 29433TIP3 H259199 11.393 8.592 13.748 1.3385 0.6759 -0.1815 29434TIP3 OH259200 11.239 1.326 10.111 0.2758 -0.3458 -0.0123 29434TIP3 H159201 11.277 1.413 10.122 -2.4461 0.8863 0.7197 29434TIP3 H259202 11.160 1.328 10.166 -1.0491 -2.4927 -1.6744 29435TIP3 OH259203 4.774 8.311 10.836 0.0328 -0.5757 0.3619 29435TIP3 H159204 4.821 8.378 10.885 0.2809 -1.4697 1.3584 29435TIP3 H259205 4.810 8.317 10.747 2.3987 -1.5209 1.1751 29436TIP3 OH259206 3.640 7.549 15.026 0.5507 0.4825 -0.5290 29436TIP3 H159207 3.701 7.563 15.099 -1.9392 1.9216 1.4537 29436TIP3 H259208 3.678 7.598 14.953 1.6974 1.4744 0.6866 29437TIP3 OH259209 5.090 8.703 5.302 0.0310 0.2821 -0.1172 29437TIP3 H159210 5.038 8.681 5.225 0.0408 -1.1970 0.2684 29437TIP3 H259211 5.034 8.681 5.376 1.6838 -2.9607 0.3455 29438TIP3 OH259212 11.303 2.876 15.277 0.8778 1.0393 -0.2279 29438TIP3 H159213 11.289 2.918 15.362 -0.5628 -1.3709 0.8307 29438TIP3 H259214 11.258 2.792 15.284 0.5522 0.8100 -3.4679 29439TIP3 OH259215 3.656 9.770 5.282 0.3407 0.6697 0.4383 29439TIP3 H159216 3.634 9.696 5.226 1.0000 1.6140 -1.1272 29439TIP3 H259217 3.591 9.767 5.353 -0.7123 -0.3814 -0.5322 29440TIP3 OH259218 0.824 1.887 11.251 -0.8077 -0.3703 0.7426 29440TIP3 H159219 0.742 1.869 11.206 0.2390 -1.0880 -0.9918 29440TIP3 H259220 0.850 1.802 11.287 -0.8695 -0.1252 1.3702 29441TIP3 OH259221 3.456 11.044 10.487 0.3522 0.1299 0.3941 29441TIP3 H159222 3.392 10.991 10.533 1.5351 -0.6689 1.1681 29441TIP3 H259223 3.421 11.052 10.398 -1.1768 0.3727 0.9787 29442TIP3 OH259224 9.036 4.222 14.585 -0.0382 -0.4217 0.0510 29442TIP3 H159225 9.107 4.170 14.622 1.0908 1.5564 0.8192 29442TIP3 H259226 8.962 4.204 14.643 -0.0278 -1.9748 -0.3556 29443TIP3 OH259227 10.344 10.517 14.105 -0.2372 -0.3136 -0.3319 29443TIP3 H159228 10.277 10.560 14.051 2.0416 2.3454 -1.3211 29443TIP3 H259229 10.398 10.470 14.042 1.3150 1.2292 -0.2433 29444TIP3 OH259230 8.407 1.001 13.370 0.3090 -0.5390 0.1891 29444TIP3 H159231 8.392 0.907 13.377 0.8355 -0.8407 -1.9897 29444TIP3 H259232 8.374 1.024 13.283 -0.3195 1.4201 0.8982 29445TIP3 OH259233 10.245 2.504 0.223 -0.3793 -0.2117 -0.6972 29445TIP3 H159234 10.309 2.569 0.252 -1.3543 0.1448 0.7130 29445TIP3 H259235 10.160 2.545 0.239 -0.9904 -1.1167 -1.5136 29446TIP3 OH259236 9.620 4.079 12.056 0.0176 -0.3933 -0.1721 29446TIP3 H159237 9.669 4.142 12.003 0.0681 -0.5120 -0.2684 29446TIP3 H259238 9.528 4.098 12.036 0.0512 -1.2955 -1.3359 29447TIP3 OH259239 11.622 5.653 3.562 0.2441 0.1904 -0.5000 29447TIP3 H159240 11.540 5.697 3.586 0.5444 -0.2645 1.5232 29447TIP3 H259241 11.625 5.660 3.466 -1.8363 0.7571 -0.5847 29448TIP3 OH259242 3.820 7.427 1.280 0.1413 0.3381 -0.3121 29448TIP3 H159243 3.906 7.418 1.239 -0.8967 2.4374 -3.2378 29448TIP3 H259244 3.821 7.516 1.318 -0.6932 0.3493 -0.3012 29449TIP3 OH259245 10.821 4.101 5.646 -0.0777 0.6800 -0.4192 29449TIP3 H159246 10.864 4.091 5.561 0.1790 -3.5436 0.0003 29449TIP3 H259247 10.893 4.117 5.707 -0.0361 1.6112 -0.6980 29450TIP3 OH259248 6.434 7.584 13.658 0.1438 -0.2817 -0.0565 29450TIP3 H159249 6.355 7.606 13.608 1.1080 1.7782 -0.7511 29450TIP3 H259250 6.408 7.596 13.750 -0.4477 0.0591 -0.2630 29451TIP3 OH259251 0.038 8.129 2.282 0.1884 -0.2284 -0.2748 29451TIP3 H159252 12.096 8.104 2.216 1.3415 -0.3479 -1.4103 29451TIP3 H259253 0.017 8.074 2.357 0.0470 -1.5603 -1.2418 29452TIP3 OH259254 7.888 5.331 11.865 0.1307 -0.3147 -0.0902 29452TIP3 H159255 7.906 5.423 11.847 -0.8965 -0.2247 -0.7412 29452TIP3 H259256 7.797 5.329 11.893 -0.9457 -1.4408 -3.2013 29453TIP3 OH259257 11.464 5.274 13.969 -0.7431 -0.0521 0.0889 29453TIP3 H159258 11.457 5.333 13.894 -1.1781 -0.8895 -0.5525 29453TIP3 H259259 11.550 5.234 13.959 -1.0673 -0.6539 -0.3471 29454TIP3 OH259260 7.561 6.444 13.488 0.3709 0.6133 -0.5949 29454TIP3 H159261 7.517 6.434 13.404 -1.0162 -0.0028 0.1737 29454TIP3 H259262 7.648 6.405 13.474 0.7743 1.9400 -2.1574 29455TIP3 OH259263 6.355 3.029 15.205 0.8385 -0.6432 -0.4758 29455TIP3 H159264 6.353 2.933 15.202 -3.9398 -0.8027 -0.5742 29455TIP3 H259265 6.387 3.055 15.119 2.1618 -2.1100 -0.4727 29456TIP3 OH259266 6.451 10.740 13.125 -0.1256 -0.3765 -0.7861 29456TIP3 H159267 6.385 10.677 13.154 -1.2624 1.6054 1.2748 29456TIP3 H259268 6.401 10.809 13.082 0.5060 1.1740 0.8271 29457TIP3 OH259269 11.649 11.211 13.934 -0.3951 0.3694 -0.3204 29457TIP3 H159270 11.594 11.286 13.911 -1.1912 0.5230 1.9158 29457TIP3 H259271 11.600 11.165 14.002 3.0255 1.6817 3.4112 29458TIP3 OH259272 11.212 0.814 0.714 -0.2970 0.3894 -0.2338 29458TIP3 H159273 11.132 0.845 0.671 -0.0873 -0.3373 -1.1958 29458TIP3 H259274 11.184 0.738 0.765 -0.1579 -0.1107 -0.8941 29459TIP3 OH259275 9.002 3.668 2.147 0.0470 -0.1026 0.2776 29459TIP3 H159276 9.051 3.612 2.207 1.6338 -0.6608 -1.4540 29459TIP3 H259277 9.059 3.743 2.132 1.2183 -1.4536 -2.9282 29460TIP3 OH259278 5.296 11.165 5.513 0.2846 0.1523 -0.2283 29460TIP3 H159279 5.348 11.201 5.585 1.5601 -1.0974 -0.4585 29460TIP3 H259280 5.208 11.155 5.549 0.5584 0.8862 0.6862 29461TIP3 OH259281 7.959 8.263 1.929 0.5725 -0.1324 0.4383 29461TIP3 H159282 7.891 8.212 1.972 2.6587 -1.1035 2.8518 29461TIP3 H259283 7.934 8.354 1.945 -0.7763 -0.4321 0.1576 29462TIP3 OH259284 6.763 10.462 11.674 -0.0494 -0.0827 0.4627 29462TIP3 H159285 6.679 10.459 11.719 -0.8873 -0.6248 -1.0690 29462TIP3 H259286 6.828 10.455 11.744 -1.2249 1.4506 1.7780 29463TIP3 OH259287 5.560 2.893 14.373 0.4018 -0.6276 0.0447 29463TIP3 H159288 5.490 2.932 14.320 0.2133 -0.5950 0.3166 29463TIP3 H259289 5.514 2.853 14.447 0.7202 -0.0020 0.5979 29464TIP3 OH259290 6.368 0.137 8.418 -0.0780 -0.0063 0.5061 29464TIP3 H159291 6.422 0.212 8.390 -1.4093 1.0472 0.6547 29464TIP3 H259292 6.281 0.158 8.386 -0.6597 -1.0852 1.3427 29465TIP3 OH259293 2.515 7.019 12.453 0.7656 -0.1005 0.1737 29465TIP3 H159294 2.482 6.994 12.366 0.1586 -1.5162 0.7720 29465TIP3 H259295 2.446 6.990 12.514 0.9184 1.3808 1.1060 29466TIP3 OH259296 10.611 11.309 4.449 -0.0269 0.0220 0.1903 29466TIP3 H159297 10.637 11.235 4.504 1.6259 -1.0323 -1.8677 29466TIP3 H259298 10.591 11.270 4.363 -1.4824 1.7086 -0.3194 29467TIP3 OH259299 8.817 7.494 1.881 -0.0242 0.0054 -0.1696 29467TIP3 H159300 8.847 7.474 1.970 0.2083 0.2629 -0.1862 29467TIP3 H259301 8.749 7.430 1.863 -0.1420 0.0144 0.2363 29468TIP3 OH259302 9.048 7.933 1.071 0.2680 0.7497 -0.1416 29468TIP3 H159303 9.084 8.021 1.082 2.4107 0.0333 -0.8635 29468TIP3 H259304 9.111 7.876 1.114 -1.1238 -0.4657 0.3754 29469TIP3 OH259305 5.891 2.356 4.079 0.1941 -0.3987 0.3319 29469TIP3 H159306 5.860 2.286 4.136 -1.5186 0.0845 0.0539 29469TIP3 H259307 5.964 2.395 4.125 1.8700 -2.9705 0.0676 29470TIP3 OH259308 5.297 5.457 11.966 0.3803 0.0022 0.6882 29470TIP3 H159309 5.277 5.431 11.876 0.3484 0.1207 0.6614 29470TIP3 H259310 5.211 5.463 12.008 0.4770 -1.9287 1.2469 29471TIP3 OH259311 9.434 7.342 11.253 0.3343 -0.3731 0.6198 29471TIP3 H159312 9.356 7.287 11.245 0.2690 -0.4081 1.4125 29471TIP3 H259313 9.461 7.332 11.344 -0.7187 2.2302 1.3276 29472TIP3 OH259314 2.505 1.196 2.688 -0.2776 -0.5004 0.4044 29472TIP3 H159315 2.590 1.236 2.705 -0.4090 -0.4660 1.0064 29472TIP3 H259316 2.523 1.130 2.620 0.2241 -0.4891 0.5199 29473TIP3 OH259317 0.480 3.057 12.825 -0.1989 -0.3824 -0.6076 29473TIP3 H159318 0.435 2.987 12.871 -0.9960 -0.1817 -1.0638 29473TIP3 H259319 0.429 3.136 12.845 0.1281 -0.0918 -0.8937 29474TIP3 OH259320 0.223 8.230 14.400 -0.7180 0.0390 0.2067 29474TIP3 H159321 0.195 8.157 14.345 1.4979 -1.5439 1.0439 29474TIP3 H259322 0.234 8.192 14.487 -1.7489 1.9236 1.2198 29475TIP3 OH259323 10.527 2.782 4.336 -0.4867 0.6141 -0.2078 29475TIP3 H159324 10.504 2.771 4.244 -1.3076 0.5542 -0.0026 29475TIP3 H259325 10.521 2.695 4.374 0.9476 0.4412 -0.3241 29476TIP3 OH259326 1.416 9.617 10.343 0.1101 0.3187 0.1143 29476TIP3 H159327 1.381 9.534 10.311 -0.1562 0.7572 -0.7754 29476TIP3 H259328 1.467 9.652 10.269 -0.9012 1.5812 -0.0192 29477TIP3 OH259329 12.018 0.947 4.907 -0.3283 0.6272 -0.5128 29477TIP3 H159330 11.979 1.026 4.946 -1.6760 -0.7688 1.1334 29477TIP3 H259331 11.960 0.876 4.934 2.7319 -1.4629 1.1262 29478TIP3 OH259332 10.402 5.373 11.526 -0.0330 -0.1421 -0.0775 29478TIP3 H159333 10.380 5.337 11.440 1.7081 0.2916 -0.7523 29478TIP3 H259334 10.495 5.351 11.538 0.0579 0.7883 1.1959 29479TIP3 OH259335 12.117 3.922 12.922 0.0682 -0.2425 0.2794 29479TIP3 H159336 12.030 3.937 12.883 0.7794 -0.3867 -1.4749 29479TIP3 H259337 12.117 3.830 12.947 -0.0604 -0.4217 -0.3612 29480TIP3 OH259338 6.169 1.998 12.754 0.5693 0.0764 -0.2014 29480TIP3 H159339 6.155 2.045 12.836 -0.2544 -0.3314 -0.0983 29480TIP3 H259340 6.206 2.063 12.695 -0.6926 0.9238 -0.1083 29481TIP3 OH259341 4.407 5.664 13.538 -0.1103 0.7906 -0.5597 29481TIP3 H159342 4.419 5.604 13.465 1.6337 0.3026 0.0827 29481TIP3 H259343 4.341 5.622 13.593 2.4828 -1.6820 0.9187 29482TIP3 OH259344 3.694 10.905 2.563 -0.0128 0.1762 -0.3620 29482TIP3 H159345 3.662 10.964 2.631 -1.3670 0.0074 -0.8228 29482TIP3 H259346 3.692 10.957 2.483 -0.5830 -0.2921 -0.6574 29483TIP3 OH259347 11.812 8.305 10.478 -0.5189 -0.1446 -0.1490 29483TIP3 H159348 11.834 8.257 10.558 -0.8280 0.3344 0.2332 29483TIP3 H259349 11.850 8.392 10.491 2.5624 -1.0558 -2.0550 29484TIP3 OH259350 2.444 10.139 11.741 -0.3793 -0.2570 0.1056 29484TIP3 H159351 2.488 10.096 11.815 -0.3700 0.4373 0.5110 29484TIP3 H259352 2.411 10.067 11.687 0.1655 -0.7765 0.4545 29485TIP3 OH259353 8.891 0.078 14.590 -0.3215 0.2595 -0.0957 29485TIP3 H159354 8.823 0.022 14.628 0.0981 -1.2648 -1.4850 29485TIP3 H259355 8.864 0.167 14.613 -1.0819 -0.4597 2.0873 29486TIP3 OH259356 7.088 10.031 13.441 0.2986 -0.2165 0.1322 29486TIP3 H159357 7.080 9.966 13.511 1.6921 0.4746 0.9734 29486TIP3 H259358 7.086 9.979 13.361 -1.6137 -1.0032 0.6243 29487TIP3 OH259359 5.354 2.720 10.123 -0.1285 -0.0952 -0.1249 29487TIP3 H159360 5.295 2.795 10.136 0.6907 0.2867 1.7171 29487TIP3 H259361 5.295 2.647 10.103 -1.3907 0.0536 2.5836 29488TIP3 OH259362 9.677 11.263 3.825 0.3512 -0.1287 0.1899 29488TIP3 H159363 9.694 11.331 3.759 -1.2345 0.5958 0.4800 29488TIP3 H259364 9.750 11.201 3.815 2.7288 2.3678 0.9628 29489TIP3 OH259365 5.321 4.156 10.418 -0.2596 0.4291 -0.7863 29489TIP3 H159366 5.236 4.182 10.382 -1.4797 -1.0334 0.8524 29489TIP3 H259367 5.314 4.174 10.512 -0.5530 -3.7735 0.2048 29490TIP3 OH259368 5.436 9.637 12.576 -0.8458 -0.4685 -0.7619 29490TIP3 H159369 5.373 9.695 12.618 0.7665 0.0481 1.0845 29490TIP3 H259370 5.388 9.555 12.563 -2.1712 0.2148 -0.3531 29491TIP3 OH259371 0.794 5.541 12.594 -0.8858 0.2103 -0.2108 29491TIP3 H159372 0.733 5.615 12.594 0.5332 1.4228 0.4178 29491TIP3 H259373 0.866 5.569 12.537 0.5075 0.0551 1.4093 29492TIP3 OH259374 11.087 4.363 5.559 -0.5604 0.0788 0.2000 29492TIP3 H159375 11.031 4.360 5.482 1.9166 1.6621 -1.8389 29492TIP3 H259376 11.027 4.362 5.633 -3.1748 0.6328 -1.7823 29493TIP3 OH259377 4.671 3.842 13.851 -0.2221 -0.1110 0.0807 29493TIP3 H159378 4.707 3.923 13.886 0.4629 0.1079 -1.0839 29493TIP3 H259379 4.632 3.867 13.767 -0.6992 -0.8491 0.0714 29494TIP3 OH259380 3.995 3.363 4.651 0.0005 -0.2920 0.0302 29494TIP3 H159381 3.941 3.343 4.727 1.3870 0.8917 1.3796 29494TIP3 H259382 4.043 3.282 4.634 0.6586 -0.1659 1.2534 29495TIP3 OH259383 6.485 3.667 0.499 0.8320 0.2896 -0.8308 29495TIP3 H159384 6.533 3.694 0.420 -0.0291 1.3940 -1.0104 29495TIP3 H259385 6.394 3.665 0.471 0.4387 1.3676 0.2989 29496TIP3 OH259386 9.545 6.400 15.102 0.3644 -0.0970 -0.1396 29496TIP3 H159387 9.512 6.429 15.187 -0.0277 2.7061 -1.1677 29496TIP3 H259388 9.469 6.402 15.045 1.3276 2.0888 -1.4822 29497TIP3 OH259389 11.169 7.058 2.933 0.3008 0.2468 -0.1092 29497TIP3 H159390 11.130 7.089 3.014 0.5476 -0.6788 0.3804 29497TIP3 H259391 11.094 7.026 2.881 0.1937 0.3869 -0.0395 29498TIP3 OH259392 7.716 10.894 12.029 0.4080 -0.0324 0.6989 29498TIP3 H159393 7.728 10.859 11.941 0.1050 -0.0246 0.6553 29498TIP3 H259394 7.793 10.949 12.044 -0.1565 0.9771 -0.0459 29499TIP3 OH259395 8.978 2.644 15.071 -0.1625 0.1087 0.3475 29499TIP3 H159396 8.925 2.568 15.047 -0.7209 0.3324 0.8277 29499TIP3 H259397 8.980 2.642 15.167 -2.4411 2.1514 0.5505 29500TIP3 OH259398 2.063 7.598 13.243 0.5212 0.6101 -1.2437 29500TIP3 H159399 2.084 7.535 13.174 -1.1462 -0.8673 -0.4707 29500TIP3 H259400 2.020 7.671 13.198 0.7672 0.3322 -1.9276 29501TIP3 OH259401 9.492 0.420 0.014 0.7278 0.0690 -0.2733 29501TIP3 H159402 9.541 0.498 0.040 -0.7618 1.2298 -0.8202 29501TIP3 H259403 9.464 0.381 0.097 1.4645 0.1052 0.0020 29502TIP3 OH259404 3.420 6.940 14.233 -0.0147 -0.8556 -0.5201 29502TIP3 H159405 3.473 6.862 14.216 -0.9282 -1.6844 0.3017 29502TIP3 H259406 3.366 6.949 14.154 0.0539 -1.0834 -0.5936 29503TIP3 OH259407 11.698 11.055 2.578 -0.7432 -0.0794 -0.1085 29503TIP3 H159408 11.722 10.970 2.541 0.1667 0.3292 -0.4862 29503TIP3 H259409 11.748 11.118 2.527 0.7912 0.4919 2.0063 29504TIP3 OH259410 5.080 0.731 15.169 0.1407 -0.6784 0.2018 29504TIP3 H159411 5.117 0.794 15.231 -2.0617 -1.1543 2.1020 29504TIP3 H259412 5.122 0.648 15.190 0.7279 -0.4955 -0.2062 29505TIP3 OH259413 0.347 0.559 9.842 -0.5469 -0.5439 0.4690 29505TIP3 H159414 0.396 0.521 9.770 -0.8758 -1.4151 0.6865 29505TIP3 H259415 0.305 0.637 9.805 1.2512 0.4270 0.3707 29506TIP3 OH259416 0.217 10.697 5.298 -0.5328 0.0674 0.3399 29506TIP3 H159417 0.151 10.648 5.249 1.2852 -1.9375 -0.2240 29506TIP3 H259418 0.213 10.661 5.387 -2.6522 2.5325 1.3850 29507TIP3 OH259419 8.257 8.661 2.459 -0.3973 -0.2793 0.0293 29507TIP3 H159420 8.186 8.691 2.403 -1.6760 -1.0775 1.1645 29507TIP3 H259421 8.254 8.720 2.535 0.8134 0.2998 -0.3344 29508TIP3 OH259422 2.962 11.854 1.243 -0.1746 -0.7321 -0.3445 29508TIP3 H159423 2.870 11.881 1.245 -0.2980 -1.0937 2.0421 29508TIP3 H259424 2.969 11.798 1.166 -1.3246 1.2188 -1.9759 29509TIP3 OH259425 4.143 6.601 12.558 -0.2084 0.4370 0.1373 29509TIP3 H159426 4.103 6.542 12.495 0.6620 0.1419 -0.1606 29509TIP3 H259427 4.185 6.543 12.622 -1.2824 0.7299 1.1441 29510TIP3 OH259428 4.510 6.161 0.680 0.2302 -0.5298 -0.0189 29510TIP3 H159429 4.580 6.103 0.710 0.8157 -0.9537 -2.0752 29510TIP3 H259430 4.497 6.222 0.753 2.3312 -0.8088 0.6548 29511TIP3 OH259431 8.155 5.430 13.064 -0.3154 0.2653 -0.2021 29511TIP3 H159432 8.192 5.472 12.987 -0.6214 0.3915 -0.2824 29511TIP3 H259433 8.095 5.495 13.100 -1.3235 -0.3629 -0.7273 29512TIP3 OH259434 1.267 8.357 14.029 0.1259 0.2491 0.2162 29512TIP3 H159435 1.316 8.304 13.966 -0.4604 -0.5876 0.4429 29512TIP3 H259436 1.334 8.401 14.081 0.6238 0.9328 -0.9628 29513TIP3 OH259437 10.302 12.084 2.798 -0.4711 0.0230 0.5502 29513TIP3 H159438 10.269 12.056 2.712 -0.8094 0.0994 0.6555 29513TIP3 H259439 10.396 12.065 2.794 -0.2231 1.3066 -0.3513 29514TIP3 OH259440 1.559 10.713 3.953 -0.4444 -0.0039 -0.4994 29514TIP3 H159441 1.488 10.651 3.970 -0.1673 -0.4260 -0.8246 29514TIP3 H259442 1.561 10.770 4.029 -0.0858 -1.0043 0.2718 29515TIP3 OH259443 9.749 4.787 4.865 -0.2071 -0.1874 -0.5076 29515TIP3 H159444 9.693 4.772 4.940 -1.0785 -1.0430 -1.3052 29515TIP3 H259445 9.705 4.856 4.815 0.0718 -0.0181 -0.5243 29516TIP3 OH259446 1.750 2.842 10.216 0.2717 -0.6201 -0.1367 29516TIP3 H159447 1.683 2.793 10.167 -0.6263 -0.8742 1.2981 29516TIP3 H259448 1.778 2.910 10.155 -1.0020 -0.7594 -0.9239 29517TIP3 OH259449 3.571 0.520 13.254 0.0700 -0.3573 -0.3113 29517TIP3 H159450 3.565 0.496 13.161 1.5818 -1.0975 -0.2466 29517TIP3 H259451 3.548 0.440 13.301 -0.9185 0.0801 -0.0301 29518TIP3 OH259452 5.117 1.620 4.483 0.5590 -0.0911 -0.4949 29518TIP3 H159453 5.043 1.660 4.439 -0.5097 -0.9607 0.4526 29518TIP3 H259454 5.101 1.526 4.478 0.6944 -0.2389 1.1807 29519TIP3 OH259455 3.482 5.017 12.525 -0.5489 0.9428 0.0533 29519TIP3 H159456 3.387 5.001 12.523 -0.1548 -2.6901 2.2295 29519TIP3 H259457 3.501 5.039 12.616 0.9184 -0.6652 0.1889 29520TIP3 OH259458 2.373 3.842 11.822 -0.2946 0.5818 0.2242 29520TIP3 H159459 2.328 3.879 11.746 1.7609 -0.2460 -1.4791 29520TIP3 H259460 2.393 3.752 11.797 2.9851 1.1121 0.4958 29521TIP3 OH259461 6.656 7.095 14.441 0.1005 -0.2576 -0.3144 29521TIP3 H159462 6.652 7.164 14.507 -0.9645 -0.3617 -0.2586 29521TIP3 H259463 6.567 7.087 14.409 -0.2926 -3.0870 1.2124 29522TIP3 OH259464 1.952 10.875 10.103 -0.3498 0.3171 -0.3649 29522TIP3 H159465 1.938 10.957 10.056 -1.0331 1.1666 1.2409 29522TIP3 H259466 1.863 10.843 10.120 -0.1759 0.6784 1.3829 29523TIP3 OH259467 8.662 12.000 4.206 0.2033 0.3280 -0.4839 29523TIP3 H159468 8.627 12.085 4.232 -2.6673 -0.6076 -1.0092 29523TIP3 H259469 8.610 11.974 4.130 0.2351 -2.3908 0.3187 29524TIP3 OH259470 6.518 10.978 4.946 -0.6052 -0.0147 0.1919 29524TIP3 H159471 6.556 10.893 4.927 -4.3322 -2.0578 0.9719 29524TIP3 H259472 6.534 11.030 4.867 0.2164 -2.0067 -1.0103 29525TIP3 OH259473 1.576 4.447 13.301 -0.3015 0.4686 -0.2775 29525TIP3 H159474 1.588 4.454 13.206 0.4061 1.7116 -0.1120 29525TIP3 H259475 1.590 4.354 13.320 1.2494 0.4960 -1.1666 29526TIP3 OH259476 8.433 11.081 1.223 0.3752 -0.6471 0.2209 29526TIP3 H159477 8.528 11.089 1.229 0.2388 1.1578 0.4901 29526TIP3 H259478 8.419 11.003 1.170 1.9756 -1.7143 1.2818 29527TIP3 OH259479 1.622 7.135 10.250 0.0448 -0.4456 0.6731 29527TIP3 H159480 1.708 7.165 10.221 0.1877 -1.3792 0.0965 29527TIP3 H259481 1.591 7.077 10.179 -0.3906 -1.3344 1.5649 29528TIP3 OH259482 2.102 8.559 6.515 0.3273 0.1907 -0.4838 29528TIP3 H159483 2.141 8.641 6.486 1.9223 0.3598 1.8840 29528TIP3 H259484 2.175 8.497 6.517 -0.7455 -1.1820 -1.6777 29529TIP3 OH259485 9.132 8.694 14.619 -0.1756 0.2506 -1.0223 29529TIP3 H159486 9.090 8.715 14.703 0.8869 2.5684 -0.9999 29529TIP3 H259487 9.225 8.712 14.633 0.2602 -0.8441 -2.2671 29530TIP3 OH259488 10.259 4.596 5.107 -0.6382 0.1570 0.2076 29530TIP3 H159489 10.323 4.651 5.061 -1.9065 0.9926 -0.6224 29530TIP3 H259490 10.239 4.645 5.187 -1.6017 0.8466 -0.4260 29531TIP3 OH259491 0.105 8.605 2.233 -0.2185 0.2230 0.1256 29531TIP3 H159492 0.027 8.559 2.264 0.2030 -0.3767 0.3060 29531TIP3 H259493 0.085 8.698 2.247 -0.3080 0.0071 1.5704 29532TIP3 OH259494 6.444 11.453 10.403 0.6841 -0.1704 -0.6822 29532TIP3 H159495 6.526 11.419 10.368 1.0382 1.0976 -1.1314 29532TIP3 H259496 6.467 11.539 10.440 -0.1913 -0.3427 0.3307 29533TIP3 OH259497 7.593 4.282 4.426 0.9208 0.3810 -0.5952 29533TIP3 H159498 7.674 4.239 4.454 0.3768 0.0841 0.6168 29533TIP3 H259499 7.558 4.320 4.507 -0.5427 -0.1854 -0.9378 29534TIP3 OH259500 7.624 3.584 4.102 -0.3063 -0.2162 -0.4955 29534TIP3 H159501 7.612 3.622 4.015 -0.0489 0.0445 -0.4198 29534TIP3 H259502 7.674 3.651 4.150 -1.7686 0.3274 0.3271 29535TIP3 OH259503 10.252 3.200 1.459 -0.1471 -0.7037 0.2125 29535TIP3 H159504 10.329 3.146 1.440 0.2783 0.1702 -0.5941 29535TIP3 H259505 10.201 3.198 1.378 0.1455 0.5408 -0.0125 29536TIP3 OH259506 10.169 1.158 1.822 -0.1229 0.0026 0.0270 29536TIP3 H159507 10.130 1.129 1.740 0.7551 -0.3105 -0.2869 29536TIP3 H259508 10.221 1.084 1.851 1.7287 1.0384 -0.5114 29537TIP3 OH259509 11.979 11.146 2.124 -0.1816 0.1963 -0.0742 29537TIP3 H159510 12.060 11.108 2.157 0.7324 1.4618 -0.7616 29537TIP3 H259511 11.952 11.088 2.053 -0.0283 -0.3772 0.3302 29538TIP3 OH259512 8.962 6.559 15.052 -0.5214 -0.2730 0.3675 29538TIP3 H159513 8.871 6.586 15.056 -0.2500 0.5780 1.2863 29538TIP3 H259514 8.985 6.539 15.143 0.5138 0.6469 0.3292 29539TIP3 OH259515 8.181 10.022 13.746 0.5152 -0.4928 0.3763 29539TIP3 H159516 8.090 10.007 13.772 0.4412 -0.9317 -0.1415 29539TIP3 H259517 8.176 10.085 13.674 0.4769 -2.0570 -1.0286 29540TIP3 OH259518 9.277 10.859 13.598 0.2752 0.1428 0.1297 29540TIP3 H159519 9.184 10.844 13.583 0.5717 -0.7276 -0.9279 29540TIP3 H259520 9.284 10.955 13.606 -0.6226 0.2620 -0.3448 29541TIP3 OH259521 1.542 0.472 14.695 -0.0499 0.3975 -0.0569 29541TIP3 H159522 1.612 0.448 14.634 -0.5600 2.0732 -1.3982 29541TIP3 H259523 1.514 0.389 14.733 -0.0663 -0.8286 -2.5300 29542TIP3 OH259524 4.674 11.977 4.645 -0.3863 -1.3160 0.0099 29542TIP3 H159525 4.717 12.061 4.626 -2.7960 0.0971 0.3046 29542TIP3 H259526 4.723 11.941 4.719 -0.0607 0.4957 0.7328 29543TIP3 OH259527 7.900 8.469 2.490 0.0370 0.0021 -0.7281 29543TIP3 H159528 7.942 8.554 2.499 0.3555 -0.0418 -1.6883 29543TIP3 H259529 7.833 8.468 2.558 0.7153 0.6033 -0.0421 29544TIP3 OH259530 2.144 0.783 10.888 -0.0823 -0.3818 -0.5477 29544TIP3 H159531 2.048 0.787 10.892 -0.2657 -0.0874 -3.2540 29544TIP3 H259532 2.169 0.734 10.966 -2.6358 -2.6495 -0.9917 29545TIP3 OH259533 5.461 0.084 5.118 0.4232 0.0662 -0.1427 29545TIP3 H159534 5.477 0.027 5.043 -0.0839 -0.6074 0.2435 29545TIP3 H259535 5.372 0.115 5.107 0.5886 0.5431 -0.1843 29546TIP3 OH259536 0.610 4.186 5.101 -0.6929 -0.2482 0.5152 29546TIP3 H159537 0.526 4.140 5.093 -0.4646 -0.5656 -0.1734 29546TIP3 H259538 0.635 4.176 5.193 -0.9788 -0.9239 0.5248 29547TIP3 OH259539 9.340 8.491 0.702 0.1977 -0.2214 -0.1562 29547TIP3 H159540 9.280 8.563 0.718 1.4228 0.8106 0.0004 29547TIP3 H259541 9.299 8.415 0.743 -0.3459 0.7418 1.1258 29548TIP3 OH259542 3.572 4.223 14.373 -0.1898 0.2101 -0.5708 29548TIP3 H159543 3.515 4.219 14.450 -1.1659 1.2703 -1.2206 29548TIP3 H259544 3.513 4.233 14.299 0.6233 -2.3237 -1.6932 29549TIP3 OH259545 1.470 9.628 12.730 0.4079 0.4749 -0.6105 29549TIP3 H159546 1.468 9.721 12.707 0.4943 -0.1401 -3.5348 29549TIP3 H259547 1.378 9.603 12.737 0.3753 0.9904 1.5255 29550TIP3 OH259548 5.560 4.678 12.810 -0.6304 -0.6017 -0.1546 29550TIP3 H159549 5.606 4.724 12.880 -1.0663 0.0444 -0.2869 29550TIP3 H259550 5.536 4.747 12.748 0.1812 -1.2203 -1.1871 29551TIP3 OH259551 8.709 1.963 11.443 0.1108 -0.3035 -0.0337 29551TIP3 H159552 8.804 1.958 11.446 0.2378 1.5066 -0.2276 29551TIP3 H259553 8.680 1.925 11.526 0.9390 -1.4611 -0.2424 29552TIP3 OH259554 4.306 7.768 2.530 0.1018 0.1252 0.2201 29552TIP3 H159555 4.247 7.738 2.599 0.6734 0.7357 0.9986 29552TIP3 H259556 4.253 7.826 2.476 -0.1432 0.2934 0.6355 29553TIP3 OH259557 3.280 8.292 12.424 -0.0115 -0.4927 0.5084 29553TIP3 H159558 3.316 8.295 12.513 0.1620 1.3024 0.4199 29553TIP3 H259559 3.253 8.382 12.406 -0.7752 -0.9813 -0.9747 29554TIP3 OH259560 10.194 10.812 15.272 -0.1780 -0.1535 0.2309 29554TIP3 H159561 10.284 10.812 15.238 -0.1683 0.6907 0.2264 29554TIP3 H259562 10.159 10.896 15.244 -0.3299 0.3741 1.9023 29555TIP3 OH259563 1.740 6.198 3.858 -0.1758 -0.2307 -0.0267 29555TIP3 H159564 1.731 6.150 3.940 -1.7351 1.5380 0.9264 29555TIP3 H259565 1.730 6.290 3.883 -0.6490 0.3539 -2.1737 29556TIP3 OH259566 7.927 11.285 1.512 0.4807 0.2291 0.2466 29556TIP3 H159567 7.913 11.202 1.556 -1.1787 0.6866 0.6524 29556TIP3 H259568 8.007 11.272 1.461 -0.8578 -2.3677 -1.4346 29557TIP3 OH259569 10.864 10.867 13.771 -0.0248 -1.1122 0.4460 29557TIP3 H159570 10.824 10.869 13.684 0.9157 2.5772 -0.0714 29557TIP3 H259571 10.831 10.946 13.815 2.8966 -0.4577 1.7258 29558TIP3 OH259572 3.530 0.022 4.071 -0.2716 -0.5698 -0.5053 29558TIP3 H159573 3.469 0.014 3.998 -1.6340 -3.3901 0.7782 29558TIP3 H259574 3.474 0.030 4.148 1.0319 -1.3969 0.5649 29559TIP3 OH259575 10.504 8.675 4.713 -0.1674 -0.1684 0.5182 29559TIP3 H159576 10.452 8.595 4.707 0.7479 -0.7746 0.5099 29559TIP3 H259577 10.545 8.671 4.799 2.2188 -1.2216 -0.5503 29560TIP3 OH259578 10.352 1.570 14.879 -0.3337 -0.2866 -0.2994 29560TIP3 H159579 10.436 1.527 14.862 -0.3272 -0.8850 1.1308 29560TIP3 H259580 10.294 1.537 14.809 0.8681 1.0565 -2.0321 29561TIP3 OH259581 2.826 5.027 0.203 0.4455 0.2735 -0.1879 29561TIP3 H159582 2.789 5.101 0.155 0.0883 0.1626 -0.0907 29561TIP3 H259583 2.885 4.985 0.141 -0.3947 -0.1651 -0.7079 29562TIP3 OH259584 0.507 10.915 5.603 -0.2779 -0.3119 -0.0399 29562TIP3 H159585 0.470 10.845 5.657 -0.4658 -0.0382 0.1887 29562TIP3 H259586 0.595 10.883 5.580 -0.6116 -0.9162 -0.5022 29563TIP3 OH259587 10.619 2.697 6.403 0.3737 0.3278 0.4812 29563TIP3 H159588 10.588 2.686 6.493 0.3317 4.4291 1.2028 29563TIP3 H259589 10.688 2.762 6.410 -0.8765 2.2093 -2.5523 29564TIP3 OH259590 0.087 10.058 11.073 -0.0559 -0.3667 -0.4695 29564TIP3 H159591 0.050 10.123 11.014 0.6963 -0.1331 -0.6972 29564TIP3 H259592 0.137 9.999 11.017 -0.1792 -0.7447 -0.1870 29565TIP3 OH259593 11.616 3.503 5.959 0.1464 0.0157 0.2246 29565TIP3 H159594 11.641 3.412 5.975 2.3977 0.7127 1.1186 29565TIP3 H259595 11.541 3.517 6.017 -0.1529 -1.2140 0.1698 29566TIP3 OH259596 11.797 1.160 0.752 -0.5330 0.3003 0.2071 29566TIP3 H159597 11.813 1.073 0.713 -0.5054 0.6806 -0.6649 29566TIP3 H259598 11.884 1.200 0.759 -0.7186 1.0983 -1.4763 29567TIP3 OH259599 2.547 3.824 10.807 0.0397 -0.1327 0.1594 29567TIP3 H159600 2.593 3.795 10.886 1.3227 -0.6379 -0.7404 29567TIP3 H259601 2.602 3.894 10.772 0.7769 -1.5223 -1.5595 29568TIP3 OH259602 7.209 4.498 11.321 -0.3576 -0.1653 0.4548 29568TIP3 H159603 7.289 4.451 11.298 -0.1389 -1.4091 3.3048 29568TIP3 H259604 7.237 4.587 11.339 0.4592 -0.6451 1.6378 29569TIP3 OH259605 0.818 5.471 10.596 0.3044 0.1195 0.4356 29569TIP3 H159606 0.727 5.450 10.576 0.5370 0.3136 -0.9080 29569TIP3 H259607 0.850 5.518 10.518 1.0415 1.6222 1.5876 29570TIP3 OH259608 10.092 5.945 0.536 -0.9152 0.4195 -0.3133 29570TIP3 H159609 10.150 6.021 0.541 0.5067 -0.6995 2.9697 29570TIP3 H259610 10.151 5.871 0.520 -1.5858 -0.5358 1.3782 29571TIP3 OH259611 6.995 10.839 1.845 -0.2086 0.2413 -0.2161 29571TIP3 H159612 6.913 10.885 1.863 0.3939 0.8390 1.1358 29571TIP3 H259613 7.060 10.908 1.838 0.3151 -0.2778 -0.5339 29572TIP3 OH259614 0.436 10.188 10.779 -0.0511 0.3417 0.0458 29572TIP3 H159615 0.484 10.191 10.696 1.1693 -0.6729 0.6797 29572TIP3 H259616 0.347 10.163 10.754 1.0718 -3.5106 -0.7633 29573TIP3 OH259617 11.424 3.596 6.163 0.3514 0.2257 0.3639 29573TIP3 H159618 11.374 3.538 6.220 0.7023 0.1436 0.5964 29573TIP3 H259619 11.403 3.684 6.194 2.1237 0.1402 2.0322 29574TIP3 OH259620 11.484 6.443 10.934 0.2506 0.1507 -0.3228 29574TIP3 H159621 11.499 6.537 10.922 1.8597 -0.0782 -0.2135 29574TIP3 H259622 11.422 6.438 11.007 -1.5138 1.1743 -1.6695 29575TIP3 OH259623 8.071 2.742 12.255 0.4429 0.4083 -0.0295 29575TIP3 H159624 8.103 2.815 12.308 -0.1259 -0.1727 1.1485 29575TIP3 H259625 7.980 2.729 12.283 0.7903 -1.3017 0.4345 29576TIP3 OH259626 0.898 5.002 11.772 -0.0806 0.2672 -0.2679 29576TIP3 H159627 0.838 5.037 11.706 1.1281 -0.9777 -2.1267 29576TIP3 H259628 0.851 4.928 11.810 -0.4573 0.4704 -0.3296 29577TIP3 OH259629 12.035 4.527 4.430 -0.2862 0.0600 0.5688 29577TIP3 H159630 12.077 4.541 4.346 0.3323 -0.4467 0.7846 29577TIP3 H259631 12.004 4.613 4.457 -1.1795 0.1078 -0.5210 29578TIP3 OH259632 7.141 11.646 15.402 0.1499 0.1045 0.0277 29578TIP3 H159633 7.172 11.727 15.443 -0.1189 -0.6173 1.7741 29578TIP3 H259634 7.125 11.587 0.015 0.5190 -1.6125 -1.2050 29579TIP3 OH259635 12.117 9.662 12.807 -0.5181 0.8956 -0.1027 29579TIP3 H159636 0.072 9.630 12.852 -0.8881 1.9050 1.3192 29579TIP3 H259637 0.009 9.642 12.714 1.2906 0.8256 0.1853 29580TIP3 OH259638 0.419 2.037 14.086 -0.5060 0.1104 0.1366 29580TIP3 H159639 0.408 2.130 14.104 -1.8817 -0.2403 1.2976 29580TIP3 H259640 0.347 2.015 14.027 -0.1787 -0.2243 -0.1470 29581TIP3 OH259641 0.042 3.878 15.431 0.1468 0.3661 0.4614 29581TIP3 H159642 0.034 3.783 15.429 -0.1610 0.4077 -0.6371 29581TIP3 H259643 0.001 3.908 15.350 0.3782 1.4274 0.7182 29582TIP3 OH259644 0.140 2.652 5.791 -0.4863 0.5598 0.4233 29582TIP3 H159645 0.083 2.675 5.864 -1.0576 0.5306 -0.0028 29582TIP3 H259646 0.171 2.736 5.756 -0.1566 0.5715 0.7358 29583TIP3 OH259647 1.084 7.085 13.238 -0.2125 0.4237 0.1592 29583TIP3 H159648 1.155 7.081 13.303 -0.2206 -0.5482 0.1210 29583TIP3 H259649 1.021 7.145 13.276 0.5229 1.1282 0.3060 29584TIP3 OH259650 0.704 3.405 4.356 0.2653 0.6969 0.5693 29584TIP3 H159651 0.610 3.417 4.342 0.6401 1.7313 -1.3387 29584TIP3 H259652 0.728 3.477 4.414 0.1245 1.2760 -0.0836 29585TIP3 OH259653 5.302 9.434 10.445 -0.9102 0.4049 0.0242 29585TIP3 H159654 5.271 9.383 10.519 0.2495 1.0306 0.9700 29585TIP3 H259655 5.378 9.384 10.412 -1.2369 0.2861 -0.5685 29586TIP3 OH259656 2.212 11.384 13.849 0.0006 0.4858 -0.6206 29586TIP3 H159657 2.249 11.310 13.897 -1.4330 0.2343 0.1564 29586TIP3 H259658 2.118 11.364 13.843 -0.5856 2.6898 0.4670 29587TIP3 OH259659 9.571 4.998 4.772 -0.1125 -0.4112 -0.4854 29587TIP3 H159660 9.535 4.995 4.861 0.2079 -0.4552 -0.3542 29587TIP3 H259661 9.565 5.090 4.747 0.1652 -0.3276 -0.2584 29588TIP3 OH259662 10.645 8.346 2.162 -0.3454 -0.8629 -0.1614 29588TIP3 H159663 10.559 8.352 2.204 -0.6105 0.8601 -0.8947 29588TIP3 H259664 10.686 8.270 2.204 -0.9416 0.1965 2.5824 29589TIP3 OH259665 4.432 3.752 5.225 0.2592 -0.4271 0.2775 29589TIP3 H159666 4.486 3.789 5.295 0.8833 1.1295 -0.9749 29589TIP3 H259667 4.490 3.746 5.150 -0.6956 -1.0231 -0.4416 29590TIP3 OH259668 3.071 3.345 2.608 -0.3372 0.0053 0.0141 29590TIP3 H159669 3.078 3.300 2.692 -0.4903 -2.1966 -1.0582 29590TIP3 H259670 3.086 3.437 2.628 0.4673 -0.5585 2.3021 29591TIP3 OH259671 8.805 6.544 14.114 -0.1273 0.0033 0.4639 29591TIP3 H159672 8.719 6.576 14.090 -0.0706 -2.0926 -3.3559 29591TIP3 H259673 8.788 6.465 14.165 -0.5486 -0.5867 -0.5539 29592TIP3 OH259674 8.579 2.797 13.804 -0.5539 -0.6398 -0.4760 29592TIP3 H159675 8.491 2.765 13.826 -1.0194 -0.3842 -1.8575 29592TIP3 H259676 8.564 2.887 13.774 0.3325 -0.2096 0.3329 29593TIP3 OH259677 10.032 9.402 9.662 -0.2966 -0.3305 -0.0067 29593TIP3 H159678 10.047 9.439 9.575 -1.0861 -0.2414 -0.1089 29593TIP3 H259679 10.091 9.327 9.666 -0.9580 -0.9229 -0.9973 29594TIP3 OH259680 10.098 10.056 5.943 -0.3874 -0.3882 0.1545 29594TIP3 H159681 10.012 10.050 5.984 0.1326 -1.9828 1.0989 29594TIP3 H259682 10.133 9.967 5.947 0.5468 -0.1647 -1.9405 29595TIP3 OH259683 3.157 11.087 4.155 0.3213 0.4648 0.2109 29595TIP3 H159684 3.120 10.999 4.148 -1.2974 1.0396 1.0330 29595TIP3 H259685 3.170 11.115 4.064 1.9357 -1.0162 -0.0634 29596TIP3 OH259686 9.575 6.666 14.784 0.7713 0.6128 0.4754 29596TIP3 H159687 9.558 6.753 14.820 -0.6258 0.9144 -0.8204 29596TIP3 H259688 9.647 6.680 14.722 0.3940 0.8829 0.0982 29597TIP3 OH259689 11.563 5.358 0.038 0.4604 0.3924 0.1142 29597TIP3 H159690 11.515 5.438 0.018 0.3050 0.1837 -0.3577 29597TIP3 H259691 11.653 5.377 0.012 0.2325 0.0734 -0.9534 29598TIP3 OH259692 0.567 0.515 2.132 -0.4089 0.0581 -0.1546 29598TIP3 H159693 0.525 0.600 2.148 0.1539 0.4895 -0.9060 29598TIP3 H259694 0.527 0.485 2.050 -1.1621 -0.7710 0.4991 29599TIP3 OH259695 2.600 0.233 11.595 -0.3511 0.4980 -0.2740 29599TIP3 H159696 2.682 0.242 11.643 -0.5486 0.5978 0.0454 29599TIP3 H259697 2.608 0.294 11.522 -0.8679 1.8409 0.7559 29600TIP3 OH259698 11.322 4.847 2.072 -0.6648 -0.1405 0.5031 29600TIP3 H159699 11.268 4.837 1.994 -0.9380 0.7528 0.5649 29600TIP3 H259700 11.394 4.785 2.060 -1.7195 -1.3939 0.4456 29601TIP3 OH259701 9.171 10.994 0.955 -0.0489 0.4981 0.1078 29601TIP3 H159702 9.187 10.900 0.952 0.0061 0.4883 0.5631 29601TIP3 H259703 9.218 11.024 1.033 -0.4623 0.8223 0.2388 29602TIP3 OH259704 11.746 11.049 2.272 -0.0136 -0.6513 -0.2077 29602TIP3 H159705 11.804 10.982 2.308 -0.8681 -1.1415 0.3040 29602TIP3 H259706 11.804 11.113 2.232 0.9814 -0.2597 1.7378 29603TIP3 OH259707 0.496 4.101 2.236 -0.1552 -0.1168 0.3201 29603TIP3 H159708 0.507 4.162 2.309 -3.9946 1.2678 -0.0384 29603TIP3 H259709 0.430 4.039 2.266 0.9363 -1.8644 -0.7022 29604TIP3 OH259710 3.264 4.351 11.658 0.4396 0.1386 0.0363 29604TIP3 H159711 3.209 4.318 11.587 0.4745 -0.9901 0.5011 29604TIP3 H259712 3.221 4.320 11.738 0.5308 1.1891 0.5086 29605TIP3 OH259713 10.477 7.881 4.657 -0.0605 0.2095 0.0628 29605TIP3 H159714 10.541 7.932 4.707 -0.0530 0.1143 0.1528 29605TIP3 H259715 10.435 7.825 4.723 0.0199 0.0103 -0.0553 29606TIP3 OH259716 11.672 1.428 10.877 0.5035 0.5190 -0.2977 29606TIP3 H159717 11.697 1.470 10.795 0.9291 1.2900 0.2133 29606TIP3 H259718 11.607 1.488 10.916 -0.6579 -0.4606 -0.6518 29607TIP3 OH259719 1.523 8.018 3.555 0.2016 0.1648 -0.4552 29607TIP3 H159720 1.441 8.031 3.509 0.0630 -0.5035 -0.4059 29607TIP3 H259721 1.576 7.965 3.496 1.7075 2.8929 -1.7341 29608TIP3 OH259722 9.052 11.956 3.405 1.0504 -0.0856 0.2907 29608TIP3 H159723 8.958 11.973 3.400 1.2653 1.0870 -0.2108 29608TIP3 H259724 9.066 11.918 3.491 0.3156 1.1169 0.9567 29609TIP3 OH259725 11.567 11.849 12.749 -0.0278 0.1758 0.2036 29609TIP3 H159726 11.566 11.942 12.726 -1.1293 0.3052 0.6962 29609TIP3 H259727 11.655 11.819 12.726 -0.2650 0.8741 -1.7909 29610TIP3 OH259728 3.442 8.003 13.776 -0.0347 0.5967 0.0860 29610TIP3 H159729 3.414 7.933 13.835 1.6704 0.6802 1.0712 29610TIP3 H259730 3.435 7.965 13.688 -0.5024 -0.2962 0.5004 29611TIP3 OH259731 6.108 0.442 11.668 0.6139 0.0390 0.0993 29611TIP3 H159732 6.096 0.357 11.709 1.9726 -0.1232 0.2171 29611TIP3 H259733 6.053 0.440 11.590 0.8876 -1.0755 -0.0788 29612TIP3 OH259734 4.894 6.033 2.057 -0.1688 -0.4250 0.1891 29612TIP3 H159735 4.969 6.083 2.088 0.2746 -1.2527 0.5015 29612TIP3 H259736 4.899 5.951 2.106 -0.3403 -1.1347 -0.9419 29613TIP3 OH259737 8.734 5.628 0.523 -0.1742 -0.6912 -0.2479 29613TIP3 H159738 8.648 5.629 0.480 0.2130 -1.2668 -1.0613 29613TIP3 H259739 8.715 5.605 0.613 -0.9458 -0.1085 -0.2502 29614TIP3 OH259740 11.099 5.057 12.307 0.5961 0.6357 -0.4113 29614TIP3 H159741 11.046 5.137 12.306 -0.5366 -0.0842 -0.0544 29614TIP3 H259742 11.183 5.085 12.343 0.1438 1.6189 -0.0620 29615TIP3 OH259743 5.173 2.590 1.875 0.5484 0.1735 -0.1297 29615TIP3 H159744 5.216 2.675 1.889 -0.8293 0.8049 0.4509 29615TIP3 H259745 5.090 2.597 1.921 0.3318 -1.4585 -0.1929 29616TIP3 OH259746 7.129 6.181 12.513 0.4439 0.5218 -0.3848 29616TIP3 H159747 7.073 6.105 12.497 0.4495 0.6097 -0.8224 29616TIP3 H259748 7.200 6.172 12.449 1.3734 -0.0263 0.6876 29617TIP3 OH259749 11.631 4.189 14.841 0.4051 -0.2930 0.1765 29617TIP3 H159750 11.629 4.283 14.820 -1.1094 -0.2167 0.5260 29617TIP3 H259751 11.681 4.184 14.922 -0.0816 0.3117 0.5271 29618TIP3 OH259752 4.540 5.223 1.170 -1.0677 0.5045 0.2108 29618TIP3 H159753 4.548 5.130 1.192 -0.8036 0.2701 -0.7936 29618TIP3 H259754 4.470 5.226 1.106 0.0561 0.7453 -1.0589 29619TIP3 OH259755 6.690 6.141 12.583 -0.2527 -0.6301 -0.4295 29619TIP3 H159756 6.671 6.234 12.600 0.2078 -0.6582 0.2808 29619TIP3 H259757 6.618 6.094 12.624 -0.5709 -0.5868 -0.9282 29620TIP3 OH259758 8.898 2.913 10.589 -0.3276 0.1778 0.1839 29620TIP3 H159759 8.946 2.986 10.628 -1.1218 -0.3208 2.2131 29620TIP3 H259760 8.951 2.888 10.513 1.8687 0.5810 1.4777 29621TIP3 OH259761 6.877 8.331 12.114 0.9961 -0.0980 0.2540 29621TIP3 H159762 6.925 8.339 12.032 -0.3115 0.0799 -0.5101 29621TIP3 H259763 6.896 8.412 12.162 1.7342 -0.1893 0.1219 29622TIP3 OH259764 8.754 10.551 13.922 -0.4188 -0.4097 -0.1550 29622TIP3 H159765 8.727 10.601 13.999 1.6927 0.7351 -0.0960 29622TIP3 H259766 8.698 10.585 13.851 -2.5784 -1.6725 0.8248 29623TIP3 OH259767 3.261 6.008 12.104 -0.1266 0.1848 -0.1474 29623TIP3 H159768 3.226 6.074 12.043 1.2723 0.2787 -0.8981 29623TIP3 H259769 3.184 5.963 12.138 -0.9763 0.2400 -1.8799 29624TIP3 OH259770 3.663 3.772 2.616 0.0394 0.1875 0.3915 29624TIP3 H159771 3.615 3.742 2.693 2.5973 -0.7205 1.7624 29624TIP3 H259772 3.624 3.857 2.594 -2.4490 -0.7045 1.0381 29625TIP3 OH259773 6.550 1.610 4.256 -0.5508 -0.0563 0.6816 29625TIP3 H159774 6.527 1.585 4.345 -0.6158 -0.3485 0.5851 29625TIP3 H259775 6.471 1.592 4.204 -0.3739 -0.2920 0.4918 29626TIP3 OH259776 2.676 1.168 14.355 -0.0454 0.0535 0.7625 29626TIP3 H159777 2.641 1.238 14.410 -1.9885 -1.8838 2.1606 29626TIP3 H259778 2.598 1.126 14.318 1.0112 -1.7533 0.4902 29627TIP3 OH259779 6.270 1.641 3.450 0.4127 -0.3811 0.2386 29627TIP3 H159780 6.219 1.561 3.468 1.0096 -0.6640 0.7396 29627TIP3 H259781 6.204 1.708 3.434 -0.0964 -1.1426 -0.9628 29628TIP3 OH259782 1.875 3.020 12.660 0.6315 0.3647 0.3812 29628TIP3 H159783 1.960 2.978 12.647 0.5021 0.4947 -1.1058 29628TIP3 H259784 1.896 3.113 12.671 0.8006 0.1570 2.0420 29629TIP3 OH259785 8.312 10.357 1.008 0.2622 -0.2440 0.2160 29629TIP3 H159786 8.277 10.446 1.006 -0.0079 -0.3248 1.1353 29629TIP3 H259787 8.376 10.358 1.079 -0.2263 -0.9525 0.6748 29630TIP3 OH259788 7.142 2.353 8.653 -0.0298 -0.4533 -0.2363 29630TIP3 H159789 7.175 2.417 8.591 3.7719 -1.5395 0.3977 29630TIP3 H259790 7.114 2.279 8.599 0.0423 -0.0753 -0.7924 29631TIP3 OH259791 3.894 5.452 14.142 0.0343 0.3422 0.6577 29631TIP3 H159792 3.889 5.381 14.078 0.2121 -0.9190 1.9955 29631TIP3 H259793 3.810 5.449 14.187 -0.0640 1.1760 0.5327 29632TIP3 OH259794 10.074 1.936 2.501 -0.1657 -0.3152 1.0441 29632TIP3 H159795 10.016 1.963 2.572 0.9500 1.8601 1.1931 29632TIP3 H259796 10.016 1.929 2.425 -1.0476 -0.8052 1.7453 29633TIP3 OH259797 4.475 1.036 5.921 0.1779 -0.4899 0.2381 29633TIP3 H159798 4.481 0.947 5.956 -1.1675 -0.5606 0.3285 29633TIP3 H259799 4.427 1.085 5.988 0.5690 0.2204 0.0135 29634TIP3 OH259800 3.296 2.645 2.367 -0.3944 -0.0415 0.1545 29634TIP3 H159801 3.323 2.736 2.361 -1.0287 0.0645 -1.7686 29634TIP3 H259802 3.330 2.604 2.288 -0.6910 -1.3296 0.6622 29635TIP3 OH259803 3.704 2.380 4.470 0.0259 -0.3992 0.0068 29635TIP3 H159804 3.700 2.370 4.375 -0.4100 -0.6725 0.0539 29635TIP3 H259805 3.623 2.424 4.494 0.4941 0.3932 0.1675 29636TIP3 OH259806 7.225 11.426 0.580 0.1223 -0.1814 0.2458 29636TIP3 H159807 7.176 11.358 0.627 0.0341 -1.2226 -1.2995 29636TIP3 H259808 7.214 11.504 0.634 0.1777 -1.3597 2.0425 29637TIP3 OH259809 4.424 10.793 1.527 0.3428 0.1708 0.6057 29637TIP3 H159810 4.341 10.801 1.573 0.7307 0.4892 1.2762 29637TIP3 H259811 4.478 10.739 1.585 0.6638 0.1145 0.2636 29638TIP3 OH259812 4.677 3.865 10.511 -0.1432 -0.2378 0.1706 29638TIP3 H159813 4.745 3.798 10.524 -0.6125 -0.6440 0.5799 29638TIP3 H259814 4.643 3.848 10.423 -0.9220 -1.1639 0.6320 29639TIP3 OH259815 5.911 6.393 11.056 -0.4500 -0.3963 0.4092 29639TIP3 H159816 5.826 6.438 11.058 -0.5649 -0.5350 3.0544 29639TIP3 H259817 5.888 6.300 11.054 -0.3443 -0.4176 0.2089 29640TIP3 OH259818 3.162 11.780 2.587 0.2338 0.5002 0.1894 29640TIP3 H159819 3.076 11.802 2.621 0.4212 1.1428 0.2574 29640TIP3 H259820 3.221 11.793 2.662 0.1128 -2.2769 0.8996 29641TIP3 OH259821 3.058 9.135 11.913 0.5513 0.8525 -0.0199 29641TIP3 H159822 3.017 9.217 11.887 -1.5693 -0.3540 -0.7879 29641TIP3 H259823 3.068 9.086 11.831 -0.2232 -0.4623 0.6267 29642TIP3 OH259824 10.658 7.928 13.386 0.1476 -0.2597 -0.0496 29642TIP3 H159825 10.726 7.867 13.415 0.4553 0.5196 0.9313 29642TIP3 H259826 10.605 7.944 13.464 -0.9923 -0.5967 -0.7229 29643TIP3 OH259827 1.048 8.267 3.697 -0.0002 -0.4439 -0.4938 29643TIP3 H159828 1.074 8.349 3.655 -0.8761 -0.5257 -1.1994 29643TIP3 H259829 0.956 8.255 3.674 -0.0812 -1.2720 0.1897 29644TIP3 OH259830 9.294 2.012 2.782 -0.4688 0.1069 -0.3796 29644TIP3 H159831 9.269 1.936 2.729 -0.0037 -0.0682 -0.3477 29644TIP3 H259832 9.364 2.054 2.733 0.3157 -0.3422 0.3417 29645TIP3 OH259833 10.824 6.352 4.259 0.4265 -0.0522 0.1915 29645TIP3 H159834 10.804 6.265 4.224 0.2087 0.5593 -1.2862 29645TIP3 H259835 10.749 6.373 4.314 -1.5598 0.7864 -2.5916 29646TIP3 OH259836 0.182 11.335 3.497 -0.4290 0.9389 0.3466 29646TIP3 H159837 0.199 11.406 3.559 0.6644 0.4998 0.5660 29646TIP3 H259838 0.091 11.310 3.514 -0.7590 2.1281 0.4194 29647TIP3 OH259839 10.673 1.823 0.515 -0.6248 0.9585 -0.5471 29647TIP3 H159840 10.641 1.848 0.428 -0.6786 -1.5367 -1.3143 29647TIP3 H259841 10.615 1.752 0.542 0.6416 0.3454 0.6555 29648TIP3 OH259842 1.882 2.491 5.037 -0.0870 0.6728 0.4614 29648TIP3 H159843 1.951 2.425 5.025 0.3211 1.1712 0.0513 29648TIP3 H259844 1.806 2.440 5.068 -0.4546 -0.3548 -1.8597 29649TIP3 OH259845 11.162 11.317 15.212 -0.4765 0.5350 -0.1899 29649TIP3 H159846 11.238 11.372 15.191 0.1495 0.6635 2.1558 29649TIP3 H259847 11.134 11.347 15.298 -1.0709 -1.8230 0.4984 29650TIP3 OH259848 6.316 9.480 12.888 -0.0923 0.3452 0.1576 29650TIP3 H159849 6.305 9.476 12.793 1.2114 -0.8555 0.0368 29650TIP3 H259850 6.227 9.474 12.923 -0.5699 0.6872 -0.9670 29651TIP3 OH259851 9.480 7.088 14.589 -0.1104 -0.1488 0.1621 29651TIP3 H159852 9.470 7.076 14.683 -2.2727 0.1252 0.0135 29651TIP3 H259853 9.471 7.182 14.575 1.0951 -0.0709 -0.2669 29652TIP3 OH259854 0.937 2.506 0.920 0.1846 -0.1138 -0.8111 29652TIP3 H159855 0.951 2.481 0.828 0.8992 -0.3074 -0.6600 29652TIP3 H259856 0.947 2.424 0.968 0.9683 0.1741 -0.4602 29653TIP3 OH259857 11.748 11.827 14.140 -0.2226 0.4181 0.5741 29653TIP3 H159858 11.769 11.798 14.051 0.7794 0.5193 0.7593 29653TIP3 H259859 11.792 11.762 14.196 -1.2092 0.1066 0.9988 29654TIP3 OH259860 6.617 0.430 10.240 0.4661 -0.3526 1.0985 29654TIP3 H159861 6.616 0.348 10.192 0.1416 0.0818 0.3401 29654TIP3 H259862 6.639 0.496 10.174 1.3968 0.0894 1.8356 29655TIP3 OH259863 11.289 3.484 9.528 -0.0373 0.4081 0.8894 29655TIP3 H159864 11.240 3.567 9.523 0.5463 0.8176 1.7390 29655TIP3 H259865 11.381 3.511 9.524 0.2938 0.1015 4.0125 29656TIP3 OH259866 9.490 9.071 4.166 -0.3534 0.0218 -0.0860 29656TIP3 H159867 9.573 9.025 4.155 0.6999 2.0112 -0.9095 29656TIP3 H259868 9.446 9.025 4.237 0.5998 -2.2352 -0.8622 29657TIP3 OH259869 2.052 8.158 9.976 -0.0553 -0.2222 0.1726 29657TIP3 H159870 2.018 8.244 9.951 0.2941 -0.1753 -0.1564 29657TIP3 H259871 2.015 8.097 9.912 0.8892 -0.0921 -0.5201 29658TIP3 OH259872 6.810 3.242 12.730 0.3643 -0.1353 -0.1078 29658TIP3 H159873 6.799 3.150 12.753 0.3022 -0.2260 -0.4854 29658TIP3 H259874 6.721 3.278 12.734 0.0528 -0.5663 -1.8977 29659TIP3 OH259875 1.718 4.454 5.869 -0.3660 -0.1065 -0.4573 29659TIP3 H159876 1.647 4.475 5.930 -0.0027 0.2765 -0.1597 29659TIP3 H259877 1.713 4.521 5.801 -0.4036 -0.1855 -0.5320 29660TIP3 OH259878 9.973 10.713 10.253 -0.0062 0.4283 0.4888 29660TIP3 H159879 9.937 10.768 10.183 -0.4447 0.6910 0.9075 29660TIP3 H259880 9.915 10.637 10.257 -1.1675 1.3234 1.8301 29661TIP3 OH259881 8.216 8.143 15.382 0.1885 0.3485 0.6309 29661TIP3 H159882 8.280 8.079 15.413 0.3993 -1.1853 -2.5837 29661TIP3 H259883 8.264 8.195 15.317 -1.1057 0.9546 0.1224 29662TIP3 OH259884 7.914 10.088 3.913 -0.3630 -0.1356 0.0424 29662TIP3 H159885 7.824 10.116 3.896 -0.6151 -1.4477 -0.8937 29662TIP3 H259886 7.913 9.994 3.897 0.5681 -0.6629 2.5583 29663TIP3 OH259887 7.233 5.625 14.183 -0.0678 -0.3023 -0.0086 29663TIP3 H159888 7.231 5.578 14.267 0.0196 -0.1121 0.1012 29663TIP3 H259889 7.163 5.691 14.191 0.1735 -0.0519 0.0531 29664TIP3 OH259890 0.148 2.901 13.632 -0.1914 0.0673 -0.1398 29664TIP3 H159891 0.144 2.920 13.538 0.1581 -1.1796 -0.4222 29664TIP3 H259892 0.222 2.841 13.642 -0.2513 0.1445 0.9275 29665TIP3 OH259893 11.257 11.321 5.248 -0.0196 -0.0121 -0.2424 29665TIP3 H159894 11.199 11.337 5.323 0.5000 2.6677 -0.2947 29665TIP3 H259895 11.200 11.282 5.182 -0.8951 -0.7892 0.9128 29666TIP3 OH259896 11.116 9.291 4.037 -0.7293 -0.3811 0.2460 29666TIP3 H159897 11.023 9.277 4.022 -0.9029 -0.5638 1.4365 29666TIP3 H259898 11.121 9.337 4.121 0.2363 -0.1236 0.0673 29667TIP3 OH259899 9.898 5.376 11.027 -0.0287 -0.0798 0.0656 29667TIP3 H159900 9.907 5.467 10.999 2.8771 -0.6571 -1.2463 29667TIP3 H259901 9.920 5.325 10.949 -0.6616 -1.9161 1.0347 29668TIP3 OH259902 1.033 9.450 2.089 0.1144 -0.8507 0.0071 29668TIP3 H159903 1.053 9.374 2.142 1.1046 -0.3062 0.4409 29668TIP3 H259904 1.098 9.515 2.114 -0.9270 0.2703 -0.0807 29669TIP3 OH259905 6.306 10.224 10.451 0.0173 -0.2080 -0.3401 29669TIP3 H159906 6.383 10.226 10.394 1.3943 -1.6088 1.3575 29669TIP3 H259907 6.331 10.278 10.526 -0.1196 -1.6822 0.8050 29670TIP3 OH259908 1.186 0.817 6.471 0.1814 0.3763 0.1491 29670TIP3 H159909 1.108 0.868 6.491 0.1469 0.1330 0.6362 29670TIP3 H259910 1.243 0.878 6.423 -1.4181 -0.1936 -2.7102 29671TIP3 OH259911 7.989 7.479 11.481 0.3691 0.0711 0.4643 29671TIP3 H159912 8.003 7.384 11.485 -0.8154 -0.1232 0.2465 29671TIP3 H259913 8.004 7.509 11.571 1.2331 -0.2449 0.4327 29672TIP3 OH259914 11.436 1.233 13.289 0.3343 0.2183 -0.1918 29672TIP3 H159915 11.415 1.325 13.297 0.8157 0.5259 -1.9883 29672TIP3 H259916 11.509 1.230 13.227 0.2658 -1.3714 -0.2522 29673TIP3 OH259917 5.492 9.799 12.866 0.3140 0.0210 -0.2309 29673TIP3 H159918 5.517 9.707 12.869 -0.6761 -0.2358 0.6242 29673TIP3 H259919 5.414 9.802 12.811 -0.5291 0.1124 0.9299 29674TIP3 OH259920 11.205 10.796 10.091 0.4015 -0.5064 0.4757 29674TIP3 H159921 11.168 10.714 10.122 2.7006 -1.4214 1.0056 29674TIP3 H259922 11.242 10.776 10.005 -2.1745 0.9625 -1.1133 29675TIP3 OH259923 9.418 7.591 14.229 -0.9815 -0.2390 -0.4656 29675TIP3 H159924 9.368 7.513 14.202 -0.3378 -0.6353 -0.5333 29675TIP3 H259925 9.468 7.616 14.151 1.6084 -1.9353 0.5073 29676TIP3 OH259926 6.666 5.513 10.429 -0.3042 0.1711 -0.1611 29676TIP3 H159927 6.659 5.487 10.338 2.7852 -1.4381 -0.0539 29676TIP3 H259928 6.597 5.464 10.473 0.0376 -1.3522 -1.2430 29677TIP3 OH259929 1.229 9.632 1.749 -0.1958 0.1772 0.1267 29677TIP3 H159930 1.305 9.628 1.806 -0.6006 -1.6521 0.6167 29677TIP3 H259931 1.261 9.602 1.663 0.2728 2.3331 -0.5063 29678TIP3 OH259932 11.031 1.151 13.232 -0.1819 -0.0261 0.1703 29678TIP3 H159933 11.068 1.223 13.182 -1.0626 1.7611 1.9472 29678TIP3 H259934 10.948 1.133 13.189 1.1927 -1.9184 -1.9151 29679TIP3 OH259935 6.330 8.489 0.746 0.5907 -0.2347 -0.4270 29679TIP3 H159936 6.409 8.459 0.791 0.6600 0.5328 -0.0221 29679TIP3 H259937 6.315 8.578 0.779 -1.3826 -0.9455 0.7723 29680TIP3 OH259938 5.506 6.277 10.581 0.2230 -0.3996 0.2074 29680TIP3 H159939 5.467 6.228 10.653 0.5527 -1.5035 -0.3425 29680TIP3 H259940 5.570 6.217 10.544 1.9065 1.0743 0.5969 29681TIP3 OH259941 1.432 7.709 12.017 0.3540 -0.6482 0.0812 29681TIP3 H159942 1.382 7.668 11.947 0.7791 0.0239 -0.6400 29681TIP3 H259943 1.517 7.729 11.977 -0.2539 2.1350 -0.0712 29682TIP3 OH259944 2.205 3.215 4.777 0.2351 0.4940 0.1777 29682TIP3 H159945 2.197 3.121 4.762 0.3243 0.4535 0.3671 29682TIP3 H259946 2.115 3.246 4.785 0.2139 0.3171 0.7264 29683TIP3 OH259947 9.355 4.470 1.737 0.1490 0.1767 -0.3215 29683TIP3 H159948 9.380 4.558 1.710 -0.2630 0.1945 -0.6377 29683TIP3 H259949 9.378 4.467 1.830 0.3153 0.5631 -0.3483 29684TIP3 OH259950 7.807 10.863 11.025 -0.0372 0.5513 -0.6060 29684TIP3 H159951 7.815 10.947 10.978 -0.3384 0.6050 -0.5664 29684TIP3 H259952 7.883 10.813 10.997 0.3330 0.9687 -0.3682 29685TIP3 OH259953 2.868 9.012 14.419 0.1279 0.9431 -0.3778 29685TIP3 H159954 2.802 8.998 14.350 0.1033 -0.6999 -0.0654 29685TIP3 H259955 2.828 9.077 14.477 -1.2196 0.0257 -0.2296 29686TIP3 OH259956 10.466 5.978 1.066 -0.8714 -0.4791 0.3701 29686TIP3 H159957 10.532 5.933 1.118 -0.1277 1.8479 1.6192 29686TIP3 H259958 10.515 6.017 0.994 -1.0395 0.3664 0.7010 29687TIP3 OH259959 3.862 3.844 3.174 -0.2644 0.0998 0.1033 29687TIP3 H159960 3.808 3.889 3.109 0.2572 -0.4083 -0.7076 29687TIP3 H259961 3.951 3.872 3.153 -0.0237 -0.6059 0.1575 29688TIP3 OH259962 7.680 10.895 12.304 -0.0875 0.1395 0.4352 29688TIP3 H159963 7.698 10.936 12.220 -0.8723 1.2253 0.7713 29688TIP3 H259964 7.692 10.966 12.368 -0.5772 -0.3844 1.1209 29689TIP3 OH259965 6.139 6.314 12.348 -0.1920 -0.0841 0.5327 29689TIP3 H159966 6.158 6.297 12.256 2.2667 1.6973 0.6048 29689TIP3 H259967 6.073 6.383 12.347 0.5771 0.6644 0.0505 29690TIP3 OH259968 8.670 10.142 0.755 0.0041 -0.0558 -0.1772 29690TIP3 H159969 8.658 10.059 0.802 0.4112 -0.5177 -0.8667 29690TIP3 H259970 8.588 10.189 0.769 -0.5514 -0.9116 -0.4220 29691TIP3 OH259971 3.915 9.195 2.032 0.9000 0.0399 0.4987 29691TIP3 H159972 3.836 9.247 2.015 1.3493 1.1503 1.6714 29691TIP3 H259973 3.972 9.214 1.957 0.1300 -0.6433 -0.2719 29692TIP3 OH259974 3.449 8.474 5.055 0.1520 -0.6993 -0.0955 29692TIP3 H159975 3.506 8.431 5.119 1.0303 -1.0825 -1.0959 29692TIP3 H259976 3.510 8.506 4.988 -0.7516 -0.3858 -0.7781 29693TIP3 OH259977 3.955 7.700 14.203 0.5362 -0.2504 0.6195 29693TIP3 H159978 3.986 7.786 14.176 -2.4348 1.0507 1.0058 29693TIP3 H259979 4.001 7.684 14.286 2.3054 0.1662 -0.2135 29694TIP3 OH259980 5.260 5.050 12.456 0.0882 0.3298 0.8096 29694TIP3 H159981 5.299 5.127 12.498 -1.1495 1.9131 -0.8060 29694TIP3 H259982 5.312 5.037 12.377 -0.7537 0.5979 0.1947 29695TIP3 OH259983 3.531 1.232 0.916 -0.1292 -0.3007 -0.5217 29695TIP3 H159984 3.463 1.250 0.981 -0.6385 -0.2994 -1.0433 29695TIP3 H259985 3.551 1.139 0.927 1.2197 0.1203 0.9643 29696TIP3 OH259986 10.004 3.557 14.822 0.0093 0.4441 -0.5375 29696TIP3 H159987 9.993 3.502 14.745 -1.1263 0.2435 -0.2481 29696TIP3 H259988 9.953 3.514 14.890 3.2196 -0.9748 1.2088 29697TIP3 OH259989 11.115 4.677 4.948 -0.1636 0.5103 -0.2925 29697TIP3 H159990 11.152 4.763 4.930 1.0179 1.0901 3.8838 29697TIP3 H259991 11.188 4.616 4.932 0.8726 1.0099 2.0509 29698TIP3 OH259992 0.210 5.946 2.865 0.5336 0.0028 -0.2703 29698TIP3 H159993 0.221 5.856 2.897 -1.1872 0.2902 1.3392 29698TIP3 H259994 0.203 5.999 2.944 -1.4708 1.1091 -1.0977 29699TIP3 OH259995 2.704 2.059 13.806 -0.2049 0.4345 -0.8178 29699TIP3 H159996 2.704 2.099 13.893 2.7824 0.4170 -0.6940 29699TIP3 H259997 2.619 2.017 13.799 -0.5039 0.3289 2.1483 29700TIP3 OH259998 11.220 11.618 0.582 0.3314 0.0736 -0.3116 29700TIP3 H159999 11.135 11.576 0.596 -0.4892 1.1394 -1.7397 29700TIP3 H260000 11.272 11.595 0.658 -0.5934 -2.2012 -0.3044 29701TIP3 OH260001 11.256 8.992 11.070 -0.8045 0.2100 -0.4670 29701TIP3 H160002 11.209 8.935 11.009 -0.8843 -0.9898 0.6617 29701TIP3 H260003 11.188 9.050 11.105 -1.2895 -0.8010 0.3469 29702TIP3 OH260004 8.409 8.857 14.421 -0.0403 0.4602 -0.1347 29702TIP3 H160005 8.385 8.788 14.360 -0.5320 1.3823 -1.0075 29702TIP3 H260006 8.400 8.817 14.507 -2.7623 0.1283 -0.4824 29703TIP3 OH260007 8.802 2.437 2.683 -0.2596 0.3676 -0.8722 29703TIP3 H160008 8.790 2.531 2.675 -0.5734 0.4987 0.6808 29703TIP3 H260009 8.811 2.423 2.778 -3.5653 -1.5396 -0.7044 29704TIP3 OH260010 3.307 7.367 13.483 -0.0869 0.1024 0.0836 29704TIP3 H160011 3.401 7.372 13.470 -0.0986 -0.7725 -0.4114 29704TIP3 H260012 3.284 7.277 13.460 -0.6932 -0.4340 2.5328 29705TIP3 OH260013 3.913 11.053 1.282 -0.0196 0.8194 0.5306 29705TIP3 H160014 3.952 11.050 1.194 -1.1748 -0.4306 0.0327 29705TIP3 H260015 3.900 11.146 1.299 0.0601 1.0698 -0.6999 29706TIP3 OH260016 1.910 10.808 4.978 -0.3147 -0.1854 0.2610 29706TIP3 H160017 1.975 10.740 4.961 2.4488 1.1253 4.1871 29706TIP3 H260018 1.900 10.853 4.894 1.4835 -2.3475 -1.2311 29707TIP3 OH260019 11.804 9.172 0.584 0.8723 -0.0013 -0.4286 29707TIP3 H160020 11.812 9.127 0.500 -3.0095 0.6442 -1.3473 29707TIP3 H260021 11.791 9.102 0.647 1.0083 -0.3976 -0.8343 29708TIP3 OH260022 8.099 9.521 14.887 0.2024 0.0806 -0.2095 29708TIP3 H160023 8.181 9.504 14.842 1.2114 -0.3806 1.6905 29708TIP3 H260024 8.102 9.465 14.965 -2.3991 -0.7503 -0.5923 29709TIP3 OH260025 8.330 6.913 7.261 -0.0750 0.1149 -0.6224 29709TIP3 H160026 8.259 6.966 7.224 0.0148 -0.3663 -1.5176 29709TIP3 H260027 8.311 6.909 7.355 -0.9089 0.4843 -0.7667 29710TIP3 OH260028 11.528 1.405 0.870 0.4620 0.0147 0.1036 29710TIP3 H160029 11.433 1.416 0.864 0.1010 -0.5281 3.3942 29710TIP3 H260030 11.563 1.492 0.847 -0.8437 0.4501 -0.3588 29711TIP3 OH260031 6.269 5.118 4.402 0.3979 -0.1988 0.1187 29711TIP3 H160032 6.224 5.054 4.457 -2.5169 2.1012 0.7036 29711TIP3 H260033 6.264 5.200 4.451 0.1978 1.3735 -2.3290 29712TIP3 OH260034 2.384 0.644 14.717 0.4721 0.2329 0.4698 29712TIP3 H160035 2.437 0.608 14.646 0.6840 1.9908 -0.2977 29712TIP3 H260036 2.418 0.732 14.731 -1.5914 1.0502 0.6421 29713TIP3 OH260037 10.033 2.265 4.376 -0.4041 -0.1209 -0.6579 29713TIP3 H160038 9.991 2.192 4.330 -0.3479 -1.3344 1.1310 29713TIP3 H260039 10.107 2.225 4.422 -0.0683 1.1533 -0.0439 29714TIP3 OH260040 6.021 8.587 14.311 -0.4094 0.0255 -0.1941 29714TIP3 H160041 5.950 8.601 14.249 -0.8761 -0.9281 0.1132 29714TIP3 H260042 5.980 8.541 14.384 -0.0092 1.6290 1.1098 29715TIP3 OH260043 0.220 11.704 14.711 0.7417 -0.0221 -0.1316 29715TIP3 H160044 0.199 11.699 14.618 0.1741 0.6833 -0.0477 29715TIP3 H260045 0.141 11.670 14.755 0.9101 -0.1142 0.1031 29716TIP3 OH260046 5.223 11.112 10.868 0.4017 0.3660 -0.4768 29716TIP3 H160047 5.262 11.099 10.781 0.2590 -0.0452 -0.4788 29716TIP3 H260048 5.291 11.086 10.929 0.0598 -0.5841 -0.4821 29717TIP3 OH260049 2.735 0.594 1.559 -0.2923 0.0301 0.5381 29717TIP3 H160050 2.812 0.578 1.614 0.1637 -0.1232 -0.1401 29717TIP3 H260051 2.763 0.570 1.471 -0.3324 2.2178 -0.1405 29718TIP3 OH260052 0.034 10.032 9.726 -0.2342 -0.2638 0.5466 29718TIP3 H160053 12.114 9.951 9.698 0.9026 -1.3026 1.6722 29718TIP3 H260054 12.115 10.056 9.808 -1.1386 0.7830 -0.1988 29719TIP3 OH260055 6.438 3.708 13.005 0.4014 0.5867 -0.1067 29719TIP3 H160056 6.349 3.698 12.970 0.9708 0.6420 -1.6172 29719TIP3 H260057 6.446 3.802 13.020 0.0377 0.5244 0.5618 29720TIP3 OH260058 6.084 2.225 13.356 0.1770 -0.8205 1.2414 29720TIP3 H160059 6.025 2.288 13.314 -1.2650 -2.4473 0.7140 29720TIP3 H260060 6.044 2.210 13.442 0.2307 -1.3723 1.1722 29721TIP3 OH260061 0.417 8.156 6.010 -0.2359 -0.3448 0.5129 29721TIP3 H160062 0.505 8.158 6.049 -0.2215 1.2756 0.4415 29721TIP3 H260063 0.378 8.240 6.034 -0.6128 0.2865 -2.0562 29722TIP3 OH260064 0.015 2.074 10.930 0.0698 0.5128 0.0616 29722TIP3 H160065 0.073 2.011 10.972 -0.9644 0.2514 1.1330 29722TIP3 H260066 0.065 2.155 10.929 0.8821 0.0237 -0.0684 29723TIP3 OH260067 3.210 3.705 3.166 0.1078 -0.3417 -0.0084 29723TIP3 H160068 3.121 3.677 3.143 0.5155 -1.5509 -0.1740 29723TIP3 H260069 3.254 3.716 3.082 -0.1215 1.1336 0.0388 29724TIP3 OH260070 11.207 1.060 9.977 -0.1544 0.6949 0.2693 29724TIP3 H160071 11.293 1.047 9.937 1.3795 -2.5832 3.9186 29724TIP3 H260072 11.210 1.147 10.014 1.9664 0.3911 0.9396 29725TIP3 OH260073 10.408 0.352 3.188 -0.0837 -0.2770 -0.3939 29725TIP3 H160074 10.402 0.266 3.148 -3.2279 -1.2321 1.7873 29725TIP3 H260075 10.502 0.371 3.189 0.7067 -3.5022 -1.2549 29726TIP3 OH260076 9.121 1.240 2.631 -0.5897 0.1624 0.1748 29726TIP3 H160077 9.029 1.261 2.618 -0.9327 -1.1284 0.3759 29726TIP3 H260078 9.149 1.295 2.704 -1.4958 -0.2140 0.8166 29727TIP3 OH260079 5.113 10.245 5.631 0.1232 0.6875 -0.3550 29727TIP3 H160080 5.051 10.205 5.692 0.1073 0.0024 -0.8156 29727TIP3 H260081 5.199 10.235 5.673 -0.0838 1.8960 0.4206 29728TIP3 OH260082 11.293 3.440 15.023 0.3755 -0.0410 0.0474 29728TIP3 H160083 11.344 3.513 14.988 0.0962 0.5007 0.7445 29728TIP3 H260084 11.314 3.439 15.116 -2.3337 1.4278 0.7677 29729TIP3 OH260085 11.763 11.328 2.474 0.3983 -0.2371 -0.1747 29729TIP3 H160086 11.744 11.321 2.381 1.0234 -0.2434 -0.3074 29729TIP3 H260087 11.680 11.352 2.514 0.1090 -0.3158 -0.7244 29730TIP3 OH260088 2.942 1.260 14.475 -0.1582 0.4632 -0.0652 29730TIP3 H160089 3.031 1.258 14.510 0.8359 -0.6570 -2.4463 29730TIP3 H260090 2.908 1.346 14.500 1.1579 0.4950 1.8172 29731TIP3 OH260091 7.656 7.980 12.805 -0.7308 -0.1174 0.3813 29731TIP3 H160092 7.673 8.014 12.894 -1.4687 0.9265 0.1419 29731TIP3 H260093 7.679 8.053 12.747 0.6442 -1.1030 -0.3694 29732TIP3 OH260094 5.910 1.134 2.519 0.2772 0.1219 -0.2620 29732TIP3 H160095 5.909 1.224 2.489 -0.5729 -0.2196 -1.3409 29732TIP3 H260096 5.819 1.116 2.545 0.4062 -0.4675 -0.1968 29733TIP3 OH260097 0.515 3.581 2.794 0.3612 0.2141 -0.0294 29733TIP3 H160098 0.580 3.511 2.787 0.4392 0.3336 -0.4743 29733TIP3 H260099 0.480 3.591 2.706 0.8649 1.2321 -0.1204 29734TIP3 OH260100 10.246 2.562 14.316 0.6539 -0.0349 -0.0449 29734TIP3 H160101 10.211 2.561 14.405 1.1315 0.4961 0.1546 29734TIP3 H260102 10.217 2.479 14.278 -1.3985 0.6632 -0.1392 29735TIP3 OH260103 7.628 4.403 11.816 0.0345 -0.0211 -0.0032 29735TIP3 H160104 7.713 4.380 11.780 0.1704 -0.6569 0.6732 29735TIP3 H260105 7.599 4.322 11.859 -0.9186 0.1842 -0.2517 29736TIP3 OH260106 0.525 10.766 2.820 0.0070 -0.0642 0.0885 29736TIP3 H160107 0.604 10.739 2.773 0.6730 0.7060 0.7331 29736TIP3 H260108 0.491 10.839 2.768 2.4083 2.8345 2.2353 29737TIP3 OH260109 10.139 6.747 12.588 -0.2618 -0.2846 -0.3848 29737TIP3 H160110 10.218 6.712 12.630 -1.0529 -1.0261 0.5286 29737TIP3 H260111 10.164 6.836 12.563 1.5272 -1.1744 -2.0253 29738TIP3 OH260112 7.146 0.656 4.749 -0.1380 0.5493 -0.3129 29738TIP3 H160113 7.227 0.699 4.775 0.1790 0.5193 -1.1978 29738TIP3 H260114 7.119 0.606 4.825 -0.6213 2.4598 0.8460 29739TIP3 OH260115 5.581 10.385 14.497 -0.1634 -0.4002 0.0799 29739TIP3 H160116 5.523 10.406 14.571 0.8415 -2.6089 1.5990 29739TIP3 H260117 5.643 10.459 14.494 -0.8022 0.1812 0.8092 29740TIP3 OH260118 3.527 2.773 0.571 -0.2691 0.0516 0.3465 29740TIP3 H160119 3.448 2.791 0.622 -0.2785 2.5239 -0.3996 29740TIP3 H260120 3.596 2.761 0.637 -0.7995 0.4126 0.9822 29741TIP3 OH260121 5.803 4.047 2.953 0.2010 -0.3031 0.6141 29741TIP3 H160122 5.770 4.127 2.912 0.7871 -0.2464 0.2452 29741TIP3 H260123 5.897 4.049 2.937 0.4089 -0.4087 1.7498 29742TIP3 OH260124 1.193 4.115 4.147 -0.6629 0.7508 0.2480 29742TIP3 H160125 1.137 4.169 4.202 0.7270 3.0466 -0.4605 29742TIP3 H260126 1.282 4.131 4.179 -0.2825 -2.8461 1.4026 29743TIP3 OH260127 7.816 1.455 1.336 -0.4432 0.2207 -0.1127 29743TIP3 H160128 7.783 1.428 1.422 0.9036 -2.5338 -0.3457 29743TIP3 H260129 7.905 1.421 1.333 -0.0312 1.3590 -2.1429 29744TIP3 OH260130 2.188 10.404 10.454 -0.2403 -0.4390 -0.3639 29744TIP3 H160131 2.123 10.338 10.431 -0.5281 -0.3541 0.1973 29744TIP3 H260132 2.249 10.358 10.512 -0.9266 0.0056 0.7369 29745TIP3 OH260133 0.191 7.202 2.963 -0.1217 0.2812 0.9348 29745TIP3 H160134 0.225 7.118 2.993 0.2714 -0.4444 -1.3632 29745TIP3 H260135 0.127 7.227 3.030 -0.9655 -2.3085 1.2018 29746TIP3 OH260136 6.648 9.774 13.879 -0.2704 0.0364 -0.1871 29746TIP3 H160137 6.649 9.868 13.863 2.6063 -0.1085 -1.4391 29746TIP3 H260138 6.667 9.765 13.972 -2.3197 0.6621 0.3388 29747TIP3 OH260139 3.777 9.770 2.298 -0.1197 0.0333 -0.1861 29747TIP3 H160140 3.860 9.801 2.334 -0.1713 0.3730 -0.3607 29747TIP3 H260141 3.795 9.758 2.204 0.0033 -0.8084 -0.0623 29748TIP3 OH260142 11.421 6.736 14.529 0.2981 0.2560 -0.2101 29748TIP3 H160143 11.464 6.651 14.520 -0.4272 -0.1877 0.4227 29748TIP3 H260144 11.488 6.794 14.565 0.4521 -0.3445 0.4697 29749TIP3 OH260145 3.360 9.301 14.611 0.0835 -0.0681 0.0018 29749TIP3 H160146 3.380 9.356 14.687 3.0275 -2.4402 1.1554 29749TIP3 H260147 3.394 9.350 14.536 -1.0256 1.3947 0.4020 29750TIP3 OH260148 5.108 10.753 3.294 -0.2364 -0.6644 -0.4079 29750TIP3 H160149 5.153 10.671 3.271 -1.1448 -0.6516 -2.4455 29750TIP3 H260150 5.173 10.821 3.276 -0.0967 -0.8228 -0.5108 29751TIP3 OH260151 5.285 4.875 3.613 -0.2956 0.1718 0.5904 29751TIP3 H160152 5.370 4.888 3.570 -0.6512 -2.6064 -1.2573 29751TIP3 H260153 5.223 4.920 3.557 -0.2842 0.4451 0.7931 29752TIP3 OH260154 9.146 4.588 13.066 -0.0280 -0.0076 -0.0154 29752TIP3 H160155 9.051 4.594 13.074 0.0701 1.6195 0.4884 29752TIP3 H260156 9.178 4.596 13.156 0.5908 -0.5005 -0.1825 29753TIP3 OH260157 8.362 3.396 0.815 0.0113 0.4408 0.5501 29753TIP3 H160158 8.317 3.379 0.733 -0.0989 0.5033 0.5974 29753TIP3 H260159 8.327 3.480 0.844 -0.1197 0.3062 0.7787 29754TIP3 OH260160 3.584 8.552 10.995 0.0628 0.2911 0.3833 29754TIP3 H160161 3.651 8.525 11.058 2.4126 2.4606 -0.9900 29754TIP3 H260162 3.563 8.472 10.947 -0.1835 -0.9412 2.4194 29755TIP3 OH260163 11.285 11.408 3.945 -0.2791 -0.6318 -0.6914 29755TIP3 H160164 11.354 11.344 3.926 1.0678 0.0956 1.3599 29755TIP3 H260165 11.226 11.361 4.003 -0.1695 -0.5241 -0.4905 29756TIP3 OH260166 3.400 1.420 3.129 0.0430 0.2753 0.1171 29756TIP3 H160167 3.382 1.496 3.074 -0.0820 0.6355 0.6525 29756TIP3 H260168 3.346 1.350 3.092 0.7260 0.2321 -0.8401 29757TIP3 OH260169 9.514 0.912 5.093 0.5913 -0.0754 0.0877 29757TIP3 H160170 9.482 0.984 5.148 0.5079 -0.2951 0.3270 29757TIP3 H260171 9.515 0.836 5.151 1.3167 -0.1247 0.0148 29758TIP3 OH260172 10.549 10.729 14.032 0.4278 -0.6130 0.2931 29758TIP3 H160173 10.633 10.682 14.030 0.2825 -0.8603 0.0215 29758TIP3 H260174 10.524 10.729 14.124 0.1763 -1.5233 0.2334 29759TIP3 OH260175 11.558 0.848 1.687 -0.3821 0.3064 0.5592 29759TIP3 H160176 11.471 0.889 1.687 -0.4617 0.1543 -0.4817 29759TIP3 H260177 11.600 0.880 1.607 0.2145 -0.2719 0.6321 29760TIP3 OH260178 10.168 4.833 0.031 0.2043 0.3248 -0.6236 29760TIP3 H160179 10.082 4.850 0.068 0.2896 -0.6673 0.0851 29760TIP3 H260180 10.180 4.738 0.042 0.4779 0.0657 -2.6977 29761TIP3 OH260181 3.924 9.777 5.419 0.2488 -0.5140 0.6832 29761TIP3 H160182 3.911 9.842 5.488 -0.8618 0.2062 -0.1771 29761TIP3 H260183 3.838 9.766 5.380 0.9882 -0.4308 -1.0243 29762TIP3 OH260184 1.162 10.714 14.063 -0.5723 0.9198 0.8011 29762TIP3 H160185 1.206 10.743 13.982 -0.0265 0.3887 0.9037 29762TIP3 H260186 1.080 10.675 14.033 0.1447 -0.3285 0.3898 29763TIP3 OH260187 3.908 3.904 4.319 -0.0898 -0.3865 0.5166 29763TIP3 H160188 3.828 3.852 4.309 0.1560 -0.7597 0.4840 29763TIP3 H260189 3.896 3.978 4.259 0.1104 -1.0712 -0.3903 29764TIP3 OH260190 9.922 12.046 2.108 -0.0857 -0.6427 0.5306 29764TIP3 H160191 9.959 0.011 2.113 -3.2826 0.7573 3.3238 29764TIP3 H260192 9.896 12.037 2.016 0.2635 1.3629 0.1788 29765TIP3 OH260193 12.035 0.162 13.087 -0.0974 0.6051 -0.3791 29765TIP3 H160194 12.106 0.195 13.032 0.3271 0.7420 0.2443 29765TIP3 H260195 11.998 0.239 13.129 -0.8253 0.5698 -0.9347 29766TIP3 OH260196 7.527 7.180 5.429 0.2180 0.1329 0.5826 29766TIP3 H160197 7.601 7.231 5.395 0.7205 -0.0367 1.3951 29766TIP3 H260198 7.450 7.233 5.408 0.5309 0.1792 -0.5386 29767TIP3 OH260199 9.026 10.117 12.021 0.3415 -0.2226 0.6478 29767TIP3 H160200 8.981 10.034 12.001 0.4790 -0.1040 -0.1603 29767TIP3 H260201 8.981 10.182 11.967 1.0777 0.0065 0.3021 29768TIP3 OH260202 2.815 8.603 2.525 -0.3973 -0.5739 0.2852 29768TIP3 H160203 2.825 8.508 2.531 -3.4026 -0.9633 0.4485 29768TIP3 H260204 2.752 8.617 2.455 -0.7981 1.2396 0.9457 29769TIP3 OH260205 5.438 6.671 12.848 0.1942 0.3653 0.2875 29769TIP3 H160206 5.379 6.745 12.850 0.4235 0.5281 1.1994 29769TIP3 H260207 5.383 6.595 12.868 0.2625 0.4941 0.9617 29770TIP3 OH260208 2.189 7.380 4.284 0.3155 -0.1895 -0.1482 29770TIP3 H160209 2.118 7.365 4.222 -1.5653 1.2338 1.5071 29770TIP3 H260210 2.245 7.444 4.241 0.7925 -1.5274 -1.5926 29771TIP3 OH260211 11.691 3.565 14.594 -0.2707 -0.4206 -0.1398 29771TIP3 H160212 11.709 3.549 14.686 -1.6582 0.6196 0.3599 29771TIP3 H260213 11.725 3.653 14.578 1.6531 -1.2851 -1.1641 29772TIP3 OH260214 3.319 6.707 1.033 -0.1795 -0.3302 0.1595 29772TIP3 H160215 3.357 6.657 0.961 0.2778 -0.6279 0.5994 29772TIP3 H260216 3.244 6.655 1.061 0.2818 -0.7703 0.6009 29773TIP3 OH260217 9.826 10.758 11.742 0.3641 -0.3227 -0.4102 29773TIP3 H160218 9.780 10.723 11.818 1.2028 -0.4253 0.0651 29773TIP3 H260219 9.918 10.759 11.769 0.4806 1.2647 -0.7874 29774TIP3 OH260220 9.670 1.716 9.773 -0.4896 -0.1901 -0.2571 29774TIP3 H160221 9.749 1.680 9.732 -1.4242 -0.9778 -1.4427 29774TIP3 H260222 9.680 1.696 9.866 0.8659 0.0564 -0.3313 29775TIP3 OH260223 8.013 8.271 0.546 0.5683 0.1454 -0.0425 29775TIP3 H160224 7.933 8.249 0.498 1.8393 -0.5617 -2.0018 29775TIP3 H260225 8.053 8.186 0.565 1.2189 0.5084 0.2258 29776TIP3 OH260226 3.908 3.370 15.004 0.3118 -0.2780 0.6495 29776TIP3 H160227 3.944 3.421 15.076 -1.6199 1.3729 0.5308 29776TIP3 H260228 3.909 3.430 14.929 -0.8952 -0.7953 0.1974 29777TIP3 OH260229 1.715 5.186 5.038 -0.5742 -0.2051 0.2663 29777TIP3 H160230 1.691 5.272 5.002 0.2920 -0.3500 -0.7351 29777TIP3 H260231 1.747 5.205 5.126 0.2016 0.6045 -0.1676 29778TIP3 OH260232 11.301 0.055 0.188 0.0344 -0.0638 -0.4252 29778TIP3 H160233 11.291 0.114 0.113 -1.4440 1.6739 1.0503 29778TIP3 H260234 11.216 0.011 0.196 0.0830 -0.0178 0.4024 29779TIP3 OH260235 0.207 5.585 1.988 -0.2808 -0.1497 0.1004 29779TIP3 H160236 0.243 5.673 1.972 1.3058 -0.7332 0.2885 29779TIP3 H260237 0.119 5.588 1.952 0.9083 0.4919 -3.0219 29780TIP3 OH260238 4.327 8.855 13.538 0.7132 0.0336 0.0137 29780TIP3 H160239 4.341 8.784 13.602 -0.2997 1.1353 1.5324 29780TIP3 H260240 4.294 8.928 13.591 2.9372 2.1070 -1.2653 29781TIP3 OH260241 8.943 3.792 4.753 0.1904 -0.7356 0.5737 29781TIP3 H160242 8.909 3.870 4.709 1.1145 -0.2162 0.7591 29781TIP3 H260243 8.899 3.719 4.709 -0.2419 -0.1464 0.0013 29782TIP3 OH260244 3.981 12.010 12.700 0.5374 -0.1416 0.0807 29782TIP3 H160245 4.027 11.932 12.730 -0.0497 -0.6561 -0.3256 29782TIP3 H260246 3.976 12.066 12.777 0.3330 -0.8220 0.5748 29783TIP3 OH260247 4.118 8.005 1.171 0.6028 -0.5541 -0.1808 29783TIP3 H160248 4.077 8.013 1.085 -0.4303 -0.1825 0.3279 29783TIP3 H260249 4.174 8.082 1.179 -0.0775 -0.0613 -0.1204 29784TIP3 OH260250 6.762 4.442 3.558 0.1414 -0.5811 0.4403 29784TIP3 H160251 6.734 4.510 3.497 1.4122 0.3549 0.8604 29784TIP3 H260252 6.681 4.402 3.589 -0.5776 -0.0405 -0.6864 29785TIP3 OH260253 0.165 3.566 13.686 0.0687 -0.6334 -0.0368 29785TIP3 H160254 0.155 3.473 13.664 -1.7159 -0.3963 -0.3574 29785TIP3 H260255 0.259 3.576 13.705 0.0748 -2.7924 1.4038 29786TIP3 OH260256 5.100 3.659 2.787 0.0895 -0.4188 -0.6338 29786TIP3 H160257 5.142 3.730 2.739 -0.5004 -0.7487 -1.6598 29786TIP3 H260258 5.171 3.597 2.804 0.1199 -0.8050 -2.0489 29787TIP3 OH260259 9.412 4.064 2.113 -0.6492 0.1057 0.3348 29787TIP3 H160260 9.385 4.145 2.156 1.0640 2.1301 -2.0774 29787TIP3 H260261 9.504 4.052 2.139 -0.5719 -0.4501 -0.1621 29788TIP3 OH260262 5.335 0.735 11.542 0.1135 -0.3092 0.1611 29788TIP3 H160263 5.416 0.784 11.527 -0.4718 0.3357 -0.9934 29788TIP3 H260264 5.360 0.643 11.535 0.7751 -0.1162 0.0040 29789TIP3 OH260265 1.200 9.616 13.109 0.1751 0.1038 0.0365 29789TIP3 H160266 1.136 9.659 13.053 0.3019 0.4992 0.1872 29789TIP3 H260267 1.269 9.681 13.121 0.8674 -0.4969 -0.5510 29790TIP3 OH260268 7.801 2.390 4.893 -0.2360 -0.4342 0.2232 29790TIP3 H160269 7.764 2.445 4.962 1.2831 -1.2943 1.8100 29790TIP3 H260270 7.882 2.356 4.931 -0.6867 -3.0952 -0.9956 29791TIP3 OH260271 1.110 5.120 3.308 0.0042 0.6373 -0.7424 29791TIP3 H160272 1.167 5.169 3.249 -1.7504 0.0462 -3.0809 29791TIP3 H260273 1.105 5.032 3.268 -0.1339 -0.2396 1.1066 29792TIP3 OH260274 10.426 1.605 2.264 -0.2649 -0.2687 -0.3123 29792TIP3 H160275 10.509 1.651 2.276 2.1083 -3.4768 -2.6068 29792TIP3 H260276 10.414 1.555 2.344 0.8664 -0.9257 -0.5349 29793TIP3 OH260277 3.959 1.274 14.457 -0.4261 0.0573 -0.2514 29793TIP3 H160278 3.952 1.181 14.478 -0.1509 0.2479 0.7283 29793TIP3 H260279 3.916 1.283 14.372 -1.2067 -0.8251 0.0352 29794TIP3 OH260280 7.034 8.773 11.843 0.3421 0.1728 0.0879 29794TIP3 H160281 7.009 8.708 11.777 -2.1321 -0.6761 1.7419 29794TIP3 H260282 6.993 8.854 11.813 2.5663 0.8376 -1.4245 29795TIP3 OH260283 6.122 11.458 13.271 -0.0306 0.3687 0.1173 29795TIP3 H160284 6.192 11.440 13.334 0.4970 0.3901 -0.4614 29795TIP3 H260285 6.129 11.551 13.253 0.5130 0.1610 -0.7893 29796TIP3 OH260286 0.780 10.767 1.900 0.2010 0.2103 0.6925 29796TIP3 H160287 0.758 10.730 1.814 1.6324 1.4404 -0.2585 29796TIP3 H260288 0.874 10.748 1.910 -0.1980 -0.9550 2.5491 29797TIP3 OH260289 8.072 0.784 12.294 0.4647 0.1395 -0.2479 29797TIP3 H160290 8.161 0.765 12.323 0.8796 -0.0723 -1.6066 29797TIP3 H260291 8.069 0.879 12.287 0.5545 0.1509 -0.1457 29798TIP3 OH260292 10.938 8.680 4.106 -0.3856 0.0812 -0.9444 29798TIP3 H160293 10.853 8.690 4.064 -0.7594 1.0107 -0.0273 29798TIP3 H260294 10.918 8.659 4.197 0.3176 1.3266 -0.4635 29799TIP3 OH260295 11.648 3.299 13.615 0.9362 0.2765 -0.4128 29799TIP3 H160296 11.657 3.213 13.655 -0.5941 0.0703 -0.4249 29799TIP3 H260297 11.642 3.281 13.521 0.1573 0.3252 -0.3850 29800TIP3 OH260298 10.653 3.218 3.920 0.0735 -0.3546 -0.2164 29800TIP3 H160299 10.715 3.148 3.937 -0.4880 -0.5350 1.2358 29800TIP3 H260300 10.697 3.297 3.953 -0.4358 -0.4866 0.8374 29801TIP3 OH260301 8.112 4.600 10.305 0.3439 0.4078 -0.0668 29801TIP3 H160302 8.105 4.534 10.373 0.1311 -0.1538 -0.6244 29801TIP3 H260303 8.205 4.623 10.304 0.2654 0.7926 0.7473 29802TIP3 OH260304 0.283 7.666 1.673 0.7474 -0.2222 -0.0013 29802TIP3 H160305 0.204 7.639 1.627 -0.0132 1.2332 0.4149 29802TIP3 H260306 0.280 7.619 1.756 -0.2195 0.5797 0.4366 29803TIP3 OH260307 9.210 8.500 14.308 0.7316 -0.8687 -0.2176 29803TIP3 H160308 9.286 8.486 14.364 0.4558 0.2097 0.4633 29803TIP3 H260309 9.142 8.444 14.346 0.7750 -0.7361 0.0606 29804TIP3 OH260310 7.680 2.426 14.834 0.0014 -0.5166 -0.1647 29804TIP3 H160311 7.589 2.398 14.830 -0.2363 0.1319 0.5120 29804TIP3 H260312 7.715 2.384 14.913 -0.2433 0.7006 0.6234 29805TIP3 OH260313 6.581 4.817 11.241 -0.7800 0.1558 -0.9504 29805TIP3 H160314 6.531 4.750 11.286 -1.0410 0.0485 -1.3886 29805TIP3 H260315 6.651 4.841 11.302 0.4721 -1.8360 -1.4889 29806TIP3 OH260316 9.501 10.013 4.066 -0.0196 0.4066 -0.2362 29806TIP3 H160317 9.509 10.055 3.981 -1.0375 1.0241 -0.0458 29806TIP3 H260318 9.582 10.034 4.112 0.6678 -0.2010 -1.1598 29807TIP3 OH260319 10.030 5.085 4.377 -0.1930 0.0335 0.0900 29807TIP3 H160320 9.945 5.042 4.369 0.2656 -0.9039 0.1751 29807TIP3 H260321 10.056 5.073 4.468 -0.1718 0.7290 0.1857 29808TIP3 OH260322 8.491 3.345 3.525 0.1061 0.0251 -0.1540 29808TIP3 H160323 8.457 3.282 3.461 -0.2607 0.6266 -0.5655 29808TIP3 H260324 8.422 3.411 3.533 0.3407 0.1981 0.5287 29809TIP3 OH260325 2.319 0.711 0.440 0.2095 -0.2285 0.3743 29809TIP3 H160326 2.274 0.708 0.524 -0.5104 0.3288 0.0183 29809TIP3 H260327 2.249 0.699 0.375 0.8437 -1.3890 -0.1351 29810TIP3 OH260328 6.065 3.013 2.894 -0.4113 0.5411 0.6272 29810TIP3 H160329 6.068 2.966 2.977 -1.3373 1.7310 1.3684 29810TIP3 H260330 6.005 3.086 2.910 -0.7211 0.7136 -1.1304 29811TIP3 OH260331 1.599 9.908 3.209 0.2176 0.4949 0.1424 29811TIP3 H160332 1.619 9.814 3.211 -0.2862 0.3792 -0.2404 29811TIP3 H260333 1.521 9.917 3.264 1.1620 0.9232 1.4765 29812TIP3 OH260334 10.718 4.494 14.277 0.0630 -0.5230 -0.3588 29812TIP3 H160335 10.669 4.570 14.246 0.5104 -0.5648 -1.1751 29812TIP3 H260336 10.809 4.522 14.276 0.1230 -0.6673 0.5254 29813TIP3 OH260337 9.100 8.017 13.315 -0.0282 0.2672 -0.1171 29813TIP3 H160338 9.063 7.937 13.353 0.8255 -0.5044 -0.8765 29813TIP3 H260339 9.168 7.986 13.256 -0.0402 1.5428 -0.8194 29814TIP3 OH260340 5.125 1.569 11.519 -0.0681 -0.3193 -0.2213 29814TIP3 H160341 5.220 1.559 11.513 -0.2097 -0.8140 -2.9990 29814TIP3 H260342 5.106 1.649 11.469 -1.1719 -0.7194 -0.4729 29815TIP3 OH260343 10.758 10.474 1.252 -0.4061 -0.1547 -1.0074 29815TIP3 H160344 10.726 10.406 1.193 -0.7045 -2.6749 1.8061 29815TIP3 H260345 10.691 10.542 1.249 -2.0964 -1.7352 -1.1708 29816TIP3 OH260346 2.949 10.952 12.501 0.1233 -0.7612 -0.1575 29816TIP3 H160347 2.991 11.021 12.553 4.9008 -2.7890 -0.7971 29816TIP3 H260348 2.931 10.882 12.564 -3.8057 0.4894 0.3192 29817TIP3 OH260349 2.812 6.216 14.484 -0.3013 -0.1551 -0.0995 29817TIP3 H160350 2.824 6.230 14.390 0.8775 -0.7117 -0.0548 29817TIP3 H260351 2.854 6.132 14.501 -0.1344 0.1360 0.9952 29818TIP3 OH260352 0.825 2.715 3.053 -0.8376 0.0774 -0.5555 29818TIP3 H160353 0.758 2.776 3.023 0.6128 0.8209 -2.4681 29818TIP3 H260354 0.883 2.768 3.107 1.2461 0.9149 -3.3827 29819TIP3 OH260355 11.600 10.636 12.319 0.4113 -0.0336 0.9194 29819TIP3 H160356 11.695 10.635 12.314 0.3397 -0.5187 -0.8162 29819TIP3 H260357 11.578 10.726 12.341 1.2152 0.6082 -0.7603 29820TIP3 OH260358 6.042 1.861 3.483 0.4815 -0.3988 -0.2043 29820TIP3 H160359 6.109 1.902 3.538 1.0389 0.0235 -1.1728 29820TIP3 H260360 5.996 1.801 3.542 0.5396 0.6203 0.9051 29821TIP3 OH260361 5.964 3.641 4.579 0.1750 -0.3389 -0.3073 29821TIP3 H160362 5.891 3.582 4.562 0.1643 -0.4126 -0.0018 29821TIP3 H260363 5.994 3.668 4.491 -0.5200 0.0690 -0.4248 29822TIP3 OH260364 9.331 3.063 11.173 1.0212 -0.0884 -0.1173 29822TIP3 H160365 9.378 2.982 11.189 0.3214 -0.4584 0.1119 29822TIP3 H260366 9.399 3.130 11.169 1.5551 -0.5992 0.2908 29823TIP3 OH260367 1.266 3.324 12.575 0.0453 -0.0132 0.1927 29823TIP3 H160368 1.305 3.351 12.658 1.2184 0.6080 -0.5342 29823TIP3 H260369 1.287 3.230 12.568 1.0369 0.2077 0.0348 29824TIP3 OH260370 1.018 3.265 12.526 0.2578 -0.4104 -0.7492 29824TIP3 H160371 1.106 3.288 12.555 -0.3978 0.2751 0.8053 29824TIP3 H260372 0.987 3.342 12.478 0.2298 -0.3574 -0.6456 29825TIP3 OH260373 3.749 11.302 9.236 -0.1300 -0.1108 0.2845 29825TIP3 H160374 3.791 11.239 9.177 0.8678 -1.4167 2.2614 29825TIP3 H260375 3.658 11.273 9.239 0.2170 -1.2131 0.8107 29826TIP3 OH260376 5.881 10.113 1.028 0.4942 -0.1376 0.7372 29826TIP3 H160377 5.808 10.069 1.072 1.5964 -1.3817 1.3958 29826TIP3 H260378 5.903 10.055 0.955 0.9688 0.1054 0.6881 29827TIP3 OH260379 6.454 5.771 10.261 -0.3549 -0.2903 0.1338 29827TIP3 H160380 6.408 5.687 10.259 -0.6511 -0.1180 -0.8762 29827TIP3 H260381 6.397 5.829 10.310 -0.0939 -0.7051 0.9415 29828TIP3 OH260382 0.918 10.402 1.374 0.3940 0.0835 -0.3174 29828TIP3 H160383 1.003 10.408 1.417 0.3440 0.3473 -0.2531 29828TIP3 H260384 0.901 10.490 1.342 1.2836 -0.4726 -2.5322 29829TIP3 OH260385 7.138 3.739 12.661 0.2893 0.2437 0.2522 29829TIP3 H160386 7.153 3.645 12.657 -0.6516 0.0887 0.1793 29829TIP3 H260387 7.222 3.778 12.636 -0.2171 -0.5894 -3.3792 29830TIP3 OH260388 5.576 0.617 1.966 0.4059 -0.5426 0.3095 29830TIP3 H160389 5.649 0.637 1.906 1.5878 -2.3076 1.1044 29830TIP3 H260390 5.506 0.588 1.908 0.8930 -0.4485 -0.3480 29831TIP3 OH260391 9.744 6.554 3.864 0.6281 0.4788 0.0967 29831TIP3 H160392 9.801 6.597 3.801 -1.0291 0.9234 -1.1857 29831TIP3 H260393 9.661 6.602 3.857 -0.6463 -1.6071 0.0957 29832TIP3 OH260394 1.339 7.357 0.318 -0.0709 -0.1590 0.3945 29832TIP3 H160395 1.307 7.443 0.290 -0.2572 -0.4406 -0.2688 29832TIP3 H260396 1.342 7.364 0.414 1.5255 1.1412 0.2923 29833TIP3 OH260397 11.769 0.366 2.304 0.4255 0.3719 0.4732 29833TIP3 H160398 11.815 0.315 2.238 -0.9624 0.2067 -0.4034 29833TIP3 H260399 11.751 0.450 2.263 -1.5529 -0.1611 0.1078 29834TIP3 OH260400 10.759 5.985 0.490 0.0515 0.6338 0.6406 29834TIP3 H160401 10.805 6.044 0.430 0.9888 -0.3157 0.4077 29834TIP3 H260402 10.670 6.021 0.495 0.4780 1.8041 0.1643 29835TIP3 OH260403 7.091 2.173 15.150 -0.5076 0.0514 0.2434 29835TIP3 H160404 7.078 2.265 15.170 1.1398 0.4508 -0.3454 29835TIP3 H260405 7.097 2.170 15.054 2.0569 -0.2104 0.3406 29836TIP3 OH260406 5.773 2.258 13.524 0.0794 -0.1088 -0.2954 29836TIP3 H160407 5.812 2.171 13.520 -0.8521 -0.5158 -0.8433 29836TIP3 H260408 5.725 2.260 13.607 1.5516 0.5361 0.5743 29837TIP3 OH260409 8.382 4.466 12.291 0.4906 0.0228 0.1148 29837TIP3 H160410 8.347 4.395 12.237 -0.5416 0.9493 -0.4828 29837TIP3 H260411 8.407 4.534 12.228 3.6145 -0.6320 0.4907 29838TIP3 OH260412 5.573 2.186 10.252 -0.7004 -0.7045 0.5504 29838TIP3 H160413 5.664 2.184 10.220 -0.2591 -1.6314 1.7649 29838TIP3 H260414 5.535 2.264 10.212 0.9076 0.2149 0.7263 29839TIP3 OH260415 6.692 3.653 4.089 0.1528 0.0333 -0.2302 29839TIP3 H160416 6.696 3.585 4.157 2.0007 -0.2360 -0.5612 29839TIP3 H260417 6.644 3.725 4.130 -0.1789 -0.7368 0.7896 29840TIP3 OH260418 1.894 5.912 15.253 -0.2392 0.1340 -0.2614 29840TIP3 H160419 1.839 5.942 15.180 -0.7248 -0.5918 -0.2114 29840TIP3 H260420 1.924 5.992 15.295 0.1544 0.5664 -1.3359 29841TIP3 OH260421 3.193 10.284 14.230 0.4167 0.1029 0.0651 29841TIP3 H160422 3.137 10.215 14.267 0.0529 0.3417 -0.0406 29841TIP3 H260423 3.283 10.253 14.246 0.2762 -1.1221 -1.2844 29842TIP3 OH260424 11.251 3.764 5.317 -0.3097 0.0411 0.0816 29842TIP3 H160425 11.314 3.831 5.342 0.8076 -0.1509 -1.9758 29842TIP3 H260426 11.305 3.694 5.278 -1.6418 -0.9550 -0.0476 29843TIP3 OH260427 10.440 2.454 3.416 0.6182 0.4776 -0.1962 29843TIP3 H160428 10.436 2.380 3.355 2.2547 0.2086 -0.0167 29843TIP3 H260429 10.528 2.449 3.454 -0.0508 1.1935 1.5114 29844TIP3 OH260430 10.325 0.838 13.168 0.4072 -0.6641 -0.1970 29844TIP3 H160431 10.281 0.881 13.241 0.4473 -1.9086 0.5953 29844TIP3 H260432 10.401 0.893 13.150 -0.9447 1.0433 -1.0109 29845TIP3 OH260433 2.395 0.964 3.623 -0.6273 0.0918 -0.3922 29845TIP3 H160434 2.375 0.911 3.545 -0.4956 -0.4384 -0.0702 29845TIP3 H260435 2.452 0.909 3.676 -0.9590 0.3275 0.2265 29846TIP3 OH260436 2.567 0.817 4.840 0.3374 0.4324 -0.2352 29846TIP3 H160437 2.551 0.820 4.746 -2.2814 2.7230 0.1539 29846TIP3 H260438 2.492 0.767 4.875 0.7704 0.4215 0.7110 29847TIP3 OH260439 11.950 6.337 14.961 -0.1083 0.1745 0.5788 29847TIP3 H160440 11.871 6.391 14.973 -0.7065 -0.2297 -1.1733 29847TIP3 H260441 11.993 6.376 14.885 1.0662 0.0020 1.1436 29848TIP3 OH260442 6.247 7.352 2.500 0.2032 -0.0303 -0.1206 29848TIP3 H160443 6.273 7.442 2.518 -0.8629 -0.4460 5.0374 29848TIP3 H260444 6.171 7.337 2.558 0.1456 -4.1407 -0.9523 29849TIP3 OH260445 1.546 1.211 6.088 -0.1299 -0.3089 -0.1976 29849TIP3 H160446 1.587 1.155 6.153 -0.4465 -0.4491 -0.1180 29849TIP3 H260447 1.474 1.253 6.134 0.1311 0.2014 -0.2423 29850TIP3 OH260448 11.691 0.387 13.516 0.3070 0.3973 -0.1905 29850TIP3 H160449 11.625 0.394 13.585 0.2394 0.9178 -0.2991 29850TIP3 H260450 11.642 0.402 13.435 0.5448 0.7235 -0.2761 29851TIP3 OH260451 4.733 3.890 12.041 -0.4719 0.7381 0.2243 29851TIP3 H160452 4.792 3.823 12.077 -1.5517 0.0641 0.8057 29851TIP3 H260453 4.750 3.889 11.947 -2.3091 -2.3209 -0.2093 29852TIP3 OH260454 10.697 11.407 5.766 -0.4118 -0.5403 0.2278 29852TIP3 H160455 10.753 11.432 5.692 -0.5248 -1.5949 -0.2309 29852TIP3 H260456 10.613 11.448 5.747 0.2041 1.1386 0.9698 29853TIP3 OH260457 8.046 10.182 9.532 -0.5368 0.4698 0.7603 29853TIP3 H160458 8.113 10.145 9.590 -0.8539 1.2233 1.6320 29853TIP3 H260459 7.984 10.225 9.591 -1.1221 0.8558 -0.1122 29854TIP3 OH260460 9.697 4.289 3.303 0.1134 -0.1089 0.2814 29854TIP3 H160461 9.653 4.205 3.287 2.5069 -1.2918 -0.5159 29854TIP3 H260462 9.775 4.266 3.353 0.9952 1.5864 -0.2442 29855TIP3 OH260463 0.521 6.653 4.739 -0.4276 -0.0145 -0.2122 29855TIP3 H160464 0.583 6.643 4.811 -1.9372 0.3732 1.1890 29855TIP3 H260465 0.436 6.632 4.777 -1.5184 1.9895 -1.3929 29856TIP3 OH260466 10.656 5.845 0.164 0.0832 0.0689 -0.1045 29856TIP3 H160467 10.681 5.895 0.086 -1.7578 0.5466 -0.4367 29856TIP3 H260468 10.639 5.757 0.131 -1.6868 0.5159 -0.4636 29857TIP3 OH260469 6.048 3.000 11.910 0.1584 0.1187 -0.6516 29857TIP3 H160470 6.090 2.931 11.858 -1.3284 -0.1420 -1.5918 29857TIP3 H260471 5.956 2.971 11.917 0.1071 0.6174 1.3616 29858TIP3 OH260472 1.672 0.031 13.160 0.3729 0.5588 -0.2037 29858TIP3 H160473 1.646 0.042 13.069 0.2438 -0.4510 -0.2941 29858TIP3 H260474 1.768 0.034 13.158 0.4176 -0.6211 -0.5430 29859TIP3 OH260475 4.093 9.150 4.614 0.1096 0.0720 0.2106 29859TIP3 H160476 4.015 9.206 4.614 0.2286 0.2391 -0.1402 29859TIP3 H260477 4.133 9.165 4.529 0.1646 -0.5155 0.1275 29860TIP3 OH260478 1.196 10.799 1.329 -0.1180 -0.3870 0.6872 29860TIP3 H160479 1.201 10.859 1.255 -1.8017 0.1219 0.9245 29860TIP3 H260480 1.273 10.818 1.383 -0.8220 1.8996 0.9796 29861TIP3 OH260481 9.757 9.780 2.489 0.1686 0.0376 0.0985 29861TIP3 H160482 9.671 9.751 2.518 0.2598 -2.3522 -1.7092 29861TIP3 H260483 9.794 9.825 2.565 -1.5578 -1.3702 1.8874 29862TIP3 OH260484 8.335 4.260 3.852 0.6462 0.0808 0.3732 29862TIP3 H160485 8.366 4.271 3.762 0.8675 1.6426 0.6054 29862TIP3 H260486 8.261 4.320 3.860 -1.5592 -2.4467 0.3085 29863TIP3 OH260487 0.267 10.819 14.934 -0.3027 0.1568 0.0437 29863TIP3 H160488 0.239 10.767 14.859 0.9380 -2.0298 0.9795 29863TIP3 H260489 0.197 10.807 14.999 -0.5715 0.6401 -0.1547 29864TIP3 OH260490 3.946 4.458 2.052 0.1802 0.1185 0.4828 29864TIP3 H160491 3.871 4.445 1.994 0.2706 2.0039 -0.1242 29864TIP3 H260492 3.954 4.553 2.061 2.0077 -0.0514 1.1781 29865TIP3 OH260493 1.254 9.967 12.956 0.1121 -0.2537 0.3886 29865TIP3 H160494 1.245 10.061 12.974 -1.2047 -0.1867 -0.4775 29865TIP3 H260495 1.281 9.929 13.040 -0.0534 0.8010 0.9361 29866TIP3 OH260496 4.825 11.738 1.570 0.2905 -0.3010 -0.3172 29866TIP3 H160497 4.747 11.744 1.515 -0.1930 -2.1253 0.1228 29866TIP3 H260498 4.890 11.794 1.525 -0.3072 -1.1576 -2.3595 29867TIP3 OH260499 8.227 4.983 2.049 0.7084 -0.2827 0.2515 29867TIP3 H160500 8.254 5.062 2.002 1.6671 -1.3549 -1.0889 29867TIP3 H260501 8.134 4.997 2.068 0.3014 0.3014 -1.8546 29868TIP3 OH260502 7.988 3.899 13.990 -0.1743 -0.2628 0.1166 29868TIP3 H160503 7.933 3.941 13.924 1.2347 -0.1784 -1.0502 29868TIP3 H260504 8.062 3.863 13.941 1.8848 1.3720 1.7964 29869TIP3 OH260505 11.188 0.009 13.617 -0.0205 0.1109 0.3725 29869TIP3 H160506 11.205 0.098 13.647 0.9671 -0.0623 0.3702 29869TIP3 H260507 11.244 12.078 13.672 -0.3811 -0.4728 0.1601 29870TIP3 OH260508 9.516 0.162 5.019 -0.5559 -0.4539 0.1078 29870TIP3 H160509 9.525 0.134 4.928 -1.1501 -1.0053 0.2077 29870TIP3 H260510 9.482 0.252 5.013 2.6413 0.8762 -0.2317 29871TIP3 OH260511 1.443 5.480 10.911 0.8256 -0.2976 -0.1595 29871TIP3 H160512 1.437 5.576 10.907 1.1174 -0.3002 -0.7487 29871TIP3 H260513 1.512 5.463 10.974 0.4753 -0.1278 0.2728 29872TIP3 OH260514 2.749 5.841 0.310 -0.4009 -0.0274 0.3945 29872TIP3 H160515 2.834 5.823 0.271 0.2739 0.0121 1.7972 29872TIP3 H260516 2.690 5.776 0.271 0.3792 -0.4122 -0.1575 29873TIP3 OH260517 5.437 11.658 12.498 -0.0273 0.5663 -0.2894 29873TIP3 H160518 5.448 11.572 12.458 0.0645 0.4490 -0.0103 29873TIP3 H260519 5.526 11.686 12.520 0.1233 1.4459 -1.8619 29874TIP3 OH260520 6.586 2.997 11.729 -0.4185 -0.3565 -0.2770 29874TIP3 H160521 6.630 2.920 11.693 -0.8241 -0.7086 -0.0331 29874TIP3 H260522 6.577 3.056 11.654 -0.4602 -0.7134 -0.5578 29875TIP3 OH260523 1.330 11.617 3.420 0.0265 -0.0918 -0.0195 29875TIP3 H160524 1.381 11.670 3.359 -0.5837 -0.7815 -1.1451 29875TIP3 H260525 1.390 11.549 3.449 0.7209 0.9927 1.1974 29876TIP3 OH260526 2.718 11.283 14.509 0.0148 0.6984 0.1187 29876TIP3 H160527 2.661 11.325 14.445 -0.1346 2.2493 1.1990 29876TIP3 H260528 2.806 11.291 14.472 -0.3956 -1.8143 -1.6171 29877TIP3 OH260529 0.919 2.839 12.175 -0.2922 0.0510 0.2058 29877TIP3 H160530 0.825 2.827 12.158 0.0124 -0.6917 -1.1028 29877TIP3 H260531 0.944 2.760 12.224 -0.0661 -0.4847 -0.7480 29878TIP3 OH260532 11.411 0.700 5.616 0.6552 0.4134 -0.1248 29878TIP3 H160533 11.411 0.606 5.633 0.1696 0.1360 -1.5187 29878TIP3 H260534 11.334 0.715 5.561 -0.9785 2.1132 2.4177 29879TIP3 OH260535 0.910 4.793 1.973 -0.1053 0.1966 -0.2232 29879TIP3 H160536 0.963 4.823 2.048 -0.2134 -1.4577 0.5536 29879TIP3 H260537 0.846 4.734 2.012 -0.7876 0.0599 -1.5235 29880TIP3 OH260538 0.640 11.737 4.551 -0.3275 -0.1719 0.4432 29880TIP3 H160539 0.682 11.652 4.539 -0.2022 -0.2141 1.1473 29880TIP3 H260540 0.576 11.743 4.480 2.0038 0.6134 -1.8099 29881TIP3 OH260541 1.936 3.507 14.390 -0.8494 -0.1475 -0.3327 29881TIP3 H160542 1.863 3.454 14.423 -0.2645 -0.7161 0.0978 29881TIP3 H260543 1.985 3.532 14.469 -0.3601 -0.1120 -0.6404 29882TIP3 OH260544 6.464 7.891 14.402 0.0322 0.4379 0.6380 29882TIP3 H160545 6.530 7.838 14.358 -0.1292 1.2279 -0.6297 29882TIP3 H260546 6.419 7.830 14.461 0.4542 -0.6107 -0.0930 29883TIP3 OH260547 8.853 8.109 11.518 -0.7585 0.5252 -0.1707 29883TIP3 H160548 8.909 8.186 11.504 0.7404 -0.1077 1.7935 29883TIP3 H260549 8.890 8.041 11.463 0.2059 0.2295 0.8057 29884TIP3 OH260550 2.150 1.594 4.012 -0.1112 -0.3013 -0.1883 29884TIP3 H160551 2.090 1.551 3.950 2.0815 -0.3514 -2.4181 29884TIP3 H260552 2.142 1.542 4.092 -1.0354 -1.9742 -1.2941 29885TIP3 OH260553 0.500 11.069 9.690 0.4914 0.2663 -0.1377 29885TIP3 H160554 0.485 10.975 9.681 -1.2370 0.4679 0.2300 29885TIP3 H260555 0.465 11.107 9.610 1.1032 0.6132 -0.2459 29886TIP3 OH260556 6.661 3.819 9.954 -0.1244 0.0732 -0.0105 29886TIP3 H160557 6.613 3.744 9.920 0.1639 -0.0382 -0.1782 29886TIP3 H260558 6.597 3.868 10.005 0.3075 -1.7957 2.5255 29887TIP3 OH260559 9.661 1.131 2.726 0.2345 -0.1678 0.4653 29887TIP3 H160560 9.607 1.187 2.782 3.0429 2.4496 0.8138 29887TIP3 H260561 9.651 1.043 2.763 -1.4353 0.7174 2.2890 29888TIP3 OH260562 0.969 11.610 2.914 0.5924 -0.6162 -0.5067 29888TIP3 H160563 0.950 11.661 2.993 3.0553 1.3504 -1.0346 29888TIP3 H260564 0.883 11.592 2.876 -0.6271 -0.9896 2.1723 29889TIP3 OH260565 5.993 3.982 3.740 0.7761 -0.3543 -0.0231 29889TIP3 H160566 5.954 3.984 3.827 1.8237 -0.6559 0.4815 29889TIP3 H260567 5.929 4.023 3.683 -0.1520 -0.6352 0.8024 29890TIP3 OH260568 4.919 4.686 2.132 -0.2406 -0.2627 0.6148 29890TIP3 H160569 4.839 4.646 2.165 0.0847 0.0067 1.7923 29890TIP3 H260570 4.918 4.774 2.169 0.1560 0.0540 -0.1101 29891TIP3 OH260571 2.280 7.064 11.509 -0.2597 -0.0376 -0.6059 29891TIP3 H160572 2.374 7.052 11.521 -0.5446 -0.0560 2.4225 29891TIP3 H260573 2.242 6.981 11.539 -1.3013 0.6610 0.0671 29892TIP3 OH260574 2.537 9.291 10.950 0.4805 -0.2949 0.1883 29892TIP3 H160575 2.618 9.338 10.930 -0.7652 1.9283 0.0663 29892TIP3 H260576 2.506 9.329 11.032 0.6178 -2.6558 1.4410 29893TIP3 OH260577 1.631 11.084 1.181 0.4841 0.1102 0.4138 29893TIP3 H160578 1.676 11.054 1.102 -0.0304 0.3643 0.0219 29893TIP3 H260579 1.555 11.132 1.149 -0.6048 -1.1164 1.0667 29894TIP3 OH260580 4.871 12.114 14.596 0.3075 -0.0237 -0.8697 29894TIP3 H160581 4.784 12.103 14.558 -0.2320 0.4932 0.1750 29894TIP3 H260582 4.871 12.056 14.673 0.8905 -0.0193 -0.8588 29895TIP3 OH260583 1.093 10.689 10.735 0.2978 -0.4954 -0.1978 29895TIP3 H160584 1.029 10.635 10.690 -0.2036 0.1840 -0.3176 29895TIP3 H260585 1.042 10.745 10.793 0.9210 -1.2024 1.0820 29896TIP3 OH260586 8.307 6.231 4.080 0.5652 -0.4100 0.3800 29896TIP3 H160587 8.325 6.175 4.005 0.2649 1.5362 -1.2227 29896TIP3 H260588 8.214 6.218 4.098 0.8995 -1.7924 1.2469 29897TIP3 OH260589 9.201 8.958 10.120 -0.6961 -0.3797 -0.0669 29897TIP3 H160590 9.116 8.931 10.153 -1.0180 -2.1183 -2.1020 29897TIP3 H260591 9.252 8.877 10.117 0.1359 0.1651 -1.3226 29898TIP3 OH260592 3.991 3.339 1.912 -0.1036 -0.0364 -0.7161 29898TIP3 H160593 3.994 3.256 1.864 -1.3235 -0.0661 -0.7850 29898TIP3 H260594 3.909 3.380 1.883 -0.6541 0.1497 0.9923 29899TIP3 OH260595 10.107 2.225 2.173 0.6030 -0.3195 -0.3661 29899TIP3 H160596 10.041 2.273 2.123 0.0974 0.5740 1.1170 29899TIP3 H260597 10.092 2.133 2.149 -1.5993 -0.2116 0.3919 29900TIP3 OH260598 5.225 8.953 12.194 -0.4613 0.0403 -0.3172 29900TIP3 H160599 5.259 9.005 12.267 0.3100 0.3941 -0.9214 29900TIP3 H260600 5.250 8.863 12.216 0.4998 0.2417 -0.5394 29901TIP3 OH260601 3.292 9.904 1.931 0.6057 -0.2669 0.3199 29901TIP3 H160602 3.216 9.954 1.962 -0.5314 -1.6695 -0.0479 29901TIP3 H260603 3.324 9.858 2.009 -0.0613 -1.0602 0.1408 29902TIP3 OH260604 3.794 4.040 0.405 -0.3448 -0.0294 -0.2726 29902TIP3 H160605 3.774 3.947 0.390 -0.2465 0.2085 -2.1873 29902TIP3 H260606 3.867 4.039 0.466 2.2164 -1.4505 -3.0932 29903TIP3 OH260607 4.761 1.384 3.363 -0.3694 0.0402 0.7001 29903TIP3 H160608 4.816 1.369 3.286 -2.1868 1.4442 -0.9809 29903TIP3 H260609 4.760 1.479 3.374 -0.2580 -0.1337 2.4054 29904TIP3 OH260610 0.342 11.763 4.914 -0.0887 -0.0720 0.1785 29904TIP3 H160611 0.249 11.772 4.934 -0.3772 -0.0238 -1.1024 29904TIP3 H260612 0.383 11.745 4.998 -0.9978 1.8530 1.0816 29905TIP3 OH260613 0.750 10.959 0.899 -0.4374 0.0438 -0.5262 29905TIP3 H160614 0.798 10.879 0.881 -0.1773 0.7033 -3.1487 29905TIP3 H260615 0.813 11.015 0.944 0.8428 0.3392 -2.5745 29906TIP3 OH260616 9.948 3.373 11.706 -0.1642 -0.5463 0.3550 29906TIP3 H160617 10.015 3.325 11.658 0.2354 -0.4145 0.7790 29906TIP3 H260618 9.923 3.314 11.777 0.9805 0.2129 1.4289 29907TIP3 OH260619 12.058 5.623 1.921 0.6590 -0.1406 -0.0879 29907TIP3 H160620 12.057 5.703 1.868 0.0536 0.4632 0.8129 29907TIP3 H260621 12.027 5.650 2.007 1.0160 -1.2343 0.4102 29908TIP3 OH260622 0.092 10.244 2.432 0.6429 0.5188 0.6287 29908TIP3 H160623 0.178 10.212 2.404 0.7492 -0.3404 1.8882 29908TIP3 H260624 0.078 10.204 2.517 -1.6057 -0.4244 -0.1373 29909TIP3 OH260625 3.063 6.560 11.309 -0.1711 0.0859 0.1213 29909TIP3 H160626 3.028 6.593 11.392 -0.4721 -0.8967 0.3987 29909TIP3 H260627 3.121 6.630 11.278 -2.0833 1.6322 -0.1753 29910TIP3 OH260628 8.845 7.900 10.247 0.1865 -0.5341 -0.4005 29910TIP3 H160629 8.925 7.848 10.259 -0.8456 -2.5002 -1.5505 29910TIP3 H260630 8.855 7.938 10.159 1.5477 2.5187 0.9105 29911TIP3 OH260631 0.427 9.720 10.784 0.2419 0.8003 -0.0613 29911TIP3 H160632 0.437 9.631 10.752 1.4505 1.1151 -0.6118 29911TIP3 H260633 0.351 9.716 10.842 0.7340 -0.7395 0.5288 29912TIP3 OH260634 9.347 1.809 0.753 0.1667 0.1739 -0.4603 29912TIP3 H160635 9.305 1.846 0.675 0.8816 2.4265 0.1254 29912TIP3 H260636 9.313 1.862 0.825 1.1711 -0.4222 0.4799 29913TIP3 OH260637 11.127 5.830 1.129 0.1226 -0.0384 0.2094 29913TIP3 H160638 11.038 5.794 1.131 1.5064 -3.9910 -0.3432 29913TIP3 H260639 11.137 5.865 1.041 0.0081 -2.6028 -0.9326 29914TIP3 OH260640 10.901 0.938 3.819 -0.1632 0.1559 0.0063 29914TIP3 H160641 10.826 0.963 3.873 -0.5604 -1.5218 0.2936 29914TIP3 H260642 10.908 0.843 3.831 0.7281 -0.0200 -1.6442 29915TIP3 OH260643 6.683 2.802 10.802 -0.1840 0.1070 0.0448 29915TIP3 H160644 6.594 2.830 10.824 0.4743 1.9837 0.5391 29915TIP3 H260645 6.696 2.723 10.854 -1.4465 -0.0265 0.2082 29916TIP3 OH260646 7.092 2.718 0.077 0.0552 0.1957 -0.3850 29916TIP3 H160647 7.008 2.678 0.055 -2.5224 2.8262 3.3522 29916TIP3 H260648 7.124 2.667 0.152 1.7492 -0.5679 -1.5577 29917TIP3 OH260649 11.805 2.743 2.749 -0.5649 -0.0774 0.0095 29917TIP3 H160650 11.900 2.744 2.763 -0.6732 -1.6193 1.0921 29917TIP3 H260651 11.791 2.804 2.676 0.9314 2.3580 1.5976 29918TIP3 OH260652 2.606 4.307 0.192 -0.0783 0.5346 0.2553 29918TIP3 H160653 2.626 4.371 0.124 -0.9162 -0.4129 -0.9209 29918TIP3 H260654 2.511 4.314 0.204 0.0425 0.6269 1.2848 29919TIP3 OH260655 4.957 11.453 0.137 0.5538 -0.8917 0.0262 29919TIP3 H160656 4.898 11.489 0.203 0.2705 -1.4836 0.1078 29919TIP3 H260657 4.932 11.361 0.131 1.9895 -1.3533 0.6396 29920TIP3 OH260658 4.888 9.273 14.416 -0.4704 0.4805 0.0260 29920TIP3 H160659 4.914 9.234 14.500 -0.2457 0.3127 -0.1216 29920TIP3 H260660 4.804 9.315 14.435 -0.3784 0.5201 0.3571 29921TIP3 OH260661 10.734 7.172 12.308 -0.3596 -0.4615 0.1018 29921TIP3 H160662 10.822 7.135 12.299 -0.8627 -2.0174 1.1323 29921TIP3 H260663 10.703 7.181 12.218 1.0702 0.7188 -0.3035 29922TIP3 OH260664 4.600 10.098 13.239 0.4525 -0.0271 -0.3327 29922TIP3 H160665 4.641 10.124 13.157 0.2060 0.5873 -0.2715 29922TIP3 H260666 4.515 10.142 13.238 -0.0690 -1.0253 -0.3113 29923TIP3 OH260667 3.177 9.466 4.071 -0.0819 -0.0996 -0.4184 29923TIP3 H160668 3.146 9.407 4.140 -0.7343 0.6406 -0.0520 29923TIP3 H260669 3.270 9.478 4.089 -0.3422 0.4616 0.6407 29924TIP3 OH260670 3.713 4.124 11.282 0.1585 0.1487 0.1037 29924TIP3 H160671 3.681 4.163 11.363 0.2319 -0.2844 0.3454 29924TIP3 H260672 3.639 4.075 11.248 0.5639 -0.8873 0.6848 29925TIP3 OH260673 8.751 3.441 1.793 0.7261 0.0385 0.4789 29925TIP3 H160674 8.841 3.458 1.763 0.8635 -0.3051 0.6936 29925TIP3 H260675 8.697 3.463 1.717 1.0022 0.0812 0.2897 29926TIP3 OH260676 5.004 0.141 12.057 0.6390 -0.4377 -0.2356 29926TIP3 H160677 4.943 0.130 12.129 -0.8263 1.2818 -1.1239 29926TIP3 H260678 4.989 0.066 12.000 0.0216 -0.5290 0.0379 29927TIP3 OH260679 9.716 2.917 14.746 0.0572 -0.1559 -0.5580 29927TIP3 H160680 9.763 3.000 14.732 -1.5058 0.5612 -1.8268 29927TIP3 H260681 9.736 2.865 14.668 1.2731 -1.1303 0.3709 29928TIP3 OH260682 10.510 2.152 9.605 -0.1245 0.6546 -0.0075 29928TIP3 H160683 10.466 2.177 9.524 0.5902 1.0230 -0.2964 29928TIP3 H260684 10.497 2.227 9.664 -1.5059 -0.0205 0.5965 29929TIP3 OH260685 2.638 6.353 5.218 -0.5748 0.3736 -0.0684 29929TIP3 H160686 2.548 6.318 5.220 -1.4648 2.4382 -0.9404 29929TIP3 H260687 2.682 6.309 5.291 -2.1506 -1.0491 0.0912 29930TIP3 OH260688 11.945 1.257 14.794 -0.4579 -0.1421 -0.3749 29930TIP3 H160689 11.870 1.274 14.738 -1.0010 1.8711 0.8556 29930TIP3 H260690 12.018 1.302 14.751 -0.8274 1.2150 0.3528 29931TIP3 OH260691 8.297 10.479 3.839 -0.2143 0.5872 0.3209 29931TIP3 H160692 8.329 10.493 3.928 -1.2382 0.4544 0.7267 29931TIP3 H260693 8.225 10.417 3.849 0.1210 0.0210 -0.6948 29932TIP3 OH260694 1.389 3.675 10.969 0.2096 -0.6139 0.2797 29932TIP3 H160695 1.444 3.597 10.959 0.4522 -0.3894 -0.1554 29932TIP3 H260696 1.444 3.747 10.937 -0.6852 -0.5128 -1.1212 29933TIP3 OH260697 2.624 2.063 0.657 0.1410 0.4845 -0.1286 29933TIP3 H160698 2.618 2.128 0.727 2.2098 -0.2749 0.8254 29933TIP3 H260699 2.533 2.044 0.635 -0.5794 1.1034 2.0223 29934TIP3 OH260700 2.948 12.025 15.436 0.2905 -0.3480 -0.8101 29934TIP3 H160701 2.989 11.946 0.010 0.0833 0.3926 1.2524 29934TIP3 H260702 2.856 12.018 0.001 0.8031 1.8771 2.1800 29935TIP3 OH260703 9.064 8.869 2.671 0.0690 0.6452 -0.2437 29935TIP3 H160704 9.039 8.784 2.707 -4.0397 2.0934 0.7738 29935TIP3 H260705 9.108 8.913 2.744 -1.5654 0.8584 0.6567 29936TIP3 OH260706 8.133 6.954 12.327 1.0260 0.3575 -0.2207 29936TIP3 H160707 8.081 7.009 12.386 1.7828 0.2751 0.5512 29936TIP3 H260708 8.111 6.864 12.353 1.7944 0.3212 0.3559 29937TIP3 OH260709 8.089 11.053 13.139 0.3986 0.2614 0.2749 29937TIP3 H160710 8.041 11.078 13.218 0.6156 -0.8419 0.7789 29937TIP3 H260711 8.022 11.019 13.081 0.3705 0.1184 0.3905 29938TIP3 OH260712 0.153 6.749 10.937 0.6223 0.4613 -0.5597 29938TIP3 H160713 0.239 6.763 10.897 -0.0613 0.2007 -2.2272 29938TIP3 H260714 0.095 6.808 10.889 -0.1612 0.5376 0.4527 29939TIP3 OH260715 6.979 3.677 1.658 0.5136 -0.1510 -0.3556 29939TIP3 H160716 6.971 3.678 1.754 -0.1369 0.0402 -0.4071 29939TIP3 H260717 6.949 3.764 1.631 2.1380 0.3608 -0.6350 29940TIP3 OH260718 2.338 9.369 0.809 -0.2628 -0.1640 -0.0610 29940TIP3 H160719 2.422 9.401 0.779 -0.4807 -0.3010 -0.8411 29940TIP3 H260720 2.347 9.363 0.904 0.8657 -0.9104 -0.1923 29941TIP3 OH260721 5.028 6.722 4.807 -0.6147 0.1081 0.0203 29941TIP3 H160722 5.037 6.647 4.866 -1.3418 -0.4614 -0.5626 29941TIP3 H260723 5.105 6.718 4.751 -1.1348 -0.8131 -0.6603 29942TIP3 OH260724 10.573 5.681 2.618 -0.6459 -0.2128 0.6143 29942TIP3 H160725 10.625 5.679 2.538 1.7902 1.8097 1.9876 29942TIP3 H260726 10.607 5.608 2.671 -1.4705 -0.8513 0.2817 29943TIP3 OH260727 9.121 2.282 1.832 -0.4204 -0.7178 -0.0601 29943TIP3 H160728 9.183 2.355 1.839 -0.7320 -0.0335 -3.2362 29943TIP3 H260729 9.075 2.283 1.916 0.9747 1.4258 0.7865 29944TIP3 OH260730 2.793 11.641 14.074 -0.1663 0.6863 -0.5437 29944TIP3 H160731 2.789 11.669 14.166 2.0655 0.7068 -0.3818 29944TIP3 H260732 2.798 11.722 14.024 0.6196 0.6770 -0.5009 29945TIP3 OH260733 1.177 9.615 3.222 -0.0984 -0.1122 -0.4334 29945TIP3 H160734 1.262 9.573 3.235 0.4460 0.8349 -0.8067 29945TIP3 H260735 1.127 9.592 3.300 0.7970 0.0175 0.2003 29946TIP3 OH260736 9.280 4.580 14.058 -0.1482 0.1426 -0.5632 29946TIP3 H160737 9.188 4.558 14.078 -0.3352 0.4374 -1.0834 29946TIP3 H260738 9.279 4.674 14.040 -0.0425 -0.1485 -2.2095 29947TIP3 OH260739 7.861 12.113 4.918 0.4042 -0.3400 0.2502 29947TIP3 H160740 7.833 0.003 4.827 1.0173 -0.4228 0.0445 29947TIP3 H260741 7.886 0.077 4.948 0.0973 -0.2943 0.3793 29948TIP3 OH260742 3.964 9.330 6.261 -0.2568 0.3665 0.2787 29948TIP3 H160743 3.892 9.293 6.311 0.9738 -0.7039 1.3537 29948TIP3 H260744 4.027 9.357 6.328 -0.4270 3.0306 -0.5369 29949TIP3 OH260745 0.846 12.017 12.216 0.5822 -0.5704 -0.1002 29949TIP3 H160746 0.785 12.060 12.157 -0.9343 -1.3568 0.8275 29949TIP3 H260747 0.790 11.969 12.277 2.1428 -2.7782 -0.2909 29950TIP3 OH260748 4.438 3.148 13.951 0.3928 -0.0906 -0.1078 29950TIP3 H160749 4.464 3.056 13.946 0.6969 -0.0837 0.9644 29950TIP3 H260750 4.470 3.187 13.869 -0.5344 -1.1107 -0.9791 29951TIP3 OH260751 6.780 9.087 2.033 -0.6333 0.7482 -0.1803 29951TIP3 H160752 6.727 9.071 2.111 -0.7685 0.9624 -0.2277 29951TIP3 H260753 6.724 9.140 1.976 -0.5862 0.4748 -0.4808 29952TIP3 OH260754 7.144 0.342 0.440 0.1578 0.2692 -0.0360 29952TIP3 H160755 7.171 0.373 0.353 0.6554 1.2655 0.4579 29952TIP3 H260756 7.222 0.352 0.495 0.3843 -1.9960 0.1598 29953TIP3 OH260757 6.927 3.729 13.599 -0.1846 0.1189 0.2325 29953TIP3 H160758 6.866 3.656 13.616 0.7051 -1.0598 -1.3547 29953TIP3 H260759 6.870 3.804 13.581 -1.1773 -0.7298 -0.3151 29954TIP3 OH260760 11.561 0.516 14.807 -0.6711 -0.2506 0.1577 29954TIP3 H160761 11.536 0.608 14.808 -1.3808 -0.4302 1.9403 29954TIP3 H260762 11.646 0.515 14.763 -0.2248 1.3565 0.9196 29955TIP3 OH260763 5.609 3.317 2.408 -0.5881 -0.2680 -1.0968 29955TIP3 H160764 5.630 3.404 2.374 -0.4689 -0.4026 -1.3672 29955TIP3 H260765 5.638 3.257 2.340 -0.0560 -0.5570 -0.6291 29956TIP3 OH260766 11.862 3.226 14.543 0.5832 -0.0608 -0.2228 29956TIP3 H160767 11.879 3.291 14.611 0.1176 -0.5923 0.4209 29956TIP3 H260768 11.948 3.209 14.504 0.9985 -0.3244 0.7677 29957TIP3 OH260769 10.430 2.854 14.131 0.1369 -0.2331 -0.7217 29957TIP3 H160770 10.514 2.897 14.145 0.2809 -0.4622 -0.8680 29957TIP3 H260771 10.377 2.920 14.086 0.0561 0.0975 -0.1485 29958TIP3 OH260772 4.233 9.272 14.967 -0.4795 0.2907 -0.1187 29958TIP3 H160773 4.326 9.280 14.988 0.3451 0.0085 -3.0889 29958TIP3 H260774 4.206 9.361 14.943 -0.7979 0.2695 0.1646 29959TIP3 OH260775 10.865 7.186 2.076 0.1284 -0.1032 -0.0807 29959TIP3 H160776 10.814 7.105 2.082 0.7614 -0.4180 1.4392 29959TIP3 H260777 10.799 7.254 2.058 -0.8720 -0.5038 1.7885 29960TIP3 OH260778 7.766 9.688 1.669 0.1764 0.0719 -0.1260 29960TIP3 H160779 7.739 9.758 1.729 1.3874 0.0864 0.4403 29960TIP3 H260780 7.718 9.706 1.588 -0.5088 0.8087 0.4226 29961TIP3 OH260781 11.746 1.995 10.348 -0.4681 -0.1509 0.2731 29961TIP3 H160782 11.741 2.079 10.394 -1.9986 0.6241 -1.1901 29961TIP3 H260783 11.655 1.975 10.325 0.0844 -1.2313 -1.1081 29962TIP3 OH260784 4.149 1.128 2.131 -0.5799 -0.1913 0.0365 29962TIP3 H160785 4.234 1.138 2.174 -1.0049 1.9851 0.5431 29962TIP3 H260786 4.142 1.206 2.075 -2.1569 -0.4058 -0.1048 29963TIP3 OH260787 8.870 0.900 1.914 0.2978 -0.2376 -0.3170 29963TIP3 H160788 8.957 0.939 1.921 -0.8288 2.4146 0.0922 29963TIP3 H260789 8.849 0.907 1.821 0.6804 -1.3000 -0.4913 29964TIP3 OH260790 1.261 2.543 0.376 -0.5135 -0.2483 0.5628 29964TIP3 H160791 1.238 2.458 0.414 -0.0804 -0.2882 0.7403 29964TIP3 H260792 1.275 2.524 0.283 -1.6469 -0.1374 0.3515 29965TIP3 OH260793 4.691 0.236 3.750 0.3844 -0.3789 -0.5650 29965TIP3 H160794 4.733 0.304 3.696 1.3008 -1.2511 -0.9863 29965TIP3 H260795 4.598 0.256 3.746 0.6718 1.0990 -0.3352 29966TIP3 OH260796 1.859 0.064 12.175 -0.3843 0.9924 0.0870 29966TIP3 H160797 1.830 0.017 12.253 1.9218 -0.6987 0.0293 29966TIP3 H260798 1.954 0.069 12.185 -0.2555 2.6974 -1.5883 29967TIP3 OH260799 11.721 10.005 11.939 0.1633 -0.2207 0.2097 29967TIP3 H160800 11.749 10.046 12.021 -0.9248 0.8577 0.0679 29967TIP3 H260801 11.798 10.008 11.883 0.3568 0.8520 0.5128 29968TIP3 OH260802 11.789 1.988 14.556 0.2305 0.6617 0.1615 29968TIP3 H160803 11.739 2.065 14.530 0.7342 0.5912 -1.0586 29968TIP3 H260804 11.738 1.914 14.523 2.2222 0.6232 -3.3704 29969TIP3 OH260805 4.893 7.455 12.155 0.3049 -0.1047 0.0663 29969TIP3 H160806 4.935 7.433 12.238 2.3168 0.2716 -0.7911 29969TIP3 H260807 4.899 7.375 12.102 0.9501 0.2623 -0.4382 29970TIP3 OH260808 8.675 8.350 11.004 -0.1079 -0.6261 -0.1291 29970TIP3 H160809 8.625 8.432 11.006 -1.2630 -1.3041 -0.6032 29970TIP3 H260810 8.765 8.377 11.025 -0.6474 0.6189 0.7464 29971TIP3 OH260811 3.971 11.956 15.063 0.5276 0.3707 -0.1211 29971TIP3 H160812 3.971 12.032 15.121 -0.6885 0.1339 0.2261 29971TIP3 H260813 3.879 11.928 15.061 0.4743 0.5494 -2.3860 29972TIP3 OH260814 4.168 5.071 1.212 -0.1310 -0.0520 0.7506 29972TIP3 H160815 4.091 5.015 1.223 -0.1206 -0.7503 -2.1768 29972TIP3 H260816 4.231 5.017 1.165 1.5339 1.0770 1.6025 29973TIP3 OH260817 4.499 9.791 12.899 0.2080 0.3644 -0.2690 29973TIP3 H160818 4.561 9.863 12.899 -0.7410 1.2077 -0.4504 29973TIP3 H260819 4.453 9.798 12.983 -0.2125 0.2665 -0.4856 29974TIP3 OH260820 0.189 6.298 12.986 0.2286 -0.1683 -0.0914 29974TIP3 H160821 0.270 6.292 13.036 0.0959 0.4238 0.1903 29974TIP3 H260822 0.121 6.316 13.051 0.1272 1.1027 -0.5198 29975TIP3 OH260823 6.418 5.879 4.652 0.0285 -0.1120 -0.2910 29975TIP3 H160824 6.385 5.956 4.698 2.6829 1.3317 -0.5855 29975TIP3 H260825 6.488 5.913 4.596 -0.9333 -2.2722 -3.0182 29976TIP3 OH260826 0.694 11.096 13.059 0.1510 -0.3948 -0.0131 29976TIP3 H160827 0.698 11.163 12.990 0.9008 -0.9093 -0.4767 29976TIP3 H260828 0.639 11.136 13.127 2.0155 1.4487 0.5278 29977TIP3 OH260829 6.182 11.627 13.616 -0.2221 0.2573 0.0982 29977TIP3 H160830 6.205 11.536 13.595 -0.0828 -0.0655 1.5234 29977TIP3 H260831 6.167 11.626 13.711 -1.9592 1.3638 -0.1381 29978TIP3 OH260832 8.864 0.552 14.826 -0.6347 0.2087 0.4125 29978TIP3 H160833 8.869 0.615 14.754 0.0966 0.5928 0.7915 29978TIP3 H260834 8.919 0.479 14.797 -1.2142 -0.1159 0.1181 29979TIP3 OH260835 0.404 3.161 1.187 0.0723 -0.1108 -0.5440 29979TIP3 H160836 0.326 3.204 1.152 0.6526 -0.2934 -2.1242 29979TIP3 H260837 0.451 3.231 1.233 0.9066 1.0081 -2.9152 29980TIP3 OH260838 0.527 9.241 14.737 0.0702 -0.5249 -0.3839 29980TIP3 H160839 0.493 9.157 14.705 1.4179 -1.0412 -0.5263 29980TIP3 H260840 0.608 9.254 14.689 0.9508 -0.1725 1.1141 29981TIP3 OH260841 4.522 11.765 10.135 -0.0667 -0.6581 -0.4588 29981TIP3 H160842 4.600 11.728 10.177 -0.0277 0.0983 0.1569 29981TIP3 H260843 4.505 11.707 10.061 -0.8922 -2.8217 1.3249 29982TIP3 OH260844 0.262 8.386 0.612 0.1546 -0.6965 -0.3812 29982TIP3 H160845 0.172 8.389 0.580 -0.4984 -0.1580 1.3712 29982TIP3 H260846 0.255 8.343 0.698 1.6721 -1.2368 -0.5038 29983TIP3 OH260847 3.950 1.973 10.819 0.1627 0.0961 -0.1555 29983TIP3 H160848 3.925 1.892 10.864 -0.1147 0.8852 1.1336 29983TIP3 H260849 3.918 1.961 10.730 -0.6088 -0.8688 0.2347 29984TIP3 OH260850 5.596 1.883 9.153 -0.6318 0.0328 -0.6112 29984TIP3 H160851 5.624 1.820 9.087 -3.7958 0.0927 -2.2467 29984TIP3 H260852 5.602 1.968 9.109 0.2824 0.4921 0.3561 29985TIP3 OH260853 0.681 4.300 11.328 0.4258 0.0196 -0.1818 29985TIP3 H160854 0.707 4.224 11.277 -0.1500 -0.2795 -0.0283 29985TIP3 H260855 0.739 4.370 11.298 0.8369 -0.4319 -0.4473 29986TIP3 OH260856 4.170 6.322 0.228 0.0417 -0.1705 -0.0347 29986TIP3 H160857 4.264 6.322 0.246 0.3567 -2.8740 -1.2420 29986TIP3 H260858 4.129 6.321 0.314 1.0505 1.5010 0.5203 29987TIP3 OH260859 10.380 11.303 5.664 -0.5208 -0.4042 -0.2495 29987TIP3 H160860 10.407 11.378 5.717 -1.1989 -0.6524 0.4796 29987TIP3 H260861 10.415 11.227 5.710 -1.0803 -0.6200 -0.1754 29988TIP3 OH260862 3.842 10.553 9.486 0.2371 -0.4424 0.0767 29988TIP3 H160863 3.914 10.510 9.441 -0.3576 -1.7067 0.2828 29988TIP3 H260864 3.764 10.531 9.435 -0.0040 1.1153 -0.2887 29989TIP3 OH260865 1.590 9.455 0.001 -0.0911 0.2105 -0.0048 29989TIP3 H160866 1.509 9.406 0.018 -2.6048 4.4713 1.9813 29989TIP3 H260867 1.628 9.468 0.088 -0.3742 2.8818 -0.2056 29990TIP3 OH260868 7.839 11.910 1.929 -0.1158 -0.1935 0.0378 29990TIP3 H160869 7.917 11.914 1.984 -0.3877 0.0903 0.4084 29990TIP3 H260870 7.855 11.977 1.862 -0.4179 0.4676 0.6190 29991TIP3 OH260871 8.000 9.069 3.185 0.0172 -0.4107 0.7705 29991TIP3 H160872 7.941 9.060 3.260 -1.2578 -0.3365 -0.1824 29991TIP3 H260873 8.063 8.997 3.196 -1.5249 -1.8495 0.7264 29992TIP3 OH260874 11.350 8.960 2.185 0.9458 -0.2195 0.1329 29992TIP3 H160875 11.323 8.998 2.101 0.7852 0.2482 0.3961 29992TIP3 H260876 11.299 8.880 2.193 -1.0209 1.0634 1.0222 29993TIP3 OH260877 11.660 10.427 12.784 -0.1042 -0.3764 -0.5487 29993TIP3 H160878 11.593 10.496 12.781 -0.2893 -0.5224 0.0162 29993TIP3 H260879 11.685 10.423 12.876 -1.4546 -2.3267 -0.1985 29994TIP3 OH260880 0.219 3.998 1.602 0.1341 -0.1749 0.2961 29994TIP3 H160881 0.139 4.034 1.640 0.8485 1.7071 0.1079 29994TIP3 H260882 0.248 3.932 1.665 -1.5346 -0.8786 0.3677 29995TIP3 OH260883 11.262 2.833 15.014 0.0567 0.2276 -0.1724 29995TIP3 H160884 11.303 2.844 15.100 0.7286 -0.0777 -0.4431 29995TIP3 H260885 11.185 2.889 15.016 -0.9255 -1.0736 1.2550 29996TIP3 OH260886 7.263 10.890 2.016 -0.1822 -0.0567 0.1092 29996TIP3 H160887 7.233 10.818 2.073 3.3196 -0.1291 2.1132 29996TIP3 H260888 7.343 10.857 1.976 1.3188 2.5490 0.7876 29997TIP3 OH260889 7.348 0.935 14.112 -0.1335 -0.4276 0.0004 29997TIP3 H160890 7.336 1.009 14.052 -0.8130 -0.9126 -0.4935 29997TIP3 H260891 7.442 0.921 14.115 -0.0468 0.0362 -0.4356 29998TIP3 OH260892 1.141 2.488 14.168 -0.4500 0.0182 -0.3818 29998TIP3 H160893 1.138 2.523 14.257 -0.3928 -1.6493 0.3143 29998TIP3 H260894 1.219 2.433 14.167 -1.2131 -1.1009 -1.0062 29999TIP3 OH260895 4.367 0.951 12.434 0.0030 -0.0227 -0.1861 29999TIP3 H160896 4.314 0.963 12.513 0.0429 -1.6128 0.1031 29999TIP3 H260897 4.333 1.018 12.374 0.6932 1.9503 1.4798 30000TIP3 OH260898 1.355 3.562 4.098 0.5321 -0.1124 -0.1558 30000TIP3 H160899 1.302 3.553 4.177 -0.9637 1.8912 -0.8502 30000TIP3 H260900 1.431 3.612 4.126 0.8554 -0.8501 0.3293 30001TIP3 OH260901 10.311 6.596 13.873 0.1826 0.3908 0.3933 30001TIP3 H160902 10.381 6.531 13.876 0.4999 0.6302 -1.2706 30001TIP3 H260903 10.328 6.647 13.794 -0.7230 1.7723 1.0507 30002TIP3 OH260904 9.624 6.801 12.429 0.4041 -0.0518 -0.1173 30002TIP3 H160905 9.598 6.757 12.511 0.2289 0.4487 0.0974 30002TIP3 H260906 9.546 6.848 12.402 0.0293 -1.2939 -1.3058 30003TIP3 OH260907 6.893 2.895 1.865 0.3258 0.1843 0.0395 30003TIP3 H160908 6.898 2.955 1.791 0.6716 0.1243 0.0169 30003TIP3 H260909 6.814 2.924 1.913 -0.7821 -0.7116 -1.1688 30004TIP3 OH260910 0.943 7.758 9.692 0.5115 -0.2757 0.7761 30004TIP3 H160911 0.925 7.686 9.753 -0.6813 0.8130 1.7644 30004TIP3 H260912 0.918 7.837 9.740 -0.5701 0.6270 -1.1676 30005TIP3 OH260913 9.554 0.577 4.062 -0.4938 -0.7664 -0.0945 30005TIP3 H160914 9.487 0.645 4.067 0.1438 -0.0176 -1.1982 30005TIP3 H260915 9.636 0.624 4.075 0.1241 -0.9181 -2.8329 30006TIP3 OH260916 6.801 5.381 5.540 -0.1110 0.6017 -0.5116 30006TIP3 H160917 6.753 5.337 5.470 0.2278 0.7557 -0.8447 30006TIP3 H260918 6.880 5.414 5.498 1.6417 -1.9213 0.5345 30007TIP3 OH260919 11.855 4.332 2.130 -0.1879 0.3531 0.4876 30007TIP3 H160920 11.884 4.423 2.132 1.9619 -0.2850 1.0782 30007TIP3 H260921 11.914 4.290 2.066 -1.0133 -0.6573 0.3690 30008TIP3 OH260922 9.385 1.310 3.125 0.2263 -0.3773 -0.1345 30008TIP3 H160923 9.393 1.215 3.135 -1.7316 -0.5845 -0.1677 30008TIP3 H260924 9.427 1.346 3.203 2.0690 -1.1768 -0.6910 30009TIP3 OH260925 5.178 9.788 11.174 0.3148 0.4624 -0.4860 30009TIP3 H160926 5.148 9.858 11.232 -0.0085 0.5288 -0.7340 30009TIP3 H260927 5.109 9.721 11.180 1.1747 -0.3815 0.6884 30010TIP3 OH260928 10.366 11.311 2.716 -0.1927 0.3480 -0.4422 30010TIP3 H160929 10.374 11.406 2.717 -0.2755 0.4305 -2.5756 30010TIP3 H260930 10.275 11.294 2.692 0.0068 -0.2652 -0.7984 30011TIP3 OH260931 1.144 9.523 11.933 -0.2283 0.2006 0.0142 30011TIP3 H160932 1.130 9.489 12.022 -0.2417 -2.3920 -0.8900 30011TIP3 H260933 1.073 9.487 11.882 0.6579 0.3435 -1.3656 30012TIP3 OH260934 5.793 11.907 3.189 0.3492 0.1356 0.1261 30012TIP3 H160935 5.808 11.814 3.208 1.5464 0.4579 0.8581 30012TIP3 H260936 5.878 11.949 3.202 -0.3245 1.4535 0.5436 30013TIP3 OH260937 3.864 6.901 15.093 0.0548 0.6041 -0.0155 30013TIP3 H160938 3.853 6.813 15.129 -0.7159 0.9290 0.5577 30013TIP3 H260939 3.950 6.899 15.050 1.0566 0.2436 1.9159 30014TIP3 OH260940 4.082 9.520 2.166 0.2558 -0.0060 -0.8421 30014TIP3 H160941 3.995 9.556 2.181 -0.3620 -0.4206 -3.0485 30014TIP3 H260942 4.100 9.538 2.074 1.8020 -1.3834 -0.8654 30015TIP3 OH260943 0.916 2.445 2.332 0.2269 -0.9876 0.0428 30015TIP3 H160944 0.871 2.526 2.358 -1.0390 -1.6470 -0.0019 30015TIP3 H260945 0.947 2.407 2.414 -0.2910 -1.0792 0.2022 30016TIP3 OH260946 1.686 2.388 10.251 -0.2142 0.1678 0.5151 30016TIP3 H160947 1.752 2.324 10.227 -0.6268 -0.3466 0.7439 30016TIP3 H260948 1.640 2.409 10.170 -0.7957 -0.6446 0.6293 30017TIP3 OH260949 11.636 2.104 2.453 0.0566 -0.2415 0.0689 30017TIP3 H160950 11.665 2.118 2.543 0.0748 -0.3206 0.0750 30017TIP3 H260951 11.693 2.034 2.420 -0.5083 -0.8069 0.2678 30018TIP3 OH260952 8.019 4.445 10.509 0.7020 0.5332 0.1522 30018TIP3 H160953 7.948 4.387 10.536 2.1752 -1.8197 -0.7314 30018TIP3 H260954 8.075 4.453 10.586 0.2213 1.2520 0.4344 30019TIP3 OH260955 9.901 10.336 3.696 0.4021 -0.7247 -0.0385 30019TIP3 H160956 9.896 10.245 3.667 -1.7669 0.2807 -3.4585 30019TIP3 H260957 9.965 10.376 3.637 1.9637 -0.1038 1.9629 30020TIP3 OH260958 4.072 5.258 1.667 0.0665 -0.3510 0.0505 30020TIP3 H160959 4.100 5.173 1.702 -0.5652 -1.0084 -0.9993 30020TIP3 H260960 4.108 5.260 1.578 -1.3927 -0.3082 -0.5700 30021TIP3 OH260961 10.469 6.276 10.770 -0.0172 -0.3301 -0.0496 30021TIP3 H160962 10.418 6.351 10.799 -0.4136 -1.3294 2.0501 30021TIP3 H260963 10.406 6.204 10.767 0.6953 -0.9536 -0.2984 30022TIP3 OH260964 11.558 10.167 0.065 0.2661 -0.1346 0.0358 30022TIP3 H160965 11.607 10.219 0.002 1.3684 0.5346 1.3980 30022TIP3 H260966 11.493 10.228 0.101 0.3296 -0.2217 0.2995 30023TIP3 OH260967 3.826 1.269 1.164 0.5132 -0.1513 -0.5581 30023TIP3 H160968 3.827 1.211 1.088 -1.2051 0.0584 -0.7911 30023TIP3 H260969 3.795 1.353 1.130 -0.9673 -0.2448 0.4666 30024TIP3 OH260970 3.663 8.443 1.175 -0.5732 0.4586 0.1785 30024TIP3 H160971 3.676 8.445 1.080 1.5693 -1.1005 0.3723 30024TIP3 H260972 3.624 8.357 1.192 0.8534 -0.0891 0.8450 30025TIP3 OH260973 11.424 6.818 0.520 -0.2151 0.0059 -0.0122 30025TIP3 H160974 11.514 6.841 0.496 -0.1074 0.6007 0.9223 30025TIP3 H260975 11.377 6.816 0.437 0.8472 -1.2023 -0.6182 30026TIP3 OH260976 11.334 3.152 0.628 0.0590 0.7806 0.6294 30026TIP3 H160977 11.279 3.080 0.597 -0.5048 -0.3204 3.8362 30026TIP3 H260978 11.415 3.109 0.656 1.3405 1.9835 -1.0431 30027TIP3 OH260979 0.043 4.934 13.090 -0.2463 0.1916 0.4376 30027TIP3 H160980 0.134 4.962 13.084 -0.1645 -0.3078 -1.0380 30027TIP3 H260981 0.017 4.955 13.180 0.2548 3.6499 -0.0733 30028TIP3 OH260982 5.038 8.690 13.794 -0.0959 -0.2249 0.6227 30028TIP3 H160983 5.005 8.756 13.855 -0.8123 -0.5341 0.5733 30028TIP3 H260984 4.983 8.613 13.809 0.3390 -0.6155 0.2543 30029TIP3 OH260985 2.216 8.160 1.117 -0.2324 0.4396 -0.2892 30029TIP3 H160986 2.143 8.149 1.179 0.5058 2.0237 0.9587 30029TIP3 H260987 2.220 8.255 1.102 0.0218 0.1430 -2.3124 30030TIP3 OH260988 2.997 10.521 3.609 0.1533 -0.0610 -0.3830 30030TIP3 H160989 2.915 10.564 3.586 -0.5768 -0.8271 0.6850 30030TIP3 H260990 3.055 10.537 3.535 -0.4455 1.8016 -0.4892 30031TIP3 OH260991 9.481 9.629 0.994 0.3366 -0.0704 0.1973 30031TIP3 H160992 9.414 9.587 1.049 -0.8119 -0.5358 -1.4654 30031TIP3 H260993 9.469 9.723 1.008 -0.7503 -0.1454 -0.1315 30032TIP3 OH260994 5.065 3.451 11.729 -0.0447 -0.1589 -0.0654 30032TIP3 H160995 5.149 3.442 11.685 -0.0356 -2.0779 0.2863 30032TIP3 H260996 5.083 3.431 11.821 -0.5253 1.4522 0.4279 30033TIP3 OH260997 6.248 0.726 2.927 -0.3380 -0.4102 -0.7659 30033TIP3 H160998 6.245 0.714 3.022 3.2766 -1.9423 -0.6582 30033TIP3 H260999 6.237 0.820 2.914 0.9283 0.0967 1.3945 30034TIP3 OH261000 7.201 9.386 0.216 -0.3207 0.1041 -0.0787 30034TIP3 H161001 7.256 9.458 0.249 1.9000 -0.5151 -2.1236 30034TIP3 H261002 7.193 9.326 0.290 0.0643 1.1759 0.8627 30035TIP3 OH261003 4.594 6.891 15.219 -0.0545 -0.4544 0.2681 30035TIP3 H161004 4.563 6.974 15.257 0.0196 -0.1194 -0.3849 30035TIP3 H261005 4.610 6.835 15.295 0.4732 0.3312 0.7576 30036TIP3 OH261006 3.738 8.768 15.257 -0.0594 0.3433 -0.1227 30036TIP3 H161007 3.802 8.700 15.275 -0.7197 -0.0999 0.6163 30036TIP3 H261008 3.783 8.829 15.199 0.7429 -0.3985 -0.2936 30037TIP3 OH261009 0.773 11.593 13.388 0.3973 0.0742 -0.1835 30037TIP3 H161010 0.781 11.643 13.307 -0.9175 0.0972 -0.3083 30037TIP3 H261011 0.771 11.659 13.457 -0.0933 0.1429 -0.2583 30038TIP3 OH261012 5.763 5.596 14.731 -0.2945 0.2684 0.3384 30038TIP3 H161013 5.839 5.552 14.769 1.1836 1.7751 -0.7289 30038TIP3 H261014 5.691 5.578 14.792 0.4732 -2.5638 0.5546 30039TIP3 OH261015 6.357 0.131 0.075 -0.0208 0.8419 0.2163 30039TIP3 H161016 6.351 0.045 0.117 0.4537 1.3896 1.4619 30039TIP3 H261017 6.340 0.114 15.443 0.2593 -0.6262 0.4084 30040TIP3 OH261018 12.095 2.883 5.720 0.1500 0.2712 0.6440 30040TIP3 H161019 0.011 2.857 5.637 -0.0942 0.2270 0.5404 30040TIP3 H261020 12.032 2.813 5.739 -1.0409 1.1345 -0.0057 30041TIP3 OH261021 6.262 8.174 11.304 -0.2768 0.0156 0.3557 30041TIP3 H161022 6.257 8.100 11.243 1.4960 -0.1183 0.3109 30041TIP3 H261023 6.333 8.228 11.269 -0.5614 0.9758 1.2242 30042TIP3 OH261024 8.099 11.405 0.936 -0.0240 0.3340 -0.3509 30042TIP3 H161025 8.174 11.436 0.987 0.1112 0.8994 -0.8704 30042TIP3 H261026 8.137 11.378 0.852 -0.3680 0.4277 -0.5415 30043TIP3 OH261027 11.115 3.715 9.657 -0.1922 -0.4394 0.1476 30043TIP3 H161028 11.170 3.792 9.669 1.0289 -1.2428 -0.1527 30043TIP3 H261029 11.087 3.691 9.745 1.2415 -0.9486 0.4779 30044TIP3 OH261030 4.159 2.898 0.429 -0.0491 0.1602 -0.8523 30044TIP3 H161031 4.235 2.880 0.486 -2.0364 0.6015 2.1853 30044TIP3 H261032 4.137 2.813 0.392 -1.1124 -1.1705 2.4499 30045TIP3 OH261033 10.290 4.347 1.807 0.0271 -0.4353 0.1097 30045TIP3 H161034 10.379 4.331 1.777 0.5689 0.3237 1.2399 30045TIP3 H261035 10.275 4.278 1.873 0.1436 0.0235 0.6203 30046TIP3 OH261036 0.763 4.344 10.996 0.2809 -0.5350 -0.0069 30046TIP3 H161037 0.827 4.407 10.964 -2.4388 2.1282 -0.5862 30046TIP3 H261038 0.806 4.301 11.069 2.0956 2.4689 0.8432 30047TIP3 OH261039 6.379 4.069 13.327 -0.4684 0.1784 -0.7645 30047TIP3 H161040 6.434 4.020 13.388 -0.9531 0.8531 0.2372 30047TIP3 H261041 6.418 4.156 13.324 -2.4948 1.2620 1.4395 30048TIP3 OH261042 9.707 7.148 1.033 0.1386 -0.2916 -0.6459 30048TIP3 H161043 9.679 7.149 1.125 -1.7886 0.6032 -1.2074 30048TIP3 H261044 9.802 7.166 1.038 0.5533 -2.5317 1.2568 30049TIP3 OH261045 4.112 3.957 9.941 -0.1984 -0.4501 -0.2494 30049TIP3 H161046 4.153 4.024 9.885 0.4547 1.0213 1.8621 30049TIP3 H261047 4.087 4.005 10.020 1.7033 -2.9884 2.0524 30050TIP3 OH261048 5.521 7.787 13.024 0.1413 0.0892 -0.2506 30050TIP3 H161049 5.471 7.710 13.052 0.5483 -0.3790 -0.7859 30050TIP3 H261050 5.494 7.801 12.933 -0.0091 0.6451 -0.1207 30051TIP3 OH261051 10.660 10.630 13.451 0.2535 -0.4651 0.3095 30051TIP3 H161052 10.667 10.578 13.531 -0.7014 -1.0183 0.0498 30051TIP3 H261053 10.700 10.714 13.473 2.3215 -1.4339 0.5951 30052TIP3 OH261054 3.298 9.257 10.898 0.0552 0.3259 -0.1959 30052TIP3 H161055 3.370 9.309 10.933 1.1453 -1.4311 0.3002 30052TIP3 H261056 3.341 9.180 10.860 -1.6019 -1.2424 0.9774 30053TIP3 OH261057 3.213 7.803 1.184 0.2160 0.1525 -0.5846 30053TIP3 H161058 3.183 7.891 1.159 -0.6270 0.1646 0.3859 30053TIP3 H261059 3.206 7.752 1.103 1.5976 1.1670 -1.4024 30054TIP3 OH261060 4.627 9.404 13.762 0.8052 -0.2712 0.0393 30054TIP3 H161061 4.617 9.448 13.847 0.7146 0.2193 -0.2226 30054TIP3 H261062 4.636 9.311 13.784 -0.6254 -0.3242 0.5299 30055TIP3 OH261063 10.822 0.861 13.950 0.2159 0.2535 -0.2939 30055TIP3 H161064 10.908 0.822 13.963 0.2706 0.5262 0.1887 30055TIP3 H261065 10.763 0.808 14.004 -0.3484 -1.4282 -2.4549 30056TIP3 OH261066 10.454 10.465 1.596 -0.4476 -0.7753 0.1202 30056TIP3 H161067 10.358 10.468 1.595 -0.4710 -1.6216 -1.1134 30056TIP3 H261068 10.476 10.378 1.562 0.7834 0.1711 -1.6387 30057TIP3 OH261069 9.374 2.427 0.895 0.4644 0.4463 0.7464 30057TIP3 H161070 9.294 2.474 0.919 2.1358 2.3070 3.1734 30057TIP3 H261071 9.430 2.493 0.855 1.1860 -0.5892 -0.0106 30058TIP3 OH261072 4.753 8.042 11.529 0.1328 -0.2932 0.1731 30058TIP3 H161073 4.790 7.978 11.468 2.9006 1.3623 -0.0565 30058TIP3 H261074 4.686 8.088 11.479 0.0423 -1.1416 -0.5104 30059TIP3 OH261075 11.026 6.799 3.579 -0.1005 -0.0948 -0.0043 30059TIP3 H161076 11.000 6.780 3.670 0.1845 -0.2585 0.0428 30059TIP3 H261077 10.952 6.770 3.526 0.4912 -1.7361 0.0287 30060TIP3 OH261078 9.032 8.604 12.547 -0.0376 -0.5584 -0.3807 30060TIP3 H161079 9.061 8.599 12.638 0.2662 -1.2490 -0.5120 30060TIP3 H261080 8.937 8.589 12.551 0.0681 -1.2329 -0.2302 30061TIP3 OH261081 6.941 4.069 10.848 0.0611 0.1655 0.4101 30061TIP3 H161082 6.938 3.975 10.831 0.5920 0.3365 -0.7332 30061TIP3 H261083 6.865 4.085 10.905 -0.0583 -0.9377 0.5988 30062TIP3 OH261084 9.136 0.481 3.452 0.2512 0.0023 -0.1690 30062TIP3 H161085 9.158 0.450 3.365 0.3445 -2.2170 0.5816 30062TIP3 H261086 9.196 0.433 3.510 -1.5804 -0.6197 1.3149 30063TIP3 OH261087 8.475 1.778 1.068 0.0988 0.1799 0.1714 30063TIP3 H161088 8.549 1.722 1.045 -0.8885 -0.8980 -0.5142 30063TIP3 H261089 8.509 1.867 1.060 1.2289 -0.2840 -0.4620 30064TIP3 OH261090 10.872 10.633 10.999 0.5450 -0.4424 -0.1009 30064TIP3 H161091 10.789 10.595 11.029 -0.2383 1.3486 0.1579 30064TIP3 H261092 10.939 10.574 11.033 -0.6164 -2.2998 -0.8521 30065TIP3 OH261093 10.827 10.105 3.601 -0.6334 0.0385 -0.2890 30065TIP3 H161094 10.815 10.098 3.506 -0.2664 -0.6061 -0.2915 30065TIP3 H261095 10.900 10.167 3.611 -1.1461 0.6713 -0.3991 30066TIP3 OH261096 11.346 7.079 10.526 0.6242 0.2476 -0.1447 30066TIP3 H161097 11.371 7.111 10.439 0.9122 -0.8373 -0.4701 30066TIP3 H261098 11.279 7.140 10.555 -0.5889 -0.2473 -1.7719 30067TIP3 OH261099 9.145 10.459 3.928 -0.1047 -0.2219 0.7141 30067TIP3 H161100 9.071 10.508 3.894 -0.2735 1.1599 2.8672 30067TIP3 H261101 9.222 10.510 3.903 -0.0912 -0.1565 0.8900 30068TIP3 OH261102 5.227 2.363 9.552 0.5216 0.7470 0.1244 30068TIP3 H161103 5.300 2.395 9.605 -0.0231 2.0658 0.1279 30068TIP3 H261104 5.250 2.390 9.463 1.0836 -0.8160 -0.2346 30069TIP3 OH261105 0.718 6.110 1.803 -0.4641 -0.2978 0.0727 30069TIP3 H161106 0.768 6.065 1.872 -0.8517 -1.3706 -0.3263 30069TIP3 H261107 0.642 6.146 1.848 -0.2852 -0.2714 0.3567 30070TIP3 OH261108 1.271 10.397 13.259 0.7627 0.3879 1.1768 30070TIP3 H161109 1.357 10.416 13.296 1.0116 1.3100 0.2019 30070TIP3 H261110 1.209 10.440 13.318 1.2000 2.6135 0.1493 30071TIP3 OH261111 5.110 10.255 9.795 -0.3712 0.8734 0.5833 30071TIP3 H161112 5.118 10.164 9.765 -0.6028 0.9269 0.3625 30071TIP3 H261113 5.038 10.291 9.744 0.6200 1.6029 -0.3333 30072TIP3 OH261114 0.204 0.599 13.738 0.1374 0.4561 -0.2327 30072TIP3 H161115 0.251 0.530 13.691 -1.4340 -0.1207 -1.0310 30072TIP3 H261116 0.266 0.628 13.805 1.7857 0.0643 -1.5076 30073TIP3 OH261117 6.394 11.246 12.855 0.1016 -0.4594 -0.0751 30073TIP3 H161118 6.347 11.318 12.897 1.1835 -0.0241 0.4407 30073TIP3 H261119 6.471 11.232 12.911 1.1288 -0.4481 -1.4264 30074TIP3 OH261120 4.380 8.489 13.603 -0.6634 0.1318 -0.1043 30074TIP3 H161121 4.398 8.553 13.672 -1.3240 1.3867 -1.0495 30074TIP3 H261122 4.426 8.410 13.631 1.3410 1.4131 0.4363 30075TIP3 OH261123 6.958 5.541 11.551 -0.2790 -0.0652 -0.0718 30075TIP3 H161124 7.044 5.577 11.572 0.3660 -0.3628 -1.9611 30075TIP3 H261125 6.903 5.563 11.626 1.2163 0.9071 0.7856 30076TIP3 OH261126 7.555 1.140 12.249 0.0853 0.1387 -0.0549 30076TIP3 H161127 7.505 1.194 12.310 0.2074 -0.5934 0.7227 30076TIP3 H261128 7.496 1.069 12.225 -0.6365 1.4100 -2.3117 30077TIP3 OH261129 2.630 2.124 11.238 -0.1525 0.6956 0.3038 30077TIP3 H161130 2.556 2.102 11.295 -0.2628 2.2339 0.8014 30077TIP3 H261131 2.706 2.089 11.284 -0.2344 1.9617 1.4600 30078TIP3 OH261132 5.231 11.977 1.913 -0.2046 -0.0494 -0.0037 30078TIP3 H161133 5.171 11.907 1.886 -0.0556 0.1823 -0.9804 30078TIP3 H261134 5.302 11.973 1.849 -0.1575 0.9466 -0.0255 30079TIP3 OH261135 11.807 6.057 11.453 -0.1249 -0.6185 -0.5380 30079TIP3 H161136 11.844 5.979 11.496 -0.8340 -0.7858 -0.2216 30079TIP3 H261137 11.779 6.113 11.526 -2.2258 -1.3278 -0.7547 30080TIP3 OH261138 7.806 8.542 10.046 0.0389 0.2729 0.3848 30080TIP3 H161139 7.752 8.472 10.084 -0.3968 -1.5962 -3.2354 30080TIP3 H261140 7.894 8.524 10.078 -0.1366 -1.7757 -0.1001 30081TIP3 OH261141 10.491 6.985 0.812 0.1265 0.2281 -0.4720 30081TIP3 H161142 10.521 7.059 0.865 -0.3938 1.6437 -2.0532 30081TIP3 H261143 10.570 6.934 0.795 0.3340 -0.1845 1.4637 30082TIP3 OH261144 10.718 1.557 1.640 -0.1327 -0.4702 0.0462 30082TIP3 H161145 10.752 1.488 1.584 2.8991 0.4441 0.5209 30082TIP3 H261146 10.747 1.533 1.728 0.4298 1.0078 0.3072 30083TIP3 OH261147 5.361 3.115 12.145 0.1289 -0.4081 -0.0908 30083TIP3 H161148 5.420 3.124 12.220 0.3474 -2.5231 0.0468 30083TIP3 H261149 5.279 3.085 12.184 -0.3946 0.4715 -0.5057 30084TIP3 OH261150 0.511 4.631 1.789 -0.4736 -0.1031 -0.4330 30084TIP3 H161151 0.470 4.715 1.811 1.3402 0.8359 -0.4443 30084TIP3 H261152 0.500 4.623 1.695 3.4786 2.6224 -1.3778 30085TIP3 OH261153 2.305 7.957 0.376 0.0227 0.7774 -0.0624 30085TIP3 H161154 2.273 8.031 0.427 0.7075 2.3928 -1.8279 30085TIP3 H261155 2.299 7.882 0.435 1.1307 2.5744 2.5111 30086TIP3 OH261156 6.352 7.822 14.921 0.2191 0.2799 -0.1316 30086TIP3 H161157 6.330 7.911 14.892 -0.3619 0.2904 0.3220 30086TIP3 H261158 6.415 7.835 14.992 2.7991 0.2233 -2.2170 30087TIP3 OH261159 8.323 7.175 11.255 0.4801 -0.3647 0.4073 30087TIP3 H161160 8.305 7.188 11.162 0.7599 0.2126 0.4280 30087TIP3 H261161 8.363 7.088 11.260 -0.3682 -0.7897 0.1104 30088TIP3 OH261162 6.946 2.224 9.029 -0.0207 -0.5727 -0.1297 30088TIP3 H161163 6.918 2.214 8.939 -1.4190 2.7261 -0.2090 30088TIP3 H261164 7.027 2.276 9.024 0.5966 -1.4265 0.5119 30089TIP3 OH261165 10.533 8.541 5.462 0.1976 0.2614 0.2058 30089TIP3 H161166 10.513 8.634 5.453 0.6221 0.2265 -1.4383 30089TIP3 H261167 10.453 8.496 5.435 -0.0097 0.1412 1.0048 30090TIP3 OH261168 8.907 9.230 3.416 -0.5411 0.5302 -0.1158 30090TIP3 H161169 8.898 9.315 3.459 0.1125 1.7020 -2.1662 30090TIP3 H261170 8.901 9.167 3.488 0.9107 2.3597 1.7746 30091TIP3 OH261171 1.176 10.073 5.189 0.1173 -0.4826 0.0335 30091TIP3 H161172 1.088 10.097 5.158 0.3811 -0.0389 -0.3987 30091TIP3 H261173 1.184 10.118 5.273 -0.3182 -1.0679 0.3906 30092TIP3 OH261174 10.117 6.879 10.918 0.2335 -0.5483 -0.5279 30092TIP3 H161175 10.052 6.853 10.983 1.4105 2.3443 2.0259 30092TIP3 H261176 10.195 6.828 10.940 0.0589 -1.0223 -0.9837 30093TIP3 OH261177 4.636 6.247 10.938 -0.0391 0.1955 -0.0934 30093TIP3 H161178 4.620 6.338 10.913 0.8445 0.1952 -0.6754 30093TIP3 H261179 4.713 6.221 10.888 -0.2453 -0.8581 0.1166 30094TIP3 OH261180 2.485 0.127 10.833 0.0371 -0.4776 0.0046 30094TIP3 H161181 2.400 0.126 10.878 0.2949 -1.7701 0.5018 30094TIP3 H261182 2.488 0.044 10.785 -0.6622 1.2255 -3.3246 30095TIP3 OH261183 11.923 3.512 13.755 0.4872 -0.0382 0.8120 30095TIP3 H161184 11.951 3.421 13.764 -0.4150 -0.4357 -0.1534 30095TIP3 H261185 11.885 3.517 13.667 -1.2628 0.7530 1.5548 30096TIP3 OH261186 7.443 10.274 14.819 -0.2647 -0.1034 -0.2599 30096TIP3 H161187 7.400 10.302 14.738 -1.2751 1.1009 0.6623 30096TIP3 H261188 7.396 10.319 14.888 -0.9905 -2.9465 1.2409 30097TIP3 OH261189 7.663 11.389 11.726 -1.1141 -0.6076 -0.4862 30097TIP3 H161190 7.633 11.303 11.697 -0.3815 -0.4202 -1.8933 30097TIP3 H261191 7.591 11.422 11.780 -1.2333 -2.2458 0.4160 30098TIP3 OH261192 11.992 5.800 10.284 -0.2671 -0.3885 0.2845 30098TIP3 H161193 12.019 5.871 10.226 0.3956 1.4853 2.6899 30098TIP3 H261194 11.897 5.802 10.282 -0.3393 -1.9658 -2.4405 30099TIP3 OH261195 12.006 11.282 3.476 -0.4637 -0.0056 -0.1667 30099TIP3 H161196 12.047 11.196 3.485 -1.3512 -0.5865 -1.4002 30099TIP3 H261197 11.917 11.270 3.509 -1.1951 -0.0860 -2.0595 30100TIP3 OH261198 10.968 3.029 3.037 -0.1358 -0.4829 -0.7529 30100TIP3 H161199 10.902 3.083 3.079 0.8736 1.1710 -1.1783 30100TIP3 H261200 11.000 2.971 3.106 0.4666 1.1679 0.4031 30101TIP3 OH261201 11.346 6.770 4.411 -0.1109 0.1258 0.3402 30101TIP3 H161202 11.333 6.712 4.336 1.5662 -0.3038 0.3467 30101TIP3 H261203 11.362 6.856 4.372 1.7898 -0.2836 0.0909 30102TIP3 OH261204 0.482 0.187 1.131 0.4009 0.0655 -0.2760 30102TIP3 H161205 0.387 0.194 1.117 0.1701 -1.3085 0.4140 30102TIP3 H261206 0.509 0.116 1.074 0.4019 -1.7962 1.8975 30103TIP3 OH261207 3.456 1.470 3.646 -0.4769 0.2058 0.0104 30103TIP3 H161208 3.473 1.423 3.564 1.2643 0.5137 0.1661 30103TIP3 H261209 3.363 1.453 3.664 -1.1711 0.8466 -2.4721 30104TIP3 OH261210 8.133 9.868 14.020 -0.1871 0.2781 -0.2825 30104TIP3 H161211 8.190 9.888 13.945 2.4937 0.2022 1.5905 30104TIP3 H261212 8.142 9.774 14.032 1.7489 0.6052 1.7157 30105TIP3 OH261213 11.224 3.731 0.934 -0.2809 0.3408 0.1169 30105TIP3 H161214 11.132 3.754 0.950 -1.0928 -0.6300 -2.6836 30105TIP3 H261215 11.225 3.635 0.929 0.9080 0.3309 0.2072 30106TIP3 OH261216 0.358 5.753 2.379 0.3141 0.1960 0.0625 30106TIP3 H161217 0.434 5.696 2.371 -0.4187 -1.1105 1.7984 30106TIP3 H261218 0.284 5.694 2.386 -0.4286 1.2671 2.4029 30107TIP3 OH261219 7.774 1.722 1.348 -0.2153 -0.2581 0.1784 30107TIP3 H161220 7.702 1.740 1.287 -2.8704 -0.0911 3.0850 30107TIP3 H261221 7.790 1.628 1.338 -0.5216 -0.2202 -0.8028 30108TIP3 OH261222 3.516 5.267 13.821 -0.2762 -0.5812 0.3047 30108TIP3 H161223 3.588 5.279 13.883 0.1186 0.6209 -0.3478 30108TIP3 H261224 3.531 5.181 13.782 1.3723 0.0377 -0.5105 30109TIP3 OH261225 5.870 10.240 11.094 0.1782 -0.3222 -0.2636 30109TIP3 H161226 5.960 10.213 11.078 0.3478 0.0504 0.0151 30109TIP3 H261227 5.867 10.257 11.188 0.1584 0.8642 -0.4634 30110TIP3 OH261228 1.737 0.261 4.246 -0.3175 0.0540 -0.2693 30110TIP3 H161229 1.771 0.173 4.231 -0.2325 0.0726 -0.1882 30110TIP3 H261230 1.753 0.308 4.164 2.8357 1.0371 0.7216 30111TIP3 OH261231 1.538 1.526 10.517 -1.2174 0.3011 0.1714 30111TIP3 H161232 1.475 1.480 10.461 -0.1977 -0.4928 -0.3524 30111TIP3 H261233 1.579 1.591 10.460 1.2238 -1.7976 -0.6443 30112TIP3 OH261234 12.110 3.684 2.900 -0.4293 0.1041 0.1107 30112TIP3 H161235 0.029 3.679 2.986 -1.7334 -1.3027 0.7187 30112TIP3 H261236 12.106 3.593 2.870 1.1795 0.6875 -2.0872 30113TIP3 OH261237 10.288 4.795 13.972 0.1651 0.1829 0.0284 30113TIP3 H161238 10.377 4.828 13.960 2.3251 -4.2669 1.5434 30113TIP3 H261239 10.270 4.746 13.893 -0.6791 0.4212 0.0602 30114TIP3 OH261240 9.261 8.531 12.394 -0.6625 0.1829 0.6124 30114TIP3 H161241 9.191 8.555 12.455 -0.4237 0.3537 0.8188 30114TIP3 H261242 9.335 8.508 12.450 -0.6062 -0.1654 0.3964 30115TIP3 OH261243 4.769 6.333 0.653 0.3669 -0.3079 -0.2437 30115TIP3 H161244 4.744 6.401 0.591 1.2057 0.5930 0.3635 30115TIP3 H261245 4.821 6.271 0.602 1.0420 0.4182 -0.4507 30116TIP3 OH261246 3.437 8.765 4.400 -0.3591 -0.5076 -0.1191 30116TIP3 H161247 3.372 8.726 4.458 0.1518 -2.8936 -1.0603 30116TIP3 H261248 3.522 8.737 4.436 0.2552 2.3848 0.9698 30117TIP3 OH261249 9.096 2.053 13.373 -0.2614 -0.0319 0.0839 30117TIP3 H161250 9.128 2.141 13.355 -0.1817 -0.1173 -0.1988 30117TIP3 H261251 9.048 2.061 13.455 -1.8734 0.6726 -0.8904 30118TIP3 OH261252 4.616 3.620 11.133 -0.0627 0.0414 0.2326 30118TIP3 H161253 4.573 3.582 11.210 2.1150 -0.5275 1.2393 30118TIP3 H261254 4.708 3.599 11.145 0.1480 -2.0979 -3.7030 30119TIP3 OH261255 9.559 3.386 14.776 0.0598 0.3019 -0.7852 30119TIP3 H161256 9.510 3.445 14.832 -0.4987 0.6686 -1.6389 30119TIP3 H261257 9.651 3.403 14.797 -0.1124 1.1456 -0.6963 30120TIP3 OH261258 5.094 3.535 14.530 0.2404 -0.0335 0.5014 30120TIP3 H161259 5.132 3.507 14.447 0.6219 1.2159 0.2234 30120TIP3 H261260 5.000 3.541 14.513 0.3856 0.8237 -0.0383 30121TIP3 OH261261 0.577 6.124 4.579 0.1509 -0.4348 0.1046 30121TIP3 H161262 0.570 6.124 4.675 0.4137 -1.5849 0.1458 30121TIP3 H261263 0.563 6.215 4.553 -0.5161 -0.2106 1.1939 30122TIP3 OH261264 2.144 3.000 14.575 -0.0856 0.2273 -0.2641 30122TIP3 H161265 2.229 3.033 14.544 -0.2068 0.6388 -0.1718 30122TIP3 H261266 2.108 3.073 14.626 -1.1709 0.6337 -1.5498 30123TIP3 OH261267 6.315 5.484 13.632 -0.0261 0.0016 -0.1432 30123TIP3 H161268 6.230 5.474 13.589 -0.2206 0.1315 0.2128 30123TIP3 H261269 6.379 5.465 13.562 -0.3430 -1.3866 -0.0930 30124TIP3 OH261270 9.476 6.087 4.713 0.8795 0.2692 0.4774 30124TIP3 H161271 9.522 6.171 4.714 0.8845 0.2642 0.9284 30124TIP3 H261272 9.444 6.076 4.802 0.2705 0.1225 0.2430 30125TIP3 OH261273 4.668 11.007 11.142 -0.1826 0.1170 -0.0364 30125TIP3 H161274 4.712 11.043 11.064 0.2280 1.1083 0.6303 30125TIP3 H261275 4.579 10.989 11.112 0.0999 0.0356 -0.8683 30126TIP3 OH261276 9.389 0.915 10.702 0.1431 0.4559 -0.1570 30126TIP3 H161277 9.477 0.920 10.738 0.7333 -0.8871 -1.3518 30126TIP3 H261278 9.333 0.895 10.777 1.2437 -1.5050 0.1782 30127TIP3 OH261279 9.006 3.422 5.537 -0.5691 0.0286 0.6764 30127TIP3 H161280 9.045 3.337 5.558 -0.5779 -0.0951 0.2073 30127TIP3 H261281 9.078 3.485 5.544 -0.0104 -0.3391 -1.1963 30128TIP3 OH261282 2.727 3.279 11.871 0.5116 -0.2927 0.1467 30128TIP3 H161283 2.658 3.214 11.870 0.5949 -0.3764 -0.4562 30128TIP3 H261284 2.746 3.293 11.964 -0.6707 0.1142 0.3500 30129TIP3 OH261285 11.677 10.661 4.419 -0.0312 0.0505 -0.2218 30129TIP3 H161286 11.720 10.714 4.352 0.1742 0.8383 0.5138 30129TIP3 H261287 11.584 10.663 4.395 0.4542 -4.1471 -3.5745 30130TIP3 OH261288 1.511 8.160 13.372 -0.1145 0.7376 -1.1249 30130TIP3 H161289 1.532 8.085 13.316 1.6778 -1.1884 1.8611 30130TIP3 H261290 1.416 8.157 13.382 -0.0484 -1.3165 -0.8635 30131TIP3 OH261291 11.099 1.144 14.540 -0.1280 -0.3806 -0.8539 30131TIP3 H161292 11.089 1.183 14.626 -0.1922 0.8534 -1.4016 30131TIP3 H261293 11.021 1.089 14.529 -0.6766 0.3340 -0.5736 30132TIP3 OH261294 3.481 11.280 11.716 -0.3028 0.1694 0.2612 30132TIP3 H161295 3.571 11.286 11.685 -0.7821 1.7553 -0.9427 30132TIP3 H261296 3.457 11.188 11.701 1.2197 -0.3895 1.0038 30133TIP3 OH261297 9.329 9.357 1.742 0.0785 0.6184 0.3341 30133TIP3 H161298 9.267 9.334 1.673 -0.1518 -0.3882 0.8489 30133TIP3 H261299 9.287 9.428 1.790 -0.4435 0.2965 0.3572 30134TIP3 OH261300 11.570 5.994 4.358 -0.3229 0.6169 -0.1508 30134TIP3 H161301 11.657 6.011 4.393 -0.4760 0.5867 0.2494 30134TIP3 H261302 11.525 6.079 4.362 0.1675 0.9970 -1.7627 30135TIP3 OH261303 5.469 1.684 10.053 0.4902 0.3662 -0.5087 30135TIP3 H161304 5.492 1.738 10.128 0.1846 1.1389 -0.9616 30135TIP3 H261305 5.383 1.715 10.025 0.5897 0.0851 -1.1737 30136TIP3 OH261306 3.775 0.931 2.124 -0.2134 0.2612 -0.1637 30136TIP3 H161307 3.770 1.026 2.134 -2.0317 0.2012 -0.0680 30136TIP3 H261308 3.743 0.914 2.035 0.1112 -0.2630 -0.1883 30137TIP3 OH261309 8.850 10.475 15.337 -0.4836 -0.6928 -0.0122 30137TIP3 H161310 8.885 10.541 15.397 1.2519 -1.3172 -0.2946 30137TIP3 H261311 8.794 10.525 15.277 -0.5954 0.2471 0.8513 30138TIP3 OH261312 6.387 6.747 12.586 0.1899 -0.1269 -0.6222 30138TIP3 H161313 6.359 6.825 12.539 0.8807 1.9556 2.1719 30138TIP3 H261314 6.348 6.755 12.673 0.7100 -2.6475 -0.0748 30139TIP3 OH261315 2.030 7.994 11.597 -0.2202 0.2145 0.6999 30139TIP3 H161316 2.050 8.086 11.616 -0.5583 0.0255 2.1394 30139TIP3 H261317 1.939 7.984 11.625 -0.4522 -0.3706 -0.2219 30140TIP3 OH261318 4.541 10.868 3.637 0.1010 -0.3120 0.3436 30140TIP3 H161319 4.583 10.842 3.555 1.4129 1.0722 0.5178 30140TIP3 H261320 4.456 10.903 3.612 1.2220 1.8455 -0.7026 30141TIP3 OH261321 7.046 11.379 13.089 0.2926 -0.0868 0.1441 30141TIP3 H161322 7.023 11.461 13.133 0.9972 -1.2031 2.7390 30141TIP3 H261323 7.079 11.322 13.158 1.9592 -1.8169 -1.9217 30142TIP3 OH261324 8.944 1.255 10.011 0.7852 -0.2806 -0.1687 30142TIP3 H161325 8.965 1.165 10.035 2.7062 -0.1104 -1.0189 30142TIP3 H261326 9.010 1.278 9.946 -0.1141 1.5143 -0.5061 30143TIP3 OH261327 1.938 6.008 4.331 -0.3534 -0.1547 -0.3435 30143TIP3 H161328 1.903 6.048 4.410 1.3272 2.2934 -0.7465 30143TIP3 H261329 2.022 5.971 4.357 -0.4241 -0.5938 -0.7075 30144TIP3 OH261330 10.237 5.078 1.121 0.3463 0.2868 -0.1195 30144TIP3 H161331 10.263 4.993 1.086 -0.1829 0.3778 -0.7432 30144TIP3 H261332 10.174 5.113 1.057 0.7666 1.2693 -0.0187 30145TIP3 OH261333 6.654 11.461 14.122 0.0403 -0.0753 0.3804 30145TIP3 H161334 6.567 11.477 14.158 -0.7549 0.2131 -1.5405 30145TIP3 H261335 6.670 11.536 14.064 -0.5656 -2.3776 -3.0376 30146TIP3 OH261336 5.885 8.447 10.085 0.5355 -0.4793 1.2289 30146TIP3 H161337 5.927 8.361 10.093 -0.9520 -1.0916 3.8299 30146TIP3 H261338 5.817 8.435 10.019 1.0898 -0.9640 0.7432 30147TIP3 OH261339 10.790 6.097 3.107 0.1385 0.1372 0.3322 30147TIP3 H161340 10.880 6.129 3.102 0.1403 0.2628 0.9931 30147TIP3 H261341 10.791 6.033 3.179 -0.8506 2.1158 2.2138 30148TIP3 OH261342 5.281 9.429 3.601 0.0136 0.6642 0.3659 30148TIP3 H161343 5.302 9.342 3.567 -2.0005 0.5538 -0.7299 30148TIP3 H261344 5.269 9.416 3.695 -0.5550 -0.3125 0.1691 30149TIP3 OH261345 6.143 12.078 13.818 -0.5735 0.2230 -0.3748 30149TIP3 H161346 6.083 12.031 13.876 1.5435 -1.3035 0.7005 30149TIP3 H261347 6.123 12.043 13.731 -3.4148 2.1499 -0.6365 30150TIP3 OH261348 2.668 6.190 12.377 -0.2390 0.2464 0.3814 30150TIP3 H161349 2.741 6.252 12.368 0.5647 -0.7529 -0.1790 30150TIP3 H261350 2.698 6.111 12.333 -1.1371 -0.6485 1.3177 30151TIP3 OH261351 4.164 8.491 13.952 -0.0724 -0.0611 0.1562 30151TIP3 H161352 4.107 8.494 14.029 -1.7321 -0.7115 -0.9897 30151TIP3 H261353 4.153 8.577 13.911 -0.4601 -0.2909 -0.2232 30152TIP3 OH261354 9.274 8.524 2.128 -0.1568 0.0825 0.2663 30152TIP3 H161355 9.306 8.607 2.164 -0.4869 -0.5107 2.0291 30152TIP3 H261356 9.228 8.483 2.201 -0.7859 -1.2480 -0.8446 30153TIP3 OH261357 11.179 10.976 0.724 -0.2890 -0.1167 0.8623 30153TIP3 H161358 11.135 10.900 0.761 -0.3652 -0.2702 0.4678 30153TIP3 H261359 11.152 11.049 0.779 0.9542 -0.5880 2.1674 30154TIP3 OH261360 10.942 11.667 15.043 -0.3972 -0.1539 0.2326 30154TIP3 H161361 10.940 11.704 14.955 2.4971 -0.7103 -0.1443 30154TIP3 H261362 10.851 11.671 15.072 -1.4561 0.0622 -2.7582 30155TIP3 OH261363 10.794 4.144 9.851 0.0191 -0.2347 -0.1256 30155TIP3 H161364 10.722 4.125 9.792 -0.3186 0.3573 0.0851 30155TIP3 H261365 10.796 4.240 9.857 0.4131 -0.2650 0.3684 30156TIP3 OH261366 6.083 1.569 3.753 0.2884 -0.0452 0.1788 30156TIP3 H161367 6.013 1.629 3.729 0.4042 -0.7088 -2.1289 30156TIP3 H261368 6.055 1.484 3.717 1.6834 -0.5896 0.3012 30157TIP3 OH261369 8.624 8.997 1.714 -0.4612 0.6855 0.4369 30157TIP3 H161370 8.690 8.978 1.780 -0.1053 0.5681 0.0539 30157TIP3 H261371 8.552 8.937 1.733 0.3384 -0.5365 -0.2996 30158TIP3 OH261372 9.077 7.605 10.810 -0.1289 -0.2443 0.2175 30158TIP3 H161373 9.061 7.513 10.829 -1.3066 -0.0350 0.3216 30158TIP3 H261374 9.171 7.616 10.822 -0.2416 -1.0023 2.1481 30159TIP3 OH261375 4.943 6.190 12.492 -0.4607 0.2770 -0.1301 30159TIP3 H161376 5.003 6.262 12.471 0.5501 -0.8702 -1.3319 30159TIP3 H261377 4.950 6.181 12.587 2.1165 -0.4816 -0.3138 30160TIP3 OH261378 5.204 3.027 4.367 -0.7273 -0.0674 0.5088 30160TIP3 H161379 5.268 2.979 4.315 -0.8671 0.4645 -0.1644 30160TIP3 H261380 5.119 3.006 4.327 -0.7913 0.7264 0.2086 30161TIP3 OH261381 8.574 0.314 2.652 0.0322 -0.0530 -0.0489 30161TIP3 H161382 8.561 0.333 2.559 0.6780 -0.8712 -0.3270 30161TIP3 H261383 8.505 0.251 2.673 -1.4613 1.7075 0.6051 30162TIP3 OH261384 3.148 2.603 13.300 -0.2613 -0.3308 0.0493 30162TIP3 H161385 3.201 2.525 13.283 -1.1956 -0.8806 -0.3980 30162TIP3 H261386 3.077 2.599 13.236 -0.3815 0.8461 0.0816 30163TIP3 OH261387 1.252 6.727 11.833 0.0603 -0.2632 -0.4119 30163TIP3 H161388 1.229 6.774 11.914 0.9585 -0.6060 0.0477 30163TIP3 H261389 1.315 6.784 11.789 -1.5340 0.6368 -1.6373 30164TIP3 OH261390 5.565 3.176 3.559 0.1684 0.4326 -0.0366 30164TIP3 H161391 5.588 3.090 3.593 1.5846 1.1904 1.0736 30164TIP3 H261392 5.608 3.238 3.619 1.3724 1.8797 -2.2234 30165TIP3 OH261393 3.097 5.133 13.035 -0.1578 -0.6530 -0.5329 30165TIP3 H161394 3.158 5.084 13.091 -0.8892 -2.1394 -1.0049 30165TIP3 H261395 3.154 5.178 12.972 0.5748 -0.1962 0.4182 30166TIP3 OH261396 8.362 0.905 0.750 0.4925 -0.5854 0.7633 30166TIP3 H161397 8.363 0.967 0.823 1.5477 -1.6033 1.6651 30166TIP3 H261398 8.289 0.934 0.694 0.7386 1.2172 1.3285 30167TIP3 OH261399 11.666 9.086 12.997 0.9642 -0.2921 0.0709 30167TIP3 H161400 11.618 9.141 12.934 0.1868 -1.0152 0.0162 30167TIP3 H261401 11.606 9.076 13.071 1.3849 -0.4787 0.3913 30168TIP3 OH261402 1.731 1.916 1.188 0.2126 0.6394 0.6986 30168TIP3 H161403 1.718 2.009 1.171 -0.6014 0.4078 -0.0417 30168TIP3 H261404 1.825 1.906 1.200 0.2887 1.5731 0.9016 30169TIP3 OH261405 7.288 6.438 10.943 0.3852 0.6976 -0.1210 30169TIP3 H161406 7.311 6.347 10.959 0.3376 0.8785 1.0702 30169TIP3 H261407 7.237 6.436 10.862 -1.8221 -0.7081 1.1695 30170TIP3 OH261408 5.194 7.683 15.182 -0.0164 0.0114 -0.1574 30170TIP3 H161409 5.125 7.640 15.131 0.0833 -1.0771 0.5951 30170TIP3 H261410 5.147 7.725 15.255 0.0683 -0.3483 0.1051 30171TIP3 OH261411 8.796 9.963 13.531 -0.2096 0.0418 -0.4286 30171TIP3 H161412 8.760 9.922 13.453 0.0958 -0.0759 -0.5104 30171TIP3 H261413 8.809 9.891 13.592 1.2399 -0.1442 -0.9201 30172TIP3 OH261414 3.551 1.685 9.080 -0.0857 0.2752 0.3007 30172TIP3 H161415 3.578 1.623 9.148 0.3381 1.9787 1.7433 30172TIP3 H261416 3.578 1.644 8.998 -0.3177 -1.6886 1.1504 30173TIP3 OH261417 6.239 7.210 3.102 0.4804 -0.3600 0.3016 30173TIP3 H161418 6.266 7.132 3.055 0.4515 -2.4251 3.3951 30173TIP3 H261419 6.317 7.266 3.103 0.2340 0.2057 -2.7427 30174TIP3 OH261420 6.992 0.607 11.581 -0.0210 -0.4560 0.0497 30174TIP3 H161421 6.975 0.647 11.666 0.4561 0.2021 -0.1643 30174TIP3 H261422 6.918 0.547 11.568 0.0509 -0.7734 1.0508 30175TIP3 OH261423 11.110 0.136 2.114 -0.3095 0.1492 -0.5555 30175TIP3 H161424 11.073 0.162 2.198 1.3544 2.2596 -0.4150 30175TIP3 H261425 11.202 0.159 2.119 -0.1247 0.2133 -2.9066 30176TIP3 OH261426 1.533 2.061 12.360 0.3219 -0.7292 0.2515 30176TIP3 H161427 1.474 2.019 12.423 1.5349 -0.0962 1.8615 30176TIP3 H261428 1.582 2.125 12.412 0.4169 0.7916 -1.6082 30177TIP3 OH261429 4.279 6.801 1.736 0.2935 0.2580 -0.4653 30177TIP3 H161430 4.217 6.784 1.807 0.3318 0.2664 -0.4298 30177TIP3 H261431 4.358 6.755 1.762 0.1031 -0.2661 -0.8060 30178TIP3 OH261432 7.566 7.582 8.795 0.4773 -0.6285 -0.4419 30178TIP3 H161433 7.494 7.589 8.857 0.0412 -0.0409 -0.9969 30178TIP3 H261434 7.645 7.578 8.850 -0.0013 -2.0564 0.1887 30179TIP3 OH261435 6.274 5.249 4.057 -0.6506 0.4215 0.3071 30179TIP3 H161436 6.290 5.314 3.988 1.7996 -0.5845 -0.1853 30179TIP3 H261437 6.319 5.285 4.133 0.9421 -0.7535 -0.0400 30180TIP3 OH261438 8.319 9.858 4.555 0.2325 0.1565 -0.3783 30180TIP3 H161439 8.338 9.805 4.632 -0.6144 0.5627 0.1245 30180TIP3 H261440 8.299 9.945 4.590 0.3312 0.4794 -1.0951 30181TIP3 OH261441 4.122 10.739 12.896 -0.0412 -0.4073 -0.0936 30181TIP3 H161442 4.146 10.696 12.977 0.4668 0.7502 0.3961 30181TIP3 H261443 4.186 10.708 12.832 1.8072 1.3191 0.7973 30182TIP3 OH261444 11.903 7.113 11.927 0.0670 -0.0740 -0.0793 30182TIP3 H161445 11.852 7.101 11.847 -1.9459 -2.7691 1.4133 30182TIP3 H261446 11.988 7.074 11.908 0.5754 1.6692 -1.6437 30183TIP3 OH261447 11.436 3.604 3.201 -0.2608 -0.1692 -0.1036 30183TIP3 H161448 11.469 3.562 3.280 -0.9542 0.3797 0.4957 30183TIP3 H261449 11.504 3.667 3.177 0.1453 -0.6409 -0.1980 30184TIP3 OH261450 6.582 4.892 15.077 -0.2228 0.1866 -0.2132 30184TIP3 H161451 6.521 4.900 15.150 0.1568 -1.2360 0.2833 30184TIP3 H261452 6.541 4.830 15.017 -0.9142 1.9344 -1.6645 30185TIP3 OH261453 1.011 10.005 4.422 0.2528 0.2301 -0.3290 30185TIP3 H161454 1.050 10.018 4.336 0.9930 0.3673 0.0210 30185TIP3 H261455 1.085 9.993 4.481 -0.1060 2.4712 0.6981 30186TIP3 OH261456 2.037 0.166 1.367 -0.1285 0.4800 0.2698 30186TIP3 H161457 2.093 0.198 1.296 0.6894 -0.5154 0.4389 30186TIP3 H261458 2.080 0.196 1.447 0.9791 -1.4208 0.4584 30187TIP3 OH261459 3.354 7.810 11.845 0.5666 -0.0246 -0.6919 30187TIP3 H161460 3.333 7.775 11.759 -0.0067 0.4033 -0.7300 30187TIP3 H261461 3.422 7.752 11.879 -0.6529 -1.4456 -0.5626 30188TIP3 OH261462 10.808 7.046 3.575 0.8032 -0.3078 -0.6480 30188TIP3 H161463 10.721 7.042 3.617 1.1371 0.0420 0.1076 30188TIP3 H261464 10.831 7.139 3.577 2.4685 -0.6476 1.9409 30189TIP3 OH261465 9.220 2.249 14.236 0.2338 0.2375 -0.1195 30189TIP3 H161466 9.302 2.282 14.201 0.8303 1.0502 1.8827 30189TIP3 H261467 9.205 2.167 14.189 2.8713 -0.5986 0.3047 30190TIP3 OH261468 1.104 3.652 10.641 0.0668 -0.3876 -0.4505 30190TIP3 H161469 1.189 3.678 10.605 1.8911 -0.5562 3.1657 30190TIP3 H261470 1.087 3.565 10.604 1.5299 -0.3669 -1.2363 30191TIP3 OH261471 4.833 4.968 15.034 0.1985 0.3962 0.1562 30191TIP3 H161472 4.914 4.941 15.077 -0.2271 -0.2966 0.5431 30191TIP3 H261473 4.857 4.979 14.942 0.8761 0.8552 0.3795 30192TIP3 OH261474 5.383 8.170 0.521 -0.1536 -0.7999 0.6271 30192TIP3 H161475 5.314 8.170 0.454 -0.1050 1.5760 0.4879 30192TIP3 H261476 5.354 8.106 0.585 -1.1833 -1.7249 -0.7016 30193TIP3 OH261477 10.586 11.278 14.646 0.3671 0.3456 -0.3406 30193TIP3 H161478 10.626 11.192 14.628 0.0999 0.0604 0.3820 30193TIP3 H261479 10.635 11.311 14.721 0.2164 0.6595 -0.3813 30194TIP3 OH261480 0.119 8.340 11.176 -0.4896 0.1194 -0.0594 30194TIP3 H161481 0.087 8.381 11.256 -0.9194 -1.0068 0.3708 30194TIP3 H261482 0.059 8.371 11.108 -0.2712 0.8859 0.0821 30195TIP3 OH261483 11.725 0.459 10.526 0.4909 -0.3843 0.4203 30195TIP3 H161484 11.724 0.551 10.501 -0.0240 -0.0413 1.6157 30195TIP3 H261485 11.809 0.448 10.571 1.0186 -0.7729 -0.6354 30196TIP3 OH261486 3.243 0.617 1.382 0.2831 0.2505 -1.0029 30196TIP3 H161487 3.157 0.612 1.340 0.1056 -1.1571 -0.5139 30196TIP3 H261488 3.271 0.707 1.368 -1.6136 0.9717 -0.5176 30197TIP3 OH261489 0.702 8.925 5.168 -0.5708 0.2672 0.1880 30197TIP3 H161490 0.674 8.884 5.249 1.2578 1.3780 1.4795 30197TIP3 H261491 0.791 8.891 5.154 -0.9048 0.0039 -1.4345 30198TIP3 OH261492 4.036 4.156 2.314 0.3270 -0.4758 0.3364 30198TIP3 H161493 4.070 4.066 2.307 1.7636 0.0660 0.0571 30198TIP3 H261494 4.112 4.212 2.299 0.3197 0.8505 4.0965 30199TIP3 OH261495 10.881 2.206 5.378 -0.3369 0.2040 0.4164 30199TIP3 H161496 10.956 2.149 5.397 0.2403 0.3745 -1.1454 30199TIP3 H261497 10.815 2.182 5.444 0.5986 -0.8976 0.9968 30200TIP3 OH261498 6.312 8.741 0.830 0.2277 0.1161 0.6299 30200TIP3 H161499 6.372 8.809 0.859 0.1137 0.2416 0.5743 30200TIP3 H261500 6.319 8.742 0.734 1.3217 -0.9497 0.6863 30201TIP3 OH261501 5.155 2.284 11.664 0.2301 0.1339 -0.0105 30201TIP3 H161502 5.163 2.378 11.651 -0.8227 0.1586 -0.6567 30201TIP3 H261503 5.213 2.265 11.737 1.3261 1.0910 -0.5879 30202TIP3 OH261504 10.809 3.015 13.746 -0.1484 0.2497 -0.4230 30202TIP3 H161505 10.786 3.095 13.794 -0.3583 -0.0019 -0.1012 30202TIP3 H261506 10.730 2.962 13.747 -0.1914 0.2879 -1.1554 30203TIP3 OH261507 2.578 4.909 10.158 -0.5519 0.0537 -0.6778 30203TIP3 H161508 2.656 4.878 10.112 -0.5612 2.2053 -2.3244 30203TIP3 H261509 2.505 4.868 10.113 -0.4428 -1.0672 0.1296 30204TIP3 OH261510 7.378 9.910 0.058 0.3452 -0.1769 -0.1512 30204TIP3 H161511 7.416 9.997 0.068 1.5178 -0.8126 1.3893 30204TIP3 H261512 7.449 9.850 0.084 -1.0162 -1.5105 0.6245 30205TIP3 OH261513 2.139 1.077 13.587 -0.2814 -0.0381 -0.6670 30205TIP3 H161514 2.094 0.996 13.612 -0.4753 0.1132 -0.5193 30205TIP3 H261515 2.175 1.110 13.670 3.7867 -2.3253 -1.2694 30206TIP3 OH261516 8.048 5.881 3.483 0.3411 -0.1507 -0.1186 30206TIP3 H161517 8.015 5.919 3.402 -0.4791 -0.6112 -0.0129 30206TIP3 H261518 8.140 5.906 3.486 0.0819 0.9230 -0.5747 30207TIP3 OH261519 1.244 4.081 9.669 0.1234 0.0676 -0.0249 30207TIP3 H161520 1.239 4.150 9.735 -2.6370 0.5300 -0.5944 30207TIP3 H261521 1.163 4.032 9.680 0.5600 -1.1408 -1.7225 30208TIP3 OH261522 6.571 9.739 4.119 -0.0776 0.1602 0.3311 30208TIP3 H161523 6.522 9.820 4.134 0.8427 0.7066 0.4303 30208TIP3 H261524 6.616 9.722 4.202 -1.5848 -1.3972 0.8976 30209TIP3 OH261525 11.716 6.461 0.712 0.1499 0.1060 0.0647 30209TIP3 H161526 11.739 6.552 0.690 0.1817 -0.3051 -1.8084 30209TIP3 H261527 11.791 6.429 0.762 -0.2759 1.3667 1.5857 30210TIP3 OH261528 3.886 2.397 1.176 -0.0318 0.9008 -0.1383 30210TIP3 H161529 3.844 2.321 1.138 -1.3213 2.2839 -1.5974 30210TIP3 H261530 3.939 2.362 1.248 -2.0408 -1.1508 0.4547 30211TIP3 OH261531 2.535 9.719 11.477 0.4346 -0.5649 -0.2257 30211TIP3 H161532 2.581 9.699 11.395 0.4071 -1.0421 -0.1264 30211TIP3 H261533 2.516 9.633 11.516 -0.0744 -0.3616 -0.0083 30212TIP3 OH261534 11.752 4.869 3.635 0.1180 -0.0245 0.1769 30212TIP3 H161535 11.712 4.797 3.683 0.8198 0.3195 1.3290 30212TIP3 H261536 11.828 4.829 3.592 1.6661 0.3311 2.3957 30213TIP3 OH261537 1.259 6.821 10.753 -0.6850 -0.0399 -0.0548 30213TIP3 H161538 1.218 6.769 10.683 -0.7150 -0.7274 0.4616 30213TIP3 H261539 1.320 6.878 10.708 -0.6219 -0.5560 -0.6377 30214TIP3 OH261540 5.903 1.855 1.151 0.7988 0.5211 -0.0561 30214TIP3 H161541 5.910 1.760 1.155 -1.0907 0.3413 0.2178 30214TIP3 H261542 5.808 1.871 1.149 0.9272 2.4859 2.9899 30215TIP3 OH261543 8.417 5.121 2.564 -0.3175 0.4026 0.3822 30215TIP3 H161544 8.413 5.026 2.559 -1.5639 0.4876 -3.2000 30215TIP3 H261545 8.466 5.139 2.644 2.4512 -3.2571 -0.2489 30216TIP3 OH261546 1.805 5.935 11.631 0.0029 0.5059 -0.2135 30216TIP3 H161547 1.742 5.999 11.599 -0.0767 -0.1190 -1.3534 30216TIP3 H261548 1.890 5.971 11.605 -0.0591 0.0216 -1.1553 30217TIP3 OH261549 2.238 7.515 5.672 0.9282 0.0650 -0.0357 30217TIP3 H161550 2.158 7.526 5.724 1.1440 -1.5253 0.6944 30217TIP3 H261551 2.302 7.480 5.734 1.8543 0.2576 -0.8701 30218TIP3 OH261552 3.698 10.966 12.834 0.4048 -0.1490 -0.1626 30218TIP3 H161553 3.664 10.941 12.748 -0.7495 0.0923 0.2056 30218TIP3 H261554 3.786 11.000 12.816 -0.7521 2.3837 -1.6180 30219TIP3 OH261555 6.523 5.787 1.819 -0.2215 -0.1087 0.7546 30219TIP3 H161556 6.531 5.882 1.833 -0.1046 -0.3200 2.2328 30219TIP3 H261557 6.516 5.778 1.724 0.0130 1.3657 0.5698 30220TIP3 OH261558 6.721 12.001 4.583 0.2860 0.3769 -1.0943 30220TIP3 H161559 6.642 12.036 4.542 -0.2478 -0.0103 -0.4202 30220TIP3 H261560 6.720 12.037 4.671 -0.5354 -1.6572 -0.2138 30221TIP3 OH261561 1.055 6.077 12.210 0.5844 0.2320 0.4545 30221TIP3 H161562 1.011 6.041 12.287 0.3934 1.3239 0.8763 30221TIP3 H261563 1.095 6.001 12.167 -0.0146 -0.5011 1.1685 30222TIP3 OH261564 3.217 7.923 13.176 0.0648 -0.8285 -0.3570 30222TIP3 H161565 3.192 7.929 13.084 0.7362 -0.3816 -0.5187 30222TIP3 H261566 3.275 7.848 13.180 -1.5159 -2.0925 0.0853 30223TIP3 OH261567 4.479 9.069 1.058 -0.1739 0.1953 0.2636 30223TIP3 H161568 4.458 8.980 1.030 1.1577 -0.0139 -0.1116 30223TIP3 H261569 4.398 9.118 1.044 -0.0982 -0.3003 -2.3392 30224TIP3 OH261570 4.345 2.604 4.420 -0.4092 -0.3795 -0.3164 30224TIP3 H161571 4.363 2.543 4.349 -0.1158 -0.6636 0.0013 30224TIP3 H261572 4.405 2.579 4.490 -2.0669 -1.4373 0.8146 30225TIP3 OH261573 7.594 4.180 3.787 -0.0083 -0.2614 0.3818 30225TIP3 H161574 7.644 4.127 3.725 1.4370 1.4663 0.0050 30225TIP3 H261575 7.634 4.267 3.782 -2.7225 1.0894 0.4707 30226TIP3 OH261576 11.348 1.250 9.536 0.0661 -0.1557 -0.1996 30226TIP3 H161577 11.305 1.323 9.490 -0.6956 0.5011 1.4829 30226TIP3 H261578 11.280 1.183 9.543 0.6617 -0.9138 -1.4262 30227TIP3 OH261579 5.982 7.310 12.305 -0.4664 -0.2120 0.2876 30227TIP3 H161580 5.920 7.273 12.242 -0.7670 -0.8597 0.9434 30227TIP3 H261581 5.995 7.240 12.370 -0.0452 0.3764 0.8542 30228TIP3 OH261582 6.674 11.071 4.196 -0.1246 -0.7949 -0.3020 30228TIP3 H161583 6.606 11.031 4.142 0.3720 0.6523 -2.0918 30228TIP3 H261584 6.659 11.165 4.189 -0.6065 -0.4931 2.9213 30229TIP3 OH261585 0.200 9.490 9.671 -0.2089 -0.5217 0.5455 30229TIP3 H161586 0.186 9.501 9.577 2.0068 0.7405 0.2871 30229TIP3 H261587 0.279 9.436 9.678 1.1647 1.4664 1.5548 30230TIP3 OH261588 2.448 8.584 11.565 -0.1167 -0.7756 0.5529 30230TIP3 H161589 2.521 8.523 11.550 1.1183 0.9627 -0.9918 30230TIP3 H261590 2.383 8.559 11.499 0.6671 -0.0536 -0.5217 30231TIP3 OH261591 6.644 10.025 0.474 0.3523 -0.2880 0.2128 30231TIP3 H161592 6.613 10.070 0.552 -0.2753 -1.7284 0.8270 30231TIP3 H261593 6.713 9.967 0.504 1.0176 0.0973 -0.5310 30232TIP3 OH261594 4.646 8.735 0.624 0.0439 -0.2092 0.0223 30232TIP3 H161595 4.575 8.741 0.561 -2.8643 0.0372 3.0386 30232TIP3 H261596 4.674 8.644 0.621 2.4032 0.4111 -3.7778 30233TIP3 OH261597 9.115 3.095 0.964 0.4236 -0.6340 0.2634 30233TIP3 H161598 9.147 3.006 0.945 1.2253 -0.7534 1.9305 30233TIP3 H261599 9.137 3.108 1.057 -1.1980 0.6781 0.4967 30234TIP3 OH261600 9.410 6.484 3.833 -0.4552 0.2627 -0.3782 30234TIP3 H161601 9.433 6.576 3.851 -0.1010 0.2127 -0.5643 30234TIP3 H261602 9.365 6.487 3.749 -0.5464 0.2773 -0.3301 30235TIP3 OH261603 4.976 6.468 11.987 -0.2013 0.3724 -0.2160 30235TIP3 H161604 5.044 6.520 11.944 0.8059 -0.6910 0.0587 30235TIP3 H261605 5.018 6.384 12.005 -1.6028 -0.3163 -0.0675 30236TIP3 OH261606 3.960 10.746 1.052 0.0466 -0.1963 0.1680 30236TIP3 H161607 3.960 10.658 1.015 1.9798 0.1825 -0.9093 30236TIP3 H261608 3.873 10.757 1.089 -1.4363 -1.3531 -2.6357 30237TIP3 OH261609 7.964 0.182 11.933 0.0270 0.4324 0.4430 30237TIP3 H161610 7.916 0.198 12.014 1.5359 -1.4177 1.7852 30237TIP3 H261611 8.047 0.227 11.945 0.7994 -0.9912 0.5150 30238TIP3 OH261612 5.220 10.279 15.129 -0.0376 -0.4698 -0.1293 30238TIP3 H161613 5.307 10.261 15.164 -0.0578 -1.4352 -0.5219 30238TIP3 H261614 5.167 10.300 15.206 0.8035 1.3549 -0.0079 30239TIP3 OH261615 6.889 10.180 3.976 0.0229 -0.4401 -0.3851 30239TIP3 H161616 6.831 10.253 3.955 1.4846 0.7586 -0.3528 30239TIP3 H261617 6.899 10.184 4.071 0.2673 -0.5483 -0.4051 30240TIP3 OH261618 9.828 8.881 0.659 -0.0241 0.2337 0.1088 30240TIP3 H161619 9.768 8.882 0.733 1.3249 0.7437 1.2532 30240TIP3 H261620 9.897 8.819 0.685 1.5332 1.9236 0.2334 30241TIP3 OH261621 9.967 0.193 4.713 0.3482 0.0731 -0.1188 30241TIP3 H161622 10.017 0.138 4.652 1.3412 0.7935 0.0173 30241TIP3 H261623 9.879 0.195 4.677 0.9668 0.6858 -1.6920 30242TIP3 OH261624 11.854 2.656 13.180 0.6192 0.2246 0.9217 30242TIP3 H161625 11.889 2.573 13.214 1.6774 0.1755 -0.2109 30242TIP3 H261626 11.932 2.705 13.153 -0.1009 0.7895 -0.1759 30243TIP3 OH261627 2.199 11.251 4.809 0.0779 0.3682 -0.2733 30243TIP3 H161628 2.182 11.339 4.778 0.1355 0.4951 0.0481 30243TIP3 H261629 2.182 11.255 4.903 -0.5300 -0.1177 -0.3548 30244TIP3 OH261630 2.650 8.674 13.226 -0.3399 0.4100 -0.8681 30244TIP3 H161631 2.662 8.747 13.287 0.5677 2.4986 -3.3340 30244TIP3 H261632 2.569 8.694 13.180 -0.6926 -0.7971 -0.8111 30245TIP3 OH261633 6.230 2.020 13.283 0.2667 0.3295 -0.0451 30245TIP3 H161634 6.166 2.090 13.296 -0.6976 -0.7793 1.4951 30245TIP3 H261635 6.180 1.939 13.292 2.1459 -0.6675 3.5163 30246TIP3 OH261636 6.281 4.928 14.036 0.7548 0.2099 -0.1894 30246TIP3 H161637 6.302 4.988 14.107 -1.9543 2.4271 -1.0479 30246TIP3 H261638 6.343 4.951 13.966 1.2168 0.4092 0.2827 30247TIP3 OH261639 1.743 2.693 11.388 0.2084 -0.0381 -0.4614 30247TIP3 H161640 1.668 2.707 11.445 0.6363 -1.1670 0.4313 30247TIP3 H261641 1.801 2.767 11.405 0.1110 -0.1124 0.2319 30248TIP3 OH261642 9.546 6.554 11.891 -0.2732 -0.1085 0.5871 30248TIP3 H161643 9.470 6.522 11.939 -1.0912 1.1076 0.1900 30248TIP3 H261644 9.587 6.617 11.950 0.4607 -0.8118 0.8228 30249TIP3 OH261645 4.153 2.704 11.725 0.3952 -0.0397 0.3009 30249TIP3 H161646 4.082 2.640 11.719 -0.4033 0.7070 1.4561 30249TIP3 H261647 4.141 2.746 11.810 2.6728 -0.3969 0.8628 30250TIP3 OH261648 1.885 8.889 10.306 -0.0422 0.1066 -0.0609 30250TIP3 H161649 1.879 8.793 10.301 0.7979 0.0318 0.1989 30250TIP3 H261650 1.941 8.913 10.232 1.8561 0.1493 1.3057 30251TIP3 OH261651 1.285 3.827 1.923 -0.5267 -0.5830 0.6079 30251TIP3 H161652 1.239 3.900 1.963 -0.9069 -1.0946 1.1091 30251TIP3 H261653 1.369 3.864 1.896 -1.2094 0.3457 -0.2953 30252TIP3 OH261654 1.081 0.620 11.815 0.5701 -0.0025 0.1283 30252TIP3 H161655 1.157 0.651 11.865 0.4682 -1.2051 1.1015 30252TIP3 H261656 1.119 0.570 11.743 0.7186 -0.2938 0.4025 30253TIP3 OH261657 11.727 9.524 10.449 0.0108 -1.0357 0.5630 30253TIP3 H161658 11.639 9.488 10.451 -1.4391 1.9902 -0.9962 30253TIP3 H261659 11.760 9.503 10.362 -1.2844 1.9681 -0.7904 30254TIP3 OH261660 3.012 8.640 5.306 0.5509 0.0399 0.0600 30254TIP3 H161661 3.102 8.614 5.289 0.7389 0.7181 -0.0038 30254TIP3 H261662 2.960 8.562 5.284 1.3172 -1.3338 2.7077 30255TIP3 OH261663 1.354 10.173 15.114 -0.0034 0.6709 -0.3801 30255TIP3 H161664 1.342 10.259 15.155 -0.2124 0.7716 -0.6473 30255TIP3 H261665 1.268 10.132 15.119 0.5322 -0.3261 1.5147 30256TIP3 OH261666 8.173 3.097 13.165 0.2226 -0.2001 -0.2886 30256TIP3 H161667 8.164 3.073 13.257 1.1259 -2.5596 -0.7448 30256TIP3 H261668 8.268 3.095 13.148 0.0933 0.4441 -1.2382 30257TIP3 OH261669 10.062 8.707 12.809 0.5847 -0.0250 0.1733 30257TIP3 H161670 10.144 8.757 12.809 0.7562 -0.2983 0.0024 30257TIP3 H261671 10.011 8.742 12.881 -0.0619 1.6458 -1.0335 30258TIP3 OH261672 6.534 2.443 10.658 0.0588 0.1375 -0.0889 30258TIP3 H161673 6.555 2.407 10.571 3.6315 -1.4921 1.2439 30258TIP3 H261674 6.615 2.433 10.708 -0.9626 3.6082 2.6804 30259TIP3 OH261675 5.415 5.375 4.440 0.2796 -1.0301 0.0749 30259TIP3 H161676 5.340 5.413 4.485 0.6734 0.1921 -0.2565 30259TIP3 H261677 5.467 5.334 4.510 0.4967 0.1803 0.6447 30260TIP3 OH261678 8.970 7.272 4.144 0.2069 -0.7981 0.5473 30260TIP3 H161679 8.955 7.200 4.204 -0.8234 -0.6874 0.4396 30260TIP3 H261680 8.949 7.237 4.058 -1.1356 -0.1579 0.5825 30261TIP3 OH261681 9.350 9.095 5.656 -0.0715 0.1681 -0.3040 30261TIP3 H161682 9.313 9.154 5.722 -2.1482 -0.2815 -0.9927 30261TIP3 H261683 9.276 9.072 5.600 1.0993 -1.5254 -1.2474 30262TIP3 OH261684 11.926 1.709 1.001 -0.4557 -0.5250 0.7456 30262TIP3 H161685 11.848 1.666 1.037 0.0921 -1.3436 0.9975 30262TIP3 H261686 11.895 1.795 0.973 -1.5226 -0.9508 0.5421 30263TIP3 OH261687 1.729 4.952 15.095 -0.2476 0.0937 -0.3256 30263TIP3 H161688 1.688 4.888 15.037 -0.3831 -0.1178 0.0035 30263TIP3 H261689 1.682 5.034 15.077 -1.4134 -0.3229 0.6609 30264TIP3 OH261690 8.385 8.639 15.026 -0.6227 -0.2534 -0.3276 30264TIP3 H161691 8.318 8.629 14.958 -1.6647 2.7720 0.0972 30264TIP3 H261692 8.382 8.732 15.049 1.4609 -0.6707 2.0747 30265TIP3 OH261693 2.512 2.655 1.139 -0.5279 -0.3685 -0.5816 30265TIP3 H161694 2.576 2.589 1.166 -0.3319 1.1663 3.3843 30265TIP3 H261695 2.565 2.724 1.100 0.3699 0.7065 2.2973 30266TIP3 OH261696 8.172 6.067 4.445 0.1207 0.2483 -0.0429 30266TIP3 H161697 8.235 6.037 4.380 1.0660 -1.3784 1.5295 30266TIP3 H261698 8.225 6.081 4.524 -1.3266 -0.0860 1.0232 30267TIP3 OH261699 7.515 6.360 1.347 -0.2831 -0.0399 -0.3823 30267TIP3 H161700 7.602 6.398 1.364 -1.6486 2.9974 0.4398 30267TIP3 H261701 7.508 6.360 1.251 0.8974 -1.1377 -0.5062 30268TIP3 OH261702 7.643 1.269 11.548 0.1690 0.1042 0.1224 30268TIP3 H161703 7.731 1.306 11.555 -0.5776 2.1761 -0.4872 30268TIP3 H261704 7.644 1.219 11.467 0.7147 0.3381 -0.0183 30269TIP3 OH261705 1.924 8.657 10.780 0.2209 -0.8942 -0.4549 30269TIP3 H161706 1.985 8.597 10.823 -0.1777 -0.8609 0.1717 30269TIP3 H261707 1.979 8.713 10.725 1.1523 0.9823 2.1633 30270TIP3 OH261708 2.617 2.232 5.514 -0.1284 -0.4445 0.2375 30270TIP3 H161709 2.664 2.274 5.587 -0.5339 1.0316 -0.3214 30270TIP3 H261710 2.600 2.143 5.545 1.2733 -0.3949 1.2378 30271TIP3 OH261711 3.408 6.780 14.631 0.2055 -0.1891 0.5395 30271TIP3 H161712 3.436 6.843 14.698 -2.1714 -0.7996 2.2694 30271TIP3 H261713 3.313 6.787 14.631 0.0702 0.6072 -3.7405 30272TIP3 OH261714 10.491 3.769 4.998 -0.4426 0.6456 -0.1548 30272TIP3 H161715 10.497 3.693 5.055 -0.3701 1.0594 0.4041 30272TIP3 H261716 10.410 3.756 4.949 -2.1537 1.6597 2.1519 30273TIP3 OH261717 6.390 10.463 2.599 1.0845 -0.2649 -0.5421 30273TIP3 H161718 6.298 10.487 2.585 1.3770 1.6922 0.5133 30273TIP3 H261719 6.438 10.545 2.583 2.2629 -0.1981 2.5911 30274TIP3 OH261720 0.515 10.677 4.479 -0.1406 0.1038 0.4846 30274TIP3 H161721 0.566 10.610 4.434 -1.7856 -2.8922 2.6917 30274TIP3 H261722 0.578 10.744 4.501 2.5733 -2.5461 1.4847 30275TIP3 OH261723 9.596 11.670 0.655 0.0548 -0.5320 -0.5827 30275TIP3 H161724 9.683 11.676 0.616 -0.2924 -1.1951 -1.4879 30275TIP3 H261725 9.540 11.637 0.585 -0.9682 0.0397 -0.0633 30276TIP3 OH261726 5.938 0.016 11.309 0.3289 0.2860 -0.2443 30276TIP3 H161727 5.930 0.010 11.214 1.9364 -0.6416 -0.3494 30276TIP3 H261728 5.924 12.051 11.340 -0.2062 0.5902 0.4094 30277TIP3 OH261729 7.790 4.272 14.183 -0.0213 -0.4624 -0.3303 30277TIP3 H161730 7.867 4.217 14.195 -0.1234 -1.0041 -1.9242 30277TIP3 H261731 7.825 4.359 14.164 0.1471 -0.1036 1.4792 30278TIP3 OH261732 1.613 6.755 15.017 0.3065 -0.4177 -0.4497 30278TIP3 H161733 1.607 6.706 15.098 -0.2139 -0.8513 -0.7410 30278TIP3 H261734 1.707 6.768 15.002 0.3862 1.2085 1.1249 30279TIP3 OH261735 1.124 8.614 11.696 0.6562 -0.1250 -0.3282 30279TIP3 H161736 1.128 8.609 11.792 -0.1507 1.1323 -0.2054 30279TIP3 H261737 1.128 8.708 11.677 -1.2862 -0.2081 -1.4075 30280TIP3 OH261738 11.120 0.582 4.047 0.4600 -0.6311 0.2508 30280TIP3 H161739 11.097 0.640 4.120 1.8500 1.8144 -1.1267 30280TIP3 H261740 11.136 0.498 4.089 2.4696 0.9565 3.0537 30281TIP3 OH261741 2.068 10.454 1.899 0.0108 -0.6504 -0.2949 30281TIP3 H161742 2.128 10.516 1.940 1.3194 -0.5854 -2.1540 30281TIP3 H261743 2.097 10.368 1.930 -1.1116 -0.4695 1.4161 30282TIP3 OH261744 5.633 5.538 1.065 -0.6199 -0.0474 -0.3155 30282TIP3 H161745 5.584 5.557 1.145 1.7304 -1.4933 1.6182 30282TIP3 H261746 5.669 5.623 1.038 -1.1952 0.4076 0.3044 30283TIP3 OH261747 0.313 1.894 12.312 -0.1933 -0.6398 -0.4373 30283TIP3 H161748 0.399 1.856 12.328 -0.4713 -0.6904 1.1203 30283TIP3 H261749 0.306 1.966 12.375 -1.9721 -1.7838 0.7938 30284TIP3 OH261750 10.366 11.541 9.272 0.2303 -0.2887 0.1010 30284TIP3 H161751 10.316 11.623 9.270 1.1109 0.2561 -1.4056 30284TIP3 H261752 10.307 11.475 9.236 0.0006 -0.0221 -0.0101 30285TIP3 OH261753 4.973 5.309 1.316 1.0062 0.3199 -0.2282 30285TIP3 H161754 5.049 5.330 1.262 0.6261 -1.1982 -1.4474 30285TIP3 H261755 4.909 5.377 1.294 1.4046 0.6006 -0.5319 30286TIP3 OH261756 8.919 0.530 0.784 0.1904 0.2819 0.2213 30286TIP3 H161757 8.879 0.475 0.851 -0.6048 -0.9346 -1.1983 30286TIP3 H261758 8.853 0.597 0.766 -0.1707 -0.1966 -0.2828 30287TIP3 OH261759 10.511 3.259 13.023 -0.5478 -0.0082 0.3766 30287TIP3 H161760 10.470 3.173 13.030 -0.7705 0.1946 1.7480 30287TIP3 H261761 10.605 3.241 13.030 -0.6046 -0.1279 0.8884 30288TIP3 OH261762 8.626 2.632 3.770 0.0724 0.3841 0.0802 30288TIP3 H161763 8.637 2.680 3.689 -2.7114 -0.3136 -0.8296 30288TIP3 H261764 8.712 2.634 3.812 1.5116 1.0275 -2.7090 30289TIP3 OH261765 4.230 9.651 14.615 0.6319 0.1814 0.3408 30289TIP3 H161766 4.139 9.641 14.641 0.0251 -1.0772 -2.0133 30289TIP3 H261767 4.247 9.745 14.626 -0.7540 0.3500 1.3374 30290TIP3 OH261768 8.303 10.392 3.252 -0.0611 -0.4459 0.5857 30290TIP3 H161769 8.279 10.399 3.344 0.6289 1.3643 0.6755 30290TIP3 H261770 8.394 10.364 3.253 0.2069 0.3777 0.5105 30291TIP3 OH261771 10.962 0.554 4.755 -0.3771 0.1765 -0.1928 30291TIP3 H161772 10.943 0.538 4.848 -0.3985 -0.8752 -0.3665 30291TIP3 H261773 10.877 0.547 4.712 -0.2490 -0.1077 -0.3951 30292TIP3 OH261774 10.101 2.573 3.786 0.0909 0.8262 0.2017 30292TIP3 H161775 10.170 2.555 3.850 0.1572 -0.7005 -0.2485 30292TIP3 H261776 10.026 2.599 3.839 -0.1227 -1.2767 1.0248 30293TIP3 OH261777 9.599 10.625 12.793 0.0422 0.4026 0.0534 30293TIP3 H161778 9.665 10.683 12.832 -0.2499 0.6077 0.2478 30293TIP3 H261779 9.638 10.596 12.711 0.6714 -0.0404 0.4970 30294TIP3 OH261780 10.275 3.733 3.815 -0.3836 -0.1057 -0.2132 30294TIP3 H161781 10.197 3.685 3.842 1.0401 -0.7359 3.2080 30294TIP3 H261782 10.342 3.665 3.802 0.1879 0.5767 -0.9344 30295TIP3 OH261783 1.089 0.694 5.201 0.4149 -0.2435 -0.1965 30295TIP3 H161784 0.997 0.669 5.213 -0.3068 2.1861 -0.1621 30295TIP3 H261785 1.116 0.647 5.122 -0.9092 -0.8476 -0.3283 30296TIP3 OH261786 1.711 7.260 10.535 0.2714 0.2733 -1.0176 30296TIP3 H161787 1.787 7.203 10.524 -0.2800 -1.2632 2.1618 30296TIP3 H261788 1.639 7.212 10.493 0.3622 0.0335 -0.8987 30297TIP3 OH261789 2.179 0.715 14.276 -0.0652 0.1008 0.3181 30297TIP3 H161790 2.169 0.705 14.181 1.5009 0.6986 0.0527 30297TIP3 H261791 2.260 0.668 14.296 -0.4836 -0.1758 1.3976 30298TIP3 OH261792 4.573 10.464 11.005 0.2725 -0.3230 0.7451 30298TIP3 H161793 4.603 10.417 10.927 -0.3017 -0.6361 0.7064 30298TIP3 H261794 4.518 10.534 10.971 1.4429 0.6466 0.7819 30299TIP3 OH261795 2.882 6.454 14.630 0.2040 0.1675 0.5687 30299TIP3 H161796 2.809 6.404 14.595 -0.9894 1.3855 1.2431 30299TIP3 H261797 2.952 6.442 14.565 -0.5058 -1.1737 0.0134 30300TIP3 OH261798 4.111 2.133 12.997 0.2651 0.3656 0.0021 30300TIP3 H161799 4.037 2.079 12.969 0.6817 0.2754 -0.9377 30300TIP3 H261800 4.075 2.188 13.067 -0.7690 0.5127 -0.6245 30301TIP3 OH261801 2.097 1.567 10.320 0.3842 -0.5172 0.0599 30301TIP3 H161802 2.107 1.585 10.413 0.9432 -2.7245 0.5017 30301TIP3 H261803 2.184 1.538 10.292 0.4440 0.9315 -1.3809 30302TIP3 OH261804 11.919 5.371 13.660 -0.3120 0.3171 -0.0402 30302TIP3 H161805 11.893 5.426 13.734 0.1120 -0.8155 0.9768 30302TIP3 H261806 11.836 5.342 13.622 -0.6225 2.9296 -1.6659 30303TIP3 OH261807 2.502 11.860 15.166 0.0827 -0.5054 0.0647 30303TIP3 H161808 2.513 11.886 15.074 1.0721 -0.8854 0.0609 30303TIP3 H261809 2.591 11.849 15.198 -0.2165 0.7787 1.4250 30304TIP3 OH261810 0.669 7.638 5.527 -0.2470 -0.3295 -0.1259 30304TIP3 H161811 0.672 7.658 5.621 0.5890 0.1886 -0.2570 30304TIP3 H261812 0.699 7.547 5.522 -1.8551 -0.9036 0.2509 30305TIP3 OH261813 4.834 8.218 5.008 0.2351 -0.2795 0.1706 30305TIP3 H161814 4.739 8.219 5.015 -0.0576 -0.6768 -2.5740 30305TIP3 H261815 4.856 8.299 4.963 1.2393 -0.0739 0.9927 30306TIP3 OH261816 6.194 9.984 15.247 -0.1641 -0.0686 -0.4527 30306TIP3 H161817 6.219 9.939 15.328 -0.7977 0.5046 0.0762 30306TIP3 H261818 6.208 9.919 15.178 2.5315 0.1578 -0.1967 30307TIP3 OH261819 2.996 10.555 3.884 0.8646 0.2885 0.3612 30307TIP3 H161820 3.037 10.627 3.931 1.7981 0.2562 -0.3720 30307TIP3 H261821 3.017 10.571 3.792 -0.0769 -0.1853 0.0540 30308TIP3 OH261822 8.350 11.707 13.595 0.2015 -0.0257 0.4273 30308TIP3 H161823 8.404 11.786 13.599 1.4778 -0.8237 -0.2489 30308TIP3 H261824 8.413 11.635 13.592 -0.8708 -1.2798 3.4511 30309TIP3 OH261825 11.603 7.638 5.412 0.5888 -0.8564 -0.5826 30309TIP3 H161826 11.684 7.658 5.459 -0.2318 -0.4863 0.7339 30309TIP3 H261827 11.551 7.587 5.474 -1.8230 2.2822 0.2388 30310TIP3 OH261828 10.623 0.889 4.412 0.5910 -0.2827 0.5984 30310TIP3 H161829 10.689 0.888 4.482 -1.5116 0.6152 2.7082 30310TIP3 H261830 10.581 0.804 4.417 1.3978 -0.7772 -0.6113 30311TIP3 OH261831 2.697 8.618 11.329 0.2178 -0.2746 -0.0194 30311TIP3 H161832 2.667 8.599 11.240 -2.4665 0.2562 0.7051 30311TIP3 H261833 2.670 8.541 11.379 0.3546 0.0912 0.6152 30312TIP3 OH261834 10.574 6.393 11.889 -0.0857 0.0039 0.3428 30312TIP3 H161835 10.510 6.420 11.824 -0.0932 0.2793 0.4615 30312TIP3 H261836 10.535 6.418 11.973 0.0534 -0.0774 0.4330 30313TIP3 OH261837 3.347 9.727 15.441 0.3802 0.1562 0.1938 30313TIP3 H161838 3.256 9.709 0.005 -0.3296 2.0611 -0.8037 30313TIP3 H261839 3.360 9.678 15.360 0.1569 0.0697 0.2087 30314TIP3 OH261840 9.638 0.702 3.210 -0.3636 -0.4637 -0.3790 30314TIP3 H161841 9.670 0.776 3.263 0.1934 0.8706 -2.4804 30314TIP3 H261842 9.548 0.689 3.240 -1.4729 2.9275 -1.7426 30315TIP3 OH261843 11.968 11.472 2.070 -0.4594 -0.0085 0.2107 30315TIP3 H161844 11.963 11.391 2.021 -0.0842 0.4183 -0.5499 30315TIP3 H261845 11.958 11.445 2.162 2.3294 -1.2648 0.2530 30316TIP3 OH261846 0.636 11.422 5.727 0.7243 -1.0814 0.2419 30316TIP3 H161847 0.543 11.400 5.725 0.2592 0.0198 3.7269 30316TIP3 H261848 0.667 11.392 5.812 2.7582 1.4872 0.5456 30317TIP3 OH261849 2.883 0.086 0.291 0.6757 0.2529 -0.1087 30317TIP3 H161850 2.954 0.151 0.294 0.0474 0.9715 -0.4454 30317TIP3 H261851 2.803 0.138 0.301 0.2354 -0.6597 1.5121 30318TIP3 OH261852 10.356 11.480 3.054 0.1212 0.7611 0.0790 30318TIP3 H161853 10.399 11.511 3.135 0.2909 -1.2285 0.7995 30318TIP3 H261854 10.404 11.401 3.031 1.0304 2.0529 -2.8677 30319TIP3 OH261855 11.301 5.435 1.277 0.0740 0.4663 0.2758 30319TIP3 H161856 11.379 5.409 1.227 -0.4992 -1.1383 0.1564 30319TIP3 H261857 11.234 5.452 1.210 -0.4209 -0.7703 0.4220 30320TIP3 OH261858 10.733 3.117 1.322 0.0914 -0.3045 0.2899 30320TIP3 H161859 10.772 3.030 1.309 3.8102 1.3602 -1.1731 30320TIP3 H261860 10.742 3.132 1.416 1.4403 -0.7118 0.2507 30321TIP3 OH261861 10.637 11.468 4.672 -0.2595 0.0824 -0.2454 30321TIP3 H161862 10.656 11.396 4.732 0.5448 1.1962 0.9195 30321TIP3 H261863 10.655 11.433 4.585 -1.6633 -1.6610 0.1144 30322TIP3 OH261864 6.212 1.878 2.455 0.1400 0.6005 0.5339 30322TIP3 H161865 6.238 1.948 2.395 1.5924 1.5226 2.1262 30322TIP3 H261866 6.263 1.802 2.427 0.0327 0.7286 -0.0140 30323TIP3 OH261867 3.081 4.349 11.466 0.0293 -0.0434 -0.1327 30323TIP3 H161868 3.066 4.430 11.416 -1.8616 -0.5862 -0.5216 30323TIP3 H261869 3.068 4.279 11.402 0.8400 -0.6914 0.3973 30324TIP3 OH261870 10.177 0.827 2.643 0.1679 0.4041 -0.3877 30324TIP3 H161871 10.154 0.861 2.557 1.3948 0.8327 -0.5660 30324TIP3 H261872 10.167 0.732 2.635 1.1646 0.3616 -1.3039 30325TIP3 OH261873 0.333 0.013 3.649 0.1989 -0.1483 0.2353 30325TIP3 H161874 0.287 12.068 3.601 -0.1038 -0.8623 1.5245 30325TIP3 H261875 0.417 12.097 3.671 -0.2425 -0.3791 1.5816 30326TIP3 OH261876 6.851 6.795 5.121 -0.6752 0.2954 -0.0795 30326TIP3 H161877 6.866 6.703 5.099 -3.3028 -0.2936 0.2561 30326TIP3 H261878 6.842 6.795 5.217 -0.5860 0.9299 -0.0661 30327TIP3 OH261879 9.156 11.028 8.652 -0.7305 -0.1485 0.2136 30327TIP3 H161880 9.251 11.021 8.654 -0.6137 1.3298 0.8314 30327TIP3 H261881 9.126 10.937 8.647 0.7041 -0.6132 -0.6413 30328TIP3 OH261882 11.552 11.402 10.545 -0.0702 0.1095 1.1689 30328TIP3 H161883 11.616 11.343 10.583 -0.6030 -1.7118 -0.5973 30328TIP3 H261884 11.482 11.408 10.611 -0.0305 -1.3062 1.3678 30329TIP3 OH261885 3.741 5.907 14.362 -0.1614 -0.0063 -0.0310 30329TIP3 H161886 3.731 5.940 14.272 1.0242 -1.1614 -0.6164 30329TIP3 H261887 3.814 5.845 14.357 -0.3198 -0.3778 1.6665 30330TIP3 OH261888 5.128 10.025 3.973 0.1882 -0.4141 -0.2950 30330TIP3 H161889 5.100 9.937 3.946 0.4092 -0.0221 -1.9465 30330TIP3 H261890 5.222 10.016 3.990 -0.0771 -0.8079 1.0370 30331TIP3 OH261891 10.251 6.900 13.489 -0.0413 -0.0745 -0.0557 30331TIP3 H161892 10.297 6.956 13.552 -1.4635 0.6074 0.4127 30331TIP3 H261893 10.166 6.883 13.529 0.0762 -1.9882 -0.5306 30332TIP3 OH261894 0.245 1.864 13.394 -0.3206 0.0592 -0.0266 30332TIP3 H161895 0.287 1.947 13.368 -0.5721 0.5134 0.9636 30332TIP3 H261896 0.312 1.818 13.445 -0.9982 0.8417 1.6645 30333TIP3 OH261897 6.331 11.914 12.480 0.5668 0.1784 -0.7360 30333TIP3 H161898 6.326 11.962 12.563 0.8150 -1.0212 -0.0091 30333TIP3 H261899 6.255 11.856 12.482 0.5808 0.1351 -1.3537 30334TIP3 OH261900 10.394 3.134 11.111 -0.8974 -0.5938 -0.5747 30334TIP3 H161901 10.441 3.154 11.029 -0.7037 -2.2221 -0.9032 30334TIP3 H261902 10.325 3.200 11.116 0.1122 0.5551 -1.1825 30335TIP3 OH261903 3.434 5.798 0.102 -0.2119 0.2757 -0.7612 30335TIP3 H161904 3.429 5.876 0.047 -3.0317 0.8849 0.2142 30335TIP3 H261905 3.401 5.827 0.187 -1.7067 -2.0494 -0.4822 30336TIP3 OH261906 6.992 0.936 4.808 -0.3543 -0.0468 -0.6360 30336TIP3 H161907 7.067 0.885 4.778 0.7224 1.0344 0.1419 30336TIP3 H261908 7.018 1.027 4.798 -1.7344 0.3607 -0.7475 30337TIP3 OH261909 8.734 1.417 0.898 0.1884 0.0324 0.0694 30337TIP3 H161910 8.826 1.419 0.873 0.0509 0.4887 -0.4291 30337TIP3 H261911 8.723 1.489 0.960 0.0041 0.4887 -0.4842 30338TIP3 OH261912 8.018 7.914 12.845 -0.0923 -0.1393 -0.3315 30338TIP3 H161913 8.108 7.881 12.846 0.6383 1.6833 -0.6611 30338TIP3 H261914 8.011 7.964 12.927 -0.1685 1.2193 -1.1366 30339TIP3 OH261915 6.274 5.337 2.814 -0.0231 -0.1287 0.0083 30339TIP3 H161916 6.253 5.429 2.805 -0.7036 -0.3275 -0.5178 30339TIP3 H261917 6.199 5.299 2.859 0.1386 -0.4677 -0.0025 30340TIP3 OH261918 2.913 9.965 14.676 -0.3772 -0.3941 0.0605 30340TIP3 H161919 2.823 9.949 14.704 0.2383 -1.7558 1.3617 30340TIP3 H261920 2.905 9.984 14.582 -1.7922 -3.0643 -0.4520 30341TIP3 OH261921 9.989 0.908 13.567 0.1321 0.1823 -0.1380 30341TIP3 H161922 9.902 0.871 13.581 -0.3366 1.1318 -0.4848 30341TIP3 H261923 10.049 0.838 13.594 -0.6713 0.6168 3.2511 30342TIP3 OH261924 4.028 10.697 12.541 0.3158 0.1847 -0.2542 30342TIP3 H161925 4.015 10.625 12.604 2.1811 -0.7354 -0.8521 30342TIP3 H261926 4.088 10.757 12.586 0.1438 0.4925 -0.4338 30343TIP3 OH261927 10.846 0.625 14.513 -0.2480 -0.3817 -0.1495 30343TIP3 H161928 10.809 0.544 14.478 -0.3948 0.4257 -2.0119 30343TIP3 H261929 10.931 0.600 14.549 -1.3609 -1.7767 1.7055 30344TIP3 OH261930 10.282 12.030 13.439 0.1690 -0.1395 0.2906 30344TIP3 H161931 10.262 11.937 13.450 1.8200 -0.6177 -0.4136 30344TIP3 H261932 10.377 12.035 13.450 -0.0971 1.8194 2.4482 30345TIP3 OH261933 6.139 5.298 5.032 0.1706 -0.2931 0.6486 30345TIP3 H161934 6.064 5.312 4.974 2.4860 -1.8251 -3.1014 30345TIP3 H261935 6.182 5.383 5.036 1.2693 -0.6107 -2.1041 30346TIP3 OH261936 2.138 8.075 10.426 0.6583 0.5253 -0.7486 30346TIP3 H161937 2.083 8.005 10.391 1.9519 -0.9710 0.0419 30346TIP3 H261938 2.201 8.093 10.356 0.8917 0.2464 -0.6107 30347TIP3 OH261939 8.704 9.924 2.245 -0.5261 0.3984 -0.2115 30347TIP3 H161940 8.656 9.845 2.273 0.5841 -0.7395 -1.3628 30347TIP3 H261941 8.713 9.976 2.324 -0.7052 -0.9677 0.7449 30348TIP3 OH261942 2.678 1.153 15.217 -0.2057 -0.6573 0.1797 30348TIP3 H161943 2.733 1.115 15.286 0.3839 -1.4791 -0.7177 30348TIP3 H261944 2.588 1.130 15.242 0.0081 -1.0281 0.6210 30349TIP3 OH261945 4.695 4.670 11.781 0.1344 0.2700 0.2779 30349TIP3 H161946 4.781 4.711 11.779 0.8036 -1.0883 -0.0140 30349TIP3 H261947 4.707 4.591 11.833 -1.2720 0.7420 1.3817 30350TIP3 OH261948 5.087 1.413 13.310 0.1092 -0.4991 0.1384 30350TIP3 H161949 5.148 1.445 13.243 -0.9459 0.0281 -0.6073 30350TIP3 H261950 5.116 1.455 13.391 0.5097 0.0583 -0.2814 30351TIP3 OH261951 9.211 2.643 14.468 -0.5240 0.2052 0.0161 30351TIP3 H161952 9.177 2.582 14.403 0.7479 -0.2823 -0.2211 30351TIP3 H261953 9.306 2.627 14.469 -0.3468 1.1870 0.9734 30352TIP3 OH261954 1.122 5.630 3.986 0.1165 -0.1238 -0.2807 30352TIP3 H161955 1.055 5.585 3.934 -0.4589 1.1197 -0.6351 30352TIP3 H261956 1.144 5.567 4.055 -0.0442 -1.2910 -1.2495 30353TIP3 OH261957 6.769 7.749 12.894 0.0437 -0.1976 -0.3023 30353TIP3 H161958 6.696 7.715 12.946 0.4414 -1.9848 -0.8200 30353TIP3 H261959 6.734 7.826 12.851 -1.9241 -1.5983 -1.3703 30354TIP3 OH261960 8.905 2.237 11.013 0.0524 -0.4377 -0.3648 30354TIP3 H161961 8.873 2.215 11.101 0.2324 -0.6245 -0.3465 30354TIP3 H261962 8.882 2.162 10.960 2.2202 -1.4823 0.0609 30355TIP3 OH261963 5.045 0.298 13.832 0.1277 -0.0478 0.1784 30355TIP3 H161964 5.140 0.302 13.842 0.2100 0.4269 -0.7376 30355TIP3 H261965 5.019 0.386 13.805 -0.5229 -0.2721 0.0421 30356TIP3 OH261966 2.692 2.106 3.054 0.5253 -0.0035 0.4041 30356TIP3 H161967 2.706 2.041 3.124 -0.0238 -0.5466 0.0189 30356TIP3 H261968 2.599 2.100 3.034 0.2655 1.5753 0.9909 30357TIP3 OH261969 9.167 6.468 14.371 0.7315 -0.0236 -0.2781 30357TIP3 H161970 9.211 6.483 14.288 1.2881 0.4324 0.0936 30357TIP3 H261971 9.155 6.555 14.409 -0.1194 -0.1688 -0.1769 30358TIP3 OH261972 8.648 2.816 15.101 -0.4745 -0.0051 0.1273 30358TIP3 H161973 8.711 2.794 15.169 -1.0317 1.3529 1.1201 30358TIP3 H261974 8.698 2.811 15.019 0.7270 0.3097 0.8149 30359TIP3 OH261975 11.025 1.638 2.770 0.0097 -0.2683 -0.3033 30359TIP3 H161976 10.983 1.680 2.845 0.3897 -1.4068 0.5888 30359TIP3 H261977 10.985 1.551 2.766 2.2772 -1.4558 0.6820 30360TIP3 OH261978 5.110 0.071 2.060 -0.0311 -0.1527 0.7051 30360TIP3 H161979 5.046 0.013 2.101 -1.0004 -0.6923 -1.3778 30360TIP3 H261980 5.173 0.011 2.020 -0.8446 0.1620 -1.1643 30361TIP3 OH261981 8.063 4.699 2.063 -0.8199 -0.3177 0.2374 30361TIP3 H161982 8.038 4.791 2.067 0.0342 -0.0316 -0.6728 30361TIP3 H261983 7.984 4.651 2.088 -1.2908 0.6512 0.6451 30362TIP3 OH261984 10.732 6.050 4.224 -0.4656 0.3254 0.0103 30362TIP3 H161985 10.648 6.045 4.270 -0.0489 0.8952 0.8567 30362TIP3 H261986 10.748 5.960 4.194 -1.3506 0.2026 -0.1332 30363TIP3 OH261987 10.821 7.021 13.060 0.0957 -0.5604 -0.1185 30363TIP3 H161988 10.884 7.069 13.114 1.3464 -0.6392 -1.4325 30363TIP3 H261989 10.736 7.051 13.090 0.7600 -0.0708 1.3837 30364TIP3 OH261990 11.293 3.386 12.824 -0.3274 -0.0275 0.0077 30364TIP3 H161991 11.218 3.412 12.771 -0.6990 0.3951 0.7228 30364TIP3 H261992 11.319 3.300 12.790 -0.9170 -0.0213 -0.4678 30365TIP3 OH261993 9.044 0.516 4.902 -0.6644 -0.4328 -1.0204 30365TIP3 H161994 8.968 0.558 4.942 1.4700 1.6461 1.2060 30365TIP3 H261995 9.028 0.422 4.913 -1.5660 -0.0254 2.2572 30366TIP3 OH261996 3.181 6.440 11.650 -0.0203 -0.4580 -0.6193 30366TIP3 H161997 3.101 6.395 11.624 -0.8935 1.1483 -0.8103 30366TIP3 H261998 3.155 6.496 11.723 1.6293 -2.2406 1.5317 30367TIP3 OH261999 6.657 4.010 12.033 0.8282 0.1868 0.1021 30367TIP3 H162000 6.661 4.037 11.941 0.2245 -0.3097 -0.0680 30367TIP3 H262001 6.708 4.078 12.079 1.6314 0.1225 -0.6579 30368TIP3 OH262002 1.943 9.906 14.457 -0.2432 -1.1396 0.0402 30368TIP3 H162003 2.038 9.908 14.473 -0.2994 1.3743 0.3520 30368TIP3 H262004 1.906 9.868 14.537 0.3498 -0.0198 0.8685 30369TIP3 OH262005 11.763 8.879 4.782 -0.4399 0.2699 -0.2969 30369TIP3 H162006 11.797 8.796 4.749 2.2999 0.9677 0.5368 30369TIP3 H262007 11.674 8.858 4.812 -0.1716 -2.1134 -0.9688 30370TIP3 OH262008 4.822 0.253 10.399 0.7916 0.4385 -0.1061 30370TIP3 H162009 4.849 0.190 10.466 0.6659 1.5055 0.9991 30370TIP3 H262010 4.814 0.202 10.319 -0.6601 -1.2189 1.0301 30371TIP3 OH262011 7.506 10.245 2.878 -0.4602 -0.0282 -0.1556 30371TIP3 H162012 7.534 10.163 2.839 2.6171 0.5784 0.5270 30371TIP3 H262013 7.415 10.230 2.904 0.1044 -3.3284 0.3040 30372TIP3 OH262014 6.444 5.018 10.902 0.0969 -0.0928 -0.1061 30372TIP3 H162015 6.432 4.923 10.899 0.3099 -0.1386 0.4322 30372TIP3 H262016 6.396 5.046 10.980 0.0049 0.2427 -0.2835 30373TIP3 OH262017 5.608 9.546 10.935 0.0884 -0.2354 0.0867 30373TIP3 H162018 5.538 9.596 10.976 -0.2505 -1.2716 0.8253 30373TIP3 H262019 5.676 9.540 11.002 0.2096 -0.5843 -0.0635 30374TIP3 OH262020 0.418 3.766 13.532 -0.2707 0.7638 0.0230 30374TIP3 H162021 0.343 3.803 13.485 -0.1078 0.7656 -0.2407 30374TIP3 H262022 0.416 3.672 13.510 1.2079 1.1359 -1.9909 30375TIP3 OH262023 10.167 8.576 12.289 0.0983 0.1117 0.5641 30375TIP3 H162024 10.189 8.507 12.227 -0.3429 1.3779 -1.0748 30375TIP3 H262025 10.099 8.538 12.345 -2.2589 0.0425 -2.1286 30376TIP3 OH262026 10.431 3.886 5.497 -0.4038 0.0829 0.4656 30376TIP3 H162027 10.407 3.887 5.590 -1.8461 -2.5119 0.2227 30376TIP3 H262028 10.527 3.879 5.497 -0.2748 1.3362 1.6808 30377TIP3 OH262029 0.869 8.477 14.434 -0.5166 -0.1773 0.3306 30377TIP3 H162030 0.962 8.482 14.411 -0.6462 -0.8306 -0.4014 30377TIP3 H262031 0.840 8.568 14.436 -0.9407 0.0448 -4.2171 30378TIP3 OH262032 8.543 1.421 13.111 0.3125 -0.1974 0.1378 30378TIP3 H162033 8.501 1.507 13.101 1.7772 0.6715 1.0327 30378TIP3 H262034 8.503 1.367 13.043 -0.2538 1.3546 -0.8249 30379TIP3 OH262035 7.222 7.166 12.711 0.0108 0.5326 -0.1896 30379TIP3 H162036 7.142 7.137 12.754 0.0255 0.5723 -0.1360 30379TIP3 H262037 7.221 7.122 12.625 -0.5238 1.2485 -0.5598 30380TIP3 OH262038 6.531 10.999 15.164 -0.6070 -0.1193 0.7534 30380TIP3 H162039 6.584 11.035 15.235 0.3202 2.4222 -1.0607 30380TIP3 H262040 6.557 10.907 15.158 2.2485 0.5499 1.1961 30381TIP3 OH262041 8.528 10.023 1.133 0.1190 0.3285 0.6736 30381TIP3 H162042 8.496 10.038 1.044 -0.4421 1.2696 1.0185 30381TIP3 H262043 8.554 10.110 1.163 -0.2318 0.1119 1.6263 30382TIP3 OH262044 11.731 5.605 10.051 0.2702 1.1291 -0.0303 30382TIP3 H162045 11.639 5.628 10.043 0.6294 2.1911 -1.3648 30382TIP3 H262046 11.778 5.676 10.009 1.6579 0.1636 -0.1915 30383TIP3 OH262047 5.428 8.108 5.079 -0.2369 -0.1016 0.3388 30383TIP3 H162048 5.464 8.196 5.093 -1.3635 0.3726 0.2897 30383TIP3 H262049 5.366 8.118 5.008 -0.8824 -0.8129 0.7860 30384TIP3 OH262050 5.783 5.129 5.102 0.2264 0.0603 0.2144 30384TIP3 H162051 5.728 5.179 5.162 -1.2205 -0.7413 -0.3809 30384TIP3 H262052 5.815 5.193 5.039 0.5330 0.6527 0.9650 30385TIP3 OH262053 3.223 7.341 11.302 -0.1886 0.0509 -0.7484 30385TIP3 H162054 3.174 7.259 11.301 -0.4046 0.1746 -0.4981 30385TIP3 H262055 3.298 7.326 11.244 0.7632 -0.9455 0.6621 30386TIP3 OH262056 10.652 7.172 14.850 0.2660 -0.0541 -0.2618 30386TIP3 H162057 10.702 7.162 14.769 -0.0069 0.0679 -0.4475 30386TIP3 H262058 10.684 7.102 14.907 0.2266 -0.3500 -0.5996 30387TIP3 OH262059 10.797 1.678 4.350 -0.6522 0.4842 -0.2532 30387TIP3 H162060 10.887 1.677 4.383 -0.6850 1.7546 -0.0488 30387TIP3 H262061 10.744 1.643 4.422 -0.1435 -2.5800 -1.2133 30388TIP3 OH262062 5.987 11.161 3.626 -0.3218 -0.0479 -0.1897 30388TIP3 H162063 6.044 11.176 3.702 -2.6953 2.0078 1.3578 30388TIP3 H262064 6.005 11.235 3.569 -2.0237 1.1756 0.7768 30389TIP3 OH262065 11.523 7.431 13.466 0.2410 -0.5880 0.0772 30389TIP3 H162066 11.448 7.389 13.422 0.0238 -1.0757 0.9052 30389TIP3 H262067 11.594 7.368 13.458 0.7699 0.1164 -1.2315 30390TIP3 OH262068 3.858 7.088 0.106 0.1770 0.3284 -0.5515 30390TIP3 H162069 3.775 7.060 0.145 0.3089 -1.3814 -1.4081 30390TIP3 H262070 3.834 7.159 0.046 -0.9223 -1.0838 -1.8541 30391TIP3 OH262071 7.041 6.434 11.635 -0.1760 -0.3001 -0.2753 30391TIP3 H162072 7.031 6.399 11.546 -1.0412 -0.7128 -0.0266 30391TIP3 H262073 6.952 6.460 11.660 0.2252 0.7685 0.0862 30392TIP3 OH262074 7.048 4.412 0.159 0.2054 -0.4237 0.3588 30392TIP3 H162075 7.004 4.336 0.197 0.8220 -0.1007 1.7875 30392TIP3 H262076 7.129 4.376 0.121 -1.4981 -1.1344 -2.9183 30393TIP3 OH262077 5.303 2.235 0.176 0.1449 0.0407 -0.2776 30393TIP3 H162078 5.289 2.164 0.239 0.6591 0.5255 0.3885 30393TIP3 H262079 5.363 2.295 0.219 1.0736 0.0346 -1.5107 30394TIP3 OH262080 10.878 1.287 13.793 -0.3119 -0.0592 -0.2511 30394TIP3 H162081 10.947 1.311 13.855 0.7114 1.2375 -1.7927 30394TIP3 H262082 10.804 1.262 13.848 1.0670 -0.6057 1.4689 30395TIP3 OH262083 3.998 1.941 14.088 -0.3031 -0.0678 -0.0398 30395TIP3 H162084 3.975 1.855 14.125 1.3756 -0.7361 -0.4592 30395TIP3 H262085 4.092 1.948 14.102 -0.1284 0.9526 -1.5719 30396TIP3 OH262086 0.873 6.069 5.938 -0.0822 -0.4080 0.0443 30396TIP3 H162087 0.782 6.039 5.948 0.0367 -1.2844 -1.2719 30396TIP3 H262088 0.918 5.996 5.897 1.1752 0.1208 0.4438 30397TIP3 OH262089 1.600 0.484 4.342 -0.3066 0.7126 0.5122 30397TIP3 H162090 1.551 0.441 4.413 -0.1770 -0.7360 -0.2307 30397TIP3 H262091 1.654 0.414 4.305 -0.3172 1.4486 -0.9592 30398TIP3 OH262092 6.863 1.563 1.201 -0.5134 -0.5676 -0.5719 30398TIP3 H162093 6.792 1.564 1.266 0.3621 0.8605 0.4203 30398TIP3 H262094 6.822 1.526 1.122 -1.8015 -1.6621 0.5549 30399TIP3 OH262095 11.750 4.536 4.366 -0.0891 -0.0170 0.0895 30399TIP3 H162096 11.716 4.495 4.445 -1.5331 1.6478 0.3874 30399TIP3 H262097 11.842 4.555 4.386 0.0512 -1.2236 0.6744 30400TIP3 OH262098 3.303 9.226 11.262 -0.6473 0.3799 -0.7732 30400TIP3 H162099 3.351 9.295 11.308 0.1727 -1.2381 0.8962 30400TIP3 H262100 3.365 9.190 11.199 -0.5845 0.1565 -0.5845 30401TIP3 OH262101 11.501 10.635 12.753 0.2535 0.1174 0.3635 30401TIP3 H162102 11.545 10.719 12.741 0.5604 -0.4067 -3.2034 30401TIP3 H262103 11.409 10.653 12.733 -0.1033 -0.0550 1.6976 30402TIP3 OH262104 0.403 9.531 3.814 -0.7551 -0.5081 0.1330 30402TIP3 H162105 0.352 9.561 3.739 0.8563 -0.6070 -1.0704 30402TIP3 H262106 0.442 9.610 3.851 -0.5234 -0.5834 0.0573 30403TIP3 OH262107 9.586 1.428 12.176 -0.2505 -0.1431 -0.3634 30403TIP3 H162108 9.629 1.513 12.176 -1.7969 0.6755 -0.2346 30403TIP3 H262109 9.495 1.447 12.201 -0.2725 -2.0174 1.2661 30404TIP3 OH262110 5.618 8.449 12.107 0.6122 0.3530 0.2460 30404TIP3 H162111 5.568 8.442 12.025 1.5851 0.6520 -0.3863 30404TIP3 H262112 5.699 8.493 12.082 2.6012 -2.7868 0.6161 30405TIP3 OH262113 3.114 7.927 10.535 0.3530 0.0934 0.1145 30405TIP3 H162114 3.071 8.003 10.495 0.9728 1.4021 1.7995 30405TIP3 H262115 3.045 7.861 10.542 -0.9051 1.4183 0.8884 30406TIP3 OH262116 11.236 11.619 1.169 -0.2926 0.7404 0.8706 30406TIP3 H162117 11.177 11.648 1.099 0.7391 -0.0864 -0.3651 30406TIP3 H262118 11.299 11.691 1.178 -0.2581 0.7237 0.7620 30407TIP3 OH262119 3.590 9.174 4.159 -0.1715 0.0949 -0.5212 30407TIP3 H162120 3.634 9.254 4.186 -0.7057 0.0770 0.4291 30407TIP3 H262121 3.557 9.136 4.240 -0.2747 -0.8792 -1.0050 30408TIP3 OH262122 4.272 9.154 0.847 -0.6204 0.1881 -0.3142 30408TIP3 H162123 4.203 9.218 0.861 -1.6368 -1.2948 1.9867 30408TIP3 H262124 4.238 9.073 0.885 2.2811 -0.6618 0.7543 30409TIP3 OH262125 11.689 8.789 12.967 0.5948 0.1405 -0.0129 30409TIP3 H162126 11.676 8.881 12.942 1.6286 0.2769 -0.0668 30409TIP3 H262127 11.725 8.748 12.889 1.9824 0.1332 0.6072 30410TIP3 OH262128 6.868 1.786 2.184 -0.1620 0.8645 0.1675 30410TIP3 H162129 6.951 1.760 2.145 -1.2124 -1.3411 -0.8380 30410TIP3 H262130 6.822 1.833 2.114 -0.9968 -0.7850 -0.4531 30411TIP3 OH262131 4.762 0.421 12.958 -0.1082 0.3927 -0.5373 30411TIP3 H162132 4.765 0.423 12.862 -1.2039 1.1785 -0.5694 30411TIP3 H262133 4.675 0.454 12.980 0.2496 0.5209 0.7493 30412TIP3 OH262134 5.958 4.432 3.476 -0.2420 -0.1561 -0.1177 30412TIP3 H162135 5.904 4.424 3.398 1.2555 0.9018 -1.3254 30412TIP3 H262136 5.897 4.422 3.549 -1.7980 -0.4185 -1.4151 30413TIP3 OH262137 7.428 8.786 11.106 0.0892 0.2716 -0.4277 30413TIP3 H162138 7.417 8.748 11.193 -1.0014 1.2867 -0.1077 30413TIP3 H262139 7.477 8.719 11.057 0.6217 -0.3567 0.9103 30414TIP3 OH262140 9.866 6.574 3.608 -0.2351 0.4352 -0.0149 30414TIP3 H162141 9.899 6.488 3.583 -1.6179 -0.1946 0.2384 30414TIP3 H262142 9.909 6.635 3.548 2.8916 -0.0493 1.5217 30415TIP3 OH262143 9.192 2.607 0.971 -0.0761 -0.3379 -0.6932 30415TIP3 H162144 9.128 2.663 0.927 -0.5737 0.7138 1.2678 30415TIP3 H262145 9.180 2.626 1.064 2.7004 -0.5340 -0.2240 30416TIP3 OH262146 5.222 0.237 10.225 -0.3534 -0.5834 -0.2161 30416TIP3 H162147 5.293 0.296 10.250 -0.1853 -0.5652 -0.7199 30416TIP3 H262148 5.258 0.186 10.152 -0.8180 -0.6528 -0.4012 30417TIP3 OH262149 11.455 3.044 10.047 0.6110 0.3077 -0.3601 30417TIP3 H162150 11.441 3.050 9.952 -1.4015 1.1854 -0.0742 30417TIP3 H262151 11.529 3.102 10.063 -1.0125 2.7857 -1.1013 30418TIP3 OH262152 8.388 1.467 3.686 -0.3319 0.5098 -0.0796 30418TIP3 H162153 8.385 1.509 3.600 -2.1674 -0.1862 -0.4115 30418TIP3 H262154 8.301 1.428 3.696 0.5076 -1.1394 1.2364 30419TIP3 OH262155 0.440 2.161 4.355 0.0747 0.4948 0.2060 30419TIP3 H162156 0.494 2.092 4.393 -1.3748 -0.9706 -0.3236 30419TIP3 H262157 0.498 2.204 4.291 0.6596 -0.9607 -0.2722 30420TIP3 OH262158 8.118 3.200 4.401 0.4981 0.3503 -0.0385 30420TIP3 H162159 8.123 3.196 4.306 1.9364 -0.8008 0.0413 30420TIP3 H262160 8.177 3.271 4.426 -3.4278 4.0299 -0.1191 30421TIP3 OH262161 1.431 11.160 11.836 0.2546 0.5350 -0.2566 30421TIP3 H162162 1.348 11.118 11.814 0.7709 0.3053 -1.8952 30421TIP3 H262163 1.408 11.250 11.857 -0.5430 0.1468 0.5866 30422TIP3 OH262164 9.432 3.663 15.159 0.6721 0.0044 -0.5876 30422TIP3 H162165 9.514 3.674 15.206 -0.0920 -0.1621 0.8453 30422TIP3 H262166 9.388 3.747 15.166 -1.0750 -0.9992 2.3170 30423TIP3 OH262167 0.004 7.390 1.750 0.5279 -0.4983 -0.7293 30423TIP3 H162168 12.105 7.355 1.663 1.7176 -0.6318 -1.0049 30423TIP3 H262169 0.083 7.343 1.775 0.4296 -0.1633 0.2587 30424TIP3 OH262170 9.730 7.331 15.252 -0.5241 0.0026 0.4550 30424TIP3 H162171 9.734 7.339 15.347 -0.7582 0.1529 0.4513 30424TIP3 H262172 9.821 7.345 15.224 -0.3259 -0.7353 0.7080 30425TIP3 OH262173 0.732 0.474 1.586 -0.6266 0.2433 0.5039 30425TIP3 H162174 0.720 0.566 1.561 2.4423 0.3354 -1.1542 30425TIP3 H262175 0.727 0.426 1.504 -1.9440 -1.0932 1.3241 30426TIP3 OH262176 1.134 0.422 13.606 -0.4519 0.0029 0.0337 30426TIP3 H162177 1.065 0.483 13.579 2.1212 2.5728 -1.2726 30426TIP3 H262178 1.155 0.448 13.696 -0.4206 -0.0676 0.0468 30427TIP3 OH262179 0.726 9.296 4.122 -1.3148 0.1651 -0.2195 30427TIP3 H162180 0.671 9.321 4.048 1.2176 -2.6883 -3.4167 30427TIP3 H262181 0.668 9.245 4.179 -2.7644 0.1189 -1.6571 30428TIP3 OH262182 0.012 4.025 5.462 0.2661 -0.2384 -0.3853 30428TIP3 H162183 12.110 4.015 5.553 -1.9492 -2.3472 -1.1325 30428TIP3 H262184 12.058 3.999 5.412 0.8300 2.4356 -2.9132 30429TIP3 OH262185 6.683 11.379 4.256 0.3680 -0.0887 0.6847 30429TIP3 H162186 6.596 11.391 4.293 -0.1005 -0.9758 -0.0915 30429TIP3 H262187 6.732 11.331 4.324 0.1170 0.0222 0.9433 30430TIP3 OH262188 9.418 0.773 13.624 -0.0600 -0.1229 0.4367 30430TIP3 H162189 9.344 0.723 13.658 0.2154 -0.8898 -0.0533 30430TIP3 H262190 9.447 0.827 13.697 -1.7060 0.9136 0.3647 30431TIP3 OH262191 11.746 5.222 1.548 0.2034 0.2747 0.4405 30431TIP3 H162192 11.763 5.129 1.567 -0.9391 -0.4068 -1.4914 30431TIP3 H262193 11.651 5.228 1.543 0.2884 1.3540 -0.2772 30432TIP3 OH262194 1.079 6.998 10.885 -0.1012 -0.4652 0.0796 30432TIP3 H162195 1.109 6.914 10.851 -0.2612 -0.7275 0.5715 30432TIP3 H262196 1.106 6.998 10.977 1.3426 0.7133 -0.2954 30433TIP3 OH262197 6.492 0.976 14.691 -0.2809 -0.2452 0.8368 30433TIP3 H162198 6.532 0.954 14.775 -0.2043 1.1215 1.1730 30433TIP3 H262199 6.471 1.069 14.697 -0.4335 -0.1587 -0.5936 30434TIP3 OH262200 9.952 5.880 15.409 0.1750 0.1589 0.6786 30434TIP3 H162201 9.930 5.963 15.452 -0.2258 0.6932 -0.5016 30434TIP3 H262202 9.868 5.845 15.380 0.6173 1.8935 -3.3124 30435TIP3 OH262203 4.598 0.027 3.414 0.1418 0.1393 -0.2864 30435TIP3 H162204 4.656 0.099 3.438 1.5020 -1.1245 0.3538 30435TIP3 H262205 4.630 12.122 3.328 0.5172 -0.5750 0.0789 30436TIP3 OH262206 11.841 0.278 0.670 -0.2354 -0.0604 -0.3097 30436TIP3 H162207 11.795 0.198 0.692 -1.8170 0.8225 -0.2695 30436TIP3 H262208 11.782 0.326 0.612 0.2113 1.5082 0.4429 30437TIP3 OH262209 7.514 0.119 15.295 0.1824 0.0877 0.3850 30437TIP3 H162210 7.559 0.112 15.379 0.3653 -1.2492 0.1997 30437TIP3 H262211 7.422 0.134 15.317 0.4993 1.6936 0.7747 30438TIP3 OH262212 6.994 3.691 4.815 -0.3993 0.2578 -0.3840 30438TIP3 H162213 7.072 3.722 4.862 0.6094 1.3380 -2.6020 30438TIP3 H262214 6.969 3.611 4.861 2.8997 -0.9397 -0.3756 30439TIP3 OH262215 8.852 7.648 13.850 -0.1939 -0.0281 0.9244 30439TIP3 H162216 8.805 7.730 13.865 -1.0987 -0.1115 -1.1827 30439TIP3 H262217 8.790 7.593 13.803 1.7507 -0.3989 -1.3776 30440TIP3 OH262218 2.062 7.902 2.557 -0.2646 0.2221 0.3030 30440TIP3 H162219 2.093 7.961 2.625 0.2765 0.0626 0.2014 30440TIP3 H262220 1.992 7.950 2.513 -0.0172 0.6787 0.3995 30441TIP3 OH262221 9.716 10.328 4.087 0.4605 0.1069 -0.5621 30441TIP3 H162222 9.709 10.234 4.103 0.1103 -0.1061 -1.8568 30441TIP3 H262223 9.626 10.360 4.089 0.5713 0.4031 -0.2131 30442TIP3 OH262224 10.628 8.994 9.709 -0.3294 -1.2393 -0.3982 30442TIP3 H162225 10.554 8.957 9.757 0.4989 -1.7718 0.5346 30442TIP3 H262226 10.592 9.025 9.626 -1.9928 0.4214 0.8603 30443TIP3 OH262227 9.658 3.070 11.923 0.2099 -0.3415 -0.0776 30443TIP3 H162228 9.665 3.156 11.963 0.5313 -0.0459 -0.7533 30443TIP3 H262229 9.580 3.031 11.963 0.4217 0.0164 0.6840 30444TIP3 OH262230 9.133 11.651 5.776 0.3353 -0.2231 -0.6899 30444TIP3 H162231 9.057 11.697 5.813 1.0742 -1.5029 2.8093 30444TIP3 H262232 9.095 11.575 5.732 -0.5284 -0.6849 0.7466 30445TIP3 OH262233 0.273 0.855 14.283 -0.4701 -0.7947 -0.4281 30445TIP3 H162234 0.182 0.882 14.297 -0.5579 -0.9606 -0.6665 30445TIP3 H262235 0.325 0.923 14.325 -0.6873 -0.1931 -1.0981 30446TIP3 OH262236 4.159 11.248 10.481 0.2958 0.9483 0.6124 30446TIP3 H162237 4.110 11.190 10.423 2.6758 -0.2536 -0.3293 30446TIP3 H262238 4.140 11.336 10.449 0.6377 0.3716 -1.2961 30447TIP3 OH262239 9.202 9.404 3.804 -0.1910 0.2958 -0.3228 30447TIP3 H162240 9.183 9.417 3.897 2.0791 -0.6447 0.3440 30447TIP3 H262241 9.197 9.492 3.766 -0.4937 0.7881 0.8180 30448TIP3 OH262242 9.257 11.366 3.368 0.4745 0.7780 -0.4750 30448TIP3 H162243 9.185 11.404 3.318 -0.1173 1.2457 0.6860 30448TIP3 H262244 9.330 11.360 3.306 0.0076 2.0578 -1.1837 30449TIP3 OH262245 8.603 6.256 2.864 0.1946 0.3506 0.0648 30449TIP3 H162246 8.691 6.266 2.899 -0.0512 0.6437 0.6146 30449TIP3 H262247 8.551 6.322 2.911 -0.7566 -1.1792 1.2614 30450TIP3 OH262248 4.256 5.658 10.631 0.4994 0.3619 -0.0836 30450TIP3 H162249 4.235 5.565 10.638 0.8603 0.3289 0.5562 30450TIP3 H262250 4.267 5.688 10.721 -2.6276 1.7408 -0.0509 30451TIP3 OH262251 9.449 1.727 1.680 -0.1550 -0.4082 -0.1510 30451TIP3 H162252 9.395 1.793 1.722 -0.8835 -0.6453 -0.6856 30451TIP3 H262253 9.432 1.738 1.586 1.7797 0.4266 -0.4604 30452TIP3 OH262254 7.205 10.807 1.502 -0.2616 -0.1838 -0.1663 30452TIP3 H162255 7.252 10.732 1.465 -0.7265 -0.0643 -1.0220 30452TIP3 H262256 7.143 10.768 1.563 -0.4752 -0.4932 -0.5813 30453TIP3 OH262257 11.967 9.386 4.086 -0.7322 -0.0088 0.1422 30453TIP3 H162258 11.897 9.390 4.021 -1.9857 0.8911 1.4622 30453TIP3 H262259 12.011 9.303 4.070 -2.7282 -1.0836 -0.1583 30454TIP3 OH262260 0.105 10.732 2.288 -0.0275 -0.4173 -0.5413 30454TIP3 H162261 0.141 10.686 2.364 0.3759 0.3632 -0.2517 30454TIP3 H262262 0.152 10.694 2.214 0.5515 -0.2486 -0.2721 30455TIP3 OH262263 7.748 7.031 5.612 -0.1290 0.2196 0.2155 30455TIP3 H162264 7.751 7.110 5.665 -1.5660 0.5413 -0.1469 30455TIP3 H262265 7.697 6.969 5.665 -0.1136 -0.0243 -0.0553 30456TIP3 OH262266 8.833 1.953 8.708 -0.3069 0.5708 -0.1577 30456TIP3 H162267 8.875 2.026 8.662 -1.3877 0.1869 -1.8747 30456TIP3 H262268 8.896 1.881 8.704 0.2468 1.0205 0.3987 30457TIP3 OH262269 8.634 6.099 14.159 0.2780 0.0257 0.3737 30457TIP3 H162270 8.547 6.072 14.186 0.4780 0.3861 1.4132 30457TIP3 H262271 8.631 6.097 14.063 -1.8893 3.1464 0.2260 30458TIP3 OH262272 6.771 2.613 1.870 -0.1979 0.1426 -0.6287 30458TIP3 H162273 6.831 2.688 1.875 1.5193 -1.2022 0.4297 30458TIP3 H262274 6.687 2.647 1.900 0.8302 1.3984 1.0432 30459TIP3 OH262275 8.113 4.489 15.451 0.5430 0.3421 -0.2761 30459TIP3 H162276 8.154 4.510 15.367 0.2209 1.2993 -0.2057 30459TIP3 H262277 8.176 4.519 0.056 0.5636 0.0622 -0.1628 30460TIP3 OH262278 5.970 0.143 5.157 0.5094 0.2420 0.0289 30460TIP3 H162279 5.977 0.111 5.247 -0.3532 -1.1823 -0.3617 30460TIP3 H262280 5.892 0.198 5.157 -0.6869 -1.3644 -0.2216 30461TIP3 OH262281 6.051 5.142 4.190 -0.3905 0.2770 -0.1307 30461TIP3 H162282 6.121 5.172 4.132 -0.4652 -1.5048 -1.2290 30461TIP3 H262283 6.081 5.166 4.278 0.5012 1.5803 -0.7605 30462TIP3 OH262284 1.524 6.914 1.557 0.5546 -0.0019 0.0906 30462TIP3 H162285 1.431 6.890 1.552 0.6753 -0.5871 0.5455 30462TIP3 H262286 1.525 6.993 1.612 0.3876 -0.3906 0.6633 30463TIP3 OH262287 10.950 4.815 10.149 0.1167 0.6610 0.4015 30463TIP3 H162288 10.971 4.787 10.059 -0.0888 -0.2032 0.6096 30463TIP3 H262289 11.019 4.876 10.172 0.3184 0.6892 -0.2546 30464TIP3 OH262290 2.657 5.520 11.025 0.6275 -0.2212 -0.1718 30464TIP3 H162291 2.640 5.611 10.999 0.1834 0.6966 2.8988 30464TIP3 H262292 2.570 5.480 11.028 0.5561 -0.0356 0.6510 30465TIP3 OH262293 3.946 9.903 2.890 -0.0905 0.7770 0.2465 30465TIP3 H162294 3.885 9.975 2.877 -0.7371 0.3132 0.6406 30465TIP3 H262295 4.005 9.933 2.959 0.5690 1.4943 -0.6011 30466TIP3 OH262296 9.922 4.110 3.755 0.3050 0.4884 -0.0455 30466TIP3 H162297 9.856 4.041 3.767 1.1807 -0.7276 -1.9062 30466TIP3 H262298 10.005 4.068 3.777 0.9470 0.6603 -1.9553 30467TIP3 OH262299 3.099 0.950 5.163 0.4292 -0.1767 0.1301 30467TIP3 H162300 3.129 0.898 5.238 0.3424 -0.1599 0.1773 30467TIP3 H262301 3.176 0.998 5.135 0.1491 0.8927 1.0924 30468TIP3 OH262302 0.023 6.478 10.870 0.2126 -0.3449 0.4395 30468TIP3 H162303 0.065 6.548 10.820 -1.1067 -0.6616 -1.2166 30468TIP3 H262304 12.088 6.523 10.931 -1.3858 0.0866 -1.2953 30469TIP3 OH262305 4.461 4.472 2.297 -0.1454 0.5942 0.6173 30469TIP3 H162306 4.411 4.455 2.377 -2.1343 -0.0987 -0.7127 30469TIP3 H262307 4.491 4.386 2.268 0.6679 0.8557 0.6498 30470TIP3 OH262308 4.356 9.583 0.914 0.4770 0.1615 0.0887 30470TIP3 H162309 4.400 9.514 0.867 0.9474 0.2293 0.4215 30470TIP3 H262310 4.421 9.615 0.977 0.6495 1.6565 -0.8060 30471TIP3 OH262311 11.047 1.633 3.844 0.0649 -0.3414 0.5100 30471TIP3 H162312 11.035 1.649 3.937 0.5734 2.1909 0.2386 30471TIP3 H262313 11.124 1.685 3.821 1.1155 -2.4344 -0.9887 30472TIP3 OH262314 10.993 3.841 12.534 0.3178 0.5257 0.7938 30472TIP3 H162315 10.974 3.749 12.520 -1.8980 0.9027 0.9250 30472TIP3 H262316 11.033 3.871 12.452 -0.7485 -0.1286 0.0192 30473TIP3 OH262317 5.246 9.669 4.220 0.5526 0.2675 0.3745 30473TIP3 H162318 5.271 9.634 4.135 0.2208 -0.3607 0.5202 30473TIP3 H262319 5.329 9.688 4.264 0.7191 0.8367 -0.1812 30474TIP3 OH262320 11.696 3.793 4.152 0.1759 -0.0556 -0.2196 30474TIP3 H162321 11.656 3.706 4.150 -1.4572 0.6722 -0.8720 30474TIP3 H262322 11.760 3.791 4.080 0.1730 -0.7061 -0.2128 30475TIP3 OH262323 4.537 10.921 14.638 0.4959 0.5027 0.2856 30475TIP3 H162324 4.588 10.982 14.691 1.4252 -0.4724 0.5470 30475TIP3 H262325 4.602 10.860 14.602 -0.0945 1.0867 -1.9566 30476TIP3 OH262326 11.161 6.976 11.586 0.4411 0.6231 -0.7301 30476TIP3 H162327 11.225 6.987 11.516 0.0243 -0.2509 -1.2566 30476TIP3 H262328 11.077 7.000 11.547 0.3291 0.9919 -0.2724 30477TIP3 OH262329 1.077 3.510 3.635 -1.1463 0.0571 0.3329 30477TIP3 H162330 1.065 3.524 3.729 -0.6540 0.0008 0.4068 30477TIP3 H262331 1.022 3.575 3.594 -1.0287 0.3732 0.6649 30478TIP3 OH262332 4.489 3.479 0.676 -0.2618 0.2001 0.1333 30478TIP3 H162333 4.513 3.412 0.611 0.5161 0.7079 -0.1264 30478TIP3 H262334 4.432 3.433 0.738 1.6134 -1.1879 0.9344 30479TIP3 OH262335 5.522 5.538 3.244 -0.1712 0.2723 -0.1055 30479TIP3 H162336 5.588 5.505 3.183 -0.7108 0.4078 -0.7689 30479TIP3 H262337 5.541 5.632 3.251 2.5610 -0.3090 3.2280 30480TIP3 OH262338 12.115 2.026 0.409 0.0771 0.0941 0.3394 30480TIP3 H162339 0.012 1.995 0.497 -1.1162 -2.4173 -0.1980 30480TIP3 H262340 12.024 2.054 0.414 -0.0767 -0.3081 -0.1526 30481TIP3 OH262341 6.523 3.238 4.174 -0.0052 -0.1300 0.4307 30481TIP3 H162342 6.609 3.227 4.213 0.0304 0.4235 0.5196 30481TIP3 H262343 6.467 3.175 4.219 -0.0908 0.8476 1.7622 30482TIP3 OH262344 0.304 4.284 5.825 -0.3629 -0.2302 0.2732 30482TIP3 H162345 0.327 4.305 5.734 1.6186 -0.3255 0.6988 30482TIP3 H262346 0.322 4.364 5.873 -4.1106 0.7868 0.2717 30483TIP3 OH262347 10.989 1.006 10.482 0.3305 -0.5267 0.1356 30483TIP3 H162348 11.056 0.991 10.415 2.0832 -0.5889 1.7934 30483TIP3 H262349 10.958 1.095 10.465 -1.0765 -1.3563 -2.1796 30484TIP3 OH262350 3.698 0.043 0.788 -0.2336 0.2634 0.1044 30484TIP3 H162351 3.667 0.128 0.821 -0.0234 0.0959 0.7445 30484TIP3 H262352 3.791 0.056 0.773 -0.6054 0.8386 -2.0569 30485TIP3 OH262353 3.836 7.230 11.240 -0.2906 -0.0091 -0.1572 30485TIP3 H162354 3.794 7.253 11.323 -0.2910 0.5253 -0.3047 30485TIP3 H262355 3.915 7.183 11.266 1.2604 2.6601 0.2431 30486TIP3 OH262356 8.023 9.221 2.603 0.4070 0.2446 -0.2615 30486TIP3 H162357 8.073 9.148 2.639 -0.3244 -0.6140 -0.9362 30486TIP3 H262358 8.067 9.243 2.521 1.0635 1.0698 0.2975 30487TIP3 OH262359 1.778 10.552 14.405 0.3912 -1.4571 0.1057 30487TIP3 H162360 1.810 10.622 14.348 -1.7250 0.1183 0.7195 30487TIP3 H262361 1.810 10.471 14.365 1.4173 -0.2386 -1.6423 30488TIP3 OH262362 4.048 8.887 2.734 -0.0710 -0.4609 0.7075 30488TIP3 H162363 3.952 8.890 2.728 -0.1739 -3.4367 -1.6593 30488TIP3 H262364 4.078 8.943 2.662 -0.1841 -1.8537 -0.4705 30489TIP3 OH262365 6.637 6.678 14.247 -0.0260 0.1048 -0.0891 30489TIP3 H162366 6.587 6.721 14.177 0.7003 0.2037 -0.5471 30489TIP3 H262367 6.650 6.747 14.312 -0.0571 0.2071 -0.1919 30490TIP3 OH262368 9.726 11.575 11.688 0.5827 -0.0679 0.4193 30490TIP3 H162369 9.680 11.542 11.610 -1.2010 2.2054 0.3966 30490TIP3 H262370 9.782 11.645 11.654 0.3687 0.4237 1.0613 30491TIP3 OH262371 10.366 6.196 4.909 -0.0462 -0.2874 0.4065 30491TIP3 H162372 10.275 6.171 4.923 0.2267 -0.7517 1.3818 30491TIP3 H262373 10.403 6.125 4.856 -0.2881 -0.0107 -0.1428 30492TIP3 OH262374 6.018 11.725 0.971 -0.2426 -0.7800 -0.8337 30492TIP3 H162375 6.000 11.677 0.891 -0.8149 1.9560 -2.4848 30492TIP3 H262376 6.025 11.816 0.943 0.6365 0.1658 2.0944 30493TIP3 OH262377 11.680 6.540 4.437 0.6299 0.1052 -0.1373 30493TIP3 H162378 11.761 6.509 4.398 -0.0129 -1.7016 -0.1304 30493TIP3 H262379 11.675 6.495 4.521 0.7890 2.0758 1.0091 30494TIP3 OH262380 4.985 9.857 13.544 0.5831 -0.0844 -0.0864 30494TIP3 H162381 5.006 9.858 13.450 -1.3469 1.0431 -0.5376 30494TIP3 H262382 5.023 9.774 13.575 -0.2889 -1.3783 -2.2345 30495TIP3 OH262383 10.536 7.032 9.875 -0.9367 -0.0146 -0.7469 30495TIP3 H162384 10.566 7.111 9.920 -0.1789 -0.4200 -0.5224 30495TIP3 H262385 10.580 7.034 9.790 -1.4653 0.1561 -1.0236 30496TIP3 OH262386 3.084 0.924 10.525 -0.1532 -0.1212 0.0008 30496TIP3 H162387 3.157 0.959 10.577 -0.1256 0.0792 -0.1699 30496TIP3 H262388 3.123 0.901 10.441 -0.0378 -1.2051 0.3412 30497TIP3 OH262389 9.492 10.466 1.803 0.6050 0.3459 0.4385 30497TIP3 H162390 9.584 10.479 1.826 0.1735 2.6540 1.1588 30497TIP3 H262391 9.469 10.544 1.753 -1.3772 0.6583 1.7187 30498TIP3 OH262392 5.043 10.923 12.188 0.0067 -0.4396 0.2456 30498TIP3 H162393 5.103 10.877 12.248 2.1511 0.0170 -1.4286 30498TIP3 H262394 5.047 10.873 12.107 -0.3880 0.6958 -0.4964 30499TIP3 OH262395 6.260 3.393 0.918 -0.1124 -0.4554 0.7894 30499TIP3 H162396 6.230 3.304 0.940 1.9511 -1.7169 -1.1875 30499TIP3 H262397 6.258 3.396 0.823 -1.8761 2.3342 0.8103 30500TIP3 OH262398 8.659 5.655 13.198 -0.1123 0.1692 -0.3588 30500TIP3 H162399 8.739 5.706 13.190 -0.2634 0.4481 -0.1056 30500TIP3 H262400 8.687 5.571 13.234 -0.0662 0.6337 0.7213 30501TIP3 OH262401 6.873 1.937 14.946 -0.1437 0.4257 0.0911 30501TIP3 H162402 6.863 1.915 15.039 -0.1169 1.0867 0.2494 30501TIP3 H262403 6.946 1.999 14.944 -0.4864 0.8139 -0.3190 30502TIP3 OH262404 1.435 8.667 3.968 -0.6138 0.1065 1.1171 30502TIP3 H162405 1.510 8.691 3.914 -0.9886 1.5288 1.1827 30502TIP3 H262406 1.397 8.591 3.924 0.2450 0.0157 0.5058 30503TIP3 OH262407 6.057 8.878 10.508 -0.3189 -0.3799 0.5096 30503TIP3 H162408 6.091 8.867 10.419 -0.9992 1.0512 0.0283 30503TIP3 H262409 5.970 8.838 10.505 0.3457 -1.9745 1.0898 30504TIP3 OH262410 9.827 5.227 9.740 -0.1707 0.0721 0.2897 30504TIP3 H162411 9.805 5.204 9.649 2.0869 -0.1636 -0.2756 30504TIP3 H262412 9.783 5.160 9.793 -0.1901 -0.7808 -0.7651 30505TIP3 OH262413 11.100 7.035 0.259 0.2748 0.0469 -0.0924 30505TIP3 H162414 11.015 7.061 0.225 0.3027 -0.0857 -0.2635 30505TIP3 H262415 11.129 7.110 0.311 -0.9341 -0.7294 1.8072 30506TIP3 OH262416 7.481 5.609 10.933 0.1650 0.0474 0.4257 30506TIP3 H162417 7.435 5.535 10.892 1.7227 0.7573 -2.9364 30506TIP3 H262418 7.430 5.686 10.909 1.7044 0.5960 -1.3881 30507TIP3 OH262419 10.188 4.829 10.151 -0.3406 0.0477 0.1907 30507TIP3 H162420 10.275 4.823 10.190 -0.0248 -0.8386 -0.5957 30507TIP3 H262421 10.205 4.834 10.057 -1.1291 0.3276 0.0578 30508TIP3 OH262422 4.950 11.742 3.276 0.4148 -0.0205 0.2176 30508TIP3 H162423 4.978 11.683 3.206 0.1778 -1.3578 1.2183 30508TIP3 H262424 4.992 11.707 3.354 -0.1605 0.8443 0.9249 30509TIP3 OH262425 3.641 5.310 14.100 0.2628 -0.0869 -0.4422 30509TIP3 H162426 3.565 5.253 14.086 1.9016 -2.5023 -0.2146 30509TIP3 H262427 3.668 5.293 14.190 0.9200 0.9554 -0.4232 30510TIP3 OH262428 10.355 7.691 12.672 -0.3402 -0.2185 0.2512 30510TIP3 H162429 10.277 7.746 12.671 -0.4138 -0.2869 1.4190 30510TIP3 H262430 10.427 7.751 12.690 0.1983 0.1670 -2.5926 30511TIP3 OH262431 8.079 8.224 14.943 0.2058 -0.4321 0.2800 30511TIP3 H162432 8.018 8.208 15.016 1.0518 1.3845 1.4517 30511TIP3 H262433 8.164 8.197 14.977 0.3981 -0.9782 -0.5985 30512TIP3 OH262434 1.474 8.678 4.246 0.4848 0.0706 0.2084 30512TIP3 H162435 1.385 8.676 4.281 -0.0916 2.1917 -0.9558 30512TIP3 H262436 1.465 8.649 4.156 0.9010 0.6080 -0.0114 30513TIP3 OH262437 5.284 3.020 14.529 -0.4614 -0.5571 -0.2087 30513TIP3 H162438 5.281 3.098 14.584 1.8858 -0.4861 -0.0959 30513TIP3 H262439 5.286 3.053 14.440 -2.9967 -0.6482 -0.3866 30514TIP3 OH262440 5.121 0.429 2.846 -0.1244 -0.2919 -0.1068 30514TIP3 H162441 5.027 0.428 2.827 -0.6628 3.0131 1.6609 30514TIP3 H262442 5.162 0.392 2.768 -2.8074 -0.9536 -1.3304 30515TIP3 OH262443 9.447 10.953 9.300 -0.4201 -0.3742 0.2181 30515TIP3 H162444 9.408 10.907 9.226 -0.2958 1.0872 -0.8085 30515TIP3 H262445 9.411 11.041 9.295 -0.1580 -0.1463 1.7309 30516TIP3 OH262446 8.092 11.759 3.476 -0.3805 -0.0774 -0.1921 30516TIP3 H162447 8.128 11.843 3.504 0.0105 -0.2075 -0.3036 30516TIP3 H262448 8.028 11.737 3.544 -0.1237 0.0685 0.1019 30517TIP3 OH262449 2.639 6.526 4.729 0.1652 -0.3584 -0.1625 30517TIP3 H162450 2.652 6.618 4.707 2.5534 -0.3181 1.0446 30517TIP3 H262451 2.669 6.478 4.652 0.9423 -0.1370 -0.0036 30518TIP3 OH262452 7.629 8.867 1.086 -0.0132 -0.2276 0.2045 30518TIP3 H162453 7.655 8.797 1.146 -0.2495 1.8067 2.8412 30518TIP3 H262454 7.712 8.903 1.054 0.1094 -1.5755 -1.1186 30519TIP3 OH262455 9.820 8.223 14.439 0.1228 -0.5318 0.1753 30519TIP3 H162456 9.870 8.304 14.451 1.7887 -1.0312 -2.6032 30519TIP3 H262457 9.863 8.160 14.497 -0.1040 0.1119 1.0709 30520TIP3 OH262458 11.957 2.371 15.081 -0.3017 -1.1787 0.3931 30520TIP3 H162459 11.925 2.321 15.156 -0.2197 0.4334 1.5412 30520TIP3 H262460 11.892 2.440 15.068 0.4982 -0.4783 -0.0086 30521TIP3 OH262461 1.646 2.135 3.641 0.2052 0.5876 0.2150 30521TIP3 H162462 1.552 2.135 3.660 0.0773 2.1325 -0.3009 30521TIP3 H262463 1.685 2.187 3.711 0.9084 -1.2592 1.2695 30522TIP3 OH262464 2.465 6.822 4.863 -0.0428 0.4380 0.3601 30522TIP3 H162465 2.557 6.829 4.838 -0.3819 0.4049 -0.9315 30522TIP3 H262466 2.450 6.728 4.874 -0.0474 0.4086 0.0977 30523TIP3 OH262467 9.156 2.321 2.601 0.5004 -0.1488 0.2742 30523TIP3 H162468 9.090 2.311 2.670 1.4890 -1.8218 1.0333 30523TIP3 H262469 9.229 2.366 2.644 0.1631 1.0984 -0.3922 30524TIP3 OH262470 6.240 4.919 12.074 -0.1675 0.4078 -0.2192 30524TIP3 H162471 6.265 4.839 12.121 1.2993 1.2058 0.4118 30524TIP3 H262472 6.266 4.902 11.983 0.1075 0.1472 -0.0951 30525TIP3 OH262473 6.101 4.614 12.373 -0.0599 0.3723 0.1414 30525TIP3 H162474 6.051 4.533 12.381 1.1799 -0.3622 0.8154 30525TIP3 H262475 6.192 4.586 12.378 0.4052 1.7477 -0.3166 30526TIP3 OH262476 0.678 0.843 3.978 -0.1895 -0.0922 0.0198 30526TIP3 H162477 0.758 0.892 3.999 1.3357 -2.6194 0.5567 30526TIP3 H262478 0.620 0.859 4.052 0.7418 -0.0464 0.7629 30527TIP3 OH262479 5.915 10.549 13.882 -0.0960 0.2912 0.5863 30527TIP3 H162480 5.986 10.566 13.943 0.7926 0.7853 -0.5395 30527TIP3 H262481 5.841 10.600 13.917 0.3090 0.3467 1.3834 30528TIP3 OH262482 0.576 7.255 2.191 0.0026 -0.1743 -0.4885 30528TIP3 H162483 0.621 7.333 2.161 0.5143 0.4386 1.7061 30528TIP3 H262484 0.539 7.279 2.276 -1.0189 -1.8992 -0.3900 30529TIP3 OH262485 6.731 11.212 11.063 0.0372 -0.1860 -0.1460 30529TIP3 H162486 6.821 11.206 11.096 0.0699 0.3979 -0.1204 30529TIP3 H262487 6.728 11.296 11.019 -0.9154 0.4649 1.1087 30530TIP3 OH262488 4.762 7.788 4.331 -0.0262 0.1672 -0.2399 30530TIP3 H162489 4.798 7.720 4.273 0.1155 1.2993 -1.5445 30530TIP3 H262490 4.816 7.783 4.410 1.3965 0.1641 -1.1724 30531TIP3 OH262491 11.124 8.117 1.592 -0.5343 -0.0170 -0.9507 30531TIP3 H162492 11.114 8.119 1.497 1.6047 0.2017 -1.2415 30531TIP3 H262493 11.047 8.071 1.624 -0.8877 -0.8492 -2.8570 30532TIP3 OH262494 4.237 4.145 2.535 0.1668 -0.1373 -0.0414 30532TIP3 H162495 4.255 4.239 2.536 -0.2800 -0.0572 0.2880 30532TIP3 H262496 4.144 4.137 2.557 0.5266 -0.7356 1.3486 30533TIP3 OH262497 6.396 4.714 4.355 0.0049 -0.1271 0.2765 30533TIP3 H162498 6.384 4.801 4.317 0.4163 -0.2474 -0.1444 30533TIP3 H262499 6.309 4.675 4.354 -0.2833 0.4756 0.9647 30534TIP3 OH262500 0.834 9.017 14.888 -0.6218 0.3351 -0.0380 30534TIP3 H162501 0.793 9.099 14.915 1.8452 1.4458 0.6537 30534TIP3 H262502 0.879 8.985 14.966 -1.7484 -1.8881 -0.2203 30535TIP3 OH262503 2.710 0.907 0.676 0.0598 0.2199 0.0537 30535TIP3 H162504 2.622 0.900 0.714 -0.3383 2.2321 -0.3849 30535TIP3 H262505 2.698 0.962 0.599 1.5659 -0.2484 -0.5336 30536TIP3 OH262506 12.093 9.863 3.250 0.3502 0.0217 0.0453 30536TIP3 H162507 12.052 9.927 3.192 -1.2089 -0.9914 -0.0463 30536TIP3 H262508 0.033 9.913 3.301 -0.6915 1.5941 -0.1399 30537TIP3 OH262509 6.630 0.087 11.622 0.2999 -0.3637 0.3462 30537TIP3 H162510 6.715 0.045 11.608 -0.4079 -1.2632 -1.6005 30537TIP3 H262511 6.651 0.169 11.666 2.0215 -1.2691 1.3371 30538TIP3 OH262512 11.253 9.629 4.763 0.3009 0.1871 -0.1198 30538TIP3 H162513 11.193 9.580 4.819 -0.9342 1.8192 0.0597 30538TIP3 H262514 11.215 9.621 4.675 0.3284 0.4530 -0.1569 30539TIP3 OH262515 11.552 0.442 3.381 0.2545 0.6932 0.0920 30539TIP3 H162516 11.527 0.528 3.348 -1.9799 0.3455 0.7082 30539TIP3 H262517 11.626 0.459 3.440 -1.9755 2.6692 2.5257 30540TIP3 OH262518 0.284 6.602 13.324 0.6573 -0.3908 -0.0744 30540TIP3 H162519 0.226 6.639 13.258 -0.2708 -0.7377 0.5299 30540TIP3 H262520 0.249 6.514 13.340 -1.3461 0.8604 3.4118 30541TIP3 OH262521 0.787 11.514 1.845 -0.4293 1.0228 0.1177 30541TIP3 H162522 0.709 11.554 1.884 -0.4155 2.9667 -1.6970 30541TIP3 H262523 0.860 11.548 1.897 -0.5647 1.8974 -0.2536 30542TIP3 OH262524 10.574 5.002 5.318 -0.0228 -0.2885 -0.4426 30542TIP3 H162525 10.536 5.028 5.402 -0.1378 -0.2436 -0.5088 30542TIP3 H262526 10.621 5.079 5.288 0.7748 -0.5844 0.0101 30543TIP3 OH262527 0.198 6.040 13.656 0.2226 0.4495 0.2265 30543TIP3 H162528 0.105 6.021 13.645 0.2582 0.1173 0.5036 30543TIP3 H262529 0.200 6.110 13.721 0.0835 1.5480 -0.9042 30544TIP3 OH262530 11.615 10.808 1.995 -0.0837 -0.9240 -0.2867 30544TIP3 H162531 11.682 10.786 1.930 -0.3397 2.3243 -1.8890 30544TIP3 H262532 11.532 10.806 1.945 -0.9419 -2.6058 1.0952 30545TIP3 OH262533 4.809 5.739 14.735 0.0020 0.2653 0.3944 30545TIP3 H162534 4.762 5.747 14.652 -1.0799 1.7174 1.1051 30545TIP3 H262535 4.756 5.677 14.786 0.4616 -0.3345 0.1584 30546TIP3 OH262536 11.322 9.254 2.787 0.4403 -0.6345 0.2751 30546TIP3 H162537 11.245 9.287 2.741 2.2113 0.3727 -2.1409 30546TIP3 H262538 11.293 9.244 2.878 -2.4614 -0.1354 -0.5090 30547TIP3 OH262539 8.681 0.283 3.895 0.9922 -0.1091 -0.0904 30547TIP3 H162540 8.629 0.212 3.857 2.8580 -1.7656 0.3112 30547TIP3 H262541 8.617 0.337 3.942 -0.4689 -1.5930 -0.2906 30548TIP3 OH262542 2.681 9.969 14.404 0.4919 0.5418 0.7394 30548TIP3 H162543 2.637 10.037 14.353 1.3422 1.4809 1.2104 30548TIP3 H262544 2.657 9.989 14.495 -0.7615 -0.9282 0.7726 30549TIP3 OH262545 1.226 0.306 2.415 0.3945 -0.1032 -0.4763 30549TIP3 H162546 1.249 0.214 2.400 -1.6832 -1.1170 1.7863 30549TIP3 H262547 1.310 0.351 2.425 1.4553 -1.7305 -1.5672 30550TIP3 OH262548 5.348 3.556 3.039 -0.3223 0.1216 0.1430 30550TIP3 H162549 5.313 3.546 2.951 -0.3018 1.7979 -0.0999 30550TIP3 H262550 5.283 3.516 3.096 -0.7757 -0.1767 -0.5694 30551TIP3 OH262551 5.442 4.523 0.317 -0.4961 0.1429 0.1100 30551TIP3 H162552 5.531 4.488 0.313 0.2661 1.8067 1.2683 30551TIP3 H262553 5.406 4.505 0.230 1.5645 0.8904 -0.9820 30552TIP3 OH262554 4.060 1.078 4.191 -0.0813 -0.4521 -0.1524 30552TIP3 H162555 4.021 1.124 4.117 -0.4947 1.1043 0.9778 30552TIP3 H262556 4.153 1.074 4.172 0.0385 1.3274 -0.0726 30553TIP3 OH262557 2.855 1.156 1.593 -1.0120 -0.2786 0.2497 30553TIP3 H162558 2.765 1.181 1.615 -0.6162 -0.6290 2.4646 30553TIP3 H262559 2.851 1.061 1.584 -1.3505 -0.1039 -2.4550 30554TIP3 OH262560 4.010 5.802 0.692 0.0289 0.5758 -0.3046 30554TIP3 H162561 4.069 5.871 0.664 0.6085 0.6314 0.9583 30554TIP3 H262562 3.985 5.827 0.782 -0.2726 -0.5085 -0.0712 30555TIP3 OH262563 9.104 0.361 0.611 0.1051 0.1845 0.5020 30555TIP3 H162564 9.065 0.436 0.656 0.7378 0.2935 0.8801 30555TIP3 H262565 9.098 0.383 0.518 -0.0726 0.5287 0.5953 30556TIP3 OH262566 11.780 9.454 13.517 0.2498 -0.7182 -0.1232 30556TIP3 H162567 11.830 9.376 13.544 -0.9049 -0.8301 1.8803 30556TIP3 H262568 11.745 9.489 13.598 -1.5214 0.3447 -1.2808 30557TIP3 OH262569 5.549 4.605 1.194 -0.5745 -0.2498 -0.2340 30557TIP3 H162570 5.507 4.560 1.121 1.0277 -0.3195 -1.1564 30557TIP3 H262571 5.608 4.540 1.231 -0.7394 0.0617 0.5943 30558TIP3 OH262572 6.634 4.905 0.727 -0.4052 -0.1083 0.5562 30558TIP3 H162573 6.693 4.947 0.789 -0.4994 -0.4701 0.8961 30558TIP3 H262574 6.692 4.854 0.670 -0.3147 0.2600 0.3118 30559TIP3 OH262575 11.319 1.685 4.603 -0.4014 -0.0203 0.2223 30559TIP3 H162576 11.304 1.757 4.664 2.1461 -2.0888 3.5957 30559TIP3 H262577 11.290 1.607 4.650 1.9483 -1.7662 -1.0038 30560TIP3 OH262578 5.006 1.488 2.701 0.2958 -0.1843 0.0428 30560TIP3 H162579 5.017 1.577 2.732 1.4350 -0.7437 1.3693 30560TIP3 H262580 5.095 1.450 2.704 -0.4007 -1.8766 1.2576 30561TIP3 OH262581 11.592 3.190 3.867 -0.2228 0.2843 0.3163 30561TIP3 H162582 11.575 3.195 3.961 1.4373 1.4857 0.5976 30561TIP3 H262583 11.530 3.252 3.828 -0.6573 0.0645 0.6489 30562TIP3 OH262584 10.992 2.420 0.276 -0.0178 -0.0702 -0.3250 30562TIP3 H162585 10.905 2.455 0.294 -0.5030 -1.2064 -0.3246 30562TIP3 H262586 11.031 2.409 0.363 -0.5630 -1.1766 -0.1938 30563TIP3 OH262587 11.849 8.153 3.485 0.0697 -0.2077 0.1696 30563TIP3 H162588 11.832 8.160 3.578 -1.4073 -2.7781 0.1929 30563TIP3 H262589 11.875 8.061 3.472 1.5211 0.3875 -1.7931 30564TIP3 OH262590 1.296 0.394 5.147 0.2676 0.9426 0.0448 30564TIP3 H162591 1.343 0.323 5.104 -0.0408 0.8414 -0.1254 30564TIP3 H262592 1.239 0.430 5.079 1.0975 1.9672 -0.1431 30565TIP3 OH262593 8.057 0.321 10.229 -0.7122 0.1852 0.1141 30565TIP3 H162594 8.012 0.319 10.313 -0.1564 0.2094 0.4192 30565TIP3 H262595 7.997 0.368 10.171 -0.5988 1.2161 0.8005 30566TIP3 OH262596 10.881 0.571 14.889 -0.3640 0.0434 0.4649 30566TIP3 H162597 10.972 0.600 14.892 -0.6619 0.8530 2.1898 30566TIP3 H262598 10.886 0.482 14.853 1.1364 -0.0673 0.8971 30567TIP3 OH262599 2.240 0.158 3.838 -0.0837 0.0721 0.0235 30567TIP3 H162600 2.320 0.140 3.887 -1.3118 0.2685 2.2612 30567TIP3 H262601 2.242 0.253 3.823 0.1576 0.0621 -0.0121 30568TIP3 OH262602 5.115 2.753 11.867 0.1161 -0.2615 -0.0437 30568TIP3 H162603 5.104 2.824 11.804 -4.1627 -1.0127 -0.4516 30568TIP3 H262604 5.037 2.757 11.923 1.6495 -2.2449 2.5102 30569TIP3 OH262605 5.217 5.167 2.994 0.5175 0.3226 0.7193 30569TIP3 H162606 5.236 5.235 3.058 -1.3270 0.3030 1.3393 30569TIP3 H262607 5.164 5.103 3.041 -1.4546 0.6311 -0.9385 30570TIP3 OH262608 4.682 9.670 12.696 0.1531 0.2517 0.2246 30570TIP3 H162609 4.637 9.724 12.762 -0.6427 -1.2946 1.0273 30570TIP3 H262610 4.619 9.664 12.624 -0.2242 -0.4625 0.5992 30571TIP3 OH262611 1.383 0.741 4.497 -0.4895 0.0448 -0.1832 30571TIP3 H162612 1.296 0.781 4.498 0.0905 1.4138 -1.1247 30571TIP3 H262613 1.390 0.702 4.409 1.2114 3.3151 -1.6836 30572TIP3 OH262614 4.575 0.910 14.758 0.2940 0.1237 0.0460 30572TIP3 H162615 4.627 0.936 14.834 0.7214 2.5193 -0.9865 30572TIP3 H262616 4.494 0.962 14.766 1.3034 2.2309 -2.2620 30573TIP3 OH262617 2.760 11.326 3.495 0.0003 -0.5806 -0.0858 30573TIP3 H162618 2.750 11.281 3.411 -0.8727 0.6186 -0.6502 30573TIP3 H262619 2.689 11.390 3.497 0.3988 -0.1452 1.2882 30574TIP3 OH262620 2.418 3.822 15.368 0.0351 -0.0149 0.7726 30574TIP3 H162621 2.350 3.808 15.434 -1.5819 0.0441 -0.7804 30574TIP3 H262622 2.396 3.906 15.328 0.7890 -0.1804 -0.0269 30575TIP3 OH262623 6.006 9.727 10.045 -0.1808 0.3963 0.0529 30575TIP3 H162624 6.013 9.822 10.056 0.3855 0.6266 -1.8701 30575TIP3 H262625 5.984 9.716 9.952 -1.8056 -1.3128 0.5689 30576TIP3 OH262626 9.410 11.445 14.102 -0.7524 0.0101 0.0023 30576TIP3 H162627 9.316 11.456 14.089 -0.6924 -0.0332 -0.5002 30576TIP3 H262628 9.450 11.493 14.030 -0.4163 -0.7527 -0.3364 30577TIP3 OH262629 10.650 3.859 4.520 0.1459 0.2350 0.3260 30577TIP3 H162630 10.693 3.831 4.601 1.2830 1.6007 0.2261 30577TIP3 H262631 10.656 3.954 4.522 0.2343 0.2858 -1.3946 30578TIP3 OH262632 11.943 3.476 13.389 -0.2781 -0.2919 0.0435 30578TIP3 H162633 12.008 3.428 13.337 1.3461 0.7331 1.0292 30578TIP3 H262634 11.995 3.535 13.444 -2.0299 0.0929 1.3835 30579TIP3 OH262635 8.978 10.980 14.472 0.4911 0.0320 0.2893 30579TIP3 H162636 8.999 10.900 14.520 0.3425 -1.6992 -2.2938 30579TIP3 H262637 9.056 10.998 14.420 0.5313 1.6428 0.8492 30580TIP3 OH262638 10.513 11.241 15.438 -0.1366 -0.0693 -0.2274 30580TIP3 H162639 10.528 11.185 15.363 0.1286 2.8813 -2.5763 30580TIP3 H262640 10.422 11.225 0.003 -1.1042 0.6456 -2.9058 30581TIP3 OH262641 5.545 5.315 3.440 0.2866 0.0332 0.0341 30581TIP3 H162642 5.481 5.355 3.499 0.3512 0.1551 0.0227 30581TIP3 H262643 5.502 5.316 3.354 -0.6299 -1.9827 0.4125 30582TIP3 OH262644 8.603 0.819 14.145 -0.0072 -0.6822 0.4384 30582TIP3 H162645 8.520 0.827 14.099 -0.2166 -1.9667 0.5469 30582TIP3 H262646 8.670 0.834 14.078 -0.3039 -2.7884 -0.3969 30583TIP3 OH262647 3.654 5.117 10.391 -0.6420 0.2577 0.2642 30583TIP3 H162648 3.591 5.061 10.345 -2.7145 1.7100 1.1806 30583TIP3 H262649 3.668 5.073 10.475 -0.4848 -0.0214 0.0947 30584TIP3 OH262650 1.835 0.963 1.355 0.7856 -0.0865 0.0859 30584TIP3 H162651 1.776 0.932 1.285 -0.1359 0.5704 0.5418 30584TIP3 H262652 1.851 0.886 1.409 -0.4940 -0.0670 0.5265 30585TIP3 OH262653 9.332 5.481 3.370 0.2347 -0.4431 0.0475 30585TIP3 H162654 9.358 5.500 3.280 0.0258 0.2032 0.1116 30585TIP3 H262655 9.392 5.412 3.399 1.2498 0.3336 -0.1203 30586TIP3 OH262656 0.616 8.861 14.776 0.0859 0.2598 -0.5081 30586TIP3 H162657 0.687 8.914 14.739 0.1660 0.4724 -0.0518 30586TIP3 H262658 0.538 8.890 14.728 0.8488 -3.0815 -4.3289 30587TIP3 OH262659 5.416 4.104 5.825 0.2534 -0.2225 0.3069 30587TIP3 H162660 5.401 4.118 5.732 -1.2218 2.1583 0.8159 30587TIP3 H262661 5.472 4.177 5.851 0.5174 -0.7703 1.3283 30588TIP3 OH262662 5.885 11.354 11.088 -0.0236 0.0357 -0.2716 30588TIP3 H162663 5.801 11.391 11.114 0.3968 2.7590 -2.2795 30588TIP3 H262664 5.922 11.419 11.029 2.9682 -1.6366 -0.4390 30589TIP3 OH262665 7.106 11.657 1.102 -0.4567 0.0019 -0.0400 30589TIP3 H162666 7.115 11.618 1.189 -0.7399 -1.0868 -0.4843 30589TIP3 H262667 7.025 11.621 1.068 -1.0416 1.4620 -0.2491 30590TIP3 OH262668 8.177 10.517 1.885 0.1008 0.2548 -0.0003 30590TIP3 H162669 8.089 10.497 1.853 -0.6511 0.7707 1.6375 30590TIP3 H262670 8.212 10.433 1.914 -1.1304 0.4451 2.2760 30591TIP3 OH262671 0.035 6.034 0.254 -0.2603 -0.2542 0.0903 30591TIP3 H162672 0.055 6.118 0.212 -1.5463 0.4644 0.8639 30591TIP3 H262673 12.105 5.988 0.189 -0.4787 -0.0122 0.0939 30592TIP3 OH262674 7.054 0.190 9.811 0.1696 0.4772 0.3511 30592TIP3 H162675 7.098 0.116 9.770 1.9881 1.8590 -0.2967 30592TIP3 H262676 7.118 0.226 9.871 -0.8157 1.3218 0.9186 30593TIP3 OH262677 6.681 1.446 1.009 -0.7776 0.7190 0.0883 30593TIP3 H162678 6.691 1.357 1.044 -2.5482 0.2787 -0.4451 30593TIP3 H262679 6.666 1.434 0.916 -0.0798 1.6665 -0.1639 30594TIP3 OH262680 9.275 6.541 15.244 0.2729 0.1837 0.3587 30594TIP3 H162681 9.275 6.530 15.149 -0.0422 0.2939 0.3442 30594TIP3 H262682 9.197 6.494 15.273 1.3753 -1.4759 0.7653 30595TIP3 OH262683 0.626 0.094 12.479 -0.0556 -0.1150 0.4444 30595TIP3 H162684 0.704 0.146 12.499 0.1027 0.7529 -2.0221 30595TIP3 H262685 0.553 0.156 12.486 -0.1384 -0.1228 -0.2426 30596TIP3 OH262686 2.629 1.172 11.116 -0.3581 -0.3392 -0.2657 30596TIP3 H162687 2.608 1.248 11.061 0.8414 -0.0008 -0.2877 30596TIP3 H262688 2.652 1.210 11.201 0.9729 -0.5948 -0.4898 30597TIP3 OH262689 11.103 3.053 10.626 -0.0931 -0.1638 0.4169 30597TIP3 H162690 11.059 3.105 10.559 0.2197 -1.5158 -0.8938 30597TIP3 H262691 11.033 3.006 10.670 -0.4322 1.6076 1.9262 30598TIP3 OH262692 8.926 1.241 2.265 0.1943 0.7844 -0.1513 30598TIP3 H162693 8.845 1.242 2.316 0.6255 1.8482 0.5266 30598TIP3 H262694 8.898 1.212 2.178 -0.8316 0.6385 0.2105 30599TIP3 OH262695 5.475 7.840 14.715 0.1789 -0.1238 -0.0735 30599TIP3 H162696 5.516 7.925 14.728 1.8372 -0.9280 0.0986 30599TIP3 H262697 5.540 7.776 14.743 -0.9996 -1.4772 -0.2690 30600TIP3 OH262698 2.766 11.737 14.335 -0.0308 0.0133 0.4950 30600TIP3 H162699 2.676 11.764 14.354 0.1117 2.7219 -2.0944 30600TIP3 H262700 2.812 11.749 14.418 -1.7672 -0.2606 1.5564 30601TIP3 OH262701 9.276 11.663 11.594 0.4468 0.0104 -0.2642 30601TIP3 H162702 9.230 11.656 11.511 -3.4446 -2.1688 1.8326 30601TIP3 H262703 9.231 11.733 11.641 1.3096 -0.1229 0.8075 30602TIP3 OH262704 5.300 1.924 2.804 -0.7151 -0.6055 0.3959 30602TIP3 H162705 5.287 1.988 2.734 -0.2398 -1.5389 -0.5788 30602TIP3 H262706 5.239 1.950 2.872 -1.4207 0.1466 -0.5022 30603TIP3 OH262707 1.686 5.875 3.539 0.7279 -0.5995 -1.2811 30603TIP3 H162708 1.740 5.944 3.577 -0.6485 -1.1710 2.0616 30603TIP3 H262709 1.748 5.819 3.494 2.5476 0.3057 -0.0376 30604TIP3 OH262710 8.882 10.145 1.848 -0.1605 -0.6276 -0.1827 30604TIP3 H162711 8.953 10.188 1.802 -0.7059 1.0969 0.4953 30604TIP3 H262712 8.809 10.145 1.786 -0.1639 -0.5621 -0.1783 30605TIP3 OH262713 6.227 6.689 12.795 0.0704 0.0420 0.0747 30605TIP3 H162714 6.170 6.616 12.767 -1.1479 1.4299 -1.2867 30605TIP3 H262715 6.212 6.696 12.889 -0.0238 -1.2571 0.1787 30606TIP3 OH262716 10.088 1.534 2.360 -0.0048 -0.1796 -0.1585 30606TIP3 H162717 10.109 1.501 2.447 0.0527 -0.8019 -0.4039 30606TIP3 H262718 10.120 1.466 2.300 1.3656 0.9233 -0.7497 30607TIP3 OH262719 10.754 0.637 1.526 0.2513 -0.3464 -0.3941 30607TIP3 H162720 10.746 0.563 1.585 1.3202 -1.0534 -1.1013 30607TIP3 H262721 10.679 0.693 1.547 -0.8597 -1.8501 -0.1692 30608TIP3 OH262722 2.912 6.601 13.675 -0.2221 0.1768 -0.1340 30608TIP3 H162723 2.907 6.642 13.761 1.6780 -1.2443 0.7261 30608TIP3 H262724 2.860 6.521 13.683 0.0808 -0.0341 -0.2752 30609TIP3 OH262725 4.307 0.278 4.785 0.1386 -0.5278 0.0958 30609TIP3 H162726 4.350 0.362 4.801 -0.9653 0.0510 0.1419 30609TIP3 H262727 4.307 0.268 4.690 -1.8246 0.7128 -0.0960 30610TIP3 OH262728 12.007 5.373 4.580 -0.0548 -0.3612 -0.4383 30610TIP3 H162729 12.002 5.466 4.555 3.2673 0.3570 1.0261 30610TIP3 H262730 12.017 5.326 4.498 -0.2674 0.7296 -1.1115 30611TIP3 OH262731 1.684 12.031 14.987 -0.4230 0.1282 0.2180 30611TIP3 H162732 1.761 12.071 14.945 0.1974 0.4090 1.5616 30611TIP3 H262733 1.715 11.946 15.017 -0.8670 -0.0801 0.0968 30612TIP3 OH262734 8.883 3.183 9.598 -0.2350 0.2402 0.2106 30612TIP3 H162735 8.809 3.133 9.564 0.5559 -0.2900 -0.7779 30612TIP3 H262736 8.924 3.221 9.520 1.9126 -1.4023 0.4564 30613TIP3 OH262737 3.979 0.161 0.724 -0.3512 0.1901 0.1866 30613TIP3 H162738 4.005 0.217 0.798 2.1287 2.1320 -1.9595 30613TIP3 H262739 4.062 0.128 0.689 -1.5745 -2.0567 -0.7533 30614TIP3 OH262740 10.481 9.648 15.441 0.4977 -0.1831 0.1288 30614TIP3 H162741 10.576 9.644 15.452 0.6601 0.4686 -0.8413 30614TIP3 H262742 10.469 9.664 15.347 -0.5918 -0.8032 0.1419 30615TIP3 OH262743 4.162 11.703 4.023 -0.3571 -0.2502 -0.5835 30615TIP3 H162744 4.074 11.739 4.036 -0.5505 -1.0875 0.5332 30615TIP3 H262745 4.213 11.777 3.992 -0.7836 0.9904 1.4801 30616TIP3 OH262746 0.671 10.443 13.227 0.4449 -0.0543 0.0850 30616TIP3 H162747 0.697 10.405 13.144 0.7750 1.9257 -0.7639 30616TIP3 H262748 0.735 10.512 13.244 -1.0410 1.2327 0.7135 30617TIP3 OH262749 3.154 6.738 1.748 -0.8971 -0.2351 -0.3890 30617TIP3 H162750 3.115 6.713 1.833 -0.7081 -0.1718 -0.2842 30617TIP3 H262751 3.234 6.785 1.771 -2.3956 2.5604 -0.5020 30618TIP3 OH262752 4.344 0.593 2.085 -0.0138 0.9451 -0.1884 30618TIP3 H162753 4.387 0.516 2.122 0.5139 1.4576 0.2869 30618TIP3 H262754 4.262 0.601 2.133 -1.4918 -1.0009 -2.2143 30619TIP3 OH262755 8.702 12.110 8.664 -0.4320 -0.0687 0.3868 30619TIP3 H162756 8.712 12.022 8.699 1.7510 0.5057 1.4229 30619TIP3 H262757 8.745 12.107 8.578 1.9114 0.4601 1.4339 30620TIP3 OH262758 6.005 8.251 0.312 -0.3728 -0.2225 0.1215 30620TIP3 H162759 6.040 8.192 0.245 -2.2592 -2.0610 0.6569 30620TIP3 H262760 6.037 8.216 0.395 -3.0770 -1.8299 0.6078 30621TIP3 OH262761 11.749 5.209 4.868 -0.3314 -0.2601 0.1194 30621TIP3 H162762 11.791 5.182 4.787 -1.9048 -0.5283 -0.6368 30621TIP3 H262763 11.664 5.165 4.868 -0.8771 0.7121 1.3131 30622TIP3 OH262764 4.334 0.662 2.493 0.0555 0.9466 -0.1259 30622TIP3 H162765 4.272 0.684 2.562 -0.6183 -1.8746 0.2766 30622TIP3 H262766 4.359 0.572 2.510 0.9563 0.5960 -2.7756 30623TIP3 OH262767 1.643 11.786 4.172 -0.2959 -0.3455 -0.2513 30623TIP3 H162768 1.695 11.725 4.224 -0.0862 1.6886 2.1043 30623TIP3 H262769 1.702 11.818 4.104 0.4416 -0.6391 0.2520 30624TIP3 OH262770 6.559 9.025 1.633 0.5300 0.6529 0.0372 30624TIP3 H162771 6.588 9.108 1.594 3.9914 -0.5308 -0.2843 30624TIP3 H262772 6.559 9.041 1.727 1.8746 0.9150 0.0218 30625TIP3 OH262773 7.936 0.516 14.306 0.3949 0.0075 -0.0458 30625TIP3 H162774 7.937 0.474 14.220 0.0771 -1.2556 0.5414 30625TIP3 H262775 7.888 0.456 14.362 1.3889 0.3488 1.2396 30626TIP3 OH262776 0.488 7.786 3.888 -0.3623 -0.0857 0.3030 30626TIP3 H162777 0.443 7.734 3.955 -0.5552 -1.0554 -0.5395 30626TIP3 H262778 0.502 7.871 3.928 -0.9988 -0.4617 1.3603 30627TIP3 OH262779 7.050 2.500 1.923 0.5292 0.1171 -0.7771 30627TIP3 H162780 7.109 2.445 1.871 0.6365 -0.2207 -0.2968 30627TIP3 H262781 6.967 2.499 1.874 0.7695 0.1777 -1.1854 30628TIP3 OH262782 9.156 3.454 11.241 -0.3082 -0.4268 0.2444 30628TIP3 H162783 9.139 3.431 11.149 -0.1701 -1.2493 0.4087 30628TIP3 H262784 9.185 3.545 11.239 4.3641 -1.6968 -1.1249 30629TIP3 OH262785 6.868 1.097 3.039 -0.4525 -0.2102 0.1671 30629TIP3 H162786 6.919 1.108 3.120 0.4821 2.5986 -0.7058 30629TIP3 H262787 6.808 1.171 3.038 0.9790 1.0249 -2.6714 30630TIP3 OH262788 1.601 8.160 12.708 -0.1436 0.0833 0.3510 30630TIP3 H162789 1.511 8.154 12.740 0.2258 -2.6943 1.1713 30630TIP3 H262790 1.608 8.089 12.644 1.6447 -0.2871 0.9026 30631TIP3 OH262791 6.471 9.271 10.208 0.1312 -0.0654 0.7261 30631TIP3 H162792 6.468 9.177 10.225 2.4642 -0.4629 -0.6532 30631TIP3 H262793 6.398 9.287 10.148 0.3215 -1.2052 0.1659 30632TIP3 OH262794 0.635 2.051 4.750 0.4226 0.4828 0.1046 30632TIP3 H162795 0.669 2.089 4.669 -0.6461 0.9865 -0.1263 30632TIP3 H262796 0.610 1.962 4.727 -0.7828 0.9255 -0.3973 30633TIP3 OH262797 11.639 11.377 1.269 0.0041 -0.1293 0.0289 30633TIP3 H162798 11.704 11.447 1.274 -2.8029 2.8068 -0.5084 30633TIP3 H262799 11.638 11.353 1.176 -1.0374 1.3884 -0.4020 30634TIP3 OH262800 7.587 9.262 12.341 -0.2169 -0.0208 0.1761 30634TIP3 H162801 7.678 9.244 12.364 -0.1272 0.1889 -0.0157 30634TIP3 H262802 7.536 9.210 12.403 0.0270 0.1337 0.5057 30635TIP3 OH262803 9.867 8.302 13.954 -0.4100 0.0382 -0.0104 30635TIP3 H162804 9.897 8.221 13.995 -1.7937 -0.0266 0.9566 30635TIP3 H262805 9.880 8.369 14.021 -0.3370 0.4033 -0.3876 30636TIP3 OH262806 0.057 3.768 4.848 -0.0156 -0.2654 0.2423 30636TIP3 H162807 0.015 3.832 4.789 1.8940 -0.8451 -1.8842 30636TIP3 H262808 12.118 3.696 4.852 -0.7545 0.3437 -0.0305 30637TIP3 OH262809 0.386 1.331 0.079 -0.2394 -0.4230 -0.2783 30637TIP3 H162810 0.398 1.380 15.459 0.5118 0.6712 0.4692 30637TIP3 H262811 0.432 1.382 0.145 0.3879 -2.0245 0.5836 30638TIP3 OH262812 0.000 3.724 10.089 -0.1173 -0.4310 -0.3293 30638TIP3 H162813 12.044 3.736 10.037 0.0837 -1.0367 -0.7818 30638TIP3 H262814 0.038 3.642 10.057 0.6716 -0.1670 -0.0984 30639TIP3 OH262815 6.052 5.615 4.040 -0.5324 -0.3909 -0.0849 30639TIP3 H162816 6.133 5.665 4.032 -0.2415 -0.5401 1.5871 30639TIP3 H262817 5.983 5.681 4.041 -0.1780 -0.0201 1.7346 30640TIP3 OH262818 5.334 1.984 14.115 0.4242 0.1110 -0.1243 30640TIP3 H162819 5.362 1.949 14.031 0.5656 0.5715 -0.2746 30640TIP3 H262820 5.404 2.046 14.139 -0.4198 1.2087 -0.4556 30641TIP3 OH262821 2.813 3.897 3.889 0.1028 -0.2524 0.1576 30641TIP3 H162822 2.785 3.982 3.855 -1.8695 -0.6785 0.5962 30641TIP3 H262823 2.878 3.919 3.956 -2.5086 1.2188 2.4742 30642TIP3 OH262824 3.486 11.180 3.535 -0.4774 0.1241 -0.4284 30642TIP3 H162825 3.456 11.268 3.511 0.4146 0.1970 -1.3021 30642TIP3 H262826 3.581 11.184 3.527 -0.1912 -0.2085 1.9404 30643TIP3 OH262827 6.368 5.000 1.448 -0.2852 -0.0444 -0.1384 30643TIP3 H162828 6.287 4.982 1.495 -1.9500 1.2154 -2.3194 30643TIP3 H262829 6.386 5.093 1.465 1.3649 -0.5496 1.1765 30644TIP3 OH262830 8.791 3.516 11.099 0.2449 -0.1347 -0.3890 30644TIP3 H162831 8.771 3.610 11.096 1.0278 0.1186 1.2138 30644TIP3 H262832 8.880 3.509 11.063 -0.4925 -0.5404 -2.2556 30645TIP3 OH262833 0.960 2.005 2.980 -0.0250 -0.2027 -0.5771 30645TIP3 H162834 0.997 2.080 3.025 -0.3278 0.1653 -0.9374 30645TIP3 H262835 0.867 2.025 2.972 0.1441 0.0735 -2.0138 30646TIP3 OH262836 4.858 6.722 1.095 0.2334 -0.5878 -0.4651 30646TIP3 H162837 4.866 6.738 1.001 -0.9247 -2.5652 -0.9725 30646TIP3 H262838 4.896 6.635 1.108 0.0638 -0.4910 0.8320 30647TIP3 OH262839 5.561 7.638 10.050 -0.2792 -0.3280 0.1620 30647TIP3 H162840 5.576 7.731 10.033 -0.0739 -0.4924 -0.5611 30647TIP3 H262841 5.621 7.618 10.122 0.2102 -0.0776 -0.1744 30648TIP3 OH262842 11.974 11.447 14.529 0.0359 0.5282 -1.1223 30648TIP3 H162843 12.026 11.367 14.536 -1.6886 -0.6180 -0.6575 30648TIP3 H262844 11.899 11.422 14.475 -0.8965 1.6443 -0.3863 30649TIP3 OH262845 8.105 0.124 14.171 -0.9880 -0.2807 -0.5050 30649TIP3 H162846 8.061 0.070 14.237 -1.5613 0.5004 -0.2305 30649TIP3 H262847 8.191 0.083 14.161 -1.4664 -1.3490 -0.4468 30650TIP3 OH262848 5.859 9.854 10.428 0.2013 -0.0839 -0.2059 30650TIP3 H162849 5.834 9.762 10.432 -0.4792 0.1347 1.1877 30650TIP3 H262850 5.955 9.853 10.422 0.3469 -0.8995 1.5552 30651TIP3 OH262851 2.860 0.444 12.013 -0.0788 0.0741 0.4308 30651TIP3 H162852 2.775 0.403 11.996 0.7657 -1.8117 0.5380 30651TIP3 H262853 2.867 0.445 12.109 1.1799 -2.4696 0.4537 30652TIP3 OH262854 4.908 1.445 13.089 0.7107 0.2627 -0.3375 30652TIP3 H162855 4.949 1.410 13.168 1.5973 0.4935 -0.6830 30652TIP3 H262856 4.814 1.440 13.106 0.8328 3.1194 2.0128 30653TIP3 OH262857 10.881 1.418 15.386 -0.1148 -0.1001 -0.0111 30653TIP3 H162858 10.929 1.360 15.326 0.7388 -0.2435 0.7960 30653TIP3 H262859 10.934 1.498 15.389 0.0727 -0.2522 0.8694 30654TIP3 OH262860 6.156 10.486 3.661 0.2986 -0.1840 0.1595 30654TIP3 H162861 6.129 10.398 3.636 2.3363 -0.2564 -2.1747 30654TIP3 H262862 6.252 10.485 3.652 0.2466 3.0534 -3.1499 30655TIP3 OH262863 5.018 0.646 3.017 -0.3260 -0.2303 -0.6723 30655TIP3 H162864 5.081 0.616 2.951 -0.4343 0.2652 -1.0095 30655TIP3 H262865 5.073 0.674 3.090 -0.2212 -1.1481 -0.3872 30656TIP3 OH262866 9.963 9.123 10.469 -0.2033 0.1480 -0.2850 30656TIP3 H162867 9.978 9.202 10.522 1.7127 -0.1728 -0.3019 30656TIP3 H262868 9.874 9.096 10.492 -0.9478 2.3356 -0.3272 30657TIP3 OH262869 0.659 1.232 5.751 -0.4370 0.0167 -0.2260 30657TIP3 H162870 0.691 1.317 5.782 2.4497 -0.6183 -1.2196 30657TIP3 H262871 0.626 1.250 5.663 -0.9285 0.3053 0.0129 30658TIP3 OH262872 11.778 2.458 3.883 -0.0044 0.7109 -0.0025 30658TIP3 H162873 11.840 2.387 3.868 -0.6289 0.5564 -2.3296 30658TIP3 H262874 11.804 2.496 3.967 1.2106 -1.3518 0.6217 30659TIP3 OH262875 6.428 5.573 12.894 0.2324 0.2766 0.0189 30659TIP3 H162876 6.503 5.526 12.932 0.3663 0.8476 0.4767 30659TIP3 H262877 6.352 5.536 12.939 0.1598 -0.8177 -0.9622 30660TIP3 OH262878 10.248 8.326 10.752 0.0399 0.4903 0.1297 30660TIP3 H162879 10.237 8.338 10.846 0.2795 -0.1188 0.2400 30660TIP3 H262880 10.161 8.302 10.721 0.0029 0.5026 0.2233 30661TIP3 OH262881 2.052 0.634 4.051 0.2492 0.0036 0.0681 30661TIP3 H162882 2.041 0.697 4.122 1.1088 0.2350 0.0050 30661TIP3 H262883 1.998 0.668 3.980 -0.9500 -0.4518 0.7385 30662TIP3 OH262884 4.100 10.067 0.389 -0.1254 0.3473 0.1591 30662TIP3 H162885 4.020 10.074 0.441 -1.4070 0.6032 -1.7537 30662TIP3 H262886 4.070 10.067 0.298 2.1163 1.2631 -0.6494 30663TIP3 OH262887 0.147 5.782 12.811 -0.7349 0.3162 0.4216 30663TIP3 H162888 0.154 5.707 12.752 -2.3055 -0.3752 1.0599 30663TIP3 H262889 0.124 5.744 12.895 -0.7698 1.4638 0.9518 30664TIP3 OH262890 6.525 7.789 12.488 1.0958 0.1563 -0.0375 30664TIP3 H162891 6.433 7.804 12.509 1.4327 0.6975 1.1439 30664TIP3 H262892 6.529 7.798 12.393 0.2127 1.8379 0.0338 30665TIP3 OH262893 11.665 5.298 2.161 -0.1910 0.7564 -0.0369 30665TIP3 H162894 11.692 5.276 2.072 -0.6860 -1.8544 0.3621 30665TIP3 H262895 11.741 5.341 2.199 0.9939 -0.4136 -0.9812 30666TIP3 OH262896 4.955 0.443 1.047 0.3332 0.5023 -0.0894 30666TIP3 H162897 5.041 0.402 1.057 0.0451 -0.2978 -0.7831 30666TIP3 H262898 4.920 0.447 1.136 0.4727 -0.5528 0.0289 30667TIP3 OH262899 9.322 11.382 13.800 -0.4494 0.4189 0.1294 30667TIP3 H162900 9.278 11.460 13.765 -1.2154 -0.3159 -0.5987 30667TIP3 H262901 9.290 11.374 13.890 0.5437 1.5993 0.6146 30668TIP3 OH262902 5.028 1.506 14.727 0.1980 0.3668 0.3092 30668TIP3 H162903 5.112 1.473 14.758 -0.5928 0.2399 2.4386 30668TIP3 H262904 5.030 1.491 14.632 1.0145 -3.2209 0.7685 30669TIP3 OH262905 11.031 5.665 9.702 -0.0115 -0.4668 0.3871 30669TIP3 H162906 11.025 5.747 9.653 1.1904 -0.4858 0.1716 30669TIP3 H262907 10.941 5.641 9.720 -0.4517 0.0084 -1.0443 30670TIP3 OH262908 0.798 6.758 3.058 -0.4313 0.2062 0.3105 30670TIP3 H162909 0.750 6.677 3.040 0.5142 -0.0204 -1.4249 30670TIP3 H262910 0.876 6.729 3.106 0.3886 -0.0597 -1.1482 30671TIP3 OH262911 4.367 0.864 2.869 -0.4341 -0.4126 0.5439 30671TIP3 H162912 4.322 0.927 2.813 -0.0092 0.0639 0.7254 30671TIP3 H262913 4.329 0.779 2.846 -0.4927 -0.1831 -0.2275 30672TIP3 OH262914 11.434 8.182 11.079 -0.5973 0.5565 -0.0101 30672TIP3 H162915 11.419 8.207 10.988 0.5880 -2.7004 -1.2622 30672TIP3 H262916 11.355 8.134 11.104 -1.1805 1.9679 0.9524 30673TIP3 OH262917 11.801 7.606 6.048 0.2437 0.8316 -0.2034 30673TIP3 H162918 11.725 7.551 6.029 -0.4102 1.9186 -0.8231 30673TIP3 H262919 11.797 7.619 6.143 -1.4944 2.4585 -0.4465 30674TIP3 OH262920 9.729 3.288 12.067 -0.3937 0.7609 -0.0314 30674TIP3 H162921 9.672 3.354 12.105 -0.1310 1.3146 -0.5744 30674TIP3 H262922 9.818 3.318 12.088 -0.2535 -1.1327 2.5786 30675TIP3 OH262923 7.096 2.006 0.666 -0.0120 -0.0860 -0.0931 30675TIP3 H162924 7.125 1.915 0.663 3.4959 0.8961 0.1694 30675TIP3 H262925 7.076 2.028 0.574 -1.8971 -1.2923 -0.0398 30676TIP3 OH262926 11.093 4.134 3.730 0.1220 -0.5677 -0.0812 30676TIP3 H162927 11.044 4.057 3.759 -0.1507 -0.8742 -1.2824 30676TIP3 H262928 11.028 4.205 3.729 -0.3410 -0.9644 -1.6330 30677TIP3 OH262929 5.201 1.210 13.127 0.1955 0.0172 -0.8407 30677TIP3 H162930 5.295 1.210 13.146 0.0738 -0.4264 -0.1962 30677TIP3 H262931 5.166 1.136 13.177 -0.4322 -0.0931 -1.4205 30678TIP3 OH262932 11.412 6.385 9.798 0.0554 -0.2076 0.0747 30678TIP3 H162933 11.400 6.342 9.882 -0.8869 -1.6594 -0.7629 30678TIP3 H262934 11.506 6.380 9.782 0.0589 -1.3569 0.3409 30679TIP3 OH262935 9.711 11.760 10.256 0.4286 -0.3242 -0.3490 30679TIP3 H162936 9.662 11.762 10.174 0.0310 -0.5777 -0.1214 30679TIP3 H262937 9.691 11.844 10.298 0.1157 -0.4567 -0.2212 30680TIP3 OH262938 4.329 11.924 2.093 -0.2894 -0.1708 -0.3726 30680TIP3 H162939 4.239 11.956 2.108 0.0458 0.1843 1.0149 30680TIP3 H262940 4.354 11.964 2.009 0.2226 3.6598 1.3772 30681TIP3 OH262941 0.034 8.520 3.067 -0.3533 -0.1454 0.0752 30681TIP3 H162942 0.061 8.428 3.060 -1.2849 -0.3638 -1.2285 30681TIP3 H262943 12.062 8.516 3.071 -0.3943 0.7666 0.2410 30682TIP3 OH262944 8.296 1.354 3.107 0.6860 0.1326 -0.0555 30682TIP3 H162945 8.228 1.418 3.125 -2.1329 -2.0699 -1.9157 30682TIP3 H262946 8.341 1.388 3.030 -1.3475 -0.3670 -1.5589 30683TIP3 OH262947 0.072 1.402 0.184 0.2276 0.2610 0.0707 30683TIP3 H162948 0.110 1.402 0.271 1.5504 -0.8719 -0.4643 30683TIP3 H262949 12.122 1.341 0.191 -1.4855 2.3036 1.0536 30684TIP3 OH262950 9.323 4.905 0.912 -0.2645 0.1750 -0.2244 30684TIP3 H162951 9.377 4.925 0.836 0.3411 0.2535 0.2234 30684TIP3 H262952 9.294 4.815 0.899 0.7849 -0.2076 0.0142 30685TIP3 OH262953 6.456 9.573 1.303 -0.1104 -0.2024 0.0931 30685TIP3 H162954 6.543 9.584 1.342 -1.4692 1.8172 2.9436 30685TIP3 H262955 6.416 9.501 1.352 -1.4511 1.6553 1.9182 30686TIP3 OH262956 9.376 10.748 9.708 -0.6297 -0.2136 -0.1806 30686TIP3 H162957 9.337 10.693 9.776 -1.2020 0.4557 0.0402 30686TIP3 H262958 9.408 10.685 9.643 -0.5229 -0.8403 0.4579 30687TIP3 OH262959 1.434 8.984 1.248 0.4690 0.2357 0.7219 30687TIP3 H162960 1.518 8.974 1.203 -0.1861 -1.3849 -0.2336 30687TIP3 H262961 1.412 8.896 1.278 -1.2848 0.4456 0.1940 30688TIP3 OH262962 7.805 3.919 3.042 -0.3993 -0.7218 -0.3108 30688TIP3 H162963 7.775 3.891 3.128 -0.3206 1.2967 0.4142 30688TIP3 H262964 7.855 3.999 3.058 1.9708 -1.7633 -1.9350 30689TIP3 OH262965 7.480 8.659 10.352 0.3353 0.2183 0.3327 30689TIP3 H162966 7.552 8.612 10.395 -0.9703 0.1684 2.6650 30689TIP3 H262967 7.476 8.621 10.264 2.7261 -0.2023 0.3396 30690TIP3 OH262968 5.607 6.857 0.150 0.3578 -0.3377 -0.0121 30690TIP3 H162969 5.534 6.917 0.165 -2.4534 -3.8646 2.6972 30690TIP3 H262970 5.587 6.815 0.066 0.5936 0.3141 -0.3979 30691TIP3 OH262971 1.468 7.426 11.741 -0.2848 0.5319 0.3992 30691TIP3 H162972 1.438 7.517 11.745 -1.2752 0.2173 0.4006 30691TIP3 H262973 1.393 7.374 11.771 0.0674 -0.3221 -0.1438 30692TIP3 OH262974 4.817 0.715 14.531 -0.3671 -0.3565 -0.1358 30692TIP3 H162975 4.793 0.777 14.462 -1.7454 0.8096 1.3102 30692TIP3 H262976 4.756 0.643 14.522 1.9323 -2.2146 -2.5271 30693TIP3 OH262977 11.593 5.217 2.570 -0.0242 0.3836 -0.0017 30693TIP3 H162978 11.652 5.211 2.645 0.6989 2.1364 -0.3853 30693TIP3 H262979 11.521 5.158 2.592 0.3548 0.5556 1.9170 30694TIP3 OH262980 0.509 4.537 5.421 0.0435 0.1766 -0.2056 30694TIP3 H162981 0.554 4.497 5.347 1.3797 1.5052 -0.1615 30694TIP3 H262982 0.577 4.584 5.468 -1.2015 1.3439 0.5127 30695TIP3 OH262983 4.430 2.395 14.640 -0.4440 -0.3452 0.3143 30695TIP3 H162984 4.339 2.371 14.655 -1.3800 2.6119 0.0073 30695TIP3 H262985 4.428 2.454 14.565 1.6692 0.1394 0.5696 30696TIP3 OH262986 0.688 3.380 14.733 0.0195 0.7571 0.0835 30696TIP3 H162987 0.696 3.372 14.828 -1.7338 -0.1748 0.1927 30696TIP3 H262988 0.773 3.414 14.705 0.0651 2.5549 2.1365 30697TIP3 OH262989 7.894 4.077 0.780 -0.2922 0.1950 0.4648 30697TIP3 H162990 7.808 4.074 0.737 0.3292 1.2794 -0.9226 30697TIP3 H262991 7.874 4.073 0.874 -1.9357 1.3390 0.2043 30698TIP3 OH262992 7.013 2.181 4.320 -0.5923 -0.6903 0.3457 30698TIP3 H162993 7.032 2.090 4.342 0.7965 -0.6983 -0.6937 30698TIP3 H262994 7.098 2.225 4.328 -0.8385 0.0882 -1.0065 30699TIP3 OH262995 0.164 0.440 4.691 0.6886 0.1250 0.1539 30699TIP3 H162996 0.243 0.388 4.680 1.0637 0.9049 -1.0702 30699TIP3 H262997 0.112 0.393 4.756 0.9240 -1.8824 -1.0415 30700TIP3 OH262998 6.762 1.459 10.238 0.0620 -0.0239 -0.0529 30700TIP3 H162999 6.699 1.477 10.308 0.6486 1.7870 0.0711 30700TIP3 H263000 6.715 1.481 10.158 0.4572 1.2877 0.0371 30701TIP3 OH263001 3.117 0.250 12.659 0.1257 0.0382 0.5492 30701TIP3 H163002 3.043 0.232 12.717 0.2546 -0.1393 0.6608 30701TIP3 H263003 3.116 0.345 12.648 -1.2152 -0.1089 -0.9195 30702TIP3 OH263004 10.600 10.385 5.154 -0.5104 -0.0100 0.1669 30702TIP3 H163005 10.539 10.413 5.223 -0.6134 0.4470 -0.1029 30702TIP3 H263006 10.635 10.467 5.119 -0.2618 -0.2500 -0.1482 30703TIP3 OH263007 8.883 0.063 13.809 -0.5019 -0.0320 -0.5743 30703TIP3 H163008 8.915 12.113 13.861 -2.2195 -0.9263 -0.7140 30703TIP3 H263009 8.958 0.123 13.804 -0.1395 0.0112 2.7454 30704TIP3 OH263010 9.570 5.614 2.227 -0.2422 -0.3738 -0.1113 30704TIP3 H163011 9.656 5.593 2.189 -0.1244 -0.6355 0.2924 30704TIP3 H263012 9.509 5.607 2.153 0.4311 2.6345 -1.0879 30705TIP3 OH263013 5.653 6.766 11.241 0.2565 0.1399 -0.2160 30705TIP3 H163014 5.672 6.859 11.252 -0.0777 0.1739 0.0744 30705TIP3 H263015 5.734 6.730 11.203 0.6626 0.4122 0.3734 30706TIP3 OH263016 7.017 9.879 12.776 0.0426 0.2218 0.3544 30706TIP3 H163017 7.016 9.952 12.838 -0.3713 -0.0846 0.7161 30706TIP3 H263018 6.953 9.903 12.709 -0.6126 -0.1197 0.8476 30707TIP3 OH263019 9.779 7.789 14.295 -0.7000 -0.1441 -0.0549 30707TIP3 H163020 9.743 7.873 14.324 -0.6859 -0.2497 0.2674 30707TIP3 H263021 9.743 7.777 14.207 0.5535 0.9669 -0.7596 30708TIP3 OH263022 5.706 0.555 11.622 -0.4280 -0.1294 0.6927 30708TIP3 H163023 5.689 0.530 11.713 -0.6593 -0.8380 0.4601 30708TIP3 H263024 5.626 0.531 11.575 0.1121 -0.8292 0.1017 30709TIP3 OH263025 6.834 9.703 14.082 0.2482 -0.3371 0.8341 30709TIP3 H163026 6.859 9.644 14.153 -0.6921 -0.7686 0.8253 30709TIP3 H263027 6.872 9.664 14.003 -1.6758 -1.8530 0.5841 30710TIP3 OH263028 6.116 2.897 0.141 -0.0363 0.4427 -0.3123 30710TIP3 H163029 6.088 2.831 0.204 -1.4135 2.0918 0.8881 30710TIP3 H263030 6.134 2.847 0.061 1.0948 -1.6126 1.1390 30711TIP3 OH263031 8.950 0.354 10.573 -0.5528 0.2251 0.3022 30711TIP3 H163032 8.941 0.274 10.626 0.3834 -1.0258 -1.3209 30711TIP3 H263033 8.995 0.416 10.630 1.2502 -1.3831 0.7146 30712TIP3 OH263034 7.457 7.956 3.170 0.0190 -0.1923 -0.3340 30712TIP3 H163035 7.459 7.947 3.075 1.0635 -0.2241 -0.3302 30712TIP3 H263036 7.488 7.871 3.202 -0.4493 -0.2253 0.0416 30713TIP3 OH263037 5.198 1.050 10.569 0.0616 -0.1402 0.6889 30713TIP3 H163038 5.219 0.997 10.646 -1.0282 0.3771 1.3659 30713TIP3 H263039 5.110 1.021 10.544 -0.4641 1.1730 0.9435 30714TIP3 OH263040 9.118 8.067 2.059 0.2560 -0.0859 0.3833 30714TIP3 H163041 9.100 8.037 2.148 -0.9128 -0.6550 -0.0220 30714TIP3 H263042 9.117 8.162 2.066 1.0111 -0.1254 1.1315 30715TIP3 OH263043 9.907 9.011 13.089 -0.1903 0.0525 -0.0887 30715TIP3 H163044 9.987 9.056 13.116 0.7519 -1.6741 0.1954 30715TIP3 H263045 9.883 9.051 13.006 2.5640 -1.1504 -1.6043 30716TIP3 OH263046 2.458 3.697 1.097 0.0929 0.3189 -0.1157 30716TIP3 H163047 2.539 3.671 1.053 0.0870 -1.5667 0.8863 30716TIP3 H263048 2.391 3.639 1.060 -0.2710 0.0157 0.9852 30717TIP3 OH263049 8.181 6.077 12.187 -0.5180 -0.5336 -0.0546 30717TIP3 H163050 8.176 5.997 12.135 0.4727 -1.0620 0.6104 30717TIP3 H263051 8.260 6.065 12.241 -0.3549 0.8981 0.0537 30718TIP3 OH263052 6.657 10.612 4.144 -0.3827 -0.6498 -0.1602 30718TIP3 H163053 6.578 10.560 4.132 -0.9827 0.4285 -1.0145 30718TIP3 H263054 6.665 10.621 4.239 -2.1475 0.5018 -0.0828 30719TIP3 OH263055 0.668 5.321 12.674 -0.2656 -0.6140 0.1596 30719TIP3 H163056 0.720 5.400 12.663 -1.1120 0.0295 0.6740 30719TIP3 H263057 0.611 5.317 12.597 -0.7431 -0.3145 0.4927 30720TIP3 OH263058 4.821 7.919 11.751 0.1586 0.2208 -0.2243 30720TIP3 H163059 4.818 7.826 11.728 1.6853 0.0925 -0.0561 30720TIP3 H263060 4.778 7.964 11.679 -2.0939 -0.7054 0.4718 30721TIP3 OH263061 4.018 7.978 3.717 -0.4443 -0.4894 0.0211 30721TIP3 H163062 4.062 7.914 3.662 -0.1318 -1.3331 1.2107 30721TIP3 H263063 4.070 7.981 3.797 -2.0682 -0.8957 1.1440 30722TIP3 OH263064 5.055 1.589 3.349 0.4399 0.3254 -0.0443 30722TIP3 H163065 5.024 1.538 3.275 -1.5819 -0.2054 1.0806 30722TIP3 H263066 4.975 1.619 3.393 1.5699 2.0273 0.9764 30723TIP3 OH263067 0.545 6.234 5.405 -0.1960 -0.4667 0.1585 30723TIP3 H163068 0.505 6.168 5.462 0.9493 -0.6814 0.7471 30723TIP3 H263069 0.576 6.184 5.329 -0.9300 -0.3112 -0.2607 30724TIP3 OH263070 0.815 0.614 5.136 0.0226 -0.4704 -0.2588 30724TIP3 H163071 0.785 0.665 5.061 -2.2320 -0.1791 0.7574 30724TIP3 H263072 0.747 0.627 5.202 1.2689 -1.8000 1.3652 30725TIP3 OH263073 3.396 8.683 11.374 0.7255 0.2902 0.3410 30725TIP3 H163074 3.371 8.773 11.396 -0.8146 -0.2333 0.8450 30725TIP3 H263075 3.491 8.687 11.361 0.6468 2.0212 0.1409 30726TIP3 OH263076 3.928 3.658 14.888 -0.0519 -0.2022 0.2771 30726TIP3 H163077 4.002 3.600 14.868 -2.2498 -3.1985 0.3331 30726TIP3 H263078 3.925 3.662 14.983 1.4078 1.9698 0.3176 30727TIP3 OH263079 10.074 10.789 11.825 -0.2587 0.1227 -0.1126 30727TIP3 H163080 10.166 10.768 11.810 0.6171 2.5649 1.2082 30727TIP3 H263081 10.074 10.837 11.908 -2.8955 -0.7601 0.4875 30728TIP3 OH263082 11.275 11.895 1.074 0.0930 -0.4992 0.3025 30728TIP3 H163083 11.206 11.849 1.027 -0.6435 0.8024 0.0574 30728TIP3 H263084 11.230 11.943 1.143 0.6289 0.9846 -0.3346 30729TIP3 OH263085 0.107 10.538 12.906 0.7853 -1.2410 0.3498 30729TIP3 H163086 0.096 10.444 12.890 -0.0030 -1.0697 -0.1515 30729TIP3 H263087 0.186 10.544 12.960 1.7275 -2.0824 -0.8786 30730TIP3 OH263088 0.165 0.527 0.899 0.0515 -0.1885 -0.4140 30730TIP3 H163089 0.087 0.568 0.863 -1.3461 -0.4350 2.1221 30730TIP3 H263090 0.182 0.452 0.841 -1.1538 0.2848 -1.4124 30731TIP3 OH263091 6.447 3.247 4.877 -0.2972 0.1668 -0.4310 30731TIP3 H163092 6.363 3.293 4.876 -0.7292 -0.6006 -0.5540 30731TIP3 H263093 6.467 3.237 4.971 -1.3754 -1.4319 -0.3257 30732TIP3 OH263094 7.772 3.988 4.715 0.3232 -0.0401 -0.7094 30732TIP3 H163095 7.780 3.901 4.755 -2.5535 -1.0793 -2.1737 30732TIP3 H263096 7.860 4.026 4.725 1.1913 -2.3274 1.6418 30733TIP3 OH263097 4.881 3.819 0.547 0.1457 -0.5984 0.1066 30733TIP3 H163098 4.850 3.875 0.476 -0.6394 -1.8460 -0.5503 30733TIP3 H263099 4.838 3.854 0.625 1.0568 0.8127 0.0159 30734TIP3 OH263100 4.848 3.399 0.972 0.2949 -0.4466 -0.2497 30734TIP3 H163101 4.784 3.469 0.962 1.1673 0.3274 -0.5786 30734TIP3 H263102 4.933 3.442 0.963 0.8649 -1.4886 -0.0996 30735TIP3 OH263103 3.568 1.334 10.341 0.3097 0.2764 -0.0582 30735TIP3 H163104 3.551 1.351 10.249 -0.7586 -0.2784 0.0196 30735TIP3 H263105 3.659 1.304 10.344 0.3037 0.1579 -0.9453 30736TIP3 OH263106 5.135 2.022 3.002 0.4919 -0.0879 -0.1910 30736TIP3 H163107 5.129 2.111 3.035 1.7027 -0.7830 2.1404 30736TIP3 H263108 5.068 1.974 3.051 0.7534 -0.7123 -0.4378 30737TIP3 OH263109 2.553 2.578 1.481 0.2090 -0.3217 -0.4983 30737TIP3 H163110 2.463 2.590 1.451 -0.1855 0.0582 0.7825 30737TIP3 H263111 2.548 2.511 1.549 0.5826 0.9467 0.8446 30738TIP3 OH263112 5.270 0.832 12.881 -0.4536 -0.1870 -0.0764 30738TIP3 H163113 5.204 0.898 12.901 0.8434 0.9094 0.7606 30738TIP3 H263114 5.287 0.789 12.965 1.4254 1.0252 0.2019 30739TIP3 OH263115 3.350 2.830 14.565 -0.5494 0.5682 0.0421 30739TIP3 H163116 3.305 2.749 14.539 -0.7036 0.7344 -0.2094 30739TIP3 H263117 3.319 2.848 14.653 1.2671 -0.9486 1.0748 30740TIP3 OH263118 8.867 4.150 11.532 0.0402 0.2241 -0.5309 30740TIP3 H163119 8.784 4.109 11.506 -0.3478 -0.9667 2.2073 30740TIP3 H263120 8.844 4.242 11.546 -0.6541 0.0662 -0.5681 30741TIP3 OH263121 2.830 10.923 3.458 0.7961 -0.3604 0.2755 30741TIP3 H163122 2.807 10.931 3.365 1.4592 -1.1071 0.0298 30741TIP3 H263123 2.908 10.977 3.468 1.3155 -1.0649 0.1528 30742TIP3 OH263124 2.112 3.156 3.355 1.1328 0.1558 0.1275 30742TIP3 H163125 2.201 3.140 3.386 2.0157 0.4255 -2.0932 30742TIP3 H263126 2.123 3.209 3.275 -0.9473 -0.6363 -0.7582 30743TIP3 OH263127 4.680 9.193 3.028 0.3471 -0.1584 -1.5222 30743TIP3 H163128 4.726 9.110 3.020 0.2351 -0.3079 -0.6820 30743TIP3 H263129 4.608 9.175 3.088 0.4737 0.6151 -1.1289 30744TIP3 OH263130 7.548 2.358 1.195 -0.0855 0.1716 0.1351 30744TIP3 H163131 7.606 2.382 1.123 -1.9484 1.5247 -0.9786 30744TIP3 H263132 7.603 2.369 1.273 1.3126 0.8715 -0.8963 30745TIP3 OH263133 11.489 8.038 1.181 -0.7902 0.5132 -0.6714 30745TIP3 H163134 11.568 7.993 1.211 -0.4434 -0.6125 -3.0935 30745TIP3 H263135 11.516 8.129 1.168 0.6152 -0.1429 -2.9327 30746TIP3 OH263136 8.727 10.695 12.179 -0.5545 -0.7276 -0.1530 30746TIP3 H163137 8.634 10.713 12.194 -0.4570 0.8868 -1.3487 30746TIP3 H263138 8.767 10.702 12.266 -1.2495 0.5321 0.0811 30747TIP3 OH263139 8.447 2.217 9.822 0.2579 0.1951 -0.3836 30747TIP3 H163140 8.471 2.275 9.894 -0.4188 0.9653 -0.7688 30747TIP3 H263141 8.474 2.130 9.852 -1.8424 0.1670 1.6809 30748TIP3 OH263142 9.411 8.987 0.686 0.0642 -0.9081 -0.1102 30748TIP3 H163143 9.436 8.941 0.606 3.0650 2.1214 -1.1824 30748TIP3 H263144 9.340 9.045 0.659 0.1371 -0.8788 -0.2430 30749TIP3 OH263145 9.259 2.560 1.541 -0.1040 -0.4239 -0.5242 30749TIP3 H163146 9.253 2.637 1.484 -1.5450 0.8111 1.1646 30749TIP3 H263147 9.348 2.564 1.577 -0.8742 2.0582 1.4894 30750TIP3 OH263148 0.644 5.728 1.951 0.3794 0.4462 -0.2695 30750TIP3 H163149 0.613 5.815 1.976 -0.0709 0.7723 -1.8408 30750TIP3 H263150 0.572 5.669 1.974 0.3227 0.6188 -0.0069 30751TIP3 OH263151 2.774 1.536 13.945 1.0974 0.1678 0.8926 30751TIP3 H163152 2.698 1.581 13.907 1.2283 -0.3656 -0.0146 30751TIP3 H263153 2.848 1.569 13.894 1.0387 -2.1873 -0.8585 30752TIP3 OH263154 6.711 1.978 5.249 0.4209 -0.7854 0.2617 30752TIP3 H163155 6.792 1.997 5.201 0.6222 -0.1692 0.8398 30752TIP3 H263156 6.718 1.885 5.270 1.1737 -0.6471 0.6556 30753TIP3 OH263157 9.372 3.249 13.128 -0.1254 0.1213 -0.5350 30753TIP3 H163158 9.314 3.325 13.124 -1.0821 -0.4942 0.8381 30753TIP3 H263159 9.450 3.280 13.175 -0.4366 0.3066 -0.1370 30754TIP3 OH263160 8.224 1.285 3.509 -0.5076 0.2645 0.3066 30754TIP3 H163161 8.196 1.241 3.589 -1.1469 -1.1329 -0.6430 30754TIP3 H263162 8.145 1.289 3.455 -0.2169 1.6965 -0.0407 30755TIP3 OH263163 2.943 3.006 1.003 -0.5419 0.1267 -0.4981 30755TIP3 H163164 2.977 2.917 1.006 -0.2217 0.2752 0.7433 30755TIP3 H263165 2.914 3.024 1.092 -0.0911 1.4605 -0.6010 30756TIP3 OH263166 11.035 10.916 5.080 -0.1844 -0.4233 -0.2257 30756TIP3 H163167 11.128 10.902 5.061 -0.1153 -0.8746 0.3837 30756TIP3 H263168 11.005 10.831 5.114 -0.6158 -0.0497 0.3477 30757TIP3 OH263169 8.847 6.289 13.736 0.3852 -0.7685 -0.1924 30757TIP3 H163170 8.882 6.365 13.781 0.7295 -0.1998 -1.3886 30757TIP3 H263171 8.802 6.324 13.660 -0.1329 -1.7125 -0.3443 30758TIP3 OH263172 8.493 11.867 13.272 0.1697 -0.2650 0.7011 30758TIP3 H163173 8.495 11.926 13.196 0.4764 0.1459 1.0279 30758TIP3 H263174 8.450 11.918 13.341 -2.2932 -1.4266 0.1565 30759TIP3 OH263175 10.401 5.774 3.072 0.4384 -0.0609 0.1372 30759TIP3 H163176 10.389 5.802 2.981 -0.8876 0.9575 0.5951 30759TIP3 H263177 10.480 5.720 3.070 -0.0380 -0.7779 -1.7763 30760TIP3 OH263178 1.497 3.029 3.017 0.2497 -0.1092 -0.5505 30760TIP3 H163179 1.556 2.992 3.082 1.9895 2.2960 -0.6537 30760TIP3 H263180 1.410 3.017 3.056 0.9907 -1.2126 0.9071 30761TIP3 OH263181 5.308 4.034 4.060 0.2656 -0.1659 0.1146 30761TIP3 H163182 5.357 4.010 3.982 0.2745 -0.4007 0.1905 30761TIP3 H263183 5.216 4.024 4.035 0.0935 2.7874 -0.8725 30762TIP3 OH263184 3.080 4.509 11.988 0.7350 -0.4014 0.1157 30762TIP3 H163185 3.110 4.592 11.951 -1.4935 0.1816 -0.5165 30762TIP3 H263186 3.139 4.444 11.950 0.2980 0.4934 -2.3106 30763TIP3 OH263187 8.615 4.138 15.418 -0.2775 0.8831 -1.7193 30763TIP3 H163188 8.606 4.043 15.411 0.8527 0.6733 -0.7652 30763TIP3 H263189 8.533 4.173 15.386 0.3963 -0.2674 -5.0344 30764TIP3 OH263190 5.350 2.436 10.431 0.1388 0.0902 0.3518 30764TIP3 H163191 5.266 2.478 10.412 0.0964 0.5731 1.5175 30764TIP3 H263192 5.326 2.346 10.454 0.1641 -0.4164 -1.4418 30765TIP3 OH263193 8.615 8.696 14.719 -0.2316 0.3412 -0.2601 30765TIP3 H163194 8.604 8.703 14.624 -0.4540 -1.8685 -0.4548 30765TIP3 H263195 8.526 8.686 14.753 -0.0977 0.4209 0.1170 30766TIP3 OH263196 11.852 11.986 12.122 -0.1446 0.5367 -0.0198 30766TIP3 H163197 11.824 12.064 12.074 -1.9385 -0.0398 0.0082 30766TIP3 H263198 11.793 11.982 12.197 2.5398 1.3708 2.3135 30767TIP3 OH263199 4.012 10.866 0.770 -0.3661 -0.2671 0.1303 30767TIP3 H163200 3.946 10.912 0.718 0.0547 0.3300 0.1056 30767TIP3 H263201 3.972 10.856 0.857 0.6616 3.0746 1.1700 30768TIP3 OH263202 3.637 11.483 1.672 0.1221 0.2535 -0.1189 30768TIP3 H163203 3.571 11.463 1.738 -0.5409 -0.2652 -0.9239 30768TIP3 H263204 3.588 11.485 1.589 1.4551 -2.4792 -1.0755 30769TIP3 OH263205 2.316 7.458 0.770 0.0380 0.1322 0.2576 30769TIP3 H163206 2.223 7.454 0.748 -0.1049 0.2174 0.8284 30769TIP3 H263207 2.323 7.530 0.833 0.3737 -0.3371 0.7679 30770TIP3 OH263208 8.649 0.478 0.607 0.3145 0.0278 -0.3738 30770TIP3 H163209 8.572 0.493 0.553 0.1120 1.5561 0.3045 30770TIP3 H263210 8.723 0.494 0.548 0.1113 0.0015 -0.6385 30771TIP3 OH263211 7.230 10.207 1.855 0.6475 0.1005 -0.2245 30771TIP3 H163212 7.154 10.169 1.899 -0.7593 1.5539 -1.2836 30771TIP3 H263213 7.288 10.133 1.839 -1.9666 -1.7074 -2.2528 30772TIP3 OH263214 6.059 0.144 14.383 -0.0191 -0.6398 0.4712 30772TIP3 H163215 6.127 0.135 14.317 0.0183 -0.9053 0.5447 30772TIP3 H263216 6.060 0.236 14.407 -2.0567 0.1601 -2.0888 30773TIP3 OH263217 1.879 9.514 14.942 0.2519 -0.1000 0.3824 30773TIP3 H163218 1.862 9.500 15.035 -0.6254 -2.5701 -0.0948 30773TIP3 H263219 1.970 9.544 14.939 0.5124 -0.6151 1.9772 30774TIP3 OH263220 0.272 11.288 13.262 -0.0469 -0.1179 0.1920 30774TIP3 H163221 0.338 11.311 13.327 -0.9977 -2.5761 2.1959 30774TIP3 H263222 0.321 11.252 13.188 0.9824 1.2554 0.1835 30775TIP3 OH263223 8.603 1.627 2.530 0.3645 0.0567 0.5858 30775TIP3 H163224 8.568 1.701 2.580 0.2538 -1.4251 2.8680 30775TIP3 H263225 8.697 1.629 2.546 0.3807 -0.2009 0.5389 30776TIP3 OH263226 6.667 1.676 11.909 -0.7399 -0.1791 0.0920 30776TIP3 H163227 6.617 1.737 11.964 -0.8681 -0.7735 0.6421 30776TIP3 H263228 6.664 1.715 11.822 -0.8189 0.6033 0.4380 30777TIP3 OH263229 2.368 4.887 14.461 0.0479 0.6047 0.1309 30777TIP3 H163230 2.395 4.957 14.402 -0.6731 0.1404 -0.7742 30777TIP3 H263231 2.329 4.821 14.404 -0.2699 -0.0523 1.0825 30778TIP3 OH263232 10.068 0.707 1.193 0.3087 -0.3765 0.0047 30778TIP3 H163233 10.105 0.746 1.113 -0.2048 -1.8119 -0.9779 30778TIP3 H263234 10.141 0.662 1.234 0.3672 -0.4676 -0.1955 30779TIP3 OH263235 11.731 6.670 0.212 -0.1552 0.0046 -0.2737 30779TIP3 H163236 11.809 6.643 0.164 -0.1180 -0.6700 0.1547 30779TIP3 H263237 11.661 6.672 0.146 0.2005 0.5428 -0.6424 30780TIP3 OH263238 0.006 10.711 11.315 -0.3172 0.2466 -0.0897 30780TIP3 H163239 0.007 10.657 11.394 -1.4781 -2.1499 -1.5868 30780TIP3 H263240 0.093 10.700 11.277 0.4124 1.7987 1.0323 30781TIP3 OH263241 8.107 0.257 9.418 0.1667 0.1750 -0.8127 30781TIP3 H163242 8.071 0.340 9.388 -0.3905 0.1670 -0.1948 30781TIP3 H263243 8.200 0.275 9.435 0.3788 0.3040 -2.0224 30782TIP3 OH263244 0.458 9.241 11.099 -0.2860 0.0586 0.4634 30782TIP3 H163245 0.539 9.270 11.057 -0.1043 -0.1352 0.6773 30782TIP3 H263246 0.478 9.238 11.193 -1.3316 2.6531 0.8507 30783TIP3 OH263247 11.703 7.657 2.882 0.2331 0.0767 0.6255 30783TIP3 H163248 11.628 7.619 2.927 -0.6224 0.0582 -0.7849 30783TIP3 H263249 11.715 7.743 2.924 -0.4388 -0.0047 0.9986 30784TIP3 OH263250 7.550 1.278 4.763 -0.3604 -0.4795 0.6821 30784TIP3 H163251 7.600 1.266 4.844 -1.1058 -0.6613 1.1224 30784TIP3 H263252 7.531 1.189 4.734 0.9431 -0.4458 -0.3640 30785TIP3 OH263253 1.760 8.161 3.996 0.1604 0.1901 -0.3583 30785TIP3 H163254 1.747 8.256 3.997 1.4903 0.3905 0.6881 30785TIP3 H263255 1.852 8.149 3.976 0.3667 -0.7982 1.0040 30786TIP3 OH263256 3.537 8.215 11.677 0.1228 -0.4390 0.0387 30786TIP3 H163257 3.563 8.269 11.752 1.9793 0.6771 -1.3411 30786TIP3 H263258 3.571 8.128 11.698 0.1109 -0.2791 0.7545 30787TIP3 OH263259 3.562 0.738 1.553 -0.0125 -0.4025 -0.0174 30787TIP3 H163260 3.567 0.645 1.534 2.3501 -0.1063 -1.2418 30787TIP3 H263261 3.644 0.759 1.596 -0.8697 0.9861 1.0511 30788TIP3 OH263262 6.280 5.529 9.597 -0.1414 0.6031 0.2916 30788TIP3 H163263 6.257 5.439 9.577 -1.7788 1.1330 -0.4364 30788TIP3 H263264 6.296 5.530 9.692 -2.4115 -0.0509 0.7523 30789TIP3 OH263265 0.226 9.495 9.383 0.3169 -0.7992 0.0119 30789TIP3 H163266 0.179 9.578 9.389 -1.1818 -1.6827 1.0575 30789TIP3 H263267 0.282 9.505 9.306 -0.6168 0.7824 -0.5009 30790TIP3 OH263268 11.617 5.032 14.998 0.3613 -0.3484 -0.2041 30790TIP3 H163269 11.566 5.108 15.026 -0.9139 -0.3393 -2.3473 30790TIP3 H263270 11.708 5.062 15.002 0.0427 0.5395 1.0804 30791TIP3 OH263271 0.876 3.048 0.835 -0.0326 0.0472 -0.1638 30791TIP3 H163272 0.901 2.983 0.769 -1.5374 -1.1149 0.3531 30791TIP3 H263273 0.922 3.128 0.808 1.2951 -1.0179 -1.2289 30792TIP3 OH263274 11.260 6.457 4.513 -0.3253 0.5389 -0.7021 30792TIP3 H163275 11.276 6.524 4.447 -0.5512 0.3114 -0.9862 30792TIP3 H263276 11.298 6.377 4.478 -0.0774 0.5075 -0.3731 30793TIP3 OH263277 7.426 2.606 4.536 -0.3436 -0.3956 -0.0846 30793TIP3 H163278 7.454 2.564 4.617 -1.8156 -0.1630 0.5714 30793TIP3 H263279 7.494 2.584 4.472 0.8717 -0.5334 1.2209 30794TIP3 OH263280 10.236 7.061 2.040 -0.0146 0.7781 0.1685 30794TIP3 H163281 10.219 7.153 2.057 -1.4036 0.6668 -0.5048 30794TIP3 H263282 10.244 7.055 1.945 3.2111 0.6727 0.3413 30795TIP3 OH263283 11.788 7.518 14.462 0.3370 -0.2531 0.7854 30795TIP3 H163284 11.746 7.602 14.447 0.3260 0.1856 2.8891 30795TIP3 H263285 11.732 7.474 14.526 1.7420 -0.6883 1.7822 30796TIP3 OH263286 11.729 6.619 11.111 -0.3134 -0.2345 -0.1734 30796TIP3 H163287 11.661 6.633 11.044 1.2579 -1.2379 -2.0883 30796TIP3 H263288 11.777 6.543 11.080 1.8133 0.5422 1.0270 30797TIP3 OH263289 0.344 6.573 5.152 0.2514 -0.0509 0.2594 30797TIP3 H163290 0.323 6.557 5.060 -0.9293 0.5696 0.3996 30797TIP3 H263291 0.337 6.487 5.194 -1.7806 0.0359 0.2185 30798TIP3 OH263292 4.576 5.822 13.404 -0.3488 0.0274 0.0911 30798TIP3 H163293 4.513 5.779 13.461 0.2031 -0.2779 0.4822 30798TIP3 H263294 4.524 5.854 13.330 -1.1312 0.7223 0.9195 30799TIP3 OH263295 10.191 0.201 14.869 0.1142 0.2306 0.2627 30799TIP3 H163296 10.145 0.174 14.789 1.1167 -0.5133 -0.0848 30799TIP3 H263297 10.234 0.283 14.846 -0.5358 0.6168 0.4030 30800TIP3 OH263298 7.379 9.641 11.731 0.9867 -0.3596 0.1173 30800TIP3 H163299 7.301 9.695 11.721 2.3550 2.0801 1.6081 30800TIP3 H263300 7.347 9.557 11.765 -1.1392 -0.2801 -1.4929 30801TIP3 OH263301 2.613 10.207 1.773 0.5363 -0.1642 -0.1892 30801TIP3 H163302 2.552 10.235 1.842 0.2431 -1.7348 0.2228 30801TIP3 H263303 2.700 10.230 1.808 0.4089 -1.1558 0.8385 30802TIP3 OH263304 0.806 7.809 11.623 0.4224 -0.1860 0.2227 30802TIP3 H163305 0.848 7.788 11.540 -1.0132 0.9126 -0.8409 30802TIP3 H263306 0.716 7.780 11.612 -0.5987 2.6658 0.1780 30803TIP3 OH263307 4.375 5.631 15.427 0.1091 0.2428 -0.0388 30803TIP3 H163308 4.325 5.695 15.376 2.1738 1.6214 -0.4356 30803TIP3 H263309 4.460 5.672 15.441 2.5260 -3.3282 -2.4586 30804TIP3 OH263310 3.213 4.584 13.099 -0.1686 0.2339 -0.0052 30804TIP3 H163311 3.280 4.638 13.056 -0.9300 0.9780 -0.2773 30804TIP3 H263312 3.136 4.592 13.043 -0.2618 -1.3073 -0.1605 30805TIP3 OH263313 5.305 3.972 12.272 0.2873 -0.3492 0.6423 30805TIP3 H163314 5.368 4.035 12.306 2.6679 -2.8619 1.2209 30805TIP3 H263315 5.287 3.913 12.345 -2.7433 0.1808 0.4573 30806TIP3 OH263316 6.233 6.738 10.176 -0.0621 0.0103 -0.1828 30806TIP3 H163317 6.272 6.673 10.118 -1.4461 -0.7398 -0.3182 30806TIP3 H263318 6.303 6.762 10.236 0.8469 -0.6283 -0.9604 30807TIP3 OH263319 5.084 2.505 10.292 -0.1363 0.0521 0.2386 30807TIP3 H163320 5.134 2.436 10.249 -0.8075 -0.2821 -0.0339 30807TIP3 H263321 5.036 2.460 10.361 -1.4516 0.0066 -0.6532 30808TIP3 OH263322 0.615 4.885 3.760 -0.4775 -0.2898 0.1446 30808TIP3 H163323 0.647 4.803 3.797 0.4372 0.5032 1.1680 30808TIP3 H263324 0.692 4.940 3.753 -1.1479 0.6340 -0.1633 30809TIP3 OH263325 10.956 9.451 3.584 -0.0519 -0.2799 -0.2243 30809TIP3 H163326 10.933 9.508 3.657 -0.0100 -0.7728 0.1784 30809TIP3 H263327 11.043 9.419 3.605 -0.0210 -0.3874 -0.5130 30810TIP3 OH263328 6.904 3.659 10.508 0.1452 0.1486 0.2902 30810TIP3 H163329 6.900 3.665 10.412 -0.8596 0.6220 0.3491 30810TIP3 H263330 6.813 3.659 10.536 0.3660 -1.8569 1.1653 30811TIP3 OH263331 11.792 9.099 14.526 0.1697 -0.0066 0.5300 30811TIP3 H163332 11.740 9.178 14.514 -0.3845 -0.6016 -1.5075 30811TIP3 H263333 11.727 9.028 14.530 0.7281 -0.5353 0.3924 30812TIP3 OH263334 7.924 5.162 1.569 -0.4608 -0.0974 0.0068 30812TIP3 H163335 7.892 5.225 1.634 -1.7897 0.1170 -0.8091 30812TIP3 H263336 7.850 5.150 1.509 1.5798 1.9844 -3.2356 30813TIP3 OH263337 9.237 8.794 3.380 0.5807 -0.3248 -0.5802 30813TIP3 H163338 9.302 8.788 3.450 0.0327 0.1876 -0.0109 30813TIP3 H263339 9.199 8.881 3.390 0.7451 -0.1017 -1.7520 30814TIP3 OH263340 11.942 9.056 12.945 0.4205 0.0190 0.7215 30814TIP3 H163341 11.849 9.041 12.930 0.4571 0.5362 -0.0485 30814TIP3 H263342 11.945 9.124 13.012 0.2477 0.2761 0.4671 30815TIP3 OH263343 1.506 0.224 13.843 0.1985 0.1199 0.2247 30815TIP3 H163344 1.545 0.142 13.812 -0.8588 -0.0189 -0.7709 30815TIP3 H263345 1.546 0.292 13.789 -1.8282 -0.1449 -1.7275 30816TIP3 OH263346 0.319 6.890 0.031 -0.0302 0.3027 -1.0824 30816TIP3 H163347 0.387 6.951 0.060 0.0790 -0.6646 0.8426 30816TIP3 H263348 0.367 6.823 15.443 0.2355 0.3012 -0.8240 30817TIP3 OH263349 10.506 5.616 3.924 -0.1351 -0.6699 0.1025 30817TIP3 H163350 10.455 5.563 3.862 -1.2884 -0.3563 0.7593 30817TIP3 H263351 10.568 5.554 3.963 -0.2339 -1.1362 -0.4627 30818TIP3 OH263352 1.221 10.458 14.179 -0.1385 0.0508 -0.5840 30818TIP3 H163353 1.304 10.416 14.156 -0.3418 -0.5486 -0.2460 30818TIP3 H263354 1.235 10.550 14.161 0.2650 -0.1824 -1.4998 30819TIP3 OH263355 0.494 3.434 0.200 -0.3640 -0.1915 -0.4107 30819TIP3 H163356 0.559 3.365 0.216 -1.1656 -0.9599 -0.3930 30819TIP3 H263357 0.444 3.438 0.281 0.1288 0.9260 -0.1489 30820TIP3 OH263358 2.305 6.994 0.770 0.0399 0.9401 -0.1796 30820TIP3 H163359 2.334 7.068 0.718 -0.6093 1.9686 0.8797 30820TIP3 H263360 2.242 6.948 0.714 1.0869 0.6572 -1.1682 30821TIP3 OH263361 2.080 3.939 12.526 -0.1491 0.0456 -0.1849 30821TIP3 H163362 2.027 4.011 12.559 1.1317 1.6153 -1.4180 30821TIP3 H263363 2.157 3.937 12.584 -0.5305 -0.8766 0.3240 30822TIP3 OH263364 0.426 0.329 0.708 0.0886 0.3512 0.3956 30822TIP3 H163365 0.436 0.396 0.776 1.3066 1.6608 -1.0035 30822TIP3 H263366 0.338 0.342 0.674 -0.6458 -0.5050 1.8651 30823TIP3 OH263367 0.077 3.719 3.923 -0.0233 0.3929 -0.2389 30823TIP3 H163368 0.046 3.741 3.835 -0.2788 1.9020 0.2053 30823TIP3 H263369 0.165 3.757 3.929 -0.1144 0.5438 0.2407 30824TIP3 OH263370 7.503 3.050 1.862 -0.7993 0.4394 -0.0861 30824TIP3 H163371 7.531 3.016 1.777 0.8572 0.4504 0.4277 30824TIP3 H263372 7.486 2.972 1.915 -0.6866 0.4340 -0.0590 30825TIP3 OH263373 5.883 9.955 9.598 -0.1283 -0.1397 0.0670 30825TIP3 H163374 5.939 10.033 9.601 -0.1597 -0.0098 -1.4768 30825TIP3 H263375 5.825 9.971 9.523 -0.4001 -1.4767 -0.0319 30826TIP3 OH263376 11.615 2.163 13.390 -0.2677 -0.1924 -0.7247 30826TIP3 H163377 11.616 2.239 13.449 -0.9780 -0.5201 -0.2692 30826TIP3 H263378 11.571 2.195 13.311 0.3096 0.1329 -0.9209 30827TIP3 OH263379 11.381 4.327 2.010 -0.7490 0.1539 -0.0623 30827TIP3 H163380 11.406 4.236 2.000 -0.4396 -0.0323 1.9912 30827TIP3 H263381 11.432 4.374 1.944 1.0965 -0.8428 0.6091 30828TIP3 OH263382 6.485 2.598 0.486 0.6844 0.2173 -0.1069 30828TIP3 H163383 6.549 2.656 0.528 0.6254 -0.6805 1.2739 30828TIP3 H263384 6.533 2.516 0.473 0.8690 0.5986 -2.3392 30829TIP3 OH263385 4.870 4.067 10.298 0.1541 -0.2787 -0.0209 30829TIP3 H163386 4.916 3.983 10.294 2.1591 0.7081 0.9162 30829TIP3 H263387 4.939 4.131 10.315 -1.6885 1.1626 2.7382 30830TIP3 OH263388 0.909 7.959 5.240 0.0677 0.4527 -0.6538 30830TIP3 H163389 0.858 8.040 5.236 -1.1096 -0.2930 -1.4549 30830TIP3 H263390 0.859 7.897 5.187 0.8442 -0.8608 0.1036 30831TIP3 OH263391 6.743 1.032 5.072 0.1473 -0.1211 -0.3537 30831TIP3 H163392 6.741 1.124 5.044 0.7859 -0.1640 -0.5341 30831TIP3 H263393 6.809 1.029 5.141 -0.0611 -0.3982 -0.1623 30832TIP3 OH263394 3.125 9.526 1.932 0.1183 -0.1778 0.0891 30832TIP3 H163395 3.072 9.604 1.914 -1.4856 -1.5455 -1.4050 30832TIP3 H263396 3.215 9.558 1.927 -0.4326 1.2345 -2.5165 30833TIP3 OH263397 4.993 0.751 0.933 0.2683 -0.0140 -0.0139 30833TIP3 H163398 4.913 0.732 0.981 -0.5096 -0.0703 -1.2881 30833TIP3 H263399 5.054 0.682 0.960 -0.6869 -1.0077 -0.3555 30834TIP3 OH263400 0.147 11.932 2.069 -0.3148 -0.1926 0.5014 30834TIP3 H163401 0.081 11.865 2.084 -0.2826 -0.2620 0.3341 30834TIP3 H263402 0.138 11.991 2.144 -0.6674 -0.1171 0.3996 30835TIP3 OH263403 6.833 2.639 14.656 -0.3959 0.6129 0.6340 30835TIP3 H163404 6.808 2.638 14.564 0.9183 0.7361 0.2491 30835TIP3 H263405 6.802 2.724 14.689 2.1033 2.1145 -0.6184 30836TIP3 OH263406 6.582 11.498 3.075 0.2107 -0.0500 -0.2220 30836TIP3 H163407 6.641 11.493 2.999 0.7925 0.0760 0.2141 30836TIP3 H263408 6.640 11.485 3.150 0.3594 3.7477 0.5031 30837TIP3 OH263409 8.186 1.378 0.544 -0.1863 0.2962 0.1106 30837TIP3 H163410 8.195 1.472 0.562 1.4884 -0.1301 1.8106 30837TIP3 H263411 8.092 1.366 0.530 -0.3544 2.3366 -1.0816 30838TIP3 OH263412 1.248 3.238 1.852 -0.4688 -0.2370 -0.0356 30838TIP3 H163413 1.285 3.182 1.784 0.7383 1.0134 -0.4617 30838TIP3 H263414 1.233 3.322 1.809 0.4300 0.6225 1.2444 30839TIP3 OH263415 7.959 2.667 3.051 -0.0221 0.7457 0.1916 30839TIP3 H163416 8.022 2.618 3.105 0.1181 1.1022 0.3563 30839TIP3 H263417 8.000 2.753 3.038 0.4695 0.2920 -1.4521 30840TIP3 OH263418 8.552 3.839 10.657 0.3858 -0.2954 -0.1745 30840TIP3 H163419 8.636 3.795 10.644 0.9658 1.0109 -1.1287 30840TIP3 H263420 8.533 3.829 10.750 1.8877 -0.1257 0.1678 30841TIP3 OH263421 0.969 5.996 2.464 0.2800 -0.6575 -0.2594 30841TIP3 H163422 0.902 6.041 2.515 0.4283 0.6314 -1.1433 30841TIP3 H263423 0.945 6.013 2.373 2.8663 1.5980 -0.6594 30842TIP3 OH263424 2.657 9.169 5.215 0.6397 0.3979 -0.2915 30842TIP3 H163425 2.588 9.182 5.280 0.3101 -1.2904 -0.2596 30842TIP3 H263426 2.733 9.143 5.267 0.8514 0.6892 -0.4547 30843TIP3 OH263427 11.272 6.713 12.029 -0.3876 0.4818 -1.1522 30843TIP3 H163428 11.221 6.645 11.985 -0.8973 -0.6597 1.0777 30843TIP3 H263429 11.363 6.686 12.018 -0.5587 -0.2847 -0.7617 30844TIP3 OH263430 1.719 10.734 11.067 0.0766 -0.0738 -0.1794 30844TIP3 H163431 1.676 10.819 11.075 1.0799 0.5780 -1.4145 30844TIP3 H263432 1.744 10.711 11.157 -0.0710 1.0074 0.1459 30845TIP3 OH263433 5.423 0.872 5.585 -0.3569 0.0210 -0.5077 30845TIP3 H163434 5.434 0.944 5.648 -0.8667 0.5250 -0.9808 30845TIP3 H263435 5.329 0.861 5.577 -0.2937 -1.4994 0.4273 30846TIP3 OH263436 5.148 9.316 0.253 -0.0260 0.6544 -0.3923 30846TIP3 H163437 5.066 9.268 0.264 -0.0125 0.1991 -1.9620 30846TIP3 H263438 5.135 9.370 0.175 -0.1944 3.6702 1.5682 30847TIP3 OH263439 10.989 9.104 15.182 0.3762 0.6561 -0.0436 30847TIP3 H163440 10.976 9.081 15.090 2.3001 -0.0472 -0.1848 30847TIP3 H263441 10.925 9.051 15.230 0.2754 0.0265 -0.8668 30848TIP3 OH263442 1.743 4.431 12.267 -0.2847 -0.1088 -0.0162 30848TIP3 H163443 1.806 4.416 12.338 -1.1747 -2.3919 0.3540 30848TIP3 H263444 1.798 4.441 12.189 0.6100 -0.2168 0.5776 30849TIP3 OH263445 11.814 6.341 3.158 0.7484 -0.0455 0.6500 30849TIP3 H163446 11.765 6.337 3.240 1.1689 -0.8676 0.8734 30849TIP3 H263447 11.867 6.420 3.164 0.2848 0.2483 0.8867 30850TIP3 OH263448 2.396 11.936 10.482 -0.2072 -0.5452 0.4528 30850TIP3 H163449 2.409 11.841 10.476 0.1781 -0.4572 -0.2792 30850TIP3 H263450 2.310 11.952 10.443 0.6833 -0.3821 -1.6275 30851TIP3 OH263451 4.892 5.110 1.460 -0.3735 0.0309 0.8472 30851TIP3 H163452 4.799 5.086 1.465 -0.8093 1.6716 1.3257 30851TIP3 H263453 4.892 5.200 1.428 1.1093 -0.1636 0.2077 30852TIP3 OH263454 2.453 8.756 1.409 -0.0527 -0.1823 0.2767 30852TIP3 H163455 2.359 8.776 1.405 0.1639 1.0899 1.1173 30852TIP3 H263456 2.458 8.662 1.388 -1.6572 -0.6378 1.6332 30853TIP3 OH263457 3.255 5.436 14.865 0.2797 0.1713 -0.0682 30853TIP3 H163458 3.175 5.417 14.914 -0.8526 2.4169 -0.9263 30853TIP3 H263459 3.280 5.351 14.828 -1.9540 -0.5316 -0.1441 30854TIP3 OH263460 10.884 5.108 0.616 -0.3210 0.5088 -0.4955 30854TIP3 H163461 10.936 5.187 0.631 -1.0380 0.9855 -0.4669 30854TIP3 H263462 10.889 5.093 0.522 0.4398 0.1438 -0.4031 30855TIP3 OH263463 2.153 1.045 0.730 -0.4045 -0.1608 0.1845 30855TIP3 H163464 2.225 1.107 0.745 -0.6086 0.1452 -0.1070 30855TIP3 H263465 2.127 1.018 0.818 0.0240 -0.2268 0.2955 30856TIP3 OH263466 9.951 3.397 14.629 -0.1389 0.1116 -0.1046 30856TIP3 H163467 10.041 3.398 14.595 -0.2347 -0.8663 -0.4427 30856TIP3 H263468 9.935 3.305 14.649 -1.3949 0.1217 -0.9525 30857TIP3 OH263469 1.152 8.477 14.406 -0.2214 1.1022 -0.1819 30857TIP3 H163470 1.147 8.382 14.401 0.7620 1.0875 -1.1088 30857TIP3 H263471 1.179 8.495 14.496 0.9825 0.4304 -0.3901 30858TIP3 OH263472 6.507 7.459 14.817 -0.6862 0.2145 0.1697 30858TIP3 H163473 6.428 7.501 14.852 -0.7874 -1.0772 1.5569 30858TIP3 H263474 6.573 7.528 14.818 -1.5304 1.0526 -0.1166 30859TIP3 OH263475 12.122 5.648 1.579 -0.0796 -0.3230 0.0371 30859TIP3 H163476 0.088 5.621 1.600 -0.1996 0.8107 2.2610 30859TIP3 H263477 12.094 5.700 1.654 -2.5750 -0.5270 -0.6565 30860TIP3 OH263478 2.851 9.319 6.018 0.1576 0.0721 0.4131 30860TIP3 H163479 2.920 9.283 6.074 0.8560 -1.6813 -1.4428 30860TIP3 H263480 2.858 9.270 5.936 -2.2260 1.0082 -0.4596 30861TIP3 OH263481 3.337 11.683 13.681 0.1402 0.5299 0.2069 30861TIP3 H163482 3.249 11.719 13.680 0.7999 2.2544 -0.2217 30861TIP3 H263483 3.356 11.664 13.590 0.4831 0.9330 0.1885 30862TIP3 OH263484 12.016 3.470 11.221 0.4336 0.2439 -0.4306 30862TIP3 H163485 12.061 3.475 11.306 -2.2358 -2.1122 1.3445 30862TIP3 H263486 11.982 3.558 11.207 0.6460 0.6121 1.1401 30863TIP3 OH263487 9.019 11.626 14.815 0.4172 0.2471 -0.1489 30863TIP3 H163488 9.113 11.635 14.828 0.3491 0.0267 0.5320 30863TIP3 H263489 8.985 11.598 14.900 -0.1040 -0.8614 -0.6975 30864TIP3 OH263490 5.856 3.744 12.157 0.0699 0.0035 -0.3057 30864TIP3 H163491 5.814 3.816 12.205 0.4221 0.5784 -0.8338 30864TIP3 H263492 5.797 3.725 12.085 0.1026 -0.0604 -0.3160 30865TIP3 OH263493 10.876 10.193 1.427 -0.1574 -0.3060 0.3989 30865TIP3 H163494 10.803 10.143 1.464 -0.3773 1.0562 1.9132 30865TIP3 H263495 10.953 10.158 1.471 -0.0333 -0.8315 -0.2184 30866TIP3 OH263496 2.373 5.426 11.501 -0.0484 -0.6160 0.3381 30866TIP3 H163497 2.322 5.499 11.467 2.0707 0.5805 -0.4094 30866TIP3 H263498 2.340 5.414 11.591 -0.3621 1.3394 0.5288 30867TIP3 OH263499 8.500 9.889 4.001 0.0825 0.6285 -0.5957 30867TIP3 H163500 8.482 9.981 4.022 0.9825 1.1415 -1.8867 30867TIP3 H263501 8.593 9.877 4.020 -0.3820 -0.5234 1.1541 30868TIP3 OH263502 9.968 10.145 3.326 -0.0786 -0.7730 -0.7032 30868TIP3 H163503 9.944 10.179 3.240 0.2703 -2.2513 -1.4168 30868TIP3 H263504 9.886 10.141 3.374 -0.1918 0.6143 -0.7380 30869TIP3 OH263505 10.022 4.781 4.858 -0.1552 0.1359 0.3119 30869TIP3 H163506 9.927 4.781 4.870 -0.1839 -0.4484 0.1317 30869TIP3 H263507 10.050 4.698 4.897 0.1502 -0.2255 -0.6571 30870TIP3 OH263508 9.847 9.747 9.907 0.3467 -0.2684 0.0196 30870TIP3 H163509 9.832 9.655 9.927 0.0040 0.1861 2.1107 30870TIP3 H263510 9.760 9.786 9.906 0.4623 -0.0048 -1.1941 30871TIP3 OH263511 9.979 3.058 9.867 0.3076 -0.1109 -0.0107 30871TIP3 H163512 9.975 3.115 9.943 -1.0997 -0.4353 0.1909 30871TIP3 H263513 9.949 2.973 9.899 0.2324 -0.3870 -0.7927 30872TIP3 OH263514 0.785 11.989 1.782 -0.1928 -0.1121 -0.4034 30872TIP3 H163515 0.760 12.047 1.855 1.1727 1.2716 -0.9616 30872TIP3 H263516 0.814 12.049 1.713 -0.3221 -1.4386 -1.6493 30873TIP3 OH263517 0.996 9.472 2.969 0.4317 -0.2748 -0.1135 30873TIP3 H163518 1.023 9.563 2.958 2.3804 -0.6014 1.4608 30873TIP3 H263519 0.989 9.438 2.880 1.2674 0.9825 -0.6863 30874TIP3 OH263520 4.035 0.019 2.997 0.3972 -0.1185 0.3884 30874TIP3 H163521 4.014 12.062 2.949 -1.1872 1.3386 -1.5137 30874TIP3 H263522 3.982 0.014 3.077 0.1055 -0.8159 0.1612 30875TIP3 OH263523 11.199 4.879 12.752 0.3584 0.3751 0.6431 30875TIP3 H163524 11.255 4.831 12.814 1.1231 -1.8353 -1.5927 30875TIP3 H263525 11.224 4.845 12.666 -3.2419 0.5367 -0.6369 30876TIP3 OH263526 6.466 4.322 9.866 0.2545 0.5021 -0.0265 30876TIP3 H163527 6.512 4.260 9.810 1.4280 -0.4022 1.8143 30876TIP3 H263528 6.488 4.294 9.955 -3.5417 0.2752 1.0232 30877TIP3 OH263529 6.380 11.352 12.013 0.0803 -0.5848 -0.2834 30877TIP3 H163530 6.313 11.330 12.078 -0.7325 2.5097 0.1004 30877TIP3 H263531 6.333 11.353 11.930 -0.5847 2.0216 0.0410 30878TIP3 OH263532 2.523 11.997 12.712 0.4453 0.1991 -0.2304 30878TIP3 H163533 2.584 11.942 12.662 0.2270 0.4544 -0.7930 30878TIP3 H263534 2.478 11.936 12.770 0.6764 -0.1151 -0.3775 30879TIP3 OH263535 10.659 1.066 13.678 -0.6152 -0.4427 -0.3587 30879TIP3 H163536 10.584 1.007 13.690 -0.1902 -0.7113 1.1055 30879TIP3 H263537 10.678 1.099 13.766 -0.1904 1.0966 -1.0023 30880TIP3 OH263538 11.309 6.826 2.531 0.0833 -0.2420 -0.0002 30880TIP3 H163539 11.350 6.900 2.487 -2.1579 0.5691 -0.8671 30880TIP3 H263540 11.337 6.750 2.480 -0.5436 0.4344 -1.4059 30881TIP3 OH263541 0.567 7.274 2.750 0.0094 -0.0864 -0.3238 30881TIP3 H163542 0.530 7.348 2.798 0.5652 -0.7752 1.2120 30881TIP3 H263543 0.649 7.308 2.714 -0.2781 0.3581 -0.5731 30882TIP3 OH263544 1.711 8.768 14.954 -0.3739 -0.3319 -0.1601 30882TIP3 H163545 1.698 8.760 15.048 -1.5450 3.1485 0.1253 30882TIP3 H263546 1.623 8.763 14.917 -0.2746 1.2740 -0.6900 30883TIP3 OH263547 1.404 5.516 15.437 0.1982 -0.4156 0.2409 30883TIP3 H163548 1.361 5.529 0.060 0.2866 0.9744 0.1043 30883TIP3 H263549 1.380 5.594 15.386 2.1321 -0.0256 -0.1477 30884TIP3 OH263550 7.770 0.594 10.628 0.1978 -0.8974 0.8936 30884TIP3 H163551 7.835 0.607 10.698 -2.0700 -1.5269 3.2617 30884TIP3 H263552 7.687 0.587 10.674 -1.2584 -2.8473 -1.8040 30885TIP3 OH263553 4.766 11.269 12.436 0.5816 0.3992 0.2004 30885TIP3 H163554 4.804 11.342 12.485 0.2144 1.0051 -0.3972 30885TIP3 H263555 4.688 11.245 12.486 -0.4612 1.8069 -0.6916 30886TIP3 OH263556 10.900 3.919 1.645 -0.3590 -0.5092 0.0404 30886TIP3 H163557 10.888 3.843 1.702 0.2264 -1.8452 -1.5350 30886TIP3 H263558 10.873 3.994 1.699 -1.0927 -1.8282 1.6006 30887TIP3 OH263559 8.506 8.595 4.018 0.1095 0.2871 0.0943 30887TIP3 H163560 8.529 8.514 3.973 -0.9627 -0.0591 0.1477 30887TIP3 H263561 8.505 8.661 3.949 -1.7978 -0.2918 -0.4842 30888TIP3 OH263562 1.711 7.377 12.658 -0.2522 0.5088 0.0146 30888TIP3 H163563 1.703 7.337 12.571 -0.4752 1.5291 -0.4605 30888TIP3 H263564 1.805 7.374 12.677 -0.4439 -2.0517 0.9231 30889TIP3 OH263565 7.002 10.629 12.417 0.3525 -0.3717 -0.0318 30889TIP3 H163566 6.930 10.594 12.366 0.2263 0.1893 -0.2395 30889TIP3 H263567 6.961 10.664 12.496 0.3570 0.2227 -0.2886 30890TIP3 OH263568 9.346 9.998 14.308 0.2755 -0.1934 -0.1560 30890TIP3 H163569 9.375 9.963 14.392 0.2112 1.2916 0.5191 30890TIP3 H263570 9.399 9.952 14.243 1.4600 -0.2560 0.8080 30891TIP3 OH263571 4.097 6.688 1.905 0.2008 0.2851 0.3124 30891TIP3 H163572 4.032 6.723 1.843 0.5490 0.3596 -0.0171 30891TIP3 H263573 4.079 6.594 1.907 -0.7458 0.4646 1.2106 30892TIP3 OH263574 9.474 2.315 5.134 -0.3988 0.0475 0.2515 30892TIP3 H163575 9.427 2.304 5.217 0.6156 -0.6558 0.7666 30892TIP3 H263576 9.536 2.386 5.151 -0.0489 -0.2335 0.1800 30893TIP3 OH263577 2.039 0.946 2.332 0.1862 -0.3635 0.4476 30893TIP3 H163578 1.962 0.949 2.389 0.6310 0.0455 1.0343 30893TIP3 H263579 2.113 0.935 2.392 0.6653 0.1539 -0.0421 30894TIP3 OH263580 1.477 6.034 14.636 -0.4976 -0.1817 0.1819 30894TIP3 H163581 1.564 6.015 14.601 0.4177 -0.1627 2.2788 30894TIP3 H263582 1.453 6.119 14.598 1.6896 1.2206 1.6704 30895TIP3 OH263583 10.190 5.827 13.625 0.0548 0.3324 0.2518 30895TIP3 H163584 10.223 5.752 13.575 -0.2476 1.3339 -1.5103 30895TIP3 H263585 10.099 5.803 13.646 -0.6936 0.9477 -2.0049 30896TIP3 OH263586 0.659 2.865 12.328 -0.1392 -0.7905 0.3630 30896TIP3 H163587 0.730 2.919 12.362 0.6855 -0.9971 -0.9645 30896TIP3 H263588 0.594 2.929 12.298 0.9529 -0.4653 -1.4593 30897TIP3 OH263589 10.728 1.169 0.913 0.1748 0.8029 0.3770 30897TIP3 H163590 10.755 1.154 1.004 0.9209 -0.0983 0.0278 30897TIP3 H263591 10.667 1.098 0.894 1.2796 0.0036 -0.3124 30898TIP3 OH263592 8.928 4.967 1.974 -0.8746 -0.2433 -0.1466 30898TIP3 H163593 8.918 5.059 1.950 -2.0230 -0.7634 -1.8979 30898TIP3 H263594 8.972 4.928 1.898 0.7320 -0.9314 1.0928 30899TIP3 OH263595 5.084 7.710 0.281 0.2260 0.0787 0.2035 30899TIP3 H163596 5.154 7.691 0.344 0.7862 0.0836 -0.4043 30899TIP3 H263597 5.121 7.778 0.224 -1.1724 1.9031 1.3752 30900TIP3 OH263598 6.304 0.714 1.212 0.0001 0.2351 -0.1194 30900TIP3 H163599 6.328 0.671 1.294 -0.6279 0.3334 0.1219 30900TIP3 H263600 6.342 0.801 1.218 1.9668 -0.5052 -0.9478 30901TIP3 OH263601 1.371 11.647 13.624 -0.0691 0.2835 0.3473 30901TIP3 H163602 1.277 11.630 13.616 0.3949 -2.6207 -0.0545 30901TIP3 H263603 1.378 11.710 13.695 -2.2916 0.1783 0.7341 30902TIP3 OH263604 2.418 0.162 1.634 -0.1242 0.4423 0.3217 30902TIP3 H163605 2.389 0.149 1.544 1.4822 -0.6548 -0.0788 30902TIP3 H263606 2.372 0.096 1.685 -0.8237 0.8841 0.2789 30903TIP3 OH263607 5.422 11.834 1.804 0.0114 -0.3228 -0.4724 30903TIP3 H163608 5.478 11.789 1.868 0.2531 0.3010 -0.2368 30903TIP3 H263609 5.450 11.800 1.719 2.7043 1.9264 -0.6431 30904TIP3 OH263610 9.676 4.535 13.139 -0.0636 0.1233 -0.7953 30904TIP3 H163611 9.600 4.479 13.124 -1.1346 1.5964 -0.9821 30904TIP3 H263612 9.708 4.510 13.226 -1.5467 0.3692 -0.1603 30905TIP3 OH263613 2.433 7.232 13.958 0.2913 -0.2728 -0.3593 30905TIP3 H163614 2.387 7.225 14.041 0.4371 -0.1169 -0.2647 30905TIP3 H263615 2.517 7.188 13.973 0.3322 -0.2139 -0.4125 30906TIP3 OH263616 0.527 10.544 12.152 -0.7148 0.0442 0.4227 30906TIP3 H163617 0.483 10.629 12.146 -2.4796 -0.9321 -2.7065 30906TIP3 H263618 0.458 10.480 12.137 0.8429 -1.9107 1.1104 30907TIP3 OH263619 8.779 1.694 14.996 -0.2584 -0.5688 -0.2579 30907TIP3 H163620 8.740 1.612 14.967 -0.2246 -0.3922 -0.8081 30907TIP3 H263621 8.745 1.760 14.935 0.3430 -0.3003 -0.3108 30908TIP3 OH263622 0.221 2.589 2.975 0.2550 -0.3341 -0.4669 30908TIP3 H163623 0.258 2.537 2.904 0.3491 0.9159 -1.3598 30908TIP3 H263624 0.127 2.575 2.969 0.3547 -1.3929 0.1195 30909TIP3 OH263625 6.453 11.325 1.993 -0.3295 0.3125 0.3578 30909TIP3 H163626 6.530 11.353 1.942 0.0358 -2.9730 -1.1414 30909TIP3 H263627 6.487 11.311 2.081 1.2634 -2.3407 -0.5591 30910TIP3 OH263628 10.810 9.381 2.982 -0.0370 0.3749 -0.7413 30910TIP3 H163629 10.885 9.424 2.941 2.2571 -1.4288 1.2347 30910TIP3 H263630 10.787 9.310 2.923 0.0584 0.7135 -1.1891 30911TIP3 OH263631 2.710 3.639 13.046 -0.2605 -0.1457 -0.1202 30911TIP3 H163632 2.756 3.722 13.052 0.1526 -0.3706 -0.1127 30911TIP3 H263633 2.780 3.573 13.049 -0.5494 -0.4777 -0.5363 30912TIP3 OH263634 8.267 2.662 10.246 0.7615 -0.2870 -0.5229 30912TIP3 H163635 8.261 2.741 10.191 -0.6316 0.4702 0.6541 30912TIP3 H263636 8.360 2.641 10.247 1.2507 1.6567 -0.4773 30913TIP3 OH263637 7.329 7.877 8.982 -0.0281 -0.6102 0.1890 30913TIP3 H163638 7.322 7.864 9.076 -0.1296 -1.1799 0.1022 30913TIP3 H263639 7.389 7.951 8.972 0.4565 -0.9365 0.6814 30914TIP3 OH263640 0.040 4.688 3.324 -0.2708 0.0405 0.6635 30914TIP3 H163641 12.119 4.760 3.279 -1.8290 -0.1980 1.7623 30914TIP3 H263642 0.061 4.626 3.254 -1.8820 0.0670 0.1285 30915TIP3 OH263643 1.984 4.784 13.876 0.2200 -0.0702 0.5470 30915TIP3 H163644 2.075 4.787 13.845 -0.1515 0.2524 -0.5594 30915TIP3 H263645 1.949 4.871 13.857 -1.1049 -0.9645 -1.6066 30916TIP3 OH263646 7.823 4.998 3.873 0.1575 -0.5982 -0.0886 30916TIP3 H163647 7.811 4.989 3.778 1.2589 2.4605 -0.6306 30916TIP3 H263648 7.915 5.023 3.883 0.2256 -1.4630 1.8905 30917TIP3 OH263649 1.056 10.432 0.433 -0.1760 0.2032 -0.1654 30917TIP3 H163650 0.986 10.370 0.450 -0.3631 0.6815 0.8856 30917TIP3 H263651 1.014 10.502 0.382 0.3906 -1.2384 -2.8285 30918TIP3 OH263652 10.672 5.346 0.182 -0.1001 0.7385 -0.8157 30918TIP3 H163653 10.652 5.263 0.225 -1.6275 1.2625 -0.4284 30918TIP3 H263654 10.685 5.323 0.090 1.2052 -0.1275 -0.4445 30919TIP3 OH263655 5.113 0.588 12.860 0.4595 0.3248 0.0553 30919TIP3 H163656 5.164 0.668 12.848 0.5175 0.0780 -1.6022 30919TIP3 H263657 5.130 0.537 12.781 -2.6287 0.3826 -0.7471 30920TIP3 OH263658 0.293 10.120 14.928 -0.2739 0.0315 -0.9271 30920TIP3 H163659 0.303 10.033 14.889 1.2740 -0.2484 0.0319 30920TIP3 H263660 0.272 10.103 15.020 3.1242 0.5484 0.0732 30921TIP3 OH263661 9.595 4.871 15.141 0.4259 -0.3483 0.4871 30921TIP3 H163662 9.572 4.877 15.234 2.2837 -1.3397 1.0727 30921TIP3 H263663 9.678 4.917 15.134 -0.3727 0.9411 -1.0075 30922TIP3 OH263664 7.824 2.320 15.210 0.0933 0.0969 -0.6742 30922TIP3 H163665 7.914 2.351 15.198 0.5885 0.7599 3.4830 30922TIP3 H263666 7.770 2.399 15.208 -0.1893 -0.1011 -1.2600 30923TIP3 OH263667 10.978 11.815 4.448 -0.1719 0.1707 -0.2856 30923TIP3 H163668 11.063 11.806 4.492 -0.4498 -0.6332 0.0989 30923TIP3 H263669 10.938 11.892 4.488 0.8000 1.1896 -1.2019 30924TIP3 OH263670 7.816 3.599 10.054 0.2216 -0.6154 0.3214 30924TIP3 H163671 7.741 3.658 10.040 -0.1012 -0.9958 0.4169 30924TIP3 H263672 7.848 3.580 9.966 -0.7131 -1.6131 0.1753 30925TIP3 OH263673 11.593 5.952 11.021 0.3132 0.6158 0.1982 30925TIP3 H163674 11.583 5.990 11.109 -0.1309 -1.7687 1.2657 30925TIP3 H263675 11.503 5.942 10.990 0.4881 2.3867 -1.0388 30926TIP3 OH263676 0.906 4.289 13.102 -0.1566 0.1035 -0.3504 30926TIP3 H163677 0.973 4.336 13.052 -0.6285 0.6514 -0.4831 30926TIP3 H263678 0.921 4.317 13.193 -0.1565 0.1720 -0.3706 30927TIP3 OH263679 6.034 11.780 14.349 0.2898 0.0841 -0.0366 30927TIP3 H163680 5.941 11.769 14.330 0.0720 0.4929 0.7255 30927TIP3 H263681 6.043 11.873 14.372 0.6700 -0.1828 0.9728 30928TIP3 OH263682 5.604 9.618 2.557 -0.1716 -0.1724 0.5406 30928TIP3 H163683 5.579 9.527 2.540 -2.7181 0.1066 2.2808 30928TIP3 H263684 5.581 9.665 2.477 0.1788 -0.8485 0.0264 30929TIP3 OH263685 7.823 11.642 4.495 -0.0498 -0.2658 -0.1248 30929TIP3 H163686 7.886 11.595 4.549 -2.0702 -1.8779 0.9687 30929TIP3 H263687 7.770 11.574 4.454 -2.9966 0.9161 1.3907 30930TIP3 OH263688 12.041 2.286 3.851 -0.2634 0.9124 0.7262 30930TIP3 H163689 12.032 2.366 3.800 -0.6893 0.3129 -0.1712 30930TIP3 H263690 12.050 2.216 3.785 -1.1819 0.0830 1.4474 30931TIP3 OH263691 2.835 8.589 0.978 -0.2159 -0.3512 0.0361 30931TIP3 H163692 2.922 8.566 0.946 0.1891 1.4456 -0.2577 30931TIP3 H263693 2.775 8.547 0.918 0.4349 -1.6402 0.2576 30932TIP3 OH263694 8.332 4.427 3.112 0.4701 0.1084 0.0784 30932TIP3 H163695 8.317 4.500 3.052 1.4140 1.9432 1.9437 30932TIP3 H263696 8.309 4.349 3.062 -2.5543 1.7747 -1.3457 30933TIP3 OH263697 9.783 9.511 10.014 -0.0695 0.2316 -0.0163 30933TIP3 H163698 9.808 9.457 10.089 -0.4057 -0.1362 -0.1640 30933TIP3 H263699 9.751 9.448 9.949 -0.7225 0.6295 -0.0881 30934TIP3 OH263700 6.258 11.047 15.198 0.0487 0.0810 0.2178 30934TIP3 H163701 6.346 11.012 15.214 -0.1611 -0.2167 0.7426 30934TIP3 H263702 6.267 11.141 15.214 -0.0356 -0.1352 1.6640 30935TIP3 OH263703 0.882 9.461 12.844 -0.3721 -0.4306 -0.3472 30935TIP3 H163704 0.874 9.387 12.904 2.4516 -1.1804 -0.7508 30935TIP3 H263705 0.841 9.534 12.890 0.0373 -1.4062 1.6918 30936TIP3 OH263706 10.092 7.927 3.168 -0.2743 0.0758 0.0823 30936TIP3 H163707 10.171 7.908 3.219 -0.8512 -0.5273 0.7656 30936TIP3 H263708 10.066 8.014 3.195 0.1592 0.2893 -0.1647 30937TIP3 OH263709 0.880 11.348 10.937 -0.5114 0.6755 -0.3201 30937TIP3 H163710 0.913 11.328 10.850 -2.3214 1.7620 -1.3233 30937TIP3 H263711 0.885 11.265 10.985 1.2766 0.2613 -1.1673 30938TIP3 OH263712 7.994 2.814 14.249 0.6225 -0.4621 0.1507 30938TIP3 H163713 7.899 2.825 14.254 0.4852 2.6614 -3.9619 30938TIP3 H263714 8.028 2.865 14.323 -0.8971 0.0228 0.5558 30939TIP3 OH263715 11.748 11.014 10.799 0.1986 -0.1197 0.0085 30939TIP3 H163716 11.711 10.929 10.778 1.8993 -0.9009 0.0083 30939TIP3 H263717 11.681 11.058 10.852 -1.3671 -0.7878 -1.3466 30940TIP3 OH263718 0.786 5.581 3.328 0.4779 0.4235 0.2397 30940TIP3 H163719 0.713 5.584 3.266 0.2830 -1.1178 0.3550 30940TIP3 H263720 0.766 5.507 3.385 1.5093 0.7633 1.0777 30941TIP3 OH263721 2.099 8.947 11.802 -0.3615 0.0759 -0.6627 30941TIP3 H163722 2.149 9.026 11.819 -1.0782 0.4015 -0.0156 30941TIP3 H263723 2.164 8.876 11.806 0.1287 0.5348 -0.3515 30942TIP3 OH263724 5.771 2.970 12.753 0.0713 0.1623 -0.3598 30942TIP3 H163725 5.815 2.905 12.698 0.1155 -0.3003 0.2253 30942TIP3 H263726 5.740 3.036 12.691 -0.2254 -0.5529 -0.9891 30943TIP3 OH263727 6.914 3.125 2.488 -0.0666 -0.1997 -0.3403 30943TIP3 H163728 6.988 3.172 2.451 -0.0046 -0.8914 -1.1131 30943TIP3 H263729 6.856 3.107 2.414 -1.3039 0.8258 0.3281 30944TIP3 OH263730 2.019 1.794 0.432 -0.6436 -0.4109 -0.4407 30944TIP3 H163731 2.051 1.751 0.354 0.1840 -0.9019 0.1572 30944TIP3 H263732 2.048 1.738 0.504 1.0622 1.4834 0.4115 30945TIP3 OH263733 5.509 1.272 14.581 0.4092 0.0050 0.2857 30945TIP3 H163734 5.515 1.336 14.652 2.0255 -2.3091 2.4334 30945TIP3 H263735 5.471 1.320 14.508 1.0036 3.2096 1.9163 30946TIP3 OH263736 8.928 10.953 1.268 -0.7005 -0.3430 -0.0755 30946TIP3 H163737 8.943 10.874 1.216 -1.0532 -0.2149 -0.3720 30946TIP3 H263738 9.015 10.984 1.291 -0.5429 -1.8539 1.6181 30947TIP3 OH263739 1.331 5.226 1.362 -0.2290 -0.4341 -0.2825 30947TIP3 H163740 1.314 5.171 1.438 0.8785 -0.6311 -0.1691 30947TIP3 H263741 1.318 5.315 1.392 -1.3793 -0.5859 -0.2932 30948TIP3 OH263742 8.742 6.045 14.911 -0.1219 -0.3696 0.2833 30948TIP3 H163743 8.650 6.069 14.904 -0.0941 -0.3640 -0.0871 30948TIP3 H263744 8.789 6.128 14.922 -0.1390 -0.3523 0.2248 30949TIP3 OH263745 4.677 1.566 2.402 -0.4996 -0.2512 0.3359 30949TIP3 H163746 4.764 1.561 2.363 -0.8005 -1.2824 -0.2415 30949TIP3 H263747 4.693 1.589 2.493 0.3677 -0.2694 0.2001 30950TIP3 OH263748 9.227 5.297 2.590 0.2843 0.1210 0.0575 30950TIP3 H163749 9.215 5.326 2.680 1.5062 2.5632 -0.4738 30950TIP3 H263750 9.141 5.311 2.549 0.9023 3.8167 -0.2842 30951TIP3 OH263751 2.701 1.573 2.062 0.3288 -0.5528 -0.6405 30951TIP3 H163752 2.787 1.614 2.068 -0.5007 1.0068 2.3213 30951TIP3 H263753 2.699 1.534 1.974 3.1598 1.2939 -1.6495 30952TIP3 OH263754 0.649 6.847 0.975 0.2769 -0.1693 -0.0480 30952TIP3 H163755 0.741 6.821 0.969 0.4575 0.1399 1.0741 30952TIP3 H263756 0.602 6.766 0.993 0.4484 -0.2032 0.2660 30953TIP3 OH263757 12.108 7.831 1.408 -0.6410 0.2809 -0.1168 30953TIP3 H163758 0.037 7.885 1.468 0.8297 0.0321 -1.1096 30953TIP3 H263759 12.044 7.788 1.464 -1.4520 2.5587 0.7943 30954TIP3 OH263760 5.034 8.641 12.708 -0.5991 0.4515 0.6887 30954TIP3 H163761 5.108 8.701 12.701 -0.3339 -0.0178 -1.0474 30954TIP3 H263762 5.063 8.573 12.768 -0.2612 1.1321 1.3126 30955TIP3 OH263763 8.642 4.684 14.095 0.4089 0.2974 0.2548 30955TIP3 H163764 8.656 4.732 14.013 0.1295 1.2314 0.7395 30955TIP3 H263765 8.547 4.686 14.108 0.4194 -0.1530 0.4278 30956TIP3 OH263766 10.039 9.562 5.467 -0.2555 0.0970 -0.2702 30956TIP3 H163767 10.020 9.478 5.508 1.7516 -0.3739 -0.2466 30956TIP3 H263768 9.974 9.622 5.504 0.7817 -0.5304 2.8237 30957TIP3 OH263769 7.857 8.496 0.844 0.5490 -0.7483 0.3126 30957TIP3 H163770 7.948 8.520 0.828 0.3417 0.8326 1.3187 30957TIP3 H263771 7.848 8.498 0.939 -0.6427 -0.4438 0.2078 30958TIP3 OH263772 2.480 5.532 10.390 -0.3271 0.2975 -0.5793 30958TIP3 H163773 2.403 5.584 10.370 -0.6081 -0.5796 -1.9112 30958TIP3 H263774 2.447 5.457 10.439 -0.3273 -0.0683 -1.1321 30959TIP3 OH263775 0.440 4.168 1.605 -0.2272 0.3189 0.1544 30959TIP3 H163776 0.412 4.230 1.673 0.5509 0.2027 0.5919 30959TIP3 H263777 0.373 4.100 1.605 -1.6443 1.6081 -1.0044 30960TIP3 OH263778 11.286 1.699 11.582 -0.2472 0.5543 0.4916 30960TIP3 H163779 11.322 1.699 11.670 1.3212 -1.5176 -0.0696 30960TIP3 H263780 11.325 1.622 11.540 -3.2120 -0.2246 -1.0999 30961TIP3 OH263781 5.514 8.386 5.450 0.0250 0.0075 0.4742 30961TIP3 H163782 5.491 8.314 5.509 -0.2485 0.2006 0.6083 30961TIP3 H263783 5.431 8.412 5.411 0.2276 -0.2203 -0.1218 30962TIP3 OH263784 7.328 7.739 10.112 -0.6113 0.1608 -0.5211 30962TIP3 H163785 7.391 7.812 10.114 0.6127 -0.8429 1.6801 30962TIP3 H263786 7.272 7.758 10.037 1.0759 2.1683 -1.3966 30963TIP3 OH263787 6.398 2.230 4.136 -0.2007 -0.7562 -0.0818 30963TIP3 H163788 6.453 2.236 4.214 0.1730 0.4199 -0.4072 30963TIP3 H263789 6.309 2.228 4.169 -0.0013 -1.8821 0.4244 30964TIP3 OH263790 1.249 4.463 4.154 0.4254 0.0064 -0.4270 30964TIP3 H163791 1.330 4.449 4.202 1.0264 -0.2637 -1.4694 30964TIP3 H263792 1.181 4.427 4.210 1.1304 -0.5717 0.0808 30965TIP3 OH263793 8.501 2.440 4.691 0.2551 0.6912 -0.0032 30965TIP3 H163794 8.411 2.420 4.714 0.7313 0.0908 1.4957 30965TIP3 H263795 8.513 2.532 4.714 -0.1019 0.9092 -0.6741 30966TIP3 OH263796 6.392 7.757 14.638 0.3299 -0.4720 0.4891 30966TIP3 H163797 6.455 7.803 14.693 0.5896 0.4555 -0.5436 30966TIP3 H263798 6.308 7.769 14.681 0.5373 0.1961 0.7138 30967TIP3 OH263799 6.150 0.492 3.645 0.5454 0.0098 -0.1125 30967TIP3 H163800 6.153 0.450 3.559 0.9299 1.8241 -1.0352 30967TIP3 H263801 6.191 0.577 3.631 0.9543 0.1983 1.9706 30968TIP3 OH263802 6.168 12.027 14.469 0.1196 -0.1799 0.0910 30968TIP3 H163803 6.117 12.106 14.488 -0.6349 -0.7850 0.6230 30968TIP3 H263804 6.254 12.061 14.442 -0.9225 0.9122 -2.1139 30969TIP3 OH263805 11.666 4.903 15.360 0.3471 0.1065 -1.0335 30969TIP3 H163806 11.729 4.857 15.416 1.6910 -0.3748 -2.8603 30969TIP3 H263807 11.672 4.995 15.388 1.7174 0.0313 -1.0280 30970TIP3 OH263808 6.258 1.645 11.653 0.2621 -0.1554 -0.2544 30970TIP3 H163809 6.242 1.554 11.676 1.5207 -0.6294 -1.1721 30970TIP3 H263810 6.280 1.688 11.735 0.3521 -0.8365 0.0799 30971TIP3 OH263811 10.884 10.280 1.806 0.2754 0.3340 -0.4572 30971TIP3 H163812 10.934 10.349 1.850 0.3730 0.4785 -0.7916 30971TIP3 H263813 10.859 10.319 1.723 -0.0457 0.1168 -0.4606 30972TIP3 OH263814 1.601 5.698 3.163 -0.4205 0.9215 0.0257 30972TIP3 H163815 1.655 5.623 3.189 -0.7195 0.1951 -1.3825 30972TIP3 H263816 1.655 5.774 3.187 1.2080 0.2257 -1.1909 30973TIP3 OH263817 6.331 4.352 10.184 0.7780 0.1468 -0.3672 30973TIP3 H163818 6.339 4.373 10.277 -1.7661 4.0203 -0.7626 30973TIP3 H263819 6.259 4.290 10.179 -0.1196 1.1052 0.2353 30974TIP3 OH263820 0.830 9.173 10.539 0.0871 -0.0394 0.1667 30974TIP3 H163821 0.770 9.122 10.485 2.3729 -0.7705 -1.8479 30974TIP3 H263822 0.892 9.109 10.574 1.0599 0.9563 0.3315 30975TIP3 OH263823 5.814 5.787 3.090 -0.1563 -0.5126 0.2516 30975TIP3 H163824 5.876 5.784 3.017 -1.0478 -0.1119 -0.5529 30975TIP3 H263825 5.863 5.827 3.162 0.4612 -0.0183 -0.4275 30976TIP3 OH263826 10.235 4.012 13.986 -0.5172 0.8654 -0.1936 30976TIP3 H163827 10.254 4.096 14.028 -0.9879 1.3462 -0.9205 30976TIP3 H263828 10.271 4.021 13.898 -0.3396 0.2011 -0.1939 30977TIP3 OH263829 4.105 4.505 5.189 0.2644 0.9921 0.2622 30977TIP3 H163830 4.191 4.509 5.147 -0.2775 0.6389 -0.9275 30977TIP3 H263831 4.056 4.576 5.149 -0.3534 0.4754 0.0951 30978TIP3 OH263832 7.075 2.186 14.864 0.0343 0.1564 0.1629 30978TIP3 H163833 7.046 2.258 14.808 0.6491 0.4016 0.1497 30978TIP3 H263834 7.115 2.123 14.804 -0.7767 -0.3458 0.1375 30979TIP3 OH263835 11.341 0.872 0.450 -0.4985 -0.5405 0.3123 30979TIP3 H163836 11.268 0.899 0.394 1.0820 0.8337 -1.1651 30979TIP3 H263837 11.403 0.830 0.391 0.0736 -1.4366 1.5015 30980TIP3 OH263838 5.086 5.669 14.761 -0.4281 0.1059 -0.1276 30980TIP3 H163839 5.064 5.578 14.743 0.4226 0.1531 -1.5421 30980TIP3 H263840 5.004 5.716 14.748 -0.2634 -0.1085 -2.3648 30981TIP3 OH263841 8.489 2.165 11.925 0.9692 -0.2507 0.4446 30981TIP3 H163842 8.559 2.101 11.944 0.8155 -0.5965 -0.1158 30981TIP3 H263843 8.412 2.111 11.907 0.5275 0.1346 1.1438 30982TIP3 OH263844 8.887 8.905 11.719 0.0037 0.6181 -0.1157 30982TIP3 H163845 8.974 8.928 11.686 0.2490 0.7049 0.5744 30982TIP3 H263846 8.903 8.863 11.803 -0.6740 1.5380 0.4957 30983TIP3 OH263847 2.092 6.119 14.323 -0.3595 -0.2147 -0.3834 30983TIP3 H163848 2.091 6.134 14.228 0.3356 -0.8964 -0.5095 30983TIP3 H263849 2.057 6.199 14.360 -0.3204 0.1961 -1.2041 30984TIP3 OH263850 11.468 8.892 0.601 -0.3191 0.3133 0.4509 30984TIP3 H163851 11.474 8.977 0.559 -0.9765 1.0927 1.8536 30984TIP3 H263852 11.457 8.912 0.694 1.6561 -1.3203 1.1193 30985TIP3 OH263853 2.838 3.196 14.857 0.2632 0.6099 0.1456 30985TIP3 H163854 2.899 3.126 14.882 0.9873 0.2338 -2.4028 30985TIP3 H263855 2.888 3.277 14.868 0.1381 0.5738 1.0566 30986TIP3 OH263856 11.078 0.169 10.408 0.2149 0.0443 0.6267 30986TIP3 H163857 11.147 0.110 10.439 -2.2543 -2.6975 1.3536 30986TIP3 H263858 11.024 0.186 10.485 -0.8373 0.7711 -0.2348 30987TIP3 OH263859 0.121 5.600 4.228 0.5003 -0.6250 0.1936 30987TIP3 H163860 0.161 5.626 4.145 -0.6841 0.4145 -0.0865 30987TIP3 H263861 0.027 5.611 4.214 0.3375 1.2865 2.1871 30988TIP3 OH263862 6.717 2.114 12.294 -0.0599 -0.0009 -0.2360 30988TIP3 H163863 6.676 2.199 12.277 -2.2166 -0.7125 1.0064 30988TIP3 H263864 6.811 2.133 12.299 -0.4343 2.1942 -0.5425 30989TIP3 OH263865 10.558 10.832 15.438 -0.2875 0.1063 0.1058 30989TIP3 H163866 10.554 10.742 0.009 1.7844 -0.0049 0.2012 30989TIP3 H263867 10.494 10.879 0.030 -0.3540 -1.0269 1.0767 30990TIP3 OH263868 5.257 0.995 14.263 0.0246 0.1482 0.1013 30990TIP3 H163869 5.196 0.956 14.200 -0.9689 1.6639 0.0686 30990TIP3 H263870 5.228 0.963 14.348 1.4049 -1.9536 -0.1454 30991TIP3 OH263871 8.439 11.689 15.322 0.0885 -0.4641 -0.4455 30991TIP3 H163872 8.407 11.760 15.377 2.9815 2.1336 -1.8479 30991TIP3 H263873 8.412 11.713 15.233 3.2677 0.4328 -1.3042 30992TIP3 OH263874 10.434 1.321 3.739 -0.2887 -0.2654 -0.7648 30992TIP3 H163875 10.484 1.282 3.811 0.3396 1.4407 -0.2449 30992TIP3 H263876 10.464 1.273 3.661 -0.3353 -1.5269 -0.0269 30993TIP3 OH263877 12.034 5.190 11.471 -0.3330 -0.4008 0.4378 30993TIP3 H163878 12.048 5.279 11.504 1.2925 0.0224 -1.1813 30993TIP3 H263879 11.983 5.203 11.390 -1.8091 -1.1448 1.2158 30994TIP3 OH263880 3.999 10.696 0.525 -0.0264 0.4182 -0.0439 30994TIP3 H163881 3.996 10.738 0.611 1.7719 -2.5508 1.6330 30994TIP3 H263882 3.909 10.668 0.509 -0.2976 0.5310 1.1614 30995TIP3 OH263883 10.033 4.773 4.585 0.1651 0.0958 -0.1255 30995TIP3 H163884 9.990 4.689 4.602 -1.6056 0.7244 -1.2629 30995TIP3 H263885 10.043 4.812 4.672 -0.4499 -0.6195 0.2856 30996TIP3 OH263886 5.755 10.972 14.012 -0.8105 0.3505 -0.6739 30996TIP3 H163887 5.663 10.997 14.024 -1.1395 -0.2352 -1.7809 30996TIP3 H263888 5.752 10.879 13.989 0.1595 0.0376 0.3626 30997TIP3 OH263889 4.024 10.196 14.403 -0.0584 -0.0016 0.8651 30997TIP3 H163890 4.033 10.181 14.309 0.1944 2.8158 0.3595 30997TIP3 H263891 3.935 10.227 14.414 -1.0791 -2.9859 2.0735 30998TIP3 OH263892 0.206 5.703 14.391 0.3696 0.2893 0.0135 30998TIP3 H163893 0.228 5.668 14.305 0.1956 -0.0209 0.0925 30998TIP3 H263894 0.196 5.797 14.378 -0.4174 0.1466 -0.4616 30999TIP3 OH263895 3.800 12.011 2.520 -1.0947 0.2585 -0.3441 30999TIP3 H163896 3.790 11.916 2.530 0.1922 0.2389 1.0434 30999TIP3 H263897 3.865 12.022 2.451 -4.0593 0.2751 -3.4185 31000TIP3 OH263898 10.838 12.087 4.818 0.7365 -0.1987 -0.0412 31000TIP3 H163899 10.924 0.005 4.822 1.1817 -1.1917 1.6455 31000TIP3 H263900 10.831 12.038 4.900 -2.0737 1.0606 0.5796 31001TIP3 OH263901 1.701 3.303 10.988 0.0824 0.2378 0.1454 31001TIP3 H163902 1.701 3.285 10.894 0.8499 1.6563 -0.1559 31001TIP3 H263903 1.616 3.344 11.004 -0.3016 -0.5591 0.2060 31002TIP3 OH263904 7.389 3.151 2.206 0.5994 0.0464 0.0430 31002TIP3 H163905 7.457 3.206 2.167 -1.0085 1.0903 -1.4210 31002TIP3 H263906 7.380 3.078 2.145 0.2451 0.0358 0.1098 31003TIP3 OH263907 9.303 4.027 3.075 0.2550 -0.2295 0.3292 31003TIP3 H163908 9.375 4.059 3.020 0.5158 -1.3928 -0.0547 31003TIP3 H263909 9.339 4.024 3.163 0.7222 -0.9018 0.1218 31004TIP3 OH263910 10.194 3.055 1.959 0.2308 0.2612 -0.2231 31004TIP3 H163911 10.152 3.137 1.933 0.1998 0.1204 -0.6275 31004TIP3 H263912 10.287 3.073 1.952 0.3310 1.0933 2.2465 31005TIP3 OH263913 7.203 4.321 14.720 0.3720 0.2820 0.3747 31005TIP3 H163914 7.290 4.288 14.743 -0.3225 -0.7004 1.7145 31005TIP3 H263915 7.215 4.416 14.716 1.6732 0.1253 -0.2689 31006TIP3 OH263916 1.698 4.492 0.439 -0.2965 0.6407 0.3342 31006TIP3 H163917 1.781 4.444 0.448 -1.6527 -1.6123 2.2010 31006TIP3 H263918 1.713 4.553 0.368 2.8855 0.1632 0.4372 31007TIP3 OH263919 0.938 2.943 4.789 0.1393 -0.3356 -0.3380 31007TIP3 H163920 0.941 2.913 4.880 -0.2757 -2.1239 -0.8896 31007TIP3 H263921 0.849 2.924 4.760 -0.7992 3.1649 -0.2199 31008TIP3 OH263922 6.462 4.131 4.327 -0.1291 0.0496 0.0183 31008TIP3 H163923 6.376 4.129 4.284 -0.2326 -0.1949 0.2337 31008TIP3 H263924 6.507 4.054 4.295 -0.2331 -0.1727 0.3952 31009TIP3 OH263925 6.963 4.936 11.593 -0.4918 -0.1588 -0.1673 31009TIP3 H163926 6.956 5.024 11.630 3.1463 0.6783 -1.0333 31009TIP3 H263927 6.932 4.945 11.503 -0.9355 0.0128 0.0003 31010TIP3 OH263928 1.975 6.456 1.065 -0.7426 0.7659 -0.2687 31010TIP3 H163929 1.968 6.413 0.979 -2.7172 2.4492 -1.0472 31010TIP3 H263930 1.959 6.386 1.128 -0.4581 -0.2766 -1.2954 31011TIP3 OH263931 9.694 10.908 5.602 -0.5555 0.3101 -0.4169 31011TIP3 H163932 9.750 10.967 5.552 -0.3928 0.0014 -0.6002 31011TIP3 H263933 9.745 10.888 5.681 -0.9344 1.0317 0.0227 31012TIP3 OH263934 8.213 0.669 14.010 0.1419 -0.0181 0.0068 31012TIP3 H163935 8.173 0.682 14.096 -2.2827 2.0600 -1.2898 31012TIP3 H263936 8.165 0.595 13.973 -0.4517 0.5378 -0.3736 31013TIP3 OH263937 8.965 1.990 0.766 -0.3489 0.2836 -0.3757 31013TIP3 H163938 8.997 2.078 0.748 1.0347 -0.2646 -0.7804 31013TIP3 H263939 8.910 2.000 0.844 -1.5340 1.7264 -1.3441 31014TIP3 OH263940 2.483 0.901 4.587 -0.0455 -0.6084 0.3238 31014TIP3 H163941 2.437 0.932 4.665 1.8628 1.3336 0.7789 31014TIP3 H263942 2.426 0.927 4.514 -0.8311 -0.4756 0.9764 31015TIP3 OH263943 5.023 8.124 11.463 -0.0539 -0.5804 -0.6382 31015TIP3 H163944 4.944 8.083 11.498 0.3021 -0.3019 0.5176 31015TIP3 H263945 5.091 8.058 11.476 0.1605 -0.3185 -0.4328 31016TIP3 OH263946 7.001 10.019 10.683 0.1187 0.0640 0.1370 31016TIP3 H163947 6.925 10.005 10.740 -0.1579 1.4673 0.1416 31016TIP3 H263948 6.983 10.102 10.639 0.5453 -0.7425 -1.6696 31017TIP3 OH263949 5.972 9.598 11.767 -0.2681 -0.2230 -0.0138 31017TIP3 H163950 5.988 9.692 11.759 1.3280 -0.4662 -0.0013 31017TIP3 H263951 5.884 9.586 11.729 -0.6736 1.3069 0.3499 31018TIP3 OH263952 7.572 10.085 2.240 0.5519 0.4508 -0.1170 31018TIP3 H163953 7.500 10.052 2.294 0.3004 0.2154 -0.5930 31018TIP3 H263954 7.579 10.023 2.168 0.3176 1.2199 -0.8198 31019TIP3 OH263955 2.814 7.675 13.549 -0.2550 -0.1372 -0.3230 31019TIP3 H163956 2.851 7.760 13.572 -1.9422 0.4769 0.2785 31019TIP3 H263957 2.759 7.692 13.472 -0.2517 -0.7660 -0.4698 31020TIP3 OH263958 0.862 4.520 11.263 -0.2828 -0.3193 -0.3323 31020TIP3 H163959 0.841 4.608 11.294 -0.4846 -0.3123 -0.4915 31020TIP3 H263960 0.916 4.534 11.185 0.0149 -0.3368 -0.1289 31021TIP3 OH263961 6.913 11.640 12.021 0.0666 -0.9767 0.1631 31021TIP3 H163962 6.884 11.730 12.035 1.2476 -0.6368 0.5423 31021TIP3 H263963 6.834 11.594 11.992 -0.5522 0.1775 -0.0650 31022TIP3 OH263964 8.822 2.669 13.237 0.0607 -0.1946 0.2308 31022TIP3 H163965 8.739 2.670 13.284 -0.8633 -0.1936 -1.3069 31022TIP3 H263966 8.804 2.617 13.158 1.3808 0.1899 -0.3547 31023TIP3 OH263967 3.951 10.847 2.240 0.2472 0.2170 0.2967 31023TIP3 H163968 3.980 10.777 2.299 1.0925 0.6043 0.3551 31023TIP3 H263969 3.983 10.927 2.280 0.8643 0.4838 -0.6997 31024TIP3 OH263970 7.321 2.239 9.581 0.0079 -0.1917 0.1816 31024TIP3 H163971 7.260 2.174 9.616 -0.7073 0.7427 0.7269 31024TIP3 H263972 7.319 2.310 9.646 0.0705 0.7731 -0.8523 31025TIP3 OH263973 9.471 8.860 14.362 0.4293 -0.0147 0.5416 31025TIP3 H163974 9.535 8.925 14.390 -0.0245 1.1868 -1.0201 31025TIP3 H263975 9.399 8.912 14.327 -0.4518 -1.3649 0.2792 31026TIP3 OH263976 11.376 9.690 2.027 -0.2653 0.5174 -0.0516 31026TIP3 H163977 11.380 9.683 1.931 -0.4923 -0.2509 -0.0116 31026TIP3 H263978 11.319 9.617 2.053 -2.2381 2.1412 0.4755 31027TIP3 OH263979 1.240 9.816 0.500 -0.1601 0.1963 0.5656 31027TIP3 H163980 1.220 9.744 0.560 0.6960 1.3755 2.3555 31027TIP3 H263981 1.334 9.809 0.484 -0.4617 -0.3842 -1.0667 31028TIP3 OH263982 4.055 1.880 3.229 -0.1697 1.0054 -0.0330 31028TIP3 H163983 4.125 1.887 3.163 0.5868 -0.6289 0.5383 31028TIP3 H263984 4.085 1.810 3.288 -2.9987 -0.9027 -0.6654 31029TIP3 OH263985 1.107 8.742 14.304 0.1603 0.2832 -0.3474 31029TIP3 H163986 1.100 8.789 14.387 1.4601 1.3003 -0.7849 31029TIP3 H263987 1.115 8.650 14.328 -1.2241 0.3698 0.5660 31030TIP3 OH263988 7.092 8.191 13.754 -0.3380 0.1069 -0.4726 31030TIP3 H163989 7.079 8.149 13.839 2.0969 -1.6598 -0.8673 31030TIP3 H263990 7.026 8.151 13.698 0.0973 -1.1250 -0.1407 31031TIP3 OH263991 3.008 11.631 12.879 0.3770 -0.8010 0.7789 31031TIP3 H163992 3.103 11.621 12.869 0.7814 1.3855 1.8143 31031TIP3 H263993 2.991 11.607 12.970 -0.1523 -1.5014 0.5071 31032TIP3 OH263994 6.974 10.854 11.147 0.0422 -0.2691 -0.0866 31032TIP3 H163995 6.949 10.819 11.233 -0.7237 3.3110 1.3025 31032TIP3 H263996 6.899 10.833 11.091 0.0534 -1.6465 0.3688 31033TIP3 OH263997 4.675 7.593 10.235 -0.1729 0.1212 0.1465 31033TIP3 H163998 4.769 7.612 10.226 -0.4808 0.7718 -2.4467 31033TIP3 H263999 4.667 7.501 10.209 -0.4862 0.6954 -1.9351 31034TIP3 OH264000 8.375 9.056 10.582 -0.3962 -0.0739 0.1643 31034TIP3 H164001 8.296 9.065 10.529 -0.5407 -1.1088 0.1864 31034TIP3 H264002 8.442 9.026 10.521 -0.0365 0.6800 0.1705 31035TIP3 OH264003 10.083 9.629 3.270 0.5328 0.4922 0.1573 31035TIP3 H164004 10.048 9.712 3.238 0.2458 0.9703 1.6422 31035TIP3 H264005 10.064 9.629 3.364 0.3954 -1.3216 0.1704 31036TIP3 OH264006 9.781 6.963 2.260 0.0381 -0.2098 -0.1078 31036TIP3 H164007 9.764 6.877 2.222 -0.1460 -2.0137 3.6013 31036TIP3 H264008 9.876 6.969 2.266 0.0638 0.0384 -0.6364 31037TIP3 OH264009 5.980 9.715 9.748 -0.0484 -0.6117 -0.0605 31037TIP3 H164010 5.994 9.800 9.706 -3.1656 -0.3860 -0.9194 31037TIP3 H264011 6.065 9.673 9.747 1.5287 2.3125 0.0121 31038TIP3 OH264012 0.699 0.560 0.022 -0.2928 0.3232 -0.4003 31038TIP3 H164013 0.695 0.565 15.387 -3.9417 0.8662 -0.3596 31038TIP3 H264014 0.711 0.467 0.041 6.1464 0.5569 -1.1560 31039TIP3 OH264015 6.519 11.655 0.997 -0.3614 0.5064 0.3201 31039TIP3 H164016 6.518 11.628 1.089 -1.2348 -0.1887 0.1246 31039TIP3 H264017 6.550 11.578 0.950 0.9167 1.1322 0.0920 31040TIP3 OH264018 1.499 4.531 14.874 0.5098 -0.6628 -0.4385 31040TIP3 H164019 1.569 4.474 14.906 0.4273 -0.7213 -0.3610 31040TIP3 H264020 1.420 4.477 14.878 0.4331 -0.5475 -0.3789 31041TIP3 OH264021 10.660 7.396 4.566 0.1236 0.3164 -0.6843 31041TIP3 H164022 10.696 7.483 4.549 -0.1000 0.3188 -1.1556 31041TIP3 H264023 10.599 7.380 4.494 0.5891 -0.4716 -0.9185 31042TIP3 OH264024 6.677 7.612 13.527 0.1758 0.2927 -0.6700 31042TIP3 H164025 6.584 7.607 13.550 0.0964 1.1641 -0.7654 31042TIP3 H264026 6.688 7.547 13.457 -0.3726 0.2327 -0.7065 31043TIP3 OH264027 4.032 0.260 1.220 -0.2016 -0.1004 -0.0427 31043TIP3 H164028 3.965 0.209 1.177 0.4905 -0.4070 -0.7754 31043TIP3 H264029 3.986 0.307 1.290 -1.0334 -0.8512 -0.0806 31044TIP3 OH264030 5.421 7.643 11.815 0.1539 0.2102 0.2288 31044TIP3 H164031 5.485 7.601 11.872 -0.4453 1.2481 1.7157 31044TIP3 H264032 5.405 7.728 11.855 -1.5009 0.3290 -0.5936 31045TIP3 OH264033 1.797 8.067 10.177 0.1936 0.7876 0.0254 31045TIP3 H164034 1.766 8.002 10.114 1.4363 0.1510 0.0498 31045TIP3 H264035 1.841 8.015 10.245 1.3927 1.6717 -0.0571 31046TIP3 OH264036 11.746 8.449 0.869 -0.2194 0.1675 -0.2335 31046TIP3 H164037 11.781 8.385 0.807 -1.0749 -0.5635 0.0156 31046TIP3 H264038 11.657 8.466 0.838 0.3110 2.0242 -0.8795 31047TIP3 OH264039 6.214 11.690 11.583 -0.1772 0.0584 -0.1250 31047TIP3 H164040 6.179 11.778 11.594 0.1142 0.0610 0.8931 31047TIP3 H264041 6.272 11.696 11.507 -0.1590 0.7441 -0.0600 31048TIP3 OH264042 7.976 0.840 14.616 -0.0363 0.2522 -0.0867 31048TIP3 H164043 8.048 0.823 14.555 0.5975 3.3814 -0.3780 31048TIP3 H264044 8.008 0.911 14.672 -2.4522 0.9274 0.5605 31049TIP3 OH264045 10.005 2.821 11.421 0.3556 0.1057 -0.1326 31049TIP3 H164046 10.042 2.902 11.455 0.3196 0.0244 0.1105 31049TIP3 H264047 10.073 2.784 11.365 1.6523 -1.2264 2.1285 31050TIP3 OH264048 4.149 3.978 3.983 -0.2791 0.3414 -0.2379 31050TIP3 H164049 4.177 3.932 4.062 0.0865 0.8987 -0.0377 31050TIP3 H264050 4.220 3.965 3.920 0.4594 1.7537 0.2704 31051TIP3 OH264051 2.652 3.461 0.192 0.0989 0.0057 -0.2395 31051TIP3 H164052 2.674 3.397 0.124 -1.3752 0.5559 -1.2962 31051TIP3 H264053 2.716 3.531 0.181 -0.6184 0.4712 -1.6419 31052TIP3 OH264054 4.844 10.882 0.773 0.1030 0.1305 0.7568 31052TIP3 H164055 4.901 10.811 0.803 -1.9544 -2.8745 -1.7979 31052TIP3 H264056 4.870 10.897 0.683 -1.5806 0.2766 0.2574 31053TIP3 OH264057 0.612 11.060 13.692 -0.3587 -0.3876 0.2318 31053TIP3 H164058 0.677 11.130 13.684 -2.7499 1.9361 -0.2102 31053TIP3 H264059 0.561 11.065 13.612 -2.0835 -1.0386 1.2382 31054TIP3 OH264060 6.129 4.429 0.081 1.0449 -0.7693 -0.2283 31054TIP3 H164061 6.201 4.477 0.042 0.5659 0.0056 -0.1653 31054TIP3 H264062 6.061 4.494 0.096 0.7124 -1.2995 0.6585 31055TIP3 OH264063 10.082 1.534 1.841 -0.3677 0.9928 -0.2972 31055TIP3 H164064 10.136 1.548 1.919 -1.0406 -3.3023 1.2334 31055TIP3 H264065 10.144 1.537 1.768 0.8771 1.8895 0.7612 31056TIP3 OH264066 1.305 8.156 13.751 0.1419 -0.0394 -0.3783 31056TIP3 H164067 1.352 8.207 13.686 -0.6384 -1.2364 -1.9673 31056TIP3 H264068 1.215 8.152 13.718 -0.5067 0.0643 1.2592 31057TIP3 OH264069 8.475 11.399 11.191 -0.2340 -0.5022 0.6598 31057TIP3 H164070 8.536 11.471 11.209 -1.7922 1.5392 -1.6432 31057TIP3 H264071 8.413 11.402 11.264 0.9235 -0.9969 1.7195 31058TIP3 OH264072 3.519 0.046 0.182 -0.2200 0.4120 -0.2886 31058TIP3 H164073 3.521 0.097 0.101 0.3838 -2.4609 -2.2339 31058TIP3 H264074 3.427 0.027 0.196 -0.3699 1.2809 0.0234 31059TIP3 OH264075 1.379 3.498 12.775 -0.3108 -0.1378 0.2462 31059TIP3 H164076 1.457 3.537 12.735 -0.9135 -0.4716 -1.3220 31059TIP3 H264077 1.316 3.570 12.779 0.3936 0.4457 2.5957 31060TIP3 OH264078 3.897 6.086 5.276 -0.7940 -0.3068 0.1097 31060TIP3 H164079 3.979 6.057 5.236 -1.5124 -2.6356 0.1715 31060TIP3 H264080 3.834 6.087 5.204 -0.9880 0.3684 0.2784 31061TIP3 OH264081 5.760 3.056 5.414 -0.2074 0.9149 0.3054 31061TIP3 H164082 5.683 3.109 5.432 -0.7715 -0.3502 1.8665 31061TIP3 H264083 5.797 3.037 5.500 -0.2005 -1.4139 -0.1298 31062TIP3 OH264084 6.210 4.614 11.705 0.1967 -0.1561 -0.0848 31062TIP3 H164085 6.185 4.585 11.792 -0.4092 0.8486 0.0932 31062TIP3 H264086 6.272 4.685 11.720 -2.4495 2.4061 -0.3043 31063TIP3 OH264087 4.386 2.564 11.771 0.0683 -0.0231 0.0413 31063TIP3 H164088 4.408 2.632 11.707 -2.0020 -0.1027 -0.8170 31063TIP3 H264089 4.291 2.569 11.780 0.0437 -1.7612 1.1509 31064TIP3 OH264090 9.628 0.866 11.168 0.0463 -0.4337 0.1745 31064TIP3 H164091 9.669 0.935 11.220 0.2269 0.4717 -1.1086 31064TIP3 H264092 9.688 0.852 11.095 -1.9220 1.1093 -1.9113 31065TIP3 OH264093 5.049 7.970 5.359 -0.4019 0.3836 0.4068 31065TIP3 H164094 5.086 8.043 5.410 -0.0229 -0.4213 1.3241 31065TIP3 H264095 5.082 7.892 5.403 0.6672 -0.3689 -1.6414 31066TIP3 OH264096 8.809 3.603 4.557 0.2063 0.0267 -0.1679 31066TIP3 H164097 8.777 3.523 4.599 0.6280 -0.6435 -1.0674 31066TIP3 H264098 8.736 3.634 4.504 -0.5082 1.1750 1.4290 31067TIP3 OH264099 10.281 9.510 11.814 0.2744 -0.3859 -0.5664 31067TIP3 H164100 10.347 9.569 11.777 -0.6673 0.5867 -0.7417 31067TIP3 H264101 10.252 9.554 11.894 0.0578 -0.9620 -0.3225 31068TIP3 OH264102 3.844 3.286 1.343 0.6491 0.3153 0.4367 31068TIP3 H164103 3.863 3.342 1.419 -0.2246 1.3859 -0.1161 31068TIP3 H264104 3.831 3.199 1.381 -1.3720 1.1091 1.7517 31069TIP3 OH264105 2.376 10.245 1.194 -0.0235 0.5378 0.2447 31069TIP3 H164106 2.314 10.174 1.209 -0.5103 0.3043 -2.3020 31069TIP3 H264107 2.460 10.201 1.182 -0.5474 0.0874 -2.7301 31070TIP3 OH264108 7.659 3.812 9.907 0.2963 -0.6083 -0.4420 31070TIP3 H164109 7.701 3.839 9.826 -0.9784 -0.2329 -0.9993 31070TIP3 H264110 7.582 3.869 9.916 0.3662 -0.6853 0.9937 31071TIP3 OH264111 6.927 0.495 8.940 -0.1205 0.3443 0.6862 31071TIP3 H164112 6.989 0.424 8.957 0.3334 0.3090 -0.9038 31071TIP3 H264113 6.894 0.478 8.852 -2.1319 0.5876 1.3410 31072TIP3 OH264114 2.488 7.331 12.410 0.2551 -0.0435 0.1474 31072TIP3 H164115 2.396 7.321 12.385 0.6828 0.5076 -1.8221 31072TIP3 H264116 2.514 7.245 12.441 -0.5886 -0.5668 -0.5356 31073TIP3 OH264117 7.967 9.570 1.810 -0.8376 0.2223 -0.4447 31073TIP3 H164118 7.894 9.609 1.761 -0.8648 2.5426 1.2926 31073TIP3 H264119 8.043 9.619 1.781 -0.3266 -0.5858 -0.4958 31074TIP3 OH264120 2.892 1.263 1.924 -0.6497 0.0306 0.4048 31074TIP3 H164121 2.875 1.330 1.857 -1.7269 -0.2260 0.3923 31074TIP3 H264122 2.975 1.288 1.963 -0.3013 0.5382 -0.6149 31075TIP3 OH264123 2.754 8.377 0.063 0.1510 0.4961 0.2101 31075TIP3 H164124 2.787 8.453 0.014 0.8991 0.0184 -0.0363 31075TIP3 H264125 2.746 8.308 15.458 -0.8346 0.4382 0.3726 31076TIP3 OH264126 1.758 9.364 12.320 0.3550 0.3477 -0.1634 31076TIP3 H164127 1.765 9.269 12.333 -0.2221 0.2248 -0.6675 31076TIP3 H264128 1.706 9.394 12.395 2.2289 0.5899 1.1060 31077TIP3 OH264129 11.314 6.714 10.711 0.3925 0.0522 -0.1930 31077TIP3 H164130 11.344 6.703 10.801 1.4477 -0.0881 -0.5546 31077TIP3 H264131 11.366 6.787 10.677 0.2781 -0.1463 -0.8116 31078TIP3 OH264132 9.610 7.611 9.895 0.0460 -0.3912 -0.0699 31078TIP3 H164133 9.638 7.618 9.804 0.0716 0.6254 -0.0025 31078TIP3 H264134 9.616 7.701 9.928 0.9603 -0.9004 1.2046 31079TIP3 OH264135 7.391 4.506 3.832 -0.3031 -0.0406 0.1506 31079TIP3 H164136 7.317 4.523 3.890 -0.1338 1.5012 -0.0508 31079TIP3 H264137 7.355 4.513 3.744 0.3967 2.7288 -0.0122 31080TIP3 OH264138 4.346 11.788 0.871 0.3249 -0.0147 -0.0968 31080TIP3 H164139 4.432 11.753 0.851 0.6719 0.9085 -0.2692 31080TIP3 H264140 4.309 11.812 0.786 0.1903 0.2422 0.0315 31081TIP3 OH264141 11.978 8.495 9.502 0.3636 -0.4749 -0.1273 31081TIP3 H164142 11.883 8.493 9.515 0.3096 -0.4654 -0.4994 31081TIP3 H264143 12.013 8.447 9.577 -0.0263 -1.8770 -0.7923 31082TIP3 OH264144 2.983 1.882 1.562 -0.2810 0.3012 -0.1595 31082TIP3 H164145 2.931 1.888 1.482 -0.7505 -2.2858 -0.1272 31082TIP3 H264146 3.073 1.874 1.531 -0.5594 -1.9496 -0.5784 31083TIP3 OH264147 11.716 11.659 10.301 -0.4117 -0.0848 0.0478 31083TIP3 H164148 11.756 11.608 10.231 0.7956 2.9626 -1.6585 31083TIP3 H264149 11.623 11.661 10.279 -0.4147 -1.1596 -0.0812 31084TIP3 OH264150 1.427 7.443 3.820 -0.5012 -0.0473 0.0456 31084TIP3 H164151 1.439 7.538 3.820 0.4088 -0.1323 1.4036 31084TIP3 H264152 1.332 7.430 3.815 -0.5723 0.8759 -1.8286 31085TIP3 OH264153 6.883 2.454 4.783 0.1639 -0.7242 0.4406 31085TIP3 H164154 6.970 2.480 4.751 -0.5256 -1.2996 -2.0556 31085TIP3 H264155 6.902 2.407 4.864 2.4374 -2.7564 -1.1200 31086TIP3 OH264156 5.173 11.110 5.052 0.1782 0.7845 -0.1341 31086TIP3 H164157 5.121 11.053 5.108 2.2823 -1.4123 -0.2345 31086TIP3 H264158 5.217 11.170 5.112 0.1257 0.4099 0.2829 31087TIP3 OH264159 1.115 9.619 0.646 0.2518 0.6555 0.2220 31087TIP3 H164160 1.142 9.629 0.737 -0.6869 -0.6513 0.6862 31087TIP3 H264161 1.120 9.524 0.630 -3.6686 0.2537 0.3300 31088TIP3 OH264162 3.318 1.198 2.437 0.5350 0.0706 0.3249 31088TIP3 H164163 3.404 1.240 2.435 0.6373 -0.1784 -0.5429 31088TIP3 H264164 3.334 1.114 2.481 0.1538 1.2734 2.9516 31089TIP3 OH264165 7.500 11.806 9.870 -0.2895 0.3635 0.9094 31089TIP3 H164166 7.535 11.837 9.787 -0.2563 -0.8681 0.4420 31089TIP3 H264167 7.500 11.883 9.927 0.3663 1.0537 -0.0058 31090TIP3 OH264168 5.352 7.479 10.698 -0.0457 -0.2309 -0.1265 31090TIP3 H164169 5.373 7.440 10.613 -0.2127 -1.6139 0.4409 31090TIP3 H264170 5.425 7.454 10.755 0.7036 1.7477 -0.1463 31091TIP3 OH264171 1.977 0.409 12.849 -0.1190 0.0268 -0.2790 31091TIP3 H164172 2.009 0.493 12.882 -0.2060 -0.2627 0.5856 31091TIP3 H264173 2.053 0.350 12.857 -0.1511 -0.0552 -0.5774 31092TIP3 OH264174 7.526 1.047 9.796 -0.4223 -0.4168 -0.1911 31092TIP3 H164175 7.467 0.988 9.750 -0.7504 -2.0184 2.0835 31092TIP3 H264176 7.469 1.113 9.835 -0.5326 -0.8543 0.4145 31093TIP3 OH264177 5.438 2.270 2.318 -0.3579 -0.0090 -0.0566 31093TIP3 H164178 5.363 2.316 2.356 -0.8034 1.7233 -2.7469 31093TIP3 H264179 5.424 2.178 2.341 -1.6267 0.6494 2.0875 31094TIP3 OH264180 9.608 2.837 2.022 0.0178 0.1486 -0.4391 31094TIP3 H164181 9.541 2.861 2.087 -0.4976 0.7799 -1.1925 31094TIP3 H264182 9.585 2.887 1.944 1.4107 0.4250 -0.7012 31095TIP3 OH264183 7.665 3.342 4.185 0.0716 0.0393 -0.1362 31095TIP3 H164184 7.656 3.433 4.157 -0.4801 -0.4832 -1.7753 31095TIP3 H264185 7.575 3.315 4.204 -0.1345 -0.8593 -2.1215 31096TIP3 OH264186 8.433 10.921 9.712 -0.8527 -0.1223 0.2213 31096TIP3 H164187 8.363 10.882 9.658 0.3113 -0.7357 -0.8979 31096TIP3 H264188 8.437 10.864 9.789 0.0592 -1.6264 -0.8740 31097TIP3 OH264189 11.535 11.234 0.956 0.1921 0.4334 0.0663 31097TIP3 H164190 11.469 11.172 0.985 -0.9501 0.6187 -1.9802 31097TIP3 H264191 11.523 11.240 0.862 1.0280 2.8942 0.0469 31098TIP3 OH264192 7.263 0.507 14.869 -0.0127 0.1914 -0.0780 31098TIP3 H164193 7.227 0.528 14.783 2.3159 1.0139 -0.9143 31098TIP3 H264194 7.328 0.439 14.853 1.6010 1.4489 0.7242 31099TIP3 OH264195 0.008 6.322 13.206 -0.4855 0.3164 0.7437 31099TIP3 H164196 12.096 6.406 13.177 -1.7143 -1.0154 -2.0180 31099TIP3 H264197 12.054 6.268 13.222 0.2678 -0.8228 0.6721 31100TIP3 OH264198 6.952 7.806 13.838 -0.0420 -0.1117 -0.4544 31100TIP3 H164199 6.857 7.816 13.831 -0.0270 1.3260 0.9526 31100TIP3 H264200 6.980 7.783 13.750 -1.6732 -0.4217 -0.9268 31101TIP3 OH264201 1.571 3.825 3.154 -0.1988 -0.3096 -0.0481 31101TIP3 H164202 1.554 3.820 3.060 2.8638 1.5841 -0.8558 31101TIP3 H264203 1.491 3.862 3.191 -0.7916 0.7055 -2.1998 31102TIP3 OH264204 9.865 7.801 3.068 -0.5177 0.7339 0.1027 31102TIP3 H164205 9.818 7.882 3.050 0.0198 0.7425 -1.3487 31102TIP3 H264206 9.941 7.828 3.119 0.1369 1.2771 -1.1398 31103TIP3 OH264207 4.701 0.194 0.536 0.5282 0.2712 -0.2723 31103TIP3 H164208 4.717 0.274 0.486 1.0224 -0.6716 -1.7015 31103TIP3 H264209 4.611 0.170 0.515 -0.1598 1.2255 1.3670 31104TIP3 OH264210 9.136 5.429 11.292 -0.0769 0.1585 0.4050 31104TIP3 H164211 9.067 5.420 11.227 -0.7659 -1.5803 1.3190 31104TIP3 H264212 9.116 5.512 11.336 0.2833 1.2493 -1.3969 31105TIP3 OH264213 6.182 0.348 11.335 -0.4810 -0.1165 -0.2157 31105TIP3 H164214 6.092 0.334 11.365 0.0920 0.2126 1.7981 31105TIP3 H264215 6.200 0.440 11.352 0.9394 -0.6643 1.5391 31106TIP3 OH264216 6.667 3.051 3.506 -0.3174 -0.6413 0.1662 31106TIP3 H164217 6.624 3.054 3.591 -1.1957 -0.4456 -0.2767 31106TIP3 H264218 6.596 3.040 3.443 0.0559 1.5911 -0.7519 31107TIP3 OH264219 6.550 4.325 3.716 0.2615 -0.2599 -0.2742 31107TIP3 H164220 6.466 4.354 3.752 0.5930 -1.3783 1.4979 31107TIP3 H264221 6.529 4.247 3.666 0.2717 -0.7469 0.4653 31108TIP3 OH264222 3.221 9.826 6.065 0.4173 0.1187 -0.5043 31108TIP3 H164223 3.223 9.773 6.145 1.0349 -0.2583 -0.7631 31108TIP3 H264224 3.173 9.905 6.090 -0.8392 -0.7152 -0.2211 31109TIP3 OH264225 7.643 5.206 13.169 -0.2171 0.6851 0.1148 31109TIP3 H164226 7.686 5.203 13.083 1.6427 -0.5454 1.0217 31109TIP3 H264227 7.603 5.119 13.179 -3.3907 1.8823 -0.8366 31110TIP3 OH264228 3.236 4.540 14.510 -0.2001 0.2269 0.6670 31110TIP3 H164229 3.156 4.489 14.501 -0.3315 0.7387 -1.7074 31110TIP3 H264230 3.219 4.621 14.461 0.9511 1.4042 2.0928 31111TIP3 OH264231 4.832 3.850 4.618 -0.3619 -0.0992 -0.5054 31111TIP3 H164232 4.781 3.786 4.667 0.0751 0.0295 0.1289 31111TIP3 H264233 4.914 3.858 4.667 -0.3184 0.7795 -0.6969 31112TIP3 OH264234 9.512 12.072 14.539 -0.0033 -0.2934 0.0816 31112TIP3 H164235 9.606 12.074 14.561 0.3841 -0.6895 -1.4047 31112TIP3 H264236 9.493 0.037 14.509 -0.7627 0.5216 2.7027 31113TIP3 OH264237 10.307 10.166 9.632 -0.0088 -0.0696 0.0696 31113TIP3 H164238 10.333 10.257 9.643 -1.6295 0.3224 1.0280 31113TIP3 H264239 10.225 10.158 9.681 0.7507 -2.3783 1.1110 31114TIP3 OH264240 6.930 0.846 2.601 0.2133 0.2525 0.3768 31114TIP3 H164241 6.914 0.836 2.507 0.7397 -1.5877 0.4379 31114TIP3 H264242 6.929 0.940 2.616 1.1054 0.6286 -1.6401 31115TIP3 OH264243 11.427 3.817 1.074 0.2369 0.4852 0.3748 31115TIP3 H164244 11.363 3.783 1.011 -0.6423 -0.0195 1.4931 31115TIP3 H264245 11.509 3.775 1.050 -0.0032 0.5628 -0.6315 31116TIP3 OH264246 8.225 3.830 12.787 0.2350 0.6900 -0.7402 31116TIP3 H164247 8.311 3.816 12.749 -0.6653 -1.6455 -2.1329 31116TIP3 H264248 8.164 3.800 12.720 -1.4985 -2.1883 1.8465 31117TIP3 OH264249 5.928 0.021 14.109 0.0911 0.4966 -0.1316 31117TIP3 H164250 5.950 12.054 14.090 2.6898 1.4495 -2.4261 31117TIP3 H264251 5.979 0.043 14.187 -3.0870 -0.7696 2.5119 31118TIP3 OH264252 10.297 11.755 1.791 -0.5756 -0.4732 0.2336 31118TIP3 H164253 10.342 11.769 1.707 0.4859 1.1860 1.0308 31118TIP3 H264254 10.226 11.818 1.792 0.5992 0.8962 1.3590 31119TIP3 OH264255 6.274 2.152 3.302 -0.0125 0.2381 0.0109 31119TIP3 H164256 6.271 2.147 3.207 0.6418 1.0406 -0.0577 31119TIP3 H264257 6.219 2.227 3.325 -2.4815 -1.5584 0.4791 31120TIP3 OH264258 7.061 7.828 11.491 0.7167 -0.5151 0.6545 31120TIP3 H164259 6.968 7.847 11.480 0.6271 -0.8180 0.8774 31120TIP3 H264260 7.078 7.754 11.433 1.3055 0.8805 -1.0417 31121TIP3 OH264261 7.885 11.906 0.783 0.1780 0.0174 0.7110 31121TIP3 H164262 7.833 11.924 0.861 1.4240 -0.9281 1.7970 31121TIP3 H264263 7.972 11.941 0.803 0.0122 1.6825 -1.1109 31122TIP3 OH264264 10.452 10.372 10.813 -0.1135 0.3218 0.1966 31122TIP3 H164265 10.449 10.301 10.877 -1.7928 1.0109 0.9490 31122TIP3 H264266 10.533 10.357 10.764 -0.1417 -1.7880 0.6830 31123TIP3 OH264267 1.205 1.773 13.725 0.0934 0.6273 -0.6896 31123TIP3 H164268 1.254 1.840 13.773 0.0226 0.3144 -0.1696 31123TIP3 H264269 1.114 1.789 13.749 -0.0779 1.2371 -1.6887 31124TIP3 OH264270 11.773 2.013 13.915 -0.0604 -0.4368 0.3905 31124TIP3 H164271 11.766 2.026 13.821 -1.9341 1.4832 0.7290 31124TIP3 H264272 11.689 1.978 13.941 -0.4793 1.3423 1.6290 31125TIP3 OH264273 5.250 11.663 3.372 0.1700 0.0025 0.4370 31125TIP3 H164274 5.224 11.655 3.464 -0.2953 0.4942 0.3561 31125TIP3 H264275 5.205 11.591 3.328 -0.3952 0.3490 0.4369 31126TIP3 OH264276 7.416 8.529 14.963 0.2915 0.1360 -0.3515 31126TIP3 H164277 7.360 8.488 15.028 0.2636 -1.2247 -1.2054 31126TIP3 H264278 7.362 8.600 14.926 -0.1611 0.0638 0.1639 31127TIP3 OH264279 2.100 7.775 1.515 0.0233 0.0615 0.7335 31127TIP3 H164280 2.159 7.751 1.444 0.1181 -2.6489 1.5957 31127TIP3 H264281 2.154 7.828 1.574 -0.0068 2.1764 -1.0255 31128TIP3 OH264282 6.886 0.738 12.105 -0.1273 -0.0566 -0.4238 31128TIP3 H164283 6.886 0.818 12.051 -0.3804 -0.0764 -0.4534 31128TIP3 H264284 6.946 0.679 12.059 -0.7514 -0.2667 -0.9803 31129TIP3 OH264285 4.250 1.277 11.481 -0.1403 0.2584 -0.2286 31129TIP3 H164286 4.335 1.284 11.438 0.2275 4.2849 0.7445 31129TIP3 H264287 4.187 1.278 11.410 0.5606 -0.2465 -0.8713 31130TIP3 OH264288 11.535 5.901 2.678 -0.0413 -0.1450 -0.1323 31130TIP3 H164289 11.620 5.932 2.710 0.8744 -0.0636 -2.4288 31130TIP3 H264290 11.475 5.973 2.695 0.8023 0.6199 -0.2886 31131TIP3 OH264291 10.705 9.173 3.168 0.1826 0.2435 -0.1515 31131TIP3 H164292 10.683 9.260 3.136 0.9861 0.5011 -0.0242 31131TIP3 H264293 10.786 9.185 3.217 0.8500 -0.7354 -0.9627 31132TIP3 OH264294 0.884 6.441 1.119 0.3901 -0.0564 0.0863 31132TIP3 H164295 0.842 6.495 1.187 -0.7248 0.1564 -0.7472 31132TIP3 H264296 0.970 6.481 1.106 -0.1026 1.0316 0.0672 31133TIP3 OH264297 6.616 1.531 14.646 -0.3536 -0.0801 0.4654 31133TIP3 H164298 6.620 1.579 14.563 0.2968 -0.8482 0.0346 31133TIP3 H264299 6.645 1.594 14.712 2.1378 -0.3225 -0.3000 31134TIP3 OH264300 9.746 5.449 11.866 0.2662 -0.2008 -0.2400 31134TIP3 H164301 9.676 5.488 11.918 -1.3761 -0.1979 -2.3381 31134TIP3 H264302 9.809 5.520 11.853 -0.8008 0.6626 -0.7848 31135TIP3 OH264303 5.437 7.964 0.767 0.1374 0.1043 0.3320 31135TIP3 H164304 5.438 7.898 0.836 0.9293 -0.2292 0.0155 31135TIP3 H264305 5.345 7.988 0.758 0.0872 0.7649 2.0783 31136TIP3 OH264306 1.279 5.159 5.578 0.4639 0.5557 -0.3077 31136TIP3 H164307 1.260 5.253 5.573 0.5829 0.5527 -1.0114 31136TIP3 H264308 1.368 5.151 5.543 1.3624 0.4284 1.8605 31137TIP3 OH264309 2.460 4.530 3.798 -0.4659 0.0685 0.3265 31137TIP3 H164310 2.460 4.523 3.702 -1.8449 -1.6398 0.4026 31137TIP3 H264311 2.416 4.613 3.816 -1.0207 -0.0261 -0.5085 31138TIP3 OH264312 10.659 5.243 3.341 -0.5229 -0.3556 -0.4735 31138TIP3 H164313 10.714 5.223 3.265 -1.2476 -1.8351 -0.6478 31138TIP3 H264314 10.577 5.274 3.302 -0.5434 -0.1578 -0.2698 31139TIP3 OH264315 0.481 2.015 10.899 0.4053 0.2566 -0.8061 31139TIP3 H164316 0.544 2.025 10.971 0.1351 0.2437 -0.5647 31139TIP3 H264317 0.468 2.104 10.866 -2.0580 0.8598 1.3895 31140TIP3 OH264318 4.709 11.259 0.696 -0.6325 -0.5781 0.1742 31140TIP3 H164319 4.797 11.262 0.659 -0.6203 -0.9297 0.1699 31140TIP3 H264320 4.659 11.203 0.637 -1.2945 0.8765 -0.7094 31141TIP3 OH264321 4.523 3.109 15.090 0.4386 -0.3019 -0.2611 31141TIP3 H164322 4.563 3.179 15.142 0.5161 1.3572 -2.4522 31141TIP3 H264323 4.442 3.146 15.057 -0.1019 -1.6709 -0.5360 31142TIP3 OH264324 9.456 9.270 13.664 0.0869 -0.0045 0.0052 31142TIP3 H164325 9.402 9.198 13.697 -0.9250 -0.6636 -2.7617 31142TIP3 H264326 9.404 9.348 13.682 -0.3422 -0.3197 0.1648 31143TIP3 OH264327 5.692 2.983 1.911 0.0618 0.5442 0.4786 31143TIP3 H164328 5.770 3.031 1.939 0.0665 0.3156 0.8736 31143TIP3 H264329 5.632 3.051 1.881 1.1437 0.5947 -1.7231 31144TIP3 OH264330 2.051 6.555 14.168 -0.2410 -0.6320 -0.2828 31144TIP3 H164331 2.028 6.463 14.158 -1.0532 -0.6423 1.3521 31144TIP3 H264332 2.146 6.556 14.177 -0.3700 -1.5158 1.4600 31145TIP3 OH264333 10.766 5.206 15.101 -0.1143 -0.0348 -0.0039 31145TIP3 H164334 10.766 5.251 15.016 3.0064 2.2110 1.0212 31145TIP3 H264335 10.742 5.273 15.164 0.6269 -0.8428 1.1837 31146TIP3 OH264336 0.581 11.156 3.578 0.0197 0.4210 0.7363 31146TIP3 H164337 0.562 11.063 3.588 1.5281 0.0779 0.6028 31146TIP3 H264338 0.535 11.182 3.498 2.1658 -1.0199 -1.1003 31147TIP3 OH264339 7.382 11.994 1.772 -0.2686 -0.2504 0.1529 31147TIP3 H164340 7.309 12.045 1.737 0.2717 1.7857 1.8248 31147TIP3 H264341 7.460 12.037 1.737 0.1928 -1.0736 0.1403 31148TIP3 OH264342 5.497 5.495 12.497 0.7998 -0.4744 -0.0144 31148TIP3 H164343 5.548 5.502 12.416 3.5841 1.9175 1.7020 31148TIP3 H264344 5.442 5.573 12.497 -0.2222 -1.1809 -0.1863 31149TIP3 OH264345 4.136 2.413 10.181 0.4173 0.6928 0.2868 31149TIP3 H164346 4.191 2.436 10.256 0.3152 -0.2600 0.6763 31149TIP3 H264347 4.180 2.451 10.106 0.2946 2.0470 0.8690 31150TIP3 OH264348 0.790 10.783 4.473 0.9257 0.6249 -0.0234 31150TIP3 H164349 0.863 10.739 4.429 0.0043 -0.0696 -0.9153 31150TIP3 H264350 0.831 10.833 4.544 2.3834 1.2615 -1.2712 31151TIP3 OH264351 11.059 10.030 2.447 -0.6212 0.6877 -0.6138 31151TIP3 H164352 11.105 9.948 2.468 -0.4349 1.0677 0.5289 31151TIP3 H264353 11.129 10.095 2.440 -0.8731 1.0121 -0.1629 31152TIP3 OH264354 6.067 0.554 1.070 0.3234 0.5797 -0.6631 31152TIP3 H164355 6.003 0.485 1.053 0.2834 0.7244 -1.0919 31152TIP3 H264356 6.119 0.560 0.990 0.7683 0.5803 -0.3814 31153TIP3 OH264357 8.894 2.833 3.359 -0.5507 -0.3923 0.0609 31153TIP3 H164358 8.812 2.835 3.310 -0.6936 3.9455 0.0887 31153TIP3 H264359 8.957 2.878 3.302 0.9696 -0.7917 1.3336 31154TIP3 OH264360 5.473 3.742 9.701 -0.7029 0.4986 0.2337 31154TIP3 H164361 5.457 3.651 9.676 1.2762 0.2385 -0.2658 31154TIP3 H264362 5.395 3.767 9.751 -1.7797 -1.1031 -0.5488 31155TIP3 OH264363 1.532 6.245 14.019 0.4285 0.1536 -0.6943 31155TIP3 H164364 1.555 6.328 14.061 -1.2449 0.3639 -0.1074 31155TIP3 H264365 1.579 6.178 14.070 -0.3550 0.5371 0.5885 31156TIP3 OH264366 6.658 4.190 4.040 -0.0621 -0.0021 0.1061 31156TIP3 H164367 6.664 4.113 3.983 -0.4280 -0.0067 0.0732 31156TIP3 H264368 6.667 4.265 3.981 1.0878 -0.0178 0.2310 31157TIP3 OH264369 3.655 8.337 14.063 0.1036 0.2949 -0.2356 31157TIP3 H164370 3.672 8.411 14.004 -0.8078 0.2205 -0.6125 31157TIP3 H264371 3.561 8.320 14.053 0.6384 -2.3869 -1.9571 31158TIP3 OH264372 0.865 5.323 12.367 -0.1668 -0.1578 0.3243 31158TIP3 H164373 0.777 5.359 12.354 0.4139 0.7064 -1.7046 31158TIP3 H264374 0.851 5.229 12.372 -1.5207 0.0955 3.6805 31159TIP3 OH264375 9.610 3.119 4.401 0.0203 0.1343 0.0013 31159TIP3 H164376 9.617 3.036 4.355 -0.1999 1.2803 -2.2013 31159TIP3 H264377 9.596 3.094 4.493 -0.7952 -2.2368 -0.6989 31160TIP3 OH264378 8.187 1.938 12.994 0.5938 -0.2464 -0.0288 31160TIP3 H164379 8.188 1.925 13.089 0.8994 -0.8620 -0.1129 31160TIP3 H264380 8.100 1.974 12.976 0.1527 -1.0760 0.3695 31161TIP3 OH264381 10.016 1.721 13.228 -0.2275 -0.2792 -0.2178 31161TIP3 H164382 10.071 1.797 13.208 1.0476 -0.2202 2.9008 31161TIP3 H264383 10.067 1.645 13.201 0.0325 -0.1237 -0.1636 31162TIP3 OH264384 10.827 7.371 10.689 -0.2770 -0.9124 -0.6244 31162TIP3 H164385 10.743 7.366 10.642 -1.6966 3.4285 1.0161 31162TIP3 H264386 10.875 7.442 10.646 0.4828 -0.1472 1.3630 31163TIP3 OH264387 10.068 3.081 11.492 0.1406 0.6688 0.1577 31163TIP3 H164388 10.033 3.043 11.572 -0.7421 0.5326 -0.2807 31163TIP3 H264389 10.136 3.142 11.522 0.7542 -0.3602 0.9288 31164TIP3 OH264390 9.521 9.646 2.836 0.5679 0.0542 0.2384 31164TIP3 H164391 9.471 9.600 2.905 0.1487 1.0466 0.6071 31164TIP3 H264392 9.599 9.592 2.825 0.3356 -0.4814 1.0269 31165TIP3 OH264393 10.926 7.502 0.749 0.0300 -0.0965 0.2596 31165TIP3 H164394 10.868 7.542 0.684 2.4426 1.1971 -1.2407 31165TIP3 H264395 10.901 7.410 0.749 -0.5615 -0.0049 -1.9819 31166TIP3 OH264396 10.368 2.952 4.497 -0.1509 -0.1124 0.2206 31166TIP3 H164397 10.398 2.882 4.439 -2.6924 0.7669 -2.3568 31166TIP3 H264398 10.393 2.922 4.584 0.7473 -3.2089 -0.9485 31167TIP3 OH264399 10.260 3.875 0.383 -0.2621 -0.2834 0.6893 31167TIP3 H164400 10.237 3.796 0.433 1.2932 -0.8625 0.5302 31167TIP3 H264401 10.220 3.861 0.297 -2.0884 0.2595 1.3906 31168TIP3 OH264402 1.859 7.310 1.882 0.3069 0.3690 -0.8357 31168TIP3 H164403 1.876 7.218 1.862 -1.8763 -0.2231 -0.2717 31168TIP3 H264404 1.936 7.338 1.932 -0.6311 -2.4020 2.6086 31169TIP3 OH264405 8.793 1.320 12.631 -0.0657 0.0289 -0.4751 31169TIP3 H164406 8.772 1.228 12.615 -0.8100 -0.0554 0.7720 31169TIP3 H264407 8.886 1.328 12.609 -0.6512 -0.3016 -3.3952 31170TIP3 OH264408 5.460 4.157 2.953 0.3477 0.3852 -0.0777 31170TIP3 H164409 5.432 4.139 3.043 0.2131 -3.3894 -0.7131 31170TIP3 H264410 5.554 4.174 2.959 0.8635 -2.3219 0.6270 31171TIP3 OH264411 7.558 0.019 13.736 0.8231 0.1601 0.3835 31171TIP3 H164412 7.606 0.099 13.712 -0.3116 -0.0398 -3.1224 31171TIP3 H264413 7.490 0.050 13.796 2.5521 1.1872 1.8887 31172TIP3 OH264414 2.926 8.786 4.545 -0.2148 0.3510 0.1792 31172TIP3 H164415 2.990 8.717 4.526 -1.0083 0.3060 -2.8517 31172TIP3 H264416 2.973 8.868 4.528 -0.9474 0.3091 -2.5986 31173TIP3 OH264417 2.054 10.756 13.337 1.3222 0.5852 -0.1770 31173TIP3 H164418 2.130 10.703 13.360 1.4567 1.5408 1.8018 31173TIP3 H264419 2.038 10.810 13.415 -0.6802 1.2272 -0.9701 31174TIP3 OH264420 9.518 2.327 5.539 -0.4463 -0.2639 0.5510 31174TIP3 H164421 9.440 2.303 5.490 0.0453 -0.3290 -0.2218 31174TIP3 H264422 9.512 2.422 5.549 -1.6473 -0.4855 2.3122 31175TIP3 OH264423 11.083 9.718 3.408 -0.4063 -0.1746 0.0511 31175TIP3 H164424 11.067 9.625 3.391 -1.2801 -0.2918 1.3498 31175TIP3 H264425 11.073 9.760 3.323 -0.5581 -1.1997 -0.4548 31176TIP3 OH264426 4.718 9.731 1.637 -0.0425 -0.1693 0.1793 31176TIP3 H164427 4.807 9.723 1.673 0.2232 0.6996 -0.2299 31176TIP3 H264428 4.708 9.655 1.580 0.5446 -0.1397 0.0268 31177TIP3 OH264429 6.344 0.621 2.699 0.2551 0.1113 -0.5854 31177TIP3 H164430 6.308 0.666 2.775 -1.1700 -3.1947 0.9086 31177TIP3 H264431 6.439 0.618 2.716 -0.0479 -0.6483 1.1851 31178TIP3 OH264432 7.797 0.058 1.820 -0.2353 0.3500 0.2129 31178TIP3 H164433 7.839 0.096 1.897 -0.8778 1.2961 0.1202 31178TIP3 H264434 7.847 0.091 1.745 -0.0153 -0.0276 0.1927 31179TIP3 OH264435 5.724 2.902 10.000 -0.0086 -0.6538 0.5350 31179TIP3 H164436 5.815 2.932 10.001 -0.1454 -0.1513 -0.5334 31179TIP3 H264437 5.728 2.810 9.974 0.1229 -0.2605 -0.9057 31180TIP3 OH264438 3.020 8.124 12.519 -0.0148 0.1274 0.2684 31180TIP3 H164439 3.033 8.187 12.590 1.2220 1.3736 -1.0060 31180TIP3 H264440 2.927 8.100 12.526 -1.1134 3.6288 -0.3576 31181TIP3 OH264441 2.908 11.866 5.289 -0.0089 0.2810 0.1973 31181TIP3 H164442 2.871 11.949 5.259 -1.4404 -0.1785 0.6270 31181TIP3 H264443 2.877 11.857 5.379 0.9716 -0.2492 0.4978 31182TIP3 OH264444 0.460 1.137 14.906 -0.2101 0.0050 0.3298 31182TIP3 H164445 0.457 1.047 14.871 0.8847 -0.4860 1.4314 31182TIP3 H264446 0.396 1.185 14.853 -2.0376 -1.7952 0.7686 31183TIP3 OH264447 11.347 7.511 12.263 0.5892 -0.4616 0.1502 31183TIP3 H164448 11.284 7.524 12.334 -0.3017 -1.9057 -0.3297 31183TIP3 H264449 11.420 7.463 12.304 2.0048 2.1887 0.9746 31184TIP3 OH264450 10.922 5.882 2.047 0.1676 -0.0438 -0.3596 31184TIP3 H164451 10.983 5.812 2.024 -1.1427 -1.7737 1.2131 31184TIP3 H264452 10.960 5.923 2.124 1.6797 2.0676 -2.0821 31185TIP3 OH264453 1.068 1.870 15.092 0.4704 -0.7411 -0.3610 31185TIP3 H164454 1.018 1.949 15.110 2.4456 1.1029 -2.3230 31185TIP3 H264455 1.150 1.882 15.141 0.2327 -2.3294 0.4995 31186TIP3 OH264456 4.929 5.027 12.467 -0.0876 -0.2478 0.2988 31186TIP3 H164457 5.024 5.036 12.470 -0.1762 0.5327 1.6836 31186TIP3 H264458 4.896 5.116 12.481 -1.0308 -0.6129 0.5064 31187TIP3 OH264459 10.024 11.836 14.680 -0.1517 0.0626 0.3304 31187TIP3 H164460 9.950 11.886 14.713 -1.0493 -0.5975 -0.5982 31187TIP3 H264461 10.063 11.892 14.613 0.4593 0.5822 1.1079 31188TIP3 OH264462 4.876 9.359 12.214 0.0634 -0.4478 0.5285 31188TIP3 H164463 4.844 9.449 12.220 0.8054 -0.1853 0.6081 31188TIP3 H264464 4.797 9.305 12.224 -0.3753 0.1887 0.5550 31189TIP3 OH264465 11.911 3.642 2.111 -0.0639 0.3700 -0.0280 31189TIP3 H164466 11.951 3.577 2.053 0.9043 2.6316 -2.0429 31189TIP3 H264467 11.895 3.594 2.192 0.1649 -2.4844 -1.5345 31190TIP3 OH264468 11.133 1.068 3.634 -0.1379 -0.7143 0.0487 31190TIP3 H164469 11.173 1.091 3.718 -1.0225 -1.1430 0.6045 31190TIP3 H264470 11.117 1.151 3.590 0.8691 -0.5119 0.0362 31191TIP3 OH264471 5.801 10.735 1.037 -0.3577 0.0424 0.1787 31191TIP3 H164472 5.823 10.647 1.068 -1.6650 -0.8876 -1.3524 31191TIP3 H264473 5.707 10.743 1.052 -0.9856 -0.2998 -2.8854 31192TIP3 OH264474 3.956 1.849 12.359 -0.3678 -0.0781 0.1995 31192TIP3 H164475 3.932 1.897 12.439 0.3160 1.7069 -0.6206 31192TIP3 H264476 4.025 1.789 12.387 0.0041 0.6678 0.9343 31193TIP3 OH264477 2.470 11.322 0.305 0.3185 -0.0164 0.3888 31193TIP3 H164478 2.404 11.271 0.258 -1.4239 1.1340 1.4783 31193TIP3 H264479 2.474 11.282 0.392 1.8382 -0.6845 0.0588 31194TIP3 OH264480 4.354 4.853 2.684 0.6312 0.4255 -0.5278 31194TIP3 H164481 4.293 4.798 2.732 1.7982 -1.2257 -0.8678 31194TIP3 H264482 4.336 4.834 2.592 0.7041 1.0067 -0.6682 31195TIP3 OH264483 1.191 9.872 3.601 -0.4346 -0.0947 -0.0287 31195TIP3 H164484 1.124 9.838 3.543 -0.6712 1.0614 -0.4560 31195TIP3 H264485 1.152 9.869 3.688 -2.2356 3.2394 -0.5691 31196TIP3 OH264486 11.046 10.736 3.575 0.5074 -0.1720 -0.1877 31196TIP3 H164487 11.085 10.651 3.556 -0.3837 -0.5256 -0.5216 31196TIP3 H264488 10.953 10.717 3.589 0.8343 0.1651 3.6032 31197TIP3 OH264489 7.105 0.078 9.442 0.2891 0.1468 -0.5524 31197TIP3 H164490 7.115 0.143 9.373 0.2604 0.2905 -0.4220 31197TIP3 H264491 7.051 0.009 9.403 -1.8211 1.3436 0.0646 31198TIP3 OH264492 8.773 5.642 4.181 0.8259 -0.6383 0.2276 31198TIP3 H164493 8.812 5.565 4.222 2.7403 -0.3478 -0.9503 31198TIP3 H264494 8.767 5.619 4.088 0.8762 0.4102 -0.0458 31199TIP3 OH264495 0.322 5.162 14.194 0.0070 -0.3460 0.3664 31199TIP3 H164496 0.247 5.144 14.250 -0.2371 -0.8952 -0.1230 31199TIP3 H264497 0.359 5.244 14.228 -1.2960 0.3815 0.1033 31200TIP3 OH264498 3.736 8.779 5.421 0.5364 -0.1356 -0.1340 31200TIP3 H164499 3.784 8.825 5.490 -1.6205 1.9045 0.1643 31200TIP3 H264500 3.685 8.849 5.378 0.1297 -1.6979 -2.3351 31201TIP3 OH264501 4.172 3.806 13.429 -0.3280 -0.1613 -0.1432 31201TIP3 H164502 4.128 3.792 13.513 -0.2408 0.6642 0.0587 31201TIP3 H264503 4.160 3.725 13.381 -0.2144 -0.7265 0.7481 31202TIP3 OH264504 9.517 6.368 11.473 -0.3307 -0.3308 -0.1370 31202TIP3 H164505 9.557 6.435 11.418 0.4161 -0.2746 0.4564 31202TIP3 H264506 9.505 6.293 11.415 -2.1906 0.6430 -1.1031 31203TIP3 OH264507 5.588 9.550 12.810 -0.1880 -0.2387 0.0514 31203TIP3 H164508 5.673 9.551 12.767 -0.3454 -0.5127 -0.2694 31203TIP3 H264509 5.525 9.566 12.740 -0.7154 -3.7825 -0.4357 31204TIP3 OH264510 7.643 2.087 15.109 -0.1336 0.9123 0.0874 31204TIP3 H164511 7.651 2.119 15.199 -1.8106 -0.2607 0.6914 31204TIP3 H264512 7.556 2.048 15.105 1.0438 -1.8276 -1.1594 31205TIP3 OH264513 5.044 1.580 4.135 0.1575 0.4597 -0.1370 31205TIP3 H164514 5.121 1.526 4.154 0.2216 0.5177 -0.2269 31205TIP3 H264515 4.979 1.518 4.102 0.1913 0.4202 -0.1306 31206TIP3 OH264516 7.558 3.950 14.815 -0.0203 -0.1522 0.3959 31206TIP3 H164517 7.565 3.855 14.823 0.5586 0.0163 2.3852 31206TIP3 H264518 7.484 3.973 14.871 0.6707 0.6879 0.9837 31207TIP3 OH264519 0.467 6.354 15.432 0.3165 0.9541 -0.0692 31207TIP3 H164520 0.419 6.382 15.354 0.0679 1.8039 0.3769 31207TIP3 H264521 0.469 6.258 15.426 0.0527 0.9988 -0.9694 31208TIP3 OH264522 10.305 5.680 13.092 -0.1697 0.3248 -0.0739 31208TIP3 H164523 10.257 5.763 13.087 -1.2636 -0.2675 0.2021 31208TIP3 H264524 10.273 5.630 13.017 -0.5991 -0.3854 0.5665 31209TIP3 OH264525 10.099 0.099 0.555 -0.1178 -0.2249 0.1460 31209TIP3 H164526 10.041 0.070 0.625 0.2083 -0.5876 0.2737 31209TIP3 H264527 10.057 0.070 0.475 -0.1609 -0.4049 0.2330 31210TIP3 OH264528 5.799 1.731 12.044 -0.0806 -0.2226 0.4361 31210TIP3 H164529 5.746 1.749 11.967 -1.3946 -1.9996 0.8435 31210TIP3 H264530 5.814 1.637 12.041 -0.0139 -0.3071 2.2201 31211TIP3 OH264531 4.255 11.081 0.217 0.1463 0.2252 -0.4343 31211TIP3 H164532 4.283 11.012 0.276 -0.1029 -0.8391 -1.5209 31211TIP3 H264533 4.195 11.135 0.269 2.4906 1.3458 1.3087 31212TIP3 OH264534 2.331 7.318 11.558 -0.9089 -0.1642 -0.0878 31212TIP3 H164535 2.422 7.295 11.580 -1.1157 -0.3671 0.5673 31212TIP3 H264536 2.283 7.235 11.564 -1.4274 0.2043 1.0864 31213TIP3 OH264537 12.102 1.198 10.961 0.5222 0.2174 -0.0203 31213TIP3 H164538 0.016 1.201 11.048 0.9472 -1.4243 -0.1096 31213TIP3 H264539 12.018 1.244 10.969 -0.3906 -1.5823 1.7820 31214TIP3 OH264540 9.974 6.993 15.412 0.4794 0.6007 -0.4449 31214TIP3 H164541 9.925 7.022 0.029 -3.7626 0.0339 -2.6315 31214TIP3 H264542 9.998 7.075 15.368 -0.5549 0.9259 -0.4374 31215TIP3 OH264543 5.113 3.897 3.197 -0.0754 -0.3110 -0.0719 31215TIP3 H164544 5.047 3.837 3.163 0.0908 0.6131 -2.2289 31215TIP3 H264545 5.114 3.969 3.134 0.1991 1.6647 2.0558 31216TIP3 OH264546 10.076 7.678 2.828 0.3732 -0.3033 -0.3823 31216TIP3 H164547 10.156 7.703 2.875 0.6301 0.8563 -1.3839 31216TIP3 H264548 10.006 7.727 2.872 0.4380 -0.1462 -0.4532 31217TIP3 OH264549 8.745 9.399 10.797 0.0859 0.4916 0.3858 31217TIP3 H164550 8.671 9.423 10.742 0.8815 0.9920 -0.4935 31217TIP3 H264551 8.822 9.420 10.745 0.8563 -0.2565 1.1769 31218TIP3 OH264552 9.649 2.028 9.200 0.6950 0.0768 0.1215 31218TIP3 H164553 9.613 2.105 9.156 -0.1679 -0.6555 -0.4892 31218TIP3 H264554 9.744 2.036 9.190 0.6545 1.3442 0.5677 31219TIP3 OH264555 11.209 7.818 1.607 -0.2577 -0.0069 -0.3732 31219TIP3 H164556 11.257 7.861 1.536 0.5595 -0.3802 -0.0544 31219TIP3 H264557 11.169 7.889 1.656 0.3778 0.3357 -0.3479 31220TIP3 OH264558 9.306 12.031 4.480 0.4325 -0.1654 -0.9928 31220TIP3 H164559 9.390 11.989 4.493 0.8220 1.3003 2.2859 31220TIP3 H264560 9.300 12.096 4.550 -2.1128 1.9717 -2.9518 31221TIP3 OH264561 7.361 7.969 10.949 -1.0467 -0.1235 -0.4034 31221TIP3 H164562 7.414 8.037 10.907 0.2180 -0.6293 0.3170 31221TIP3 H264563 7.275 8.008 10.959 -0.5173 1.1296 -0.6028 31222TIP3 OH264564 10.916 10.702 12.570 -0.4695 0.0669 -0.3242 31222TIP3 H164565 10.896 10.610 12.582 0.4648 -0.0179 0.8149 31222TIP3 H264566 10.979 10.722 12.639 0.8222 1.0743 -1.7199 31223TIP3 OH264567 2.415 10.124 13.783 -0.0372 -0.2581 0.4055 31223TIP3 H164568 2.396 10.069 13.859 -0.7344 -1.4664 -0.5896 31223TIP3 H264569 2.353 10.196 13.788 0.0769 -0.2028 1.0918 31224TIP3 OH264570 9.416 2.988 12.068 0.0138 0.3465 0.4637 31224TIP3 H164571 9.473 2.938 12.127 0.9681 2.1125 1.1166 31224TIP3 H264572 9.330 2.948 12.079 0.6001 -0.7372 1.4140 31225TIP3 OH264573 4.084 10.853 0.091 0.0348 -0.1119 -0.4525 31225TIP3 H164574 4.087 10.929 0.032 2.2915 1.0988 1.0906 31225TIP3 H264575 4.176 10.833 0.109 -0.5639 -1.4307 1.4123 31226TIP3 OH264576 4.760 6.876 11.615 0.3146 -0.3616 -0.1494 31226TIP3 H164577 4.672 6.912 11.601 0.3244 -0.8607 -1.6662 31226TIP3 H264578 4.746 6.782 11.629 0.6885 -0.6610 -1.6913 31227TIP3 OH264579 6.164 3.725 15.374 -0.2715 -0.1401 0.4473 31227TIP3 H164580 6.253 3.720 15.338 -0.7234 0.4273 -0.8186 31227TIP3 H264581 6.138 3.816 15.359 -1.6689 -0.6948 -0.7637 31228TIP3 OH264582 0.758 11.939 1.312 -0.3683 0.8046 0.2979 31228TIP3 H164583 0.675 11.898 1.338 1.3035 -3.1972 0.1203 31228TIP3 H264584 0.793 11.976 1.393 -1.2480 0.3311 0.9124 31229TIP3 OH264585 1.784 3.919 4.026 -0.1752 0.4638 -0.0957 31229TIP3 H164586 1.770 3.930 4.120 -1.6420 -0.1624 -0.2128 31229TIP3 H264587 1.832 3.836 4.019 1.3551 1.2881 0.1603 31230TIP3 OH264588 0.413 11.180 13.914 -0.1317 0.2717 0.3004 31230TIP3 H164589 0.406 11.268 13.952 1.4143 -0.4394 2.4277 31230TIP3 H264590 0.505 11.173 13.888 -0.4579 -0.4155 -0.7169 31231TIP3 OH264591 6.284 3.085 4.189 0.1227 0.1085 0.3673 31231TIP3 H164592 6.322 3.031 4.120 -0.4094 -0.1763 0.2884 31231TIP3 H264593 6.222 3.027 4.234 0.0598 0.4493 0.7300 31232TIP3 OH264594 0.580 7.758 10.908 -0.1677 0.5758 0.9814 31232TIP3 H164595 0.499 7.755 10.958 -0.1125 0.1338 1.0556 31232TIP3 H264596 0.596 7.666 10.884 0.7453 0.5333 1.6814 31233TIP3 OH264597 3.562 0.771 3.018 0.3385 -0.4508 0.3898 31233TIP3 H164598 3.592 0.738 3.103 0.0800 0.7673 0.9676 31233TIP3 H264599 3.620 0.729 2.954 1.0811 -0.7291 1.2283 31234TIP3 OH264600 10.350 10.661 4.212 0.2566 0.1396 -0.0690 31234TIP3 H164601 10.375 10.753 4.209 -0.4602 0.3451 -3.2711 31234TIP3 H264602 10.264 10.661 4.254 1.1504 0.6249 1.8439 31235TIP3 OH264603 11.524 1.702 5.510 0.4083 0.1910 -0.0622 31235TIP3 H164604 11.514 1.708 5.415 3.5154 0.8729 -0.4657 31235TIP3 H264605 11.496 1.613 5.531 -2.3949 0.6897 -1.1928 31236TIP3 OH264606 10.460 6.463 2.804 0.7236 -0.5078 0.0123 31236TIP3 H164607 10.462 6.532 2.738 1.4675 0.7518 1.2977 31236TIP3 H264608 10.548 6.425 2.802 1.2565 0.5958 1.3221 31237TIP3 OH264609 4.145 5.468 4.598 0.1033 0.1883 -0.5673 31237TIP3 H164610 4.131 5.519 4.519 -0.6554 0.4609 -0.2721 31237TIP3 H264611 4.156 5.533 4.667 -1.6251 0.0129 -0.0544 31238TIP3 OH264612 7.574 11.068 0.667 0.3972 0.4360 -0.2371 31238TIP3 H164613 7.507 11.003 0.646 -0.0224 1.0666 -0.8946 31238TIP3 H264614 7.655 11.017 0.675 -0.1444 -0.3234 0.5242 31239TIP3 OH264615 11.059 6.962 2.562 -0.2543 -0.1530 -0.4039 31239TIP3 H164616 11.120 7.024 2.601 -0.6864 -0.4296 0.7721 31239TIP3 H264617 11.112 6.885 2.543 0.2542 0.4893 -1.7361 31240TIP3 OH264618 2.737 6.566 11.634 0.5042 0.5316 0.2522 31240TIP3 H164619 2.727 6.642 11.692 -0.5351 -0.0246 0.8406 31240TIP3 H264620 2.779 6.500 11.689 -2.7473 -0.8818 1.2989 31241TIP3 OH264621 7.603 9.722 15.412 -0.4889 0.2063 -0.4950 31241TIP3 H164622 7.584 9.792 15.349 -0.9560 -1.1601 -1.9471 31241TIP3 H264623 7.530 9.661 15.401 0.0457 -0.6379 0.5408 31242TIP3 OH264624 9.597 11.550 11.045 -0.0936 -0.3856 0.3105 31242TIP3 H164625 9.571 11.499 11.121 0.6119 -0.4118 0.5397 31242TIP3 H264626 9.543 11.516 10.974 -2.2482 1.0219 1.1842 31243TIP3 OH264627 9.543 8.882 4.772 -0.5004 -0.0300 -0.5741 31243TIP3 H164628 9.592 8.807 4.804 -1.0998 -0.0843 0.2389 31243TIP3 H264629 9.592 8.911 4.694 1.1295 0.2412 0.5006 31244TIP3 OH264630 7.710 0.385 2.538 -0.1869 0.3521 -0.1844 31244TIP3 H164631 7.698 0.339 2.621 0.5463 0.7317 0.1387 31244TIP3 H264632 7.631 0.365 2.488 0.2783 -1.6073 -0.2225 31245TIP3 OH264633 1.075 9.780 13.447 -0.0678 -0.5474 -0.1010 31245TIP3 H164634 1.129 9.831 13.508 0.5449 -1.0236 -0.2350 31245TIP3 H264635 1.117 9.694 13.444 -0.5457 -0.7713 -0.6012 31246TIP3 OH264636 9.391 6.019 11.760 0.2633 0.2510 0.2457 31246TIP3 H164637 9.362 6.095 11.811 -0.0451 1.6833 -1.9102 31246TIP3 H264638 9.379 6.046 11.669 0.9679 -2.1001 -0.6122 31247TIP3 OH264639 2.825 8.163 5.847 0.4376 -0.2026 0.0789 31247TIP3 H164640 2.752 8.196 5.795 -1.5752 0.4500 3.1165 31247TIP3 H264641 2.860 8.240 5.890 -0.6875 -1.1486 2.8826 31248TIP3 OH264642 1.893 0.896 6.301 -0.0616 -0.2013 -0.3992 31248TIP3 H164643 1.919 0.976 6.254 -1.6361 0.4713 -0.1962 31248TIP3 H264644 1.850 0.842 6.234 -0.9890 0.1114 -0.0678 31249TIP3 OH264645 6.647 1.710 0.937 0.1987 0.0563 0.0614 31249TIP3 H164646 6.719 1.702 0.875 0.3712 -0.7665 0.3512 31249TIP3 H264647 6.644 1.625 0.981 -0.9476 0.0715 0.0496 31250TIP3 OH264648 9.372 10.911 0.420 -0.2467 0.1077 0.4770 31250TIP3 H164649 9.358 10.903 0.325 -1.1831 0.4785 0.5741 31250TIP3 H264650 9.322 10.988 0.445 -0.8261 -0.5593 1.4305 31251TIP3 OH264651 6.260 8.832 11.576 0.2976 -0.2524 0.1303 31251TIP3 H164652 6.198 8.840 11.504 0.6315 0.1767 -0.1174 31251TIP3 H264653 6.215 8.872 11.651 -0.1259 -0.8774 0.2118 31252TIP3 OH264654 9.143 6.585 12.887 -0.2586 -0.5537 0.1444 31252TIP3 H164655 9.219 6.601 12.832 -1.0962 -0.3091 -0.9728 31252TIP3 H264656 9.179 6.561 12.973 1.0876 -1.7921 -0.7364 31253TIP3 OH264657 3.718 3.361 13.126 0.1182 -0.3800 -0.1236 31253TIP3 H164658 3.702 3.270 13.152 -0.4989 -0.1992 0.1691 31253TIP3 H264659 3.786 3.356 13.060 -0.1009 -1.0826 -0.3025 31254TIP3 OH264660 3.619 0.556 14.113 -0.5974 0.9479 -0.2616 31254TIP3 H164661 3.591 0.578 14.024 1.8875 1.1171 -1.0685 31254TIP3 H264662 3.650 0.639 14.149 0.4262 0.4884 -0.0482 31255TIP3 OH264663 11.938 12.066 3.956 0.2104 -0.1593 -0.4648 31255TIP3 H164664 12.006 12.101 3.899 0.9529 2.3309 1.7486 31255TIP3 H264665 11.857 12.078 3.906 0.5896 3.7239 -0.4248 31256TIP3 OH264666 7.839 9.600 3.596 0.2397 -0.1727 -0.3710 31256TIP3 H164667 7.926 9.576 3.562 0.8165 0.4105 0.6348 31256TIP3 H264668 7.854 9.683 3.641 -1.4226 1.4528 -2.6061 31257TIP3 OH264669 10.223 5.589 10.781 0.3682 0.3234 -0.2563 31257TIP3 H164670 10.202 5.500 10.755 -0.2659 0.5329 -0.4714 31257TIP3 H264671 10.314 5.601 10.753 0.2865 -0.0739 -0.7086 31258TIP3 OH264672 7.684 0.574 12.505 0.6524 -0.2356 -0.8097 31258TIP3 H164673 7.656 0.504 12.446 -0.6184 -0.9444 0.5608 31258TIP3 H264674 7.703 0.648 12.447 -1.2833 -0.6547 -2.0601 31259TIP3 OH264675 0.933 5.950 2.818 0.2799 0.3992 0.3118 31259TIP3 H164676 0.846 5.952 2.780 -0.5576 0.2429 2.1248 31259TIP3 H264677 0.973 6.034 2.791 -0.8965 1.0375 0.5111 31260TIP3 OH264678 4.663 9.842 14.723 0.6000 -0.2593 0.0606 31260TIP3 H164679 4.652 9.757 14.680 1.6313 -0.0926 -0.5670 31260TIP3 H264680 4.649 9.824 14.816 -2.8343 -0.4169 -0.3684 31261TIP3 OH264681 5.926 3.027 10.125 -0.9775 0.1513 -0.1368 31261TIP3 H164682 5.937 2.955 10.187 -0.8883 -1.2521 -1.7244 31261TIP3 H264683 5.974 3.100 10.164 -1.5046 -0.4618 1.7541 31262TIP3 OH264684 9.269 5.754 11.707 0.2767 -0.1521 0.3336 31262TIP3 H164685 9.302 5.826 11.761 1.3615 -0.9101 0.7218 31262TIP3 H264686 9.333 5.684 11.719 0.9585 -0.1279 -2.5055 31263TIP3 OH264687 10.671 8.691 5.226 -0.1576 0.2429 0.3066 31263TIP3 H164688 10.599 8.716 5.285 0.3574 0.8773 0.6820 31263TIP3 H264689 10.717 8.773 5.209 0.5062 -0.1667 0.1046 31264TIP3 OH264690 11.390 3.802 10.958 -0.2814 0.0890 -0.4118 31264TIP3 H164691 11.322 3.869 10.953 -2.0637 -1.5722 0.1622 31264TIP3 H264692 11.344 3.720 10.939 1.3699 -1.2210 0.9101 31265TIP3 OH264693 9.635 9.881 4.705 -0.1888 0.0105 0.3621 31265TIP3 H164694 9.696 9.940 4.748 -0.9135 0.4318 0.8220 31265TIP3 H264695 9.571 9.859 4.772 -0.7786 -0.1071 -0.2269 31266TIP3 OH264696 1.049 9.207 14.028 0.1255 0.3549 0.5825 31266TIP3 H164697 0.981 9.150 14.063 0.3289 -0.6695 -0.6242 31266TIP3 H264698 1.008 9.251 13.954 0.8255 -0.4651 -0.3149 31267TIP3 OH264699 8.384 3.252 11.075 0.3656 -0.3633 -0.9346 31267TIP3 H164700 8.304 3.262 11.127 0.9678 -0.4373 0.0234 31267TIP3 H264701 8.410 3.161 11.089 0.5804 -0.3568 -1.3014 31268TIP3 OH264702 7.655 3.747 3.609 0.0338 -0.7798 0.0964 31268TIP3 H164703 7.578 3.796 3.579 0.1871 0.3211 1.3598 31268TIP3 H264704 7.649 3.663 3.564 -3.0594 -1.5681 1.6535 31269TIP3 OH264705 7.134 9.356 14.549 0.6768 0.0112 -0.3783 31269TIP3 H164706 7.213 9.409 14.566 1.6402 -0.6710 -2.4189 31269TIP3 H264707 7.155 9.307 14.469 -0.6747 -2.4687 0.6728 31270TIP3 OH264708 8.212 4.516 9.760 -0.5272 -0.1926 0.3300 31270TIP3 H164709 8.183 4.428 9.783 1.4421 -0.8845 0.4056 31270TIP3 H264710 8.190 4.524 9.667 -1.8427 -0.2657 0.6238 31271TIP3 OH264711 6.482 1.844 10.734 0.0002 0.3148 -0.5162 31271TIP3 H164712 6.485 1.938 10.716 -0.9507 0.2208 -1.2808 31271TIP3 H264713 6.565 1.810 10.702 -0.2377 0.6934 -1.5716 31272TIP3 OH264714 4.307 4.279 12.811 0.3331 -0.2442 0.1261 31272TIP3 H164715 4.279 4.196 12.849 1.4960 -0.7534 -0.0963 31272TIP3 H264716 4.392 4.260 12.772 0.6997 1.0957 0.2361 31273TIP3 OH264717 0.488 9.658 2.422 0.3140 -0.0970 -0.0870 31273TIP3 H164718 0.532 9.688 2.502 0.8123 0.0051 -0.3949 31273TIP3 H264719 0.485 9.562 2.432 0.3702 -0.0840 0.0584 31274TIP3 OH264720 7.041 3.579 9.942 -0.2724 -0.1146 -0.5831 31274TIP3 H164721 7.116 3.521 9.948 0.1037 0.2658 -1.3811 31274TIP3 H264722 6.965 3.523 9.956 0.0353 -0.9710 -2.1543 31275TIP3 OH264723 9.393 2.131 15.140 -0.0586 -0.0344 -0.1835 31275TIP3 H164724 9.412 2.160 15.051 -0.4153 1.0815 0.0995 31275TIP3 H264725 9.394 2.035 15.134 -2.0629 0.0007 -1.8198 31276TIP3 OH264726 3.290 6.924 0.229 -0.2123 0.3078 0.3170 31276TIP3 H164727 3.217 6.950 0.285 0.2598 1.8534 0.2691 31276TIP3 H264728 3.304 6.999 0.172 -0.0689 -0.8779 -1.2592 31277TIP3 OH264729 10.143 10.994 13.454 -0.2016 -0.2485 0.4155 31277TIP3 H164730 10.091 11.062 13.496 0.5845 -0.2583 1.4520 31277TIP3 H264731 10.131 11.008 13.360 1.1989 2.3396 0.5363 31278TIP3 OH264732 1.064 10.747 4.392 -0.3901 -0.5309 1.0403 31278TIP3 H164733 1.142 10.762 4.447 1.0124 -1.3054 -0.6272 31278TIP3 H264734 1.058 10.826 4.338 -0.5328 -0.6515 0.8832 31279TIP3 OH264735 4.634 11.375 0.332 -0.2129 -0.3259 -0.0388 31279TIP3 H164736 4.657 11.283 0.346 0.4850 -0.1766 -0.1542 31279TIP3 H264737 4.716 11.422 0.346 -0.3298 0.1796 -0.9762 31280TIP3 OH264738 9.258 6.648 0.513 -0.1999 -0.1340 -0.5901 31280TIP3 H164739 9.241 6.705 0.438 -0.7458 0.4792 -0.0027 31280TIP3 H264740 9.292 6.707 0.580 -1.7494 -0.3049 0.3835 31281TIP3 OH264741 1.522 2.543 12.783 -0.3784 -0.2700 0.0037 31281TIP3 H164742 1.611 2.542 12.747 -0.7847 0.4935 -1.0777 31281TIP3 H264743 1.466 2.562 12.707 -1.5835 -1.8745 0.4356 31282TIP3 OH264744 10.347 11.247 3.506 -0.0314 -0.2939 -0.3809 31282TIP3 H164745 10.354 11.169 3.451 1.2524 1.2294 -2.5178 31282TIP3 H264746 10.431 11.293 3.495 -1.1704 1.9958 -0.2095 31283TIP3 OH264747 11.337 10.940 13.847 0.0622 -0.2410 0.2672 31283TIP3 H164748 11.269 10.996 13.885 -0.2132 0.6702 -1.5086 31283TIP3 H264749 11.390 10.914 13.923 0.8557 3.2913 1.0951 31284TIP3 OH264750 11.922 7.558 15.092 -0.1113 -0.5770 0.9074 31284TIP3 H164751 11.827 7.549 15.098 -0.3260 1.5490 1.7021 31284TIP3 H264752 11.939 7.649 15.117 2.1092 -0.7880 0.3915 31285TIP3 OH264753 8.767 4.637 2.018 -0.1535 0.4128 -0.0496 31285TIP3 H164754 8.690 4.642 2.075 0.0905 -0.1914 0.3449 31285TIP3 H264755 8.799 4.727 2.012 -0.1502 0.4794 0.8281 31286TIP3 OH264756 9.218 3.729 13.801 -0.1079 0.0070 -0.2556 31286TIP3 H164757 9.152 3.694 13.741 1.9060 -0.7543 -2.1495 31286TIP3 H264758 9.298 3.682 13.779 1.4705 2.0394 0.8095 31287TIP3 OH264759 1.333 2.464 0.095 -0.4140 0.6939 -0.1703 31287TIP3 H164760 1.279 2.450 0.017 -0.5721 0.3673 -0.0034 31287TIP3 H264761 1.346 2.559 0.097 0.9925 0.5680 -1.5290 31288TIP3 OH264762 0.273 8.226 4.955 0.3311 -0.0406 0.3018 31288TIP3 H164763 0.179 8.240 4.940 -0.0968 -2.1011 0.6387 31288TIP3 H264764 0.288 8.257 5.044 -0.5524 -1.5855 1.0374 31289TIP3 OH264765 4.309 6.736 12.411 0.1512 -0.0934 -0.0779 31289TIP3 H164766 4.249 6.711 12.482 -0.7252 0.1479 -0.7083 31289TIP3 H264767 4.362 6.658 12.396 0.7701 0.0471 1.2469 31290TIP3 OH264768 8.650 2.782 3.266 -0.4350 -0.6722 0.2397 31290TIP3 H164769 8.676 2.719 3.198 -0.0218 -0.4910 0.2285 31290TIP3 H264770 8.559 2.759 3.286 0.0583 -2.0390 1.0855 31291TIP3 OH264771 11.614 10.055 3.647 0.4103 0.4373 0.1229 31291TIP3 H164772 11.689 10.114 3.649 1.5339 -0.9454 0.2737 31291TIP3 H264773 11.650 9.971 3.621 -0.9525 -0.4751 1.0374 31292TIP3 OH264774 1.993 10.994 12.279 1.2691 0.5878 0.2259 31292TIP3 H164775 1.971 10.903 12.258 1.8127 0.9004 -1.9876 31292TIP3 H264776 2.062 11.017 12.216 0.4291 2.8443 0.0471 31293TIP3 OH264777 1.474 8.844 10.828 -0.1421 -0.1584 0.4005 31293TIP3 H164778 1.546 8.807 10.877 -0.9591 -2.4151 0.0076 31293TIP3 H264779 1.415 8.880 10.894 0.4511 0.0505 0.8221 31294TIP3 OH264780 8.063 10.671 12.070 -0.3809 -0.0895 -0.3121 31294TIP3 H164781 8.001 10.697 12.138 -0.9403 -0.2487 -0.7481 31294TIP3 H264782 8.104 10.592 12.103 1.3217 1.2836 1.0272 31295TIP3 OH264783 2.509 0.632 15.052 0.2676 -0.2326 -0.1671 31295TIP3 H164784 2.539 0.628 15.143 -0.1380 0.5620 0.0096 31295TIP3 H264785 2.579 0.589 15.002 1.4345 1.0431 0.3013 31296TIP3 OH264786 0.092 7.656 0.669 -0.5085 0.7585 -0.2720 31296TIP3 H164787 0.159 7.666 0.736 -1.5714 1.6245 0.7151 31296TIP3 H264788 0.107 7.728 0.608 -0.2855 0.7031 -0.2813 31297TIP3 OH264789 1.721 4.980 13.536 -0.2143 -0.1421 -0.2099 31297TIP3 H164790 1.736 4.886 13.547 -0.3409 -0.0026 1.5636 31297TIP3 H264791 1.639 4.997 13.582 0.8608 1.1293 1.3815 31298TIP3 OH264792 4.716 2.539 10.839 0.2819 -0.3704 0.1082 31298TIP3 H164793 4.782 2.577 10.896 2.1017 -1.6684 -1.0161 31298TIP3 H264794 4.675 2.471 10.893 0.1003 0.2146 0.7121 31299TIP3 OH264795 9.075 4.899 15.374 -0.2132 0.4261 -0.6056 31299TIP3 H164796 9.143 4.953 15.413 -0.7162 1.2001 -0.7714 31299TIP3 H264797 9.097 4.809 15.400 1.0012 0.6315 -0.8652 31300TIP3 OH264798 11.028 9.986 10.910 -0.9814 0.3991 -0.1434 31300TIP3 H164799 10.953 10.024 10.957 -0.8459 -0.8320 1.1645 31300TIP3 H264800 11.087 10.059 10.895 -1.7799 1.1258 0.1584 31301TIP3 OH264801 9.095 11.404 3.703 0.3683 0.0775 -0.0659 31301TIP3 H164802 9.169 11.352 3.671 1.3327 1.8532 -0.8875 31301TIP3 H264803 9.130 11.451 3.778 0.0449 0.7928 -0.3519 31302TIP3 OH264804 0.156 0.589 0.054 -0.2158 0.2911 -0.4608 31302TIP3 H164805 0.208 0.652 0.104 -0.8663 -0.3310 1.0675 31302TIP3 H264806 0.101 0.643 15.458 2.0749 0.9710 -2.1951 31303TIP3 OH264807 5.838 11.199 2.284 -0.0870 -0.4217 0.1483 31303TIP3 H164808 5.796 11.170 2.203 -1.2612 -0.5641 0.7908 31303TIP3 H264809 5.867 11.288 2.265 0.8914 -0.9240 -0.8661 31304TIP3 OH264810 0.058 2.723 12.857 0.6252 -0.1490 -0.0851 31304TIP3 H164811 0.034 2.697 12.946 0.4053 1.0633 0.2334 31304TIP3 H264812 12.114 2.685 12.802 0.4569 -0.4548 0.3268 31305TIP3 OH264813 1.309 4.884 14.758 -0.2390 0.2495 -0.2146 31305TIP3 H164814 1.399 4.892 14.728 0.0831 0.5019 0.7697 31305TIP3 H264815 1.316 4.868 14.852 -1.2066 -0.4002 -0.2370 31306TIP3 OH264816 7.916 6.188 14.712 0.5884 0.1431 0.1635 31306TIP3 H164817 7.952 6.201 14.800 2.2312 0.6967 -0.5568 31306TIP3 H264818 7.929 6.095 14.694 -1.6979 -0.4620 1.2864 31307TIP3 OH264819 7.603 2.808 3.440 0.2620 0.5315 -0.0510 31307TIP3 H164820 7.675 2.816 3.378 0.0195 3.0428 -0.1128 31307TIP3 H264821 7.645 2.802 3.526 0.5595 0.3451 -0.2111 31308TIP3 OH264822 2.565 9.173 3.006 -0.3350 -0.5689 0.4852 31308TIP3 H164823 2.649 9.208 3.035 -1.0174 -0.3547 2.3059 31308TIP3 H264824 2.533 9.123 3.081 -0.8240 -2.5470 -0.9513 31309TIP3 OH264825 4.793 1.756 2.713 0.0733 -0.1154 0.7880 31309TIP3 H164826 4.809 1.716 2.799 0.5316 -1.2289 0.2010 31309TIP3 H264827 4.701 1.783 2.717 -0.7744 -2.7118 0.6751 31310TIP3 OH264828 9.793 5.328 1.483 0.5258 0.2014 -0.2356 31310TIP3 H164829 9.862 5.373 1.434 0.9128 1.0393 1.0488 31310TIP3 H264830 9.835 5.299 1.564 -0.1169 -1.1390 -0.3554 31311TIP3 OH264831 4.405 2.500 2.050 0.7214 0.0240 0.7125 31311TIP3 H164832 4.397 2.461 1.963 -2.2153 -0.8661 1.2772 31311TIP3 H264833 4.435 2.428 2.106 0.2093 -0.0820 0.8564 31312TIP3 OH264834 1.854 6.314 11.470 -0.4825 -0.3043 0.1996 31312TIP3 H164835 1.840 6.261 11.391 2.3058 -1.0813 0.1128 31312TIP3 H264836 1.918 6.381 11.442 1.8026 -1.5545 2.0847 31313TIP3 OH264837 2.383 4.135 3.869 0.5691 0.2225 0.0995 31313TIP3 H164838 2.312 4.071 3.865 0.5048 0.1459 1.8769 31313TIP3 H264839 2.448 4.101 3.808 -0.5867 -0.0850 -1.0185 31314TIP3 OH264840 3.975 5.148 2.444 0.0230 0.1341 -0.0766 31314TIP3 H164841 4.063 5.143 2.483 -0.4822 0.3244 1.1372 31314TIP3 H264842 3.941 5.232 2.475 -0.4207 0.2627 -0.9113 31315TIP3 OH264843 1.197 2.053 0.793 -0.2193 -0.1807 -0.3481 31315TIP3 H164844 1.208 2.078 0.701 -2.2774 0.5481 -0.4531 31315TIP3 H264845 1.155 1.967 0.789 -0.4377 -0.0864 -0.0962 31316TIP3 OH264846 2.473 1.007 14.002 -0.1319 -0.0719 0.2379 31316TIP3 H164847 2.463 1.005 14.097 0.0604 0.9533 0.2904 31316TIP3 H264848 2.531 1.081 13.986 1.2793 -1.2989 -0.5694 31317TIP3 OH264849 4.924 10.002 9.813 0.3390 -0.1913 0.7571 31317TIP3 H164850 4.840 9.970 9.780 0.6862 -0.3553 0.0183 31317TIP3 H264851 4.985 9.991 9.740 0.1225 3.8907 -0.3102 31318TIP3 OH264852 4.778 9.708 0.136 -0.5457 -0.3873 0.3552 31318TIP3 H164853 4.754 9.776 0.073 4.4247 0.1929 -1.3809 31318TIP3 H264854 4.742 9.739 0.219 0.9076 4.1984 -0.4498 31319TIP3 OH264855 11.465 9.471 12.222 -0.3574 -0.5520 0.1205 31319TIP3 H164856 11.387 9.520 12.246 0.4050 0.8407 -0.1167 31319TIP3 H264857 11.503 9.444 12.305 -0.0194 0.5554 0.3532 31320TIP3 OH264858 12.101 1.306 10.362 0.4183 -0.6004 -0.2607 31320TIP3 H164859 12.090 1.316 10.267 -0.6939 -1.8208 -0.2930 31320TIP3 H264860 0.025 1.224 10.372 -0.1245 -0.8609 0.2532 31321TIP3 OH264861 7.885 9.992 13.122 0.4777 0.3827 0.3767 31321TIP3 H164862 7.940 9.915 13.114 0.0972 0.2810 -2.3519 31321TIP3 H264863 7.847 9.986 13.210 -0.5674 -3.2913 -0.1451 31322TIP3 OH264864 6.055 0.120 1.075 0.3488 -0.2009 -0.1203 31322TIP3 H164865 6.122 0.052 1.063 0.3083 -0.1598 -0.5734 31322TIP3 H264866 6.098 0.201 1.048 0.2860 -0.0964 0.0924 31323TIP3 OH264867 4.618 4.089 5.118 0.0645 0.0101 -0.4947 31323TIP3 H164868 4.667 4.038 5.054 0.1240 0.8535 -1.1260 31323TIP3 H264869 4.526 4.068 5.101 0.1010 -0.0844 -0.5750 31324TIP3 OH264870 5.189 5.259 2.437 -0.1001 -0.4820 0.0221 31324TIP3 H164871 5.185 5.337 2.381 0.0147 -0.2789 0.2935 31324TIP3 H264872 5.251 5.282 2.506 -1.0535 -0.3129 0.8538 31325TIP3 OH264873 9.693 4.478 0.112 -0.1228 0.0060 0.1181 31325TIP3 H164874 9.601 4.470 0.139 0.2962 -0.4258 1.4931 31325TIP3 H264875 9.739 4.504 0.192 0.8346 1.0806 -0.7560 31326TIP3 OH264876 10.253 4.899 4.440 -0.1068 0.8067 -0.3629 31326TIP3 H164877 10.273 4.816 4.396 1.9243 -0.7375 3.0425 31326TIP3 H264878 10.160 4.893 4.462 -0.1143 -0.3317 -0.6252 31327TIP3 OH264879 2.058 6.590 2.465 0.0497 -0.4223 0.2933 31327TIP3 H164880 2.120 6.658 2.489 0.2945 -0.3892 -0.4306 31327TIP3 H264881 2.016 6.622 2.385 -2.1514 0.3661 1.6545 31328TIP3 OH264882 10.573 6.730 11.470 -0.4393 -0.4879 0.1050 31328TIP3 H164883 10.627 6.716 11.392 -1.5195 0.1844 -0.7852 31328TIP3 H264884 10.632 6.711 11.543 1.0221 0.2563 -0.8284 31329TIP3 OH264885 5.374 11.596 3.763 -0.0185 0.2792 0.3887 31329TIP3 H164886 5.463 11.560 3.769 -0.3274 -0.8934 -1.2851 31329TIP3 H264887 5.387 11.687 3.738 0.7359 0.8366 2.5592 31330TIP3 OH264888 11.210 5.510 5.771 -0.2908 0.1378 0.1893 31330TIP3 H164889 11.251 5.446 5.712 -0.8535 0.1371 -0.2024 31330TIP3 H264890 11.283 5.563 5.803 0.5058 -1.8806 2.0456 31331TIP3 OH264891 2.326 8.149 3.197 -0.5452 -0.4152 -0.4161 31331TIP3 H164892 2.310 8.056 3.212 0.2858 -0.1673 2.9123 31331TIP3 H264893 2.240 8.187 3.183 -1.4146 -1.2099 2.1933 31332TIP3 OH264894 0.778 7.670 0.733 0.3021 0.3749 0.1604 31332TIP3 H164895 0.759 7.582 0.765 1.5986 -1.0421 -2.5906 31332TIP3 H264896 0.867 7.664 0.699 -0.4346 2.0215 -2.3385 31333TIP3 OH264897 1.298 6.472 4.164 0.0748 0.2369 -0.6441 31333TIP3 H164898 1.206 6.490 4.146 -0.3198 -0.7342 0.2809 31333TIP3 H264899 1.329 6.551 4.210 -0.2528 0.6140 -1.0556 31334TIP3 OH264900 1.243 3.310 3.659 -0.1265 0.4210 -0.0510 31334TIP3 H164901 1.193 3.383 3.623 1.0260 0.9058 -0.7323 31334TIP3 H264902 1.238 3.321 3.754 -2.7146 -0.5330 0.0041 31335TIP3 OH264903 5.977 5.315 4.804 0.8189 0.4546 -0.5750 31335TIP3 H164904 5.975 5.297 4.710 0.5373 0.5923 -0.5940 31335TIP3 H264905 6.035 5.391 4.813 -0.1861 1.2594 -0.7689 31336TIP3 OH264906 1.188 7.423 4.111 -0.4344 0.5924 0.6756 31336TIP3 H164907 1.248 7.494 4.088 -0.5992 0.5691 0.1418 31336TIP3 H264908 1.162 7.440 4.201 -0.6359 1.3329 0.4849 31337TIP3 OH264909 0.876 11.652 11.608 0.0318 -0.2378 0.0096 31337TIP3 H164910 0.888 11.605 11.690 0.7059 -2.2199 -1.1729 31337TIP3 H264911 0.785 11.636 11.584 -0.2946 0.7034 0.5349 31338TIP3 OH264912 10.214 5.101 10.786 -0.5574 0.2444 0.6950 31338TIP3 H164913 10.213 5.051 10.704 0.7330 1.6935 -0.2490 31338TIP3 H264914 10.169 5.044 10.848 -3.5897 0.0138 -1.5087 31339TIP3 OH264915 4.355 0.032 5.253 0.0381 -0.2929 -0.2481 31339TIP3 H164916 4.417 0.054 5.322 1.0133 -0.6778 -0.9907 31339TIP3 H264917 4.291 12.099 5.295 1.1011 -1.2273 0.1426 31340TIP3 OH264918 1.919 11.705 13.305 0.2886 0.3387 0.0893 31340TIP3 H164919 2.001 11.752 13.294 0.3573 0.6012 1.5189 31340TIP3 H264920 1.940 11.633 13.365 -0.4425 0.2255 0.2233 31341TIP3 OH264921 0.532 8.959 12.112 -0.2247 0.4719 0.7046 31341TIP3 H164922 0.486 9.030 12.157 -0.5595 -0.1000 1.2757 31341TIP3 H264923 0.569 8.906 12.183 -0.3203 -0.1497 0.2899 31342TIP3 OH264924 6.127 0.887 15.235 0.0701 0.0535 -0.3526 31342TIP3 H164925 6.209 0.928 15.208 0.4141 0.6362 1.4967 31342TIP3 H264926 6.122 0.901 15.329 -2.1303 -0.0395 -0.3969 31343TIP3 OH264927 6.641 4.288 2.102 0.3090 -0.3721 -0.2933 31343TIP3 H164928 6.657 4.363 2.045 4.0877 0.2887 1.3927 31343TIP3 H264929 6.563 4.312 2.152 -0.3980 0.9795 -1.9542 31344TIP3 OH264930 5.800 4.132 13.918 0.3016 -0.1547 0.0182 31344TIP3 H164931 5.715 4.117 13.876 1.1317 -1.4564 -1.2761 31344TIP3 H264932 5.854 4.172 13.850 1.2717 -1.0409 0.2484 31345TIP3 OH264933 4.450 11.500 0.511 -0.3351 -0.3026 -0.3327 31345TIP3 H164934 4.381 11.538 0.457 0.4084 0.5590 -0.7208 31345TIP3 H264935 4.500 11.444 0.451 0.0836 0.1173 -0.3835 31346TIP3 OH264936 10.084 11.263 12.794 0.2280 -0.6566 0.3078 31346TIP3 H164937 10.136 11.240 12.871 1.3830 2.0935 0.4715 31346TIP3 H264938 10.128 11.221 12.721 1.3579 -0.2387 0.7299 31347TIP3 OH264939 1.499 4.963 9.873 0.7025 -0.7422 0.2023 31347TIP3 H164940 1.446 5.042 9.885 0.2306 -0.9450 -0.4648 31347TIP3 H264941 1.587 4.988 9.901 0.2251 -0.4461 1.4924 31348TIP3 OH264942 5.573 4.439 13.065 0.0052 -0.0068 -0.1546 31348TIP3 H164943 5.531 4.512 13.111 -0.3448 0.7600 -1.6287 31348TIP3 H264944 5.659 4.473 13.041 -0.3735 0.1309 -1.3432 31349TIP3 OH264945 2.234 8.245 0.397 0.2652 0.6484 0.1958 31349TIP3 H164946 2.304 8.310 0.388 0.0711 0.9811 0.9972 31349TIP3 H264947 2.157 8.297 0.422 -0.2042 0.2521 -0.3886 31350TIP3 OH264948 9.321 9.799 4.812 -0.1937 -0.2973 -0.1205 31350TIP3 H164949 9.247 9.740 4.827 -0.2614 0.3305 2.3151 31350TIP3 H264950 9.397 9.741 4.806 -0.3994 -0.7199 1.1568 31351TIP3 OH264951 3.265 9.611 2.842 0.2629 0.1923 0.0423 31351TIP3 H164952 3.234 9.677 2.780 -2.7461 -0.7494 0.4070 31351TIP3 H264953 3.284 9.534 2.789 -0.5189 -0.0288 0.0768 31352TIP3 OH264954 6.366 9.675 13.448 0.4280 0.1888 0.2507 31352TIP3 H164955 6.327 9.591 13.476 -2.3596 0.6479 -1.7976 31352TIP3 H264956 6.432 9.650 13.384 0.8613 -0.4863 0.9347 31353TIP3 OH264957 2.033 6.980 11.284 0.1817 -0.5092 -0.0806 31353TIP3 H164958 2.080 6.899 11.262 -0.6436 -0.8306 -0.6888 31353TIP3 H264959 1.978 6.998 11.207 0.5740 0.7980 -0.0912 31354TIP3 OH264960 5.616 3.480 0.789 -0.0710 -0.4107 0.1516 31354TIP3 H164961 5.705 3.479 0.826 0.1275 0.3353 -0.2816 31354TIP3 H264962 5.588 3.571 0.797 -1.0145 -0.7473 0.7634 31355TIP3 OH264963 9.118 5.710 1.257 -0.7190 0.1805 0.2823 31355TIP3 H164964 9.063 5.789 1.250 -1.0168 -0.0438 0.0697 31355TIP3 H264965 9.066 5.641 1.215 -0.6811 -0.2436 0.9166 31356TIP3 OH264966 5.462 8.034 0.082 0.1129 -0.1509 -0.0316 31356TIP3 H164967 5.450 8.035 15.448 -1.0246 0.8048 0.0878 31356TIP3 H264968 5.526 8.104 0.098 -0.5544 0.4755 -0.0248 31357TIP3 OH264969 4.786 0.568 2.658 -0.3737 -0.0958 0.0912 31357TIP3 H164970 4.830 0.546 2.576 -2.8300 -0.2268 -1.2810 31357TIP3 H264971 4.806 0.661 2.672 0.2920 -0.1433 -0.5093 31358TIP3 OH264972 0.128 10.292 5.219 -0.1641 0.1950 -0.0978 31358TIP3 H164973 0.155 10.200 5.223 0.1515 0.3263 1.7436 31358TIP3 H264974 0.190 10.338 5.275 -1.1215 1.3198 0.0878 31359TIP3 OH264975 2.790 1.878 2.433 -0.1304 0.2671 0.1357 31359TIP3 H164976 2.878 1.871 2.470 0.6199 0.9056 -1.4270 31359TIP3 H264977 2.781 1.800 2.377 1.0699 2.0730 -2.8264 31360TIP3 OH264978 1.137 0.647 1.545 -0.1418 0.2917 -0.2473 31360TIP3 H164979 1.164 0.591 1.472 -0.9554 -1.5955 0.8276 31360TIP3 H264980 1.118 0.731 1.504 -0.6113 -0.7101 -2.2244 31361TIP3 OH264981 4.061 3.218 2.371 -0.1563 -0.3639 0.5344 31361TIP3 H164982 4.083 3.125 2.370 0.8627 -0.2326 3.1062 31361TIP3 H264983 4.145 3.262 2.385 -0.6251 0.9591 -0.6034 31362TIP3 OH264984 9.890 1.891 5.075 -1.0500 -0.0908 -0.3752 31362TIP3 H164985 9.816 1.843 5.112 0.4263 -2.9734 -0.8067 31362TIP3 H264986 9.869 1.899 4.982 -1.5547 0.6345 -0.2036 31363TIP3 OH264987 4.343 7.284 11.360 0.2030 0.6161 0.0076 31363TIP3 H164988 4.401 7.352 11.327 0.7979 0.1377 0.0368 31363TIP3 H264989 4.375 7.204 11.319 -0.1197 0.2731 0.4202 31364TIP3 OH264990 1.872 6.793 15.276 0.4669 -0.5938 0.3629 31364TIP3 H164991 1.899 6.703 15.291 1.5386 -0.3876 -0.2128 31364TIP3 H264992 1.794 6.804 15.330 0.3685 -1.8348 0.5034 31365TIP3 OH264993 1.524 9.723 10.096 0.8946 0.1100 -0.6028 31365TIP3 H164994 1.598 9.744 10.153 0.5189 0.0993 -0.1077 31365TIP3 H264995 1.458 9.789 10.118 -0.0482 -1.1631 0.4767 31366TIP3 OH264996 5.821 7.451 11.898 0.4384 0.0930 0.0606 31366TIP3 H164997 5.891 7.388 11.916 1.0087 0.4992 -0.6856 31366TIP3 H264998 5.741 7.400 11.905 0.6526 -0.0068 2.7139 31367TIP3 OH264999 11.565 7.327 5.790 -0.0826 -0.9689 0.1397 31367TIP3 H165000 11.495 7.273 5.755 -1.8331 0.4348 1.2827 31367TIP3 H265001 11.644 7.297 5.745 -1.4350 -2.4432 -1.3764 31368TIP3 OH265002 3.651 11.011 3.921 0.1691 -0.1554 0.2385 31368TIP3 H165003 3.721 11.065 3.957 0.0614 0.6527 -0.7263 31368TIP3 H265004 3.691 10.925 3.907 1.3159 0.5990 -1.3526 31369TIP3 OH265005 10.856 9.092 13.237 -0.2924 0.4037 -0.1995 31369TIP3 H165006 10.933 9.126 13.283 -0.7131 2.4672 -0.8976 31369TIP3 H265007 10.841 9.154 13.166 -0.1764 -2.2249 -2.6838 31370TIP3 OH265008 8.690 3.180 10.276 -0.4606 0.0504 0.0524 31370TIP3 H165009 8.717 3.221 10.358 0.3146 -1.4722 0.5883 31370TIP3 H265010 8.742 3.225 10.209 -0.4987 0.7471 0.4813 31371TIP3 OH265011 7.402 1.409 11.617 -0.1495 0.4206 0.2687 31371TIP3 H165012 7.488 1.368 11.627 -0.1855 0.7025 2.1775 31371TIP3 H265013 7.348 1.368 11.684 -1.6153 0.0343 -1.1141 31372TIP3 OH265014 2.757 7.826 1.770 -0.2958 -0.0635 0.6605 31372TIP3 H165015 2.706 7.781 1.837 -1.7529 -0.5686 -0.7365 31372TIP3 H265016 2.847 7.794 1.783 -0.7568 -1.0177 1.6278 31373TIP3 OH265017 10.342 11.980 10.074 -0.2680 0.3880 -0.2538 31373TIP3 H165018 10.300 12.008 10.155 1.0751 0.7468 0.3536 31373TIP3 H265019 10.272 11.979 10.009 -1.3985 -0.0367 0.9367 31374TIP3 OH265020 0.107 2.380 13.363 0.5370 -0.4576 0.5577 31374TIP3 H165021 0.138 2.460 13.321 -0.3153 0.2871 1.2806 31374TIP3 H265022 0.177 2.355 13.423 1.4307 -1.0988 -0.7114 31375TIP3 OH265023 8.391 4.658 10.265 0.2184 -0.2863 0.1857 31375TIP3 H165024 8.423 4.703 10.187 -1.0631 1.2636 0.5078 31375TIP3 H265025 8.419 4.567 10.253 1.7970 0.3137 -1.0957 31376TIP3 OH265026 3.030 0.848 12.680 0.5360 0.4150 0.3624 31376TIP3 H165027 3.079 0.828 12.601 0.4360 0.1886 0.3585 31376TIP3 H265028 3.074 0.798 12.749 -0.0243 -0.2339 0.2633 31377TIP3 OH265029 9.764 2.541 0.328 -0.4042 0.1137 0.6146 31377TIP3 H165030 9.745 2.479 0.258 -0.8260 -0.0472 0.8699 31377TIP3 H265031 9.703 2.518 0.398 -0.4388 0.6962 0.7824 31378TIP3 OH265032 5.702 2.415 12.181 -0.5536 0.1173 -0.1383 31378TIP3 H165033 5.729 2.330 12.148 -0.6090 0.1216 -0.1956 31378TIP3 H265034 5.703 2.406 12.276 -0.2063 0.1634 -0.1386 31379TIP3 OH265035 1.891 10.661 14.174 -0.1537 -0.2255 0.4507 31379TIP3 H165036 1.959 10.599 14.147 0.4481 0.8783 -0.6541 31379TIP3 H265037 1.843 10.680 14.093 0.5437 1.8046 0.4662 31380TIP3 OH265038 5.325 9.353 13.743 0.3800 -0.1029 -0.3578 31380TIP3 H165039 5.392 9.384 13.804 -0.0084 2.0198 -0.8954 31380TIP3 H265040 5.350 9.390 13.658 0.6318 -2.5676 -1.4468 31381TIP3 OH265041 5.588 3.393 3.764 0.2645 0.6638 0.2295 31381TIP3 H165042 5.621 3.410 3.852 -0.6315 -1.3583 1.0270 31381TIP3 H265043 5.536 3.471 3.742 -1.5696 0.2307 2.5837 31382TIP3 OH265044 0.286 5.486 2.620 -0.4290 0.2591 0.1244 31382TIP3 H165045 0.248 5.572 2.604 -0.8705 0.2855 1.2100 31382TIP3 H265046 0.372 5.504 2.658 0.6752 0.1983 -2.1902 31383TIP3 OH265047 4.201 7.245 11.608 -0.6032 0.2469 -0.2770 31383TIP3 H165048 4.239 7.255 11.520 1.2875 -1.5536 0.2478 31383TIP3 H265049 4.276 7.228 11.664 -1.9121 0.0302 1.4864 31384TIP3 OH265050 9.584 8.445 12.239 -0.3432 0.4109 0.4276 31384TIP3 H165051 9.618 8.357 12.226 -1.0397 0.3193 -0.8166 31384TIP3 H265052 9.650 8.488 12.294 0.6238 -0.4820 -0.0190 31385TIP3 OH265053 0.056 3.290 3.502 0.1761 -0.4109 -0.2410 31385TIP3 H165054 12.116 3.320 3.437 0.1952 -0.3960 -0.2528 31385TIP3 H265055 0.097 3.370 3.534 -0.5614 -0.3320 0.5427 31386TIP3 OH265056 1.261 8.746 6.433 -0.1699 -0.4918 -0.2303 31386TIP3 H165057 1.170 8.775 6.426 0.2364 0.9491 0.0589 31386TIP3 H265058 1.281 8.752 6.527 -0.7187 -3.9912 0.2420 31387TIP3 OH265059 9.078 2.822 0.845 -0.2202 -0.3527 -0.0324 31387TIP3 H165060 9.081 2.856 0.756 -2.2124 0.9247 0.3236 31387TIP3 H265061 8.986 2.832 0.871 0.5868 0.8102 2.7215 31388TIP3 OH265062 12.050 7.611 1.901 0.3734 -0.0788 -0.1293 31388TIP3 H165063 11.979 7.651 1.852 -1.3542 -1.3876 1.1730 31388TIP3 H265064 12.075 7.535 1.849 -1.7196 -1.6877 1.0687 31389TIP3 OH265065 5.672 3.445 0.506 -0.2547 -0.4682 0.0956 31389TIP3 H165066 5.638 3.470 0.592 1.8309 0.2140 0.7720 31389TIP3 H265067 5.643 3.514 0.447 0.9345 0.7599 0.9043 31390TIP3 OH265068 7.610 2.036 10.579 0.6413 -0.2078 0.0324 31390TIP3 H165069 7.528 2.060 10.536 1.3162 -1.5011 -2.1616 31390TIP3 H265070 7.653 2.120 10.597 -1.1600 0.4963 1.3821 31391TIP3 OH265071 4.652 9.962 14.481 0.7655 0.7673 0.0997 31391TIP3 H165072 4.640 9.967 14.576 0.8410 1.1031 0.0948 31391TIP3 H265073 4.707 9.885 14.468 -2.3477 -1.5782 0.0028 31392TIP3 OH265074 10.102 4.230 2.673 -0.2266 0.4821 -0.4292 31392TIP3 H165075 10.095 4.135 2.674 2.0431 0.2228 -1.5613 31392TIP3 H265076 10.159 4.251 2.747 -0.6134 0.9480 -0.2623 31393TIP3 OH265077 3.179 7.748 5.191 -0.0580 -0.7716 0.4458 31393TIP3 H165078 3.089 7.739 5.160 -0.3907 2.0880 0.2657 31393TIP3 H265079 3.231 7.697 5.130 -1.5006 -2.3821 0.4722 31394TIP3 OH265080 9.917 2.734 15.268 0.1575 0.2492 -0.0262 31394TIP3 H165081 9.961 2.649 15.262 0.5581 0.5551 -2.1283 31394TIP3 H265082 9.893 2.742 15.361 3.8692 -0.2739 1.1619 31395TIP3 OH265083 4.575 3.851 10.262 -0.8540 0.6765 -0.1852 31395TIP3 H165084 4.494 3.869 10.215 -0.3113 0.5573 -1.1877 31395TIP3 H265085 4.643 3.898 10.213 0.0137 -0.9898 -0.6634 31396TIP3 OH265086 2.161 11.870 1.324 -0.3812 0.2769 0.1445 31396TIP3 H165087 2.077 11.887 1.368 0.0236 2.0105 0.3241 31396TIP3 H265088 2.140 11.805 1.257 -2.1534 1.5079 -0.5862 31397TIP3 OH265089 10.183 0.057 4.563 -0.0808 -0.3427 -0.0171 31397TIP3 H165090 10.110 0.062 4.500 1.3045 0.6769 -1.6318 31397TIP3 H265091 10.189 12.087 4.584 -1.3272 -0.5571 -0.4878 31398TIP3 OH265092 4.231 10.357 11.303 0.0735 -0.1668 0.1822 31398TIP3 H165093 4.310 10.407 11.323 -0.5014 0.3558 1.2959 31398TIP3 H265094 4.203 10.388 11.217 0.7117 0.1432 0.0828 31399TIP3 OH265095 3.966 9.694 0.386 0.1453 -0.0648 0.1786 31399TIP3 H165096 3.950 9.788 0.399 0.5755 -0.1608 1.6213 31399TIP3 H265097 4.053 9.690 0.347 -0.1925 0.1557 -0.6168 31400TIP3 OH265098 4.168 10.932 2.409 -0.5971 0.0568 -0.0563 31400TIP3 H165099 4.101 11.000 2.414 -1.2089 -0.4457 -1.0861 31400TIP3 H265100 4.168 10.892 2.496 -1.8441 -0.1190 -0.1182 31401TIP3 OH265101 4.647 2.074 3.537 -0.1253 0.1023 -0.1345 31401TIP3 H165102 4.730 2.088 3.491 -0.4354 1.9865 -0.2008 31401TIP3 H265103 4.666 2.098 3.628 0.4131 -3.3352 0.8057 31402TIP3 OH265104 2.911 0.214 12.828 -0.4118 -0.0337 -0.0355 31402TIP3 H165105 2.845 0.146 12.844 -0.4035 -0.0577 -0.1036 31402TIP3 H265106 2.878 0.290 12.875 -1.2145 0.3825 -1.2359 31403TIP3 OH265107 6.028 2.876 13.159 0.7395 -0.3741 -0.1355 31403TIP3 H165108 6.078 2.917 13.230 1.0858 -1.3811 0.2202 31403TIP3 H265109 6.055 2.784 13.161 -1.6178 -1.1077 0.5054 31404TIP3 OH265110 11.280 2.291 15.453 0.3084 -0.2500 -0.2914 31404TIP3 H165111 11.372 2.279 15.429 1.0624 0.0579 2.0949 31404TIP3 H265112 11.258 2.212 0.042 -0.6292 -0.1620 -0.5401 31405TIP3 OH265113 0.529 3.755 10.098 0.0580 -0.3521 0.1382 31405TIP3 H165114 0.550 3.708 10.178 0.4944 -1.3317 -0.5300 31405TIP3 H265115 0.510 3.687 10.034 -2.2728 0.4390 -0.1126 31406TIP3 OH265116 0.537 2.126 4.036 -0.2209 0.0216 0.3385 31406TIP3 H165117 0.607 2.067 4.064 0.7197 1.7938 2.0661 31406TIP3 H265118 0.583 2.207 4.013 -1.6285 0.9286 0.6204 31407TIP3 OH265119 9.448 9.027 5.241 0.1048 -0.7861 -0.2063 31407TIP3 H165120 9.436 9.021 5.147 0.1920 -0.3021 -0.2511 31407TIP3 H265121 9.498 9.108 5.254 -0.2264 -0.6537 0.2811 31408TIP3 OH265122 0.326 6.142 11.197 0.6080 0.2962 -0.1147 31408TIP3 H165123 0.371 6.104 11.273 0.5578 -0.8430 -0.6233 31408TIP3 H265124 0.240 6.169 11.230 1.1982 1.3696 0.5943 31409TIP3 OH265125 9.708 8.464 4.559 -0.2258 -0.2504 -0.1133 31409TIP3 H165126 9.781 8.500 4.508 1.4828 -1.4941 1.3120 31409TIP3 H265127 9.730 8.372 4.570 -2.0454 -0.6598 0.3778 31410TIP3 OH265128 1.924 7.697 2.279 0.0491 0.4894 -0.1309 31410TIP3 H165129 1.904 7.626 2.340 -0.5492 0.8152 0.0718 31410TIP3 H265130 1.871 7.678 2.202 -0.8297 1.1772 0.2742 31411TIP3 OH265131 11.889 12.018 10.329 0.2153 0.1557 0.3538 31411TIP3 H165132 11.825 11.993 10.396 -0.7280 -0.7278 -0.8350 31411TIP3 H265133 11.855 12.099 10.293 1.4148 1.3562 1.7823 31412TIP3 OH265134 6.145 3.477 9.986 -0.1640 0.0081 -0.6324 31412TIP3 H165135 6.096 3.449 10.064 1.6764 -1.0653 0.1900 31412TIP3 H265136 6.194 3.400 9.959 1.6751 1.2161 -0.9478 31413TIP3 OH265137 5.286 4.901 13.872 0.4466 0.4973 0.6549 31413TIP3 H165138 5.334 4.898 13.789 1.7371 0.5381 1.3741 31413TIP3 H265139 5.244 4.987 13.873 0.1779 0.3757 -0.0902 31414TIP3 OH265140 10.303 8.567 4.931 0.4787 0.6389 -1.0347 31414TIP3 H165141 10.304 8.526 4.845 -1.0852 -0.4294 -0.5957 31414TIP3 H265142 10.378 8.627 4.930 1.1149 -0.1092 -2.7418 31415TIP3 OH265143 8.936 2.638 12.506 -0.1845 -0.1952 0.0222 31415TIP3 H165144 8.955 2.718 12.555 -2.0958 1.1779 -1.3548 31415TIP3 H265145 8.894 2.581 12.570 0.1465 0.3370 0.7333 31416TIP3 OH265146 1.096 6.723 3.966 -0.0553 -0.2686 -0.2303 31416TIP3 H165147 1.107 6.638 3.924 1.0867 -0.9608 1.3625 31416TIP3 H265148 1.039 6.706 4.041 -0.3770 0.5144 -0.2841 31417TIP3 OH265149 4.656 5.299 11.840 -0.6271 1.0086 0.3601 31417TIP3 H165150 4.633 5.238 11.770 1.7480 0.2943 0.1256 31417TIP3 H265151 4.670 5.383 11.796 1.1324 0.4974 -0.1160 31418TIP3 OH265152 9.128 10.505 1.484 -0.1732 -0.1608 0.1569 31418TIP3 H165153 9.129 10.589 1.437 3.9980 0.4860 0.9870 31418TIP3 H265154 9.151 10.440 1.417 1.1038 0.0847 0.3279 31419TIP3 OH265155 5.460 2.425 9.717 -0.0692 -0.1043 0.3851 31419TIP3 H165156 5.555 2.436 9.709 0.1489 -0.0599 2.5587 31419TIP3 H265157 5.449 2.333 9.739 -0.5445 -0.0906 0.2117 31420TIP3 OH265158 10.313 4.137 0.383 -0.2509 -0.2259 0.7399 31420TIP3 H165159 10.283 4.047 0.396 1.9517 -1.0655 0.5138 31420TIP3 H265160 10.382 4.148 0.448 0.2609 0.9004 0.0289 31421TIP3 OH265161 2.341 1.152 11.753 -0.1960 -0.1771 -0.1958 31421TIP3 H165162 2.416 1.153 11.813 -0.8569 0.3882 0.6458 31421TIP3 H265163 2.345 1.067 11.711 0.4945 -0.4448 0.3951 31422TIP3 OH265164 0.754 2.552 5.806 -0.5056 -0.2743 -0.4376 31422TIP3 H165165 0.842 2.533 5.774 -0.2573 -0.5388 0.3671 31422TIP3 H265166 0.738 2.484 5.872 -0.3581 1.1407 1.1525 31423TIP3 OH265167 2.727 0.086 10.312 -0.4937 0.2964 -0.5074 31423TIP3 H165168 2.680 0.069 10.393 1.1480 -1.7802 0.0980 31423TIP3 H265169 2.756 0.178 10.319 -1.8882 0.6877 0.3988 31424TIP3 OH265170 6.270 1.482 13.088 -0.2012 -0.8029 -0.1455 31424TIP3 H165171 6.273 1.577 13.078 -1.0349 -0.7433 0.1236 31424TIP3 H265172 6.258 1.468 13.182 0.0464 -1.1817 -0.1647 31425TIP3 OH265173 0.439 5.495 2.119 -0.0736 -0.2122 0.1405 31425TIP3 H165174 0.456 5.534 2.205 -0.6366 0.1394 0.1001 31425TIP3 H265175 0.353 5.528 2.095 0.6176 0.7417 -1.1405 31426TIP3 OH265176 5.170 2.825 0.704 -0.0894 0.0010 0.2119 31426TIP3 H165177 5.125 2.815 0.620 -2.4989 0.1994 1.4002 31426TIP3 H265178 5.232 2.752 0.707 0.1134 0.0227 -1.7197 31427TIP3 OH265179 11.546 11.354 13.012 0.5585 -0.4897 0.7804 31427TIP3 H165180 11.564 11.345 13.105 0.0050 1.4761 1.1410 31427TIP3 H265181 11.493 11.434 13.006 -0.4670 -1.2464 -1.0937 31428TIP3 OH265182 4.927 5.477 1.916 0.6498 -0.1575 0.7495 31428TIP3 H165183 4.935 5.572 1.914 1.0177 -0.1864 -1.4094 31428TIP3 H265184 4.971 5.448 1.836 0.3580 -2.1294 1.2628 31429TIP3 OH265185 6.667 10.730 3.673 -0.0154 -0.0274 -0.5142 31429TIP3 H165186 6.672 10.810 3.621 0.9730 -1.7217 -3.2712 31429TIP3 H265187 6.579 10.695 3.656 0.4676 -0.8182 -1.4890 31430TIP3 OH265188 0.733 0.517 1.216 0.1154 0.0249 0.1986 31430TIP3 H165189 0.721 0.591 1.277 -0.8659 1.4714 -1.6531 31430TIP3 H265190 0.670 0.452 1.246 -1.0242 1.0888 0.2063 31431TIP3 OH265191 9.886 1.859 12.021 0.3930 0.5026 -0.1542 31431TIP3 H165192 9.918 1.803 12.092 -0.4440 -0.3822 -0.4515 31431TIP3 H265193 9.849 1.936 12.065 0.6960 0.3822 0.3147 31432TIP3 OH265194 8.015 2.033 14.215 0.1493 -0.2784 -0.3029 31432TIP3 H165195 8.109 2.019 14.201 0.5879 2.5073 -0.7901 31432TIP3 H265196 8.006 2.044 14.310 0.7184 1.4246 -0.4054 31433TIP3 OH265197 3.492 0.467 1.458 0.2538 0.0865 0.0863 31433TIP3 H165198 3.512 0.422 1.376 -1.6140 0.1238 -0.4352 31433TIP3 H265199 3.421 0.528 1.436 -0.7299 -0.3371 1.8223 31434TIP3 OH265200 4.368 4.286 14.550 -0.4139 -0.0257 0.1596 31434TIP3 H165201 4.355 4.264 14.642 -1.6771 -2.3361 -0.4951 31434TIP3 H265202 4.315 4.364 14.536 -1.4362 -0.5359 1.0591 31435TIP3 OH265203 8.732 9.623 1.774 0.5903 0.0652 -0.5810 31435TIP3 H165204 8.797 9.579 1.828 0.1422 0.6170 0.4328 31435TIP3 H265205 8.700 9.695 1.828 -1.0824 -0.3739 -0.9344 31436TIP3 OH265206 7.954 5.629 11.823 -0.2919 -0.6710 0.4962 31436TIP3 H165207 7.966 5.642 11.917 -0.8840 0.5103 0.4304 31436TIP3 H265208 7.945 5.718 11.787 -1.4662 -1.1554 -0.4813 31437TIP3 OH265209 5.879 9.967 2.832 -0.4325 -0.3422 0.1872 31437TIP3 H165210 5.808 9.919 2.791 -1.7719 1.8795 -0.2508 31437TIP3 H265211 5.956 9.911 2.821 -1.8779 -2.3398 -0.2541 31438TIP3 OH265212 8.732 0.451 13.349 -0.1996 0.7215 -0.3950 31438TIP3 H165213 8.781 0.486 13.424 -0.1712 0.3924 -0.2587 31438TIP3 H265214 8.794 0.457 13.276 -0.0841 0.6514 -0.3026 31439TIP3 OH265215 5.344 11.942 2.557 -0.0851 -0.7463 -0.3876 31439TIP3 H165216 5.293 11.956 2.477 -0.4559 0.6634 0.0630 31439TIP3 H265217 5.433 11.928 2.527 0.2264 2.0048 -1.0252 31440TIP3 OH265218 4.043 9.221 5.782 -0.1837 -0.1182 -0.2463 31440TIP3 H165219 4.022 9.310 5.811 0.9401 -0.0301 0.3520 31440TIP3 H265220 4.128 9.228 5.740 -0.2904 -0.8431 -0.6056 31441TIP3 OH265221 0.928 9.409 13.845 -0.9967 0.9303 0.3309 31441TIP3 H165222 0.890 9.465 13.912 2.2022 1.1779 2.1411 31441TIP3 H265223 0.968 9.469 13.782 -0.2184 0.7332 0.6188 31442TIP3 OH265224 3.851 4.442 12.531 0.0209 -0.3312 -0.4712 31442TIP3 H165225 3.823 4.503 12.599 -0.4939 0.9733 -1.8081 31442TIP3 H265226 3.905 4.378 12.578 1.4350 1.6973 0.8704 31443TIP3 OH265227 5.449 0.932 4.651 0.4226 0.6719 -0.4401 31443TIP3 H165228 5.420 0.980 4.574 0.4036 -1.5989 -1.9321 31443TIP3 H265229 5.423 0.842 4.635 2.0667 -0.2156 1.3918 31444TIP3 OH265230 2.119 4.450 11.823 -0.5050 -0.0953 -0.3012 31444TIP3 H165231 2.155 4.498 11.748 -0.4356 0.7771 0.2788 31444TIP3 H265232 2.192 4.439 11.883 -1.0227 1.1574 0.6115 31445TIP3 OH265233 4.614 3.465 9.485 -0.4807 0.1303 0.1299 31445TIP3 H165234 4.577 3.450 9.572 -0.9878 0.8213 0.0473 31445TIP3 H265235 4.663 3.385 9.465 -2.1814 -0.9551 0.1111 31446TIP3 OH265236 4.258 11.695 14.329 0.0621 0.7655 0.5977 31446TIP3 H165237 4.312 11.636 14.277 -0.8740 -0.3985 0.9031 31446TIP3 H265238 4.286 11.783 14.302 2.8233 0.2461 1.5242 31447TIP3 OH265239 0.768 3.754 12.987 -0.4012 -0.3024 0.4220 31447TIP3 H165240 0.731 3.836 13.019 -1.0548 -0.1906 -0.5570 31447TIP3 H265241 0.694 3.711 12.943 0.4584 -0.4001 -0.9771 31448TIP3 OH265242 5.469 6.043 11.175 0.2778 -0.0397 -0.0197 31448TIP3 H165243 5.519 6.018 11.097 1.7093 1.7003 0.2806 31448TIP3 H265244 5.430 5.962 11.206 1.1319 -1.0706 -1.5491 31449TIP3 OH265245 8.962 12.042 2.784 0.6546 0.1300 -0.0393 31449TIP3 H165246 8.989 12.102 2.715 2.0826 0.7990 1.0416 31449TIP3 H265247 9.044 12.006 2.818 -0.1008 -1.3673 0.2875 31450TIP3 OH265248 3.755 10.313 11.472 -0.1416 0.3073 -0.2359 31450TIP3 H165249 3.717 10.335 11.556 0.4594 -2.2890 0.8269 31450TIP3 H265250 3.687 10.334 11.408 -1.6165 -0.0363 1.1630 31451TIP3 OH265251 7.129 3.219 1.325 -0.1468 0.1665 1.0050 31451TIP3 H165252 7.202 3.196 1.382 -1.3087 -1.9501 1.7630 31451TIP3 H265253 7.063 3.255 1.384 -1.1155 -1.4530 0.9860 31452TIP3 OH265254 4.386 4.462 5.126 -0.1045 -0.2069 -0.5408 31452TIP3 H165255 4.471 4.437 5.162 -0.9492 -1.6509 0.5524 31452TIP3 H265256 4.395 4.448 5.032 1.1146 0.4991 -0.5543 31453TIP3 OH265257 8.672 10.062 12.953 -0.2771 -0.0674 -0.3217 31453TIP3 H165258 8.761 10.060 12.990 -1.2235 0.7998 2.2497 31453TIP3 H265259 8.668 10.143 12.904 0.3830 -0.1792 -0.5719 31454TIP3 OH265260 9.817 8.351 15.177 -0.3231 -0.3857 0.1575 31454TIP3 H165261 9.796 8.347 15.271 -2.3797 -1.3016 -0.2906 31454TIP3 H265262 9.891 8.412 15.172 0.5062 -1.0540 2.4720 31455TIP3 OH265263 4.734 0.164 13.938 0.3704 -0.5686 0.2215 31455TIP3 H165264 4.646 0.154 13.974 -1.1441 -0.3961 -3.0987 31455TIP3 H265265 4.737 0.102 13.865 2.9326 -0.3541 0.0522 31456TIP3 OH265266 9.034 3.859 12.122 -0.0189 -0.0883 -0.0643 31456TIP3 H165267 9.023 3.818 12.207 2.0023 -1.8528 -0.5446 31456TIP3 H265268 9.119 3.903 12.127 0.6578 -1.1443 -1.4578 31457TIP3 OH265269 11.006 7.945 13.689 0.7551 -0.5617 0.4865 31457TIP3 H165270 11.091 7.950 13.644 0.5239 1.2298 0.1408 31457TIP3 H265271 10.995 8.032 13.728 -1.0794 -0.6313 0.2210 31458TIP3 OH265272 0.768 0.234 15.460 -0.1785 -0.4827 0.4802 31458TIP3 H165273 0.687 0.257 15.415 0.0136 -0.1939 0.2786 31458TIP3 H265274 0.740 0.208 0.087 -0.3446 1.2605 0.9822 31459TIP3 OH265275 6.339 4.500 12.378 -0.2830 0.1826 0.8613 31459TIP3 H165276 6.424 4.543 12.371 -0.7192 1.1347 1.2645 31459TIP3 H265277 6.347 4.422 12.322 0.1016 1.4779 -0.9779 31460TIP3 OH265278 11.665 0.403 1.241 0.1944 0.1502 0.6932 31460TIP3 H165279 11.671 0.322 1.191 -0.4951 -1.1608 2.5973 31460TIP3 H265280 11.601 0.384 1.310 0.0262 2.3180 1.2288 31461TIP3 OH265281 2.756 1.260 12.651 -0.6949 -0.1318 -0.0141 31461TIP3 H165282 2.669 1.240 12.686 -0.6519 -2.0032 -0.8600 31461TIP3 H265283 2.798 1.310 12.720 -1.6487 -1.1678 1.3840 31462TIP3 OH265284 6.453 4.362 3.327 0.4275 -0.3914 0.7918 31462TIP3 H165285 6.439 4.385 3.418 0.2755 -0.8280 0.8778 31462TIP3 H265286 6.470 4.446 3.284 -1.9714 0.1384 0.7542 31463TIP3 OH265287 9.812 9.827 10.644 0.1134 -0.0647 -0.5228 31463TIP3 H165288 9.736 9.886 10.639 -0.0153 -0.3111 -2.4872 31463TIP3 H265289 9.778 9.743 10.614 0.8111 -0.5701 0.0947 31464TIP3 OH265290 6.913 11.276 15.318 0.1730 -0.1840 -0.0299 31464TIP3 H165291 6.852 11.204 15.301 0.2199 -0.4360 0.8226 31464TIP3 H265292 7.000 11.234 15.312 0.2343 -0.0180 -0.3398 31465TIP3 OH265293 2.987 5.667 0.621 0.1401 -0.1893 -0.2621 31465TIP3 H165294 2.977 5.622 0.537 1.0440 0.1922 -0.5814 31465TIP3 H265295 2.968 5.600 0.686 -0.3361 -0.5517 -0.7580 31466TIP3 OH265296 4.909 1.825 4.739 0.3489 0.2687 0.1586 31466TIP3 H165297 4.820 1.812 4.706 0.4550 -2.1263 0.6398 31466TIP3 H265298 4.953 1.876 4.671 -1.4643 1.8450 0.1025 31467TIP3 OH265299 3.982 6.198 15.273 -0.3856 -0.3503 -0.0635 31467TIP3 H165300 4.037 6.175 15.348 1.5849 -1.2699 -1.6848 31467TIP3 H265301 3.951 6.286 15.292 -0.5965 -0.8509 2.1586 31468TIP3 OH265302 1.775 9.912 5.442 -0.2510 -0.8161 0.2134 31468TIP3 H165303 1.755 9.960 5.362 0.4783 0.3830 0.7228 31468TIP3 H265304 1.690 9.891 5.480 -0.5888 -0.7110 -0.4749 31469TIP3 OH265305 11.435 9.676 0.667 0.2428 0.4533 0.3843 31469TIP3 H165306 11.491 9.696 0.742 0.1913 1.8131 0.0872 31469TIP3 H265307 11.479 9.604 0.622 0.5726 0.0105 1.3777 31470TIP3 OH265308 1.613 3.945 0.750 0.5329 0.0387 -0.0622 31470TIP3 H165309 1.684 3.904 0.701 0.3478 0.5241 -0.7484 31470TIP3 H265310 1.536 3.935 0.694 0.1595 -0.0548 0.4576 31471TIP3 OH265311 6.534 6.274 10.392 0.1368 0.3354 0.0308 31471TIP3 H165312 6.545 6.198 10.449 1.4394 -0.2507 -0.9577 31471TIP3 H265313 6.589 6.342 10.433 2.1459 -0.4784 -1.1359 31472TIP3 OH265314 10.780 6.718 5.430 0.1697 0.1987 0.1691 31472TIP3 H165315 10.860 6.711 5.377 -0.5051 -0.1596 -0.8387 31472TIP3 H265316 10.752 6.809 5.419 0.5855 0.4035 0.7582 31473TIP3 OH265317 0.077 6.162 12.762 -0.2389 0.5090 -0.3167 31473TIP3 H165318 0.119 6.205 12.836 1.4734 1.7143 -1.8940 31473TIP3 H265319 12.120 6.124 12.798 1.5068 -0.7710 2.5727 31474TIP3 OH265320 7.296 2.737 1.745 0.1315 -0.5180 -0.0412 31474TIP3 H165321 7.304 2.743 1.840 -1.1983 -1.2770 0.1476 31474TIP3 H265322 7.354 2.665 1.721 0.5766 -0.2354 0.1765 31475TIP3 OH265323 9.998 11.385 11.952 -0.0457 -0.8841 0.0133 31475TIP3 H165324 10.041 11.301 11.931 0.3464 -0.7986 0.4564 31475TIP3 H265325 9.905 11.367 11.941 0.1274 -0.6811 -2.4030 31476TIP3 OH265326 6.179 10.636 13.136 0.3053 -0.0608 1.2008 31476TIP3 H165327 6.182 10.665 13.045 -0.7767 -0.8492 0.8968 31476TIP3 H265328 6.098 10.673 13.171 -0.1486 -1.1718 1.3422 31477TIP3 OH265329 7.696 2.103 3.000 -0.0159 -0.4416 0.1302 31477TIP3 H165330 7.672 2.076 3.089 -1.4209 -1.2242 -0.4561 31477TIP3 H265331 7.680 2.197 2.998 -1.5574 -0.6816 0.2491 31478TIP3 OH265332 2.580 10.282 2.954 0.3610 0.1168 0.2026 31478TIP3 H165333 2.510 10.230 2.993 -1.1404 3.0645 1.7608 31478TIP3 H265334 2.552 10.294 2.863 0.8460 -1.8183 -0.2597 31479TIP3 OH265335 7.060 3.208 13.131 -0.0979 -0.1559 0.0091 31479TIP3 H165336 7.068 3.274 13.063 -1.6239 0.8799 0.7810 31479TIP3 H265337 7.037 3.128 13.085 -1.8269 0.6951 -0.6685 31480TIP3 OH265338 11.513 6.426 5.237 -0.7012 0.0612 0.1181 31480TIP3 H165339 11.443 6.406 5.176 -1.0315 -0.9952 0.8247 31480TIP3 H265340 11.468 6.456 5.316 -0.3477 -0.2305 0.4351 31481TIP3 OH265341 2.332 3.989 10.807 -0.2529 -0.0440 -0.0791 31481TIP3 H165342 2.376 4.052 10.864 1.4693 -0.6503 -0.6624 31481TIP3 H265343 2.380 3.907 10.821 -1.4993 -0.8551 -0.4333 31482TIP3 OH265344 8.443 9.734 12.260 -0.2654 0.1871 0.6523 31482TIP3 H165345 8.436 9.653 12.209 -1.1083 0.0013 1.0491 31482TIP3 H265346 8.515 9.782 12.218 -1.4368 0.4177 -1.2409 31483TIP3 OH265347 2.359 7.130 15.361 0.3257 0.0306 0.0220 31483TIP3 H165348 2.338 7.155 15.271 -0.1380 1.7581 0.5846 31483TIP3 H265349 2.447 7.091 15.355 -0.9497 -2.8915 -1.6286 31484TIP3 OH265350 11.308 6.871 15.440 -0.0275 0.0380 -0.3456 31484TIP3 H165351 11.384 6.899 15.388 1.6161 -0.7774 1.5315 31484TIP3 H265352 11.274 6.794 15.394 2.8025 -2.0903 0.8662 31485TIP3 OH265353 4.279 6.712 11.156 0.2906 0.4932 -0.2657 31485TIP3 H165354 4.373 6.709 11.137 -0.2585 0.6556 -3.7478 31485TIP3 H265355 4.266 6.642 11.220 2.5060 -1.0565 -1.3375 31486TIP3 OH265356 9.827 1.973 15.391 0.8326 0.1154 0.3725 31486TIP3 H165357 9.733 1.991 15.389 1.1155 1.5895 -0.6651 31486TIP3 H265358 9.856 1.985 15.301 1.8253 -1.5699 0.4204 31487TIP3 OH265359 7.587 2.281 9.816 0.0504 -0.3147 -0.2463 31487TIP3 H165360 7.666 2.266 9.764 -1.0937 0.9050 -2.4926 31487TIP3 H265361 7.576 2.201 9.867 2.7039 -0.5131 0.1705 31488TIP3 OH265362 7.139 9.074 11.998 -0.5795 -0.7448 -0.0041 31488TIP3 H165363 7.045 9.067 11.979 -1.0533 0.1393 1.7246 31488TIP3 H265364 7.148 9.032 12.084 0.4662 -0.1798 0.1770 31489TIP3 OH265365 0.198 8.736 15.145 0.1166 -0.0129 -0.0531 31489TIP3 H165366 0.178 8.794 15.071 -1.1259 0.4901 0.6487 31489TIP3 H265367 0.250 8.789 15.204 0.2303 -0.0837 -0.0892 31490TIP3 OH265368 2.323 3.098 2.965 -0.5017 0.4121 -0.2483 31490TIP3 H165369 2.317 3.187 3.000 -0.3638 0.7358 -1.0209 31490TIP3 H265370 2.368 3.049 3.033 -1.5794 0.6546 0.6805 31491TIP3 OH265371 7.804 10.250 2.335 0.2517 -0.2099 0.1110 31491TIP3 H165372 7.762 10.285 2.413 -0.0718 0.2744 -0.2772 31491TIP3 H265373 7.747 10.178 2.307 1.5993 -1.9857 1.6668 31492TIP3 OH265374 4.610 5.052 14.723 0.8601 -0.2504 -0.5834 31492TIP3 H165375 4.545 5.122 14.726 0.8900 -0.2705 1.0412 31492TIP3 H265376 4.577 4.986 14.784 1.6781 -0.9286 -0.8528 31493TIP3 OH265377 3.917 10.211 5.194 0.3530 -0.2585 -0.2635 31493TIP3 H165378 3.899 10.117 5.188 -0.1378 -0.1507 -0.5487 31493TIP3 H265379 4.013 10.217 5.197 0.5271 -0.6695 -2.6404 31494TIP3 OH265380 7.321 3.505 13.682 0.4199 -0.2606 0.3149 31494TIP3 H165381 7.279 3.421 13.661 -0.0584 -0.1089 0.6619 31494TIP3 H265382 7.415 3.485 13.682 0.4915 -0.2862 -1.9657 31495TIP3 OH265383 2.126 2.507 0.793 -0.8225 -1.2049 -0.1503 31495TIP3 H165384 2.166 2.424 0.766 1.4670 0.0693 -0.9684 31495TIP3 H265385 2.186 2.541 0.860 0.6831 1.6748 -2.7502 31496TIP3 OH265386 11.244 1.824 4.848 0.1172 -0.1477 -0.2643 31496TIP3 H165387 11.207 1.912 4.843 0.8093 0.1659 -0.1067 31496TIP3 H265388 11.189 1.779 4.912 0.8437 0.7561 1.0665 31497TIP3 OH265389 9.211 2.117 2.420 -0.0818 0.9487 0.3923 31497TIP3 H165390 9.227 2.043 2.478 1.2828 0.8214 -0.1096 31497TIP3 H265391 9.202 2.193 2.478 -3.8482 0.1780 1.1356 31498TIP3 OH265392 8.885 0.714 12.989 -0.1150 0.3655 -0.8102 31498TIP3 H165393 8.822 0.722 13.060 0.7748 0.4377 -0.0079 31498TIP3 H265394 8.953 0.778 13.010 1.4734 -1.3686 -0.3048 31499TIP3 OH265395 2.002 9.381 0.514 0.0056 -0.7440 0.3586 31499TIP3 H165396 2.089 9.350 0.491 0.7150 -0.2965 2.2475 31499TIP3 H265397 2.017 9.464 0.560 -1.5441 0.1859 -0.7174 31500TIP3 OH265398 9.884 2.081 13.189 -0.6252 0.0993 -0.2241 31500TIP3 H165399 9.979 2.068 13.188 -0.8292 -2.5356 -3.0462 31500TIP3 H265400 9.872 2.169 13.224 2.7961 0.3422 0.7257 31501TIP3 OH265401 4.830 10.594 9.982 -0.4409 0.2974 0.0487 31501TIP3 H165402 4.826 10.522 10.045 2.5123 0.9022 1.0867 31501TIP3 H265403 4.843 10.552 9.897 3.2581 -0.5258 0.8680 31502TIP3 OH265404 11.651 1.114 15.353 -0.0535 0.4033 0.0408 31502TIP3 H165405 11.588 1.186 15.362 -1.0788 -0.1719 -1.9642 31502TIP3 H265406 11.596 1.036 15.342 0.6963 0.2682 -5.3525 31503TIP3 OH265407 8.587 5.038 9.928 0.3995 -0.0247 0.2832 31503TIP3 H165408 8.666 5.020 9.876 1.1483 0.9415 1.0328 31503TIP3 H265409 8.594 5.132 9.949 -0.5038 -0.1320 1.0891 31504TIP3 OH265410 12.076 6.105 6.438 -0.5835 0.1562 -0.2942 31504TIP3 H165411 12.026 6.104 6.520 0.1214 0.7874 0.1482 31504TIP3 H265412 12.060 6.192 6.401 -0.6696 -0.0253 -0.6914 31505TIP3 OH265413 1.321 1.510 3.070 -0.0241 -0.0995 0.1031 31505TIP3 H165414 1.372 1.575 3.118 0.5977 -0.0774 -0.5777 31505TIP3 H265415 1.310 1.548 2.983 -0.4425 -0.4990 -0.0197 31506TIP3 OH265416 4.781 1.713 1.956 0.3393 0.2274 -0.2823 31506TIP3 H165417 4.806 1.805 1.963 -0.0007 0.4018 -1.2836 31506TIP3 H265418 4.717 1.710 1.885 1.2965 -0.9590 -1.1486 31507TIP3 OH265419 11.514 10.816 0.292 -0.3902 -0.0021 0.5044 31507TIP3 H165420 11.579 10.763 0.337 1.1931 -0.1333 -1.7411 31507TIP3 H265421 11.441 10.757 0.276 0.2357 -0.7511 0.3746 31508TIP3 OH265422 11.660 8.091 10.583 0.4807 -0.2282 -0.2268 31508TIP3 H165423 11.705 8.047 10.511 -0.1606 -1.4811 0.1153 31508TIP3 H265424 11.701 8.056 10.662 -0.0399 -0.2259 0.0512 31509TIP3 OH265425 3.838 7.296 1.699 -0.3043 -0.7148 0.3173 31509TIP3 H165426 3.792 7.235 1.756 -0.3710 0.0799 1.1454 31509TIP3 H265427 3.813 7.271 1.610 -1.0451 -1.3117 0.6877 31510TIP3 OH265428 4.361 1.185 9.474 0.3703 0.5301 -0.4878 31510TIP3 H165429 4.276 1.179 9.431 1.5140 -0.1523 -2.8388 31510TIP3 H265430 4.404 1.259 9.432 1.4138 0.0718 -0.2614 31511TIP3 OH265431 9.901 3.616 3.615 0.6618 -0.0396 -0.3018 31511TIP3 H165432 9.912 3.551 3.684 1.0985 0.7668 0.4035 31511TIP3 H265433 9.842 3.681 3.651 1.1708 0.5736 -0.5436 31512TIP3 OH265434 0.637 10.831 3.065 -0.0507 -0.7805 0.0791 31512TIP3 H165435 0.572 10.888 3.106 -0.2796 -0.6449 -0.4763 31512TIP3 H265436 0.598 10.805 2.982 1.1310 0.3524 -0.8735 31513TIP3 OH265437 4.403 7.856 12.987 0.1262 -0.0390 -0.0919 31513TIP3 H165438 4.469 7.787 12.983 -0.1974 -0.2906 -1.9616 31513TIP3 H265439 4.323 7.812 13.015 0.7588 0.3404 2.6030 31514TIP3 OH265440 4.309 10.868 10.767 -0.0897 0.6220 -0.0345 31514TIP3 H165441 4.266 10.811 10.703 -1.1976 0.3898 0.8580 31514TIP3 H265442 4.268 10.954 10.754 -1.1102 0.3315 1.0173 31515TIP3 OH265443 3.917 2.499 0.233 -0.1645 0.2657 -0.3338 31515TIP3 H165444 3.833 2.537 0.257 -0.8657 -0.1053 -2.0745 31515TIP3 H265445 3.975 2.575 0.221 0.5058 0.4711 3.1250 31516TIP3 OH265446 4.034 11.460 3.674 -0.3803 -0.7326 -0.2004 31516TIP3 H165447 3.996 11.506 3.600 0.8600 -1.9426 -1.6734 31516TIP3 H265448 3.974 11.387 3.691 -0.7441 -0.3664 0.1009 31517TIP3 OH265449 3.632 5.646 10.730 -0.3459 -0.0662 -0.6205 31517TIP3 H165450 3.639 5.574 10.794 -0.3213 2.0938 2.0164 31517TIP3 H265451 3.698 5.627 10.664 -1.4746 -3.2829 -1.0025 31518TIP3 OH265452 10.000 10.566 12.075 -0.3995 0.5962 -0.3942 31518TIP3 H165453 10.050 10.632 12.124 -0.2049 -0.2540 0.5717 31518TIP3 H265454 9.909 10.586 12.094 -0.3473 0.6742 -0.2201 31519TIP3 OH265455 4.892 10.438 0.720 0.4044 -0.4147 -0.1266 31519TIP3 H165456 4.980 10.454 0.685 -0.1517 0.8000 -1.0694 31519TIP3 H265457 4.844 10.398 0.648 -1.0145 2.9399 -1.2811 31520TIP3 OH265458 7.416 5.175 1.560 -0.4119 -0.1492 0.0753 31520TIP3 H165459 7.372 5.199 1.478 1.2298 0.7547 -0.5941 31520TIP3 H265460 7.405 5.080 1.565 2.3821 -0.8538 -3.1136 31521TIP3 OH265461 4.162 5.527 14.670 0.4525 -0.8681 0.6851 31521TIP3 H165462 4.145 5.443 14.627 -2.4404 -0.2726 0.5006 31521TIP3 H265463 4.077 5.571 14.673 2.1652 3.0424 -1.1516 31522TIP3 OH265464 1.946 3.701 4.484 0.4282 0.3827 -0.4986 31522TIP3 H165465 2.030 3.664 4.509 -0.2447 -0.2933 0.8561 31522TIP3 H265466 1.928 3.665 4.397 0.2920 -1.6599 0.3356 31523TIP3 OH265467 9.028 6.168 4.514 -0.2442 -0.3940 -0.1178 31523TIP3 H165468 9.124 6.161 4.506 -0.1379 0.7182 0.0729 31523TIP3 H265469 9.014 6.241 4.573 -1.2349 1.4853 -2.5058 31524TIP3 OH265470 11.514 4.495 2.300 0.3720 -0.0980 -0.1333 31524TIP3 H165471 11.593 4.544 2.279 -0.2040 0.5529 -0.8807 31524TIP3 H265472 11.469 4.549 2.365 -0.1110 0.2331 -0.7258 31525TIP3 OH265473 6.284 3.640 1.041 0.1730 -0.0747 0.0314 31525TIP3 H165474 6.366 3.670 1.080 -0.3562 0.4566 0.7607 31525TIP3 H265475 6.292 3.544 1.039 0.1777 -0.1292 1.5611 31526TIP3 OH265476 2.703 9.507 14.315 -0.0587 0.2351 0.1314 31526TIP3 H165477 2.753 9.431 14.344 0.7979 0.0882 -1.6090 31526TIP3 H265478 2.613 9.490 14.343 0.3128 -0.9084 0.6639 31527TIP3 OH265479 8.799 5.231 14.520 -0.1199 -0.7518 0.0893 31527TIP3 H165480 8.758 5.291 14.458 -0.4899 -2.2825 -1.2217 31527TIP3 H265481 8.730 5.213 14.584 -0.5624 -1.0374 -0.4549 31528TIP3 OH265482 0.770 10.852 0.155 0.3493 1.2695 0.3411 31528TIP3 H165483 0.810 10.938 0.166 -0.9466 1.8565 0.5793 31528TIP3 H265484 0.682 10.861 0.191 0.9649 -0.8427 2.6685 31529TIP3 OH265485 0.998 0.528 11.430 0.1745 0.5269 0.3256 31529TIP3 H165486 1.015 0.604 11.375 2.0623 1.0450 1.5599 31529TIP3 H265487 1.083 0.486 11.442 -0.6518 -1.1994 0.5429 31530TIP3 OH265488 0.061 11.867 14.074 0.0005 -0.1537 -0.3182 31530TIP3 H165489 0.038 11.890 13.984 -1.0655 0.1058 0.0112 31530TIP3 H265490 0.054 11.772 14.077 0.0648 -0.1663 -0.5075 31531TIP3 OH265491 5.475 3.709 13.867 0.0365 -0.0228 0.5078 31531TIP3 H165492 5.566 3.691 13.894 -0.2238 0.0495 1.4894 31531TIP3 H265493 5.446 3.778 13.927 -0.3474 0.6727 -0.4581 31532TIP3 OH265494 0.275 9.263 10.740 -0.2315 -0.1840 0.0697 31532TIP3 H165495 0.354 9.317 10.737 0.2951 -0.6986 2.5009 31532TIP3 H265496 0.226 9.288 10.661 2.2834 0.1906 -1.5111 31533TIP3 OH265497 7.732 3.304 12.105 0.0100 -0.2991 -0.1960 31533TIP3 H165498 7.683 3.359 12.044 0.7032 1.1784 0.5270 31533TIP3 H265499 7.819 3.343 12.108 0.1586 -0.6896 1.3069 31534TIP3 OH265500 4.866 11.900 11.656 -0.3808 -1.0144 -0.4331 31534TIP3 H165501 4.872 11.810 11.625 -0.7511 -1.8498 1.7188 31534TIP3 H265502 4.873 11.953 11.577 -1.6271 -2.9582 -1.9450 31535TIP3 OH265503 6.699 10.385 2.161 -0.3024 0.4842 0.4570 31535TIP3 H165504 6.737 10.470 2.140 -0.1381 -0.0331 -1.6141 31535TIP3 H265505 6.775 10.329 2.179 -0.4327 0.8601 2.3204 31536TIP3 OH265506 6.857 3.177 10.553 0.1881 0.6066 0.1798 31536TIP3 H165507 6.855 3.111 10.484 -0.5770 0.6269 0.1677 31536TIP3 H265508 6.769 3.215 10.552 0.3544 1.0253 0.7612 31537TIP3 OH265509 5.162 11.074 0.469 -0.1721 0.0413 0.2984 31537TIP3 H165510 5.177 11.073 0.374 -1.3246 -0.0486 0.1048 31537TIP3 H265511 5.094 11.009 0.483 -0.2182 0.2677 1.1593 31538TIP3 OH265512 0.066 4.347 1.696 -0.0010 0.4523 0.1809 31538TIP3 H165513 0.038 4.380 1.611 -0.8715 -2.2126 -0.6662 31538TIP3 H265514 0.162 4.351 1.693 -0.0329 0.6358 -0.8045 31539TIP3 OH265515 9.237 11.916 14.947 -0.1433 -0.2474 -0.3675 31539TIP3 H165516 9.317 11.946 14.989 -0.5725 0.1364 0.2001 31539TIP3 H265517 9.255 11.825 14.922 0.4632 -0.1619 -0.2404 31540TIP3 OH265518 2.370 6.559 13.827 0.1015 0.1158 0.6028 31540TIP3 H165519 2.431 6.582 13.757 0.6673 2.9282 1.8591 31540TIP3 H265520 2.296 6.618 13.815 -1.5327 -1.8735 0.3020 31541TIP3 OH265521 4.062 2.607 4.332 -0.8098 0.0964 0.2205 31541TIP3 H165522 4.141 2.633 4.286 -0.4319 1.8505 1.7309 31541TIP3 H265523 4.029 2.532 4.284 1.6620 -0.5562 -0.5736 31542TIP3 OH265524 8.275 10.598 13.603 -0.3864 -0.5925 -0.5904 31542TIP3 H165525 8.221 10.557 13.536 0.0773 -2.0882 -0.0872 31542TIP3 H265526 8.364 10.566 13.586 -0.1696 -0.5554 0.3919 31543TIP3 OH265527 6.640 8.714 13.105 -0.1644 -0.2006 -0.0516 31543TIP3 H165528 6.636 8.702 13.200 -1.6693 -0.0931 -0.0825 31543TIP3 H265529 6.688 8.637 13.073 0.1287 -0.3682 0.7643 31544TIP3 OH265530 8.973 0.301 14.820 -0.0927 -0.5964 -0.6805 31544TIP3 H165531 8.894 0.312 14.872 0.6597 0.7658 0.2304 31544TIP3 H265532 9.028 0.242 14.872 0.4531 0.3661 -0.1401 31545TIP3 OH265533 5.734 4.668 3.760 0.1347 -0.2844 -0.3161 31545TIP3 H165534 5.663 4.647 3.699 -1.1634 -3.0503 1.9042 31545TIP3 H265535 5.695 4.731 3.821 0.8702 1.1056 -1.2256 31546TIP3 OH265536 2.292 8.318 6.473 -0.0953 -0.1040 -0.7006 31546TIP3 H165537 2.366 8.314 6.412 0.4515 -1.2385 0.0284 31546TIP3 H265538 2.217 8.289 6.421 0.0164 0.7001 -1.3375 31547TIP3 OH265539 1.123 10.587 5.283 0.7350 0.3491 -0.4003 31547TIP3 H165540 1.151 10.666 5.238 -1.7811 0.6053 -1.7240 31547TIP3 H265541 1.091 10.529 5.214 -2.9132 0.5862 0.8201 31548TIP3 OH265542 6.686 10.466 4.597 0.5276 -0.1638 0.0096 31548TIP3 H165543 6.718 10.377 4.584 -0.2173 -0.1901 -1.9869 31548TIP3 H265544 6.603 10.455 4.644 -0.5929 -0.7266 -1.9924 31549TIP3 OH265545 9.311 4.252 4.323 0.2552 0.0027 0.2763 31549TIP3 H165546 9.356 4.199 4.257 0.1793 2.0308 -1.5116 31549TIP3 H265547 9.240 4.197 4.354 0.4295 -1.0984 -1.1867 31550TIP3 OH265548 4.602 0.120 1.461 -0.6237 -0.2315 -0.2336 31550TIP3 H165549 4.513 0.090 1.480 0.0373 -1.2705 1.4844 31550TIP3 H265550 4.651 0.100 1.541 0.8045 1.8057 -0.5246 31551TIP3 OH265551 0.057 11.955 3.044 0.0903 0.5789 -0.3650 31551TIP3 H165552 12.111 11.964 2.978 0.1496 0.4179 -0.4510 31551TIP3 H265553 0.019 11.990 3.124 -0.2463 0.0768 -0.3044 31552TIP3 OH265554 8.744 9.139 4.889 0.3986 -0.0462 -0.3601 31552TIP3 H165555 8.677 9.079 4.854 1.2304 -0.5225 -1.1805 31552TIP3 H265556 8.776 9.187 4.812 0.4024 0.7908 0.1537 31553TIP3 OH265557 6.392 3.268 4.499 0.2553 0.1727 -0.8673 31553TIP3 H165558 6.433 3.341 4.452 0.5429 -0.7296 -2.0996 31553TIP3 H265559 6.465 3.225 4.544 0.0414 0.8010 0.0952 31554TIP3 OH265560 7.797 10.116 11.852 -0.6191 0.0151 0.2460 31554TIP3 H165561 7.859 10.186 11.869 0.2295 -0.5330 -0.4805 31554TIP3 H265562 7.827 10.044 11.908 -0.3014 -0.4014 -0.4358 31555TIP3 OH265563 8.941 5.573 1.621 -0.2351 -0.1243 0.7248 31555TIP3 H165564 8.891 5.494 1.641 0.1636 -1.0382 -1.5123 31555TIP3 H265565 8.896 5.611 1.546 2.2382 -0.9472 -1.3290 31556TIP3 OH265566 9.967 2.119 9.333 -0.1216 -0.7193 -0.5319 31556TIP3 H165567 9.934 2.045 9.284 1.2047 -1.6588 -0.0792 31556TIP3 H265568 10.062 2.116 9.320 0.3824 -1.3661 2.4484 31557TIP3 OH265569 4.488 8.923 10.927 0.4215 -0.2983 0.3336 31557TIP3 H165570 4.499 8.944 10.834 0.1278 -0.7782 0.1853 31557TIP3 H265571 4.464 9.006 10.968 -0.5130 -0.2857 -0.2002 31558TIP3 OH265572 2.469 3.984 11.392 0.7628 0.1740 0.0848 31558TIP3 H165573 2.456 4.037 11.314 0.6316 -0.0247 -0.0275 31558TIP3 H265574 2.480 4.047 11.463 2.1007 0.3865 -0.2856 31559TIP3 OH265575 10.828 1.611 5.114 -0.2737 0.4110 0.1969 31559TIP3 H165576 10.867 1.530 5.147 -1.2604 0.2612 1.0339 31559TIP3 H265577 10.734 1.598 5.122 -0.5187 0.8482 -1.6207 31560TIP3 OH265578 7.586 1.089 13.614 0.5095 0.0518 -0.5962 31560TIP3 H165579 7.564 1.176 13.648 -1.1440 -0.4470 -0.2877 31560TIP3 H265580 7.668 1.066 13.656 0.4203 1.0238 0.1369 31561TIP3 OH265581 7.358 0.910 12.141 0.6578 -0.1346 -0.1214 31561TIP3 H165582 7.285 0.953 12.096 1.9745 0.8655 -1.3990 31561TIP3 H265583 7.322 0.827 12.170 -0.6428 -0.2640 -1.9173 31562TIP3 OH265584 10.492 2.090 13.331 0.6879 0.4873 -0.3537 31562TIP3 H165585 10.419 2.093 13.269 2.2106 0.0513 -2.2941 31562TIP3 H265586 10.522 2.000 13.328 0.9837 0.5324 0.8470 31563TIP3 OH265587 7.560 4.866 10.605 0.1287 -0.4673 -0.3287 31563TIP3 H165588 7.592 4.917 10.679 -0.5074 -1.2910 0.5269 31563TIP3 H265589 7.634 4.864 10.544 0.5147 0.5701 0.0863 31564TIP3 OH265590 1.289 10.023 2.048 0.6776 -0.1998 -0.2357 31564TIP3 H165591 1.369 10.071 2.024 -0.1080 1.7229 0.7628 31564TIP3 H265592 1.308 9.988 2.135 0.1654 1.0382 0.4049 31565TIP3 OH265593 8.959 2.919 10.922 0.3592 0.0734 -0.3274 31565TIP3 H165594 8.986 3.002 10.962 0.4840 -0.2546 0.2809 31565TIP3 H265595 8.882 2.941 10.871 -1.0768 0.1255 1.7518 31566TIP3 OH265596 2.117 11.512 4.704 -0.5775 0.3795 0.4214 31566TIP3 H165597 2.125 11.607 4.702 -0.3513 0.3529 0.1222 31566TIP3 H265598 2.106 11.486 4.613 3.4107 -0.2240 -0.0733 31567TIP3 OH265599 2.883 6.788 14.574 0.0019 -0.6875 -0.1657 31567TIP3 H165600 2.934 6.742 14.507 1.3802 -0.7933 0.9196 31567TIP3 H265601 2.799 6.742 14.576 0.1777 -1.0967 -1.3431 31568TIP3 OH265602 11.211 6.186 12.231 -0.1499 0.3302 -0.1637 31568TIP3 H165603 11.184 6.269 12.269 2.7969 1.5199 -0.3982 31568TIP3 H265604 11.214 6.202 12.137 2.4553 0.7666 -0.0946 31569TIP3 OH265605 5.894 8.351 12.258 0.4426 0.3768 0.0937 31569TIP3 H165606 5.887 8.298 12.178 1.1487 0.1864 0.1489 31569TIP3 H265607 5.804 8.370 12.282 0.1148 -1.4389 0.4912 31570TIP3 OH265608 1.151 6.686 10.529 -0.0689 -0.7370 -0.1811 31570TIP3 H165609 1.080 6.748 10.510 0.7045 0.2890 0.1438 31570TIP3 H265610 1.121 6.603 10.493 -0.8580 -0.0218 -1.2322 31571TIP3 OH265611 0.094 1.449 1.485 -0.2940 0.2055 0.4497 31571TIP3 H165612 0.030 1.432 1.554 -0.3357 1.1292 0.6637 31571TIP3 H265613 0.117 1.363 1.450 -1.6585 -0.1368 0.3578 31572TIP3 OH265614 3.637 6.063 12.966 0.2893 0.6614 -0.0306 31572TIP3 H165615 3.555 6.015 12.975 0.9159 -0.6265 -0.9034 31572TIP3 H265616 3.638 6.124 13.039 -1.1365 0.2357 0.3647 31573TIP3 OH265617 10.092 0.350 13.250 -0.2095 0.2712 0.6586 31573TIP3 H165618 10.145 0.429 13.244 -2.7067 1.9348 -2.4651 31573TIP3 H265619 10.127 0.293 13.181 -1.6920 0.9374 -0.6901 31574TIP3 OH265620 7.478 7.160 13.509 0.3382 -0.6012 -0.1159 31574TIP3 H165621 7.447 7.074 13.537 -0.0079 -0.1253 0.9959 31574TIP3 H265622 7.517 7.198 13.587 1.1493 -0.0278 -0.7806 31575TIP3 OH265623 8.736 3.517 5.472 0.2200 -0.0062 0.0250 31575TIP3 H165624 8.706 3.442 5.421 -1.9994 0.5361 0.4342 31575TIP3 H265625 8.821 3.490 5.507 0.3461 -1.5724 -1.3700 31576TIP3 OH265626 2.286 10.946 3.304 -0.7094 -0.8865 0.1265 31576TIP3 H165627 2.263 10.856 3.281 -0.2467 -1.3613 1.3874 31576TIP3 H265628 2.335 10.937 3.386 0.2617 0.4271 -0.2724 31577TIP3 OH265629 7.813 8.536 4.392 -0.5252 0.8369 -0.3526 31577TIP3 H165630 7.816 8.600 4.463 0.4152 0.9600 -0.4894 31577TIP3 H265631 7.776 8.584 4.318 -1.0972 0.8319 -0.0761 31578TIP3 OH265632 11.231 10.381 0.506 0.5256 -0.3286 0.0382 31578TIP3 H165633 11.282 10.411 0.582 -1.3279 2.1387 0.4160 31578TIP3 H265634 11.280 10.414 0.430 0.8946 -0.3271 0.2733 31579TIP3 OH265635 6.651 10.326 0.033 0.7133 0.5148 -0.0192 31579TIP3 H165636 6.566 10.363 0.055 0.8271 0.7000 0.1047 31579TIP3 H265637 6.674 10.272 0.109 1.0737 1.0988 0.2942 31580TIP3 OH265638 9.706 12.104 1.627 -0.7260 -0.3326 -0.1470 31580TIP3 H165639 9.718 12.057 1.710 -1.3543 -0.7150 -0.2644 31580TIP3 H265640 9.661 12.041 1.571 -1.4457 0.3590 -0.3535 31581TIP3 OH265641 0.399 0.951 5.081 0.4436 0.5924 0.7371 31581TIP3 H165642 0.438 1.037 5.066 0.3985 0.2081 -2.2217 31581TIP3 H265643 0.305 0.969 5.088 0.3660 0.7733 -0.4979 31582TIP3 OH265644 8.020 11.202 10.235 0.3896 0.1068 -0.4542 31582TIP3 H165645 8.007 11.110 10.211 -1.2456 0.0366 0.5189 31582TIP3 H265646 7.947 11.248 10.194 0.7394 0.8445 -0.2626 31583TIP3 OH265647 11.876 4.550 1.831 0.0585 -0.2410 -0.0034 31583TIP3 H165648 11.788 4.513 1.833 -0.0060 -0.1864 -1.1597 31583TIP3 H265649 11.934 4.474 1.839 -0.0852 -0.3174 0.3379 31584TIP3 OH265650 5.338 7.717 10.914 -0.0275 0.2355 0.4052 31584TIP3 H165651 5.423 7.696 10.954 0.7164 -0.5430 -1.4732 31584TIP3 H265652 5.356 7.794 10.859 -0.1949 -0.6960 -0.9983 31585TIP3 OH265653 1.969 7.725 11.079 -0.4306 0.0854 0.3934 31585TIP3 H165654 2.035 7.660 11.104 -0.6903 0.0220 0.9141 31585TIP3 H265655 1.885 7.683 11.097 -0.6036 0.4403 0.4288 31586TIP3 OH265656 11.947 10.129 3.493 0.4972 -0.2555 0.1052 31586TIP3 H165657 12.005 10.101 3.423 1.2336 0.5355 0.3866 31586TIP3 H265658 11.877 10.178 3.449 1.3105 0.8079 -0.0356 31587TIP3 OH265659 2.145 10.918 5.113 0.6622 0.4353 0.2931 31587TIP3 H165660 2.084 10.906 5.185 1.9066 -2.0520 1.0480 31587TIP3 H265661 2.090 10.916 5.034 -0.4975 1.0848 1.0640 31588TIP3 OH265662 11.623 1.411 5.069 -0.0536 -0.5416 -0.3876 31588TIP3 H165663 11.678 1.488 5.072 1.3682 -1.5258 -0.2959 31588TIP3 H265664 11.608 1.395 4.976 -0.9941 0.2612 -0.3886 31589TIP3 OH265665 3.217 0.700 12.800 -0.3964 -0.1084 -0.2508 31589TIP3 H165666 3.298 0.664 12.765 -0.4678 -0.6594 0.1433 31589TIP3 H265667 3.243 0.749 12.877 0.0099 2.6609 -2.0129 31590TIP3 OH265668 0.186 9.562 5.856 -0.5137 0.3249 -0.2624 31590TIP3 H165669 0.187 9.638 5.915 -0.1386 -0.4362 0.7454 31590TIP3 H265670 0.115 9.580 5.795 -0.6022 1.3653 0.1309 31591TIP3 OH265671 0.509 0.981 12.922 0.7299 0.0747 0.1039 31591TIP3 H165672 0.437 1.002 12.863 -0.2158 1.1922 1.5599 31591TIP3 H265673 0.575 0.939 12.867 -0.5419 0.0970 -1.4995 31592TIP3 OH265674 11.584 11.618 3.313 0.0342 0.4744 -0.1689 31592TIP3 H165675 11.541 11.535 3.336 1.5872 -0.2078 0.4507 31592TIP3 H265676 11.524 11.685 3.343 -2.0912 -0.3602 -2.2378 31593TIP3 OH265677 2.479 5.477 3.967 0.2231 0.1040 -0.3624 31593TIP3 H165678 2.433 5.559 3.948 0.9934 0.6225 -0.0321 31593TIP3 H265679 2.520 5.491 4.052 1.6145 -0.0470 -0.9727 31594TIP3 OH265680 5.934 1.892 2.186 0.1628 0.0181 -0.0555 31594TIP3 H165681 6.008 1.833 2.168 -1.0622 -1.0882 -1.8133 31594TIP3 H265682 5.861 1.853 2.138 -1.9981 0.2205 2.8160 31595TIP3 OH265683 9.224 6.543 10.305 -0.2649 0.3842 -0.2785 31595TIP3 H165684 9.304 6.575 10.263 0.2113 0.6803 0.8078 31595TIP3 H265685 9.229 6.448 10.296 -0.4982 0.4751 -1.4455 31596TIP3 OH265686 9.595 2.038 3.194 -0.8421 -0.0600 0.4935 31596TIP3 H165687 9.600 1.947 3.225 2.1558 -0.7188 -1.4751 31596TIP3 H265688 9.534 2.036 3.121 -1.4187 -0.2897 0.9734 31597TIP3 OH265689 3.925 3.349 5.242 0.5981 0.1568 -0.0249 31597TIP3 H165690 3.979 3.428 5.246 1.4577 -0.4840 1.7365 31597TIP3 H265691 3.987 3.277 5.246 -0.1650 -0.6637 -1.7301 31598TIP3 OH265692 10.018 0.310 10.811 0.1010 0.2076 0.0111 31598TIP3 H165693 10.055 0.330 10.725 -0.2619 -0.4320 -0.2911 31598TIP3 H265694 10.079 0.247 10.849 -0.4549 -0.5268 -0.3162 31599TIP3 OH265695 1.891 5.504 3.829 0.1797 0.1010 -0.1656 31599TIP3 H165696 1.923 5.454 3.903 -1.8767 0.3370 0.9583 31599TIP3 H265697 1.961 5.566 3.809 0.5088 0.5290 2.0785 31600TIP3 OH265698 8.197 3.734 14.326 0.4221 -0.4937 0.4247 31600TIP3 H165699 8.196 3.752 14.420 -1.2614 -1.0442 0.5376 31600TIP3 H265700 8.170 3.643 14.319 -0.9889 -0.0180 -0.6572 31601TIP3 OH265701 10.017 4.995 13.289 -0.1164 -0.1997 0.3983 31601TIP3 H165702 9.966 5.033 13.218 -0.5319 2.2347 1.8622 31601TIP3 H265703 9.951 4.970 13.354 0.3709 0.2096 1.0660 31602TIP3 OH265704 0.063 11.644 12.668 0.2849 0.1785 -0.1184 31602TIP3 H165705 0.103 11.731 12.667 -2.1418 1.3715 -0.1366 31602TIP3 H265706 0.031 11.633 12.757 -2.0674 0.6639 -0.8359 31603TIP3 OH265707 4.280 7.105 1.738 0.8706 0.0501 -1.7612 31603TIP3 H165708 4.349 7.053 1.780 -0.4548 -0.0550 0.4629 31603TIP3 H265709 4.199 7.058 1.759 -0.4161 2.9357 0.3861 31604TIP3 OH265710 6.133 0.091 0.722 0.2140 0.5035 -0.5513 31604TIP3 H165711 6.173 0.149 0.786 -0.3783 -0.5118 0.7903 31604TIP3 H265712 6.038 0.098 0.737 0.1518 -1.7296 0.5637 31605TIP3 OH265713 1.226 12.065 1.269 -0.1399 0.5931 -0.1452 31605TIP3 H165714 1.287 12.021 1.328 0.6872 2.6866 0.6417 31605TIP3 H265715 1.180 11.993 1.225 -0.1323 -1.0664 2.3462 31606TIP3 OH265716 6.790 9.279 1.198 0.4114 0.0919 -0.0311 31606TIP3 H165717 6.731 9.240 1.263 1.4732 -1.3108 0.1457 31606TIP3 H265718 6.750 9.256 1.114 -0.4764 1.1190 0.0852 31607TIP3 OH265719 8.870 3.732 0.321 0.2956 -0.3896 -0.2967 31607TIP3 H165720 8.814 3.809 0.310 0.1148 -0.4629 0.1208 31607TIP3 H265721 8.832 3.685 0.395 -0.1679 -1.3844 -1.1372 31608TIP3 OH265722 1.686 1.289 11.979 0.6395 -0.5067 0.2755 31608TIP3 H165723 1.679 1.334 12.063 2.3615 1.3093 -0.4735 31608TIP3 H265724 1.766 1.325 11.939 0.0024 -1.4763 -2.0399 31609TIP3 OH265725 2.859 9.331 0.018 -0.0274 -0.1271 0.3064 31609TIP3 H165726 2.777 9.351 0.064 -0.7848 -3.7767 0.7903 31609TIP3 H265727 2.926 9.335 0.086 -0.2498 0.0416 0.5175 31610TIP3 OH265728 7.066 11.353 1.002 -0.0281 -0.9612 -0.3083 31610TIP3 H165729 7.058 11.433 1.054 0.9676 -0.9945 -0.0851 31610TIP3 H265730 6.990 11.300 1.028 0.4196 -0.9662 1.1031 31611TIP3 OH265731 5.071 9.778 0.119 0.0746 0.2522 -0.5484 31611TIP3 H165732 5.161 9.786 0.151 0.2305 1.2175 -1.2079 31611TIP3 H265733 5.039 9.697 0.159 1.8993 -1.2370 -1.9336 31612TIP3 OH265734 9.483 8.180 1.193 0.3100 0.0585 0.4067 31612TIP3 H165735 9.456 8.227 1.272 -1.3185 2.8664 -1.6176 31612TIP3 H265736 9.521 8.248 1.137 -0.7275 -1.2849 -2.1005 31613TIP3 OH265737 1.782 10.210 6.395 -0.1612 -0.4447 0.3493 31613TIP3 H165738 1.873 10.232 6.376 -0.6123 1.3884 0.0988 31613TIP3 H265739 1.747 10.288 6.438 -1.8899 -0.7242 -0.4620 31614TIP3 OH265740 1.116 5.497 2.911 0.3446 -0.3655 0.1246 31614TIP3 H165741 1.168 5.524 2.988 -0.9086 -1.0447 1.2542 31614TIP3 H265742 1.083 5.578 2.875 1.5970 0.0286 -0.1938 31615TIP3 OH265743 8.366 10.917 0.398 0.1028 0.2141 -0.5338 31615TIP3 H165744 8.290 10.938 0.343 1.1294 2.1127 -1.3170 31615TIP3 H265745 8.441 10.936 0.342 1.2021 -2.0095 0.0913 31616TIP3 OH265746 3.963 5.115 14.056 -0.0046 -0.7997 0.1871 31616TIP3 H165747 3.936 5.192 14.007 -0.9261 -0.7936 0.7009 31616TIP3 H265748 3.978 5.048 13.989 -1.4961 -0.8665 -0.1095 31617TIP3 OH265749 3.769 9.073 3.097 -0.4262 0.2227 0.2942 31617TIP3 H165750 3.762 9.137 3.027 -1.0214 0.8023 0.8700 31617TIP3 H265751 3.787 9.125 3.176 0.3327 -0.4243 0.5665 31618TIP3 OH265752 3.773 4.006 10.018 0.4411 -0.3188 -0.0925 31618TIP3 H165753 3.701 4.007 10.082 0.1280 0.0997 -0.4503 31618TIP3 H265754 3.848 4.041 10.066 -0.1135 1.2535 -0.3205 31619TIP3 OH265755 9.353 5.158 13.538 0.2985 -0.0038 -0.0352 31619TIP3 H165756 9.375 5.098 13.609 -0.3465 -0.8514 -0.5402 31619TIP3 H265757 9.384 5.114 13.459 -0.5233 0.1406 -0.4464 31620TIP3 OH265758 10.032 4.282 13.711 0.5045 0.2964 -0.3503 31620TIP3 H165759 10.088 4.264 13.635 2.6375 1.6660 0.8092 31620TIP3 H265760 10.083 4.341 13.766 -1.0741 -0.4051 2.0442 31621TIP3 OH265761 5.237 1.650 12.156 -0.6207 0.1312 0.3935 31621TIP3 H165762 5.231 1.631 12.062 -0.7952 -1.2349 0.6678 31621TIP3 H265763 5.191 1.577 12.198 -1.0733 1.0363 1.5208 31622TIP3 OH265764 6.857 11.131 1.496 0.2859 0.3121 0.3067 31622TIP3 H165765 6.810 11.050 1.473 -2.0068 1.3696 0.9732 31622TIP3 H265766 6.844 11.189 1.421 0.5747 0.6148 0.4864 31623TIP3 OH265767 1.648 5.715 10.501 -0.0744 0.1645 0.0793 31623TIP3 H165768 1.600 5.796 10.481 -1.4376 -0.6428 -0.0381 31623TIP3 H265769 1.694 5.694 10.419 -2.8081 -1.2083 -1.2473 31624TIP3 OH265770 6.648 10.344 14.633 0.2102 0.0720 0.1106 31624TIP3 H165771 6.561 10.380 14.645 -0.1212 0.1740 -2.2997 31624TIP3 H265772 6.655 10.277 14.702 -1.0754 1.1968 1.4073 31625TIP3 OH265773 7.595 2.689 1.323 -0.1943 -0.1602 0.6013 31625TIP3 H165774 7.506 2.723 1.322 -0.3644 -0.5095 1.9655 31625TIP3 H265775 7.592 2.615 1.384 1.0217 -0.1693 0.6772 31626TIP3 OH265776 0.418 5.026 12.719 -0.3029 -0.4809 -0.7614 31626TIP3 H165777 0.339 4.978 12.745 -0.5850 -0.0593 -0.8284 31626TIP3 H265778 0.386 5.114 12.699 0.5920 0.7256 2.4333 31627TIP3 OH265779 2.622 0.449 13.321 0.3370 0.1662 -0.4880 31627TIP3 H165780 2.628 0.530 13.270 3.5194 2.2921 2.7275 31627TIP3 H265781 2.707 0.407 13.309 0.4340 -0.2693 1.3939 31628TIP3 OH265782 12.040 12.021 4.749 -0.1095 -0.2712 -0.2952 31628TIP3 H165783 11.958 12.028 4.797 0.3700 -0.8223 0.6558 31628TIP3 H265784 12.022 12.058 4.663 -0.9971 0.7790 0.3255 31629TIP3 OH265785 6.615 3.119 3.097 -0.3967 0.7160 -0.2192 31629TIP3 H165786 6.536 3.128 3.150 -0.9732 0.6112 -1.0429 31629TIP3 H265787 6.599 3.174 3.021 -0.2926 -0.4144 -1.0901 31630TIP3 OH265788 8.731 10.838 8.728 -0.6539 0.6116 0.1527 31630TIP3 H165789 8.814 10.845 8.776 -0.4709 0.3340 -0.1175 31630TIP3 H265790 8.684 10.767 8.771 -0.3633 0.1613 -0.2517 31631TIP3 OH265791 3.938 7.510 15.311 0.0628 0.0663 -0.0852 31631TIP3 H165792 3.876 7.573 15.274 -0.9540 0.4359 2.0799 31631TIP3 H265793 3.992 7.561 15.370 0.3479 -0.7995 0.4222 31632TIP3 OH265794 11.926 3.513 14.415 -0.3319 0.1349 0.4085 31632TIP3 H165795 11.854 3.500 14.477 -0.2134 0.5147 0.6350 31632TIP3 H265796 11.966 3.595 14.443 0.1735 -0.0642 0.2644 31633TIP3 OH265797 9.131 1.745 1.831 -0.6099 0.1374 0.1359 31633TIP3 H165798 9.198 1.793 1.879 -1.1910 1.0468 0.0723 31633TIP3 H265799 9.099 1.808 1.766 0.0307 -0.9991 -1.3395 31634TIP3 OH265800 8.174 1.410 3.951 -0.0328 0.1938 0.0539 31634TIP3 H165801 8.249 1.384 4.004 0.1031 0.0600 -0.1990 31634TIP3 H265802 8.172 1.345 3.880 0.5746 1.1184 -0.8320 31635TIP3 OH265803 4.006 9.871 2.434 -0.4044 -0.6957 -0.5503 31635TIP3 H165804 3.959 9.948 2.467 -0.8016 -1.3376 0.4270 31635TIP3 H265805 4.034 9.825 2.513 1.8652 -0.3705 -1.0770 31636TIP3 OH265806 9.925 3.849 14.824 0.2827 -0.3880 -0.3592 31636TIP3 H165807 9.955 3.758 14.822 -1.2175 -1.0272 1.9256 31636TIP3 H265808 9.837 3.847 14.786 -0.8395 -0.4713 2.0475 31637TIP3 OH265809 10.879 7.398 13.686 0.3741 0.5869 -0.0245 31637TIP3 H165810 10.816 7.326 13.686 0.8440 0.1690 -0.2368 31637TIP3 H265811 10.923 7.391 13.771 0.4008 0.6461 -0.0328 31638TIP3 OH265812 10.496 4.021 5.254 0.0878 -0.2868 -0.0697 31638TIP3 H165813 10.588 3.995 5.254 0.7619 1.8371 0.8240 31638TIP3 H265814 10.456 3.969 5.323 -0.0386 -3.0076 -2.0236 31639TIP3 OH265815 5.897 3.434 2.678 0.0636 0.1046 -0.7099 31639TIP3 H165816 5.922 3.399 2.764 0.7402 0.7638 -0.6196 31639TIP3 H265817 5.898 3.359 2.619 3.3602 0.1859 -0.9358 31640TIP3 OH265818 8.949 4.625 10.986 0.2282 0.0190 -0.3693 31640TIP3 H165819 8.952 4.704 10.932 -0.2564 -0.6966 -1.4801 31640TIP3 H265820 8.970 4.655 11.074 1.5033 1.1447 -1.0285 31641TIP3 OH265821 2.245 7.262 12.295 -0.0015 -0.1349 0.3405 31641TIP3 H165822 2.175 7.309 12.249 -1.4243 -1.5796 0.8991 31641TIP3 H265823 2.253 7.179 12.248 -0.0074 -0.7560 1.3974 31642TIP3 OH265824 4.490 2.669 0.220 -0.2481 0.4970 0.3833 31642TIP3 H165825 4.517 2.718 0.297 -0.5000 0.2796 0.6118 31642TIP3 H265826 4.411 2.713 0.189 -1.2505 -0.5279 1.3644 31643TIP3 OH265827 10.586 9.219 0.219 -0.2206 -0.2444 -0.3596 31643TIP3 H165828 10.530 9.294 0.200 1.0798 1.2941 1.6086 31643TIP3 H265829 10.656 9.253 0.273 0.9150 -2.7322 -0.1047 31644TIP3 OH265830 5.915 3.203 4.880 0.1821 -0.5949 0.2245 31644TIP3 H165831 5.871 3.283 4.909 1.3163 0.0858 0.1148 31644TIP3 H265832 5.971 3.230 4.808 0.1801 -1.5950 -0.1776 31645TIP3 OH265833 4.529 5.992 11.789 0.4012 0.0684 0.0730 31645TIP3 H165834 4.529 5.898 11.771 -1.0197 0.1003 -0.2189 31645TIP3 H265835 4.584 6.030 11.720 -0.8043 -0.3425 -1.1644 31646TIP3 OH265836 6.606 11.895 1.351 0.6859 0.1458 0.2859 31646TIP3 H165837 6.519 11.934 1.360 -0.9193 -2.6396 -1.4092 31646TIP3 H265838 6.620 11.847 1.433 0.9833 1.1963 0.8584 31647TIP3 OH265839 1.348 3.372 13.160 -0.5384 -0.3054 0.0962 31647TIP3 H165840 1.329 3.324 13.079 0.1218 -0.2691 -0.0846 31647TIP3 H265841 1.435 3.342 13.186 -0.9247 -0.6563 1.0442 31648TIP3 OH265842 6.462 12.013 12.917 -0.1828 -0.0356 0.5410 31648TIP3 H165843 6.419 12.021 12.831 0.2088 -1.2210 0.2153 31648TIP3 H265844 6.536 11.955 12.901 0.1600 0.0968 1.5983 31649TIP3 OH265845 10.153 3.795 12.693 -0.6081 0.7266 0.0048 31649TIP3 H165846 10.155 3.826 12.784 -0.8293 -2.4663 1.2107 31649TIP3 H265847 10.211 3.855 12.647 2.3471 0.4811 2.9953 31650TIP3 OH265848 11.295 2.534 1.134 0.0227 0.0705 -0.4577 31650TIP3 H165849 11.273 2.517 1.226 -2.1488 -1.5537 -1.2038 31650TIP3 H265850 11.391 2.536 1.132 0.1446 1.7295 2.0661 31651TIP3 OH265851 11.404 0.594 12.932 -0.1376 -0.5388 0.3338 31651TIP3 H165852 11.425 0.628 13.019 -0.8085 3.8242 -0.9796 31651TIP3 H265853 11.485 0.552 12.902 1.1256 0.6800 1.8563 31652TIP3 OH265854 0.705 10.671 11.975 -0.4235 -0.2112 -0.3352 31652TIP3 H165855 0.672 10.637 12.057 -0.8446 -1.7399 -1.1135 31652TIP3 H265856 0.706 10.596 11.915 -0.8639 1.0034 -1.9593 31653TIP3 OH265857 7.427 8.354 12.028 -0.1034 0.7100 0.5548 31653TIP3 H165858 7.514 8.316 12.040 -0.7247 -0.6735 0.8327 31653TIP3 H265859 7.405 8.335 11.937 0.1456 1.6477 0.2889 31654TIP3 OH265860 10.340 6.601 12.742 -0.4580 -0.3817 0.4945 31654TIP3 H165861 10.306 6.603 12.831 -0.2850 0.9616 0.5535 31654TIP3 H265862 10.426 6.643 12.748 -0.7435 0.3701 -0.4067 31655TIP3 OH265863 11.133 6.322 1.338 0.4096 0.3306 0.4047 31655TIP3 H165864 11.190 6.246 1.351 -0.9391 -0.9905 -0.9983 31655TIP3 H265865 11.056 6.287 1.294 -0.3245 2.5155 -0.1672 31656TIP3 OH265866 5.030 7.807 13.886 -0.0528 0.9722 -0.2750 31656TIP3 H165867 5.042 7.720 13.848 0.3897 0.6667 0.5329 31656TIP3 H265868 5.010 7.863 13.811 0.0233 0.2479 -0.8545 31657TIP3 OH265869 0.082 8.719 3.242 0.5886 -0.1763 -1.0548 31657TIP3 H165870 0.084 8.643 3.184 1.3875 0.0248 -1.2930 31657TIP3 H265871 0.086 8.681 3.330 -0.4507 -0.4721 -1.1180 31658TIP3 OH265872 9.318 2.141 13.579 0.8356 -0.1982 0.4975 31658TIP3 H165873 9.384 2.147 13.649 0.2455 -1.6802 1.2191 31658TIP3 H265874 9.245 2.094 13.619 0.2651 -0.6185 -0.9773 31659TIP3 OH265875 1.216 8.208 12.665 0.6786 -0.3529 0.0015 31659TIP3 H165876 1.202 8.302 12.653 -2.1325 -0.7741 -0.7595 31659TIP3 H265877 1.233 8.175 12.577 1.2569 -0.6309 0.2133 31660TIP3 OH265878 2.718 0.773 13.402 -0.3409 0.1934 -0.0550 31660TIP3 H165879 2.772 0.712 13.352 0.9823 1.2511 0.0282 31660TIP3 H265880 2.689 0.722 13.478 -0.9799 -0.9224 -1.0253 31661TIP3 OH265881 11.390 2.051 14.452 -0.0271 -0.4522 0.0352 31661TIP3 H165882 11.406 2.001 14.371 0.5071 0.6814 -0.5848 31661TIP3 H265883 11.352 2.133 14.422 2.7535 1.1753 0.6152 31662TIP3 OH265884 7.240 1.712 11.520 0.0750 -0.2899 -0.1661 31662TIP3 H165885 7.214 1.656 11.592 0.8411 -1.1673 -0.5570 31662TIP3 H265886 7.256 1.652 11.447 0.7734 0.4405 -0.6312 31663TIP3 OH265887 5.410 4.689 13.165 0.0254 -0.5062 0.8530 31663TIP3 H165888 5.338 4.633 13.190 0.7362 -1.8204 0.0533 31663TIP3 H265889 5.371 4.777 13.157 -1.2808 -1.0322 1.2619 31664TIP3 OH265890 10.833 6.501 3.525 -0.0064 -0.6935 0.0308 31664TIP3 H165891 10.885 6.521 3.448 0.5359 -0.8057 0.3598 31664TIP3 H265892 10.889 6.443 3.577 -0.2222 -0.3352 0.6757 31665TIP3 OH265893 7.737 11.796 12.947 0.6188 -0.5380 0.0260 31665TIP3 H165894 7.698 11.711 12.967 -1.3469 0.4894 0.7858 31665TIP3 H265895 7.828 11.788 12.976 0.7721 -2.6916 -0.8628 31666TIP3 OH265896 9.635 2.034 1.961 -0.3582 -0.0313 0.1166 31666TIP3 H165897 9.686 2.066 2.036 -0.8288 -0.5352 0.6572 31666TIP3 H265898 9.701 2.011 1.895 0.0328 1.1066 0.0865 31667TIP3 OH265899 2.404 8.941 12.610 0.5217 -0.1640 0.0948 31667TIP3 H165900 2.340 8.943 12.681 0.3434 -0.3204 -0.0632 31667TIP3 H265901 2.472 8.881 12.641 0.2693 -0.5077 -0.0186 31668TIP3 OH265902 3.816 7.420 2.243 0.7149 -0.1080 0.5795 31668TIP3 H165903 3.842 7.348 2.301 -1.2784 -0.7773 0.7065 31668TIP3 H265904 3.805 7.378 2.157 2.9478 0.7437 -0.1952 31669TIP3 OH265905 2.099 10.801 0.377 0.3070 0.0817 1.0155 31669TIP3 H165906 2.050 10.736 0.426 -2.3522 1.9949 1.1202 31669TIP3 H265907 2.034 10.869 0.356 1.9961 0.8025 -2.5341 31670TIP3 OH265908 7.252 11.836 2.570 -0.3158 0.0204 0.0285 31670TIP3 H165909 7.170 11.800 2.537 0.0083 -0.9775 0.2910 31670TIP3 H265910 7.320 11.796 2.515 0.2248 -1.6152 1.7868 31671TIP3 OH265911 3.852 3.130 4.749 0.1132 0.2771 -0.8592 31671TIP3 H165912 3.876 3.063 4.685 -1.6195 -1.7360 0.4587 31671TIP3 H265913 3.763 3.108 4.775 0.9146 0.5766 2.6735 31672TIP3 OH265914 1.119 7.940 3.408 -0.0103 0.3320 0.5512 31672TIP3 H165915 1.190 7.997 3.378 -1.0296 3.0681 2.8253 31672TIP3 H265916 1.040 7.979 3.371 -0.6705 -0.1242 1.4319 31673TIP3 OH265917 9.860 1.565 11.045 0.9448 0.2260 -0.3982 31673TIP3 H165918 9.935 1.613 11.081 0.2072 0.9192 0.2496 31673TIP3 H265919 9.784 1.604 11.088 0.3269 -1.6821 0.3051 31674TIP3 OH265920 9.539 6.669 1.917 -0.2429 0.2082 -0.4303 31674TIP3 H165921 9.487 6.659 1.838 0.0277 -0.7591 -0.4915 31674TIP3 H265922 9.565 6.580 1.941 1.3836 0.6525 -0.4116 31675TIP3 OH265923 0.052 9.916 8.906 -0.6577 0.5175 0.0977 31675TIP3 H165924 0.119 9.887 8.968 -0.4698 -1.2309 -0.8730 31675TIP3 H265925 0.085 10.000 8.873 0.3464 0.3740 0.7051 31676TIP3 OH265926 1.289 11.358 12.627 0.3365 -0.8320 -0.7280 31676TIP3 H165927 1.214 11.355 12.567 0.7451 -3.1597 -1.2082 31676TIP3 H265928 1.258 11.314 12.706 0.9027 -0.9589 -0.5733 31677TIP3 OH265929 2.058 2.426 12.628 0.4584 -0.6819 -0.3642 31677TIP3 H165930 2.060 2.350 12.569 -0.9124 -1.5869 0.6785 31677TIP3 H265931 1.968 2.430 12.659 0.9157 0.3464 0.9246 31678TIP3 OH265932 5.402 1.818 9.623 0.2074 0.7175 0.4342 31678TIP3 H165933 5.446 1.789 9.543 0.6282 1.3428 0.4391 31678TIP3 H265934 5.461 1.792 9.694 0.3454 1.1245 0.4706 31679TIP3 OH265935 6.266 7.461 9.989 0.2014 -0.0805 0.0301 31679TIP3 H165936 6.324 7.428 10.058 -0.6064 -1.3209 0.1301 31679TIP3 H265937 6.194 7.503 10.036 -1.2350 -2.4019 0.0538 31680TIP3 OH265938 2.849 2.906 3.705 -0.4764 0.1402 -0.2699 31680TIP3 H165939 2.918 2.967 3.732 -1.5164 1.1538 0.1895 31680TIP3 H265940 2.820 2.940 3.621 -0.2005 -0.4897 -0.6288 31681TIP3 OH265941 11.641 3.231 4.788 -0.4556 0.1215 -0.5298 31681TIP3 H165942 11.631 3.324 4.812 -0.1092 -0.7554 3.9418 31681TIP3 H265943 11.581 3.185 4.846 1.0351 -2.5943 -0.9873 31682TIP3 OH265944 4.902 2.991 0.491 -0.0427 0.6187 0.3069 31682TIP3 H165945 4.955 2.916 0.465 -0.7286 1.1625 -3.1271 31682TIP3 H265946 4.965 3.063 0.500 0.2572 0.3653 0.2601 31683TIP3 OH265947 5.318 1.749 3.332 -0.3453 0.7644 0.3386 31683TIP3 H165948 5.237 1.702 3.313 -0.0794 0.1586 0.6697 31683TIP3 H265949 5.330 1.739 3.427 1.2482 -1.0331 0.0070 31684TIP3 OH265950 3.310 3.274 12.988 -0.6431 -0.6432 0.0100 31684TIP3 H165951 3.228 3.301 12.945 -0.1086 -0.9519 -1.2427 31684TIP3 H265952 3.347 3.209 12.929 -0.2191 -1.6080 1.3183 31685TIP3 OH265953 11.669 3.511 4.888 0.2763 -0.0682 0.0651 31685TIP3 H165954 11.692 3.547 4.802 0.4731 -2.3332 -0.8943 31685TIP3 H265955 11.667 3.587 4.946 1.8965 1.3041 -1.5638 31686TIP3 OH265956 1.378 10.560 14.864 -0.2471 0.3921 0.5250 31686TIP3 H165957 1.444 10.547 14.932 1.7992 1.3976 -1.1385 31686TIP3 H265958 1.388 10.484 14.806 -0.8969 0.3091 0.5168 31687TIP3 OH265959 4.526 3.269 4.998 -0.0148 0.5051 -0.0802 31687TIP3 H165960 4.484 3.332 4.940 0.5465 0.5896 -0.4036 31687TIP3 H265961 4.610 3.309 5.020 0.9688 -0.7323 -1.4161 31688TIP3 OH265962 6.701 2.281 11.341 0.0292 -0.7810 0.3119 31688TIP3 H165963 6.671 2.338 11.411 -0.0072 -0.6541 0.1941 31688TIP3 H265964 6.796 2.283 11.347 0.1648 1.3329 -1.2741 31689TIP3 OH265965 7.466 6.095 11.553 -0.2947 0.2342 0.1491 31689TIP3 H165966 7.432 6.184 11.564 0.4902 0.5159 0.3406 31689TIP3 H265967 7.554 6.098 11.591 -0.3839 -0.7090 0.4507 31690TIP3 OH265968 2.446 7.647 1.959 0.1335 -0.1833 0.1849 31690TIP3 H165969 2.421 7.739 1.968 -1.5195 -0.5659 -0.1354 31690TIP3 H265970 2.542 7.649 1.954 0.0783 1.7776 -2.6183 31691TIP3 OH265971 7.460 6.569 11.929 -0.3913 0.2739 0.3692 31691TIP3 H165972 7.518 6.522 11.869 1.2639 2.2223 0.3431 31691TIP3 H265973 7.387 6.599 11.874 0.3402 0.7403 -0.3571 31692TIP3 OH265974 9.499 2.835 3.844 0.4887 -0.1446 -0.1099 31692TIP3 H165975 9.458 2.755 3.813 -3.2282 2.2742 -2.1422 31692TIP3 H265976 9.449 2.858 3.923 0.3858 0.9723 -0.4864 31693TIP3 OH265977 7.026 8.152 13.296 -1.0188 0.5095 -0.2026 31693TIP3 H165978 7.013 8.086 13.228 0.0762 0.0735 -0.0154 31693TIP3 H265979 7.120 8.170 13.294 -1.0938 1.0578 0.6734 31694TIP3 OH265980 10.202 5.460 12.903 -0.7552 -0.2850 -0.0782 31694TIP3 H165981 10.245 5.375 12.894 -2.9321 -1.6037 1.0875 31694TIP3 H265982 10.164 5.477 12.817 0.7688 0.1845 -0.6909 31695TIP3 OH265983 11.124 10.494 11.101 -0.4773 0.0947 0.8102 31695TIP3 H165984 11.089 10.405 11.106 0.5284 -0.2985 1.0821 31695TIP3 H265985 11.164 10.509 11.186 -0.3718 0.6893 0.6573 31696TIP3 OH265986 4.799 0.454 4.740 -0.6358 -0.1171 -0.5884 31696TIP3 H165987 4.850 0.421 4.666 0.0794 -1.6661 0.5366 31696TIP3 H265988 4.863 0.500 4.795 -1.2424 1.4187 -1.1017 31697TIP3 OH265989 6.925 1.981 1.162 -0.2826 0.2120 0.4067 31697TIP3 H165990 6.916 2.014 1.073 0.2892 -0.1068 0.2293 31697TIP3 H265991 6.838 1.944 1.182 -1.5239 3.2487 1.2385 31698TIP3 OH265992 10.586 6.988 1.575 -0.1748 -0.6236 -0.2071 31698TIP3 H165993 10.537 6.925 1.523 -1.9317 -2.1198 2.9761 31698TIP3 H265994 10.678 6.969 1.557 -0.7030 -1.6288 -2.0196 31699TIP3 OH265995 7.109 8.895 0.914 -0.2777 -0.6641 -0.0292 31699TIP3 H165996 7.180 8.916 0.853 -1.3160 0.4998 -0.8792 31699TIP3 H265997 7.044 8.963 0.900 -1.0987 -1.0750 1.5232 31700TIP3 OH265998 3.152 0.599 10.069 -0.1244 0.4573 -0.0463 31700TIP3 H165999 3.175 0.558 9.986 0.3643 0.9918 -0.1780 31700TIP3 H266000 3.071 0.555 10.096 0.0275 -0.1178 -0.5161 31701TIP3 OH266001 2.907 9.124 14.899 -0.9889 0.7637 0.4026 31701TIP3 H166002 2.979 9.062 14.894 -1.4857 0.2424 -0.4324 31701TIP3 H266003 2.940 9.203 14.855 -0.9443 0.5059 -0.0307 31702TIP3 OH266004 5.911 8.974 15.454 0.0739 -0.1634 -0.0564 31702TIP3 H166005 5.926 8.912 0.065 1.3405 -0.4904 -0.5732 31702TIP3 H266006 5.819 8.963 15.431 0.0977 -1.3274 0.3543 31703TIP3 OH266007 10.367 3.885 12.351 0.2703 0.5328 0.0901 31703TIP3 H166008 10.306 3.954 12.378 -0.7772 0.0530 -0.9357 31703TIP3 H266009 10.356 3.880 12.256 -0.2413 -1.5454 0.2182 31704TIP3 OH266010 2.019 10.842 14.322 0.1275 0.2798 0.2607 31704TIP3 H166011 1.970 10.789 14.260 -0.1501 0.0514 0.6676 31704TIP3 H266012 1.959 10.913 14.346 0.3059 0.4825 0.1178 31705TIP3 OH266013 1.001 11.806 0.977 0.2799 0.0735 -0.1072 31705TIP3 H166014 0.913 11.768 0.976 0.4029 -0.4859 2.4818 31705TIP3 H266015 0.988 11.899 0.959 -0.9634 0.1361 1.0162 31706TIP3 OH266016 3.948 3.651 11.465 0.5757 0.0194 0.1074 31706TIP3 H166017 3.951 3.568 11.513 0.6538 -0.4444 -0.6813 31706TIP3 H266018 4.036 3.687 11.474 0.7603 -0.3519 -0.1721 31707TIP3 OH266019 6.104 3.038 3.752 0.3670 -0.3816 -0.7649 31707TIP3 H166020 6.058 2.966 3.710 -0.2784 -0.1349 -0.4897 31707TIP3 H266021 6.066 3.117 3.714 0.9197 -0.1780 -0.9050 31708TIP3 OH266022 2.317 1.099 4.253 0.0493 -0.0040 -0.0437 31708TIP3 H166023 2.352 1.159 4.187 -0.0595 0.0505 -0.0512 31708TIP3 H266024 2.266 1.154 4.311 3.0163 0.6167 2.2076 31709TIP3 OH266025 10.690 6.465 5.440 0.4242 0.0800 -0.2699 31709TIP3 H166026 10.742 6.545 5.439 1.0577 -0.2956 0.7933 31709TIP3 H266027 10.736 6.407 5.501 -1.3024 -0.2379 0.7787 31710TIP3 OH266028 1.576 1.140 1.222 -0.5671 -0.3875 0.1856 31710TIP3 H166029 1.516 1.149 1.296 0.1492 1.5623 0.5988 31710TIP3 H266030 1.657 1.181 1.253 -0.0802 -0.0316 -1.5076 31711TIP3 OH266031 8.910 9.189 10.202 -0.2302 0.2248 0.2776 31711TIP3 H166032 8.989 9.224 10.161 -0.2873 -1.8066 -1.7156 31711TIP3 H266033 8.912 9.096 10.182 -4.2425 0.4004 -1.7890 31712TIP3 OH266034 4.537 11.806 11.947 -0.9647 -0.4792 0.2659 31712TIP3 H166035 4.600 11.735 11.957 2.0845 2.0629 0.7987 31712TIP3 H266036 4.552 11.841 11.859 -2.2812 -0.3406 0.0706 31713TIP3 OH266037 2.724 4.049 10.706 -0.7886 -0.0051 -0.1906 31713TIP3 H166038 2.802 4.095 10.676 0.9295 -3.1595 -0.9402 31713TIP3 H266039 2.669 4.043 10.628 -0.5751 -0.1326 -0.3297 31714TIP3 OH266040 2.150 2.960 4.753 0.1601 -0.6127 0.6037 31714TIP3 H166041 2.115 2.897 4.691 -1.8981 1.0269 -0.0095 31714TIP3 H266042 2.193 2.907 4.820 0.7334 -2.5143 -1.1537 31715TIP3 OH266043 10.880 2.446 2.393 0.9020 0.0548 0.3820 31715TIP3 H166044 10.825 2.367 2.396 1.6784 -0.6764 -2.2593 31715TIP3 H266045 10.817 2.519 2.394 0.1075 -0.6178 1.3199 31716TIP3 OH266046 4.334 3.802 4.798 0.3481 0.1384 -0.6115 31716TIP3 H166047 4.352 3.869 4.864 -0.1206 -1.8186 1.6493 31716TIP3 H266048 4.416 3.753 4.792 -0.0017 -0.4549 -0.5635 31717TIP3 OH266049 2.412 1.148 1.068 0.0773 -0.0992 -0.2694 31717TIP3 H166050 2.390 1.062 1.103 -2.3446 0.5397 -0.0910 31717TIP3 H266051 2.508 1.148 1.064 0.3813 -1.3961 3.3571 31718TIP3 OH266052 11.309 9.542 1.114 0.1071 0.4365 0.0982 31718TIP3 H166053 11.283 9.616 1.058 1.0587 1.5087 1.0222 31718TIP3 H266054 11.384 9.575 1.162 1.5607 -1.6912 -0.6057 31719TIP3 OH266055 1.099 9.185 12.661 -0.0094 0.1012 0.4384 31719TIP3 H166056 1.132 9.263 12.615 1.7387 -1.7174 -1.6001 31719TIP3 H266057 1.025 9.155 12.608 1.6203 -1.6419 -0.9958 31720TIP3 OH266058 8.548 6.570 10.525 -0.7504 -0.0858 0.1126 31720TIP3 H166059 8.517 6.576 10.616 2.1821 0.5397 1.1739 31720TIP3 H266060 8.606 6.645 10.514 0.8101 -1.4490 -1.5018 31721TIP3 OH266061 8.278 9.147 13.661 -0.3605 -0.4243 0.6010 31721TIP3 H166062 8.301 9.239 13.650 -1.5583 0.1457 2.4196 31721TIP3 H266063 8.314 9.123 13.747 1.8288 -2.3484 -0.6947 31722TIP3 OH266064 8.186 0.620 2.800 -0.3197 0.6217 0.0205 31722TIP3 H166065 8.092 0.609 2.786 -0.6079 2.8999 -0.2833 31722TIP3 H266066 8.206 0.563 2.874 -2.0482 0.4675 0.4088 31723TIP3 OH266067 3.096 10.033 3.447 -0.5556 -0.0613 0.2256 31723TIP3 H166068 3.127 10.102 3.506 -0.7438 -1.1835 1.6898 31723TIP3 H266069 3.176 9.986 3.422 -0.4884 0.3506 -0.3659 31724TIP3 OH266070 2.600 1.140 4.334 0.0663 -0.3007 -0.1516 31724TIP3 H166071 2.511 1.137 4.368 -0.3232 0.8690 -1.0395 31724TIP3 H266072 2.638 1.219 4.371 0.9463 -1.0761 0.6710 31725TIP3 OH266073 0.141 5.226 2.014 0.0017 -0.0045 -0.9025 31725TIP3 H166074 0.052 5.249 2.041 0.3930 -1.4277 2.0375 31725TIP3 H266075 0.134 5.137 1.980 0.3534 -0.4037 0.0244 31726TIP3 OH266076 11.816 5.073 12.787 0.3825 0.4533 -0.6376 31726TIP3 H166077 11.817 5.165 12.812 1.5683 0.4244 -0.5381 31726TIP3 H266078 11.849 5.072 12.697 -0.4482 0.2020 -0.9501 31727TIP3 OH266079 5.549 0.464 9.055 -0.0923 -0.1534 0.0711 31727TIP3 H166080 5.458 0.445 9.077 -0.0386 0.8343 1.1902 31727TIP3 H266081 5.547 0.553 9.021 0.9752 1.6235 4.1349 31728TIP3 OH266082 4.187 10.279 2.276 0.8799 0.0354 -0.2971 31728TIP3 H166083 4.096 10.257 2.298 1.3785 -0.7478 1.1170 31728TIP3 H266084 4.224 10.312 2.358 1.8748 0.3325 -0.8532 31729TIP3 OH266085 1.747 10.795 11.542 -0.0861 0.1199 -0.4641 31729TIP3 H166086 1.787 10.878 11.570 0.7899 0.0042 -1.3104 31729TIP3 H266087 1.792 10.729 11.595 0.1647 0.0706 -0.7396 31730TIP3 OH266088 8.208 4.975 14.409 -0.0980 -0.2193 0.1274 31730TIP3 H166089 8.234 5.032 14.481 -0.2670 0.0361 -0.0129 31730TIP3 H266090 8.265 4.898 14.417 1.7601 0.9323 -1.0353 31731TIP3 OH266091 1.775 12.019 1.697 0.1393 -0.6685 -0.4013 31731TIP3 H166092 1.737 11.971 1.770 0.1287 0.8740 0.6506 31731TIP3 H266093 1.835 12.081 1.738 -0.6671 0.9655 -1.6149 31732TIP3 OH266094 5.466 3.433 4.993 -0.3265 -0.8708 0.1124 31732TIP3 H166095 5.388 3.406 5.042 -1.3744 0.6901 -0.6369 31732TIP3 H266096 5.456 3.392 4.907 -1.4458 1.0072 -0.7071 31733TIP3 OH266097 8.813 2.383 1.643 -0.7327 0.1308 0.3028 31733TIP3 H166098 8.777 2.417 1.725 0.2767 2.8663 -0.2858 31733TIP3 H266099 8.908 2.391 1.654 -0.5902 0.9616 -1.2653 31734TIP3 OH266100 3.027 11.910 2.166 -0.1876 0.4847 0.2057 31734TIP3 H166101 2.964 11.967 2.210 0.5219 1.0631 0.4972 31734TIP3 H266102 3.083 11.878 2.236 0.1209 0.3316 -0.1094 31735TIP3 OH266103 11.330 6.609 2.361 0.3957 -0.5542 -0.0984 31735TIP3 H166104 11.422 6.599 2.339 0.5963 -1.3244 1.0189 31735TIP3 H266105 11.293 6.521 2.349 -0.7041 0.1650 -2.6266 31736TIP3 OH266106 4.874 8.660 14.354 0.3487 0.4859 0.0775 31736TIP3 H166107 4.936 8.718 14.309 0.9281 0.9453 1.4086 31736TIP3 H266108 4.845 8.711 14.430 -1.0143 -0.0610 -0.0454 31737TIP3 OH266109 1.617 3.290 13.848 0.2799 0.0313 0.4263 31737TIP3 H166110 1.627 3.385 13.851 -0.3152 0.0715 1.4267 31737TIP3 H266111 1.522 3.276 13.839 0.2464 -0.4714 1.4447 31738TIP3 OH266112 0.457 5.216 12.145 -0.0998 0.0513 0.0157 31738TIP3 H166113 0.508 5.138 12.125 -0.3664 0.1734 -1.1971 31738TIP3 H266114 0.500 5.286 12.095 -1.0391 0.2883 -0.4842 31739TIP3 OH266115 0.125 3.479 4.608 0.1830 -0.3137 0.7011 31739TIP3 H166116 0.144 3.562 4.651 1.5388 -0.6822 0.8623 31739TIP3 H266117 0.043 3.494 4.561 0.0748 0.9040 1.2515 31740TIP3 OH266118 4.886 10.675 12.431 0.6115 0.2376 0.2002 31740TIP3 H166119 4.880 10.743 12.497 3.1498 0.6727 0.0995 31740TIP3 H266120 4.812 10.691 12.373 -0.3822 1.2132 1.6779 31741TIP3 OH266121 7.837 4.865 1.606 0.3014 0.1317 0.1255 31741TIP3 H166122 7.814 4.781 1.568 1.5219 -1.4043 2.5369 31741TIP3 H266123 7.759 4.892 1.655 -0.0686 0.3975 -0.5999 31742TIP3 OH266124 2.838 0.410 11.420 0.0956 0.1091 -1.2039 31742TIP3 H166125 2.929 0.412 11.389 0.1643 0.0330 -1.0065 31742TIP3 H266126 2.815 0.317 11.422 0.9689 -0.1490 1.5233 31743TIP3 OH266127 6.080 9.049 13.963 -0.1247 0.0259 0.3882 31743TIP3 H166128 6.133 9.071 13.886 -1.4526 1.6643 -0.1285 31743TIP3 H266129 6.019 9.123 13.972 -1.0557 -0.8843 2.0732 31744TIP3 OH266130 8.709 2.947 15.424 -0.0771 0.0657 0.6647 31744TIP3 H166131 8.753 2.864 15.406 1.2288 0.4535 1.8311 31744TIP3 H266132 8.622 2.923 15.454 0.1494 -0.8684 0.5944 31745TIP3 OH266133 5.919 11.481 1.181 0.8138 -0.2256 0.0693 31745TIP3 H166134 5.879 11.492 1.095 -1.9915 1.0698 1.4215 31745TIP3 H266135 5.939 11.387 1.187 0.0841 -0.5134 -1.5722 31746TIP3 OH266136 8.594 8.928 3.148 0.6179 0.4485 -0.2428 31746TIP3 H166137 8.587 9.000 3.085 0.1492 0.8420 0.2490 31746TIP3 H266138 8.544 8.958 3.224 -0.3976 -0.7948 -0.3903 31747TIP3 OH266139 4.365 1.812 2.033 -0.0616 0.2108 0.0161 31747TIP3 H166140 4.373 1.839 2.125 0.9992 1.1265 -0.3136 31747TIP3 H266141 4.411 1.729 2.029 -0.8503 -0.2628 0.4721 31748TIP3 OH266142 3.902 2.193 13.575 0.7058 0.5622 0.2080 31748TIP3 H166143 3.940 2.144 13.647 1.2914 -2.0566 -1.7235 31748TIP3 H266144 3.936 2.282 13.585 0.7077 0.3316 3.1039 31749TIP3 OH266145 0.155 4.496 0.228 0.6681 0.2168 0.6792 31749TIP3 H166146 0.126 4.580 0.262 2.8900 0.9947 0.7906 31749TIP3 H266147 0.215 4.462 0.295 2.1471 -0.0002 -0.6828 31750TIP3 OH266148 9.343 9.289 3.418 0.0563 0.3458 0.6459 31750TIP3 H166149 9.265 9.341 3.403 1.2787 2.0177 -0.3289 31750TIP3 H266150 9.324 9.237 3.496 -1.2613 2.2164 1.6324 31751TIP3 OH266151 0.567 7.296 1.806 0.4408 0.4645 0.5616 31751TIP3 H166152 0.581 7.219 1.751 1.8117 0.3930 0.9561 31751TIP3 H266153 0.508 7.266 1.875 -0.9369 0.4345 -0.5843 31752TIP3 OH266154 7.719 11.981 15.317 0.1386 0.5205 0.4038 31752TIP3 H166155 7.683 11.959 15.231 -0.7501 -0.6838 1.0500 31752TIP3 H266156 7.804 11.937 15.320 -1.3503 -2.4973 1.4391 31753TIP3 OH266157 7.093 5.732 15.173 0.0227 -0.5395 0.4262 31753TIP3 H166158 7.028 5.802 15.173 0.0481 -0.5137 -0.0607 31753TIP3 H266159 7.117 5.721 15.081 2.2073 0.8444 0.7590 31754TIP3 OH266160 9.015 10.597 12.610 0.0222 -0.2681 0.3967 31754TIP3 H166161 9.106 10.591 12.641 -0.3565 0.2388 1.6886 31754TIP3 H266162 8.972 10.519 12.645 0.3619 -1.5155 -1.8073 31755TIP3 OH266163 4.363 6.697 1.125 -0.2789 -0.2162 -0.0710 31755TIP3 H166164 4.364 6.699 1.030 1.5615 -1.2754 -0.1005 31755TIP3 H266165 4.438 6.643 1.150 -0.8899 -0.2149 1.9772 31756TIP3 OH266166 5.665 3.089 10.550 0.0059 -0.2942 -0.1160 31756TIP3 H166167 5.626 3.002 10.540 0.8789 -0.6226 -0.7897 31756TIP3 H266168 5.711 3.086 10.633 -0.1979 -0.3799 -0.0067 31757TIP3 OH266169 8.518 6.617 13.731 0.2656 -0.0561 0.3100 31757TIP3 H166170 8.613 6.602 13.732 0.6391 1.8702 -0.8213 31757TIP3 H266171 8.480 6.532 13.751 2.2232 -1.0092 0.2116 31758TIP3 OH266172 5.685 9.830 2.722 -0.1798 0.6965 0.6908 31758TIP3 H166173 5.668 9.893 2.652 -1.9221 -0.3354 0.1179 31758TIP3 H266174 5.678 9.744 2.680 -0.8669 0.0625 2.0189 31759TIP3 OH266175 10.739 7.169 5.274 -0.0747 0.4101 -0.3432 31759TIP3 H166176 10.735 7.177 5.178 0.6838 2.8489 -0.2282 31759TIP3 H266177 10.714 7.078 5.291 -1.8001 0.3367 -2.7494 31760TIP3 OH266178 6.442 2.849 11.943 -0.4597 0.1198 0.5268 31760TIP3 H166179 6.522 2.847 11.997 -0.1382 -0.7617 0.0362 31760TIP3 H266180 6.473 2.872 11.855 -0.8655 0.6275 0.5106 31761TIP3 OH266181 8.888 4.898 14.112 -0.9643 0.2779 0.2762 31761TIP3 H166182 8.796 4.901 14.086 -0.7058 -0.0212 -0.7225 31761TIP3 H266183 8.932 4.955 14.049 -0.0092 -2.0791 -1.3219 31762TIP3 OH266184 3.226 10.974 14.511 -0.7309 -0.5863 0.6732 31762TIP3 H166185 3.255 11.033 14.581 -0.2069 -0.2219 0.1614 31762TIP3 H266186 3.226 10.887 14.550 -0.2872 -0.4034 1.0836 31763TIP3 OH266187 4.422 9.843 5.142 0.0443 -0.3781 0.1731 31763TIP3 H166188 4.352 9.901 5.173 0.6792 0.2561 0.4599 31763TIP3 H266189 4.395 9.816 5.055 0.1996 1.1650 -0.3835 31764TIP3 OH266190 10.473 1.827 12.901 0.3187 1.0777 -0.4120 31764TIP3 H166191 10.397 1.769 12.913 0.0244 1.3733 -0.8455 31764TIP3 H266192 10.532 1.778 12.844 0.4446 0.8595 -0.0978 31765TIP3 OH266193 6.429 5.805 1.043 -0.1183 -0.6055 0.2694 31765TIP3 H166194 6.519 5.787 1.070 -0.0695 -0.8759 -0.0636 31765TIP3 H266195 6.392 5.718 1.024 0.2494 -0.3514 -1.7906 31766TIP3 OH266196 7.638 9.015 1.352 -0.1826 -0.1030 -1.2442 31766TIP3 H166197 7.680 8.982 1.431 -1.0279 0.8136 -0.3834 31766TIP3 H266198 7.703 9.002 1.283 0.0431 -2.2363 -0.7052 31767TIP3 OH266199 11.871 2.231 1.303 0.1174 -0.1937 -0.5062 31767TIP3 H166200 11.880 2.278 1.220 -1.0415 -1.0317 -1.1353 31767TIP3 H266201 11.895 2.296 1.370 1.4736 0.3714 -1.4891 31768TIP3 OH266202 0.688 2.965 12.683 0.3817 -0.6589 -0.1317 31768TIP3 H166203 0.608 2.993 12.728 -0.0474 -0.7931 -0.8066 31768TIP3 H266204 0.713 3.039 12.628 1.6478 0.0220 1.2712 31769TIP3 OH266205 11.664 10.155 4.310 0.4616 -0.6991 -0.0783 31769TIP3 H166206 11.709 10.152 4.225 1.6834 -2.9968 0.5736 31769TIP3 H266207 11.717 10.214 4.363 0.7813 -0.7576 -0.3299 31770TIP3 OH266208 10.126 10.799 14.577 0.5096 0.6417 0.7257 31770TIP3 H166209 10.188 10.805 14.505 0.2666 1.1019 0.5535 31770TIP3 H266210 10.125 10.886 14.616 0.2415 0.5384 0.9534 31771TIP3 OH266211 4.967 3.414 1.656 0.3832 -0.3125 0.6401 31771TIP3 H166212 4.965 3.347 1.724 -0.6253 -0.5601 0.3945 31771TIP3 H266213 4.875 3.437 1.644 0.3813 -1.1890 -1.5127 31772TIP3 OH266214 6.375 2.778 1.716 0.4377 0.2667 0.4086 31772TIP3 H166215 6.393 2.684 1.724 -0.3650 0.1887 1.4489 31772TIP3 H266216 6.281 2.783 1.698 0.6554 0.8428 -0.6633 31773TIP3 OH266217 7.028 1.631 14.111 0.6371 0.3698 0.1391 31773TIP3 H166218 7.109 1.629 14.163 -0.1061 0.0995 1.3366 31773TIP3 H266219 6.968 1.683 14.164 -0.2675 -0.2195 -0.2917 31774TIP3 OH266220 6.510 9.533 11.681 -0.0469 0.0490 -0.0352 31774TIP3 H166221 6.428 9.548 11.635 -0.6411 1.6326 1.4742 31774TIP3 H266222 6.573 9.590 11.637 0.2602 -1.0991 -1.1336 31775TIP3 OH266223 0.406 1.827 15.285 -0.2151 -0.4172 -0.3157 31775TIP3 H166224 0.387 1.918 15.308 -0.2757 -0.5951 0.3457 31775TIP3 H266225 0.454 1.833 15.202 0.7120 0.2862 0.2522 31776TIP3 OH266226 1.784 7.836 14.336 0.2002 0.4736 -0.0404 31776TIP3 H166227 1.825 7.857 14.252 -1.8835 -2.1343 -1.8747 31776TIP3 H266228 1.855 7.798 14.388 1.0493 -0.1103 -1.5563 31777TIP3 OH266229 4.154 9.665 13.339 0.0581 -0.7790 -0.1319 31777TIP3 H166230 4.202 9.621 13.268 0.3516 -1.5815 0.5541 31777TIP3 H266231 4.123 9.746 13.299 0.5639 -1.0276 -1.0716 31778TIP3 OH266232 6.438 2.127 3.885 0.3044 -0.1987 -0.5810 31778TIP3 H166233 6.492 2.048 3.883 -1.1322 -1.2275 -0.1738 31778TIP3 H266234 6.424 2.145 3.978 -2.0494 -1.4227 -0.6250 31779TIP3 OH266235 7.064 3.844 2.344 0.2661 -0.6028 -0.2368 31779TIP3 H166236 7.077 3.800 2.260 1.3465 -1.5704 0.4082 31779TIP3 H266237 7.060 3.773 2.408 0.2767 0.1649 0.6364 31780TIP3 OH266238 5.151 3.044 1.303 -0.2566 0.1975 -0.2360 31780TIP3 H166239 5.117 3.122 1.260 2.0837 0.9131 -0.9633 31780TIP3 H266240 5.241 3.037 1.272 0.1323 -1.8375 1.1375 31781TIP3 OH266241 4.815 7.855 5.372 -0.3962 0.1200 0.0070 31781TIP3 H166242 4.887 7.917 5.365 -1.4684 1.3498 -0.5702 31781TIP3 H266243 4.802 7.823 5.283 -0.2176 -0.5230 0.2062 31782TIP3 OH266244 8.715 4.734 10.293 0.3123 0.0207 0.3126 31782TIP3 H166245 8.734 4.783 10.373 -0.5675 1.0216 -0.0796 31782TIP3 H266246 8.630 4.766 10.265 -0.2013 -1.5835 -0.0771 31783TIP3 OH266247 3.533 6.943 13.046 0.0931 0.2522 0.1506 31783TIP3 H166248 3.444 6.973 13.064 0.6307 2.2886 -0.3145 31783TIP3 H266249 3.583 6.966 13.124 0.3878 -0.1141 0.0759 31784TIP3 OH266250 2.559 7.320 12.144 -0.1647 -0.2969 0.5678 31784TIP3 H166251 2.494 7.390 12.145 -0.5299 -0.5926 -0.7393 31784TIP3 H266252 2.578 7.303 12.236 0.1481 1.7028 0.9187 31785TIP3 OH266253 7.341 4.661 15.097 0.0518 0.3064 -0.0172 31785TIP3 H166254 7.266 4.718 15.084 -0.1339 0.0899 0.0943 31785TIP3 H266255 7.394 4.673 15.018 -0.5067 -0.1473 -0.4738 31786TIP3 OH266256 7.507 11.451 10.304 -0.7046 -1.1486 -0.7821 31786TIP3 H166257 7.419 11.482 10.282 -0.6958 -0.9513 -0.5531 31786TIP3 H266258 7.494 11.364 10.341 -0.9149 -0.7233 0.1884 31787TIP3 OH266259 8.688 2.217 2.260 -0.1213 -0.0304 0.0955 31787TIP3 H166260 8.782 2.230 2.252 -0.2849 2.4310 1.3041 31787TIP3 H266261 8.654 2.240 2.173 0.2874 0.2484 0.0050 31788TIP3 OH266262 2.994 0.853 11.144 -0.4522 -0.3763 -0.7738 31788TIP3 H166263 2.938 0.913 11.096 0.3624 0.4200 -0.7500 31788TIP3 H266264 2.941 0.774 11.155 -0.9110 -0.3154 -2.3370 31789TIP3 OH266265 5.383 0.089 13.704 -0.0643 0.2055 0.0141 31789TIP3 H166266 5.478 0.091 13.698 0.2633 -0.0009 3.1468 31789TIP3 H266267 5.356 0.018 13.646 1.8067 -0.4402 -0.1303 31790TIP3 OH266268 9.917 4.261 2.387 0.3284 0.3365 0.4068 31790TIP3 H166269 9.903 4.295 2.476 -0.1833 -1.9044 1.2522 31790TIP3 H266270 9.992 4.203 2.395 -0.6760 -1.1217 -0.2321 31791TIP3 OH266271 2.011 4.896 14.199 0.1684 0.3897 -0.0764 31791TIP3 H166272 2.044 4.974 14.154 -2.7297 3.5849 2.7268 31791TIP3 H266273 1.925 4.880 14.159 -0.2853 0.2096 0.9316 31792TIP3 OH266274 11.110 11.555 13.840 -0.5129 -0.1760 -0.1628 31792TIP3 H166275 11.059 11.567 13.759 -0.5244 -0.7104 -0.2404 31792TIP3 H266276 11.107 11.640 13.883 1.5126 0.8455 -1.8674 31793TIP3 OH266277 1.507 3.961 1.859 -0.3307 0.4707 0.7181 31793TIP3 H166278 1.599 3.988 1.857 -0.0635 -0.4097 0.4167 31793TIP3 H266279 1.463 4.020 1.799 -0.1607 1.5791 1.6621 31794TIP3 OH266280 6.790 5.574 13.282 0.3570 -0.4791 -0.3274 31794TIP3 H166281 6.778 5.480 13.270 -0.6035 -0.5876 1.1660 31794TIP3 H266282 6.883 5.585 13.299 0.1934 -1.4679 1.5402 31795TIP3 OH266283 10.647 5.727 3.718 -0.3021 0.6880 -0.3733 31795TIP3 H166284 10.643 5.640 3.677 -0.7356 0.3473 0.3796 31795TIP3 H266285 10.600 5.717 3.800 2.5425 0.7425 1.4016 31796TIP3 OH266286 3.059 1.718 4.791 0.7667 0.0664 0.1195 31796TIP3 H166287 3.126 1.733 4.723 0.7018 -0.0550 0.0294 31796TIP3 H266288 3.078 1.630 4.824 0.6634 0.0410 0.1096 31797TIP3 OH266289 3.456 1.084 1.798 0.2622 -0.6739 -0.1239 31797TIP3 H166290 3.382 1.029 1.824 2.3001 -3.5547 0.0703 31797TIP3 H266291 3.416 1.160 1.755 -2.7842 -1.6147 0.8022 31798TIP3 OH266292 4.020 2.940 1.444 -0.6304 0.0197 -0.1100 31798TIP3 H166293 4.033 2.944 1.349 -0.2179 -2.3234 -0.2105 31798TIP3 H266294 4.092 2.993 1.480 0.7263 -1.0875 -1.0750 31799TIP3 OH266295 7.645 8.155 2.910 -0.2124 -0.6681 0.5609 31799TIP3 H166296 7.591 8.078 2.890 0.7808 -1.1234 -0.4797 31799TIP3 H266297 7.675 8.186 2.825 1.1852 -0.4566 1.1120 31800TIP3 OH266298 1.289 1.363 5.115 -0.1542 0.8339 -0.3097 31800TIP3 H166299 1.242 1.280 5.118 -0.0150 0.5511 -3.0618 31800TIP3 H266300 1.237 1.422 5.169 -1.9363 -0.2901 -0.6914 31801TIP3 OH266301 8.633 6.875 0.523 -0.1858 0.3006 0.2949 31801TIP3 H166302 8.680 6.905 0.446 -0.9306 0.9413 0.0805 31801TIP3 H266303 8.628 6.952 0.580 -2.9968 0.9589 -0.6997 31802TIP3 OH266304 1.266 4.337 4.711 -0.2885 0.2685 -0.0685 31802TIP3 H166305 1.196 4.367 4.653 0.0546 0.0473 -0.5988 31802TIP3 H266306 1.220 4.293 4.783 -0.7404 1.0349 0.1201 31803TIP3 OH266307 0.376 11.319 0.313 -0.3018 -0.1232 -0.0265 31803TIP3 H166308 0.396 11.226 0.311 -0.0918 -0.0893 0.2871 31803TIP3 H266309 0.461 11.361 0.325 -0.4901 0.0587 0.7260 31804TIP3 OH266310 7.302 4.775 13.064 0.2649 -0.1089 0.3806 31804TIP3 H166311 7.374 4.831 13.035 0.0744 -0.2660 -0.4227 31804TIP3 H266312 7.343 4.711 13.122 0.9944 -0.9200 -0.9841 31805TIP3 OH266313 0.635 11.462 2.301 -0.0875 -0.7338 0.5935 31805TIP3 H166314 0.559 11.407 2.318 0.6565 -1.2695 2.4098 31805TIP3 H266315 0.658 11.499 2.386 0.4311 1.1058 -0.2813 31806TIP3 OH266316 6.630 12.074 3.094 0.3819 -0.1183 -0.0251 31806TIP3 H166317 6.665 11.999 3.143 1.7511 0.9781 0.7534 31806TIP3 H266318 6.689 0.022 3.116 -0.6921 1.1108 -1.0365 31807TIP3 OH266319 8.996 7.552 11.230 -0.1987 0.1234 0.2857 31807TIP3 H166320 9.011 7.459 11.245 -0.7459 0.1148 0.7890 31807TIP3 H266321 9.083 7.592 11.238 -0.3524 0.0616 3.1416 31808TIP3 OH266322 1.702 0.517 14.140 -0.1916 0.4858 0.5174 31808TIP3 H166323 1.640 0.456 14.179 -0.0184 -0.6656 -0.9063 31808TIP3 H266324 1.689 0.599 14.188 -3.0451 0.4032 0.0898 31809TIP3 OH266325 10.907 2.208 14.649 0.3280 0.0480 0.4894 31809TIP3 H166326 10.816 2.180 14.648 0.3075 0.0785 -1.5766 31809TIP3 H266327 10.917 2.262 14.571 1.8548 0.9653 1.2676 31810TIP3 OH266328 11.230 3.904 14.638 -0.6271 0.0537 0.4725 31810TIP3 H166329 11.147 3.901 14.685 -0.9891 -0.8884 -0.1861 31810TIP3 H266330 11.297 3.914 14.706 -1.1926 -0.5105 1.1256 31811TIP3 OH266331 10.298 3.358 14.199 0.5153 -0.4843 0.2712 31811TIP3 H166332 10.285 3.268 14.230 -1.2287 -0.0599 0.9235 31811TIP3 H266333 10.237 3.367 14.126 -0.2802 0.5084 1.0175 31812TIP3 OH266334 9.148 11.627 3.493 0.6957 -0.1278 -0.1952 31812TIP3 H166335 9.114 11.603 3.407 0.0223 -1.4833 0.4155 31812TIP3 H266336 9.121 11.555 3.550 1.1041 0.7565 1.1568 31813TIP3 OH266337 1.895 6.825 12.986 -0.5350 0.0905 -0.0790 31813TIP3 H166338 1.846 6.787 13.059 -0.0151 -1.6417 -0.5971 31813TIP3 H266339 1.917 6.751 12.930 0.8477 1.1091 -0.9556 31814TIP3 OH266340 0.432 9.711 2.000 0.2719 -0.1278 -0.1243 31814TIP3 H166341 0.384 9.636 2.035 0.5523 0.1449 0.8776 31814TIP3 H266342 0.435 9.696 1.905 0.7029 -1.6063 0.1004 31815TIP3 OH266343 1.680 6.888 2.719 -0.0762 0.2077 -0.1767 31815TIP3 H166344 1.665 6.979 2.692 -0.9962 -0.1966 -1.1003 31815TIP3 H266345 1.649 6.836 2.645 -1.3499 -0.9058 1.0721 31816TIP3 OH266346 4.734 6.337 13.717 -0.5695 -0.1568 -0.4871 31816TIP3 H166347 4.817 6.374 13.686 -0.4885 -0.6791 -0.8961 31816TIP3 H266348 4.758 6.252 13.753 -0.4393 0.9280 2.2508 31817TIP3 OH266349 2.482 10.706 11.881 -0.3019 -0.1454 0.5778 31817TIP3 H166350 2.536 10.780 11.852 1.2649 -1.8738 -1.2028 31817TIP3 H266351 2.394 10.727 11.851 -0.3179 1.8344 1.8078 31818TIP3 OH266352 11.870 8.998 6.287 0.0492 -0.2646 0.9430 31818TIP3 H166353 11.821 8.986 6.368 -0.9243 0.1985 0.4349 31818TIP3 H266354 11.803 8.999 6.218 0.9756 -2.5234 -0.0831 31819TIP3 OH266355 6.411 2.172 11.502 0.0154 0.1832 0.3823 31819TIP3 H166356 6.338 2.111 11.497 -0.4308 0.8145 -1.1894 31819TIP3 H266357 6.472 2.142 11.434 0.3881 0.7425 0.4655 31820TIP3 OH266358 6.094 3.888 10.609 -0.4071 0.6798 0.1002 31820TIP3 H166359 6.019 3.946 10.594 -0.7116 0.1125 -0.6664 31820TIP3 H266360 6.096 3.831 10.532 0.5513 0.3943 0.3172 31821TIP3 OH266361 11.639 3.456 2.965 -0.2618 0.5171 -0.1140 31821TIP3 H166362 11.725 3.417 2.955 -1.0244 -0.8824 -1.6540 31821TIP3 H266363 11.590 3.393 3.018 -0.3144 1.3691 0.8738 31822TIP3 OH266364 9.028 9.138 10.649 0.3091 0.3396 -0.1637 31822TIP3 H166365 8.981 9.077 10.706 0.1395 1.2798 0.7315 31822TIP3 H266366 9.019 9.100 10.561 -0.1254 -0.7043 0.3087 31823TIP3 OH266367 7.950 9.565 1.092 0.4467 -0.3651 0.0333 31823TIP3 H166368 8.009 9.637 1.115 -0.0366 0.7961 -2.1367 31823TIP3 H266369 7.998 9.486 1.115 1.5101 0.6014 1.2891 31824TIP3 OH266370 7.647 0.968 14.074 0.0818 0.2464 -0.3827 31824TIP3 H166371 7.712 0.910 14.113 -1.3936 -2.0733 -1.2026 31824TIP3 H266372 7.653 1.049 14.125 0.3343 -1.5487 2.6097 31825TIP3 OH266373 10.151 7.959 1.501 -0.0307 -0.2735 0.1360 31825TIP3 H166374 10.240 7.946 1.468 -0.6596 -1.9829 -1.0140 31825TIP3 H266375 10.130 8.050 1.479 0.8550 -0.3371 -1.0574 31826TIP3 OH266376 2.967 6.004 13.256 0.0589 0.4144 0.0668 31826TIP3 H166377 2.933 5.918 13.282 1.0117 -0.0721 -0.2450 31826TIP3 H266378 2.910 6.031 13.184 0.3305 -0.3886 -0.4581 31827TIP3 OH266379 1.320 3.832 0.015 0.5032 0.4321 -0.1976 31827TIP3 H166380 1.375 3.817 0.092 2.8129 1.9152 -1.4348 31827TIP3 H266381 1.247 3.885 0.048 0.1220 -0.9805 1.3640 31828TIP3 OH266382 4.539 1.421 3.745 0.1475 -0.3668 0.4080 31828TIP3 H166383 4.626 1.407 3.784 0.1469 -2.8307 -0.2928 31828TIP3 H266384 4.531 1.351 3.680 -1.9737 0.4176 -0.2392 31829TIP3 OH266385 10.358 11.045 3.294 0.1103 0.1695 -0.2339 31829TIP3 H166386 10.326 11.075 3.208 -0.1833 2.0572 0.4954 31829TIP3 H266387 10.295 10.977 3.320 0.2716 -0.5151 -1.5450 31830TIP3 OH266388 3.435 9.854 12.997 -0.1215 -0.0561 0.3112 31830TIP3 H166389 3.481 9.880 12.916 1.2294 0.1360 1.1074 31830TIP3 H266390 3.407 9.936 13.036 -1.3829 -0.1861 -0.2871 31831TIP3 OH266391 8.701 11.256 13.890 0.1213 -0.2192 -0.2955 31831TIP3 H166392 8.737 11.249 13.802 2.6556 0.9046 0.5722 31831TIP3 H266393 8.718 11.346 13.917 1.0375 -0.9860 1.9691 31832TIP3 OH266394 6.571 12.105 2.816 0.0977 -0.1161 0.2366 31832TIP3 H166395 6.612 12.084 2.900 1.0459 -0.8830 -0.3959 31832TIP3 H266396 6.479 12.119 2.837 0.7960 2.8733 1.9008 31833TIP3 OH266397 2.094 9.216 1.288 0.1136 0.3111 -0.3516 31833TIP3 H166398 2.186 9.221 1.313 0.2381 0.2022 -0.7744 31833TIP3 H266399 2.067 9.307 1.278 -0.2439 0.4044 1.2282 31834TIP3 OH266400 5.135 3.065 1.982 0.0442 -0.0637 -0.5773 31834TIP3 H166401 5.198 3.133 2.005 -2.0989 2.4340 -1.6041 31834TIP3 H266402 5.103 3.032 2.066 0.6942 0.6065 -0.0537 31835TIP3 OH266403 8.304 10.403 2.871 -0.3970 0.1412 -0.6560 31835TIP3 H166404 8.289 10.497 2.870 1.0196 0.4201 0.5379 31835TIP3 H266405 8.360 10.388 2.948 -2.1323 -1.9287 0.3266 31836TIP3 OH266406 7.109 1.596 2.642 0.2992 -0.4267 -0.4096 31836TIP3 H166407 7.191 1.597 2.691 0.6804 -0.2686 -1.0275 31836TIP3 H266408 7.096 1.503 2.619 -0.7252 -0.7490 1.3326 31837TIP3 OH266409 3.677 9.278 13.135 -0.2121 0.9430 -0.0837 31837TIP3 H166410 3.665 9.208 13.200 0.6519 0.1687 -0.7400 31837TIP3 H266411 3.668 9.234 13.051 -1.2484 1.9333 -0.5019 31838TIP3 OH266412 10.180 1.259 12.519 -0.3053 -0.0371 -0.0242 31838TIP3 H166413 10.136 1.277 12.435 -1.5002 -1.1925 0.3105 31838TIP3 H266414 10.259 1.211 12.495 -0.3184 0.1897 -0.5308 31839TIP3 OH266415 11.566 7.737 10.758 0.3650 0.2262 0.0511 31839TIP3 H166416 11.563 7.644 10.739 1.4073 0.5326 -1.9576 31839TIP3 H266417 11.643 7.748 10.813 0.2681 -0.0923 0.2521 31840TIP3 OH266418 4.398 1.242 13.311 -0.0777 -0.0174 -0.3345 31840TIP3 H166419 4.412 1.224 13.404 1.5524 0.7991 -0.3800 31840TIP3 H266420 4.450 1.176 13.265 -0.8421 -0.3901 -0.6686 31841TIP3 OH266421 3.460 8.635 13.650 0.2124 -0.1239 -0.2766 31841TIP3 H166422 3.447 8.712 13.594 1.3752 0.0280 -0.3512 31841TIP3 H266423 3.546 8.647 13.688 0.0037 -0.9240 0.4740 31842TIP3 OH266424 5.700 0.246 0.287 -0.0003 -0.1450 -0.1099 31842TIP3 H166425 5.706 0.305 0.211 1.3875 0.4643 0.4387 31842TIP3 H266426 5.647 0.173 0.256 -0.2147 0.5204 -1.3884 31843TIP3 OH266427 7.395 11.598 15.109 -0.4558 0.0145 0.0382 31843TIP3 H166428 7.302 11.576 15.116 -0.9444 1.0785 -2.0630 31843TIP3 H266429 7.406 11.674 15.166 -0.7935 -0.2713 0.4956 31844TIP3 OH266430 7.523 0.170 12.991 -0.0156 0.2259 0.0366 31844TIP3 H166431 7.607 0.204 12.960 -0.1307 0.1168 -0.4068 31844TIP3 H266432 7.531 0.075 12.982 -1.3420 0.2790 -3.1872 31845TIP3 OH266433 4.162 3.778 3.385 0.2704 -0.0737 0.2018 31845TIP3 H166434 4.161 3.759 3.291 0.6077 -0.2579 0.2356 31845TIP3 H266435 4.218 3.710 3.423 2.3621 1.5564 0.1957 31846TIP3 OH266436 1.135 3.012 14.688 -0.5383 0.3616 0.2592 31846TIP3 H166437 1.048 3.051 14.683 -1.0394 -0.7990 -0.6846 31846TIP3 H266438 1.146 2.989 14.780 -1.7702 -0.6015 0.1909 31847TIP3 OH266439 5.730 1.049 1.093 0.1015 -0.4931 -0.0812 31847TIP3 H166440 5.644 1.052 1.136 0.9431 -0.2633 1.7128 31847TIP3 H266441 5.754 0.957 1.093 0.6952 -0.3643 1.2903 31848TIP3 OH266442 2.318 8.590 15.342 -0.3435 0.1857 0.7410 31848TIP3 H166443 2.274 8.656 15.395 -1.6244 -0.8938 1.0829 31848TIP3 H266444 2.306 8.619 15.252 -0.5015 0.6501 0.9072 31849TIP3 OH266445 5.505 10.161 13.656 0.0301 0.4362 -0.3997 31849TIP3 H166446 5.525 10.252 13.680 0.1085 0.3085 0.0174 31849TIP3 H266447 5.521 10.111 13.735 -0.8700 0.1779 -0.3634 31850TIP3 OH266448 1.994 11.605 15.369 -0.4296 0.0010 0.1680 31850TIP3 H166449 1.936 11.529 15.361 -1.4561 0.9692 -2.9625 31850TIP3 H266450 1.935 11.680 15.374 0.5584 0.7663 0.6315 31851TIP3 OH266451 10.805 6.411 1.969 -0.6506 -0.4364 -0.6598 31851TIP3 H166452 10.883 6.466 1.958 0.2859 -1.2797 1.3906 31851TIP3 H266453 10.785 6.415 2.062 -3.1835 -0.1489 -1.1334 31852TIP3 OH266454 11.335 5.487 0.430 0.5549 -0.4133 0.5804 31852TIP3 H166455 11.359 5.543 0.503 0.7777 -0.1757 0.3244 31852TIP3 H266456 11.406 5.422 0.425 0.2836 -0.7398 0.8928 31853TIP3 OH266457 10.560 8.599 1.239 -0.0469 -0.4306 -0.1128 31853TIP3 H166458 10.594 8.663 1.302 0.7122 -0.4003 -0.5412 31853TIP3 H266459 10.525 8.528 1.293 2.0186 -1.1434 0.3644 31854TIP3 OH266460 6.487 10.421 11.052 0.8930 -0.2410 -0.8200 31854TIP3 H166461 6.405 10.424 11.102 1.6437 0.3502 0.4380 31854TIP3 H266462 6.493 10.331 11.021 -0.2944 -0.2569 -1.0385 31855TIP3 OH266463 11.606 1.975 13.082 -0.4273 -0.0906 0.2537 31855TIP3 H166464 11.553 1.957 13.005 -0.2004 2.2943 -0.5440 31855TIP3 H266465 11.557 2.040 13.131 1.3085 1.5697 -0.0853 31856TIP3 OH266466 9.166 3.689 9.253 -0.1092 0.5844 -0.4481 31856TIP3 H166467 9.107 3.673 9.179 0.1661 0.4449 -0.6390 31856TIP3 H266468 9.243 3.635 9.234 -0.4491 -0.2334 0.4333 31857TIP3 OH266469 5.944 10.722 14.427 0.4300 0.4573 -0.0604 31857TIP3 H166470 6.002 10.762 14.362 -0.5703 -1.5305 -2.3826 31857TIP3 H266471 5.862 10.770 14.420 -0.0245 -0.4221 -1.1477 31858TIP3 OH266472 11.129 5.691 2.095 0.4273 0.0437 0.3131 31858TIP3 H166473 11.205 5.709 2.151 0.0574 -3.6601 2.3226 31858TIP3 H266474 11.167 5.655 2.015 0.8507 0.1241 0.4761 31859TIP3 OH266475 0.030 6.560 14.390 0.3400 0.0491 -0.1836 31859TIP3 H166476 0.094 6.490 14.406 -0.5618 -0.6163 0.6225 31859TIP3 H266477 12.074 6.514 14.364 0.1706 0.8714 -1.1788 31860TIP3 OH266478 2.471 1.589 0.304 0.2352 0.1284 0.7075 31860TIP3 H166479 2.488 1.540 0.385 0.6507 -0.2780 0.3840 31860TIP3 H266480 2.488 1.525 0.235 2.2154 1.1236 0.2183 31861TIP3 OH266481 1.464 0.415 3.008 -0.4739 -0.0548 0.1835 31861TIP3 H166482 1.428 0.444 2.925 -2.2457 -1.8223 0.2260 31861TIP3 H266483 1.413 0.463 3.074 -2.1609 -1.7544 0.2262 31862TIP3 OH266484 3.533 8.514 0.582 0.3534 -0.1981 0.1104 31862TIP3 H166485 3.616 8.540 0.622 0.1481 0.6371 0.0094 31862TIP3 H266486 3.471 8.512 0.655 0.0029 1.2222 -0.1193 31863TIP3 OH266487 3.265 3.473 13.643 0.3606 -0.1923 -0.5658 31863TIP3 H166488 3.264 3.383 13.677 1.5288 0.3977 1.1602 31863TIP3 H266489 3.357 3.498 13.646 0.0966 0.9301 -1.4395 31864TIP3 OH266490 9.517 1.105 14.842 0.1457 0.4831 0.0064 31864TIP3 H166491 9.504 1.063 14.927 1.1374 0.5939 0.2341 31864TIP3 H266492 9.607 1.138 14.846 0.0466 0.8904 -0.9165 31865TIP3 OH266493 6.115 3.813 3.242 -0.0803 0.1381 0.3465 31865TIP3 H166494 6.045 3.753 3.268 0.2157 -1.0126 -1.3330 31865TIP3 H266495 6.073 3.898 3.237 -1.6650 -0.6839 -1.6387 31866TIP3 OH266496 5.712 2.133 9.739 -0.4347 -0.1407 0.5554 31866TIP3 H166497 5.732 2.226 9.731 -0.7179 -0.2017 -1.4283 31866TIP3 H266498 5.619 2.127 9.718 -0.1652 -0.9729 -0.4661 31867TIP3 OH266499 3.143 8.499 3.254 0.1507 -0.5844 0.1828 31867TIP3 H166500 3.200 8.452 3.314 0.3989 1.4682 1.6545 31867TIP3 H266501 3.148 8.590 3.282 -0.9181 0.2405 -2.0309 31868TIP3 OH266502 9.622 11.975 3.540 0.2055 0.2013 0.9252 31868TIP3 H166503 9.660 12.050 3.494 1.9006 -1.0877 0.1104 31868TIP3 H266504 9.657 11.899 3.494 0.1106 -1.1306 2.9558 31869TIP3 OH266505 9.394 7.941 12.414 0.0134 -0.2192 -0.2725 31869TIP3 H166506 9.471 7.969 12.365 0.4613 1.3584 1.2509 31869TIP3 H266507 9.397 7.846 12.412 0.0944 -0.2379 -3.1130 31870TIP3 OH266508 9.760 5.839 15.074 -0.0257 0.0200 -0.3472 31870TIP3 H166509 9.816 5.916 15.084 0.1257 -0.2699 1.2817 31870TIP3 H266510 9.752 5.803 15.162 -2.0481 -0.4759 -0.6821 31871TIP3 OH266511 11.214 2.170 15.091 -0.3045 0.1506 0.5617 31871TIP3 H166512 11.302 2.185 15.126 0.8950 -2.7043 -0.8451 31871TIP3 H266513 11.187 2.254 15.055 1.9730 1.0540 0.8152 31872TIP3 OH266514 10.233 2.474 13.830 0.1828 0.5657 0.4695 31872TIP3 H166515 10.304 2.410 13.827 0.4853 0.9253 -0.2657 31872TIP3 H266516 10.155 2.422 13.849 0.6552 0.1839 1.3876 31873TIP3 OH266517 4.848 10.016 2.020 -0.7088 0.0913 0.1473 31873TIP3 H166518 4.881 10.075 1.953 0.0543 1.0623 1.3225 31873TIP3 H266519 4.755 10.038 2.029 -0.3346 1.4656 0.8794 31874TIP3 OH266520 0.907 3.828 1.827 -0.5114 -0.0139 -0.2109 31874TIP3 H166521 0.897 3.887 1.901 0.1827 -1.1290 0.8024 31874TIP3 H266522 0.856 3.751 1.849 0.2335 -0.6332 -0.5714 31875TIP3 OH266523 12.059 3.918 1.009 0.1285 0.2390 0.6323 31875TIP3 H166524 0.013 3.967 1.037 2.1937 -2.8577 0.7416 31875TIP3 H266525 12.081 3.884 0.923 -2.4454 1.7843 -0.7831 31876TIP3 OH266526 8.222 1.250 12.741 -0.4679 0.5556 -0.1060 31876TIP3 H166527 8.127 1.244 12.730 -0.7325 0.0252 2.0197 31876TIP3 H266528 8.236 1.235 12.835 1.7538 0.2251 -0.4463 31877TIP3 OH266529 0.575 6.612 11.567 0.4408 -0.1656 -0.6151 31877TIP3 H166530 0.552 6.582 11.479 -0.7653 0.5443 -0.5707 31877TIP3 H266531 0.529 6.696 11.576 1.7922 0.5422 0.1235 31878TIP3 OH266532 6.416 2.214 13.958 0.3202 -0.3310 -0.2040 31878TIP3 H166533 6.408 2.215 14.054 1.9341 1.1055 -0.0084 31878TIP3 H266534 6.511 2.211 13.943 0.1378 0.6389 -1.7241 31879TIP3 OH266535 6.229 2.509 4.441 0.0421 -0.0211 -0.2311 31879TIP3 H166536 6.248 2.416 4.437 1.1743 0.1649 0.3449 31879TIP3 H266537 6.187 2.521 4.526 1.6174 0.2565 0.5413 31880TIP3 OH266538 9.443 3.765 0.464 0.5042 0.5857 0.1670 31880TIP3 H166539 9.413 3.685 0.420 0.4524 0.5556 0.2562 31880TIP3 H266540 9.457 3.739 0.555 2.1000 0.2756 -0.1510 31881TIP3 OH266541 9.122 11.812 5.503 -0.3050 -0.6865 0.0319 31881TIP3 H166542 9.138 11.869 5.579 -1.6548 -1.4992 0.9842 31881TIP3 H266543 9.093 11.872 5.434 -1.5088 -0.1406 0.9548 31882TIP3 OH266544 9.589 1.398 12.515 0.1266 0.2122 -0.2428 31882TIP3 H166545 9.496 1.383 12.503 0.0170 -0.0853 0.8933 31882TIP3 H266546 9.628 1.373 12.431 -0.7698 0.0132 -0.6123 31883TIP3 OH266547 6.822 11.528 2.811 0.2690 -0.1755 -0.4250 31883TIP3 H166548 6.904 11.515 2.858 -0.2766 -0.1830 0.5454 31883TIP3 H266549 6.789 11.439 2.796 0.1393 -0.1533 -0.2733 31884TIP3 OH266550 4.696 4.119 13.991 -0.7049 0.3395 -1.1041 31884TIP3 H166551 4.681 4.213 13.999 -0.6247 0.2515 0.3380 31884TIP3 H266552 4.613 4.079 14.017 0.3551 -0.0319 2.2310 31885TIP3 OH266553 1.117 7.311 4.417 0.2319 0.4905 -0.4252 31885TIP3 H166554 1.028 7.296 4.387 0.4123 0.6166 -1.0323 31885TIP3 H266555 1.131 7.405 4.408 -0.4900 0.9335 2.2548 31886TIP3 OH266556 2.526 0.808 3.805 -0.7436 -0.3045 -0.4767 31886TIP3 H166557 2.554 0.847 3.888 -1.4345 0.9388 -0.7945 31886TIP3 H266558 2.488 0.724 3.830 1.2659 -1.0666 0.1776 31887TIP3 OH266559 10.063 5.328 4.252 0.2156 0.4490 -0.2476 31887TIP3 H166560 10.064 5.239 4.287 1.0569 0.8573 0.8283 31887TIP3 H266561 10.134 5.373 4.299 -1.8685 2.4227 1.2042 31888TIP3 OH266562 2.467 9.320 4.259 0.1242 0.2232 0.0706 31888TIP3 H166563 2.493 9.304 4.350 3.8582 -1.6951 -1.0926 31888TIP3 H266564 2.406 9.250 4.239 -0.3732 0.3920 0.9737 31889TIP3 OH266565 7.568 2.526 14.341 -0.1724 0.4634 0.0685 31889TIP3 H166566 7.637 2.462 14.321 -1.0774 -0.4360 -0.2425 31889TIP3 H266567 7.547 2.566 14.256 -1.2541 -0.5393 -0.1651 31890TIP3 OH266568 1.733 6.042 14.125 0.0245 0.3566 -0.4063 31890TIP3 H166569 1.756 6.083 14.208 -3.9391 0.1311 0.9998 31890TIP3 H266570 1.670 5.974 14.148 -0.1895 -0.6431 -3.5106 31891TIP3 OH266571 10.094 4.577 0.177 -0.2466 0.8008 -0.8119 31891TIP3 H166572 10.155 4.519 0.223 -0.4994 0.5864 -0.7481 31891TIP3 H266573 10.070 4.643 0.243 2.1191 2.6096 -1.6017 31892TIP3 OH266574 0.173 11.803 11.986 -0.2151 0.0707 -0.3135 31892TIP3 H166575 0.214 11.874 12.035 0.4573 0.0782 -0.8891 31892TIP3 H266576 0.084 11.799 12.021 -0.1869 1.0369 -0.1139 31893TIP3 OH266577 3.992 4.300 15.329 -0.1334 0.3946 -0.4597 31893TIP3 H166578 3.954 4.219 15.364 -0.2181 0.3060 -0.7506 31893TIP3 H266579 4.009 4.280 15.237 -1.7576 1.2634 -0.9747 31894TIP3 OH266580 10.875 5.987 0.752 -0.0125 0.5869 0.1093 31894TIP3 H166581 10.888 5.900 0.713 -4.2316 -0.3391 0.3144 31894TIP3 H266582 10.840 6.040 0.681 -0.9877 0.9835 0.8620 31895TIP3 OH266583 9.994 3.537 0.046 0.0522 0.5195 0.3246 31895TIP3 H166584 9.971 3.571 0.133 1.3454 1.8451 0.1973 31895TIP3 H266585 10.089 3.526 0.050 -0.1348 -1.7254 -0.1702 31896TIP3 OH266586 7.261 9.275 5.079 0.1299 0.7804 -0.1269 31896TIP3 H166587 7.308 9.329 5.015 -0.6364 1.5919 -0.0226 31896TIP3 H266588 7.319 9.271 5.155 -0.4498 2.8047 0.4745 31897TIP3 OH266589 0.226 11.005 12.157 0.0608 -0.0123 -0.6366 31897TIP3 H166590 0.205 11.075 12.217 -1.7915 -0.5533 -0.5999 31897TIP3 H266591 0.214 11.043 12.070 3.9843 1.1657 -0.8550 31898TIP3 OH266592 6.588 10.993 14.590 -0.2853 -0.0503 -0.4934 31898TIP3 H166593 6.578 10.924 14.656 0.4808 -0.1331 -0.4480 31898TIP3 H266594 6.505 11.041 14.591 -0.7465 -0.8357 -0.3698 31899TIP3 OH266595 1.253 0.126 13.231 -0.6717 -0.0132 0.2067 31899TIP3 H166596 1.263 0.130 13.326 -1.0320 0.6421 0.2206 31899TIP3 H266597 1.205 0.205 13.208 -2.9513 -1.4416 -0.2222 31900TIP3 OH266598 6.662 4.638 14.429 -0.4165 -0.0130 -0.0215 31900TIP3 H166599 6.658 4.631 14.524 1.1399 -1.6234 -0.0146 31900TIP3 H266600 6.730 4.576 14.403 -0.4036 0.7907 -2.1526 31901TIP3 OH266601 10.173 1.254 14.134 0.5134 -0.2361 0.3809 31901TIP3 H166602 10.106 1.297 14.186 -0.6111 -0.5112 -0.7955 31901TIP3 H266603 10.242 1.232 14.197 -1.1598 -1.3170 1.9329 31902TIP3 OH266604 7.231 3.552 12.344 -0.8173 0.1812 -0.2585 31902TIP3 H166605 7.147 3.507 12.339 0.1081 -1.7202 0.3276 31902TIP3 H266606 7.283 3.500 12.405 0.9645 1.0167 -0.9757 31903TIP3 OH266607 2.161 7.591 1.823 -0.1555 -0.0235 -0.1128 31903TIP3 H166608 2.252 7.617 1.808 -0.1196 -0.5804 -0.9120 31903TIP3 H266609 2.136 7.637 1.903 0.3863 1.2458 -0.6406 31904TIP3 OH266610 2.429 3.882 13.501 -0.0557 -0.3872 0.2240 31904TIP3 H166611 2.344 3.839 13.494 -0.0291 -0.5959 1.0142 31904TIP3 H266612 2.478 3.852 13.424 -1.0437 0.5719 -0.8093 31905TIP3 OH266613 1.531 10.181 5.549 -0.1080 0.1703 0.8188 31905TIP3 H166614 1.507 10.116 5.615 -0.7846 -0.2727 0.1580 31905TIP3 H266615 1.517 10.266 5.593 0.0260 -0.1206 1.4305 31906TIP3 OH266616 2.073 3.031 3.991 0.1539 -0.2095 -0.3046 31906TIP3 H166617 2.022 3.099 3.948 -0.8424 -0.3434 0.6403 31906TIP3 H266618 2.116 2.984 3.919 -3.0439 -1.7092 -1.4111 31907TIP3 OH266619 9.339 1.915 1.948 0.0091 0.3181 -0.7530 31907TIP3 H166620 9.432 1.892 1.945 0.1247 0.6552 0.0272 31907TIP3 H266621 9.318 1.918 2.042 -0.7562 0.3587 -0.9218 31908TIP3 OH266622 7.973 9.473 2.055 0.4635 0.2146 -0.1982 31908TIP3 H166623 7.953 9.502 1.966 0.3841 0.5711 -0.0638 31908TIP3 H266624 8.067 9.456 2.054 0.5581 0.7160 -0.2122 31909TIP3 OH266625 6.550 1.779 3.555 -0.2082 -0.4873 0.4055 31909TIP3 H166626 6.463 1.740 3.567 0.0447 -0.7664 1.4506 31909TIP3 H266627 6.532 1.868 3.526 -0.8761 -0.2523 1.4917 31910TIP3 OH266628 9.519 8.736 13.741 0.0771 -0.1590 -0.0937 31910TIP3 H166629 9.525 8.706 13.832 -0.3856 0.1968 0.0589 31910TIP3 H266630 9.438 8.698 13.708 0.0483 0.0222 -0.2367 31911TIP3 OH266631 0.885 11.889 2.606 0.1681 -0.4895 -0.0939 31911TIP3 H166632 0.795 11.895 2.575 0.9166 0.6312 -2.2014 31911TIP3 H266633 0.877 11.885 2.702 -2.1514 -2.0471 -0.2647 31912TIP3 OH266634 1.684 7.911 12.592 0.2036 0.3746 -0.2259 31912TIP3 H166635 1.618 7.851 12.628 0.8014 -0.6826 -0.8341 31912TIP3 H266636 1.653 7.931 12.504 0.1866 0.6728 -0.1512 31913TIP3 OH266637 4.976 5.806 4.283 -0.2500 0.2590 0.6501 31913TIP3 H166638 4.924 5.769 4.211 2.7846 0.0663 -1.6347 31913TIP3 H266639 5.001 5.730 4.336 -0.5196 0.0801 0.5210 31914TIP3 OH266640 4.402 0.009 15.224 0.2296 -0.7142 0.9494 31914TIP3 H166641 4.450 12.101 15.148 1.7020 -0.6793 1.8212 31914TIP3 H266642 4.460 0.074 15.263 -0.9043 -0.0510 1.5944 31915TIP3 OH266643 2.031 6.036 4.623 -0.5415 -0.2867 0.4989 31915TIP3 H166644 1.979 5.958 4.640 -0.6996 -0.2087 0.3740 31915TIP3 H266645 2.052 6.070 4.710 2.1223 -2.1421 0.7097 31916TIP3 OH266646 3.843 5.098 10.894 0.4733 0.1526 0.3992 31916TIP3 H166647 3.790 5.025 10.863 -1.4309 1.2938 0.8144 31916TIP3 H266648 3.802 5.125 10.976 -0.8011 3.5411 -1.1587 31917TIP3 OH266649 1.918 9.367 13.002 -0.0776 0.4708 -0.2547 31917TIP3 H166650 1.823 9.361 13.010 -0.2449 0.8092 -1.7664 31917TIP3 H266651 1.935 9.362 12.908 1.3769 0.7624 -0.0340 31918TIP3 OH266652 3.610 2.186 2.841 0.9490 -0.4644 -0.4661 31918TIP3 H166653 3.528 2.219 2.802 0.9578 -0.9445 -0.9090 31918TIP3 H266654 3.675 2.197 2.771 1.2356 -0.1959 -0.1550 31919TIP3 OH266655 4.440 7.032 12.050 -0.0772 -0.1184 0.1133 31919TIP3 H166656 4.364 6.978 12.073 0.1811 0.1314 1.6523 31919TIP3 H266657 4.484 7.048 12.133 2.4161 -1.3265 -0.8618 31920TIP3 OH266658 9.861 1.650 2.902 -0.2248 0.3314 -0.1513 31920TIP3 H166659 9.874 1.737 2.940 -1.2251 0.2333 0.4336 31920TIP3 H266660 9.950 1.615 2.891 0.4407 2.5942 -3.2715 31921TIP3 OH266661 11.079 7.672 2.406 0.3959 -0.2239 0.1541 31921TIP3 H166662 11.059 7.657 2.498 -0.6922 1.1828 0.1890 31921TIP3 H266663 11.109 7.763 2.402 0.3220 -0.2292 -0.8916 31922TIP3 OH266664 9.437 11.699 12.323 -0.0591 0.0377 -0.0076 31922TIP3 H166665 9.524 11.658 12.320 0.0771 0.3676 -0.9616 31922TIP3 H266666 9.447 11.772 12.383 0.2748 -0.0364 0.0274 31923TIP3 OH266667 6.863 6.152 4.793 0.1875 -0.3969 -0.3027 31923TIP3 H166668 6.852 6.111 4.707 -0.2961 0.3742 -0.6173 31923TIP3 H266669 6.781 6.134 4.839 -0.8417 1.8061 -1.1398 31924TIP3 OH266670 4.404 9.131 12.353 0.3654 -0.1101 0.1331 31924TIP3 H166671 4.316 9.100 12.333 0.0906 1.0548 -0.5300 31924TIP3 H266672 4.427 9.087 12.435 0.2499 -2.5050 -1.0527 31925TIP3 OH266673 6.075 3.492 1.243 0.5730 0.2851 -0.8964 31925TIP3 H166674 6.136 3.552 1.286 0.3313 1.7109 -2.4140 31925TIP3 H266675 6.108 3.485 1.153 1.1264 -2.6532 -0.5540 31926TIP3 OH266676 2.968 2.851 15.302 -0.3606 -0.2751 0.3746 31926TIP3 H166677 3.031 2.779 15.297 -0.8558 -0.6562 -0.8780 31926TIP3 H266678 3.015 2.927 15.265 0.1179 0.0321 1.5770 31927TIP3 OH266679 6.548 3.079 12.192 -0.0200 0.3030 0.9120 31927TIP3 H166680 6.594 3.162 12.180 -0.3537 0.2284 -1.1767 31927TIP3 H266681 6.461 3.103 12.222 -0.3251 0.7659 -0.3137 31928TIP3 OH266682 9.004 8.419 12.997 -0.1175 0.3196 -0.1833 31928TIP3 H166683 9.089 8.403 12.956 -0.8143 -0.7271 -1.3120 31928TIP3 H266684 9.024 8.443 13.087 1.4114 1.1801 -0.7217 31929TIP3 OH266685 8.953 4.163 14.285 -0.1265 -0.3980 -0.5272 31929TIP3 H166686 8.956 4.148 14.380 -0.5652 0.5793 -0.3458 31929TIP3 H266687 9.035 4.207 14.265 0.6441 -1.9223 -0.8703 31930TIP3 OH266688 9.900 4.788 11.264 -0.3975 -0.8153 0.0916 31930TIP3 H166689 9.886 4.851 11.193 -0.4570 1.0733 1.7249 31930TIP3 H266690 9.860 4.828 11.341 1.0237 -2.0908 1.5659 31931TIP3 OH266691 11.694 8.544 11.030 -0.2382 0.4490 0.1139 31931TIP3 H166692 11.752 8.502 10.967 -1.0203 0.9532 -0.9864 31931TIP3 H266693 11.648 8.472 11.072 1.9421 -0.0223 1.8142 31932TIP3 OH266694 10.689 0.156 2.894 -0.3381 0.4801 0.1261 31932TIP3 H166695 10.687 0.113 2.979 -1.8702 -0.1750 -0.2032 31932TIP3 H266696 10.738 0.096 2.838 -2.2086 -0.8010 -0.2548 31933TIP3 OH266697 0.529 10.841 14.990 0.2872 0.0620 -0.0916 31933TIP3 H166698 0.537 10.936 14.987 0.5320 0.0506 0.1884 31933TIP3 H266699 0.436 10.824 14.977 -0.2557 0.4720 2.7023 31934TIP3 OH266700 1.436 6.953 15.025 0.4851 -0.5985 0.4332 31934TIP3 H166701 1.492 6.878 15.004 -0.8445 -1.6221 0.4322 31934TIP3 H266702 1.406 6.936 15.114 0.5624 0.1920 0.6126 31935TIP3 OH266703 11.069 8.279 10.632 0.2670 -0.0281 -0.4232 31935TIP3 H166704 11.049 8.314 10.545 0.2809 0.5345 -0.1995 31935TIP3 H266705 10.984 8.248 10.665 0.2318 -0.0911 -0.5716 31936TIP3 OH266706 7.247 3.874 4.777 0.0485 0.0825 -0.4212 31936TIP3 H166707 7.207 3.823 4.706 0.6823 -0.5791 -0.3206 31936TIP3 H266708 7.214 3.963 4.765 -0.6289 -0.2325 -0.9519 31937TIP3 OH266709 3.300 7.073 13.416 -0.1161 -0.3508 -0.4145 31937TIP3 H166710 3.236 7.034 13.476 -1.9511 0.8089 -1.5294 31937TIP3 H266711 3.385 7.047 13.451 -1.1855 -2.5508 0.7340 31938TIP3 OH266712 7.706 9.039 3.322 -0.3296 -0.2650 0.0911 31938TIP3 H166713 7.731 8.977 3.254 0.4937 0.8626 -0.6741 31938TIP3 H266714 7.675 9.116 3.274 0.9222 0.8170 0.9458 31939TIP3 OH266715 1.520 2.264 9.942 -0.3778 0.0240 0.3787 31939TIP3 H166716 1.550 2.351 9.967 -1.0992 0.1090 0.9932 31939TIP3 H266717 1.551 2.206 10.012 1.0472 -0.4077 -0.5806 31940TIP3 OH266718 2.197 11.370 11.039 0.7626 -0.8534 0.1820 31940TIP3 H166719 2.129 11.418 10.990 0.8179 -1.7936 -0.8611 31940TIP3 H266720 2.148 11.320 11.104 0.5129 -0.9896 -0.1068 31941TIP3 OH266721 5.174 5.231 13.223 -0.8202 -0.6014 0.2122 31941TIP3 H166722 5.140 5.274 13.144 -0.3711 -1.1366 -0.2817 31941TIP3 H266723 5.097 5.222 13.280 -0.8633 1.1428 0.4797 31942TIP3 OH266724 2.092 2.531 9.396 0.0289 0.0874 -0.2373 31942TIP3 H166725 2.010 2.579 9.408 -0.2423 -0.0175 -1.4809 31942TIP3 H266726 2.160 2.594 9.422 -0.4098 0.4199 0.1308 31943TIP3 OH266727 8.960 2.303 2.042 -0.2486 0.6448 -0.0125 31943TIP3 H166728 8.883 2.261 2.004 0.4724 0.5294 -1.3997 31943TIP3 H266729 8.986 2.245 2.114 -2.5034 1.6232 1.7203 31944TIP3 OH266730 4.438 1.532 11.534 -0.9978 0.4438 -0.4863 31944TIP3 H166731 4.434 1.448 11.488 -1.1614 1.3276 -2.1387 31944TIP3 H266732 4.531 1.548 11.547 -0.9824 -1.4799 2.7787 31945TIP3 OH266733 4.365 3.036 9.493 -0.0295 0.2711 -0.8196 31945TIP3 H166734 4.422 2.959 9.488 0.3006 0.5146 -0.8020 31945TIP3 H266735 4.406 3.100 9.435 1.0609 1.3199 1.0200 31946TIP3 OH266736 1.192 0.104 12.233 -0.3135 -0.4911 -0.2532 31946TIP3 H166737 1.098 0.117 12.221 -0.0742 1.4495 -0.4014 31946TIP3 H266738 1.230 0.190 12.213 1.6009 -1.5291 -1.2726 31947TIP3 OH266739 5.801 0.841 9.349 -0.6182 0.2056 0.8407 31947TIP3 H166740 5.858 0.890 9.290 -0.1895 -1.1759 0.0636 31947TIP3 H266741 5.720 0.829 9.300 -0.4031 -0.6108 0.6724 31948TIP3 OH266742 6.378 8.263 12.294 -0.4855 -0.7062 -0.0456 31948TIP3 H166743 6.424 8.263 12.378 0.7492 3.0486 -0.5158 31948TIP3 H266744 6.440 8.305 12.233 -2.4042 -0.6804 -2.1124 31949TIP3 OH266745 0.776 11.367 10.676 0.6655 0.4385 -0.0465 31949TIP3 H166746 0.843 11.339 10.614 0.0329 0.2180 -0.6493 31949TIP3 H266747 0.765 11.293 10.736 1.6814 0.8668 0.6960 31950TIP3 OH266748 9.418 1.896 12.362 -0.0290 0.3660 -0.4212 31950TIP3 H166749 9.504 1.901 12.405 -0.7676 -0.3923 1.2255 31950TIP3 H266750 9.388 1.987 12.358 -0.5929 0.3833 2.1778 31951TIP3 OH266751 10.269 4.237 14.137 0.2190 -0.0195 -0.2044 31951TIP3 H166752 10.279 4.329 14.112 -0.6962 0.1131 -0.0998 31951TIP3 H266753 10.328 4.227 14.212 0.1476 0.5465 -0.0679 31952TIP3 OH266754 8.092 5.130 12.542 0.3822 0.2245 0.2560 31952TIP3 H166755 8.107 5.050 12.593 -0.9726 -0.5321 -0.4604 31952TIP3 H266756 8.120 5.201 12.599 -1.2915 -0.5749 2.2006 31953TIP3 OH266757 6.583 10.666 2.705 -0.0723 0.7517 -0.1627 31953TIP3 H166758 6.558 10.754 2.734 2.7803 0.7487 2.9706 31953TIP3 H266759 6.581 10.613 2.785 0.2088 -1.5659 -1.5904 31954TIP3 OH266760 9.495 2.746 0.413 -0.2370 -0.2970 -0.1655 31954TIP3 H166761 9.527 2.742 0.503 -0.3171 -0.7484 -0.1537 31954TIP3 H266762 9.483 2.839 0.395 2.2691 0.0254 -0.5846 31955TIP3 OH266763 9.980 11.220 1.544 0.0293 -0.1088 0.3118 31955TIP3 H166764 10.040 11.273 1.493 -0.1434 1.5047 1.6941 31955TIP3 H266765 9.937 11.282 1.604 -1.8820 -1.4389 0.4374 31956TIP3 OH266766 11.982 1.278 11.318 -0.3380 -0.1277 -0.2672 31956TIP3 H166767 12.063 1.320 11.346 -0.9925 0.8777 0.1795 31956TIP3 H266768 11.966 1.311 11.230 -0.4239 -0.0946 -0.2390 31957TIP3 OH266769 5.249 8.871 10.683 -0.0296 0.1160 0.5738 31957TIP3 H166770 5.331 8.916 10.663 0.1396 0.6097 2.2604 31957TIP3 H266771 5.188 8.942 10.702 -1.3543 -0.1361 -2.1536 31958TIP3 OH266772 0.807 4.191 1.348 -0.6775 -0.9080 -0.1796 31958TIP3 H166773 0.751 4.157 1.278 -2.3289 -0.6968 0.9751 31958TIP3 H266774 0.829 4.114 1.400 1.2504 -1.2030 -1.3342 31959TIP3 OH266775 11.220 10.150 13.122 0.1681 -0.5724 0.4246 31959TIP3 H166776 11.263 10.066 13.107 0.9634 -0.2678 0.9779 31959TIP3 H266777 11.291 10.211 13.143 -0.4522 0.1182 0.5797 31960TIP3 OH266778 7.177 9.164 14.852 0.1391 0.2083 0.1379 31960TIP3 H166779 7.105 9.171 14.789 1.6068 -0.0844 -1.6828 31960TIP3 H266780 7.217 9.251 14.853 2.7602 -0.7353 -2.8342 31961TIP3 OH266781 8.909 6.045 11.773 -0.2921 -0.0842 -0.6069 31961TIP3 H166782 8.864 5.961 11.777 -1.6876 0.6674 0.0978 31961TIP3 H266783 8.935 6.064 11.863 -0.3004 0.4075 -0.7035 31962TIP3 OH266784 4.378 9.980 2.237 -0.0891 -0.2387 0.5211 31962TIP3 H166785 4.390 9.915 2.168 2.1429 0.7557 -0.1468 31962TIP3 H266786 4.343 10.057 2.191 -0.7816 -0.2930 0.9404 31963TIP3 OH266787 11.785 2.695 13.905 -0.0434 -0.5392 0.1836 31963TIP3 H166788 11.798 2.610 13.862 0.6859 0.0999 -0.9120 31963TIP3 H266789 11.873 2.732 13.914 -0.4209 0.5376 -0.3076 31964TIP3 OH266790 7.356 7.916 13.568 0.1248 -0.3937 -0.1710 31964TIP3 H166791 7.340 7.879 13.482 1.1666 -0.3770 -0.3813 31964TIP3 H266792 7.413 7.991 13.552 -0.6987 0.3790 0.4110 31965TIP3 OH266793 2.637 10.110 15.125 -0.3841 0.4820 0.2006 31965TIP3 H166794 2.661 10.152 15.207 0.3513 1.6119 -0.5620 31965TIP3 H266795 2.714 10.122 15.069 -0.5580 -0.9702 -0.4049 31966TIP3 OH266796 7.790 7.435 9.627 -0.3555 0.0196 0.0734 31966TIP3 H166797 7.791 7.341 9.644 -0.8765 0.0088 0.0710 31966TIP3 H266798 7.813 7.443 9.534 0.6632 -0.0369 0.3107 31967TIP3 OH266799 11.613 11.013 11.066 -0.0636 -0.4774 -0.3053 31967TIP3 H166800 11.564 10.972 10.995 -1.2543 0.4123 -0.0220 31967TIP3 H266801 11.630 11.101 11.035 -1.3451 0.2027 0.8273 31968TIP3 OH266802 10.497 3.948 3.840 0.0463 0.4239 -0.5158 31968TIP3 H166803 10.412 3.916 3.811 0.2159 -0.5191 -0.0168 31968TIP3 H266804 10.557 3.874 3.826 0.6431 0.8379 -0.2063 31969TIP3 OH266805 2.390 10.268 13.337 -0.5417 0.2740 -0.0061 31969TIP3 H166806 2.468 10.288 13.285 -0.8056 -1.1666 -1.0108 31969TIP3 H266807 2.421 10.214 13.409 -0.4130 0.9152 0.4252 31970TIP3 OH266808 0.885 2.737 5.361 0.4529 -0.4072 0.1212 31970TIP3 H166809 0.857 2.683 5.435 -1.1374 -1.5483 -1.2328 31970TIP3 H266810 0.803 2.768 5.322 1.1744 -0.8832 -1.8802 31971TIP3 OH266811 2.650 8.199 0.720 0.9770 -0.1996 -0.3222 31971TIP3 H166812 2.629 8.191 0.627 -1.5377 0.1963 0.1418 31971TIP3 H266813 2.663 8.292 0.734 -0.3570 -0.0443 0.0073 31972TIP3 OH266814 8.902 0.039 2.508 0.2968 -0.2785 -0.2042 31972TIP3 H166815 8.866 0.092 2.580 -0.2393 -0.9867 0.0616 31972TIP3 H266816 8.897 0.096 2.432 -1.3437 -0.3109 -0.1609 31973TIP3 OH266817 5.881 1.111 1.680 0.0446 0.0210 -0.8652 31973TIP3 H166818 5.957 1.120 1.622 0.0342 0.0294 -0.8775 31973TIP3 H266819 5.919 1.111 1.768 0.0606 0.0095 -0.8718 31974TIP3 OH266820 2.148 11.744 11.747 0.1089 -0.5080 0.0870 31974TIP3 H166821 2.118 11.831 11.721 0.6312 -0.3440 0.0226 31974TIP3 H266822 2.068 11.693 11.755 -0.2138 0.0079 0.2350 31975TIP3 OH266823 0.082 7.799 0.397 0.2358 -0.5822 -0.1610 31975TIP3 H166824 0.115 7.870 0.453 -0.3301 -0.8541 0.5416 31975TIP3 H266825 0.106 7.825 0.308 -1.4819 1.4108 -0.1394 31976TIP3 OH266826 9.333 10.180 12.990 0.3063 0.1451 -0.3180 31976TIP3 H166827 9.272 10.254 12.987 1.2681 0.9225 -1.7763 31976TIP3 H266828 9.417 10.220 13.013 0.5220 -0.7444 0.4711 31977TIP3 OH266829 8.930 2.302 13.362 -0.1257 -0.4304 -0.2195 31977TIP3 H166830 8.882 2.223 13.385 0.2977 -0.2868 1.2532 31977TIP3 H266831 8.918 2.311 13.267 -2.2633 -0.8545 -0.0262 31978TIP3 OH266832 3.350 10.833 12.482 -0.1905 0.5898 0.2495 31978TIP3 H166833 3.273 10.879 12.449 0.3783 1.9799 0.7759 31978TIP3 H266834 3.332 10.821 12.575 0.4488 1.4521 0.5002 31979TIP3 OH266835 9.750 5.381 4.496 -0.3568 -0.4099 -0.1494 31979TIP3 H166836 9.740 5.462 4.446 2.0423 -0.4360 -0.7884 31979TIP3 H266837 9.772 5.315 4.431 0.5072 -0.9541 0.6681 31980TIP3 OH266838 1.977 8.783 2.946 -0.3824 0.5609 0.5951 31980TIP3 H166839 1.902 8.795 2.886 -1.8222 -0.7514 2.0495 31980TIP3 H266840 1.937 8.761 3.030 1.6682 -3.0838 0.7874 31981TIP3 OH266841 2.685 4.942 0.553 -0.3013 -0.0636 -0.3904 31981TIP3 H166842 2.767 4.894 0.565 -0.5971 -0.8112 -1.2052 31981TIP3 H266843 2.703 5.030 0.584 1.5343 0.4455 -2.6685 31982TIP3 OH266844 7.799 11.924 3.233 -0.2829 -0.1467 0.1473 31982TIP3 H166845 7.847 11.969 3.303 0.1656 0.7161 -0.6910 31982TIP3 H266846 7.759 11.994 3.182 -0.1378 -0.7259 -0.7958 31983TIP3 OH266847 3.771 9.692 11.103 -1.0030 0.1825 -0.7571 31983TIP3 H166848 3.803 9.604 11.121 -3.2388 -0.3334 1.3379 31983TIP3 H266849 3.757 9.694 11.008 1.9825 -0.5722 -1.3087 31984TIP3 OH266850 4.641 5.700 15.370 0.3829 0.2527 0.5388 31984TIP3 H166851 4.673 5.788 15.389 3.0527 -0.4655 -0.1889 31984TIP3 H266852 4.705 5.642 15.412 -2.7521 -1.5035 3.4345 31985TIP3 OH266853 5.469 2.174 11.490 0.1763 -0.3509 0.1551 31985TIP3 H166854 5.467 2.255 11.541 2.6400 0.9199 -1.5428 31985TIP3 H266855 5.451 2.203 11.400 -0.0865 -1.9100 -0.3191 31986TIP3 OH266856 5.301 2.238 14.371 -0.0693 0.3270 0.2792 31986TIP3 H166857 5.205 2.235 14.364 -0.3229 -0.2141 2.9795 31986TIP3 H266858 5.327 2.147 14.380 0.5754 0.5517 0.7065 31987TIP3 OH266859 7.983 10.061 9.289 0.2429 0.3775 0.1408 31987TIP3 H166860 7.889 10.048 9.303 0.2008 1.1263 0.5973 31987TIP3 H266861 8.014 10.100 9.371 0.9648 0.0760 0.0155 31988TIP3 OH266862 4.954 4.072 15.451 0.3326 -0.2151 -0.5202 31988TIP3 H166863 4.999 4.127 15.387 -0.8957 0.8009 -0.5496 31988TIP3 H266864 4.878 4.124 0.018 0.5836 -0.7935 1.4415 31989TIP3 OH266865 2.592 3.959 14.945 -0.2452 -0.3657 -0.0223 31989TIP3 H166866 2.608 3.899 14.872 -4.0043 -1.1133 -0.4355 31989TIP3 H266867 2.621 3.911 15.023 -1.7920 -2.2056 -0.5037 31990TIP3 OH266868 5.540 1.198 12.710 -0.8112 0.3463 -0.8079 31990TIP3 H166869 5.450 1.170 12.696 -0.9494 1.6166 -2.8182 31990TIP3 H266870 5.593 1.121 12.687 -1.3302 -0.4113 0.4081 31991TIP3 OH266871 1.868 1.287 14.318 0.4239 0.1414 0.3288 31991TIP3 H166872 1.803 1.317 14.383 -0.3130 -0.3293 -0.1692 31991TIP3 H266873 1.940 1.349 14.326 -1.5087 2.8684 -1.5006 31992TIP3 OH266874 12.069 8.115 15.277 -0.3456 -0.0465 -0.2531 31992TIP3 H166875 11.996 8.084 15.223 -0.2152 -1.0299 0.1035 31992TIP3 H266876 12.092 8.039 15.331 -2.2314 1.5698 3.1798 31993TIP3 OH266877 11.469 4.582 0.504 -0.0291 0.1527 0.2128 31993TIP3 H166878 11.413 4.658 0.514 1.4420 1.2146 0.7112 31993TIP3 H266879 11.418 4.522 0.450 -1.7092 0.9685 0.8099 31994TIP3 OH266880 2.618 5.198 11.081 0.3766 0.2345 -0.4103 31994TIP3 H166881 2.629 5.258 11.154 2.2164 -1.0514 0.4696 31994TIP3 H266882 2.581 5.119 11.120 -0.5043 0.2148 -1.2487 31995TIP3 OH266883 5.449 4.992 2.407 -0.0782 0.5880 -0.6930 31995TIP3 H166884 5.460 4.898 2.393 1.6275 0.5115 0.7340 31995TIP3 H266885 5.354 5.004 2.413 -0.3977 -0.8032 -2.1929 31996TIP3 OH266886 9.773 1.300 14.975 -0.7965 -0.1516 -0.0750 31996TIP3 H166887 9.729 1.384 14.991 -2.1536 -0.8350 -0.0758 31996TIP3 H266888 9.813 1.277 15.058 -1.5362 -0.1288 0.2922 31997TIP3 OH266889 2.969 1.178 10.133 -0.3874 0.1886 -0.2224 31997TIP3 H166890 2.952 1.142 10.046 -4.0121 2.2227 -0.5719 31997TIP3 H266891 3.018 1.259 10.117 1.6280 -0.9245 -0.0116 31998TIP3 OH266892 10.369 10.977 0.102 0.2831 -0.3458 -0.3209 31998TIP3 H166893 10.310 11.026 0.045 1.4548 -0.2488 -1.4717 31998TIP3 H266894 10.314 10.906 0.137 -0.9418 0.7004 -0.0417 31999TIP3 OH266895 10.889 1.923 12.090 -0.6871 -0.3676 0.3395 31999TIP3 H166896 10.954 1.854 12.104 -0.0610 0.2471 0.5170 31999TIP3 H266897 10.921 1.997 12.141 -0.7485 0.4265 -0.7508 32000TIP3 OH266898 6.133 5.000 15.267 -0.6357 0.0189 -0.2018 32000TIP3 H166899 6.056 5.054 15.250 -0.4483 -0.1170 -1.6210 32000TIP3 H266900 6.149 5.008 15.361 -2.1350 0.3707 0.0354 32001TIP3 OH266901 6.112 7.758 11.455 0.7970 0.4328 0.2077 32001TIP3 H166902 6.170 7.723 11.387 1.2518 1.4311 0.0683 32001TIP3 H266903 6.142 7.848 11.468 -0.3975 0.7994 0.4995 32002TIP3 OH266904 11.564 2.585 3.340 0.5852 -0.3563 0.0988 32002TIP3 H166905 11.494 2.621 3.395 0.9908 0.6445 -0.0239 32002TIP3 H266906 11.538 2.608 3.251 1.6676 1.1128 0.1380 32003TIP3 OH266907 4.053 6.696 13.263 0.6737 0.9774 -0.1724 32003TIP3 H166908 4.027 6.648 13.185 -0.4897 1.0406 0.1686 32003TIP3 H266909 4.149 6.700 13.257 0.6555 0.2995 -1.1819 32004TIP3 OH266910 5.277 3.551 12.213 0.2463 0.9129 -0.1951 32004TIP3 H166911 5.370 3.560 12.230 0.1593 1.0998 0.1740 32004TIP3 H266912 5.244 3.496 12.285 -0.1665 1.9224 0.4012 32005TIP3 OH266913 9.737 7.926 13.093 0.1650 0.0098 0.3226 32005TIP3 H166914 9.659 7.980 13.101 0.6977 0.6437 1.3693 32005TIP3 H266915 9.731 7.889 13.005 -1.6126 -0.4334 0.5920 32006TIP3 OH266916 10.793 2.546 2.057 0.2656 0.0353 0.0776 32006TIP3 H166917 10.861 2.493 2.015 0.5148 0.7490 -0.4423 32006TIP3 H266918 10.711 2.504 2.033 0.4697 -0.2300 -0.1601 32007TIP3 OH266919 5.878 1.655 9.164 0.6576 0.2934 -0.5502 32007TIP3 H166920 5.956 1.674 9.112 1.0132 1.4915 0.3972 32007TIP3 H266921 5.889 1.705 9.244 0.5234 -2.1364 1.0861 32008TIP3 OH266922 0.496 2.273 10.769 -0.2177 -0.0361 0.3621 32008TIP3 H166923 0.504 2.337 10.698 -2.5657 1.7446 1.5504 32008TIP3 H266924 0.476 2.325 10.846 -0.1751 -2.0841 1.8334 32009TIP3 OH266925 9.218 7.726 14.505 -0.2215 0.0061 -0.3692 32009TIP3 H166926 9.188 7.813 14.530 -2.5811 -0.3642 -1.5924 32009TIP3 H266927 9.308 7.739 14.474 -0.3252 1.8894 0.0124 32010TIP3 OH266928 5.544 2.594 4.751 0.0945 -0.3261 0.0437 32010TIP3 H166929 5.635 2.624 4.754 0.0429 0.0028 -1.2220 32010TIP3 H266930 5.550 2.502 4.724 0.0840 -0.5786 0.8643 32011TIP3 OH266931 4.356 0.987 3.573 0.4542 0.7645 -0.3142 32011TIP3 H166932 4.271 1.008 3.535 0.4105 1.5963 0.2131 32011TIP3 H266933 4.407 0.951 3.501 -0.9058 -1.4304 -0.2578 32012TIP3 OH266934 4.490 11.070 2.407 -0.4358 0.0055 0.1125 32012TIP3 H166935 4.433 11.061 2.330 -0.9172 0.7217 0.3724 32012TIP3 H266936 4.565 11.015 2.387 -0.2846 0.6064 -1.1333 32013TIP3 OH266937 3.384 3.313 3.885 -0.3297 0.0568 0.0089 32013TIP3 H166938 3.400 3.408 3.889 2.0065 -0.3353 1.7634 32013TIP3 H266939 3.428 3.278 3.962 -0.1918 -2.6146 -1.1944 32014TIP3 OH266940 0.332 3.940 1.369 0.0619 -0.1010 -0.2211 32014TIP3 H166941 0.341 4.025 1.326 -1.3299 0.4752 0.5474 32014TIP3 H266942 0.279 3.959 1.447 -0.5606 -1.7338 -0.2263 32015TIP3 OH266943 4.358 2.345 13.127 0.3414 0.5700 -0.5751 32015TIP3 H166944 4.304 2.396 13.067 -0.2833 1.8782 1.0486 32015TIP3 H266945 4.353 2.391 13.210 -0.2346 -2.1024 0.9957 32016TIP3 OH266946 2.007 3.268 13.078 -0.6889 0.1374 0.0792 32016TIP3 H166947 1.970 3.212 13.010 0.9157 -1.3165 0.3137 32016TIP3 H266948 2.071 3.322 13.033 -1.1793 0.7460 0.1001 32017TIP3 OH266949 9.773 5.973 14.449 0.0196 0.3889 -0.6068 32017TIP3 H166950 9.822 5.895 14.475 -1.2245 -0.7386 -1.4848 32017TIP3 H266951 9.742 6.011 14.531 -1.0821 -1.2431 -0.2102 32018TIP3 OH266952 0.893 4.707 1.312 0.2656 0.0218 -0.0801 32018TIP3 H166953 0.860 4.677 1.396 0.7376 2.0424 0.8771 32018TIP3 H266954 0.815 4.732 1.262 0.0367 -0.4892 0.0158 32019TIP3 OH266955 2.579 3.324 12.159 -0.5888 0.4344 -0.2367 32019TIP3 H166956 2.594 3.362 12.246 0.8041 0.1283 -0.3142 32019TIP3 H266957 2.568 3.400 12.101 -1.0483 0.6456 0.1167 32020TIP3 OH266958 3.633 5.821 1.324 -0.2320 0.3096 -0.6616 32020TIP3 H166959 3.649 5.805 1.417 0.1407 1.6422 -0.4745 32020TIP3 H266960 3.694 5.891 1.301 -0.4550 0.1219 -1.8608 32021TIP3 OH266961 0.175 4.900 5.392 -0.7573 0.1358 0.4750 32021TIP3 H166962 0.080 4.894 5.398 -0.9030 -0.0384 -1.3828 32021TIP3 H266963 0.192 4.925 5.302 0.9972 -0.7928 0.4883 32022TIP3 OH266964 5.311 9.305 5.502 -0.4445 0.3248 0.1678 32022TIP3 H166965 5.406 9.315 5.492 -0.2767 -0.0968 1.1500 32022TIP3 H266966 5.294 9.213 5.481 -0.6504 0.4242 -0.1017 32023TIP3 OH266967 4.690 2.544 14.443 0.2737 -0.1168 0.1753 32023TIP3 H166968 4.743 2.621 14.420 1.0397 -0.4399 0.8321 32023TIP3 H266969 4.673 2.554 14.536 1.2747 -1.2751 0.5022 32024TIP3 OH266970 0.333 4.388 0.398 -0.0158 -0.3228 0.3404 32024TIP3 H166971 0.428 4.391 0.407 -0.0136 0.2802 0.2085 32024TIP3 H266972 0.315 4.304 0.356 0.3773 -0.8535 1.2252 32025TIP3 OH266973 8.776 9.306 0.432 -0.1690 0.2725 0.0599 32025TIP3 H166974 8.745 9.326 0.344 0.1581 0.5916 0.0158 32025TIP3 H266975 8.803 9.390 0.468 -0.2589 0.1374 0.4517 32026TIP3 OH266976 11.793 4.313 10.992 0.4359 -0.4521 -0.2944 32026TIP3 H166977 11.792 4.219 11.010 -0.8420 -0.5312 -0.6708 32026TIP3 H266978 11.783 4.320 10.898 -1.6850 0.0589 -0.0804 32027TIP3 OH266979 6.996 10.416 14.468 0.1847 0.2947 0.5995 32027TIP3 H166980 7.001 10.500 14.422 -2.7198 0.2701 0.0859 32027TIP3 H266981 6.958 10.438 14.554 -0.1958 -0.4290 0.6222 32028TIP3 OH266982 1.202 4.314 10.159 -0.5452 -0.1022 -0.1385 32028TIP3 H166983 1.266 4.345 10.222 -2.3403 1.4518 1.0321 32028TIP3 H266984 1.136 4.269 10.212 -0.8399 -0.9800 -1.2080 32029TIP3 OH266985 9.985 4.531 4.391 -0.6644 0.2108 -0.1687 32029TIP3 H166986 9.984 4.503 4.482 -1.9436 -0.5155 -0.3819 32029TIP3 H266987 9.902 4.578 4.380 0.9171 3.2575 -0.1105 32030TIP3 OH266988 1.500 10.201 2.078 -0.1553 0.5326 0.2934 32030TIP3 H166989 1.497 10.289 2.041 0.0299 0.6122 0.4703 32030TIP3 H266990 1.574 10.202 2.138 -0.1270 0.2441 0.2666 32031TIP3 OH266991 9.020 0.237 11.467 -0.6514 0.4691 0.5365 32031TIP3 H166992 8.982 0.208 11.384 -2.9850 2.2737 0.9087 32031TIP3 H266993 9.113 0.249 11.447 -1.0416 0.2647 -1.6261 32032TIP3 OH266994 11.665 1.829 2.878 -0.6090 0.3398 -0.8129 32032TIP3 H166995 11.663 1.924 2.866 2.7996 0.8216 1.2063 32032TIP3 H266996 11.654 1.817 2.973 -0.8116 -1.2788 -1.0125 32033TIP3 OH266997 1.336 9.357 3.698 -0.1131 -0.2037 0.5790 32033TIP3 H166998 1.398 9.286 3.686 -1.0686 -1.5923 3.0478 32033TIP3 H266999 1.269 9.321 3.756 -0.8851 2.5948 1.5977 32034TIP3 OH267000 9.600 8.741 12.671 0.2061 0.2822 -0.0497 32034TIP3 H167001 9.640 8.657 12.691 0.2414 0.9048 2.9653 32034TIP3 H267002 9.672 8.793 12.635 0.5880 -0.4646 -0.3919 32035TIP3 OH267003 3.552 9.490 5.913 0.2413 0.6831 0.3905 32035TIP3 H167004 3.571 9.506 5.821 -2.3684 -0.0832 -0.3696 32035TIP3 H267005 3.634 9.454 5.948 1.2130 0.7271 -1.6713 32036TIP3 OH267006 6.487 4.335 14.466 0.0951 -0.2101 -0.3676 32036TIP3 H167007 6.552 4.362 14.531 0.8913 1.0222 -1.6183 32036TIP3 H267008 6.504 4.391 14.390 -1.1592 -1.2290 -1.4522 32037TIP3 OH267009 6.706 1.984 14.244 -0.6496 -0.0480 0.2714 32037TIP3 H167010 6.713 2.008 14.152 0.1651 -0.4273 0.2274 32037TIP3 H267011 6.648 1.908 14.245 -0.6344 -0.0630 0.0655 32038TIP3 OH267012 1.681 9.079 10.402 -0.1168 -0.3472 -0.2587 32038TIP3 H167013 1.640 9.041 10.480 0.4388 0.5229 0.4767 32038TIP3 H267014 1.740 9.011 10.371 -0.1568 -0.6084 0.2235 32039TIP3 OH267015 1.052 0.321 1.293 0.4644 0.5092 -0.2412 32039TIP3 H167016 1.015 0.356 1.213 -1.3638 2.6607 1.4226 32039TIP3 H267017 1.130 0.375 1.310 0.3872 0.5924 -0.1511 32040TIP3 OH267018 5.020 6.868 14.776 0.7483 -0.3057 0.4636 32040TIP3 H167019 4.933 6.849 14.742 1.0366 -1.1866 0.1897 32040TIP3 H267020 5.023 6.825 14.862 0.8188 -0.0577 0.5860 32041TIP3 OH267021 6.798 4.084 14.086 -0.2503 -0.3323 -0.3747 32041TIP3 H167022 6.835 4.156 14.138 1.1619 -2.1162 1.2303 32041TIP3 H267023 6.707 4.110 14.072 0.2456 1.8411 -0.0287 32042TIP3 OH267024 11.262 4.514 4.753 -0.1161 -0.2357 0.0749 32042TIP3 H167025 11.278 4.422 4.769 -0.3938 -0.6368 -1.7030 32042TIP3 H267026 11.312 4.533 4.673 -0.2604 1.0872 0.2767 32043TIP3 OH267027 6.769 3.255 4.889 -0.4652 -0.7728 0.4514 32043TIP3 H167028 6.698 3.256 4.826 -1.0758 -0.8835 1.1240 32043TIP3 H267029 6.750 3.181 4.946 -0.8301 0.2839 1.7582 32044TIP3 OH267030 9.505 10.358 11.064 -0.0869 0.1123 -0.3911 32044TIP3 H167031 9.426 10.367 11.118 -0.7929 0.7127 -1.4837 32044TIP3 H267032 9.572 10.328 11.125 -1.9957 -4.1497 -0.0453 32045TIP3 OH267033 9.976 11.077 13.234 -0.0673 -0.2985 -0.6973 32045TIP3 H167034 9.990 11.163 13.273 -0.6378 -0.4384 -0.1633 32045TIP3 H267035 9.955 11.096 13.143 -1.8785 0.2799 -0.2217 32046TIP3 OH267036 3.553 3.689 15.346 -0.6150 0.2729 0.3596 32046TIP3 H167037 3.471 3.643 15.362 -0.6653 -0.1606 -0.9693 32046TIP3 H267038 3.588 3.707 15.433 -1.6578 -0.3658 0.9363 32047TIP3 OH267039 2.473 1.657 4.629 0.1243 -0.2274 -0.3830 32047TIP3 H167040 2.481 1.714 4.552 0.1400 -0.4760 -0.5639 32047TIP3 H267041 2.497 1.570 4.598 -1.3081 -0.6235 -0.4607 32048TIP3 OH267042 1.202 1.373 12.932 0.0888 -0.0735 -0.7913 32048TIP3 H167043 1.265 1.329 12.989 -1.1864 0.0903 0.8372 32048TIP3 H267044 1.244 1.456 12.909 0.4044 0.1347 0.4490 32049TIP3 OH267045 1.703 9.277 12.605 0.5046 -0.0212 -0.5858 32049TIP3 H167046 1.634 9.213 12.620 -0.2699 0.5916 -1.4182 32049TIP3 H267047 1.685 9.346 12.669 -0.2178 0.5629 -1.3951 32050TIP3 OH267048 0.121 7.296 1.326 0.7562 -0.4496 0.4301 32050TIP3 H167049 0.054 7.264 1.386 0.9391 -0.6350 0.5342 32050TIP3 H267050 0.187 7.337 1.383 0.0374 1.0341 0.2500 32051TIP3 OH267051 1.167 9.482 4.639 0.2369 -0.3957 0.5356 32051TIP3 H167052 1.244 9.439 4.602 1.6705 -0.6203 3.4484 32051TIP3 H267053 1.198 9.568 4.666 -1.0015 0.1661 0.2481 32052TIP3 OH267054 5.821 1.774 15.348 0.4275 -0.0162 -0.3077 32052TIP3 H167055 5.824 1.741 15.258 -1.3518 0.5385 -0.6181 32052TIP3 H267056 5.826 1.869 15.339 1.7525 -0.0045 0.3134 32053TIP3 OH267057 2.284 10.039 2.332 0.3785 0.0255 0.1217 32053TIP3 H167058 2.286 10.062 2.425 -0.8396 1.8553 -0.2420 32053TIP3 H267059 2.348 9.969 2.323 0.0946 -0.6236 2.4420 32054TIP3 OH267060 7.753 8.225 5.282 0.8222 0.2571 -0.2427 32054TIP3 H167061 7.680 8.175 5.318 1.5721 -1.0935 -0.5509 32054TIP3 H267062 7.712 8.281 5.215 -0.1708 0.8234 0.8018 32055TIP3 OH267063 7.658 4.935 4.778 -0.0472 0.1079 -0.4597 32055TIP3 H167064 7.711 4.901 4.705 4.3193 -0.3968 2.5114 32055TIP3 H267065 7.653 4.861 4.839 -0.7439 1.3913 1.0938 32056TIP3 OH267066 9.792 9.515 3.213 0.4291 -0.2501 -0.4177 32056TIP3 H167067 9.857 9.530 3.144 1.0317 -0.2099 0.1451 32056TIP3 H267068 9.825 9.438 3.260 -1.0946 -1.6343 -1.4728 32057TIP3 OH267069 0.839 6.508 0.620 0.5839 -0.8879 0.1543 32057TIP3 H167070 0.918 6.456 0.637 2.9014 2.1966 -0.2922 32057TIP3 H267071 0.832 6.511 0.525 0.4206 -0.4575 0.1788 32058TIP3 OH267072 11.518 11.914 13.038 0.0516 0.2459 -0.2984 32058TIP3 H167073 11.462 11.985 13.006 3.0591 2.2876 -1.3564 32058TIP3 H267074 11.559 11.878 12.960 0.5372 -0.9629 0.4765 32059TIP3 OH267075 5.027 9.215 5.725 -0.0611 -0.1028 0.3162 32059TIP3 H167076 5.036 9.229 5.819 1.0335 0.7172 0.1123 32059TIP3 H267077 5.018 9.304 5.689 0.0046 -0.3776 -0.3873 32060TIP3 OH267078 11.190 8.843 14.350 0.3536 0.0070 -0.3814 32060TIP3 H167079 11.202 8.751 14.374 0.7420 0.4815 1.3846 32060TIP3 H267080 11.205 8.891 14.431 -0.4935 1.5983 -1.1203 32061TIP3 OH267081 2.208 11.515 10.588 0.2838 -0.9096 -0.0227 32061TIP3 H167082 2.259 11.554 10.659 -0.5387 -0.3618 0.2823 32061TIP3 H267083 2.151 11.586 10.557 0.0434 -1.3726 -0.6681 32062TIP3 OH267084 9.299 1.352 5.497 -0.2043 0.4454 -0.8472 32062TIP3 H167085 9.232 1.300 5.541 0.9249 0.1926 0.6347 32062TIP3 H267086 9.381 1.307 5.516 0.6664 2.0698 -0.5730 32063TIP3 OH267087 5.624 4.651 12.445 -0.0065 0.6449 -0.3657 32063TIP3 H167088 5.535 4.686 12.448 -0.9782 -1.5760 -0.9269 32063TIP3 H267089 5.654 4.670 12.356 0.6179 2.4671 0.1805 32064TIP3 OH267090 11.329 6.577 11.119 -0.4560 -0.3841 0.3728 32064TIP3 H167091 11.345 6.660 11.164 1.0805 0.4099 -1.5126 32064TIP3 H267092 11.264 6.598 11.052 -0.3679 -0.8072 0.1517 32065TIP3 OH267093 3.507 11.394 0.520 0.3870 -0.7182 -0.6726 32065TIP3 H167094 3.436 11.445 0.480 1.5540 0.0350 -1.8813 32065TIP3 H267095 3.530 11.443 0.599 -0.8501 -1.3348 0.1066 32066TIP3 OH267096 10.659 2.465 3.113 0.2701 0.4992 0.6501 32066TIP3 H167097 10.691 2.553 3.092 0.7734 0.4951 1.3715 32066TIP3 H267098 10.720 2.432 3.179 -0.0444 -0.3079 0.5477 32067TIP3 OH267099 2.764 1.388 9.640 0.2687 -0.1673 -0.2820 32067TIP3 H167100 2.750 1.469 9.688 2.0428 -0.1758 0.3063 32067TIP3 H267101 2.800 1.415 9.556 1.0986 -0.3273 0.0089 32068TIP3 OH267102 3.277 5.469 13.301 0.7115 -0.2438 -0.2309 32068TIP3 H167103 3.184 5.490 13.292 0.2897 -2.4715 -1.8399 32068TIP3 H267104 3.323 5.546 13.268 -0.5796 0.3035 -0.8100 32069TIP3 OH267105 11.063 5.613 12.433 -0.6449 -0.2202 0.2400 32069TIP3 H167106 11.078 5.581 12.344 0.0200 -0.7252 0.5190 32069TIP3 H267107 11.036 5.535 12.482 3.4614 -1.0760 1.5261 32070TIP3 OH267108 4.199 3.047 0.197 0.5462 -0.5107 0.0099 32070TIP3 H167109 4.227 2.956 0.210 -0.2102 -0.6059 1.1409 32070TIP3 H267110 4.108 3.048 0.226 0.0088 0.2527 -1.5823 32071TIP3 OH267111 11.009 3.683 2.952 0.3980 -0.2713 0.3572 32071TIP3 H167112 10.937 3.633 2.912 -0.9787 -0.2944 2.6696 32071TIP3 H267113 10.991 3.774 2.929 0.6767 -0.4452 -0.5826 32072TIP3 OH267114 10.188 8.855 12.485 -0.2382 -0.1249 -0.2255 32072TIP3 H167115 10.246 8.793 12.529 -0.3332 1.6928 2.7368 32072TIP3 H267116 10.245 8.927 12.459 -0.3040 -0.8769 -2.6576 32073TIP3 OH267117 7.667 12.042 11.729 0.1731 -0.1752 0.4306 32073TIP3 H167118 7.637 12.014 11.815 -0.8731 -3.0104 -0.7175 32073TIP3 H267119 7.760 12.021 11.728 -0.1421 -1.7179 0.3845 32074TIP3 OH267120 0.515 3.912 11.711 0.3965 -0.3818 -0.1681 32074TIP3 H167121 0.595 3.961 11.690 0.1701 -0.1332 -0.4590 32074TIP3 H267122 0.485 3.877 11.628 -0.0693 -0.0561 -0.1406 32075TIP3 OH267123 11.740 7.993 11.005 -0.2652 -0.2354 -0.0501 32075TIP3 H167124 11.677 7.983 11.076 -1.0492 -1.5281 -0.8716 32075TIP3 H267125 11.821 7.954 11.039 -1.1937 -2.7558 -0.5047 32076TIP3 OH267126 9.133 9.353 0.405 -0.0403 -0.1017 -0.2483 32076TIP3 H167127 9.129 9.449 0.403 0.3885 0.0252 2.0494 32076TIP3 H267128 9.194 9.330 0.336 -1.8741 1.0805 -2.4255 32077TIP3 OH267129 3.347 6.765 15.057 0.5496 0.3455 -0.7290 32077TIP3 H167130 3.401 6.707 15.111 0.4584 0.6977 -0.2455 32077TIP3 H267131 3.270 6.712 15.034 0.1357 0.4811 0.2858 32078TIP3 OH267132 2.049 9.403 3.848 0.2554 -0.9658 0.1357 32078TIP3 H167133 2.028 9.470 3.783 0.2316 -1.6307 -0.5553 32078TIP3 H267134 2.144 9.410 3.859 0.5841 -2.2335 -1.5570 32079TIP3 OH267135 5.236 10.118 1.984 -0.5265 -0.1588 0.0202 32079TIP3 H167136 5.197 10.031 1.996 0.4567 -0.6512 -0.2288 32079TIP3 H267137 5.318 10.101 1.938 -0.9849 1.0497 -1.3136 32080TIP3 OH267138 1.785 1.681 4.064 0.1244 -0.0309 0.1398 32080TIP3 H167139 1.830 1.622 4.124 -0.2756 -0.5831 -0.0886 32080TIP3 H267140 1.844 1.755 4.053 2.4008 -2.0090 -2.4332 32081TIP3 OH267141 11.148 5.809 3.118 -0.2490 0.3384 0.6052 32081TIP3 H167142 11.219 5.855 3.074 -0.6132 0.6208 0.3014 32081TIP3 H267143 11.158 5.832 3.210 -0.5409 1.1909 0.4346 32082TIP3 OH267144 0.318 0.089 4.822 0.4309 0.2577 -0.5451 32082TIP3 H167145 0.368 0.144 4.762 3.4486 0.1813 1.6613 32082TIP3 H267146 0.375 0.015 4.840 -1.1644 -0.6925 0.9280 32083TIP3 OH267147 10.097 7.318 10.096 0.1136 -0.1828 -0.1049 32083TIP3 H167148 10.048 7.272 10.027 0.5284 -0.3832 -0.2709 32083TIP3 H267149 10.061 7.406 10.097 1.8323 0.6125 -2.3497 32084TIP3 OH267150 2.871 0.969 14.181 -0.5918 -0.4676 0.0264 32084TIP3 H167151 2.801 0.908 14.205 -0.9789 0.0007 0.1030 32084TIP3 H267152 2.877 0.962 14.086 -2.8446 1.6831 -0.3826 32085TIP3 OH267153 11.482 11.312 14.381 -0.3173 -0.3560 0.5621 32085TIP3 H167154 11.402 11.361 14.367 -1.5962 -2.2871 0.6675 32085TIP3 H267155 11.469 11.231 14.331 1.5190 -0.7767 0.6950 32086TIP3 OH267156 10.931 8.295 11.138 -0.0545 -0.3504 -0.1580 32086TIP3 H167157 10.900 8.287 11.048 -1.2506 -0.7394 0.2680 32086TIP3 H267158 10.973 8.381 11.142 0.5158 -0.5740 -1.2253 32087TIP3 OH267159 6.324 11.931 4.503 -0.5546 0.2942 -0.1548 32087TIP3 H167160 6.248 11.898 4.455 0.4836 -2.1633 -0.2303 32087TIP3 H267161 6.286 11.977 4.578 -2.1330 0.1310 -0.8140 32088TIP3 OH267162 10.103 11.141 3.709 -0.3627 -0.1480 -0.1515 32088TIP3 H167163 10.085 11.188 3.627 -3.2478 2.4355 1.7502 32088TIP3 H267164 10.173 11.191 3.750 -0.6084 0.0404 0.0413 32089TIP3 OH267165 0.581 3.690 5.550 -0.0772 1.1165 -0.4198 32089TIP3 H167166 0.577 3.596 5.568 -1.0258 1.0189 -1.0665 32089TIP3 H267167 0.517 3.729 5.610 -0.4203 1.2346 -0.8603 32090TIP3 OH267168 11.021 8.966 4.565 0.0591 -0.3135 -0.0785 32090TIP3 H167169 11.047 9.010 4.484 -0.7590 1.1837 0.4408 32090TIP3 H267170 10.925 8.966 4.562 -0.0757 1.8363 1.9107 32091TIP3 OH267171 10.480 4.817 15.377 0.2073 0.6721 -0.0600 32091TIP3 H167172 10.414 4.875 15.339 -0.7337 -1.4340 -1.8060 32091TIP3 H267173 10.447 4.729 15.361 2.6864 -0.4205 0.4280 32092TIP3 OH267174 9.293 0.544 5.183 0.3838 0.2589 -0.0091 32092TIP3 H167175 9.253 0.604 5.120 -2.5430 -2.8442 -1.4540 32092TIP3 H267176 9.219 0.509 5.233 2.1774 -0.6294 2.2065 32093TIP3 OH267177 0.863 4.474 12.120 0.3066 0.0645 0.3857 32093TIP3 H167178 0.782 4.470 12.172 1.2176 -0.5752 1.8226 32093TIP3 H267179 0.929 4.433 12.176 1.9104 1.6659 -0.2427 32094TIP3 OH267180 10.059 3.703 0.940 0.5096 -0.0064 -0.2707 32094TIP3 H167181 10.070 3.686 1.033 0.4018 0.9950 -0.0706 32094TIP3 H267182 10.040 3.796 0.934 -0.9436 -0.3259 -1.1702 32095TIP3 OH267183 8.092 3.256 1.880 -0.0536 0.9477 0.3241 32095TIP3 H167184 8.113 3.276 1.789 2.3125 -3.8543 -0.4809 32095TIP3 H267185 8.006 3.213 1.875 0.9307 -1.0703 -0.0429 32096TIP3 OH267186 11.555 7.954 0.627 0.0064 0.2305 0.2591 32096TIP3 H167187 11.584 8.027 0.682 1.1983 -0.6059 0.7896 32096TIP3 H267188 11.501 7.901 0.686 -0.5861 0.5051 -0.0322 32097TIP3 OH267189 5.196 8.266 11.718 -0.2042 -0.2379 -0.1265 32097TIP3 H167190 5.231 8.187 11.678 1.1171 1.3100 -2.2845 32097TIP3 H267191 5.101 8.253 11.718 -0.0143 -1.8330 -0.3422 32098TIP3 OH267192 6.371 9.072 3.622 0.4357 -0.3837 -0.4009 32098TIP3 H167193 6.421 9.137 3.672 1.2853 0.1756 -1.9361 32098TIP3 H267194 6.291 9.118 3.598 -0.4953 -1.0064 1.3204 32099TIP3 OH267195 6.961 0.636 4.152 -0.4782 0.3814 -0.1571 32099TIP3 H167196 6.988 0.721 4.186 0.2030 -0.1268 0.5897 32099TIP3 H267197 7.039 0.601 4.110 -0.6685 -0.0126 -0.1912 32100TIP3 OH267198 10.204 11.719 10.357 -0.2910 0.1136 0.5448 32100TIP3 H167199 10.172 11.673 10.435 -1.7872 2.3571 1.3483 32100TIP3 H267200 10.194 11.655 10.286 0.9911 -1.9574 2.0899 32101TIP3 OH267201 4.272 2.091 12.068 0.3342 0.0586 -0.0849 32101TIP3 H167202 4.301 2.058 12.153 -2.0522 -0.2138 0.7184 32101TIP3 H267203 4.352 2.118 12.024 1.7398 -0.6367 1.8838 32102TIP3 OH267204 12.085 3.319 15.398 -0.1259 -0.1064 0.3194 32102TIP3 H167205 0.002 3.280 15.321 -1.7362 -2.8911 0.7352 32102TIP3 H267206 11.999 3.278 15.403 -0.5302 0.8514 2.9277 32103TIP3 OH267207 8.275 0.711 0.901 -0.5025 0.1203 -0.6025 32103TIP3 H167208 8.326 0.784 0.866 0.6795 -0.9978 -1.3193 32103TIP3 H267209 8.340 0.644 0.920 -1.3660 -0.1607 1.6394 32104TIP3 OH267210 8.360 3.217 3.959 -0.4099 -0.1078 -0.4086 32104TIP3 H167211 8.404 3.280 4.016 0.0332 -0.2248 -0.6175 32104TIP3 H267212 8.297 3.173 4.016 0.3333 -0.5327 0.0990 32105TIP3 OH267213 2.348 0.514 5.317 -0.0678 -0.7685 -0.0499 32105TIP3 H167214 2.365 0.528 5.224 -0.2652 0.1199 0.0391 32105TIP3 H267215 2.420 0.559 5.362 -0.9320 0.3594 0.2569 32106TIP3 OH267216 6.754 4.489 13.250 0.3227 0.1496 0.0506 32106TIP3 H167217 6.693 4.513 13.179 2.1095 -1.2210 -2.0823 32106TIP3 H267218 6.817 4.561 13.252 -0.1500 0.5527 0.8084 32107TIP3 OH267219 8.405 1.350 4.085 0.1795 0.2968 -0.3997 32107TIP3 H167220 8.493 1.359 4.049 0.3051 -0.3948 -0.2923 32107TIP3 H267221 8.414 1.368 4.178 0.6059 -1.6487 -0.0068 32108TIP3 OH267222 1.959 7.423 13.717 0.1823 0.0867 -0.0105 32108TIP3 H167223 2.005 7.506 13.706 1.3162 -0.3738 0.8910 32108TIP3 H267224 2.029 7.357 13.711 -0.8048 -0.8630 -1.4798 32109TIP3 OH267225 1.755 0.852 11.796 -0.4301 -0.2850 -0.3399 32109TIP3 H167226 1.732 0.883 11.709 0.0788 -1.3791 -0.8847 32109TIP3 H267227 1.804 0.925 11.835 2.4928 -0.9734 -2.3260 32110TIP3 OH267228 5.850 1.601 9.827 0.0066 0.1133 -0.4076 32110TIP3 H167229 5.930 1.587 9.776 0.0798 0.1895 -0.3141 32110TIP3 H267230 5.792 1.529 9.803 0.0917 0.0761 -0.4988 32111TIP3 OH267231 0.255 5.469 4.761 0.1253 0.1706 -0.1645 32111TIP3 H167232 0.200 5.479 4.684 -1.0223 -0.6173 0.5297 32111TIP3 H267233 0.204 5.506 4.833 1.0787 0.6718 0.2722 32112TIP3 OH267234 4.642 4.679 2.238 0.2668 -0.3787 0.5447 32112TIP3 H167235 4.660 4.720 2.322 -1.8022 -0.1649 0.9459 32112TIP3 H267236 4.572 4.616 2.256 -1.3353 0.7672 -1.2459 32113TIP3 OH267237 7.626 3.363 4.644 0.6507 1.2391 -0.3822 32113TIP3 H167238 7.703 3.329 4.598 -0.2913 -1.7718 0.0418 32113TIP3 H267239 7.649 3.358 4.737 -0.6438 -1.7223 -0.1027 32114TIP3 OH267240 4.703 6.298 15.045 0.3505 -0.1792 0.3525 32114TIP3 H167241 4.660 6.383 15.048 1.0973 0.2055 0.4127 32114TIP3 H267242 4.757 6.301 14.966 -0.1787 -0.8817 -0.0516 32115TIP3 OH267243 10.941 8.400 4.280 -0.1811 -0.5572 0.1978 32115TIP3 H167244 10.982 8.412 4.366 2.2126 -1.2324 -0.7546 32115TIP3 H267245 11.015 8.393 4.220 -1.7656 1.9666 -2.2798 32116TIP3 OH267246 1.495 7.568 11.283 -0.1313 0.1113 0.0419 32116TIP3 H167247 1.426 7.631 11.265 -1.7623 -1.9378 -1.2467 32116TIP3 H267248 1.458 7.509 11.348 -0.0776 -1.6292 -1.4150 32117TIP3 OH267249 4.958 5.388 0.962 -0.4036 0.1181 0.1371 32117TIP3 H167250 4.933 5.451 1.030 -1.0961 1.8946 -1.6509 32117TIP3 H267251 4.998 5.442 0.894 1.4943 -1.7778 -0.3198 32118TIP3 OH267252 0.364 9.108 13.497 0.8539 0.1546 -0.4185 32118TIP3 H167253 0.325 9.127 13.412 -0.9105 -0.7231 0.1468 32118TIP3 H267254 0.383 9.194 13.535 0.4546 0.5775 -1.1581 32119TIP3 OH267255 8.076 5.284 13.300 0.3766 -0.3177 -0.2503 32119TIP3 H167256 8.034 5.211 13.255 -0.9644 0.5916 -0.5209 32119TIP3 H267257 8.114 5.337 13.229 -0.9451 0.6248 -0.2996 32120TIP3 OH267258 2.866 10.611 10.694 0.3231 -0.1154 -0.0127 32120TIP3 H167259 2.897 10.633 10.781 -0.1654 0.1845 0.0948 32120TIP3 H267260 2.782 10.568 10.709 0.6917 -0.9383 -0.2921 32121TIP3 OH267261 2.333 8.165 15.394 0.1598 -0.2038 0.0354 32121TIP3 H167262 2.390 8.241 15.380 0.3148 -0.4970 -1.0293 32121TIP3 H267263 2.383 8.108 15.453 -0.0224 0.5676 0.9648 32122TIP3 OH267264 6.398 4.739 10.861 0.2791 0.0980 0.4883 32122TIP3 H167265 6.475 4.699 10.902 1.0209 0.9453 -0.0390 32122TIP3 H267266 6.347 4.664 10.829 1.3291 -0.4602 0.0718 32123TIP3 OH267267 5.915 2.824 10.313 0.5127 -0.4675 0.1162 32123TIP3 H167268 5.947 2.774 10.388 -1.5541 -1.6743 0.2773 32123TIP3 H267269 5.823 2.800 10.307 0.8560 -1.4039 -3.5900 32124TIP3 OH267270 1.236 4.731 4.753 0.1411 -0.3210 0.3485 32124TIP3 H167271 1.298 4.658 4.759 0.6067 -0.3483 -2.8304 32124TIP3 H267272 1.289 4.805 4.721 -0.6805 0.9151 1.7256 32125TIP3 OH267273 0.703 1.626 3.574 -0.4499 -0.1581 0.3968 32125TIP3 H167274 0.633 1.677 3.615 -0.8587 -0.3307 -0.0780 32125TIP3 H267275 0.744 1.579 3.647 0.3406 1.3080 0.9382 32126TIP3 OH267276 7.567 6.218 12.005 -0.4164 0.0141 0.2726 32126TIP3 H167277 7.547 6.141 12.058 -0.3157 -1.3470 -1.5507 32126TIP3 H267278 7.662 6.217 11.996 -0.4529 0.0744 -0.1309 32127TIP3 OH267279 9.087 11.921 12.321 -0.1821 0.0928 -0.4910 32127TIP3 H167280 9.140 12.000 12.331 -0.2902 0.2144 -0.8334 32127TIP3 H267281 9.006 11.940 12.368 -1.0108 0.9615 -2.1593 32128TIP3 OH267282 6.199 10.479 12.572 -0.4147 -0.4691 0.8944 32128TIP3 H167283 6.262 10.438 12.631 1.0176 1.6143 0.9274 32128TIP3 H267284 6.231 10.457 12.484 0.4963 0.7030 0.9097 32129TIP3 OH267285 4.479 4.059 12.655 -0.6409 0.1056 0.0458 32129TIP3 H167286 4.486 4.099 12.569 -1.2971 -1.1477 -0.6202 32129TIP3 H267287 4.504 3.967 12.641 -1.2167 -0.2244 1.0911 32130TIP3 OH267288 8.541 7.295 14.416 0.6226 -0.3948 -0.2364 32130TIP3 H167289 8.511 7.375 14.461 -0.0041 0.5757 -2.2215 32130TIP3 H267290 8.519 7.224 14.476 -0.6903 0.7720 0.7479 32131TIP3 OH267291 3.963 8.784 11.486 0.3551 -0.5958 0.2114 32131TIP3 H167292 3.995 8.872 11.463 -1.9469 0.4696 0.7383 32131TIP3 H267293 4.039 8.727 11.476 2.0794 1.5425 0.4103 32132TIP3 OH267294 10.119 6.781 0.050 0.1749 -0.4340 -0.2121 32132TIP3 H167295 10.087 6.870 0.056 1.2519 -0.1054 1.2407 32132TIP3 H267296 10.041 6.728 0.036 -0.3954 0.7810 -1.9782 32133TIP3 OH267297 8.463 11.803 12.816 0.1277 0.0801 -0.6335 32133TIP3 H167298 8.376 11.812 12.857 0.6510 1.4739 0.2430 32133TIP3 H267299 8.453 11.729 12.756 -1.7073 0.2986 -0.6642 32134TIP3 OH267300 1.189 7.710 13.106 0.0279 0.0312 -0.3290 32134TIP3 H167301 1.133 7.780 13.140 0.2987 -0.6394 1.6393 32134TIP3 H267302 1.129 7.652 13.060 -0.7804 -0.2159 0.9951 32135TIP3 OH267303 8.777 0.170 13.322 0.5271 -0.1240 0.5927 32135TIP3 H167304 8.734 0.256 13.322 1.5439 0.4606 2.5838 32135TIP3 H267305 8.866 0.189 13.353 1.2420 -1.7242 -0.3716 32136TIP3 OH267306 10.532 6.855 2.251 0.6977 -0.2390 -0.2177 32136TIP3 H167307 10.541 6.932 2.195 0.9109 0.7800 1.1457 32136TIP3 H267308 10.580 6.786 2.206 -2.4049 -0.6866 -3.2897 32137TIP3 OH267309 11.710 10.451 4.197 -0.1417 0.0815 0.5944 32137TIP3 H167310 11.636 10.463 4.256 -0.0254 -0.2065 0.8034 32137TIP3 H267311 11.778 10.510 4.232 0.2372 -0.7423 1.2902 32138TIP3 OH267312 6.521 0.581 0.785 0.1548 0.5011 -0.2156 32138TIP3 H167313 6.601 0.580 0.838 -0.8443 0.4546 1.3711 32138TIP3 H267314 6.523 0.499 0.736 1.4195 0.8373 -0.7632 32139TIP3 OH267315 9.545 9.147 3.887 0.3743 -0.2782 -0.0062 32139TIP3 H167316 9.522 9.121 3.976 -2.3339 1.8559 0.0726 32139TIP3 H267317 9.615 9.211 3.897 0.3095 -0.2932 0.5518 32140TIP3 OH267318 3.192 0.834 3.884 0.7923 -0.0459 -0.6278 32140TIP3 H167319 3.128 0.764 3.872 0.2088 0.5738 -1.1871 32140TIP3 H267320 3.160 0.884 3.959 0.1771 0.7303 -1.3915 32141TIP3 OH267321 1.077 3.051 10.785 0.2735 0.1895 -0.3213 32141TIP3 H167322 1.049 2.973 10.738 -0.2522 -0.5958 1.2055 32141TIP3 H267323 1.105 3.019 10.871 0.6295 1.6084 0.1287 32142TIP3 OH267324 0.114 1.251 11.215 0.1969 0.5042 -0.1471 32142TIP3 H167325 0.076 1.175 11.258 -1.4126 0.4636 -1.5363 32142TIP3 H267326 0.203 1.224 11.192 0.2591 -0.3001 0.9652 32143TIP3 OH267327 10.779 9.320 12.016 0.0749 0.0717 -0.6776 32143TIP3 H167328 10.861 9.331 11.968 0.7366 0.5498 0.5006 32143TIP3 H267329 10.730 9.401 12.000 0.6772 0.6146 0.1211 32144TIP3 OH267330 9.147 4.341 2.819 0.9886 -0.4787 -0.1459 32144TIP3 H167331 9.213 4.336 2.749 0.7371 -1.2429 -0.3412 32144TIP3 H267332 9.149 4.254 2.859 1.0787 -0.0729 0.7602 32145TIP3 OH267333 10.560 2.814 10.553 -0.5944 0.0953 -0.1084 32145TIP3 H167334 10.609 2.871 10.493 0.5712 -0.4382 0.3006 32145TIP3 H267335 10.547 2.733 10.504 0.0304 -0.2053 0.2109 32146TIP3 OH267336 10.526 0.786 1.103 -0.1367 0.7761 -1.1403 32146TIP3 H167337 10.561 0.700 1.124 -0.4738 0.2127 -2.7490 32146TIP3 H267338 10.603 0.843 1.101 0.0739 0.5568 0.0328 32147TIP3 OH267339 2.780 0.067 13.243 0.0062 0.2266 -0.2758 32147TIP3 H167340 2.837 0.076 13.167 -0.8403 1.9801 -0.7330 32147TIP3 H267341 2.691 0.074 13.208 -0.4767 -1.0861 0.6111 32148TIP3 OH267342 12.120 1.928 3.827 -0.4209 -0.3604 -0.1674 32148TIP3 H167343 0.019 1.875 3.904 -0.5035 -1.2135 -0.7245 32148TIP3 H267344 0.081 1.962 3.796 0.3616 -3.9128 -2.5231 32149TIP3 OH267345 11.425 0.205 10.204 0.4037 -0.0624 -0.0866 32149TIP3 H167346 11.439 0.286 10.155 1.8388 -0.3765 -0.2307 32149TIP3 H267347 11.486 0.211 10.278 -2.2446 0.7791 2.2285 32150TIP3 OH267348 2.170 2.410 11.759 0.2882 -0.3514 0.1108 32150TIP3 H167349 2.097 2.437 11.705 0.1520 0.2993 0.6111 32150TIP3 H267350 2.142 2.327 11.798 -0.2341 -0.0474 0.3913 32151TIP3 OH267351 8.890 10.436 2.537 0.0525 0.1498 0.3239 32151TIP3 H167352 8.902 10.386 2.456 -0.1459 -0.5466 0.7261 32151TIP3 H267353 8.889 10.371 2.606 1.5806 0.8430 1.0427 32152TIP3 OH267354 2.017 3.198 14.724 -0.5661 -0.0384 0.6139 32152TIP3 H167355 1.994 3.174 14.814 -1.0308 -0.3694 0.4081 32152TIP3 H267356 1.945 3.253 14.694 -0.5458 -0.1530 0.3497 32153TIP3 OH267357 0.491 6.330 11.965 -0.0241 -0.1575 0.5151 32153TIP3 H167358 0.440 6.381 11.902 0.3089 -0.7131 -0.2193 32153TIP3 H267359 0.450 6.243 11.965 1.4927 -0.9307 -0.8538 32154TIP3 OH267360 2.606 3.378 10.284 -0.4628 0.1249 0.0907 32154TIP3 H167361 2.626 3.369 10.191 3.0543 1.1355 0.5951 32154TIP3 H267362 2.574 3.467 10.293 -0.8150 0.0238 -0.1168 32155TIP3 OH267363 5.889 0.860 14.483 0.5307 -0.2090 -0.0759 32155TIP3 H167364 5.929 0.865 14.396 1.2790 0.3912 0.2859 32155TIP3 H267365 5.915 0.773 14.516 0.9717 -0.0962 -0.1164 32156TIP3 OH267366 8.447 8.419 13.470 -0.4859 -0.2578 0.0688 32156TIP3 H167367 8.498 8.431 13.390 0.0299 0.8608 0.5450 32156TIP3 H267368 8.470 8.493 13.525 -2.4164 0.1508 0.4275 32157TIP3 OH267369 0.827 6.850 4.045 -0.2850 -0.1835 0.0630 32157TIP3 H167370 0.830 6.805 4.129 -1.2941 -0.6056 -0.1190 32157TIP3 H267371 0.916 6.882 4.032 0.0769 -0.8277 0.8982 32158TIP3 OH267372 2.686 0.256 3.248 -0.0518 0.0078 0.0876 32158TIP3 H167373 2.745 0.216 3.313 0.9773 2.5634 0.8295 32158TIP3 H267374 2.682 0.191 3.178 -0.6296 -2.5581 2.3101 32159TIP3 OH267375 8.264 3.610 0.927 0.4806 -0.3274 0.0574 32159TIP3 H167376 8.204 3.649 0.863 1.9706 1.1102 -0.5637 32159TIP3 H267377 8.208 3.571 0.993 -1.1220 0.8331 -0.5669 32160TIP3 OH267378 1.443 11.213 3.315 -0.2855 -0.0340 -0.3351 32160TIP3 H167379 1.493 11.294 3.312 1.8770 -1.3155 -1.4933 32160TIP3 H267380 1.362 11.237 3.360 0.6368 2.5335 0.1608 32161TIP3 OH267381 4.481 3.400 13.103 -0.1572 0.7483 -0.1250 32161TIP3 H167382 4.526 3.482 13.086 -0.7461 1.1657 0.2920 32161TIP3 H267383 4.436 3.414 13.186 -0.2277 -0.0110 -0.0290 32162TIP3 OH267384 1.793 9.232 11.367 0.0648 0.3854 0.7848 32162TIP3 H167385 1.863 9.249 11.430 -0.2334 0.9400 0.9771 32162TIP3 H267386 1.837 9.228 11.282 0.2416 1.4400 0.8199 32163TIP3 OH267387 9.506 5.287 3.352 -0.0407 -0.5410 0.3023 32163TIP3 H167388 9.515 5.201 3.394 -0.9197 -0.8000 -0.0112 32163TIP3 H267389 9.536 5.273 3.262 -0.6823 -0.6622 0.1010 32164TIP3 OH267390 6.639 2.671 3.432 0.8795 0.2826 -0.1907 32164TIP3 H167391 6.623 2.592 3.381 0.0150 1.0284 -1.1149 32164TIP3 H267392 6.632 2.742 3.369 -2.0149 1.3893 1.1834 32165TIP3 OH267393 2.388 1.431 12.602 0.2538 0.4497 0.2309 32165TIP3 H167394 2.336 1.366 12.648 0.3258 1.4062 1.7477 32165TIP3 H267395 2.418 1.387 12.523 0.6042 -1.4648 1.3708 32166TIP3 OH267396 9.069 1.107 3.569 0.3380 -0.0821 -0.2448 32166TIP3 H167397 9.135 1.049 3.530 0.6863 0.2277 -0.1265 32166TIP3 H267398 9.117 1.189 3.586 -0.0599 0.1177 -0.0849 32167TIP3 OH267399 8.292 5.395 1.577 -0.4125 0.0103 0.4608 32167TIP3 H167400 8.324 5.394 1.667 0.2718 0.3832 0.2342 32167TIP3 H267401 8.248 5.311 1.566 -0.7831 0.0954 1.2408 32168TIP3 OH267402 4.702 11.153 4.160 0.1915 0.2156 0.2169 32168TIP3 H167403 4.698 11.144 4.255 -0.9705 1.4226 0.3226 32168TIP3 H267404 4.794 11.137 4.138 0.2992 -0.9896 1.4183 32169TIP3 OH267405 10.111 3.694 14.557 -0.3103 -0.2161 -0.5372 32169TIP3 H167406 10.048 3.641 14.606 -1.0580 1.7125 0.7078 32169TIP3 H267407 10.065 3.716 14.476 -1.1593 0.8732 0.2038 32170TIP3 OH267408 1.104 10.997 10.802 -0.4742 -0.1362 0.3892 32170TIP3 H167409 1.070 11.010 10.713 -0.0672 -0.5551 0.1728 32170TIP3 H267410 1.041 11.043 10.858 0.4071 2.0246 -0.2822 32171TIP3 OH267411 6.601 10.411 9.632 -0.0153 0.1592 0.3658 32171TIP3 H167412 6.542 10.403 9.707 0.3067 -0.9894 0.5170 32171TIP3 H267413 6.543 10.420 9.556 -0.5083 -2.3175 0.3421 32172TIP3 OH267414 6.174 11.486 11.264 -0.7298 0.0653 0.5859 32172TIP3 H167415 6.232 11.561 11.252 -0.9872 0.1964 0.1253 32172TIP3 H267416 6.095 11.523 11.304 -1.5279 0.3524 -1.1388 32173TIP3 OH267417 3.600 10.129 3.077 -0.0682 -0.0832 -0.4831 32173TIP3 H167418 3.654 10.200 3.112 -0.5841 -0.3414 0.8784 32173TIP3 H267419 3.644 10.049 3.105 -0.5712 -0.2949 -0.2886 32174TIP3 OH267420 6.261 7.272 5.325 -0.3015 0.0272 0.3700 32174TIP3 H167421 6.180 7.251 5.372 0.0580 -0.5290 0.7575 32174TIP3 H267422 6.240 7.351 5.275 -1.4204 -0.7129 -0.3857 32175TIP3 OH267423 8.325 8.516 4.361 -1.0081 -0.1918 0.4552 32175TIP3 H167424 8.266 8.451 4.325 -1.2645 0.0466 0.4428 32175TIP3 H267425 8.272 8.595 4.371 -0.4320 0.3374 -0.5492 32176TIP3 OH267426 2.144 1.608 3.604 0.1467 -0.2661 -0.0620 32176TIP3 H167427 2.205 1.668 3.563 -0.0406 -0.4421 -0.6059 32176TIP3 H267428 2.174 1.521 3.576 -0.3939 -0.3479 -0.3964 32177TIP3 OH267429 7.609 8.753 9.025 0.3514 -0.5665 -0.0268 32177TIP3 H167430 7.517 8.743 9.004 0.3647 -3.6951 0.9302 32177TIP3 H267431 7.611 8.822 9.092 -1.3709 -0.9964 0.5034 32178TIP3 OH267432 5.690 3.524 5.842 -0.0571 -0.2361 0.6976 32178TIP3 H167433 5.767 3.471 5.817 0.1673 0.5524 -0.3631 32178TIP3 H267434 5.619 3.460 5.851 -0.1580 -0.6342 -2.0502 32179TIP3 OH267435 6.236 6.594 9.849 0.3117 0.1032 0.1637 32179TIP3 H167436 6.144 6.608 9.872 -0.1552 1.1308 -2.0860 32179TIP3 H267437 6.251 6.501 9.866 -1.5063 -0.3547 -0.5186 32180TIP3 OH267438 11.390 5.757 11.506 0.0164 0.1545 0.7161 32180TIP3 H167439 11.387 5.662 11.500 1.1310 0.1501 -0.1136 32180TIP3 H267440 11.483 5.778 11.502 -0.0853 1.1992 2.5129 32181TIP3 OH267441 9.244 2.758 15.023 0.0550 -0.2528 0.3337 32181TIP3 H167442 9.278 2.691 14.964 0.5180 1.0177 -0.8958 32181TIP3 H267443 9.159 2.724 15.051 -0.4713 -0.6238 -1.5765 32182TIP3 OH267444 4.197 10.301 0.771 -0.1470 -0.3420 0.0033 32182TIP3 H167445 4.292 10.294 0.766 0.0006 -0.2324 1.8005 32182TIP3 H267446 4.170 10.225 0.822 -0.6874 1.0812 1.9613 32183TIP3 OH267447 7.485 5.130 3.005 -0.2007 -0.2701 0.1264 32183TIP3 H167448 7.463 5.096 3.091 -1.0349 -1.6000 -0.5728 32183TIP3 H267449 7.456 5.221 3.006 0.3128 -0.1117 1.4233 32184TIP3 OH267450 8.963 1.526 4.031 -0.3272 -0.6078 -0.0378 32184TIP3 H167451 9.040 1.482 3.997 0.0462 0.1870 -0.2433 32184TIP3 H267452 8.947 1.598 3.970 0.5713 1.0721 1.6038 32185TIP3 OH267453 2.692 3.170 14.205 0.3876 0.2126 -0.1336 32185TIP3 H167454 2.617 3.213 14.165 0.3589 -0.2545 -0.6003 32185TIP3 H267455 2.767 3.223 14.180 0.5232 -0.7201 -1.8474 32186TIP3 OH267456 8.793 8.562 5.065 0.5446 -0.2372 0.2661 32186TIP3 H167457 8.756 8.645 5.033 -0.5981 -0.7423 0.2193 32186TIP3 H267458 8.780 8.501 4.993 0.9932 -0.5685 0.4609 32187TIP3 OH267459 4.402 5.009 0.907 -0.3786 0.9739 0.4530 32187TIP3 H167460 4.452 4.983 0.984 3.5022 3.9724 -0.6874 32187TIP3 H267461 4.428 4.946 0.840 0.0704 1.1382 0.4657 32188TIP3 OH267462 11.449 0.242 13.147 0.6541 -0.3120 -0.0458 32188TIP3 H167463 11.441 0.166 13.088 -1.1832 2.0824 -3.2653 32188TIP3 H267464 11.361 0.255 13.181 -0.1907 2.5161 -2.7965 32189TIP3 OH267465 2.655 6.685 10.307 -1.2240 -0.5799 0.0513 32189TIP3 H167466 2.644 6.779 10.294 2.3076 -0.0096 0.2234 32189TIP3 H267467 2.610 6.667 10.390 -0.6184 1.2920 0.8369 32190TIP3 OH267468 5.063 8.556 13.548 -0.0080 -0.4482 0.4912 32190TIP3 H167469 5.031 8.570 13.637 1.5855 -0.9757 1.1770 32190TIP3 H267470 5.130 8.623 13.535 -0.3415 -0.2651 -0.3873 32191TIP3 OH267471 0.973 8.186 2.761 0.0247 0.0880 -0.5417 32191TIP3 H167472 0.990 8.280 2.750 0.8340 -0.0578 -0.5852 32191TIP3 H267473 1.000 8.168 2.851 1.6396 -0.4655 -1.1052 32192TIP3 OH267474 3.241 4.542 5.307 -0.2862 -0.0603 0.1262 32192TIP3 H167475 3.269 4.583 5.225 0.5085 -1.1659 -0.1818 32192TIP3 H267476 3.145 4.540 5.302 -0.2410 -0.2091 -0.8371 32193TIP3 OH267477 1.600 2.598 12.077 0.5098 0.7393 -0.0084 32193TIP3 H167478 1.530 2.637 12.024 0.4812 1.3267 0.4436 32193TIP3 H267479 1.644 2.537 12.018 -0.8577 -0.2189 -0.0803 32194TIP3 OH267480 2.738 8.327 3.842 -0.4394 0.1278 0.0121 32194TIP3 H167481 2.757 8.389 3.771 0.8546 0.0121 0.2425 32194TIP3 H267482 2.665 8.367 3.889 -1.4078 0.1467 -1.4414 32195TIP3 OH267483 11.675 3.457 1.358 0.5018 -0.6155 0.1874 32195TIP3 H167484 11.734 3.494 1.292 0.3967 -1.4167 -0.3631 32195TIP3 H267485 11.587 3.478 1.327 0.4548 -0.8978 0.1305 32196TIP3 OH267486 2.142 3.359 4.567 0.2683 0.7659 -0.0739 32196TIP3 H167487 2.088 3.387 4.641 -1.1263 -1.4289 -0.1924 32196TIP3 H267488 2.227 3.338 4.606 -0.3502 -0.0388 0.8897 32197TIP3 OH267489 8.428 2.904 11.918 -0.0330 -0.2631 0.0752 32197TIP3 H167490 8.367 2.971 11.946 -0.0220 -0.1957 -0.0608 32197TIP3 H267491 8.504 2.952 11.884 -0.3429 -0.3322 -0.7335 32198TIP3 OH267492 0.726 0.791 11.235 -0.1306 -0.3229 -0.6205 32198TIP3 H167493 0.743 0.805 11.142 -3.7509 -1.8857 -1.7235 32198TIP3 H267494 0.687 0.874 11.264 1.2779 0.2724 -0.3602 32199TIP3 OH267495 6.954 9.980 3.781 0.1335 -0.2215 -0.3940 32199TIP3 H167496 6.937 10.048 3.846 0.1629 -1.2839 0.7549 32199TIP3 H267497 6.925 10.019 3.698 0.6727 1.3882 0.1338 32200TIP3 OH267498 2.267 3.136 4.155 -0.2843 0.6605 -0.5638 32200TIP3 H167499 2.197 3.093 4.106 -1.6179 -0.6975 2.2874 32200TIP3 H267500 2.347 3.090 4.128 -0.6168 1.3308 -2.8686 32201TIP3 OH267501 1.220 4.382 13.318 -0.1019 0.1251 -0.7570 32201TIP3 H167502 1.133 4.413 13.295 0.0349 0.0379 -1.4063 32201TIP3 H267503 1.243 4.320 13.249 -0.2942 -1.3221 0.4290 32202TIP3 OH267504 4.772 6.565 4.817 0.1314 0.0520 0.1514 32202TIP3 H167505 4.766 6.660 4.828 -0.8896 0.2578 -1.7981 32202TIP3 H267506 4.865 6.549 4.799 0.5181 0.5119 1.5828 32203TIP3 OH267507 7.417 5.714 13.949 -0.0605 0.0555 0.0528 32203TIP3 H167508 7.359 5.750 14.016 0.6561 0.0700 0.6843 32203TIP3 H267509 7.505 5.744 13.975 0.3340 -0.6829 -0.3869 32204TIP3 OH267510 8.666 8.386 4.829 -0.7233 0.1257 -0.3405 32204TIP3 H167511 8.648 8.292 4.832 -0.6348 0.1206 0.1273 32204TIP3 H267512 8.613 8.418 4.756 -1.0748 -0.2218 -0.2431 32205TIP3 OH267513 6.115 8.013 11.108 -0.2277 -0.5957 0.1237 32205TIP3 H167514 6.100 8.024 11.014 0.7616 2.2339 0.2031 32205TIP3 H267515 6.043 8.061 11.149 2.1832 2.9701 0.6221 32206TIP3 OH267516 11.536 8.130 1.770 0.3430 -0.1928 -0.7466 32206TIP3 H167517 11.532 8.129 1.675 0.2123 -0.3939 -0.7387 32206TIP3 H267518 11.445 8.127 1.798 0.3122 1.2150 -0.6244 32207TIP3 OH267519 7.660 3.115 3.342 -0.5026 -0.3708 0.4733 32207TIP3 H167520 7.621 3.091 3.258 -0.4796 0.3979 0.2387 32207TIP3 H267521 7.692 3.032 3.377 -2.0991 -1.0011 0.5564 32208TIP3 OH267522 7.624 11.179 3.808 0.2274 0.5445 0.5136 32208TIP3 H167523 7.625 11.213 3.898 1.2277 -0.4545 0.9051 32208TIP3 H267524 7.595 11.253 3.755 -2.4778 0.5783 1.8640 32209TIP3 OH267525 10.256 5.959 12.977 0.1490 -0.0737 0.1819 32209TIP3 H167526 10.290 5.997 13.058 0.3946 1.1104 -0.4516 32209TIP3 H267527 10.333 5.945 12.923 -0.1459 0.5931 -0.4289 32210TIP3 OH267528 1.134 10.602 14.984 0.2528 0.0103 0.1351 32210TIP3 H167529 1.146 10.695 14.963 -1.1634 0.0752 -0.5441 32210TIP3 H267530 1.197 10.556 14.929 -1.7134 0.3532 -2.6485 32211TIP3 OH267531 6.939 11.886 11.015 0.0138 0.6815 -0.4155 32211TIP3 H167532 6.934 11.901 11.109 -0.6649 0.7592 -0.4590 32211TIP3 H267533 6.909 11.796 11.004 -1.4429 1.1882 -0.7058 32212TIP3 OH267534 7.676 0.530 14.862 -0.0825 0.4268 0.7419 32212TIP3 H167535 7.731 0.452 14.851 -0.8780 -0.1431 0.6953 32212TIP3 H267536 7.587 0.495 14.873 -0.4193 1.3221 0.9383 32213TIP3 OH267537 2.124 11.609 14.514 0.1288 -0.3027 -0.3931 32213TIP3 H167538 2.089 11.602 14.602 2.8910 0.1153 0.8412 32213TIP3 H267539 2.049 11.591 14.457 -1.7891 -0.4142 1.9891 32214TIP3 OH267540 6.277 1.167 11.588 -0.6991 -0.3741 -0.1261 32214TIP3 H167541 6.278 1.234 11.657 -3.5572 -0.5215 0.2113 32214TIP3 H267542 6.309 1.212 11.510 0.8299 0.3288 0.8567 32215TIP3 OH267543 7.110 10.902 0.927 0.4772 -0.2832 0.0062 32215TIP3 H167544 7.149 10.982 0.964 1.1087 0.2183 -1.6585 32215TIP3 H267545 7.186 10.848 0.904 0.1611 -0.1661 -1.3967 32216TIP3 OH267546 6.340 2.311 1.242 -0.2532 -0.3439 -0.0331 32216TIP3 H167547 6.265 2.362 1.211 0.3877 0.0051 -1.0639 32216TIP3 H267548 6.339 2.324 1.337 -1.7013 -0.6528 0.0190 32217TIP3 OH267549 2.253 0.163 4.826 -0.9734 0.2166 0.4561 32217TIP3 H167550 2.158 0.169 4.834 -0.9270 -0.2317 1.5014 32217TIP3 H267551 2.268 0.080 4.782 -1.1114 1.1620 -1.4826 32218TIP3 OH267552 3.068 6.899 1.560 -0.2113 -0.7358 -0.3108 32218TIP3 H167553 3.105 6.820 1.599 1.3052 0.5687 1.0189 32218TIP3 H267554 3.062 6.961 1.633 -0.3991 0.7091 -1.5123 32219TIP3 OH267555 5.315 10.674 9.722 0.2501 0.6031 -0.2898 32219TIP3 H167556 5.410 10.669 9.706 0.1147 -2.6236 -0.8277 32219TIP3 H267557 5.277 10.687 9.635 0.1302 -1.4443 -0.5880 32220TIP3 OH267558 2.354 6.674 1.212 -0.3995 -0.1263 0.0942 32220TIP3 H167559 2.340 6.594 1.161 -3.3338 -1.5190 2.7581 32220TIP3 H267560 2.302 6.740 1.167 -1.9888 -1.0274 0.5394 32221TIP3 OH267561 9.774 6.080 0.263 0.0824 -0.6091 0.1851 32221TIP3 H167562 9.737 6.024 0.195 -0.8698 1.1557 -0.8434 32221TIP3 H267563 9.709 6.150 0.274 2.4765 1.9650 -0.7743 32222TIP3 OH267564 3.807 8.378 5.997 -0.3383 0.0661 0.0818 32222TIP3 H167565 3.774 8.463 5.968 -1.7959 -0.1677 0.9487 32222TIP3 H267566 3.860 8.398 6.074 1.2565 0.3973 -1.0545 32223TIP3 OH267567 6.271 11.962 14.933 -0.1218 0.1416 -0.2966 32223TIP3 H167568 6.367 11.959 14.938 -0.1523 -1.5507 -0.1815 32223TIP3 H267569 6.249 12.053 14.954 1.4163 0.3812 0.4279 32224TIP3 OH267570 0.461 11.016 2.651 0.4254 -0.4143 -0.2250 32224TIP3 H167571 0.542 11.067 2.639 1.2369 -1.2618 1.3823 32224TIP3 H267572 0.469 10.944 2.589 1.1933 -0.8250 0.3425 32225TIP3 OH267573 7.505 10.887 14.000 0.2141 0.1966 0.0112 32225TIP3 H167574 7.424 10.836 14.000 -0.5667 1.2636 2.7042 32225TIP3 H267575 7.519 10.909 13.908 -1.2657 -1.9136 -0.8088 32226TIP3 OH267576 6.044 0.601 10.066 0.1343 -0.1230 0.1909 32226TIP3 H167577 6.018 0.513 10.092 0.9547 -0.5729 -0.4868 32226TIP3 H267578 5.961 0.648 10.057 -0.2982 -0.7455 0.8037 32227TIP3 OH267579 8.797 10.844 11.445 0.1964 0.5301 -0.0754 32227TIP3 H167580 8.785 10.893 11.526 0.4601 -0.2209 0.4289 32227TIP3 H267581 8.867 10.890 11.398 -0.0574 1.0475 0.0508 32228TIP3 OH267582 0.928 1.733 13.489 -0.5742 0.3420 -0.2011 32228TIP3 H167583 0.900 1.652 13.533 0.4884 -0.4806 -0.9847 32228TIP3 H267584 0.874 1.737 13.410 -0.1307 0.0059 -0.5260 32229TIP3 OH267585 3.656 0.030 13.705 -0.3395 0.2419 -0.0745 32229TIP3 H167586 3.660 12.061 13.683 -2.2661 -0.0141 0.4520 32229TIP3 H267587 3.649 0.032 13.801 0.4398 0.9821 -0.0204 32230TIP3 OH267588 9.686 2.615 4.308 0.7078 -1.0426 -0.0956 32230TIP3 H167589 9.597 2.623 4.344 0.6086 -0.3423 -0.4783 32230TIP3 H267590 9.744 2.624 4.383 0.4915 0.0291 -0.0406 32231TIP3 OH267591 3.175 1.847 10.841 -0.6276 0.3335 0.3664 32231TIP3 H167592 3.161 1.887 10.755 -2.0064 0.7270 0.7556 32231TIP3 H267593 3.235 1.907 10.886 0.7452 -0.2767 -0.5623 32232TIP3 OH267594 10.356 4.510 14.535 0.5101 0.2656 -0.0753 32232TIP3 H167595 10.303 4.449 14.586 0.2752 0.8585 0.3893 32232TIP3 H267596 10.302 4.588 14.525 0.5080 0.1209 -1.3318 32233TIP3 OH267597 11.175 0.436 13.022 -0.3381 0.9523 -0.2445 32233TIP3 H167598 11.247 0.486 12.983 -0.3887 1.9063 0.8339 32233TIP3 H267599 11.102 0.497 13.028 -1.9642 -0.5103 -3.1015 32234TIP3 OH267600 7.187 11.016 12.322 0.4547 -0.5090 0.1379 32234TIP3 H167601 7.102 10.984 12.291 1.8375 -0.2758 -4.6260 32234TIP3 H267602 7.244 10.939 12.319 1.0402 -0.1069 0.6596 32235TIP3 OH267603 11.191 8.903 13.471 0.4856 -0.8426 0.6659 32235TIP3 H167604 11.163 8.977 13.416 1.2730 -0.3536 0.9217 32235TIP3 H267605 11.286 8.899 13.460 0.6466 -0.7991 1.9238 32236TIP3 OH267606 2.844 0.314 12.482 0.1292 -0.3789 -0.2347 32236TIP3 H167607 2.777 0.261 12.437 -0.6463 -0.1059 0.5693 32236TIP3 H267608 2.799 0.348 12.559 1.4414 -0.8600 0.7782 32237TIP3 OH267609 4.649 4.175 10.420 -0.5105 -0.1760 0.1826 32237TIP3 H167610 4.712 4.174 10.348 1.5232 -0.2727 1.8976 32237TIP3 H267611 4.622 4.084 10.431 1.6111 -0.6963 1.5361 32238TIP3 OH267612 11.675 4.195 0.757 0.3134 -0.4771 0.6274 32238TIP3 H167613 11.628 4.209 0.839 -1.1589 1.5058 -0.4721 32238TIP3 H267614 11.607 4.188 0.690 1.4821 -1.6544 -0.5132 32239TIP3 OH267615 0.056 2.794 2.321 -0.2414 0.0607 0.3255 32239TIP3 H167616 12.121 2.836 2.384 0.0017 0.7683 0.0839 32239TIP3 H267617 0.058 2.702 2.348 0.5939 0.5237 1.9214 32240TIP3 OH267618 7.135 9.979 14.191 -0.5495 -0.1061 0.0551 32240TIP3 H167619 7.104 10.003 14.278 0.7685 0.6627 0.3408 32240TIP3 H267620 7.200 9.910 14.208 -0.9037 -0.5519 -0.3921 32241TIP3 OH267621 11.517 5.830 9.987 0.7100 -0.1478 -0.2949 32241TIP3 H167622 11.574 5.907 9.979 0.1823 0.3872 0.8935 32241TIP3 H267623 11.480 5.819 9.899 1.5062 0.3785 -0.7147 32242TIP3 OH267624 4.348 3.122 12.681 -0.1330 -0.0416 -0.6412 32242TIP3 H167625 4.271 3.074 12.649 -1.1115 0.9923 0.0747 32242TIP3 H267626 4.314 3.177 12.751 1.8320 -1.9849 2.0648 32243TIP3 OH267627 5.526 3.561 10.321 -0.3414 -0.3523 -0.7571 32243TIP3 H167628 5.464 3.507 10.371 -0.9960 1.1074 0.0595 32243TIP3 H267629 5.609 3.552 10.368 -1.4770 3.0991 2.4539 32244TIP3 OH267630 3.981 3.954 2.625 0.0432 -0.4521 0.2876 32244TIP3 H167631 4.034 3.915 2.695 0.2281 -0.7499 -0.0140 32244TIP3 H267632 3.938 3.880 2.583 -0.5381 -0.2178 0.4650 32245TIP3 OH267633 9.105 3.573 11.571 -0.0799 -0.0218 -0.1673 32245TIP3 H167634 9.087 3.558 11.664 0.0224 -3.0723 -0.5470 32245TIP3 H267635 9.199 3.594 11.568 0.4433 -2.0837 0.2953 32246TIP3 OH267636 11.095 5.882 12.538 0.1532 0.4716 -0.2075 32246TIP3 H167637 11.073 5.794 12.507 1.0163 0.6962 -1.5446 32246TIP3 H267638 11.012 5.918 12.569 -0.1923 -0.8452 0.4771 32247TIP3 OH267639 3.284 1.643 5.070 0.0479 -0.2201 -0.3040 32247TIP3 H167640 3.195 1.627 5.101 0.0915 -1.1105 -0.6096 32247TIP3 H267641 3.327 1.557 5.074 0.9787 0.2421 0.0905 32248TIP3 OH267642 4.163 0.487 0.820 0.4558 -0.2604 0.6047 32248TIP3 H167643 4.259 0.480 0.821 0.5329 0.5967 0.4162 32248TIP3 H267644 4.132 0.401 0.848 1.2865 -0.4940 0.8395 32249TIP3 OH267645 1.724 3.841 12.594 0.5057 -0.0913 -0.1466 32249TIP3 H167646 1.809 3.799 12.609 -0.1059 -1.1197 0.5183 32249TIP3 H267647 1.730 3.874 12.504 1.6219 -0.0903 -0.0970 32250TIP3 OH267648 8.952 5.361 12.071 -0.1846 -0.5073 0.1563 32250TIP3 H167649 9.014 5.310 12.123 0.2990 1.8623 2.1384 32250TIP3 H267650 8.904 5.412 12.137 0.5099 2.7591 -1.6729 32251TIP3 OH267651 0.023 11.307 13.435 0.6926 1.3265 0.0773 32251TIP3 H167652 12.105 11.391 13.415 0.0298 1.2092 0.9064 32251TIP3 H267653 0.113 11.316 13.404 0.2615 1.8673 -1.0515 32252TIP3 OH267654 9.576 6.903 14.980 0.2579 -0.5027 -0.1355 32252TIP3 H167655 9.635 6.935 15.048 0.2935 1.7164 -1.1140 32252TIP3 H267656 9.519 6.841 15.025 0.6060 0.5066 1.8191 32253TIP3 OH267657 1.386 2.465 5.535 -0.4597 0.0516 0.0769 32253TIP3 H167658 1.335 2.436 5.611 -0.7751 1.4995 0.4477 32253TIP3 H267659 1.432 2.386 5.506 -3.3452 -1.5278 -0.6686 32254TIP3 OH267660 1.747 7.058 2.263 -0.0082 -0.3986 -0.0213 32254TIP3 H167661 1.689 6.988 2.293 1.5727 -1.4261 0.7360 32254TIP3 H267662 1.778 7.100 2.343 1.0205 -0.4790 -0.3673 32255TIP3 OH267663 11.954 6.212 4.711 -0.4738 0.1618 0.3336 32255TIP3 H167664 12.048 6.225 4.701 -0.4788 -0.7487 -1.0530 32255TIP3 H267665 11.938 6.229 4.804 1.2399 -0.8361 0.8536 32256TIP3 OH267666 11.862 10.011 13.662 0.3455 0.2797 0.2351 32256TIP3 H167667 11.806 10.067 13.608 -0.7232 -1.1460 -0.1862 32256TIP3 H267668 11.867 10.056 13.746 0.5779 1.6362 -0.4734 32257TIP3 OH267669 5.288 10.187 4.754 -0.2085 0.4201 -0.8171 32257TIP3 H167670 5.294 10.199 4.849 -1.3900 -1.2074 -0.4859 32257TIP3 H267671 5.366 10.136 4.731 -0.3756 0.0448 -0.5611 32258TIP3 OH267672 7.336 3.324 3.621 -0.1580 -0.2722 -0.5405 32258TIP3 H167673 7.261 3.274 3.653 -0.7074 1.2203 0.6361 32258TIP3 H267674 7.329 3.408 3.666 1.1487 0.5942 -1.8796 32259TIP3 OH267675 7.204 0.907 13.224 0.4337 -0.0296 -0.0736 32259TIP3 H167676 7.168 0.860 13.299 1.0997 1.1745 1.0355 32259TIP3 H267677 7.284 0.860 13.202 1.5410 1.0028 1.5598 32260TIP3 OH267678 1.514 10.306 4.825 -0.3751 -0.3172 0.1056 32260TIP3 H167679 1.499 10.400 4.817 1.5614 0.1794 1.4492 32260TIP3 H267680 1.440 10.273 4.876 -0.7146 0.6018 0.2244 32261TIP3 OH267681 3.207 5.821 15.191 0.0254 0.0807 0.1133 32261TIP3 H167682 3.201 5.911 15.221 -0.3580 -0.2699 1.1285 32261TIP3 H267683 3.141 5.814 15.122 1.8945 1.2857 -1.9251 32262TIP3 OH267684 3.107 7.356 15.226 0.2453 0.1356 -0.0476 32262TIP3 H167685 3.038 7.327 15.166 1.0375 -0.1128 -0.8645 32262TIP3 H267686 3.131 7.443 15.194 -0.4042 0.6724 0.8809 32263TIP3 OH267687 3.988 3.086 1.797 0.1601 -0.5047 0.4795 32263TIP3 H167688 4.011 3.047 1.881 1.0717 1.3675 1.1552 32263TIP3 H267689 3.893 3.080 1.792 0.0323 -0.0762 1.9451 32264TIP3 OH267690 6.259 6.466 10.332 -0.0075 0.0824 0.4752 32264TIP3 H167691 6.346 6.451 10.295 0.1310 -0.9277 1.1762 32264TIP3 H267692 6.201 6.409 10.281 0.1745 -1.2687 1.6944 32265TIP3 OH267693 8.172 11.772 10.640 0.3938 -0.5893 0.2408 32265TIP3 H167694 8.108 11.758 10.570 -0.7978 2.1875 0.6299 32265TIP3 H267695 8.219 11.851 10.613 1.5580 -0.8286 1.4661 32266TIP3 OH267696 11.120 2.823 3.187 0.0800 0.1918 0.3837 32266TIP3 H167697 11.109 2.747 3.245 -1.5148 0.6644 0.7363 32266TIP3 H267698 11.124 2.786 3.099 0.2473 -0.3613 0.6185 32267TIP3 OH267699 6.959 7.421 12.563 -0.0261 0.0412 0.0983 32267TIP3 H167700 6.898 7.439 12.635 0.3037 0.6187 0.2485 32267TIP3 H267701 7.042 7.458 12.594 -0.5066 3.0359 -1.7311 32268TIP3 OH267702 1.938 1.233 10.012 -0.2999 0.4189 0.0454 32268TIP3 H167703 1.886 1.309 10.036 -0.3300 0.5204 -0.3309 32268TIP3 H267704 1.951 1.242 9.917 -1.2675 -0.6315 -0.2096 32269TIP3 OH267705 10.994 1.956 14.561 -0.7551 0.7048 -0.2677 32269TIP3 H167706 10.992 1.966 14.466 -0.7156 1.4485 -0.1919 32269TIP3 H267707 10.986 2.045 14.595 -0.7798 0.4428 0.4277 32270TIP3 OH267708 4.665 4.290 2.223 -0.0605 0.1106 -0.4375 32270TIP3 H167709 4.615 4.213 2.250 0.2610 0.2430 0.5830 32270TIP3 H267710 4.702 4.324 2.305 0.2989 0.9948 -0.9568 32271TIP3 OH267711 10.259 8.439 11.741 0.2117 -0.1591 0.1658 32271TIP3 H167712 10.346 8.406 11.764 -0.6574 -1.2312 2.2541 32271TIP3 H267713 10.258 8.529 11.775 1.0932 0.5335 -1.5480 32272TIP3 OH267714 4.558 11.852 14.816 0.1867 -0.3101 -0.2249 32272TIP3 H167715 4.513 11.911 14.756 1.7814 -0.2802 -1.4704 32272TIP3 H267716 4.583 11.777 14.762 2.2579 0.0196 0.1818 32273TIP3 OH267717 0.885 9.972 11.751 -0.0530 -1.1889 0.5786 32273TIP3 H167718 0.835 9.995 11.829 -1.0250 0.0662 -0.3771 32273TIP3 H267719 0.976 9.964 11.782 0.3301 3.3589 1.2351 32274TIP3 OH267720 9.492 0.399 4.606 -0.0488 0.9347 0.0522 32274TIP3 H167721 9.505 0.425 4.514 0.6244 1.9946 0.4221 32274TIP3 H267722 9.512 0.478 4.656 -2.8086 1.1509 1.0208 32275TIP3 OH267723 1.080 11.684 0.291 0.1882 0.2159 0.3687 32275TIP3 H167724 1.056 11.648 0.376 1.0680 -3.1052 -0.6269 32275TIP3 H267725 1.051 11.618 0.228 0.8213 1.9025 -1.8117 32276TIP3 OH267726 1.597 4.638 15.223 0.3846 -0.0945 -0.4225 32276TIP3 H167727 1.682 4.613 15.189 -0.1023 -0.1335 -1.6413 32276TIP3 H267728 1.617 4.704 15.290 1.3959 -0.6116 -0.1945 32277TIP3 OH267729 7.167 10.918 9.457 0.6328 0.0477 0.0286 32277TIP3 H167730 7.094 10.872 9.499 0.2547 -0.4955 -1.1898 32277TIP3 H267731 7.125 10.978 9.396 1.1846 -1.6078 -2.0877 32278TIP3 OH267732 11.446 6.004 5.099 0.6178 -0.3143 0.2464 32278TIP3 H167733 11.531 6.041 5.079 1.1242 -1.3110 0.4757 32278TIP3 H267734 11.401 6.071 5.151 1.7750 -0.3122 1.2708 32279TIP3 OH267735 6.406 8.106 10.504 -0.0632 0.1053 -0.1978 32279TIP3 H167736 6.312 8.113 10.489 -0.0816 1.7668 0.4035 32279TIP3 H267737 6.415 8.040 10.572 -0.6006 -1.5242 -1.6388 32280TIP3 OH267738 9.422 3.767 10.462 0.8638 0.4228 0.4743 32280TIP3 H167739 9.474 3.834 10.506 2.1759 0.1161 -0.5384 32280TIP3 H267740 9.485 3.721 10.406 -0.1115 -1.2694 0.7028 32281TIP3 OH267741 6.518 9.696 2.126 0.1219 -0.1289 -0.2522 32281TIP3 H167742 6.453 9.766 2.121 -1.1841 -1.2417 0.4496 32281TIP3 H267743 6.558 9.706 2.212 0.1975 -0.0339 -0.2979 32282TIP3 OH267744 3.346 6.661 13.923 0.0373 -0.3119 -0.3008 32282TIP3 H167745 3.404 6.587 13.939 0.6039 0.3458 0.7748 32282TIP3 H267746 3.259 6.622 13.918 0.3346 -1.0704 0.1835 32283TIP3 OH267747 7.777 2.841 13.551 0.1296 0.0493 -0.5382 32283TIP3 H167748 7.730 2.776 13.602 0.0526 0.8952 0.4991 32283TIP3 H267749 7.776 2.920 13.605 3.7849 -0.1805 0.0782 32284TIP3 OH267750 3.170 2.345 12.533 0.1308 0.5082 0.3435 32284TIP3 H167751 3.178 2.265 12.585 1.1550 0.8231 0.6944 32284TIP3 H267752 3.076 2.364 12.533 -0.1020 -0.5614 0.4412 32285TIP3 OH267753 11.249 3.351 0.368 0.0584 0.1618 -0.0944 32285TIP3 H167754 11.256 3.418 0.299 1.3729 -2.7576 -3.0914 32285TIP3 H267755 11.311 3.379 0.435 0.4654 2.0055 -1.1687 32286TIP3 OH267756 3.812 5.737 13.545 0.0330 -0.2430 0.7144 32286TIP3 H167757 3.735 5.750 13.490 1.5316 -2.1845 -2.1351 32286TIP3 H267758 3.843 5.825 13.565 -0.2557 0.6302 -2.2031 32287TIP3 OH267759 5.786 6.141 10.117 0.0497 0.1645 -0.2108 32287TIP3 H167760 5.842 6.063 10.117 0.7625 0.6605 0.0134 32287TIP3 H267761 5.839 6.208 10.075 -0.6708 0.4608 -0.6657 32288TIP3 OH267762 9.415 4.603 14.874 -0.1077 0.6419 0.0403 32288TIP3 H167763 9.390 4.624 14.784 -2.0329 -2.8934 -0.4653 32288TIP3 H267764 9.347 4.643 14.928 -0.0652 1.1136 -0.2492 32289TIP3 OH267765 6.531 11.035 13.280 -0.7949 -0.1313 0.0647 32289TIP3 H167766 6.541 11.016 13.187 0.3906 -2.2095 0.5402 32289TIP3 H267767 6.440 11.011 13.299 -0.7435 -0.7132 -0.3763 32290TIP3 OH267768 8.334 0.591 14.375 0.1955 0.1184 0.2714 32290TIP3 H167769 8.331 0.523 14.307 0.6458 0.4033 -0.0481 32290TIP3 H267770 8.421 0.631 14.364 -0.0455 0.7163 0.4736 32291TIP3 OH267771 10.896 6.934 4.493 -0.1901 -0.1768 0.0990 32291TIP3 H167772 10.950 6.870 4.539 0.8262 -0.5038 -1.4741 32291TIP3 H267773 10.889 7.008 4.554 1.9834 -0.1588 0.4162 32292TIP3 OH267774 11.989 2.511 3.667 -0.8460 -0.2765 -0.3425 32292TIP3 H167775 11.925 2.581 3.673 0.0325 0.4722 0.7814 32292TIP3 H267776 11.985 2.482 3.576 -2.8160 -0.3233 -0.2834 32293TIP3 OH267777 2.838 4.681 14.937 -0.0126 -0.5955 -0.3953 32293TIP3 H167778 2.758 4.688 14.990 0.7047 -1.4452 0.8661 32293TIP3 H267779 2.825 4.743 14.866 -2.5725 -1.9592 -1.2463 32294TIP3 OH267780 3.319 1.350 1.827 -0.1183 0.1090 -0.2045 32294TIP3 H167781 3.259 1.343 1.752 -1.5006 -2.4431 0.9994 32294TIP3 H267782 3.263 1.380 1.899 0.5233 -0.2746 0.4634 32295TIP3 OH267783 1.728 7.616 11.135 -0.4818 -0.0682 0.0288 32295TIP3 H167784 1.662 7.672 11.175 -2.5370 -0.8093 -2.0478 32295TIP3 H267785 1.720 7.533 11.182 -1.8062 -0.4610 -0.8198 32296TIP3 OH267786 5.300 0.379 2.634 -0.1419 -0.0036 -0.1486 32296TIP3 H167787 5.373 0.441 2.627 -0.3023 0.1602 -0.3941 32296TIP3 H267788 5.332 0.310 2.692 0.6841 -0.6053 -1.2693 32297TIP3 OH267789 1.196 5.969 15.213 0.3124 -0.4719 -0.1951 32297TIP3 H167790 1.171 5.978 15.121 0.5125 1.4659 -0.0901 32297TIP3 H267791 1.288 5.993 15.215 0.3675 -0.7255 0.4830 32298TIP3 OH267792 6.889 2.675 3.575 -0.0054 -0.0919 -0.2538 32298TIP3 H167793 6.803 2.672 3.534 -0.8193 -0.4451 1.4024 32298TIP3 H267794 6.904 2.585 3.605 0.1344 0.3393 1.0246 32299TIP3 OH267795 11.617 11.122 11.816 0.0031 -0.1778 -1.1609 32299TIP3 H167796 11.682 11.133 11.885 -0.3677 -0.8185 -0.7056 32299TIP3 H267797 11.652 11.050 11.763 1.2956 1.5727 -2.8300 32300TIP3 OH267798 11.070 10.528 0.269 -0.1953 0.0237 -0.5284 32300TIP3 H167799 11.005 10.598 0.267 0.7243 1.0308 1.5992 32300TIP3 H267800 11.020 10.449 0.289 -0.8522 0.6989 0.6229 32301TIP3 OH267801 4.695 3.583 2.988 0.4071 -0.5333 -0.0719 32301TIP3 H167802 4.653 3.668 3.003 0.2016 -1.0658 3.1131 32301TIP3 H267803 4.741 3.593 2.905 0.7542 2.8765 0.3864 32302TIP3 OH267804 2.767 9.127 6.478 -0.1786 0.3289 -0.2546 32302TIP3 H167805 2.855 9.160 6.461 0.3163 -1.1479 -0.7119 32302TIP3 H267806 2.769 9.037 6.446 -1.2519 -0.3879 1.5342 32303TIP3 OH267807 5.509 4.430 10.854 0.2250 0.0252 -0.0107 32303TIP3 H167808 5.450 4.369 10.810 0.0785 -1.4720 2.1361 32303TIP3 H267809 5.550 4.478 10.782 -1.3385 -1.0008 -1.6889 32304TIP3 OH267810 6.732 9.840 3.558 0.0619 -0.1694 -0.0242 32304TIP3 H167811 6.797 9.909 3.571 -0.0327 -0.1299 0.2541 32304TIP3 H267812 6.753 9.802 3.473 -0.0530 0.3866 -0.3047 32305TIP3 OH267813 7.563 3.626 0.700 0.3422 0.1937 0.0522 32305TIP3 H167814 7.587 3.593 0.613 -1.4932 2.1946 -1.2882 32305TIP3 H267815 7.542 3.547 0.750 -1.4447 -0.8822 -2.2352 32306TIP3 OH267816 10.261 1.614 1.614 0.4856 0.8694 -0.1887 32306TIP3 H167817 10.356 1.627 1.621 0.7504 -0.8991 -0.0487 32306TIP3 H267818 10.234 1.674 1.545 1.7964 1.0483 -0.5881 32307TIP3 OH267819 6.009 1.530 4.462 -0.1513 -0.2097 0.5876 32307TIP3 H167820 5.975 1.493 4.544 0.5559 -2.7673 -0.1741 32307TIP3 H267821 5.953 1.492 4.394 0.2657 0.6250 -0.2380 32308TIP3 OH267822 7.168 1.762 10.953 -0.0991 0.1410 -0.0726 32308TIP3 H167823 7.184 1.706 10.877 0.0599 1.6769 -1.2172 32308TIP3 H267824 7.127 1.704 11.017 2.2833 -1.9044 -0.2296 32309TIP3 OH267825 1.295 7.234 13.413 0.3631 0.3731 -0.5800 32309TIP3 H167826 1.375 7.257 13.365 1.0016 -1.9940 -0.8107 32309TIP3 H267827 1.259 7.317 13.442 2.4303 1.5740 -1.2550 32310TIP3 OH267828 10.592 0.353 0.338 -0.0108 0.1808 -0.8644 32310TIP3 H167829 10.548 0.406 0.272 -0.9707 -0.7646 -1.0118 32310TIP3 H267830 10.621 0.275 0.291 0.5880 0.1633 -0.4723 32311TIP3 OH267831 5.471 3.073 4.068 0.3657 -0.5576 -0.0678 32311TIP3 H167832 5.517 3.140 4.119 -0.8813 1.3475 -1.3014 32311TIP3 H267833 5.383 3.109 4.055 0.3121 -1.3987 -2.6720 32312TIP3 OH267834 4.298 0.608 14.277 -0.0444 0.4645 0.1036 32312TIP3 H167835 4.375 0.582 14.328 0.5861 0.9621 -0.5578 32312TIP3 H267836 4.302 0.704 14.275 0.3694 0.4510 -1.4693 32313TIP3 OH267837 9.170 9.331 11.959 0.4791 -0.0944 0.2407 32313TIP3 H167838 9.190 9.238 11.962 0.0079 -0.1823 0.6611 32313TIP3 H267839 9.154 9.349 11.866 -0.6620 -0.6931 0.3075 32314TIP3 OH267840 2.387 7.891 3.021 -0.1355 0.3402 0.0393 32314TIP3 H167841 2.462 7.948 3.035 3.1207 -3.0135 -1.7518 32314TIP3 H267842 2.346 7.924 2.941 1.3297 0.5295 -0.6568 32315TIP3 OH267843 11.561 11.845 2.630 0.3890 0.0845 0.7108 32315TIP3 H167844 11.524 11.783 2.691 0.4724 -1.2034 -0.5070 32315TIP3 H267845 11.500 11.919 2.630 0.2331 -0.0234 2.0825 32316TIP3 OH267846 9.172 8.766 11.658 0.4376 -0.0205 0.4323 32316TIP3 H167847 9.131 8.680 11.652 -0.0862 0.2502 0.0514 32316TIP3 H267848 9.136 8.815 11.584 0.6564 0.5564 0.7020 32317TIP3 OH267849 4.170 11.816 12.811 0.1870 -0.0850 -0.2643 32317TIP3 H167850 4.139 11.726 12.814 -1.2171 0.3590 -0.7819 32317TIP3 H267851 4.242 11.818 12.874 -1.4149 -0.9476 1.7072 32318TIP3 OH267852 3.292 3.975 12.011 0.9426 -0.3843 -0.1990 32318TIP3 H167853 3.336 4.050 11.971 0.9886 -1.1814 -1.7408 32318TIP3 H267854 3.334 3.965 12.096 2.7247 -0.1995 -0.9986 32319TIP3 OH267855 10.662 0.490 12.854 -0.2903 -0.2544 0.1516 32319TIP3 H167856 10.578 0.475 12.811 0.3811 -1.0514 -0.9206 32319TIP3 H267857 10.714 0.538 12.788 -0.0750 0.7277 1.0051 32320TIP3 OH267858 9.684 2.474 1.397 0.3412 -0.9197 -0.2679 32320TIP3 H167859 9.760 2.530 1.382 -0.4019 0.9621 2.3132 32320TIP3 H267860 9.624 2.495 1.325 0.4718 0.9574 0.1153 32321TIP3 OH267861 7.315 5.032 13.619 -0.1845 -0.4039 -0.1549 32321TIP3 H167862 7.303 4.938 13.627 -3.1182 -0.2028 -0.9919 32321TIP3 H267863 7.312 5.065 13.709 -3.3874 -0.8006 -0.0077 32322TIP3 OH267864 8.832 2.812 12.094 0.0997 -0.1362 0.6527 32322TIP3 H167865 8.925 2.792 12.084 -0.2525 -2.8153 2.1242 32322TIP3 H267866 8.829 2.883 12.158 1.0874 -0.5293 1.1369 32323TIP3 OH267867 0.920 1.003 2.428 -0.2572 -0.2382 -1.2141 32323TIP3 H167868 0.975 1.016 2.505 -0.6003 -1.0046 -0.8212 32323TIP3 H267869 0.982 0.989 2.356 0.0687 0.8769 -1.1698 32324TIP3 OH267870 1.724 2.278 5.222 0.1266 -0.3842 0.5028 32324TIP3 H167871 1.741 2.195 5.268 1.9920 -0.3257 0.0076 32324TIP3 H267872 1.650 2.258 5.165 0.5736 -1.7419 0.3484 32325TIP3 OH267873 9.523 11.665 13.582 0.2688 0.3154 -0.0348 32325TIP3 H167874 9.449 11.712 13.621 0.7971 1.0144 0.1523 32325TIP3 H267875 9.544 11.714 13.503 -1.6040 -1.8229 -1.9676 32326TIP3 OH267876 10.697 3.366 4.311 0.5533 0.1280 0.3748 32326TIP3 H167877 10.618 3.333 4.269 -0.0431 0.1812 1.4359 32326TIP3 H267878 10.667 3.438 4.367 1.3349 0.1040 0.8467 32327TIP3 OH267879 3.077 3.097 0.160 0.7055 -0.0907 -0.8557 32327TIP3 H167880 3.154 3.142 0.197 1.1037 1.0089 -2.9006 32327TIP3 H267881 3.106 3.007 0.148 0.1897 -0.8375 2.4634 32328TIP3 OH267882 11.608 9.246 10.837 -0.0741 0.1312 0.4547 32328TIP3 H167883 11.519 9.215 10.849 -0.7815 1.2092 -1.4811 32328TIP3 H267884 11.608 9.335 10.872 -0.3276 0.8059 -1.1367 32329TIP3 OH267885 6.298 3.454 12.196 -0.2954 -0.0781 -0.1978 32329TIP3 H167886 6.229 3.521 12.192 0.9190 1.2143 -0.1491 32329TIP3 H267887 6.319 3.435 12.104 -0.5819 -0.3440 -0.2103 32330TIP3 OH267888 11.445 1.750 10.715 0.2114 0.1473 -0.7578 32330TIP3 H167889 11.402 1.813 10.773 2.0941 1.1662 -0.3973 32330TIP3 H267890 11.502 1.700 10.773 1.8707 0.9545 -1.6321 32331TIP3 OH267891 6.549 8.553 10.862 -0.7458 0.7166 -0.1038 32331TIP3 H167892 6.604 8.524 10.935 0.6064 0.6307 -1.1193 32331TIP3 H267893 6.602 8.535 10.784 -3.3786 -2.1948 -1.4095 32332TIP3 OH267894 3.909 8.972 4.648 0.0495 0.1570 -0.2980 32332TIP3 H167895 3.995 9.014 4.648 1.3422 -2.2633 -1.0696 32332TIP3 H267896 3.895 8.945 4.738 0.7179 -0.5293 -0.3872 32333TIP3 OH267897 6.483 6.568 5.563 0.2153 -0.0918 0.5239 32333TIP3 H167898 6.575 6.547 5.577 0.1113 -2.0020 -1.2005 32333TIP3 H267899 6.439 6.483 5.560 -0.4717 0.0859 -5.5792 32334TIP3 OH267900 1.709 6.896 11.066 0.1538 -0.0708 -0.0772 32334TIP3 H167901 1.624 6.853 11.060 0.1748 -0.1194 -0.0291 32334TIP3 H267902 1.708 6.941 11.151 -0.0196 0.3483 -0.2982 32335TIP3 OH267903 2.378 8.397 14.900 -0.5257 -0.5364 -0.4840 32335TIP3 H167904 2.408 8.306 14.902 -2.4263 -1.1881 -0.1419 32335TIP3 H267905 2.287 8.393 14.928 -0.5339 1.5360 -0.0677 32336TIP3 OH267906 3.585 0.462 4.658 0.0542 -0.8854 -0.0418 32336TIP3 H167907 3.553 0.390 4.604 -0.3728 -0.1849 -0.7380 32336TIP3 H267908 3.668 0.488 4.618 -0.0109 -0.6932 -0.0509 32337TIP3 OH267909 3.354 2.424 11.215 0.2336 -0.1447 -0.1768 32337TIP3 H167910 3.317 2.367 11.148 -0.4118 0.6571 -0.5105 32337TIP3 H267911 3.332 2.380 11.298 0.0151 -0.5387 -0.4390 32338TIP3 OH267912 11.392 4.112 4.007 -0.1973 0.1213 -0.0198 32338TIP3 H167913 11.447 4.089 4.082 -1.1229 -0.5905 0.4590 32338TIP3 H267914 11.417 4.048 3.940 -0.4876 -0.2454 0.2195 32339TIP3 OH267915 9.873 1.907 15.139 0.2140 -0.0358 -0.1292 32339TIP3 H167916 9.926 1.934 15.065 3.9212 1.6141 2.8301 32339TIP3 H267917 9.918 1.830 15.175 -0.7279 -0.0004 1.2074 32340TIP3 OH267918 10.905 8.767 0.950 -0.0795 0.3051 -0.3629 32340TIP3 H167919 10.889 8.859 0.972 -1.1102 0.0807 -0.1007 32340TIP3 H267920 10.957 8.769 0.870 -2.0012 1.1244 -1.6536 32341TIP3 OH267921 2.175 10.009 12.689 -0.3582 -0.2439 -0.2261 32341TIP3 H167922 2.100 10.002 12.748 0.4703 -0.5616 0.8193 32341TIP3 H267923 2.242 9.954 12.729 1.4887 2.3580 0.5237 32342TIP3 OH267924 4.886 0.935 1.562 -0.5219 0.3186 0.5462 32342TIP3 H167925 4.975 0.947 1.597 -0.0281 -0.4574 -0.4014 32342TIP3 H267926 4.860 1.023 1.534 -0.2795 0.6543 1.3320 32343TIP3 OH267927 1.812 1.526 0.546 0.7449 0.0486 0.2318 32343TIP3 H167928 1.800 1.433 0.568 2.7710 -0.5303 -0.8698 32343TIP3 H267929 1.853 1.526 0.460 0.7709 1.9876 0.1942 32344TIP3 OH267930 9.992 0.238 13.689 -0.7463 0.0419 0.4579 32344TIP3 H167931 10.032 0.189 13.618 -2.1567 1.0496 -1.1034 32344TIP3 H267932 9.917 0.185 13.716 -2.1943 1.1524 -1.1418 32345TIP3 OH267933 5.716 0.200 15.055 -0.2629 -0.3962 0.3534 32345TIP3 H167934 5.698 0.107 15.043 0.8657 -0.7295 1.0447 32345TIP3 H267935 5.716 0.236 14.966 -1.6645 -0.8412 0.1485 32346TIP3 OH267936 9.033 10.849 10.674 0.5081 -0.0740 0.1746 32346TIP3 H167937 9.062 10.933 10.709 0.8625 0.0025 -0.2938 32346TIP3 H267938 9.040 10.788 10.747 -1.6621 0.7044 1.1046 32347TIP3 OH267939 8.742 4.921 4.676 -0.1668 -0.2578 -0.3512 32347TIP3 H167940 8.672 4.930 4.740 0.5113 2.1984 0.1459 32347TIP3 H267941 8.725 4.838 4.632 -3.9595 0.6838 -0.9521 32348TIP3 OH267942 7.542 6.751 14.598 -0.2606 -0.1355 0.5977 32348TIP3 H167943 7.599 6.721 14.669 2.1083 1.4838 -0.4631 32348TIP3 H267944 7.483 6.677 14.581 1.4546 -1.9066 1.8633 32349TIP3 OH267945 9.883 2.232 11.409 0.4467 -0.1948 -0.0840 32349TIP3 H167946 9.827 2.216 11.333 0.3468 -1.7994 0.2800 32349TIP3 H267947 9.965 2.263 11.372 0.2242 -0.4552 -0.8205 32350TIP3 OH267948 5.224 12.087 13.268 0.2096 0.1448 0.6182 32350TIP3 H167949 5.190 12.117 13.184 1.5167 -1.2234 -0.4538 32350TIP3 H267950 5.310 0.005 13.275 1.4152 -2.0276 -0.2057 32351TIP3 OH267951 11.466 6.196 3.121 0.7844 0.6007 -0.0180 32351TIP3 H167952 11.491 6.151 3.202 -1.3567 -0.4039 0.1417 32351TIP3 H267953 11.464 6.288 3.144 1.9558 0.5091 0.5531 32352TIP3 OH267954 5.450 4.023 2.348 -0.0154 0.5294 0.5732 32352TIP3 H167955 5.521 4.038 2.285 -0.1970 0.4645 0.3552 32352TIP3 H267956 5.490 3.968 2.416 -0.2523 -0.7029 -0.2726 32353TIP3 OH267957 9.037 9.918 13.315 -0.2386 -0.0193 -0.1542 32353TIP3 H167958 8.943 9.928 13.298 -0.2184 1.3671 0.3868 32353TIP3 H267959 9.078 9.922 13.229 -0.4688 2.5025 -0.2221 32354TIP3 OH267960 6.555 9.408 10.419 0.6255 0.7229 0.4962 32354TIP3 H167961 6.513 9.368 10.342 0.0494 0.2528 1.0405 32354TIP3 H267962 6.572 9.334 10.478 -1.3444 1.3418 1.9431 32355TIP3 OH267963 11.455 1.120 0.309 0.6735 -0.0976 -0.7098 32355TIP3 H167964 11.498 1.131 0.393 2.1383 1.1098 -1.5566 32355TIP3 H267965 11.465 1.027 0.289 -1.3493 -0.8110 1.2376 32356TIP3 OH267966 4.836 11.396 9.871 -0.1344 0.2981 -0.0062 32356TIP3 H167967 4.915 11.356 9.834 0.3018 -1.1662 2.2761 32356TIP3 H267968 4.816 11.469 9.813 1.6047 -0.6403 -1.9012 32357TIP3 OH267969 4.112 1.281 0.487 0.0428 0.0182 0.2701 32357TIP3 H167970 4.137 1.373 0.483 -2.1718 0.6465 -1.7484 32357TIP3 H267971 4.022 1.282 0.522 -0.2745 -1.2806 -0.4183 32358TIP3 OH267972 10.869 11.800 13.127 0.6798 -0.1965 0.0712 32358TIP3 H167973 10.852 11.863 13.197 -0.7221 0.2426 -0.6350 32358TIP3 H267974 10.959 11.819 13.099 0.4599 1.1513 0.2162 32359TIP3 OH267975 3.152 4.416 0.497 -0.4132 0.2610 -0.8924 32359TIP3 H167976 3.196 4.414 0.412 -1.4847 1.2717 -1.4860 32359TIP3 H267977 3.196 4.487 0.545 0.0964 -0.2172 -0.6334 32360TIP3 OH267978 8.099 11.929 2.029 0.3991 0.5340 0.0624 32360TIP3 H167979 8.191 11.908 2.015 0.5316 1.2311 -0.1173 32360TIP3 H267980 8.067 11.858 2.086 0.2316 -1.5140 -2.3903 32361TIP3 OH267981 8.475 11.293 4.740 -0.8050 0.1519 0.2411 32361TIP3 H167982 8.417 11.362 4.710 -1.5889 -1.5053 -2.3407 32361TIP3 H267983 8.470 11.225 4.672 1.8007 -1.3919 1.4296 32362TIP3 OH267984 1.806 10.667 0.736 0.8085 -0.7030 -0.6204 32362TIP3 H167985 1.866 10.727 0.780 1.2391 -0.0254 -2.0585 32362TIP3 H267986 1.719 10.705 0.751 0.6386 -1.8684 1.7518 32363TIP3 OH267987 3.565 9.816 5.527 0.1514 0.1446 -0.0424 32363TIP3 H167988 3.595 9.902 5.499 0.2141 0.6570 1.5289 32363TIP3 H267989 3.508 9.833 5.602 0.0718 -1.1796 0.2297 32364TIP3 OH267990 3.936 5.729 10.530 0.1604 0.0910 0.3559 32364TIP3 H167991 3.904 5.654 10.580 1.1572 0.1743 1.1565 32364TIP3 H267992 3.987 5.690 10.458 -1.1602 -0.0244 -0.5631 32365TIP3 OH267993 9.008 1.504 0.130 -0.1086 -0.1607 -0.0469 32365TIP3 H167994 8.975 1.544 0.210 -0.5612 -0.0120 -0.3080 32365TIP3 H267995 8.975 1.414 0.132 -0.3951 -0.0603 -0.2271 32366TIP3 OH267996 1.021 7.538 12.955 0.4330 0.2155 -0.6865 32366TIP3 H167997 1.047 7.448 12.977 0.2298 0.1512 -0.7080 32366TIP3 H267998 0.933 7.530 12.919 -1.1776 0.7616 2.6928 32367TIP3 OH267999 5.277 5.078 1.776 0.3106 -0.5260 0.0427 32367TIP3 H168000 5.339 5.030 1.721 -0.7793 -2.1376 0.1787 32367TIP3 H268001 5.224 5.129 1.714 1.1296 0.1234 -0.1396 32368TIP3 OH268002 8.304 11.976 4.357 0.4742 -0.0919 -0.2591 32368TIP3 H168003 8.258 12.052 4.320 0.4901 -0.8271 -1.8823 32368TIP3 H268004 8.352 11.939 4.283 1.0874 -1.2397 0.6839 32369TIP3 OH268005 1.401 0.261 14.840 0.6499 0.0728 -0.7688 32369TIP3 H168006 1.396 0.252 14.935 -1.5081 0.5124 -0.7971 32369TIP3 H268007 1.326 0.213 14.807 0.9936 0.4837 -2.2253 32370TIP3 OH268008 5.051 11.888 10.293 0.3378 -0.2510 0.6168 32370TIP3 H168009 4.962 11.907 10.321 0.0069 -2.1875 1.0110 32370TIP3 H268010 5.048 11.897 10.197 0.1057 1.0395 0.7193 32371TIP3 OH268011 1.250 2.537 1.267 0.2073 0.4617 0.2459 32371TIP3 H168012 1.195 2.529 1.345 -2.0939 -2.0525 -1.4548 32371TIP3 H268013 1.266 2.631 1.258 -1.2557 1.0194 2.5069 32372TIP3 OH268014 9.979 4.137 12.267 0.1239 0.0269 -0.1766 32372TIP3 H168015 9.942 4.202 12.328 -2.2864 -1.7487 0.3966 32372TIP3 H268016 9.979 4.181 12.182 -3.0278 0.3360 -0.1227 32373TIP3 OH268017 8.571 11.974 2.289 0.9079 0.6652 0.6230 32373TIP3 H168018 8.494 12.018 2.254 0.1822 -2.5016 -2.2544 32373TIP3 H268019 8.538 11.920 2.361 0.9840 1.3010 1.1477 32374TIP3 OH268020 6.474 2.603 8.834 -0.3654 0.1521 -0.3663 32374TIP3 H168021 6.536 2.654 8.781 -1.0397 0.2674 -1.0554 32374TIP3 H268022 6.424 2.553 8.770 0.3553 -1.4874 0.3049 32375TIP3 OH268023 5.329 10.310 10.338 0.1153 0.7883 -0.1850 32375TIP3 H168024 5.273 10.379 10.303 -0.8955 0.7009 1.1760 32375TIP3 H268025 5.292 10.229 10.306 0.0988 0.7788 -0.1418 32376TIP3 OH268026 11.008 3.523 3.637 -0.4386 0.1946 0.5086 32376TIP3 H168027 10.949 3.454 3.608 0.1662 0.2558 -1.0170 32376TIP3 H268028 10.961 3.569 3.706 -1.0478 -1.4297 1.2123 32377TIP3 OH268029 7.982 10.891 12.584 0.0313 -0.5776 0.2324 32377TIP3 H168030 8.070 10.864 12.557 -0.5494 -1.5012 -0.8007 32377TIP3 H268031 7.972 10.978 12.545 0.5486 -0.3870 0.5087 32378TIP3 OH268032 6.044 1.858 14.880 0.1345 0.1733 0.1991 32378TIP3 H168033 6.119 1.878 14.937 0.6535 -0.0905 -0.3855 32378TIP3 H268034 6.058 1.912 14.802 -0.2537 0.0757 0.0614 32379TIP3 OH268035 0.637 10.627 15.130 0.2013 0.1342 -0.2137 32379TIP3 H168036 0.592 10.688 15.072 0.0253 -1.3158 -1.6709 32379TIP3 H268037 0.650 10.676 15.212 1.7608 2.7765 -1.8959 32380TIP3 OH268038 0.900 6.211 5.517 0.2836 0.0151 -0.4290 32380TIP3 H168039 0.856 6.238 5.436 0.9796 3.0246 0.0642 32380TIP3 H268040 0.993 6.212 5.494 0.4646 0.5908 0.2950 32381TIP3 OH268041 9.911 10.276 10.728 0.4009 0.5469 -0.8599 32381TIP3 H168042 9.929 10.369 10.741 -2.3393 0.9374 0.8932 32381TIP3 H268043 9.962 10.232 10.795 -0.2410 1.0418 -0.0282 32382TIP3 OH268044 4.917 0.312 9.832 0.2058 0.0796 0.7333 32382TIP3 H168045 4.933 0.353 9.917 -1.2802 0.2203 0.9714 32382TIP3 H268046 4.849 0.366 9.792 0.0383 -0.6829 -0.0356 32383TIP3 OH268047 4.717 2.937 12.383 -0.4064 -0.2040 0.3429 32383TIP3 H168048 4.734 3.024 12.420 0.2545 0.3426 -1.1458 32383TIP3 H268049 4.740 2.946 12.290 0.2465 -2.1375 0.2756 32384TIP3 OH268050 10.003 1.192 0.005 0.3106 0.0147 -0.1795 32384TIP3 H168051 10.017 1.097 0.003 0.9128 0.0959 -0.1579 32384TIP3 H268052 9.918 1.203 0.047 1.3027 -0.4231 2.1245 32385TIP3 OH268053 5.497 8.608 13.247 -0.0972 0.3716 0.2608 32385TIP3 H168054 5.406 8.634 13.233 0.1589 0.8200 -0.6568 32385TIP3 H268055 5.492 8.532 13.306 -1.2064 -0.8602 -1.3442 32386TIP3 OH268056 6.728 1.167 11.340 0.4594 -0.0183 -0.0329 32386TIP3 H168057 6.708 1.260 11.336 -0.6355 -0.1946 1.0115 32386TIP3 H268058 6.706 1.140 11.429 0.1831 -1.4000 -0.4845 32387TIP3 OH268059 1.834 10.688 11.985 -0.1233 0.2933 -0.3772 32387TIP3 H168060 1.900 10.721 11.924 -1.1388 2.8592 -0.2267 32387TIP3 H268061 1.776 10.763 12.000 -0.6788 -0.6157 2.7181 32388TIP3 OH268062 4.648 11.879 1.404 0.1896 0.0721 0.6922 32388TIP3 H168063 4.561 11.843 1.391 0.0200 0.1477 1.5632 32388TIP3 H268064 4.676 11.907 1.317 -0.5985 -0.0809 0.3854 32389TIP3 OH268065 0.471 0.651 2.751 0.5206 -0.1368 0.1663 32389TIP3 H168066 0.378 0.659 2.771 0.8270 -0.4119 1.8785 32389TIP3 H268067 0.490 0.723 2.691 -1.0185 -0.7772 -1.1531 32390TIP3 OH268068 5.871 2.111 5.314 -0.4968 -0.1532 -0.3804 32390TIP3 H168069 5.789 2.145 5.278 -1.5821 -0.5795 1.5670 32390TIP3 H268070 5.903 2.179 5.373 -0.1604 -0.5378 -0.1092 32391TIP3 OH268071 4.527 1.138 13.776 0.5176 0.7381 -0.7812 32391TIP3 H168072 4.493 1.199 13.841 0.0886 1.0918 -1.3305 32391TIP3 H268073 4.615 1.115 13.808 0.9299 2.0903 -0.8658 32392TIP3 OH268074 2.202 11.042 2.366 -0.1960 -0.4000 -0.1609 32392TIP3 H168075 2.188 11.109 2.432 0.5735 0.6857 -1.0494 32392TIP3 H268076 2.292 11.057 2.335 0.9646 -3.4231 1.3373 32393TIP3 OH268077 3.002 11.304 11.778 -0.3884 -0.0284 -0.0016 32393TIP3 H168078 3.073 11.259 11.823 0.3658 0.3789 -0.7648 32393TIP3 H268079 3.044 11.350 11.705 -1.0102 2.3876 1.0326 32394TIP3 OH268080 7.742 7.000 9.799 -0.0161 -0.1575 -0.2626 32394TIP3 H168081 7.806 7.017 9.868 -0.0858 2.2556 -0.7158 32394TIP3 H268082 7.691 6.926 9.832 -0.3852 1.2236 2.5395 32395TIP3 OH268083 1.356 8.834 11.904 0.0337 0.5448 -0.4458 32395TIP3 H168084 1.307 8.916 11.910 0.9830 1.0123 1.8074 32395TIP3 H268085 1.435 8.856 11.854 1.0723 1.4969 1.4878 32396TIP3 OH268086 8.902 1.952 10.291 0.0018 -0.2141 -0.4999 32396TIP3 H168087 8.972 1.957 10.356 0.9868 0.3170 -1.5691 32396TIP3 H268088 8.939 1.901 10.219 -1.9639 -3.1320 0.3717 32397TIP3 OH268089 1.654 3.826 15.017 -0.1700 0.1294 0.3508 32397TIP3 H168090 1.569 3.851 14.980 -0.4206 0.1705 0.9531 32397TIP3 H268091 1.634 3.799 15.106 0.1971 -1.4594 -0.0126 32398TIP3 OH268092 9.990 3.315 5.488 0.1081 -1.0603 -0.6206 32398TIP3 H168093 10.029 3.236 5.525 -0.0118 -1.0626 -0.5008 32398TIP3 H268094 9.904 3.322 5.529 -0.0930 -1.1518 -1.0165 32399TIP3 OH268095 3.959 4.446 15.003 0.2141 0.5687 0.2012 32399TIP3 H168096 4.044 4.468 15.043 0.8856 -0.2476 -0.7346 32399TIP3 H268097 3.955 4.350 15.006 -0.1957 0.5484 -0.7219 32400TIP3 OH268098 6.080 6.286 10.242 0.4532 -0.2236 0.1868 32400TIP3 H168099 6.083 6.275 10.147 -1.8420 -0.0306 0.0469 32400TIP3 H268100 6.137 6.217 10.275 1.3921 -0.2281 -1.3163 32401TIP3 OH268101 1.814 1.356 15.221 0.0661 0.5426 0.0565 32401TIP3 H168102 1.734 1.391 15.180 -0.2259 0.4524 0.5465 32401TIP3 H268103 1.879 1.426 15.210 -0.0973 0.6420 -0.2858 32402TIP3 OH268104 0.577 8.223 14.856 0.7691 0.8424 -0.1655 32402TIP3 H168105 0.654 8.271 14.827 0.5655 1.2794 0.0053 32402TIP3 H268106 0.503 8.279 14.832 0.5515 0.7954 0.3807 32403TIP3 OH268107 10.548 4.865 14.290 -0.5721 0.2760 -0.1175 32403TIP3 H168108 10.463 4.909 14.280 -0.2573 1.0347 0.4121 32403TIP3 H268109 10.612 4.932 14.267 -0.0858 0.0356 0.5049 32404TIP3 OH268110 6.769 0.286 0.733 0.5709 -0.1038 -0.0596 32404TIP3 H168111 6.690 0.302 0.681 2.9848 1.6341 -3.6613 32404TIP3 H268112 6.780 0.366 0.785 0.2794 -0.0875 -0.0223 32405TIP3 OH268113 3.119 10.068 2.694 0.1316 -0.8564 -0.1402 32405TIP3 H168114 3.112 10.098 2.785 -0.4049 1.0891 -0.7706 32405TIP3 H268115 3.172 10.134 2.651 2.2329 -2.8690 -0.8415 32406TIP3 OH268116 1.080 3.840 11.390 -0.3115 -0.5588 -0.6005 32406TIP3 H168117 0.986 3.858 11.391 -0.2036 0.3009 1.9372 32406TIP3 H268118 1.099 3.807 11.478 2.0658 1.2275 -0.3461 32407TIP3 OH268119 5.620 0.371 12.260 0.4826 -0.1956 0.2255 32407TIP3 H168120 5.629 0.402 12.350 1.2746 0.5785 -0.1007 32407TIP3 H268121 5.574 0.442 12.214 2.2058 0.5077 -0.5028 32408TIP3 OH268122 9.450 6.982 1.043 0.2373 0.1025 -0.1330 32408TIP3 H168123 9.360 7.014 1.043 0.2419 0.1478 -1.5410 32408TIP3 H268124 9.489 7.022 1.122 0.3602 4.0278 -1.9383 32409TIP3 OH268125 3.424 6.121 15.061 -0.4152 0.0255 -0.2077 32409TIP3 H168126 3.476 6.176 15.119 -0.1360 0.2370 -0.6575 32409TIP3 H268127 3.334 6.151 15.075 -0.8934 -2.3769 2.8784 32410TIP3 OH268128 1.976 4.041 12.793 0.3177 -0.6247 0.2685 32410TIP3 H168129 2.025 3.959 12.798 1.7631 0.2496 1.6402 32410TIP3 H268130 1.897 4.025 12.844 -0.6255 -1.8902 -1.5085 32411TIP3 OH268131 9.424 2.486 9.556 0.2839 -0.4644 0.4050 32411TIP3 H168132 9.391 2.502 9.467 2.2752 -1.8171 -0.6318 32411TIP3 H268133 9.397 2.396 9.576 1.4098 -0.8116 0.4159 32412TIP3 OH268134 1.273 7.256 3.176 -0.5617 0.8385 -0.5255 32412TIP3 H168135 1.193 7.301 3.150 -1.5208 -0.5326 -0.0176 32412TIP3 H268136 1.255 7.163 3.160 0.2098 0.3199 1.4069 32413TIP3 OH268137 11.204 11.898 12.745 0.2018 0.4123 -0.3560 32413TIP3 H168138 11.158 11.927 12.666 -0.2689 2.7567 0.6978 32413TIP3 H268139 11.256 11.973 12.772 4.0709 -1.8180 -0.9287 32414TIP3 OH268140 6.764 11.330 9.773 1.2542 0.0583 0.0644 32414TIP3 H168141 6.772 11.327 9.678 -0.0313 0.1982 -0.0662 32414TIP3 H268142 6.750 11.239 9.799 0.9019 0.1010 0.0361 32415TIP3 OH268143 11.379 9.001 11.346 -0.1685 -0.4701 -0.0328 32415TIP3 H168144 11.315 9.020 11.277 0.6086 -0.4921 -0.7806 32415TIP3 H268145 11.388 8.905 11.344 0.0594 -0.4479 -0.0888 32416TIP3 OH268146 9.199 12.049 1.917 0.4759 0.0878 -0.1365 32416TIP3 H168147 9.177 11.975 1.861 0.7400 0.2332 -0.4295 32416TIP3 H268148 9.169 12.022 2.004 -1.4397 0.5020 -0.6093 32417TIP3 OH268149 10.639 8.641 13.910 -0.7953 0.0028 0.4133 32417TIP3 H168150 10.707 8.577 13.932 -0.8457 -0.4445 -0.6734 32417TIP3 H268151 10.687 8.720 13.887 -0.5946 -0.4919 -0.9394 32418TIP3 OH268152 5.085 0.005 1.700 -0.0193 -0.7160 0.7529 32418TIP3 H168153 5.086 12.114 1.794 2.2104 -1.7110 0.6564 32418TIP3 H268154 5.096 12.041 1.662 1.6349 -0.0958 -0.3113 32419TIP3 OH268155 8.102 3.610 2.645 0.7639 0.4930 -0.4009 32419TIP3 H168156 8.088 3.699 2.676 0.0884 0.6823 -1.2140 32419TIP3 H268157 8.059 3.555 2.711 1.2784 0.7606 0.1587 32420TIP3 OH268158 9.321 4.763 12.907 0.0745 0.4127 -0.3521 32420TIP3 H168159 9.376 4.720 12.842 0.8668 -1.0271 1.2029 32420TIP3 H268160 9.250 4.702 12.925 -0.3331 0.9408 -0.1043 32421TIP3 OH268161 0.411 4.661 11.507 0.0019 -0.0367 -0.9001 32421TIP3 H168162 0.315 4.664 11.499 -0.0734 0.7665 0.1337 32421TIP3 H268163 0.430 4.570 11.527 -0.6083 -0.0727 -0.4518 32422TIP3 OH268164 7.631 0.464 12.141 -0.0789 0.5473 -0.4427 32422TIP3 H168165 7.609 0.434 12.229 -0.0759 1.2167 -0.2110 32422TIP3 H268166 7.572 0.538 12.126 0.8001 1.2409 -0.5091 32423TIP3 OH268167 6.719 2.029 13.987 1.1559 0.3547 0.2865 32423TIP3 H168168 6.795 1.971 13.988 0.2805 -0.8286 0.1712 32423TIP3 H268169 6.673 2.007 13.906 1.0157 1.5272 0.0175 32424TIP3 OH268170 4.350 3.976 0.501 -0.1385 0.0528 0.7346 32424TIP3 H168171 4.310 4.023 0.574 -0.5457 -1.3422 1.4532 32424TIP3 H268172 4.284 3.977 0.432 0.5878 2.1605 -0.0038 32425TIP3 OH268173 0.128 5.755 13.709 0.2803 0.3492 0.5124 32425TIP3 H168174 0.130 5.850 13.700 0.1477 0.2036 -1.2879 32425TIP3 H268175 0.036 5.735 13.728 0.3064 0.5615 0.8791 32426TIP3 OH268176 6.923 7.460 11.264 0.0163 0.5348 -0.3821 32426TIP3 H168177 6.984 7.417 11.324 1.5253 1.5345 -1.1391 32426TIP3 H268178 6.874 7.520 11.319 -1.2156 -1.1719 0.4576 32427TIP3 OH268179 9.903 4.143 13.391 -0.1372 0.0234 0.1740 32427TIP3 H168180 9.991 4.111 13.411 -0.6532 -1.0201 0.8539 32427TIP3 H268181 9.846 4.093 13.448 -1.0148 2.1040 1.2307 32428TIP3 OH268182 5.222 4.546 11.376 -0.1806 -0.6184 0.1187 32428TIP3 H168183 5.286 4.607 11.413 -1.4373 0.6690 0.2647 32428TIP3 H268184 5.205 4.483 11.446 -0.2807 0.0126 0.6764 32429TIP3 OH268185 10.672 8.311 3.008 0.2596 0.1646 0.0315 32429TIP3 H168186 10.676 8.361 2.926 -2.6247 1.8049 0.7520 32429TIP3 H268187 10.586 8.268 3.005 -0.5887 1.4583 2.7470 32430TIP3 OH268188 3.530 2.838 1.880 0.1752 -0.5316 -0.5881 32430TIP3 H168189 3.533 2.827 1.975 -0.7740 -0.0414 -0.4849 32430TIP3 H268190 3.436 2.839 1.859 0.3754 -2.0622 -1.7094 32431TIP3 OH268191 1.616 3.283 12.637 0.2273 -0.2256 -0.5812 32431TIP3 H168192 1.641 3.278 12.729 -0.8514 -2.1244 -0.3391 32431TIP3 H268193 1.559 3.359 12.631 3.6540 2.6262 -0.6363 32432TIP3 OH268194 7.255 7.726 14.948 0.0264 0.1058 0.0912 32432TIP3 H168195 7.175 7.780 14.945 -1.3124 -1.6684 1.2972 32432TIP3 H268196 7.296 7.749 15.031 -0.2357 -0.2998 0.3354 32433TIP3 OH268197 5.426 9.015 11.820 0.4651 0.4406 0.6103 32433TIP3 H168198 5.442 9.006 11.914 0.6231 -0.8414 0.4819 32433TIP3 H268199 5.478 8.945 11.780 1.3313 1.6839 -0.5429 32434TIP3 OH268200 7.618 3.087 2.859 -0.2571 -0.4925 -0.3112 32434TIP3 H168201 7.646 3.117 2.773 0.0136 -0.3987 -0.1896 32434TIP3 H268202 7.555 3.017 2.840 -1.1615 0.3723 -0.6030 32435TIP3 OH268203 8.210 5.016 2.399 -0.1366 0.2354 -0.4005 32435TIP3 H168204 8.259 5.097 2.408 0.7550 -0.1544 -1.5394 32435TIP3 H268205 8.161 5.025 2.317 -0.8259 0.0220 -0.0265 32436TIP3 OH268206 1.012 6.309 12.026 0.3195 -0.3640 0.1911 32436TIP3 H168207 1.062 6.245 12.077 -0.5463 -1.6256 -0.4792 32436TIP3 H268208 0.922 6.299 12.057 -0.2822 -1.3671 -1.6915 32437TIP3 OH268209 3.837 7.232 14.712 -0.2665 -0.0809 -0.4451 32437TIP3 H168210 3.842 7.303 14.649 -1.2626 -1.0903 -1.7087 32437TIP3 H268211 3.805 7.274 14.792 -0.7713 0.9016 -1.1359 32438TIP3 OH268212 4.372 11.838 13.028 -0.3038 -0.2125 0.2053 32438TIP3 H168213 4.455 11.838 13.076 0.1912 -1.5329 -0.5787 32438TIP3 H268214 4.305 11.838 13.097 0.3396 0.2314 0.8559 32439TIP3 OH268215 2.716 11.077 0.078 -0.8306 -0.6976 -0.0388 32439TIP3 H168216 2.644 11.103 0.021 0.5738 -1.9338 -2.5420 32439TIP3 H268217 2.704 10.983 0.091 0.6650 -1.0971 -1.1612 32440TIP3 OH268218 0.091 1.207 3.831 -0.1458 -0.4969 0.5743 32440TIP3 H168219 0.057 1.275 3.772 0.2788 -0.0353 0.8485 32440TIP3 H268220 0.171 1.177 3.789 0.9842 0.8992 1.6097 32441TIP3 OH268221 6.748 11.325 0.548 0.3571 -0.3782 0.0015 32441TIP3 H168222 6.814 11.394 0.554 -0.6843 0.7839 -1.3491 32441TIP3 H268223 6.797 11.244 0.558 1.8120 0.5045 0.2410 32442TIP3 OH268224 10.449 0.914 13.802 0.3267 0.4739 -0.2430 32442TIP3 H168225 10.491 0.840 13.846 -0.3922 -0.0502 -0.4276 32442TIP3 H268226 10.367 0.879 13.769 -0.5390 1.6367 0.6132 32443TIP3 OH268227 0.755 4.575 14.022 -0.2264 0.4551 0.5199 32443TIP3 H168228 0.704 4.531 13.954 0.5822 2.2590 -1.3431 32443TIP3 H268229 0.845 4.550 14.003 0.0537 1.3885 0.6058 32444TIP3 OH268230 6.604 7.515 13.061 0.0738 0.3609 -0.1695 32444TIP3 H168231 6.699 7.522 13.064 0.0229 0.5925 1.7618 32444TIP3 H268232 6.572 7.588 13.114 -1.1511 -0.2233 -0.0603 32445TIP3 OH268233 4.680 6.864 3.838 0.1733 -0.0068 0.2184 32445TIP3 H168234 4.677 6.950 3.796 -0.6045 -0.2789 -0.3149 32445TIP3 H268235 4.603 6.862 3.895 0.7859 0.0534 1.0575 32446TIP3 OH268236 6.863 7.453 10.679 -0.4052 -0.6915 0.3853 32446TIP3 H168237 6.913 7.388 10.730 2.6907 -0.4833 -2.0572 32446TIP3 H268238 6.801 7.400 10.629 -0.8107 -1.2852 1.4740 32447TIP3 OH268239 2.168 4.506 10.686 -0.1388 0.4029 -0.2218 32447TIP3 H168240 2.120 4.423 10.684 1.0640 -0.3158 -0.0178 32447TIP3 H268241 2.195 4.517 10.777 -0.5144 1.1662 -0.1890 32448TIP3 OH268242 4.743 4.025 11.132 0.2132 -0.0463 -0.6920 32448TIP3 H168243 4.696 4.092 11.182 -0.3580 -0.7358 -0.2858 32448TIP3 H268244 4.832 4.028 11.166 0.3979 1.0196 -1.2090 32449TIP3 OH268245 6.494 5.690 0.621 -0.0328 -0.7010 -0.1573 32449TIP3 H168246 6.565 5.706 0.683 -1.1611 -0.1181 1.0366 32449TIP3 H268247 6.538 5.671 0.538 1.4879 0.5354 0.3246 32450TIP3 OH268248 1.889 11.077 1.287 -0.8872 0.8104 -0.7104 32450TIP3 H168249 1.934 11.076 1.203 -1.4172 0.0932 -0.9979 32450TIP3 H268250 1.802 11.113 1.267 -1.0762 0.4712 -0.5037 32451TIP3 OH268251 3.898 3.976 4.575 -0.2819 -0.5972 -0.9979 32451TIP3 H168252 3.846 4.055 4.558 -2.5475 -1.9208 -0.5519 32451TIP3 H268253 3.923 3.946 4.488 0.3412 0.4224 -1.1888 32452TIP3 OH268254 9.808 6.236 0.983 -0.4747 -0.4681 0.7263 32452TIP3 H168255 9.876 6.169 0.990 0.1877 0.0526 -0.3167 32452TIP3 H268256 9.728 6.188 0.964 0.0023 -0.9718 -0.0847 32453TIP3 OH268257 6.952 5.031 1.576 0.9114 -0.2281 -0.1133 32453TIP3 H168258 6.953 4.953 1.632 -0.3476 0.3192 0.7138 32453TIP3 H268259 6.870 5.075 1.597 0.5791 0.2180 -2.1233 32454TIP3 OH268260 5.782 6.713 2.734 0.0232 -0.0071 -0.3460 32454TIP3 H168261 5.803 6.806 2.747 0.9722 -0.4353 1.5040 32454TIP3 H268262 5.688 6.707 2.753 -0.1531 0.6539 -0.9767 32455TIP3 OH268263 1.425 1.717 11.555 0.6210 0.2062 -0.4765 32455TIP3 H168264 1.449 1.627 11.532 3.2045 0.6051 0.2908 32455TIP3 H268265 1.495 1.771 11.517 1.4118 1.4534 2.4734 32456TIP3 OH268266 4.264 2.927 10.620 0.3125 0.0942 0.4358 32456TIP3 H168267 4.201 2.920 10.691 -0.0521 1.6393 0.3028 32456TIP3 H268268 4.341 2.969 10.659 0.9794 -1.0486 0.4092 32457TIP3 OH268269 0.500 8.336 12.042 -0.7162 0.3417 -0.3316 32457TIP3 H168270 0.456 8.253 12.024 0.4280 -0.3143 -0.2170 32457TIP3 H268271 0.536 8.325 12.131 -0.4827 0.9264 -0.3493 32458TIP3 OH268272 6.366 0.980 10.254 -0.5801 0.0336 0.5253 32458TIP3 H168273 6.437 0.929 10.291 -0.4455 -0.4056 -0.3012 32458TIP3 H268274 6.398 1.071 10.254 -0.5926 0.0477 1.4637 32459TIP3 OH268275 11.898 8.807 14.747 -0.3639 0.1880 0.3912 32459TIP3 H168276 11.896 8.893 14.789 3.9585 0.1942 1.0228 32459TIP3 H268277 11.931 8.823 14.659 0.6755 -0.8116 0.5743 32460TIP3 OH268278 0.335 2.146 13.081 -0.2137 -0.1822 0.0663 32460TIP3 H168279 0.282 2.078 13.123 0.4270 -1.4640 -1.1311 32460TIP3 H268280 0.307 2.147 12.990 1.2200 -0.3255 -0.4125 32461TIP3 OH268281 4.217 2.459 14.154 -0.0514 0.2770 -0.1744 32461TIP3 H168282 4.167 2.539 14.141 -0.0859 0.3468 0.3678 32461TIP3 H268283 4.152 2.391 14.165 -0.0718 0.5341 1.6028 32462TIP3 OH268284 11.937 7.470 1.195 0.1910 0.2283 0.7372 32462TIP3 H168285 11.949 7.399 1.132 -1.7564 -0.7491 1.3871 32462TIP3 H268286 11.871 7.527 1.154 -0.4542 0.0410 1.4990 32463TIP3 OH268287 10.606 8.353 1.756 -0.0555 -0.3440 0.2651 32463TIP3 H168288 10.569 8.348 1.844 0.6045 -4.4659 0.5438 32463TIP3 H268289 10.682 8.295 1.760 0.4674 -0.0175 -2.8278 32464TIP3 OH268290 4.724 1.538 0.524 0.1527 0.3273 0.3871 32464TIP3 H168291 4.673 1.516 0.603 -1.4963 -1.2074 -1.0065 32464TIP3 H268292 4.710 1.631 0.511 -3.5152 -0.2029 -0.6092 32465TIP3 OH268293 2.271 3.994 1.156 -0.1893 0.1289 0.4162 32465TIP3 H168294 2.310 3.907 1.147 -1.0185 -0.1343 -0.8499 32465TIP3 H268295 2.310 4.046 1.086 -1.3680 0.1278 -0.2581 32466TIP3 OH268296 3.756 9.893 1.286 0.0509 -0.0061 -0.0652 32466TIP3 H168297 3.683 9.945 1.253 -1.0638 -1.1627 0.5148 32466TIP3 H268298 3.746 9.895 1.381 0.1164 -1.0905 -0.0272 32467TIP3 OH268299 10.614 5.777 0.782 -0.0760 0.2504 -0.0633 32467TIP3 H168300 10.684 5.745 0.725 -1.5888 -0.2208 -1.7739 32467TIP3 H268301 10.628 5.872 0.785 0.9099 0.1137 0.0296 32468TIP3 OH268302 6.869 5.218 10.626 0.6947 0.4724 0.3881 32468TIP3 H168303 6.905 5.210 10.538 -1.4158 1.6065 -0.6424 32468TIP3 H268304 6.945 5.213 10.684 2.1394 -0.1859 -1.4842 32469TIP3 OH268305 7.217 0.675 0.088 -0.0862 -0.4168 0.0798 32469TIP3 H168306 7.240 0.590 0.125 1.3589 0.1663 0.5755 32469TIP3 H268307 7.230 0.666 15.455 0.2855 -0.6680 0.1570 32470TIP3 OH268308 11.953 6.246 1.740 0.1967 0.0834 -0.0723 32470TIP3 H168309 12.026 6.250 1.678 -0.5415 0.2175 -0.9617 32470TIP3 H268310 11.986 6.288 1.819 0.4183 2.0273 -1.1430 32471TIP3 OH268311 9.905 9.164 13.583 0.3281 -0.6398 -0.3701 32471TIP3 H168312 9.953 9.087 13.550 0.9310 -1.0139 1.2907 32471TIP3 H268313 9.813 9.143 13.566 0.4551 -1.9047 0.3487 32472TIP3 OH268314 9.182 9.629 5.889 -0.2909 0.4860 0.1045 32472TIP3 H168315 9.189 9.634 5.984 1.8699 2.6792 -0.0730 32472TIP3 H268316 9.235 9.552 5.866 -0.8738 -0.0933 0.6377 32473TIP3 OH268317 10.245 6.848 0.809 0.2158 0.1020 0.0687 32473TIP3 H168318 10.321 6.905 0.822 -0.2745 0.8129 -0.1653 32473TIP3 H268319 10.187 6.869 0.882 0.0898 -0.1990 0.0561 32474TIP3 OH268320 7.244 2.641 0.892 -0.6444 0.5585 0.1805 32474TIP3 H168321 7.193 2.560 0.878 -1.4004 0.8107 1.3169 32474TIP3 H268322 7.304 2.619 0.963 0.3191 0.4991 -0.6432 32475TIP3 OH268323 2.082 4.681 15.313 -1.1520 -0.1740 0.4103 32475TIP3 H168324 2.123 4.636 15.387 -1.2268 -0.9705 -0.0104 32475TIP3 H268325 2.075 4.772 15.340 2.3435 0.3586 -0.0796 32476TIP3 OH268326 11.259 9.457 3.836 0.2641 -0.6861 0.9741 32476TIP3 H168327 11.210 9.414 3.905 -0.9314 0.4414 0.8786 32476TIP3 H268328 11.244 9.551 3.851 -0.5178 -0.4119 -1.1118 32477TIP3 OH268329 8.790 9.869 13.987 -0.5519 0.0754 -0.4060 32477TIP3 H168330 8.703 9.831 13.979 -0.2852 -0.8295 0.7076 32477TIP3 H268331 8.850 9.800 13.959 -0.0883 -0.1853 1.1062 32478TIP3 OH268332 5.893 5.941 15.184 0.1748 -0.3363 -0.1450 32478TIP3 H168333 5.968 5.970 15.235 -1.1982 1.9478 0.7785 32478TIP3 H268334 5.894 5.997 15.106 -0.2054 -0.7244 -0.4340 32479TIP3 OH268335 8.841 11.356 12.172 0.0678 -0.0506 -0.0540 32479TIP3 H168336 8.857 11.279 12.118 -1.4266 0.1723 -0.8631 32479TIP3 H268337 8.778 11.408 12.122 -1.3463 0.1982 1.8515 32480TIP3 OH268338 11.870 9.390 2.629 -0.1290 0.4376 0.5174 32480TIP3 H168339 11.857 9.484 2.645 -0.8044 0.1745 1.6761 32480TIP3 H268340 11.784 9.351 2.647 0.5881 -0.6122 1.9234 32481TIP3 OH268341 2.039 6.933 12.023 -0.3727 0.3354 -0.4712 32481TIP3 H168342 2.001 6.878 11.955 0.3583 -0.1751 -0.4703 32481TIP3 H268343 2.094 6.875 12.074 -1.0048 0.6887 0.6493 32482TIP3 OH268344 10.858 8.248 14.111 -0.2714 -0.2119 0.1656 32482TIP3 H168345 10.784 8.239 14.171 -1.7396 -1.0890 -1.6720 32482TIP3 H268346 10.826 8.307 14.043 -0.2366 -2.5067 -1.9678 32483TIP3 OH268347 9.237 1.227 12.016 0.2771 -0.3784 0.0262 32483TIP3 H168348 9.204 1.147 11.975 -1.7870 -0.0101 0.8525 32483TIP3 H268349 9.245 1.290 11.944 0.3799 -0.8542 -0.3799 32484TIP3 OH268350 2.441 8.229 5.385 -0.4435 0.2367 -0.5390 32484TIP3 H168351 2.415 8.143 5.419 0.5195 -0.2793 -1.0534 32484TIP3 H268352 2.532 8.239 5.413 -0.1144 0.4816 -1.6438 32485TIP3 OH268353 2.667 11.896 13.570 0.0445 -0.6393 -0.0799 32485TIP3 H168354 2.611 11.973 13.566 0.3646 -0.4600 -2.0625 32485TIP3 H268355 2.756 11.931 13.575 0.1331 -0.9102 0.3767 32486TIP3 OH268356 11.741 2.992 2.360 0.3045 -0.5118 0.5341 32486TIP3 H168357 11.764 3.037 2.442 -1.5585 0.1980 0.7308 32486TIP3 H268358 11.771 3.051 2.291 -0.8082 0.3716 0.7754 32487TIP3 OH268359 2.918 2.385 10.442 -0.4993 0.5388 -0.6744 32487TIP3 H168360 2.991 2.365 10.500 -1.7266 -1.0348 0.4169 32487TIP3 H268361 2.854 2.428 10.499 -0.5249 1.7497 -1.5733 32488TIP3 OH268362 9.922 0.477 2.324 0.4966 0.2249 0.0376 32488TIP3 H168363 9.884 0.439 2.245 0.0659 0.5746 0.0753 32488TIP3 H268364 10.016 0.463 2.314 0.6982 2.3185 -1.6695 32489TIP3 OH268365 8.744 5.143 3.061 -0.2552 -0.2533 0.8562 32489TIP3 H168366 8.804 5.137 2.987 -0.9184 -0.6412 0.3278 32489TIP3 H268367 8.761 5.229 3.099 -0.5181 0.3370 -0.3024 32490TIP3 OH268368 0.830 9.577 2.609 0.1518 -0.3601 -0.2486 32490TIP3 H168369 0.919 9.600 2.637 1.1724 -1.7750 -2.0791 32490TIP3 H268370 0.840 9.553 2.517 -2.2597 -0.0203 -0.6506 32491TIP3 OH268371 1.278 1.004 4.070 0.5260 0.3251 0.4043 32491TIP3 H168372 1.228 1.078 4.105 2.1263 1.0228 1.3030 32491TIP3 H268373 1.355 0.997 4.126 0.1278 -2.4616 0.7397 32492TIP3 OH268374 2.959 5.369 15.043 0.5061 -0.3032 -0.0896 32492TIP3 H168375 2.903 5.295 15.068 -1.0457 0.4521 -1.1733 32492TIP3 H268376 2.911 5.446 15.074 1.7308 0.3078 0.3438 32493TIP3 OH268377 4.889 3.624 3.403 -0.0282 0.2079 0.2237 32493TIP3 H168378 4.904 3.540 3.445 1.1451 1.2543 2.0269 32493TIP3 H268379 4.968 3.640 3.351 0.1199 0.5620 0.5519 32494TIP3 OH268380 1.786 6.679 11.348 -0.5245 -0.0279 0.1660 32494TIP3 H168381 1.719 6.635 11.294 2.3054 -3.1011 -1.1698 32494TIP3 H268382 1.861 6.620 11.346 1.0156 1.4050 4.7438 32495TIP3 OH268383 3.981 5.973 14.832 0.6224 0.3663 -0.1338 32495TIP3 H168384 3.964 5.953 14.925 -1.6755 1.0635 -0.3308 32495TIP3 H268385 3.966 5.890 14.787 1.4621 0.0921 0.0807 32496TIP3 OH268386 9.420 11.054 12.227 0.1524 -0.5846 0.2556 32496TIP3 H168387 9.430 11.004 12.308 1.0034 1.5368 1.5272 32496TIP3 H268388 9.459 11.139 12.246 -0.3930 0.2732 -2.1295 32497TIP3 OH268389 3.590 11.895 1.473 0.4057 0.5801 -0.4187 32497TIP3 H168390 3.664 11.955 1.480 1.3526 -0.6624 0.7982 32497TIP3 H268391 3.578 11.860 1.561 -0.9158 -0.1037 -0.8317 32498TIP3 OH268392 9.834 0.766 4.239 0.1895 0.4494 -0.0442 32498TIP3 H168393 9.741 0.762 4.261 -0.1226 1.9933 -0.9236 32498TIP3 H268394 9.845 0.698 4.173 -0.6653 1.2015 -0.9993 32499TIP3 OH268395 12.073 8.059 11.276 -0.0466 0.0407 0.3756 32499TIP3 H168396 12.048 7.976 11.317 0.1389 -1.5922 -2.5923 32499TIP3 H268397 0.045 8.055 11.272 0.0092 0.7443 0.8208 32500TIP3 OH268398 1.280 11.749 5.435 -0.3430 0.2429 -0.5568 32500TIP3 H168399 1.213 11.723 5.498 -1.3693 -1.3061 -2.2089 32500TIP3 H268400 1.282 11.845 5.441 -0.0854 0.1286 2.0873 32501TIP3 OH268401 9.998 3.091 15.292 -0.9859 0.0330 -0.1480 32501TIP3 H168402 9.908 3.063 15.309 -1.6469 2.7408 1.2915 32501TIP3 H268403 10.020 3.147 15.366 1.3822 0.6047 -1.2115 32502TIP3 OH268404 6.222 10.435 11.101 1.1700 -0.4613 -1.1309 32502TIP3 H168405 6.195 10.358 11.151 -1.8476 1.3052 0.2238 32502TIP3 H268406 6.156 10.444 11.033 0.1292 2.0526 0.0951 32503TIP3 OH268407 10.579 2.359 0.928 -0.1190 -0.1535 -0.3942 32503TIP3 H168408 10.607 2.384 0.840 -0.1713 -1.5791 -0.8384 32503TIP3 H268409 10.548 2.269 0.919 0.8370 -0.6977 1.2855 32504TIP3 OH268410 3.085 10.718 14.512 -0.0507 0.3837 0.2583 32504TIP3 H168411 2.992 10.736 14.523 -0.9252 -0.6637 -3.9493 32504TIP3 H268412 3.090 10.623 14.503 0.9885 0.6158 -2.1659 32505TIP3 OH268413 8.672 4.122 4.381 0.2737 -0.2905 0.3721 32505TIP3 H168414 8.737 4.106 4.313 0.4075 2.8171 -0.4088 32505TIP3 H268415 8.711 4.192 4.435 -2.1466 1.3909 0.1162 32506TIP3 OH268416 7.510 0.401 0.794 -0.5111 0.3956 0.1137 32506TIP3 H168417 7.515 0.333 0.861 -2.4800 -1.1734 -1.2164 32506TIP3 H268418 7.601 0.422 0.775 0.1796 -1.6926 0.7895 32507TIP3 OH268419 11.378 5.118 12.400 0.1399 -0.3698 0.2205 32507TIP3 H168420 11.384 5.212 12.382 2.6379 -0.5790 -0.4548 32507TIP3 H268421 11.448 5.102 12.464 -0.4204 -1.7445 0.5143 32508TIP3 OH268422 6.948 0.868 4.308 -0.0927 -0.0749 0.1259 32508TIP3 H168423 6.981 0.955 4.331 -2.5448 1.1554 -0.6814 32508TIP3 H268424 6.853 0.875 4.318 -0.3420 -2.8019 0.3885 32509TIP3 OH268425 4.575 10.894 13.372 -0.1063 -0.0261 0.4617 32509TIP3 H168426 4.566 10.870 13.464 -1.5461 2.2931 1.0094 32509TIP3 H268427 4.624 10.977 13.373 -1.3076 0.7554 -0.6892 32510TIP3 OH268428 7.703 4.665 0.023 -0.0816 0.2570 0.1757 32510TIP3 H168429 7.704 4.623 0.109 0.0258 0.2856 0.1882 32510TIP3 H268430 7.616 4.643 15.448 0.0591 -0.1729 0.0838 32511TIP3 OH268431 10.972 11.379 10.212 -0.2637 0.1495 0.6708 32511TIP3 H168432 10.915 11.303 10.224 -0.2339 -0.1357 -0.8217 32511TIP3 H268433 10.924 11.435 10.151 0.9530 -0.0042 -0.4625 32512TIP3 OH268434 9.189 1.310 2.922 -0.8211 -0.5924 1.0749 32512TIP3 H168435 9.243 1.345 2.992 -1.4251 -0.6841 1.6020 32512TIP3 H268436 9.123 1.257 2.967 -1.5805 -0.1748 0.4831 32513TIP3 OH268437 6.204 6.115 11.206 0.6905 0.3166 0.7577 32513TIP3 H168438 6.270 6.125 11.137 -0.7555 1.2823 -0.5696 32513TIP3 H268439 6.152 6.039 11.179 2.0116 -1.3179 2.5245 32514TIP3 OH268440 4.560 1.828 3.484 -0.2789 0.6857 0.4936 32514TIP3 H168441 4.467 1.818 3.466 0.1705 -0.2949 -1.6707 32514TIP3 H268442 4.573 1.922 3.495 -1.3926 0.9066 -0.0168 32515TIP3 OH268443 3.916 9.700 4.412 -0.0732 0.0633 -0.5239 32515TIP3 H168444 3.879 9.752 4.483 2.0463 -0.3910 1.0141 32515TIP3 H268445 3.918 9.611 4.445 3.3381 0.2035 0.0277 32516TIP3 OH268446 8.034 1.847 10.864 -0.3854 -0.0304 -0.6822 32516TIP3 H168447 7.959 1.850 10.924 0.8805 0.6679 0.9273 32516TIP3 H268448 7.996 1.864 10.778 -1.9007 1.9347 0.2895 32517TIP3 OH268449 0.936 10.243 9.644 0.9018 0.1071 0.1955 32517TIP3 H168450 1.018 10.200 9.620 0.1544 -0.2722 -1.9286 32517TIP3 H268451 0.940 10.253 9.739 3.7658 0.8502 0.0846 32518TIP3 OH268452 11.411 8.108 12.914 0.3394 0.0871 -0.2682 32518TIP3 H168453 11.416 8.043 12.845 0.7260 0.3983 -0.5376 32518TIP3 H268454 11.403 8.058 12.995 0.3396 -0.2838 -0.4992 32519TIP3 OH268455 9.431 9.680 15.038 0.3973 -0.6631 0.0222 32519TIP3 H168456 9.449 9.669 14.944 -0.3107 -0.1487 -0.1777 32519TIP3 H268457 9.507 9.729 15.071 0.3298 -0.2514 -0.4204 32520TIP3 OH268458 2.650 11.406 1.625 0.0542 -0.5535 -0.4962 32520TIP3 H168459 2.643 11.496 1.595 0.1652 -0.8943 -1.5982 32520TIP3 H268460 2.741 11.383 1.611 -0.1271 -1.0564 -0.8760 32521TIP3 OH268461 3.299 7.812 14.429 0.1967 0.3336 -0.2796 32521TIP3 H168462 3.385 7.845 14.403 0.8260 -1.2237 -0.2651 32521TIP3 H268463 3.239 7.884 14.411 1.3050 0.9774 -1.5540 32522TIP3 OH268464 10.724 3.808 13.969 0.4319 0.4454 -0.1660 32522TIP3 H168465 10.800 3.765 13.929 0.1175 -0.6344 0.3630 32522TIP3 H268466 10.685 3.858 13.897 0.5555 -0.5236 -0.9224 32523TIP3 OH268467 11.399 10.900 3.500 -0.0566 0.3325 0.2858 32523TIP3 H168468 11.359 10.970 3.552 -2.5961 -0.9298 0.1756 32523TIP3 H268469 11.435 10.944 3.423 -1.5746 1.5279 0.2336 32524TIP3 OH268470 9.442 6.261 0.047 0.3041 0.0056 -0.2565 32524TIP3 H168471 9.365 6.291 0.096 -0.2102 -1.4137 -0.1604 32524TIP3 H268472 9.496 6.340 0.036 -0.3790 0.6885 1.1045 32525TIP3 OH268473 2.821 1.795 1.770 0.4196 -0.1520 -0.0965 32525TIP3 H168474 2.882 1.814 1.698 -0.0248 -0.7753 -0.6439 32525TIP3 H268475 2.738 1.834 1.743 0.0076 -1.1788 -0.3559 32526TIP3 OH268476 8.904 11.415 14.187 -0.2770 -0.4068 -0.3251 32526TIP3 H168477 8.884 11.477 14.258 -2.5531 -2.5245 1.0549 32526TIP3 H268478 8.831 11.425 14.126 0.7647 0.1352 -1.5251 32527TIP3 OH268479 8.448 11.235 0.230 0.1939 -0.4620 -0.0392 32527TIP3 H168480 8.441 11.204 0.140 0.7050 -2.3422 0.5167 32527TIP3 H268481 8.516 11.180 0.269 -1.8657 -1.6101 2.2288 32528TIP3 OH268482 4.327 11.445 8.972 -0.5350 -0.5971 0.2506 32528TIP3 H168483 4.301 11.478 9.058 -1.1827 1.4022 -0.6395 32528TIP3 H268484 4.396 11.505 8.943 0.5846 -2.0039 -0.1167 32529TIP3 OH268485 2.070 7.635 2.971 0.0038 0.2161 -0.5581 32529TIP3 H168486 2.161 7.611 2.950 0.0852 0.8485 -0.9753 32529TIP3 H268487 2.029 7.554 2.999 0.2932 -0.3759 -1.7992 32530TIP3 OH268488 8.301 11.728 3.917 0.9637 0.1986 -0.0805 32530TIP3 H168489 8.274 11.643 3.952 -2.4867 0.3856 -1.8332 32530TIP3 H268490 8.309 11.714 3.823 -3.2988 2.3659 -1.0068 32531TIP3 OH268491 6.581 1.883 3.132 0.3770 -0.0677 -0.4682 32531TIP3 H168492 6.519 1.889 3.205 1.7328 0.5586 0.6686 32531TIP3 H268493 6.572 1.967 3.087 2.0534 1.0433 1.1282 32532TIP3 OH268494 7.649 0.884 13.002 1.1496 0.4863 0.3411 32532TIP3 H168495 7.738 0.857 13.025 1.7231 2.5380 0.7537 32532TIP3 H268496 7.642 0.864 12.909 2.6327 1.6772 -0.0734 32533TIP3 OH268497 0.354 4.328 14.893 -0.0885 0.1540 0.1771 32533TIP3 H168498 0.359 4.423 14.886 -0.2094 0.2298 1.0261 32533TIP3 H268499 0.369 4.310 14.986 -1.2196 -0.5808 0.2377 32534TIP3 OH268500 8.861 4.331 3.287 0.7112 0.1675 -0.4192 32534TIP3 H168501 8.801 4.394 3.329 -1.2190 -1.5994 -0.3443 32534TIP3 H268502 8.902 4.381 3.216 -0.0771 1.7453 0.1774 32535TIP3 OH268503 11.057 0.134 4.931 0.1581 0.6217 -0.3269 32535TIP3 H168504 11.138 0.182 4.916 -0.3226 1.4141 -0.4417 32535TIP3 H268505 11.030 0.159 5.020 1.2686 -1.4985 0.6932 32536TIP3 OH268506 7.467 3.031 13.561 0.4128 0.3353 0.5526 32536TIP3 H168507 7.547 2.992 13.596 0.4357 1.0649 1.3271 32536TIP3 H268508 7.498 3.108 13.513 0.5505 -1.3709 -2.3709 32537TIP3 OH268509 0.415 4.312 3.639 0.1832 -0.0430 0.1313 32537TIP3 H168510 0.428 4.368 3.563 0.2585 1.7450 1.4091 32537TIP3 H268511 0.447 4.226 3.611 -1.1555 0.1655 -2.3125 32538TIP3 OH268512 8.922 8.398 3.310 -0.1273 0.0061 -0.3416 32538TIP3 H168513 8.858 8.439 3.253 -3.1499 -1.9420 1.3405 32538TIP3 H268514 8.940 8.313 3.268 -0.5853 -0.4603 0.3726 32539TIP3 OH268515 10.329 7.080 2.946 -0.8643 -0.7361 -0.1332 32539TIP3 H168516 10.247 7.052 2.906 -1.0797 0.0770 -0.2837 32539TIP3 H268517 10.366 7.000 2.984 -2.6905 -0.7779 1.6961 32540TIP3 OH268518 10.027 9.755 13.831 -0.1068 -0.3335 0.4549 32540TIP3 H168519 9.933 9.741 13.840 0.0134 -0.6973 1.2320 32540TIP3 H268520 10.036 9.849 13.812 -0.6502 -0.4000 -0.1505 32541TIP3 OH268521 11.516 9.215 3.412 -0.0707 0.1809 -0.0126 32541TIP3 H168522 11.478 9.296 3.376 0.1986 -0.1532 -1.1078 32541TIP3 H268523 11.450 9.148 3.393 0.2654 -0.0782 -0.2783 32542TIP3 OH268524 10.639 5.430 3.566 -0.3502 0.3058 -0.0647 32542TIP3 H168525 10.672 5.355 3.516 0.1055 -0.3696 1.1998 32542TIP3 H268526 10.546 5.433 3.546 -0.3472 -0.5045 -0.2549 32543TIP3 OH268527 2.258 9.463 2.132 0.2166 0.1772 -0.1262 32543TIP3 H168528 2.180 9.487 2.082 -1.4448 -2.8774 0.7226 32543TIP3 H268529 2.260 9.526 2.204 -1.8097 0.0256 0.1217 32544TIP3 OH268530 2.904 0.477 2.033 -0.2989 0.1267 -0.2409 32544TIP3 H168531 2.967 0.437 2.094 -0.7714 1.1319 0.9544 32544TIP3 H268532 2.949 0.555 2.000 -1.6878 2.3238 2.5681 32545TIP3 OH268533 5.211 2.677 3.186 -0.3261 0.6368 0.7329 32545TIP3 H168534 5.277 2.711 3.126 0.4552 1.1623 1.8688 32545TIP3 H268535 5.211 2.738 3.259 -2.1433 0.6941 0.7298 32546TIP3 OH268536 6.961 10.566 1.894 -0.2692 -0.0275 -0.0498 32546TIP3 H168537 6.960 10.549 1.988 -1.6328 0.5051 0.0570 32546TIP3 H268538 6.978 10.660 1.887 -1.4195 0.1834 -0.2577 32547TIP3 OH268539 7.148 3.397 11.586 -0.1444 -0.2964 0.6392 32547TIP3 H168540 7.109 3.315 11.617 -3.4059 0.6601 -0.5107 32547TIP3 H268541 7.202 3.370 11.511 0.8555 -1.6246 1.7856 32548TIP3 OH268542 6.690 5.080 1.280 -0.7918 0.3806 0.0545 32548TIP3 H168543 6.698 5.175 1.292 0.2090 0.0634 2.4780 32548TIP3 H268544 6.759 5.058 1.217 -0.2312 1.1134 0.3965 32549TIP3 OH268545 0.166 1.603 13.175 0.7295 0.3431 -0.0056 32549TIP3 H168546 0.206 1.548 13.243 -0.1469 0.0052 0.2552 32549TIP3 H268547 0.195 1.692 13.197 1.4563 0.0889 0.0817 32550TIP3 OH268548 10.082 9.120 11.424 -0.0447 0.3762 0.1270 32550TIP3 H168549 10.122 9.208 11.425 2.1038 -0.5379 -0.0697 32550TIP3 H268550 10.137 9.068 11.482 -0.2036 -1.2847 -1.1497 32551TIP3 OH268551 9.536 10.914 13.360 0.0901 -0.0755 0.0745 32551TIP3 H168552 9.565 10.872 13.441 -2.2976 -2.5977 -0.2301 32551TIP3 H268553 9.472 10.979 13.389 -0.8401 -1.0476 0.2655 32552TIP3 OH268554 9.021 2.532 0.679 0.6294 0.3624 -1.4885 32552TIP3 H168555 9.087 2.565 0.739 -0.6085 -1.5193 1.0727 32552TIP3 H268556 8.955 2.601 0.675 0.6292 0.4304 -0.4795 32553TIP3 OH268557 8.877 4.131 14.963 0.1234 -0.4240 -0.5047 32553TIP3 H168558 8.836 4.090 14.886 -0.7551 0.4504 -0.5264 32553TIP3 H268559 8.950 4.073 14.985 0.4095 -0.6992 -2.0075 32554TIP3 OH268560 6.056 3.660 14.583 -0.6187 0.7066 -0.3021 32554TIP3 H168561 6.063 3.679 14.490 -1.9580 1.7050 -0.2253 32554TIP3 H268562 5.983 3.599 14.590 -2.6746 3.1005 0.3382 32555TIP3 OH268563 1.554 9.144 11.278 0.4009 0.0311 0.2625 32555TIP3 H168564 1.585 9.113 11.193 -0.3528 0.8815 -0.3414 32555TIP3 H268565 1.634 9.163 11.327 0.8881 2.0100 -1.1994 32556TIP3 OH268566 7.423 10.336 1.294 -0.2562 0.5304 0.6610 32556TIP3 H168567 7.512 10.317 1.323 -0.7464 -0.2952 1.6858 32556TIP3 H268568 7.405 10.269 1.227 -0.6108 -0.2356 1.5032 32557TIP3 OH268569 10.313 4.729 9.915 -0.0444 -0.3900 0.1044 32557TIP3 H168570 10.247 4.776 9.864 -1.0859 -1.0589 0.7831 32557TIP3 H268571 10.388 4.720 9.856 -0.4018 0.7573 -0.5415 32558TIP3 OH268572 10.703 11.530 12.820 -0.0079 -0.4313 0.1415 32558TIP3 H168573 10.715 11.503 12.911 -3.9934 -0.5588 0.8026 32558TIP3 H268574 10.641 11.602 12.825 0.3822 0.1578 -2.4614 32559TIP3 OH268575 11.768 6.038 5.236 -0.8812 0.3641 -0.2156 32559TIP3 H168576 11.714 5.972 5.279 0.3143 0.5777 1.7274 32559TIP3 H268577 11.844 5.990 5.204 -0.0709 0.7080 1.0918 32560TIP3 OH268578 3.465 0.571 12.747 -0.2915 0.1130 -0.0046 32560TIP3 H168579 3.450 0.522 12.666 0.0457 0.3214 -0.1946 32560TIP3 H268580 3.499 0.656 12.718 0.7247 -0.1473 0.3875 32561TIP3 OH268581 8.859 7.432 11.755 0.0817 -0.0859 -0.4115 32561TIP3 H168582 8.832 7.511 11.707 -0.5184 -1.6084 -2.7462 32561TIP3 H268583 8.784 7.412 11.811 0.3418 1.1128 0.3941 32562TIP3 OH268584 6.654 11.650 11.283 -0.2078 -0.2854 0.6214 32562TIP3 H168585 6.590 11.586 11.314 -0.3496 0.5233 2.0862 32562TIP3 H268586 6.606 11.733 11.282 0.5151 0.1410 0.6684 32563TIP3 OH268587 1.178 5.383 4.474 -0.2979 -0.2376 -0.0775 32563TIP3 H168588 1.103 5.440 4.457 -0.9728 -1.3094 -0.9104 32563TIP3 H268589 1.198 5.345 4.388 -0.8708 -2.3972 0.6874 32564TIP3 OH268590 3.971 4.606 11.269 -0.2242 0.4222 -0.1894 32564TIP3 H168591 3.949 4.550 11.344 1.4296 1.1387 0.8952 32564TIP3 H268592 4.060 4.637 11.288 0.5270 0.0849 -2.7916 32565TIP3 OH268593 3.421 12.065 14.956 -0.3806 0.3186 -0.4412 32565TIP3 H168594 3.457 12.040 14.871 0.0140 1.7860 -0.7285 32565TIP3 H268595 3.369 11.989 14.983 1.2190 -1.0414 -0.9707 32566TIP3 OH268596 12.024 4.459 2.728 -0.0561 0.1028 -0.0628 32566TIP3 H168597 12.082 4.430 2.657 1.3280 0.4322 0.8987 32566TIP3 H268598 12.018 4.554 2.716 -0.6295 0.0405 -0.3117 32567TIP3 OH268599 1.158 8.094 1.935 0.3037 -0.5004 -0.0700 32567TIP3 H168600 1.212 8.119 2.010 -1.2568 -0.0256 0.9438 32567TIP3 H268601 1.217 8.044 1.879 1.7534 -0.1071 1.0398 32568TIP3 OH268602 5.121 10.593 12.685 -0.3759 0.9027 0.6834 32568TIP3 H168603 5.182 10.571 12.615 0.2429 1.4663 1.0285 32568TIP3 H268604 5.115 10.513 12.737 -2.2175 -0.0989 -0.9612 32569TIP3 OH268605 3.840 5.725 13.910 -0.0689 -0.1369 -0.2093 32569TIP3 H168606 3.812 5.643 13.869 1.3864 -0.7901 0.0573 32569TIP3 H268607 3.935 5.719 13.915 0.1706 2.0027 -1.0688 32570TIP3 OH268608 8.063 10.621 3.600 -0.2400 0.8027 -0.3260 32570TIP3 H168609 7.973 10.646 3.581 0.2230 1.8656 -1.2644 32570TIP3 H268610 8.061 10.526 3.609 -1.3001 0.7241 -1.2357 32571TIP3 OH268611 1.128 1.335 3.980 -0.2101 -0.0019 0.0520 32571TIP3 H168612 1.065 1.406 3.970 0.4772 0.4891 -1.1290 32571TIP3 H268613 1.196 1.355 3.915 0.6789 -1.0126 0.6419 32572TIP3 OH268614 6.210 10.640 0.682 -0.1984 0.5839 -0.2891 32572TIP3 H168615 6.276 10.612 0.617 -0.2403 0.5922 -0.3353 32572TIP3 H268616 6.251 10.714 0.726 -0.1149 0.4943 -0.2145 32573TIP3 OH268617 9.722 0.712 11.881 0.4062 0.0868 -0.2275 32573TIP3 H168618 9.637 0.731 11.844 -0.0896 2.6281 1.8799 32573TIP3 H268619 9.782 0.773 11.837 0.8169 -0.4814 -0.4704 32574TIP3 OH268620 2.598 6.079 11.022 -0.6847 0.2918 -0.2248 32574TIP3 H168621 2.692 6.097 11.016 -0.6361 0.1032 -0.0515 32574TIP3 H268622 2.556 6.165 11.017 -0.4156 0.5797 1.5547 32575TIP3 OH268623 8.048 0.089 4.323 -0.3157 -0.2557 0.4130 32575TIP3 H168624 8.049 0.039 4.241 -0.6632 -0.3136 0.4408 32575TIP3 H268625 7.978 0.154 4.310 -2.1182 -1.8726 1.6047 32576TIP3 OH268626 0.232 2.401 0.982 -0.1803 0.4775 0.6632 32576TIP3 H168627 0.256 2.328 0.924 0.4462 0.8898 0.3908 32576TIP3 H268628 0.304 2.407 1.044 -0.0074 1.1396 0.4107 32577TIP3 OH268629 11.661 4.544 3.504 -0.5172 -0.0048 -0.0697 32577TIP3 H168630 11.681 4.571 3.594 0.6705 1.7314 -0.8043 32577TIP3 H268631 11.578 4.589 3.484 -0.7719 -0.3764 0.1267 32578TIP3 OH268632 6.050 4.296 1.768 0.0614 -0.1956 -0.2665 32578TIP3 H168633 5.960 4.311 1.796 0.5911 2.6933 0.1487 32578TIP3 H268634 6.058 4.200 1.765 -2.3194 -0.5636 1.8517 32579TIP3 OH268635 3.402 10.864 9.629 -0.0006 -0.0694 -0.0980 32579TIP3 H168636 3.404 10.804 9.703 -1.0376 0.7281 0.6213 32579TIP3 H268637 3.312 10.896 9.628 0.2164 0.5361 -1.2191 32580TIP3 OH268638 4.550 12.098 12.938 0.3308 0.4488 -0.0646 32580TIP3 H168639 4.495 12.109 13.015 -0.8254 -2.2314 -0.3874 32580TIP3 H268640 4.488 12.090 12.865 1.1573 -1.2177 -0.6358 32581TIP3 OH268641 11.332 1.992 13.755 0.6103 0.1872 0.5276 32581TIP3 H168642 11.244 1.958 13.740 0.9229 -1.0804 1.3714 32581TIP3 H268643 11.327 2.035 13.840 0.7782 0.2062 0.5282 32582TIP3 OH268644 6.134 5.479 3.056 0.3264 0.1723 -0.0331 32582TIP3 H168645 6.118 5.551 2.995 -1.2971 1.1409 1.4401 32582TIP3 H268646 6.213 5.504 3.102 -0.7396 1.5784 1.1446 32583TIP3 OH268647 11.478 10.605 2.367 -0.0434 -0.4115 0.7528 32583TIP3 H168648 11.500 10.530 2.310 -0.3241 -0.2013 0.3621 32583TIP3 H268649 11.474 10.568 2.455 -0.9408 -1.0215 0.4726 32584TIP3 OH268650 1.207 4.852 13.695 0.0121 -0.4165 0.2642 32584TIP3 H168651 1.247 4.895 13.771 -1.6042 2.9067 -0.5908 32584TIP3 H268652 1.119 4.829 13.724 -0.5352 0.6632 -0.4587 32585TIP3 OH268653 1.955 11.084 0.102 0.1144 0.4905 0.7027 32585TIP3 H168654 1.923 11.140 0.173 -1.4615 0.2036 0.2587 32585TIP3 H268655 1.905 11.003 0.111 1.7038 -0.5195 0.7637 32586TIP3 OH268656 0.411 4.219 1.994 0.2259 0.0284 0.1361 32586TIP3 H168657 0.324 4.183 2.006 -0.2786 1.1887 0.1030 32586TIP3 H268658 0.462 4.187 2.068 -0.3912 -0.1724 0.4748 32587TIP3 OH268659 1.929 2.284 2.747 -0.4084 -0.2137 0.1141 32587TIP3 H168660 1.914 2.361 2.802 -0.9091 -1.2280 1.4817 32587TIP3 H268661 1.921 2.210 2.808 2.2688 -1.2711 -0.6862 32588TIP3 OH268662 2.177 11.117 10.186 -0.7744 0.2553 -0.2366 32588TIP3 H168663 2.089 11.132 10.152 -2.4193 -0.1825 3.3116 32588TIP3 H268664 2.182 11.175 10.263 1.1591 -1.3384 0.9228 32589TIP3 OH268665 8.316 11.174 13.581 -0.0537 -0.2140 -0.0331 32589TIP3 H168666 8.345 11.240 13.644 0.8506 0.8445 -1.4977 32589TIP3 H268667 8.360 11.094 13.609 -1.6485 -0.4247 2.1375 32590TIP3 OH268668 3.457 11.194 3.928 0.2338 0.1261 -0.3638 32590TIP3 H168669 3.511 11.264 3.965 -0.4381 -0.6643 2.3473 32590TIP3 H268670 3.513 11.116 3.934 -1.0833 -0.7292 2.6169 32591TIP3 OH268671 10.051 5.465 0.616 -0.1067 0.1265 -0.1102 32591TIP3 H168672 10.129 5.505 0.578 0.3432 1.1641 1.7617 32591TIP3 H268673 10.005 5.538 0.658 -1.3486 -0.7125 0.0446 32592TIP3 OH268674 1.511 1.767 13.223 -0.1935 -0.1672 -0.1301 32592TIP3 H168675 1.581 1.701 13.226 0.3479 0.3951 0.0017 32592TIP3 H268676 1.438 1.723 13.180 0.1787 -0.8298 -0.1015 32593TIP3 OH268677 7.370 2.472 0.668 0.1760 -0.3340 0.2629 32593TIP3 H168678 7.440 2.455 0.731 1.1678 0.1706 -0.6841 32593TIP3 H268679 7.361 2.567 0.667 0.4201 -0.3186 -0.6321 32594TIP3 OH268680 1.262 6.564 10.968 -0.6846 0.5769 0.2674 32594TIP3 H168681 1.279 6.612 11.049 0.8373 0.2965 0.1430 32594TIP3 H268682 1.348 6.555 10.927 -1.0783 -1.3623 -0.2090 32595TIP3 OH268683 0.299 1.856 2.997 -0.4836 0.0835 -0.0658 32595TIP3 H168684 0.363 1.897 3.056 0.0002 -1.7079 0.7265 32595TIP3 H268685 0.334 1.874 2.909 0.1281 0.6871 0.2866 32596TIP3 OH268686 0.634 8.911 15.094 -0.0832 -0.6026 -0.1867 32596TIP3 H168687 0.633 8.895 15.000 -2.4000 -0.7797 -0.1812 32596TIP3 H268688 0.551 8.956 15.112 -0.4950 -2.0836 1.9990 32597TIP3 OH268689 6.572 0.427 11.904 0.7996 0.3099 0.9292 32597TIP3 H168690 6.526 0.417 11.987 -1.0024 -0.9577 -0.1574 32597TIP3 H268691 6.508 0.464 11.845 1.5662 -0.2545 -0.3027 32598TIP3 OH268692 4.152 9.394 11.698 0.4291 -0.0447 0.1257 32598TIP3 H168693 4.158 9.328 11.628 1.5253 -1.6977 1.7019 32598TIP3 H268694 4.082 9.362 11.755 0.4126 0.6029 0.4816 32599TIP3 OH268695 6.768 8.547 2.424 0.4638 0.1119 -0.0557 32599TIP3 H168696 6.718 8.533 2.504 1.1989 -0.3928 0.3211 32599TIP3 H268697 6.702 8.553 2.355 -0.1871 0.7514 0.6094 32600TIP3 OH268698 1.374 3.901 5.177 -0.4937 -0.3552 -0.2516 32600TIP3 H168699 1.414 3.815 5.186 0.0038 0.0469 1.6084 32600TIP3 H268700 1.318 3.910 5.254 -0.2954 1.1153 -0.2533 32601TIP3 OH268701 10.203 5.673 2.421 0.2244 -0.1143 0.4677 32601TIP3 H168702 10.255 5.664 2.501 -0.2974 -2.5855 0.6155 32601TIP3 H268703 10.119 5.632 2.443 -0.2771 0.0259 -1.0573 32602TIP3 OH268704 10.464 3.853 10.822 -0.0853 -0.3697 -0.3514 32602TIP3 H168705 10.509 3.854 10.907 0.2730 1.2576 -0.5276 32602TIP3 H268706 10.535 3.865 10.758 -0.5060 -0.1920 -0.7871 32603TIP3 OH268707 5.016 1.528 5.259 0.8211 -0.2284 -0.7751 32603TIP3 H168708 5.081 1.575 5.313 -0.0218 -0.0334 0.0923 32603TIP3 H268709 4.939 1.585 5.259 -0.2143 -1.5661 0.2625 32604TIP3 OH268710 10.289 9.414 1.406 -0.1890 0.2436 0.0350 32604TIP3 H168711 10.356 9.476 1.377 0.2820 -0.0179 0.5444 32604TIP3 H268712 10.318 9.330 1.372 -0.6815 0.2564 -0.4199 32605TIP3 OH268713 9.438 10.468 10.690 0.1722 0.0498 -0.2208 32605TIP3 H168714 9.433 10.527 10.615 -1.0322 2.2162 1.4318 32605TIP3 H268715 9.516 10.496 10.738 0.4336 -0.7113 -0.1877 32606TIP3 OH268716 5.097 11.308 12.601 -0.4732 -0.0748 0.5659 32606TIP3 H168717 5.113 11.395 12.565 -1.1823 0.2894 1.1055 32606TIP3 H268718 5.058 11.259 12.529 -1.0373 0.3691 0.5654 32607TIP3 OH268719 11.873 3.688 13.142 0.5057 0.1424 0.1658 32607TIP3 H168720 11.912 3.678 13.229 -0.2089 0.7586 0.5619 32607TIP3 H268721 11.815 3.612 13.133 0.7101 -0.0134 0.1503 32608TIP3 OH268722 4.251 2.985 2.339 -0.1575 0.1302 -0.6090 32608TIP3 H168723 4.278 2.911 2.284 -3.3408 0.1437 -2.4084 32608TIP3 H268724 4.306 3.058 2.309 1.0150 -0.8168 -0.8510 32609TIP3 OH268725 2.809 2.676 4.901 0.3446 -0.5369 0.5041 32609TIP3 H168726 2.795 2.582 4.905 -0.1728 -0.4083 2.7061 32609TIP3 H268727 2.768 2.703 4.818 1.7085 -2.3781 -0.8385 32610TIP3 OH268728 7.845 5.557 0.171 0.3236 -0.0667 0.8345 32610TIP3 H168729 7.777 5.542 0.105 -0.2772 -1.4891 1.7257 32610TIP3 H268730 7.900 5.625 0.133 0.7628 -1.6918 -1.7261 32611TIP3 OH268731 9.730 1.067 11.403 0.1916 0.2322 0.2362 32611TIP3 H168732 9.815 1.108 11.395 -0.4544 1.3022 -1.5288 32611TIP3 H268733 9.671 1.137 11.431 -0.3439 -0.2183 0.2754 32612TIP3 OH268734 7.041 7.472 14.308 0.3909 0.0754 0.3007 32612TIP3 H168735 7.095 7.497 14.233 1.3843 -0.1652 0.9118 32612TIP3 H268736 7.013 7.383 14.289 2.2175 -0.7168 1.0317 32613TIP3 OH268737 1.168 12.070 10.633 0.0329 0.0785 0.1139 32613TIP3 H168738 1.162 11.993 10.576 -2.1301 1.2935 -1.4447 32613TIP3 H268739 1.218 0.010 10.583 -0.4126 0.5633 0.2733 32614TIP3 OH268740 8.294 1.895 3.950 -0.3485 -1.1184 -0.3831 32614TIP3 H168741 8.345 1.898 4.031 0.4258 2.6034 -0.8340 32614TIP3 H268742 8.227 1.827 3.966 0.8952 -1.7928 2.6001 32615TIP3 OH268743 11.480 4.635 2.032 0.0481 0.1067 0.2832 32615TIP3 H168744 11.432 4.574 2.087 -3.1960 1.3360 -0.9670 32615TIP3 H268745 11.514 4.581 1.960 -1.1213 -0.5460 0.2024 32616TIP3 OH268746 6.917 9.562 2.101 0.1900 0.3016 -0.5000 32616TIP3 H168747 7.002 9.581 2.139 1.0529 0.4298 -2.3841 32616TIP3 H268748 6.932 9.562 2.006 -1.3541 -2.2438 -0.8313 32617TIP3 OH268749 10.185 11.565 13.829 0.0166 0.0239 0.1419 32617TIP3 H168750 10.089 11.555 13.827 -0.0842 0.6298 1.4879 32617TIP3 H268751 10.214 11.526 13.746 -1.3735 -0.3593 -0.1941 32618TIP3 OH268752 1.606 5.137 4.649 0.7494 0.2396 0.0983 32618TIP3 H168753 1.697 5.158 4.668 0.7671 1.5494 -1.2479 32618TIP3 H268754 1.609 5.086 4.568 0.1907 2.7909 -1.6531 32619TIP3 OH268755 6.069 0.299 10.220 0.8525 0.0587 0.4930 32619TIP3 H168756 6.135 0.339 10.277 0.2748 -0.4559 1.5581 32619TIP3 H268757 6.009 0.255 10.281 -2.0556 2.7308 -0.1694 32620TIP3 OH268758 1.390 8.857 0.474 -0.1427 0.1948 -0.5584 32620TIP3 H168759 1.440 8.909 0.411 -0.0014 -1.0146 -1.4868 32620TIP3 H268760 1.452 8.840 0.546 -0.2061 1.3168 -0.2300 32621TIP3 OH268761 5.403 1.122 1.624 0.0899 0.5008 -0.4778 32621TIP3 H168762 5.495 1.118 1.595 -0.0730 1.4005 -1.1484 32621TIP3 H268763 5.393 1.044 1.680 0.7155 -0.7068 -1.9688 32622TIP3 OH268764 0.299 2.700 0.989 -0.0309 -0.1575 -0.5472 32622TIP3 H168765 0.274 2.659 1.072 0.5080 0.4390 -0.0738 32622TIP3 H268766 0.395 2.694 0.988 -0.1056 -1.6327 -1.9162 32623TIP3 OH268767 1.803 10.911 13.941 0.1701 -0.5876 -0.5269 32623TIP3 H168768 1.783 10.943 13.852 -0.0817 -0.3991 -0.4065 32623TIP3 H268769 1.802 10.816 13.933 -2.2787 -0.6678 -0.2536 32624TIP3 OH268770 2.044 4.499 14.197 -0.3959 -0.2060 0.4404 32624TIP3 H168771 2.107 4.570 14.204 -0.7593 0.0563 1.1641 32624TIP3 H268772 2.077 4.443 14.126 -0.2266 0.8016 -0.2966 32625TIP3 OH268773 5.876 4.757 13.840 -0.3623 -0.4296 -0.0350 32625TIP3 H168774 5.959 4.802 13.856 -0.7916 0.9936 -1.5097 32625TIP3 H268775 5.814 4.798 13.901 -0.6421 0.7098 -1.0450 32626TIP3 OH268776 6.653 11.826 12.867 0.5728 -0.3374 0.1871 32626TIP3 H168777 6.634 11.733 12.854 -0.7107 -0.0218 -0.2527 32626TIP3 H268778 6.749 11.831 12.863 0.5771 -1.1602 -3.0904 32627TIP3 OH268779 2.890 5.615 0.969 -0.2433 0.7681 -0.0724 32627TIP3 H168780 2.836 5.695 0.963 0.1675 1.3041 2.3509 32627TIP3 H268781 2.844 5.560 1.033 0.0675 -0.4987 -0.9039 32628TIP3 OH268782 8.682 4.869 0.132 0.0011 0.0755 0.0585 32628TIP3 H168783 8.696 4.886 0.039 0.7476 -0.9150 -0.0250 32628TIP3 H268784 8.714 4.779 0.145 -0.0204 0.2311 1.2834 32629TIP3 OH268785 11.091 11.676 9.829 -0.1845 -0.0532 0.9089 32629TIP3 H168786 11.053 11.669 9.742 -0.1025 0.4597 0.8301 32629TIP3 H268787 11.072 11.765 9.857 -1.4216 -0.6414 1.9953 32630TIP3 OH268788 9.022 8.706 14.346 0.4445 0.2996 -0.4082 32630TIP3 H168789 9.092 8.644 14.325 2.9063 2.9436 -0.7129 32630TIP3 H268790 9.025 8.715 14.442 0.0918 -0.0399 -0.3639 32631TIP3 OH268791 2.309 10.198 5.543 -0.4179 -0.4583 -0.4400 32631TIP3 H168792 2.237 10.135 5.543 -0.2692 -0.6323 -0.4349 32631TIP3 H268793 2.387 10.144 5.530 -0.1592 -0.4203 0.8485 32632TIP3 OH268794 10.922 0.573 5.036 0.0099 0.1311 -0.1135 32632TIP3 H168795 10.860 0.545 5.104 0.4871 -1.3394 -0.2711 32632TIP3 H268796 11.008 0.559 5.075 0.2890 1.7246 -0.0775 32633TIP3 OH268797 7.193 2.173 1.768 0.4349 -0.2722 0.1010 32633TIP3 H168798 7.207 2.192 1.675 0.7768 -1.5248 -0.1104 32633TIP3 H268799 7.232 2.087 1.782 -0.6888 -0.6453 1.1352 32634TIP3 OH268800 6.572 3.744 4.637 -0.9027 -0.3406 -0.1060 32634TIP3 H168801 6.610 3.830 4.652 -0.8668 -0.5227 0.9515 32634TIP3 H268802 6.483 3.762 4.606 -0.6228 0.0757 -0.6773 32635TIP3 OH268803 5.993 7.815 13.216 -0.6342 0.4617 -0.1426 32635TIP3 H168804 6.072 7.867 13.201 -0.3035 0.0144 -0.0001 32635TIP3 H268805 5.976 7.771 13.133 -0.8108 0.6669 -0.2130 32636TIP3 OH268806 11.571 9.650 2.472 -0.5168 0.1512 -0.2911 32636TIP3 H168807 11.585 9.700 2.391 0.0437 -0.8182 -0.8228 32636TIP3 H268808 11.590 9.712 2.542 -0.3229 0.8219 -0.9214 32637TIP3 OH268809 11.274 7.576 5.925 0.0493 0.2073 0.4956 32637TIP3 H168810 11.327 7.617 5.857 -0.3796 1.8286 1.0947 32637TIP3 H268811 11.215 7.518 5.878 1.9765 -1.3071 -0.2274 32638TIP3 OH268812 7.650 11.150 14.869 0.4070 -0.0015 -0.0089 32638TIP3 H168813 7.568 11.101 14.874 0.3787 0.0185 -0.2291 32638TIP3 H268814 7.644 11.197 14.786 -0.8831 2.7188 1.5148 32639TIP3 OH268815 6.063 2.666 5.929 -0.2556 0.0413 -0.0557 32639TIP3 H168816 6.034 2.669 6.021 0.0983 -1.1107 0.1051 32639TIP3 H268817 6.002 2.606 5.886 -1.9149 2.3469 -1.1784 32640TIP3 OH268818 3.886 11.517 2.760 0.5185 0.0504 0.6763 32640TIP3 H168819 3.865 11.505 2.667 -0.8916 1.0141 0.8364 32640TIP3 H268820 3.808 11.486 2.806 1.4616 -1.0447 1.6020 32641TIP3 OH268821 6.160 4.941 10.532 -0.8773 -0.0104 0.5997 32641TIP3 H168822 6.208 5.002 10.589 2.5230 -2.0551 0.1915 32641TIP3 H268823 6.185 4.854 10.564 -1.8501 -1.2246 -1.7160 32642TIP3 OH268824 2.467 1.715 2.072 0.4484 0.5707 0.6068 32642TIP3 H168825 2.478 1.811 2.070 0.3970 0.5784 -1.2515 32642TIP3 H268826 2.545 1.681 2.028 -1.1026 -0.0019 -1.9426 32643TIP3 OH268827 10.894 0.088 11.064 -0.2724 0.1770 0.1917 32643TIP3 H168828 10.949 0.083 11.142 1.2673 -3.0536 -0.9142 32643TIP3 H268829 10.956 0.101 10.992 -1.4558 0.9731 -0.7237 32644TIP3 OH268830 0.522 0.008 2.937 -0.2788 0.3949 -0.2282 32644TIP3 H168831 0.444 12.103 2.984 0.7015 0.1776 1.3141 32644TIP3 H268832 0.506 0.101 2.919 -0.4170 0.6393 1.0946 32645TIP3 OH268833 7.658 3.575 14.623 0.4414 0.0345 -0.9096 32645TIP3 H168834 7.683 3.504 14.681 1.8683 0.0232 -1.4965 32645TIP3 H268835 7.614 3.638 14.679 -0.7877 -1.2538 -0.3670 32646TIP3 OH268836 9.663 9.556 2.210 -0.0080 -0.7104 0.2569 32646TIP3 H168837 9.696 9.496 2.143 1.2633 -0.6686 0.8155 32646TIP3 H268838 9.739 9.609 2.234 -0.8515 0.4311 0.5266 32647TIP3 OH268839 3.980 6.162 5.575 -0.7328 -0.0341 0.2685 32647TIP3 H168840 4.075 6.150 5.566 -0.6767 0.4412 0.1614 32647TIP3 H268841 3.945 6.133 5.491 -0.4257 2.2002 -0.7125 32648TIP3 OH268842 2.590 4.414 12.203 -0.3379 -0.3625 0.0027 32648TIP3 H168843 2.548 4.457 12.129 -1.0746 0.2783 0.7651 32648TIP3 H268844 2.550 4.455 12.280 -1.1131 -2.4432 0.7726 32649TIP3 OH268845 2.085 1.330 4.176 0.7817 -0.1665 -0.2254 32649TIP3 H168846 2.124 1.327 4.263 0.8573 -1.8964 -0.2903 32649TIP3 H268847 2.009 1.272 4.181 2.1179 -2.1711 -1.9053 32650TIP3 OH268848 0.495 11.519 2.980 0.0779 0.1994 -0.2517 32650TIP3 H168849 0.478 11.603 3.024 -0.0699 -1.2278 2.6641 32650TIP3 H268850 0.409 11.487 2.955 0.1244 0.8214 -1.2606 32651TIP3 OH268851 4.399 3.902 2.227 0.0204 0.6137 0.4792 32651TIP3 H168852 4.444 3.899 2.143 -0.4517 0.8384 0.2131 32651TIP3 H268853 4.370 3.812 2.242 1.4177 0.2457 1.1409 32652TIP3 OH268854 1.693 8.230 3.614 0.4260 -0.3412 0.5441 32652TIP3 H168855 1.629 8.168 3.580 0.4293 -0.1841 0.2472 32652TIP3 H268856 1.772 8.178 3.629 1.0598 -0.0667 -1.5435 32653TIP3 OH268857 9.532 2.911 2.503 -0.1647 0.1073 0.1487 32653TIP3 H168858 9.467 2.844 2.482 1.9672 -2.2823 0.7230 32653TIP3 H268859 9.549 2.899 2.597 1.4600 0.2882 -0.0915 32654TIP3 OH268860 0.275 11.812 5.496 0.3379 0.1818 -1.1510 32654TIP3 H168861 0.268 11.731 5.548 -4.1916 0.4063 -1.0270 32654TIP3 H268862 0.274 11.882 5.561 -0.7228 0.3667 -1.3436 32655TIP3 OH268863 1.638 1.653 1.025 -0.0538 0.1623 0.6737 32655TIP3 H168864 1.622 1.730 1.078 -2.8860 0.7334 -0.8352 32655TIP3 H268865 1.596 1.581 1.072 -0.1993 0.1505 0.5263 32656TIP3 OH268866 4.815 12.089 11.111 0.2885 0.3207 0.0919 32656TIP3 H168867 4.889 12.041 11.148 -2.1707 -1.3770 3.4408 32656TIP3 H268868 4.788 0.026 11.181 -0.3517 2.3159 -1.7768 32657TIP3 OH268869 10.459 11.499 3.834 0.0844 -0.1880 0.1887 32657TIP3 H168870 10.376 11.470 3.797 0.0921 -0.1526 0.1443 32657TIP3 H268871 10.505 11.542 3.762 0.9979 -1.9649 -0.3529 32658TIP3 OH268872 7.126 9.355 10.773 -0.1453 -0.1426 0.4423 32658TIP3 H168873 7.087 9.279 10.818 1.0909 -0.2645 1.3700 32658TIP3 H268874 7.052 9.409 10.749 -1.0058 -1.2654 0.4869 32659TIP3 OH268875 1.111 10.468 5.528 0.5005 0.6972 0.3341 32659TIP3 H168876 1.113 10.505 5.439 0.6522 1.9666 0.8434 32659TIP3 H268877 1.030 10.501 5.566 0.8982 0.9470 0.9857 32660TIP3 OH268878 10.586 9.049 5.877 -0.3565 -0.1099 -0.4632 32660TIP3 H168879 10.596 9.043 5.972 0.1166 -1.2764 -0.5739 32660TIP3 H268880 10.625 9.133 5.854 -0.4525 0.1696 0.3629 32661TIP3 OH268881 9.539 6.123 13.684 -0.1955 0.0643 -0.1780 32661TIP3 H168882 9.626 6.146 13.717 -0.5333 0.1227 0.7018 32661TIP3 H268883 9.505 6.205 13.647 0.3485 -0.0988 -1.0887 32662TIP3 OH268884 7.908 9.690 10.826 -0.2217 -0.0585 -0.3966 32662TIP3 H168885 7.908 9.596 10.846 -1.8493 -0.3285 -1.4470 32662TIP3 H268886 7.975 9.699 10.758 -0.2253 -0.5139 -0.4668 32663TIP3 OH268887 1.821 4.067 10.866 0.0029 0.2821 -0.1969 32663TIP3 H168888 1.769 4.132 10.912 0.5262 0.6459 -0.1116 32663TIP3 H268889 1.907 4.070 10.908 0.6170 0.9074 -1.4373 32664TIP3 OH268890 10.123 9.499 5.196 -0.2412 0.0893 0.3612 32664TIP3 H168891 10.102 9.514 5.288 0.0810 -1.2815 0.6763 32664TIP3 H268892 10.186 9.427 5.197 -1.2645 -0.8588 -1.0248 32665TIP3 OH268893 11.027 0.042 1.091 -0.2155 -0.4227 0.9934 32665TIP3 H168894 10.998 0.084 1.173 0.4434 -0.2630 1.1521 32665TIP3 H268895 11.103 0.093 1.064 -0.9985 0.1259 -0.2441 32666TIP3 OH268896 9.674 7.156 0.484 0.1162 -0.6615 -0.4391 32666TIP3 H168897 9.605 7.182 0.545 -0.2759 -1.4782 -0.5137 32666TIP3 H268898 9.687 7.233 0.428 0.1945 -0.0476 0.4032 32667TIP3 OH268899 3.272 4.647 0.521 -0.2935 -0.7754 0.2577 32667TIP3 H168900 3.260 4.669 0.429 0.2234 1.3059 0.6301 32667TIP3 H268901 3.209 4.703 0.567 -0.9520 -2.2061 1.1480 32668TIP3 OH268902 0.353 0.615 12.872 0.2865 -0.3158 -0.7978 32668TIP3 H168903 0.287 0.552 12.841 0.3570 -0.6101 -0.3623 32668TIP3 H268904 0.381 0.580 12.957 0.5616 0.1354 -0.7015 32669TIP3 OH268905 1.288 6.326 4.708 -0.0959 0.7010 -0.5845 32669TIP3 H168906 1.368 6.313 4.656 1.2924 -1.3465 1.8591 32669TIP3 H268907 1.313 6.391 4.774 0.0797 -0.9382 1.0390 32670TIP3 OH268908 4.265 11.451 3.830 -0.1629 -1.1629 -0.5210 32670TIP3 H168909 4.273 11.359 3.853 -0.6974 -0.9413 0.6408 32670TIP3 H268910 4.175 11.461 3.799 -0.3307 -0.9104 0.0246 32671TIP3 OH268911 10.094 0.196 3.419 0.3058 0.3927 0.1321 32671TIP3 H168912 10.057 0.231 3.338 0.6837 0.1117 -0.1648 32671TIP3 H268913 10.023 0.142 3.456 -0.4287 1.7674 0.8090 32672TIP3 OH268914 11.779 0.716 1.522 -0.3269 0.0196 -0.6804 32672TIP3 H168915 11.728 0.693 1.445 -1.8981 1.6635 -0.2118 32672TIP3 H268916 11.777 0.637 1.577 -0.9601 -0.4832 -1.4036 32673TIP3 OH268917 5.982 9.792 1.688 -0.0200 -0.1666 0.1805 32673TIP3 H168918 5.926 9.869 1.693 -1.2895 -1.1374 2.0185 32673TIP3 H268919 6.048 9.805 1.757 -0.0299 -0.5618 0.2658 32674TIP3 OH268920 11.798 11.888 15.307 -0.0183 0.3187 -0.1149 32674TIP3 H168921 11.762 11.819 15.252 0.2442 -0.3561 0.5343 32674TIP3 H268922 11.728 11.953 15.313 0.0086 0.4897 -1.3582 32675TIP3 OH268923 1.614 4.220 13.018 0.0714 0.1684 0.5036 32675TIP3 H168924 1.612 4.141 12.964 1.5783 1.2762 -1.3287 32675TIP3 H268925 1.667 4.282 12.967 -1.8260 2.6985 1.4188 32676TIP3 OH268926 7.539 3.558 2.345 -0.0304 -0.8880 -0.0289 32676TIP3 H168927 7.591 3.528 2.419 -0.0571 -1.4597 -0.2356 32676TIP3 H268928 7.456 3.585 2.383 0.9444 1.5956 0.5366 32677TIP3 OH268929 4.826 11.536 0.374 -0.6576 0.3636 -0.6092 32677TIP3 H168930 4.914 11.517 0.405 -0.8674 -0.4013 -0.4572 32677TIP3 H268931 4.811 11.628 0.398 -0.6721 -0.0947 1.2312 32678TIP3 OH268932 10.354 11.947 11.187 0.5445 -0.5340 0.0965 32678TIP3 H168933 10.339 12.009 11.116 -0.5904 1.8337 2.2166 32678TIP3 H268934 10.448 11.955 11.206 0.4152 0.6956 0.3687 32679TIP3 OH268935 0.813 3.119 15.135 -0.4406 0.3794 -0.5222 32679TIP3 H168936 0.816 3.025 15.115 -1.5310 -0.0097 0.9518 32679TIP3 H268937 0.901 3.140 15.167 0.6229 0.5051 -3.2603 32680TIP3 OH268938 2.402 8.993 9.772 0.0037 0.3596 0.4041 32680TIP3 H168939 2.418 8.907 9.733 3.0407 1.6406 -1.5667 32680TIP3 H268940 2.461 8.997 9.847 -2.1818 -0.1985 2.2765 32681TIP3 OH268941 10.726 8.594 14.334 -0.8291 0.7288 -0.3231 32681TIP3 H168942 10.694 8.579 14.423 0.8362 -2.5071 -0.1245 32681TIP3 H268943 10.694 8.519 14.284 2.2830 -0.1423 -1.2235 32682TIP3 OH268944 8.373 6.814 15.175 -0.0899 -0.0353 0.3829 32682TIP3 H168945 8.440 6.855 15.119 -0.2160 -0.9878 -0.5033 32682TIP3 H268946 8.290 6.839 15.134 -0.1570 -1.4781 -0.4282 32683TIP3 OH268947 10.806 1.937 12.510 -0.7018 0.0017 0.1039 32683TIP3 H168948 10.896 1.971 12.503 -0.2332 -0.5390 2.5872 32683TIP3 H268949 10.767 1.956 12.424 2.6525 -2.4194 -2.2385 32684TIP3 OH268950 9.188 9.542 2.758 0.4835 -0.4242 -0.4086 32684TIP3 H168951 9.135 9.462 2.762 1.8762 -1.4018 -0.8910 32684TIP3 H268952 9.254 9.531 2.826 0.7253 0.2933 -0.5228 32685TIP3 OH268953 4.709 8.895 14.514 -0.3988 -0.5992 -0.3666 32685TIP3 H168954 4.639 8.860 14.569 0.8562 -2.4270 0.1557 32685TIP3 H268955 4.664 8.936 14.440 -2.0089 -2.8199 -0.7067 32686TIP3 OH268956 5.847 4.546 5.104 0.4229 0.0228 0.1548 32686TIP3 H168957 5.878 4.474 5.158 0.1440 0.0885 0.4048 32686TIP3 H268958 5.924 4.603 5.094 1.0215 -0.9596 -1.1514 32687TIP3 OH268959 9.224 9.189 0.627 -0.7739 -0.4486 -0.6292 32687TIP3 H168960 9.161 9.199 0.699 -2.0072 -0.0915 -1.7230 32687TIP3 H268961 9.193 9.250 0.560 -0.5879 -1.9012 -2.1044 32688TIP3 OH268962 1.108 6.561 6.122 -0.3463 -0.0723 0.4418 32688TIP3 H168963 1.030 6.614 6.106 0.2114 0.4592 -0.5936 32688TIP3 H268964 1.107 6.545 6.217 -0.9848 1.0882 0.6525 32689TIP3 OH268965 11.466 5.239 1.476 0.1963 -0.4654 0.1054 32689TIP3 H168966 11.426 5.288 1.405 0.0600 -2.2990 -1.1556 32689TIP3 H268967 11.393 5.196 1.520 0.4976 -1.5811 -0.4452 32690TIP3 OH268968 7.103 3.516 4.331 -0.0874 -0.1078 -0.1713 32690TIP3 H168969 7.026 3.499 4.278 -2.3493 1.0848 2.4408 32690TIP3 H268970 7.111 3.440 4.388 1.5283 -0.8085 -1.2685 32691TIP3 OH268971 10.297 11.084 9.447 -0.3129 -0.0769 -0.6845 32691TIP3 H168972 10.235 11.081 9.520 -0.9092 0.0687 -1.1737 32691TIP3 H268973 10.241 11.082 9.369 0.3693 -2.4594 -1.2027 32692TIP3 OH268974 4.863 10.115 13.879 -0.1440 -0.2766 -0.4324 32692TIP3 H168975 4.889 10.146 13.792 -3.8219 4.4466 -0.2711 32692TIP3 H268976 4.916 10.166 13.940 -0.7847 -0.0966 -0.0153 32693TIP3 OH268977 0.199 0.728 3.832 -0.4773 -0.0770 -0.2181 32693TIP3 H168978 0.219 0.728 3.925 -1.8391 -2.8434 0.1948 32693TIP3 H268979 0.284 0.719 3.789 0.1197 0.7674 0.7595 32694TIP3 OH268980 8.940 5.380 15.341 0.1014 -0.1222 -0.0584 32694TIP3 H168981 8.997 5.454 15.360 1.0752 -1.0492 0.7293 32694TIP3 H268982 8.859 5.399 15.390 -0.4391 1.3302 -1.4070 32695TIP3 OH268983 11.472 11.631 5.269 0.3225 0.2181 -0.5840 32695TIP3 H168984 11.487 11.537 5.273 3.0155 0.6137 1.3274 32695TIP3 H268985 11.420 11.651 5.347 0.3134 0.4045 -0.6363 32696TIP3 OH268986 11.050 3.790 4.886 -0.7236 -0.1083 -0.2857 32696TIP3 H168987 11.115 3.719 4.885 -0.0136 0.5287 -0.0481 32696TIP3 H268988 10.983 3.760 4.947 -1.8671 -1.8082 -2.2081 32697TIP3 OH268989 0.037 9.809 11.794 -0.0526 0.7824 0.3692 32697TIP3 H168990 0.045 9.718 11.820 0.1758 0.7089 0.0439 32697TIP3 H268991 12.087 9.810 11.733 -0.1112 0.8312 0.4398 32698TIP3 OH268992 9.626 2.847 1.113 0.0361 0.4171 0.5247 32698TIP3 H168993 9.642 2.941 1.118 -0.5097 0.5264 0.3714 32698TIP3 H268994 9.565 2.837 1.040 0.9814 -0.1812 -0.2115 32699TIP3 OH268995 6.131 8.152 0.558 -0.4717 -0.1798 0.4558 32699TIP3 H168996 6.181 8.071 0.555 1.2282 0.8313 0.1468 32699TIP3 H268997 6.098 8.157 0.648 3.0918 0.8333 1.8913 32700TIP3 OH268998 2.232 4.765 13.749 0.4062 -0.2239 -0.6117 32700TIP3 H168999 2.297 4.801 13.688 -0.6083 0.7702 -1.1329 32700TIP3 H269000 2.243 4.670 13.741 0.2976 -0.1264 -2.3804 32701TIP3 OH269001 0.385 5.229 5.738 0.4350 -0.5320 0.1806 32701TIP3 H169002 0.347 5.228 5.826 2.7832 -1.0023 1.2721 32701TIP3 H269003 0.479 5.239 5.753 0.8982 -0.6217 -2.2983 32702TIP3 OH269004 2.066 7.002 14.740 -0.4597 0.6598 0.3512 32702TIP3 H169005 1.977 6.965 14.743 -1.0990 2.1773 0.9992 32702TIP3 H269006 2.078 7.028 14.648 0.0675 -1.2149 -0.1599 32703TIP3 OH269007 0.964 9.144 5.154 -0.1542 0.1179 -0.3366 32703TIP3 H169008 0.876 9.176 5.132 -0.1536 0.8392 0.6460 32703TIP3 H269009 0.957 9.115 5.244 0.6821 0.4507 -0.1563 32704TIP3 OH269010 7.965 7.268 7.614 0.0924 0.0809 0.2795 32704TIP3 H169011 8.024 7.243 7.542 -1.0413 -0.3184 -0.5398 32704TIP3 H269012 7.879 7.272 7.573 -0.3091 1.7113 1.2205 32705TIP3 OH269013 2.941 1.452 3.086 -0.7151 0.4828 0.1339 32705TIP3 H169014 3.025 1.495 3.070 0.3223 -1.0830 1.1119 32705TIP3 H269015 2.921 1.471 3.178 -0.4800 -0.6760 0.4417 32706TIP3 OH269016 0.675 2.012 12.970 0.2473 0.0100 -0.2405 32706TIP3 H169017 0.604 1.963 13.011 0.2216 0.6328 0.5011 32706TIP3 H269018 0.631 2.069 12.906 -0.1856 1.6746 1.4322 32707TIP3 OH269019 2.112 8.143 5.083 0.4593 -0.2531 -0.2328 32707TIP3 H169020 2.093 8.147 4.990 -4.0055 0.2246 0.4686 32707TIP3 H269021 2.081 8.057 5.110 -2.2506 1.0277 1.2758 32708TIP3 OH269022 3.937 10.008 14.690 0.1318 -0.1505 0.1209 32708TIP3 H169023 3.870 10.005 14.759 -1.6847 -0.9292 -1.5961 32708TIP3 H269024 3.947 10.101 14.671 -2.9867 -0.0792 -1.8339 32709TIP3 OH269025 5.577 0.510 14.455 -0.0789 -0.2958 0.0905 32709TIP3 H169026 5.538 0.566 14.522 1.3267 -0.0931 0.7781 32709TIP3 H269027 5.503 0.483 14.400 -1.1290 0.2655 1.1821 32710TIP3 OH269028 11.961 5.583 14.710 0.3114 -0.0024 0.2269 32710TIP3 H169029 11.923 5.502 14.678 0.1270 -0.4592 1.5602 32710TIP3 H269030 11.969 5.638 14.632 -3.5956 0.3557 -0.0926 32711TIP3 OH269031 1.785 7.669 2.053 -0.1100 0.0808 0.0821 32711TIP3 H169032 1.707 7.723 2.040 0.7825 1.5374 0.5297 32711TIP3 H269033 1.769 7.590 2.000 -1.4245 0.8003 -0.6428 32712TIP3 OH269034 3.469 7.901 1.202 0.3210 0.6045 0.0213 32712TIP3 H169035 3.503 7.863 1.283 -0.1715 2.3716 1.1151 32712TIP3 H269036 3.381 7.863 1.193 0.4092 0.3376 0.2862 32713TIP3 OH269037 4.008 5.820 1.310 -0.1728 -0.9783 0.0962 32713TIP3 H169038 4.028 5.757 1.240 2.5412 -0.1058 -0.0360 32713TIP3 H269039 4.076 5.887 1.301 -1.5695 0.7483 1.7168 32714TIP3 OH269040 0.777 1.538 13.581 -0.3578 0.5835 -0.2668 32714TIP3 H169041 0.741 1.462 13.535 -0.3953 0.8513 -0.6903 32714TIP3 H269042 0.803 1.505 13.667 2.2905 -0.5616 -1.4097 32715TIP3 OH269043 7.094 8.808 12.957 -0.1783 0.2062 0.0982 32715TIP3 H169044 7.152 8.798 12.882 -0.7411 0.8040 -0.4296 32715TIP3 H269045 7.095 8.723 13.000 -0.6049 -0.4482 -1.1421 32716TIP3 OH269046 0.517 5.571 2.787 -0.3089 0.5249 -0.3693 32716TIP3 H169047 0.604 5.545 2.819 -1.2658 0.0008 1.9629 32716TIP3 H269048 0.532 5.654 2.743 1.2846 0.7904 0.5853 32717TIP3 OH269049 7.089 7.023 11.147 -0.4860 0.0047 -0.2592 32717TIP3 H169050 7.172 7.016 11.192 -0.0231 2.4381 -0.5740 32717TIP3 H269051 7.037 6.949 11.178 0.2654 0.7894 3.2150 32718TIP3 OH269052 10.678 11.813 3.482 0.4300 0.6993 -0.1148 32718TIP3 H169053 10.658 11.803 3.389 0.7855 1.8093 -0.3300 32718TIP3 H269054 10.759 11.763 3.494 0.1695 0.2206 -0.3022 32719TIP3 OH269055 12.041 2.806 12.468 -0.4361 -0.1282 0.8141 32719TIP3 H169056 12.039 2.756 12.549 2.1395 0.7176 1.5071 32719TIP3 H269057 12.063 2.743 12.400 0.2818 -0.3586 1.2588 32720TIP3 OH269058 11.880 4.425 5.860 -0.3559 -0.1483 -0.1303 32720TIP3 H169059 11.953 4.374 5.825 1.7753 1.9781 0.9174 32720TIP3 H269060 11.886 4.414 5.955 -1.6685 -0.2572 -0.0415 32721TIP3 OH269061 7.784 6.294 5.261 0.2411 0.1192 -0.2156 32721TIP3 H169062 7.789 6.213 5.313 1.3291 -0.7740 -1.6468 32721TIP3 H269063 7.752 6.360 5.323 2.5325 -0.6151 1.9073 32722TIP3 OH269064 10.119 10.490 0.529 -0.6405 0.2950 -0.2901 32722TIP3 H169065 10.214 10.482 0.539 -0.8302 -0.2392 1.3509 32722TIP3 H269066 10.104 10.475 0.435 0.6969 -1.8476 -0.2387 32723TIP3 OH269067 1.040 9.754 3.041 -0.7252 0.3815 -0.6411 32723TIP3 H169068 1.029 9.830 3.098 -0.0267 0.3054 -0.3965 32723TIP3 H269069 1.071 9.684 3.100 -1.2569 -0.0633 -0.8804 32724TIP3 OH269070 2.043 6.326 11.675 0.2913 -0.4762 -0.1960 32724TIP3 H169071 1.976 6.289 11.617 0.1501 1.4046 -1.2978 32724TIP3 H269072 2.009 6.412 11.700 1.4046 -0.3043 0.8489 32725TIP3 OH269073 8.964 8.914 0.304 -0.0991 0.4387 0.8849 32725TIP3 H169074 8.872 8.888 0.298 -0.4462 1.6752 0.6058 32725TIP3 H269075 8.973 8.952 0.391 0.5758 -1.1851 1.5616 32726TIP3 OH269076 10.072 4.881 4.062 0.1527 0.0869 0.0305 32726TIP3 H169077 10.109 4.809 4.113 0.1355 -2.8710 -3.6307 32726TIP3 H269078 10.136 4.951 4.069 1.8016 -1.4403 1.2989 32727TIP3 OH269079 10.254 5.320 10.187 0.1010 0.5146 -0.0555 32727TIP3 H169080 10.306 5.258 10.137 -0.5610 -0.6709 0.6883 32727TIP3 H269081 10.250 5.398 10.131 1.9258 0.3257 -0.4879 32728TIP3 OH269082 3.807 8.542 13.907 0.3254 0.0621 -0.4716 32728TIP3 H169083 3.799 8.612 13.842 -0.2443 0.3346 -0.1194 32728TIP3 H269084 3.778 8.463 13.860 0.5956 0.1307 -0.7557 32729TIP3 OH269085 4.062 8.805 0.011 0.0038 0.2120 0.2997 32729TIP3 H169086 4.017 8.768 15.396 2.1217 -1.4569 -0.2232 32729TIP3 H269087 4.020 8.763 0.086 -1.6083 1.3231 0.0662 32730TIP3 OH269088 4.282 5.317 5.381 -0.1282 0.4217 -0.3719 32730TIP3 H169089 4.190 5.290 5.389 -0.5629 2.0935 0.8728 32730TIP3 H269090 4.320 5.296 5.466 1.0018 -1.3033 -1.2361 32731TIP3 OH269091 8.722 8.665 13.087 0.5040 0.0074 0.0126 32731TIP3 H169092 8.640 8.661 13.038 -0.0685 -0.8370 1.0213 32731TIP3 H269093 8.782 8.712 13.029 -0.8353 1.1109 -0.5143 32732TIP3 OH269094 3.096 2.249 13.482 -0.0263 -0.3597 -0.3533 32732TIP3 H169095 3.139 2.250 13.567 -1.1700 -1.4952 0.2869 32732TIP3 H269096 3.164 2.224 13.420 0.8026 0.4097 0.2319 32733TIP3 OH269097 8.776 1.091 0.275 -0.4170 -0.2313 -0.4882 32733TIP3 H169098 8.806 1.154 0.209 0.0444 1.1024 0.9278 32733TIP3 H269099 8.681 1.094 0.271 -0.3969 0.5306 -0.4911 32734TIP3 OH269100 4.562 2.699 11.062 -0.3665 -0.3388 0.2070 32734TIP3 H169101 4.610 2.623 11.095 1.8077 1.7954 2.4221 32734TIP3 H269102 4.611 2.725 10.984 -0.3605 -0.4876 0.1597 32735TIP3 OH269103 9.208 6.865 14.353 0.0305 0.2637 0.5076 32735TIP3 H169104 9.167 6.946 14.383 1.0558 0.7941 0.4989 32735TIP3 H269105 9.289 6.858 14.404 1.9721 1.3369 -2.1945 32736TIP3 OH269106 11.610 6.795 2.520 0.4077 0.1672 0.0386 32736TIP3 H169107 11.606 6.715 2.468 1.1297 0.7804 -0.9891 32736TIP3 H269108 11.530 6.793 2.573 -0.1942 -0.6187 -0.8642 32737TIP3 OH269109 1.900 1.820 5.152 0.2787 0.4674 -0.0234 32737TIP3 H169110 1.828 1.836 5.213 -0.9208 0.5441 -1.4075 32737TIP3 H269111 1.910 1.902 5.105 -0.3651 -0.2387 -1.4744 32738TIP3 OH269112 10.800 10.158 12.818 0.0550 -0.3190 0.1394 32738TIP3 H169113 10.724 10.190 12.868 -0.9977 -2.0736 -0.2553 32738TIP3 H269114 10.868 10.145 12.885 -1.7741 -4.0356 1.5661 32739TIP3 OH269115 2.439 1.506 3.656 0.2499 -0.7374 -0.1502 32739TIP3 H169116 2.530 1.519 3.629 -0.3710 2.3172 -1.2173 32739TIP3 H269117 2.397 1.465 3.580 0.0037 1.4001 -1.2473 32740TIP3 OH269118 11.199 1.869 2.823 -0.3449 0.1896 0.6851 32740TIP3 H169119 11.137 1.802 2.795 0.7942 -0.0468 -1.5704 32740TIP3 H269120 11.195 1.935 2.753 0.1696 1.3730 1.7350 32741TIP3 OH269121 7.552 9.086 0.447 0.2208 0.2227 0.3118 32741TIP3 H169122 7.627 9.118 0.397 -0.2096 -0.3458 -0.7324 32741TIP3 H269123 7.576 8.996 0.471 1.0039 0.9239 2.3627 32742TIP3 OH269124 7.075 9.781 14.609 -0.4644 -0.5006 -0.1170 32742TIP3 H169125 7.055 9.823 14.525 2.4589 -1.2459 -1.3367 32742TIP3 H269126 7.168 9.801 14.624 0.1935 -3.6915 0.8792 32743TIP3 OH269127 4.265 4.057 5.389 0.2978 0.8240 -0.5507 32743TIP3 H169128 4.352 4.083 5.418 0.0844 -0.0881 1.0505 32743TIP3 H269129 4.206 4.119 5.433 0.0898 0.8761 -0.9003 32744TIP3 OH269130 7.661 9.613 5.029 0.3709 0.4028 0.4579 32744TIP3 H169131 7.664 9.659 4.945 -0.9348 -0.1266 0.1086 32744TIP3 H269132 7.677 9.682 5.094 0.6276 0.9503 -0.1726 32745TIP3 OH269133 1.306 1.729 0.801 0.5026 0.4363 0.0629 32745TIP3 H169134 1.333 1.782 0.876 0.5418 0.0962 0.2910 32745TIP3 H269135 1.316 1.639 0.830 0.5637 0.2985 -0.3688 32746TIP3 OH269136 8.343 10.760 5.478 0.1074 0.4443 -0.5364 32746TIP3 H169137 8.286 10.684 5.488 0.1023 0.4911 -0.2165 32746TIP3 H269138 8.289 10.825 5.432 0.5445 -0.2349 -2.0754 32747TIP3 OH269139 2.037 11.874 12.011 -0.5597 0.0229 0.1983 32747TIP3 H169140 2.101 11.840 11.948 0.6941 -1.1424 1.9928 32747TIP3 H269141 2.048 11.969 12.007 0.7984 -0.1179 -0.0454 32748TIP3 OH269142 11.781 6.729 11.861 1.1494 -0.9774 -0.0974 32748TIP3 H169143 11.867 6.769 11.871 0.7960 0.3037 -1.7659 32748TIP3 H269144 11.786 6.681 11.779 0.1206 -0.4088 -0.5173 32749TIP3 OH269145 10.726 1.588 4.827 -0.4262 0.0924 -0.0714 32749TIP3 H169146 10.800 1.636 4.789 -2.2939 3.5220 0.2450 32749TIP3 H269147 10.765 1.538 4.899 1.8649 0.0879 -1.2038 32750TIP3 OH269148 9.796 10.870 10.840 0.0177 -0.0673 -0.1563 32750TIP3 H169149 9.870 10.823 10.800 1.7061 1.4445 1.0157 32750TIP3 H269150 9.827 10.895 10.927 -0.5567 3.4559 -0.7861 32751TIP3 OH269151 1.440 11.125 1.851 0.3723 -0.8452 -0.1940 32751TIP3 H169152 1.347 11.108 1.836 -0.5569 -0.1216 3.6086 32751TIP3 H269153 1.466 11.061 1.917 1.8367 0.6099 0.7222 32752TIP3 OH269154 3.565 7.363 13.704 0.0963 -0.5060 -0.1719 32752TIP3 H169155 3.653 7.402 13.704 0.3759 -1.0495 1.8185 32752TIP3 H269156 3.579 7.272 13.681 -0.1327 -0.3261 -1.0993 32753TIP3 OH269157 1.297 0.164 10.569 0.4124 -0.2840 -0.3036 32753TIP3 H169158 1.294 0.183 10.475 0.4655 0.0649 -0.2381 32753TIP3 H269159 1.389 0.147 10.587 0.2821 -1.2176 -0.4738 32754TIP3 OH269160 1.660 5.322 14.379 0.0762 0.5666 -0.4800 32754TIP3 H169161 1.674 5.414 14.358 1.0658 -0.0381 -2.8513 32754TIP3 H269162 1.749 5.288 14.395 -0.3222 0.1138 0.8643 32755TIP3 OH269163 0.860 7.711 3.303 0.1564 0.0169 0.0085 32755TIP3 H169164 0.775 7.744 3.275 -0.0245 -1.5771 -1.4832 32755TIP3 H269165 0.924 7.766 3.257 -0.0312 0.9884 0.8614 32756TIP3 OH269166 4.905 5.155 1.765 -0.1368 0.5980 -0.4464 32756TIP3 H169167 4.856 5.151 1.683 0.4035 2.4884 -0.9210 32756TIP3 H269168 4.964 5.230 1.754 2.6281 -1.3143 0.2405 32757TIP3 OH269169 7.791 11.773 1.292 -0.5559 -0.1100 -0.1158 32757TIP3 H169170 7.838 11.722 1.358 -1.4473 -0.7338 0.0569 32757TIP3 H269171 7.731 11.828 1.343 -0.7627 -0.0879 -0.3815 32758TIP3 OH269172 2.254 7.160 14.347 -0.0125 -0.7333 0.2300 32758TIP3 H169173 2.259 7.220 14.421 1.4295 -1.6378 0.9200 32758TIP3 H269174 2.222 7.213 14.274 2.8946 1.3662 0.3364 32759TIP3 OH269175 0.301 6.672 5.669 -0.1337 0.0534 0.4665 32759TIP3 H169176 0.352 6.752 5.685 -0.7667 1.6437 -3.9387 32759TIP3 H269177 0.367 6.604 5.658 0.5810 0.5007 1.7352 32760TIP3 OH269178 5.131 7.499 10.939 0.0437 -0.2094 -0.0093 32760TIP3 H169179 5.185 7.479 11.016 -0.1735 1.8892 0.7511 32760TIP3 H269180 5.193 7.534 10.875 -0.3448 2.7309 1.0626 32761TIP3 OH269181 4.833 7.789 4.751 0.2908 0.0119 -0.3075 32761TIP3 H169182 4.739 7.797 4.766 0.0426 -1.9473 -0.5714 32761TIP3 H269183 4.846 7.818 4.661 0.0498 0.8449 -0.0834 32762TIP3 OH269184 8.013 0.732 10.222 -0.2309 0.2922 -0.3194 32762TIP3 H169185 7.947 0.755 10.288 -0.7027 -0.1268 -0.6368 32762TIP3 H269186 7.998 0.794 10.150 0.3618 0.8268 0.0078 32763TIP3 OH269187 6.651 3.504 12.982 0.1040 -0.5575 -0.0615 32763TIP3 H169188 6.628 3.423 13.028 1.0991 -0.8210 0.0055 32763TIP3 H269189 6.568 3.539 12.952 -0.2547 -2.4838 -1.5292 32764TIP3 OH269190 2.127 9.257 6.524 -0.2535 0.0893 -0.2607 32764TIP3 H169191 2.142 9.164 6.512 1.3168 0.1894 0.6409 32764TIP3 H269192 2.085 9.286 6.442 0.6067 -1.1184 -1.1597 32765TIP3 OH269193 11.880 0.158 10.765 0.5586 0.5331 -0.4094 32765TIP3 H169194 11.913 0.148 10.675 1.8612 -2.3605 0.2765 32765TIP3 H269195 11.796 0.112 10.764 0.9357 -0.1967 -0.0256 32766TIP3 OH269196 9.957 7.668 15.179 -0.1313 -0.1464 0.9283 32766TIP3 H169197 10.042 7.692 15.217 0.3088 0.1770 -0.2022 32766TIP3 H269198 9.980 7.627 15.095 -1.0631 -0.8972 1.0259 32767TIP3 OH269199 2.219 3.264 10.916 0.6312 -0.0998 0.3258 32767TIP3 H169200 2.146 3.202 10.911 1.1097 -0.5962 -0.8166 32767TIP3 H269201 2.298 3.210 10.914 1.0403 0.4824 0.4710 32768TIP3 OH269202 1.729 0.692 13.646 0.4089 -0.3733 0.1350 32768TIP3 H169203 1.679 0.699 13.565 0.4937 -0.2014 0.0969 32768TIP3 H269204 1.757 0.782 13.665 1.8107 -0.6328 -0.5554 32769TIP3 OH269205 8.359 0.045 11.583 0.0168 -0.1810 0.3295 32769TIP3 H169206 8.377 0.128 11.628 -0.0580 1.1021 -1.9092 32769TIP3 H269207 8.296 0.067 11.515 0.5204 -1.9396 -0.7662 32770TIP3 OH269208 2.707 3.237 0.048 -0.6154 -0.2843 -0.2339 32770TIP3 H169209 2.660 3.247 15.426 -0.5831 0.4587 -0.1648 32770TIP3 H269210 2.753 3.153 0.039 -0.1795 0.0475 -1.1810 32771TIP3 OH269211 4.830 11.769 10.883 0.1523 0.2425 0.5178 32771TIP3 H169212 4.829 11.724 10.799 0.5914 -0.3316 0.8090 32771TIP3 H269213 4.898 11.835 10.874 1.4930 -1.0108 1.0018 32772TIP3 OH269214 6.859 7.334 0.350 -0.2157 -0.6264 0.3800 32772TIP3 H169215 6.882 7.264 0.289 1.0314 -0.4796 0.6496 32772TIP3 H269216 6.772 7.363 0.323 -0.2161 -1.4359 -0.5106 32773TIP3 OH269217 7.419 0.651 10.317 -0.5510 -0.5525 0.7579 32773TIP3 H169218 7.418 0.555 10.316 1.0615 -0.5903 0.6387 32773TIP3 H269219 7.481 0.675 10.249 0.2620 0.5335 1.8399 32774TIP3 OH269220 0.997 7.828 6.683 -0.0538 0.5390 -0.5702 32774TIP3 H169221 1.006 7.910 6.633 -1.2554 1.8970 1.3076 32774TIP3 H269222 1.081 7.819 6.728 0.1185 0.6701 -0.8552 32775TIP3 OH269223 0.324 2.981 6.626 0.3859 0.6001 -0.0969 32775TIP3 H169224 0.270 3.017 6.696 -0.2487 -0.8518 0.1927 32775TIP3 H269225 0.268 2.917 6.583 1.7538 -0.6913 -0.0259 32776TIP3 OH269226 1.141 10.272 0.170 -0.1381 -0.7407 0.2734 32776TIP3 H169227 1.062 10.326 0.168 -0.1475 -0.7898 -1.1451 32776TIP3 H269228 1.112 10.188 0.205 -0.7705 -0.8344 -0.4698 32777TIP3 OH269229 9.659 10.279 2.693 0.1774 -0.1756 0.2214 32777TIP3 H169230 9.610 10.215 2.642 1.9549 -1.6491 0.2822 32777TIP3 H269231 9.662 10.242 2.781 0.4806 0.4316 0.4760 32778TIP3 OH269232 6.224 3.996 3.029 0.2483 0.4096 -0.7614 32778TIP3 H169233 6.227 4.085 3.064 -0.4183 -0.5481 2.0597 32778TIP3 H269234 6.177 3.946 3.096 0.1278 -1.9650 -2.4962 32779TIP3 OH269235 4.146 9.002 11.680 0.1481 -0.4905 -0.0191 32779TIP3 H169236 4.214 9.068 11.674 -0.1053 -0.3097 -1.2924 32779TIP3 H269237 4.184 8.924 11.639 -0.4537 -0.3258 -0.9334 32780TIP3 OH269238 0.619 4.054 4.236 -0.2215 0.1308 0.2929 32780TIP3 H169239 0.618 4.029 4.329 -1.1530 0.6368 0.4227 32780TIP3 H269240 0.565 4.133 4.232 -0.3017 0.0256 -0.7143 32781TIP3 OH269241 6.255 1.315 4.526 0.5436 -0.1329 0.2850 32781TIP3 H169242 6.162 1.297 4.513 0.2587 -0.7379 2.5984 32781TIP3 H269243 6.259 1.352 4.614 2.5374 -0.4933 0.3835 32782TIP3 OH269244 10.264 11.885 4.516 0.6498 0.5752 -0.4612 32782TIP3 H169245 10.237 11.902 4.426 0.7264 1.8933 -0.2616 32782TIP3 H269246 10.359 11.894 4.514 0.6452 0.6727 -0.2380 32783TIP3 OH269247 0.299 11.126 14.156 -0.0449 -0.1925 0.1757 32783TIP3 H169248 0.229 11.060 14.155 0.3093 -0.5864 -1.5104 32783TIP3 H269249 0.334 11.125 14.067 -0.7581 3.0896 -0.2701 32784TIP3 OH269250 0.302 1.999 3.823 -0.0157 -0.0270 -0.0391 32784TIP3 H169251 0.375 1.939 3.807 1.0734 1.7720 -2.5684 32784TIP3 H269252 0.342 2.086 3.822 -1.6501 0.8676 2.6179 32785TIP3 OH269253 8.832 9.605 4.133 0.0438 0.3507 0.4975 32785TIP3 H169254 8.758 9.603 4.194 -0.5223 -1.4741 -0.1994 32785TIP3 H269255 8.792 9.590 4.047 0.8973 2.2726 -0.3011 32786TIP3 OH269256 9.982 9.711 4.103 -0.6083 -0.4709 0.3321 32786TIP3 H169257 10.059 9.757 4.136 -0.3763 -0.2111 -0.5460 32786TIP3 H269258 10.008 9.619 4.100 -0.1049 -0.3091 -0.5595 32787TIP3 OH269259 8.353 4.474 10.671 0.6899 0.7555 -0.2489 32787TIP3 H169260 8.356 4.543 10.605 1.7535 0.5157 -0.4635 32787TIP3 H269261 8.417 4.501 10.737 -0.0800 0.7989 0.5098 32788TIP3 OH269262 5.957 9.377 4.860 0.1270 -0.4471 0.4627 32788TIP3 H169263 5.914 9.331 4.788 -0.2577 0.2913 0.2022 32788TIP3 H269264 5.923 9.336 4.939 -2.6715 1.3519 0.3594 32789TIP3 OH269265 2.745 3.765 13.451 0.3039 -0.5510 -0.2012 32789TIP3 H169266 2.677 3.786 13.387 -0.2210 -0.1897 0.4522 32789TIP3 H269267 2.713 3.685 13.494 0.2434 -0.3356 0.1630 32790TIP3 OH269268 11.982 3.457 5.108 0.1729 0.2768 0.5162 32790TIP3 H169269 11.950 3.540 5.144 0.8221 0.4501 0.6956 32790TIP3 H269270 11.977 3.468 5.013 1.5333 1.0395 0.5107 32791TIP3 OH269271 2.999 1.864 15.435 0.4332 -0.6628 0.3586 32791TIP3 H169272 3.022 1.823 0.057 2.1181 -1.4457 -0.4416 32791TIP3 H269273 3.033 1.953 15.441 -2.2715 0.3841 1.6777 32792TIP3 OH269274 3.345 5.275 11.472 0.2374 -0.1930 0.6822 32792TIP3 H169275 3.295 5.333 11.528 -0.9658 -0.8705 0.3435 32792TIP3 H269276 3.307 5.286 11.385 0.0542 -1.3934 0.5922 32793TIP3 OH269277 4.460 2.695 10.172 -0.1651 -0.5598 0.0792 32793TIP3 H169278 4.435 2.634 10.102 0.2951 -1.7451 0.9218 32793TIP3 H269279 4.554 2.681 10.184 0.4826 1.9881 -1.2660 32794TIP3 OH269280 3.920 3.704 14.601 -0.3147 0.3699 -0.4786 32794TIP3 H169281 3.878 3.663 14.526 -0.0226 -0.3656 -0.2411 32794TIP3 H269282 3.848 3.741 14.652 -0.8559 -2.0944 0.6627 32795TIP3 OH269283 6.869 4.437 10.855 0.1939 0.3160 -0.3525 32795TIP3 H169284 6.898 4.373 10.790 0.0013 -1.0421 0.8376 32795TIP3 H269285 6.936 4.434 10.923 -1.0395 -0.5233 0.9126 32796TIP3 OH269286 9.630 4.758 4.069 -0.3447 -0.8216 0.2497 32796TIP3 H169287 9.627 4.850 4.095 -2.6999 -0.7935 0.1550 32796TIP3 H269288 9.691 4.755 3.996 -0.8763 0.8586 -0.3165 32797TIP3 OH269289 2.548 11.357 1.858 -0.3636 -0.8795 -0.0037 32797TIP3 H169290 2.456 11.383 1.868 -0.6489 -1.8598 -0.0159 32797TIP3 H269291 2.575 11.396 1.775 -1.5846 -2.8436 -1.4025 32798TIP3 OH269292 5.032 8.785 11.269 -0.4556 0.4400 0.5148 32798TIP3 H169293 4.989 8.725 11.209 0.4235 -0.0403 0.3434 32798TIP3 H269294 4.972 8.792 11.343 -0.1732 -1.3860 0.9691 32799TIP3 OH269295 7.245 1.198 13.662 0.4408 0.1078 0.0043 32799TIP3 H169296 7.299 1.266 13.622 0.4130 -0.2178 -0.5993 32799TIP3 H269297 7.171 1.188 13.602 -0.8112 1.2049 1.2780 32800TIP3 OH269298 1.856 3.177 13.657 0.3258 0.0096 -0.5942 32800TIP3 H169299 1.841 3.194 13.564 -0.8194 1.0244 -0.2582 32800TIP3 H269300 1.776 3.208 13.700 0.7111 -0.7139 0.7070 32801TIP3 OH269301 5.735 5.880 10.761 0.5087 0.1538 0.0056 32801TIP3 H169302 5.718 5.924 10.678 0.5649 0.6415 0.2481 32801TIP3 H269303 5.685 5.798 10.756 -0.7948 0.9144 0.1373 32802TIP3 OH269304 9.974 6.757 14.887 -0.6259 -0.3168 0.2743 32802TIP3 H169305 9.951 6.813 14.961 -0.4945 0.6070 -0.3715 32802TIP3 H269306 10.055 6.713 14.913 0.6275 1.6305 -0.1298 32803TIP3 OH269307 7.246 1.619 2.392 0.0827 -0.1020 -0.7663 32803TIP3 H169308 7.322 1.677 2.384 -0.7737 0.8244 -4.2439 32803TIP3 H269309 7.200 1.649 2.470 1.3060 1.8567 -0.7422 32804TIP3 OH269310 8.878 4.530 0.616 -0.1904 0.0601 0.2060 32804TIP3 H169311 8.881 4.462 0.548 1.3338 -1.2370 1.4852 32804TIP3 H269312 8.786 4.554 0.621 -0.3802 0.0904 -2.1874 32805TIP3 OH269313 3.053 0.641 1.650 -0.1250 0.1866 0.2004 32805TIP3 H169314 3.052 0.550 1.620 -0.6283 0.2488 0.0025 32805TIP3 H269315 3.127 0.647 1.710 -1.7568 -1.0901 2.4857 32806TIP3 OH269316 9.457 6.642 10.741 0.8826 -0.1272 -0.2688 32806TIP3 H169317 9.509 6.714 10.705 -0.5850 1.2310 0.2031 32806TIP3 H269318 9.400 6.684 10.805 1.7385 -2.1228 1.8998 32807TIP3 OH269319 1.144 8.734 12.067 -0.2658 0.2638 0.3834 32807TIP3 H169320 1.075 8.775 12.014 0.3602 0.2893 -0.4344 32807TIP3 H269321 1.226 8.759 12.023 0.2606 0.0957 1.2406 32808TIP3 OH269322 7.042 2.510 12.412 0.1516 0.6726 0.1715 32808TIP3 H169323 7.116 2.449 12.409 0.2962 0.8742 -2.3551 32808TIP3 H269324 6.967 2.455 12.436 0.4405 -0.3689 -1.1992 32809TIP3 OH269325 10.528 11.733 10.961 -0.4544 0.3142 0.1018 32809TIP3 H169326 10.493 11.743 11.050 -1.2326 -0.5907 -0.0842 32809TIP3 H269327 10.461 11.772 10.905 -0.2567 0.3256 -0.1245 32810TIP3 OH269328 2.041 3.290 3.092 -0.2819 -0.2070 -0.4163 32810TIP3 H169329 2.135 3.297 3.103 -0.5260 1.0049 1.1937 32810TIP3 H269330 2.028 3.291 2.997 1.1787 2.3374 -0.6772 32811TIP3 OH269331 7.630 11.230 14.574 0.1977 0.2582 -0.5130 32811TIP3 H169332 7.541 11.266 14.578 0.3735 0.6280 0.2265 32811TIP3 H269333 7.661 11.253 14.487 -0.5377 -0.1329 -0.8910 32812TIP3 OH269334 8.866 10.433 14.309 0.5571 -0.2069 0.5410 32812TIP3 H169335 8.798 10.421 14.242 0.1057 -1.3687 1.1857 32812TIP3 H269336 8.885 10.527 14.306 1.6204 -0.4066 -2.2476 32813TIP3 OH269337 3.410 1.352 1.137 0.1583 0.0963 -0.0309 32813TIP3 H169338 3.438 1.292 1.206 0.9069 -0.3914 -0.7298 32813TIP3 H269339 3.316 1.337 1.128 -0.2597 1.2869 1.9208 32814TIP3 OH269340 10.426 11.047 10.812 -0.3073 -0.3297 -0.1093 32814TIP3 H169341 10.386 11.110 10.872 0.1356 -1.2280 1.1627 32814TIP3 H269342 10.352 11.002 10.772 -0.6444 -1.4807 1.6888 32815TIP3 OH269343 10.928 9.272 0.526 -0.3620 0.2738 0.0812 32815TIP3 H169344 10.909 9.364 0.542 -0.6842 0.7013 -2.4002 32815TIP3 H269345 10.844 9.233 0.505 0.1679 0.1723 -2.0587 32816TIP3 OH269346 7.380 3.053 5.186 0.0698 0.2574 0.2134 32816TIP3 H169347 7.470 3.087 5.182 -0.0740 0.5875 -0.4299 32816TIP3 H269348 7.326 3.126 5.155 -0.3085 -0.3446 -0.5724 32817TIP3 OH269349 2.986 10.837 10.552 0.4988 0.1885 0.5843 32817TIP3 H169350 2.968 10.825 10.459 0.0555 1.5619 0.4617 32817TIP3 H269351 2.941 10.764 10.595 -0.1880 0.1325 -0.2059 32818TIP3 OH269352 9.830 1.680 10.624 -0.1325 -0.3413 0.0658 32818TIP3 H169353 9.923 1.683 10.603 -0.3402 0.3225 -0.8645 32818TIP3 H269354 9.787 1.720 10.547 -1.0565 0.9593 1.2073 32819TIP3 OH269355 4.179 3.621 0.624 0.4933 0.1018 -0.0940 32819TIP3 H169356 4.089 3.587 0.621 0.1114 0.9512 0.9561 32819TIP3 H269357 4.179 3.682 0.697 1.5618 1.2274 -0.9922 32820TIP3 OH269358 0.183 11.528 3.669 0.0845 0.1966 0.1419 32820TIP3 H169359 0.167 11.542 3.762 1.0350 0.2477 0.3043 32820TIP3 H269360 0.174 11.615 3.629 1.6204 0.5357 0.4913 32821TIP3 OH269361 11.358 6.197 4.411 -0.5713 -0.2227 -0.3618 32821TIP3 H169362 11.345 6.184 4.505 0.9744 1.5992 0.1675 32821TIP3 H269363 11.277 6.165 4.371 -1.6934 -0.0954 1.6765 32822TIP3 OH269364 9.925 7.734 3.535 0.1489 -0.1085 -0.2628 32822TIP3 H169365 9.883 7.737 3.449 0.2948 2.7438 -0.3309 32822TIP3 H269366 10.013 7.767 3.519 -0.8247 3.7918 1.3848 32823TIP3 OH269367 1.802 9.697 14.666 -0.0388 0.2487 0.3311 32823TIP3 H169368 1.756 9.780 14.680 -0.0765 -0.0935 2.6873 32823TIP3 H269369 1.864 9.691 14.739 0.9093 -1.1766 -0.5348 32824TIP3 OH269370 10.425 5.047 1.420 -0.2986 -0.8319 0.3045 32824TIP3 H169371 10.346 5.057 1.367 -1.7396 -0.1101 2.4238 32824TIP3 H269372 10.429 5.127 1.473 1.8794 -0.8518 0.2759 32825TIP3 OH269373 1.949 0.322 5.331 0.2533 -0.2506 -0.0123 32825TIP3 H169374 2.008 0.374 5.386 0.0600 -1.0781 0.9978 32825TIP3 H269375 1.874 0.303 5.387 -2.5127 3.2491 -2.0667 32826TIP3 OH269376 0.807 5.987 10.545 -0.0637 -0.3591 0.1961 32826TIP3 H169377 0.828 5.921 10.612 0.2254 -0.1740 0.2909 32826TIP3 H269378 0.827 6.071 10.587 -2.3075 -0.0473 0.7986 32827TIP3 OH269379 8.449 9.892 2.691 0.2672 -0.5340 -0.3063 32827TIP3 H169380 8.440 9.986 2.708 -1.1665 -1.1027 2.6832 32827TIP3 H269381 8.359 9.860 2.684 0.7413 -1.6223 -1.9767 32828TIP3 OH269382 3.741 11.444 13.206 -0.3763 -0.8767 0.6897 32828TIP3 H169383 3.646 11.450 13.193 -0.5727 -0.1365 2.2314 32828TIP3 H269384 3.768 11.370 13.151 -1.3545 0.6665 -2.0809 32829TIP3 OH269385 1.051 8.184 4.593 -0.2520 -0.3786 -1.0481 32829TIP3 H169386 1.018 8.172 4.682 0.8648 2.4191 -0.1451 32829TIP3 H269387 0.975 8.218 4.543 -0.6267 -1.0264 -0.9249 32830TIP3 OH269388 7.348 2.878 11.800 -0.4321 -0.0314 0.0531 32830TIP3 H169389 7.305 2.842 11.877 -1.5510 -0.0953 -0.5823 32830TIP3 H269390 7.394 2.803 11.761 -1.8003 -0.5453 -0.6237 32831TIP3 OH269391 6.758 5.381 0.971 0.0118 0.6654 0.3960 32831TIP3 H169392 6.851 5.402 0.967 0.7020 -1.7195 2.0759 32831TIP3 H269393 6.728 5.422 1.052 -0.0057 0.0191 0.7151 32832TIP3 OH269394 4.663 10.439 13.880 0.0706 -0.5241 0.3906 32832TIP3 H169395 4.710 10.449 13.797 -0.1187 1.0290 0.4419 32832TIP3 H269396 4.725 10.469 13.947 -0.8058 1.1430 0.5005 32833TIP3 OH269397 0.555 6.811 4.240 -0.0945 -0.0580 0.1321 32833TIP3 H169398 0.538 6.721 4.268 -3.7596 0.7640 1.1690 32833TIP3 H269399 0.527 6.813 4.148 -2.7969 0.4924 0.8625 32834TIP3 OH269400 9.939 4.358 1.235 0.1144 -0.4471 0.3495 32834TIP3 H169401 9.869 4.418 1.207 0.7139 0.0581 -0.0828 32834TIP3 H269402 9.932 4.358 1.331 -0.3323 -0.2145 0.3211 32835TIP3 OH269403 5.998 9.372 11.529 0.0780 0.5386 0.0181 32835TIP3 H169404 6.089 9.377 11.499 0.0975 0.2013 0.0191 32835TIP3 H269405 5.948 9.346 11.451 0.2652 -1.3831 0.4832 32836TIP3 OH269406 10.668 2.127 12.293 0.0263 0.0662 -0.2650 32836TIP3 H169407 10.651 2.116 12.199 -1.3143 -0.6317 0.0259 32836TIP3 H269408 10.581 2.142 12.331 0.6862 1.5261 0.7234 32837TIP3 OH269409 0.690 10.745 11.670 0.1230 0.3631 0.0000 32837TIP3 H169410 0.783 10.727 11.660 -0.0135 -0.3517 -0.0420 32837TIP3 H269411 0.651 10.661 11.695 -0.2041 1.0906 2.1733 32838TIP3 OH269412 8.914 9.883 3.936 -0.4350 -0.9123 -0.2267 32838TIP3 H169413 8.877 9.936 3.866 0.2166 -1.2784 -0.8634 32838TIP3 H269414 8.914 9.794 3.901 -1.7897 -1.4162 0.9276 32839TIP3 OH269415 10.623 0.780 11.100 -0.0444 -0.4748 -0.1811 32839TIP3 H169416 10.585 0.709 11.152 -1.6808 -1.2149 -2.2358 32839TIP3 H269417 10.548 0.833 11.074 0.8781 0.6456 -0.6282 32840TIP3 OH269418 0.023 8.094 3.736 0.2811 0.1228 -0.6939 32840TIP3 H169419 0.075 8.146 3.797 -1.2721 0.3315 0.5186 32840TIP3 H269420 0.015 8.150 3.659 2.1153 -0.0692 -1.0761 32841TIP3 OH269421 0.362 2.146 1.245 0.1012 -0.5647 0.8658 32841TIP3 H169422 0.337 2.238 1.233 2.0064 0.0873 1.5616 32841TIP3 H269423 0.381 2.138 1.338 0.6556 -1.4813 0.6867 32842TIP3 OH269424 7.901 2.493 9.538 -0.2249 -0.4914 -0.3928 32842TIP3 H169425 7.808 2.485 9.558 0.0312 0.7744 1.5012 32842TIP3 H269426 7.910 2.579 9.497 0.1355 -0.5544 -0.4490 32843TIP3 OH269427 7.253 5.406 1.302 0.0742 0.3413 -0.4833 32843TIP3 H169428 7.275 5.465 1.374 0.6454 -1.9497 1.3164 32843TIP3 H269429 7.196 5.340 1.341 0.9314 -1.3517 -1.9602 32844TIP3 OH269430 6.773 4.090 3.080 0.4326 -0.3025 0.2760 32844TIP3 H169431 6.852 4.141 3.100 0.0493 0.5020 -0.1896 32844TIP3 H269432 6.763 4.099 2.986 -0.2955 -0.2707 0.3520 32845TIP3 OH269433 5.358 8.627 9.302 -0.4815 0.0256 -0.2933 32845TIP3 H169434 5.296 8.665 9.363 0.5890 0.2953 0.6659 32845TIP3 H269435 5.354 8.684 9.225 -1.1886 0.2032 -0.1323 32846TIP3 OH269436 9.378 6.058 1.133 -0.1197 0.6683 -0.3240 32846TIP3 H169437 9.371 6.124 1.064 1.9287 1.9529 0.5794 32846TIP3 H269438 9.443 5.996 1.101 -1.4609 -0.5034 -0.8329 32847TIP3 OH269439 0.369 5.633 4.367 -0.3621 0.5751 0.4717 32847TIP3 H169440 0.286 5.609 4.327 1.4891 -0.3488 -3.3367 32847TIP3 H269441 0.376 5.728 4.353 -0.1405 0.4027 -0.7083 32848TIP3 OH269442 12.073 7.335 15.235 0.0193 -0.2354 0.2490 32848TIP3 H169443 12.024 7.392 15.176 1.2101 -0.6974 -1.2330 32848TIP3 H269444 12.007 7.277 15.273 -0.9507 0.9332 0.3989 32849TIP3 OH269445 2.768 9.909 1.142 -0.4903 -0.3436 -0.0742 32849TIP3 H169446 2.772 9.882 1.233 2.8810 1.7796 0.5620 32849TIP3 H269447 2.680 9.947 1.132 -0.9347 -0.6065 2.2369 32850TIP3 OH269448 8.649 2.494 11.740 -0.2445 0.1419 0.1143 32850TIP3 H169449 8.713 2.454 11.799 0.3836 -0.9324 -1.2196 32850TIP3 H269450 8.679 2.469 11.653 -3.3108 -1.7489 -0.5543 32851TIP3 OH269451 6.664 1.665 11.004 0.1552 -0.4261 -0.0441 32851TIP3 H169452 6.609 1.588 11.018 -0.7372 0.5726 2.7383 32851TIP3 H269453 6.702 1.653 10.917 -1.2669 -3.1463 -0.3849 32852TIP3 OH269454 4.810 3.156 13.566 0.5888 -0.4832 0.3116 32852TIP3 H169455 4.758 3.215 13.512 -0.9129 -1.5404 0.5538 32852TIP3 H269456 4.895 3.200 13.575 -0.6817 2.0017 1.1065 32853TIP3 OH269457 5.985 1.201 0.411 -0.3210 -0.2999 -0.2499 32853TIP3 H169458 5.942 1.137 0.354 -0.0928 1.0704 -2.0659 32853TIP3 H269459 5.916 1.266 0.429 0.5029 1.1927 -2.0653 32854TIP3 OH269460 5.600 4.465 11.715 -0.3514 0.0573 -0.3782 32854TIP3 H169461 5.593 4.370 11.706 1.6745 -0.1081 -0.8152 32854TIP3 H269462 5.557 4.485 11.798 -1.3507 -1.1532 -0.5815 32855TIP3 OH269463 10.145 3.390 15.268 0.3511 -0.3496 0.1411 32855TIP3 H169464 10.071 3.370 15.211 -0.7697 -0.7946 1.7021 32855TIP3 H269465 10.107 3.402 15.355 1.2179 5.4300 0.1427 32856TIP3 OH269466 11.795 6.564 11.638 0.6677 -0.0956 -0.7002 32856TIP3 H169467 11.847 6.489 11.611 -0.0159 -0.4435 -1.0535 32856TIP3 H269468 11.734 6.530 11.703 1.9759 0.6369 0.9988 32857TIP3 OH269469 4.237 0.896 10.713 0.3504 0.3669 -0.4263 32857TIP3 H169470 4.154 0.941 10.726 0.3456 0.6771 -1.5047 32857TIP3 H269471 4.279 0.942 10.641 1.7924 0.6785 0.5757 32858TIP3 OH269472 12.044 4.662 0.367 0.0098 0.4776 0.0898 32858TIP3 H169473 12.051 4.712 0.286 1.2501 1.3268 0.6814 32858TIP3 H269474 11.961 4.616 0.361 1.3767 -1.9398 -3.0386 32859TIP3 OH269475 1.976 11.423 12.878 -0.0405 -0.4073 0.2598 32859TIP3 H169476 1.943 11.415 12.967 -1.0275 0.2557 -0.0304 32859TIP3 H269477 1.902 11.457 12.828 1.0023 0.8472 -0.4863 32860TIP3 OH269478 6.442 1.052 14.186 -0.1858 0.1112 0.0880 32860TIP3 H169479 6.508 1.064 14.255 -1.3807 2.7059 0.9143 32860TIP3 H269480 6.492 1.042 14.105 1.2338 -2.0140 1.1142 32861TIP3 OH269481 6.626 2.449 9.775 -0.0224 0.6321 -0.6742 32861TIP3 H169482 6.679 2.502 9.716 0.0902 1.4213 0.1101 32861TIP3 H269483 6.607 2.507 9.848 -0.0278 -0.3666 0.1406 32862TIP3 OH269484 4.732 11.501 2.727 0.4068 0.1468 0.2019 32862TIP3 H169485 4.664 11.469 2.669 -0.4512 -0.8415 1.6704 32862TIP3 H269486 4.808 11.444 2.709 0.0598 -0.3285 0.2257 32863TIP3 OH269487 3.297 3.529 1.245 -0.0519 -0.7400 -0.2977 32863TIP3 H169488 3.270 3.510 1.156 0.2234 -0.1941 -0.5036 32863TIP3 H269489 3.263 3.617 1.263 0.2998 -0.6526 -0.0375 32864TIP3 OH269490 9.953 2.589 1.445 0.4563 -0.3286 -0.3936 32864TIP3 H169491 9.954 2.669 1.392 1.3612 0.4029 0.6980 32864TIP3 H269492 10.034 2.544 1.423 0.5966 -0.2701 -0.0032 32865TIP3 OH269493 10.598 7.185 13.064 -0.1893 -0.3532 -0.4221 32865TIP3 H169494 10.616 7.264 13.013 2.0024 0.3605 1.2501 32865TIP3 H269495 10.570 7.218 13.150 1.7828 -1.2698 0.6551 32866TIP3 OH269496 5.357 5.083 15.430 -0.0817 -0.0576 -0.4233 32866TIP3 H169497 5.393 5.169 15.451 0.7697 -0.0792 -1.6869 32866TIP3 H269498 5.361 5.077 15.335 1.9255 -2.3123 -0.3011 32867TIP3 OH269499 3.598 10.865 4.500 0.7477 0.1569 -0.0948 32867TIP3 H169500 3.583 10.898 4.412 0.3394 2.4680 0.7913 32867TIP3 H269501 3.538 10.790 4.508 0.0656 0.5367 -1.4174 32868TIP3 OH269502 8.791 3.895 10.332 0.3476 -0.3942 0.2206 32868TIP3 H169503 8.859 3.879 10.397 0.3662 -1.1639 0.0171 32868TIP3 H269504 8.838 3.910 10.251 0.2973 -0.1045 0.2414 32869TIP3 OH269505 9.765 1.588 15.075 -0.4153 -0.2081 -0.2046 32869TIP3 H169506 9.713 1.629 15.006 -1.8436 -1.4461 0.0829 32869TIP3 H269507 9.742 1.636 15.154 -0.2825 -0.0476 -0.2645 32870TIP3 OH269508 10.916 10.806 12.049 0.3440 -0.3841 -0.4205 32870TIP3 H169509 10.950 10.822 12.137 0.0639 0.3880 -0.4375 32870TIP3 H269510 10.822 10.822 12.057 -0.0190 -2.3335 -0.4082 32871TIP3 OH269511 7.774 11.741 10.304 0.0718 0.4687 0.6639 32871TIP3 H169512 7.842 11.780 10.250 -0.3032 -1.6731 -1.5324 32871TIP3 H269513 7.697 11.796 10.288 0.3463 0.7217 0.1845 32872TIP3 OH269514 0.011 11.833 5.189 -0.3448 0.3620 -0.3962 32872TIP3 H169515 0.020 11.872 5.102 -0.4053 1.4997 0.0844 32872TIP3 H269516 12.056 11.875 5.226 -1.7570 -1.8520 -0.6676 32873TIP3 OH269517 6.783 5.087 12.440 0.0157 -0.3690 0.3086 32873TIP3 H169518 6.692 5.105 12.416 0.2420 -0.6675 -0.8380 32873TIP3 H269519 6.778 5.052 12.528 -0.8784 0.6564 0.6856 32874TIP3 OH269520 9.704 0.410 3.289 0.8914 -0.2547 -0.0404 32874TIP3 H169521 9.651 0.471 3.238 -0.0918 -1.4373 -0.4937 32874TIP3 H269522 9.795 0.436 3.271 0.5521 -0.1552 -1.7842 32875TIP3 OH269523 0.444 5.591 15.127 0.0542 -0.1450 -0.6744 32875TIP3 H169524 0.500 5.518 15.152 1.4210 1.0771 -0.0106 32875TIP3 H269525 0.355 5.557 15.135 0.4598 -0.7000 3.2991 32876TIP3 OH269526 1.550 0.210 11.034 0.3868 -0.0260 0.8100 32876TIP3 H169527 1.639 0.199 10.999 0.8170 0.8176 1.6016 32876TIP3 H269528 1.518 0.121 11.045 0.6517 -0.3386 -0.6511 32877TIP3 OH269529 6.805 7.156 12.659 0.5608 0.1424 0.0718 32877TIP3 H169530 6.848 7.074 12.684 -0.9824 -0.2826 1.5161 32877TIP3 H269531 6.838 7.220 12.722 0.7058 0.3134 -0.1779 32878TIP3 OH269532 4.052 3.687 12.694 -0.1017 -0.4493 -0.0834 32878TIP3 H169533 4.036 3.626 12.621 -0.8583 -1.4027 0.8515 32878TIP3 H269534 4.109 3.639 12.753 1.4635 0.7580 -0.5588 32879TIP3 OH269535 10.469 10.025 4.758 0.3153 0.5605 0.3631 32879TIP3 H169536 10.446 10.005 4.849 -0.2057 0.3854 0.1959 32879TIP3 H269537 10.491 10.118 4.759 -0.9916 0.8849 0.4221 32880TIP3 OH269538 7.262 1.372 14.064 0.2670 0.8025 0.7219 32880TIP3 H169539 7.232 1.417 13.984 1.8392 0.5579 -0.0515 32880TIP3 H269540 7.345 1.416 14.086 0.7661 -0.3233 1.1721 32881TIP3 OH269541 3.877 4.713 14.077 0.0288 -0.0221 -0.3141 32881TIP3 H169542 3.826 4.774 14.024 1.2235 0.6110 -0.7839 32881TIP3 H269543 3.813 4.649 14.109 -0.8074 -0.1046 -2.0715 32882TIP3 OH269544 0.841 7.722 5.069 0.3263 0.5828 -0.6397 32882TIP3 H169545 0.857 7.670 5.148 1.1066 1.8110 0.0466 32882TIP3 H269546 0.922 7.715 5.019 0.6384 1.5419 -0.2887 32883TIP3 OH269547 10.601 1.327 12.799 -0.6399 0.1955 -0.5741 32883TIP3 H169548 10.513 1.310 12.834 -0.7882 1.8991 -0.0351 32883TIP3 H269549 10.648 1.368 12.871 0.9498 -1.6042 -0.5429 32884TIP3 OH269550 4.916 2.432 1.646 -0.5753 0.3509 0.4955 32884TIP3 H169551 4.993 2.409 1.697 -0.8595 0.3229 0.9203 32884TIP3 H269552 4.946 2.431 1.555 -0.2460 -0.3424 0.6020 32885TIP3 OH269553 3.676 8.788 0.429 0.5553 -0.1331 -0.0137 32885TIP3 H169554 3.691 8.828 0.343 -0.6152 -0.3330 -0.3261 32885TIP3 H269555 3.649 8.861 0.485 -1.3268 -0.4023 -0.5181 32886TIP3 OH269556 8.404 2.715 15.023 -0.2122 0.0422 -0.6267 32886TIP3 H169557 8.488 2.761 15.028 -1.3098 2.1108 -0.2191 32886TIP3 H269558 8.407 2.650 15.093 0.9038 0.3342 -0.3927 32887TIP3 OH269559 10.285 7.180 0.056 -0.6100 0.4669 -0.0028 32887TIP3 H169560 10.200 7.219 0.040 -0.7545 0.7102 1.2177 32887TIP3 H269561 10.266 7.089 0.078 -0.4717 0.2850 -0.6350 32888TIP3 OH269562 3.916 10.568 14.259 0.4361 -0.0538 -0.3005 32888TIP3 H169563 3.832 10.592 14.296 0.5896 -2.2338 1.7509 32888TIP3 H269564 3.927 10.624 14.182 -2.2679 1.1563 0.1169 32889TIP3 OH269565 7.536 0.211 14.634 -0.3406 0.3570 -0.2887 32889TIP3 H169566 7.511 0.290 14.586 -2.8634 0.6805 1.3196 32889TIP3 H269567 7.611 0.238 14.687 -1.2096 1.7787 0.2987 32890TIP3 OH269568 10.658 9.796 2.058 -0.3814 0.0073 -0.1515 32890TIP3 H169569 10.630 9.875 2.105 -1.0595 -0.6851 0.6267 32890TIP3 H269570 10.652 9.822 1.965 1.9647 1.7088 0.0875 32891TIP3 OH269571 3.946 5.689 14.749 -0.0175 0.4333 0.6153 32891TIP3 H169572 3.857 5.723 14.746 -0.0423 0.6413 2.3001 32891TIP3 H269573 3.944 5.621 14.817 1.2683 1.0635 1.3393 32892TIP3 OH269574 6.642 5.340 15.117 0.2666 -0.3807 -0.9329 32892TIP3 H169575 6.641 5.370 15.208 0.6136 -0.8221 -0.7835 32892TIP3 H269576 6.553 5.307 15.102 -0.0068 0.3561 -0.9810 32893TIP3 OH269577 0.164 6.624 10.635 0.0134 0.1657 0.1486 32893TIP3 H169578 0.095 6.690 10.639 0.4792 0.6536 0.1072 32893TIP3 H269579 0.245 6.673 10.625 0.2342 -0.4422 -1.4620 32894TIP3 OH269580 10.008 0.832 13.283 -0.2165 0.0816 0.1522 32894TIP3 H169581 10.032 0.870 13.368 -0.5968 -0.9986 0.7577 32894TIP3 H269582 10.031 0.739 13.291 -0.0205 0.0191 -1.0286 32895TIP3 OH269583 9.813 7.280 13.775 -0.2508 -0.1195 -0.1560 32895TIP3 H169584 9.743 7.300 13.714 -1.2532 -0.4759 0.8429 32895TIP3 H269585 9.774 7.290 13.862 0.7353 -0.9821 0.4213 32896TIP3 OH269586 3.899 4.215 0.200 -0.6010 -0.0797 -0.4281 32896TIP3 H169587 3.968 4.249 0.257 0.1136 -0.8215 -0.8555 32896TIP3 H269588 3.848 4.157 0.257 -0.9052 0.4854 -0.1081 32897TIP3 OH269589 4.013 1.460 11.762 -0.2437 0.3301 0.8435 32897TIP3 H169590 3.966 1.435 11.841 1.2436 -1.3246 1.2770 32897TIP3 H269591 4.099 1.419 11.771 0.5666 1.4942 -0.8702 32898TIP3 OH269592 9.774 10.889 14.029 -0.4741 0.1237 -0.1657 32898TIP3 H169593 9.765 10.819 13.964 0.1858 -0.4396 0.3470 32898TIP3 H269594 9.754 10.848 14.113 0.3518 0.4344 0.1961 32899TIP3 OH269595 4.205 9.265 3.333 0.2312 -0.2481 -0.2694 32899TIP3 H169596 4.151 9.311 3.397 0.3080 -1.4655 0.7214 32899TIP3 H269597 4.170 9.175 3.333 -0.5988 0.0089 -2.9114 32900TIP3 OH269598 1.670 11.339 5.229 -0.0083 0.1646 -0.1806 32900TIP3 H169599 1.709 11.343 5.142 -0.1535 -0.4948 -0.2861 32900TIP3 H269600 1.739 11.369 5.288 0.7937 -1.2679 -0.3368 32901TIP3 OH269601 1.866 8.888 11.607 -0.3409 0.5145 -0.3820 32901TIP3 H169602 1.906 8.896 11.694 0.1065 -2.1425 -0.2543 32901TIP3 H269603 1.932 8.919 11.546 0.1323 0.4510 0.0963 32902TIP3 OH269604 6.723 12.051 2.518 0.0947 -0.5670 -0.2812 32902TIP3 H169605 6.709 0.021 2.533 1.2726 0.2274 -3.4433 32902TIP3 H269606 6.816 12.044 2.496 -0.0084 -2.4708 -0.2963 32903TIP3 OH269607 1.520 7.103 0.560 -0.2352 -0.1646 0.4209 32903TIP3 H169608 1.547 7.119 0.651 0.5036 -0.3831 0.2477 32903TIP3 H269609 1.457 7.172 0.541 -1.2131 -0.7294 1.4420 32904TIP3 OH269610 10.363 4.060 11.095 0.6972 -0.3877 -0.0364 32904TIP3 H169611 10.390 4.104 11.014 2.4736 -0.2667 0.5727 32904TIP3 H269612 10.408 3.975 11.092 1.5690 0.0044 1.2493 32905TIP3 OH269613 9.574 10.733 15.023 0.6176 -0.4106 -0.1393 32905TIP3 H169614 9.536 10.692 14.946 -1.3798 0.4045 0.3334 32905TIP3 H269615 9.625 10.806 14.989 -0.5536 0.1740 -0.7130 32906TIP3 OH269616 10.844 3.882 13.074 -0.0336 -0.0634 0.2739 32906TIP3 H169617 10.873 3.793 13.093 1.1116 0.2240 -0.0204 32906TIP3 H269618 10.862 3.894 12.981 1.2124 0.9386 0.6040 32907TIP3 OH269619 11.093 1.314 13.492 0.3842 0.0761 0.1007 32907TIP3 H169620 11.129 1.260 13.562 0.3066 -1.3727 -0.9157 32907TIP3 H269621 11.105 1.261 13.413 -2.5672 0.1398 -0.5082 32908TIP3 OH269622 4.546 1.557 4.249 0.1445 0.3288 -0.3349 32908TIP3 H169623 4.512 1.643 4.274 0.2506 0.1833 0.3387 32908TIP3 H269624 4.468 1.503 4.237 0.0872 -0.2118 1.9522 32909TIP3 OH269625 4.881 0.066 0.965 0.2153 -0.2296 -0.0311 32909TIP3 H169626 4.959 0.076 0.910 -0.8280 1.8387 -1.2743 32909TIP3 H269627 4.887 0.139 1.027 -1.5093 1.0035 -1.2300 32910TIP3 OH269628 0.158 5.227 5.547 -0.5783 -0.5471 0.1102 32910TIP3 H169629 0.245 5.207 5.582 -0.4744 -2.0844 -0.9370 32910TIP3 H269630 0.173 5.246 5.455 -1.2363 0.3471 0.1700 32911TIP3 OH269631 1.732 7.508 10.865 -0.8080 0.1533 -0.3773 32911TIP3 H169632 1.664 7.445 10.839 -0.6774 0.4000 -1.3539 32911TIP3 H269633 1.730 7.507 10.961 -0.5796 -1.5797 -0.3656 32912TIP3 OH269634 8.621 11.094 2.828 -0.0002 -0.0516 0.6181 32912TIP3 H169635 8.694 11.046 2.868 -1.0363 -1.1753 1.2213 32912TIP3 H269636 8.650 11.111 2.738 0.1207 -2.5158 0.1332 32913TIP3 OH269637 10.545 11.972 2.725 0.0211 -0.6965 -0.1961 32913TIP3 H169638 10.592 11.946 2.646 0.0878 2.0126 -1.1427 32913TIP3 H269639 10.594 11.931 2.796 1.6154 -0.9484 -1.3771 32914TIP3 OH269640 3.169 5.893 11.375 -0.2547 -0.6070 -0.3757 32914TIP3 H169641 3.249 5.935 11.343 1.1158 0.9553 4.2917 32914TIP3 H269642 3.193 5.801 11.384 0.7394 -0.3180 0.0778 32915TIP3 OH269643 9.045 9.339 14.745 0.7402 0.3278 0.1009 32915TIP3 H169644 8.973 9.402 14.750 -0.8345 -1.3578 0.0165 32915TIP3 H269645 9.080 9.334 14.834 -1.2889 -1.0180 0.8862 32916TIP3 OH269646 5.758 11.410 11.362 0.0625 0.3323 0.3323 32916TIP3 H169647 5.663 11.399 11.366 0.2484 -1.6875 0.4900 32916TIP3 H269648 5.790 11.325 11.332 1.8596 0.7760 0.8708 32917TIP3 OH269649 10.503 3.893 13.797 -0.0601 0.1857 -0.2072 32917TIP3 H169650 10.439 3.952 13.757 -0.2005 0.0915 -0.1222 32917TIP3 H269651 10.539 3.843 13.723 0.0657 0.3857 -0.2806 32918TIP3 OH269652 4.603 6.800 9.694 -0.0239 0.0350 0.3496 32918TIP3 H169653 4.594 6.771 9.603 -0.4019 -3.6360 1.3931 32918TIP3 H269654 4.516 6.832 9.717 -0.0769 0.4596 -0.4037 32919TIP3 OH269655 9.010 11.760 2.240 -0.8260 -0.1211 0.1634 32919TIP3 H169656 8.989 11.733 2.151 -0.7325 0.0317 0.0942 32919TIP3 H269657 9.076 11.698 2.270 -0.8147 -0.1373 0.1045 32920TIP3 OH269658 7.572 10.565 11.949 -0.1341 -0.1293 0.4213 32920TIP3 H169659 7.529 10.636 11.899 -0.0136 0.2350 0.8313 32920TIP3 H269660 7.624 10.519 11.884 -0.0016 0.3266 0.1991 32921TIP3 OH269661 9.672 7.346 3.291 -0.0102 0.0857 -0.4732 32921TIP3 H169662 9.577 7.346 3.306 -0.2126 3.5896 -0.8925 32921TIP3 H269663 9.681 7.359 3.197 0.9674 -1.0562 -0.5611 32922TIP3 OH269664 0.774 1.254 0.356 -0.3545 0.1441 0.0716 32922TIP3 H169665 0.818 1.169 0.347 2.0274 1.4137 -1.4211 32922TIP3 H269666 0.730 1.268 0.272 -1.2624 0.1324 0.5361 32923TIP3 OH269667 2.747 3.913 3.547 -0.0853 0.4687 0.3708 32923TIP3 H169668 2.666 3.886 3.504 -0.6772 0.2894 1.5426 32923TIP3 H269669 2.718 3.947 3.632 1.2052 -1.3440 1.6033 32924TIP3 OH269670 0.896 11.470 3.201 -0.5872 0.1410 -0.0047 32924TIP3 H169671 0.851 11.447 3.282 2.6199 -0.7251 1.7287 32924TIP3 H269672 0.960 11.536 3.227 1.4056 -1.0774 -1.4609 32925TIP3 OH269673 1.107 4.430 3.619 -0.5728 0.1869 -0.2036 32925TIP3 H169674 1.027 4.378 3.619 -0.0591 -0.6208 -0.4222 32925TIP3 H269675 1.101 4.483 3.539 -1.4451 1.0452 0.4013 32926TIP3 OH269676 6.637 6.925 10.510 -0.6063 0.1812 -0.1123 32926TIP3 H169677 6.684 6.847 10.479 -1.8171 -0.4389 -0.4337 32926TIP3 H269678 6.701 6.971 10.565 0.2105 -0.9019 -0.1226 32927TIP3 OH269679 9.289 11.889 1.532 -0.2865 0.5458 -0.0153 32927TIP3 H169680 9.268 11.982 1.519 1.1877 0.9744 0.4530 32927TIP3 H269681 9.358 11.871 1.467 -2.5109 -1.0308 -2.1217 32928TIP3 OH269682 9.127 0.366 3.010 0.0266 -0.6921 0.3965 32928TIP3 H169683 9.166 0.360 3.097 0.6760 -2.0398 0.0478 32928TIP3 H269684 9.151 0.453 2.978 1.4552 -0.9062 0.8196 32929TIP3 OH269685 2.833 5.088 13.600 -0.0573 -0.1644 0.2233 32929TIP3 H169686 2.917 5.109 13.643 0.5232 -2.2142 0.1870 32929TIP3 H269687 2.804 5.172 13.563 1.0145 1.0061 1.8566 32930TIP3 OH269688 10.104 11.944 1.583 -0.2501 -0.5755 -0.1865 32930TIP3 H169689 10.102 12.025 1.633 -4.1046 -0.9468 0.5182 32930TIP3 H269690 10.102 11.973 1.491 -1.7837 0.2000 0.0554 32931TIP3 OH269691 3.493 7.087 1.593 0.1025 0.1238 -0.1645 32931TIP3 H169692 3.400 7.071 1.577 -0.3129 0.6338 1.4598 32931TIP3 H269693 3.513 7.165 1.541 0.2271 -1.2157 -2.2345 32932TIP3 OH269694 4.773 6.087 13.951 0.7980 0.4306 -0.1132 32932TIP3 H169695 4.795 6.175 13.980 -0.2573 0.7043 -0.1068 32932TIP3 H269696 4.848 6.034 13.977 -0.1098 0.5888 3.3645 32933TIP3 OH269697 4.842 6.146 4.628 0.4129 0.1597 0.4013 32933TIP3 H169698 4.773 6.103 4.578 1.7426 -1.5780 -0.0458 32933TIP3 H269699 4.924 6.109 4.594 1.8705 4.2093 -1.1493 32934TIP3 OH269700 6.408 1.244 10.323 -0.1176 0.0967 -0.4586 32934TIP3 H169701 6.435 1.335 10.335 1.7723 -0.4583 -0.0970 32934TIP3 H269702 6.316 1.243 10.349 0.3725 1.5169 1.6103 32935TIP3 OH269703 1.662 7.741 1.730 0.3202 1.0751 0.1768 32935TIP3 H169704 1.607 7.701 1.662 -0.7714 0.3574 1.4542 32935TIP3 H269705 1.611 7.816 1.762 0.7327 1.2746 0.3785 32936TIP3 OH269706 11.936 6.226 14.519 0.0825 -0.6903 0.4022 32936TIP3 H169707 11.967 6.140 14.549 -0.6210 -0.6757 1.2055 32936TIP3 H269708 11.845 6.230 14.549 -0.1906 -0.0641 -0.4871 32937TIP3 OH269709 12.012 6.504 13.863 -0.5715 0.0338 0.2304 32937TIP3 H169710 12.033 6.596 13.879 -0.0340 0.1885 -1.2365 32937TIP3 H269711 11.917 6.502 13.856 -0.5429 0.6185 -0.4372 32938TIP3 OH269712 4.026 12.099 0.171 0.2507 -0.2128 -0.3402 32938TIP3 H169713 3.947 0.025 0.148 0.8510 -0.0812 -2.3227 32938TIP3 H269714 4.007 12.009 0.144 -0.6011 -1.0639 2.6888 32939TIP3 OH269715 9.085 11.847 10.118 -0.3844 0.3827 -0.3551 32939TIP3 H169716 9.171 11.856 10.160 0.0640 2.0240 -1.5059 32939TIP3 H269717 9.085 11.759 10.081 0.8797 0.4094 -0.4568 32940TIP3 OH269718 4.954 2.593 0.097 -0.0281 -0.1105 -0.1679 32940TIP3 H169719 5.010 2.671 0.096 0.5454 -0.4835 -1.9286 32940TIP3 H269720 4.989 2.540 0.169 1.7114 -0.1680 -0.9891 32941TIP3 OH269721 6.382 0.178 3.115 0.1547 0.1452 -0.2220 32941TIP3 H169722 6.370 0.266 3.149 1.4805 0.3412 -0.1960 32941TIP3 H269723 6.433 0.133 3.182 -0.2993 -0.5715 -0.3471 32942TIP3 OH269724 0.974 3.380 4.731 -0.0780 -0.0490 -0.4689 32942TIP3 H169725 0.889 3.340 4.751 0.2470 -0.5756 -0.1190 32942TIP3 H269726 0.956 3.438 4.656 -0.9929 0.7482 0.3303 32943TIP3 OH269727 10.031 2.926 4.137 0.1238 0.3910 0.5950 32943TIP3 H169728 9.958 2.960 4.086 -0.9715 0.0366 1.8851 32943TIP3 H269729 10.019 2.964 4.224 -0.6433 -2.4799 1.8683 32944TIP3 OH269730 0.430 2.456 3.737 -0.4257 0.3103 -0.0092 32944TIP3 H169731 0.368 2.528 3.722 -0.1126 0.3387 -1.2973 32944TIP3 H269732 0.397 2.385 3.681 0.7214 0.3458 -0.7534 32945TIP3 OH269733 2.582 4.007 1.264 0.1856 0.3464 -0.2611 32945TIP3 H169734 2.490 4.021 1.241 0.5088 1.6076 -0.8668 32945TIP3 H269735 2.598 3.915 1.243 -1.2772 -0.2733 1.1106 32946TIP3 OH269736 4.880 3.961 13.255 0.5242 -0.3217 -0.0483 32946TIP3 H169737 4.939 4.026 13.218 0.6040 -1.4767 -2.0949 32946TIP3 H269738 4.936 3.885 13.274 0.0039 -0.7867 -0.3339 32947TIP3 OH269739 6.185 10.275 12.360 0.3041 0.0803 0.3068 32947TIP3 H169740 6.095 10.251 12.339 0.7091 -2.5522 1.2463 32947TIP3 H269741 6.196 10.248 12.451 2.2620 -0.4499 -0.0459 32948TIP3 OH269742 8.635 10.679 8.483 0.2484 0.4542 -0.5344 32948TIP3 H169743 8.599 10.742 8.420 -4.4009 -0.4436 0.8273 32948TIP3 H269744 8.664 10.734 8.556 -0.4735 1.1889 -0.7772 32949TIP3 OH269745 4.886 0.880 4.840 -0.5273 0.8041 -0.4815 32949TIP3 H169746 4.921 0.886 4.929 -0.7945 2.8013 -0.4773 32949TIP3 H269747 4.901 0.789 4.815 0.5249 0.4702 1.1980 32950TIP3 OH269748 1.542 7.916 14.427 0.5892 -0.4229 -0.0644 32950TIP3 H169749 1.507 7.949 14.344 0.7040 1.1432 0.4829 32950TIP3 H269750 1.637 7.914 14.413 0.6872 0.7554 0.3185 32951TIP3 OH269751 10.043 8.312 3.903 -0.1951 0.8091 0.0533 32951TIP3 H169752 10.028 8.236 3.848 -1.7391 1.4876 -0.5162 32951TIP3 H269753 10.138 8.314 3.916 -0.1264 -1.2146 0.1286 32952TIP3 OH269754 5.088 10.888 10.415 -0.0545 -0.3805 -0.2108 32952TIP3 H169755 5.182 10.875 10.431 0.2315 2.1852 0.7070 32952TIP3 H269756 5.047 10.807 10.446 1.6163 -0.4045 2.2147 32953TIP3 OH269757 4.478 6.121 4.060 -0.2251 0.2169 0.0438 32953TIP3 H169758 4.395 6.078 4.083 -1.4612 2.4909 0.2082 32953TIP3 H269759 4.486 6.108 3.966 -1.3461 0.8218 -0.1570 32954TIP3 OH269760 4.263 10.381 10.844 -0.0710 0.2774 0.1194 32954TIP3 H169761 4.305 10.351 10.762 0.7645 -1.5438 1.1474 32954TIP3 H269762 4.275 10.308 10.904 -1.7392 1.1155 1.5282 32955TIP3 OH269763 12.012 10.025 11.874 -0.1737 -0.7594 0.3069 32955TIP3 H169764 12.064 9.945 11.866 1.0333 -0.0805 1.0038 32955TIP3 H269765 12.042 10.079 11.800 -0.5831 -0.7375 0.1571 32956TIP3 OH269766 0.806 10.564 10.106 -0.7786 -0.2227 -0.4987 32956TIP3 H169767 0.837 10.534 10.191 -0.3983 -1.2034 -0.9676 32956TIP3 H269768 0.840 10.653 10.097 -0.6422 -0.1965 0.2750 32957TIP3 OH269769 8.366 8.039 10.359 0.9268 0.5314 -0.3861 32957TIP3 H169770 8.388 8.104 10.425 -1.8158 1.4533 -0.2455 32957TIP3 H269771 8.403 7.957 10.392 1.5887 1.3927 1.1005 32958TIP3 OH269772 7.071 11.078 9.677 -0.3749 0.0061 -0.0382 32958TIP3 H169773 7.071 10.982 9.671 0.4083 -0.0312 0.4302 32958TIP3 H269774 6.982 11.100 9.704 -0.8242 -0.5257 -1.0391 32959TIP3 OH269775 6.109 5.397 15.202 0.3417 0.4000 0.2717 32959TIP3 H169776 6.126 5.491 15.197 0.4403 0.3616 -0.1264 32959TIP3 H269777 6.022 5.390 15.241 -0.1863 0.6949 -0.8181 32960TIP3 OH269778 8.485 10.680 0.262 -0.0376 -0.4272 -0.0666 32960TIP3 H169779 8.476 10.613 0.330 3.4391 0.9401 2.0220 32960TIP3 H269780 8.396 10.711 0.246 -1.3726 -3.2888 1.1880 32961TIP3 OH269781 7.055 2.022 10.985 -0.2662 -0.0089 0.9043 32961TIP3 H169782 7.112 2.079 11.036 0.5400 -0.6252 0.7126 32961TIP3 H269783 7.104 1.941 10.975 -1.0098 -0.4129 0.3807 32962TIP3 OH269784 9.625 4.666 11.040 0.2989 0.3337 0.1695 32962TIP3 H169785 9.547 4.662 10.985 -0.9725 0.4455 1.9003 32962TIP3 H269786 9.625 4.584 11.089 2.6953 -0.8373 -1.5363 32963TIP3 OH269787 7.098 4.165 1.702 -0.3358 -0.5224 -0.3779 32963TIP3 H169788 7.058 4.249 1.682 -0.8468 -0.5813 0.3974 32963TIP3 H269789 7.170 4.158 1.639 1.0440 1.4302 0.8733 32964TIP3 OH269790 10.967 5.128 4.653 0.2157 -0.1949 0.9911 32964TIP3 H169791 10.889 5.156 4.605 -0.3829 0.3271 2.2460 32964TIP3 H269792 10.977 5.035 4.631 0.9185 0.3786 -1.4332 32965TIP3 OH269793 2.169 11.875 0.972 0.1914 1.0319 0.5378 32965TIP3 H169794 2.088 11.912 1.005 -0.6502 -1.5320 1.6270 32965TIP3 H269795 2.204 11.941 0.912 -2.0734 2.6944 0.9424 32966TIP3 OH269796 8.709 2.700 1.430 -0.8069 -0.0440 0.3908 32966TIP3 H169797 8.651 2.643 1.481 1.3974 -1.4166 1.5304 32966TIP3 H269798 8.749 2.758 1.494 -1.0705 1.0533 -0.4052 32967TIP3 OH269799 11.834 4.901 1.011 0.1016 0.4485 0.0465 32967TIP3 H169800 11.739 4.916 1.015 -0.1971 -0.2301 -2.8379 32967TIP3 H269801 11.869 4.981 0.972 0.2937 -0.4595 -1.7259 32968TIP3 OH269802 2.758 7.997 12.549 0.1550 -0.3678 0.5497 32968TIP3 H169803 2.800 7.958 12.472 -0.6854 -1.8144 0.7761 32968TIP3 H269804 2.665 7.999 12.527 -0.0698 -0.5861 1.4227 32969TIP3 OH269805 8.544 3.848 15.417 -0.2357 0.2401 -0.4391 32969TIP3 H169806 8.525 3.854 0.050 -0.0471 1.2777 -0.4561 32969TIP3 H269807 8.489 3.776 15.386 -1.3801 0.7997 0.2080 32970TIP3 OH269808 1.820 9.764 11.824 0.0299 0.0460 -0.7082 32970TIP3 H169809 1.730 9.797 11.817 -0.4464 -0.4465 1.9622 32970TIP3 H269810 1.872 9.842 11.845 -0.3029 -0.1020 0.7552 32971TIP3 OH269811 11.906 9.760 11.649 0.5890 -0.3847 -0.4538 32971TIP3 H169812 11.856 9.685 11.618 -0.1479 -1.2370 2.4434 32971TIP3 H269813 11.859 9.837 11.615 -0.3860 -1.2096 -1.0079 32972TIP3 OH269814 3.449 3.020 2.119 -0.3814 0.5744 0.2996 32972TIP3 H169815 3.475 3.076 2.192 -0.3506 0.1951 0.5792 32972TIP3 H269816 3.478 3.067 2.041 0.9445 0.2673 0.5904 32973TIP3 OH269817 4.380 6.616 0.854 -0.8744 -0.1640 -0.0147 32973TIP3 H169818 4.464 6.626 0.810 -0.1081 -0.5781 1.2772 32973TIP3 H269819 4.375 6.523 0.874 -3.2373 -0.8063 -3.0316 32974TIP3 OH269820 8.960 10.112 4.301 -0.5649 -0.3929 -0.2742 32974TIP3 H169821 9.010 10.062 4.237 1.2845 0.4894 0.4115 32974TIP3 H269822 8.927 10.188 4.252 1.8745 0.9306 0.0069 32975TIP3 OH269823 8.030 10.581 10.614 -0.2591 -0.3144 0.1229 32975TIP3 H169824 7.962 10.624 10.562 1.9896 1.8143 -1.2896 32975TIP3 H269825 8.055 10.646 10.679 -0.1724 -1.4321 1.2480 32976TIP3 OH269826 3.577 6.919 15.139 0.2525 -0.1502 -0.0010 32976TIP3 H169827 3.541 6.868 15.212 -1.6720 -0.5279 -1.1331 32976TIP3 H269828 3.671 6.923 15.156 -0.2799 1.0561 3.2805 32977TIP3 OH269829 1.957 3.249 3.838 0.4772 -0.2413 1.2678 32977TIP3 H169830 1.902 3.306 3.784 0.1080 -0.9761 0.8642 32977TIP3 H269831 1.988 3.306 3.908 -0.8055 0.1830 1.5080 32978TIP3 OH269832 12.084 2.716 9.870 -0.3482 0.3918 -0.1440 32978TIP3 H169833 0.013 2.703 9.791 3.0156 3.0740 1.4400 32978TIP3 H269834 12.028 2.791 9.849 -1.6034 -0.7099 -0.8776 32979TIP3 OH269835 4.397 11.962 1.839 -0.4229 0.0785 0.7274 32979TIP3 H169836 4.419 12.053 1.817 0.0872 -0.4316 -1.0356 32979TIP3 H269837 4.319 11.943 1.787 -1.0801 -0.2230 1.8073 32980TIP3 OH269838 0.558 7.276 10.335 -0.4904 0.1391 -0.2399 32980TIP3 H169839 0.636 7.239 10.294 0.4786 -0.0044 1.6330 32980TIP3 H269840 0.552 7.231 10.419 -1.6752 1.3220 0.3423 32981TIP3 OH269841 5.535 9.622 10.144 -0.0109 0.4288 -0.2938 32981TIP3 H169842 5.571 9.693 10.091 1.9466 -0.9388 -0.9176 32981TIP3 H269843 5.585 9.625 10.226 2.1631 -1.8559 -1.3890 32982TIP3 OH269844 6.295 3.166 14.703 -0.9516 -0.1856 0.6764 32982TIP3 H169845 6.278 3.210 14.787 -2.0875 0.0187 0.3573 32982TIP3 H269846 6.297 3.237 14.639 1.1683 -0.1950 0.6563 32983TIP3 OH269847 4.927 3.365 12.300 -0.5724 0.8559 0.5522 32983TIP3 H169848 4.914 3.426 12.228 1.5750 0.8885 0.1229 32983TIP3 H269849 4.931 3.420 12.378 -1.3427 0.9665 0.5238 32984TIP3 OH269850 6.080 3.064 1.627 -0.2316 0.8101 0.3268 32984TIP3 H169851 6.046 3.150 1.603 2.0484 1.3017 -1.5389 32984TIP3 H269852 6.052 3.006 1.557 -4.8224 -1.0549 3.2318 32985TIP3 OH269853 0.922 1.722 13.836 0.3430 -0.5229 0.0290 32985TIP3 H169854 0.867 1.784 13.884 -0.2457 -0.8645 -0.1876 32985TIP3 H269855 0.889 1.636 13.861 0.6989 -0.7304 -0.2019 32986TIP3 OH269856 5.622 4.485 10.589 -0.9594 0.0690 -0.4799 32986TIP3 H169857 5.546 4.471 10.531 -0.2084 1.0794 -1.7771 32986TIP3 H269858 5.621 4.580 10.605 -1.7379 -0.2944 2.0673 32987TIP3 OH269859 4.944 5.102 5.113 0.3725 -0.4693 0.0328 32987TIP3 H169860 5.009 5.127 5.179 -0.8784 0.2855 1.0046 32987TIP3 H269861 4.979 5.021 5.075 1.7547 -0.2161 0.7017 32988TIP3 OH269862 3.369 7.688 12.944 0.3819 -0.5440 0.2438 32988TIP3 H169863 3.339 7.621 12.883 1.7847 -2.1859 1.2587 32988TIP3 H269864 3.451 7.720 12.906 0.6354 -0.6974 0.6568 32989TIP3 OH269865 4.019 7.737 11.956 -0.0055 0.1076 -0.3062 32989TIP3 H169866 4.096 7.698 11.998 0.0784 -0.9747 -1.3943 32989TIP3 H269867 3.955 7.666 11.953 0.4097 -0.2654 -3.0209 32990TIP3 OH269868 7.440 5.526 0.774 0.3128 -0.5215 0.2018 32990TIP3 H169869 7.426 5.542 0.681 -2.4037 -0.6178 0.5087 32990TIP3 H269870 7.501 5.594 0.802 -0.6692 0.9935 -1.1901 32991TIP3 OH269871 9.429 1.908 4.905 -0.4399 -0.5517 -0.0954 32991TIP3 H169872 9.372 1.977 4.939 -0.7681 -0.8736 0.0116 32991TIP3 H269873 9.512 1.919 4.952 -0.8533 -0.9328 0.7345 32992TIP3 OH269874 8.215 8.667 13.417 0.5949 -0.5251 -0.0054 32992TIP3 H169875 8.227 8.607 13.343 1.7112 -2.4187 1.6049 32992TIP3 H269876 8.234 8.613 13.494 -0.9121 1.2624 1.7027 32993TIP3 OH269877 4.979 8.739 12.115 1.1872 0.0871 -0.3628 32993TIP3 H169878 4.973 8.717 12.208 -0.7338 -2.4069 -0.9829 32993TIP3 H269879 5.054 8.689 12.083 2.9532 2.2741 0.0684 32994TIP3 OH269880 10.674 12.035 1.141 -0.0264 0.1676 -0.2229 32994TIP3 H169881 10.745 11.990 1.095 1.6103 1.9062 0.4518 32994TIP3 H269882 10.633 12.090 1.075 -0.5698 -0.6110 -0.5468 32995TIP3 OH269883 6.259 2.733 14.020 0.0324 0.0854 -0.2673 32995TIP3 H169884 6.271 2.707 13.929 -2.7081 -0.3768 -0.5919 32995TIP3 H269885 6.265 2.651 14.069 0.5114 0.1931 -0.1397 32996TIP3 OH269886 1.304 11.873 3.594 -0.2514 0.5902 0.1484 32996TIP3 H169887 1.218 11.895 3.629 -1.0983 0.6586 -1.8206 32996TIP3 H269888 1.296 11.781 3.567 1.0446 -0.1092 1.9747 32997TIP3 OH269889 1.440 1.218 10.648 0.3435 0.8245 -0.4546 32997TIP3 H169890 1.455 1.200 10.555 -0.8077 0.6182 -0.6181 32997TIP3 H269891 1.375 1.289 10.648 -0.8211 -0.2079 0.1716 32998TIP3 OH269892 6.606 6.182 0.667 0.6562 -0.2433 -0.1433 32998TIP3 H169893 6.545 6.114 0.639 0.0396 0.4248 -0.4413 32998TIP3 H269894 6.625 6.161 0.758 -2.3184 1.1695 0.9167 32999TIP3 OH269895 12.120 10.957 11.151 0.3960 -0.2417 -0.2812 32999TIP3 H169896 12.048 10.899 11.124 0.1225 -0.6267 1.2072 32999TIP3 H269897 0.018 10.928 11.240 0.5775 1.6316 0.3136 33000TIP3 OH269898 8.688 10.326 12.874 0.4779 -0.2922 0.0872 33000TIP3 H169899 8.647 10.373 12.946 0.2577 -1.2543 0.6017 33000TIP3 H269900 8.626 10.333 12.801 0.9126 1.0928 -0.1926 33001TIP3 OH269901 10.850 9.508 10.563 -0.2564 0.1528 -0.1749 33001TIP3 H169902 10.900 9.512 10.645 0.5869 -3.0402 -0.4037 33001TIP3 H269903 10.903 9.556 10.500 1.3865 -1.0931 0.1809 33002TIP3 OH269904 0.104 5.575 4.520 0.2962 -0.5752 0.0063 33002TIP3 H169905 0.167 5.528 4.466 -1.2438 -2.6965 -0.0331 33002TIP3 H269906 0.019 5.551 4.485 -0.9671 -3.4522 4.2163 33003TIP3 OH269907 10.478 7.771 1.224 0.1861 -0.1340 0.4967 33003TIP3 H169908 10.385 7.783 1.243 0.2091 0.0817 0.4731 33003TIP3 H269909 10.518 7.855 1.247 0.3911 -0.2594 0.6064 33004TIP3 OH269910 11.171 6.461 11.951 0.0722 0.2815 -0.1152 33004TIP3 H169911 11.256 6.418 11.962 -0.5627 -0.6447 1.4348 33004TIP3 H269912 11.118 6.398 11.904 -0.3297 0.0494 0.6295 33005TIP3 OH269913 5.183 6.895 0.426 0.0418 0.2456 0.0583 33005TIP3 H169914 5.143 6.814 0.458 0.1265 0.6213 1.1766 33005TIP3 H269915 5.252 6.914 0.490 0.3286 0.9484 -0.4519 33006TIP3 OH269916 10.576 7.388 15.014 0.0911 -0.3731 -0.0578 33006TIP3 H169917 10.587 7.303 14.971 -2.2929 -0.2174 -1.1572 33006TIP3 H269918 10.650 7.441 14.983 1.4022 -1.8983 0.3593 33007TIP3 OH269919 6.153 11.705 14.584 0.1052 -0.1093 0.7672 33007TIP3 H169920 6.246 11.724 14.592 0.4617 -1.5667 0.3742 33007TIP3 H269921 6.133 11.722 14.492 -0.0492 0.2958 0.8728 33008TIP3 OH269922 12.031 3.874 10.530 0.2153 0.3424 -0.1837 33008TIP3 H169923 11.994 3.849 10.445 1.6871 -0.2671 -0.6806 33008TIP3 H269924 12.106 3.815 10.542 0.0312 0.4018 1.5616 33009TIP3 OH269925 8.629 10.580 10.237 0.7103 -0.2325 0.6497 33009TIP3 H169926 8.603 10.630 10.314 -1.0344 0.1564 -0.1358 33009TIP3 H269927 8.672 10.502 10.271 -0.3945 -0.2684 2.0333 33010TIP3 OH269928 4.684 4.263 4.661 -0.0534 -0.1116 0.4063 33010TIP3 H169929 4.667 4.169 4.667 -1.2189 0.1302 1.2241 33010TIP3 H269930 4.779 4.270 4.658 0.2271 -1.2066 3.4220 33011TIP3 OH269931 11.493 0.031 11.318 0.2512 0.6368 0.1926 33011TIP3 H169932 11.572 0.082 11.301 -0.1043 1.3803 0.7016 33011TIP3 H269933 11.471 0.050 11.409 0.3439 -0.7752 0.5289 33012TIP3 OH269934 10.763 8.619 4.380 0.4459 0.2190 0.1863 33012TIP3 H169935 10.814 8.677 4.436 0.1715 -0.8263 1.5678 33012TIP3 H269936 10.825 8.551 4.353 0.2053 -0.1428 0.5222 33013TIP3 OH269937 7.134 10.470 1.692 -1.0986 -0.8220 -0.1627 33013TIP3 H169938 7.185 10.403 1.737 -1.1747 -0.8444 -0.1090 33013TIP3 H269939 7.081 10.510 1.761 0.4053 0.6768 0.1992 33014TIP3 OH269940 7.271 11.362 15.404 -0.1726 0.2208 -0.0714 33014TIP3 H169941 7.249 11.410 0.023 -0.4339 0.0596 -0.0460 33014TIP3 H269942 7.266 11.270 15.429 -1.8497 0.1040 -0.6655 33015TIP3 OH269943 10.678 0.060 0.682 -0.2681 -0.4502 0.1061 33015TIP3 H169944 10.630 0.035 0.604 -0.4064 1.7574 -0.5709 33015TIP3 H269945 10.770 0.059 0.655 -0.1687 -1.4619 0.4558 33016TIP3 OH269946 9.153 5.741 12.880 -0.0128 0.1014 -0.2945 33016TIP3 H169947 9.193 5.828 12.875 -0.1106 0.2187 0.7065 33016TIP3 H269948 9.103 5.732 12.800 -1.7962 1.8622 0.5502 33017TIP3 OH269949 12.010 7.898 3.866 -0.0341 0.0717 -0.5846 33017TIP3 H169950 12.034 7.985 3.833 2.4235 -0.4164 -0.2606 33017TIP3 H269951 12.023 7.840 3.791 -1.6016 -0.0792 -0.7768 33018TIP3 OH269952 0.202 10.029 2.704 0.2491 0.4969 -0.3785 33018TIP3 H169953 0.203 9.940 2.668 0.1419 0.1953 0.3349 33018TIP3 H269954 0.138 10.024 2.775 0.1750 1.1743 -0.3973 33019TIP3 OH269955 8.850 0.029 4.676 0.3326 0.5385 0.7314 33019TIP3 H169956 8.885 0.101 4.728 3.3959 0.9288 -1.5545 33019TIP3 H269957 8.871 0.053 4.586 -2.8214 -1.0638 -0.5612 33020TIP3 OH269958 4.755 4.803 0.946 0.0158 0.4928 0.8330 33020TIP3 H169959 4.758 4.895 0.972 0.1043 0.5145 0.7441 33020TIP3 H269960 4.718 4.758 1.022 1.7634 0.3251 1.6224 33021TIP3 OH269961 5.817 9.874 2.279 -1.1493 0.4059 0.6873 33021TIP3 H169962 5.823 9.778 2.273 -2.5887 0.3592 -0.4188 33021TIP3 H269963 5.783 9.901 2.194 2.5815 2.2947 -0.4416 33022TIP3 OH269964 10.076 10.473 11.728 0.6448 -1.1693 -0.1145 33022TIP3 H169965 10.029 10.550 11.759 0.9230 -0.2626 -1.8165 33022TIP3 H269966 10.164 10.483 11.762 0.5720 -0.9399 0.0055 33023TIP3 OH269967 6.914 8.516 2.704 -0.0930 0.6496 -0.1808 33023TIP3 H169968 7.004 8.510 2.672 -0.5849 -2.2585 -1.3469 33023TIP3 H269969 6.921 8.500 2.798 0.7408 2.4198 0.0940 33024TIP3 OH269970 8.141 3.798 13.782 0.1728 0.1821 0.5615 33024TIP3 H169971 8.144 3.704 13.801 0.2657 -0.5889 -2.6586 33024TIP3 H269972 8.057 3.811 13.737 -0.1401 1.8034 1.5468 33025TIP3 OH269973 1.765 10.170 12.687 -0.2989 -0.0650 -0.4578 33025TIP3 H169974 1.680 10.186 12.728 -0.1300 1.6208 -0.6949 33025TIP3 H269975 1.829 10.204 12.750 0.0537 0.8725 -1.3017 33026TIP3 OH269976 5.154 8.125 12.802 0.2540 0.1910 0.3308 33026TIP3 H169977 5.141 8.103 12.894 -1.6621 0.4542 0.1532 33026TIP3 H269978 5.213 8.056 12.770 -0.0469 -0.6326 1.4523 33027TIP3 OH269979 9.995 1.984 12.711 0.4128 -0.2060 -0.4748 33027TIP3 H169980 9.928 1.923 12.678 0.9005 -0.5533 -0.8405 33027TIP3 H269981 10.048 1.930 12.771 0.0642 0.1975 0.2103 33028TIP3 OH269982 7.521 0.605 13.376 -0.1506 0.4467 -0.1855 33028TIP3 H169983 7.527 0.530 13.317 1.4183 0.9066 -0.6670 33028TIP3 H269984 7.495 0.568 13.460 0.0829 -0.5671 -0.5478 33029TIP3 OH269985 0.019 3.296 14.522 0.8579 0.7169 -0.6840 33029TIP3 H169986 0.081 3.364 14.548 4.8695 -2.3287 -1.3088 33029TIP3 H269987 0.012 3.305 14.427 1.7310 0.1123 -0.8233 33030TIP3 OH269988 7.176 3.904 1.063 -0.2142 -0.6509 0.4144 33030TIP3 H169989 7.214 3.863 0.985 0.5408 0.8603 -0.0515 33030TIP3 H269990 7.145 3.990 1.032 -1.8391 -0.8799 1.3311 33031TIP3 OH269991 7.197 9.321 2.569 0.4050 0.0546 0.4622 33031TIP3 H169992 7.132 9.305 2.500 0.7849 -0.4376 0.2088 33031TIP3 H269993 7.155 9.382 2.629 -0.0621 0.2143 -0.0271 33032TIP3 OH269994 7.757 8.169 2.081 0.0732 -0.4707 0.1841 33032TIP3 H169995 7.780 8.210 2.165 -0.6070 0.0488 0.1300 33032TIP3 H269996 7.751 8.076 2.101 1.5170 -0.5445 0.3435 33033TIP3 OH269997 10.171 1.843 13.607 -0.1101 0.5755 -0.4768 33033TIP3 H169998 10.170 1.759 13.561 -3.1380 0.4544 -0.3999 33033TIP3 H269999 10.138 1.824 13.695 1.6337 1.4858 0.4369 33034TIP3 OH270000 2.482 8.441 10.840 0.1325 -0.3453 -0.3356 33034TIP3 H170001 2.519 8.357 10.867 1.1227 0.2215 0.1177 33034TIP3 H270002 2.541 8.471 10.771 -0.8856 -0.5540 -1.3145 33035TIP3 OH270003 0.929 0.302 11.232 0.1263 0.1844 0.1786 33035TIP3 H170004 1.006 0.275 11.182 0.0487 -0.4777 0.4000 33035TIP3 H270005 0.958 0.378 11.283 0.9413 -0.6865 1.0455 33036TIP3 OH270006 7.778 1.546 9.742 0.1349 -0.0932 0.6292 33036TIP3 H170007 7.817 1.459 9.744 -0.9200 -0.5862 0.4844 33036TIP3 H270008 7.783 1.572 9.650 -1.8313 -1.1031 0.1787 33037TIP3 OH270009 4.577 12.086 10.540 -0.0925 -0.2183 0.4392 33037TIP3 H170010 4.614 0.033 10.593 -1.0026 0.6841 -0.0891 33037TIP3 H270011 4.485 12.110 10.528 -0.7692 -2.1787 1.3490 33038TIP3 OH270012 8.516 1.104 10.976 -0.1487 0.0227 0.1837 33038TIP3 H170013 8.538 1.128 11.066 -2.0319 -1.1731 1.0246 33038TIP3 H270014 8.428 1.068 10.982 -0.2908 -0.1526 -2.1519 33039TIP3 OH270015 4.645 8.921 12.896 -0.8172 -0.3663 0.5045 33039TIP3 H170016 4.593 8.916 12.975 -0.6246 -1.1710 0.5899 33039TIP3 H270017 4.727 8.876 12.918 -0.3422 0.3207 0.1791 33040TIP3 OH270018 6.102 11.851 5.108 0.0552 -0.2323 0.0037 33040TIP3 H170019 6.181 11.800 5.087 0.7481 1.5479 -2.0848 33040TIP3 H270020 6.118 11.884 5.197 0.9563 -1.1104 0.1960 33041TIP3 OH270021 9.839 4.791 2.761 -0.4915 0.0361 0.0114 33041TIP3 H170022 9.895 4.820 2.689 -0.7030 -0.1143 -0.2160 33041TIP3 H270023 9.874 4.705 2.786 -0.0392 0.3547 0.4992 33042TIP3 OH270024 1.637 7.812 12.251 -0.1012 0.5827 -0.2542 33042TIP3 H170025 1.624 7.883 12.189 0.3877 0.5283 -0.4200 33042TIP3 H270026 1.638 7.733 12.198 0.0768 0.5146 -0.1519 33043TIP3 OH270027 7.101 3.868 9.477 0.1138 0.0164 -0.8800 33043TIP3 H170028 7.099 3.963 9.462 1.0451 -0.0118 -1.1774 33043TIP3 H270029 7.085 3.860 9.571 -1.8487 0.3623 -1.1406 33044TIP3 OH270030 2.002 8.491 13.693 0.0780 -0.1098 0.1136 33044TIP3 H170031 1.934 8.497 13.760 -0.6193 -1.1486 -0.4691 33044TIP3 H270032 2.064 8.427 13.727 1.2139 1.3794 0.9859 33045TIP3 OH270033 0.498 7.207 10.930 -0.0500 -0.4428 -0.5688 33045TIP3 H170034 0.571 7.157 10.967 -1.1089 -1.5533 0.0882 33045TIP3 H270035 0.447 7.142 10.881 -1.5565 -0.0672 0.4469 33046TIP3 OH270036 11.106 10.027 13.356 0.0942 -0.0614 -0.2602 33046TIP3 H170037 11.131 10.049 13.446 -0.2548 1.1240 -0.4412 33046TIP3 H270038 11.136 10.100 13.303 1.9837 -1.5911 -1.4233 33047TIP3 OH270039 4.665 6.283 0.019 -0.3920 0.6164 -0.3723 33047TIP3 H170040 4.751 6.249 0.045 -0.8542 -1.0121 -0.9055 33047TIP3 H270041 4.604 6.213 0.039 -1.4034 1.1646 -1.4315 33048TIP3 OH270042 11.150 4.443 2.775 -0.4389 -0.3248 -0.6297 33048TIP3 H170043 11.126 4.370 2.834 -0.1390 -0.1151 -0.2414 33048TIP3 H270044 11.200 4.401 2.705 1.0953 -0.3072 0.4118 33049TIP3 OH270045 5.673 0.409 13.617 -0.4920 0.5804 -0.4728 33049TIP3 H170046 5.705 0.442 13.701 -0.7638 -0.1412 -0.0848 33049TIP3 H270047 5.702 0.475 13.554 1.0186 0.3842 -0.0225 33050TIP3 OH270048 7.827 8.894 12.677 0.0173 -0.2861 -0.0335 33050TIP3 H170049 7.891 8.885 12.747 -0.3774 -1.6670 0.1803 33050TIP3 H270050 7.816 8.805 12.642 1.2807 0.5413 -2.8401 33051TIP3 OH270051 1.299 2.370 2.324 0.0566 0.0651 -0.6897 33051TIP3 H170052 1.370 2.344 2.265 1.4143 -0.6422 1.1895 33051TIP3 H270053 1.264 2.288 2.358 1.5236 0.4239 1.9799 33052TIP3 OH270054 4.869 6.208 10.815 0.0432 0.6057 0.0919 33052TIP3 H170055 4.953 6.163 10.804 -0.6111 -0.9663 1.1050 33052TIP3 H270056 4.873 6.282 10.754 0.9192 -1.2282 -2.2517 33053TIP3 OH270057 6.751 11.692 0.178 -0.3597 -0.3983 -0.2062 33053TIP3 H170058 6.797 11.618 0.139 2.7317 1.0649 0.3965 33053TIP3 H270059 6.698 11.653 0.248 1.1628 -2.0950 0.0828 33054TIP3 OH270060 10.935 5.491 5.834 0.5607 0.5477 -0.1441 33054TIP3 H170061 11.028 5.515 5.833 0.1113 2.5558 1.3045 33054TIP3 H270062 10.926 5.436 5.912 0.7102 -0.6763 -0.9519 33055TIP3 OH270063 0.695 9.850 3.793 0.0563 -0.0598 0.1545 33055TIP3 H170064 0.756 9.779 3.813 0.1226 -1.0331 -3.0282 33055TIP3 H270065 0.751 9.925 3.774 0.1536 -0.1701 -0.0002 33056TIP3 OH270066 3.322 1.427 13.047 -0.4883 -0.2178 0.4156 33056TIP3 H170067 3.301 1.376 13.125 -0.0054 -1.3868 -0.1974 33056TIP3 H270068 3.324 1.518 13.077 1.6879 -0.7814 2.2186 33057TIP3 OH270069 10.066 5.496 3.574 -0.1520 -0.3387 0.4101 33057TIP3 H170070 10.039 5.414 3.617 -0.0290 -1.6471 -1.8800 33057TIP3 H270071 10.048 5.482 3.481 1.4091 1.6217 -0.2520 33058TIP3 OH270072 10.549 5.315 0.578 -0.4931 0.3510 0.2415 33058TIP3 H170073 10.598 5.348 0.503 1.0071 -1.4184 0.3817 33058TIP3 H270074 10.498 5.242 0.542 0.3624 -0.6160 0.9261 33059TIP3 OH270075 4.925 11.914 1.156 0.3346 0.0210 -0.1872 33059TIP3 H170076 5.007 11.950 1.120 0.8795 -1.1973 -0.2129 33059TIP3 H270077 4.865 11.989 1.159 0.9643 0.6158 -1.6175 33060TIP3 OH270078 10.795 5.205 13.755 -0.7508 -0.1173 -0.0332 33060TIP3 H170079 10.753 5.150 13.689 -0.6995 0.5583 -0.6441 33060TIP3 H270080 10.882 5.223 13.719 -0.1992 -0.8921 0.8772 33061TIP3 OH270081 9.906 3.389 13.149 -0.0534 -0.0696 -0.5237 33061TIP3 H170082 9.838 3.325 13.129 0.6197 -2.0499 2.7399 33061TIP3 H270083 9.978 3.368 13.090 -0.4520 -1.2527 -0.6107 33062TIP3 OH270084 0.858 8.100 10.689 -0.1529 0.2163 -0.7100 33062TIP3 H170085 0.770 8.115 10.656 -0.3012 -3.3304 -2.3667 33062TIP3 H270086 0.845 8.061 10.776 -0.2950 -1.1380 -1.3248 33063TIP3 OH270087 3.225 6.001 1.026 -0.8412 0.2968 0.8236 33063TIP3 H170088 3.286 6.070 1.052 -0.3427 0.1537 0.0620 33063TIP3 H270089 3.140 6.031 1.058 -0.6687 1.3697 0.3259 33064TIP3 OH270090 4.146 1.859 1.240 0.0223 -0.2583 -0.0339 33064TIP3 H170091 4.158 1.857 1.335 -2.0592 -2.1671 0.2918 33064TIP3 H270092 4.200 1.787 1.208 1.9620 1.3588 -0.5473 33065TIP3 OH270093 9.752 0.286 5.394 0.0427 -0.6193 0.2455 33065TIP3 H170094 9.746 0.198 5.356 1.4795 -0.2414 -0.8994 33065TIP3 H270095 9.748 0.345 5.320 0.1260 0.2611 0.9281 33066TIP3 OH270096 4.981 1.747 5.056 0.2647 -0.0438 0.1716 33066TIP3 H170097 5.024 1.779 4.976 -0.4012 -0.5435 -0.4040 33066TIP3 H270098 5.041 1.770 5.126 2.7290 -2.8323 -0.7992 33067TIP3 OH270099 0.175 11.292 13.806 0.5377 0.2380 0.1693 33067TIP3 H170100 0.270 11.291 13.798 0.4254 -0.6552 -1.4981 33067TIP3 H270101 0.148 11.203 13.786 -0.6182 0.3139 1.3131 33068TIP3 OH270102 9.265 2.804 2.464 -0.5619 -0.5636 0.3077 33068TIP3 H170103 9.265 2.785 2.558 0.0275 -0.7063 0.2800 33068TIP3 H270104 9.289 2.721 2.422 -0.0420 -0.2968 0.0745 33069TIP3 OH270105 2.633 11.100 1.837 -0.1797 0.4801 -0.2174 33069TIP3 H170106 2.551 11.054 1.820 -0.7248 -0.0696 3.2053 33069TIP3 H270107 2.614 11.192 1.817 -2.0519 0.5317 1.4437 33070TIP3 OH270108 10.230 8.052 5.509 -0.0952 -0.7666 -0.4080 33070TIP3 H170109 10.316 8.017 5.533 -0.2439 -1.5605 -0.9807 33070TIP3 H270110 10.242 8.082 5.418 0.0252 0.6955 0.0611 33071TIP3 OH270111 4.090 0.579 13.342 -0.3371 0.5498 0.9374 33071TIP3 H170112 4.057 0.513 13.281 1.5564 -0.1985 0.6336 33071TIP3 H270113 4.026 0.649 13.339 -1.7831 -0.7479 0.3167 33072TIP3 OH270114 5.300 3.185 11.884 -0.0529 -0.5644 0.4251 33072TIP3 H170115 5.269 3.275 11.884 0.9605 -0.1889 -0.3272 33072TIP3 H270116 5.311 3.163 11.976 1.6701 0.8296 0.6069 33073TIP3 OH270117 8.158 4.138 2.110 0.0452 -0.5445 -0.0602 33073TIP3 H170118 8.167 4.159 2.203 1.5995 2.8024 -0.8170 33073TIP3 H270119 8.106 4.210 2.074 -0.8677 -1.9663 -1.7606 33074TIP3 OH270120 3.998 7.210 14.292 0.1057 0.4412 -0.0488 33074TIP3 H170121 3.961 7.210 14.204 1.9288 -2.1715 -0.9407 33074TIP3 H270122 4.091 7.228 14.279 0.0912 2.1128 1.6289 33075TIP3 OH270123 5.326 4.790 14.126 -0.2703 0.3549 -0.0179 33075TIP3 H170124 5.421 4.799 14.128 0.0172 -2.0304 -0.4927 33075TIP3 H270125 5.301 4.812 14.037 0.1143 -1.0871 -0.4979 33076TIP3 OH270126 2.948 2.121 12.594 -0.0515 -0.0477 -0.0057 33076TIP3 H170127 2.942 2.157 12.682 0.9767 -1.3720 0.6380 33076TIP3 H270128 2.906 2.187 12.538 1.6833 2.1030 1.0926 33077TIP3 OH270129 5.356 1.584 4.212 -0.1599 -0.0059 -0.3159 33077TIP3 H170130 5.359 1.673 4.245 -2.6296 -0.6653 1.9650 33077TIP3 H270131 5.333 1.594 4.119 -1.4654 1.7344 0.1415 33078TIP3 OH270132 1.039 1.616 5.083 0.1787 0.2252 0.3373 33078TIP3 H170133 0.976 1.672 5.039 1.0350 0.6811 -0.3363 33078TIP3 H270134 1.117 1.619 5.028 0.0571 -2.1469 -0.0873 33079TIP3 OH270135 5.768 3.059 11.298 0.4435 -0.5049 0.4856 33079TIP3 H170136 5.714 3.017 11.365 0.0633 -0.8551 -0.0326 33079TIP3 H270137 5.834 2.993 11.276 0.4089 -0.4847 0.3235 33080TIP3 OH270138 1.861 11.471 10.631 0.0507 0.1653 -0.0375 33080TIP3 H170139 1.932 11.504 10.575 -0.3722 -1.6680 -1.7846 33080TIP3 H270140 1.856 11.377 10.610 -1.8803 -0.0593 1.1822 33081TIP3 OH270141 8.039 1.802 11.808 0.2582 0.3085 0.5660 33081TIP3 H170142 8.071 1.885 11.773 -1.1147 0.4058 -0.5584 33081TIP3 H270143 7.963 1.827 11.861 0.5046 -0.1322 1.1330 33082TIP3 OH270144 10.602 8.182 11.265 -0.0526 0.1517 0.3622 33082TIP3 H170145 10.518 8.139 11.283 -0.7811 0.2009 -2.5157 33082TIP3 H270146 10.646 8.183 11.350 -2.2029 -1.4836 1.6176 33083TIP3 OH270147 3.026 8.628 0.515 0.1544 0.1740 0.5599 33083TIP3 H170148 3.093 8.657 0.454 -0.3738 2.7397 1.0715 33083TIP3 H270149 3.062 8.646 0.602 1.0299 -3.7201 1.1887 33084TIP3 OH270150 3.426 1.414 13.454 0.4475 0.5653 -0.3120 33084TIP3 H170151 3.333 1.436 13.455 0.1068 -0.7874 -0.5975 33084TIP3 H270152 3.430 1.324 13.423 1.9553 0.9930 -1.5274 33085TIP3 OH270153 6.405 7.047 11.793 -0.6364 0.4874 -0.0293 33085TIP3 H170154 6.434 7.003 11.873 -1.0625 -0.7016 -0.5069 33085TIP3 H270155 6.464 7.015 11.725 -0.0112 1.8085 -0.1404 33086TIP3 OH270156 0.193 9.251 2.284 -0.4676 0.5586 -0.1667 33086TIP3 H170157 0.099 9.237 2.291 -0.4668 1.0922 1.4892 33086TIP3 H270158 0.204 9.345 2.301 0.4610 0.2257 1.2664 33087TIP3 OH270159 1.393 0.696 10.410 0.5349 0.2445 -0.0712 33087TIP3 H170160 1.343 0.754 10.469 -1.8594 -1.5477 -0.1679 33087TIP3 H270161 1.344 0.699 10.327 1.7404 -0.1041 -0.8183 33088TIP3 OH270162 7.587 2.461 10.784 0.3210 -0.0261 -0.2893 33088TIP3 H170163 7.661 2.480 10.840 -1.1439 0.6935 1.4869 33088TIP3 H270164 7.593 2.525 10.713 0.3243 1.3404 0.9081 33089TIP3 OH270165 8.118 9.615 14.335 0.0955 -0.6731 -0.4297 33089TIP3 H170166 8.207 9.594 14.362 0.8447 1.1431 -1.2741 33089TIP3 H270167 8.077 9.651 14.413 0.8142 0.4071 -0.5148 33090TIP3 OH270168 8.008 2.722 12.928 0.5547 0.4188 -0.5442 33090TIP3 H170169 8.018 2.794 12.990 -0.9981 0.1962 0.0154 33090TIP3 H270170 7.929 2.744 12.878 -1.3467 -1.8839 1.1574 33091TIP3 OH270171 11.347 0.930 0.923 0.2510 -0.3126 -0.1881 33091TIP3 H170172 11.320 0.888 0.842 1.2829 0.3797 -0.9249 33091TIP3 H270173 11.414 0.993 0.896 -0.9844 1.5744 0.8829 33092TIP3 OH270174 5.493 0.792 13.542 -0.8118 -0.0987 -0.6676 33092TIP3 H170175 5.421 0.850 13.517 -1.2134 -1.2993 -2.5522 33092TIP3 H270176 5.477 0.712 13.492 1.2667 -0.7951 -0.3160 33093TIP3 OH270177 5.879 10.253 2.080 -0.0348 -0.9989 -0.2234 33093TIP3 H170178 5.884 10.216 1.993 0.0835 0.4122 -0.8495 33093TIP3 H270179 5.961 10.302 2.090 -1.0220 0.7488 -0.2562 33094TIP3 OH270180 6.565 3.312 13.176 0.2817 -0.4383 -0.0795 33094TIP3 H170181 6.540 3.253 13.106 0.3861 -1.0594 0.4010 33094TIP3 H270182 6.578 3.256 13.252 0.3474 0.2035 0.3949 33095TIP3 OH270183 0.983 11.380 13.478 0.1862 0.0169 0.1867 33095TIP3 H170184 0.906 11.374 13.422 0.1962 -2.7127 0.3514 33095TIP3 H270185 0.997 11.475 13.488 -0.2192 0.6665 -3.7544 33096TIP3 OH270186 11.172 5.281 4.784 -0.2318 0.5319 -0.0276 33096TIP3 H170187 11.138 5.214 4.725 -1.6591 0.9953 0.2176 33096TIP3 H270188 11.108 5.285 4.855 1.9400 -0.7026 2.1473 33097TIP3 OH270189 3.636 12.087 10.858 -0.5200 0.1967 0.3132 33097TIP3 H170190 3.622 12.122 10.770 -2.2174 1.4190 1.0198 33097TIP3 H270191 3.585 12.006 10.859 -0.1329 -0.0546 0.0443 33098TIP3 OH270192 10.227 7.818 2.154 -0.0143 0.2352 0.0448 33098TIP3 H170193 10.209 7.878 2.226 -0.2822 1.1238 -0.7474 33098TIP3 H270194 10.236 7.732 2.196 -0.1206 0.7438 1.1330 33099TIP3 OH270195 2.097 3.468 12.266 0.7296 -0.1702 0.7338 33099TIP3 H170196 2.032 3.404 12.292 0.8222 -0.3840 0.4433 33099TIP3 H270197 2.119 3.445 12.176 -1.1821 1.8498 -0.3475 33100TIP3 OH270198 6.293 10.154 12.591 0.4228 0.2427 -0.1566 33100TIP3 H170199 6.354 10.208 12.641 0.0951 -0.3046 0.8811 33100TIP3 H270200 6.248 10.102 12.658 0.1971 -0.7542 -1.0563 33101TIP3 OH270201 7.532 1.654 11.759 -0.0836 -0.4214 0.4953 33101TIP3 H170202 7.483 1.647 11.841 -0.0166 -1.4786 0.4704 33101TIP3 H270203 7.496 1.584 11.704 2.0442 -1.8734 0.8179 33102TIP3 OH270204 1.124 2.107 13.613 0.3390 -0.1068 0.2154 33102TIP3 H170205 1.213 2.071 13.623 0.4232 -0.2829 -1.0391 33102TIP3 H270206 1.136 2.201 13.626 0.8568 -0.0321 -0.7152 33103TIP3 OH270207 5.035 3.237 15.288 0.2229 -0.3907 0.0438 33103TIP3 H170208 4.983 3.197 15.218 1.1071 -1.3642 -0.0885 33103TIP3 H270209 5.038 3.330 15.266 0.9125 -0.7555 -1.5181 33104TIP3 OH270210 9.548 3.973 11.782 -0.8227 -0.6012 -0.0627 33104TIP3 H170211 9.633 3.936 11.806 -0.3057 0.4137 -0.2476 33104TIP3 H270212 9.560 4.068 11.794 -2.7453 -0.5649 2.5484 33105TIP3 OH270213 11.753 10.757 11.397 -0.1687 -0.0909 0.7337 33105TIP3 H170214 11.774 10.839 11.353 -0.1895 -0.2827 0.3638 33105TIP3 H270215 11.796 10.689 11.344 -0.4602 -0.3500 0.8254 33106TIP3 OH270216 1.049 3.922 14.815 -0.0163 0.2088 -0.5204 33106TIP3 H170217 1.067 3.992 14.752 -0.8735 0.7533 -0.1838 33106TIP3 H270218 1.073 3.841 14.770 -3.5610 0.2349 -2.8035 33107TIP3 OH270219 10.202 2.922 13.805 -0.1367 -0.2798 0.0463 33107TIP3 H170220 10.197 2.966 13.890 1.7606 -1.1088 0.6438 33107TIP3 H270221 10.247 2.986 13.748 -2.2191 0.6464 -0.6579 33108TIP3 OH270222 8.445 4.239 15.215 -0.0270 -0.0213 -0.1608 33108TIP3 H170223 8.474 4.193 15.137 -1.2918 0.8671 -1.2135 33108TIP3 H270224 8.349 4.243 15.206 -0.2216 -0.0988 1.5545 33109TIP3 OH270225 0.081 10.330 5.796 -0.3146 0.8817 -0.4719 33109TIP3 H170226 12.119 10.370 5.779 0.5353 3.6560 1.0810 33109TIP3 H270227 0.073 10.294 5.884 -0.2132 0.1024 -0.7789 33110TIP3 OH270228 11.528 0.229 2.415 -0.2160 0.1227 -0.3531 33110TIP3 H170229 11.489 0.315 2.402 0.2778 0.3706 -0.2056 33110TIP3 H270230 11.610 0.232 2.366 -0.0521 -0.1606 -0.0997 33111TIP3 OH270231 4.978 9.558 10.687 0.0967 0.3767 0.2803 33111TIP3 H170232 5.062 9.561 10.642 1.0352 -0.0375 1.9271 33111TIP3 H270233 4.945 9.648 10.682 -0.0952 0.2326 -1.6405 33112TIP3 OH270234 10.472 2.376 11.706 -0.1678 -0.1734 0.2091 33112TIP3 H170235 10.545 2.414 11.656 0.0296 -1.7156 -0.7486 33112TIP3 H270236 10.508 2.364 11.794 -0.8336 3.5357 1.1795 33113TIP3 OH270237 0.304 2.561 10.557 -0.3124 -0.3962 -0.4111 33113TIP3 H170238 0.315 2.566 10.462 2.6779 -1.5428 -0.2633 33113TIP3 H270239 0.284 2.469 10.573 -0.4593 -0.2774 0.0753 33114TIP3 OH270240 2.137 1.749 4.776 0.2524 -0.0950 -0.1536 33114TIP3 H170241 2.074 1.683 4.804 -0.7659 0.6298 -0.6747 33114TIP3 H270242 2.205 1.748 4.843 -1.4612 0.6803 1.6905 33115TIP3 OH270243 6.820 8.885 13.579 0.0785 0.3440 -0.0400 33115TIP3 H170244 6.863 8.806 13.547 2.4014 1.8202 -0.8011 33115TIP3 H270245 6.852 8.896 13.668 -0.5644 0.2235 0.2110 33116TIP3 OH270246 8.387 9.097 3.288 0.1369 0.4774 -0.0892 33116TIP3 H170247 8.356 9.016 3.329 -1.2222 0.5395 -0.9254 33116TIP3 H270248 8.460 9.125 3.343 0.2237 -0.9690 0.5896 33117TIP3 OH270249 2.169 1.497 13.663 -0.4394 -0.4337 0.4570 33117TIP3 H170250 2.158 1.590 13.645 -1.7973 -0.3638 1.5305 33117TIP3 H270251 2.165 1.455 13.577 -0.5096 0.4215 0.0338 33118TIP3 OH270252 2.442 7.484 11.107 -0.1803 -0.4002 0.4154 33118TIP3 H170253 2.491 7.564 11.126 -0.2296 -0.2706 0.0204 33118TIP3 H270254 2.350 7.510 11.116 -0.1944 -1.0919 2.9603 33119TIP3 OH270255 0.640 8.415 5.637 0.1307 -0.2566 -0.3923 33119TIP3 H170256 0.614 8.361 5.563 -1.0976 0.5735 -0.6000 33119TIP3 H270257 0.565 8.410 5.697 0.0515 1.0572 -0.3505 33120TIP3 OH270258 0.851 11.061 1.151 0.3573 0.1185 0.6289 33120TIP3 H170259 0.893 11.112 1.221 -0.0108 2.4899 -0.7521 33120TIP3 H270260 0.922 11.008 1.115 1.2681 1.0929 0.9064 33121TIP3 OH270261 11.447 0.986 11.515 -0.0643 -0.1827 -0.2375 33121TIP3 H170262 11.425 0.899 11.481 0.8194 -1.4145 2.1017 33121TIP3 H270263 11.528 1.009 11.470 0.3572 -1.1409 0.0038 33122TIP3 OH270264 11.744 1.280 12.241 -0.1297 0.5742 0.3030 33122TIP3 H170265 11.771 1.229 12.165 -1.1025 -0.6658 0.7636 33122TIP3 H270266 11.799 1.358 12.238 -0.3892 0.7315 -1.8716 33123TIP3 OH270267 0.026 2.242 10.047 -0.0233 -0.6231 -0.2126 33123TIP3 H170268 12.121 2.322 10.003 0.3199 -1.1811 -1.5261 33123TIP3 H270269 0.002 2.255 10.138 1.2225 1.5539 -0.1156 33124TIP3 OH270270 7.379 0.876 4.432 -0.0431 0.2958 -0.1966 33124TIP3 H170271 7.298 0.825 4.442 -0.4530 0.9150 -0.2728 33124TIP3 H270272 7.446 0.811 4.414 -0.7666 -0.1249 -1.5223 33125TIP3 OH270273 7.350 1.360 11.921 0.6067 -0.0759 -0.2506 33125TIP3 H170274 7.429 1.308 11.915 2.0218 1.8047 0.8600 33125TIP3 H270275 7.316 1.341 12.009 -0.4764 -1.2101 -0.8803 33126TIP3 OH270276 4.279 7.506 12.784 -0.0197 -0.3305 -0.2976 33126TIP3 H170277 4.295 7.502 12.689 0.1943 -0.3836 -0.2589 33126TIP3 H270278 4.363 7.533 12.821 -0.4311 0.9464 -0.2324 33127TIP3 OH270279 1.267 10.223 12.065 0.2281 -0.1313 0.5348 33127TIP3 H170280 1.197 10.251 12.006 2.6916 0.2574 -2.4661 33127TIP3 H270281 1.302 10.144 12.025 1.7837 -0.0835 1.6964 33128TIP3 OH270282 2.548 3.610 12.081 0.2733 0.2556 -0.5331 33128TIP3 H170283 2.552 3.623 11.986 0.1939 -0.1492 -0.5941 33128TIP3 H270284 2.629 3.649 12.114 1.6232 -1.8796 -1.0517 33129TIP3 OH270285 6.194 8.827 12.202 0.3467 0.3314 -0.2218 33129TIP3 H170286 6.127 8.866 12.259 0.7401 1.3766 -0.4650 33129TIP3 H270287 6.237 8.762 12.257 -0.2015 0.3553 0.2434 33130TIP3 OH270288 7.443 8.147 15.424 -0.1358 -0.1880 -0.6536 33130TIP3 H170289 7.533 8.142 15.390 0.5317 0.0103 0.9972 33130TIP3 H270290 7.408 8.059 15.412 0.9950 -0.8386 0.4961 33131TIP3 OH270291 2.755 8.383 11.799 0.3187 1.0004 -0.1441 33131TIP3 H170292 2.824 8.412 11.739 1.6926 3.1161 2.2763 33131TIP3 H270293 2.694 8.456 11.804 -2.9365 -1.1894 -3.0305 33132TIP3 OH270294 0.091 10.759 15.146 0.0741 0.2742 0.3689 33132TIP3 H170295 0.111 10.774 15.238 -1.2314 0.8478 0.5705 33132TIP3 H270296 0.042 10.677 15.144 0.4109 0.0706 0.1281 33133TIP3 OH270297 9.326 7.446 12.204 -0.3526 0.4936 0.1645 33133TIP3 H170298 9.296 7.537 12.198 -1.1542 0.1466 -2.8832 33133TIP3 H270299 9.246 7.395 12.212 0.1069 -0.0135 2.1516 33134TIP3 OH270300 2.192 10.143 11.075 -0.4179 0.1440 0.1904 33134TIP3 H170301 2.265 10.203 11.053 -0.8812 0.6154 -0.0963 33134TIP3 H270302 2.221 10.098 11.154 0.2115 0.2915 0.0519 33135TIP3 OH270303 1.919 1.202 10.610 0.2529 0.0656 0.5849 33135TIP3 H170304 1.904 1.227 10.701 1.0748 1.6502 0.3163 33135TIP3 H270305 1.844 1.237 10.563 -0.5193 -1.3339 0.6986 33136TIP3 OH270306 7.403 9.847 10.630 -0.1566 0.5643 0.2607 33136TIP3 H170307 7.331 9.785 10.622 0.0086 0.3926 0.0659 33136TIP3 H270308 7.471 9.799 10.677 -0.2476 0.7950 0.6322 33137TIP3 OH270309 1.439 8.472 0.413 -0.1884 0.2064 -0.0674 33137TIP3 H170310 1.481 8.518 0.486 1.8448 -2.7563 0.8210 33137TIP3 H270311 1.488 8.499 0.336 -1.1091 1.8889 -0.1132 33138TIP3 OH270312 2.700 9.632 4.268 -0.1315 0.3737 0.2864 33138TIP3 H170313 2.716 9.603 4.358 -0.2352 0.1393 0.2273 33138TIP3 H270314 2.606 9.619 4.254 0.4271 -3.1314 -1.1046 33139TIP3 OH270315 3.132 1.529 11.868 0.3613 0.2045 -0.0993 33139TIP3 H170316 3.115 1.439 11.841 -1.1843 0.3575 0.2980 33139TIP3 H270317 3.216 1.525 11.914 0.4219 -0.9818 -0.2870 33140TIP3 OH270318 10.607 11.537 4.266 0.4145 -0.0753 -0.3186 33140TIP3 H170319 10.602 11.460 4.323 -1.3354 0.6669 0.6085 33140TIP3 H270320 10.691 11.578 4.288 0.4332 -0.6186 0.6640 33141TIP3 OH270321 8.707 0.244 4.472 -0.4049 0.1886 0.3661 33141TIP3 H170322 8.635 0.197 4.513 -4.0716 2.1533 -3.1073 33141TIP3 H270323 8.744 0.183 4.409 -0.6687 -0.0877 0.4790 33142TIP3 OH270324 9.553 1.003 1.244 0.2905 -0.4839 -0.3874 33142TIP3 H170325 9.542 1.078 1.303 0.7426 -1.1190 0.5367 33142TIP3 H270326 9.587 0.934 1.301 -2.8979 -2.3622 -0.4882 33143TIP3 OH270327 11.925 3.905 5.326 -0.2705 -0.5891 -0.2769 33143TIP3 H170328 11.921 3.830 5.266 -2.0903 0.4619 -1.5791 33143TIP3 H270329 11.842 3.903 5.373 0.1592 -0.0536 0.5318 33144TIP3 OH270330 8.837 2.768 1.186 -0.5460 0.0441 -0.2545 33144TIP3 H170331 8.786 2.746 1.264 0.5977 -1.7110 0.0679 33144TIP3 H270332 8.805 2.708 1.119 -1.1180 1.1478 -0.9973 33145TIP3 OH270333 6.194 10.952 13.927 -0.1426 -0.4875 -0.0298 33145TIP3 H170334 6.144 10.912 13.855 -1.1275 0.1816 0.2611 33145TIP3 H270335 6.260 10.886 13.949 -1.9101 -2.1564 0.6389 33146TIP3 OH270336 2.606 0.772 4.194 -0.0287 -0.0752 0.8048 33146TIP3 H170337 2.641 0.714 4.262 -0.9347 -0.2691 1.1118 33146TIP3 H270338 2.512 0.761 4.198 -0.1233 0.1991 -0.2372 33147TIP3 OH270339 11.982 11.283 1.655 0.5982 0.0802 -0.0580 33147TIP3 H170340 12.007 11.207 1.708 -2.0346 -2.1340 -1.6909 33147TIP3 H270341 12.064 11.315 1.618 1.9758 -0.9489 1.9373 33148TIP3 OH270342 10.862 8.225 9.761 0.2010 0.2401 -0.8348 33148TIP3 H170343 10.948 8.193 9.787 -0.5718 -1.2420 -0.0147 33148TIP3 H270344 10.870 8.320 9.766 1.1274 0.1069 1.5322 33149TIP3 OH270345 9.427 3.471 11.243 0.0994 -0.5496 0.6953 33149TIP3 H170346 9.413 3.557 11.201 1.8163 0.2025 1.5993 33149TIP3 H270347 9.340 3.447 11.275 -0.8387 -0.1336 -1.3206 33150TIP3 OH270348 0.014 10.705 13.104 0.3606 -0.1325 0.6834 33150TIP3 H170349 12.056 10.684 13.057 -0.1517 -0.4424 1.6886 33150TIP3 H270350 0.081 10.656 13.057 0.0044 0.2690 -0.2679 33151TIP3 OH270351 1.249 5.570 11.258 0.1719 -0.0614 0.4291 33151TIP3 H170352 1.317 5.535 11.200 -0.2664 -0.0114 -0.1292 33151TIP3 H270353 1.295 5.593 11.338 0.4146 -2.4434 1.0601 33152TIP3 OH270354 6.442 4.718 14.926 0.0877 0.1030 0.1296 33152TIP3 H170355 6.351 4.747 14.934 0.0046 -0.1870 0.2307 33152TIP3 H270356 6.444 4.669 14.844 -0.5008 -2.2953 1.4671 33153TIP3 OH270357 7.458 8.581 9.554 -0.4388 -0.1640 0.2731 33153TIP3 H170358 7.440 8.675 9.559 0.0571 -0.0118 -0.6966 33153TIP3 H270359 7.380 8.544 9.514 -0.7954 -0.2301 1.0055 33154TIP3 OH270360 9.535 0.384 2.328 0.6394 -0.8885 -0.2857 33154TIP3 H170361 9.442 0.378 2.306 0.8349 0.7438 -1.7339 33154TIP3 H270362 9.577 0.318 2.273 0.6451 0.4364 -1.9556 33155TIP3 OH270363 5.799 2.013 11.790 0.0960 0.3364 0.0647 33155TIP3 H170364 5.785 2.108 11.783 0.1251 0.3171 -0.3041 33155TIP3 H270365 5.823 1.987 11.701 2.5949 0.3968 0.6444 33156TIP3 OH270366 8.908 9.346 3.877 -0.6508 -0.0444 0.2628 33156TIP3 H170367 8.834 9.383 3.829 -0.9447 -1.8122 -0.7651 33156TIP3 H270368 8.985 9.379 3.833 -0.8826 0.1278 -0.0137 33157TIP3 OH270369 0.990 5.625 13.789 0.0858 -0.0810 0.0568 33157TIP3 H170370 0.979 5.641 13.696 0.0855 -0.9659 -0.1084 33157TIP3 H270371 0.986 5.712 13.830 0.4919 0.3479 -0.8018 33158TIP3 OH270372 2.891 10.805 11.151 -0.9607 -0.2886 -0.0819 33158TIP3 H170373 2.927 10.767 11.231 -0.7675 0.1255 0.0311 33158TIP3 H270374 2.927 10.893 11.148 0.9117 -1.0472 -1.8470 33159TIP3 OH270375 6.031 10.539 0.142 -0.3243 -0.3528 0.0444 33159TIP3 H170376 6.044 10.528 0.237 -1.9817 -1.1741 0.2111 33159TIP3 H270377 6.094 10.606 0.117 0.0148 0.0184 1.7718 33160TIP3 OH270378 4.896 11.623 11.589 -0.0143 0.8637 -0.0236 33160TIP3 H170379 4.823 11.566 11.565 -1.3498 2.4451 0.1163 33160TIP3 H270380 4.952 11.626 11.511 -0.5910 0.3598 -0.4608 33161TIP3 OH270381 0.789 0.150 15.078 -0.3727 0.1478 -0.1166 33161TIP3 H170382 0.726 0.217 15.103 0.8701 0.9491 1.0144 33161TIP3 H270383 0.850 0.195 15.020 0.9362 0.2792 1.2859 33162TIP3 OH270384 5.419 10.939 2.499 -0.2299 -0.1650 0.1008 33162TIP3 H170385 5.388 10.905 2.416 -1.3931 -1.3779 1.0022 33162TIP3 H270386 5.340 10.964 2.546 0.3979 0.3377 0.9282 33163TIP3 OH270387 6.076 0.163 9.984 0.0414 0.6443 -0.4070 33163TIP3 H170388 6.077 0.212 10.066 -0.7983 2.3843 -1.3760 33163TIP3 H270389 6.093 0.229 9.917 0.2826 -0.6644 -1.6725 33164TIP3 OH270390 9.504 0.165 10.524 -0.3710 0.1235 0.0952 33164TIP3 H170391 9.426 0.178 10.470 0.6241 1.8085 -1.0442 33164TIP3 H270392 9.571 0.138 10.462 0.5840 1.2330 0.6217 33165TIP3 OH270393 11.588 6.737 1.056 0.0074 -0.4222 0.0304 33165TIP3 H170394 11.551 6.709 0.973 1.0028 0.1994 -0.6413 33165TIP3 H270395 11.651 6.669 1.079 0.4713 -0.0935 -0.2474 33166TIP3 OH270396 6.054 3.766 2.242 0.4383 -0.3052 0.1653 33166TIP3 H170397 6.040 3.700 2.310 -1.5284 -0.5689 -0.4272 33166TIP3 H270398 5.967 3.784 2.207 0.7410 3.3209 0.8939 33167TIP3 OH270399 8.600 6.249 3.846 0.2139 -0.4218 0.2604 33167TIP3 H170400 8.658 6.189 3.801 0.1351 -1.0292 0.9515 33167TIP3 H270401 8.518 6.201 3.857 0.1654 -0.2222 0.8608 33168TIP3 OH270402 2.455 3.509 13.001 -0.1707 0.1513 0.2430 33168TIP3 H170403 2.548 3.531 13.003 -0.4717 1.3849 1.1012 33168TIP3 H270404 2.453 3.415 13.023 0.8502 0.1403 0.3572 33169TIP3 OH270405 6.764 0.046 10.289 0.4008 0.1974 0.0223 33169TIP3 H170406 6.849 0.048 10.246 1.0064 -0.2758 1.1386 33169TIP3 H270407 6.768 0.116 10.354 -0.2371 0.4689 -0.2257 33170TIP3 OH270408 1.054 3.915 12.242 0.1199 -0.5186 0.0925 33170TIP3 H170409 1.089 3.826 12.240 -0.1092 -0.7077 2.0437 33170TIP3 H270410 0.962 3.905 12.217 0.5952 -0.4997 -1.7556 33171TIP3 OH270411 9.902 3.589 0.334 -0.1611 -0.4481 0.5330 33171TIP3 H170412 9.882 3.682 0.343 0.4854 -0.2769 0.2569 33171TIP3 H270413 9.819 3.549 0.307 -0.9032 -0.2331 2.3892 33172TIP3 OH270414 8.048 1.309 1.164 -0.5808 -0.6890 -0.0492 33172TIP3 H170415 7.981 1.270 1.107 -0.1085 -0.6029 -0.6781 33172TIP3 H270416 8.068 1.393 1.123 -0.5927 -0.4052 0.5288 33173TIP3 OH270417 5.127 4.836 2.366 0.2857 0.4161 0.6689 33173TIP3 H170418 5.045 4.817 2.413 -0.5210 -0.0977 -0.8764 33173TIP3 H270419 5.134 4.765 2.302 1.5684 0.8717 0.2877 33174TIP3 OH270420 8.704 9.990 14.546 -0.3821 -0.5195 -0.0094 33174TIP3 H170421 8.724 9.915 14.490 -1.8111 -0.2388 -0.9162 33174TIP3 H270422 8.744 10.065 14.502 -0.0935 -0.5365 0.2152 33175TIP3 OH270423 10.118 6.701 2.703 -0.1112 0.2757 -0.0448 33175TIP3 H170424 10.175 6.730 2.774 -1.5333 1.5550 0.6279 33175TIP3 H270425 10.120 6.605 2.707 -0.7667 0.3093 2.2357 33176TIP3 OH270426 4.495 11.501 9.703 -0.1569 -0.3089 0.6335 33176TIP3 H170427 4.413 11.497 9.653 -0.3184 1.4977 0.6653 33176TIP3 H270428 4.491 11.425 9.761 -1.5148 -0.6203 0.1832 33177TIP3 OH270429 2.147 1.238 11.947 -0.4090 -0.9928 0.0442 33177TIP3 H170430 2.176 1.221 11.857 -2.1715 0.5588 -0.8848 33177TIP3 H270431 2.223 1.216 12.001 0.9158 -1.3547 -1.8572 33178TIP3 OH270432 4.055 9.007 11.331 0.2971 0.6811 0.2872 33178TIP3 H170433 4.096 8.945 11.271 0.4321 0.3457 0.7169 33178TIP3 H270434 3.999 9.061 11.276 -1.4253 -1.1433 0.1386 33179TIP3 OH270435 11.259 5.711 10.463 -0.1114 -0.2003 -0.4963 33179TIP3 H170436 11.271 5.720 10.557 -0.6946 -1.2060 -0.3036 33179TIP3 H270437 11.165 5.726 10.449 -0.4551 -2.1088 -0.5947 33180TIP3 OH270438 6.478 0.242 13.323 0.0623 0.6594 0.2007 33180TIP3 H170439 6.564 0.200 13.327 0.1456 0.8836 1.0357 33180TIP3 H270440 6.486 0.305 13.251 0.5035 0.4657 0.0754 33181TIP3 OH270441 10.700 8.204 0.639 0.1488 0.3503 0.3875 33181TIP3 H170442 10.712 8.242 0.551 -1.0123 -1.0430 -0.4137 33181TIP3 H270443 10.606 8.214 0.656 0.1220 -0.6587 0.8693 33182TIP3 OH270444 6.866 4.428 12.921 0.3955 -0.5738 0.0746 33182TIP3 H170445 6.779 4.466 12.905 1.2839 1.6830 0.3177 33182TIP3 H270446 6.900 4.476 12.996 0.8663 -3.2501 1.7169 33183TIP3 OH270447 11.848 10.045 12.218 0.0526 0.0807 0.5309 33183TIP3 H170448 11.884 9.957 12.205 0.3998 0.3210 -0.1896 33183TIP3 H270449 11.799 10.039 12.300 -1.5642 -1.3087 -0.4765 33184TIP3 OH270450 10.850 1.299 3.723 -0.1645 0.3111 0.1233 33184TIP3 H170451 10.921 1.296 3.786 -0.9815 1.9316 1.2082 33184TIP3 H270452 10.780 1.247 3.762 -0.6985 1.3753 0.6473 33185TIP3 OH270453 2.949 3.382 2.939 0.7298 -0.0244 0.5712 33185TIP3 H170454 2.858 3.362 2.919 0.6392 0.7434 0.1782 33185TIP3 H270455 2.999 3.312 2.897 0.3452 -0.2165 0.4353 33186TIP3 OH270456 7.952 9.459 10.474 -0.6434 0.0835 -0.1353 33186TIP3 H170457 7.985 9.548 10.486 -3.2300 0.8964 1.6350 33186TIP3 H270458 7.894 9.465 10.398 -1.7231 0.1938 0.6907 33187TIP3 OH270459 1.525 2.581 14.728 0.4686 0.2236 -0.5537 33187TIP3 H170460 1.469 2.651 14.763 2.2562 1.6519 -0.4108 33187TIP3 H270461 1.468 2.533 14.668 -1.6321 0.0131 1.4257 33188TIP3 OH270462 10.279 10.417 12.369 0.4352 0.0601 -0.4921 33188TIP3 H170463 10.263 10.329 12.404 0.8905 -0.1517 -0.8086 33188TIP3 H270464 10.325 10.402 12.287 1.8834 0.6269 0.1857 33189TIP3 OH270465 7.059 3.454 1.194 0.0916 -0.1302 -0.5452 33189TIP3 H170466 7.095 3.377 1.237 1.0741 0.6593 0.0998 33189TIP3 H270467 6.968 3.458 1.223 0.6548 0.2471 1.3353 33190TIP3 OH270468 1.852 7.911 4.377 -0.1085 0.0366 -0.6537 33190TIP3 H170469 1.829 7.864 4.456 -1.0319 -3.0428 -2.5837 33190TIP3 H270470 1.853 8.003 4.403 -1.3654 -0.7552 2.6442 33191TIP3 OH270471 1.853 9.139 14.066 -0.2700 -0.3268 0.2200 33191TIP3 H170472 1.934 9.188 14.057 -1.1308 1.5842 2.0237 33191TIP3 H270473 1.875 9.050 14.038 2.9761 -0.4078 2.4726 33192TIP3 OH270474 11.191 6.607 1.341 0.4921 -0.2115 0.0820 33192TIP3 H170475 11.166 6.521 1.374 0.8322 0.3067 1.7497 33192TIP3 H270476 11.277 6.593 1.301 0.3102 -0.7438 -0.1272 33193TIP3 OH270477 2.912 1.086 15.059 0.0023 0.0113 -0.2012 33193TIP3 H170478 2.833 1.045 15.093 0.5071 -2.1484 -1.4365 33193TIP3 H270479 2.884 1.130 14.979 0.2531 -2.2635 -1.6362 33194TIP3 OH270480 3.120 11.393 11.114 0.1950 -0.8960 -0.3669 33194TIP3 H170481 3.199 11.342 11.134 1.2585 1.1510 1.1370 33194TIP3 H270482 3.133 11.475 11.161 -2.2573 0.0507 -1.1896 33195TIP3 OH270483 2.113 7.132 13.831 -0.0086 0.2235 0.9999 33195TIP3 H170484 2.127 7.159 13.922 2.2018 -0.8633 1.0473 33195TIP3 H270485 2.173 7.058 13.818 -2.0573 -1.2585 -0.6315 33196TIP3 OH270486 2.089 9.758 13.707 0.4949 0.3457 -0.1726 33196TIP3 H170487 2.103 9.769 13.801 -1.3054 2.7508 -0.0963 33196TIP3 H270488 2.176 9.762 13.668 1.2999 -1.0820 1.3931 33197TIP3 OH270489 8.037 1.821 3.343 -0.2811 0.2310 0.0257 33197TIP3 H170490 7.997 1.739 3.373 1.5920 -0.4131 0.8494 33197TIP3 H270491 8.006 1.887 3.405 0.6800 -0.4467 1.2740 33198TIP3 OH270492 0.496 9.406 2.868 -0.7978 0.3967 0.5428 33198TIP3 H170493 0.563 9.382 2.932 0.5823 0.4874 -0.8033 33198TIP3 H270494 0.453 9.482 2.906 -0.2169 0.2625 1.5028 33199TIP3 OH270495 5.391 3.824 15.122 -0.2113 0.2878 -0.1898 33199TIP3 H170496 5.411 3.877 15.199 -1.3253 0.0256 0.2912 33199TIP3 H270497 5.446 3.862 15.053 -0.9237 2.0466 0.1585 33200TIP3 OH270498 2.721 10.642 3.287 0.0666 -0.5054 -0.5032 33200TIP3 H170499 2.792 10.637 3.223 1.2654 0.0796 0.7466 33200TIP3 H270500 2.754 10.596 3.364 -0.3184 0.9991 0.6045 33201TIP3 OH270501 3.787 5.716 2.099 -0.0459 0.1257 0.0859 33201TIP3 H170502 3.846 5.762 2.039 -0.6829 0.4676 -0.2927 33201TIP3 H270503 3.746 5.647 2.045 -0.6121 0.4264 0.1213 33202TIP3 OH270504 10.752 2.214 2.358 0.1578 0.4417 -0.3637 33202TIP3 H170505 10.689 2.229 2.288 1.2177 2.1572 -1.0257 33202TIP3 H270506 10.723 2.134 2.401 -1.9983 0.7662 -1.1254 33203TIP3 OH270507 0.182 8.785 4.746 0.2973 0.0029 -0.4412 33203TIP3 H170508 0.266 8.802 4.789 -0.1583 -1.1391 0.9751 33203TIP3 H270509 0.203 8.723 4.676 0.5950 -0.5806 0.1533 33204TIP3 OH270510 2.659 10.793 10.827 0.2201 0.4902 -0.3420 33204TIP3 H170511 2.697 10.779 10.914 -0.1413 -1.6978 -0.4886 33204TIP3 H270512 2.713 10.862 10.788 0.5072 1.3867 1.5184 33205TIP3 OH270513 9.075 5.968 14.671 0.8541 -0.0328 0.0475 33205TIP3 H170514 9.002 5.935 14.723 0.4572 1.7852 0.7153 33205TIP3 H270515 9.051 5.949 14.580 -1.2159 1.8225 0.1259 33206TIP3 OH270516 11.711 2.707 11.135 -0.0489 0.3186 0.5187 33206TIP3 H170517 11.767 2.641 11.176 -0.1013 -0.0356 0.0235 33206TIP3 H270518 11.635 2.659 11.104 -1.0761 0.9394 1.9940 33207TIP3 OH270519 10.263 4.648 2.727 0.3328 0.7670 0.1253 33207TIP3 H170520 10.285 4.739 2.707 1.3792 0.8174 1.3552 33207TIP3 H270521 10.319 4.597 2.668 -0.5336 0.8990 -0.8364 33208TIP3 OH270522 7.159 0.348 1.747 0.2803 1.0292 -0.0447 33208TIP3 H170523 7.221 0.278 1.764 1.2925 1.2736 -2.4258 33208TIP3 H270524 7.080 0.304 1.715 -0.0329 0.8625 0.9115 33209TIP3 OH270525 7.029 4.006 1.908 -0.5711 -0.2517 0.0557 33209TIP3 H170526 7.070 4.054 1.836 -0.7113 -0.7878 -0.3934 33209TIP3 H270527 6.963 4.065 1.943 0.5533 0.6324 0.7817 33210TIP3 OH270528 3.604 10.379 1.881 -0.2554 -0.1059 -0.0327 33210TIP3 H170529 3.641 10.399 1.795 0.1366 0.6945 0.3119 33210TIP3 H270530 3.643 10.445 1.939 -0.5833 -0.5871 0.7373 33211TIP3 OH270531 2.633 1.219 5.376 0.2756 0.6608 0.2249 33211TIP3 H170532 2.615 1.222 5.470 -2.3494 1.1411 -0.2121 33211TIP3 H270533 2.672 1.304 5.356 -2.8904 2.2851 0.3200 33212TIP3 OH270534 9.303 6.082 15.098 0.3625 -0.2596 -0.3147 33212TIP3 H170535 9.330 6.070 15.189 0.0060 0.9396 -0.0377 33212TIP3 H270536 9.280 5.994 15.068 -0.5211 -0.5235 1.0767 33213TIP3 OH270537 8.690 9.944 1.438 -0.4231 0.8995 0.5071 33213TIP3 H170538 8.726 9.997 1.367 -0.9625 0.9187 0.2449 33213TIP3 H270539 8.609 9.987 1.463 -2.2942 -1.1874 -1.5205 33214TIP3 OH270540 10.485 7.301 9.717 0.4868 0.0150 0.0288 33214TIP3 H170541 10.431 7.376 9.692 0.1587 0.1347 1.0530 33214TIP3 H270542 10.452 7.274 9.802 0.5260 -1.3876 -0.3696 33215TIP3 OH270543 3.504 4.821 14.282 0.4015 -0.2853 0.0286 33215TIP3 H170544 3.494 4.846 14.374 0.7421 -0.0768 0.0141 33215TIP3 H270545 3.575 4.878 14.250 0.1426 -0.2112 -0.4168 33216TIP3 OH270546 10.965 5.395 4.960 0.0320 0.1542 0.0059 33216TIP3 H170547 10.900 5.326 4.975 -0.8499 -0.0786 -3.7642 33216TIP3 H270548 10.940 5.465 5.020 -1.5995 -1.2421 1.0401 33217TIP3 OH270549 8.889 2.583 3.824 0.3100 -0.2630 0.5161 33217TIP3 H170550 8.953 2.558 3.891 0.1972 -1.0378 0.3435 33217TIP3 H270551 8.940 2.629 3.758 0.3599 0.8874 1.3167 33218TIP3 OH270552 2.360 3.011 13.370 -0.3693 -0.0257 0.0775 33218TIP3 H170553 2.443 3.009 13.323 -0.6480 -0.7158 -0.4045 33218TIP3 H270554 2.316 3.089 13.336 -0.6908 -0.6804 -1.0524 33219TIP3 OH270555 6.429 6.011 11.425 -0.0163 0.3959 -0.0243 33219TIP3 H170556 6.457 6.054 11.345 -1.4599 -0.5005 -1.0706 33219TIP3 H270557 6.360 6.068 11.460 -0.2960 0.1405 -0.1481 33220TIP3 OH270558 6.216 9.777 11.586 -0.4757 -0.1294 -0.2868 33220TIP3 H170559 6.279 9.730 11.531 0.2364 -0.3837 0.7203 33220TIP3 H270560 6.141 9.793 11.528 -0.3154 -1.5917 -0.9421 33221TIP3 OH270561 0.291 10.289 11.159 0.2828 0.9819 0.0766 33221TIP3 H170562 0.281 10.292 11.254 -1.3458 0.8410 -0.0707 33221TIP3 H270563 0.230 10.221 11.130 -1.2138 2.7863 -1.2753 33222TIP3 OH270564 8.905 1.242 0.077 0.4441 -0.4788 0.2685 33222TIP3 H170565 8.932 1.183 0.006 0.4828 0.3310 -0.4135 33222TIP3 H270566 8.820 1.276 0.048 0.7938 0.4096 0.2525 33223TIP3 OH270567 5.088 6.364 4.663 -0.0165 -0.2623 -0.2639 33223TIP3 H170568 5.088 6.369 4.758 -1.6239 -0.2366 -0.2378 33223TIP3 H270569 5.024 6.296 4.642 -0.3036 0.3116 -1.3407 33224TIP3 OH270570 7.405 1.967 15.156 0.0589 -0.4901 -0.1065 33224TIP3 H170571 7.375 1.931 15.073 -1.3965 -2.5538 1.2012 33224TIP3 H270572 7.325 1.978 15.207 1.0948 -2.0379 2.0072 33225TIP3 OH270573 2.027 5.641 12.857 0.6868 0.2396 -0.1163 33225TIP3 H170574 2.082 5.702 12.906 -2.3666 2.9915 0.2969 33225TIP3 H270575 2.076 5.622 12.777 1.9300 3.1836 -0.1832 33226TIP3 OH270576 3.462 3.823 4.098 -0.2143 0.1488 -0.1980 33226TIP3 H170577 3.529 3.859 4.040 0.2284 -0.2400 0.0636 33226TIP3 H270578 3.397 3.892 4.106 1.2046 1.3877 1.2642 33227TIP3 OH270579 8.512 0.004 14.835 0.3495 -0.0504 0.4339 33227TIP3 H170580 8.471 0.089 14.822 0.4515 -0.4128 -2.9708 33227TIP3 H270581 8.557 12.109 14.753 2.0824 -2.5025 1.7885 33228TIP3 OH270582 0.094 2.333 4.638 0.4360 -0.0034 -0.0313 33228TIP3 H170583 0.117 2.348 4.729 2.2291 0.8356 -0.5747 33228TIP3 H270584 0.172 2.359 4.589 0.3238 -2.4189 -1.6950 33229TIP3 OH270585 2.529 11.184 1.397 -0.0733 0.1654 0.5088 33229TIP3 H170586 2.574 11.223 1.471 0.2632 -0.9482 0.9160 33229TIP3 H270587 2.437 11.179 1.424 0.1053 -0.5713 1.0218 33230TIP3 OH270588 10.690 10.632 5.039 0.0228 -0.2264 -0.5514 33230TIP3 H170589 10.763 10.689 5.016 -1.0677 1.8546 0.9024 33230TIP3 H270590 10.630 10.639 4.966 -0.4503 1.1438 -0.0536 33231TIP3 OH270591 11.445 0.777 14.822 0.0666 0.0885 -0.1209 33231TIP3 H170592 11.488 0.852 14.781 -0.9530 1.4709 1.1838 33231TIP3 H270593 11.456 0.792 14.916 0.1510 -1.6204 0.1746 33232TIP3 OH270594 7.151 9.551 3.081 0.1290 0.1390 -0.0566 33232TIP3 H170595 7.191 9.492 3.146 0.0257 -0.1508 -0.2534 33232TIP3 H270596 7.168 9.639 3.115 4.6513 0.3484 -2.1069 33233TIP3 OH270597 7.007 4.264 3.174 -0.4431 -0.2492 -0.1959 33233TIP3 H170598 7.072 4.262 3.104 1.2175 2.7035 1.0843 33233TIP3 H270599 7.041 4.204 3.241 -1.3153 -1.9747 -1.2129 33234TIP3 OH270600 9.414 3.360 1.036 0.6770 -0.1288 -0.1906 33234TIP3 H170601 9.337 3.393 0.989 0.3979 0.2007 0.4774 33234TIP3 H270602 9.379 3.327 1.119 1.3902 1.1770 0.6682 33235TIP3 OH270603 5.387 9.679 15.335 -0.8513 0.1312 0.6373 33235TIP3 H170604 5.451 9.654 15.268 0.8059 1.0647 1.7981 33235TIP3 H270605 5.361 9.768 15.311 -1.1838 0.0138 0.5618 33236TIP3 OH270606 9.561 12.025 4.588 -0.2785 -0.1506 -0.1083 33236TIP3 H170607 9.652 11.999 4.603 0.5295 2.4391 -0.1040 33236TIP3 H270608 9.543 12.090 4.656 -1.8994 -0.0467 -0.5865 33237TIP3 OH270609 4.209 4.538 0.984 0.0461 -0.0944 -0.8390 33237TIP3 H170610 4.245 4.537 1.072 1.7806 0.4288 -1.5001 33237TIP3 H270611 4.280 4.505 0.928 -2.3130 -4.5143 -1.6743 33238TIP3 OH270612 8.403 2.303 11.124 0.1048 0.4562 -0.2174 33238TIP3 H170613 8.419 2.375 11.063 -1.9019 -0.4705 -1.9783 33238TIP3 H270614 8.468 2.237 11.102 0.9864 1.1043 0.3845 33239TIP3 OH270615 5.149 4.724 14.416 0.4104 0.3672 -0.0481 33239TIP3 H170616 5.066 4.768 14.436 -0.9691 -1.3888 -1.5287 33239TIP3 H270617 5.163 4.665 14.491 -1.5537 -1.7870 -1.2272 33240TIP3 OH270618 7.950 3.504 0.575 -0.3417 -0.2409 0.7576 33240TIP3 H170619 7.914 3.550 0.650 0.1802 -0.6445 1.2612 33240TIP3 H270620 7.893 3.428 0.564 0.1329 -0.6861 1.3306 33241TIP3 OH270621 10.505 11.085 2.832 -0.2485 0.3790 -0.2863 33241TIP3 H170622 10.470 11.162 2.788 -0.8735 0.3630 0.1687 33241TIP3 H270623 10.600 11.096 2.828 -0.2284 -0.2726 -2.7999 33242TIP3 OH270624 5.658 1.110 5.520 -0.4726 1.0703 -0.4682 33242TIP3 H170625 5.727 1.176 5.533 1.1793 -0.7041 0.1800 33242TIP3 H270626 5.621 1.097 5.607 1.1372 -0.8163 0.0002 33243TIP3 OH270627 3.829 11.748 14.098 0.4009 0.9011 -0.8808 33243TIP3 H170628 3.813 11.787 14.012 1.6428 -0.3429 -1.7077 33243TIP3 H270629 3.870 11.664 14.080 0.9029 0.7006 0.9396 33244TIP3 OH270630 1.010 0.227 2.609 0.4030 -0.3666 -0.3493 33244TIP3 H170631 1.060 0.284 2.551 3.3514 -3.1858 -0.8581 33244TIP3 H270632 0.967 0.165 2.551 0.0639 -0.7647 0.3123 33245TIP3 OH270633 7.978 10.860 9.280 -0.1923 -0.1425 0.1977 33245TIP3 H170634 8.060 10.848 9.233 -0.9177 -1.2238 -0.8342 33245TIP3 H270635 7.954 10.951 9.262 0.5896 0.0764 0.2180 33246TIP3 OH270636 7.183 4.510 14.085 -0.3947 -0.4562 0.2346 33246TIP3 H170637 7.121 4.443 14.057 0.3369 -0.3802 -1.6832 33246TIP3 H270638 7.134 4.592 14.076 -0.4528 -0.5130 0.0103 33247TIP3 OH270639 4.785 11.708 3.871 0.5084 0.3251 0.3304 33247TIP3 H170640 4.695 11.738 3.865 0.5822 0.3250 -2.3345 33247TIP3 H270641 4.779 11.622 3.912 -1.0997 -0.7827 -1.9805 33248TIP3 OH270642 1.587 8.507 6.493 0.2708 -0.8377 -0.0490 33248TIP3 H170643 1.681 8.492 6.503 0.2990 -0.2405 0.7271 33248TIP3 H270644 1.548 8.463 6.569 -0.2830 -2.7913 -1.3947 33249TIP3 OH270645 3.298 2.800 14.008 0.7283 -0.4746 0.4054 33249TIP3 H170646 3.282 2.732 13.943 2.2761 -1.1763 0.7057 33249TIP3 H270647 3.248 2.772 14.085 -0.2549 -0.1949 -0.1198 33250TIP3 OH270648 8.358 6.601 11.195 -0.1013 0.1670 0.0134 33250TIP3 H170649 8.272 6.589 11.156 -0.5088 1.6711 0.4063 33250TIP3 H270650 8.344 6.591 11.289 0.3822 -0.7182 0.0075 33251TIP3 OH270651 8.508 7.940 10.703 0.2768 0.1175 0.5327 33251TIP3 H170652 8.548 8.022 10.732 -0.8993 0.9177 -0.0383 33251TIP3 H270653 8.416 7.962 10.685 -0.4767 -1.6439 1.8075 33252TIP3 OH270654 2.063 7.913 14.593 0.0997 0.0098 0.3356 33252TIP3 H170655 2.041 7.849 14.525 -2.5104 1.1695 -0.0254 33252TIP3 H270656 2.032 7.997 14.559 1.2576 1.1104 1.8136 33253TIP3 OH270657 6.790 8.455 13.031 -0.0399 -0.6639 0.4276 33253TIP3 H170658 6.726 8.406 12.979 -0.1329 0.6719 -0.7922 33253TIP3 H270659 6.870 8.453 12.978 -0.9943 3.4894 -1.5949 33254TIP3 OH270660 8.670 5.619 0.816 0.4073 0.1680 -0.0736 33254TIP3 H170661 8.594 5.670 0.789 -0.2872 -1.1918 -0.7514 33254TIP3 H270662 8.639 5.568 0.891 0.6416 -0.4117 -0.3687 33255TIP3 OH270663 9.416 9.860 3.780 -0.0384 0.1199 -0.1131 33255TIP3 H170664 9.431 9.825 3.868 -1.8453 -0.3053 0.0741 33255TIP3 H270665 9.328 9.898 3.784 -1.4847 -2.5813 -2.4866 33256TIP3 OH270666 11.047 11.066 13.274 -0.0286 -0.2267 0.6401 33256TIP3 H170667 11.044 11.099 13.364 -0.9732 -0.6971 0.7848 33256TIP3 H270668 11.023 11.142 13.220 0.2628 -0.0196 0.7958 33257TIP3 OH270669 7.739 9.742 13.871 0.6094 -0.3643 -0.1014 33257TIP3 H170670 7.660 9.688 13.861 0.2361 0.4022 -1.5600 33257TIP3 H270671 7.811 9.683 13.851 0.7273 -1.8230 3.8096 33258TIP3 OH270672 1.576 2.924 14.773 -0.3259 0.0521 -0.1143 33258TIP3 H170673 1.519 2.922 14.850 1.6290 -0.6692 1.4013 33258TIP3 H270674 1.620 3.009 14.778 1.2499 -0.7592 0.7556 33259TIP3 OH270675 1.301 8.683 10.545 -0.1949 0.3848 -0.2466 33259TIP3 H170676 1.291 8.608 10.487 1.2533 -0.0199 -0.0169 33259TIP3 H270677 1.321 8.756 10.487 3.2996 -0.3991 -0.2819 33260TIP3 OH270678 3.658 1.029 9.447 -0.1950 0.5084 0.3447 33260TIP3 H170679 3.753 1.021 9.438 0.0963 2.3930 1.3241 33260TIP3 H270680 3.636 1.106 9.395 -0.9049 1.1363 1.5363 33261TIP3 OH270681 11.114 10.448 12.872 0.6031 -0.2787 -0.4185 33261TIP3 H170682 11.196 10.475 12.914 0.1268 0.8949 -0.1936 33261TIP3 H270683 11.046 10.470 12.936 -0.1616 1.7654 -1.8266 33262TIP3 OH270684 6.615 8.813 12.853 0.2601 0.1864 0.6622 33262TIP3 H170685 6.519 8.824 12.851 -0.0682 -2.0489 1.2667 33262TIP3 H270686 6.635 8.801 12.945 1.5286 2.9976 0.8581 33263TIP3 OH270687 3.282 4.921 13.078 -0.1970 -0.2749 -0.1558 33263TIP3 H170688 3.272 4.848 13.017 2.1270 -0.8565 0.0442 33263TIP3 H270689 3.368 4.957 13.057 0.2739 0.0828 2.1470 33264TIP3 OH270690 1.080 5.881 13.150 -0.1573 0.6398 -0.7163 33264TIP3 H170691 1.168 5.848 13.167 0.6011 2.4420 -0.9505 33264TIP3 H270692 1.058 5.933 13.227 -0.9174 0.4199 -0.7796 33265TIP3 OH270693 0.456 6.535 4.296 -0.1542 0.2938 -0.5964 33265TIP3 H170694 0.389 6.601 4.317 -0.5137 0.6418 -2.6769 33265TIP3 H270695 0.406 6.455 4.282 0.0326 0.1837 -0.6261 33266TIP3 OH270696 1.216 7.051 12.232 -0.6003 -0.1645 -0.1532 33266TIP3 H170697 1.165 7.112 12.178 -1.9017 1.5210 2.7415 33266TIP3 H270698 1.282 7.107 12.274 0.4166 -1.4324 -0.0133 33267TIP3 OH270699 5.028 7.253 0.430 -0.2133 0.4564 -0.0365 33267TIP3 H170700 4.934 7.263 0.446 -0.0021 1.5152 0.6442 33267TIP3 H270701 5.044 7.308 0.353 -0.4540 -1.2165 -1.3573 33268TIP3 OH270702 11.818 2.316 13.685 0.5120 0.1359 0.1742 33268TIP3 H170703 11.812 2.228 13.649 1.5153 0.5721 -1.1534 33268TIP3 H270704 11.859 2.305 13.771 2.1506 -0.5659 -0.6552 33269TIP3 OH270705 4.572 0.023 0.166 -0.0889 0.8601 0.2557 33269TIP3 H170706 4.646 0.080 0.187 -0.2950 1.4961 -0.6765 33269TIP3 H270707 4.597 12.104 0.084 1.0277 -2.1474 2.0194 33270TIP3 OH270708 5.499 2.459 10.185 -0.2016 0.1194 -0.1390 33270TIP3 H170709 5.415 2.459 10.230 -0.4536 1.8586 -0.5386 33270TIP3 H270710 5.548 2.531 10.224 0.8990 -0.5030 -0.3118 33271TIP3 OH270711 10.461 1.786 4.213 0.9285 -0.4113 -0.1974 33271TIP3 H170712 10.444 1.874 4.179 2.8050 -0.1846 -0.6611 33271TIP3 H270713 10.513 1.743 4.145 -0.7104 -2.2602 -0.4047 33272TIP3 OH270714 4.279 2.112 10.597 0.3062 0.1604 -0.3228 33272TIP3 H170715 4.310 2.140 10.512 -0.1995 0.6801 -0.3452 33272TIP3 H270716 4.309 2.180 10.658 -0.5179 0.5283 -0.3054 33273TIP3 OH270717 6.342 1.475 1.504 -0.4266 0.1140 0.1652 33273TIP3 H170718 6.353 1.486 1.410 0.4647 3.3047 0.5256 33273TIP3 H270719 6.319 1.563 1.536 -0.5836 -0.8369 2.9416 33274TIP3 OH270720 9.966 11.659 15.400 0.0153 -0.3955 -0.1689 33274TIP3 H170721 9.977 11.650 0.034 -1.7199 1.9766 0.3633 33274TIP3 H270722 9.889 11.607 15.379 -1.9246 2.0033 0.5086 33275TIP3 OH270723 4.115 11.592 5.834 0.1782 -0.4398 0.1772 33275TIP3 H170724 4.051 11.632 5.894 0.3937 0.0278 0.0993 33275TIP3 H270725 4.087 11.501 5.827 -1.0538 -0.0138 -0.6097 33276TIP3 OH270726 8.083 10.013 13.397 -0.3113 0.1832 -0.2244 33276TIP3 H170727 8.014 10.074 13.427 0.1433 -0.3820 2.1683 33276TIP3 H270728 8.151 10.070 13.361 -1.3359 0.8434 -1.1926 33277TIP3 OH270729 11.556 6.723 10.900 0.0303 -0.3214 0.1442 33277TIP3 H170730 11.629 6.716 10.838 0.6576 -1.0697 0.9388 33277TIP3 H270731 11.578 6.800 10.953 0.1285 -0.4092 0.2326 33278TIP3 OH270732 10.935 9.545 10.830 -0.4799 0.5984 -0.2599 33278TIP3 H170733 11.010 9.561 10.886 -0.5811 -1.7327 0.6361 33278TIP3 H270734 10.862 9.588 10.874 -0.1274 0.7823 0.1445 33279TIP3 OH270735 3.670 10.023 14.395 0.2123 -0.2700 -0.1280 33279TIP3 H170736 3.734 9.951 14.401 -0.0411 -0.4858 0.0579 33279TIP3 H270737 3.629 10.024 14.482 1.8657 1.6647 0.7054 33280TIP3 OH270738 1.566 6.827 14.676 0.0564 -0.1579 0.3696 33280TIP3 H170739 1.473 6.834 14.697 0.8086 3.2743 3.9358 33280TIP3 H270740 1.583 6.733 14.672 -3.1156 -0.9793 2.2760 33281TIP3 OH270741 1.399 4.417 10.308 -0.1982 -0.0685 0.0721 33281TIP3 H170742 1.377 4.486 10.372 1.5019 0.6679 -0.0776 33281TIP3 H270743 1.484 4.384 10.337 -0.1358 -0.8312 -0.9241 33282TIP3 OH270744 1.145 2.692 2.960 0.1123 -0.0580 -0.2277 33282TIP3 H170745 1.167 2.715 2.870 -1.7338 0.9024 -0.4826 33282TIP3 H270746 1.085 2.618 2.952 1.7657 -1.5218 0.3590 33283TIP3 OH270747 2.614 6.656 1.097 -0.0355 -0.3033 -0.3751 33283TIP3 H170748 2.598 6.612 1.014 0.1039 -1.6121 0.2612 33283TIP3 H270749 2.528 6.659 1.140 0.1005 -0.6915 -0.0718 33284TIP3 OH270750 4.501 7.331 12.028 0.5254 0.6364 -0.3805 33284TIP3 H170751 4.442 7.316 11.954 -3.2523 2.2863 1.9659 33284TIP3 H270752 4.542 7.416 12.009 -1.4498 1.7177 -0.1315 33285TIP3 OH270753 8.857 4.178 2.375 -0.0875 -0.3909 -0.4514 33285TIP3 H170754 8.855 4.273 2.374 -1.1156 -0.3827 -2.3891 33285TIP3 H270755 8.815 4.153 2.457 -0.4202 0.8234 -0.2465 33286TIP3 OH270756 2.274 0.353 5.060 0.1244 0.2132 0.0154 33286TIP3 H170757 2.191 0.400 5.068 -1.1711 -2.0616 0.5959 33286TIP3 H270758 2.286 0.341 4.966 0.3235 1.3744 -0.1252 33287TIP3 OH270759 8.439 1.289 3.327 0.3604 -0.8384 0.7337 33287TIP3 H170760 8.396 1.302 3.242 2.9388 -0.3540 -0.5886 33287TIP3 H270761 8.367 1.289 3.390 -1.7427 -2.0146 -1.4896 33288TIP3 OH270762 7.653 9.910 1.790 0.0005 -0.0306 -0.0260 33288TIP3 H170763 7.562 9.938 1.798 0.0610 0.0246 0.5398 33288TIP3 H270764 7.695 9.977 1.737 -0.0465 0.5213 0.6161 33289TIP3 OH270765 3.893 8.339 9.969 -0.2912 0.4292 0.5534 33289TIP3 H170766 3.954 8.353 9.897 0.0794 -2.0360 0.2980 33289TIP3 H270767 3.892 8.423 10.016 1.1036 1.4175 -1.0414 33290TIP3 OH270768 10.288 10.673 14.974 -0.2168 0.2400 -0.0342 33290TIP3 H170769 10.324 10.628 14.897 -2.6113 0.2565 -1.2438 33290TIP3 H270770 10.215 10.618 15.002 0.3120 0.5051 1.9674 33291TIP3 OH270771 9.842 3.435 1.662 -0.2433 0.0016 -0.2878 33291TIP3 H170772 9.933 3.433 1.632 0.3339 -1.5607 1.3974 33291TIP3 H270773 9.804 3.510 1.617 0.6602 -1.7309 -4.3770 33292TIP3 OH270774 3.232 2.894 1.973 0.0342 0.4836 0.5752 33292TIP3 H170775 3.299 2.934 2.029 -1.5425 2.0098 1.4843 33292TIP3 H270776 3.162 2.870 2.034 0.0785 -1.9354 -0.2270 33293TIP3 OH270777 10.761 6.110 2.721 0.3803 0.4542 -0.2081 33293TIP3 H170778 10.739 6.044 2.787 0.3835 0.8825 0.2257 33293TIP3 H270779 10.713 6.083 2.643 1.2857 -0.7141 -0.3981 33294TIP3 OH270780 11.899 11.958 1.672 0.7496 -0.3800 0.3384 33294TIP3 H170781 11.979 11.947 1.724 1.2489 -0.4382 -0.4256 33294TIP3 H270782 11.883 12.053 1.674 -0.5626 -0.5848 2.5143 33295TIP3 OH270783 6.966 5.449 13.022 0.0367 0.5105 -0.6387 33295TIP3 H170784 6.985 5.543 13.028 -0.7775 0.6817 -0.6306 33295TIP3 H270785 7.037 5.414 12.968 -0.8450 1.5059 -2.5129 33296TIP3 OH270786 11.559 2.500 10.149 -0.2096 -0.5830 0.3397 33296TIP3 H170787 11.571 2.456 10.065 1.4718 -1.0725 0.7842 33296TIP3 H270788 11.566 2.594 10.128 -2.1733 -0.5523 -0.3701 33297TIP3 OH270789 8.369 3.898 13.164 -0.7693 -0.2413 -0.4531 33297TIP3 H170790 8.366 3.922 13.257 1.1354 -2.1509 0.1996 33297TIP3 H270791 8.293 3.941 13.125 -0.7097 1.9657 1.6415 33298TIP3 OH270792 0.954 4.539 13.242 0.1148 -0.5532 -0.3443 33298TIP3 H170793 0.998 4.623 13.256 -1.2181 0.0147 0.6848 33298TIP3 H270794 0.946 4.531 13.147 0.5438 0.3174 -0.4615 33299TIP3 OH270795 8.962 6.905 12.545 -0.2820 -0.0324 0.3180 33299TIP3 H170796 8.995 6.934 12.631 0.2559 -0.1333 0.1467 33299TIP3 H270797 8.866 6.903 12.556 -0.4820 2.9364 0.0099 33300TIP3 OH270798 9.155 8.168 14.115 0.0123 0.3841 0.5937 33300TIP3 H170799 9.236 8.218 14.117 1.0875 -0.7451 -4.1621 33300TIP3 H270800 9.181 8.078 14.136 -0.5598 0.4408 1.6412 33301TIP3 OH270801 7.867 1.450 12.885 -0.0103 -0.2414 -0.1706 33301TIP3 H170802 7.821 1.517 12.835 -0.0823 0.0583 0.2843 33301TIP3 H270803 7.955 1.449 12.847 -0.4705 -1.0585 -1.2673 33302TIP3 OH270804 4.035 2.444 14.958 -0.2870 0.7018 -0.2723 33302TIP3 H170805 4.107 2.439 15.021 0.2505 1.8907 -0.7535 33302TIP3 H270806 4.052 2.372 14.897 0.5128 0.9504 -0.3698 33303TIP3 OH270807 11.032 4.297 9.532 0.4030 0.0115 0.4707 33303TIP3 H170808 11.085 4.219 9.518 -0.6287 -0.6340 0.0134 33303TIP3 H270809 10.942 4.269 9.513 0.0956 1.5060 -0.4456 33304TIP3 OH270810 9.838 11.048 2.421 0.1773 -0.0412 -0.3628 33304TIP3 H170811 9.891 11.062 2.499 -0.2602 0.0926 -0.0885 33304TIP3 H270812 9.764 11.108 2.430 0.5111 0.5217 -1.2508 33305TIP3 OH270813 10.356 6.743 11.988 -0.2810 -0.2152 0.2615 33305TIP3 H170814 10.398 6.658 11.999 1.6428 0.8298 1.8039 33305TIP3 H270815 10.262 6.725 11.987 0.1041 -2.3915 -0.1275 33306TIP3 OH270816 6.801 11.679 11.496 0.1369 0.1150 -0.4020 33306TIP3 H170817 6.763 11.653 11.413 -0.4258 -1.2808 0.2597 33306TIP3 H270818 6.868 11.614 11.514 0.7506 0.8089 -0.0905 33307TIP3 OH270819 11.131 7.150 2.128 -0.5278 0.3901 -0.1750 33307TIP3 H170820 11.189 7.220 2.156 0.7932 -0.3684 -0.8962 33307TIP3 H270821 11.047 7.193 2.109 0.3836 1.8374 -1.0518 33308TIP3 OH270822 6.403 5.950 15.376 0.0808 -0.8480 0.1714 33308TIP3 H170823 6.450 5.898 15.310 1.1454 0.2431 0.0267 33308TIP3 H270824 6.448 6.034 15.375 -1.6298 0.0931 0.3798 33309TIP3 OH270825 5.405 3.355 14.252 -0.6028 0.3642 0.5497 33309TIP3 H170826 5.470 3.299 14.210 -1.0929 0.7875 -0.8218 33309TIP3 H270827 5.323 3.308 14.242 -0.6214 0.0641 1.8461 33310TIP3 OH270828 1.244 8.944 9.952 0.1931 -0.3169 0.2320 33310TIP3 H170829 1.266 8.850 9.951 -0.3812 -0.4532 0.3272 33310TIP3 H270830 1.186 8.956 9.877 -0.1356 -0.1326 0.5175 33311TIP3 OH270831 6.893 3.100 3.358 0.4420 0.1668 0.2770 33311TIP3 H170832 6.961 3.044 3.398 0.2819 -1.1528 -1.1982 33311TIP3 H270833 6.811 3.064 3.391 0.2689 -1.4208 -1.7220 33312TIP3 OH270834 4.951 0.750 11.112 -0.3294 0.2040 0.2453 33312TIP3 H170835 4.868 0.766 11.067 -0.5885 0.0152 0.6508 33312TIP3 H270836 4.926 0.723 11.200 0.1473 -0.6595 0.1226 33313TIP3 OH270837 0.729 11.586 12.144 -0.2156 -0.2918 0.0737 33313TIP3 H170838 0.782 11.591 12.223 -0.3916 -0.8196 0.2296 33313TIP3 H270839 0.777 11.638 12.079 0.3402 -0.5255 0.2973 33314TIP3 OH270840 2.457 8.193 4.023 -0.2911 0.2198 -0.1735 33314TIP3 H170841 2.494 8.256 4.084 -1.0207 1.2743 -0.7818 33314TIP3 H270842 2.391 8.146 4.074 1.3189 -1.1809 0.7148 33315TIP3 OH270843 11.809 11.508 3.190 0.4624 -0.2377 0.8787 33315TIP3 H170844 11.879 11.550 3.240 0.8762 -1.0947 1.0362 33315TIP3 H270845 11.734 11.505 3.249 0.4425 0.2358 0.8786 33316TIP3 OH270846 5.375 11.162 14.271 0.1951 0.3048 0.2665 33316TIP3 H170847 5.392 11.068 14.268 2.2355 0.6548 -0.9593 33316TIP3 H270848 5.280 11.170 14.262 0.1774 -1.5695 -2.2616 33317TIP3 OH270849 7.955 7.096 11.732 -1.0930 -0.2919 0.5407 33317TIP3 H170850 7.885 7.076 11.795 -1.4102 -2.2779 -0.3783 33317TIP3 H270851 7.910 7.140 11.660 -1.3794 -1.4042 0.0313 33318TIP3 OH270852 11.624 4.234 0.335 0.2522 -0.3782 -0.4279 33318TIP3 H170853 11.719 4.224 0.333 0.2216 -0.7632 -0.0975 33318TIP3 H270854 11.598 4.206 0.423 -0.1181 0.1834 -0.3482 33319TIP3 OH270855 8.421 10.497 4.090 -0.2319 0.6299 -0.4519 33319TIP3 H170856 8.403 10.417 4.138 2.1672 -0.3976 -1.0909 33319TIP3 H270857 8.440 10.562 4.157 1.6385 -0.4002 0.0899 33320TIP3 OH270858 4.263 4.298 2.994 -0.3044 -0.1435 -0.4748 33320TIP3 H170859 4.329 4.246 2.947 1.0594 1.0627 0.0170 33320TIP3 H270860 4.199 4.234 3.025 0.7076 -1.3787 -0.8675 33321TIP3 OH270861 3.422 2.377 3.127 -0.3089 0.4773 -0.1458 33321TIP3 H170862 3.411 2.432 3.049 -1.1872 0.4462 -0.0478 33321TIP3 H270863 3.351 2.403 3.185 1.3456 1.7771 1.4232 33322TIP3 OH270864 7.475 0.340 14.896 -0.0144 0.2389 -0.4525 33322TIP3 H170865 7.536 0.316 14.966 -0.0727 -3.4465 -1.4383 33322TIP3 H270866 7.404 0.276 14.904 0.0104 -0.3950 -3.8516 33323TIP3 OH270867 8.201 5.791 1.663 0.2970 0.1844 -0.2351 33323TIP3 H170868 8.126 5.736 1.643 -0.4298 0.9923 0.2016 33323TIP3 H270869 8.230 5.760 1.749 -0.6018 0.9842 0.3729 33324TIP3 OH270870 3.439 10.795 5.409 -0.2888 0.6052 -0.0177 33324TIP3 H170871 3.373 10.861 5.433 0.0933 0.4249 1.6319 33324TIP3 H270872 3.506 10.844 5.362 -0.6383 1.1558 0.0524 33325TIP3 OH270873 5.679 11.731 5.190 -0.3917 -0.0646 0.7072 33325TIP3 H170874 5.683 11.722 5.285 1.3969 -0.0238 0.6617 33325TIP3 H270875 5.714 11.818 5.172 -0.3460 -0.2273 -0.0136 33326TIP3 OH270876 9.468 9.169 14.471 -0.1672 0.0244 -0.5061 33326TIP3 H170877 9.377 9.139 14.480 -0.6912 2.0863 2.4278 33326TIP3 H270878 9.464 9.264 14.482 2.3817 0.1147 0.4957 33327TIP3 OH270879 3.997 6.048 0.395 -0.3308 -0.6970 -0.2743 33327TIP3 H170880 3.953 6.022 0.314 -0.7658 -0.6585 -0.0532 33327TIP3 H270881 3.999 6.144 0.391 -0.5581 -0.6855 -0.1347 33328TIP3 OH270882 7.852 11.186 4.489 -0.2563 0.3015 -0.2747 33328TIP3 H170883 7.784 11.245 4.456 1.5350 1.0237 -3.0736 33328TIP3 H270884 7.807 11.103 4.503 -2.0005 1.1574 -0.5738 33329TIP3 OH270885 9.707 5.606 3.042 0.0845 -0.0973 0.3302 33329TIP3 H170886 9.619 5.613 3.006 -0.1783 -1.1301 0.7416 33329TIP3 H270887 9.710 5.671 3.113 -0.4454 -0.2792 0.5183 33330TIP3 OH270888 4.443 2.572 12.179 -1.1195 -0.5329 -0.5907 33330TIP3 H170889 4.386 2.625 12.234 -1.8900 -0.8996 -1.0150 33330TIP3 H270890 4.390 2.552 12.102 0.2313 0.7224 -1.9145 33331TIP3 OH270891 0.380 7.415 3.940 -0.4618 0.2353 0.3153 33331TIP3 H170892 0.422 7.415 3.854 0.6479 0.9168 0.8374 33331TIP3 H270893 0.291 7.448 3.923 -0.3815 -0.0132 -0.6224 33332TIP3 OH270894 3.891 1.286 12.244 -0.0323 -0.4333 0.3975 33332TIP3 H170895 3.966 1.321 12.292 1.2114 -0.6718 -1.2783 33332TIP3 H270896 3.917 1.197 12.219 -0.2875 -0.0476 -1.3774 33333TIP3 OH270897 0.428 4.035 3.161 0.5839 0.5052 -0.2730 33333TIP3 H170898 0.347 3.985 3.162 0.5085 0.6049 -0.9804 33333TIP3 H270899 0.409 4.114 3.210 -0.0856 1.0400 -1.3726 33334TIP3 OH270900 0.219 8.433 4.690 -0.1430 0.3538 0.0871 33334TIP3 H170901 0.266 8.499 4.640 0.7857 1.8391 2.7073 33334TIP3 H270902 0.287 8.390 4.742 -1.0198 -1.2675 -0.0408 33335TIP3 OH270903 7.998 2.746 13.396 0.0094 0.2261 0.2416 33335TIP3 H170904 8.053 2.687 13.447 -0.4178 -0.0619 0.3703 33335TIP3 H270905 7.924 2.767 13.453 -0.2660 0.2228 -0.1076 33336TIP3 OH270906 0.602 10.222 10.102 0.1138 0.0046 -0.3194 33336TIP3 H170907 0.526 10.212 10.158 0.7877 1.8387 1.0406 33336TIP3 H270908 0.596 10.150 10.040 -1.6361 -1.0608 0.9893 33337TIP3 OH270909 0.473 5.706 5.479 -0.1539 -0.6873 -0.8503 33337TIP3 H170910 0.414 5.696 5.554 2.0987 -0.3901 1.1072 33337TIP3 H270911 0.470 5.799 5.458 0.3098 -0.4911 -0.0961 33338TIP3 OH270912 0.065 6.323 11.128 -0.8415 -0.5685 0.4871 33338TIP3 H170913 0.013 6.351 11.052 -1.7640 0.8102 1.5703 33338TIP3 H270914 0.125 6.395 11.145 0.0150 -1.2746 0.5004 33339TIP3 OH270915 3.103 5.507 12.517 -0.3125 -0.3550 0.3101 33339TIP3 H170916 3.187 5.546 12.540 1.3964 -2.6404 -1.6015 33339TIP3 H270917 3.073 5.556 12.440 0.5319 -1.0718 -0.4962 33340TIP3 OH270918 5.638 4.901 6.119 -0.6110 -0.1810 -0.1622 33340TIP3 H170919 5.725 4.869 6.096 0.2844 2.1273 -0.2582 33340TIP3 H270920 5.589 4.899 6.037 -0.3013 -0.4482 -0.3426 33341TIP3 OH270921 3.158 10.473 4.941 -0.0549 -0.1695 -0.0734 33341TIP3 H170922 3.138 10.382 4.960 0.8933 -1.1285 -3.1234 33341TIP3 H270923 3.074 10.512 4.917 -0.1633 -0.8377 -0.8171 33342TIP3 OH270924 0.317 9.708 4.590 -0.5084 0.0579 0.0455 33342TIP3 H170925 0.238 9.654 4.581 -1.3436 1.3726 -0.7013 33342TIP3 H270926 0.348 9.720 4.501 -1.0928 1.8800 0.0442 33343TIP3 OH270927 6.869 8.587 4.055 -0.3069 -0.2740 0.1038 33343TIP3 H170928 6.817 8.530 4.113 0.5544 -0.1205 1.0579 33343TIP3 H270929 6.808 8.615 3.987 -0.7814 -2.2931 -0.3748 33344TIP3 OH270930 9.338 4.495 0.429 0.1677 -0.6481 -0.8705 33344TIP3 H170931 9.432 4.499 0.447 0.0957 3.7371 -0.3012 33344TIP3 H270932 9.299 4.467 0.512 0.8694 1.2683 0.1778 33345TIP3 OH270933 5.421 6.621 3.001 -0.1047 0.0640 0.2285 33345TIP3 H170934 5.377 6.702 2.978 0.7387 0.4003 -0.2771 33345TIP3 H270935 5.455 6.588 2.917 0.2104 -0.4084 0.5373 33346TIP3 OH270936 4.992 0.907 3.454 0.2239 -0.0881 0.4293 33346TIP3 H170937 5.085 0.929 3.458 0.2020 0.0336 0.2918 33346TIP3 H270938 4.961 0.949 3.373 -0.0360 0.2147 0.6843 33347TIP3 OH270939 0.189 6.934 14.086 0.5829 0.5529 0.1021 33347TIP3 H170940 0.195 6.999 14.015 0.3755 -0.2606 -0.6800 33347TIP3 H270941 0.099 6.944 14.119 0.7432 1.0709 0.3968 33348TIP3 OH270942 3.209 10.803 11.182 0.0041 -0.1272 0.0113 33348TIP3 H170943 3.170 10.734 11.236 -1.9863 0.0645 -1.0654 33348TIP3 H270944 3.258 10.856 11.244 0.6102 -1.8094 1.0620 33349TIP3 OH270945 3.020 11.523 4.159 -0.6879 -0.2360 0.4191 33349TIP3 H170946 2.933 11.526 4.199 -0.8679 1.2752 -0.0325 33349TIP3 H270947 3.009 11.565 4.074 0.6452 0.7839 0.7144 33350TIP3 OH270948 8.521 4.713 11.279 -0.2630 -0.3833 -0.2629 33350TIP3 H170949 8.457 4.644 11.264 -0.7422 0.4472 -2.2508 33350TIP3 H270950 8.507 4.776 11.208 1.1587 1.0207 0.6274 33351TIP3 OH270951 6.677 0.998 1.320 0.0329 -0.5652 -0.1879 33351TIP3 H170952 6.647 0.911 1.346 0.9226 -0.5450 1.0226 33351TIP3 H270953 6.773 0.992 1.323 0.1013 0.5045 0.1582 33352TIP3 OH270954 5.869 2.369 2.557 0.6409 -0.4437 -0.1270 33352TIP3 H170955 5.894 2.352 2.466 0.5688 -0.9830 -0.0502 33352TIP3 H270956 5.774 2.367 2.556 0.5241 2.1455 -0.5226 33353TIP3 OH270957 7.216 5.455 14.427 0.5105 -0.1904 -0.5261 33353TIP3 H170958 7.131 5.418 14.403 0.7788 -0.9355 -0.3564 33353TIP3 H270959 7.201 5.495 14.513 1.0190 -3.0520 1.0483 33354TIP3 OH270960 1.861 11.652 12.137 -0.0090 0.8804 0.3260 33354TIP3 H170961 1.922 11.630 12.207 1.6467 0.1948 -1.2677 33354TIP3 H270962 1.883 11.742 12.113 1.3276 0.2162 -1.1096 33355TIP3 OH270963 6.695 4.570 15.364 0.7955 -0.1506 -0.4735 33355TIP3 H170964 6.629 4.544 15.300 0.7139 1.2177 -0.9808 33355TIP3 H270965 6.759 4.498 15.363 -1.4101 -2.2582 1.1750 33356TIP3 OH270966 1.543 10.487 11.785 0.4255 0.3757 -0.2532 33356TIP3 H170967 1.573 10.401 11.813 -0.5264 -0.0329 -0.4414 33356TIP3 H270968 1.508 10.527 11.865 -1.2515 -0.3446 -0.5829 33357TIP3 OH270969 2.961 2.502 4.296 0.4644 -0.5736 -0.2720 33357TIP3 H170970 2.881 2.460 4.327 -1.3860 0.9812 -2.6107 33357TIP3 H270971 2.933 2.590 4.271 3.4154 0.8571 0.9814 33358TIP3 OH270972 11.886 10.466 1.183 0.0472 0.0809 -0.2620 33358TIP3 H170973 11.852 10.486 1.096 -2.0567 -1.0201 0.2593 33358TIP3 H270974 11.917 10.376 1.177 -0.8851 -0.2883 0.3347 33359TIP3 OH270975 1.131 9.144 4.607 -0.1325 -0.2037 -0.2786 33359TIP3 H170976 1.150 9.152 4.700 -0.3134 -0.0510 -0.2531 33359TIP3 H270977 1.111 9.051 4.595 -0.7606 -0.1065 -0.0344 33360TIP3 OH270978 2.213 5.025 3.700 -0.7622 0.6147 0.2291 33360TIP3 H170979 2.163 5.034 3.782 -0.5212 -1.2795 0.6349 33360TIP3 H270980 2.293 5.075 3.715 -1.3469 1.4612 0.6015 33361TIP3 OH270981 6.594 2.164 0.987 0.0250 0.1001 0.2384 33361TIP3 H170982 6.531 2.122 1.045 -1.3150 2.4117 0.5597 33361TIP3 H270983 6.594 2.256 1.013 0.1117 1.0630 -2.7446 33362TIP3 OH270984 0.388 7.512 13.385 -0.3325 0.2489 0.6452 33362TIP3 H170985 0.400 7.590 13.440 -1.8363 -0.0656 1.4532 33362TIP3 H270986 0.348 7.546 13.305 0.1210 0.4487 0.4955 33363TIP3 OH270987 1.523 6.117 0.473 0.0109 -0.1043 -0.1746 33363TIP3 H170988 1.594 6.052 0.476 0.9766 0.7694 -1.9822 33363TIP3 H270989 1.445 6.065 0.453 0.8296 -0.7523 -1.9782 33364TIP3 OH270990 2.547 8.340 4.605 -0.1906 -0.4448 -0.5203 33364TIP3 H170991 2.525 8.428 4.634 -0.5373 -0.6140 -0.2682 33364TIP3 H270992 2.639 8.329 4.629 -0.2277 -0.2570 -0.2879 33365TIP3 OH270993 1.574 8.877 11.757 -0.6547 -0.4694 -0.5341 33365TIP3 H170994 1.592 8.941 11.688 -0.1433 -0.0762 -0.0471 33365TIP3 H270995 1.642 8.811 11.747 -0.3802 -0.2416 -0.2098 33366TIP3 OH270996 4.921 0.833 0.218 -0.2824 0.0525 0.2205 33366TIP3 H170997 4.836 0.834 0.173 -0.8732 1.1148 1.2962 33366TIP3 H270998 4.959 0.748 0.195 0.0368 1.0012 -3.2892 33367TIP3 OH270999 11.261 5.511 0.773 -0.6180 0.0881 0.0002 33367TIP3 H171000 11.262 5.541 0.864 -1.4253 -1.7661 0.6879 33367TIP3 H271001 11.309 5.578 0.724 2.0395 -0.0656 2.1685 33368TIP3 OH271002 10.282 0.852 0.524 0.1807 0.6239 0.4778 33368TIP3 H171003 10.278 0.902 0.442 2.1109 -2.5239 -1.7643 33368TIP3 H271004 10.365 0.879 0.564 1.3354 -0.7491 -0.8456 33369TIP3 OH271005 10.908 6.539 2.663 0.2893 -0.7583 -0.2481 33369TIP3 H171006 10.846 6.541 2.590 2.7898 2.2536 -2.5575 33369TIP3 H271007 10.945 6.451 2.661 -0.5567 -1.1171 -1.8612 33370TIP3 OH271008 2.646 4.059 13.686 -0.3316 -0.3696 0.1267 33370TIP3 H171009 2.719 4.065 13.624 -1.0179 -0.5499 -0.7126 33370TIP3 H271010 2.689 4.048 13.771 0.7202 2.7573 0.1165 33371TIP3 OH271011 3.621 7.331 12.852 -0.1344 0.1794 -0.0835 33371TIP3 H171012 3.614 7.237 12.864 2.0188 -0.3399 -2.1032 33371TIP3 H271013 3.653 7.364 12.936 0.3305 -1.1019 0.2611 33372TIP3 OH271014 2.367 9.617 15.149 0.0721 1.0479 -0.1675 33372TIP3 H171015 2.348 9.590 15.239 -1.1821 0.3825 -0.6009 33372TIP3 H271016 2.415 9.699 15.158 0.6144 0.6167 1.1206 33373TIP3 OH271017 12.056 2.373 6.630 0.1872 0.4216 -0.5971 33373TIP3 H171018 12.081 2.447 6.686 2.1265 -0.1042 -0.6715 33373TIP3 H271019 0.012 2.321 6.624 -0.8605 -1.1447 -1.3869 33374TIP3 OH271020 1.790 0.264 14.813 -0.0747 0.6280 0.3379 33374TIP3 H171021 1.885 0.251 14.805 -0.2185 -0.7616 0.5825 33374TIP3 H271022 1.780 0.311 14.896 0.3098 -0.9602 1.3332 33375TIP3 OH271023 11.284 4.635 0.180 -0.1642 -0.1718 -0.1293 33375TIP3 H171024 11.346 4.687 0.130 -0.7089 -1.2040 -1.9855 33375TIP3 H271025 11.329 4.552 0.195 -0.4760 -0.3221 -0.0096 33376TIP3 OH271026 1.484 7.423 6.080 -0.3585 -0.0035 -0.2279 33376TIP3 H171027 1.568 7.383 6.101 -1.4295 -1.1661 2.1396 33376TIP3 H271028 1.491 7.513 6.112 -0.1116 -0.1618 0.1592 33377TIP3 OH271029 1.421 8.371 13.561 -0.8558 -0.4002 0.0801 33377TIP3 H171030 1.415 8.465 13.545 -1.7273 -0.8389 -2.5726 33377TIP3 H271031 1.465 8.337 13.483 -1.4566 -2.3143 0.5438 33378TIP3 OH271032 0.524 1.019 5.883 -0.4871 0.3210 -0.1526 33378TIP3 H171033 0.429 1.011 5.884 -0.5375 0.3696 2.0493 33378TIP3 H271034 0.541 1.106 5.846 -1.4934 1.3892 1.7136 33379TIP3 OH271035 1.603 6.012 11.912 0.0412 -0.3947 0.0923 33379TIP3 H171036 1.641 5.990 11.827 -0.0164 1.3302 -0.4274 33379TIP3 H271037 1.538 5.944 11.927 0.6466 -1.2110 -0.8339 33380TIP3 OH271038 0.854 6.217 4.964 -0.2882 0.2038 -0.0878 33380TIP3 H171039 0.939 6.204 4.921 -0.5014 -0.7026 -0.2621 33380TIP3 H271040 0.803 6.139 4.940 -1.1218 0.6747 0.1298 33381TIP3 OH271041 4.228 8.773 11.987 -0.0476 -0.5839 -0.0663 33381TIP3 H171042 4.272 8.855 12.006 -1.4399 0.1833 -0.0096 33381TIP3 H271043 4.136 8.791 12.005 -0.5011 -1.8793 -0.9718 33382TIP3 OH271044 4.565 10.746 1.263 -0.5080 -0.3549 0.0875 33382TIP3 H171045 4.631 10.682 1.290 -0.2361 -0.3074 -0.4518 33382TIP3 H271046 4.526 10.777 1.345 -0.9071 -1.4912 0.3475 33383TIP3 OH271047 6.564 9.231 12.687 -0.5012 -0.0390 -0.4799 33383TIP3 H171048 6.469 9.218 12.687 -0.3518 -1.3593 0.0881 33383TIP3 H271049 6.586 9.253 12.597 -1.4306 1.1021 -0.4480 33384TIP3 OH271050 1.930 2.465 11.062 -0.8364 0.5640 0.2947 33384TIP3 H171051 1.966 2.436 10.978 -2.5585 -1.2362 0.0938 33384TIP3 H271052 1.963 2.554 11.073 1.5015 -0.0448 -1.0427 33385TIP3 OH271053 8.636 4.430 4.815 0.0080 0.1399 -0.4164 33385TIP3 H171054 8.644 4.494 4.745 -1.2215 0.5103 -0.2489 33385TIP3 H271055 8.604 4.350 4.772 -0.1689 0.1830 -0.3661 33386TIP3 OH271056 7.421 2.243 0.525 0.5118 -0.2079 0.1050 33386TIP3 H171057 7.414 2.331 0.487 -0.3038 -0.2088 0.2244 33386TIP3 H271058 7.419 2.258 0.620 0.0830 -0.3641 0.1256 33387TIP3 OH271059 0.467 3.941 15.402 0.0176 -0.0776 0.0492 33387TIP3 H171060 0.547 3.993 15.393 0.6222 -0.8791 0.6230 33387TIP3 H271061 0.410 3.972 15.332 1.0473 0.1247 -0.7272 33388TIP3 OH271062 6.136 11.106 10.200 0.3313 0.0631 -0.4013 33388TIP3 H171063 6.220 11.144 10.176 -0.2403 0.2695 -2.2557 33388TIP3 H271064 6.072 11.176 10.185 -0.4779 -0.9123 -1.7631 33389TIP3 OH271065 0.528 6.139 4.018 -0.0244 -0.6019 0.6419 33389TIP3 H171066 0.481 6.221 4.000 1.4481 0.4726 1.5191 33389TIP3 H271067 0.509 6.120 4.110 0.4757 -0.6801 0.7299 33390TIP3 OH271068 6.789 1.554 4.729 -0.6452 -0.5049 -0.1728 33390TIP3 H171069 6.880 1.526 4.713 0.2450 3.0067 -2.2779 33390TIP3 H271070 6.785 1.570 4.823 1.5433 0.9434 -0.2514 33391TIP3 OH271071 4.268 5.944 4.618 -0.4205 -1.2115 -0.2941 33391TIP3 H171072 4.276 5.943 4.714 1.3531 -0.8578 -0.4158 33391TIP3 H271073 4.315 6.023 4.591 0.0629 -1.9042 -1.5279 33392TIP3 OH271074 0.284 0.616 14.015 -0.3166 0.2072 0.3662 33392TIP3 H171075 0.192 0.633 13.999 -0.8152 -0.7872 1.9517 33392TIP3 H271076 0.328 0.697 13.991 -1.6280 0.8038 -0.1038 33393TIP3 OH271077 2.074 7.159 12.839 -0.1251 0.0405 -0.1663 33393TIP3 H171078 2.134 7.197 12.774 -0.1028 -0.9917 -0.7684 33393TIP3 H271079 2.053 7.232 12.897 1.4228 0.5220 -0.1563 33394TIP3 OH271080 6.537 2.386 3.870 0.0262 -0.0630 -0.0989 33394TIP3 H171081 6.497 2.301 3.886 0.0420 0.2413 1.8057 33394TIP3 H271082 6.520 2.404 3.777 -1.4192 -1.3810 -0.1233 33395TIP3 OH271083 6.172 1.915 9.573 0.4556 -0.1259 0.0950 33395TIP3 H171084 6.256 1.958 9.587 0.6249 -0.3865 -0.1001 33395TIP3 H271085 6.127 1.924 9.657 0.3894 0.6300 -0.0172 33396TIP3 OH271086 10.965 4.648 5.168 -0.0416 0.1673 0.0497 33396TIP3 H171087 10.885 4.622 5.122 -0.4898 1.7347 -0.1036 33396TIP3 H271088 11.029 4.664 5.099 0.8644 -2.3458 0.2122 33397TIP3 OH271089 2.224 3.097 0.356 0.2899 0.2208 0.5526 33397TIP3 H171090 2.141 3.065 0.392 0.3193 -1.3860 -0.6955 33397TIP3 H271091 2.291 3.042 0.396 0.3646 -1.2280 -1.4499 33398TIP3 OH271092 11.954 10.749 0.553 -0.1140 0.0052 -0.4261 33398TIP3 H171093 11.892 10.817 0.577 1.2552 0.7264 1.2271 33398TIP3 H271094 12.039 10.781 0.584 0.8734 -1.6118 -1.3013 33399TIP3 OH271095 8.471 9.106 4.407 0.2757 0.3674 -0.0002 33399TIP3 H171096 8.464 9.158 4.487 1.0418 0.3602 0.0830 33399TIP3 H271097 8.467 9.170 4.336 -1.2390 0.2953 -0.0003 33400TIP3 OH271098 2.809 2.252 9.961 0.3092 -0.1022 0.4659 33400TIP3 H171099 2.822 2.168 9.918 1.2571 -0.5047 1.4697 33400TIP3 H271100 2.834 2.317 9.896 1.5756 -0.6854 0.3322 33401TIP3 OH271101 6.146 2.565 4.946 0.1681 0.2380 0.3084 33401TIP3 H171102 6.193 2.647 4.958 2.5240 -1.0787 0.7595 33401TIP3 H271103 6.136 2.557 4.851 0.9505 0.5354 0.1911 33402TIP3 OH271104 11.126 3.554 4.310 0.2197 -0.4362 -0.2789 33402TIP3 H171105 11.060 3.485 4.307 0.0904 -0.2932 -0.9124 33402TIP3 H271106 11.096 3.618 4.244 -0.5787 1.0464 1.4295 33403TIP3 OH271107 10.193 2.576 10.798 0.2896 0.3144 0.1672 33403TIP3 H171108 10.204 2.629 10.878 0.4322 -0.3548 0.5968 33403TIP3 H271109 10.155 2.637 10.735 1.8550 1.3594 0.1697 33404TIP3 OH271110 6.006 10.078 10.133 0.3788 0.1869 -0.1157 33404TIP3 H171111 6.054 10.156 10.160 1.6940 -0.9713 1.0514 33404TIP3 H271112 6.008 10.021 10.210 -1.6209 -0.5292 -0.5232 33405TIP3 OH271113 1.206 11.218 4.172 0.6262 0.0823 0.1520 33405TIP3 H171114 1.282 11.276 4.168 1.1373 -0.4665 1.4666 33405TIP3 H271115 1.142 11.265 4.226 0.9396 -0.4471 0.9970 33406TIP3 OH271116 0.431 11.550 1.609 0.0089 0.0382 0.3463 33406TIP3 H171117 0.467 11.623 1.659 0.2512 0.1804 -0.0285 33406TIP3 H271118 0.469 11.472 1.651 -0.8919 0.0762 1.2603 33407TIP3 OH271119 1.514 2.389 4.936 0.0222 0.2432 -0.0217 33407TIP3 H171120 1.467 2.347 4.863 1.2202 -0.5922 -0.3503 33407TIP3 H271121 1.473 2.475 4.944 -1.7114 -0.5252 -0.1215 33408TIP3 OH271122 1.495 0.959 10.748 0.6223 0.0161 -0.9319 33408TIP3 H171123 1.488 1.052 10.726 -3.9212 -0.4177 -2.3578 33408TIP3 H271124 1.509 0.916 10.663 -1.8721 -0.7737 -1.0068 33409TIP3 OH271125 8.170 8.673 11.843 0.0174 0.0084 0.5882 33409TIP3 H171126 8.149 8.736 11.774 0.5226 -1.0100 -0.5383 33409TIP3 H271127 8.229 8.610 11.801 -1.3823 -1.8846 1.2941 33410TIP3 OH271128 1.313 4.733 9.928 0.0258 0.1609 0.3005 33410TIP3 H171129 1.366 4.671 9.978 -0.1577 0.7842 1.3118 33410TIP3 H271130 1.370 4.809 9.914 0.3376 -0.3324 -1.1663 33411TIP3 OH271131 7.927 5.323 13.752 0.0950 -0.1083 -0.1921 33411TIP3 H171132 7.942 5.255 13.817 0.7292 -1.2058 -1.4553 33411TIP3 H271133 7.846 5.298 13.708 -0.4511 0.7458 0.3111 33412TIP3 OH271134 7.627 1.397 14.907 -0.3742 -0.3607 0.3687 33412TIP3 H171135 7.594 1.378 14.819 -0.9736 -3.2389 1.0959 33412TIP3 H271136 7.561 1.454 14.946 -0.9882 -0.4719 -0.4631 33413TIP3 OH271137 1.429 11.192 12.281 -0.1741 0.4203 0.1366 33413TIP3 H171138 1.435 11.161 12.371 -0.0188 1.5085 0.5165 33413TIP3 H271139 1.338 11.175 12.256 -0.0397 -0.5192 0.2473 33414TIP3 OH271140 9.528 5.178 0.985 0.8258 0.7668 0.0886 33414TIP3 H171141 9.554 5.145 0.898 -2.2468 2.2396 -1.5360 33414TIP3 H271142 9.457 5.121 1.012 -0.9355 2.6820 -0.2985 33415TIP3 OH271143 12.040 10.823 3.402 0.2655 0.3327 -0.0596 33415TIP3 H171144 12.051 10.899 3.345 0.3312 0.5025 0.1777 33415TIP3 H271145 12.001 10.756 3.345 0.2028 0.5432 -0.2680 33416TIP3 OH271146 4.372 5.341 0.958 -0.0734 0.1642 -0.1972 33416TIP3 H171147 4.357 5.249 0.934 1.6087 -0.1141 -0.2693 33416TIP3 H271148 4.456 5.363 0.918 0.9258 0.8806 2.1486 33417TIP3 OH271149 11.080 7.191 3.156 -0.2574 -0.2402 -0.0040 33417TIP3 H171150 11.001 7.185 3.210 0.4941 1.1627 1.3191 33417TIP3 H271151 11.098 7.284 3.150 0.8059 -0.4959 -1.0456 33418TIP3 OH271152 11.763 2.051 13.632 -0.5804 0.7986 0.5065 33418TIP3 H171153 11.695 1.987 13.656 -3.3106 3.0324 -0.6865 33418TIP3 H271154 11.793 2.023 13.546 -0.2895 0.0564 0.8370 33419TIP3 OH271155 10.256 1.096 1.407 -0.1690 -0.2304 0.2730 33419TIP3 H171156 10.253 1.180 1.361 1.9465 1.3462 2.7717 33419TIP3 H271157 10.173 1.092 1.454 -1.2408 -0.6557 -1.5690 33420TIP3 OH271158 0.332 1.188 2.730 0.0853 -1.1629 -0.1838 33420TIP3 H171159 0.390 1.127 2.776 -0.5876 -2.0725 -0.5364 33420TIP3 H271160 0.244 1.161 2.753 -0.2455 0.6830 0.9556 33421TIP3 OH271161 6.010 0.557 4.677 1.0384 0.6167 -0.4199 33421TIP3 H171162 6.005 0.536 4.584 -0.8985 -1.2103 0.0252 33421TIP3 H271163 6.086 0.615 4.685 3.4797 -2.0282 -2.5990 33422TIP3 OH271164 4.419 3.603 15.227 -0.6729 0.1948 -0.3319 33422TIP3 H171165 4.505 3.644 15.226 -0.0874 -0.9786 -0.1062 33422TIP3 H271166 4.407 3.575 15.318 0.0278 -2.2339 -0.9004 33423TIP3 OH271167 0.539 4.681 4.355 0.0526 0.1858 0.6610 33423TIP3 H171168 0.556 4.692 4.261 -0.6125 -2.2287 0.1699 33423TIP3 H271169 0.599 4.741 4.398 0.7954 0.9222 -1.2981 33424TIP3 OH271170 7.503 11.993 11.526 -0.2976 0.0608 0.0689 33424TIP3 H171171 7.458 11.909 11.537 -0.4308 0.0738 -0.3702 33424TIP3 H271172 7.553 12.003 11.607 -1.7293 0.4484 0.9522 33425TIP3 OH271173 3.576 6.395 10.585 0.4084 0.1698 -0.1136 33425TIP3 H171174 3.525 6.455 10.640 1.9609 0.0339 1.5873 33425TIP3 H271175 3.648 6.366 10.642 1.3900 -0.9839 -1.8483 33426TIP3 OH271176 7.857 6.785 8.651 0.8851 0.0563 0.0565 33426TIP3 H171177 7.794 6.715 8.669 0.6365 0.0689 -0.7300 33426TIP3 H271178 7.844 6.847 8.723 -0.0391 0.0770 -0.1171 33427TIP3 OH271179 7.686 12.073 10.340 0.4629 -0.2789 -0.1475 33427TIP3 H171180 7.744 12.035 10.275 -0.6340 -0.7166 -0.8963 33427TIP3 H271181 7.686 12.010 10.412 -0.1915 -0.9983 -0.7565 33428TIP3 OH271182 5.385 6.312 5.002 -0.0378 -0.2152 -0.1795 33428TIP3 H171183 5.454 6.297 4.938 0.9949 2.0510 0.3080 33428TIP3 H271184 5.407 6.255 5.076 0.8290 -0.1393 -0.3773 33429TIP3 OH271185 11.963 1.638 11.690 -0.4228 0.2571 -0.2971 33429TIP3 H171186 11.909 1.582 11.745 0.1991 -0.4070 -0.3587 33429TIP3 H271187 12.044 1.650 11.739 -0.0667 0.0818 -0.8360 33430TIP3 OH271188 11.121 11.202 9.770 -0.4819 -0.0505 0.4566 33430TIP3 H171189 11.209 11.185 9.805 -0.6953 -0.9861 0.5626 33430TIP3 H271190 11.131 11.283 9.720 0.5509 -0.3796 0.0961 33431TIP3 OH271191 2.384 4.498 14.377 -0.1360 -0.0823 -0.3225 33431TIP3 H171192 2.355 4.408 14.359 0.9266 -0.5425 0.1258 33431TIP3 H271193 2.307 4.552 14.361 -0.6825 -1.0255 -1.0278 33432TIP3 OH271194 6.878 8.821 3.346 0.4006 -0.0128 -0.0403 33432TIP3 H171195 6.835 8.898 3.308 0.2137 0.8313 1.7533 33432TIP3 H271196 6.945 8.858 3.403 -1.3833 -0.9820 2.9118 33433TIP3 OH271197 5.272 5.131 2.059 -0.1630 0.2492 0.0886 33433TIP3 H171198 5.207 5.101 2.124 -1.1920 0.7047 -0.7086 33433TIP3 H271199 5.257 5.074 1.983 -1.3040 1.9033 -0.9932 33434TIP3 OH271200 8.227 12.099 13.397 -0.1430 0.2578 -0.1818 33434TIP3 H171201 8.188 12.024 13.441 -0.7788 0.1647 -0.8853 33434TIP3 H271202 8.153 0.031 13.373 0.1247 0.0330 -1.6218 33435TIP3 OH271203 8.783 10.232 1.551 0.1723 -0.4201 -0.3006 33435TIP3 H171204 8.804 10.199 1.464 -0.3427 -2.2529 0.2349 33435TIP3 H271205 8.709 10.292 1.537 0.5348 -0.1661 -1.1890 33436TIP3 OH271206 1.835 0.670 12.672 -0.3131 0.2710 -0.0840 33436TIP3 H171207 1.812 0.631 12.757 -0.6165 -1.2148 -0.8250 33436TIP3 H271208 1.807 0.606 12.607 0.1143 1.2895 -1.3181 33437TIP3 OH271209 0.074 5.031 10.476 0.1509 0.0105 -0.1167 33437TIP3 H171210 0.056 5.025 10.382 3.0699 -0.6366 -0.7119 33437TIP3 H271211 0.097 5.122 10.490 -0.5945 0.1789 0.0643 33438TIP3 OH271212 5.475 1.809 11.361 0.4218 0.1770 0.1859 33438TIP3 H171213 5.428 1.846 11.287 0.1535 1.5766 1.0024 33438TIP3 H271214 5.558 1.780 11.325 -0.6396 -1.4159 -1.0921 33439TIP3 OH271215 2.944 7.179 11.540 0.2877 -0.2705 -0.4887 33439TIP3 H171216 3.012 7.238 11.571 -0.1817 0.1836 -0.3154 33439TIP3 H271217 2.971 7.155 11.451 0.5519 0.0903 -0.5047 33440TIP3 OH271218 10.134 3.720 15.334 0.5043 -0.9114 0.5191 33440TIP3 H171219 10.087 3.640 15.313 0.5921 -0.9456 0.4512 33440TIP3 H271220 10.197 3.695 15.401 -0.6971 -0.5133 1.8416 33441TIP3 OH271221 6.204 0.692 10.820 0.0051 0.2504 0.2527 33441TIP3 H171222 6.175 0.602 10.829 -0.8712 0.5287 0.3269 33441TIP3 H271223 6.288 0.695 10.865 0.7148 -0.8408 -0.9701 33442TIP3 OH271224 0.355 6.822 2.779 0.1391 0.1111 -0.2116 33442TIP3 H171225 0.368 6.770 2.858 3.2329 -0.6018 -1.0600 33442TIP3 H271226 0.412 6.898 2.791 -1.4757 1.4483 -0.6221 33443TIP3 OH271227 1.844 9.236 14.932 0.5937 0.4259 -0.0925 33443TIP3 H171228 1.838 9.326 14.901 1.4177 0.1518 -1.0953 33443TIP3 H271229 1.838 9.183 14.852 -0.3172 -0.4339 0.5225 33444TIP3 OH271230 7.858 3.337 4.490 -0.1463 0.4638 0.6651 33444TIP3 H171231 7.876 3.262 4.434 -1.5368 0.9843 -0.5610 33444TIP3 H271232 7.896 3.412 4.444 -1.2106 0.8847 0.4330 33445TIP3 OH271233 3.318 11.035 4.742 -0.1160 -0.3826 -0.4232 33445TIP3 H171234 3.412 11.016 4.735 0.0427 0.0727 0.3314 33445TIP3 H271235 3.285 10.968 4.802 -0.2335 -0.4312 -0.5439 33446TIP3 OH271236 0.899 10.672 13.977 0.7006 0.8223 -0.2536 33446TIP3 H171237 0.820 10.631 14.011 0.7302 0.4486 -0.6297 33446TIP3 H271238 0.868 10.748 13.928 0.6494 1.2995 0.4955 33447TIP3 OH271239 9.903 9.739 2.249 0.5550 -0.2761 -0.0079 33447TIP3 H171240 9.829 9.759 2.307 -0.6048 -0.6331 -1.3222 33447TIP3 H271241 9.970 9.804 2.272 0.0809 -0.3088 1.6045 33448TIP3 OH271242 8.093 8.051 10.921 -0.0843 -0.4399 -0.0371 33448TIP3 H171243 8.048 8.118 10.870 -0.0987 -0.1438 0.3566 33448TIP3 H271244 8.181 8.087 10.934 -0.3287 -0.1324 0.8465 33449TIP3 OH271245 3.545 11.437 12.069 -0.0456 0.0732 0.0692 33449TIP3 H171246 3.549 11.342 12.063 -1.4772 -0.0654 0.7081 33449TIP3 H271247 3.534 11.467 11.979 1.0903 -0.3151 -0.2011 33450TIP3 OH271248 6.620 9.115 1.337 0.3037 0.0581 -0.6556 33450TIP3 H171249 6.684 9.059 1.381 1.1803 1.5437 0.0372 33450TIP3 H271250 6.556 9.054 1.300 1.7819 -1.4378 -0.8539 33451TIP3 OH271251 6.327 0.291 10.835 0.8448 0.2439 -0.6737 33451TIP3 H171252 6.286 0.328 10.913 2.5584 1.9322 -0.4932 33451TIP3 H271253 6.291 0.341 10.763 -1.2608 -1.7695 -1.1476 33452TIP3 OH271254 8.764 6.773 12.236 0.1390 -0.2268 0.5007 33452TIP3 H171255 8.679 6.750 12.199 0.2710 0.6114 -0.3525 33452TIP3 H271256 8.818 6.695 12.221 -0.4818 -0.7920 1.1163 33453TIP3 OH271257 10.585 2.949 12.560 -0.3470 -0.4420 0.6958 33453TIP3 H171258 10.648 2.901 12.507 -1.0486 -0.9936 0.3443 33453TIP3 H271259 10.545 3.011 12.500 0.3747 0.4182 1.0894 33454TIP3 OH271260 11.641 10.023 14.903 0.7041 0.0834 -0.3121 33454TIP3 H171261 11.656 10.052 14.813 0.3884 -1.4857 -0.9002 33454TIP3 H271262 11.588 10.092 14.942 -1.8699 -0.5883 -2.3106 33455TIP3 OH271263 3.817 4.653 1.182 0.2425 0.3694 -0.1311 33455TIP3 H171264 3.755 4.725 1.172 1.4667 1.2949 -1.4500 33455TIP3 H271265 3.864 4.673 1.263 -1.4902 -0.6388 1.1857 33456TIP3 OH271266 4.619 11.055 12.998 -0.6103 0.4419 0.0933 33456TIP3 H171267 4.534 11.050 13.041 -1.0426 -1.5735 -0.8638 33456TIP3 H271268 4.660 10.971 13.017 0.3014 0.5728 -1.1696 33457TIP3 OH271269 10.506 6.102 5.899 0.0749 0.2213 0.0659 33457TIP3 H171270 10.552 6.043 5.958 -0.7866 -0.1652 0.3706 33457TIP3 H271271 10.566 6.176 5.886 0.9761 -0.5024 0.0356 33458TIP3 OH271272 0.733 3.600 10.856 -0.3505 -0.2089 0.5750 33458TIP3 H171273 0.706 3.676 10.908 2.6250 0.3050 1.5301 33458TIP3 H271274 0.828 3.595 10.868 0.5164 -0.4513 -4.3235 33459TIP3 OH271275 10.227 3.100 5.339 0.4580 -0.5452 -0.0136 33459TIP3 H171276 10.271 3.036 5.283 1.0960 -0.5952 0.5383 33459TIP3 H271277 10.149 3.126 5.289 0.3164 -1.5737 -0.3503 33460TIP3 OH271278 7.818 2.861 3.283 -0.2152 -0.2717 0.1107 33460TIP3 H171279 7.806 2.893 3.193 0.8972 1.7987 0.6356 33460TIP3 H271280 7.912 2.842 3.289 -0.5285 -1.8281 0.4318 33461TIP3 OH271281 9.187 6.236 10.526 -0.3828 -0.0870 -0.3669 33461TIP3 H171282 9.172 6.325 10.559 -0.9595 -0.3422 0.0871 33461TIP3 H271283 9.138 6.232 10.444 -2.6676 -0.7894 0.9126 33462TIP3 OH271284 6.683 9.032 13.826 -0.0670 0.0212 0.0090 33462TIP3 H171285 6.740 9.066 13.894 2.1632 -3.1895 -0.0307 33462TIP3 H271286 6.741 9.010 13.754 -1.9278 0.2928 -1.6601 33463TIP3 OH271287 7.746 8.516 13.345 0.1245 0.1534 0.5555 33463TIP3 H171288 7.691 8.591 13.367 -1.4881 -0.1575 -2.0326 33463TIP3 H271289 7.813 8.551 13.286 -0.3206 -0.3260 -0.2490 33464TIP3 OH271290 9.165 8.470 13.259 0.3977 -1.0308 -0.2914 33464TIP3 H171291 9.234 8.416 13.298 -0.7043 -1.1758 1.5302 33464TIP3 H271292 9.211 8.550 13.231 1.5710 -1.7883 -0.6243 33465TIP3 OH271293 8.368 9.926 15.455 0.2616 0.0294 -0.1687 33465TIP3 H171294 8.327 9.909 0.079 0.5461 0.1868 0.0005 33465TIP3 H271295 8.347 10.017 15.436 -0.1687 -0.1267 -0.4745 33466TIP3 OH271296 7.781 1.871 0.316 0.6871 0.5219 -0.0583 33466TIP3 H171297 7.828 1.791 0.340 1.6101 0.4594 -1.8623 33466TIP3 H271298 7.701 1.840 0.273 0.8185 0.5513 -0.3321 33467TIP3 OH271299 5.599 1.506 14.723 0.5118 -0.0281 -0.2961 33467TIP3 H171300 5.672 1.506 14.785 0.0448 -1.1496 0.2921 33467TIP3 H271301 5.620 1.575 14.660 1.3186 0.6958 0.7389 33468TIP3 OH271302 5.483 3.695 4.839 0.0556 -0.6866 -0.2589 33468TIP3 H171303 5.414 3.710 4.775 -0.0553 -0.0687 0.0010 33468TIP3 H271304 5.481 3.601 4.855 -1.4659 -0.5473 0.5509 33469TIP3 OH271305 7.736 4.734 1.136 0.6011 -0.0413 -0.3268 33469TIP3 H171306 7.685 4.815 1.128 0.2294 -0.4130 -2.3668 33469TIP3 H271307 7.672 4.664 1.124 1.3452 -0.5375 -1.6409 33470TIP3 OH271308 4.065 10.160 3.420 0.0917 -1.0175 0.7467 33470TIP3 H171309 4.045 10.166 3.513 -0.4563 0.6354 0.5608 33470TIP3 H271310 4.156 10.189 3.414 -0.9604 2.6905 0.4423 33471TIP3 OH271311 0.713 12.027 14.604 0.0009 -0.2040 0.2278 33471TIP3 H171312 0.741 12.050 14.692 -0.1899 -0.8946 0.4760 33471TIP3 H271313 0.792 12.034 14.551 0.0640 0.4433 0.4058 33472TIP3 OH271314 3.438 4.665 15.215 -0.0965 -0.1683 -0.3549 33472TIP3 H171315 3.505 4.602 15.241 2.2529 2.0986 -0.6144 33472TIP3 H271316 3.366 4.649 15.276 1.3121 -1.5927 1.0363 33473TIP3 OH271317 2.303 10.724 13.646 -0.3648 0.2561 0.0112 33473TIP3 H171318 2.232 10.678 13.601 -0.7363 -0.0415 0.8738 33473TIP3 H271319 2.362 10.751 13.576 -0.8760 -0.2726 -0.6445 33474TIP3 OH271320 1.693 12.040 3.516 -0.7024 0.4720 -0.0483 33474TIP3 H171321 1.621 11.996 3.562 -0.3150 -1.8870 -1.4842 33474TIP3 H271322 1.682 12.013 3.425 1.0301 1.4327 -0.5746 33475TIP3 OH271323 0.592 4.331 1.423 0.5179 -0.0753 -0.2436 33475TIP3 H171324 0.676 4.296 1.394 0.8395 -0.1359 0.7305 33475TIP3 H271325 0.552 4.259 1.471 0.8974 0.6690 1.2205 33476TIP3 OH271326 5.038 11.144 10.470 0.5639 0.0137 -0.2360 33476TIP3 H171327 5.078 11.198 10.402 1.2114 1.0905 0.9531 33476TIP3 H271328 5.044 11.054 10.437 2.7516 0.2801 -0.6956 33477TIP3 OH271329 7.095 3.113 2.842 0.4787 0.0506 -0.9040 33477TIP3 H171330 7.028 3.117 2.911 0.4178 1.5524 -1.0189 33477TIP3 H271331 7.101 3.020 2.820 -2.0498 -0.0812 -1.3526 33478TIP3 OH271332 10.104 1.593 3.174 -0.3607 0.1251 -0.0464 33478TIP3 H171333 10.055 1.512 3.158 -0.8642 0.5520 -0.7346 33478TIP3 H271334 10.160 1.602 3.097 1.4030 -0.7520 1.0698 33479TIP3 OH271335 0.458 8.403 12.633 0.6278 -0.2796 -0.1068 33479TIP3 H171336 0.424 8.465 12.569 1.0643 0.2681 0.1859 33479TIP3 H271337 0.403 8.416 12.710 -0.6314 -1.7249 -0.7106 33480TIP3 OH271338 0.861 2.575 14.251 -0.7090 0.3887 -0.3213 33480TIP3 H171339 0.888 2.507 14.189 1.9053 -0.7548 1.8753 33480TIP3 H271340 0.916 2.651 14.230 -0.9751 0.5574 -0.4154 33481TIP3 OH271341 8.484 11.597 3.651 0.3612 -0.0521 0.1232 33481TIP3 H171342 8.513 11.566 3.565 -1.1313 -1.5198 0.0848 33481TIP3 H271343 8.468 11.516 3.701 -1.3251 0.7115 0.8837 33482TIP3 OH271344 3.229 9.744 10.193 -0.0390 0.1502 -0.1256 33482TIP3 H171345 3.182 9.828 10.189 0.9500 0.9103 2.2494 33482TIP3 H271346 3.314 9.763 10.153 -0.6962 -0.4844 -1.9298 33483TIP3 OH271347 0.940 1.216 3.042 0.2493 -0.4217 0.5201 33483TIP3 H171348 0.902 1.257 3.120 0.3722 0.2568 0.2343 33483TIP3 H271349 1.034 1.216 3.059 0.2665 -0.3844 0.4227 33484TIP3 OH271350 3.769 9.548 12.739 -0.3781 -0.0237 -0.4956 33484TIP3 H171351 3.863 9.530 12.746 -0.5257 -0.2364 1.1770 33484TIP3 H271352 3.761 9.598 12.657 1.5133 1.9880 0.4414 33485TIP3 OH271353 7.424 1.545 9.611 -0.3050 -0.8313 0.2914 33485TIP3 H171354 7.487 1.477 9.586 -0.3822 -1.2094 1.1036 33485TIP3 H271355 7.361 1.546 9.539 1.0709 0.1541 -0.9567 33486TIP3 OH271356 4.111 1.166 4.791 -0.1084 0.9034 -0.3006 33486TIP3 H171357 4.144 1.183 4.703 -2.2654 -0.2265 -1.4376 33486TIP3 H271358 4.181 1.193 4.850 1.5879 1.2717 -2.3784 33487TIP3 OH271359 8.987 8.151 11.151 -0.7940 -0.1858 -0.5706 33487TIP3 H171360 9.061 8.095 11.174 -0.9366 0.1128 0.6607 33487TIP3 H271361 8.928 8.093 11.102 -0.0434 -0.5836 -1.0265 33488TIP3 OH271362 0.742 0.625 10.133 -0.0474 0.2386 0.0793 33488TIP3 H171363 0.682 0.559 10.167 -1.9947 1.3234 -1.0852 33488TIP3 H271364 0.761 0.680 10.209 0.6032 -0.9150 0.7720 33489TIP3 OH271365 11.370 3.705 12.744 0.2942 0.3771 0.4175 33489TIP3 H171366 11.463 3.728 12.745 0.8568 -1.5773 -0.7486 33489TIP3 H271367 11.358 3.655 12.825 0.7364 -0.8677 -0.2501 33490TIP3 OH271368 9.422 5.051 1.265 -0.7891 0.1540 0.1438 33490TIP3 H171369 9.476 5.131 1.268 -0.7514 0.1138 0.4899 33490TIP3 H271370 9.485 4.981 1.246 -0.3914 -0.1883 2.4876 33491TIP3 OH271371 8.866 7.204 13.885 0.3273 -0.0273 -0.0616 33491TIP3 H171372 8.913 7.239 13.810 -1.5066 -0.0128 -1.2777 33491TIP3 H271373 8.774 7.205 13.858 -0.7122 2.2104 3.0228 33492TIP3 OH271374 0.997 10.099 1.716 -0.1074 0.3101 -0.5522 33492TIP3 H171375 1.056 10.031 1.750 -0.7678 -0.7426 -1.4767 33492TIP3 H271376 1.047 10.181 1.727 -0.1859 0.0617 2.7404 33493TIP3 OH271377 10.830 2.527 14.039 0.3184 0.2173 0.2381 33493TIP3 H171378 10.797 2.549 14.127 1.6026 0.0447 0.7839 33493TIP3 H271379 10.866 2.609 14.006 -0.3585 0.3355 -0.2422 33494TIP3 OH271380 2.422 11.936 2.137 -0.4572 -0.1966 0.0883 33494TIP3 H171381 2.466 12.000 2.193 -0.9247 -1.3057 1.7923 33494TIP3 H271382 2.493 11.887 2.095 -0.0739 -0.3101 0.8578 33495TIP3 OH271383 1.835 7.619 15.168 0.2483 -0.0484 -0.6702 33495TIP3 H171384 1.863 7.697 15.122 1.6355 -0.5909 -0.7829 33495TIP3 H271385 1.915 7.567 15.180 -0.8052 -2.0058 -1.6515 33496TIP3 OH271386 3.067 11.414 9.776 -0.1067 -0.0473 0.1811 33496TIP3 H171387 2.988 11.431 9.827 0.3955 1.0888 0.6127 33496TIP3 H271388 3.066 11.320 9.761 -2.0936 0.0632 -0.7556 33497TIP3 OH271389 1.263 0.831 10.746 0.0353 -0.0847 0.4157 33497TIP3 H171390 1.235 0.848 10.656 3.1148 -1.4812 -0.9607 33497TIP3 H271391 1.332 0.894 10.763 1.2433 -1.4477 0.8002 33498TIP3 OH271392 6.281 1.025 4.563 0.2392 -0.1183 0.5016 33498TIP3 H171393 6.281 1.112 4.522 -1.0188 -0.2399 0.2114 33498TIP3 H271394 6.189 1.002 4.571 0.4226 -0.1315 3.3915 33499TIP3 OH271395 1.195 7.619 4.721 -0.0888 0.4521 0.1543 33499TIP3 H171396 1.245 7.572 4.787 1.0022 1.1567 -0.1494 33499TIP3 H271397 1.257 7.638 4.651 -1.6068 -1.8050 -1.9622 33500TIP3 OH271398 8.919 2.823 0.390 -0.8718 0.3463 -0.2952 33500TIP3 H171399 8.968 2.890 0.437 -1.2315 0.5821 -0.2509 33500TIP3 H271400 8.844 2.869 0.354 0.5977 0.6931 -3.1720 33501TIP3 OH271401 10.717 11.960 11.462 -0.0324 -0.1055 0.7115 33501TIP3 H171402 10.669 12.041 11.475 1.3853 0.7718 0.6035 33501TIP3 H271403 10.720 11.949 11.367 -1.2533 -0.9459 0.7432 33502TIP3 OH271404 7.946 9.540 4.397 -0.2351 -0.2674 0.4861 33502TIP3 H171405 7.893 9.528 4.476 2.2166 -1.2044 2.0973 33502TIP3 H271406 8.018 9.596 4.425 0.4167 -0.1845 -1.2472 33503TIP3 OH271407 6.930 4.438 15.365 -0.0903 -0.3657 0.0604 33503TIP3 H171408 6.964 4.451 15.453 1.3921 2.4784 -0.8076 33503TIP3 H271409 7.006 4.454 15.308 -1.3257 -0.7573 -1.7619 33504TIP3 OH271410 4.955 2.404 5.417 0.0349 -0.6269 -0.2950 33504TIP3 H171411 4.892 2.393 5.488 -0.3689 -2.1206 -0.8519 33504TIP3 H271412 5.040 2.392 5.459 -0.0602 0.5854 0.3033 33505TIP3 OH271413 3.092 0.947 3.442 0.1284 -0.1724 -0.0040 33505TIP3 H171414 3.172 0.950 3.390 0.0930 -1.3800 -0.1657 33505TIP3 H271415 3.022 0.955 3.378 0.0781 -1.8943 -0.2308 33506TIP3 OH271416 1.710 11.379 10.397 0.2911 -0.2183 0.6452 33506TIP3 H171417 1.618 11.405 10.389 -0.2052 -2.2028 -0.8594 33506TIP3 H271418 1.756 11.435 10.334 -0.1579 -0.4097 0.1415 33507TIP3 OH271419 3.126 10.271 13.275 -0.4963 0.5449 -0.5088 33507TIP3 H171420 3.161 10.245 13.359 -1.2472 -0.9519 -0.6348 33507TIP3 H271421 3.056 10.333 13.296 0.7447 1.8892 -0.1724 33508TIP3 OH271422 11.234 7.438 4.083 0.0898 -0.1735 0.2619 33508TIP3 H171423 11.299 7.446 4.153 -0.3153 0.3920 0.5748 33508TIP3 H271424 11.281 7.391 4.013 0.4816 -0.7945 0.9234 33509TIP3 OH271425 8.415 9.886 10.370 -0.6614 -0.1606 0.5435 33509TIP3 H171426 8.459 9.958 10.325 -2.2795 0.1556 -0.6291 33509TIP3 H271427 8.323 9.895 10.346 -1.0335 -2.1686 1.0047 33510TIP3 OH271428 2.012 7.552 13.981 -0.1054 -0.3894 -0.4371 33510TIP3 H171429 2.107 7.544 13.980 0.3550 3.4141 -1.6488 33510TIP3 H271430 1.983 7.518 13.896 0.2679 -0.5504 -0.4994 33511TIP3 OH271431 3.247 10.098 15.241 1.2415 -0.0346 0.2775 33511TIP3 H171432 3.276 10.116 15.330 2.3923 -0.8881 0.0890 33511TIP3 H271433 3.194 10.174 15.217 2.4066 1.0432 1.0319 33512TIP3 OH271434 9.302 0.429 11.134 -0.0713 0.3637 -0.1774 33512TIP3 H171435 9.358 0.412 11.058 -1.0527 0.4280 -0.9240 33512TIP3 H271436 9.351 0.494 11.185 0.7224 0.1187 -0.6021 33513TIP3 OH271437 7.255 5.021 13.360 0.8461 0.0639 0.3520 33513TIP3 H171438 7.287 5.093 13.306 1.4297 -1.4221 -1.4153 33513TIP3 H271439 7.263 5.052 13.450 0.5764 2.3684 -0.3610 33514TIP3 OH271440 8.358 8.518 11.690 -0.4611 0.0394 0.2276 33514TIP3 H171441 8.414 8.451 11.650 2.0614 1.7767 0.5864 33514TIP3 H271442 8.338 8.578 11.618 -1.9813 -0.5732 0.0991 33515TIP3 OH271443 3.617 0.311 0.835 -0.2902 -0.3030 -0.1775 33515TIP3 H171444 3.531 0.353 0.826 -0.6984 -1.0110 0.3267 33515TIP3 H271445 3.675 0.364 0.781 -1.2582 -0.4434 -1.3993 33516TIP3 OH271446 1.131 3.066 12.838 -0.5439 -0.4148 -0.1748 33516TIP3 H171447 1.173 3.141 12.881 -0.7629 -1.0559 1.1780 33516TIP3 H271448 1.040 3.093 12.826 -0.2909 0.0934 -1.0408 33517TIP3 OH271449 10.052 11.741 10.620 0.4175 0.9375 -0.0922 33517TIP3 H171450 10.034 11.677 10.689 2.1523 0.3681 -0.1317 33517TIP3 H271451 9.976 11.800 10.622 -1.2915 -1.1408 -0.0979 33518TIP3 OH271452 9.883 2.576 5.070 -0.1782 -0.3483 -0.4399 33518TIP3 H171453 9.818 2.554 5.137 -0.4789 -2.0683 -1.2292 33518TIP3 H271454 9.838 2.638 5.012 -0.4947 -0.1478 0.0182 33519TIP3 OH271455 0.402 1.114 12.450 -0.4410 -0.4282 0.3203 33519TIP3 H171456 0.340 1.177 12.412 -0.1079 -0.2181 0.1148 33519TIP3 H271457 0.457 1.087 12.376 0.2084 -0.0228 0.6400 33520TIP3 OH271458 9.822 1.756 5.434 -0.1025 0.3196 -0.4595 33520TIP3 H171459 9.858 1.834 5.392 2.0862 0.2753 1.1530 33520TIP3 H271460 9.832 1.687 5.368 1.0254 0.7386 -0.7622 33521TIP3 OH271461 6.353 11.241 10.696 0.5214 0.3755 -0.1950 33521TIP3 H171462 6.413 11.208 10.763 -0.3203 1.2467 1.0263 33521TIP3 H271463 6.364 11.336 10.698 0.2967 0.4325 -1.1250 33522TIP3 OH271464 2.319 10.655 13.363 0.7178 -0.2255 0.1677 33522TIP3 H171465 2.409 10.633 13.387 0.9022 0.9013 0.5778 33522TIP3 H271466 2.284 10.575 13.323 2.1178 -0.4776 -0.6180 33523TIP3 OH271467 10.073 5.991 4.786 -0.5839 0.7262 -0.2596 33523TIP3 H171468 10.008 6.014 4.721 -0.5629 -0.1441 -0.5984 33523TIP3 H271469 10.149 5.961 4.736 -0.3664 0.5779 0.1448 33524TIP3 OH271470 1.101 9.048 11.426 0.4102 -0.0660 -0.0699 33524TIP3 H171471 1.028 9.000 11.388 -1.5717 1.2195 1.8703 33524TIP3 H271472 1.112 9.012 11.513 1.4102 0.4610 0.0412 33525TIP3 OH271473 4.600 6.006 12.387 0.1148 -0.0643 0.1491 33525TIP3 H171474 4.587 6.095 12.353 -1.3196 -0.3784 -0.2230 33525TIP3 H271475 4.602 6.017 12.482 0.8580 0.4630 0.0795 33526TIP3 OH271476 11.602 2.913 11.541 0.2648 0.3768 0.3185 33526TIP3 H171477 11.639 2.891 11.626 1.8079 -0.9986 -0.6596 33526TIP3 H271478 11.657 2.983 11.508 0.6395 -0.1548 -0.1991 33527TIP3 OH271479 0.735 3.913 5.165 0.5325 0.0076 -0.2268 33527TIP3 H171480 0.715 3.819 5.165 0.5169 -0.0017 -1.3798 33527TIP3 H271481 0.654 3.955 5.135 1.2157 0.1920 -1.9679 33528TIP3 OH271482 11.845 6.665 2.224 -0.5811 -0.1762 0.2807 33528TIP3 H171483 11.907 6.704 2.286 -2.2659 1.7923 0.8472 33528TIP3 H271484 11.895 6.596 2.180 1.5752 0.4072 1.6564 33529TIP3 OH271485 1.930 0.358 5.655 -0.1021 0.2605 0.2356 33529TIP3 H171486 1.849 0.326 5.615 1.1794 -0.1085 -2.2176 33529TIP3 H271487 1.992 0.286 5.646 1.9422 2.1271 -2.6414 33530TIP3 OH271488 8.126 8.982 12.195 -0.0685 -0.1775 -0.4738 33530TIP3 H171489 8.153 8.901 12.239 -0.9748 0.0491 0.5295 33530TIP3 H271490 8.206 9.013 12.152 -0.0899 -2.5646 -2.4896 33531TIP3 OH271491 6.373 5.197 11.242 -0.2687 -0.7042 1.0603 33531TIP3 H171492 6.306 5.246 11.289 1.5020 0.0156 3.0218 33531TIP3 H271493 6.329 5.118 11.211 -2.4866 0.7158 0.3763 33532TIP3 OH271494 9.242 11.950 15.256 -0.0593 0.0604 -0.1163 33532TIP3 H171495 9.309 11.952 15.189 2.6515 -0.8285 2.3396 33532TIP3 H271496 9.283 11.992 15.332 -1.5409 -2.1942 2.0744 33533TIP3 OH271497 3.391 8.181 14.809 -0.1266 0.1693 -0.0724 33533TIP3 H171498 3.448 8.204 14.883 -0.2002 -0.2036 0.0997 33533TIP3 H271499 3.343 8.261 14.791 -0.3486 0.1714 0.4982 33534TIP3 OH271500 3.937 9.801 11.315 0.1237 0.0562 -0.2869 33534TIP3 H171501 3.891 9.736 11.261 -0.2423 1.2449 -1.4581 33534TIP3 H271502 3.994 9.847 11.254 0.8142 0.4505 0.6380 33535TIP3 OH271503 11.021 10.169 5.378 -0.3517 0.1227 -0.1006 33535TIP3 H171504 11.012 10.239 5.314 1.2357 -0.9861 -1.6033 33535TIP3 H271505 10.952 10.107 5.356 -0.6961 0.4052 0.1711 33536TIP3 OH271506 10.411 3.428 14.656 0.4080 -0.3178 -0.7721 33536TIP3 H171507 10.425 3.518 14.625 1.0178 -0.1362 -0.0095 33536TIP3 H271508 10.387 3.438 14.748 1.8976 -0.9913 -0.2709 33537TIP3 OH271509 11.169 2.649 15.345 0.3767 -0.6864 -0.1119 33537TIP3 H171510 11.165 2.653 15.441 -1.0191 1.6591 -0.1896 33537TIP3 H271511 11.080 2.624 15.319 0.2477 0.4511 -0.8102 33538TIP3 OH271512 1.410 2.206 0.309 0.6143 0.1519 -0.2947 33538TIP3 H171513 1.334 2.206 0.368 -0.3148 0.0823 -1.4554 33538TIP3 H271514 1.440 2.297 0.309 0.9493 0.0629 0.6508 33539TIP3 OH271515 0.984 5.596 12.923 0.2337 0.7733 0.1991 33539TIP3 H171516 0.911 5.541 12.896 0.8601 0.2572 -0.5020 33539TIP3 H271517 0.958 5.685 12.900 0.5401 0.4100 -1.7406 33540TIP3 OH271518 2.793 3.357 12.793 0.1778 -0.1942 0.1655 33540TIP3 H171519 2.723 3.412 12.757 -0.7029 -1.3282 0.0970 33540TIP3 H271520 2.800 3.384 12.884 0.0615 0.3424 0.0181 33541TIP3 OH271521 1.643 4.262 10.678 0.2569 -0.0502 0.1754 33541TIP3 H171522 1.607 4.238 10.763 0.1473 2.7519 0.9894 33541TIP3 H271523 1.573 4.245 10.615 -0.7380 0.6798 1.0713 33542TIP3 OH271524 10.591 5.481 4.768 -0.2352 0.1212 0.4990 33542TIP3 H171525 10.499 5.456 4.773 -0.0833 -0.2662 1.6767 33542TIP3 H271526 10.612 5.479 4.675 -0.5971 -2.8407 0.3947 33543TIP3 OH271527 3.136 3.759 0.477 -0.2949 0.1309 -0.1623 33543TIP3 H171528 3.047 3.778 0.506 0.4430 2.6786 0.7342 33543TIP3 H271529 3.191 3.786 0.551 1.2816 -0.3785 -1.1023 33544TIP3 OH271530 6.914 1.274 13.773 -0.0449 0.2359 0.0532 33544TIP3 H171531 6.905 1.342 13.706 1.2287 -0.7187 -1.1237 33544TIP3 H271532 6.935 1.323 13.853 2.1445 1.2181 -1.0300 33545TIP3 OH271533 7.825 4.876 10.859 0.2895 0.0079 -0.0646 33545TIP3 H171534 7.823 4.802 10.800 -0.1773 1.2160 -1.6351 33545TIP3 H271535 7.756 4.934 10.827 0.4647 1.0108 1.2697 33546TIP3 OH271536 2.223 9.075 9.970 0.4752 -0.3788 -0.1802 33546TIP3 H171537 2.261 9.157 10.002 0.5810 -0.4995 -0.0003 33546TIP3 H271538 2.269 9.057 9.888 -0.0342 0.1132 -0.5899 33547TIP3 OH271539 3.478 10.183 11.358 -0.3861 -0.4629 0.0758 33547TIP3 H171540 3.572 10.165 11.357 0.3848 2.8240 1.6722 33547TIP3 H271541 3.444 10.131 11.430 0.3258 -1.1563 -0.0761 33548TIP3 OH271542 3.376 10.359 13.173 -0.3763 -0.4048 -0.0614 33548TIP3 H171543 3.282 10.367 13.189 -0.2631 0.4240 0.2197 33548TIP3 H271544 3.382 10.301 13.097 -1.0325 -1.9906 1.0418 33549TIP3 OH271545 1.944 4.546 13.412 -0.2899 0.5819 -0.3885 33549TIP3 H171546 1.945 4.583 13.500 0.0386 -0.4016 0.0313 33549TIP3 H271547 1.861 4.577 13.374 -0.0984 1.6046 -0.0036 33550TIP3 OH271548 7.783 11.392 14.902 0.4317 -0.4201 0.1034 33550TIP3 H171549 7.738 11.307 14.900 -0.0941 -0.1429 0.0700 33550TIP3 H271550 7.775 11.421 14.992 -1.0800 0.4820 -0.2868 33551TIP3 OH271551 5.611 11.723 13.503 -0.8885 0.5574 -0.9390 33551TIP3 H171552 5.663 11.661 13.555 -0.8579 -0.3651 -2.0408 33551TIP3 H271553 5.601 11.799 13.560 3.1660 1.5387 -1.2605 33552TIP3 OH271554 6.503 5.470 14.766 -0.0380 -0.0735 -0.6519 33552TIP3 H171555 6.426 5.517 14.732 -0.4207 -0.8615 -0.8879 33552TIP3 H271556 6.477 5.443 14.855 -0.4296 -1.2171 -1.0954 33553TIP3 OH271557 1.818 11.471 1.401 -0.1843 0.6113 0.2317 33553TIP3 H171558 1.829 11.450 1.494 1.0331 -1.2423 -0.2874 33553TIP3 H271559 1.904 11.500 1.372 0.0469 -1.0378 -0.8195 33554TIP3 OH271560 0.677 6.350 14.338 0.0209 -0.2223 0.4961 33554TIP3 H171561 0.655 6.266 14.299 0.0121 -0.2804 0.6237 33554TIP3 H271562 0.685 6.331 14.432 1.9521 -0.4701 0.3199 33555TIP3 OH271563 4.911 3.906 5.017 -0.5316 0.1329 0.5230 33555TIP3 H171564 4.898 3.874 4.928 -0.9260 0.0077 0.6184 33555TIP3 H271565 4.902 4.001 5.011 -0.1136 0.1622 0.3589 33556TIP3 OH271566 9.321 1.761 8.941 -0.3433 -0.0985 -0.0159 33556TIP3 H171567 9.404 1.757 8.893 -0.4148 0.5729 -0.2143 33556TIP3 H271568 9.315 1.852 8.971 -1.6380 0.2418 -1.1693 33557TIP3 OH271569 7.886 11.447 11.572 0.0693 -0.6058 -0.3365 33557TIP3 H171570 7.858 11.450 11.480 -4.2656 3.5296 0.7446 33557TIP3 H271571 7.821 11.392 11.615 -0.0965 0.3658 0.7062 33558TIP3 OH271572 7.425 9.872 10.257 -0.0360 -0.4325 -0.3891 33558TIP3 H171573 7.402 9.945 10.200 2.3196 2.2527 1.7660 33558TIP3 H271574 7.349 9.860 10.313 -0.4577 0.3959 -0.7743 33559TIP3 OH271575 3.526 7.580 5.764 0.5348 -0.0629 -0.9910 33559TIP3 H171576 3.525 7.580 5.859 -2.0054 -0.0938 -0.9669 33559TIP3 H271577 3.517 7.488 5.739 0.1948 0.0358 -1.2410 33560TIP3 OH271578 3.771 6.118 0.678 -0.0558 0.5525 0.2006 33560TIP3 H171579 3.694 6.158 0.717 -0.3859 1.7179 -1.5166 33560TIP3 H271580 3.747 6.105 0.586 0.7522 -1.8327 0.2619 33561TIP3 OH271581 4.824 3.310 6.007 0.8351 -0.1334 -0.2172 33561TIP3 H171582 4.907 3.268 6.027 0.0513 -1.4868 0.3759 33561TIP3 H271583 4.776 3.245 5.955 0.4441 0.9271 -1.2299 33562TIP3 OH271584 0.654 10.168 0.833 -0.1627 0.2539 0.0964 33562TIP3 H171585 0.703 10.086 0.829 0.8832 0.8991 -1.1377 33562TIP3 H271586 0.710 10.231 0.789 -1.8428 1.1741 -0.8286 33563TIP3 OH271587 1.210 8.851 0.983 0.2376 -0.5327 0.4097 33563TIP3 H171588 1.289 8.803 0.956 0.3251 0.5641 -1.4238 33563TIP3 H271589 1.234 8.943 0.974 -0.7236 -0.1567 1.5039 33564TIP3 OH271590 1.490 1.474 1.176 0.7171 -0.2560 -0.6184 33564TIP3 H171591 1.480 1.504 1.266 -2.9321 -0.2178 -0.8852 33564TIP3 H271592 1.523 1.385 1.183 -2.2992 -1.3831 1.0361 33565TIP3 OH271593 1.545 4.907 12.848 0.2687 1.0336 -0.1479 33565TIP3 H171594 1.516 4.841 12.785 -1.0373 -0.0809 1.5258 33565TIP3 H271595 1.514 4.990 12.811 -2.0624 0.2305 -0.1946 33566TIP3 OH271596 4.265 7.124 15.015 0.5514 0.0605 0.1691 33566TIP3 H171597 4.288 7.031 15.020 0.1220 -0.0014 2.0369 33566TIP3 H271598 4.317 7.158 14.943 2.3783 -1.1905 0.8112 33567TIP3 OH271599 1.564 4.777 11.561 0.4116 0.5520 0.2093 33567TIP3 H171600 1.583 4.863 11.600 3.6140 -0.3219 0.9027 33567TIP3 H271601 1.518 4.730 11.630 0.5906 1.0039 0.6482 33568TIP3 OH271602 11.086 6.029 2.254 0.2208 0.0727 -0.2223 33568TIP3 H171603 11.082 6.059 2.163 -2.7921 1.3091 0.1889 33568TIP3 H271604 11.172 6.057 2.285 1.1430 0.0136 -2.5315 33569TIP3 OH271605 0.398 5.456 11.616 0.0488 0.4811 -0.0631 33569TIP3 H171606 0.365 5.395 11.551 -0.1236 1.6636 -1.1334 33569TIP3 H271607 0.468 5.409 11.661 -0.8589 -0.8945 -0.0423 33570TIP3 OH271608 11.041 0.862 12.654 -0.2227 0.3907 -0.5937 33570TIP3 H171609 10.980 0.914 12.707 -0.4282 0.3757 -0.8124 33570TIP3 H271610 11.120 0.856 12.707 -1.0394 -1.1622 0.5509 33571TIP3 OH271611 4.010 6.337 0.455 0.1237 -0.1999 0.4754 33571TIP3 H171612 4.083 6.335 0.517 -0.0755 -3.0496 0.7504 33571TIP3 H271613 3.936 6.370 0.506 1.2110 3.2097 0.0553 33572TIP3 OH271614 8.447 11.766 5.319 0.5807 -0.2982 -0.1856 33572TIP3 H171615 8.473 11.783 5.410 0.2492 1.4491 -0.3733 33572TIP3 H271616 8.356 11.737 5.325 0.4140 0.2539 0.0201 33573TIP3 OH271617 2.407 8.385 3.098 -0.3369 0.0103 0.3301 33573TIP3 H171618 2.403 8.330 3.176 -0.0284 0.4298 0.6511 33573TIP3 H271619 2.429 8.325 3.027 3.5062 0.1107 1.1820 33574TIP3 OH271620 11.628 9.526 12.748 -0.1138 0.3555 0.2783 33574TIP3 H171621 11.700 9.463 12.757 -1.1679 -1.5514 -2.8579 33574TIP3 H271622 11.671 9.612 12.750 1.9081 -0.6043 0.8304 33575TIP3 OH271623 6.994 4.103 3.855 -0.5046 -0.2798 -0.2346 33575TIP3 H171624 6.905 4.068 3.843 -1.5059 2.4465 -1.7796 33575TIP3 H271625 7.050 4.044 3.805 -1.6525 -1.2635 -0.4149 33576TIP3 OH271626 11.983 8.630 2.649 -0.0661 0.1235 -0.8644 33576TIP3 H171627 12.010 8.539 2.662 -1.1422 0.2131 3.1676 33576TIP3 H271628 11.888 8.626 2.641 -0.0978 0.8694 -0.9001 33577TIP3 OH271629 7.879 9.272 12.424 -0.0627 -0.1589 -0.3543 33577TIP3 H171630 7.895 9.366 12.416 -1.5082 0.1572 0.2322 33577TIP3 H271631 7.854 9.259 12.515 0.2162 -1.1378 -0.4032 33578TIP3 OH271632 11.718 7.977 2.135 0.2181 -0.1234 -0.7186 33578TIP3 H171633 11.708 7.904 2.074 -0.0571 -0.1256 -0.6703 33578TIP3 H271634 11.652 8.041 2.107 0.4155 0.0783 -0.7220 33579TIP3 OH271635 11.468 4.679 9.542 0.2893 0.0089 -0.0055 33579TIP3 H171636 11.467 4.774 9.529 0.0095 -0.2750 -2.5097 33579TIP3 H271637 11.378 4.657 9.566 0.3830 0.3628 0.7117 33580TIP3 OH271638 6.847 3.815 12.558 0.1349 -0.2494 -0.0040 33580TIP3 H171639 6.861 3.798 12.465 0.3097 1.4474 -0.3246 33580TIP3 H271640 6.778 3.882 12.560 0.3660 -0.0174 1.0644 33581TIP3 OH271641 1.979 5.592 13.594 0.2698 -0.0023 0.0712 33581TIP3 H171642 2.064 5.634 13.601 0.2667 0.2994 -1.3730 33581TIP3 H271643 1.930 5.648 13.534 -0.0391 -1.5946 -1.2165 33582TIP3 OH271644 11.650 7.269 11.235 0.2105 -0.8143 0.0298 33582TIP3 H171645 11.635 7.350 11.185 -0.8155 0.1263 1.7523 33582TIP3 H271646 11.567 7.222 11.229 -0.9167 0.5687 2.9030 33583TIP3 OH271647 9.087 1.416 14.025 0.5493 0.1643 -0.1865 33583TIP3 H171648 9.021 1.414 13.955 0.1958 0.3773 0.1348 33583TIP3 H271649 9.053 1.356 14.091 0.5081 0.5315 0.1309 33584TIP3 OH271650 0.028 3.057 11.056 0.1506 0.7604 -0.5201 33584TIP3 H171651 0.035 3.111 10.977 1.2060 1.8660 0.2903 33584TIP3 H271652 0.117 3.055 11.091 -0.0562 -0.7579 -0.0099 33585TIP3 OH271653 2.438 9.558 13.122 -0.3865 -0.7061 0.3335 33585TIP3 H171654 2.521 9.521 13.091 0.3589 0.1674 1.2217 33585TIP3 H271655 2.376 9.485 13.118 -0.9425 -0.2969 -4.9966 33586TIP3 OH271656 0.023 8.154 14.115 -0.2623 -0.4624 -0.3079 33586TIP3 H171657 12.121 8.185 14.202 1.5205 -2.8723 1.1937 33586TIP3 H271658 12.064 8.150 14.066 -1.4810 -0.0724 1.6048 33587TIP3 OH271659 5.124 11.359 9.814 -0.1066 0.4421 0.2573 33587TIP3 H171660 5.217 11.343 9.796 -0.1357 0.4518 0.0975 33587TIP3 H271661 5.124 11.433 9.874 -0.0428 0.9651 -0.3745 33588TIP3 OH271662 7.547 0.039 1.646 -0.1718 -0.6559 -0.1566 33588TIP3 H171663 7.633 0.039 1.689 -0.3946 -0.3923 0.3016 33588TIP3 H271664 7.567 0.036 1.552 0.3177 -1.8201 -0.0313 33589TIP3 OH271665 0.483 7.185 12.819 0.0625 -0.3033 -0.3027 33589TIP3 H171666 0.404 7.158 12.866 1.0258 -1.1861 0.8738 33589TIP3 H271667 0.451 7.243 12.750 -1.3286 1.7546 1.9362 33590TIP3 OH271668 8.023 3.818 10.419 0.4700 0.0400 -0.0923 33590TIP3 H171669 8.040 3.724 10.405 0.1036 0.0721 -0.8021 33590TIP3 H271670 8.093 3.846 10.478 2.0963 -0.1510 -1.8099 33591TIP3 OH271671 4.732 4.992 0.312 0.6553 0.2016 0.0009 33591TIP3 H171672 4.762 5.081 0.331 -0.7160 0.7684 -0.3965 33591TIP3 H271673 4.708 4.995 0.219 1.4663 -0.8468 -0.2569 33592TIP3 OH271674 12.074 8.352 2.742 -0.3758 0.0097 -0.4537 33592TIP3 H171675 0.020 8.380 2.802 -2.2076 0.1986 1.7205 33592TIP3 H271676 12.120 8.323 2.664 2.0503 1.7071 0.2257 33593TIP3 OH271677 5.097 6.774 11.175 0.9240 -0.1349 -0.2267 33593TIP3 H171678 5.130 6.846 11.229 0.1398 -1.2794 1.8712 33593TIP3 H271679 5.051 6.716 11.236 -1.3542 -0.7612 -2.3564 33594TIP3 OH271680 11.026 3.760 14.940 0.3176 -0.2997 -0.0672 33594TIP3 H171681 10.966 3.699 14.983 0.9467 -1.5860 -0.9389 33594TIP3 H271682 11.090 3.782 15.008 -0.3345 0.0043 0.4680 33595TIP3 OH271683 11.859 9.320 4.650 0.1609 0.3378 -0.1730 33595TIP3 H171684 11.909 9.244 4.678 1.9320 1.6107 0.2754 33595TIP3 H271685 11.828 9.297 4.562 0.6781 -0.8896 -0.0517 33596TIP3 OH271686 2.168 2.646 4.295 0.2433 0.0034 0.6225 33596TIP3 H171687 2.145 2.553 4.287 -0.0135 -0.0726 1.9398 33596TIP3 H271688 2.243 2.658 4.238 0.6442 -1.1604 0.8848 33597TIP3 OH271689 1.605 1.964 12.026 -0.3553 -0.3298 0.3072 33597TIP3 H171690 1.611 1.890 11.965 1.0447 0.1294 -0.1518 33597TIP3 H271691 1.513 1.966 12.052 -1.0936 -0.2850 -2.1002 33598TIP3 OH271692 4.160 3.804 0.810 0.2968 -0.6075 -0.4029 33598TIP3 H171693 4.085 3.783 0.865 -0.3005 -1.0348 -1.3581 33598TIP3 H271694 4.202 3.878 0.853 -0.8759 -0.1372 -0.0485 33599TIP3 OH271695 7.420 0.255 9.327 -0.1768 0.4038 -0.6256 33599TIP3 H171696 7.340 0.241 9.276 -0.1288 2.8492 -1.4822 33599TIP3 H271697 7.420 0.348 9.347 2.8865 0.6602 -1.3910 33600TIP3 OH271698 2.908 9.078 5.336 0.5680 0.3052 -0.2095 33600TIP3 H171699 2.976 9.114 5.279 0.9431 -0.0672 0.0030 33600TIP3 H271700 2.941 9.090 5.424 -0.4037 1.6976 0.0033 33601TIP3 OH271701 0.641 2.545 11.239 -0.7457 -0.2001 0.8590 33601TIP3 H171702 0.668 2.528 11.148 -1.9888 0.8703 0.2562 33601TIP3 H271703 0.547 2.530 11.239 -1.3242 2.7954 1.1601 33602TIP3 OH271704 10.803 5.943 11.558 0.0112 0.1530 0.4514 33602TIP3 H171705 10.826 5.859 11.597 1.0930 -0.0413 -0.5474 33602TIP3 H271706 10.843 6.008 11.616 -0.9016 -0.0058 1.2726 33603TIP3 OH271707 2.778 5.166 12.425 -0.4682 0.0735 -0.2800 33603TIP3 H171708 2.870 5.172 12.402 -0.4781 0.9851 -0.1303 33603TIP3 H271709 2.742 5.101 12.366 0.4164 -0.8060 0.1302 33604TIP3 OH271710 5.866 1.884 0.269 -0.3650 -0.3067 0.2964 33604TIP3 H171711 5.783 1.846 0.242 -1.1922 -0.7051 3.1200 33604TIP3 H271712 5.932 1.836 0.219 -1.7230 -1.3841 -0.5202 33605TIP3 OH271713 10.464 3.391 3.578 -0.8093 0.0015 0.1740 33605TIP3 H171714 10.467 3.397 3.482 -1.2547 -2.6821 -0.0985 33605TIP3 H271715 10.381 3.430 3.602 -1.1557 -0.1817 -0.6641 33606TIP3 OH271716 1.569 7.160 4.342 0.3901 -0.7031 -0.2467 33606TIP3 H171717 1.499 7.180 4.404 0.8445 1.0336 -0.2201 33606TIP3 H271718 1.645 7.139 4.398 0.6174 0.2000 -0.1905 33607TIP3 OH271719 9.030 5.969 12.261 -0.1810 -0.4778 0.3019 33607TIP3 H171720 8.963 5.904 12.280 -0.4312 -0.7193 -1.2390 33607TIP3 H271721 9.085 5.928 12.194 -0.8155 1.1406 -1.3026 33608TIP3 OH271722 1.142 3.949 14.062 -0.3247 -0.4683 -0.5251 33608TIP3 H171723 1.099 4.033 14.046 0.3531 0.0901 0.4762 33608TIP3 H271724 1.221 3.953 14.008 1.9967 1.4437 2.7082 33609TIP3 OH271725 9.016 3.859 2.739 -1.0702 -0.5141 -0.0777 33609TIP3 H171726 8.955 3.838 2.810 -0.9546 -0.0186 0.1723 33609TIP3 H271727 9.087 3.907 2.782 -1.9747 1.5989 -0.8069 33610TIP3 OH271728 7.711 9.656 12.705 0.2006 -0.0393 -0.4349 33610TIP3 H171729 7.709 9.748 12.680 -2.1446 0.4897 1.3483 33610TIP3 H271730 7.668 9.610 12.633 1.6684 0.1449 -1.4851 33611TIP3 OH271731 7.396 1.682 0.290 0.1181 -0.4196 0.6527 33611TIP3 H171732 7.465 1.621 0.316 0.4202 -0.8511 -1.0378 33611TIP3 H271733 7.322 1.625 0.267 -0.2270 -0.0421 0.8242 33612TIP3 OH271734 6.657 1.723 4.559 0.5770 0.6863 -0.3318 33612TIP3 H171735 6.717 1.657 4.594 0.7822 0.1634 -1.5885 33612TIP3 H271736 6.572 1.678 4.556 -0.0840 1.6169 2.0196 33613TIP3 OH271737 7.318 1.213 4.984 -0.4744 0.0960 0.1956 33613TIP3 H171738 7.318 1.125 5.022 -2.2383 -0.3742 -0.8059 33613TIP3 H271739 7.380 1.207 4.911 -0.0548 -0.1080 0.5656 33614TIP3 OH271740 6.099 9.641 1.459 0.0300 -0.5375 0.2396 33614TIP3 H171741 6.106 9.685 1.374 1.7246 -0.4663 0.3686 33614TIP3 H271742 6.051 9.703 1.514 -1.0053 -0.5461 -0.6198 33615TIP3 OH271743 2.733 9.628 4.551 0.0880 0.8844 -0.2852 33615TIP3 H171744 2.642 9.648 4.574 -0.2516 0.8491 -1.5525 33615TIP3 H271745 2.777 9.620 4.636 -1.1037 0.7942 0.3526 33616TIP3 OH271746 9.910 8.499 4.898 -0.3169 0.4561 0.4072 33616TIP3 H171747 9.839 8.466 4.843 -0.7758 0.7374 0.8354 33616TIP3 H271748 9.940 8.578 4.853 -1.0246 0.9663 0.8197 33617TIP3 OH271749 3.734 9.633 5.738 -0.1976 0.2047 0.3115 33617TIP3 H171750 3.733 9.728 5.731 -0.0324 0.2106 0.3592 33617TIP3 H271751 3.731 9.601 5.648 -2.7642 0.2267 0.3373 33618TIP3 OH271752 3.241 0.505 2.318 -0.2204 0.0939 0.0073 33618TIP3 H171753 3.251 0.435 2.382 0.6246 -0.6587 -0.9087 33618TIP3 H271754 3.283 0.471 2.239 0.2145 1.6398 -0.4587 33619TIP3 OH271755 11.148 1.379 1.563 0.0336 0.0037 0.1343 33619TIP3 H171756 11.088 1.418 1.499 0.2514 -1.3785 -0.9615 33619TIP3 H271757 11.183 1.453 1.612 -2.1079 0.9023 0.4088 33620TIP3 OH271758 10.405 11.882 4.180 -0.3084 -0.3638 -0.2676 33620TIP3 H171759 10.369 11.799 4.148 0.9925 -0.6142 -1.1462 33620TIP3 H271760 10.450 11.859 4.261 1.1475 -0.7947 -1.1612 33621TIP3 OH271761 11.093 9.888 4.810 0.2809 -0.0181 0.2778 33621TIP3 H171762 11.122 9.892 4.718 0.8485 0.8592 0.4833 33621TIP3 H271763 11.116 9.800 4.839 0.5559 -0.1336 -0.2779 33622TIP3 OH271764 3.191 1.415 3.650 0.7226 0.6354 -0.0373 33622TIP3 H171765 3.124 1.371 3.702 -0.2301 1.5576 -0.4688 33622TIP3 H271766 3.181 1.378 3.562 2.0660 -0.6228 0.2816 33623TIP3 OH271767 0.147 9.076 10.042 -0.0089 0.3674 -0.3762 33623TIP3 H171768 0.185 9.144 9.987 0.6752 -1.0366 -1.7059 33623TIP3 H271769 0.091 9.025 9.982 -1.2584 0.3099 0.7905 33624TIP3 OH271770 0.664 1.238 13.635 -0.9192 -0.0857 -0.0610 33624TIP3 H171771 0.633 1.288 13.710 -1.6889 -0.5848 -0.0287 33624TIP3 H271772 0.641 1.147 13.656 -1.7765 -0.1587 -1.1818 33625TIP3 OH271773 9.421 9.954 12.869 -0.0633 -0.8309 -0.1608 33625TIP3 H171774 9.365 9.945 12.792 -0.4185 -0.2920 0.0325 33625TIP3 H271775 9.389 10.032 12.913 1.2948 -0.0951 -0.4270 33626TIP3 OH271776 0.253 3.967 4.931 0.1317 -0.2430 0.1813 33626TIP3 H171777 0.212 4.019 4.862 -1.5075 -1.5688 0.0740 33626TIP3 H271778 0.212 3.881 4.923 -0.8979 -0.1993 3.3870 33627TIP3 OH271779 2.237 4.404 13.992 -0.8330 0.5242 0.8732 33627TIP3 H171780 2.215 4.407 13.898 0.5295 2.7190 0.5570 33627TIP3 H271781 2.321 4.358 13.995 -1.1304 -0.0121 1.0955 33628TIP3 OH271782 9.398 6.096 0.609 -0.4679 -0.5787 -0.2062 33628TIP3 H171783 9.395 6.002 0.595 3.6781 -0.8338 -0.6788 33628TIP3 H271784 9.410 6.134 0.522 -0.1357 0.1962 0.1582 33629TIP3 OH271785 8.899 11.303 3.191 -0.5829 0.4596 0.4478 33629TIP3 H171786 8.929 11.367 3.255 1.2060 0.3905 -0.2729 33629TIP3 H271787 8.867 11.355 3.118 -1.1144 0.5257 0.7206 33630TIP3 OH271788 11.543 9.320 11.171 0.1240 0.4381 0.4365 33630TIP3 H171789 11.634 9.349 11.178 0.0213 0.8090 0.2364 33630TIP3 H271790 11.543 9.231 11.208 0.5108 0.5448 0.6941 33631TIP3 OH271791 9.793 10.414 13.109 -0.2030 0.6148 -0.1643 33631TIP3 H171792 9.797 10.505 13.138 -0.9092 -0.1409 2.7031 33631TIP3 H271793 9.821 10.364 13.186 -0.2965 -1.6165 -1.4972 33632TIP3 OH271794 9.934 11.938 15.376 0.3916 0.3853 -0.2284 33632TIP3 H171795 9.939 11.987 15.458 0.6305 -0.1167 0.0559 33632TIP3 H271796 9.977 11.855 15.394 -0.0759 0.0348 -0.6915 33633TIP3 OH271797 0.725 2.650 12.592 -0.1130 0.2420 0.0666 33633TIP3 H171798 0.720 2.746 12.590 0.7167 0.3157 0.7043 33633TIP3 H271799 0.813 2.631 12.627 -0.1431 -0.7546 -0.3585 33634TIP3 OH271800 0.998 2.580 0.017 0.2350 0.1744 0.2815 33634TIP3 H171801 0.986 2.526 0.096 -0.7012 -0.0837 -0.0317 33634TIP3 H271802 0.949 2.660 0.035 1.4910 0.8879 0.6769 33635TIP3 OH271803 8.529 7.967 14.297 0.2567 0.3056 0.2269 33635TIP3 H171804 8.589 7.899 14.268 -0.1495 -0.0448 0.1992 33635TIP3 H271805 8.514 8.021 14.220 -0.2106 -0.1659 -0.0139 33636TIP3 OH271806 1.077 5.305 3.534 -0.1028 -0.6426 0.7746 33636TIP3 H171807 1.151 5.365 3.519 0.1856 -0.6037 2.1895 33636TIP3 H271808 1.083 5.241 3.463 -0.4251 0.9834 -0.8070 33637TIP3 OH271809 10.034 3.910 12.390 0.8520 0.3987 0.1520 33637TIP3 H171810 10.005 3.957 12.469 0.1876 -0.6997 0.5794 33637TIP3 H271811 10.021 3.972 12.319 -1.8400 0.2744 0.4235 33638TIP3 OH271812 8.884 5.533 4.575 0.1301 0.5529 -0.4675 33638TIP3 H171813 8.861 5.604 4.634 0.6132 0.7068 -0.4623 33638TIP3 H271814 8.829 5.460 4.603 0.4871 0.5679 0.2958 33639TIP3 OH271815 3.153 4.183 10.945 0.5379 0.2235 -0.7165 33639TIP3 H171816 3.075 4.237 10.932 -0.9702 -1.8820 -0.9953 33639TIP3 H271817 3.147 4.115 10.877 1.7713 -0.8961 0.2330 33640TIP3 OH271818 9.079 2.793 14.193 0.2543 0.5162 0.2569 33640TIP3 H171819 9.091 2.877 14.147 1.0299 0.8865 1.1090 33640TIP3 H271820 9.009 2.750 14.144 0.2739 1.3844 -0.5876 33641TIP3 OH271821 3.812 5.295 0.792 0.3143 -0.5080 0.2706 33641TIP3 H171822 3.874 5.233 0.832 0.6439 1.1988 2.6589 33641TIP3 H271823 3.836 5.380 0.829 -2.0855 0.5660 -0.4295 33642TIP3 OH271824 4.427 2.239 5.392 0.0297 -0.2554 -0.0728 33642TIP3 H171825 4.459 2.236 5.482 -0.1434 0.1222 0.0038 33642TIP3 H271826 4.337 2.270 5.400 -0.6726 -2.1289 -0.1983 33643TIP3 OH271827 6.637 8.634 1.354 0.4324 -0.1304 -0.1882 33643TIP3 H171828 6.649 8.551 1.400 0.1742 -0.3831 -0.5688 33643TIP3 H271829 6.704 8.692 1.390 1.7079 -0.9933 -1.0828 33644TIP3 OH271830 1.349 1.729 5.290 0.3055 -0.1071 0.6000 33644TIP3 H171831 1.442 1.712 5.276 0.2523 0.2595 -0.2265 33644TIP3 H271832 1.347 1.789 5.365 0.8132 0.8878 -0.1566 33645TIP3 OH271833 5.009 5.290 4.932 -0.3830 -0.0450 -0.1195 33645TIP3 H171834 5.082 5.256 4.880 -1.2169 -0.7008 -0.8658 33645TIP3 H271835 5.001 5.228 5.005 0.1426 0.3293 0.2679 33646TIP3 OH271836 11.549 1.373 4.809 -0.2274 -0.3274 -0.1993 33646TIP3 H171837 11.563 1.315 4.734 -1.1849 -1.2993 0.3433 33646TIP3 H271838 11.591 1.455 4.784 1.7947 -1.4311 -0.7389 33647TIP3 OH271839 8.881 0.158 3.464 0.2121 -0.2173 -0.0369 33647TIP3 H171840 8.893 0.076 3.511 -0.5483 1.6266 3.7919 33647TIP3 H271841 8.965 0.204 3.473 -0.5359 0.9687 1.4573 33648TIP3 OH271842 8.146 8.199 4.533 0.2867 -0.5196 0.2158 33648TIP3 H171843 8.224 8.148 4.513 -0.0642 -1.5813 1.4319 33648TIP3 H271844 8.178 8.286 4.555 0.9580 -0.4037 -1.1492 33649TIP3 OH271845 2.635 8.242 5.659 0.5404 -0.1285 -0.1439 33649TIP3 H171846 2.695 8.194 5.602 2.7623 0.0464 1.9115 33649TIP3 H271847 2.651 8.334 5.640 1.9727 -0.0298 1.2788 33650TIP3 OH271848 1.724 10.957 12.510 0.5340 0.3227 0.0011 33650TIP3 H171849 1.730 10.878 12.456 3.0790 1.2461 -1.1996 33650TIP3 H271850 1.677 11.020 12.456 -0.7394 -0.0422 0.6303 33651TIP3 OH271851 3.382 0.912 1.428 -0.0550 -0.5654 0.2124 33651TIP3 H171852 3.319 0.946 1.491 1.2206 -0.9479 1.7345 33651TIP3 H271853 3.439 0.854 1.478 0.3160 -1.7808 -1.5124 33652TIP3 OH271854 1.697 2.185 14.476 -1.1474 0.7634 -0.1583 33652TIP3 H171855 1.671 2.159 14.564 1.1412 0.5679 0.5319 33652TIP3 H271856 1.712 2.280 14.483 -0.1494 0.6131 -0.0744 33653TIP3 OH271857 11.952 2.791 14.351 -0.5212 0.0031 -0.2542 33653TIP3 H171858 11.902 2.866 14.319 -1.3426 -0.8891 -1.1921 33653TIP3 H271859 11.961 2.735 14.274 1.4650 -0.1395 0.0347 33654TIP3 OH271860 5.462 9.619 14.096 0.4331 0.5255 -0.0317 33654TIP3 H171861 5.399 9.571 14.042 0.4471 1.1194 -0.5854 33654TIP3 H271862 5.519 9.551 14.132 -0.9106 -0.0894 1.0034 33655TIP3 OH271863 1.143 7.650 2.545 0.9666 0.1292 0.2941 33655TIP3 H171864 1.145 7.555 2.557 0.5012 0.2945 1.8588 33655TIP3 H271865 1.231 7.679 2.568 1.1347 0.0857 -0.2683 33656TIP3 OH271866 6.351 7.971 10.234 0.1129 -0.0782 0.7464 33656TIP3 H171867 6.343 7.877 10.221 -0.8632 0.2656 -1.4704 33656TIP3 H271868 6.332 7.984 10.327 0.4257 -2.0552 1.1224 33657TIP3 OH271869 9.643 7.664 0.513 0.1747 0.5862 -0.5102 33657TIP3 H171870 9.723 7.710 0.539 -1.2571 2.8091 0.2144 33657TIP3 H271871 9.648 7.580 0.558 1.6338 1.0588 0.2922 33658TIP3 OH271872 10.205 4.230 11.342 0.0424 -0.6265 0.6034 33658TIP3 H171873 10.193 4.324 11.338 -0.1887 -0.6848 -0.3444 33658TIP3 H271874 10.273 4.211 11.277 -1.2922 -1.3120 -0.6533 33659TIP3 OH271875 2.179 4.943 12.507 0.0774 -0.0898 -0.0938 33659TIP3 H171876 2.254 4.963 12.451 1.0769 0.2764 1.2955 33659TIP3 H271877 2.207 4.972 12.594 -0.9759 -1.6129 0.7977 33660TIP3 OH271878 8.980 1.040 12.209 -0.0691 -0.1585 0.2882 33660TIP3 H171879 8.902 1.091 12.188 -1.0681 -0.7295 2.3478 33660TIP3 H271880 9.052 1.102 12.199 -1.0365 1.0723 0.6784 33661TIP3 OH271881 8.721 2.973 10.786 -0.2887 0.3877 0.6308 33661TIP3 H171882 8.738 2.964 10.693 -0.2233 -1.1117 0.7600 33661TIP3 H271883 8.637 2.929 10.799 1.4127 -2.8830 1.8087 33662TIP3 OH271884 0.213 4.578 1.934 0.1581 -1.0112 -0.2446 33662TIP3 H171885 0.172 4.642 1.875 0.0434 -0.3125 0.5822 33662TIP3 H271886 0.147 4.564 2.003 0.7088 -1.0215 0.2836 33663TIP3 OH271887 2.558 9.509 13.936 0.4157 0.2971 -0.7302 33663TIP3 H171888 2.472 9.474 13.914 0.6449 -1.0496 0.3916 33663TIP3 H271889 2.540 9.598 13.967 -0.5280 0.1549 -0.8451 33664TIP3 OH271890 9.721 7.659 4.396 0.1724 0.1094 0.8177 33664TIP3 H171891 9.788 7.597 4.369 0.9790 0.5452 1.7480 33664TIP3 H271892 9.701 7.709 4.316 -0.2095 -1.0588 0.1607 33665TIP3 OH271893 6.002 9.091 14.443 0.0394 -0.0469 -0.0901 33665TIP3 H171894 6.056 9.159 14.481 1.1530 -0.8300 -0.2208 33665TIP3 H271895 6.061 9.016 14.434 -0.5729 -0.3602 -1.9502 33666TIP3 OH271896 0.387 11.461 4.283 -0.4810 0.0397 0.1784 33666TIP3 H171897 0.455 11.463 4.215 -0.8015 0.1302 -0.1435 33666TIP3 H271898 0.407 11.383 4.334 0.0677 0.2518 0.2967 33667TIP3 OH271899 9.904 9.054 4.974 0.0600 0.4408 0.0026 33667TIP3 H171900 9.976 9.065 4.912 0.6189 1.4364 0.7951 33667TIP3 H271901 9.923 9.116 5.044 0.1731 -1.5372 1.8453 33668TIP3 OH271902 5.076 9.448 5.537 -0.2300 -0.5983 -0.0866 33668TIP3 H171903 5.131 9.526 5.535 -0.3196 -0.5345 -0.0930 33668TIP3 H271904 5.137 9.375 5.546 -0.0997 -0.5836 -0.8141 33669TIP3 OH271905 0.697 2.833 3.339 -0.0736 0.0217 0.4409 33669TIP3 H171906 0.664 2.751 3.301 1.1349 -0.1865 -0.2274 33669TIP3 H271907 0.779 2.850 3.292 0.5294 0.7546 1.6926 33670TIP3 OH271908 11.257 10.257 12.292 0.0257 -0.1138 0.3241 33670TIP3 H171909 11.302 10.180 12.326 0.8790 1.0615 2.0275 33670TIP3 H271910 11.280 10.327 12.353 -2.0512 1.1350 -0.2173 33671TIP3 OH271911 0.284 0.283 14.717 0.0635 0.3871 0.2665 33671TIP3 H171912 0.255 0.354 14.660 -0.1692 -0.0650 -0.1806 33671TIP3 H271913 0.216 0.278 14.785 -0.3002 0.1141 -0.1121 33672TIP3 OH271914 2.611 9.874 10.161 -0.4310 -0.2031 0.6732 33672TIP3 H171915 2.518 9.856 10.146 -0.6080 -1.6827 3.0259 33672TIP3 H271916 2.616 9.970 10.164 -1.6380 -0.0577 -0.5640 33673TIP3 OH271917 5.338 11.619 13.126 -0.0571 -0.1995 -0.3635 33673TIP3 H171918 5.404 11.577 13.180 -0.5116 0.6943 0.9369 33673TIP3 H271919 5.271 11.649 13.188 -1.4643 -0.6635 -1.5909 33674TIP3 OH271920 7.995 8.572 2.959 0.3877 0.1228 0.0685 33674TIP3 H171921 8.062 8.530 2.905 -0.0862 -1.8803 0.9499 33674TIP3 H271922 7.922 8.589 2.899 0.6756 -0.1026 -0.3456 33675TIP3 OH271923 6.971 9.821 13.600 0.0584 -0.1639 -0.2141 33675TIP3 H171924 6.997 9.732 13.575 2.6344 1.1906 -3.0192 33675TIP3 H271925 6.977 9.822 13.695 0.3340 -2.8705 -0.1232 33676TIP3 OH271926 1.123 10.730 3.885 -0.1904 -0.1520 0.1297 33676TIP3 H171927 1.169 10.799 3.837 2.0489 -0.5560 1.5049 33676TIP3 H271928 1.065 10.776 3.945 0.0734 0.4829 -0.1015 33677TIP3 OH271929 1.458 3.595 4.658 -0.1844 0.0812 -0.0927 33677TIP3 H171930 1.444 3.533 4.729 0.6089 0.4716 0.4229 33677TIP3 H271931 1.453 3.542 4.578 -1.7250 -0.2460 0.1974 33678TIP3 OH271932 8.738 9.962 4.140 0.3692 -0.6740 -0.2414 33678TIP3 H171933 8.770 9.931 4.225 -3.0816 -3.2603 0.3388 33678TIP3 H271934 8.804 9.932 4.078 1.2123 -1.9939 1.2031 33679TIP3 OH271935 10.538 9.986 12.901 -0.5770 -0.2105 -0.4141 33679TIP3 H171936 10.447 10.014 12.906 -0.3348 0.8299 -1.3538 33679TIP3 H271937 10.565 9.976 12.992 -0.9327 1.8938 -0.0263 33680TIP3 OH271938 11.699 10.352 4.844 0.5940 0.3613 0.4469 33680TIP3 H171939 11.675 10.316 4.759 -0.1820 1.0251 0.3672 33680TIP3 H271940 11.762 10.290 4.880 -0.3148 -0.7805 0.1021 33681TIP3 OH271941 10.598 8.445 12.734 0.0303 0.0910 0.3024 33681TIP3 H171942 10.514 8.480 12.765 0.2267 -0.1748 1.1451 33681TIP3 H271943 10.593 8.351 12.753 -0.6360 -0.4835 -2.2489 33682TIP3 OH271944 3.758 8.094 2.419 0.2319 -0.1398 -0.2369 33682TIP3 H171945 3.826 8.052 2.366 -0.8913 -1.9900 -0.2896 33682TIP3 H271946 3.701 8.022 2.446 -2.2088 1.4337 -0.8974 33683TIP3 OH271947 11.829 2.530 1.713 -0.6486 -0.0963 0.9119 33683TIP3 H171948 11.837 2.621 1.684 2.5871 -0.3267 0.6853 33683TIP3 H271949 11.878 2.527 1.795 3.6276 -2.3773 -1.3593 33684TIP3 OH271950 6.181 10.132 1.767 0.0532 -0.0450 -0.1130 33684TIP3 H171951 6.212 10.147 1.856 -3.4732 2.7192 0.8645 33684TIP3 H271952 6.258 10.150 1.712 2.3517 -1.9845 2.2468 33685TIP3 OH271953 0.004 11.540 11.309 0.1388 0.6883 -0.4238 33685TIP3 H171954 0.012 11.474 11.240 0.0100 0.0299 0.1846 33685TIP3 H271955 0.093 11.547 11.345 0.0566 0.4986 -0.1786 33686TIP3 OH271956 3.851 5.059 14.999 0.4281 -0.1163 0.1680 33686TIP3 H171957 3.828 5.114 15.074 -1.0055 -1.5044 0.8137 33686TIP3 H271958 3.831 4.970 15.028 -1.9039 -0.5795 -2.4618 33687TIP3 OH271959 11.886 0.661 14.288 -0.0156 0.0567 0.3701 33687TIP3 H171960 11.897 0.587 14.349 0.4159 -0.5374 -0.4055 33687TIP3 H271961 11.868 0.736 14.344 -3.7447 -1.1553 1.1160 33688TIP3 OH271962 7.900 9.738 10.347 -0.7741 0.0884 -0.0533 33688TIP3 H171963 7.888 9.661 10.291 -1.1241 -0.1498 0.3452 33688TIP3 H271964 7.813 9.776 10.355 -0.8210 -0.1619 0.7293 33689TIP3 OH271965 2.059 4.947 4.710 -0.0185 1.1340 -0.3933 33689TIP3 H171966 2.040 4.968 4.801 -0.2738 -1.1086 0.1294 33689TIP3 H271967 2.152 4.923 4.710 0.1539 1.7695 -0.8725 33690TIP3 OH271968 2.441 9.123 2.547 -0.1563 -0.2738 0.0886 33690TIP3 H171969 2.364 9.068 2.533 0.6536 -0.8140 -3.0744 33690TIP3 H271970 2.408 9.212 2.539 -0.6419 -0.4744 -0.2102 33691TIP3 OH271971 7.580 4.975 1.155 0.0088 0.0308 0.2297 33691TIP3 H171972 7.535 5.043 1.206 -0.2574 0.2609 -0.3108 33691TIP3 H271973 7.657 4.954 1.208 -0.9678 -0.7252 1.4099 33692TIP3 OH271974 0.277 1.539 11.913 -0.0914 0.8929 0.0421 33692TIP3 H171975 0.341 1.599 11.952 0.6539 1.3662 -1.8385 33692TIP3 H271976 0.252 1.580 11.831 -0.3249 -0.9167 -0.8387 33693TIP3 OH271977 10.527 10.604 11.057 -0.5017 0.1611 0.4027 33693TIP3 H171978 10.559 10.691 11.032 -0.0928 0.6341 2.3689 33693TIP3 H271979 10.467 10.579 10.987 0.5665 1.3276 -1.0043 33694TIP3 OH271980 9.363 1.971 0.117 -0.3770 -0.1607 -0.1869 33694TIP3 H171981 9.348 1.911 0.190 2.1399 -0.3882 0.2410 33694TIP3 H271982 9.324 1.928 0.042 -0.8815 -1.0941 0.5935 33695TIP3 OH271983 6.274 11.266 1.049 0.6586 -0.1285 -0.2800 33695TIP3 H171984 6.333 11.306 1.113 -0.6706 -0.1985 1.0421 33695TIP3 H271985 6.294 11.312 0.967 1.1278 1.2854 0.5768 33696TIP3 OH271986 5.169 9.659 13.948 0.0517 0.1758 -0.3706 33696TIP3 H171987 5.077 9.685 13.941 0.2902 0.6023 -3.4888 33696TIP3 H271988 5.167 9.565 13.965 -0.8499 0.5647 2.2112 33697TIP3 OH271989 9.370 2.100 9.929 0.3770 -0.3281 -0.3055 33697TIP3 H171990 9.379 2.179 9.982 0.4657 -0.6211 0.1222 33697TIP3 H271991 9.381 2.131 9.839 0.1390 0.1870 -0.1655 33698TIP3 OH271992 3.404 7.845 1.685 -0.6826 0.5289 -0.3146 33698TIP3 H171993 3.327 7.832 1.630 -0.6470 -2.0445 0.1082 33698TIP3 H271994 3.395 7.780 1.755 2.2297 -0.4370 -0.7058 33699TIP3 OH271995 10.739 3.467 10.062 -0.2388 -0.2989 0.0045 33699TIP3 H171996 10.695 3.552 10.065 1.8400 0.8480 -0.1848 33699TIP3 H271997 10.689 3.417 9.997 0.1475 1.8157 -2.0607 33700TIP3 OH271998 11.579 1.140 5.022 -0.8091 0.2119 -0.3555 33700TIP3 H171999 11.516 1.193 5.070 -0.6061 0.9974 -0.9314 33700TIP3 H272000 11.659 1.193 5.020 -1.2945 0.9719 -2.9766 33701TIP3 OH272001 9.979 6.976 12.364 -0.3196 0.1747 -0.2967 33701TIP3 H172002 9.884 6.973 12.347 -0.2116 -1.9041 -0.7830 33701TIP3 H272003 9.996 7.068 12.385 -2.3024 0.7652 -0.9978 33702TIP3 OH272004 6.385 3.625 14.012 -0.0750 -0.7609 -0.6545 33702TIP3 H172005 6.420 3.560 14.073 -0.5572 -0.0343 0.4299 33702TIP3 H272006 6.296 3.640 14.042 -0.6342 -1.0589 -2.1206 33703TIP3 OH272007 0.179 11.692 3.067 -0.8515 -0.1112 -0.0935 33703TIP3 H172008 0.156 11.691 2.974 1.2909 -0.5833 -0.6742 33703TIP3 H272009 0.157 11.780 3.097 -0.7084 0.3369 -1.2894 33704TIP3 OH272010 3.851 3.019 13.339 0.0221 0.0489 0.0228 33704TIP3 H172011 3.830 2.953 13.405 -0.5616 -1.1555 -1.3090 33704TIP3 H272012 3.766 3.040 13.299 0.3004 1.1021 -0.0365 33705TIP3 OH272013 3.983 6.826 5.369 0.2124 -0.5838 0.1760 33705TIP3 H172014 4.014 6.881 5.296 -1.1247 1.0660 0.7886 33705TIP3 H272015 3.917 6.879 5.412 -0.0491 -2.1161 1.7526 33706TIP3 OH272016 2.325 3.422 0.799 -0.4041 0.5259 -0.1683 33706TIP3 H172017 2.337 3.517 0.802 -1.9765 0.7789 -0.9625 33706TIP3 H272018 2.382 3.389 0.869 -0.2879 2.1006 0.5311 33707TIP3 OH272019 4.516 0.550 6.147 -0.0176 -0.2767 -0.0992 33707TIP3 H172020 4.488 0.460 6.166 -0.7857 0.1060 0.6758 33707TIP3 H272021 4.599 0.540 6.100 0.1785 -1.3767 0.4409 33708TIP3 OH272022 5.495 4.654 4.161 -0.4884 0.0368 -0.3618 33708TIP3 H172023 5.537 4.595 4.099 -0.0758 -1.0422 0.9004 33708TIP3 H272024 5.556 4.727 4.169 0.6146 -0.9418 0.5372 33709TIP3 OH272025 6.369 9.567 4.040 0.0455 -0.4644 0.1889 33709TIP3 H172026 6.450 9.517 4.048 -0.8339 -2.2820 -1.3660 33709TIP3 H272027 6.398 9.657 4.025 1.8114 -1.1409 -0.7666 33710TIP3 OH272028 11.829 10.782 3.893 0.2341 -0.8037 -0.0821 33710TIP3 H172029 11.857 10.691 3.900 -1.6519 -1.3725 0.6117 33710TIP3 H272030 11.858 10.809 3.806 0.8504 -2.0604 -0.2855 33711TIP3 OH272031 5.091 11.240 2.447 0.4055 0.7873 -0.9130 33711TIP3 H172032 5.161 11.278 2.500 -0.5753 1.4516 -0.0627 33711TIP3 H272033 5.137 11.201 2.372 1.7728 0.1978 0.1892 33712TIP3 OH272034 0.757 4.478 11.552 0.0131 0.0765 -0.0833 33712TIP3 H172035 0.788 4.554 11.503 -0.1024 0.8104 0.9597 33712TIP3 H272036 0.717 4.422 11.485 -0.6595 1.3193 -0.7754 33713TIP3 OH272037 6.094 3.059 14.954 -0.2800 0.0294 -0.5032 33713TIP3 H172038 6.057 2.976 14.923 -0.4346 -0.8891 1.9468 33713TIP3 H272039 6.022 3.100 15.002 0.7585 -0.0501 1.1843 33714TIP3 OH272040 2.656 3.763 1.326 -0.4402 0.2262 0.1702 33714TIP3 H172041 2.608 3.701 1.270 -0.0377 -0.6200 0.7347 33714TIP3 H272042 2.693 3.708 1.396 0.0349 1.0935 0.6153 33715TIP3 OH272043 3.913 5.239 10.357 0.3143 0.4495 0.4624 33715TIP3 H172044 3.941 5.263 10.445 0.5995 0.7257 0.2968 33715TIP3 H272045 3.819 5.223 10.366 0.0789 1.7412 0.5695 33716TIP3 OH272046 10.920 8.788 11.933 0.6110 0.1111 0.2003 33716TIP3 H172047 10.951 8.873 11.899 0.9862 -0.3580 -0.6563 33716TIP3 H272048 10.909 8.803 12.026 0.1758 1.2603 -0.0150 33717TIP3 OH272049 3.772 7.485 0.209 0.4476 0.2370 -0.3521 33717TIP3 H172050 3.805 7.504 0.297 1.7767 1.0777 -0.9987 33717TIP3 H272051 3.850 7.485 0.154 -0.4454 0.4444 -1.6570 33718TIP3 OH272052 3.631 0.452 12.469 0.0832 -0.1897 0.5407 33718TIP3 H172053 3.621 0.357 12.481 0.7126 -0.2289 0.8041 33718TIP3 H272054 3.549 0.480 12.428 0.1940 -0.9682 -0.2337 33719TIP3 OH272055 7.866 11.859 12.212 0.2750 0.3251 0.1364 33719TIP3 H172056 7.948 11.841 12.166 -0.5456 0.5929 -1.5138 33719TIP3 H272057 7.832 11.773 12.236 -0.2340 0.0074 -1.5570 33720TIP3 OH272058 7.879 9.627 14.709 0.2173 0.0887 0.0717 33720TIP3 H172059 7.954 9.646 14.653 -0.1283 1.1581 -0.0578 33720TIP3 H272060 7.915 9.632 14.798 0.7863 -1.7055 -0.0233 33721TIP3 OH272061 6.207 11.417 1.857 -0.5802 -0.0229 -0.0804 33721TIP3 H172062 6.229 11.367 1.779 0.3728 0.1333 0.0776 33721TIP3 H272063 6.291 11.439 1.897 -1.0081 -2.6624 2.6784 33722TIP3 OH272064 10.074 11.719 0.687 -0.2926 -0.7215 0.4243 33722TIP3 H172065 10.084 11.625 0.697 1.8570 -0.4419 1.6126 33722TIP3 H272066 10.164 11.752 0.678 -0.9704 1.2376 0.2727 33723TIP3 OH272067 5.042 11.349 3.336 0.0014 0.1804 0.0176 33723TIP3 H172068 5.000 11.263 3.328 -0.5737 0.3850 0.6861 33723TIP3 H272069 5.108 11.350 3.267 -0.3908 -0.5655 -0.3866 33724TIP3 OH272070 9.632 11.315 9.076 -0.5746 0.5070 -0.0570 33724TIP3 H172071 9.601 11.318 8.986 -0.0064 -0.0428 -0.2806 33724TIP3 H272072 9.714 11.365 9.075 0.2300 -0.7820 -0.1872 33725TIP3 OH272073 11.807 11.566 14.739 1.1490 0.1487 0.6555 33725TIP3 H172074 11.743 11.515 14.690 -0.8928 1.4028 1.8593 33725TIP3 H272075 11.889 11.554 14.691 -0.4502 0.3637 -2.3926 33726TIP3 OH272076 5.183 1.536 8.923 -0.2353 -0.1607 -0.3158 33726TIP3 H172077 5.140 1.505 8.843 1.3640 -2.3574 -0.4284 33726TIP3 H272078 5.273 1.504 8.915 0.0157 -0.2503 2.2529 33727TIP3 OH272079 0.638 2.690 13.533 -0.9223 -0.3551 -0.3796 33727TIP3 H172080 0.573 2.698 13.462 -1.0420 -0.4684 -0.2814 33727TIP3 H272081 0.699 2.623 13.502 -0.9312 -0.3508 -0.4069 33728TIP3 OH272082 3.759 0.044 5.922 0.1237 -0.0429 0.0072 33728TIP3 H172083 3.825 0.055 5.854 0.4819 0.1350 0.3789 33728TIP3 H272084 3.683 0.009 5.876 0.3295 0.1675 -0.4999 33729TIP3 OH272085 11.975 11.203 14.769 -0.3693 0.0103 -0.2628 33729TIP3 H172086 11.963 11.108 14.768 -0.4717 0.0239 -0.5149 33729TIP3 H272087 11.923 11.233 14.843 1.1434 -0.3137 0.9729 33730TIP3 OH272088 1.417 2.062 2.713 0.0016 0.7400 0.3522 33730TIP3 H172089 1.365 2.006 2.771 0.8728 0.5783 1.0122 33730TIP3 H272090 1.434 2.008 2.636 -1.2691 0.9973 -0.1193 33731TIP3 OH272091 6.445 12.105 13.278 -0.4456 -0.1134 -0.8322 33731TIP3 H172092 6.520 12.075 13.226 2.0706 2.1458 1.2334 33731TIP3 H272093 6.433 0.073 13.253 -2.1209 -0.2304 -0.5968 33732TIP3 OH272094 0.273 6.282 14.148 -0.1433 -0.0162 0.0384 33732TIP3 H172095 0.314 6.341 14.210 0.2076 1.8314 -1.8437 33732TIP3 H272096 0.188 6.321 14.130 -0.1986 -0.4643 -0.7174 33733TIP3 OH272097 1.823 1.299 14.915 0.0991 -0.0527 0.0604 33733TIP3 H172098 1.856 1.348 14.839 1.6847 0.9453 1.3210 33733TIP3 H272099 1.782 1.221 14.877 1.7228 -0.0958 -1.7980 33734TIP3 OH272100 8.197 9.279 2.376 -0.2020 -0.0969 -0.0263 33734TIP3 H172101 8.268 9.309 2.434 -0.6898 0.2814 0.3896 33734TIP3 H272102 8.220 9.314 2.290 0.2749 -0.2374 0.0406 33735TIP3 OH272103 0.034 3.488 4.067 0.6324 -0.3814 -0.1485 33735TIP3 H172104 0.031 3.504 4.161 2.8211 -0.7635 0.0297 33735TIP3 H272105 0.080 3.563 4.031 -0.7863 0.1082 -1.0525 33736TIP3 OH272106 9.647 10.285 14.564 -0.4546 -0.6881 -0.5892 33736TIP3 H172107 9.643 10.352 14.633 -2.6458 -1.9576 0.6575 33736TIP3 H272108 9.736 10.290 14.530 0.7957 -0.0870 2.4580 33737TIP3 OH272109 2.876 8.887 2.559 -0.6684 0.1816 0.0104 33737TIP3 H172110 2.848 8.796 2.570 -0.1472 -0.0577 -0.5791 33737TIP3 H272111 2.969 8.881 2.539 -0.4380 0.8959 0.7845 33738TIP3 OH272112 11.476 1.460 3.250 -0.0487 -0.2800 0.0404 33738TIP3 H172113 11.474 1.496 3.161 1.4023 -0.8036 -0.2231 33738TIP3 H272114 11.413 1.514 3.298 -0.3703 0.4441 -1.1375 33739TIP3 OH272115 5.542 9.897 10.976 -0.1203 -0.0983 -0.6948 33739TIP3 H172116 5.471 9.855 11.025 1.2621 -0.9627 0.6388 33739TIP3 H272117 5.539 9.989 11.003 -0.5904 -0.1749 -0.4829 33740TIP3 OH272118 2.490 0.008 2.325 0.0290 -0.2797 0.2631 33740TIP3 H172119 2.455 0.094 2.350 2.7260 1.0049 -0.0075 33740TIP3 H272120 2.489 12.081 2.407 -1.3756 0.0572 0.4781 33741TIP3 OH272121 11.287 1.334 13.032 -0.2244 -0.4662 0.0066 33741TIP3 H172122 11.252 1.267 12.974 1.3697 -1.4552 0.1282 33741TIP3 H272123 11.210 1.383 13.062 -1.5094 -2.6773 0.4925 33742TIP3 OH272124 6.714 2.144 3.665 0.3064 0.2184 0.0521 33742TIP3 H172125 6.673 2.062 3.693 1.2957 -0.3904 -0.2432 33742TIP3 H272126 6.654 2.180 3.600 -0.2139 -0.1809 0.3000 33743TIP3 OH272127 9.897 0.043 0.733 -0.2088 -0.1345 0.4470 33743TIP3 H172128 9.815 12.118 0.718 0.6251 -1.1220 -1.1561 33743TIP3 H272129 9.933 0.005 0.813 -1.4315 0.5209 1.3502 33744TIP3 OH272130 2.301 2.564 10.236 0.3136 -0.2206 -0.2517 33744TIP3 H172131 2.266 2.638 10.286 0.3930 -0.8981 0.8373 33744TIP3 H272132 2.388 2.593 10.210 -0.0303 0.4486 -0.6984 33745TIP3 OH272133 2.018 9.017 12.623 0.3008 0.2017 -0.1359 33745TIP3 H172134 1.998 9.092 12.680 0.3544 -0.0306 0.1937 33745TIP3 H272135 2.088 8.971 12.669 0.2474 -0.0677 -0.3244 33746TIP3 OH272136 0.929 6.888 14.400 -0.6781 0.6974 -0.3066 33746TIP3 H172137 0.920 6.928 14.314 -0.1882 0.2325 -0.5881 33746TIP3 H272138 0.946 6.961 14.460 -0.2637 0.9543 -0.7309 33747TIP3 OH272139 7.133 5.661 15.452 0.3258 -0.2617 -1.2004 33747TIP3 H172140 7.114 5.752 0.012 -0.9120 -0.5087 -1.2098 33747TIP3 H272141 7.095 5.647 15.365 -0.2816 -1.0309 -0.8213 33748TIP3 OH272142 5.745 4.332 1.729 -0.4964 0.1344 -0.1197 33748TIP3 H172143 5.756 4.366 1.640 0.5854 0.1174 -0.0136 33748TIP3 H272144 5.707 4.245 1.717 -0.5057 0.1978 -0.5596 33749TIP3 OH272145 2.316 10.782 12.638 -0.1175 -0.0963 0.4481 33749TIP3 H172146 2.352 10.842 12.703 0.3328 1.3707 -1.0812 33749TIP3 H272147 2.263 10.837 12.581 0.1490 -1.1719 -0.8921 33750TIP3 OH272148 7.867 1.775 11.088 0.0861 -0.4881 0.2700 33750TIP3 H172149 7.861 1.703 11.025 -2.6995 -1.6589 1.6702 33750TIP3 H272150 7.869 1.732 11.173 1.5540 1.0886 1.0715 33751TIP3 OH272151 9.299 10.645 12.700 0.1092 0.1955 -0.4852 33751TIP3 H172152 9.287 10.663 12.793 -0.6833 -0.4290 -0.4572 33751TIP3 H272153 9.273 10.726 12.657 -1.8516 -0.2736 -0.2732 33752TIP3 OH272154 2.993 11.769 15.107 0.1085 -0.4268 0.1550 33752TIP3 H172155 2.963 11.789 15.196 -1.6770 1.5979 -0.8110 33752TIP3 H272156 2.918 11.725 15.066 0.4451 -0.1963 -0.7262 33753TIP3 OH272157 6.243 3.487 11.092 -0.4440 0.0816 -0.0553 33753TIP3 H172158 6.211 3.404 11.057 -2.6902 -0.1014 2.1450 33753TIP3 H272159 6.177 3.551 11.065 -1.0672 0.3062 1.8349 33754TIP3 OH272160 0.946 0.393 3.222 -0.4072 0.0425 -0.2379 33754TIP3 H172161 0.998 0.473 3.220 -0.6126 0.1798 -0.1590 33754TIP3 H272162 1.005 0.325 3.190 -0.2196 0.2187 -0.2693 33755TIP3 OH272163 8.719 5.299 14.079 0.5293 0.2865 -0.1942 33755TIP3 H172164 8.664 5.367 14.039 -2.2596 -0.5023 1.9916 33755TIP3 H272165 8.756 5.341 14.157 -1.7395 -0.7302 1.5382 33756TIP3 OH272166 4.643 12.046 14.464 0.6298 0.7277 0.0339 33756TIP3 H172167 4.631 12.024 14.372 1.3821 1.2557 -0.1992 33756TIP3 H272168 4.567 12.100 14.486 -0.5463 -0.9449 0.2580 33757TIP3 OH272169 4.146 10.394 4.495 -0.2942 -0.4852 0.4195 33757TIP3 H172170 4.080 10.325 4.484 -2.4193 1.6927 -1.3940 33757TIP3 H272171 4.101 10.462 4.545 0.6384 0.9776 -0.6711 33758TIP3 OH272172 3.817 2.234 10.864 -0.1023 0.1707 0.3966 33758TIP3 H172173 3.857 2.147 10.860 0.3569 0.4206 -0.8036 33758TIP3 H272174 3.859 2.275 10.940 2.1969 0.5139 -0.9580 33759TIP3 OH272175 10.572 8.752 15.381 -0.1847 0.9252 -0.0628 33759TIP3 H172176 10.499 8.812 15.395 0.1358 1.2922 0.0500 33759TIP3 H272177 10.649 8.798 15.416 0.0270 0.3525 0.2529 33760TIP3 OH272178 3.907 0.359 10.418 -0.6549 0.4486 0.2180 33760TIP3 H172179 3.928 0.447 10.385 -0.5033 1.2473 2.3313 33760TIP3 H272180 3.956 0.351 10.500 0.0813 -2.0062 -0.3748 33761TIP3 OH272181 4.150 8.871 11.112 -0.3237 0.1855 0.4919 33761TIP3 H172182 4.148 8.835 11.023 -1.4733 -1.5642 1.1706 33761TIP3 H272183 4.231 8.836 11.150 1.5606 3.0234 -0.5935 33762TIP3 OH272184 1.447 5.144 3.950 -0.1098 -0.6597 0.1274 33762TIP3 H172185 1.411 5.075 3.894 0.2428 -0.5572 -0.2337 33762TIP3 H272186 1.371 5.199 3.972 -0.2524 -0.6907 -0.2712 33763TIP3 OH272187 11.896 8.513 9.842 0.1622 0.2068 -0.1688 33763TIP3 H172188 11.924 8.603 9.823 1.9627 -0.0588 0.9872 33763TIP3 H272189 11.837 8.491 9.770 -0.3564 2.3062 -0.4642 33764TIP3 OH272190 6.826 10.565 10.158 0.0097 -0.0293 -0.2601 33764TIP3 H172191 6.801 10.504 10.228 0.9793 0.3941 0.4740 33764TIP3 H272192 6.914 10.594 10.181 0.5772 -0.3022 -1.9792 33765TIP3 OH272193 5.034 3.252 0.592 -0.3716 -0.1816 0.0919 33765TIP3 H172194 5.119 3.280 0.625 0.0479 -1.9704 0.6295 33765TIP3 H272195 5.047 3.241 0.497 0.2697 -1.2620 0.2853 33766TIP3 OH272196 11.710 8.975 1.212 -0.1453 0.2392 -0.0641 33766TIP3 H172197 11.744 8.915 1.145 0.2062 0.6158 -0.2261 33766TIP3 H272198 11.616 8.978 1.196 -0.0041 0.7327 -0.8822 33767TIP3 OH272199 2.840 6.434 10.913 -0.3913 -0.3798 -0.0660 33767TIP3 H172200 2.847 6.377 10.836 1.3506 -2.4803 1.5084 33767TIP3 H272201 2.918 6.414 10.964 -0.0113 3.0765 0.9120 33768TIP3 OH272202 0.260 6.976 14.956 -0.0408 -0.0364 0.0878 33768TIP3 H172203 0.239 7.013 14.870 -1.1038 -1.3257 -0.2427 33768TIP3 H272204 0.209 7.028 15.018 1.7094 1.7333 0.1251 33769TIP3 OH272205 8.904 0.772 14.655 -0.2235 -0.0879 0.0107 33769TIP3 H172206 8.916 0.809 14.743 1.1991 1.3407 -0.7438 33769TIP3 H272207 8.938 0.839 14.596 -1.0327 -1.0828 -1.6482 33770TIP3 OH272208 10.809 10.902 13.182 0.6388 0.2645 0.1994 33770TIP3 H172209 10.776 10.813 13.196 -1.2626 1.1307 1.6819 33770TIP3 H272210 10.869 10.918 13.256 1.0192 0.2089 -0.0943 33771TIP3 OH272211 6.750 4.708 3.751 -0.3637 -0.2630 0.1095 33771TIP3 H172212 6.685 4.751 3.807 -0.0240 -1.7784 1.7551 33771TIP3 H272213 6.813 4.777 3.730 -0.5126 0.3592 1.6015 33772TIP3 OH272214 7.306 2.894 3.964 0.2452 -0.3021 -0.0141 33772TIP3 H172215 7.359 2.945 4.026 1.0027 -0.7829 -0.2545 33772TIP3 H272216 7.332 2.928 3.878 0.4611 -0.8144 -0.1541 33773TIP3 OH272217 6.075 1.593 13.648 -0.2851 0.7700 0.0755 33773TIP3 H172218 6.089 1.682 13.614 0.3051 0.9467 0.7522 33773TIP3 H272219 6.161 1.551 13.643 -0.3765 0.5215 0.5531 33774TIP3 OH272220 6.475 10.649 14.872 0.7243 0.1740 0.1123 33774TIP3 H172221 6.393 10.599 14.871 0.5602 0.4526 -1.1657 33774TIP3 H272222 6.454 10.731 14.827 1.9475 -0.1587 -1.1271 33775TIP3 OH272223 6.833 5.607 4.456 -0.2102 0.4272 -0.6220 33775TIP3 H172224 6.914 5.641 4.494 -0.9736 0.9110 0.6295 33775TIP3 H272225 6.835 5.637 4.365 0.5161 1.3430 -0.3213 33776TIP3 OH272226 2.567 4.993 0.316 -0.2526 -0.1942 -0.0974 33776TIP3 H172227 2.609 5.001 0.402 -1.1535 0.2969 0.3065 33776TIP3 H272228 2.640 4.979 0.256 0.4146 -0.3100 0.7087 33777TIP3 OH272229 9.500 1.911 10.644 -0.1447 0.1051 -0.0334 33777TIP3 H172230 9.497 1.822 10.609 -0.3286 0.0091 0.2242 33777TIP3 H272231 9.410 1.942 10.636 0.0069 0.4353 -0.5450 33778TIP3 OH272232 5.473 3.087 10.293 0.2139 -0.2804 0.2995 33778TIP3 H172233 5.412 3.041 10.351 -0.3520 0.8172 0.5906 33778TIP3 H272234 5.541 3.121 10.351 1.8669 -2.5769 -0.1552 33779TIP3 OH272235 6.574 4.356 11.009 0.1477 0.8073 0.1272 33779TIP3 H172236 6.602 4.448 11.010 -3.9380 2.3007 -0.6992 33779TIP3 H272237 6.605 4.323 10.925 1.6263 1.3983 0.4045 33780TIP3 OH272238 11.560 10.280 2.721 0.3352 0.2463 -0.3326 33780TIP3 H172239 11.546 10.244 2.809 1.3597 0.9260 0.1267 33780TIP3 H272240 11.641 10.239 2.691 -0.4682 -0.6570 -1.3419 33781TIP3 OH272241 8.708 10.209 11.961 0.1096 -0.3838 0.2755 33781TIP3 H172242 8.620 10.228 11.930 0.5251 -0.7557 -1.2130 33781TIP3 H272243 8.766 10.256 11.901 0.9312 0.2695 1.5374 33782TIP3 OH272244 4.666 9.722 2.538 0.0499 0.1670 -0.0843 33782TIP3 H172245 4.642 9.685 2.454 2.3774 -1.0593 -0.2889 33782TIP3 H272246 4.623 9.808 2.540 -1.4861 -0.5125 -1.7115 33783TIP3 OH272247 9.536 3.145 3.951 0.4045 -0.1014 0.3265 33783TIP3 H172248 9.466 3.086 3.922 -0.1848 -0.1504 1.7828 33783TIP3 H272249 9.581 3.170 3.870 -1.7199 0.4787 -0.7524 33784TIP3 OH272250 7.676 12.103 2.408 0.5087 -0.6133 -0.1573 33784TIP3 H172251 7.769 12.082 2.418 0.7347 0.5094 0.1334 33784TIP3 H272252 7.651 12.063 2.324 1.0937 -1.4405 0.0561 33785TIP3 OH272253 0.877 11.320 3.972 -0.2485 -0.6302 0.2925 33785TIP3 H172254 0.799 11.310 3.917 -0.9343 -2.2069 1.4896 33785TIP3 H272255 0.919 11.234 3.970 0.2780 -0.4107 1.3943 33786TIP3 OH272256 8.505 1.756 12.255 -0.5650 -0.2111 0.6220 33786TIP3 H172257 8.562 1.748 12.331 -1.4283 0.0145 1.3207 33786TIP3 H272258 8.489 1.666 12.226 1.5775 -0.2142 -0.7175 33787TIP3 OH272259 0.522 8.790 14.016 -0.9081 0.7465 0.4019 33787TIP3 H172260 0.484 8.806 14.102 -3.9380 0.6301 -0.7899 33787TIP3 H272261 0.454 8.819 13.954 0.6363 -0.3167 -1.9384 33788TIP3 OH272262 3.950 2.198 11.289 0.5347 -0.0760 0.4172 33788TIP3 H172263 3.881 2.132 11.296 -0.6984 0.8340 -1.7513 33788TIP3 H272264 4.025 2.161 11.335 -0.7569 -2.0523 1.0400 33789TIP3 OH272265 5.894 6.508 12.062 -0.5351 0.0399 0.1943 33789TIP3 H172266 5.803 6.506 12.092 0.2360 -2.3272 2.8127 33789TIP3 H272267 5.943 6.542 12.137 0.8469 0.6664 -0.9504 33790TIP3 OH272268 3.106 9.488 3.810 0.1411 0.1824 -0.0720 33790TIP3 H172269 3.119 9.465 3.902 3.0380 0.4713 -0.3191 33790TIP3 H272270 3.039 9.556 3.812 -1.3730 -1.2479 1.5685 33791TIP3 OH272271 1.578 0.913 10.477 0.2851 -0.5901 -0.0266 33791TIP3 H172272 1.540 0.991 10.437 -1.3816 -1.2086 0.2730 33791TIP3 H272273 1.578 0.847 10.407 1.8618 -0.3050 -0.3345 33792TIP3 OH272274 0.538 10.129 3.157 0.5931 0.1387 -0.3053 33792TIP3 H172275 0.585 10.130 3.074 -0.0339 -0.1340 -0.6625 33792TIP3 H272276 0.469 10.064 3.146 1.0942 -0.6136 0.7602 33793TIP3 OH272277 4.738 4.054 3.597 -0.0011 -0.2773 -0.5192 33793TIP3 H172278 4.668 4.064 3.532 0.4197 0.5949 -0.8506 33793TIP3 H272279 4.715 3.974 3.644 0.7705 -2.1229 -3.0739 33794TIP3 OH272280 7.208 4.758 2.717 -0.6808 -0.2966 0.1991 33794TIP3 H172281 7.247 4.759 2.629 -1.0060 -0.3852 0.0514 33794TIP3 H272282 7.183 4.849 2.733 -1.1047 -0.3664 -0.0248 33795TIP3 OH272283 7.341 4.891 5.547 -0.1936 -0.3051 0.3125 33795TIP3 H172284 7.326 4.797 5.541 -1.0076 -0.0823 -1.7842 33795TIP3 H272285 7.269 4.930 5.498 0.6334 1.3786 0.3710 33796TIP3 OH272286 3.518 7.578 12.612 0.3264 0.2851 0.2013 33796TIP3 H172287 3.476 7.661 12.589 0.5754 0.6392 0.9989 33796TIP3 H272288 3.457 7.511 12.580 -0.5544 0.7835 0.7682 33797TIP3 OH272289 5.302 10.582 15.315 -0.0829 -0.1007 -0.3486 33797TIP3 H172290 5.340 10.494 15.316 -0.4225 -0.2490 -0.2880 33797TIP3 H272291 5.259 10.590 15.400 -0.4243 -0.0400 -0.5286 33798TIP3 OH272292 6.106 0.665 13.728 0.5896 -0.1171 0.2053 33798TIP3 H172293 6.040 0.598 13.708 0.2550 0.0993 0.5714 33798TIP3 H272294 6.130 0.650 13.819 0.8896 -0.0561 0.1390 33799TIP3 OH272295 4.439 4.455 4.195 0.4230 0.4231 0.1854 33799TIP3 H172296 4.398 4.502 4.122 0.0684 0.2116 0.2437 33799TIP3 H272297 4.461 4.369 4.159 0.8165 0.5361 0.1554 33800TIP3 OH272298 10.142 5.702 2.146 -0.5596 0.5541 0.4731 33800TIP3 H172299 10.197 5.776 2.121 -2.2233 2.0515 0.9999 33800TIP3 H272300 10.169 5.680 2.235 1.2525 -0.8117 -0.3506 33801TIP3 OH272301 5.167 6.829 15.288 0.1180 0.4094 0.2883 33801TIP3 H172302 5.145 6.899 15.227 -1.0409 1.0518 1.3928 33801TIP3 H272303 5.086 6.777 15.295 0.8488 -0.8617 -0.2386 33802TIP3 OH272304 8.335 7.734 11.723 -0.4324 -0.2505 -0.6329 33802TIP3 H172305 8.316 7.651 11.766 -1.2059 -0.4144 -1.2685 33802TIP3 H272306 8.275 7.736 11.648 1.4013 -0.3369 -2.1682 33803TIP3 OH272307 7.838 8.191 14.467 0.0691 0.0468 0.0399 33803TIP3 H172308 7.765 8.196 14.529 -0.6063 0.2386 -0.7553 33803TIP3 H272309 7.858 8.283 14.446 2.3139 0.1879 2.2322 33804TIP3 OH272310 2.488 5.440 15.305 -0.4376 0.4606 0.0842 33804TIP3 H172311 2.577 5.467 15.325 0.5827 0.3133 -3.5447 33804TIP3 H272312 2.487 5.346 15.321 1.1751 -0.1626 -2.6853 33805TIP3 OH272313 11.170 4.024 13.068 -0.1771 -0.5708 -0.6098 33805TIP3 H172314 11.144 3.938 13.035 0.0764 -0.3467 -1.4229 33805TIP3 H272315 11.265 4.025 13.060 -0.2159 -0.0341 -1.0823 33806TIP3 OH272316 1.315 1.015 2.999 0.0547 -0.2359 -0.5140 33806TIP3 H172317 1.228 0.974 2.999 -0.1168 -0.0741 2.3502 33806TIP3 H272318 1.316 1.067 3.079 2.8441 -0.3204 -0.4171 33807TIP3 OH272319 10.657 5.708 10.528 -0.4386 -0.2472 0.0261 33807TIP3 H172320 10.627 5.764 10.599 -1.3820 -0.6544 -0.0363 33807TIP3 H272321 10.619 5.622 10.547 0.6794 -0.7750 -0.0799 33808TIP3 OH272322 3.708 0.606 9.925 -0.2905 0.4538 -0.0563 33808TIP3 H172323 3.630 0.655 9.951 -0.3192 0.2270 0.2930 33808TIP3 H272324 3.681 0.514 9.930 0.4395 0.2918 1.5905 33809TIP3 OH272325 5.974 10.386 12.046 -0.0055 0.1514 -0.4707 33809TIP3 H172326 6.062 10.363 12.018 -0.0248 -0.7706 0.1753 33809TIP3 H272327 5.950 10.462 11.992 0.4639 -0.7131 -1.9338 33810TIP3 OH272328 4.741 8.497 0.551 0.4236 -0.2383 0.1048 33810TIP3 H172329 4.664 8.465 0.505 -0.4469 1.6223 0.1706 33810TIP3 H272330 4.763 8.427 0.613 -2.1640 -0.2396 1.1578 33811TIP3 OH272331 5.932 3.561 1.832 -0.1016 -0.1456 -0.7021 33811TIP3 H172332 5.961 3.552 1.923 -0.5901 -1.1690 -0.6412 33811TIP3 H272333 5.986 3.500 1.783 0.9072 1.1687 -1.2952 33812TIP3 OH272334 10.577 8.713 14.728 0.6032 0.1883 -0.4046 33812TIP3 H172335 10.556 8.794 14.681 1.2452 0.7989 0.3406 33812TIP3 H272336 10.618 8.657 14.661 -1.2821 -0.1779 -1.3211 33813TIP3 OH272337 3.139 6.186 14.808 0.0697 -0.3922 -0.1099 33813TIP3 H172338 3.172 6.257 14.752 -0.6893 -0.6352 -0.8802 33813TIP3 H272339 3.144 6.108 14.753 -0.9309 -0.5910 0.0716 33814TIP3 OH272340 4.905 7.479 13.536 -0.4782 -0.0878 0.5214 33814TIP3 H172341 4.915 7.388 13.565 0.0148 -0.6946 -1.3821 33814TIP3 H272342 4.825 7.478 13.483 1.4127 -0.3584 -2.5908 33815TIP3 OH272343 5.065 11.557 1.538 0.1188 0.1076 -0.4152 33815TIP3 H172344 4.974 11.588 1.533 -0.8826 -2.3168 0.9840 33815TIP3 H272345 5.070 11.486 1.475 0.9800 0.0845 -0.3251 33816TIP3 OH272346 3.838 10.412 5.488 -0.1935 0.6055 0.7384 33816TIP3 H172347 3.812 10.335 5.539 -1.8199 0.6980 0.1087 33816TIP3 H272348 3.756 10.451 5.460 0.5498 3.2465 1.9776 33817TIP3 OH272349 0.406 7.744 4.621 0.4785 0.1260 0.3674 33817TIP3 H172350 0.485 7.718 4.670 0.8563 -3.2656 -1.7238 33817TIP3 H272351 0.428 7.725 4.530 -1.5654 2.5440 -0.7198 33818TIP3 OH272352 11.849 8.997 1.794 0.3711 -0.3302 0.4868 33818TIP3 H172353 11.760 8.994 1.829 0.0133 1.1533 -0.2082 33818TIP3 H272354 11.886 9.079 1.829 0.5824 0.3341 -1.1693 33819TIP3 OH272355 5.569 11.699 1.983 0.2739 0.2945 0.2924 33819TIP3 H172356 5.586 11.609 1.955 1.3140 0.5510 0.0836 33819TIP3 H272357 5.648 11.725 2.031 0.2113 1.2829 -0.1202 33820TIP3 OH272358 1.282 6.842 0.591 0.5101 0.1434 -0.0479 33820TIP3 H172359 1.372 6.820 0.567 0.9013 -1.5071 2.5725 33820TIP3 H272360 1.249 6.764 0.635 -2.1489 0.8103 -0.6785 33821TIP3 OH272361 1.146 0.335 10.731 -0.5197 0.7225 -0.3642 33821TIP3 H172362 1.200 0.278 10.677 0.4093 -1.6627 2.7699 33821TIP3 H272363 1.206 0.402 10.764 -0.5771 0.8616 -0.5404 33822TIP3 OH272364 1.387 2.764 12.286 0.2040 -0.0728 0.3863 33822TIP3 H172365 1.474 2.747 12.323 -0.0347 1.4874 1.7717 33822TIP3 H272366 1.401 2.833 12.221 0.0021 0.1853 0.6158 33823TIP3 OH272367 6.798 0.593 2.319 0.4697 0.6936 -0.4252 33823TIP3 H172368 6.858 0.655 2.360 0.4316 0.0641 0.6456 33823TIP3 H272369 6.845 0.509 2.320 -0.1394 0.3428 -0.2084 33824TIP3 OH272370 9.783 4.279 11.179 0.2582 -0.1364 -0.2113 33824TIP3 H172371 9.839 4.258 11.104 0.6356 -0.5691 0.1885 33824TIP3 H272372 9.827 4.240 11.254 -0.1061 0.3205 0.2475 33825TIP3 OH272373 5.783 2.259 3.698 -0.0914 -0.3391 0.4779 33825TIP3 H172374 5.781 2.226 3.788 0.5411 -1.8373 -0.0117 33825TIP3 H272375 5.871 2.238 3.667 -0.2402 0.3323 -0.4370 33826TIP3 OH272376 0.049 2.837 5.450 0.5476 0.4282 0.0590 33826TIP3 H172377 0.069 2.829 5.357 -1.4998 4.8704 -1.0309 33826TIP3 H272378 12.078 2.830 5.455 0.6159 0.2229 1.8479 33827TIP3 OH272379 3.787 8.145 1.768 0.3760 0.1396 -0.5921 33827TIP3 H172380 3.807 8.223 1.820 0.9656 0.3326 -1.0982 33827TIP3 H272381 3.694 8.155 1.746 -0.1729 -0.4337 1.2236 33828TIP3 OH272382 10.209 8.071 1.161 -0.5657 0.9436 -0.6305 33828TIP3 H172383 10.213 8.164 1.140 0.9802 0.4746 -2.7006 33828TIP3 H272384 10.277 8.058 1.227 0.7436 0.9470 -1.9371 33829TIP3 OH272385 3.598 9.115 1.931 -0.1367 0.5694 -0.0781 33829TIP3 H172386 3.624 9.203 1.958 2.1980 -0.1659 0.2355 33829TIP3 H272387 3.646 9.099 1.851 0.0011 -0.6801 0.2333 33830TIP3 OH272388 8.157 2.688 4.744 -0.2511 -0.1199 -0.1721 33830TIP3 H172389 8.180 2.620 4.808 0.6203 -1.8902 -2.2336 33830TIP3 H272390 8.064 2.673 4.726 -0.2546 -0.2600 -0.0387 33831TIP3 OH272391 10.344 9.355 6.062 0.2402 -0.1579 0.1307 33831TIP3 H172392 10.334 9.439 6.019 -0.5291 -1.4311 -2.3338 33831TIP3 H272393 10.438 9.344 6.072 0.3290 1.6571 2.0513 33832TIP3 OH272394 10.550 9.216 12.661 0.6577 -0.1470 0.7160 33832TIP3 H172395 10.560 9.122 12.676 0.9692 -0.5647 -1.7913 33832TIP3 H272396 10.533 9.251 12.748 0.5003 -2.5100 1.7328 33833TIP3 OH272397 10.754 9.073 1.745 0.3228 -0.1472 -0.6186 33833TIP3 H172398 10.704 9.039 1.671 0.4016 -0.8046 -0.3689 33833TIP3 H272399 10.695 9.136 1.786 -0.4584 -1.1964 -0.0970 33834TIP3 OH272400 6.628 4.775 9.595 0.0346 -0.0753 -0.2461 33834TIP3 H172401 6.551 4.723 9.619 0.7838 -0.7032 0.8901 33834TIP3 H272402 6.651 4.743 9.508 -0.0119 -1.0724 0.0921 33835TIP3 OH272403 4.601 10.217 4.338 0.0074 0.5173 -0.6012 33835TIP3 H172404 4.635 10.192 4.252 -0.0761 1.3998 -0.9044 33835TIP3 H272405 4.540 10.288 4.320 1.1051 1.7479 0.2913 33836TIP3 OH272406 11.566 6.117 4.738 -0.0719 -0.2829 -0.2659 33836TIP3 H172407 11.477 6.148 4.725 0.3880 1.0530 -0.4021 33836TIP3 H272408 11.602 6.176 4.804 0.3993 -1.4577 0.5611 33837TIP3 OH272409 3.302 11.636 12.851 -0.1361 -0.2475 0.1017 33837TIP3 H172410 3.328 11.642 12.760 -1.2820 -0.8127 -0.2960 33837TIP3 H272411 3.369 11.684 12.900 0.9317 -0.6341 -0.9492 33838TIP3 OH272412 4.116 4.908 10.881 0.1731 -0.2473 -0.3606 33838TIP3 H172413 4.027 4.941 10.884 -0.2382 -1.2294 -1.0606 33838TIP3 H272414 4.164 4.974 10.831 -0.4878 -0.3846 -1.1992 33839TIP3 OH272415 6.639 0.337 15.325 -0.1253 0.5493 0.2224 33839TIP3 H172416 6.704 0.336 15.396 -0.1232 -1.3426 0.2521 33839TIP3 H272417 6.609 0.427 15.322 1.1147 1.0561 1.4934 33840TIP3 OH272418 4.559 0.339 12.083 0.3115 -0.0452 0.3169 33840TIP3 H172419 4.537 0.285 12.007 -2.4847 0.0263 0.9806 33840TIP3 H272420 4.549 0.280 12.158 -1.2037 0.9312 0.9251 33841TIP3 OH272421 8.382 9.513 5.050 -0.5170 0.3127 -0.6500 33841TIP3 H172422 8.339 9.433 5.020 -1.6880 -0.4398 2.5938 33841TIP3 H272423 8.468 9.483 5.081 -0.6106 0.4815 -0.2287 33842TIP3 OH272424 8.980 2.089 0.025 -0.3748 0.5529 -0.5892 33842TIP3 H172425 9.034 2.025 15.442 -1.7841 -2.6321 1.9213 33842TIP3 H272426 9.042 2.146 0.071 0.8871 -0.3071 -1.1878 33843TIP3 OH272427 10.680 7.389 9.536 0.7834 -0.4955 0.2202 33843TIP3 H172428 10.619 7.366 9.606 0.0831 -0.7313 -0.4586 33843TIP3 H272429 10.696 7.483 9.549 2.7394 -1.0084 2.2805 33844TIP3 OH272430 11.006 7.470 3.118 0.1313 -0.0678 0.6662 33844TIP3 H172431 10.918 7.439 3.097 -0.0771 -0.3255 1.8732 33844TIP3 H272432 10.997 7.565 3.128 0.0027 -0.0891 0.7473 33845TIP3 OH272433 9.435 3.952 14.794 -0.2166 -0.1918 0.5807 33845TIP3 H172434 9.523 3.980 14.819 0.4979 -1.7637 -0.0434 33845TIP3 H272435 9.436 3.857 14.804 -1.8268 -0.2533 0.4592 33846TIP3 OH272436 4.168 8.548 11.218 -0.0768 -0.7646 -0.4908 33846TIP3 H172437 4.221 8.608 11.166 -0.7662 -0.3338 -0.7159 33846TIP3 H272438 4.217 8.466 11.218 1.4208 0.0791 0.7254 33847TIP3 OH272439 8.603 12.111 14.167 0.4501 -0.2879 0.2509 33847TIP3 H172440 8.508 12.112 14.154 0.4659 -0.5154 0.1042 33847TIP3 H272441 8.639 12.094 14.080 0.6306 -0.0415 0.2775 33848TIP3 OH272442 6.495 7.000 13.133 -0.2104 -0.6392 0.4171 33848TIP3 H172443 6.557 6.981 13.062 -0.3335 -1.6015 0.5434 33848TIP3 H272444 6.435 6.925 13.132 -2.2463 0.8959 -0.6015 33849TIP3 OH272445 11.356 9.519 13.807 0.4351 0.2576 0.2985 33849TIP3 H172446 11.317 9.576 13.740 -0.7638 -0.8827 -0.0249 33849TIP3 H272447 11.328 9.557 13.890 -0.6397 -0.0092 0.0803 33850TIP3 OH272448 0.807 0.402 1.902 -0.2140 1.2149 -0.3045 33850TIP3 H172449 0.851 0.318 1.915 0.0183 1.3568 -0.1606 33850TIP3 H272450 0.878 0.464 1.888 -0.2202 1.8376 1.9929 33851TIP3 OH272451 7.313 3.949 14.957 0.2752 0.0769 0.0984 33851TIP3 H172452 7.282 4.013 15.021 -3.5401 0.1112 -1.5309 33851TIP3 H272453 7.303 3.865 15.002 0.4637 0.2861 0.5393 33852TIP3 OH272454 9.027 1.317 12.526 -0.2983 -0.4849 0.7040 33852TIP3 H172455 9.055 1.229 12.550 2.4527 0.5225 1.6420 33852TIP3 H272456 9.079 1.338 12.449 -2.5991 -0.4411 -0.9174 33853TIP3 OH272457 5.553 4.058 10.270 0.2145 -0.1157 -0.0110 33853TIP3 H172458 5.614 3.988 10.295 3.2243 2.3293 0.2247 33853TIP3 H272459 5.517 4.089 10.353 0.5574 -0.0218 0.1066 33854TIP3 OH272460 9.043 7.289 11.254 0.6064 -0.0668 0.3337 33854TIP3 H172461 9.074 7.266 11.342 1.1890 -0.7764 -0.0500 33854TIP3 H272462 8.989 7.215 11.227 -0.2825 0.5290 0.4220 33855TIP3 OH272463 2.641 1.138 9.746 0.0201 -0.3117 -0.1129 33855TIP3 H172464 2.727 1.176 9.729 -0.6691 0.5616 -1.8490 33855TIP3 H272465 2.579 1.208 9.725 -1.1529 -1.2497 0.1362 33856TIP3 OH272466 7.269 4.222 0.120 -0.2172 0.6962 -0.0765 33856TIP3 H172467 7.327 4.199 0.193 -0.3636 -0.7199 -0.3769 33856TIP3 H272468 7.328 4.254 0.052 -0.0960 2.2731 0.6998 33857TIP3 OH272469 4.101 6.693 0.792 0.0262 -0.7728 -0.0404 33857TIP3 H172470 4.084 6.787 0.799 -1.2150 -0.7912 -2.0111 33857TIP3 H272471 4.197 6.686 0.791 0.1671 0.2903 1.5318 33858TIP3 OH272472 9.640 10.971 0.294 -0.2237 0.4367 -1.0482 33858TIP3 H172473 9.571 10.981 0.360 1.4094 1.7621 0.5496 33858TIP3 H272474 9.615 10.892 0.245 -1.0850 -1.1643 1.7397 33859TIP3 OH272475 1.713 2.202 3.941 -0.5195 -0.5300 0.2588 33859TIP3 H172476 1.746 2.113 3.930 0.1558 -0.6732 2.8366 33859TIP3 H272477 1.629 2.191 3.986 -1.7437 0.0861 -1.7214 33860TIP3 OH272478 2.696 10.461 5.756 -0.0127 0.8519 0.8337 33860TIP3 H172479 2.634 10.473 5.828 0.0985 -0.3132 1.1388 33860TIP3 H272480 2.750 10.388 5.782 -1.1756 -0.8706 -1.2128 33861TIP3 OH272481 11.057 3.249 0.669 -0.1100 -0.4571 -0.2174 33861TIP3 H172482 11.150 3.247 0.645 0.1999 -0.0811 0.8982 33861TIP3 H272483 11.053 3.206 0.754 -0.6499 1.1878 0.6390 33862TIP3 OH272484 0.454 10.213 5.056 1.1803 -0.1125 0.1017 33862TIP3 H172485 0.427 10.180 5.142 -0.7529 0.3044 -0.3164 33862TIP3 H272486 0.501 10.140 5.016 -0.2868 -1.2735 0.4452 33863TIP3 OH272487 7.411 5.084 5.728 0.0045 -0.6366 -0.7159 33863TIP3 H172488 7.401 5.010 5.669 0.7657 -1.0207 -0.3713 33863TIP3 H272489 7.323 5.121 5.735 -0.2227 -0.9817 -1.5616 33864TIP3 OH272490 10.506 2.221 2.727 0.2988 -0.5093 -1.0735 33864TIP3 H172491 10.556 2.295 2.763 -1.3174 0.4887 -0.7840 33864TIP3 H272492 10.548 2.144 2.765 3.1243 0.0600 -2.7107 33865TIP3 OH272493 0.472 6.484 3.257 0.0686 0.0705 0.3091 33865TIP3 H172494 0.379 6.499 3.240 0.0199 0.0489 0.5561 33865TIP3 H272495 0.474 6.403 3.309 0.2468 -0.1088 0.0317 33866TIP3 OH272496 4.154 4.137 1.926 -0.0067 0.4233 0.6046 33866TIP3 H172497 4.187 4.052 1.897 -0.6926 0.1528 0.5964 33866TIP3 H272498 4.191 4.150 2.013 -1.4431 -0.7854 1.4317 33867TIP3 OH272499 8.711 7.745 12.806 0.5830 -0.1705 0.1212 33867TIP3 H172500 8.657 7.711 12.735 -0.3969 -0.3915 0.9558 33867TIP3 H272501 8.649 7.790 12.864 1.2778 -0.5064 1.1435 33868TIP3 OH272502 10.300 8.892 5.981 -0.1258 -0.4399 -0.1388 33868TIP3 H172503 10.346 8.814 5.950 -0.4997 -0.5669 -0.3894 33868TIP3 H272504 10.342 8.914 6.064 0.7062 -0.2694 -0.5874 33869TIP3 OH272505 9.878 11.130 12.981 0.1674 -0.5957 -0.6618 33869TIP3 H172506 9.883 11.175 12.896 0.3858 -0.0161 -0.3457 33869TIP3 H272507 9.807 11.174 13.027 -0.0598 -1.0206 -0.6032 33870TIP3 OH272508 7.678 0.979 12.432 0.1817 0.6790 -0.0354 33870TIP3 H172509 7.679 1.062 12.479 0.6099 -0.4161 2.0204 33870TIP3 H272510 7.618 0.993 12.360 -1.0398 2.2741 1.2097 33871TIP3 OH272511 7.126 1.443 2.193 0.2608 0.0946 0.1363 33871TIP3 H172512 7.068 1.375 2.229 -0.9673 0.8658 -0.3128 33871TIP3 H272513 7.168 1.482 2.270 -0.4816 0.0910 0.5533 33872TIP3 OH272514 5.927 11.664 4.471 0.2185 -0.4038 -0.3153 33872TIP3 H172515 5.912 11.758 4.486 2.0019 -0.4838 2.7702 33872TIP3 H272516 6.021 11.653 4.479 -0.0795 -2.6643 1.2148 33873TIP3 OH272517 9.793 8.945 3.759 -0.3419 0.0593 -0.4729 33873TIP3 H172518 9.769 8.953 3.667 -1.3637 -3.2817 -0.6073 33873TIP3 H272519 9.880 8.986 3.764 -0.7382 1.3461 -2.6175 33874TIP3 OH272520 1.000 8.102 5.605 -0.5665 -0.0851 0.0245 33874TIP3 H172521 0.950 8.171 5.562 0.7450 1.3521 0.6770 33874TIP3 H272522 1.079 8.093 5.552 -0.5038 -0.7225 0.2221 33875TIP3 OH272523 11.667 0.700 2.835 0.0523 0.4030 -0.2162 33875TIP3 H172524 11.654 0.795 2.831 -2.4689 0.0787 -2.7075 33875TIP3 H272525 11.754 0.690 2.874 -0.6170 3.5942 2.5499 33876TIP3 OH272526 8.829 11.429 4.633 -0.0038 -0.5689 0.2652 33876TIP3 H172527 8.755 11.472 4.591 -0.1449 -0.1402 0.9408 33876TIP3 H272528 8.847 11.481 4.711 0.7773 -0.8818 0.3084 33877TIP3 OH272529 2.300 6.690 14.077 -0.9232 -0.1230 -0.2380 33877TIP3 H172530 2.327 6.622 14.138 4.0321 2.0821 0.5015 33877TIP3 H272531 2.285 6.644 13.994 1.1915 -2.2804 0.4640 33878TIP3 OH272532 1.268 0.368 12.197 0.0530 -0.6003 -0.1867 33878TIP3 H172533 1.173 0.373 12.206 0.1932 0.3574 1.0191 33878TIP3 H272534 1.290 0.442 12.140 0.1081 -0.5738 -0.1319 33879TIP3 OH272535 11.520 7.614 3.235 0.4286 0.3387 0.0171 33879TIP3 H172536 11.485 7.696 3.200 1.8112 1.0046 0.1056 33879TIP3 H272537 11.510 7.551 3.164 -0.0826 0.7459 -0.2751 33880TIP3 OH272538 8.850 2.510 14.752 0.3029 -0.2512 -0.0198 33880TIP3 H172539 8.872 2.504 14.659 -0.7163 0.1532 -0.2981 33880TIP3 H272540 8.899 2.586 14.783 0.0009 0.1083 -0.4191 33881TIP3 OH272541 9.202 2.800 4.260 0.1017 -0.0768 -0.6506 33881TIP3 H172542 9.205 2.767 4.349 1.0268 0.9691 -0.2754 33881TIP3 H272543 9.119 2.847 4.255 1.2681 2.2459 0.5723 33882TIP3 OH272544 1.076 6.368 11.069 0.0590 -0.4027 0.3371 33882TIP3 H172545 1.062 6.384 11.162 0.3906 -1.0755 0.5122 33882TIP3 H272546 1.149 6.426 11.045 -1.4226 1.3998 -0.0379 33883TIP3 OH272547 7.621 9.713 3.807 0.5012 0.4916 -0.1592 33883TIP3 H172548 7.611 9.684 3.897 1.5602 0.3150 -0.0750 33883TIP3 H272549 7.597 9.636 3.755 2.4506 -0.3249 0.0500 33884TIP3 OH272550 9.041 10.354 2.291 -0.1023 0.0573 0.3918 33884TIP3 H172551 9.067 10.421 2.228 1.5033 1.0930 2.0533 33884TIP3 H272552 9.118 10.342 2.347 -0.5680 -2.7134 0.5807 33885TIP3 OH272553 10.333 1.157 4.286 -0.2905 0.2700 0.2100 33885TIP3 H172554 10.323 1.250 4.307 -2.5615 -0.0176 0.7500 33885TIP3 H272555 10.256 1.136 4.233 -0.9102 -1.7030 1.7426 33886TIP3 OH272556 4.589 11.275 9.840 -0.1692 -0.4782 0.0718 33886TIP3 H172557 4.600 11.243 9.751 2.0188 0.1721 0.0651 33886TIP3 H272558 4.673 11.260 9.882 -0.6303 0.7404 1.5340 33887TIP3 OH272559 5.378 0.237 2.886 0.6983 -0.4902 0.0490 33887TIP3 H172560 5.304 0.177 2.873 -1.0446 1.8570 -1.7346 33887TIP3 H272561 5.348 0.300 2.951 1.4530 0.0267 -0.0824 33888TIP3 OH272562 2.891 11.229 4.247 0.3709 0.2334 0.0617 33888TIP3 H172563 2.985 11.234 4.230 0.1143 0.6726 -1.3282 33888TIP3 H272564 2.870 11.315 4.284 0.4997 0.1657 0.2935 33889TIP3 OH272565 10.640 0.691 3.485 0.1931 0.3531 0.0078 33889TIP3 H172566 10.693 0.648 3.551 -0.1980 -0.2579 -0.0691 33889TIP3 H272567 10.685 0.673 3.402 -0.1492 -0.2036 -0.0627 33890TIP3 OH272568 8.764 1.236 9.171 -0.6285 -0.3096 0.3549 33890TIP3 H172569 8.837 1.295 9.151 -0.8487 -0.2235 -0.2397 33890TIP3 H272570 8.794 1.150 9.143 0.1197 -0.7056 2.2522 33891TIP3 OH272571 10.998 2.652 9.976 -0.9482 -0.6576 0.0025 33891TIP3 H172572 10.979 2.741 10.006 -2.2396 -0.9833 0.2345 33891TIP3 H272573 10.946 2.642 9.897 -0.3133 -1.0041 -0.3796 33892TIP3 OH272574 0.551 5.533 11.381 -0.1282 0.4717 -0.1211 33892TIP3 H172575 0.513 5.609 11.337 0.0958 1.2471 0.9917 33892TIP3 H272576 0.641 5.529 11.347 -0.7195 -0.5331 -1.6959 33893TIP3 OH272577 9.640 10.667 2.274 0.0419 0.0956 -0.1540 33893TIP3 H172578 9.581 10.658 2.199 -0.0441 0.9859 -0.2027 33893TIP3 H272579 9.613 10.748 2.317 0.8220 0.1888 0.1822 33894TIP3 OH272580 10.432 10.784 15.162 0.3282 0.3767 0.0722 33894TIP3 H172581 10.373 10.749 15.096 0.6032 1.1691 -0.6086 33894TIP3 H272582 10.508 10.725 15.161 -0.3448 -0.5315 0.8175 33895TIP3 OH272583 12.103 8.826 12.545 -0.1066 0.7401 0.3086 33895TIP3 H172584 12.023 8.876 12.559 0.4546 1.1250 2.5702 33895TIP3 H272585 0.005 8.796 12.632 2.5330 1.1304 -0.2437 33896TIP3 OH272586 7.791 5.224 14.031 -0.1957 0.4180 1.2005 33896TIP3 H172587 7.866 5.283 14.035 -0.3514 0.7546 -0.2035 33896TIP3 H272588 7.715 5.282 14.043 -0.6580 1.4079 -4.0137 33897TIP3 OH272589 8.776 3.600 0.542 -0.4834 -0.1446 0.2290 33897TIP3 H172590 8.698 3.545 0.550 -0.0515 -0.8933 -0.4566 33897TIP3 H272591 8.820 3.592 0.626 0.7097 -2.6733 -0.5450 33898TIP3 OH272592 1.280 3.936 15.220 0.3958 -0.2975 0.5408 33898TIP3 H172593 1.260 4.029 15.233 -1.0193 -0.1867 -1.9108 33898TIP3 H272594 1.286 3.901 15.309 0.4072 2.0027 1.5345 33899TIP3 OH272595 10.283 0.969 2.906 0.4843 -0.2447 0.2794 33899TIP3 H172596 10.252 1.054 2.938 -0.1787 0.2694 -1.6135 33899TIP3 H272597 10.204 0.919 2.891 0.8823 -1.4375 1.8364 33900TIP3 OH272598 7.354 2.000 3.316 0.1445 -0.0075 0.1892 33900TIP3 H172599 7.284 2.020 3.255 0.3211 -0.1915 -0.0778 33900TIP3 H272600 7.328 2.041 3.398 -0.8149 -1.0114 0.4106 33901TIP3 OH272601 0.329 7.366 4.795 -0.2165 -0.9473 -0.2312 33901TIP3 H172602 0.404 7.309 4.779 -0.1572 -1.1913 0.8021 33901TIP3 H272603 0.352 7.413 4.875 -0.5243 0.1018 -0.7521 33902TIP3 OH272604 5.317 6.499 14.420 0.2281 0.0569 -0.6997 33902TIP3 H172605 5.379 6.559 14.377 -0.4018 -0.8379 -3.0013 33902TIP3 H272606 5.238 6.551 14.433 0.5510 0.4448 -0.2738 33903TIP3 OH272607 7.124 7.309 13.658 0.2791 -0.3591 -0.2207 33903TIP3 H172608 7.032 7.323 13.681 0.4915 -0.6399 0.8578 33903TIP3 H272609 7.169 7.387 13.692 0.4487 -0.2193 -0.7500 33904TIP3 OH272610 9.309 7.938 15.087 -0.3581 0.2076 0.0853 33904TIP3 H172611 9.330 8.005 15.153 -0.9471 -0.3572 0.8685 33904TIP3 H272612 9.218 7.957 15.062 0.2399 1.1606 -1.4909 33905TIP3 OH272613 8.569 3.619 3.797 0.0381 0.1312 -0.4125 33905TIP3 H172614 8.550 3.611 3.891 0.1345 0.6552 -0.3462 33905TIP3 H272615 8.665 3.621 3.792 0.0315 0.2659 -0.5054 33906TIP3 OH272616 10.002 8.669 10.548 -0.1113 0.4150 0.0558 33906TIP3 H172617 9.960 8.748 10.583 1.3777 0.6778 1.3413 33906TIP3 H272618 10.087 8.665 10.592 -0.4257 -2.3157 0.6111 33907TIP3 OH272619 4.744 6.410 0.383 -0.3066 0.0192 -0.1744 33907TIP3 H172620 4.822 6.464 0.395 -0.4472 -0.1809 2.0706 33907TIP3 H272621 4.684 6.464 0.333 1.4162 -0.0131 -2.4394 33908TIP3 OH272622 5.686 3.407 15.167 0.5584 0.3139 -0.2066 33908TIP3 H172623 5.780 3.424 15.160 0.2995 2.3265 0.4319 33908TIP3 H272624 5.679 3.339 15.233 1.5694 0.1530 -0.2502 33909TIP3 OH272625 11.608 3.446 2.554 0.1588 -0.4301 -0.4259 33909TIP3 H172626 11.573 3.385 2.618 -0.6664 0.6128 0.1591 33909TIP3 H272627 11.693 3.473 2.590 -0.3671 0.2653 0.3399 33910TIP3 OH272628 1.221 7.101 11.520 -0.2203 -0.4615 -0.7644 33910TIP3 H172629 1.218 7.187 11.477 1.6043 0.3341 0.5489 33910TIP3 H272630 1.246 7.040 11.450 0.5791 0.4419 -1.2906 33911TIP3 OH272631 11.992 5.717 11.873 0.0817 -0.0995 0.1066 33911TIP3 H172632 11.951 5.657 11.936 -0.2963 1.4193 1.3640 33911TIP3 H272633 11.922 5.778 11.849 0.5928 0.1769 -0.7332 33912TIP3 OH272634 10.191 9.208 14.613 0.2984 0.2303 0.0235 33912TIP3 H172635 10.182 9.170 14.700 0.2482 -0.5733 -0.3215 33912TIP3 H272636 10.281 9.241 14.610 1.1984 -2.1169 -0.5118 33913TIP3 OH272637 2.024 7.718 14.904 0.6128 -0.3952 0.4518 33913TIP3 H172638 1.961 7.790 14.903 -0.3873 -1.2245 1.2318 33913TIP3 H272639 2.093 7.745 14.844 -1.2836 -0.1934 -1.7444 33914TIP3 OH272640 0.793 6.537 11.765 0.4440 0.5404 -0.1949 33914TIP3 H172641 0.753 6.450 11.771 -0.9869 1.2259 0.5905 33914TIP3 H272642 0.762 6.572 11.682 -0.8047 1.1456 0.4993 33915TIP3 OH272643 2.662 0.018 0.933 0.1630 -0.6246 0.0755 33915TIP3 H172644 2.595 0.068 0.979 -0.6905 -1.0080 -0.7179 33915TIP3 H272645 2.679 12.066 0.990 3.4194 1.7522 2.6476 33916TIP3 OH272646 2.854 2.878 14.930 -0.3044 -0.0184 -0.0336 33916TIP3 H172647 2.773 2.842 14.894 -0.7952 -0.2462 1.2174 33916TIP3 H272648 2.891 2.806 14.981 0.7713 0.0411 -0.7047 33917TIP3 OH272649 2.855 0.905 13.901 0.1765 0.8453 -0.2605 33917TIP3 H172650 2.810 0.898 13.817 -1.5884 2.3885 0.4967 33917TIP3 H272651 2.914 0.979 13.890 -0.1771 1.1530 -0.0917 33918TIP3 OH272652 6.098 10.945 11.707 0.6746 0.1390 -0.0283 33918TIP3 H172653 6.088 11.020 11.766 -1.0459 -0.0317 -0.0712 33918TIP3 H272654 6.113 10.984 11.621 2.1857 0.3911 0.3211 33919TIP3 OH272655 10.665 6.065 13.739 0.2565 -0.6728 0.0953 33919TIP3 H172656 10.577 6.031 13.750 0.4379 -0.7431 1.6801 33919TIP3 H272657 10.714 5.993 13.699 0.3422 -1.8954 2.2433 33920TIP3 OH272658 2.930 9.885 2.617 -0.2876 -0.0756 0.6289 33920TIP3 H172659 2.859 9.948 2.617 -0.8919 -0.7428 0.8918 33920TIP3 H272660 3.001 9.927 2.665 -1.3749 -0.3563 2.5402 33921TIP3 OH272661 6.222 2.183 2.274 0.6715 0.2522 0.5560 33921TIP3 H172662 6.128 2.177 2.293 0.6733 0.4005 0.6162 33921TIP3 H272663 6.226 2.217 2.185 0.6674 0.1636 0.5221 33922TIP3 OH272664 10.932 10.651 14.050 0.3111 -0.1391 -0.1309 33922TIP3 H172665 10.966 10.715 13.987 -0.2240 -0.0801 -0.3665 33922TIP3 H272666 10.898 10.580 13.996 -0.1047 -0.1119 0.0947 33923TIP3 OH272667 0.404 0.374 1.923 -0.0319 0.2164 -0.3627 33923TIP3 H172668 0.349 0.434 1.871 0.7492 -0.9391 -2.6910 33923TIP3 H272669 0.357 0.291 1.920 0.3428 -0.0215 0.2723 33924TIP3 OH272670 0.808 2.597 13.186 0.4411 -0.7742 0.4357 33924TIP3 H172671 0.868 2.670 13.166 1.8452 -1.9159 0.2798 33924TIP3 H272672 0.859 2.540 13.243 0.3736 -2.9392 -1.5257 33925TIP3 OH272673 7.417 10.167 1.036 -0.1905 0.5398 -0.2294 33925TIP3 H172674 7.423 10.100 0.968 0.6341 1.3442 -0.9739 33925TIP3 H272675 7.494 10.152 1.091 0.2910 1.1884 -0.7090 33926TIP3 OH272676 9.451 4.729 12.366 -0.2042 -0.5479 0.5859 33926TIP3 H172677 9.393 4.723 12.290 -0.4319 -2.4482 0.8481 33926TIP3 H272678 9.537 4.748 12.328 -0.5016 -0.4543 -0.0612 33927TIP3 OH272679 3.212 3.081 10.309 -0.4748 0.4027 -0.1165 33927TIP3 H172680 3.148 3.102 10.241 1.2258 1.0811 -1.6129 33927TIP3 H272681 3.255 3.001 10.277 0.3050 0.6963 0.1711 33928TIP3 OH272682 5.714 0.365 13.893 -0.3426 -0.0656 0.4860 33928TIP3 H172683 5.679 0.342 13.979 -1.9852 0.1919 -0.0739 33928TIP3 H272684 5.770 0.292 13.869 0.7075 0.1591 2.0395 33929TIP3 OH272685 5.394 1.498 9.687 0.1313 0.0532 0.2212 33929TIP3 H172686 5.472 1.552 9.690 0.1590 0.0024 0.4425 33929TIP3 H272687 5.351 1.522 9.605 -0.3126 1.0447 0.7218 33930TIP3 OH272688 3.897 6.143 5.838 0.5122 -0.4564 0.2842 33930TIP3 H172689 3.825 6.200 5.865 0.2433 -0.7150 0.1307 33930TIP3 H272690 3.907 6.160 5.744 0.9703 -0.0750 0.4002 33931TIP3 OH272691 3.914 7.946 13.359 0.4159 0.3106 0.2197 33931TIP3 H172692 3.950 7.884 13.422 -1.3358 -0.1044 0.8879 33931TIP3 H272693 3.879 7.891 13.289 -0.1876 0.5888 0.2941 33932TIP3 OH272694 11.020 10.508 12.203 -0.3355 0.2199 0.2044 33932TIP3 H172695 10.967 10.587 12.196 0.0732 0.7702 2.3594 33932TIP3 H272696 10.958 10.438 12.223 -0.7079 -0.0639 -1.7939 33933TIP3 OH272697 6.118 10.229 3.625 0.0205 -0.2169 -0.4199 33933TIP3 H172698 6.064 10.151 3.635 -0.3044 0.1097 0.4897 33933TIP3 H272699 6.191 10.200 3.570 -0.5908 -0.9020 -0.8957 33934TIP3 OH272700 9.171 0.674 0.657 -0.2067 -0.4181 0.2593 33934TIP3 H172701 9.141 0.712 0.739 0.9254 0.7711 0.1600 33934TIP3 H272702 9.115 0.713 0.590 -0.2339 -0.3152 0.3410 33935TIP3 OH272703 4.109 11.065 15.051 0.5470 0.0504 -0.5169 33935TIP3 H172704 4.177 11.023 14.997 1.1795 1.1975 -0.6656 33935TIP3 H272705 4.157 11.128 15.104 0.1808 -2.0989 2.6284 33936TIP3 OH272706 0.425 7.819 1.155 0.0122 -0.5958 -0.1836 33936TIP3 H172707 0.408 7.736 1.112 -1.3436 0.0012 -0.8607 33936TIP3 H272708 0.370 7.818 1.233 -1.6222 0.4485 -1.2464 33937TIP3 OH272709 9.780 6.170 12.078 -0.0589 -0.3305 0.2712 33937TIP3 H172710 9.746 6.082 12.091 -0.9505 -0.1211 -0.4852 33937TIP3 H272711 9.767 6.187 11.985 -0.4349 0.8018 0.5126 33938TIP3 OH272712 3.326 3.633 3.649 -0.4529 -0.0982 0.7126 33938TIP3 H172713 3.307 3.544 3.620 1.1339 -0.3191 0.2652 33938TIP3 H272714 3.368 3.622 3.734 -1.3615 0.3209 1.2370 33939TIP3 OH272715 3.411 9.997 2.933 0.5837 0.4826 0.0601 33939TIP3 H172716 3.477 9.982 2.865 1.4804 -0.6621 1.1291 33939TIP3 H272717 3.458 10.041 3.003 0.1156 0.0391 0.6637 33940TIP3 OH272718 9.577 4.253 10.988 0.0765 0.2395 -0.2470 33940TIP3 H172719 9.621 4.280 11.069 0.0789 -0.9542 0.1698 33940TIP3 H272720 9.648 4.240 10.926 0.2343 -0.5874 0.0953 33941TIP3 OH272721 8.120 0.422 3.562 0.6190 0.3076 -0.4584 33941TIP3 H172722 8.180 0.386 3.628 0.7003 -1.3235 -1.3595 33941TIP3 H272723 8.175 0.436 3.485 -0.0460 -0.8701 -1.1799 33942TIP3 OH272724 7.721 3.309 4.897 0.0558 0.3744 -0.0729 33942TIP3 H172725 7.785 3.353 4.954 -0.9966 1.1179 0.5823 33942TIP3 H272726 7.638 3.351 4.919 -0.6919 -0.7021 -0.7701 33943TIP3 OH272727 11.120 3.926 5.728 -0.1844 0.2829 -0.0329 33943TIP3 H172728 11.139 3.876 5.808 -1.7012 -1.8713 -0.9057 33943TIP3 H272729 11.086 4.009 5.760 -0.9051 -0.5760 1.6093 33944TIP3 OH272730 6.215 9.205 0.602 0.0805 -0.4595 -0.0484 33944TIP3 H172731 6.240 9.242 0.687 -2.6927 -0.9384 1.0784 33944TIP3 H272732 6.197 9.282 0.548 1.4111 -0.1534 -0.0886 33945TIP3 OH272733 2.369 12.088 12.229 -0.3255 -0.1266 0.0334 33945TIP3 H172734 2.327 12.009 12.196 -0.7716 0.9824 -2.2533 33945TIP3 H272735 2.460 12.064 12.242 -0.0874 -0.6597 -2.2067 33946TIP3 OH272736 9.593 9.308 10.327 -0.3464 -0.5937 -0.2674 33946TIP3 H172737 9.538 9.357 10.389 0.6702 -0.1586 0.3028 33946TIP3 H272738 9.530 9.258 10.275 -1.2296 -1.3063 1.3816 33947TIP3 OH272739 7.666 9.876 15.001 0.0036 0.1417 -0.3906 33947TIP3 H172740 7.650 9.819 14.926 -2.5500 2.3241 -1.6919 33947TIP3 H272741 7.579 9.894 15.036 0.8012 2.3294 0.6246 33948TIP3 OH272742 1.057 10.973 3.380 -0.3477 0.3525 0.3771 33948TIP3 H172743 1.059 11.063 3.411 0.3891 1.8434 -3.3756 33948TIP3 H272744 0.979 10.970 3.323 0.0735 -1.1281 -0.1647 33949TIP3 OH272745 3.780 3.015 1.515 -0.5854 0.4905 -0.3372 33949TIP3 H172746 3.873 3.000 1.528 -0.5765 0.9251 0.1482 33949TIP3 H272747 3.749 3.048 1.599 -0.6158 2.9977 -1.2256 33950TIP3 OH272748 9.161 3.869 14.292 -0.0005 -0.3566 -0.1291 33950TIP3 H172749 9.174 3.895 14.383 0.3969 0.5488 -0.4309 33950TIP3 H272750 9.242 3.895 14.248 -0.2406 -0.6631 -0.7619 33951TIP3 OH272751 0.583 6.671 12.645 0.1255 -0.3921 -0.1830 33951TIP3 H172752 0.622 6.707 12.725 0.2908 2.1221 -1.2943 33951TIP3 H272753 0.657 6.654 12.587 -0.0621 -1.2014 -0.1899 33952TIP3 OH272754 1.528 3.965 4.683 -0.2667 0.4009 0.0934 33952TIP3 H172755 1.603 3.928 4.636 -1.0080 0.6565 -1.3061 33952TIP3 H272756 1.501 3.895 4.743 -0.4537 -0.6383 -1.1678 33953TIP3 OH272757 7.017 5.822 2.390 0.0027 0.9820 0.2676 33953TIP3 H172758 6.966 5.896 2.421 0.5755 0.5341 2.4249 33953TIP3 H272759 6.987 5.748 2.442 0.3466 -0.0619 -0.9550 33954TIP3 OH272760 8.682 0.969 14.777 0.3903 0.5324 -0.3615 33954TIP3 H172761 8.606 0.911 14.772 0.1545 0.7655 0.4122 33954TIP3 H272762 8.749 0.918 14.823 0.5519 0.4893 -0.6413 33955TIP3 OH272763 9.490 7.170 0.791 -0.2635 -0.5433 0.1318 33955TIP3 H172764 9.412 7.147 0.741 0.1996 0.5077 -1.1397 33955TIP3 H272765 9.463 7.245 0.844 0.0795 0.3407 -0.9187 33956TIP3 OH272766 7.723 4.959 2.374 -0.0892 0.0764 0.5206 33956TIP3 H172767 7.786 4.973 2.445 -0.0974 1.7161 0.2212 33956TIP3 H272768 7.777 4.950 2.295 -0.1762 0.4240 0.4205 33957TIP3 OH272769 0.138 2.074 12.458 0.1322 -0.2420 0.1503 33957TIP3 H172770 0.101 1.994 12.421 0.3847 0.1500 -1.0040 33957TIP3 H272771 0.063 2.125 12.487 -0.2019 0.0533 -1.1413 33958TIP3 OH272772 4.170 8.518 10.644 -0.0685 0.4521 0.5658 33958TIP3 H172773 4.201 8.430 10.667 0.1688 0.3987 0.0342 33958TIP3 H272774 4.090 8.529 10.696 -0.0760 -0.0596 0.6662 33959TIP3 OH272775 11.488 0.743 13.948 0.1355 0.2173 -0.2112 33959TIP3 H172776 11.553 0.716 14.013 0.7388 0.3739 -0.7404 33959TIP3 H272777 11.438 0.813 13.991 0.6393 0.4340 0.0297 33960TIP3 OH272778 6.725 3.679 13.924 -0.4302 0.3083 0.3390 33960TIP3 H172779 6.801 3.623 13.934 -0.0520 0.8846 0.8074 33960TIP3 H272780 6.733 3.743 13.995 -1.6837 -0.0022 0.8051 33961TIP3 OH272781 0.030 10.652 3.726 0.2696 0.0923 -0.1684 33961TIP3 H172782 0.084 10.662 3.647 0.2473 0.9601 -0.0862 33961TIP3 H272783 12.073 10.700 3.706 0.3705 0.5306 0.4750 33962TIP3 OH272784 6.742 2.075 13.292 0.6104 0.6839 -0.3712 33962TIP3 H172785 6.706 2.100 13.207 -0.2590 1.4283 0.1994 33962TIP3 H272786 6.774 1.986 13.279 -2.2510 -0.4094 -0.7016 33963TIP3 OH272787 11.210 3.103 2.214 -0.0974 -0.2239 -0.0489 33963TIP3 H172788 11.298 3.100 2.178 0.0388 -0.7410 0.3123 33963TIP3 H272789 11.158 3.047 2.155 -0.3475 0.6556 -0.6787 33964TIP3 OH272790 3.513 9.374 2.278 0.3780 0.5661 0.3338 33964TIP3 H172791 3.490 9.281 2.275 1.5557 0.2937 -0.7972 33964TIP3 H272792 3.454 9.411 2.344 -1.9853 -0.4539 -1.0654 33965TIP3 OH272793 0.561 1.808 6.425 0.0928 -0.3210 -0.6987 33965TIP3 H172794 0.576 1.871 6.354 1.1124 0.4049 0.1127 33965TIP3 H272795 0.506 1.855 6.487 -0.1286 -0.6573 -0.6437 33966TIP3 OH272796 10.811 1.764 2.927 0.0921 0.6266 0.0857 33966TIP3 H172797 10.740 1.718 2.883 -0.6565 -0.0814 1.9618 33966TIP3 H272798 10.787 1.856 2.922 0.1042 0.5831 -1.0843 33967TIP3 OH272799 8.310 11.912 12.174 0.9765 0.3627 -0.3198 33967TIP3 H172800 8.351 11.986 12.127 -1.2347 1.0185 -1.3595 33967TIP3 H272801 8.270 11.860 12.104 -3.1728 1.8200 0.7014 33968TIP3 OH272802 3.336 1.379 0.714 0.6672 -0.2547 -0.1558 33968TIP3 H172803 3.299 1.416 0.794 2.2827 -1.4931 1.2536 33968TIP3 H272804 3.370 1.294 0.741 0.5788 -1.0640 -2.3706 33969TIP3 OH272805 7.672 10.961 15.407 -0.2166 0.1874 -0.4133 33969TIP3 H172806 7.652 11.052 15.430 -0.6842 0.1148 -0.5252 33969TIP3 H272807 7.724 10.929 0.020 1.3201 1.0069 -1.0796 33970TIP3 OH272808 2.695 11.965 1.415 0.0106 0.1890 -0.5195 33970TIP3 H172809 2.630 11.939 1.480 0.9294 -0.7029 0.0580 33970TIP3 H272810 2.779 11.955 1.459 0.9137 -3.1030 -2.5980 33971TIP3 OH272811 7.699 7.612 13.332 -0.1008 -0.6654 0.0464 33971TIP3 H172812 7.773 7.644 13.383 0.1725 0.9178 -1.2466 33971TIP3 H272813 7.692 7.673 13.258 -2.9833 -0.4521 0.3675 33972TIP3 OH272814 3.559 0.631 14.710 -0.3247 0.0927 -0.5986 33972TIP3 H172815 3.488 0.572 14.735 -1.0053 0.4901 -1.5266 33972TIP3 H272816 3.630 0.573 14.682 -0.3590 -0.3024 0.1058 33973TIP3 OH272817 10.650 11.277 0.661 0.0620 -0.1199 -0.6607 33973TIP3 H172818 10.688 11.189 0.665 -0.5340 -0.4074 -1.0412 33973TIP3 H272819 10.715 11.329 0.614 0.0111 -0.5898 -1.2630 33974TIP3 OH272820 0.734 8.305 0.138 -0.6180 -0.3742 -0.0201 33974TIP3 H172821 0.774 8.249 0.072 -1.9153 0.2133 -1.3581 33974TIP3 H272822 0.685 8.245 0.195 -0.3099 -0.7858 -0.1916 33975TIP3 OH272823 5.575 1.907 0.737 0.0237 0.0714 -0.2135 33975TIP3 H172824 5.647 1.868 0.688 -0.6301 -1.6564 0.1228 33975TIP3 H272825 5.574 1.860 0.820 -1.1159 0.4825 0.0312 33976TIP3 OH272826 1.483 3.305 0.518 -0.2277 -0.0575 0.3286 33976TIP3 H172827 1.523 3.234 0.568 1.7355 0.2920 -0.6670 33976TIP3 H272828 1.509 3.289 0.427 0.3147 1.9402 0.0868 33977TIP3 OH272829 0.161 4.762 0.014 0.4276 -0.2610 -0.0154 33977TIP3 H172830 0.149 4.756 0.109 -1.6389 -2.3404 -0.3415 33977TIP3 H272831 0.254 4.782 0.003 0.9371 -1.0020 2.4236 33978TIP3 OH272832 10.437 10.350 13.920 0.0200 -0.1400 0.1625 33978TIP3 H172833 10.508 10.337 13.857 1.9023 1.2755 1.8305 33978TIP3 H272834 10.427 10.266 13.963 1.4959 -0.1311 0.6055 33979TIP3 OH272835 12.077 9.165 11.653 -0.4679 -0.1077 0.1798 33979TIP3 H172836 0.019 9.233 11.665 -1.1262 0.1639 2.8328 33979TIP3 H272837 12.065 9.159 11.558 1.1002 1.9893 -0.2111 33980TIP3 OH272838 10.936 8.497 0.682 0.3748 -0.0912 -0.5999 33980TIP3 H172839 10.986 8.579 0.676 0.5816 -0.3016 -2.3753 33980TIP3 H272840 10.848 8.521 0.651 0.4136 -0.5184 -1.0412 33981TIP3 OH272841 5.013 9.067 12.866 0.3132 0.7393 0.9011 33981TIP3 H172842 4.985 9.103 12.950 -0.8284 -0.7391 1.1961 33981TIP3 H272843 4.933 9.063 12.813 1.0475 1.8401 -0.3540 33982TIP3 OH272844 6.696 9.875 13.588 0.3203 0.1648 -0.2086 33982TIP3 H172845 6.789 9.884 13.609 0.4917 -2.2137 0.4127 33982TIP3 H272846 6.650 9.915 13.662 0.8498 0.8001 -0.2211 33983TIP3 OH272847 9.297 10.013 1.104 0.4005 0.8707 -0.2813 33983TIP3 H172848 9.249 10.032 1.185 -0.6156 -0.3701 -0.5657 33983TIP3 H272849 9.387 9.997 1.133 -0.3991 -1.9418 0.9729 33984TIP3 OH272850 5.423 11.239 2.066 -0.2468 -0.1085 0.0760 33984TIP3 H172851 5.337 11.201 2.046 -1.1191 2.6672 -2.0947 33984TIP3 H272852 5.415 11.270 2.156 -0.9810 -1.1246 0.3851 33985TIP3 OH272853 2.654 3.695 11.063 0.5285 -0.2055 -0.9391 33985TIP3 H172854 2.697 3.611 11.076 -0.1462 -0.2849 1.1703 33985TIP3 H272855 2.726 3.755 11.040 0.9790 -1.3448 -2.6741 33986TIP3 OH272856 0.228 8.621 10.054 0.2211 0.0409 0.9215 33986TIP3 H172857 0.160 8.667 10.005 0.5002 0.4676 0.9293 33986TIP3 H272858 0.274 8.690 10.103 2.6703 0.2401 -1.4466 33987TIP3 OH272859 5.531 6.839 13.632 0.3198 0.0736 -0.6184 33987TIP3 H172860 5.562 6.907 13.692 1.3757 -1.0565 0.1643 33987TIP3 H272861 5.608 6.814 13.581 0.2602 -1.3948 -0.0306 33988TIP3 OH272862 3.053 2.039 11.161 -0.1796 0.4036 0.1125 33988TIP3 H172863 3.116 2.001 11.222 -0.0723 0.4494 0.0307 33988TIP3 H272864 2.991 1.968 11.143 -0.2311 0.4012 0.3013 33989TIP3 OH272865 5.362 8.281 4.841 0.4220 0.2714 -0.2942 33989TIP3 H172866 5.346 8.196 4.800 1.3698 0.0920 -0.3097 33989TIP3 H272867 5.448 8.308 4.808 0.9798 0.3669 1.1501 33990TIP3 OH272868 0.047 8.722 9.889 0.2720 0.0637 -0.1225 33990TIP3 H172869 12.079 8.739 9.867 0.0330 -1.0542 -0.0205 33990TIP3 H272870 0.095 8.746 9.809 -0.0628 1.0143 -0.0462 33991TIP3 OH272871 1.016 7.467 5.734 -0.7010 0.1918 0.5295 33991TIP3 H172872 1.029 7.374 5.718 2.4713 0.2921 1.8979 33991TIP3 H272873 0.961 7.471 5.812 0.3223 -0.6007 1.3173 33992TIP3 OH272874 5.983 4.328 3.058 0.6636 0.6995 0.0800 33992TIP3 H172875 6.078 4.318 3.069 0.6516 -2.1359 -1.4649 33992TIP3 H272876 5.973 4.383 2.981 1.0311 1.3120 0.4651 33993TIP3 OH272877 3.853 1.726 1.549 0.3972 -0.4033 -0.3046 33993TIP3 H172878 3.871 1.817 1.573 2.6453 -0.7501 -0.5245 33993TIP3 H272879 3.939 1.685 1.543 -0.5287 -2.3326 -1.1133 33994TIP3 OH272880 1.808 6.470 6.348 -0.9720 -0.3181 0.0709 33994TIP3 H172881 1.895 6.499 6.376 -1.6064 0.3778 1.4034 33994TIP3 H272882 1.824 6.386 6.305 0.2292 -0.8543 1.4591 33995TIP3 OH272883 6.938 5.948 13.375 -0.0907 0.2736 0.2968 33995TIP3 H172884 6.990 5.997 13.439 -0.0137 -1.7376 1.9176 33995TIP3 H272885 6.847 5.962 13.402 -0.0974 -0.0423 0.4412 33996TIP3 OH272886 0.811 8.263 5.243 0.2981 0.1628 -0.4470 33996TIP3 H172887 0.858 8.343 5.266 1.1623 -0.6242 0.6069 33996TIP3 H272888 0.742 8.292 5.183 2.4643 1.2930 -2.5570 33997TIP3 OH272889 7.618 7.956 9.112 0.6852 -0.2110 1.4393 33997TIP3 H172890 7.654 7.993 9.193 -0.9838 -0.0150 2.1121 33997TIP3 H272891 7.535 8.001 9.099 -0.5683 -2.4310 1.3091 33998TIP3 OH272892 11.183 7.631 11.478 0.1684 0.5465 -0.0864 33998TIP3 H172893 11.206 7.717 11.443 -0.7016 0.8300 0.0292 33998TIP3 H272894 11.098 7.612 11.440 0.0907 -0.0066 0.3574 33999TIP3 OH272895 1.626 7.857 2.870 -0.2063 0.0963 -0.7096 33999TIP3 H172896 1.625 7.951 2.885 0.2351 -0.1131 0.8734 33999TIP3 H272897 1.716 7.837 2.848 0.2644 -0.2317 1.3124 34000TIP3 OH272898 11.436 11.851 1.383 0.1900 0.5534 -0.3808 34000TIP3 H172899 11.458 11.759 1.395 1.8050 0.7390 -1.5274 34000TIP3 H272900 11.473 11.895 1.460 -1.1099 0.2026 0.4701 34001TIP3 OH272901 5.820 3.023 10.763 -0.3862 0.2540 -0.9915 34001TIP3 H172902 5.801 2.929 10.761 -0.8840 0.3297 -3.3849 34001TIP3 H272903 5.908 3.029 10.800 0.0332 -1.2561 -1.6655 34002TIP3 OH272904 10.654 9.109 14.873 0.2832 -0.2949 -0.3285 34002TIP3 H172905 10.695 9.104 14.960 3.5202 -1.2566 -1.7631 34002TIP3 H272906 10.602 9.029 14.866 0.6469 -0.6000 0.4075 34003TIP3 OH272907 9.128 11.481 12.673 -0.5839 -0.0693 0.3855 34003TIP3 H172908 9.098 11.390 12.674 1.6309 -0.9170 -1.6868 34003TIP3 H272909 9.141 11.501 12.581 0.9282 1.6493 0.9199 34004TIP3 OH272910 5.711 10.635 0.727 0.0057 -0.4280 -0.2576 34004TIP3 H172911 5.754 10.720 0.719 -1.4424 0.2982 -0.5537 34004TIP3 H272912 5.783 10.573 0.743 0.9496 1.0164 1.3561 34005TIP3 OH272913 9.571 9.701 10.902 0.1650 0.0613 -0.0410 34005TIP3 H172914 9.589 9.779 10.850 -0.0992 -0.4563 -0.9545 34005TIP3 H272915 9.500 9.726 10.960 0.8549 0.8280 0.4900 34006TIP3 OH272916 5.593 8.905 10.542 -0.9160 -0.5809 -0.1095 34006TIP3 H172917 5.573 8.916 10.450 -0.0596 1.8872 -0.0817 34006TIP3 H272918 5.527 8.957 10.588 0.5885 0.9294 0.4336 34007TIP3 OH272919 4.502 0.072 12.575 -0.5813 0.1044 0.1633 34007TIP3 H172920 4.537 12.110 12.550 0.4135 0.6470 -0.3801 34007TIP3 H272921 4.475 0.112 12.492 -0.3355 0.6118 0.3212 34008TIP3 OH272922 2.209 6.296 13.637 -0.0970 -0.0573 0.3500 34008TIP3 H172923 2.174 6.333 13.718 -0.6986 -0.7568 0.4235 34008TIP3 H272924 2.156 6.335 13.567 -0.5751 -0.5756 0.4114 34009TIP3 OH272925 10.643 7.111 11.685 -0.6373 -0.3457 0.0508 34009TIP3 H172926 10.601 7.086 11.603 -1.4055 -0.6622 0.5222 34009TIP3 H272927 10.575 7.160 11.732 0.5594 2.0505 -0.5267 34010TIP3 OH272928 2.833 0.082 5.599 -0.1341 -0.7356 0.3106 34010TIP3 H172929 2.796 0.161 5.638 -0.4096 0.3218 -1.9184 34010TIP3 H272930 2.765 0.015 5.612 -2.1469 0.6814 -1.9667 34011TIP3 OH272931 1.240 6.493 12.105 -0.2393 -0.2378 -0.3529 34011TIP3 H172932 1.196 6.578 12.105 1.0620 0.4888 0.5526 34011TIP3 H272933 1.195 6.442 12.039 -2.4909 0.4026 0.5882 34012TIP3 OH272934 1.490 1.454 11.511 -0.3590 -0.1231 0.0828 34012TIP3 H172935 1.573 1.453 11.464 -2.3979 -1.0280 -3.9225 34012TIP3 H272936 1.490 1.372 11.561 1.0198 -0.2315 -0.0456 34013TIP3 OH272937 9.914 11.042 12.399 -0.5310 -0.1922 0.3962 34013TIP3 H172938 9.854 11.040 12.473 -1.7839 0.4269 -0.5764 34013TIP3 H272939 9.858 11.055 12.322 0.5619 -2.2483 -0.8467 34014TIP3 OH272940 0.087 3.680 10.581 -0.5127 0.9876 -0.2667 34014TIP3 H172941 0.135 3.603 10.612 0.7395 0.4937 -3.1734 34014TIP3 H272942 0.111 3.749 10.642 -0.3430 -0.4966 1.4370 34015TIP3 OH272943 3.115 0.428 4.720 0.3167 -0.0284 -0.3032 34015TIP3 H172944 3.132 0.356 4.658 0.4384 1.2571 -1.8136 34015TIP3 H272945 3.193 0.430 4.776 0.2011 -1.2223 -0.0666 34016TIP3 OH272946 0.036 5.842 10.699 0.2666 -0.3291 -0.0784 34016TIP3 H172947 0.091 5.849 10.778 1.4136 1.4677 -0.9803 34016TIP3 H272948 0.096 5.810 10.631 -0.4914 -0.9669 -0.4661 34017TIP3 OH272949 9.156 3.720 11.300 0.5088 0.0686 0.3649 34017TIP3 H172950 9.147 3.710 11.394 -1.7379 -0.3539 0.1573 34017TIP3 H272951 9.106 3.799 11.279 -0.2321 -0.6284 -0.6095 34018TIP3 OH272952 9.863 7.825 0.541 0.3549 0.3299 0.1505 34018TIP3 H172953 9.923 7.821 0.616 0.3462 -0.0297 0.1385 34018TIP3 H272954 9.910 7.877 0.476 0.7259 -0.0892 0.0763 34019TIP3 OH272955 1.533 8.463 12.393 0.1393 0.1022 -0.0437 34019TIP3 H172956 1.584 8.511 12.328 -0.7977 0.0058 -0.8676 34019TIP3 H272957 1.515 8.378 12.352 1.3997 -0.8242 1.2152 34020TIP3 OH272958 2.922 10.684 13.540 -0.2335 0.0486 0.3147 34020TIP3 H172959 2.829 10.704 13.552 0.0857 1.2110 1.0694 34020TIP3 H272960 2.968 10.756 13.585 1.0301 -0.2485 -0.4436 34021TIP3 OH272961 8.858 5.415 3.878 -0.3825 -0.4309 0.2956 34021TIP3 H172962 8.852 5.384 3.788 -0.8078 -0.4089 0.3141 34021TIP3 H272963 8.771 5.402 3.914 -0.0123 -1.1768 0.9492 34022TIP3 OH272964 7.333 8.822 15.383 -0.8066 0.0208 0.0993 34022TIP3 H172965 7.335 8.870 15.300 -0.7132 -0.6871 -0.3246 34022TIP3 H272966 7.258 8.763 15.374 0.2409 -1.3227 -0.2242 34023TIP3 OH272967 1.929 11.018 13.010 -0.3303 0.5334 -0.3406 34023TIP3 H172968 1.961 11.076 13.080 0.1322 1.2292 -1.1098 34023TIP3 H272969 1.857 11.067 12.970 -1.1932 -0.2494 0.2040 34024TIP3 OH272970 9.648 6.460 10.474 -0.2694 -0.1694 0.2170 34024TIP3 H172971 9.591 6.516 10.423 -0.2139 -0.8716 -0.6448 34024TIP3 H272972 9.634 6.372 10.439 0.2024 -0.5885 1.0231 34025TIP3 OH272973 8.146 12.121 1.834 0.3022 -0.3241 0.3962 34025TIP3 H172974 8.101 12.059 1.891 -4.0381 1.7984 -0.3465 34025TIP3 H272975 8.148 0.079 1.883 0.5089 0.4425 -0.8246 34026TIP3 OH272976 3.117 11.637 11.246 -0.2263 0.1404 -0.4032 34026TIP3 H172977 3.149 11.727 11.231 -0.6628 0.3237 -0.2523 34026TIP3 H272978 3.065 11.643 11.326 -1.1292 -0.0168 -0.9504 34027TIP3 OH272979 10.809 2.554 0.406 0.1209 -0.3568 0.5102 34027TIP3 H172980 10.825 2.642 0.442 -0.4826 -0.9389 2.3026 34027TIP3 H272981 10.717 2.537 0.426 0.3273 -1.5310 0.4990 34028TIP3 OH272982 0.624 0.571 4.399 0.4703 0.1452 0.1406 34028TIP3 H172983 0.551 0.632 4.390 0.2542 -0.0527 0.5058 34028TIP3 H272984 0.691 0.605 4.341 0.4412 0.8636 0.5210 34029TIP3 OH272985 9.409 2.831 9.191 0.5463 -0.1024 0.5152 34029TIP3 H172986 9.352 2.876 9.128 1.6536 0.3287 -0.1999 34029TIP3 H272987 9.490 2.882 9.191 1.6136 -1.7212 0.1554 34030TIP3 OH272988 5.491 10.955 2.920 0.0317 -0.1169 -0.1904 34030TIP3 H172989 5.541 11.031 2.890 -3.6641 2.2602 -0.8821 34030TIP3 H272990 5.433 10.990 2.987 -2.2653 -2.1261 -1.0014 34031TIP3 OH272991 8.833 1.667 3.282 -0.1530 -0.3330 0.2853 34031TIP3 H172992 8.799 1.622 3.205 0.3892 -0.0165 -0.1466 34031TIP3 H272993 8.764 1.658 3.348 -0.2805 -1.3275 0.0360 34032TIP3 OH272994 0.220 8.958 11.896 0.8822 0.7181 0.1679 34032TIP3 H172995 0.213 8.921 11.808 1.0246 -0.2644 0.5577 34032TIP3 H272996 0.129 8.968 11.925 0.8011 1.9115 -0.4226 34033TIP3 OH272997 11.361 7.756 13.083 -0.0449 0.1291 0.5028 34033TIP3 H172998 11.311 7.718 13.010 0.3627 1.0460 -0.2810 34033TIP3 H272999 11.366 7.686 13.148 2.0822 -1.8004 -1.5385 34034TIP3 OH273000 4.882 1.227 14.297 0.0142 -0.2756 -0.1843 34034TIP3 H173001 4.803 1.221 14.243 0.2019 -0.8022 -0.4099 34034TIP3 H273002 4.885 1.143 14.343 0.6381 -0.4105 -0.4595 34035TIP3 OH273003 0.754 7.942 4.563 0.5555 -0.4347 -0.1150 34035TIP3 H173004 0.833 7.899 4.533 0.4932 1.5070 -3.6336 34035TIP3 H273005 0.781 7.990 4.642 2.5496 -0.7764 -0.5382 34036TIP3 OH273006 6.542 1.845 2.034 -0.4675 -0.2309 -0.3200 34036TIP3 H173007 6.552 1.751 2.023 -2.0115 -0.3892 -0.7072 34036TIP3 H273008 6.631 1.879 2.043 0.0608 -1.8501 1.0204 34037TIP3 OH273009 5.826 6.058 13.018 -0.4987 -0.1750 -0.5274 34037TIP3 H173010 5.866 6.097 12.939 1.5511 1.1893 1.0704 34037TIP3 H273011 5.883 5.985 13.040 0.3626 0.8782 0.9402 34038TIP3 OH273012 4.931 10.009 12.667 -0.3168 -0.8226 0.0883 34038TIP3 H173013 5.018 9.981 12.693 -0.1250 -0.7371 -0.4454 34038TIP3 H273014 4.929 9.996 12.572 -0.3549 0.5659 -0.1244 34039TIP3 OH273015 7.093 5.252 14.892 0.3087 -0.3009 0.2871 34039TIP3 H173016 7.183 5.223 14.880 0.1564 -1.0713 0.9793 34039TIP3 H273017 7.101 5.342 14.925 0.8823 -0.9780 2.1261 34040TIP3 OH273018 6.393 9.837 1.252 0.0654 0.1069 -0.1490 34040TIP3 H173019 6.416 9.744 1.248 -2.0833 -0.5219 0.8276 34040TIP3 H273020 6.400 9.860 1.344 0.1941 0.8356 -0.3298 34041TIP3 OH273021 12.113 2.684 15.433 0.8154 0.1452 -0.0272 34041TIP3 H173022 0.081 2.668 15.456 1.3938 1.4115 -1.3338 34041TIP3 H273023 12.104 2.652 15.344 0.0984 0.4277 -0.0658 34042TIP3 OH273024 9.452 6.849 1.384 0.0815 0.0955 -0.0489 34042TIP3 H173025 9.491 6.925 1.427 0.0421 0.4935 -0.7055 34042TIP3 H273026 9.526 6.800 1.350 0.0792 0.1279 -0.1004 34043TIP3 OH273027 1.381 1.888 0.591 0.5489 -0.0451 -0.4235 34043TIP3 H173028 1.458 1.863 0.539 0.8146 0.0914 -0.1043 34043TIP3 H273029 1.363 1.811 0.645 1.4795 0.4863 0.6920 34044TIP3 OH273030 5.056 3.274 13.506 0.3295 0.5260 0.0444 34044TIP3 H173031 5.119 3.215 13.547 0.1811 -0.3474 -0.9461 34044TIP3 H273032 5.086 3.361 13.531 0.7597 0.0661 1.2414 34045TIP3 OH273033 5.656 11.538 15.000 0.0163 0.0920 -0.1763 34045TIP3 H173034 5.623 11.625 14.978 0.1183 0.2413 0.2459 34045TIP3 H273035 5.612 11.479 14.938 0.2791 0.4907 -0.7544 34046TIP3 OH273036 1.063 6.844 2.575 -0.9559 0.1090 0.3634 34046TIP3 H173037 1.061 6.836 2.479 0.2484 2.1044 0.1187 34046TIP3 H273038 1.093 6.758 2.605 2.3073 0.4708 -1.3292 34047TIP3 OH273039 8.356 1.944 11.124 0.5988 -0.0423 0.1801 34047TIP3 H173040 8.306 1.925 11.045 0.0753 -0.1439 0.5293 34047TIP3 H273041 8.447 1.932 11.098 0.3621 -1.6879 0.0201 34048TIP3 OH273042 5.626 11.024 13.303 0.5793 0.3846 -0.1275 34048TIP3 H173043 5.711 11.038 13.346 -0.2482 0.2319 1.6439 34048TIP3 H273044 5.644 11.038 13.210 1.8298 4.0006 0.4668 34049TIP3 OH273045 9.372 5.000 13.755 -0.2246 0.1146 -0.3491 34049TIP3 H173046 9.347 5.072 13.813 0.0295 1.2582 -1.6284 34049TIP3 H273047 9.289 4.959 13.731 -0.4148 0.3436 -0.0961 34050TIP3 OH273048 1.271 11.032 4.784 0.0297 -0.0524 -1.2253 34050TIP3 H173049 1.359 11.035 4.746 0.3025 -0.9427 -0.6972 34050TIP3 H273050 1.286 11.014 4.877 -0.6198 1.9326 -0.6767 34051TIP3 OH273051 10.191 8.833 11.029 -0.1760 0.1736 0.2816 34051TIP3 H173052 10.272 8.849 11.077 -1.0362 1.1194 1.4591 34051TIP3 H273053 10.191 8.897 10.958 -0.3512 0.8516 0.8841 34052TIP3 OH273054 11.701 1.290 2.715 -0.3833 -0.4656 0.2949 34052TIP3 H173055 11.647 1.340 2.655 -0.4896 -1.9703 -0.9277 34052TIP3 H273056 11.688 1.332 2.800 -1.8203 0.4743 -0.3586 34053TIP3 OH273057 0.679 10.891 13.880 0.9259 -0.4738 0.0485 34053TIP3 H173058 0.599 10.838 13.878 0.8568 -0.3651 -0.1376 34053TIP3 H273059 0.660 10.965 13.822 1.5875 -1.0562 -0.9402 34054TIP3 OH273060 10.274 5.971 9.323 -0.3494 0.0403 -0.1768 34054TIP3 H173061 10.369 5.971 9.322 -0.3285 -0.1494 -1.9292 34054TIP3 H273062 10.250 5.879 9.309 -0.8261 -0.0929 1.3298 34055TIP3 OH273063 0.891 1.599 2.571 -0.1770 0.4598 -0.5747 34055TIP3 H173064 0.797 1.600 2.588 -0.1790 1.1179 -0.5983 34055TIP3 H273065 0.899 1.560 2.485 -0.4298 0.4012 -0.5742 34056TIP3 OH273066 1.882 10.512 4.692 0.5716 0.2657 -0.3100 34056TIP3 H173067 1.964 10.536 4.648 0.6247 -1.7796 -1.4352 34056TIP3 H273068 1.911 10.474 4.775 0.4697 4.1657 1.7674 34057TIP3 OH273069 2.335 5.393 10.638 -0.4053 0.5383 0.2175 34057TIP3 H173070 2.331 5.372 10.545 -1.3904 0.8221 0.1795 34057TIP3 H273071 2.287 5.323 10.681 0.0528 0.4044 0.5209 34058TIP3 OH273072 5.425 5.563 0.351 -0.6606 0.1248 -0.3122 34058TIP3 H173073 5.476 5.642 0.372 -1.3006 0.4412 0.0966 34058TIP3 H273074 5.337 5.584 0.381 -0.8008 -0.8221 -0.0568 34059TIP3 OH273075 2.521 10.105 12.725 -1.1642 -0.0957 0.2341 34059TIP3 H173076 2.457 10.117 12.654 0.2946 0.4705 -1.0484 34059TIP3 H273077 2.551 10.015 12.715 -2.0707 -0.5090 1.1260 34060TIP3 OH273078 3.217 1.801 1.003 0.9093 -0.4192 0.1993 34060TIP3 H173079 3.219 1.861 1.077 0.6730 -0.2522 0.0732 34060TIP3 H273080 3.175 1.851 0.933 -2.0493 -1.6210 0.9305 34061TIP3 OH273081 6.924 10.058 0.282 0.0343 0.5792 0.3308 34061TIP3 H173082 6.841 10.106 0.288 0.3147 1.2402 -0.7214 34061TIP3 H273083 6.902 9.977 0.237 -0.2017 0.3469 0.8655 34062TIP3 OH273084 6.662 3.279 13.527 -0.0289 0.2736 0.4967 34062TIP3 H173085 6.645 3.197 13.481 -0.5107 -0.3120 1.6547 34062TIP3 H273086 6.710 3.333 13.465 -0.8871 -0.3741 -0.7631 34063TIP3 OH273087 0.436 3.897 2.627 0.3443 -0.2270 -0.7294 34063TIP3 H173088 0.501 3.943 2.681 1.4685 0.1315 -2.3093 34063TIP3 H273089 0.383 3.848 2.690 0.5840 1.3941 0.8255 34064TIP3 OH273090 5.010 2.405 0.266 0.4720 -0.4362 0.5706 34064TIP3 H173091 4.927 2.418 0.312 -0.1869 0.5614 -0.7948 34064TIP3 H273092 5.013 2.312 0.247 -0.3276 -0.4869 0.6553 34065TIP3 OH273093 0.336 8.295 2.477 0.0489 0.3225 -0.2008 34065TIP3 H173094 0.243 8.317 2.478 0.0313 0.2234 0.2826 34065TIP3 H273095 0.339 8.200 2.488 0.2124 0.3397 -0.0819 34066TIP3 OH273096 3.889 4.150 0.916 -0.1177 -0.5393 -0.3134 34066TIP3 H173097 3.817 4.091 0.892 -0.9283 0.5037 -0.5423 34066TIP3 H273098 3.852 4.204 0.986 0.6317 -0.3288 -0.0712 34067TIP3 OH273099 11.286 1.562 2.600 0.4337 0.1709 -0.0032 34067TIP3 H173100 11.223 1.631 2.621 1.4152 0.4688 2.2265 34067TIP3 H273101 11.330 1.544 2.683 1.6183 -1.7239 -0.9815 34068TIP3 OH273102 5.538 2.545 3.885 0.1822 0.3773 -0.4677 34068TIP3 H173103 5.490 2.467 3.912 0.4463 -0.0659 -1.2426 34068TIP3 H273104 5.629 2.527 3.909 0.3112 0.2619 -1.0352 34069TIP3 OH273105 2.660 9.740 11.856 0.1930 -0.4125 0.6590 34069TIP3 H173106 2.596 9.669 11.851 -1.3713 0.9020 1.0669 34069TIP3 H273107 2.634 9.791 11.932 -0.7362 2.3834 -1.3378 34070TIP3 OH273108 0.263 4.756 3.478 -0.2230 0.3439 0.0462 34070TIP3 H173109 0.245 4.700 3.553 0.7451 -1.8241 -1.2345 34070TIP3 H273110 0.181 4.757 3.429 0.0598 -0.9616 -0.5007 34071TIP3 OH273111 11.759 10.201 13.486 -0.1841 0.1178 -0.2797 34071TIP3 H173112 11.722 10.289 13.485 0.7533 0.6050 1.7910 34071TIP3 H273113 11.800 10.191 13.400 -3.0244 0.4204 -1.7746 34072TIP3 OH273114 4.180 4.096 13.451 0.3994 0.0206 -0.2865 34072TIP3 H173115 4.236 4.020 13.468 0.0737 -0.4902 -1.4127 34072TIP3 H273116 4.235 4.172 13.474 1.0109 -0.5193 0.0724 34073TIP3 OH273117 9.089 2.226 0.702 0.4180 -0.1360 -0.5474 34073TIP3 H173118 9.181 2.202 0.706 0.3293 -0.4341 -0.2476 34073TIP3 H273119 9.086 2.314 0.740 0.5834 -0.1039 -0.6058 34074TIP3 OH273120 7.675 10.933 10.340 0.0409 -0.0175 0.0709 34074TIP3 H173121 7.734 10.916 10.266 1.0666 0.7256 0.6875 34074TIP3 H273122 7.733 10.934 10.416 -0.3560 3.0971 0.4460 34075TIP3 OH273123 8.553 9.075 13.546 0.0804 -0.2782 -0.0779 34075TIP3 H173124 8.572 9.005 13.483 0.6935 -0.1110 -0.0919 34075TIP3 H273125 8.458 9.073 13.557 -0.0052 -0.4698 -0.8174 34076TIP3 OH273126 2.035 0.840 12.773 -0.5068 0.0443 0.7182 34076TIP3 H173127 1.961 0.800 12.727 0.1864 -1.0944 0.5825 34076TIP3 H273128 2.005 0.848 12.864 -1.3755 1.0675 0.3647 34077TIP3 OH273129 11.618 5.966 13.171 -0.1189 -0.4231 -0.1577 34077TIP3 H173130 11.547 6.010 13.124 -0.6280 -0.0019 0.9867 34077TIP3 H273131 11.669 5.923 13.102 -1.5301 -0.8108 -0.9959 34078TIP3 OH273132 9.081 7.522 1.843 0.2845 -0.0572 -0.0843 34078TIP3 H173133 8.986 7.530 1.834 -0.0190 -2.9032 -0.4400 34078TIP3 H273134 9.096 7.516 1.937 0.1291 0.6006 -0.0181 34079TIP3 OH273135 0.979 9.275 3.193 0.4986 -0.2676 0.1526 34079TIP3 H173136 1.044 9.302 3.258 -0.5757 0.5481 0.9077 34079TIP3 H273137 0.956 9.356 3.147 -0.7574 -0.3322 0.6208 34080TIP3 OH273138 3.737 0.097 11.063 -0.1707 -0.3075 -1.0024 34080TIP3 H173139 3.736 0.057 10.976 0.2260 0.0043 -1.1546 34080TIP3 H273140 3.652 0.142 11.069 -1.0390 -1.9457 -0.4425 34081TIP3 OH273141 6.552 5.003 13.345 -0.3067 0.2740 0.0223 34081TIP3 H173142 6.589 4.948 13.276 1.2940 -1.3318 2.0076 34081TIP3 H273143 6.569 5.093 13.317 1.1435 -0.3547 -1.2277 34082TIP3 OH273144 12.041 4.673 15.381 0.2071 -0.0821 0.1211 34082TIP3 H173145 12.122 4.712 15.414 -0.0639 -0.3888 1.1956 34082TIP3 H273146 11.971 4.722 15.424 -0.1498 -1.0034 0.6350 34083TIP3 OH273147 0.065 11.214 9.850 0.4088 0.2105 -0.0994 34083TIP3 H173148 0.156 11.189 9.868 0.3467 0.5545 0.7370 34083TIP3 H273149 0.035 11.149 9.786 1.1696 -0.0415 -0.2151 34084TIP3 OH273150 7.688 4.345 13.342 -0.2882 -0.2808 -0.2295 34084TIP3 H173151 7.618 4.374 13.401 1.2381 -1.2461 2.1949 34084TIP3 H273152 7.751 4.417 13.343 0.7823 -1.1876 1.1670 34085TIP3 OH273153 10.843 0.332 11.946 -0.4753 0.0973 0.0812 34085TIP3 H173154 10.909 0.381 11.897 0.4210 1.0083 2.0752 34085TIP3 H273155 10.769 0.393 11.955 -0.6290 -0.0582 -0.1432 34086TIP3 OH273156 7.664 7.598 12.221 -0.6906 -0.2781 0.2349 34086TIP3 H173157 7.572 7.583 12.201 -0.0052 -2.5763 -1.6675 34086TIP3 H273158 7.684 7.536 12.291 -0.2801 -0.8891 -0.4032 34087TIP3 OH273159 7.831 3.741 0.737 -0.2718 -0.0580 -0.2949 34087TIP3 H173160 7.819 3.826 0.694 0.9969 -0.0060 -0.5962 34087TIP3 H273161 7.746 3.697 0.728 -1.1620 1.4252 0.4557 34088TIP3 OH273162 7.827 2.824 0.202 -0.3628 -0.0067 0.1897 34088TIP3 H173163 7.918 2.820 0.232 -0.3107 1.7352 0.4084 34088TIP3 H273164 7.833 2.822 0.107 -0.0818 0.2352 0.2020 34089TIP3 OH273165 12.044 6.838 11.548 -0.3440 -0.2977 0.0701 34089TIP3 H173166 11.957 6.877 11.554 -0.2758 -0.0290 -0.5781 34089TIP3 H273167 12.072 6.855 11.458 -0.2477 -1.7102 -0.1996 34090TIP3 OH273168 7.841 9.206 0.642 0.2279 -0.1975 0.1741 34090TIP3 H173169 7.887 9.235 0.563 -0.7498 0.2736 -0.2416 34090TIP3 H273170 7.875 9.263 0.712 -2.2393 2.7433 -0.7566 34091TIP3 OH273171 1.484 1.346 0.672 -0.3107 0.6481 -0.1889 34091TIP3 H173172 1.523 1.418 0.723 0.0867 -0.5554 1.2720 34091TIP3 H273173 1.550 1.324 0.607 -0.5316 1.7445 -0.8048 34092TIP3 OH273174 4.971 4.328 12.328 -0.4732 -0.3209 0.3367 34092TIP3 H173175 5.028 4.399 12.359 -0.0664 -0.1713 -0.7092 34092TIP3 H273176 4.894 4.333 12.385 0.6232 -0.6550 1.9130 34093TIP3 OH273177 8.796 10.426 11.577 -0.1727 -0.9097 -0.5021 34093TIP3 H173178 8.872 10.484 11.566 -0.3815 -0.6377 -0.5308 34093TIP3 H273179 8.724 10.474 11.536 -0.6061 -0.6428 0.5217 34094TIP3 OH273180 10.555 2.268 15.162 0.3782 -0.0354 0.2103 34094TIP3 H173181 10.493 2.333 15.194 1.3363 0.2479 1.5802 34094TIP3 H273182 10.615 2.318 15.105 -1.0206 -0.4451 -1.7248 34095TIP3 OH273183 1.089 10.101 15.232 -0.3056 -0.2506 0.3460 34095TIP3 H173184 1.153 10.092 15.303 1.5215 3.0739 -0.6745 34095TIP3 H273185 1.014 10.144 15.274 0.8499 1.9081 0.3856 34096TIP3 OH273186 8.620 7.340 4.709 -0.5733 -0.0087 -0.3799 34096TIP3 H173187 8.532 7.374 4.695 -0.4938 0.0940 -0.6334 34096TIP3 H273188 8.655 7.325 4.621 -0.0413 0.7156 -0.2969 34097TIP3 OH273189 11.387 7.578 1.706 0.9182 -0.0573 0.7493 34097TIP3 H173190 11.366 7.488 1.731 1.8303 -0.9695 -1.4991 34097TIP3 H273191 11.315 7.604 1.648 0.9731 0.4330 0.9008 34098TIP3 OH273192 6.836 3.356 4.258 0.4110 0.5118 0.1801 34098TIP3 H173193 6.878 3.307 4.328 1.7194 3.7175 1.8775 34098TIP3 H273194 6.807 3.290 4.195 0.3226 -2.4375 3.0909 34099TIP3 OH273195 9.252 2.320 11.589 -0.3377 -0.0870 0.2042 34099TIP3 H173196 9.275 2.231 11.562 -0.2135 -0.6327 2.0276 34099TIP3 H273197 9.165 2.311 11.628 -0.4723 0.6631 0.0907 34100TIP3 OH273198 10.639 10.983 9.716 0.0930 0.4149 -0.7562 34100TIP3 H173199 10.734 10.985 9.707 0.1126 1.9203 -0.4593 34100TIP3 H273200 10.609 11.056 9.661 -0.6326 2.0954 1.7166 34101TIP3 OH273201 6.634 2.174 15.151 0.5286 0.4354 -0.2913 34101TIP3 H173202 6.547 2.175 15.191 -0.1390 0.4896 -1.6785 34101TIP3 H273203 6.694 2.173 15.225 -0.6442 0.6496 0.7039 34102TIP3 OH273204 1.664 0.076 14.643 -0.0276 -0.2270 -0.2722 34102TIP3 H173205 1.703 0.151 14.687 -0.1035 -0.1123 -0.3997 34102TIP3 H273206 1.608 0.036 14.709 -0.4689 0.1914 -0.3914 34103TIP3 OH273207 1.254 9.463 2.488 -0.5320 -0.2270 0.3744 34103TIP3 H173208 1.227 9.522 2.418 -1.2158 -0.6826 0.2433 34103TIP3 H273209 1.201 9.489 2.564 -1.8558 -1.5175 -0.0504 34104TIP3 OH273210 1.950 9.698 2.458 0.5055 -0.1030 0.4569 34104TIP3 H173211 1.890 9.772 2.461 -0.1865 -0.6261 -0.0287 34104TIP3 H273212 1.906 9.629 2.507 -0.7111 -1.4499 -2.2889 34105TIP3 OH273213 9.517 8.121 13.049 0.2993 -0.2136 0.0707 34105TIP3 H173214 9.524 8.090 12.959 -0.0400 0.7916 -0.3160 34105TIP3 H273215 9.570 8.201 13.051 -0.6873 0.4575 0.4239 34106TIP3 OH273216 9.229 8.027 10.944 -0.1071 -0.1983 0.2952 34106TIP3 H173217 9.140 8.026 10.980 -0.0141 -0.8024 0.5272 34106TIP3 H273218 9.256 8.119 10.947 -0.6932 -0.0232 0.3015 34107TIP3 OH273219 0.637 1.622 0.549 -0.4398 0.3360 -0.5788 34107TIP3 H173220 0.660 1.715 0.552 2.7185 -0.3505 -0.0129 34107TIP3 H273221 0.637 1.600 0.456 1.8390 0.3474 -0.6503 34108TIP3 OH273222 5.204 0.152 2.447 0.4356 -0.3014 0.0161 34108TIP3 H173223 5.109 0.141 2.453 0.4258 -0.5054 -0.4896 34108TIP3 H273224 5.225 0.212 2.518 0.1478 -1.5454 1.1905 34109TIP3 OH273225 8.175 0.959 4.457 -0.6645 -0.7133 -0.0564 34109TIP3 H173226 8.209 0.998 4.537 1.2836 -1.9360 -0.2312 34109TIP3 H273227 8.129 1.030 4.413 1.0905 0.8812 0.5717 34110TIP3 OH273228 6.162 11.753 11.940 0.2209 -0.0128 0.0503 34110TIP3 H173229 6.253 11.763 11.968 0.4965 -1.6500 -0.1913 34110TIP3 H273230 6.166 11.763 11.844 0.2844 -0.8634 -0.0442 34111TIP3 OH273231 3.247 11.723 15.227 -0.1271 -0.5279 -0.1996 34111TIP3 H173232 3.172 11.715 15.169 0.2346 -1.9081 -0.4954 34111TIP3 H273233 3.318 11.753 15.170 -0.6512 1.8086 0.2700 34112TIP3 OH273234 6.001 4.941 14.103 0.9047 0.0069 0.1040 34112TIP3 H173235 6.014 4.926 14.197 0.8551 -2.1071 -0.1655 34112TIP3 H273236 6.084 4.913 14.063 0.9448 0.9326 -0.5070 34113TIP3 OH273237 3.119 7.121 1.144 -0.5370 -0.2273 -0.0233 34113TIP3 H173238 3.189 7.062 1.118 0.1496 0.7812 -0.5105 34113TIP3 H273239 3.044 7.064 1.160 0.1483 -1.2361 -0.3611 34114TIP3 OH273240 11.395 1.560 10.197 -0.2479 0.0667 -0.2373 34114TIP3 H173241 11.344 1.640 10.189 0.4352 0.6363 0.9054 34114TIP3 H273242 11.439 1.568 10.281 0.5621 -1.0826 -0.5335 34115TIP3 OH273243 11.633 0.813 9.404 -1.0283 -0.1625 -0.3180 34115TIP3 H173244 11.559 0.873 9.402 -0.4540 0.6201 0.6796 34115TIP3 H273245 11.625 0.761 9.324 -1.3267 1.5055 -1.4094 34116TIP3 OH273246 9.370 1.062 10.336 -0.5668 -0.0443 -0.0600 34116TIP3 H173247 9.348 1.001 10.406 -0.2966 0.6135 0.6199 34116TIP3 H273248 9.464 1.076 10.345 -0.0721 -1.7031 -2.0144 34117TIP3 OH273249 3.983 9.110 13.515 0.0246 -0.3062 -0.1057 34117TIP3 H173250 4.025 9.182 13.562 0.4840 -0.4655 -0.2665 34117TIP3 H273251 3.985 9.137 13.423 -0.8532 -0.0036 -0.0463 34118TIP3 OH273252 9.843 2.153 12.907 -0.0158 0.3140 0.0558 34118TIP3 H173253 9.877 2.082 12.853 -0.2993 0.8031 -0.7862 34118TIP3 H273254 9.894 2.148 12.988 0.5173 -0.3412 -0.3092 34119TIP3 OH273255 11.420 2.898 6.293 0.5643 -0.5314 0.3557 34119TIP3 H173256 11.471 2.858 6.363 -1.9436 -0.3905 2.3970 34119TIP3 H273257 11.329 2.879 6.315 -0.4104 0.6423 -2.2074 34120TIP3 OH273258 1.737 6.406 4.389 0.1809 -0.0960 -0.3247 34120TIP3 H173259 1.735 6.470 4.317 0.3866 -0.1225 -0.3522 34120TIP3 H273260 1.827 6.406 4.419 0.0310 0.1217 0.1228 34121TIP3 OH273261 3.024 10.954 1.020 -0.1236 -0.6347 0.2169 34121TIP3 H173262 2.998 10.877 0.970 -0.5049 -1.7630 2.0510 34121TIP3 H273263 2.942 11.000 1.039 0.0026 -0.2921 -0.0511 34122TIP3 OH273264 8.844 5.840 11.323 -0.2704 0.5813 0.2430 34122TIP3 H173265 8.788 5.787 11.380 -0.4784 1.2975 0.7180 34122TIP3 H273266 8.802 5.835 11.237 -0.3502 0.0783 0.3050 34123TIP3 OH273267 1.529 0.880 6.011 -0.4624 0.1421 0.4676 34123TIP3 H173268 1.439 0.909 6.025 -1.1254 -1.4883 -0.1998 34123TIP3 H273269 1.555 0.922 5.929 -1.0550 -0.3318 0.0266 34124TIP3 OH273270 7.879 3.523 0.163 -0.3043 0.0556 -0.0795 34124TIP3 H173271 7.900 3.454 0.101 -0.7288 0.9049 -1.1911 34124TIP3 H273272 7.944 3.514 0.233 -1.6137 -2.8158 0.9295 34125TIP3 OH273273 8.992 5.653 14.567 -0.5401 0.0776 -0.1775 34125TIP3 H173274 8.984 5.579 14.628 -0.6469 2.2715 2.6807 34125TIP3 H273275 9.074 5.696 14.592 -1.2310 1.7885 -0.7174 34126TIP3 OH273276 7.215 3.025 1.752 0.0091 0.4875 0.3542 34126TIP3 H173277 7.302 3.018 1.793 -0.6743 0.2027 1.8191 34126TIP3 H273278 7.183 2.934 1.748 -0.6600 0.6935 0.8446 34127TIP3 OH273279 6.365 5.453 1.226 0.0502 -0.5766 0.0536 34127TIP3 H173280 6.271 5.462 1.214 -0.0625 0.2692 1.2721 34127TIP3 H273281 6.398 5.421 1.142 -1.1757 0.2206 -0.7660 34128TIP3 OH273282 5.847 11.292 3.144 0.1608 0.2991 -0.5267 34128TIP3 H173283 5.845 11.382 3.114 -0.1328 0.5852 0.3419 34128TIP3 H273284 5.895 11.245 3.075 1.7357 1.3933 -0.2358 34129TIP3 OH273285 10.005 10.111 2.827 -0.4197 0.0611 0.3908 34129TIP3 H173286 10.048 10.067 2.900 -0.5464 1.5156 1.3796 34129TIP3 H273287 9.926 10.150 2.865 0.4734 2.4692 -0.0046 34130TIP3 OH273288 9.412 8.171 3.675 0.2586 0.2403 -0.4479 34130TIP3 H173289 9.420 8.092 3.621 -1.8183 -0.1894 -0.1973 34130TIP3 H273290 9.389 8.139 3.762 -3.3663 1.1193 -0.9394 34131TIP3 OH273291 0.237 0.854 0.112 0.2919 -0.7156 -0.8308 34131TIP3 H173292 0.155 0.838 0.160 1.6063 -1.3040 1.3489 34131TIP3 H273293 0.233 0.948 0.091 0.0762 -0.1838 1.3549 34132TIP3 OH273294 4.919 1.395 15.020 0.1201 0.0001 -0.1475 34132TIP3 H173295 4.870 1.379 14.939 -0.4399 -0.9781 0.3635 34132TIP3 H273296 4.978 1.319 15.027 0.5492 0.3500 0.0909 34133TIP3 OH273297 8.638 5.869 14.715 0.2963 -0.2396 -0.3040 34133TIP3 H173298 8.691 5.866 14.636 0.1706 -0.0266 -0.3959 34133TIP3 H273299 8.690 5.919 14.778 0.5815 -0.7633 -0.1097 34134TIP3 OH273300 4.356 4.044 5.689 0.1735 0.3989 -0.1508 34134TIP3 H173301 4.413 4.079 5.621 1.3011 -0.5147 0.2950 34134TIP3 H273302 4.299 3.982 5.643 -1.2471 2.1010 -0.7881 34135TIP3 OH273303 9.043 11.371 9.569 0.0118 -0.0946 -0.4648 34135TIP3 H173304 9.074 11.457 9.542 0.8788 -0.0357 0.6745 34135TIP3 H273305 9.122 11.323 9.593 -0.6298 -0.5061 0.9033 34136TIP3 OH273306 1.400 9.654 6.440 0.1065 0.0608 -0.0154 34136TIP3 H173307 1.419 9.691 6.354 0.9205 -1.1816 -0.3890 34136TIP3 H273308 1.473 9.680 6.495 -1.0880 2.0588 0.7303 34137TIP3 OH273309 5.461 8.141 15.283 -0.4275 -0.6649 0.0360 34137TIP3 H173310 5.413 8.222 15.297 0.6470 -0.2526 1.4971 34137TIP3 H273311 5.512 8.156 15.204 -0.2874 0.0586 0.2625 34138TIP3 OH273312 9.803 5.027 2.898 -0.4568 0.4784 -0.6869 34138TIP3 H173313 9.833 4.951 2.850 -2.7741 -0.6318 -0.5352 34138TIP3 H273314 9.858 5.030 2.977 -0.3513 -1.0739 -0.6842 34139TIP3 OH273315 8.640 6.733 5.938 0.4706 0.6673 -0.0165 34139TIP3 H173316 8.650 6.702 6.028 1.3344 1.9194 0.3459 34139TIP3 H273317 8.623 6.654 5.888 -1.3319 0.0727 1.4100 34140TIP3 OH273318 11.043 9.887 13.032 0.3901 -0.4063 0.2056 34140TIP3 H173319 11.066 9.895 12.939 -1.5507 -0.7512 -0.3459 34140TIP3 H273320 11.010 9.974 13.055 -0.4907 -0.7186 0.1534 34141TIP3 OH273321 9.365 0.375 10.766 0.6192 0.0100 -0.0432 34141TIP3 H173322 9.275 0.406 10.757 0.2562 -1.1897 -0.7909 34141TIP3 H273323 9.419 0.453 10.753 -0.2541 0.3471 -1.9018 34142TIP3 OH273324 6.868 8.998 11.848 0.3326 -0.0843 0.2299 34142TIP3 H173325 6.860 9.070 11.785 -2.0314 -1.6004 -1.3672 34142TIP3 H273326 6.796 9.011 11.909 -1.7941 -2.2899 -1.5695 34143TIP3 OH273327 4.890 9.322 12.609 -0.2827 -0.2432 -0.5243 34143TIP3 H173328 4.844 9.251 12.653 0.0534 -0.4584 -0.5154 34143TIP3 H273329 4.983 9.305 12.627 -0.2319 0.5862 0.0731 34144TIP3 OH273330 8.232 8.505 13.201 0.2153 -0.2644 -0.0482 34144TIP3 H173331 8.199 8.425 13.241 -0.9599 -0.1556 -0.7377 34144TIP3 H273332 8.323 8.486 13.179 -0.5969 -2.2101 -2.1634 34145TIP3 OH273333 7.868 2.447 10.579 -0.0427 0.3302 0.5265 34145TIP3 H173334 7.919 2.485 10.650 -0.4564 2.2917 -0.1739 34145TIP3 H273335 7.841 2.522 10.526 1.0928 -1.1303 -2.2974 34146TIP3 OH273336 3.365 4.225 4.395 -0.4745 -0.0203 -1.0888 34146TIP3 H173337 3.426 4.208 4.324 0.3875 -0.8965 -0.1850 34146TIP3 H273338 3.290 4.168 4.377 -0.7270 0.5347 -1.8306 34147TIP3 OH273339 2.294 11.844 12.830 -0.3258 -0.3327 -0.9687 34147TIP3 H173340 2.285 11.800 12.746 0.1959 -1.1297 -0.6216 34147TIP3 H273341 2.226 11.806 12.885 0.1408 -0.7393 -0.6601 34148TIP3 OH273342 5.724 7.963 13.942 -0.3932 0.2121 0.0774 34148TIP3 H173343 5.797 7.995 13.889 -0.9521 -0.4372 -1.1243 34148TIP3 H273344 5.734 7.868 13.942 -2.5655 -0.0998 -2.1723 34149TIP3 OH273345 8.761 6.032 13.838 -0.0979 0.3126 -0.3177 34149TIP3 H173346 8.782 6.126 13.835 -1.5526 0.7190 1.0253 34149TIP3 H273347 8.673 6.025 13.802 -0.1512 -0.4823 -0.0641 34150TIP3 OH273348 4.433 6.692 11.418 0.0446 -0.0419 0.4521 34150TIP3 H173349 4.472 6.641 11.347 0.6734 1.0017 0.0135 34150TIP3 H273350 4.509 6.728 11.465 -0.3645 -0.6434 1.6176 34151TIP3 OH273351 6.640 1.437 11.367 0.1899 -0.0080 -0.0285 34151TIP3 H173352 6.599 1.490 11.435 -0.3510 0.3906 -0.6562 34151TIP3 H273353 6.696 1.498 11.320 -0.5755 0.0615 -0.8680 34152TIP3 OH273354 8.628 3.880 0.573 0.3183 -0.1619 -0.0275 34152TIP3 H173355 8.588 3.870 0.660 2.4225 -0.2780 1.0019 34152TIP3 H273356 8.649 3.790 0.547 2.2605 0.0393 0.6873 34153TIP3 OH273357 0.775 7.066 10.957 0.1929 -0.1465 -0.3978 34153TIP3 H173358 0.862 7.027 10.956 0.3663 0.2100 -2.0783 34153TIP3 H273359 0.792 7.161 10.959 -0.1837 -0.0950 0.7088 34154TIP3 OH273360 8.777 9.892 11.563 0.4310 0.0452 0.0301 34154TIP3 H173361 8.761 9.983 11.590 0.4668 -0.3968 1.6226 34154TIP3 H273362 8.739 9.887 11.475 0.0959 1.5043 0.0599 34155TIP3 OH273363 6.057 11.781 12.177 -0.1604 0.1516 0.0685 34155TIP3 H173364 6.060 11.876 12.174 -1.0579 0.1863 0.0032 34155TIP3 H273365 6.093 11.752 12.094 -0.9145 0.4661 -0.3743 34156TIP3 OH273366 0.311 11.100 0.693 0.7050 0.1159 -0.1051 34156TIP3 H173367 0.363 11.179 0.712 -0.4427 0.8937 -0.1040 34156TIP3 H273368 0.221 11.125 0.712 0.4254 -1.5642 0.9938 34157TIP3 OH273369 1.161 6.499 9.789 0.8577 -0.0921 0.1506 34157TIP3 H173370 1.074 6.537 9.775 0.3050 -0.4734 2.1475 34157TIP3 H273371 1.191 6.538 9.872 1.3584 -2.0671 0.9545 34158TIP3 OH273372 1.728 0.470 12.214 0.4534 -0.5099 -0.5387 34158TIP3 H173373 1.687 0.396 12.169 0.3900 -0.5069 -0.4865 34158TIP3 H273374 1.766 0.432 12.293 1.1824 -0.6387 -0.9471 34159TIP3 OH273375 9.110 11.852 1.739 0.0026 0.5097 0.4730 34159TIP3 H173376 9.171 11.877 1.669 1.4524 -0.3528 1.3815 34159TIP3 H273377 9.074 11.769 1.710 -0.9775 1.1351 -0.1786 34160TIP3 OH273378 5.274 4.589 3.203 -0.2426 0.6060 -0.3945 34160TIP3 H173379 5.273 4.659 3.268 0.8651 -0.7842 1.2090 34160TIP3 H273380 5.264 4.634 3.119 -0.1062 2.6152 0.6049 34161TIP3 OH273381 8.887 0.180 10.777 0.0901 -0.0756 0.4861 34161TIP3 H173382 8.919 0.195 10.866 1.9665 2.9697 -0.5496 34161TIP3 H273383 8.796 0.211 10.779 -0.1169 -0.7189 1.4950 34162TIP3 OH273384 7.715 6.812 14.397 -0.7997 -0.2428 -0.0470 34162TIP3 H173385 7.708 6.887 14.338 -2.0261 -1.3995 -1.4321 34162TIP3 H273386 7.625 6.790 14.419 -0.4493 -1.2518 0.4323 34163TIP3 OH273387 7.797 0.357 2.883 0.2782 0.5625 -0.3314 34163TIP3 H173388 7.747 0.283 2.849 -0.3650 0.0597 1.5601 34163TIP3 H273389 7.730 0.424 2.902 0.3696 0.1555 1.5479 34164TIP3 OH273390 12.119 9.890 0.330 0.0228 -0.3043 0.4769 34164TIP3 H173391 0.052 9.960 0.361 0.4786 -0.1817 -0.5951 34164TIP3 H273392 12.032 9.912 0.363 0.3462 0.2274 0.9869 34165TIP3 OH273393 4.275 5.219 11.402 -0.0075 -0.4178 0.0257 34165TIP3 H173394 4.257 5.221 11.308 0.1037 0.3702 0.0186 34165TIP3 H273395 4.321 5.300 11.420 1.0012 -1.0912 0.5691 34166TIP3 OH273396 10.097 3.366 5.982 0.0041 0.2918 -0.2148 34166TIP3 H173397 10.034 3.335 5.917 -0.3545 2.4811 -0.9864 34166TIP3 H273398 10.138 3.286 6.015 -3.0425 -1.2387 0.2246 34167TIP3 OH273399 10.608 7.488 11.887 0.0275 -0.4912 -0.2623 34167TIP3 H173400 10.549 7.414 11.876 0.9997 -1.0313 -2.1977 34167TIP3 H273401 10.556 7.564 11.861 -0.2455 -0.7750 -0.5485 34168TIP3 OH273402 1.442 5.350 0.547 -0.1072 0.1396 -0.3072 34168TIP3 H173403 1.402 5.279 0.598 1.1891 -2.2237 -2.3451 34168TIP3 H273404 1.484 5.306 0.474 -1.1861 3.2241 -3.0518 34169TIP3 OH273405 10.381 6.425 10.459 -0.1533 -0.2142 -0.0455 34169TIP3 H173406 10.371 6.515 10.429 -2.9071 -0.6412 -0.6908 34169TIP3 H273407 10.348 6.426 10.549 1.1790 -0.3293 0.4615 34170TIP3 OH273408 1.216 11.396 10.344 -0.0909 -0.0064 0.6276 34170TIP3 H173409 1.205 11.391 10.249 1.1213 0.6759 0.4284 34170TIP3 H273410 1.162 11.470 10.371 0.4219 0.4999 0.2967 34171TIP3 OH273411 9.031 11.569 10.286 -0.7195 0.1917 0.4584 34171TIP3 H173412 9.100 11.560 10.351 0.3728 0.3848 -0.6346 34171TIP3 H273413 9.012 11.663 10.285 -2.2458 -0.0453 1.9568 34172TIP3 OH273414 3.032 9.578 13.690 -0.5084 -0.2273 0.1245 34172TIP3 H173415 3.037 9.550 13.781 0.5871 -2.5032 -0.5584 34172TIP3 H273416 3.064 9.503 13.640 -0.7302 1.0832 -2.1272 34173TIP3 OH273417 12.101 2.370 14.847 -0.2372 0.1933 0.4926 34173TIP3 H173418 0.031 2.448 14.860 0.2928 -0.2260 0.8962 34173TIP3 H273419 12.026 2.382 14.905 0.5151 -0.1895 1.6011 34174TIP3 OH273420 11.331 5.507 11.812 0.0440 0.1083 -0.4416 34174TIP3 H173421 11.265 5.573 11.790 0.4042 1.1806 1.4054 34174TIP3 H273422 11.287 5.448 11.872 0.6617 0.7332 0.6686 34175TIP3 OH273423 9.666 8.406 14.154 0.6556 0.2159 -0.1659 34175TIP3 H173424 9.753 8.391 14.190 0.2470 -1.1725 0.3202 34175TIP3 H273425 9.642 8.322 14.114 -1.3914 -0.2202 1.7721 34176TIP3 OH273426 6.124 3.514 0.623 0.4488 0.3261 -0.1899 34176TIP3 H173427 6.054 3.498 0.559 -0.7963 0.2398 1.1402 34176TIP3 H273428 6.139 3.609 0.619 1.8412 0.0870 -2.0207 34177TIP3 OH273429 2.161 6.327 0.378 0.0021 -0.7194 -0.5530 34177TIP3 H173430 2.237 6.282 0.340 -0.0805 -0.6916 -0.7563 34177TIP3 H273431 2.101 6.337 0.304 0.5890 0.9601 -0.8629 34178TIP3 OH273432 0.471 6.776 3.962 -0.2636 -0.2231 -0.6007 34178TIP3 H173433 0.450 6.765 3.869 1.1443 1.4940 -1.1942 34178TIP3 H273434 0.515 6.861 3.966 -1.0369 0.1324 1.7924 34179TIP3 OH273435 10.303 4.100 15.263 0.0040 -0.2687 0.1515 34179TIP3 H173436 10.306 4.190 15.231 -0.9742 -0.4257 -0.4206 34179TIP3 H273437 10.358 4.101 15.341 -0.7490 1.0585 0.7118 34180TIP3 OH273438 10.455 2.023 3.943 -0.1316 0.3939 -0.1012 34180TIP3 H173439 10.463 2.064 3.857 -2.2852 -0.3427 -0.7259 34180TIP3 H273440 10.474 1.930 3.928 -3.0706 -0.2687 -0.4541 34181TIP3 OH273441 1.758 1.118 5.379 -0.6909 0.9611 0.3214 34181TIP3 H173442 1.782 1.211 5.379 0.1597 0.7544 0.4274 34181TIP3 H273443 1.768 1.090 5.288 -0.8972 0.9611 0.2985 34182TIP3 OH273444 6.912 7.259 14.556 0.1501 0.2960 0.4021 34182TIP3 H173445 6.851 7.328 14.583 -0.5815 0.3967 -1.3904 34182TIP3 H273446 6.915 7.266 14.461 3.4928 0.7216 0.4396 34183TIP3 OH273447 8.577 10.287 2.316 -0.2275 0.0003 -0.4027 34183TIP3 H173448 8.642 10.357 2.306 0.8281 -1.0138 -0.9313 34183TIP3 H273449 8.600 10.245 2.399 -0.5887 -0.0070 -0.3032 34184TIP3 OH273450 1.307 8.756 3.409 -0.6714 -0.5737 0.3519 34184TIP3 H173451 1.243 8.686 3.391 -1.8441 0.3077 0.9543 34184TIP3 H273452 1.268 8.834 3.370 -0.4703 0.1913 1.6418 34185TIP3 OH273453 6.146 9.960 13.836 0.2298 -0.3707 0.1850 34185TIP3 H173454 6.171 9.893 13.772 -0.4159 -1.2678 0.8497 34185TIP3 H273455 6.068 10.001 13.799 0.6678 0.0740 -0.2580 34186TIP3 OH273456 3.455 1.344 10.110 -0.2690 -0.2816 0.0948 34186TIP3 H173457 3.465 1.433 10.074 -0.5900 0.0605 0.8336 34186TIP3 H273458 3.467 1.287 10.035 0.8759 0.3458 -0.2323 34187TIP3 OH273459 2.547 2.291 0.798 -0.0133 1.1128 0.3207 34187TIP3 H173460 2.570 2.383 0.785 0.4879 1.1374 1.2507 34187TIP3 H273461 2.578 2.271 0.887 -0.4399 0.1469 0.2692 34188TIP3 OH273462 5.651 10.044 12.830 -0.0400 0.3122 0.0634 34188TIP3 H173463 5.598 9.965 12.834 -1.0309 0.9926 0.8642 34188TIP3 H273464 5.592 10.112 12.798 0.2287 1.1597 1.3026 34189TIP3 OH273465 2.442 1.962 2.511 0.1428 0.1076 0.6424 34189TIP3 H173466 2.443 1.900 2.583 -0.0437 -0.5991 0.0539 34189TIP3 H273467 2.364 2.016 2.526 0.0912 -0.0502 0.9467 34190TIP3 OH273468 0.796 2.843 14.750 0.1291 -0.3762 -0.3750 34190TIP3 H173469 0.741 2.915 14.781 -0.0037 -0.8473 0.5290 34190TIP3 H273470 0.795 2.851 14.655 1.6400 1.9547 -0.2960 34191TIP3 OH273471 8.267 2.389 2.384 0.5432 -0.6810 0.6304 34191TIP3 H173472 8.341 2.416 2.330 -1.5111 0.6350 -1.7340 34191TIP3 H273473 8.240 2.304 2.348 -0.6727 0.0786 -0.3241 34192TIP3 OH273474 4.323 10.373 13.844 -0.1094 -0.2343 0.2369 34192TIP3 H173475 4.309 10.398 13.753 2.3257 -0.7166 -0.3336 34192TIP3 H273476 4.336 10.278 13.842 1.3404 -0.0783 0.8516 34193TIP3 OH273477 9.992 1.101 1.553 0.3740 0.3543 -0.3512 34193TIP3 H173478 9.902 1.068 1.552 0.6231 -0.5908 2.2911 34193TIP3 H273479 9.983 1.195 1.566 -0.2359 0.2149 0.2742 34194TIP3 OH273480 11.533 2.330 4.834 0.1874 -0.1539 0.7559 34194TIP3 H173481 11.546 2.390 4.907 -0.8905 0.2036 0.6738 34194TIP3 H273482 11.539 2.386 4.756 2.1985 -0.6675 0.4837 34195TIP3 OH273483 10.436 9.944 11.963 -0.3550 0.1009 0.3235 34195TIP3 H173484 10.462 10.036 11.959 -0.0381 0.0290 0.6283 34195TIP3 H273485 10.341 9.945 11.951 -0.5168 0.5731 1.4987 34196TIP3 OH273486 10.510 4.423 1.336 -0.6475 0.3863 0.1797 34196TIP3 H173487 10.565 4.417 1.414 -1.0605 -2.2435 0.3397 34196TIP3 H273488 10.571 4.420 1.262 -0.4216 0.1958 0.3744 34197TIP3 OH273489 11.587 1.271 9.339 -0.5553 0.2428 -0.3247 34197TIP3 H173490 11.551 1.346 9.386 0.7272 -1.2021 3.3741 34197TIP3 H273491 11.679 1.293 9.325 -0.3258 -0.3592 0.2035 34198TIP3 OH273492 10.202 9.169 5.907 0.0463 0.3706 -0.0734 34198TIP3 H173493 10.226 9.077 5.917 0.8670 0.5261 -0.5345 34198TIP3 H273494 10.251 9.214 5.975 -0.4974 0.4566 0.2724 34199TIP3 OH273495 7.525 2.193 11.506 0.7639 0.0140 0.0283 34199TIP3 H173496 7.606 2.157 11.542 0.0750 0.0505 1.7087 34199TIP3 H273497 7.529 2.286 11.525 -0.9107 -0.3672 2.8364 34200TIP3 OH273498 1.509 10.636 3.534 0.3129 0.2410 0.0705 34200TIP3 H173499 1.549 10.553 3.562 2.0851 0.7617 -0.7546 34200TIP3 H273500 1.482 10.678 3.616 -2.4841 -1.9640 0.4237 34201TIP3 OH273501 3.864 7.103 10.993 -0.5773 -0.3169 0.8871 34201TIP3 H173502 3.957 7.118 10.976 -0.7506 0.5469 0.6882 34201TIP3 H273503 3.854 7.122 11.087 -0.8833 1.3528 0.5464 34202TIP3 OH273504 0.401 9.950 0.079 -0.6140 0.3862 -0.5608 34202TIP3 H173505 0.340 9.925 0.009 -1.1061 2.5029 -0.9567 34202TIP3 H273506 0.345 9.976 0.152 -0.1308 0.2336 -0.1304 34203TIP3 OH273507 10.977 9.620 13.561 -0.8588 0.1499 0.3922 34203TIP3 H173508 10.902 9.588 13.512 -0.1229 1.2221 -1.5186 34203TIP3 H273509 11.053 9.596 13.508 -0.1691 3.5511 -0.3799 34204TIP3 OH273510 11.507 10.231 13.066 0.1157 0.0548 0.2701 34204TIP3 H173511 11.478 10.140 13.071 -0.9880 0.4281 1.0636 34204TIP3 H273512 11.481 10.260 12.979 -0.9434 0.0541 0.5755 34205TIP3 OH273513 9.135 4.179 1.017 -0.0353 0.1776 0.2825 34205TIP3 H173514 9.148 4.089 0.987 1.3894 0.5330 -0.2290 34205TIP3 H273515 9.196 4.189 1.090 -0.4973 0.6084 0.6184 34206TIP3 OH273516 8.042 10.475 11.638 -0.6253 -0.0461 -0.3239 34206TIP3 H173517 8.080 10.557 11.670 1.7172 -1.0036 -0.4502 34206TIP3 H273518 8.000 10.499 11.555 -1.0969 1.2318 0.2502 34207TIP3 OH273519 10.988 1.080 9.803 0.4541 0.7079 0.1058 34207TIP3 H173520 11.017 1.102 9.714 0.6111 -1.1646 -0.3602 34207TIP3 H273521 11.069 1.067 9.852 0.5393 -2.3847 -0.6343 34208TIP3 OH273522 6.825 0.131 3.174 0.1242 0.3187 -0.2404 34208TIP3 H173523 6.885 0.170 3.238 1.9947 -2.3336 -0.2231 34208TIP3 H273524 6.875 0.061 3.133 -1.9388 0.0975 -2.6654 34209TIP3 OH273525 3.418 6.703 13.552 0.4927 -0.3695 -0.1328 34209TIP3 H173526 3.499 6.729 13.508 0.7356 2.0024 1.5518 34209TIP3 H273527 3.444 6.630 13.608 1.2783 -0.1638 -0.2149 34210TIP3 OH273528 3.777 1.889 0.286 0.2245 -0.4915 -0.6102 34210TIP3 H173529 3.733 1.885 0.371 1.7638 -0.3068 0.2396 34210TIP3 H273530 3.834 1.812 0.284 2.1872 0.8600 -0.2632 34211TIP3 OH273531 0.144 5.943 6.296 0.2849 -0.6594 -0.3390 34211TIP3 H173532 0.101 6.016 6.342 1.0587 -1.1002 1.1590 34211TIP3 H273533 0.237 5.956 6.314 0.6290 -0.8255 -1.8908 34212TIP3 OH273534 0.299 7.513 5.628 0.1803 0.2085 0.2843 34212TIP3 H173535 0.250 7.581 5.675 0.8150 0.3772 0.7118 34212TIP3 H273536 0.249 7.433 5.644 -1.6541 0.8293 -1.7849 34213TIP3 OH273537 7.577 8.319 10.795 0.5569 -0.0556 0.4986 34213TIP3 H173538 7.494 8.352 10.827 -0.9849 -0.5004 -2.6418 34213TIP3 H273539 7.595 8.242 10.849 -0.8487 0.2698 1.4839 34214TIP3 OH273540 5.793 8.731 10.467 -0.3281 -0.2587 0.2880 34214TIP3 H173541 5.770 8.706 10.378 -0.3592 -2.4071 0.8410 34214TIP3 H273542 5.714 8.773 10.502 0.5990 3.3774 -1.5398 34215TIP3 OH273543 8.283 2.580 9.555 0.3044 -0.8540 0.3141 34215TIP3 H173544 8.234 2.602 9.476 0.1404 -0.8928 0.4036 34215TIP3 H273545 8.274 2.657 9.611 -0.8090 -1.3692 0.8951 34216TIP3 OH273546 7.377 6.444 11.235 0.0388 0.3414 -0.1424 34216TIP3 H173547 7.355 6.386 11.161 0.0762 -0.8939 0.7886 34216TIP3 H273548 7.470 6.461 11.224 0.4086 -1.1268 0.4565 34217TIP3 OH273549 7.410 6.166 12.629 0.6060 -0.4870 -0.7126 34217TIP3 H173550 7.333 6.215 12.598 0.7570 0.0724 -0.2113 34217TIP3 H273551 7.419 6.094 12.566 -0.1133 -0.3507 -0.9833 34218TIP3 OH273552 3.621 8.202 4.906 -0.3451 0.1578 -0.5506 34218TIP3 H173553 3.664 8.288 4.902 -0.7578 0.3041 -2.8373 34218TIP3 H273554 3.664 8.158 4.980 2.3417 1.0299 -1.4689 34219TIP3 OH273555 6.727 1.201 1.122 -0.1681 -0.6645 0.4033 34219TIP3 H173556 6.726 1.162 1.209 1.4211 -0.6465 0.4616 34219TIP3 H273557 6.768 1.134 1.067 -0.3978 -0.3450 -0.1618 34220TIP3 OH273558 4.873 2.774 3.507 -0.2985 0.3653 -0.7927 34220TIP3 H173559 4.916 2.852 3.472 0.0798 -0.2199 -1.6728 34220TIP3 H273560 4.925 2.751 3.584 -0.4210 0.9856 -0.5203 34221TIP3 OH273561 7.630 4.152 12.240 -0.2452 0.1611 -0.2088 34221TIP3 H173562 7.662 4.238 12.212 0.8826 -0.5260 -1.0959 34221TIP3 H273563 7.660 4.144 12.331 0.3163 0.3793 -0.3726 34222TIP3 OH273564 3.630 9.052 15.135 0.5177 0.0179 0.0793 34222TIP3 H173565 3.683 9.040 15.055 1.6507 0.4828 0.7332 34222TIP3 H273566 3.601 9.143 15.132 -1.0630 -0.4737 -0.7311 34223TIP3 OH273567 5.416 3.917 11.743 -0.0367 -0.6088 0.3257 34223TIP3 H173568 5.429 3.823 11.755 1.0283 -0.7357 -1.5043 34223TIP3 H273569 5.424 3.931 11.649 -1.6174 1.1276 0.3725 34224TIP3 OH273570 6.969 4.711 4.697 0.4459 0.0224 -0.2112 34224TIP3 H173571 6.904 4.710 4.767 1.5522 0.7262 0.8670 34224TIP3 H273572 7.000 4.621 4.690 1.3672 0.2005 1.2412 34225TIP3 OH273573 3.749 11.070 13.878 -0.4248 -0.5735 0.3136 34225TIP3 H173574 3.695 11.129 13.825 1.5082 -1.7837 -3.3874 34225TIP3 H273575 3.804 11.129 13.930 1.8161 1.2243 -3.5934 34226TIP3 OH273576 11.374 3.738 13.636 0.6365 0.0968 -0.7095 34226TIP3 H173577 11.337 3.827 13.635 2.1213 0.7406 -0.3363 34226TIP3 H273578 11.457 3.747 13.683 0.6316 -1.5716 -0.3429 34227TIP3 OH273579 1.189 1.949 12.681 0.4954 -0.1828 0.4016 34227TIP3 H173580 1.210 2.042 12.690 0.8943 -0.0403 -1.5639 34227TIP3 H273581 1.263 1.913 12.632 -0.6616 -1.0623 -0.7796 34228TIP3 OH273582 11.271 0.045 12.085 -0.1835 -0.4703 0.4064 34228TIP3 H173583 11.318 0.011 12.162 -0.6304 -1.9818 0.0500 34228TIP3 H273584 11.186 0.071 12.120 -0.7535 -2.0845 0.2938 34229TIP3 OH273585 11.380 5.904 15.335 -0.4525 0.1568 -0.2898 34229TIP3 H173586 11.355 5.827 15.284 -0.6701 -0.6606 1.0038 34229TIP3 H273587 11.309 5.914 15.399 -0.3650 1.3727 -0.3485 34230TIP3 OH273588 4.301 9.598 4.935 0.1127 0.1879 -0.0721 34230TIP3 H173589 4.307 9.530 4.868 0.4825 -0.4982 0.6349 34230TIP3 H273590 4.390 9.633 4.940 0.0530 0.3342 -0.0398 34231TIP3 OH273591 11.314 11.993 3.848 0.1871 -0.1808 0.4615 34231TIP3 H173592 11.373 12.014 3.921 -1.2968 -0.5909 1.8225 34231TIP3 H273593 11.269 11.913 3.876 0.0616 -0.7455 -1.2255 34232TIP3 OH273594 0.365 11.784 12.742 0.0863 0.1254 -0.4800 34232TIP3 H173595 0.379 11.878 12.733 1.0067 -0.0147 -0.6345 34232TIP3 H273596 0.388 11.765 12.833 -1.9807 0.3399 0.1414 34233TIP3 OH273597 8.024 0.361 13.681 -0.3157 0.2997 -0.5205 34233TIP3 H173598 8.074 0.441 13.663 -0.7300 0.2595 -1.9572 34233TIP3 H273599 7.933 0.385 13.666 -0.4514 -0.4060 -0.8680 34234TIP3 OH273600 5.491 7.074 13.092 0.0643 0.1315 0.2889 34234TIP3 H173601 5.583 7.085 13.116 -0.4824 1.8706 1.8258 34234TIP3 H273602 5.491 7.077 12.996 1.3575 3.0253 0.2683 34235TIP3 OH273603 2.551 5.879 14.662 -0.3777 -0.2281 -0.2186 34235TIP3 H173604 2.505 5.957 14.691 -1.6468 -0.7360 -0.7749 34235TIP3 H273605 2.621 5.867 14.726 0.6001 2.0178 -0.7873 34236TIP3 OH273606 6.962 11.136 11.190 0.0321 0.2296 0.5434 34236TIP3 H173607 6.983 11.047 11.163 0.0928 0.5731 -0.6158 34236TIP3 H273608 6.985 11.140 11.283 4.8307 0.4048 -0.3957 34237TIP3 OH273609 11.652 10.167 6.194 -0.5245 0.0122 0.3654 34237TIP3 H173610 11.726 10.125 6.238 -0.9173 0.1075 1.1229 34237TIP3 H273611 11.685 10.253 6.167 -0.3707 0.0723 0.7436 34238TIP3 OH273612 3.959 8.863 13.330 -0.7230 -0.0944 0.0628 34238TIP3 H173613 3.882 8.810 13.349 -0.7147 -0.0795 0.1366 34238TIP3 H273614 3.934 8.915 13.253 -0.7662 -0.1297 0.0535 34239TIP3 OH273615 10.773 1.560 0.685 0.1485 -0.0160 -0.6712 34239TIP3 H173616 10.824 1.524 0.758 2.1323 2.6403 -0.5826 34239TIP3 H273617 10.811 1.647 0.671 -1.0505 0.0775 -4.0540 34240TIP3 OH273618 8.935 6.718 4.806 -0.1278 -0.0839 -0.0445 34240TIP3 H173619 8.875 6.782 4.769 -0.9592 -0.3432 0.8401 34240TIP3 H273620 9.021 6.759 4.798 -0.6455 1.1650 0.5714 34241TIP3 OH273621 7.063 3.103 4.082 -0.0399 0.0916 0.1681 34241TIP3 H173622 6.993 3.037 4.078 -2.0127 2.1284 -0.9046 34241TIP3 H273623 7.057 3.140 4.170 0.3455 -0.3650 0.3941 34242TIP3 OH273624 0.109 1.077 10.725 0.0722 -0.2461 0.4701 34242TIP3 H173625 0.065 1.149 10.771 1.4050 0.2270 1.0775 34242TIP3 H273626 0.154 1.029 10.794 -0.3194 -1.3321 -0.0117 34243TIP3 OH273627 8.604 6.560 11.017 -0.1834 -0.1519 -0.4464 34243TIP3 H173628 8.679 6.595 11.066 1.3383 -0.1490 -2.6326 34243TIP3 H273629 8.529 6.573 11.075 1.2058 1.5903 1.0738 34244TIP3 OH273630 0.064 1.290 4.743 -0.2735 0.4421 0.5643 34244TIP3 H173631 0.132 1.357 4.735 -0.3381 0.2580 -2.4158 34244TIP3 H273632 0.099 1.230 4.809 2.4654 0.4315 -0.7570 34245TIP3 OH273633 4.189 6.913 14.696 -0.3967 -0.4755 -0.2451 34245TIP3 H173634 4.246 6.878 14.628 -1.4669 -0.1442 -1.3339 34245TIP3 H273635 4.102 6.915 14.657 -1.1813 -0.9594 1.3832 34246TIP3 OH273636 3.398 8.797 0.621 0.4662 -0.2183 0.2148 34246TIP3 H173637 3.465 8.822 0.684 -0.0081 -0.8943 1.0170 34246TIP3 H273638 3.447 8.762 0.547 1.0116 -0.7131 0.7916 34247TIP3 OH273639 4.829 10.441 2.187 -0.0529 -0.3888 -0.0239 34247TIP3 H173640 4.881 10.365 2.161 1.2467 1.0031 -1.7294 34247TIP3 H273641 4.894 10.508 2.207 -1.1831 0.8704 -0.4660 34248TIP3 OH273642 8.284 1.683 0.558 -0.1713 -0.1363 -0.6917 34248TIP3 H173643 8.364 1.658 0.604 -1.1777 -0.3666 1.0113 34248TIP3 H273644 8.315 1.723 0.476 1.7569 1.2802 0.6247 34249TIP3 OH273645 3.401 5.371 10.366 -0.6617 0.0518 -0.1941 34249TIP3 H173646 3.475 5.425 10.337 -1.2796 0.2004 -1.5221 34249TIP3 H273647 3.422 5.351 10.458 0.0078 1.8240 0.0833 34250TIP3 OH273648 5.537 1.863 15.074 -0.3521 0.3683 -0.2128 34250TIP3 H173649 5.566 1.849 14.984 -2.6219 0.0624 -0.9725 34250TIP3 H273650 5.442 1.853 15.070 -0.4640 -0.3436 2.3671 34251TIP3 OH273651 10.191 7.318 1.998 0.0024 0.0986 -0.1912 34251TIP3 H173652 10.163 7.392 2.053 -0.4726 0.0400 -0.3490 34251TIP3 H273653 10.284 7.334 1.981 0.4902 -0.5174 1.6551 34252TIP3 OH273654 11.926 7.860 11.641 0.2126 -0.5742 -0.2243 34252TIP3 H173655 11.880 7.916 11.703 1.8167 -0.0492 0.5481 34252TIP3 H273656 12.012 7.901 11.631 1.1584 -2.4545 -0.2653 34253TIP3 OH273657 3.187 2.930 14.342 0.3726 0.1689 -0.5128 34253TIP3 H173658 3.235 2.900 14.419 -0.9470 -0.7185 -0.0005 34253TIP3 H273659 3.166 2.850 14.294 -0.9389 0.4689 -0.4960 34254TIP3 OH273660 3.281 11.153 12.194 -0.0705 -0.7526 -0.0909 34254TIP3 H173661 3.330 11.196 12.264 -0.4202 -0.0296 -0.2773 34254TIP3 H273662 3.220 11.095 12.239 -0.3918 -0.1862 0.2156 34255TIP3 OH273663 3.413 0.359 3.079 -0.1237 -0.2377 -0.4605 34255TIP3 H173664 3.462 0.406 3.011 -0.1471 0.8654 0.2533 34255TIP3 H273665 3.323 0.391 3.070 -0.3579 -0.9491 -0.6510 34256TIP3 OH273666 9.504 10.695 3.450 -0.1555 0.4185 -0.1692 34256TIP3 H173667 9.471 10.742 3.526 -0.4331 0.1551 -0.1267 34256TIP3 H273668 9.444 10.719 3.379 0.7480 1.5505 -0.5806 34257TIP3 OH273669 11.902 8.164 12.689 0.3533 -0.2368 -0.3364 34257TIP3 H173670 11.996 8.156 12.708 0.4755 -2.0544 -1.5259 34257TIP3 H273671 11.861 8.169 12.775 1.3769 -1.8043 0.2923 34258TIP3 OH273672 8.285 4.461 12.860 -0.2846 -0.3643 -0.4017 34258TIP3 H173673 8.246 4.530 12.914 0.6051 -0.3083 0.1934 34258TIP3 H273674 8.254 4.379 12.899 -0.4897 -0.3062 -0.4468 34259TIP3 OH273675 6.649 7.841 10.189 -0.2571 0.4250 0.3190 34259TIP3 H173676 6.665 7.934 10.171 0.6566 0.2730 0.3015 34259TIP3 H273677 6.717 7.795 10.141 -0.1688 -0.2137 1.0305 34260TIP3 OH273678 1.976 0.797 11.406 0.2656 -0.6864 -0.0101 34260TIP3 H173679 2.026 0.764 11.480 -0.7453 -1.6007 0.2875 34260TIP3 H273680 1.895 0.831 11.444 0.9584 1.5744 -0.3850 34261TIP3 OH273681 5.107 2.689 2.176 -0.1404 0.1411 0.4733 34261TIP3 H173682 5.040 2.671 2.111 0.6283 -1.2828 0.0377 34261TIP3 H273683 5.069 2.660 2.259 -0.2939 -0.0834 0.3232 34262TIP3 OH273684 10.858 10.134 15.083 0.7509 0.6436 0.0805 34262TIP3 H173685 10.922 10.194 15.120 0.8591 0.7848 -0.3328 34262TIP3 H273686 10.906 10.052 15.069 0.2457 -0.0640 2.0822 34263TIP3 OH273687 5.696 1.335 8.583 -0.1677 -0.2558 0.5046 34263TIP3 H173688 5.694 1.257 8.528 -2.0414 1.2677 -1.7397 34263TIP3 H273689 5.671 1.302 8.670 -2.2092 -2.0196 -0.6347 34264TIP3 OH273690 6.061 0.608 11.869 -0.2920 0.3021 -0.4753 34264TIP3 H173691 6.144 0.656 11.873 1.5174 -2.5591 -0.5018 34264TIP3 H273692 6.072 0.548 11.795 -1.8997 -0.9933 0.2789 34265TIP3 OH273693 3.184 1.704 11.639 -0.2646 -0.2029 -0.2859 34265TIP3 H173694 3.109 1.733 11.588 -0.3165 1.6350 0.7441 34265TIP3 H273695 3.147 1.670 11.721 -0.2082 -3.4635 -1.4550 34266TIP3 OH273696 0.350 7.574 3.546 0.6799 -0.0983 -0.1274 34266TIP3 H173697 0.427 7.565 3.602 0.2108 -1.3513 0.3604 34266TIP3 H273698 0.276 7.558 3.604 0.1262 -0.2703 -0.8625 34267TIP3 OH273699 4.503 1.439 9.615 -0.5289 -0.3648 -0.0121 34267TIP3 H173700 4.527 1.531 9.608 0.2700 -0.4311 1.5141 34267TIP3 H273701 4.557 1.395 9.550 0.6179 0.0078 0.6579 34268TIP3 OH273702 10.178 11.405 1.095 0.0196 0.1051 -0.3428 34268TIP3 H173703 10.201 11.497 1.086 -1.2717 0.4384 -0.2682 34268TIP3 H273704 10.236 11.372 1.164 -0.5993 1.2326 0.7283 34269TIP3 OH273705 10.513 0.580 14.529 -0.2491 0.5301 -0.0061 34269TIP3 H173706 10.423 0.599 14.556 -1.1039 -0.5094 -1.8892 34269TIP3 H273707 10.544 0.661 14.490 -0.1515 1.0625 1.1511 34270TIP3 OH273708 6.842 11.895 10.622 -0.4607 -0.2471 -0.7497 34270TIP3 H173709 6.892 11.813 10.634 -2.0864 -1.0396 1.1388 34270TIP3 H273710 6.759 11.867 10.583 -1.8923 0.1395 1.8359 34271TIP3 OH273711 1.268 3.047 12.597 -0.2689 -0.3027 -0.3271 34271TIP3 H173712 1.239 2.961 12.564 0.7014 -0.8673 0.2484 34271TIP3 H273713 1.217 3.061 12.676 -0.7969 -0.0995 -0.6944 34272TIP3 OH273714 0.641 10.093 0.059 0.1247 -0.0051 -0.7546 34272TIP3 H173715 0.565 10.038 0.075 0.1282 -0.3042 -1.6763 34272TIP3 H273716 0.700 10.075 0.132 -0.9515 0.7364 0.3244 34273TIP3 OH273717 10.386 2.894 9.976 -0.3560 0.0925 -0.2291 34273TIP3 H173718 10.421 2.879 9.888 -0.5100 0.3279 -0.3311 34273TIP3 H273719 10.449 2.953 10.018 0.8829 -1.7078 0.5818 34274TIP3 OH273720 2.132 4.666 0.338 -0.1633 -0.2917 -0.1817 34274TIP3 H173721 2.136 4.627 0.425 0.8205 2.1060 0.9602 34274TIP3 H273722 2.217 4.646 0.298 -0.6008 -1.3607 -0.6028 34275TIP3 OH273723 3.541 9.106 0.317 0.0103 0.1531 -0.1034 34275TIP3 H173724 3.574 9.192 0.289 -1.9040 0.6717 -0.9519 34275TIP3 H273725 3.447 9.109 0.297 -0.3386 -1.6797 1.0391 34276TIP3 OH273726 0.638 7.017 2.450 -0.3118 -0.4689 -0.1832 34276TIP3 H173727 0.708 7.017 2.515 -0.9325 1.2537 0.5567 34276TIP3 H273728 0.588 6.937 2.469 0.9614 -1.3051 -0.2146 34277TIP3 OH273729 0.827 3.893 14.563 0.0196 0.2988 0.0836 34277TIP3 H173730 0.795 3.857 14.480 2.7564 -0.4698 -0.7712 34277TIP3 H273731 0.834 3.987 14.547 -2.6880 0.6878 0.7020 34278TIP3 OH273732 8.437 3.689 13.934 -0.1160 0.3580 0.4319 34278TIP3 H173733 8.496 3.679 14.009 0.6609 -1.2002 -0.3120 34278TIP3 H273734 8.434 3.783 13.917 2.5973 0.4934 0.2318 34279TIP3 OH273735 7.807 5.510 11.219 -0.4380 -0.2910 0.1118 34279TIP3 H173736 7.805 5.453 11.142 3.3450 -0.4766 -0.0358 34279TIP3 H273737 7.803 5.599 11.183 2.1334 -0.3460 -0.5321 34280TIP3 OH273738 3.773 12.106 9.172 0.3824 -0.3154 -0.0115 34280TIP3 H173739 3.778 12.091 9.077 0.4878 0.2739 -0.1018 34280TIP3 H273740 3.684 12.078 9.195 0.2612 -0.2020 -0.3299 34281TIP3 OH273741 10.518 6.775 6.194 0.4689 0.0796 0.1464 34281TIP3 H173742 10.545 6.687 6.218 0.1870 0.2250 1.0295 34281TIP3 H273743 10.435 6.788 6.239 -0.6232 0.0040 -1.7408 34282TIP3 OH273744 8.663 11.527 13.233 -0.0875 0.4898 -0.0011 34282TIP3 H173745 8.614 11.599 13.194 2.4975 1.2841 -2.1364 34282TIP3 H273746 8.640 11.451 13.180 -0.2170 0.4943 0.0476 34283TIP3 OH273747 6.252 4.835 13.090 0.5336 0.1290 0.1321 34283TIP3 H173748 6.284 4.758 13.138 0.2098 0.6268 1.1697 34283TIP3 H273749 6.277 4.818 12.999 0.6991 -1.0856 0.3832 34284TIP3 OH273750 11.116 10.788 1.935 -0.2515 -0.5354 0.6803 34284TIP3 H173751 11.203 10.820 1.910 -0.7793 -1.9595 -3.7766 34284TIP3 H273752 11.126 10.765 2.028 3.3422 1.6013 1.0641 34285TIP3 OH273753 1.896 11.634 11.847 0.2571 -0.4988 -0.0633 34285TIP3 H173754 1.911 11.670 11.934 3.0272 -3.1258 0.7241 34285TIP3 H273755 1.808 11.597 11.851 0.5432 -1.0670 1.8429 34286TIP3 OH273756 10.965 2.671 1.469 0.0478 0.4993 0.5777 34286TIP3 H173757 10.922 2.613 1.532 -0.7759 0.3206 -0.1343 34286TIP3 H273758 11.055 2.637 1.464 -0.2194 -0.2567 0.7249 34287TIP3 OH273759 9.685 2.994 10.318 -0.6335 0.1408 -0.2073 34287TIP3 H173760 9.592 3.006 10.341 -0.8753 -0.8361 -0.6129 34287TIP3 H273761 9.694 3.036 10.232 -0.8030 -0.1098 -0.3499 34288TIP3 OH273762 0.020 3.880 14.048 0.0223 0.4780 0.5669 34288TIP3 H173763 0.047 3.808 14.104 1.3551 0.8730 0.4884 34288TIP3 H273764 12.060 3.910 14.084 -0.3644 -0.8522 0.8172 34289TIP3 OH273765 12.076 10.869 13.367 0.3004 0.6190 0.4005 34289TIP3 H173766 0.003 10.815 13.307 -0.8320 0.3783 -0.3769 34289TIP3 H273767 11.989 10.874 13.327 -0.4267 0.6416 1.8970 34290TIP3 OH273768 0.611 6.515 13.564 -0.3876 -0.2615 -0.1912 34290TIP3 H173769 0.670 6.537 13.637 -0.5375 1.2091 -0.4792 34290TIP3 H273770 0.648 6.562 13.489 -1.6598 0.3103 -0.4804 34291TIP3 OH273771 10.871 12.045 13.909 -0.3453 -0.2983 -0.6055 34291TIP3 H173772 10.819 12.105 13.962 -0.2093 1.2695 -2.1719 34291TIP3 H273773 10.961 12.076 13.916 0.0853 -1.6298 0.2527 34292TIP3 OH273774 11.780 5.226 12.326 0.1018 0.1188 -0.4405 34292TIP3 H173775 11.873 5.207 12.335 0.3942 0.5092 -2.1881 34292TIP3 H273776 11.752 5.174 12.251 -0.8289 0.8394 -0.6241 34293TIP3 OH273777 3.637 10.604 5.169 0.2412 -0.2810 -0.2252 34293TIP3 H173778 3.621 10.529 5.227 -0.8852 -0.1066 -0.2829 34293TIP3 H273779 3.590 10.582 5.089 -1.2661 1.0458 0.2266 34294TIP3 OH273780 2.742 5.436 10.742 0.1215 0.5398 0.6154 34294TIP3 H173781 2.730 5.443 10.837 -0.7876 1.7310 0.4197 34294TIP3 H273782 2.737 5.525 10.710 0.3991 0.1446 -0.5776 34295TIP3 OH273783 6.930 1.331 0.182 0.0291 0.4683 -0.0639 34295TIP3 H173784 6.842 1.320 0.220 0.8045 -0.4450 1.5666 34295TIP3 H273785 6.930 1.272 0.106 -1.2175 1.5645 -0.9681 34296TIP3 OH273786 11.684 4.710 1.199 0.0540 0.6972 0.5946 34296TIP3 H173787 11.608 4.717 1.256 -0.9581 3.0062 -0.8856 34296TIP3 H273788 11.704 4.800 1.174 -0.2104 -0.1625 -3.4251 34297TIP3 OH273789 4.706 5.144 15.208 0.0597 -0.1216 0.0975 34297TIP3 H173790 4.702 5.052 15.183 0.0042 -0.6340 1.8776 34297TIP3 H273791 4.792 5.173 15.179 0.4623 -1.0124 0.3598 34298TIP3 OH273792 8.133 11.494 3.342 0.0704 -0.0514 0.2346 34298TIP3 H173793 8.218 11.449 3.342 1.1673 1.8497 -1.4906 34298TIP3 H273794 8.148 11.574 3.393 -0.8722 -0.0068 0.4542 34299TIP3 OH273795 9.730 11.183 2.802 0.0566 -0.4536 -0.1203 34299TIP3 H173796 9.661 11.165 2.866 -0.7527 0.7863 -0.6219 34299TIP3 H273797 9.711 11.126 2.728 -2.0104 1.6864 -1.3546 34300TIP3 OH273798 0.352 3.952 10.129 0.6840 -0.1467 0.2526 34300TIP3 H173799 0.421 3.886 10.119 -0.1814 -1.0125 -0.1672 34300TIP3 H273800 0.287 3.911 10.186 -1.2835 -0.9119 -2.3166 34301TIP3 OH273801 6.337 8.390 2.493 0.0065 0.0419 0.1474 34301TIP3 H173802 6.279 8.402 2.568 0.5997 -2.2396 1.0629 34301TIP3 H273803 6.277 8.378 2.419 -0.5821 3.0101 0.0368 34302TIP3 OH273804 1.993 4.282 13.446 -0.6909 -0.1556 -0.6730 34302TIP3 H173805 2.063 4.284 13.381 -0.0253 -1.5652 -0.0383 34302TIP3 H273806 1.941 4.361 13.428 1.9083 1.7775 -0.1889 34303TIP3 OH273807 7.282 0.092 14.649 0.2063 -0.1762 -0.1481 34303TIP3 H173808 7.280 0.109 14.743 -0.6168 1.2434 -0.4019 34303TIP3 H273809 7.368 0.121 14.621 0.4267 -0.5356 0.1452 34304TIP3 OH273810 10.979 3.952 4.426 -0.0080 0.6423 0.0807 34304TIP3 H173811 10.907 3.896 4.452 2.3168 -1.5026 2.4394 34304TIP3 H273812 11.007 3.918 4.341 0.2545 -0.7113 0.6791 34305TIP3 OH273813 8.757 0.384 12.721 0.1967 -0.6417 0.1856 34305TIP3 H173814 8.736 0.308 12.776 0.7402 0.7844 2.4881 34305TIP3 H273815 8.848 0.405 12.743 -0.5098 1.7880 1.0597 34306TIP3 OH273816 2.529 8.911 3.274 0.3658 0.3141 -0.3862 34306TIP3 H173817 2.450 8.964 3.272 1.3090 1.7406 -1.1186 34306TIP3 H273818 2.508 8.840 3.336 -0.8344 1.6667 0.8502 34307TIP3 OH273819 3.260 0.407 5.542 -0.2397 -0.4501 0.2571 34307TIP3 H173820 3.218 0.350 5.607 0.5336 -0.3639 0.8419 34307TIP3 H273821 3.236 0.496 5.568 1.8009 -0.2574 1.7445 34308TIP3 OH273822 11.722 4.072 13.525 -0.4661 -0.2564 -0.1704 34308TIP3 H173823 11.660 4.105 13.460 -0.9913 -0.1057 0.4068 34308TIP3 H273824 11.760 3.994 13.484 -1.8479 -0.9976 -0.0903 34309TIP3 OH273825 4.436 1.053 2.192 0.1200 0.0022 0.1082 34309TIP3 H173826 4.437 0.959 2.172 0.6888 0.1767 -0.7306 34309TIP3 H273827 4.468 1.058 2.282 -0.5980 -0.6556 0.4151 34310TIP3 OH273828 4.184 4.050 12.930 -0.2700 0.0676 0.1027 34310TIP3 H173829 4.166 4.054 13.024 0.4248 0.7217 0.2199 34310TIP3 H273830 4.118 3.991 12.895 -0.3237 -0.4599 1.0605 34311TIP3 OH273831 9.103 10.197 13.338 0.3083 0.1519 -0.1850 34311TIP3 H173832 9.045 10.230 13.407 -2.2163 1.0462 -2.5508 34311TIP3 H273833 9.074 10.106 13.324 1.3049 -0.2705 0.3459 34312TIP3 OH273834 3.103 1.012 13.886 -0.1970 0.9566 0.2220 34312TIP3 H173835 3.150 0.964 13.954 -1.7601 -1.0214 -0.0175 34312TIP3 H273836 3.148 0.989 13.805 1.4922 3.0943 0.4778 34313TIP3 OH273837 3.834 3.106 12.099 -0.1548 -0.1128 0.0808 34313TIP3 H173838 3.893 3.170 12.137 0.3230 -0.7629 0.4523 34313TIP3 H273839 3.781 3.156 12.036 -0.3263 0.7936 0.9172 34314TIP3 OH273840 6.575 9.204 14.813 0.3853 -0.1423 0.5794 34314TIP3 H173841 6.578 9.212 14.908 -0.9031 -0.3843 0.6664 34314TIP3 H273842 6.569 9.110 14.796 0.3779 -0.0891 0.2756 34315TIP3 OH273843 5.087 0.380 10.051 0.5129 -0.4172 0.2331 34315TIP3 H173844 5.118 0.326 10.124 0.8317 0.7462 0.9904 34315TIP3 H273845 5.163 0.389 9.994 0.8362 0.2577 0.7535 34316TIP3 OH273846 6.943 1.889 13.360 -0.0038 -0.0952 -0.1607 34316TIP3 H173847 6.947 1.970 13.411 1.2192 -0.5976 0.6068 34316TIP3 H273848 6.921 1.822 13.425 0.3578 -0.5671 -0.5203 34317TIP3 OH273849 9.532 7.135 2.574 0.2344 0.2372 0.1067 34317TIP3 H173850 9.476 7.153 2.650 -0.8499 -0.8169 -0.3981 34317TIP3 H273851 9.505 7.048 2.545 -0.5951 1.2677 -2.5139 34318TIP3 OH273852 0.658 0.654 2.964 -0.2060 0.1851 0.8769 34318TIP3 H173853 0.694 0.567 2.976 1.2172 0.4987 -0.7579 34318TIP3 H273854 0.592 0.644 2.895 -1.2449 0.1409 1.8402 34319TIP3 OH273855 0.572 5.514 0.314 0.1598 0.4275 0.0267 34319TIP3 H173856 0.590 5.606 0.333 -2.2925 1.4674 -2.1272 34319TIP3 H273857 0.603 5.502 0.224 -3.2528 0.4358 -1.2831 34320TIP3 OH273858 3.204 11.272 13.083 -0.1700 -0.0501 -0.2371 34320TIP3 H173859 3.151 11.348 13.108 1.5340 0.6573 1.5026 34320TIP3 H273860 3.141 11.209 13.048 -1.9418 1.2983 0.3711 34321TIP3 OH273861 2.449 10.992 14.777 0.0012 0.2212 0.3988 34321TIP3 H173862 2.476 11.074 14.818 2.0884 -0.6146 0.7883 34321TIP3 H273863 2.498 10.989 14.695 0.2395 -0.7963 0.5677 34322TIP3 OH273864 4.089 10.498 3.222 -0.8649 0.6453 -0.1804 34322TIP3 H173865 4.005 10.460 3.195 -0.1099 -0.7303 -0.7085 34322TIP3 H273866 4.138 10.425 3.260 0.5638 1.1102 -1.0220 34323TIP3 OH273867 9.536 6.887 10.370 0.3390 0.2974 0.3845 34323TIP3 H173868 9.543 6.954 10.302 -2.6530 -0.7040 -1.0731 34323TIP3 H273869 9.550 6.804 10.324 -1.8358 -0.4049 0.8680 34324TIP3 OH273870 10.366 11.803 13.124 0.1133 -0.1869 0.0666 34324TIP3 H173871 10.416 11.828 13.202 0.4012 -0.2600 -0.0942 34324TIP3 H273872 10.346 11.710 13.138 2.1153 -0.8283 -0.9842 34325TIP3 OH273873 9.366 9.533 15.255 -0.3512 -0.2530 0.4099 34325TIP3 H173874 9.422 9.456 15.247 -0.1202 -0.3565 2.3761 34325TIP3 H273875 9.382 9.584 15.176 0.2532 -1.7214 -0.4500 34326TIP3 OH273876 0.708 0.884 12.433 -0.2619 0.5415 -0.0278 34326TIP3 H173877 0.741 0.912 12.519 1.1157 -1.8087 0.2907 34326TIP3 H273878 0.629 0.834 12.452 2.6404 -4.4690 0.6828 34327TIP3 OH273879 3.489 11.140 0.201 0.4816 -0.1718 0.5540 34327TIP3 H173880 3.501 11.180 0.114 2.3426 -1.8843 -0.0514 34327TIP3 H273881 3.559 11.178 0.254 0.6959 -0.7416 0.6809 34328TIP3 OH273882 0.934 8.511 4.316 -0.1704 -0.1747 -0.1886 34328TIP3 H173883 0.997 8.548 4.253 -2.1892 1.5323 -1.3249 34328TIP3 H273884 0.874 8.459 4.262 -1.0837 0.1184 0.5272 34329TIP3 OH273885 6.575 6.851 1.547 -1.1049 -0.0451 0.2533 34329TIP3 H173886 6.521 6.809 1.480 0.3185 1.2546 -1.8576 34329TIP3 H273887 6.605 6.780 1.602 0.9635 -1.9220 -2.9520 34330TIP3 OH273888 3.738 8.365 12.327 -0.6977 0.8374 0.5722 34330TIP3 H173889 3.767 8.292 12.272 -1.7854 0.0686 0.9801 34330TIP3 H273890 3.807 8.374 12.393 -1.7778 -1.6601 2.1743 34331TIP3 OH273891 0.087 7.266 14.284 -0.0545 0.2203 -1.3050 34331TIP3 H173892 0.022 7.323 14.325 0.0951 -1.0773 0.9020 34331TIP3 H273893 0.041 7.182 14.274 0.4883 0.0222 -2.1658 34332TIP3 OH273894 6.450 1.022 10.874 -0.5268 0.2555 -0.0934 34332TIP3 H173895 6.528 0.975 10.843 -0.7686 0.8041 -1.5960 34332TIP3 H273896 6.478 1.061 10.957 -0.1383 -1.9818 0.9021 34333TIP3 OH273897 9.061 4.903 4.713 -0.3021 -0.1205 -1.4447 34333TIP3 H173898 8.976 4.866 4.693 -0.6027 0.3391 -1.0454 34333TIP3 H273899 9.122 4.858 4.654 -0.7801 -0.6219 -1.5616 34334TIP3 OH273900 4.443 0.547 5.272 0.3177 0.1267 0.7734 34334TIP3 H173901 4.526 0.559 5.318 0.6707 -0.3027 0.2665 34334TIP3 H273902 4.388 0.499 5.334 0.8287 -0.5572 0.7079 34335TIP3 OH273903 6.490 5.169 13.577 -0.1415 -0.1615 0.5694 34335TIP3 H173904 6.521 5.107 13.511 0.5173 0.4674 0.2714 34335TIP3 H273905 6.560 5.234 13.583 -1.0679 0.8827 0.4343 34336TIP3 OH273906 4.679 1.026 10.333 -0.2749 -0.2785 0.1663 34336TIP3 H173907 4.769 1.006 10.308 0.4243 -0.0437 2.2951 34336TIP3 H273908 4.685 1.050 10.425 -2.0738 2.8810 -0.4042 34337TIP3 OH273909 7.467 11.002 11.921 0.7074 0.3415 -0.0851 34337TIP3 H173910 7.535 11.015 11.987 0.1421 -0.6689 0.7252 34337TIP3 H273911 7.392 11.051 11.952 0.4127 -0.2031 0.0863 34338TIP3 OH273912 2.030 0.297 2.879 -0.4677 0.1570 0.5201 34338TIP3 H173913 2.038 0.294 2.974 -0.4736 1.9618 0.6049 34338TIP3 H273914 2.094 0.362 2.850 -0.7738 -0.0334 -0.6750 34339TIP3 OH273915 7.100 4.626 14.370 -0.1257 -0.0013 -0.1722 34339TIP3 H173916 7.163 4.626 14.298 1.7031 -1.4981 1.3081 34339TIP3 H273917 7.118 4.544 14.417 -2.4945 0.0343 0.9543 34340TIP3 OH273918 7.727 10.121 14.169 0.2815 -0.7342 -0.3624 34340TIP3 H173919 7.691 10.138 14.256 2.6092 -2.1499 0.9838 34340TIP3 H273920 7.806 10.176 14.165 0.1352 -0.5933 -1.6529 34341TIP3 OH273921 8.991 4.481 11.758 0.2444 0.2509 -0.1034 34341TIP3 H173922 8.937 4.532 11.818 1.2246 -1.4307 2.4038 34341TIP3 H273923 9.035 4.417 11.814 0.1063 -2.4762 -2.8337 34342TIP3 OH273924 1.771 0.691 4.250 -0.6027 -0.1177 -0.0782 34342TIP3 H173925 1.686 0.655 4.275 -0.2959 -0.6911 0.1469 34342TIP3 H273926 1.750 0.754 4.181 -1.2021 -0.3346 -0.1030 34343TIP3 OH273927 8.620 1.121 14.131 0.4446 -0.3987 -0.2557 34343TIP3 H173928 8.675 1.066 14.188 0.0936 -1.7719 -1.2073 34343TIP3 H273929 8.540 1.070 14.118 -0.6730 1.1467 0.2970 34344TIP3 OH273930 6.847 10.988 10.034 0.9542 -0.1220 0.1148 34344TIP3 H173931 6.902 10.942 9.971 0.2892 -0.2400 -0.3803 34344TIP3 H273932 6.877 10.956 10.119 1.0480 -0.8654 -0.1872 34345TIP3 OH273933 3.485 6.408 13.903 -0.3741 -0.8699 -0.1133 34345TIP3 H173934 3.480 6.357 13.984 -1.0133 0.5189 0.7614 34345TIP3 H273935 3.550 6.476 13.922 0.0189 -0.9763 -1.0404 34346TIP3 OH273936 10.122 8.545 3.053 -0.2465 -0.2232 0.2763 34346TIP3 H173937 10.101 8.589 2.970 -0.3928 1.4456 1.1641 34346TIP3 H273938 10.217 8.533 3.051 -0.2657 -0.3199 -0.1844 34347TIP3 OH273939 0.101 0.725 4.628 -0.1212 0.0794 0.0847 34347TIP3 H173940 0.134 0.640 4.657 1.3081 1.0935 1.6507 34347TIP3 H273941 0.179 0.774 4.603 -0.8357 1.2071 -0.0190 34348TIP3 OH273942 7.492 1.572 10.227 0.2168 0.2839 -1.0538 34348TIP3 H173943 7.551 1.536 10.161 0.7669 -1.0451 0.1073 34348TIP3 H273944 7.549 1.601 10.298 -0.4611 -0.8036 -0.0160 34349TIP3 OH273945 8.221 0.368 9.848 -0.1944 -0.3497 -0.2360 34349TIP3 H173946 8.209 0.275 9.868 -0.7850 -0.6975 -2.0438 34349TIP3 H273947 8.308 0.389 9.881 0.5671 -1.9516 -1.1396 34350TIP3 OH273948 2.974 5.510 1.458 -0.0626 -0.1434 0.0124 34350TIP3 H173949 2.949 5.459 1.382 2.0087 -0.6036 -0.4015 34350TIP3 H273950 2.890 5.541 1.494 -1.0980 0.3208 -2.5577 34351TIP3 OH273951 2.786 8.774 10.321 0.2670 0.4460 -0.2283 34351TIP3 H173952 2.716 8.803 10.380 0.3540 -2.2669 1.4262 34351TIP3 H273953 2.746 8.772 10.235 -0.5106 2.5577 0.0313 34352TIP3 OH273954 10.340 8.596 15.109 -0.2451 0.3819 -0.1749 34352TIP3 H173955 10.434 8.613 15.106 -0.3023 0.7351 -0.0396 34352TIP3 H273956 10.300 8.683 15.112 -0.5850 0.2413 -0.4948 34353TIP3 OH273957 8.994 9.653 11.901 0.7103 0.0415 -0.5810 34353TIP3 H173958 9.062 9.663 11.968 -0.2372 -0.6446 0.5118 34353TIP3 H273959 8.951 9.570 11.922 -0.0549 0.1488 -1.6386 34354TIP3 OH273960 9.188 9.239 10.366 0.2584 -0.1663 -0.3007 34354TIP3 H173961 9.244 9.218 10.440 1.1417 0.9375 -0.6149 34354TIP3 H273962 9.177 9.334 10.371 1.9109 0.2293 -2.6080 34355TIP3 OH273963 3.183 3.769 11.867 0.1069 -0.0206 -0.3133 34355TIP3 H173964 3.252 3.830 11.890 0.3401 -0.0106 -1.0336 34355TIP3 H273965 3.129 3.816 11.804 0.5212 -0.6877 -1.1900 34356TIP3 OH273966 10.102 0.795 2.216 -0.3789 0.0257 -0.0467 34356TIP3 H173967 10.099 0.702 2.237 -0.7648 -0.2644 -1.2877 34356TIP3 H273968 10.172 0.803 2.151 0.0466 0.7005 0.4873 34357TIP3 OH273969 8.150 3.963 0.654 0.3307 -0.2505 -0.1873 34357TIP3 H173970 8.073 4.021 0.660 -0.4111 -1.2133 -0.0935 34357TIP3 H273971 8.178 3.951 0.744 1.2536 0.9340 -0.2959 34358TIP3 OH273972 6.784 2.920 1.178 0.1341 0.0098 0.3793 34358TIP3 H173973 6.720 2.976 1.222 1.5724 0.7095 1.6821 34358TIP3 H273974 6.782 2.839 1.228 1.2733 0.5590 1.3686 34359TIP3 OH273975 3.220 0.809 12.466 -0.6103 -0.2520 0.1951 34359TIP3 H173976 3.251 0.772 12.383 0.8470 -0.0445 0.6288 34359TIP3 H273977 3.267 0.892 12.474 -2.4443 0.8595 0.1401 34360TIP3 OH273978 11.584 7.157 13.805 -0.1306 0.0050 -0.1014 34360TIP3 H173979 11.512 7.196 13.755 0.0677 0.2974 -0.1613 34360TIP3 H273980 11.662 7.172 13.750 -0.0758 -0.6139 -0.1994 34361TIP3 OH273981 7.335 6.191 12.271 -0.0286 0.2198 -0.7261 34361TIP3 H173982 7.417 6.143 12.270 -0.9361 -1.4157 -0.3793 34361TIP3 H273983 7.360 6.281 12.293 1.4360 -0.7399 1.9333 34362TIP3 OH273984 11.209 1.838 10.816 0.2246 0.7096 0.0655 34362TIP3 H173985 11.182 1.894 10.743 -1.3719 1.3170 1.0704 34362TIP3 H273986 11.136 1.777 10.828 1.2112 -0.4966 0.0755 34363TIP3 OH273987 3.607 4.657 13.716 0.2210 -0.0760 0.1840 34363TIP3 H173988 3.616 4.566 13.746 0.9521 -0.8259 -2.0855 34363TIP3 H273989 3.697 4.684 13.697 -0.1586 0.5160 -0.8034 34364TIP3 OH273990 4.484 11.468 3.126 1.0763 -0.1910 -0.6900 34364TIP3 H173991 4.577 11.482 3.141 1.2346 -1.4280 -0.4186 34364TIP3 H273992 4.440 11.535 3.179 1.7669 -0.9058 0.8317 34365TIP3 OH273993 7.601 2.326 11.811 0.0091 0.1836 -0.0156 34365TIP3 H173994 7.611 2.344 11.904 -2.3145 1.6953 0.0390 34365TIP3 H273995 7.559 2.240 11.808 0.2174 0.0683 0.3380 34366TIP3 OH273996 3.909 10.097 10.573 -0.7623 0.7055 -0.0203 34366TIP3 H173997 3.936 10.118 10.484 0.7460 -0.0846 0.2238 34366TIP3 H273998 3.822 10.135 10.581 0.1809 3.3004 -0.9121 34367TIP3 OH273999 4.770 9.137 6.162 0.3592 -0.3173 -0.2319 34367TIP3 H174000 4.818 9.216 6.187 0.4065 -0.8085 1.3222 34367TIP3 H274001 4.680 9.167 6.149 0.5552 0.1437 -0.5694 34368TIP3 OH274002 10.351 11.077 5.051 -0.3780 -0.0323 -0.8687 34368TIP3 H174003 10.257 11.080 5.066 -0.4831 -0.0956 -1.4704 34368TIP3 H274004 10.363 11.004 4.989 -0.0957 0.8937 -1.9309 34369TIP3 OH274005 2.429 2.047 3.610 -0.0456 -0.1181 -0.1605 34369TIP3 H174006 2.396 1.973 3.660 0.5582 -0.1608 0.1812 34369TIP3 H274007 2.350 2.089 3.575 -0.4336 -0.4762 0.2686 34370TIP3 OH274008 5.937 6.183 10.491 0.2545 -0.5041 -0.5579 34370TIP3 H174009 5.875 6.250 10.462 -1.2750 -1.7362 -0.2822 34370TIP3 H274010 5.935 6.116 10.422 1.1951 -0.6258 -0.4841 34371TIP3 OH274011 1.209 10.790 11.037 -0.5147 -0.0838 0.1587 34371TIP3 H174012 1.207 10.795 11.132 0.2544 -1.1770 0.2403 34371TIP3 H274013 1.206 10.881 11.008 1.8120 0.4043 1.2797 34372TIP3 OH274014 0.536 1.529 0.224 -0.0083 0.0119 0.0599 34372TIP3 H174015 0.615 1.581 0.230 0.6785 -1.0582 0.6125 34372TIP3 H274016 0.478 1.579 0.167 1.3977 0.3707 -1.0918 34373TIP3 OH274017 11.562 3.591 14.345 0.3673 0.3164 0.6395 34373TIP3 H174018 11.591 3.587 14.436 0.3286 -0.2502 0.6264 34373TIP3 H274019 11.536 3.502 14.323 0.4887 0.4226 0.0342 34374TIP3 OH274020 8.811 7.140 4.880 0.1421 0.1619 -0.2828 34374TIP3 H174021 8.764 7.137 4.963 1.4547 1.0385 0.5345 34374TIP3 H274022 8.773 7.215 4.834 -0.9119 -0.6121 -0.6970 34375TIP3 OH274023 9.434 3.003 12.741 -0.2229 0.9649 1.0001 34375TIP3 H174024 9.389 2.921 12.762 2.0919 -0.5396 0.4246 34375TIP3 H274025 9.500 3.012 12.809 0.0106 1.9953 0.6482 34376TIP3 OH274026 11.053 11.002 10.726 0.2988 0.1526 -0.3705 34376TIP3 H174027 11.026 11.003 10.817 -0.9880 1.3373 -0.7455 34376TIP3 H274028 10.975 10.974 10.678 0.5266 0.9496 -1.2275 34377TIP3 OH274029 7.385 4.241 2.228 -0.5281 0.2485 0.0861 34377TIP3 H174030 7.337 4.185 2.290 1.1954 -1.2516 0.1543 34377TIP3 H274031 7.449 4.287 2.283 0.8158 -0.8702 -0.4816 34378TIP3 OH274032 8.479 3.630 10.062 -0.2560 -0.0903 -0.3455 34378TIP3 H174033 8.466 3.696 10.130 1.3915 0.0227 -0.1072 34378TIP3 H274034 8.569 3.643 10.032 0.1043 -2.2069 -0.3324 34379TIP3 OH274035 9.571 6.320 4.731 -0.5071 -0.2149 -0.1016 34379TIP3 H174036 9.629 6.373 4.785 0.1564 0.6166 -1.5601 34379TIP3 H274037 9.503 6.381 4.702 0.3155 -0.0762 -1.8756 34380TIP3 OH274038 0.674 0.198 2.654 0.1371 -0.0874 -0.2907 34380TIP3 H174039 0.631 0.276 2.689 3.5620 1.9040 -0.1049 34380TIP3 H274040 0.715 0.156 2.729 1.0729 -0.1775 -0.8302 34381TIP3 OH274041 1.764 3.369 15.178 -0.1004 -0.1143 0.3850 34381TIP3 H174042 1.831 3.389 15.244 -2.1622 0.4784 2.4243 34381TIP3 H274043 1.756 3.449 15.127 -0.3729 0.3810 1.1858 34382TIP3 OH274044 9.573 10.388 11.609 0.0511 0.3727 -0.2169 34382TIP3 H174045 9.550 10.350 11.693 -1.9564 1.5055 -0.1946 34382TIP3 H274046 9.669 10.385 11.607 0.0742 -2.2400 0.8430 34383TIP3 OH274047 3.378 7.383 1.685 1.0363 -0.1091 0.1366 34383TIP3 H174048 3.427 7.453 1.642 -1.5665 1.7728 0.0562 34383TIP3 H274049 3.316 7.352 1.620 0.9830 -1.3132 0.7289 34384TIP3 OH274050 7.061 1.479 4.712 -0.3205 -0.5284 0.1058 34384TIP3 H174051 7.088 1.458 4.802 0.2163 1.9471 0.5898 34384TIP3 H274052 7.134 1.452 4.658 0.7960 0.9207 0.8155 34385TIP3 OH274053 4.031 3.787 13.687 -0.2433 -0.3485 0.5137 34385TIP3 H174054 4.014 3.872 13.729 -0.1397 0.2028 -0.5202 34385TIP3 H274055 3.948 3.740 13.695 -0.5607 0.1742 0.3800 34386TIP3 OH274056 1.522 11.934 3.739 -0.2103 -0.2761 -0.0000 34386TIP3 H174057 1.439 11.912 3.696 -0.3600 -0.7366 0.5163 34386TIP3 H274058 1.551 11.852 3.778 1.9049 -0.8308 -2.4834 34387TIP3 OH274059 3.294 0.421 4.932 0.2244 0.0370 0.1651 34387TIP3 H174060 3.364 0.479 4.902 -0.0601 -0.2915 -1.1916 34387TIP3 H274061 3.251 0.470 5.002 2.9289 -0.4868 2.4084 34388TIP3 OH274062 8.599 1.903 12.820 -0.2651 -0.5841 -0.4776 34388TIP3 H174063 8.683 1.916 12.864 0.8110 -1.3062 -2.1825 34388TIP3 H274064 8.583 1.986 12.774 -0.8988 -0.1711 0.4682 34389TIP3 OH274065 1.891 7.702 4.871 -0.2656 -0.1808 -0.3406 34389TIP3 H174066 1.907 7.764 4.800 -2.6547 0.4088 -0.4529 34389TIP3 H274067 1.821 7.646 4.838 -1.4720 0.1508 1.5521 34390TIP3 OH274068 1.290 7.939 2.232 -0.1632 0.1865 -0.2048 34390TIP3 H174069 1.383 7.961 2.229 -0.3535 0.9003 -1.6271 34390TIP3 H274070 1.283 7.855 2.186 -0.0768 -0.4915 0.9881 34391TIP3 OH274071 10.236 1.297 3.159 -0.0192 -0.0573 0.5583 34391TIP3 H174072 10.219 1.330 3.071 -0.4944 -1.1096 0.2268 34391TIP3 H274073 10.305 1.232 3.147 0.6625 0.5465 1.1365 34392TIP3 OH274074 11.418 2.288 2.826 -0.5997 -0.1760 0.3616 34392TIP3 H174075 11.371 2.206 2.845 -1.4567 0.1385 -0.3150 34392TIP3 H274076 11.417 2.294 2.730 -0.4457 0.5707 0.4067 34393TIP3 OH274077 6.736 2.992 10.342 0.1603 0.3440 -0.7213 34393TIP3 H174078 6.733 2.950 10.428 -2.8179 1.2227 -0.2711 34393TIP3 H274079 6.673 2.942 10.289 2.1749 -0.3783 -2.5467 34394TIP3 OH274080 6.318 3.326 3.697 0.6186 0.9051 0.2409 34394TIP3 H174081 6.232 3.366 3.708 -0.2850 -0.9018 0.2052 34394TIP3 H274082 6.367 3.350 3.776 0.2352 2.2827 0.0750 34395TIP3 OH274083 11.033 10.417 11.430 0.1221 0.1493 0.1621 34395TIP3 H174084 11.047 10.415 11.525 0.7034 0.6388 0.0974 34395TIP3 H274085 11.115 10.452 11.395 1.0617 -2.7382 -0.7671 34396TIP3 OH274086 4.935 8.525 5.477 0.1646 -0.5898 -0.6780 34396TIP3 H174087 4.905 8.499 5.390 0.2016 -0.3284 -0.7715 34396TIP3 H274088 4.883 8.472 5.538 -0.4721 -0.1537 -0.8357 34397TIP3 OH274089 10.565 2.865 4.806 0.3213 -0.5537 -0.1133 34397TIP3 H174090 10.474 2.837 4.802 0.0732 0.2305 -0.1723 34397TIP3 H274091 10.614 2.785 4.826 -0.4447 -0.8470 0.6537 34398TIP3 OH274092 10.683 3.905 1.894 -0.2186 0.0081 -0.2228 34398TIP3 H174093 10.704 3.825 1.847 1.0516 -1.9622 3.3649 34398TIP3 H274094 10.643 3.876 1.976 -0.3371 3.0819 0.9653 34399TIP3 OH274095 6.191 7.405 10.611 0.3131 0.9790 -0.3928 34399TIP3 H174096 6.147 7.451 10.539 2.3479 0.5142 -2.0497 34399TIP3 H274097 6.205 7.317 10.576 1.6585 0.8460 0.4435 34400TIP3 OH274098 4.137 10.844 5.864 0.1402 0.1819 -0.0793 34400TIP3 H174099 4.105 10.831 5.953 2.0534 1.4404 0.8822 34400TIP3 H274100 4.162 10.937 5.861 -1.4645 0.6486 -2.5248 34401TIP3 OH274101 4.408 1.256 2.619 -0.6826 0.2640 0.3465 34401TIP3 H174102 4.349 1.287 2.551 -0.2522 -0.1243 -0.2093 34401TIP3 H274103 4.444 1.336 2.657 -0.0544 0.4703 -0.6580 34402TIP3 OH274104 8.611 11.233 4.176 -0.6850 0.3455 -0.4671 34402TIP3 H174105 8.518 11.252 4.172 -0.3888 1.6733 -1.7227 34402TIP3 H274106 8.635 11.209 4.087 0.3993 1.2589 -0.4444 34403TIP3 OH274107 0.731 6.855 3.355 0.1484 -0.3481 0.1236 34403TIP3 H174108 0.723 6.763 3.333 0.0220 -0.4170 0.4452 34403TIP3 H274109 0.810 6.861 3.408 -1.2981 -0.7637 2.5209 34404TIP3 OH274110 0.925 4.199 10.580 0.3773 0.1211 0.0358 34404TIP3 H174111 0.835 4.197 10.614 -0.1881 -0.2129 -1.4117 34404TIP3 H274112 0.961 4.282 10.612 0.2008 -0.5606 2.1655 34405TIP3 OH274113 11.379 9.491 0.396 -0.6464 0.7983 -0.3731 34405TIP3 H174114 11.396 9.456 0.308 1.1703 2.3870 -0.7097 34405TIP3 H274115 11.466 9.497 0.436 -1.3515 1.0876 1.1714 34406TIP3 OH274116 10.353 10.972 3.714 0.1676 -0.4663 -0.0324 34406TIP3 H174117 10.303 11.043 3.674 0.8999 -0.6809 -1.3777 34406TIP3 H274118 10.443 10.987 3.686 0.5617 -1.1302 0.8422 34407TIP3 OH274119 4.690 6.876 4.517 -0.2056 -0.1636 0.3312 34407TIP3 H174120 4.782 6.871 4.490 -0.5277 1.3315 -1.1798 34407TIP3 H274121 4.658 6.786 4.507 0.5895 -0.3190 -1.0451 34408TIP3 OH274122 2.797 0.706 5.806 -0.0027 0.3548 -0.4040 34408TIP3 H174123 2.876 0.680 5.854 1.3085 1.3239 -1.9377 34408TIP3 H274124 2.753 0.768 5.864 -0.5835 -1.4225 1.1732 34409TIP3 OH274125 7.814 0.089 12.879 0.3838 -0.2504 0.4931 34409TIP3 H174126 7.848 0.053 12.961 -0.9609 -1.9414 0.3590 34409TIP3 H274127 7.833 0.183 12.885 1.0442 -0.4507 2.3564 34410TIP3 OH274128 8.364 2.481 0.449 -0.3703 -1.0829 0.0297 34410TIP3 H174129 8.388 2.398 0.409 1.0231 -0.8314 0.3061 34410TIP3 H274130 8.435 2.500 0.510 -0.9563 0.0280 0.3981 34411TIP3 OH274131 10.871 2.322 1.883 -0.4965 0.1375 0.3459 34411TIP3 H174132 10.958 2.294 1.912 -1.1417 0.3884 2.7559 34411TIP3 H274133 10.816 2.245 1.893 -0.5903 0.0006 -1.1000 34412TIP3 OH274134 3.682 7.976 10.586 -0.2588 -0.2857 0.0663 34412TIP3 H174135 3.744 7.986 10.658 -2.1280 -1.5467 1.9782 34412TIP3 H274136 3.702 7.890 10.549 -0.2336 -0.2762 0.0575 34413TIP3 OH274137 7.304 11.089 4.218 0.1004 -0.1384 0.6614 34413TIP3 H174138 7.243 11.015 4.215 -0.0860 0.0304 -0.5402 34413TIP3 H274139 7.247 11.166 4.229 -0.0419 0.1058 -1.3297 34414TIP3 OH274140 4.378 11.780 4.380 -0.2223 0.0346 -0.7736 34414TIP3 H174141 4.310 11.836 4.418 -1.4500 0.0024 -2.7424 34414TIP3 H274142 4.441 11.766 4.451 -1.3624 1.5265 0.6057 34415TIP3 OH274143 6.663 0.134 12.943 -0.1919 0.0263 0.0840 34415TIP3 H174144 6.664 0.201 12.874 -1.5892 -1.8513 -1.8767 34415TIP3 H274145 6.576 0.143 12.983 0.5351 0.9681 1.5364 34416TIP3 OH274146 1.930 1.014 14.928 -0.5073 -0.3904 0.7885 34416TIP3 H174147 1.945 1.100 14.966 0.5903 -0.7445 1.2081 34416TIP3 H274148 2.017 0.983 14.904 -1.1431 0.0823 -2.7260 34417TIP3 OH274149 4.920 4.965 12.732 -0.1743 -0.1459 -0.4875 34417TIP3 H174150 4.875 4.885 12.758 -2.3205 1.0908 -0.1486 34417TIP3 H274151 4.921 4.961 12.636 1.3825 -1.4023 -0.4411 34418TIP3 OH274152 6.608 10.302 12.353 0.1596 0.3341 -0.5809 34418TIP3 H174153 6.631 10.392 12.374 -1.3133 0.7776 -0.7088 34418TIP3 H274154 6.691 10.255 12.354 1.0634 1.8254 -1.2030 34419TIP3 OH274155 5.980 5.934 1.346 0.0753 -0.1098 -0.5776 34419TIP3 H174156 6.068 5.945 1.310 0.3424 -0.1755 0.0315 34419TIP3 H274157 5.995 5.905 1.437 -0.5729 -1.3778 -0.8425 34420TIP3 OH274158 8.516 9.974 14.999 -0.0796 0.1614 0.0040 34420TIP3 H174159 8.605 10.008 15.004 -0.2265 0.5249 0.2410 34420TIP3 H274160 8.525 9.888 14.958 0.4063 0.0979 0.2341 34421TIP3 OH274161 6.936 11.143 3.726 0.4446 0.1692 0.4451 34421TIP3 H174162 6.854 11.191 3.744 -0.4078 -0.5820 -1.2020 34421TIP3 H274163 6.959 11.169 3.637 1.7460 -0.0371 0.7122 34422TIP3 OH274164 8.469 2.507 3.968 0.7521 0.4002 0.1410 34422TIP3 H174165 8.518 2.554 3.900 -1.0875 0.3273 -1.3159 34422TIP3 H274166 8.383 2.549 3.969 -0.2895 -1.6068 0.2035 34423TIP3 OH274167 0.318 10.123 0.281 0.2108 -0.2983 0.2482 34423TIP3 H174168 0.332 10.210 0.244 -0.0537 -0.1965 0.3898 34423TIP3 H274169 0.230 10.126 0.317 -0.2494 -0.9757 -0.7563 34424TIP3 OH274170 2.722 9.827 10.996 0.2607 0.2976 -0.2841 34424TIP3 H174171 2.794 9.802 10.938 -0.0489 0.5230 -0.7734 34424TIP3 H274172 2.644 9.790 10.955 0.0969 0.0263 0.2613 34425TIP3 OH274173 7.019 12.056 3.092 -0.0615 0.7776 -0.8793 34425TIP3 H174174 7.008 11.982 3.032 -0.5103 1.3628 -1.5330 34425TIP3 H274175 7.113 12.057 3.111 -0.4580 -2.5366 2.5270 34426TIP3 OH274176 12.084 4.242 11.890 0.0905 0.4794 -0.1828 34426TIP3 H174177 0.029 4.211 11.948 0.6971 0.1024 -1.0831 34426TIP3 H274178 0.007 4.283 11.817 -0.6636 1.2896 -0.2251 34427TIP3 OH274179 6.892 5.351 0.592 -0.1041 0.1129 0.5432 34427TIP3 H174180 6.891 5.442 0.621 0.4257 0.0569 0.7529 34427TIP3 H274181 6.963 5.310 0.643 -0.1671 -0.3512 0.2674 34428TIP3 OH274182 3.282 9.308 15.349 -0.1151 0.6509 -0.0896 34428TIP3 H174183 3.296 9.357 15.430 -1.0281 -0.4226 0.7547 34428TIP3 H274184 3.369 9.295 15.313 0.3075 1.0968 0.7512 34429TIP3 OH274185 5.547 3.379 13.679 0.2339 -0.3573 -0.5684 34429TIP3 H174186 5.614 3.410 13.740 -0.3402 -2.0201 0.9932 34429TIP3 H274187 5.536 3.451 13.617 3.4892 -0.0410 -0.9620 34430TIP3 OH274188 2.105 10.164 10.677 -0.2306 0.4278 0.3565 34430TIP3 H174189 2.168 10.225 10.718 0.6782 0.5285 -1.1096 34430TIP3 H274190 2.038 10.221 10.639 0.8257 0.5998 -1.3561 34431TIP3 OH274191 4.793 2.085 14.069 0.3612 -0.2927 -0.0541 34431TIP3 H174192 4.788 2.177 14.044 -1.1421 -0.4023 -0.2162 34431TIP3 H274193 4.810 2.039 13.987 1.0094 -0.1762 0.0099 34432TIP3 OH274194 10.384 1.718 1.186 0.5949 0.7311 0.1570 34432TIP3 H174195 10.292 1.710 1.162 -0.0237 0.8768 2.2498 34432TIP3 H274196 10.385 1.784 1.256 2.2300 0.4196 0.4856 34433TIP3 OH274197 1.180 6.364 6.607 0.0489 0.2294 0.0335 34433TIP3 H174198 1.221 6.384 6.691 -0.4941 1.8041 -0.0505 34433TIP3 H274199 1.094 6.329 6.630 1.1803 -2.7490 0.1966 34434TIP3 OH274200 6.745 7.876 5.624 -0.3162 0.0132 -0.6325 34434TIP3 H174201 6.821 7.870 5.565 -0.8161 -0.1026 -1.2742 34434TIP3 H274202 6.699 7.955 5.596 -0.6203 -0.1067 -0.4727 34435TIP3 OH274203 2.063 6.900 12.691 0.0536 -0.1171 -0.0454 34435TIP3 H174204 2.057 6.971 12.754 4.0361 0.6281 -0.2667 34435TIP3 H274205 2.019 6.826 12.735 -0.1522 1.2252 2.1854 34436TIP3 OH274206 9.466 7.802 14.425 -0.1715 -0.4742 -0.3171 34436TIP3 H174207 9.451 7.726 14.369 -0.1215 -0.5077 -0.2847 34436TIP3 H274208 9.546 7.781 14.473 -0.6914 -0.8318 0.4180 34437TIP3 OH274209 2.961 2.714 1.568 -0.0866 -0.1002 0.3017 34437TIP3 H174210 2.919 2.643 1.617 -0.7343 1.5550 2.2426 34437TIP3 H274211 3.043 2.730 1.614 -0.7548 1.5539 0.9740 34438TIP3 OH274212 6.047 11.203 14.658 0.4105 0.0007 0.4902 34438TIP3 H174213 6.078 11.215 14.748 2.1203 -0.6990 0.0461 34438TIP3 H274214 6.095 11.269 14.607 -0.9314 0.7423 0.1405 34439TIP3 OH274215 10.812 5.305 2.992 0.4142 -0.5103 0.8332 34439TIP3 H174216 10.742 5.260 2.946 0.5101 -0.5501 0.7258 34439TIP3 H274217 10.850 5.239 3.050 4.5255 -2.5436 -3.4794 34440TIP3 OH274218 11.811 1.188 4.684 0.4021 -0.7655 -0.1532 34440TIP3 H174219 11.897 1.230 4.681 -0.4441 1.1208 0.2620 34440TIP3 H274220 11.813 1.132 4.761 1.3204 -0.8747 -0.2557 34441TIP3 OH274221 10.105 7.146 10.901 0.7373 0.3695 0.4876 34441TIP3 H174222 10.119 7.195 10.982 -0.8894 -0.5611 1.3882 34441TIP3 H274223 10.126 7.055 10.924 1.1787 0.2310 -0.4174 34442TIP3 OH274224 0.634 8.086 14.492 -0.2436 0.9689 -0.1274 34442TIP3 H174225 0.590 8.069 14.575 2.3386 -0.6142 1.0600 34442TIP3 H274226 0.615 8.010 14.438 1.5567 -0.1432 0.7056 34443TIP3 OH274227 10.094 2.305 3.386 0.8510 -0.0621 0.4300 34443TIP3 H174228 10.043 2.269 3.458 0.1650 0.1635 0.0709 34443TIP3 H274229 10.126 2.228 3.338 -0.0036 -0.2137 0.0809 34444TIP3 OH274230 9.970 7.453 10.311 0.8023 -0.3842 -0.1214 34444TIP3 H174231 10.050 7.504 10.303 1.0846 -0.8948 -0.6623 34444TIP3 H274232 10.000 7.366 10.338 0.1391 0.3478 3.3909 34445TIP3 OH274233 10.586 4.629 5.405 -0.0324 -0.4382 -0.2442 34445TIP3 H174234 10.613 4.703 5.352 -0.6165 0.8553 1.2056 34445TIP3 H274235 10.601 4.657 5.496 -0.2742 -2.0803 0.3457 34446TIP3 OH274236 8.763 9.655 0.160 0.1536 -0.0742 -0.1882 34446TIP3 H174237 8.695 9.589 0.149 -0.2797 0.7715 -3.4967 34446TIP3 H274238 8.752 9.715 0.086 3.5702 0.9495 -0.0704 34447TIP3 OH274239 6.906 7.880 2.808 0.3113 0.2993 0.4496 34447TIP3 H174240 6.974 7.913 2.749 0.3139 0.6505 0.6443 34447TIP3 H274241 6.863 7.959 2.842 -0.6374 0.0680 -0.1806 34448TIP3 OH274242 4.866 2.962 13.388 -0.2750 0.0480 -0.1890 34448TIP3 H174243 4.812 3.011 13.450 -0.9430 0.1349 -0.8321 34448TIP3 H274244 4.824 2.974 13.303 0.4206 -0.3751 -0.6107 34449TIP3 OH274245 5.379 5.670 2.535 -0.2356 0.6513 0.5852 34449TIP3 H174246 5.468 5.677 2.502 -0.6205 -0.2825 -0.7187 34449TIP3 H274247 5.384 5.604 2.604 0.3746 1.8395 1.7164 34450TIP3 OH274248 6.003 4.388 3.758 0.3100 -0.0177 0.1285 34450TIP3 H174249 6.029 4.392 3.850 -0.6801 1.2093 0.3759 34450TIP3 H274250 5.918 4.345 3.759 0.4364 -0.2904 -0.2645 34451TIP3 OH274251 7.873 3.821 1.803 -0.1700 0.4563 -0.0744 34451TIP3 H174252 7.923 3.766 1.863 -1.9248 0.3069 1.3533 34451TIP3 H274253 7.781 3.804 1.827 -0.9268 0.6578 -2.5929 34452TIP3 OH274254 5.560 8.052 11.473 0.4479 -0.3589 0.4936 34452TIP3 H174255 5.522 8.015 11.393 -1.0223 0.8969 0.5623 34452TIP3 H274256 5.647 8.081 11.447 -0.1450 0.3790 -0.7812 34453TIP3 OH274257 7.559 0.733 13.986 0.0395 0.0040 0.3639 34453TIP3 H174258 7.606 0.815 14.000 -1.6892 0.9360 0.9533 34453TIP3 H274259 7.541 0.731 13.892 0.6726 -0.0556 0.2373 34454TIP3 OH274260 6.316 2.199 12.611 0.2088 -0.2600 0.0123 34454TIP3 H174261 6.391 2.141 12.599 0.5330 0.3290 -0.9011 34454TIP3 H274262 6.354 2.286 12.623 -0.3122 -0.0586 0.2560 34455TIP3 OH274263 1.783 8.272 2.217 0.9403 -0.1765 0.9798 34455TIP3 H174264 1.875 8.293 2.199 0.4143 -0.4171 -2.6465 34455TIP3 H274265 1.776 8.178 2.204 -0.4608 0.2964 -3.2047 34456TIP3 OH274266 2.022 7.842 12.514 0.3302 0.4487 -0.0205 34456TIP3 H174267 1.956 7.793 12.465 0.8046 0.7341 -0.9702 34456TIP3 H274268 2.102 7.832 12.462 0.4377 2.2415 -0.2791 34457TIP3 OH274269 0.615 6.822 6.336 -0.8228 0.1837 0.7557 34457TIP3 H174270 0.653 6.795 6.253 -0.8697 -0.7298 1.0218 34457TIP3 H274271 0.641 6.753 6.398 -1.0595 0.6823 1.4219 34458TIP3 OH274272 10.577 6.919 11.118 -0.3474 -0.4638 -0.4699 34458TIP3 H174273 10.650 6.857 11.118 -0.3960 -0.5592 1.0799 34458TIP3 H274274 10.500 6.866 11.097 -0.2316 -0.7108 -0.2746 34459TIP3 OH274275 2.314 1.217 2.878 -0.2918 -0.3658 0.3784 34459TIP3 H174276 2.299 1.130 2.840 0.4696 0.1879 -1.2989 34459TIP3 H274277 2.392 1.249 2.833 -0.4300 1.0958 1.1419 34460TIP3 OH274278 7.026 2.756 0.723 -0.2201 0.0183 0.1423 34460TIP3 H174279 6.949 2.735 0.777 0.1141 2.0067 1.5182 34460TIP3 H274280 7.100 2.717 0.770 -0.0051 1.1798 0.7968 34461TIP3 OH274281 6.460 10.413 9.413 0.7312 0.8599 0.0487 34461TIP3 H174282 6.401 10.338 9.412 2.2014 -0.3240 -0.6876 34461TIP3 H274283 6.468 10.439 9.322 2.1496 0.3289 -0.0012 34462TIP3 OH274284 5.833 5.363 3.753 -0.5868 -0.3054 -0.0455 34462TIP3 H174285 5.913 5.415 3.761 0.4948 -1.9332 0.2180 34462TIP3 H274286 5.831 5.337 3.661 -1.3901 0.5833 -0.2903 34463TIP3 OH274287 4.978 1.089 15.368 -0.6212 0.0880 0.0322 34463TIP3 H174288 4.906 1.124 15.316 0.0333 1.3222 -0.0813 34463TIP3 H274289 4.980 1.143 15.447 1.0363 1.0133 -0.5896 34464TIP3 OH274290 9.486 8.182 14.944 0.5280 -0.0296 -0.6136 34464TIP3 H174291 9.416 8.161 14.882 -0.1606 0.1923 0.0744 34464TIP3 H274292 9.531 8.257 14.906 0.3745 -0.1621 -1.0538 34465TIP3 OH274293 10.703 2.832 0.248 -0.1356 -0.0355 0.1577 34465TIP3 H174294 10.673 2.921 0.266 -0.2348 -0.3976 1.9665 34465TIP3 H274295 10.792 2.829 0.283 0.3473 -0.2875 -1.0583 34466TIP3 OH274296 0.360 6.944 10.822 0.5851 -0.2088 -0.7493 34466TIP3 H174297 0.449 6.920 10.798 0.2626 0.6163 -2.9896 34466TIP3 H274298 0.317 6.965 10.739 -1.8761 -1.1034 0.2035 34467TIP3 OH274299 4.992 0.603 0.105 0.2002 -0.8952 0.0663 34467TIP3 H174300 5.046 0.533 0.144 -1.2502 -1.7169 0.6756 34467TIP3 H274301 5.005 0.592 0.010 2.1914 -0.1559 0.2087 34468TIP3 OH274302 9.048 8.421 15.246 -0.6759 -0.1087 0.2778 34468TIP3 H174303 8.996 8.416 15.166 0.3699 0.1600 -0.4492 34468TIP3 H274304 9.062 8.514 15.260 -2.0709 -0.0688 1.6196 34469TIP3 OH274305 7.859 1.877 0.857 0.4018 -0.1479 0.8189 34469TIP3 H174306 7.882 1.817 0.929 -2.0017 -1.3633 0.6499 34469TIP3 H274307 7.838 1.820 0.784 -1.5539 0.8841 0.5216 34470TIP3 OH274308 7.284 6.203 11.329 -0.1226 -0.1516 -0.6043 34470TIP3 H174309 7.324 6.151 11.399 0.5098 -1.7745 -2.0927 34470TIP3 H274310 7.324 6.290 11.337 1.2568 -0.8161 -0.0166 34471TIP3 OH274311 6.609 12.115 4.001 0.2395 -0.2623 -0.1194 34471TIP3 H174312 6.529 12.071 4.030 0.1129 0.0816 0.0573 34471TIP3 H274313 6.618 12.091 3.909 -2.7936 3.6034 -1.6824 34472TIP3 OH274314 9.604 6.788 0.747 0.4297 -0.1413 0.4193 34472TIP3 H174315 9.518 6.750 0.730 0.5629 0.2544 -1.4347 34472TIP3 H274316 9.641 6.801 0.659 2.0329 0.4650 1.1570 34473TIP3 OH274317 6.361 9.351 0.808 -0.3301 -0.3221 0.0975 34473TIP3 H174318 6.451 9.347 0.775 -0.4305 -1.3624 -0.0753 34473TIP3 H274319 6.331 9.438 0.782 1.0800 0.6123 1.4174 34474TIP3 OH274320 11.848 3.339 0.960 -0.9053 0.5597 0.3895 34474TIP3 H174321 11.853 3.416 1.015 -1.7922 0.5252 0.5343 34474TIP3 H274322 11.754 3.320 0.953 -0.8150 0.4589 -0.9741 34475TIP3 OH274323 6.726 3.115 2.747 0.7065 -0.1578 0.0434 34475TIP3 H174324 6.637 3.114 2.713 1.2118 -0.2611 -1.3288 34475TIP3 H274325 6.720 3.166 2.828 -0.6531 -0.4900 0.1792 34476TIP3 OH274326 2.664 12.049 11.229 0.1815 -0.1030 0.0044 34476TIP3 H174327 2.673 12.025 11.137 0.2827 0.2751 -0.0859 34476TIP3 H274328 2.634 11.968 11.272 -0.4313 -0.1302 -0.4536 34477TIP3 OH274329 7.849 7.510 5.085 0.0162 0.0811 -0.4244 34477TIP3 H174330 7.849 7.568 5.161 -0.1923 -0.3306 -0.1072 34477TIP3 H274331 7.940 7.508 5.056 0.5916 -1.7340 1.3351 34478TIP3 OH274332 2.515 8.971 1.221 -0.1738 -0.8984 0.3029 34478TIP3 H174333 2.546 8.911 1.290 0.8382 -2.4620 -1.4288 34478TIP3 H274334 2.455 8.918 1.168 1.3619 -0.6870 -1.7530 34479TIP3 OH274335 2.250 2.231 0.749 0.3902 -0.3568 -0.3938 34479TIP3 H174336 2.259 2.169 0.677 -0.8299 -1.1017 0.0570 34479TIP3 H274337 2.339 2.259 0.769 0.8009 -0.6631 -1.7302 34480TIP3 OH274338 9.238 5.961 14.006 0.2157 -0.2685 -0.1298 34480TIP3 H174339 9.144 5.961 13.987 0.4101 -1.4648 -1.2502 34480TIP3 H274340 9.246 6.012 14.087 -1.1756 1.3643 -0.9491 34481TIP3 OH274341 0.768 1.266 3.556 0.2477 -0.6522 -0.5169 34481TIP3 H174342 0.780 1.321 3.633 0.3225 1.5099 -1.9838 34481TIP3 H274343 0.673 1.256 3.547 0.1970 0.0382 -0.7636 34482TIP3 OH274344 4.941 10.420 14.780 0.0321 -0.1456 -0.3489 34482TIP3 H174345 4.935 10.443 14.873 -1.6125 0.0075 -0.4650 34482TIP3 H274346 5.022 10.462 14.750 -1.0032 2.5326 0.2961 34483TIP3 OH274347 9.644 9.829 13.737 0.7266 -0.4512 0.4670 34483TIP3 H174348 9.648 9.840 13.832 0.1247 1.3850 0.3262 34483TIP3 H274349 9.717 9.881 13.704 -0.5708 1.0621 -0.1551 34484TIP3 OH274350 7.020 6.402 0.177 -0.0198 -0.0994 -0.0654 34484TIP3 H174351 7.026 6.422 0.084 -1.2078 -1.2842 -0.4256 34484TIP3 H274352 6.942 6.348 0.185 0.9761 -1.4255 1.3601 34485TIP3 OH274353 3.091 9.513 13.952 -0.1707 0.0421 0.5664 34485TIP3 H174354 3.059 9.553 14.033 -0.5744 -1.1377 1.0107 34485TIP3 H274355 3.125 9.428 13.979 1.7373 0.5307 -0.1854 34486TIP3 OH274356 12.038 5.172 14.177 -0.0804 0.8822 0.5716 34486TIP3 H174357 12.107 5.150 14.240 0.2061 2.3299 0.7960 34486TIP3 H274358 11.958 5.174 14.229 -0.5583 -1.9247 0.1139 34487TIP3 OH274359 11.574 11.301 1.737 -0.1728 0.3702 0.0530 34487TIP3 H174360 11.648 11.350 1.772 -0.7605 0.3412 1.3923 34487TIP3 H274361 11.608 11.261 1.657 1.8941 -1.3088 1.6566 34488TIP3 OH274362 0.014 10.724 14.061 -0.0079 -0.3484 0.2257 34488TIP3 H174363 12.071 10.695 13.999 -0.6886 -0.4536 0.9790 34488TIP3 H274364 0.067 10.646 14.077 -0.5779 -0.6534 0.6851 34489TIP3 OH274365 1.779 3.999 4.845 0.4122 -0.0270 -0.2933 34489TIP3 H174366 1.737 4.054 4.779 -1.2884 -0.3538 0.4703 34489TIP3 H274367 1.847 3.952 4.797 2.4754 3.1966 -0.8702 34490TIP3 OH274368 0.500 3.232 4.620 -0.6593 -0.7554 0.5171 34490TIP3 H174369 0.480 3.316 4.580 0.2934 -0.6937 0.1242 34490TIP3 H274370 0.579 3.248 4.672 -0.0066 -1.5700 -0.1892 34491TIP3 OH274371 2.531 9.087 11.548 -0.3058 -0.7546 -0.8734 34491TIP3 H174372 2.543 9.017 11.483 0.2479 -0.6870 -0.8461 34491TIP3 H274373 2.606 9.145 11.535 0.7413 -1.6115 0.9316 34492TIP3 OH274374 2.167 9.031 15.289 -0.0901 -0.4004 -0.4106 34492TIP3 H174375 2.139 9.094 15.356 0.4886 0.5552 -1.0442 34492TIP3 H274376 2.099 9.035 15.222 0.5379 0.4635 -1.0189 34493TIP3 OH274377 9.055 1.450 10.874 0.3446 -0.5159 -0.1337 34493TIP3 H174378 9.010 1.533 10.861 1.1057 -0.2033 -0.8684 34493TIP3 H274379 9.139 1.474 10.913 0.9211 -0.8475 -1.1320 34494TIP3 OH274380 2.136 11.451 2.664 -0.4794 0.0243 0.1118 34494TIP3 H174381 2.137 11.400 2.583 0.6040 0.3042 -0.0665 34494TIP3 H274382 2.164 11.539 2.638 -0.4904 0.2188 0.7316 34495TIP3 OH274383 12.048 12.112 2.474 0.3076 0.6203 0.0930 34495TIP3 H174384 12.015 0.044 2.402 1.0556 2.4884 1.1293 34495TIP3 H274385 11.973 12.101 2.532 0.1711 0.5811 -0.0894 34496TIP3 OH274386 1.237 10.801 14.348 0.0569 -0.0144 -0.4904 34496TIP3 H174387 1.177 10.795 14.274 -0.0615 -0.3549 -0.3697 34496TIP3 H274388 1.198 10.868 14.405 0.6488 0.9467 -1.1773 34497TIP3 OH274389 11.205 11.753 4.123 0.0799 -0.2954 -0.1682 34497TIP3 H174390 11.299 11.759 4.135 0.1589 0.6651 -1.0705 34497TIP3 H274391 11.168 11.805 4.195 0.3422 1.0276 -0.9444 34498TIP3 OH274392 6.573 11.042 4.679 -0.2998 -0.0416 0.1441 34498TIP3 H174393 6.494 11.093 4.695 -0.1450 0.2671 -0.0759 34498TIP3 H274394 6.643 11.107 4.669 -0.5173 -0.1166 -2.7292 34499TIP3 OH274395 6.223 8.334 15.038 -0.5158 0.3930 0.3748 34499TIP3 H174396 6.237 8.246 15.001 -1.6202 0.5406 -0.4566 34499TIP3 H274397 6.223 8.320 15.133 -0.3102 -0.4471 0.2634 34500TIP3 OH274398 9.790 2.756 13.354 0.0100 0.0949 0.3875 34500TIP3 H174399 9.701 2.723 13.341 -0.2028 0.2317 1.3797 34500TIP3 H274400 9.817 2.719 13.438 1.3004 -0.8005 -0.3852 34501TIP3 OH274401 11.585 2.513 1.852 0.6067 0.0285 0.2337 34501TIP3 H174402 11.672 2.534 1.818 0.2331 -0.1824 -0.9146 34501TIP3 H274403 11.596 2.430 1.898 0.9925 -0.0618 -0.0149 34502TIP3 OH274404 2.147 9.232 14.296 -0.1076 -0.5506 -0.0756 34502TIP3 H174405 2.073 9.281 14.262 -0.0789 -0.2721 0.2526 34502TIP3 H274406 2.114 9.190 14.376 -0.2139 -1.3088 -0.5067 34503TIP3 OH274407 10.116 3.083 6.004 0.1602 -0.4569 0.1773 34503TIP3 H174408 10.191 3.023 6.001 2.4866 2.2996 -0.0193 34503TIP3 H274409 10.095 3.099 5.912 0.9035 0.6001 0.1837 34504TIP3 OH274410 7.766 0.065 0.844 0.5243 -0.5098 -0.1860 34504TIP3 H174411 7.759 12.114 0.904 -0.6051 0.9877 1.6537 34504TIP3 H274412 7.850 0.105 0.864 1.3308 -1.4664 -1.4772 34505TIP3 OH274413 5.793 2.406 9.746 -0.3902 -1.1123 0.7897 34505TIP3 H174414 5.861 2.433 9.685 -0.3882 -0.4285 1.0812 34505TIP3 H274415 5.817 2.448 9.829 -0.4564 -1.9185 1.2363 34506TIP3 OH274416 1.490 0.181 3.343 0.6210 -0.0369 -0.3462 34506TIP3 H174417 1.456 0.096 3.370 -0.1767 0.8536 1.7243 34506TIP3 H274418 1.458 0.193 3.254 -1.5964 -0.7580 0.2958 34507TIP3 OH274419 9.772 0.149 3.437 -0.2123 0.1466 -0.2446 34507TIP3 H174420 9.725 0.208 3.378 -1.6581 0.0610 0.7680 34507TIP3 H274421 9.821 0.091 3.379 -2.2500 -0.4813 -1.4385 34508TIP3 OH274422 10.240 1.997 1.654 -0.2629 0.1218 -0.0221 34508TIP3 H174423 10.278 2.079 1.684 -0.0771 -0.6168 1.8980 34508TIP3 H274424 10.313 1.936 1.651 -0.4829 -0.1148 -0.9648 34509TIP3 OH274425 3.678 6.730 13.393 -0.5209 0.4375 0.2040 34509TIP3 H174426 3.705 6.728 13.301 -1.9309 0.5474 -0.2335 34509TIP3 H274427 3.741 6.788 13.435 0.2267 0.2786 -0.6609 34510TIP3 OH274428 3.891 2.319 14.389 -0.3837 0.2120 0.0205 34510TIP3 H174429 3.841 2.286 14.464 -0.9452 -1.3167 -0.9856 34510TIP3 H274430 3.879 2.414 14.392 -0.4535 0.1818 1.8098 34511TIP3 OH274431 0.385 11.790 2.335 -0.5225 -0.1488 -0.2500 34511TIP3 H174432 0.331 11.714 2.315 1.7963 -1.9993 0.1108 34511TIP3 H274433 0.366 11.810 2.427 -0.6845 -0.6866 -0.1640 34512TIP3 OH274434 10.342 3.952 0.735 -0.2706 0.0620 -0.2210 34512TIP3 H174435 10.418 3.918 0.783 -1.8586 -1.5695 1.3033 34512TIP3 H274436 10.337 3.896 0.657 -1.4140 -1.7023 1.0361 34513TIP3 OH274437 4.864 11.471 10.757 -0.1001 0.2697 -0.1594 34513TIP3 H174438 4.938 11.417 10.727 -1.0222 -1.2873 0.2366 34513TIP3 H274439 4.872 11.469 10.853 0.9302 2.4705 -0.1291 34514TIP3 OH274440 6.169 9.592 3.850 -0.2880 0.2843 0.0829 34514TIP3 H174441 6.184 9.547 3.767 -0.1923 1.0796 -0.3327 34514TIP3 H274442 6.255 9.593 3.893 0.0463 1.4189 -0.5887 34515TIP3 OH274443 4.706 2.532 1.085 -0.0833 0.7484 0.1363 34515TIP3 H174444 4.694 2.477 1.162 -0.0630 0.0350 -0.3635 34515TIP3 H274445 4.800 2.548 1.080 0.0946 -0.4357 -0.5701 34516TIP3 OH274446 5.804 2.554 0.645 -0.1786 0.2592 1.0124 34516TIP3 H174447 5.860 2.520 0.575 -0.4514 -2.7950 2.0943 34516TIP3 H274448 5.864 2.575 0.716 -0.1573 -0.0446 1.0863 34517TIP3 OH274449 7.254 3.653 4.583 -0.1683 -0.1273 0.3961 34517TIP3 H174450 7.331 3.620 4.537 0.3585 0.2123 1.0062 34517TIP3 H274451 7.245 3.596 4.660 1.6339 1.9265 2.2716 34518TIP3 OH274452 9.642 8.560 2.237 0.3180 0.4300 -0.2139 34518TIP3 H174453 9.557 8.585 2.201 -0.7413 -1.2651 0.9638 34518TIP3 H274454 9.652 8.615 2.316 -0.1579 -0.0702 0.1971 34519TIP3 OH274455 1.918 9.570 14.391 -0.3018 -0.1061 -0.2733 34519TIP3 H174456 1.936 9.591 14.483 -0.3947 -2.4062 0.3386 34519TIP3 H274457 1.965 9.637 14.341 2.1865 -0.4646 1.4155 34520TIP3 OH274458 2.501 6.791 1.403 -0.1224 0.1523 0.4798 34520TIP3 H174459 2.542 6.847 1.338 1.4568 -2.1496 -0.6644 34520TIP3 H274460 2.470 6.715 1.354 -1.7564 -0.2418 2.0016 34521TIP3 OH274461 5.255 2.233 3.156 -0.0169 0.1377 0.2311 34521TIP3 H174462 5.339 2.272 3.131 -0.2760 1.2699 1.0395 34521TIP3 H274463 5.277 2.144 3.183 1.2276 0.9416 2.0896 34522TIP3 OH274464 3.810 0.100 4.629 0.4784 0.4995 0.1866 34522TIP3 H174465 3.717 0.107 4.650 0.7375 1.0503 1.1892 34522TIP3 H274466 3.816 0.021 4.575 -0.7808 1.3172 -1.2473 34523TIP3 OH274467 3.651 1.215 4.871 -0.4710 -0.1579 -0.1007 34523TIP3 H174468 3.625 1.185 4.958 0.5901 -2.1930 -0.4168 34523TIP3 H274469 3.743 1.187 4.863 -0.3900 0.4778 -1.6709 34524TIP3 OH274470 0.501 1.272 3.260 0.3183 -0.1883 0.2051 34524TIP3 H174471 0.423 1.272 3.316 0.3570 -0.4607 0.2591 34524TIP3 H274472 0.467 1.257 3.172 0.1586 1.2197 0.0140 34525TIP3 OH274473 2.544 6.586 13.617 0.6225 -0.2710 -0.2245 34525TIP3 H174474 2.469 6.613 13.564 -0.6138 0.7457 1.9014 34525TIP3 H274475 2.600 6.663 13.621 -0.8451 0.8301 2.3716 34526TIP3 OH274476 5.098 6.100 11.580 0.0622 0.6897 -0.0405 34526TIP3 H174477 5.144 6.130 11.658 1.8453 -0.6878 -0.5116 34526TIP3 H274478 5.081 6.007 11.596 0.0954 0.4850 -1.1302 34527TIP3 OH274479 12.093 0.891 2.752 0.4734 -0.3053 -0.2594 34527TIP3 H174480 12.057 0.979 2.739 -0.7898 -0.9233 -1.1204 34527TIP3 H274481 12.078 0.873 2.845 0.0538 0.1009 -0.2427 34528TIP3 OH274482 3.458 4.467 11.115 0.6424 -0.2656 0.1666 34528TIP3 H174483 3.499 4.404 11.055 -0.5047 -2.3714 1.4695 34528TIP3 H274484 3.471 4.428 11.202 -0.9682 0.8121 0.9202 34529TIP3 OH274485 8.863 4.719 14.780 -0.5193 -0.2509 -0.4772 34529TIP3 H174486 8.895 4.805 14.754 -2.7475 0.2833 -1.7180 34529TIP3 H274487 8.911 4.699 14.861 1.6794 1.1024 -1.3455 34530TIP3 OH274488 0.674 11.995 12.959 0.5635 0.1495 0.8801 34530TIP3 H174489 0.768 12.005 12.975 0.3243 1.6187 1.5701 34530TIP3 H274490 0.638 12.081 12.980 -0.8462 -0.1826 -0.0735 34531TIP3 OH274491 4.692 4.563 15.353 -0.1014 -0.2548 0.2274 34531TIP3 H174492 4.741 4.580 15.434 -0.9956 0.4267 0.6544 34531TIP3 H274493 4.757 4.533 15.290 0.9180 0.9936 0.6560 34532TIP3 OH274494 2.580 7.527 0.690 0.3233 0.7315 0.1014 34532TIP3 H174495 2.486 7.519 0.705 0.7723 -1.1069 2.5419 34532TIP3 H274496 2.603 7.613 0.726 0.0622 -0.2841 2.9089 34533TIP3 OH274497 7.565 6.514 0.788 0.5945 0.3305 0.4192 34533TIP3 H174498 7.496 6.569 0.751 -0.1672 -0.3536 0.7850 34533TIP3 H274499 7.552 6.519 0.882 1.5714 0.8395 0.5481 34534TIP3 OH274500 6.762 3.013 13.984 0.1708 0.5620 -0.2449 34534TIP3 H174501 6.726 3.034 13.898 1.7772 2.4853 -0.5302 34534TIP3 H274502 6.741 2.921 13.997 -2.4710 0.9056 -1.4737 34535TIP3 OH274503 2.947 7.073 13.932 -0.3994 0.1331 0.2034 34535TIP3 H174504 3.001 7.007 13.889 1.7714 3.0941 -2.0532 34535TIP3 H274505 2.992 7.090 14.015 1.1296 1.1629 -0.7846 34536TIP3 OH274506 3.183 7.705 12.031 0.9517 -0.3949 -0.2406 34536TIP3 H174507 3.226 7.777 11.985 1.1720 -0.8421 -0.7400 34536TIP3 H274508 3.245 7.680 12.099 1.5196 -1.0765 -0.9942 34537TIP3 OH274509 7.585 3.329 2.128 -0.3617 0.3492 -0.0411 34537TIP3 H174510 7.624 3.374 2.053 -1.2380 0.3379 -0.5165 34537TIP3 H274511 7.593 3.392 2.200 3.3099 -0.7871 0.7341 34538TIP3 OH274512 8.209 1.173 0.282 0.1940 -0.0955 0.1005 34538TIP3 H174513 8.163 1.152 0.200 -0.1239 -2.1721 0.7302 34538TIP3 H274514 8.193 1.266 0.296 -1.7472 -0.2176 -0.9872 34539TIP3 OH274515 3.299 7.175 15.315 -0.4324 0.1220 0.6156 34539TIP3 H174516 3.238 7.104 15.293 0.2989 0.1670 -1.8284 34539TIP3 H274517 3.250 7.255 15.294 -0.5338 0.2924 1.4498 34540TIP3 OH274518 2.384 9.692 3.196 -0.2886 0.5141 -0.3313 34540TIP3 H174519 2.305 9.736 3.165 -0.7679 -0.2555 -0.2398 34540TIP3 H274520 2.362 9.599 3.192 1.4474 0.1153 -2.7091 34541TIP3 OH274521 11.786 8.344 5.835 -0.5929 0.1243 0.1928 34541TIP3 H174522 11.734 8.423 5.819 1.1445 1.5873 1.3467 34541TIP3 H274523 11.764 8.319 5.925 0.4040 0.5685 0.5785 34542TIP3 OH274524 5.889 0.071 8.979 0.1505 0.5235 -0.1830 34542TIP3 H174525 5.814 0.016 8.958 0.4522 0.6607 -1.6793 34542TIP3 H274526 5.955 0.048 8.914 1.2763 0.6866 0.8737 34543TIP3 OH274527 8.920 4.834 11.236 0.0639 -0.6675 -0.1789 34543TIP3 H174528 8.937 4.925 11.262 0.3187 0.1005 -2.7422 34543TIP3 H274529 9.007 4.796 11.222 0.0404 0.2295 -3.6615 34544TIP3 OH274530 5.255 2.849 1.896 -0.0675 -0.0276 -0.2422 34544TIP3 H174531 5.340 2.861 1.939 -0.8240 0.8301 1.0655 34544TIP3 H274532 5.197 2.912 1.938 -1.5108 -0.9849 -0.7096 34545TIP3 OH274533 3.442 9.028 10.846 -0.0889 -0.5936 -0.5413 34545TIP3 H174534 3.406 9.048 10.759 0.1955 0.4217 -0.4288 34545TIP3 H274535 3.484 8.943 10.835 -1.5143 -1.2789 -0.9703 34546TIP3 OH274536 7.877 1.384 3.569 -0.1560 -0.0388 -0.2992 34546TIP3 H174537 7.881 1.306 3.513 -1.9750 -0.1794 -0.2894 34546TIP3 H274538 7.924 1.359 3.649 -2.1602 -1.7913 0.4153 34547TIP3 OH274539 10.952 6.925 10.768 -0.3585 0.0112 -1.0808 34547TIP3 H174540 10.964 6.831 10.785 -1.2013 0.1542 0.4021 34547TIP3 H274541 10.928 6.929 10.675 -0.8197 -1.2918 -1.0421 34548TIP3 OH274542 6.386 3.136 11.864 -0.1070 0.2335 0.1692 34548TIP3 H174543 6.437 3.128 11.783 -0.6603 0.7934 -0.2367 34548TIP3 H274544 6.425 3.070 11.922 2.4631 1.9665 0.6099 34549TIP3 OH274545 0.986 6.565 2.856 -0.2040 -0.2905 0.3215 34549TIP3 H174546 0.912 6.573 2.796 0.6694 1.1954 -0.6218 34549TIP3 H274547 0.950 6.583 2.942 -0.6051 2.6804 -0.3685 34550TIP3 OH274548 9.795 4.278 10.811 -0.0767 0.0583 0.5984 34550TIP3 H174549 9.792 4.345 10.743 -2.0616 2.1764 2.5967 34550TIP3 H274550 9.881 4.288 10.851 0.2445 0.3177 -0.1426 34551TIP3 OH274551 9.261 4.138 14.699 0.0084 -0.3395 -0.3378 34551TIP3 H174552 9.335 4.088 14.733 -0.1166 -1.3702 -1.4897 34551TIP3 H274553 9.300 4.208 14.646 0.1706 0.1399 0.4066 34552TIP3 OH274554 8.865 10.962 13.078 0.3627 0.4078 -0.1708 34552TIP3 H174555 8.890 11.015 13.002 1.0693 -0.1973 -0.3595 34552TIP3 H274556 8.904 10.877 13.062 -0.3416 -0.0280 0.3888 34553TIP3 OH274557 5.157 7.272 12.123 -0.5935 0.1871 0.3981 34553TIP3 H174558 5.080 7.254 12.177 -0.0085 -1.5255 0.7225 34553TIP3 H274559 5.231 7.243 12.176 0.1053 -0.2621 -0.7878 34554TIP3 OH274560 4.440 10.340 14.216 0.1203 -0.0594 -0.3713 34554TIP3 H174561 4.432 10.264 14.274 -0.5112 -1.0947 -1.7612 34554TIP3 H274562 4.352 10.354 14.182 0.4745 0.5382 -1.0646 34555TIP3 OH274563 8.923 5.861 14.902 0.2086 -0.3390 -0.2447 34555TIP3 H174564 8.846 5.916 14.916 -0.4254 -0.9790 -1.1301 34555TIP3 H274565 8.938 5.820 14.987 1.6935 2.3957 0.9175 34556TIP3 OH274566 2.223 7.366 14.530 0.4436 0.1174 -0.3754 34556TIP3 H174567 2.190 7.397 14.614 -0.0397 -0.8085 -0.2085 34556TIP3 H274568 2.313 7.397 14.527 0.0231 1.4069 -0.1759 34557TIP3 OH274569 11.710 4.404 6.535 0.0507 -0.0982 0.6664 34557TIP3 H174570 11.636 4.346 6.514 1.8666 -2.4083 0.2832 34557TIP3 H274571 11.697 4.426 6.627 -2.0193 1.0266 0.1800 34558TIP3 OH274572 3.460 2.909 0.329 -0.4093 -0.3919 0.4823 34558TIP3 H174573 3.376 2.889 0.288 0.2539 -0.8459 -0.6962 34558TIP3 H274574 3.476 2.836 0.388 -1.2146 0.1028 1.3412 34559TIP3 OH274575 2.712 8.835 3.520 -0.6624 0.1008 -0.2862 34559TIP3 H174576 2.774 8.814 3.590 -3.3703 2.0337 3.0304 34559TIP3 H274577 2.692 8.750 3.480 0.2253 -1.3332 2.0460 34560TIP3 OH274578 6.783 10.898 11.582 0.0155 -0.1874 -0.5000 34560TIP3 H174579 6.842 10.950 11.528 0.5195 -0.1638 0.0676 34560TIP3 H274580 6.737 10.842 11.520 1.2028 -0.7755 -0.8694 34561TIP3 OH274581 5.932 10.502 2.996 0.0805 0.3744 0.1287 34561TIP3 H174582 5.900 10.541 2.914 -0.6652 -0.1125 0.1750 34561TIP3 H274583 5.882 10.420 3.005 0.7709 -0.0069 0.6334 34562TIP3 OH274584 4.184 9.034 11.991 0.1012 0.4447 -0.1450 34562TIP3 H174585 4.186 9.038 11.896 -0.8203 -0.7505 -0.2355 34562TIP3 H274586 4.092 9.016 12.012 0.7589 -2.2773 0.8008 34563TIP3 OH274587 1.834 9.971 4.737 0.4741 0.2380 0.2062 34563TIP3 H174588 1.854 10.060 4.710 0.4845 0.1365 -0.1267 34563TIP3 H274589 1.742 9.958 4.714 0.5398 0.0822 0.0212 34564TIP3 OH274590 7.155 1.201 1.443 -0.1267 0.4574 0.6851 34564TIP3 H174591 7.185 1.213 1.533 -0.2576 -0.3876 0.8486 34564TIP3 H274592 7.118 1.286 1.419 0.2401 0.7995 1.2978 34565TIP3 OH274593 1.260 6.802 13.364 -0.3537 -0.4528 -0.6752 34565TIP3 H174594 1.263 6.808 13.268 0.6709 -0.3716 -0.6535 34565TIP3 H274595 1.352 6.796 13.390 -0.6722 -2.8350 0.1682 34566TIP3 OH274596 4.687 0.775 14.056 -0.6759 -0.0386 0.0462 34566TIP3 H174597 4.775 0.771 14.020 -1.0426 -0.2378 -0.8560 34566TIP3 H274598 4.633 0.806 13.983 -1.3511 0.0845 0.5880 34567TIP3 OH274599 9.354 0.419 0.771 0.0138 0.8831 0.5689 34567TIP3 H174600 9.268 0.442 0.737 0.2619 -1.0095 -1.5902 34567TIP3 H274601 9.404 0.500 0.767 -0.2946 1.0241 -2.7672 34568TIP3 OH274602 8.031 10.382 4.148 -0.1247 -0.3803 0.1241 34568TIP3 H174603 7.984 10.426 4.077 0.1948 -1.8044 -1.0171 34568TIP3 H274604 8.059 10.454 4.205 -0.6087 0.7951 -1.0376 34569TIP3 OH274605 11.654 6.386 14.764 -0.1650 0.2071 -0.6473 34569TIP3 H174606 11.564 6.355 14.769 0.4132 -1.4726 0.8486 34569TIP3 H274607 11.666 6.438 14.844 0.0167 1.0244 -1.1878 34570TIP3 OH274608 11.538 4.127 0.109 0.1836 0.1667 0.5829 34570TIP3 H174609 11.551 4.177 0.189 -1.1212 0.4829 0.6305 34570TIP3 H274610 11.467 4.067 0.129 0.3931 -0.3214 -0.0882 34571TIP3 OH274611 4.783 1.507 4.383 -0.3366 -0.2456 -0.8937 34571TIP3 H174612 4.814 1.596 4.364 -0.6763 0.0574 -0.0723 34571TIP3 H274613 4.698 1.502 4.340 -0.3695 -0.1371 -0.8419 34572TIP3 OH274614 9.903 10.874 0.351 -0.3131 0.6020 0.4568 34572TIP3 H174615 9.815 10.911 0.340 -0.0576 0.9715 -0.3985 34572TIP3 H274616 9.951 10.941 0.398 -0.1492 0.9214 -0.1581 34573TIP3 OH274617 1.158 11.691 4.238 -0.6368 0.1064 0.2579 34573TIP3 H174618 1.212 11.749 4.293 -0.0684 1.2529 -1.4414 34573TIP3 H274619 1.085 11.745 4.209 -2.4194 -1.2327 1.9365 34574TIP3 OH274620 8.355 1.950 11.689 -0.2856 -0.5065 -0.2413 34574TIP3 H174621 8.446 1.921 11.701 0.1531 0.2654 -1.4747 34574TIP3 H274622 8.326 1.906 11.610 0.1787 1.7629 -1.7764 34575TIP3 OH274623 5.190 5.870 13.560 0.1336 0.2886 0.4957 34575TIP3 H174624 5.229 5.857 13.646 -1.5644 -2.9165 0.9193 34575TIP3 H274625 5.122 5.937 13.574 0.2353 0.1891 1.5180 34576TIP3 OH274626 7.067 10.637 13.840 -0.5701 0.0240 0.2834 34576TIP3 H174627 7.149 10.669 13.879 -0.9856 0.7041 0.6000 34576TIP3 H274628 7.090 10.620 13.748 -0.0389 0.0886 0.3981 34577TIP3 OH274629 9.094 0.488 2.222 0.2588 -0.2581 0.2925 34577TIP3 H174630 9.125 0.531 2.142 1.0708 1.0377 1.2636 34577TIP3 H274631 9.086 0.396 2.198 1.0489 0.0133 -1.1212 34578TIP3 OH274632 3.111 6.487 10.950 -0.2680 -0.6496 -0.3535 34578TIP3 H174633 3.161 6.457 10.874 2.2337 2.5259 -0.1947 34578TIP3 H274634 3.107 6.582 10.939 -3.5618 -0.4576 1.4116 34579TIP3 OH274635 5.071 9.945 11.383 0.4966 0.1190 0.3180 34579TIP3 H174636 4.979 9.969 11.372 0.3403 0.2353 1.6293 34579TIP3 H274637 5.078 9.921 11.476 1.1838 -2.5866 -0.3372 34580TIP3 OH274638 9.165 7.803 13.581 -0.3178 -0.5015 0.5605 34580TIP3 H174639 9.136 7.796 13.672 -1.1634 0.3740 0.3687 34580TIP3 H274640 9.085 7.799 13.529 0.0695 0.0290 -0.0940 34581TIP3 OH274641 0.662 6.257 11.720 -0.4719 0.1079 -0.2969 34581TIP3 H174642 0.574 6.276 11.754 -1.6725 -1.3490 -2.3464 34581TIP3 H274643 0.668 6.161 11.721 1.5452 0.2075 0.7743 34582TIP3 OH274644 8.688 0.917 10.820 -0.0113 -0.6089 0.0542 34582TIP3 H174645 8.687 1.008 10.848 0.6008 -0.5390 -0.1431 34582TIP3 H274646 8.603 0.905 10.777 -1.0217 -0.7616 2.0156 34583TIP3 OH274647 0.139 9.100 15.417 -0.4457 0.2855 0.3478 34583TIP3 H174648 0.168 9.148 0.034 1.2215 0.2453 -0.2039 34583TIP3 H274649 0.099 9.167 15.361 -3.0498 0.0797 1.7977 34584TIP3 OH274650 11.276 1.832 3.754 0.4045 -0.9678 0.2505 34584TIP3 H174651 11.370 1.826 3.769 0.3046 -2.2944 0.4326 34584TIP3 H274652 11.261 1.924 3.734 1.3508 -0.1933 2.8211 34585TIP3 OH274653 7.129 8.603 13.170 -0.3570 -0.1241 0.0016 34585TIP3 H174654 7.055 8.547 13.146 -1.5086 1.6770 -0.9253 34585TIP3 H274655 7.099 8.649 13.248 -0.7187 1.4051 -0.9876 34586TIP3 OH274656 11.407 1.449 5.459 0.0655 0.0942 0.2561 34586TIP3 H174657 11.383 1.464 5.368 1.0759 -4.8447 -1.1145 34586TIP3 H274658 11.332 1.404 5.497 0.5958 -0.0869 1.1216 34587TIP3 OH274659 4.212 1.585 9.689 0.1996 -0.3548 0.5112 34587TIP3 H174660 4.268 1.513 9.718 1.3532 0.1122 -0.4554 34587TIP3 H274661 4.215 1.581 9.594 -0.2285 0.5920 0.4450 34588TIP3 OH274662 8.145 3.122 3.371 0.4645 0.0228 0.2134 34588TIP3 H174663 8.097 3.088 3.447 -0.2297 -1.5134 -0.8509 34588TIP3 H274664 8.078 3.131 3.303 1.4173 -0.8513 -0.8935 34589TIP3 OH274665 9.230 4.583 13.698 0.6914 0.2971 0.3162 34589TIP3 H174666 9.259 4.511 13.753 0.4574 0.0795 0.1570 34589TIP3 H274667 9.137 4.566 13.683 0.7482 0.3608 -0.1359 34590TIP3 OH274668 8.959 3.512 3.212 -0.1117 0.3369 0.2710 34590TIP3 H174669 8.900 3.488 3.284 -2.6982 0.3926 -1.7118 34590TIP3 H274670 8.902 3.541 3.142 2.3486 1.0062 -1.6164 34591TIP3 OH274671 11.072 3.227 3.587 -0.2375 0.3424 0.2472 34591TIP3 H174672 11.075 3.163 3.515 0.1173 -0.3747 0.8756 34591TIP3 H274673 11.101 3.309 3.547 1.5965 -0.4149 -0.0764 34592TIP3 OH274674 10.416 11.968 12.316 -0.4386 0.6556 0.3241 34592TIP3 H174675 10.452 11.999 12.233 -0.9028 1.0382 0.2622 34592TIP3 H274676 10.436 11.874 12.317 2.0700 1.1409 1.0703 34593TIP3 OH274677 11.579 4.212 14.401 -0.3263 -0.5436 0.0741 34593TIP3 H174678 11.627 4.153 14.459 -0.6137 0.8926 1.8662 34593TIP3 H274679 11.492 4.171 14.393 -0.9308 0.1462 2.3016 34594TIP3 OH274680 11.944 0.296 12.712 0.0250 0.2021 -0.1198 34594TIP3 H174681 11.953 0.383 12.749 -0.8993 1.0602 -1.7845 34594TIP3 H274682 12.029 0.254 12.728 1.2779 2.1702 -1.1286 34595TIP3 OH274683 5.682 3.200 12.550 -0.2005 0.3072 0.3243 34595TIP3 H174684 5.625 3.139 12.505 0.3694 0.8517 -1.1830 34595TIP3 H274685 5.628 3.277 12.566 0.1269 0.8730 -1.2155 34596TIP3 OH274686 8.185 5.799 14.724 -0.2762 -0.0460 0.4217 34596TIP3 H174687 8.192 5.755 14.809 1.0837 0.4826 0.6208 34596TIP3 H274688 8.261 5.857 14.722 -0.5417 0.2742 -0.9776 34597TIP3 OH274689 1.310 6.802 5.755 -0.0457 0.0442 0.5200 34597TIP3 H174690 1.263 6.865 5.809 1.0748 1.2394 0.1677 34597TIP3 H274691 1.402 6.831 5.759 0.1672 -0.1939 -1.4987 34598TIP3 OH274692 10.080 0.077 13.431 0.5863 0.6494 0.3169 34598TIP3 H174693 10.132 0.153 13.407 1.2964 1.1383 3.0548 34598TIP3 H274694 10.145 0.006 13.440 0.5797 0.8045 1.8850 34599TIP3 OH274695 5.985 0.917 4.917 0.3316 -0.4626 -0.4867 34599TIP3 H174696 5.929 0.847 4.951 -1.3304 0.1661 -1.8266 34599TIP3 H274697 6.061 0.917 4.976 -0.6530 -1.9099 0.8645 34600TIP3 OH274698 9.402 5.461 15.439 -0.0088 0.1670 0.3788 34600TIP3 H174699 9.400 5.452 0.073 2.3950 -0.0407 0.4736 34600TIP3 H274700 9.398 5.556 15.424 1.4021 0.3242 0.8222 34601TIP3 OH274701 5.826 6.217 12.105 0.2777 1.0754 0.2771 34601TIP3 H174702 5.831 6.231 12.200 3.3372 0.0610 0.3923 34601TIP3 H274703 5.876 6.290 12.067 0.4702 0.6054 -0.3995 34602TIP3 OH274704 9.500 2.582 0.706 -0.3422 -0.8691 -0.0943 34602TIP3 H174705 9.591 2.589 0.735 -0.3549 0.2562 -0.2881 34602TIP3 H274706 9.499 2.505 0.650 0.7013 -0.3851 -0.8186 34603TIP3 OH274707 7.366 1.429 13.458 0.4238 -0.0117 -0.1533 34603TIP3 H174708 7.410 1.352 13.423 0.3503 -0.5364 0.8676 34603TIP3 H274709 7.278 1.426 13.420 0.1048 -0.9777 0.6187 34604TIP3 OH274710 11.850 11.262 12.244 -0.0491 -0.3776 -0.1873 34604TIP3 H174711 11.787 11.303 12.304 0.4811 -0.7797 0.6580 34604TIP3 H274712 11.867 11.176 12.282 3.9293 1.0684 1.8313 34605TIP3 OH274713 11.849 0.697 12.290 0.6012 0.2155 0.2129 34605TIP3 H174714 11.899 0.777 12.276 1.0137 -0.4420 -2.4473 34605TIP3 H274715 11.766 0.712 12.245 0.6339 -0.7956 -0.2105 34606TIP3 OH274716 1.820 8.455 2.906 -0.2232 0.2276 0.3502 34606TIP3 H174717 1.902 8.439 2.860 0.5143 -0.3317 1.8010 34606TIP3 H274718 1.819 8.390 2.977 -2.1881 -0.1537 0.0329 34607TIP3 OH274719 3.655 5.308 12.166 0.8763 -0.3154 -0.3819 34607TIP3 H174720 3.619 5.395 12.146 0.5153 0.3122 2.5690 34607TIP3 H274721 3.745 5.312 12.134 0.0574 0.0436 -2.9024 34608TIP3 OH274722 4.313 1.444 14.151 -0.0358 -0.1969 -0.0465 34608TIP3 H174723 4.283 1.423 14.239 -1.4384 1.0651 -0.1708 34608TIP3 H274724 4.326 1.539 14.152 -1.7146 0.1149 -1.6064 34609TIP3 OH274725 1.854 6.316 4.765 -0.1920 -0.5859 0.5650 34609TIP3 H174726 1.918 6.351 4.704 -2.4354 1.9541 -0.5221 34609TIP3 H274727 1.775 6.302 4.712 -0.8022 -3.1330 1.9374 34610TIP3 OH274728 4.620 1.388 0.259 -0.4023 -0.1254 -0.2821 34610TIP3 H174729 4.645 1.468 0.213 -0.7280 0.3614 0.3637 34610TIP3 H274730 4.636 1.408 0.351 -0.0000 -0.9924 -0.1577 34611TIP3 OH274731 11.368 7.676 2.615 0.0873 0.3149 0.3789 34611TIP3 H174732 11.434 7.740 2.639 0.6047 -0.2571 0.4994 34611TIP3 H274733 11.360 7.683 2.520 1.5141 -0.7394 0.1525 34612TIP3 OH274734 11.644 0.498 4.161 -0.0943 -0.3166 -0.1729 34612TIP3 H174735 11.708 0.516 4.230 -0.7646 1.4484 0.0589 34612TIP3 H274736 11.567 0.549 4.187 -1.2462 -1.5862 -0.9654 34613TIP3 OH274737 10.170 2.417 2.368 -0.2126 -0.6293 0.0281 34613TIP3 H174738 10.264 2.419 2.384 0.0425 1.4300 -1.3556 34613TIP3 H274739 10.158 2.350 2.301 -0.1729 -2.9326 2.1824 34614TIP3 OH274740 8.862 0.044 4.392 -0.1401 -0.3909 0.2284 34614TIP3 H174741 8.900 0.078 4.311 1.5871 1.6203 1.7718 34614TIP3 H274742 8.920 12.095 4.417 0.3968 0.1438 0.5594 34615TIP3 OH274743 10.532 11.490 10.817 -0.1960 0.1168 -0.2097 34615TIP3 H174744 10.477 11.504 10.741 0.8065 1.4559 -0.7398 34615TIP3 H274745 10.538 11.577 10.858 -2.4396 -0.9243 2.6727 34616TIP3 OH274746 1.305 5.163 11.403 -0.0458 -0.4311 -0.1025 34616TIP3 H174747 1.261 5.092 11.356 -1.4165 -0.3840 1.0425 34616TIP3 H274748 1.348 5.214 11.334 0.3934 -1.9584 -1.0046 34617TIP3 OH274749 1.592 9.286 9.373 -0.1118 -0.2902 -0.0260 34617TIP3 H174750 1.682 9.255 9.377 -0.0266 -0.2440 -1.4085 34617TIP3 H274751 1.589 9.345 9.298 -1.7028 -1.6476 -1.1020 34618TIP3 OH274752 5.692 8.511 12.730 0.1721 0.5551 -0.2036 34618TIP3 H174753 5.704 8.579 12.795 3.1885 -0.4345 0.4428 34618TIP3 H274754 5.616 8.462 12.760 0.1810 1.4288 1.3545 34619TIP3 OH274755 9.739 9.460 9.665 -0.0477 -0.4903 0.4244 34619TIP3 H174756 9.678 9.400 9.622 0.1751 -0.2348 -0.2629 34619TIP3 H274757 9.823 9.415 9.663 -0.0377 -0.4795 0.6014 34620TIP3 OH274758 5.241 2.030 12.818 -0.4414 -0.4644 -0.2277 34620TIP3 H174759 5.241 1.947 12.866 -1.2154 -1.5679 -2.0611 34620TIP3 H274760 5.299 2.086 12.870 -1.7379 -1.3311 2.3725 34621TIP3 OH274761 9.216 5.127 10.578 0.5799 -0.1738 0.5238 34621TIP3 H174762 9.239 5.195 10.642 -0.1839 -1.5105 2.3268 34621TIP3 H274763 9.225 5.169 10.493 -0.2482 2.3009 1.5742 34622TIP3 OH274764 1.632 3.560 1.615 0.4621 0.6231 -0.4304 34622TIP3 H174765 1.691 3.634 1.600 -0.2243 1.2356 -0.2090 34622TIP3 H274766 1.544 3.597 1.601 -0.0202 0.3508 1.5107 34623TIP3 OH274767 12.012 1.703 14.679 0.6276 0.4695 0.3991 34623TIP3 H174768 12.040 1.792 14.656 1.0586 0.5041 1.0160 34623TIP3 H274769 12.016 1.654 14.597 0.1339 1.0796 0.0035 34624TIP3 OH274770 10.474 1.973 3.045 0.7093 0.2037 -0.0966 34624TIP3 H174771 10.550 2.027 3.025 1.5137 -0.9553 -0.2500 34624TIP3 H274772 10.431 1.958 2.961 1.7875 -1.2667 -0.4262 34625TIP3 OH274773 5.688 4.923 14.009 -0.3644 0.2711 -0.0525 34625TIP3 H174774 5.647 4.982 14.072 -1.8131 0.2936 -0.9557 34625TIP3 H274775 5.670 4.964 13.924 -1.0311 -1.2485 -0.6716 34626TIP3 OH274776 10.309 1.480 4.627 0.5889 0.6034 0.0725 34626TIP3 H174777 10.365 1.500 4.702 -1.0032 -0.2329 1.5324 34626TIP3 H274778 10.242 1.421 4.661 0.1339 -0.2632 -2.1507 34627TIP3 OH274779 7.738 9.563 13.420 0.3007 0.4423 0.5426 34627TIP3 H174780 7.697 9.554 13.506 -1.0628 -0.6059 -0.1669 34627TIP3 H274781 7.828 9.536 13.433 -0.1631 -0.7691 1.4402 34628TIP3 OH274782 4.137 0.653 4.691 -0.1933 -0.1652 -0.5213 34628TIP3 H174783 4.119 0.612 4.775 -0.7375 -0.3380 -0.7165 34628TIP3 H274784 4.102 0.592 4.626 -3.0320 1.5413 -0.7562 34629TIP3 OH274785 5.543 2.973 12.519 -0.3503 0.4291 -0.0445 34629TIP3 H174786 5.531 2.910 12.590 -0.3889 0.7928 0.2717 34629TIP3 H274787 5.461 3.021 12.514 0.4492 2.0141 1.2442 34630TIP3 OH274788 1.214 9.523 13.422 0.1818 -0.1234 0.3920 34630TIP3 H174789 1.206 9.542 13.329 -0.6144 1.0591 0.6861 34630TIP3 H274790 1.196 9.429 13.429 -2.9943 0.3197 -0.3123 34631TIP3 OH274791 8.883 6.879 14.781 -0.2243 -0.5621 0.2457 34631TIP3 H174792 8.903 6.936 14.855 1.1071 -1.4559 0.6215 34631TIP3 H274793 8.838 6.936 14.719 -2.2240 -0.0012 2.0821 34632TIP3 OH274794 3.804 11.430 15.212 -0.2761 -0.3785 -0.4037 34632TIP3 H174795 3.892 11.437 15.175 -0.7091 1.1721 -1.2156 34632TIP3 H274796 3.817 11.392 15.299 1.0363 -1.4918 -1.0615 34633TIP3 OH274797 2.359 9.088 9.456 -0.1366 0.3180 0.6002 34633TIP3 H174798 2.347 9.051 9.369 2.1560 -0.2246 0.4377 34633TIP3 H274799 2.384 9.179 9.440 0.8067 0.0803 0.6139 34634TIP3 OH274800 4.373 0.058 14.874 -0.2415 -0.0871 0.7340 34634TIP3 H174801 4.381 0.084 14.783 0.2238 -0.3762 0.6858 34634TIP3 H274802 4.290 0.012 14.880 -1.5868 2.2279 1.0325 34635TIP3 OH274803 7.023 3.732 14.983 -0.9623 -0.3956 0.2946 34635TIP3 H174804 6.995 3.776 14.903 -1.3122 0.0837 0.6784 34635TIP3 H274805 6.942 3.722 15.034 -0.5434 0.4404 1.1395 34636TIP3 OH274806 5.589 11.872 11.710 0.2743 0.0719 0.5014 34636TIP3 H174807 5.619 11.788 11.746 -1.0017 -0.3449 0.6680 34636TIP3 H274808 5.540 11.912 11.781 0.2109 0.6011 0.1643 34637TIP3 OH274809 7.896 2.110 3.603 -0.5628 0.4812 0.5689 34637TIP3 H174810 7.955 2.037 3.620 0.4947 0.5085 -2.3997 34637TIP3 H274811 7.941 2.186 3.639 2.3973 0.8135 -3.1161 34638TIP3 OH274812 11.236 4.103 11.660 0.3536 -0.0061 0.3135 34638TIP3 H174813 11.239 4.073 11.751 0.9227 1.0974 0.6742 34638TIP3 H274814 11.277 4.032 11.610 -1.5459 -1.4296 0.6582 34639TIP3 OH274815 2.274 0.564 14.944 0.9179 0.0656 -0.0727 34639TIP3 H174816 2.359 0.583 14.983 1.0635 -2.0299 0.7265 34639TIP3 H274817 2.288 0.574 14.850 1.0550 3.3082 0.1820 34640TIP3 OH274818 1.313 10.035 4.164 0.0045 -0.1527 -0.1951 34640TIP3 H174819 1.224 10.067 4.150 0.6102 1.1307 -1.3836 34640TIP3 H274820 1.315 9.949 4.122 -0.1774 0.6288 -1.8626 34641TIP3 OH274821 4.274 4.246 2.183 0.0593 -0.2023 -0.2943 34641TIP3 H174822 4.324 4.257 2.102 2.2078 0.9546 1.1124 34641TIP3 H274823 4.326 4.186 2.236 -0.0068 1.0021 1.2123 34642TIP3 OH274824 11.883 3.731 5.104 -0.0114 -0.5022 -0.1748 34642TIP3 H174825 11.899 3.808 5.051 2.6883 -0.8073 0.0795 34642TIP3 H274826 11.790 3.712 5.091 -1.0288 3.2564 0.4622 34643TIP3 OH274827 5.917 2.931 8.835 -0.7106 -0.0635 0.2964 34643TIP3 H174828 5.925 2.837 8.819 -0.2178 -0.2466 1.4569 34643TIP3 H274829 5.929 2.971 8.750 -0.2901 -1.0299 -0.1191 34644TIP3 OH274830 2.222 7.431 5.942 -0.4411 1.2903 -0.0822 34644TIP3 H174831 2.186 7.393 6.022 0.7513 2.2831 0.9787 34644TIP3 H274832 2.263 7.512 5.971 1.9676 0.6081 -1.2873 34645TIP3 OH274833 8.762 4.969 15.003 -0.2184 -0.2416 0.3184 34645TIP3 H174834 8.764 5.049 15.054 -0.1769 -1.0904 1.7100 34645TIP3 H274835 8.846 4.927 15.020 0.6373 0.3368 -2.0104 34646TIP3 OH274836 8.567 3.674 11.647 0.2166 -0.0118 0.1288 34646TIP3 H174837 8.544 3.586 11.617 -2.0060 0.7890 -0.7409 34646TIP3 H274838 8.512 3.687 11.725 -2.3828 1.8532 -1.8247 34647TIP3 OH274839 6.052 9.683 14.482 -0.1067 -0.1594 0.2739 34647TIP3 H174840 5.972 9.636 14.458 -0.0223 -0.2253 0.1205 34647TIP3 H274841 6.096 9.700 14.399 -0.2958 0.4818 0.2969 34648TIP3 OH274842 1.231 5.206 13.686 -0.1552 0.2301 0.1496 34648TIP3 H174843 1.152 5.255 13.664 -1.4987 -1.0677 1.7816 34648TIP3 H274844 1.232 5.205 13.782 0.7816 -1.3833 0.1555 34649TIP3 OH274845 4.977 0.682 5.298 -0.0478 -0.3627 0.1370 34649TIP3 H174846 5.067 0.709 5.317 0.8387 -0.5311 -3.2016 34649TIP3 H274847 4.986 0.594 5.260 -1.6313 -0.4099 -0.1989 34650TIP3 OH274848 2.141 0.555 13.154 0.6309 -0.5076 -0.2691 34650TIP3 H174849 2.114 0.555 13.246 -0.1313 0.5307 -0.4719 34650TIP3 H274850 2.127 0.465 13.125 -1.5519 -0.3147 -0.0258 34651TIP3 OH274851 11.331 5.896 10.951 0.2475 -0.0829 -0.1952 34651TIP3 H174852 11.333 5.849 11.035 -1.0091 -0.9170 -0.6055 34651TIP3 H274853 11.245 5.938 10.950 -0.2576 -1.0960 -1.5878 34652TIP3 OH274854 1.821 10.737 4.161 -0.0453 0.0259 -0.9861 34652TIP3 H174855 1.746 10.792 4.183 0.6974 0.7946 -0.3454 34652TIP3 H274856 1.782 10.653 4.137 -1.1306 0.5191 -1.0114 34653TIP3 OH274857 2.262 4.355 0.483 0.4245 -0.0872 0.4928 34653TIP3 H174858 2.255 4.423 0.549 0.9187 -0.7480 1.2415 34653TIP3 H274859 2.171 4.333 0.460 0.2609 1.0969 -0.0696 34654TIP3 OH274860 9.645 7.745 4.165 0.4966 -0.0542 0.2778 34654TIP3 H174861 9.721 7.696 4.134 0.2096 -0.1082 -0.3612 34654TIP3 H274862 9.604 7.779 4.085 -1.3721 -1.8386 0.3854 34655TIP3 OH274863 8.756 5.056 13.723 -0.1466 0.3005 0.3865 34655TIP3 H174864 8.706 5.129 13.687 -0.4406 -0.5491 -0.9965 34655TIP3 H274865 8.690 4.988 13.741 0.2782 -0.1298 0.3373 34656TIP3 OH274866 2.641 9.272 11.288 0.1361 -0.1738 -0.5700 34656TIP3 H174867 2.697 9.196 11.273 0.6394 -0.0208 0.4080 34656TIP3 H274868 2.666 9.335 11.221 1.0444 -0.1676 -0.2370 34657TIP3 OH274869 11.380 2.042 2.982 0.2670 -0.2450 0.7753 34657TIP3 H174870 11.470 2.011 2.987 -0.2658 -1.9165 0.3890 34657TIP3 H274871 11.328 1.964 2.966 -1.2808 0.6742 1.1236 34658TIP3 OH274872 9.337 7.885 1.128 0.1923 -0.5225 -0.0892 34658TIP3 H174873 9.392 7.917 1.057 0.4619 1.0004 0.7733 34658TIP3 H274874 9.367 7.932 1.206 -0.1174 -2.1230 1.0495 34659TIP3 OH274875 8.789 4.611 12.515 -0.1070 -0.0644 -0.1384 34659TIP3 H174876 8.731 4.537 12.496 -0.5870 0.4388 -0.6687 34659TIP3 H274877 8.872 4.588 12.473 -0.3619 -0.1515 -0.6026 34660TIP3 OH274878 0.139 8.424 3.358 -0.9819 0.5229 0.4169 34660TIP3 H174879 0.222 8.472 3.352 -1.2559 0.9741 0.1196 34660TIP3 H274880 0.158 8.337 3.326 -0.5116 0.4852 0.7952 34661TIP3 OH274881 9.250 11.351 1.392 -0.4187 0.2915 0.1563 34661TIP3 H174882 9.195 11.366 1.470 1.2612 -1.8258 1.8819 34661TIP3 H274883 9.313 11.423 1.393 0.0671 -0.1322 1.2356 34662TIP3 OH274884 9.099 11.851 11.714 -0.3090 -0.2059 -0.2920 34662TIP3 H174885 9.052 11.772 11.740 0.6235 -0.5492 0.3998 34662TIP3 H274886 9.064 11.919 11.772 1.2862 -0.8328 1.5313 34663TIP3 OH274887 9.425 9.476 5.789 -0.6067 -0.1874 -0.1710 34663TIP3 H174888 9.396 9.432 5.709 0.1670 -2.1983 0.6029 34663TIP3 H274889 9.520 9.465 5.789 -0.4116 1.2832 0.2109 34664TIP3 OH274890 3.727 3.390 2.812 0.3308 0.1471 -0.5326 34664TIP3 H174891 3.740 3.350 2.897 -1.3004 -0.5593 -0.5916 34664TIP3 H274892 3.770 3.476 2.819 -0.1954 0.2943 1.1412 34665TIP3 OH274893 11.067 10.623 5.109 0.7610 0.3458 -0.1294 34665TIP3 H174894 11.021 10.621 5.025 -1.8649 1.3596 1.1604 34665TIP3 H274895 11.118 10.542 5.110 2.1926 1.0387 -3.3143 34666TIP3 OH274896 11.563 10.144 3.278 0.1340 0.0295 0.3131 34666TIP3 H174897 11.482 10.166 3.324 0.7139 0.0112 1.3618 34666TIP3 H274898 11.617 10.223 3.284 -0.0270 0.2616 -0.9304 34667TIP3 OH274899 4.166 7.699 10.451 0.3317 0.2092 0.0520 34667TIP3 H174900 4.163 7.613 10.410 -0.5512 0.1293 0.2705 34667TIP3 H274901 4.226 7.689 10.525 0.3266 -0.1860 0.0023 34668TIP3 OH274902 0.138 1.770 15.134 -0.5721 0.1874 0.9564 34668TIP3 H174903 0.092 1.688 15.150 -0.5206 -0.3606 -1.3522 34668TIP3 H274904 0.229 1.752 15.157 -0.5390 -0.4609 0.3500 34669TIP3 OH274905 9.683 10.593 1.384 -0.5829 0.1596 -0.2214 34669TIP3 H174906 9.664 10.586 1.477 -1.3920 0.1655 -0.3714 34669TIP3 H274907 9.751 10.528 1.368 -0.8666 -0.2704 0.2660 34670TIP3 OH274908 2.815 11.773 12.549 0.1902 0.1928 0.1287 34670TIP3 H174909 2.818 11.807 12.638 2.7058 0.3023 0.0919 34670TIP3 H274910 2.907 11.771 12.522 -0.4151 -0.9380 -2.0512 34671TIP3 OH274911 11.226 4.839 13.722 -0.0616 -0.1936 -0.4290 34671TIP3 H174912 11.222 4.747 13.750 -0.0547 0.0631 0.4506 34671TIP3 H274913 11.271 4.884 13.794 -1.2704 0.7337 -0.2166 34672TIP3 OH274914 10.891 9.015 1.214 0.2775 0.1828 0.4279 34672TIP3 H174915 10.919 9.097 1.174 -1.6090 -0.2664 -2.0400 34672TIP3 H274916 10.972 8.965 1.225 1.0429 0.7594 -1.9881 34673TIP3 OH274917 11.539 10.427 0.339 -0.1427 -0.1029 0.3385 34673TIP3 H174918 11.495 10.453 0.259 0.3990 -1.4931 -0.4427 34673TIP3 H274919 11.483 10.360 0.377 0.4795 -0.7290 0.1760 34674TIP3 OH274920 5.956 3.246 12.610 -0.1817 0.3686 0.3825 34674TIP3 H174921 5.992 3.186 12.546 -1.6298 -0.1724 0.0227 34674TIP3 H274922 5.861 3.230 12.607 -0.4861 1.8598 1.1046 34675TIP3 OH274923 8.285 3.196 0.971 0.1910 0.2111 -0.1406 34675TIP3 H174924 8.236 3.244 1.038 0.1126 1.0244 -0.7798 34675TIP3 H274925 8.309 3.261 0.906 1.3626 -0.3424 -0.2928 34676TIP3 OH274926 10.178 3.501 9.819 -0.7437 -0.3257 -0.2806 34676TIP3 H174927 10.129 3.582 9.833 0.9374 1.0733 -1.8092 34676TIP3 H274928 10.131 3.456 9.749 -1.2061 -0.2341 -0.0307 34677TIP3 OH274929 6.687 1.236 13.383 -0.5900 -0.1816 -0.3162 34677TIP3 H174930 6.705 1.223 13.290 -2.5412 -1.7099 -0.5408 34677TIP3 H274931 6.618 1.173 13.404 0.9844 -1.1610 2.5905 34678TIP3 OH274932 5.666 0.193 1.001 0.7475 -0.0607 -0.4417 34678TIP3 H174933 5.587 0.234 0.965 0.6736 0.8026 0.6536 34678TIP3 H274934 5.635 0.148 1.080 1.1304 -0.8527 -0.7320 34679TIP3 OH274935 9.378 11.070 11.805 0.8072 -0.0045 0.0890 34679TIP3 H174936 9.419 11.028 11.880 -0.4307 -3.0048 -0.7688 34679TIP3 H274937 9.285 11.047 11.812 0.5846 0.0417 -2.0620 34680TIP3 OH274938 9.219 8.664 0.406 0.3211 0.3600 -0.6686 34680TIP3 H174939 9.184 8.687 0.320 1.6952 0.9068 -1.1205 34680TIP3 H274940 9.251 8.574 0.395 -0.3363 0.0950 -0.4479 34681TIP3 OH274941 5.225 2.513 2.936 0.9923 -0.0605 -0.5337 34681TIP3 H174942 5.174 2.445 2.979 0.0798 0.2883 -1.0493 34681TIP3 H274943 5.253 2.572 3.007 -0.4028 0.4508 -0.3884 34682TIP3 OH274944 9.846 6.680 13.064 -0.2345 -0.1459 0.5558 34682TIP3 H174945 9.791 6.755 13.089 -3.0253 -2.8668 3.6361 34682TIP3 H274946 9.931 6.699 13.102 -0.0906 2.4406 -0.8469 34683TIP3 OH274947 7.756 5.965 13.628 -0.3725 -0.1169 -0.3179 34683TIP3 H174948 7.773 5.872 13.646 1.2489 0.1940 -0.0905 34683TIP3 H274949 7.737 6.002 13.714 0.3014 0.0057 -0.2173 34684TIP3 OH274950 5.778 11.532 5.019 -0.0554 -0.1378 -0.1664 34684TIP3 H174951 5.733 11.591 5.078 -1.0566 0.5352 -1.5546 34684TIP3 H274952 5.708 11.485 4.973 0.6815 -0.5830 -0.8649 34685TIP3 OH274953 4.638 1.453 12.307 0.1111 -0.1916 0.0299 34685TIP3 H174954 4.642 1.534 12.256 -1.9150 0.5559 0.9387 34685TIP3 H274955 4.701 1.465 12.377 1.5447 -0.4420 -1.1594 34686TIP3 OH274956 0.568 9.903 2.911 -0.2650 -0.3127 0.1753 34686TIP3 H174957 0.529 9.948 2.836 -0.8382 0.5538 0.9604 34686TIP3 H274958 0.658 9.885 2.885 -0.8783 -1.4240 -1.2848 34687TIP3 OH274959 9.944 11.413 0.937 0.1617 0.2440 0.0875 34687TIP3 H174960 9.997 11.396 1.015 0.3337 1.9559 0.3892 34687TIP3 H274961 9.877 11.474 0.968 -1.4521 -1.1509 -0.5065 34688TIP3 OH274962 6.136 5.449 0.116 0.3311 -0.4783 0.0717 34688TIP3 H174963 6.229 5.428 0.109 0.9202 1.9845 -0.5012 34688TIP3 H274964 6.092 5.378 0.069 1.9362 -1.5391 0.1037 34689TIP3 OH274965 10.302 3.142 12.680 0.3682 -0.2946 -0.1408 34689TIP3 H174966 10.228 3.086 12.658 -1.4082 0.8844 2.3987 34689TIP3 H274967 10.361 3.085 12.729 -0.7326 -0.3707 1.1591 34690TIP3 OH274968 3.154 5.063 0.668 0.6630 -0.3980 0.1136 34690TIP3 H174969 3.128 4.972 0.657 -1.7550 0.2137 0.2169 34690TIP3 H274970 3.199 5.085 0.587 -1.2020 -0.9467 -1.1364 34691TIP3 OH274971 6.538 0.374 11.073 -0.4419 0.1626 0.3642 34691TIP3 H174972 6.625 0.336 11.086 -1.1655 -1.1197 1.8028 34691TIP3 H274973 6.481 0.298 11.057 -1.5927 0.8021 1.2867 34692TIP3 OH274974 9.915 6.035 12.661 -0.0253 0.6293 -0.0542 34692TIP3 H174975 9.978 5.987 12.608 -0.5200 0.3498 -0.3940 34692TIP3 H274976 9.865 5.967 12.707 -1.4585 0.7530 -1.3698 34693TIP3 OH274977 6.080 9.774 12.645 -0.2712 0.1191 0.9627 34693TIP3 H174978 6.114 9.828 12.573 1.9759 -0.3018 1.6453 34693TIP3 H274979 6.007 9.825 12.681 -1.2378 0.4965 -1.3383 34694TIP3 OH274980 1.292 3.356 2.459 0.3274 1.1153 0.3406 34694TIP3 H174981 1.388 3.357 2.457 0.4189 1.1192 2.4009 34694TIP3 H274982 1.268 3.267 2.434 0.9394 0.7547 1.0127 34695TIP3 OH274983 2.935 4.689 14.415 -0.1973 -0.6675 -0.5696 34695TIP3 H174984 2.931 4.719 14.506 -0.3080 -0.6851 -0.5674 34695TIP3 H274985 2.851 4.717 14.378 0.0626 -0.1973 -0.8104 34696TIP3 OH274986 5.238 6.157 11.820 -0.1516 -0.3689 -0.5489 34696TIP3 H174987 5.147 6.145 11.848 0.3260 -0.8879 0.8433 34696TIP3 H274988 5.288 6.166 11.902 1.0822 -0.2635 -1.2865 34697TIP3 OH274989 6.595 0.291 2.845 0.5450 -0.1991 0.1584 34697TIP3 H174990 6.500 0.301 2.847 0.4091 -1.1332 3.3017 34697TIP3 H274991 6.609 0.201 2.817 0.4972 -0.0810 -0.2445 34698TIP3 OH274992 3.384 6.800 11.076 0.5491 -0.4546 0.1386 34698TIP3 H174993 3.315 6.812 11.011 0.5221 1.6231 0.4946 34698TIP3 H274994 3.431 6.722 11.047 0.2050 0.1101 -2.0676 34699TIP3 OH274995 4.778 4.057 1.082 0.4660 -0.2926 -0.1705 34699TIP3 H174996 4.716 4.112 1.033 0.0212 -1.1234 -0.5499 34699TIP3 H274997 4.847 4.037 1.019 1.5383 1.2429 0.4572 34700TIP3 OH274998 6.275 5.574 10.309 0.5341 -0.1225 -0.1446 34700TIP3 H174999 6.180 5.583 10.299 0.6976 3.2237 0.0766 34700TIP3 H275000 6.288 5.563 10.403 0.3618 -2.8476 -0.3540 34701TIP3 OH275001 4.276 2.931 5.641 0.5706 0.3341 -0.4052 34701TIP3 H175002 4.220 2.967 5.573 0.8954 -0.5707 -1.1824 34701TIP3 H275003 4.336 3.003 5.664 -2.0597 1.9905 1.8702 34702TIP3 OH275004 4.410 3.406 4.802 0.3520 0.4146 0.4689 34702TIP3 H175005 4.405 3.354 4.722 3.2730 -0.5658 0.7860 34702TIP3 H275006 4.464 3.482 4.778 0.8290 0.3721 1.3394 34703TIP3 OH275007 4.665 8.199 5.804 -0.3785 -0.7938 0.4729 34703TIP3 H175008 4.697 8.111 5.824 0.1894 -0.6256 0.3096 34703TIP3 H275009 4.713 8.257 5.863 0.0170 -0.4846 -0.1413 34704TIP3 OH275010 3.341 11.117 2.266 0.1538 -0.2975 -0.0393 34704TIP3 H175011 3.359 11.032 2.227 -1.1064 -0.0834 -1.1484 34704TIP3 H275012 3.247 11.118 2.280 0.4585 -0.0337 2.3083 34705TIP3 OH275013 10.047 3.809 1.711 -0.3443 0.0410 0.2477 34705TIP3 H175014 9.969 3.755 1.720 1.0656 -1.9390 1.4066 34705TIP3 H275015 10.018 3.898 1.733 -2.1927 -0.6783 0.9002 34706TIP3 OH275016 9.272 5.806 14.776 -0.3961 0.4369 0.4403 34706TIP3 H175017 9.231 5.754 14.845 -2.5545 1.7145 0.2047 34706TIP3 H275018 9.204 5.869 14.750 1.6702 2.5427 -0.1556 34707TIP3 OH275019 9.716 5.655 14.857 0.5245 -0.3036 -0.9189 34707TIP3 H175020 9.770 5.576 14.864 0.0695 -0.5372 0.1421 34707TIP3 H275021 9.741 5.708 14.932 0.3136 0.2509 -1.2332 34708TIP3 OH275022 4.019 11.375 0.838 0.0945 -0.0416 0.5856 34708TIP3 H175023 4.038 11.361 0.931 0.9896 -0.4488 0.3469 34708TIP3 H275024 4.092 11.427 0.805 0.5320 -1.1165 -0.2074 34709TIP3 OH275025 4.448 10.092 11.588 -0.6832 0.1033 0.0673 34709TIP3 H175026 4.428 10.142 11.667 0.2325 -0.0466 0.4077 34709TIP3 H275027 4.538 10.117 11.566 -1.4483 1.3802 -1.8706 34710TIP3 OH275028 0.215 10.718 12.494 0.3284 0.2672 0.2197 34710TIP3 H175029 0.227 10.740 12.586 1.8005 -0.8388 0.3196 34710TIP3 H275030 0.280 10.771 12.448 1.5723 -1.2524 0.1363 34711TIP3 OH275031 12.053 0.641 1.259 0.1168 0.4044 -0.0709 34711TIP3 H175032 12.074 0.652 1.352 0.9283 -0.7632 -0.0932 34711TIP3 H275033 12.026 0.728 1.230 -3.4591 0.2218 2.0512 34712TIP3 OH275034 8.334 0.283 1.714 -0.3885 -0.3402 0.2774 34712TIP3 H175035 8.349 0.343 1.641 1.5505 -1.4935 -0.3516 34712TIP3 H275036 8.239 0.279 1.723 -0.6059 1.7350 -0.5382 34713TIP3 OH275037 5.742 6.549 0.569 0.0520 0.1310 0.0392 34713TIP3 H175038 5.702 6.604 0.501 0.0434 0.4457 0.2973 34713TIP3 H275039 5.771 6.611 0.635 0.6159 -0.1301 0.0358 34714TIP3 OH275040 11.080 6.606 0.113 0.1501 -0.1412 0.1472 34714TIP3 H175041 11.096 6.514 0.093 -2.0160 -0.2219 -1.5413 34714TIP3 H275042 11.060 6.607 0.207 3.6204 -0.7786 1.0522 34715TIP3 OH275043 5.403 12.086 1.496 -0.5686 -0.3466 -0.2546 34715TIP3 H175044 5.342 0.004 1.435 -0.1883 0.0341 -0.3819 34715TIP3 H275045 5.349 12.027 1.548 -1.2275 0.6856 0.2775 34716TIP3 OH275046 3.782 3.378 14.356 0.1564 -0.4368 -0.1222 34716TIP3 H175047 3.836 3.450 14.323 -0.4321 0.1171 0.1082 34716TIP3 H275048 3.810 3.302 14.306 -0.3805 0.2827 -1.5525 34717TIP3 OH275049 5.999 3.492 2.097 0.3083 0.6031 -0.5449 34717TIP3 H175050 5.986 3.426 2.164 -1.9647 2.2979 0.8316 34717TIP3 H275051 6.094 3.504 2.093 0.6534 -1.3011 0.5317 34718TIP3 OH275052 10.093 3.153 5.098 0.0220 -0.1408 0.5010 34718TIP3 H175053 10.184 3.183 5.089 0.3767 -1.4951 -0.9043 34718TIP3 H275054 10.049 3.187 5.020 -0.2810 -0.7281 0.4049 34719TIP3 OH275055 9.155 11.343 14.037 0.2626 -0.0454 -0.6284 34719TIP3 H175056 9.066 11.373 14.052 -0.5236 -0.9027 -3.0474 34719TIP3 H275057 9.156 11.253 14.071 -0.1468 -0.4060 -1.5361 34720TIP3 OH275058 11.604 0.698 3.168 0.4243 -0.5756 0.2986 34720TIP3 H175059 11.576 0.686 3.259 -1.4239 0.5522 -0.0789 34720TIP3 H275060 11.683 0.753 3.176 0.8233 -1.2390 1.2372 34721TIP3 OH275061 2.167 7.971 14.939 0.2642 -0.0078 -0.2988 34721TIP3 H175062 2.242 7.998 14.888 0.9784 -3.2882 -1.2137 34721TIP3 H275063 2.204 7.921 15.012 -0.9670 0.3134 0.5882 34722TIP3 OH275064 1.125 11.502 1.309 0.3096 -0.0548 -0.1102 34722TIP3 H175065 1.066 11.565 1.349 -0.3137 -0.5814 -0.1858 34722TIP3 H275066 1.201 11.500 1.367 1.0455 1.9053 -0.9166 34723TIP3 OH275067 8.356 7.110 11.545 0.1553 0.1069 0.0780 34723TIP3 H175068 8.353 7.147 11.457 0.7524 0.2759 0.1221 34723TIP3 H275069 8.290 7.160 11.594 -1.1881 -0.9336 -0.6029 34724TIP3 OH275070 3.343 8.815 3.278 -0.2660 0.1967 0.9476 34724TIP3 H175071 3.356 8.879 3.347 1.0645 0.1299 0.7908 34724TIP3 H275072 3.375 8.858 3.199 -2.2575 0.4704 0.2457 34725TIP3 OH275073 9.917 8.217 6.270 -0.8281 0.2539 -0.6135 34725TIP3 H175074 9.846 8.265 6.313 -1.3244 0.2046 -1.3560 34725TIP3 H275075 9.988 8.281 6.263 -0.6424 0.1906 0.4874 34726TIP3 OH275076 0.930 5.423 1.548 0.0325 0.1666 -0.4634 34726TIP3 H175077 0.847 5.382 1.568 -0.4155 0.5623 -1.4249 34726TIP3 H275078 0.916 5.466 1.463 1.1096 0.5166 -0.4865 34727TIP3 OH275079 4.261 9.657 13.860 -0.1700 0.1648 -0.4264 34727TIP3 H175080 4.314 9.736 13.845 -1.4638 1.0632 -0.4512 34727TIP3 H275081 4.220 9.639 13.776 1.6379 -1.7516 -0.9680 34728TIP3 OH275082 11.509 11.784 5.552 0.0226 -0.5058 0.0337 34728TIP3 H175083 11.505 11.690 5.567 -0.7592 -0.2400 1.8254 34728TIP3 H275084 11.419 11.814 5.566 -0.5944 0.1079 -4.1039 34729TIP3 OH275085 3.746 6.839 11.551 -0.9531 -0.3096 -0.4391 34729TIP3 H175086 3.741 6.826 11.456 -0.5771 1.5295 -0.7536 34729TIP3 H275087 3.791 6.923 11.561 -0.6065 -0.6819 1.3882 34730TIP3 OH275088 5.216 5.940 12.114 0.0224 -0.1341 -1.1958 34730TIP3 H175089 5.133 5.895 12.130 -0.2150 0.1446 -1.6275 34730TIP3 H275090 5.227 5.936 12.019 1.8126 -2.4971 -0.9961 34731TIP3 OH275091 6.328 1.735 10.433 0.0185 -0.1581 0.2386 34731TIP3 H175092 6.350 1.811 10.487 1.8182 0.1808 -0.8605 34731TIP3 H275093 6.330 1.769 10.343 0.1146 -1.3361 -0.2143 34732TIP3 OH275094 5.612 5.971 12.791 -0.0527 0.4169 0.1004 34732TIP3 H175095 5.641 6.028 12.719 -0.6080 0.6844 0.0830 34732TIP3 H275096 5.620 5.882 12.755 -1.2047 0.5918 -0.6304 34733TIP3 OH275097 10.412 9.386 0.119 0.2617 -0.6275 -0.2811 34733TIP3 H175098 10.386 9.381 0.027 -1.3470 0.5744 0.0639 34733TIP3 H275099 10.443 9.476 0.131 3.0012 -1.4777 -0.2009 34734TIP3 OH275100 9.819 5.935 0.517 0.3660 -0.2582 0.6831 34734TIP3 H175101 9.910 5.918 0.540 0.7850 0.7933 -0.1022 34734TIP3 H275102 9.822 5.967 0.427 -0.8441 -0.7464 0.4403 34735TIP3 OH275103 9.713 1.393 13.326 0.3595 -0.2423 -0.5772 34735TIP3 H175104 9.684 1.304 13.310 0.7967 -0.3790 -0.6421 34735TIP3 H275105 9.798 1.399 13.282 1.0352 -0.2581 0.6615 34736TIP3 OH275106 11.923 4.036 11.711 0.0017 0.1774 0.5136 34736TIP3 H175107 11.900 4.129 11.713 0.6060 0.3149 1.4097 34736TIP3 H275108 11.879 4.002 11.632 -1.1640 0.9684 0.7945 34737TIP3 OH275109 11.564 1.421 3.889 0.3725 0.5645 -0.1148 34737TIP3 H175110 11.635 1.360 3.908 1.8289 2.4654 0.8860 34737TIP3 H275111 11.498 1.402 3.956 1.2175 0.6796 0.7789 34738TIP3 OH275112 9.212 11.996 2.959 0.7642 0.9454 0.2873 34738TIP3 H175113 9.270 11.977 2.886 0.6874 0.7372 0.2789 34738TIP3 H275114 9.191 12.089 2.950 -1.3464 0.3987 -1.5132 34739TIP3 OH275115 4.972 2.122 0.084 0.4878 -0.1564 -0.3721 34739TIP3 H175116 5.033 2.073 0.140 -2.2615 -3.0868 0.4059 34739TIP3 H275117 5.014 2.123 15.459 1.7742 -1.7725 0.1809 34740TIP3 OH275118 11.239 11.479 5.594 -0.7074 0.2384 -0.0722 34740TIP3 H175119 11.322 11.431 5.595 0.0984 1.5935 -0.0437 34740TIP3 H275120 11.211 11.481 5.686 1.1463 2.9140 0.5517 34741TIP3 OH275121 8.091 4.447 2.474 -0.7096 -0.0325 -0.3016 34741TIP3 H175122 8.125 4.527 2.513 0.1826 -0.8310 0.6093 34741TIP3 H275123 7.998 4.464 2.461 -1.1984 0.1351 2.6904 34742TIP3 OH275124 1.747 4.215 11.084 -0.4209 0.6120 -0.1427 34742TIP3 H175125 1.775 4.219 11.176 -0.6968 0.2624 -0.0424 34742TIP3 H275126 1.765 4.303 11.050 -0.5157 0.8082 0.3052 34743TIP3 OH275127 1.440 3.843 12.893 -0.6228 0.0561 -0.5069 34743TIP3 H175128 1.381 3.904 12.938 -0.4250 -1.0477 1.4050 34743TIP3 H275129 1.457 3.775 12.959 0.0255 -1.4720 -2.1771 34744TIP3 OH275130 5.313 10.292 13.795 0.1629 -0.5214 -0.0773 34744TIP3 H175131 5.362 10.212 13.811 -0.6348 -0.5414 2.8083 34744TIP3 H275132 5.372 10.362 13.824 -0.2465 -0.3050 0.2400 34745TIP3 OH275133 8.886 4.177 0.147 0.3329 -0.6899 -0.3798 34745TIP3 H175134 8.892 4.169 0.052 -0.0870 -0.1473 -0.4549 34745TIP3 H275135 8.858 4.090 0.176 1.9604 -1.3245 -0.6009 34746TIP3 OH275136 0.495 3.999 4.733 0.2851 -0.9666 -0.1467 34746TIP3 H175137 0.469 4.091 4.727 0.3552 -1.0365 -2.0979 34746TIP3 H275138 0.434 3.961 4.796 0.0957 0.3567 0.4895 34747TIP3 OH275139 9.491 5.270 2.263 0.2859 -0.1582 0.8056 34747TIP3 H175140 9.462 5.213 2.334 -1.4742 -2.7500 -1.7815 34747TIP3 H275141 9.554 5.218 2.214 -2.0287 -0.4585 -2.1597 34748TIP3 OH275142 8.034 7.816 11.061 0.3326 0.3838 -0.8007 34748TIP3 H175143 8.043 7.740 11.004 -0.3370 -0.3289 0.0090 34748TIP3 H275144 8.054 7.891 11.005 -0.1196 -0.3024 -1.9124 34749TIP3 OH275145 9.856 8.677 4.105 -0.9801 0.0550 0.0027 34749TIP3 H175146 9.832 8.629 4.026 -2.8394 -2.5038 1.9439 34749TIP3 H275147 9.947 8.654 4.121 -1.0733 -0.7396 -0.5537 34750TIP3 OH275148 8.378 1.983 0.477 0.1529 -0.5310 0.7145 34750TIP3 H175149 8.401 1.917 0.411 -1.0053 -1.0565 0.8179 34750TIP3 H275150 8.456 1.991 0.531 0.8196 -0.7339 -0.1878 34751TIP3 OH275151 7.647 11.094 1.065 0.5798 -0.0204 0.7002 34751TIP3 H175152 7.725 11.042 1.082 1.5717 1.3959 0.6288 34751TIP3 H275153 7.590 11.077 1.140 0.2037 -2.3587 -0.0520 34752TIP3 OH275154 7.676 4.946 12.317 0.8619 0.3813 -0.0719 34752TIP3 H175155 7.659 4.894 12.238 1.1485 -0.2738 0.2891 34752TIP3 H275156 7.601 4.928 12.374 0.2769 1.4411 -0.4789 34753TIP3 OH275157 7.478 7.580 10.754 -0.3001 0.1909 -0.1320 34753TIP3 H175158 7.494 7.669 10.785 0.6342 -0.7102 2.2093 34753TIP3 H275159 7.392 7.557 10.790 0.5496 -0.6696 1.4663 34754TIP3 OH275160 0.404 8.481 14.297 0.6637 -0.4803 0.5984 34754TIP3 H175161 0.491 8.453 14.267 0.3601 0.0922 -0.9327 34754TIP3 H275162 0.369 8.404 14.342 1.1791 -1.4292 -0.5524 34755TIP3 OH275163 9.639 1.746 5.122 0.2927 0.2964 -0.1532 34755TIP3 H175164 9.641 1.685 5.048 -1.4551 0.3200 -0.2730 34755TIP3 H275165 9.624 1.691 5.198 1.7309 0.3107 0.1736 34756TIP3 OH275166 2.966 6.709 5.038 0.1678 0.1968 0.7389 34756TIP3 H175167 2.949 6.777 4.973 3.9973 0.4847 -0.1867 34756TIP3 H275168 2.886 6.656 5.038 -0.4294 0.7334 -3.5291 34757TIP3 OH275169 0.565 2.080 11.865 0.0900 -0.3876 0.4350 34757TIP3 H175170 0.551 2.128 11.784 -0.1787 0.1657 0.8049 34757TIP3 H275171 0.643 2.027 11.848 0.0192 -0.3003 -0.1920 34758TIP3 OH275172 2.899 1.903 4.440 0.4122 0.1247 -0.1694 34758TIP3 H175173 2.952 1.858 4.373 1.7661 0.0645 0.8943 34758TIP3 H275174 2.853 1.972 4.392 1.3241 0.0633 -1.1711 34759TIP3 OH275175 9.329 8.741 12.188 -0.6927 0.0132 0.3744 34759TIP3 H175176 9.254 8.798 12.206 -0.6147 0.1416 0.2899 34759TIP3 H275177 9.304 8.656 12.225 -1.0297 -0.0406 0.0350 34760TIP3 OH275178 0.002 1.660 2.657 -0.4098 0.1554 0.2130 34760TIP3 H175179 12.121 1.719 2.732 -1.2281 -1.2507 1.3356 34760TIP3 H275180 0.045 1.581 2.691 1.4714 0.3835 -1.4696 34761TIP3 OH275181 3.460 5.940 14.246 0.0229 0.0015 -0.7029 34761TIP3 H175182 3.428 5.943 14.336 -0.6839 0.1353 -0.9532 34761TIP3 H275183 3.398 5.883 14.200 -0.5389 1.1847 -1.4567 34762TIP3 OH275184 6.273 12.042 12.715 -0.4881 -0.0837 -0.6336 34762TIP3 H175185 6.256 12.116 12.657 -0.4014 0.4226 -0.0233 34762TIP3 H275186 6.198 12.041 12.775 -1.9698 -2.2529 -2.3981 34763TIP3 OH275187 4.010 3.535 12.465 -0.3832 0.0557 -0.4035 34763TIP3 H175188 3.926 3.514 12.424 -0.0547 -0.5574 -0.7780 34763TIP3 H275189 4.050 3.450 12.481 -0.3842 0.2887 0.9639 34764TIP3 OH275190 2.454 7.719 0.321 0.4827 -0.4507 -0.4301 34764TIP3 H175191 2.427 7.798 0.275 1.6298 -0.8236 -1.8103 34764TIP3 H275192 2.440 7.739 0.414 1.1762 1.5408 -0.7034 34765TIP3 OH275193 5.215 11.444 0.216 -0.2479 0.5686 0.1943 34765TIP3 H175194 5.124 11.454 0.187 0.3009 0.5507 -1.6590 34765TIP3 H275195 5.262 11.416 0.138 1.3460 0.4684 1.1485 34766TIP3 OH275196 1.632 6.325 14.794 -0.2542 -0.2523 0.4769 34766TIP3 H175197 1.698 6.271 14.752 -0.9179 -0.5406 -0.2253 34766TIP3 H275198 1.648 6.316 14.888 1.4960 0.6991 0.3102 34767TIP3 OH275199 1.639 0.765 0.266 0.1219 -0.1056 -0.3667 34767TIP3 H175200 1.633 0.807 0.181 0.6198 -0.3613 -0.5315 34767TIP3 H275201 1.550 0.734 0.285 0.2577 -1.1791 -1.3750 34768TIP3 OH275202 10.160 5.603 0.261 0.0362 -0.3221 0.5032 34768TIP3 H175203 10.115 5.536 0.210 -0.3645 -0.4730 1.0544 34768TIP3 H275204 10.253 5.587 0.245 -0.0843 -0.3601 -0.1869 34769TIP3 OH275205 10.814 8.705 5.846 0.3224 0.6893 -0.2570 34769TIP3 H175206 10.904 8.672 5.848 0.3742 0.8293 -0.3192 34769TIP3 H275207 10.771 8.653 5.778 -0.3100 -1.1332 1.4185 34770TIP3 OH275208 5.067 8.499 11.797 -0.5239 -0.3757 0.2083 34770TIP3 H175209 5.106 8.512 11.884 0.6452 1.8105 -0.5779 34770TIP3 H275210 5.129 8.440 11.753 -0.5057 -0.5512 0.4633 34771TIP3 OH275211 2.717 9.371 10.528 0.2415 0.0763 -0.5044 34771TIP3 H175212 2.738 9.297 10.472 -0.7594 0.3036 -1.1927 34771TIP3 H275213 2.649 9.339 10.587 0.0226 0.3500 -0.6021 34772TIP3 OH275214 10.276 4.465 0.370 0.2031 -0.2265 0.0036 34772TIP3 H175215 10.344 4.523 0.405 0.5445 -0.8214 0.3535 34772TIP3 H275216 10.311 4.377 0.384 -1.1818 -0.6154 1.3897 34773TIP3 OH275217 2.383 2.010 4.486 0.2852 -0.0384 0.6759 34773TIP3 H175218 2.385 2.065 4.408 -1.7453 -1.1789 -0.2595 34773TIP3 H275219 2.453 1.945 4.472 -1.1253 -1.2768 -1.0770 34774TIP3 OH275220 11.349 8.215 11.467 -0.1003 0.1057 0.6156 34774TIP3 H175221 11.439 8.190 11.490 -0.3719 -1.3229 0.1763 34774TIP3 H275222 11.295 8.174 11.535 -0.5430 -0.2981 0.0210 34775TIP3 OH275223 7.804 9.519 4.168 -0.4409 -0.1033 0.5565 34775TIP3 H175224 7.837 9.590 4.113 0.9047 -0.4340 0.8998 34775TIP3 H275225 7.833 9.542 4.257 2.0020 -2.1137 0.4034 34776TIP3 OH275226 9.808 0.706 15.430 0.3527 0.2406 -0.0352 34776TIP3 H175227 9.833 0.776 0.029 -1.9374 -0.2519 1.6174 34776TIP3 H275228 9.890 0.680 15.388 1.7140 1.9692 1.3887 34777TIP3 OH275229 8.176 1.468 10.225 -0.3290 0.6273 0.8282 34777TIP3 H175230 8.145 1.510 10.144 -0.6515 1.1493 1.2141 34777TIP3 H275231 8.122 1.389 10.233 1.0690 -0.5513 -0.5232 34778TIP3 OH275232 4.831 1.575 3.668 0.2859 0.1026 0.2707 34778TIP3 H175233 4.902 1.629 3.702 0.4436 0.7592 -1.0736 34778TIP3 H275234 4.871 1.489 3.654 1.5123 1.0610 -2.7374 34779TIP3 OH275235 9.283 1.241 11.261 0.4470 -0.3448 0.0158 34779TIP3 H175236 9.193 1.219 11.282 0.2907 -0.5171 -0.8039 34779TIP3 H275237 9.293 1.217 11.169 0.1422 3.2602 -1.1302 34780TIP3 OH275238 5.328 0.913 11.299 -0.4455 0.4423 -0.4061 34780TIP3 H175239 5.290 0.852 11.236 2.5971 0.6221 -2.6024 34780TIP3 H275240 5.294 0.883 11.384 -2.9152 -1.1944 -1.8516 34781TIP3 OH275241 0.445 1.572 12.929 -0.0671 0.2281 -0.7312 34781TIP3 H175242 0.440 1.666 12.947 -0.0925 -0.1015 1.1597 34781TIP3 H275243 0.499 1.566 12.850 0.3660 1.8054 -0.5908 34782TIP3 OH275244 3.021 10.257 12.057 -0.4525 -0.3368 0.3626 34782TIP3 H175245 3.041 10.170 12.021 -0.7391 -0.7559 1.1849 34782TIP3 H275246 3.100 10.281 12.106 0.2822 0.6179 -1.2063 34783TIP3 OH275247 4.743 3.469 12.061 0.1080 0.2709 0.1658 34783TIP3 H175248 4.821 3.523 12.072 0.2808 -0.3979 2.8208 34783TIP3 H275249 4.683 3.500 12.129 -0.9480 -0.9099 -0.1882 34784TIP3 OH275250 9.712 0.269 10.253 0.4426 -0.0031 -0.6187 34784TIP3 H175251 9.631 0.219 10.240 1.0920 -1.4404 0.5463 34784TIP3 H275252 9.686 0.344 10.306 -0.0216 -0.9049 0.4798 34785TIP3 OH275253 7.793 5.733 13.930 0.2055 -0.4351 0.1943 34785TIP3 H175254 7.842 5.718 13.850 -1.9330 0.7582 -1.4323 34785TIP3 H275255 7.842 5.801 13.977 1.3748 -1.0204 -0.1450 34786TIP3 OH275256 6.639 1.249 14.946 -0.0428 0.7658 0.0519 34786TIP3 H175257 6.622 1.243 14.852 0.6184 1.1522 -0.1014 34786TIP3 H275258 6.553 1.246 14.986 -0.3069 0.1597 -0.5387 34787TIP3 OH275259 5.818 1.683 0.867 -0.0946 0.2272 -0.0157 34787TIP3 H175260 5.756 1.613 0.846 0.7225 -0.4676 -0.2113 34787TIP3 H275261 5.781 1.726 0.943 -0.9555 0.0132 -0.2975 34788TIP3 OH275262 10.560 0.364 11.694 0.2894 -0.2763 0.0337 34788TIP3 H175263 10.551 0.382 11.601 0.4301 -0.4996 -0.0228 34788TIP3 H275264 10.653 0.372 11.712 0.2224 0.0713 0.2182 34789TIP3 OH275265 5.824 7.893 11.009 -0.3562 -0.5269 -0.5944 34789TIP3 H175266 5.815 7.969 10.952 0.4586 0.3906 0.4736 34789TIP3 H275267 5.896 7.915 11.069 -0.3456 -1.9783 -0.0205 34790TIP3 OH275268 2.512 3.775 3.990 0.0269 -0.1106 -0.5526 34790TIP3 H175269 2.552 3.734 3.913 -0.0123 1.4004 -1.4290 34790TIP3 H275270 2.583 3.825 4.029 -0.0308 -0.6374 0.2348 34791TIP3 OH275271 4.191 0.823 15.428 -0.1003 -0.0301 0.3452 34791TIP3 H175272 4.128 0.765 0.010 -0.1835 0.2970 0.6682 34791TIP3 H275273 4.168 0.819 15.335 -1.6185 1.2860 0.6095 34792TIP3 OH275274 1.089 8.202 12.938 -0.0270 -0.2259 -0.1745 34792TIP3 H175275 1.112 8.290 12.967 -0.7323 -0.4704 1.1991 34792TIP3 H275276 1.137 8.191 12.856 -0.5172 1.7165 -0.7886 34793TIP3 OH275277 11.722 9.650 14.176 -0.4328 0.1224 0.1843 34793TIP3 H175278 11.803 9.599 14.174 -0.1059 0.6636 -1.0266 34793TIP3 H275279 11.724 9.703 14.096 -1.0911 1.5329 1.0559 34794TIP3 OH275280 9.114 8.457 11.260 0.1548 0.1604 0.1290 34794TIP3 H175281 9.126 8.550 11.280 -0.4545 0.4205 -0.6611 34794TIP3 H275282 9.191 8.414 11.298 1.5429 1.2498 -1.3247 34795TIP3 OH275283 4.154 0.843 3.778 0.1950 0.1211 -1.1891 34795TIP3 H175284 4.178 0.904 3.708 -0.9895 1.0369 -0.8146 34795TIP3 H275285 4.059 0.852 3.786 0.2923 -0.1163 0.4091 34796TIP3 OH275286 3.951 11.729 1.096 -0.0334 0.0353 0.3819 34796TIP3 H175287 3.900 11.787 1.152 -1.2555 -0.5865 -0.0669 34796TIP3 H275288 4.042 11.758 1.109 -0.4249 0.8108 1.5964 34797TIP3 OH275289 3.297 9.039 6.182 0.4955 -0.3185 0.1335 34797TIP3 H175290 3.379 9.084 6.201 0.0543 0.4504 0.2502 34797TIP3 H275291 3.263 9.013 6.268 -0.2460 0.9291 0.2443 34798TIP3 OH275292 11.698 1.979 4.528 -0.5541 0.3801 -0.0441 34798TIP3 H175293 11.748 2.047 4.573 -0.1987 -0.2588 0.5442 34798TIP3 H275294 11.624 1.961 4.586 0.9358 -1.8134 1.2774 34799TIP3 OH275295 3.377 8.636 12.388 -0.2935 0.1940 0.4597 34799TIP3 H175296 3.296 8.671 12.350 -1.1624 -1.3048 0.8762 34799TIP3 H275297 3.439 8.634 12.314 -0.8340 0.7271 -0.0170 34800TIP3 OH275298 7.056 1.859 9.009 0.1010 -0.0217 0.0302 34800TIP3 H175299 7.031 1.862 9.102 -0.5595 0.0109 -0.1456 34800TIP3 H275300 7.151 1.865 9.010 0.0259 1.4760 0.6516 34801TIP3 OH275301 6.250 10.661 14.473 0.1134 -0.2768 0.2547 34801TIP3 H175302 6.315 10.720 14.434 0.8459 -0.3339 1.3429 34801TIP3 H275303 6.190 10.719 14.519 0.0100 -0.2923 0.1406 34802TIP3 OH275304 9.611 9.401 10.633 0.3431 -0.0850 1.0101 34802TIP3 H175305 9.689 9.346 10.625 1.2922 1.4519 -1.5760 34802TIP3 H275306 9.593 9.404 10.727 2.3749 -1.8430 1.5282 34803TIP3 OH275307 0.285 1.215 11.508 -0.4612 0.0403 -0.0737 34803TIP3 H175308 0.283 1.138 11.451 0.8968 -0.4609 0.5227 34803TIP3 H275309 0.234 1.189 11.584 -1.6215 0.4354 -0.6921 34804TIP3 OH275310 11.736 6.223 5.442 0.1433 0.1351 0.1863 34804TIP3 H175311 11.694 6.283 5.381 0.6763 1.0253 0.6743 34804TIP3 H275312 11.743 6.140 5.393 0.4623 0.7924 -0.9297 34805TIP3 OH275313 9.901 1.032 2.935 -0.5719 -0.9595 -0.1489 34805TIP3 H175314 9.932 1.029 2.844 -2.2409 0.9445 -0.8356 34805TIP3 H275315 9.827 0.972 2.937 0.4659 -2.2923 0.4449 34806TIP3 OH275316 6.871 1.333 11.968 -0.2063 0.0623 0.2089 34806TIP3 H175317 6.859 1.332 11.873 0.6756 1.4132 0.0609 34806TIP3 H275318 6.791 1.292 12.002 -0.2982 -0.9369 -1.1191 34807TIP3 OH275319 10.578 6.032 2.187 0.1108 -0.0402 0.1434 34807TIP3 H175320 10.604 6.086 2.112 -1.1982 1.7929 0.9322 34807TIP3 H275321 10.633 6.063 2.259 0.2150 -0.6647 0.3426 34808TIP3 OH275322 1.195 6.987 3.142 0.2119 0.2771 0.1266 34808TIP3 H175323 1.212 6.993 3.048 0.2996 -1.4132 0.0118 34808TIP3 H275324 1.272 6.943 3.177 0.3367 1.1962 1.0674 34809TIP3 OH275325 12.077 11.293 10.948 0.7388 -0.0044 -0.1877 34809TIP3 H175326 12.007 11.290 11.014 0.8016 0.2643 -0.1062 34809TIP3 H275327 12.050 11.364 10.889 0.9843 0.1511 -0.1120 34810TIP3 OH275328 0.366 5.977 5.458 -0.0670 0.6375 0.3594 34810TIP3 H175329 0.358 5.998 5.551 -0.2899 1.2835 0.1988 34810TIP3 H275330 0.290 5.922 5.439 0.6198 -0.5049 0.8275 34811TIP3 OH275331 9.329 8.551 10.876 -0.0701 0.1955 -0.0274 34811TIP3 H175332 9.404 8.605 10.851 -0.7088 1.0807 -0.0782 34811TIP3 H275333 9.265 8.613 10.911 -0.2865 -0.6934 1.2368 34812TIP3 OH275334 8.460 11.970 13.530 0.5017 0.0386 -0.1490 34812TIP3 H175335 8.551 11.999 13.530 0.4336 0.2821 0.8099 34812TIP3 H275336 8.410 12.048 13.553 0.0681 -0.1536 -0.4220 34813TIP3 OH275337 11.418 5.630 14.139 -0.2241 0.0543 -0.5291 34813TIP3 H175338 11.401 5.567 14.210 2.6625 -2.0360 -1.4993 34813TIP3 H275339 11.359 5.603 14.069 0.2120 -0.9092 -0.5454 34814TIP3 OH275340 2.328 6.500 14.270 -0.3129 0.0335 0.1300 34814TIP3 H175341 2.314 6.504 14.364 -1.4779 -2.1862 0.1105 34814TIP3 H275342 2.392 6.430 14.258 -2.8514 -2.3043 -0.8449 34815TIP3 OH275343 7.898 8.245 13.326 0.4982 -0.5574 0.3219 34815TIP3 H175344 7.845 8.245 13.406 3.4132 0.9324 2.4333 34815TIP3 H275345 7.885 8.331 13.288 -0.2621 -0.9839 -0.4236 34816TIP3 OH275346 9.960 10.023 10.175 -0.1606 -0.2324 0.5908 34816TIP3 H175347 9.943 10.089 10.243 -0.0758 -0.1152 0.5002 34816TIP3 H275348 9.929 9.941 10.212 -2.0442 0.1423 -0.0280 34817TIP3 OH275349 9.459 5.819 0.552 0.8315 -0.9204 -0.0430 34817TIP3 H175350 9.535 5.765 0.572 1.1996 -1.4486 -2.5720 34817TIP3 H275351 9.391 5.758 0.527 0.1853 -0.3509 0.2828 34818TIP3 OH275352 8.910 11.961 1.398 -0.2067 -0.6127 -0.5076 34818TIP3 H175353 8.940 12.051 1.405 -0.9284 -0.2274 -1.9326 34818TIP3 H275354 8.978 11.916 1.348 0.1058 -0.8366 0.1147 34819TIP3 OH275355 0.250 0.788 0.435 -0.4375 -0.3975 0.3008 34819TIP3 H175356 0.275 0.838 0.357 0.4001 -1.4032 -0.0972 34819TIP3 H275357 0.168 0.829 0.465 -0.7314 0.0474 -1.0558 34820TIP3 OH275358 7.739 6.106 13.877 -0.4275 0.2401 0.3319 34820TIP3 H175359 7.758 6.183 13.931 -0.0589 0.0203 0.5277 34820TIP3 H275360 7.678 6.054 13.930 1.4697 -0.9547 1.4661 34821TIP3 OH275361 1.567 10.560 1.525 0.2845 0.2875 -0.3663 34821TIP3 H175362 1.625 10.489 1.497 0.1994 0.9013 -2.2565 34821TIP3 H275363 1.626 10.634 1.543 0.2943 0.0506 0.6433 34822TIP3 OH275364 6.364 0.602 2.191 -0.5975 -0.1297 0.2240 34822TIP3 H175365 6.368 0.692 2.158 0.0097 0.0996 0.9131 34822TIP3 H275366 6.273 0.590 2.218 -0.5127 0.5159 0.7982 34823TIP3 OH275367 6.488 3.313 0.262 -0.1065 0.0870 -0.4834 34823TIP3 H175368 6.529 3.301 0.347 -0.1723 -0.1653 -0.4858 34823TIP3 H275369 6.425 3.241 0.255 -1.1837 0.9495 -0.1030 34824TIP3 OH275370 8.085 11.959 12.460 0.5941 0.3296 0.5179 34824TIP3 H175371 8.158 11.913 12.418 0.7034 0.9058 0.0653 34824TIP3 H275372 8.058 12.025 12.396 -1.4400 -0.9442 -0.0170 34825TIP3 OH275373 9.791 9.606 13.832 0.2732 0.3865 -0.5400 34825TIP3 H175374 9.759 9.519 13.854 -0.7318 0.8451 -0.0980 34825TIP3 H275375 9.732 9.637 13.764 1.2172 0.3609 -1.3952 34826TIP3 OH275376 11.947 4.180 3.010 0.0730 0.3348 0.4109 34826TIP3 H175377 11.887 4.231 2.956 0.3488 -0.2729 -0.4879 34826TIP3 H275378 12.034 4.207 2.983 0.2343 1.2791 1.7779 34827TIP3 OH275379 1.587 10.454 5.740 -0.0293 0.1926 0.1390 34827TIP3 H175380 1.574 10.454 5.834 -0.5639 0.4850 0.0703 34827TIP3 H275381 1.635 10.535 5.723 -0.8084 0.6492 0.0546 34828TIP3 OH275382 0.039 0.601 14.356 0.0569 0.4194 -0.7195 34828TIP3 H175383 0.114 0.657 14.377 0.0176 2.1289 -4.4969 34828TIP3 H275384 12.105 0.655 14.303 -2.2408 -1.9034 -0.8228 34829TIP3 OH275385 10.160 6.869 3.207 -1.2731 -0.1640 -0.6830 34829TIP3 H175386 10.215 6.947 3.213 -0.6715 -0.6459 0.3325 34829TIP3 H275387 10.075 6.901 3.178 -0.7608 0.7364 -1.2234 34830TIP3 OH275388 5.048 6.013 1.213 0.0915 0.0887 -0.2474 34830TIP3 H175389 5.044 5.927 1.171 0.8672 -0.3471 0.5423 34830TIP3 H275390 5.100 6.066 1.152 1.2965 -0.5650 0.1765 34831TIP3 OH275391 0.876 2.601 15.221 -0.3824 0.5465 0.0123 34831TIP3 H175392 0.913 2.574 15.305 -0.2397 -1.0684 -0.5376 34831TIP3 H275393 0.783 2.580 15.228 -0.3201 0.1610 -0.3389 34832TIP3 OH275394 8.788 10.448 0.191 -0.1758 -0.0586 -0.3763 34832TIP3 H175395 8.806 10.429 0.099 -1.0446 1.4989 -0.9197 34832TIP3 H275396 8.834 10.380 0.239 0.2780 -0.9336 -1.9608 34833TIP3 OH275397 11.167 0.745 14.749 -0.0291 0.5012 -0.3367 34833TIP3 H175398 11.121 0.800 14.812 -1.0228 -0.6919 0.0310 34833TIP3 H275399 11.257 0.741 14.781 -0.1198 1.3060 0.0349 34834TIP3 OH275400 8.262 9.977 4.948 0.4605 -0.2119 -0.2374 34834TIP3 H175401 8.240 9.994 4.856 1.1099 -1.5061 -0.6498 34834TIP3 H275402 8.188 9.926 4.981 1.5855 -2.4025 -0.9303 34835TIP3 OH275403 3.739 1.325 5.848 0.3097 -1.0041 0.1482 34835TIP3 H175404 3.812 1.338 5.787 0.5586 0.8251 0.8022 34835TIP3 H275405 3.780 1.311 5.933 -0.0974 -1.4114 0.2869 34836TIP3 OH275406 1.467 10.072 1.327 0.2912 0.6133 -0.0597 34836TIP3 H175407 1.555 10.071 1.289 1.0796 -0.2250 1.6654 34836TIP3 H275408 1.446 10.164 1.337 -0.0156 0.8750 -2.5760 34837TIP3 OH275409 1.300 8.910 12.280 -0.6217 0.2184 -0.0510 34837TIP3 H175410 1.264 8.827 12.249 -1.3081 0.4684 0.0713 34837TIP3 H275411 1.394 8.902 12.264 -0.8411 -0.0388 -1.3022 34838TIP3 OH275412 1.496 3.396 12.063 0.3441 -0.3595 0.0615 34838TIP3 H175413 1.452 3.471 12.023 1.3195 0.5827 0.6735 34838TIP3 H275414 1.438 3.369 12.134 0.0182 -0.1310 -0.1134 34839TIP3 OH275415 6.346 11.832 10.438 -0.3327 -0.6075 0.2203 34839TIP3 H175416 6.294 11.812 10.360 -0.6205 -1.3139 0.5776 34839TIP3 H275417 6.335 11.926 10.451 1.1279 -0.1352 -1.5745 34840TIP3 OH275418 4.700 0.457 3.956 0.5197 0.2085 -0.3822 34840TIP3 H175419 4.761 0.421 3.891 1.3824 -0.1107 0.5697 34840TIP3 H275420 4.621 0.404 3.947 1.0928 -0.6907 -0.3156 34841TIP3 OH275421 8.760 3.059 2.167 -0.0926 0.1226 -0.6070 34841TIP3 H175422 8.805 3.140 2.141 3.1881 -0.5167 2.2956 34841TIP3 H275423 8.805 2.990 2.119 -0.5796 -0.2590 -0.5199 34842TIP3 OH275424 5.887 0.785 14.835 -0.3895 -0.4828 -0.2343 34842TIP3 H175425 5.894 0.692 14.815 0.0600 -0.9881 2.0106 34842TIP3 H275426 5.962 0.803 14.892 -2.4471 0.3444 2.4122 34843TIP3 OH275427 11.180 4.315 11.969 0.4383 -0.7937 -0.5283 34843TIP3 H175428 11.176 4.388 11.908 0.1282 -0.9854 -0.7391 34843TIP3 H275429 11.257 4.333 12.024 0.3532 -0.3102 -0.5734 34844TIP3 OH275430 1.888 10.478 11.068 -0.4310 0.0368 -0.5821 34844TIP3 H175431 1.877 10.547 11.003 1.8789 0.7862 -0.2872 34844TIP3 H275432 1.858 10.517 11.150 -1.5464 -0.2511 -0.8308 34845TIP3 OH275433 4.841 11.594 13.787 0.7745 -0.5206 -0.2653 34845TIP3 H175434 4.865 11.635 13.870 0.0555 -0.6525 0.0152 34845TIP3 H275435 4.913 11.534 13.769 0.7707 -0.7582 0.4506 34846TIP3 OH275436 0.345 1.779 13.666 0.7020 0.5777 -0.0607 34846TIP3 H175437 0.430 1.820 13.679 0.6157 0.4462 1.0056 34846TIP3 H275438 0.315 1.756 13.754 0.7504 -1.7562 -0.5770 34847TIP3 OH275439 11.806 11.640 9.448 -0.3349 0.6776 0.1562 34847TIP3 H175440 11.718 11.675 9.463 -0.2085 0.2240 2.2975 34847TIP3 H275441 11.865 11.715 9.461 -0.3872 1.0319 -1.4998 34848TIP3 OH275442 3.731 12.046 5.519 -0.6565 -0.3823 0.1034 34848TIP3 H175443 3.699 12.120 5.467 1.0770 0.7572 0.5712 34848TIP3 H275444 3.653 11.993 5.535 -1.2531 -1.1299 -4.0789 34849TIP3 OH275445 0.216 11.438 10.971 -0.3609 0.2129 -0.7025 34849TIP3 H175446 0.202 11.396 10.886 -2.7122 1.2621 -0.9151 34849TIP3 H275447 0.173 11.380 11.034 -1.8993 1.2446 -0.7517 34850TIP3 OH275448 2.475 2.402 0.237 0.1293 0.0160 -0.8081 34850TIP3 H175449 2.510 2.326 0.192 -2.1032 -0.2939 -2.1893 34850TIP3 H275450 2.530 2.411 0.315 2.6093 -0.8971 -2.3258 34851TIP3 OH275451 3.270 7.119 11.678 0.5894 -0.4393 -0.4456 34851TIP3 H175452 3.238 7.197 11.722 1.2015 -0.9897 1.0473 34851TIP3 H275453 3.231 7.046 11.726 0.2380 -1.0840 -1.6428 34852TIP3 OH275454 9.722 5.743 0.281 0.2294 -0.1527 0.0722 34852TIP3 H175455 9.641 5.789 0.261 0.1752 -0.9044 -1.6150 34852TIP3 H275456 9.708 5.707 0.369 -1.5911 -0.9227 -0.4805 34853TIP3 OH275457 9.884 0.464 1.419 0.1570 0.6544 -0.1310 34853TIP3 H175458 9.894 0.532 1.486 -2.5254 -0.3280 1.4517 34853TIP3 H275459 9.864 0.385 1.469 -3.6724 0.2031 -1.9836 34854TIP3 OH275460 5.991 4.737 3.757 -0.4615 -0.1192 0.3214 34854TIP3 H175461 5.919 4.676 3.748 -0.5295 0.1019 -0.9032 34854TIP3 H275462 6.062 4.698 3.706 -0.3509 0.5736 -0.0736 34855TIP3 OH275463 6.545 4.058 5.097 0.6537 -0.7787 0.3048 34855TIP3 H175464 6.516 4.123 5.161 2.6399 -0.0250 0.5182 34855TIP3 H275465 6.637 4.043 5.118 0.2926 -3.6603 0.2134 34856TIP3 OH275466 0.067 7.710 11.117 0.0162 0.5512 0.5259 34856TIP3 H175467 0.057 7.616 11.099 2.9116 -0.2891 2.7090 34856TIP3 H275468 0.075 7.716 11.212 -0.8978 3.1629 0.5209 34857TIP3 OH275469 2.011 9.800 13.354 -0.0204 -0.2917 -0.2852 34857TIP3 H175470 1.969 9.735 13.410 0.3498 -1.0594 -0.8729 34857TIP3 H275471 2.009 9.761 13.267 0.4311 0.3843 -0.6117 34858TIP3 OH275472 1.537 3.769 13.189 -0.6621 -0.4815 1.0340 34858TIP3 H175473 1.471 3.707 13.160 -0.5653 0.4986 -1.5932 34858TIP3 H275474 1.492 3.824 13.253 -2.2746 -0.2092 -0.2566 34859TIP3 OH275475 3.878 3.616 2.725 -0.2318 0.3476 0.3942 34859TIP3 H175476 3.913 3.568 2.650 -0.5017 -0.7462 0.9532 34859TIP3 H275477 3.844 3.698 2.687 1.7346 0.8745 -0.3410 34860TIP3 OH275478 0.854 5.166 2.605 0.1039 0.2457 -0.1476 34860TIP3 H175479 0.813 5.083 2.579 1.6191 -0.1566 -1.4000 34860TIP3 H275480 0.948 5.151 2.593 0.5384 1.6101 1.2296 34861TIP3 OH275481 6.161 5.188 12.914 0.3013 0.1792 -0.0460 34861TIP3 H175482 6.123 5.265 12.955 -0.8469 -0.1776 -0.3993 34861TIP3 H275483 6.181 5.129 12.987 -0.4911 0.0905 0.1063 34862TIP3 OH275484 5.072 10.140 6.505 0.0220 -0.0305 -0.3017 34862TIP3 H175485 5.081 10.197 6.429 0.0111 -0.0348 -0.3059 34862TIP3 H275486 5.100 10.054 6.473 0.2993 0.0279 -0.2235 34863TIP3 OH275487 4.271 3.483 0.353 -0.0846 -0.1968 -0.1881 34863TIP3 H175488 4.305 3.550 0.413 1.2070 -1.1444 0.1628 34863TIP3 H275489 4.342 3.420 0.343 -2.3664 -3.6028 2.5130 34864TIP3 OH275490 3.523 9.783 3.199 0.4635 -0.2583 0.4244 34864TIP3 H175491 3.553 9.702 3.241 1.0910 0.3168 1.1303 34864TIP3 H275492 3.603 9.822 3.162 -0.0262 -0.5725 -1.0129 34865TIP3 OH275493 8.321 1.533 12.976 0.2633 0.9453 0.4750 34865TIP3 H175494 8.265 1.457 12.958 0.8506 0.6920 -0.3449 34865TIP3 H275495 8.340 1.569 12.889 -0.1556 2.1465 0.8679 34866TIP3 OH275496 9.808 4.177 1.670 -0.1515 -0.5436 -0.2265 34866TIP3 H175497 9.794 4.229 1.750 3.1614 -0.4528 0.4310 34866TIP3 H275498 9.730 4.121 1.664 -1.4774 0.9185 1.8638 34867TIP3 OH275499 10.588 5.597 10.992 0.6187 -0.7615 0.1390 34867TIP3 H175500 10.582 5.667 11.057 -1.1829 -0.1327 -0.6453 34867TIP3 H275501 10.563 5.518 11.040 -2.6385 -0.0241 -0.1071 34868TIP3 OH275502 10.281 0.082 3.591 0.6422 0.1874 0.2916 34868TIP3 H175503 10.353 0.038 3.545 -0.2649 -3.0033 1.6618 34868TIP3 H275504 10.226 0.116 3.520 1.6170 -0.5430 -0.8690 34869TIP3 OH275505 3.779 0.576 10.299 0.0848 0.0662 -0.1923 34869TIP3 H175506 3.688 0.562 10.273 0.0832 0.9830 -0.7668 34869TIP3 H275507 3.827 0.576 10.216 0.7533 -1.2763 0.1679 34870TIP3 OH275508 4.197 5.611 11.557 -0.3886 0.0228 0.7077 34870TIP3 H175509 4.112 5.566 11.554 -0.5184 0.0782 2.3343 34870TIP3 H275510 4.244 5.578 11.481 -2.2394 0.7997 -0.8781 34871TIP3 OH275511 11.173 1.298 5.547 -0.1764 -0.0706 -0.0756 34871TIP3 H175512 11.184 1.211 5.510 -1.5966 -0.3792 0.1789 34871TIP3 H275513 11.202 1.289 5.638 0.8302 0.0453 -0.3695 34872TIP3 OH275514 8.413 11.078 12.964 -0.2687 -0.3706 -0.2746 34872TIP3 H175515 8.415 11.060 12.870 -0.2391 1.5367 -0.6831 34872TIP3 H275516 8.484 11.025 13.000 0.9206 0.2403 -1.6169 34873TIP3 OH275517 5.735 5.445 12.632 0.0326 -0.1978 0.3473 34873TIP3 H175518 5.670 5.460 12.563 1.1265 0.3870 -0.5945 34873TIP3 H275519 5.787 5.371 12.599 -0.0555 -0.5665 1.0223 34874TIP3 OH275520 10.427 7.295 14.717 -0.3025 -0.3349 0.1654 34874TIP3 H175521 10.437 7.389 14.701 -0.3573 -0.1570 1.0887 34874TIP3 H275522 10.507 7.271 14.765 -0.8742 -0.4823 1.0582 34875TIP3 OH275523 1.123 2.899 5.335 -0.6493 0.3472 0.3735 34875TIP3 H175524 1.122 2.843 5.413 -1.5094 -0.3195 -0.1040 34875TIP3 H275525 1.041 2.881 5.291 0.3397 -0.2076 -1.3328 34876TIP3 OH275526 4.593 7.385 15.110 0.0950 0.1317 0.6272 34876TIP3 H175527 4.501 7.388 15.137 0.2532 -1.2985 1.3884 34876TIP3 H275528 4.595 7.321 15.039 0.7456 -1.0051 1.6488 34877TIP3 OH275529 1.153 11.992 13.454 0.6431 -0.5453 -0.6388 34877TIP3 H175530 1.188 11.970 13.541 -1.6136 -1.9651 -0.0058 34877TIP3 H275531 1.155 12.088 13.451 0.8696 -0.4688 0.9528 34878TIP3 OH275532 11.725 8.567 3.913 -0.1112 0.3464 -0.4285 34878TIP3 H175533 11.703 8.521 3.832 2.4170 -0.3532 -0.8293 34878TIP3 H275534 11.710 8.659 3.893 0.9158 0.2412 -1.9358 34879TIP3 OH275535 1.822 0.880 14.696 0.7207 0.1404 0.1035 34879TIP3 H175536 1.841 0.813 14.761 -0.3023 -1.6143 -1.3035 34879TIP3 H275537 1.908 0.912 14.668 1.3251 -1.7928 -0.3546 34880TIP3 OH275538 10.138 3.047 2.909 -0.0983 -0.2520 0.3210 34880TIP3 H175539 10.185 2.992 2.846 -0.5128 0.1803 -0.3777 34880TIP3 H275540 10.063 2.993 2.936 -0.5445 -0.0132 -0.4163 34881TIP3 OH275541 9.188 2.010 8.688 0.0739 0.1477 0.0752 34881TIP3 H175542 9.259 2.068 8.718 -0.0767 -0.2129 1.1779 34881TIP3 H275543 9.123 2.070 8.651 0.8129 0.5070 -0.6678 34882TIP3 OH275544 1.520 6.461 10.894 -0.2777 -0.2200 -0.4850 34882TIP3 H175545 1.503 6.368 10.910 0.0147 0.1334 2.3677 34882TIP3 H275546 1.614 6.465 10.878 0.0856 -0.2408 1.4421 34883TIP3 OH275547 5.614 9.807 11.478 -0.7139 0.4431 -0.0964 34883TIP3 H175548 5.560 9.885 11.462 -0.8882 0.4965 0.6992 34883TIP3 H275549 5.591 9.781 11.568 2.0116 1.6176 1.0446 34884TIP3 OH275550 5.209 10.840 11.062 -0.0233 0.9727 -0.0142 34884TIP3 H175551 5.200 10.809 10.972 -1.1201 1.0269 0.0670 34884TIP3 H275552 5.161 10.776 11.115 1.5633 0.3133 0.6795 34885TIP3 OH275553 0.249 7.687 0.878 -0.2278 -0.2586 -0.1682 34885TIP3 H175554 0.283 7.663 0.965 -1.1855 -0.5123 0.1470 34885TIP3 H275555 0.323 7.675 0.820 -0.9634 -6.3478 -0.4841 34886TIP3 OH275556 2.604 9.424 0.776 -0.0560 -0.4054 0.2867 34886TIP3 H175557 2.586 9.512 0.810 -1.1901 0.5633 -2.5017 34886TIP3 H275558 2.596 9.434 0.681 0.1200 -3.4891 -0.1288 34887TIP3 OH275559 3.877 10.015 15.111 -0.2045 0.1004 -0.2739 34887TIP3 H175560 3.830 9.974 15.039 0.8589 -0.7353 -0.5049 34887TIP3 H275561 3.937 10.076 15.069 0.0461 -0.0018 -0.0635 34888TIP3 OH275562 9.657 8.839 2.623 -0.3579 -0.0471 -0.3075 34888TIP3 H175563 9.673 8.875 2.536 0.9214 -3.6856 -1.7627 34888TIP3 H275564 9.741 8.804 2.651 -1.1936 -0.7295 1.5327 34889TIP3 OH275565 8.819 4.430 11.539 -0.4041 0.1275 0.3467 34889TIP3 H175566 8.869 4.438 11.620 -0.3463 -1.3903 0.5004 34889TIP3 H275567 8.804 4.520 11.510 2.8137 0.7033 0.0458 34890TIP3 OH275568 11.672 3.776 6.806 -0.0453 0.0717 -0.1473 34890TIP3 H175569 11.758 3.754 6.769 -0.7312 0.8282 -2.3456 34890TIP3 H275570 11.680 3.867 6.834 0.2233 -0.2477 0.8564 34891TIP3 OH275571 2.458 1.413 2.131 0.0711 0.0715 -0.0106 34891TIP3 H175572 2.482 1.322 2.115 0.8082 -0.0217 1.4510 34891TIP3 H275573 2.536 1.463 2.109 -0.0421 0.2558 0.0065 34892TIP3 OH275574 7.863 11.806 9.331 0.3728 0.0515 0.0421 34892TIP3 H175575 7.834 11.820 9.421 0.5643 -2.8169 0.6625 34892TIP3 H275576 7.815 11.728 9.303 1.8433 -0.3156 -1.6019 34893TIP3 OH275577 11.723 10.449 14.975 -0.6822 0.2831 0.2098 34893TIP3 H175578 11.776 10.424 14.899 0.5796 2.5588 0.2582 34893TIP3 H275579 11.633 10.454 14.941 -0.4909 -0.9102 -0.5463 34894TIP3 OH275580 5.040 6.447 12.437 0.0517 -0.1955 0.0963 34894TIP3 H175581 5.121 6.498 12.438 0.0260 -0.1526 0.0191 34894TIP3 H275582 4.976 6.506 12.398 -0.0121 -0.2365 0.1399 34895TIP3 OH275583 10.271 1.621 2.026 -0.5364 0.2558 0.6290 34895TIP3 H175584 10.326 1.604 2.102 -0.3061 0.8053 0.5903 34895TIP3 H275585 10.331 1.650 1.958 -0.7660 -0.0248 0.2983 34896TIP3 OH275586 6.783 3.925 11.401 -0.2710 0.6252 -0.0987 34896TIP3 H175587 6.754 4.016 11.391 -2.5106 0.1428 1.2906 34896TIP3 H275588 6.703 3.875 11.413 0.9693 -1.4144 0.2226 34897TIP3 OH275589 10.391 0.472 0.972 -0.1952 -0.4039 -0.7336 34897TIP3 H175590 10.393 0.377 0.959 0.5338 -0.2836 -1.7227 34897TIP3 H275591 10.372 0.507 0.885 -2.1304 0.3221 -0.0587 34898TIP3 OH275592 1.423 9.287 4.069 0.1119 -0.9773 0.6580 34898TIP3 H175593 1.399 9.280 4.161 0.5416 -0.6505 0.7976 34898TIP3 H275594 1.347 9.327 4.027 0.6322 0.6827 1.2144 34899TIP3 OH275595 6.257 3.952 3.575 -0.1163 -0.7013 0.3258 34899TIP3 H175596 6.179 3.935 3.627 1.3125 0.2269 2.9284 34899TIP3 H275597 6.287 3.866 3.547 -1.9418 -1.0851 -0.6488 34900TIP3 OH275598 5.629 4.902 4.393 0.3228 -0.1700 -0.0640 34900TIP3 H175599 5.643 4.896 4.299 1.6664 3.0280 -0.2023 34900TIP3 H275600 5.543 4.943 4.402 -0.4794 -1.8297 0.2102 34901TIP3 OH275601 8.230 8.378 0.411 -0.9669 -0.1492 -0.4641 34901TIP3 H175602 8.220 8.289 0.378 0.5148 -1.4149 2.1198 34901TIP3 H275603 8.149 8.397 0.457 -0.5674 -0.9806 0.6133 34902TIP3 OH275604 8.245 5.074 13.432 0.2050 0.9746 -0.1097 34902TIP3 H175605 8.241 5.043 13.341 -0.1595 1.5502 -0.3000 34902TIP3 H275606 8.199 5.158 13.430 2.5680 2.3920 0.0037 34903TIP3 OH275607 11.795 9.614 11.179 0.0912 0.2026 0.1729 34903TIP3 H175608 11.888 9.627 11.200 0.2676 -1.1173 0.2820 34903TIP3 H275609 11.788 9.521 11.157 -1.0973 0.4169 -0.4495 34904TIP3 OH275610 9.002 11.211 2.023 -0.6309 -0.0533 0.0794 34904TIP3 H175611 9.031 11.285 2.075 -1.5168 0.4388 -0.1175 34904TIP3 H275612 9.003 11.137 2.085 0.8088 -0.0163 0.1277 34905TIP3 OH275613 6.809 9.415 15.196 0.0838 -0.2091 -0.1010 34905TIP3 H175614 6.780 9.457 15.115 2.0011 2.9315 0.6620 34905TIP3 H275615 6.882 9.360 15.169 -0.4694 -0.6446 -0.7413 34906TIP3 OH275616 10.801 3.177 4.462 -0.1317 0.4596 0.7364 34906TIP3 H175617 10.754 3.191 4.379 0.5324 -0.6793 0.1407 34906TIP3 H275618 10.744 3.216 4.528 -0.1789 2.3928 -0.3457 34907TIP3 OH275619 3.465 10.195 10.746 0.6675 -0.6719 -0.6976 34907TIP3 H175620 3.475 10.221 10.838 -0.3359 -2.4731 -0.0276 34907TIP3 H275621 3.538 10.237 10.701 0.0575 1.9264 0.5183 34908TIP3 OH275622 9.522 5.725 3.935 0.4338 0.0122 0.3568 34908TIP3 H175623 9.554 5.638 3.957 0.3789 -0.1418 -0.1593 34908TIP3 H275624 9.451 5.741 3.996 0.4844 -0.2818 0.4914 34909TIP3 OH275625 5.514 3.183 11.201 -0.4293 0.0931 -0.2519 34909TIP3 H175626 5.519 3.150 11.111 0.5645 1.2765 -0.6592 34909TIP3 H275627 5.600 3.165 11.238 0.0290 1.8213 -0.3702 34910TIP3 OH275628 7.140 8.227 14.100 0.4476 0.1155 -0.6133 34910TIP3 H175629 7.230 8.258 14.114 0.1724 0.6420 0.0330 34910TIP3 H275630 7.151 8.143 14.056 1.3317 -0.5794 0.8431 34911TIP3 OH275631 4.423 5.932 13.203 0.1226 0.3322 -0.0273 34911TIP3 H175632 4.395 5.969 13.119 -1.4797 -0.7161 0.0020 34911TIP3 H275633 4.374 5.982 13.269 -0.4439 -0.3962 0.1235 34912TIP3 OH275634 10.946 4.759 3.925 0.5413 0.2454 0.0955 34912TIP3 H175635 11.020 4.797 3.877 0.9869 -1.0610 -0.2877 34912TIP3 H275636 10.966 4.665 3.929 0.0492 0.1832 2.0286 34913TIP3 OH275637 6.712 6.831 14.466 -0.3966 0.2266 0.2016 34913TIP3 H175638 6.691 6.924 14.473 2.0268 0.9210 -0.5703 34913TIP3 H275639 6.699 6.796 14.554 -0.0162 1.6297 0.8381 34914TIP3 OH275640 1.380 5.400 13.518 0.3769 -0.3225 -0.3458 34914TIP3 H175641 1.316 5.459 13.479 0.5430 1.4462 1.8673 34914TIP3 H275642 1.328 5.336 13.565 0.2296 -0.6985 -1.0033 34915TIP3 OH275643 5.165 2.576 13.351 -0.1704 0.2134 0.5841 34915TIP3 H175644 5.112 2.643 13.308 1.1405 -0.1458 -1.7821 34915TIP3 H275645 5.118 2.557 13.432 -2.8238 1.0086 -0.6246 34916TIP3 OH275646 2.292 4.517 13.665 0.5822 -0.2068 0.1689 34916TIP3 H175647 2.365 4.463 13.695 0.1555 -0.7620 0.2358 34916TIP3 H275648 2.289 4.503 13.571 0.1069 -0.7856 0.2579 34917TIP3 OH275649 9.125 12.012 4.712 0.1927 -0.0904 0.0888 34917TIP3 H175650 9.190 11.942 4.713 2.1734 1.6238 -1.5695 34917TIP3 H275651 9.140 12.059 4.794 0.3019 -0.3263 0.2056 34918TIP3 OH275652 5.305 11.069 15.388 0.4937 -0.2128 -0.1809 34918TIP3 H175653 5.222 11.117 15.387 0.0252 -0.9571 -2.6033 34918TIP3 H275654 5.290 10.993 15.331 2.8616 -0.3280 -0.7449 34919TIP3 OH275655 0.324 3.912 11.008 0.3586 -0.0896 -0.3131 34919TIP3 H175656 0.392 3.865 11.056 0.6188 0.0281 -0.5618 34919TIP3 H275657 0.305 3.989 11.063 2.4787 1.4347 -1.5620 34920TIP3 OH275658 3.845 9.497 12.357 -1.0662 0.1710 -0.4611 34920TIP3 H175659 3.769 9.455 12.396 -1.7471 0.5233 -1.3717 34920TIP3 H275660 3.829 9.591 12.368 -0.5368 0.2437 -0.2541 34921TIP3 OH275661 0.452 3.461 5.257 -0.2455 0.0216 0.1258 34921TIP3 H175662 0.404 3.428 5.333 0.2511 -0.5236 0.2116 34921TIP3 H275663 0.436 3.396 5.188 1.0162 -0.6070 0.3949 34922TIP3 OH275664 9.428 4.994 13.287 0.6757 -0.6344 0.5844 34922TIP3 H175665 9.494 5.038 13.233 1.6849 -2.6405 0.0852 34922TIP3 H275666 9.452 4.902 13.284 -1.8341 -1.3751 0.8823 34923TIP3 OH275667 7.747 1.661 3.876 0.1941 -0.2556 -0.1169 34923TIP3 H175668 7.757 1.757 3.877 -1.0802 -0.1057 1.4225 34923TIP3 H275669 7.653 1.647 3.864 -0.1547 -1.1932 2.8689 34924TIP3 OH275670 3.130 11.039 3.189 -0.7010 0.5582 -0.3063 34924TIP3 H175671 3.199 10.994 3.239 -0.0062 1.3266 -0.5554 34924TIP3 H275672 3.162 11.039 3.099 -1.8587 -0.6449 -0.7500 34925TIP3 OH275673 6.091 2.217 14.341 0.1654 0.0707 0.0515 34925TIP3 H175674 6.000 2.215 14.310 0.8281 1.0813 -2.1710 34925TIP3 H275675 6.115 2.125 14.349 -0.7843 -0.2143 -0.2027 34926TIP3 OH275676 7.896 1.147 3.999 -0.2256 -0.1580 -0.3475 34926TIP3 H175677 7.960 1.159 3.929 1.3397 0.7997 1.1767 34926TIP3 H275678 7.833 1.218 3.986 0.6689 0.6849 -0.1660 34927TIP3 OH275679 6.712 4.961 14.598 0.6008 -0.0931 0.6307 34927TIP3 H175680 6.720 5.019 14.674 0.4486 0.2823 0.3646 34927TIP3 H275681 6.650 5.006 14.540 -1.9730 -1.9882 1.7431 34928TIP3 OH275682 2.063 9.286 13.932 -0.2895 -0.7109 -0.3233 34928TIP3 H175683 2.013 9.368 13.935 0.5410 -0.1366 -1.3032 34928TIP3 H275684 2.065 9.263 13.839 0.9187 -0.9163 -0.2686 34929TIP3 OH275685 4.995 11.467 1.901 -0.1482 -0.2034 0.0029 34929TIP3 H175686 4.985 11.427 1.988 1.0833 -2.5355 -0.8276 34929TIP3 H275687 4.910 11.453 1.859 0.1170 -1.6492 -0.1078 34930TIP3 OH275688 9.561 3.236 11.156 0.0857 -0.0328 0.5041 34930TIP3 H175689 9.597 3.231 11.068 -2.5571 -0.4891 -0.6456 34930TIP3 H275690 9.555 3.330 11.174 0.6118 0.0626 0.2021 34931TIP3 OH275691 8.997 8.759 4.419 0.3463 0.3931 0.5350 34931TIP3 H175692 8.935 8.796 4.356 0.1810 -0.6836 0.0372 34931TIP3 H275693 9.073 8.734 4.366 0.5741 0.2779 0.9082 34932TIP3 OH275694 10.376 4.068 2.480 -0.0172 -0.0510 -0.6345 34932TIP3 H175695 10.447 4.106 2.532 0.3317 0.2020 -1.2888 34932TIP3 H275696 10.396 3.974 2.477 -0.0015 -0.0571 -0.3752 34933TIP3 OH275697 1.894 10.442 2.637 -0.2486 0.2477 -0.4560 34933TIP3 H175698 1.864 10.352 2.653 1.3501 -0.1803 0.3422 34933TIP3 H275699 1.850 10.468 2.556 -0.7971 -1.2297 -0.6637 34934TIP3 OH275700 11.756 5.659 6.048 -0.4839 0.3960 -0.2790 34934TIP3 H175701 11.714 5.578 6.018 0.0468 0.4387 -1.1635 34934TIP3 H275702 11.707 5.729 6.004 -1.2304 0.5974 0.8306 34935TIP3 OH275703 5.739 2.628 14.093 0.5965 -0.3317 0.1706 34935TIP3 H175704 5.670 2.562 14.086 1.0452 -0.6723 -1.2673 34935TIP3 H275705 5.806 2.587 14.148 1.1863 -1.3900 -1.2840 34936TIP3 OH275706 4.186 3.751 11.496 -0.5086 0.0996 0.2866 34936TIP3 H175707 4.235 3.763 11.414 -0.8456 2.3232 0.3424 34936TIP3 H275708 4.245 3.701 11.552 -0.7449 -2.5606 -1.6663 34937TIP3 OH275709 0.704 7.497 2.104 0.1411 0.2380 0.5043 34937TIP3 H175710 0.758 7.572 2.079 1.4072 -0.4966 0.9413 34937TIP3 H275711 0.620 7.513 2.062 0.7085 1.3984 -0.2457 34938TIP3 OH275712 7.698 6.023 1.087 -0.3739 0.5360 0.3101 34938TIP3 H175713 7.653 6.061 1.011 0.9489 2.0269 0.2142 34938TIP3 H275714 7.628 5.998 1.147 -1.3816 1.6519 -0.3476 34939TIP3 OH275715 4.843 6.217 14.831 -0.1951 0.2773 0.3291 34939TIP3 H175716 4.893 6.138 14.852 0.5456 0.8702 0.8566 34939TIP3 H275717 4.798 6.196 14.749 -1.8503 -1.4981 1.6244 34940TIP3 OH275718 2.014 8.753 15.300 -0.6603 0.1935 -0.2972 34940TIP3 H175719 2.021 8.736 15.394 2.6600 -0.7424 -0.5826 34940TIP3 H275720 1.943 8.817 15.292 -2.2747 -1.0334 2.6094 34941TIP3 OH275721 4.251 11.125 10.696 -0.4902 -0.6816 -0.2009 34941TIP3 H175722 4.218 11.142 10.608 -1.6697 0.8739 0.4876 34941TIP3 H275723 4.185 11.164 10.754 0.2926 -1.5881 1.3753 34942TIP3 OH275724 11.898 1.496 12.193 -0.3891 0.1545 -0.1908 34942TIP3 H175725 11.913 1.531 12.280 -0.0670 0.9604 -0.5565 34942TIP3 H275726 11.908 1.571 12.135 2.2747 -0.8481 -1.1857 34943TIP3 OH275727 5.598 8.191 13.888 -0.3858 0.2302 0.2100 34943TIP3 H175728 5.628 8.116 13.940 -0.7619 0.1969 0.3824 34943TIP3 H275729 5.670 8.254 13.893 0.9763 -1.0495 -1.9033 34944TIP3 OH275730 3.401 1.742 3.903 -0.6068 0.1546 0.5834 34944TIP3 H175731 3.313 1.739 3.865 0.0103 0.2166 -0.9205 34944TIP3 H275732 3.425 1.835 3.901 -0.5045 0.1392 0.9922 34945TIP3 OH275733 5.713 0.986 3.793 0.3908 0.1345 0.0766 34945TIP3 H175734 5.763 0.933 3.855 0.8705 -0.6581 -0.9677 34945TIP3 H275735 5.778 1.023 3.734 -0.0229 1.2246 0.2767 34946TIP3 OH275736 0.403 3.271 5.047 0.0705 0.2312 0.2160 34946TIP3 H175737 0.382 3.191 5.095 -1.5551 0.6595 0.2715 34946TIP3 H275738 0.381 3.251 4.956 -0.1989 0.5715 0.2072 34947TIP3 OH275739 3.709 8.346 14.349 -0.5511 -0.2102 0.3172 34947TIP3 H175740 3.697 8.360 14.255 -0.1957 1.7830 0.5330 34947TIP3 H275741 3.775 8.277 14.354 -0.7957 -0.5605 -0.8942 34948TIP3 OH275742 4.599 9.184 3.916 0.0165 -0.0370 0.1412 34948TIP3 H175743 4.534 9.132 3.964 1.0878 -0.8935 0.7042 34948TIP3 H275744 4.592 9.272 3.954 0.4694 -0.5737 1.5252 34949TIP3 OH275745 11.756 5.417 2.520 -0.1625 0.0426 0.2557 34949TIP3 H175746 11.750 5.445 2.428 0.7110 0.5028 0.3277 34949TIP3 H275747 11.675 5.368 2.535 -1.1119 1.3928 -0.2703 34950TIP3 OH275748 2.044 3.933 1.289 -0.2680 -0.2103 0.1737 34950TIP3 H175749 1.997 4.014 1.307 -1.3471 -0.6978 -0.3695 34950TIP3 H275750 2.117 3.960 1.232 -1.2050 0.2473 -0.8427 34951TIP3 OH275751 8.122 6.882 11.114 0.4513 -0.3710 0.1627 34951TIP3 H175752 8.104 6.789 11.099 0.2627 -0.4550 0.8794 34951TIP3 H275753 8.162 6.912 11.032 -0.0482 -0.9332 -0.2947 34952TIP3 OH275754 11.170 5.102 11.213 0.4825 -0.0246 -0.3408 34952TIP3 H175755 11.111 5.130 11.283 1.4752 -0.7355 0.8098 34952TIP3 H275756 11.150 5.161 11.140 -1.7253 -0.3253 -0.0512 34953TIP3 OH275757 10.639 7.754 3.674 -0.2628 -0.4375 0.0947 34953TIP3 H175758 10.700 7.757 3.748 -0.6585 0.2146 0.4029 34953TIP3 H275759 10.608 7.844 3.665 -1.1887 -0.7648 -0.0533 34954TIP3 OH275760 1.490 0.040 4.366 -0.0517 -0.1308 -0.4525 34954TIP3 H175761 1.541 12.089 4.399 -0.0742 0.3347 0.6714 34954TIP3 H275762 1.538 0.117 4.396 -0.1160 0.3160 -1.4699 34955TIP3 OH275763 3.417 11.659 13.352 -0.4884 0.3464 -0.4531 34955TIP3 H175764 3.506 11.696 13.352 -1.4238 2.7939 -0.8955 34955TIP3 H275765 3.415 11.602 13.276 0.1359 1.8642 -1.6598 34956TIP3 OH275766 10.931 6.159 0.376 -0.1277 0.3899 -0.1871 34956TIP3 H175767 10.923 6.198 0.289 0.0778 -1.9713 -1.3512 34956TIP3 H275768 11.017 6.117 0.375 0.8107 2.0521 1.9790 34957TIP3 OH275769 11.678 11.508 13.231 -0.0320 -0.0194 0.6317 34957TIP3 H175770 11.772 11.521 13.222 -0.1451 2.1087 1.8708 34957TIP3 H275771 11.667 11.413 13.232 1.9659 -0.3208 -0.5567 34958TIP3 OH275772 8.504 8.893 13.341 -0.4714 0.1820 0.3556 34958TIP3 H175773 8.505 8.813 13.393 2.4016 0.8173 1.4406 34958TIP3 H275774 8.590 8.896 13.299 -0.5441 2.6245 0.2304 34959TIP3 OH275775 1.724 0.310 4.753 -0.1694 0.2618 0.5110 34959TIP3 H175776 1.731 0.405 4.742 0.4842 0.1281 -0.3832 34959TIP3 H275777 1.686 0.279 4.671 2.2889 -0.5181 -0.4507 34960TIP3 OH275778 0.989 2.494 12.284 -0.2810 -0.6092 0.2981 34960TIP3 H175779 0.925 2.464 12.220 0.2466 -0.8712 -0.1183 34960TIP3 H275780 1.055 2.540 12.232 -0.5470 0.3801 0.8150 34961TIP3 OH275781 3.790 0.202 1.069 -0.0334 -0.0364 -0.4542 34961TIP3 H175782 3.779 0.264 0.997 1.7326 2.3365 1.1353 34961TIP3 H275783 3.710 0.210 1.120 0.4780 1.6514 0.1571 34962TIP3 OH275784 5.735 10.417 3.578 0.3957 -0.8958 -0.0109 34962TIP3 H175785 5.770 10.344 3.629 0.6667 0.6453 2.1864 34962TIP3 H275786 5.812 10.468 3.554 0.0604 -0.0122 0.7166 34963TIP3 OH275787 3.258 4.115 12.779 0.1078 0.2888 0.2568 34963TIP3 H175788 3.269 4.210 12.773 -2.1536 0.7257 1.7600 34963TIP3 H275789 3.259 4.097 12.873 -1.1164 -0.9243 0.0678 34964TIP3 OH275790 2.134 10.075 0.799 0.3497 0.3206 0.0174 34964TIP3 H175791 2.167 10.127 0.726 3.6279 -1.0251 0.3691 34964TIP3 H275792 2.112 10.140 0.866 -0.5285 1.4394 -1.2900 34965TIP3 OH275793 8.197 4.084 15.203 -0.2906 0.3336 0.4233 34965TIP3 H175794 8.155 4.062 15.120 0.4171 0.1773 0.0963 34965TIP3 H275795 8.248 4.006 15.226 -2.6915 -0.7494 2.4775 34966TIP3 OH275796 9.549 11.996 0.419 -0.1485 0.2025 -0.7244 34966TIP3 H175797 9.472 11.977 0.473 0.3540 0.5616 0.1364 34966TIP3 H275798 9.554 11.922 0.359 0.4645 -1.2929 1.0827 34967TIP3 OH275799 1.653 6.321 12.646 0.3164 -0.0907 0.3092 34967TIP3 H175800 1.705 6.241 12.651 1.4062 0.4009 -2.0915 34967TIP3 H275801 1.682 6.373 12.721 4.1798 0.6117 -1.4360 34968TIP3 OH275802 1.233 12.043 12.872 0.2279 0.1386 0.1592 34968TIP3 H175803 1.201 11.957 12.898 1.1336 -0.0305 0.7985 34968TIP3 H275804 1.313 12.056 12.925 0.4946 1.0639 -0.4326 34969TIP3 OH275805 4.345 2.071 15.329 -0.0851 -0.1141 0.7258 34969TIP3 H175806 4.319 1.981 15.351 -0.5264 0.3808 2.4367 34969TIP3 H275807 4.335 2.076 15.234 0.4254 -2.0026 0.5188 34970TIP3 OH275808 2.533 10.800 12.281 0.0840 -0.4011 -0.7868 34970TIP3 H175809 2.594 10.728 12.268 2.0838 0.6777 1.7704 34970TIP3 H275810 2.476 10.770 12.352 -0.7799 -0.4272 -1.4744 34971TIP3 OH275811 10.127 11.622 2.947 0.1133 -0.2971 -0.1929 34971TIP3 H175812 10.053 11.586 2.997 -1.1819 2.2534 -0.1097 34971TIP3 H275813 10.202 11.570 2.975 -1.5463 -2.8441 -0.0615 34972TIP3 OH275814 2.137 7.949 11.357 0.6529 0.1555 -0.1559 34972TIP3 H175815 2.088 7.868 11.343 -1.1286 0.8579 1.5344 34972TIP3 H275816 2.106 7.981 11.442 2.0288 2.1172 -0.3315 34973TIP3 OH275817 11.035 6.723 4.609 -0.1210 -0.2778 0.5367 34973TIP3 H175818 11.028 6.651 4.546 -0.5307 -0.3763 0.6891 34973TIP3 H275819 11.129 6.730 4.627 0.3990 1.6096 -2.2332 34974TIP3 OH275820 2.915 12.057 10.156 -0.3350 -0.2596 0.2605 34974TIP3 H175821 2.966 12.064 10.237 0.0735 -1.3889 0.1246 34974TIP3 H275822 2.849 0.003 10.163 -0.8529 -0.8585 1.9810 34975TIP3 OH275823 0.237 4.347 14.287 0.2164 -0.5207 0.7777 34975TIP3 H175824 0.291 4.417 14.324 -3.1007 1.1139 2.9920 34975TIP3 H275825 0.198 4.386 14.209 0.8513 -1.0889 0.1656 34976TIP3 OH275826 0.997 4.314 5.346 0.1258 0.0000 0.4340 34976TIP3 H175827 0.957 4.227 5.345 -1.5530 0.7275 0.5158 34976TIP3 H275828 1.031 4.325 5.257 -1.3896 -0.0124 -0.1824 34977TIP3 OH275829 0.540 11.112 0.424 0.2858 0.3024 0.8334 34977TIP3 H175830 0.505 11.029 0.457 -1.6557 0.2635 -1.0986 34977TIP3 H275831 0.570 11.092 0.336 2.4151 1.0896 1.3264 34978TIP3 OH275832 2.971 6.200 15.005 -0.1360 0.0425 -0.0665 34978TIP3 H175833 3.031 6.172 14.936 -0.0105 0.6033 -0.1921 34978TIP3 H275834 2.965 6.295 14.994 -0.4705 0.0795 0.4100 34979TIP3 OH275835 5.570 10.846 1.183 -0.4043 0.2790 0.6613 34979TIP3 H175836 5.482 10.826 1.150 0.0336 0.8209 -0.9128 34979TIP3 H275837 5.591 10.931 1.144 0.4694 0.5979 1.7699 34980TIP3 OH275838 0.052 8.209 13.639 -0.2950 0.0771 -0.2876 34980TIP3 H175839 0.104 8.129 13.650 0.7221 0.2726 -2.8541 34980TIP3 H275840 0.096 8.274 13.695 0.5625 -0.4701 -0.3046 34981TIP3 OH275841 11.087 2.587 4.358 0.1342 0.5972 0.2971 34981TIP3 H175842 10.992 2.576 4.356 -0.0733 1.8643 1.7477 34981TIP3 H275843 11.113 2.557 4.444 1.5790 -3.0013 -1.2037 34982TIP3 OH275844 1.304 9.680 2.936 0.3563 0.0767 0.6670 34982TIP3 H175845 1.218 9.714 2.911 1.2502 2.9752 1.2248 34982TIP3 H275846 1.303 9.679 3.031 1.4122 1.5992 0.7250 34983TIP3 OH275847 2.821 10.066 4.958 -0.0910 0.3651 0.0605 34983TIP3 H175848 2.831 10.054 4.863 0.2922 2.0049 -0.1366 34983TIP3 H275849 2.755 10.135 4.966 -0.7391 -0.3477 1.0273 34984TIP3 OH275850 3.539 3.527 13.587 -0.2157 -0.7324 -0.2301 34984TIP3 H175851 3.584 3.471 13.525 -1.1469 0.2692 -1.8977 34984TIP3 H275852 3.603 3.545 13.655 1.7619 0.2560 -2.2480 34985TIP3 OH275853 4.038 3.111 9.762 0.4968 0.4677 0.0121 34985TIP3 H175854 3.945 3.113 9.737 0.3421 -1.1063 0.3321 34985TIP3 H275855 4.069 3.200 9.747 -0.7668 0.7324 -1.2403 34986TIP3 OH275856 10.035 3.462 2.669 0.2138 -0.4758 0.4557 34986TIP3 H175857 9.941 3.469 2.657 0.3981 -0.7329 -1.4265 34986TIP3 H275858 10.054 3.369 2.660 0.5390 -0.5842 1.9878 34987TIP3 OH275859 8.998 5.041 10.877 0.2303 0.8817 -0.2682 34987TIP3 H175860 9.071 4.979 10.876 1.3584 2.0758 1.5747 34987TIP3 H275861 8.960 5.034 10.790 3.2991 1.0519 -1.7650 34988TIP3 OH275862 11.632 9.581 14.898 0.2293 0.4183 0.5244 34988TIP3 H175863 11.537 9.588 14.888 0.1770 -1.0773 -0.2612 34988TIP3 H275864 11.648 9.612 14.988 -0.9418 1.0422 0.5447 34989TIP3 OH275865 5.693 1.852 2.085 -0.1646 0.3726 0.3679 34989TIP3 H175866 5.711 1.798 2.008 -1.2590 -1.4503 1.3235 34989TIP3 H275867 5.719 1.940 2.059 0.5333 -0.3826 -1.6935 34990TIP3 OH275868 8.238 7.583 4.765 -0.3456 0.5625 0.0526 34990TIP3 H175869 8.178 7.550 4.698 -0.2737 0.4335 0.0502 34990TIP3 H275870 8.295 7.508 4.785 1.0721 1.2152 -1.3260 34991TIP3 OH275871 0.141 0.157 10.492 0.0105 -0.1387 -0.3677 34991TIP3 H175872 0.190 0.127 10.569 1.1635 0.3084 -0.8936 34991TIP3 H275873 0.108 0.243 10.517 1.6963 0.7084 -0.8481 34992TIP3 OH275874 10.025 0.139 2.780 -0.2092 -0.2529 -0.2412 34992TIP3 H175875 9.998 0.206 2.842 -1.9965 -0.5866 -0.6114 34992TIP3 H275876 10.106 0.173 2.742 -0.0272 0.7572 0.9870 34993TIP3 OH275877 2.773 10.480 0.464 -0.3793 -0.3145 -0.2580 34993TIP3 H175878 2.834 10.428 0.413 0.1095 -0.0130 0.0151 34993TIP3 H275879 2.756 10.558 0.411 3.1845 1.9926 1.5839 34994TIP3 OH275880 4.602 3.000 5.428 -0.4324 -0.5561 -0.1272 34994TIP3 H175881 4.540 2.967 5.363 0.0382 -0.0210 -0.8724 34994TIP3 H275882 4.548 3.032 5.500 -1.2006 1.7099 -1.5798 34995TIP3 OH275883 10.991 4.520 14.299 0.3551 0.3971 0.1478 34995TIP3 H175884 11.062 4.456 14.296 -0.5516 -0.6193 -0.2203 34995TIP3 H275885 11.031 4.602 14.269 1.1745 -0.3452 -0.8334 34996TIP3 OH275886 1.477 8.323 4.548 0.0638 0.1890 0.8131 34996TIP3 H175887 1.441 8.370 4.624 0.2294 0.8512 0.4897 34996TIP3 H275888 1.443 8.234 4.556 0.5887 0.0756 2.0138 34997TIP3 OH275889 8.189 9.968 9.101 0.1002 0.0117 0.1612 34997TIP3 H175890 8.265 10.007 9.143 0.8038 -0.9740 -0.1616 34997TIP3 H275891 8.115 9.993 9.156 1.0055 -1.4075 2.1327 34998TIP3 OH275892 11.257 7.759 14.751 -0.4291 0.4113 0.1341 34998TIP3 H175893 11.343 7.773 14.791 0.3840 -0.1694 -1.3219 34998TIP3 H275894 11.232 7.671 14.779 0.3083 -0.1442 -0.8698 34999TIP3 OH275895 12.005 7.984 4.426 -0.0364 -0.0487 0.2128 34999TIP3 H175896 12.073 8.021 4.483 1.5266 0.4262 -1.8694 34999TIP3 H275897 12.007 8.038 4.347 -2.2315 -0.6171 -0.2923 35000TIP3 OH275898 6.687 1.991 12.900 0.1144 0.0594 0.4747 35000TIP3 H175899 6.735 1.966 12.979 1.0353 -0.1932 -0.1437 35000TIP3 H275900 6.714 1.928 12.834 -1.0163 -0.0267 0.0710 35001TIP3 OH275901 3.224 1.825 0.549 -0.2722 0.3571 -0.2792 35001TIP3 H175902 3.280 1.753 0.578 -0.1342 0.3999 -0.4384 35001TIP3 H275903 3.212 1.878 0.628 -0.8278 -0.1320 -0.0255 35002TIP3 OH275904 10.749 11.998 15.012 0.1945 0.3591 0.4354 35002TIP3 H175905 10.726 11.905 15.024 1.5247 -0.0109 0.2335 35002TIP3 H275906 10.816 12.014 15.078 0.1273 1.1261 0.3174 35003TIP3 OH275907 2.178 9.589 4.066 -0.4741 0.5227 0.1527 35003TIP3 H175908 2.145 9.644 3.995 -0.4441 0.3900 0.0361 35003TIP3 H275909 2.117 9.515 4.069 0.0127 0.0985 -0.2905 35004TIP3 OH275910 3.439 10.739 1.428 -0.3140 0.1222 0.7400 35004TIP3 H175911 3.463 10.808 1.366 -0.9573 1.2396 1.6902 35004TIP3 H275912 3.521 10.716 1.472 0.0293 -0.2318 -0.0781 35005TIP3 OH275913 2.918 11.308 1.592 -0.2459 0.6406 0.2902 35005TIP3 H175914 2.874 11.341 1.514 -0.2569 -1.5816 -0.7311 35005TIP3 H275915 3.001 11.271 1.559 -0.0800 0.0187 1.3582 35006TIP3 OH275916 8.185 1.678 1.870 -0.1864 0.2938 -0.3680 35006TIP3 H175917 8.270 1.718 1.854 -0.5337 0.2960 -2.4531 35006TIP3 H275918 8.205 1.599 1.920 1.2080 -0.3897 -1.9208 35007TIP3 OH275919 8.487 6.662 3.979 -0.4813 -0.3366 -0.2148 35007TIP3 H175920 8.499 6.707 3.896 0.1271 -0.3916 -0.1655 35007TIP3 H275921 8.455 6.576 3.956 0.6835 -0.7210 -0.4723 35008TIP3 OH275922 8.524 6.878 10.780 -0.6253 0.2046 0.0217 35008TIP3 H175923 8.485 6.793 10.802 -1.8119 0.7195 0.0225 35008TIP3 H275924 8.595 6.857 10.719 -0.8262 -0.7938 0.1072 35009TIP3 OH275925 3.249 5.698 11.092 0.0992 -0.0255 -0.4857 35009TIP3 H175926 3.304 5.754 11.147 0.5310 -0.2642 -0.6727 35009TIP3 H275927 3.193 5.760 11.045 -0.3290 0.1776 0.2689 35010TIP3 OH275928 10.541 1.755 10.366 0.4586 -0.5415 0.6465 35010TIP3 H175929 10.466 1.700 10.389 -0.2528 0.2747 0.3139 35010TIP3 H275930 10.507 1.818 10.303 1.2458 0.3337 1.0695 35011TIP3 OH275931 5.647 11.952 2.502 0.5913 0.3013 0.2077 35011TIP3 H175932 5.606 12.039 2.499 0.9512 0.4557 -1.1494 35011TIP3 H275933 5.739 11.970 2.521 0.7307 0.2523 -0.4072 35012TIP3 OH275934 2.184 1.931 11.905 -0.8326 -0.6561 -0.4307 35012TIP3 H175935 2.175 1.850 11.856 -0.4282 -1.4459 0.7724 35012TIP3 H275936 2.230 1.907 11.985 -1.9728 0.4758 0.6317 35013TIP3 OH275937 6.657 4.006 12.516 0.2271 -0.3466 0.0986 35013TIP3 H175938 6.729 4.059 12.482 -0.8211 0.5488 -0.8567 35013TIP3 H275939 6.600 4.070 12.560 -1.1281 -0.6198 -1.1768 35014TIP3 OH275940 8.978 1.790 0.080 -1.0798 -0.1027 0.2209 35014TIP3 H175941 9.063 1.823 0.107 -0.6133 0.0048 -1.2698 35014TIP3 H275942 8.990 1.696 0.070 -0.2117 0.2184 -2.8633 35015TIP3 OH275943 7.207 5.035 0.422 -0.0948 -0.2036 -0.7662 35015TIP3 H175944 7.278 4.996 0.371 -0.7798 -1.1134 -1.0459 35015TIP3 H275945 7.134 5.039 0.361 -0.5099 0.0097 -0.2571 35016TIP3 OH275946 1.104 5.565 3.378 -0.4417 -0.4109 0.0512 35016TIP3 H175947 1.113 5.646 3.429 1.2919 0.5767 -1.7025 35016TIP3 H275948 1.014 5.536 3.396 -1.9295 3.0888 -0.9066 35017TIP3 OH275949 9.089 9.467 4.082 0.1018 -0.2366 0.0335 35017TIP3 H175950 9.123 9.424 4.160 -0.9352 -0.5708 0.3186 35017TIP3 H275951 9.003 9.501 4.108 0.0430 0.2630 -0.7593 35018TIP3 OH275952 6.768 2.405 2.108 -0.1267 -0.4624 0.6834 35018TIP3 H175953 6.802 2.466 2.043 0.2357 -0.2331 1.0840 35018TIP3 H275954 6.760 2.457 2.188 -1.2861 -0.5459 0.6399 35019TIP3 OH275955 3.549 10.427 0.368 -0.4563 0.2557 0.0611 35019TIP3 H175956 3.460 10.455 0.348 -0.1892 0.2262 -1.2392 35019TIP3 H275957 3.537 10.351 0.427 -1.3045 -0.1195 -0.5747 35020TIP3 OH275958 9.879 3.174 0.286 -0.0469 -0.1034 -0.2639 35020TIP3 H175959 9.853 3.082 0.278 1.4526 -0.5939 -0.0347 35020TIP3 H275960 9.829 3.207 0.361 -1.7122 -0.2757 -1.2563 35021TIP3 OH275961 1.970 10.491 2.976 -0.0488 0.3654 0.8228 35021TIP3 H175962 1.962 10.405 3.016 -0.3241 0.6760 1.4521 35021TIP3 H275963 1.895 10.497 2.917 0.6382 -0.2954 -0.1483 35022TIP3 OH275964 11.697 5.739 10.306 0.0081 0.4179 -0.2263 35022TIP3 H175965 11.718 5.689 10.385 0.8246 -0.4233 -0.9525 35022TIP3 H275966 11.712 5.678 10.234 -0.1764 1.3408 -1.0760 35023TIP3 OH275967 3.585 7.144 10.982 -0.2522 0.6544 -0.0445 35023TIP3 H175968 3.678 7.121 10.980 -0.4113 -0.0019 -1.2637 35023TIP3 H275969 3.566 7.163 11.074 1.1612 1.1380 0.1698 35024TIP3 OH275970 5.251 9.767 12.721 -0.4952 0.1542 0.5390 35024TIP3 H175971 5.188 9.716 12.772 -1.9199 1.0007 -0.3051 35024TIP3 H275972 5.216 9.856 12.720 0.3159 0.4910 -0.5909 35025TIP3 OH275973 7.178 4.549 13.790 0.1884 0.4777 -0.0321 35025TIP3 H175974 7.154 4.484 13.723 1.2966 0.7379 -0.7094 35025TIP3 H275975 7.251 4.509 13.837 -0.4048 0.4177 0.8564 35026TIP3 OH275976 9.243 8.285 0.938 0.0398 -0.3131 0.3606 35026TIP3 H175977 9.253 8.219 1.007 -0.1051 -0.7389 -0.0231 35026TIP3 H275978 9.196 8.240 0.868 -0.5566 0.3565 0.3162 35027TIP3 OH275979 4.716 11.605 12.041 -0.1013 0.2586 -0.6344 35027TIP3 H175980 4.702 11.543 11.969 1.1493 -0.2570 -0.4499 35027TIP3 H275981 4.789 11.569 12.090 -1.5057 0.1091 1.4743 35028TIP3 OH275982 11.031 5.522 4.688 -0.3815 -0.0293 0.3180 35028TIP3 H175983 11.042 5.473 4.770 2.0789 2.0830 1.3990 35028TIP3 H275984 10.965 5.589 4.709 -0.6229 -0.2303 0.1995 35029TIP3 OH275985 4.469 3.530 12.738 0.3097 0.3330 0.2485 35029TIP3 H175986 4.513 3.446 12.747 2.9233 1.7225 1.7792 35029TIP3 H275987 4.400 3.529 12.805 0.0599 -0.7056 -0.0151 35030TIP3 OH275988 8.542 5.848 12.137 0.2356 0.5981 0.8485 35030TIP3 H175989 8.551 5.821 12.045 1.5240 0.5218 0.9830 35030TIP3 H275990 8.495 5.776 12.178 0.0760 0.4128 0.3566 35031TIP3 OH275991 5.633 6.234 3.349 0.0169 0.1002 0.3175 35031TIP3 H175992 5.676 6.312 3.383 -0.5568 0.8210 -0.5834 35031TIP3 H275993 5.613 6.255 3.258 0.2839 -1.2757 -0.0785 35032TIP3 OH275994 6.051 11.889 9.400 0.2222 0.3936 -0.1641 35032TIP3 H175995 6.022 11.878 9.310 0.5847 -0.0435 -0.2292 35032TIP3 H275996 6.119 11.957 9.396 -1.5615 2.2820 0.1502 35033TIP3 OH275997 9.249 12.058 10.429 0.0259 0.5025 -0.0023 35033TIP3 H175998 9.285 12.110 10.357 -2.2435 2.0880 -0.0911 35033TIP3 H275999 9.194 12.119 10.477 0.4465 -0.8526 2.3552 35034TIP3 OH276000 7.085 2.560 1.608 -0.0134 0.0732 0.0649 35034TIP3 H176001 7.134 2.546 1.690 1.1028 -0.0757 -0.6040 35034TIP3 H276002 7.096 2.653 1.590 -2.1202 0.6118 1.2000 35035TIP3 OH276003 7.330 7.593 8.973 0.3736 0.6686 -0.0745 35035TIP3 H176004 7.249 7.572 9.020 0.1663 0.4433 -0.5227 35035TIP3 H276005 7.353 7.681 9.003 1.6639 -0.4315 2.3730 35036TIP3 OH276006 6.539 5.514 13.455 -0.1671 -0.3892 0.3577 35036TIP3 H176007 6.584 5.562 13.386 1.0147 -1.0285 0.6485 35036TIP3 H276008 6.607 5.460 13.496 -0.9866 -0.6074 1.5162 35037TIP3 OH276009 0.543 10.941 9.925 0.3696 -0.2739 -0.4055 35037TIP3 H176010 0.571 11.020 9.879 0.1188 1.3261 2.0335 35037TIP3 H276011 0.537 10.875 9.856 2.1467 1.3840 -2.2987 35038TIP3 OH276012 3.292 7.765 11.270 0.1271 0.1842 0.2885 35038TIP3 H176013 3.364 7.823 11.243 -0.3612 0.3405 -0.7135 35038TIP3 H276014 3.323 7.677 11.247 -0.4125 0.3399 -1.1614 35039TIP3 OH276015 2.701 9.944 13.845 -0.1474 -0.3238 -0.0653 35039TIP3 H176016 2.744 10.026 13.824 0.3310 -0.8818 -1.4036 35039TIP3 H276017 2.759 9.901 13.908 -1.3070 1.1213 2.1236 35040TIP3 OH276018 11.219 10.989 3.666 0.3003 -0.2476 -0.0865 35040TIP3 H176019 11.245 10.980 3.758 -0.2659 -2.1339 -0.0552 35040TIP3 H276020 11.152 10.922 3.654 0.5608 -0.2270 -1.9589 35041TIP3 OH276021 9.953 0.818 10.653 0.4033 -0.1336 0.0486 35041TIP3 H176022 9.890 0.889 10.641 0.8924 0.0660 -1.7323 35041TIP3 H276023 10.036 0.863 10.669 0.9943 -0.1503 -2.4494 35042TIP3 OH276024 5.967 3.497 2.962 -0.0513 -0.0340 0.1225 35042TIP3 H176025 5.945 3.556 3.033 -1.4619 -0.0269 -0.2829 35042TIP3 H276026 6.004 3.554 2.894 1.0468 -0.0066 0.7244 35043TIP3 OH276027 3.837 10.033 13.120 -0.7289 0.5826 -0.4246 35043TIP3 H176028 3.809 10.017 13.210 1.1000 0.4931 0.1598 35043TIP3 H276029 3.815 9.953 13.073 0.1297 -0.1783 0.4248 35044TIP3 OH276030 1.887 11.035 11.561 -0.1906 -0.1762 0.8287 35044TIP3 H176031 1.970 11.022 11.607 1.5329 0.8283 -1.7747 35044TIP3 H276032 1.888 11.127 11.535 -1.7151 -0.3661 0.0012 35045TIP3 OH276033 7.970 3.492 4.292 -0.2270 -0.6209 -0.1567 35045TIP3 H176034 8.064 3.477 4.305 -0.3113 0.1049 1.5528 35045TIP3 H276035 7.963 3.523 4.202 1.1894 -0.5712 -0.2727 35046TIP3 OH276036 11.206 0.610 15.436 -0.1939 -0.2756 -0.2583 35046TIP3 H176037 11.135 0.637 0.033 -0.8535 -1.3844 -0.5147 35046TIP3 H276038 11.285 0.620 0.028 -0.5604 0.6882 0.1300 35047TIP3 OH276039 0.010 2.583 14.447 -0.4198 -0.0519 0.3681 35047TIP3 H176040 12.072 2.649 14.481 -0.5030 -0.0056 0.1260 35047TIP3 H276041 12.123 2.508 14.507 -2.7462 -1.1238 -1.2074 35048TIP3 OH276042 9.847 7.513 14.243 -0.0678 0.6182 -0.2740 35048TIP3 H176043 9.940 7.537 14.252 -0.0894 0.1669 1.4892 35048TIP3 H276044 9.800 7.578 14.296 -0.6048 -0.0322 0.0712 35049TIP3 OH276045 6.843 3.261 0.372 0.2188 0.1860 0.1623 35049TIP3 H176046 6.798 3.335 0.331 1.1297 2.1364 2.4316 35049TIP3 H276047 6.935 3.287 0.373 0.4405 -0.5399 1.8072 35050TIP3 OH276048 11.827 0.327 3.097 -0.7667 -0.6349 -0.2879 35050TIP3 H176049 11.828 0.368 3.011 -0.7915 -0.2735 -0.1211 35050TIP3 H276050 11.912 0.283 3.104 -0.1548 0.5538 0.0649 35051TIP3 OH276051 9.463 10.362 4.142 -0.0464 -0.2383 0.3037 35051TIP3 H176052 9.429 10.434 4.195 -2.0721 -0.2765 -0.8435 35051TIP3 H276053 9.428 10.283 4.183 -1.8956 -0.2539 -1.1734 35052TIP3 OH276054 3.154 0.458 13.405 0.6337 -0.0752 -0.0856 35052TIP3 H176055 3.206 0.469 13.484 -2.5329 1.9126 1.9741 35052TIP3 H276056 3.104 0.378 13.420 -0.3242 0.5612 0.1840 35053TIP3 OH276057 5.237 11.608 4.907 -0.5410 0.2377 0.2224 35053TIP3 H176058 5.225 11.648 4.821 0.5960 1.7495 0.7093 35053TIP3 H276059 5.327 11.631 4.932 -0.6646 -0.6130 1.5865 35054TIP3 OH276060 6.879 2.620 13.517 0.0047 -0.1562 -0.5291 35054TIP3 H176061 6.904 2.624 13.424 -1.7793 -0.0300 -1.0356 35054TIP3 H276062 6.883 2.711 13.546 -0.1384 -0.0985 -0.6866 35055TIP3 OH276063 4.514 6.795 1.423 0.4114 -0.3095 -0.0590 35055TIP3 H176064 4.492 6.883 1.390 0.2698 -0.7428 -1.1510 35055TIP3 H276065 4.603 6.804 1.457 -0.3833 0.7945 1.9076 35056TIP3 OH276066 6.944 9.729 11.334 0.0221 0.2213 0.1654 35056TIP3 H176067 7.030 9.742 11.293 0.1653 0.3291 0.4992 35056TIP3 H276068 6.947 9.780 11.414 0.0409 -0.6353 0.7268 35057TIP3 OH276069 6.628 4.249 1.177 -0.4279 -0.1888 0.5964 35057TIP3 H176070 6.625 4.171 1.122 -1.1159 0.6849 -0.6487 35057TIP3 H276071 6.631 4.215 1.267 -0.6918 -1.6351 0.0821 35058TIP3 OH276072 5.143 1.891 13.302 -0.0818 0.1669 0.2602 35058TIP3 H176073 5.083 1.865 13.232 1.9374 -1.4106 -0.9956 35058TIP3 H276074 5.124 1.983 13.317 -0.5056 0.6210 -2.4929 35059TIP3 OH276075 11.724 2.179 0.739 0.0973 -0.5199 -0.0074 35059TIP3 H176076 11.782 2.250 0.712 0.1622 -0.0193 1.3629 35059TIP3 H276077 11.684 2.210 0.820 -0.7665 -1.5757 -0.0061 35060TIP3 OH276078 11.876 9.747 12.897 -0.2084 -0.0567 -0.0035 35060TIP3 H176079 11.961 9.719 12.864 -1.0672 -1.2455 -1.3126 35060TIP3 H276080 11.843 9.672 12.946 -1.1161 -0.1617 -0.7428 35061TIP3 OH276081 11.785 3.771 10.860 -0.0141 -0.9124 0.4970 35061TIP3 H176082 11.715 3.828 10.828 0.3110 0.4984 2.1381 35061TIP3 H276083 11.797 3.706 10.790 -1.1426 0.3834 -0.9801 35062TIP3 OH276084 5.078 5.228 0.365 0.0993 -0.9011 -0.5154 35062TIP3 H176085 5.104 5.320 0.363 0.6765 -1.0714 -1.0802 35062TIP3 H276086 5.122 5.192 0.442 -1.1622 -0.4173 0.4672 35063TIP3 OH276087 2.980 8.628 10.431 0.2304 0.2197 -0.0280 35063TIP3 H176088 2.913 8.659 10.369 -0.9807 1.7786 1.9566 35063TIP3 H276089 3.036 8.704 10.445 0.2195 0.0269 1.1218 35064TIP3 OH276090 0.697 8.983 1.897 0.4898 0.5183 -0.5282 35064TIP3 H176091 0.655 9.022 1.974 0.9258 -0.2929 0.1355 35064TIP3 H276092 0.658 8.896 1.890 -0.4166 1.0244 -1.9473 35065TIP3 OH276093 2.629 10.938 14.553 -0.4903 0.1147 -0.4410 35065TIP3 H176094 2.693 10.875 14.522 -0.0581 -0.1424 0.9091 35065TIP3 H276095 2.679 11.001 14.605 -0.9696 1.3762 -1.4574 35066TIP3 OH276096 3.319 1.050 12.389 0.3200 0.4947 -0.2989 35066TIP3 H176097 3.390 1.108 12.361 0.8671 -0.5121 -1.0389 35066TIP3 H276098 3.291 1.006 12.309 -0.7220 0.4072 0.0953 35067TIP3 OH276099 3.147 11.557 12.159 0.6941 0.5496 -0.0425 35067TIP3 H176100 3.106 11.490 12.213 3.4957 -1.3672 -0.0900 35067TIP3 H276101 3.114 11.541 12.071 -0.8602 1.1649 0.3900 35068TIP3 OH276102 7.738 10.132 10.970 0.0165 -0.5180 0.2053 35068TIP3 H176103 7.745 10.037 10.975 0.3317 -0.5082 -0.0233 35068TIP3 H276104 7.824 10.161 10.940 0.6874 0.0137 2.4076 35069TIP3 OH276105 3.983 9.723 11.918 0.4240 0.1935 -0.0236 35069TIP3 H176106 4.048 9.781 11.880 0.3151 0.1579 -0.2680 35069TIP3 H276107 4.007 9.716 12.011 1.8955 -1.3327 -0.4850 35070TIP3 OH276108 4.715 0.536 14.963 0.6631 -0.0154 0.4732 35070TIP3 H176109 4.671 0.561 14.882 -0.9469 0.1035 1.3393 35070TIP3 H276110 4.651 0.481 15.009 1.9316 -0.9165 1.2130 35071TIP3 OH276111 4.050 10.134 5.819 -0.1005 0.2181 0.5256 35071TIP3 H176112 4.113 10.206 5.810 -0.4353 0.6934 1.7722 35071TIP3 H276113 3.969 10.176 5.849 -1.1626 -0.3305 -1.3750 35072TIP3 OH276114 3.068 6.405 0.695 -0.1178 -0.8390 0.2527 35072TIP3 H176115 3.048 6.490 0.657 -2.6431 0.1268 3.3573 35072TIP3 H276116 3.154 6.416 0.736 0.3464 -0.3685 -0.8171 35073TIP3 OH276117 0.327 2.443 5.093 0.2595 -0.0409 -0.8015 35073TIP3 H176118 0.294 2.521 5.138 0.2480 -0.9641 0.8749 35073TIP3 H276119 0.419 2.462 5.078 0.4482 0.0253 0.3125 35074TIP3 OH276120 4.599 2.018 0.426 0.0760 0.4588 -0.1260 35074TIP3 H176121 4.669 2.004 0.362 0.9471 1.7173 0.5145 35074TIP3 H276122 4.545 2.087 0.387 1.2692 2.0669 0.9621 35075TIP3 OH276123 4.681 4.238 9.540 -0.2873 -0.3522 -0.1923 35075TIP3 H176124 4.655 4.148 9.562 -1.9994 -0.4604 -2.3090 35075TIP3 H276125 4.732 4.267 9.615 0.7064 -3.2350 0.3852 35076TIP3 OH276126 6.794 8.699 10.057 -0.4609 0.1135 -0.0711 35076TIP3 H176127 6.830 8.749 10.130 0.8546 -0.3994 -0.3281 35076TIP3 H276128 6.825 8.610 10.072 -0.2435 -0.0115 -1.1919 35077TIP3 OH276129 10.537 7.634 13.719 -0.6002 -0.5652 0.1104 35077TIP3 H176130 10.474 7.691 13.763 1.7959 2.9285 -0.4822 35077TIP3 H276131 10.610 7.627 13.781 0.2159 -0.8328 -0.8498 35078TIP3 OH276132 4.929 4.945 15.348 0.0120 -0.1504 -0.6524 35078TIP3 H176133 5.002 4.992 15.390 -1.2171 0.6027 0.7333 35078TIP3 H276134 4.858 5.009 15.345 -1.2562 -1.4790 -0.0669 35079TIP3 OH276135 6.659 1.438 13.882 -0.1454 -0.1320 -0.1424 35079TIP3 H176136 6.740 1.483 13.903 -1.1476 1.6360 0.1190 35079TIP3 H276137 6.640 1.384 13.959 0.1038 0.4766 0.3515 35080TIP3 OH276138 2.067 3.887 14.593 0.0093 -0.1999 0.0209 35080TIP3 H176139 2.071 3.976 14.625 -0.6557 0.0121 -0.4574 35080TIP3 H276140 2.017 3.893 14.512 0.7969 -0.8636 -0.5351 35081TIP3 OH276141 0.657 3.557 3.589 -0.3040 -0.1209 0.6239 35081TIP3 H176142 0.629 3.479 3.637 -1.2845 -0.9043 -1.1371 35081TIP3 H276143 0.697 3.523 3.509 -0.1304 1.1693 0.1425 35082TIP3 OH276144 3.425 10.600 11.788 0.3428 -0.4654 -0.1818 35082TIP3 H176145 3.406 10.689 11.818 0.2355 -0.4163 -0.3985 35082TIP3 H276146 3.454 10.554 11.867 -0.7276 -0.5590 0.1736 35083TIP3 OH276147 0.891 6.600 12.848 0.3851 -0.4203 0.0856 35083TIP3 H176148 0.825 6.631 12.910 0.3670 -0.4533 0.0824 35083TIP3 H276149 0.958 6.668 12.848 -0.0205 -0.0049 -0.5002 35084TIP3 OH276150 9.432 0.372 10.101 -0.0382 -0.2566 -0.0090 35084TIP3 H176151 9.430 0.283 10.137 0.0705 0.0405 0.7594 35084TIP3 H276152 9.427 0.360 10.006 -0.3288 -1.0685 0.1015 35085TIP3 OH276153 10.344 5.501 11.798 -0.3644 -0.4340 0.2127 35085TIP3 H176154 10.366 5.409 11.816 -0.9534 -0.4717 0.7583 35085TIP3 H276155 10.291 5.497 11.718 0.0367 -0.5204 -0.0494 35086TIP3 OH276156 2.166 6.886 14.209 -0.1629 -0.1741 0.1613 35086TIP3 H176157 2.214 6.832 14.147 1.7515 1.4694 0.0962 35086TIP3 H276158 2.232 6.946 14.245 -2.0508 1.8320 0.5256 35087TIP3 OH276159 3.380 11.557 12.564 -0.6607 0.4279 -0.1033 35087TIP3 H176160 3.476 11.556 12.560 -0.6655 0.8756 -0.4664 35087TIP3 H276161 3.353 11.528 12.477 -0.8534 0.6184 -0.1075 35088TIP3 OH276162 0.922 4.052 5.339 0.0659 -0.0567 -0.0463 35088TIP3 H176163 0.851 3.996 5.370 0.4742 -0.6536 -0.1918 35088TIP3 H276164 0.950 4.013 5.256 -0.1385 0.7788 -0.5201 35089TIP3 OH276165 0.608 9.280 5.416 -0.1887 0.4205 0.2438 35089TIP3 H176166 0.538 9.231 5.372 -0.8025 1.4581 0.0388 35089TIP3 H276167 0.621 9.233 5.499 0.6664 -1.2845 -0.7914 35090TIP3 OH276168 10.812 3.096 0.675 0.1466 -0.7659 0.3530 35090TIP3 H176169 10.838 3.004 0.670 -2.3900 -1.4949 -1.8406 35090TIP3 H276170 10.871 3.141 0.615 0.1168 -1.3129 -0.0905 35091TIP3 OH276171 10.213 8.947 10.526 0.4090 -0.1777 -0.3863 35091TIP3 H176172 10.140 8.974 10.471 -0.2545 0.1777 0.6499 35091TIP3 H276173 10.217 8.852 10.514 -0.5666 -0.2755 -0.0515 35092TIP3 OH276174 6.088 12.123 9.190 -0.5483 0.0919 -0.0494 35092TIP3 H176175 6.079 12.029 9.173 -1.9386 -0.0206 1.0556 35092TIP3 H276176 6.046 0.041 9.115 -0.4611 -0.2010 -0.2611 35093TIP3 OH276177 9.974 6.890 2.569 -0.1898 0.4389 0.7099 35093TIP3 H176178 9.892 6.843 2.556 -1.4915 2.6696 0.1790 35093TIP3 H276179 10.032 6.827 2.611 -2.3879 -1.0279 1.7277 35094TIP3 OH276180 11.251 6.721 10.396 -0.6937 0.3889 -0.3195 35094TIP3 H176181 11.304 6.723 10.475 0.1081 1.5566 -0.8595 35094TIP3 H276182 11.314 6.723 10.324 -1.4292 0.3902 -0.9853 35095TIP3 OH276183 11.810 1.808 4.368 -0.1172 -0.2029 -0.0920 35095TIP3 H176184 11.765 1.872 4.424 -0.2664 -1.7798 1.6999 35095TIP3 H276185 11.758 1.728 4.378 0.8307 -0.9705 -1.1914 35096TIP3 OH276186 6.501 8.482 3.103 0.5398 -0.2259 0.2178 35096TIP3 H176187 6.417 8.487 3.149 0.1329 0.9300 -0.6229 35096TIP3 H276188 6.565 8.512 3.167 -0.0079 1.2462 0.1031 35097TIP3 OH276189 10.139 5.505 5.326 -0.0037 -0.6987 -0.4371 35097TIP3 H176190 10.207 5.449 5.364 0.2291 -1.0602 -1.3696 35097TIP3 H276191 10.065 5.446 5.311 -0.0856 -0.5597 -0.5793 35098TIP3 OH276192 10.990 6.306 0.815 -0.7607 0.4130 0.8117 35098TIP3 H176193 10.925 6.275 0.752 0.6475 2.3620 -1.8101 35098TIP3 H276194 10.976 6.400 0.822 2.1507 1.0822 -0.5295 35099TIP3 OH276195 11.205 4.655 13.438 -0.0702 -0.3885 0.0658 35099TIP3 H176196 11.230 4.626 13.525 1.1969 0.9983 0.2081 35099TIP3 H276197 11.240 4.589 13.379 -0.0632 -0.8162 0.5436 35100TIP3 OH276198 5.809 0.552 12.108 -0.0621 -0.4000 0.1372 35100TIP3 H176199 5.806 0.575 12.200 0.2829 0.5194 -0.0757 35100TIP3 H276200 5.900 0.525 12.092 0.3004 1.0000 -0.2856 35101TIP3 OH276201 0.442 6.354 13.446 0.1009 -0.6026 0.2503 35101TIP3 H176202 0.522 6.393 13.481 -0.4721 0.8135 0.0696 35101TIP3 H276203 0.456 6.260 13.452 1.6757 -0.3798 0.4367 35102TIP3 OH276204 2.848 7.022 1.420 0.2486 -0.1612 0.1558 35102TIP3 H176205 2.877 7.011 1.329 0.2527 0.9554 0.0043 35102TIP3 H276206 2.897 6.956 1.469 -0.8861 -1.8144 -0.8532 35103TIP3 OH276207 8.878 8.377 11.825 -0.7361 0.5424 -0.7118 35103TIP3 H176208 8.801 8.323 11.805 0.5083 -2.0382 0.9890 35103TIP3 H276209 8.852 8.430 11.901 -1.3374 0.9813 -1.2069 35104TIP3 OH276210 4.964 4.157 14.489 -0.1614 0.0750 0.0529 35104TIP3 H176211 4.967 4.210 14.568 -0.0832 0.9425 -0.5232 35104TIP3 H276212 4.950 4.067 14.521 -1.9556 0.6272 0.9703 35105TIP3 OH276213 11.599 6.565 11.388 -0.3913 -0.0705 0.2652 35105TIP3 H176214 11.671 6.565 11.325 -0.7338 -2.0997 -0.1926 35105TIP3 H276215 11.643 6.569 11.474 0.1557 0.5459 -0.0281 35106TIP3 OH276216 3.670 1.972 10.520 -0.0854 0.1930 0.1405 35106TIP3 H176217 3.647 2.058 10.556 -2.6166 -0.5310 0.4827 35106TIP3 H276218 3.762 1.980 10.495 0.5863 2.0738 2.8058 35107TIP3 OH276219 10.889 6.746 13.213 -0.2471 -1.1954 0.4042 35107TIP3 H176220 10.936 6.813 13.163 0.7677 -0.9615 1.6308 35107TIP3 H276221 10.796 6.767 13.201 0.0462 1.3743 1.9544 35108TIP3 OH276222 1.332 10.061 2.689 -0.2684 0.3320 -0.1383 35108TIP3 H176223 1.295 10.073 2.777 -1.6010 0.8158 -0.7400 35108TIP3 H276224 1.359 10.148 2.661 -1.6334 0.5155 -0.9553 35109TIP3 OH276225 3.016 8.935 2.254 -0.6772 -0.5754 -0.3249 35109TIP3 H176226 2.934 8.980 2.237 -1.7835 -1.9875 0.9846 35109TIP3 H276227 3.000 8.845 2.226 0.4557 -0.8483 -0.1467 35110TIP3 OH276228 9.567 0.675 12.985 0.1306 -0.7161 -0.2965 35110TIP3 H176229 9.517 0.688 12.904 -1.0841 1.9506 0.7415 35110TIP3 H276230 9.551 0.584 13.010 -1.2094 -0.9738 -1.9284 35111TIP3 OH276231 11.930 8.357 1.426 0.4115 0.2750 -0.2137 35111TIP3 H176232 11.893 8.383 1.342 -1.1987 -0.7840 0.1284 35111TIP3 H276233 11.961 8.267 1.412 -1.8932 -0.7898 0.8234 35112TIP3 OH276234 2.984 8.391 0.844 0.0729 -0.6809 0.1652 35112TIP3 H176235 2.961 8.312 0.794 2.3539 -0.6733 -1.0390 35112TIP3 H276236 3.037 8.358 0.917 -1.1274 -0.4514 1.1681 35113TIP3 OH276237 5.665 12.062 9.729 -0.0927 0.8165 0.1225 35113TIP3 H176238 5.743 12.084 9.780 -0.1361 0.1364 0.4829 35113TIP3 H276239 5.699 12.041 9.642 0.1637 0.2355 0.3565 35114TIP3 OH276240 6.066 5.379 12.042 0.6075 0.3169 0.1224 35114TIP3 H176241 6.077 5.308 11.979 0.5336 0.0236 0.4318 35114TIP3 H276242 6.142 5.371 12.101 0.1998 0.0142 0.6140 35115TIP3 OH276243 7.692 0.664 15.111 -0.1243 -0.4971 -0.2301 35115TIP3 H176244 7.607 0.707 15.118 0.5283 0.7696 0.2038 35115TIP3 H276245 7.690 0.620 15.026 -1.1461 -0.3513 -0.2919 35116TIP3 OH276246 5.538 0.421 1.335 0.1364 0.2463 0.2246 35116TIP3 H176247 5.626 0.398 1.367 0.1102 -1.1516 -0.6408 35116TIP3 H276248 5.555 0.485 1.266 0.5630 -0.7551 -0.6200 35117TIP3 OH276249 6.947 9.918 4.619 0.0240 -0.5769 -0.0055 35117TIP3 H176250 7.011 9.986 4.605 0.0137 -0.7203 -0.7869 35117TIP3 H276251 6.935 9.877 4.533 1.0164 -2.4385 0.6771 35118TIP3 OH276252 6.224 2.977 2.674 -0.0491 0.1152 -0.5905 35118TIP3 H176253 6.177 3.013 2.750 -2.5939 0.4274 -2.1933 35118TIP3 H276254 6.262 2.895 2.707 -1.3385 0.0763 0.9558 35119TIP3 OH276255 4.485 4.695 14.206 -0.1496 -0.1341 0.0855 35119TIP3 H176256 4.416 4.750 14.243 0.2578 -0.5033 1.4498 35119TIP3 H276257 4.514 4.640 14.279 2.4820 0.9028 -0.0642 35120TIP3 OH276258 7.266 0.270 9.985 -0.0706 -0.2593 0.0469 35120TIP3 H176259 7.279 0.256 10.079 -1.3587 -0.5122 0.2099 35120TIP3 H276260 7.328 0.211 9.943 0.9694 0.3206 0.7243 35121TIP3 OH276261 7.265 11.423 13.455 0.1838 -0.0110 0.0736 35121TIP3 H176262 7.212 11.354 13.415 -1.5996 1.5610 -0.4237 35121TIP3 H276263 7.267 11.401 13.548 0.0911 -1.0088 -0.1511 35122TIP3 OH276264 6.443 5.541 3.066 0.0413 0.6425 -0.0336 35122TIP3 H176265 6.520 5.512 3.115 -0.7300 -1.6465 -0.0605 35122TIP3 H276266 6.456 5.634 3.053 2.0539 0.5938 1.3109 35123TIP3 OH276267 4.674 9.354 5.005 -0.0996 0.2361 -0.5092 35123TIP3 H176268 4.716 9.339 4.920 0.5776 -0.4415 -0.0695 35123TIP3 H276269 4.721 9.429 5.041 1.0418 -0.7510 0.1452 35124TIP3 OH276270 6.319 9.405 3.728 -0.3840 0.4745 0.8031 35124TIP3 H176271 6.271 9.363 3.657 -0.5606 0.7113 0.7817 35124TIP3 H276272 6.410 9.407 3.698 -0.5848 1.3530 0.2003 35125TIP3 OH276273 8.605 9.000 9.184 0.4058 -0.6962 0.1263 35125TIP3 H176274 8.701 9.003 9.183 0.4056 0.5857 1.0999 35125TIP3 H276275 8.579 9.070 9.124 0.0961 -0.1621 0.8765 35126TIP3 OH276276 10.545 2.414 1.984 0.0026 -0.0472 0.1153 35126TIP3 H176277 10.510 2.359 1.914 -0.7172 0.8052 -0.2111 35126TIP3 H276278 10.515 2.503 1.962 -0.0333 0.2664 1.3698 35127TIP3 OH276279 10.656 5.000 13.397 0.5578 0.7525 0.0469 35127TIP3 H176280 10.594 4.975 13.465 -0.3598 -0.1188 -1.0729 35127TIP3 H276281 10.673 4.920 13.349 1.4644 1.2799 -0.5392 35128TIP3 OH276282 10.860 0.196 9.679 -0.0669 -0.3052 0.0562 35128TIP3 H176283 10.938 0.204 9.624 -0.9516 -0.6055 -1.2957 35128TIP3 H276284 10.789 0.180 9.617 -1.6043 2.1950 1.0023 35129TIP3 OH276285 9.412 5.763 15.407 -0.5517 -0.4041 -0.8881 35129TIP3 H176286 9.379 5.742 0.034 -0.4385 1.1024 -0.4565 35129TIP3 H276287 9.370 5.847 15.386 0.6207 0.0110 -1.6261 35130TIP3 OH276288 1.129 10.398 11.753 0.0825 0.7327 0.2640 35130TIP3 H176289 1.080 10.387 11.671 0.5048 -1.3412 0.2423 35130TIP3 H276290 1.180 10.479 11.740 -1.6623 1.7644 -0.5413 35131TIP3 OH276291 1.759 0.201 11.280 -0.7081 0.6720 0.0084 35131TIP3 H176292 1.849 0.168 11.273 -1.3248 -1.2345 0.5308 35131TIP3 H276293 1.723 0.188 11.192 -1.0854 -0.5010 0.3274 35132TIP3 OH276294 12.072 6.911 4.487 -0.0192 0.0448 0.0010 35132TIP3 H176295 0.015 6.863 4.535 -2.0784 -1.0253 1.9427 35132TIP3 H276296 12.066 6.866 4.402 -0.0777 -1.5360 0.8073 35133TIP3 OH276297 0.442 10.173 8.999 -0.2312 -0.1369 -0.4460 35133TIP3 H176298 0.512 10.163 9.064 -0.9882 0.4392 0.5030 35133TIP3 H276299 0.413 10.083 8.981 0.6672 -0.3703 -0.7598 35134TIP3 OH276300 3.921 3.093 0.240 0.1027 -0.3920 0.3714 35134TIP3 H176301 3.838 3.079 0.285 0.1528 0.0765 0.6222 35134TIP3 H276302 3.942 3.185 0.257 1.5574 -0.9352 1.8286 35135TIP3 OH276303 8.806 3.872 4.061 -0.4928 0.2811 -0.2691 35135TIP3 H176304 8.840 3.885 3.972 -0.9959 -1.9426 -0.8630 35135TIP3 H276305 8.846 3.789 4.088 -1.3785 0.2785 1.0701 35136TIP3 OH276306 0.117 10.233 11.982 -0.0752 0.0393 0.4018 35136TIP3 H176307 0.037 10.218 12.032 0.4069 0.4981 1.3367 35136TIP3 H276308 0.183 10.179 12.025 0.1015 -0.4601 -0.4609 35137TIP3 OH276309 2.325 5.660 0.357 0.0068 0.1693 0.4812 35137TIP3 H176310 2.275 5.607 0.295 -0.8269 0.2863 1.0377 35137TIP3 H276311 2.281 5.647 0.441 0.9186 0.2759 0.9926 35138TIP3 OH276312 11.830 5.767 11.123 0.1274 -0.9956 -0.3364 35138TIP3 H176313 11.872 5.799 11.043 1.1239 0.8207 0.8416 35138TIP3 H276314 11.751 5.820 11.131 0.4943 -0.5249 0.3192 35139TIP3 OH276315 9.043 5.384 0.615 -0.2237 -0.0002 -0.0335 35139TIP3 H176316 9.063 5.477 0.605 -0.2044 -0.1351 -1.4990 35139TIP3 H276317 8.965 5.382 0.670 0.3526 0.8216 0.8456 35140TIP3 OH276318 1.577 2.831 2.065 0.5072 0.3674 0.0183 35140TIP3 H176319 1.509 2.846 2.000 1.1489 0.8214 -0.5617 35140TIP3 H276320 1.548 2.753 2.113 0.3768 -0.4332 -1.2928 35141TIP3 OH276321 10.085 10.996 1.975 1.0889 0.3583 -0.4781 35141TIP3 H176322 10.030 11.070 2.002 1.6052 0.5893 -0.0311 35141TIP3 H276323 10.112 11.017 1.886 0.4999 0.2710 -0.6782 35142TIP3 OH276324 8.395 10.903 14.713 0.7779 -0.4753 -0.6621 35142TIP3 H176325 8.336 10.942 14.778 0.0804 0.6305 -1.9250 35142TIP3 H276326 8.403 10.811 14.741 -1.3407 -0.6019 -0.3070 35143TIP3 OH276327 11.158 11.273 12.921 0.6046 0.1735 -0.6075 35143TIP3 H176328 11.082 11.331 12.912 -0.8340 -0.9361 2.8661 35143TIP3 H276329 11.127 11.187 12.894 1.1547 0.0300 -0.7993 35144TIP3 OH276330 8.673 9.343 3.698 0.2302 -0.2186 0.2037 35144TIP3 H176331 8.586 9.316 3.727 1.3710 -1.9125 2.3091 35144TIP3 H276332 8.661 9.365 3.606 -2.4868 0.0085 0.5226 35145TIP3 OH276333 5.568 1.579 3.241 -0.0366 -0.3596 0.5078 35145TIP3 H176334 5.646 1.601 3.189 -0.6074 -0.1692 -0.2909 35145TIP3 H276335 5.497 1.579 3.177 -0.3187 -3.0563 0.7413 35146TIP3 OH276336 11.684 10.648 0.418 -0.8920 -0.1722 0.5572 35146TIP3 H176337 11.775 10.624 0.403 -0.8700 0.4585 -0.4064 35146TIP3 H276338 11.635 10.567 0.402 -0.6855 0.0098 -1.1163 35147TIP3 OH276339 5.685 9.929 15.075 -0.0753 0.1906 0.3708 35147TIP3 H176340 5.679 9.976 15.157 -3.4381 -1.6757 1.3509 35147TIP3 H276341 5.604 9.948 15.029 0.4234 -1.1420 -1.1856 35148TIP3 OH276342 11.235 7.364 5.228 0.6584 -0.0509 -0.1143 35148TIP3 H176343 11.234 7.303 5.301 -2.5128 -0.1512 -0.0958 35148TIP3 H276344 11.231 7.308 5.150 -1.5311 0.0336 -0.1177 35149TIP3 OH276345 2.721 6.059 13.779 -0.8521 -0.3932 0.2584 35149TIP3 H176346 2.713 6.151 13.752 -2.7800 -0.8627 -0.9109 35149TIP3 H276347 2.796 6.059 13.839 1.0244 1.4272 -1.8849 35150TIP3 OH276348 4.925 3.832 14.284 0.5725 -0.2569 0.1937 35150TIP3 H176349 4.967 3.772 14.346 -1.2875 -0.0591 1.7466 35150TIP3 H276350 4.854 3.873 14.334 -1.0324 -0.0674 -2.0727 35151TIP3 OH276351 0.877 8.904 4.035 0.6379 -0.0190 -0.4181 35151TIP3 H176352 0.793 8.859 4.048 0.6743 -0.3894 -1.4238 35151TIP3 H276353 0.915 8.909 4.123 -1.6173 2.5410 0.5923 35152TIP3 OH276354 8.055 4.002 4.701 -0.5530 0.0899 0.4666 35152TIP3 H176355 8.016 3.915 4.711 0.0237 -0.1522 0.6251 35152TIP3 H276356 8.135 3.987 4.651 0.8745 0.1505 2.6157 35153TIP3 OH276357 2.283 3.090 5.062 -0.2350 0.1120 0.3025 35153TIP3 H176358 2.323 3.055 4.982 -1.1603 0.7416 -0.4573 35153TIP3 H276359 2.329 3.045 5.133 1.5360 0.5038 -0.5223 35154TIP3 OH276360 11.832 10.295 3.281 -0.3412 -0.1217 -0.2146 35154TIP3 H176361 11.851 10.356 3.353 1.0009 -1.6030 0.7470 35154TIP3 H276362 11.762 10.338 3.231 -0.4298 1.5319 1.2368 35155TIP3 OH276363 11.828 2.217 9.167 -0.5326 -0.1026 0.2328 35155TIP3 H176364 11.808 2.299 9.121 -1.2825 -0.1756 0.4148 35155TIP3 H276365 11.921 2.202 9.150 -0.5908 0.3408 -0.5181 35156TIP3 OH276366 6.573 2.580 0.156 -0.0351 0.0507 -0.6513 35156TIP3 H176367 6.523 2.662 0.158 0.1152 0.1589 -1.1921 35156TIP3 H276368 6.574 2.550 0.247 -2.6709 -0.9083 -0.8437 35157TIP3 OH276369 11.122 1.766 13.771 -0.1217 -0.2240 -0.2868 35157TIP3 H176370 11.053 1.774 13.837 -1.2000 -0.0058 -1.4102 35157TIP3 H276371 11.076 1.748 13.689 1.2266 -1.1360 -0.8894 35158TIP3 OH276372 3.908 5.603 15.449 0.3544 -1.3048 0.6408 35158TIP3 H176373 3.996 5.571 15.432 0.2774 -1.2073 0.0198 35158TIP3 H276374 3.905 5.615 0.083 1.9414 1.2953 0.4704 35159TIP3 OH276375 7.107 0.844 13.505 0.3614 -0.5511 -0.3265 35159TIP3 H176376 7.025 0.879 13.468 -0.2280 -1.1923 0.3296 35159TIP3 H276377 7.148 0.920 13.547 -0.2480 -0.3481 -0.0664 35160TIP3 OH276378 2.391 5.820 12.675 0.0314 0.3712 -0.4396 35160TIP3 H176379 2.368 5.908 12.703 0.2825 0.0306 0.8907 35160TIP3 H276380 2.487 5.819 12.675 0.0524 0.4860 -1.7640 35161TIP3 OH276381 4.074 9.136 2.285 1.0303 0.0346 0.0975 35161TIP3 H176382 3.983 9.161 2.270 1.4257 1.4655 -0.0548 35161TIP3 H276383 4.112 9.129 2.198 1.9167 2.9079 0.1460 35162TIP3 OH276384 0.703 9.449 10.517 0.3792 0.3503 0.2579 35162TIP3 H176385 0.728 9.357 10.518 0.3433 0.3464 0.6084 35162TIP3 H276386 0.784 9.496 10.496 0.2602 0.1948 -0.5879 35163TIP3 OH276387 9.929 5.135 13.083 0.3747 0.2177 -0.1173 35163TIP3 H176388 9.890 5.158 12.999 -1.7668 -1.2199 0.4149 35163TIP3 H276389 9.924 5.216 13.134 -2.9015 -0.0671 0.2322 35164TIP3 OH276390 7.714 7.003 7.662 -0.1495 0.1071 0.3194 35164TIP3 H176391 7.720 7.093 7.692 -1.0064 0.4102 -0.3880 35164TIP3 H276392 7.677 7.009 7.574 -3.5230 -1.1133 1.4818 35165TIP3 OH276393 0.635 5.060 10.766 -0.5686 0.2232 -0.4372 35165TIP3 H176394 0.634 4.965 10.775 -0.4049 0.0781 -1.8367 35165TIP3 H276395 0.543 5.086 10.773 -0.7574 -0.1759 -1.3797 35166TIP3 OH276396 11.853 9.682 5.039 0.5036 0.6401 0.3765 35166TIP3 H176397 11.844 9.647 4.950 -1.1150 2.5095 -0.2704 35166TIP3 H276398 11.938 9.725 5.039 1.3805 -0.9861 0.3933 35167TIP3 OH276399 7.775 9.164 12.669 0.4465 0.1554 -0.2657 35167TIP3 H176400 7.680 9.165 12.654 0.5927 -1.9034 -1.8649 35167TIP3 H276401 7.797 9.071 12.675 2.4565 0.5735 -0.4532 35168TIP3 OH276402 1.901 1.394 3.533 -0.0619 -0.4864 -0.2241 35168TIP3 H176403 1.967 1.351 3.477 1.2495 -1.8380 2.1684 35168TIP3 H276404 1.945 1.472 3.566 -0.4028 -0.3177 -0.1646 35169TIP3 OH276405 1.756 11.294 11.004 -0.4292 0.0332 -0.3934 35169TIP3 H176406 1.796 11.212 10.972 -0.0361 -0.8727 2.1941 35169TIP3 H276407 1.666 11.270 11.025 -0.0718 -0.0088 1.2002 35170TIP3 OH276408 10.125 10.941 12.938 -0.1509 0.0687 -0.3521 35170TIP3 H176409 10.077 10.880 12.882 -0.4448 0.4545 -0.5250 35170TIP3 H276410 10.059 11.004 12.968 0.2659 0.7019 -0.7243 35171TIP3 OH276411 9.329 1.374 3.848 0.2956 -0.1770 -0.0500 35171TIP3 H176412 9.271 1.448 3.836 0.4509 0.2414 1.6382 35171TIP3 H276413 9.299 1.332 3.928 1.8035 -0.4207 0.4135 35172TIP3 OH276414 0.053 9.165 5.337 0.1800 -0.0580 -0.1144 35172TIP3 H176415 12.088 9.202 5.343 -0.3357 -1.2872 0.0175 35172TIP3 H276416 0.039 9.075 5.309 1.5084 0.3366 -2.3019 35173TIP3 OH276417 4.657 3.126 10.646 0.4324 0.4832 -0.2602 35173TIP3 H176418 4.698 3.143 10.731 1.1018 1.0171 -0.6805 35173TIP3 H276419 4.665 3.209 10.599 1.5476 -0.2647 -1.4547 35174TIP3 OH276420 9.976 0.784 4.511 -0.5886 -0.1640 -0.2237 35174TIP3 H176421 10.024 0.838 4.449 2.1283 -3.2982 -1.1101 35174TIP3 H276422 9.937 0.715 4.458 -1.4570 -0.7826 1.1579 35175TIP3 OH276423 6.795 4.618 14.939 -0.3245 0.0348 -0.0791 35175TIP3 H176424 6.830 4.676 15.007 -0.1382 -0.5996 0.3719 35175TIP3 H276425 6.865 4.612 14.874 -0.4607 0.5531 -0.2771 35176TIP3 OH276426 7.139 2.957 2.363 0.3960 0.1733 -0.0995 35176TIP3 H176427 7.166 3.045 2.388 1.6907 0.2116 -1.4675 35176TIP3 H276428 7.187 2.939 2.282 -2.6697 -0.3528 -1.9758 35177TIP3 OH276429 0.057 8.451 0.008 0.1081 0.2481 -0.2419 35177TIP3 H176430 0.134 8.413 15.426 1.5712 1.2479 1.3652 35177TIP3 H276431 0.001 8.481 15.397 1.6611 0.3520 -1.4504 35178TIP3 OH276432 1.683 7.372 0.369 -0.4116 0.1882 0.5883 35178TIP3 H176433 1.593 7.402 0.378 -0.8697 -1.3079 1.2287 35178TIP3 H276434 1.715 7.363 0.459 -0.9086 -2.8721 0.5660 35179TIP3 OH276435 10.092 5.129 10.325 -0.0421 -0.0561 -0.1376 35179TIP3 H176436 10.138 5.178 10.257 -2.3982 0.4123 -1.4733 35179TIP3 H276437 10.049 5.057 10.279 -1.1067 -0.1543 0.9482 35180TIP3 OH276438 4.878 11.688 9.970 0.4513 -0.1070 0.0756 35180TIP3 H176439 4.830 11.650 9.898 0.6964 -0.1041 -0.0901 35180TIP3 H276440 4.860 11.782 9.964 0.1533 -0.1535 0.2568 35181TIP3 OH276441 7.300 8.830 13.503 0.1048 -0.0387 0.5813 35181TIP3 H176442 7.216 8.869 13.478 -0.0492 0.0145 1.1575 35181TIP3 H276443 7.364 8.870 13.445 -0.2396 0.0835 0.2822 35182TIP3 OH276444 5.012 11.948 13.929 0.4508 0.6744 0.7607 35182TIP3 H176445 5.073 12.022 13.938 1.3370 -0.0722 1.0945 35182TIP3 H276446 4.973 11.939 14.016 1.2982 -0.0339 1.0855 35183TIP3 OH276447 2.905 0.978 3.243 -0.1465 1.1388 -0.1117 35183TIP3 H176448 2.946 1.029 3.174 0.8520 -0.2606 -0.6006 35183TIP3 H276449 2.866 0.903 3.198 0.2603 0.3645 0.7835 35184TIP3 OH276450 1.467 11.733 10.263 0.3852 -0.6400 -0.0832 35184TIP3 H176451 1.479 11.827 10.253 1.4219 -0.5763 1.3599 35184TIP3 H276452 1.393 11.712 10.207 -0.2081 1.1196 -0.0266 35185TIP3 OH276453 5.639 3.948 3.408 -0.2271 -0.4986 0.0836 35185TIP3 H176454 5.639 3.896 3.489 -1.6467 -0.6469 0.0169 35185TIP3 H276455 5.689 3.895 3.346 0.2689 -0.7171 0.6529 35186TIP3 OH276456 10.137 11.445 12.557 -0.0286 0.0240 -0.1423 35186TIP3 H176457 10.107 11.357 12.576 0.2603 0.3258 1.9737 35186TIP3 H276458 10.226 11.448 12.590 -0.1222 1.1837 0.0459 35187TIP3 OH276459 9.623 12.066 3.872 -0.3586 0.3774 -0.2063 35187TIP3 H176460 9.704 12.097 3.911 -1.0243 2.0617 -0.0535 35187TIP3 H276461 9.648 12.033 3.786 0.6090 -0.0581 0.2267 35188TIP3 OH276462 6.426 2.441 3.616 -0.0510 -0.0945 -0.4386 35188TIP3 H176463 6.431 2.438 3.520 1.4739 -1.2388 -0.3590 35188TIP3 H276464 6.461 2.526 3.640 2.5226 -0.9597 -0.8167 35189TIP3 OH276465 5.632 0.671 15.066 0.2413 0.1051 -0.4744 35189TIP3 H176466 5.725 0.686 15.083 -0.3247 2.5125 1.0065 35189TIP3 H276467 5.589 0.693 15.149 -1.7462 0.4027 -1.5353 35190TIP3 OH276468 1.794 7.051 4.477 -0.9714 -1.2542 -0.0668 35190TIP3 H176469 1.784 7.071 4.570 -0.4418 0.6098 -0.3558 35190TIP3 H276470 1.883 7.078 4.457 -1.8316 0.6712 -1.6006 35191TIP3 OH276471 4.470 1.637 14.623 0.3558 -0.0745 1.0405 35191TIP3 H176472 4.489 1.658 14.532 1.2042 0.4204 1.3271 35191TIP3 H276473 4.377 1.657 14.633 0.5415 1.0639 0.6134 35192TIP3 OH276474 2.514 3.794 12.687 0.8627 -0.1749 0.2014 35192TIP3 H176475 2.583 3.849 12.724 0.8968 0.6954 -1.0787 35192TIP3 H276476 2.437 3.852 12.686 1.0713 0.1211 -1.8014 35193TIP3 OH276477 11.829 7.594 13.016 -0.1659 -0.5673 0.1402 35193TIP3 H176478 11.816 7.531 12.945 -0.7715 -1.4960 1.0536 35193TIP3 H276479 11.749 7.648 13.014 0.0647 -0.2388 -0.2310 35194TIP3 OH276480 4.578 2.000 2.024 -0.2352 0.1707 0.9900 35194TIP3 H176481 4.500 1.945 2.023 1.1677 -1.9410 0.7613 35194TIP3 H276482 4.639 1.954 2.081 0.7561 1.9260 1.4095 35195TIP3 OH276483 5.950 10.367 2.389 0.0100 0.1872 -0.2306 35195TIP3 H176484 5.986 10.298 2.333 -0.2944 1.0235 -1.4917 35195TIP3 H276485 5.928 10.323 2.471 3.3328 -0.5264 0.4363 35196TIP3 OH276486 1.595 10.581 2.377 0.0956 -0.7434 0.6749 35196TIP3 H176487 1.534 10.533 2.432 -0.2199 -1.2187 -0.0699 35196TIP3 H276488 1.542 10.652 2.339 0.1349 -0.8435 0.4314 35197TIP3 OH276489 1.758 0.569 3.853 -0.2018 0.0731 -0.1540 35197TIP3 H176490 1.786 0.660 3.856 -0.3019 0.0697 1.3126 35197TIP3 H276491 1.672 0.572 3.810 0.1275 0.5724 -0.7892 35198TIP3 OH276492 2.901 6.380 0.923 0.0370 -0.0497 1.0580 35198TIP3 H176493 2.919 6.459 0.975 -0.7368 1.9536 -1.5211 35198TIP3 H276494 2.966 6.382 0.853 -1.4968 -0.3201 -0.4341 35199TIP3 OH276495 10.002 10.192 13.225 0.5182 -0.0632 0.1142 35199TIP3 H176496 9.967 10.180 13.137 -0.8933 -2.3690 0.9127 35199TIP3 H276497 10.047 10.110 13.245 2.2088 1.0151 0.9754 35200TIP3 OH276498 9.746 3.431 3.449 0.3904 -0.6653 0.4548 35200TIP3 H176499 9.820 3.371 3.464 1.0945 -0.1329 -0.7859 35200TIP3 H276500 9.770 3.511 3.495 0.4611 -0.5721 0.2517 35201TIP3 OH276501 6.962 9.563 10.704 0.1706 -0.1072 0.2823 35201TIP3 H176502 6.907 9.558 10.782 -0.2238 -0.8034 -0.0267 35201TIP3 H276503 6.901 9.549 10.631 0.2866 1.9504 -0.2673 35202TIP3 OH276504 1.703 11.611 0.708 0.4929 0.5298 -0.2748 35202TIP3 H176505 1.709 11.625 0.802 1.1846 0.4130 -0.2980 35202TIP3 H276506 1.771 11.547 0.688 -0.3303 -0.2551 -0.7001 35203TIP3 OH276507 10.776 2.816 1.689 -0.3914 -0.6397 0.3307 35203TIP3 H176508 10.851 2.796 1.745 -1.2543 -2.9026 0.7943 35203TIP3 H276509 10.803 2.787 1.601 -0.5323 -1.0003 0.4040 35204TIP3 OH276510 0.243 11.328 1.825 -0.3447 0.0642 0.0733 35204TIP3 H176511 0.180 11.350 1.756 1.4454 -0.3330 -1.7809 35204TIP3 H276512 0.304 11.268 1.783 0.8949 -0.0833 1.9946 35205TIP3 OH276513 0.481 10.258 13.588 -0.0114 -0.2015 -0.4565 35205TIP3 H176514 0.407 10.198 13.588 -0.6782 0.5807 0.6633 35205TIP3 H276515 0.492 10.281 13.495 -0.9571 -0.5827 -0.6833 35206TIP3 OH276516 4.273 2.498 10.405 -0.6635 -0.2910 -0.0179 35206TIP3 H176517 4.278 2.590 10.381 1.5614 -0.8573 -2.1827 35206TIP3 H276518 4.334 2.489 10.478 -0.3089 -0.1378 -0.2872 35207TIP3 OH276519 1.118 12.023 12.584 -0.1859 -0.3347 0.1433 35207TIP3 H176520 1.097 12.105 12.629 -0.0916 0.9675 -2.0297 35207TIP3 H276521 1.088 11.954 12.643 -2.7306 1.3129 0.9198 35208TIP3 OH276522 5.024 3.299 9.784 0.0002 -0.4065 -0.1553 35208TIP3 H176523 4.953 3.257 9.735 -1.5026 -0.8327 2.2240 35208TIP3 H276524 5.102 3.284 9.731 -1.6443 0.1877 -2.9697 35209TIP3 OH276525 0.385 7.795 10.264 -0.6279 0.2256 -0.2765 35209TIP3 H176526 0.443 7.870 10.269 1.0457 -1.0303 0.1842 35209TIP3 H276527 0.352 7.783 10.354 1.3458 -1.2104 0.3206 35210TIP3 OH276528 0.166 3.115 3.212 0.2818 0.5515 -0.4497 35210TIP3 H176529 0.126 3.037 3.251 -0.1112 -0.1187 -2.0759 35210TIP3 H276530 0.114 3.188 3.244 -1.8947 -0.2300 -1.9294 35211TIP3 OH276531 5.941 6.185 4.216 -0.3643 -0.3548 0.3820 35211TIP3 H176532 5.960 6.162 4.307 0.4794 -0.2287 0.2498 35211TIP3 H276533 5.997 6.126 4.165 -1.2925 -0.8548 -0.0824 35212TIP3 OH276534 8.062 7.534 1.766 -0.5071 0.1889 0.3190 35212TIP3 H176535 8.113 7.568 1.693 -1.8300 -0.3477 -0.9109 35212TIP3 H276536 8.115 7.462 1.802 -0.7081 -0.8956 -1.4394 35213TIP3 OH276537 8.762 3.726 2.021 -0.3191 -0.5267 -0.9070 35213TIP3 H176538 8.839 3.695 2.069 -0.6136 0.4814 0.2523 35213TIP3 H276539 8.695 3.660 2.040 0.1853 -1.3307 -1.8010 35214TIP3 OH276540 2.004 8.417 4.162 -0.2541 -0.3444 0.0806 35214TIP3 H176541 1.926 8.424 4.216 0.1727 -0.3174 0.7047 35214TIP3 H276542 2.077 8.414 4.224 0.2586 -0.1687 -0.4908 35215TIP3 OH276543 9.948 9.809 3.117 0.2852 0.0871 -0.4509 35215TIP3 H176544 9.906 9.767 3.042 0.6646 2.0939 -1.8629 35215TIP3 H276545 9.876 9.830 3.177 -0.3529 0.6303 -1.3852 35216TIP3 OH276546 9.811 4.364 5.179 -0.6664 -0.0891 -0.1659 35216TIP3 H176547 9.848 4.284 5.141 -1.0187 0.4512 -1.7403 35216TIP3 H276548 9.717 4.359 5.159 -0.9130 0.0838 0.9142 35217TIP3 OH276549 4.735 7.154 14.386 0.5367 -0.3752 -0.5807 35217TIP3 H176550 4.763 7.158 14.295 -0.6872 -2.8142 -1.1501 35217TIP3 H276551 4.691 7.238 14.401 0.5259 -0.0332 -2.3140 35218TIP3 OH276552 5.927 4.633 1.553 -0.4898 -0.6323 0.0834 35218TIP3 H176553 5.856 4.674 1.601 0.5154 0.3628 0.7618 35218TIP3 H276554 5.930 4.681 1.470 -0.9840 -1.0688 -0.1898 35219TIP3 OH276555 8.963 2.472 2.422 -0.1009 -0.0633 -0.3755 35219TIP3 H176556 8.933 2.432 2.503 1.5817 -1.4922 -0.4092 35219TIP3 H276557 9.056 2.451 2.417 -0.1124 0.1000 -2.5992 35220TIP3 OH276558 0.356 2.341 4.532 0.5328 0.6145 0.0077 35220TIP3 H176559 0.376 2.288 4.454 0.4122 -0.4369 0.6817 35220TIP3 H276560 0.359 2.279 4.605 -0.9435 1.2629 0.6600 35221TIP3 OH276561 6.681 10.422 13.156 -0.2486 0.3653 -0.7681 35221TIP3 H176562 6.669 10.429 13.061 -0.8678 0.8246 -0.6579 35221TIP3 H276563 6.602 10.461 13.193 0.6400 1.5080 -0.0429 35222TIP3 OH276564 0.231 3.842 2.789 -0.3565 -0.6437 -0.0175 35222TIP3 H176565 0.154 3.786 2.781 -0.3435 -0.7560 0.6521 35222TIP3 H276566 0.203 3.912 2.849 -0.7242 0.6669 -1.6366 35223TIP3 OH276567 1.771 1.721 12.143 -0.4681 -0.4170 0.1923 35223TIP3 H176568 1.680 1.708 12.117 -0.7879 -0.0657 1.1100 35223TIP3 H276569 1.806 1.633 12.155 -1.2013 -0.5534 1.5292 35224TIP3 OH276570 9.661 6.757 4.163 0.4961 -0.6377 0.1253 35224TIP3 H176571 9.707 6.816 4.222 1.6517 -1.5292 0.1671 35224TIP3 H276572 9.613 6.814 4.103 2.5601 0.4070 -0.6295 35225TIP3 OH276573 5.449 11.185 11.567 -0.4307 0.1376 -1.1222 35225TIP3 H176574 5.484 11.208 11.653 -1.2082 1.0023 -1.0297 35225TIP3 H276575 5.517 11.129 11.528 -0.0841 -0.2836 0.0506 35226TIP3 OH276576 5.196 6.099 14.745 0.4688 -0.0615 -0.7295 35226TIP3 H176577 5.174 6.135 14.659 -1.3113 0.8644 0.0570 35226TIP3 H276578 5.117 6.053 14.773 0.3487 1.1235 1.1185 35227TIP3 OH276579 7.181 9.784 11.190 -0.2617 0.0720 0.4085 35227TIP3 H176580 7.237 9.855 11.157 1.6017 -0.7283 1.6669 35227TIP3 H276581 7.231 9.746 11.262 -2.7231 -0.3611 1.9986 35228TIP3 OH276582 8.536 11.872 4.495 -0.1685 0.4183 0.1422 35228TIP3 H176583 8.453 11.919 4.489 0.4655 1.7062 0.9999 35228TIP3 H276584 8.591 11.912 4.428 -0.1217 -0.2110 -0.2031 35229TIP3 OH276585 5.456 7.226 14.606 -0.0930 0.4941 -0.1840 35229TIP3 H176586 5.437 7.169 14.680 -0.7104 0.6264 -0.2368 35229TIP3 H276587 5.480 7.166 14.535 1.2448 0.3960 0.3122 35230TIP3 OH276588 10.869 1.848 11.168 0.1467 0.2622 -0.0101 35230TIP3 H176589 10.903 1.786 11.104 -1.4940 -0.1716 -0.5321 35230TIP3 H276590 10.941 1.909 11.184 0.6080 0.4375 -2.3670 35231TIP3 OH276591 11.044 9.138 1.718 -0.1443 0.8145 0.1082 35231TIP3 H176592 10.958 9.124 1.757 0.0856 0.7828 0.6104 35231TIP3 H276593 11.062 9.057 1.670 -0.3722 0.8060 0.0338 35232TIP3 OH276594 0.891 7.293 13.333 0.2213 -0.5086 -0.4732 35232TIP3 H176595 0.869 7.311 13.242 -0.0131 -2.2442 -0.7966 35232TIP3 H276596 0.809 7.307 13.381 0.8030 2.4730 -0.1140 35233TIP3 OH276597 3.606 1.318 0.051 -0.0748 -0.5068 -0.3932 35233TIP3 H176598 3.628 1.404 0.017 0.2132 0.3559 1.8262 35233TIP3 H276599 3.512 1.310 0.036 -0.1405 0.2687 -0.4469 35234TIP3 OH276600 0.838 8.462 3.873 -0.1495 0.6502 -0.3720 35234TIP3 H176601 0.933 8.454 3.869 -0.1749 -1.0614 1.1385 35234TIP3 H276602 0.822 8.556 3.868 1.8705 1.2955 2.3909 35235TIP3 OH276603 0.499 8.010 4.045 -0.3988 -0.1756 -0.2182 35235TIP3 H176604 0.508 8.103 4.026 -0.8206 -0.0746 0.0691 35235TIP3 H276605 0.411 8.001 4.083 0.0940 -0.4979 0.9021 35236TIP3 OH276606 2.683 7.700 4.903 0.7608 0.1437 -0.6483 35236TIP3 H176607 2.675 7.615 4.858 0.7202 0.8954 -2.1120 35236TIP3 H276608 2.752 7.746 4.855 -0.0967 1.4297 -0.6933 35237TIP3 OH276609 7.504 7.541 14.154 0.5315 -0.2044 0.0928 35237TIP3 H176610 7.583 7.593 14.168 1.3218 -0.9722 -1.3119 35237TIP3 H276611 7.450 7.558 14.231 2.1529 0.1645 1.1796 35238TIP3 OH276612 9.278 5.815 10.989 -0.3394 0.3553 0.2768 35238TIP3 H176613 9.343 5.878 11.020 -1.4348 1.2120 0.8778 35238TIP3 H276614 9.291 5.738 11.044 -0.5948 0.9553 1.1963 35239TIP3 OH276615 11.061 4.757 11.274 -0.4566 0.1636 1.0273 35239TIP3 H176616 11.091 4.684 11.219 -0.2227 2.2672 -1.8733 35239TIP3 H276617 11.092 4.735 11.361 2.4186 -1.7094 -0.2965 35240TIP3 OH276618 0.764 0.391 2.975 0.2695 -0.4124 -0.0003 35240TIP3 H176619 0.746 0.302 2.944 0.0239 -0.5550 0.5333 35240TIP3 H276620 0.818 0.379 3.053 2.9557 0.0232 -1.6714 35241TIP3 OH276621 2.973 2.062 15.133 -0.5619 0.1308 0.0322 35241TIP3 H176622 3.015 1.983 15.166 2.1256 1.6187 0.4887 35241TIP3 H276623 2.897 2.031 15.084 -0.2734 -2.6170 1.1628 35242TIP3 OH276624 2.616 10.413 11.135 0.7183 -0.0008 -0.0317 35242TIP3 H176625 2.651 10.415 11.046 0.6342 -0.0223 -0.0644 35242TIP3 H276626 2.694 10.407 11.191 0.9117 1.9871 -0.0085 35243TIP3 OH276627 11.366 2.326 1.720 0.2076 0.0342 0.3406 35243TIP3 H176628 11.424 2.252 1.703 1.1241 0.6529 0.6536 35243TIP3 H276629 11.377 2.343 1.814 1.6266 1.8419 -0.0988 35244TIP3 OH276630 1.068 7.550 3.163 -0.0278 -0.3013 -0.0983 35244TIP3 H176631 0.980 7.516 3.176 0.4358 -1.8260 -0.6904 35244TIP3 H276632 1.071 7.571 3.069 0.1586 -0.0150 -0.0280 35245TIP3 OH276633 0.575 9.798 9.902 0.9792 -0.1375 0.6240 35245TIP3 H176634 0.609 9.887 9.890 -1.1289 0.8893 1.7601 35245TIP3 H276635 0.481 9.807 9.893 0.8451 -2.8887 -2.5358 35246TIP3 OH276636 6.009 5.923 10.366 -0.2678 -0.0038 0.3242 35246TIP3 H176637 5.981 5.926 10.275 0.1712 -1.8549 0.1046 35246TIP3 H276638 5.958 5.853 10.406 2.0440 -1.6827 0.5569 35247TIP3 OH276639 9.464 5.511 11.764 0.1696 0.3570 -0.4572 35247TIP3 H176640 9.421 5.468 11.839 1.4475 -0.7543 -0.3059 35247TIP3 H276641 9.435 5.460 11.688 0.4413 0.2068 -0.4635 35248TIP3 OH276642 0.263 5.309 1.143 1.3543 0.1269 -0.2694 35248TIP3 H176643 0.337 5.262 1.182 1.5649 0.6787 0.0119 35248TIP3 H276644 0.200 5.319 1.215 0.7814 -0.7752 -0.6296 35249TIP3 OH276645 3.299 9.693 4.373 -0.4891 0.1845 -0.0195 35249TIP3 H176646 3.226 9.673 4.315 -1.6730 0.8424 1.1734 35249TIP3 H276647 3.342 9.609 4.387 0.2009 0.1098 -2.2805 35250TIP3 OH276648 11.515 2.833 11.292 0.1298 -0.2505 -0.4443 35250TIP3 H176649 11.528 2.836 11.387 0.8304 1.8716 -0.5630 35250TIP3 H276650 11.599 2.804 11.257 0.5187 0.8984 -0.5007 35251TIP3 OH276651 6.501 0.261 0.944 -0.2480 -0.1248 -0.2168 35251TIP3 H176652 6.547 0.279 0.862 -0.2038 0.8937 0.0181 35251TIP3 H276653 6.555 0.196 0.988 0.2898 0.1136 -0.5151 35252TIP3 OH276654 0.432 0.875 13.192 0.2246 -0.1870 -0.7262 35252TIP3 H176655 0.511 0.828 13.220 -0.2051 -0.9830 -0.8082 35252TIP3 H276656 0.448 0.893 13.099 -0.9271 -3.1002 -1.6139 35253TIP3 OH276657 2.265 0.392 12.878 -0.1751 0.4434 0.1789 35253TIP3 H176658 2.273 0.317 12.819 -0.4633 1.1253 -0.7424 35253TIP3 H276659 2.267 0.468 12.821 0.7610 1.1849 1.1557 35254TIP3 OH276660 0.173 3.250 0.964 0.6582 0.3504 -0.5244 35254TIP3 H176661 0.103 3.248 0.899 -0.4746 -0.1976 0.6533 35254TIP3 H276662 0.237 3.312 0.929 0.4334 -0.4506 -2.4721 35255TIP3 OH276663 1.422 8.230 0.548 -0.2564 0.2190 -0.3777 35255TIP3 H176664 1.434 8.302 0.486 -0.8056 -0.4722 -1.3146 35255TIP3 H276665 1.327 8.223 0.557 -0.1960 -0.2271 -0.1028 35256TIP3 OH276666 4.367 5.387 12.034 -0.2718 0.1753 -0.2669 35256TIP3 H176667 4.287 5.439 12.028 0.5546 1.7488 1.3576 35256TIP3 H276668 4.425 5.438 12.091 2.1187 -0.6201 -1.8043 35257TIP3 OH276669 10.644 3.039 11.209 -0.2450 -0.0029 0.5936 35257TIP3 H176670 10.551 3.064 11.216 -0.0760 0.9900 -0.4345 35257TIP3 H276671 10.689 3.099 11.268 -0.1128 0.4168 0.0680 35258TIP3 OH276672 4.698 9.439 0.645 -0.2704 -0.2932 -0.6901 35258TIP3 H176673 4.639 9.505 0.610 -0.1787 -0.7387 -1.7068 35258TIP3 H276674 4.661 9.356 0.616 0.6403 -0.5934 -1.0102 35259TIP3 OH276675 8.690 10.893 1.730 0.7828 -0.9365 0.2991 35259TIP3 H176676 8.678 10.965 1.792 0.2689 -0.5053 -0.2865 35259TIP3 H276677 8.778 10.905 1.696 0.2019 0.3017 -0.8689 35260TIP3 OH276678 11.083 2.660 5.241 0.1533 0.2296 0.1055 35260TIP3 H176679 11.074 2.630 5.151 2.2329 -1.5279 0.3744 35260TIP3 H276680 11.008 2.622 5.287 0.7312 -1.5376 -0.3350 35261TIP3 OH276681 0.259 4.155 5.136 -0.0853 -0.0463 0.2486 35261TIP3 H176682 0.318 4.111 5.196 0.8999 0.9379 0.0332 35261TIP3 H276683 0.254 4.096 5.060 -0.5940 -0.8418 0.8834 35262TIP3 OH276684 6.784 0.958 10.345 0.3773 0.2433 -0.3589 35262TIP3 H176685 6.838 0.917 10.277 -0.2601 0.4317 -0.9992 35262TIP3 H276686 6.708 0.900 10.353 0.3409 0.3426 0.0324 35263TIP3 OH276687 3.762 7.681 1.363 -0.3789 -0.8997 0.4414 35263TIP3 H176688 3.679 7.716 1.394 -0.5932 0.4694 -1.5018 35263TIP3 H276689 3.810 7.757 1.331 0.5489 -1.9821 -0.8452 35264TIP3 OH276690 4.302 4.778 1.131 -0.2598 0.0050 -1.0451 35264TIP3 H176691 4.273 4.724 1.205 0.8557 -0.1180 -0.6815 35264TIP3 H276692 4.243 4.753 1.060 -2.3500 1.1950 0.1441 35265TIP3 OH276693 2.879 10.950 3.964 0.4699 -0.4640 -0.6507 35265TIP3 H176694 2.855 11.016 3.899 0.4827 -0.7594 -0.9661 35265TIP3 H276695 2.812 10.956 4.031 0.9561 0.4627 -0.2262 35266TIP3 OH276696 10.983 10.898 3.898 -0.0897 0.2338 -0.3398 35266TIP3 H176697 10.933 10.864 3.824 -0.9984 1.2937 -0.2403 35266TIP3 H276698 10.954 10.989 3.907 1.5440 0.7610 -0.0007 35267TIP3 OH276699 5.429 3.612 11.743 -0.1151 -0.0390 0.0146 35267TIP3 H176700 5.466 3.650 11.664 -2.9547 1.8524 -0.5165 35267TIP3 H276701 5.363 3.550 11.712 -0.7329 0.1590 0.8999 35268TIP3 OH276702 6.299 6.788 13.631 0.2012 0.5643 0.5514 35268TIP3 H176703 6.347 6.796 13.714 -1.8226 -1.5494 2.0722 35268TIP3 H276704 6.337 6.712 13.588 0.4722 0.9520 0.1027 35269TIP3 OH276705 5.235 12.059 4.408 0.0410 0.4465 -0.8541 35269TIP3 H176706 5.228 0.031 4.398 0.8009 0.7908 1.2890 35269TIP3 H276707 5.175 12.038 4.480 1.9553 -0.2143 0.6443 35270TIP3 OH276708 6.006 11.923 1.853 0.1032 -0.4123 -0.6000 35270TIP3 H176709 5.989 11.854 1.917 0.8838 0.2386 0.3460 35270TIP3 H276710 6.078 11.889 1.800 -1.0798 -1.2960 -1.7123 35271TIP3 OH276711 1.178 0.433 10.300 -0.3437 0.2900 0.4172 35271TIP3 H176712 1.240 0.364 10.323 -1.7856 -1.2933 -0.2180 35271TIP3 H276713 1.232 0.511 10.288 1.3968 -0.8129 0.7829 35272TIP3 OH276714 9.019 1.563 4.307 0.1352 0.0877 0.0915 35272TIP3 H176715 8.991 1.555 4.216 -0.7557 0.9567 0.2667 35272TIP3 H276716 9.004 1.477 4.345 3.1838 -1.1720 -1.2423 35273TIP3 OH276717 4.283 5.402 0.281 0.5422 -0.1792 -0.0233 35273TIP3 H176718 4.311 5.483 0.322 0.2874 0.1225 -0.4422 35273TIP3 H276719 4.244 5.429 0.198 1.5138 -0.8203 -0.7092 35274TIP3 OH276720 0.867 10.740 10.894 0.2237 -0.0083 0.1554 35274TIP3 H176721 0.816 10.766 10.817 0.5722 -0.3858 -0.2153 35274TIP3 H276722 0.803 10.708 10.956 0.0706 -1.4519 -0.7007 35275TIP3 OH276723 1.164 1.945 3.865 -0.3364 0.1969 -0.0596 35275TIP3 H176724 1.192 1.854 3.867 -0.3856 0.1534 -0.9262 35275TIP3 H276725 1.154 1.969 3.957 1.1661 -0.2042 0.2375 35276TIP3 OH276726 6.401 11.747 4.069 -0.0803 -0.4488 0.1765 35276TIP3 H176727 6.403 11.813 4.138 -0.0939 0.0894 -0.3329 35276TIP3 H276728 6.316 11.758 4.027 -0.0845 -0.7951 0.0877 35277TIP3 OH276729 2.170 9.581 1.579 -0.1304 -0.3613 -0.3606 35277TIP3 H176730 2.155 9.658 1.524 1.0093 0.3288 0.2646 35277TIP3 H276731 2.082 9.550 1.601 -0.8275 2.7471 2.0688 35278TIP3 OH276732 4.573 7.379 6.342 0.2189 0.2453 0.2099 35278TIP3 H176733 4.577 7.456 6.285 -1.9608 -0.0335 -0.3945 35278TIP3 H276734 4.629 7.315 6.299 -0.6664 0.3544 -1.1612 35279TIP3 OH276735 5.977 1.202 11.448 -0.1486 -0.1235 -0.4518 35279TIP3 H176736 5.910 1.192 11.516 1.1676 -0.1029 0.8948 35279TIP3 H276737 6.060 1.202 11.496 0.8245 -0.0960 -2.0711 35280TIP3 OH276738 8.785 11.194 4.773 -0.2671 -0.0298 0.1371 35280TIP3 H176739 8.826 11.264 4.722 1.1690 -1.0143 -0.1171 35280TIP3 H276740 8.693 11.221 4.782 0.0222 1.3667 -0.8261 35281TIP3 OH276741 1.936 7.485 14.602 0.2934 -0.0627 0.0042 35281TIP3 H176742 1.974 7.413 14.551 1.2899 -0.0334 0.6718 35281TIP3 H276743 1.842 7.479 14.585 0.6023 0.1196 -2.0230 35282TIP3 OH276744 8.940 0.931 1.327 -0.2204 -0.0421 -0.2968 35282TIP3 H176745 8.943 1.026 1.315 -1.6255 -0.0568 -1.0296 35282TIP3 H276746 8.905 0.898 1.244 3.1871 -1.5183 -1.3276 35283TIP3 OH276747 7.156 8.791 1.159 0.2229 -0.3308 0.4142 35283TIP3 H176748 7.138 8.825 1.072 -0.9361 -1.1262 0.3174 35283TIP3 H276749 7.251 8.803 1.171 0.2731 0.4220 -0.6609 35284TIP3 OH276750 6.700 2.760 2.796 0.1547 0.0454 0.2002 35284TIP3 H176751 6.744 2.689 2.748 -2.0674 -1.6332 0.4811 35284TIP3 H276752 6.745 2.839 2.767 2.0043 -1.3440 -1.0068 35285TIP3 OH276753 5.036 3.523 13.626 0.4003 0.2845 -0.2897 35285TIP3 H176754 5.106 3.542 13.688 0.4226 0.7352 -0.4453 35285TIP3 H276755 4.955 3.534 13.677 0.3433 2.2368 -0.6896 35286TIP3 OH276756 4.233 2.193 2.707 -0.7156 -0.2272 0.4393 35286TIP3 H176757 4.217 2.154 2.621 0.1978 -2.2471 1.1224 35286TIP3 H276758 4.325 2.217 2.706 -0.9551 0.7348 0.5078 35287TIP3 OH276759 9.284 1.163 10.987 -0.0789 -0.1866 -0.0488 35287TIP3 H176760 9.335 1.213 10.923 -1.0570 -0.1734 -0.8366 35287TIP3 H276761 9.249 1.089 10.939 2.9881 -2.9106 1.5349 35288TIP3 OH276762 1.919 6.739 4.966 -0.1753 0.1107 0.5425 35288TIP3 H176763 1.874 6.655 4.973 0.2070 -0.1126 0.3117 35288TIP3 H276764 1.888 6.776 4.884 -1.7671 1.0396 1.5139 35289TIP3 OH276765 1.406 10.574 12.045 -0.3414 -0.1316 0.1697 35289TIP3 H176766 1.339 10.530 12.097 -0.6396 1.2759 0.9995 35289TIP3 H276767 1.381 10.666 12.045 1.2007 0.3135 -0.0976 35290TIP3 OH276768 1.320 9.646 0.061 0.0911 0.5186 0.4107 35290TIP3 H176769 1.344 9.582 15.455 -2.2798 -1.3808 1.2280 35290TIP3 H276770 1.403 9.686 0.088 1.3377 -0.2938 -2.0029 35291TIP3 OH276771 4.372 6.143 13.595 0.3539 0.2701 0.2508 35291TIP3 H176772 4.399 6.190 13.674 0.2203 0.4149 0.2114 35291TIP3 H276773 4.433 6.172 13.527 -0.3607 1.1871 -0.0235 35292TIP3 OH276774 10.098 1.804 1.849 0.2021 0.0011 -0.2313 35292TIP3 H176775 10.063 1.725 1.808 -1.9411 0.6830 0.1245 35292TIP3 H276776 10.130 1.857 1.776 -1.6239 0.2996 -0.8575 35293TIP3 OH276777 7.252 6.097 14.606 -0.5889 0.1517 -0.1399 35293TIP3 H176778 7.248 6.007 14.638 -1.0494 1.0946 2.7173 35293TIP3 H276779 7.245 6.151 14.685 -0.9336 2.7149 -1.8108 35294TIP3 OH276780 2.043 9.913 6.427 0.3686 -0.8502 -0.3230 35294TIP3 H176781 2.043 9.872 6.514 -0.4564 1.2440 0.7239 35294TIP3 H276782 2.004 9.846 6.370 3.2861 -3.3226 0.2891 35295TIP3 OH276783 8.478 10.322 0.788 -0.3152 0.0192 0.2035 35295TIP3 H176784 8.430 10.359 0.863 2.3502 0.8146 1.6473 35295TIP3 H276785 8.538 10.392 0.761 0.5931 -1.1787 -0.9973 35296TIP3 OH276786 7.543 0.019 14.035 -0.0160 0.0244 0.2852 35296TIP3 H176787 7.615 12.100 13.990 1.2662 0.1044 2.1507 35296TIP3 H276788 7.465 12.096 14.006 0.9733 -1.2461 -0.4105 35297TIP3 OH276789 5.731 11.393 11.916 -0.5792 0.1833 0.2915 35297TIP3 H176790 5.812 11.345 11.932 -0.2950 0.7023 0.4351 35297TIP3 H276791 5.663 11.326 11.914 -0.4982 -0.0478 2.5498 35298TIP3 OH276792 4.551 2.118 1.769 -0.0768 0.2935 0.9297 35298TIP3 H176793 4.545 2.053 1.840 1.1114 -0.2293 0.5881 35298TIP3 H276794 4.609 2.186 1.804 0.9327 -0.2199 0.3009 35299TIP3 OH276795 6.240 1.485 1.991 -0.2381 0.1318 -0.2933 35299TIP3 H176796 6.329 1.519 1.988 -0.6445 1.2463 -2.2410 35299TIP3 H276797 6.249 1.393 2.015 1.5875 -0.1716 -1.9203 35300TIP3 OH276798 11.789 2.879 4.716 -0.1173 0.2449 -0.1762 35300TIP3 H176799 11.697 2.899 4.733 0.2114 0.8217 1.0340 35300TIP3 H276800 11.801 2.900 4.623 -0.7919 1.8953 0.0743 35301TIP3 OH276801 7.829 9.166 14.173 0.2569 0.7366 -0.1616 35301TIP3 H176802 7.906 9.218 14.195 0.0422 0.4199 1.4832 35301TIP3 H276803 7.811 9.115 14.252 -1.5536 0.6932 -0.5418 35302TIP3 OH276804 6.680 0.803 11.130 -0.1249 0.0784 0.0779 35302TIP3 H176805 6.593 0.776 11.160 -0.2005 -0.7911 -0.8551 35302TIP3 H276806 6.707 0.733 11.071 0.5203 1.1346 -0.9099 35303TIP3 OH276807 4.970 6.320 9.851 -0.2195 -0.0102 0.2469 35303TIP3 H176808 5.023 6.259 9.901 2.6358 2.2282 0.2582 35303TIP3 H276809 4.982 6.404 9.895 0.8246 1.6718 -2.9194 35304TIP3 OH276810 7.606 12.050 14.638 0.0679 -0.3801 -0.4708 35304TIP3 H176811 7.592 12.031 14.545 -1.2625 -0.9064 -0.1877 35304TIP3 H276812 7.561 0.010 14.652 1.7869 0.6299 -0.6563 35305TIP3 OH276813 2.346 6.160 4.738 -0.2232 -0.1208 -0.4710 35305TIP3 H176814 2.387 6.238 4.776 3.5624 -1.5760 -1.1489 35305TIP3 H276815 2.355 6.172 4.644 1.0313 -1.5857 -0.5721 35306TIP3 OH276816 10.868 10.730 11.351 -0.2865 -0.5307 -0.5125 35306TIP3 H176817 10.853 10.807 11.296 1.1738 -0.5025 -0.9172 35306TIP3 H276818 10.963 10.725 11.359 -0.4213 -1.1708 1.1355 35307TIP3 OH276819 6.357 1.891 14.946 0.5536 -0.2940 0.1164 35307TIP3 H176820 6.371 1.804 14.909 0.6429 -0.7967 1.3052 35307TIP3 H276821 6.391 1.885 15.036 -0.4950 0.6294 0.5903 35308TIP3 OH276822 0.128 5.782 15.206 0.0375 -0.4134 -0.2243 35308TIP3 H176823 0.112 5.764 15.113 -0.9748 2.1222 -0.6085 35308TIP3 H276824 0.108 5.699 15.250 0.3103 -1.6100 -2.2103 35309TIP3 OH276825 7.844 8.342 5.680 -0.7151 -0.1174 -0.3814 35309TIP3 H176826 7.930 8.327 5.641 -0.0063 0.6569 0.8353 35309TIP3 H276827 7.845 8.434 5.706 -2.1030 0.0375 -0.7847 35310TIP3 OH276828 1.345 4.720 3.511 -0.1217 0.1196 -0.2530 35310TIP3 H176829 1.376 4.630 3.505 -0.8175 -0.4270 2.7610 35310TIP3 H276830 1.425 4.773 3.500 0.9083 -1.0288 1.2772 35311TIP3 OH276831 8.653 3.464 2.541 -0.4212 0.1824 -0.3923 35311TIP3 H176832 8.604 3.410 2.479 1.6652 -1.6942 -0.5612 35311TIP3 H276833 8.700 3.400 2.595 -0.2012 1.8268 1.4684 35312TIP3 OH276834 11.858 6.856 13.542 -0.2581 0.0226 -0.4244 35312TIP3 H176835 11.864 6.772 13.497 0.0393 -0.2812 0.1797 35312TIP3 H276836 11.833 6.918 13.473 -1.3101 -0.6952 -0.7083 35313TIP3 OH276837 9.429 0.115 3.788 0.4914 0.3705 -0.2683 35313TIP3 H176838 9.375 0.152 3.858 0.5436 -0.7285 0.3939 35313TIP3 H276839 9.498 0.067 3.835 0.9272 0.1859 -1.0880 35314TIP3 OH276840 10.068 1.232 5.460 0.3732 -0.1569 0.6901 35314TIP3 H176841 9.985 1.258 5.419 -0.7135 -1.4368 1.9799 35314TIP3 H276842 10.051 1.236 5.554 0.6490 -3.5727 1.0321 35315TIP3 OH276843 5.336 3.499 2.757 0.0510 0.7296 0.3846 35315TIP3 H176844 5.329 3.473 2.665 -2.5439 0.7624 0.5055 35315TIP3 H276845 5.361 3.419 2.803 1.2432 0.6832 -0.3062 35316TIP3 OH276846 4.502 9.208 6.153 -0.4141 -0.0462 -0.2275 35316TIP3 H176847 4.415 9.248 6.150 -0.3273 0.0973 -1.9045 35316TIP3 H276848 4.484 9.114 6.156 -0.6276 -0.0096 -0.2996 35317TIP3 OH276849 9.916 10.022 2.021 0.0933 0.0461 0.2833 35317TIP3 H176850 9.914 9.927 2.010 0.6199 0.1189 -0.6114 35317TIP3 H276851 9.954 10.054 1.939 1.2126 0.9297 1.1206 35318TIP3 OH276852 6.407 2.696 0.904 0.4393 0.2363 0.0691 35318TIP3 H176853 6.421 2.674 0.996 -0.6865 -3.9989 -0.5375 35318TIP3 H276854 6.325 2.745 0.902 0.1777 -0.1315 1.3073 35319TIP3 OH276855 11.373 10.898 12.888 -0.3301 -0.0287 -0.6291 35319TIP3 H176856 11.441 10.921 12.952 -0.7410 -0.6396 0.0415 35319TIP3 H276857 11.292 10.931 12.926 -0.4753 0.2939 -1.2116 35320TIP3 OH276858 9.674 3.369 12.533 -0.0373 -0.1770 -0.1431 35320TIP3 H176859 9.620 3.442 12.563 0.9094 0.4543 0.0824 35320TIP3 H276860 9.761 3.408 12.521 0.2880 -1.0924 -0.8183 35321TIP3 OH276861 10.188 11.660 9.891 0.0578 -0.2103 0.1820 35321TIP3 H176862 10.117 11.618 9.842 0.5213 0.2349 -0.9091 35321TIP3 H276863 10.230 11.717 9.827 -0.1766 1.4802 1.4645 35322TIP3 OH276864 8.033 8.547 0.127 0.1371 -0.9252 0.0249 35322TIP3 H176865 7.944 8.580 0.141 0.1537 -0.7642 -0.2455 35322TIP3 H276866 8.026 8.453 0.141 0.0468 -0.8387 0.5980 35323TIP3 OH276867 2.223 7.371 1.308 0.0275 -0.5389 -0.0939 35323TIP3 H176868 2.134 7.405 1.322 -0.1798 -0.6203 -1.1200 35323TIP3 H276869 2.263 7.434 1.247 1.1426 0.2281 1.3802 35324TIP3 OH276870 2.507 1.682 2.368 -0.6104 -0.2335 -0.3112 35324TIP3 H176871 2.543 1.770 2.380 -0.3893 -0.3706 0.0652 35324TIP3 H276872 2.492 1.675 2.274 -0.6996 0.2329 -0.3374 35325TIP3 OH276873 7.381 5.010 3.478 0.0812 -0.2034 0.3248 35325TIP3 H176874 7.447 4.942 3.492 -0.0628 -0.1807 1.1912 35325TIP3 H276875 7.384 5.027 3.384 -2.5501 -4.0939 -0.6853 35326TIP3 OH276876 4.982 1.237 10.143 -0.3316 -0.4667 0.5982 35326TIP3 H176877 5.033 1.217 10.065 -1.1745 -0.5319 0.0499 35326TIP3 H276878 4.984 1.157 10.195 0.9467 -0.1530 1.0679 35327TIP3 OH276879 1.821 2.739 10.894 0.1083 0.2627 0.3624 35327TIP3 H176880 1.893 2.753 10.957 1.3252 -1.9452 -0.4255 35327TIP3 H276881 1.742 2.740 10.948 0.8057 1.5823 1.4394 35328TIP3 OH276882 1.968 6.595 12.530 -0.1556 0.5589 0.1234 35328TIP3 H176883 2.020 6.570 12.607 0.9201 0.5932 -0.5747 35328TIP3 H276884 2.032 6.604 12.459 -1.0520 1.1449 -0.6386 35329TIP3 OH276885 1.594 2.937 0.179 0.3507 0.0465 -0.0063 35329TIP3 H176886 1.617 2.860 0.231 1.6311 0.5485 0.2086 35329TIP3 H276887 1.604 2.909 0.088 -1.2605 -0.6416 -0.0020 35330TIP3 OH276888 4.355 3.623 0.038 0.1403 -0.2030 -0.1456 35330TIP3 H176889 4.410 3.615 0.116 -0.5564 -0.3399 0.3382 35330TIP3 H276890 4.360 3.716 0.014 0.4790 -0.1924 -0.0330 35331TIP3 OH276891 6.362 3.051 10.983 -0.2095 0.5260 -0.2306 35331TIP3 H176892 6.418 2.977 11.007 -0.0581 0.3704 -1.0238 35331TIP3 H276893 6.411 3.129 11.010 -1.7521 0.3686 3.6438 35332TIP3 OH276894 0.549 0.589 4.673 -0.1510 0.0179 -0.7019 35332TIP3 H176895 0.503 0.611 4.754 0.2460 0.5057 -0.6051 35332TIP3 H276896 0.504 0.640 4.605 3.3709 4.7687 0.0787 35333TIP3 OH276897 2.316 11.340 5.136 0.2596 0.3867 -0.3373 35333TIP3 H176898 2.356 11.254 5.150 1.2646 0.2726 -3.2938 35333TIP3 H276899 2.228 11.320 5.105 0.4564 0.4153 -0.9215 35334TIP3 OH276900 6.326 2.835 10.017 -0.8169 -0.1077 -0.0664 35334TIP3 H176901 6.305 2.924 10.043 0.2509 0.8127 -2.1493 35334TIP3 H276902 6.261 2.781 10.063 -0.0337 1.4119 3.1367 35335TIP3 OH276903 5.199 7.079 0.906 -0.3567 0.2728 0.5750 35335TIP3 H176904 5.210 6.989 0.937 -0.3775 0.1159 0.1375 35335TIP3 H276905 5.144 7.070 0.827 2.4024 0.3140 -1.4893 35336TIP3 OH276906 9.970 6.515 12.813 0.2699 -0.2300 -0.0123 35336TIP3 H176907 9.951 6.606 12.836 -1.0033 -0.2516 -0.8508 35336TIP3 H276908 10.036 6.487 12.877 -0.7145 0.6983 1.4752 35337TIP3 OH276909 4.022 5.899 4.515 -0.0605 0.0379 0.1334 35337TIP3 H176910 4.113 5.916 4.539 -0.7293 2.7400 1.0099 35337TIP3 H276911 4.000 5.968 4.453 -0.8303 -2.0789 -2.1365 35338TIP3 OH276912 4.625 1.998 4.631 -0.0561 0.6098 -0.0247 35338TIP3 H176913 4.634 1.903 4.633 -2.1478 0.3607 1.7168 35338TIP3 H276914 4.593 2.016 4.542 -0.9427 -0.4976 0.0400 35339TIP3 OH276915 9.485 5.460 12.567 0.0660 -0.4943 0.3422 35339TIP3 H176916 9.471 5.555 12.571 -2.1930 -0.7700 0.1914 35339TIP3 H276917 9.408 5.423 12.609 1.3692 -2.2830 1.2691 35340TIP3 OH276918 9.918 11.288 5.264 0.2713 0.1318 -0.1430 35340TIP3 H176919 9.980 11.298 5.337 0.6170 0.1367 -0.4314 35340TIP3 H276920 9.971 11.248 5.194 0.0585 0.5505 -0.5455 35341TIP3 OH276921 6.067 1.339 9.484 0.3239 -0.3570 -0.0584 35341TIP3 H176922 6.142 1.380 9.439 -0.5908 -0.4233 -1.7044 35341TIP3 H276923 6.009 1.311 9.414 -0.6259 -1.5462 1.1535 35342TIP3 OH276924 11.544 1.007 12.148 -0.2233 0.0772 -0.1530 35342TIP3 H176925 11.573 0.955 12.073 -1.1337 -0.7972 0.0850 35342TIP3 H276926 11.620 1.011 12.206 -0.3482 -1.6545 0.1823 35343TIP3 OH276927 9.252 12.037 11.982 -0.2265 0.3703 -0.5554 35343TIP3 H176928 9.173 12.045 11.928 -0.0590 -2.3817 -1.3588 35343TIP3 H276929 9.233 12.088 12.060 -3.0040 -0.5372 -0.5263 35344TIP3 OH276930 9.760 5.736 1.898 -0.3663 0.1749 0.6478 35344TIP3 H176931 9.704 5.660 1.912 1.4411 -1.2337 0.5190 35344TIP3 H276932 9.717 5.786 1.829 -1.2877 -1.0267 0.3364 35345TIP3 OH276933 8.529 1.028 10.590 -0.8856 0.0028 0.3001 35345TIP3 H176934 8.597 1.094 10.603 -1.3429 0.6911 -0.6528 35345TIP3 H276935 8.564 0.970 10.523 -0.0616 -1.3611 1.8489 35346TIP3 OH276936 11.545 0.619 15.269 -0.5645 0.1057 -0.2299 35346TIP3 H176937 11.574 0.545 15.323 0.1009 0.6224 0.1391 35346TIP3 H276938 11.500 0.578 15.194 -0.0201 -0.6707 -0.1454 35347TIP3 OH276939 4.653 11.898 13.104 -0.2189 0.4056 0.4205 35347TIP3 H176940 4.617 11.961 13.042 -1.3751 -0.5326 0.0813 35347TIP3 H276941 4.644 11.940 13.190 -0.2175 1.0171 0.1243 35348TIP3 OH276942 11.819 5.455 1.697 0.4465 -0.7478 -0.3030 35348TIP3 H176943 11.866 5.382 1.657 -0.4894 -1.7163 0.3175 35348TIP3 H276944 11.792 5.423 1.782 1.0589 0.7643 0.5020 35349TIP3 OH276945 9.698 5.482 10.407 0.0266 -0.2715 0.1426 35349TIP3 H176946 9.696 5.416 10.476 -1.7345 0.2044 0.5849 35349TIP3 H276947 9.679 5.433 10.326 -1.1571 -0.3522 0.4536 35350TIP3 OH276948 4.646 10.535 10.589 0.4467 0.1966 0.3208 35350TIP3 H176949 4.699 10.587 10.650 1.2176 -0.0062 -0.1674 35350TIP3 H276950 4.649 10.584 10.507 0.3002 -0.0779 0.1503 35351TIP3 OH276951 0.674 11.639 14.209 -0.1032 0.4816 0.5190 35351TIP3 H176952 0.617 11.698 14.158 0.3252 1.6146 1.3049 35351TIP3 H276953 0.648 11.551 14.182 1.4787 0.9824 -3.2250 35352TIP3 OH276954 0.499 4.525 14.609 0.1047 0.3164 0.3658 35352TIP3 H176955 0.455 4.557 14.530 1.0818 0.7062 -0.0307 35352TIP3 H276956 0.433 4.535 14.678 -0.4512 0.8423 -0.2233 35353TIP3 OH276957 0.413 10.484 12.847 -0.6454 -0.4712 -0.1790 35353TIP3 H176958 0.439 10.497 12.756 2.2234 2.4405 0.8713 35353TIP3 H276959 0.421 10.389 12.860 -0.5092 -0.8982 -2.7394 35354TIP3 OH276960 7.214 9.486 11.112 0.0616 -0.1745 0.1727 35354TIP3 H176961 7.231 9.579 11.093 -3.3559 0.6954 0.6184 35354TIP3 H276962 7.274 9.438 11.055 1.5420 2.2975 -0.4993 35355TIP3 OH276963 4.467 7.638 14.542 0.4153 -0.4934 0.0711 35355TIP3 H176964 4.440 7.658 14.631 1.1095 -1.0382 0.4096 35355TIP3 H276965 4.551 7.683 14.532 0.3525 -0.4553 -0.3003 35356TIP3 OH276966 2.114 8.659 1.876 -0.2022 -0.0536 0.0213 35356TIP3 H176967 2.157 8.718 1.938 2.4457 -0.3785 -1.3749 35356TIP3 H276968 2.109 8.575 1.922 -1.0063 0.4063 0.8209 35357TIP3 OH276969 2.772 2.366 5.678 0.2640 0.2445 -0.4624 35357TIP3 H176970 2.839 2.355 5.745 -0.5769 0.2889 0.4215 35357TIP3 H276971 2.810 2.428 5.616 1.0773 0.1836 -0.0397 35358TIP3 OH276972 5.714 8.658 5.474 0.1957 -0.1716 -0.0146 35358TIP3 H176973 5.644 8.634 5.414 0.5411 0.7562 -0.8221 35358TIP3 H276974 5.680 8.637 5.561 -1.4270 1.0057 -0.3147 35359TIP3 OH276975 7.938 10.964 4.733 -0.3452 -0.7391 -0.2815 35359TIP3 H176976 7.984 10.900 4.788 -0.8804 -0.6623 0.2672 35359TIP3 H276977 7.927 10.921 4.649 2.5266 -0.0386 -1.1141 35360TIP3 OH276978 9.974 8.674 5.180 0.3759 -0.6148 -0.5438 35360TIP3 H176979 9.897 8.622 5.159 0.9471 -1.8027 0.1424 35360TIP3 H276980 9.940 8.761 5.202 -0.7005 -0.9621 -0.7834 35361TIP3 OH276981 2.675 8.453 14.218 0.4446 -0.1886 0.2764 35361TIP3 H176982 2.685 8.530 14.274 -0.7814 1.5532 -1.7192 35361TIP3 H276983 2.581 8.438 14.214 0.4330 0.0453 -1.5800 35362TIP3 OH276984 2.106 3.461 11.239 0.1075 -0.0328 0.5816 35362TIP3 H176985 2.048 3.452 11.163 0.2773 1.8255 0.1901 35362TIP3 H276986 2.125 3.554 11.244 -0.2120 -0.0238 3.1543 35363TIP3 OH276987 0.921 10.881 13.617 -0.0951 -0.2148 -0.3201 35363TIP3 H176988 0.924 10.827 13.538 -0.3699 1.1007 -1.2696 35363TIP3 H276989 0.839 10.929 13.609 -0.3777 -0.4485 1.0491 35364TIP3 OH276990 1.776 4.393 13.823 -0.2336 -0.5387 -0.1228 35364TIP3 H176991 1.784 4.480 13.861 -0.5525 0.0389 -1.3420 35364TIP3 H276992 1.762 4.335 13.898 1.7234 0.2035 0.8841 35365TIP3 OH276993 11.145 8.152 14.125 0.1444 -0.5782 -0.2390 35365TIP3 H176994 11.055 8.150 14.092 0.1779 0.2792 -0.3992 35365TIP3 H276995 11.176 8.062 14.114 -1.0528 -1.1493 0.8480 35366TIP3 OH276996 7.198 1.466 0.850 -0.2156 0.1027 0.2669 35366TIP3 H176997 7.242 1.383 0.868 -0.5197 0.3396 2.3616 35366TIP3 H276998 7.131 1.444 0.784 1.0349 -0.8526 -0.7408 35367TIP3 OH276999 0.721 7.745 10.122 0.3471 -0.2706 -0.1475 35367TIP3 H177000 0.673 7.753 10.040 2.7564 -1.0247 -1.7312 35367TIP3 H277001 0.663 7.694 10.179 -1.8211 1.1748 -0.9461 35368TIP3 OH277002 6.564 1.516 9.757 0.2554 0.1984 0.2023 35368TIP3 H177003 6.536 1.436 9.712 0.1712 -1.5132 3.0276 35368TIP3 H277004 6.655 1.528 9.731 -0.2967 0.3665 -1.7763 35369TIP3 OH277005 10.078 10.271 9.478 -0.4137 -0.1664 0.5038 35369TIP3 H177006 9.994 10.317 9.476 -0.2708 0.0794 -0.3514 35369TIP3 H277007 10.140 10.333 9.439 -0.0599 -0.7906 0.0592 35370TIP3 OH277008 9.806 8.235 1.261 0.1783 0.6532 0.2962 35370TIP3 H177009 9.761 8.247 1.344 1.4510 0.5979 1.0279 35370TIP3 H277010 9.747 8.272 1.195 -1.3908 -0.4093 1.0648 35371TIP3 OH277011 3.246 1.413 0.263 -0.4335 -0.0966 0.3313 35371TIP3 H177012 3.285 1.497 0.240 -1.5224 0.2744 -0.2148 35371TIP3 H277013 3.311 1.371 0.319 -0.4394 1.7015 1.7804 35372TIP3 OH277014 10.884 3.728 9.455 -0.2590 0.5355 -0.9012 35372TIP3 H177015 10.975 3.720 9.483 -0.7915 -2.6275 0.4058 35372TIP3 H277016 10.862 3.820 9.470 1.4021 0.4877 3.3323 35373TIP3 OH277017 8.592 3.936 1.908 0.2838 0.1217 -0.6204 35373TIP3 H177018 8.651 3.998 1.951 1.0160 -0.3898 -0.8727 35373TIP3 H277019 8.650 3.874 1.863 -0.4468 -0.0561 -1.3503 35374TIP3 OH277020 6.393 9.934 4.646 0.6639 -0.0837 -0.0904 35374TIP3 H177021 6.322 9.992 4.616 -0.8550 -2.0066 -0.4040 35374TIP3 H277022 6.349 9.867 4.698 1.8485 -2.7222 -2.2565 35375TIP3 OH277023 4.185 5.520 14.178 0.0817 0.1270 0.1565 35375TIP3 H177024 4.261 5.484 14.224 -0.1896 -0.7107 -0.0348 35375TIP3 H277025 4.110 5.475 14.216 -0.4650 1.8480 1.2188 35376TIP3 OH277026 9.035 3.882 2.472 0.1461 0.5422 0.0355 35376TIP3 H177027 9.028 3.884 2.567 0.1923 0.1188 0.0539 35376TIP3 H277028 8.969 3.943 2.441 -0.1301 0.3981 0.3315 35377TIP3 OH277029 5.072 10.681 0.493 0.2065 0.2164 -0.2316 35377TIP3 H177030 5.034 10.599 0.460 0.5404 0.6626 -1.8149 35377TIP3 H277031 5.157 10.655 0.530 -1.3461 -0.7470 3.0951 35378TIP3 OH277032 2.510 0.570 5.105 0.3814 -0.1108 0.0719 35378TIP3 H177033 2.566 0.647 5.115 1.5340 -0.6001 -1.9508 35378TIP3 H277034 2.540 0.530 5.023 -1.9135 -1.2879 -0.2639 35379TIP3 OH277035 10.610 8.426 11.160 0.5699 0.2084 0.1141 35379TIP3 H177036 10.648 8.422 11.073 0.8733 -0.9677 0.2813 35379TIP3 H277037 10.624 8.339 11.196 -1.1279 0.1254 0.6681 35380TIP3 OH277038 11.153 6.131 2.008 -0.0084 0.1878 -0.2541 35380TIP3 H177039 11.193 6.061 1.957 0.5385 -0.1102 0.5762 35380TIP3 H277040 11.080 6.161 1.954 -0.7078 -1.4991 -0.3098 35381TIP3 OH277041 4.740 2.729 12.576 1.0766 -0.8702 -0.4791 35381TIP3 H177042 4.669 2.667 12.559 0.8501 -0.7961 0.1846 35381TIP3 H277043 4.732 2.794 12.507 0.7600 -1.0941 -0.6560 35382TIP3 OH277044 2.315 5.535 14.105 -0.0804 -0.1084 0.0369 35382TIP3 H177045 2.261 5.457 14.095 0.7337 -0.5511 -1.1059 35382TIP3 H277046 2.288 5.572 14.189 -0.3378 -1.7219 0.7077 35383TIP3 OH277047 7.341 2.050 10.278 0.5288 -0.1449 0.2221 35383TIP3 H177048 7.423 2.001 10.274 0.5473 -0.1363 0.5136 35383TIP3 H277049 7.277 1.989 10.315 0.8169 0.4014 1.6845 35384TIP3 OH277050 10.373 3.627 9.075 0.0072 0.3300 -0.0128 35384TIP3 H177051 10.416 3.710 9.056 1.0640 0.2236 1.6845 35384TIP3 H277052 10.389 3.573 8.998 3.1262 0.2535 0.5524 35385TIP3 OH277053 9.325 0.154 3.362 -0.0607 0.0295 0.2814 35385TIP3 H177054 9.314 0.070 3.317 -1.7927 1.3764 -2.0258 35385TIP3 H277055 9.418 0.174 3.352 0.4532 -1.6976 1.1652 35386TIP3 OH277056 3.719 3.811 1.708 -0.3482 -0.4591 -0.0084 35386TIP3 H177057 3.707 3.806 1.613 2.7366 0.6466 -0.5655 35386TIP3 H277058 3.728 3.719 1.735 -0.8644 -0.7703 -0.8387 35387TIP3 OH277059 4.313 3.099 4.799 -0.7232 -0.2618 -0.2289 35387TIP3 H177060 4.347 3.150 4.725 -0.1277 -0.6519 -0.2220 35387TIP3 H277061 4.352 3.139 4.876 -2.2511 0.9050 0.0037 35388TIP3 OH277062 8.404 11.657 14.313 -0.4551 -0.3948 0.2945 35388TIP3 H177063 8.403 11.708 14.394 2.2319 2.8724 -1.4529 35388TIP3 H277064 8.463 11.584 14.332 1.1602 1.0150 1.0392 35389TIP3 OH277065 1.626 11.885 1.081 -0.1790 -0.0255 0.1418 35389TIP3 H177066 1.538 11.862 1.051 0.0965 -0.7718 -0.1143 35389TIP3 H277067 1.615 11.969 1.125 -1.1810 -0.5489 0.9312 35390TIP3 OH277068 2.217 10.853 12.045 -0.4164 -0.2256 -0.2902 35390TIP3 H177069 2.209 10.778 12.105 -1.4432 0.0240 -0.0926 35390TIP3 H277070 2.187 10.818 11.961 -2.0347 0.2448 0.0559 35391TIP3 OH277071 4.388 10.734 6.075 -0.1660 -0.3548 -0.0855 35391TIP3 H177072 4.308 10.682 6.087 -0.3018 -0.4039 -1.0926 35391TIP3 H277073 4.360 10.824 6.088 -0.7340 -0.2388 -1.8954 35392TIP3 OH277074 6.435 8.256 14.801 0.3072 -0.1629 0.1903 35392TIP3 H177075 6.488 8.314 14.747 0.3925 0.0803 0.5299 35392TIP3 H277076 6.361 8.232 14.746 2.1007 -2.7062 -1.3210 35393TIP3 OH277077 0.573 0.742 10.489 0.3007 -0.0745 -0.0938 35393TIP3 H177078 0.576 0.649 10.467 0.2373 0.0495 -0.6352 35393TIP3 H277079 0.499 0.750 10.550 -0.6923 -0.1415 -1.2507 35394TIP3 OH277080 4.973 5.372 4.003 -0.4495 -0.4361 -0.3675 35394TIP3 H177081 4.898 5.342 4.055 -2.3419 0.9526 -2.1103 35394TIP3 H277082 4.938 5.443 3.949 2.1734 0.3205 -1.2433 35395TIP3 OH277083 5.451 10.225 12.760 -0.2031 0.4752 0.2800 35395TIP3 H177084 5.392 10.272 12.700 0.1590 1.0125 0.3436 35395TIP3 H277085 5.451 10.278 12.840 -0.7292 -0.2684 0.7852 35396TIP3 OH277086 1.430 2.296 13.907 -0.4152 -0.1377 -0.7670 35396TIP3 H177087 1.391 2.244 13.978 -0.8671 1.7641 0.4544 35396TIP3 H277088 1.363 2.360 13.885 -0.0016 -0.2330 -2.4801 35397TIP3 OH277089 0.866 6.780 5.110 -0.4587 0.2370 -0.4276 35397TIP3 H177090 0.814 6.737 5.041 -1.4277 1.4971 -0.5225 35397TIP3 H277091 0.866 6.717 5.182 -1.3737 -0.1793 -0.7669 35398TIP3 OH277092 11.831 4.549 11.815 0.0965 0.4259 -0.2284 35398TIP3 H177093 11.896 4.567 11.882 0.3298 -0.1093 -0.3020 35398TIP3 H277094 11.772 4.623 11.818 1.2771 1.4231 -0.8480 35399TIP3 OH277095 3.527 11.320 5.785 -1.1567 0.2088 -0.3472 35399TIP3 H177096 3.530 11.299 5.692 0.2824 0.8509 -0.4683 35399TIP3 H277097 3.542 11.414 5.789 0.5763 -0.0690 0.6030 35400TIP3 OH277098 7.687 8.671 1.322 0.2052 0.3491 0.3870 35400TIP3 H177099 7.728 8.718 1.395 0.5853 1.6767 -0.6426 35400TIP3 H277100 7.599 8.652 1.352 -0.1036 2.1161 0.7031 35401TIP3 OH277101 3.099 10.473 10.430 -0.6638 0.0695 0.0899 35401TIP3 H177102 3.159 10.545 10.410 -0.6022 -0.1448 -0.5426 35401TIP3 H277103 3.089 10.475 10.525 -0.5197 0.7942 0.0917 35402TIP3 OH277104 4.822 9.037 14.909 0.0662 0.1209 -0.4610 35402TIP3 H177105 4.890 9.017 14.974 -0.5673 -1.4000 -0.2366 35402TIP3 H277106 4.835 8.973 14.840 -0.9390 0.0037 -0.5601 35403TIP3 OH277107 7.942 1.508 13.993 0.1438 -0.3571 -0.0755 35403TIP3 H177108 7.952 1.458 13.912 -0.4177 -0.6228 0.0151 35403TIP3 H277109 7.982 1.593 13.974 2.4110 -1.2669 0.2060 35404TIP3 OH277110 3.327 2.043 9.243 0.1473 -0.1782 0.0849 35404TIP3 H177111 3.370 2.097 9.309 1.4971 0.2757 -1.1207 35404TIP3 H277112 3.347 1.953 9.269 0.3994 -0.0183 0.4629 35405TIP3 OH277113 10.939 4.334 3.644 -0.6361 0.7524 0.2169 35405TIP3 H177114 10.917 4.413 3.693 1.2287 1.8878 -0.6503 35405TIP3 H277115 10.920 4.356 3.553 -0.2651 0.1343 -0.0200 35406TIP3 OH277116 7.744 1.174 14.635 -0.2953 0.5745 0.1358 35406TIP3 H177117 7.807 1.129 14.579 -0.0582 0.5413 0.4235 35406TIP3 H277118 7.734 1.261 14.595 -0.1863 0.5238 -0.0032 35407TIP3 OH277119 8.290 5.417 3.128 0.3199 0.5259 -0.1806 35407TIP3 H177120 8.314 5.344 3.071 1.6544 1.4240 -0.8179 35407TIP3 H277121 8.195 5.422 3.122 -0.3072 -3.4479 2.7686 35408TIP3 OH277122 8.992 2.980 1.696 -0.2844 -0.1327 0.6256 35408TIP3 H177123 8.980 3.020 1.610 1.5717 -1.7161 -0.4524 35408TIP3 H277124 9.080 3.009 1.723 -0.5174 -0.3190 1.6141 35409TIP3 OH277125 6.385 12.055 1.881 -0.4196 -0.2360 0.0977 35409TIP3 H177126 6.315 12.120 1.887 0.2591 0.5583 -0.3853 35409TIP3 H277127 6.341 11.974 1.855 -1.4733 -0.3433 2.0303 35410TIP3 OH277128 9.139 1.174 9.831 -0.0274 -0.4530 0.6526 35410TIP3 H177129 9.212 1.236 9.832 0.7889 -1.4008 0.9456 35410TIP3 H277130 9.178 1.090 9.855 -0.6621 -1.5904 -1.9275 35411TIP3 OH277131 2.278 9.215 11.518 -0.4247 0.3533 -0.0859 35411TIP3 H177132 2.364 9.188 11.548 -0.5994 1.7744 1.9154 35411TIP3 H277133 2.276 9.192 11.425 2.5882 1.4539 -0.5212 35412TIP3 OH277134 10.903 4.642 5.463 -0.0375 -0.0796 0.5257 35412TIP3 H177135 10.815 4.607 5.477 0.4618 -0.9016 1.8485 35412TIP3 H277136 10.912 4.649 5.368 -1.4330 -0.2200 0.3686 35413TIP3 OH277137 0.667 7.598 15.115 0.0970 0.4885 -0.1907 35413TIP3 H177138 0.662 7.502 15.115 -0.3866 0.4824 1.5183 35413TIP3 H277139 0.749 7.618 15.069 -0.7282 -0.6339 -2.2823 35414TIP3 OH277140 11.997 9.743 10.346 -0.3014 0.3543 0.0539 35414TIP3 H177141 12.047 9.694 10.281 -1.1995 -0.0396 -0.3536 35414TIP3 H277142 12.035 9.830 10.346 1.5256 -0.3885 0.9899 35415TIP3 OH277143 6.648 4.157 1.451 -0.5807 -0.4386 0.0750 35415TIP3 H177144 6.665 4.066 1.427 -0.5103 -0.0866 -1.2952 35415TIP3 H277145 6.683 4.166 1.540 1.1855 -1.2489 -0.4910 35416TIP3 OH277146 6.460 2.040 12.002 -0.1963 -0.1137 -0.4838 35416TIP3 H177147 6.468 2.027 11.908 0.0235 0.6822 -0.5852 35416TIP3 H277148 6.539 2.001 12.039 0.0753 0.2235 -0.7033 35417TIP3 OH277149 0.848 3.895 15.232 0.6223 0.2800 -0.0969 35417TIP3 H177150 0.821 3.861 15.147 -1.6222 1.1843 0.2081 35417TIP3 H277151 0.940 3.921 15.219 0.6421 -0.5491 -1.9203 35418TIP3 OH277152 11.333 10.254 3.399 -0.5630 0.3719 -0.2682 35418TIP3 H177153 11.305 10.219 3.483 -4.2101 1.4467 -0.8900 35418TIP3 H277154 11.262 10.234 3.338 1.7685 -0.0532 -3.0934 35419TIP3 OH277155 3.937 0.283 11.969 -0.5005 -0.9734 0.6011 35419TIP3 H177156 3.879 0.313 11.899 -1.5678 -1.4910 1.2400 35419TIP3 H277157 3.998 0.356 11.983 -2.3153 0.4747 1.3479 35420TIP3 OH277158 6.646 0.779 13.277 0.6294 0.2508 -0.0090 35420TIP3 H177159 6.698 0.703 13.302 0.7221 0.1587 -0.4719 35420TIP3 H277160 6.556 0.755 13.299 0.9242 1.1255 2.5802 35421TIP3 OH277161 8.534 5.547 2.742 0.1348 0.2540 0.0322 35421TIP3 H177162 8.454 5.595 2.719 0.7479 1.1451 -0.2809 35421TIP3 H277163 8.605 5.597 2.703 0.9524 0.0788 1.2267 35422TIP3 OH277164 11.854 11.934 4.398 0.2344 -0.5197 0.1033 35422TIP3 H177165 11.926 11.882 4.434 0.4667 0.6179 1.3893 35422TIP3 H277166 11.894 11.986 4.328 0.6539 -0.0063 0.7084 35423TIP3 OH277167 4.730 11.734 2.852 -1.2263 0.3467 1.0945 35423TIP3 H177168 4.737 11.651 2.805 -0.8949 1.7253 -1.4493 35423TIP3 H277169 4.820 11.764 2.863 -1.4042 1.1105 0.5455 35424TIP3 OH277170 3.505 11.148 3.107 0.8977 0.0674 0.3402 35424TIP3 H177171 3.549 11.216 3.056 -0.8304 0.7012 -0.3665 35424TIP3 H277172 3.434 11.193 3.151 -1.2811 -1.4771 -1.3676 35425TIP3 OH277173 11.527 7.105 1.471 -0.3668 0.1300 0.1975 35425TIP3 H177174 11.453 7.048 1.490 -0.5019 0.0118 -0.6410 35425TIP3 H277175 11.503 7.150 1.390 0.0671 0.8079 0.4298 35426TIP3 OH277176 5.301 11.501 1.691 -0.8096 -0.3595 -0.1483 35426TIP3 H177177 5.322 11.428 1.634 -1.3411 -0.2842 -0.4458 35426TIP3 H277178 5.214 11.530 1.663 -0.9722 -0.1588 0.5245 35427TIP3 OH277179 0.911 3.193 3.045 -0.2640 0.2797 0.1951 35427TIP3 H177180 0.823 3.227 3.060 0.2090 1.2738 0.7887 35427TIP3 H277181 0.918 3.186 2.950 0.2991 3.8053 -0.1552 35428TIP3 OH277182 4.132 1.145 13.267 -0.0565 0.5169 0.3282 35428TIP3 H177183 4.220 1.155 13.304 -0.0374 2.6958 -0.1398 35428TIP3 H277184 4.146 1.127 13.175 -0.1282 -1.7327 0.7124 35429TIP3 OH277185 5.426 9.559 2.347 -0.7457 0.3706 0.1451 35429TIP3 H177186 5.424 9.625 2.277 -0.6603 -0.7340 -0.9274 35429TIP3 H277187 5.381 9.601 2.420 -1.2427 1.3903 -0.7177 35430TIP3 OH277188 7.518 4.662 10.231 -0.3207 -0.0692 0.2931 35430TIP3 H177189 7.525 4.609 10.152 0.0842 -0.5226 0.6196 35430TIP3 H277190 7.472 4.741 10.204 0.2950 0.0263 -0.5158 35431TIP3 OH277191 7.208 10.258 14.210 0.3135 -0.3078 0.4051 35431TIP3 H177192 7.195 10.164 14.218 2.3858 -0.5614 1.6104 35431TIP3 H277193 7.251 10.283 14.292 0.6483 1.5241 -0.2768 35432TIP3 OH277194 11.385 9.437 5.563 0.1185 0.2560 -0.7188 35432TIP3 H177195 11.480 9.429 5.576 0.1250 1.5479 0.2288 35432TIP3 H277196 11.352 9.471 5.646 -1.0652 0.6349 -1.3197 35433TIP3 OH277197 7.547 10.240 10.828 0.5191 0.2802 -0.0025 35433TIP3 H177198 7.611 10.223 10.897 0.7066 1.1664 0.0605 35433TIP3 H277199 7.463 10.215 10.867 0.4318 2.0954 1.1039 35434TIP3 OH277200 9.419 4.738 11.376 0.4517 0.5163 -0.1965 35434TIP3 H177201 9.416 4.700 11.464 0.8689 1.4543 0.2308 35434TIP3 H277202 9.451 4.827 11.389 -4.3488 2.6064 -0.6521 35435TIP3 OH277203 10.156 3.661 13.978 0.3780 0.4091 0.4930 35435TIP3 H177204 10.246 3.629 13.972 -0.1597 -1.1906 0.2550 35435TIP3 H277205 10.146 3.691 14.068 1.1460 0.6142 0.5122 35436TIP3 OH277206 6.413 4.877 11.463 -0.2225 -1.0456 -0.8659 35436TIP3 H177207 6.460 4.801 11.497 -0.7374 -0.2243 1.8924 35436TIP3 H277208 6.482 4.934 11.429 0.3858 -1.6810 -0.7141 35437TIP3 OH277209 12.037 0.152 12.324 -0.8084 0.1673 0.0087 35437TIP3 H177210 12.017 0.244 12.309 -1.6954 0.3138 1.7723 35437TIP3 H277211 12.123 0.139 12.284 -0.6832 1.7471 -0.2957 35438TIP3 OH277212 4.348 4.503 3.278 -0.0920 0.2700 0.2907 35438TIP3 H177213 4.305 4.542 3.202 -0.1825 -0.5210 -0.0730 35438TIP3 H277214 4.298 4.424 3.297 1.2087 -0.7074 -0.1764 35439TIP3 OH277215 11.500 1.925 14.678 -0.5602 -0.0999 -0.2897 35439TIP3 H177216 11.511 2.005 14.730 2.8734 -0.0329 -0.8971 35439TIP3 H277217 11.472 1.957 14.592 1.6857 0.6458 -0.8079 35440TIP3 OH277218 4.112 4.266 1.644 -0.0282 -0.1668 0.0316 35440TIP3 H177219 4.049 4.336 1.629 0.0729 0.1027 0.8054 35440TIP3 H277220 4.066 4.205 1.702 0.0875 -0.4462 -0.1708 35441TIP3 OH277221 7.951 11.817 4.340 0.2092 0.0413 0.3726 35441TIP3 H177222 7.908 11.763 4.406 -0.7808 0.7638 0.3580 35441TIP3 H277223 7.962 11.903 4.382 0.7625 0.1370 0.0416 35442TIP3 OH277224 11.040 4.384 4.389 0.3931 0.0388 0.2409 35442TIP3 H177225 11.002 4.344 4.311 1.1974 0.5287 -0.4036 35442TIP3 H277226 11.131 4.354 4.390 0.1799 -0.6521 1.4611 35443TIP3 OH277227 10.867 6.531 12.477 -0.3675 0.0556 -0.2154 35443TIP3 H177228 10.924 6.582 12.420 0.2324 0.6083 0.8513 35443TIP3 H277229 10.793 6.590 12.495 -0.5310 -0.0993 -0.3773 35444TIP3 OH277230 7.982 9.894 9.703 -0.2404 -0.1706 0.4041 35444TIP3 H177231 8.039 9.970 9.690 0.0593 -0.2691 1.0904 35444TIP3 H277232 8.006 9.835 9.632 -0.4539 0.3610 -0.1165 35445TIP3 OH277233 6.059 1.622 0.720 0.7781 0.1613 0.1204 35445TIP3 H177234 5.988 1.609 0.783 0.4692 0.5783 -0.1377 35445TIP3 H277235 6.096 1.707 0.743 1.3209 -0.1356 0.3711 35446TIP3 OH277236 2.935 8.739 11.939 0.0483 0.3685 0.0874 35446TIP3 H177237 2.927 8.713 11.847 -0.0360 0.0057 0.1931 35446TIP3 H277238 2.881 8.675 11.986 2.8204 -1.6636 0.7609 35447TIP3 OH277239 0.546 0.406 10.238 -0.0954 0.0442 -0.0554 35447TIP3 H177240 0.583 0.328 10.197 0.6843 1.6207 -2.5841 35447TIP3 H277241 0.468 0.425 10.186 -1.0494 0.1932 1.4022 35448TIP3 OH277242 1.385 11.991 0.579 -0.1442 -0.3264 0.0922 35448TIP3 H177243 1.439 11.930 0.628 -0.8422 -1.8878 -0.9850 35448TIP3 H277244 1.298 11.984 0.619 -0.1564 0.1786 0.1555 35449TIP3 OH277245 5.047 5.237 12.038 -0.0765 0.5142 0.6584 35449TIP3 H177246 5.119 5.177 12.058 -0.4591 0.7185 2.9156 35449TIP3 H277247 4.985 5.223 12.109 -1.7597 1.1665 -0.6333 35450TIP3 OH277248 7.415 5.513 11.516 -0.1667 -0.1858 -0.2217 35450TIP3 H177249 7.510 5.509 11.527 -0.1542 -0.9836 -0.5743 35450TIP3 H277250 7.382 5.437 11.564 -0.8898 1.6822 2.4416 35451TIP3 OH277251 1.453 10.598 11.038 0.7907 0.2869 0.3220 35451TIP3 H177252 1.462 10.554 11.122 -0.8322 1.3724 1.1112 35451TIP3 H277253 1.539 10.637 11.021 1.2688 -0.3430 1.2117 35452TIP3 OH277254 4.961 9.926 0.370 0.0588 0.0431 -0.3109 35452TIP3 H177255 4.971 9.871 0.292 -1.8945 0.1662 -0.6897 35452TIP3 H277256 4.952 9.863 0.442 -1.3536 -0.1629 -0.6366 35453TIP3 OH277257 2.269 3.450 14.340 -0.9512 0.1223 -0.3506 35453TIP3 H177258 2.186 3.464 14.294 -1.6691 -0.6732 0.6469 35453TIP3 H277259 2.289 3.535 14.379 -2.1081 -0.0433 0.6517 35454TIP3 OH277260 9.563 8.159 11.295 0.0257 -0.0817 -0.0980 35454TIP3 H177261 9.625 8.088 11.281 -0.3209 -0.5055 0.4767 35454TIP3 H277262 9.570 8.213 11.217 1.0407 -0.1828 -0.0921 35455TIP3 OH277263 6.420 3.142 9.448 -0.8399 0.0550 -0.2394 35455TIP3 H177264 6.372 3.224 9.461 -2.0512 -0.7448 0.4853 35455TIP3 H277265 6.419 3.128 9.353 -1.8880 0.1566 -0.2562 35456TIP3 OH277266 8.251 0.277 12.582 -0.6466 -0.0716 -0.4974 35456TIP3 H177267 8.306 0.323 12.519 0.6019 -0.1770 0.4947 35456TIP3 H277268 8.270 0.184 12.568 1.4837 -0.0455 1.5767 35457TIP3 OH277269 8.690 11.376 9.853 -0.0802 0.1939 -0.0073 35457TIP3 H177270 8.694 11.331 9.768 -0.7629 -0.1093 0.1134 35457TIP3 H277271 8.653 11.311 9.913 0.9345 0.2072 0.6681 35458TIP3 OH277272 11.167 10.326 14.892 0.3247 -0.1676 0.2124 35458TIP3 H177273 11.108 10.324 14.817 -0.4507 -1.2779 0.8207 35458TIP3 H277274 11.132 10.259 14.952 0.8059 0.8067 1.6409 35459TIP3 OH277275 4.169 4.556 12.813 -0.0223 -0.7210 -0.2106 35459TIP3 H177276 4.251 4.507 12.801 0.2231 -0.0621 -1.2865 35459TIP3 H277277 4.136 4.570 12.724 -1.1088 -0.6230 0.1897 35460TIP3 OH277278 8.223 3.327 0.184 0.3655 0.2592 0.3000 35460TIP3 H177279 8.307 3.344 0.227 0.9677 1.9528 -1.4431 35460TIP3 H277280 8.164 3.392 0.220 0.4306 0.5885 -0.1777 35461TIP3 OH277281 12.113 6.039 2.698 0.1337 0.0427 -0.0130 35461TIP3 H177282 0.049 6.028 2.772 -0.2705 1.5931 0.5887 35461TIP3 H277283 0.044 6.024 2.621 1.0275 0.2771 0.5585 35462TIP3 OH277284 4.158 2.758 12.018 -0.0462 -0.4699 0.0420 35462TIP3 H177285 4.162 2.721 12.106 -1.0859 -0.9564 -0.1015 35462TIP3 H277286 4.233 2.819 12.014 -0.0863 -0.3146 1.3062 35463TIP3 OH277287 6.457 4.816 10.541 -0.4436 -0.7535 0.1265 35463TIP3 H177288 6.489 4.903 10.564 -0.6788 -0.2672 -1.2576 35463TIP3 H277289 6.441 4.772 10.624 1.2475 -0.0614 0.8586 35464TIP3 OH277290 2.624 0.582 13.589 -0.1423 -0.0455 -0.1158 35464TIP3 H177291 2.636 0.504 13.535 3.2665 0.1872 0.0721 35464TIP3 H277292 2.624 0.550 13.679 0.4440 0.0720 -0.0688 35465TIP3 OH277293 3.661 11.856 11.700 0.4029 0.0047 0.0904 35465TIP3 H177294 3.575 11.847 11.659 -0.4689 0.8822 1.6119 35465TIP3 H277295 3.707 11.775 11.677 -0.3964 -0.0037 -1.6803 35466TIP3 OH277296 11.775 2.455 11.276 0.3129 0.1178 0.4791 35466TIP3 H177297 11.733 2.510 11.342 -0.5079 -1.0545 0.9690 35466TIP3 H277298 11.810 2.381 11.325 -0.1636 -0.6877 -0.3718 35467TIP3 OH277299 12.102 3.097 5.914 0.0768 -0.2513 -0.1110 35467TIP3 H177300 12.064 3.177 5.878 -0.7019 0.0444 1.2822 35467TIP3 H277301 12.089 3.032 5.845 -1.0576 0.3612 -0.5170 35468TIP3 OH277302 2.135 3.102 10.226 -0.5826 0.6887 -0.3765 35468TIP3 H177303 2.134 3.089 10.131 2.4944 -1.0754 -0.2875 35468TIP3 H277304 2.072 3.173 10.241 -1.1911 1.0206 -3.6918 35469TIP3 OH277305 9.735 7.780 15.289 0.4626 0.5525 -0.1313 35469TIP3 H177306 9.758 7.873 15.288 -1.0257 0.9443 -0.1232 35469TIP3 H277307 9.817 7.735 15.267 1.3313 1.8254 0.3490 35470TIP3 OH277308 11.206 5.396 1.700 -0.2765 -0.0394 -0.7927 35470TIP3 H177309 11.258 5.343 1.761 0.5239 2.6870 1.0374 35470TIP3 H277310 11.115 5.375 1.723 -0.0564 1.7787 2.3730 35471TIP3 OH277311 0.954 4.593 0.562 0.0345 0.7251 -0.2968 35471TIP3 H177312 0.890 4.637 0.618 0.6247 0.3703 0.6671 35471TIP3 H277313 0.978 4.660 0.497 -0.7245 1.1096 -0.1916 35472TIP3 OH277314 11.282 2.715 11.248 -0.1876 0.1247 0.0663 35472TIP3 H177315 11.308 2.656 11.319 1.3154 -1.3615 -1.6505 35472TIP3 H277316 11.351 2.781 11.246 -1.2851 1.3795 1.2429 35473TIP3 OH277317 4.268 4.931 14.566 0.2262 -0.1408 0.3044 35473TIP3 H177318 4.253 4.996 14.634 0.1366 0.3655 -0.1930 35473TIP3 H277319 4.332 4.871 14.603 1.4647 1.0894 0.2178 35474TIP3 OH277320 5.194 8.232 14.461 -0.3673 -0.8755 -0.2073 35474TIP3 H177321 5.174 8.300 14.524 -0.1746 -0.5101 -0.5383 35474TIP3 H277322 5.287 8.241 14.444 -0.6111 -0.3165 -1.3034 35475TIP3 OH277323 6.436 9.999 2.452 0.0276 0.3049 0.0674 35475TIP3 H177324 6.467 9.977 2.364 -0.4016 -0.8961 0.1982 35475TIP3 H277325 6.505 10.054 2.489 1.3596 -1.1403 -0.1614 35476TIP3 OH277326 11.842 11.236 1.012 -0.2440 0.0029 0.0010 35476TIP3 H177327 11.747 11.238 1.000 -0.1453 1.3794 -0.6306 35476TIP3 H277328 11.871 11.159 0.962 -0.7405 1.1345 -2.1548 35477TIP3 OH277329 1.290 0.856 5.693 -0.1867 0.0184 0.3383 35477TIP3 H177330 1.286 0.848 5.597 0.0971 -0.6305 0.3816 35477TIP3 H277331 1.241 0.780 5.725 0.0749 0.0090 0.7133 35478TIP3 OH277332 11.677 8.659 5.549 0.5980 0.3135 -0.3066 35478TIP3 H177333 11.688 8.727 5.616 -0.1317 0.6554 -0.5250 35478TIP3 H277334 11.596 8.682 5.505 -0.2515 -1.3116 0.3255 35479TIP3 OH277335 9.763 3.293 4.249 0.4804 0.6549 0.7956 35479TIP3 H177336 9.718 3.240 4.314 2.0248 -1.6498 0.1401 35479TIP3 H277337 9.740 3.252 4.165 0.0941 2.3415 0.0452 35480TIP3 OH277338 11.854 11.287 5.290 0.0670 0.3828 0.2748 35480TIP3 H177339 11.805 11.318 5.366 -0.9907 -1.1763 0.2766 35480TIP3 H277340 11.926 11.235 5.326 -0.9435 -1.0989 0.2597 35481TIP3 OH277341 8.064 2.574 5.440 0.1559 -0.5663 -0.6215 35481TIP3 H177342 8.145 2.524 5.435 -0.9113 -2.5212 0.3260 35481TIP3 H277343 8.038 2.587 5.349 1.5172 0.1093 -0.9376 35482TIP3 OH277344 9.182 1.711 10.444 -0.2964 -0.5664 0.2565 35482TIP3 H177345 9.150 1.794 10.477 0.6674 -0.8709 2.1242 35482TIP3 H277346 9.118 1.647 10.473 -0.6910 -0.5677 -0.5961 35483TIP3 OH277347 6.420 5.053 3.920 0.2202 0.3578 -0.0006 35483TIP3 H177348 6.491 5.065 3.984 0.3497 -3.7257 0.8651 35483TIP3 H277349 6.343 5.091 3.962 0.8615 0.1877 1.3831 35484TIP3 OH277350 1.866 10.098 13.247 -0.4181 0.1072 -0.2452 35484TIP3 H177351 1.917 10.138 13.318 -1.0232 -0.2513 0.4116 35484TIP3 H277352 1.808 10.036 13.292 -1.2931 0.3685 -0.9892 35485TIP3 OH277353 4.297 7.862 5.116 -0.5085 -0.1883 -0.7471 35485TIP3 H177354 4.323 7.811 5.039 0.3930 -3.1565 1.2953 35485TIP3 H277355 4.379 7.899 5.148 -0.6758 0.0391 -0.5821 35486TIP3 OH277356 4.889 0.082 4.646 0.1589 0.5143 0.2035 35486TIP3 H177357 4.808 0.130 4.661 -1.2500 -1.6715 -0.0198 35486TIP3 H277358 4.895 0.072 4.551 0.9136 0.9837 0.1903 35487TIP3 OH277359 10.379 2.708 10.184 0.1206 0.3595 0.0289 35487TIP3 H177360 10.384 2.772 10.114 -0.6156 -0.2214 -0.5716 35487TIP3 H277361 10.461 2.659 10.178 0.9969 1.6582 0.9261 35488TIP3 OH277362 3.334 5.093 0.423 -1.0445 -0.0110 0.0371 35488TIP3 H177363 3.301 5.015 0.378 -0.6966 -0.3938 0.4331 35488TIP3 H277364 3.429 5.088 0.413 -1.0668 0.8522 -0.7232 35489TIP3 OH277365 5.867 5.126 2.723 0.0280 -0.1188 0.2672 35489TIP3 H177366 5.900 5.209 2.688 0.0369 -0.3738 -0.3432 35489TIP3 H277367 5.920 5.110 2.801 1.0542 -0.2934 -0.4433 35490TIP3 OH277368 6.381 9.599 13.964 -0.7252 0.7336 -0.4224 35490TIP3 H177369 6.394 9.505 13.961 0.3450 0.7107 2.1072 35490TIP3 H277370 6.469 9.635 13.972 -1.0755 2.0219 -1.9249 35491TIP3 OH277371 1.512 1.560 2.630 0.2231 0.2472 0.8263 35491TIP3 H177372 1.448 1.588 2.565 0.5589 -0.1662 0.3096 35491TIP3 H277373 1.597 1.584 2.593 0.5336 -1.4573 0.3353 35492TIP3 OH277374 1.877 0.004 4.245 0.0638 0.1994 0.3840 35492TIP3 H177375 1.953 0.059 4.229 1.8568 -1.3203 2.9108 35492TIP3 H277376 1.898 12.045 4.201 -0.3682 -0.0565 0.6536 35493TIP3 OH277377 6.522 4.899 3.093 0.0940 0.5588 0.5918 35493TIP3 H177378 6.596 4.934 3.044 0.1410 -0.3361 -0.0035 35493TIP3 H277379 6.468 4.976 3.113 0.7668 1.1089 0.3300 35494TIP3 OH277380 6.281 11.613 12.843 0.2572 0.0048 0.9211 35494TIP3 H177381 6.314 11.678 12.905 0.7861 1.5518 -0.8909 35494TIP3 H277382 6.228 11.663 12.781 0.8028 -1.2599 -0.6290 35495TIP3 OH277383 9.929 3.249 14.079 -0.0718 -0.1535 -0.5040 35495TIP3 H177384 9.932 3.326 14.022 0.6034 -1.2527 -1.9949 35495TIP3 H277385 9.934 3.285 14.168 1.2107 1.4749 -1.1959 35496TIP3 OH277386 4.315 1.127 9.768 -0.0230 0.3308 -0.1229 35496TIP3 H177387 4.222 1.107 9.778 0.5082 -2.6832 -0.3564 35496TIP3 H277388 4.326 1.145 9.675 -0.5322 1.9290 0.0999 35497TIP3 OH277389 4.618 11.030 0.833 0.4560 -0.1766 -0.3449 35497TIP3 H177390 4.647 11.121 0.826 1.2161 -0.4003 -0.1361 35497TIP3 H277391 4.695 10.978 0.811 -0.1062 -0.7734 -0.9475 35498TIP3 OH277392 11.503 3.560 9.766 0.1061 0.1371 0.2324 35498TIP3 H177393 11.453 3.479 9.773 -0.8021 0.3191 -2.9936 35498TIP3 H277394 11.438 3.630 9.775 0.4696 0.4675 0.3324 35499TIP3 OH277395 0.730 11.923 9.938 0.6433 0.0900 -0.0877 35499TIP3 H177396 0.780 12.004 9.934 3.2285 -1.4369 -0.7954 35499TIP3 H277397 0.762 11.871 9.865 -1.6942 -1.2199 -0.2931 35500TIP3 OH277398 0.923 1.181 11.128 -0.3224 -0.4886 -0.2810 35500TIP3 H177399 0.833 1.191 11.097 -1.1678 -1.6392 1.6199 35500TIP3 H277400 0.914 1.142 11.214 2.0109 -0.1277 0.1849 35501TIP3 OH277401 10.791 10.999 0.661 -0.5350 -0.0660 -0.5246 35501TIP3 H177402 10.845 10.958 0.594 0.1178 0.8170 -0.5577 35501TIP3 H277403 10.831 10.971 0.744 0.0915 0.7057 -0.5503 35502TIP3 OH277404 10.768 11.901 12.690 -0.5634 -0.0431 0.2497 35502TIP3 H177405 10.745 11.968 12.626 0.1067 0.2233 0.2800 35502TIP3 H277406 10.795 11.825 12.637 -0.7953 -0.1037 0.2178 35503TIP3 OH277407 1.478 2.795 0.862 0.1162 -0.0068 0.0946 35503TIP3 H177408 1.424 2.746 0.801 0.4636 1.0112 -1.0588 35503TIP3 H277409 1.568 2.777 0.835 0.2355 1.9283 -0.9161 35504TIP3 OH277410 10.259 4.873 2.265 -0.0480 0.0620 -0.1554 35504TIP3 H177411 10.281 4.804 2.327 0.6555 2.1408 2.0516 35504TIP3 H277412 10.165 4.864 2.251 -0.1577 -0.6741 0.9543 35505TIP3 OH277413 8.060 10.909 3.692 -0.2894 0.0911 1.0173 35505TIP3 H177414 8.002 10.835 3.676 -0.5906 0.4473 0.4158 35505TIP3 H277415 8.102 10.889 3.776 -2.1628 0.3872 2.0965 35506TIP3 OH277416 5.792 1.934 9.958 0.7381 0.1366 -0.0678 35506TIP3 H177417 5.768 2.009 10.012 0.4161 -0.4175 0.5660 35506TIP3 H277418 5.727 1.935 9.887 -0.0305 -0.2456 0.6085 35507TIP3 OH277419 9.599 1.375 0.062 -0.2395 0.4426 -0.5814 35507TIP3 H177420 9.674 1.409 0.014 -0.3983 1.8684 0.1273 35507TIP3 H277421 9.636 1.318 0.129 0.1507 0.5121 -0.7374 35508TIP3 OH277422 9.405 6.149 3.827 -0.2914 -0.3677 -0.1275 35508TIP3 H177423 9.434 6.185 3.744 -0.5994 -0.2987 -0.2048 35508TIP3 H277424 9.478 6.094 3.856 -0.8487 -1.7815 -1.2801 35509TIP3 OH277425 11.351 1.729 4.118 0.0926 0.7154 0.3349 35509TIP3 H177426 11.328 1.820 4.101 -2.6130 0.3822 1.6100 35509TIP3 H277427 11.267 1.685 4.128 1.2801 -2.1615 -1.2045 35510TIP3 OH277428 10.532 9.586 12.543 0.1701 -0.0935 0.0839 35510TIP3 H177429 10.496 9.560 12.628 -0.7690 1.1732 0.1064 35510TIP3 H277430 10.585 9.663 12.563 0.1043 0.0909 -0.4552 35511TIP3 OH277431 6.973 3.361 2.333 -0.1045 0.2536 -0.1247 35511TIP3 H177432 7.060 3.354 2.373 -0.1017 1.0681 0.0208 35511TIP3 H277433 6.982 3.431 2.269 -0.7119 0.4871 0.0413 35512TIP3 OH277434 1.615 4.705 13.385 -0.2400 1.0275 -0.2196 35512TIP3 H177435 1.610 4.613 13.362 -1.1827 1.0457 -0.1356 35512TIP3 H277436 1.584 4.752 13.308 -2.7615 1.1159 0.7652 35513TIP3 OH277437 1.779 6.830 1.639 0.2958 -0.0026 -0.1419 35513TIP3 H177438 1.683 6.831 1.631 0.3610 -0.4638 -1.0767 35513TIP3 H277439 1.810 6.813 1.551 1.2316 -0.5901 0.2908 35514TIP3 OH277440 11.264 9.212 0.071 0.8129 0.3196 -0.1325 35514TIP3 H177441 11.333 9.165 0.118 0.9146 1.1778 0.6007 35514TIP3 H277442 11.186 9.200 0.125 0.8061 0.8734 -0.0222 35515TIP3 OH277443 11.330 0.424 9.340 0.0989 0.0446 0.0140 35515TIP3 H177444 11.380 0.379 9.272 0.0120 1.3151 -0.9318 35515TIP3 H277445 11.247 0.446 9.299 -0.6778 -0.7112 1.1061 35516TIP3 OH277446 6.612 11.963 2.024 0.5045 0.4960 -0.3488 35516TIP3 H177447 6.574 11.886 2.066 0.2229 0.0444 -1.3883 35516TIP3 H277448 6.541 11.997 1.968 0.6745 1.4249 -0.0118 35517TIP3 OH277449 5.645 10.854 12.980 -0.3429 0.2485 -0.1965 35517TIP3 H177450 5.661 10.763 12.955 -0.6433 -0.3222 1.5724 35517TIP3 H277451 5.551 10.858 12.998 -0.0313 0.4004 1.5769 35518TIP3 OH277452 0.628 9.445 4.981 0.1249 -0.1034 0.2653 35518TIP3 H177453 0.563 9.502 5.023 -1.7630 -0.5781 -1.8556 35518TIP3 H277454 0.598 9.356 5.001 0.0726 -0.3254 -0.7643 35519TIP3 OH277455 11.059 5.153 12.994 -0.1619 -0.1974 0.6594 35519TIP3 H177456 11.112 5.079 13.024 -0.5953 -1.1218 -0.7378 35519TIP3 H277457 11.001 5.172 13.068 1.8591 0.6716 2.1204 35520TIP3 OH277458 4.163 6.109 1.429 0.2402 0.1759 -0.2624 35520TIP3 H177459 4.155 6.045 1.358 0.7120 -0.6381 0.4006 35520TIP3 H277460 4.195 6.188 1.386 2.8679 -0.9974 -0.6459 35521TIP3 OH277461 4.813 8.213 14.400 -0.9902 0.2948 0.1410 35521TIP3 H177462 4.864 8.154 14.456 -0.6680 -1.8583 -2.2575 35521TIP3 H277463 4.861 8.295 14.402 -0.9021 0.2775 2.7997 35522TIP3 OH277464 9.309 6.135 4.476 -0.0074 0.4141 -0.6364 35522TIP3 H177465 9.352 6.087 4.406 0.5671 -0.3519 0.2268 35522TIP3 H277466 9.378 6.153 4.539 -0.9874 -1.2661 1.0209 35523TIP3 OH277467 11.416 8.612 3.833 -0.3082 -0.1355 -0.3157 35523TIP3 H177468 11.488 8.575 3.783 -0.5155 -1.1388 0.1097 35523TIP3 H277469 11.384 8.540 3.887 -2.4371 -0.0574 -1.3903 35524TIP3 OH277470 11.036 6.695 12.345 -0.1226 0.5659 0.1608 35524TIP3 H177471 11.069 6.629 12.283 -1.0686 -0.6765 0.9139 35524TIP3 H277472 11.094 6.689 12.420 -0.9112 -0.3217 0.7312 35525TIP3 OH277473 11.066 10.085 14.576 -0.0525 0.1543 -0.2306 35525TIP3 H177474 11.031 10.000 14.552 -0.4611 -0.1774 1.3705 35525TIP3 H277475 11.098 10.074 14.666 1.3476 1.2766 -0.5451 35526TIP3 OH277476 0.716 2.121 3.635 0.4100 0.1135 -0.2747 35526TIP3 H177477 0.702 2.213 3.656 -1.1883 -0.2462 0.3556 35526TIP3 H277478 0.805 2.118 3.600 -0.2741 2.2312 -2.4074 35527TIP3 OH277479 11.405 2.057 11.551 0.0736 1.2265 0.6164 35527TIP3 H177480 11.484 2.105 11.526 0.2132 0.9364 0.4884 35527TIP3 H277481 11.436 1.991 11.613 0.3402 -0.3937 -1.1356 35528TIP3 OH277482 4.768 7.290 10.572 -0.3953 0.3379 -0.5137 35528TIP3 H177483 4.715 7.275 10.493 0.4498 0.4229 -1.1061 35528TIP3 H277484 4.727 7.235 10.639 -0.5119 -0.5336 -1.2802 35529TIP3 OH277485 11.384 10.731 4.209 -0.6308 0.0406 0.4065 35529TIP3 H177486 11.297 10.737 4.169 -0.7304 0.4493 0.6771 35529TIP3 H277487 11.406 10.822 4.231 0.4806 0.1391 -0.9766 35530TIP3 OH277488 10.945 3.228 14.459 0.2960 0.4805 -0.2324 35530TIP3 H177489 10.861 3.254 14.422 0.1870 0.6379 0.1249 35530TIP3 H277490 10.929 3.218 14.553 -0.1478 -2.7658 -0.5489 35531TIP3 OH277491 3.775 5.219 14.662 0.0843 -0.1724 -0.0983 35531TIP3 H177492 3.859 5.226 14.616 -0.7011 -2.2812 -2.0886 35531TIP3 H277493 3.785 5.144 14.720 -0.9502 -1.8235 -1.9004 35532TIP3 OH277494 4.347 0.018 0.802 -0.2681 0.5715 -0.0383 35532TIP3 H177495 4.392 12.065 0.768 1.1969 1.8637 -1.1582 35532TIP3 H277496 4.270 0.028 0.747 -2.0750 -1.6508 1.8834 35533TIP3 OH277497 1.854 1.194 4.814 -0.2097 -0.7394 -0.3231 35533TIP3 H177498 1.841 1.104 4.785 -1.6636 0.2087 -2.9972 35533TIP3 H277499 1.818 1.196 4.902 0.7356 -2.9404 0.1939 35534TIP3 OH277500 9.804 1.299 0.598 0.5379 -0.3850 -1.0552 35534TIP3 H177501 9.820 1.364 0.666 -0.8071 -0.8421 -0.2547 35534TIP3 H277502 9.889 1.260 0.581 0.8577 -0.5333 0.6706 35535TIP3 OH277503 7.101 8.976 15.022 0.2489 -0.0516 0.2678 35535TIP3 H177504 7.031 8.941 14.967 0.6622 -1.5172 0.6516 35535TIP3 H277505 7.122 9.061 14.982 -0.8092 -0.1960 -0.6486 35536TIP3 OH277506 3.930 4.066 13.803 0.1535 0.0306 0.3164 35536TIP3 H177507 3.854 4.014 13.829 1.7574 -3.2801 -1.1039 35536TIP3 H277508 3.893 4.138 13.751 -2.1993 0.8648 2.8714 35537TIP3 OH277509 1.780 5.528 13.753 0.3447 -0.1718 0.0467 35537TIP3 H177510 1.863 5.512 13.707 -0.4984 -0.7417 -1.3382 35537TIP3 H277511 1.721 5.562 13.685 -0.5886 0.1241 0.9865 35538TIP3 OH277512 11.650 10.669 15.389 0.4879 -0.3524 0.5273 35538TIP3 H177513 11.745 10.660 15.377 0.5345 -0.7904 1.1368 35538TIP3 H277514 11.635 10.763 15.391 0.8493 -0.2771 0.0056 35539TIP3 OH277515 8.770 8.865 14.863 -0.4354 0.7120 -0.0733 35539TIP3 H177516 8.730 8.793 14.814 -2.0093 0.8597 0.9219 35539TIP3 H277517 8.827 8.909 14.799 -0.0974 -0.8855 -0.9243 35540TIP3 OH277518 8.356 2.320 1.934 -0.0808 -0.0501 0.5456 35540TIP3 H177519 8.360 2.414 1.917 -3.5667 0.0239 -0.5172 35540TIP3 H277520 8.443 2.288 1.910 0.9506 2.7490 0.1693 35541TIP3 OH277521 0.299 8.320 12.820 0.4570 -0.9041 0.0408 35541TIP3 H177522 0.298 8.241 12.766 -1.8580 -1.8955 1.3805 35541TIP3 H277523 0.381 8.314 12.869 0.9192 -1.7854 -0.7918 35542TIP3 OH277524 2.012 6.538 5.414 -0.5299 0.0227 -0.4175 35542TIP3 H177525 1.999 6.630 5.391 -1.5626 0.2943 1.0756 35542TIP3 H277526 2.052 6.540 5.501 0.8791 -0.9538 -1.0129 35543TIP3 OH277527 0.576 11.389 14.203 -0.6410 0.6389 0.8654 35543TIP3 H177528 0.557 11.400 14.296 0.5254 6.0476 0.7786 35543TIP3 H277529 0.495 11.416 14.158 -0.1141 1.4598 0.3849 35544TIP3 OH277530 7.662 8.883 2.557 0.2814 -0.1743 0.4448 35544TIP3 H177531 7.579 8.845 2.529 0.9579 -2.0770 0.8472 35544TIP3 H277532 7.715 8.886 2.477 -0.2930 1.4655 0.0965 35545TIP3 OH277533 4.668 8.794 13.937 0.1620 0.3784 0.1648 35545TIP3 H177534 4.738 8.778 14.000 -0.0615 0.2230 0.3776 35545TIP3 H277535 4.587 8.773 13.985 -0.1280 1.8278 0.3432 35546TIP3 OH277536 10.660 2.015 1.635 -0.2409 -0.7545 0.2277 35546TIP3 H177537 10.713 2.083 1.595 -1.7243 0.0386 -0.4742 35546TIP3 H277538 10.662 2.035 1.729 -0.6571 0.2803 0.0287 35547TIP3 OH277539 2.954 7.605 4.839 -0.4051 -0.4013 -0.5007 35547TIP3 H177540 2.954 7.682 4.782 0.6484 -0.2191 -0.2722 35547TIP3 H277541 2.873 7.559 4.816 -1.4470 1.1498 -0.1094 35548TIP3 OH277542 7.811 0.111 9.453 -0.0306 0.8466 -0.1774 35548TIP3 H177543 7.784 0.200 9.431 2.1163 1.5633 -0.2189 35548TIP3 H277544 7.885 0.094 9.394 0.9197 -0.1396 1.2472 35549TIP3 OH277545 4.896 7.701 14.140 -0.1475 1.0740 -0.2560 35549TIP3 H177546 4.805 7.728 14.125 -0.0329 0.6279 -1.9640 35549TIP3 H277547 4.922 7.657 14.059 0.5668 -1.7250 1.3223 35550TIP3 OH277548 5.603 4.695 1.487 -0.1444 0.3398 0.0077 35550TIP3 H177549 5.557 4.717 1.405 1.5000 0.2565 -0.9839 35550TIP3 H277550 5.647 4.776 1.512 -0.8136 0.4269 0.9652 35551TIP3 OH277551 5.556 0.510 2.561 0.2542 0.7149 -0.1072 35551TIP3 H177552 5.625 0.449 2.535 -0.4812 -0.6502 0.9384 35551TIP3 H277553 5.550 0.573 2.490 0.3531 -1.0589 -1.7581 35552TIP3 OH277554 0.177 3.845 12.272 0.7379 0.1424 0.1359 35552TIP3 H177555 0.244 3.819 12.210 0.9289 -1.2543 0.8941 35552TIP3 H277556 0.101 3.867 12.218 1.4167 0.6152 -0.6595 35553TIP3 OH277557 0.234 3.544 12.325 -0.1188 -0.2034 0.5982 35553TIP3 H177558 0.231 3.639 12.320 -0.0288 -0.0592 2.5063 35553TIP3 H277559 0.145 3.516 12.302 -0.1254 0.3109 -0.0471 35554TIP3 OH277560 4.498 11.442 11.038 0.5103 0.5360 0.3040 35554TIP3 H177561 4.524 11.519 10.987 -0.4110 0.9509 0.4358 35554TIP3 H277562 4.502 11.472 11.129 0.5348 0.3092 0.3775 35555TIP3 OH277563 1.075 5.066 5.123 0.2792 0.0467 0.5288 35555TIP3 H177564 1.026 5.095 5.047 0.7839 0.2227 0.2633 35555TIP3 H277565 1.156 5.117 5.120 1.1781 -1.3398 0.0566 35556TIP3 OH277566 3.103 11.451 1.757 0.8591 0.4480 0.2579 35556TIP3 H177567 3.164 11.378 1.768 0.8921 0.3138 -0.7166 35556TIP3 H277568 3.028 11.412 1.712 1.1478 1.1473 -0.8493 35557TIP3 OH277569 7.763 5.237 0.165 0.3503 -0.2639 0.4639 35557TIP3 H177570 7.842 5.240 0.112 1.3075 0.3718 1.8824 35557TIP3 H277571 7.733 5.327 0.168 0.0573 -0.3663 0.6515 35558TIP3 OH277572 8.129 9.160 1.991 -0.1751 0.1568 0.1480 35558TIP3 H177573 8.104 9.202 1.909 0.9138 3.3399 1.3077 35558TIP3 H277574 8.168 9.230 2.043 1.3140 -2.2425 2.5130 35559TIP3 OH277575 12.097 2.502 6.185 -0.1654 0.0445 -0.2348 35559TIP3 H177576 12.020 2.485 6.239 -1.8101 0.0447 -2.4605 35559TIP3 H277577 0.025 2.422 6.191 -0.9662 -0.4434 0.2881 35560TIP3 OH277578 3.994 9.535 14.690 -0.5361 -0.1027 -0.4749 35560TIP3 H177579 4.011 9.446 14.719 -2.4518 -0.5368 -0.5956 35560TIP3 H277580 3.915 9.529 14.637 -0.9079 1.7065 -0.2018 35561TIP3 OH277581 4.391 0.979 12.070 -0.5516 0.0560 0.3955 35561TIP3 H177582 4.361 1.031 12.144 -2.4841 -0.2900 -0.0720 35561TIP3 H277583 4.408 0.892 12.107 1.0228 0.5550 0.8727 35562TIP3 OH277584 5.761 2.498 9.277 -0.2074 -0.3037 -0.4604 35562TIP3 H177585 5.818 2.552 9.222 0.7771 -0.6660 0.1595 35562TIP3 H277586 5.694 2.464 9.218 0.2179 0.1412 -1.2146 35563TIP3 OH277587 4.636 1.874 3.061 0.4778 0.3342 0.0166 35563TIP3 H177588 4.576 1.848 3.131 -0.3917 -0.1707 -0.8796 35563TIP3 H277589 4.655 1.793 3.014 0.4359 0.7746 -0.7873 35564TIP3 OH277590 7.998 10.393 9.849 -0.4610 -0.0656 0.5134 35564TIP3 H177591 7.941 10.449 9.902 -0.7476 1.0699 -0.9162 35564TIP3 H277592 7.945 10.372 9.772 0.1328 -1.1977 0.4044 35565TIP3 OH277593 1.359 8.938 3.983 -0.6024 0.0999 -0.4433 35565TIP3 H177594 1.420 8.867 3.963 -1.7125 -1.4462 1.2856 35565TIP3 H277595 1.315 8.957 3.901 1.9679 1.1150 -1.6952 35566TIP3 OH277596 2.238 11.113 13.996 0.8049 0.2586 -0.3922 35566TIP3 H177597 2.158 11.061 13.997 -0.0332 1.4952 -0.4865 35566TIP3 H277598 2.295 11.070 14.060 -1.1510 1.1448 2.1644 35567TIP3 OH277599 8.481 0.166 9.115 -0.2884 0.0351 0.0646 35567TIP3 H177600 8.495 0.073 9.132 -1.5622 -0.7247 -2.6074 35567TIP3 H277601 8.387 0.179 9.122 -0.0417 1.4077 1.4328 35568TIP3 OH277602 2.296 11.022 13.723 -0.6227 -0.1738 -0.3621 35568TIP3 H177603 2.268 11.074 13.799 -2.0306 -0.4947 -0.6356 35568TIP3 H277604 2.301 10.932 13.756 1.3854 0.0033 -0.0052 35569TIP3 OH277605 4.601 1.864 15.031 -0.2076 1.0117 0.1498 35569TIP3 H177606 4.506 1.879 15.031 -0.4616 -0.4513 1.1595 35569TIP3 H277607 4.611 1.771 15.013 0.9878 0.9229 1.1195 35570TIP3 OH277608 7.213 4.688 0.987 -0.3905 0.3005 -0.0036 35570TIP3 H177609 7.126 4.688 0.946 0.1052 -1.0326 -1.1328 35570TIP3 H277610 7.218 4.603 1.032 0.9949 -0.4773 -1.5253 35571TIP3 OH277611 9.008 10.901 3.897 0.3412 -0.0377 -0.3232 35571TIP3 H177612 9.074 10.966 3.921 0.3005 -0.4074 0.8683 35571TIP3 H277613 8.963 10.939 3.822 1.0967 0.7737 -0.3792 35572TIP3 OH277614 1.643 4.074 14.727 0.4018 0.1908 0.0232 35572TIP3 H177615 1.684 4.073 14.640 0.6206 -1.7637 0.1013 35572TIP3 H277616 1.552 4.049 14.711 0.3514 0.1708 0.3321 35573TIP3 OH277617 9.005 3.538 0.161 -0.2715 -0.1121 -0.4057 35573TIP3 H177618 9.061 3.523 0.237 -0.6720 0.9820 0.1353 35573TIP3 H277619 8.973 3.628 0.172 -0.1342 0.1679 -2.0112 35574TIP3 OH277620 10.682 1.764 12.144 0.2580 -0.5169 0.4795 35574TIP3 H177621 10.680 1.692 12.080 0.3724 -0.9239 0.9271 35574TIP3 H277622 10.766 1.807 12.128 -0.0024 -0.2023 -0.0858 35575TIP3 OH277623 0.582 1.523 11.111 -0.4939 0.6953 -0.2279 35575TIP3 H177624 0.672 1.555 11.108 -0.5304 0.7429 -0.7480 35575TIP3 H277625 0.530 1.600 11.133 -0.4366 0.7149 -0.1590 35576TIP3 OH277626 7.390 4.361 0.884 -0.1050 -0.2535 -0.4897 35576TIP3 H177627 7.331 4.300 0.840 0.8381 -2.6522 1.3766 35576TIP3 H277628 7.453 4.387 0.817 -1.1956 -0.3602 -1.6046 35577TIP3 OH277629 5.423 2.566 13.809 -0.2342 -0.1634 -0.4689 35577TIP3 H177630 5.515 2.544 13.821 0.0750 1.4356 0.2681 35577TIP3 H277631 5.410 2.560 13.714 0.6028 -0.4821 -0.5749 35578TIP3 OH277632 6.679 11.709 2.687 -0.1091 -0.1199 0.4093 35578TIP3 H177633 6.728 11.632 2.715 0.9696 -0.1651 -1.4538 35578TIP3 H277634 6.714 11.780 2.741 0.2660 -0.5942 0.8020 35579TIP3 OH277635 11.407 2.645 10.608 -0.5691 -0.4188 0.1595 35579TIP3 H177636 11.349 2.721 10.622 2.2250 2.3439 -1.9741 35579TIP3 H277637 11.367 2.598 10.535 -1.7650 -0.4572 0.8058 35580TIP3 OH277638 10.995 5.033 1.138 0.0124 0.5165 0.7147 35580TIP3 H177639 10.945 5.003 1.062 0.6624 -2.3577 1.2857 35580TIP3 H277640 10.939 5.098 1.180 -1.2068 0.7274 -1.1353 35581TIP3 OH277641 9.065 9.049 6.020 -0.2484 -0.3634 -0.4684 35581TIP3 H177642 9.102 9.002 6.095 0.0351 2.1861 1.1117 35581TIP3 H277643 8.974 9.017 6.016 -0.3484 -0.3950 1.1369 35582TIP3 OH277644 3.351 3.628 12.058 -0.3557 0.0088 0.0313 35582TIP3 H177645 3.276 3.649 12.003 -0.4254 0.7778 0.4110 35582TIP3 H277646 3.408 3.704 12.052 -0.5435 0.2794 1.3129 35583TIP3 OH277647 6.722 9.793 1.005 0.2572 0.1914 -0.2051 35583TIP3 H177648 6.742 9.879 1.042 1.5699 -0.1961 0.0447 35583TIP3 H277649 6.774 9.788 0.924 -0.6188 0.0317 -0.7765 35584TIP3 OH277650 6.217 9.063 5.946 -0.0537 -0.2459 0.2324 35584TIP3 H177651 6.204 8.978 5.989 -1.3948 0.4781 1.3448 35584TIP3 H277652 6.312 9.069 5.934 0.2831 -1.0373 2.0364 35585TIP3 OH277653 8.191 0.016 1.550 0.3229 -0.1185 0.2211 35585TIP3 H177654 8.282 0.009 1.579 0.3594 -0.0491 0.1230 35585TIP3 H277655 8.140 0.009 1.631 0.4228 0.0396 0.2992 35586TIP3 OH277656 10.220 9.747 4.652 -0.0345 -0.0971 -0.5516 35586TIP3 H177657 10.189 9.671 4.701 -2.3158 1.6474 0.8909 35586TIP3 H277658 10.149 9.767 4.591 1.3792 -0.2142 -2.3547 35587TIP3 OH277659 0.416 11.592 12.990 -0.1161 0.2917 0.1340 35587TIP3 H177660 0.480 11.520 12.991 -1.2504 -0.8589 -2.0654 35587TIP3 H277661 0.394 11.605 13.082 -0.8961 -3.2092 0.5981 35588TIP3 OH277662 9.001 3.370 10.494 -0.0357 -0.2967 0.6216 35588TIP3 H177663 8.908 3.348 10.502 0.4812 -2.4955 1.0720 35588TIP3 H277664 9.046 3.286 10.490 1.9938 0.7163 0.8131 35589TIP3 OH277665 6.481 8.930 15.069 0.0778 -0.5707 0.4106 35589TIP3 H177666 6.405 8.900 15.118 -0.0259 -3.3274 -1.2656 35589TIP3 H277667 6.554 8.878 15.101 0.6183 -0.2438 -0.2422 35590TIP3 OH277668 10.997 5.593 13.639 0.3687 -0.1378 0.5770 35590TIP3 H177669 10.972 5.509 13.602 -0.4169 0.6755 -0.8196 35590TIP3 H277670 11.083 5.577 13.679 -0.2619 -1.8578 1.3555 35591TIP3 OH277671 3.927 6.168 14.104 -0.5796 0.7553 0.2479 35591TIP3 H177672 3.880 6.252 14.108 -1.6893 0.3729 -2.5820 35591TIP3 H277673 3.860 6.103 14.127 0.4363 0.5886 3.0726 35592TIP3 OH277674 10.515 8.805 10.396 0.2085 -0.9486 0.3665 35592TIP3 H177675 10.544 8.717 10.372 0.4980 -0.4889 -1.0589 35592TIP3 H277676 10.460 8.833 10.323 -0.3177 -0.1361 1.0519 35593TIP3 OH277677 2.080 0.372 11.090 0.2354 0.1542 0.2635 35593TIP3 H177678 2.132 0.447 11.118 0.9325 -0.2717 0.1170 35593TIP3 H277679 2.006 0.411 11.043 1.5649 0.7071 -1.4601 35594TIP3 OH277680 0.425 10.869 12.354 0.8157 -0.5792 0.2065 35594TIP3 H177681 0.518 10.865 12.335 0.8975 0.8041 0.2570 35594TIP3 H277682 0.382 10.844 12.272 1.2151 0.4312 -0.3157 35595TIP3 OH277683 9.706 10.609 4.518 0.7258 -0.2079 -0.0699 35595TIP3 H177684 9.765 10.583 4.446 0.7276 -0.5507 0.0541 35595TIP3 H277685 9.688 10.702 4.501 -0.3727 -0.6064 -1.2970 35596TIP3 OH277686 6.306 10.548 4.422 0.3589 0.0865 -0.3610 35596TIP3 H177687 6.290 10.455 4.442 -0.8307 0.6959 1.8305 35596TIP3 H277688 6.399 10.560 4.440 0.5158 -0.6502 -0.6114 35597TIP3 OH277689 1.860 11.839 14.110 0.0047 -0.1181 -0.4172 35597TIP3 H177690 1.948 11.801 14.104 0.6575 1.1677 0.4837 35597TIP3 H277691 1.856 11.900 14.037 0.8633 1.6710 0.9318 35598TIP3 OH277692 4.700 5.741 14.502 -0.6791 0.0300 0.1333 35598TIP3 H177693 4.726 5.789 14.423 -1.7646 2.2450 1.0227 35598TIP3 H277694 4.609 5.768 14.518 -0.3012 0.1759 2.4597 35599TIP3 OH277695 5.066 3.235 13.876 -0.0671 0.4003 -0.0448 35599TIP3 H177696 5.030 3.324 13.887 0.5307 1.0878 -2.8096 35599TIP3 H277697 4.988 3.180 13.865 -0.4288 0.8376 0.2671 35600TIP3 OH277698 10.074 9.663 3.538 -0.3156 0.8170 0.0268 35600TIP3 H177699 9.979 9.672 3.537 -0.6964 -2.2124 -0.3802 35600TIP3 H277700 10.090 9.570 3.554 2.5259 0.8728 -1.6162 35601TIP3 OH277701 5.787 11.055 1.800 0.2481 -0.0603 -0.0740 35601TIP3 H177702 5.775 10.964 1.773 0.4773 -1.0701 2.9009 35601TIP3 H277703 5.732 11.105 1.739 -0.2406 -2.1912 -1.5092 35602TIP3 OH277704 3.959 6.318 10.629 -0.0012 -0.2218 0.2082 35602TIP3 H177705 4.026 6.344 10.692 -1.3733 0.3748 1.4806 35602TIP3 H277706 3.983 6.364 10.549 1.2776 -0.2814 0.5310 35603TIP3 OH277707 3.209 3.130 0.946 0.0165 -0.1830 -0.1487 35603TIP3 H177708 3.289 3.091 0.982 -0.1570 0.3850 0.8713 35603TIP3 H277709 3.176 3.186 1.016 -0.9930 -0.0008 -0.7577 35604TIP3 OH277710 2.702 6.528 12.803 -0.3298 -0.1926 -0.4185 35604TIP3 H177711 2.657 6.583 12.868 -0.5662 -0.9978 0.1094 35604TIP3 H277712 2.658 6.549 12.721 -0.2558 0.5872 -0.2743 35605TIP3 OH277713 11.899 2.129 13.289 -0.0050 -0.4008 -0.3428 35605TIP3 H177714 11.902 2.047 13.240 -0.5736 -0.3901 -0.4083 35605TIP3 H277715 11.812 2.130 13.329 -0.3974 0.6357 -1.1744 35606TIP3 OH277716 3.227 3.103 11.444 0.4970 0.1229 -0.8606 35606TIP3 H177717 3.242 3.037 11.377 -1.4822 0.3160 -1.5569 35606TIP3 H277718 3.133 3.121 11.440 0.1485 -0.2988 2.3713 35607TIP3 OH277719 0.396 11.208 4.418 0.1102 -0.5521 -0.5450 35607TIP3 H177720 0.314 11.200 4.467 -0.0883 1.3495 -0.4919 35607TIP3 H277721 0.464 11.185 4.481 -0.2224 0.5710 0.2470 35608TIP3 OH277722 7.909 5.856 4.353 -0.4543 -0.1004 0.3121 35608TIP3 H177723 7.990 5.832 4.308 -0.6625 -1.3742 0.5777 35608TIP3 H277724 7.874 5.773 4.386 -2.3563 0.2901 -0.5923 35609TIP3 OH277725 3.114 5.153 11.813 -0.1468 -0.0498 -0.0771 35609TIP3 H177726 3.185 5.173 11.875 0.0405 -2.2503 0.4932 35609TIP3 H277727 3.084 5.239 11.783 0.8882 1.0337 1.7795 35610TIP3 OH277728 6.795 3.744 0.829 0.0772 0.4059 0.4768 35610TIP3 H177729 6.749 3.774 0.751 -0.6026 0.2698 0.8146 35610TIP3 H277730 6.885 3.730 0.800 -0.1833 0.2681 -0.3016 35611TIP3 OH277731 4.264 10.080 14.527 -0.6768 0.1349 -0.0266 35611TIP3 H177732 4.338 10.069 14.467 -1.0253 2.4119 -1.0039 35611TIP3 H277733 4.192 10.107 14.471 -2.2515 -1.8342 0.9413 35612TIP3 OH277734 11.009 5.438 2.540 0.0312 -0.2789 -0.0002 35612TIP3 H177735 10.951 5.404 2.471 0.3374 2.3015 -1.6942 35612TIP3 H277736 11.096 5.410 2.514 -0.0149 -0.5929 0.1853 35613TIP3 OH277737 4.112 10.201 10.031 -0.2048 -0.0490 0.7421 35613TIP3 H177738 4.150 10.135 10.089 -0.1578 -2.0623 -1.4367 35613TIP3 H277739 4.187 10.252 10.002 0.1216 -0.6092 0.5735 35614TIP3 OH277740 2.683 1.835 1.204 -0.1297 0.3929 -0.0955 35614TIP3 H177741 2.618 1.800 1.264 -1.0562 -0.2909 -1.4421 35614TIP3 H277742 2.767 1.819 1.247 -0.7033 -0.9893 0.5572 35615TIP3 OH277743 9.593 0.190 12.111 0.5539 -0.5636 0.6121 35615TIP3 H177744 9.512 0.236 12.089 0.7268 -0.5638 -0.0320 35615TIP3 H277745 9.661 0.257 12.103 0.6990 -0.7216 0.5178 35616TIP3 OH277746 11.677 2.106 2.890 0.0333 0.1149 -0.1134 35616TIP3 H177747 11.643 2.168 2.954 -2.6395 0.6004 -1.8547 35616TIP3 H277748 11.664 2.149 2.805 -2.1403 -2.8100 -1.4307 35617TIP3 OH277749 2.258 11.286 13.133 -0.1075 0.0194 -0.1663 35617TIP3 H177750 2.290 11.279 13.223 0.7875 1.0314 -0.3894 35617TIP3 H277751 2.170 11.248 13.137 -0.1112 0.0983 1.1444 35618TIP3 OH277752 0.761 6.070 12.829 0.3619 -0.2133 0.1503 35618TIP3 H177753 0.818 6.064 12.752 0.8616 0.2660 0.4666 35618TIP3 H277754 0.752 6.164 12.844 1.5894 -0.2876 1.6092 35619TIP3 OH277755 11.234 4.245 12.855 0.0255 -0.0322 -0.0688 35619TIP3 H177756 11.209 4.153 12.848 -1.9384 0.4335 0.1269 35619TIP3 H277757 11.188 4.276 12.932 0.2948 1.2274 -0.3940 35620TIP3 OH277758 1.196 6.199 1.479 0.0023 0.0829 -0.2359 35620TIP3 H177759 1.147 6.275 1.511 0.1224 -0.3733 1.1146 35620TIP3 H277760 1.135 6.126 1.487 0.6302 -0.3653 0.7908 35621TIP3 OH277761 2.605 9.574 15.424 0.1167 0.3736 -0.2304 35621TIP3 H177762 2.624 9.544 15.335 1.6490 0.1422 0.1424 35621TIP3 H277763 2.603 9.493 0.015 0.4137 0.5945 0.1284 35622TIP3 OH277764 5.528 8.708 5.921 0.2453 0.0877 0.2111 35622TIP3 H177765 5.450 8.759 5.902 0.9000 0.6968 -0.9729 35622TIP3 H277766 5.590 8.771 5.959 1.6742 0.7173 -2.8043 35623TIP3 OH277767 4.485 9.443 10.347 -0.0983 -0.1468 -0.0299 35623TIP3 H177768 4.448 9.364 10.386 -0.9487 0.5291 0.5671 35623TIP3 H277769 4.483 9.427 10.253 1.1916 -1.4527 0.1392 35624TIP3 OH277770 0.690 4.452 10.205 0.4559 0.1271 -0.0094 35624TIP3 H177771 0.628 4.447 10.132 0.7447 -2.0077 -0.1769 35624TIP3 H277772 0.775 4.431 10.166 0.7241 -0.3318 0.8011 35625TIP3 OH277773 7.795 4.145 2.301 -0.5300 0.1889 -0.3271 35625TIP3 H177774 7.770 4.143 2.209 0.0351 -1.5586 -0.4832 35625TIP3 H277775 7.886 4.174 2.300 -0.8250 1.1382 -0.2242 35626TIP3 OH277776 1.838 4.022 13.813 -0.0867 0.1094 -0.0966 35626TIP3 H177777 1.766 3.958 13.811 1.4626 -1.7443 -2.0034 35626TIP3 H277778 1.896 3.990 13.882 -0.2862 0.6576 0.3305 35627TIP3 OH277779 10.335 11.578 10.600 0.4983 0.1916 -0.2354 35627TIP3 H177780 10.299 11.638 10.665 -0.2990 0.2679 -0.7317 35627TIP3 H277781 10.411 11.624 10.563 0.6291 0.3690 0.2536 35628TIP3 OH277782 7.550 0.518 4.670 -0.0049 -0.5038 0.0368 35628TIP3 H177783 7.570 0.461 4.743 -1.7858 -0.7858 0.3626 35628TIP3 H277784 7.496 0.465 4.611 -1.3537 0.6585 0.1464 35629TIP3 OH277785 7.582 1.149 0.515 0.4685 0.1850 -0.7599 35629TIP3 H177786 7.494 1.110 0.512 0.2132 0.7459 -0.7586 35629TIP3 H277787 7.568 1.236 0.553 1.1578 -0.0706 0.0883 35630TIP3 OH277788 8.452 11.443 10.908 0.1934 0.7443 -0.1029 35630TIP3 H177789 8.536 11.403 10.888 -0.0241 0.6927 -0.9728 35630TIP3 H277790 8.440 11.429 11.002 1.3978 1.2398 0.1523 35631TIP3 OH277791 5.620 7.819 14.246 -0.8517 -0.4588 0.0383 35631TIP3 H177792 5.592 7.759 14.177 -2.1589 -0.9770 0.9772 35631TIP3 H277793 5.572 7.791 14.324 1.2757 -0.5062 1.4293 35632TIP3 OH277794 12.074 7.845 4.154 0.0113 1.0307 0.1910 35632TIP3 H177795 0.036 7.827 4.193 -0.5263 -0.8521 0.5911 35632TIP3 H277796 12.088 7.841 4.060 0.4732 1.3272 0.2453 35633TIP3 OH277797 8.270 1.566 2.677 0.2781 0.0900 0.0912 35633TIP3 H177798 8.203 1.593 2.614 1.5990 1.6761 -0.6986 35633TIP3 H277799 8.299 1.480 2.646 0.8145 0.7857 -1.4191 35634TIP3 OH277800 6.247 11.578 2.882 -0.1870 0.3194 0.3184 35634TIP3 H177801 6.236 11.665 2.845 -2.4930 -0.9792 -2.4292 35634TIP3 H277802 6.232 11.589 2.975 -0.1612 2.8612 0.0833 35635TIP3 OH277803 9.511 1.268 11.667 -0.0332 0.4921 -0.0646 35635TIP3 H177804 9.541 1.272 11.576 0.6498 -1.6208 0.0160 35635TIP3 H277805 9.424 1.228 11.662 0.3887 -0.5037 0.2457 35636TIP3 OH277806 9.768 8.612 3.803 0.0573 -0.0311 -0.3599 35636TIP3 H177807 9.797 8.625 3.712 1.8229 1.2707 0.3366 35636TIP3 H277808 9.745 8.699 3.833 -0.7863 -0.4956 0.3889 35637TIP3 OH277809 0.602 10.513 0.818 0.4013 0.5636 -0.1058 35637TIP3 H177810 0.554 10.464 0.885 1.5062 -0.0521 0.2695 35637TIP3 H277811 0.634 10.590 0.864 1.2860 0.0673 0.1467 35638TIP3 OH277812 11.462 1.695 10.442 0.1807 0.1940 -0.3050 35638TIP3 H177813 11.490 1.727 10.528 0.6572 -1.5643 0.2492 35638TIP3 H277814 11.404 1.621 10.463 0.0419 -0.0478 -1.4973 35639TIP3 OH277815 8.473 5.280 3.382 -0.2324 0.1321 0.6135 35639TIP3 H177816 8.401 5.313 3.328 -0.5984 -1.8051 -0.1695 35639TIP3 H277817 8.432 5.251 3.463 -1.0659 -3.9641 -1.0074 35640TIP3 OH277818 11.136 5.610 3.637 0.2233 -0.1974 -0.2326 35640TIP3 H177819 11.085 5.691 3.643 -1.5930 -1.3064 0.0573 35640TIP3 H277820 11.083 5.553 3.581 1.1836 -1.4007 0.0608 35641TIP3 OH277821 5.261 0.672 9.229 -0.2902 0.4432 -0.0911 35641TIP3 H177822 5.255 0.738 9.160 0.4045 0.8289 0.2085 35641TIP3 H277823 5.225 0.593 9.189 -0.1683 0.7330 -0.7984 35642TIP3 OH277824 3.404 8.338 13.705 -0.0318 -0.7614 -0.1020 35642TIP3 H177825 3.412 8.433 13.698 -2.0243 -0.5008 0.4413 35642TIP3 H277826 3.329 8.316 13.649 -0.7150 -1.7635 1.1560 35643TIP3 OH277827 1.813 0.353 4.011 0.1892 -0.9113 -0.1507 35643TIP3 H177828 1.777 0.421 3.954 -0.8114 -2.2338 -1.1573 35643TIP3 H277829 1.905 0.346 3.986 -0.0125 -0.8098 -0.9242 35644TIP3 OH277830 2.480 11.984 1.573 -0.8681 -0.5575 -0.3196 35644TIP3 H177831 2.401 11.932 1.586 -0.0748 -1.1440 3.0636 35644TIP3 H277832 2.508 12.009 1.661 3.4470 -1.5230 -1.1667 35645TIP3 OH277833 2.995 11.996 4.127 0.2018 -0.3778 0.3238 35645TIP3 H177834 2.959 12.084 4.136 -0.9369 -0.7431 -0.5513 35645TIP3 H277835 3.021 11.990 4.035 1.2332 -0.6134 0.6160 35646TIP3 OH277836 12.088 2.002 0.698 0.2476 -0.0816 0.4274 35646TIP3 H177837 12.018 1.989 0.762 -0.7649 1.2813 -0.3520 35646TIP3 H277838 12.110 1.914 0.667 -0.5971 -0.5842 1.2241 35647TIP3 OH277839 6.493 9.444 3.331 -0.5372 -0.1601 -0.0744 35647TIP3 H177840 6.525 9.428 3.420 -1.6016 -2.1645 0.0067 35647TIP3 H277841 6.568 9.481 3.285 0.5888 -0.8092 1.1722 35648TIP3 OH277842 3.226 4.879 13.378 -0.1622 -0.8569 -0.1856 35648TIP3 H177843 3.276 4.957 13.354 -0.4106 -0.2224 1.1964 35648TIP3 H277844 3.288 4.806 13.369 0.3839 -0.3576 -0.5079 35649TIP3 OH277845 11.958 9.079 14.108 -0.2726 -0.0996 -0.4024 35649TIP3 H177846 11.975 9.105 14.199 2.1080 0.3823 -0.8955 35649TIP3 H277847 11.930 9.159 14.065 -1.3884 -0.3252 -0.1116 35650TIP3 OH277848 1.401 7.009 10.615 0.0814 0.3537 -0.2661 35650TIP3 H177849 1.390 7.070 10.541 0.1998 1.7234 0.8055 35650TIP3 H277850 1.366 7.057 10.690 -1.0251 -1.4350 0.4007 35651TIP3 OH277851 9.281 6.287 13.767 -0.0838 -0.2675 -0.2002 35651TIP3 H177852 9.286 6.230 13.844 1.0582 -1.7156 -1.2860 35651TIP3 H277853 9.209 6.251 13.716 1.3994 -1.6103 -1.4770 35652TIP3 OH277854 0.052 1.784 3.094 0.6548 -0.1195 0.6008 35652TIP3 H177855 0.141 1.808 3.068 0.0525 0.8621 -0.6960 35652TIP3 H277856 0.050 1.794 3.189 2.1167 -0.8647 0.7295 35653TIP3 OH277857 7.202 6.633 12.515 0.3484 0.0222 0.0780 35653TIP3 H177858 7.246 6.656 12.597 1.2585 -3.1072 0.5947 35653TIP3 H277859 7.246 6.553 12.486 -1.7136 -0.4333 -2.0773 35654TIP3 OH277860 5.168 3.171 10.563 0.1857 0.3648 0.0137 35654TIP3 H177861 5.216 3.229 10.622 2.7274 0.5958 -2.1301 35654TIP3 H277862 5.230 3.102 10.541 -1.0268 -0.2770 -1.5892 35655TIP3 OH277863 3.161 3.899 2.787 0.2493 0.4865 0.0454 35655TIP3 H177864 3.129 3.911 2.697 1.1676 1.0894 -0.2147 35655TIP3 H277865 3.083 3.877 2.837 -0.3748 0.7445 -0.7854 35656TIP3 OH277866 5.681 4.965 12.757 -0.2444 0.2186 -0.1499 35656TIP3 H177867 5.597 4.964 12.803 0.2758 -0.5110 0.8268 35656TIP3 H277868 5.688 5.054 12.723 -1.4755 0.2515 -0.3740 35657TIP3 OH277869 7.945 0.889 12.750 -0.4326 -0.0600 -0.3948 35657TIP3 H177870 7.857 0.851 12.744 -0.2639 -0.3214 -1.3555 35657TIP3 H277871 7.931 0.983 12.736 -0.3856 -0.3089 -2.5683 35658TIP3 OH277872 1.118 0.313 15.200 -0.5266 0.0494 -0.0375 35658TIP3 H177873 1.206 0.351 15.192 -0.9684 1.0403 -0.3321 35658TIP3 H277874 1.085 0.311 15.110 -0.8925 -0.1166 0.0998 35659TIP3 OH277875 4.542 10.614 4.071 -0.7829 0.4058 0.0083 35659TIP3 H177876 4.492 10.675 4.125 -0.1090 0.2987 0.7719 35659TIP3 H277877 4.506 10.624 3.983 -1.5546 0.9520 0.3802 35660TIP3 OH277878 2.457 0.057 3.330 -0.2437 -0.3471 -0.3670 35660TIP3 H177879 2.465 0.006 3.410 -0.6294 -0.7600 -0.5894 35660TIP3 H277880 2.488 0.144 3.354 -0.0030 -0.5667 0.1310 35661TIP3 OH277881 8.216 6.895 11.959 0.6208 -0.1133 -0.2693 35661TIP3 H177882 8.284 6.958 11.982 -0.5926 1.2062 -0.1455 35661TIP3 H277883 8.194 6.915 11.868 1.1732 -1.2988 -0.6894 35662TIP3 OH277884 11.937 7.980 5.187 -0.0458 0.1484 -0.2767 35662TIP3 H177885 11.904 7.900 5.227 -0.6960 0.0778 -0.9406 35662TIP3 H277886 11.905 8.051 5.243 -1.7329 0.1149 -1.1597 35663TIP3 OH277887 4.893 0.408 5.697 -0.1424 0.4636 -0.4836 35663TIP3 H177888 4.975 0.426 5.651 0.8102 0.2491 1.0607 35663TIP3 H277889 4.841 0.488 5.684 1.5960 1.9689 1.1614 35664TIP3 OH277890 8.215 2.462 4.552 -0.2245 -0.5599 -0.3811 35664TIP3 H177891 8.131 2.448 4.507 -0.4594 -0.4387 0.0138 35664TIP3 H277892 8.197 2.533 4.614 0.4646 0.2399 -1.0707 35665TIP3 OH277893 11.292 3.564 12.516 -0.1761 0.1431 -0.2473 35665TIP3 H177894 11.342 3.617 12.453 -1.3797 0.7453 -0.7247 35665TIP3 H277895 11.304 3.610 12.600 -0.0430 0.3668 -0.3872 35666TIP3 OH277896 1.737 2.181 15.064 0.1288 0.0515 -0.5799 35666TIP3 H177897 1.830 2.161 15.065 0.1893 0.1779 -1.9852 35666TIP3 H277898 1.716 2.203 15.155 0.7436 -3.1632 0.4698 35667TIP3 OH277899 8.013 11.447 4.499 0.6229 0.1364 -0.1004 35667TIP3 H177900 8.007 11.352 4.494 2.1719 0.0080 0.0385 35667TIP3 H277901 7.977 11.478 4.415 -2.6174 -0.3528 0.9652 35668TIP3 OH277902 9.164 10.871 13.222 -0.1250 0.1591 -0.6123 35668TIP3 H177903 9.235 10.839 13.166 0.0396 0.8769 -0.8208 35668TIP3 H277904 9.137 10.953 13.181 0.6942 1.2436 0.9234 35669TIP3 OH277905 4.177 9.682 4.252 -0.0519 -0.1541 -0.0741 35669TIP3 H177906 4.189 9.663 4.159 -0.9540 -0.4617 -0.1326 35669TIP3 H277907 4.085 9.708 4.260 0.4060 1.3660 0.4870 35670TIP3 OH277908 6.945 11.285 12.170 -0.0197 -0.1255 -0.0486 35670TIP3 H177909 6.859 11.317 12.144 0.1504 1.3196 1.0348 35670TIP3 H277910 6.928 11.223 12.240 -0.2927 -1.8334 -1.5427 35671TIP3 OH277911 0.480 5.301 6.155 -0.3556 -0.3360 -0.6012 35671TIP3 H177912 0.483 5.372 6.220 1.4407 0.3960 -1.4157 35671TIP3 H277913 0.440 5.341 6.078 -1.5220 -0.9084 -0.3125 35672TIP3 OH277914 11.495 0.256 11.941 -0.4977 0.2752 0.2150 35672TIP3 H177915 11.410 0.293 11.914 0.7294 2.9443 -0.3697 35672TIP3 H277916 11.474 0.195 12.011 -3.1685 -1.5006 -1.9053 35673TIP3 OH277917 1.283 1.364 4.353 0.3762 -0.1630 -0.1480 35673TIP3 H177918 1.276 1.433 4.287 -0.3599 0.1308 0.2178 35673TIP3 H277919 1.197 1.364 4.396 0.8832 -0.2502 0.8936 35674TIP3 OH277920 5.088 5.253 4.449 -0.0842 -0.5175 -0.2156 35674TIP3 H177921 4.998 5.226 4.433 -0.4194 1.4433 -2.0089 35674TIP3 H277922 5.122 5.278 4.363 0.2783 4.1186 0.9853 35675TIP3 OH277923 6.297 9.088 12.305 0.8251 -0.1963 -0.1018 35675TIP3 H177924 6.310 9.163 12.363 0.7142 -0.2329 -0.0296 35675TIP3 H277925 6.342 9.111 12.224 0.3669 0.1543 -0.2562 35676TIP3 OH277926 8.839 2.814 9.634 -0.0442 -0.6580 0.2137 35676TIP3 H177927 8.867 2.725 9.653 -0.4384 -1.4931 -2.6407 35676TIP3 H277928 8.920 2.863 9.622 0.2037 -1.2317 -0.5336 35677TIP3 OH277929 3.136 7.008 13.652 0.3391 0.4610 0.3312 35677TIP3 H177930 3.186 7.075 13.700 -1.7868 1.0533 1.8526 35677TIP3 H277931 3.125 6.937 13.716 -0.5411 0.2488 -0.0498 35678TIP3 OH277932 1.717 10.660 13.570 -0.3757 0.3940 -0.4231 35678TIP3 H177933 1.765 10.710 13.504 -1.4595 -1.7663 -3.0561 35678TIP3 H277934 1.630 10.700 13.573 0.1850 1.6251 1.1725 35679TIP3 OH277935 4.839 2.363 14.806 0.4871 0.1082 0.5535 35679TIP3 H177936 4.785 2.442 14.796 -1.6339 -1.2406 0.6736 35679TIP3 H277937 4.790 2.295 14.761 2.2948 -1.1553 0.4146 35680TIP3 OH277938 6.136 9.157 15.433 -0.0139 0.0733 0.4778 35680TIP3 H177939 6.071 9.107 15.385 -0.5183 -0.4141 1.6235 35680TIP3 H277940 6.170 9.096 0.037 0.5835 0.7297 0.7976 35681TIP3 OH277941 1.499 7.946 1.846 0.0959 -0.4865 -0.4763 35681TIP3 H177942 1.514 7.871 1.902 0.7526 -0.6725 -0.8907 35681TIP3 H277943 1.570 8.007 1.867 -0.0109 -0.2928 -0.6634 35682TIP3 OH277944 8.660 8.846 4.997 -0.3665 0.3865 -0.1902 35682TIP3 H177945 8.610 8.898 4.934 0.2628 -1.7600 -2.6595 35682TIP3 H277946 8.597 8.826 5.067 -1.6480 1.3781 -1.0098 35683TIP3 OH277947 11.236 2.292 0.997 -0.0300 -0.4366 0.2087 35683TIP3 H177948 11.228 2.358 0.928 0.0889 -0.5895 0.0458 35683TIP3 H277949 11.193 2.330 1.073 1.7786 0.6751 0.7377 35684TIP3 OH277950 11.412 11.984 3.581 -0.1189 -0.4507 -0.1374 35684TIP3 H177951 11.459 11.910 3.621 -0.9039 -1.6264 -1.3276 35684TIP3 H277952 11.358 12.018 3.652 2.0331 0.5840 1.1139 35685TIP3 OH277953 4.129 0.522 1.660 0.2799 -0.3872 -0.6701 35685TIP3 H177954 4.081 0.583 1.716 -1.2335 -1.1827 -1.0498 35685TIP3 H277955 4.156 0.575 1.585 -0.7888 -0.0991 -0.8679 35686TIP3 OH277956 0.054 0.880 14.615 -0.2776 0.1098 0.4122 35686TIP3 H177957 0.124 0.816 14.624 -0.7647 -0.3417 1.2048 35686TIP3 H277958 0.070 0.943 14.685 0.0051 0.6626 -0.1503 35687TIP3 OH277959 5.544 8.634 11.368 -0.0317 0.8509 -0.0663 35687TIP3 H177960 5.510 8.580 11.439 -1.3914 1.3672 -0.2927 35687TIP3 H277961 5.548 8.722 11.404 0.6053 0.8836 -0.2063 35688TIP3 OH277962 12.011 9.753 4.067 0.0677 -0.2360 0.0677 35688TIP3 H177963 11.996 9.791 4.154 0.9757 -0.1461 0.1932 35688TIP3 H277964 12.093 9.704 4.076 0.1546 -0.2465 -0.7290 35689TIP3 OH277965 9.335 10.803 4.185 0.3389 -0.3149 0.0087 35689TIP3 H177966 9.279 10.867 4.141 0.1419 -0.5957 -0.1539 35689TIP3 H277967 9.275 10.734 4.214 -0.0707 1.3558 3.6148 35690TIP3 OH277968 8.891 0.493 3.123 0.0658 0.6073 0.0016 35690TIP3 H177969 8.808 0.481 3.077 0.2432 -0.6139 -0.0366 35690TIP3 H277970 8.956 0.450 3.067 1.0336 2.9774 -0.7978 35691TIP3 OH277971 6.827 4.959 12.681 -0.5425 -0.0794 0.6470 35691TIP3 H177972 6.916 4.981 12.708 -1.0824 1.5016 1.2359 35691TIP3 H277973 6.806 4.879 12.730 0.1555 0.1621 1.3560 35692TIP3 OH277974 7.350 1.011 12.448 0.7342 -0.1626 -0.2993 35692TIP3 H177975 7.312 0.985 12.364 0.1120 0.2331 -0.1389 35692TIP3 H277976 7.344 1.107 12.448 -0.1120 -0.2091 0.5953 35693TIP3 OH277977 10.164 5.385 14.966 0.0880 0.4422 0.6510 35693TIP3 H177978 10.207 5.470 14.959 -0.0195 0.3838 -1.0183 35693TIP3 H277979 10.077 5.405 15.000 -0.6785 1.2813 -1.6423 35694TIP3 OH277980 1.359 10.509 2.234 0.1638 -0.5293 -0.7033 35694TIP3 H177981 1.440 10.531 2.187 -0.0007 -0.7032 -1.0738 35694TIP3 H277982 1.359 10.413 2.238 0.6780 -0.4925 0.5500 35695TIP3 OH277983 3.567 8.179 14.582 0.2703 -0.4532 -0.0381 35695TIP3 H177984 3.525 8.210 14.502 2.4889 -1.7902 -1.8453 35695TIP3 H277985 3.496 8.176 14.646 -1.2215 2.5401 -1.3264 35696TIP3 OH277986 0.729 7.890 6.671 0.2370 -0.1583 -0.2363 35696TIP3 H177987 0.801 7.869 6.731 0.9046 -0.0897 -0.9993 35696TIP3 H277988 0.691 7.806 6.648 1.4051 -0.3710 -1.4510 35697TIP3 OH277989 5.319 10.482 3.566 0.0509 0.0201 -0.1254 35697TIP3 H177990 5.322 10.463 3.472 -1.3798 1.2527 -0.4591 35697TIP3 H277991 5.350 10.572 3.574 -1.0391 0.3664 0.4175 35698TIP3 OH277992 9.786 6.996 12.087 -0.5009 0.2041 -0.2166 35698TIP3 H177993 9.711 7.044 12.122 -1.5280 -0.7342 -1.0512 35698TIP3 H277994 9.831 7.060 12.031 -0.4327 0.8923 0.6126 35699TIP3 OH277995 8.401 1.479 0.206 0.3939 0.1505 0.1168 35699TIP3 H177996 8.419 1.431 0.288 1.1361 0.5933 0.2306 35699TIP3 H277997 8.414 1.415 0.137 1.4401 0.1798 0.2659 35700TIP3 OH277998 1.514 10.965 2.071 -0.1350 0.2972 -0.1792 35700TIP3 H177999 1.520 10.888 2.127 -0.1966 1.4657 1.5063 35700TIP3 H278000 1.487 11.036 2.130 1.0490 1.8622 -1.4311 35701TIP3 OH278001 10.664 4.292 15.379 -0.0667 0.3414 0.0158 35701TIP3 H178002 10.743 4.289 15.325 -0.7735 -0.0418 -1.0391 35701TIP3 H278003 10.657 4.384 15.405 0.9353 0.3044 0.4588 35702TIP3 OH278004 1.518 3.236 3.385 -0.0089 -0.1595 0.0981 35702TIP3 H178005 1.525 3.254 3.478 -1.1125 2.7643 -0.2729 35702TIP3 H278006 1.443 3.176 3.378 0.7274 -1.2551 1.0973 35703TIP3 OH278007 6.457 0.188 2.613 0.0431 -0.1110 -0.4533 35703TIP3 H178008 6.538 0.171 2.564 -0.6272 -0.7504 -1.3597 35703TIP3 H278009 6.454 0.119 2.679 -0.1307 -0.5191 -0.8884 35704TIP3 OH278010 7.137 7.646 6.104 -0.3547 -0.4022 -0.3179 35704TIP3 H178011 7.055 7.681 6.138 -1.0867 -0.7659 -1.6092 35704TIP3 H278012 7.206 7.695 6.150 -1.3111 2.0473 -1.3018 35705TIP3 OH278013 1.456 2.383 13.505 -0.3692 -0.4695 0.5066 35705TIP3 H178014 1.366 2.409 13.486 -0.1414 -1.1195 -1.8177 35705TIP3 H278015 1.448 2.315 13.572 -1.5684 -0.2710 0.5859 35706TIP3 OH278016 0.560 9.954 14.206 -0.6517 0.1800 0.2174 35706TIP3 H178017 0.526 9.935 14.294 0.4211 1.5268 0.9624 35706TIP3 H278018 0.493 10.010 14.166 -1.6536 -1.3177 -0.2608 35707TIP3 OH278019 8.231 5.573 12.855 -0.0814 -0.1274 -0.5342 35707TIP3 H178020 8.321 5.607 12.858 -0.3939 0.6966 -0.0035 35707TIP3 H278021 8.184 5.635 12.798 -0.2932 -0.6011 -0.8770 35708TIP3 OH278022 3.363 10.671 3.813 -0.3807 -0.0768 0.1060 35708TIP3 H178023 3.414 10.699 3.737 1.2359 -2.6338 0.1396 35708TIP3 H278024 3.286 10.728 3.813 0.2831 0.9335 -2.5849 35709TIP3 OH278025 8.461 3.454 15.425 0.5444 0.4136 -0.0074 35709TIP3 H178026 8.396 3.523 15.409 0.3910 0.0232 -1.1810 35709TIP3 H278027 8.513 3.487 0.037 -1.4860 0.3672 1.5638 35710TIP3 OH278028 4.953 1.095 13.977 -0.1826 0.2102 -0.1519 35710TIP3 H178029 4.981 1.158 13.910 0.4002 0.5951 0.4395 35710TIP3 H278030 4.906 1.149 14.041 0.2442 0.0408 0.3146 35711TIP3 OH278031 2.688 10.677 13.694 -0.2100 0.1490 0.3299 35711TIP3 H178032 2.660 10.620 13.766 0.8700 0.2837 0.8728 35711TIP3 H278033 2.657 10.764 13.719 -0.4258 0.0820 0.2985 35712TIP3 OH278034 7.576 9.798 2.970 0.4434 0.0062 0.0537 35712TIP3 H178035 7.625 9.746 3.034 -2.4336 0.5385 2.9697 35712TIP3 H278036 7.528 9.862 3.022 -1.3194 1.2107 -2.7758 35713TIP3 OH278037 5.696 9.304 10.471 0.4160 -0.3189 0.0907 35713TIP3 H178038 5.682 9.381 10.526 -0.7048 -0.2582 -0.2583 35713TIP3 H278039 5.613 9.293 10.424 0.9324 -1.1079 -0.6539 35714TIP3 OH278040 10.672 6.728 12.531 -0.2084 0.8445 0.6428 35714TIP3 H178041 10.688 6.712 12.624 -0.7733 2.1077 0.9850 35714TIP3 H278042 10.582 6.700 12.516 0.5622 -1.4734 -0.0918 35715TIP3 OH278043 11.658 4.693 0.171 -0.5140 -0.1663 0.8483 35715TIP3 H178044 11.620 4.665 0.088 -2.2568 4.0598 -0.0369 35715TIP3 H278045 11.734 4.747 0.146 -0.9055 0.9402 1.9404 35716TIP3 OH278046 2.924 7.197 13.513 0.1293 0.9249 -0.1514 35716TIP3 H178047 2.948 7.122 13.568 1.1420 1.4966 0.1889 35716TIP3 H278048 2.973 7.271 13.549 -3.4394 2.6348 1.7828 35717TIP3 OH278049 5.337 2.304 9.990 -0.1487 -0.1021 0.3108 35717TIP3 H178050 5.273 2.265 10.051 -1.3017 1.0892 -0.0992 35717TIP3 H278051 5.406 2.338 10.047 -1.0839 0.7605 0.9615 35718TIP3 OH278052 4.823 11.701 14.090 0.1021 -0.0989 -0.1258 35718TIP3 H178053 4.738 11.665 14.063 -0.2743 0.5732 0.1469 35718TIP3 H278054 4.814 11.716 14.184 -0.1437 1.7117 -0.3928 35719TIP3 OH278055 11.477 4.421 10.181 -0.1270 0.3348 0.5353 35719TIP3 H178056 11.450 4.470 10.103 0.9534 1.0800 0.6134 35719TIP3 H278057 11.500 4.334 10.148 -3.1602 -0.5867 0.5512 35720TIP3 OH278058 10.240 3.933 3.443 0.7109 -0.3243 0.7591 35720TIP3 H178059 10.169 3.959 3.383 0.8274 -0.1214 0.7082 35720TIP3 H278060 10.256 3.841 3.422 0.1433 -0.5048 1.0892 35721TIP3 OH278061 1.597 3.493 3.507 -0.4173 -0.3147 -0.1029 35721TIP3 H178062 1.539 3.563 3.476 -0.6578 0.2417 1.5490 35721TIP3 H278063 1.665 3.488 3.439 -1.6701 -0.1149 -1.4359 35722TIP3 OH278064 5.129 1.783 9.683 -0.7577 0.7464 -0.6524 35722TIP3 H178065 5.217 1.789 9.647 -0.5741 -4.5683 -1.8623 35722TIP3 H278066 5.076 1.747 9.612 -2.7171 -0.8788 1.4860 35723TIP3 OH278067 6.439 10.142 14.531 0.2957 0.1287 -0.3991 35723TIP3 H178068 6.348 10.151 14.502 0.0587 -0.2397 0.2050 35723TIP3 H278069 6.489 10.197 14.471 -0.3204 0.2929 -0.7723 35724TIP3 OH278070 6.079 10.335 10.197 0.0971 -0.1853 0.3996 35724TIP3 H178071 6.033 10.412 10.164 -0.2221 -0.2477 0.6982 35724TIP3 H278072 6.092 10.352 10.290 2.2462 0.6267 0.0045 35725TIP3 OH278073 6.896 2.328 10.462 0.3613 -0.1508 0.3911 35725TIP3 H178074 6.936 2.344 10.547 1.1021 0.8410 -0.1190 35725TIP3 H278075 6.939 2.249 10.430 0.0487 -0.5527 0.9489 35726TIP3 OH278076 9.941 4.278 12.497 0.4083 -0.1922 1.2737 35726TIP3 H178077 9.952 4.252 12.588 -3.1141 -0.7250 1.6750 35726TIP3 H278078 9.919 4.371 12.501 1.9442 0.2183 0.7680 35727TIP3 OH278079 11.716 6.851 12.523 0.4077 -0.2474 0.4160 35727TIP3 H178080 11.694 6.762 12.549 0.8632 -0.4872 -0.0128 35727TIP3 H278081 11.633 6.899 12.527 0.2808 -0.5232 1.3076 35728TIP3 OH278082 11.245 8.090 11.943 -0.3600 0.3455 -0.3797 35728TIP3 H178083 11.335 8.061 11.933 0.8130 3.1677 0.9061 35728TIP3 H278084 11.197 8.010 11.966 2.1598 -0.9474 0.8671 35729TIP3 OH278085 5.390 4.807 3.018 0.1894 -0.5384 0.9612 35729TIP3 H178086 5.434 4.854 2.947 -1.9215 -1.2934 -0.9475 35729TIP3 H278087 5.459 4.753 3.057 1.2838 -0.6722 -1.0104 35730TIP3 OH278088 12.028 9.410 5.803 0.9412 0.2649 -0.0419 35730TIP3 H178089 12.078 9.346 5.753 0.1234 0.9132 -1.7689 35730TIP3 H278090 12.051 9.495 5.764 -1.6171 0.5639 -1.1207 35731TIP3 OH278091 0.826 7.313 1.931 -0.4554 -0.1732 0.6022 35731TIP3 H178092 0.800 7.382 1.992 -2.2950 -1.9229 1.9263 35731TIP3 H278093 0.750 7.300 1.875 0.3503 -0.2548 -0.5026 35732TIP3 OH278094 2.320 10.673 3.752 -0.5854 -0.1375 -0.0150 35732TIP3 H178095 2.395 10.663 3.810 -0.0493 -1.9577 -0.9467 35732TIP3 H278096 2.299 10.766 3.756 0.2097 0.0183 2.0923 35733TIP3 OH278097 11.936 1.906 10.159 -0.0763 -0.0667 -0.2781 35733TIP3 H178098 11.991 1.827 10.160 -1.7220 -1.2663 -1.0087 35733TIP3 H278099 11.903 1.913 10.249 0.2869 -0.0412 -0.1435 35734TIP3 OH278100 11.806 2.031 2.214 -0.1602 -0.5263 -0.7194 35734TIP3 H178101 11.880 1.978 2.242 0.5796 0.6072 -0.4638 35734TIP3 H278102 11.839 2.121 2.215 -1.2045 -0.1094 -1.7015 35735TIP3 OH278103 5.175 0.943 14.857 -0.0849 0.2194 -0.0178 35735TIP3 H178104 5.236 0.878 14.890 -0.1298 0.4780 0.5787 35735TIP3 H278105 5.135 0.902 14.780 1.8031 0.5631 -1.2438 35736TIP3 OH278106 2.302 8.117 2.592 -0.1831 -0.2645 0.2267 35736TIP3 H178107 2.330 8.030 2.623 -0.0249 -0.4101 -0.3100 35736TIP3 H278108 2.266 8.160 2.669 -2.3584 -1.6328 0.0738 35737TIP3 OH278109 0.869 10.080 5.157 0.0474 -0.2536 -0.3508 35737TIP3 H178110 0.854 10.010 5.220 -0.6347 0.9943 0.9198 35737TIP3 H278111 0.865 10.036 5.071 0.0684 -1.8212 0.4130 35738TIP3 OH278112 0.533 1.863 11.182 0.1490 0.3787 -0.1293 35738TIP3 H178113 0.494 1.817 11.257 -1.1311 1.1246 -0.3052 35738TIP3 H278114 0.486 1.828 11.107 1.6506 -0.6052 -0.6609 35739TIP3 OH278115 2.279 9.963 5.922 0.0142 0.0218 -0.3197 35739TIP3 H178116 2.282 10.021 5.998 -0.3414 -1.8003 1.1712 35739TIP3 H278117 2.187 9.935 5.917 0.5199 -1.9693 0.3237 35740TIP3 OH278118 11.255 10.850 2.897 -0.4654 -0.5704 -0.0400 35740TIP3 H178119 11.338 10.874 2.937 0.0017 -1.6908 -0.2923 35740TIP3 H278120 11.276 10.835 2.805 -0.7362 -1.7909 0.0810 35741TIP3 OH278121 5.289 6.687 10.763 -0.3243 0.1278 -0.3708 35741TIP3 H178122 5.376 6.719 10.738 -0.3597 -0.0474 -0.7299 35741TIP3 H278123 5.246 6.762 10.803 -0.0503 0.2478 -0.2952 35742TIP3 OH278124 2.503 0.170 13.943 -0.1674 0.2491 0.4002 35742TIP3 H178125 2.408 0.176 13.944 -0.2205 -0.4437 1.1466 35742TIP3 H278126 2.528 0.170 14.036 0.6161 1.1320 0.2057 35743TIP3 OH278127 1.016 7.371 1.498 -0.7398 -0.6202 0.1109 35743TIP3 H178128 1.080 7.442 1.506 -0.8153 -0.2227 -2.0753 35743TIP3 H278129 0.934 7.409 1.527 -0.7778 0.2464 -1.0402 35744TIP3 OH278130 9.754 0.011 2.895 0.1161 0.1923 -0.1131 35744TIP3 H178131 9.678 12.089 2.931 -0.8946 1.4789 -0.5823 35744TIP3 H278132 9.828 12.078 2.918 -1.1438 -2.0706 -1.2841 35745TIP3 OH278133 9.072 2.483 4.012 0.0731 0.4211 0.0975 35745TIP3 H178134 9.064 2.395 4.049 0.8345 -0.8605 -2.5875 35745TIP3 H278135 9.163 2.487 3.982 -0.6134 1.1917 -1.9954 35746TIP3 OH278136 3.741 0.881 10.682 -0.2038 0.0663 -0.1528 35746TIP3 H178137 3.771 0.936 10.610 0.0984 -1.0156 -0.8769 35746TIP3 H278138 3.747 0.792 10.648 0.5110 -0.5200 1.4032 35747TIP3 OH278139 2.032 0.056 10.297 0.0047 0.3334 0.1655 35747TIP3 H178140 2.113 0.078 10.249 0.5112 1.3604 1.4259 35747TIP3 H278141 2.052 12.097 10.340 -0.2297 -0.2715 -0.8529 35748TIP3 OH278142 3.972 6.261 11.028 -0.4588 0.1135 0.2431 35748TIP3 H178143 4.021 6.230 11.103 0.8214 2.9831 0.7386 35748TIP3 H278144 4.036 6.309 10.975 -1.2141 -2.0281 -2.9534 35749TIP3 OH278145 11.924 2.508 1.249 -0.5165 0.0718 -0.3247 35749TIP3 H178146 11.850 2.530 1.306 -1.4586 -2.3032 -0.5261 35749TIP3 H278147 11.889 2.511 1.161 -0.2652 -0.5737 -0.4556 35750TIP3 OH278148 5.707 5.172 1.057 0.2114 0.1690 0.0829 35750TIP3 H178149 5.652 5.106 1.013 -0.0502 0.4887 -0.0734 35750TIP3 H278150 5.650 5.209 1.124 -0.1418 1.2770 -0.7960 35751TIP3 OH278151 1.660 12.022 3.103 0.1355 -0.7427 0.0021 35751TIP3 H178152 1.643 12.090 3.037 0.0232 2.8997 3.4274 35751TIP3 H278153 1.577 12.011 3.148 0.3552 -2.6938 -0.0072 35752TIP3 OH278154 5.705 6.044 1.668 -0.2067 0.5413 -0.0403 35752TIP3 H178155 5.668 6.064 1.582 -0.7649 -0.0766 0.0495 35752TIP3 H278156 5.663 5.962 1.694 -0.2429 0.8637 0.9498 35753TIP3 OH278157 10.492 6.299 0.759 -0.2554 0.0108 -0.0920 35753TIP3 H178158 10.420 6.361 0.772 -0.1901 0.2253 -0.7144 35753TIP3 H278159 10.567 6.355 0.739 -0.5014 -0.2951 -2.0952 35754TIP3 OH278160 0.141 0.867 2.154 -0.3442 -0.7094 0.0834 35754TIP3 H178161 0.070 0.891 2.094 0.6052 1.6099 -0.2356 35754TIP3 H278162 0.218 0.861 2.097 -0.1060 -2.3681 0.5437 35755TIP3 OH278163 4.297 10.173 4.605 0.1143 0.0658 0.0372 35755TIP3 H178164 4.226 10.126 4.648 -1.1783 2.0647 0.2230 35755TIP3 H278165 4.254 10.229 4.541 1.7388 -0.2762 -1.4500 35756TIP3 OH278166 10.175 5.324 12.579 0.2796 0.2624 0.6939 35756TIP3 H178167 10.084 5.338 12.605 1.2470 2.0621 3.6143 35756TIP3 H278168 10.200 5.242 12.623 1.1050 1.8606 3.4611 35757TIP3 OH278169 11.593 3.030 10.311 0.7337 0.1359 -0.7754 35757TIP3 H178170 11.509 2.989 10.289 -0.0272 1.2385 -0.0082 35757TIP3 H278171 11.578 3.072 10.395 2.2614 -0.1743 -0.3222 35758TIP3 OH278172 7.170 8.040 15.173 -0.0675 0.1598 -0.0427 35758TIP3 H178173 7.225 7.975 15.216 -0.2832 0.1336 0.1999 35758TIP3 H278174 7.108 7.989 15.121 -0.2645 0.1649 0.1811 35759TIP3 OH278175 6.973 2.205 3.737 0.2973 0.5066 0.0746 35759TIP3 H178176 6.886 2.187 3.702 1.3863 -0.8198 -2.2198 35759TIP3 H278177 6.975 2.300 3.748 -1.4853 0.5397 0.4019 35760TIP3 OH278178 5.937 4.798 10.805 0.0859 -0.3397 -0.0847 35760TIP3 H178179 5.879 4.782 10.880 1.4804 1.2921 1.4140 35760TIP3 H278180 6.025 4.784 10.839 0.8168 1.5348 -1.0787 35761TIP3 OH278181 6.409 0.586 13.770 0.0202 0.3836 0.6820 35761TIP3 H178182 6.386 0.574 13.677 -0.7163 0.3289 0.8670 35761TIP3 H278183 6.455 0.505 13.793 -0.1225 0.2379 0.4651 35762TIP3 OH278184 11.133 2.336 6.309 0.0709 0.3718 0.4877 35762TIP3 H178185 11.162 2.282 6.382 -0.0729 -0.5869 -0.1406 35762TIP3 H278186 11.103 2.273 6.243 -0.6011 1.2394 -0.0607 35763TIP3 OH278187 11.609 2.657 14.198 0.2067 -0.3727 -0.3318 35763TIP3 H178188 11.538 2.655 14.134 -0.2797 -1.9441 0.1946 35763TIP3 H278189 11.687 2.677 14.148 -0.3254 -0.4982 -1.2268 35764TIP3 OH278190 9.449 0.751 10.382 -0.0537 -0.0961 -0.1750 35764TIP3 H178191 9.528 0.802 10.400 0.8761 -0.8554 -1.8258 35764TIP3 H278192 9.380 0.793 10.435 1.2050 1.2725 0.4478 35765TIP3 OH278193 2.518 8.433 11.949 0.2335 0.2514 0.0810 35765TIP3 H178194 2.441 8.410 11.897 -0.1407 -0.6481 1.0045 35765TIP3 H278195 2.535 8.525 11.927 -0.8539 0.3405 -0.4427 35766TIP3 OH278196 2.772 7.954 10.626 0.1398 0.7762 0.6897 35766TIP3 H178197 2.827 7.880 10.598 -0.0935 0.8940 -0.0915 35766TIP3 H278198 2.683 7.925 10.609 0.0779 1.5792 -0.5111 35767TIP3 OH278199 9.200 8.202 15.311 0.5223 0.1365 -0.0180 35767TIP3 H178200 9.186 8.127 15.254 0.8244 -0.1165 0.2362 35767TIP3 H278201 9.133 8.266 15.285 -0.2069 -0.5014 0.2607 35768TIP3 OH278202 8.919 3.902 0.700 -0.7447 0.3069 0.3168 35768TIP3 H178203 8.936 3.896 0.794 0.4616 1.2465 0.1865 35768TIP3 H278204 8.825 3.893 0.692 -0.9274 0.7485 1.6796 35769TIP3 OH278205 1.051 2.852 11.943 -0.3342 0.2016 0.5557 35769TIP3 H178206 1.122 2.789 11.957 -0.2338 0.2917 0.4528 35769TIP3 H278207 1.008 2.858 12.028 1.5014 2.2369 1.4627 35770TIP3 OH278208 4.990 2.967 11.743 0.3817 0.0644 -0.0122 35770TIP3 H178209 5.053 3.018 11.692 1.6501 -1.4422 -0.0191 35770TIP3 H278210 4.972 2.890 11.688 0.7402 -0.9179 1.2077 35771TIP3 OH278211 7.210 8.832 13.768 -0.4179 -0.3187 0.0563 35771TIP3 H178212 7.126 8.866 13.738 -0.8229 -1.7840 -0.5546 35771TIP3 H278213 7.265 8.831 13.689 -0.4911 -1.2595 0.0015 35772TIP3 OH278214 10.552 7.939 13.728 -0.0132 -0.4247 -0.0746 35772TIP3 H178215 10.465 7.907 13.752 -0.7743 -1.0620 -3.2218 35772TIP3 H278216 10.541 8.033 13.717 0.6808 0.1281 2.9762 35773TIP3 OH278217 4.820 5.735 3.300 -0.6761 -0.2100 -0.1983 35773TIP3 H178218 4.905 5.706 3.266 0.0349 -0.0397 1.3411 35773TIP3 H278219 4.769 5.654 3.307 -0.1871 -0.5033 0.0564 35774TIP3 OH278220 8.551 7.985 10.174 0.1429 0.2496 0.2770 35774TIP3 H178221 8.627 7.944 10.214 0.1282 -0.5338 -0.4739 35774TIP3 H278222 8.487 7.992 10.246 -0.2779 -2.0969 0.2087 35775TIP3 OH278223 1.175 11.222 13.358 -0.3047 -0.6386 0.7989 35775TIP3 H178224 1.243 11.184 13.414 -0.3220 -0.5339 0.8928 35775TIP3 H278225 1.127 11.281 13.416 -0.1137 -0.2770 0.5908 35776TIP3 OH278226 2.623 5.342 12.785 0.3267 0.0010 0.4088 35776TIP3 H178227 2.714 5.356 12.759 1.0545 0.1820 2.7924 35776TIP3 H278228 2.618 5.250 12.811 -0.9268 -0.7645 -2.2073 35777TIP3 OH278229 10.761 4.711 14.855 0.3900 -0.2743 -0.0145 35777TIP3 H178230 10.821 4.776 14.893 -1.4453 0.2389 2.2489 35777TIP3 H278231 10.711 4.679 14.930 -1.4452 -1.4324 -1.6606 35778TIP3 OH278232 3.840 10.755 14.047 -0.2441 -0.7363 -0.5984 35778TIP3 H178233 3.878 10.717 13.968 1.3281 -0.9629 0.2128 35778TIP3 H278234 3.751 10.721 14.050 0.0898 -1.7724 -1.5777 35779TIP3 OH278235 9.764 0.244 1.546 -0.1509 0.1298 -0.0404 35779TIP3 H178236 9.720 0.170 1.589 0.2273 0.3953 0.8329 35779TIP3 H278237 9.794 0.208 1.463 1.5135 -1.2331 1.0656 35780TIP3 OH278238 2.396 9.429 10.374 -0.2473 -0.4002 -0.1139 35780TIP3 H178239 2.419 9.462 10.461 -2.0342 -1.6051 0.8593 35780TIP3 H278240 2.339 9.497 10.337 0.9414 0.3684 -0.6214 35781TIP3 OH278241 1.348 7.326 0.595 0.1902 0.5346 0.1534 35781TIP3 H178242 1.257 7.305 0.615 -0.6754 0.9448 -2.8694 35781TIP3 H278243 1.356 7.420 0.613 0.4668 0.2281 1.7565 35782TIP3 OH278244 7.377 3.270 1.084 0.2431 -0.3135 0.3304 35782TIP3 H178245 7.403 3.228 1.166 -1.5487 -1.0628 0.5709 35782TIP3 H278246 7.348 3.357 1.110 -1.7605 -1.0608 0.7859 35783TIP3 OH278247 8.050 11.902 0.138 0.2688 0.4732 0.6309 35783TIP3 H178248 8.079 11.812 0.154 -0.9800 -0.2122 -0.6522 35783TIP3 H278249 8.033 11.905 0.044 0.3465 2.0872 0.6430 35784TIP3 OH278250 8.040 3.316 10.537 -0.1773 -0.0285 -0.4882 35784TIP3 H178251 7.999 3.234 10.511 -2.9952 1.2785 -0.5612 35784TIP3 H278252 8.060 3.305 10.630 1.6321 -1.5350 -0.9948 35785TIP3 OH278253 1.969 9.795 15.152 0.3725 0.0867 0.6284 35785TIP3 H178254 2.017 9.855 15.095 -0.7161 1.3516 0.9818 35785TIP3 H278255 2.031 9.774 15.222 0.8717 0.5821 0.3449 35786TIP3 OH278256 2.611 0.282 14.356 0.1923 0.0173 0.9035 35786TIP3 H178257 2.657 0.364 14.341 -0.7108 -0.0499 -3.0798 35786TIP3 H278258 2.522 0.297 14.326 0.0896 -2.4647 -0.3043 35787TIP3 OH278259 10.168 4.204 1.511 0.4909 -0.3259 -0.8786 35787TIP3 H178260 10.183 4.138 1.579 0.1935 1.0967 0.6189 35787TIP3 H278261 10.104 4.264 1.549 0.2715 0.4993 -2.4467 35788TIP3 OH278262 1.184 8.550 2.516 -0.2631 -0.4888 -0.1558 35788TIP3 H178263 1.150 8.479 2.570 0.1705 -1.0444 -0.6038 35788TIP3 H278264 1.279 8.543 2.524 -0.2079 -0.2468 -0.5807 35789TIP3 OH278265 0.479 0.253 12.932 -0.6502 0.3806 0.2552 35789TIP3 H178266 0.538 0.218 12.865 -0.6548 1.2736 -0.2436 35789TIP3 H278267 0.419 0.309 12.883 -1.0258 0.5851 0.9387 35790TIP3 OH278268 7.606 0.969 3.492 -0.2395 0.2355 -0.3037 35790TIP3 H178269 7.664 0.929 3.427 -0.2895 1.0363 -0.8502 35790TIP3 H278270 7.625 0.922 3.573 0.0289 -0.5864 -0.8271 35791TIP3 OH278271 11.723 8.695 13.710 0.2491 -0.2379 -0.2692 35791TIP3 H178272 11.755 8.785 13.720 -0.1370 -0.2947 2.2705 35791TIP3 H278273 11.715 8.682 13.616 -1.7294 3.1453 -0.7354 35792TIP3 OH278274 3.537 2.184 12.784 -0.0381 -0.2547 0.7048 35792TIP3 H178275 3.590 2.220 12.713 0.5658 -0.9995 0.7681 35792TIP3 H278276 3.451 2.224 12.773 -0.1034 -0.7512 -0.7538 35793TIP3 OH278277 3.693 11.350 0.297 0.0188 0.2572 0.0334 35793TIP3 H178278 3.645 11.357 0.380 -0.7299 0.1439 -0.3750 35793TIP3 H278279 3.732 11.436 0.285 2.4459 -0.4903 1.8361 35794TIP3 OH278280 6.398 11.164 14.189 -0.3327 0.9141 0.1847 35794TIP3 H178281 6.315 11.198 14.156 -1.3452 0.3439 2.0154 35794TIP3 H278282 6.410 11.207 14.273 0.8147 0.3738 0.3193 35795TIP3 OH278283 2.978 0.092 11.175 -0.3167 -0.2185 0.3417 35795TIP3 H178284 3.062 0.138 11.168 -0.0153 -0.6461 0.9469 35795TIP3 H278285 2.967 0.048 11.090 -0.6477 1.0070 -0.2641 35796TIP3 OH278286 2.084 2.709 11.334 0.4783 -0.3226 -0.4048 35796TIP3 H178287 2.057 2.757 11.412 -0.9550 1.9506 -2.1768 35796TIP3 H278288 2.132 2.633 11.368 -0.8132 0.0977 2.6683 35797TIP3 OH278289 3.272 11.642 11.616 0.0065 0.0796 -0.5671 35797TIP3 H178290 3.178 11.642 11.601 0.1353 0.3406 -1.3823 35797TIP3 H278291 3.299 11.734 11.607 0.6312 -0.2463 -2.2577 35798TIP3 OH278292 7.407 4.968 14.636 0.3329 0.2601 0.6315 35798TIP3 H178293 7.393 5.061 14.615 -2.7049 -0.0925 0.5804 35798TIP3 H278294 7.421 4.927 14.551 1.7206 0.6199 0.6555 35799TIP3 OH278295 9.655 10.617 15.414 -0.6604 0.0112 0.3251 35799TIP3 H178296 9.629 10.534 15.454 -1.0328 -0.6094 -1.1484 35799TIP3 H278297 9.747 10.605 15.392 -0.6430 0.0827 0.3604 35800TIP3 OH278298 2.337 10.541 4.698 0.0465 -0.0082 0.6311 35800TIP3 H178299 2.269 10.554 4.632 1.9267 -0.8710 -1.6154 35800TIP3 H278300 2.375 10.628 4.710 0.5014 -0.0555 -0.3902 35801TIP3 OH278301 8.911 11.143 4.149 -0.5585 0.1860 -0.0807 35801TIP3 H178302 8.830 11.191 4.168 -1.7609 -1.1198 -1.5712 35801TIP3 H278303 8.949 11.190 4.075 0.2952 1.0305 0.8665 35802TIP3 OH278304 8.186 8.823 14.233 0.8487 0.0210 0.0390 35802TIP3 H178305 8.143 8.768 14.299 -0.9400 1.1416 -0.1135 35802TIP3 H278306 8.206 8.904 14.279 0.2770 0.5250 -0.5813 35803TIP3 OH278307 6.978 2.522 10.836 0.1695 -0.0393 -0.1920 35803TIP3 H178308 7.005 2.601 10.789 0.2782 1.0233 1.5816 35803TIP3 H278309 6.978 2.548 10.928 -1.2366 -1.7035 0.3153 35804TIP3 OH278310 2.643 7.146 14.977 0.0199 -0.2934 -0.4763 35804TIP3 H178311 2.616 7.211 14.913 0.0360 -0.0326 -0.2183 35804TIP3 H278312 2.604 7.064 14.946 -0.3939 -0.0732 -0.5470 35805TIP3 OH278313 8.405 3.344 13.827 0.1276 0.0301 -0.0272 35805TIP3 H178314 8.423 3.404 13.899 0.0739 0.2431 -0.1893 35805TIP3 H278315 8.386 3.261 13.870 1.7715 -0.2956 0.1453 35806TIP3 OH278316 5.972 2.120 11.365 -0.2928 -0.2333 -0.4356 35806TIP3 H178317 6.017 2.197 11.398 1.6453 -1.3763 -0.2892 35806TIP3 H278318 5.947 2.143 11.276 -0.4367 0.8325 -0.1283 35807TIP3 OH278319 0.373 8.326 6.326 -0.2395 -0.0392 -0.0291 35807TIP3 H178320 0.367 8.291 6.415 -0.3117 1.3782 0.5608 35807TIP3 H278321 0.461 8.363 6.320 -0.2288 -0.1384 -0.5618 35808TIP3 OH278322 0.435 5.568 14.516 0.9115 0.1155 0.4726 35808TIP3 H178323 0.373 5.632 14.482 -0.1148 -1.7954 -1.5521 35808TIP3 H278324 0.380 5.505 14.563 1.4820 -0.8199 -0.0799 35809TIP3 OH278325 5.388 4.897 14.682 -0.4949 -0.6766 0.7980 35809TIP3 H178326 5.421 4.808 14.700 1.4941 -0.4895 -1.3810 35809TIP3 H278327 5.449 4.954 14.729 1.0303 -0.4015 -1.3691 35810TIP3 OH278328 0.840 4.766 15.147 -0.1835 0.4347 0.3781 35810TIP3 H178329 0.778 4.775 15.220 -0.4931 0.5621 0.1019 35810TIP3 H278330 0.888 4.685 15.166 -0.4218 0.3473 0.6064 35811TIP3 OH278331 8.828 10.274 10.777 -0.4458 0.0189 -0.9323 35811TIP3 H178332 8.893 10.292 10.709 -1.9131 -0.1118 -2.4552 35811TIP3 H278333 8.877 10.232 10.847 0.8457 -1.6908 -2.7422 35812TIP3 OH278334 4.482 9.013 12.599 -0.1501 -0.3002 -0.2706 35812TIP3 H178335 4.565 9.045 12.634 -0.3666 -0.9644 0.8983 35812TIP3 H278336 4.484 8.919 12.615 -1.2947 -0.2664 0.1422 35813TIP3 OH278337 6.322 1.663 0.989 -0.1644 -0.1094 0.7772 35813TIP3 H178338 6.370 1.650 0.907 -0.4178 -1.0391 0.7587 35813TIP3 H278339 6.239 1.616 0.975 1.2228 -3.5448 2.8415 35814TIP3 OH278340 7.673 2.729 0.451 0.7067 0.3880 0.1051 35814TIP3 H178341 7.608 2.733 0.521 0.5008 -2.5397 0.1922 35814TIP3 H278342 7.744 2.785 0.481 1.3936 -2.0661 3.6166 35815TIP3 OH278343 9.772 10.138 5.270 -0.0025 -0.5907 -0.2572 35815TIP3 H178344 9.724 10.185 5.202 2.4356 0.6607 -1.2426 35815TIP3 H278345 9.816 10.207 5.320 -2.4029 -1.3698 3.3269 35816TIP3 OH278346 8.587 7.021 5.365 -0.3326 -0.5135 -0.2763 35816TIP3 H178347 8.568 7.013 5.271 -3.1121 0.8291 0.0703 35816TIP3 H278348 8.632 7.105 5.373 0.7044 -1.0380 -0.4776 35817TIP3 OH278349 10.104 5.701 10.460 -0.5177 -0.5587 -0.1365 35817TIP3 H178350 10.109 5.613 10.423 -0.8515 0.2519 -2.2417 35817TIP3 H278351 10.011 5.726 10.452 -0.2197 0.4377 -0.7897 35818TIP3 OH278352 4.745 2.149 12.520 -0.1716 -0.2085 0.2117 35818TIP3 H178353 4.695 2.068 12.530 0.9957 -0.9979 -0.0722 35818TIP3 H278354 4.736 2.193 12.604 1.8521 -2.2424 1.6243 35819TIP3 OH278355 4.757 4.054 11.547 0.1560 -0.0448 0.8207 35819TIP3 H178356 4.795 4.136 11.516 1.0302 -1.0733 -0.9445 35819TIP3 H278357 4.819 3.987 11.520 -0.3145 -1.2830 2.6347 35820TIP3 OH278358 1.479 9.271 2.258 0.1453 0.8331 0.2616 35820TIP3 H178359 1.481 9.312 2.344 0.6716 1.7344 -0.1690 35820TIP3 H278360 1.561 9.296 2.217 0.9507 -1.4457 0.3184 35821TIP3 OH278361 8.520 1.803 10.043 0.1983 0.3197 0.5997 35821TIP3 H178362 8.580 1.858 10.093 0.1085 0.6059 0.3953 35821TIP3 H278363 8.498 1.855 9.965 0.8883 -0.4088 -0.0969 35822TIP3 OH278364 11.333 9.391 3.558 0.4311 -0.3820 -0.1890 35822TIP3 H178365 11.295 9.410 3.644 -1.3872 0.3634 -1.0976 35822TIP3 H278366 11.315 9.298 3.544 -0.6107 -0.1699 -0.3617 35823TIP3 OH278367 3.785 8.410 1.853 0.4265 0.7260 -0.4566 35823TIP3 H178368 3.798 8.481 1.916 3.3449 0.7750 -0.9865 35823TIP3 H278369 3.834 8.437 1.776 0.0885 -1.0512 -1.3400 35824TIP3 OH278370 6.143 0.001 8.877 -0.4598 0.5436 0.1335 35824TIP3 H178371 6.199 0.017 8.801 -0.8825 -1.0260 -0.5604 35824TIP3 H278372 6.129 12.030 8.876 -1.3072 0.6298 1.5920 35825TIP3 OH278373 10.283 3.587 11.028 -0.5098 0.8345 -0.0377 35825TIP3 H178374 10.359 3.545 11.068 -1.8045 -1.8005 -0.1077 35825TIP3 H278375 10.247 3.643 11.097 -0.0511 -0.0340 0.9285 35826TIP3 OH278376 8.025 3.157 1.609 0.0066 0.0942 0.2186 35826TIP3 H178377 8.076 3.150 1.528 0.6725 -0.2088 0.6552 35826TIP3 H278378 7.974 3.237 1.598 1.7409 1.2974 0.4088 35827TIP3 OH278379 5.640 11.266 10.565 0.7471 0.2912 -0.8432 35827TIP3 H178380 5.650 11.269 10.660 -0.5292 -2.6930 -0.4763 35827TIP3 H278381 5.548 11.241 10.552 0.6282 1.5947 -2.9315 35828TIP3 OH278382 11.285 0.795 10.753 0.3119 -0.3039 0.2416 35828TIP3 H178383 11.363 0.753 10.716 -1.2347 -1.4287 -1.9751 35828TIP3 H278384 11.211 0.749 10.713 -1.5360 0.8005 2.1540 35829TIP3 OH278385 1.270 6.943 4.027 0.0892 0.0849 0.5733 35829TIP3 H178386 1.335 6.915 4.091 1.5118 -0.4103 -1.0183 35829TIP3 H278387 1.203 6.875 4.029 1.8544 -1.8069 -0.8766 35830TIP3 OH278388 4.556 7.776 13.350 -0.4840 -0.2699 0.5397 35830TIP3 H178389 4.508 7.694 13.356 -1.0610 -0.0363 -0.4986 35830TIP3 H278390 4.587 7.779 13.259 -1.0690 0.9613 0.3568 35831TIP3 OH278391 7.753 8.621 2.008 0.0820 0.0466 0.0911 35831TIP3 H178392 7.835 8.587 2.044 0.9057 0.1335 -1.6348 35831TIP3 H278393 7.708 8.543 1.974 0.2497 0.2158 -0.5196 35832TIP3 OH278394 2.738 9.036 12.298 0.0144 -0.6007 0.2845 35832TIP3 H178395 2.720 8.949 12.333 -0.6511 -0.6295 -0.1137 35832TIP3 H278396 2.801 9.022 12.227 0.0271 -0.7370 0.3237 35833TIP3 OH278397 2.697 8.491 0.300 0.3987 0.0284 0.7789 35833TIP3 H178398 2.749 8.566 0.269 -1.9705 0.9884 -1.1602 35833TIP3 H278399 2.691 8.433 0.224 -0.6074 -0.4896 1.2365 35834TIP3 OH278400 9.237 8.935 0.150 0.0848 0.4595 -0.5889 35834TIP3 H178401 9.171 8.931 0.219 1.3400 -0.3627 0.6199 35834TIP3 H278402 9.281 8.850 0.155 3.3335 2.0653 0.8477 35835TIP3 OH278403 1.920 3.421 12.757 0.2870 0.1778 -0.6302 35835TIP3 H178404 1.840 3.376 12.786 0.1573 0.0324 -1.1965 35835TIP3 H278405 1.949 3.470 12.834 -1.1852 1.4632 -0.8395 35836TIP3 OH278406 8.594 3.442 13.182 -0.8423 -0.5832 -1.0708 35836TIP3 H178407 8.601 3.477 13.093 0.2297 1.0887 -0.3747 35836TIP3 H278408 8.503 3.460 13.208 -0.8816 -0.1774 -1.4814 35837TIP3 OH278409 0.458 2.465 15.065 0.3260 -0.0500 0.7902 35837TIP3 H178410 0.453 2.504 14.978 -0.4664 0.7877 1.1877 35837TIP3 H278411 0.401 2.389 15.060 -0.1224 0.2832 0.7070 35838TIP3 OH278412 6.737 11.862 14.744 -0.1930 0.4019 -0.1270 35838TIP3 H178413 6.708 11.793 14.804 -2.2690 0.2736 -1.2142 35838TIP3 H278414 6.832 11.849 14.738 0.1216 0.4181 3.0495 35839TIP3 OH278415 3.122 6.931 12.460 0.2705 0.4046 0.2464 35839TIP3 H178416 3.191 6.958 12.400 -0.3983 1.8045 0.0623 35839TIP3 H278417 3.060 7.005 12.461 -1.1426 -0.7383 0.5321 35840TIP3 OH278418 0.439 4.877 14.897 -0.5488 0.0674 -0.3265 35840TIP3 H178419 0.516 4.927 14.922 -0.2225 -0.9397 0.7327 35840TIP3 H278420 0.381 4.881 14.973 -1.0994 -0.0595 -0.7235 35841TIP3 OH278421 2.404 5.900 12.066 -0.0843 0.2504 0.1345 35841TIP3 H178422 2.425 5.978 12.117 -1.3028 1.9146 -1.7485 35841TIP3 H278423 2.479 5.888 12.008 0.8644 -1.0597 1.5638 35842TIP3 OH278424 3.248 1.274 4.510 -0.6111 -0.2256 -0.0853 35842TIP3 H178425 3.330 1.267 4.560 -0.3303 -1.2840 -0.6542 35842TIP3 H278426 3.230 1.367 4.505 0.4776 0.0093 0.2106 35843TIP3 OH278427 4.482 5.565 12.197 0.2390 0.3952 -0.1258 35843TIP3 H178428 4.432 5.529 12.270 0.3007 1.1709 0.3081 35843TIP3 H278429 4.453 5.656 12.191 -0.5829 0.0802 -1.7639 35844TIP3 OH278430 9.371 3.457 13.883 0.1937 -0.0518 -0.1427 35844TIP3 H178431 9.413 3.543 13.889 -0.6448 0.4589 -1.2467 35844TIP3 H278432 9.337 3.441 13.970 -1.9248 1.9579 -0.4971 35845TIP3 OH278433 3.484 0.642 10.921 -0.3292 -0.0749 0.3006 35845TIP3 H178434 3.572 0.628 10.887 -0.6142 0.5056 -0.6914 35845TIP3 H278435 3.495 0.704 10.993 0.0052 0.4372 -0.1916 35846TIP3 OH278436 1.057 1.755 10.714 -0.1176 -0.1762 -0.2383 35846TIP3 H178437 1.081 1.811 10.641 0.7651 -2.1473 -1.5495 35846TIP3 H278438 0.965 1.733 10.698 -0.1866 0.1234 -0.2553 35847TIP3 OH278439 9.756 1.554 12.679 0.1670 -0.3749 0.2862 35847TIP3 H178440 9.715 1.494 12.616 0.8948 -0.4233 -0.1579 35847TIP3 H278441 9.689 1.570 12.745 0.2260 -2.3368 0.8688 35848TIP3 OH278442 2.193 11.015 0.543 0.1363 0.1157 -0.1827 35848TIP3 H178443 2.192 10.933 0.493 -0.3890 -1.1052 1.7383 35848TIP3 H278444 2.225 10.990 0.629 0.7106 2.1086 0.2271 35849TIP3 OH278445 6.434 5.611 2.517 -0.0370 -0.3071 -0.1077 35849TIP3 H178446 6.369 5.570 2.460 -2.7170 3.4244 -0.1535 35849TIP3 H278447 6.408 5.584 2.605 0.1988 -1.1493 -0.2904 35850TIP3 OH278448 2.436 10.898 13.264 -0.0371 -0.4544 -0.2904 35850TIP3 H178449 2.465 10.929 13.350 1.4813 -1.6495 -0.3358 35850TIP3 H278450 2.374 10.827 13.284 0.7861 -1.1484 -0.1624 35851TIP3 OH278451 7.941 4.606 4.008 -0.2634 -0.1388 -0.3317 35851TIP3 H178452 7.855 4.564 4.005 -0.7308 0.7772 -0.1861 35851TIP3 H278453 7.973 4.601 3.918 0.0780 -1.5402 -0.1642 35852TIP3 OH278454 5.371 10.224 2.935 0.4232 0.9180 -0.4892 35852TIP3 H178455 5.344 10.216 2.843 0.4762 1.1311 -0.5219 35852TIP3 H278456 5.299 10.270 2.977 0.7536 1.5325 -0.5870 35853TIP3 OH278457 8.411 0.019 1.785 -0.6647 -0.3284 0.2183 35853TIP3 H178458 8.322 12.113 1.801 -1.2039 0.9033 -0.3660 35853TIP3 H278459 8.403 0.113 1.769 0.7189 -0.2167 0.0143 35854TIP3 OH278460 0.220 10.342 9.003 -0.1606 0.3596 -0.2044 35854TIP3 H178461 0.295 10.283 8.995 -1.3698 -1.1975 -0.5524 35854TIP3 H278462 0.234 10.388 9.086 0.4091 -1.0323 0.5030 35855TIP3 OH278463 10.607 4.630 1.523 0.4656 -0.0086 0.5393 35855TIP3 H178464 10.625 4.614 1.430 -1.2084 -0.7158 0.2949 35855TIP3 H278465 10.612 4.725 1.532 2.2671 -0.0172 0.1255 35856TIP3 OH278466 3.858 6.200 12.915 0.3506 0.1842 -0.3553 35856TIP3 H178467 3.771 6.161 12.924 1.3089 -1.5754 2.6396 35856TIP3 H278468 3.856 6.244 12.830 -3.5918 0.6203 -0.2041 35857TIP3 OH278469 5.717 11.278 12.301 -0.2352 -0.3085 0.4311 35857TIP3 H178470 5.794 11.305 12.351 -0.0885 0.1502 -0.0281 35857TIP3 H278471 5.731 11.315 12.214 -1.1495 0.0911 0.4440 35858TIP3 OH278472 1.666 10.229 2.679 0.5244 0.1510 0.5113 35858TIP3 H178473 1.668 10.169 2.753 -0.9039 -0.4764 0.0834 35858TIP3 H278474 1.575 10.259 2.675 0.6280 0.3788 -0.8191 35859TIP3 OH278475 0.069 3.158 0.357 -0.3661 0.0759 -0.0661 35859TIP3 H178476 0.065 3.067 0.386 1.4050 0.9779 3.4509 35859TIP3 H278477 12.105 3.192 0.373 -0.4686 -0.4801 0.5829 35860TIP3 OH278478 6.243 9.768 0.649 -0.0860 0.8950 0.8034 35860TIP3 H178479 6.194 9.747 0.729 -0.3543 0.3587 0.5057 35860TIP3 H278480 6.198 9.842 0.611 -2.5454 -1.3777 -1.0401 35861TIP3 OH278481 5.725 3.489 4.282 0.0605 -0.0725 0.6769 35861TIP3 H178482 5.654 3.551 4.267 1.1287 1.3120 1.0774 35861TIP3 H278483 5.748 3.501 4.374 2.0054 0.8777 0.1170 35862TIP3 OH278484 3.722 3.429 12.658 0.1272 0.9906 -0.1497 35862TIP3 H178485 3.719 3.355 12.598 0.6284 0.3256 0.6135 35862TIP3 H278486 3.641 3.477 12.643 -0.9078 -0.5457 0.3643 35863TIP3 OH278487 0.318 6.886 12.727 0.1407 0.0223 -0.3714 35863TIP3 H178488 0.411 6.873 12.744 0.0675 -1.5516 -1.0456 35863TIP3 H278489 0.315 6.918 12.636 0.0843 1.4170 0.0969 35864TIP3 OH278490 4.483 8.081 13.086 -0.6372 -0.0418 0.0183 35864TIP3 H178491 4.458 7.989 13.079 0.6425 -0.5206 1.1843 35864TIP3 H278492 4.402 8.126 13.110 -1.2600 -0.8597 -0.4761 35865TIP3 OH278493 10.561 3.139 11.683 -0.1945 -0.2632 -0.0907 35865TIP3 H178494 10.556 3.080 11.758 -1.8069 -1.0633 -0.7670 35865TIP3 H278495 10.474 3.178 11.677 0.1972 0.5197 -0.9760 35866TIP3 OH278496 6.557 3.486 8.908 -0.0407 0.4767 0.5813 35866TIP3 H178497 6.557 3.411 8.967 -1.2898 0.3446 0.4266 35866TIP3 H278498 6.557 3.448 8.820 0.4678 0.6686 0.4945 35867TIP3 OH278499 6.295 5.769 9.483 -0.0377 0.3233 0.2619 35867TIP3 H178500 6.276 5.690 9.534 0.0417 0.1386 0.0027 35867TIP3 H278501 6.383 5.755 9.449 -0.4063 0.0830 -0.6203 35868TIP3 OH278502 5.214 7.267 10.291 0.3325 -0.1128 0.1240 35868TIP3 H178503 5.273 7.214 10.345 -1.2415 -0.0543 2.0438 35868TIP3 H278504 5.271 7.323 10.240 1.9630 -1.2668 0.5998 35869TIP3 OH278505 3.966 1.925 9.617 0.3582 0.2296 -0.4121 35869TIP3 H178506 3.876 1.947 9.593 -0.0765 0.8834 1.6082 35869TIP3 H278507 4.002 1.885 9.539 -0.2930 3.8499 -2.8129 35870TIP3 OH278508 11.406 9.307 14.949 0.2671 -0.2430 1.0705 35870TIP3 H178509 11.354 9.385 14.967 -0.1460 -0.2316 -0.0881 35870TIP3 H278510 11.344 9.235 14.958 -0.3670 -0.1456 -1.5736 35871TIP3 OH278511 11.131 4.494 15.302 0.7289 -0.4975 0.0333 35871TIP3 H178512 11.199 4.560 15.285 1.6058 -1.0708 1.1035 35871TIP3 H278513 11.057 4.520 15.248 1.0457 1.3813 0.4309 35872TIP3 OH278514 9.332 9.836 10.443 -0.2577 -0.7238 0.1366 35872TIP3 H178515 9.356 9.890 10.368 2.9108 0.3458 1.7113 35872TIP3 H278516 9.267 9.888 10.491 -1.3345 -0.8426 -1.1536 35873TIP3 OH278517 3.482 8.821 15.113 0.0542 0.5404 -0.0892 35873TIP3 H178518 3.565 8.864 15.133 0.6031 -0.3771 -0.3442 35873TIP3 H278519 3.505 8.748 15.055 -0.6953 -0.7803 1.1909 35874TIP3 OH278520 8.226 7.488 10.017 0.0699 -0.1098 0.2195 35874TIP3 H178521 8.287 7.428 9.974 0.0155 -1.2733 1.6884 35874TIP3 H278522 8.141 7.446 10.009 -0.5756 1.4156 -1.6499 35875TIP3 OH278523 11.213 1.540 9.532 -0.6781 0.3675 -0.1190 35875TIP3 H178524 11.196 1.634 9.545 -1.1789 0.7173 -2.7167 35875TIP3 H278525 11.134 1.497 9.564 -1.2001 1.0099 -0.5053 35876TIP3 OH278526 3.977 4.396 14.143 -0.1951 -0.4580 0.0413 35876TIP3 H178527 3.922 4.327 14.180 -0.2510 0.8723 2.7158 35876TIP3 H278528 4.065 4.375 14.173 -0.1175 0.2385 0.3425 35877TIP3 OH278529 3.073 0.855 4.901 -0.0783 -0.9324 0.2034 35877TIP3 H178530 3.152 0.874 4.851 0.3666 -0.4437 1.0558 35877TIP3 H278531 3.088 0.898 4.985 -2.4784 1.7244 -0.5777 35878TIP3 OH278532 6.193 4.655 9.616 0.5277 0.1768 -0.4112 35878TIP3 H178533 6.283 4.628 9.597 1.1473 0.7087 1.5465 35878TIP3 H278534 6.152 4.577 9.654 0.6809 0.4122 0.2477 35879TIP3 OH278535 9.956 7.687 11.051 0.1472 -0.2758 -0.1833 35879TIP3 H178536 9.972 7.776 11.020 -0.4211 -0.8098 -2.1374 35879TIP3 H278537 10.038 7.641 11.035 0.3356 -0.1889 0.5215 35880TIP3 OH278538 10.307 2.711 13.024 0.2142 -0.3745 0.1037 35880TIP3 H178539 10.399 2.715 13.049 -0.0729 -2.6579 1.8279 35880TIP3 H278540 10.258 2.734 13.103 -0.6884 -1.5552 -0.0742 35881TIP3 OH278541 1.434 7.279 1.150 0.0288 -0.4680 0.0458 35881TIP3 H178542 1.419 7.305 1.059 -0.4642 -0.9304 -0.0106 35881TIP3 H278543 1.389 7.195 1.159 1.2091 -1.1007 0.3398 35882TIP3 OH278544 4.622 11.125 1.716 -0.2701 -0.2564 0.4955 35882TIP3 H178545 4.648 11.076 1.638 -0.5358 -1.3747 1.0966 35882TIP3 H278546 4.538 11.086 1.742 -0.2835 0.2353 1.2229 35883TIP3 OH278547 5.391 4.616 13.642 0.7982 -0.5090 -0.3408 35883TIP3 H178548 5.445 4.541 13.667 -0.8701 -1.9664 -0.8962 35883TIP3 H278549 5.423 4.688 13.696 0.2206 -2.4174 2.7603 35884TIP3 OH278550 2.833 0.446 2.666 -0.3481 -0.0628 -0.0091 35884TIP3 H178551 2.902 0.403 2.616 0.1850 0.3501 0.3575 35884TIP3 H278552 2.791 0.374 2.715 1.1145 -0.0867 1.2817 35885TIP3 OH278553 8.847 3.950 10.942 0.8317 0.2824 -0.2372 35885TIP3 H178554 8.859 4.024 11.002 0.9207 0.1757 -0.1236 35885TIP3 H278555 8.870 3.985 10.856 -1.5006 1.1058 -0.6054 35886TIP3 OH278556 11.195 9.154 3.542 -0.4087 -0.0384 -0.2399 35886TIP3 H178557 11.171 9.129 3.632 0.6827 -0.2102 0.0091 35886TIP3 H278558 11.247 9.081 3.510 -0.5994 0.1316 -0.9434 35887TIP3 OH278559 2.048 0.379 3.879 -0.1011 0.7797 0.0182 35887TIP3 H178560 2.132 0.401 3.839 -0.6302 -0.3256 -1.8156 35887TIP3 H278561 1.983 0.422 3.822 -0.9215 -1.6964 -1.0586 35888TIP3 OH278562 0.558 5.442 12.918 -0.3937 -0.4130 -0.0442 35888TIP3 H178563 0.624 5.401 12.863 -2.4452 -1.1961 -2.1007 35888TIP3 H278564 0.515 5.506 12.861 -2.2944 -0.9212 0.7159 35889TIP3 OH278565 7.946 1.809 14.823 -0.2508 -0.0649 -0.2799 35889TIP3 H178566 7.859 1.777 14.797 -0.3766 0.9449 -1.2019 35889TIP3 H278567 7.938 1.905 14.819 0.9263 0.0417 -0.4443 35890TIP3 OH278568 0.717 4.635 2.089 -1.0590 0.5667 0.1354 35890TIP3 H178569 0.705 4.596 2.176 -1.6248 -1.4161 -0.7718 35890TIP3 H278570 0.629 4.636 2.051 -1.1938 3.5016 0.3686 35891TIP3 OH278571 10.282 9.095 5.042 -0.2335 -0.2830 -0.6393 35891TIP3 H178572 10.350 9.058 5.098 -0.6726 -0.0478 0.0576 35891TIP3 H278573 10.211 9.030 5.045 -0.7658 0.3156 0.1047 35892TIP3 OH278574 0.759 1.056 4.859 -0.1827 0.3482 0.1137 35892TIP3 H178575 0.817 1.001 4.912 -0.6351 0.8962 1.2155 35892TIP3 H278576 0.685 1.000 4.838 0.7640 -0.4093 -1.4415 35893TIP3 OH278577 4.381 1.504 12.357 -0.1510 0.1384 -0.1330 35893TIP3 H178578 4.463 1.472 12.321 0.3403 2.6985 -1.5295 35893TIP3 H278579 4.407 1.561 12.430 -0.8329 -0.6077 0.7152 35894TIP3 OH278580 11.992 0.952 10.514 0.0965 0.1733 0.7478 35894TIP3 H178581 12.071 1.001 10.491 0.1153 -0.2713 -0.1767 35894TIP3 H278582 12.003 0.867 10.470 0.1404 -0.7437 2.4292 35895TIP3 OH278583 8.554 4.063 15.030 0.1466 -0.2487 -0.7369 35895TIP3 H178584 8.559 4.125 14.957 -0.3280 -0.4329 -0.9326 35895TIP3 H278585 8.627 4.003 15.015 -0.7448 -1.1198 -1.8534 35896TIP3 OH278586 3.074 9.536 12.900 0.1966 -0.4946 -0.0896 35896TIP3 H178587 3.130 9.459 12.907 0.2529 -0.3754 0.8228 35896TIP3 H278588 3.012 9.514 12.830 0.3218 -1.3001 0.0462 35897TIP3 OH278589 1.706 2.159 1.067 0.6881 0.3960 0.3642 35897TIP3 H178590 1.741 2.157 0.978 1.9484 -0.6430 0.8392 35897TIP3 H278591 1.611 2.151 1.056 0.8171 0.4109 -0.8839 35898TIP3 OH278592 9.506 8.074 13.365 0.2045 -0.1913 0.8132 35898TIP3 H178593 9.464 7.988 13.377 -0.3704 0.0530 0.6148 35898TIP3 H278594 9.517 8.081 13.270 1.7132 -0.7160 0.9237 35899TIP3 OH278595 2.955 11.658 4.508 -0.3623 -0.1219 0.0165 35899TIP3 H178596 2.991 11.621 4.428 -1.4901 -0.1939 -0.4671 35899TIP3 H278597 2.980 11.596 4.577 1.3435 0.3668 -0.1086 35900TIP3 OH278598 1.939 1.195 11.664 1.2079 0.2346 0.2052 35900TIP3 H178599 1.882 1.272 11.660 2.3611 1.2123 1.6550 35900TIP3 H278600 1.921 1.156 11.749 -0.0961 -1.7384 -0.9141 35901TIP3 OH278601 10.546 8.868 12.017 0.3135 0.3608 0.2683 35901TIP3 H178602 10.542 8.962 11.999 1.3812 0.6747 1.5316 35901TIP3 H278603 10.517 8.859 12.107 -1.7506 -0.7964 -0.4449 35902TIP3 OH278604 5.544 0.404 3.249 -0.1574 -0.3119 -0.7363 35902TIP3 H178605 5.524 0.349 3.324 -1.2098 -0.7906 -1.3414 35902TIP3 H278606 5.464 0.404 3.197 0.5006 0.1156 -1.7956 35903TIP3 OH278607 2.879 3.465 13.886 -0.4703 0.5678 0.2400 35903TIP3 H178608 2.846 3.520 13.957 0.4569 2.1175 -0.4694 35903TIP3 H278609 2.901 3.527 13.816 -1.3311 -0.8852 -1.4224 35904TIP3 OH278610 10.548 12.087 5.154 -0.0285 -0.0076 -0.2135 35904TIP3 H178611 10.574 0.045 5.110 -1.0683 0.0298 -0.8005 35904TIP3 H278612 10.629 12.053 5.192 0.5084 1.0459 -0.3882 35905TIP3 OH278613 7.538 7.173 14.110 -0.0405 0.8768 -0.0626 35905TIP3 H178614 7.590 7.121 14.171 -1.2900 0.6996 0.8742 35905TIP3 H278615 7.560 7.264 14.131 -1.3778 0.8701 1.5315 35906TIP3 OH278616 2.058 11.234 11.231 -0.0354 -0.1426 0.5990 35906TIP3 H178617 2.097 11.167 11.287 -0.9727 -1.7260 -0.5500 35906TIP3 H278618 1.965 11.234 11.254 -0.6930 -1.7108 -1.6632 35907TIP3 OH278619 3.489 9.294 12.736 -0.7678 0.1908 0.5153 35907TIP3 H178620 3.497 9.210 12.691 -2.1841 0.0145 0.5641 35907TIP3 H278621 3.401 9.325 12.715 -0.3313 1.5955 0.6309 35908TIP3 OH278622 10.047 6.441 3.266 0.4389 0.0463 -0.1662 35908TIP3 H178623 9.973 6.500 3.277 -0.6457 -1.3067 -0.0164 35908TIP3 H278624 10.013 6.354 3.287 2.1737 -0.5616 0.3149 35909TIP3 OH278625 7.999 1.475 13.173 0.1889 0.4693 -0.6751 35909TIP3 H178626 8.042 1.412 13.231 1.5042 1.0004 -1.0221 35909TIP3 H278627 7.910 1.441 13.163 0.1977 -0.1336 0.8889 35910TIP3 OH278628 9.042 4.176 2.051 0.4268 0.0162 0.0269 35910TIP3 H178629 8.982 4.112 2.088 1.5766 -0.9648 0.2461 35910TIP3 H278630 8.994 4.259 2.054 0.1551 -0.1671 2.9107 35911TIP3 OH278631 7.617 11.976 4.764 -0.4960 -0.5259 -0.7652 35911TIP3 H178632 7.616 11.970 4.668 -1.5617 -0.4903 -0.7776 35911TIP3 H278633 7.657 11.894 4.792 -0.2830 -0.5933 -1.2442 35912TIP3 OH278634 5.209 5.551 3.441 -0.2207 0.3284 -0.2603 35912TIP3 H178635 5.151 5.507 3.503 -0.4208 -1.7734 -1.8558 35912TIP3 H278636 5.233 5.632 3.486 -3.0406 0.5283 1.1469 35913TIP3 OH278637 3.181 1.556 2.285 0.2230 0.6287 0.2751 35913TIP3 H178638 3.269 1.528 2.309 0.7173 2.1324 0.3378 35913TIP3 H278639 3.189 1.650 2.269 -1.5479 0.9859 1.1970 35914TIP3 OH278640 5.614 10.532 5.944 -0.3286 -0.7289 -0.4367 35914TIP3 H178641 5.590 10.506 6.033 -1.3405 -2.2454 -1.1022 35914TIP3 H278642 5.572 10.617 5.931 -0.3077 -0.5757 0.4706 35915TIP3 OH278643 6.810 9.336 10.881 -0.7673 0.6067 -0.2491 35915TIP3 H178644 6.863 9.390 10.940 -1.9503 0.9795 0.5132 35915TIP3 H278645 6.869 9.265 10.856 0.3091 1.3617 0.0182 35916TIP3 OH278646 2.152 8.461 0.876 -0.0285 0.3710 0.4358 35916TIP3 H178647 2.238 8.420 0.868 0.2620 1.1656 -0.8028 35916TIP3 H278648 2.092 8.399 0.834 0.0768 0.2422 0.4727 35917TIP3 OH278649 0.575 1.234 9.682 -0.1403 -0.1342 0.3557 35917TIP3 H178650 0.662 1.218 9.646 1.7238 -0.5271 4.4065 35917TIP3 H278651 0.555 1.154 9.732 -2.2513 0.4760 0.5869 35918TIP3 OH278652 2.018 10.878 13.570 0.5080 0.5644 -0.3445 35918TIP3 H178653 2.062 10.888 13.654 3.7254 0.9191 -1.8984 35918TIP3 H278654 1.925 10.893 13.589 0.8602 -0.8427 3.3296 35919TIP3 OH278655 3.301 5.678 12.579 -0.6690 -0.0479 -0.5163 35919TIP3 H178656 3.350 5.699 12.658 -0.1470 -0.9166 -0.5982 35919TIP3 H278657 3.366 5.645 12.518 -0.7962 2.1249 -1.9252 35920TIP3 OH278658 11.985 6.207 12.214 0.1777 -0.1318 0.3438 35920TIP3 H178659 11.977 6.151 12.292 0.1233 -0.6759 -0.0501 35920TIP3 H278660 11.997 6.146 12.142 2.1765 0.4283 0.1555 35921TIP3 OH278661 3.054 0.939 13.065 0.0820 0.7147 1.0400 35921TIP3 H178662 2.995 0.942 13.140 -0.5728 0.5358 0.5369 35921TIP3 H278663 3.002 0.970 12.991 0.3755 -0.1890 0.4353 35922TIP3 OH278664 3.673 2.233 3.125 0.5348 -0.0138 -0.4119 35922TIP3 H178665 3.753 2.183 3.111 0.8395 0.4706 -0.3916 35922TIP3 H278666 3.648 2.263 3.037 2.9952 3.8839 0.0051 35923TIP3 OH278667 1.695 6.512 5.532 0.0393 -0.2046 0.1247 35923TIP3 H178668 1.600 6.503 5.527 -0.1900 0.5809 2.2061 35923TIP3 H278669 1.724 6.503 5.441 -1.9279 -1.2476 -0.4629 35924TIP3 OH278670 10.645 8.009 1.279 0.3694 0.3069 0.1560 35924TIP3 H178671 10.718 8.066 1.304 -0.8272 2.2010 -0.4147 35924TIP3 H278672 10.601 8.056 1.208 -0.2214 -1.7572 -0.9241 35925TIP3 OH278673 1.452 10.353 14.638 -0.0928 -0.2685 -0.1868 35925TIP3 H178674 1.545 10.371 14.652 0.2564 -2.1181 0.1084 35925TIP3 H278675 1.437 10.376 14.546 1.0593 -1.4327 -0.6949 35926TIP3 OH278676 7.822 10.552 14.881 -0.0962 -0.7329 -0.1661 35926TIP3 H178677 7.794 10.474 14.833 -1.7692 -0.3058 0.0718 35926TIP3 H278678 7.856 10.518 14.963 -0.6322 -1.2322 -0.1425 35927TIP3 OH278679 0.957 11.132 11.317 -0.1148 -0.2724 0.0202 35927TIP3 H178680 0.862 11.128 11.306 -0.1953 -1.7461 1.0394 35927TIP3 H278681 0.975 11.226 11.325 -1.5322 0.0218 0.1651 35928TIP3 OH278682 10.078 5.761 13.923 -0.7255 0.1614 0.1709 35928TIP3 H178683 10.042 5.722 13.843 -2.9179 3.3628 -0.6285 35928TIP3 H278684 10.020 5.730 13.992 0.1802 -1.3189 0.2992 35929TIP3 OH278685 2.287 11.452 3.276 -1.0795 0.9221 -0.3617 35929TIP3 H178686 2.258 11.361 3.277 0.9189 0.2460 -0.5596 35929TIP3 H278687 2.257 11.486 3.192 -1.8963 0.4893 -0.2563 35930TIP3 OH278688 2.506 7.181 13.087 -0.2535 0.6499 -0.3502 35930TIP3 H178689 2.590 7.139 13.070 -0.2171 0.8148 -0.5890 35930TIP3 H278690 2.527 7.272 13.108 -0.2305 0.2349 1.5482 35931TIP3 OH278691 7.484 5.871 5.208 0.1434 0.2074 0.4708 35931TIP3 H178692 7.505 5.787 5.248 1.2786 1.4644 2.7198 35931TIP3 H278693 7.413 5.906 5.261 -0.1234 0.8036 -0.2572 35932TIP3 OH278694 5.893 7.194 2.937 -0.3353 0.3375 -0.1747 35932TIP3 H178695 5.875 7.172 3.028 -0.1680 2.0907 0.3222 35932TIP3 H278696 5.831 7.263 2.916 1.8630 2.4335 -0.2469 35933TIP3 OH278697 1.890 7.787 2.847 -0.4061 0.2330 -0.0901 35933TIP3 H178698 1.928 7.872 2.867 -2.4625 0.7157 2.3428 35933TIP3 H278699 1.950 7.724 2.886 -0.4730 0.7982 0.9774 35934TIP3 OH278700 9.066 10.410 0.849 -0.7360 0.6405 0.8782 35934TIP3 H178701 8.985 10.370 0.883 -1.4965 1.4948 0.1272 35934TIP3 H278702 9.050 10.420 0.755 -0.9937 3.5590 1.1322 35935TIP3 OH278703 5.586 9.058 0.852 0.0129 -0.5400 -0.0758 35935TIP3 H178704 5.653 8.996 0.881 -0.8140 -1.3443 0.1505 35935TIP3 H278705 5.521 9.059 0.923 -0.9114 -0.8338 -0.8964 35936TIP3 OH278706 10.519 10.045 2.139 -0.3119 0.2257 -0.1985 35936TIP3 H178707 10.516 10.118 2.200 0.5874 0.0058 0.1289 35936TIP3 H278708 10.576 10.075 2.068 -0.6464 0.1565 -0.5018 35937TIP3 OH278709 3.843 0.401 0.662 0.1683 0.1907 0.3261 35937TIP3 H178710 3.888 0.317 0.653 -0.9779 -0.5478 1.2385 35937TIP3 H278711 3.797 0.411 0.578 -0.4405 -0.5545 0.5620 35938TIP3 OH278712 1.089 7.680 1.836 -0.0138 0.1078 -0.9372 35938TIP3 H178713 1.147 7.747 1.799 -1.8824 1.0423 -2.3073 35938TIP3 H278714 1.041 7.645 1.760 0.4184 -2.3480 -0.1758 35939TIP3 OH278715 3.649 6.265 14.582 -0.3542 0.2042 -0.7472 35939TIP3 H178716 3.742 6.246 14.574 -0.6141 -0.6767 -1.9608 35939TIP3 H278717 3.644 6.333 14.650 0.9398 -1.4471 1.1167 35940TIP3 OH278718 8.393 2.256 4.430 0.0538 -0.1466 -0.2187 35940TIP3 H178719 8.342 2.318 4.482 1.2830 -0.5077 1.4713 35940TIP3 H278720 8.480 2.295 4.423 0.7851 -1.5272 0.6683 35941TIP3 OH278721 6.697 11.605 9.349 0.1208 -0.5129 0.7222 35941TIP3 H178722 6.737 11.555 9.278 -1.3287 -0.4711 -0.1650 35941TIP3 H278723 6.719 11.696 9.330 -0.3411 -0.4936 0.2566 35942TIP3 OH278724 10.195 6.284 12.323 -0.3544 -0.4501 -0.4425 35942TIP3 H178725 10.120 6.268 12.267 -0.6571 0.1029 -0.1955 35942TIP3 H278726 10.185 6.374 12.354 -0.3516 -0.8210 0.7166 35943TIP3 OH278727 5.893 9.188 0.702 -0.0664 -0.6306 -0.3567 35943TIP3 H178728 5.946 9.143 0.767 -0.0982 0.9253 0.8152 35943TIP3 H278729 5.889 9.128 0.628 1.4072 -1.7446 0.4139 35944TIP3 OH278730 9.444 0.429 4.979 -0.0256 -0.0683 -0.5313 35944TIP3 H178731 9.390 0.476 5.042 -1.6612 0.7515 -2.4256 35944TIP3 H278732 9.432 0.477 4.897 -0.8952 -3.0835 -2.3215 35945TIP3 OH278733 10.898 3.562 2.432 0.6561 0.4492 -0.0698 35945TIP3 H178734 10.847 3.519 2.363 -1.2570 1.8701 0.3729 35945TIP3 H278735 10.874 3.654 2.425 1.4076 0.8036 1.6850 35946TIP3 OH278736 3.358 10.549 13.638 -0.0782 -0.4878 0.1369 35946TIP3 H178737 3.444 10.590 13.645 -1.7419 3.5550 -0.2837 35946TIP3 H278738 3.319 10.560 13.725 -0.2839 -2.2129 0.3070 35947TIP3 OH278739 0.889 3.386 6.227 -0.6036 -0.0546 -0.6664 35947TIP3 H178740 0.795 3.395 6.242 -0.6306 1.0399 -1.3622 35947TIP3 H278741 0.905 3.435 6.146 0.8882 1.5777 0.5451 35948TIP3 OH278742 11.869 2.756 15.208 -0.1642 -0.6905 0.8035 35948TIP3 H178743 11.959 2.724 15.213 0.0996 -0.7260 -2.2135 35948TIP3 H278744 11.818 2.679 15.183 -0.8187 -0.3523 1.0697 35949TIP3 OH278745 6.619 9.273 4.791 0.8263 0.0324 -0.2203 35949TIP3 H178746 6.558 9.217 4.744 1.2804 -1.1679 0.5663 35949TIP3 H278747 6.691 9.288 4.730 0.9108 -0.6226 -0.2882 35950TIP3 OH278748 9.227 11.088 3.904 -0.0215 0.0982 -0.4712 35950TIP3 H178749 9.286 11.019 3.875 -0.5289 -0.5463 -0.0082 35950TIP3 H278750 9.285 11.159 3.933 0.5618 -0.8616 0.7971 35951TIP3 OH278751 6.745 5.444 0.262 -0.3612 0.1402 0.1653 35951TIP3 H178752 6.840 5.447 0.276 -0.3130 0.3217 -0.2033 35951TIP3 H278753 6.717 5.366 0.310 -0.0934 0.3477 0.6695 35952TIP3 OH278754 2.938 9.332 13.249 -0.0398 -0.2311 -0.1608 35952TIP3 H178755 3.027 9.357 13.225 -0.3180 -0.0059 -0.9958 35952TIP3 H278756 2.883 9.402 13.212 -0.4804 0.2756 1.3576 35953TIP3 OH278757 11.744 0.623 4.682 0.2638 -0.0595 -0.2340 35953TIP3 H178758 11.762 0.679 4.757 2.0054 2.2889 -2.2154 35953TIP3 H278759 11.831 0.606 4.644 -0.4981 -1.6702 -1.3853 35954TIP3 OH278760 8.808 7.204 14.219 0.6806 0.1321 -0.5068 35954TIP3 H178761 8.787 7.235 14.132 0.2940 1.0504 -0.0954 35954TIP3 H278762 8.724 7.200 14.265 1.1152 1.9333 0.5342 35955TIP3 OH278763 9.617 12.078 15.285 0.3499 0.6626 0.4230 35955TIP3 H178764 9.579 0.025 15.338 0.9185 1.8888 -0.7581 35955TIP3 H278765 9.711 12.084 15.301 0.7683 2.3006 -2.0808 35956TIP3 OH278766 9.792 4.251 14.368 -0.2721 0.0726 0.3632 35956TIP3 H178767 9.879 4.258 14.407 0.0237 0.4889 -0.3470 35956TIP3 H278768 9.806 4.199 14.289 -0.2919 1.7085 -0.7804 35957TIP3 OH278769 0.169 5.494 0.971 -0.0598 -0.4152 -0.1021 35957TIP3 H178770 0.212 5.420 1.014 -1.4248 -0.2394 1.7176 35957TIP3 H278771 0.198 5.570 1.022 -1.4453 -0.1548 0.3328 35958TIP3 OH278772 8.630 5.551 10.863 -0.2753 0.0581 0.5707 35958TIP3 H178773 8.701 5.603 10.826 -1.2105 2.2068 1.6145 35958TIP3 H278774 8.576 5.527 10.788 0.0314 0.8536 0.0841 35959TIP3 OH278775 6.354 8.379 14.010 0.2300 -0.1815 -0.2210 35959TIP3 H178776 6.388 8.363 13.922 1.5360 1.0092 0.0285 35959TIP3 H278777 6.401 8.457 14.040 -0.6894 -0.1637 1.2734 35960TIP3 OH278778 10.616 3.295 6.212 -0.4888 -0.1841 -0.0561 35960TIP3 H178779 10.712 3.289 6.213 -0.3633 -0.1159 -3.0733 35960TIP3 H278780 10.589 3.254 6.295 2.0912 -1.6836 0.1610 35961TIP3 OH278781 10.593 5.826 12.453 -0.2847 0.1899 0.7092 35961TIP3 H178782 10.579 5.763 12.523 0.6491 0.7940 1.4586 35961TIP3 H278783 10.638 5.777 12.385 -1.4442 -0.4693 0.3822 35962TIP3 OH278784 5.440 5.137 4.668 -0.1287 0.5060 0.2770 35962TIP3 H178785 5.415 5.098 4.584 -2.0814 -1.6954 1.7354 35962TIP3 H278786 5.534 5.122 4.674 0.1427 1.0822 -1.6447 35963TIP3 OH278787 3.624 2.012 2.551 -0.2653 -0.1130 0.1817 35963TIP3 H178788 3.628 1.924 2.514 0.5485 -0.6748 1.5485 35963TIP3 H278789 3.549 2.009 2.612 -0.4987 0.2687 -0.0837 35964TIP3 OH278790 9.703 1.400 2.172 -0.6409 0.1338 -0.0394 35964TIP3 H178791 9.654 1.345 2.111 0.0365 -1.8197 1.0689 35964TIP3 H278792 9.774 1.436 2.120 -1.8539 1.0829 -1.1007 35965TIP3 OH278793 10.655 7.209 13.687 0.7868 -0.3610 0.1572 35965TIP3 H178794 10.643 7.114 13.682 -1.6634 -0.0727 -0.6346 35965TIP3 H278795 10.637 7.231 13.778 0.9444 -0.5943 0.2464 35966TIP3 OH278796 5.170 11.731 11.077 -0.0914 -0.2751 -0.2400 35966TIP3 H178797 5.255 11.733 11.032 0.1760 -1.1054 0.2178 35966TIP3 H278798 5.145 11.639 11.077 -0.7595 -0.0952 0.0701 35967TIP3 OH278799 7.087 1.976 12.146 -0.7920 -0.3871 0.1509 35967TIP3 H178800 7.034 1.922 12.203 0.5511 -0.6019 1.2512 35967TIP3 H278801 7.048 2.064 12.152 -2.7032 -1.0680 -1.2960 35968TIP3 OH278802 0.968 6.852 2.260 0.4892 0.0613 0.6444 35968TIP3 H178803 0.890 6.905 2.276 -0.6769 -1.1544 -0.6877 35968TIP3 H278804 1.010 6.893 2.184 -0.2687 -0.7153 -0.2203 35969TIP3 OH278805 6.466 3.944 14.559 -0.0623 0.1039 0.0827 35969TIP3 H178806 6.488 4.032 14.589 -1.5727 0.7671 -0.6338 35969TIP3 H278807 6.424 3.903 14.635 -1.0529 0.6831 -0.1297 35970TIP3 OH278808 10.225 5.123 14.916 0.0628 0.1140 0.1732 35970TIP3 H178809 10.220 5.213 14.949 1.1013 -0.0698 0.8685 35970TIP3 H278810 10.318 5.099 14.924 -0.0599 -0.7527 -0.7358 35971TIP3 OH278811 11.279 5.705 9.837 -0.2463 -0.7110 0.1789 35971TIP3 H178812 11.280 5.619 9.879 -1.6490 -1.5273 -1.3584 35971TIP3 H278813 11.210 5.699 9.770 0.9891 0.9407 -1.3441 35972TIP3 OH278814 10.560 9.137 11.918 -0.0085 -0.8257 0.3991 35972TIP3 H178815 10.603 9.186 11.849 -2.0743 1.0993 0.3607 35972TIP3 H278816 10.588 9.180 11.999 1.9592 -2.7207 0.8425 35973TIP3 OH278817 7.372 8.097 12.860 -0.8380 0.2017 0.6623 35973TIP3 H178818 7.455 8.083 12.814 -0.4251 -0.9475 1.6934 35973TIP3 H278819 7.350 8.188 12.843 0.6026 0.5085 0.3032 35974TIP3 OH278820 5.784 2.211 10.092 0.3831 -0.0072 0.7811 35974TIP3 H178821 5.876 2.195 10.116 1.0499 -0.3177 -1.7326 35974TIP3 H278822 5.789 2.257 10.008 -1.7662 -1.4557 -0.2128 35975TIP3 OH278823 9.576 11.228 12.725 0.4441 0.4026 -0.0621 35975TIP3 H178824 9.524 11.279 12.663 -0.5880 1.6937 1.7538 35975TIP3 H278825 9.636 11.291 12.765 -1.0727 0.3940 2.4524 35976TIP3 OH278826 10.762 10.079 2.991 -0.6205 -0.0787 -0.6710 35976TIP3 H178827 10.706 10.097 2.915 1.4519 -0.5311 -2.4101 35976TIP3 H278828 10.717 10.009 3.039 -2.6508 1.1567 -0.6719 35977TIP3 OH278829 1.833 0.252 2.494 0.3193 0.2348 -0.2979 35977TIP3 H178830 1.760 0.253 2.556 0.0873 1.5059 -0.5776 35977TIP3 H278831 1.890 0.182 2.527 0.1624 0.8171 1.3137 35978TIP3 OH278832 2.794 8.209 12.843 -0.4600 -0.1556 0.1426 35978TIP3 H178833 2.778 8.277 12.907 -0.8288 0.7637 -0.9016 35978TIP3 H278834 2.717 8.152 12.848 -0.5037 -0.0703 0.4775 35979TIP3 OH278835 2.581 11.936 14.116 0.6183 -0.8011 0.6968 35979TIP3 H178836 2.638 11.918 14.042 0.3718 -1.0253 0.5619 35979TIP3 H278837 2.609 12.022 14.148 -1.4776 0.9460 -1.7446 35980TIP3 OH278838 2.950 1.322 3.801 0.0879 -0.1027 -0.0496 35980TIP3 H178839 2.914 1.280 3.879 0.3107 0.5930 0.4378 35980TIP3 H278840 2.895 1.291 3.729 -0.9544 0.2663 0.5660 35981TIP3 OH278841 1.518 9.180 1.861 -0.4474 0.0585 -0.2044 35981TIP3 H178842 1.588 9.139 1.912 0.9134 2.6868 0.2281 35981TIP3 H278843 1.440 9.169 1.915 -0.0414 -1.3344 0.1660 35982TIP3 OH278844 4.254 5.624 4.067 0.1431 -0.1568 0.5429 35982TIP3 H178845 4.291 5.577 3.993 3.0031 0.5926 1.3344 35982TIP3 H278846 4.224 5.556 4.127 -0.5610 -0.8026 -0.5338 35983TIP3 OH278847 8.111 0.867 11.812 -0.0345 -0.5099 -0.0092 35983TIP3 H178848 8.152 0.862 11.726 0.3029 0.7191 0.0617 35983TIP3 H278849 8.116 0.778 11.846 -0.5488 -1.1144 -1.4217 35984TIP3 OH278850 7.866 11.611 11.798 0.2338 -0.1562 0.5078 35984TIP3 H178851 7.873 11.549 11.871 1.0559 -1.2525 -0.4568 35984TIP3 H278852 7.841 11.557 11.723 -0.5341 0.9389 -0.0479 35985TIP3 OH278853 2.580 11.004 0.577 -0.5091 0.3467 -0.4830 35985TIP3 H178854 2.634 11.042 0.507 -0.9528 -0.3907 -1.2379 35985TIP3 H278855 2.519 11.074 0.600 0.0195 0.7986 -0.4154 35986TIP3 OH278856 8.641 5.115 0.751 -0.1691 0.2233 0.0523 35986TIP3 H178857 8.716 5.060 0.774 -0.1441 -0.5380 -1.6774 35986TIP3 H278858 8.570 5.053 0.738 -0.5415 0.7433 -0.4096 35987TIP3 OH278859 0.140 10.870 1.749 -0.6794 0.6400 0.2010 35987TIP3 H178860 0.140 10.803 1.817 1.2846 0.5417 0.1697 35987TIP3 H278861 0.090 10.832 1.677 0.3728 -0.8134 0.1926 35988TIP3 OH278862 4.267 7.141 14.279 0.3699 -0.3021 -0.9107 35988TIP3 H178863 4.249 7.162 14.371 -2.5101 -1.8446 -0.9923 35988TIP3 H278864 4.362 7.138 14.273 0.6860 1.5420 1.5860 35989TIP3 OH278865 9.006 5.917 10.934 -0.1119 0.3634 -0.1602 35989TIP3 H178866 9.037 5.960 10.854 -0.8083 -3.5530 -2.8357 35989TIP3 H278867 9.083 5.869 10.966 -0.0482 1.2937 1.1422 35990TIP3 OH278868 11.626 9.523 0.531 0.5273 0.1448 -0.6744 35990TIP3 H178869 11.653 9.483 0.614 0.0844 1.3714 0.0927 35990TIP3 H278870 11.694 9.587 0.512 -0.1493 0.9524 -0.4328 35991TIP3 OH278871 0.234 0.649 4.952 0.3145 -0.2174 -0.3139 35991TIP3 H178872 0.190 0.706 5.014 1.4766 0.6598 -0.2510 35991TIP3 H278873 0.196 0.563 4.967 -0.1144 0.1644 0.9263 35992TIP3 OH278874 2.273 10.612 14.924 0.3449 0.5827 -0.5852 35992TIP3 H178875 2.183 10.578 14.920 0.5867 -0.1277 -0.0773 35992TIP3 H278876 2.261 10.707 14.935 -0.3551 0.4498 -0.0853 35993TIP3 OH278877 4.196 5.869 11.758 0.3209 0.2160 0.0956 35993TIP3 H178878 4.224 5.910 11.676 -1.1946 1.9206 0.3508 35993TIP3 H278879 4.247 5.788 11.763 1.5776 0.8103 -1.7482 35994TIP3 OH278880 6.740 9.702 2.789 0.3349 -0.5391 0.0618 35994TIP3 H178881 6.771 9.635 2.850 -0.4067 -0.2497 0.7757 35994TIP3 H278882 6.645 9.706 2.805 -0.0526 -1.1491 -1.7811 35995TIP3 OH278883 4.195 0.106 4.198 -0.5381 -0.0837 -0.0944 35995TIP3 H178884 4.175 0.131 4.107 -0.2975 0.4959 0.0074 35995TIP3 H278885 4.253 0.031 4.190 -1.4679 -0.7914 -0.4092 35996TIP3 OH278886 2.666 8.770 3.029 0.6817 0.1520 0.2441 35996TIP3 H178887 2.575 8.797 3.021 0.0779 -0.8560 2.7311 35996TIP3 H278888 2.674 8.738 3.119 3.5132 0.2455 0.1224 35997TIP3 OH278889 9.882 5.602 11.400 -0.0829 0.1349 -0.1138 35997TIP3 H178890 9.906 5.694 11.415 0.9744 -0.2610 0.7276 35997TIP3 H278891 9.789 5.598 11.422 -0.3701 1.1931 -1.0666 35998TIP3 OH278892 3.642 12.010 14.154 -0.6143 -0.7676 -0.1824 35998TIP3 H178893 3.703 11.971 14.218 1.0804 0.2930 -1.0737 35998TIP3 H278894 3.672 11.976 14.070 -0.0308 1.2168 -0.8225 35999TIP3 OH278895 11.352 10.035 3.562 -0.2954 -0.1658 -0.4608 35999TIP3 H178896 11.440 10.056 3.593 -0.9498 1.6756 0.3114 35999TIP3 H278897 11.366 9.995 3.476 1.2408 2.8402 -1.7906 36000TIP3 OH278898 3.437 5.068 15.331 -0.1992 0.5353 -0.0878 36000TIP3 H178899 3.503 5.024 15.278 0.2781 0.3933 0.6031 36000TIP3 H278900 3.401 5.136 15.274 -1.0058 -0.7687 -1.2146 36001TIP3 OH278901 2.582 0.968 12.649 -0.4944 0.1989 0.2787 36001TIP3 H178902 2.585 0.892 12.707 0.6551 -0.0146 -0.0394 36001TIP3 H278903 2.570 1.043 12.709 1.3380 0.0497 0.8837 36002TIP3 OH278904 10.969 8.880 11.381 0.8917 -0.1074 -0.3928 36002TIP3 H178905 10.903 8.869 11.450 -0.8709 -1.5005 -2.1712 36002TIP3 H278906 11.041 8.823 11.408 1.2210 1.0566 1.3396 36003TIP3 OH278907 10.867 9.589 14.244 0.1935 0.2730 -0.1738 36003TIP3 H178908 10.807 9.604 14.172 -0.4070 -0.2664 0.1992 36003TIP3 H278909 10.819 9.621 14.321 -0.8133 -2.6438 0.5381 36004TIP3 OH278910 10.695 6.487 4.855 0.1702 0.3976 -0.1595 36004TIP3 H178911 10.634 6.494 4.929 -0.5478 -0.4289 -0.6739 36004TIP3 H278912 10.692 6.395 4.830 0.7417 0.5925 -0.9502 36005TIP3 OH278913 0.531 9.148 2.060 -0.6264 -0.0577 -0.5170 36005TIP3 H178914 0.500 9.144 1.970 -1.9826 0.5736 -0.1054 36005TIP3 H278915 0.523 9.240 2.085 -2.2619 -0.5233 0.8866 36006TIP3 OH278916 6.743 5.896 5.341 0.1435 0.2858 0.0547 36006TIP3 H178917 6.734 5.971 5.401 -3.5196 1.1049 -1.2707 36006TIP3 H278918 6.769 5.935 5.258 -2.0180 0.2445 -0.7081 36007TIP3 OH278919 10.484 2.905 3.035 -0.2496 0.2306 -0.2225 36007TIP3 H178920 10.459 2.812 3.036 -1.5887 0.5607 -1.0022 36007TIP3 H278921 10.561 2.907 2.978 -0.7257 -0.2955 -0.9056 36008TIP3 OH278922 0.386 10.719 0.760 -0.1248 0.1420 -0.1027 36008TIP3 H178923 0.397 10.734 0.854 1.4689 1.1081 -0.4240 36008TIP3 H278924 0.356 10.628 0.754 1.3343 -0.4640 1.2714 36009TIP3 OH278925 11.976 3.647 3.553 0.9440 -0.0837 0.1741 36009TIP3 H178926 11.929 3.723 3.518 1.8944 -0.0362 -1.0480 36009TIP3 H278927 11.912 3.604 3.609 0.0526 1.0321 0.0623 36010TIP3 OH278928 8.208 6.077 11.786 0.1792 -0.3411 0.5223 36010TIP3 H178929 8.158 6.150 11.750 0.6292 0.1843 0.9472 36010TIP3 H278930 8.181 6.002 11.733 -1.8116 -0.2955 1.3946 36011TIP3 OH278931 11.824 10.523 3.932 0.2213 0.5090 -0.1878 36011TIP3 H178932 11.762 10.512 3.859 -0.0764 0.7582 0.0232 36011TIP3 H278933 11.768 10.531 4.009 0.2755 4.0257 -0.3304 36012TIP3 OH278934 9.793 4.902 9.780 -0.5412 0.2832 0.4780 36012TIP3 H178935 9.714 4.890 9.728 -1.4276 1.1027 1.5963 36012TIP3 H278936 9.764 4.946 9.859 0.9831 0.2622 1.0920 36013TIP3 OH278937 8.195 11.436 9.822 -0.1488 0.1788 -0.5485 36013TIP3 H178938 8.211 11.429 9.916 1.0849 4.4389 -0.2536 36013TIP3 H278939 8.257 11.501 9.791 -2.0286 0.6437 -3.9048 36014TIP3 OH278940 5.102 3.887 13.647 0.1928 -0.1227 0.6609 36014TIP3 H178941 5.041 3.936 13.702 0.2073 -0.0801 0.6391 36014TIP3 H278942 5.108 3.939 13.567 -2.1460 -1.6598 -0.6291 36015TIP3 OH278943 10.876 2.335 10.447 -0.1614 -1.1542 0.0284 36015TIP3 H178944 10.825 2.255 10.449 1.1187 -2.0098 -0.4860 36015TIP3 H278945 10.917 2.335 10.361 -1.6355 1.0454 -0.7868 36016TIP3 OH278946 11.516 11.601 1.426 -0.5277 -0.0143 -0.1742 36016TIP3 H178947 11.551 11.561 1.346 -1.1801 0.1666 -0.5577 36016TIP3 H278948 11.593 11.634 1.472 -0.2401 1.0126 -1.3463 36017TIP3 OH278949 1.517 5.081 14.070 0.0165 0.3001 0.4475 36017TIP3 H178950 1.516 5.154 14.132 -1.1605 -0.8485 1.8554 36017TIP3 H278951 1.454 5.105 14.003 -0.7761 0.3696 1.1984 36018TIP3 OH278952 5.437 3.522 14.918 0.1428 0.6716 0.5651 36018TIP3 H178953 5.413 3.548 15.007 -0.7239 1.4382 0.1167 36018TIP3 H278954 5.354 3.503 14.874 0.6240 -0.7899 0.2257 36019TIP3 OH278955 1.032 5.395 4.889 -0.6964 -0.6397 0.2071 36019TIP3 H178956 1.088 5.406 4.812 -0.9312 -1.5562 -0.1127 36019TIP3 H278957 0.945 5.382 4.853 -0.7696 -1.3168 0.6152 36020TIP3 OH278958 10.692 5.339 2.581 0.4404 -0.0112 0.6058 36020TIP3 H178959 10.715 5.323 2.673 0.4026 0.4744 0.6998 36020TIP3 H278960 10.719 5.429 2.564 -0.2507 0.1580 0.3652 36021TIP3 OH278961 9.341 5.316 11.934 -0.2225 -0.3286 -0.1265 36021TIP3 H178962 9.247 5.322 11.920 -0.0009 3.2122 -0.8025 36021TIP3 H278963 9.351 5.319 12.030 -0.7655 0.7637 -0.0910 36022TIP3 OH278964 11.521 5.448 13.093 0.8867 0.2179 -0.1557 36022TIP3 H178965 11.541 5.512 13.161 -0.0574 -0.5633 0.8717 36022TIP3 H278966 11.449 5.487 13.044 -0.1755 -0.3531 0.9180 36023TIP3 OH278967 10.495 6.412 13.876 -0.9958 0.7151 0.0387 36023TIP3 H178968 10.471 6.323 13.903 0.9240 0.5098 1.2231 36023TIP3 H278969 10.585 6.423 13.906 -0.0406 1.9327 -2.9319 36024TIP3 OH278970 8.628 11.133 12.352 0.5551 0.1149 -0.2662 36024TIP3 H178971 8.677 11.178 12.283 0.5847 0.2141 -0.1796 36024TIP3 H278972 8.695 11.092 12.406 0.4900 -0.9360 -0.9577 36025TIP3 OH278973 0.930 3.200 1.191 0.0183 0.5595 0.2028 36025TIP3 H178974 0.959 3.255 1.119 4.5580 -0.2544 1.1084 36025TIP3 H278975 0.884 3.128 1.149 0.2554 1.4261 -1.6340 36026TIP3 OH278976 1.360 2.753 3.959 -0.2187 0.1574 -0.0664 36026TIP3 H178977 1.316 2.823 4.008 1.1312 0.5641 0.6277 36026TIP3 H278978 1.405 2.798 3.888 -0.1265 -0.1342 -0.1933 36027TIP3 OH278979 3.068 3.415 12.281 0.2629 0.3839 0.7152 36027TIP3 H178980 3.039 3.412 12.189 2.2599 3.5834 -0.1457 36027TIP3 H278981 3.056 3.506 12.307 1.2541 -0.1124 3.1439 36028TIP3 OH278982 2.578 1.355 0.126 0.0689 0.7467 0.3188 36028TIP3 H178983 2.644 1.409 0.082 -1.2217 1.8474 -0.3404 36028TIP3 H278984 2.613 1.266 0.122 1.8088 1.3734 0.5836 36029TIP3 OH278985 4.937 11.999 5.088 -0.0381 -0.2356 -0.1656 36029TIP3 H178986 4.954 12.053 5.165 -0.5372 -0.9051 0.4329 36029TIP3 H278987 4.897 12.059 5.026 1.1809 0.5197 -0.2546 36030TIP3 OH278988 6.395 3.462 1.285 -0.0239 0.0337 0.3609 36030TIP3 H178989 6.382 3.445 1.379 -3.2392 -1.5080 -0.2122 36030TIP3 H278990 6.433 3.381 1.251 -1.2366 -0.4027 -0.0122 36031TIP3 OH278991 11.256 0.806 3.581 -0.4396 0.1772 0.1969 36031TIP3 H178992 11.236 0.773 3.669 -0.6586 -0.7293 -0.1757 36031TIP3 H278993 11.239 0.900 3.586 2.2921 0.7014 1.9189 36032TIP3 OH278994 7.471 10.162 0.104 0.2740 -0.6515 -0.4739 36032TIP3 H178995 7.490 10.217 0.028 2.6635 -0.1319 0.3960 36032TIP3 H278996 7.407 10.212 0.155 -0.0745 -0.2269 -1.3147 36033TIP3 OH278997 6.469 1.011 1.945 -0.1251 0.2672 -0.2712 36033TIP3 H178998 6.512 0.960 1.876 -0.5686 0.1250 -0.4513 36033TIP3 H278999 6.529 1.007 2.019 0.2136 0.1531 -0.5469 36034TIP3 OH279000 7.488 5.978 1.268 0.8140 -0.2604 0.0762 36034TIP3 H179001 7.426 5.916 1.230 -0.1728 0.4848 0.4407 36034TIP3 H279002 7.442 6.015 1.343 2.0858 -0.4273 0.9706 36035TIP3 OH279003 6.286 7.265 12.099 -0.5411 0.2990 -0.0981 36035TIP3 H179004 6.234 7.186 12.088 0.0826 -0.1171 -0.1146 36035TIP3 H279005 6.352 7.242 12.165 -0.7741 1.0137 0.4040 36036TIP3 OH279006 8.874 10.005 0.229 -0.6434 0.2178 -0.3554 36036TIP3 H179007 8.945 9.973 0.173 -0.6817 1.3834 -1.0933 36036TIP3 H279008 8.797 9.957 0.199 -0.4084 -0.1548 -0.3724 36037TIP3 OH279009 10.609 9.932 13.156 -0.1411 -0.0780 -0.0972 36037TIP3 H179010 10.698 9.958 13.179 -0.4193 1.1557 -0.3399 36037TIP3 H279011 10.590 9.858 13.214 1.1150 -0.5040 -0.2057 36038TIP3 OH279012 6.943 0.161 10.771 -0.0791 0.1369 0.5232 36038TIP3 H179013 6.896 0.092 10.817 0.0689 -0.2834 0.0547 36038TIP3 H279014 7.032 0.159 10.807 0.3706 -0.9692 -0.5580 36039TIP3 OH279015 10.717 5.999 3.842 0.1960 0.3224 0.0936 36039TIP3 H179016 10.660 5.932 3.882 -0.0042 0.6026 0.2799 36039TIP3 H279017 10.779 5.949 3.790 0.0729 -0.0151 0.2668 36040TIP3 OH279018 4.340 6.787 6.595 -0.0383 0.0952 0.1830 36040TIP3 H179019 4.397 6.848 6.549 -1.8402 1.4200 -0.4107 36040TIP3 H279020 4.291 6.743 6.526 0.7005 -1.5595 0.6419 36041TIP3 OH279021 10.054 3.670 10.278 0.4041 -0.0843 -0.1885 36041TIP3 H179022 10.071 3.625 10.361 1.1664 0.6346 0.0647 36041TIP3 H279023 10.130 3.727 10.266 0.0837 0.1614 -1.1556 36042TIP3 OH279024 5.517 3.905 10.986 -0.0862 0.5416 0.3876 36042TIP3 H179025 5.470 3.899 11.070 1.4055 -0.2135 1.2090 36042TIP3 H279026 5.497 3.822 10.943 -1.0481 1.0289 -0.1350 36043TIP3 OH279027 8.074 7.221 5.176 0.2394 -0.2697 0.4051 36043TIP3 H179028 8.089 7.268 5.094 1.5072 -0.8227 0.2948 36043TIP3 H279029 8.049 7.289 5.239 2.2317 0.6164 0.2975 36044TIP3 OH279030 3.669 4.300 13.393 0.6746 -0.0874 0.1061 36044TIP3 H179031 3.750 4.250 13.401 1.4817 1.3228 1.5104 36044TIP3 H279032 3.644 4.320 13.483 -1.4703 -0.7954 -0.2867 36045TIP3 OH279033 8.660 2.322 4.897 0.2970 0.0464 -0.3112 36045TIP3 H179034 8.591 2.293 4.957 -1.0274 -0.4948 -2.0258 36045TIP3 H279035 8.614 2.374 4.831 1.2401 -1.5312 -2.3311 36046TIP3 OH279036 7.930 5.609 0.969 1.0448 0.0576 0.3512 36046TIP3 H179037 7.953 5.666 0.895 -2.4244 -0.1003 -1.0198 36046TIP3 H279038 7.911 5.670 1.041 -1.5350 0.7298 -0.7808 36047TIP3 OH279039 3.807 10.018 12.475 -0.1384 0.3177 0.2416 36047TIP3 H179040 3.877 10.069 12.434 -1.4373 1.6848 -0.3587 36047TIP3 H279041 3.751 10.083 12.517 -0.3087 -0.8584 1.9520 36048TIP3 OH279042 11.360 3.884 11.540 -0.5164 0.2758 -0.1930 36048TIP3 H179043 11.386 3.833 11.463 0.5460 0.6496 -0.0995 36048TIP3 H279044 11.325 3.819 11.601 -1.0102 -0.0747 -0.8453 36049TIP3 OH279045 6.166 9.769 15.101 -0.3318 -0.4634 -0.4434 36049TIP3 H179046 6.198 9.691 15.055 -1.9721 -1.0386 -0.6815 36049TIP3 H279047 6.102 9.807 15.040 -1.6689 -0.5679 0.8531 36050TIP3 OH279048 4.791 4.166 15.212 0.4438 -0.5097 -0.5767 36050TIP3 H179049 4.806 4.256 15.186 1.2345 -1.2977 -3.1425 36050TIP3 H279050 4.765 4.171 15.304 -0.6083 2.3970 -0.9347 36051TIP3 OH279051 12.067 10.190 10.884 -0.3594 0.2806 -0.1438 36051TIP3 H179052 12.004 10.239 10.938 -0.3584 0.5461 -0.3813 36051TIP3 H279053 12.013 10.133 10.830 -0.3452 -0.2541 0.3880 36052TIP3 OH279054 0.238 8.890 5.313 0.2905 -0.1110 -0.0785 36052TIP3 H179055 0.299 8.821 5.287 0.3470 -0.1211 0.0790 36052TIP3 H279056 0.156 8.868 5.268 -0.3615 -1.5400 1.6995 36053TIP3 OH279057 10.470 6.134 15.225 0.1780 0.0185 -0.7312 36053TIP3 H179058 10.425 6.075 15.165 -0.7740 2.9464 -3.1385 36053TIP3 H279059 10.448 6.101 15.312 -0.7816 -2.7303 -1.9091 36054TIP3 OH279060 11.424 11.499 10.194 -0.3001 0.2584 0.0633 36054TIP3 H179061 11.362 11.496 10.121 -2.2265 1.3946 1.5452 36054TIP3 H279062 11.418 11.589 10.226 -0.5606 -0.5291 2.4142 36055TIP3 OH279063 9.700 11.605 14.890 -0.2966 -0.0114 0.9340 36055TIP3 H179064 9.626 11.651 14.850 -0.3586 -0.5066 0.4722 36055TIP3 H279065 9.774 11.624 14.833 -0.3689 -0.6594 0.6165 36056TIP3 OH279066 0.793 0.831 9.928 -0.8536 0.3138 0.1247 36056TIP3 H179067 0.876 0.838 9.976 -1.3557 -0.0189 1.0568 36056TIP3 H279068 0.750 0.755 9.966 -0.6001 -0.9262 -1.9061 36057TIP3 OH279069 11.836 4.225 3.570 -0.7716 0.1501 0.0603 36057TIP3 H179070 11.766 4.288 3.586 -1.8440 -0.9136 -0.3307 36057TIP3 H279071 11.833 4.208 3.476 0.9236 1.0999 -0.2081 36058TIP3 OH279072 7.331 8.448 0.288 -0.1923 0.1574 -0.4659 36058TIP3 H179073 7.347 8.359 0.320 -3.4755 -0.2388 0.4227 36058TIP3 H279074 7.346 8.504 0.364 0.9707 0.2967 -0.7803 36059TIP3 OH279075 11.767 10.059 0.204 0.2806 -0.3295 0.2488 36059TIP3 H179076 11.687 10.102 0.173 0.6029 0.1225 0.0292 36059TIP3 H279077 11.809 10.026 0.125 0.4475 -0.3219 0.3340 36060TIP3 OH279078 2.318 1.905 1.237 -0.5395 -0.1998 0.2698 36060TIP3 H179079 2.332 1.835 1.300 0.1630 0.1863 0.5584 36060TIP3 H279080 2.327 1.863 1.152 2.5172 -0.0281 0.4106 36061TIP3 OH279081 9.609 8.596 11.215 -0.1199 -0.6616 -0.1157 36061TIP3 H179082 9.601 8.686 11.183 -0.7426 -0.4416 0.6219 36061TIP3 H279083 9.538 8.587 11.278 1.0203 -1.0741 1.1657 36062TIP3 OH279084 5.711 9.129 14.580 0.4234 0.2807 0.4044 36062TIP3 H179085 5.709 9.042 14.542 -0.1770 1.3532 -2.2208 36062TIP3 H279086 5.789 9.170 14.544 0.6621 0.8823 1.5399 36063TIP3 OH279087 5.496 2.967 3.026 -0.4954 -0.7932 0.3145 36063TIP3 H179088 5.481 3.053 3.064 1.0234 -0.6814 0.7330 36063TIP3 H279089 5.521 2.985 2.935 -1.3087 -0.8854 0.0607 36064TIP3 OH279090 0.289 7.110 4.079 0.3494 -0.0355 0.3488 36064TIP3 H179091 0.346 7.174 4.121 2.3535 -1.5003 -0.0108 36064TIP3 H279092 0.298 7.127 3.985 0.1807 -0.2836 0.2872 36065TIP3 OH279093 3.213 6.152 13.860 -0.0051 -0.2150 0.0556 36065TIP3 H179094 3.264 6.228 13.890 1.7550 -0.3804 -2.2103 36065TIP3 H279095 3.266 6.077 13.887 -0.4821 -0.5312 0.1144 36066TIP3 OH279096 2.000 10.728 1.214 0.2477 -0.1157 -0.1728 36066TIP3 H179097 1.911 10.728 1.248 0.4380 -1.3599 0.4242 36066TIP3 H279098 2.036 10.643 1.243 1.6019 0.3458 -0.4230 36067TIP3 OH279099 0.456 3.978 5.227 0.4714 0.1894 0.3348 36067TIP3 H179100 0.416 3.992 5.314 -0.5763 -0.9374 0.0669 36067TIP3 H279101 0.500 3.893 5.235 2.7404 1.3348 0.5628 36068TIP3 OH279102 8.445 8.056 0.880 -0.0938 -0.2036 0.1885 36068TIP3 H179103 8.416 7.995 0.949 0.2174 1.5543 1.9623 36068TIP3 H279104 8.364 8.085 0.839 -0.2283 -2.1738 -1.1011 36069TIP3 OH279105 3.095 10.039 0.824 -0.4463 -0.1414 0.2510 36069TIP3 H179106 3.008 10.006 0.848 -0.3490 0.2285 1.1275 36069TIP3 H279107 3.154 9.965 0.841 -0.3972 0.0724 1.0644 36070TIP3 OH279108 6.180 1.021 3.879 0.2005 -0.3946 0.2116 36070TIP3 H179109 6.276 1.022 3.868 0.0772 -0.3458 -1.0307 36070TIP3 H279110 6.149 1.087 3.816 -0.6169 0.0531 1.0703 36071TIP3 OH279111 9.232 8.330 6.141 -0.2931 -0.2120 0.5464 36071TIP3 H179112 9.325 8.324 6.118 -0.4005 0.7147 -0.1817 36071TIP3 H279113 9.192 8.257 6.094 0.1099 -0.8361 1.1543 36072TIP3 OH279114 3.265 0.935 11.182 -0.4457 -0.4056 0.0722 36072TIP3 H179115 3.305 0.866 11.235 -1.1251 -0.8495 0.0238 36072TIP3 H279116 3.175 0.904 11.166 -0.5876 0.2318 -0.4174 36073TIP3 OH279117 3.219 7.548 11.593 0.3767 0.2408 -0.0001 36073TIP3 H179118 3.151 7.546 11.525 -1.0439 0.4501 1.3717 36073TIP3 H279119 3.270 7.627 11.574 0.7203 -0.2954 -1.4620 36074TIP3 OH279120 0.389 4.872 10.576 0.3866 0.2927 0.1781 36074TIP3 H179121 0.335 4.950 10.565 2.5508 1.8203 -0.2663 36074TIP3 H279122 0.392 4.832 10.489 -1.7518 -1.0931 0.6632 36075TIP3 OH279123 8.302 4.897 12.924 -0.2252 0.2916 0.0764 36075TIP3 H179124 8.319 4.992 12.924 0.1728 0.2224 -0.0024 36075TIP3 H279125 8.332 4.868 12.838 0.5422 -0.0594 0.4530 36076TIP3 OH279126 10.298 6.592 11.506 0.2935 -0.1369 -0.4228 36076TIP3 H179127 10.362 6.614 11.438 0.3295 2.1739 0.2847 36076TIP3 H279128 10.213 6.609 11.464 0.2737 0.1765 -0.2533 36077TIP3 OH279129 9.123 11.866 13.091 -0.2932 -0.3036 -0.1196 36077TIP3 H179130 9.164 11.947 13.123 -0.6248 0.1908 -0.9232 36077TIP3 H279131 9.046 11.855 13.146 -0.8972 0.5792 -0.7573 36078TIP3 OH279132 7.243 8.273 15.082 -0.3940 0.9527 -0.4081 36078TIP3 H179133 7.280 8.325 15.153 -0.8927 1.4412 -0.4966 36078TIP3 H279134 7.222 8.189 15.122 -0.7991 1.2694 0.0637 36079TIP3 OH279135 11.510 11.522 12.251 0.1546 -0.0266 0.2483 36079TIP3 H179136 11.450 11.448 12.241 1.0333 -0.6389 -0.7018 36079TIP3 H279137 11.586 11.485 12.295 -0.0445 0.7006 1.2477 36080TIP3 OH279138 4.015 1.685 12.764 -0.2226 -0.3130 -0.9532 36080TIP3 H179139 4.109 1.669 12.774 -0.4454 -0.4860 1.5009 36080TIP3 H279140 3.977 1.597 12.760 -0.5696 -0.4952 2.5892 36081TIP3 OH279141 4.819 9.797 3.744 -0.5356 -0.1622 0.2878 36081TIP3 H179142 4.826 9.888 3.716 -2.7072 -0.5324 -1.7391 36081TIP3 H279143 4.725 9.784 3.762 -0.3863 -2.1299 -0.0512 36082TIP3 OH279144 12.013 8.102 1.374 -0.2798 -0.4185 0.5486 36082TIP3 H179145 12.090 8.080 1.428 -0.8362 1.0087 2.0118 36082TIP3 H279146 12.035 8.070 1.287 1.9926 -0.0541 0.9203 36083TIP3 OH279147 7.436 4.924 12.175 0.3603 0.1001 -0.0818 36083TIP3 H179148 7.502 4.861 12.146 -0.3707 0.0428 -1.7553 36083TIP3 H279149 7.365 4.870 12.210 0.5769 0.1025 0.3732 36084TIP3 OH279150 7.308 4.199 1.445 0.1947 -0.2376 -0.3947 36084TIP3 H179151 7.393 4.157 1.451 0.5780 0.3203 -1.6156 36084TIP3 H279152 7.270 4.165 1.363 -0.0979 0.6699 -0.6474 36085TIP3 OH279153 0.607 1.643 5.172 0.0458 0.0901 0.4828 36085TIP3 H179154 0.645 1.729 5.190 1.3593 -0.3715 0.0540 36085TIP3 H279155 0.583 1.646 5.080 -1.1708 0.4366 0.7919 36086TIP3 OH279156 3.330 2.492 5.187 -0.2382 -0.0236 -0.0678 36086TIP3 H179157 3.371 2.561 5.135 -2.1350 1.0186 -0.2891 36086TIP3 H279158 3.362 2.410 5.149 -1.0254 0.6994 -2.4445 36087TIP3 OH279159 9.017 6.739 12.069 0.5312 0.3926 0.3152 36087TIP3 H179160 9.100 6.752 12.024 1.0608 -2.0460 0.4566 36087TIP3 H279161 9.038 6.754 12.162 0.7566 0.0422 0.3227 36088TIP3 OH279162 2.443 9.203 5.416 -0.0494 0.6585 0.6848 36088TIP3 H179163 2.347 9.205 5.413 -0.1985 -2.0965 1.0520 36088TIP3 H279164 2.464 9.130 5.475 2.2017 -1.5607 -2.5012 36089TIP3 OH279165 7.545 11.398 3.649 0.0270 0.2166 -0.3776 36089TIP3 H179166 7.451 11.404 3.663 0.1226 0.3939 0.2394 36089TIP3 H279167 7.577 11.486 3.669 0.3438 0.1129 -0.4239 36090TIP3 OH279168 3.028 3.121 14.187 0.4514 0.2849 0.0393 36090TIP3 H179169 3.085 3.068 14.244 1.2113 0.7747 -0.2506 36090TIP3 H279170 2.977 3.174 14.248 1.7509 1.3121 0.2792 36091TIP3 OH279171 2.912 1.052 10.725 0.3587 0.3781 0.6123 36091TIP3 H179172 2.913 1.031 10.819 -1.3516 0.2281 0.6195 36091TIP3 H279173 2.957 0.978 10.684 -1.3772 -0.9997 1.0787 36092TIP3 OH279174 8.921 8.665 6.133 -0.6340 0.4549 0.1184 36092TIP3 H179175 8.989 8.720 6.172 1.2375 -1.7610 0.1947 36092TIP3 H279176 8.869 8.726 6.080 3.7190 1.8942 -3.1835 36093TIP3 OH279177 5.428 8.469 12.744 0.4172 0.0478 -0.0724 36093TIP3 H179178 5.447 8.424 12.826 -0.1777 3.2271 1.9767 36093TIP3 H279179 5.333 8.463 12.735 0.3659 0.6243 0.0647 36094TIP3 OH279180 0.214 11.612 0.916 -0.0295 0.2280 -0.0406 36094TIP3 H179181 0.260 11.536 0.950 -1.2365 -0.4200 0.1787 36094TIP3 H279182 0.251 11.625 0.828 -0.2283 -0.9827 -0.3180 36095TIP3 OH279183 4.583 7.681 15.058 -0.8375 0.0013 0.0779 36095TIP3 H179184 4.507 7.705 15.110 0.7141 0.8983 2.0554 36095TIP3 H279185 4.611 7.597 15.094 -1.2721 -0.6874 -1.1300 36096TIP3 OH279186 10.683 9.134 5.583 0.0654 -0.2160 -0.6267 36096TIP3 H179187 10.745 9.071 5.619 -1.0343 -1.3427 -0.6546 36096TIP3 H279188 10.716 9.151 5.494 1.4737 0.7978 0.0641 36097TIP3 OH279189 5.333 5.299 1.317 -0.3218 0.2186 0.0455 36097TIP3 H179190 5.429 5.298 1.317 -0.2784 -2.3641 -0.4648 36097TIP3 H279191 5.311 5.345 1.236 0.6234 -1.9650 -1.5717 36098TIP3 OH279192 8.097 0.350 1.536 0.3567 -0.4761 -0.2117 36098TIP3 H179193 8.159 0.314 1.472 -1.1092 -1.3148 -1.2342 36098TIP3 H279194 8.033 0.398 1.482 0.4912 0.9723 0.8715 36099TIP3 OH279195 2.140 1.634 13.214 0.0913 0.4229 -0.4947 36099TIP3 H179196 2.173 1.708 13.265 0.0078 -0.1303 0.3826 36099TIP3 H279197 2.184 1.641 13.129 1.6229 0.3207 0.2726 36100TIP3 OH279198 0.954 1.616 4.281 0.4246 -0.2093 0.2686 36100TIP3 H179199 0.944 1.666 4.200 -1.0122 -0.2546 0.3875 36100TIP3 H279200 1.023 1.661 4.329 -0.0469 0.9886 -0.1302 36101TIP3 OH279201 0.575 9.096 5.921 -0.7593 0.4208 0.5787 36101TIP3 H179202 0.563 9.154 5.997 1.1184 -0.2076 1.4119 36101TIP3 H279203 0.548 9.009 5.953 0.2757 0.1083 0.6250 36102TIP3 OH279204 9.235 5.433 10.988 0.0804 0.4010 -0.2370 36102TIP3 H179205 9.141 5.419 11.004 0.3573 0.2768 1.3719 36102TIP3 H279206 9.262 5.494 11.056 1.0433 1.0017 -1.1253 36103TIP3 OH279207 4.005 4.360 4.727 -0.4388 0.0825 0.7543 36103TIP3 H179208 4.005 4.315 4.812 -0.8908 1.3732 1.4577 36103TIP3 H279209 3.916 4.392 4.717 -0.6349 -0.8305 -0.6535 36104TIP3 OH279210 11.423 7.465 3.475 0.3367 0.0408 0.3957 36104TIP3 H179211 11.409 7.384 3.426 -0.8065 0.0422 0.6985 36104TIP3 H279212 11.472 7.521 3.415 -0.4614 -0.1963 -0.5155 36105TIP3 OH279213 4.307 10.580 5.209 0.4617 0.7663 -0.1247 36105TIP3 H179214 4.396 10.565 5.243 0.2343 -0.0817 0.1120 36105TIP3 H279215 4.321 10.626 5.126 1.0402 2.6186 0.9384 36106TIP3 OH279216 2.682 7.128 14.405 -0.1749 0.0484 -0.2189 36106TIP3 H179217 2.604 7.082 14.375 -0.4664 0.6690 -0.4469 36106TIP3 H279218 2.724 7.159 14.324 0.0109 0.1817 -0.0731 36107TIP3 OH279219 5.171 6.213 0.753 0.0945 -0.3833 -0.0912 36107TIP3 H179220 5.121 6.254 0.682 1.1326 1.8956 0.4362 36107TIP3 H279221 5.248 6.176 0.710 -0.3964 -1.0193 -0.4440 36108TIP3 OH279222 0.392 8.883 13.201 -0.2730 -0.6442 0.4890 36108TIP3 H179223 0.402 8.958 13.259 -1.0327 -1.8705 2.3239 36108TIP3 H279224 0.465 8.825 13.224 -0.4979 -1.0881 0.1124 36109TIP3 OH279225 1.304 1.523 0.989 -0.0257 0.4500 0.7127 36109TIP3 H179226 1.301 1.433 0.955 2.2138 0.7576 -0.5160 36109TIP3 H279227 1.377 1.523 1.050 1.3000 1.8275 -0.7688 36110TIP3 OH279228 9.528 5.222 0.410 0.3318 -0.2812 1.0008 36110TIP3 H179229 9.549 5.230 0.316 -3.1686 -1.8644 -0.0835 36110TIP3 H279230 9.554 5.306 0.447 1.1092 0.7207 -1.5623 36111TIP3 OH279231 7.874 5.469 4.482 0.4747 -0.5390 0.3719 36111TIP3 H179232 7.956 5.421 4.496 0.5261 0.0909 2.5171 36111TIP3 H279233 7.884 5.549 4.533 -0.2390 1.0882 -1.8759 36112TIP3 OH279234 3.705 8.287 15.272 0.2739 -0.4561 0.2840 36112TIP3 H179235 3.748 8.206 15.299 -0.2677 -0.5350 0.9434 36112TIP3 H279236 3.766 8.356 15.297 0.6401 -0.6448 -0.0780 36113TIP3 OH279237 1.084 0.413 10.043 0.3205 -1.3026 0.2186 36113TIP3 H179238 1.015 0.348 10.050 -0.1307 -0.7355 1.4213 36113TIP3 H279239 1.126 0.413 10.130 0.8435 -0.5803 -0.0204 36114TIP3 OH279240 5.640 7.582 12.731 -0.0453 -0.7026 0.0441 36114TIP3 H179241 5.654 7.516 12.663 -1.5967 -1.1125 0.0980 36114TIP3 H279242 5.651 7.665 12.686 -1.1760 -0.9673 -0.7628 36115TIP3 OH279243 11.216 3.662 4.533 -0.2586 0.1140 -0.3682 36115TIP3 H179244 11.177 3.621 4.455 -0.3230 -0.5607 0.0098 36115TIP3 H279245 11.299 3.615 4.545 -1.2552 -1.3082 1.2480 36116TIP3 OH279246 1.097 6.110 4.891 0.3350 -0.2003 0.1454 36116TIP3 H179247 1.110 6.129 4.798 -3.2734 -0.7345 -0.5990 36116TIP3 H279248 1.110 6.016 4.898 -0.4438 -0.3213 -0.0359 36117TIP3 OH279249 10.825 7.462 11.673 0.1950 0.0893 -0.5745 36117TIP3 H179250 10.768 7.444 11.598 -0.0429 2.9809 -1.1916 36117TIP3 H279251 10.766 7.486 11.743 0.4692 -1.7829 0.3612 36118TIP3 OH279252 3.155 6.948 14.397 -0.3348 0.1067 -0.0717 36118TIP3 H179253 3.126 7.031 14.434 2.1987 1.3925 -0.7518 36118TIP3 H279254 3.245 6.964 14.368 0.9668 -3.3657 1.4299 36119TIP3 OH279255 9.146 4.526 2.112 -0.2585 -0.2219 -0.4790 36119TIP3 H179256 9.116 4.607 2.153 1.9219 0.4035 -0.0024 36119TIP3 H279257 9.123 4.457 2.174 -1.3724 0.1052 -0.5026 36120TIP3 OH279258 0.711 6.631 6.503 -0.0455 0.5237 -0.3880 36120TIP3 H179259 0.712 6.572 6.578 -0.4463 2.2689 1.0793 36120TIP3 H279260 0.798 6.673 6.506 0.3407 -0.1581 -1.5730 36121TIP3 OH279261 1.896 6.689 2.706 -0.1414 0.2939 -0.3027 36121TIP3 H179262 1.827 6.744 2.740 0.4728 0.8040 0.1354 36121TIP3 H279263 1.937 6.741 2.637 -0.9101 -0.4474 -1.3601 36122TIP3 OH279264 0.752 6.347 3.803 -0.3730 0.1853 -0.5794 36122TIP3 H179265 0.782 6.395 3.726 -2.3914 0.3056 -1.3412 36122TIP3 H279266 0.686 6.404 3.843 -1.0770 -0.9165 -0.1244 36123TIP3 OH279267 10.366 7.145 12.336 -0.3242 -0.6945 0.2193 36123TIP3 H179268 10.438 7.163 12.397 -0.8997 -2.1131 1.3843 36123TIP3 H279269 10.390 7.062 12.295 -0.8279 -0.6795 -0.1073 36124TIP3 OH279270 10.680 8.832 2.678 0.6605 0.5283 -0.2360 36124TIP3 H179271 10.652 8.766 2.616 -0.4676 1.2753 -0.5400 36124TIP3 H279272 10.670 8.791 2.764 0.2961 0.1940 -0.4417 36125TIP3 OH279273 2.398 1.744 3.805 0.0122 -0.4325 0.6105 36125TIP3 H179274 2.307 1.760 3.831 -0.0234 1.9867 -0.7075 36125TIP3 H279275 2.392 1.681 3.733 -0.8166 0.7492 -0.4112 36126TIP3 OH279276 6.008 10.238 5.784 0.5350 -0.1735 -0.5759 36126TIP3 H179277 5.966 10.155 5.807 1.8444 -1.3893 -2.3702 36126TIP3 H279278 5.943 10.305 5.807 -0.2038 -1.5755 1.7486 36127TIP3 OH279279 10.089 10.108 0.704 0.2229 0.7223 0.2214 36127TIP3 H179280 10.115 10.102 0.796 1.7706 2.1862 -0.0568 36127TIP3 H279281 10.137 10.037 0.661 0.4116 0.7514 0.3804 36128TIP3 OH279282 11.637 5.676 11.320 -0.1932 -0.1205 -0.1015 36128TIP3 H179283 11.604 5.764 11.301 -1.3585 -0.5032 0.0188 36128TIP3 H279284 11.726 5.676 11.287 -0.7296 0.5821 -1.6747 36129TIP3 OH279285 4.596 3.562 0.936 0.0626 -0.4076 -0.2799 36129TIP3 H179286 4.507 3.573 0.970 -0.5697 1.5526 -2.3510 36129TIP3 H279287 4.585 3.543 0.843 1.8263 -1.3389 -0.3571 36130TIP3 OH279288 5.564 0.356 15.227 0.6358 0.0256 0.3250 36130TIP3 H179289 5.490 0.364 15.167 -0.1321 -0.0809 1.2325 36130TIP3 H279290 5.629 0.307 15.178 -0.6110 -1.5097 0.1337 36131TIP3 OH279291 9.422 5.663 11.448 0.5000 -0.3308 0.1104 36131TIP3 H179292 9.516 5.666 11.469 0.2119 1.4057 1.2857 36131TIP3 H279293 9.378 5.675 11.532 -0.7446 1.4062 -0.7305 36132TIP3 OH279294 0.644 11.341 11.449 0.4103 -0.4243 0.2290 36132TIP3 H179295 0.691 11.335 11.366 0.5765 1.1906 0.1762 36132TIP3 H279296 0.638 11.435 11.467 0.2047 -0.7326 1.9549 36133TIP3 OH279297 5.695 5.215 3.938 0.2625 -0.1179 -0.0995 36133TIP3 H179298 5.602 5.237 3.936 0.1412 -0.2581 1.9932 36133TIP3 H279299 5.731 5.254 3.858 -1.7744 -1.0597 -1.5754 36134TIP3 OH279300 3.644 0.089 1.899 -0.1472 0.4671 -0.5261 36134TIP3 H179301 3.566 0.052 1.857 0.5309 -1.5432 -0.1371 36134TIP3 H279302 3.633 0.183 1.892 -1.1116 0.2242 -3.2545 36135TIP3 OH279303 6.981 0.991 14.816 0.0302 0.1114 -0.1484 36135TIP3 H179304 6.927 1.013 14.740 0.9716 -0.5146 -1.0253 36135TIP3 H279305 7.071 0.993 14.783 0.4293 -0.5084 0.8632 36136TIP3 OH279306 7.698 8.933 13.142 0.5273 0.0929 -0.7081 36136TIP3 H179307 7.640 8.991 13.094 2.2728 1.8839 -0.7987 36136TIP3 H279308 7.650 8.850 13.148 -1.1802 0.8746 -2.4354 36137TIP3 OH279309 12.090 0.780 1.514 0.0177 0.5164 0.4702 36137TIP3 H179310 12.105 0.719 1.586 -0.4481 -0.3221 -0.1252 36137TIP3 H279311 11.995 0.793 1.512 0.0393 0.6198 0.0745 36138TIP3 OH279312 0.138 9.065 10.864 0.6512 0.6723 -0.3297 36138TIP3 H179313 0.164 9.148 10.825 -0.8554 0.9485 -0.8202 36138TIP3 H279314 0.119 9.008 10.789 1.3153 -0.0132 0.0052 36139TIP3 OH279315 2.363 3.431 4.795 0.0801 -0.1150 0.3326 36139TIP3 H179316 2.319 3.348 4.812 -0.4301 0.2032 0.5674 36139TIP3 H279317 2.417 3.414 4.718 -0.3647 -0.5439 0.1124 36140TIP3 OH279318 6.905 10.934 12.263 -0.0528 -0.3070 0.3220 36140TIP3 H179319 6.874 11.010 12.215 0.7599 -0.1509 0.0318 36140TIP3 H279320 6.904 10.863 12.198 0.1204 -0.3189 0.3320 36141TIP3 OH279321 5.403 0.168 9.537 0.0025 0.3686 -0.3712 36141TIP3 H179322 5.422 0.161 9.630 -1.3995 -1.7981 -0.1857 36141TIP3 H279323 5.463 0.106 9.495 -0.8043 -0.2520 -0.6486 36142TIP3 OH279324 1.142 6.175 5.365 -0.8203 -0.2743 -0.1213 36142TIP3 H179325 1.184 6.260 5.350 -1.0213 -0.0216 0.7085 36142TIP3 H279326 1.087 6.162 5.287 0.5723 -0.4989 -1.1074 36143TIP3 OH279327 5.355 11.150 9.901 0.1887 0.2045 -0.1181 36143TIP3 H179328 5.302 11.071 9.895 0.5963 -0.0650 -0.2034 36143TIP3 H279329 5.419 11.130 9.969 1.2866 -0.1265 -1.2277 36144TIP3 OH279330 1.062 5.040 4.364 0.3040 0.0964 0.3778 36144TIP3 H179331 0.989 5.102 4.368 -0.1323 -0.4471 1.1585 36144TIP3 H279332 1.023 4.960 4.330 0.5996 -0.1242 0.5599 36145TIP3 OH279333 7.913 10.044 1.941 -0.3155 -0.2569 -0.0065 36145TIP3 H179334 7.897 10.037 2.035 0.3350 2.6877 0.4147 36145TIP3 H279335 7.834 10.007 1.900 -2.5623 2.2061 1.7991 36146TIP3 OH279336 3.011 3.592 4.354 0.2874 -0.0164 0.7734 36146TIP3 H179337 3.067 3.667 4.333 -0.3449 -0.1218 -1.5098 36146TIP3 H279338 2.931 3.606 4.303 0.3473 -2.4711 -0.1324 36147TIP3 OH279339 0.983 8.806 12.624 0.0867 0.4176 0.0645 36147TIP3 H179340 1.069 8.785 12.587 0.0826 -0.3667 0.4734 36147TIP3 H279341 0.921 8.783 12.554 0.2786 2.5469 -0.8624 36148TIP3 OH279342 8.852 1.365 15.200 -0.1045 0.8597 0.0133 36148TIP3 H179343 8.943 1.359 15.170 0.2925 0.3909 1.2594 36148TIP3 H279344 8.809 1.288 15.161 0.7034 -0.4421 1.5737 36149TIP3 OH279345 11.331 9.756 13.978 -0.4384 -0.1150 -0.5231 36149TIP3 H179346 11.272 9.815 14.024 -0.5221 -0.0683 -0.6926 36149TIP3 H279347 11.374 9.706 14.048 -1.7695 -1.2102 -0.4580 36150TIP3 OH279348 5.480 0.088 2.470 -0.5051 -0.2056 -0.4682 36150TIP3 H179349 5.388 0.088 2.444 -0.7275 1.0690 0.2455 36150TIP3 H279350 5.520 0.158 2.418 0.0528 -0.6863 -0.7053 36151TIP3 OH279351 10.600 3.861 11.065 -0.5532 -0.2807 0.3083 36151TIP3 H179352 10.673 3.841 11.006 -0.8941 -0.4331 -0.0671 36151TIP3 H279353 10.622 3.815 11.146 -0.8505 -1.3991 -0.2224 36152TIP3 OH279354 2.835 3.435 15.181 0.1836 -0.4336 -0.5929 36152TIP3 H179355 2.874 3.423 15.095 -0.2472 0.4210 -0.9168 36152TIP3 H279356 2.746 3.467 15.164 0.6284 1.3229 0.1552 36153TIP3 OH279357 4.658 7.938 2.828 -0.6811 -0.2706 0.3378 36153TIP3 H179358 4.675 7.883 2.751 0.8586 -0.0073 0.4589 36153TIP3 H279359 4.688 7.885 2.902 2.1065 1.1770 0.3527 36154TIP3 OH279360 3.171 8.225 13.149 0.3899 -0.3374 -0.1043 36154TIP3 H179361 3.247 8.255 13.098 1.3702 0.6384 1.7927 36154TIP3 H279362 3.200 8.143 13.188 -0.3741 -1.1061 -1.1022 36155TIP3 OH279363 10.211 6.209 1.359 0.4282 0.7882 0.7636 36155TIP3 H179364 10.225 6.293 1.315 3.2385 0.3971 0.7202 36155TIP3 H279365 10.205 6.146 1.287 -2.4842 0.9563 0.7601 36156TIP3 OH279366 0.967 7.093 5.457 0.1763 0.0539 -0.2344 36156TIP3 H179367 0.906 7.085 5.383 -0.1022 -2.1454 0.1663 36156TIP3 H279368 1.024 7.016 5.449 0.8542 0.3819 1.2231 36157TIP3 OH279369 8.142 9.313 14.487 -0.5683 -0.0990 -0.4740 36157TIP3 H179370 8.084 9.319 14.562 2.3597 0.8272 1.9085 36157TIP3 H279371 8.155 9.219 14.474 -1.2613 -0.2723 0.0167 36158TIP3 OH279372 4.314 8.267 15.056 0.3452 -0.1727 0.1739 36158TIP3 H179373 4.370 8.190 15.046 0.3525 -0.2353 0.6625 36158TIP3 H279374 4.227 8.238 15.030 0.6424 0.0870 -1.1884 36159TIP3 OH279375 2.389 7.391 2.004 0.0725 0.2322 -0.1694 36159TIP3 H179376 2.450 7.440 1.949 0.6101 0.6528 0.7787 36159TIP3 H279377 2.349 7.457 2.060 -0.5195 -0.1841 -0.0920 36160TIP3 OH279378 5.732 3.699 9.827 0.1115 0.0089 -0.2251 36160TIP3 H179379 5.796 3.637 9.793 -1.2951 -1.5892 -0.0619 36160TIP3 H279380 5.655 3.687 9.771 -0.4511 1.0630 0.3015 36161TIP3 OH279381 1.314 6.897 13.113 -0.0117 -0.3867 -0.4994 36161TIP3 H179382 1.335 6.980 13.154 -2.3612 0.5032 -0.9084 36161TIP3 H279383 1.398 6.861 13.087 1.1064 1.6799 0.0116 36162TIP3 OH279384 9.968 5.665 13.652 0.0678 0.6756 0.2221 36162TIP3 H179385 9.956 5.581 13.695 0.1979 0.3269 -0.4088 36162TIP3 H279386 9.903 5.665 13.582 -1.1912 1.8740 1.3226 36163TIP3 OH279387 4.492 10.800 10.295 -0.0469 -0.9061 -0.1056 36163TIP3 H179388 4.535 10.717 10.318 -0.4024 -1.1518 -0.3032 36163TIP3 H279389 4.399 10.780 10.299 -0.1310 -0.6508 -0.6406 36164TIP3 OH279390 1.505 5.787 5.217 -0.3401 0.2140 -0.5328 36164TIP3 H179391 1.555 5.706 5.232 -0.4557 0.1143 -0.6838 36164TIP3 H279392 1.530 5.844 5.289 -0.7700 -0.2056 -0.0404 36165TIP3 OH279393 3.650 10.983 14.803 -0.4560 0.2174 0.0168 36165TIP3 H179394 3.666 10.992 14.897 -0.6922 0.4327 0.0391 36165TIP3 H279395 3.588 10.910 14.796 -0.0598 -0.1193 -0.0102 36166TIP3 OH279396 1.913 1.668 0.945 0.2378 -0.1820 -0.1633 36166TIP3 H179397 1.944 1.646 1.033 0.7817 -0.3665 -0.4016 36166TIP3 H279398 1.818 1.656 0.950 0.2674 -0.2148 0.3909 36167TIP3 OH279399 2.016 6.725 10.761 0.0697 0.4625 0.0884 36167TIP3 H179400 2.077 6.656 10.787 0.8349 1.3209 0.6370 36167TIP3 H279401 1.935 6.704 10.809 1.2964 1.7475 2.9593 36168TIP3 OH279402 4.673 10.881 15.015 0.6841 -0.1062 0.1643 36168TIP3 H179403 4.701 10.963 14.976 1.5281 -0.3482 0.2345 36168TIP3 H279404 4.720 10.814 14.966 -1.7310 -0.7277 -1.4429 36169TIP3 OH279405 0.894 0.427 10.333 -0.5887 0.1043 -0.2794 36169TIP3 H179406 0.978 0.472 10.327 -0.9467 0.7882 -0.2361 36169TIP3 H279407 0.893 0.367 10.259 0.4841 -0.8431 0.4506 36170TIP3 OH279408 6.265 9.029 14.173 -0.1205 0.1110 0.0250 36170TIP3 H179409 6.194 9.016 14.109 -0.4154 -0.6957 0.5028 36170TIP3 H279410 6.251 9.118 14.207 -0.4282 0.2502 -0.4535 36171TIP3 OH279411 2.183 11.422 0.300 -0.0308 0.1253 0.2831 36171TIP3 H179412 2.219 11.473 0.228 -0.3853 0.6033 0.4367 36171TIP3 H279413 2.225 11.458 0.378 -1.0930 0.9534 0.5037 36172TIP3 OH279414 9.886 4.546 3.310 0.3721 0.0404 0.3296 36172TIP3 H179415 9.794 4.563 3.292 0.4966 -0.0293 -0.4212 36172TIP3 H279416 9.899 4.454 3.286 0.3297 -0.3582 1.7520 36173TIP3 OH279417 5.470 0.798 0.804 0.6281 0.0079 0.1115 36173TIP3 H179418 5.446 0.889 0.785 -0.2408 -0.1186 0.5663 36173TIP3 H279419 5.555 0.786 0.761 -1.2148 -0.3490 -3.8231 36174TIP3 OH279420 11.450 8.711 11.041 -0.5913 -0.4655 0.0782 36174TIP3 H179421 11.422 8.766 10.968 -1.8825 -0.7924 0.3022 36174TIP3 H279422 11.519 8.656 11.004 -0.2635 0.3383 -0.5209 36175TIP3 OH279423 11.351 11.011 13.238 -0.3084 0.0305 -0.4527 36175TIP3 H179424 11.369 10.920 13.263 0.2817 0.1796 -0.3046 36175TIP3 H279425 11.256 11.015 13.227 -0.5150 -0.2518 1.0118 36176TIP3 OH279426 8.755 11.533 1.458 0.3140 -0.0651 0.5509 36176TIP3 H179427 8.757 11.517 1.552 2.1288 -0.4910 0.4666 36176TIP3 H279428 8.748 11.445 1.419 1.3698 -0.0429 0.2756 36177TIP3 OH279429 3.258 0.324 14.045 0.0470 -0.1339 0.6471 36177TIP3 H179430 3.332 0.360 13.996 -0.0376 -1.4901 -0.5203 36177TIP3 H279431 3.229 0.249 13.994 -3.2054 1.3056 0.1735 36178TIP3 OH279432 1.362 3.514 1.469 -0.3648 0.5921 -0.6168 36178TIP3 H179433 1.414 3.525 1.390 -0.7829 -1.5445 -1.2670 36178TIP3 H279434 1.313 3.433 1.455 0.2340 -0.3908 2.2115 36179TIP3 OH279435 0.634 4.833 0.198 0.2041 0.4453 0.1068 36179TIP3 H179436 0.585 4.871 0.272 0.6755 -0.5502 0.9533 36179TIP3 H279437 0.567 4.789 0.145 0.1694 -1.2193 1.4465 36180TIP3 OH279438 7.117 8.944 12.269 -0.0427 0.1413 0.1880 36180TIP3 H179439 7.132 8.864 12.219 -0.5110 0.1605 0.0170 36180TIP3 H279440 7.195 8.952 12.325 -1.6775 -2.6772 3.2627 36181TIP3 OH279441 5.310 2.951 10.480 -0.3367 0.3277 0.2503 36181TIP3 H179442 5.242 2.891 10.449 0.3454 -0.2646 -0.1322 36181TIP3 H279443 5.352 2.904 10.552 1.1142 -0.2857 -0.9403 36182TIP3 OH279444 10.713 7.246 1.552 -0.4394 0.1789 -0.0998 36182TIP3 H179445 10.654 7.172 1.537 -0.2733 -0.0256 0.2541 36182TIP3 H279446 10.772 7.216 1.621 0.9947 -0.1458 -1.4159 36183TIP3 OH279447 0.533 5.305 3.167 0.3903 -0.5717 -0.4358 36183TIP3 H179448 0.535 5.399 3.183 0.9267 -0.5250 -0.7420 36183TIP3 H279449 0.505 5.267 3.250 -0.4728 -0.1009 -0.5004 36184TIP3 OH279450 6.543 2.862 11.069 0.4580 0.6614 0.4660 36184TIP3 H179451 6.559 2.768 11.059 1.7553 1.0075 -1.1204 36184TIP3 H279452 6.613 2.893 11.127 -0.6571 0.4963 1.9657 36185TIP3 OH279453 4.824 7.425 14.476 1.2892 -0.6890 -0.8914 36185TIP3 H179454 4.794 7.345 14.521 -0.5417 0.1355 -0.5299 36185TIP3 H279455 4.772 7.427 14.396 0.4705 0.6988 -0.3553 36186TIP3 OH279456 6.846 8.138 10.960 0.1348 0.1640 -0.1342 36186TIP3 H179457 6.880 8.227 10.950 -0.0935 0.2024 -0.5752 36186TIP3 H279458 6.920 8.082 10.934 0.2957 0.2207 0.1926 36187TIP3 OH279459 5.547 11.715 11.256 0.1246 0.1268 -0.3291 36187TIP3 H179460 5.548 11.688 11.348 -0.5341 -1.2454 -0.7104 36187TIP3 H279461 5.593 11.799 11.256 -0.0843 0.2757 1.2936 36188TIP3 OH279462 4.148 2.866 4.868 0.6149 -0.0834 -0.0129 36188TIP3 H179463 4.171 2.776 4.845 -0.4899 -0.7170 1.2240 36188TIP3 H279464 4.217 2.919 4.828 2.6252 -1.6481 1.1456 36189TIP3 OH279465 11.717 4.481 4.656 -0.1072 -0.1187 -0.0181 36189TIP3 H179466 11.678 4.425 4.723 -0.7713 0.3548 -0.0060 36189TIP3 H279467 11.812 4.466 4.664 -0.1829 -0.0787 1.0114 36190TIP3 OH279468 5.471 6.560 3.268 -0.7329 0.1487 0.0912 36190TIP3 H179469 5.470 6.593 3.177 -0.2113 -2.2817 -0.8543 36190TIP3 H279470 5.451 6.467 3.260 0.5712 -0.3935 2.3698 36191TIP3 OH279471 2.331 11.352 6.107 0.0277 -0.2082 0.1361 36191TIP3 H179472 2.258 11.305 6.068 -0.1839 -0.9745 1.3941 36191TIP3 H279473 2.385 11.284 6.148 2.5525 0.1024 -2.3773 36192TIP3 OH279474 9.432 11.581 1.371 0.3198 -0.8294 -0.4250 36192TIP3 H179475 9.470 11.524 1.304 1.5402 0.8284 -1.2340 36192TIP3 H279476 9.426 11.667 1.328 -0.7180 -0.1569 0.9877 36193TIP3 OH279477 2.560 6.341 0.343 -0.1187 -0.6034 -0.0996 36193TIP3 H179478 2.513 6.404 0.289 -0.8986 -1.9100 -1.0224 36193TIP3 H279479 2.640 6.386 0.369 -1.0258 1.0419 -0.0052 36194TIP3 OH279480 3.540 11.591 12.300 -0.0480 0.3221 -0.1332 36194TIP3 H179481 3.527 11.546 12.217 -0.3730 -0.0049 0.0946 36194TIP3 H279482 3.467 11.653 12.305 0.3444 0.8111 -0.4018 36195TIP3 OH279483 2.290 11.613 0.493 -0.2000 -0.9196 0.3351 36195TIP3 H179484 2.250 11.700 0.492 1.4239 -0.1331 0.0463 36195TIP3 H279485 2.282 11.584 0.583 -2.1982 -1.2121 0.1154 36196TIP3 OH279486 4.928 5.555 1.201 0.5921 0.4371 0.2238 36196TIP3 H179487 4.835 5.566 1.223 0.6484 -1.7885 1.9675 36196TIP3 H279488 4.965 5.643 1.210 -0.9288 0.9912 1.6889 36197TIP3 OH279489 0.897 8.976 1.152 -0.1092 -0.2317 -0.0678 36197TIP3 H179490 0.812 9.013 1.125 0.1007 2.0875 2.1281 36197TIP3 H279491 0.951 8.981 1.073 -1.5977 -0.4446 -1.1415 36198TIP3 OH279492 11.536 4.208 3.111 0.0896 -0.1097 0.5207 36198TIP3 H179493 11.448 4.194 3.144 0.0724 0.7808 0.8895 36198TIP3 H279494 11.528 4.282 3.051 1.0336 1.9929 2.8168 36199TIP3 OH279495 11.426 5.574 5.904 -0.1203 0.8372 0.2832 36199TIP3 H179496 11.479 5.652 5.919 2.1089 -0.2241 -1.3971 36199TIP3 H279497 11.490 5.504 5.892 -1.7902 -0.3338 -3.0844 36200TIP3 OH279498 3.705 3.283 2.555 -0.5860 0.3769 -0.6408 36200TIP3 H179499 3.612 3.304 2.568 -1.1101 -2.5310 1.2510 36200TIP3 H279500 3.741 3.277 2.644 1.3910 1.1381 -1.3313 36201TIP3 OH279501 0.438 0.804 9.975 -0.2866 0.0154 0.1883 36201TIP3 H179502 0.490 0.867 9.925 -0.9542 0.7984 0.4587 36201TIP3 H279503 0.427 0.729 9.916 -0.4020 0.6038 -0.5474 36202TIP3 OH279504 6.993 7.333 12.136 1.2921 0.1512 0.2892 36202TIP3 H179505 6.944 7.411 12.110 0.2050 -0.3465 0.7692 36202TIP3 H279506 7.073 7.337 12.084 -0.0426 0.0551 -1.9213 36203TIP3 OH279507 3.440 1.936 0.709 0.3869 -0.0467 0.0276 36203TIP3 H179508 3.392 1.944 0.792 -0.3685 -1.2262 -0.2649 36203TIP3 H279509 3.526 1.973 0.727 -0.1573 0.7999 0.9954 36204TIP3 OH279510 0.605 11.385 11.165 0.3846 -0.0145 -0.2841 36204TIP3 H179511 0.665 11.424 11.101 1.0723 0.1418 0.4321 36204TIP3 H279512 0.532 11.446 11.169 0.6446 0.3138 -0.4369 36205TIP3 OH279513 0.912 3.386 1.548 0.0859 0.2476 -0.2217 36205TIP3 H179514 0.912 3.312 1.487 -1.3393 2.1107 -2.6979 36205TIP3 H279515 1.000 3.387 1.584 0.9840 -1.0908 -2.1798 36206TIP3 OH279516 11.557 11.470 15.030 -0.1413 -0.4835 0.3478 36206TIP3 H179517 11.534 11.411 14.958 0.5936 -0.8710 0.4239 36206TIP3 H279518 11.650 11.490 15.016 0.3377 -1.4986 1.8451 36207TIP3 OH279519 1.069 8.568 4.090 0.6043 0.1300 -0.2382 36207TIP3 H179520 1.053 8.627 4.016 -1.1356 -0.2146 -0.1651 36207TIP3 H279521 1.092 8.484 4.049 0.9421 0.2845 -0.3669 36208TIP3 OH279522 4.012 9.279 3.098 -0.4088 0.5639 0.1351 36208TIP3 H179523 3.944 9.303 3.161 -2.8591 -3.4132 -0.6551 36208TIP3 H279524 4.042 9.193 3.127 2.9495 1.2810 -0.7525 36209TIP3 OH279525 2.418 4.568 1.620 0.0688 0.2644 -0.3807 36209TIP3 H179526 2.438 4.538 1.532 1.6220 0.1820 -0.0279 36209TIP3 H279527 2.362 4.500 1.656 0.7143 -0.5040 -0.7812 36210TIP3 OH279528 6.631 0.025 4.316 0.5493 -0.1513 -0.2056 36210TIP3 H179529 6.705 12.102 4.277 0.3013 0.8289 -1.9625 36210TIP3 H279530 6.644 0.116 4.289 -0.3697 0.3360 0.9385 36211TIP3 OH279531 7.913 4.529 14.759 0.0859 -0.0485 0.1583 36211TIP3 H179532 7.989 4.549 14.705 -0.1507 0.8176 0.1292 36211TIP3 H279533 7.925 4.582 14.838 -0.2074 -0.3330 0.3978 36212TIP3 OH279534 4.614 7.915 12.588 0.0931 -0.2230 0.0767 36212TIP3 H179535 4.684 7.909 12.523 -0.4496 -1.0892 -0.4573 36212TIP3 H279536 4.575 8.001 12.573 0.1466 -0.3037 -0.5905 36213TIP3 OH279537 1.032 1.680 14.894 0.0327 -0.1436 -0.5368 36213TIP3 H179538 1.048 1.763 14.940 -0.4076 0.4237 -1.3784 36213TIP3 H279539 0.946 1.652 14.925 0.1211 -0.2256 -0.3586 36214TIP3 OH279540 2.818 4.779 11.488 -0.0165 0.0148 -0.3377 36214TIP3 H179541 2.850 4.859 11.530 -2.9914 1.6925 -0.9233 36214TIP3 H279542 2.797 4.720 11.561 1.0349 0.2570 0.1715 36215TIP3 OH279543 0.860 10.554 5.401 0.2636 -0.2368 -0.7979 36215TIP3 H179544 0.937 10.595 5.361 0.1935 1.2249 0.4799 36215TIP3 H279545 0.864 10.463 5.373 1.6979 0.1243 -1.8737 36216TIP3 OH279546 4.354 1.842 0.225 -0.2431 -0.1125 -0.4287 36216TIP3 H179547 4.445 1.834 0.196 0.5110 0.8799 1.4883 36216TIP3 H279548 4.335 1.935 0.219 -0.0027 0.1907 2.1339 36217TIP3 OH279549 3.053 11.082 4.567 0.0462 0.5632 0.0928 36217TIP3 H179550 3.089 10.993 4.567 1.4262 1.1026 -0.9736 36217TIP3 H279551 3.116 11.134 4.517 -1.2294 1.9550 -0.1296 36218TIP3 OH279552 8.443 10.581 12.126 -0.0539 0.4031 0.0734 36218TIP3 H179553 8.515 10.538 12.172 -0.4711 0.1275 0.4805 36218TIP3 H279554 8.374 10.588 12.192 -0.8910 -0.5722 -0.6820 36219TIP3 OH279555 8.278 6.101 10.936 0.6232 0.2358 -0.2595 36219TIP3 H179556 8.270 6.145 11.021 -0.7541 0.1033 -0.2916 36219TIP3 H279557 8.201 6.129 10.887 1.6366 0.6679 -1.6611 36220TIP3 OH279558 6.688 1.566 14.159 -0.3485 -0.0402 0.5928 36220TIP3 H179559 6.650 1.479 14.150 -0.6001 0.0733 0.5346 36220TIP3 H279560 6.781 1.553 14.144 -0.3581 -0.3285 0.7703 36221TIP3 OH279561 11.737 1.761 10.871 0.4100 -0.0894 0.4400 36221TIP3 H179562 11.785 1.739 10.951 -2.1093 -4.9587 1.0317 36221TIP3 H279563 11.774 1.704 10.804 -1.2250 -0.3282 -0.3125 36222TIP3 OH279564 7.614 0.036 1.387 -0.1381 -0.2949 -0.3374 36222TIP3 H179565 7.695 0.068 1.348 -0.2261 0.6877 0.2486 36222TIP3 H279566 7.549 0.046 1.318 -0.0307 0.1831 -0.3732 36223TIP3 OH279567 1.025 7.277 14.710 0.0525 0.4856 -0.2058 36223TIP3 H179568 0.986 7.364 14.699 -2.3630 -0.4196 0.5534 36223TIP3 H279569 1.078 7.284 14.789 -0.3292 1.2051 -0.0090 36224TIP3 OH279570 2.586 3.520 12.699 -0.3368 -0.1977 0.1904 36224TIP3 H179571 2.492 3.516 12.717 -0.6895 0.5928 -1.3339 36224TIP3 H279572 2.606 3.613 12.696 -0.1513 -0.2593 -2.4590 36225TIP3 OH279573 4.295 9.288 5.753 -0.0338 0.6561 -0.2868 36225TIP3 H179574 4.370 9.345 5.774 0.0660 -0.0419 1.4279 36225TIP3 H279575 4.313 9.207 5.801 -0.0746 -0.9575 -2.7983 36226TIP3 OH279576 7.763 4.930 12.815 0.3441 0.6790 -0.2637 36226TIP3 H179577 7.720 4.922 12.730 0.3913 -1.1796 -0.1530 36226TIP3 H279578 7.720 4.865 12.870 1.0983 1.0547 0.8156 36227TIP3 OH279579 5.518 0.567 0.315 0.4403 0.1775 -0.3586 36227TIP3 H179580 5.424 0.563 0.330 0.5302 1.3936 0.7582 36227TIP3 H279581 5.556 0.532 0.396 0.9426 0.0959 -0.6294 36228TIP3 OH279582 1.173 10.007 0.280 -0.1050 -0.5806 -0.4473 36228TIP3 H179583 1.179 9.964 0.366 0.7047 -0.5431 -0.4792 36228TIP3 H279584 1.198 9.939 0.218 -0.3471 -0.5043 -0.6320 36229TIP3 OH279585 6.734 2.461 5.239 0.2129 0.5400 0.4360 36229TIP3 H179586 6.792 2.452 5.163 1.0711 0.9229 1.0330 36229TIP3 H279587 6.661 2.402 5.221 -0.5467 1.9838 -1.5601 36230TIP3 OH279588 10.337 0.133 3.015 0.6599 0.5041 -0.2422 36230TIP3 H179589 10.397 0.081 3.069 0.6159 -0.5745 -1.1808 36230TIP3 H279590 10.327 0.081 2.935 -0.8105 1.1089 -0.4780 36231TIP3 OH279591 10.422 7.612 0.840 -0.1877 0.5456 -0.8130 36231TIP3 H179592 10.351 7.620 0.904 -0.3566 -1.6383 -0.6609 36231TIP3 H279593 10.435 7.518 0.830 3.9289 0.7820 0.5045 36232TIP3 OH279594 0.249 7.365 0.145 -0.5246 -0.4277 -0.0847 36232TIP3 H179595 0.251 7.289 0.087 0.0336 -0.6049 0.1649 36232TIP3 H279596 0.164 7.360 0.189 -0.8774 -0.3975 -0.7357 36233TIP3 OH279597 4.138 9.550 11.004 -0.2348 -0.2393 0.0065 36233TIP3 H179598 4.138 9.642 10.977 0.4550 -0.5628 -1.1896 36233TIP3 H279599 4.061 9.542 11.060 -1.1231 0.7478 -1.0085 36234TIP3 OH279600 8.217 1.876 9.674 -0.0367 -0.1112 0.4491 36234TIP3 H179601 8.213 1.780 9.673 -2.7572 -0.0962 -1.3056 36234TIP3 H279602 8.266 1.899 9.595 0.6785 -0.0339 0.9081 36235TIP3 OH279603 11.263 11.082 10.557 0.5505 0.3695 0.0659 36235TIP3 H179604 11.168 11.088 10.570 0.7351 0.9507 1.3158 36235TIP3 H279605 11.279 11.129 10.475 -0.0585 2.0632 0.8570 36236TIP3 OH279606 8.206 2.292 13.639 0.2499 0.1566 -0.3704 36236TIP3 H179607 8.196 2.215 13.694 0.2896 -0.2764 -0.9715 36236TIP3 H279608 8.161 2.271 13.558 3.1717 -0.6235 -1.9357 36237TIP3 OH279609 11.173 5.919 1.816 -0.3343 -0.0912 0.3792 36237TIP3 H179610 11.179 5.932 1.721 0.3582 -0.2426 0.3984 36237TIP3 H279611 11.157 5.825 1.826 -1.9631 0.1459 0.3695 36238TIP3 OH279612 7.235 9.226 1.169 0.2935 0.1033 0.0756 36238TIP3 H179613 7.307 9.281 1.199 0.8955 -0.5657 -0.1218 36238TIP3 H279614 7.214 9.171 1.244 1.2881 -1.0376 -0.4555 36239TIP3 OH279615 5.796 11.572 12.698 0.1917 0.0723 -0.2037 36239TIP3 H179616 5.884 11.534 12.702 -0.8667 -2.5777 -0.0774 36239TIP3 H279617 5.779 11.583 12.605 0.0887 -0.9154 -0.3113 36240TIP3 OH279618 7.152 2.138 3.108 -0.1080 0.4208 0.6659 36240TIP3 H179619 7.166 2.068 3.045 -2.7669 -0.7189 1.2288 36240TIP3 H279620 7.205 2.211 3.075 -0.9871 -0.2827 -2.6010 36241TIP3 OH279621 3.630 1.600 3.831 -0.0264 -0.0696 -0.2765 36241TIP3 H179622 3.612 1.537 3.761 1.2055 0.8127 -1.4432 36241TIP3 H279623 3.545 1.639 3.851 -0.2343 0.6487 -2.3065 36242TIP3 OH279624 2.105 0.391 11.772 0.7553 0.3704 0.0044 36242TIP3 H179625 2.192 0.380 11.735 0.4856 -1.4421 -0.1623 36242TIP3 H279626 2.050 0.329 11.724 -0.0167 -0.5818 1.9996 36243TIP3 OH279627 9.752 10.895 12.066 -0.3481 0.1781 0.1315 36243TIP3 H179628 9.746 10.840 12.144 0.4780 0.1653 0.1982 36243TIP3 H279629 9.665 10.893 12.027 -1.6219 2.4186 2.5590 36244TIP3 OH279630 8.459 6.644 15.374 -0.2359 0.1520 -0.7356 36244TIP3 H179631 8.400 6.568 15.368 -0.6630 0.4802 -0.7399 36244TIP3 H279632 8.422 6.707 15.312 0.0547 0.4063 -0.6482 36245TIP3 OH279633 11.165 3.572 5.954 -0.2124 -0.0055 -0.0284 36245TIP3 H179634 11.071 3.558 5.961 0.0157 -2.0278 -0.4579 36245TIP3 H279635 11.204 3.504 6.010 0.9944 1.4931 1.0366 36246TIP3 OH279636 0.440 3.534 11.738 0.2925 -0.7721 -0.4149 36246TIP3 H179637 0.513 3.596 11.743 0.7014 -1.1508 -1.5496 36246TIP3 H279638 0.477 3.457 11.695 -0.5953 -1.2454 -0.3381 36247TIP3 OH279639 3.406 11.861 10.933 0.2921 -0.2099 0.6560 36247TIP3 H179640 3.315 11.836 10.915 0.3621 0.9728 -1.8273 36247TIP3 H279641 3.458 11.802 10.879 0.9012 0.1207 0.8786 36248TIP3 OH279642 3.011 1.118 2.853 0.2180 -0.3790 -0.1806 36248TIP3 H179643 2.942 1.161 2.902 1.1113 1.5616 -0.5015 36248TIP3 H279644 3.072 1.189 2.831 2.4554 -2.0256 0.3349 36249TIP3 OH279645 4.547 6.222 1.173 0.5967 -0.0981 0.3175 36249TIP3 H179646 4.517 6.220 1.264 0.0108 -1.2847 0.1160 36249TIP3 H279647 4.633 6.181 1.175 0.7436 0.2076 0.3813 36250TIP3 OH279648 0.578 1.138 0.144 0.3041 0.8244 -0.5579 36250TIP3 H179649 0.532 1.138 0.228 1.7900 -0.0342 0.2968 36250TIP3 H279650 0.526 1.197 0.089 -1.0280 0.9595 0.7655 36251TIP3 OH279651 0.627 4.649 2.989 -0.5614 -0.2967 0.2970 36251TIP3 H179652 0.592 4.733 3.018 1.5787 0.5145 0.7762 36251TIP3 H279653 0.652 4.604 3.069 4.2673 1.4552 0.1662 36252TIP3 OH279654 0.991 6.374 4.376 0.3964 0.2326 0.0173 36252TIP3 H179655 0.901 6.404 4.369 -0.2042 -1.5465 -0.2671 36252TIP3 H279656 1.017 6.399 4.465 -1.1468 -1.1173 0.9184 36253TIP3 OH279657 3.402 12.124 2.068 0.6422 -0.0969 0.4354 36253TIP3 H179658 3.464 12.099 2.137 0.6087 0.3421 0.6227 36253TIP3 H279659 3.373 12.040 2.032 3.2001 -0.3513 -1.3376 36254TIP3 OH279660 9.895 5.746 12.526 1.1988 0.3366 -0.0293 36254TIP3 H179661 9.954 5.724 12.454 0.6452 0.7161 -0.6233 36254TIP3 H279662 9.832 5.674 12.528 0.2240 1.1121 -1.0470 36255TIP3 OH279663 3.579 0.512 0.585 -0.3830 0.0600 -0.1679 36255TIP3 H179664 3.651 0.569 0.561 1.2890 -1.5066 0.8736 36255TIP3 H279665 3.509 0.571 0.614 0.2539 1.6254 -1.7094 36256TIP3 OH279666 8.682 4.403 4.193 -0.8607 -0.1266 0.0842 36256TIP3 H179667 8.776 4.423 4.200 -0.4993 -1.8170 0.7161 36256TIP3 H279668 8.660 4.363 4.277 -2.0961 0.0092 -0.1551 36257TIP3 OH279669 7.933 2.119 2.711 0.5610 1.2538 -0.3316 36257TIP3 H179670 7.910 2.173 2.786 -1.7360 0.0521 -0.0894 36257TIP3 H279671 7.975 2.041 2.748 1.7778 1.7978 -0.5180 36258TIP3 OH279672 3.338 1.669 0.138 0.4434 -0.2168 -0.0777 36258TIP3 H179673 3.408 1.722 0.175 0.3639 -1.0677 1.3635 36258TIP3 H279674 3.263 1.727 0.132 1.2912 0.7919 -1.9042 36259TIP3 OH279675 12.092 1.805 4.963 0.5228 -0.3490 -0.0438 36259TIP3 H179676 12.003 1.841 4.956 0.2314 -1.0998 -0.3290 36259TIP3 H279677 12.094 1.765 5.050 0.0647 -1.6515 -0.6118 36260TIP3 OH279678 9.714 2.302 0.193 -0.0814 -0.2373 -0.3863 36260TIP3 H179679 9.621 2.317 0.175 -0.5066 -0.6853 1.2651 36260TIP3 H279680 9.717 2.214 0.231 1.1515 -0.5961 -1.2439 36261TIP3 OH279681 2.550 1.344 11.922 0.0505 -0.3876 0.2895 36261TIP3 H179682 2.573 1.252 11.910 -0.0564 -0.3373 -0.3279 36261TIP3 H279683 2.491 1.344 11.997 1.2674 -0.6326 1.2689 36262TIP3 OH279684 8.272 1.839 2.231 -0.3023 0.1423 -0.0130 36262TIP3 H179685 8.256 1.882 2.315 -0.0843 1.7553 -0.7541 36262TIP3 H279686 8.255 1.747 2.248 2.3559 -0.0307 2.4960 36263TIP3 OH279687 1.133 3.749 5.274 0.0169 -0.1441 0.5778 36263TIP3 H179688 1.147 3.725 5.365 0.1799 1.9471 1.1609 36263TIP3 H279689 1.106 3.668 5.231 2.8448 -1.8864 1.8120 36264TIP3 OH279690 11.867 7.786 13.477 0.1920 -0.6712 -0.3571 36264TIP3 H179691 11.826 7.870 13.497 0.9135 -0.4795 0.3419 36264TIP3 H279692 11.879 7.788 13.382 -0.9063 -0.5079 -0.5058 36265TIP3 OH279693 6.699 0.519 13.579 0.1581 0.1448 0.0445 36265TIP3 H179694 6.765 0.450 13.574 1.6438 1.5720 -1.1155 36265TIP3 H279695 6.615 0.472 13.578 1.0688 -1.7988 2.8732 36266TIP3 OH279696 9.663 4.710 2.029 0.0976 -0.1550 -0.7176 36266TIP3 H179697 9.675 4.791 1.978 -0.8024 -0.5456 -1.5854 36266TIP3 H279698 9.570 4.692 2.024 0.1322 -0.6792 0.3768 36267TIP3 OH279699 7.154 5.456 13.976 -0.2901 0.5628 0.3328 36267TIP3 H179700 7.178 5.516 14.046 2.3193 -1.0079 0.9046 36267TIP3 H279701 7.163 5.368 14.014 -0.3019 -0.3065 -1.5292 36268TIP3 OH279702 11.013 4.253 4.888 -0.3241 0.0550 -0.2884 36268TIP3 H179703 10.990 4.312 4.817 0.7786 1.3167 0.3432 36268TIP3 H279704 11.109 4.254 4.890 -0.2779 -1.6367 -0.1263 36269TIP3 OH279705 1.018 7.788 5.437 0.0431 -0.0001 0.0064 36269TIP3 H179706 1.099 7.751 5.402 -0.7740 -0.3575 -1.6200 36269TIP3 H279707 0.979 7.834 5.362 -1.2204 0.2131 0.7717 36270TIP3 OH279708 1.010 11.999 2.055 -0.2293 -0.1567 -0.1916 36270TIP3 H179709 0.943 11.972 2.119 -0.7513 -0.3288 -0.8035 36270TIP3 H279710 1.033 12.088 2.082 -0.6655 -0.1135 0.0631 36271TIP3 OH279711 7.257 4.079 15.199 0.1272 -0.5980 0.3063 36271TIP3 H179712 7.288 4.164 15.230 1.4016 -0.4429 -1.2419 36271TIP3 H279713 7.168 4.073 15.232 -0.5135 1.9912 -0.7106 36272TIP3 OH279714 2.702 9.377 15.254 -0.1694 0.5988 0.1294 36272TIP3 H179715 2.656 9.295 15.237 -1.7418 1.1478 1.3829 36272TIP3 H279716 2.772 9.353 15.314 0.1377 0.0030 -0.4523 36273TIP3 OH279717 1.295 0.659 10.151 0.3298 -0.0687 -1.0445 36273TIP3 H179718 1.218 0.696 10.108 0.2003 -0.4261 -1.1232 36273TIP3 H279719 1.364 0.663 10.085 0.3835 0.2580 -0.9705 36274TIP3 OH279720 2.587 7.578 2.267 -0.5765 -0.3219 -0.2830 36274TIP3 H179721 2.509 7.531 2.237 -0.9686 0.8749 -1.1964 36274TIP3 H279722 2.554 7.658 2.307 0.1227 -0.4200 0.5221 36275TIP3 OH279723 9.797 10.960 4.938 0.2007 -0.2384 0.1074 36275TIP3 H179724 9.884 10.963 4.898 0.5767 -0.9032 0.8599 36275TIP3 H279725 9.738 10.942 4.865 0.6218 0.7322 -0.4924 36276TIP3 OH279726 1.694 7.998 6.101 -0.3981 0.2957 0.0272 36276TIP3 H179727 1.776 7.965 6.139 -0.8502 1.0492 1.7693 36276TIP3 H279728 1.627 7.975 6.166 -1.0969 2.3624 0.1151 36277TIP3 OH279729 11.971 3.795 6.716 0.2878 0.3127 -0.2878 36277TIP3 H179730 12.020 3.864 6.761 0.2157 0.5773 -0.6023 36277TIP3 H279731 12.027 3.771 6.642 1.0078 -1.0515 0.6732 36278TIP3 OH279732 5.539 0.631 12.158 -0.2194 0.2128 -0.7442 36278TIP3 H179733 5.630 0.638 12.184 -0.6006 1.6918 0.2899 36278TIP3 H279734 5.530 0.690 12.083 -0.2683 -0.1817 -1.0564 36279TIP3 OH279735 6.966 4.243 3.590 0.4053 -0.6689 0.3558 36279TIP3 H179736 6.882 4.285 3.573 0.5549 -0.8193 -0.8674 36279TIP3 H279737 6.956 4.201 3.676 -0.1323 0.8692 1.0807 36280TIP3 OH279738 4.248 3.836 11.796 0.0229 0.0498 -0.2224 36280TIP3 H179739 4.255 3.774 11.723 -0.5594 -1.0461 0.6186 36280TIP3 H279740 4.327 3.820 11.848 1.0948 1.7316 -1.2514 36281TIP3 OH279741 9.322 4.610 10.528 0.8885 -0.2294 0.5553 36281TIP3 H179742 9.411 4.607 10.493 0.8447 0.0190 0.4176 36281TIP3 H279743 9.289 4.696 10.500 0.9546 0.0962 1.4515 36282TIP3 OH279744 2.031 1.969 0.658 0.1610 -0.3110 0.0731 36282TIP3 H179745 2.004 1.905 0.593 -1.2008 -3.0396 3.0465 36282TIP3 H279746 2.066 1.917 0.730 0.1104 2.3660 2.2083 36283TIP3 OH279747 6.853 7.772 14.455 0.1127 0.8335 -0.3582 36283TIP3 H179748 6.832 7.862 14.479 0.1984 0.4571 1.2301 36283TIP3 H279749 6.838 7.768 14.360 1.8898 3.0010 -0.8144 36284TIP3 OH279750 6.971 8.071 12.137 0.1914 0.6504 0.5309 36284TIP3 H179751 7.055 8.097 12.098 0.9400 -0.9980 0.9538 36284TIP3 H279752 6.913 8.145 12.120 1.4853 1.4727 -0.5478 36285TIP3 OH279753 3.642 8.533 0.282 0.5330 0.1504 0.1403 36285TIP3 H179754 3.566 8.548 0.339 0.0792 0.6707 -0.5867 36285TIP3 H279755 3.704 8.486 0.338 -0.8392 -1.4867 0.3613 36286TIP3 OH279756 1.081 1.907 15.406 0.0577 0.5283 0.9989 36286TIP3 H179757 1.028 1.929 0.022 0.1873 1.2223 0.8963 36286TIP3 H279758 1.166 1.947 15.424 1.0710 -1.8369 1.8548 36287TIP3 OH279759 4.157 0.306 2.300 0.3168 0.2917 0.5516 36287TIP3 H179760 4.211 0.238 2.341 0.1134 0.4547 1.1005 36287TIP3 H279761 4.118 0.353 2.374 0.3176 0.8943 0.1721 36288TIP3 OH279762 6.017 10.342 14.842 -0.2638 0.6637 0.0878 36288TIP3 H179763 5.982 10.404 14.906 0.8193 0.3747 0.9939 36288TIP3 H279764 5.942 10.318 14.788 -1.7793 -0.7663 2.6141 36289TIP3 OH279765 8.239 5.208 14.251 -0.4262 0.4890 -0.2428 36289TIP3 H179766 8.230 5.163 14.167 -1.3484 0.8426 -0.3501 36289TIP3 H279767 8.261 5.139 14.313 1.2782 0.3668 -0.9253 36290TIP3 OH279768 0.955 2.220 3.468 -0.1318 -0.2466 0.4690 36290TIP3 H179769 0.928 2.143 3.417 -1.2645 -0.9607 2.0545 36290TIP3 H279770 1.050 2.212 3.474 -0.0273 -0.3815 -1.1382 36291TIP3 OH279771 1.056 2.203 13.937 -0.2011 -0.8743 -0.0731 36291TIP3 H179772 1.048 2.224 13.844 0.7463 -1.4742 -0.3112 36291TIP3 H279773 1.150 2.193 13.951 -0.3308 -0.7010 0.9730 36292TIP3 OH279774 2.426 4.735 12.224 -0.9153 0.2943 -0.2753 36292TIP3 H179775 2.419 4.713 12.316 1.6721 1.1257 0.2088 36292TIP3 H279776 2.395 4.826 12.219 0.1380 0.6938 0.0630 36293TIP3 OH279777 7.321 4.995 3.198 -0.0642 -0.6917 0.0007 36293TIP3 H179778 7.308 4.916 3.146 2.0193 -1.3879 0.4165 36293TIP3 H279779 7.234 5.032 3.209 -0.8485 -1.7516 -2.0325 36294TIP3 OH279780 4.937 0.576 13.873 -0.3005 0.1617 -0.0265 36294TIP3 H179781 4.886 0.533 13.942 -1.1611 0.8280 -0.2317 36294TIP3 H279782 4.917 0.669 13.883 0.6258 0.3957 -0.3281 36295TIP3 OH279783 8.807 9.786 14.367 -0.8787 -0.3259 -0.3084 36295TIP3 H179784 8.828 9.718 14.302 -0.8528 -0.2988 -0.3277 36295TIP3 H279785 8.877 9.779 14.432 0.0065 0.7209 -1.1059 36296TIP3 OH279786 0.413 12.012 11.172 0.0856 0.0606 0.2887 36296TIP3 H179787 0.475 12.063 11.121 1.6563 -0.0446 1.9871 36296TIP3 H279788 0.327 12.036 11.137 0.9866 1.1614 -1.2929 36297TIP3 OH279789 7.825 4.358 0.030 0.1052 -0.4995 -0.0405 36297TIP3 H179790 7.894 4.417 0.062 1.8420 -2.7603 0.6019 36297TIP3 H279791 7.758 4.361 0.098 -1.1063 2.6119 -1.1985 36298TIP3 OH279792 5.804 8.088 12.774 0.3658 0.2543 -0.1087 36298TIP3 H179793 5.879 8.038 12.743 -0.1253 -1.2478 1.0189 36298TIP3 H279794 5.731 8.026 12.770 0.3777 -0.3870 4.7062 36299TIP3 OH279795 2.067 11.966 11.057 -0.0629 0.1339 0.4943 36299TIP3 H179796 2.096 11.967 10.966 0.0171 -0.5681 0.5063 36299TIP3 H279797 2.145 11.988 11.108 -0.2490 1.1306 0.3669 36300TIP3 OH279798 5.118 3.187 4.888 -0.3659 0.5547 0.0736 36300TIP3 H179799 5.151 3.233 4.965 -1.4793 -0.4933 1.2162 36300TIP3 H279800 5.040 3.142 4.919 1.2990 -3.1541 -0.6255 36301TIP3 OH279801 0.177 11.032 2.383 -0.1010 -0.3331 -0.1471 36301TIP3 H179802 0.141 10.952 2.343 0.2426 0.1869 -1.5201 36301TIP3 H279803 0.118 11.049 2.457 -1.3135 -0.7891 -0.9803 36302TIP3 OH279804 0.947 12.086 12.987 0.4318 -0.7313 0.5434 36302TIP3 H179805 1.002 0.016 12.930 -1.4258 1.2514 0.4683 36302TIP3 H279806 0.995 12.083 13.070 2.4994 -2.4862 -0.6160 36303TIP3 OH279807 5.893 8.262 15.422 -0.0198 -0.2829 0.1303 36303TIP3 H179808 5.811 8.280 15.375 0.5576 -0.2925 -0.9206 36303TIP3 H279809 5.869 8.197 0.027 -0.8264 -0.4116 -0.2742 36304TIP3 OH279810 7.117 5.147 1.383 0.5045 0.0680 0.2952 36304TIP3 H179811 7.086 5.088 1.452 -0.4233 -1.4555 -1.3408 36304TIP3 H279812 7.042 5.203 1.365 -0.3091 -1.4733 -1.4223 36305TIP3 OH279813 1.670 0.716 10.771 -0.0499 -0.1593 0.6083 36305TIP3 H179814 1.580 0.703 10.800 0.0419 -2.1461 0.1340 36305TIP3 H279815 1.664 0.790 10.710 -1.7223 -1.3283 -0.7903 36306TIP3 OH279816 9.494 8.316 15.285 -0.0915 -0.6045 -0.0136 36306TIP3 H179817 9.399 8.307 15.280 -0.3528 -0.2089 2.6645 36306TIP3 H279818 9.522 8.324 15.194 -2.5646 -1.1375 -0.9042 36307TIP3 OH279819 3.093 9.085 3.966 -0.3542 0.3974 0.0503 36307TIP3 H179820 3.018 9.128 4.007 -1.0724 0.1389 -0.9414 36307TIP3 H279821 3.158 9.076 4.036 -0.9249 1.3775 0.7189 36308TIP3 OH279822 5.330 8.010 13.481 -0.2496 0.1293 0.3194 36308TIP3 H179823 5.292 8.097 13.472 -0.9839 -0.1221 0.8610 36308TIP3 H279824 5.387 8.016 13.558 0.7299 0.4761 -0.4252 36309TIP3 OH279825 10.149 6.298 1.067 -0.6828 -0.6098 -0.0123 36309TIP3 H179826 10.090 6.332 1.000 0.1508 -0.0894 -0.5026 36309TIP3 H279827 10.177 6.375 1.116 -0.0314 -0.7794 -0.1076 36310TIP3 OH279828 2.471 9.980 2.850 -0.6514 0.0468 0.0894 36310TIP3 H179829 2.458 9.891 2.818 0.7593 0.2413 -1.1303 36310TIP3 H279830 2.401 9.993 2.914 -0.0356 -2.4495 1.3999 36311TIP3 OH279831 7.556 8.576 13.886 -0.2821 0.4342 -0.1247 36311TIP3 H179832 7.510 8.604 13.806 0.4646 -0.9443 -1.0864 36311TIP3 H279833 7.642 8.619 13.880 0.0368 -0.2302 -0.4530 36312TIP3 OH279834 4.964 1.125 2.670 0.4688 -0.2443 -0.4935 36312TIP3 H179835 5.018 1.057 2.709 0.5642 0.6439 1.0356 36312TIP3 H279836 5.010 1.207 2.690 -0.1604 0.3467 -1.3687 36313TIP3 OH279837 0.895 3.135 14.633 -0.3348 -0.2246 0.4514 36313TIP3 H179838 0.910 3.225 14.604 1.5936 -0.2132 1.3218 36313TIP3 H279839 0.829 3.101 14.572 -2.1743 2.1687 0.9328 36314TIP3 OH279840 1.316 12.029 1.582 0.3033 0.7665 0.4213 36314TIP3 H179841 1.313 12.099 1.648 1.1044 0.2518 1.0184 36314TIP3 H279842 1.406 12.029 1.550 0.4666 -0.3423 0.8298 36315TIP3 OH279843 6.269 9.210 1.142 0.0542 0.2465 -0.0180 36315TIP3 H179844 6.332 9.263 1.094 0.9413 0.3483 1.2067 36315TIP3 H279845 6.203 9.186 1.077 0.7888 1.0281 -1.0844 36316TIP3 OH279846 2.536 0.194 12.233 -0.8401 0.8702 -0.4407 36316TIP3 H179847 2.625 0.175 12.206 -0.7071 1.0219 -0.1161 36316TIP3 H279848 2.495 0.108 12.246 -0.6048 0.8003 -0.1504 36317TIP3 OH279849 10.871 3.064 0.049 -0.5654 0.3379 0.3099 36317TIP3 H179850 10.827 3.080 0.132 1.0953 0.6257 1.1622 36317TIP3 H279851 10.910 2.977 0.059 0.1729 0.6390 0.0741 36318TIP3 OH279852 6.473 11.826 11.073 0.1165 0.2111 -0.0984 36318TIP3 H179853 6.542 11.891 11.062 0.6389 -0.2224 0.5826 36318TIP3 H279854 6.504 11.750 11.023 -0.5509 0.5162 -1.0002 36319TIP3 OH279855 6.506 11.956 11.707 -0.0051 0.6730 -0.0209 36319TIP3 H179856 6.512 11.919 11.619 0.3091 -0.3750 0.4319 36319TIP3 H279857 6.548 12.042 11.699 1.1444 0.0862 -0.6257 36320TIP3 OH279858 5.707 5.048 13.744 0.4703 0.0663 -0.3971 36320TIP3 H179859 5.778 5.107 13.717 0.3025 -0.2224 -1.4890 36320TIP3 H279860 5.632 5.105 13.758 0.2166 0.0894 -1.7747 36321TIP3 OH279861 0.812 11.115 13.430 -0.1602 -0.5098 0.0920 36321TIP3 H179862 0.885 11.177 13.432 -1.1417 0.8268 -2.2058 36321TIP3 H279863 0.850 11.035 13.393 0.4439 -0.3035 0.2481 36322TIP3 OH279864 11.047 4.501 3.978 -0.0535 -0.1455 0.0065 36322TIP3 H179865 11.123 4.500 3.920 0.1054 0.4978 0.1923 36322TIP3 H279866 11.081 4.473 4.063 -0.5733 -2.5561 -0.5096 36323TIP3 OH279867 3.517 5.712 14.425 0.2054 1.2195 0.2665 36323TIP3 H179868 3.582 5.646 14.448 -0.1812 0.1689 -1.4404 36323TIP3 H279869 3.546 5.792 14.470 1.1568 0.1116 1.6882 36324TIP3 OH279870 9.082 9.529 2.356 0.1000 0.6264 0.3415 36324TIP3 H179871 9.011 9.572 2.309 0.8646 2.4583 0.7718 36324TIP3 H279872 9.143 9.502 2.288 -1.5109 -2.1131 -0.1519 36325TIP3 OH279873 10.011 8.247 2.681 -0.2954 0.6115 -0.1837 36325TIP3 H179874 10.030 8.238 2.774 -0.2348 1.9296 -0.0442 36325TIP3 H279875 10.098 8.256 2.640 -0.2827 -0.6090 -0.4667 36326TIP3 OH279876 7.181 2.257 12.422 -0.4640 -0.4158 0.3298 36326TIP3 H179877 7.230 2.187 12.379 1.0448 -1.2339 3.1624 36326TIP3 H279878 7.162 2.224 12.509 1.0440 2.9037 2.1039 36327TIP3 OH279879 10.677 8.653 4.027 0.5420 0.1980 -0.2443 36327TIP3 H179880 10.619 8.686 3.959 0.2817 -0.9599 -0.6110 36327TIP3 H279881 10.624 8.588 4.074 0.9960 0.3580 0.5127 36328TIP3 OH279882 3.721 4.234 4.499 0.1993 0.1649 -0.1119 36328TIP3 H179883 3.743 4.302 4.564 0.9640 -0.6412 0.4931 36328TIP3 H279884 3.645 4.189 4.537 -1.6385 1.9275 -1.4586 36329TIP3 OH279885 1.058 7.307 1.165 0.2957 -0.2040 0.0943 36329TIP3 H179886 1.112 7.272 1.236 0.1189 -2.0051 -0.6035 36329TIP3 H279887 1.087 7.398 1.155 0.3764 0.0741 2.3912 36330TIP3 OH279888 7.597 11.398 13.415 0.0466 -0.3864 -0.5196 36330TIP3 H179889 7.545 11.318 13.409 -2.9936 1.3792 0.1658 36330TIP3 H279890 7.599 11.418 13.509 -0.3291 0.9945 -0.7883 36331TIP3 OH279891 11.211 1.980 11.795 -0.1048 0.1174 0.4117 36331TIP3 H179892 11.232 1.985 11.888 -0.1422 3.2000 0.3644 36331TIP3 H279893 11.285 1.934 11.756 -0.0290 -1.1066 1.9277 36332TIP3 OH279894 9.459 3.469 12.014 -0.1272 -0.2670 0.0205 36332TIP3 H179895 9.506 3.492 12.094 -0.0618 -0.1841 -0.0424 36332TIP3 H279896 9.429 3.379 12.029 -0.3033 -0.1753 0.2244 36333TIP3 OH279897 6.584 9.533 14.243 0.6114 -0.2962 0.1184 36333TIP3 H179898 6.679 9.519 14.243 0.8413 1.0262 0.6237 36333TIP3 H279899 6.567 9.579 14.326 -0.5464 -0.9362 0.2587 36334TIP3 OH279900 0.618 7.830 14.412 -0.2307 0.0310 0.1513 36334TIP3 H179901 0.526 7.815 14.391 -0.1540 0.2225 -0.3186 36334TIP3 H279902 0.663 7.831 14.328 0.0582 0.8957 0.3051 36335TIP3 OH279903 0.673 9.998 12.557 -0.3390 0.6446 0.1668 36335TIP3 H179904 0.591 9.997 12.606 -0.5104 -2.3072 -0.0321 36335TIP3 H279905 0.730 9.937 12.604 0.9862 1.0120 -0.9053 36336TIP3 OH279906 8.174 4.823 15.431 0.0954 0.3875 -0.0104 36336TIP3 H179907 8.081 4.808 15.448 0.0360 -1.1608 -1.4616 36336TIP3 H279908 8.207 4.866 0.050 -1.8884 1.1840 0.4239 36337TIP3 OH279909 0.663 6.306 14.599 0.4833 -0.0209 0.2076 36337TIP3 H179910 0.618 6.385 14.629 0.8368 0.8424 -1.3999 36337TIP3 H279911 0.753 6.316 14.632 0.9312 1.0356 -1.2160 36338TIP3 OH279912 10.920 1.404 5.274 0.4734 0.0725 -0.2927 36338TIP3 H179913 10.913 1.420 5.367 0.5015 0.5348 -0.3719 36338TIP3 H279914 10.990 1.339 5.266 -0.4914 -1.0544 0.1179 36339TIP3 OH279915 1.133 7.304 14.418 -0.4099 -0.1859 0.7256 36339TIP3 H179916 1.219 7.344 14.432 0.1502 -1.0273 -0.1003 36339TIP3 H279917 1.105 7.276 14.505 0.8938 -1.3007 0.8389 36340TIP3 OH279918 5.858 0.386 1.002 -0.0461 0.2837 0.4167 36340TIP3 H179919 5.915 0.362 0.929 -0.1465 -1.2879 0.8108 36340TIP3 H279920 5.812 0.305 1.024 1.7197 -0.0246 3.7383 36341TIP3 OH279921 1.926 8.502 12.498 0.4473 -0.1049 0.3546 36341TIP3 H179922 1.978 8.426 12.470 2.2993 1.7964 -1.7842 36341TIP3 H279923 1.931 8.501 12.593 3.4172 -0.7541 0.2855 36342TIP3 OH279924 5.955 4.762 1.330 0.3021 0.1579 -0.3779 36342TIP3 H179925 6.004 4.777 1.249 1.7275 -1.2949 0.1498 36342TIP3 H279926 5.916 4.847 1.351 1.8027 1.1443 -1.3652 36343TIP3 OH279927 0.939 2.855 0.593 -0.3873 -0.4042 0.5069 36343TIP3 H179928 0.851 2.890 0.611 -0.9594 0.2179 -2.9087 36343TIP3 H279929 0.983 2.924 0.545 1.3721 -1.4272 0.5610 36344TIP3 OH279930 12.017 11.011 12.581 0.3069 0.1304 -0.0621 36344TIP3 H179931 11.925 11.033 12.596 0.0710 -1.3153 0.8501 36344TIP3 H279932 12.032 10.933 12.635 2.3911 1.0222 0.7500 36345TIP3 OH279933 6.613 3.876 13.242 0.1554 -0.3807 -0.4713 36345TIP3 H179934 6.692 3.836 13.278 2.0127 1.0921 -2.6314 36345TIP3 H279935 6.542 3.816 13.267 2.0299 -2.2174 0.8106 36346TIP3 OH279936 6.268 2.045 13.789 0.1463 -0.3288 0.1131 36346TIP3 H179937 6.349 2.064 13.836 -0.2425 0.1268 0.6235 36346TIP3 H279938 6.295 2.024 13.700 1.0064 -2.3926 0.8016 36347TIP3 OH279939 0.481 10.187 3.669 -0.0433 -0.6648 -0.0681 36347TIP3 H179940 0.414 10.249 3.697 0.1166 -0.3562 -0.3688 36347TIP3 H279941 0.496 10.131 3.746 0.1983 0.0071 0.3831 36348TIP3 OH279942 1.980 0.655 10.664 -0.1425 0.4241 -0.2268 36348TIP3 H179943 2.067 0.669 10.700 -1.2914 0.2243 2.9070 36348TIP3 H279944 1.937 0.740 10.671 -0.5313 0.2980 -0.9087 36349TIP3 OH279945 5.315 5.517 13.810 -0.1960 0.4048 -0.4735 36349TIP3 H179946 5.235 5.518 13.758 -0.1419 2.2051 -0.5820 36349TIP3 H279947 5.381 5.560 13.755 1.0736 -1.6006 -0.6491 36350TIP3 OH279948 1.193 1.654 10.916 0.5114 0.2867 0.3396 36350TIP3 H179949 1.150 1.698 10.843 1.7126 1.1581 0.1206 36350TIP3 H279950 1.152 1.691 10.994 -0.4784 -0.3307 0.1292 36351TIP3 OH279951 11.987 2.991 15.000 0.1574 -0.1452 0.3851 36351TIP3 H179952 11.939 2.919 15.041 -0.5777 -0.1057 -0.3699 36351TIP3 H279953 12.072 2.954 14.977 -0.1627 -0.7400 0.1293 36352TIP3 OH279954 10.538 0.944 3.595 0.2943 0.0835 0.4815 36352TIP3 H179955 10.599 0.986 3.534 1.3908 -0.8939 0.8905 36352TIP3 H279956 10.538 0.852 3.570 0.0118 -0.1601 1.3556 36353TIP3 OH279957 2.806 11.717 5.990 0.3475 -0.4564 0.2194 36353TIP3 H179958 2.724 11.746 5.951 1.4042 1.4588 -0.7316 36353TIP3 H279959 2.814 11.769 6.070 -0.0014 -1.6525 1.0602 36354TIP3 OH279960 1.949 0.600 6.321 0.0216 0.5385 -0.3191 36354TIP3 H179961 1.957 0.561 6.409 -0.0374 -0.7100 -0.8466 36354TIP3 H279962 1.953 0.694 6.337 -0.8874 0.3758 1.1268 36355TIP3 OH279963 0.130 6.931 3.545 0.1502 0.2098 0.4123 36355TIP3 H179964 0.098 6.957 3.459 1.7452 1.6567 0.2011 36355TIP3 H279965 0.209 6.983 3.558 -0.3771 0.4875 3.0236 36356TIP3 OH279966 6.993 11.234 3.102 0.2620 -0.3367 0.1548 36356TIP3 H179967 7.012 11.290 3.177 0.1202 -0.7326 0.4937 36356TIP3 H279968 6.938 11.164 3.138 0.8476 -0.9701 -0.1534 36357TIP3 OH279969 7.704 10.628 1.966 0.3291 -0.5472 -0.6538 36357TIP3 H179970 7.743 10.715 1.963 0.5517 -0.5902 0.4113 36357TIP3 H279971 7.711 10.602 2.058 0.7280 -1.8879 -1.0290 36358TIP3 OH279972 0.266 10.583 11.187 0.7075 0.4680 -0.0963 36358TIP3 H179973 0.333 10.620 11.245 1.6094 -0.0637 -0.7768 36358TIP3 H279974 0.278 10.488 11.195 -0.4406 0.3500 0.3153 36359TIP3 OH279975 0.569 10.764 12.679 -0.3090 0.3618 0.5417 36359TIP3 H179976 0.581 10.736 12.770 0.3528 0.8206 0.6072 36359TIP3 H279977 0.656 10.754 12.640 -0.5144 0.4896 0.0492 36360TIP3 OH279978 0.246 8.666 10.724 -0.6911 0.1119 0.3152 36360TIP3 H179979 0.311 8.597 10.711 -0.7655 0.2165 -0.7180 36360TIP3 H279980 0.295 8.739 10.762 -0.0084 0.4956 -1.2526 36361TIP3 OH279981 4.832 8.481 10.023 -0.3504 0.2533 -0.1823 36361TIP3 H179982 4.884 8.414 9.978 0.4908 0.0529 1.0220 36361TIP3 H279983 4.799 8.537 9.953 0.2855 -0.4736 -1.0923 36362TIP3 OH279984 2.894 8.627 1.859 0.0785 -0.1857 -1.1986 36362TIP3 H179985 2.834 8.563 1.819 0.3948 0.5813 -3.0064 36362TIP3 H279986 2.841 8.707 1.868 0.1257 -0.2380 -0.4413 36363TIP3 OH279987 3.355 0.723 10.344 -0.3477 -0.1540 0.5899 36363TIP3 H179988 3.294 0.796 10.342 0.1042 0.2153 0.2127 36363TIP3 H279989 3.441 0.763 10.361 0.1257 -0.4302 -0.9568 36364TIP3 OH279990 3.157 4.589 4.444 -0.6474 0.5983 0.6547 36364TIP3 H179991 3.189 4.676 4.422 2.3148 -0.9510 -1.9983 36364TIP3 H279992 3.082 4.576 4.387 -0.8875 1.2563 0.8118 36365TIP3 OH279993 3.014 2.620 5.055 0.1291 -0.7628 0.1509 36365TIP3 H179994 2.936 2.651 5.009 1.5151 0.1610 -1.7203 36365TIP3 H279995 2.988 2.620 5.147 -2.5304 -1.9740 -0.4803 36366TIP3 OH279996 10.194 6.531 4.325 0.1908 0.4678 0.7391 36366TIP3 H179997 10.121 6.544 4.264 0.4324 -1.1220 0.0696 36366TIP3 H279998 10.270 6.564 4.278 0.7562 -2.6847 -0.8438 36367TIP3 OH279999 3.770 4.736 14.908 -0.1757 -0.0048 0.9608 36367TIP3 H180000 3.718 4.656 14.919 0.7284 -0.4952 1.7959 36367TIP3 H280001 3.811 4.750 14.993 0.6225 0.6938 0.4804 36368TIP3 OH280002 10.161 10.885 4.621 -0.2678 -0.0319 -0.6207 36368TIP3 H180003 10.239 10.862 4.570 -0.0616 -1.4248 0.2918 36368TIP3 H280004 10.102 10.811 4.608 -1.6115 1.1580 -1.5758 36369TIP3 OH280005 8.516 6.097 11.474 -0.9157 -0.3201 0.2770 36369TIP3 H180006 8.605 6.094 11.437 -1.2217 3.5355 -1.1867 36369TIP3 H280007 8.466 6.036 11.420 0.3955 -1.0508 -0.1746 36370TIP3 OH280008 7.734 11.382 5.540 0.5738 -0.1815 0.1645 36370TIP3 H180009 7.823 11.375 5.506 -0.1315 0.9713 -2.1216 36370TIP3 H280010 7.698 11.294 5.531 1.3852 -0.6046 0.8971 36371TIP3 OH280011 10.969 11.056 12.740 -0.5402 -0.4938 0.0660 36371TIP3 H180012 11.051 11.011 12.760 -0.2113 -0.3092 -0.8151 36371TIP3 H280013 10.917 11.048 12.820 -0.5088 -2.4787 -0.0645 36372TIP3 OH280014 10.444 4.139 10.813 0.2936 0.0093 -0.3370 36372TIP3 H180015 10.480 4.163 10.728 0.6878 -0.0692 -0.1927 36372TIP3 H280016 10.458 4.044 10.819 2.2727 0.3174 0.7368 36373TIP3 OH280017 2.748 7.945 11.372 -0.0075 -1.0460 0.3203 36373TIP3 H180018 2.786 7.862 11.399 -0.8256 -0.9776 1.8479 36373TIP3 H280019 2.764 7.951 11.278 -0.0553 -2.9906 0.1606 36374TIP3 OH280020 2.145 0.836 14.847 -0.5708 -0.6135 0.3375 36374TIP3 H180021 2.199 0.790 14.782 0.3967 1.6218 -0.5257 36374TIP3 H280022 2.207 0.876 14.907 -1.1457 2.1267 -0.7456 36375TIP3 OH280023 8.337 6.249 10.476 -0.0536 0.0772 -0.2341 36375TIP3 H180024 8.341 6.195 10.556 -1.0212 0.8384 0.3543 36375TIP3 H280025 8.335 6.186 10.405 0.1520 -0.6335 0.3732 36376TIP3 OH280026 1.207 3.040 2.626 -0.2201 0.1388 0.1170 36376TIP3 H180027 1.298 3.022 2.649 -0.3995 -0.1803 0.5958 36376TIP3 H280028 1.212 3.087 2.543 0.2798 -2.5459 -1.5179 36377TIP3 OH280029 10.420 11.661 0.351 0.4136 -0.2761 -0.5746 36377TIP3 H180030 10.487 11.680 0.285 -0.7025 -0.1762 -1.7029 36377TIP3 H280031 10.376 11.582 0.319 0.2198 -0.5519 0.3454 36378TIP3 OH280032 1.416 12.058 2.168 0.0854 -0.2958 -0.4514 36378TIP3 H180033 1.508 12.029 2.169 0.2626 0.2207 -1.2599 36378TIP3 H280034 1.377 12.010 2.095 0.0628 0.5375 -0.9891 36379TIP3 OH280035 1.745 1.462 13.890 0.2727 0.0770 -0.0504 36379TIP3 H180036 1.762 1.469 13.796 -0.9986 -0.2896 -0.3313 36379TIP3 H280037 1.767 1.549 13.925 0.2827 0.3729 -0.7725 36380TIP3 OH280038 2.194 8.919 12.801 -0.1058 -0.5691 0.3470 36380TIP3 H180039 2.186 8.983 12.871 -1.9518 -0.3429 -0.0358 36380TIP3 H280040 2.163 8.837 12.840 0.2003 -0.7529 0.2075 36381TIP3 OH280041 0.939 2.518 2.872 -0.2447 0.3836 -0.1263 36381TIP3 H180042 0.896 2.582 2.928 -0.0748 1.2210 -0.9289 36381TIP3 H280043 0.882 2.510 2.795 -0.2665 -0.4355 -0.0398 36382TIP3 OH280044 0.460 4.560 14.078 -0.0718 0.7585 0.3013 36382TIP3 H180045 0.541 4.609 14.065 -0.1483 0.5899 -0.8619 36382TIP3 H280046 0.415 4.565 13.994 0.7472 -2.7714 -0.5190 36383TIP3 OH280047 9.287 5.372 14.862 -0.6180 -0.3981 0.2602 36383TIP3 H180048 9.250 5.285 14.876 0.6364 -0.7470 1.6387 36383TIP3 H280049 9.311 5.373 14.770 -1.2566 -1.2583 0.0721 36384TIP3 OH280050 0.458 1.434 14.079 -0.0697 -0.1951 0.1143 36384TIP3 H180051 0.523 1.487 14.125 -0.7011 0.0963 0.6898 36384TIP3 H280052 0.448 1.356 14.133 -1.1652 0.3657 0.7534 36385TIP3 OH280053 10.327 2.478 2.703 -0.2775 0.0173 0.5104 36385TIP3 H180054 10.316 2.490 2.608 -0.9567 -0.5643 0.5067 36385TIP3 H280055 10.403 2.421 2.711 -0.3715 -0.1390 0.3035 36386TIP3 OH280056 9.281 5.328 11.567 -0.4248 0.2574 0.2328 36386TIP3 H180057 9.204 5.303 11.617 -0.4562 -0.3659 -0.1245 36386TIP3 H280058 9.246 5.363 11.485 -0.3600 0.9451 0.4876 36387TIP3 OH280059 10.601 9.537 11.991 -0.4013 0.4215 0.2940 36387TIP3 H180060 10.571 9.523 12.081 -3.1411 -0.7710 -0.6862 36387TIP3 H280061 10.527 9.579 11.947 1.1865 1.7862 -1.2535 36388TIP3 OH280062 1.897 11.338 15.040 -0.2474 -0.4098 -0.4157 36388TIP3 H180063 1.953 11.383 14.976 0.0910 -1.0313 -0.5649 36388TIP3 H280064 1.958 11.287 15.093 -0.4407 0.6738 0.9025 36389TIP3 OH280065 8.431 4.654 1.526 0.4260 -0.6328 0.0369 36389TIP3 H180066 8.516 4.678 1.563 0.8593 -0.8288 -0.8059 36389TIP3 H280067 8.434 4.685 1.435 -0.5999 -0.2009 0.1354 36390TIP3 OH280068 4.301 11.109 12.633 0.7976 0.5433 0.3925 36390TIP3 H180069 4.265 11.177 12.575 0.2067 -0.1939 -0.1192 36390TIP3 H280070 4.258 11.125 12.717 -1.1955 -0.6397 -0.3361 36391TIP3 OH280071 11.286 8.339 12.877 0.1397 0.2054 0.5085 36391TIP3 H180072 11.347 8.266 12.884 -0.0035 0.1218 0.8772 36391TIP3 H280073 11.200 8.298 12.874 0.0128 0.3850 1.3982 36392TIP3 OH280074 10.052 4.917 15.037 -0.2169 0.3137 0.3982 36392TIP3 H180075 10.079 4.976 14.967 -1.2646 -0.2043 -0.4709 36392TIP3 H280076 10.065 4.829 15.001 -1.4256 0.0439 0.5724 36393TIP3 OH280077 3.492 9.097 5.362 0.1117 0.1021 0.8133 36393TIP3 H180078 3.548 9.109 5.439 2.4866 -0.9502 -0.6509 36393TIP3 H280079 3.550 9.063 5.294 -2.0681 0.1686 -1.2347 36394TIP3 OH280080 5.552 6.665 15.404 0.0325 -0.5655 0.1971 36394TIP3 H180081 5.597 6.641 15.323 1.2175 1.3523 0.2277 36394TIP3 H280082 5.470 6.615 15.402 -0.5021 0.2522 -2.7568 36395TIP3 OH280083 9.476 6.497 10.194 -0.2912 0.8660 0.1664 36395TIP3 H180084 9.541 6.497 10.123 -2.3368 2.1351 -1.8280 36395TIP3 H280085 9.423 6.419 10.178 0.2145 0.2590 1.3240 36396TIP3 OH280086 0.050 8.260 3.085 -0.0401 -0.1231 -0.0309 36396TIP3 H180087 0.038 8.188 3.023 1.8048 -0.4839 -0.0344 36396TIP3 H280088 12.123 8.234 3.162 -2.1196 0.1880 -1.2270 36397TIP3 OH280089 7.245 0.744 3.758 -0.3235 0.4476 0.1951 36397TIP3 H180090 7.180 0.675 3.753 -0.0077 0.1660 -0.0599 36397TIP3 H280091 7.325 0.705 3.721 -0.3492 1.1806 -0.6800 36398TIP3 OH280092 7.771 1.036 10.328 -0.3155 0.3368 -0.3088 36398TIP3 H180093 7.677 1.040 10.311 -0.2347 1.0427 -0.5803 36398TIP3 H280094 7.782 0.954 10.377 -0.7209 -1.0611 -2.4599 36399TIP3 OH280095 2.752 12.007 0.149 0.0858 0.3989 -0.1577 36399TIP3 H180096 2.811 12.040 0.218 1.9219 0.6837 -1.7678 36399TIP3 H280097 2.711 12.086 0.114 -0.3034 0.3265 0.1333 36400TIP3 OH280098 8.004 11.385 15.193 -0.1910 -0.2356 -0.1898 36400TIP3 H180099 8.041 11.345 15.272 0.7888 -0.9113 -0.9698 36400TIP3 H280100 8.010 11.316 15.127 -0.3158 0.5617 -1.0401 36401TIP3 OH280101 2.330 1.422 0.045 -0.4490 0.0892 0.0437 36401TIP3 H180102 2.344 1.516 0.031 -0.4322 0.1826 0.6550 36401TIP3 H280103 2.413 1.390 0.080 0.1977 -0.5430 -1.9454 36402TIP3 OH280104 0.843 9.696 11.143 -0.5063 0.3060 0.1177 36402TIP3 H180105 0.823 9.623 11.202 3.3228 -2.2832 -1.3847 36402TIP3 H280106 0.886 9.760 11.199 0.2991 -0.7326 0.7223 36403TIP3 OH280107 2.477 9.896 4.315 0.1301 -0.5835 0.4152 36403TIP3 H180108 2.455 9.825 4.255 2.8457 -0.2685 -1.1179 36403TIP3 H280109 2.572 9.890 4.326 0.0380 0.8995 2.7957 36404TIP3 OH280110 5.377 0.703 14.507 0.4472 0.2626 0.4688 36404TIP3 H180111 5.301 0.655 14.538 -0.2786 1.5062 0.6497 36404TIP3 H280112 5.421 0.732 14.587 0.4083 0.6362 0.3533 36405TIP3 OH280113 2.962 5.086 0.451 -0.0734 -0.4289 -0.1540 36405TIP3 H180114 2.922 5.075 0.365 -1.2231 0.5154 0.2320 36405TIP3 H280115 2.950 5.001 0.494 0.4756 -0.8940 -0.8818 36406TIP3 OH280116 6.849 8.644 9.262 0.3519 -0.0683 0.4047 36406TIP3 H180117 6.914 8.574 9.268 0.5856 -0.0223 -1.1070 36406TIP3 H280118 6.899 8.720 9.234 -0.2064 0.2128 0.1637 36407TIP3 OH280119 1.930 6.241 13.070 -0.1187 -0.5063 -0.1854 36407TIP3 H180120 1.994 6.194 13.017 -0.8647 0.1704 -1.7652 36407TIP3 H280121 1.958 6.227 13.160 3.2616 1.1897 -0.8123 36408TIP3 OH280122 5.078 7.851 5.033 0.3494 -0.0362 0.3545 36408TIP3 H180123 5.125 7.895 5.104 2.0828 0.5719 -1.1092 36408TIP3 H280124 5.080 7.913 4.961 0.1013 -1.2950 -0.7652 36409TIP3 OH280125 6.671 5.515 12.368 0.0411 -0.3330 -0.0208 36409TIP3 H180126 6.601 5.459 12.337 -0.6186 0.7716 -0.5948 36409TIP3 H280127 6.630 5.601 12.378 0.9272 -0.0261 1.2017 36410TIP3 OH280128 2.417 0.429 10.988 0.2247 0.4616 0.3392 36410TIP3 H180129 2.461 0.346 11.004 -0.0385 0.4208 0.9006 36410TIP3 H280130 2.380 0.453 11.073 0.1445 1.0646 0.1410 36411TIP3 OH280131 0.624 10.957 6.334 0.0167 0.1815 -0.5107 36411TIP3 H180132 0.619 10.968 6.239 1.4789 -0.2035 -0.6469 36411TIP3 H280133 0.663 10.871 6.346 3.8182 1.8439 0.3456 36412TIP3 OH280134 7.732 4.022 10.231 -0.6642 -0.0497 -0.2286 36412TIP3 H180135 7.669 3.965 10.187 -0.5081 -0.5410 0.1804 36412TIP3 H280136 7.688 4.049 10.311 -0.3927 -0.3215 0.0126 36413TIP3 OH280137 1.513 3.539 15.377 -0.6709 -0.2690 0.3533 36413TIP3 H180138 1.428 3.544 15.422 -1.2748 1.0552 -0.8662 36413TIP3 H280139 1.522 3.447 15.353 -0.7998 -0.8187 2.2429 36414TIP3 OH280140 8.245 7.496 10.526 -0.2522 -0.4264 0.1012 36414TIP3 H180141 8.297 7.499 10.446 0.0925 -1.3685 0.2751 36414TIP3 H280142 8.161 7.460 10.498 -0.0358 -1.0198 0.2069 36415TIP3 OH280143 4.512 11.145 0.488 0.5538 0.0205 0.0115 36415TIP3 H180144 4.508 11.116 0.397 3.8324 -0.4616 -0.0861 36415TIP3 H280145 4.421 11.162 0.512 -0.5508 -1.2957 -2.8630 36416TIP3 OH280146 11.881 1.178 4.978 0.2629 -0.6352 -0.0132 36416TIP3 H180147 11.895 1.266 4.945 -0.0837 -0.5333 0.1025 36416TIP3 H280148 11.909 1.181 5.069 1.6087 -1.0246 -0.3999 36417TIP3 OH280149 0.229 9.463 11.266 -0.3186 -0.2021 -0.0686 36417TIP3 H180150 0.310 9.503 11.234 0.0146 -0.8933 -0.1225 36417TIP3 H280151 0.179 9.444 11.187 -0.1241 -0.6145 -0.0939 36418TIP3 OH280152 7.864 10.120 12.872 0.4874 0.0744 0.0703 36418TIP3 H180153 7.948 10.109 12.829 0.5430 -0.0340 0.2087 36418TIP3 H280154 7.872 10.074 12.956 -0.1852 -1.1754 -0.5199 36419TIP3 OH280155 6.482 0.133 11.849 -0.2112 0.2548 0.4806 36419TIP3 H180156 6.497 0.138 11.755 0.8785 0.8391 0.6641 36419TIP3 H280157 6.403 0.184 11.864 0.7282 1.8967 0.1070 36420TIP3 OH280158 3.012 0.651 13.929 0.1524 -0.1436 0.7492 36420TIP3 H180159 2.977 0.740 13.915 1.2957 0.1129 -0.6392 36420TIP3 H280160 3.101 0.654 13.894 0.3367 -1.7636 1.0061 36421TIP3 OH280161 9.621 5.275 11.619 0.3902 0.0812 -0.0191 36421TIP3 H180162 9.677 5.335 11.570 1.9266 -0.9602 0.3749 36421TIP3 H280163 9.625 5.306 11.709 -0.3347 0.4599 -0.1045 36422TIP3 OH280164 4.933 1.934 10.819 0.1418 -0.2057 -0.2367 36422TIP3 H180165 4.913 1.845 10.791 -1.1792 -0.2236 0.6495 36422TIP3 H280166 4.849 1.968 10.850 0.9945 0.6977 1.1765 36423TIP3 OH280167 4.003 3.536 13.098 0.2933 0.1004 0.0590 36423TIP3 H180168 4.027 3.464 13.157 -0.2550 -0.0406 0.1108 36423TIP3 H280169 3.995 3.495 13.012 -0.8591 -0.0718 0.2329 36424TIP3 OH280170 6.228 6.030 13.657 -0.3781 -0.2071 0.5809 36424TIP3 H180171 6.276 5.988 13.585 -0.1780 -0.8315 1.0653 36424TIP3 H280172 6.270 5.997 13.736 0.4320 1.6953 0.9946 36425TIP3 OH280173 12.089 3.280 4.278 0.6376 -0.5095 0.2108 36425TIP3 H180174 11.998 3.262 4.251 1.5119 -2.0514 -2.0711 36425TIP3 H280175 0.008 3.310 4.197 2.9098 -2.9819 0.3839 36426TIP3 OH280176 7.905 2.652 4.662 -0.1370 0.0097 -0.3816 36426TIP3 H180177 7.858 2.596 4.725 -1.8592 0.8182 -0.8786 36426TIP3 H280178 7.872 2.624 4.577 1.2706 -0.2470 -0.8572 36427TIP3 OH280179 0.233 7.786 10.481 0.1665 -0.0352 0.0071 36427TIP3 H180180 0.165 7.853 10.476 -2.0023 -2.1661 -0.8658 36427TIP3 H280181 0.233 7.759 10.572 -1.7057 -1.4469 -0.3615 36428TIP3 OH280182 12.041 11.499 11.816 -0.4147 -0.5578 -1.2355 36428TIP3 H180183 11.974 11.452 11.867 -0.4919 -1.1167 -1.8431 36428TIP3 H280184 12.123 11.481 11.862 -0.3825 -1.6359 -1.6778 36429TIP3 OH280185 11.756 11.063 10.426 0.5704 0.1070 -0.3666 36429TIP3 H180186 11.842 11.026 10.406 1.2621 1.5551 -0.2126 36429TIP3 H280187 11.776 11.142 10.476 -0.8894 0.1184 0.2195 36430TIP3 OH280188 11.111 1.576 4.294 0.2708 0.1178 -0.4500 36430TIP3 H180189 11.118 1.632 4.372 0.6073 0.1535 -0.5021 36430TIP3 H280190 11.146 1.491 4.322 -0.6348 -0.1944 -0.2518 36431TIP3 OH280191 6.504 5.058 12.920 -0.3479 0.4100 0.2604 36431TIP3 H180192 6.563 5.132 12.910 -0.3147 0.2340 -1.0108 36431TIP3 H280193 6.456 5.076 13.001 0.9250 0.9073 0.9174 36432TIP3 OH280194 11.136 2.774 10.484 0.3833 0.2566 0.1676 36432TIP3 H180195 11.184 2.785 10.566 1.3729 0.5062 -0.4319 36432TIP3 H280196 11.095 2.859 10.468 -1.1495 -0.2433 1.1995 36433TIP3 OH280197 0.921 5.269 5.849 -0.3170 -0.3866 -0.5441 36433TIP3 H180198 0.899 5.275 5.757 0.3242 -1.7615 -0.8149 36433TIP3 H280199 1.016 5.256 5.850 -0.1643 0.6162 0.3667 36434TIP3 OH280200 5.196 9.679 13.663 -0.2282 -0.1722 -0.9819 36434TIP3 H180201 5.245 9.748 13.618 -2.2014 1.4286 -0.7947 36434TIP3 H280202 5.225 9.685 13.754 -0.4251 0.4523 -0.9566 36435TIP3 OH280203 1.071 0.309 5.352 0.0617 -0.4431 -0.6240 36435TIP3 H180204 1.138 0.366 5.316 0.2126 -0.3032 -0.1235 36435TIP3 H280205 0.996 0.321 5.294 -0.7518 2.1152 0.8070 36436TIP3 OH280206 10.657 4.196 11.578 0.2718 -0.1701 -0.0679 36436TIP3 H180207 10.694 4.120 11.532 0.9101 -1.3602 2.2730 36436TIP3 H280208 10.589 4.158 11.634 0.4230 1.0296 0.9531 36437TIP3 OH280209 9.737 7.601 10.938 -0.3283 0.3225 -0.4937 36437TIP3 H180210 9.730 7.505 10.936 0.4517 0.2572 -0.3334 36437TIP3 H280211 9.829 7.618 10.954 -0.5408 1.1087 -0.0584 36438TIP3 OH280212 0.626 4.130 1.144 0.0904 -0.2990 0.3896 36438TIP3 H180213 0.541 4.168 1.169 0.6629 2.0818 -0.9488 36438TIP3 H280214 0.610 4.091 1.058 -0.0579 -1.4968 0.9523 36439TIP3 OH280215 8.455 6.412 13.498 -0.2821 0.2870 -0.3845 36439TIP3 H180216 8.519 6.341 13.497 -0.3705 0.1878 -2.1751 36439TIP3 H280217 8.475 6.464 13.420 -2.7049 -0.0795 -1.3403 36440TIP3 OH280218 2.208 7.284 14.825 0.5603 0.0751 0.2396 36440TIP3 H180219 2.175 7.365 14.862 -1.4157 -0.7979 0.5231 36440TIP3 H280220 2.194 7.219 14.893 1.9364 -0.5624 -0.0479 36441TIP3 OH280221 3.034 9.248 0.851 -1.0516 0.1592 0.4571 36441TIP3 H180222 3.096 9.175 0.855 -0.2752 0.6525 -1.4404 36441TIP3 H280223 3.061 9.306 0.922 2.4499 1.6427 -1.8357 36442TIP3 OH280224 2.789 5.519 11.425 0.1600 0.3407 0.5262 36442TIP3 H180225 2.778 5.613 11.416 -0.3354 0.1746 -0.8061 36442TIP3 H280226 2.866 5.509 11.482 0.1557 1.5344 0.7693 36443TIP3 OH280227 7.674 8.396 12.290 0.2951 0.7777 -0.4685 36443TIP3 H180228 7.740 8.326 12.300 -0.3434 -0.0705 -1.8946 36443TIP3 H280229 7.721 8.476 12.314 1.1528 -0.0758 0.8820 36444TIP3 OH280230 3.584 1.463 5.400 -0.5177 -0.5453 0.4131 36444TIP3 H180231 3.582 1.421 5.486 0.1482 0.2594 0.8368 36444TIP3 H280232 3.564 1.555 5.417 1.0547 -0.0754 -0.0765 36445TIP3 OH280233 7.293 5.407 10.866 -0.0500 -0.4763 0.2431 36445TIP3 H180234 7.239 5.403 10.945 0.2965 -0.9329 0.4667 36445TIP3 H280235 7.236 5.444 10.799 -0.1995 0.3870 0.8350 36446TIP3 OH280236 6.859 10.912 0.103 -0.4483 0.9045 0.4477 36446TIP3 H180237 6.902 10.963 0.034 1.6020 1.2863 1.9008 36446TIP3 H280238 6.794 10.859 0.057 0.8376 1.1277 -1.7868 36447TIP3 OH280239 1.160 1.035 13.794 -0.1551 0.2625 -0.3849 36447TIP3 H180240 1.125 1.044 13.882 -0.0640 1.6638 -0.4693 36447TIP3 H280241 1.212 0.955 13.797 -2.6267 -1.4271 -0.0329 36448TIP3 OH280242 7.515 7.113 12.488 -0.1153 0.5572 0.0663 36448TIP3 H180243 7.441 7.140 12.433 0.7618 0.2214 -1.3558 36448TIP3 H280244 7.584 7.092 12.425 0.8277 -0.2151 1.3166 36449TIP3 OH280245 8.912 1.832 2.014 0.2622 -0.6978 -0.6887 36449TIP3 H180246 8.975 1.855 2.082 0.7415 -0.2991 -1.2530 36449TIP3 H280247 8.903 1.912 1.962 -2.4306 0.0128 0.6773 36450TIP3 OH280248 3.593 2.449 12.335 0.2291 -0.4244 -0.5854 36450TIP3 H180249 3.498 2.448 12.345 0.3946 -1.1473 1.4822 36450TIP3 H280250 3.608 2.444 12.240 -1.7854 -2.0781 -0.8789 36451TIP3 OH280251 10.405 5.973 13.652 -0.6026 -0.5503 -0.7491 36451TIP3 H180252 10.378 6.065 13.641 -0.0324 -0.4909 -1.7511 36451TIP3 H280253 10.323 5.925 13.658 -0.9451 0.1604 1.3221 36452TIP3 OH280254 2.689 1.957 4.800 0.0630 0.2564 -0.3704 36452TIP3 H180255 2.653 1.941 4.887 -2.5673 -0.5619 -1.5037 36452TIP3 H280256 2.776 1.918 4.802 -0.0755 -0.0582 1.7702 36453TIP3 OH280257 0.171 12.082 5.308 0.2342 0.5903 0.2994 36453TIP3 H180258 0.233 12.087 5.381 0.4089 -0.1020 0.2078 36453TIP3 H280259 0.085 12.084 5.349 0.2644 2.5588 0.3729 36454TIP3 OH280260 3.104 3.131 1.219 -0.4575 0.1113 -0.2737 36454TIP3 H180261 3.154 3.049 1.224 0.1980 0.5682 3.2536 36454TIP3 H280262 3.014 3.105 1.238 0.0685 0.2742 3.1177 36455TIP3 OH280263 7.086 9.992 4.095 -0.6065 -0.1436 0.1631 36455TIP3 H180264 7.052 9.929 4.158 -0.1689 -1.3854 -0.8033 36455TIP3 H280265 7.143 9.941 4.037 -2.7495 0.4139 -2.6856 36456TIP3 OH280266 0.960 10.512 14.307 0.0034 -0.1323 0.6474 36456TIP3 H180267 0.867 10.534 14.309 -0.2469 -0.8858 -0.9221 36456TIP3 H280268 0.989 10.537 14.219 1.7186 1.6123 1.6192 36457TIP3 OH280269 8.737 6.879 13.240 -0.2520 -0.4828 -0.2473 36457TIP3 H180270 8.645 6.871 13.264 -0.7284 -1.2413 -2.1442 36457TIP3 H280271 8.738 6.865 13.146 1.6807 0.7321 -0.4524 36458TIP3 OH280272 11.869 5.145 15.000 -0.0437 0.6147 -0.2779 36458TIP3 H180273 11.942 5.085 14.986 0.3196 1.0811 -0.4454 36458TIP3 H280274 11.902 5.230 14.970 -0.1367 1.1375 1.0072 36459TIP3 OH280275 2.882 11.009 10.733 0.1008 -0.3252 0.2669 36459TIP3 H180276 2.936 10.938 10.697 -0.2017 -1.2043 1.4442 36459TIP3 H280277 2.832 11.042 10.659 -0.2913 -1.8650 -0.1931 36460TIP3 OH280278 2.430 9.768 14.536 -0.1730 -0.2871 0.1717 36460TIP3 H180279 2.449 9.682 14.497 0.5222 0.4412 -1.1778 36460TIP3 H280280 2.501 9.824 14.506 -1.5590 1.2031 -0.4777 36461TIP3 OH280281 10.529 10.025 15.406 -0.1156 0.2935 -0.0787 36461TIP3 H180282 10.560 10.028 0.036 -2.2825 1.4473 0.7065 36461TIP3 H280283 10.536 10.115 15.375 1.8412 -0.3100 -1.5788 36462TIP3 OH280284 4.562 10.507 11.641 -0.0230 -0.8107 -0.5637 36462TIP3 H180285 4.504 10.455 11.697 0.6333 -1.3805 -0.3971 36462TIP3 H280286 4.519 10.592 11.634 -1.5696 -1.6137 -1.5355 36463TIP3 OH280287 11.832 7.051 3.598 -0.0131 -0.2613 -0.5587 36463TIP3 H180288 11.855 7.045 3.506 -1.1146 1.6482 -1.0193 36463TIP3 H280289 11.764 6.984 3.610 1.1397 -1.5160 -0.7216 36464TIP3 OH280290 1.044 11.891 3.421 0.2447 0.1552 0.4647 36464TIP3 H180291 1.017 11.973 3.380 0.0749 -0.2300 -0.2012 36464TIP3 H280292 1.042 11.910 3.515 4.0206 2.1931 0.3460 36465TIP3 OH280293 0.951 1.483 3.482 -0.1805 -0.2694 0.2517 36465TIP3 H180294 0.932 1.561 3.535 -0.0806 0.1246 -0.2901 36465TIP3 H280295 0.880 1.422 3.504 0.1900 -0.3448 1.2904 36466TIP3 OH280296 3.455 9.435 3.319 -0.0148 0.0142 -0.2011 36466TIP3 H180297 3.456 9.425 3.224 -0.6023 -1.1707 -0.1003 36466TIP3 H280298 3.393 9.369 3.350 -0.1707 0.6799 0.9774 36467TIP3 OH280299 3.192 8.958 5.945 -0.0979 -0.0152 0.3675 36467TIP3 H180300 3.210 8.965 6.039 2.1835 0.1696 -0.0118 36467TIP3 H280301 3.130 8.886 5.938 -0.1818 -0.1481 1.9923 36468TIP3 OH280302 8.387 4.781 14.054 -0.0945 0.1279 -0.0341 36468TIP3 H180303 8.403 4.777 13.960 -0.2907 -2.2551 -0.0159 36468TIP3 H280304 8.293 4.801 14.062 -0.2432 -0.4406 -0.3576 36469TIP3 OH280305 11.505 5.510 14.535 -0.2772 -0.2448 0.2661 36469TIP3 H180306 11.429 5.528 14.590 -0.0700 -0.5903 0.6765 36469TIP3 H280307 11.575 5.562 14.574 0.1254 -1.2709 0.9691 36470TIP3 OH280308 11.527 7.885 2.585 -0.5613 0.3360 -0.2273 36470TIP3 H180309 11.609 7.837 2.574 -0.0501 1.3132 -0.8050 36470TIP3 H280310 11.506 7.917 2.497 -1.5098 0.1994 -0.0643 36471TIP3 OH280311 1.851 4.338 3.664 -0.4607 -0.4551 -0.7866 36471TIP3 H180312 1.834 4.394 3.740 -0.8046 -1.5369 -0.0493 36471TIP3 H280313 1.947 4.333 3.659 -0.3867 1.1461 -1.5917 36472TIP3 OH280314 5.723 3.901 14.267 -0.0177 0.6641 -0.5424 36472TIP3 H180315 5.816 3.879 14.254 0.3535 1.0900 1.1878 36472TIP3 H280316 5.724 3.990 14.302 -0.8097 -0.4389 2.6394 36473TIP3 OH280317 9.171 11.696 3.046 -0.1843 -0.0019 0.3902 36473TIP3 H180318 9.156 11.644 2.967 -1.6561 1.0020 -0.0460 36473TIP3 H280319 9.233 11.764 3.019 0.1043 -0.2634 0.3883 36474TIP3 OH280320 8.741 4.465 14.801 0.3256 -0.1709 -0.3943 36474TIP3 H180321 8.746 4.488 14.894 1.1046 -0.0247 -0.4694 36474TIP3 H280322 8.796 4.529 14.757 1.1637 -1.1363 -0.7962 36475TIP3 OH280323 4.771 7.012 0.582 -0.6776 0.2231 -0.9016 36475TIP3 H180324 4.794 7.018 0.675 -0.9346 -1.9884 -0.6515 36475TIP3 H280325 4.675 7.009 0.582 -0.6852 0.4590 -1.2642 36476TIP3 OH280326 4.870 10.923 12.534 -0.0373 -0.2160 -0.2529 36476TIP3 H180327 4.803 10.965 12.588 2.0164 1.6373 1.0211 36476TIP3 H280328 4.949 10.923 12.588 1.0008 -2.5793 -1.5668 36477TIP3 OH280329 12.029 2.421 1.549 -0.6773 -0.0098 0.5194 36477TIP3 H180330 12.024 2.328 1.570 0.7819 -0.1357 0.4479 36477TIP3 H280331 11.955 2.460 1.594 -0.4837 -0.9999 1.7695 36478TIP3 OH280332 10.737 9.894 4.038 0.4112 0.2744 0.2884 36478TIP3 H180333 10.763 9.894 3.946 0.7341 0.1471 0.3782 36478TIP3 H280334 10.784 9.820 4.076 1.3126 1.1013 0.8418 36479TIP3 OH280335 7.757 8.795 10.374 -0.4270 -0.2277 0.0674 36479TIP3 H180336 7.698 8.826 10.305 0.3535 -0.3827 -0.6812 36479TIP3 H280337 7.698 8.771 10.447 -1.3639 -1.2353 -0.9769 36480TIP3 OH280338 11.217 6.030 14.178 -0.1628 -0.4571 0.7805 36480TIP3 H180339 11.214 5.936 14.199 -3.6217 -0.5395 0.4632 36480TIP3 H280340 11.142 6.044 14.121 0.9204 2.3518 -0.0911 36481TIP3 OH280341 2.099 0.439 2.494 0.0506 -0.0922 -0.3537 36481TIP3 H180342 2.130 0.422 2.583 -0.0979 -1.7683 -0.5904 36481TIP3 H280343 2.005 0.452 2.503 0.1780 0.7713 -0.1584 36482TIP3 OH280344 1.462 1.149 11.945 -0.0718 -0.2877 -0.2242 36482TIP3 H180345 1.537 1.207 11.952 -1.0510 0.8496 1.8299 36482TIP3 H280346 1.490 1.067 11.985 -0.5459 0.9198 2.9005 36483TIP3 OH280347 11.871 4.445 6.295 -0.0866 -0.1027 -0.3654 36483TIP3 H180348 11.829 4.434 6.381 -0.2412 1.6889 -0.1763 36483TIP3 H280349 11.965 4.435 6.313 -0.0685 0.8634 0.1469 36484TIP3 OH280350 11.387 1.331 13.880 0.7258 -1.1247 1.1296 36484TIP3 H180351 11.379 1.301 13.971 -0.3039 1.4385 1.9992 36484TIP3 H280352 11.388 1.427 13.887 1.3533 -0.8548 -1.5422 36485TIP3 OH280353 11.541 11.005 13.050 0.2635 0.0275 0.2253 36485TIP3 H180354 11.476 11.019 13.118 0.3701 0.2496 0.2834 36485TIP3 H280355 11.584 11.090 13.040 -0.0504 0.1214 -0.4315 36486TIP3 OH280356 5.237 4.186 2.799 0.2679 0.2113 0.2800 36486TIP3 H180357 5.329 4.175 2.820 0.5562 -0.0831 -1.0223 36486TIP3 H280358 5.202 4.240 2.870 1.1696 -0.6254 1.4032 36487TIP3 OH280359 0.134 1.206 11.756 -0.2251 -0.1326 0.0276 36487TIP3 H180360 0.153 1.230 11.846 0.7929 1.0373 -0.4713 36487TIP3 H280361 0.139 1.110 11.755 1.2237 -0.0971 0.9058 36488TIP3 OH280362 7.859 10.175 5.382 0.2634 -0.6944 -0.3084 36488TIP3 H180363 7.857 10.085 5.414 -1.4408 0.1359 2.2729 36488TIP3 H280364 7.947 10.186 5.345 -0.2128 -4.0204 -2.9150 36489TIP3 OH280365 9.916 5.666 14.138 0.0764 0.1923 0.9521 36489TIP3 H180366 9.970 5.655 14.216 0.9378 -0.8889 0.2260 36489TIP3 H280367 9.852 5.595 14.142 -0.6862 0.8750 1.2929 36490TIP3 OH280368 9.496 10.796 5.389 -0.0688 -0.6882 0.4203 36490TIP3 H180369 9.468 10.715 5.348 0.0220 -1.3790 1.6837 36490TIP3 H280370 9.547 10.841 5.321 2.0880 -2.8741 0.4482 36491TIP3 OH280371 5.581 1.730 9.803 -0.4910 -0.2149 0.7281 36491TIP3 H180372 5.669 1.694 9.788 0.5362 2.3899 -0.1950 36491TIP3 H280373 5.575 1.740 9.898 1.0541 1.2743 0.7280 36492TIP3 OH280374 9.724 5.405 13.848 0.0530 -0.0804 0.0436 36492TIP3 H180375 9.633 5.388 13.822 -0.2854 -0.3199 1.3498 36492TIP3 H280376 9.727 5.500 13.861 -0.2290 -0.1675 0.7790 36493TIP3 OH280377 10.510 5.922 11.866 0.1663 0.3020 -0.2733 36493TIP3 H180378 10.482 5.889 11.782 1.4008 -1.2300 -0.1225 36493TIP3 H280379 10.545 5.846 11.912 -0.3940 1.1115 1.5971 36494TIP3 OH280380 6.624 4.380 10.166 -0.0243 -0.7238 -0.0857 36494TIP3 H180381 6.608 4.294 10.128 -0.6614 -1.4821 1.7930 36494TIP3 H280382 6.540 4.407 10.203 0.1676 0.7254 -0.6347 36495TIP3 OH280383 9.942 8.754 10.935 -0.1943 -0.6462 0.4724 36495TIP3 H180384 10.024 8.773 10.979 -0.1671 2.9277 -0.8452 36495TIP3 H280385 9.876 8.805 10.982 -1.0230 -0.7041 -0.5834 36496TIP3 OH280386 8.412 2.860 4.253 0.9724 -0.0690 0.0878 36496TIP3 H180387 8.469 2.935 4.237 -0.2521 0.8080 -0.3014 36496TIP3 H280388 8.357 2.887 4.326 0.4839 -0.5592 -0.0934 36497TIP3 OH280389 7.367 3.505 1.484 0.2255 -0.0323 -0.4973 36497TIP3 H180390 7.413 3.528 1.564 0.0760 -1.1335 -0.0667 36497TIP3 H280391 7.307 3.578 1.468 -1.1597 -0.6502 1.5086 36498TIP3 OH280392 6.179 1.504 5.003 -0.5493 0.3733 -0.0996 36498TIP3 H180393 6.201 1.456 5.082 -2.2958 -1.4675 -0.6308 36498TIP3 H280394 6.096 1.547 5.023 -0.0327 1.5060 -0.3210 36499TIP3 OH280395 9.943 7.162 11.427 -0.4495 0.3141 -0.4102 36499TIP3 H180396 10.018 7.222 11.423 0.0924 -0.4259 -1.8866 36499TIP3 H280397 9.936 7.139 11.520 0.9437 0.6644 -0.1911 36500TIP3 OH280398 2.386 0.330 13.149 -0.1751 -0.3541 -0.5307 36500TIP3 H180399 2.429 0.389 13.210 -2.6389 0.9862 0.0291 36500TIP3 H280400 2.372 0.384 13.071 0.7407 -1.3301 -1.4079 36501TIP3 OH280401 7.299 10.656 6.026 -0.3869 -0.6197 0.3119 36501TIP3 H180402 7.307 10.745 6.061 -2.4146 -0.1126 -0.3687 36501TIP3 H280403 7.316 10.664 5.933 -0.4027 -0.9655 0.2759 36502TIP3 OH280404 5.458 9.827 5.992 -0.5678 -0.8233 -0.4366 36502TIP3 H180405 5.543 9.794 6.023 -0.1325 0.5310 -0.1184 36502TIP3 H280406 5.472 9.846 5.900 -0.6094 -0.8614 -0.4508 36503TIP3 OH280407 8.334 1.562 0.949 0.1684 0.1939 -0.0490 36503TIP3 H180408 8.272 1.602 0.888 0.1229 0.9283 0.4681 36503TIP3 H280409 8.383 1.636 0.986 0.6319 -0.2945 0.3282 36504TIP3 OH280410 3.933 7.205 0.732 -0.3528 -0.1264 -0.0067 36504TIP3 H180411 3.981 7.278 0.771 -1.1948 0.3081 0.2419 36504TIP3 H280412 3.888 7.244 0.656 1.7400 -1.0760 -1.8483 36505TIP3 OH280413 10.580 10.477 4.308 0.3511 0.1954 -0.3788 36505TIP3 H180414 10.542 10.405 4.358 -1.0115 -0.1800 -1.8683 36505TIP3 H280415 10.504 10.529 4.280 1.2521 1.7322 -0.0582 36506TIP3 OH280416 9.790 7.451 12.804 0.5393 -0.0898 -0.2929 36506TIP3 H180417 9.783 7.394 12.727 -1.4764 2.1305 -1.9384 36506TIP3 H280418 9.847 7.522 12.776 2.3637 -0.7965 1.4334 36507TIP3 OH280419 4.129 3.487 14.772 -0.4121 0.3779 0.2850 36507TIP3 H180420 4.209 3.527 14.806 -0.2184 1.4930 -1.3808 36507TIP3 H280421 4.109 3.537 14.693 -2.4847 -0.2082 0.3943 36508TIP3 OH280422 1.861 7.471 13.380 -0.0425 -0.4195 0.1396 36508TIP3 H180423 1.946 7.511 13.363 0.3015 -1.3705 -0.4580 36508TIP3 H280424 1.816 7.472 13.296 -0.4435 -0.3472 0.3509 36509TIP3 OH280425 4.969 4.084 9.627 0.8484 0.3688 0.3682 36509TIP3 H180426 5.037 4.017 9.633 0.6037 0.2063 1.5193 36509TIP3 H280427 4.944 4.102 9.717 -0.8609 0.1918 -0.0171 36510TIP3 OH280428 4.828 8.149 12.048 0.4786 -0.3606 0.1680 36510TIP3 H180429 4.738 8.139 12.079 0.3755 0.0287 0.0001 36510TIP3 H280430 4.873 8.070 12.079 0.8363 0.8151 2.8723 36511TIP3 OH280431 2.395 7.551 10.631 0.2773 0.2138 0.6086 36511TIP3 H180432 2.342 7.591 10.562 0.3506 0.0063 0.4332 36511TIP3 H280433 2.376 7.604 10.709 0.8533 0.9694 0.2390 36512TIP3 OH280434 0.120 4.808 2.456 0.7255 0.4604 -0.0428 36512TIP3 H180435 0.165 4.753 2.520 -0.5660 -0.3857 0.1777 36512TIP3 H280436 0.086 4.881 2.508 -1.0345 -0.6464 0.4494 36513TIP3 OH280437 11.474 4.577 3.076 -0.0338 -0.3310 -0.4480 36513TIP3 H180438 11.405 4.515 3.098 -1.4078 0.5190 -2.1161 36513TIP3 H280439 11.516 4.540 2.999 0.4113 -0.1330 -0.3018 36514TIP3 OH280440 5.230 0.474 4.614 -0.7240 -0.0627 -0.3396 36514TIP3 H180441 5.204 0.431 4.696 -0.9005 1.1957 0.2918 36514TIP3 H280442 5.206 0.411 4.545 -2.8868 -0.1156 0.3980 36515TIP3 OH280443 7.772 5.185 12.919 0.0539 -0.0718 0.0640 36515TIP3 H180444 7.765 5.096 12.886 -0.9939 -0.9138 2.3247 36515TIP3 H280445 7.706 5.235 12.871 -0.2437 -0.8289 -0.3175 36516TIP3 OH280446 4.939 8.324 13.095 0.2620 -0.4707 -0.3773 36516TIP3 H180447 4.975 8.238 13.116 1.0627 -0.0966 -0.1453 36516TIP3 H280448 4.956 8.377 13.174 0.7414 0.1775 -0.8997 36517TIP3 OH280449 11.349 5.769 1.660 0.1238 0.0346 -0.1094 36517TIP3 H180450 11.351 5.738 1.569 0.8154 -0.1146 -0.0518 36517TIP3 H280451 11.441 5.791 1.679 0.6833 -3.1423 1.6426 36518TIP3 OH280452 5.408 3.506 14.510 -0.5333 -0.6918 0.3004 36518TIP3 H180453 5.397 3.531 14.418 1.0630 -0.0862 0.2279 36518TIP3 H280454 5.479 3.442 14.509 -0.2086 -0.3676 1.1330 36519TIP3 OH280455 0.731 5.213 1.131 0.2721 0.0456 0.1820 36519TIP3 H180456 0.696 5.266 1.202 -1.5351 -2.1099 0.9917 36519TIP3 H280457 0.683 5.131 1.136 2.0073 -1.1903 -1.8659 36520TIP3 OH280458 1.333 4.995 2.991 -0.4011 -0.3213 0.4608 36520TIP3 H180459 1.243 5.021 2.974 -0.4080 -0.5218 0.1765 36520TIP3 H280460 1.330 4.899 2.995 -0.4360 -0.2771 1.8201 36521TIP3 OH280461 4.592 9.807 13.518 -0.5997 0.0754 -0.0362 36521TIP3 H180462 4.630 9.767 13.597 -0.1312 0.4180 -0.0847 36521TIP3 H280463 4.510 9.844 13.548 0.5805 2.1684 0.8249 36522TIP3 OH280464 5.778 11.410 1.917 -0.1084 0.4503 0.1438 36522TIP3 H180465 5.690 11.430 1.887 -0.1283 -1.6503 -1.4461 36522TIP3 H280466 5.775 11.317 1.940 1.6643 0.3465 0.1288 36523TIP3 OH280467 0.906 9.954 1.159 -0.0893 0.0172 0.0363 36523TIP3 H180468 0.838 9.895 1.190 -1.0709 0.5730 -0.9894 36523TIP3 H280469 0.917 9.932 1.067 0.7831 0.2659 0.0674 36524TIP3 OH280470 3.056 5.040 0.021 -0.1939 0.4250 -0.2341 36524TIP3 H180471 3.087 5.114 0.074 0.4762 -0.6177 0.8726 36524TIP3 H280472 3.124 4.974 0.031 -2.1388 -1.4790 1.2341 36525TIP3 OH280473 5.694 10.820 4.889 0.0792 0.4498 -0.1827 36525TIP3 H180474 5.783 10.854 4.889 0.4005 -0.3499 0.4712 36525TIP3 H280475 5.701 10.732 4.928 -1.1915 0.9513 1.3079 36526TIP3 OH280476 8.446 11.273 10.018 -0.0626 0.3386 0.2268 36526TIP3 H180477 8.435 11.201 9.956 -1.6436 -1.3221 2.2991 36526TIP3 H280478 8.382 11.256 10.087 -0.2900 3.5964 0.9977 36527TIP3 OH280479 3.896 10.006 5.574 -0.1872 0.4420 0.8287 36527TIP3 H180480 3.817 10.046 5.539 -0.9035 -1.2765 0.3640 36527TIP3 H280481 3.913 10.054 5.656 -3.4696 -0.9946 2.5691 36528TIP3 OH280482 10.432 4.754 11.729 -0.2870 -0.4071 0.0644 36528TIP3 H180483 10.438 4.791 11.641 -2.2650 -2.5193 -1.0765 36528TIP3 H280484 10.346 4.782 11.760 -1.1699 -2.6333 -0.2239 36529TIP3 OH280485 10.357 10.168 13.134 0.1983 0.2073 -0.1333 36529TIP3 H180486 10.291 10.203 13.193 -0.7085 -0.0406 -0.9857 36529TIP3 H280487 10.395 10.094 13.182 0.7033 1.0610 0.8337 36530TIP3 OH280488 5.008 8.444 11.112 0.4188 -0.2009 -0.0248 36530TIP3 H180489 5.092 8.485 11.132 -0.0554 0.5988 0.3830 36530TIP3 H280490 5.025 8.350 11.119 0.7133 -0.0258 2.4344 36531TIP3 OH280491 7.440 4.635 14.832 -0.4238 -0.0300 0.7218 36531TIP3 H180492 7.511 4.699 14.821 0.1273 -0.5173 1.2893 36531TIP3 H280493 7.486 4.554 14.856 -1.1048 -0.6566 -0.0583 36532TIP3 OH280494 11.807 8.730 4.302 -0.1186 0.4648 -0.7593 36532TIP3 H180495 11.757 8.807 4.328 0.5413 1.0703 -1.2467 36532TIP3 H280496 11.744 8.677 4.252 -0.1845 1.3996 -1.7040 36533TIP3 OH280497 4.649 5.633 1.075 0.1619 0.3329 -0.4468 36533TIP3 H180498 4.560 5.611 1.105 0.4681 0.2122 0.4273 36533TIP3 H280499 4.644 5.630 0.980 -0.2582 -1.8695 -0.4145 36534TIP3 OH280500 1.520 7.254 13.994 0.1711 0.2716 -0.3485 36534TIP3 H180501 1.571 7.206 14.059 -1.4476 -0.6730 0.2970 36534TIP3 H280502 1.582 7.273 13.923 1.4344 -0.6479 0.4670 36535TIP3 OH280503 5.278 9.647 14.364 0.4055 0.0935 -0.0470 36535TIP3 H180504 5.267 9.696 14.446 -0.5661 -2.4263 1.4551 36535TIP3 H280505 5.359 9.682 14.327 0.6053 1.6966 1.6976 36536TIP3 OH280506 11.885 7.205 0.199 0.4810 0.3179 0.1444 36536TIP3 H180507 11.912 7.215 0.108 -0.2464 0.3550 -0.0697 36536TIP3 H280508 11.812 7.143 0.196 0.0008 0.8536 0.6275 36537TIP3 OH280509 8.283 0.102 10.557 0.0896 0.7723 -0.1215 36537TIP3 H180510 8.296 0.173 10.620 0.5922 0.6018 -0.0298 36537TIP3 H280511 8.291 0.144 10.472 -2.2818 1.3349 -0.1235 36538TIP3 OH280512 1.963 9.135 3.939 0.4063 0.0307 -0.1008 36538TIP3 H180513 1.928 9.204 3.883 1.8946 1.0357 0.1615 36538TIP3 H280514 1.886 9.102 3.986 -0.7342 -0.2660 -2.0580 36539TIP3 OH280515 4.710 6.675 14.486 -0.0921 -0.2015 -0.0768 36539TIP3 H180516 4.659 6.731 14.428 0.4832 -0.7695 -1.1454 36539TIP3 H280517 4.661 6.593 14.490 -0.5069 0.0717 0.8398 36540TIP3 OH280518 5.190 8.920 13.145 0.3370 -0.1208 0.2945 36540TIP3 H180519 5.178 8.923 13.240 2.6303 -0.5163 0.6623 36540TIP3 H280520 5.191 9.012 13.119 0.9115 0.0418 0.8593 36541TIP3 OH280521 8.548 6.482 3.002 -0.0007 0.5235 -0.5477 36541TIP3 H180522 8.633 6.502 3.040 0.1389 1.1023 -1.1413 36541TIP3 H280523 8.490 6.551 3.034 -1.0521 -1.5289 2.3650 36542TIP3 OH280524 7.914 8.360 12.084 0.1659 -0.3608 0.0930 36542TIP3 H180525 7.996 8.354 12.036 -1.3555 -2.8216 -2.4961 36542TIP3 H280526 7.858 8.416 12.030 -0.6087 -0.6455 0.5770 36543TIP3 OH280527 5.252 6.718 14.020 -0.0698 0.3642 0.5229 36543TIP3 H180528 5.236 6.714 14.115 1.1294 -0.7806 0.7122 36543TIP3 H280529 5.325 6.780 14.011 0.2229 0.0033 0.4097 36544TIP3 OH280530 1.612 10.071 6.236 0.5166 0.0377 -0.3475 36544TIP3 H180531 1.679 10.009 6.206 1.2972 0.1803 1.0494 36544TIP3 H280532 1.656 10.125 6.302 -1.2208 -0.4774 1.3063 36545TIP3 OH280533 4.721 9.695 11.100 -0.0620 -0.2352 0.5450 36545TIP3 H180534 4.651 9.633 11.121 0.1697 -0.3501 0.9920 36545TIP3 H280535 4.681 9.755 11.038 -1.0836 0.6951 2.0243 36546TIP3 OH280536 0.818 5.534 11.251 0.0833 0.3854 -0.1644 36546TIP3 H180537 0.877 5.469 11.291 -0.5450 0.6977 1.3254 36546TIP3 H280538 0.877 5.595 11.206 0.8358 0.1491 0.4844 36547TIP3 OH280539 6.214 10.644 5.072 0.7157 0.0799 0.4272 36547TIP3 H180540 6.300 10.609 5.093 -0.2444 -2.5503 0.3170 36547TIP3 H280541 6.217 10.663 4.979 2.0740 2.9898 0.9600 36548TIP3 OH280542 0.551 0.294 0.446 -0.1249 0.4859 0.1996 36548TIP3 H180543 0.532 0.287 0.539 -0.8309 1.7941 0.1713 36548TIP3 H280544 0.475 0.340 0.409 2.0474 4.1164 -0.2449 36549TIP3 OH280545 5.126 1.936 0.256 -0.1221 -0.7554 0.3413 36549TIP3 H180546 5.194 1.900 0.199 -0.4434 -1.9697 0.6947 36549TIP3 H280547 5.170 1.953 0.339 -0.3894 -2.3118 0.8339 36550TIP3 OH280548 1.406 4.461 12.701 0.2785 0.3204 -0.1727 36550TIP3 H180549 1.449 4.436 12.619 0.3129 -2.0066 0.5014 36550TIP3 H280550 1.429 4.392 12.763 -1.4875 0.9005 1.2221 36551TIP3 OH280551 6.711 11.436 10.042 0.3303 0.1866 0.1529 36551TIP3 H180552 6.692 11.528 10.060 -0.4163 0.1598 -0.4346 36551TIP3 H280553 6.733 11.434 9.949 2.2322 0.0391 0.5538 36552TIP3 OH280554 11.897 11.581 15.289 -0.2935 -0.5023 -0.0777 36552TIP3 H180555 11.891 11.634 15.209 0.2145 -0.8530 -0.3526 36552TIP3 H280556 11.985 11.545 15.288 -0.3222 -0.6140 0.5824 36553TIP3 OH280557 2.905 10.919 1.362 -0.3346 0.3469 -0.3945 36553TIP3 H180558 2.977 10.930 1.425 -0.6179 -0.6224 0.1248 36553TIP3 H280559 2.830 10.961 1.403 -0.0514 1.4629 -0.9899 36554TIP3 OH280560 0.500 8.191 1.892 -0.3631 -0.1094 0.6337 36554TIP3 H180561 0.490 8.250 1.817 1.4917 2.6141 2.3637 36554TIP3 H280562 0.456 8.236 1.964 -1.2279 -2.1863 1.4842 36555TIP3 OH280563 1.291 7.502 10.395 -0.4074 0.7209 0.2673 36555TIP3 H180564 1.265 7.524 10.305 1.3624 0.3037 -0.3984 36555TIP3 H280565 1.218 7.532 10.449 -0.5063 3.1936 -1.0753 36556TIP3 OH280566 4.462 7.553 12.211 -0.0572 0.2544 -0.0655 36556TIP3 H180567 4.544 7.571 12.165 -0.9621 1.9060 -1.1061 36556TIP3 H280568 4.400 7.616 12.175 -1.5683 -0.3711 1.3461 36557TIP3 OH280569 6.371 0.607 11.436 -0.2856 0.3682 -0.7547 36557TIP3 H180570 6.284 0.621 11.473 -0.8041 -0.6214 -1.5660 36557TIP3 H280571 6.376 0.667 11.362 0.3024 1.4796 0.1395 36558TIP3 OH280572 1.814 11.110 13.371 0.0619 0.2626 0.7738 36558TIP3 H180573 1.832 11.018 13.350 1.7764 1.0187 -1.5341 36558TIP3 H280574 1.789 11.149 13.287 2.0358 2.4590 1.0954 36559TIP3 OH280575 8.241 4.988 4.601 -0.3048 -0.3280 -0.2911 36559TIP3 H180576 8.246 4.921 4.669 0.7215 1.0829 1.0761 36559TIP3 H280577 8.332 5.011 4.583 -0.6503 0.8849 -0.5325 36560TIP3 OH280578 3.940 7.891 11.759 -0.9900 -0.2622 -0.2383 36560TIP3 H180579 3.966 7.815 11.812 0.5108 -1.0081 -1.9368 36560TIP3 H280580 3.924 7.855 11.672 3.3976 1.6596 -2.1511 36561TIP3 OH280581 0.624 3.970 1.838 0.2053 0.4958 0.5520 36561TIP3 H180582 0.532 3.992 1.819 0.1743 -0.7012 -0.7630 36561TIP3 H280583 0.638 3.885 1.796 1.6750 0.2374 1.5035 36562TIP3 OH280584 9.918 1.705 11.797 -0.4695 -0.5104 -0.1469 36562TIP3 H180585 9.915 1.786 11.848 -0.0879 -1.3042 1.1906 36562TIP3 H280586 9.829 1.693 11.766 -0.7830 -0.1626 0.5897 36563TIP3 OH280587 11.903 11.214 13.840 0.1345 -0.2730 0.0399 36563TIP3 H180588 11.835 11.195 13.905 -0.9274 2.3621 -0.1617 36563TIP3 H280589 11.865 11.283 13.785 2.4258 0.2519 -1.0118 36564TIP3 OH280590 11.124 7.658 12.950 -0.3234 -0.3521 0.5137 36564TIP3 H180591 11.061 7.723 12.918 -1.0856 -1.3096 0.0224 36564TIP3 H280592 11.075 7.576 12.951 0.6396 -0.9372 1.0807 36565TIP3 OH280593 3.794 3.141 14.904 -0.5890 -0.1673 -0.3030 36565TIP3 H180594 3.762 3.176 14.821 1.3502 2.3864 -0.1017 36565TIP3 H280595 3.839 3.215 14.946 -2.2050 -1.0641 3.4515 36566TIP3 OH280596 11.651 8.319 12.762 0.5322 -0.3732 -0.1615 36566TIP3 H180597 11.616 8.243 12.809 -1.3025 0.4286 -0.1654 36566TIP3 H280598 11.718 8.354 12.820 -2.0065 0.9086 2.2258 36567TIP3 OH280599 9.890 9.996 14.535 0.2823 0.4872 -0.3735 36567TIP3 H180600 9.933 10.080 14.525 1.1060 0.1004 -0.1060 36567TIP3 H280601 9.933 9.939 14.471 1.0702 -0.2445 0.7804 36568TIP3 OH280602 1.904 0.327 12.376 0.2737 -0.3254 0.1933 36568TIP3 H180603 1.885 0.357 12.465 2.6047 1.2385 0.2649 36568TIP3 H280604 1.926 0.235 12.386 -1.8072 -0.7888 0.8312 36569TIP3 OH280605 11.273 1.780 2.416 -0.2160 -0.5567 0.4442 36569TIP3 H180606 11.267 1.871 2.447 1.0179 -0.6163 0.9254 36569TIP3 H280607 11.206 1.773 2.349 -0.1017 0.8174 0.1629 36570TIP3 OH280608 2.898 0.884 1.644 -0.0223 0.1227 -0.0750 36570TIP3 H180609 2.817 0.877 1.694 -0.3569 -0.0235 -0.6230 36570TIP3 H280610 2.920 0.794 1.620 -0.0944 0.2246 -0.5432 36571TIP3 OH280611 10.639 1.432 15.217 0.9342 0.7329 0.1483 36571TIP3 H180612 10.624 1.526 15.206 1.0297 0.5909 -1.3708 36571TIP3 H280613 10.707 1.426 15.283 -0.7470 1.6334 2.0910 36572TIP3 OH280614 7.791 4.460 3.485 0.1936 -0.2624 -0.2194 36572TIP3 H180615 7.727 4.389 3.486 0.9737 -1.0057 -0.6239 36572TIP3 H280616 7.740 4.540 3.489 -0.6777 -0.8569 1.5765 36573TIP3 OH280617 2.096 7.854 0.749 0.3226 -0.5197 0.2613 36573TIP3 H180618 2.006 7.849 0.718 0.1936 -1.5557 0.7785 36573TIP3 H280619 2.107 7.946 0.774 0.0729 0.1088 -1.6878 36574TIP3 OH280620 8.159 3.733 0.435 -0.2662 -0.4248 -0.3649 36574TIP3 H180621 8.220 3.712 0.505 1.6152 0.1642 -1.7631 36574TIP3 H280622 8.148 3.828 0.439 -0.4320 -0.4280 -0.6372 36575TIP3 OH280623 11.788 1.324 10.382 -0.6595 0.0844 0.1696 36575TIP3 H180624 11.785 1.358 10.293 1.6850 -0.7591 -0.2890 36575TIP3 H280625 11.876 1.344 10.413 -0.4242 -2.2691 1.2116 36576TIP3 OH280626 1.368 3.391 11.303 0.0733 -0.4622 -0.3626 36576TIP3 H180627 1.322 3.432 11.376 2.1567 -0.3200 0.9356 36576TIP3 H280628 1.443 3.448 11.286 -0.0572 -0.7735 -2.2959 36577TIP3 OH280629 6.019 4.210 14.590 -0.3187 -0.4594 0.0751 36577TIP3 H180630 5.944 4.177 14.639 -0.6656 -0.4861 -0.4608 36577TIP3 H280631 5.995 4.298 14.563 -0.7565 -0.9601 -1.2908 36578TIP3 OH280632 11.279 0.057 14.126 -0.5388 -0.4519 0.0503 36578TIP3 H180633 11.308 12.120 14.058 0.6840 1.1083 -0.8768 36578TIP3 H280634 11.189 0.078 14.102 -0.4846 -0.7738 -0.4564 36579TIP3 OH280635 4.757 10.092 6.486 0.9241 -0.1281 0.2333 36579TIP3 H180636 4.840 10.133 6.509 0.7686 -0.3179 1.1836 36579TIP3 H280637 4.715 10.154 6.426 1.0992 0.6827 0.9164 36580TIP3 OH280638 11.872 3.458 2.656 0.0714 0.2816 0.0262 36580TIP3 H180639 11.950 3.502 2.624 -0.2882 0.4269 -0.6785 36580TIP3 H280640 11.891 3.439 2.748 -0.1961 2.8772 0.6830 36581TIP3 OH280641 5.884 6.394 0.098 -0.3962 0.3009 -0.1686 36581TIP3 H180642 5.791 6.371 0.101 -0.3942 0.3244 0.1100 36581TIP3 H280643 5.926 6.322 0.051 -0.2015 -0.8769 1.7191 36582TIP3 OH280644 9.608 11.175 10.804 -0.4168 0.3671 0.3760 36582TIP3 H180645 9.688 11.208 10.844 0.9431 -0.7964 -1.2581 36582TIP3 H280646 9.538 11.203 10.864 1.4349 -1.2092 3.5460 36583TIP3 OH280647 3.612 2.091 1.774 -0.3309 -0.2534 0.2780 36583TIP3 H180648 3.653 2.018 1.819 0.6885 0.1722 0.0652 36583TIP3 H280649 3.532 2.108 1.823 0.0624 -0.6849 1.0835 36584TIP3 OH280650 9.690 3.292 15.274 0.0574 -0.0587 0.2583 36584TIP3 H180651 9.699 3.381 15.308 0.6243 0.4287 -1.0799 36584TIP3 H280652 9.731 3.236 15.340 1.6696 0.9072 0.1231 36585TIP3 OH280653 9.443 3.297 12.747 -0.4020 0.1089 -0.1160 36585TIP3 H180654 9.531 3.280 12.781 1.0445 0.3446 -3.4110 36585TIP3 H280655 9.413 3.211 12.715 -0.1192 0.5299 -1.5764 36586TIP3 OH280656 10.162 10.840 0.244 -0.2739 -0.3551 -0.0557 36586TIP3 H180657 10.208 10.856 0.327 0.7120 -0.8410 -0.4906 36586TIP3 H280658 10.071 10.826 0.270 -0.4287 1.7920 0.7167 36587TIP3 OH280659 3.607 9.689 1.643 0.6462 0.0153 0.0331 36587TIP3 H180660 3.604 9.760 1.580 3.0966 0.1002 -0.1053 36587TIP3 H280661 3.602 9.609 1.590 -3.0468 -0.0629 0.2511 36588TIP3 OH280662 6.658 5.426 1.248 0.0786 0.0890 0.4938 36588TIP3 H180663 6.730 5.436 1.310 0.6926 1.6387 -0.4039 36588TIP3 H280664 6.579 5.427 1.303 0.5880 1.6495 1.2721 36589TIP3 OH280665 5.185 10.553 10.299 0.1087 -0.5356 0.0137 36589TIP3 H180666 5.115 10.570 10.362 0.7585 -0.1872 0.6658 36589TIP3 H280667 5.142 10.509 10.226 -0.3467 -3.0864 1.6717 36590TIP3 OH280668 1.323 4.025 11.404 0.5139 0.4127 -0.2437 36590TIP3 H180669 1.359 3.937 11.416 -0.6940 0.0132 0.5656 36590TIP3 H280670 1.233 4.019 11.436 0.0393 1.6508 -1.2820 36591TIP3 OH280671 2.973 10.741 11.563 -0.1374 0.0297 0.4872 36591TIP3 H180672 2.905 10.682 11.595 -0.2933 0.1706 0.4172 36591TIP3 H280673 2.946 10.827 11.594 -0.9072 0.3441 -0.9898 36592TIP3 OH280674 2.419 6.102 5.531 -1.0428 -0.2796 0.3262 36592TIP3 H180675 2.479 6.037 5.569 0.9331 2.2081 1.7611 36592TIP3 H280676 2.374 6.055 5.462 2.1616 -2.5233 -0.4688 36593TIP3 OH280677 11.353 3.587 14.653 -0.1573 -0.0231 -0.4893 36593TIP3 H180678 11.383 3.650 14.586 0.6893 -0.5549 -0.6288 36593TIP3 H280679 11.376 3.628 14.736 2.3726 -1.0134 -0.5920 36594TIP3 OH280680 9.772 4.544 1.821 0.0518 0.3274 0.2376 36594TIP3 H180681 9.733 4.576 1.740 1.3959 0.1839 -0.4963 36594TIP3 H280682 9.716 4.580 1.890 -3.5510 -2.7078 -0.7536 36595TIP3 OH280683 1.520 2.893 6.248 0.1957 -0.2834 0.7188 36595TIP3 H180684 1.576 2.881 6.325 -0.8265 2.1989 1.9761 36595TIP3 H280685 1.431 2.891 6.283 -0.2957 0.7737 -0.3954 36596TIP3 OH280686 2.287 9.855 12.905 -0.2367 0.5864 0.2045 36596TIP3 H180687 2.377 9.871 12.933 -0.6792 2.4014 0.7347 36596TIP3 H280688 2.239 9.841 12.987 -0.4456 -0.4016 -0.0779 36597TIP3 OH280689 9.500 0.466 3.053 -0.1302 -0.4513 -0.0126 36597TIP3 H180690 9.557 0.414 2.996 0.3145 1.7681 -1.7198 36597TIP3 H280691 9.438 0.507 2.993 -0.9361 0.3929 1.3486 36598TIP3 OH280692 9.422 1.650 2.151 0.1579 0.0780 -0.0429 36598TIP3 H180693 9.369 1.723 2.183 -0.1436 -0.5048 0.8206 36598TIP3 H280694 9.358 1.586 2.121 0.4025 -0.1775 -0.0235 36599TIP3 OH280695 10.011 2.623 4.063 0.2346 -0.5064 -0.1936 36599TIP3 H180696 9.944 2.608 4.129 1.8051 -0.1774 1.5826 36599TIP3 H280697 10.019 2.719 4.057 1.4457 -0.5323 0.6373 36600TIP3 OH280698 11.299 2.208 6.479 -0.1203 -0.4994 -0.3729 36600TIP3 H180699 11.326 2.164 6.398 1.1256 -0.1853 -0.1363 36600TIP3 H280700 11.370 2.192 6.540 0.1245 1.4207 -0.1262 36601TIP3 OH280701 10.598 7.849 0.511 -0.3882 -0.2508 0.2515 36601TIP3 H180702 10.512 7.824 0.545 -0.1925 -0.1329 0.8441 36601TIP3 H280703 10.652 7.863 0.589 -0.2720 1.2421 -0.0605 36602TIP3 OH280704 7.359 7.778 0.308 -0.1937 0.3072 0.3847 36602TIP3 H180705 7.317 7.863 0.319 -2.0381 -0.4900 0.0486 36602TIP3 H280706 7.377 7.748 0.397 -1.4607 0.1850 0.6232 36603TIP3 OH280707 11.181 0.448 13.309 -0.3904 -0.1001 0.7285 36603TIP3 H180708 11.247 0.510 13.341 -0.0123 -0.1465 0.0510 36603TIP3 H280709 11.187 0.453 13.214 -0.9367 -0.5668 0.6635 36604TIP3 OH280710 5.747 1.796 3.132 -0.5149 -0.1182 0.2520 36604TIP3 H180711 5.740 1.874 3.188 1.5943 -0.5490 1.2262 36604TIP3 H280712 5.841 1.778 3.128 -0.8701 -1.9735 -0.8727 36605TIP3 OH280713 9.814 5.676 13.123 -0.0159 -0.2852 -0.3867 36605TIP3 H180714 9.855 5.737 13.185 -2.1666 0.7864 0.0903 36605TIP3 H280715 9.861 5.690 13.041 1.7926 -0.5226 0.5620 36606TIP3 OH280716 4.760 9.776 0.889 0.0332 -0.2071 0.2813 36606TIP3 H180717 4.778 9.684 0.912 -0.1620 -0.3782 -0.2368 36606TIP3 H280718 4.827 9.826 0.936 0.4410 -0.6544 0.1812 36607TIP3 OH280719 10.756 3.998 9.435 -0.0556 -0.2249 -0.1496 36607TIP3 H180720 10.673 4.044 9.425 -0.0685 -0.2382 -0.1057 36607TIP3 H280721 10.821 4.067 9.445 -0.1908 -0.2329 0.8009 36608TIP3 OH280722 8.174 2.650 0.866 -0.7489 -0.3649 0.7444 36608TIP3 H180723 8.168 2.558 0.843 0.2668 -0.3931 0.5275 36608TIP3 H280724 8.092 2.688 0.836 -0.8015 -1.0280 0.0109 36609TIP3 OH280725 10.122 5.889 2.782 -0.7481 0.2316 -0.2531 36609TIP3 H180726 10.173 5.812 2.756 -0.7385 0.6101 -1.3898 36609TIP3 H280727 10.187 5.948 2.819 -0.7443 -0.2572 0.5609 36610TIP3 OH280728 0.160 8.425 10.255 0.4164 0.0037 -0.4783 36610TIP3 H180729 0.206 8.473 10.187 0.2436 1.8588 0.6493 36610TIP3 H280730 0.069 8.420 10.225 0.6687 -0.7063 -1.1493 36611TIP3 OH280731 1.164 9.476 14.094 -0.4794 0.1902 -0.1359 36611TIP3 H180732 1.123 9.495 14.178 -0.5043 -1.5564 0.2970 36611TIP3 H280733 1.114 9.402 14.059 0.4029 -0.0122 -1.0184 36612TIP3 OH280734 6.665 1.089 14.324 -0.1512 0.0711 0.5596 36612TIP3 H180735 6.662 0.997 14.350 -0.1678 0.4822 2.1068 36612TIP3 H280736 6.681 1.137 14.405 0.5915 1.3979 -0.3244 36613TIP3 OH280737 7.787 3.544 1.028 0.0480 -0.3130 0.1061 36613TIP3 H180738 7.877 3.559 1.001 0.0467 -0.4518 0.0207 36613TIP3 H280739 7.794 3.508 1.117 0.1341 -1.3041 -0.2850 36614TIP3 OH280740 11.967 5.493 3.656 0.5846 0.0951 0.1209 36614TIP3 H180741 12.045 5.450 3.689 0.5098 -0.2588 -0.1529 36614TIP3 H280742 11.934 5.434 3.588 -0.4604 -0.2527 0.8953 36615TIP3 OH280743 0.867 7.062 12.860 0.4610 -0.1397 -0.6221 36615TIP3 H180744 0.959 7.087 12.853 0.4935 -0.2232 -0.4990 36615TIP3 H280745 0.863 6.972 12.828 0.3811 -0.0512 -0.8589 36616TIP3 OH280746 7.446 9.671 3.297 -0.3273 -0.3109 0.0042 36616TIP3 H180747 7.512 9.729 3.335 0.1566 -1.4438 0.9664 36616TIP3 H280748 7.474 9.583 3.322 -2.7689 -0.7883 1.4510 36617TIP3 OH280749 8.659 9.001 0.719 0.7590 1.1619 -0.3182 36617TIP3 H180750 8.581 8.996 0.663 -0.2616 1.0465 1.0475 36617TIP3 H280751 8.675 9.095 0.729 1.8832 1.1884 -1.9957 36618TIP3 OH280752 10.208 11.081 5.419 -0.3590 0.3215 0.4631 36618TIP3 H180753 10.179 11.172 5.416 0.1627 0.4874 0.3328 36618TIP3 H280754 10.298 11.084 5.386 -0.7247 -0.3986 -0.6204 36619TIP3 OH280755 2.511 1.949 11.045 0.2234 -0.5500 0.1621 36619TIP3 H180756 2.429 1.984 11.009 1.0810 -1.1339 -2.6169 36619TIP3 H280757 2.552 2.025 11.087 -1.2795 -0.0385 0.8032 36620TIP3 OH280758 2.172 3.287 13.661 0.3466 -0.0914 0.2838 36620TIP3 H180759 2.096 3.340 13.636 0.4567 0.4143 0.9654 36620TIP3 H280760 2.138 3.199 13.675 0.5206 -0.8114 -3.0523 36621TIP3 OH280761 1.059 2.053 13.335 0.1755 -0.3171 0.1544 36621TIP3 H180762 1.067 2.066 13.429 2.3457 0.5397 -0.0894 36621TIP3 H280763 0.967 2.067 13.316 -0.6893 -2.3145 2.3609 36622TIP3 OH280764 7.153 4.161 11.686 -0.0194 -0.2564 -0.1226 36622TIP3 H180765 7.125 4.074 11.658 0.7364 0.0064 -1.8143 36622TIP3 H280766 7.092 4.184 11.756 -1.2545 -1.4765 -0.7397 36623TIP3 OH280767 9.564 2.035 10.277 -0.2120 -0.0133 -0.3504 36623TIP3 H180768 9.479 1.992 10.265 -0.6946 1.1257 -1.1873 36623TIP3 H280769 9.586 2.018 10.369 -0.6312 -1.5648 -0.5113 36624TIP3 OH280770 4.688 6.397 11.413 -0.0036 -0.4607 -0.2138 36624TIP3 H180771 4.631 6.319 11.419 1.4719 -1.6894 -1.2725 36624TIP3 H280772 4.775 6.365 11.436 1.0171 0.3804 -2.5549 36625TIP3 OH280773 5.273 5.921 13.293 -0.0474 0.2037 0.1815 36625TIP3 H180774 5.251 5.897 13.383 0.9315 -1.6645 -0.0192 36625TIP3 H280775 5.303 5.839 13.254 1.8507 1.4546 -1.1407 36626TIP3 OH280776 10.306 8.292 12.209 0.1774 0.4509 -0.7520 36626TIP3 H180777 10.353 8.299 12.292 1.1066 0.0876 -1.2287 36626TIP3 H280778 10.349 8.354 12.151 -1.3697 1.7390 -0.5890 36627TIP3 OH280779 3.659 0.078 3.383 0.5583 0.2333 -0.4134 36627TIP3 H180780 3.662 0.106 3.475 0.0569 -0.1058 -0.2923 36627TIP3 H280781 3.666 12.106 3.387 2.1809 0.3096 -0.8172 36628TIP3 OH280782 11.445 1.643 2.842 -0.8387 0.1850 0.0999 36628TIP3 H180783 11.515 1.708 2.847 -0.7379 0.0084 1.4008 36628TIP3 H280784 11.371 1.684 2.888 -1.1776 -0.1397 -0.1478 36629TIP3 OH280785 8.662 5.691 13.815 -0.2525 0.2498 -0.0042 36629TIP3 H180786 8.709 5.698 13.898 -0.3616 -0.8301 0.1652 36629TIP3 H280787 8.628 5.602 13.814 0.4691 -0.0519 -1.5921 36630TIP3 OH280788 5.715 7.007 11.094 0.2039 -0.0282 0.4774 36630TIP3 H180789 5.627 7.039 11.075 0.9090 1.2694 -0.8230 36630TIP3 H280790 5.771 7.084 11.085 1.5154 -0.8869 0.9855 36631TIP3 OH280791 5.744 7.416 12.510 0.3884 -0.0641 0.3984 36631TIP3 H180792 5.833 7.411 12.544 -0.2823 -0.8314 2.1486 36631TIP3 H280793 5.741 7.349 12.441 1.0160 -0.4215 0.7065 36632TIP3 OH280794 7.129 8.052 2.884 -0.1260 -0.4342 -0.1762 36632TIP3 H180795 7.154 8.138 2.850 -0.3330 -0.4675 -0.4147 36632TIP3 H280796 7.037 8.062 2.907 -0.4302 -0.8878 -1.1635 36633TIP3 OH280797 7.291 11.121 10.184 -0.5311 0.0836 -0.7675 36633TIP3 H180798 7.237 11.085 10.255 -0.9648 0.0159 -1.1292 36633TIP3 H280799 7.246 11.095 10.104 -0.9977 1.6235 -1.0429 36634TIP3 OH280800 11.023 3.773 10.780 0.1299 -0.3529 -0.3071 36634TIP3 H180801 11.087 3.703 10.767 0.0891 -0.4954 0.2324 36634TIP3 H280802 11.050 3.815 10.861 0.5609 0.7092 -0.9811 36635TIP3 OH280803 0.054 0.079 0.298 0.2569 0.1967 -0.4401 36635TIP3 H180804 12.123 0.000 0.294 1.5110 -0.6840 -1.1072 36635TIP3 H280805 0.117 0.067 0.227 -0.8051 2.8191 -1.9711 36636TIP3 OH280806 11.036 8.826 0.256 -0.2598 -0.4906 0.3984 36636TIP3 H180807 11.126 8.817 0.289 0.4119 -0.6604 -1.3548 36636TIP3 H280808 11.015 8.739 0.221 -0.7216 -0.1814 -0.1003 36637TIP3 OH280809 2.224 7.153 5.152 -0.0074 0.2789 -0.2338 36637TIP3 H180810 2.227 7.158 5.247 2.4466 -0.3957 -0.2228 36637TIP3 H280811 2.295 7.210 5.122 1.0961 -1.6767 -1.5196 36638TIP3 OH280812 2.883 9.569 10.632 0.0188 0.3529 -0.3956 36638TIP3 H180813 2.969 9.527 10.641 -0.3808 -0.1772 1.1832 36638TIP3 H280814 2.833 9.508 10.577 -0.1464 -0.6664 0.8281 36639TIP3 OH280815 3.787 1.579 13.152 0.4874 0.0172 -0.0058 36639TIP3 H180816 3.840 1.543 13.222 0.2659 -0.7858 -0.2392 36639TIP3 H280817 3.830 1.661 13.129 1.8053 -0.7419 -0.3866 36640TIP3 OH280818 11.572 5.327 14.310 -0.1965 -0.4616 -0.1345 36640TIP3 H180819 11.539 5.406 14.354 -1.3226 -0.7063 -0.5168 36640TIP3 H280820 11.512 5.258 14.336 1.6936 -1.5761 1.4670 36641TIP3 OH280821 10.406 4.817 10.310 -0.5574 -0.1414 0.4008 36641TIP3 H180822 10.422 4.740 10.365 1.2269 0.7496 1.2054 36641TIP3 H280823 10.493 4.841 10.276 -1.4893 -0.2553 -2.3282 36642TIP3 OH280824 11.205 1.535 13.189 1.3356 -0.0916 -0.2544 36642TIP3 H180825 11.265 1.554 13.261 1.8783 1.0507 -0.9685 36642TIP3 H280826 11.211 1.612 13.132 -1.0682 0.2275 -0.1967 36643TIP3 OH280827 12.069 10.351 11.260 0.1091 0.0228 -0.7972 36643TIP3 H180828 0.014 10.372 11.324 -0.4690 -0.3076 -0.0579 36643TIP3 H280829 12.034 10.267 11.289 -0.3593 0.0111 -1.3870 36644TIP3 OH280830 7.262 10.508 13.136 -0.5232 0.4151 0.6759 36644TIP3 H180831 7.225 10.431 13.180 2.0482 -1.1305 0.3748 36644TIP3 H280832 7.302 10.559 13.207 1.3252 -0.7115 0.5022 36645TIP3 OH280833 10.589 0.180 12.088 0.1107 -0.8261 -0.7271 36645TIP3 H180834 10.606 0.260 12.038 0.2665 -1.0069 -0.9721 36645TIP3 H280835 10.642 0.190 12.168 0.1165 -0.6780 -0.7489 36646TIP3 OH280836 7.254 10.077 12.873 -0.0610 -0.2051 0.2938 36646TIP3 H180837 7.255 10.087 12.778 0.4845 0.2675 0.3451 36646TIP3 H280838 7.331 10.023 12.893 -0.3063 -0.5045 0.4510 36647TIP3 OH280839 7.315 2.192 10.968 0.3447 -0.8253 0.2507 36647TIP3 H180840 7.360 2.110 10.989 4.2582 0.9172 -0.3128 36647TIP3 H280841 7.333 2.206 10.875 -0.6311 0.4577 0.2317 36648TIP3 OH280842 6.082 1.525 0.970 0.0097 -0.0656 -0.0605 36648TIP3 H180843 6.068 1.442 0.926 1.6979 -0.2988 -0.2216 36648TIP3 H280844 6.009 1.533 1.031 0.1716 -1.9753 0.4181 36649TIP3 OH280845 8.464 3.700 13.594 -0.0948 -0.8868 0.7153 36649TIP3 H180846 8.459 3.730 13.684 0.4402 -0.6250 0.6615 36649TIP3 H280847 8.555 3.671 13.583 -0.6163 -2.6850 0.8223 36650TIP3 OH280848 1.347 4.567 12.274 -0.0540 -0.2001 -0.9178 36650TIP3 H180849 1.304 4.634 12.328 1.3104 0.8564 -1.0946 36650TIP3 H280850 1.384 4.506 12.337 0.3716 0.2927 -0.6785 36651TIP3 OH280851 9.268 10.064 1.706 -0.4762 -0.1674 0.5669 36651TIP3 H180852 9.211 10.140 1.699 -1.9655 -1.3272 -0.6198 36651TIP3 H280853 9.353 10.094 1.674 -1.2671 0.7773 -0.7274 36652TIP3 OH280854 8.085 6.479 15.043 -0.2260 -0.4091 0.2216 36652TIP3 H180855 8.168 6.461 15.088 -0.6079 0.5954 1.3736 36652TIP3 H280856 8.100 6.563 14.999 0.1735 -1.4145 -1.6708 36653TIP3 OH280857 3.382 1.489 11.996 0.2098 0.1473 0.1445 36653TIP3 H180858 3.459 1.440 11.968 -0.4529 -0.0605 -1.4549 36653TIP3 H280859 3.409 1.534 12.076 2.1840 0.5854 -0.7136 36654TIP3 OH280860 2.158 6.948 13.564 -0.2762 0.2908 0.0017 36654TIP3 H180861 2.127 6.948 13.473 0.3112 0.7356 -0.2073 36654TIP3 H280862 2.241 6.996 13.561 0.9558 -1.6988 0.3774 36655TIP3 OH280863 8.856 3.557 3.816 0.0691 0.2762 0.2184 36655TIP3 H180864 8.930 3.573 3.757 1.1531 1.5728 1.8459 36655TIP3 H280865 8.850 3.462 3.822 0.7083 0.1336 -1.0109 36656TIP3 OH280866 4.450 9.071 0.177 0.3775 0.1757 0.4340 36656TIP3 H180867 4.354 9.074 0.170 -0.0038 1.8626 4.1462 36656TIP3 H280868 4.480 9.058 0.087 -3.2931 0.3615 -0.9824 36657TIP3 OH280869 11.295 10.856 10.738 -0.2850 0.2094 -0.3884 36657TIP3 H180870 11.236 10.927 10.713 0.1935 0.1763 -1.6871 36657TIP3 H280871 11.241 10.796 10.790 -1.2220 0.4960 -1.0194 36658TIP3 OH280872 9.447 8.702 3.547 0.2584 -0.5166 -0.2439 36658TIP3 H180873 9.448 8.609 3.570 0.3184 -0.4887 -0.1350 36658TIP3 H280874 9.382 8.740 3.606 -0.8217 -0.7386 -1.2429 36659TIP3 OH280875 0.103 5.860 11.886 -0.7344 0.3879 0.4734 36659TIP3 H180876 0.145 5.792 11.939 0.4540 -0.0895 -1.0039 36659TIP3 H280877 0.015 5.826 11.869 -0.7655 0.0645 1.2371 36660TIP3 OH280878 4.235 0.404 11.299 0.1619 -0.3871 1.1058 36660TIP3 H180879 4.190 0.335 11.250 -1.4644 0.4312 1.3909 36660TIP3 H280880 4.257 0.364 11.383 -0.4645 -0.6646 1.1389 36661TIP3 OH280881 8.108 5.720 13.913 0.0048 -0.0732 0.0437 36661TIP3 H180882 8.136 5.741 13.824 -0.4546 1.6566 0.2855 36661TIP3 H280883 8.176 5.758 13.969 -0.4175 0.0391 0.4789 36662TIP3 OH280884 10.603 9.621 10.646 0.2249 -0.1093 0.4693 36662TIP3 H180885 10.540 9.566 10.600 -0.1159 0.9195 -0.3325 36662TIP3 H280886 10.689 9.586 10.620 0.0160 -0.2571 -0.0346 36663TIP3 OH280887 1.473 10.717 14.206 -0.1583 -0.1491 -0.2886 36663TIP3 H180888 1.399 10.755 14.253 0.7517 0.8924 0.3767 36663TIP3 H280889 1.541 10.785 14.210 1.9143 -2.1336 1.8319 36664TIP3 OH280890 9.142 1.875 0.573 -0.1677 -0.1711 0.4740 36664TIP3 H180891 9.108 1.949 0.523 1.8824 0.7066 0.3239 36664TIP3 H280892 9.132 1.901 0.664 -0.1936 -0.0548 0.4385 36665TIP3 OH280893 0.259 10.503 0.664 0.5456 -0.5224 0.1316 36665TIP3 H180894 0.226 10.417 0.692 -2.7914 0.1198 -1.3225 36665TIP3 H280895 0.291 10.488 0.575 0.6017 -0.3943 0.1305 36666TIP3 OH280896 4.344 0.609 15.209 0.2886 -0.4583 -0.0389 36666TIP3 H180897 4.416 0.664 15.241 0.0565 -0.2862 0.1914 36666TIP3 H280898 4.346 0.531 15.264 -1.1877 0.5780 1.5876 36667TIP3 OH280899 1.603 2.490 15.335 -0.4797 -0.7696 -0.0999 36667TIP3 H180900 1.538 2.439 15.383 -1.5411 0.2052 -0.4788 36667TIP3 H280901 1.559 2.516 15.254 -0.7340 2.4275 0.9274 36668TIP3 OH280902 7.251 11.100 1.131 -0.0263 0.2103 -0.1996 36668TIP3 H180903 7.191 11.073 1.201 0.4140 -2.1599 -0.6529 36668TIP3 H280904 7.338 11.090 1.169 0.2346 -1.5166 -1.1607 36669TIP3 OH280905 3.570 0.137 1.519 0.3627 -0.4454 0.2723 36669TIP3 H180906 3.555 0.229 1.499 0.1437 -0.7221 -0.9115 36669TIP3 H280907 3.513 0.119 1.594 1.1856 0.6246 1.1839 36670TIP3 OH280908 7.828 3.137 13.385 0.0537 0.0931 -0.3340 36670TIP3 H180909 7.780 3.073 13.333 0.1560 0.0765 -0.4066 36670TIP3 H280910 7.768 3.159 13.457 0.7452 -1.5423 0.8130 36671TIP3 OH280911 10.658 7.619 3.438 -0.0649 0.1474 -0.3204 36671TIP3 H180912 10.744 7.577 3.444 -1.2204 -2.3806 0.0830 36671TIP3 H280913 10.649 7.668 3.519 0.5623 -0.5136 0.1616 36672TIP3 OH280914 5.115 1.010 1.666 0.1659 -0.1237 0.2279 36672TIP3 H180915 5.086 1.100 1.680 -0.5916 -0.2987 -0.1347 36672TIP3 H280916 5.204 1.018 1.634 0.4159 0.4552 1.0263 36673TIP3 OH280917 11.679 4.774 3.058 -0.0544 -0.2876 -0.6455 36673TIP3 H180918 11.742 4.702 3.059 0.7277 0.3248 1.8945 36673TIP3 H280919 11.594 4.730 3.067 0.2653 -0.9680 -0.8710 36674TIP3 OH280920 9.825 2.348 9.209 -0.0768 -0.3772 0.0748 36674TIP3 H180921 9.862 2.368 9.123 0.5903 -0.2108 0.3914 36674TIP3 H280922 9.873 2.271 9.239 -1.3633 -1.3680 -0.3429 36675TIP3 OH280923 9.087 4.744 10.697 -0.1026 -0.2900 0.1200 36675TIP3 H180924 9.071 4.659 10.738 0.2731 0.0748 1.0441 36675TIP3 H280925 9.020 4.750 10.628 -1.4053 -0.4861 1.3148 36676TIP3 OH280926 2.220 9.952 14.488 -0.4285 -0.3507 0.4592 36676TIP3 H180927 2.283 9.882 14.501 -0.3787 -1.0207 -2.4969 36676TIP3 H280928 2.271 10.032 14.496 0.4547 -0.8346 -0.1690 36677TIP3 OH280929 6.762 2.433 3.551 -0.1604 -0.1487 0.1814 36677TIP3 H180930 6.746 2.445 3.457 -0.3553 0.8807 0.3346 36677TIP3 H280931 6.676 2.413 3.588 -0.0050 -1.0563 0.0825 36678TIP3 OH280932 9.352 3.307 14.599 0.0990 0.1009 -0.2030 36678TIP3 H180933 9.394 3.335 14.518 1.3895 -0.8757 0.0938 36678TIP3 H280934 9.420 3.316 14.665 -1.0533 1.2636 0.8811 36679TIP3 OH280935 3.562 10.665 13.366 0.4795 -0.4803 0.3957 36679TIP3 H180936 3.592 10.624 13.447 -0.5881 -1.5161 0.2958 36679TIP3 H280937 3.505 10.736 13.395 0.2559 -0.7250 0.5615 36680TIP3 OH280938 8.107 0.445 2.023 -0.1274 -0.9012 -0.0874 36680TIP3 H180939 8.164 0.503 2.074 -0.6920 0.5382 -1.0219 36680TIP3 H280940 8.020 0.459 2.059 -0.3265 -0.8627 -0.5685 36681TIP3 OH280941 2.293 3.580 12.729 -0.3718 0.3021 0.3459 36681TIP3 H180942 2.253 3.549 12.648 0.6256 0.2232 -0.1392 36681TIP3 H280943 2.342 3.659 12.703 0.8750 -0.3544 0.6263 36682TIP3 OH280944 4.284 0.604 3.850 0.2061 0.3608 0.2229 36682TIP3 H180945 4.228 0.679 3.827 0.7889 0.9204 0.5908 36682TIP3 H280946 4.271 0.593 3.944 0.1673 0.0328 0.1792 36683TIP3 OH280947 1.911 0.663 5.333 -0.2978 -0.7939 -0.5104 36683TIP3 H180948 1.891 0.744 5.380 0.0460 -0.6353 -0.6328 36683TIP3 H280949 1.984 0.625 5.381 -1.8668 -2.1766 0.8811 36684TIP3 OH280950 9.266 11.671 9.826 -0.7834 -0.6953 0.3330 36684TIP3 H180951 9.331 11.601 9.833 -0.2228 -0.0785 1.6787 36684TIP3 H280952 9.193 11.641 9.881 0.1892 0.5072 2.3944 36685TIP3 OH280953 3.442 12.080 4.587 0.0983 -0.1999 -0.0294 36685TIP3 H180954 3.374 12.030 4.632 -1.0619 0.3604 -1.1202 36685TIP3 H280955 3.462 0.028 4.648 0.7729 -1.1624 0.9230 36686TIP3 OH280956 10.286 9.979 13.629 0.1220 0.4753 -0.1216 36686TIP3 H180957 10.368 10.008 13.589 -0.1739 0.0998 -1.0384 36686TIP3 H280958 10.243 10.060 13.658 0.9543 0.6474 0.6664 36687TIP3 OH280959 2.259 11.210 1.463 -0.2248 0.1407 -0.2418 36687TIP3 H180960 2.203 11.248 1.395 1.1298 -0.0909 -1.5310 36687TIP3 H280961 2.252 11.271 1.536 -1.4060 0.6043 -0.7064 36688TIP3 OH280962 9.547 8.015 12.789 0.8660 -0.2114 0.0179 36688TIP3 H180963 9.622 8.057 12.745 -0.2203 -0.6222 -2.3451 36688TIP3 H280964 9.477 8.018 12.724 -1.2509 0.2571 2.2062 36689TIP3 OH280965 1.306 0.416 1.320 -0.7050 -0.3217 0.2719 36689TIP3 H180966 1.349 0.497 1.291 -0.4824 -0.8654 -0.9889 36689TIP3 H280967 1.368 0.347 1.298 -1.9848 -1.0795 -1.1814 36690TIP3 OH280968 5.101 1.514 1.765 -0.2424 0.3857 0.6228 36690TIP3 H180969 5.098 1.549 1.854 -0.4477 -0.3000 0.8933 36690TIP3 H280970 5.159 1.574 1.717 -0.0635 0.7087 1.2374 36691TIP3 OH280971 10.152 11.377 13.548 -0.4214 -0.3307 -0.3750 36691TIP3 H180972 10.064 11.383 13.510 -0.2571 -3.0691 -1.4119 36691TIP3 H280973 10.211 11.398 13.476 -0.1933 -0.0651 -0.1124 36692TIP3 OH280974 3.615 4.822 1.134 0.0701 0.4328 -0.3182 36692TIP3 H180975 3.592 4.915 1.139 -0.3877 0.4079 -1.6631 36692TIP3 H280976 3.614 4.802 1.040 0.3806 -0.8834 -0.0579 36693TIP3 OH280977 10.549 4.308 12.800 -0.2288 0.1732 0.6563 36693TIP3 H180978 10.468 4.258 12.794 -1.0098 1.4304 0.2485 36693TIP3 H280979 10.545 4.369 12.726 1.6331 -0.4801 -0.0559 36694TIP3 OH280980 7.874 7.640 11.928 -0.4107 0.3320 -0.2975 36694TIP3 H180981 7.885 7.725 11.885 -2.4780 0.8695 0.1504 36694TIP3 H280982 7.780 7.627 11.933 -0.1843 -2.5019 -1.2805 36695TIP3 OH280983 7.067 6.973 12.530 0.1758 -0.3901 0.0362 36695TIP3 H180984 7.026 6.959 12.615 0.2731 1.3675 0.4225 36695TIP3 H280985 7.004 7.027 12.482 0.7291 -0.1910 -0.4762 36696TIP3 OH280986 12.055 8.827 2.171 -0.1150 0.2705 -0.0055 36696TIP3 H180987 12.085 8.914 2.144 -1.2176 0.6185 -0.1515 36696TIP3 H280988 12.036 8.836 2.264 0.0643 0.0885 0.0518 36697TIP3 OH280989 11.919 6.288 0.337 -0.1528 -0.3005 -0.4336 36697TIP3 H180990 11.879 6.202 0.355 0.1062 -0.7534 -1.8896 36697TIP3 H280991 11.993 6.293 0.397 -1.9351 0.2691 1.8548 36698TIP3 OH280992 10.819 8.024 0.214 0.3482 -0.6675 -0.3808 36698TIP3 H180993 10.827 8.108 0.261 0.3842 -1.9487 2.0684 36698TIP3 H280994 10.736 8.030 0.167 0.7795 1.0604 -0.9977 36699TIP3 OH280995 11.793 0.411 2.560 -0.0274 0.0913 -0.3471 36699TIP3 H180996 11.769 0.392 2.469 -0.5452 -0.3339 -0.1280 36699TIP3 H280997 11.740 0.350 2.612 1.3880 -0.7350 0.1819 36700TIP3 OH280998 2.139 1.635 15.071 0.1712 0.5197 -0.6498 36700TIP3 H180999 2.082 1.564 15.100 0.3604 0.3175 -0.7653 36700TIP3 H281000 2.193 1.596 15.003 1.3674 0.3188 0.3596 36701TIP3 OH281001 7.543 0.735 3.830 0.6475 -0.0572 -0.2153 36701TIP3 H181002 7.604 0.783 3.775 -2.3074 2.1302 -1.8645 36701TIP3 H281003 7.504 0.801 3.887 -1.3845 -1.0112 -0.4149 36702TIP3 OH281004 7.299 3.093 0.908 -0.1592 -0.0504 -0.2633 36702TIP3 H181005 7.241 3.040 0.963 0.1799 -0.7558 -0.5706 36702TIP3 H281006 7.340 3.155 0.969 -0.2898 -0.3803 0.1626 36703TIP3 OH281007 7.779 0.808 3.032 0.2803 0.2083 0.3737 36703TIP3 H181008 7.818 0.866 2.966 -0.7693 1.7333 1.0581 36703TIP3 H281009 7.720 0.752 2.982 0.8912 0.0808 -0.2256 36704TIP3 OH281010 5.985 1.862 3.778 -0.2672 0.8510 -0.2040 36704TIP3 H181011 5.919 1.834 3.714 -1.0768 2.0287 0.0949 36704TIP3 H281012 6.067 1.863 3.729 -0.5486 -0.1304 -0.7148 36705TIP3 OH281013 6.672 1.577 0.310 -0.5063 -0.0099 0.2977 36705TIP3 H181014 6.581 1.604 0.320 -0.5432 0.5267 -1.2296 36705TIP3 H281015 6.669 1.482 0.298 -1.0263 0.1705 -1.2233 36706TIP3 OH281016 1.523 1.699 10.317 0.2727 -0.0022 0.3966 36706TIP3 H181017 1.574 1.774 10.285 0.3911 0.0514 0.7083 36706TIP3 H281018 1.455 1.687 10.251 -1.3715 2.0176 1.6012 36707TIP3 OH281019 2.399 8.697 11.073 -0.3216 -0.4884 0.0081 36707TIP3 H181020 2.425 8.606 11.085 -0.3082 -0.7910 -2.0427 36707TIP3 H281021 2.391 8.731 11.162 2.7712 -1.5777 0.8236 36708TIP3 OH281022 0.369 9.927 11.335 -0.0015 -0.5470 0.7912 36708TIP3 H181023 0.341 9.857 11.276 0.1743 -0.9998 1.2401 36708TIP3 H281024 0.437 9.973 11.287 0.1916 -0.9576 0.6685 36709TIP3 OH281025 1.920 7.843 14.095 0.2056 -0.3792 -0.0688 36709TIP3 H181026 1.920 7.905 14.022 -0.9810 -2.3559 -1.8672 36709TIP3 H281027 1.952 7.761 14.057 2.7933 -0.6966 2.4776 36710TIP3 OH281028 10.453 4.869 11.455 0.2561 0.4040 0.1976 36710TIP3 H181029 10.385 4.882 11.389 0.6690 -1.5477 -0.6781 36710TIP3 H281030 10.503 4.950 11.455 -1.3175 1.4123 -0.0040 36711TIP3 OH281031 11.229 7.289 10.141 0.0999 -0.5538 0.0616 36711TIP3 H181032 11.167 7.221 10.113 -0.7262 0.0630 0.3580 36711TIP3 H281033 11.275 7.314 10.061 -1.4276 0.3740 -0.5848 36712TIP3 OH281034 0.233 7.729 10.735 0.2496 -0.2240 -0.1944 36712TIP3 H181035 0.297 7.692 10.796 -0.0484 0.5327 0.5936 36712TIP3 H281036 0.190 7.799 10.784 -1.0617 -0.5903 -0.7653 36713TIP3 OH281037 9.982 4.180 5.104 -0.1919 -0.4419 0.4097 36713TIP3 H181038 10.038 4.210 5.175 0.1763 -0.8143 0.2796 36713TIP3 H281039 10.032 4.200 5.024 -0.0500 -1.1683 0.3129 36714TIP3 OH281040 3.093 6.545 13.940 -0.7733 0.5188 0.4397 36714TIP3 H181041 3.108 6.492 14.019 -0.0722 0.0476 -0.0002 36714TIP3 H281042 2.999 6.564 13.942 -1.3554 -1.9041 -0.1011 36715TIP3 OH281043 1.819 10.224 13.012 -0.4865 0.1945 0.3587 36715TIP3 H181044 1.869 10.304 13.029 -1.9021 1.4634 -1.1009 36715TIP3 H281045 1.826 10.173 13.093 1.0005 1.4812 1.0862 36716TIP3 OH281046 4.474 10.013 3.427 0.0439 -0.2536 0.4886 36716TIP3 H181047 4.495 10.065 3.349 0.3632 1.4385 1.6415 36716TIP3 H281048 4.523 10.055 3.497 -0.3968 -1.6152 1.6480 36717TIP3 OH281049 9.269 7.761 2.055 0.1245 -0.1682 0.3709 36717TIP3 H181050 9.277 7.666 2.050 0.1571 -0.4838 3.9645 36717TIP3 H281051 9.178 7.776 2.082 -0.0496 0.8815 -0.7209 36718TIP3 OH281052 5.338 10.785 5.456 0.0114 -0.6057 0.0790 36718TIP3 H181053 5.312 10.726 5.526 0.6510 -0.1641 0.7103 36718TIP3 H281054 5.432 10.799 5.470 0.4381 -1.5358 -1.6564 36719TIP3 OH281055 3.464 0.428 13.863 -0.5878 0.2233 -0.2499 36719TIP3 H181056 3.534 0.366 13.841 -1.1031 -0.6414 0.4874 36719TIP3 H281057 3.501 0.514 13.842 0.6458 -0.2225 -0.0036 36720TIP3 OH281058 8.165 0.411 15.344 -0.4016 0.1368 0.0883 36720TIP3 H181059 8.234 0.457 15.295 2.4339 -2.8104 0.9776 36720TIP3 H281060 8.190 0.419 15.436 0.0319 -2.6870 0.3149 36721TIP3 OH281061 4.048 11.455 14.270 0.8015 0.0030 -0.4530 36721TIP3 H181062 3.986 11.434 14.340 0.8449 0.1019 -0.3845 36721TIP3 H281063 4.098 11.529 14.304 0.4238 0.4280 -0.8262 36722TIP3 OH281064 11.272 4.346 3.901 -0.5935 -0.2817 0.2897 36722TIP3 H181065 11.210 4.295 3.850 0.8214 -0.9066 -0.8654 36722TIP3 H281066 11.335 4.282 3.935 0.6282 0.5389 -0.3331 36723TIP3 OH281067 1.214 0.433 2.139 0.1303 -0.5571 -0.2332 36723TIP3 H181068 1.256 0.413 2.223 -0.8605 0.1655 0.4618 36723TIP3 H281069 1.123 0.451 2.163 0.2929 1.7886 -1.1792 36724TIP3 OH281070 8.377 1.193 14.687 0.1008 -0.1747 0.2718 36724TIP3 H181071 8.300 1.249 14.686 -0.5898 -1.0223 1.9391 36724TIP3 H281072 8.429 1.224 14.761 1.0267 -0.0748 -0.3988 36725TIP3 OH281073 3.349 10.026 14.775 -0.3368 -0.0952 1.1091 36725TIP3 H181074 3.258 10.053 14.771 -0.8014 -1.7288 -2.0587 36725TIP3 H281075 3.347 9.939 14.816 -0.3056 -0.4486 0.3695 36726TIP3 OH281076 5.159 3.951 2.323 0.4895 -0.4912 0.1166 36726TIP3 H181077 5.255 3.947 2.318 0.4769 -3.2143 0.4059 36726TIP3 H281078 5.131 3.934 2.233 0.2296 1.6227 -0.2413 36727TIP3 OH281079 11.653 2.454 0.338 0.1432 -0.3299 0.1441 36727TIP3 H181080 11.603 2.492 0.411 1.1295 0.9254 0.1953 36727TIP3 H281081 11.744 2.463 0.364 0.5583 0.8050 -1.5516 36728TIP3 OH281082 0.958 3.033 13.842 -0.3320 -0.3799 -0.3725 36728TIP3 H181083 0.868 3.019 13.813 0.2381 -1.6047 -1.6836 36728TIP3 H281084 0.971 3.127 13.835 -2.0939 0.1165 1.7724 36729TIP3 OH281085 8.507 1.999 4.502 -0.0321 0.2320 0.4252 36729TIP3 H181086 8.463 2.083 4.488 1.6477 0.9082 -1.2304 36729TIP3 H281087 8.591 2.023 4.542 0.2351 -0.7165 0.4542 36730TIP3 OH281088 4.485 0.275 4.383 0.4611 0.0255 -0.6003 36730TIP3 H181089 4.538 0.344 4.424 -0.3360 -0.1207 0.7364 36730TIP3 H281090 4.536 0.195 4.395 0.9055 0.1964 -1.2395 36731TIP3 OH281091 6.148 1.227 1.468 -0.0587 0.1543 -0.5014 36731TIP3 H181092 6.235 1.187 1.470 -0.5873 -1.1203 -1.5099 36731TIP3 H281093 6.164 1.320 1.457 1.1984 0.0764 0.5407 36732TIP3 OH281094 11.587 6.696 3.314 -0.1416 -0.4086 -0.7148 36732TIP3 H181095 11.534 6.768 3.279 0.7699 0.2324 -0.8248 36732TIP3 H281096 11.665 6.739 3.349 1.7562 -1.5354 -3.2277 36733TIP3 OH281097 6.946 5.965 14.190 -0.5033 -0.1822 -0.4594 36733TIP3 H181098 6.968 6.015 14.111 0.3810 -0.6263 -0.4995 36733TIP3 H281099 6.850 5.971 14.195 -0.6733 -0.9340 -2.0955 36734TIP3 OH281100 5.621 11.020 12.764 0.5691 0.2587 0.1801 36734TIP3 H181101 5.637 11.105 12.804 1.0703 0.0712 0.3812 36734TIP3 H281102 5.629 10.957 12.836 0.1451 0.0424 0.0454 36735TIP3 OH281103 9.697 10.890 1.000 0.6300 -0.3033 -0.0140 36735TIP3 H181104 9.642 10.884 1.078 1.2698 1.2965 0.5941 36735TIP3 H281105 9.653 10.835 0.935 -1.6183 0.8242 0.4841 36736TIP3 OH281106 3.500 11.215 9.199 -0.3467 -0.0812 0.4175 36736TIP3 H181107 3.455 11.148 9.250 -1.7765 0.7077 0.2581 36736TIP3 H281108 3.443 11.291 9.205 0.3790 0.5876 -0.8314 36737TIP3 OH281109 2.317 2.191 1.610 0.9285 -0.0348 0.4992 36737TIP3 H181110 2.338 2.204 1.703 -0.1480 0.1084 0.7396 36737TIP3 H281111 2.266 2.110 1.608 2.7327 -1.1929 -0.2613 36738TIP3 OH281112 1.246 5.513 11.745 0.3495 0.1260 -0.3075 36738TIP3 H181113 1.243 5.541 11.836 -0.0946 1.4388 -0.7081 36738TIP3 H281114 1.176 5.561 11.702 2.2809 1.7028 -1.9190 36739TIP3 OH281115 6.102 11.489 5.431 0.2542 -0.1189 -0.2464 36739TIP3 H181116 6.019 11.537 5.438 0.0434 -0.1243 -2.2751 36739TIP3 H281117 6.168 11.557 5.424 0.1488 -0.1032 -1.1838 36740TIP3 OH281118 2.898 10.391 10.251 -0.2900 0.1577 -0.0113 36740TIP3 H181119 2.947 10.331 10.195 -2.2544 -1.7151 0.1542 36740TIP3 H281120 2.954 10.404 10.327 -0.1087 -2.1101 0.2970 36741TIP3 OH281121 5.853 8.469 11.065 -0.3185 0.5581 -0.7312 36741TIP3 H181122 5.895 8.467 10.979 0.4048 -0.2574 -0.3691 36741TIP3 H281123 5.886 8.549 11.106 1.3188 -0.3199 -0.2568 36742TIP3 OH281124 8.601 7.521 11.480 -0.1881 -0.2880 0.0397 36742TIP3 H181125 8.633 7.439 11.517 0.1834 0.6480 1.9049 36742TIP3 H281126 8.507 7.506 11.466 0.3303 -1.9586 -2.4376 36743TIP3 OH281127 1.532 6.820 2.149 0.5544 -0.0573 0.6426 36743TIP3 H181128 1.446 6.785 2.127 0.2460 -0.0052 1.7034 36743TIP3 H281129 1.529 6.912 2.122 1.1464 -0.6223 -1.5604 36744TIP3 OH281130 9.956 11.741 12.225 -0.5055 -0.0571 -0.4080 36744TIP3 H181131 9.994 11.827 12.240 -0.6998 0.0047 -0.2626 36744TIP3 H281132 9.875 11.758 12.176 -0.1786 -0.2137 -1.0200 36745TIP3 OH281133 8.028 9.704 11.813 -0.1321 0.2078 -0.0952 36745TIP3 H181134 7.972 9.751 11.875 0.7126 1.3464 -0.1866 36745TIP3 H281135 8.078 9.772 11.768 0.3834 -0.7086 -0.9546 36746TIP3 OH281136 9.448 2.806 0.910 -0.2465 0.3164 -0.9630 36746TIP3 H181137 9.482 2.760 0.833 0.3202 3.8667 -3.0493 36746TIP3 H281138 9.354 2.788 0.910 0.0299 -1.2360 -1.3351 36747TIP3 OH281139 9.912 5.360 12.759 0.0990 0.1046 -0.1302 36747TIP3 H181140 9.878 5.437 12.805 -1.7051 -0.8891 0.2913 36747TIP3 H281141 9.859 5.288 12.791 3.2866 -1.7947 1.2855 36748TIP3 OH281142 5.602 6.534 5.389 -0.3055 0.0813 -0.6561 36748TIP3 H181143 5.524 6.545 5.335 -0.0034 -0.0650 -1.1318 36748TIP3 H281144 5.618 6.440 5.390 0.4075 0.1863 -1.3566 36749TIP3 OH281145 2.082 10.268 4.375 0.1638 0.1829 0.0258 36749TIP3 H181146 2.125 10.192 4.336 0.3925 0.2559 0.1351 36749TIP3 H281147 2.049 10.317 4.300 1.0156 0.5663 -0.1090 36750TIP3 OH281148 11.829 12.114 3.015 -0.2269 0.0353 0.2497 36750TIP3 H181149 11.858 12.056 2.945 0.1800 0.8854 -0.2981 36750TIP3 H281150 11.910 0.021 3.056 -0.4677 -1.0809 1.6374 36751TIP3 OH281151 4.014 4.832 12.267 -0.0940 -0.1004 -0.3399 36751TIP3 H181152 4.099 4.788 12.264 -0.6834 -1.2417 -1.0256 36751TIP3 H281153 3.976 4.804 12.349 0.8757 1.8249 0.8506 36752TIP3 OH281154 0.942 4.308 0.494 0.1500 0.0158 0.0436 36752TIP3 H181155 0.909 4.264 0.573 -2.5986 -0.8380 -1.4295 36752TIP3 H281156 0.944 4.400 0.518 0.4742 -0.3357 1.4638 36753TIP3 OH281157 10.824 10.900 0.917 0.1684 0.1416 -0.3472 36753TIP3 H181158 10.902 10.854 0.887 0.0935 0.5605 -1.2081 36753TIP3 H281159 10.857 10.962 0.983 0.6924 0.8385 -1.2344 36754TIP3 OH281160 6.938 3.359 15.260 -0.1342 -0.3108 0.2761 36754TIP3 H181161 6.845 3.381 15.259 -0.1581 -0.3466 -1.1561 36754TIP3 H281162 6.942 3.270 15.296 -0.5502 0.0274 1.1741 36755TIP3 OH281163 4.029 12.112 5.109 0.0257 -0.0195 -0.4625 36755TIP3 H181164 4.027 0.006 5.015 0.5238 0.3701 -0.4077 36755TIP3 H281165 4.112 12.066 5.122 0.2042 0.3891 -0.1398 36756TIP3 OH281166 4.767 5.016 0.720 -0.5102 0.5505 -0.0125 36756TIP3 H181167 4.755 4.943 0.659 -0.8663 0.4702 0.1489 36756TIP3 H281168 4.791 4.975 0.802 1.9359 0.7565 -0.5677 36757TIP3 OH281169 10.446 2.702 11.894 -0.5626 0.1632 0.0088 36757TIP3 H181170 10.378 2.654 11.847 -0.1472 -0.8176 0.3885 36757TIP3 H281171 10.516 2.638 11.909 -0.2053 0.7467 0.9757 36758TIP3 OH281172 10.435 7.091 10.667 -0.2523 -0.1467 0.0831 36758TIP3 H181173 10.432 7.025 10.598 -2.2958 -2.2303 1.9889 36758TIP3 H281174 10.501 7.058 10.729 -2.6103 -1.6117 2.0019 36759TIP3 OH281175 2.000 7.298 11.117 -0.1338 -0.0681 0.0648 36759TIP3 H181176 1.931 7.342 11.167 -1.1346 0.5792 -1.7857 36759TIP3 H281177 1.954 7.233 11.064 1.0232 -1.5107 0.7389 36760TIP3 OH281178 11.272 8.784 14.662 0.2602 -0.2335 -0.0377 36760TIP3 H181179 11.340 8.740 14.610 0.0222 -0.1543 -0.4249 36760TIP3 H281180 11.311 8.868 14.686 -0.6053 1.0228 -2.5565 36761TIP3 OH281181 4.474 6.152 2.121 0.4031 -0.0395 0.2881 36761TIP3 H181182 4.416 6.223 2.147 -1.6071 -1.9163 1.3107 36761TIP3 H281183 4.500 6.110 2.203 -1.3827 -2.5583 -0.2861 36762TIP3 OH281184 5.256 5.587 13.473 -0.1035 0.0970 0.2628 36762TIP3 H181185 5.324 5.637 13.518 -0.2218 1.0469 -0.5696 36762TIP3 H281186 5.305 5.535 13.408 0.1859 -2.0869 2.0897 36763TIP3 OH281187 1.057 11.835 14.554 -0.3612 0.3252 -0.1199 36763TIP3 H181188 1.062 11.754 14.504 2.0348 1.4046 -1.7922 36763TIP3 H281189 0.976 11.877 14.523 -2.4775 -1.9205 1.8443 36764TIP3 OH281190 1.835 10.881 2.477 -0.2474 -0.9488 -0.2688 36764TIP3 H181191 1.812 10.844 2.562 -1.9862 -0.4574 -0.4887 36764TIP3 H281192 1.826 10.808 2.416 -0.7394 -0.8946 -0.2692 36765TIP3 OH281193 4.659 5.362 13.633 -0.0905 0.3948 -0.4533 36765TIP3 H181194 4.613 5.311 13.700 1.8781 -1.0444 -0.1049 36765TIP3 H281195 4.624 5.329 13.550 0.2024 -0.6303 -0.1903 36766TIP3 OH281196 7.690 2.054 2.530 -0.3027 -0.6116 -0.5268 36766TIP3 H181197 7.767 2.082 2.580 -0.3457 -0.7050 -0.4068 36766TIP3 H281198 7.617 2.097 2.573 -0.2079 0.4201 -1.3548 36767TIP3 OH281199 0.980 10.724 11.540 -0.2262 0.1632 0.1253 36767TIP3 H181200 0.950 10.735 11.449 -2.4986 0.3175 0.8166 36767TIP3 H281201 1.075 10.715 11.533 0.2123 4.0084 -1.9644 36768TIP3 OH281202 6.088 5.309 10.623 -0.2762 -0.2523 -0.0186 36768TIP3 H181203 6.154 5.240 10.629 -1.7097 -1.7294 -0.4063 36768TIP3 H281204 6.021 5.273 10.565 -0.7127 1.8151 -0.8873 36769TIP3 OH281205 6.921 6.455 13.611 0.0903 -0.4317 0.0525 36769TIP3 H181206 6.896 6.446 13.702 1.8074 0.6006 0.6749 36769TIP3 H281207 6.839 6.474 13.565 -0.4774 2.0622 1.8542 36770TIP3 OH281208 8.555 3.083 11.372 0.3330 -0.0071 -0.8455 36770TIP3 H181209 8.502 3.025 11.318 1.5395 -0.4941 -1.5705 36770TIP3 H281210 8.637 3.093 11.322 -0.3415 3.5258 -1.5369 36771TIP3 OH281211 0.265 10.238 0.579 0.8192 -0.0088 0.4073 36771TIP3 H181212 0.303 10.176 0.641 1.4843 1.0635 1.1127 36771TIP3 H281213 0.238 10.184 0.505 -1.9839 -1.6844 2.4317 36772TIP3 OH281214 6.981 2.519 9.740 -0.1781 -0.4223 -0.4947 36772TIP3 H181215 6.974 2.563 9.825 1.0368 -1.3118 0.0906 36772TIP3 H281216 6.924 2.570 9.683 -0.9437 0.2665 0.8195 36773TIP3 OH281217 10.364 3.151 3.039 0.1029 0.3689 -0.3762 36773TIP3 H181218 10.424 3.077 3.041 0.7775 0.9199 0.3983 36773TIP3 H281219 10.281 3.114 3.009 0.4091 -0.7045 0.0629 36774TIP3 OH281220 5.633 11.629 4.463 0.4217 -0.0923 0.2510 36774TIP3 H181221 5.670 11.706 4.506 1.4119 0.5223 -1.5730 36774TIP3 H281222 5.599 11.662 4.380 -1.2867 -1.2525 0.4540 36775TIP3 OH281223 6.158 6.338 13.970 0.3113 -0.2542 0.5711 36775TIP3 H181224 6.166 6.249 14.004 -0.4657 -0.5114 0.0984 36775TIP3 H281225 6.065 6.358 13.977 0.5322 0.6441 0.9755 36776TIP3 OH281226 6.897 11.130 0.971 0.7402 0.2488 -0.7554 36776TIP3 H181227 6.958 11.064 0.938 0.3715 -0.1369 -0.6854 36776TIP3 H281228 6.810 11.096 0.948 0.4917 0.1295 0.3012 36777TIP3 OH281229 8.570 2.502 1.530 0.2087 0.2073 0.3140 36777TIP3 H181230 8.494 2.446 1.546 0.2880 0.3096 1.1426 36777TIP3 H281231 8.639 2.464 1.584 -0.0535 1.7179 1.8422 36778TIP3 OH281232 6.138 3.656 2.793 0.0821 0.4535 -0.6232 36778TIP3 H181233 6.179 3.612 2.719 -2.4542 1.1279 -2.5776 36778TIP3 H281234 6.113 3.742 2.758 -1.3041 0.7425 0.9657 36779TIP3 OH281235 7.737 6.735 9.523 -0.1562 -0.4563 0.1757 36779TIP3 H181236 7.715 6.824 9.549 1.8408 -0.2157 1.2710 36779TIP3 H281237 7.791 6.702 9.594 -0.5435 -2.4328 -0.3851 36780TIP3 OH281238 10.607 9.859 10.404 -0.0175 -0.1914 0.5388 36780TIP3 H181239 10.582 9.786 10.348 -1.3065 0.4082 0.3054 36780TIP3 H281240 10.701 9.846 10.418 0.0069 -1.2696 -0.3988 36781TIP3 OH281241 1.796 7.126 10.926 -0.0091 0.2279 0.2783 36781TIP3 H181242 1.763 7.038 10.948 0.4062 -0.0822 -0.3041 36781TIP3 H281243 1.724 7.185 10.949 -1.6708 -0.5736 -2.4756 36782TIP3 OH281244 11.040 9.785 12.087 -0.5163 0.6434 -0.3828 36782TIP3 H181245 11.123 9.834 12.080 1.2491 -1.4916 2.7959 36782TIP3 H281246 11.061 9.699 12.053 -1.4750 0.1382 0.2810 36783TIP3 OH281247 2.876 1.421 4.956 -0.1973 0.3187 -0.2648 36783TIP3 H181248 2.839 1.333 4.942 -0.7199 0.6923 -1.3562 36783TIP3 H281249 2.928 1.437 4.877 1.3259 0.3110 0.6888 36784TIP3 OH281250 6.636 3.827 10.575 0.1298 -0.3115 0.5216 36784TIP3 H181251 6.712 3.884 10.582 -1.0854 1.2389 2.2537 36784TIP3 H281252 6.604 3.818 10.665 -2.6435 0.4446 -0.2902 36785TIP3 OH281253 0.746 8.672 5.531 0.4658 -0.5728 0.0301 36785TIP3 H181254 0.802 8.643 5.458 2.3231 -1.0090 1.5496 36785TIP3 H281255 0.712 8.591 5.568 -1.8520 -0.2911 -1.2987 36786TIP3 OH281256 4.611 2.199 2.327 0.0851 -0.6627 0.4848 36786TIP3 H181257 4.605 2.229 2.236 2.4251 -1.7387 -0.0888 36786TIP3 H281258 4.684 2.250 2.363 0.7275 -1.9473 1.0291 36787TIP3 OH281259 2.605 11.204 13.991 0.0596 -0.7688 0.2727 36787TIP3 H181260 2.569 11.158 14.067 3.0480 -2.5132 0.7819 36787TIP3 H281261 2.574 11.294 14.001 -2.1669 -1.6178 1.8182 36788TIP3 OH281262 10.366 4.528 13.040 0.8357 0.0102 -0.5151 36788TIP3 H181263 10.458 4.513 13.017 0.7659 0.6476 -1.2310 36788TIP3 H281264 10.328 4.569 12.962 -0.3376 -1.2626 -0.6305 36789TIP3 OH281265 11.250 8.798 9.843 -0.3300 0.1114 -0.6196 36789TIP3 H181266 11.156 8.788 9.858 -0.2687 -0.5258 -0.6074 36789TIP3 H281267 11.286 8.710 9.859 0.6849 0.9566 2.4117 36790TIP3 OH281268 8.349 8.749 11.518 -0.1106 0.6007 -0.4396 36790TIP3 H181269 8.273 8.764 11.463 1.1636 -0.0923 -2.4695 36790TIP3 H281270 8.348 8.822 11.580 -2.1448 0.8424 -0.7071 36791TIP3 OH281271 4.924 11.856 4.832 0.3136 0.2292 -0.2118 36791TIP3 H181272 4.916 11.894 4.919 -2.4691 0.0995 -0.3252 36791TIP3 H281273 4.903 11.764 4.843 3.0526 -0.5235 -0.5929 36792TIP3 OH281274 0.321 6.398 11.379 -0.3030 0.2209 0.2123 36792TIP3 H181275 0.357 6.322 11.334 -0.1994 0.6531 -0.4495 36792TIP3 H281276 0.278 6.362 11.457 -1.4071 -0.6647 -0.7631 36793TIP3 OH281277 11.459 7.568 5.107 -0.2240 0.0113 -0.9572 36793TIP3 H181278 11.393 7.521 5.157 2.1396 -3.4693 -0.7995 36793TIP3 H281279 11.526 7.592 5.171 -0.2848 1.6338 -1.4437 36794TIP3 OH281280 1.690 10.297 1.492 0.1574 -0.2307 -0.0588 36794TIP3 H181281 1.628 10.273 1.560 1.0988 -0.4950 0.7354 36794TIP3 H281282 1.696 10.220 1.436 -1.7004 0.4748 -1.3326 36795TIP3 OH281283 2.489 7.316 5.027 0.0707 0.0225 0.5549 36795TIP3 H181284 2.424 7.302 4.958 -0.7988 -0.6328 1.4757 36795TIP3 H281285 2.574 7.310 4.982 -0.4189 3.3835 -1.1778 36796TIP3 OH281286 0.127 8.967 13.241 -0.0251 0.6286 -0.3664 36796TIP3 H181287 0.189 8.894 13.238 -0.7261 0.0391 -0.6046 36796TIP3 H281288 0.050 8.936 13.195 -0.7928 1.0869 0.5659 36797TIP3 OH281289 2.135 7.301 13.196 0.2861 -0.1592 -0.1358 36797TIP3 H181290 2.222 7.307 13.235 0.4580 3.0803 -0.7280 36797TIP3 H281291 2.077 7.274 13.267 1.4117 0.1790 0.9194 36798TIP3 OH281292 1.147 6.553 11.642 -0.0087 -0.1223 -0.8192 36798TIP3 H181293 1.177 6.617 11.707 -1.2110 0.3793 -0.7176 36798TIP3 H281294 1.127 6.475 11.694 1.0308 -0.4420 -0.8812 36799TIP3 OH281295 5.398 4.058 5.482 -0.0293 0.1872 -0.6317 36799TIP3 H181296 5.468 4.000 5.453 0.4913 1.2797 -1.6469 36799TIP3 H281297 5.334 4.001 5.524 1.0234 -0.9501 -0.5464 36800TIP3 OH281298 9.639 5.986 0.058 0.6434 -0.0222 0.5307 36800TIP3 H181299 9.550 5.996 0.092 -0.3279 -1.3560 -1.3696 36800TIP3 H281300 9.660 6.073 0.022 -0.5144 -0.0331 -0.2682 36801TIP3 OH281301 8.061 0.725 1.494 0.2463 0.0997 -0.4892 36801TIP3 H181302 8.084 0.773 1.414 -0.0514 0.3465 -0.4274 36801TIP3 H281303 8.012 0.788 1.547 -0.6672 -0.4408 -0.6661 36802TIP3 OH281304 5.355 4.596 2.775 0.3927 0.1069 0.3708 36802TIP3 H181305 5.325 4.687 2.781 0.7298 0.1737 1.0945 36802TIP3 H281306 5.305 4.559 2.702 0.4906 0.9615 -0.1409 36803TIP3 OH281307 5.848 4.741 0.935 0.4517 0.0644 -0.2486 36803TIP3 H181308 5.785 4.717 0.867 1.3545 0.6851 -1.3461 36803TIP3 H281309 5.795 4.750 1.015 -0.5368 -1.2681 -0.7178 36804TIP3 OH281310 1.231 11.750 15.192 0.3236 0.4734 -0.3787 36804TIP3 H181311 1.314 11.783 15.158 0.9102 -1.0787 -0.5096 36804TIP3 H281312 1.255 11.691 15.263 -0.6351 -0.3977 -0.7506 36805TIP3 OH281313 7.664 5.247 9.477 0.0393 -0.2214 0.0135 36805TIP3 H181314 7.723 5.322 9.469 -1.4525 0.9319 -0.5282 36805TIP3 H281315 7.723 5.173 9.492 1.5232 1.1448 1.4288 36806TIP3 OH281316 3.562 11.418 12.932 0.0399 -0.2515 0.2515 36806TIP3 H181317 3.571 11.511 12.911 1.3806 -0.3127 0.4543 36806TIP3 H281318 3.587 11.372 12.852 -2.0159 -0.4733 -0.3332 36807TIP3 OH281319 0.368 11.658 4.660 -0.2835 0.3165 -0.3780 36807TIP3 H181320 0.354 11.693 4.748 -0.0285 -0.1243 -0.1621 36807TIP3 H281321 0.463 11.667 4.646 -0.1732 -0.5542 -0.2082 36808TIP3 OH281322 1.760 11.206 12.883 0.2067 -0.1833 -0.2882 36808TIP3 H181323 1.817 11.264 12.833 1.7237 0.4693 2.0298 36808TIP3 H281324 1.697 11.265 12.926 -0.7612 -0.6808 -0.9713 36809TIP3 OH281325 9.423 12.079 2.767 0.2884 -0.2086 -0.0659 36809TIP3 H181326 9.448 11.999 2.813 -0.1798 0.1365 0.8281 36809TIP3 H281327 9.447 0.026 2.827 -0.5179 0.2483 -0.2592 36810TIP3 OH281328 7.294 7.220 14.578 0.7790 0.2682 0.2170 36810TIP3 H181329 7.242 7.141 14.570 0.5663 0.3823 0.4502 36810TIP3 H281330 7.273 7.272 14.501 -0.0753 0.6743 0.7037 36811TIP3 OH281331 6.840 6.189 0.189 0.1537 0.6493 -0.5090 36811TIP3 H181332 6.787 6.135 0.247 0.9499 0.2919 -0.0919 36811TIP3 H281333 6.826 6.151 0.102 0.2817 0.1112 -0.2995 36812TIP3 OH281334 3.435 3.233 14.059 0.5059 -0.2684 0.9440 36812TIP3 H181335 3.496 3.305 14.044 2.1257 -1.9122 -0.9358 36812TIP3 H281336 3.458 3.168 13.993 -2.8522 -1.3126 0.6354 36813TIP3 OH281337 8.262 1.149 1.248 0.1387 0.1323 0.0065 36813TIP3 H181338 8.335 1.211 1.241 1.5745 -1.5905 -1.1593 36813TIP3 H281339 8.194 1.187 1.193 0.3852 1.3931 0.5072 36814TIP3 OH281340 4.779 5.676 3.570 0.4774 -0.2171 0.0547 36814TIP3 H181341 4.804 5.725 3.492 -2.1825 0.3766 -0.5390 36814TIP3 H281342 4.693 5.711 3.594 0.4668 -1.5607 2.2540 36815TIP3 OH281343 4.874 4.681 1.367 -0.0984 -0.1949 -0.8921 36815TIP3 H181344 4.894 4.630 1.446 -2.3214 -1.0366 -0.7794 36815TIP3 H281345 4.808 4.745 1.396 0.8689 1.1542 -1.5677 36816TIP3 OH281346 3.105 8.680 10.743 -0.2146 -0.3993 -0.2703 36816TIP3 H181347 3.110 8.708 10.651 0.8829 0.7448 0.1105 36816TIP3 H281348 3.182 8.624 10.755 -0.0103 -0.0492 0.0927 36817TIP3 OH281349 2.963 8.446 5.667 0.8163 -0.0175 -0.0891 36817TIP3 H181350 3.053 8.447 5.699 1.3766 1.2634 -1.5630 36817TIP3 H281351 2.925 8.529 5.698 0.8151 0.4046 -1.1591 36818TIP3 OH281352 10.421 2.722 4.078 -0.4705 0.2090 0.9262 36818TIP3 H181353 10.396 2.634 4.054 -1.9327 0.8432 0.0269 36818TIP3 H281354 10.495 2.743 4.020 -2.2165 0.7238 -1.2484 36819TIP3 OH281355 0.452 9.048 5.327 0.7130 -0.4983 0.3273 36819TIP3 H181356 0.481 8.972 5.378 -0.0100 -0.1528 1.2697 36819TIP3 H281357 0.366 9.024 5.294 1.7093 -1.2520 -1.9085 36820TIP3 OH281358 3.126 0.630 2.810 0.3378 0.2468 -0.5382 36820TIP3 H181359 3.126 0.725 2.800 -0.8300 0.2771 -0.3926 36820TIP3 H281360 3.161 0.598 2.727 0.0357 0.7876 -0.8822 36821TIP3 OH281361 9.740 4.635 4.306 -0.6608 0.4389 -0.4057 36821TIP3 H181362 9.725 4.660 4.214 -1.3280 -0.0517 -0.4413 36821TIP3 H281363 9.663 4.582 4.328 0.2331 -0.7152 -0.0282 36822TIP3 OH281364 9.505 10.367 5.726 -0.2307 -0.1212 -0.1102 36822TIP3 H181365 9.415 10.372 5.695 -0.6774 -2.1084 0.6983 36822TIP3 H281366 9.501 10.306 5.800 2.1198 -2.2912 -1.6003 36823TIP3 OH281367 0.361 5.826 1.972 -0.4270 -0.8061 0.2477 36823TIP3 H181368 0.283 5.882 1.971 0.4610 0.4597 0.1043 36823TIP3 H281369 0.423 5.869 1.913 1.1963 -0.5569 2.0413 36824TIP3 OH281370 6.159 7.212 11.073 -0.2803 0.4410 -0.4108 36824TIP3 H181371 6.247 7.212 11.035 0.9703 1.5160 2.2388 36824TIP3 H281372 6.129 7.303 11.065 -0.4856 0.4234 0.1226 36825TIP3 OH281373 6.680 1.367 15.427 -0.3052 0.6167 0.1273 36825TIP3 H181374 6.775 1.375 15.433 -0.4111 3.3017 -0.5061 36825TIP3 H281375 6.650 1.355 0.056 0.5812 0.3579 0.3918 36826TIP3 OH281376 3.957 8.394 1.618 -0.0769 0.0183 0.3630 36826TIP3 H181377 3.942 8.299 1.615 1.2722 -0.2723 1.5811 36826TIP3 H281378 3.924 8.426 1.534 0.1873 -1.6543 -0.4210 36827TIP3 OH281379 9.706 5.643 10.836 -0.2666 0.5972 -0.7060 36827TIP3 H181380 9.701 5.732 10.802 2.4007 1.6437 1.2356 36827TIP3 H281381 9.800 5.625 10.840 -0.7290 -2.6900 -1.8189 36828TIP3 OH281382 4.598 0.033 1.909 0.0456 0.0255 -0.1775 36828TIP3 H181383 4.560 0.030 1.997 1.3111 -2.4824 0.3791 36828TIP3 H281384 4.585 0.123 1.881 -1.2433 0.6791 2.1896 36829TIP3 OH281385 4.066 11.104 13.179 0.1400 -0.2206 -0.2620 36829TIP3 H181386 4.042 11.011 13.172 -1.7917 0.2305 -0.1919 36829TIP3 H281387 4.124 11.108 13.255 0.4590 -1.4101 -0.4240 36830TIP3 OH281388 10.347 8.185 15.049 -0.4782 -0.2401 0.1793 36830TIP3 H181389 10.403 8.112 15.022 0.5678 0.3189 0.7745 36830TIP3 H281390 10.383 8.261 15.004 0.1287 0.3651 1.6417 36831TIP3 OH281391 4.830 0.086 10.615 0.0698 -1.1858 -0.4802 36831TIP3 H181392 4.847 12.118 10.593 0.8010 -1.5110 1.2695 36831TIP3 H281393 4.916 0.123 10.632 -0.4096 -1.0405 1.9221 36832TIP3 OH281394 7.196 2.658 4.828 -1.2115 -0.2885 -0.0886 36832TIP3 H181395 7.173 2.660 4.920 0.3450 -0.0609 0.3201 36832TIP3 H281396 7.215 2.566 4.810 0.5684 -0.0628 0.4052 36833TIP3 OH281397 8.717 6.074 12.453 0.1552 0.2239 0.3462 36833TIP3 H181398 8.707 6.169 12.451 -2.9626 0.0370 -2.6200 36833TIP3 H281399 8.644 6.043 12.507 0.3284 -0.5326 0.1583 36834TIP3 OH281400 10.804 4.356 13.835 0.1104 0.0143 -0.1161 36834TIP3 H181401 10.768 4.269 13.853 0.1574 0.4570 2.4671 36834TIP3 H281402 10.889 4.357 13.881 0.2091 1.3445 -0.2814 36835TIP3 OH281403 10.976 9.965 10.121 -0.2457 0.0345 0.0200 36835TIP3 H181404 11.014 9.879 10.101 0.0383 -0.3638 2.1028 36835TIP3 H281405 10.998 10.019 10.044 2.8639 -0.7126 0.2498 36836TIP3 OH281406 7.762 1.197 15.252 0.3442 -0.1237 0.6605 36836TIP3 H181407 7.764 1.146 15.171 1.1344 0.7293 0.1278 36836TIP3 H281408 7.711 1.143 15.313 -0.4754 -0.6647 -0.4688 36837TIP3 OH281409 5.807 0.274 10.893 -0.3989 -0.4083 -0.1405 36837TIP3 H181410 5.742 0.341 10.911 0.1876 1.0292 -2.8866 36837TIP3 H281411 5.776 0.232 10.813 1.6319 -0.1719 -1.0967 36838TIP3 OH281412 8.073 7.665 4.441 0.5158 -0.1397 0.0872 36838TIP3 H181413 8.052 7.664 4.348 -0.9332 1.3842 0.3602 36838TIP3 H281414 8.109 7.752 4.457 -1.8817 0.6824 1.4456 36839TIP3 OH281415 5.563 2.440 11.945 -0.3099 -0.2463 -0.1607 36839TIP3 H181416 5.468 2.450 11.940 -0.2244 0.9869 0.2447 36839TIP3 H281417 5.581 2.421 12.037 -0.1341 -0.1581 -0.1755 36840TIP3 OH281418 0.377 4.051 5.985 0.1408 -0.1255 -0.2022 36840TIP3 H181419 0.468 4.081 5.983 0.0153 0.3301 0.6386 36840TIP3 H281420 0.333 4.106 5.920 0.8879 -1.8795 -2.3176 36841TIP3 OH281421 10.206 6.578 12.363 -0.0323 0.5380 0.0495 36841TIP3 H181422 10.295 6.614 12.368 1.3221 -2.5115 0.2390 36841TIP3 H281423 10.159 6.620 12.435 0.4726 3.8857 -1.3726 36842TIP3 OH281424 8.654 11.868 15.184 -0.0348 -0.0083 -0.3330 36842TIP3 H181425 8.745 11.856 15.159 -0.3810 -2.1675 -0.7748 36842TIP3 H281426 8.650 11.842 15.276 -0.2642 -0.3951 -0.4462 36843TIP3 OH281427 4.041 3.746 14.063 -0.1053 -0.6449 0.1613 36843TIP3 H181428 4.044 3.841 14.077 -0.4422 -0.6941 0.5962 36843TIP3 H281429 4.133 3.720 14.054 -0.0673 -0.0688 -1.5168 36844TIP3 OH281430 2.524 1.746 10.542 0.2698 -0.1194 -0.5027 36844TIP3 H181431 2.501 1.653 10.542 3.1121 -0.9757 1.8674 36844TIP3 H281432 2.443 1.790 10.567 -1.1087 -1.9045 -1.5137 36845TIP3 OH281433 10.085 1.310 4.515 -0.0802 0.1535 -0.0430 36845TIP3 H181434 10.003 1.353 4.493 -0.0622 0.9356 1.3265 36845TIP3 H281435 10.150 1.356 4.461 -0.4693 -0.1449 -0.7724 36846TIP3 OH281436 3.459 7.326 11.647 -0.0917 0.2279 -0.3146 36846TIP3 H181437 3.386 7.264 11.644 -1.3163 1.6299 -0.3417 36846TIP3 H281438 3.424 7.407 11.609 0.8780 1.5024 1.3534 36847TIP3 OH281439 10.566 1.014 2.177 -0.0575 0.1483 0.0908 36847TIP3 H181440 10.635 0.948 2.179 -0.1449 -0.1590 -2.7235 36847TIP3 H281441 10.519 1.003 2.260 2.2910 -0.6444 1.4146 36848TIP3 OH281442 5.658 2.943 14.760 -0.0019 0.2049 -0.6682 36848TIP3 H181443 5.667 2.862 14.709 -0.9335 -0.3267 -0.0261 36848TIP3 H281444 5.663 3.013 14.695 0.8501 -0.3598 -1.2292 36849TIP3 OH281445 0.737 8.440 4.772 0.0989 0.0055 0.1934 36849TIP3 H181446 0.693 8.357 4.789 -1.3615 0.9178 1.0529 36849TIP3 H281447 0.797 8.451 4.845 -0.5237 0.2308 0.6741 36850TIP3 OH281448 11.534 7.389 10.023 -0.5225 0.0319 0.0643 36850TIP3 H181449 11.612 7.387 9.967 0.4384 -2.7422 1.2712 36850TIP3 H281450 11.463 7.361 9.966 0.1110 -1.0431 -0.2432 36851TIP3 OH281451 1.159 5.842 6.191 -0.3852 -0.3340 0.2838 36851TIP3 H181452 1.131 5.930 6.170 -0.2929 -0.3847 -0.0627 36851TIP3 H281453 1.194 5.848 6.280 0.1124 0.0918 0.0653 36852TIP3 OH281454 1.570 1.306 15.048 -0.1362 -0.4589 0.2228 36852TIP3 H181455 1.551 1.215 15.023 0.1517 -0.3105 -0.5700 36852TIP3 H281456 1.641 1.332 14.990 -1.7846 1.0404 -1.2549 36853TIP3 OH281457 9.786 9.553 3.518 -0.3125 -0.2465 -0.1615 36853TIP3 H181458 9.762 9.506 3.438 0.0970 1.0281 -1.0754 36853TIP3 H281459 9.833 9.489 3.570 -1.2038 -1.3077 -0.6270 36854TIP3 OH281460 3.661 4.867 10.955 -0.1578 -0.4381 -0.2974 36854TIP3 H181461 3.645 4.952 10.996 -0.8482 0.4015 -2.1858 36854TIP3 H281462 3.635 4.803 11.021 -2.6659 0.8520 0.0955 36855TIP3 OH281463 6.156 4.115 10.249 1.1345 0.3219 0.2402 36855TIP3 H181464 6.231 4.092 10.304 1.6939 -0.5247 -0.8351 36855TIP3 H281465 6.187 4.104 10.159 0.3191 1.9088 -0.2802 36856TIP3 OH281466 7.334 4.185 11.465 0.6628 -0.1320 0.2562 36856TIP3 H181467 7.397 4.112 11.467 1.2613 0.3030 -1.1160 36856TIP3 H281468 7.294 4.185 11.552 0.6089 -2.1265 0.2703 36857TIP3 OH281469 6.950 5.258 13.787 -0.0672 -0.0734 -0.0131 36857TIP3 H181470 6.907 5.225 13.866 0.8239 0.9164 0.9138 36857TIP3 H281471 7.026 5.305 13.819 0.1485 0.6074 -1.4603 36858TIP3 OH281472 3.778 11.251 1.806 -0.1843 -0.0891 0.0427 36858TIP3 H181473 3.788 11.344 1.783 -0.5031 -0.0321 0.1401 36858TIP3 H281474 3.837 11.239 1.880 0.8295 -0.2643 -0.7632 36859TIP3 OH281475 11.665 9.112 13.478 -0.0600 0.2660 0.0375 36859TIP3 H181476 11.711 9.169 13.417 0.6979 -0.8310 -0.4405 36859TIP3 H281477 11.713 9.029 13.476 1.0511 0.6829 3.3986 36860TIP3 OH281478 7.686 6.389 9.120 -0.5512 -0.3353 0.8922 36860TIP3 H181479 7.746 6.462 9.138 -1.0298 0.3020 -0.0165 36860TIP3 H281480 7.632 6.382 9.199 -1.1839 0.9856 0.6094 36861TIP3 OH281481 7.518 5.798 1.635 -0.2562 -0.6084 0.0539 36861TIP3 H181482 7.458 5.769 1.566 0.6120 0.5486 -1.2311 36861TIP3 H281483 7.531 5.891 1.617 1.7911 -0.7934 0.3943 36862TIP3 OH281484 5.906 11.411 0.440 -0.3501 0.1007 0.1572 36862TIP3 H181485 6.001 11.414 0.429 -0.1327 0.2558 1.7740 36862TIP3 H281486 5.875 11.495 0.405 0.1363 0.1694 -0.1172 36863TIP3 OH281487 11.839 11.869 2.591 0.0241 -1.0069 -0.4122 36863TIP3 H181488 11.870 11.800 2.533 -1.0015 0.8748 -3.4178 36863TIP3 H281489 11.743 11.861 2.590 -0.1047 0.3170 -0.6739 36864TIP3 OH281490 6.984 1.948 14.013 0.2330 0.7967 0.3390 36864TIP3 H181491 6.971 2.026 14.067 0.0311 0.3804 0.8996 36864TIP3 H281492 7.076 1.926 14.025 -0.1283 -0.1012 1.6344 36865TIP3 OH281493 10.555 9.684 11.512 0.6627 0.1423 -0.4169 36865TIP3 H181494 10.491 9.681 11.442 0.2318 1.3620 -0.1150 36865TIP3 H281495 10.597 9.770 11.502 1.3159 -0.1005 0.1798 36866TIP3 OH281496 5.776 4.518 4.533 -0.2953 0.5350 0.1398 36866TIP3 H181497 5.824 4.534 4.615 0.8706 -3.6017 0.5021 36866TIP3 H281498 5.684 4.524 4.559 -0.0397 3.1307 0.7350 36867TIP3 OH281499 7.726 3.074 13.697 -0.0443 -0.0689 0.0712 36867TIP3 H181500 7.662 3.116 13.754 -1.1234 0.3059 -1.3444 36867TIP3 H281501 7.808 3.120 13.715 -0.3998 0.1725 1.1459 36868TIP3 OH281502 11.280 5.742 13.405 -0.0239 0.4881 -0.2790 36868TIP3 H181503 11.286 5.835 13.423 -1.3756 0.4732 0.3794 36868TIP3 H281504 11.186 5.724 13.399 0.0255 -1.3127 2.4869 36869TIP3 OH281505 1.749 12.056 5.369 0.0314 -0.2135 -0.0338 36869TIP3 H181506 1.809 12.097 5.306 -1.0072 -0.8564 -1.5004 36869TIP3 H281507 1.807 12.021 5.437 1.0091 3.5464 1.3564 36870TIP3 OH281508 4.407 10.129 4.093 -0.0942 0.3567 -0.2523 36870TIP3 H181509 4.385 10.053 4.039 2.5217 -1.0161 0.4083 36870TIP3 H281510 4.427 10.092 4.180 1.5441 1.6973 0.0109 36871TIP3 OH281511 5.090 11.726 5.172 0.8441 0.0425 -0.3201 36871TIP3 H181512 5.047 11.780 5.105 -1.4311 1.0253 1.8080 36871TIP3 H281513 5.073 11.636 5.143 0.7019 0.4288 -1.5314 36872TIP3 OH281514 4.644 2.282 14.325 0.8636 0.2921 0.1037 36872TIP3 H181515 4.601 2.299 14.242 0.5736 -1.4951 -0.1706 36872TIP3 H281516 4.630 2.361 14.377 -1.5892 0.3067 -0.4589 36873TIP3 OH281517 0.592 7.868 11.179 0.0275 0.1867 -0.5047 36873TIP3 H181518 0.641 7.803 11.229 0.4645 -1.1082 -2.5001 36873TIP3 H281519 0.648 7.946 11.180 1.3274 -0.7002 -1.2472 36874TIP3 OH281520 8.890 5.621 5.535 0.3891 0.9376 0.2487 36874TIP3 H181521 8.976 5.579 5.543 0.1081 0.1315 -0.7286 36874TIP3 H281522 8.909 5.709 5.502 0.8294 0.6343 -0.3370 36875TIP3 OH281523 4.083 2.285 0.297 0.2042 0.0994 -0.1389 36875TIP3 H181524 4.030 2.360 0.270 -0.9175 -1.0167 -1.1163 36875TIP3 H281525 4.055 2.213 0.241 3.0355 -0.4873 -0.9747 36876TIP3 OH281526 5.843 9.623 4.186 0.4591 -0.2517 0.3851 36876TIP3 H181527 5.889 9.548 4.148 -0.0652 -0.0123 -0.7665 36876TIP3 H281528 5.817 9.676 4.110 0.1480 0.6991 1.1402 36877TIP3 OH281529 4.264 1.975 4.461 -0.2763 -0.2353 -0.1867 36877TIP3 H181530 4.216 1.971 4.544 -2.1641 0.2750 -1.1938 36877TIP3 H281531 4.200 1.948 4.395 1.1627 -0.5719 -1.4959 36878TIP3 OH281532 7.349 2.389 11.940 -0.2287 -0.1474 -0.0105 36878TIP3 H181533 7.390 2.337 12.009 0.8854 -0.8908 -1.1915 36878TIP3 H281534 7.303 2.325 11.885 -0.0101 0.2671 -0.6931 36879TIP3 OH281535 8.600 10.477 11.866 0.1623 0.2780 0.1587 36879TIP3 H181536 8.566 10.445 11.782 -0.1849 -2.7848 1.3183 36879TIP3 H281537 8.525 10.469 11.926 0.9195 0.5620 1.1587 36880TIP3 OH281538 0.839 1.947 0.797 -0.3081 -0.1206 0.5013 36880TIP3 H181539 0.925 1.906 0.792 -0.0356 0.5414 -0.3673 36880TIP3 H281540 0.788 1.889 0.854 0.6197 -0.6657 0.7914 36881TIP3 OH281541 12.016 2.223 2.604 0.4989 -0.3930 0.2747 36881TIP3 H181542 11.986 2.277 2.530 2.2863 2.0760 1.2424 36881TIP3 H281543 12.101 2.189 2.576 0.5576 -0.5851 0.6808 36882TIP3 OH281544 1.647 11.931 0.395 -0.5450 -0.3815 -0.1954 36882TIP3 H181545 1.580 11.933 0.326 1.4108 -2.3306 -2.3031 36882TIP3 H281546 1.670 11.839 0.404 -0.7350 -0.2132 3.2105 36883TIP3 OH281547 5.405 10.320 15.370 0.1617 -0.3525 -0.6013 36883TIP3 H181548 5.379 10.228 15.365 -2.1901 0.1010 1.3459 36883TIP3 H281549 5.430 10.333 0.001 -0.3364 1.1454 -0.6474 36884TIP3 OH281550 7.507 3.010 2.409 0.1507 -0.3128 0.3649 36884TIP3 H181551 7.464 3.060 2.340 -0.2484 -1.1770 -0.0321 36884TIP3 H281552 7.468 3.042 2.490 0.1762 0.2767 0.1474 36885TIP3 OH281553 7.242 2.961 13.675 0.2849 -0.3829 -0.4540 36885TIP3 H181554 7.312 3.014 13.637 1.2646 -0.5120 1.0633 36885TIP3 H281555 7.251 2.974 13.770 -0.4193 -2.0463 -0.1147 36886TIP3 OH281556 6.386 10.763 13.962 0.7451 0.6236 0.0161 36886TIP3 H181557 6.455 10.821 13.932 0.2896 1.1751 0.0268 36886TIP3 H281558 6.427 10.676 13.965 1.8682 1.1621 1.4494 36887TIP3 OH281559 3.845 6.035 10.281 0.6270 -0.1232 0.3160 36887TIP3 H181560 3.832 5.941 10.295 1.2130 -0.0946 1.1746 36887TIP3 H281561 3.921 6.041 10.224 1.5313 -0.1633 1.4776 36888TIP3 OH281562 1.269 2.294 12.300 0.2132 -0.1027 0.5277 36888TIP3 H181563 1.253 2.368 12.241 0.9407 -0.8994 -0.7220 36888TIP3 H281564 1.359 2.305 12.330 0.7203 -1.0305 -0.5523 36889TIP3 OH281565 5.874 4.584 11.704 -0.6050 -0.4211 -0.1821 36889TIP3 H181566 5.965 4.555 11.709 -0.4950 -0.7661 -2.7297 36889TIP3 H281567 5.825 4.517 11.751 0.4991 0.4165 2.3307 36890TIP3 OH281568 6.391 0.162 10.574 0.0973 0.0540 -0.1966 36890TIP3 H181569 6.428 0.139 10.488 2.1542 0.3707 0.5454 36890TIP3 H281570 6.467 0.162 10.633 -1.0030 1.4993 1.2922 36891TIP3 OH281571 0.950 10.454 14.592 -0.0469 0.4879 -0.1455 36891TIP3 H181572 1.039 10.487 14.588 0.1548 -0.1173 -0.8143 36891TIP3 H281573 0.926 10.437 14.500 -1.1726 1.5008 -0.0753 36892TIP3 OH281574 11.545 11.639 11.625 -0.2810 -0.1718 -0.2970 36892TIP3 H181575 11.611 11.579 11.658 0.3596 1.5361 1.7122 36892TIP3 H281576 11.463 11.611 11.666 -0.2837 -0.5907 -0.5839 36893TIP3 OH281577 10.916 10.619 13.667 0.3510 -0.3875 0.5560 36893TIP3 H181578 10.882 10.573 13.744 0.0511 0.1097 0.7294 36893TIP3 H281579 10.942 10.705 13.700 -2.7753 1.1029 -0.3928 36894TIP3 OH281580 10.394 1.766 14.624 0.2045 0.8606 0.1877 36894TIP3 H181581 10.465 1.812 14.668 -0.7534 2.2989 0.2847 36894TIP3 H281582 10.429 1.678 14.609 1.5544 1.1617 1.3150 36895TIP3 OH281583 7.569 8.033 0.330 -0.7953 0.2051 -0.2343 36895TIP3 H181584 7.485 8.075 0.315 -0.8441 0.8356 1.5538 36895TIP3 H281585 7.554 7.940 0.310 -1.6955 0.4309 -0.6321 36896TIP3 OH281586 1.146 7.315 3.860 -0.2514 0.0190 -0.5418 36896TIP3 H181587 1.071 7.257 3.879 -0.7077 0.8179 0.1753 36896TIP3 H281588 1.174 7.346 3.946 0.0531 0.7730 -0.9084 36897TIP3 OH281589 2.948 1.718 14.963 0.0192 -0.1884 -0.5412 36897TIP3 H181590 2.853 1.718 14.955 -0.0144 -1.8635 -0.4539 36897TIP3 H281591 2.969 1.633 15.002 1.4934 0.5056 0.2765 36898TIP3 OH281592 6.919 0.054 15.193 0.7458 0.0372 0.4846 36898TIP3 H181593 7.007 0.024 15.168 1.0058 1.1454 -0.0245 36898TIP3 H281594 6.932 0.097 15.278 0.4861 -0.7524 0.9309 36899TIP3 OH281595 6.610 8.802 11.136 -0.7490 0.8120 -0.4168 36899TIP3 H181596 6.633 8.734 11.199 -0.0456 0.7181 -0.7660 36899TIP3 H281597 6.613 8.883 11.187 3.6113 1.2685 -1.0420 36900TIP3 OH281598 10.529 11.852 4.425 0.1071 0.2962 -0.5005 36900TIP3 H181599 10.598 11.788 4.443 -0.3236 0.5281 2.4002 36900TIP3 H281600 10.571 11.937 4.440 -0.4011 0.4970 -0.1783 36901TIP3 OH281601 8.274 0.612 15.174 0.3040 -0.3265 0.6854 36901TIP3 H181602 8.181 0.633 15.162 0.7311 1.9732 0.9305 36901TIP3 H281603 8.317 0.697 15.177 2.3357 -1.3241 1.3583 36902TIP3 OH281604 9.774 1.411 14.596 0.0151 -0.3302 0.0955 36902TIP3 H181605 9.808 1.489 14.553 0.2339 0.7495 2.1185 36902TIP3 H281606 9.722 1.367 14.528 -0.4253 1.7538 -0.9911 36903TIP3 OH281607 5.841 3.668 12.507 -0.6579 -0.5873 0.1527 36903TIP3 H181608 5.911 3.641 12.566 -0.1303 0.3445 -0.0142 36903TIP3 H281609 5.827 3.761 12.528 -2.0504 -0.8397 0.3815 36904TIP3 OH281610 6.082 0.652 11.402 0.0510 0.5963 -0.3083 36904TIP3 H181611 5.994 0.660 11.365 -0.1901 1.9016 0.4648 36904TIP3 H281612 6.136 0.621 11.329 -1.1735 -1.0405 -0.5755 36905TIP3 OH281613 7.315 3.025 13.068 -0.3592 -0.3314 -0.0140 36905TIP3 H181614 7.395 2.972 13.061 -0.3801 -0.7989 2.2914 36905TIP3 H281615 7.276 2.997 13.151 -1.4577 1.8803 0.2831 36906TIP3 OH281616 6.426 3.505 4.279 -0.5485 0.0210 0.2596 36906TIP3 H181617 6.456 3.415 4.263 0.8856 0.2814 1.2414 36906TIP3 H281618 6.394 3.535 4.194 -0.3290 -1.1652 -0.2591 36907TIP3 OH281619 8.162 6.931 10.405 -0.0360 -0.2485 0.9859 36907TIP3 H181620 8.209 6.893 10.479 -0.3123 0.5401 1.5792 36907TIP3 H281621 8.136 6.856 10.351 -2.2428 -1.1424 3.0882 36908TIP3 OH281622 9.816 3.019 0.731 0.1742 0.3861 0.4082 36908TIP3 H181623 9.867 2.973 0.664 1.2279 1.0390 0.7499 36908TIP3 H281624 9.861 3.002 0.813 -0.8994 -0.0941 0.9145 36909TIP3 OH281625 0.268 1.541 9.836 0.0861 0.9522 -0.0457 36909TIP3 H181626 0.235 1.631 9.839 -2.7221 0.0843 -1.4280 36909TIP3 H281627 0.331 1.541 9.764 -0.7415 1.5992 -0.7926 36910TIP3 OH281628 10.008 6.049 1.030 0.2545 1.3712 0.0050 36910TIP3 H181629 10.061 5.992 0.975 1.3232 -0.0700 2.3638 36910TIP3 H281630 10.071 6.105 1.076 -0.1591 -0.0155 2.4672 36911TIP3 OH281631 11.716 2.811 2.104 0.1852 0.1525 -0.0296 36911TIP3 H181632 11.776 2.886 2.106 0.5859 -0.1456 -0.4736 36911TIP3 H281633 11.636 2.846 2.065 0.3910 0.3344 -0.2944 36912TIP3 OH281634 2.415 9.439 11.188 -0.0434 -0.6064 0.2695 36912TIP3 H181635 2.421 9.414 11.280 -1.0616 2.8869 1.4305 36912TIP3 H281636 2.323 9.427 11.165 -0.1480 0.1566 0.2605 36913TIP3 OH281637 9.522 2.377 12.493 -0.3732 0.3464 -0.3553 36913TIP3 H181638 9.482 2.349 12.576 0.3724 0.0067 -0.1007 36913TIP3 H281639 9.610 2.404 12.517 -0.2831 0.6258 -0.9843 36914TIP3 OH281640 8.475 5.360 12.048 0.0535 -0.5849 -0.3425 36914TIP3 H181641 8.477 5.336 11.955 -1.8741 -1.4563 -0.2175 36914TIP3 H281642 8.552 5.317 12.085 1.7949 1.1063 -1.7700 36915TIP3 OH281643 9.949 3.744 1.289 0.0195 0.0984 0.6098 36915TIP3 H181644 10.013 3.685 1.248 -1.4802 -1.0376 -0.1778 36915TIP3 H281645 10.000 3.823 1.309 1.3974 -0.2697 -1.1603 36916TIP3 OH281646 3.484 8.495 9.906 -0.0586 0.3096 0.2197 36916TIP3 H181647 3.397 8.464 9.881 0.5267 -0.0452 -1.4880 36916TIP3 H281648 3.478 8.590 9.901 -0.0600 0.2579 -0.9873 36917TIP3 OH281649 5.666 10.316 9.321 0.2041 -0.2534 0.4547 36917TIP3 H181650 5.619 10.247 9.368 1.4226 -1.3957 0.0575 36917TIP3 H281651 5.681 10.280 9.234 -0.2540 1.0396 -0.1829 36918TIP3 OH281652 0.160 8.696 10.438 -0.1324 0.3130 -0.5392 36918TIP3 H181653 0.168 8.650 10.521 -0.3059 0.7236 -0.2912 36918TIP3 H281654 0.107 8.639 10.383 1.2092 -0.6616 -0.8896 36919TIP3 OH281655 10.168 1.007 10.188 0.0607 -0.3482 0.2777 36919TIP3 H181656 10.196 1.084 10.138 0.7319 -0.3572 0.6222 36919TIP3 H281657 10.236 0.942 10.172 -0.2634 -0.7067 0.3612 36920TIP3 OH281658 6.694 11.002 3.611 0.6374 0.2498 0.0461 36920TIP3 H181659 6.641 11.081 3.597 2.3797 0.9739 -4.1829 36920TIP3 H281660 6.738 11.017 3.695 -2.9268 1.2240 1.9438 36921TIP3 OH281661 10.817 4.855 11.874 0.1003 0.4546 -0.1302 36921TIP3 H181662 10.821 4.827 11.966 1.2034 0.5179 -0.1385 36921TIP3 H281663 10.776 4.941 11.877 -3.2040 -0.9613 -0.0810 36922TIP3 OH281664 2.174 8.673 0.241 -0.2449 -0.1549 -0.0955 36922TIP3 H181665 2.185 8.721 0.323 -1.0775 0.6844 -0.4540 36922TIP3 H281666 2.241 8.606 0.244 -1.5089 -1.4539 2.2032 36923TIP3 OH281667 6.882 11.852 13.300 0.3543 -0.9503 0.6660 36923TIP3 H181668 6.976 11.839 13.291 -0.0042 -2.8681 -1.0137 36923TIP3 H281669 6.859 11.808 13.382 0.9290 -0.2045 1.2422 36924TIP3 OH281670 8.799 8.684 1.926 0.1842 0.3259 0.8389 36924TIP3 H181671 8.819 8.765 1.973 -1.5370 -0.2512 2.7312 36924TIP3 H281672 8.837 8.615 1.981 1.7636 -0.2065 -0.8224 36925TIP3 OH281673 1.538 6.809 0.975 0.2330 0.0394 -0.7851 36925TIP3 H181674 1.634 6.809 0.985 0.0616 0.2627 1.4639 36925TIP3 H281675 1.507 6.856 1.052 -1.7624 -1.5555 -0.5420 36926TIP3 OH281676 4.805 1.787 9.835 -0.4697 -1.0118 0.3932 36926TIP3 H181677 4.715 1.794 9.802 -1.1105 -0.4406 2.1609 36926TIP3 H281678 4.850 1.861 9.795 -0.4324 -1.9428 -1.4148 36927TIP3 OH281679 8.421 1.945 1.579 -0.2326 0.1203 0.2328 36927TIP3 H181680 8.428 1.977 1.490 2.1180 1.3757 0.7828 36927TIP3 H281681 8.479 1.869 1.582 -0.3842 0.0175 0.6587 36928TIP3 OH281682 5.968 5.699 1.919 -0.1089 0.4061 -0.0636 36928TIP3 H181683 5.991 5.660 2.004 0.0373 -0.4892 -0.5032 36928TIP3 H281684 5.877 5.726 1.929 -0.0285 0.5041 0.4480 36929TIP3 OH281685 0.766 9.760 15.438 -0.7449 -0.0680 -0.3053 36929TIP3 H181686 0.716 9.752 0.058 0.3619 1.2065 0.5364 36929TIP3 H281687 0.837 9.820 15.459 -0.1385 -0.0989 -2.0913 36930TIP3 OH281688 1.957 7.041 2.082 0.6298 0.4437 0.6492 36930TIP3 H181689 1.919 6.978 2.021 2.2230 -0.9617 1.0328 36930TIP3 H281690 1.882 7.076 2.130 -0.3721 -0.6103 -0.0821 36931TIP3 OH281691 10.014 1.746 10.385 -0.0576 -0.2420 -0.4092 36931TIP3 H181692 10.044 1.681 10.449 0.9867 0.6461 0.0137 36931TIP3 H281693 10.074 1.736 10.311 1.7153 1.8754 0.6385 36932TIP3 OH281694 11.226 10.680 12.692 -0.8482 0.3228 -0.0733 36932TIP3 H181695 11.164 10.659 12.761 0.8670 3.7090 2.8629 36932TIP3 H281696 11.222 10.775 12.684 1.3839 0.3395 -2.3303 36933TIP3 OH281697 3.494 2.415 3.860 0.7306 0.6721 0.0517 36933TIP3 H181698 3.450 2.476 3.801 -2.1747 -1.5696 -0.3180 36933TIP3 H281699 3.581 2.403 3.821 -0.2738 1.0099 -2.4840 36934TIP3 OH281700 2.618 7.703 12.717 -0.3924 -0.0655 0.2288 36934TIP3 H181701 2.555 7.773 12.733 -0.2919 -0.2463 1.5207 36934TIP3 H281702 2.689 7.719 12.779 1.1951 0.5051 -1.6468 36935TIP3 OH281703 4.489 6.620 10.400 0.4654 -0.4559 0.0576 36935TIP3 H181704 4.516 6.625 10.308 0.0092 1.1629 -0.0310 36935TIP3 H281705 4.407 6.571 10.399 -0.0740 0.4175 -0.5642 36936TIP3 OH281706 6.602 2.067 9.433 -0.3505 0.7367 -0.0046 36936TIP3 H181707 6.632 2.156 9.416 0.1333 0.5147 -0.3263 36936TIP3 H281708 6.584 2.030 9.346 2.4235 -0.5003 -0.1529 36937TIP3 OH281709 8.114 2.004 2.436 -0.2771 0.1866 1.0455 36937TIP3 H181710 8.138 2.041 2.521 -0.5956 0.6639 0.9304 36937TIP3 H281711 8.034 1.955 2.452 0.3129 -0.7379 1.2630 36938TIP3 OH281712 10.269 0.988 11.185 -0.2424 -0.9218 -0.3534 36938TIP3 H181713 10.328 1.031 11.247 -0.5742 -1.5765 0.4268 36938TIP3 H281714 10.220 1.060 11.145 -0.3172 -0.5200 0.4409 36939TIP3 OH281715 6.667 9.552 14.622 0.1936 -0.4275 0.4537 36939TIP3 H181716 6.586 9.588 14.585 0.0114 -0.8043 0.4701 36939TIP3 H281717 6.684 9.606 14.699 -0.7786 -1.1548 1.2153 36940TIP3 OH281718 5.523 11.735 1.173 0.4699 -0.6585 -0.1307 36940TIP3 H181719 5.595 11.734 1.110 2.2065 0.7576 1.6925 36940TIP3 H281720 5.511 11.828 1.193 -2.1211 -0.8283 -0.5876 36941TIP3 OH281721 5.060 11.305 1.430 0.5940 -0.6178 0.3941 36941TIP3 H181722 5.114 11.237 1.472 1.4599 -0.2863 -0.1620 36941TIP3 H281723 5.096 11.313 1.342 0.8554 0.9168 0.6033 36942TIP3 OH281724 2.911 11.925 11.247 0.3004 0.2265 -0.5737 36942TIP3 H181725 2.891 11.861 11.179 -0.0001 -0.8766 0.5028 36942TIP3 H281726 2.847 11.995 11.235 0.0543 -0.1067 -1.2239 36943TIP3 OH281727 6.074 10.243 4.297 -0.2267 0.0351 0.0420 36943TIP3 H181728 6.133 10.299 4.245 3.0028 -1.4759 1.7365 36943TIP3 H281729 6.075 10.159 4.252 -0.2311 -0.2911 0.6429 36944TIP3 OH281730 9.240 0.162 14.256 0.3921 -0.0879 -0.0912 36944TIP3 H181731 9.175 0.135 14.321 -0.3780 0.1793 -0.7418 36944TIP3 H281732 9.276 0.080 14.223 3.1912 -0.3092 2.9508 36945TIP3 OH281733 3.773 5.274 10.044 -0.3807 -0.0900 -0.1011 36945TIP3 H181734 3.813 5.290 10.130 -1.2735 0.2946 0.2524 36945TIP3 H281735 3.688 5.236 10.063 -0.3748 -0.5057 -0.8416 36946TIP3 OH281736 3.903 11.416 11.704 -0.2940 -0.3630 -0.1097 36946TIP3 H181737 3.957 11.368 11.766 0.5194 0.2835 -0.3057 36946TIP3 H281738 3.827 11.360 11.690 0.9057 -1.8956 -0.8100 36947TIP3 OH281739 5.162 9.142 15.387 0.3254 -0.4476 0.2760 36947TIP3 H181740 5.107 9.220 15.377 2.1037 0.6278 -2.5494 36947TIP3 H281741 5.248 9.176 15.410 1.0778 -1.5449 -0.7769 36948TIP3 OH281742 1.758 4.936 4.038 -0.3481 0.3246 0.3655 36948TIP3 H181743 1.847 4.907 4.021 -0.2186 1.7407 -1.7097 36948TIP3 H281744 1.718 4.863 4.086 1.4965 -0.9303 0.1053 36949TIP3 OH281745 7.682 9.617 11.076 0.1333 -0.2470 -0.3755 36949TIP3 H181746 7.665 9.524 11.087 0.4155 0.0144 4.0012 36949TIP3 H281747 7.777 9.625 11.088 0.0630 0.6641 -0.3811 36950TIP3 OH281748 3.578 6.072 13.312 0.1295 0.9025 -0.5383 36950TIP3 H181749 3.663 6.117 13.314 -0.4677 2.0686 1.1696 36950TIP3 H281750 3.520 6.132 13.267 0.1210 0.2534 -1.4013 36951TIP3 OH281751 2.273 1.936 11.619 -0.1445 -0.0688 0.2896 36951TIP3 H181752 2.301 2.000 11.684 2.9267 0.7686 -1.6763 36951TIP3 H281753 2.268 1.853 11.668 0.7863 0.7503 1.8403 36952TIP3 OH281754 11.748 9.057 12.288 0.3598 -0.1752 0.6109 36952TIP3 H181755 11.681 9.101 12.236 -0.1895 0.4734 1.8117 36952TIP3 H281756 11.755 8.970 12.249 -0.2257 0.1921 -0.3582 36953TIP3 OH281757 3.010 11.467 11.448 0.1886 0.9854 0.1976 36953TIP3 H181758 3.051 11.388 11.482 1.1545 1.6121 0.5542 36953TIP3 H281759 2.950 11.437 11.380 1.5137 0.0574 -0.5911 36954TIP3 OH281760 1.467 5.065 13.624 0.1296 -0.1124 -0.0272 36954TIP3 H181761 1.393 5.113 13.660 1.0991 2.2516 -1.0085 36954TIP3 H281762 1.427 4.988 13.582 -1.5200 0.0047 1.2020 36955TIP3 OH281763 5.916 2.189 11.121 -0.5221 0.2128 -0.3698 36955TIP3 H181764 5.864 2.122 11.077 -0.7821 -0.1232 0.4190 36955TIP3 H281765 5.884 2.272 11.086 -0.8529 -0.0403 -0.6712 36956TIP3 OH281766 1.398 11.280 14.318 -0.0587 -0.4199 -0.0738 36956TIP3 H181767 1.357 11.261 14.234 0.4530 -1.5246 -0.1049 36956TIP3 H281768 1.458 11.352 14.301 -0.1464 -0.4731 -0.6028 36957TIP3 OH281769 2.042 0.566 4.524 -0.5095 0.1092 0.1571 36957TIP3 H181770 2.037 0.515 4.443 0.4853 0.9695 -0.4689 36957TIP3 H281771 1.954 0.562 4.560 -1.3030 0.7703 -1.6289 36958TIP3 OH281772 6.079 7.454 0.494 -0.8381 0.1778 -0.0291 36958TIP3 H181773 6.075 7.468 0.399 -0.8163 -2.8535 -0.5598 36958TIP3 H281774 6.064 7.360 0.506 1.4077 0.0401 2.8214 36959TIP3 OH281775 9.740 10.419 2.318 -0.7868 0.1543 -0.0148 36959TIP3 H181776 9.728 10.510 2.293 -0.4492 0.2374 0.1163 36959TIP3 H281777 9.754 10.373 2.236 -0.6819 0.2642 -0.0586 36960TIP3 OH281778 4.618 10.325 3.359 -0.0064 -0.3441 -0.0474 36960TIP3 H181779 4.623 10.409 3.315 -1.5520 -0.1916 0.0128 36960TIP3 H281780 4.596 10.263 3.290 -0.5322 -0.4164 0.1795 36961TIP3 OH281781 1.554 1.627 15.314 0.1797 0.4392 -0.5544 36961TIP3 H181782 1.518 1.709 15.347 2.0085 1.6717 -1.4546 36961TIP3 H281783 1.492 1.560 15.344 -1.7268 2.1815 -0.3367 36962TIP3 OH281784 0.702 4.696 5.553 -0.0995 -0.0105 -0.0072 36962TIP3 H181785 0.726 4.783 5.520 -0.3866 0.0713 -0.0015 36962TIP3 H281786 0.780 4.643 5.538 -0.5833 -0.2787 -1.8947 36963TIP3 OH281787 6.183 10.625 3.249 0.0646 -0.3869 0.3515 36963TIP3 H181788 6.128 10.547 3.258 -0.3105 -0.2942 -0.9513 36963TIP3 H281789 6.210 10.625 3.157 -0.5928 1.4253 0.1019 36964TIP3 OH281790 7.660 0.203 9.700 -0.2277 -0.0928 0.0978 36964TIP3 H181791 7.705 0.180 9.782 -1.8102 0.6797 1.2458 36964TIP3 H281792 7.721 0.262 9.655 -0.5190 1.9814 2.2199 36965TIP3 OH281793 4.077 8.335 4.264 -0.1823 -0.1381 -0.3604 36965TIP3 H181794 4.057 8.245 4.236 0.6567 -0.7678 0.9755 36965TIP3 H281795 4.135 8.324 4.339 0.4528 1.5512 -0.5704 36966TIP3 OH281796 5.517 7.621 14.038 -0.8568 -0.6377 0.3080 36966TIP3 H181797 5.436 7.620 14.089 0.1052 -0.2556 1.9265 36966TIP3 H281798 5.557 7.535 14.055 0.3547 0.1585 1.7659 36967TIP3 OH281799 1.327 0.809 13.682 0.4809 0.4242 0.0818 36967TIP3 H181800 1.362 0.777 13.599 -1.8147 -0.7734 -0.5135 36967TIP3 H281801 1.398 0.795 13.745 0.8112 -2.8548 -0.8224 36968TIP3 OH281802 4.231 8.859 0.306 0.0286 0.4195 -0.3014 36968TIP3 H181803 4.229 8.924 0.236 1.9200 1.1587 0.2692 36968TIP3 H281804 4.214 8.910 0.386 -0.9276 -0.2253 -0.0743 36969TIP3 OH281805 7.041 9.139 1.998 -0.6128 -0.1141 0.0670 36969TIP3 H181806 7.082 9.174 2.077 -0.1627 0.1726 -0.2860 36969TIP3 H281807 6.966 9.089 2.030 -1.1121 0.9340 0.6100 36970TIP3 OH281808 8.118 9.003 0.436 -0.2773 -0.2408 -0.3115 36970TIP3 H181809 8.192 8.997 0.496 -0.2935 -0.1786 -0.2854 36970TIP3 H281810 8.074 9.085 0.461 -0.2353 -0.1724 -0.4649 36971TIP3 OH281811 3.917 4.829 11.790 -0.4803 0.4256 0.7530 36971TIP3 H181812 3.990 4.770 11.806 1.5118 2.4230 -0.4393 36971TIP3 H281813 3.907 4.830 11.694 -1.0067 1.3675 0.8034 36972TIP3 OH281814 5.557 5.492 14.862 -0.4946 0.0049 -0.3896 36972TIP3 H181815 5.463 5.475 14.854 -0.1167 -1.7354 -2.2086 36972TIP3 H281816 5.588 5.428 14.926 -0.9487 2.7626 2.8173 36973TIP3 OH281817 1.543 10.223 4.220 0.2139 0.4763 -0.7062 36973TIP3 H181818 1.526 10.193 4.131 0.0903 -0.1837 -0.4662 36973TIP3 H281819 1.467 10.278 4.241 -0.0251 0.1891 -0.8125 36974TIP3 OH281820 1.915 2.155 10.650 -0.6912 -0.1302 -0.0159 36974TIP3 H181821 1.969 2.192 10.580 -0.1123 0.1273 0.5488 36974TIP3 H281822 1.836 2.209 10.650 0.3406 1.4870 1.1067 36975TIP3 OH281823 4.113 6.963 0.594 0.1443 -0.2093 -0.6445 36975TIP3 H181824 4.083 6.937 0.681 1.7912 -2.2975 -0.6138 36975TIP3 H281825 4.038 6.945 0.536 -0.2828 -0.7523 0.0638 36976TIP3 OH281826 6.766 0.882 0.544 -0.1469 -0.1829 -1.0653 36976TIP3 H181827 6.722 0.824 0.606 -0.1723 2.9568 2.1991 36976TIP3 H281828 6.703 0.952 0.528 2.3876 3.0119 1.5633 36977TIP3 OH281829 5.438 4.971 12.874 0.4656 -0.3503 -0.4529 36977TIP3 H181830 5.387 5.038 12.827 -0.2899 2.2046 3.4899 36977TIP3 H281831 5.379 4.896 12.879 -0.0564 -0.0966 -2.0583 36978TIP3 OH281832 7.383 2.744 0.662 0.4564 -0.1441 -0.5227 36978TIP3 H181833 7.376 2.832 0.625 0.4660 0.1653 0.2106 36978TIP3 H281834 7.391 2.757 0.756 2.8308 -0.8116 -0.5626 36979TIP3 OH281835 1.440 0.946 11.218 -0.5232 0.2744 0.2450 36979TIP3 H181836 1.442 0.911 11.128 0.7279 -1.9169 1.0425 36979TIP3 H281837 1.413 1.037 11.207 -0.0621 0.1921 -2.4031 36980TIP3 OH281838 10.055 0.685 15.272 0.0522 0.1561 -0.6156 36980TIP3 H181839 10.113 0.750 15.234 0.8353 0.8023 1.5288 36980TIP3 H281840 10.100 0.601 15.259 0.3169 0.3647 -1.0426 36981TIP3 OH281841 0.135 11.341 5.381 0.6287 -0.3217 0.5631 36981TIP3 H181842 0.137 11.427 5.339 -0.5901 -0.1037 0.9125 36981TIP3 H281843 0.133 11.360 5.475 -0.9016 -0.6718 0.6281 36982TIP3 OH281844 2.433 6.368 13.999 0.3116 0.0894 -0.3324 36982TIP3 H181845 2.402 6.438 13.942 -0.9999 -0.4733 -0.3548 36982TIP3 H281846 2.361 6.304 14.001 1.0212 -0.7305 0.5646 36983TIP3 OH281847 4.529 4.772 0.773 -0.7719 0.8220 -0.5585 36983TIP3 H181848 4.603 4.757 0.832 -2.1540 0.4150 1.1347 36983TIP3 H281849 4.570 4.805 0.693 1.4318 -1.2700 -0.4376 36984TIP3 OH281850 5.045 11.945 5.393 0.1525 0.6454 -0.6823 36984TIP3 H181851 5.083 11.900 5.469 1.9830 2.7825 -0.2345 36984TIP3 H281852 5.088 11.904 5.317 3.1144 2.5594 -0.2132 36985TIP3 OH281853 5.545 0.458 5.304 0.6039 0.3451 0.2168 36985TIP3 H181854 5.508 0.512 5.235 -0.1135 0.4059 0.6387 36985TIP3 H281855 5.470 0.435 5.359 0.9474 -0.7910 0.2356 36986TIP3 OH281856 4.195 6.141 1.976 0.8366 -0.4772 -0.1395 36986TIP3 H181857 4.229 6.144 1.887 -0.0371 -1.2202 -0.5218 36986TIP3 H281858 4.160 6.052 1.985 -0.6982 0.1394 0.3170 36987TIP3 OH281859 9.483 4.253 3.591 -0.4228 -0.0056 0.7217 36987TIP3 H181860 9.396 4.244 3.551 -0.3792 -0.8377 0.7947 36987TIP3 H281861 9.504 4.165 3.622 1.7332 -0.5549 -1.9275 36988TIP3 OH281862 1.936 8.659 0.087 0.8977 0.1497 -0.5732 36988TIP3 H181863 2.006 8.635 0.148 1.0715 1.5073 -0.2089 36988TIP3 H281864 1.915 8.749 0.109 1.9460 1.2110 -3.3972 36989TIP3 OH281865 12.001 0.699 5.766 0.3926 -0.1110 0.1113 36989TIP3 H181866 12.026 0.626 5.822 -0.0149 0.2700 0.7919 36989TIP3 H281867 12.073 0.762 5.776 0.2725 -0.0014 0.2846 36990TIP3 OH281868 6.134 1.779 15.305 -0.0566 -0.3273 -0.2688 36990TIP3 H181869 6.151 1.709 15.368 -0.6954 0.3801 0.7162 36990TIP3 H281870 6.045 1.808 15.325 0.6360 1.6100 0.1882 36991TIP3 OH281871 4.021 7.071 14.529 0.1534 0.0145 -0.4350 36991TIP3 H181872 4.008 7.122 14.449 1.9420 2.3161 0.6392 36991TIP3 H281873 3.940 7.084 14.579 0.0943 0.7546 -0.7170 36992TIP3 OH281874 4.856 9.537 14.046 -0.6406 -0.1362 -0.0339 36992TIP3 H181875 4.848 9.614 13.989 -1.2206 -0.4484 -0.3744 36992TIP3 H281876 4.895 9.572 14.126 0.7881 0.2040 -0.8319 36993TIP3 OH281877 5.179 5.681 3.695 -0.1246 -0.1425 0.9531 36993TIP3 H181878 5.172 5.713 3.785 3.0056 1.3849 0.7926 36993TIP3 H281879 5.273 5.675 3.679 -0.5656 -2.5766 -1.5263 36994TIP3 OH281880 4.942 8.277 12.690 0.1143 -0.0264 -0.0377 36994TIP3 H181881 5.004 8.218 12.732 0.2042 -0.3709 -0.6369 36994TIP3 H281882 4.893 8.317 12.762 0.1130 -0.7697 0.3809 36995TIP3 OH281883 1.645 0.190 1.879 0.0526 0.0525 -0.4277 36995TIP3 H181884 1.735 0.170 1.852 0.3383 0.9238 -0.1680 36995TIP3 H281885 1.612 0.246 1.809 0.1305 0.7218 0.0639 36996TIP3 OH281886 10.489 10.535 3.055 0.2419 -0.6792 -0.3387 36996TIP3 H181887 10.487 10.608 3.117 -1.2249 -1.3298 0.4277 36996TIP3 H281888 10.398 10.505 3.052 0.5104 -1.3765 -1.9664 36997TIP3 OH281889 1.500 10.478 6.021 0.1409 0.1653 0.3039 36997TIP3 H181890 1.434 10.546 6.007 1.2333 0.8766 -1.8082 36997TIP3 H281891 1.562 10.518 6.083 -0.5371 0.0960 1.0455 36998TIP3 OH281892 4.347 10.787 0.140 0.0838 0.8415 -0.3978 36998TIP3 H181893 4.401 10.746 0.072 1.2106 -1.5710 1.7647 36998TIP3 H281894 4.367 10.737 0.219 -3.3169 1.6134 1.1341 36999TIP3 OH281895 7.036 5.500 5.474 -0.4419 -0.4636 -0.0372 36999TIP3 H181896 7.119 5.547 5.483 0.0187 -1.3376 0.4282 36999TIP3 H281897 7.061 5.409 5.456 -1.3141 -0.4657 -1.4013 37000TIP3 OH281898 5.939 4.609 10.039 0.0226 -0.2847 0.0979 37000TIP3 H181899 5.915 4.581 9.951 -0.7494 -1.8636 0.7845 37000TIP3 H281900 6.025 4.570 10.054 -0.0649 -0.4267 0.2285 37001TIP3 OH281901 1.693 9.421 11.990 0.2868 -0.2841 -0.6468 37001TIP3 H181902 1.783 9.434 11.961 0.8601 -0.6924 0.8588 37001TIP3 H281903 1.676 9.493 12.051 -0.2211 -0.4932 -0.5281 37002TIP3 OH281904 1.084 7.862 14.244 0.0278 -0.1491 -0.2080 37002TIP3 H181905 1.141 7.789 14.266 -0.2242 -0.1208 0.5399 37002TIP3 H281906 1.086 7.919 14.321 -1.0012 -0.1421 -0.1742 37003TIP3 OH281907 9.350 11.021 2.199 0.6165 0.0841 -0.4568 37003TIP3 H181908 9.357 11.108 2.160 1.7547 -0.0102 -0.5159 37003TIP3 H281909 9.441 10.995 2.215 0.2635 -0.8252 0.1605 37004TIP3 OH281910 3.362 1.905 12.367 -0.5804 -0.3858 -0.0422 37004TIP3 H181911 3.387 1.987 12.324 -2.3624 0.7251 0.9232 37004TIP3 H281912 3.401 1.836 12.312 -1.9113 0.9656 -2.8962 37005TIP3 OH281913 11.647 3.762 0.433 -0.8271 -0.3222 0.3547 37005TIP3 H181914 11.588 3.748 0.358 -0.9464 -1.3064 0.6247 37005TIP3 H281915 11.720 3.701 0.418 0.0868 0.7942 0.0891 37006TIP3 OH281916 5.688 10.087 12.524 -0.1057 0.4315 -0.2365 37006TIP3 H181917 5.689 10.141 12.603 -0.9191 -0.6813 0.5620 37006TIP3 H281918 5.618 10.125 12.471 0.4045 1.1456 -0.4289 37007TIP3 OH281919 6.075 9.372 1.354 0.2526 -0.6821 -0.5886 37007TIP3 H181920 6.096 9.447 1.408 0.5760 -0.7962 -0.5567 37007TIP3 H281921 6.079 9.297 1.413 -0.2484 -0.7052 -0.5796 37008TIP3 OH281922 11.207 8.785 12.411 0.0671 0.3705 -0.0750 37008TIP3 H181923 11.191 8.704 12.362 0.7663 -0.5549 1.1707 37008TIP3 H281924 11.139 8.844 12.381 -1.9908 -1.4625 0.7057 37009TIP3 OH281925 10.856 0.488 15.272 0.3023 0.7178 0.8361 37009TIP3 H181926 10.869 0.400 15.237 2.8347 1.7357 -1.1242 37009TIP3 H281927 10.769 0.486 15.312 0.3190 -2.6673 0.9977 37010TIP3 OH281928 1.185 9.906 1.757 0.3445 0.7308 -0.4771 37010TIP3 H181929 1.237 9.913 1.677 -1.0059 -0.6007 -1.5236 37010TIP3 H281930 1.168 9.813 1.767 -1.7079 1.0893 -0.1148 37011TIP3 OH281931 8.780 6.347 12.471 0.2505 0.1233 -0.0729 37011TIP3 H181932 8.729 6.392 12.538 -0.0037 0.9816 -0.8230 37011TIP3 H281933 8.870 6.351 12.503 0.2250 1.1306 -0.0945 37012TIP3 OH281934 6.153 10.918 3.771 0.5789 -0.2979 -0.0346 37012TIP3 H181935 6.204 10.989 3.810 0.3292 0.7760 -1.5597 37012TIP3 H281936 6.217 10.865 3.724 0.3870 0.8413 -1.6453 37013TIP3 OH281937 6.457 1.562 0.725 0.2652 -0.1830 0.1642 37013TIP3 H181938 6.511 1.634 0.693 -0.2043 0.4349 0.7382 37013TIP3 H281939 6.518 1.489 0.737 1.0325 0.5919 1.1004 37014TIP3 OH281940 6.191 5.809 0.479 0.2138 -0.5358 0.2372 37014TIP3 H181941 6.266 5.808 0.421 0.0498 -0.7207 0.0271 37014TIP3 H281942 6.206 5.735 0.539 -0.6221 -1.6440 -0.8656 37015TIP3 OH281943 4.956 7.284 12.367 0.5236 0.2808 -0.1254 37015TIP3 H181944 4.866 7.289 12.401 -0.3791 0.7013 -2.4294 37015TIP3 H281945 4.983 7.195 12.386 -0.1511 0.3014 1.0951 37016TIP3 OH281946 5.728 11.864 1.707 -0.3333 -0.0885 0.0923 37016TIP3 H181947 5.638 11.884 1.679 -0.4485 -0.8140 -0.0753 37016TIP3 H281948 5.775 11.947 1.697 -1.0385 0.3586 0.4016 37017TIP3 OH281949 2.082 3.625 11.891 0.1289 -0.3174 -0.1551 37017TIP3 H181950 2.084 3.720 11.898 1.1773 -0.2929 -0.5708 37017TIP3 H281951 2.110 3.607 11.801 -3.1642 -0.9390 -1.1608 37018TIP3 OH281952 11.939 6.439 0.963 0.1495 -0.2427 0.4937 37018TIP3 H181953 11.947 6.520 1.015 2.0084 -1.1207 1.6612 37018TIP3 H281954 12.022 6.432 0.917 -0.2312 -1.1842 -0.0672 37019TIP3 OH281955 7.837 6.397 13.741 -0.5034 -0.1356 -0.3188 37019TIP3 H181956 7.925 6.360 13.741 -0.7870 -1.0381 2.3623 37019TIP3 H281957 7.850 6.491 13.730 0.6714 -0.3604 -1.0608 37020TIP3 OH281958 10.880 9.248 13.860 0.3615 0.1985 0.1535 37020TIP3 H181959 10.795 9.290 13.843 0.9072 1.0271 -0.5900 37020TIP3 H281960 10.874 9.219 13.951 -0.6711 0.3631 0.1575 37021TIP3 OH281961 9.631 10.052 1.468 0.2249 0.3056 -0.5165 37021TIP3 H181962 9.638 9.972 1.520 -1.6766 -0.3088 -1.1005 37021TIP3 H281963 9.570 10.107 1.517 0.5572 0.8696 -0.7307 37022TIP3 OH281964 6.151 8.113 2.783 0.2962 -0.4910 0.1100 37022TIP3 H181965 6.138 8.110 2.878 -0.1319 -0.2552 0.0623 37022TIP3 H281966 6.245 8.100 2.772 0.3242 -0.7047 0.5576 37023TIP3 OH281967 2.153 3.156 1.212 0.1039 -0.5592 -0.0656 37023TIP3 H181968 2.149 3.232 1.155 0.3818 -0.5549 -0.0800 37023TIP3 H281969 2.145 3.081 1.153 1.1222 -0.5742 -0.1909 37024TIP3 OH281970 9.080 4.330 10.745 0.4255 -0.0207 0.0248 37024TIP3 H181971 9.059 4.339 10.838 3.2424 -1.5652 0.9619 37024TIP3 H281972 9.176 4.322 10.743 0.4082 -0.8424 -2.9330 37025TIP3 OH281973 10.245 7.388 1.570 -0.0147 -0.2634 -0.3944 37025TIP3 H181974 10.338 7.411 1.560 0.1322 -1.1646 -1.3605 37025TIP3 H281975 10.199 7.447 1.511 0.0439 -0.3761 -0.5560 37026TIP3 OH281976 10.231 9.689 1.173 0.2148 0.1805 0.1906 37026TIP3 H181977 10.148 9.643 1.185 0.0026 0.5969 0.3356 37026TIP3 H281978 10.295 9.620 1.157 0.2937 -0.3459 2.4277 37027TIP3 OH281979 8.957 3.060 14.744 -0.0862 -1.4110 0.2383 37027TIP3 H181980 8.865 3.041 14.763 -0.6674 -0.1421 -1.0607 37027TIP3 H281981 8.957 3.154 14.722 1.8595 -0.8854 2.1709 37028TIP3 OH281982 2.254 4.649 14.656 0.2560 0.0736 0.6011 37028TIP3 H181983 2.220 4.635 14.744 -0.0662 -2.1425 0.1792 37028TIP3 H281984 2.201 4.720 14.621 -0.2874 0.3027 1.8230 37029TIP3 OH281985 3.402 0.449 0.296 -0.0823 0.7825 -0.2152 37029TIP3 H181986 3.329 0.492 0.251 -1.0351 -0.7962 -0.2904 37029TIP3 H281987 3.362 0.373 0.338 1.8027 -1.3025 -1.9074 37030TIP3 OH281988 10.224 7.180 1.235 -0.3899 -0.2740 -0.7109 37030TIP3 H181989 10.210 7.144 1.322 0.2505 0.9334 -0.0733 37030TIP3 H281990 10.284 7.119 1.192 0.7989 0.0808 0.3875 37031TIP3 OH281991 8.622 9.347 13.876 0.5208 -0.4948 0.7539 37031TIP3 H181992 8.612 9.364 13.970 -1.8895 0.7626 0.3481 37031TIP3 H281993 8.615 9.252 13.868 -0.7450 -0.5237 1.7448 37032TIP3 OH281994 9.051 12.005 9.913 0.3243 0.4907 -0.8002 37032TIP3 H181995 9.046 11.946 9.988 0.6034 -0.0248 -1.1774 37032TIP3 H281996 9.069 11.947 9.839 -0.6744 0.9042 -1.3795 37033TIP3 OH281997 2.997 3.772 9.846 -0.0672 -0.6881 0.1814 37033TIP3 H181998 2.936 3.843 9.864 2.1004 2.4335 -3.3788 37033TIP3 H281999 2.941 3.695 9.831 -2.8798 1.2450 0.0539 37034TIP3 OH282000 3.346 1.368 12.795 0.3424 -0.0236 -0.1749 37034TIP3 H182001 3.290 1.299 12.759 0.2928 0.7516 -1.6242 37034TIP3 H282002 3.320 1.373 12.888 -1.6702 0.0025 -0.6894 37035TIP3 OH282003 4.787 10.445 12.987 0.4165 -0.4235 -0.1133 37035TIP3 H182004 4.718 10.501 12.952 -0.3982 -1.6462 -0.5417 37035TIP3 H282005 4.843 10.426 12.912 0.8682 0.0681 0.0992 37036TIP3 OH282006 9.725 9.567 5.150 -0.7291 0.2565 -0.4350 37036TIP3 H182007 9.739 9.661 5.160 2.7975 -0.0793 -0.9279 37036TIP3 H282008 9.748 9.530 5.236 0.1037 -0.2916 -0.8760 37037TIP3 OH282009 11.273 6.650 14.753 0.4275 -0.0824 -0.3625 37037TIP3 H182010 11.304 6.680 14.667 2.4263 -2.2431 -0.5199 37037TIP3 H282011 11.239 6.562 14.736 1.0969 -0.6421 1.0800 37038TIP3 OH282012 7.642 11.340 3.151 0.7427 0.7133 0.3400 37038TIP3 H182013 7.654 11.357 3.244 -1.7982 1.3514 0.6400 37038TIP3 H282014 7.555 11.299 3.145 1.5433 -0.8907 -1.6127 37039TIP3 OH282015 5.769 7.408 9.990 -0.1325 -0.2023 -0.5190 37039TIP3 H182016 5.862 7.432 9.994 0.2203 -1.1103 -2.3274 37039TIP3 H282017 5.723 7.491 9.982 0.5355 0.2489 0.1498 37040TIP3 OH282018 11.270 1.438 0.888 0.1355 -0.4265 0.6684 37040TIP3 H182019 11.245 1.503 0.822 0.4883 0.3388 1.2709 37040TIP3 H282020 11.201 1.443 0.954 2.2742 2.5635 2.9581 37041TIP3 OH282021 6.825 8.881 10.914 -0.3865 -0.2095 -0.0091 37041TIP3 H182022 6.786 8.804 10.956 -0.9325 0.2833 0.4105 37041TIP3 H282023 6.869 8.928 10.986 -1.9259 1.0157 0.2048 37042TIP3 OH282024 3.690 5.022 12.716 0.2368 -0.2096 -0.2305 37042TIP3 H182025 3.738 4.940 12.707 -0.7791 -0.6327 -2.2768 37042TIP3 H282026 3.746 5.088 12.676 0.9253 0.0852 1.1575 37043TIP3 OH282027 0.293 3.382 2.862 -0.4476 -0.5859 0.0684 37043TIP3 H182028 0.314 3.473 2.882 -2.5259 0.6172 -2.5543 37043TIP3 H282029 0.331 3.332 2.934 1.6484 2.2199 1.1081 37044TIP3 OH282030 6.201 2.834 12.525 0.5261 -0.6148 -0.0522 37044TIP3 H182031 6.160 2.919 12.509 0.4730 -0.7190 -0.4987 37044TIP3 H282032 6.287 2.840 12.483 0.5106 -0.7905 -0.1117 37045TIP3 OH282033 9.972 1.851 0.406 0.7641 -0.2617 0.6955 37045TIP3 H182034 9.997 1.940 0.382 0.4482 -0.1202 0.8792 37045TIP3 H282035 9.936 1.814 0.325 -2.0559 0.8412 1.3184 37046TIP3 OH282036 3.301 4.794 12.096 0.3718 -0.5313 0.0582 37046TIP3 H182037 3.386 4.837 12.108 0.2339 0.1560 -1.2177 37046TIP3 H282038 3.276 4.765 12.183 2.2715 -1.4425 0.3434 37047TIP3 OH282039 5.584 3.535 13.065 0.3339 -0.5336 -0.0394 37047TIP3 H182040 5.530 3.504 13.138 0.2808 0.5144 0.3797 37047TIP3 H282041 5.540 3.499 12.987 -1.0038 0.2876 0.2912 37048TIP3 OH282042 11.958 5.501 1.134 -0.0859 0.7697 -0.3672 37048TIP3 H182043 11.926 5.429 1.189 -2.1292 0.0039 -2.3943 37048TIP3 H282044 12.000 5.459 1.060 3.0757 1.7953 0.6922 37049TIP3 OH282045 4.720 5.624 0.789 0.4709 0.1224 0.2081 37049TIP3 H182046 4.756 5.566 0.722 0.2309 -1.5066 1.4337 37049TIP3 H282047 4.744 5.712 0.760 1.2210 -0.6072 -1.4891 37050TIP3 OH282048 4.353 10.042 4.336 0.1413 -0.3446 -0.0320 37050TIP3 H182049 4.378 9.951 4.352 0.4596 -0.6014 -1.7479 37050TIP3 H282050 4.332 10.077 4.423 1.7240 -1.5335 0.8843 37051TIP3 OH282051 7.207 11.052 0.507 -0.0271 -0.1270 0.0562 37051TIP3 H182052 7.156 10.994 0.451 0.9818 -1.2354 0.2356 37051TIP3 H282053 7.286 11.072 0.456 1.4245 -2.0368 1.4246 37052TIP3 OH282054 10.719 5.317 11.380 -0.3761 0.7439 0.2131 37052TIP3 H182055 10.719 5.412 11.387 -0.7362 0.7578 0.0530 37052TIP3 H282056 10.669 5.287 11.455 -1.4874 0.7486 -0.5049 37053TIP3 OH282057 7.833 7.731 12.785 0.5019 0.3855 0.4724 37053TIP3 H182058 7.774 7.781 12.729 0.6231 -0.5880 -0.5633 37053TIP3 H282059 7.916 7.778 12.781 0.8408 -0.2842 -1.1338 37054TIP3 OH282060 7.405 11.303 2.330 -0.3021 0.1008 -0.3459 37054TIP3 H182061 7.319 11.280 2.366 -0.7761 -1.5222 -2.3075 37054TIP3 H282062 7.428 11.229 2.274 1.5031 1.3454 -1.3609 37055TIP3 OH282063 0.265 1.290 3.409 0.3096 0.2308 -0.3351 37055TIP3 H182064 0.217 1.289 3.326 1.4110 -0.6039 -0.9814 37055TIP3 H282065 0.263 1.381 3.437 -2.9102 0.0790 0.4393 37056TIP3 OH282066 4.495 5.185 4.587 -0.0316 0.9940 0.1932 37056TIP3 H182067 4.436 5.204 4.514 1.0051 2.6796 -0.2844 37056TIP3 H282068 4.558 5.122 4.552 -1.7980 -1.2712 0.8818 37057TIP3 OH282069 11.625 8.449 3.682 0.5646 0.3535 -0.3262 37057TIP3 H182070 11.588 8.362 3.672 -0.5198 0.7261 0.2840 37057TIP3 H282071 11.713 8.443 3.644 0.0554 -0.6727 -1.3616 37058TIP3 OH282072 9.975 9.322 0.459 0.6187 -0.0483 0.5602 37058TIP3 H182073 10.037 9.333 0.531 1.3046 0.2949 -0.0719 37058TIP3 H282074 9.889 9.333 0.500 0.9050 -1.3582 1.6060 37059TIP3 OH282075 5.998 11.366 9.488 0.5224 0.0294 -0.1161 37059TIP3 H182076 5.943 11.415 9.426 1.0223 0.6866 -0.0610 37059TIP3 H282077 5.994 11.276 9.457 -1.1742 -0.0826 0.3301 37060TIP3 OH282078 8.375 5.639 2.445 0.1893 0.1600 -0.4121 37060TIP3 H182079 8.287 5.674 2.433 -0.7756 -1.1793 2.0449 37060TIP3 H282080 8.423 5.710 2.487 0.1196 0.6770 -1.1859 37061TIP3 OH282081 8.125 6.699 13.884 -0.3244 0.3307 0.2673 37061TIP3 H182082 8.064 6.762 13.922 -0.5246 0.6503 -0.5664 37061TIP3 H282083 8.087 6.678 13.799 -0.1486 -0.7584 0.4452 37062TIP3 OH282084 6.965 7.578 12.803 0.2765 -0.1412 0.1475 37062TIP3 H182085 6.891 7.632 12.831 -1.5908 -1.5854 -1.6108 37062TIP3 H282086 7.041 7.617 12.845 -1.6841 0.0998 3.9699 37063TIP3 OH282087 7.071 10.689 3.842 -0.3589 0.3607 -0.3192 37063TIP3 H182088 6.985 10.681 3.884 -0.2021 -0.6187 -0.1474 37063TIP3 H282089 7.133 10.687 3.914 -0.1026 -1.0688 -0.5424 37064TIP3 OH282090 5.115 2.471 9.261 0.3950 -0.8425 0.7367 37064TIP3 H182091 5.036 2.462 9.208 0.1325 -1.5314 1.2225 37064TIP3 H282092 5.179 2.512 9.202 -0.7637 1.1998 0.7983 37065TIP3 OH282093 0.681 1.000 13.391 0.0672 -0.1064 -0.5554 37065TIP3 H182094 0.723 1.008 13.477 1.7301 4.4141 -1.5069 37065TIP3 H282095 0.648 0.910 13.389 -0.8584 -0.2945 5.0896 37066TIP3 OH282096 4.819 1.020 12.460 0.1103 0.2520 -0.6084 37066TIP3 H182097 4.754 1.086 12.484 2.1967 1.8471 1.0720 37066TIP3 H282098 4.874 1.064 12.395 -0.9546 -1.4211 -2.7738 37067TIP3 OH282099 10.771 0.920 2.769 0.5843 0.0250 -0.2772 37067TIP3 H182100 10.693 0.934 2.823 0.1511 -0.6577 -0.7093 37067TIP3 H282101 10.790 0.827 2.778 0.6064 -0.0638 -1.1631 37068TIP3 OH282102 2.952 10.803 12.743 -0.2076 0.2585 0.8042 37068TIP3 H182103 2.923 10.715 12.767 -1.2335 0.2243 -0.4272 37068TIP3 H282104 2.930 10.857 12.819 -2.6893 0.0318 0.3461 37069TIP3 OH282105 6.436 2.906 13.523 0.0965 0.2135 0.2556 37069TIP3 H182106 6.415 2.822 13.484 2.5786 -0.8826 1.0392 37069TIP3 H282107 6.357 2.933 13.569 -0.9449 -1.3465 -0.5432 37070TIP3 OH282108 12.086 8.728 10.718 -0.1932 -0.2048 0.0169 37070TIP3 H182109 12.057 8.716 10.809 -0.5798 -1.7756 -0.2861 37070TIP3 H282110 0.057 8.716 10.722 -0.3038 -1.1474 0.1015 37071TIP3 OH282111 2.043 2.351 10.496 -0.8370 0.3589 -0.7526 37071TIP3 H182112 2.073 2.377 10.409 2.1946 3.1683 0.8982 37071TIP3 H282113 1.986 2.422 10.524 0.7509 1.1374 0.6633 37072TIP3 OH282114 8.329 3.429 1.321 0.4242 -0.0167 0.3333 37072TIP3 H182115 8.290 3.482 1.390 0.5223 -1.2166 1.3519 37072TIP3 H282116 8.423 3.434 1.336 0.4042 -1.0284 0.8876 37073TIP3 OH282117 0.018 3.922 2.459 0.5688 0.4583 -0.1213 37073TIP3 H182118 0.042 3.856 2.395 1.6724 -0.4674 1.1940 37073TIP3 H282119 0.101 3.961 2.487 0.0024 1.8382 -0.2570 37074TIP3 OH282120 9.657 4.591 1.565 -0.0461 -0.4336 -0.1353 37074TIP3 H182121 9.683 4.502 1.539 -1.1252 -0.9196 0.3925 37074TIP3 H282122 9.584 4.613 1.507 0.4267 0.2587 -0.4881 37075TIP3 OH282123 6.189 10.036 2.543 0.1890 0.5671 -0.5449 37075TIP3 H182124 6.204 10.061 2.634 -0.7390 -3.9983 1.1429 37075TIP3 H282125 6.277 10.025 2.507 0.5726 1.7542 -0.0345 37076TIP3 OH282126 8.972 5.089 0.203 0.1650 -0.6377 0.2244 37076TIP3 H182127 9.030 5.087 0.126 -0.3580 0.3854 -0.2147 37076TIP3 H282128 9.026 5.123 0.273 0.2215 -0.1141 -0.0724 37077TIP3 OH282129 3.360 11.650 10.391 0.3560 0.0650 -0.3913 37077TIP3 H182130 3.357 11.698 10.308 -1.4175 -0.1650 -0.5030 37077TIP3 H282131 3.268 11.637 10.414 0.8211 -0.8247 1.0674 37078TIP3 OH282132 5.850 6.996 0.970 -0.2228 -0.6234 0.1295 37078TIP3 H182133 5.785 6.950 1.023 -0.8759 0.3150 0.1681 37078TIP3 H282134 5.829 7.089 0.981 0.9611 -0.3152 -0.0785 37079TIP3 OH282135 2.783 3.951 10.972 0.4036 0.2855 -0.0217 37079TIP3 H182136 2.874 3.972 10.989 0.4479 0.1950 -0.1419 37079TIP3 H282137 2.772 3.962 10.878 -0.0159 1.4436 0.1444 37080TIP3 OH282138 9.212 11.235 9.732 0.2034 -0.7694 -0.1629 37080TIP3 H182139 9.271 11.162 9.749 0.6859 0.1468 2.5567 37080TIP3 H282140 9.199 11.277 9.817 0.5936 2.8274 -1.6583 37081TIP3 OH282141 6.267 7.888 0.511 -0.0622 0.9817 -0.3241 37081TIP3 H182142 6.254 7.836 0.590 0.6957 0.2614 -0.6573 37081TIP3 H282143 6.342 7.847 0.467 0.8773 2.6390 -0.3487 37082TIP3 OH282144 6.083 5.386 13.458 -0.2587 0.1529 0.6256 37082TIP3 H182145 6.027 5.387 13.536 -1.1081 0.6985 0.0180 37082TIP3 H282146 6.067 5.470 13.416 0.4897 0.0189 0.0561 37083TIP3 OH282147 9.490 2.433 11.521 -0.4068 0.0171 0.0822 37083TIP3 H182148 9.493 2.495 11.594 -2.6279 0.9643 -0.5671 37083TIP3 H282149 9.398 2.408 11.514 -0.0173 -1.1387 -1.5262 37084TIP3 OH282150 1.721 4.291 14.557 0.3387 0.4194 0.1868 37084TIP3 H182151 1.654 4.355 14.580 0.0500 0.9155 -1.8225 37084TIP3 H282152 1.702 4.268 14.466 2.2505 -0.2492 -0.0916 37085TIP3 OH282153 3.953 2.316 0.600 0.1329 0.4459 -0.1000 37085TIP3 H182154 3.922 2.282 0.516 0.8092 -0.9237 0.1769 37085TIP3 H282155 4.048 2.306 0.597 0.1277 -0.1167 1.0166 37086TIP3 OH282156 3.448 11.439 14.112 0.6086 0.1230 0.1623 37086TIP3 H182157 3.442 11.344 14.123 -1.7527 0.2694 0.8969 37086TIP3 H282158 3.414 11.454 14.024 0.7973 0.2873 0.1198 37087TIP3 OH282159 1.956 0.653 0.676 0.1574 -0.2043 -0.1937 37087TIP3 H182160 1.871 0.631 0.715 -0.4649 0.3378 -1.1801 37087TIP3 H282161 1.968 0.587 0.608 -0.8643 1.3277 -1.9610 37088TIP3 OH282162 5.428 0.285 14.148 0.1893 0.2931 -0.1418 37088TIP3 H182163 5.430 0.376 14.118 -0.8307 0.9098 1.4690 37088TIP3 H282164 5.517 0.269 14.181 -0.1210 1.4356 1.4034 37089TIP3 OH282165 3.906 1.721 4.029 -0.2760 -0.5576 -0.2073 37089TIP3 H182166 3.884 1.637 3.988 0.3607 -0.8632 0.0645 37089TIP3 H282167 3.832 1.739 4.087 -0.7046 -0.6271 -0.7163 37090TIP3 OH282168 8.989 6.264 0.135 -0.2638 -0.1553 0.4471 37090TIP3 H182169 8.908 6.213 0.127 -0.3105 -0.7673 3.4638 37090TIP3 H282170 8.969 6.329 0.202 1.7903 -0.4695 1.4354 37091TIP3 OH282171 7.363 8.271 9.546 -0.4902 -0.0452 0.3773 37091TIP3 H182172 7.329 8.294 9.460 -0.1055 0.1084 0.2623 37091TIP3 H282173 7.406 8.186 9.534 -0.9891 -0.3259 0.5646 37092TIP3 OH282174 4.146 4.196 0.801 -0.1868 -0.4387 -0.2380 37092TIP3 H182175 4.066 4.144 0.802 0.6405 -1.7446 0.2717 37092TIP3 H282176 4.155 4.229 0.891 -0.7616 0.6958 -0.5832 37093TIP3 OH282177 3.920 1.229 5.293 0.2832 -0.0351 -0.1291 37093TIP3 H182178 3.904 1.321 5.313 -0.3064 0.1836 -1.4659 37093TIP3 H282179 4.013 1.226 5.270 0.3068 0.2225 -0.0768 37094TIP3 OH282180 0.254 2.896 1.989 0.7604 0.1827 0.4717 37094TIP3 H182181 0.210 2.974 1.956 -0.6065 -0.7802 -0.0663 37094TIP3 H282182 0.342 2.927 2.013 1.0696 1.4346 -1.9010 37095TIP3 OH282183 11.120 2.660 4.948 -0.3497 -0.0984 -0.1108 37095TIP3 H182184 11.160 2.626 4.868 -1.2124 2.4926 -1.7629 37095TIP3 H282185 11.076 2.740 4.921 -0.3133 1.1554 3.0570 37096TIP3 OH282186 2.480 8.267 13.119 0.0089 0.0553 0.2367 37096TIP3 H182187 2.541 8.327 13.162 0.3794 -1.1339 1.4607 37096TIP3 H282188 2.407 8.261 13.181 -1.2072 1.1744 -1.0402 37097TIP3 OH282189 11.536 1.089 4.147 0.1267 0.1275 -0.1082 37097TIP3 H182190 11.591 1.162 4.173 -0.6312 0.7516 -0.2076 37097TIP3 H282191 11.569 1.063 4.061 1.1080 -0.3825 0.4080 37098TIP3 OH282192 4.199 7.406 14.176 0.6632 -0.2973 -0.3274 37098TIP3 H182193 4.118 7.435 14.136 0.0910 -1.6841 -0.2451 37098TIP3 H282194 4.242 7.353 14.108 -0.4384 -2.8939 0.8460 37099TIP3 OH282195 8.700 11.918 10.946 -0.0057 -0.0420 -0.4837 37099TIP3 H182196 8.646 11.939 11.023 2.4517 -0.7511 1.5731 37099TIP3 H282197 8.649 11.949 10.872 -1.8156 2.2312 1.5399 37100TIP3 OH282198 11.621 6.612 13.624 -0.6900 -0.1360 0.2281 37100TIP3 H182199 11.653 6.528 13.656 1.4653 0.6819 0.3849 37100TIP3 H282200 11.528 6.612 13.645 -0.2206 -1.4038 2.6163 37101TIP3 OH282201 2.787 0.343 3.935 0.4310 -1.0429 0.1255 37101TIP3 H182202 2.764 0.274 3.873 -0.3152 0.5638 -1.4660 37101TIP3 H282203 2.705 0.362 3.980 0.2226 -0.0685 -0.6372 37102TIP3 OH282204 3.244 3.118 1.611 0.2352 0.0246 0.0068 37102TIP3 H182205 3.256 3.209 1.585 -1.1490 0.2521 0.0961 37102TIP3 H282206 3.149 3.108 1.621 0.4684 0.1086 5.2972 37103TIP3 OH282207 10.412 1.978 10.569 -0.6034 0.3077 0.5652 37103TIP3 H182208 10.329 2.011 10.535 0.7872 3.3261 -0.2529 37103TIP3 H282209 10.467 1.965 10.492 0.2694 0.1391 1.1970 37104TIP3 OH282210 11.788 7.306 13.271 0.3605 0.1827 -0.0142 37104TIP3 H182211 11.880 7.304 13.298 0.2319 -0.0620 0.4206 37104TIP3 H282212 11.760 7.396 13.289 0.2192 -0.0355 0.8826 37105TIP3 OH282213 0.043 10.311 4.934 -0.0458 -0.8222 0.1978 37105TIP3 H182214 12.116 10.231 4.951 -0.6212 -0.2744 1.1102 37105TIP3 H282215 0.087 10.329 5.016 -1.9402 1.2129 0.8660 37106TIP3 OH282216 12.015 8.498 10.137 -0.1630 -0.3580 -0.0297 37106TIP3 H182217 11.952 8.516 10.067 -0.5000 -1.1872 0.0511 37106TIP3 H282218 12.029 8.584 10.178 -0.4240 0.0254 -0.7186 37107TIP3 OH282219 7.455 2.672 2.942 -0.5890 0.3381 0.1991 37107TIP3 H182220 7.534 2.664 2.997 -1.3420 -0.1623 1.2330 37107TIP3 H282221 7.483 2.728 2.869 0.4157 1.1305 1.1410 37108TIP3 OH282222 5.918 9.601 15.084 0.0604 0.4275 0.1249 37108TIP3 H182223 5.918 9.549 15.003 -0.2351 -0.2639 0.5603 37108TIP3 H282224 6.008 9.632 15.093 -0.4577 2.7977 -1.8951 37109TIP3 OH282225 4.119 4.661 11.866 0.2951 0.5439 -0.3440 37109TIP3 H182226 4.162 4.689 11.947 1.7350 -1.4131 -0.3679 37109TIP3 H282227 4.190 4.623 11.813 -0.9275 0.1892 -1.7872 37110TIP3 OH282228 11.936 7.454 3.915 0.0210 -0.1113 -0.3845 37110TIP3 H182229 12.020 7.500 3.909 0.8993 -1.5951 -0.0299 37110TIP3 H282230 11.902 7.477 4.001 0.0497 0.5016 -0.5313 37111TIP3 OH282231 8.665 6.382 12.941 -0.3876 0.7616 -0.2035 37111TIP3 H182232 8.684 6.292 12.915 -2.8367 -0.2225 1.0912 37111TIP3 H282233 8.744 6.411 12.987 0.4464 -0.7108 -0.6510 37112TIP3 OH282234 3.050 9.537 0.297 -0.1244 -0.6180 0.0701 37112TIP3 H182235 3.130 9.499 0.333 0.0405 -0.7743 -0.4518 37112TIP3 H282236 3.006 9.576 0.372 0.2449 -0.8823 0.4275 37113TIP3 OH282237 9.469 7.719 5.608 -0.1893 -0.0648 0.2372 37113TIP3 H182238 9.374 7.726 5.609 -0.1204 0.8534 0.6848 37113TIP3 H282239 9.500 7.785 5.669 0.7931 0.6493 -0.9688 37114TIP3 OH282240 7.286 9.890 4.358 -0.0722 -0.4509 -0.3896 37114TIP3 H182241 7.267 9.976 4.396 1.5623 -0.0554 -0.3965 37114TIP3 H282242 7.200 9.853 4.339 -0.8482 0.5722 0.9538 37115TIP3 OH282243 4.772 4.263 4.041 -0.5122 0.0822 0.1470 37115TIP3 H182244 4.845 4.251 3.980 -0.5907 0.7927 -0.1053 37115TIP3 H282245 4.700 4.292 3.986 -1.4916 -2.1660 0.1614 37116TIP3 OH282246 5.756 2.993 0.721 0.1108 0.2571 -0.2559 37116TIP3 H182247 5.755 2.911 0.671 -0.9454 -0.0462 0.2149 37116TIP3 H282248 5.687 3.046 0.682 -0.3658 0.2295 0.5167 37117TIP3 OH282249 5.541 6.585 13.103 0.0226 0.2094 0.0499 37117TIP3 H182250 5.542 6.616 13.013 2.3682 -1.4624 -0.6008 37117TIP3 H282251 5.523 6.663 13.156 -2.9848 0.9465 -1.8627 37118TIP3 OH282252 8.224 10.701 0.221 0.1688 0.3849 -0.0029 37118TIP3 H182253 8.187 10.777 0.175 0.1156 -0.5916 -1.6251 37118TIP3 H282254 8.173 10.696 0.303 -0.0209 1.9050 0.0007 37119TIP3 OH282255 8.131 11.130 4.538 0.0430 -0.3992 0.3702 37119TIP3 H182256 8.037 11.135 4.552 -0.0088 -2.5496 1.2744 37119TIP3 H282257 8.158 11.050 4.584 2.1234 -0.4711 -0.8218 37120TIP3 OH282258 3.094 3.045 3.692 -0.1186 -0.1289 0.1336 37120TIP3 H182259 3.097 2.962 3.739 -1.6724 0.5912 1.6205 37120TIP3 H282260 3.179 3.086 3.709 0.6206 -1.3338 -0.5262 37121TIP3 OH282261 1.826 11.585 5.601 -0.0320 -0.6411 0.0828 37121TIP3 H182262 1.814 11.621 5.689 1.3580 -0.6043 0.2668 37121TIP3 H282263 1.737 11.584 5.564 -0.2807 2.0129 0.4245 37122TIP3 OH282264 9.424 7.703 3.037 -0.0270 -0.0236 -0.1092 37122TIP3 H182265 9.328 7.696 3.033 -0.1324 0.2698 1.2754 37122TIP3 H282266 9.445 7.771 2.973 -0.7809 0.0877 -0.2567 37123TIP3 OH282267 2.071 2.935 14.163 0.2894 0.3182 0.1102 37123TIP3 H182268 2.031 2.963 14.081 1.6948 1.5577 -0.1931 37123TIP3 H282269 2.027 2.852 14.184 1.3049 -1.1565 -2.9923 37124TIP3 OH282270 9.070 1.939 13.139 -0.0493 0.5218 0.0931 37124TIP3 H182271 9.085 1.980 13.224 -1.0047 0.0482 0.4958 37124TIP3 H282272 9.156 1.904 13.114 0.3427 1.0847 0.6318 37125TIP3 OH282273 9.946 12.030 4.861 0.4822 0.4914 0.4560 37125TIP3 H182274 9.876 11.977 4.898 2.7065 -1.1336 2.6278 37125TIP3 H282275 9.957 12.102 4.922 1.1202 0.3743 0.4878 37126TIP3 OH282276 4.868 3.664 12.184 0.4202 0.1106 0.2190 37126TIP3 H182277 4.945 3.707 12.221 -0.1154 0.7541 0.6144 37126TIP3 H282278 4.796 3.693 12.240 -0.2949 0.5163 -0.8860 37127TIP3 OH282279 8.948 3.355 15.069 0.6730 -0.6537 0.2515 37127TIP3 H182280 8.909 3.268 15.075 -0.5222 -0.2101 -0.5974 37127TIP3 H282281 8.903 3.407 15.136 0.7185 -0.4450 0.1216 37128TIP3 OH282282 8.409 0.011 0.922 0.2380 0.4180 0.3166 37128TIP3 H182283 8.432 12.096 1.006 -2.2191 -1.2678 0.3127 37128TIP3 H282284 8.317 12.112 0.909 0.5751 0.4483 -2.9197 37129TIP3 OH282285 1.055 0.758 10.374 -0.0488 -0.0008 0.3064 37129TIP3 H182286 1.112 0.829 10.403 -1.1183 1.4531 -0.9876 37129TIP3 H282287 1.055 0.696 10.446 -0.7800 2.3363 2.4422 37130TIP3 OH282288 1.993 8.775 3.996 -0.0555 0.4115 -0.7369 37130TIP3 H182289 1.935 8.724 4.053 1.2699 -0.1391 0.1662 37130TIP3 H282290 1.939 8.796 3.920 -1.4300 -0.0931 0.0638 37131TIP3 OH282291 1.146 8.273 1.381 0.6842 -0.4982 0.4304 37131TIP3 H182292 1.217 8.303 1.324 -0.5330 0.9749 -0.4117 37131TIP3 H282293 1.070 8.270 1.323 -0.4133 0.1720 1.7833 37132TIP3 OH282294 7.256 10.784 2.309 -0.4689 0.2947 -0.5750 37132TIP3 H182295 7.279 10.849 2.376 -0.9353 1.0818 -1.1646 37132TIP3 H282296 7.335 10.729 2.302 -0.4739 0.0749 0.7334 37133TIP3 OH282297 7.858 7.627 11.264 0.2114 0.3108 -0.2868 37133TIP3 H182298 7.898 7.618 11.350 -1.1277 -1.8803 0.1830 37133TIP3 H282299 7.915 7.577 11.206 0.9869 1.5958 -0.6720 37134TIP3 OH282300 3.345 6.755 10.352 -0.0586 0.0418 0.2582 37134TIP3 H182301 3.400 6.686 10.315 1.3340 0.2708 1.7600 37134TIP3 H282302 3.376 6.764 10.442 -3.2106 -0.4758 1.5437 37135TIP3 OH282303 10.346 1.983 0.639 -0.0720 -0.1231 0.4520 37135TIP3 H182304 10.271 2.020 0.592 -0.6281 -0.9503 0.6592 37135TIP3 H282305 10.414 2.049 0.632 -0.7235 0.5127 -0.0118 37136TIP3 OH282306 0.868 6.554 11.341 -0.0987 -0.2854 0.1076 37136TIP3 H182307 0.791 6.610 11.352 -0.7407 -0.8255 -1.4094 37136TIP3 H282308 0.859 6.488 11.411 -0.9259 -0.2464 0.0505 37137TIP3 OH282309 3.182 11.707 9.761 -0.0531 -0.2656 0.5467 37137TIP3 H182310 3.246 11.760 9.713 -0.1964 0.8413 1.5206 37137TIP3 H282311 3.211 11.617 9.748 -0.2474 -0.0461 -1.8138 37138TIP3 OH282312 1.271 9.968 15.441 0.0421 0.0700 0.0805 37138TIP3 H182313 1.343 10.015 15.399 -0.0918 -1.3377 -1.8664 37138TIP3 H282314 1.307 9.881 15.460 -0.5062 0.0549 1.0988 37139TIP3 OH282315 6.214 1.743 3.151 0.5430 0.1795 -0.3169 37139TIP3 H182316 6.187 1.651 3.151 1.8237 -0.2545 -1.8386 37139TIP3 H282317 6.139 1.789 3.113 -0.3226 -0.1227 0.9453 37140TIP3 OH282318 4.572 7.688 11.461 0.4039 -0.4042 -1.0110 37140TIP3 H182319 4.545 7.665 11.550 -0.9419 -0.5777 -1.4300 37140TIP3 H282320 4.651 7.740 11.473 2.1417 -3.0897 0.0865 37141TIP3 OH282321 2.672 3.148 2.207 -0.0720 0.4013 -0.4381 37141TIP3 H182322 2.686 3.163 2.301 1.3216 0.4412 -0.6432 37141TIP3 H282323 2.589 3.192 2.189 -0.5113 0.1451 0.8335 37142TIP3 OH282324 0.725 11.023 15.393 0.0567 -0.5428 0.1822 37142TIP3 H182325 0.720 11.064 15.307 0.1358 -1.1995 -0.1369 37142TIP3 H282326 0.808 10.976 15.394 0.0622 -0.5348 0.6200 37143TIP3 OH282327 9.587 7.052 3.133 0.2863 0.3567 0.7412 37143TIP3 H182328 9.627 7.070 3.048 -0.2044 1.1254 0.6643 37143TIP3 H282329 9.495 7.034 3.114 0.4692 -0.9570 0.9656 37144TIP3 OH282330 3.753 2.747 13.802 -0.5323 0.0704 0.5516 37144TIP3 H182331 3.666 2.786 13.803 -0.9647 -0.7753 -0.8535 37144TIP3 H282332 3.749 2.676 13.866 -0.7373 0.3028 0.7958 37145TIP3 OH282333 11.562 0.014 12.684 -0.1646 -0.1786 0.2953 37145TIP3 H182334 11.473 0.048 12.673 -0.6347 -1.0679 1.1683 37145TIP3 H282335 11.617 0.092 12.692 -0.8412 0.3845 -0.4192 37146TIP3 OH282336 6.125 2.907 14.627 -0.3412 -0.3837 -0.3875 37146TIP3 H182337 6.214 2.889 14.598 -0.7734 0.8038 -2.7466 37146TIP3 H282338 6.122 3.002 14.637 -0.9591 -0.5353 1.1907 37147TIP3 OH282339 10.735 11.044 3.947 -0.2390 -0.2897 0.1030 37147TIP3 H182340 10.743 11.005 4.034 2.1494 -0.5280 -0.1768 37147TIP3 H282341 10.719 10.970 3.888 0.3183 -0.3852 0.0706 37148TIP3 OH282342 8.767 1.268 3.746 -0.7473 0.6764 0.1776 37148TIP3 H182343 8.683 1.237 3.711 0.8099 -2.8690 -0.8715 37148TIP3 H282344 8.792 1.339 3.688 -1.6916 -0.1891 -1.3706 37149TIP3 OH282345 5.627 5.172 6.109 -0.4765 -0.0905 0.4870 37149TIP3 H182346 5.553 5.184 6.169 -0.5072 -0.2170 0.4757 37149TIP3 H282347 5.650 5.079 6.118 -1.3399 -0.4519 -0.6833 37150TIP3 OH282348 7.042 3.805 4.207 -0.7828 0.0407 0.1283 37150TIP3 H182349 7.065 3.897 4.196 2.1487 -0.6719 -0.4699 37150TIP3 H282350 7.012 3.777 4.120 0.2957 -0.0240 -0.2393 37151TIP3 OH282351 3.765 4.438 0.132 0.1283 -0.4128 -0.4005 37151TIP3 H182352 3.820 4.489 0.193 0.2645 2.7817 -2.9006 37151TIP3 H282353 3.815 4.358 0.118 1.5543 0.0603 1.3691 37152TIP3 OH282354 11.916 11.969 2.085 -0.6558 0.0865 0.0369 37152TIP3 H182355 11.978 11.906 2.123 -0.0617 1.2386 1.0372 37152TIP3 H282356 11.884 11.926 2.005 1.2611 -0.6566 -0.3875 37153TIP3 OH282357 8.389 2.231 12.277 -0.5092 -0.0236 0.3737 37153TIP3 H182358 8.362 2.211 12.188 -1.7883 0.6059 0.6062 37153TIP3 H282359 8.408 2.145 12.316 -1.0880 -0.3934 -0.1389 37154TIP3 OH282360 10.259 3.233 2.353 -1.1020 0.1917 -0.4409 37154TIP3 H182361 10.207 3.181 2.414 -1.5840 -0.5900 -1.4968 37154TIP3 H282362 10.320 3.281 2.409 -0.4983 -1.6494 0.5684 37155TIP3 OH282363 5.097 7.287 11.359 0.1546 0.1584 0.6400 37155TIP3 H182364 5.011 7.319 11.384 0.1590 0.7912 -0.1056 37155TIP3 H282365 5.094 7.193 11.375 -0.7710 0.1323 0.3241 37156TIP3 OH282366 9.998 9.524 12.831 0.1913 -0.4055 0.1818 37156TIP3 H182367 9.927 9.559 12.886 -1.0900 -0.0651 -1.5930 37156TIP3 H282368 10.031 9.449 12.880 -0.9561 -0.1735 1.3781 37157TIP3 OH282369 12.028 9.050 4.010 -0.4548 0.1445 0.5149 37157TIP3 H182370 12.009 8.958 4.030 1.3244 -0.6232 -0.9982 37157TIP3 H282371 12.020 9.056 3.915 1.8533 0.8975 0.3143 37158TIP3 OH282372 9.430 3.374 4.104 -0.3246 -0.1373 -0.2743 37158TIP3 H182373 9.386 3.384 4.020 0.3353 -1.5997 -0.8296 37158TIP3 H282374 9.481 3.294 4.095 0.8956 0.4417 1.0329 37159TIP3 OH282375 2.097 0.030 11.938 -0.1065 -0.4864 0.1940 37159TIP3 H182376 2.182 0.073 11.943 -0.8571 1.0087 0.4535 37159TIP3 H282377 2.034 0.097 11.965 -1.4002 -1.4782 -0.2602 37160TIP3 OH282378 3.318 2.415 12.823 -0.0655 -0.5228 0.1816 37160TIP3 H182379 3.256 2.370 12.880 -1.7622 1.3498 -0.0651 37160TIP3 H282380 3.397 2.424 12.876 -0.4277 -1.8011 0.9920 37161TIP3 OH282381 6.788 4.930 9.762 -0.2062 -0.9179 0.3990 37161TIP3 H182382 6.732 5.006 9.779 1.4795 0.5851 -0.3904 37161TIP3 H282383 6.739 4.878 9.698 -0.5664 0.5812 -0.6094 37162TIP3 OH282384 11.792 6.841 11.271 0.3521 0.2011 0.3852 37162TIP3 H182385 11.765 6.759 11.230 -1.1304 1.2940 -0.9526 37162TIP3 H282386 11.780 6.826 11.365 1.4864 -1.5434 0.3062 37163TIP3 OH282387 4.585 6.163 1.873 -0.0582 0.1838 0.4769 37163TIP3 H182388 4.510 6.138 1.819 -0.1070 1.7262 -0.2179 37163TIP3 H282389 4.553 6.156 1.963 -1.2993 1.5375 0.1759 37164TIP3 OH282390 3.346 1.843 3.351 -0.9365 -0.6413 0.7655 37164TIP3 H182391 3.334 1.934 3.379 -0.3113 -0.0440 -0.8036 37164TIP3 H282392 3.382 1.799 3.428 0.4788 0.8655 1.0291 37165TIP3 OH282393 1.238 8.479 4.721 0.0885 0.2124 0.1248 37165TIP3 H182394 1.155 8.443 4.690 0.7077 -0.6514 -0.5779 37165TIP3 H282395 1.284 8.505 4.641 0.0016 1.8492 0.5700 37166TIP3 OH282396 8.127 0.645 11.056 0.3390 0.4047 -0.5323 37166TIP3 H182397 8.097 0.689 11.135 1.6586 1.6660 -0.6750 37166TIP3 H282398 8.048 0.633 11.003 -1.1672 -3.2407 2.1251 37167TIP3 OH282399 2.854 2.630 3.328 0.0674 0.4868 0.3488 37167TIP3 H182400 2.789 2.693 3.296 0.3975 1.4570 1.5415 37167TIP3 H282401 2.863 2.649 3.421 1.6393 -0.0067 0.3311 37168TIP3 OH282402 7.117 4.462 4.509 -0.5100 -0.2536 0.4989 37168TIP3 H182403 7.063 4.393 4.470 -0.9326 1.1138 -1.4869 37168TIP3 H282404 7.080 4.543 4.476 0.7903 0.8889 1.7090 37169TIP3 OH282405 0.717 5.547 14.391 -0.0590 -0.0589 -0.0656 37169TIP3 H182406 0.630 5.587 14.396 0.5475 1.3337 -0.3719 37169TIP3 H282407 0.709 5.467 14.444 -1.8773 -0.6344 -1.1074 37170TIP3 OH282408 9.077 5.058 0.830 0.6133 -0.3011 -0.0468 37170TIP3 H182409 9.109 5.147 0.815 -1.9748 0.5564 -0.9631 37170TIP3 H282410 9.156 5.004 0.830 2.0525 1.6111 -2.4000 37171TIP3 OH282411 9.779 5.168 3.372 0.4676 -0.5541 -0.4570 37171TIP3 H182412 9.827 5.086 3.384 1.6629 0.2072 0.1194 37171TIP3 H282413 9.738 5.158 3.286 0.2836 -1.8948 -0.2468 37172TIP3 OH282414 8.687 1.388 14.245 0.0168 0.2837 0.7822 37172TIP3 H182415 8.693 1.305 14.199 -1.2553 0.5945 0.0140 37172TIP3 H282416 8.713 1.454 14.181 -2.9421 0.8425 -0.0047 37173TIP3 OH282417 8.634 8.117 4.822 0.2168 0.3443 -0.2202 37173TIP3 H182418 8.634 8.075 4.908 -0.9227 1.3683 0.3120 37173TIP3 H282419 8.554 8.087 4.780 1.3270 -1.0655 -1.4320 37174TIP3 OH282420 3.707 7.952 12.427 0.3786 -0.0396 0.1608 37174TIP3 H182421 3.777 7.903 12.471 -0.0672 0.6857 1.7290 37174TIP3 H282422 3.752 8.023 12.382 0.7962 -0.5288 -0.2160 37175TIP3 OH282423 8.182 7.370 13.404 -0.1635 0.0954 -0.1240 37175TIP3 H182424 8.158 7.287 13.364 0.1053 1.1132 -2.5676 37175TIP3 H282425 8.207 7.348 13.494 -0.1000 -2.4378 -0.7131 37176TIP3 OH282426 0.052 0.218 12.012 -0.0831 0.6142 -0.2661 37176TIP3 H182427 0.113 0.145 12.009 -0.1882 0.3566 2.2019 37176TIP3 H282428 0.107 0.294 12.030 -0.3558 0.5323 0.9746 37177TIP3 OH282429 4.578 11.217 12.243 0.3011 0.4962 0.1804 37177TIP3 H182430 4.523 11.166 12.303 1.4369 0.6008 1.3347 37177TIP3 H282431 4.667 11.187 12.261 0.9193 2.3128 0.3169 37178TIP3 OH282432 7.585 10.751 3.973 0.2298 -0.4854 0.4284 37178TIP3 H182433 7.499 10.714 3.993 -0.5330 1.1573 0.3250 37178TIP3 H282434 7.617 10.699 3.899 -2.0105 0.7499 -1.5192 37179TIP3 OH282435 3.494 9.647 13.417 -0.2632 0.3081 0.0907 37179TIP3 H182436 3.454 9.652 13.330 -2.6526 1.0299 1.1365 37179TIP3 H282437 3.504 9.553 13.433 -0.8776 0.1320 -0.5062 37180TIP3 OH282438 9.826 8.283 3.094 -0.3783 -0.1874 0.7249 37180TIP3 H182439 9.741 8.319 3.121 -1.3989 -1.6957 -0.3020 37180TIP3 H282440 9.856 8.341 3.024 0.5889 1.6781 2.5635 37181TIP3 OH282441 6.474 4.548 13.691 0.3110 -0.5416 -0.9024 37181TIP3 H182442 6.391 4.550 13.644 -0.8142 -0.9544 0.9704 37181TIP3 H282443 6.507 4.459 13.679 -1.0540 -1.3294 0.8015 37182TIP3 OH282444 10.554 2.488 12.164 0.3126 0.0604 0.6387 37182TIP3 H182445 10.472 2.536 12.152 1.2835 1.1286 -3.6839 37182TIP3 H282446 10.529 2.396 12.155 -0.5302 0.3271 0.1038 37183TIP3 OH282447 2.057 8.052 4.608 0.2207 -0.7499 0.3712 37183TIP3 H182448 2.058 8.064 4.513 -0.0784 0.2772 0.4783 37183TIP3 H282449 1.965 8.059 4.633 0.3596 -0.3445 0.8025 37184TIP3 OH282450 4.653 3.750 15.208 -0.0255 -0.4947 -0.5133 37184TIP3 H182451 4.748 3.761 15.218 0.0595 -0.5931 -1.2017 37184TIP3 H282452 4.619 3.840 15.213 0.1406 -0.4216 -0.6763 37185TIP3 OH282453 2.576 8.732 14.655 0.0724 -0.3853 0.0082 37185TIP3 H182454 2.496 8.782 14.640 -1.8754 -2.8510 1.4326 37185TIP3 H282455 2.630 8.788 14.711 -0.6129 1.3197 -0.9691 37186TIP3 OH282456 1.764 4.936 14.088 0.5194 0.2621 -0.2392 37186TIP3 H182457 1.701 4.979 14.146 1.6694 1.7073 -0.0326 37186TIP3 H282458 1.713 4.866 14.046 -0.5780 -0.2039 1.7606 37187TIP3 OH282459 3.630 9.378 12.471 -0.2060 -0.6656 0.1780 37187TIP3 H182460 3.557 9.382 12.409 -0.6306 1.9980 0.7122 37187TIP3 H282461 3.596 9.416 12.552 1.3882 -0.5860 0.8679 37188TIP3 OH282462 10.391 0.198 4.893 -0.5911 0.5684 0.1890 37188TIP3 H182463 10.481 0.221 4.918 -0.7830 2.4474 -0.7189 37188TIP3 H282464 10.380 0.234 4.805 -1.8637 -0.6958 -0.2068 37189TIP3 OH282465 4.899 3.919 9.379 0.2102 0.5599 0.2454 37189TIP3 H182466 4.931 3.985 9.441 0.8038 -0.3958 0.9826 37189TIP3 H282467 4.825 3.878 9.424 0.5631 -0.0499 0.2829 37190TIP3 OH282468 0.358 7.111 3.324 -0.3505 -0.3321 0.6511 37190TIP3 H182469 0.333 7.203 3.340 -1.7458 -1.0066 2.8626 37190TIP3 H282470 0.326 7.093 3.236 -2.3564 0.6249 1.1147 37191TIP3 OH282471 10.677 11.606 13.103 0.1696 -0.4198 -0.2142 37191TIP3 H182472 10.748 11.668 13.113 0.1520 -0.4600 0.2011 37191TIP3 H282473 10.607 11.655 13.060 0.5168 -0.4351 -0.7919 37192TIP3 OH282474 6.795 4.258 12.071 0.2597 0.3839 -0.2711 37192TIP3 H182475 6.790 4.337 12.018 2.5704 -0.3739 -1.7623 37192TIP3 H282476 6.860 4.203 12.027 -0.0578 -1.6660 1.6150 37193TIP3 OH282477 8.285 7.553 12.611 0.2687 0.0417 0.1273 37193TIP3 H182478 8.231 7.503 12.673 1.1280 1.1975 1.8991 37193TIP3 H282479 8.229 7.626 12.585 0.3032 0.1914 0.4672 37194TIP3 OH282480 3.384 9.163 1.666 0.3593 0.4765 0.2554 37194TIP3 H182481 3.344 9.181 1.751 -0.5156 1.0164 -0.2581 37194TIP3 H282482 3.375 9.068 1.656 1.0278 0.3127 1.0199 37195TIP3 OH282483 1.445 6.056 10.244 0.0833 -0.0820 0.4307 37195TIP3 H182484 1.371 6.076 10.302 -0.0846 0.8840 -0.1063 37195TIP3 H282485 1.506 6.129 10.256 -0.3547 0.5949 -1.2559 37196TIP3 OH282486 6.013 2.756 2.280 -0.0298 -0.1924 0.0770 37196TIP3 H182487 6.074 2.690 2.312 -1.1967 -0.3777 2.0709 37196TIP3 H282488 5.929 2.733 2.319 -1.4089 0.1621 -2.4197 37197TIP3 OH282489 8.038 3.896 1.562 0.2011 -0.2701 0.3840 37197TIP3 H182490 8.118 3.937 1.593 -1.1218 2.2152 0.8578 37197TIP3 H282491 8.002 3.851 1.638 0.9710 -1.1642 0.2374 37198TIP3 OH282492 10.295 6.524 1.802 0.4859 -0.1016 0.6864 37198TIP3 H182493 10.214 6.529 1.752 2.4001 -0.4855 -2.8148 37198TIP3 H282494 10.294 6.437 1.842 -1.4127 0.4682 2.0095 37199TIP3 OH282495 3.326 9.666 5.078 0.3959 0.0406 -0.0428 37199TIP3 H182496 3.365 9.588 5.117 -1.2392 -0.9574 -0.2700 37199TIP3 H282497 3.232 9.657 5.096 -0.0550 1.0169 -1.6603 37200TIP3 OH282498 1.650 1.938 0.788 0.2542 0.2139 0.6103 37200TIP3 H182499 1.574 1.884 0.769 0.2379 0.8149 -1.1991 37200TIP3 H282500 1.724 1.890 0.752 0.8142 -0.4718 2.5513 37201TIP3 OH282501 10.846 8.482 12.609 -0.1878 0.5273 0.3402 37201TIP3 H182502 10.757 8.478 12.643 -0.8025 3.5666 -0.6255 37201TIP3 H282503 10.901 8.500 12.685 -0.3477 -1.3291 0.9339 37202TIP3 OH282504 4.053 7.166 1.549 0.3166 0.0808 0.5701 37202TIP3 H182505 3.982 7.225 1.574 0.4744 1.2895 -1.5879 37202TIP3 H282506 4.129 7.198 1.597 -0.2290 -0.2215 1.6608 37203TIP3 OH282507 7.510 8.332 1.276 0.6814 -0.1878 -0.3746 37203TIP3 H182508 7.498 8.417 1.318 -0.0919 0.2111 -1.3510 37203TIP3 H282509 7.567 8.283 1.335 0.7081 0.8223 0.4562 37204TIP3 OH282510 11.143 2.867 14.136 -0.0854 -0.0526 -0.0920 37204TIP3 H182511 11.149 2.782 14.092 -1.0247 -0.0771 -0.1768 37204TIP3 H282512 11.103 2.848 14.220 -0.3499 0.3196 -0.1331 37205TIP3 OH282513 0.704 4.064 0.631 -0.0656 0.1167 -0.5163 37205TIP3 H182514 0.745 4.091 0.713 0.1549 -0.4977 -0.4172 37205TIP3 H282515 0.634 4.128 0.616 2.4761 2.8081 -2.0346 37206TIP3 OH282516 5.446 5.902 0.303 0.6932 -0.0911 -0.1209 37206TIP3 H182517 5.489 5.957 0.368 0.6238 -1.6725 1.3358 37206TIP3 H282518 5.352 5.919 0.314 0.7347 0.4630 -0.5923 37207TIP3 OH282519 3.576 1.737 4.839 -0.1119 0.3824 0.4710 37207TIP3 H182520 3.543 1.656 4.802 0.7427 0.4864 -0.5306 37207TIP3 H282521 3.497 1.789 4.856 -0.5382 0.3784 -1.3119 37208TIP3 OH282522 10.114 4.051 14.420 0.4721 -0.1658 0.8623 37208TIP3 H182523 10.197 4.024 14.378 -0.2798 -0.4734 -0.4929 37208TIP3 H282524 10.083 4.124 14.367 0.1379 0.3103 1.7018 37209TIP3 OH282525 11.890 5.763 1.052 0.1896 -0.1646 -0.4710 37209TIP3 H182526 11.908 5.674 1.085 -1.4766 -0.9078 -1.4432 37209TIP3 H282527 11.857 5.810 1.128 -0.0099 -0.7277 -0.1994 37210TIP3 OH282528 1.001 9.338 9.963 -0.1666 0.0886 -0.2514 37210TIP3 H182529 1.053 9.355 9.884 1.6196 -1.3703 0.5178 37210TIP3 H282530 1.050 9.269 10.009 -2.0040 -0.2458 1.3336 37211TIP3 OH282531 6.867 0.436 11.244 0.0522 0.0500 -0.7994 37211TIP3 H182532 6.865 0.500 11.172 0.7902 0.2550 -0.6403 37211TIP3 H282533 6.854 0.352 11.201 -2.7145 0.4037 -0.8489 37212TIP3 OH282534 3.340 2.435 13.208 -0.8038 -0.0386 -0.0979 37212TIP3 H182535 3.384 2.410 13.289 -0.1465 -1.6888 -0.9089 37212TIP3 H282536 3.410 2.450 13.146 -1.3143 0.8784 -0.4760 37213TIP3 OH282537 2.006 5.751 11.764 0.2595 0.1159 -0.2144 37213TIP3 H182538 1.912 5.767 11.760 0.2907 0.2019 -0.7069 37213TIP3 H282539 2.036 5.799 11.841 -0.2333 -0.6188 0.4509 37214TIP3 OH282540 4.344 4.428 2.557 0.5199 0.4898 0.3913 37214TIP3 H182541 4.431 4.457 2.582 0.7223 0.9904 -0.7991 37214TIP3 H282542 4.284 4.490 2.598 0.7356 0.3119 0.9778 37215TIP3 OH282543 1.951 3.420 4.065 -0.1122 0.2719 0.0275 37215TIP3 H182544 1.895 3.477 4.118 0.9662 1.6836 -0.2928 37215TIP3 H282545 2.036 3.421 4.109 0.1106 -0.5608 -0.3569 37216TIP3 OH282546 8.132 9.266 10.423 -0.0378 0.3635 0.2091 37216TIP3 H182547 8.073 9.190 10.433 -0.7944 0.9855 0.5952 37216TIP3 H282548 8.075 9.342 10.436 0.8371 0.9887 0.4358 37217TIP3 OH282549 11.430 3.573 1.946 -0.4696 -0.2719 0.2576 37217TIP3 H182550 11.376 3.532 2.013 -1.5543 -0.0019 -0.4202 37217TIP3 H282551 11.432 3.510 1.874 -0.5476 0.0540 -0.0327 37218TIP3 OH282552 0.563 12.096 0.035 -0.0296 0.0276 0.1237 37218TIP3 H182553 0.595 0.051 0.080 0.8091 -0.6552 0.7631 37218TIP3 H282554 0.468 12.102 0.041 0.0473 0.2860 1.4498 37219TIP3 OH282555 11.997 2.260 11.809 0.2694 -0.5330 0.3916 37219TIP3 H182556 11.996 2.274 11.904 2.5449 0.0910 0.3818 37219TIP3 H282557 11.967 2.170 11.798 -0.2221 -0.5548 1.6670 37220TIP3 OH282558 0.990 3.992 14.301 -0.0494 0.0859 0.0121 37220TIP3 H182559 1.057 3.991 14.232 -0.0126 1.8637 -0.0338 37220TIP3 H282560 0.907 3.997 14.254 -0.1268 -0.4712 0.0869 37221TIP3 OH282561 9.172 4.041 10.592 -0.3041 -0.2276 0.2397 37221TIP3 H182562 9.175 3.981 10.518 -1.1707 -0.8078 0.6564 37221TIP3 H282563 9.216 4.120 10.561 1.4862 -1.3017 -0.0980 37222TIP3 OH282564 9.176 1.917 13.721 0.6003 -0.2598 0.0388 37222TIP3 H182565 9.211 1.879 13.641 1.9037 2.5184 -0.8676 37222TIP3 H282566 9.254 1.946 13.769 -0.2494 0.7568 0.8467 37223TIP3 OH282567 12.022 9.643 3.408 -0.7760 0.4418 0.6822 37223TIP3 H182568 12.032 9.713 3.344 -0.5860 0.8238 1.1169 37223TIP3 H282569 12.084 9.576 3.381 -1.5679 0.0612 -0.2271 37224TIP3 OH282570 4.817 8.807 10.441 0.0608 -0.3022 -0.4998 37224TIP3 H182571 4.828 8.777 10.351 0.5926 -0.4930 -0.3780 37224TIP3 H282572 4.771 8.890 10.434 -1.2060 -1.0119 -0.8609 37225TIP3 OH282573 6.308 0.642 9.884 -0.2593 -0.1636 -0.6867 37225TIP3 H182574 6.229 0.633 9.831 -0.8017 1.0271 -0.0997 37225TIP3 H282575 6.288 0.597 9.966 0.6264 -2.1200 -1.4807 37226TIP3 OH282576 5.755 7.160 12.417 0.2444 -0.5753 -0.0000 37226TIP3 H182577 5.759 7.081 12.471 -1.5161 -0.4867 0.3195 37226TIP3 H282578 5.699 7.136 12.343 2.0248 -0.4643 -1.4479 37227TIP3 OH282579 11.887 0.241 12.028 0.0882 -0.4427 -0.7026 37227TIP3 H182580 11.982 0.224 12.022 0.6553 2.1147 -0.1592 37227TIP3 H282581 11.847 0.157 12.008 2.4981 -2.7545 2.9386 37228TIP3 OH282582 9.783 10.887 2.916 -0.1981 0.6499 0.0203 37228TIP3 H182583 9.864 10.929 2.946 0.2026 -0.4899 0.6225 37228TIP3 H282584 9.736 10.866 2.997 -0.1270 -0.5226 -0.2204 37229TIP3 OH282585 4.482 10.770 11.542 -0.2721 -0.2852 0.1726 37229TIP3 H182586 4.448 10.787 11.454 1.3958 0.5442 -0.3404 37229TIP3 H282587 4.454 10.846 11.593 0.6707 0.3275 -0.2122 37230TIP3 OH282588 6.969 11.745 3.288 -0.7974 0.0296 -0.0730 37230TIP3 H182589 6.929 11.782 3.368 -0.8901 1.7626 -0.8679 37230TIP3 H282590 6.932 11.798 3.217 0.7237 -0.2385 -1.0951 37231TIP3 OH282591 3.920 8.472 15.301 0.6197 0.1337 -0.6237 37231TIP3 H182592 3.986 8.411 15.334 1.7416 0.9657 -1.2602 37231TIP3 H282593 3.971 8.542 15.259 -0.6491 1.1026 -0.6068 37232TIP3 OH282594 11.956 7.591 4.630 0.1771 0.2490 0.2649 37232TIP3 H182595 12.042 7.602 4.670 -0.6819 0.7005 2.1147 37232TIP3 H282596 11.942 7.497 4.630 0.5445 0.1915 0.2392 37233TIP3 OH282597 5.135 10.396 14.443 -0.0013 0.0794 -0.0521 37233TIP3 H182598 5.137 10.302 14.423 -1.0485 -0.0241 0.2669 37233TIP3 H282599 5.044 10.422 14.425 -0.3864 0.4833 2.1956 37234TIP3 OH282600 0.080 2.861 0.371 0.5030 0.3798 -0.0653 37234TIP3 H182601 12.115 2.839 0.343 0.5612 -2.2203 1.4832 37234TIP3 H282602 0.136 2.825 0.301 0.3884 2.3005 -1.2013 37235TIP3 OH282603 4.545 5.628 9.157 0.1606 -0.5482 0.4238 37235TIP3 H182604 4.561 5.561 9.090 0.4326 -0.4640 0.4020 37235TIP3 H282605 4.452 5.618 9.179 0.5870 -2.1694 1.7480 37236TIP3 OH282606 10.132 2.976 5.583 -1.1655 0.8599 -0.0163 37236TIP3 H182607 10.209 3.012 5.627 0.8581 0.1903 -2.7243 37236TIP3 H282608 10.146 2.995 5.490 -2.0366 -3.0724 -1.1468 37237TIP3 OH282609 2.966 6.708 12.443 -0.6641 -0.3549 0.1064 37237TIP3 H182610 3.030 6.771 12.476 -0.7875 0.1679 -0.6199 37237TIP3 H282611 2.902 6.762 12.396 -0.7079 -1.0270 -0.6321 37238TIP3 OH282612 5.480 4.556 4.567 -0.1486 0.4178 0.7251 37238TIP3 H182613 5.404 4.562 4.625 -0.2518 0.7997 0.5580 37238TIP3 H282614 5.457 4.612 4.493 0.3005 0.5462 0.6811 37239TIP3 OH282615 7.139 1.697 1.518 0.2248 0.8514 -0.3983 37239TIP3 H182616 7.116 1.699 1.425 0.7033 -1.9263 -0.6639 37239TIP3 H282617 7.083 1.630 1.555 -0.6048 2.5322 1.5944 37240TIP3 OH282618 7.404 9.322 10.969 -0.1622 0.2834 0.1965 37240TIP3 H182619 7.443 9.236 10.985 -0.2832 0.5673 2.3771 37240TIP3 H282620 7.373 9.318 10.878 0.2762 -1.7878 0.0810 37241TIP3 OH282621 9.232 1.550 0.489 0.0340 0.8247 -0.2739 37241TIP3 H182622 9.140 1.565 0.467 -0.2864 -1.0219 -0.3962 37241TIP3 H282623 9.238 1.569 0.583 -0.2686 1.7421 -0.4335 37242TIP3 OH282624 7.071 6.579 13.342 0.2862 -0.4151 -0.3345 37242TIP3 H182625 7.010 6.619 13.405 1.2572 -0.0281 0.3980 37242TIP3 H282626 7.123 6.518 13.394 1.6311 0.4756 -0.5659 37243TIP3 OH282627 1.583 0.162 10.618 -0.9529 -0.3831 0.0904 37243TIP3 H182628 1.661 0.135 10.569 0.7279 -1.9541 3.3498 37243TIP3 H282629 1.618 0.209 10.693 -3.1919 -0.6880 1.3759 37244TIP3 OH282630 9.287 2.527 11.289 -0.2012 -0.2470 -1.0596 37244TIP3 H182631 9.271 2.447 11.238 0.0064 -0.1043 -1.3534 37244TIP3 H282632 9.332 2.585 11.228 -0.1986 0.0314 -0.7929 37245TIP3 OH282633 7.465 9.318 13.939 0.4566 -0.0296 -0.0787 37245TIP3 H182634 7.471 9.320 13.844 -1.8759 -0.5707 -0.3007 37245TIP3 H282635 7.500 9.232 13.963 1.3022 0.2170 -0.4037 37246TIP3 OH282636 8.360 11.528 1.029 -0.6090 -0.0983 -0.0469 37246TIP3 H182637 8.362 11.567 1.116 -0.2319 -1.8009 0.7310 37246TIP3 H282638 8.389 11.599 0.971 1.8851 0.2745 1.5116 37247TIP3 OH282639 7.601 8.453 15.322 -0.3860 0.1216 -0.3942 37247TIP3 H182640 7.506 8.451 15.330 -0.6704 2.1482 -2.3610 37247TIP3 H282641 7.632 8.489 15.405 -1.4856 1.0952 -0.3908 37248TIP3 OH282642 5.394 2.312 11.270 0.2581 0.3614 -0.1388 37248TIP3 H182643 5.395 2.304 11.175 0.5604 -0.9801 -0.0437 37248TIP3 H282644 5.470 2.367 11.290 0.7714 -0.1484 -0.6332 37249TIP3 OH282645 11.716 8.593 2.633 0.2764 0.2023 0.1262 37249TIP3 H182646 11.643 8.631 2.585 -0.2721 0.6313 1.2744 37249TIP3 H282647 11.691 8.501 2.646 -0.7273 0.6718 1.7239 37250TIP3 OH282648 5.671 11.278 0.490 0.1520 0.8692 -0.3848 37250TIP3 H182649 5.751 11.331 0.489 1.8368 -1.4943 -1.5441 37250TIP3 H282650 5.625 11.302 0.409 0.2152 1.4766 -0.2462 37251TIP3 OH282651 11.390 0.671 13.428 -0.5020 -0.2950 0.0854 37251TIP3 H182652 11.459 0.711 13.481 -0.3905 0.0006 -0.2868 37251TIP3 H282653 11.314 0.728 13.440 -0.2068 0.2999 -0.8233 37252TIP3 OH282654 3.406 8.572 11.993 0.1898 0.3176 -0.7667 37252TIP3 H182655 3.470 8.643 11.986 -0.9985 1.5498 0.2500 37252TIP3 H282656 3.330 8.612 12.036 -1.6133 -0.8647 -2.6471 37253TIP3 OH282657 9.662 7.498 13.248 0.3600 0.2375 -0.3527 37253TIP3 H182658 9.747 7.479 13.208 0.2580 3.7589 -2.6406 37253TIP3 H282659 9.605 7.427 13.217 2.2567 -2.1226 1.1151 37254TIP3 OH282660 7.142 8.434 13.655 0.1917 0.0305 0.0266 37254TIP3 H182661 7.134 8.349 13.698 1.8746 -0.1564 0.0529 37254TIP3 H282662 7.078 8.490 13.699 0.6649 -0.6149 1.5806 37255TIP3 OH282663 7.525 10.232 11.903 -0.1533 -0.0338 0.1916 37255TIP3 H182664 7.613 10.196 11.903 0.4716 1.3966 1.0489 37255TIP3 H282665 7.535 10.322 11.872 -1.6223 -0.4469 -1.6484 37256TIP3 OH282666 10.161 0.181 13.034 0.6562 -0.0776 0.0516 37256TIP3 H182667 10.117 0.108 13.077 0.7975 -0.1295 0.1100 37256TIP3 H282668 10.173 0.152 12.944 2.6575 -1.0331 0.5647 37257TIP3 OH282669 10.495 1.022 10.191 -0.0867 0.1151 -0.6190 37257TIP3 H182670 10.500 0.928 10.175 0.6829 -0.0870 0.6891 37257TIP3 H282671 10.532 1.061 10.111 -1.1381 -0.6391 -1.5061 37258TIP3 OH282672 3.960 6.660 4.291 0.0508 -0.6963 0.6486 37258TIP3 H182673 3.897 6.712 4.341 -2.0227 -0.1038 -2.3162 37258TIP3 H282674 4.037 6.716 4.283 -0.0555 -0.3254 2.0512 37259TIP3 OH282675 8.452 5.771 10.883 -0.1071 0.7353 -0.1343 37259TIP3 H182676 8.415 5.742 10.800 -0.8560 0.4132 0.3063 37259TIP3 H282677 8.508 5.698 10.911 -0.8733 0.2927 0.2730 37260TIP3 OH282678 9.957 0.448 13.934 0.1188 0.2708 -0.0835 37260TIP3 H182679 9.877 0.464 13.983 0.7018 2.2778 0.3140 37260TIP3 H282680 9.935 0.468 13.843 -0.0313 0.0246 -0.1020 37261TIP3 OH282681 7.482 10.263 3.207 0.1823 0.1378 0.3948 37261TIP3 H182682 7.475 10.262 3.303 1.1764 0.5137 0.4922 37261TIP3 H282683 7.571 10.232 3.190 -0.5344 -1.5366 -0.5005 37262TIP3 OH282684 8.394 10.762 13.088 -0.1413 -0.0238 -0.1149 37262TIP3 H182685 8.352 10.783 13.005 0.6539 1.7651 -0.1179 37262TIP3 H282686 8.365 10.831 13.148 0.6679 -0.2954 0.6181 37263TIP3 OH282687 9.051 5.244 13.584 0.0656 -0.3917 -0.5654 37263TIP3 H182688 9.142 5.214 13.590 -0.0383 -0.8234 -1.0726 37263TIP3 H282689 9.032 5.281 13.670 0.2818 -1.5472 -0.0054 37264TIP3 OH282690 7.404 5.517 13.755 0.1460 -0.3480 -0.7045 37264TIP3 H182691 7.401 5.588 13.819 2.2262 0.2208 -1.1713 37264TIP3 H282692 7.312 5.499 13.735 -0.4731 2.0121 -0.3405 37265TIP3 OH282693 6.193 5.754 11.244 0.2931 0.0179 0.5561 37265TIP3 H182694 6.217 5.753 11.336 -2.3911 0.3009 1.3463 37265TIP3 H282695 6.244 5.826 11.206 0.1176 1.0785 2.2349 37266TIP3 OH282696 5.708 11.630 12.069 -0.1947 -0.2134 0.2311 37266TIP3 H182697 5.716 11.541 12.033 -0.5573 -0.0300 -0.3187 37266TIP3 H282698 5.616 11.652 12.056 -0.0858 0.2744 0.2936 37267TIP3 OH282699 8.756 10.841 3.285 0.1832 0.1485 0.3498 37267TIP3 H182700 8.666 10.845 3.317 0.6031 1.3412 1.4268 37267TIP3 H282701 8.799 10.918 3.322 1.5198 -0.1169 -0.5707 37268TIP3 OH282702 10.737 9.170 4.353 0.2622 -0.6413 -0.3180 37268TIP3 H182703 10.659 9.207 4.312 1.8668 0.4734 -2.6504 37268TIP3 H282704 10.720 9.174 4.447 -2.2222 0.0516 -0.7314 37269TIP3 OH282705 0.349 2.635 13.974 0.0187 -0.1331 0.1071 37269TIP3 H182706 0.293 2.651 14.050 1.2736 -4.1572 2.1788 37269TIP3 H282707 0.438 2.643 14.008 0.6066 -2.0989 -0.8316 37270TIP3 OH282708 1.387 9.063 13.325 0.1090 0.0584 -0.4810 37270TIP3 H182709 1.335 8.990 13.359 1.2782 0.3477 2.1165 37270TIP3 H282710 1.472 9.023 13.304 1.4504 0.8618 2.8329 37271TIP3 OH282711 0.634 2.623 4.283 0.1448 0.3828 -0.1708 37271TIP3 H182712 0.693 2.687 4.244 2.7595 0.6326 3.6598 37271TIP3 H282713 0.671 2.538 4.258 0.5812 0.4985 0.0733 37272TIP3 OH282714 6.905 3.965 9.096 -0.5552 0.0443 -0.4651 37272TIP3 H182715 6.950 4.016 9.162 1.3214 -0.0247 -1.6023 37272TIP3 H282716 6.820 4.008 9.086 -0.1286 1.2062 0.5990 37273TIP3 OH282717 11.557 11.070 13.589 -0.2804 0.1705 0.8374 37273TIP3 H182718 11.494 10.998 13.581 -0.5134 0.3836 0.7098 37273TIP3 H282719 11.621 11.039 13.653 -0.6735 0.0636 1.1875 37274TIP3 OH282720 1.761 2.179 4.804 -0.4273 0.4761 -0.2042 37274TIP3 H182721 1.802 2.098 4.775 -1.4089 -0.1299 0.0304 37274TIP3 H282722 1.831 2.244 4.802 0.9095 -0.7951 1.5269 37275TIP3 OH282723 8.067 0.148 13.240 -0.6160 -0.4812 0.4256 37275TIP3 H182724 8.106 0.164 13.154 0.3158 -0.6744 0.7935 37275TIP3 H282725 8.084 0.228 13.289 0.2139 -0.9437 0.9053 37276TIP3 OH282726 11.980 10.964 4.379 0.2274 0.2463 -0.2412 37276TIP3 H182727 11.945 10.942 4.293 0.4507 0.1780 -0.3162 37276TIP3 H282728 11.993 10.880 4.422 -0.9526 0.3208 0.2946 37277TIP3 OH282729 10.952 12.061 9.724 0.1870 -0.0650 -0.4009 37277TIP3 H182730 10.910 0.017 9.756 0.3620 0.2749 -0.9935 37277TIP3 H282731 10.914 12.046 9.637 0.9053 -0.0357 -0.7330 37278TIP3 OH282732 0.074 5.432 13.692 -0.3038 0.1862 0.1312 37278TIP3 H182733 0.066 5.394 13.780 -3.7888 1.9653 0.7534 37278TIP3 H282734 12.110 5.426 13.655 0.4134 2.0423 -2.0969 37279TIP3 OH282735 1.272 10.798 0.100 0.0048 -0.2334 0.1240 37279TIP3 H182736 1.241 10.888 0.098 -0.8288 -0.5077 0.3476 37279TIP3 H282737 1.305 10.786 0.189 -0.3399 -0.3009 0.2414 37280TIP3 OH282738 4.988 8.504 12.479 -0.1386 0.1818 0.1381 37280TIP3 H182739 4.905 8.523 12.436 -1.6199 -0.3150 2.5575 37280TIP3 H282740 4.997 8.572 12.546 1.0432 -0.1917 0.3898 37281TIP3 OH282741 3.839 8.519 14.507 0.4729 0.1786 0.0432 37281TIP3 H182742 3.787 8.480 14.437 1.4240 -0.2020 -0.4691 37281TIP3 H282743 3.842 8.452 14.575 0.6051 0.0661 -0.0759 37282TIP3 OH282744 6.599 8.516 13.951 0.2639 -0.1482 0.1842 37282TIP3 H182745 6.632 8.476 14.032 -2.4493 0.0596 1.5149 37282TIP3 H282746 6.623 8.608 13.958 1.4785 -0.4280 -0.0873 37283TIP3 OH282747 1.348 2.133 10.535 -0.2538 -0.0616 0.9155 37283TIP3 H182748 1.341 2.040 10.555 -0.2153 -0.7028 -1.7325 37283TIP3 H282749 1.441 2.149 10.523 -0.0970 0.7126 2.7694 37284TIP3 OH282750 9.418 2.247 3.338 0.3402 0.0477 0.2307 37284TIP3 H182751 9.356 2.175 3.327 -1.0536 1.3051 -0.6495 37284TIP3 H282752 9.504 2.206 3.328 -0.3960 -1.4941 -0.1894 37285TIP3 OH282753 8.657 3.545 14.900 0.0561 -0.3782 0.5284 37285TIP3 H182754 8.641 3.479 14.833 0.1792 -0.6231 0.7394 37285TIP3 H282755 8.752 3.557 14.900 0.0966 -0.6798 0.9433 37286TIP3 OH282756 11.837 7.487 2.719 0.5068 -0.0799 0.1643 37286TIP3 H182757 11.925 7.521 2.734 -0.1432 1.5824 0.3825 37286TIP3 H282758 11.780 7.542 2.773 -0.5655 -1.9314 1.0459 37287TIP3 OH282759 9.167 11.634 11.297 0.0641 0.1140 -0.1044 37287TIP3 H182760 9.094 11.676 11.251 0.8088 0.2209 -1.2262 37287TIP3 H282761 9.203 11.571 11.234 0.5912 -0.3480 0.6353 37288TIP3 OH282762 2.163 10.643 0.071 -0.3766 0.4216 0.1100 37288TIP3 H182763 2.191 10.722 0.025 -0.6601 0.0178 -0.7841 37288TIP3 H282764 2.067 10.645 0.066 -0.4213 0.4111 0.7779 37289TIP3 OH282765 0.430 8.078 5.209 -0.2954 -0.0652 -0.3796 37289TIP3 H182766 0.479 8.003 5.173 2.3787 0.5727 1.6242 37289TIP3 H282767 0.377 8.039 5.279 -0.6805 -0.4138 -0.8613 37290TIP3 OH282768 3.605 11.994 3.135 -0.0999 0.3690 -0.2798 37290TIP3 H182769 3.568 12.079 3.158 0.2065 0.7245 -1.0700 37290TIP3 H282770 3.641 11.961 3.217 -2.8313 -0.3682 0.7450 37291TIP3 OH282771 8.244 11.059 2.735 -0.9569 0.4029 -0.4507 37291TIP3 H182772 8.223 11.152 2.745 -0.7884 0.3741 0.2269 37291TIP3 H282773 8.183 11.027 2.669 -1.0859 0.9688 -0.6124 37292TIP3 OH282774 7.316 5.761 1.177 0.0359 -0.4247 -0.3294 37292TIP3 H182775 7.352 5.700 1.112 0.8558 -1.1568 0.7687 37292TIP3 H282776 7.222 5.740 1.179 -0.7539 1.9587 -3.7073 37293TIP3 OH282777 7.947 6.873 7.341 -0.1388 -0.1122 0.2351 37293TIP3 H182778 7.958 6.788 7.385 -0.6965 -0.8401 -0.9728 37293TIP3 H282779 7.856 6.896 7.356 0.0052 0.2696 0.5373 37294TIP3 OH282780 0.534 1.878 15.055 -0.7818 -0.2470 0.8889 37294TIP3 H182781 0.625 1.853 15.075 -0.3675 -0.8720 -1.5554 37294TIP3 H282782 0.539 1.921 14.970 -2.5678 1.4443 1.5518 37295TIP3 OH282783 10.416 8.159 10.536 0.4142 0.1582 0.0357 37295TIP3 H182784 10.439 8.193 10.622 -0.0182 0.0406 0.1993 37295TIP3 H282785 10.358 8.226 10.498 -1.2590 -0.8185 0.7580 37296TIP3 OH282786 3.426 8.081 11.968 -0.8897 0.0181 0.0208 37296TIP3 H182787 3.496 8.068 11.904 -0.6373 0.0175 0.2956 37296TIP3 H282788 3.417 7.997 12.013 -0.9762 0.0564 0.0771 37297TIP3 OH282789 6.689 7.949 0.146 0.1045 0.3398 0.4272 37297TIP3 H182790 6.716 7.934 0.236 3.1982 -0.7177 -0.5193 37297TIP3 H282791 6.693 8.044 0.136 1.6875 0.3608 0.9453 37298TIP3 OH282792 0.145 9.617 15.007 1.0812 0.3281 0.1849 37298TIP3 H182793 0.156 9.540 14.951 1.4566 0.9870 -0.6670 37298TIP3 H282794 0.177 9.589 15.093 0.3496 -0.7483 0.1277 37299TIP3 OH282795 7.904 9.360 3.777 -0.8281 -0.1645 0.3443 37299TIP3 H182796 7.845 9.429 3.749 -2.0171 -1.2431 0.1256 37299TIP3 H282797 7.987 9.380 3.734 -1.0968 1.1901 0.4064 37300TIP3 OH282798 2.266 7.817 5.307 0.0217 -0.0909 -0.1988 37300TIP3 H182799 2.328 7.765 5.256 0.4119 -1.2033 1.3359 37300TIP3 H282800 2.195 7.837 5.247 1.4353 0.4751 -1.7642 37301TIP3 OH282801 7.083 7.247 11.387 -0.5352 0.3599 -0.2759 37301TIP3 H182802 7.157 7.190 11.407 -1.2983 -1.1704 -1.5958 37301TIP3 H282803 7.007 7.201 11.422 -1.1005 0.8429 -0.8375 37302TIP3 OH282804 2.042 0.433 0.438 -0.1710 0.0919 -0.3170 37302TIP3 H182805 1.982 0.492 0.392 0.3353 0.3508 -0.6531 37302TIP3 H282806 1.989 0.397 0.509 -0.8472 -0.0041 -0.8511 37303TIP3 OH282807 8.327 0.184 11.828 -0.3000 0.0408 -0.5566 37303TIP3 H182808 8.272 0.236 11.886 -1.3428 -0.1483 -1.3569 37303TIP3 H282809 8.410 0.233 11.824 0.3026 -0.5856 2.0710 37304TIP3 OH282810 8.608 3.366 10.753 0.6497 -0.4154 0.4833 37304TIP3 H182811 8.534 3.307 10.768 0.5896 -1.0141 -1.6911 37304TIP3 H282812 8.582 3.448 10.794 -0.6726 -0.9932 0.8722 37305TIP3 OH282813 8.787 3.026 11.238 0.4018 0.4916 -0.2618 37305TIP3 H182814 8.762 2.974 11.162 1.6541 -0.0659 -0.3188 37305TIP3 H282815 8.845 2.970 11.288 0.8436 1.4101 0.2919 37306TIP3 OH282816 8.123 2.238 14.687 -0.0445 -0.1557 -0.1979 37306TIP3 H182817 8.214 2.211 14.698 0.6130 1.6028 -1.0309 37306TIP3 H282818 8.117 2.321 14.734 -0.7454 0.6442 -1.6532 37307TIP3 OH282819 10.666 2.990 3.707 -0.1160 -0.0194 0.1291 37307TIP3 H182820 10.611 2.912 3.704 1.1067 -0.8634 -1.5769 37307TIP3 H282821 10.697 2.995 3.797 -1.4777 -0.5633 0.6522 37308TIP3 OH282822 6.561 8.181 9.789 -0.1532 0.4595 0.2395 37308TIP3 H182823 6.509 8.148 9.716 -0.5181 0.7419 0.3697 37308TIP3 H282824 6.651 8.156 9.768 -0.3008 0.2394 -0.1358 37309TIP3 OH282825 9.136 1.797 5.471 0.2093 -0.1101 0.1082 37309TIP3 H182826 9.044 1.805 5.447 -0.7369 0.7355 3.5151 37309TIP3 H282827 9.180 1.865 5.418 -1.2117 0.0230 -0.9683 37310TIP3 OH282828 4.670 2.637 9.873 0.1494 0.2446 -0.3772 37310TIP3 H182829 4.745 2.613 9.928 0.1597 0.9528 -0.0681 37310TIP3 H282830 4.709 2.662 9.790 0.3266 1.2966 0.0104 37311TIP3 OH282831 5.505 0.845 2.661 0.1200 0.8315 0.3299 37311TIP3 H182832 5.600 0.849 2.668 0.0109 1.1823 1.9602 37311TIP3 H282833 5.489 0.796 2.580 1.6885 -0.9320 1.0118 37312TIP3 OH282834 3.701 4.137 15.439 -0.5289 0.5277 -0.0926 37312TIP3 H182835 3.661 4.215 15.401 0.3653 1.2841 0.4588 37312TIP3 H282836 3.630 4.093 0.025 -2.4159 -1.8930 -4.5897 37313TIP3 OH282837 7.409 11.652 2.944 -0.2623 0.1230 0.3758 37313TIP3 H182838 7.495 11.633 2.906 -0.8468 -1.0016 -0.4569 37313TIP3 H282839 7.368 11.713 2.882 0.1736 1.1756 1.1098 37314TIP3 OH282840 8.113 3.009 1.067 0.0294 -0.1821 -0.0313 37314TIP3 H182841 8.180 3.076 1.056 1.5990 -1.6298 0.3666 37314TIP3 H282842 8.065 3.009 0.985 -0.7096 2.1065 0.3207 37315TIP3 OH282843 10.107 10.707 10.527 -0.3774 -0.6587 -0.3079 37315TIP3 H182844 10.066 10.727 10.442 0.4765 1.5848 -0.2628 37315TIP3 H282845 10.181 10.651 10.504 0.0656 0.2263 -1.1178 37316TIP3 OH282846 7.662 3.726 11.525 -0.3349 -0.0424 0.1644 37316TIP3 H182847 7.688 3.764 11.442 1.8030 -0.6508 0.5065 37316TIP3 H282848 7.571 3.700 11.512 -0.2170 0.3785 -1.7730 37317TIP3 OH282849 7.108 0.262 13.638 -0.5935 -0.0123 0.0397 37317TIP3 H182850 7.121 0.296 13.727 1.7146 -0.1384 -0.1995 37317TIP3 H282851 7.022 0.295 13.613 -0.3995 1.8069 1.5405 37318TIP3 OH282852 7.408 2.353 14.850 -0.5581 -0.0643 -0.0541 37318TIP3 H182853 7.394 2.262 14.825 -2.3133 0.1560 0.0114 37318TIP3 H282854 7.405 2.401 14.767 -0.7554 0.0607 0.0264 37319TIP3 OH282855 9.337 1.003 2.681 -0.8421 0.1176 0.6966 37319TIP3 H182856 9.344 0.919 2.726 0.4001 1.0513 2.3492 37319TIP3 H282857 9.323 1.067 2.750 -0.0711 1.4684 -0.3364 37320TIP3 OH282858 1.920 11.480 3.061 0.8346 0.5107 -0.6047 37320TIP3 H182859 1.930 11.396 3.105 -1.9423 0.8608 0.8710 37320TIP3 H282860 1.864 11.462 2.986 1.8695 0.7503 -1.4743 37321TIP3 OH282861 11.021 3.194 14.728 0.5685 -0.2810 -0.2245 37321TIP3 H182862 10.932 3.160 14.736 0.2865 -0.1581 -2.2697 37321TIP3 H282863 11.023 3.270 14.786 -0.9124 0.1689 -0.7195 37322TIP3 OH282864 6.496 1.214 10.075 0.2905 -0.5914 0.5932 37322TIP3 H182865 6.448 1.278 10.023 2.0413 0.3795 0.0778 37322TIP3 H282866 6.478 1.238 10.166 -0.3572 -0.3899 0.4174 37323TIP3 OH282867 2.168 1.861 3.926 -0.8374 1.2281 -0.3724 37323TIP3 H182868 2.165 1.765 3.930 1.3454 0.9176 -2.9550 37323TIP3 H282869 2.177 1.889 4.017 0.1602 -1.1365 0.3359 37324TIP3 OH282870 7.358 8.994 14.526 0.6444 0.1589 0.0363 37324TIP3 H182871 7.423 9.062 14.510 -0.1489 0.6225 -1.4216 37324TIP3 H282872 7.303 9.029 14.595 0.9814 0.4640 0.1547 37325TIP3 OH282873 10.029 8.541 15.125 -0.4940 0.7728 -0.3980 37325TIP3 H182874 10.080 8.622 15.121 -0.1730 0.6039 0.0699 37325TIP3 H282875 10.042 8.500 15.040 0.8058 0.3501 -0.0132 37326TIP3 OH282876 4.329 6.501 13.568 0.2996 0.4391 -0.3394 37326TIP3 H182877 4.296 6.441 13.501 0.1651 1.5831 -1.3243 37326TIP3 H282878 4.265 6.572 13.570 -0.8028 -0.4883 2.4490 37327TIP3 OH282879 6.594 8.832 0.639 0.4568 0.2088 0.3207 37327TIP3 H182880 6.535 8.756 0.635 0.9092 -0.1903 1.0210 37327TIP3 H282881 6.537 8.907 0.624 -0.0774 -0.2335 0.0806 37328TIP3 OH282882 11.396 5.927 14.458 0.7040 -0.6304 -0.0007 37328TIP3 H182883 11.368 5.896 14.544 1.8774 -0.6500 0.3982 37328TIP3 H282884 11.363 5.862 14.397 -2.5534 0.7674 0.0754 37329TIP3 OH282885 9.832 1.480 1.933 0.1035 -0.3442 0.0373 37329TIP3 H182886 9.770 1.552 1.932 2.1928 1.5713 0.2501 37329TIP3 H282887 9.917 1.520 1.913 1.4708 -2.6459 0.7417 37330TIP3 OH282888 5.258 4.614 1.535 0.1061 -0.0301 0.4935 37330TIP3 H182889 5.328 4.591 1.596 -0.8182 -0.1351 1.5420 37330TIP3 H282890 5.296 4.681 1.478 2.1671 -2.4292 -1.1822 37331TIP3 OH282891 8.902 5.911 0.555 0.5046 -0.3360 -0.6936 37331TIP3 H182892 8.833 5.849 0.582 0.6807 -0.0231 0.5305 37331TIP3 H282893 8.878 5.936 0.466 -0.4311 -0.9812 -0.6382 37332TIP3 OH282894 3.059 3.631 1.706 -0.4166 0.7864 -0.7073 37332TIP3 H182895 3.033 3.578 1.781 0.0304 1.0842 -0.3313 37332TIP3 H282896 3.136 3.586 1.671 -1.6988 -0.4004 -2.1488 37333TIP3 OH282897 5.432 10.487 1.318 0.2457 0.6074 -0.1032 37333TIP3 H182898 5.458 10.477 1.409 1.1193 -1.9574 -0.5387 37333TIP3 H282899 5.388 10.405 1.296 -3.2932 2.5818 -1.0466 37334TIP3 OH282900 6.877 6.862 12.015 -0.1305 -0.2230 -0.1181 37334TIP3 H182901 6.891 6.838 12.107 0.8540 -0.8797 -0.4170 37334TIP3 H282902 6.806 6.805 11.986 0.1590 -0.6446 -0.0056 37335TIP3 OH282903 0.720 3.050 0.111 0.0178 -0.3719 -0.2469 37335TIP3 H182904 0.635 3.009 0.126 -0.6586 0.6687 -1.0677 37335TIP3 H282905 0.704 3.114 0.041 1.2273 0.6453 0.3634 37336TIP3 OH282906 7.690 0.263 4.817 0.0248 0.1454 0.4745 37336TIP3 H182907 7.616 0.204 4.833 0.2316 -0.3001 -0.1714 37336TIP3 H282908 7.687 0.325 4.890 -0.0913 -0.7837 1.2814 37337TIP3 OH282909 1.758 6.170 14.378 -0.4330 0.0708 -0.4552 37337TIP3 H182910 1.662 6.173 14.373 -0.3639 1.2081 -1.4349 37337TIP3 H282911 1.777 6.185 14.470 -1.2364 -2.4966 0.2164 37338TIP3 OH282912 3.145 10.320 3.892 -0.2717 0.1058 0.0080 37338TIP3 H182913 3.098 10.310 3.809 -0.6182 -1.7877 0.3843 37338TIP3 H282914 3.109 10.401 3.930 -1.1648 0.2175 -1.0112 37339TIP3 OH282915 3.822 10.079 11.856 -0.2301 0.1821 0.4780 37339TIP3 H182916 3.733 10.113 11.857 0.1422 1.2621 -0.7082 37339TIP3 H282917 3.836 10.044 11.945 -1.2708 1.4578 1.1716 37340TIP3 OH282918 8.330 5.548 3.395 -0.4143 -0.3655 0.0206 37340TIP3 H182919 8.272 5.527 3.322 -0.3170 -0.9865 0.1123 37340TIP3 H282920 8.418 5.544 3.357 -0.3517 -0.9090 0.2201 37341TIP3 OH282921 5.562 5.817 14.401 0.3666 -0.0243 0.1341 37341TIP3 H182922 5.468 5.823 14.419 0.5328 -0.7580 1.3493 37341TIP3 H282923 5.567 5.793 14.309 -0.6448 -0.0746 0.0838 37342TIP3 OH282924 8.785 11.945 1.685 0.9598 -0.2554 -0.3148 37342TIP3 H182925 8.844 11.981 1.752 0.6995 -1.1213 0.4015 37342TIP3 H282926 8.840 11.937 1.607 1.8267 -1.0902 0.3497 37343TIP3 OH282927 7.832 6.534 12.429 0.4586 0.1306 -0.8274 37343TIP3 H182928 7.741 6.550 12.455 0.8822 -0.6588 1.2895 37343TIP3 H282929 7.826 6.503 12.338 -1.5399 -1.5732 -0.1778 37344TIP3 OH282930 0.869 10.671 11.199 -0.1119 0.2220 -0.7678 37344TIP3 H182931 0.901 10.626 11.120 0.7966 -0.4836 -0.0185 37344TIP3 H282932 0.943 10.725 11.227 1.0891 -2.4865 1.7799 37345TIP3 OH282933 10.822 3.577 10.497 -0.4442 -0.0529 -0.0713 37345TIP3 H182934 10.830 3.672 10.495 -0.2142 0.0211 2.0047 37345TIP3 H282935 10.748 3.558 10.439 1.6857 1.0075 -3.4575 37346TIP3 OH282936 11.857 1.058 13.833 -0.7088 -0.1889 0.4426 37346TIP3 H182937 11.816 0.980 13.794 -0.1255 -0.4897 0.4198 37346TIP3 H282938 11.940 1.026 13.869 -1.6747 -0.1512 2.8918 37347TIP3 OH282939 2.870 4.924 13.354 0.1651 -0.4355 -0.1071 37347TIP3 H182940 2.900 4.929 13.445 1.4225 -0.8452 -0.4720 37347TIP3 H282941 2.843 5.013 13.332 -0.1718 -0.3380 0.6675 37348TIP3 OH282942 7.957 0.313 9.688 -0.1288 0.1856 -0.8410 37348TIP3 H182943 8.013 0.279 9.758 -0.7271 -0.6569 -0.7601 37348TIP3 H282944 8.005 0.294 9.608 1.7359 3.2815 -0.6578 37349TIP3 OH282945 5.549 2.170 4.400 -0.2255 0.0671 0.7022 37349TIP3 H182946 5.464 2.153 4.361 -0.6461 1.9438 0.7282 37349TIP3 H282947 5.538 2.148 4.493 -1.4652 2.5397 1.2199 37350TIP3 OH282948 4.373 1.056 12.814 0.5315 0.2613 0.5726 37350TIP3 H182949 4.357 1.139 12.768 0.4657 0.7318 1.4301 37350TIP3 H282950 4.448 1.018 12.767 -1.9214 -1.2405 -2.4888 37351TIP3 OH282951 9.309 3.935 4.591 0.1556 0.9105 0.0301 37351TIP3 H182952 9.273 3.887 4.665 1.1873 -1.4385 -0.8872 37351TIP3 H282953 9.383 3.984 4.627 -1.4317 2.6040 1.1503 37352TIP3 OH282954 10.548 1.304 5.619 -0.4030 0.7766 0.2824 37352TIP3 H182955 10.556 1.335 5.709 -0.3826 0.1479 0.5051 37352TIP3 H282956 10.454 1.298 5.604 -0.4364 -1.1271 0.9970 37353TIP3 OH282957 2.618 4.472 1.143 0.1764 0.3003 0.6617 37353TIP3 H182958 2.710 4.456 1.125 0.5558 0.0456 2.5446 37353TIP3 H282959 2.573 4.394 1.110 0.7331 0.0903 0.3961 37354TIP3 OH282960 4.528 2.530 13.313 0.3005 -0.3035 -0.2410 37354TIP3 H182961 4.610 2.481 13.320 1.1955 1.3205 1.7944 37354TIP3 H282962 4.486 2.518 13.398 -0.9063 0.0339 -0.7725 37355TIP3 OH282963 2.946 10.386 2.725 -0.4148 0.3757 0.1892 37355TIP3 H182964 2.981 10.337 2.799 -0.2232 -0.4091 -0.4108 37355TIP3 H282965 2.859 10.415 2.754 -0.9857 -1.2147 0.2053 37356TIP3 OH282966 3.969 0.243 11.479 -0.1895 0.5292 0.7845 37356TIP3 H182967 3.876 0.261 11.466 -0.4742 -1.8445 -1.1982 37356TIP3 H282968 4.004 0.231 11.391 1.9405 1.0067 1.5029 37357TIP3 OH282969 0.317 5.137 1.360 -0.0409 0.2032 0.0070 37357TIP3 H182970 0.249 5.097 1.307 -0.1813 0.1285 0.2423 37357TIP3 H282971 0.296 5.112 1.450 1.1614 -1.1371 -0.0427 37358TIP3 OH282972 9.827 2.598 10.782 0.4651 -0.1502 -0.0851 37358TIP3 H182973 9.733 2.583 10.793 0.0098 2.0939 -0.3431 37358TIP3 H282974 9.852 2.538 10.711 -1.1155 0.2491 -1.0487 37359TIP3 OH282975 7.611 3.203 5.231 0.1419 0.7482 0.2702 37359TIP3 H182976 7.687 3.148 5.247 -0.8991 0.2826 5.6692 37359TIP3 H282977 7.647 3.287 5.203 2.5730 0.2401 1.6106 37360TIP3 OH282978 9.631 0.317 11.383 0.2594 -0.0673 0.5966 37360TIP3 H182979 9.614 0.408 11.405 2.4129 0.4466 0.3459 37360TIP3 H282980 9.677 0.282 11.460 -0.0217 -0.7791 0.4542 37361TIP3 OH282981 8.661 1.335 13.336 -0.0380 -0.5061 0.5825 37361TIP3 H182982 8.599 1.299 13.400 0.2435 -1.4804 0.3325 37361TIP3 H282983 8.606 1.364 13.263 -0.2855 -0.3262 0.8419 37362TIP3 OH282984 10.413 11.095 13.274 0.7216 -0.0056 -0.1862 37362TIP3 H182985 10.342 11.043 13.237 1.6199 -1.1605 -0.3577 37362TIP3 H282986 10.396 11.096 13.368 1.0209 -1.1708 -0.1033 37363TIP3 OH282987 1.096 7.691 4.999 -0.0032 -0.1947 0.3995 37363TIP3 H182988 1.177 7.643 4.981 -0.3726 -0.7145 0.1028 37363TIP3 H282989 1.107 7.774 4.953 1.7442 1.1647 3.0045 37364TIP3 OH282990 7.180 3.718 1.429 0.2658 -0.1673 -0.5231 37364TIP3 H182991 7.156 3.754 1.515 -0.2109 1.5969 -1.3442 37364TIP3 H282992 7.101 3.730 1.376 0.8669 -0.3359 -1.4728 37365TIP3 OH282993 1.854 11.444 3.969 0.2319 0.1077 -0.5064 37365TIP3 H182994 1.914 11.369 3.969 0.1260 0.0108 0.5557 37365TIP3 H282995 1.769 11.406 3.946 -0.0988 -0.3635 1.3324 37366TIP3 OH282996 9.278 0.004 12.409 0.4091 0.3239 0.2051 37366TIP3 H182997 9.279 0.043 12.496 -2.9663 0.7590 0.1890 37366TIP3 H282998 9.358 12.075 12.405 1.7672 2.0316 2.6909 37367TIP3 OH282999 7.397 3.986 4.210 0.3898 0.1714 0.2159 37367TIP3 H183000 7.380 3.923 4.140 -0.6527 -0.1624 0.7448 37367TIP3 H283001 7.489 3.970 4.235 0.5375 -0.2212 -0.5465 37368TIP3 OH283002 0.277 8.022 2.506 0.0660 -0.6565 0.0191 37368TIP3 H183003 0.362 7.978 2.504 0.0751 -0.6338 -0.0801 37368TIP3 H283004 0.231 7.990 2.429 0.3281 0.0293 -0.4246 37369TIP3 OH283005 0.204 8.597 4.225 0.1391 0.1511 -1.0418 37369TIP3 H183006 0.130 8.646 4.259 1.3270 0.4873 1.2090 37369TIP3 H283007 0.177 8.505 4.231 -0.3424 0.2987 -0.9249 37370TIP3 OH283008 8.843 3.215 4.405 -0.3988 0.4470 0.2430 37370TIP3 H183009 8.782 3.188 4.474 0.5580 -0.6333 0.7011 37370TIP3 H283010 8.831 3.149 4.336 0.0605 0.3734 0.2301 37371TIP3 OH283011 6.467 9.634 1.001 -0.3908 0.2895 -0.4723 37371TIP3 H183012 6.449 9.653 1.093 0.4177 2.6087 -0.7328 37371TIP3 H283013 6.562 9.634 0.994 -0.3694 -1.9395 -0.9767 37372TIP3 OH283014 8.520 10.621 4.344 0.2816 0.0158 -0.1310 37372TIP3 H183015 8.467 10.563 4.399 -0.4943 2.2127 1.5963 37372TIP3 H283016 8.602 10.632 4.392 0.9205 -0.5765 -1.0533 37373TIP3 OH283017 4.640 7.348 0.224 -0.4667 -0.2869 0.3299 37373TIP3 H183018 4.669 7.257 0.222 0.0956 -0.0936 -0.7370 37373TIP3 H283019 4.670 7.381 0.309 -2.7755 -1.7377 1.8630 37374TIP3 OH283020 10.311 8.101 13.864 -0.2450 -0.0016 0.2455 37374TIP3 H183021 10.392 8.122 13.910 -1.3181 -0.4178 2.4687 37374TIP3 H283022 10.248 8.165 13.897 -1.3385 -1.0488 0.2659 37375TIP3 OH283023 11.745 10.387 13.047 -0.3904 -0.0505 -0.5622 37375TIP3 H183024 11.838 10.370 13.061 -0.2483 1.0528 -0.0439 37375TIP3 H283025 11.701 10.310 13.085 0.2794 -0.2202 -0.1032 37376TIP3 OH283026 10.123 8.111 11.643 0.1076 0.2766 -0.3141 37376TIP3 H183027 10.138 8.016 11.643 2.3296 0.5616 -0.6941 37376TIP3 H283028 10.110 8.133 11.735 0.7809 -0.2686 -0.0771 37377TIP3 OH283029 10.393 9.620 14.052 -0.0385 -0.3830 0.3822 37377TIP3 H183030 10.321 9.638 14.113 -2.0629 -1.0211 -1.6571 37377TIP3 H283031 10.386 9.690 13.987 -0.4194 -1.7843 -1.1524 37378TIP3 OH283032 11.061 8.803 2.247 0.0334 -0.1533 -0.6257 37378TIP3 H183033 10.979 8.754 2.248 -0.6646 0.9601 -1.2165 37378TIP3 H283034 11.037 8.889 2.211 1.9729 -0.7726 -3.7889 37379TIP3 OH283035 11.943 7.393 12.535 -0.6470 -0.1473 -0.5113 37379TIP3 H183036 11.900 7.365 12.454 -0.6453 0.9436 -0.9087 37379TIP3 H283037 12.010 7.327 12.551 0.5788 0.5607 -2.4136 37380TIP3 OH283038 10.181 2.873 1.747 0.0327 -0.1694 -0.6057 37380TIP3 H183039 10.272 2.844 1.755 -0.1458 -1.5825 -2.7002 37380TIP3 H283040 10.182 2.964 1.778 2.4543 0.2947 -1.7427 37381TIP3 OH283041 11.701 6.447 4.717 0.1549 -0.4489 0.7729 37381TIP3 H183042 11.714 6.491 4.801 -0.5556 -2.8135 2.2314 37381TIP3 H283043 11.757 6.370 4.722 -0.3974 -0.9656 -0.6606 37382TIP3 OH283044 5.505 0.641 13.273 -0.0157 0.1620 -0.1008 37382TIP3 H183045 5.547 0.631 13.188 -0.4252 4.0707 -0.9813 37382TIP3 H283046 5.420 0.599 13.264 -0.1026 0.6420 -1.7169 37383TIP3 OH283047 10.925 2.924 11.026 0.4105 0.1606 0.1850 37383TIP3 H183048 10.949 2.897 11.115 -0.0118 -0.1027 0.2236 37383TIP3 H283049 10.881 2.848 10.989 -0.6331 0.7269 0.2233 37384TIP3 OH283050 5.984 2.001 14.057 -0.4840 0.1318 0.0666 37384TIP3 H183051 6.076 1.980 14.041 -0.2981 1.2125 -0.3389 37384TIP3 H283052 5.984 2.091 14.089 -1.4340 0.3685 -0.5301 37385TIP3 OH283053 9.800 4.792 11.810 0.0356 0.6367 -0.2169 37385TIP3 H183054 9.742 4.750 11.874 1.3029 -0.5133 0.2307 37385TIP3 H283055 9.790 4.740 11.730 0.5471 0.3267 -0.0866 37386TIP3 OH283056 11.331 8.000 4.102 -0.1926 -0.3014 -0.2663 37386TIP3 H183057 11.303 8.057 4.174 2.5444 1.1079 -0.1709 37386TIP3 H283058 11.379 7.929 4.145 0.3899 -0.1330 -0.6278 37387TIP3 OH283059 11.048 10.989 1.684 -0.2376 -0.0979 -0.2200 37387TIP3 H183060 10.996 10.931 1.740 -2.9561 1.2221 -1.2052 37387TIP3 H283061 11.079 11.058 1.743 -0.5207 -0.3094 0.1797 37388TIP3 OH283062 4.133 3.929 0.284 0.6175 -0.2294 -0.2174 37388TIP3 H183063 4.156 3.866 0.216 0.7083 -1.0278 0.5260 37388TIP3 H283064 4.111 4.009 0.237 1.6729 -0.4538 -1.1257 37389TIP3 OH283065 7.855 12.037 8.915 0.0452 -0.4423 0.3042 37389TIP3 H183066 7.771 11.991 8.910 -0.6597 0.8035 0.2837 37389TIP3 H283067 7.902 12.009 8.837 -1.1941 0.4236 -0.7932 37390TIP3 OH283068 3.140 11.769 0.557 0.2980 0.0445 0.0206 37390TIP3 H183069 3.076 11.702 0.536 0.5858 -0.5228 0.8866 37390TIP3 H283070 3.204 11.725 0.613 1.1193 0.7474 -0.3270 37391TIP3 OH283071 8.683 7.986 15.444 0.7788 0.4335 -0.0732 37391TIP3 H183072 8.615 8.037 0.028 -0.9819 -1.5558 -0.3428 37391TIP3 H283073 8.636 7.913 15.404 3.0066 -0.6310 -0.9036 37392TIP3 OH283074 4.288 2.067 1.139 -0.7285 0.1901 0.3499 37392TIP3 H183075 4.226 1.994 1.141 -0.4445 -0.0686 -0.2126 37392TIP3 H283076 4.372 2.027 1.122 -0.8355 0.8068 -1.9490 37393TIP3 OH283077 8.509 10.317 1.414 0.3914 0.6320 -0.3672 37393TIP3 H183078 8.434 10.375 1.402 0.0797 0.3186 0.0538 37393TIP3 H283079 8.553 10.317 1.329 -0.7420 -0.0975 -0.9707 37394TIP3 OH283080 12.018 0.811 2.509 -0.4864 0.4227 0.3133 37394TIP3 H183081 12.044 0.834 2.599 0.2381 1.2239 -0.0789 37394TIP3 H283082 11.925 0.793 2.515 -0.8335 2.1509 0.9471 37395TIP3 OH283083 11.492 7.280 13.012 -0.1441 0.2076 0.0310 37395TIP3 H183084 11.421 7.235 12.967 0.6643 -0.7698 -0.3052 37395TIP3 H283085 11.456 7.303 13.098 -1.1859 0.6591 -0.5132 37396TIP3 OH283086 11.470 1.606 10.981 -0.1302 0.5064 0.1291 37396TIP3 H183087 11.398 1.669 10.990 -1.3153 -0.6576 -0.7463 37396TIP3 H283088 11.527 1.623 11.055 -0.2649 2.7908 -0.2303 37397TIP3 OH283089 4.048 6.537 10.911 -0.8332 0.2727 -0.2373 37397TIP3 H183090 4.094 6.492 10.840 -0.6590 -0.1477 0.1302 37397TIP3 H283091 4.038 6.627 10.881 -0.2326 0.2421 -0.5447 37398TIP3 OH283092 7.497 1.012 10.282 0.1061 0.9444 0.5106 37398TIP3 H183093 7.405 1.036 10.282 0.1188 0.9989 0.8109 37398TIP3 H283094 7.504 0.943 10.216 -0.5295 -0.4531 1.8333 37399TIP3 OH283095 0.919 11.669 13.083 -0.5804 -0.1534 0.4133 37399TIP3 H183096 0.834 11.710 13.096 -0.5512 0.0372 -0.0111 37399TIP3 H283097 0.965 11.682 13.166 -0.5280 0.7641 0.2427 37400TIP3 OH283098 5.671 1.416 9.200 -0.4846 -0.1142 -0.0865 37400TIP3 H183099 5.603 1.427 9.132 -0.8895 0.7474 0.4376 37400TIP3 H283100 5.718 1.499 9.199 -1.6688 0.6389 1.9339 37401TIP3 OH283101 10.721 11.043 1.571 -0.1333 -0.2696 0.2428 37401TIP3 H183102 10.649 11.088 1.615 0.7606 0.1133 1.3607 37401TIP3 H283103 10.750 10.977 1.635 0.0874 -0.8709 -0.4600 37402TIP3 OH283104 9.631 0.795 1.392 -0.5198 0.5103 0.0196 37402TIP3 H183105 9.727 0.804 1.393 -0.1994 -1.7739 1.9734 37402TIP3 H283106 9.613 0.743 1.314 -0.2772 1.5994 -0.7795 37403TIP3 OH283107 8.133 4.838 1.451 0.5938 -0.2562 0.1498 37403TIP3 H183108 8.120 4.746 1.475 -0.7969 0.0025 0.4957 37403TIP3 H283109 8.122 4.840 1.356 1.0568 -0.5187 0.0931 37404TIP3 OH283110 8.992 9.031 5.010 -0.0377 0.2127 0.8336 37404TIP3 H183111 8.915 9.081 4.983 0.8931 1.6261 0.6880 37404TIP3 H283112 8.982 8.946 4.967 -1.4600 0.3938 0.7552 37405TIP3 OH283113 9.369 9.389 14.145 0.8099 -0.0845 0.0925 37405TIP3 H183114 9.397 9.380 14.236 1.7157 0.6664 -0.1038 37405TIP3 H283115 9.295 9.329 14.137 0.6308 -0.0502 1.3590 37406TIP3 OH283116 11.322 10.987 15.348 -0.2172 0.0709 0.0324 37406TIP3 H183117 11.382 11.049 15.306 0.5630 -0.8390 -0.2201 37406TIP3 H283118 11.297 11.030 15.430 0.1752 0.7962 -0.2182 37407TIP3 OH283119 5.262 3.924 13.189 0.2149 -0.0882 -0.5109 37407TIP3 H183120 5.222 4.010 13.203 1.1582 0.2443 0.2733 37407TIP3 H283121 5.191 3.861 13.204 -0.7116 0.5531 -1.9714 37408TIP3 OH283122 10.090 0.818 0.713 -0.3545 0.6012 0.4410 37408TIP3 H183123 10.108 0.823 0.619 -0.0703 0.3134 0.4754 37408TIP3 H283124 10.132 0.896 0.750 0.4080 0.2022 0.4525 37409TIP3 OH283125 0.225 3.868 13.877 -0.3191 0.2146 -0.6246 37409TIP3 H183126 0.219 3.944 13.818 -1.6190 -0.3965 -1.3157 37409TIP3 H283127 0.169 3.890 13.951 -0.1679 0.1939 -0.5022 37410TIP3 OH283128 7.087 10.822 9.941 -0.6739 -0.6348 0.0540 37410TIP3 H183129 7.134 10.897 9.975 -0.5725 -0.3969 -0.5948 37410TIP3 H283130 7.142 10.747 9.963 -1.0626 -0.6023 1.2328 37411TIP3 OH283131 9.588 4.932 0.803 0.3175 0.4269 0.0824 37411TIP3 H183132 9.578 4.966 0.714 1.1449 2.1142 0.6005 37411TIP3 H283133 9.566 4.839 0.795 0.6879 0.4604 -1.9350 37412TIP3 OH283134 3.593 10.303 13.326 -1.0598 0.1691 -0.3628 37412TIP3 H183135 3.514 10.339 13.285 -0.3482 0.6199 -1.3899 37412TIP3 H283136 3.583 10.323 13.419 -1.1100 2.2969 -0.7714 37413TIP3 OH283137 2.019 4.128 12.244 0.1022 -0.9382 -0.1898 37413TIP3 H183138 2.041 4.156 12.332 1.5337 -0.4436 -0.6817 37413TIP3 H283139 1.992 4.208 12.199 -0.0754 -1.0942 -0.3657 37414TIP3 OH283140 3.914 7.203 13.066 0.2244 -0.0137 -0.0578 37414TIP3 H183141 3.892 7.197 12.973 -1.9729 -1.6347 0.4754 37414TIP3 H283142 4.000 7.162 13.074 0.4578 0.1812 -1.3543 37415TIP3 OH283143 7.750 7.484 9.005 -0.2082 -0.3622 0.0925 37415TIP3 H183144 7.708 7.560 9.045 -0.1883 0.4093 -1.3035 37415TIP3 H283145 7.774 7.429 9.080 -1.1927 0.4739 1.0768 37416TIP3 OH283146 11.124 1.435 13.766 0.3731 -0.3769 0.4569 37416TIP3 H183147 11.100 1.447 13.857 0.0095 -3.8274 0.9154 37416TIP3 H283148 11.205 1.383 13.768 -0.4075 -1.7632 -1.1292 37417TIP3 OH283149 2.211 2.666 14.283 0.2851 0.1669 -0.1963 37417TIP3 H183150 2.197 2.738 14.222 -0.4297 0.3324 0.1450 37417TIP3 H283151 2.300 2.635 14.265 1.0583 1.8860 0.4338 37418TIP3 OH283152 5.544 2.949 12.897 0.2899 0.4289 -0.1317 37418TIP3 H183153 5.621 2.963 12.842 0.8904 -0.2216 0.5305 37418TIP3 H283154 5.577 2.951 12.987 -0.8657 2.8005 0.3357 37419TIP3 OH283155 11.936 6.102 12.839 0.1089 0.0443 0.1912 37419TIP3 H183156 11.911 6.082 12.749 0.3830 -0.0032 0.1246 37419TIP3 H283157 11.889 6.037 12.892 1.7382 -1.4427 -0.0880 37420TIP3 OH283158 1.916 0.686 2.970 -0.3286 -0.2202 -0.4301 37420TIP3 H183159 1.854 0.758 2.973 1.3312 1.2786 -0.3089 37420TIP3 H283160 1.886 0.625 3.038 -1.2687 0.7892 0.0878 37421TIP3 OH283161 3.337 10.059 4.564 0.2169 0.2745 0.0973 37421TIP3 H183162 3.325 10.102 4.479 -1.1486 -1.1173 -0.4570 37421TIP3 H283163 3.259 10.082 4.614 -0.0074 -0.6465 0.1855 37422TIP3 OH283164 3.463 10.191 0.550 0.2587 0.0755 0.0918 37422TIP3 H183165 3.451 10.115 0.493 -0.1697 1.1664 -1.3478 37422TIP3 H283166 3.376 10.209 0.585 0.4291 -0.3009 0.7216 37423TIP3 OH283167 5.521 0.188 4.168 0.4861 0.4352 -0.3395 37423TIP3 H183168 5.441 0.214 4.122 0.4037 -2.2570 -1.9555 37423TIP3 H283169 5.572 0.142 4.101 2.8788 1.0679 0.9600 37424TIP3 OH283170 11.982 0.944 12.205 0.0209 -0.1240 0.4524 37424TIP3 H183171 11.989 1.021 12.262 -1.6827 -0.3302 0.9902 37424TIP3 H283172 11.984 0.980 12.116 -0.3458 0.5170 0.6934 37425TIP3 OH283173 8.660 8.801 4.524 0.6305 0.4902 0.4896 37425TIP3 H183174 8.578 8.803 4.474 0.3530 0.3728 0.9349 37425TIP3 H283175 8.687 8.892 4.530 1.2227 0.4176 -0.7720 37426TIP3 OH283176 4.688 0.866 2.017 -0.0224 -0.3184 0.6332 37426TIP3 H183177 4.702 0.784 2.065 0.8405 -0.6364 -0.1205 37426TIP3 H283178 4.771 0.912 2.025 -0.5946 0.6184 1.2748 37427TIP3 OH283179 4.602 2.623 3.355 0.2678 0.1198 -0.1960 37427TIP3 H183180 4.658 2.693 3.320 0.7124 -0.8492 -1.5100 37427TIP3 H283181 4.659 2.576 3.416 0.4543 -0.0322 -0.4861 37428TIP3 OH283182 3.473 11.278 4.236 -0.4006 -0.0336 0.0337 37428TIP3 H183183 3.536 11.286 4.164 -1.2866 0.7571 -0.6806 37428TIP3 H283184 3.406 11.343 4.216 -0.9481 -0.1878 1.2973 37429TIP3 OH283185 9.760 6.460 14.445 0.0316 -0.7229 0.4596 37429TIP3 H183186 9.671 6.438 14.474 -1.0011 1.2604 -0.9392 37429TIP3 H283187 9.773 6.407 14.367 -0.5471 0.0551 -0.1821 37430TIP3 OH283188 9.465 8.847 6.071 0.3078 -0.1958 -0.0637 37430TIP3 H183189 9.479 8.754 6.054 0.0017 -0.0625 -1.1665 37430TIP3 H283190 9.535 8.891 6.022 2.0334 0.0896 2.4898 37431TIP3 OH283191 7.450 2.054 12.484 -0.0651 0.6143 -0.6959 37431TIP3 H183192 7.496 1.981 12.526 -1.0405 -0.6824 -1.7674 37431TIP3 H283193 7.404 2.013 12.410 1.0620 2.6626 -2.6592 37432TIP3 OH283194 2.230 0.313 10.377 -0.1757 -0.1333 -0.0334 37432TIP3 H183195 2.232 0.408 10.387 -1.2070 -0.1545 0.4523 37432TIP3 H283196 2.155 0.296 10.320 0.9490 -0.5625 -1.4384 37433TIP3 OH283197 9.195 5.086 4.314 -0.0731 -0.2982 -0.4958 37433TIP3 H183198 9.282 5.069 4.351 -0.5834 0.8751 1.3445 37433TIP3 H283199 9.197 5.179 4.290 -1.0010 -0.0985 0.1482 37434TIP3 OH283200 11.179 12.071 10.515 -0.5672 -0.2499 0.0226 37434TIP3 H183201 11.086 12.058 10.500 0.0287 -3.2846 -1.9749 37434TIP3 H283202 11.212 11.984 10.538 2.0717 0.2934 -1.3014 37435TIP3 OH283203 3.177 2.951 12.754 -0.2540 0.0175 -0.3967 37435TIP3 H183204 3.178 2.939 12.849 -0.5353 -1.7467 -0.5757 37435TIP3 H283205 3.146 3.041 12.741 -1.2685 -0.0722 1.1606 37436TIP3 OH283206 8.736 6.132 8.374 -0.6115 0.3817 -0.2810 37436TIP3 H183207 8.762 6.197 8.308 -0.4572 0.4709 -0.1366 37436TIP3 H283208 8.810 6.129 8.435 -1.0448 0.8338 0.2877 37437TIP3 OH283209 10.123 2.963 14.999 -0.1274 -0.0507 -1.0140 37437TIP3 H183210 10.171 2.880 14.996 -0.9673 -0.7376 1.6472 37437TIP3 H283211 10.154 3.005 15.080 -1.2976 1.2486 -1.2047 37438TIP3 OH283212 6.789 3.685 5.453 -0.0167 0.8647 0.0201 37438TIP3 H183213 6.832 3.654 5.533 1.1665 1.7131 -0.2451 37438TIP3 H283214 6.821 3.626 5.384 -0.9229 0.2203 0.1500 37439TIP3 OH283215 9.977 7.763 14.690 0.2081 0.2472 -0.0407 37439TIP3 H183216 10.044 7.806 14.744 1.6602 -0.7018 -0.9880 37439TIP3 H283217 10.012 7.675 14.675 -1.0626 -0.1285 -0.9497 37440TIP3 OH283218 11.921 6.949 13.834 0.5143 0.0742 -0.0084 37440TIP3 H183219 11.834 6.911 13.849 0.2538 0.9903 0.9214 37440TIP3 H283220 11.914 7.038 13.867 1.4529 0.5687 -1.0880 37441TIP3 OH283221 3.325 9.918 10.872 0.2583 -0.3108 -0.3352 37441TIP3 H183222 3.388 9.980 10.836 0.6100 -0.6810 -0.3627 37441TIP3 H283223 3.245 9.969 10.883 0.7707 0.3534 0.4047 37442TIP3 OH283224 5.143 6.510 5.312 0.5372 -0.2564 0.1485 37442TIP3 H183225 5.062 6.475 5.275 0.1397 -0.1145 0.8683 37442TIP3 H283226 5.131 6.605 5.310 -0.1147 -0.2639 1.9638 37443TIP3 OH283227 1.946 11.631 5.153 -0.1535 0.1907 -0.1739 37443TIP3 H183228 1.877 11.695 5.136 -0.7492 0.1522 1.8820 37443TIP3 H283229 1.923 11.592 5.237 2.4836 0.3803 0.7490 37444TIP3 OH283230 4.383 3.294 4.567 0.1271 0.0755 -0.0252 37444TIP3 H183231 4.423 3.324 4.485 -0.4947 -2.0311 -1.1784 37444TIP3 H283232 4.306 3.246 4.539 -0.9122 0.5227 1.9275 37445TIP3 OH283233 4.222 3.679 12.409 0.2048 -0.3496 -0.1557 37445TIP3 H183234 4.141 3.627 12.416 0.2230 -0.3867 -0.2160 37445TIP3 H283235 4.220 3.715 12.321 -1.1893 2.0601 0.7806 37446TIP3 OH283236 11.056 7.560 0.469 0.1258 -0.6235 -0.3332 37446TIP3 H183237 11.044 7.654 0.462 0.4121 -0.6560 -1.3698 37446TIP3 H283238 11.033 7.539 0.560 -2.5672 0.0732 -0.7589 37447TIP3 OH283239 6.938 6.306 11.380 -0.2369 0.0386 0.1322 37447TIP3 H183240 6.927 6.401 11.371 -0.4654 -0.1609 -2.1065 37447TIP3 H283241 6.895 6.269 11.303 0.7838 -1.8284 0.4005 37448TIP3 OH283242 11.356 8.595 12.998 -0.1238 -0.0876 -0.6413 37448TIP3 H183243 11.329 8.520 12.946 0.9787 -0.7482 -0.2917 37448TIP3 H283244 11.450 8.585 13.008 -0.2210 0.3212 0.9926 37449TIP3 OH283245 2.493 9.752 0.133 0.5839 0.3355 0.6316 37449TIP3 H183246 2.533 9.713 0.055 0.6206 1.5664 0.0103 37449TIP3 H283247 2.425 9.690 0.159 -1.1347 1.0248 -1.8684 37450TIP3 OH283248 8.654 0.272 11.119 0.2219 -0.2005 0.2869 37450TIP3 H183249 8.639 0.360 11.086 0.1603 -0.6876 -1.0205 37450TIP3 H283250 8.601 0.215 11.063 -0.0300 -1.0473 1.3368 37451TIP3 OH283251 10.564 0.724 9.557 0.4795 -0.3874 -0.0406 37451TIP3 H183252 10.502 0.731 9.629 2.1320 -0.4188 1.4729 37451TIP3 H283253 10.579 0.629 9.548 -1.2493 -0.5361 -1.8599 37452TIP3 OH283254 10.896 9.831 12.391 0.5841 0.3902 0.7138 37452TIP3 H183255 10.859 9.862 12.308 0.8098 -0.5819 0.2340 37452TIP3 H283256 10.990 9.826 12.374 0.5212 -0.8658 0.6586 37453TIP3 OH283257 3.936 2.780 3.259 0.0799 0.3702 -0.1127 37453TIP3 H183258 3.896 2.848 3.205 0.7611 2.5443 1.9829 37453TIP3 H283259 3.869 2.757 3.323 -0.3436 -1.4156 -1.1291 37454TIP3 OH283260 0.383 0.239 14.169 -0.8413 0.7414 0.2713 37454TIP3 H183261 0.300 0.239 14.217 -1.1219 0.0318 -0.2049 37454TIP3 H283262 0.402 0.146 14.154 -0.1950 0.9193 -0.0216 37455TIP3 OH283263 8.561 1.794 9.536 0.4406 -0.1839 -0.5836 37455TIP3 H183264 8.505 1.731 9.581 -0.4242 0.6345 -0.4891 37455TIP3 H283265 8.592 1.748 9.458 0.9515 -1.1934 0.1945 37456TIP3 OH283266 2.896 8.405 13.812 -0.3207 0.3993 0.4221 37456TIP3 H183267 2.820 8.462 13.794 1.2198 2.2530 -0.5850 37456TIP3 H283268 2.928 8.434 13.897 -0.9395 -0.6504 1.0286 37457TIP3 OH283269 3.294 9.014 14.587 -0.1433 -0.6936 -0.2633 37457TIP3 H183270 3.362 8.954 14.556 0.3375 -2.0554 3.0167 37457TIP3 H283271 3.342 9.093 14.614 -0.0632 -1.0103 0.5283 37458TIP3 OH283272 0.176 4.415 11.750 0.2628 0.1597 0.3141 37458TIP3 H183273 0.192 4.452 11.837 1.0218 1.5690 -0.3786 37458TIP3 H283274 0.263 4.410 11.710 -0.1555 0.2371 -0.6377 37459TIP3 OH283275 10.151 8.320 10.173 -0.0331 -0.0668 -0.0672 37459TIP3 H183276 10.107 8.371 10.240 0.1004 -1.5835 1.2433 37459TIP3 H283277 10.227 8.373 10.147 0.2183 0.3244 1.3942 37460TIP3 OH283278 9.617 2.288 11.290 0.1069 0.7967 -0.5084 37460TIP3 H183279 9.594 2.318 11.378 0.9701 1.7646 -0.5975 37460TIP3 H283280 9.654 2.365 11.247 0.5956 0.0845 -1.3975 37461TIP3 OH283281 11.393 4.002 14.868 0.0630 0.2574 0.4685 37461TIP3 H183282 11.423 3.975 14.954 2.5521 -1.3829 -0.7886 37461TIP3 H283283 11.471 4.035 14.824 -0.7166 -0.5983 -1.7219 37462TIP3 OH283284 11.475 7.201 14.771 -0.1727 0.0172 0.2595 37462TIP3 H183285 11.527 7.193 14.691 -0.7745 0.2844 -0.1757 37462TIP3 H283286 11.479 7.115 14.812 0.7511 0.0830 0.3375 37463TIP3 OH283287 3.811 6.401 0.120 0.0762 0.2155 -0.2967 37463TIP3 H183288 3.893 6.421 0.075 0.9020 0.9131 1.4323 37463TIP3 H283289 3.814 6.306 0.135 1.1103 0.3863 0.7034 37464TIP3 OH283290 6.244 8.981 11.959 -0.1127 -0.0030 0.0415 37464TIP3 H183291 6.230 8.944 12.046 -0.6711 0.0035 -0.0412 37464TIP3 H283292 6.289 9.064 11.976 1.7561 -0.9779 0.1891 37465TIP3 OH283293 0.663 11.397 11.917 0.7426 -0.7206 0.3488 37465TIP3 H183294 0.591 11.341 11.946 -0.3857 0.1276 -0.7042 37465TIP3 H283295 0.683 11.451 11.994 -1.7030 0.9839 -0.0570 37466TIP3 OH283296 7.732 6.810 12.958 -0.0111 -0.4323 0.8977 37466TIP3 H183297 7.703 6.720 12.974 0.4223 -0.6726 0.3680 37466TIP3 H283298 7.729 6.819 12.863 0.7350 -0.1569 0.8913 37467TIP3 OH283299 0.071 5.568 5.501 -0.2571 0.4403 0.4230 37467TIP3 H183300 0.153 5.521 5.488 -0.4037 -0.1556 1.5307 37467TIP3 H283301 0.008 5.521 5.446 -0.4275 -0.7573 1.6155 37468TIP3 OH283302 0.220 0.744 11.915 1.1080 -0.2512 0.6002 37468TIP3 H183303 0.258 0.656 11.915 0.9317 -0.3498 1.9201 37468TIP3 H283304 0.126 0.729 11.903 1.0267 -0.2738 1.2597 37469TIP3 OH283305 7.473 9.084 4.470 0.0678 -0.4807 0.7251 37469TIP3 H183306 7.413 9.156 4.452 -1.3791 -1.1449 2.6408 37469TIP3 H283307 7.503 9.056 4.383 -0.7025 1.2553 -0.1515 37470TIP3 OH283308 5.838 1.349 14.569 0.2902 -0.0342 -0.0886 37470TIP3 H183309 5.833 1.257 14.593 1.7252 -0.3614 -0.9724 37470TIP3 H283310 5.823 1.396 14.651 -0.6106 -1.0255 0.3429 37471TIP3 OH283311 3.161 0.570 14.167 0.3976 0.2072 -0.1996 37471TIP3 H183312 3.082 0.605 14.126 0.5203 0.7738 0.0397 37471TIP3 H283313 3.200 0.513 14.101 0.7115 1.2793 -0.9649 37472TIP3 OH283314 5.334 6.363 3.096 0.0725 -0.2139 -0.2157 37472TIP3 H183315 5.332 6.448 3.052 0.6019 -0.8241 -1.4456 37472TIP3 H283316 5.420 6.327 3.076 0.4539 -0.4156 1.5695 37473TIP3 OH283317 0.898 7.850 12.062 -0.2114 -0.2336 0.4936 37473TIP3 H183318 0.902 7.892 11.976 -0.4702 -2.0702 -0.4852 37473TIP3 H283319 0.987 7.820 12.078 -0.1487 0.1668 0.9056 37474TIP3 OH283320 3.438 11.283 15.184 -0.5178 -0.0184 0.2970 37474TIP3 H183321 3.506 11.346 15.163 -1.6176 0.6169 -1.5647 37474TIP3 H283322 3.467 11.201 15.143 -0.4820 0.0332 0.2188 37475TIP3 OH283323 9.277 11.166 9.173 0.4170 0.1506 0.0827 37475TIP3 H183324 9.291 11.223 9.097 -0.7860 1.8150 1.0308 37475TIP3 H283325 9.198 11.201 9.215 1.1494 -0.5561 2.2144 37476TIP3 OH283326 6.911 8.869 11.298 0.0482 0.4097 -0.0006 37476TIP3 H183327 6.817 8.853 11.289 0.4181 -0.6111 -3.6328 37476TIP3 H283328 6.925 8.879 11.392 -3.2762 -2.0142 0.9270 37477TIP3 OH283329 6.441 1.914 2.651 -0.8864 0.0644 0.2092 37477TIP3 H183330 6.465 1.853 2.722 -1.0531 0.5128 0.6572 37477TIP3 H283331 6.411 1.857 2.580 0.9443 -0.4928 -0.1717 37478TIP3 OH283332 9.364 0.205 14.574 0.6765 0.8241 0.3058 37478TIP3 H183333 9.450 0.244 14.592 0.5036 1.4145 -0.1227 37478TIP3 H283334 9.359 0.200 14.479 2.0601 -3.3558 0.2755 37479TIP3 OH283335 0.846 6.854 12.110 0.1531 0.5978 -0.2945 37479TIP3 H183336 0.756 6.837 12.138 0.5498 -0.6065 0.3436 37479TIP3 H283337 0.874 6.771 12.071 1.1433 0.7987 -0.0418 37480TIP3 OH283338 5.318 9.630 5.455 0.8686 0.0708 -0.1789 37480TIP3 H183339 5.374 9.564 5.496 1.5716 0.7971 0.0421 37480TIP3 H283340 5.290 9.687 5.527 1.6732 1.0345 -0.6167 37481TIP3 OH283341 11.565 9.846 10.663 0.4749 0.1714 -0.4021 37481TIP3 H183342 11.604 9.933 10.663 -1.2635 1.0024 -0.5187 37481TIP3 H283343 11.635 9.788 10.633 1.8675 1.4174 0.3038 37482TIP3 OH283344 6.987 0.940 10.590 0.0164 -0.0832 -0.1618 37482TIP3 H183345 7.062 0.907 10.640 -0.9359 -1.5835 0.3495 37482TIP3 H283346 6.984 0.884 10.512 0.1693 0.7986 -0.8121 37483TIP3 OH283347 0.277 10.770 13.495 0.0453 -0.3016 -0.5551 37483TIP3 H183348 0.353 10.765 13.437 0.3541 -0.5378 -0.1345 37483TIP3 H283349 0.245 10.860 13.485 0.8579 0.0431 -0.1367 37484TIP3 OH283350 8.141 0.588 1.736 0.2789 -0.0535 0.4150 37484TIP3 H183351 8.092 0.654 1.784 -1.6951 -1.2051 0.0978 37484TIP3 H283352 8.137 0.617 1.644 -0.5239 -0.5290 0.2859 37485TIP3 OH283353 10.441 7.917 4.018 0.1252 -0.1667 0.1478 37485TIP3 H183354 10.465 7.829 4.045 0.8594 -0.3103 -0.8927 37485TIP3 H283355 10.398 7.905 3.933 -0.5507 0.4058 0.3975 37486TIP3 OH283356 1.366 11.535 0.625 0.2622 -0.5036 -0.6145 37486TIP3 H183357 1.332 11.505 0.540 0.4801 -0.7666 -0.6078 37486TIP3 H283358 1.293 11.583 0.663 -0.1266 -1.1014 -0.5860 37487TIP3 OH283359 3.642 9.600 13.770 -0.2810 -0.1182 0.6223 37487TIP3 H183360 3.551 9.573 13.758 0.2804 -1.1632 -2.1318 37487TIP3 H283361 3.644 9.691 13.740 -0.8158 0.8123 3.1426 37488TIP3 OH283362 0.072 6.021 13.139 0.4127 -0.3200 -0.1745 37488TIP3 H183363 0.063 6.117 13.136 0.4761 -0.3322 -1.8148 37488TIP3 H283364 0.137 6.002 13.072 2.2258 -1.3510 1.7617 37489TIP3 OH283365 7.158 11.426 12.260 -0.6741 -0.2468 -0.5330 37489TIP3 H183366 7.084 11.385 12.215 -0.8064 -0.1979 -0.3623 37489TIP3 H283367 7.176 11.368 12.335 1.0360 -1.6065 -1.8990 37490TIP3 OH283368 11.961 3.005 1.102 0.1178 0.0104 0.0317 37490TIP3 H183369 11.939 2.980 1.192 -0.0859 -0.1993 -0.0739 37490TIP3 H283370 11.957 3.100 1.101 -0.2642 -0.0021 0.1522 37491TIP3 OH283371 6.010 9.882 1.303 -0.3176 0.2726 -0.1938 37491TIP3 H183372 6.019 9.806 1.246 -1.7703 2.1076 -3.1534 37491TIP3 H283373 6.093 9.929 1.294 0.5297 -0.7848 1.5337 37492TIP3 OH283374 2.766 4.980 3.942 0.3156 0.1636 0.2950 37492TIP3 H183375 2.799 5.042 3.876 -1.0340 1.2063 0.5458 37492TIP3 H283376 2.675 4.964 3.916 0.4425 -1.2096 0.6309 37493TIP3 OH283377 4.401 10.201 13.078 -0.2017 -0.0705 -0.2295 37493TIP3 H183378 4.476 10.229 13.025 0.6470 -1.1497 0.3508 37493TIP3 H283379 4.365 10.126 13.031 -0.0241 -0.4449 0.2210 37494TIP3 OH283380 0.422 12.060 12.664 0.3653 -0.0755 0.8351 37494TIP3 H183381 0.510 12.031 12.641 0.3814 0.4309 0.2262 37494TIP3 H283382 0.412 0.020 12.618 -0.8797 -0.7063 -0.0870 37495TIP3 OH283383 1.141 9.721 12.529 -0.2278 0.6134 0.0521 37495TIP3 H183384 1.225 9.724 12.482 -0.4112 2.2889 -0.2393 37495TIP3 H283385 1.162 9.678 12.611 0.6178 -0.2541 -0.5902 37496TIP3 OH283386 12.015 1.117 12.412 0.5356 -0.0273 -0.3296 37496TIP3 H183387 11.926 1.149 12.430 -0.2499 -0.6776 -2.6985 37496TIP3 H283388 12.072 1.190 12.435 -0.8843 1.5841 -1.6949 37497TIP3 OH283389 1.419 6.333 0.924 -0.0734 -0.7329 -0.0864 37497TIP3 H183390 1.441 6.335 1.017 -2.9926 -1.3522 0.7246 37497TIP3 H283391 1.410 6.425 0.900 -0.7408 -0.5864 0.6686 37498TIP3 OH283392 5.794 3.584 10.434 -0.0778 0.3932 0.3704 37498TIP3 H183393 5.805 3.612 10.525 1.1709 2.0661 -0.2583 37498TIP3 H283394 5.866 3.522 10.419 -2.0499 -2.3348 1.3531 37499TIP3 OH283395 2.206 0.561 13.775 -0.5600 -0.7453 -0.2134 37499TIP3 H183396 2.277 0.625 13.784 -1.4465 0.3390 -0.6842 37499TIP3 H283397 2.247 0.485 13.736 1.2432 -1.7748 3.2696 37500TIP3 OH283398 3.815 7.867 0.028 -0.1502 -0.3701 -0.7714 37500TIP3 H183399 3.753 7.829 0.090 0.0841 -0.0682 -0.3484 37500TIP3 H283400 3.898 7.825 0.049 -0.0966 -0.3624 -0.9681 37501TIP3 OH283401 0.832 8.097 14.044 -0.8952 -0.0306 -0.6495 37501TIP3 H183402 0.883 8.168 14.003 -1.1865 0.3695 -0.3237 37501TIP3 H283403 0.741 8.115 14.019 -1.0698 0.1910 0.1307 37502TIP3 OH283404 4.845 9.794 14.308 -0.6151 0.4525 0.4321 37502TIP3 H183405 4.915 9.732 14.289 -1.7929 -0.5364 -0.8580 37502TIP3 H283406 4.877 9.878 14.275 0.6479 0.4006 1.4501 37503TIP3 OH283407 4.994 2.171 12.856 -0.5425 0.5100 -0.7011 37503TIP3 H183408 5.049 2.106 12.814 -0.4140 -0.2699 0.6089 37503TIP3 H283409 5.052 2.246 12.870 0.8266 -0.9393 2.2869 37504TIP3 OH283410 7.473 5.212 1.214 0.0174 0.2009 0.3054 37504TIP3 H183411 7.484 5.254 1.129 0.6081 1.0566 0.7956 37504TIP3 H283412 7.433 5.279 1.270 -0.8616 -0.5206 0.5678 37505TIP3 OH283413 2.352 1.116 1.582 0.4777 -0.0746 -0.2133 37505TIP3 H183414 2.411 1.124 1.507 1.2767 -2.0772 0.1548 37505TIP3 H283415 2.355 1.023 1.606 0.6174 0.5797 2.6209 37506TIP3 OH283416 5.172 11.221 14.787 0.1709 -0.2672 0.6373 37506TIP3 H183417 5.218 11.146 14.825 1.2034 -0.0541 -0.1506 37506TIP3 H283418 5.085 11.187 14.764 0.2813 -0.9444 1.2014 37507TIP3 OH283419 12.067 9.255 13.105 0.0726 -0.4138 -0.1539 37507TIP3 H183420 0.026 9.208 13.096 -0.6537 -1.6609 -0.6153 37507TIP3 H283421 12.073 9.299 13.190 0.6430 -1.6442 0.4585 37508TIP3 OH283422 4.883 4.057 2.232 -0.1373 0.7805 -0.2205 37508TIP3 H183423 4.822 4.054 2.306 1.3350 0.3237 1.0480 37508TIP3 H283424 4.946 4.126 2.256 1.5749 -0.7691 0.0175 37509TIP3 OH283425 7.306 7.599 11.933 0.1167 -0.2146 0.1623 37509TIP3 H183426 7.301 7.611 11.839 -0.4264 -0.5849 0.1440 37509TIP3 H283427 7.301 7.688 11.969 2.1723 0.1227 -0.2163 37510TIP3 OH283428 11.897 3.977 5.011 0.2052 -0.1543 0.1163 37510TIP3 H183429 11.926 4.041 4.946 -1.4803 -0.3352 -0.8726 37510TIP3 H283430 11.881 4.029 5.090 3.5060 -0.1161 0.8861 37511TIP3 OH283431 0.640 5.751 1.552 0.0225 -0.2260 -0.4123 37511TIP3 H183432 0.636 5.676 1.493 -1.4515 -0.6787 0.2244 37511TIP3 H283433 0.706 5.728 1.617 0.9821 -0.1200 -1.3343 37512TIP3 OH283434 5.801 6.350 12.350 0.3651 0.1109 0.2109 37512TIP3 H183435 5.832 6.369 12.439 0.3112 -1.3484 0.5634 37512TIP3 H283436 5.707 6.364 12.354 0.2883 -0.4815 0.5347 37513TIP3 OH283437 0.907 4.852 14.006 0.1917 0.1319 -0.3965 37513TIP3 H183438 0.816 4.823 13.996 0.2806 0.3257 -1.9708 37513TIP3 H283439 0.927 4.836 14.098 -0.1820 -3.6390 -0.8151 37514TIP3 OH283440 1.071 4.006 10.985 -0.2145 0.1219 -0.0422 37514TIP3 H183441 1.068 3.978 10.893 0.6357 -0.9066 0.2284 37514TIP3 H283442 1.125 3.941 11.028 1.7196 2.0756 0.6592 37515TIP3 OH283443 9.592 2.432 14.671 -0.9087 -0.2087 -0.5055 37515TIP3 H183444 9.591 2.510 14.616 -1.7074 1.2198 1.4254 37515TIP3 H283445 9.510 2.387 14.651 -0.6317 -0.3762 -1.3244 37516TIP3 OH283446 10.657 0.201 4.999 -0.2559 -0.1279 0.3745 37516TIP3 H183447 10.636 0.258 5.073 -1.6881 0.0115 -0.0950 37516TIP3 H283448 10.726 0.143 5.032 -1.3507 -0.5551 2.0681 37517TIP3 OH283449 8.552 9.441 3.139 0.0500 0.1350 -0.1183 37517TIP3 H183450 8.600 9.358 3.137 1.2452 0.7770 1.0228 37517TIP3 H283451 8.619 9.508 3.134 -0.8367 1.0610 0.0436 37518TIP3 OH283452 0.609 4.472 0.454 -0.5751 0.3159 -0.2339 37518TIP3 H183453 0.666 4.521 0.513 -1.9900 0.6360 0.9333 37518TIP3 H283454 0.663 4.453 0.378 0.6844 1.7186 0.2707 37519TIP3 OH283455 7.396 9.972 2.553 -0.3129 0.2189 -0.1114 37519TIP3 H183456 7.381 9.924 2.473 -0.4747 1.3072 -0.7574 37519TIP3 H283457 7.328 9.941 2.613 0.2600 -1.1278 -0.1332 37520TIP3 OH283458 8.218 0.149 5.467 0.3880 0.1918 -0.2882 37520TIP3 H183459 8.175 0.147 5.381 0.1162 1.6746 -0.2156 37520TIP3 H283460 8.147 0.137 5.530 0.6762 -1.6168 -0.2458 37521TIP3 OH283461 11.618 10.738 3.541 -0.2984 -0.1565 -0.0645 37521TIP3 H183462 11.629 10.693 3.458 -1.0649 0.7628 -0.6852 37521TIP3 H283463 11.533 10.781 3.534 0.5168 1.6249 0.3796 37522TIP3 OH283464 1.021 0.222 0.795 0.5892 0.3690 -0.3226 37522TIP3 H183465 1.029 0.265 0.710 1.9143 -1.1456 -1.0191 37522TIP3 H283466 1.087 0.265 0.850 0.5589 0.5457 -0.4227 37523TIP3 OH283467 1.937 11.988 1.451 -0.7785 -0.9491 0.3897 37523TIP3 H183468 1.885 11.993 1.531 0.8252 0.0643 1.4333 37523TIP3 H283469 1.998 12.061 1.458 0.5583 -1.8745 -0.9134 37524TIP3 OH283470 1.883 8.343 10.176 -0.5475 0.3410 0.0002 37524TIP3 H183471 1.907 8.313 10.264 -1.6206 -0.2463 0.1088 37524TIP3 H283472 1.865 8.263 10.128 0.9150 0.6013 -1.0548 37525TIP3 OH283473 6.729 10.693 1.579 0.1656 0.1116 0.3419 37525TIP3 H183474 6.706 10.659 1.665 -0.6448 0.1623 0.1605 37525TIP3 H283475 6.805 10.642 1.552 0.6230 0.3097 1.2103 37526TIP3 OH283476 6.832 6.149 13.608 -0.7706 -0.3872 -0.3658 37526TIP3 H183477 6.842 6.171 13.516 1.0981 -0.4457 -0.2056 37526TIP3 H283478 6.765 6.210 13.640 -0.0901 0.9071 -1.3228 37527TIP3 OH283479 10.180 6.336 13.972 0.5545 -0.1853 -0.3228 37527TIP3 H183480 10.247 6.272 13.947 0.6798 0.0938 -0.7138 37527TIP3 H283481 10.210 6.369 14.057 0.1615 -1.0881 0.1857 37528TIP3 OH283482 7.217 4.575 11.782 -0.1492 0.8822 0.6335 37528TIP3 H183483 7.252 4.541 11.700 0.6587 0.6644 1.0600 37528TIP3 H283484 7.154 4.509 11.810 -0.5026 1.0063 0.1406 37529TIP3 OH283485 3.446 8.899 1.651 0.1404 -0.5707 -0.1068 37529TIP3 H183486 3.409 8.834 1.711 0.4109 0.1204 0.8349 37529TIP3 H283487 3.530 8.862 1.625 -0.5079 -1.4508 -1.0749 37530TIP3 OH283488 7.953 2.662 12.578 0.3322 0.1393 -0.1960 37530TIP3 H183489 7.938 2.754 12.558 -0.6927 0.4653 1.8047 37530TIP3 H283490 7.908 2.615 12.508 0.7033 1.1525 -1.1331 37531TIP3 OH283491 9.546 0.319 2.635 -0.0999 -0.4366 -0.4658 37531TIP3 H183492 9.555 0.238 2.585 0.1679 0.2895 -1.6091 37531TIP3 H283493 9.607 0.380 2.594 0.3454 0.0970 0.9359 37532TIP3 OH283494 8.232 8.708 13.764 0.3490 0.9967 0.6889 37532TIP3 H183495 8.324 8.726 13.745 0.7444 0.3638 1.9080 37532TIP3 H283496 8.218 8.619 13.731 0.3938 0.8155 1.1369 37533TIP3 OH283497 3.928 11.501 14.019 0.0745 -0.0269 0.5930 37533TIP3 H183498 3.890 11.413 14.007 1.2121 -0.2404 -2.0069 37533TIP3 H283499 3.987 11.492 14.094 0.5365 -1.6355 0.0710 37534TIP3 OH283500 7.899 8.568 10.681 -0.2221 0.7293 0.7008 37534TIP3 H183501 7.871 8.656 10.655 0.7928 0.9594 0.3470 37534TIP3 H283502 7.822 8.513 10.666 -0.0422 1.0434 -1.8397 37535TIP3 OH283503 11.834 6.935 13.049 0.0703 0.5346 -0.1047 37535TIP3 H183504 11.813 6.877 12.976 -0.3927 0.6865 -0.0923 37535TIP3 H283505 11.859 7.017 13.007 0.4786 0.4085 -0.1136 37536TIP3 OH283506 3.439 3.150 1.800 0.0037 0.3058 0.1185 37536TIP3 H183507 3.375 3.090 1.763 -1.1789 1.7146 -0.2168 37536TIP3 H283508 3.495 3.174 1.726 0.2761 -0.0985 0.1855 37537TIP3 OH283509 7.028 11.029 12.940 0.3087 0.4240 0.0275 37537TIP3 H183510 7.081 11.074 13.005 0.9964 -2.4953 1.6689 37537TIP3 H283511 7.085 11.022 12.863 1.2348 -0.0652 0.7395 37538TIP3 OH283512 1.229 5.911 3.104 -0.7202 1.0827 -0.0689 37538TIP3 H183513 1.262 5.969 3.172 0.2002 0.2950 0.1771 37538TIP3 H283514 1.307 5.872 3.065 -1.3197 -0.8246 0.5146 37539TIP3 OH283515 5.200 1.767 14.554 0.5700 -0.0058 -0.4212 37539TIP3 H183516 5.215 1.722 14.637 -0.2180 1.9847 0.8881 37539TIP3 H283517 5.129 1.829 14.573 -0.1035 0.0406 -2.7723 37540TIP3 OH283518 5.426 10.320 13.037 0.0330 -0.2582 0.2242 37540TIP3 H183519 5.521 10.307 13.031 -0.3049 -3.4824 0.2187 37540TIP3 H283520 5.409 10.328 13.131 0.4925 3.4032 0.1519 37541TIP3 OH283521 8.258 5.584 14.357 0.6817 -0.4155 0.3007 37541TIP3 H183522 8.206 5.512 14.392 0.6692 -0.2160 0.6960 37541TIP3 H283523 8.219 5.663 14.395 1.9083 -0.3184 1.4471 37542TIP3 OH283524 0.685 3.323 12.338 0.1363 -0.2870 0.2001 37542TIP3 H183525 0.758 3.385 12.344 -0.1131 0.3156 -2.0648 37542TIP3 H283526 0.619 3.369 12.287 -0.6099 -1.9199 -0.3744 37543TIP3 OH283527 11.760 3.504 14.860 0.2008 0.0861 -0.0832 37543TIP3 H183528 11.843 3.471 14.828 0.0864 -1.1771 0.8742 37543TIP3 H283529 11.779 3.539 14.947 -0.1875 0.1482 -0.0184 37544TIP3 OH283530 0.890 4.441 4.377 -0.0714 0.1177 -0.2533 37544TIP3 H183531 0.908 4.442 4.471 0.6086 1.4936 -0.3645 37544TIP3 H283532 0.888 4.534 4.352 -0.3219 -0.2229 -1.5806 37545TIP3 OH283533 1.692 10.050 0.091 0.0443 -0.5835 -0.2327 37545TIP3 H183534 1.741 10.005 0.022 2.7969 1.3343 0.2803 37545TIP3 H283535 1.630 10.105 0.043 0.5577 -0.7551 -1.1288 37546TIP3 OH283536 9.901 1.381 3.333 -0.2817 -0.3401 -0.0188 37546TIP3 H183537 9.834 1.389 3.402 -1.6422 0.3186 -1.3400 37546TIP3 H283538 9.971 1.330 3.372 -2.5691 -3.1390 0.7271 37547TIP3 OH283539 7.959 8.730 14.667 0.2909 -0.2483 0.0046 37547TIP3 H183540 7.971 8.675 14.590 -0.6259 -0.2669 -0.1364 37547TIP3 H283541 8.046 8.736 14.706 0.6622 -0.6747 -0.7333 37548TIP3 OH283542 9.272 10.211 1.964 -0.5328 0.5517 0.2168 37548TIP3 H183543 9.190 10.244 2.002 -1.6883 -0.4792 -1.2231 37548TIP3 H283544 9.243 10.143 1.902 1.4326 0.1378 -0.3073 37549TIP3 OH283545 1.269 4.857 0.136 0.0362 0.2261 0.0060 37549TIP3 H183546 1.263 4.814 0.051 0.0656 0.9949 -0.3972 37549TIP3 H283547 1.233 4.944 0.121 -0.6054 0.1399 0.9558 37550TIP3 OH283548 10.431 3.581 5.222 0.4481 -0.1701 0.0917 37550TIP3 H183549 10.411 3.498 5.264 0.0430 -0.1524 -0.0640 37550TIP3 H283550 10.357 3.638 5.243 -0.0856 -0.3623 -1.1719 37551TIP3 OH283551 7.726 10.257 3.055 -0.2644 0.2723 0.1121 37551TIP3 H183552 7.676 10.327 3.014 2.4797 1.9172 -0.7106 37551TIP3 H283553 7.714 10.182 2.997 -2.3891 0.3357 0.4192 37552TIP3 OH283554 8.062 2.658 0.064 -0.2245 0.2876 0.2716 37552TIP3 H183555 8.068 2.569 0.099 -0.8158 0.3250 0.4806 37552TIP3 H283556 8.149 2.696 0.078 -0.0378 -0.1794 0.3859 37553TIP3 OH283557 9.666 2.192 13.479 0.2410 0.5446 -1.0606 37553TIP3 H183558 9.755 2.157 13.481 -0.1557 -0.8185 -3.4939 37553TIP3 H283559 9.672 2.275 13.527 1.8787 -1.3337 2.2757 37554TIP3 OH283560 10.395 5.182 11.047 -0.4000 0.1240 -0.6682 37554TIP3 H183561 10.437 5.098 11.032 -1.4975 -0.5774 0.0653 37554TIP3 H283562 10.328 5.188 10.979 0.1961 0.7801 -1.2141 37555TIP3 OH283563 4.394 10.461 6.572 -0.0823 0.4463 -0.0670 37555TIP3 H183564 4.332 10.529 6.600 -0.6013 -0.0410 -0.0196 37555TIP3 H283565 4.475 10.483 6.617 -0.2100 1.1033 -0.1397 37556TIP3 OH283566 2.131 3.342 1.716 -0.1203 -0.7205 -0.4306 37556TIP3 H183567 2.074 3.272 1.746 -0.6977 -1.0304 -2.1213 37556TIP3 H283568 2.071 3.407 1.678 0.4164 0.6059 0.8807 37557TIP3 OH283569 0.693 6.537 0.871 -0.4342 -0.1604 -0.0933 37557TIP3 H183570 0.738 6.488 0.940 -2.1841 -0.1380 1.1353 37557TIP3 H283571 0.756 6.539 0.798 1.1170 -0.9854 1.1511 37558TIP3 OH283572 0.859 10.438 1.697 0.1431 -0.0848 -0.7761 37558TIP3 H183573 0.867 10.533 1.689 1.7614 -0.1073 0.1379 37558TIP3 H283574 0.945 10.405 1.673 0.2600 -1.1501 0.9559 37559TIP3 OH283575 3.096 9.733 14.410 0.3316 0.6507 0.1743 37559TIP3 H183576 3.159 9.774 14.469 1.8128 -0.3018 -0.6768 37559TIP3 H283577 3.037 9.685 14.467 2.4245 -1.2089 0.8922 37560TIP3 OH283578 2.541 10.009 2.020 0.6543 -0.2699 0.5268 37560TIP3 H183579 2.506 9.990 1.933 1.0083 0.5943 0.1832 37560TIP3 H283580 2.534 10.104 2.028 2.2394 -0.1387 0.7233 37561TIP3 OH283581 4.681 3.785 3.678 0.2159 0.2994 -0.7995 37561TIP3 H183582 4.701 3.809 3.769 -1.3453 2.0258 -0.8629 37561TIP3 H283583 4.730 3.703 3.664 -0.6091 -0.7987 2.0282 37562TIP3 OH283584 3.628 7.748 0.231 0.6600 0.0903 -0.2565 37562TIP3 H183585 3.701 7.772 0.287 -0.3813 -0.0974 1.2757 37562TIP3 H283586 3.632 7.652 0.227 0.5072 0.0783 -0.1565 37563TIP3 OH283587 1.368 0.075 4.635 -0.0851 0.7343 0.8352 37563TIP3 H183588 1.298 0.027 4.590 0.1677 0.9132 0.2486 37563TIP3 H283589 1.389 0.020 4.711 0.0527 0.0244 0.2883 37564TIP3 OH283590 11.608 6.775 12.263 0.1480 -0.3448 0.0796 37564TIP3 H183591 11.582 6.745 12.176 -2.0131 -2.7737 1.4247 37564TIP3 H283592 11.527 6.771 12.314 1.3621 1.0076 2.2240 37565TIP3 OH283593 2.076 8.823 4.383 -0.0905 0.6760 -0.4569 37565TIP3 H183594 2.118 8.880 4.448 -1.0438 0.5259 0.2994 37565TIP3 H283595 2.038 8.883 4.319 -0.7319 0.8923 0.1162 37566TIP3 OH283596 3.196 4.027 14.973 -0.8148 -0.2473 0.0523 37566TIP3 H183597 3.178 3.994 14.884 1.6531 -0.7549 -0.3247 37566TIP3 H283598 3.252 4.103 14.960 -0.9384 0.0564 1.1840 37567TIP3 OH283599 10.267 9.293 5.235 0.7049 -0.1304 0.4036 37567TIP3 H183600 10.258 9.208 5.192 -0.4693 -0.1047 0.5886 37567TIP3 H283601 10.230 9.280 5.322 -1.2594 1.0350 -0.1952 37568TIP3 OH283602 7.515 9.665 4.048 -0.1014 0.0274 -0.0460 37568TIP3 H183603 7.493 9.739 4.103 0.2480 0.6011 -0.6633 37568TIP3 H283604 7.504 9.588 4.104 0.0846 0.5855 0.7553 37569TIP3 OH283605 5.211 7.465 0.537 0.2477 0.6027 -0.0223 37569TIP3 H183606 5.127 7.468 0.581 0.4855 0.3624 0.4565 37569TIP3 H283607 5.207 7.387 0.482 0.9808 -0.7408 1.7286 37570TIP3 OH283608 8.185 2.208 10.565 -0.2483 -0.0133 0.2154 37570TIP3 H183609 8.233 2.191 10.484 0.9642 0.4988 0.7891 37570TIP3 H283610 8.102 2.161 10.555 1.1119 -2.5564 -0.0640 37571TIP3 OH283611 4.715 1.710 1.122 -0.1457 -0.7043 -0.2340 37571TIP3 H183612 4.764 1.638 1.161 -1.0489 -0.6235 1.1273 37571TIP3 H283613 4.772 1.786 1.132 0.0835 -0.8942 -0.0745 37572TIP3 OH283614 11.794 0.456 5.776 -0.1954 0.5194 0.1483 37572TIP3 H183615 11.830 0.517 5.841 -0.3221 0.6024 0.1398 37572TIP3 H283616 11.759 0.512 5.707 -2.5793 0.5486 1.2778 37573TIP3 OH283617 0.480 8.574 4.743 -0.8674 -0.0505 -0.0725 37573TIP3 H183618 0.555 8.517 4.756 -0.6899 -0.1636 -1.4237 37573TIP3 H283619 0.484 8.598 4.650 -0.7904 2.3444 0.4840 37574TIP3 OH283620 7.187 2.489 4.353 0.1765 0.0673 -0.2709 37574TIP3 H183621 7.225 2.464 4.269 1.3500 0.6738 0.0562 37574TIP3 H283622 7.248 2.555 4.388 -0.4727 0.0701 0.8957 37575TIP3 OH283623 3.896 6.563 13.932 0.5315 -0.4929 0.1582 37575TIP3 H183624 3.914 6.497 13.865 -0.1341 -1.8969 1.3040 37575TIP3 H283625 3.804 6.586 13.918 0.4185 -0.7179 0.5290 37576TIP3 OH283626 6.885 3.784 10.169 -0.2511 0.4495 0.8308 37576TIP3 H183627 6.877 3.691 10.189 -0.6216 -0.2150 -2.0172 37576TIP3 H283628 6.798 3.809 10.137 0.3147 1.2934 -0.1080 37577TIP3 OH283629 5.678 0.560 1.131 -0.0753 0.2376 0.3413 37577TIP3 H183630 5.729 0.484 1.105 0.2062 0.6332 -0.2858 37577TIP3 H283631 5.618 0.575 1.057 0.8744 1.5009 -0.2031 37578TIP3 OH283632 10.596 9.552 12.285 -0.0365 0.1193 0.1513 37578TIP3 H183633 10.575 9.564 12.377 -0.2584 -0.2520 0.1514 37578TIP3 H283634 10.575 9.636 12.244 -1.0058 -0.0681 0.2475 37579TIP3 OH283635 12.023 4.360 13.048 -0.3666 0.0859 0.0729 37579TIP3 H183636 11.950 4.306 13.017 -0.7786 0.8729 -0.3664 37579TIP3 H283637 12.096 4.299 13.054 -0.8577 -0.5582 -0.2516 37580TIP3 OH283638 0.622 8.776 4.073 0.1595 -0.1760 -0.0942 37580TIP3 H183639 0.528 8.790 4.078 0.3817 1.1678 0.8549 37580TIP3 H283640 0.636 8.732 3.989 -1.2900 -0.3040 -0.2807 37581TIP3 OH283641 9.607 0.144 0.017 -0.1138 -0.3178 -0.3077 37581TIP3 H183642 9.602 0.238 0.002 -2.0492 -0.3466 -0.0132 37581TIP3 H283643 9.613 0.135 0.112 -2.3373 -0.5070 -0.1314 37582TIP3 OH283644 6.728 3.052 5.082 0.6358 0.4404 -0.0974 37582TIP3 H183645 6.732 3.120 5.149 0.4714 0.1839 0.1756 37582TIP3 H283646 6.793 2.987 5.110 1.9369 1.2338 -1.2006 37583TIP3 OH283647 6.923 3.752 9.278 -0.8169 0.1993 0.4881 37583TIP3 H183648 6.958 3.798 9.354 0.3842 0.1080 0.0140 37583TIP3 H283649 6.915 3.819 9.210 0.1434 -0.1072 0.0553 37584TIP3 OH283650 10.544 9.250 3.918 0.4227 -0.4318 -0.2366 37584TIP3 H183651 10.456 9.221 3.941 0.0449 1.1201 0.4113 37584TIP3 H283652 10.531 9.330 3.868 1.4465 -0.8351 -1.1963 37585TIP3 OH283653 7.364 3.503 10.468 0.1141 -0.0402 0.4492 37585TIP3 H183654 7.441 3.535 10.421 0.1941 0.8448 1.1517 37585TIP3 H283655 7.292 3.514 10.405 0.6700 -1.7845 -0.5633 37586TIP3 OH283656 9.628 9.987 13.071 -0.2984 0.2614 0.1026 37586TIP3 H183657 9.606 9.917 13.010 0.9478 1.0799 -1.3698 37586TIP3 H283658 9.549 10.000 13.122 -1.7026 0.0651 -1.8917 37587TIP3 OH283659 10.980 3.611 9.910 -0.1356 -0.2843 -0.2734 37587TIP3 H183660 10.904 3.567 9.948 0.8443 -0.6160 1.3989 37587TIP3 H283661 10.982 3.697 9.951 1.9060 -1.2497 1.9059 37588TIP3 OH283662 5.578 1.411 4.494 0.2870 -0.0153 0.0876 37588TIP3 H183663 5.488 1.392 4.467 0.6716 -2.4002 0.3304 37588TIP3 H283664 5.607 1.479 4.433 -1.1744 -0.2748 -0.9466 37589TIP3 OH283665 9.871 10.342 14.446 -0.2007 -0.0963 0.4308 37589TIP3 H183666 9.934 10.312 14.511 -1.0033 -0.6609 0.9627 37589TIP3 H283667 9.905 10.427 14.417 2.1134 -1.4168 -1.0906 37590TIP3 OH283668 10.835 2.870 13.136 0.0816 0.5011 0.6621 37590TIP3 H183669 10.916 2.893 13.091 -0.2466 0.8351 0.2182 37590TIP3 H283670 10.862 2.841 13.223 0.5713 2.2193 1.1209 37591TIP3 OH283671 11.567 8.488 4.683 -0.0883 -0.0728 0.8812 37591TIP3 H183672 11.662 8.492 4.669 -0.2202 1.4141 0.2678 37591TIP3 H283673 11.531 8.480 4.595 -0.5654 -0.1032 1.0809 37592TIP3 OH283674 1.962 5.467 12.164 0.2204 -0.6498 -0.3941 37592TIP3 H183675 2.010 5.384 12.158 -0.5433 -1.1035 -0.2816 37592TIP3 H283676 2.010 5.517 12.230 0.1924 -1.3315 0.1484 37593TIP3 OH283677 5.360 5.674 1.466 -0.0351 -0.5867 -0.3267 37593TIP3 H183678 5.441 5.625 1.485 -0.3456 -1.4153 -1.0534 37593TIP3 H283679 5.290 5.619 1.500 -0.2581 0.7582 1.5250 37594TIP3 OH283680 9.384 9.983 10.236 -0.1025 0.2589 -0.0114 37594TIP3 H183681 9.407 10.074 10.253 0.9874 -0.1395 0.7233 37594TIP3 H283682 9.466 9.941 10.211 -0.4537 -0.6870 0.3893 37595TIP3 OH283683 2.238 6.569 13.464 0.1592 -0.3893 0.3563 37595TIP3 H183684 2.157 6.609 13.433 0.1978 0.3603 1.2000 37595TIP3 H283685 2.307 6.609 13.412 -0.0071 -1.1161 -0.4472 37596TIP3 OH283686 4.043 4.154 1.369 -0.4149 0.5178 0.3019 37596TIP3 H183687 4.017 4.157 1.461 -0.1233 -0.5296 0.4220 37596TIP3 H283688 4.107 4.084 1.364 -0.7260 0.2973 -0.7774 37597TIP3 OH283689 0.429 11.894 3.350 -0.4729 0.8253 -0.3939 37597TIP3 H183690 0.359 11.880 3.414 -0.9428 1.5160 -0.7443 37597TIP3 H283691 0.409 11.978 3.310 -0.5023 0.1566 -1.8543 37598TIP3 OH283692 7.748 7.370 12.040 0.0258 0.1424 0.4270 37598TIP3 H183693 7.712 7.451 12.075 0.7003 0.4210 0.4943 37598TIP3 H283694 7.764 7.388 11.948 -0.6785 -0.2177 0.2295 37599TIP3 OH283695 0.582 9.241 0.629 -0.1374 1.0741 -0.2575 37599TIP3 H183696 0.583 9.181 0.704 1.1493 1.1919 -0.1490 37599TIP3 H283697 0.491 9.268 0.621 -0.1776 1.7551 1.8419 37600TIP3 OH283698 6.671 9.689 0.394 -0.2405 -0.1106 -0.5063 37600TIP3 H183699 6.606 9.758 0.405 -1.6635 -1.4763 0.1650 37600TIP3 H283700 6.742 9.713 0.452 -1.4828 -0.0490 1.0662 37601TIP3 OH283701 7.598 9.677 9.804 -0.4374 1.0162 0.0904 37601TIP3 H183702 7.565 9.587 9.807 -0.9537 1.0085 -2.7466 37601TIP3 H283703 7.691 9.668 9.786 -0.0526 1.0932 1.8510 37602TIP3 OH283704 3.997 12.018 5.440 -0.2174 -0.6480 0.1946 37602TIP3 H183705 4.019 12.111 5.426 -1.5361 -0.6834 -2.9196 37602TIP3 H283706 3.902 12.017 5.451 -0.1027 -1.5609 1.2051 37603TIP3 OH283707 1.340 11.210 2.548 0.2369 0.4488 -0.5405 37603TIP3 H183708 1.286 11.138 2.581 0.5634 -0.1981 -1.3639 37603TIP3 H283709 1.409 11.221 2.613 -0.1888 0.4614 -0.0861 37604TIP3 OH283710 1.032 2.314 1.697 -0.4419 -0.5284 -0.2105 37604TIP3 H183711 1.112 2.344 1.739 -0.4231 0.5115 -0.9415 37604TIP3 H283712 1.059 2.291 1.608 -0.7696 -1.1842 -0.1482 37605TIP3 OH283713 7.578 1.914 10.205 0.7628 0.1296 -0.4221 37605TIP3 H183714 7.594 1.824 10.175 1.3168 0.0556 0.0740 37605TIP3 H283715 7.659 1.939 10.249 -0.0796 0.1666 1.1888 37606TIP3 OH283716 11.519 6.499 13.129 -0.3883 -0.0663 -0.1298 37606TIP3 H183717 11.562 6.421 13.165 -3.2191 -0.9985 1.5269 37606TIP3 H283718 11.472 6.537 13.203 0.0577 2.6912 -1.1430 37607TIP3 OH283719 0.449 10.143 10.475 -0.0090 -0.3444 -0.3459 37607TIP3 H183720 0.436 10.216 10.414 0.5587 0.1357 0.0910 37607TIP3 H283721 0.544 10.129 10.476 -0.0271 -0.4639 0.2816 37608TIP3 OH283722 5.048 11.011 0.948 0.3525 -0.1798 0.0254 37608TIP3 H183723 5.062 10.916 0.938 0.0776 -0.2904 0.6431 37608TIP3 H283724 5.069 11.047 0.862 -0.8272 -0.9459 -0.6103 37609TIP3 OH283725 10.040 9.319 1.346 0.1774 0.0124 -0.7442 37609TIP3 H183726 10.004 9.304 1.434 0.2946 -1.4469 -0.9291 37609TIP3 H283727 10.110 9.383 1.360 1.0537 -1.1534 0.4317 37610TIP3 OH283728 8.113 3.517 11.327 -0.5119 -0.0890 -0.0498 37610TIP3 H183729 8.162 3.438 11.351 -0.9053 0.1409 1.6777 37610TIP3 H283730 8.029 3.507 11.372 -0.6994 1.1370 -0.0875 37611TIP3 OH283731 0.861 4.855 5.356 0.4076 -0.4109 0.0004 37611TIP3 H183732 0.934 4.892 5.405 -0.9099 2.4497 0.0354 37611TIP3 H283733 0.901 4.815 5.279 1.9760 2.7754 -1.0064 37612TIP3 OH283734 9.240 8.901 5.415 -0.0390 0.1083 0.0602 37612TIP3 H183735 9.212 8.988 5.443 -0.1774 0.3453 -0.7992 37612TIP3 H283736 9.295 8.916 5.338 -1.1088 -0.6160 -0.8864 37613TIP3 OH283737 7.164 11.354 4.254 0.3118 0.9320 -0.2069 37613TIP3 H183738 7.133 11.351 4.344 0.0829 2.0442 -0.2404 37613TIP3 H283739 7.096 11.310 4.204 0.5329 0.1297 0.1737 37614TIP3 OH283740 3.154 10.753 0.867 0.3173 -0.1693 0.7188 37614TIP3 H183741 3.168 10.792 0.781 -2.0610 -0.7238 -0.0150 37614TIP3 H283742 3.224 10.788 0.922 2.5629 -0.6232 -1.6569 37615TIP3 OH283743 4.395 11.047 9.763 0.1453 -0.0726 -0.2386 37615TIP3 H183744 4.331 10.978 9.779 -0.4843 0.4007 -0.6026 37615TIP3 H283745 4.445 11.054 9.844 2.9767 -3.6573 -1.4072 37616TIP3 OH283746 9.860 9.992 11.437 -0.5157 0.0842 0.5641 37616TIP3 H183747 9.783 9.999 11.381 0.6707 -1.8058 -1.4804 37616TIP3 H283748 9.864 9.899 11.461 2.3227 -0.4743 -1.4189 37617TIP3 OH283749 8.937 5.517 1.172 0.0596 0.4953 0.7994 37617TIP3 H183750 8.891 5.502 1.090 0.5850 0.8838 0.4242 37617TIP3 H283751 8.868 5.516 1.239 -0.3720 0.1971 0.3560 37618TIP3 OH283752 6.158 3.644 4.387 -0.3207 -0.0227 0.0937 37618TIP3 H183753 6.249 3.651 4.360 -1.0616 1.6027 -2.3124 37618TIP3 H283754 6.129 3.560 4.351 -0.1088 0.0625 -0.2798 37619TIP3 OH283755 2.975 9.391 10.391 0.7634 -0.6407 0.4958 37619TIP3 H183756 3.010 9.442 10.318 0.4368 -0.7066 0.2874 37619TIP3 H283757 2.880 9.402 10.383 0.7177 -0.8315 0.7794 37620TIP3 OH283758 6.190 2.328 9.466 0.0923 0.5228 0.4925 37620TIP3 H183759 6.217 2.304 9.554 1.7175 0.1245 -0.0668 37620TIP3 H283760 6.272 2.342 9.419 -0.6437 -0.9820 -1.4087 37621TIP3 OH283761 1.571 7.023 10.003 -0.1541 0.1805 -0.0452 37621TIP3 H183762 1.587 7.086 9.932 1.1250 -1.9892 -1.8010 37621TIP3 H283763 1.522 6.952 9.962 0.2297 -0.9383 1.3370 37622TIP3 OH283764 12.041 3.586 10.806 -0.5152 -0.1879 0.1243 37622TIP3 H183765 0.001 3.571 10.761 -0.0885 0.0892 0.8047 37622TIP3 H283766 11.977 3.597 10.735 -0.0404 -0.7555 -0.4049 37623TIP3 OH283767 8.321 1.660 15.326 0.1800 -0.1517 -0.0882 37623TIP3 H183768 8.254 1.592 15.317 0.2707 0.0184 -2.9763 37623TIP3 H283769 8.284 1.723 15.387 -1.6825 -0.7747 -0.5273 37624TIP3 OH283770 0.893 5.944 5.580 0.1824 0.1778 0.3842 37624TIP3 H183771 0.885 6.033 5.546 -1.9569 0.1797 0.7614 37624TIP3 H283772 0.969 5.908 5.536 -0.4599 1.3219 -1.7868 37625TIP3 OH283773 8.611 7.828 14.542 -0.2922 -0.2388 0.5673 37625TIP3 H183774 8.541 7.763 14.549 -0.4964 0.0428 1.3250 37625TIP3 H283775 8.600 7.868 14.456 0.7871 -2.2589 -0.5902 37626TIP3 OH283776 0.967 0.938 9.681 -0.5507 0.6851 0.1980 37626TIP3 H183777 1.056 0.911 9.704 -0.3269 1.6812 0.5833 37626TIP3 H283778 0.921 0.856 9.663 0.1346 0.0696 1.1260 37627TIP3 OH283779 2.218 6.802 13.791 -0.0672 0.3242 -0.0628 37627TIP3 H183780 2.142 6.839 13.747 0.1184 -0.9442 -1.5463 37627TIP3 H283781 2.289 6.813 13.728 0.3159 -1.1163 0.0861 37628TIP3 OH283782 6.533 7.321 13.704 -0.4139 0.0570 -0.4464 37628TIP3 H183783 6.467 7.312 13.773 0.4323 -1.6797 0.1927 37628TIP3 H283784 6.523 7.411 13.672 -1.2706 0.6887 1.4862 37629TIP3 OH283785 11.870 11.110 1.269 0.2281 -0.1366 0.5419 37629TIP3 H183786 11.863 11.144 1.180 0.4316 -0.1010 0.5375 37629TIP3 H283787 11.955 11.065 1.271 -0.1358 -0.8439 0.4793 37630TIP3 OH283788 1.505 5.625 4.784 0.2433 -0.1576 0.5353 37630TIP3 H183789 1.520 5.551 4.842 0.8151 -1.3302 -1.0425 37630TIP3 H283790 1.589 5.639 4.740 -0.3741 0.1608 -0.5873 37631TIP3 OH283791 3.403 8.020 0.636 -0.2827 -0.1431 0.2566 37631TIP3 H183792 3.395 7.972 0.553 -1.4041 0.8373 -0.2360 37631TIP3 H283793 3.440 8.105 0.612 1.9247 -0.7803 1.1564 37632TIP3 OH283794 10.202 1.283 15.164 0.0756 -0.6762 0.1614 37632TIP3 H183795 10.197 1.378 15.161 -3.1703 -0.7445 -2.4792 37632TIP3 H283796 10.293 1.263 15.142 0.4534 1.8088 -0.8371 37633TIP3 OH283797 2.647 9.834 12.704 -0.5140 -0.3837 0.3142 37633TIP3 H183798 2.657 9.771 12.775 -3.5413 -0.4729 0.7641 37633TIP3 H283799 2.599 9.786 12.636 2.4036 -0.3504 -1.9700 37634TIP3 OH283800 3.165 0.929 9.434 0.1962 0.7380 0.1506 37634TIP3 H183801 3.241 0.878 9.406 -2.6633 -3.3965 -0.9594 37634TIP3 H283802 3.134 0.973 9.355 -0.5031 -0.4253 -0.2390 37635TIP3 OH283803 12.123 9.048 11.120 0.0982 0.1460 0.0686 37635TIP3 H183804 0.080 9.049 11.068 -0.6683 -0.9881 -1.1995 37635TIP3 H283805 12.069 9.117 11.081 -0.8572 -1.3426 -1.3102 37636TIP3 OH283806 5.111 4.011 1.667 0.0104 0.2805 0.0681 37636TIP3 H183807 5.086 4.072 1.598 -2.1643 1.8830 2.0908 37636TIP3 H283808 5.074 3.927 1.640 -1.5247 1.0641 -0.3645 37637TIP3 OH283809 11.522 3.260 2.728 0.0267 0.4954 -0.2783 37637TIP3 H183810 11.430 3.278 2.711 0.0560 1.1840 0.2444 37637TIP3 H283811 11.536 3.284 2.819 0.1745 -1.9638 0.4133 37638TIP3 OH283812 10.323 9.251 10.755 0.0658 0.2689 0.3067 37638TIP3 H183813 10.277 9.280 10.676 -0.2620 0.4641 0.5644 37638TIP3 H283814 10.408 9.220 10.724 0.1348 0.8197 -0.0692 37639TIP3 OH283815 3.568 1.335 11.896 -0.3363 -0.0982 -0.3754 37639TIP3 H183816 3.487 1.346 11.845 0.4155 -0.6548 -1.7504 37639TIP3 H283817 3.634 1.382 11.845 0.4677 -0.7789 0.0333 37640TIP3 OH283818 6.389 11.341 9.820 0.1560 -0.4156 0.5728 37640TIP3 H183819 6.473 11.308 9.791 -0.4385 -1.2646 -0.2338 37640TIP3 H283820 6.392 11.435 9.802 0.4277 -0.6598 -0.7242 37641TIP3 OH283821 3.968 6.111 4.333 0.4754 0.3878 -0.0959 37641TIP3 H183822 3.921 6.068 4.261 1.2798 1.0708 -1.0516 37641TIP3 H283823 3.903 6.172 4.370 -0.4459 -1.0743 0.8177 37642TIP3 OH283824 10.015 9.985 3.784 0.4820 -0.1699 0.1337 37642TIP3 H183825 9.983 10.011 3.871 -1.3589 0.5093 -0.7049 37642TIP3 H283826 9.980 9.897 3.772 -0.3816 0.2342 -0.4218 37643TIP3 OH283827 11.369 10.506 12.963 -0.3519 0.2962 0.2931 37643TIP3 H183828 11.436 10.536 12.903 -0.6020 0.0732 -0.1002 37643TIP3 H283829 11.357 10.578 13.025 1.0680 -0.0960 1.0647 37644TIP3 OH283830 6.191 11.491 0.479 0.6080 0.0341 -0.4029 37644TIP3 H183831 6.202 11.557 0.411 0.1243 0.5912 0.0437 37644TIP3 H283832 6.187 11.407 0.432 1.5870 0.2837 -0.9414 37645TIP3 OH283833 6.601 4.427 14.901 0.2435 0.4503 -0.3656 37645TIP3 H183834 6.656 4.501 14.925 0.6271 0.4477 -1.2008 37645TIP3 H283835 6.648 4.385 14.829 -2.2103 2.1440 -3.1954 37646TIP3 OH283836 2.094 7.416 9.781 -0.1909 -0.1152 -0.3517 37646TIP3 H183837 2.065 7.336 9.738 2.0839 -1.3743 0.3112 37646TIP3 H283838 2.040 7.422 9.860 -1.5233 -0.0334 -1.2360 37647TIP3 OH283839 6.051 11.978 10.930 0.1830 0.2880 0.7003 37647TIP3 H183840 6.059 12.005 11.021 0.7140 3.3075 -0.1213 37647TIP3 H283841 5.958 11.992 10.908 -0.3206 -2.0260 1.1600 37648TIP3 OH283842 2.450 2.679 11.090 0.4539 -0.5748 0.0055 37648TIP3 H183843 2.539 2.647 11.102 0.5512 -0.6968 -0.9883 37648TIP3 H283844 2.396 2.600 11.084 0.3131 -0.5033 0.2686 37649TIP3 OH283845 9.607 0.706 9.917 -0.2969 -0.8750 -0.2681 37649TIP3 H183846 9.522 0.670 9.895 -0.8127 -0.1840 0.5173 37649TIP3 H283847 9.641 0.649 9.986 -0.3969 -0.7901 -0.1494 37650TIP3 OH283848 11.808 10.955 15.052 0.2013 -0.2303 0.2127 37650TIP3 H183849 11.884 10.903 15.027 -0.6661 -1.8277 0.7923 37650TIP3 H283850 11.733 10.905 15.019 -0.6238 1.5741 -0.8421 37651TIP3 OH283851 4.324 7.365 4.199 0.0180 -0.0152 0.0303 37651TIP3 H183852 4.390 7.369 4.129 0.9177 0.4909 0.8815 37651TIP3 H283853 4.375 7.365 4.279 -0.9661 -1.4147 0.6976 37652TIP3 OH283854 7.292 1.302 10.244 0.2292 0.3777 -0.8108 37652TIP3 H183855 7.357 1.372 10.257 0.1910 0.2063 0.3577 37652TIP3 H283856 7.208 1.346 10.252 0.2044 0.1800 0.0779 37653TIP3 OH283857 1.542 4.656 10.356 0.1156 -0.3538 -0.1779 37653TIP3 H183858 1.550 4.720 10.427 -1.5485 -1.4479 1.0806 37653TIP3 H283859 1.585 4.698 10.281 -0.6338 2.0865 0.6623 37654TIP3 OH283860 9.674 8.464 15.421 -0.1217 1.0119 -0.5350 37654TIP3 H183861 9.605 8.406 15.388 -1.2592 1.5375 0.7989 37654TIP3 H283862 9.627 8.543 15.449 1.0472 1.4645 0.2225 37655TIP3 OH283863 9.714 6.770 1.380 0.3070 -0.1661 -0.3967 37655TIP3 H183864 9.684 6.686 1.415 1.4427 -0.3466 0.1629 37655TIP3 H283865 9.767 6.748 1.304 1.5643 -0.0464 0.4177 37656TIP3 OH283866 2.250 8.383 4.311 0.0228 -0.3800 -0.6511 37656TIP3 H183867 2.255 8.305 4.366 -0.6732 -0.5407 -0.8048 37656TIP3 H283868 2.332 8.383 4.262 0.7046 -0.1800 0.4376 37657TIP3 OH283869 11.192 2.926 0.556 0.3645 0.5401 -0.1401 37657TIP3 H183870 11.239 2.857 0.603 -0.3434 0.0406 -0.1460 37657TIP3 H283871 11.101 2.915 0.582 0.3613 2.0974 0.6129 37658TIP3 OH283872 1.657 4.325 5.022 -0.2812 -0.1517 0.4589 37658TIP3 H183873 1.580 4.270 5.034 0.4485 -0.7636 3.1370 37658TIP3 H283874 1.731 4.269 5.046 0.9011 0.8098 -0.7799 37659TIP3 OH283875 4.817 5.242 0.385 0.0620 0.4455 0.4618 37659TIP3 H183876 4.790 5.290 0.307 1.0945 1.1702 0.5295 37659TIP3 H283877 4.913 5.244 0.383 0.1226 -0.9871 0.8601 37660TIP3 OH283878 0.030 8.359 9.673 0.0279 -0.5974 -0.1062 37660TIP3 H183879 0.098 8.386 9.735 -0.2289 0.0603 -0.1067 37660TIP3 H283880 12.092 8.309 9.727 0.6495 -1.4567 -0.1645 37661TIP3 OH283881 1.059 1.235 1.414 0.6257 0.4577 0.1875 37661TIP3 H183882 0.980 1.282 1.388 0.6429 -0.3368 -1.3955 37661TIP3 H283883 1.027 1.155 1.455 0.5654 2.1515 3.8735 37662TIP3 OH283884 3.779 10.471 10.793 -0.3495 -0.1911 0.6084 37662TIP3 H183885 3.697 10.471 10.744 -0.6776 -0.0410 1.1472 37662TIP3 H283886 3.773 10.548 10.850 0.5748 0.3574 -0.0137 37663TIP3 OH283887 8.944 10.609 4.500 0.0790 0.8506 -0.4024 37663TIP3 H183888 8.999 10.553 4.555 -0.4481 1.2127 0.5274 37663TIP3 H283889 8.904 10.550 4.437 0.9517 0.4711 -0.6060 37664TIP3 OH283890 1.064 11.602 14.404 -0.2294 -0.1325 -0.1285 37664TIP3 H183891 1.148 11.639 14.378 1.1276 -2.8640 -0.0478 37664TIP3 H283892 1.037 11.549 14.329 0.6835 -3.1886 1.5040 37665TIP3 OH283893 3.968 2.056 4.932 -0.0541 -0.2077 0.4319 37665TIP3 H183894 4.035 1.987 4.936 -1.5302 -1.6316 2.2841 37665TIP3 H283895 3.977 2.103 5.015 -1.0051 -0.1032 0.4851 37666TIP3 OH283896 8.379 8.523 10.209 -0.1261 -0.6230 0.1999 37666TIP3 H183897 8.352 8.438 10.175 0.2937 0.3692 -2.8712 37666TIP3 H283898 8.315 8.543 10.277 -1.8697 -2.1920 -0.9071 37667TIP3 OH283899 4.878 7.183 15.018 0.8875 -0.5321 0.0056 37667TIP3 H183900 4.812 7.127 14.979 0.7024 -0.6433 0.4662 37667TIP3 H283901 4.945 7.194 14.951 0.1559 -0.0002 -0.6515 37668TIP3 OH283902 3.071 3.612 2.195 0.1044 -0.0481 -0.0018 37668TIP3 H183903 3.115 3.535 2.231 0.4121 0.8315 1.6107 37668TIP3 H283904 2.983 3.582 2.173 -0.2752 -0.5692 2.0118 37669TIP3 OH283905 9.630 2.110 4.207 -0.4533 -0.8735 -0.1632 37669TIP3 H183906 9.620 2.148 4.294 0.9622 -1.1146 0.1201 37669TIP3 H283907 9.626 2.016 4.221 -2.9995 -0.9463 -0.7505 37670TIP3 OH283908 4.263 7.824 1.308 0.0181 0.3658 -0.0346 37670TIP3 H183909 4.199 7.870 1.253 -0.0209 1.2259 0.7098 37670TIP3 H283910 4.341 7.880 1.306 1.4323 -1.5270 -2.3609 37671TIP3 OH283911 1.129 2.518 14.595 0.1275 -0.2972 0.5294 37671TIP3 H183912 1.051 2.568 14.570 0.2292 -0.5236 -0.2428 37671TIP3 H283913 1.143 2.541 14.687 -0.1735 0.6389 0.3510 37672TIP3 OH283914 7.722 8.965 8.677 -0.1799 0.6304 -0.4830 37672TIP3 H183915 7.741 9.025 8.749 0.0653 0.9260 -0.7870 37672TIP3 H283916 7.633 8.986 8.650 0.2328 1.5008 -1.1965 37673TIP3 OH283917 2.252 7.859 11.005 -0.5177 0.5060 0.1878 37673TIP3 H183918 2.270 7.949 10.979 0.4118 0.2735 -0.0070 37673TIP3 H283919 2.187 7.866 11.075 0.0563 1.3612 0.6473 37674TIP3 OH283920 8.664 0.286 9.611 -0.3139 -0.3776 0.0398 37674TIP3 H183921 8.572 0.308 9.630 -0.0061 0.6626 0.3741 37674TIP3 H283922 8.684 0.336 9.532 0.3562 0.4834 0.7325 37675TIP3 OH283923 2.677 9.688 11.226 0.6065 0.3404 0.1218 37675TIP3 H183924 2.701 9.739 11.148 1.6631 -0.0738 0.1594 37675TIP3 H283925 2.691 9.597 11.201 -2.1265 -0.0675 -0.2416 37676TIP3 OH283926 10.120 0.777 4.786 1.1743 0.1136 -0.2556 37676TIP3 H183927 10.067 0.710 4.829 -1.2930 1.3529 -1.1794 37676TIP3 H283928 10.111 0.760 4.693 3.0053 -0.0158 -0.4544 37677TIP3 OH283929 7.595 11.868 1.462 -0.4613 0.3610 -0.4722 37677TIP3 H183930 7.617 11.951 1.503 -0.1810 0.2940 -0.4884 37677TIP3 H283931 7.509 11.884 1.421 -0.7426 0.4244 0.1344 37678TIP3 OH283932 11.342 0.150 4.822 -0.0059 0.0783 -0.3120 37678TIP3 H183933 11.349 0.231 4.872 -1.1222 -0.0371 0.0760 37678TIP3 H283934 11.432 0.120 4.810 0.2856 -0.3305 2.3657 37679TIP3 OH283935 6.360 1.986 12.273 0.5397 -0.0093 -0.0362 37679TIP3 H183936 6.312 1.908 12.244 -1.5690 1.3035 -0.3103 37679TIP3 H283937 6.373 2.037 12.193 -0.5213 1.1405 0.4861 37680TIP3 OH283938 8.992 9.777 5.113 -0.3114 -0.4505 0.2227 37680TIP3 H183939 9.058 9.710 5.094 -0.5410 -1.5416 2.8849 37680TIP3 H283940 8.964 9.807 5.026 2.4479 -1.1187 -1.0194 37681TIP3 OH283941 3.398 8.899 13.790 -0.6330 0.0643 0.3444 37681TIP3 H183942 3.318 8.937 13.826 -0.6263 1.2339 -0.7764 37681TIP3 H283943 3.417 8.953 13.713 -0.1208 -1.7038 -0.8368 37682TIP3 OH283944 7.702 3.913 3.309 -0.3145 -0.0197 -0.3296 37682TIP3 H183945 7.647 3.991 3.297 -0.5196 -0.1214 -0.0551 37682TIP3 H283946 7.640 3.843 3.331 -0.2174 -0.4378 -1.3212 37683TIP3 OH283947 5.071 4.151 13.168 0.3199 -0.0850 0.4510 37683TIP3 H183948 5.066 4.241 13.200 2.1609 0.4097 -0.4880 37683TIP3 H283949 5.062 4.160 13.073 -3.4355 -1.3478 0.5303 37684TIP3 OH283950 8.626 1.235 0.040 0.2907 0.4076 0.0886 37684TIP3 H183951 8.572 1.190 0.105 0.1108 1.7087 0.8875 37684TIP3 H283952 8.585 1.214 15.417 -1.2367 1.0029 0.6431 37685TIP3 OH283953 11.423 7.025 4.946 -0.6370 0.5223 0.0569 37685TIP3 H183954 11.419 7.119 4.927 0.0293 0.4809 -0.3123 37685TIP3 H283955 11.359 6.986 4.886 -0.0209 0.6129 -0.6779 37686TIP3 OH283956 5.226 6.266 12.759 0.2332 -0.5424 0.5260 37686TIP3 H183957 5.237 6.252 12.853 1.2192 -1.8294 0.2499 37686TIP3 H283958 5.142 6.224 12.738 0.0936 -0.4005 0.7952 37687TIP3 OH283959 5.374 3.198 12.976 0.1906 -0.0872 0.0718 37687TIP3 H183960 5.371 3.215 13.071 1.0196 1.1154 -0.0900 37687TIP3 H283961 5.418 3.114 12.969 -0.7716 -0.6755 0.7859 37688TIP3 OH283962 11.859 1.919 12.437 -0.0637 -0.0003 -0.4465 37688TIP3 H183963 11.858 1.827 12.409 -1.3450 -0.0114 -0.4267 37688TIP3 H283964 11.767 1.945 12.438 0.0016 0.4233 2.3918 37689TIP3 OH283965 5.710 3.050 2.851 0.2877 0.3093 0.1711 37689TIP3 H183966 5.667 3.088 2.775 -0.6685 -2.0426 -0.5412 37689TIP3 H283967 5.749 3.125 2.897 -0.9394 2.0169 -1.4564 37690TIP3 OH283968 0.450 10.115 1.792 1.0109 -0.1371 1.2898 37690TIP3 H183969 0.410 10.202 1.790 0.9073 -0.2006 -0.0503 37690TIP3 H283970 0.536 10.129 1.831 1.4211 0.7635 0.1132 37691TIP3 OH283971 7.493 3.097 15.087 -0.4538 0.4361 0.6386 37691TIP3 H183972 7.458 3.085 15.176 -1.2212 2.6220 0.6893 37691TIP3 H283973 7.510 3.190 15.080 0.8359 0.1150 -1.1007 37692TIP3 OH283974 11.701 5.604 9.717 -0.2329 -0.2343 0.6350 37692TIP3 H183975 11.735 5.683 9.759 -0.7747 -0.7079 2.0510 37692TIP3 H283976 11.689 5.628 9.626 -1.9143 1.8431 1.3287 37693TIP3 OH283977 9.057 5.179 13.214 -0.2187 0.2670 0.6765 37693TIP3 H183978 9.132 5.238 13.204 -1.1717 1.2660 -1.1256 37693TIP3 H283979 9.095 5.094 13.235 1.2256 1.3986 3.0020 37694TIP3 OH283980 9.687 4.726 2.496 0.0791 0.2915 -0.0900 37694TIP3 H183981 9.688 4.819 2.472 -1.5577 0.7271 1.3671 37694TIP3 H283982 9.721 4.723 2.585 0.2449 -0.5402 -0.1678 37695TIP3 OH283983 11.846 5.855 2.174 0.4295 -0.0436 0.0234 37695TIP3 H183984 11.798 5.786 2.128 1.7734 -0.3343 -1.0220 37695TIP3 H283985 11.778 5.913 2.209 -0.6876 -1.0580 -0.3931 37696TIP3 OH283986 6.571 10.359 11.972 -0.2420 0.3072 0.2959 37696TIP3 H183987 6.517 10.331 12.046 -1.7019 1.2129 -0.3777 37696TIP3 H283988 6.661 10.344 12.001 -0.8184 -0.6869 1.6955 37697TIP3 OH283989 11.068 2.004 14.909 0.1697 -0.4115 0.5375 37697TIP3 H183990 11.124 2.059 14.964 1.4984 -2.3551 1.2028 37697TIP3 H283991 11.128 1.958 14.851 -0.7909 -1.9279 0.6758 37698TIP3 OH283992 11.323 5.111 3.271 -0.4589 0.4806 0.2457 37698TIP3 H183993 11.414 5.141 3.270 -0.4098 0.4023 1.2218 37698TIP3 H283994 11.319 5.043 3.203 0.8501 -1.2729 1.8199 37699TIP3 OH283995 1.886 11.483 5.351 -0.8001 -0.7089 0.7632 37699TIP3 H183996 1.892 11.514 5.442 0.3478 2.0381 -0.1740 37699TIP3 H283997 1.970 11.440 5.335 -0.3349 0.2845 0.5078 37700TIP3 OH283998 9.289 1.145 2.123 0.2945 -0.2201 -0.0043 37700TIP3 H183999 9.244 1.179 2.200 -0.2023 0.3708 -0.5439 37700TIP3 H284000 9.355 1.086 2.158 1.0104 1.0927 0.9590 37701TIP3 OH284001 3.695 2.685 4.927 -0.9172 -0.0767 -0.1979 37701TIP3 H184002 3.786 2.671 4.899 -0.4974 -0.9964 1.4658 37701TIP3 H284003 3.691 2.644 5.013 -2.6277 0.9647 0.2449 37702TIP3 OH284004 2.520 10.372 12.820 -0.3712 -0.6149 0.0949 37702TIP3 H184005 2.607 10.412 12.818 -0.6140 -0.1003 -0.2352 37702TIP3 H284006 2.537 10.278 12.812 0.1577 -0.5214 0.0872 37703TIP3 OH284007 1.598 8.899 5.235 -0.6223 0.3283 -0.5575 37703TIP3 H184008 1.523 8.881 5.178 -0.1567 1.2124 -1.4801 37703TIP3 H284009 1.604 8.822 5.292 -2.9268 0.7391 0.3314 37704TIP3 OH284010 3.546 5.511 1.772 -0.7245 0.5043 -0.1710 37704TIP3 H184011 3.600 5.445 1.729 -0.7981 0.7728 -0.6833 37704TIP3 H284012 3.457 5.490 1.746 -1.0703 -0.8678 1.9001 37705TIP3 OH284013 7.755 1.821 13.754 -0.5854 -0.2189 -0.4091 37705TIP3 H184014 7.736 1.901 13.803 0.5633 -0.0231 -0.2582 37705TIP3 H284015 7.828 1.780 13.802 1.5676 0.7179 -2.7093 37706TIP3 OH284016 0.361 7.399 12.630 -0.1329 0.5669 0.6146 37706TIP3 H184017 0.446 7.403 12.586 0.4780 -1.0350 1.5473 37706TIP3 H284018 0.302 7.359 12.566 0.1539 0.4244 0.4379 37707TIP3 OH284019 8.015 3.495 4.655 0.1598 0.2492 -0.2062 37707TIP3 H184020 7.956 3.429 4.618 -0.4255 1.8418 -2.3444 37707TIP3 H284021 8.102 3.471 4.624 0.0318 0.1710 -0.5028 37708TIP3 OH284022 7.516 3.479 4.883 -0.4740 -0.4523 -0.0728 37708TIP3 H184023 7.523 3.558 4.829 -1.0843 -0.7104 -0.5405 37708TIP3 H284024 7.423 3.473 4.905 -0.0204 0.6039 2.4846 37709TIP3 OH284025 8.444 4.672 0.837 0.2177 -0.1252 0.0680 37709TIP3 H184026 8.498 4.596 0.860 0.6175 0.3628 0.7693 37709TIP3 H284027 8.476 4.742 0.893 -1.8211 -0.0812 1.2952 37710TIP3 OH284028 2.061 2.704 11.684 -0.1977 -0.2303 0.0403 37710TIP3 H184029 2.015 2.710 11.769 -2.0409 -1.4291 -0.7937 37710TIP3 H284030 2.092 2.793 11.667 -1.4480 0.4528 1.1026 37711TIP3 OH284031 10.453 2.949 14.737 0.2876 0.6115 0.4782 37711TIP3 H184032 10.535 2.947 14.687 -0.6801 0.2819 -1.1504 37711TIP3 H284033 10.471 3.010 14.809 1.9854 0.4764 0.2175 37712TIP3 OH284034 10.814 0.926 14.572 0.6677 0.4972 -0.0770 37712TIP3 H184035 10.847 0.885 14.492 0.8847 -0.9299 0.7180 37712TIP3 H284036 10.861 0.882 14.643 -0.5782 0.7207 0.9152 37713TIP3 OH284037 8.476 9.160 1.470 -0.2328 0.3209 0.2940 37713TIP3 H184038 8.512 9.186 1.555 -2.8493 1.4778 1.1449 37713TIP3 H284039 8.416 9.088 1.490 2.6151 -2.8253 -1.3244 37714TIP3 OH284040 0.271 3.733 15.212 0.0996 -0.0527 0.8121 37714TIP3 H184041 0.265 3.827 15.194 -0.3683 -0.1989 0.1728 37714TIP3 H284042 0.358 3.722 15.250 -0.1284 0.7488 1.6057 37715TIP3 OH284043 11.954 1.198 1.285 -0.6058 -0.4284 0.1945 37715TIP3 H184044 12.030 1.226 1.234 0.0357 -0.3430 1.1791 37715TIP3 H284045 11.887 1.264 1.266 -0.1234 0.0315 0.0630 37716TIP3 OH284046 10.667 10.581 4.658 -0.1455 0.0011 -0.5100 37716TIP3 H184047 10.584 10.613 4.693 -0.3051 -0.2475 -0.6664 37716TIP3 H284048 10.647 10.496 4.621 0.4300 -0.6011 0.5248 37717TIP3 OH284049 8.629 6.009 10.422 -0.0047 -0.3681 0.0935 37717TIP3 H184050 8.606 5.924 10.385 -2.1436 -0.7814 2.1106 37717TIP3 H284051 8.623 6.069 10.348 -4.8897 -0.9942 -0.3922 37718TIP3 OH284052 7.556 9.085 4.719 -0.3314 -0.1717 -0.7362 37718TIP3 H184053 7.516 9.079 4.632 -1.8459 0.2042 -0.0856 37718TIP3 H284054 7.528 9.006 4.764 -1.6598 0.8282 0.2482 37719TIP3 OH284055 0.058 8.899 14.113 -0.0718 0.4983 -0.2825 37719TIP3 H184056 0.008 8.972 14.076 -1.4218 0.3188 1.0679 37719TIP3 H284057 0.098 8.936 14.192 0.4855 0.1571 -0.3979 37720TIP3 OH284058 5.435 7.918 15.022 0.2519 -0.2042 0.3505 37720TIP3 H184059 5.401 7.839 14.980 3.5290 -0.7764 -1.5878 37720TIP3 H284060 5.411 7.989 14.963 0.8183 -0.3744 -0.1020 37721TIP3 OH284061 2.022 8.187 4.369 0.1196 0.0713 0.2835 37721TIP3 H184062 1.947 8.239 4.340 -1.2460 -2.4819 -1.0564 37721TIP3 H284063 2.050 8.229 4.450 -2.0736 1.7396 0.2687 37722TIP3 OH284064 6.005 10.930 11.321 -0.0775 0.9801 0.4983 37722TIP3 H184065 6.096 10.942 11.348 0.2614 1.8035 -0.8871 37722TIP3 H284066 6.010 10.922 11.226 -1.2031 -1.6484 0.5731 37723TIP3 OH284067 8.010 8.186 9.626 -0.2713 -0.3090 0.5297 37723TIP3 H184068 8.026 8.242 9.550 -0.3912 0.8078 1.3017 37723TIP3 H284069 7.923 8.149 9.611 -0.0320 -0.6081 -0.1733 37724TIP3 OH284070 11.377 10.329 13.276 0.1226 0.3200 0.1797 37724TIP3 H184071 11.451 10.302 13.222 -0.3075 -2.6774 0.9530 37724TIP3 H284072 11.415 10.350 13.361 0.4183 2.0542 -0.3368 37725TIP3 OH284073 6.821 2.784 0.920 0.9220 0.8242 -0.8691 37725TIP3 H184074 6.777 2.699 0.925 1.1072 0.6837 -1.5427 37725TIP3 H284075 6.787 2.833 0.995 1.4073 -0.1133 -0.0104 37726TIP3 OH284076 8.411 7.405 14.219 0.4181 -0.3705 0.3632 37726TIP3 H184077 8.453 7.354 14.289 -0.0890 -1.6524 -0.2288 37726TIP3 H284078 8.318 7.401 14.241 0.2816 -0.5696 -0.2503 37727TIP3 OH284079 7.808 3.890 5.237 0.2318 0.0170 0.7056 37727TIP3 H184080 7.806 3.806 5.191 -0.2998 0.0232 0.7159 37727TIP3 H284081 7.856 3.872 5.317 1.2936 0.0360 0.0952 37728TIP3 OH284082 3.008 0.377 3.778 0.5511 1.0501 0.1316 37728TIP3 H184083 3.080 0.343 3.831 0.8360 1.1978 -0.1584 37728TIP3 H284084 2.929 0.358 3.829 0.5332 -1.3685 -0.6644 37729TIP3 OH284085 7.465 10.037 14.133 -0.6143 -1.1890 0.1153 37729TIP3 H184086 7.560 10.050 14.134 -0.7624 0.9384 -2.2799 37729TIP3 H284087 7.433 10.086 14.209 0.1180 -0.7356 0.1450 37730TIP3 OH284088 2.805 10.553 5.295 -0.1411 0.6006 -0.0922 37730TIP3 H184089 2.785 10.463 5.271 -1.9837 0.7607 0.7101 37730TIP3 H284090 2.885 10.547 5.347 1.0537 -0.2815 -1.9415 37731TIP3 OH284091 5.971 4.497 4.325 0.0388 0.0635 -0.1543 37731TIP3 H184092 5.883 4.507 4.362 0.1221 1.1195 -0.2054 37731TIP3 H284093 5.977 4.404 4.301 -0.5312 -0.3388 1.1588 37732TIP3 OH284094 3.069 8.163 12.171 -0.9460 -0.6472 0.7633 37732TIP3 H184095 3.108 8.159 12.084 1.1011 -0.2826 1.5914 37732TIP3 H284096 2.978 8.135 12.159 -0.5409 -1.2003 -1.3578 37733TIP3 OH284097 7.315 0.211 11.471 0.2892 0.2370 -0.8081 37733TIP3 H184098 7.314 0.306 11.469 1.6033 0.2796 -0.3487 37733TIP3 H284099 7.386 0.189 11.532 -1.3651 -1.0241 0.7672 37734TIP3 OH284100 3.804 0.332 12.864 0.4852 0.1434 -0.0382 37734TIP3 H184101 3.841 0.378 12.789 -0.1676 0.2131 -0.3307 37734TIP3 H284102 3.710 0.349 12.859 0.6048 1.7317 1.8891 37735TIP3 OH284103 1.552 9.133 5.556 -0.3821 -0.2028 0.3096 37735TIP3 H184104 1.539 9.196 5.626 0.2114 0.2032 0.0548 37735TIP3 H284105 1.518 9.050 5.592 1.0454 -0.2888 1.5373 37736TIP3 OH284106 10.856 1.158 2.346 -0.0111 -0.4592 -0.2727 37736TIP3 H184107 10.944 1.143 2.312 0.3515 0.8950 0.0042 37736TIP3 H284108 10.847 1.096 2.419 0.8850 -0.2873 -0.0123 37737TIP3 OH284109 12.118 7.635 15.336 0.7951 0.1605 -0.0143 37737TIP3 H184110 0.022 7.628 15.428 0.0409 2.3897 0.4315 37737TIP3 H284111 12.122 7.545 15.304 -1.1057 -1.1203 2.8555 37738TIP3 OH284112 0.850 3.007 13.171 0.3926 -0.1227 0.0079 37738TIP3 H184113 0.845 2.962 13.256 0.7693 0.0926 0.1424 37738TIP3 H284114 0.943 3.022 13.157 0.3173 0.0015 -0.3654 37739TIP3 OH284115 6.914 4.587 11.417 -0.2621 -0.3753 -0.1155 37739TIP3 H184116 6.941 4.516 11.476 -0.5286 -1.3762 -1.1764 37739TIP3 H284117 6.874 4.543 11.343 -1.7452 0.9585 -0.1542 37740TIP3 OH284118 5.344 9.273 14.156 -0.0055 0.0956 -0.4241 37740TIP3 H184119 5.401 9.215 14.105 0.4164 1.1434 -1.1609 37740TIP3 H284120 5.389 9.281 14.241 0.0528 -0.4475 -0.3983 37741TIP3 OH284121 6.332 0.289 5.052 0.2847 -0.1478 0.1103 37741TIP3 H184122 6.390 0.289 4.976 0.7296 0.2911 0.4452 37741TIP3 H284123 6.388 0.313 5.126 -0.1600 -0.4844 0.5657 37742TIP3 OH284124 11.061 10.474 14.270 0.6450 0.1634 0.3068 37742TIP3 H184125 11.020 10.439 14.349 -0.1587 -1.2677 -0.7107 37742TIP3 H284126 10.997 10.535 14.234 0.9726 0.7422 0.6741 37743TIP3 OH284127 8.950 10.624 13.587 -0.8867 -0.2195 0.0457 37743TIP3 H184128 8.983 10.623 13.497 -1.4160 -2.0483 -0.1501 37743TIP3 H284129 8.952 10.717 13.612 -0.4927 0.2864 -1.7506 37744TIP3 OH284130 0.540 2.954 2.074 -0.6311 0.0793 -0.0214 37744TIP3 H184131 0.547 3.015 2.147 -2.6811 0.3283 0.0058 37744TIP3 H284132 0.624 2.962 2.029 0.7955 -0.2214 2.3742 37745TIP3 OH284133 11.382 10.332 0.899 -0.6979 0.3390 -0.6066 37745TIP3 H184134 11.342 10.402 0.952 0.7146 1.2758 -0.7247 37745TIP3 H284135 11.411 10.376 0.819 -0.2276 -0.4887 -0.9065 37746TIP3 OH284136 6.868 7.781 6.126 0.6150 0.0093 -0.0312 37746TIP3 H184137 6.859 7.688 6.102 0.3426 0.0558 -0.1195 37746TIP3 H284138 6.890 7.825 6.044 2.7914 -0.2402 0.3617 37747TIP3 OH284139 4.012 3.665 1.490 0.4969 -0.3654 -0.1545 37747TIP3 H184140 3.953 3.635 1.421 1.2216 -0.2435 -0.8460 37747TIP3 H284141 3.959 3.724 1.544 -0.0717 -0.4454 -0.6205 37748TIP3 OH284142 9.155 5.456 0.270 -0.5312 -0.8706 0.5757 37748TIP3 H184143 9.071 5.494 0.293 -0.7508 -1.3077 0.5130 37748TIP3 H284144 9.147 5.364 0.295 -0.2946 -1.0539 -0.0097 37749TIP3 OH284145 6.264 5.764 3.072 -0.5915 -0.1619 -0.1539 37749TIP3 H184146 6.172 5.783 3.092 0.0875 1.7238 1.5922 37749TIP3 H284147 6.286 5.823 2.999 -0.5123 0.1379 0.1099 37750TIP3 OH284148 0.325 5.358 14.673 0.1365 0.2099 -0.0739 37750TIP3 H184149 0.300 5.280 14.624 -2.3167 -0.4985 2.0822 37750TIP3 H284150 0.393 5.327 14.733 0.0871 0.0447 -0.1007 37751TIP3 OH284151 11.027 3.762 14.224 0.1081 0.4055 0.2622 37751TIP3 H184152 11.072 3.841 14.193 0.1277 1.0120 1.7130 37751TIP3 H284153 11.096 3.708 14.263 0.2436 -0.8145 -1.5684 37752TIP3 OH284154 4.696 9.159 12.772 -0.7444 -0.8561 -0.6025 37752TIP3 H184155 4.667 9.082 12.821 0.9658 -0.7445 0.7084 37752TIP3 H284156 4.689 9.231 12.834 2.2813 -0.8543 -0.1140 37753TIP3 OH284157 3.908 10.754 2.713 -0.6553 0.1617 -0.8401 37753TIP3 H184158 3.937 10.844 2.701 -0.4655 0.0806 -1.0020 37753TIP3 H284159 3.817 10.753 2.684 -0.3177 0.0538 -1.9299 37754TIP3 OH284160 2.317 0.511 1.025 0.9148 0.0589 0.0100 37754TIP3 H184161 2.237 0.560 1.042 0.0463 -2.0164 2.5403 37754TIP3 H284162 2.372 0.529 1.102 1.2020 -1.6046 0.2225 37755TIP3 OH284163 0.477 11.136 11.540 -0.9564 -0.1116 0.0855 37755TIP3 H184164 0.534 11.206 11.510 -1.9794 0.0153 -1.6895 37755TIP3 H284165 0.537 11.065 11.563 -0.0327 0.3285 -0.8692 37756TIP3 OH284166 1.605 8.264 0.189 -0.3426 0.0142 -0.0037 37756TIP3 H184167 1.593 8.170 0.206 -1.8573 0.3242 0.8705 37756TIP3 H284168 1.539 8.285 0.123 -1.1933 0.7665 1.0431 37757TIP3 OH284169 6.242 0.887 0.689 0.3942 -0.7778 0.3838 37757TIP3 H184170 6.163 0.846 0.723 -0.4740 0.6116 0.0989 37757TIP3 H284171 6.215 0.928 0.606 1.1528 0.5766 0.7709 37758TIP3 OH284172 10.540 10.761 13.031 0.0548 0.0840 0.3379 37758TIP3 H184173 10.482 10.755 13.107 -0.4774 -0.0347 -0.0722 37758TIP3 H284174 10.606 10.694 13.046 0.0773 0.2097 0.8036 37759TIP3 OH284175 0.778 8.732 15.235 -0.3416 -0.5290 0.2384 37759TIP3 H184176 0.729 8.732 15.317 0.3455 1.1843 0.6857 37759TIP3 H284177 0.739 8.803 15.183 1.9565 1.2875 0.8470 37760TIP3 OH284178 4.766 9.267 1.268 0.2507 -0.0786 -0.2007 37760TIP3 H184179 4.767 9.194 1.329 -1.0305 1.6168 1.9690 37760TIP3 H284180 4.856 9.298 1.266 1.0819 -2.3529 -2.0821 37761TIP3 OH284181 1.091 11.603 14.916 0.1143 -0.2915 0.7526 37761TIP3 H184182 1.142 11.679 14.891 0.1262 -0.0721 1.4314 37761TIP3 H284183 1.017 11.638 14.966 0.3544 -0.7466 1.4441 37762TIP3 OH284184 2.644 11.396 0.740 -0.8863 -0.2566 -0.9623 37762TIP3 H184185 2.672 11.359 0.824 1.5305 2.3801 -0.4771 37762TIP3 H284186 2.585 11.467 0.763 -2.2117 -1.0779 -1.6817 37763TIP3 OH284187 0.920 7.578 12.534 0.1620 -0.2067 -0.2631 37763TIP3 H184188 0.998 7.523 12.547 -1.0656 -1.7875 0.9461 37763TIP3 H284189 0.954 7.667 12.531 2.0738 -0.8758 -0.3481 37764TIP3 OH284190 1.269 4.316 0.817 -0.3017 0.2114 -0.6816 37764TIP3 H184191 1.217 4.298 0.895 -0.4289 -0.4653 -0.9184 37764TIP3 H284192 1.245 4.405 0.792 -0.5571 0.2851 -0.1778 37765TIP3 OH284193 0.475 1.130 1.300 -0.2108 -0.1567 -0.1705 37765TIP3 H184194 0.389 1.090 1.312 -0.4373 0.3436 -0.1338 37765TIP3 H284195 0.525 1.102 1.376 -0.6034 0.2432 0.2395 37766TIP3 OH284196 9.668 2.381 15.112 0.2611 -0.0443 -0.3858 37766TIP3 H184197 9.605 2.416 15.049 -0.8311 -0.1369 0.6379 37766TIP3 H284198 9.688 2.293 15.081 1.1829 0.5688 -1.6320 37767TIP3 OH284199 3.860 8.506 1.366 0.4276 -0.5764 -0.3293 37767TIP3 H184200 3.927 8.560 1.324 1.3241 -2.1600 -0.9891 37767TIP3 H284201 3.813 8.466 1.293 -0.2760 -0.6558 0.1576 37768TIP3 OH284202 4.245 4.345 14.830 -0.0049 -0.7587 -0.1330 37768TIP3 H184203 4.264 4.423 14.881 0.8850 -0.9798 -0.1014 37768TIP3 H284204 4.184 4.374 14.762 1.7011 0.3887 -1.2408 37769TIP3 OH284205 10.614 1.883 11.076 -0.4697 0.2662 -1.0906 37769TIP3 H184206 10.623 1.881 10.981 1.1258 1.4252 -1.0009 37769TIP3 H284207 10.692 1.838 11.108 -0.2808 1.0967 -0.3363 37770TIP3 OH284208 5.029 11.258 13.082 -0.2424 -0.4126 0.1937 37770TIP3 H184209 4.984 11.179 13.052 -2.7760 0.4753 1.3762 37770TIP3 H284210 5.045 11.308 13.002 -1.4153 -0.7674 -0.2822 37771TIP3 OH284211 11.753 7.022 10.845 0.3732 0.0869 0.2065 37771TIP3 H184212 11.844 7.014 10.872 0.4618 0.5469 0.0507 37771TIP3 H284213 11.703 7.006 10.925 0.5537 -1.3092 0.0582 37772TIP3 OH284214 8.105 11.752 14.070 0.3257 0.0526 -0.1002 37772TIP3 H184215 8.179 11.735 14.011 2.3129 2.2997 1.5410 37772TIP3 H284216 8.029 11.759 14.012 1.6984 -0.5452 -2.0712 37773TIP3 OH284217 3.576 0.589 1.168 0.1034 -0.0155 0.0939 37773TIP3 H184218 3.666 0.557 1.175 0.1275 0.2093 0.8851 37773TIP3 H284219 3.543 0.550 1.087 0.3860 -1.4381 0.6331 37774TIP3 OH284220 2.554 6.672 0.605 0.5773 0.1823 -0.5400 37774TIP3 H184221 2.492 6.671 0.678 2.5791 0.7082 1.2679 37774TIP3 H284222 2.587 6.582 0.600 -1.8263 -0.6759 -2.9618 37775TIP3 OH284223 3.423 10.357 3.861 -0.5123 -0.1872 -0.4533 37775TIP3 H184224 3.334 10.325 3.873 -0.7330 0.5626 -0.0012 37775TIP3 H284225 3.425 10.441 3.907 0.4107 -0.1624 -0.5094 37776TIP3 OH284226 0.236 11.910 3.525 0.6513 -0.6687 0.3687 37776TIP3 H184227 0.271 11.874 3.607 0.2459 0.4139 1.0434 37776TIP3 H284228 0.145 11.882 3.524 0.3078 0.3643 0.9442 37777TIP3 OH284229 3.869 7.942 1.308 -0.5819 0.1506 -0.0455 37777TIP3 H184230 3.955 7.977 1.282 0.5801 -2.0954 0.5525 37777TIP3 H284231 3.849 7.988 1.389 1.5787 -1.4432 1.4955 37778TIP3 OH284232 10.964 3.678 13.953 0.1280 0.2306 0.3183 37778TIP3 H184233 11.032 3.612 13.941 -1.4271 -1.5156 0.7428 37778TIP3 H284234 10.976 3.709 14.043 0.9001 0.6186 0.0958 37779TIP3 OH284235 10.191 11.976 10.319 0.5162 0.3297 -0.8435 37779TIP3 H184236 10.224 11.886 10.329 0.8233 0.2037 -2.6013 37779TIP3 H284237 10.102 11.965 10.285 0.6102 0.6712 -1.2115 37780TIP3 OH284238 2.834 10.370 1.134 1.0230 -0.1174 0.3867 37780TIP3 H184239 2.899 10.322 1.083 0.3217 -1.1190 0.4007 37780TIP3 H284240 2.806 10.442 1.077 -0.3203 -1.6623 -1.0074 37781TIP3 OH284241 9.847 2.750 2.414 0.0367 -0.5932 0.2506 37781TIP3 H184242 9.895 2.720 2.337 -0.4137 -0.9518 0.1070 37781TIP3 H284243 9.775 2.802 2.378 0.1097 -0.3510 0.4512 37782TIP3 OH284244 4.747 3.172 4.778 0.1336 0.1324 -0.1985 37782TIP3 H184245 4.765 3.196 4.869 -0.4692 0.5068 -0.1753 37782TIP3 H284246 4.822 3.118 4.753 2.0710 2.7496 -0.5272 37783TIP3 OH284247 10.014 6.082 13.629 0.2552 0.2086 -0.0055 37783TIP3 H184248 10.035 5.991 13.651 1.5303 0.3715 -0.4452 37783TIP3 H284249 10.018 6.128 13.713 1.3621 0.1534 -0.0043 37784TIP3 OH284250 3.559 7.084 12.725 -0.5381 0.2383 -0.2636 37784TIP3 H184251 3.506 7.004 12.725 -0.4278 0.1284 1.1601 37784TIP3 H284252 3.497 7.154 12.704 -0.9620 -0.0483 0.0152 37785TIP3 OH284253 0.814 10.415 11.309 0.0640 0.0255 0.1010 37785TIP3 H184254 0.831 10.504 11.275 -2.4574 0.8392 0.7565 37785TIP3 H284255 0.795 10.364 11.230 -2.2118 1.0398 -0.0837 37786TIP3 OH284256 8.501 4.876 4.850 0.1054 0.3265 0.4255 37786TIP3 H184257 8.500 4.787 4.886 1.7655 0.0097 -0.1969 37786TIP3 H284258 8.558 4.925 4.909 0.4241 0.5694 -0.0748 37787TIP3 OH284259 11.276 1.936 0.564 -0.1867 -0.3122 0.4228 37787TIP3 H184260 11.182 1.917 0.561 -0.3321 0.5015 -0.7566 37787TIP3 H284261 11.317 1.860 0.522 -0.3663 -0.3690 0.3479 37788TIP3 OH284262 5.790 1.010 2.149 -0.3584 -0.2858 0.3338 37788TIP3 H184263 5.850 1.053 2.087 -0.1629 -0.4806 0.3856 37788TIP3 H284264 5.736 1.081 2.183 -0.9243 -0.2654 -0.5563 37789TIP3 OH284265 5.026 3.605 2.247 -0.0627 -0.0117 0.0690 37789TIP3 H184266 5.091 3.650 2.194 -0.8598 0.5415 -0.4686 37789TIP3 H284267 5.044 3.512 2.234 1.1032 0.1346 0.5600 37790TIP3 OH284268 6.184 9.503 14.975 0.0713 -0.1494 0.6219 37790TIP3 H184269 6.279 9.494 14.987 -0.1425 -0.9883 1.8180 37790TIP3 H284270 6.174 9.528 14.883 1.4488 -0.0452 0.4776 37791TIP3 OH284271 10.610 3.016 15.026 -0.1738 0.1932 -0.1150 37791TIP3 H184272 10.651 3.017 15.112 -0.9104 2.3125 0.2745 37791TIP3 H284273 10.589 2.924 15.009 4.1940 -0.9781 -0.1567 37792TIP3 OH284274 1.673 1.634 12.918 0.4056 -0.8686 0.4100 37792TIP3 H184275 1.746 1.614 12.977 1.8583 1.0354 -0.6074 37792TIP3 H284276 1.665 1.730 12.922 -2.1846 -1.0171 0.5950 37793TIP3 OH284277 10.059 5.123 11.245 -0.3506 0.2725 -0.0537 37793TIP3 H184278 10.085 5.092 11.158 -0.5682 -0.2532 0.0627 37793TIP3 H284279 9.964 5.135 11.239 -0.4586 -0.3456 0.2778 37794TIP3 OH284280 11.499 11.911 0.666 -0.3650 0.4711 0.3672 37794TIP3 H184281 11.474 11.876 0.580 -2.1891 1.9841 0.2129 37794TIP3 H284282 11.585 11.873 0.683 -1.5514 -2.9780 -0.3479 37795TIP3 OH284283 9.229 7.155 4.245 -0.1435 0.2718 0.6512 37795TIP3 H184284 9.291 7.083 4.255 -0.9230 -0.2840 1.6984 37795TIP3 H284285 9.143 7.113 4.250 -0.6189 1.3290 1.7116 37796TIP3 OH284286 9.066 8.462 10.684 0.2564 -0.1850 -0.2612 37796TIP3 H184287 9.061 8.390 10.746 -0.3262 -0.2029 -0.3239 37796TIP3 H284288 9.152 8.453 10.643 0.9057 0.1797 0.9570 37797TIP3 OH284289 11.333 11.247 13.622 0.2659 -0.7639 0.1492 37797TIP3 H184290 11.384 11.197 13.559 -0.7660 -0.0168 -1.3351 37797TIP3 H284291 11.397 11.282 13.684 1.7230 0.9759 -2.1951 37798TIP3 OH284292 5.069 11.269 13.556 0.2501 -0.2501 0.0699 37798TIP3 H184293 5.030 11.268 13.469 0.5083 2.0619 -0.1231 37798TIP3 H284294 5.135 11.199 13.553 0.5431 0.0537 -1.7372 37799TIP3 OH284295 4.486 9.800 5.577 -0.0267 -0.4905 0.2363 37799TIP3 H184296 4.477 9.741 5.652 -2.6229 -0.5855 -0.0871 37799TIP3 H284297 4.422 9.869 5.592 1.3133 1.0054 -0.5910 37800TIP3 OH284298 3.461 7.814 12.501 0.1081 0.5406 -0.5492 37800TIP3 H184299 3.546 7.852 12.479 0.6265 -0.7414 -0.8973 37800TIP3 H284300 3.401 7.888 12.503 1.2940 1.5376 0.0640 37801TIP3 OH284301 11.305 3.701 15.291 -0.3878 0.8739 -0.2097 37801TIP3 H184302 11.219 3.722 15.254 -1.1725 2.0045 2.0833 37801TIP3 H284303 11.311 3.756 15.369 1.4856 -0.8240 0.9182 37802TIP3 OH284304 2.577 11.823 0.535 -0.1320 -0.4487 1.1719 37802TIP3 H184305 2.667 11.853 0.519 -0.1206 -1.5289 -1.2561 37802TIP3 H284306 2.522 11.897 0.508 0.0007 -0.7319 0.0775 37803TIP3 OH284307 5.583 10.163 0.638 -0.1410 -0.1251 0.2195 37803TIP3 H184308 5.549 10.139 0.724 -1.4343 1.2237 0.1153 37803TIP3 H284309 5.675 10.184 0.654 -0.5871 1.0330 1.4938 37804TIP3 OH284310 8.096 2.680 1.975 0.1679 0.3630 0.0775 37804TIP3 H184311 8.065 2.589 1.982 -0.3707 0.4793 -0.7174 37804TIP3 H284312 8.016 2.733 1.978 0.5707 1.1862 4.8841 37805TIP3 OH284313 0.787 6.520 12.232 -0.3400 0.4534 -0.0033 37805TIP3 H184314 0.802 6.430 12.203 0.8536 -0.9870 4.3645 37805TIP3 H284315 0.692 6.531 12.227 -0.4197 -0.6849 -1.4864 37806TIP3 OH284316 12.119 4.995 15.063 -0.2091 0.0408 0.1912 37806TIP3 H184317 12.070 5.021 15.142 1.2283 -1.3488 1.6162 37806TIP3 H284318 0.007 4.901 15.073 -0.2408 -0.2237 -1.8789 37807TIP3 OH284319 11.081 3.475 1.247 -0.5109 -0.5119 0.3125 37807TIP3 H184320 11.074 3.483 1.342 -0.4194 0.8834 0.2207 37807TIP3 H284321 10.993 3.450 1.218 -0.4747 -1.1973 0.7740 37808TIP3 OH284322 1.682 7.555 4.738 -0.0193 0.0311 0.5469 37808TIP3 H184323 1.656 7.487 4.676 -0.3359 0.0540 0.6541 37808TIP3 H284324 1.646 7.528 4.822 0.1234 0.1691 0.6538 37809TIP3 OH284325 4.009 0.228 11.204 0.0980 0.4761 -0.0186 37809TIP3 H184326 3.924 0.262 11.177 -0.7062 0.6903 2.5084 37809TIP3 H284327 4.047 0.192 11.124 -1.8870 1.3358 -1.4341 37810TIP3 OH284328 3.714 6.817 11.238 -0.1879 -0.0872 0.4338 37810TIP3 H184329 3.622 6.843 11.243 -0.1551 0.1086 0.0496 37810TIP3 H284330 3.751 6.871 11.168 0.0072 -0.7876 -0.0194 37811TIP3 OH284331 10.173 3.811 13.008 0.1638 0.4730 -0.3442 37811TIP3 H184332 10.119 3.787 13.083 -0.0167 -1.8150 -1.1237 37811TIP3 H284333 10.240 3.869 13.044 -1.6935 1.9364 0.9731 37812TIP3 OH284334 1.666 8.229 9.917 -0.4431 0.2256 0.4358 37812TIP3 H184335 1.701 8.278 9.842 0.3542 0.5412 0.9992 37812TIP3 H284336 1.717 8.148 9.918 -1.2975 -0.3227 -0.0904 37813TIP3 OH284337 5.462 6.691 14.606 0.0997 -0.4574 -0.7318 37813TIP3 H184338 5.481 6.752 14.677 1.2531 -0.4818 -0.9929 37813TIP3 H284339 5.384 6.644 14.634 -0.0699 0.2660 0.0359 37814TIP3 OH284340 6.669 1.851 12.598 -0.5893 0.1551 -0.7206 37814TIP3 H184341 6.743 1.908 12.577 -1.1569 1.0034 -0.4686 37814TIP3 H284342 6.591 1.904 12.577 -1.1273 -0.5939 -0.6510 37815TIP3 OH284343 0.938 9.994 3.749 0.6153 -0.0941 0.3827 37815TIP3 H184344 0.988 10.072 3.726 -0.3726 0.6336 0.6552 37815TIP3 H284345 0.979 9.962 3.829 0.7982 0.3402 0.4626 37816TIP3 OH284346 2.757 1.634 11.403 -0.8686 0.2370 0.3188 37816TIP3 H184347 2.813 1.603 11.474 -0.6155 -1.2936 -0.5226 37816TIP3 H284348 2.697 1.695 11.445 -1.0874 -1.0519 1.9640 37817TIP3 OH284349 3.676 11.255 2.549 -0.8152 -0.4476 0.3781 37817TIP3 H184350 3.643 11.180 2.499 -0.8843 0.0402 -0.3192 37817TIP3 H284351 3.752 11.221 2.596 -0.2959 -0.7345 -0.6408 37818TIP3 OH284352 5.479 10.191 9.574 -0.7058 -0.3026 -0.1318 37818TIP3 H184353 5.495 10.213 9.666 -3.0079 -1.3567 0.5909 37818TIP3 H284354 5.462 10.097 9.574 -0.4105 -0.3825 -1.7026 37819TIP3 OH284355 6.965 9.280 13.721 0.0987 -0.1987 0.2042 37819TIP3 H184356 6.900 9.259 13.788 -0.1478 -0.5477 -0.1442 37819TIP3 H284357 7.041 9.228 13.745 0.0509 -0.2374 0.2740 37820TIP3 OH284358 6.042 5.991 13.328 -0.1531 -0.0046 -0.4554 37820TIP3 H184359 6.114 6.046 13.357 -0.2022 0.3033 -0.9096 37820TIP3 H284360 6.008 5.951 13.409 0.4095 -0.0204 -0.2228 37821TIP3 OH284361 9.815 10.576 1.094 0.4852 -0.6890 -0.2983 37821TIP3 H184362 9.791 10.650 1.151 -2.5122 0.1207 -2.3491 37821TIP3 H284363 9.890 10.608 1.044 0.1285 0.4358 -0.1521 37822TIP3 OH284364 1.085 1.849 14.087 0.0921 -0.3243 -0.1062 37822TIP3 H184365 1.116 1.861 13.997 -1.1253 2.3282 -0.2371 37822TIP3 H284366 1.006 1.903 14.093 -0.8309 -1.7850 2.0924 37823TIP3 OH284367 0.615 0.706 1.440 0.1865 0.2287 0.6004 37823TIP3 H184368 0.635 0.787 1.487 -1.3311 -0.6517 2.9705 37823TIP3 H284369 0.536 0.727 1.390 0.2017 0.4134 0.6515 37824TIP3 OH284370 5.973 3.208 5.878 0.1279 0.1055 0.0431 37824TIP3 H184371 5.980 3.303 5.873 1.5333 0.0152 0.0093 37824TIP3 H284372 6.058 3.178 5.908 -0.4306 -1.1257 0.4839 37825TIP3 OH284373 8.779 3.418 13.436 -0.1536 0.3518 0.0824 37825TIP3 H184374 8.725 3.423 13.357 0.8420 0.9868 -0.5841 37825TIP3 H284375 8.780 3.508 13.469 0.6364 0.3952 -0.0329 37826TIP3 OH284376 2.712 1.458 5.316 0.2152 0.5995 0.0548 37826TIP3 H184377 2.720 1.534 5.375 0.0127 1.3573 -0.8639 37826TIP3 H284378 2.708 1.496 5.229 -0.4064 -0.4478 -0.3979 37827TIP3 OH284379 4.445 10.208 15.129 0.3365 -0.1061 0.6092 37827TIP3 H184380 4.418 10.129 15.082 0.4023 1.1126 -1.6390 37827TIP3 H284381 4.362 10.247 15.158 0.2120 -0.3435 0.5752 37828TIP3 OH284382 9.992 1.156 13.434 -0.3352 0.5230 0.2633 37828TIP3 H184383 10.019 1.073 13.473 1.4150 1.8779 2.0715 37828TIP3 H284384 10.059 1.174 13.368 -1.2788 0.0489 -0.8638 37829TIP3 OH284385 4.004 0.649 14.303 -0.7269 -0.3742 -0.2564 37829TIP3 H184386 4.100 0.650 14.298 -0.7744 1.6975 -1.7438 37829TIP3 H284387 3.979 0.572 14.252 0.1244 -0.5351 -0.4578 37830TIP3 OH284388 11.227 3.854 0.680 0.1391 -0.4584 0.4314 37830TIP3 H184389 11.314 3.875 0.644 0.6964 0.3396 2.1692 37830TIP3 H284390 11.241 3.773 0.730 0.3431 0.6504 2.2412 37831TIP3 OH284391 9.330 0.806 11.687 -0.1873 0.4413 -0.0541 37831TIP3 H184392 9.257 0.847 11.642 1.1749 0.6699 -2.1950 37831TIP3 H284393 9.391 0.877 11.706 -0.1265 0.1395 0.9616 37832TIP3 OH284394 4.522 11.264 10.818 -0.1791 -0.3935 -0.2043 37832TIP3 H184395 4.508 11.343 10.870 0.3264 0.3493 -1.1788 37832TIP3 H284396 4.437 11.220 10.819 -0.4738 0.1736 0.3188 37833TIP3 OH284397 1.599 9.886 2.081 0.5713 -0.2873 0.4075 37833TIP3 H184398 1.559 9.939 2.011 -0.3246 -1.0148 0.3503 37833TIP3 H284399 1.576 9.932 2.162 -1.0814 -1.0877 0.4353 37834TIP3 OH284400 2.347 2.620 3.801 0.4928 -0.2801 -0.5257 37834TIP3 H184401 2.424 2.615 3.744 0.1034 0.8038 -1.1771 37834TIP3 H284402 2.280 2.569 3.755 0.3326 0.1622 -0.7865 37835TIP3 OH284403 9.559 10.734 3.084 -0.0230 -0.4747 -0.6725 37835TIP3 H184404 9.564 10.639 3.076 -0.8872 -0.4995 -1.0397 37835TIP3 H284405 9.478 10.758 3.039 0.6511 0.5267 -1.4069 37836TIP3 OH284406 6.185 3.691 12.864 0.1797 0.5328 0.5285 37836TIP3 H184407 6.120 3.622 12.877 0.6768 -0.0460 0.0082 37836TIP3 H284408 6.175 3.715 12.772 0.2693 0.8904 0.6108 37837TIP3 OH284409 11.860 8.190 14.208 -0.1928 0.5958 0.4289 37837TIP3 H184410 11.834 8.170 14.119 -1.1603 0.3715 0.7520 37837TIP3 H284411 11.813 8.271 14.230 0.4447 0.9391 0.5592 37838TIP3 OH284412 1.155 6.561 2.642 0.5229 0.0295 0.3537 37838TIP3 H184413 1.133 6.554 2.734 0.1363 1.8196 0.4245 37838TIP3 H284414 1.104 6.492 2.599 1.4545 -1.4639 1.5637 37839TIP3 OH284415 4.888 10.650 2.948 0.5966 0.0365 -0.1737 37839TIP3 H184416 4.901 10.719 3.013 0.5813 -2.0413 2.1674 37839TIP3 H284417 4.970 10.601 2.949 -0.8281 -2.5583 1.5659 37840TIP3 OH284418 11.764 3.881 0.753 -0.5212 -0.0757 0.3451 37840TIP3 H184419 11.808 3.818 0.696 0.5651 0.5270 0.4737 37840TIP3 H284420 11.801 3.966 0.727 -0.3515 0.2561 1.6207 37841TIP3 OH284421 9.485 1.063 4.679 0.3824 -0.0608 0.5589 37841TIP3 H184422 9.405 1.029 4.720 -0.0940 -0.0538 -0.3396 37841TIP3 H284423 9.552 1.053 4.746 -0.5167 0.5989 1.6097 37842TIP3 OH284424 10.892 3.604 13.192 0.4807 0.0085 -0.6554 37842TIP3 H184425 10.955 3.534 13.208 0.1554 -0.0904 0.3092 37842TIP3 H284426 10.806 3.562 13.199 0.2378 0.6725 1.1807 37843TIP3 OH284427 9.257 0.600 2.445 -0.0572 0.2831 0.1869 37843TIP3 H184428 9.213 0.554 2.374 -2.5883 -0.4723 2.0758 37843TIP3 H284429 9.186 0.641 2.495 1.8228 3.1951 0.7127 37844TIP3 OH284430 2.039 8.168 4.011 -0.5737 -0.1195 0.7834 37844TIP3 H184431 2.046 8.260 4.037 -0.2729 0.0791 0.0127 37844TIP3 H284432 2.100 8.122 4.070 -0.5966 0.1948 1.0551 37845TIP3 OH284433 11.970 9.409 12.890 0.6444 -0.4255 -0.4533 37845TIP3 H184434 11.997 9.369 12.973 0.1387 0.6272 0.2380 37845TIP3 H284435 12.036 9.476 12.873 -0.5366 0.9874 0.3544 37846TIP3 OH284436 5.835 2.119 4.299 0.0522 0.0852 0.4691 37846TIP3 H184437 5.817 2.181 4.369 0.1301 -0.0078 0.5711 37846TIP3 H284438 5.751 2.075 4.284 0.5020 -1.3217 1.8849 37847TIP3 OH284439 1.677 9.328 1.096 0.6022 0.0494 -0.2480 37847TIP3 H184440 1.758 9.364 1.060 0.3372 3.6689 2.3143 37847TIP3 H284441 1.706 9.273 1.169 0.7608 0.2717 -0.1445 37848TIP3 OH284442 9.473 10.879 12.447 0.4661 -0.0905 -0.5050 37848TIP3 H184443 9.493 10.788 12.424 0.6773 -0.0376 -0.5317 37848TIP3 H284444 9.462 10.878 12.542 1.0913 -0.0314 -0.4266 37849TIP3 OH284445 2.867 3.946 10.426 0.0431 0.0443 0.9126 37849TIP3 H184446 2.787 3.997 10.437 -1.4342 -0.6122 -4.0782 37849TIP3 H284447 2.839 3.870 10.375 3.7192 -0.6535 -0.3505 37850TIP3 OH284448 2.615 4.979 13.721 0.4735 -0.9716 0.4819 37850TIP3 H184449 2.619 4.884 13.724 -0.1268 -0.9715 2.0213 37850TIP3 H284450 2.698 5.006 13.681 1.1228 -2.0860 1.0526 37851TIP3 OH284451 1.381 5.286 13.935 -0.5561 0.1391 0.1274 37851TIP3 H184452 1.441 5.350 13.898 0.1901 0.4559 1.7705 37851TIP3 H284453 1.356 5.323 14.020 -2.6384 -0.2641 -0.2544 37852TIP3 OH284454 8.019 1.369 0.823 -0.5330 -0.1987 0.0950 37852TIP3 H184455 7.969 1.338 0.748 -1.5273 -1.0271 1.0536 37852TIP3 H284456 8.030 1.462 0.809 -0.0037 -0.4739 -1.4592 37853TIP3 OH284457 4.046 6.884 4.054 0.2940 0.3893 -0.1452 37853TIP3 H184458 4.091 6.883 3.970 -0.8617 0.2234 -0.7809 37853TIP3 H284459 4.003 6.970 4.057 -1.2963 -0.3539 -0.6356 37854TIP3 OH284460 0.882 5.897 14.731 0.2139 -0.1774 -0.0933 37854TIP3 H184461 0.953 5.840 14.760 -0.0723 -1.3761 -1.6044 37854TIP3 H284462 0.838 5.847 14.662 -0.9652 1.2943 -0.4631 37855TIP3 OH284463 9.267 0.139 11.755 -0.8345 -0.2455 -0.1662 37855TIP3 H184464 9.211 0.142 11.832 0.0715 0.3713 0.4975 37855TIP3 H284465 9.216 0.093 11.689 -2.1682 0.4470 0.3597 37856TIP3 OH284466 5.708 4.191 3.593 0.2540 -0.3632 -0.0106 37856TIP3 H184467 5.697 4.202 3.499 2.0348 -0.1929 -0.2281 37856TIP3 H284468 5.664 4.108 3.613 -0.2348 -0.3443 -0.9562 37857TIP3 OH284469 6.360 9.974 2.928 0.1746 -0.1624 0.0787 37857TIP3 H184470 6.446 9.959 2.969 0.1830 -1.6452 -0.4022 37857TIP3 H284471 6.297 9.942 2.992 0.0365 0.0041 0.0261 37858TIP3 OH284472 8.895 11.552 13.106 -0.8386 0.2567 0.4066 37858TIP3 H184473 8.810 11.535 13.146 -2.3568 -0.4312 -2.8027 37858TIP3 H284474 8.916 11.642 13.133 -3.5532 1.1730 -0.1840 37859TIP3 OH284475 6.937 5.345 1.396 0.3983 -0.2123 0.8236 37859TIP3 H184476 6.866 5.345 1.461 -2.9116 -0.1647 -2.4472 37859TIP3 H284477 6.924 5.427 1.347 1.8657 -0.8630 -0.7427 37860TIP3 OH284478 6.451 1.620 13.751 0.0710 0.1831 -0.2858 37860TIP3 H184479 6.518 1.582 13.808 -1.0493 0.2586 1.1467 37860TIP3 H284480 6.450 1.565 13.674 1.6312 0.0598 -0.2497 37861TIP3 OH284481 9.918 4.477 14.022 0.5550 -0.1230 -0.2582 37861TIP3 H184482 9.853 4.518 14.079 1.1321 -1.5980 1.5348 37861TIP3 H284483 10.000 4.522 14.042 0.6402 -0.2062 -0.4149 37862TIP3 OH284484 5.620 4.509 1.987 -0.0305 -0.4478 -0.4154 37862TIP3 H184485 5.649 4.539 2.073 -2.2075 1.0165 -0.1141 37862TIP3 H284486 5.590 4.419 2.002 -2.2297 0.4233 0.8863 37863TIP3 OH284487 2.011 4.098 15.428 -0.2907 -0.2187 0.7648 37863TIP3 H184488 2.106 4.107 15.432 -0.3911 0.5053 1.9387 37863TIP3 H284489 1.997 4.016 15.381 0.9056 -0.1780 0.2979 37864TIP3 OH284490 3.322 11.738 12.298 0.1422 -0.5562 -0.2746 37864TIP3 H184491 3.307 11.831 12.284 0.3548 -0.5114 -0.2129 37864TIP3 H284492 3.260 11.694 12.240 1.4104 -0.3781 -1.8301 37865TIP3 OH284493 10.660 11.223 4.161 -0.1169 -0.4190 -0.2554 37865TIP3 H184494 10.747 11.186 4.172 -0.2028 -0.5597 -0.0585 37865TIP3 H284495 10.634 11.199 4.072 -0.8197 -2.1974 0.3846 37866TIP3 OH284496 5.576 1.546 15.031 -0.3118 -0.3953 -0.3976 37866TIP3 H184497 5.633 1.622 15.026 0.1355 -0.6088 0.9424 37866TIP3 H284498 5.487 1.581 15.024 -0.1188 0.2891 0.4116 37867TIP3 OH284499 9.071 6.182 13.616 0.6077 -0.0643 -0.5241 37867TIP3 H184500 9.000 6.214 13.673 0.5334 -1.1018 -0.0077 37867TIP3 H284501 9.031 6.176 13.529 0.4054 0.4907 -0.4757 37868TIP3 OH284502 2.974 8.803 14.576 -0.2787 0.1812 -0.0515 37868TIP3 H184503 2.939 8.731 14.523 0.1394 -0.8715 1.0662 37868TIP3 H284504 2.927 8.881 14.545 -1.2990 -0.6917 -0.7563 37869TIP3 OH284505 5.370 4.304 5.369 0.3394 -0.3043 -0.5815 37869TIP3 H184506 5.379 4.219 5.413 2.5320 0.4140 0.5308 37869TIP3 H284507 5.446 4.310 5.312 -0.1172 0.6630 -1.1163 37870TIP3 OH284508 0.989 10.279 0.958 -0.2517 0.3271 -0.2469 37870TIP3 H184509 1.079 10.298 0.985 -0.3644 2.2675 -1.0735 37870TIP3 H284510 0.998 10.231 0.876 0.0685 1.6368 -1.0094 37871TIP3 OH284511 7.103 3.505 0.939 -0.2017 0.4931 -0.2359 37871TIP3 H184512 7.115 3.416 0.907 1.0284 0.4199 0.3809 37871TIP3 H284513 7.076 3.495 1.030 1.6878 0.7315 0.3939 37872TIP3 OH284514 11.976 8.409 1.988 -0.0360 -0.5354 -0.1887 37872TIP3 H184515 11.973 8.473 2.059 -1.0057 1.1687 -1.6718 37872TIP3 H284516 11.933 8.331 2.024 -0.8752 0.4233 0.9668 37873TIP3 OH284517 0.069 11.394 13.126 -0.3011 -0.2043 -0.0060 37873TIP3 H184518 0.081 11.447 13.048 -0.0793 -0.6261 -0.2636 37873TIP3 H284519 0.158 11.366 13.150 -0.2899 0.4836 0.7972 37874TIP3 OH284520 5.955 6.088 4.482 0.4784 0.0562 -0.1691 37874TIP3 H184521 6.011 6.024 4.526 -0.4495 -0.7724 -0.1693 37874TIP3 H284522 5.874 6.041 4.463 1.1166 0.0246 -3.5873 37875TIP3 OH284523 11.089 11.525 4.756 -0.7078 -0.2457 0.0390 37875TIP3 H184524 11.183 11.525 4.738 -0.7351 -0.7110 -0.1133 37875TIP3 H284525 11.068 11.617 4.776 -0.6071 0.2295 -1.8721 37876TIP3 OH284526 6.847 4.682 11.857 -0.1397 -0.4112 -0.0301 37876TIP3 H184527 6.824 4.596 11.893 0.9168 0.3729 2.7800 37876TIP3 H284528 6.941 4.689 11.869 -0.0260 0.6857 -1.3576 37877TIP3 OH284529 1.980 3.210 5.954 0.1143 0.2024 0.2914 37877TIP3 H184530 2.013 3.123 5.977 0.4723 -0.0874 -1.1954 37877TIP3 H284531 2.059 3.264 5.948 -0.0950 0.5986 1.0853 37878TIP3 OH284532 2.463 10.434 11.811 -0.2642 0.0088 -0.3987 37878TIP3 H184533 2.486 10.365 11.873 -1.0015 0.4408 0.3630 37878TIP3 H284534 2.492 10.515 11.853 1.7052 0.1279 -1.7925 37879TIP3 OH284535 3.730 3.051 10.739 0.0082 -0.0154 -0.1070 37879TIP3 H184536 3.776 2.974 10.771 0.0033 -0.1875 -0.5116 37879TIP3 H284537 3.653 3.016 10.694 -0.5871 0.2724 0.6705 37880TIP3 OH284538 8.029 4.191 5.332 0.2146 0.1008 -0.2879 37880TIP3 H184539 8.077 4.114 5.362 0.5932 -0.9245 -3.2197 37880TIP3 H284540 7.938 4.162 5.329 0.2815 -0.0671 -0.8316 37881TIP3 OH284541 4.164 10.326 13.132 -0.0085 0.6534 0.2544 37881TIP3 H184542 4.251 10.301 13.102 -0.1304 -1.3623 1.4068 37881TIP3 H284543 4.155 10.285 13.218 -1.7165 1.6777 0.6165 37882TIP3 OH284544 11.262 9.850 3.010 -0.7279 -0.1279 0.0631 37882TIP3 H184545 11.322 9.775 3.002 1.3985 1.4097 0.5994 37882TIP3 H284546 11.181 9.812 3.044 -0.0930 -2.3210 -0.6757 37883TIP3 OH284547 11.374 8.233 14.846 0.3386 0.0068 -0.1016 37883TIP3 H184548 11.334 8.174 14.782 -0.2560 0.0842 0.1973 37883TIP3 H284549 11.420 8.299 14.793 2.4479 -1.6362 -0.4748 37884TIP3 OH284550 12.011 2.456 5.916 -0.3557 0.3455 -0.0583 37884TIP3 H184551 11.935 2.400 5.935 -1.5156 2.0011 0.3857 37884TIP3 H284552 12.051 2.472 6.002 0.3457 -0.2667 -0.2557 37885TIP3 OH284553 7.644 4.793 3.807 -0.1873 -0.0734 -0.0569 37885TIP3 H184554 7.728 4.771 3.766 0.4123 1.7148 0.1182 37885TIP3 H284555 7.663 4.872 3.859 -1.6902 -0.3662 1.0092 37886TIP3 OH284556 7.146 5.362 13.266 -0.4484 0.1402 0.8509 37886TIP3 H184557 7.235 5.370 13.233 -0.4995 1.3359 0.9260 37886TIP3 H284558 7.091 5.364 13.188 -0.3837 -1.4348 0.7512 37887TIP3 OH284559 7.218 4.660 3.471 0.0997 0.4934 -0.2077 37887TIP3 H184560 7.143 4.621 3.515 0.3995 0.7231 0.5232 37887TIP3 H284561 7.183 4.696 3.390 -0.3799 -0.3207 -0.3686 37888TIP3 OH284562 10.922 12.021 13.625 0.4176 0.7679 -0.3686 37888TIP3 H184563 11.017 12.017 13.609 0.3237 -1.4849 -0.6997 37888TIP3 H284564 10.914 12.011 13.720 0.4981 0.6677 -0.3723 37889TIP3 OH284565 6.157 0.629 8.614 0.4541 0.2427 -0.7082 37889TIP3 H184566 6.192 0.614 8.526 -2.3095 -3.8775 -1.3887 37889TIP3 H284567 6.229 0.609 8.673 1.1647 -1.4686 -2.0653 37890TIP3 OH284568 2.152 11.747 5.011 0.4493 0.2037 0.3139 37890TIP3 H184569 2.084 11.694 5.052 0.8616 -0.6999 -0.1403 37890TIP3 H284570 2.223 11.685 4.993 0.1294 0.4720 -2.1511 37891TIP3 OH284571 6.221 7.579 14.304 -0.0242 0.4090 -0.1793 37891TIP3 H184572 6.159 7.552 14.371 -0.8136 -0.2081 -1.1274 37891TIP3 H284573 6.307 7.556 14.340 -0.6168 -3.6097 -0.9335 37892TIP3 OH284574 7.404 4.242 1.706 0.7625 0.8238 0.1779 37892TIP3 H184575 7.371 4.284 1.785 0.1619 0.4767 0.1139 37892TIP3 H284576 7.399 4.310 1.639 -1.0380 0.4230 -0.1354 37893TIP3 OH284577 0.982 7.910 0.709 -0.0195 0.4454 -0.0401 37893TIP3 H184578 0.895 7.899 0.747 -0.0617 -0.8867 -0.4718 37893TIP3 H284579 0.968 7.915 0.615 0.3453 0.6039 -0.0907 37894TIP3 OH284580 11.333 5.122 12.796 0.1313 0.1277 0.2429 37894TIP3 H184581 11.263 5.062 12.769 -0.2501 1.2740 -1.5006 37894TIP3 H284582 11.287 5.195 12.836 0.4079 0.3564 0.1459 37895TIP3 OH284583 6.022 5.661 0.277 -0.2655 -0.1714 0.2563 37895TIP3 H184584 6.063 5.579 0.248 -1.3384 -0.7845 0.4007 37895TIP3 H284585 6.083 5.696 0.342 0.7549 -0.2685 -0.6173 37896TIP3 OH284586 9.074 0.315 14.020 0.7142 -0.6581 -0.0966 37896TIP3 H184587 8.979 0.311 14.034 0.9674 -2.5570 1.5495 37896TIP3 H284588 9.110 0.256 14.086 3.0572 -0.0618 -0.7626 37897TIP3 OH284589 1.893 7.266 13.996 0.1849 -0.0075 0.0118 37897TIP3 H184590 1.817 7.219 14.031 -0.6563 1.5335 0.3329 37897TIP3 H284591 1.855 7.331 13.936 1.1595 1.4055 0.8783 37898TIP3 OH284592 4.912 6.461 10.690 -0.1311 -0.5984 0.2455 37898TIP3 H184593 4.827 6.482 10.652 1.5082 2.7841 -2.0743 37898TIP3 H284594 4.906 6.492 10.781 -0.4755 2.7205 -0.7956 37899TIP3 OH284595 5.023 8.789 14.180 -0.3110 0.3385 -0.3287 37899TIP3 H184596 5.065 8.872 14.160 -1.0389 0.3515 -1.9610 37899TIP3 H284597 5.047 8.732 14.106 -1.9466 -0.0755 -0.5747 37900TIP3 OH284598 2.817 11.111 3.725 0.0726 0.3847 -0.0267 37900TIP3 H184599 2.741 11.111 3.666 -0.0723 -0.8295 0.1177 37900TIP3 H284600 2.893 11.110 3.667 -0.0702 -1.0840 -0.2412 37901TIP3 OH284601 5.859 1.709 3.604 -0.1244 -0.1274 -0.3590 37901TIP3 H184602 5.857 1.617 3.578 -1.3264 0.4738 -2.5881 37901TIP3 H284603 5.774 1.744 3.577 -0.0310 1.4767 1.2128 37902TIP3 OH284604 4.143 3.090 5.483 0.2009 -0.0131 -0.3998 37902TIP3 H184605 4.060 3.064 5.444 0.1535 -1.0726 0.3777 37902TIP3 H284606 4.127 3.177 5.519 -0.5518 -0.1983 -0.2874 37903TIP3 OH284607 1.762 5.969 14.982 0.3922 0.3680 0.5027 37903TIP3 H184608 1.672 5.991 14.955 0.5572 0.1197 -0.2625 37903TIP3 H284609 1.806 6.054 14.989 -0.0373 0.5319 1.4105 37904TIP3 OH284610 5.357 7.511 14.581 -0.4594 0.2242 0.6419 37904TIP3 H184611 5.263 7.497 14.594 -0.8058 1.4243 -0.3816 37904TIP3 H284612 5.398 7.434 14.620 -1.8754 -0.4646 0.8456 37905TIP3 OH284613 8.047 0.562 0.996 -0.0235 -0.1108 -0.2406 37905TIP3 H184614 8.115 0.611 0.950 -1.7666 1.0639 -1.7475 37905TIP3 H284615 8.088 0.533 1.077 1.7162 2.1033 -0.2406 37906TIP3 OH284616 6.664 12.099 12.695 0.2692 0.2144 0.0096 37906TIP3 H184617 6.623 0.015 12.772 0.5995 0.6145 -0.0159 37906TIP3 H284618 6.685 0.050 12.638 0.8692 0.0047 -0.0553 37907TIP3 OH284619 5.664 10.084 15.320 0.3292 -0.0619 0.1070 37907TIP3 H184620 5.690 10.077 15.411 -0.2876 -0.6766 0.2388 37907TIP3 H284621 5.713 10.160 15.287 0.3254 0.3419 1.0202 37908TIP3 OH284622 6.724 3.704 15.014 -0.1444 0.1254 0.1457 37908TIP3 H184623 6.636 3.667 15.015 -0.1858 0.1461 -1.1461 37908TIP3 H284624 6.719 3.778 14.953 1.0870 -0.7839 -1.1295 37909TIP3 OH284625 9.626 9.260 1.809 -0.2404 0.4194 -0.0644 37909TIP3 H184626 9.674 9.286 1.887 1.1238 0.2369 -0.8074 37909TIP3 H284627 9.534 9.269 1.832 0.1456 2.8419 0.7139 37910TIP3 OH284628 4.832 4.315 12.584 -0.2240 -0.4051 -0.1022 37910TIP3 H184629 4.741 4.335 12.560 0.1055 0.5516 -0.6167 37910TIP3 H284630 4.834 4.321 12.680 -0.3906 1.0653 -0.1670 37911TIP3 OH284631 5.454 0.953 12.541 0.0468 0.2508 -0.5231 37911TIP3 H184632 5.451 0.995 12.455 -0.2768 2.0201 0.3218 37911TIP3 H284633 5.388 0.998 12.593 -0.4144 -1.4091 0.4167 37912TIP3 OH284634 5.795 5.577 0.505 0.6337 0.0121 0.8053 37912TIP3 H184635 5.872 5.522 0.516 0.5770 -0.3088 -0.2413 37912TIP3 H284636 5.828 5.667 0.513 1.3897 -0.0697 -0.9439 37913TIP3 OH284637 4.084 9.810 10.878 0.1286 -0.5494 0.5206 37913TIP3 H184638 4.005 9.857 10.905 1.1705 1.4489 0.3202 37913TIP3 H284639 4.078 9.804 10.783 1.3855 2.0984 0.1608 37914TIP3 OH284640 8.859 11.751 5.248 -0.2281 -0.5346 -0.1720 37914TIP3 H184641 8.907 11.821 5.291 2.3287 -1.6688 -1.0286 37914TIP3 H284642 8.845 11.685 5.316 0.8412 -0.8571 -0.2437 37915TIP3 OH284643 0.184 2.551 2.325 -0.0633 -0.5030 -0.4471 37915TIP3 H184644 0.160 2.591 2.242 1.4848 -0.8065 -1.0618 37915TIP3 H284645 0.257 2.604 2.357 0.6479 -1.5683 -0.2558 37916TIP3 OH284646 0.160 11.572 2.518 -0.2996 -0.0506 -0.2996 37916TIP3 H184647 0.231 11.586 2.455 -0.0140 -1.9837 -0.4576 37916TIP3 H284648 0.080 11.582 2.467 -0.1156 0.4288 -0.4992 37917TIP3 OH284649 7.057 1.458 10.257 -0.5408 0.3911 -0.1858 37917TIP3 H184650 6.973 1.442 10.214 -0.8767 0.0112 0.5957 37917TIP3 H284651 7.048 1.417 10.343 0.5201 0.1685 -0.1709 37918TIP3 OH284652 0.610 7.573 4.118 0.1030 0.1170 0.5187 37918TIP3 H184653 0.639 7.508 4.182 -0.1721 -0.5117 0.0177 37918TIP3 H284654 0.572 7.521 4.047 1.4654 0.7177 -0.7185 37919TIP3 OH284655 1.525 9.667 13.663 -0.2596 -0.0018 -0.0334 37919TIP3 H184656 1.591 9.616 13.711 -1.4660 -0.3841 1.2821 37919TIP3 H284657 1.517 9.623 13.578 1.2262 0.1043 -0.2537 37920TIP3 OH284658 4.166 11.575 1.583 0.4556 0.1034 -0.2754 37920TIP3 H184659 4.201 11.657 1.617 1.7034 -0.7018 0.4634 37920TIP3 H284660 4.082 11.565 1.628 0.0357 1.2159 -0.7713 37921TIP3 OH284661 9.852 1.835 0.159 -0.2060 0.0924 -0.2237 37921TIP3 H184662 9.836 1.896 0.088 1.3940 -1.3046 -1.8777 37921TIP3 H284663 9.783 1.769 0.150 -0.9628 0.7438 0.5663 37922TIP3 OH284664 0.053 0.168 3.549 0.1043 -0.2995 0.1749 37922TIP3 H184665 0.035 0.223 3.472 -1.4631 0.2379 0.9017 37922TIP3 H284666 0.142 0.192 3.575 -0.1087 1.0163 -0.2491 37923TIP3 OH284667 4.471 1.120 14.964 -0.9092 -0.0609 0.6345 37923TIP3 H184668 4.399 1.183 14.974 -0.6769 0.3345 -0.0458 37923TIP3 H284669 4.428 1.035 14.961 -1.6681 0.3047 -2.2396 37924TIP3 OH284670 3.467 2.460 0.378 -0.4918 -0.2333 -0.1854 37924TIP3 H184671 3.479 2.368 0.353 -1.0490 -0.1404 -0.8158 37924TIP3 H284672 3.530 2.507 0.324 -0.7563 -0.1675 -0.4383 37925TIP3 OH284673 7.582 2.677 13.691 -0.3112 -0.5723 0.1531 37925TIP3 H184674 7.488 2.674 13.710 0.0555 0.4783 2.3818 37925TIP3 H284675 7.624 2.685 13.776 2.0502 -4.2084 -0.4592 37926TIP3 OH284676 11.512 4.604 15.417 -0.1509 -0.2450 0.0747 37926TIP3 H184677 11.503 4.509 15.412 -0.3384 -0.1985 -0.7854 37926TIP3 H284678 11.449 4.636 15.352 0.8883 0.4091 -0.6390 37927TIP3 OH284679 2.205 8.017 10.699 0.0931 -0.1857 0.1253 37927TIP3 H184680 2.168 7.932 10.724 0.5960 -0.1187 1.1865 37927TIP3 H284681 2.197 8.020 10.604 -1.9250 -0.4781 0.2501 37928TIP3 OH284682 3.376 7.358 14.422 0.3981 0.3650 -0.0318 37928TIP3 H184683 3.341 7.386 14.507 -1.0430 -1.9152 0.2096 37928TIP3 H284684 3.419 7.275 14.440 -0.5015 -0.4799 -1.6060 37929TIP3 OH284685 7.564 9.691 0.577 0.1404 0.1345 0.3714 37929TIP3 H184686 7.618 9.729 0.647 1.4220 -0.7435 -0.1108 37929TIP3 H284687 7.577 9.597 0.585 -1.6207 -0.1361 0.4484 37930TIP3 OH284688 3.777 2.244 2.647 -0.6151 -0.2826 0.1506 37930TIP3 H184689 3.854 2.296 2.622 1.4090 -3.0193 0.2005 37930TIP3 H284690 3.767 2.180 2.576 -1.4868 -1.3213 1.1646 37931TIP3 OH284691 7.174 1.185 2.977 -0.1620 0.1347 0.0086 37931TIP3 H184692 7.147 1.163 3.067 -1.5569 1.6752 0.0085 37931TIP3 H284693 7.092 1.201 2.931 0.5135 -1.0030 -1.6877 37932TIP3 OH284694 1.491 9.660 2.250 -0.1436 0.9351 0.0948 37932TIP3 H184695 1.469 9.688 2.339 0.9636 2.1980 0.0066 37932TIP3 H284696 1.515 9.741 2.205 -2.4529 0.6048 -1.9202 37933TIP3 OH284697 10.589 4.362 14.474 0.2879 0.5198 -0.0621 37933TIP3 H184698 10.522 4.422 14.506 0.5567 0.0210 1.5023 37933TIP3 H284699 10.644 4.416 14.417 -0.4579 1.3358 -0.0302 37934TIP3 OH284700 7.468 0.871 13.740 -0.4775 -0.4480 0.2009 37934TIP3 H184701 7.492 0.946 13.685 -0.2519 -0.1562 0.6881 37934TIP3 H284702 7.443 0.911 13.823 1.4346 -1.0131 1.1002 37935TIP3 OH284703 3.136 6.780 12.817 -0.0326 0.2020 -0.1813 37935TIP3 H184704 3.164 6.763 12.907 0.6454 0.2828 -0.3721 37935TIP3 H284705 3.057 6.727 12.807 -1.4954 1.9920 1.2023 37936TIP3 OH284706 10.425 5.930 15.425 -0.2578 -0.1896 0.6865 37936TIP3 H184707 10.512 5.890 15.423 -0.3453 -0.3715 0.5668 37936TIP3 H284708 10.415 5.960 0.055 -0.3711 -0.8261 0.8852 37937TIP3 OH284709 7.088 4.518 1.359 -0.1918 0.7611 0.9925 37937TIP3 H184710 7.136 4.484 1.284 0.8016 2.1040 0.9797 37937TIP3 H284711 6.996 4.500 1.339 0.0762 0.8758 -0.4259 37938TIP3 OH284712 2.585 10.156 10.195 0.2621 0.7647 -0.0903 37938TIP3 H184713 2.625 10.172 10.110 0.6553 0.5526 0.0551 37938TIP3 H284714 2.580 10.242 10.236 0.4978 0.8038 -0.1422 37939TIP3 OH284715 4.100 7.369 11.122 0.1134 0.2139 -0.0802 37939TIP3 H184716 4.048 7.442 11.156 -0.2204 0.3001 -0.7592 37939TIP3 H284717 4.183 7.408 11.095 0.4080 0.1341 0.6788 37940TIP3 OH284718 4.079 4.784 15.284 -0.2596 1.5406 -0.2170 37940TIP3 H184719 4.120 4.801 15.368 -1.5194 1.6099 0.4111 37940TIP3 H284720 4.152 4.776 15.222 0.7439 0.4716 1.0511 37941TIP3 OH284721 10.987 9.984 2.865 -0.3606 -0.0292 0.6082 37941TIP3 H184722 10.945 10.009 2.947 2.4645 0.8814 1.9309 37941TIP3 H284723 11.037 10.061 2.839 -0.4449 -0.6189 -1.4992 37942TIP3 OH284724 0.322 4.680 2.589 -0.1946 -0.2393 -0.0156 37942TIP3 H184725 0.386 4.750 2.595 0.3451 -0.7561 0.4253 37942TIP3 H284726 0.316 4.646 2.679 -0.9371 -0.3230 -0.0940 37943TIP3 OH284727 8.911 6.811 0.650 0.2161 -0.1501 0.6594 37943TIP3 H184728 8.870 6.874 0.590 1.2267 -1.1980 -1.2249 37943TIP3 H284729 8.978 6.861 0.696 -0.8736 0.7737 1.3005 37944TIP3 OH284730 5.045 11.347 11.402 0.2646 -0.0572 -0.8391 37944TIP3 H184731 5.070 11.295 11.326 0.1166 -0.2695 -0.7428 37944TIP3 H284732 4.960 11.385 11.379 0.2401 -0.0866 -0.7961 37945TIP3 OH284733 5.291 4.978 13.137 -0.2498 -0.4607 0.1759 37945TIP3 H184734 5.374 4.993 13.092 0.6133 -1.3414 1.4457 37945TIP3 H284735 5.267 5.064 13.173 -1.1781 0.3817 -2.2182 37946TIP3 OH284736 10.461 9.386 11.293 -0.4608 -0.0213 -0.1241 37946TIP3 H184737 10.555 9.367 11.293 -0.9425 -2.7007 0.0994 37946TIP3 H284738 10.449 9.447 11.220 1.4611 0.6297 0.0354 37947TIP3 OH284739 3.091 0.572 4.269 -0.2496 0.7141 0.3945 37947TIP3 H184740 3.043 0.493 4.248 0.0904 0.3919 0.8048 37947TIP3 H284741 3.050 0.605 4.349 1.1922 -0.4409 1.6759 37948TIP3 OH284742 10.803 11.546 11.137 -0.4214 0.3640 -0.1671 37948TIP3 H184743 10.840 11.476 11.084 0.5667 -1.1736 2.3579 37948TIP3 H284744 10.710 11.524 11.146 -0.0419 -0.9061 0.9231 37949TIP3 OH284745 2.607 6.204 15.189 -0.5327 -0.7042 0.2619 37949TIP3 H184746 2.650 6.170 15.111 1.7049 -0.0793 1.1389 37949TIP3 H284747 2.638 6.294 15.196 -2.7126 0.0787 0.5155 37950TIP3 OH284748 10.747 3.825 5.483 -0.0981 -0.0842 -0.3290 37950TIP3 H184749 10.833 3.847 5.449 0.0529 1.3287 0.8771 37950TIP3 H284750 10.759 3.820 5.578 -1.2106 -0.4919 -0.1920 37951TIP3 OH284751 8.810 7.091 14.941 0.0544 -0.7503 -0.1155 37951TIP3 H184752 8.763 7.079 15.024 -0.2247 -0.3721 -0.2157 37951TIP3 H284753 8.845 7.180 14.946 -0.2088 -0.6219 -0.5248 37952TIP3 OH284754 10.747 6.716 11.703 -0.4895 -0.4880 -0.0257 37952TIP3 H184755 10.786 6.642 11.750 -1.1190 -1.5703 -1.1414 37952TIP3 H284756 10.726 6.780 11.772 -0.1076 -1.4152 0.9849 37953TIP3 OH284757 4.284 11.238 15.209 0.1367 -0.0027 -0.3378 37953TIP3 H184758 4.283 11.334 15.217 1.5970 0.0422 -0.4698 37953TIP3 H284759 4.364 11.219 15.160 -0.1305 -1.2974 -0.2943 37954TIP3 OH284760 4.194 11.098 13.866 -0.1143 -0.3543 -0.3200 37954TIP3 H184761 4.146 11.069 13.943 -0.0104 -0.3993 -0.2724 37954TIP3 H284762 4.156 11.047 13.794 -0.6874 0.1882 -0.4107 37955TIP3 OH284763 7.946 6.154 12.616 0.5663 0.3475 -0.3363 37955TIP3 H184764 8.015 6.136 12.680 0.9646 -1.2531 -1.1634 37955TIP3 H284765 7.993 6.192 12.541 0.4091 0.2015 -0.5096 37956TIP3 OH284766 11.126 10.980 15.128 -0.2420 0.7289 -0.2935 37956TIP3 H184767 11.158 11.007 15.042 -1.4797 -0.2130 -1.0820 37956TIP3 H284768 11.191 11.014 15.189 -0.0244 2.5829 -1.4712 37957TIP3 OH284769 11.319 0.387 11.625 0.1624 -0.6290 -0.1106 37957TIP3 H184770 11.291 0.363 11.713 -0.7328 0.0404 -0.1893 37957TIP3 H284771 11.386 0.323 11.602 -0.6864 -1.7632 0.4636 37958TIP3 OH284772 7.758 3.773 4.887 -0.3727 -1.3121 -0.0349 37958TIP3 H184773 7.666 3.750 4.869 -0.8164 -0.1447 0.6282 37958TIP3 H284774 7.782 3.720 4.963 -0.3019 -2.0606 -0.5733 37959TIP3 OH284775 9.629 7.300 13.574 0.1163 0.0095 -0.6245 37959TIP3 H184776 9.567 7.285 13.503 1.1822 -3.2169 -1.0347 37959TIP3 H284777 9.582 7.273 13.653 0.1136 0.0740 -0.6048 37960TIP3 OH284778 11.037 4.082 14.310 0.3608 0.1878 0.5801 37960TIP3 H184779 10.966 4.022 14.332 -1.5877 1.3913 -1.9006 37960TIP3 H284780 11.057 4.128 14.392 -0.6520 -1.2138 1.6614 37961TIP3 OH284781 3.254 4.981 13.895 -0.0214 -0.0709 0.1886 37961TIP3 H184782 3.228 4.890 13.882 -0.7385 0.2665 -0.8331 37961TIP3 H284783 3.210 5.029 13.825 0.8526 0.9750 0.3299 37962TIP3 OH284784 1.848 3.046 13.029 0.2707 0.3305 -0.0403 37962TIP3 H184785 1.797 2.996 12.964 2.2260 0.4552 -1.7676 37962TIP3 H284786 1.902 2.981 13.073 -0.2115 0.4067 0.6837 37963TIP3 OH284787 11.020 10.146 13.840 -0.0883 -0.2657 -0.4920 37963TIP3 H184788 11.013 10.051 13.838 -0.4169 -0.2477 -0.2658 37963TIP3 H284789 10.963 10.173 13.911 -1.5689 0.2240 -1.8081 37964TIP3 OH284790 7.304 8.806 5.427 -0.3081 -0.3632 0.2786 37964TIP3 H184791 7.319 8.896 5.398 -0.7881 -0.6455 -0.8746 37964TIP3 H284792 7.382 8.784 5.478 -0.4031 0.8593 0.9706 37965TIP3 OH284793 10.061 6.917 4.209 -0.0312 0.0275 -0.6953 37965TIP3 H184794 10.020 6.920 4.122 0.9116 0.3305 -1.1464 37965TIP3 H284795 10.151 6.892 4.192 0.1062 -0.1434 0.2329 37966TIP3 OH284796 10.249 5.903 1.525 0.4190 -0.1231 0.1766 37966TIP3 H184797 10.242 5.901 1.429 0.2237 -1.8842 0.1811 37966TIP3 H284798 10.176 5.958 1.553 0.1945 0.0329 -0.6684 37967TIP3 OH284799 7.005 4.458 11.142 -0.6311 -0.0325 0.7176 37967TIP3 H184800 7.036 4.501 11.222 1.7413 1.8094 -1.0539 37967TIP3 H284801 6.992 4.367 11.167 0.0018 0.4769 3.1834 37968TIP3 OH284802 4.750 5.916 0.688 -0.1624 -0.8574 -0.2889 37968TIP3 H184803 4.748 5.873 0.603 0.2350 0.9818 -1.2802 37968TIP3 H284804 4.843 5.927 0.708 -0.2499 -1.5927 0.5591 37969TIP3 OH284805 7.040 1.800 12.839 0.6015 0.6173 -0.1778 37969TIP3 H184806 7.064 1.842 12.756 1.7364 0.1152 -0.1259 37969TIP3 H284807 6.995 1.868 12.888 -0.9410 0.6473 -1.5667 37970TIP3 OH284808 7.161 5.207 14.140 -0.0596 0.5667 0.0914 37970TIP3 H184809 7.118 5.190 14.056 -1.0551 0.9390 0.5002 37970TIP3 H284810 7.227 5.138 14.148 -1.3048 -0.7067 -0.0995 37971TIP3 OH284811 6.492 3.119 10.607 -0.3101 -0.1394 -0.5746 37971TIP3 H184812 6.422 3.181 10.587 -1.5525 -1.8893 -1.9853 37971TIP3 H284813 6.446 3.037 10.625 1.3709 -1.2049 -1.0077 37972TIP3 OH284814 3.219 1.886 11.304 0.8637 0.3699 0.3569 37972TIP3 H184815 3.148 1.853 11.358 2.9826 -0.3439 2.8992 37972TIP3 H284816 3.229 1.819 11.236 -1.2559 0.8351 -0.5088 37973TIP3 OH284817 6.300 3.307 2.792 -0.3236 -0.2822 -0.1214 37973TIP3 H184818 6.302 3.230 2.735 1.4869 -0.8401 0.6246 37973TIP3 H284819 6.258 3.374 2.739 -2.5979 -1.9315 -0.5559 37974TIP3 OH284820 1.114 8.743 0.033 -0.3381 -0.3049 -0.4609 37974TIP3 H184821 1.189 8.798 0.009 -0.6285 0.2909 -0.0420 37974TIP3 H284822 1.074 8.721 15.410 -1.0689 1.3705 -0.5963 37975TIP3 OH284823 1.217 9.425 10.490 -0.1433 -0.2502 -0.7488 37975TIP3 H184824 1.274 9.502 10.483 -0.7791 0.1589 -1.6066 37975TIP3 H284825 1.236 9.389 10.576 0.3953 0.6840 -0.4636 37976TIP3 OH284826 5.917 4.599 0.094 -0.0868 0.1329 0.0100 37976TIP3 H184827 5.856 4.547 0.146 -0.6564 0.6683 -0.1101 37976TIP3 H284828 5.942 4.672 0.151 0.9509 -0.4257 0.2916 37977TIP3 OH284829 9.266 11.496 1.978 -0.1159 0.0136 0.1927 37977TIP3 H184830 9.242 11.492 1.886 0.4544 0.3032 0.0309 37977TIP3 H284831 9.325 11.571 1.985 0.3017 -0.3501 0.6875 37978TIP3 OH284832 3.023 6.888 14.882 0.3208 -0.0869 -0.1311 37978TIP3 H184833 3.058 6.977 14.877 -0.1280 0.0629 -0.7701 37978TIP3 H284834 2.947 6.889 14.823 0.4993 -0.9730 -0.3877 37979TIP3 OH284835 11.529 7.381 1.042 0.2813 0.6692 0.1075 37979TIP3 H184836 11.549 7.385 0.948 -3.1518 -0.5420 -0.8237 37979TIP3 H284837 11.567 7.298 1.070 0.1129 0.3543 -0.5685 37980TIP3 OH284838 0.578 1.469 12.573 0.4748 0.5624 -0.1483 37980TIP3 H184839 0.606 1.380 12.553 -1.9310 -0.1896 -0.4511 37980TIP3 H284840 0.642 1.500 12.637 1.5092 -1.2774 -0.2275 37981TIP3 OH284841 1.338 9.687 4.510 0.2468 0.3990 0.1057 37981TIP3 H184842 1.379 9.658 4.429 0.4426 2.5360 -0.6345 37981TIP3 H284843 1.400 9.662 4.579 1.3709 0.8878 -0.6934 37982TIP3 OH284844 9.446 6.951 4.255 -0.4889 0.6258 0.0086 37982TIP3 H184845 9.445 6.914 4.167 -2.3575 3.2536 -1.2327 37982TIP3 H284846 9.520 7.011 4.255 0.6864 -0.7613 0.9654 37983TIP3 OH284847 11.501 3.354 10.150 -0.4168 0.4635 -0.1408 37983TIP3 H184848 11.584 3.307 10.139 0.0911 1.3709 -0.2840 37983TIP3 H284849 11.486 3.396 10.066 0.8461 3.2278 0.8949 37984TIP3 OH284850 4.228 6.428 12.740 0.0940 -0.4612 -0.0041 37984TIP3 H184851 4.289 6.359 12.767 -0.0321 -1.4197 -1.9836 37984TIP3 H284852 4.151 6.380 12.708 -0.1771 0.5936 -1.0116 37985TIP3 OH284853 3.160 2.311 14.260 0.5787 -0.0920 0.1847 37985TIP3 H184854 3.122 2.224 14.265 -1.0640 0.6338 1.5510 37985TIP3 H284855 3.108 2.357 14.194 1.9924 -0.3456 -1.1724 37986TIP3 OH284856 9.871 9.041 12.750 -0.8171 -0.3803 0.0229 37986TIP3 H184857 9.863 9.136 12.743 -1.0092 -0.3631 0.4409 37986TIP3 H284858 9.965 9.025 12.748 -0.8057 -0.2560 -0.9117 37987TIP3 OH284859 6.826 0.703 3.901 0.0352 -0.8271 -0.0920 37987TIP3 H184860 6.858 0.699 3.992 1.5076 0.1037 -0.5345 37987TIP3 H284861 6.895 0.660 3.850 -0.5274 -0.8559 -0.8402 37988TIP3 OH284862 3.833 7.588 11.578 -0.1041 -0.3782 -0.0280 37988TIP3 H184863 3.749 7.633 11.579 0.6170 1.1307 2.5593 37988TIP3 H284864 3.895 7.652 11.543 0.1167 -1.2272 -1.2476 37989TIP3 OH284865 12.037 10.500 10.729 -0.3439 -0.2498 0.1563 37989TIP3 H184866 12.069 10.500 10.819 0.7671 2.8154 -0.1074 37989TIP3 H284867 12.116 10.508 10.676 -1.1226 2.2964 -0.7811 37990TIP3 OH284868 11.022 2.577 13.717 0.0383 -0.0687 -0.0933 37990TIP3 H184869 10.931 2.572 13.688 0.0892 0.3190 -0.3324 37990TIP3 H284870 11.069 2.612 13.641 0.4235 -0.4817 -0.0476 37991TIP3 OH284871 10.921 5.345 13.148 -0.5185 -0.1992 -0.1432 37991TIP3 H184872 10.860 5.334 13.221 -0.7219 -1.8940 -0.5330 37991TIP3 H284873 10.864 5.368 13.074 -0.7211 -1.6837 -0.4836 37992TIP3 OH284874 9.135 4.370 11.999 -0.0441 0.4224 0.0815 37992TIP3 H184875 9.221 4.376 12.041 0.9997 -2.1479 -1.4106 37992TIP3 H284876 9.078 4.333 12.067 0.8986 -0.9569 0.1772 37993TIP3 OH284877 6.510 0.488 1.227 0.2575 -0.2827 -0.2718 37993TIP3 H184878 6.425 0.454 1.256 0.1171 -0.9690 -1.4143 37993TIP3 H284879 6.506 0.486 1.132 0.7461 1.7981 -0.3807 37994TIP3 OH284880 10.160 9.870 12.373 0.1784 0.0494 -0.0676 37994TIP3 H184881 10.206 9.798 12.331 -2.5727 -2.3852 0.7879 37994TIP3 H284882 10.101 9.828 12.435 1.0175 3.2325 3.2612 37995TIP3 OH284883 4.990 0.991 0.781 0.5745 -0.3955 0.1899 37995TIP3 H184884 5.022 0.916 0.832 1.5882 -0.7188 -0.8578 37995TIP3 H284885 4.964 1.056 0.846 0.7464 -1.2307 1.1137 37996TIP3 OH284886 6.350 4.301 1.208 0.5609 0.0292 -0.0380 37996TIP3 H184887 6.429 4.265 1.167 -0.3733 1.0168 -2.9901 37996TIP3 H284888 6.282 4.236 1.189 0.2343 0.1663 0.6358 37997TIP3 OH284889 10.081 6.662 13.247 0.2511 -0.0021 0.0300 37997TIP3 H184890 10.115 6.597 13.309 1.2215 0.4347 -0.0221 37997TIP3 H284891 9.994 6.684 13.280 -0.8089 -2.4969 -0.8325 37998TIP3 OH284892 11.786 0.117 13.552 -0.3838 -0.2975 -0.3682 37998TIP3 H184893 11.715 0.122 13.616 -1.6097 -0.2597 -1.6821 37998TIP3 H284894 11.796 0.206 13.519 -0.0194 -0.3850 -0.5112 37999TIP3 OH284895 5.770 3.523 0.035 -0.1010 -0.7528 -0.3999 37999TIP3 H184896 5.755 3.612 0.003 -2.6800 -1.5533 -1.6706 37999TIP3 H284897 5.825 3.483 15.428 0.1428 -0.4633 -0.3778 38000TIP3 OH284898 3.163 4.238 14.755 -0.0149 0.0350 0.5414 38000TIP3 H184899 3.078 4.251 14.713 -0.5996 0.8539 1.9176 38000TIP3 H284900 3.154 4.279 14.841 1.0011 -1.9324 1.6454 38001TIP3 OH284901 8.729 9.165 14.914 0.0449 -0.2536 0.8921 38001TIP3 H184902 8.734 9.110 14.836 0.5086 0.6718 0.2559 38001TIP3 H284903 8.783 9.120 14.979 0.1742 -0.6964 0.4806 38002TIP3 OH284904 6.733 10.458 11.154 -0.0613 0.2328 -0.1409 38002TIP3 H184905 6.638 10.454 11.153 -0.0914 -2.1769 -3.5845 38002TIP3 H284906 6.757 10.438 11.244 -2.7340 1.8936 1.0727 38003TIP3 OH284907 7.571 1.578 2.229 0.0576 0.0273 0.2363 38003TIP3 H184908 7.597 1.665 2.258 -0.4067 0.3010 -0.1461 38003TIP3 H284909 7.511 1.594 2.157 -0.5256 -0.6047 0.5733 38004TIP3 OH284910 11.609 6.289 13.625 -0.1542 -0.4895 0.1466 38004TIP3 H184911 11.526 6.337 13.624 0.6026 0.9020 0.4548 38004TIP3 H284912 11.596 6.220 13.690 -0.9719 -0.1182 0.3971 38005TIP3 OH284913 2.090 12.035 5.363 -0.0131 -0.3680 -0.1911 38005TIP3 H184914 2.058 12.110 5.313 0.8739 0.6545 0.7294 38005TIP3 H284915 2.103 11.966 5.297 -3.4180 -0.6847 -0.7274 38006TIP3 OH284916 9.783 1.765 12.905 0.0641 -0.2830 -0.1177 38006TIP3 H184917 9.858 1.743 12.960 -0.8915 0.7269 1.6905 38006TIP3 H284918 9.727 1.688 12.908 0.4374 -0.5811 -0.4918 38007TIP3 OH284919 0.130 1.081 5.202 0.4558 0.0688 0.5086 38007TIP3 H184920 0.044 1.082 5.244 0.3088 -0.9166 0.2512 38007TIP3 H284921 0.124 1.149 5.135 0.2061 0.6572 1.1228 38008TIP3 OH284922 11.883 8.282 12.410 -0.5108 -0.2579 -0.0822 38008TIP3 H184923 11.918 8.274 12.499 -1.5393 -0.5545 0.3134 38008TIP3 H284924 11.906 8.371 12.383 -0.3125 -0.1166 0.5373 38009TIP3 OH284925 10.303 4.273 13.212 0.3365 -0.7764 0.6421 38009TIP3 H184926 10.325 4.332 13.140 1.1162 -0.2747 1.2770 38009TIP3 H284927 10.268 4.195 13.169 2.3323 -1.1704 -0.3823 38010TIP3 OH284928 8.026 7.556 13.710 -0.0377 0.0037 -0.3017 38010TIP3 H184929 8.087 7.619 13.748 0.3682 -1.1875 1.1580 38010TIP3 H284930 7.958 7.545 13.777 -0.3752 -0.7134 -0.7418 38011TIP3 OH284931 11.877 1.568 2.561 -0.0502 -0.0425 -0.2452 38011TIP3 H184932 11.957 1.605 2.598 -0.1406 0.6659 -0.7352 38011TIP3 H284933 11.907 1.494 2.508 0.1579 -0.5218 0.5152 38012TIP3 OH284934 4.642 4.346 5.157 0.3487 0.0638 0.2779 38012TIP3 H184935 4.622 4.259 5.125 0.0853 0.7408 -1.5233 38012TIP3 H284936 4.719 4.373 5.107 0.6182 0.7538 1.0284 38013TIP3 OH284937 10.287 7.503 0.221 -0.2781 0.2186 0.3750 38013TIP3 H184938 10.207 7.492 0.170 0.9043 -1.7163 -1.2176 38013TIP3 H284939 10.303 7.598 0.221 -1.8718 0.5167 -0.3518 38014TIP3 OH284940 6.108 11.554 14.214 0.2558 -0.2197 0.2338 38014TIP3 H184941 6.090 11.643 14.242 0.4446 0.4704 -1.6803 38014TIP3 H284942 6.022 11.515 14.198 0.1493 -0.6184 1.6833 38015TIP3 OH284943 4.069 11.136 5.312 0.0304 -0.6764 -0.7629 38015TIP3 H184944 4.130 11.066 5.337 0.1895 -0.2046 0.2108 38015TIP3 H284945 4.094 11.210 5.367 -1.8783 -0.6880 0.1956 38016TIP3 OH284946 11.017 8.619 5.289 -0.1864 0.3051 0.6470 38016TIP3 H184947 10.958 8.648 5.219 -0.2487 1.4754 1.1527 38016TIP3 H284948 11.050 8.701 5.327 -0.0651 -0.3085 1.9095 38017TIP3 OH284949 6.969 0.875 1.727 -0.3681 0.2322 0.6742 38017TIP3 H184950 7.060 0.869 1.757 -0.2715 -0.7628 0.2495 38017TIP3 H284951 6.969 0.828 1.643 -1.6008 -1.2927 1.4692 38018TIP3 OH284952 8.164 11.620 8.866 -0.1294 -0.1791 -0.0995 38018TIP3 H184953 8.204 11.668 8.794 -0.3619 -0.0808 -0.1615 38018TIP3 H284954 8.235 11.611 8.931 0.6157 -1.7991 -1.0631 38019TIP3 OH284955 7.498 11.769 0.802 -0.2009 0.2684 0.3503 38019TIP3 H184956 7.492 11.733 0.713 -2.4707 1.1895 0.0597 38019TIP3 H284957 7.503 11.864 0.789 -0.0631 0.3850 1.2001 38020TIP3 OH284958 3.069 3.329 4.422 0.2330 0.3940 0.6232 38020TIP3 H184959 3.099 3.339 4.513 -0.9864 0.2903 1.0678 38020TIP3 H284960 3.051 3.418 4.393 -2.3571 0.2965 1.6054 38021TIP3 OH284961 8.399 10.689 0.533 -0.1263 -0.0614 0.2726 38021TIP3 H184962 8.454 10.729 0.600 -1.0841 2.5585 -0.3771 38021TIP3 H284963 8.394 10.755 0.464 2.1876 -3.2298 -3.3000 38022TIP3 OH284964 8.498 2.994 12.287 0.6288 0.0669 -1.0317 38022TIP3 H184965 8.540 2.911 12.263 -0.2552 -0.2726 -1.4207 38022TIP3 H284966 8.537 3.016 12.372 -0.7340 -1.8976 0.1796 38023TIP3 OH284967 7.645 5.273 2.601 0.1243 -0.5022 0.4953 38023TIP3 H184968 7.569 5.235 2.644 -0.7587 0.0379 -0.5280 38023TIP3 H284969 7.720 5.240 2.650 -0.7652 -1.0820 1.4978 38024TIP3 OH284970 6.683 4.752 14.174 -0.4882 -0.0366 0.1889 38024TIP3 H184971 6.676 4.699 14.253 0.2271 -0.6243 -0.1347 38024TIP3 H284972 6.626 4.709 14.111 0.6990 -0.8958 -0.3212 38025TIP3 OH284973 6.473 6.569 10.159 0.2450 -0.2288 0.0677 38025TIP3 H184974 6.483 6.647 10.214 -1.7988 -0.0776 0.3045 38025TIP3 H284975 6.556 6.563 10.111 0.9178 1.3737 0.9362 38026TIP3 OH284976 8.867 4.650 0.233 -0.3619 -0.0371 0.2848 38026TIP3 H184977 8.959 4.650 0.258 -0.0347 -2.1701 -0.7009 38026TIP3 H284978 8.852 4.563 0.195 -1.9821 1.2576 -2.4082 38027TIP3 OH284979 3.699 2.709 2.817 0.1380 0.6344 0.3919 38027TIP3 H184980 3.734 2.683 2.902 2.3078 -0.6257 -0.7847 38027TIP3 H284981 3.748 2.788 2.794 -1.1304 1.5401 0.6929 38028TIP3 OH284982 2.654 1.904 14.317 0.3820 -0.1800 0.2282 38028TIP3 H184983 2.639 1.883 14.224 1.1095 0.1559 0.0262 38028TIP3 H284984 2.669 1.999 14.317 0.4706 -0.1961 0.6784 38029TIP3 OH284985 1.655 11.798 3.345 0.3072 -0.8320 0.3672 38029TIP3 H184986 1.685 11.768 3.431 1.8333 -0.1423 0.1111 38029TIP3 H284987 1.725 11.771 3.285 0.8606 1.5141 -0.1524 38030TIP3 OH284988 8.746 1.691 2.916 0.2195 -0.1272 0.2785 38030TIP3 H184989 8.725 1.626 2.984 0.4456 -0.3281 0.1553 38030TIP3 H284990 8.837 1.674 2.894 -0.4128 -1.4079 -1.5340 38031TIP3 OH284991 6.372 10.194 13.256 -0.1707 -0.3626 -0.3725 38031TIP3 H184992 6.395 10.185 13.349 -0.7058 0.0364 -0.1986 38031TIP3 H284993 6.322 10.115 13.236 -3.5365 1.2842 0.7542 38032TIP3 OH284994 10.638 6.562 10.842 -0.0961 -0.1169 -0.7146 38032TIP3 H184995 10.620 6.633 10.781 0.1762 0.8006 0.2388 38032TIP3 H284996 10.589 6.585 10.921 2.3174 0.5998 0.6671 38033TIP3 OH284997 9.690 7.113 11.120 0.1170 -0.2132 -0.0059 38033TIP3 H184998 9.640 7.108 11.201 -0.0459 -2.0409 -0.1884 38033TIP3 H284999 9.744 7.034 11.119 1.4426 0.6584 -0.8414 38034TIP3 OH285000 9.209 9.179 5.053 0.4584 0.1717 0.3646 38034TIP3 H185001 9.282 9.140 5.005 0.2444 0.9867 -0.6694 38034TIP3 H285002 9.132 9.130 5.024 0.4774 -0.1496 0.8384 38035TIP3 OH285003 8.915 3.283 2.041 0.0773 -0.7677 0.6274 38035TIP3 H185004 8.977 3.352 2.062 -0.1936 -0.5306 0.6545 38035TIP3 H285005 8.953 3.239 1.965 -0.9390 0.9962 -0.9846 38036TIP3 OH285006 9.161 2.487 10.239 -0.1009 -0.3734 0.7603 38036TIP3 H185007 9.214 2.559 10.272 -1.8833 0.3324 2.2898 38036TIP3 H285008 9.093 2.474 10.306 -1.2977 -1.8295 -0.6362 38037TIP3 OH285009 10.956 7.599 3.459 -0.4398 -0.1296 -0.0868 38037TIP3 H185010 10.968 7.556 3.374 -0.6604 -0.3560 -0.0062 38037TIP3 H285011 10.979 7.691 3.443 1.8943 -0.6057 0.1931 38038TIP3 OH285012 4.361 2.171 15.075 -0.1525 -0.1143 0.4813 38038TIP3 H185013 4.445 2.214 15.057 -0.3976 -0.2983 -1.3200 38038TIP3 H285014 4.297 2.241 15.074 -0.4644 -0.3399 -1.8187 38039TIP3 OH285015 11.968 0.371 11.438 -0.0743 -0.1717 0.3790 38039TIP3 H185016 12.052 0.415 11.455 0.1138 0.4592 -1.8379 38039TIP3 H285017 11.942 0.335 11.523 1.3528 1.4925 1.5972 38040TIP3 OH285018 9.901 8.335 3.636 -0.3249 -0.4755 -0.3048 38040TIP3 H185019 9.947 8.408 3.678 0.2920 -0.5834 -0.7719 38040TIP3 H285020 9.841 8.376 3.574 -1.2451 -0.3149 0.6668 38041TIP3 OH285021 0.588 8.413 1.027 -0.0226 0.0786 0.0193 38041TIP3 H185022 0.682 8.395 1.035 -0.0552 0.4279 1.5843 38041TIP3 H285023 0.584 8.503 0.996 0.1624 -0.0114 -0.2690 38042TIP3 OH285024 11.549 9.050 12.611 -0.0227 -0.0160 0.2125 38042TIP3 H185025 11.506 9.038 12.527 0.5432 -0.7525 0.0169 38042TIP3 H285026 11.582 8.963 12.634 1.8290 0.6145 0.0856 38043TIP3 OH285027 10.706 5.911 2.898 0.0321 0.6674 -0.0922 38043TIP3 H185028 10.767 5.840 2.920 2.2113 1.6347 -2.5347 38043TIP3 H285029 10.711 5.971 2.972 -2.7389 -2.0254 2.6155 38044TIP3 OH285030 9.904 8.702 9.798 0.7914 -0.2856 -0.6604 38044TIP3 H185031 9.955 8.780 9.776 1.8940 -1.2076 -1.4786 38044TIP3 H285032 9.879 8.665 9.713 -0.9438 -0.0713 -0.2782 38045TIP3 OH285033 2.221 6.989 14.969 0.0970 0.4307 -0.6876 38045TIP3 H185034 2.153 7.004 14.903 0.8471 -0.1451 -1.6002 38045TIP3 H285035 2.199 7.051 15.039 -1.2777 0.3691 -1.0252 38046TIP3 OH285036 0.909 7.055 6.109 -0.1987 -0.3448 0.3052 38046TIP3 H185037 0.882 7.130 6.055 -2.1298 0.1024 1.7515 38046TIP3 H285038 0.979 7.089 6.164 0.3208 -0.1975 -0.4339 38047TIP3 OH285039 8.689 6.490 15.319 -0.2784 -0.0551 -0.1059 38047TIP3 H185040 8.683 6.433 15.242 -1.8329 -1.4107 0.9620 38047TIP3 H285041 8.599 6.506 15.344 0.1582 -1.2058 2.5206 38048TIP3 OH285042 5.547 10.770 10.022 -0.4048 0.2863 -0.1636 38048TIP3 H185043 5.513 10.704 10.082 -0.3225 -0.9533 -1.4265 38048TIP3 H285044 5.614 10.724 9.972 0.4241 1.6393 -0.3486 38049TIP3 OH285045 10.807 11.958 12.167 -0.2739 -0.0631 0.4379 38049TIP3 H185046 10.750 11.922 12.099 -0.9664 1.5175 0.1378 38049TIP3 H285047 10.852 12.031 12.125 -0.5159 0.7844 1.5941 38050TIP3 OH285048 10.927 3.449 11.594 -0.2109 -0.2705 0.7967 38050TIP3 H185049 10.980 3.496 11.658 -2.4176 0.3030 2.3203 38050TIP3 H285050 10.922 3.359 11.629 -1.2918 0.0053 1.3848 38051TIP3 OH285051 3.100 9.377 4.719 -0.0389 0.1190 0.3148 38051TIP3 H185052 3.097 9.281 4.712 -1.3216 0.0366 1.4407 38051TIP3 H285053 3.009 9.402 4.735 0.5176 1.3642 1.8357 38052TIP3 OH285054 3.805 0.252 10.105 -0.6547 -0.0888 -0.1437 38052TIP3 H185055 3.858 0.331 10.119 -0.6182 -0.5177 2.5940 38052TIP3 H285056 3.727 0.284 10.059 -0.4430 1.4830 0.5192 38053TIP3 OH285057 5.525 11.953 10.849 0.1384 0.1105 0.0054 38053TIP3 H185058 5.468 11.940 10.774 2.6537 2.5144 -2.5776 38053TIP3 H285059 5.474 12.009 10.908 -0.6887 1.1347 -1.6064 38054TIP3 OH285060 5.316 4.526 12.741 0.1719 -1.2360 -0.5883 38054TIP3 H185061 5.283 4.464 12.807 -0.6503 -0.8511 -0.6300 38054TIP3 H285062 5.401 4.554 12.776 -1.3156 0.9355 1.6854 38055TIP3 OH285063 4.262 2.462 15.091 -0.0412 -0.7645 0.1443 38055TIP3 H185064 4.240 2.542 15.138 2.0643 -0.0548 0.0622 38055TIP3 H285065 4.358 2.464 15.086 -0.0919 -1.5315 -2.8758 38056TIP3 OH285066 1.449 2.739 4.312 0.9577 -0.4286 -0.0173 38056TIP3 H185067 1.507 2.794 4.259 -1.2729 2.2911 0.1088 38056TIP3 H285068 1.368 2.735 4.262 0.9392 -3.6852 0.0461 38057TIP3 OH285069 5.041 3.989 1.944 0.0968 -0.5740 -0.2907 38057TIP3 H185070 5.000 3.909 1.977 -0.2665 0.4159 1.8100 38057TIP3 H285071 5.103 3.958 1.878 -0.2834 -2.5671 0.2134 38058TIP3 OH285072 5.189 3.553 14.782 -0.0655 0.2058 -0.1495 38058TIP3 H185073 5.098 3.548 14.811 0.1952 -0.4956 0.5762 38058TIP3 H285074 5.184 3.543 14.687 -0.5448 -2.6720 0.1041 38059TIP3 OH285075 2.376 3.946 14.273 0.0062 -0.0899 0.6007 38059TIP3 H185076 2.462 3.949 14.315 0.2455 0.0120 0.1136 38059TIP3 H285077 2.333 3.870 14.312 -0.2903 0.7371 1.9882 38060TIP3 OH285078 8.408 3.222 12.616 0.1941 -0.3690 -0.0800 38060TIP3 H185079 8.379 3.233 12.525 -0.4026 -0.5419 0.0835 38060TIP3 H285080 8.395 3.307 12.656 0.7290 -0.2156 -0.2289 38061TIP3 OH285081 1.716 6.655 2.303 0.4359 -0.2628 0.1037 38061TIP3 H185082 1.666 6.710 2.243 1.0990 -0.1828 -0.3832 38061TIP3 H285083 1.808 6.676 2.285 0.7022 2.1300 3.2970 38062TIP3 OH285084 7.142 8.852 10.019 0.3001 -0.1306 0.3368 38062TIP3 H185085 7.226 8.880 10.054 0.3218 0.4706 -0.1714 38062TIP3 H285086 7.125 8.767 10.060 1.3674 -0.4761 0.0830 38063TIP3 OH285087 4.507 6.801 0.327 -0.6702 -0.0355 -0.2371 38063TIP3 H185088 4.421 6.811 0.368 -0.5984 0.3212 -0.1715 38063TIP3 H285089 4.497 6.840 0.240 -0.8446 -0.8586 -0.5968 38064TIP3 OH285090 7.311 5.847 10.874 0.0391 0.1265 -0.5170 38064TIP3 H185091 7.309 5.931 10.829 0.0563 -0.1570 -1.0489 38064TIP3 H285092 7.219 5.830 10.897 0.2061 1.0454 1.0352 38065TIP3 OH285093 4.423 0.164 2.080 -0.4250 -1.0568 -0.0038 38065TIP3 H185094 4.363 0.129 2.146 0.6927 0.0209 1.6650 38065TIP3 H285095 4.457 0.244 2.119 0.2969 -0.3829 -1.9217 38066TIP3 OH285096 2.659 5.182 15.455 0.5617 0.7023 0.2070 38066TIP3 H185097 2.602 5.147 15.387 -0.7739 1.3126 0.9858 38066TIP3 H285098 2.602 5.197 0.069 2.0426 -0.1961 1.5913 38067TIP3 OH285099 12.036 6.892 5.284 0.7542 -0.5437 0.0718 38067TIP3 H185100 12.028 6.944 5.205 -0.0354 -2.0316 -0.8779 38067TIP3 H285101 0.001 6.910 5.316 0.9019 0.4548 -0.8556 38068TIP3 OH285102 11.601 5.149 10.795 -0.2276 -0.1432 -0.0947 38068TIP3 H185103 11.512 5.123 10.816 -0.3977 0.5745 0.0788 38068TIP3 H285104 11.603 5.244 10.808 0.1080 0.0993 -1.7188 38069TIP3 OH285105 7.046 10.403 1.172 -0.1539 0.2740 0.0891 38069TIP3 H185106 7.111 10.474 1.163 0.9058 -0.7314 -0.4538 38069TIP3 H285107 7.059 10.370 1.261 0.0387 0.1127 0.0014 38070TIP3 OH285108 4.766 8.404 10.570 0.4562 0.4822 -0.4436 38070TIP3 H185109 4.710 8.332 10.542 1.2628 0.1266 -1.2177 38070TIP3 H285110 4.783 8.453 10.490 1.0548 0.7119 -0.1802 38071TIP3 OH285111 10.902 7.529 1.287 -1.0005 -0.0314 -0.3236 38071TIP3 H185112 10.814 7.497 1.309 -0.9997 1.1530 1.7190 38071TIP3 H285113 10.961 7.464 1.325 -1.0221 1.0719 1.7580 38072TIP3 OH285114 10.559 10.390 2.822 0.1828 -0.3298 -0.0696 38072TIP3 H185115 10.574 10.469 2.771 0.8842 -0.9706 -0.8658 38072TIP3 H285116 10.525 10.422 2.906 3.3889 1.0382 0.8404 38073TIP3 OH285117 2.945 6.755 12.096 -0.3686 -0.7527 -0.4721 38073TIP3 H185118 2.892 6.680 12.124 0.3910 -1.4070 -0.7558 38073TIP3 H285119 2.887 6.804 12.038 -1.2028 -0.5831 0.4680 38074TIP3 OH285120 9.106 12.058 14.454 -0.2235 0.5143 0.1330 38074TIP3 H185121 9.049 0.003 14.487 -0.6738 0.0014 0.4403 38074TIP3 H285122 9.050 12.005 14.396 0.1185 0.4139 -0.1100 38075TIP3 OH285123 1.843 8.635 14.745 -0.0817 -0.1228 -0.1908 38075TIP3 H185124 1.768 8.658 14.800 -0.7241 -1.5338 -0.4323 38075TIP3 H285125 1.810 8.567 14.687 1.4363 -0.8897 -0.1893 38076TIP3 OH285126 0.160 8.407 12.602 0.1282 -0.6445 -0.4573 38076TIP3 H185127 0.200 8.483 12.558 -2.6934 -0.2156 -2.5061 38076TIP3 H285128 0.212 8.397 12.682 2.4219 1.6290 -1.4968 38077TIP3 OH285129 11.358 2.058 2.413 0.0710 0.2899 0.2415 38077TIP3 H185130 11.323 2.066 2.324 0.0087 -0.6465 0.1712 38077TIP3 H285131 11.452 2.067 2.403 -0.0185 1.4288 0.2526 38078TIP3 OH285132 4.039 12.080 13.542 0.0203 0.0819 0.0001 38078TIP3 H185133 4.025 11.997 13.497 1.0477 -0.1796 0.1433 38078TIP3 H285134 4.129 12.075 13.574 -0.5253 0.4526 1.6933 38079TIP3 OH285135 2.861 11.522 15.107 -0.7774 -0.7833 -0.8010 38079TIP3 H185136 2.804 11.522 15.184 1.8509 -0.4104 1.3042 38079TIP3 H285137 2.949 11.520 15.143 0.6555 1.2342 -3.7761 38080TIP3 OH285138 2.893 9.712 11.653 -0.4821 -0.2679 0.1092 38080TIP3 H185139 2.916 9.762 11.575 -0.7067 -1.3692 -0.6840 38080TIP3 H285140 2.809 9.750 11.681 -0.7578 -0.3347 -0.6024 38081TIP3 OH285141 11.125 8.417 14.180 0.4913 -0.6435 -0.0312 38081TIP3 H185142 11.059 8.420 14.249 -0.2719 0.2132 -0.7713 38081TIP3 H285143 11.119 8.328 14.145 -1.3105 -0.1797 -1.0358 38082TIP3 OH285144 11.497 9.687 3.184 -0.4807 -0.1867 -0.3037 38082TIP3 H185145 11.461 9.618 3.129 -0.5692 -0.7976 0.4919 38082TIP3 H285146 11.462 9.667 3.272 0.1742 0.3779 0.0884 38083TIP3 OH285147 8.813 0.851 13.957 0.3709 0.4151 0.4587 38083TIP3 H185148 8.896 0.834 13.914 -0.1657 0.2225 -0.5364 38083TIP3 H285149 8.756 0.884 13.887 0.1336 2.3084 1.4532 38084TIP3 OH285150 8.077 3.008 13.422 0.2216 -0.7910 0.6727 38084TIP3 H185151 8.055 2.915 13.424 -1.1832 -0.7302 -3.4160 38084TIP3 H285152 7.993 3.053 13.427 0.6172 0.0919 -0.2784 38085TIP3 OH285153 11.131 4.767 14.194 -0.7392 -0.1417 -0.2854 38085TIP3 H185154 11.210 4.814 14.222 0.2470 -0.3396 -2.5537 38085TIP3 H285155 11.073 4.835 14.163 -0.7783 -0.1392 -0.2080 38086TIP3 OH285156 10.000 0.984 9.967 0.3876 -0.1335 0.0424 38086TIP3 H185157 10.037 0.987 9.879 -1.0713 -1.6092 -0.6721 38086TIP3 H285158 10.072 1.012 10.024 1.5473 0.2704 -1.5491 38087TIP3 OH285159 5.094 10.440 12.242 0.8528 -0.1968 0.2114 38087TIP3 H185160 5.130 10.529 12.240 1.7457 -0.5178 1.2490 38087TIP3 H285161 5.165 10.384 12.212 0.1564 -0.5446 -0.8600 38088TIP3 OH285162 5.827 10.467 5.826 -0.1416 0.1004 -0.2121 38088TIP3 H185163 5.817 10.512 5.742 -0.2804 -2.6088 -1.7604 38088TIP3 H285164 5.742 10.477 5.868 -0.8097 -0.3247 -1.3953 38089TIP3 OH285165 10.359 3.074 2.713 -0.3856 0.1130 0.1818 38089TIP3 H185166 10.437 3.112 2.753 -0.0548 0.7722 -1.0490 38089TIP3 H285167 10.377 2.980 2.710 2.3331 0.5055 -3.9135 38090TIP3 OH285168 1.248 3.254 1.482 0.0580 -0.5486 -0.1743 38090TIP3 H185169 1.177 3.196 1.453 -1.0434 0.6117 0.1452 38090TIP3 H285170 1.278 3.214 1.563 0.1125 -1.3256 -0.5655 38091TIP3 OH285171 10.745 7.044 2.511 -0.0347 0.5047 0.1671 38091TIP3 H185172 10.833 7.083 2.509 0.3996 -0.4229 0.5720 38091TIP3 H285173 10.757 6.956 2.474 -1.1658 1.0394 -1.5798 38092TIP3 OH285174 2.554 2.619 11.731 -0.5562 0.0386 -0.0126 38092TIP3 H185175 2.477 2.673 11.749 -0.4143 1.0339 -2.1024 38092TIP3 H285176 2.628 2.673 11.758 -0.5063 -0.3910 0.7579 38093TIP3 OH285177 7.826 8.985 12.291 -0.5511 0.2385 -0.1995 38093TIP3 H185178 7.781 8.950 12.368 -0.7016 -1.2955 -0.9511 38093TIP3 H285179 7.798 8.929 12.219 2.8919 -1.1345 -0.6381 38094TIP3 OH285180 12.066 10.186 12.563 0.0201 0.0906 0.1480 38094TIP3 H185181 12.002 10.123 12.597 0.4941 -0.0484 0.7893 38094TIP3 H285182 12.036 10.204 12.474 -0.6649 -0.3092 0.2902 38095TIP3 OH285183 4.054 3.011 10.256 0.6216 -0.5556 0.3054 38095TIP3 H185184 3.993 2.937 10.265 1.1098 -0.9630 0.3189 38095TIP3 H285185 4.138 2.970 10.237 0.4980 0.0564 -1.8885 38096TIP3 OH285186 1.502 4.031 3.915 -0.1218 0.6572 0.4063 38096TIP3 H185187 1.557 3.956 3.939 1.2791 1.6565 0.4795 38096TIP3 H285188 1.418 3.993 3.892 0.2644 -0.8574 1.3320 38097TIP3 OH285189 12.105 7.951 13.779 0.0451 0.3712 -0.0793 38097TIP3 H185190 0.045 7.927 13.711 -0.6629 -3.6213 0.3908 38097TIP3 H285191 0.033 7.949 13.860 -0.1641 -0.5845 0.0479 38098TIP3 OH285192 3.168 9.953 12.044 0.0269 0.6118 0.3178 38098TIP3 H185193 3.231 10.000 12.099 -0.8981 0.3840 1.6037 38098TIP3 H285194 3.158 9.868 12.086 0.8499 -0.3781 -1.3855 38099TIP3 OH285195 1.528 4.611 5.995 -0.0840 0.0476 -0.6019 38099TIP3 H185196 1.466 4.680 5.972 0.7535 1.0701 0.0876 38099TIP3 H285197 1.479 4.552 6.053 0.1796 2.1991 2.0171 38100TIP3 OH285198 3.477 10.648 11.053 0.2361 0.2148 0.5436 38100TIP3 H185199 3.415 10.669 11.123 -0.5781 -0.7641 0.1275 38100TIP3 H285200 3.427 10.597 10.990 1.3462 -0.1892 -0.0448 38101TIP3 OH285201 1.064 9.362 13.167 -0.2166 0.9439 0.1770 38101TIP3 H185202 1.133 9.424 13.146 1.6400 -1.2423 -0.5807 38101TIP3 H285203 1.049 9.314 13.086 0.1427 -1.1692 1.2901 38102TIP3 OH285204 9.311 2.626 14.805 -0.1061 0.6937 0.2104 38102TIP3 H185205 9.361 2.707 14.799 0.2875 0.5360 1.1485 38102TIP3 H285206 9.292 2.602 14.715 3.3284 -0.3495 -0.3622 38103TIP3 OH285207 9.456 1.661 10.510 0.0359 0.4313 -0.6192 38103TIP3 H185208 9.493 1.607 10.439 -0.9997 -1.3389 0.1162 38103TIP3 H285209 9.364 1.670 10.486 -0.1309 0.5414 0.0621 38104TIP3 OH285210 10.005 11.429 14.582 0.0003 -0.1963 0.1446 38104TIP3 H185211 9.970 11.356 14.634 0.4925 0.0188 0.8011 38104TIP3 H285212 9.939 11.498 14.590 -0.7024 -0.7271 -0.8888 38105TIP3 OH285213 3.378 2.628 1.254 0.1494 -0.0205 0.1363 38105TIP3 H185214 3.433 2.670 1.320 -1.4714 -0.0410 1.6012 38105TIP3 H285215 3.364 2.540 1.288 -0.8003 0.0066 -0.1557 38106TIP3 OH285216 9.659 2.880 9.956 -0.7231 0.1566 -0.2972 38106TIP3 H185217 9.602 2.951 9.986 -0.9175 0.9860 -2.4460 38106TIP3 H285218 9.743 2.896 10.000 -0.8206 1.6540 -0.6016 38107TIP3 OH285219 9.676 1.796 14.108 0.0238 -0.2574 0.4455 38107TIP3 H185220 9.769 1.778 14.116 0.2253 1.0303 1.3168 38107TIP3 H285221 9.634 1.711 14.113 1.1794 -0.9210 -0.6092 38108TIP3 OH285222 2.726 2.173 14.378 0.5435 0.1764 -0.1400 38108TIP3 H185223 2.665 2.167 14.452 0.9219 0.2980 0.1887 38108TIP3 H285224 2.810 2.196 14.419 1.4666 -2.6847 -0.2565 38109TIP3 OH285225 4.278 11.583 4.605 -0.1149 0.3211 -0.7465 38109TIP3 H185226 4.322 11.656 4.650 1.7007 -0.8647 -0.4995 38109TIP3 H285227 4.308 11.505 4.651 0.0644 -0.7806 -2.6522 38110TIP3 OH285228 0.258 6.267 14.702 -0.1389 0.9843 -0.1194 38110TIP3 H185229 0.216 6.201 14.758 -0.2598 1.4311 0.3236 38110TIP3 H285230 0.326 6.219 14.655 -0.4434 0.4760 -0.0425 38111TIP3 OH285231 0.429 0.006 2.590 -0.0648 -0.0245 -0.0948 38111TIP3 H185232 0.492 12.092 2.652 1.8375 1.9900 -0.6733 38111TIP3 H285233 0.370 0.058 2.644 1.8816 2.1216 0.1135 38112TIP3 OH285234 11.728 9.562 2.813 -0.0797 -0.5257 0.1316 38112TIP3 H185235 11.667 9.627 2.777 -0.0149 -1.7988 -2.5321 38112TIP3 H285236 11.680 9.480 2.809 0.8883 -1.1322 0.6035 38113TIP3 OH285237 10.139 3.337 12.830 0.4530 -0.7178 -0.4540 38113TIP3 H185238 10.228 3.319 12.799 0.3870 -1.8944 -0.0162 38113TIP3 H285239 10.084 3.274 12.782 0.0904 -1.1429 0.4922 38114TIP3 OH285240 10.706 11.009 10.016 0.5303 -0.6192 -0.1419 38114TIP3 H185241 10.693 11.028 9.923 0.0416 -0.7488 -0.1035 38114TIP3 H285242 10.801 11.004 10.027 0.5904 -0.5272 -0.6196 38115TIP3 OH285243 10.402 3.507 12.243 -0.7164 -0.1147 0.1796 38115TIP3 H185244 10.438 3.570 12.181 -3.0962 2.5520 1.2785 38115TIP3 H285245 10.425 3.542 12.329 -2.3813 -0.4974 0.8366 38116TIP3 OH285246 4.970 0.981 11.410 -0.3899 0.0059 0.2711 38116TIP3 H185247 4.990 1.011 11.498 0.4053 0.7649 -0.1540 38116TIP3 H285248 4.900 0.916 11.422 -2.0103 1.8447 1.2452 38117TIP3 OH285249 5.736 5.060 11.410 0.2614 0.7050 -0.4258 38117TIP3 H185250 5.719 5.130 11.472 0.8509 0.8668 -0.4379 38117TIP3 H285251 5.826 5.033 11.429 0.3275 0.5255 -0.9808 38118TIP3 OH285252 10.340 2.456 12.884 0.0049 0.2546 0.1668 38118TIP3 H185253 10.313 2.512 12.957 1.9421 1.2260 0.2027 38118TIP3 H285254 10.285 2.378 12.892 -2.6175 2.0003 0.2585 38119TIP3 OH285255 4.298 0.924 1.667 0.1530 0.0021 0.4117 38119TIP3 H185256 4.343 1.005 1.644 -0.5210 0.9988 2.3200 38119TIP3 H285257 4.334 0.900 1.753 -2.7153 0.8013 1.9760 38120TIP3 OH285258 7.499 11.194 10.395 0.2124 0.0316 0.2947 38120TIP3 H185259 7.554 11.116 10.403 -1.3083 -1.2084 -0.7477 38120TIP3 H285260 7.438 11.174 10.324 -1.9441 1.0922 1.7106 38121TIP3 OH285261 0.220 2.360 15.359 -0.1380 0.1528 0.1097 38121TIP3 H185262 0.157 2.346 15.429 0.1121 1.5628 0.6275 38121TIP3 H285263 0.224 2.275 15.314 -1.6912 -0.2325 0.6330 38122TIP3 OH285264 10.143 3.924 15.149 -0.4543 -0.3068 0.1164 38122TIP3 H185265 10.208 3.988 15.173 -1.9180 1.0429 0.6464 38122TIP3 H285266 10.139 3.863 15.223 -0.6200 0.2844 0.5934 38123TIP3 OH285267 6.596 6.769 12.235 0.0024 0.6022 0.1830 38123TIP3 H185268 6.663 6.734 12.294 0.3850 2.0805 0.6716 38123TIP3 H285269 6.530 6.700 12.230 1.7853 -1.1465 -0.7617 38124TIP3 OH285270 1.008 2.095 5.029 -0.1447 -0.1497 0.5563 38124TIP3 H185271 0.916 2.088 5.053 -0.3953 -0.6051 -0.4817 38124TIP3 H285272 1.047 2.149 5.098 -1.2932 0.4975 0.7178 38125TIP3 OH285273 7.419 3.590 11.433 -0.3270 -0.2268 -0.1826 38125TIP3 H185274 7.353 3.623 11.371 -0.5409 -0.2662 0.0246 38125TIP3 H285275 7.419 3.495 11.419 -3.1117 -0.7705 2.4961 38126TIP3 OH285276 10.558 3.043 5.410 -0.2955 -0.3978 0.5448 38126TIP3 H185277 10.506 3.075 5.336 -0.6506 0.2218 1.0535 38126TIP3 H285278 10.537 2.950 5.415 -1.0532 -0.2317 0.4990 38127TIP3 OH285279 2.343 3.704 15.052 -0.1151 -0.4524 0.1382 38127TIP3 H185280 2.401 3.778 15.036 -0.5927 0.0373 0.6237 38127TIP3 H285281 2.267 3.720 14.997 0.1403 -1.0140 -0.3818 38128TIP3 OH285282 10.860 11.470 9.764 -0.3885 -0.2274 -0.0009 38128TIP3 H185283 10.904 11.547 9.726 -1.4106 0.6365 0.5007 38128TIP3 H285284 10.841 11.414 9.689 -0.2731 0.3504 -0.4728 38129TIP3 OH285285 2.001 0.469 5.094 -0.0751 0.1571 -0.1223 38129TIP3 H185286 1.964 0.444 5.179 -2.1568 0.1779 -0.9541 38129TIP3 H285287 1.930 0.517 5.050 0.6770 -0.4768 -2.1466 38130TIP3 OH285288 3.855 7.524 11.924 0.1031 -0.1909 -0.0045 38130TIP3 H185289 3.842 7.437 11.961 0.8767 -1.4347 -2.4480 38130TIP3 H285290 3.897 7.508 11.839 3.0888 2.7135 0.7323 38131TIP3 OH285291 7.587 2.515 2.239 -0.0414 -0.0005 0.3871 38131TIP3 H185292 7.591 2.610 2.226 -1.6142 0.7157 3.9070 38131TIP3 H285293 7.539 2.482 2.163 -1.7661 2.4323 0.3036 38132TIP3 OH285294 1.500 0.731 2.498 -0.0869 -0.4042 -0.2484 38132TIP3 H185295 1.408 0.730 2.470 -0.3597 -2.7484 0.5250 38132TIP3 H285296 1.507 0.807 2.555 -2.0230 -1.1037 1.0275 38133TIP3 OH285297 0.254 9.297 3.466 0.6609 0.1649 0.0264 38133TIP3 H185298 0.303 9.216 3.449 1.1245 0.2746 0.7746 38133TIP3 H285299 0.235 9.293 3.560 0.3737 0.7557 -0.0077 38134TIP3 OH285300 6.727 3.967 3.875 0.2520 -0.7598 -0.3396 38134TIP3 H185301 6.693 3.944 3.789 2.3717 0.2866 -1.5202 38134TIP3 H285302 6.679 3.910 3.935 -2.9884 0.1364 -1.8944 38135TIP3 OH285303 1.153 3.141 11.872 0.5895 -0.2778 0.0507 38135TIP3 H185304 1.100 3.178 11.943 -1.0513 0.6155 -1.5404 38135TIP3 H285305 1.121 3.052 11.861 -1.0005 0.4009 -1.1997 38136TIP3 OH285306 6.601 10.141 4.771 -0.4713 -0.0268 -0.3075 38136TIP3 H185307 6.536 10.082 4.734 -0.1415 0.1510 -1.2103 38136TIP3 H285308 6.597 10.126 4.865 -0.9158 -0.9355 -0.4627 38137TIP3 OH285309 10.690 8.468 14.591 0.5007 0.3271 0.2505 38137TIP3 H185310 10.653 8.389 14.551 -1.0290 1.6301 -1.0375 38137TIP3 H285311 10.729 8.437 14.673 0.2042 -1.7956 -0.3436 38138TIP3 OH285312 9.613 6.785 2.479 -0.2766 0.6394 -0.2083 38138TIP3 H185313 9.625 6.818 2.390 -1.5116 1.2507 -0.1640 38138TIP3 H285314 9.614 6.690 2.469 -0.7398 0.6978 -0.9358 38139TIP3 OH285315 8.888 7.855 0.403 0.6772 0.2934 -0.3379 38139TIP3 H185316 8.796 7.876 0.392 0.8541 0.3703 -1.9190 38139TIP3 H285317 8.924 7.930 0.451 0.1311 0.7618 -0.6544 38140TIP3 OH285318 4.016 8.800 14.642 0.8281 -0.1585 0.0975 38140TIP3 H185319 4.105 8.790 14.609 -0.0746 -0.5625 -2.4211 38140TIP3 H285320 4.027 8.848 14.724 3.2653 0.9959 -0.7932 38141TIP3 OH285321 4.565 2.768 2.524 -0.0091 -0.1030 -0.3686 38141TIP3 H185322 4.549 2.680 2.558 0.3647 -0.8555 -2.0409 38141TIP3 H285323 4.602 2.754 2.437 -0.7653 1.7200 -1.0339 38142TIP3 OH285324 7.228 3.424 4.049 -0.1429 -0.4894 -0.1517 38142TIP3 H185325 7.161 3.426 3.980 0.2384 -1.7037 -0.5876 38142TIP3 H285326 7.192 3.479 4.119 -2.2249 -2.1444 0.1736 38143TIP3 OH285327 1.371 0.969 6.281 0.3261 0.4633 -0.1045 38143TIP3 H185328 1.358 1.064 6.272 0.4537 0.7347 1.9247 38143TIP3 H285329 1.467 0.958 6.284 0.3094 0.4578 0.9143 38144TIP3 OH285330 10.159 8.023 1.859 0.4677 -0.0666 -0.1907 38144TIP3 H185331 10.163 7.927 1.855 0.4879 -0.0837 0.1992 38144TIP3 H285332 10.075 8.042 1.901 1.1883 0.0342 1.2879 38145TIP3 OH285333 8.125 2.495 11.780 0.3436 0.1545 -0.2604 38145TIP3 H185334 8.217 2.468 11.783 0.8158 1.6398 -0.5835 38145TIP3 H285335 8.106 2.506 11.687 0.6843 2.4745 -0.1119 38146TIP3 OH285336 5.719 4.261 13.611 -0.1304 0.1758 -0.2334 38146TIP3 H185337 5.803 4.279 13.653 0.5251 -0.6633 -1.1281 38146TIP3 H285338 5.676 4.198 13.669 1.5443 -2.4072 -1.5734 38147TIP3 OH285339 10.090 2.693 0.807 -0.0625 0.2048 0.7547 38147TIP3 H185340 10.087 2.601 0.831 1.8208 0.2375 1.2786 38147TIP3 H285341 10.046 2.738 0.879 -1.7434 -0.3049 0.0942 38148TIP3 OH285342 7.628 10.757 14.784 0.0157 -0.1061 0.0973 38148TIP3 H185343 7.637 10.832 14.725 -0.4626 0.7118 1.0267 38148TIP3 H285344 7.715 10.717 14.786 0.1205 0.0615 -0.8804 38149TIP3 OH285345 11.934 8.428 11.563 -0.3083 -0.5442 0.6795 38149TIP3 H185346 11.901 8.464 11.481 2.4127 -0.6612 -0.5617 38149TIP3 H285347 11.881 8.471 11.631 -0.6972 1.7944 -0.9832 38150TIP3 OH285348 5.216 0.274 11.321 0.2438 -0.5076 0.3370 38150TIP3 H185349 5.287 0.326 11.358 0.5158 -0.2316 -0.5519 38150TIP3 H285350 5.255 0.186 11.311 1.1798 0.1064 -2.0721 38151TIP3 OH285351 4.342 3.980 13.952 -0.2320 -0.7150 -0.3372 38151TIP3 H185352 4.404 3.996 14.024 -0.6931 -1.8308 0.3192 38151TIP3 H285353 4.387 4.015 13.875 0.6738 -0.3519 0.3268 38152TIP3 OH285354 9.469 11.440 0.822 -0.2366 0.2363 -0.0639 38152TIP3 H185355 9.486 11.522 0.776 -3.7986 1.2960 0.2153 38152TIP3 H285356 9.431 11.466 0.906 0.3771 -1.7185 0.8930 38153TIP3 OH285357 5.256 10.136 2.667 0.0569 0.0336 -0.0191 38153TIP3 H185358 5.317 10.102 2.603 -0.5776 -0.0662 -0.5807 38153TIP3 H285359 5.195 10.064 2.683 -1.3509 0.8895 -1.2799 38154TIP3 OH285360 10.595 6.853 13.250 -0.1942 0.0340 0.1018 38154TIP3 H185361 10.603 6.947 13.262 -0.5901 -0.1608 2.3444 38154TIP3 H285362 10.503 6.840 13.227 -0.6254 0.0775 1.6977 38155TIP3 OH285363 3.074 4.788 13.596 0.2523 -0.1169 0.2862 38155TIP3 H185364 3.112 4.867 13.633 1.2935 -1.0035 1.1785 38155TIP3 H285365 3.122 4.773 13.515 -0.1778 0.3312 -0.0606 38156TIP3 OH285366 5.255 1.190 12.637 -0.4499 0.0221 0.6672 38156TIP3 H185367 5.198 1.127 12.593 -0.9844 -0.4779 2.0137 38156TIP3 H285368 5.197 1.263 12.661 -0.1989 0.2134 0.7002 38157TIP3 OH285369 8.257 10.517 5.466 0.5667 0.1560 0.0725 38157TIP3 H185370 8.195 10.501 5.538 1.0870 -0.9025 0.3077 38157TIP3 H285371 8.308 10.436 5.460 0.7858 0.3708 -1.2518 38158TIP3 OH285372 10.756 5.805 4.106 -0.3128 -0.1303 0.7703 38158TIP3 H185373 10.675 5.813 4.055 -2.1618 -3.3633 2.8337 38158TIP3 H285374 10.802 5.731 4.066 2.3903 2.3976 -1.1267 38159TIP3 OH285375 9.564 4.531 14.078 -0.3243 -0.0519 -0.1046 38159TIP3 H185376 9.470 4.531 14.060 -0.0730 1.0057 -1.6556 38159TIP3 H285377 9.581 4.618 14.115 0.1198 0.0245 -0.4724 38160TIP3 OH285378 8.687 1.249 2.343 0.7555 0.3815 -0.0297 38160TIP3 H185379 8.624 1.321 2.344 -0.2487 -0.4499 1.7573 38160TIP3 H285380 8.644 1.180 2.293 0.9253 0.3641 -0.1538 38161TIP3 OH285381 12.042 2.131 12.605 0.2768 -0.4305 0.0729 38161TIP3 H185382 11.953 2.160 12.582 0.8642 0.4802 -1.1884 38161TIP3 H285383 12.033 2.094 12.693 -1.5193 -1.2214 -0.3954 38162TIP3 OH285384 6.163 10.248 11.685 0.4778 0.2581 -0.8765 38162TIP3 H185385 6.203 10.324 11.728 -2.7471 2.4002 -1.3567 38162TIP3 H285386 6.070 10.269 11.681 -0.5794 -3.7389 -1.1482 38163TIP3 OH285387 10.897 4.150 11.002 0.0999 -0.1390 1.0760 38163TIP3 H185388 10.836 4.161 11.075 -0.3173 -0.6085 0.7986 38163TIP3 H285389 10.867 4.072 10.957 0.9942 -0.4669 1.0185 38164TIP3 OH285390 2.906 5.671 10.905 -0.6128 -0.1630 0.2741 38164TIP3 H185391 2.827 5.644 10.952 -0.9524 1.7318 0.8865 38164TIP3 H285392 2.949 5.734 10.964 -0.1648 1.0019 -1.2236 38165TIP3 OH285393 5.960 11.564 9.695 0.6771 -0.4984 0.2457 38165TIP3 H185394 5.960 11.509 9.617 -0.5217 -0.5331 0.2475 38165TIP3 H285395 5.931 11.506 9.765 -0.0140 -0.0292 0.3606 38166TIP3 OH285396 9.632 10.411 5.161 -0.2032 -0.4258 0.8013 38166TIP3 H185397 9.545 10.372 5.161 -0.4825 0.1797 1.4586 38166TIP3 H285398 9.625 10.486 5.220 0.9445 -0.7728 1.4059 38167TIP3 OH285399 5.282 0.740 2.818 -0.0168 0.5140 0.4109 38167TIP3 H185400 5.350 0.777 2.762 -0.0378 -0.7031 -0.4511 38167TIP3 H285401 5.223 0.695 2.757 -1.4352 1.2787 1.1685 38168TIP3 OH285402 8.360 0.777 9.541 -0.3211 -0.0772 -0.3382 38168TIP3 H185403 8.441 0.727 9.531 -0.9362 -1.5341 1.4634 38168TIP3 H285404 8.291 0.713 9.531 -1.2074 0.7755 0.1658 38169TIP3 OH285405 2.569 0.835 2.913 0.7031 -0.2717 0.1836 38169TIP3 H185406 2.663 0.848 2.905 0.6038 0.9960 0.8077 38169TIP3 H285407 2.550 0.854 3.005 0.0114 -1.7204 0.3647 38170TIP3 OH285408 2.655 9.003 14.934 -0.4877 -0.3780 0.7284 38170TIP3 H185409 2.717 9.066 14.898 -1.0266 -0.8092 -1.0565 38170TIP3 H285410 2.709 8.930 14.964 -0.1306 -1.0719 -1.4664 38171TIP3 OH285411 0.768 11.626 10.651 1.0899 -0.4189 0.2257 38171TIP3 H185412 0.739 11.623 10.742 0.3587 -0.8405 -0.0162 38171TIP3 H285413 0.765 11.535 10.622 -0.0287 -0.1353 -0.6276 38172TIP3 OH285414 8.366 10.423 9.677 -0.0078 0.7161 -0.0005 38172TIP3 H185415 8.462 10.422 9.677 0.0456 -1.9082 0.1444 38172TIP3 H285416 8.342 10.374 9.756 -1.4335 0.3596 -0.6224 38173TIP3 OH285417 7.389 10.408 3.831 0.6038 -0.2337 -0.0804 38173TIP3 H185418 7.364 10.340 3.893 -1.1656 0.6339 0.2414 38173TIP3 H285419 7.328 10.480 3.850 1.0136 0.6169 -1.8145 38174TIP3 OH285420 7.429 2.802 9.657 -0.6893 -0.0563 -0.0269 38174TIP3 H185421 7.492 2.782 9.727 -1.0785 0.4658 0.4790 38174TIP3 H285422 7.376 2.873 9.692 -1.0283 0.0680 -0.7790 38175TIP3 OH285423 10.587 1.150 15.418 -0.0498 0.1726 -0.4711 38175TIP3 H185424 10.567 1.095 15.343 1.1817 -1.5792 0.4228 38175TIP3 H285425 10.547 1.105 0.031 1.8249 -0.0893 0.4279 38176TIP3 OH285426 0.093 10.325 4.189 0.2630 -0.0102 0.4710 38176TIP3 H185427 0.079 10.394 4.124 -1.0105 1.0833 1.8311 38176TIP3 H285428 0.016 10.268 4.179 -0.5573 0.8213 1.7565 38177TIP3 OH285429 11.066 8.021 4.787 -0.3935 -0.2397 0.3118 38177TIP3 H185430 11.017 8.099 4.812 -1.1005 -0.3573 -0.6648 38177TIP3 H285431 11.090 7.979 4.870 0.7787 1.4707 0.8907 38178TIP3 OH285432 7.630 6.607 12.588 0.5809 0.0136 -0.0967 38178TIP3 H185433 7.694 6.586 12.655 -0.2727 0.0866 0.7625 38178TIP3 H285434 7.616 6.701 12.596 1.0001 0.1532 -0.8692 38179TIP3 OH285435 7.017 4.859 1.340 0.3834 -0.1082 0.0860 38179TIP3 H185436 6.945 4.827 1.284 0.0794 -0.4074 0.6384 38179TIP3 H285437 6.989 4.947 1.367 0.8312 0.3033 -0.7511 38180TIP3 OH285438 8.140 11.580 14.564 -0.2549 0.5182 -0.1509 38180TIP3 H185439 8.144 11.486 14.581 1.2918 0.6385 0.3284 38180TIP3 H285440 8.198 11.619 14.629 -1.2325 1.8685 -0.0401 38181TIP3 OH285441 3.049 2.427 14.050 -0.5810 0.1370 0.1407 38181TIP3 H185442 3.092 2.482 13.985 -0.4182 -1.5819 -1.2821 38181TIP3 H285443 2.956 2.430 14.027 -0.7751 0.9719 0.9820 38182TIP3 OH285444 5.931 3.864 4.759 0.1997 -0.1793 -0.0907 38182TIP3 H185445 5.948 3.840 4.668 2.5923 -0.5893 0.4203 38182TIP3 H285446 5.904 3.956 4.754 -0.3504 -0.3736 -1.2374 38183TIP3 OH285447 1.174 6.704 4.782 -0.0221 -0.2591 0.2390 38183TIP3 H185448 1.146 6.737 4.697 -0.2565 -0.5042 0.2193 38183TIP3 H285449 1.167 6.780 4.840 -0.5635 -0.2681 0.1946 38184TIP3 OH285450 8.763 10.676 1.432 -0.3295 0.0418 -0.5200 38184TIP3 H185451 8.791 10.601 1.379 -3.7608 -2.0704 0.3804 38184TIP3 H285452 8.804 10.661 1.517 -2.0190 -1.7004 0.0689 38185TIP3 OH285453 3.951 1.961 12.627 0.2774 -0.1614 -0.1595 38185TIP3 H185454 4.038 2.001 12.629 1.5540 -2.7368 -0.6446 38185TIP3 H285455 3.947 1.907 12.706 -2.0657 2.0104 1.3762 38186TIP3 OH285456 4.192 4.635 13.530 -0.0546 -0.4821 -0.7916 38186TIP3 H185457 4.110 4.639 13.480 -0.5394 -0.2975 0.0020 38186TIP3 H285458 4.179 4.563 13.591 1.0461 -1.5695 -1.7904 38187TIP3 OH285459 2.296 3.752 3.407 -0.2462 0.4600 0.1044 38187TIP3 H185460 2.275 3.809 3.480 -0.3895 1.5341 -0.7472 38187TIP3 H285461 2.313 3.666 3.447 -1.1621 0.8086 1.3048 38188TIP3 OH285462 6.480 9.966 10.209 0.4078 -0.8526 -0.1663 38188TIP3 H185463 6.542 9.985 10.279 -0.0275 -0.1135 0.0281 38188TIP3 H285464 6.402 9.933 10.255 0.6456 -1.7946 -0.4083 38189TIP3 OH285465 5.103 2.778 10.411 -0.3666 -0.8677 0.1079 38189TIP3 H185466 5.112 2.690 10.376 -2.0879 -0.6421 -1.0169 38189TIP3 H285467 5.042 2.770 10.484 -1.2597 -0.4789 -0.5862 38190TIP3 OH285468 7.395 3.403 2.613 -0.1200 0.6163 -0.0690 38190TIP3 H185469 7.401 3.496 2.592 -0.4644 1.1430 1.9473 38190TIP3 H285470 7.372 3.401 2.706 0.4552 -1.4954 0.0782 38191TIP3 OH285471 5.887 9.258 15.257 0.6998 -0.4940 -0.4692 38191TIP3 H185472 5.973 9.276 15.219 1.9351 1.0929 2.7158 38191TIP3 H285473 5.905 9.200 15.332 -0.8863 0.3525 0.6222 38192TIP3 OH285474 1.347 3.073 1.654 -0.3820 -0.7024 0.0146 38192TIP3 H185475 1.318 2.984 1.635 1.0489 -1.1553 -0.1188 38192TIP3 H285476 1.442 3.067 1.661 -0.0419 1.1886 -2.0142 38193TIP3 OH285477 0.656 10.065 9.881 0.3735 -0.1302 -0.3884 38193TIP3 H185478 0.712 10.126 9.928 1.4181 -0.7851 -0.7712 38193TIP3 H285479 0.702 10.047 9.799 -0.8114 0.0006 -1.1227 38194TIP3 OH285480 3.141 11.822 10.814 0.2439 -0.1761 0.3834 38194TIP3 H185481 3.143 11.775 10.731 0.3764 0.5876 -0.0592 38194TIP3 H285482 3.119 11.755 10.879 0.8598 -0.9294 -0.1603 38195TIP3 OH285483 8.354 12.122 4.003 0.1472 -0.0155 0.4267 38195TIP3 H185484 8.299 12.077 4.067 0.8696 -1.8235 -0.1685 38195TIP3 H285485 8.441 12.087 4.018 0.7148 1.1050 -0.1707 38196TIP3 OH285486 1.126 5.792 12.229 0.0272 0.2933 0.1792 38196TIP3 H185487 1.086 5.714 12.192 1.8578 0.7435 -3.1267 38196TIP3 H285488 1.196 5.759 12.285 1.0156 -0.4868 -1.4719 38197TIP3 OH285489 9.930 0.257 0.212 0.3061 1.0679 0.2868 38197TIP3 H185490 9.937 0.298 0.298 2.7422 1.0392 0.1831 38197TIP3 H285491 9.893 0.171 0.228 -1.2950 1.8609 1.0011 38198TIP3 OH285492 4.611 11.477 14.295 -0.5480 -0.2613 0.1359 38198TIP3 H185493 4.625 11.562 14.336 0.1514 -0.1668 -0.2831 38198TIP3 H285494 4.517 11.461 14.306 -0.3643 -0.3263 1.8940 38199TIP3 OH285495 9.126 6.697 13.798 0.1649 -0.2366 0.6975 38199TIP3 H185496 9.100 6.770 13.853 -0.0601 -0.0429 0.3347 38199TIP3 H285497 9.154 6.738 13.716 -0.7100 -0.6015 0.2039 38200TIP3 OH285498 6.792 0.615 10.990 0.1331 0.4521 -0.2267 38200TIP3 H185499 6.851 0.685 10.961 -1.1391 1.8563 0.4691 38200TIP3 H285500 6.797 0.549 10.920 -2.3476 3.4270 -3.5884 38201TIP3 OH285501 5.561 3.448 0.200 -0.1620 0.7003 0.3032 38201TIP3 H185502 5.579 3.357 0.222 -0.3058 1.1822 2.6667 38201TIP3 H285503 5.632 3.473 0.141 1.1959 -0.3044 1.4539 38202TIP3 OH285504 11.111 2.322 4.960 0.3819 -0.3820 0.1097 38202TIP3 H185505 11.196 2.328 5.003 1.3263 0.2099 -1.7633 38202TIP3 H285506 11.064 2.401 4.986 0.8486 -0.1498 0.2400 38203TIP3 OH285507 4.351 1.994 11.137 0.1005 -0.2633 -0.6233 38203TIP3 H185508 4.428 2.031 11.180 1.6644 -0.6891 -2.8980 38203TIP3 H285509 4.304 2.069 11.101 1.7625 -0.1790 -2.8079 38204TIP3 OH285510 11.164 1.368 12.731 0.7355 -0.1215 0.2116 38204TIP3 H185511 11.216 1.288 12.737 2.2521 0.6647 -1.6831 38204TIP3 H285512 11.087 1.350 12.785 1.5605 -2.4233 0.7276 38205TIP3 OH285513 0.959 5.919 13.628 0.0061 1.0277 0.9887 38205TIP3 H185514 0.971 5.836 13.583 1.4683 1.3354 0.7591 38205TIP3 H285515 0.951 5.895 13.721 -1.3307 0.5215 0.7542 38206TIP3 OH285516 9.428 8.805 11.798 0.2327 0.6596 0.1122 38206TIP3 H185517 9.429 8.710 11.807 -0.5379 0.3877 -1.9618 38206TIP3 H285518 9.375 8.821 11.720 2.1547 2.6661 -0.9009 38207TIP3 OH285519 5.321 2.810 14.724 0.4931 -0.0158 -0.3799 38207TIP3 H185520 5.371 2.862 14.786 3.4828 -1.6415 -1.2097 38207TIP3 H285521 5.304 2.869 14.650 -1.3864 1.3566 1.0600 38208TIP3 OH285522 4.166 5.888 12.896 0.7111 0.0290 0.1946 38208TIP3 H185523 4.085 5.921 12.858 0.7543 -1.8568 -1.7603 38208TIP3 H285524 4.139 5.816 12.953 0.9684 -0.3501 -0.1549 38209TIP3 OH285525 11.672 11.807 2.223 0.1972 -0.5935 -0.4890 38209TIP3 H185526 11.615 11.860 2.168 1.0511 -1.3987 -2.2094 38209TIP3 H285527 11.687 11.727 2.174 0.7179 -1.5046 1.0826 38210TIP3 OH285528 4.797 5.059 1.041 0.0285 0.1410 -0.2707 38210TIP3 H185529 4.877 5.093 1.082 -0.7236 -0.2143 1.5973 38210TIP3 H285530 4.735 5.131 1.048 -0.6181 -0.4944 0.8205 38211TIP3 OH285531 3.258 7.952 4.406 -0.3349 0.2588 -0.2469 38211TIP3 H185532 3.166 7.948 4.432 -0.2935 0.3319 -0.0873 38211TIP3 H285533 3.265 8.034 4.357 0.2196 1.6632 2.0374 38212TIP3 OH285534 10.931 6.180 10.730 0.7178 0.2154 -0.6101 38212TIP3 H185535 10.858 6.242 10.740 -1.9935 -2.1288 -3.7857 38212TIP3 H285536 11.009 6.235 10.738 -1.4209 3.6734 -1.0464 38213TIP3 OH285537 10.299 2.884 10.385 -0.3137 0.0234 0.1197 38213TIP3 H185538 10.345 2.832 10.319 1.5696 0.5806 0.9303 38213TIP3 H285539 10.241 2.821 10.428 -0.9736 -0.5185 -1.4889 38214TIP3 OH285540 0.973 10.995 13.063 0.5025 0.0464 -0.0575 38214TIP3 H185541 0.981 10.956 12.976 -1.1126 -1.6025 0.4650 38214TIP3 H285542 0.884 11.029 13.066 0.6724 0.4432 0.8304 38215TIP3 OH285543 10.587 2.873 15.336 -0.0166 0.2601 -0.3373 38215TIP3 H185544 10.569 2.851 15.244 -1.1834 3.4853 -1.0103 38215TIP3 H285545 10.680 2.897 15.337 -0.2653 1.2729 -0.9295 38216TIP3 OH285546 7.627 2.294 13.077 -0.1711 0.4055 -0.6839 38216TIP3 H185547 7.723 2.290 13.079 -0.1812 0.0457 0.9096 38216TIP3 H285548 7.602 2.290 13.169 -1.6380 3.1797 -0.8577 38217TIP3 OH285549 10.776 0.162 1.715 -0.2873 -0.0081 0.6512 38217TIP3 H185550 10.775 0.071 1.685 -1.7178 0.1532 0.1529 38217TIP3 H285551 10.862 0.172 1.758 0.3508 -1.2549 -0.2764 38218TIP3 OH285552 8.508 10.122 10.255 -0.1862 0.3012 0.6049 38218TIP3 H185553 8.489 10.171 10.335 0.9906 -0.7240 1.5677 38218TIP3 H285554 8.579 10.171 10.213 -0.7522 0.7981 0.2291 38219TIP3 OH285555 4.425 9.116 10.326 -0.2676 -0.3924 0.1023 38219TIP3 H185556 4.502 9.153 10.283 -0.2735 1.5611 1.6568 38219TIP3 H285557 4.352 9.166 10.291 -0.4176 0.2409 1.2745 38220TIP3 OH285558 8.370 6.814 13.606 -0.0680 0.0090 0.1225 38220TIP3 H185559 8.398 6.727 13.633 1.3483 0.5881 0.5715 38220TIP3 H285560 8.445 6.870 13.622 -1.5041 1.6566 1.4840 38221TIP3 OH285561 5.399 5.518 2.783 0.6396 0.0876 0.5263 38221TIP3 H185562 5.351 5.568 2.849 -0.8891 -1.4965 0.6930 38221TIP3 H285563 5.476 5.485 2.829 -0.2506 -0.7368 1.4914 38222TIP3 OH285564 6.263 12.010 2.535 -0.2175 0.8161 0.2791 38222TIP3 H185565 6.350 12.019 2.497 -0.4741 -1.9848 -1.1586 38222TIP3 H285566 6.276 11.952 2.610 -0.9599 -0.5345 -0.6054 38223TIP3 OH285567 8.801 6.633 13.793 0.3970 -0.0031 0.5952 38223TIP3 H185568 8.842 6.715 13.764 -0.3859 0.4344 0.7156 38223TIP3 H285569 8.775 6.650 13.883 0.2226 -0.3858 0.6183 38224TIP3 OH285570 10.190 7.925 3.630 -0.0207 0.5404 0.6685 38224TIP3 H185571 10.111 7.971 3.659 0.8698 3.7582 -1.4203 38224TIP3 H285572 10.261 7.967 3.679 0.5625 -1.6959 1.8565 38225TIP3 OH285573 12.088 6.755 4.265 -0.2274 -0.7615 0.4542 38225TIP3 H185574 12.087 6.663 4.241 -0.3703 -0.9491 1.1573 38225TIP3 H285575 12.019 6.795 4.212 0.9523 -0.7238 -1.0995 38226TIP3 OH285576 6.123 4.263 2.642 0.0209 0.1628 -0.6107 38226TIP3 H185577 6.212 4.229 2.637 -0.8082 -2.0430 -1.6128 38226TIP3 H285578 6.127 4.349 2.601 1.3967 -0.5540 -2.0581 38227TIP3 OH285579 8.505 4.836 10.099 -0.2216 -0.2732 -0.0169 38227TIP3 H185580 8.554 4.914 10.074 -0.1689 -0.2840 0.0527 38227TIP3 H285581 8.492 4.788 10.017 -0.8175 0.1264 -0.1597 38228TIP3 OH285582 5.022 3.319 10.131 -0.3509 -0.1985 0.2566 38228TIP3 H185583 5.042 3.401 10.177 -1.7829 0.6149 -0.4984 38228TIP3 H285584 4.981 3.347 10.049 -2.1776 -1.6615 0.5979 38229TIP3 OH285585 9.057 10.610 13.343 -0.0220 0.3502 -0.1250 38229TIP3 H185586 9.055 10.702 13.317 1.6687 1.5026 3.1507 38229TIP3 H285587 9.132 10.573 13.297 0.5025 1.1985 0.0299 38230TIP3 OH285588 3.476 8.326 5.594 0.3347 0.5127 0.4531 38230TIP3 H185589 3.566 8.295 5.606 1.1023 1.9264 -1.2310 38230TIP3 H285590 3.472 8.407 5.644 -0.5405 -0.3317 1.8253 38231TIP3 OH285591 11.533 5.632 12.255 -0.7193 0.0853 -0.2292 38231TIP3 H185592 11.592 5.662 12.323 -1.3978 1.6949 -0.3149 38231TIP3 H285593 11.456 5.689 12.262 -1.3651 -0.5741 -1.4823 38232TIP3 OH285594 9.423 7.610 10.128 0.0461 -0.3402 -0.4021 38232TIP3 H185595 9.452 7.698 10.149 0.6273 -0.9102 1.3608 38232TIP3 H285596 9.495 7.572 10.077 0.5907 -0.3808 0.3876 38233TIP3 OH285597 1.988 1.742 14.412 0.5593 0.4472 -0.3259 38233TIP3 H185598 1.948 1.809 14.467 -1.8401 0.7663 -2.2367 38233TIP3 H285599 2.032 1.791 14.343 -1.4938 0.1990 -1.9266 38234TIP3 OH285600 10.740 7.459 5.193 -0.0584 -0.2617 -0.2805 38234TIP3 H185601 10.729 7.381 5.248 -0.3654 0.3531 0.5423 38234TIP3 H285602 10.818 7.441 5.141 1.4388 -0.0373 1.7879 38235TIP3 OH285603 6.105 10.568 1.106 0.2854 -0.3649 -0.1721 38235TIP3 H185604 6.195 10.582 1.076 0.4096 -1.4238 -0.3270 38235TIP3 H285605 6.093 10.473 1.103 -0.9165 -0.2240 -0.3658 38236TIP3 OH285606 7.627 1.515 9.024 -0.0615 -0.6004 0.3630 38236TIP3 H185607 7.560 1.464 8.977 0.3465 -0.1015 -0.7991 38236TIP3 H285608 7.622 1.602 8.984 0.2000 -0.1119 1.3750 38237TIP3 OH285609 6.515 1.247 1.797 0.2496 0.2458 0.0340 38237TIP3 H185610 6.430 1.289 1.782 0.3373 0.2710 -0.3879 38237TIP3 H285611 6.495 1.171 1.851 -0.1671 -0.3112 -0.8981 38238TIP3 OH285612 4.272 1.930 12.289 -0.5302 -0.0770 -0.5408 38238TIP3 H185613 4.181 1.956 12.277 -0.2998 0.6251 -0.8711 38238TIP3 H285614 4.278 1.844 12.247 -1.1428 -0.3380 -0.1020 38239TIP3 OH285615 6.456 3.848 15.334 -0.3219 -0.0449 -0.4312 38239TIP3 H185616 6.369 3.884 15.317 0.2823 0.3769 -3.0033 38239TIP3 H285617 6.472 3.787 15.262 1.3508 -0.4434 0.2272 38240TIP3 OH285618 11.030 4.880 3.076 0.3447 -0.2428 -0.3113 38240TIP3 H185619 11.031 4.796 3.030 -0.3417 -1.2577 1.4119 38240TIP3 H285620 11.117 4.888 3.114 0.7498 0.3588 -1.3163 38241TIP3 OH285621 10.187 11.469 0.013 -0.8280 0.3738 -0.3025 38241TIP3 H185622 10.113 11.502 15.424 -1.4110 -0.9007 -0.3121 38241TIP3 H285623 10.255 11.536 0.002 -1.5355 0.9497 -1.3430 38242TIP3 OH285624 3.453 8.114 15.394 0.3690 -0.3214 0.0403 38242TIP3 H185625 3.446 8.093 0.026 0.5843 -0.4223 0.0348 38242TIP3 H285626 3.368 8.093 15.358 -0.3566 1.4687 0.5614 38243TIP3 OH285627 9.696 4.084 11.439 0.0504 -0.1033 -0.3508 38243TIP3 H185628 9.760 4.056 11.504 -0.9102 -2.1011 -0.1884 38243TIP3 H285629 9.736 4.063 11.354 -0.3690 -1.4696 -0.2466 38244TIP3 OH285630 9.495 5.140 11.841 -0.1735 0.1916 0.0846 38244TIP3 H185631 9.420 5.189 11.876 0.8205 1.2563 0.8184 38244TIP3 H285632 9.526 5.088 11.916 0.7413 0.9448 0.2541 38245TIP3 OH285633 4.397 8.257 11.914 -0.1013 0.0980 0.6358 38245TIP3 H185634 4.482 8.245 11.870 0.1049 1.8851 0.4798 38245TIP3 H285635 4.388 8.352 11.923 -2.1929 -0.0360 0.4663 38246TIP3 OH285636 3.272 0.059 10.228 -0.3579 0.6121 0.4165 38246TIP3 H185637 3.316 0.085 10.309 0.9244 0.9684 -0.3707 38246TIP3 H285638 3.318 0.106 10.159 -0.1905 -1.1115 -0.7200 38247TIP3 OH285639 9.011 8.283 1.673 0.1824 0.5690 -0.0266 38247TIP3 H185640 9.091 8.232 1.665 -0.9646 -1.6030 1.4195 38247TIP3 H285641 9.033 8.353 1.734 0.5459 -1.0811 1.8284 38248TIP3 OH285642 6.446 9.922 5.187 0.1142 -0.1472 0.4364 38248TIP3 H185643 6.502 9.863 5.237 1.3054 -0.2246 -0.9459 38248TIP3 H285644 6.365 9.926 5.238 1.6516 0.7191 3.0079 38249TIP3 OH285645 7.612 9.704 13.096 -0.1290 0.1562 1.0782 38249TIP3 H185646 7.567 9.787 13.080 0.2814 0.4224 1.2898 38249TIP3 H285647 7.591 9.650 13.019 -2.8678 -0.6620 2.2814 38250TIP3 OH285648 11.600 9.783 2.705 -0.3336 -0.2277 0.2067 38250TIP3 H185649 11.658 9.850 2.742 -0.3276 -0.3651 0.4400 38250TIP3 H285650 11.513 9.823 2.708 -0.4271 -0.4762 0.9398 38251TIP3 OH285651 12.005 0.040 15.397 0.1376 0.4310 0.3958 38251TIP3 H185652 12.091 0.026 15.439 -0.0329 0.5199 0.7761 38251TIP3 H285653 12.021 0.110 15.334 0.7200 -0.6182 -0.6654 38252TIP3 OH285654 0.670 0.814 1.052 0.1483 0.2040 0.4022 38252TIP3 H185655 0.596 0.760 1.079 0.2685 0.5704 1.4991 38252TIP3 H285656 0.728 0.754 1.006 -0.7848 -0.1047 -0.4018 38253TIP3 OH285657 11.531 1.214 2.307 0.6063 -0.1317 -0.0997 38253TIP3 H185658 11.501 1.144 2.249 1.0323 0.0549 -0.5563 38253TIP3 H285659 11.459 1.226 2.369 -0.1274 0.0737 -0.9579 38254TIP3 OH285660 0.323 3.148 11.830 0.2466 0.4876 0.1412 38254TIP3 H185661 0.262 3.209 11.873 -0.2984 1.0236 -1.3171 38254TIP3 H285662 0.308 3.064 11.873 -0.8946 0.8127 0.4075 38255TIP3 OH285663 7.819 5.617 15.049 0.4388 -0.0793 -0.2238 38255TIP3 H185664 7.766 5.648 15.123 0.5585 -0.5806 0.0755 38255TIP3 H285665 7.754 5.593 14.982 0.3657 1.5481 -0.7657 38256TIP3 OH285666 2.413 3.090 5.513 -0.1893 0.3203 -0.5757 38256TIP3 H185667 2.406 3.185 5.516 0.0466 0.3863 -1.6974 38256TIP3 H285668 2.397 3.062 5.603 -2.1087 1.3017 -0.5602 38257TIP3 OH285669 9.798 0.691 12.706 0.0868 -0.2313 0.0522 38257TIP3 H185670 9.808 0.747 12.629 0.4222 -0.3648 -0.0041 38257TIP3 H285671 9.774 0.752 12.776 -0.0815 -0.0905 -0.1253 38258TIP3 OH285672 4.353 0.695 0.316 0.3080 0.3076 -0.7597 38258TIP3 H185673 4.392 0.646 0.389 1.7136 0.8508 -1.1147 38258TIP3 H285674 4.269 0.724 0.350 -0.0309 -1.3099 -0.1236 38259TIP3 OH285675 10.454 0.569 0.204 0.3164 0.2117 0.3977 38259TIP3 H185676 10.385 0.590 0.267 0.5244 -0.0105 0.6978 38259TIP3 H285677 10.422 0.605 0.121 -1.1582 -1.6978 0.0628 38260TIP3 OH285678 6.472 2.049 1.209 0.6117 0.7964 -0.8058 38260TIP3 H185679 6.440 2.129 1.250 -0.2041 1.3342 -2.4250 38260TIP3 H285680 6.393 2.001 1.185 1.0909 -0.0492 -0.7268 38261TIP3 OH285681 5.033 4.722 3.480 -0.3155 0.3180 0.4552 38261TIP3 H185682 5.065 4.692 3.565 1.5236 -2.9171 -1.1744 38261TIP3 H285683 5.111 4.752 3.434 -0.5638 -1.4883 -1.3054 38262TIP3 OH285684 10.257 4.982 11.704 -0.1574 -0.3765 -0.0133 38262TIP3 H185685 10.162 4.989 11.695 -0.2019 -0.1157 0.5750 38262TIP3 H285686 10.292 5.002 11.617 -0.5907 0.7512 0.0536 38263TIP3 OH285687 9.534 0.995 11.747 -0.0005 0.2405 0.2700 38263TIP3 H185688 9.512 1.087 11.763 -0.4004 -0.0179 1.2391 38263TIP3 H285689 9.621 0.985 11.786 0.4147 0.4086 -0.5832 38264TIP3 OH285690 1.116 6.563 5.013 0.3119 0.0829 0.0015 38264TIP3 H185691 1.163 6.646 5.027 0.6047 0.0500 -0.7613 38264TIP3 H285692 1.067 6.576 4.932 -1.4459 0.2974 1.0495 38265TIP3 OH285693 3.871 1.872 15.296 0.4778 -0.2993 0.1648 38265TIP3 H185694 3.833 1.875 15.209 -2.7141 0.4615 1.4652 38265TIP3 H285695 3.843 1.788 15.332 -0.8889 0.6689 1.4810 38266TIP3 OH285696 11.850 6.634 10.835 -0.0266 -0.6332 0.5612 38266TIP3 H185697 11.926 6.651 10.779 -0.4599 -1.3460 -0.2849 38266TIP3 H285698 11.777 6.630 10.774 -0.5705 -1.0564 1.2301 38267TIP3 OH285699 8.530 6.196 14.506 -0.4517 0.5015 -0.2906 38267TIP3 H185700 8.519 6.228 14.417 0.5489 -0.7077 -0.8822 38267TIP3 H285701 8.623 6.172 14.512 0.1562 2.8878 1.8932 38268TIP3 OH285702 0.341 4.978 11.628 -0.2389 0.0126 0.7221 38268TIP3 H185703 0.308 5.027 11.552 -0.0309 -0.3620 0.3853 38268TIP3 H285704 0.280 4.906 11.638 0.8861 -1.1536 -0.4065 38269TIP3 OH285705 9.962 1.932 3.812 -0.4191 0.3201 0.2699 38269TIP3 H185706 9.891 1.972 3.862 0.1163 0.3154 1.0570 38269TIP3 H285707 10.036 1.931 3.872 0.4214 0.8548 -0.7104 38270TIP3 OH285708 0.711 0.447 2.539 -0.4926 0.2189 0.4860 38270TIP3 H185709 0.779 0.388 2.570 0.6699 1.7392 0.9108 38270TIP3 H285710 0.652 0.390 2.488 0.6203 -1.2689 0.7845 38271TIP3 OH285711 3.269 9.306 5.412 0.3376 -0.5648 0.1623 38271TIP3 H185712 3.269 9.376 5.476 0.8072 -1.1111 0.7695 38271TIP3 H285713 3.351 9.259 5.427 -0.2594 -1.6287 0.1996 38272TIP3 OH285714 12.050 0.579 1.699 0.1694 -0.1940 0.0467 38272TIP3 H185715 12.073 0.583 1.792 0.9141 0.3521 -0.1488 38272TIP3 H285716 11.960 0.547 1.698 -0.5526 1.6751 1.0556 38273TIP3 OH285717 4.140 9.993 0.701 0.1693 -0.2760 0.3576 38273TIP3 H185718 4.102 10.043 0.773 -0.4651 -1.8626 1.1924 38273TIP3 H285719 4.066 9.976 0.642 0.1909 -0.8609 0.4858 38274TIP3 OH285720 0.672 3.494 11.149 -0.2220 -0.1343 0.0603 38274TIP3 H185721 0.638 3.420 11.098 0.2462 -0.8616 0.7935 38274TIP3 H285722 0.766 3.478 11.156 -0.2360 0.1030 0.9172 38275TIP3 OH285723 9.258 2.390 4.531 0.2787 0.9399 -0.0551 38275TIP3 H185724 9.204 2.311 4.532 2.2876 -0.5027 0.6276 38275TIP3 H285725 9.198 2.459 4.504 -1.3764 -0.9404 -1.5642 38276TIP3 OH285726 7.086 4.791 15.128 0.1777 -0.5165 -0.3700 38276TIP3 H185727 7.061 4.829 15.044 0.8354 0.1987 -0.2483 38276TIP3 H285728 7.007 4.799 15.182 0.3449 0.8868 -0.2812 38277TIP3 OH285729 8.765 2.317 3.757 -0.6216 -0.3842 -0.1348 38277TIP3 H185730 8.693 2.262 3.789 -0.7836 0.9279 1.9883 38277TIP3 H285731 8.745 2.404 3.792 2.6091 -0.2237 1.7002 38278TIP3 OH285732 0.142 6.218 10.809 0.4045 0.1326 0.0366 38278TIP3 H185733 0.076 6.282 10.836 0.0803 -0.4889 0.7613 38278TIP3 H285734 0.170 6.248 10.722 -1.8230 -0.3392 -0.9230 38279TIP3 OH285735 6.721 9.285 14.521 0.0056 -0.0866 -0.7638 38279TIP3 H185736 6.770 9.336 14.457 3.4733 2.0699 3.0767 38279TIP3 H285737 6.662 9.349 14.563 -1.2425 -1.1328 -0.8467 38280TIP3 OH285738 10.746 6.313 13.423 -0.3837 0.2018 0.2906 38280TIP3 H185739 10.715 6.371 13.491 -0.8449 -0.4386 0.6332 38280TIP3 H285740 10.823 6.358 13.387 -0.1461 0.5552 1.2060 38281TIP3 OH285741 6.412 11.242 3.683 -0.3606 -0.3172 -0.7446 38281TIP3 H185742 6.376 11.187 3.614 0.8450 0.1056 -1.7423 38281TIP3 H285743 6.413 11.330 3.646 0.6814 -0.1538 -0.3699 38282TIP3 OH285744 9.327 0.067 12.669 -0.2811 0.1725 0.0160 38282TIP3 H185745 9.327 0.144 12.727 0.3448 1.4295 -1.5694 38282TIP3 H285746 9.275 0.002 12.716 -0.4102 1.3842 1.6482 38283TIP3 OH285747 6.678 4.488 1.499 0.1017 -0.0523 -0.6915 38283TIP3 H185748 6.669 4.407 1.550 -1.1748 0.8851 0.6706 38283TIP3 H285749 6.726 4.548 1.556 2.0485 -0.1474 -2.1221 38284TIP3 OH285750 9.375 11.854 12.782 0.1406 0.0104 -0.2859 38284TIP3 H185751 9.417 11.775 12.815 1.6883 1.0737 0.4268 38284TIP3 H285752 9.358 11.907 12.860 -1.4381 0.1486 -0.6850 38285TIP3 OH285753 7.508 4.549 11.613 -0.0450 0.4709 0.5607 38285TIP3 H185754 7.533 4.498 11.690 -2.1798 -0.7168 0.5479 38285TIP3 H285755 7.517 4.487 11.540 0.4198 1.0982 0.0801 38286TIP3 OH285756 5.147 2.301 12.116 0.3795 0.1148 -0.1473 38286TIP3 H185757 5.083 2.306 12.045 0.1692 0.1436 0.0481 38286TIP3 H285758 5.162 2.207 12.128 -1.4318 -0.0192 1.4515 38287TIP3 OH285759 4.526 1.875 2.424 -0.2979 -0.2714 0.3501 38287TIP3 H185760 4.457 1.902 2.364 -0.6140 0.9229 1.1949 38287TIP3 H285761 4.607 1.884 2.374 -0.7037 -1.4684 -0.5794 38288TIP3 OH285762 0.735 2.334 13.529 -0.3528 -0.1601 -0.4776 38288TIP3 H185763 0.643 2.361 13.535 -0.5153 -0.9296 0.7458 38288TIP3 H285764 0.734 2.240 13.546 0.7153 -0.0808 0.0870 38289TIP3 OH285765 1.027 0.535 10.996 0.2090 0.1137 0.2176 38289TIP3 H185766 0.952 0.536 11.055 -1.3006 -0.2621 -1.6007 38289TIP3 H285767 1.080 0.461 11.026 -1.6699 -1.4745 -0.1860 38290TIP3 OH285768 5.085 0.374 2.078 0.1685 -0.0349 0.3490 38290TIP3 H185769 5.163 0.398 2.029 0.4490 1.1084 1.3078 38290TIP3 H285770 5.088 0.278 2.082 0.2995 -0.1393 -1.5311 38291TIP3 OH285771 5.484 2.495 12.358 -0.4324 -0.1513 -0.0418 38291TIP3 H185772 5.480 2.485 12.453 1.2982 0.8424 0.1741 38291TIP3 H285773 5.418 2.562 12.338 -1.9998 -1.5618 0.2095 38292TIP3 OH285774 1.585 11.836 14.178 -0.1205 -0.7326 -0.3309 38292TIP3 H185775 1.670 11.812 14.141 -0.3301 -1.2088 -0.5145 38292TIP3 H285776 1.604 11.859 14.269 0.5051 1.0546 -0.8564 38293TIP3 OH285777 7.893 5.807 1.874 -0.2213 0.2532 -0.1787 38293TIP3 H185778 7.866 5.843 1.789 -1.3239 -1.8819 -0.7957 38293TIP3 H285779 7.866 5.873 1.938 -0.3938 1.3888 -1.3896 38294TIP3 OH285780 2.018 9.860 5.863 -0.3870 -0.4308 0.0088 38294TIP3 H185781 2.001 9.825 5.950 0.4364 1.3085 0.9302 38294TIP3 H285782 2.063 9.789 5.816 2.0123 -0.4211 2.0738 38295TIP3 OH285783 0.218 4.693 4.876 -0.0772 0.2770 -0.4248 38295TIP3 H185784 0.147 4.744 4.837 0.0109 -0.4049 -1.4965 38295TIP3 H285785 0.180 4.656 4.956 -0.8116 0.2206 -0.7949 38296TIP3 OH285786 6.177 6.403 3.080 -0.4238 0.2417 -0.2896 38296TIP3 H185787 6.269 6.431 3.074 -0.6961 1.4765 0.7837 38296TIP3 H285788 6.181 6.308 3.095 0.7680 0.5007 1.3731 38297TIP3 OH285789 12.069 4.098 3.916 0.0175 -0.2098 -0.8079 38297TIP3 H185790 12.060 4.165 3.848 -0.4949 0.7208 0.1585 38297TIP3 H285791 12.094 4.019 3.868 1.8823 0.9496 -1.8496 38298TIP3 OH285792 7.403 8.082 10.694 0.2767 -0.2522 -0.1146 38298TIP3 H185793 7.367 8.006 10.648 -1.9531 0.0788 0.9689 38298TIP3 H285794 7.389 8.155 10.635 1.2777 -0.4486 -0.6248 38299TIP3 OH285795 5.402 10.147 3.621 0.5320 0.2264 -0.3165 38299TIP3 H185796 5.316 10.163 3.660 0.5910 1.3154 -0.6165 38299TIP3 H285797 5.432 10.233 3.591 2.9253 0.3775 2.1823 38300TIP3 OH285798 2.906 1.198 3.490 0.0517 -0.2947 -0.3031 38300TIP3 H185799 2.862 1.227 3.410 -2.0804 -1.3828 0.3806 38300TIP3 H285800 2.849 1.128 3.524 0.4982 0.5758 2.4878 38301TIP3 OH285801 11.289 3.355 5.209 0.0251 -0.0790 -0.2040 38301TIP3 H185802 11.229 3.342 5.283 1.6969 -0.2933 1.1666 38301TIP3 H285803 11.330 3.270 5.195 -0.6819 -0.2020 -1.8148 38302TIP3 OH285804 10.129 0.007 0.026 0.7596 0.2378 -0.2386 38302TIP3 H185805 10.043 0.002 0.067 1.4492 -1.8406 1.1081 38302TIP3 H285806 10.120 0.076 15.421 -0.8551 2.6443 2.2919 38303TIP3 OH285807 0.171 6.383 13.417 0.2103 0.5370 -0.7052 38303TIP3 H185808 0.258 6.343 13.422 0.5369 1.2587 -0.3186 38303TIP3 H285809 0.117 6.320 13.370 0.6738 -0.3948 -0.0096 38304TIP3 OH285810 11.979 0.503 4.578 0.5100 0.1316 -0.1601 38304TIP3 H185811 11.959 0.429 4.636 -2.0943 0.3993 -0.5628 38304TIP3 H285812 12.074 0.513 4.582 0.6717 -1.6160 1.8667 38305TIP3 OH285813 11.922 9.503 10.873 0.7765 0.3937 -0.9393 38305TIP3 H185814 11.965 9.588 10.877 -0.2131 0.8773 -0.2369 38305TIP3 H285815 11.866 9.507 10.795 -1.8010 1.6697 0.8479 38306TIP3 OH285816 4.303 5.506 9.573 -0.2177 0.1807 -0.4480 38306TIP3 H185817 4.244 5.501 9.648 -0.9571 1.2817 -0.9248 38306TIP3 H285818 4.294 5.422 9.529 0.1340 -0.4316 0.6127 38307TIP3 OH285819 10.362 0.415 14.828 0.4622 -0.2763 -0.8026 38307TIP3 H185820 10.359 0.491 14.885 -0.9095 0.9218 -2.3645 38307TIP3 H285821 10.444 0.372 14.850 1.2962 1.6645 0.1440 38308TIP3 OH285822 2.643 4.312 13.993 0.2672 0.1092 0.9819 38308TIP3 H185823 2.663 4.255 14.067 0.5489 -1.2341 -0.0770 38308TIP3 H285824 2.715 4.374 13.990 -0.0807 0.6045 2.2098 38309TIP3 OH285825 3.230 0.584 5.143 -0.3596 -0.2097 -0.2575 38309TIP3 H185826 3.275 0.668 5.151 0.7661 -0.5909 -2.0836 38309TIP3 H285827 3.157 0.590 5.206 -0.0597 1.9447 -0.0381 38310TIP3 OH285828 9.949 10.803 2.087 0.0535 -0.0630 -0.0807 38310TIP3 H185829 9.992 10.883 2.055 0.0965 -0.5761 -1.3650 38310TIP3 H285830 9.958 10.808 2.182 -0.3943 1.7123 -0.0956 38311TIP3 OH285831 11.798 10.770 1.737 0.2146 0.7016 -0.5111 38311TIP3 H185832 11.797 10.858 1.700 1.1145 1.2793 0.7794 38311TIP3 H285833 11.809 10.712 1.661 1.2916 1.7967 -1.2219 38312TIP3 OH285834 1.210 11.638 2.159 -0.1947 0.3907 -0.6853 38312TIP3 H185835 1.119 11.638 2.188 -0.0067 -0.2321 -0.0529 38312TIP3 H285836 1.252 11.706 2.211 -0.2845 0.6616 -0.9606 38313TIP3 OH285837 11.464 9.820 6.085 0.6407 -0.5292 -0.6795 38313TIP3 H185838 11.531 9.866 6.033 0.2707 0.0246 -0.6743 38313TIP3 H285839 11.413 9.890 6.125 1.3415 -0.9455 1.0013 38314TIP3 OH285840 3.200 1.615 4.254 -0.2953 -0.1454 -0.3528 38314TIP3 H185841 3.108 1.644 4.246 -0.5046 -1.0201 -1.2825 38314TIP3 H285842 3.251 1.694 4.234 -0.8561 -0.4469 -3.5917 38315TIP3 OH285843 11.720 4.941 10.647 0.0162 -0.3417 -0.1390 38315TIP3 H185844 11.667 5.009 10.688 0.0058 -0.3650 -0.1140 38315TIP3 H285845 11.765 4.897 10.719 -1.1800 -1.3937 0.0079 38316TIP3 OH285846 9.121 8.123 15.053 0.6660 -0.6464 0.0890 38316TIP3 H185847 9.163 8.134 14.968 0.8708 0.3060 0.3056 38316TIP3 H285848 9.027 8.118 15.034 0.5288 1.6063 -0.0499 38317TIP3 OH285849 2.156 3.236 12.828 -0.4780 0.0091 0.4834 38317TIP3 H185850 2.132 3.145 12.839 -0.9901 0.0232 -0.3942 38317TIP3 H285851 2.129 3.257 12.739 -2.0461 1.5152 1.2462 38318TIP3 OH285852 9.471 5.010 2.049 -0.3926 0.4167 0.0608 38318TIP3 H185853 9.436 5.055 1.972 -0.2742 1.3723 0.5573 38318TIP3 H285854 9.400 4.952 2.077 -0.5361 0.2653 -0.5944 38319TIP3 OH285855 7.180 3.948 0.119 -0.2075 -0.0351 -0.1151 38319TIP3 H185856 7.165 3.919 0.209 -1.1679 -0.0517 -0.2808 38319TIP3 H285857 7.156 4.041 0.120 -2.5499 -0.5852 -0.9056 38320TIP3 OH285858 1.904 9.475 0.950 0.6790 0.6549 0.0614 38320TIP3 H185859 1.956 9.438 0.879 0.1554 -2.2819 1.0883 38320TIP3 H285860 1.838 9.528 0.906 1.2204 0.0683 -1.5466 38321TIP3 OH285861 2.009 1.100 6.171 0.2781 -0.1871 -0.3142 38321TIP3 H185862 2.089 1.138 6.210 -1.2832 0.3519 2.6774 38321TIP3 H285863 1.979 1.166 6.109 1.2861 0.3476 -0.2568 38322TIP3 OH285864 10.212 9.953 12.676 0.1670 -0.6261 -0.1612 38322TIP3 H185865 10.254 10.009 12.742 2.2637 -1.8328 -0.3734 38322TIP3 H285866 10.120 9.978 12.679 0.0245 -1.0228 3.6755 38323TIP3 OH285867 10.860 5.271 4.212 0.4796 0.2538 -0.0625 38323TIP3 H185868 10.890 5.180 4.214 0.8490 0.3824 0.3298 38323TIP3 H285869 10.870 5.301 4.302 0.7369 0.8102 -0.2751 38324TIP3 OH285870 6.871 10.897 15.236 -0.5008 -0.6935 0.2538 38324TIP3 H185871 6.824 10.931 15.160 -1.0911 -0.9345 0.4998 38324TIP3 H285872 6.807 10.842 15.281 -0.8341 1.0450 2.0505 38325TIP3 OH285873 7.171 9.095 13.112 -0.0047 0.0722 0.0050 38325TIP3 H185874 7.110 9.021 13.120 0.1143 0.0446 0.7407 38325TIP3 H285875 7.138 9.159 13.176 0.0090 0.5757 -0.4851 38326TIP3 OH285876 4.524 1.302 11.383 0.3638 -0.6004 0.1198 38326TIP3 H185877 4.612 1.264 11.380 0.8339 0.4851 -1.0231 38326TIP3 H285878 4.493 1.297 11.292 0.6566 2.0848 -0.2250 38327TIP3 OH285879 7.469 10.320 11.333 0.4863 0.2109 -0.1853 38327TIP3 H185880 7.409 10.265 11.282 1.0979 -1.1398 0.4771 38327TIP3 H285881 7.481 10.398 11.280 1.1793 -1.1596 -2.1872 38328TIP3 OH285882 10.145 3.195 13.197 -0.4334 -0.0054 -0.0836 38328TIP3 H185883 10.230 3.161 13.168 -0.7064 -1.6394 0.8838 38328TIP3 H285884 10.082 3.153 13.139 -0.6076 1.0730 -0.6887 38329TIP3 OH285885 6.457 10.261 5.200 0.2117 -0.4028 0.1217 38329TIP3 H185886 6.490 10.183 5.155 -0.7539 0.1118 -1.5883 38329TIP3 H285887 6.362 10.248 5.203 0.2381 -0.3695 2.0018 38330TIP3 OH285888 8.614 10.901 1.447 -0.0263 -0.2018 -0.4037 38330TIP3 H185889 8.641 10.932 1.533 -1.8307 -0.5168 0.3240 38330TIP3 H285890 8.664 10.821 1.433 -0.0639 -0.4062 0.5727 38331TIP3 OH285891 9.651 0.469 12.757 -0.2122 -0.0442 -0.1457 38331TIP3 H185892 9.722 0.407 12.743 0.4767 0.1708 2.0565 38331TIP3 H285893 9.690 0.554 12.736 0.2127 0.0683 1.0154 38332TIP3 OH285894 9.234 5.924 12.474 0.1584 -0.4125 -0.2712 38332TIP3 H185895 9.308 5.864 12.468 -0.9277 -1.9002 0.5285 38332TIP3 H285896 9.189 5.915 12.390 -0.0704 -0.8041 -0.1061 38333TIP3 OH285897 3.101 7.707 2.544 -0.4379 -0.5164 0.1247 38333TIP3 H185898 3.132 7.688 2.632 -0.3545 -0.8876 0.0178 38333TIP3 H285899 3.006 7.712 2.553 -0.3920 0.0793 0.3497 38334TIP3 OH285900 11.842 7.127 11.673 -0.2794 -0.0269 -0.1052 38334TIP3 H185901 11.771 7.190 11.656 -0.6070 0.0171 1.3728 38334TIP3 H285902 11.921 7.175 11.649 -0.6255 0.4782 -0.2731 38335TIP3 OH285903 9.301 4.044 1.849 0.9076 -0.8315 -0.3872 38335TIP3 H185904 9.242 4.119 1.835 0.4312 -1.1149 0.0552 38335TIP3 H285905 9.301 4.031 1.944 1.1542 -1.2611 -0.4447 38336TIP3 OH285906 1.644 4.114 15.256 -0.8265 -0.9717 0.8626 38336TIP3 H185907 1.640 4.020 15.273 2.0263 -1.4875 -0.6721 38336TIP3 H285908 1.623 4.122 15.163 -1.8056 0.0330 1.1522 38337TIP3 OH285909 6.118 2.301 10.328 -0.2286 0.2104 -0.2357 38337TIP3 H185910 6.154 2.243 10.394 -1.5814 1.0353 1.2978 38337TIP3 H285911 6.046 2.346 10.372 0.6291 2.9210 -1.4085 38338TIP3 OH285912 4.137 11.212 1.862 0.4252 0.3120 -0.2296 38338TIP3 H185913 4.143 11.127 1.904 1.7571 -0.3732 -1.6641 38338TIP3 H285914 4.175 11.273 1.925 -1.0100 -0.0404 1.0170 38339TIP3 OH285915 1.673 9.469 4.129 0.1361 0.1004 0.4006 38339TIP3 H185916 1.608 9.401 4.109 1.8228 -1.5026 0.1231 38339TIP3 H285917 1.646 9.503 4.215 -1.1443 -0.3976 0.2170 38340TIP3 OH285918 9.519 0.206 10.969 0.4169 0.0118 0.4481 38340TIP3 H185919 9.587 0.239 11.029 0.1638 0.3835 0.5315 38340TIP3 H285920 9.488 0.126 11.011 1.5742 -0.7697 -0.1383 38341TIP3 OH285921 10.810 8.963 5.777 0.0718 0.4382 0.3157 38341TIP3 H185922 10.716 8.971 5.791 -0.3355 -1.8584 -0.5435 38341TIP3 H285923 10.830 8.873 5.803 1.9047 0.6709 -0.1574 38342TIP3 OH285924 3.222 2.531 9.711 -0.6502 0.6885 0.1688 38342TIP3 H185925 3.135 2.491 9.710 -0.5172 0.3972 0.2960 38342TIP3 H285926 3.282 2.460 9.735 -0.5779 1.2852 1.9179 38343TIP3 OH285927 9.999 8.188 12.838 0.9318 -0.7078 0.0697 38343TIP3 H185928 10.006 8.263 12.897 -0.7884 0.2711 -0.8789 38343TIP3 H285929 10.073 8.132 12.862 1.9476 0.9998 1.1977 38344TIP3 OH285930 0.379 1.019 2.007 -0.0915 -0.2459 0.0653 38344TIP3 H185931 0.379 1.100 2.057 -0.6350 -0.9015 1.1680 38344TIP3 H285932 0.467 0.984 2.018 -0.0703 -0.1564 0.1789 38345TIP3 OH285933 4.953 3.216 1.837 -0.2135 0.1150 -0.9195 38345TIP3 H185934 4.986 3.134 1.872 -0.7526 0.0553 -0.5397 38345TIP3 H285935 4.889 3.246 1.902 0.6116 1.2765 -0.6154 38346TIP3 OH285936 3.355 2.513 15.157 -0.0131 0.6044 -0.7288 38346TIP3 H185937 3.362 2.419 15.142 -1.1291 0.0418 1.7092 38346TIP3 H285938 3.404 2.528 15.238 0.1586 2.1453 -1.0772 38347TIP3 OH285939 5.568 5.466 11.171 0.4016 0.2603 0.4577 38347TIP3 H185940 5.542 5.553 11.141 0.2236 0.4459 1.1410 38347TIP3 H285941 5.659 5.458 11.143 -0.1108 -0.0597 -1.1991 38348TIP3 OH285942 1.447 4.056 10.288 -0.2979 0.7365 0.0788 38348TIP3 H185943 1.470 4.109 10.365 0.2066 1.0444 -0.2707 38348TIP3 H285944 1.353 4.042 10.295 0.0348 -1.0786 1.8924 38349TIP3 OH285945 0.654 0.384 10.776 0.2080 -0.2122 -0.4736 38349TIP3 H185946 0.638 0.410 10.685 0.4106 -2.8134 -1.3532 38349TIP3 H285947 0.572 0.346 10.805 0.4480 -0.3030 0.0924 38350TIP3 OH285948 8.444 5.268 13.107 -0.0678 0.2808 -0.2305 38350TIP3 H185949 8.432 5.362 13.092 0.8911 0.4814 0.1577 38350TIP3 H285950 8.357 5.230 13.095 -0.6224 1.3156 0.3604 38351TIP3 OH285951 8.335 0.882 15.218 -0.1103 0.0038 -0.1762 38351TIP3 H185952 8.344 0.879 15.314 -0.3976 2.5543 0.0095 38351TIP3 H285953 8.426 0.883 15.186 0.0666 1.6486 0.2712 38352TIP3 OH285954 7.788 2.341 11.274 -0.4611 0.3548 0.5159 38352TIP3 H185955 7.792 2.317 11.366 0.5469 0.9131 0.6285 38352TIP3 H285956 7.839 2.273 11.229 -1.0224 0.0353 0.3565 38353TIP3 OH285957 10.372 0.679 3.388 0.3195 0.1578 -0.0366 38353TIP3 H185958 10.456 0.677 3.433 0.5370 1.2380 -0.3570 38353TIP3 H285959 10.325 0.602 3.420 0.2980 1.0629 2.3546 38354TIP3 OH285960 2.618 2.535 2.014 0.0606 0.3591 0.1614 38354TIP3 H185961 2.593 2.623 2.044 0.4665 0.4822 0.1454 38354TIP3 H285962 2.546 2.479 2.043 0.0006 0.6272 0.5401 38355TIP3 OH285963 10.369 11.236 9.779 0.3172 0.3141 -0.3590 38355TIP3 H185964 10.295 11.176 9.783 1.0138 -0.6660 -1.4105 38355TIP3 H285965 10.424 11.201 9.709 1.2244 1.6499 -0.3484 38356TIP3 OH285966 4.726 3.213 9.378 0.0487 -0.4572 0.1431 38356TIP3 H185967 4.715 3.193 9.285 -2.7058 -1.7909 0.6832 38356TIP3 H285968 4.772 3.137 9.414 -0.0618 -0.5270 0.1327 38357TIP3 OH285969 9.833 4.765 5.570 0.0458 0.0765 0.2381 38357TIP3 H185970 9.917 4.794 5.606 0.5716 0.9247 -1.5688 38357TIP3 H285971 9.846 4.673 5.549 -0.0993 -0.2866 1.6462 38358TIP3 OH285972 10.142 5.287 3.984 -0.2792 -0.8306 0.1353 38358TIP3 H185973 10.233 5.289 4.011 -0.0328 1.6667 -0.6024 38358TIP3 H285974 10.092 5.290 4.066 0.3942 1.8264 0.5360 38359TIP3 OH285975 6.450 9.265 15.051 0.3947 0.2700 -0.2098 38359TIP3 H185976 6.372 9.213 15.034 0.3321 0.8242 -1.7149 38359TIP3 H285977 6.465 9.254 15.145 -0.8712 -0.6864 -0.0847 38360TIP3 OH285978 6.973 4.967 10.340 0.0465 -0.2883 -0.9333 38360TIP3 H185979 7.019 4.998 10.262 -0.7151 0.5753 -1.0466 38360TIP3 H285980 7.039 4.969 10.409 0.3177 0.4545 -1.2054 38361TIP3 OH285981 3.997 11.232 5.046 -0.1495 -0.3017 0.5558 38361TIP3 H185982 4.029 11.221 5.136 -0.7478 -3.3977 0.5015 38361TIP3 H285983 3.970 11.144 5.020 -0.8915 0.6979 -2.3470 38362TIP3 OH285984 8.295 1.221 1.676 0.4981 0.3267 0.1420 38362TIP3 H185985 8.245 1.263 1.606 -1.4161 -0.6156 0.8899 38362TIP3 H285986 8.314 1.133 1.643 -0.2436 -0.0542 0.7097 38363TIP3 OH285987 4.178 9.194 12.218 -0.3348 0.4064 0.1014 38363TIP3 H185988 4.193 9.137 12.142 -0.3453 -1.6351 1.5533 38363TIP3 H285989 4.106 9.252 12.190 -0.5983 -0.5381 -1.3207 38364TIP3 OH285990 11.098 1.954 1.503 -0.0791 0.2409 -0.1559 38364TIP3 H185991 11.120 1.942 1.595 -2.3469 1.2658 0.6150 38364TIP3 H285992 11.028 1.891 1.487 0.0978 0.2698 -1.1079 38365TIP3 OH285993 9.403 4.457 0.172 -0.8395 -0.3368 0.1730 38365TIP3 H185994 9.362 4.468 0.258 2.1999 0.5799 1.6455 38365TIP3 H285995 9.377 4.369 0.144 0.3128 -1.8528 3.3849 38366TIP3 OH285996 10.506 11.854 14.404 -0.1905 0.1386 -0.3607 38366TIP3 H185997 10.579 11.886 14.457 1.3716 -0.5781 -1.9686 38366TIP3 H285998 10.461 11.791 14.460 1.3869 -0.5881 0.1472 38367TIP3 OH285999 1.721 0.464 14.498 -0.2063 -0.0871 -0.1592 38367TIP3 H186000 1.813 0.444 14.477 0.2122 -0.8196 2.0867 38367TIP3 H286001 1.671 0.417 14.432 1.0008 0.7539 -1.7596 38368TIP3 OH286002 9.651 11.332 2.014 0.2624 -0.1571 -0.4398 38368TIP3 H186003 9.623 11.397 1.950 -0.4324 1.1881 1.1590 38368TIP3 H286004 9.632 11.248 1.972 0.7614 0.6474 -2.3744 38369TIP3 OH286005 4.806 2.987 5.987 -0.3071 -0.0269 0.9699 38369TIP3 H186006 4.871 2.934 5.942 -0.8700 -1.2309 1.5190 38369TIP3 H286007 4.767 3.041 5.918 1.0568 0.5160 0.5923 38370TIP3 OH286008 4.780 5.748 11.556 -0.3456 0.4307 -0.1353 38370TIP3 H186009 4.685 5.743 11.546 -0.5123 2.2973 0.1500 38370TIP3 H286010 4.810 5.791 11.477 0.3104 -0.3552 -0.3252 38371TIP3 OH286011 5.250 8.824 13.728 -0.6522 -0.3165 0.0012 38371TIP3 H186012 5.312 8.834 13.799 2.9408 -3.3246 -2.3285 38371TIP3 H286013 5.179 8.772 13.765 -0.6158 1.0035 2.0900 38372TIP3 OH286014 10.563 8.939 1.610 -0.4517 0.1517 1.2354 38372TIP3 H186015 10.476 8.929 1.571 -0.9880 1.8875 1.9099 38372TIP3 H286016 10.576 8.858 1.660 -0.4124 -1.4312 -1.1392 38373TIP3 OH286017 10.380 2.121 2.012 0.1762 0.2863 0.3422 38373TIP3 H186018 10.290 2.094 2.029 0.5585 -1.3298 -0.0472 38373TIP3 H286019 10.379 2.153 1.921 -0.0424 0.4544 0.4034 38374TIP3 OH286020 2.327 10.978 0.834 0.6422 0.1052 -0.2245 38374TIP3 H186021 2.412 11.020 0.846 1.0826 -0.8928 0.3217 38374TIP3 H286022 2.298 10.958 0.923 0.8468 -1.4514 -0.4767 38375TIP3 OH286023 7.948 6.046 14.392 -0.6250 -0.8648 0.1841 38375TIP3 H186024 7.949 6.029 14.486 0.1258 -0.9653 0.1583 38375TIP3 H286025 7.875 6.107 14.380 0.6830 0.9954 1.1651 38376TIP3 OH286026 6.413 8.919 4.449 0.2353 -0.4025 -0.1906 38376TIP3 H186027 6.437 8.998 4.497 0.6776 -1.1411 0.8519 38376TIP3 H286028 6.336 8.944 4.399 -0.3815 0.3622 1.0828 38377TIP3 OH286029 3.349 11.241 11.152 -0.3262 0.1247 0.1400 38377TIP3 H186030 3.313 11.156 11.178 -0.4409 -0.0514 -0.5682 38377TIP3 H286031 3.432 11.247 11.198 -0.7491 0.0519 0.9386 38378TIP3 OH286032 1.397 1.583 14.850 0.5366 0.0507 0.0065 38378TIP3 H186033 1.446 1.599 14.930 0.2620 0.0387 0.1785 38378TIP3 H286034 1.399 1.667 14.803 0.7325 0.0459 0.0078 38379TIP3 OH286035 5.141 9.128 0.617 0.5229 -0.0707 -0.4882 38379TIP3 H186036 5.174 9.049 0.660 0.8945 -0.2972 -1.1883 38379TIP3 H286037 5.217 9.165 0.573 0.2458 0.4207 -0.5640 38380TIP3 OH286038 4.507 8.021 5.181 0.5585 -0.3273 -0.2709 38380TIP3 H186039 4.520 8.023 5.276 -1.5792 -0.3803 0.0786 38380TIP3 H286040 4.532 8.109 5.151 -0.1138 0.1736 0.5818 38381TIP3 OH286041 6.264 6.771 12.099 -0.1781 0.1836 -0.1427 38381TIP3 H186042 6.311 6.699 12.141 -1.4484 0.0305 1.0709 38381TIP3 H286043 6.296 6.770 12.009 -0.3100 -2.0356 -0.2191 38382TIP3 OH286044 3.480 10.238 5.735 0.1831 -0.7951 0.1058 38382TIP3 H186045 3.451 10.147 5.734 -2.3296 -0.1691 -3.5398 38382TIP3 H286046 3.399 10.288 5.748 1.5382 1.0088 2.2162 38383TIP3 OH286047 2.097 3.467 15.003 -0.1740 -0.1907 0.1281 38383TIP3 H186048 2.135 3.522 15.071 -0.8497 -0.7480 0.9690 38383TIP3 H286049 2.070 3.528 14.935 1.5251 0.2860 -0.1775 38384TIP3 OH286050 8.284 11.447 4.609 -0.0458 0.1541 -0.2363 38384TIP3 H186051 8.361 11.435 4.553 -1.3536 1.6017 -2.4485 38384TIP3 H286052 8.210 11.447 4.550 -1.7831 -0.7375 1.7965 38385TIP3 OH286053 8.502 1.379 10.797 -0.2267 0.7558 0.1706 38385TIP3 H186054 8.577 1.325 10.821 1.5565 2.7389 -0.6598 38385TIP3 H286055 8.431 1.316 10.784 1.9499 -1.5287 -1.7434 38386TIP3 OH286056 8.062 2.795 10.722 0.4919 -0.8476 -0.0684 38386TIP3 H186057 7.996 2.856 10.756 0.3575 -0.2626 -1.3156 38386TIP3 H286058 8.053 2.802 10.627 1.9879 -1.1695 -0.2489 38387TIP3 OH286059 4.558 10.595 13.071 0.4459 -0.6361 -0.1909 38387TIP3 H186060 4.495 10.586 13.142 0.3019 1.6038 0.0171 38387TIP3 H286061 4.613 10.669 13.096 0.8045 -0.1918 -2.1000 38388TIP3 OH286062 3.903 2.096 0.011 -0.5737 0.1992 -0.8368 38388TIP3 H186063 3.903 2.022 15.411 -3.0512 -1.0413 0.5522 38388TIP3 H286064 3.851 2.067 0.086 1.3932 2.0869 1.4214 38389TIP3 OH286065 3.285 7.227 5.011 -0.5965 -0.0117 -0.1028 38389TIP3 H186066 3.290 7.147 5.063 -0.7770 -1.3794 -2.0952 38389TIP3 H286067 3.201 7.221 4.967 -0.8544 1.5760 0.1283 38390TIP3 OH286068 4.748 10.061 2.472 -0.1969 -1.0778 0.2792 38390TIP3 H186069 4.760 10.077 2.566 0.7382 -2.5484 0.4480 38390TIP3 H286070 4.655 10.041 2.463 -0.8831 1.6850 0.4283 38391TIP3 OH286071 5.572 3.784 4.485 0.0262 -0.0323 0.0782 38391TIP3 H186072 5.658 3.825 4.500 0.7472 -2.2062 2.7233 38391TIP3 H286073 5.587 3.691 4.500 -2.3787 -0.7843 -1.6969 38392TIP3 OH286074 2.843 11.922 13.151 0.1307 -0.5383 0.5691 38392TIP3 H186075 2.802 11.914 13.237 -1.6730 -1.2448 -0.3066 38392TIP3 H286076 2.866 12.015 13.144 -0.5163 -0.2951 1.4637 38393TIP3 OH286077 10.982 11.267 11.054 0.2291 -0.2771 -0.8288 38393TIP3 H186078 11.074 11.274 11.078 0.1430 0.3162 -0.6707 38393TIP3 H286079 10.944 11.209 11.120 0.3471 0.0166 -0.5053 38394TIP3 OH286080 10.279 5.865 14.785 0.2818 -0.1109 0.6162 38394TIP3 H186081 10.249 5.785 14.827 -1.6429 -0.9530 -2.0823 38394TIP3 H286082 10.369 5.846 14.759 -0.8275 -2.4449 -2.0189 38395TIP3 OH286083 11.543 1.269 14.481 0.1940 -0.5273 0.2281 38395TIP3 H186084 11.578 1.344 14.433 -0.5369 1.1478 2.1615 38395TIP3 H286085 11.515 1.208 14.413 1.5664 0.5821 -1.4021 38396TIP3 OH286086 4.630 10.730 14.430 0.9683 0.3738 -0.4580 38396TIP3 H186087 4.604 10.693 14.345 1.5742 1.1194 -0.9819 38396TIP3 H286088 4.693 10.799 14.408 -0.4562 2.0468 0.4596 38397TIP3 OH286089 8.996 2.182 4.755 -0.2422 -0.4873 0.1057 38397TIP3 H186090 8.981 2.180 4.849 -0.8325 0.8525 0.0660 38397TIP3 H286091 9.026 2.271 4.738 -0.0759 -0.7356 -0.9710 38398TIP3 OH286092 6.412 11.539 0.626 -0.3978 0.4111 -0.2680 38398TIP3 H186093 6.336 11.543 0.569 0.7651 1.4445 -1.8178 38398TIP3 H286094 6.443 11.629 0.632 -0.5829 0.3814 2.2127 38399TIP3 OH286095 0.432 7.262 12.054 0.5760 -0.7045 -0.5934 38399TIP3 H186096 0.378 7.259 12.132 -1.4850 -1.5737 -1.9754 38399TIP3 H286097 0.448 7.171 12.031 2.1056 -0.4665 -0.5988 38400TIP3 OH286098 2.286 4.908 13.103 -0.5349 -0.3078 0.2440 38400TIP3 H186099 2.228 4.981 13.080 0.0784 -0.6575 -2.8063 38400TIP3 H286100 2.359 4.950 13.150 -0.7502 0.9021 -0.4513 38401TIP3 OH286101 6.449 1.365 14.410 -0.4123 0.0372 -0.3166 38401TIP3 H186102 6.442 1.385 14.317 -0.2945 -0.5937 -0.4624 38401TIP3 H286103 6.366 1.321 14.431 -0.0875 -0.5902 -0.3226 38402TIP3 OH286104 1.395 7.860 12.436 0.0386 -0.3508 0.4424 38402TIP3 H186105 1.450 7.816 12.371 -1.8072 -0.5351 -1.1115 38402TIP3 H286106 1.429 7.950 12.439 -1.0249 0.2847 -2.4292 38403TIP3 OH286107 8.097 12.091 0.479 0.6739 0.4328 0.3938 38403TIP3 H186108 8.158 0.021 0.429 1.4539 -3.0115 -2.7970 38403TIP3 H286109 8.014 12.099 0.433 0.3578 0.2066 0.9051 38404TIP3 OH286110 5.607 0.169 3.023 0.0819 -0.5177 0.3885 38404TIP3 H186111 5.519 0.181 2.986 0.5383 -1.2748 -1.0418 38404TIP3 H286112 5.597 0.095 3.083 -0.1087 -1.1637 -0.4141 38405TIP3 OH286113 9.818 7.350 11.001 0.5637 0.3104 -0.2368 38405TIP3 H186114 9.820 7.349 11.097 0.1664 -0.8296 -0.2242 38405TIP3 H286115 9.781 7.265 10.977 -0.6380 1.1108 -1.3730 38406TIP3 OH286116 6.278 2.827 9.714 -0.2818 -0.7798 -0.2332 38406TIP3 H186117 6.243 2.758 9.657 -3.5264 -0.4812 1.1885 38406TIP3 H286118 6.296 2.782 9.797 -1.4021 -0.1601 0.3645 38407TIP3 OH286119 2.665 4.827 14.056 0.2360 0.1042 -0.0367 38407TIP3 H186120 2.624 4.742 14.068 -0.7740 0.3045 -1.7157 38407TIP3 H286121 2.730 4.812 13.987 0.4701 0.5670 0.0805 38408TIP3 OH286122 8.452 6.099 14.892 0.0431 -0.1496 -0.1078 38408TIP3 H186123 8.436 6.016 14.939 0.4982 -1.0768 -1.5241 38408TIP3 H286124 8.401 6.090 14.811 1.1087 0.4100 -0.8534 38409TIP3 OH286125 9.395 8.713 10.000 0.0244 -0.5275 -0.4509 38409TIP3 H186126 9.426 8.689 9.913 0.5663 1.3287 -0.8093 38409TIP3 H286127 9.472 8.750 10.044 -0.5985 -0.0895 0.3005 38410TIP3 OH286128 5.642 5.781 13.076 0.3660 0.3736 0.4865 38410TIP3 H186129 5.730 5.741 13.075 -0.0295 -0.5419 0.9636 38410TIP3 H286130 5.640 5.836 12.998 0.9395 -0.5580 -0.2094 38411TIP3 OH286131 8.606 1.136 11.610 -0.0626 0.1287 -0.3343 38411TIP3 H186132 8.652 1.191 11.673 -0.5943 1.1499 -0.8131 38411TIP3 H286133 8.568 1.197 11.547 1.3535 -0.8791 -2.3071 38412TIP3 OH286134 11.190 2.288 11.271 -0.2201 0.5799 -0.1747 38412TIP3 H186135 11.183 2.382 11.285 0.5975 0.5489 0.5464 38412TIP3 H286136 11.284 2.273 11.259 -0.3738 -0.1079 -0.5616 38413TIP3 OH286137 1.630 8.194 14.666 0.1335 -0.1750 -0.1031 38413TIP3 H186138 1.691 8.203 14.593 1.2756 0.5079 0.9204 38413TIP3 H286139 1.675 8.232 14.741 -1.2957 -0.2305 0.8241 38414TIP3 OH286140 0.149 1.263 12.405 0.2322 -0.1351 0.5506 38414TIP3 H186141 0.148 1.175 12.367 -2.0436 -0.0011 0.1277 38414TIP3 H286142 0.176 1.320 12.334 0.6230 -0.3687 0.5092 38415TIP3 OH286143 7.925 8.694 12.156 0.3911 -0.0293 -0.3164 38415TIP3 H186144 7.854 8.759 12.152 -0.5364 -0.9897 -0.0202 38415TIP3 H286145 7.897 8.634 12.225 1.0157 -0.9895 -0.8969 38416TIP3 OH286146 1.317 8.979 11.270 0.0940 -0.3671 1.3960 38416TIP3 H186147 1.245 9.028 11.310 -0.1559 0.6312 -0.1885 38416TIP3 H286148 1.394 9.034 11.284 -0.1897 0.5690 -0.3978 38417TIP3 OH286149 6.670 2.251 14.339 -0.2623 0.2080 -0.0047 38417TIP3 H186150 6.683 2.158 14.326 -0.2116 -0.1537 2.3120 38417TIP3 H286151 6.693 2.290 14.254 1.2404 -1.7116 -0.5621 38418TIP3 OH286152 8.238 0.897 11.517 -0.2246 -0.2716 -0.3098 38418TIP3 H186153 8.239 0.971 11.456 1.4095 -0.5312 -0.6542 38418TIP3 H286154 8.327 0.895 11.553 -1.3559 0.4888 2.8955 38419TIP3 OH286155 2.041 7.729 1.187 -0.3072 -0.4940 0.3079 38419TIP3 H186156 2.018 7.672 1.260 0.9351 -0.8263 0.4600 38419TIP3 H286157 2.111 7.785 1.222 -0.5548 0.1863 -0.2591 38420TIP3 OH286158 9.825 6.210 15.191 0.0108 -0.4922 -0.0275 38420TIP3 H186159 9.879 6.142 15.151 0.5919 -0.4928 0.7323 38420TIP3 H286160 9.835 6.197 15.285 1.5161 1.6486 0.1943 38421TIP3 OH286161 9.904 3.306 10.564 0.2052 -0.1823 -1.0176 38421TIP3 H186162 9.862 3.221 10.550 1.3001 -1.0056 0.4085 38421TIP3 H286163 9.843 3.354 10.619 -0.1077 -0.2929 -1.2627 38422TIP3 OH286164 1.348 9.758 4.105 0.3690 -0.2359 -0.4024 38422TIP3 H186165 1.314 9.727 4.189 -0.1109 1.3995 0.0473 38422TIP3 H286166 1.438 9.782 4.123 0.4363 -0.4092 -0.5030 38423TIP3 OH286167 2.157 8.506 11.430 0.2601 -0.1040 0.4160 38423TIP3 H186168 2.131 8.576 11.371 -0.7099 -1.8294 -1.3286 38423TIP3 H286169 2.087 8.441 11.424 1.9685 -2.0794 0.4685 38424TIP3 OH286170 6.724 0.943 2.069 -0.1473 -0.0133 0.1518 38424TIP3 H186171 6.746 1.002 1.997 -0.7312 -0.2564 -0.2338 38424TIP3 H286172 6.808 0.911 2.100 0.1561 0.7549 0.1380 38425TIP3 OH286173 9.862 11.181 9.817 -0.2650 0.2411 0.2009 38425TIP3 H186174 9.915 11.202 9.894 1.0782 -1.8535 -0.0729 38425TIP3 H286175 9.911 11.217 9.744 0.3470 -0.8890 0.0331 38426TIP3 OH286176 6.106 6.103 0.425 0.2201 -0.1374 0.5245 38426TIP3 H186177 6.089 6.064 0.511 1.3545 -1.1310 0.3361 38426TIP3 H286178 6.072 6.039 0.362 0.6406 -0.0687 0.2211 38427TIP3 OH286179 9.696 7.401 10.510 0.5904 0.2523 -0.7726 38427TIP3 H186180 9.728 7.355 10.432 -0.1530 -1.2570 -0.2292 38427TIP3 H286181 9.775 7.435 10.552 1.1125 0.0075 -1.5370 38428TIP3 OH286182 7.679 1.239 14.168 0.3037 0.2879 0.0631 38428TIP3 H186183 7.640 1.290 14.097 0.3085 1.8982 1.1521 38428TIP3 H286184 7.771 1.230 14.144 0.2131 0.4352 -0.3472 38429TIP3 OH286185 7.109 9.303 14.202 0.2672 -0.0986 0.2736 38429TIP3 H186186 7.167 9.227 14.191 -0.2385 -0.8259 2.1187 38429TIP3 H286187 7.168 9.378 14.206 0.9426 -0.6170 0.2445 38430TIP3 OH286188 3.109 0.575 10.365 0.9305 0.1585 0.0923 38430TIP3 H186189 3.161 0.598 10.288 0.0298 0.1914 -0.5182 38430TIP3 H286190 3.018 0.575 10.334 0.4569 1.1325 1.3784 38431TIP3 OH286191 8.874 10.980 0.599 -0.3354 -0.0754 0.4418 38431TIP3 H186192 8.799 10.923 0.583 -2.0547 2.2450 -0.3055 38431TIP3 H286193 8.857 11.020 0.684 -0.5555 1.2951 -0.2150 38432TIP3 OH286194 10.026 6.149 10.494 0.1216 0.5686 0.0159 38432TIP3 H186195 9.930 6.151 10.490 -0.0665 -2.6878 0.0115 38432TIP3 H286196 10.054 6.154 10.403 0.0311 1.9845 0.0418 38433TIP3 OH286197 11.702 4.733 15.125 -0.3423 -0.5051 0.0227 38433TIP3 H186198 11.620 4.779 15.106 0.9459 1.3660 -1.4051 38433TIP3 H286199 11.751 4.793 15.182 -0.1364 -1.8126 1.2655 38434TIP3 OH286200 0.374 2.968 9.902 -0.2032 -0.0259 0.5983 38434TIP3 H186201 0.460 2.960 9.942 0.2359 0.1115 -0.2817 38434TIP3 H286202 0.312 2.950 9.972 0.5594 -2.7124 0.6652 38435TIP3 OH286203 5.236 2.741 1.015 0.3557 0.1605 0.2302 38435TIP3 H186204 5.227 2.783 0.930 -2.4796 -1.0427 -0.1538 38435TIP3 H286205 5.298 2.670 1.001 -2.9228 -2.5862 -2.0461 38436TIP3 OH286206 6.781 6.880 13.684 -0.3473 0.4000 0.4414 38436TIP3 H186207 6.749 6.964 13.651 2.6845 1.2616 -0.5833 38436TIP3 H286208 6.792 6.895 13.778 -1.8384 0.3891 0.6529 38437TIP3 OH286209 6.322 11.662 0.141 0.2925 -0.3433 -0.2336 38437TIP3 H186210 6.286 11.634 0.057 -1.0740 0.3847 0.0990 38437TIP3 H286211 6.403 11.709 0.118 -0.2073 0.0788 -1.1656 38438TIP3 OH286212 2.596 7.705 3.729 0.3345 0.0742 -0.6004 38438TIP3 H186213 2.549 7.683 3.649 -0.0444 0.9945 -0.6437 38438TIP3 H286214 2.644 7.785 3.708 -0.6835 0.9817 0.4134 38439TIP3 OH286215 0.501 9.317 0.064 0.4434 -0.5429 -0.2389 38439TIP3 H186216 0.438 9.292 15.457 0.2854 0.7395 -0.5849 38439TIP3 H286217 0.587 9.306 0.022 0.3739 -0.4727 -0.3994 38440TIP3 OH286218 9.608 7.111 2.119 -0.4753 -0.0282 0.2330 38440TIP3 H186219 9.682 7.151 2.074 -1.4141 2.0190 0.4300 38440TIP3 H286220 9.647 7.060 2.190 0.8100 -0.2668 -0.6281 38441TIP3 OH286221 8.856 8.786 4.190 0.7576 0.2959 -0.5373 38441TIP3 H186222 8.869 8.822 4.102 2.1871 2.3275 0.4272 38441TIP3 H286223 8.761 8.784 4.201 0.5763 0.8092 -1.7986 38442TIP3 OH286224 9.452 3.622 3.131 0.4552 0.1385 -0.0653 38442TIP3 H186225 9.461 3.556 3.200 1.9190 -0.2668 -0.6178 38442TIP3 H286226 9.483 3.578 3.052 -0.2803 0.9175 -0.8027 38443TIP3 OH286227 1.050 4.030 0.349 -0.0007 0.4809 -0.1887 38443TIP3 H186228 0.956 4.027 0.367 -0.1545 1.1069 -0.8455 38443TIP3 H286229 1.090 4.011 0.434 -0.6960 -2.2108 -0.3740 38444TIP3 OH286230 4.787 6.280 12.862 0.3862 -0.4731 -0.2088 38444TIP3 H186231 4.841 6.356 12.880 -0.2354 0.4079 -1.8081 38444TIP3 H286232 4.701 6.302 12.899 0.9696 -1.7391 2.0603 38445TIP3 OH286233 2.783 2.425 13.408 -0.1731 -0.0955 -0.2219 38445TIP3 H186234 2.751 2.515 13.420 1.2504 0.4406 -0.2695 38445TIP3 H286235 2.747 2.398 13.324 1.7414 1.5400 -1.6694 38446TIP3 OH286236 1.276 2.468 3.355 0.1397 -0.7233 -0.2614 38446TIP3 H186237 1.190 2.461 3.314 0.0628 -0.8693 -0.0722 38446TIP3 H286238 1.330 2.405 3.307 0.2377 -0.3725 -0.6235 38447TIP3 OH286239 5.195 5.735 11.239 -0.3552 -0.0217 -0.6534 38447TIP3 H186240 5.165 5.644 11.237 0.8844 -0.4496 -0.5091 38447TIP3 H286241 5.251 5.744 11.162 2.7819 -0.5805 1.4098 38448TIP3 OH286242 12.015 3.379 11.795 -0.5380 -0.3827 -0.2335 38448TIP3 H186243 11.922 3.380 11.819 -0.0016 0.4911 2.0025 38448TIP3 H286244 12.036 3.287 11.783 -1.0264 -0.8709 2.2134 38449TIP3 OH286245 7.714 10.606 13.989 -0.4717 -0.1689 0.1217 38449TIP3 H186246 7.642 10.643 14.041 -0.4174 -0.2992 0.2883 38449TIP3 H286247 7.771 10.563 14.053 -0.8647 -1.1034 -0.1385 38450TIP3 OH286248 12.100 11.749 2.166 -0.1198 0.7294 -0.2610 38450TIP3 H186249 0.003 11.755 2.257 1.2929 0.7868 -0.6500 38450TIP3 H286250 12.071 11.658 2.155 2.1010 -0.0343 -0.3248 38451TIP3 OH286251 4.371 5.115 1.556 -0.5006 -0.0246 0.7993 38451TIP3 H186252 4.412 5.141 1.638 0.5024 0.2889 0.2118 38451TIP3 H286253 4.325 5.193 1.526 -1.1511 -0.2360 1.2127 38452TIP3 OH286254 2.713 0.174 2.335 0.0132 -0.0630 0.2008 38452TIP3 H186255 2.631 0.124 2.324 0.2082 -0.2974 -0.1940 38452TIP3 H286256 2.773 0.112 2.376 0.0409 0.0667 0.3581 38453TIP3 OH286257 0.600 7.980 1.307 -0.5471 0.4482 -0.1919 38453TIP3 H186258 0.626 8.042 1.239 -0.7770 0.3367 -0.3796 38453TIP3 H286259 0.548 7.914 1.262 -0.2016 0.0473 -0.0154 38454TIP3 OH286260 7.768 0.201 14.187 0.5232 0.5050 0.3940 38454TIP3 H186261 7.698 0.241 14.134 -0.1399 0.6561 1.3593 38454TIP3 H286262 7.805 0.134 14.129 0.7271 1.5672 -0.7456 38455TIP3 OH286263 7.475 11.707 15.338 -0.2214 -0.1705 0.1133 38455TIP3 H186264 7.430 11.642 15.392 -1.8158 -0.5320 -1.5657 38455TIP3 H286265 7.500 11.775 15.400 -1.8057 -0.6529 1.3674 38456TIP3 OH286266 9.600 10.242 13.927 0.0479 -0.0213 0.6206 38456TIP3 H186267 9.545 10.282 13.860 -0.8908 -0.3962 1.1313 38456TIP3 H286268 9.539 10.224 14.000 0.6370 -1.3604 0.8237 38457TIP3 OH286269 10.821 10.792 6.032 0.3018 0.0404 -0.6051 38457TIP3 H186270 10.742 10.771 6.083 -0.5128 0.6849 -1.5605 38457TIP3 H286271 10.890 10.740 6.073 0.0624 1.7416 2.2013 38458TIP3 OH286272 2.775 8.518 1.637 0.2248 -0.1805 -0.2331 38458TIP3 H186273 2.773 8.584 1.568 -1.1430 -0.8512 -0.8711 38458TIP3 H286274 2.819 8.443 1.597 1.8860 0.3205 0.5284 38459TIP3 OH286275 8.798 6.220 5.557 0.4590 0.2477 0.2842 38459TIP3 H186276 8.854 6.290 5.591 0.8364 0.9439 -1.6552 38459TIP3 H286277 8.721 6.222 5.614 1.4035 0.7816 1.6035 38460TIP3 OH286278 11.823 0.170 12.508 0.0475 -0.1815 -0.3356 38460TIP3 H186279 11.857 0.241 12.563 -0.1177 0.5625 -1.1691 38460TIP3 H286280 11.897 0.143 12.454 0.4154 -1.4322 0.7628 38461TIP3 OH286281 9.450 8.739 1.226 -0.1678 -0.5417 -0.2969 38461TIP3 H186282 9.486 8.660 1.267 -0.9973 -2.0041 -2.2438 38461TIP3 H286283 9.365 8.751 1.269 -0.5586 -1.4262 -0.7977 38462TIP3 OH286284 7.068 1.071 5.137 -0.7309 0.1887 0.3600 38462TIP3 H186285 7.159 1.049 5.156 -1.0315 -0.8444 0.6569 38462TIP3 H286286 7.048 1.144 5.196 -0.0904 0.4296 0.2812 38463TIP3 OH286287 8.813 11.895 2.978 -0.5770 0.0957 -0.0967 38463TIP3 H186288 8.851 11.815 2.941 2.6972 1.3196 0.2576 38463TIP3 H286289 8.819 11.959 2.907 0.7861 1.0593 0.8268 38464TIP3 OH286290 1.748 9.368 1.849 -0.2515 -0.1234 0.4937 38464TIP3 H186291 1.696 9.333 1.777 0.3043 3.1423 -1.6891 38464TIP3 H286292 1.694 9.355 1.926 -2.6834 -0.1733 -1.1085 38465TIP3 OH286293 8.727 7.820 2.038 0.3890 -0.0985 -0.1174 38465TIP3 H186294 8.681 7.904 2.031 -0.8912 -0.7327 0.3480 38465TIP3 H286295 8.692 7.780 2.118 0.3053 -1.4614 -0.7994 38466TIP3 OH286296 6.228 0.310 15.108 0.0035 0.5517 0.1592 38466TIP3 H186297 6.260 0.231 15.152 0.3113 0.3645 -0.3808 38466TIP3 H286298 6.268 0.382 15.156 0.8969 0.3291 -0.2252 38467TIP3 OH286299 1.453 5.314 14.214 -0.0035 0.5216 -0.1520 38467TIP3 H186300 1.371 5.338 14.257 0.1359 1.4246 -0.3528 38467TIP3 H286301 1.517 5.310 14.285 0.0745 1.2957 -0.1621 38468TIP3 OH286302 9.484 11.191 5.500 -0.8984 0.0296 0.0083 38468TIP3 H186303 9.553 11.233 5.448 -0.7421 -0.3693 -0.1068 38468TIP3 H286304 9.434 11.264 5.537 -0.4071 0.3230 0.1019 38469TIP3 OH286305 10.165 4.253 11.632 -0.0402 0.8088 -0.3011 38469TIP3 H186306 10.241 4.293 11.674 -0.4088 0.5191 0.6523 38469TIP3 H286307 10.195 4.234 11.543 1.8214 -1.5485 0.7259 38470TIP3 OH286308 9.474 11.373 0.523 -0.2327 -0.1816 -0.1900 38470TIP3 H186309 9.569 11.362 0.527 -0.3282 -0.6746 1.1206 38470TIP3 H286310 9.439 11.293 0.563 -1.1863 0.2434 -0.1545 38471TIP3 OH286311 7.080 9.032 3.303 -0.4247 -0.0565 -0.1155 38471TIP3 H186312 7.107 8.987 3.223 -0.1163 1.4370 -0.8987 38471TIP3 H286313 7.153 9.021 3.363 1.0981 2.0579 -1.4405 38472TIP3 OH286314 8.878 1.502 14.417 -0.0955 0.3541 -0.2394 38472TIP3 H186315 8.826 1.462 14.348 0.6674 -1.4159 0.1292 38472TIP3 H286316 8.821 1.501 14.494 -0.4626 1.0334 -0.4949 38473TIP3 OH286317 5.478 0.289 3.485 -0.0800 0.2022 0.5476 38473TIP3 H186318 5.397 0.323 3.523 1.1128 1.1710 2.3879 38473TIP3 H286319 5.496 0.210 3.536 0.5770 0.4786 0.7503 38474TIP3 OH286320 10.379 5.450 2.207 0.4927 -0.3630 -0.0710 38474TIP3 H186321 10.348 5.438 2.296 1.0631 -0.0080 0.1769 38474TIP3 H286322 10.458 5.503 2.215 1.5304 -1.7553 -0.6309 38475TIP3 OH286323 8.034 9.154 3.869 0.8466 0.0291 -0.2510 38475TIP3 H186324 7.990 9.183 3.948 -0.5001 -0.4727 -0.7974 38475TIP3 H286325 8.002 9.213 3.800 0.7237 -0.5810 -0.7277 38476TIP3 OH286326 7.414 6.429 12.428 0.3863 -0.5435 0.1774 38476TIP3 H186327 7.447 6.484 12.356 -0.5131 -0.7422 -0.4019 38476TIP3 H286328 7.480 6.438 12.497 1.8427 -1.1782 -1.0595 38477TIP3 OH286329 4.305 3.908 10.709 0.5126 -0.3165 0.2612 38477TIP3 H186330 4.222 3.903 10.758 -0.1463 -0.0946 -0.8066 38477TIP3 H286331 4.328 4.001 10.709 -1.8682 0.4681 -3.6057 38478TIP3 OH286332 1.380 11.090 10.772 -0.3990 -0.4149 -0.0904 38478TIP3 H186333 1.365 11.182 10.794 -0.9974 -0.5024 -0.0999 38478TIP3 H286334 1.297 11.047 10.794 0.5052 -1.3168 1.7554 38479TIP3 OH286335 9.109 5.618 15.392 0.3954 0.0008 -0.1665 38479TIP3 H186336 9.201 5.594 15.384 1.0950 1.8244 1.5953 38479TIP3 H286337 9.098 5.694 15.335 -0.1657 -0.4527 -0.6902 38480TIP3 OH286338 11.925 5.230 2.347 -0.5782 0.0543 -0.1236 38480TIP3 H186339 12.016 5.215 2.374 -0.3391 -0.2590 -1.0773 38480TIP3 H286340 11.888 5.283 2.418 0.7035 1.2822 -0.3181 38481TIP3 OH286341 6.393 8.666 11.053 -0.1925 0.1122 -0.0178 38481TIP3 H186342 6.475 8.714 11.045 0.3567 -0.6875 0.7025 38481TIP3 H286343 6.384 8.622 10.968 1.1585 -1.3794 0.5600 38482TIP3 OH286344 8.236 10.125 14.111 -0.0290 0.3365 0.2796 38482TIP3 H186345 8.189 10.208 14.104 -1.6852 -0.3201 2.4819 38482TIP3 H286346 8.173 10.059 14.084 1.3277 -0.2763 -1.6420 38483TIP3 OH286347 1.651 4.274 5.623 0.0826 -0.0879 -0.1666 38483TIP3 H186348 1.592 4.199 5.635 -0.5330 0.4931 0.5200 38483TIP3 H286349 1.666 4.307 5.712 1.0390 0.0916 -0.3810 38484TIP3 OH286350 4.874 0.133 5.649 0.2064 -0.3239 -0.0685 38484TIP3 H186351 4.925 0.204 5.686 0.4577 -2.0388 3.2943 38484TIP3 H286352 4.790 0.173 5.627 0.4470 1.1155 1.4191 38485TIP3 OH286353 2.158 11.124 14.440 0.7158 0.1809 -0.2603 38485TIP3 H186354 2.123 11.178 14.369 -0.2038 -0.5650 -0.3939 38485TIP3 H286355 2.171 11.038 14.401 2.4524 0.3512 -0.1256 38486TIP3 OH286356 6.570 8.732 12.398 0.3142 -0.4546 0.3844 38486TIP3 H186357 6.590 8.639 12.412 0.2291 -0.5007 0.1918 38486TIP3 H286358 6.622 8.777 12.466 -0.8351 -0.7448 1.4965 38487TIP3 OH286359 8.492 0.590 3.126 0.5897 0.3958 -0.1926 38487TIP3 H186360 8.513 0.512 3.073 -0.2357 0.4871 -0.6684 38487TIP3 H286361 8.444 0.647 3.066 0.6497 1.0090 0.3344 38488TIP3 OH286362 9.405 3.786 2.587 -0.3589 -0.8809 0.1139 38488TIP3 H186363 9.389 3.817 2.676 -1.1220 -0.3561 -0.1866 38488TIP3 H286364 9.500 3.786 2.577 -0.2968 0.0407 0.5975 38489TIP3 OH286365 4.738 11.648 9.761 0.3980 0.8910 -0.1429 38489TIP3 H186366 4.728 11.704 9.684 1.5695 -1.0576 -1.8051 38489TIP3 H286367 4.664 11.587 9.756 0.8902 0.2839 -0.1742 38490TIP3 OH286368 9.800 2.047 5.417 0.2975 -0.3321 0.5081 38490TIP3 H186369 9.757 2.052 5.332 -0.4829 1.7729 0.9612 38490TIP3 H286370 9.893 2.060 5.398 -0.0712 2.1936 0.0821 38491TIP3 OH286371 7.541 9.407 10.229 0.2022 0.6494 -0.9169 38491TIP3 H186372 7.626 9.429 10.191 0.0799 0.5623 -1.2402 38491TIP3 H286373 7.529 9.472 10.298 -0.0802 1.5222 -1.7595 38492TIP3 OH286374 2.790 8.695 4.880 0.1650 0.2927 -0.6388 38492TIP3 H186375 2.799 8.709 4.974 0.4541 0.2139 -0.6546 38492TIP3 H286376 2.810 8.780 4.840 1.9134 -0.1202 -0.7326 38493TIP3 OH286377 8.376 9.645 0.326 -0.1232 -0.1966 -0.1263 38493TIP3 H186378 8.434 9.699 0.380 -1.6633 1.6580 -0.2412 38493TIP3 H286379 8.293 9.692 0.325 -1.5163 -2.5198 -0.3848 38494TIP3 OH286380 4.845 10.577 0.347 -0.4054 0.4302 0.2277 38494TIP3 H186381 4.894 10.506 0.386 0.6656 0.8264 -0.3674 38494TIP3 H286382 4.766 10.584 0.401 0.6411 0.4400 1.8356 38495TIP3 OH286383 7.679 0.711 14.580 -0.2984 0.2422 0.4365 38495TIP3 H186384 7.701 0.776 14.513 -0.3730 0.9494 1.0821 38495TIP3 H286385 7.583 0.713 14.584 -0.4785 -1.7643 -1.3282 38496TIP3 OH286386 0.788 1.555 12.015 -0.2447 -0.0458 0.1174 38496TIP3 H186387 0.861 1.524 11.961 1.9848 2.6633 1.3689 38496TIP3 H286388 0.746 1.622 11.962 -0.0107 0.4138 0.5096 38497TIP3 OH286389 9.378 3.514 0.352 0.0330 0.0891 0.3794 38497TIP3 H186390 9.324 3.465 0.290 -0.1026 -0.3020 0.8067 38497TIP3 H286391 9.328 3.513 0.434 0.7447 -0.4014 0.8193 38498TIP3 OH286392 5.460 4.289 10.134 0.1565 -0.3461 0.2025 38498TIP3 H186393 5.391 4.286 10.068 -0.2190 -0.9633 0.6229 38498TIP3 H286394 5.477 4.198 10.156 0.5221 -0.1614 0.7127 38499TIP3 OH286395 2.985 6.860 0.917 -0.8928 0.5093 -0.6015 38499TIP3 H186396 3.069 6.902 0.897 -0.6935 1.4835 1.8719 38499TIP3 H286397 2.926 6.891 0.849 -0.3137 3.6023 0.1350 38500TIP3 OH286398 1.418 9.340 2.949 -0.1508 0.0559 0.2872 38500TIP3 H186399 1.359 9.410 2.922 1.1135 2.1092 2.4075 38500TIP3 H286400 1.393 9.321 3.039 0.4577 -1.2443 0.2060 38501TIP3 OH286401 8.709 10.267 10.150 -0.4718 0.3642 0.4451 38501TIP3 H186402 8.762 10.311 10.216 -0.4590 1.3178 -0.1798 38501TIP3 H286403 8.739 10.303 10.067 -1.7616 0.5697 0.0375 38502TIP3 OH286404 8.606 7.194 12.488 0.0834 -0.6004 0.0973 38502TIP3 H186405 8.680 7.251 12.469 -0.7898 1.3867 2.2478 38502TIP3 H286406 8.529 7.246 12.464 -0.7172 -1.0485 1.5866 38503TIP3 OH286407 5.153 2.605 15.169 0.1689 -0.9759 -0.2355 38503TIP3 H186408 5.085 2.661 15.206 -1.6114 -2.5285 -1.0467 38503TIP3 H286409 5.124 2.585 15.081 1.3796 -2.1806 -0.4050 38504TIP3 OH286410 7.076 12.008 12.516 0.2116 -0.8749 -0.2081 38504TIP3 H186411 7.023 12.087 12.510 0.8276 -0.4291 0.0804 38504TIP3 H286412 7.014 11.938 12.536 -0.0627 -0.0492 2.1858 38505TIP3 OH286413 2.478 1.865 4.041 -0.1782 0.4340 0.3834 38505TIP3 H186414 2.483 1.821 3.957 -0.1386 1.1053 0.0292 38505TIP3 H286415 2.385 1.885 4.052 -0.1994 0.2460 0.5542 38506TIP3 OH286416 4.930 4.316 10.472 -0.1819 0.6462 0.2039 38506TIP3 H186417 4.994 4.287 10.407 3.4336 0.4321 3.5080 38506TIP3 H286418 4.917 4.240 10.528 -2.6312 1.0448 0.2926 38507TIP3 OH286419 10.803 11.158 10.860 -0.0525 0.0877 0.1339 38507TIP3 H186420 10.855 11.166 10.940 -1.0050 0.2258 0.7570 38507TIP3 H286421 10.713 11.170 10.889 -0.2613 2.9659 -1.3408 38508TIP3 OH286422 4.585 1.111 2.469 -0.8549 -0.1989 0.0810 38508TIP3 H186423 4.648 1.087 2.537 -0.0288 2.3195 0.3080 38508TIP3 H286424 4.514 1.155 2.516 -0.4663 1.2185 -0.6079 38509TIP3 OH286425 5.166 7.672 11.412 0.3066 -0.0919 0.4476 38509TIP3 H186426 5.244 7.632 11.374 0.7537 0.0877 1.1491 38509TIP3 H286427 5.195 7.702 11.499 -0.2157 1.0559 0.2413 38510TIP3 OH286428 5.494 0.003 15.305 0.0251 0.7870 0.7068 38510TIP3 H186429 5.447 12.057 15.351 -1.7619 1.9896 0.7703 38510TIP3 H286430 5.586 12.099 15.308 -0.6250 -1.6811 0.5106 38511TIP3 OH286431 10.929 0.004 12.883 0.4688 0.4690 -0.7352 38511TIP3 H186432 10.956 12.065 12.815 -1.0804 1.2479 -2.1370 38511TIP3 H286433 10.885 0.074 12.835 -1.2665 0.7512 1.1419 38512TIP3 OH286434 3.776 8.531 5.507 0.2373 -0.4777 -0.6637 38512TIP3 H186435 3.738 8.521 5.594 -0.5906 -2.1444 -1.1855 38512TIP3 H286436 3.741 8.614 5.475 0.4787 0.1084 0.5312 38513TIP3 OH286437 9.952 6.003 15.078 -0.6271 -0.3867 0.4401 38513TIP3 H186438 9.980 6.065 15.011 -1.1855 0.2281 0.7594 38513TIP3 H286439 10.028 5.994 15.135 -0.0976 -1.0336 -0.3571 38514TIP3 OH286440 6.405 1.488 4.014 0.2850 -0.5793 -0.0656 38514TIP3 H186441 6.410 1.393 4.023 -1.1194 -0.5951 0.7828 38514TIP3 H286442 6.321 1.512 4.052 0.8772 1.0774 0.3130 38515TIP3 OH286443 1.615 9.964 2.931 -0.4065 -0.3799 0.3534 38515TIP3 H186444 1.645 9.925 3.014 -2.4429 -0.7975 0.9340 38515TIP3 H286445 1.524 9.987 2.947 -0.7402 -0.1443 -1.6837 38516TIP3 OH286446 1.634 10.357 10.848 0.4335 -0.1913 -0.2861 38516TIP3 H186447 1.648 10.452 10.848 -0.1254 -0.1022 0.2795 38516TIP3 H286448 1.710 10.322 10.894 1.7373 -0.2208 -2.2985 38517TIP3 OH286449 1.145 8.465 13.052 -0.3040 0.3050 -0.3311 38517TIP3 H186450 1.193 8.522 13.112 2.0120 -0.2350 -1.5299 38517TIP3 H286451 1.129 8.519 12.975 -0.2474 0.0464 -0.5266 38518TIP3 OH286452 1.494 2.029 5.236 0.2553 -0.2889 0.5861 38518TIP3 H186453 1.485 1.939 5.204 -1.6050 0.5139 -1.3812 38518TIP3 H286454 1.506 2.081 5.157 0.0355 1.3412 1.5963 38519TIP3 OH286455 0.767 1.050 10.611 -0.1162 -0.2554 0.1290 38519TIP3 H186456 0.677 1.041 10.641 -0.1286 -0.5317 0.0051 38519TIP3 H286457 0.807 0.965 10.627 -0.0055 -0.2766 -0.2490 38520TIP3 OH286458 1.119 4.907 14.492 -0.6516 -0.4351 -0.8492 38520TIP3 H186459 1.196 4.852 14.506 -0.6324 -0.2309 -0.0720 38520TIP3 H286460 1.089 4.928 14.581 -1.5361 -0.4193 -1.1441 38521TIP3 OH286461 4.224 10.618 2.506 0.1374 0.2594 0.0704 38521TIP3 H186462 4.259 10.554 2.444 -1.6893 1.4055 -2.3489 38521TIP3 H286463 4.130 10.599 2.510 -0.1378 1.6002 0.7666 38522TIP3 OH286464 11.318 11.625 11.420 -0.5468 0.1267 -0.3470 38522TIP3 H186465 11.302 11.628 11.325 -0.1611 0.3149 -0.4099 38522TIP3 H286466 11.261 11.556 11.452 -2.8925 1.9766 -0.2662 38523TIP3 OH286467 5.906 6.311 0.356 -0.0294 1.1102 -0.1104 38523TIP3 H186468 5.934 6.349 0.273 0.0342 0.6894 -0.2842 38523TIP3 H286469 5.940 6.221 0.354 0.2552 1.1988 0.5125 38524TIP3 OH286470 12.086 1.859 12.945 0.1550 -0.0721 -0.3978 38524TIP3 H186471 12.054 1.949 12.941 0.2663 0.0295 0.6348 38524TIP3 H286472 12.070 1.824 12.858 -0.8395 0.6344 -0.5188 38525TIP3 OH286473 8.718 5.488 14.324 -0.2941 0.2253 -0.4783 38525TIP3 H186474 8.807 5.522 14.318 -0.4018 0.6330 0.0726 38525TIP3 H286475 8.663 5.566 14.317 -0.7320 -0.2286 -3.2126 38526TIP3 OH286476 11.878 11.204 9.468 0.1271 -0.5397 0.1433 38526TIP3 H186477 11.867 11.117 9.430 -2.0059 -0.7149 1.0711 38526TIP3 H286478 11.815 11.259 9.421 1.4922 0.5755 -0.4796 38527TIP3 OH286479 9.037 0.953 14.508 -0.0003 0.4181 -0.2545 38527TIP3 H186480 9.119 0.932 14.552 -0.2603 -0.3320 -0.1161 38527TIP3 H286481 9.063 0.996 14.427 0.5556 -0.4657 -0.5563 38528TIP3 OH286482 5.003 8.762 11.738 0.1469 -0.1146 -0.1670 38528TIP3 H186483 5.053 8.683 11.756 0.6733 -0.2967 -2.1240 38528TIP3 H286484 5.038 8.827 11.799 0.2167 -1.1906 0.9614 38529TIP3 OH286485 0.828 4.805 13.527 -0.8882 0.2083 -0.8685 38529TIP3 H186486 0.748 4.836 13.483 -0.6119 2.1086 -0.1126 38529TIP3 H286487 0.892 4.796 13.456 -0.8067 2.0315 -1.0609 38530TIP3 OH286488 0.619 2.541 15.263 -0.4440 -0.6416 -0.2950 38530TIP3 H186489 0.541 2.536 15.208 -2.5634 2.8870 1.9729 38530TIP3 H286490 0.594 2.495 15.343 -0.9246 1.7263 1.0179 38531TIP3 OH286491 7.901 2.047 11.173 -0.2930 -0.1868 0.4950 38531TIP3 H186492 7.968 2.075 11.235 -2.4061 -0.0819 2.8966 38531TIP3 H286493 7.922 1.955 11.155 0.6884 -0.0536 0.9123 38532TIP3 OH286494 9.680 5.841 12.202 0.8046 -0.0598 -0.2989 38532TIP3 H186495 9.726 5.884 12.274 0.7394 -0.8881 0.2461 38532TIP3 H286496 9.588 5.861 12.216 0.8214 0.0443 -0.3365 38533TIP3 OH286497 9.009 5.000 12.366 0.0855 0.1726 -0.1915 38533TIP3 H186498 9.021 4.914 12.406 -0.5491 -0.8971 -2.1804 38533TIP3 H286499 9.033 5.062 12.435 -1.4128 -1.5236 2.0019 38534TIP3 OH286500 9.635 1.840 4.301 -0.3279 -0.0979 0.1651 38534TIP3 H186501 9.662 1.836 4.393 0.4662 1.2147 0.0138 38534TIP3 H286502 9.539 1.837 4.304 -0.3041 -0.1768 1.0266 38535TIP3 OH286503 9.424 10.919 3.804 -0.4073 -0.1155 -0.3687 38535TIP3 H186504 9.494 10.904 3.740 0.9558 2.8485 0.2872 38535TIP3 H286505 9.451 10.868 3.881 0.2685 -0.1395 -0.6158 38536TIP3 OH286506 2.441 8.800 2.398 -0.1607 0.0857 -0.1912 38536TIP3 H186507 2.370 8.864 2.397 1.0819 1.5643 -1.7132 38536TIP3 H286508 2.457 8.783 2.491 -1.1098 1.3617 0.2362 38537TIP3 OH286509 9.745 4.200 2.182 0.0673 0.2758 -0.8984 38537TIP3 H186510 9.656 4.226 2.204 0.0383 -0.3303 -0.2550 38537TIP3 H286511 9.799 4.235 2.253 -0.1611 -2.6263 0.8886 38538TIP3 OH286512 10.407 11.351 5.177 -0.1002 0.0815 0.3277 38538TIP3 H186513 10.420 11.265 5.139 -3.1255 -0.9432 1.2986 38538TIP3 H286514 10.361 11.401 5.109 1.0503 0.7430 0.0108 38539TIP3 OH286515 10.051 4.561 13.209 -0.0085 -0.2058 -1.0302 38539TIP3 H186516 10.111 4.563 13.284 0.3348 1.3124 -1.3157 38539TIP3 H286517 9.970 4.599 13.243 0.1604 0.5186 -1.4217 38540TIP3 OH286518 0.785 5.488 2.816 0.4689 0.4028 -0.1260 38540TIP3 H186519 0.813 5.428 2.886 1.2322 -0.5723 -1.2221 38540TIP3 H286520 0.863 5.539 2.796 0.9324 -0.8511 -1.7400 38541TIP3 OH286521 9.163 10.963 2.873 -0.0304 0.3324 -0.0650 38541TIP3 H186522 9.174 10.971 2.779 0.3134 -1.5988 -0.2275 38541TIP3 H286523 9.205 11.041 2.909 1.3781 0.2346 -1.4202 38542TIP3 OH286524 5.931 5.847 5.597 0.7571 -0.3068 -0.4458 38542TIP3 H186525 5.957 5.779 5.659 1.0439 1.2895 1.2701 38542TIP3 H286526 5.838 5.861 5.615 0.7422 -0.1210 -0.6778 38543TIP3 OH286527 11.562 0.431 1.485 -0.3593 0.2521 -0.3504 38543TIP3 H186528 11.518 0.492 1.545 -0.4544 -1.5808 1.5882 38543TIP3 H286529 11.526 0.345 1.508 -1.5051 -0.4582 -4.1209 38544TIP3 OH286530 5.247 6.279 12.352 -0.1418 0.4721 0.7821 38544TIP3 H186531 5.333 6.274 12.393 0.3272 1.4324 -0.0498 38544TIP3 H286532 5.200 6.345 12.404 -0.8492 -0.9468 2.0215 38545TIP3 OH286533 10.639 6.655 4.647 -0.1800 -0.4142 -0.4325 38545TIP3 H186534 10.650 6.598 4.724 1.9442 0.1514 -0.2427 38545TIP3 H286535 10.672 6.740 4.676 0.2290 -0.0726 -1.8198 38546TIP3 OH286536 3.290 6.371 12.805 0.1790 -0.0533 -0.0424 38546TIP3 H186537 3.382 6.361 12.778 1.1404 1.5197 2.2731 38546TIP3 H286538 3.250 6.421 12.735 1.7562 1.2987 -0.0503 38547TIP3 OH286539 4.958 6.981 4.720 0.1630 0.1126 0.4168 38547TIP3 H186540 5.005 6.925 4.782 -1.5082 -0.0882 1.5495 38547TIP3 H286541 4.984 6.949 4.634 2.2328 0.1442 0.9748 38548TIP3 OH286542 1.725 5.160 3.899 0.4678 -0.1557 -0.1608 38548TIP3 H186543 1.638 5.164 3.939 -0.0383 1.1789 -1.3153 38548TIP3 H286544 1.762 5.078 3.931 -1.0572 -0.5660 0.6620 38549TIP3 OH286545 11.627 5.913 1.142 -0.3173 0.4485 -0.1684 38549TIP3 H186546 11.615 5.922 1.237 2.3585 0.5018 0.2541 38549TIP3 H286547 11.586 5.829 1.121 0.1658 -0.2064 1.3134 38550TIP3 OH286548 2.712 1.708 2.854 -0.1076 0.5515 0.3462 38550TIP3 H186549 2.751 1.636 2.804 0.5664 0.2320 1.3152 38550TIP3 H286550 2.780 1.734 2.916 -0.5940 1.5718 0.4712 38551TIP3 OH286551 10.562 0.970 0.815 0.4709 -0.2702 0.4259 38551TIP3 H186552 10.467 0.967 0.820 0.4248 0.7263 0.3143 38551TIP3 H286553 10.582 0.976 0.722 0.6520 -0.7045 0.4352 38552TIP3 OH286554 5.617 6.338 3.097 0.8308 -0.1385 -0.1826 38552TIP3 H186555 5.586 6.306 3.012 -0.6525 0.2496 0.1761 38552TIP3 H286556 5.653 6.425 3.078 0.9886 -0.2666 -0.4868 38553TIP3 OH286557 3.379 4.642 11.829 -0.0086 0.4392 0.0036 38553TIP3 H186558 3.371 4.681 11.916 -0.4068 -0.4138 0.3687 38553TIP3 H286559 3.453 4.687 11.789 -0.7844 1.9258 0.1852 38554TIP3 OH286560 0.966 6.224 2.785 -0.5313 -0.6153 -0.6303 38554TIP3 H186561 0.882 6.195 2.749 -0.0943 -0.6254 -1.6570 38554TIP3 H286562 1.008 6.272 2.714 -0.0795 0.2442 0.1855 38555TIP3 OH286563 11.461 7.921 13.817 -0.3766 -0.1658 0.4843 38555TIP3 H186564 11.443 7.976 13.740 -0.0668 1.1733 1.3285 38555TIP3 H286565 11.439 7.832 13.789 0.2481 0.2112 -1.3246 38556TIP3 OH286566 3.734 11.786 0.615 0.3378 -0.0258 0.4734 38556TIP3 H186567 3.743 11.857 0.678 -0.6016 0.5951 -0.0604 38556TIP3 H286568 3.792 11.810 0.543 -1.6150 1.3954 -0.7148 38557TIP3 OH286569 9.129 4.552 0.270 0.0800 -0.4366 0.4747 38557TIP3 H186570 9.214 4.558 0.313 0.8911 -1.4204 -0.8946 38557TIP3 H286571 9.086 4.477 0.312 0.3605 -0.6178 0.4448 38558TIP3 OH286572 8.455 4.307 1.950 0.4756 0.4721 0.4451 38558TIP3 H186573 8.362 4.330 1.955 -0.3553 -1.7862 -1.9653 38558TIP3 H286574 8.479 4.325 1.859 1.5022 -1.7797 0.1859 38559TIP3 OH286575 0.068 2.189 4.946 0.4709 -0.4046 0.0863 38559TIP3 H186576 0.089 2.167 5.037 -0.2364 -1.7495 -0.0430 38559TIP3 H286577 12.098 2.210 4.948 -0.0102 -2.3163 -0.6093 38560TIP3 OH286578 3.763 9.812 12.967 0.2817 0.8199 -0.2807 38560TIP3 H186579 3.751 9.731 13.016 0.1627 0.8810 -0.2079 38560TIP3 H286580 3.693 9.810 12.901 1.0410 0.2562 -1.1016 38561TIP3 OH286581 6.824 11.911 12.033 -0.1722 -0.1184 -0.5594 38561TIP3 H186582 6.819 11.963 11.952 0.0879 -0.7928 -1.0158 38561TIP3 H286583 6.734 11.884 12.051 -0.3353 0.6288 -0.2235 38562TIP3 OH286584 1.628 0.808 15.409 -0.3984 -0.6686 0.5020 38562TIP3 H186585 1.600 0.842 15.324 -3.3192 -0.2074 1.5583 38562TIP3 H286586 1.694 0.871 15.439 1.9889 -1.7203 -2.0140 38563TIP3 OH286587 3.156 0.089 1.233 -0.1554 -0.2649 -0.3702 38563TIP3 H186588 3.168 0.030 1.308 1.3599 -0.3066 -0.6111 38563TIP3 H286589 3.148 0.031 1.157 -2.1057 -0.2379 -0.2287 38564TIP3 OH286590 5.813 6.845 11.618 0.3018 0.3999 -0.1112 38564TIP3 H186591 5.810 6.897 11.538 -2.2427 -0.1631 -0.4661 38564TIP3 H286592 5.846 6.760 11.590 -0.9029 0.0958 -0.6816 38565TIP3 OH286593 8.671 8.586 11.442 -0.9684 -0.6534 -0.6420 38565TIP3 H186594 8.601 8.611 11.382 -1.2454 -0.3532 -0.1961 38565TIP3 H286595 8.644 8.501 11.477 -1.6836 -0.0155 0.4007 38566TIP3 OH286596 10.609 6.286 12.643 0.2465 -0.0031 -0.3474 38566TIP3 H186597 10.557 6.206 12.649 1.0645 -0.5761 -0.6703 38566TIP3 H286598 10.692 6.258 12.603 0.2401 1.1442 -1.2394 38567TIP3 OH286599 11.549 1.928 3.799 0.4164 0.1031 0.1461 38567TIP3 H186600 11.630 1.970 3.828 -0.1095 1.1509 0.1159 38567TIP3 H286601 11.493 1.927 3.877 0.5188 -0.8298 0.2288 38568TIP3 OH286602 8.494 2.396 3.375 -0.1475 0.4413 0.0784 38568TIP3 H186603 8.560 2.463 3.363 -0.8593 1.3426 1.0292 38568TIP3 H286604 8.411 2.444 3.382 -0.9100 -0.6480 -0.9801 38569TIP3 OH286605 3.728 7.043 14.531 -0.1170 -0.3180 -0.6358 38569TIP3 H186606 3.674 6.966 14.548 0.5270 -0.5231 0.6057 38569TIP3 H286607 3.709 7.101 14.605 0.3324 0.1828 -0.9128 38570TIP3 OH286608 3.573 8.415 10.734 0.1398 0.1446 -0.6164 38570TIP3 H186609 3.658 8.458 10.741 -0.9712 2.2205 1.8965 38570TIP3 H286610 3.593 8.325 10.707 3.1742 0.3968 0.4624 38571TIP3 OH286611 3.290 11.509 6.016 -0.4913 0.3106 0.0045 38571TIP3 H186612 3.357 11.571 5.987 -0.0483 0.2567 0.8826 38571TIP3 H286613 3.256 11.548 6.097 0.6894 -1.1834 1.2820 38572TIP3 OH286614 2.281 9.733 4.850 -0.2463 -0.0873 0.3527 38572TIP3 H186615 2.221 9.783 4.795 1.2590 2.9137 1.2369 38572TIP3 H286616 2.316 9.665 4.792 -0.7740 1.2119 -1.5855 38573TIP3 OH286617 4.332 1.965 3.177 -0.2045 -0.0171 -0.4745 38573TIP3 H186618 4.313 2.040 3.234 1.7538 -1.7179 2.7393 38573TIP3 H286619 4.323 1.888 3.234 -1.5902 -2.2996 -3.4596 38574TIP3 OH286620 11.695 10.333 11.248 -0.0412 0.2084 0.4024 38574TIP3 H186621 11.661 10.306 11.333 0.4383 1.7791 1.1328 38574TIP3 H286622 11.654 10.418 11.232 -1.4820 -0.7979 -1.7821 38575TIP3 OH286623 10.133 10.825 1.581 -0.2687 0.4718 0.0917 38575TIP3 H186624 10.057 10.839 1.525 0.2352 1.4188 -0.3647 38575TIP3 H286625 10.114 10.743 1.626 -1.5457 0.6729 -0.0438 38576TIP3 OH286626 7.364 10.970 1.686 0.6207 0.6778 0.1734 38576TIP3 H186627 7.434 10.921 1.731 -0.7804 -0.5612 1.0967 38576TIP3 H286628 7.336 10.912 1.616 1.2757 1.6726 -0.9532 38577TIP3 OH286629 4.605 8.381 11.085 -0.5608 0.4111 -0.1344 38577TIP3 H186630 4.561 8.333 11.015 0.4484 -1.7213 0.6100 38577TIP3 H286631 4.665 8.440 11.039 -1.7027 0.8675 -1.0797 38578TIP3 OH286632 3.306 0.025 0.982 -0.4463 0.7826 -0.2972 38578TIP3 H186633 3.304 12.064 1.027 -0.2070 1.3466 0.8083 38578TIP3 H286634 3.329 0.003 0.891 0.6948 -0.2507 0.2093 38579TIP3 OH286635 11.281 8.024 14.338 -0.2045 0.2523 -0.1906 38579TIP3 H186636 11.359 8.032 14.284 0.1344 -0.9736 0.0661 38579TIP3 H286637 11.219 8.088 14.302 -0.1996 -0.8838 -2.4144 38580TIP3 OH286638 9.453 8.549 3.869 -0.4852 0.4111 -0.6377 38580TIP3 H186639 9.493 8.633 3.847 1.7892 0.1831 1.9987 38580TIP3 H286640 9.425 8.559 3.960 0.5715 -1.8668 0.0236 38581TIP3 OH286641 2.852 8.301 14.728 0.6981 -0.1567 -0.6248 38581TIP3 H186642 2.854 8.381 14.781 -3.5710 0.4028 -1.0007 38581TIP3 H286643 2.942 8.293 14.696 2.2126 2.4091 2.3258 38582TIP3 OH286644 6.679 4.851 0.312 -0.2748 -0.0013 0.1927 38582TIP3 H186645 6.743 4.803 0.365 0.8229 0.4297 -0.7126 38582TIP3 H286646 6.649 4.786 0.248 -1.9156 -0.6481 1.5291 38583TIP3 OH286647 8.622 2.713 12.607 -0.0271 0.1775 0.5969 38583TIP3 H186648 8.547 2.721 12.548 -0.7185 1.8164 1.6351 38583TIP3 H286649 8.611 2.628 12.649 1.1218 -1.6389 -2.3786 38584TIP3 OH286650 3.058 11.504 0.144 0.6873 0.1356 0.1762 38584TIP3 H186651 3.057 11.521 0.238 -0.2430 -1.2406 0.4462 38584TIP3 H286652 2.983 11.446 0.129 1.2310 -0.2391 -1.2990 38585TIP3 OH286653 8.867 11.400 2.921 -0.0257 0.3290 0.1361 38585TIP3 H186654 8.933 11.470 2.928 -0.7455 1.4083 -2.5956 38585TIP3 H286655 8.888 11.355 2.839 -0.3215 -1.9484 1.2366 38586TIP3 OH286656 11.342 2.390 0.319 0.7312 -0.1322 0.0655 38586TIP3 H186657 11.393 2.317 0.283 0.1879 -0.7487 0.5383 38586TIP3 H286658 11.258 2.351 0.344 0.8475 0.4165 1.3810 38587TIP3 OH286659 2.201 3.848 11.175 -0.2806 0.1225 0.1785 38587TIP3 H186660 2.270 3.808 11.122 -0.1554 0.3187 0.1932 38587TIP3 H286661 2.160 3.912 11.116 1.3706 2.0377 0.9980 38588TIP3 OH286662 9.728 2.133 2.204 -0.2819 -0.0680 0.1751 38588TIP3 H186663 9.717 2.227 2.214 -0.6922 -0.2539 1.7433 38588TIP3 H286664 9.654 2.095 2.250 1.3945 -1.1777 2.1582 38589TIP3 OH286665 11.281 2.288 14.710 -0.0029 0.2898 -0.1030 38589TIP3 H186666 11.338 2.281 14.634 -2.2296 -0.8026 -1.7924 38589TIP3 H286667 11.197 2.316 14.675 -0.8193 0.8875 2.1443 38590TIP3 OH286668 5.404 11.445 1.364 0.3103 -0.0272 0.0592 38590TIP3 H186669 5.459 11.501 1.419 0.7988 0.6328 -1.0577 38590TIP3 H286670 5.388 11.498 1.285 0.7852 -1.4526 -1.0315 38591TIP3 OH286671 2.319 1.687 12.484 -0.4522 -0.1483 0.1020 38591TIP3 H186672 2.339 1.605 12.529 0.5050 -0.3057 -0.5851 38591TIP3 H286673 2.381 1.750 12.521 -0.1292 -0.1117 -0.4950 38592TIP3 OH286674 7.760 10.203 12.130 0.4470 -0.0119 0.0754 38592TIP3 H186675 7.825 10.134 12.119 -0.0976 -0.4590 -0.4000 38592TIP3 H286676 7.678 10.157 12.151 0.3335 0.5543 0.9570 38593TIP3 OH286677 10.563 8.504 5.868 0.1753 0.4310 0.1719 38593TIP3 H186678 10.512 8.466 5.797 -0.5828 0.8570 0.4765 38593TIP3 H286679 10.636 8.443 5.881 -1.3763 -1.3419 1.1286 38594TIP3 OH286680 5.439 4.718 2.334 0.0650 -0.0431 0.1078 38594TIP3 H186681 5.492 4.724 2.254 -0.6774 -0.6166 -0.4363 38594TIP3 H286682 5.351 4.698 2.303 -0.7090 1.8843 0.9351 38595TIP3 OH286683 4.598 3.047 1.314 -0.4805 -0.7574 -0.3655 38595TIP3 H186684 4.666 3.104 1.350 -0.6094 -0.6331 -0.3158 38595TIP3 H286685 4.574 3.089 1.231 -0.7447 -0.6055 -0.2159 38596TIP3 OH286686 8.835 10.480 2.016 0.2949 -0.1719 -0.1783 38596TIP3 H186687 8.873 10.394 1.999 1.3606 0.2335 0.0915 38596TIP3 H286688 8.750 10.462 2.055 0.4788 -1.0972 -0.1969 38597TIP3 OH286689 4.559 11.028 14.307 -0.8127 -0.4986 -0.4284 38597TIP3 H186690 4.546 11.053 14.216 -0.6225 -0.7448 -0.5257 38597TIP3 H286691 4.479 10.982 14.331 0.3508 -3.3017 -1.4685 38598TIP3 OH286692 0.339 8.999 11.043 0.3845 -0.1233 0.1276 38598TIP3 H186693 0.274 9.016 10.975 -2.5417 -0.3452 2.6721 38598TIP3 H286694 0.381 9.084 11.056 1.2194 -0.1234 -2.0165 38599TIP3 OH286695 5.772 11.542 3.044 0.1850 -0.5625 -0.1591 38599TIP3 H186696 5.813 11.595 2.976 1.8532 -0.3401 0.9634 38599TIP3 H286697 5.820 11.564 3.124 -1.1746 -1.4313 0.9414 38600TIP3 OH286698 1.220 2.136 2.414 -0.0539 0.5703 -0.2866 38600TIP3 H186699 1.200 2.098 2.329 1.2780 1.9580 -1.2659 38600TIP3 H286700 1.212 2.062 2.475 -2.2740 -0.1757 -1.3759 38601TIP3 OH286701 10.377 8.117 1.704 0.3240 -0.1059 0.0424 38601TIP3 H186702 10.402 8.195 1.754 0.0298 -0.1810 0.3154 38601TIP3 H286703 10.309 8.076 1.757 0.2854 -0.4019 -0.2341 38602TIP3 OH286704 11.287 8.590 3.500 0.2107 -0.4006 -0.0677 38602TIP3 H186705 11.294 8.645 3.578 0.5833 -1.5178 0.7161 38602TIP3 H286706 11.372 8.600 3.456 0.9186 -1.6165 0.9668 38603TIP3 OH286707 5.047 4.017 3.953 -0.0964 -0.2966 -0.2878 38603TIP3 H186708 5.028 4.089 3.893 -0.9300 -0.6669 -0.4723 38603TIP3 H286709 4.978 3.953 3.937 -0.5160 -0.2855 1.2628 38604TIP3 OH286710 2.152 0.602 12.100 0.1745 -0.1971 0.3529 38604TIP3 H186711 2.172 0.628 12.190 0.0088 2.1264 -0.2213 38604TIP3 H286712 2.210 0.528 12.083 2.3315 1.1346 1.4385 38605TIP3 OH286713 10.459 9.033 13.017 0.9812 0.1309 -0.1918 38605TIP3 H186714 10.464 8.979 13.096 0.7169 0.2526 -0.0910 38605TIP3 H286715 10.547 9.029 12.980 0.8332 -0.7796 -0.4623 38606TIP3 OH286716 0.331 5.188 2.284 -0.4419 -0.4436 0.1911 38606TIP3 H186717 0.406 5.192 2.224 -0.4307 0.9030 0.2644 38606TIP3 H286718 0.273 5.122 2.246 -0.9703 1.1524 -1.9745 38607TIP3 OH286719 3.809 1.846 14.681 -0.0883 -1.0983 -0.3797 38607TIP3 H186720 3.856 1.924 14.654 -3.0637 0.8730 -0.3343 38607TIP3 H286721 3.823 1.841 14.775 -0.4985 -0.1262 -0.2570 38608TIP3 OH286722 11.225 9.831 9.115 0.4370 0.3589 0.1192 38608TIP3 H186723 11.148 9.798 9.160 0.5985 0.9254 0.8340 38608TIP3 H286724 11.190 9.875 9.037 0.2524 -1.8791 -1.1606 38609TIP3 OH286725 1.988 4.785 3.733 -0.6638 0.1118 0.3703 38609TIP3 H186726 2.061 4.834 3.696 -0.0314 1.1092 2.6935 38609TIP3 H286727 1.992 4.804 3.827 -1.1948 -3.3812 1.2588 38610TIP3 OH286728 2.652 6.854 14.188 -0.4328 -0.1405 -0.0152 38610TIP3 H186729 2.664 6.765 14.220 -0.3405 -0.8924 -2.0144 38610TIP3 H286730 2.567 6.881 14.222 0.0533 -0.5150 1.5930 38611TIP3 OH286731 7.805 8.956 2.341 -0.1522 0.2697 -0.2053 38611TIP3 H186732 7.866 9.016 2.298 -0.3126 -0.4181 -1.4474 38611TIP3 H286733 7.755 8.917 2.269 -1.6652 0.3825 0.7383 38612TIP3 OH286734 3.002 11.424 2.628 -0.0503 0.3859 0.3624 38612TIP3 H186735 2.998 11.328 2.634 0.2521 0.3905 0.6689 38612TIP3 H286736 3.096 11.444 2.633 -0.0670 0.6597 -0.3412 38613TIP3 OH286737 6.626 11.416 0.833 0.3386 0.6008 -0.9678 38613TIP3 H186738 6.688 11.348 0.808 -0.4561 0.2483 -2.0492 38613TIP3 H286739 6.575 11.432 0.754 -0.9750 0.8518 -0.0984 38614TIP3 OH286740 1.082 3.069 1.389 -0.1713 0.5020 -0.2929 38614TIP3 H186741 1.042 3.092 1.305 -1.2668 -0.0923 0.0433 38614TIP3 H286742 1.131 2.989 1.371 -0.0237 0.6317 -0.4692 38615TIP3 OH286743 7.343 6.721 12.737 0.2969 -0.2390 0.2232 38615TIP3 H186744 7.432 6.741 12.709 0.1745 -1.7865 -1.3962 38615TIP3 H286745 7.348 6.717 12.832 2.0713 -0.8610 0.1288 38616TIP3 OH286746 11.996 6.815 10.149 0.5633 0.5180 0.0764 38616TIP3 H186747 12.003 6.910 10.136 -0.0057 0.4617 -0.7020 38616TIP3 H286748 12.006 6.779 10.061 1.3395 -0.1882 0.4383 38617TIP3 OH286749 1.345 9.121 0.918 -0.3255 0.0521 0.5714 38617TIP3 H186750 1.420 9.175 0.893 -0.3919 0.1455 0.5726 38617TIP3 H286751 1.296 9.175 0.979 -0.0549 -0.2562 1.0638 38618TIP3 OH286752 7.323 12.054 0.181 -0.5672 -0.1991 0.4178 38618TIP3 H186753 7.354 12.057 0.271 1.3299 1.1885 -0.2215 38618TIP3 H286754 7.293 0.020 0.163 -1.1519 -0.5206 -0.2534 38619TIP3 OH286755 8.065 8.506 12.616 -0.6198 0.5396 0.0443 38619TIP3 H186756 8.042 8.505 12.523 -0.6234 0.3924 0.0468 38619TIP3 H286757 7.981 8.511 12.661 -0.6434 0.0851 0.0527 38620TIP3 OH286758 0.219 2.100 0.819 0.2747 0.1603 -0.2158 38620TIP3 H186759 0.125 2.086 0.806 0.3165 1.2172 -2.0216 38620TIP3 H286760 0.251 2.017 0.853 -1.2282 -0.4108 -0.1332 38621TIP3 OH286761 10.841 10.283 12.233 -0.1029 0.3408 -0.4201 38621TIP3 H186762 10.872 10.271 12.323 0.9619 3.2706 -0.2951 38621TIP3 H286763 10.756 10.239 12.231 -0.7965 1.3354 2.4442 38622TIP3 OH286764 5.998 0.323 2.146 0.0051 0.4467 -0.0916 38622TIP3 H186765 5.941 0.370 2.086 1.6174 1.9549 -0.5377 38622TIP3 H286766 6.013 0.385 2.218 0.8493 0.0004 0.1333 38623TIP3 OH286767 11.644 4.697 10.873 0.4733 0.8133 -0.3930 38623TIP3 H186768 11.611 4.617 10.831 0.2156 0.1838 0.9579 38623TIP3 H286769 11.730 4.711 10.833 1.2928 -1.1463 0.5779 38624TIP3 OH286770 4.952 1.405 3.157 -0.1607 -0.0074 0.4309 38624TIP3 H186771 4.902 1.405 3.075 3.2340 1.0041 -1.8274 38624TIP3 H286772 5.010 1.329 3.150 1.1113 0.8494 1.2494 38625TIP3 OH286773 9.483 0.401 1.104 0.0251 -0.1624 0.3938 38625TIP3 H186774 9.442 0.485 1.082 2.1014 0.2913 -2.1410 38625TIP3 H286775 9.567 0.424 1.142 -0.0377 -1.0998 1.1301 38626TIP3 OH286776 0.204 6.931 4.274 -0.3919 0.2308 -0.0759 38626TIP3 H186777 0.208 6.969 4.187 -1.0044 1.6352 0.4840 38626TIP3 H286778 0.272 6.977 4.324 -2.1811 1.8446 1.0381 38627TIP3 OH286779 8.845 3.524 11.400 -0.5982 -0.3468 -0.0973 38627TIP3 H186780 8.790 3.599 11.423 -0.7552 -0.4506 -0.1367 38627TIP3 H286781 8.863 3.535 11.307 1.2102 0.8471 0.3379 38628TIP3 OH286782 11.392 8.256 0.890 -0.0898 0.2117 -0.2197 38628TIP3 H186783 11.371 8.194 0.960 0.5966 0.9040 0.6210 38628TIP3 H286784 11.334 8.331 0.906 1.1700 1.0594 0.6099 38629TIP3 OH286785 4.249 10.004 5.601 0.5470 -0.2424 -0.3211 38629TIP3 H186786 4.207 10.077 5.556 0.5284 -0.6643 -1.0034 38629TIP3 H286787 4.194 9.988 5.677 -0.5059 -0.7451 -1.1686 38630TIP3 OH286788 10.695 7.105 12.742 -0.3355 0.2785 -0.4137 38630TIP3 H186789 10.761 7.036 12.735 0.2901 0.9013 -0.8383 38630TIP3 H286790 10.659 7.096 12.830 -0.2777 -0.5937 -0.4725 38631TIP3 OH286791 5.947 11.912 3.468 0.0296 -0.1311 0.5069 38631TIP3 H186792 5.898 11.971 3.410 -0.3548 0.3173 1.2666 38631TIP3 H286793 5.887 11.895 3.540 0.1577 -1.4446 0.3177 38632TIP3 OH286794 8.411 9.091 2.446 0.6567 0.2721 0.2009 38632TIP3 H186795 8.372 9.032 2.381 2.3567 -0.5489 -0.1502 38632TIP3 H286796 8.408 9.041 2.528 -1.4236 1.2796 0.7974 38633TIP3 OH286797 6.929 9.383 0.925 0.3396 0.1697 -0.1250 38633TIP3 H186798 6.866 9.312 0.938 0.1530 -0.2083 -2.6263 38633TIP3 H286799 7.012 9.338 0.907 1.1008 0.6632 1.8740 38634TIP3 OH286800 10.601 11.134 12.246 -0.0698 -0.1527 -0.6330 38634TIP3 H186801 10.613 11.105 12.337 -1.5611 -0.2382 -0.4289 38634TIP3 H286802 10.670 11.198 12.232 -0.1551 0.2813 0.7686 38635TIP3 OH286803 1.383 10.085 4.426 0.5496 0.3982 0.0269 38635TIP3 H186804 1.370 10.061 4.334 -3.4908 3.4795 -0.4428 38635TIP3 H286805 1.443 10.159 4.423 1.9279 -0.6720 0.1481 38636TIP3 OH286806 6.975 3.993 12.826 0.4005 -0.3350 0.1051 38636TIP3 H186807 7.062 4.012 12.862 0.9611 -2.8959 0.3624 38636TIP3 H286808 6.929 4.076 12.827 3.3802 1.5093 -1.6153 38637TIP3 OH286809 4.668 11.127 11.393 0.4883 0.0072 -0.2241 38637TIP3 H186810 4.595 11.179 11.358 1.2506 1.5686 0.4038 38637TIP3 H286811 4.672 11.050 11.336 -0.4553 0.8109 -1.4320 38638TIP3 OH286812 1.225 7.995 0.736 0.0716 0.2848 0.0644 38638TIP3 H186813 1.140 7.956 0.715 0.7785 -0.9396 -0.6350 38638TIP3 H286814 1.288 7.946 0.683 1.0622 2.1801 -0.6362 38639TIP3 OH286815 9.254 4.899 3.559 0.0126 0.5352 0.3938 38639TIP3 H186816 9.310 4.821 3.550 -2.0542 -0.7802 -2.0458 38639TIP3 H286817 9.177 4.868 3.607 0.4158 1.8707 2.0154 38640TIP3 OH286818 0.671 5.565 1.131 -0.7840 -0.4537 0.2222 38640TIP3 H186819 0.673 5.622 1.054 -0.5163 0.3792 0.8336 38640TIP3 H286820 0.761 5.533 1.139 -0.9264 -0.9500 -0.1010 38641TIP3 OH286821 10.274 12.120 10.986 0.8146 -0.6101 1.2047 38641TIP3 H186822 10.310 0.020 10.900 0.1843 -1.4660 0.6936 38641TIP3 H286823 10.303 0.067 11.044 -1.0993 1.5351 -0.2679 38642TIP3 OH286824 1.947 8.930 0.441 -0.2974 0.0178 0.1090 38642TIP3 H186825 1.864 8.953 0.400 -0.1385 3.5064 1.3459 38642TIP3 H286826 1.946 8.978 0.524 1.1971 -3.2893 2.2377 38643TIP3 OH286827 9.937 11.199 14.676 0.2746 0.0514 0.3785 38643TIP3 H186828 9.849 11.162 14.678 -1.0980 2.9495 -0.2410 38643TIP3 H286829 9.993 11.128 14.643 -1.8181 -1.8352 0.6651 38644TIP3 OH286830 6.293 11.860 2.771 0.6999 -0.0137 -0.0364 38644TIP3 H186831 6.336 11.902 2.846 -0.0543 -2.8065 2.1447 38644TIP3 H286832 6.200 11.881 2.782 0.7116 0.5175 -0.8907 38645TIP3 OH286833 8.210 12.011 3.692 0.1903 0.2626 0.4065 38645TIP3 H186834 8.220 11.971 3.779 1.2857 -1.6055 -0.5215 38645TIP3 H286835 8.134 12.068 3.701 0.6396 0.6189 2.7606 38646TIP3 OH286836 10.046 11.618 1.650 -0.4121 -0.6459 -0.1743 38646TIP3 H186837 10.046 11.569 1.568 0.1210 0.6482 -0.9778 38646TIP3 H286838 10.081 11.704 1.627 0.1356 -0.3782 1.4855 38647TIP3 OH286839 6.978 1.698 9.496 -0.6508 0.1971 0.1574 38647TIP3 H186840 7.036 1.680 9.422 0.1965 -0.3360 0.9322 38647TIP3 H286841 6.988 1.792 9.511 -1.2320 0.4168 -0.7188 38648TIP3 OH286842 12.093 8.883 11.638 0.2588 0.1581 0.1967 38648TIP3 H186843 12.071 8.976 11.651 1.0661 0.3375 0.3537 38648TIP3 H286844 12.078 8.843 11.724 -0.3418 0.0890 0.0618 38649TIP3 OH286845 8.714 4.490 3.800 -0.2582 0.3733 0.3480 38649TIP3 H186846 8.731 4.412 3.853 -0.2235 -0.0896 -0.3381 38649TIP3 H286847 8.800 4.515 3.766 -0.0551 1.4891 1.6149 38650TIP3 OH286848 7.553 8.953 11.655 -0.3574 -0.3346 0.4633 38650TIP3 H186849 7.555 8.987 11.566 0.5523 0.2480 0.6887 38650TIP3 H286850 7.463 8.963 11.684 -0.2133 1.4640 0.3556 38651TIP3 OH286851 1.931 3.030 13.927 0.2696 -0.5993 -0.0521 38651TIP3 H186852 1.885 2.980 13.860 -0.7635 3.2116 -2.4732 38651TIP3 H286853 2.019 3.044 13.890 -0.5385 2.1708 -1.2043 38652TIP3 OH286854 9.074 9.022 4.064 -0.2504 0.0314 -0.0047 38652TIP3 H186855 8.987 9.054 4.040 -0.6615 0.0644 1.4337 38652TIP3 H286856 9.131 9.051 3.993 -1.0304 1.8929 0.0671 38653TIP3 OH286857 4.656 11.980 15.275 0.1698 -0.3116 -0.2880 38653TIP3 H186858 4.663 12.017 15.187 2.2170 2.7461 0.9885 38653TIP3 H286859 4.658 12.056 15.333 -0.0972 -2.2576 2.4790 38654TIP3 OH286860 10.675 6.919 14.473 0.1338 0.3297 0.1433 38654TIP3 H186861 10.643 6.863 14.543 -1.2949 -0.5833 -1.1677 38654TIP3 H286862 10.597 6.939 14.420 1.0285 1.5931 -0.7682 38655TIP3 OH286863 11.562 8.040 14.198 0.6289 -0.5239 0.5196 38655TIP3 H186864 11.571 7.978 14.125 2.4231 0.5274 -0.2171 38655TIP3 H286865 11.581 8.125 14.159 -0.9018 0.4023 1.7067 38656TIP3 OH286866 4.264 3.054 9.950 -0.3485 0.3265 -0.2436 38656TIP3 H186867 4.187 3.083 9.902 0.5630 -0.0863 -2.0379 38656TIP3 H286868 4.233 2.986 10.009 -1.2831 -0.1204 -1.2384 38657TIP3 OH286869 4.991 9.945 14.075 0.0874 0.2468 0.4103 38657TIP3 H186870 4.926 10.014 14.084 -0.1171 0.1262 -0.1174 38657TIP3 H286871 4.963 9.895 13.999 1.1542 0.5651 -0.2138 38658TIP3 OH286872 9.397 2.750 9.964 0.1544 0.0458 0.0565 38658TIP3 H186873 9.355 2.828 10.001 0.8736 0.2538 0.4593 38658TIP3 H286874 9.486 2.779 9.944 0.5283 -0.7554 0.5101 38659TIP3 OH286875 4.449 8.182 15.360 -0.2150 -0.5111 0.2869 38659TIP3 H186876 4.402 8.107 15.322 0.1876 -0.5574 -0.1174 38659TIP3 H286877 4.526 8.144 15.401 -0.8573 -0.5190 1.5523 38660TIP3 OH286878 9.590 11.339 12.084 -0.0988 -0.3143 -0.3336 38660TIP3 H186879 9.604 11.328 11.990 -2.1996 0.5806 -0.8041 38660TIP3 H286880 9.651 11.408 12.110 -2.9569 3.3204 -2.2261 38661TIP3 OH286881 5.162 9.172 13.444 0.0109 0.6720 0.6576 38661TIP3 H186882 5.153 9.166 13.539 -1.1492 0.0005 0.5163 38661TIP3 H286883 5.143 9.083 13.413 -0.5054 1.1021 -0.2667 38662TIP3 OH286884 3.642 3.238 2.033 -0.9986 -0.0270 -0.2197 38662TIP3 H186885 3.703 3.268 2.100 1.9635 0.1742 -2.7705 38662TIP3 H286886 3.605 3.318 1.995 -0.2441 0.0308 -0.8607 38663TIP3 OH286887 0.920 1.604 4.734 0.1938 0.7763 -0.2894 38663TIP3 H186888 0.877 1.533 4.782 -1.4162 2.2171 0.5141 38663TIP3 H286889 0.997 1.626 4.786 1.2995 -0.9614 -1.0604 38664TIP3 OH286890 6.743 2.961 5.496 -0.7062 0.3734 0.1017 38664TIP3 H186891 6.796 2.987 5.420 0.0438 -1.4669 -0.0588 38664TIP3 H286892 6.725 2.869 5.481 -0.5276 -0.0310 2.1718 38665TIP3 OH286893 1.064 1.802 5.334 -0.4026 -0.0480 -0.4072 38665TIP3 H186894 1.156 1.783 5.352 -0.7959 -0.9923 0.7230 38665TIP3 H286895 1.040 1.741 5.265 -0.9355 -1.9357 1.3477 38666TIP3 OH286896 9.740 3.609 1.892 -0.6629 -0.7579 0.8208 38666TIP3 H186897 9.656 3.592 1.849 0.8060 -1.1816 -2.1441 38666TIP3 H286898 9.794 3.534 1.869 1.3210 0.7288 0.3535 38667TIP3 OH286899 1.751 3.629 5.425 -0.0612 -0.0391 0.6645 38667TIP3 H186900 1.833 3.581 5.421 0.9658 1.5908 1.1745 38667TIP3 H286901 1.765 3.695 5.493 -2.1891 -0.4120 1.5461 38668TIP3 OH286902 9.963 4.239 3.407 -0.3384 -0.7669 0.1157 38668TIP3 H186903 9.979 4.151 3.375 -1.5775 -0.6725 -0.8327 38668TIP3 H286904 10.030 4.293 3.364 0.6463 -1.2757 0.9730 38669TIP3 OH286905 7.661 1.965 1.979 -0.4613 -0.6042 0.1085 38669TIP3 H186906 7.621 2.032 2.036 0.6876 0.0540 0.1906 38669TIP3 H286907 7.698 1.901 2.040 2.0286 0.8303 0.2584 38670TIP3 OH286908 11.331 2.755 9.665 0.4600 0.2245 -0.1787 38670TIP3 H186909 11.422 2.742 9.690 0.9534 0.9692 -1.4900 38670TIP3 H286910 11.329 2.739 9.570 -1.0913 -1.3507 0.0507 38671TIP3 OH286911 1.349 0.002 0.018 0.8180 -0.0929 0.9421 38671TIP3 H186912 1.333 0.096 0.005 0.4940 -0.0994 1.2766 38671TIP3 H286913 1.300 12.104 0.097 -1.5920 -1.2099 -0.7518 38672TIP3 OH286914 5.084 1.080 9.933 -0.0243 -0.1560 -0.1903 38672TIP3 H186915 4.997 1.041 9.930 -0.7100 1.3032 -0.3931 38672TIP3 H286916 5.144 1.007 9.924 -1.1915 -1.3861 1.3440 38673TIP3 OH286917 10.465 1.326 10.386 -0.2765 -0.8547 0.5970 38673TIP3 H186918 10.510 1.252 10.427 2.1660 -0.2854 -0.8636 38673TIP3 H286919 10.485 1.318 10.293 -1.8143 0.4449 0.1014 38674TIP3 OH286920 5.766 5.768 1.323 0.7510 -0.2333 -0.4253 38674TIP3 H186921 5.700 5.786 1.390 -0.3468 0.6285 -1.6951 38674TIP3 H286922 5.841 5.822 1.348 0.4811 -0.1696 0.2765 38675TIP3 OH286923 6.367 4.238 12.145 -0.4533 0.6793 -0.1254 38675TIP3 H186924 6.361 4.179 12.069 -0.3911 1.0208 -0.3938 38675TIP3 H286925 6.280 4.234 12.185 -0.9461 1.6338 -1.0621 38676TIP3 OH286926 5.082 5.468 11.195 -0.1227 -0.8207 0.0418 38676TIP3 H186927 5.038 5.450 11.113 -0.4718 1.1993 -0.2807 38676TIP3 H286928 5.012 5.474 11.260 -0.1154 0.1009 -0.0231 38677TIP3 OH286929 11.182 3.993 13.583 0.1545 -0.1263 -0.0324 38677TIP3 H186930 11.252 4.056 13.565 -0.7693 0.7166 -0.7925 38677TIP3 H286931 11.106 4.047 13.606 -1.3054 -0.7536 -2.8937 38678TIP3 OH286932 9.649 8.011 3.103 0.5061 0.2645 0.3344 38678TIP3 H186933 9.681 8.088 3.151 -1.8486 0.7609 1.2612 38678TIP3 H286934 9.665 8.031 3.011 -0.0843 1.9070 0.5609 38679TIP3 OH286935 5.817 7.508 14.093 0.0833 -0.6560 0.0768 38679TIP3 H186936 5.800 7.541 14.181 2.0929 0.1878 0.1955 38679TIP3 H286937 5.853 7.420 14.107 -1.8374 -1.5217 -0.0705 38680TIP3 OH286938 8.910 10.687 14.246 0.1166 0.0648 0.0372 38680TIP3 H186939 9.000 10.709 14.270 0.6189 -1.3428 -0.4310 38680TIP3 H286940 8.878 10.764 14.200 1.9725 -0.2860 -2.0417 38681TIP3 OH286941 8.425 9.200 15.246 -0.7598 -0.3153 -0.1886 38681TIP3 H186942 8.439 9.287 15.283 0.1295 -1.2380 1.7664 38681TIP3 H286943 8.352 9.164 15.295 -0.8852 -0.8109 -0.7299 38682TIP3 OH286944 11.786 4.342 2.809 -0.0658 -0.2944 0.5153 38682TIP3 H186945 11.840 4.418 2.786 0.2940 -0.3305 1.2080 38682TIP3 H286946 11.803 4.279 2.739 -0.6470 0.3925 -0.2619 38683TIP3 OH286947 0.138 9.094 1.816 -0.6904 0.0438 0.7779 38683TIP3 H186948 0.129 9.099 1.721 -1.3511 -2.4419 0.6576 38683TIP3 H286949 0.206 9.158 1.837 -0.3631 0.4679 -1.3685 38684TIP3 OH286950 1.576 3.522 11.433 0.4572 -0.6287 0.5251 38684TIP3 H186951 1.582 3.476 11.516 1.1800 1.7125 1.8780 38684TIP3 H286952 1.666 3.549 11.414 0.4349 -1.7675 -1.4643 38685TIP3 OH286953 11.592 1.878 2.193 0.1633 -0.0304 0.4155 38685TIP3 H186954 11.613 1.805 2.252 -1.1124 0.4013 1.4550 38685TIP3 H286955 11.659 1.944 2.213 1.2830 -0.8461 -0.4802 38686TIP3 OH286956 6.520 11.278 1.391 0.0062 -0.8408 0.5312 38686TIP3 H186957 6.458 11.219 1.347 -1.1255 0.6776 -0.0055 38686TIP3 H286958 6.496 11.273 1.483 -1.7392 0.5406 0.2238 38687TIP3 OH286959 4.707 7.331 1.022 -0.0722 0.5818 -0.1047 38687TIP3 H186960 4.725 7.360 1.111 -3.5725 1.7260 0.4120 38687TIP3 H286961 4.612 7.345 1.011 -0.0256 -0.7461 -3.5661 38688TIP3 OH286962 2.409 6.210 0.870 0.3168 -0.3268 -0.4939 38688TIP3 H186963 2.373 6.195 0.783 -0.0808 0.0540 -0.3970 38688TIP3 H286964 2.488 6.156 0.873 -0.0321 -0.8654 -0.8470 38689TIP3 OH286965 8.816 0.847 10.177 0.1793 -0.0261 -0.2830 38689TIP3 H186966 8.726 0.824 10.152 0.2118 0.3030 -0.7227 38689TIP3 H286967 8.812 0.863 10.271 -0.3857 0.6993 -0.4162 38690TIP3 OH286968 8.288 3.772 11.563 0.4467 -0.1121 0.4577 38690TIP3 H186969 8.358 3.773 11.628 0.3618 0.8105 0.5464 38690TIP3 H286970 8.329 3.737 11.484 0.5417 -1.2591 0.9972 38691TIP3 OH286971 3.916 8.578 10.812 -0.2570 1.0446 -0.0240 38691TIP3 H186972 3.901 8.579 10.907 -1.8570 -0.3191 -0.2094 38691TIP3 H286973 3.921 8.485 10.790 -0.6697 1.3217 -1.3820 38692TIP3 OH286974 3.761 2.539 13.264 0.2090 0.0748 0.1091 38692TIP3 H186975 3.811 2.620 13.255 0.5464 -0.0093 1.1554 38692TIP3 H286976 3.713 2.531 13.181 1.5269 0.4151 -0.7088 38693TIP3 OH286977 0.529 7.790 15.239 -0.0498 0.1435 -0.7300 38693TIP3 H186978 0.604 7.818 15.291 -0.8595 -1.0158 1.1870 38693TIP3 H286979 0.564 7.727 15.177 0.7243 0.4612 -0.6260 38694TIP3 OH286980 7.485 6.064 0.920 0.0079 0.2555 -0.3194 38694TIP3 H186981 7.390 6.056 0.916 0.1218 -1.3763 -0.4773 38694TIP3 H286982 7.517 6.005 0.851 1.1346 0.9111 -0.3849 38695TIP3 OH286983 5.025 2.411 5.153 -0.7291 -0.1894 -0.4022 38695TIP3 H186984 5.112 2.374 5.143 -0.6433 -0.3078 0.6347 38695TIP3 H286985 5.011 2.415 5.248 -1.7627 0.0284 -0.5450 38696TIP3 OH286986 5.717 7.205 12.764 0.1293 -0.3145 -0.3057 38696TIP3 H186987 5.795 7.234 12.811 -0.2990 -0.6613 0.6465 38696TIP3 H286988 5.736 7.224 12.672 1.0565 0.2252 -0.0186 38697TIP3 OH286989 10.801 11.333 3.299 0.2747 0.0370 0.3271 38697TIP3 H186990 10.808 11.367 3.210 -0.4135 -0.6599 -0.0009 38697TIP3 H286991 10.838 11.245 3.295 -0.5799 -0.3409 0.5157 38698TIP3 OH286992 2.445 7.822 15.183 -0.3861 0.3255 -0.1079 38698TIP3 H186993 2.468 7.766 15.109 0.0718 0.3458 0.0120 38698TIP3 H286994 2.351 7.809 15.195 -0.2837 -0.4446 -0.0619 38699TIP3 OH286995 2.153 1.341 4.905 -0.1739 0.6884 0.3313 38699TIP3 H186996 2.154 1.253 4.941 -1.4902 0.2067 -0.7383 38699TIP3 H286997 2.211 1.391 4.963 -3.2124 0.3551 4.0368 38700TIP3 OH286998 6.042 5.860 13.054 0.3624 0.5625 -0.4008 38700TIP3 H186999 6.109 5.871 12.987 -1.0919 0.1364 -2.0092 38700TIP3 H287000 6.076 5.906 13.131 2.3438 0.5700 -1.2349 38701TIP3 OH287001 0.558 1.393 2.946 0.5935 -0.1551 0.5002 38701TIP3 H187002 0.551 1.471 2.892 2.9704 0.2869 0.7029 38701TIP3 H287003 0.468 1.368 2.965 -0.3254 0.3679 -2.5987 38702TIP3 OH287004 10.741 2.825 5.554 -0.0724 -0.0319 0.4953 38702TIP3 H187005 10.757 2.859 5.466 0.5926 1.0437 1.0134 38702TIP3 H287006 10.661 2.772 5.545 -0.8905 1.3020 -0.4574 38703TIP3 OH287007 0.227 8.759 11.130 -0.2193 -0.4717 0.2427 38703TIP3 H187008 0.155 8.778 11.190 -0.8669 -1.0033 -0.3473 38703TIP3 H287009 0.259 8.845 11.104 -1.2307 -0.1913 -0.1615 38704TIP3 OH287010 6.749 7.827 10.787 -0.7274 0.5935 -0.2819 38704TIP3 H187011 6.767 7.898 10.726 -1.7105 -0.5139 -1.9138 38704TIP3 H287012 6.778 7.861 10.872 -2.9645 3.6935 -0.6100 38705TIP3 OH287013 0.222 4.736 4.289 -0.3381 0.8041 0.1877 38705TIP3 H187014 0.195 4.655 4.246 -1.1494 0.3489 1.4732 38705TIP3 H287015 0.316 4.741 4.276 -0.1006 -0.9135 0.9556 38706TIP3 OH287016 2.604 1.717 10.942 0.4028 0.2008 -0.2455 38706TIP3 H187017 2.583 1.802 10.981 -0.0717 -0.8527 1.9394 38706TIP3 H287018 2.519 1.681 10.916 0.5822 0.2912 -0.9752 38707TIP3 OH287019 5.861 12.078 9.416 0.1662 -0.8119 0.4396 38707TIP3 H187020 5.927 12.014 9.442 0.4799 -0.8185 -0.3417 38707TIP3 H287021 5.908 0.038 9.412 0.2182 -0.8736 -0.4480 38708TIP3 OH287022 10.873 11.666 10.455 -0.3241 -0.0883 -0.1412 38708TIP3 H187023 10.918 11.621 10.527 -0.6156 0.6295 0.5016 38708TIP3 H287024 10.794 11.615 10.442 1.3293 -2.3331 -2.3598 38709TIP3 OH287025 1.173 6.065 3.725 0.0508 0.4109 0.1180 38709TIP3 H187026 1.123 6.088 3.804 2.2716 0.4496 1.6121 38709TIP3 H287027 1.186 5.970 3.733 1.2027 0.5794 0.4117 38710TIP3 OH287028 6.240 2.524 9.845 0.1774 0.2634 -0.7621 38710TIP3 H187029 6.180 2.579 9.895 -0.1908 -1.2879 0.5789 38710TIP3 H287030 6.202 2.521 9.757 -0.4451 1.1402 -0.5363 38711TIP3 OH287031 3.949 3.735 4.014 -0.3002 -0.1927 -0.3975 38711TIP3 H187032 3.954 3.816 4.065 -1.5749 -1.7077 2.3891 38711TIP3 H287033 4.007 3.750 3.939 -0.0370 3.0353 0.2949 38712TIP3 OH287034 6.628 8.089 13.682 -0.7820 -0.7499 -0.3981 38712TIP3 H187035 6.595 8.001 13.667 0.1789 -1.2851 0.5142 38712TIP3 H287036 6.713 8.090 13.637 -1.1885 0.0155 -1.1785 38713TIP3 OH287037 5.487 7.721 14.468 -0.3521 -0.4495 -0.1762 38713TIP3 H187038 5.436 7.649 14.504 -1.5622 1.0433 1.2643 38713TIP3 H287039 5.491 7.785 14.539 1.7952 0.3791 -0.9572 38714TIP3 OH287040 5.931 10.997 4.807 -0.2165 -0.2869 0.4142 38714TIP3 H187041 6.000 11.062 4.807 -0.1896 -0.3023 1.3201 38714TIP3 H287042 5.851 11.046 4.825 -0.3823 -0.3369 -0.1484 38715TIP3 OH287043 2.688 0.072 13.563 -0.4063 0.3378 -0.3014 38715TIP3 H187044 2.603 0.105 13.534 0.2333 2.3648 -0.0643 38715TIP3 H287045 2.739 0.063 13.483 -0.8105 -0.8784 -0.4435 38716TIP3 OH287046 3.708 0.959 1.862 -0.4783 -0.1783 0.3559 38716TIP3 H187047 3.629 1.011 1.854 -0.8164 -0.8868 -1.2522 38716TIP3 H287048 3.780 1.021 1.849 -0.8105 0.1859 0.2563 38717TIP3 OH287049 3.571 4.003 14.705 0.0229 0.3459 0.1848 38717TIP3 H187050 3.640 3.954 14.751 0.3777 1.2105 0.5862 38717TIP3 H287051 3.533 4.059 14.772 -0.7848 0.2033 -0.1398 38718TIP3 OH287052 0.560 2.815 14.547 -0.6190 -0.1469 0.7566 38718TIP3 H187053 0.490 2.880 14.541 2.1107 3.0861 0.7837 38718TIP3 H287054 0.566 2.778 14.459 -0.8266 1.3221 0.0867 38719TIP3 OH287055 2.494 8.780 3.968 0.7054 -0.2426 0.3089 38719TIP3 H187056 2.528 8.868 3.979 0.9295 -0.3581 0.5645 38719TIP3 H287057 2.399 8.790 3.971 0.6441 0.2829 -1.9145 38720TIP3 OH287058 10.012 3.464 6.208 -0.4094 -0.0631 -0.5337 38720TIP3 H187059 10.006 3.385 6.261 0.2298 -0.1321 -0.5529 38720TIP3 H287060 10.022 3.432 6.118 -2.0156 0.0549 -0.7753 38721TIP3 OH287061 9.250 1.301 1.284 -0.6096 0.0037 0.2988 38721TIP3 H187062 9.211 1.330 1.366 -0.1033 -0.5751 0.7526 38721TIP3 H287063 9.313 1.234 1.309 2.5086 2.5629 -0.1253 38722TIP3 OH287064 1.107 0.575 15.395 0.3213 -0.6347 -0.2919 38722TIP3 H187065 1.033 0.569 15.455 1.1175 0.1839 0.8308 38722TIP3 H287066 1.069 0.566 15.308 -1.0567 -0.4923 0.2680 38723TIP3 OH287067 10.152 11.360 5.438 0.3831 0.8107 -0.3717 38723TIP3 H187068 10.222 11.333 5.498 -1.8310 -0.0877 1.9782 38723TIP3 H287069 10.125 11.447 5.470 0.7091 1.3855 -1.5826 38724TIP3 OH287070 5.881 9.001 9.849 -0.7256 -0.1350 -0.7903 38724TIP3 H187071 5.952 8.959 9.801 -0.8828 1.2172 -2.3107 38724TIP3 H287072 5.921 9.078 9.890 -0.8137 -0.7285 0.4653 38725TIP3 OH287073 7.309 9.416 11.900 0.0002 0.3059 -0.0674 38725TIP3 H187074 7.327 9.393 11.991 -1.1471 0.9852 0.3535 38725TIP3 H287075 7.239 9.481 11.905 0.9668 1.5053 -1.3647 38726TIP3 OH287076 11.520 1.925 10.936 -0.0524 -0.3417 -0.1128 38726TIP3 H187077 11.519 1.912 11.031 -2.3205 -1.4752 -0.2130 38726TIP3 H287078 11.597 1.877 10.906 -1.1613 -2.9743 0.8874 38727TIP3 OH287079 5.950 5.535 12.857 -0.2760 -0.0553 0.2533 38727TIP3 H187080 5.911 5.448 12.862 -1.5104 0.4106 -0.7110 38727TIP3 H287081 5.951 5.566 12.948 -0.1132 -0.9289 0.5645 38728TIP3 OH287082 6.336 2.183 0.709 0.3224 0.0693 -0.0491 38728TIP3 H187083 6.306 2.205 0.797 -0.2165 -0.4715 -0.0884 38728TIP3 H287084 6.256 2.188 0.655 0.4331 -0.7236 -0.2903 38729TIP3 OH287085 10.182 5.211 3.507 -0.4238 -0.3531 0.5216 38729TIP3 H187086 10.133 5.137 3.540 0.0629 -0.7141 0.4414 38729TIP3 H287087 10.269 5.176 3.486 -0.3060 0.1494 0.1260 38730TIP3 OH287088 3.853 5.306 1.912 -0.1109 -0.4107 -0.1957 38730TIP3 H187089 3.864 5.227 1.861 -2.5133 -0.7883 -0.2478 38730TIP3 H287090 3.860 5.378 1.849 3.6443 -0.3306 0.0725 38731TIP3 OH287091 11.091 11.728 1.830 0.6098 -0.4610 -0.0508 38731TIP3 H187092 11.114 11.724 1.737 -1.9798 -0.0809 -0.7760 38731TIP3 H287093 11.013 11.672 1.838 1.2378 -1.1374 2.0832 38732TIP3 OH287094 4.611 3.924 2.063 -0.1036 0.3720 0.2445 38732TIP3 H187095 4.645 3.994 2.008 0.9329 -0.5734 -0.3604 38732TIP3 H287096 4.688 3.879 2.096 -0.7122 0.5248 2.0148 38733TIP3 OH287097 0.531 7.571 10.498 -1.0048 -0.3106 0.8827 38733TIP3 H187098 0.503 7.655 10.536 0.2786 -0.1148 1.4287 38733TIP3 H287099 0.587 7.532 10.564 0.3066 -0.5183 -0.3217 38734TIP3 OH287100 3.369 6.937 0.657 -0.5156 -0.2005 -0.2073 38734TIP3 H187101 3.439 6.995 0.686 -0.3723 0.6605 -2.1271 38734TIP3 H287102 3.414 6.870 0.606 -0.7261 -1.8476 1.6451 38735TIP3 OH287103 1.131 9.937 10.643 0.5366 0.1551 -0.3861 38735TIP3 H187104 1.173 9.852 10.653 2.7083 1.2196 0.1701 38735TIP3 H287105 1.038 9.917 10.629 0.6552 -2.2102 1.6351 38736TIP3 OH287106 3.453 3.664 0.774 1.1338 -0.1478 0.0766 38736TIP3 H187107 3.425 3.574 0.758 1.0964 -0.1646 0.2328 38736TIP3 H287108 3.373 3.711 0.796 0.8311 0.3869 -1.9457 38737TIP3 OH287109 9.537 9.893 10.640 -0.2780 0.0323 0.3058 38737TIP3 H187110 9.500 9.976 10.670 -0.7007 -0.5128 1.3413 38737TIP3 H287111 9.478 9.863 10.571 -0.6098 0.1835 0.5216 38738TIP3 OH287112 9.789 5.659 2.558 0.2972 -0.1562 0.2335 38738TIP3 H187113 9.857 5.609 2.515 1.0044 -0.7811 1.9757 38738TIP3 H287114 9.802 5.643 2.652 -0.7186 1.6719 0.7554 38739TIP3 OH287115 11.257 9.170 11.538 0.0162 -0.3974 -0.2565 38739TIP3 H187116 11.290 9.145 11.624 1.3944 0.1631 -0.6003 38739TIP3 H287117 11.285 9.098 11.480 -0.1776 -0.3660 -0.3910 38740TIP3 OH287118 5.408 10.090 11.135 0.4888 0.0286 0.2024 38740TIP3 H187119 5.447 10.175 11.114 1.1256 -0.6272 -1.3641 38740TIP3 H287120 5.325 10.112 11.177 -0.3772 1.4735 -2.0808 38741TIP3 OH287121 9.420 10.707 11.763 -0.3500 0.3622 -0.1069 38741TIP3 H187122 9.497 10.671 11.807 0.4006 -2.7385 -3.4499 38741TIP3 H287123 9.347 10.688 11.823 0.6719 -3.0241 0.2772 38742TIP3 OH287124 9.275 2.225 9.610 -0.2289 0.2741 -0.0503 38742TIP3 H187125 9.355 2.184 9.579 -0.1129 -0.3428 1.0271 38742TIP3 H287126 9.204 2.175 9.570 -0.1049 1.0796 -1.3410 38743TIP3 OH287127 2.146 5.372 2.061 0.6228 -0.3051 -0.1441 38743TIP3 H187128 2.151 5.428 2.139 0.5586 -0.3401 -0.1149 38743TIP3 H287129 2.074 5.408 2.010 -0.7563 -1.5594 0.8234 38744TIP3 OH287130 7.097 0.241 14.485 0.1743 0.4515 -0.2664 38744TIP3 H187131 7.024 0.198 14.529 0.6994 -0.0648 0.1037 38744TIP3 H287132 7.174 0.192 14.512 0.6771 1.0639 -0.5650 38745TIP3 OH287133 5.482 4.907 11.846 -0.6508 -0.1828 -0.5768 38745TIP3 H187134 5.571 4.913 11.810 0.4863 -1.3081 1.8677 38745TIP3 H287135 5.427 4.887 11.770 1.1256 0.6793 -2.1722 38746TIP3 OH287136 10.826 5.679 4.374 0.0735 0.3646 -0.2984 38746TIP3 H187137 10.852 5.729 4.452 -0.3728 -1.2339 0.9263 38746TIP3 H287138 10.811 5.746 4.307 -1.0015 1.9380 1.3942 38747TIP3 OH287139 8.752 9.336 11.293 0.2524 -0.1317 0.2134 38747TIP3 H187140 8.765 9.426 11.324 1.4282 -0.8445 1.9121 38747TIP3 H287141 8.780 9.339 11.201 0.0887 1.2727 0.1799 38748TIP3 OH287142 0.264 0.790 0.898 0.0068 -0.3359 -0.1410 38748TIP3 H187143 0.222 0.708 0.876 0.0476 0.3389 -3.1410 38748TIP3 H287144 0.301 0.822 0.816 1.8298 1.6759 1.3100 38749TIP3 OH287145 9.898 5.948 2.466 -0.3042 -0.2424 -0.3587 38749TIP3 H187146 9.841 5.966 2.391 0.5701 0.8533 -0.7965 38749TIP3 H287147 9.897 5.853 2.475 -2.3184 -0.2488 -0.2372 38750TIP3 OH287148 6.258 4.143 4.152 -0.5529 -0.3917 0.4906 38750TIP3 H187149 6.265 4.121 4.059 0.3035 -1.6851 0.8280 38750TIP3 H287150 6.167 4.168 4.164 -0.1614 2.0969 -1.1411 38751TIP3 OH287151 5.274 2.404 14.138 -0.7533 0.1276 -0.1436 38751TIP3 H187152 5.179 2.393 14.141 -0.7642 -0.1432 -1.1656 38751TIP3 H287153 5.307 2.344 14.205 -1.1559 -1.9655 -1.7152 38752TIP3 OH287154 2.193 1.078 15.414 -0.1204 0.3215 -0.0692 38752TIP3 H187155 2.206 1.120 0.038 2.7027 2.6985 -1.4836 38752TIP3 H287156 2.129 1.133 15.369 0.9032 1.0793 -0.6368 38753TIP3 OH287157 11.137 3.672 6.914 -0.2220 -0.1244 -0.1277 38753TIP3 H187158 11.048 3.655 6.882 -0.9214 0.4712 1.3787 38753TIP3 H287159 11.172 3.739 6.856 -1.0597 0.1872 -0.2882 38754TIP3 OH287160 3.581 8.554 12.230 -0.1370 -0.0940 -0.1864 38754TIP3 H187161 3.523 8.521 12.162 -0.6470 -1.7946 1.0063 38754TIP3 H287162 3.630 8.477 12.259 1.3987 0.9471 0.1241 38755TIP3 OH287163 4.030 1.015 1.920 0.1979 -0.1951 0.1247 38755TIP3 H187164 4.085 1.053 1.989 2.3095 0.1646 -1.6169 38755TIP3 H287165 4.024 0.922 1.942 3.2502 -0.6832 -0.5354 38756TIP3 OH287166 1.562 10.249 11.930 -0.2130 1.0021 -0.6548 38756TIP3 H187167 1.482 10.202 11.951 -2.3209 4.4343 -0.3151 38756TIP3 H287168 1.608 10.256 12.014 0.2939 -0.5692 -0.7642 38757TIP3 OH287169 10.302 10.410 4.117 -0.1999 -0.3240 -0.2471 38757TIP3 H187170 10.212 10.407 4.084 -0.5047 -1.4158 0.6125 38757TIP3 H287171 10.313 10.501 4.147 -1.6644 -0.5857 1.2668 38758TIP3 OH287172 3.974 10.356 0.370 0.7040 0.4066 0.2588 38758TIP3 H187173 4.035 10.376 0.441 1.9329 -1.9726 -0.0580 38758TIP3 H287174 4.007 10.407 0.296 2.1337 -0.5592 0.1917 38759TIP3 OH287175 1.338 6.431 3.153 0.0958 0.5378 -0.2882 38759TIP3 H187176 1.257 6.405 3.110 1.1589 -1.7070 -1.1034 38759TIP3 H287177 1.363 6.355 3.206 2.2613 0.6714 -1.0062 38760TIP3 OH287178 1.540 0.878 13.306 -0.1864 0.5088 -0.2601 38760TIP3 H187179 1.475 0.898 13.238 -0.7506 -0.2049 0.0640 38760TIP3 H287180 1.565 0.964 13.341 0.7151 0.9511 -1.9016 38761TIP3 OH287181 10.396 10.074 13.955 0.8219 0.1040 0.0140 38761TIP3 H187182 10.423 10.068 14.047 0.7422 1.5751 0.1572 38761TIP3 H287183 10.444 10.003 13.912 0.6023 -0.8279 1.2334 38762TIP3 OH287184 8.414 5.744 2.112 0.3727 -0.0445 0.2449 38762TIP3 H187185 8.331 5.743 2.160 0.0650 -2.3072 -0.2207 38762TIP3 H287186 8.478 5.774 2.177 -0.4597 -0.4391 1.2906 38763TIP3 OH287187 10.662 10.006 13.827 -0.1535 0.6583 -0.0515 38763TIP3 H187188 10.664 10.082 13.768 -0.5835 1.2994 0.7355 38763TIP3 H287189 10.709 9.938 13.780 1.7137 1.9126 -0.1048 38764TIP3 OH287190 9.378 4.182 12.816 -0.3539 0.2114 -0.1056 38764TIP3 H187191 9.296 4.191 12.865 0.9810 -1.9312 2.8593 38764TIP3 H287192 9.377 4.091 12.786 0.3168 0.5971 -1.3355 38765TIP3 OH287193 2.647 3.184 10.767 0.1926 0.2355 -0.1473 38765TIP3 H187194 2.668 3.184 10.860 0.9827 1.0922 -0.3089 38765TIP3 H287195 2.714 3.240 10.727 0.9163 -1.4417 -1.4500 38766TIP3 OH287196 10.367 8.327 1.141 -0.1580 -0.5479 -0.4421 38766TIP3 H187197 10.380 8.365 1.229 1.2235 -0.4670 -0.6537 38766TIP3 H287198 10.330 8.399 1.090 0.1073 -0.2403 -0.2117 38767TIP3 OH287199 10.667 10.188 4.022 -0.2870 0.4336 -0.1156 38767TIP3 H187200 10.606 10.183 4.095 0.7872 1.8195 0.9441 38767TIP3 H287201 10.685 10.097 3.997 -2.6716 -0.0013 -0.4137 38768TIP3 OH287202 7.167 6.010 13.222 0.4628 -0.0416 0.0757 38768TIP3 H187203 7.161 5.949 13.148 0.8500 1.0726 -0.9032 38768TIP3 H287204 7.100 5.980 13.283 0.5425 -1.3547 -0.4361 38769TIP3 OH287205 4.933 5.796 8.368 0.5278 -0.2423 0.4567 38769TIP3 H187206 5.000 5.789 8.301 2.1075 1.4830 1.7384 38769TIP3 H287207 4.870 5.859 8.333 -0.4125 -1.7558 -0.6884 38770TIP3 OH287208 2.310 8.644 4.295 0.6151 -0.0550 -0.3126 38770TIP3 H187209 2.252 8.709 4.332 0.7304 -0.6053 0.8810 38770TIP3 H287210 2.268 8.560 4.313 1.3854 -0.4163 -0.1200 38771TIP3 OH287211 9.827 10.163 2.439 -0.6069 -0.4002 -0.5831 38771TIP3 H187212 9.764 10.160 2.368 -0.3500 0.3236 -0.8492 38771TIP3 H287213 9.790 10.225 2.502 0.3472 0.8933 -1.2564 38772TIP3 OH287214 6.892 10.562 4.389 -0.0263 -1.1433 -0.5531 38772TIP3 H187215 6.918 10.484 4.339 2.4617 -1.0739 0.5164 38772TIP3 H287216 6.823 10.531 4.447 -1.6308 -1.6597 -2.5905 38773TIP3 OH287217 9.315 4.065 0.236 -0.4422 -0.0758 0.1053 38773TIP3 H187218 9.240 4.052 0.294 -0.3891 -0.2327 0.1402 38773TIP3 H287219 9.390 4.077 0.295 -0.7574 2.2106 0.1130 38774TIP3 OH287220 2.289 3.419 10.218 -0.2337 -0.4916 0.4164 38774TIP3 H187221 2.242 3.340 10.242 -1.8522 0.5888 0.9715 38774TIP3 H287222 2.221 3.480 10.190 1.0032 0.5876 -0.3571 38775TIP3 OH287223 6.016 5.450 0.553 -0.3242 0.3573 -0.4951 38775TIP3 H187224 6.095 5.504 0.554 0.4913 -0.7495 -1.7021 38775TIP3 H287225 6.031 5.388 0.481 -1.4813 -1.0577 0.4419 38776TIP3 OH287226 0.132 4.349 4.743 -0.3167 -0.0257 -0.4600 38776TIP3 H187227 0.172 4.262 4.737 -1.0321 -0.3711 -0.3714 38776TIP3 H287228 0.203 4.406 4.773 0.2515 -0.5099 -0.8602 38777TIP3 OH287229 3.576 1.202 12.569 0.2246 -0.0671 -0.2119 38777TIP3 H187230 3.655 1.256 12.561 -0.6164 0.8901 -3.7714 38777TIP3 H287231 3.504 1.263 12.556 -0.8362 -1.6072 -2.2345 38778TIP3 OH287232 9.691 7.951 11.192 -0.7003 0.0788 -0.4354 38778TIP3 H187233 9.751 7.897 11.244 -2.3317 -1.4715 -0.0409 38778TIP3 H287234 9.714 7.932 11.101 -1.3294 -1.4435 -0.3065 38779TIP3 OH287235 1.292 1.188 5.417 -0.2463 -0.2759 -0.0408 38779TIP3 H187236 1.363 1.124 5.412 2.4311 2.2968 1.5296 38779TIP3 H287237 1.336 1.273 5.419 -3.5015 1.6130 -0.4618 38780TIP3 OH287238 7.601 11.800 2.627 -0.0729 -0.0578 -0.1033 38780TIP3 H187239 7.566 11.889 2.630 0.7774 0.3881 -2.1002 38780TIP3 H287240 7.535 11.750 2.580 -0.7685 -0.6424 1.4180 38781TIP3 OH287241 1.688 2.148 13.433 0.5652 -0.2770 0.3922 38781TIP3 H187242 1.648 2.133 13.518 0.9265 -1.4019 0.3833 38781TIP3 H287243 1.622 2.195 13.382 0.3393 0.3836 1.2759 38782TIP3 OH287244 6.632 4.162 5.509 0.2068 0.3277 0.4685 38782TIP3 H187245 6.625 4.067 5.506 -0.0827 0.3676 -1.8638 38782TIP3 H287246 6.629 4.183 5.602 0.2710 -1.9255 1.0422 38783TIP3 OH287247 1.767 10.456 5.396 0.5274 0.5566 0.2614 38783TIP3 H187248 1.789 10.512 5.322 0.2632 -0.2740 -0.4722 38783TIP3 H287249 1.827 10.382 5.389 0.1965 0.2465 0.6134 38784TIP3 OH287250 11.189 0.582 14.287 -0.5746 0.0134 0.3750 38784TIP3 H187251 11.254 0.603 14.355 1.7656 -0.6105 -1.5232 38784TIP3 H287252 11.169 0.490 14.301 -0.4858 0.0164 0.5249 38785TIP3 OH287253 2.777 6.307 13.356 -0.0989 -0.0754 -0.2378 38785TIP3 H187254 2.723 6.316 13.434 -2.2682 -2.5129 -1.2874 38785TIP3 H287255 2.867 6.298 13.389 -0.6315 1.3711 1.7520 38786TIP3 OH287256 10.269 5.262 1.524 -0.4300 0.2293 -0.0579 38786TIP3 H187257 10.234 5.296 1.605 1.8592 2.5614 0.0881 38786TIP3 H287258 10.263 5.335 1.462 0.8613 -0.4195 -1.0020 38787TIP3 OH287259 5.645 5.374 10.477 0.5130 -0.4895 -0.0822 38787TIP3 H187260 5.595 5.416 10.547 -0.0643 0.7412 -1.1894 38787TIP3 H287261 5.579 5.342 10.416 1.0220 -0.6023 -0.5834 38788TIP3 OH287262 4.689 4.004 0.736 0.7298 0.2612 -0.3760 38788TIP3 H187263 4.676 3.910 0.743 1.0798 0.2116 -0.3804 38788TIP3 H287264 4.779 4.018 0.765 0.1017 0.8129 1.4349 38789TIP3 OH287265 7.119 4.136 4.590 -0.4674 -0.1888 0.2463 38789TIP3 H187266 7.160 4.090 4.517 0.1544 -0.9847 1.0683 38789TIP3 H287267 7.036 4.169 4.555 -0.7297 -1.5639 -0.4972 38790TIP3 OH287268 9.579 3.279 13.801 0.3123 0.8485 -0.5160 38790TIP3 H187269 9.598 3.296 13.708 0.8777 -0.2623 -0.6186 38790TIP3 H287270 9.498 3.328 13.818 -0.4824 0.0922 -1.9222 38791TIP3 OH287271 6.842 1.842 15.208 -0.8345 0.5588 0.3971 38791TIP3 H187272 6.890 1.761 15.193 0.1355 1.5287 -2.2245 38791TIP3 H287273 6.900 1.895 15.264 -0.7413 0.1127 0.7264 38792TIP3 OH287274 10.704 0.870 10.616 -0.3500 0.1029 -0.1129 38792TIP3 H187275 10.678 0.937 10.678 0.0843 -0.0754 0.2696 38792TIP3 H287276 10.797 0.885 10.601 -0.5026 0.2921 -0.9095 38793TIP3 OH287277 5.464 1.777 2.636 0.7274 0.3004 -0.7545 38793TIP3 H187278 5.413 1.822 2.703 2.8119 0.8924 0.5373 38793TIP3 H287279 5.467 1.837 2.562 0.5151 0.7443 -0.4004 38794TIP3 OH287280 11.787 6.900 11.539 0.4809 0.9298 0.2274 38794TIP3 H187281 11.741 6.838 11.595 1.4125 -0.4251 -0.4594 38794TIP3 H287282 11.792 6.980 11.591 -0.1950 0.2450 1.3867 38795TIP3 OH287283 9.132 4.625 1.645 0.0945 -0.4996 -0.0587 38795TIP3 H187284 9.205 4.565 1.659 0.6267 0.3760 1.1450 38795TIP3 H287285 9.065 4.596 1.707 -0.3950 -0.9766 -0.7912 38796TIP3 OH287286 7.109 3.196 5.080 -0.1143 -0.5092 -0.5873 38796TIP3 H187287 7.027 3.231 5.112 0.2430 -0.2331 0.0535 38796TIP3 H287288 7.099 3.101 5.088 -0.5759 -0.5006 -1.0460 38797TIP3 OH287289 2.936 9.758 10.825 -0.3139 0.2592 -0.0405 38797TIP3 H187290 2.910 9.690 10.763 -0.9009 0.5425 -0.1151 38797TIP3 H287291 3.024 9.733 10.853 -0.5148 -0.5132 -0.0828 38798TIP3 OH287292 6.992 6.694 11.458 0.0523 0.2001 0.2844 38798TIP3 H187293 7.071 6.677 11.407 -0.0317 0.0713 0.1984 38798TIP3 H287294 6.997 6.633 11.531 -0.7158 -0.8720 -0.5204 38799TIP3 OH287295 7.764 1.949 11.850 -0.7529 0.2106 0.1484 38799TIP3 H187296 7.771 1.939 11.755 0.4696 -0.0509 0.2563 38799TIP3 H287297 7.679 1.991 11.863 -0.8653 0.3959 -1.0660 38800TIP3 OH287298 2.463 11.511 13.331 -0.4768 0.4763 0.3173 38800TIP3 H187299 2.379 11.542 13.297 -1.0916 -1.7051 -0.3385 38800TIP3 H287300 2.446 11.490 13.422 -0.3627 0.9401 0.4491 38801TIP3 OH287301 1.569 5.640 12.678 -0.6345 0.1691 -0.5124 38801TIP3 H187302 1.485 5.646 12.632 -0.2607 -1.2633 -1.4669 38801TIP3 H287303 1.633 5.677 12.617 -0.6570 2.1518 0.5991 38802TIP3 OH287304 1.823 0.578 4.713 -0.6757 0.3395 -0.0970 38802TIP3 H187305 1.770 0.644 4.668 -1.1906 0.2211 0.3199 38802TIP3 H287306 1.887 0.629 4.764 0.0762 0.4666 -1.1485 38803TIP3 OH287307 5.418 11.523 10.484 0.2364 -1.0933 -0.0398 38803TIP3 H187308 5.411 11.544 10.577 -1.6526 -0.2721 -0.3345 38803TIP3 H287309 5.402 11.429 10.479 -0.2520 -1.0362 0.4053 38804TIP3 OH287310 1.519 9.041 15.328 -0.2453 0.0527 -0.0285 38804TIP3 H187311 1.443 9.007 15.375 -0.9201 1.5251 -0.0053 38804TIP3 H287312 1.482 9.080 15.248 0.3704 1.5482 0.3955 38805TIP3 OH287313 4.310 0.093 10.156 0.1876 -0.2152 -0.3531 38805TIP3 H187314 4.272 0.009 10.131 0.9736 -1.2213 1.5281 38805TIP3 H287315 4.239 0.141 10.198 -0.1617 -0.0998 -1.0702 38806TIP3 OH287316 9.032 3.768 12.428 0.1753 -0.3507 0.1159 38806TIP3 H187317 8.967 3.701 12.450 0.1633 -0.2489 0.3913 38806TIP3 H287318 9.115 3.720 12.420 -0.2410 -0.8083 -2.1844 38807TIP3 OH287319 3.254 10.696 10.412 -0.1801 0.7703 0.6386 38807TIP3 H187320 3.319 10.723 10.348 -1.4355 2.6404 0.0478 38807TIP3 H287321 3.258 10.764 10.480 -1.6491 1.0929 0.4391 38808TIP3 OH287322 11.356 8.525 9.933 0.3315 0.3164 0.0796 38808TIP3 H187323 11.398 8.451 9.977 0.0030 0.9546 1.5073 38808TIP3 H287324 11.341 8.493 9.844 2.8069 -0.3095 -0.1909 38809TIP3 OH287325 2.135 0.754 2.121 0.2386 0.0609 -0.0890 38809TIP3 H187326 2.227 0.741 2.142 0.5953 1.6524 -0.5076 38809TIP3 H287327 2.096 0.787 2.202 0.1751 0.0037 -0.0958 38810TIP3 OH287328 11.122 10.031 5.082 -0.4707 -0.2352 0.6074 38810TIP3 H187329 11.100 9.984 5.001 0.0271 2.9201 -1.5430 38810TIP3 H287330 11.056 10.100 5.088 -0.4017 -0.3022 2.8776 38811TIP3 OH287331 2.271 0.580 2.323 -0.5285 0.0322 -0.2515 38811TIP3 H187332 2.200 0.551 2.380 -2.0968 2.2271 -0.9413 38811TIP3 H287333 2.343 0.601 2.383 -0.5160 -1.9216 0.4837 38812TIP3 OH287334 5.745 7.682 13.888 0.6090 -0.1415 0.0520 38812TIP3 H187335 5.797 7.629 13.948 -0.2788 0.8319 1.7659 38812TIP3 H287336 5.656 7.650 13.899 0.7020 -1.5238 -2.5569 38813TIP3 OH287337 12.012 9.064 13.489 -0.4494 -0.2372 0.3979 38813TIP3 H187338 12.058 8.986 13.460 1.1230 0.2894 1.3242 38813TIP3 H287339 11.978 9.041 13.576 0.7835 0.3464 1.0639 38814TIP3 OH287340 4.694 11.051 5.702 -0.2966 0.1944 0.0914 38814TIP3 H187341 4.721 11.033 5.792 -0.0849 0.3255 0.0537 38814TIP3 H287342 4.718 10.971 5.654 0.8120 0.6202 -0.1119 38815TIP3 OH287343 10.418 7.766 0.216 -0.5176 0.0455 0.5629 38815TIP3 H187344 10.416 7.833 0.148 -2.4262 0.2315 0.7498 38815TIP3 H287345 10.483 7.796 0.278 -0.6202 1.2121 0.1266 38816TIP3 OH287346 8.171 2.571 3.995 -0.7628 -0.1762 0.0845 38816TIP3 H187347 8.174 2.475 3.998 4.3813 -0.2596 1.5708 38816TIP3 H287348 8.124 2.596 4.075 -1.4591 -1.4154 0.0945 38817TIP3 OH287349 8.029 2.714 4.165 0.1441 -0.0066 -0.6059 38817TIP3 H187350 8.016 2.658 4.242 0.2720 -1.4755 -1.6232 38817TIP3 H287351 8.038 2.802 4.202 -0.7238 -0.5345 0.9932 38818TIP3 OH287352 7.102 10.934 4.155 -0.0738 0.3145 0.4275 38818TIP3 H187353 7.073 10.869 4.219 -1.2691 1.3924 1.0060 38818TIP3 H287354 7.025 10.951 4.101 0.3857 0.8621 -0.0685 38819TIP3 OH287355 2.769 11.624 3.390 0.2600 -0.2930 0.6194 38819TIP3 H187356 2.698 11.578 3.345 0.5975 0.6407 -0.9483 38819TIP3 H287357 2.840 11.625 3.327 1.0487 0.3776 1.4932 38820TIP3 OH287358 0.341 3.543 12.626 -0.0542 -0.6157 -0.2694 38820TIP3 H187359 0.342 3.473 12.561 2.2575 -0.6810 -0.2600 38820TIP3 H287360 0.329 3.623 12.575 0.3889 -0.7793 -0.6398 38821TIP3 OH287361 8.214 4.013 3.955 0.6659 -0.4698 -0.0689 38821TIP3 H187362 8.265 4.084 3.917 0.3970 0.0902 0.5973 38821TIP3 H287363 8.146 4.056 4.006 1.4308 -1.1808 1.6265 38822TIP3 OH287364 9.809 3.040 13.331 -0.0565 0.1484 0.8444 38822TIP3 H187365 9.805 2.947 13.350 -0.2149 0.2814 1.4714 38822TIP3 H287366 9.840 3.045 13.240 1.7222 -0.4708 1.3911 38823TIP3 OH287367 3.257 11.728 14.075 0.7544 -0.4783 -0.7700 38823TIP3 H187368 3.250 11.655 14.013 2.7962 -1.2031 -0.2330 38823TIP3 H287369 3.239 11.806 14.022 -2.0948 -1.3263 -1.2284 38824TIP3 OH287370 1.741 10.091 15.147 0.0218 0.0684 -0.5052 38824TIP3 H187371 1.649 10.068 15.157 0.3260 -0.6145 0.9956 38824TIP3 H287372 1.788 10.027 15.200 1.2621 1.1596 -0.2248 38825TIP3 OH287373 10.156 6.527 11.165 -0.2759 -0.1268 -0.1905 38825TIP3 H187374 10.222 6.458 11.174 -0.0657 0.0043 -0.6901 38825TIP3 H287375 10.173 6.566 11.079 0.6477 1.6188 0.7229 38826TIP3 OH287376 0.585 5.006 1.222 -0.2952 0.3001 -0.1155 38826TIP3 H187377 0.494 5.004 1.251 -0.6629 1.2819 -1.1382 38826TIP3 H287378 0.636 5.007 1.304 -1.2265 0.5609 0.4760 38827TIP3 OH287379 9.568 5.385 2.782 0.3901 0.1727 0.0761 38827TIP3 H187380 9.582 5.399 2.689 1.6342 0.6973 0.3204 38827TIP3 H287381 9.531 5.468 2.813 -3.2246 -1.0446 -0.4779 38828TIP3 OH287382 10.539 0.436 11.423 0.0524 -0.1316 -0.7341 38828TIP3 H187383 10.554 0.475 11.337 1.2905 -0.5217 -0.7154 38828TIP3 H287384 10.462 0.380 11.411 0.6769 -0.8069 -1.8189 38829TIP3 OH287385 9.189 2.271 9.289 0.0405 -0.1881 -0.2672 38829TIP3 H187386 9.138 2.274 9.208 -0.0529 -1.3474 -0.2712 38829TIP3 H287387 9.248 2.197 9.277 1.1965 0.6551 0.0576 38830TIP3 OH287388 2.150 10.335 13.847 0.1681 -0.0318 -0.5032 38830TIP3 H187389 2.182 10.325 13.757 0.9438 0.8174 -0.3490 38830TIP3 H287390 2.060 10.304 13.845 -0.0456 0.6035 -1.7364 38831TIP3 OH287391 8.550 4.037 1.583 0.1500 0.3321 -0.9590 38831TIP3 H187392 8.588 3.953 1.609 0.3438 0.7764 0.2572 38831TIP3 H287393 8.601 4.102 1.630 -1.5969 0.9899 0.1318 38832TIP3 OH287394 11.696 2.529 2.943 -0.0103 0.0112 0.1631 38832TIP3 H187395 11.723 2.582 2.869 -3.0886 -0.3064 -1.3410 38832TIP3 H287396 11.675 2.443 2.905 0.1203 -0.7585 1.7403 38833TIP3 OH287397 11.694 3.765 1.000 0.6033 0.2017 -0.0654 38833TIP3 H187398 11.715 3.805 0.915 2.3101 -1.3977 -0.4706 38833TIP3 H287399 11.728 3.826 1.065 -0.1846 1.1577 -0.5266 38834TIP3 OH287400 8.329 9.649 14.753 -0.5844 0.2989 0.0030 38834TIP3 H187401 8.381 9.709 14.699 -0.1449 1.3845 1.5781 38834TIP3 H287402 8.250 9.699 14.775 -0.4755 0.1079 0.8608 38835TIP3 OH287403 0.882 9.757 10.043 0.2045 -0.2010 0.8521 38835TIP3 H187404 0.887 9.800 9.957 -0.4404 0.3988 1.1055 38835TIP3 H287405 0.970 9.722 10.057 -0.1755 -2.0719 -0.9340 38836TIP3 OH287406 9.469 0.817 0.040 -0.2412 -0.0180 0.1286 38836TIP3 H187407 9.383 0.812 0.082 -1.3012 -0.9090 -2.0022 38836TIP3 H287408 9.515 0.739 0.069 0.5868 1.2829 2.6168 38837TIP3 OH287409 5.174 1.817 4.872 0.1097 0.6546 -0.0205 38837TIP3 H187410 5.185 1.897 4.821 2.3840 -0.8938 -2.1751 38837TIP3 H287411 5.127 1.758 4.813 -0.4452 -0.0102 1.0659 38838TIP3 OH287412 2.441 9.192 4.538 -0.4681 0.2153 0.4056 38838TIP3 H187413 2.363 9.136 4.533 -0.7878 0.6589 0.3714 38838TIP3 H287414 2.511 9.132 4.565 -1.0180 0.0004 1.4228 38839TIP3 OH287415 9.495 2.405 2.017 -0.0435 -0.1326 -0.1065 38839TIP3 H187416 9.436 2.339 1.979 0.7059 -0.0730 -1.4485 38839TIP3 H287417 9.565 2.414 1.952 0.3339 1.3383 0.4669 38840TIP3 OH287418 3.625 0.267 2.681 0.0826 0.5061 0.7493 38840TIP3 H187419 3.672 0.197 2.727 -0.8456 0.7209 2.0673 38840TIP3 H287420 3.543 0.227 2.653 1.1809 -0.0288 -2.0523 38841TIP3 OH287421 11.102 1.049 3.979 0.1068 -0.0436 -0.0886 38841TIP3 H187422 11.105 1.144 3.962 1.1748 -0.5635 -3.6277 38841TIP3 H287423 11.028 1.019 3.926 1.2105 -1.4559 -0.8736 38842TIP3 OH287424 6.072 11.938 10.040 0.3531 0.4815 -0.1480 38842TIP3 H187425 6.111 11.903 9.960 0.0640 1.0520 -0.5457 38842TIP3 H287426 5.989 11.891 10.048 0.0537 0.9304 -0.5761 38843TIP3 OH287427 8.740 6.404 10.855 0.5860 -0.2566 -0.3191 38843TIP3 H187428 8.695 6.456 10.922 0.1597 0.5040 -1.1695 38843TIP3 H287429 8.764 6.323 10.899 0.1534 0.1535 0.7023 38844TIP3 OH287430 5.147 8.220 12.244 -0.2673 0.0934 -0.1308 38844TIP3 H187431 5.057 8.252 12.247 -0.2523 0.3517 -1.6641 38844TIP3 H287432 5.141 8.128 12.268 -1.1547 -0.2415 -1.4979 38845TIP3 OH287433 1.923 3.721 12.418 -0.7274 0.4199 0.2795 38845TIP3 H187434 1.965 3.735 12.503 -0.1091 -0.6210 0.1541 38845TIP3 H287435 1.891 3.631 12.421 1.4087 -0.4888 -1.4443 38846TIP3 OH287436 4.377 10.700 5.799 -0.1875 -0.8564 0.0751 38846TIP3 H187437 4.370 10.605 5.800 -0.3664 -0.8454 -0.0263 38846TIP3 H287438 4.301 10.730 5.849 -1.0279 -0.7270 -1.2347 38847TIP3 OH287439 0.607 3.207 0.840 -0.1502 0.4340 -0.5102 38847TIP3 H187440 0.683 3.149 0.834 0.5083 1.1583 0.5334 38847TIP3 H287441 0.614 3.263 0.763 -0.9806 -1.0586 -1.7138 38848TIP3 OH287442 0.898 6.727 14.015 0.2191 -0.8953 0.4662 38848TIP3 H187443 0.849 6.808 14.030 -0.7204 -1.6603 1.7132 38848TIP3 H287444 0.841 6.658 14.050 1.1205 -2.0783 -0.3109 38849TIP3 OH287445 3.383 4.682 0.268 -0.2379 -0.6716 0.3909 38849TIP3 H187446 3.446 4.623 0.309 0.3948 -0.3697 -0.1180 38849TIP3 H287447 3.381 4.759 0.325 0.6068 -0.2703 -0.1008 38850TIP3 OH287448 2.147 3.058 5.588 0.2538 0.5317 0.0657 38850TIP3 H187449 2.223 3.077 5.533 0.8331 -0.5177 0.4739 38850TIP3 H287450 2.104 3.143 5.600 0.4973 0.8851 -1.4261 38851TIP3 OH287451 7.868 9.039 14.399 0.3446 -0.1772 -0.1753 38851TIP3 H187452 7.802 8.980 14.435 -0.5382 1.6104 1.3433 38851TIP3 H287453 7.949 9.015 14.444 -0.2156 0.3641 1.1667 38852TIP3 OH287454 1.392 1.204 12.649 0.0101 -0.3190 0.4073 38852TIP3 H187455 1.442 1.222 12.570 -0.0491 0.2050 0.4844 38852TIP3 H287456 1.394 1.287 12.697 0.4571 -0.7700 1.1845 38853TIP3 OH287457 2.744 2.385 4.440 0.0212 0.1543 0.0944 38853TIP3 H187458 2.665 2.427 4.474 -0.4488 -1.4693 1.1022 38853TIP3 H287459 2.767 2.320 4.506 1.8207 0.1249 -0.5128 38854TIP3 OH287460 2.080 8.714 13.490 -0.0360 0.6353 0.1240 38854TIP3 H187461 2.130 8.668 13.423 0.2908 3.3550 -1.6807 38854TIP3 H287462 2.058 8.647 13.554 1.1294 -1.7801 -1.8259 38855TIP3 OH287463 1.626 4.869 10.504 -0.5399 0.7941 0.5093 38855TIP3 H187464 1.601 4.961 10.504 0.5710 1.1131 1.6153 38855TIP3 H287465 1.650 4.850 10.594 0.3433 -0.2766 0.0716 38856TIP3 OH287466 5.562 1.749 0.974 0.4893 -0.3771 0.5824 38856TIP3 H187467 5.586 1.657 0.976 1.0613 -0.2312 1.1088 38856TIP3 H287468 5.537 1.769 1.065 2.3890 0.4725 0.9651 38857TIP3 OH287469 4.401 8.885 14.354 -0.1139 -0.2323 0.4917 38857TIP3 H187470 4.462 8.959 14.344 0.8253 -0.6749 2.4131 38857TIP3 H287471 4.349 8.908 14.431 -0.1317 -1.3589 0.8280 38858TIP3 OH287472 11.464 6.351 3.488 -0.8246 0.2186 -0.1071 38858TIP3 H187473 11.473 6.432 3.537 1.0652 0.1088 -0.1939 38858TIP3 H287474 11.445 6.285 3.555 0.6929 0.2460 0.4030 38859TIP3 OH287475 0.045 10.878 12.777 -0.0071 -0.9655 0.0440 38859TIP3 H187476 0.022 10.786 12.791 0.8757 -0.7881 3.6256 38859TIP3 H287477 0.141 10.880 12.786 -0.0461 0.3427 0.3238 38860TIP3 OH287478 3.922 9.280 14.776 -0.8706 0.7951 0.7842 38860TIP3 H187479 3.837 9.287 14.819 -1.2406 -0.9565 0.4175 38860TIP3 H287480 3.969 9.215 14.828 -0.7446 -0.1855 -0.5221 38861TIP3 OH287481 0.888 5.001 4.886 0.0234 0.3315 0.0323 38861TIP3 H187482 0.881 5.046 4.802 -0.1479 -0.3884 -0.3492 38861TIP3 H287483 0.807 5.022 4.931 -0.0994 0.3252 -0.1837 38862TIP3 OH287484 6.870 10.493 14.698 0.1395 -0.1019 0.0759 38862TIP3 H187485 6.826 10.575 14.716 1.3252 0.5317 0.2006 38862TIP3 H287486 6.800 10.430 14.682 -0.7890 0.7781 0.6347 38863TIP3 OH287487 1.457 8.521 10.985 -0.8117 0.5957 0.0308 38863TIP3 H187488 1.552 8.527 10.992 -0.6898 -0.6722 -0.3256 38863TIP3 H287489 1.426 8.527 11.075 -0.5435 2.6653 0.0493 38864TIP3 OH287490 4.004 10.265 4.716 -0.4285 0.0087 0.8586 38864TIP3 H187491 3.981 10.356 4.699 -0.7500 -0.3257 -0.7218 38864TIP3 H287492 4.068 10.268 4.787 -0.1388 1.4828 0.5605 38865TIP3 OH287493 10.661 6.536 0.818 -0.3905 -0.1943 0.0082 38865TIP3 H187494 10.733 6.597 0.830 1.0410 -1.6899 -0.5783 38865TIP3 H287495 10.678 6.466 0.882 0.7561 -2.3493 -2.4755 38866TIP3 OH287496 9.711 6.759 4.577 -0.0015 0.6216 -0.5775 38866TIP3 H187497 9.782 6.699 4.600 -1.3877 -1.2789 -1.0635 38866TIP3 H287498 9.752 6.823 4.518 1.6504 0.6018 0.4732 38867TIP3 OH287499 10.110 3.080 9.002 -0.2021 -0.1233 0.0794 38867TIP3 H187500 10.133 2.992 9.031 -0.3910 -0.2213 -0.0616 38867TIP3 H287501 10.021 3.071 8.966 0.4368 -0.2526 -1.5632 38868TIP3 OH287502 10.056 4.071 1.758 -0.2142 -0.4853 -0.2106 38868TIP3 H187503 10.043 4.117 1.841 0.6151 0.6622 -0.6983 38868TIP3 H287504 9.973 4.081 1.711 0.0080 0.6630 -0.3715 38869TIP3 OH287505 6.954 9.396 12.052 0.4402 -0.0827 0.3744 38869TIP3 H187506 6.993 9.477 12.018 2.3339 -0.5517 1.2826 38869TIP3 H287507 6.905 9.424 12.129 1.8830 0.1331 1.2566 38870TIP3 OH287508 10.849 6.877 12.722 -0.1332 -0.3713 -0.0849 38870TIP3 H187509 10.889 6.793 12.745 0.2744 0.1820 1.3829 38870TIP3 H287510 10.839 6.874 12.627 -0.3853 -2.1785 -0.0369 38871TIP3 OH287511 5.072 5.434 14.310 0.2881 -1.0608 0.1388 38871TIP3 H187512 5.077 5.455 14.403 1.8281 -1.9863 0.3033 38871TIP3 H287513 4.984 5.398 14.298 -0.8538 1.3116 0.6927 38872TIP3 OH287514 5.019 4.123 1.423 0.5622 0.0607 -0.2064 38872TIP3 H187515 5.067 4.188 1.371 -0.6471 0.9913 -0.2148 38872TIP3 H287516 4.990 4.058 1.359 2.0880 -0.7056 -0.1475 38873TIP3 OH287517 11.370 5.116 13.184 -0.5174 -0.3510 0.2775 38873TIP3 H187518 11.437 5.077 13.128 -0.7215 -0.8667 0.3864 38873TIP3 H287519 11.318 5.042 13.215 -2.6230 0.1943 -1.6779 38874TIP3 OH287520 8.136 9.701 2.973 -0.2890 0.3386 0.3132 38874TIP3 H187521 8.101 9.653 2.898 -2.4083 1.4669 0.5203 38874TIP3 H287522 8.155 9.789 2.939 0.5649 0.3020 0.6645 38875TIP3 OH287523 1.580 1.191 15.297 -0.4514 -0.1056 -0.2817 38875TIP3 H187524 1.500 1.210 15.347 -0.3186 -0.2739 -0.0021 38875TIP3 H287525 1.572 1.244 15.218 0.3830 1.9962 0.9446 38876TIP3 OH287526 8.339 10.859 10.402 0.1316 -0.2160 -0.2707 38876TIP3 H187527 8.257 10.909 10.406 0.3102 0.0051 0.8998 38876TIP3 H287528 8.311 10.768 10.396 -0.3069 -0.4270 3.1388 38877TIP3 OH287529 2.346 10.790 5.280 -0.0183 0.4196 -0.3449 38877TIP3 H187530 2.298 10.858 5.233 1.5878 1.2077 -0.8930 38877TIP3 H287531 2.281 10.721 5.294 -1.0391 0.9693 -2.0381 38878TIP3 OH287532 9.613 6.790 4.860 0.0052 0.4834 0.2671 38878TIP3 H187533 9.601 6.807 4.767 -0.7239 0.3145 0.3229 38878TIP3 H287534 9.701 6.753 4.867 -0.1040 0.0811 -0.4163 38879TIP3 OH287535 4.367 3.920 15.434 0.2333 0.1597 0.7577 38879TIP3 H187536 4.294 3.977 15.412 -0.9939 -1.7656 -0.4988 38879TIP3 H287537 4.435 3.942 15.371 0.4580 1.3950 1.4023 38880TIP3 OH287538 2.604 6.253 12.845 -0.1497 -0.2018 0.0202 38880TIP3 H187539 2.669 6.183 12.842 -0.5598 -0.5771 -2.3269 38880TIP3 H287540 2.655 6.333 12.850 0.4366 -0.5575 -0.0906 38881TIP3 OH287541 11.069 3.230 14.214 0.5962 0.2016 0.1929 38881TIP3 H187542 11.039 3.214 14.303 -0.0601 -0.8247 -0.1936 38881TIP3 H287543 11.079 3.325 14.208 1.9810 0.1882 1.7562 38882TIP3 OH287544 8.962 9.108 15.055 0.2255 0.0581 0.3218 38882TIP3 H187545 9.013 9.190 15.060 -1.3352 1.0282 1.1388 38882TIP3 H287546 8.933 9.093 15.145 -1.9740 0.2643 -0.3009 38883TIP3 OH287547 1.601 4.847 11.082 0.4142 0.6206 0.4021 38883TIP3 H187548 1.535 4.791 11.124 -0.5257 -0.1998 -1.9964 38883TIP3 H287549 1.681 4.795 11.083 0.2517 0.3715 0.6474 38884TIP3 OH287550 3.522 4.257 4.176 0.3808 -0.5421 0.4341 38884TIP3 H187551 3.612 4.238 4.151 0.1376 -1.5257 0.2774 38884TIP3 H287552 3.468 4.204 4.117 -0.3569 0.9269 -0.2738 38885TIP3 OH287553 6.289 2.449 10.177 0.5108 -0.1410 0.5490 38885TIP3 H187554 6.313 2.423 10.088 2.2727 1.2161 0.5687 38885TIP3 H287555 6.270 2.367 10.223 1.4823 -1.0040 -0.5508 38886TIP3 OH287556 9.832 6.300 3.957 0.0831 -0.2399 0.4170 38886TIP3 H187557 9.765 6.274 4.020 -1.5784 -0.0841 -1.2008 38886TIP3 H287558 9.792 6.372 3.908 1.8498 0.5693 0.0826 38887TIP3 OH287559 7.891 10.171 1.125 -0.4441 -0.1758 0.6312 38887TIP3 H187560 7.954 10.218 1.181 1.4292 1.7651 -2.7845 38887TIP3 H287561 7.937 10.092 1.099 1.0703 1.4597 -2.2411 38888TIP3 OH287562 2.764 11.240 6.447 -0.1773 -0.0275 0.1835 38888TIP3 H187563 2.833 11.278 6.394 -0.1955 0.1355 0.2769 38888TIP3 H287564 2.719 11.315 6.487 0.2432 -0.1685 0.9455 38889TIP3 OH287565 6.880 0.692 9.138 -0.7271 -0.2167 0.2770 38889TIP3 H187566 6.915 0.621 9.086 0.4206 0.9024 -0.5255 38889TIP3 H287567 6.898 0.771 9.087 -1.5607 0.7027 1.3471 38890TIP3 OH287568 4.467 1.840 10.096 0.2004 -0.1843 -0.3108 38890TIP3 H187569 4.421 1.828 10.013 0.2466 1.5472 -0.6258 38890TIP3 H287570 4.511 1.925 10.087 0.6083 -0.1933 1.2935 38891TIP3 OH287571 7.344 1.724 9.997 0.5609 -0.2128 0.1377 38891TIP3 H187572 7.358 1.630 9.991 -2.4398 -0.7384 -0.2153 38891TIP3 H287573 7.369 1.747 10.087 1.7587 -1.2369 0.0818 38892TIP3 OH287574 8.348 10.645 14.724 0.6150 0.4364 0.4505 38892TIP3 H187575 8.366 10.551 14.716 0.0515 0.3652 -0.0530 38892TIP3 H287576 8.261 10.649 14.763 1.0650 0.7643 1.4568 38893TIP3 OH287577 10.677 6.774 9.744 -0.4015 0.2813 0.7301 38893TIP3 H187578 10.767 6.757 9.772 -1.1049 -0.6728 2.5809 38893TIP3 H287579 10.683 6.785 9.649 1.8258 1.4825 0.9339 38894TIP3 OH287580 7.092 11.069 15.342 0.4845 -0.0311 -0.2453 38894TIP3 H187581 7.045 10.996 15.301 0.2582 0.5728 -1.0862 38894TIP3 H287582 7.129 11.031 15.422 -1.6750 -0.4502 0.6230 38895TIP3 OH287583 11.461 11.113 2.701 -0.3092 -0.1402 0.6480 38895TIP3 H187584 11.506 11.148 2.778 0.1999 -1.2265 0.8713 38895TIP3 H287585 11.531 11.074 2.649 -0.8142 -0.5886 0.2970 38896TIP3 OH287586 3.616 8.765 3.875 0.6084 -0.3701 -0.0040 38896TIP3 H187587 3.572 8.788 3.957 -0.6994 0.4548 -0.8989 38896TIP3 H287588 3.700 8.727 3.903 -0.2167 -1.0462 1.7362 38897TIP3 OH287589 6.493 1.041 2.913 -0.1268 0.2972 -0.3046 38897TIP3 H187590 6.538 1.059 2.831 -1.9624 0.2234 -1.3865 38897TIP3 H287591 6.469 1.127 2.947 1.4337 0.3853 0.6864 38898TIP3 OH287592 1.690 12.000 2.186 0.1361 0.3109 0.2991 38898TIP3 H187593 1.751 12.069 2.211 0.0296 -0.0822 1.7241 38898TIP3 H287594 1.740 11.942 2.129 1.2204 -0.1788 1.6991 38899TIP3 OH287595 0.009 10.473 15.298 -0.1219 -0.3519 0.5937 38899TIP3 H187596 12.039 10.454 15.289 -0.2226 0.4830 -0.2512 38899TIP3 H287597 0.014 10.539 15.366 -0.0040 -1.4381 1.6664 38900TIP3 OH287598 8.795 0.306 4.799 -0.2189 -0.4306 -0.0783 38900TIP3 H187599 8.747 0.249 4.860 -0.0090 0.4405 0.9413 38900TIP3 H287600 8.884 0.270 4.798 0.1080 0.2797 1.1459 38901TIP3 OH287601 8.169 1.251 11.086 -0.1672 -0.5498 0.2128 38901TIP3 H187602 8.215 1.328 11.053 -0.5711 -1.0645 -1.7156 38901TIP3 H287603 8.099 1.287 11.141 -0.6992 0.5227 -1.1033 38902TIP3 OH287604 4.895 0.187 9.345 0.3765 -0.0822 -0.1591 38902TIP3 H187605 4.976 0.160 9.386 0.7845 -0.1620 -0.9841 38902TIP3 H287606 4.910 0.278 9.318 -1.1512 1.2659 3.0220 38903TIP3 OH287607 11.882 2.712 4.011 1.1201 0.0999 0.2347 38903TIP3 H187608 11.869 2.689 3.919 0.9630 1.1738 -0.0337 38903TIP3 H287609 11.971 2.747 4.015 0.7682 1.0275 0.2661 38904TIP3 OH287610 0.106 5.441 3.210 -0.4685 -0.2099 0.0149 38904TIP3 H187611 0.155 5.522 3.214 -1.5732 0.5612 -1.1771 38904TIP3 H287612 0.122 5.398 3.294 -0.1683 1.4176 0.8189 38905TIP3 OH287613 10.315 2.217 1.423 -0.5858 -0.0274 0.0358 38905TIP3 H187614 10.295 2.144 1.364 -0.5742 1.3636 -1.7615 38905TIP3 H287615 10.237 2.225 1.478 -1.5734 0.0650 -1.3287 38906TIP3 OH287616 0.940 8.592 13.877 -0.0438 -0.4272 -0.1497 38906TIP3 H187617 0.907 8.682 13.868 0.2971 -0.2441 0.3868 38906TIP3 H287618 0.912 8.548 13.796 1.4509 0.6811 -1.3427 38907TIP3 OH287619 7.016 2.697 4.239 0.4349 0.0659 -0.1231 38907TIP3 H187620 7.051 2.761 4.301 -0.4141 1.0501 -0.6312 38907TIP3 H287621 7.060 2.615 4.262 2.7974 1.1491 -0.5127 38908TIP3 OH287622 9.165 5.385 1.193 0.1435 -0.0081 0.2880 38908TIP3 H187623 9.199 5.403 1.106 -1.1301 -1.0087 -0.4526 38908TIP3 H287624 9.080 5.427 1.196 1.3113 2.5397 2.1565 38909TIP3 OH287625 12.051 0.874 12.529 0.5063 -0.1291 -0.3298 38909TIP3 H187626 12.037 0.787 12.490 1.7873 -0.0098 -1.1091 38909TIP3 H287627 12.014 0.935 12.465 -1.4036 -0.1038 0.7192 38910TIP3 OH287628 6.943 4.094 15.256 0.1135 -0.1523 -0.0647 38910TIP3 H187629 6.925 4.004 15.281 -0.4943 0.3666 1.4626 38910TIP3 H287630 6.889 4.109 15.179 -0.2826 -0.8896 0.0607 38911TIP3 OH287631 6.658 0.806 14.404 -1.0916 0.3317 -0.2451 38911TIP3 H187632 6.562 0.808 14.412 -1.0626 0.7010 0.0427 38911TIP3 H287633 6.677 0.718 14.370 -1.5196 0.1833 -0.1160 38912TIP3 OH287634 10.586 3.600 4.416 0.8191 0.1952 0.2656 38912TIP3 H187635 10.490 3.593 4.416 0.8453 -0.8024 2.1948 38912TIP3 H287636 10.603 3.691 4.392 -0.6077 0.4243 0.0093 38913TIP3 OH287637 2.459 5.138 14.984 0.5606 -0.8297 0.1687 38913TIP3 H187638 2.404 5.165 14.910 -1.4489 -3.2334 0.6567 38913TIP3 H287639 2.479 5.046 14.967 0.6608 -1.2345 2.2350 38914TIP3 OH287640 9.660 1.639 0.953 -0.3337 0.0424 -0.2839 38914TIP3 H187641 9.663 1.628 0.858 0.9406 0.1384 -0.2716 38914TIP3 H287642 9.591 1.704 0.967 -2.1589 -1.6586 -0.9470 38915TIP3 OH287643 0.402 2.536 13.012 0.0783 -0.1707 1.2980 38915TIP3 H187644 0.476 2.572 12.963 1.3006 -1.6372 1.9903 38915TIP3 H287645 0.391 2.448 12.977 -0.3109 -0.5281 2.2973 38916TIP3 OH287646 11.390 3.895 2.075 0.2744 -0.7507 0.0660 38916TIP3 H187647 11.397 3.815 2.024 0.3028 0.3096 -1.6523 38916TIP3 H287648 11.472 3.942 2.058 -0.9070 0.9317 -1.2616 38917TIP3 OH287649 1.817 0.146 1.189 -0.4145 0.5459 0.1068 38917TIP3 H187650 1.905 0.131 1.223 -0.5807 0.2058 0.3902 38917TIP3 H287651 1.800 0.239 1.208 0.3482 0.9466 -1.0387 38918TIP3 OH287652 9.116 0.060 0.433 0.1148 0.0027 -0.2745 38918TIP3 H187653 9.044 0.099 0.482 0.5121 -0.2736 0.5615 38918TIP3 H287654 9.195 0.091 0.478 0.4845 -0.3762 -0.6492 38919TIP3 OH287655 7.009 8.589 11.627 0.6039 0.5683 -0.3417 38919TIP3 H187656 7.050 8.539 11.556 0.1253 1.0766 -0.9842 38919TIP3 H287657 6.966 8.523 11.681 1.2861 0.1405 -0.2990 38920TIP3 OH287658 11.675 7.077 3.867 -0.2861 -0.1330 -1.0301 38920TIP3 H187659 11.713 7.115 3.788 1.1133 1.9168 0.5333 38920TIP3 H287660 11.748 7.066 3.927 -1.3723 -1.2293 0.1766 38921TIP3 OH287661 3.243 8.734 3.017 0.0942 -0.2733 0.5787 38921TIP3 H187662 3.314 8.764 2.961 -0.1010 -0.8280 0.0187 38921TIP3 H287663 3.280 8.732 3.105 1.3616 -2.3480 0.0462 38922TIP3 OH287664 7.202 1.456 0.261 0.0274 0.4500 -0.5564 38922TIP3 H187665 7.267 1.469 0.192 0.2498 1.5389 -0.1732 38922TIP3 H287666 7.143 1.389 0.227 1.7477 -1.1004 -0.6185 38923TIP3 OH287667 10.084 9.923 11.610 -0.2579 0.7419 -0.3411 38923TIP3 H187668 10.013 9.940 11.547 -1.9802 -2.8877 0.3656 38923TIP3 H287669 10.044 9.867 11.677 2.7317 0.4595 1.3935 38924TIP3 OH287670 9.429 5.686 3.545 0.0768 -0.1691 -0.2144 38924TIP3 H187671 9.361 5.692 3.612 1.4926 3.0585 1.1206 38924TIP3 H287672 9.396 5.620 3.484 -2.7452 -1.0012 1.9688 38925TIP3 OH287673 3.657 9.303 10.725 -0.1557 -0.0245 0.0366 38925TIP3 H187674 3.640 9.230 10.665 -0.8630 -0.9793 1.3422 38925TIP3 H287675 3.581 9.360 10.715 -1.0238 -0.9511 1.0821 38926TIP3 OH287676 11.033 1.998 5.503 0.4998 -0.0940 -0.3567 38926TIP3 H187677 10.988 1.995 5.587 0.1878 0.8881 -0.4772 38926TIP3 H287678 11.114 2.046 5.521 0.2151 0.5307 -0.7031 38927TIP3 OH287679 10.901 2.749 11.700 0.7342 0.1625 -0.5759 38927TIP3 H187680 10.984 2.773 11.742 -0.1937 3.6111 -0.3914 38927TIP3 H287681 10.865 2.832 11.670 -2.5716 -1.2343 -0.8592 38928TIP3 OH287682 0.918 6.943 0.635 0.0827 -0.7222 -1.0067 38928TIP3 H187683 1.012 6.957 0.649 -0.0168 1.3813 -2.0000 38928TIP3 H287684 0.895 6.871 0.693 1.5044 1.2578 2.2610 38929TIP3 OH287685 3.544 10.941 11.162 -0.0850 0.3694 -0.3099 38929TIP3 H187686 3.497 11.009 11.114 0.5506 0.3225 -1.0110 38929TIP3 H287687 3.633 10.943 11.128 1.0209 1.7433 2.3209 38930TIP3 OH287688 4.384 5.546 3.692 0.0870 0.3317 -0.7254 38930TIP3 H187689 4.441 5.622 3.693 0.0731 0.4206 2.4807 38930TIP3 H287690 4.402 5.500 3.774 -1.8744 -1.6154 -1.2611 38931TIP3 OH287691 0.021 5.340 13.967 -0.8050 0.3015 0.5803 38931TIP3 H187692 0.114 5.340 13.988 -0.6382 0.1213 -0.1327 38931TIP3 H287693 12.103 5.302 14.045 -0.4557 1.8421 1.5645 38932TIP3 OH287694 9.443 10.138 14.704 -0.4670 -0.1027 -0.3520 38932TIP3 H187695 9.466 10.197 14.632 1.4113 -2.7769 -2.1045 38932TIP3 H287696 9.515 10.076 14.708 -2.0498 -1.9458 1.7805 38933TIP3 OH287697 5.670 10.352 12.235 -0.0306 -0.7821 -0.4745 38933TIP3 H187698 5.682 10.421 12.170 0.4634 -0.1325 0.2938 38933TIP3 H287699 5.677 10.396 12.320 0.9615 -1.8665 0.0416 38934TIP3 OH287700 7.538 10.123 14.408 0.0296 0.0101 -0.2180 38934TIP3 H187701 7.576 10.070 14.478 -0.4366 0.3015 0.2655 38934TIP3 H287702 7.473 10.177 14.452 0.2240 0.7014 -0.7692 38935TIP3 OH287703 0.536 0.234 14.835 0.4076 -0.3877 -0.0757 38935TIP3 H187704 0.570 0.157 14.789 0.8454 -0.3269 0.1408 38935TIP3 H287705 0.455 0.256 14.789 -0.0288 -1.3269 0.2235 38936TIP3 OH287706 4.111 8.324 15.417 -0.5166 -0.2394 -0.0938 38936TIP3 H187707 4.136 8.232 15.416 1.2857 0.1850 -2.8641 38936TIP3 H287708 4.180 8.369 15.368 -1.4782 2.5720 0.9226 38937TIP3 OH287709 7.728 1.554 1.864 -0.3157 0.0135 -0.2293 38937TIP3 H187710 7.798 1.589 1.808 -1.9959 1.6372 -1.4434 38937TIP3 H287711 7.649 1.561 1.810 -1.5346 -1.2020 1.3085 38938TIP3 OH287712 0.786 10.006 0.610 0.5809 0.3129 0.5641 38938TIP3 H187713 0.705 10.020 0.560 1.8782 0.5878 -1.6080 38938TIP3 H287714 0.808 9.914 0.593 0.4439 0.0736 1.6250 38939TIP3 OH287715 10.149 2.424 12.646 0.3684 0.0145 -0.1915 38939TIP3 H187716 10.181 2.488 12.710 0.3594 -0.5197 0.3544 38939TIP3 H287717 10.220 2.418 12.582 -0.5386 2.2710 -1.5573 38940TIP3 OH287718 0.717 11.833 13.182 0.0433 -0.6468 -0.3480 38940TIP3 H187719 0.624 11.839 13.160 -0.2588 -2.5934 0.1848 38940TIP3 H287720 0.746 11.924 13.188 -1.3915 0.0046 -2.2185 38941TIP3 OH287721 9.165 6.115 3.701 -0.2016 0.0856 0.0231 38941TIP3 H187722 9.154 6.022 3.682 -1.5195 0.3940 -0.8121 38941TIP3 H287723 9.240 6.118 3.760 0.3436 -1.4357 -0.5377 38942TIP3 OH287724 4.687 11.734 14.358 0.6890 -0.5841 0.0748 38942TIP3 H187725 4.662 11.826 14.346 -1.1103 -1.1409 -0.9274 38942TIP3 H287726 4.737 11.733 14.440 1.0813 1.3276 -0.0908 38943TIP3 OH287727 4.756 9.975 10.890 0.3867 0.2385 -0.1948 38943TIP3 H187728 4.743 10.027 10.811 1.3638 -0.6514 -0.9656 38943TIP3 H287729 4.682 9.997 10.946 0.2745 1.7283 -0.8888 38944TIP3 OH287730 10.773 7.358 0.507 0.2126 0.5607 0.0645 38944TIP3 H187731 10.777 7.448 0.475 -0.2529 0.4340 -0.3616 38944TIP3 H287732 10.681 7.345 0.533 -0.0920 -0.2565 -1.2931 38945TIP3 OH287733 4.065 3.565 12.134 0.2428 0.0716 -0.1912 38945TIP3 H187734 3.986 3.608 12.101 -0.4423 -0.7586 0.3481 38945TIP3 H287735 4.126 3.637 12.151 -1.0410 0.8934 1.1364 38946TIP3 OH287736 11.490 5.475 13.727 0.2055 0.0163 -0.0333 38946TIP3 H187737 11.578 5.474 13.691 -0.0173 -1.8312 -0.6331 38946TIP3 H287738 11.432 5.467 13.651 -0.4633 0.5586 0.4000 38947TIP3 OH287739 7.438 0.389 9.663 -0.2770 0.2164 -0.1561 38947TIP3 H187740 7.449 0.452 9.593 0.7161 1.8044 1.3449 38947TIP3 H287741 7.520 0.339 9.663 0.4221 1.2945 0.8247 38948TIP3 OH287742 5.596 6.107 14.446 0.1354 -0.5345 0.0253 38948TIP3 H187743 5.608 6.012 14.450 -1.7367 -0.7674 0.8455 38948TIP3 H287744 5.595 6.127 14.353 1.0443 -1.2197 -0.1529 38949TIP3 OH287745 10.287 10.391 12.784 -0.2305 -0.3659 -0.3228 38949TIP3 H187746 10.320 10.471 12.825 -2.7652 -0.6123 2.5812 38949TIP3 H287747 10.203 10.417 12.745 0.4969 -0.9581 -2.4076 38950TIP3 OH287748 4.914 7.892 12.538 -0.0761 0.6744 -0.4240 38950TIP3 H187749 4.961 7.957 12.590 -0.6306 -0.3099 1.4095 38950TIP3 H287750 4.970 7.877 12.461 0.7390 2.2373 -0.1621 38951TIP3 OH287751 9.690 5.067 1.565 -0.2800 0.4589 -0.3133 38951TIP3 H187752 9.720 5.143 1.515 -0.8581 0.4471 -0.6996 38951TIP3 H287753 9.736 4.992 1.526 -0.6397 0.4648 -0.7631 38952TIP3 OH287754 3.082 6.756 15.112 0.2114 0.4251 0.1542 38952TIP3 H187755 3.082 6.799 15.026 -1.8199 0.2209 -0.0026 38952TIP3 H287756 3.073 6.828 15.175 1.2345 0.5351 0.1993 38953TIP3 OH287757 4.808 9.736 4.036 -0.3200 0.4037 -0.4709 38953TIP3 H187758 4.901 9.713 4.042 -0.3212 0.7160 1.4567 38953TIP3 H287759 4.800 9.815 4.090 -1.5786 0.8528 -1.2769 38954TIP3 OH287760 3.104 11.918 1.677 -0.3072 -0.1070 0.1322 38954TIP3 H187761 3.150 11.848 1.724 -0.2984 0.4631 1.0057 38954TIP3 H287762 3.068 11.974 1.747 0.5699 1.3337 -0.5086 38955TIP3 OH287763 5.197 7.006 14.194 0.2855 0.0572 0.8193 38955TIP3 H187764 5.247 7.072 14.242 0.8625 0.0695 0.2286 38955TIP3 H287765 5.192 7.041 14.104 1.0856 -0.9456 0.3642 38956TIP3 OH287766 2.946 2.320 13.191 -0.1348 0.6645 0.4189 38956TIP3 H187767 2.925 2.334 13.283 1.2531 -0.6260 0.9771 38956TIP3 H287768 2.948 2.407 13.152 -1.7361 1.1546 1.3554 38957TIP3 OH287769 0.856 4.730 10.888 0.2074 -0.0831 0.0901 38957TIP3 H187770 0.798 4.772 10.952 -1.7385 -0.7347 -1.1763 38957TIP3 H287771 0.806 4.729 10.807 2.0600 -0.5955 -1.0979 38958TIP3 OH287772 11.042 3.506 1.783 -0.3178 0.0002 -0.1352 38958TIP3 H187773 11.082 3.487 1.868 -0.8142 -0.9324 -0.0942 38958TIP3 H287774 10.963 3.555 1.805 0.7760 1.8821 -0.2189 38959TIP3 OH287775 1.359 1.222 14.820 0.4295 0.5726 -0.1326 38959TIP3 H187776 1.377 1.260 14.906 -2.0087 0.7283 0.3776 38959TIP3 H287777 1.383 1.130 14.829 -1.0511 0.2784 1.1944 38960TIP3 OH287778 9.409 7.618 1.167 -0.1474 0.4685 -0.4676 38960TIP3 H187779 9.362 7.580 1.093 0.4207 0.2443 -0.7220 38960TIP3 H287780 9.390 7.712 1.163 -1.0510 0.3032 -0.2081 38961TIP3 OH287781 5.192 10.903 10.125 -0.4916 -0.4808 -0.6001 38961TIP3 H187782 5.266 10.963 10.136 -0.9458 0.3273 -1.7044 38961TIP3 H287783 5.159 10.889 10.214 -0.7872 1.4878 -0.3587 38962TIP3 OH287784 3.138 9.805 13.011 -0.4937 0.8057 -0.5636 38962TIP3 H187785 3.228 9.833 12.991 -0.6390 -0.1305 -2.7788 38962TIP3 H287786 3.121 9.734 12.950 -2.4340 0.3143 0.4813 38963TIP3 OH287787 1.414 11.245 14.936 -0.2938 0.0368 0.0160 38963TIP3 H187788 1.345 11.270 14.997 -0.6413 -1.0931 0.1088 38963TIP3 H287789 1.487 11.219 14.991 0.2999 1.3954 -0.0827 38964TIP3 OH287790 2.843 5.787 2.187 -0.2925 -0.5835 -0.3851 38964TIP3 H187791 2.831 5.714 2.126 -3.2884 -1.9997 1.6302 38964TIP3 H287792 2.903 5.753 2.254 -0.2018 -0.5295 -0.4400 38965TIP3 OH287793 1.231 10.287 2.298 0.7246 0.0465 0.4016 38965TIP3 H187794 1.184 10.267 2.379 1.2166 0.4444 0.7839 38965TIP3 H287795 1.235 10.203 2.252 2.5013 -0.7182 1.8529 38966TIP3 OH287796 0.128 10.976 13.136 -0.0623 -0.3783 0.4601 38966TIP3 H187797 0.084 10.892 13.133 -0.0373 -0.4099 -2.6764 38966TIP3 H287798 0.058 11.040 13.150 -0.2194 -0.8285 1.7744 38967TIP3 OH287799 8.160 7.771 9.479 -0.2181 -0.1099 0.3375 38967TIP3 H187800 8.136 7.847 9.531 2.4617 0.8398 0.3355 38967TIP3 H287801 8.255 7.780 9.466 -0.1078 -2.5619 -1.0989 38968TIP3 OH287802 3.312 8.329 5.387 0.2501 -0.0572 0.7437 38968TIP3 H187803 3.351 8.257 5.337 0.6003 0.8259 -0.3087 38968TIP3 H287804 3.374 8.346 5.457 2.2253 1.7633 -1.2834 38969TIP3 OH287805 7.639 2.833 4.413 0.0725 -0.5371 0.1904 38969TIP3 H187806 7.671 2.765 4.353 0.2097 -1.5194 1.3336 38969TIP3 H287807 7.586 2.890 4.358 -1.2931 -2.4022 -0.5468 38970TIP3 OH287808 5.466 1.859 5.031 0.0039 0.3686 -0.4294 38970TIP3 H187809 5.445 1.952 5.023 2.0786 0.9050 -0.2822 38970TIP3 H287810 5.458 1.824 4.942 -0.3313 0.7947 -0.5666 38971TIP3 OH287811 3.390 9.558 1.883 0.3002 -0.3472 -0.1883 38971TIP3 H187812 3.368 9.466 1.901 0.3743 -0.7807 -2.0939 38971TIP3 H287813 3.416 9.559 1.791 0.2111 1.6142 -0.2393 38972TIP3 OH287814 11.003 8.050 4.058 -0.5077 -0.1611 -0.2856 38972TIP3 H187815 11.055 7.971 4.041 -1.5490 -0.9745 0.2384 38972TIP3 H287816 10.993 8.053 4.153 -1.2840 0.0599 -0.3651 38973TIP3 OH287817 10.124 5.976 5.255 -0.7806 0.0580 0.3192 38973TIP3 H187818 10.139 5.884 5.231 1.2905 1.0374 -2.8063 38973TIP3 H287819 10.111 6.020 5.171 -2.4803 2.5642 1.7713 38974TIP3 OH287820 4.996 0.627 9.946 0.7969 -0.3112 0.1647 38974TIP3 H187821 5.030 0.558 10.002 2.1971 -0.2197 -0.5266 38974TIP3 H287822 5.064 0.694 9.946 -0.7037 1.2937 1.1518 38975TIP3 OH287823 4.473 10.482 11.385 -0.2028 0.7103 -0.0016 38975TIP3 H187824 4.470 10.575 11.366 -2.4837 1.3665 2.8297 38975TIP3 H287825 4.494 10.477 11.479 1.4930 -1.7351 -0.4033 38976TIP3 OH287826 11.927 5.461 0.434 0.4341 0.4010 -0.3896 38976TIP3 H187827 11.840 5.434 0.406 0.1989 -1.7006 2.0316 38976TIP3 H287828 11.982 5.384 0.418 1.0128 0.3804 1.4684 38977TIP3 OH287829 8.295 12.088 13.106 -0.3153 -0.6017 -0.0992 38977TIP3 H187830 8.361 0.029 13.085 -1.6113 0.2280 -1.9190 38977TIP3 H287831 8.278 12.100 13.199 1.9834 -0.8107 0.4028 38978TIP3 OH287832 10.709 2.522 14.649 -0.1404 0.2212 0.0632 38978TIP3 H187833 10.711 2.454 14.717 -2.4075 0.1672 0.1507 38978TIP3 H287834 10.715 2.473 14.567 0.8150 0.1391 0.1761 38979TIP3 OH287835 3.896 9.227 10.002 -0.4542 0.2202 -0.4387 38979TIP3 H187836 3.916 9.184 9.919 0.6339 2.0925 -1.2028 38979TIP3 H287837 3.839 9.165 10.048 2.2818 -2.7707 -0.7283 38980TIP3 OH287838 4.825 12.001 9.924 -0.3153 -0.3065 -0.1065 38980TIP3 H187839 4.749 12.032 9.973 0.0715 -1.4494 1.2996 38980TIP3 H287840 4.865 12.080 9.889 -1.1738 0.4662 0.6011 38981TIP3 OH287841 10.006 11.094 14.389 -0.2503 0.4971 0.5424 38981TIP3 H187842 9.922 11.050 14.383 1.2193 -2.6085 1.0208 38981TIP3 H287843 10.057 11.057 14.317 0.7023 2.4405 0.1541 38982TIP3 OH287844 10.648 1.558 4.567 -0.0444 -0.0606 0.2286 38982TIP3 H187845 10.677 1.534 4.655 2.1602 -0.4824 -0.5483 38982TIP3 H287846 10.622 1.475 4.527 0.1287 -0.0510 0.0934 38983TIP3 OH287847 5.349 8.888 1.027 -0.9762 0.2946 -0.2683 38983TIP3 H187848 5.269 8.901 1.079 -1.3281 0.0103 -0.7342 38983TIP3 H287849 5.418 8.929 1.079 -1.1065 -1.0499 1.0067 38984TIP3 OH287850 6.883 5.175 11.648 -0.0045 0.2054 -0.3458 38984TIP3 H187851 6.895 5.260 11.604 1.7282 -0.9114 -2.1757 38984TIP3 H287852 6.788 5.164 11.651 -0.3565 2.7193 1.0561 38985TIP3 OH287853 0.265 10.377 0.183 0.1076 0.1174 0.1695 38985TIP3 H187854 0.295 10.387 0.093 1.3892 1.2265 0.6930 38985TIP3 H287855 0.176 10.414 0.183 -0.4865 -1.2229 -0.9201 38986TIP3 OH287856 2.844 9.427 1.505 -0.2452 0.4103 -0.6170 38986TIP3 H187857 2.908 9.362 1.477 -0.2568 0.0335 0.2101 38986TIP3 H287858 2.895 9.505 1.522 -0.0189 0.1481 -0.0796 38987TIP3 OH287859 10.985 2.873 3.553 0.0570 -0.2851 0.8928 38987TIP3 H187860 11.063 2.912 3.512 -0.6957 1.2527 0.8808 38987TIP3 H287861 10.987 2.906 3.643 -0.0781 -1.0243 1.1738 38988TIP3 OH287862 10.875 3.479 2.697 -0.2172 0.1438 0.1367 38988TIP3 H187863 10.855 3.564 2.737 -3.3510 0.9281 -2.6619 38988TIP3 H287864 10.827 3.480 2.614 0.3513 -4.0417 -0.4406 38989TIP3 OH287865 11.826 2.124 4.984 -0.2615 -0.1033 -0.9257 38989TIP3 H187866 11.855 2.190 5.047 1.2665 -1.9622 0.4384 38989TIP3 H287867 11.862 2.154 4.900 -0.2976 1.1934 -0.5089 38990TIP3 OH287868 9.439 1.776 12.089 -0.0718 -0.0326 0.5381 38990TIP3 H187869 9.401 1.766 12.176 1.2350 1.1759 1.2950 38990TIP3 H287870 9.403 1.859 12.057 -2.0630 -1.3541 -0.9529 38991TIP3 OH287871 10.194 11.263 14.485 0.0840 -0.4856 0.0855 38991TIP3 H187872 10.155 11.343 14.519 1.5291 0.1541 0.3210 38991TIP3 H287873 10.123 11.219 14.439 -0.4525 1.5555 -1.1681 38992TIP3 OH287874 9.728 10.832 12.926 0.0093 0.4580 0.2658 38992TIP3 H187875 9.650 10.878 12.895 -0.8190 -0.4092 0.9770 38992TIP3 H287876 9.731 10.851 13.020 0.6337 0.4418 0.2539 38993TIP3 OH287877 1.625 1.650 5.228 -0.3104 -0.2929 -0.0974 38993TIP3 H187878 1.712 1.651 5.188 0.2887 -1.9661 1.0295 38993TIP3 H287879 1.639 1.610 5.314 -2.1475 -0.3339 0.2212 38994TIP3 OH287880 8.685 1.709 0.194 0.0628 -0.4263 1.0776 38994TIP3 H187881 8.701 1.647 0.123 -1.1893 -0.4889 0.8273 38994TIP3 H287882 8.731 1.789 0.167 -0.3907 -0.4551 0.1858 38995TIP3 OH287883 8.488 0.564 14.871 0.1400 0.2061 -0.0832 38995TIP3 H187884 8.483 0.619 14.793 -0.7443 -0.9317 -0.8761 38995TIP3 H287885 8.398 0.536 14.886 -0.2195 2.5090 2.9945 38996TIP3 OH287886 5.277 0.034 11.675 0.0357 -0.2208 0.0985 38996TIP3 H187887 5.263 0.026 11.581 0.9962 1.4156 -0.2196 38996TIP3 H287888 5.360 0.082 11.683 0.9466 -1.9207 1.8008 38997TIP3 OH287889 0.247 6.416 13.722 -0.7042 -0.0254 0.6775 38997TIP3 H187890 0.209 6.429 13.635 0.3034 0.6409 0.3183 38997TIP3 H287891 0.199 6.477 13.778 -1.5135 -0.6217 0.6423 38998TIP3 OH287892 10.015 7.491 12.574 0.6058 -0.3181 0.9777 38998TIP3 H187893 10.074 7.416 12.569 0.8110 -0.2160 1.7177 38998TIP3 H287894 10.021 7.519 12.665 -0.0369 0.1396 0.8795 38999TIP3 OH287895 2.875 4.748 13.867 0.0187 -0.1647 0.2287 38999TIP3 H187896 2.934 4.743 13.792 -1.4468 -1.7528 -0.8870 38999TIP3 H287897 2.932 4.774 13.940 1.8143 -0.2627 -1.0670 39000TIP3 OH287898 0.566 6.306 2.907 0.3771 -0.6512 -0.4527 39000TIP3 H187899 0.535 6.251 2.978 2.7106 -1.2449 0.1828 39000TIP3 H287900 0.520 6.274 2.829 -1.1537 -0.9134 0.5184 39001TIP3 OH287901 7.579 1.863 10.778 -0.3018 -0.6511 0.1367 39001TIP3 H187902 7.587 1.921 10.702 -1.7996 1.6068 1.5570 39001TIP3 H287903 7.601 1.918 10.852 -2.3003 -1.7242 1.6235 39002TIP3 OH287904 5.955 9.901 14.653 0.4334 -0.0325 -0.4114 39002TIP3 H187905 6.015 9.837 14.614 -1.2764 -1.8201 -0.2729 39002TIP3 H287906 5.969 9.892 14.747 -0.1035 -0.5533 -0.3724 39003TIP3 OH287907 5.062 9.641 9.459 -0.5018 0.1560 0.2275 39003TIP3 H187908 5.013 9.723 9.454 1.4470 1.4785 1.3105 39003TIP3 H287909 5.149 9.663 9.424 0.6741 -0.8580 2.3294 39004TIP3 OH287910 6.252 0.686 4.760 0.0760 0.0395 -0.0432 39004TIP3 H187911 6.266 0.761 4.702 -0.9155 -1.2404 -2.0307 39004TIP3 H287912 6.339 0.648 4.773 0.4037 0.7825 -0.0394 39005TIP3 OH287913 1.121 1.609 2.001 0.1646 0.0246 0.5680 39005TIP3 H187914 1.089 1.656 2.079 -1.2434 1.4312 -0.7758 39005TIP3 H287915 1.148 1.678 1.941 0.2442 -0.9848 -0.5922 39006TIP3 OH287916 3.815 2.999 3.388 0.1892 -0.0284 -0.1926 39006TIP3 H187917 3.734 2.963 3.350 0.5355 0.8844 -1.9391 39006TIP3 H287918 3.842 2.935 3.453 -1.7799 -0.5022 0.2279 39007TIP3 OH287919 3.874 4.274 13.630 -0.4366 -0.3415 -0.0234 39007TIP3 H187920 3.896 4.330 13.705 -0.0244 -1.1175 0.4491 39007TIP3 H287921 3.928 4.309 13.558 -0.0768 -0.2170 0.2998 39008TIP3 OH287922 9.576 9.297 3.103 0.1586 0.6287 -0.4414 39008TIP3 H187923 9.588 9.350 3.183 1.1712 0.3951 -0.4208 39008TIP3 H287924 9.660 9.252 3.092 -0.5428 -0.6415 -0.7059 39009TIP3 OH287925 3.418 4.474 14.725 -0.4625 0.7136 0.8839 39009TIP3 H187926 3.388 4.543 14.785 -0.8530 0.1659 1.3260 39009TIP3 H287927 3.386 4.502 14.640 -2.0264 0.2886 1.2986 39010TIP3 OH287928 4.301 12.005 0.291 -0.1802 -0.4066 -0.0081 39010TIP3 H187929 4.344 12.049 0.218 0.5903 -2.5717 -0.9534 39010TIP3 H287930 4.212 11.989 0.261 -0.2688 -0.0831 0.0803 39011TIP3 OH287931 3.341 11.883 6.328 -0.0872 0.1921 0.4509 39011TIP3 H187932 3.416 11.917 6.279 -0.1106 1.7051 1.4106 39011TIP3 H287933 3.277 11.859 6.260 1.7721 -2.6545 -0.5020 39012TIP3 OH287934 6.440 11.567 13.892 -0.2374 -0.2471 -0.3012 39012TIP3 H187935 6.451 11.473 13.876 -0.3038 -0.4291 0.6906 39012TIP3 H287936 6.489 11.609 13.822 3.1653 -0.9939 1.4514 39013TIP3 OH287937 11.493 10.094 1.041 0.1332 0.0192 0.0912 39013TIP3 H187938 11.527 10.062 0.957 -0.1644 -0.6135 0.2023 39013TIP3 H287939 11.486 10.189 1.030 2.0225 0.2043 0.0929 39014TIP3 OH287940 11.839 8.113 6.065 -0.2089 0.0406 0.1543 39014TIP3 H187941 11.841 8.066 6.148 -0.7992 0.7867 0.6077 39014TIP3 H287942 11.793 8.195 6.085 1.7969 1.3450 -0.3313 39015TIP3 OH287943 4.723 1.315 9.955 -0.0700 -0.1682 0.1041 39015TIP3 H187944 4.670 1.372 9.899 -1.5524 0.5301 2.1107 39015TIP3 H287945 4.803 1.366 9.971 0.3622 -0.3606 -1.2530 39016TIP3 OH287946 6.038 11.948 2.764 -0.0653 0.1819 -0.0725 39016TIP3 H187947 5.992 12.018 2.811 -0.7713 0.9467 -1.8220 39016TIP3 H287948 6.009 11.957 2.673 2.3653 -0.2621 -0.9805 39017TIP3 OH287949 8.604 5.111 15.366 -0.6975 0.3711 -0.6694 39017TIP3 H187950 8.595 5.177 15.435 -0.9990 0.4649 -0.7974 39017TIP3 H287951 8.682 5.061 15.390 -0.3352 0.9210 -0.7006 39018TIP3 OH287952 1.391 10.802 2.257 -0.7006 0.0637 0.5189 39018TIP3 H187953 1.343 10.720 2.270 -0.6758 -0.1816 -0.7905 39018TIP3 H287954 1.326 10.861 2.218 -0.2579 0.0820 -0.2215 39019TIP3 OH287955 3.371 3.232 12.475 -0.2534 0.2013 0.0393 39019TIP3 H187956 3.386 3.325 12.491 1.5663 -0.4659 3.3006 39019TIP3 H287957 3.422 3.188 12.543 0.2517 -3.2787 -2.3321 39020TIP3 OH287958 4.505 4.387 13.086 0.1107 -0.1663 -0.0207 39020TIP3 H187959 4.573 4.320 13.091 -1.1389 -1.3853 1.9294 39020TIP3 H287960 4.518 4.441 13.164 -1.1888 -0.4840 0.4422 39021TIP3 OH287961 1.898 8.951 14.797 0.0327 -0.6300 0.1339 39021TIP3 H187962 1.832 8.984 14.735 0.5002 0.0407 -0.0131 39021TIP3 H287963 1.856 8.875 14.837 0.5085 -2.4422 -2.5522 39022TIP3 OH287964 9.022 11.285 12.369 0.0598 0.0753 -0.2761 39022TIP3 H187965 8.974 11.204 12.384 -0.5134 0.6369 1.0804 39022TIP3 H287966 8.992 11.315 12.282 0.8197 -1.4952 -1.1195 39023TIP3 OH287967 12.036 7.971 1.812 0.4250 -0.0770 0.5088 39023TIP3 H187968 11.945 7.988 1.788 0.0498 1.2862 2.6545 39023TIP3 H287969 12.060 7.893 1.761 -2.0002 -0.6012 0.0601 39024TIP3 OH287970 0.910 10.825 10.124 -0.0617 0.7156 0.2474 39024TIP3 H187971 0.978 10.805 10.189 -1.2432 -0.3412 1.2069 39024TIP3 H287972 0.946 10.792 10.042 1.8320 2.8527 0.1260 39025TIP3 OH287973 2.825 2.128 2.358 -0.0769 0.2541 -0.0089 39025TIP3 H187974 2.886 2.093 2.293 -1.9287 0.3031 -1.8845 39025TIP3 H287975 2.808 2.054 2.417 0.9239 -0.0699 -0.1070 39026TIP3 OH287976 8.995 0.316 9.276 0.5186 -0.1743 -0.0217 39026TIP3 H187977 9.054 0.263 9.222 0.3222 0.5001 -0.9165 39026TIP3 H287978 8.912 0.317 9.229 0.1551 -0.0818 0.6026 39027TIP3 OH287979 4.413 0.907 9.319 -0.4065 0.0635 0.2121 39027TIP3 H187980 4.472 0.863 9.380 -1.9095 -1.1868 0.8224 39027TIP3 H287981 4.331 0.916 9.367 -0.7582 1.7316 -0.6243 39028TIP3 OH287982 5.218 7.921 12.494 -0.1461 0.6072 -0.4779 39028TIP3 H187983 5.283 7.879 12.438 -0.3065 1.1157 -1.0541 39028TIP3 H287984 5.257 8.005 12.517 0.5738 -0.1971 1.4331 39029TIP3 OH287985 6.778 3.856 1.468 -0.3148 0.2608 0.2192 39029TIP3 H187986 6.684 3.849 1.451 -0.4373 4.4311 -2.3822 39029TIP3 H287987 6.819 3.817 1.391 -0.0838 0.8961 0.0082 39030TIP3 OH287988 10.647 11.109 5.063 0.0752 0.4514 0.8352 39030TIP3 H187989 10.560 11.080 5.091 -0.6303 1.5077 -0.1587 39030TIP3 H287990 10.698 11.111 5.144 -1.3453 1.5297 1.7727 39031TIP3 OH287991 11.900 8.719 10.948 0.9838 -0.1245 -0.9373 39031TIP3 H187992 11.823 8.671 10.977 0.5583 -1.3294 -3.7527 39031TIP3 H287993 11.881 8.810 10.970 -1.5383 -0.3026 -2.0554 39032TIP3 OH287994 10.859 7.709 10.404 -0.3636 -0.0863 0.4967 39032TIP3 H187995 10.876 7.765 10.328 1.3533 -0.5946 0.4622 39032TIP3 H287996 10.863 7.769 10.479 0.6648 -0.0013 0.3909 39033TIP3 OH287997 9.451 11.301 12.325 0.4958 0.5284 0.2825 39033TIP3 H187998 9.488 11.332 12.242 -2.2841 1.4733 -0.7263 39033TIP3 H287999 9.479 11.367 12.389 2.0171 0.2146 -0.0069 39034TIP3 OH288000 2.643 5.381 15.016 -0.1068 0.1247 0.0335 39034TIP3 H188001 2.672 5.306 15.069 -0.4295 -0.3457 -0.4470 39034TIP3 H288002 2.548 5.368 15.006 -0.2949 1.0085 0.5858 39035TIP3 OH288003 0.093 11.635 10.169 0.6729 -0.3625 -0.1096 39035TIP3 H188004 0.036 11.580 10.223 -0.0955 -0.6750 -1.1961 39035TIP3 H288005 0.155 11.673 10.230 -1.8937 1.5608 1.5193 39036TIP3 OH288006 7.605 1.034 2.180 -0.0823 0.1373 -0.2213 39036TIP3 H188007 7.587 1.082 2.099 1.7353 0.7724 -0.2919 39036TIP3 H288008 7.572 0.946 2.163 -0.7774 0.5698 -1.2170 39037TIP3 OH288009 10.634 11.353 2.258 -0.1686 -0.5873 0.3965 39037TIP3 H188010 10.558 11.377 2.311 0.5202 -0.4570 1.3546 39037TIP3 H288011 10.661 11.268 2.293 -0.3096 -0.9722 -0.4257 39038TIP3 OH288012 1.958 0.991 13.224 0.3058 -0.2642 -0.2003 39038TIP3 H188013 1.932 0.920 13.165 -0.0883 1.3865 -2.1372 39038TIP3 H288014 1.875 1.023 13.261 -0.0366 1.5956 -2.3301 39039TIP3 OH288015 1.010 10.860 1.043 0.0945 -0.5684 0.2197 39039TIP3 H188016 1.097 10.891 1.019 -0.4685 -1.2505 -3.1577 39039TIP3 H288017 1.020 10.765 1.052 0.1003 -0.4310 2.2213 39040TIP3 OH288018 9.538 2.249 12.889 0.0939 -0.5710 -0.3793 39040TIP3 H188019 9.561 2.268 12.979 1.1073 -0.6192 -0.6201 39040TIP3 H288020 9.581 2.166 12.869 0.2046 -0.3719 -1.0175 39041TIP3 OH288021 3.840 7.821 12.967 -0.7544 0.0767 -0.1369 39041TIP3 H188022 3.751 7.812 12.934 -0.4453 0.0159 -0.9749 39041TIP3 H288023 3.833 7.800 13.060 -1.4981 -0.5995 -0.3335 39042TIP3 OH288024 0.374 3.881 0.444 -0.4690 0.8164 0.3123 39042TIP3 H188025 0.358 3.806 0.386 -0.5202 0.0804 1.2590 39042TIP3 H288026 0.470 3.887 0.449 -0.4353 -0.3597 1.6800 39043TIP3 OH288027 6.014 2.370 12.610 -0.3627 -0.3595 0.1924 39043TIP3 H188028 6.012 2.452 12.659 -0.5603 -1.1306 1.5319 39043TIP3 H288029 6.057 2.392 12.528 -3.1507 1.7810 -0.8313 39044TIP3 OH288030 6.174 0.715 3.187 -0.1661 0.3376 -0.0864 39044TIP3 H188031 6.113 0.659 3.235 0.5508 0.5045 1.0623 39044TIP3 H288032 6.128 0.798 3.177 0.0887 0.6857 1.3682 39045TIP3 OH288033 8.037 3.588 2.917 -0.4481 0.7031 -0.1607 39045TIP3 H188034 7.972 3.527 2.951 -1.8015 2.4312 0.4485 39045TIP3 H288035 8.121 3.553 2.949 -1.0454 -1.3819 -0.7107 39046TIP3 OH288036 6.672 1.977 11.430 0.2219 -0.2967 -0.4299 39046TIP3 H188037 6.590 1.961 11.385 -0.0602 -4.0884 1.0330 39046TIP3 H288038 6.737 1.989 11.361 -0.9425 -1.2316 -1.7202 39047TIP3 OH288039 4.873 10.726 12.778 0.4815 0.5309 -0.1383 39047TIP3 H188040 4.809 10.656 12.788 -0.3261 1.3033 0.2445 39047TIP3 H288041 4.947 10.685 12.734 0.9848 -1.1274 2.0879 39048TIP3 OH288042 4.322 2.258 5.062 -0.0462 -0.0611 -0.4300 39048TIP3 H188043 4.396 2.213 5.104 -0.1611 0.3269 0.1997 39048TIP3 H288044 4.319 2.221 4.974 1.2743 0.3505 -0.6670 39049TIP3 OH288045 10.083 7.571 0.050 0.8789 0.0319 0.1740 39049TIP3 H188046 10.043 7.649 0.088 -2.2202 -1.2782 -0.1038 39049TIP3 H288047 10.113 7.600 15.424 -0.9436 0.8097 -0.2520 39050TIP3 OH288048 6.475 7.959 3.035 -0.1296 -0.1808 0.2956 39050TIP3 H188049 6.380 7.966 3.046 -0.3549 -1.3467 -0.7058 39050TIP3 H288050 6.499 7.881 3.085 0.5866 1.0367 1.9413 39051TIP3 OH288051 1.667 2.745 10.494 -0.0263 -0.3559 -0.0787 39051TIP3 H188052 1.611 2.783 10.427 1.0440 0.4027 -0.5567 39051TIP3 H288053 1.605 2.702 10.554 -1.0497 -0.3761 -1.0986 39052TIP3 OH288054 7.596 3.448 13.730 -0.1954 -0.2261 -0.1626 39052TIP3 H188055 7.614 3.492 13.646 0.2664 -0.1209 -0.0113 39052TIP3 H288056 7.639 3.503 13.795 -0.6720 -0.2361 0.1611 39053TIP3 OH288057 5.575 11.520 13.298 -0.1567 0.4194 0.2864 39053TIP3 H188058 5.583 11.562 13.383 0.1108 0.8163 0.0692 39053TIP3 H288059 5.665 11.513 13.266 -0.3658 1.8570 -0.7240 39054TIP3 OH288060 11.143 1.880 12.766 -0.0649 0.0263 0.1778 39054TIP3 H188061 11.163 1.786 12.770 3.1736 0.5961 -0.2724 39054TIP3 H288062 11.073 1.892 12.831 0.3529 -2.4888 1.2102 39055TIP3 OH288063 8.896 0.143 11.695 0.2982 0.0470 0.1920 39055TIP3 H188064 8.926 0.179 11.612 -0.0582 0.8421 0.3960 39055TIP3 H288065 8.947 0.188 11.762 -0.6641 0.7446 0.4901 39056TIP3 OH288066 10.127 8.644 5.394 -0.1869 -0.3619 0.2644 39056TIP3 H188067 10.069 8.610 5.462 0.0202 1.4673 1.4188 39056TIP3 H288068 10.067 8.674 5.325 -0.4059 -2.0714 -0.3363 39057TIP3 OH288069 0.171 8.279 13.309 0.0083 0.3056 -0.7600 39057TIP3 H188070 0.161 8.235 13.393 1.8544 -2.8151 -1.9814 39057TIP3 H288071 0.083 8.307 13.285 -0.7269 0.2705 1.6490 39058TIP3 OH288072 6.037 7.815 12.221 0.4428 0.8071 -0.2718 39058TIP3 H188073 6.032 7.728 12.182 -0.9884 1.1411 -0.9085 39058TIP3 H288074 6.130 7.836 12.223 0.7775 -0.5847 -0.4269 39059TIP3 OH288075 5.155 8.733 9.443 0.3014 -0.2193 -0.4642 39059TIP3 H188076 5.065 8.702 9.430 0.5727 -1.5190 0.5202 39059TIP3 H288077 5.148 8.805 9.505 0.1270 -2.0296 1.7393 39060TIP3 OH288078 8.874 1.645 2.600 -0.7235 0.1247 0.0560 39060TIP3 H188079 8.907 1.601 2.522 0.5674 2.6668 -0.9774 39060TIP3 H288080 8.881 1.580 2.670 1.5916 -1.1208 -1.2308 39061TIP3 OH288081 6.216 3.671 10.723 0.4584 -0.1385 0.0330 39061TIP3 H188082 6.175 3.747 10.681 -1.2026 -0.5636 0.7777 39061TIP3 H288083 6.248 3.618 10.651 2.1009 1.4632 -0.4949 39062TIP3 OH288084 10.425 7.211 3.900 -0.7069 -0.1379 -0.0543 39062TIP3 H188085 10.440 7.287 3.955 -0.3822 0.9218 -1.5498 39062TIP3 H288086 10.330 7.201 3.898 -0.7938 0.6767 -0.4127 39063TIP3 OH288087 1.110 8.999 5.381 0.3481 -0.4369 0.2510 39063TIP3 H188088 1.196 9.039 5.374 0.5379 -0.8372 0.2957 39063TIP3 H288089 1.102 8.975 5.473 0.5226 -1.1384 0.0872 39064TIP3 OH288090 1.000 7.529 6.299 -0.3292 0.0487 -0.2867 39064TIP3 H188091 1.010 7.464 6.368 -1.0724 -1.0849 -1.2152 39064TIP3 H288092 0.957 7.603 6.341 -1.5277 -0.9586 0.2908 39065TIP3 OH288093 7.116 4.060 4.132 0.2768 -0.1112 0.1265 39065TIP3 H188094 7.080 4.064 4.043 -0.1592 0.7906 0.3214 39065TIP3 H288095 7.209 4.077 4.120 0.2625 -0.2323 -0.1824 39066TIP3 OH288096 2.957 4.366 12.652 0.5180 -0.1932 0.3182 39066TIP3 H188097 2.874 4.333 12.687 0.3770 0.8144 0.9609 39066TIP3 H288098 2.982 4.437 12.710 1.1550 0.4104 -0.6531 39067TIP3 OH288099 2.583 4.677 12.778 -0.0663 0.1396 -0.6319 39067TIP3 H188100 2.551 4.760 12.743 2.0770 1.2955 -0.0181 39067TIP3 H288101 2.678 4.688 12.783 0.1145 -1.6683 1.2075 39068TIP3 OH288102 5.843 9.893 14.342 0.2567 -0.1324 0.0775 39068TIP3 H188103 5.933 9.896 14.311 0.4232 1.2648 0.6285 39068TIP3 H288104 5.834 9.969 14.399 -1.9019 1.1064 -1.7091 39069TIP3 OH288105 3.937 5.469 14.924 -0.1132 0.8386 -0.3750 39069TIP3 H188106 3.993 5.455 15.000 -0.2590 2.1597 0.0105 39069TIP3 H288107 3.870 5.402 14.931 -0.0143 0.8222 0.5728 39070TIP3 OH288108 9.598 10.949 5.201 -0.1475 -0.4679 -0.2040 39070TIP3 H188109 9.640 10.958 5.116 0.9292 0.1489 0.3706 39070TIP3 H288110 9.622 11.028 5.249 -0.4348 -0.9592 0.7945 39071TIP3 OH288111 1.879 1.471 2.829 0.6319 -0.0794 -0.0789 39071TIP3 H188112 1.937 1.402 2.798 1.1807 0.1856 0.3324 39071TIP3 H288113 1.923 1.506 2.906 1.0342 1.6093 -1.0295 39072TIP3 OH288114 11.129 0.515 14.600 -0.4325 -0.1346 -0.2706 39072TIP3 H188115 11.087 0.570 14.666 -0.0529 1.2002 -1.1144 39072TIP3 H288116 11.213 0.490 14.639 -0.3150 0.4475 -0.1457 39073TIP3 OH288117 1.214 4.748 4.070 -0.3356 -0.3625 0.9836 39073TIP3 H188118 1.251 4.714 3.989 0.3087 -0.3932 1.2780 39073TIP3 H288119 1.212 4.672 4.129 -0.7333 -0.3267 1.0173 39074TIP3 OH288120 6.529 1.765 14.068 0.4024 0.0492 0.6649 39074TIP3 H188121 6.573 1.792 13.987 -0.0376 0.7372 0.6467 39074TIP3 H288122 6.590 1.704 14.109 -0.2582 -1.9817 -1.1971 39075TIP3 OH288123 2.840 9.017 1.048 0.0120 0.2592 0.6699 39075TIP3 H188124 2.806 9.056 0.968 2.8155 -2.0136 -1.8695 39075TIP3 H288125 2.836 9.087 1.113 -1.8294 2.3957 -1.5808 39076TIP3 OH288126 7.632 8.109 11.023 -0.3075 0.2772 0.5499 39076TIP3 H188127 7.691 8.051 11.071 -0.1430 0.2448 0.3107 39076TIP3 H288128 7.601 8.171 11.088 0.4551 0.6614 0.5501 39077TIP3 OH288129 9.138 0.295 4.008 0.2168 0.0927 -0.3137 39077TIP3 H188130 9.227 0.325 3.991 0.0027 2.3402 1.8504 39077TIP3 H288131 9.086 0.333 3.938 0.5964 1.2240 -0.0072 39078TIP3 OH288132 10.895 0.726 1.826 0.3722 0.5037 0.3970 39078TIP3 H188133 10.885 0.813 1.865 0.9026 -0.2015 2.1764 39078TIP3 H288134 10.894 0.742 1.731 -0.9199 2.2816 0.6602 39079TIP3 OH288135 11.958 9.865 13.358 -0.0365 0.2128 0.1976 39079TIP3 H188136 11.959 9.827 13.445 -1.0385 -0.2638 0.0183 39079TIP3 H288137 11.950 9.960 13.373 -0.5276 0.1044 0.6166 39080TIP3 OH288138 8.186 9.546 9.918 -0.5595 -0.2887 -0.1358 39080TIP3 H188139 8.188 9.570 9.826 -0.1277 1.9500 0.3953 39080TIP3 H288140 8.270 9.504 9.935 0.2143 1.1069 -0.3602 39081TIP3 OH288141 9.007 10.886 13.725 0.5435 -0.0376 -0.5197 39081TIP3 H188142 9.059 10.943 13.782 -1.8183 2.5040 -0.7072 39081TIP3 H288143 8.976 10.943 13.656 -2.5076 -1.3525 -0.3831 39082TIP3 OH288144 8.067 1.904 3.593 -0.6414 -0.6013 0.0355 39082TIP3 H188145 8.047 1.812 3.612 -0.7780 -0.4045 0.8776 39082TIP3 H288146 8.157 1.915 3.623 -1.1310 -0.0747 1.3439 39083TIP3 OH288147 11.704 12.037 11.085 -0.1724 -0.3415 -0.0583 39083TIP3 H188148 11.740 12.026 10.997 -0.8649 -0.3186 -0.3485 39083TIP3 H288149 11.697 0.008 11.095 0.3387 -0.3267 0.2053 39084TIP3 OH288150 12.066 10.752 0.214 0.4864 0.1341 0.4030 39084TIP3 H188151 12.069 10.847 0.207 1.0414 0.0401 -1.1900 39084TIP3 H288152 11.985 10.734 0.261 0.7132 1.3983 1.3387 39085TIP3 OH288153 6.449 9.898 11.995 0.2235 0.0759 -0.3179 39085TIP3 H188154 6.379 9.837 11.971 2.2321 -1.8035 -1.8545 39085TIP3 H288155 6.457 9.957 11.919 -0.5308 1.1424 0.4120 39086TIP3 OH288156 2.401 5.774 11.808 -0.4104 0.0032 0.3247 39086TIP3 H188157 2.404 5.685 11.843 1.6450 0.7032 2.1389 39086TIP3 H288158 2.310 5.801 11.819 -1.0546 -1.7895 -0.1457 39087TIP3 OH288159 5.961 10.594 3.507 0.1895 0.2289 -0.4971 39087TIP3 H188160 5.971 10.551 3.422 -0.9749 0.4518 -0.7631 39087TIP3 H288161 6.038 10.566 3.557 0.5130 -0.4923 -1.3660 39088TIP3 OH288162 10.866 1.380 2.985 -0.5966 0.1126 0.6932 39088TIP3 H188163 10.831 1.349 3.068 -0.1074 0.7821 1.1622 39088TIP3 H288164 10.886 1.301 2.935 -1.5046 -0.2895 0.9493 39089TIP3 OH288165 10.960 11.481 5.292 0.6895 0.3960 -0.3805 39089TIP3 H188166 10.950 11.562 5.242 0.4686 -0.0248 -1.0421 39089TIP3 H288167 10.941 11.412 5.228 0.3884 -0.1584 0.2961 39090TIP3 OH288168 10.298 10.993 0.472 0.1044 -0.5788 -0.1804 39090TIP3 H188169 10.325 10.994 0.564 -1.7878 -0.1154 0.4198 39090TIP3 H288170 10.375 11.022 0.424 0.6828 0.6681 1.3992 39091TIP3 OH288171 0.074 8.315 2.468 0.0591 0.1138 -0.4741 39091TIP3 H188172 0.041 8.403 2.449 1.5131 0.4324 -1.7109 39091TIP3 H288173 0.062 8.267 2.386 0.5709 -0.4267 -0.2337 39092TIP3 OH288174 9.452 9.341 5.522 -0.4729 0.2556 -0.0067 39092TIP3 H188175 9.439 9.262 5.576 1.2549 0.6422 1.0521 39092TIP3 H288176 9.391 9.330 5.449 -1.1428 -1.4706 0.7485 39093TIP3 OH288177 8.245 5.815 14.122 -0.5900 0.4739 0.1032 39093TIP3 H188178 8.321 5.871 14.137 -0.6188 0.9885 -1.4436 39093TIP3 H288179 8.203 5.808 14.208 -0.0105 1.9864 0.5474 39094TIP3 OH288180 6.729 1.734 9.933 0.0056 -0.1215 -0.4027 39094TIP3 H188181 6.763 1.820 9.957 -0.2947 -0.2582 0.5518 39094TIP3 H288182 6.770 1.715 9.848 -0.2161 1.1070 -0.7938 39095TIP3 OH288183 3.916 8.239 1.078 -0.1803 0.1035 -0.3348 39095TIP3 H188184 3.979 8.267 1.145 -0.6203 1.8558 -0.5946 39095TIP3 H288185 3.954 8.270 0.996 -0.6296 -0.2051 -0.6564 39096TIP3 OH288186 8.842 2.104 9.404 0.0362 0.0873 -0.1885 39096TIP3 H188187 8.777 2.113 9.474 -0.2821 1.0969 -0.5914 39096TIP3 H288188 8.926 2.094 9.450 0.0708 2.4934 0.3912 39097TIP3 OH288189 7.896 5.302 14.596 -0.5789 0.0181 0.3720 39097TIP3 H188190 7.918 5.379 14.649 -2.2902 1.0552 -0.3369 39097TIP3 H288191 7.807 5.318 14.567 -0.1306 -1.0883 -1.8351 39098TIP3 OH288192 7.996 9.078 1.646 -0.0853 -0.0221 -0.1561 39098TIP3 H188193 7.938 9.025 1.701 -1.7846 -0.3701 -2.1333 39098TIP3 H288194 8.012 9.157 1.697 -2.1201 -0.0315 0.5953 39099TIP3 OH288195 9.500 8.453 1.562 0.1064 0.4952 -0.1190 39099TIP3 H188196 9.440 8.524 1.539 -1.9713 -0.7496 1.1275 39099TIP3 H288197 9.466 8.419 1.645 2.1131 -0.7867 0.2418 39100TIP3 OH288198 4.655 4.428 9.949 0.2146 -0.2265 -0.5872 39100TIP3 H188199 4.727 4.455 9.892 1.7637 -0.9613 0.9363 39100TIP3 H288200 4.633 4.340 9.919 0.6580 -0.3966 -0.4319 39101TIP3 OH288201 8.298 2.672 11.983 -0.1815 0.4729 -0.7916 39101TIP3 H188202 8.378 2.722 11.998 -0.4363 1.1598 -1.6371 39101TIP3 H288203 8.228 2.738 11.985 -1.0802 -0.3974 2.4523 39102TIP3 OH288204 11.564 2.276 15.458 -0.7960 0.1735 -0.3343 39102TIP3 H188205 11.558 2.361 0.041 -0.2733 -0.4745 1.0534 39102TIP3 H288206 11.658 2.260 15.449 -0.8931 -0.0712 -1.0018 39103TIP3 OH288207 7.086 7.817 13.023 -0.0255 0.1933 -0.4200 39103TIP3 H188208 7.056 7.789 13.110 -0.8464 1.0257 -0.4124 39103TIP3 H288209 7.119 7.737 12.982 -0.0841 -0.3060 0.4786 39104TIP3 OH288210 3.691 8.694 10.584 0.0313 0.3331 0.3303 39104TIP3 H188211 3.776 8.651 10.580 -0.2347 -0.2908 1.1218 39104TIP3 H288212 3.651 8.677 10.499 0.4386 0.0691 0.1903 39105TIP3 OH288213 8.908 10.615 1.692 -0.1986 -0.8460 0.3614 39105TIP3 H188214 8.957 10.533 1.684 -0.9210 -1.2693 0.1818 39105TIP3 H288215 8.967 10.673 1.740 1.3707 -0.5920 -1.7462 39106TIP3 OH288216 4.257 4.880 5.017 -0.2222 -0.4144 0.8058 39106TIP3 H188217 4.221 4.881 4.928 0.6589 0.6419 0.4428 39106TIP3 H288218 4.332 4.821 5.012 -2.0851 -3.0153 1.6812 39107TIP3 OH288219 1.250 6.314 5.083 -0.3782 0.1596 0.3381 39107TIP3 H188220 1.209 6.397 5.059 -0.1847 0.4499 0.9831 39107TIP3 H288221 1.223 6.253 5.014 0.3871 1.0184 -0.7496 39108TIP3 OH288222 9.277 0.390 3.228 0.0040 -0.6398 -0.3039 39108TIP3 H188223 9.354 0.417 3.178 -0.7359 -0.8017 -1.5717 39108TIP3 H288224 9.301 0.305 3.264 1.6498 0.7538 2.1664 39109TIP3 OH288225 5.390 6.616 0.592 0.0797 0.2265 0.1716 39109TIP3 H188226 5.391 6.522 0.609 -1.7677 0.2949 0.9125 39109TIP3 H288227 5.401 6.624 0.497 2.0494 -0.6118 0.2895 39110TIP3 OH288228 9.238 5.822 12.113 -0.1089 0.1213 0.1251 39110TIP3 H188229 9.326 5.805 12.078 -0.7242 -0.2336 -1.3117 39110TIP3 H288230 9.209 5.737 12.146 -0.3090 0.0186 -0.3186 39111TIP3 OH288231 10.330 6.959 13.223 -0.4960 -0.4146 -0.3880 39111TIP3 H188232 10.294 6.920 13.303 -0.8570 0.6738 -0.0155 39111TIP3 H288233 10.255 6.964 13.164 -0.1558 -1.5416 -0.9372 39112TIP3 OH288234 3.415 11.124 13.461 0.5708 -0.2990 -0.0286 39112TIP3 H188235 3.392 11.061 13.392 -1.1528 -1.2551 1.3324 39112TIP3 H288236 3.485 11.177 13.422 1.0820 -2.0959 -1.7665 39113TIP3 OH288237 2.640 10.334 10.522 -0.7206 1.0700 -0.0313 39113TIP3 H188238 2.615 10.335 10.429 0.1367 -1.2110 -0.3594 39113TIP3 H288239 2.608 10.417 10.556 -0.8625 2.0862 -2.4186 39114TIP3 OH288240 4.975 1.658 2.939 -0.2087 0.2537 -0.3429 39114TIP3 H188241 4.936 1.580 2.978 -3.2107 0.8436 -1.9036 39114TIP3 H288242 4.990 1.717 3.013 0.1953 -0.9955 0.5989 39115TIP3 OH288243 4.296 3.562 0.977 0.3507 -0.3319 -0.0814 39115TIP3 H188244 4.252 3.478 0.964 -1.7391 0.9500 -2.1704 39115TIP3 H288245 4.228 3.619 1.013 1.1600 0.9278 -0.4725 39116TIP3 OH288246 7.040 2.727 12.217 -0.1860 -0.2688 0.0259 39116TIP3 H188247 6.945 2.730 12.206 -0.1528 -1.9463 -1.1751 39116TIP3 H288248 7.053 2.669 12.293 -0.1238 -0.9283 -0.4780 39117TIP3 OH288249 0.916 2.800 5.065 0.3608 -0.0727 -0.6760 39117TIP3 H188250 0.920 2.724 5.123 0.0628 0.9534 0.7540 39117TIP3 H288251 0.836 2.847 5.092 -0.1211 0.1233 -2.3415 39118TIP3 OH288252 2.422 2.584 2.959 0.2064 -0.6408 0.1431 39118TIP3 H188253 2.417 2.568 2.865 -0.7114 -1.1178 0.2615 39118TIP3 H288254 2.353 2.529 2.997 0.2956 -0.1511 1.0541 39119TIP3 OH288255 9.516 1.107 9.885 -0.6126 -0.1932 1.1060 39119TIP3 H188256 9.440 1.050 9.885 -0.8076 0.0038 -0.5394 39119TIP3 H288257 9.491 1.180 9.829 0.7992 -0.1693 0.4531 39120TIP3 OH288258 5.015 1.009 13.229 -0.5330 -0.1872 0.3047 39120TIP3 H188259 4.954 1.058 13.283 -1.3838 -0.9386 0.0655 39120TIP3 H288260 4.968 0.996 13.146 0.7723 1.0338 -0.6880 39121TIP3 OH288261 5.475 10.125 9.241 0.0347 0.6093 0.4961 39121TIP3 H188262 5.453 10.060 9.308 0.2867 -0.8316 -0.7461 39121TIP3 H288263 5.563 10.101 9.213 -0.2664 0.8413 -0.7035 39122TIP3 OH288264 7.647 5.018 1.810 -0.2545 0.0443 -0.0105 39122TIP3 H188265 7.565 5.024 1.760 -1.0610 -0.5285 1.1875 39122TIP3 H288266 7.621 4.975 1.892 1.5630 -1.7167 -0.2913 39123TIP3 OH288267 10.284 11.566 4.975 0.7460 0.2433 0.1441 39123TIP3 H188268 10.224 11.615 4.919 1.2838 0.1907 -0.4892 39123TIP3 H288269 10.236 11.554 5.057 -0.4063 -0.4300 -0.5876 39124TIP3 OH288270 0.163 7.617 10.030 0.4590 -0.1531 -0.0920 39124TIP3 H188271 0.087 7.671 10.055 -0.7758 -2.6565 2.1462 39124TIP3 H288272 0.140 7.583 9.944 0.1873 0.9873 -0.4956 39125TIP3 OH288273 4.698 1.606 5.059 -0.3320 0.2786 -0.1409 39125TIP3 H188274 4.719 1.620 5.151 -0.8494 0.1502 0.0009 39125TIP3 H288275 4.769 1.648 5.011 0.3941 -0.3767 0.3245 39126TIP3 OH288276 11.003 9.162 4.330 0.4040 -0.1314 -0.0353 39126TIP3 H188277 11.043 9.247 4.310 0.1124 0.3698 1.4401 39126TIP3 H288278 10.909 9.176 4.316 0.5156 -0.7654 -1.6117 39127TIP3 OH288279 11.219 11.028 5.309 0.4247 -0.3066 0.4928 39127TIP3 H188280 11.215 11.058 5.400 1.2714 -0.0748 0.4542 39127TIP3 H288281 11.174 11.097 5.260 -2.8232 -1.8407 1.0361 39128TIP3 OH288282 2.400 6.575 0.336 -0.6298 0.1637 -0.0186 39128TIP3 H188283 2.314 6.565 0.378 -0.8384 1.6576 -0.0250 39128TIP3 H288284 2.454 6.618 0.403 -0.7091 1.7504 -0.9316 39129TIP3 OH288285 11.466 11.032 15.007 -0.4048 0.5843 0.3128 39129TIP3 H188286 11.491 11.058 15.096 1.6676 0.5092 -0.1982 39129TIP3 H288287 11.452 10.937 15.013 0.9498 0.3638 0.3439 39130TIP3 OH288288 2.007 4.815 12.188 -0.5074 0.1787 -0.0934 39130TIP3 H188289 2.047 4.769 12.115 2.9910 1.0486 1.0654 39130TIP3 H288290 2.038 4.769 12.266 -2.2454 0.6463 0.9376 39131TIP3 OH288291 1.250 0.213 6.444 0.0215 0.0332 0.1886 39131TIP3 H188292 1.329 0.204 6.497 -0.3469 1.8871 1.1406 39131TIP3 H288293 1.204 0.129 6.456 0.5588 -0.0734 1.8176 39132TIP3 OH288294 5.482 9.709 2.911 -0.6682 0.0308 0.1923 39132TIP3 H188295 5.468 9.791 2.958 -0.0326 0.7052 -0.7474 39132TIP3 H288296 5.563 9.723 2.862 0.2797 -1.7154 1.1617 39133TIP3 OH288297 11.167 6.536 12.565 0.1002 0.4771 0.2263 39133TIP3 H188298 11.094 6.480 12.537 0.3848 -0.2952 0.9612 39133TIP3 H288299 11.245 6.496 12.527 0.0537 2.0830 -1.7094 39134TIP3 OH288300 10.127 0.264 15.322 0.0043 0.0981 0.3736 39134TIP3 H188301 10.067 0.328 15.360 -2.0075 -1.7752 0.5812 39134TIP3 H288302 10.069 0.200 15.278 1.8892 -1.4773 0.0275 39135TIP3 OH288303 1.414 0.960 14.686 0.1845 0.4794 0.0109 39135TIP3 H188304 1.402 0.865 14.685 0.9688 0.3131 1.9574 39135TIP3 H288305 1.329 0.994 14.714 0.9027 0.0371 3.0515 39136TIP3 OH288306 5.513 1.306 3.586 -0.2696 -0.1232 0.1921 39136TIP3 H188307 5.558 1.353 3.656 0.1729 -0.0558 -0.1354 39136TIP3 H288308 5.570 1.316 3.510 -0.0793 -1.3322 0.1548 39137TIP3 OH288309 4.757 10.284 14.622 -0.2741 -0.1757 0.1702 39137TIP3 H188310 4.804 10.286 14.539 -0.8655 0.2405 -0.1635 39137TIP3 H288311 4.816 10.328 14.684 -0.3748 0.6828 -0.3266 39138TIP3 OH288312 10.062 7.773 0.726 -0.3832 0.2429 -0.0799 39138TIP3 H188313 10.058 7.685 0.763 1.9429 -1.4166 -3.2577 39138TIP3 H288314 10.108 7.825 0.791 0.6122 -1.6121 0.7594 39139TIP3 OH288315 10.915 2.318 11.977 -0.7581 0.2012 0.3467 39139TIP3 H188316 10.879 2.392 12.027 1.5341 1.4516 0.3202 39139TIP3 H288317 10.999 2.300 12.020 -0.0433 -0.5813 -1.3113 39140TIP3 OH288318 11.053 10.281 4.956 -0.7003 0.4122 -0.2757 39140TIP3 H188319 10.975 10.226 4.950 -0.3877 0.1180 -2.0531 39140TIP3 H288320 11.032 10.359 4.905 -0.5826 1.3121 0.9835 39141TIP3 OH288321 6.431 5.609 12.622 0.1531 -0.4315 0.0758 39141TIP3 H188322 6.461 5.594 12.711 -0.3819 3.0226 0.9729 39141TIP3 H288323 6.338 5.584 12.623 0.1546 -0.4172 0.4693 39142TIP3 OH288324 10.227 2.458 1.786 -0.1261 -0.0051 -0.0667 39142TIP3 H188325 10.159 2.492 1.846 1.0578 0.2029 1.2089 39142TIP3 H288326 10.274 2.536 1.757 -0.0109 -0.2054 -0.4198 39143TIP3 OH288327 9.697 9.356 13.859 -0.0793 -0.0765 -0.3396 39143TIP3 H188328 9.733 9.288 13.917 2.1065 -0.6666 -2.2271 39143TIP3 H288329 9.625 9.313 13.814 -0.3634 -0.3148 0.3275 39144TIP3 OH288330 1.045 2.545 5.186 -0.6630 0.0798 -0.2539 39144TIP3 H188331 0.997 2.577 5.262 0.0426 1.7295 -0.4520 39144TIP3 H288332 1.134 2.527 5.218 -0.4210 0.5699 -0.6277 39145TIP3 OH288333 6.286 7.186 13.764 0.3703 -0.0423 0.2003 39145TIP3 H188334 6.257 7.206 13.853 0.0009 -3.0107 0.8462 39145TIP3 H288335 6.207 7.195 13.711 0.1145 -0.2082 0.5447 39146TIP3 OH288336 6.602 0.554 2.742 0.4263 -0.1502 0.2371 39146TIP3 H188337 6.601 0.464 2.774 -1.3215 0.3973 1.9286 39146TIP3 H288338 6.694 0.581 2.748 0.8947 -1.6736 0.1310 39147TIP3 OH288339 0.352 6.717 14.104 -0.7492 -0.1587 -0.5516 39147TIP3 H188340 0.356 6.677 14.191 -0.3248 1.2962 0.1269 39147TIP3 H288341 0.302 6.797 14.116 0.2572 0.6279 -1.4168 39148TIP3 OH288342 11.358 9.814 13.705 -0.1532 0.1915 -0.6255 39148TIP3 H188343 11.310 9.896 13.718 -1.6213 -0.8597 1.0274 39148TIP3 H288344 11.372 9.780 13.794 -0.7927 -2.0083 -1.3104 39149TIP3 OH288345 5.276 5.430 11.685 -0.7230 0.3126 -0.1094 39149TIP3 H188346 5.359 5.456 11.645 -0.9543 0.8926 -0.2171 39149TIP3 H288347 5.222 5.399 11.612 -1.2020 1.5209 -0.2937 39150TIP3 OH288348 8.488 10.570 10.736 0.5886 -0.5003 0.0289 39150TIP3 H188349 8.465 10.510 10.807 0.9035 -0.4672 0.1597 39150TIP3 H288350 8.443 10.651 10.758 1.7805 -0.0511 0.9306 39151TIP3 OH288351 7.817 2.588 4.410 0.3863 -0.1270 0.2533 39151TIP3 H188352 7.740 2.624 4.366 0.4209 -1.6042 -1.0780 39151TIP3 H288353 7.814 2.495 4.392 1.5640 -0.4781 1.6586 39152TIP3 OH288354 6.507 8.973 0.048 -0.0724 0.2888 0.0139 39152TIP3 H188355 6.435 8.961 0.110 -0.0201 3.0205 0.6789 39152TIP3 H288356 6.479 8.924 15.431 -1.0458 -1.5183 1.4304 39153TIP3 OH288357 3.795 10.653 1.762 -0.1484 -0.4610 0.9081 39153TIP3 H188358 3.888 10.671 1.744 -0.6435 0.8049 -0.5895 39153TIP3 H288359 3.783 10.679 1.853 0.5399 1.2408 0.5474 39154TIP3 OH288360 1.778 7.977 11.731 0.1539 -0.2779 0.3622 39154TIP3 H188361 1.718 7.937 11.795 0.7393 -2.5821 -0.4155 39154TIP3 H288362 1.731 7.971 11.648 1.6915 -3.0236 -0.4417 39155TIP3 OH288363 10.308 6.457 4.802 0.4652 -0.3797 0.1511 39155TIP3 H188364 10.298 6.445 4.707 0.4710 1.3621 -0.0863 39155TIP3 H288365 10.355 6.378 4.830 -0.2571 -1.3279 -1.1440 39156TIP3 OH288366 12.087 0.946 11.927 -0.8284 0.0526 -0.2392 39156TIP3 H188367 0.044 0.996 11.940 -1.8682 1.8882 -0.6214 39156TIP3 H288368 12.063 0.962 11.836 -1.5208 -0.6773 -0.1977 39157TIP3 OH288369 1.856 8.679 1.853 -0.7645 -0.7206 0.1841 39157TIP3 H188370 1.949 8.673 1.873 0.0017 0.5175 -2.5087 39157TIP3 H288371 1.844 8.769 1.823 -2.8584 -0.8505 0.4782 39158TIP3 OH288372 1.152 11.178 14.794 0.4205 -0.6766 0.1874 39158TIP3 H188373 1.227 11.209 14.845 -0.2889 -0.2926 1.0449 39158TIP3 H288374 1.163 11.217 14.708 1.8887 -1.7013 -0.1163 39159TIP3 OH288375 2.863 0.022 5.197 -0.5871 0.7835 -0.1050 39159TIP3 H188376 2.906 0.103 5.221 -2.0493 1.9873 -1.3742 39159TIP3 H288377 2.871 0.016 5.102 1.7373 -1.9340 0.1129 39160TIP3 OH288378 10.980 11.767 10.180 0.6285 0.0415 -0.5954 39160TIP3 H188379 10.885 11.781 10.171 0.6623 -0.4572 -2.0828 39160TIP3 H288380 10.988 11.699 10.246 -0.0600 -0.0116 -0.5539 39161TIP3 OH288381 8.554 9.036 3.959 -0.1447 0.6110 -0.1376 39161TIP3 H188382 8.550 9.127 3.988 -1.3256 0.3098 0.7269 39161TIP3 H288383 8.523 8.986 4.034 1.0153 -0.5584 -0.4050 39162TIP3 OH288384 2.606 6.397 1.249 0.0696 0.0442 0.1328 39162TIP3 H188385 2.654 6.459 1.303 0.1162 0.5443 -0.4676 39162TIP3 H288386 2.642 6.408 1.161 1.4302 -2.2056 0.3357 39163TIP3 OH288387 4.309 4.042 10.307 0.0977 0.5185 0.5768 39163TIP3 H188388 4.264 4.095 10.372 -0.5478 0.4665 0.1734 39163TIP3 H288389 4.260 4.055 10.226 0.2729 -0.2445 0.3394 39164TIP3 OH288390 10.771 0.990 1.445 -0.4204 -0.5330 -0.0408 39164TIP3 H188391 10.760 1.085 1.450 -1.6492 -0.6512 -0.0877 39164TIP3 H288392 10.683 0.955 1.461 0.1533 -1.6960 0.7077 39165TIP3 OH288393 6.048 11.290 2.549 -0.4153 -0.6484 -0.2865 39165TIP3 H188394 6.007 11.330 2.472 -1.4747 -0.3726 0.4024 39165TIP3 H288395 6.141 11.293 2.530 -0.3675 2.5633 -0.0988 39166TIP3 OH288396 11.778 11.201 10.101 -0.0329 -0.7774 -0.0054 39166TIP3 H188397 11.847 11.177 10.164 -0.3478 1.4136 1.2740 39166TIP3 H288398 11.706 11.234 10.155 -0.1693 1.5714 -1.4578 39167TIP3 OH288399 11.794 2.948 12.812 0.0265 0.4292 -0.4936 39167TIP3 H188400 11.746 2.988 12.739 -1.8054 -0.3959 0.1861 39167TIP3 H288401 11.770 2.856 12.808 -3.0290 0.8095 3.1112 39168TIP3 OH288402 1.967 1.972 14.567 -0.0974 -0.5602 0.1645 39168TIP3 H188403 1.923 2.057 14.564 0.2393 -0.3785 0.3412 39168TIP3 H288404 2.043 1.986 14.624 -0.6772 -1.2821 1.1429 39169TIP3 OH288405 7.901 4.543 9.913 0.3969 -0.0462 -0.2514 39169TIP3 H188406 7.920 4.489 9.836 0.7904 1.3571 -1.1740 39169TIP3 H288407 7.969 4.520 9.976 1.1227 0.0360 -0.9860 39170TIP3 OH288408 9.602 4.510 0.489 0.1865 -0.1660 1.0518 39170TIP3 H188409 9.665 4.557 0.433 -0.4899 -1.8480 -1.2668 39170TIP3 H288410 9.657 4.465 0.553 1.0842 0.9378 1.1037 39171TIP3 OH288411 4.292 10.661 0.852 0.4156 -0.5536 -0.1687 39171TIP3 H188412 4.351 10.587 0.842 -0.2569 -1.1692 0.2989 39171TIP3 H288413 4.345 10.737 0.830 1.5467 -1.0288 0.8127 39172TIP3 OH288414 6.426 3.012 12.665 0.0764 -0.6801 0.0893 39172TIP3 H188415 6.507 3.014 12.615 1.3840 -0.7654 2.0707 39172TIP3 H288416 6.384 3.096 12.646 1.9963 0.5956 1.0676 39173TIP3 OH288417 2.250 11.999 4.711 0.4298 0.3545 0.0439 39173TIP3 H188418 2.240 11.987 4.616 0.2307 1.4256 -0.0916 39173TIP3 H288419 2.344 12.009 4.724 0.3575 1.7267 -0.2741 39174TIP3 OH288420 2.542 6.672 12.605 0.0134 -0.0553 0.4406 39174TIP3 H188421 2.527 6.593 12.554 -0.9544 -0.0164 0.6495 39174TIP3 H288422 2.465 6.727 12.587 1.2907 1.4256 -0.7828 39175TIP3 OH288423 10.669 6.767 1.844 0.5405 -0.3303 -0.1040 39175TIP3 H188424 10.582 6.801 1.823 1.1871 0.1655 -2.1679 39175TIP3 H288425 10.730 6.822 1.795 2.1298 -0.1322 1.9475 39176TIP3 OH288426 5.321 2.048 2.525 -0.0330 0.0838 0.6221 39176TIP3 H188427 5.287 2.111 2.589 -0.1233 -1.0488 1.7134 39176TIP3 H288428 5.246 2.030 2.468 -0.6305 -0.6542 1.6181 39177TIP3 OH288429 6.926 0.173 10.500 -0.4188 0.2030 -0.3700 39177TIP3 H188430 6.896 0.177 10.590 -0.0968 0.9481 -0.2853 39177TIP3 H288431 7.016 0.207 10.503 -1.1549 2.4360 -1.2854 39178TIP3 OH288432 8.639 8.306 4.067 0.0941 0.7736 0.3745 39178TIP3 H188433 8.558 8.297 4.117 0.4243 0.3438 0.8460 39178TIP3 H288434 8.664 8.216 4.046 0.6266 0.8826 0.5253 39179TIP3 OH288435 4.974 1.408 14.492 0.4924 0.0939 0.4566 39179TIP3 H188436 4.966 1.391 14.398 -3.7167 0.3985 0.5600 39179TIP3 H288437 4.968 1.321 14.533 0.3715 0.1269 0.5071 39180TIP3 OH288438 7.953 9.168 0.130 0.3477 -0.5863 -0.3099 39180TIP3 H188439 7.927 9.212 0.049 1.0353 -0.1876 -0.3261 39180TIP3 H288440 8.029 9.116 0.104 -0.5241 -1.8953 -0.3165 39181TIP3 OH288441 9.714 6.490 1.265 -0.2073 1.2918 -0.0250 39181TIP3 H188442 9.803 6.460 1.285 -0.0462 1.2567 -0.7611 39181TIP3 H288443 9.721 6.530 1.178 -1.2727 -0.4193 -0.9541 39182TIP3 OH288444 6.158 9.957 12.457 0.1002 0.2151 0.0855 39182TIP3 H188445 6.088 9.991 12.402 0.6748 1.7533 0.2464 39182TIP3 H288446 6.202 10.035 12.491 1.6029 -0.7006 0.3548 39183TIP3 OH288447 10.255 5.072 4.170 0.5456 -0.4535 -0.0576 39183TIP3 H188448 10.218 5.075 4.258 0.6126 -0.8541 -0.0179 39183TIP3 H288449 10.345 5.040 4.183 1.2176 1.3208 -0.0520 39184TIP3 OH288450 3.888 4.553 0.934 0.3200 -0.4357 0.2228 39184TIP3 H188451 3.983 4.545 0.935 0.4943 1.2753 0.1474 39184TIP3 H288452 3.863 4.557 1.026 0.4681 0.5017 0.2260 39185TIP3 OH288453 9.749 7.874 5.000 -0.6603 0.2577 -0.2783 39185TIP3 H188454 9.759 7.780 4.982 0.9445 -0.1330 2.2188 39185TIP3 H288455 9.810 7.916 4.940 2.5368 -0.7938 1.9756 39186TIP3 OH288456 10.539 1.237 2.664 -0.2314 0.1498 0.2084 39186TIP3 H188457 10.500 1.281 2.740 -4.0028 1.3940 -2.1870 39186TIP3 H288458 10.494 1.153 2.659 0.0405 0.0457 -0.6311 39187TIP3 OH288459 11.367 2.353 14.418 0.0127 0.5694 -0.1801 39187TIP3 H188460 11.349 2.359 14.324 -0.4885 1.3406 -0.0420 39187TIP3 H288461 11.348 2.440 14.452 -1.9708 -0.2444 1.0122 39188TIP3 OH288462 2.237 9.133 14.056 -0.2329 0.8334 -0.5986 39188TIP3 H188463 2.234 9.165 14.146 2.3200 -0.3755 0.0112 39188TIP3 H288464 2.196 9.202 14.004 -1.5762 1.6538 1.4277 39189TIP3 OH288465 9.848 11.482 2.501 0.0855 0.0493 0.4046 39189TIP3 H188466 9.901 11.560 2.483 -1.1438 0.9298 0.5407 39189TIP3 H288467 9.879 11.417 2.437 0.6842 0.8401 -0.1302 39190TIP3 OH288468 4.684 10.410 2.718 -0.1350 -0.1550 0.1538 39190TIP3 H188469 4.633 10.330 2.726 -0.7755 -0.0847 -2.3009 39190TIP3 H288470 4.733 10.399 2.636 0.9043 1.3464 0.5339 39191TIP3 OH288471 11.172 3.897 15.107 -0.2484 0.0651 -0.2817 39191TIP3 H188472 11.104 3.956 15.140 -0.6751 0.2416 -1.4384 39191TIP3 H288473 11.244 3.955 15.082 0.5656 -0.1505 1.3700 39192TIP3 OH288474 0.010 4.026 11.469 0.5057 0.3587 -0.2725 39192TIP3 H188475 12.038 4.032 11.462 0.5210 -1.1073 -3.3431 39192TIP3 H288476 0.043 4.096 11.414 1.0563 -1.3980 -2.3283 39193TIP3 OH288477 5.772 3.435 11.054 0.6260 0.0140 0.3438 39193TIP3 H188478 5.837 3.485 11.006 1.5631 -0.3382 1.2168 39193TIP3 H288479 5.770 3.475 11.141 -0.3889 0.0729 0.3051 39194TIP3 OH288480 0.608 2.388 2.801 0.6583 0.6148 -0.4785 39194TIP3 H188481 0.609 2.455 2.870 -2.4713 0.8812 -0.5291 39194TIP3 H288482 0.614 2.438 2.720 -1.0036 0.8647 -0.4920 39195TIP3 OH288483 5.113 10.193 11.507 -0.1084 -0.0534 -0.1516 39195TIP3 H188484 5.086 10.109 11.471 -0.8983 0.0793 0.1241 39195TIP3 H288485 5.152 10.240 11.433 0.0790 -0.5461 -0.3658 39196TIP3 OH288486 4.153 9.042 2.531 0.1818 -0.8296 0.7831 39196TIP3 H188487 4.249 9.043 2.525 0.1534 -0.5698 0.3143 39196TIP3 H288488 4.124 9.048 2.440 -0.2714 1.1762 1.0075 39197TIP3 OH288489 6.889 2.157 2.108 -0.3987 -0.2785 0.2641 39197TIP3 H188490 6.887 2.252 2.120 -0.7788 -0.1123 -0.9340 39197TIP3 H288491 6.982 2.134 2.109 -0.3414 -0.1339 2.0547 39198TIP3 OH288492 11.247 11.840 0.221 -0.2348 -0.0886 0.2379 39198TIP3 H188493 11.198 11.904 0.273 1.6329 1.2156 0.4905 39198TIP3 H288494 11.210 11.848 0.133 -1.2279 0.0074 0.6425 39199TIP3 OH288495 0.941 4.401 10.079 0.2495 -0.3943 -0.0509 39199TIP3 H188496 1.035 4.384 10.076 0.5904 1.3374 -0.5539 39199TIP3 H288497 0.918 4.423 9.989 -1.1208 -2.9103 -0.3959 39200TIP3 OH288498 10.630 11.840 2.338 -0.2462 -0.4025 -0.5996 39200TIP3 H188499 10.657 11.926 2.307 0.6456 -0.1411 0.7588 39200TIP3 H288500 10.644 11.781 2.264 0.5478 0.3879 -1.0899 39201TIP3 OH288501 0.211 3.663 5.682 0.2176 -0.8567 0.4321 39201TIP3 H188502 0.201 3.708 5.598 0.1810 -1.2168 0.2388 39201TIP3 H288503 0.270 3.590 5.662 1.4310 -0.0772 1.0495 39202TIP3 OH288504 3.004 9.773 1.976 -0.0542 0.5037 -0.1091 39202TIP3 H188505 3.058 9.833 2.028 0.5185 -1.0389 1.1518 39202TIP3 H288506 2.918 9.777 2.017 -0.0009 0.4276 0.0121 39203TIP3 OH288507 8.143 9.343 13.945 0.2217 0.5684 0.1043 39203TIP3 H188508 8.103 9.324 14.029 -2.0216 -0.5706 -1.1361 39203TIP3 H288509 8.199 9.267 13.927 -0.9979 -0.2509 -0.3664 39204TIP3 OH288510 9.931 0.003 3.244 0.1959 -0.1411 -0.0515 39204TIP3 H188511 9.979 0.064 3.189 1.4944 -0.6928 0.4293 39204TIP3 H288512 9.970 12.041 3.226 -0.6053 -0.6052 0.3584 39205TIP3 OH288513 2.754 3.137 12.638 0.0159 -0.2230 -0.2322 39205TIP3 H188514 2.739 3.217 12.689 -2.0524 0.4926 -1.8339 39205TIP3 H288515 2.719 3.067 12.693 1.7939 -0.0976 1.1621 39206TIP3 OH288516 4.324 8.215 0.842 0.4750 -0.0157 0.3107 39206TIP3 H188517 4.238 8.205 0.801 0.5975 -0.6632 0.2071 39206TIP3 H288518 4.314 8.175 0.928 0.3316 0.9909 0.7787 39207TIP3 OH288519 2.382 8.923 11.921 -0.1577 0.0076 -0.4755 39207TIP3 H188520 2.418 8.972 11.847 -2.2989 -0.9164 -2.2483 39207TIP3 H288521 2.426 8.959 11.998 -0.5143 3.6229 -1.7909 39208TIP3 OH288522 8.135 11.835 1.588 0.4295 0.7873 -0.1294 39208TIP3 H188523 8.222 11.796 1.587 0.1179 0.0810 -0.1620 39208TIP3 H288524 8.148 11.924 1.555 1.0022 0.3849 -1.0291 39209TIP3 OH288525 11.446 12.086 0.413 0.3413 0.2023 0.2620 39209TIP3 H188526 11.406 11.999 0.410 -0.3775 0.5301 0.1648 39209TIP3 H288527 11.402 0.011 0.343 1.1371 0.4848 -0.0570 39210TIP3 OH288528 10.789 10.770 4.822 0.0496 -0.3270 -0.6197 39210TIP3 H188529 10.808 10.863 4.810 1.2741 -0.5007 -0.2370 39210TIP3 H288530 10.790 10.733 4.734 0.4052 -0.1080 -0.7110 39211TIP3 OH288531 9.860 12.078 13.689 -0.5830 -0.0181 -0.1127 39211TIP3 H188532 9.936 12.050 13.638 -0.7669 1.2505 -1.1468 39211TIP3 H288533 9.786 12.066 13.629 -1.1343 -0.6759 0.6749 39212TIP3 OH288534 10.042 3.268 3.625 0.4688 -0.1439 0.4005 39212TIP3 H188535 9.977 3.217 3.577 0.1247 1.2083 -0.6248 39212TIP3 H288536 10.034 3.237 3.716 1.2619 -2.8806 -0.3747 39213TIP3 OH288537 0.551 8.481 2.920 -0.3293 -0.0804 -0.3235 39213TIP3 H188538 0.606 8.402 2.920 1.0421 0.8210 0.2777 39213TIP3 H288539 0.507 8.479 3.005 -0.8517 -0.5592 -0.6031 39214TIP3 OH288540 7.048 4.503 2.593 -0.0994 0.5010 -0.0773 39214TIP3 H188541 7.120 4.443 2.611 -0.1888 0.5142 0.3279 39214TIP3 H288542 7.088 4.576 2.545 -0.0553 -0.0539 -0.9142 39215TIP3 OH288543 1.896 5.867 5.062 -0.4350 -0.1448 0.1063 39215TIP3 H188544 1.866 5.796 5.118 1.5387 -0.5452 0.7684 39215TIP3 H288545 1.864 5.946 5.104 -2.1006 -0.5904 -0.2753 39216TIP3 OH288546 0.504 7.865 0.094 -0.0724 0.4476 0.3706 39216TIP3 H188547 0.591 7.825 0.083 -0.0929 0.6106 -0.4499 39216TIP3 H288548 0.444 7.803 0.054 -0.3675 0.2397 1.1211 39217TIP3 OH288549 11.019 7.652 11.782 0.0943 0.2125 -0.2516 39217TIP3 H188550 10.984 7.590 11.718 0.9569 -1.6300 0.9647 39217TIP3 H288551 11.106 7.675 11.749 -0.0388 0.4014 -0.4698 39218TIP3 OH288552 9.326 2.646 10.371 0.1709 -0.4238 -0.2406 39218TIP3 H188553 9.387 2.673 10.439 1.3666 2.9269 -2.3978 39218TIP3 H288554 9.382 2.623 10.297 -1.0456 1.1355 -1.7371 39219TIP3 OH288555 8.611 11.517 0.434 -0.0976 -0.1700 -0.4822 39219TIP3 H188556 8.690 11.555 0.472 -0.6071 0.0970 0.3715 39219TIP3 H288557 8.640 11.470 0.357 0.7198 1.0093 -0.9272 39220TIP3 OH288558 9.001 0.672 10.015 -0.3865 -0.1062 0.1120 39220TIP3 H188559 9.031 0.601 10.071 -0.1362 0.6588 0.9606 39220TIP3 H288560 8.937 0.720 10.068 -1.5570 -0.4572 -0.9140 39221TIP3 OH288561 0.542 5.987 2.344 -0.1140 0.6106 0.0727 39221TIP3 H188562 0.604 6.010 2.413 2.9118 0.4852 -2.3919 39221TIP3 H288563 0.504 5.904 2.372 2.1220 -0.1817 1.0074 39222TIP3 OH288564 0.186 6.314 2.002 0.0895 -0.0987 -0.1751 39222TIP3 H188565 0.102 6.327 1.958 -0.8433 0.1247 1.5568 39222TIP3 H288566 0.249 6.364 1.950 -0.6525 -0.9523 -1.9919 39223TIP3 OH288567 2.043 2.020 5.038 -0.2318 -0.3051 -0.0594 39223TIP3 H188568 2.030 2.113 5.055 -1.3601 -0.0656 -1.8692 39223TIP3 H288569 2.138 2.009 5.033 -0.1009 0.9991 -0.9757 39224TIP3 OH288570 2.418 11.007 10.317 -0.4621 -0.2457 -0.2744 39224TIP3 H188571 2.339 10.968 10.355 -0.2178 -0.7771 -0.2946 39224TIP3 H288572 2.386 11.058 10.242 -0.7271 -1.0025 -0.6916 39225TIP3 OH288573 3.076 4.034 11.632 -0.4874 -0.5982 0.3879 39225TIP3 H188574 3.031 4.052 11.549 -0.4763 1.5407 0.7802 39225TIP3 H288575 3.157 3.990 11.607 -0.1035 0.7272 -0.8395 39226TIP3 OH288576 11.430 9.643 10.240 0.2044 -0.2602 0.2671 39226TIP3 H188577 11.402 9.581 10.308 -1.6143 -0.1339 -0.3071 39226TIP3 H288578 11.386 9.612 10.160 1.5378 0.1495 -0.6551 39227TIP3 OH288579 2.226 8.364 13.775 0.2972 -0.1090 -0.4482 39227TIP3 H188580 2.207 8.298 13.708 0.5998 0.8358 -1.4892 39227TIP3 H288581 2.321 8.375 13.771 0.2848 0.1677 -0.0493 39228TIP3 OH288582 7.551 8.763 14.770 0.6824 -0.0182 -0.1090 39228TIP3 H188583 7.620 8.778 14.834 -0.0642 -0.5161 0.8356 39228TIP3 H288584 7.470 8.777 14.818 0.1051 1.4147 -1.4143 39229TIP3 OH288585 8.317 7.104 14.730 -0.2172 0.2827 -0.4070 39229TIP3 H188586 8.388 7.057 14.685 -1.0579 -0.5032 -0.9329 39229TIP3 H288587 8.353 7.192 14.744 0.8895 -0.1150 -0.6061 39230TIP3 OH288588 0.563 3.710 5.247 -0.2294 0.2060 -0.2897 39230TIP3 H188589 0.539 3.617 5.247 1.3964 -0.2325 0.4550 39230TIP3 H288590 0.573 3.733 5.339 -1.0605 1.2724 -0.4351 39231TIP3 OH288591 12.027 0.232 9.905 0.6090 -0.1228 0.2464 39231TIP3 H188592 12.001 0.144 9.879 -0.4045 -0.3748 1.8967 39231TIP3 H288593 11.945 0.274 9.932 0.9884 1.5309 -1.0266 39232TIP3 OH288594 3.122 9.191 13.434 0.2181 0.3120 0.0244 39232TIP3 H188595 3.059 9.169 13.503 1.3094 -3.0257 0.1292 39232TIP3 H288596 3.068 9.200 13.355 -0.6586 0.2120 0.5953 39233TIP3 OH288597 0.111 10.628 14.815 0.0376 0.1333 0.7142 39233TIP3 H188598 0.124 10.548 14.764 -1.1728 -0.7806 1.7689 39233TIP3 H288599 0.117 10.600 14.907 -2.7302 0.7350 1.1774 39234TIP3 OH288600 1.114 5.196 11.837 0.4472 -0.4510 -0.1321 39234TIP3 H188601 1.102 5.251 11.761 0.0964 -1.5440 -0.8950 39234TIP3 H288602 1.053 5.123 11.824 -1.5632 0.5947 2.4505 39235TIP3 OH288603 11.373 11.324 4.950 -0.0513 -0.5453 -0.2735 39235TIP3 H188604 11.389 11.414 4.921 1.6018 -1.7622 -3.7620 39235TIP3 H288605 11.288 11.328 4.994 1.7541 3.3395 3.6405 39236TIP3 OH288606 3.855 6.886 13.645 -0.2956 -0.2456 0.2393 39236TIP3 H188607 3.919 6.934 13.593 -0.0714 -1.9094 -1.1462 39236TIP3 H288608 3.891 6.885 13.734 0.6409 0.4425 -0.1184 39237TIP3 OH288609 10.160 2.850 3.404 0.5359 0.4710 -0.4304 39237TIP3 H188610 10.103 2.804 3.343 0.5725 0.0426 -0.1482 39237TIP3 H288611 10.179 2.786 3.472 -0.2867 1.2309 0.5530 39238TIP3 OH288612 8.569 10.653 9.808 0.5610 -0.2644 0.3016 39238TIP3 H188613 8.561 10.591 9.736 0.0006 0.5469 -0.3490 39238TIP3 H288614 8.535 10.604 9.884 0.1000 -0.7534 -0.2013 39239TIP3 OH288615 1.622 5.220 15.089 -0.2598 0.6473 -1.1306 39239TIP3 H188616 1.665 5.301 15.062 -0.8678 1.8649 1.2410 39239TIP3 H288617 1.657 5.201 15.176 -0.5911 -1.3219 -1.3731 39240TIP3 OH288618 7.347 3.744 2.038 0.5785 -0.2121 0.1632 39240TIP3 H188619 7.414 3.681 2.013 -0.5083 -1.7230 0.9520 39240TIP3 H288620 7.396 3.822 2.064 1.9020 -0.2973 -1.8804 39241TIP3 OH288621 1.621 0.355 1.072 -0.0205 -0.0283 -0.2155 39241TIP3 H188622 1.588 0.443 1.056 1.5820 0.9122 1.4089 39241TIP3 H288623 1.549 0.311 1.117 -0.5944 0.6393 -0.4584 39242TIP3 OH288624 1.249 2.790 11.617 0.0933 0.2018 -0.2981 39242TIP3 H188625 1.266 2.875 11.658 -0.2646 -0.0138 0.3080 39242TIP3 H288626 1.330 2.768 11.571 -0.3168 1.6069 -1.7981 39243TIP3 OH288627 3.834 10.916 0.185 -0.5821 0.3838 0.0347 39243TIP3 H188628 3.913 10.867 0.163 -0.1222 0.6255 1.0803 39243TIP3 H288629 3.824 10.979 0.114 0.4798 0.7010 0.1487 39244TIP3 OH288630 1.656 11.622 1.884 -0.2931 -0.6396 0.0845 39244TIP3 H188631 1.649 11.526 1.887 -0.1690 -0.7271 -1.4724 39244TIP3 H288632 1.573 11.653 1.920 -1.4240 -1.4083 -1.6865 39245TIP3 OH288633 4.994 2.312 10.753 -0.5575 0.3280 0.3747 39245TIP3 H188634 4.936 2.321 10.829 -0.7744 -4.0763 0.9973 39245TIP3 H288635 5.079 2.288 10.790 0.5961 2.3811 -0.7295 39246TIP3 OH288636 11.068 6.704 1.576 -0.1438 0.2296 -0.1911 39246TIP3 H188637 11.140 6.705 1.640 -1.1334 -1.5900 1.0391 39246TIP3 H288638 11.091 6.633 1.516 -0.2706 0.5343 -0.6021 39247TIP3 OH288639 8.032 5.571 3.201 -0.1592 0.1372 -0.7580 39247TIP3 H188640 7.944 5.607 3.189 -0.0417 1.7008 2.1287 39247TIP3 H288641 8.090 5.646 3.189 0.5885 -0.3713 -0.3649 39248TIP3 OH288642 4.858 11.545 5.850 -0.6675 0.2623 -0.0303 39248TIP3 H188643 4.915 11.621 5.840 -1.6607 1.9377 4.7532 39248TIP3 H288644 4.917 11.470 5.846 0.9647 1.5288 -0.6808 39249TIP3 OH288645 2.111 9.625 14.568 0.1284 0.3961 0.2693 39249TIP3 H188646 2.123 9.678 14.490 -0.3507 -1.4213 -1.1226 39249TIP3 H288647 2.189 9.640 14.621 1.8454 -0.4758 -1.9093 39250TIP3 OH288648 2.873 9.025 12.968 0.6102 -0.0356 -0.2336 39250TIP3 H188649 2.959 9.045 13.006 0.8146 -1.0025 -0.1506 39250TIP3 H288650 2.859 8.933 12.990 -1.7629 0.8160 2.3232 39251TIP3 OH288651 4.493 8.357 0.525 0.1616 0.1829 -0.3366 39251TIP3 H188652 4.432 8.370 0.452 2.6945 1.0578 -2.4919 39251TIP3 H288653 4.508 8.263 0.527 -1.4891 -0.1004 0.5042 39252TIP3 OH288654 2.505 10.395 14.981 0.9245 0.1167 0.0426 39252TIP3 H188655 2.456 10.474 14.960 0.6007 0.7996 2.9089 39252TIP3 H288656 2.573 10.424 15.042 4.4248 -0.9629 -3.0094 39253TIP3 OH288657 4.123 8.041 0.009 -0.4826 -0.6216 -0.8560 39253TIP3 H188658 4.167 7.956 0.005 -0.4088 -0.6457 0.1968 39253TIP3 H288659 4.134 8.069 0.100 -2.8917 -0.7401 -0.4694 39254TIP3 OH288660 4.753 3.056 10.248 0.5779 0.5001 0.3063 39254TIP3 H188661 4.723 3.052 10.339 -0.8800 -0.8266 -0.2094 39254TIP3 H288662 4.674 3.057 10.196 1.3977 -0.5373 -1.0197 39255TIP3 OH288663 11.897 9.647 4.430 0.4578 -0.8739 -0.3174 39255TIP3 H188664 11.878 9.565 4.385 -0.6451 -0.6286 -0.3209 39255TIP3 H288665 11.812 9.679 4.460 1.1107 -0.8027 1.5941 39256TIP3 OH288666 1.876 0.505 0.054 0.3592 -0.4430 0.2010 39256TIP3 H188667 1.816 0.558 0.001 1.2944 -0.0499 -0.4776 39256TIP3 H288668 1.926 0.455 15.451 1.5156 0.0437 0.7098 39257TIP3 OH288669 7.655 0.170 3.294 -0.7203 0.2208 0.1445 39257TIP3 H188670 7.565 0.168 3.326 -0.7959 -0.3441 -0.0855 39257TIP3 H288671 7.658 0.102 3.226 -0.1466 0.2985 0.0849 39258TIP3 OH288672 1.795 6.526 1.739 0.1158 0.3257 -0.1454 39258TIP3 H188673 1.745 6.507 1.659 1.4594 -2.1027 -0.4881 39258TIP3 H288674 1.728 6.531 1.808 -0.8902 0.5668 -1.1137 39259TIP3 OH288675 3.613 1.649 9.451 0.4362 -0.5174 0.4327 39259TIP3 H188676 3.708 1.640 9.446 0.4592 0.3607 -1.3729 39259TIP3 H288677 3.579 1.579 9.396 0.1651 0.7824 -1.1306 39260TIP3 OH288678 8.591 5.339 4.906 0.5782 0.0270 0.3955 39260TIP3 H188679 8.599 5.432 4.885 1.3784 -0.1671 -0.2252 39260TIP3 H288680 8.591 5.336 5.001 -0.3773 0.7304 0.4299 39261TIP3 OH288681 4.624 11.521 4.623 -0.4521 0.6120 0.4262 39261TIP3 H188682 4.702 11.485 4.580 -0.9146 -0.7746 0.6914 39261TIP3 H288683 4.551 11.475 4.581 -1.0656 1.1050 0.9387 39262TIP3 OH288684 8.646 6.630 10.261 -0.0620 0.7300 -0.5009 39262TIP3 H188685 8.632 6.544 10.221 -1.6353 0.8643 -0.2993 39262TIP3 H288686 8.716 6.616 10.325 -1.5313 -0.8748 0.8558 39263TIP3 OH288687 7.675 1.099 9.578 -0.5033 0.4802 0.6252 39263TIP3 H188688 7.698 1.013 9.542 0.5794 1.2151 -0.5385 39263TIP3 H288689 7.635 1.080 9.663 1.0946 -1.0987 1.0800 39264TIP3 OH288690 12.000 5.450 13.378 0.3712 -0.5578 -0.4093 39264TIP3 H188691 12.092 5.460 13.355 0.7284 1.4608 1.5187 39264TIP3 H288692 12.001 5.396 13.457 -0.1968 -1.2062 -0.8322 39265TIP3 OH288693 2.841 11.270 1.956 0.1411 -0.0865 0.3295 39265TIP3 H188694 2.787 11.317 1.892 -0.2695 -0.7129 0.2096 39265TIP3 H288695 2.796 11.187 1.969 0.8713 -0.4604 0.5231 39266TIP3 OH288696 7.972 4.845 3.387 -0.5945 0.2138 -0.3201 39266TIP3 H188697 7.890 4.831 3.341 -0.3761 -1.4744 -0.2581 39266TIP3 H288698 7.955 4.920 3.445 -2.1433 -0.2255 -0.1670 39267TIP3 OH288699 3.596 12.068 5.172 -0.7131 0.1045 0.0676 39267TIP3 H188700 3.531 12.075 5.242 0.4131 0.2836 1.1372 39267TIP3 H288701 3.582 0.021 5.118 -4.3664 -2.0154 -2.4594 39268TIP3 OH288702 4.585 2.420 0.869 0.7088 -0.0487 -0.3945 39268TIP3 H188703 4.490 2.419 0.872 0.7291 -1.7794 0.8008 39268TIP3 H288704 4.610 2.491 0.929 0.1747 -0.8579 0.8266 39269TIP3 OH288705 3.030 4.548 12.895 0.0997 0.3494 -0.9762 39269TIP3 H188706 3.005 4.634 12.861 -2.3049 -0.3447 -1.1537 39269TIP3 H288707 2.957 4.522 12.951 1.9425 -0.5045 1.1994 39270TIP3 OH288708 8.017 8.029 13.110 -0.5718 0.1363 -0.0416 39270TIP3 H188709 8.109 8.026 13.136 -0.2335 1.1543 -1.0052 39270TIP3 H288710 7.974 7.965 13.166 0.5010 0.5611 1.3235 39271TIP3 OH288711 3.969 5.467 11.532 0.1053 0.2169 0.0229 39271TIP3 H188712 3.972 5.374 11.553 -0.8412 -0.2931 -1.8521 39271TIP3 H288713 3.879 5.494 11.555 0.5287 0.8297 1.0552 39272TIP3 OH288714 11.471 3.577 4.657 0.1663 -0.2031 -0.0283 39272TIP3 H188715 11.455 3.537 4.572 -0.2780 -0.6354 0.2546 39272TIP3 H288716 11.541 3.641 4.641 1.7771 -1.9385 -0.2586 39273TIP3 OH288717 9.951 1.616 13.686 -0.1253 -0.5142 0.3152 39273TIP3 H188718 9.980 1.530 13.656 2.1018 0.4869 -0.7101 39273TIP3 H288719 9.872 1.634 13.635 0.3992 -1.2350 -0.7946 39274TIP3 OH288720 2.855 3.351 10.645 0.2365 -0.2832 0.1499 39274TIP3 H188721 2.948 3.362 10.667 -0.0514 1.2749 0.7068 39274TIP3 H288722 2.854 3.349 10.550 0.8210 0.0650 0.1261 39275TIP3 OH288723 2.259 4.527 13.055 -0.4584 0.2012 0.3459 39275TIP3 H188724 2.212 4.602 13.093 0.1694 1.2289 -0.8485 39275TIP3 H288725 2.340 4.565 13.021 0.5275 -1.2781 0.9709 39276TIP3 OH288726 2.572 4.744 1.147 0.0348 0.4878 -0.0390 39276TIP3 H188727 2.508 4.785 1.089 0.3599 0.0755 -0.7009 39276TIP3 H288728 2.567 4.650 1.126 1.5584 0.5484 -0.8325 39277TIP3 OH288729 10.881 2.192 4.187 -0.5923 0.3090 -0.2247 39277TIP3 H188730 10.871 2.284 4.212 1.3454 0.2810 0.8449 39277TIP3 H288731 10.849 2.188 4.097 -1.5391 1.8190 0.0083 39278TIP3 OH288732 5.275 11.567 2.018 0.6658 -0.3000 -0.7507 39278TIP3 H188733 5.357 11.611 1.993 1.9926 -2.7319 -1.0319 39278TIP3 H288734 5.272 11.489 1.962 -1.1197 -1.0337 0.2836 39279TIP3 OH288735 1.974 8.965 13.589 0.1163 0.0793 0.3191 39279TIP3 H188736 1.909 8.936 13.652 0.7285 3.7873 2.9800 39279TIP3 H288737 2.024 8.887 13.568 -1.6518 -1.7896 2.5424 39280TIP3 OH288738 4.687 10.607 0.591 0.1630 -0.0149 0.4650 39280TIP3 H188739 4.613 10.550 0.613 -0.4571 0.9924 1.0870 39280TIP3 H288740 4.761 10.568 0.637 -0.4031 0.0681 1.4935 39281TIP3 OH288741 11.445 7.019 12.448 0.1857 0.0724 -0.0541 39281TIP3 H188742 11.427 7.106 12.485 -0.1374 -0.0856 0.1713 39281TIP3 H288743 11.520 7.032 12.391 -0.1503 0.5967 -0.3886 39282TIP3 OH288744 0.535 7.019 12.348 -0.1855 -0.0298 0.7730 39282TIP3 H188745 0.574 6.961 12.282 -1.1738 -0.4824 0.5779 39282TIP3 H288746 0.593 7.011 12.424 0.8528 0.3336 0.0509 39283TIP3 OH288747 3.398 10.829 12.102 0.2616 -0.0974 -0.4163 39283TIP3 H188748 3.316 10.858 12.143 -0.4177 -1.7087 -0.5524 39283TIP3 H288749 3.456 10.808 12.175 -0.2473 -1.0549 -0.2696 39284TIP3 OH288750 9.478 2.623 4.953 -0.4813 0.4845 0.1138 39284TIP3 H188751 9.504 2.646 5.042 -1.3266 -0.3860 0.6034 39284TIP3 H288752 9.561 2.605 4.908 0.0108 1.7258 0.4676 39285TIP3 OH288753 3.656 1.178 5.349 -0.2502 -0.3531 0.1172 39285TIP3 H188754 3.622 1.267 5.362 -0.5398 -0.1425 -1.6858 39285TIP3 H288755 3.749 1.191 5.331 -0.3458 -0.3565 -0.4217 39286TIP3 OH288756 4.257 5.897 3.812 -0.4732 -0.2010 -0.2056 39286TIP3 H188757 4.329 5.848 3.852 -0.2425 -1.7833 -2.3486 39286TIP3 H288758 4.203 5.830 3.770 -2.6164 1.0445 0.3737 39287TIP3 OH288759 8.152 2.268 3.621 -0.4779 -0.1943 0.3708 39287TIP3 H188760 8.145 2.363 3.611 -0.5987 -0.0711 1.4784 39287TIP3 H288761 8.210 2.256 3.697 -0.5393 -1.0071 0.3054 39288TIP3 OH288762 6.920 12.050 3.715 0.3286 -0.3925 0.3245 39288TIP3 H188763 6.836 12.095 3.711 -0.2685 -1.5426 -0.6697 39288TIP3 H288764 6.970 12.099 3.781 -1.7082 -0.7033 2.2122 39289TIP3 OH288765 1.906 1.106 12.190 -0.0253 0.0389 0.3329 39289TIP3 H188766 1.961 1.091 12.267 0.7354 -0.0651 -0.2174 39289TIP3 H288767 1.880 1.198 12.196 0.4730 0.1743 0.4409 39290TIP3 OH288768 10.520 9.197 13.930 0.5268 0.1469 0.2030 39290TIP3 H188769 10.431 9.203 13.898 1.3446 2.5985 -1.9305 39290TIP3 H288770 10.564 9.138 13.869 0.2685 -1.6729 1.6930 39291TIP3 OH288771 4.274 7.609 12.507 -0.0661 0.2835 -0.3844 39291TIP3 H188772 4.239 7.692 12.536 -0.6838 0.3727 -1.3523 39291TIP3 H288773 4.198 7.559 12.477 0.0553 -1.2743 1.6170 39292TIP3 OH288774 3.708 1.902 11.840 0.4986 -0.1586 0.5111 39292TIP3 H188775 3.765 1.906 11.917 0.3071 -3.1252 0.9087 39292TIP3 H288776 3.624 1.871 11.873 0.2688 -1.0266 -0.8058 39293TIP3 OH288777 8.667 0.227 13.965 -0.1900 0.5332 0.0130 39293TIP3 H188778 8.714 0.207 13.884 1.4706 1.7103 0.6263 39293TIP3 H288779 8.729 0.207 14.035 -1.4146 0.0089 0.9870 39294TIP3 OH288780 4.217 5.272 1.387 0.5319 0.6137 -0.5712 39294TIP3 H188781 4.185 5.218 1.316 3.0014 0.0790 -1.3751 39294TIP3 H288782 4.230 5.358 1.348 -0.3168 0.9587 -0.1257 39295TIP3 OH288783 8.518 5.600 15.098 -0.5705 0.0521 0.1318 39295TIP3 H188784 8.528 5.597 15.003 -2.2953 2.6895 -0.2423 39295TIP3 H288785 8.485 5.513 15.121 0.6726 -0.9224 -1.5162 39296TIP3 OH288786 4.973 7.166 11.813 -0.2786 0.7216 0.3134 39296TIP3 H188787 4.915 7.171 11.737 -0.8687 0.0490 0.7057 39296TIP3 H288788 4.918 7.193 11.887 -0.5455 -1.3041 0.9127 39297TIP3 OH288789 2.231 10.520 11.691 0.0206 0.1365 0.2863 39297TIP3 H188790 2.309 10.481 11.730 -0.0037 0.6430 0.8555 39297TIP3 H288791 2.158 10.482 11.740 -0.0739 -0.0313 0.0208 39298TIP3 OH288792 8.977 4.500 12.841 0.3243 -0.2499 -0.3290 39298TIP3 H188793 8.896 4.454 12.864 0.9741 -1.0087 0.5341 39298TIP3 H288794 9.045 4.454 12.890 1.6180 -1.0431 -2.7013 39299TIP3 OH288795 11.587 0.171 0.158 1.0919 -0.0691 0.1755 39299TIP3 H188796 11.495 0.151 0.144 0.9261 0.8309 -0.0608 39299TIP3 H288797 11.630 0.085 0.156 0.5798 -0.3297 -2.1010 39300TIP3 OH288798 5.667 1.409 3.811 -0.5904 -0.1697 0.1195 39300TIP3 H188799 5.607 1.422 3.883 0.7729 -1.8311 1.6545 39300TIP3 H288800 5.689 1.497 3.781 -3.1468 0.4852 -0.0222 39301TIP3 OH288801 0.948 9.412 1.037 0.2382 0.2965 0.1331 39301TIP3 H188802 0.870 9.360 1.018 -1.0727 1.9492 0.7580 39301TIP3 H288803 0.936 9.444 1.127 2.5467 -0.9026 0.9662 39302TIP3 OH288804 6.724 11.783 2.403 -0.0042 -0.0084 -0.2838 39302TIP3 H188805 6.679 11.698 2.400 -0.6801 0.2910 0.8175 39302TIP3 H288806 6.708 11.815 2.492 2.0737 0.2861 0.0298 39303TIP3 OH288807 3.275 8.789 4.907 -0.2406 0.0354 0.7268 39303TIP3 H188808 3.272 8.878 4.941 -1.0686 0.0153 0.7391 39303TIP3 H288809 3.190 8.751 4.933 -0.4042 -0.3530 -0.3339 39304TIP3 OH288810 9.044 3.102 12.430 0.5290 0.2781 0.2423 39304TIP3 H188811 9.129 3.145 12.438 1.1845 -1.1469 1.3605 39304TIP3 H288812 9.050 3.025 12.487 -1.2706 -0.2385 -0.1906 39305TIP3 OH288813 8.219 5.355 13.679 0.0710 0.2877 0.0667 39305TIP3 H188814 8.128 5.331 13.690 0.3750 -0.6157 0.6619 39305TIP3 H288815 8.217 5.450 13.662 -1.0202 0.1247 -0.7872 39306TIP3 OH288816 6.845 2.134 0.219 0.1819 0.5495 0.6917 39306TIP3 H188817 6.936 2.141 0.189 1.0081 -0.2771 2.7957 39306TIP3 H288818 6.795 2.113 0.141 1.6747 1.7742 -0.6606 39307TIP3 OH288819 8.665 4.543 0.945 0.2839 0.1925 -0.3916 39307TIP3 H188820 8.640 4.599 1.019 -0.1778 1.5347 -1.5096 39307TIP3 H288821 8.760 4.551 0.940 0.1411 1.7068 -1.1327 39308TIP3 OH288822 1.212 10.554 14.560 0.1192 0.3229 0.4015 39308TIP3 H188823 1.193 10.550 14.467 0.6916 -2.1581 0.3112 39308TIP3 H288824 1.305 10.576 14.565 0.4349 -0.9172 0.2972 39309TIP3 OH288825 9.898 3.516 9.254 -0.1130 -0.1352 -0.3101 39309TIP3 H188826 9.876 3.561 9.335 -1.8909 -3.2078 1.1157 39309TIP3 H288827 9.993 3.509 9.256 -0.0841 0.2556 1.3008 39310TIP3 OH288828 2.862 8.029 11.809 0.2037 -0.0186 0.5047 39310TIP3 H188829 2.864 7.965 11.880 -0.0204 0.4341 0.9267 39310TIP3 H288830 2.870 8.114 11.852 0.2407 0.2564 -0.0254 39311TIP3 OH288831 9.381 3.914 9.960 0.3966 0.0829 -0.0589 39311TIP3 H188832 9.289 3.893 9.973 0.3569 0.1703 -0.1937 39311TIP3 H288833 9.413 3.940 10.046 1.1949 -3.3029 0.8214 39312TIP3 OH288834 0.460 8.762 2.611 0.5387 -0.2100 0.0650 39312TIP3 H188835 0.524 8.736 2.545 -0.2641 1.2693 -1.3844 39312TIP3 H288836 0.512 8.796 2.683 1.4224 -0.6351 -0.3562 39313TIP3 OH288837 2.428 6.864 11.005 -0.1734 -0.2217 0.6837 39313TIP3 H188838 2.470 6.928 10.947 -0.4259 0.0448 0.7904 39313TIP3 H288839 2.452 6.894 11.093 -1.0347 0.2563 0.7682 39314TIP3 OH288840 8.372 11.835 1.972 0.4155 0.0857 0.0408 39314TIP3 H188841 8.432 11.846 1.898 1.6880 -1.8405 0.6971 39314TIP3 H288842 8.378 11.742 1.995 -0.9217 0.3578 1.7517 39315TIP3 OH288843 8.785 8.643 4.756 -0.2115 0.0485 -0.6411 39315TIP3 H188844 8.708 8.587 4.769 -0.5755 0.2331 -1.9233 39315TIP3 H288845 8.752 8.719 4.707 -0.1620 2.4344 2.6700 39316TIP3 OH288846 0.070 11.834 4.887 0.1232 -0.1148 -0.2399 39316TIP3 H188847 0.012 11.908 4.866 0.7500 0.5943 0.4312 39316TIP3 H288848 0.026 11.757 4.852 -0.8252 0.5151 -0.4526 39317TIP3 OH288849 0.098 5.098 14.362 0.1858 -0.5593 -0.1315 39317TIP3 H188850 0.088 5.002 14.360 0.5455 -0.6001 -0.1466 39317TIP3 H288851 0.077 5.123 14.452 -0.6638 -0.5628 -0.3247 39318TIP3 OH288852 3.549 0.283 10.970 -0.0112 0.3604 -0.3704 39318TIP3 H188853 3.474 0.314 11.021 0.3281 0.3079 0.1716 39318TIP3 H288854 3.519 0.284 10.879 -0.6850 0.2791 -0.1520 39319TIP3 OH288855 0.007 8.290 1.068 0.0557 0.5192 0.2250 39319TIP3 H188856 0.054 8.218 1.109 -1.4372 0.2904 1.6155 39319TIP3 H288857 0.047 8.369 1.104 0.4549 0.3643 0.1290 39320TIP3 OH288858 6.927 11.928 2.278 0.3083 -0.0043 0.3200 39320TIP3 H188859 6.857 11.876 2.317 0.0715 -1.6873 -2.1829 39320TIP3 H288860 7.006 11.899 2.324 -0.3901 1.0242 2.2992 39321TIP3 OH288861 3.034 2.571 1.938 0.0469 -0.4683 -0.3638 39321TIP3 H188862 3.118 2.607 1.909 0.1739 0.1474 0.7130 39321TIP3 H288863 2.996 2.531 1.859 1.6038 -1.2871 -0.7464 39322TIP3 OH288864 0.970 12.069 10.848 -0.0775 -0.0454 -0.1257 39322TIP3 H188865 0.936 0.034 10.839 -0.2754 -0.1943 -0.9262 39322TIP3 H288866 1.035 12.060 10.778 1.0124 -0.0502 0.8689 39323TIP3 OH288867 4.690 0.630 5.350 -0.2552 0.3945 -0.5910 39323TIP3 H188868 4.693 0.719 5.315 1.0655 0.2780 -0.8272 39323TIP3 H288869 4.782 0.604 5.359 -0.5710 -0.3254 1.0657 39324TIP3 OH288870 10.563 1.188 1.176 0.4704 -0.1374 -0.5781 39324TIP3 H188871 10.640 1.131 1.165 1.6635 1.2310 0.3867 39324TIP3 H288872 10.599 1.276 1.179 -0.9871 0.4509 1.3110 39325TIP3 OH288873 10.202 5.693 10.139 0.5160 0.3268 0.2249 39325TIP3 H188874 10.188 5.626 10.072 -1.0966 1.4171 -0.6173 39325TIP3 H288875 10.296 5.695 10.153 0.5624 -2.5521 0.7802 39326TIP3 OH288876 1.355 7.124 5.748 0.0901 -0.2471 -0.5635 39326TIP3 H188877 1.434 7.166 5.784 0.3647 0.2165 -1.6839 39326TIP3 H288878 1.338 7.051 5.808 0.2807 0.7503 0.7521 39327TIP3 OH288879 7.273 10.739 14.098 -0.5373 -0.3038 -0.2547 39327TIP3 H188880 7.201 10.681 14.124 -0.7005 -0.3790 -0.8415 39327TIP3 H288881 7.254 10.822 14.141 -0.2673 -0.6955 0.6508 39328TIP3 OH288882 11.734 7.004 14.063 -0.7055 -0.4924 0.0861 39328TIP3 H188883 11.697 7.064 13.998 -1.6151 0.8019 1.7272 39328TIP3 H288884 11.666 6.939 14.078 -0.2804 -1.1277 -0.6128 39329TIP3 OH288885 9.055 7.558 3.645 0.4987 -0.1296 0.1722 39329TIP3 H188886 9.138 7.605 3.640 0.1193 0.7723 1.7094 39329TIP3 H288887 9.057 7.515 3.731 -0.7570 0.2136 0.3976 39330TIP3 OH288888 8.622 9.010 14.173 0.4491 0.0869 0.3516 39330TIP3 H188889 8.660 8.939 14.226 0.8919 0.0045 -0.0752 39330TIP3 H288890 8.557 8.966 14.118 0.6682 0.0204 0.1434 39331TIP3 OH288891 3.301 1.122 3.247 0.0299 0.1347 -0.7588 39331TIP3 H188892 3.293 1.141 3.153 -1.2595 -0.7290 -0.8563 39331TIP3 H288893 3.332 1.032 3.251 1.6615 0.6757 -0.3155 39332TIP3 OH288894 8.815 9.522 0.624 -0.1156 -0.2272 -0.0396 39332TIP3 H188895 8.870 9.584 0.672 -1.6990 -0.2794 1.9613 39332TIP3 H288896 8.732 9.568 0.612 -1.0789 -1.6752 0.8449 39333TIP3 OH288897 2.894 12.001 12.335 0.0819 -0.1928 -0.2522 39333TIP3 H188898 2.957 12.054 12.384 1.2367 -0.0506 -1.8108 39333TIP3 H288899 2.941 11.920 12.315 -0.0125 0.1001 -1.8470 39334TIP3 OH288900 10.842 3.383 15.395 0.5260 0.3894 -0.3745 39334TIP3 H188901 10.865 3.475 15.412 -1.2089 1.2657 -2.3617 39334TIP3 H288902 10.759 3.371 15.441 1.1220 -0.4527 0.5136 39335TIP3 OH288903 6.534 8.784 13.869 -0.0545 0.1861 -0.4869 39335TIP3 H188904 6.598 8.854 13.852 0.0575 0.0222 -0.7462 39335TIP3 H288905 6.511 8.795 13.962 -1.4028 1.6925 -0.9617 39336TIP3 OH288906 0.166 7.548 12.225 -0.2226 -0.5720 -0.0692 39336TIP3 H188907 0.190 7.499 12.303 -0.7171 -1.9464 -0.7633 39336TIP3 H288908 0.120 7.625 12.259 2.0725 0.3823 1.1165 39337TIP3 OH288909 8.088 9.815 13.211 -0.4113 -0.2148 0.2246 39337TIP3 H188910 8.100 9.887 13.274 -1.4420 0.8162 -0.7150 39337TIP3 H288911 8.132 9.740 13.252 -2.4604 -0.0593 2.9742 39338TIP3 OH288912 1.649 8.385 5.517 -0.5960 0.0757 0.5188 39338TIP3 H188913 1.663 8.366 5.424 0.6724 -0.1401 0.7359 39338TIP3 H288914 1.606 8.471 5.517 0.3806 0.5829 -0.2336 39339TIP3 OH288915 4.858 5.728 5.811 0.9671 -0.8258 -0.5595 39339TIP3 H188916 4.813 5.792 5.865 1.5146 -1.8853 1.2423 39339TIP3 H288917 4.911 5.781 5.750 0.0089 0.3992 -0.3606 39340TIP3 OH288918 5.066 8.269 4.753 -0.4798 0.1186 -0.2678 39340TIP3 H188919 5.023 8.184 4.759 -0.7684 0.2808 0.0200 39340TIP3 H288920 5.016 8.325 4.813 -0.6144 0.6255 -0.8453 39341TIP3 OH288921 1.215 0.889 3.303 0.0607 0.0105 -0.1739 39341TIP3 H188922 1.274 0.961 3.281 0.6749 -0.8493 -1.4636 39341TIP3 H288923 1.128 0.926 3.293 0.3386 0.2492 -2.2117 39342TIP3 OH288924 11.173 11.434 9.638 -0.3265 0.4433 0.3495 39342TIP3 H188925 11.088 11.462 9.602 -0.4066 -0.9128 -0.5678 39342TIP3 H288926 11.234 11.502 9.609 -0.8249 0.6250 -0.3209 39343TIP3 OH288927 10.803 11.531 3.473 0.2080 -0.2777 -0.9632 39343TIP3 H188928 10.821 11.515 3.380 0.1961 0.9797 -1.1969 39343TIP3 H288929 10.877 11.582 3.504 0.2672 -0.7902 -0.2355 39344TIP3 OH288930 2.188 4.313 12.863 -0.0947 0.0997 -0.1641 39344TIP3 H188931 2.200 4.227 12.902 -1.8305 -1.0397 -1.9316 39344TIP3 H288932 2.216 4.375 12.930 -0.5536 -1.7971 1.8697 39345TIP3 OH288933 0.433 9.385 13.639 -0.5473 0.3920 0.0767 39345TIP3 H188934 0.523 9.360 13.663 -0.3520 -1.9212 -2.5378 39345TIP3 H288935 0.445 9.452 13.572 -0.6505 -0.7922 -1.1755 39346TIP3 OH288936 5.213 11.336 4.886 0.1229 -0.1603 -0.0196 39346TIP3 H188937 5.210 11.426 4.921 1.9376 0.5179 -1.4292 39346TIP3 H288938 5.169 11.283 4.952 0.6328 1.5196 1.7633 39347TIP3 OH288939 4.436 9.471 4.218 -0.3601 0.4594 1.2405 39347TIP3 H188940 4.377 9.441 4.287 -0.7983 -1.5060 0.0674 39347TIP3 H288941 4.379 9.514 4.155 -0.1439 1.0098 1.4136 39348TIP3 OH288942 11.819 4.530 14.010 -0.2527 0.2496 -0.7915 39348TIP3 H188943 11.763 4.466 13.965 0.1873 0.2844 -1.4057 39348TIP3 H288944 11.816 4.608 13.954 -1.6707 1.1834 0.5077 39349TIP3 OH288945 9.870 5.793 2.151 -0.1301 0.4781 -1.0938 39349TIP3 H188946 9.831 5.762 2.069 -0.0456 -0.4261 -0.8068 39349TIP3 H288947 9.961 5.763 2.147 0.5698 2.5651 -1.7563 39350TIP3 OH288948 4.389 8.804 0.947 0.1731 0.3687 -0.1088 39350TIP3 H188949 4.314 8.839 0.899 0.9314 0.9281 -0.9285 39350TIP3 H288950 4.370 8.711 0.957 -0.3871 0.4038 -0.7859 39351TIP3 OH288951 11.315 6.320 13.962 0.5381 -0.0211 -0.5606 39351TIP3 H188952 11.225 6.307 13.992 0.7546 0.5581 0.4007 39351TIP3 H288953 11.348 6.232 13.945 0.1174 -0.3145 0.1045 39352TIP3 OH288954 7.587 2.441 13.572 0.4212 0.4922 -0.1487 39352TIP3 H188955 7.559 2.530 13.593 -0.5151 0.2945 -0.5076 39352TIP3 H288956 7.603 2.400 13.657 -1.0905 0.4030 0.1148 39353TIP3 OH288957 10.364 0.626 0.655 -0.0399 -0.0668 0.1679 39353TIP3 H188958 10.324 0.706 0.621 0.3849 -1.0839 -3.0961 39353TIP3 H288959 10.290 0.572 0.683 -0.7229 -0.3355 -2.0159 39354TIP3 OH288960 0.879 1.612 11.316 0.5283 -0.4579 -0.2004 39354TIP3 H188961 0.920 1.537 11.359 -1.1676 -1.8542 -0.8835 39354TIP3 H288962 0.905 1.604 11.224 -1.5588 -1.6519 -0.7390 39355TIP3 OH288963 9.716 4.437 12.681 0.3288 0.2320 0.2755 39355TIP3 H188964 9.748 4.408 12.767 -0.3542 -0.3555 0.3427 39355TIP3 H288965 9.621 4.430 12.688 0.2235 1.0515 -0.2328 39356TIP3 OH288966 4.765 0.001 1.233 0.5926 -0.4079 -0.0217 39356TIP3 H188967 4.721 0.050 1.302 1.3813 2.0602 -1.1599 39356TIP3 H288968 4.733 0.039 1.152 0.7056 -2.3313 -1.0382 39357TIP3 OH288969 10.719 3.363 2.271 0.3180 0.3452 -0.5395 39357TIP3 H188970 10.794 3.304 2.261 -0.1902 -0.3114 -0.5465 39357TIP3 H288971 10.715 3.412 2.189 0.6473 0.2792 -0.5957 39358TIP3 OH288972 8.029 10.427 15.384 -0.4983 0.5134 0.1653 39358TIP3 H188973 8.030 10.337 15.417 -0.1067 -0.6133 -2.6712 39358TIP3 H288974 8.116 10.461 15.405 -0.6040 0.2302 1.1375 39359TIP3 OH288975 0.578 4.852 0.821 -0.1626 0.2818 -1.0186 39359TIP3 H188976 0.525 4.789 0.869 0.5875 -0.0895 -0.6532 39359TIP3 H288977 0.543 4.852 0.732 -0.5741 -0.1753 -0.8538 39360TIP3 OH288978 5.146 3.236 3.536 0.2270 -0.1680 0.4843 39360TIP3 H188979 5.182 3.187 3.463 1.4063 0.5748 0.5362 39360TIP3 H288980 5.162 3.181 3.613 -3.1348 -2.0687 0.0123 39361TIP3 OH288981 7.529 5.636 4.353 -0.7011 -0.1387 -0.0423 39361TIP3 H188982 7.482 5.563 4.394 -3.5400 1.2320 -0.6122 39361TIP3 H288983 7.515 5.709 4.413 -0.3581 0.6021 -0.8476 39362TIP3 OH288984 5.821 2.856 3.047 -0.2613 0.3321 -0.4977 39362TIP3 H188985 5.797 2.884 3.136 1.4895 1.4043 -0.3171 39362TIP3 H288986 5.787 2.926 2.990 -0.3119 0.2567 -0.5608 39363TIP3 OH288987 4.745 4.124 12.211 -0.2206 -0.2995 0.3901 39363TIP3 H188988 4.743 4.042 12.161 -0.8427 -0.7648 1.1572 39363TIP3 H288989 4.704 4.188 12.152 -0.7274 -0.7862 0.1993 39364TIP3 OH288990 6.651 5.046 5.606 0.2211 -0.5282 -0.5833 39364TIP3 H188991 6.686 4.963 5.639 0.3392 -1.1265 -2.0838 39364TIP3 H288992 6.635 5.099 5.684 0.7074 -1.7404 0.3751 39365TIP3 OH288993 1.719 0.890 6.519 -0.4354 0.0420 0.6542 39365TIP3 H188994 1.705 0.800 6.547 0.5085 -0.4914 -0.5064 39365TIP3 H288995 1.786 0.884 6.451 0.9143 1.7847 1.7283 39366TIP3 OH288996 11.060 0.127 10.855 -0.6262 0.5929 0.1633 39366TIP3 H188997 11.039 0.193 10.789 -0.6086 0.6577 0.2234 39366TIP3 H288998 11.044 0.043 10.811 1.6024 0.5505 -0.7368 39367TIP3 OH288999 9.462 0.756 2.755 -0.0260 -0.1820 0.1781 39367TIP3 H189000 9.413 0.690 2.706 0.6094 0.0176 -0.7574 39367TIP3 H289001 9.554 0.736 2.737 0.1925 0.5536 0.4346 39368TIP3 OH289002 10.239 0.955 13.408 -0.4099 0.0410 -0.6439 39368TIP3 H189003 10.277 0.974 13.493 -2.6169 -0.9590 0.6364 39368TIP3 H289004 10.223 1.041 13.369 -2.4047 0.6937 1.4003 39369TIP3 OH289005 2.038 10.882 4.732 -0.0799 0.0685 -0.1330 39369TIP3 H189006 2.072 10.813 4.789 0.8368 1.0394 0.5352 39369TIP3 H289007 2.117 10.923 4.694 -0.5248 1.5848 0.5018 39370TIP3 OH289008 9.061 5.071 1.497 0.0470 -0.5468 0.2296 39370TIP3 H189009 9.032 5.065 1.406 0.5028 -0.1148 0.0526 39370TIP3 H289010 9.123 5.144 1.498 0.3886 -0.8365 0.7973 39371TIP3 OH289011 6.523 4.786 3.906 0.4795 0.1962 0.1158 39371TIP3 H189012 6.465 4.723 3.950 0.4688 -0.7298 -1.1684 39371TIP3 H289013 6.473 4.868 3.906 0.0156 -0.0754 0.8162 39372TIP3 OH289014 9.367 9.242 11.712 0.3254 -0.4057 -0.0934 39372TIP3 H189015 9.447 9.281 11.746 1.1804 -0.7328 -1.6797 39372TIP3 H289016 9.388 9.215 11.623 -1.2465 -1.4177 -0.2076 39373TIP3 OH289017 0.120 6.468 5.625 -0.3933 0.2050 -0.1241 39373TIP3 H189018 0.063 6.472 5.548 0.7732 -0.3280 -1.0485 39373TIP3 H289019 0.182 6.540 5.612 -0.3710 0.2992 0.4778 39374TIP3 OH289020 6.306 3.365 3.047 0.0197 0.2189 0.5432 39374TIP3 H189021 6.287 3.311 2.971 1.0313 -0.1786 0.5579 39374TIP3 H289022 6.291 3.455 3.017 -1.6363 -0.0387 0.5107 39375TIP3 OH289023 5.214 12.065 4.149 -0.2483 -0.5281 0.0240 39375TIP3 H189024 5.222 12.051 4.243 0.3837 -2.1043 -0.2218 39375TIP3 H289025 5.120 12.055 4.131 -0.2109 -1.5545 0.3258 39376TIP3 OH289026 7.416 4.420 12.387 0.0079 -0.1662 -0.1869 39376TIP3 H189027 7.411 4.418 12.291 2.6642 -1.8624 -0.3993 39376TIP3 H289028 7.468 4.498 12.406 -0.9001 0.4189 -0.0850 39377TIP3 OH289029 1.106 1.431 4.571 -0.0491 0.4040 -0.2205 39377TIP3 H189030 1.024 1.478 4.584 -1.4726 -1.7833 -0.7512 39377TIP3 H289031 1.089 1.343 4.605 1.2800 -0.7760 -2.3330 39378TIP3 OH289032 10.305 12.097 11.447 -0.2004 -0.3678 0.5312 39378TIP3 H189033 10.209 12.093 11.451 -0.5854 3.8138 0.3155 39378TIP3 H289034 10.324 0.022 11.367 2.1019 -0.6304 0.8513 39379TIP3 OH289035 5.858 3.761 0.408 -0.1499 0.1452 -0.4163 39379TIP3 H189036 5.889 3.672 0.389 -0.0743 0.5837 -2.6102 39379TIP3 H289037 5.847 3.763 0.503 -0.8616 -2.4326 -0.3777 39380TIP3 OH289038 9.795 7.142 11.679 -0.2763 0.0393 -0.3082 39380TIP3 H189039 9.736 7.066 11.674 0.5113 -0.6953 1.0126 39380TIP3 H289040 9.811 7.154 11.772 2.5114 -0.5139 -0.6161 39381TIP3 OH289041 0.698 4.567 0.728 -0.1838 0.7888 -0.1493 39381TIP3 H189042 0.639 4.624 0.778 1.0784 1.3401 0.7557 39381TIP3 H289043 0.727 4.501 0.791 -0.1057 0.3024 -0.6855 39382TIP3 OH289044 10.022 0.074 11.458 -0.3310 0.3942 0.7886 39382TIP3 H189045 10.069 0.150 11.423 -0.5645 0.5682 0.8467 39382TIP3 H289046 10.036 0.005 11.393 -1.6285 1.0068 -0.1882 39383TIP3 OH289047 7.573 1.165 10.531 0.1584 0.0793 -0.5297 39383TIP3 H189048 7.530 1.107 10.468 -1.0259 -0.1547 0.4543 39383TIP3 H289049 7.582 1.248 10.484 0.1894 -0.3596 -1.3293 39384TIP3 OH289050 5.631 3.006 4.547 0.0314 -0.1707 0.5237 39384TIP3 H189051 5.564 3.058 4.501 -0.6170 -1.7290 -0.3691 39384TIP3 H289052 5.653 2.936 4.485 2.3912 0.1912 0.8611 39385TIP3 OH289053 11.632 3.756 12.788 -0.2619 -0.5075 0.5401 39385TIP3 H189054 11.670 3.679 12.831 -1.0738 -0.9243 0.5321 39385TIP3 H289055 11.697 3.781 12.723 0.2993 -0.7997 0.9774 39386TIP3 OH289056 10.757 3.653 0.213 0.5274 0.1667 0.4297 39386TIP3 H189057 10.825 3.686 0.155 -0.8855 2.0873 -0.2797 39386TIP3 H289058 10.717 3.733 0.250 0.2102 -0.9421 2.6751 39387TIP3 OH289059 6.608 0.615 9.854 0.0829 0.3904 -0.1408 39387TIP3 H189060 6.515 0.634 9.849 -0.1729 -0.0047 2.1824 39387TIP3 H289061 6.639 0.660 9.932 0.8766 -2.8410 1.6166 39388TIP3 OH289062 11.867 0.569 13.593 0.6757 0.3381 -0.1554 39388TIP3 H189063 11.930 0.544 13.661 0.4494 -0.6533 -0.3025 39388TIP3 H289064 11.812 0.492 13.581 -0.6109 1.2123 0.0022 39389TIP3 OH289065 10.873 0.497 1.316 -0.9420 -0.4901 0.5784 39389TIP3 H189066 10.846 0.538 1.398 -1.1466 -1.3140 0.9345 39389TIP3 H289067 10.820 0.540 1.249 -1.1859 -0.2042 0.9480 39390TIP3 OH289068 4.842 3.572 11.587 -0.1800 0.0836 -0.5598 39390TIP3 H189069 4.785 3.559 11.663 1.2854 0.2344 0.6225 39390TIP3 H289070 4.925 3.534 11.613 1.5731 3.5183 -0.5006 39391TIP3 OH289071 10.575 11.829 1.302 0.2853 -0.2074 0.1494 39391TIP3 H189072 10.608 11.740 1.293 0.4762 -0.4508 2.5518 39391TIP3 H289073 10.644 11.884 1.265 0.3770 -1.0230 -0.9175 39392TIP3 OH289074 2.359 3.355 1.534 -0.0116 0.2724 0.4725 39392TIP3 H189075 2.295 3.399 1.478 -0.4253 1.2781 1.6919 39392TIP3 H289076 2.308 3.323 1.608 0.0534 -3.3557 -0.8479 39393TIP3 OH289077 10.215 8.427 13.245 0.1909 -0.8183 0.0103 39393TIP3 H189078 10.169 8.476 13.313 -1.2827 -2.3633 0.1981 39393TIP3 H289079 10.294 8.395 13.288 0.8477 0.7993 0.0633 39394TIP3 OH289080 2.665 7.662 12.436 -0.1425 0.6332 -0.1021 39394TIP3 H189081 2.664 7.677 12.530 0.3921 3.0224 -0.3930 39394TIP3 H289082 2.719 7.585 12.423 1.9335 1.7440 1.4255 39395TIP3 OH289083 3.232 7.651 1.578 0.6110 0.3977 0.4922 39395TIP3 H189084 3.153 7.672 1.529 2.1796 2.6926 -1.2450 39395TIP3 H289085 3.207 7.578 1.635 -2.4118 0.3502 -0.7643 39396TIP3 OH289086 5.024 11.577 3.068 -0.3270 -0.2696 -0.1531 39396TIP3 H189087 5.031 11.643 2.998 -1.6409 -2.3709 -2.4007 39396TIP3 H289088 5.093 11.514 3.048 0.5524 0.0346 1.6631 39397TIP3 OH289089 6.566 0.041 8.591 -0.5004 0.0169 0.6926 39397TIP3 H189090 6.580 12.074 8.618 0.5141 -0.1022 -0.1621 39397TIP3 H289091 6.487 0.038 8.537 0.6904 -0.7796 -1.1195 39398TIP3 OH289092 10.275 1.449 4.355 0.1263 -0.0067 0.1524 39398TIP3 H189093 10.271 1.534 4.311 0.4755 0.2104 0.5323 39398TIP3 H289094 10.296 1.470 4.446 -2.3595 -0.3256 0.8780 39399TIP3 OH289095 7.682 7.455 10.639 0.0729 -0.0617 -0.4364 39399TIP3 H189096 7.622 7.505 10.695 -1.3628 1.1692 -2.8944 39399TIP3 H289097 7.755 7.515 10.623 -0.0576 0.0219 -0.7352 39400TIP3 OH289098 11.034 6.452 14.488 0.0667 -0.6263 0.4519 39400TIP3 H189099 10.944 6.424 14.505 -0.2390 -0.0106 -0.1051 39400TIP3 H289100 11.033 6.546 14.505 0.3676 -0.4452 -0.4856 39401TIP3 OH289101 5.770 1.712 2.491 -0.8130 -0.0710 0.3157 39401TIP3 H189102 5.842 1.772 2.511 -0.6417 0.2571 -1.1605 39401TIP3 H289103 5.701 1.735 2.553 -0.1131 0.4694 0.9077 39402TIP3 OH289104 0.778 10.810 5.502 -0.3014 0.1498 0.0231 39402TIP3 H189105 0.827 10.800 5.584 2.4743 -0.3805 -1.5680 39402TIP3 H289106 0.772 10.721 5.467 0.6238 0.6259 -1.4153 39403TIP3 OH289107 0.762 9.056 10.046 0.0461 0.2749 -0.2825 39403TIP3 H189108 0.818 9.082 10.119 -0.2710 0.2976 -0.0429 39403TIP3 H289109 0.808 8.983 10.005 -0.3539 -0.5394 0.6775 39404TIP3 OH289110 11.087 12.053 0.286 0.2673 0.4428 0.2580 39404TIP3 H189111 10.994 12.030 0.294 0.1779 0.4766 -0.5991 39404TIP3 H289112 11.107 12.100 0.367 0.0247 -1.1732 1.3145 39405TIP3 OH289113 9.075 11.373 10.731 -0.0003 -0.0416 -0.2076 39405TIP3 H189114 9.002 11.403 10.677 -0.2699 -0.7468 -0.2445 39405TIP3 H289115 9.149 11.370 10.670 0.2586 1.3830 -0.0064 39406TIP3 OH289116 12.072 4.933 0.459 -0.7231 -0.6835 0.2287 39406TIP3 H189117 0.030 4.960 0.419 -0.1163 -2.0701 0.4613 39406TIP3 H289118 12.036 4.868 0.398 -1.4830 -0.3223 0.2864 39407TIP3 OH289119 7.270 3.957 4.453 0.2604 -0.3002 0.5112 39407TIP3 H189120 7.309 3.976 4.368 -0.1372 0.5031 0.5011 39407TIP3 H289121 7.333 3.900 4.496 1.3373 0.7985 0.4086 39408TIP3 OH289122 5.554 2.146 0.902 -0.4829 0.1174 0.3290 39408TIP3 H189123 5.601 2.114 0.825 0.8409 2.3476 0.1380 39408TIP3 H289124 5.462 2.138 0.879 -0.1650 -1.1355 -0.6507 39409TIP3 OH289125 6.801 0.666 0.301 -0.1603 0.2800 -0.8172 39409TIP3 H189126 6.762 0.752 0.283 0.5545 0.8779 0.4134 39409TIP3 H289127 6.895 0.682 0.301 -0.0562 0.1180 2.1946 39410TIP3 OH289128 1.109 0.160 14.195 -0.1513 -0.1923 0.0826 39410TIP3 H189129 1.147 0.076 14.168 -0.4960 0.3513 -2.3882 39410TIP3 H289130 1.023 0.162 14.152 -0.0486 1.5017 -0.1115 39411TIP3 OH289131 7.117 10.743 10.939 0.4312 -0.5679 -0.0980 39411TIP3 H189132 7.201 10.749 10.985 -0.1084 -1.2920 1.0419 39411TIP3 H289133 7.053 10.728 11.009 -0.5446 -0.8453 -1.0234 39412TIP3 OH289134 9.408 3.333 9.868 -0.4306 0.0058 -0.2801 39412TIP3 H189135 9.371 3.399 9.810 -0.7444 0.7472 0.7320 39412TIP3 H289136 9.360 3.344 9.950 0.1864 -0.8301 0.2101 39413TIP3 OH289137 1.752 9.321 0.579 -0.1529 -0.2506 -0.4063 39413TIP3 H189138 1.844 9.348 0.579 -0.3024 0.2800 0.0893 39413TIP3 H289139 1.703 9.403 0.573 -0.5965 -0.5066 -0.3361 39414TIP3 OH289140 2.300 3.993 12.023 -0.4480 -0.1773 -0.7430 39414TIP3 H189141 2.337 4.074 11.988 1.5139 -0.1559 1.1551 39414TIP3 H289142 2.317 3.927 11.956 -0.3738 0.5870 -1.4936 39415TIP3 OH289143 4.580 11.043 10.351 -0.0683 -0.4678 0.7275 39415TIP3 H189144 4.553 10.955 10.328 2.3884 -0.9459 -0.6587 39415TIP3 H289145 4.553 11.097 10.277 -0.9491 -0.1516 1.2642 39416TIP3 OH289146 4.019 8.167 14.639 0.6293 0.0525 -0.1729 39416TIP3 H189147 3.954 8.105 14.605 0.3697 -0.2763 0.8961 39416TIP3 H289148 4.092 8.160 14.578 -0.0056 -0.1812 -0.9233 39417TIP3 OH289149 3.959 1.981 14.487 -0.7600 -0.2994 0.2739 39417TIP3 H189150 3.891 2.023 14.435 -0.4723 0.6464 0.6392 39417TIP3 H289151 4.020 1.946 14.422 -0.8718 0.0706 -0.0366 39418TIP3 OH289152 8.462 8.455 5.383 0.7326 0.1316 -0.0998 39418TIP3 H189153 8.447 8.361 5.387 0.0911 0.2217 -0.3385 39418TIP3 H289154 8.544 8.464 5.334 0.0491 -0.2506 -1.3651 39419TIP3 OH289155 10.235 0.068 9.599 -0.2751 -0.9739 0.0125 39419TIP3 H189156 10.186 12.113 9.573 -1.0314 -1.3800 2.4095 39419TIP3 H289157 10.326 0.046 9.582 -0.4493 -2.5252 0.8719 39420TIP3 OH289158 1.259 4.150 1.256 -0.1333 -0.3848 0.4709 39420TIP3 H189159 1.235 4.058 1.243 -0.9972 -0.0863 -0.1216 39420TIP3 H289160 1.199 4.181 1.324 -1.9424 0.5155 -1.4015 39421TIP3 OH289161 7.430 2.175 3.944 -0.4993 -0.2805 0.2181 39421TIP3 H189162 7.502 2.230 3.974 -0.9530 1.1866 -1.2416 39421TIP3 H289163 7.372 2.234 3.897 -0.7810 -2.0751 -1.8673 39422TIP3 OH289164 2.078 9.288 13.659 -0.2437 -0.8684 0.1475 39422TIP3 H189165 2.075 9.213 13.599 -0.2509 -0.1319 -0.7966 39422TIP3 H289166 2.151 9.341 13.627 -0.6749 -0.1230 0.3743 39423TIP3 OH289167 12.123 12.038 1.814 -0.6462 0.1009 0.0670 39423TIP3 H189168 0.046 11.961 1.848 -1.0109 0.4596 1.4807 39423TIP3 H289169 0.066 12.106 1.811 -0.0871 -0.4835 -2.1345 39424TIP3 OH289170 8.324 2.501 10.859 0.0327 -0.6427 0.3621 39424TIP3 H189171 8.401 2.520 10.912 0.0446 -0.6728 0.3550 39424TIP3 H289172 8.353 2.434 10.798 -0.4880 -1.9970 1.5538 39425TIP3 OH289173 5.042 3.041 10.831 0.0969 -0.5144 -0.5114 39425TIP3 H189174 5.104 3.052 10.758 0.0095 -3.1937 -1.1007 39425TIP3 H289175 5.062 3.113 10.890 3.6922 -1.0944 -0.7766 39426TIP3 OH289176 5.647 0.709 5.636 -0.5298 0.2445 0.1692 39426TIP3 H189177 5.579 0.769 5.604 -1.8641 -1.1230 0.2993 39426TIP3 H289178 5.665 0.652 5.561 1.0072 1.0145 -0.0740 39427TIP3 OH289179 6.220 2.660 13.755 0.4812 0.3552 -0.6026 39427TIP3 H189180 6.289 2.596 13.739 -1.0567 -2.1154 1.8368 39427TIP3 H289181 6.139 2.614 13.736 -0.6650 2.1133 -0.2192 39428TIP3 OH289182 9.387 4.425 12.070 -0.5596 0.0523 -0.4381 39428TIP3 H189183 9.368 4.415 12.163 -1.1279 0.0560 -0.5505 39428TIP3 H289184 9.468 4.476 12.067 -1.7899 2.1518 0.0317 39429TIP3 OH289185 0.832 1.182 9.563 -0.1785 -0.2957 0.6018 39429TIP3 H189186 0.877 1.112 9.610 0.9133 -0.5419 -0.7755 39429TIP3 H289187 0.868 1.263 9.600 0.4736 -0.4816 0.3722 39430TIP3 OH289188 6.031 0.182 11.605 -0.1821 0.1751 -0.1466 39430TIP3 H189189 5.991 0.236 11.537 0.4502 -0.9989 -1.5255 39430TIP3 H289190 5.959 0.159 11.663 -1.1330 -0.2394 -1.4332 39431TIP3 OH289191 4.728 3.442 14.337 -0.6002 0.1063 0.9292 39431TIP3 H189192 4.633 3.452 14.340 -0.6919 -0.3916 0.1984 39431TIP3 H289193 4.759 3.471 14.422 -1.4993 -0.5578 1.4950 39432TIP3 OH289194 7.650 5.087 14.815 -0.5539 -0.4370 -0.1517 39432TIP3 H189195 7.690 5.106 14.901 0.2421 -1.7316 -0.2038 39432TIP3 H289196 7.593 5.162 14.798 0.2012 0.4293 0.9531 39433TIP3 OH289197 5.814 3.592 1.174 -0.0174 0.0853 -0.0186 39433TIP3 H189198 5.807 3.681 1.209 -1.0945 -0.2316 0.6177 39433TIP3 H289199 5.903 3.565 1.196 0.2595 0.9376 -0.0549 39434TIP3 OH289200 10.408 9.492 0.801 0.1605 -0.1191 0.9135 39434TIP3 H189201 10.398 9.409 0.848 3.1381 0.2735 2.4351 39434TIP3 H289202 10.319 9.527 0.796 -1.3470 -3.7256 -0.5504 39435TIP3 OH289203 5.643 8.961 15.138 -0.0060 -0.4790 0.1557 39435TIP3 H189204 5.662 9.052 15.162 -1.7736 -0.0769 0.1948 39435TIP3 H289205 5.619 8.966 15.045 0.0098 -0.9219 0.1276 39436TIP3 OH289206 6.204 3.529 11.362 -0.4146 0.3554 -0.1731 39436TIP3 H189207 6.223 3.505 11.271 -1.0539 0.6364 -0.3872 39436TIP3 H289208 6.124 3.580 11.356 -0.1273 0.8876 0.4861 39437TIP3 OH289209 7.717 7.443 1.005 -0.1918 -0.1883 -0.1348 39437TIP3 H189210 7.741 7.395 1.085 1.4202 -0.2495 -0.6086 39437TIP3 H289211 7.712 7.376 0.937 -0.5939 -0.0188 -0.2726 39438TIP3 OH289212 2.368 6.181 0.244 -0.6642 -0.7722 -0.3522 39438TIP3 H189213 2.444 6.238 0.248 -0.1929 -1.3378 -0.9764 39438TIP3 H289214 2.402 6.093 0.258 -1.2370 -1.0060 -0.3710 39439TIP3 OH289215 11.146 6.054 13.664 -0.9304 -0.9739 -0.4794 39439TIP3 H189216 11.227 6.022 13.626 -1.4376 -0.5974 -1.9690 39439TIP3 H289217 11.090 6.074 13.588 -1.8769 0.1375 0.4610 39440TIP3 OH289218 9.734 1.046 13.476 -0.3814 -0.5093 0.4076 39440TIP3 H189219 9.818 1.093 13.479 -0.1449 -0.8170 -0.9584 39440TIP3 H289220 9.694 1.074 13.394 -0.2594 -2.6460 -0.4212 39441TIP3 OH289221 0.284 6.544 1.829 0.0245 -0.2576 0.5489 39441TIP3 H189222 0.231 6.597 1.769 1.8641 -0.3881 -1.3143 39441TIP3 H289223 0.329 6.607 1.884 -0.6493 -0.0780 0.9052 39442TIP3 OH289224 1.194 8.989 2.162 0.2280 -0.1913 0.4709 39442TIP3 H189225 1.134 8.914 2.161 -0.0185 0.0053 0.1812 39442TIP3 H289226 1.269 8.959 2.213 -0.8021 0.0772 2.2439 39443TIP3 OH289227 11.508 10.633 9.843 -0.1137 0.5745 -0.1399 39443TIP3 H189228 11.529 10.653 9.751 -0.2446 1.7671 0.0807 39443TIP3 H289229 11.464 10.711 9.875 -1.0126 -0.2360 0.6520 39444TIP3 OH289230 8.339 1.151 10.754 0.2010 0.1632 0.5373 39444TIP3 H189231 8.285 1.124 10.828 -2.0694 -0.4701 -1.2431 39444TIP3 H289232 8.390 1.073 10.732 -1.3826 -0.6572 -0.4045 39445TIP3 OH289233 8.542 2.632 4.890 0.3105 -0.1347 -0.0527 39445TIP3 H189234 8.614 2.658 4.831 1.1207 0.9870 1.3552 39445TIP3 H289235 8.582 2.569 4.950 -0.3820 -0.9162 -0.4031 39446TIP3 OH289236 7.476 5.076 14.040 0.4515 -0.3428 0.3553 39446TIP3 H189237 7.489 5.102 14.131 -0.8504 0.8369 0.2417 39446TIP3 H289238 7.544 5.123 13.991 0.3962 -0.0248 0.5831 39447TIP3 OH289239 3.306 4.772 11.447 -0.6206 0.3669 0.0820 39447TIP3 H189240 3.289 4.845 11.507 1.6103 1.3789 -0.4174 39447TIP3 H289241 3.349 4.813 11.372 0.1226 -1.3768 -0.4900 39448TIP3 OH289242 11.738 3.553 13.564 0.1675 0.0264 0.3760 39448TIP3 H189243 11.689 3.482 13.605 0.7794 0.0683 1.1967 39448TIP3 H289244 11.777 3.513 13.486 -0.6772 -0.1527 0.0333 39449TIP3 OH289245 4.359 4.378 1.771 -0.1632 0.2743 0.3853 39449TIP3 H189246 4.421 4.321 1.816 1.9074 2.0287 -0.1269 39449TIP3 H289247 4.285 4.320 1.750 1.8345 -2.2495 -0.1797 39450TIP3 OH289248 10.250 3.990 5.136 0.5749 -0.4775 0.2586 39450TIP3 H189249 10.252 4.046 5.059 0.1572 2.7422 2.3878 39450TIP3 H289250 10.338 3.995 5.172 -0.0870 0.9726 1.8083 39451TIP3 OH289251 0.825 0.905 11.015 0.1880 -0.0799 0.2537 39451TIP3 H189252 0.905 0.946 10.981 0.5195 0.6692 1.8686 39451TIP3 H289253 0.754 0.958 10.979 0.5498 0.9997 1.0728 39452TIP3 OH289254 6.159 9.787 12.932 -0.6226 0.6824 -0.0477 39452TIP3 H189255 6.131 9.742 12.852 -0.4419 -0.9476 0.7686 39452TIP3 H289256 6.117 9.873 12.927 -1.7940 0.0848 -1.1880 39453TIP3 OH289257 1.340 2.590 2.472 0.2044 0.5790 0.0985 39453TIP3 H189258 1.435 2.580 2.462 -0.0253 0.7582 -3.2536 39453TIP3 H289259 1.303 2.522 2.416 -1.6149 1.9592 -0.4555 39454TIP3 OH289260 9.486 3.438 3.322 0.6940 0.2158 -0.0714 39454TIP3 H189261 9.555 3.441 3.388 -1.1674 0.5279 1.9509 39454TIP3 H289262 9.446 3.352 3.332 0.0947 0.4368 -0.4983 39455TIP3 OH289263 5.667 8.394 12.426 -0.1631 0.3502 -0.2502 39455TIP3 H189264 5.633 8.388 12.516 -0.6740 0.7875 -0.4072 39455TIP3 H289265 5.675 8.303 12.398 -0.6155 0.2223 0.0156 39456TIP3 OH289266 5.899 1.432 10.824 0.0434 -0.2195 -0.0865 39456TIP3 H189267 5.902 1.340 10.852 1.0116 -0.7803 -1.9028 39456TIP3 H289268 5.985 1.449 10.786 0.7745 2.1986 2.3002 39457TIP3 OH289269 12.122 7.218 12.686 -0.6003 0.0308 0.3494 39457TIP3 H189270 0.069 7.226 12.750 0.1977 -0.2962 -0.4684 39457TIP3 H289271 12.048 7.184 12.736 -0.0143 -0.1546 1.1068 39458TIP3 OH289272 9.392 11.623 5.592 0.5119 0.0841 0.0716 39458TIP3 H189273 9.449 11.547 5.582 1.1188 -0.2422 4.1496 39458TIP3 H289274 9.317 11.589 5.642 -0.8472 1.5287 -0.9148 39459TIP3 OH289275 7.728 5.231 2.047 -0.5148 0.0963 0.0859 39459TIP3 H189276 7.775 5.149 2.030 0.6292 1.1358 -2.2308 39459TIP3 H289277 7.731 5.241 2.142 2.1868 -0.9377 0.1939 39460TIP3 OH289278 11.432 10.222 15.092 0.0541 -0.2709 0.3187 39460TIP3 H189279 11.445 10.302 15.041 -0.1161 -2.0134 -2.6981 39460TIP3 H289280 11.338 10.220 15.110 0.1787 0.5741 1.1097 39461TIP3 OH289281 1.271 3.606 12.472 0.0060 0.2758 -0.5805 39461TIP3 H189282 1.293 3.519 12.503 0.9306 1.2154 1.6526 39461TIP3 H289283 1.184 3.624 12.508 -1.3079 -0.5724 -3.0913 39462TIP3 OH289284 9.046 12.026 2.160 -0.0350 -0.1067 0.0027 39462TIP3 H189285 8.956 12.048 2.188 -0.1727 0.2951 -0.7404 39462TIP3 H289286 9.059 11.936 2.190 -0.6768 -0.1581 0.1430 39463TIP3 OH289287 11.036 6.707 11.055 -0.3805 0.2724 0.4696 39463TIP3 H189288 11.056 6.620 11.091 -0.9997 0.6197 1.7243 39463TIP3 H289289 11.034 6.694 10.961 0.9124 -0.7784 0.5531 39464TIP3 OH289290 6.691 9.827 4.700 -0.0538 -0.7148 -0.0969 39464TIP3 H189291 6.783 9.851 4.690 -0.2368 0.7424 1.2026 39464TIP3 H289292 6.644 9.909 4.683 -1.0296 -1.1866 0.2590 39465TIP3 OH289293 11.678 9.556 13.750 -0.4874 -0.0611 -0.2687 39465TIP3 H189294 11.725 9.626 13.796 -0.5158 0.2144 -0.6516 39465TIP3 H289295 11.601 9.539 13.803 0.5862 -1.2968 0.9838 39466TIP3 OH289296 8.904 3.811 13.987 0.2578 -0.4198 1.0479 39466TIP3 H189297 8.976 3.752 14.009 0.0559 -0.6587 1.0640 39466TIP3 H289298 8.882 3.853 14.071 1.4993 0.9173 0.7500 39467TIP3 OH289299 8.159 10.620 4.273 0.9565 0.5932 0.4029 39467TIP3 H189300 8.092 10.668 4.321 -2.9214 -2.9908 -0.7858 39467TIP3 H289301 8.197 10.561 4.339 -1.8716 -1.8646 0.0253 39468TIP3 OH289302 0.545 9.025 4.639 -0.1095 0.2823 -0.0649 39468TIP3 H189303 0.634 9.010 4.669 0.2249 -1.1597 -1.5947 39468TIP3 H289304 0.493 8.958 4.684 0.4126 -1.9661 -2.5210 39469TIP3 OH289305 8.239 3.332 2.088 0.0857 -0.3146 -0.0022 39469TIP3 H189306 8.199 3.278 2.157 0.4116 -1.0316 -0.3589 39469TIP3 H289307 8.191 3.309 2.009 -0.0462 0.2399 -0.0877 39470TIP3 OH289308 9.845 0.865 10.246 0.1242 -0.0156 0.3374 39470TIP3 H189309 9.767 0.876 10.192 1.6484 -0.6251 -2.1090 39470TIP3 H289310 9.860 0.951 10.285 0.1013 1.0072 -1.8105 39471TIP3 OH289311 8.699 0.529 15.052 0.0009 0.8232 -0.1901 39471TIP3 H189312 8.756 0.550 14.978 0.0284 1.3706 -0.0210 39471TIP3 H289313 8.614 0.513 15.012 0.3818 -0.5328 -0.4959 39472TIP3 OH289314 7.136 1.585 10.506 -0.0643 -0.1996 0.3864 39472TIP3 H189315 7.062 1.585 10.446 -1.2504 -0.1398 1.7853 39472TIP3 H289316 7.098 1.561 10.591 1.7558 -1.4943 0.8902 39473TIP3 OH289317 0.372 9.506 11.894 0.2667 0.2075 -0.5221 39473TIP3 H189318 0.468 9.504 11.899 0.3913 1.5780 -1.6704 39473TIP3 H289319 0.348 9.416 11.870 1.1498 -0.4814 1.0520 39474TIP3 OH289320 0.353 1.477 5.089 0.1795 -0.4328 -0.4419 39474TIP3 H189321 0.443 1.444 5.085 0.5282 0.4730 -0.1561 39474TIP3 H289322 0.351 1.549 5.026 -0.4389 -0.6613 -0.6880 39475TIP3 OH289323 8.217 3.420 12.861 -0.2246 0.1974 0.2180 39475TIP3 H189324 8.198 3.424 12.954 0.7722 -1.5195 0.5394 39475TIP3 H289325 8.139 3.379 12.823 -0.5559 0.7316 0.3133 39476TIP3 OH289326 1.713 6.285 11.920 0.6263 -0.0937 -0.0600 39476TIP3 H189327 1.793 6.242 11.952 -0.0984 -1.0173 0.5837 39476TIP3 H289328 1.654 6.213 11.900 -0.6846 0.5831 1.1687 39477TIP3 OH289329 6.847 1.407 2.635 -0.1974 0.0170 -0.7807 39477TIP3 H189330 6.817 1.498 2.636 -0.2975 0.1238 3.6038 39477TIP3 H289331 6.767 1.355 2.643 0.0755 -0.1430 1.4430 39478TIP3 OH289332 2.554 2.341 10.770 0.1067 0.0603 -0.6088 39478TIP3 H189333 2.565 2.266 10.712 1.5926 2.0836 -3.1643 39478TIP3 H289334 2.637 2.348 10.818 -0.4532 -0.5377 0.4986 39479TIP3 OH289335 10.334 0.452 1.246 -0.0950 -0.2457 0.6377 39479TIP3 H189336 10.380 0.477 1.166 0.8123 -0.2372 1.1528 39479TIP3 H289337 10.395 0.396 1.293 -0.9838 -1.0245 0.8963 39480TIP3 OH289338 6.181 8.049 14.872 0.4027 -0.2943 -0.1782 39480TIP3 H189339 6.106 8.092 14.914 1.6723 3.6389 -1.4933 39480TIP3 H289340 6.148 8.023 14.786 0.2032 0.3605 -0.3101 39481TIP3 OH289341 1.424 4.511 10.575 -0.2443 -0.5220 -0.5675 39481TIP3 H189342 1.498 4.506 10.515 -0.6897 1.6010 -1.3973 39481TIP3 H289343 1.458 4.556 10.652 -0.7891 1.2228 -1.2868 39482TIP3 OH289344 4.745 7.779 13.128 0.3065 -0.2732 -0.1481 39482TIP3 H189345 4.811 7.831 13.174 -0.5494 1.7371 -1.0704 39482TIP3 H289346 4.739 7.819 13.041 -0.3636 -1.9914 -0.9596 39483TIP3 OH289347 3.796 5.556 0.842 0.3160 0.4102 -0.7941 39483TIP3 H189348 3.721 5.611 0.818 0.8304 1.1104 -0.8235 39483TIP3 H289349 3.866 5.618 0.862 0.7629 -0.2297 -0.3402 39484TIP3 OH289350 3.250 2.660 13.553 -0.2073 -0.2064 0.1286 39484TIP3 H189351 3.220 2.626 13.468 -0.3394 0.6320 -0.1640 39484TIP3 H289352 3.339 2.691 13.536 0.7661 -2.3248 0.8998 39485TIP3 OH289353 0.255 7.654 2.767 0.4834 0.4091 -0.0123 39485TIP3 H189354 0.326 7.651 2.703 -0.6563 -0.4690 -1.2804 39485TIP3 H289355 0.270 7.577 2.823 -1.5507 -2.1693 -2.6935 39486TIP3 OH289356 7.894 2.996 4.886 -0.0961 0.4245 0.3618 39486TIP3 H189357 7.845 3.009 4.805 1.2076 -0.3425 -0.5844 39486TIP3 H289358 7.896 2.901 4.898 0.3430 0.4957 0.8891 39487TIP3 OH289359 0.163 10.510 9.896 -0.2025 -0.4241 -0.0342 39487TIP3 H189360 0.173 10.597 9.858 -0.0622 -0.2135 0.4800 39487TIP3 H289361 0.070 10.505 9.920 -0.4507 -0.8214 -1.0319 39488TIP3 OH289362 9.158 2.943 3.365 0.4384 -0.1440 -0.2274 39488TIP3 H189363 9.186 2.954 3.455 0.8172 0.2204 -0.3880 39488TIP3 H289364 9.208 2.868 3.332 2.2045 1.2564 -0.8944 39489TIP3 OH289365 0.962 7.169 11.600 -0.2520 0.1025 0.0949 39489TIP3 H189366 1.034 7.109 11.580 0.4538 0.0979 2.3536 39489TIP3 H289367 0.884 7.114 11.599 -0.0399 -0.2098 -0.8021 39490TIP3 OH289368 3.098 9.911 14.171 0.2515 0.4990 -0.0530 39490TIP3 H189369 3.132 9.870 14.251 -0.6000 -0.6118 -0.2508 39490TIP3 H289370 3.053 9.989 14.203 0.4871 0.4243 0.4901 39491TIP3 OH289371 5.354 6.293 13.687 -0.5160 -0.3256 -0.0830 39491TIP3 H189372 5.369 6.379 13.648 -1.2045 -0.3922 -0.5113 39491TIP3 H289373 5.324 6.239 13.614 -2.4419 -0.2974 0.6339 39492TIP3 OH289374 4.372 4.803 15.224 -0.6340 0.1552 0.1220 39492TIP3 H189375 4.339 4.836 15.308 0.7482 -0.8289 1.1062 39492TIP3 H289376 4.467 4.804 15.234 -0.4709 -0.8101 -1.1010 39493TIP3 OH289377 1.710 2.313 0.166 0.0921 0.3059 0.1635 39493TIP3 H189378 1.632 2.366 0.179 -0.2125 -0.2199 0.5132 39493TIP3 H289379 1.753 2.311 0.251 -1.5834 -2.6247 1.0648 39494TIP3 OH289380 10.591 6.872 11.870 0.0046 0.0503 -0.4601 39494TIP3 H189381 10.552 6.913 11.793 -1.3686 0.8743 0.6598 39494TIP3 H289382 10.520 6.821 11.909 0.3920 0.4916 0.8574 39495TIP3 OH289383 7.577 9.082 14.271 0.3700 -0.1313 -0.1902 39495TIP3 H189384 7.591 8.988 14.280 -0.2610 -0.1598 0.5803 39495TIP3 H289385 7.573 9.096 14.176 -0.2918 -1.0064 -0.3083 39496TIP3 OH289386 3.234 5.173 12.804 -0.6814 0.1211 -0.1727 39496TIP3 H189387 3.183 5.139 12.730 -2.5243 2.3045 -0.0081 39496TIP3 H289388 3.313 5.119 12.805 -0.9262 -0.4856 -3.2532 39497TIP3 OH289389 7.877 4.238 12.536 -0.3177 0.6448 -0.1775 39497TIP3 H189390 7.798 4.183 12.534 1.8002 -2.6439 -0.6657 39497TIP3 H289391 7.900 4.250 12.444 1.3121 -1.0289 -0.0481 39498TIP3 OH289392 2.946 0.059 2.664 0.4027 0.1246 -0.4315 39498TIP3 H189393 3.021 0.116 2.682 -0.1424 0.3239 1.4080 39498TIP3 H289394 2.976 12.095 2.688 0.3701 0.0331 -0.7133 39499TIP3 OH289395 2.091 10.764 1.786 0.0648 0.4147 0.0640 39499TIP3 H189396 1.997 10.747 1.798 0.3010 -0.1546 1.1898 39499TIP3 H289397 2.134 10.714 1.855 1.2918 -0.2229 -1.1150 39500TIP3 OH289398 11.576 5.389 5.112 -0.8104 -0.3141 -0.1837 39500TIP3 H189399 11.493 5.392 5.064 0.3727 0.0862 -2.3559 39500TIP3 H289400 11.627 5.463 5.077 0.6617 -0.8469 0.7213 39501TIP3 OH289401 7.790 11.409 2.621 -0.2829 0.0676 0.1768 39501TIP3 H189402 7.779 11.411 2.716 -0.4062 -1.6628 0.2221 39501TIP3 H289403 7.868 11.356 2.607 -1.6389 -1.7922 -0.7419 39502TIP3 OH289404 9.706 0.789 12.129 0.0388 -0.8462 0.2684 39502TIP3 H189405 9.723 0.713 12.184 3.9758 -0.5362 -0.2342 39502TIP3 H289406 9.721 0.757 12.040 0.7734 0.2620 -0.0245 39503TIP3 OH289407 0.301 2.899 3.549 0.0142 -0.0344 0.3237 39503TIP3 H189408 0.214 2.879 3.584 -0.0082 0.7545 0.7344 39503TIP3 H289409 0.361 2.841 3.597 -0.1307 0.3575 0.9826 39504TIP3 OH289410 10.912 7.295 2.395 0.3648 0.2131 -0.1125 39504TIP3 H189411 10.990 7.313 2.343 0.2268 2.2674 0.2819 39504TIP3 H289412 10.839 7.305 2.333 0.2253 2.2614 0.3057 39505TIP3 OH289413 11.777 11.404 4.203 0.2310 -0.2407 0.0650 39505TIP3 H189414 11.765 11.427 4.295 -0.1590 0.2553 -0.1007 39505TIP3 H289415 11.834 11.473 4.169 -2.7057 1.8816 -0.9667 39506TIP3 OH289416 4.787 11.702 12.869 -0.0174 0.0780 0.1105 39506TIP3 H189417 4.699 11.733 12.847 -0.2090 -0.6324 -0.1807 39506TIP3 H289418 4.845 11.773 12.843 -0.4325 0.1507 -0.6629 39507TIP3 OH289419 4.509 9.591 15.008 -1.1121 -0.3785 0.4349 39507TIP3 H189420 4.571 9.665 15.013 -0.3657 -0.8631 -0.9365 39507TIP3 H289421 4.423 9.632 15.007 -0.7782 0.3700 1.4779 39508TIP3 OH289422 7.102 9.433 3.496 0.0290 -0.3832 -0.0860 39508TIP3 H189423 7.128 9.381 3.572 1.2215 2.0060 1.2658 39508TIP3 H289424 7.174 9.421 3.433 1.5534 1.4239 1.2007 39509TIP3 OH289425 1.827 2.571 12.873 -0.5257 -0.4382 -0.2342 39509TIP3 H189426 1.830 2.494 12.815 -0.6654 -0.3373 -0.3787 39509TIP3 H289427 1.780 2.540 12.950 -0.2686 -0.5965 -0.1385 39510TIP3 OH289428 2.735 0.120 1.270 0.3717 -0.1432 0.2473 39510TIP3 H189429 2.751 0.066 1.347 2.4439 -0.9384 -0.6560 39510TIP3 H289430 2.768 0.068 1.197 -1.1106 0.7781 -1.1528 39511TIP3 OH289431 8.788 0.709 12.141 -0.3226 -0.1193 -0.2008 39511TIP3 H189432 8.810 0.790 12.095 1.1741 0.7080 1.8232 39511TIP3 H289433 8.871 0.678 12.177 -1.2954 -1.0805 1.3433 39512TIP3 OH289434 7.579 6.086 13.299 0.8395 -0.2793 -0.1683 39512TIP3 H189435 7.583 5.997 13.266 1.8417 0.3734 -1.9840 39512TIP3 H289436 7.662 6.099 13.344 0.7188 -0.2485 0.0460 39513TIP3 OH289437 8.750 9.005 9.474 -0.0418 -0.2705 -0.6161 39513TIP3 H189438 8.788 8.922 9.447 0.9826 -0.0239 0.0199 39513TIP3 H289439 8.702 9.035 9.397 -1.2048 -1.8687 -0.5714 39514TIP3 OH289440 11.949 11.234 11.353 0.2775 -0.5645 -0.2627 39514TIP3 H189441 11.967 11.258 11.443 -0.2161 -0.5940 -0.1525 39514TIP3 H289442 12.034 11.209 11.317 0.6148 0.2736 -0.0660 39515TIP3 OH289443 6.266 11.355 13.540 -0.0100 -0.4374 0.0922 39515TIP3 H189444 6.228 11.268 13.556 1.3847 -1.2265 -0.6903 39515TIP3 H289445 6.359 11.338 13.526 0.0191 0.9601 -1.8196 39516TIP3 OH289446 11.004 0.376 12.668 0.4514 -0.2624 0.6260 39516TIP3 H189447 11.097 0.356 12.659 0.0623 -1.6318 -1.0156 39516TIP3 H289448 10.989 0.451 12.609 0.2571 -1.0741 -0.3947 39517TIP3 OH289449 6.212 6.174 13.043 0.4137 -0.2472 0.0686 39517TIP3 H189450 6.162 6.108 12.995 0.5157 -1.7074 1.8462 39517TIP3 H289451 6.291 6.186 12.992 0.7926 -2.1948 0.1090 39518TIP3 OH289452 8.877 1.197 2.934 -0.3786 -0.0787 0.4628 39518TIP3 H189453 8.922 1.223 3.014 -0.0466 -1.1445 0.6449 39518TIP3 H289454 8.784 1.196 2.957 -0.2170 -1.3205 1.1391 39519TIP3 OH289455 10.808 9.983 13.345 -0.1080 0.2542 0.2451 39519TIP3 H189456 10.814 10.044 13.419 -0.6788 0.4609 0.1245 39519TIP3 H289457 10.899 9.960 13.325 0.0084 -0.5764 1.6404 39520TIP3 OH289458 8.168 1.614 2.921 -0.1058 -0.1208 0.0909 39520TIP3 H189459 8.086 1.633 2.876 -0.5137 -2.8206 -0.4745 39520TIP3 H289460 8.236 1.633 2.857 -0.3770 0.5359 -0.0082 39521TIP3 OH289461 3.650 6.647 13.878 -0.6319 0.3629 0.2507 39521TIP3 H189462 3.644 6.685 13.966 -0.0308 1.0358 0.0094 39521TIP3 H289463 3.614 6.714 13.820 -1.6017 -0.3174 0.0263 39522TIP3 OH289464 1.494 8.658 15.446 -0.1480 0.6043 0.4259 39522TIP3 H189465 1.562 8.631 0.047 -0.7237 -0.8717 0.4428 39522TIP3 H289466 1.412 8.651 0.034 -0.4541 0.9682 -0.0239 39523TIP3 OH289467 0.389 3.214 2.655 0.3888 -0.0021 0.8628 39523TIP3 H189468 0.360 3.269 2.728 1.4126 1.2518 0.3623 39523TIP3 H289469 0.431 3.275 2.595 -1.9525 -0.6761 -1.6665 39524TIP3 OH289470 10.794 4.972 10.933 -0.4526 -0.0128 -0.7308 39524TIP3 H189471 10.832 4.888 10.957 -0.4163 0.3120 0.4434 39524TIP3 H289472 10.797 5.023 11.014 0.6253 1.5418 -1.6981 39525TIP3 OH289473 6.473 10.066 12.400 -0.0876 0.5839 0.2417 39525TIP3 H189474 6.534 10.140 12.397 -0.7849 1.1944 0.5434 39525TIP3 H289475 6.403 10.096 12.459 0.0241 -0.6446 1.0321 39526TIP3 OH289476 4.987 9.651 2.327 -0.5202 0.0259 0.0059 39526TIP3 H189477 5.036 9.579 2.288 0.3376 0.4216 0.3260 39526TIP3 H289478 4.944 9.694 2.253 -0.6041 -0.4908 -0.2476 39527TIP3 OH289479 6.820 0.749 1.006 0.4198 -0.2594 -0.0428 39527TIP3 H189480 6.890 0.790 1.057 -0.3190 -0.8910 1.5587 39527TIP3 H289481 6.743 0.803 1.021 0.1801 -0.4788 -0.4563 39528TIP3 OH289482 4.331 5.892 4.160 -0.3015 0.2753 -0.1233 39528TIP3 H189483 4.274 5.968 4.171 0.3890 0.6627 0.8341 39528TIP3 H289484 4.271 5.820 4.137 -0.9878 1.0248 -0.7329 39529TIP3 OH289485 7.761 6.077 5.609 0.1887 -0.3400 0.0586 39529TIP3 H189486 7.788 5.988 5.634 0.1740 -0.1447 0.7887 39529TIP3 H289487 7.744 6.071 5.515 0.6697 -0.9906 0.0035 39530TIP3 OH289488 0.157 5.767 12.376 -0.2322 -0.1695 0.2335 39530TIP3 H189489 0.200 5.698 12.426 0.4704 0.0480 -0.0695 39530TIP3 H289490 0.134 5.833 12.442 0.0593 -0.2045 0.3723 39531TIP3 OH289491 3.634 7.866 2.163 -0.1537 -0.2919 0.2297 39531TIP3 H189492 3.582 7.911 2.230 -0.0158 0.3264 -0.0628 39531TIP3 H289493 3.724 7.892 2.182 -0.2130 0.8099 -0.8526 39532TIP3 OH289494 0.598 5.893 12.964 -0.1921 0.4560 -0.2370 39532TIP3 H189495 0.644 5.961 12.915 1.1376 -0.0100 0.3237 39532TIP3 H289496 0.619 5.911 13.056 -0.3452 -0.3322 -0.0417 39533TIP3 OH289497 4.102 4.452 0.683 -0.3108 -0.1881 -0.3044 39533TIP3 H189498 4.170 4.519 0.682 -0.5480 0.0589 0.1633 39533TIP3 H289499 4.149 4.371 0.704 -0.2658 0.1074 0.8044 39534TIP3 OH289500 0.284 8.848 12.430 0.4279 0.0384 -0.5861 39534TIP3 H189501 0.289 8.753 12.436 3.1879 -0.0985 -3.0529 39534TIP3 H289502 0.199 8.865 12.389 1.2412 -1.7225 -3.3045 39535TIP3 OH289503 9.776 8.377 13.700 0.3146 -0.1104 0.2296 39535TIP3 H189504 9.826 8.454 13.674 0.8479 -0.2066 0.9395 39535TIP3 H289505 9.811 8.353 13.786 -1.3060 0.1037 0.9794 39536TIP3 OH289506 0.708 7.791 12.234 0.2978 -0.0903 0.1646 39536TIP3 H189507 0.779 7.820 12.176 -0.2517 1.8488 0.4153 39536TIP3 H289508 0.630 7.790 12.179 -0.0625 0.9077 0.6308 39537TIP3 OH289509 4.679 5.891 2.169 -0.2498 0.1418 -0.9678 39537TIP3 H189510 4.748 5.941 2.125 0.4262 0.1205 0.0381 39537TIP3 H289511 4.637 5.841 2.099 0.6390 0.2935 -1.6252 39538TIP3 OH289512 1.678 7.842 5.079 -0.3607 -0.1811 -0.8839 39538TIP3 H189513 1.763 7.876 5.108 -0.4631 -0.9458 0.3545 39538TIP3 H289514 1.701 7.772 5.018 -0.0289 -1.5353 0.7300 39539TIP3 OH289515 9.857 0.127 12.056 -0.3105 0.4506 -0.5647 39539TIP3 H189516 9.772 0.102 12.090 -0.5472 -0.9910 -2.0719 39539TIP3 H289517 9.878 0.059 11.991 1.5761 1.2535 -0.8745 39540TIP3 OH289518 0.357 4.979 4.038 -0.3396 -0.0823 -0.2812 39540TIP3 H189519 0.269 4.949 4.015 -0.6640 0.8563 -0.2934 39540TIP3 H289520 0.351 5.003 4.131 0.0053 -0.3747 -0.1808 39541TIP3 OH289521 0.499 8.829 10.872 0.3122 0.0142 0.4958 39541TIP3 H189522 0.494 8.884 10.950 1.0733 -1.6546 1.7772 39541TIP3 H289523 0.453 8.749 10.896 0.9318 -0.7013 -0.6067 39542TIP3 OH289524 11.087 0.104 9.974 0.1714 0.0686 -0.0977 39542TIP3 H189525 11.021 0.153 10.023 -0.9317 -0.9932 -0.4832 39542TIP3 H289526 11.119 0.165 9.908 0.3635 0.9308 0.7613 39543TIP3 OH289527 0.373 3.125 0.386 -0.4158 0.1320 0.2131 39543TIP3 H189528 0.412 3.141 0.300 0.9402 1.8999 1.0871 39543TIP3 H289529 0.294 3.178 0.388 0.8781 2.1338 0.9066 39544TIP3 OH289530 9.798 6.066 2.195 0.1378 0.1359 -0.5036 39544TIP3 H189531 9.729 6.078 2.129 0.6652 1.2113 -0.8785 39544TIP3 H289532 9.840 5.984 2.172 -1.3996 -0.8615 0.0928 39545TIP3 OH289533 0.014 9.740 1.359 -0.1740 0.0019 0.1959 39545TIP3 H189534 12.094 9.675 1.414 -0.9064 0.4203 0.1242 39545TIP3 H289535 0.097 9.757 1.404 -0.4611 -0.1661 0.8086 39546TIP3 OH289536 10.890 1.188 11.840 -0.4779 -0.4019 0.1321 39546TIP3 H189537 10.940 1.115 11.876 -0.7365 -0.9515 -0.6048 39546TIP3 H289538 10.799 1.166 11.857 -0.6410 -0.8969 -1.2216 39547TIP3 OH289539 10.429 2.360 2.477 0.1617 -0.1870 0.5532 39547TIP3 H189540 10.471 2.337 2.394 -1.0958 0.5918 -0.3414 39547TIP3 H289541 10.459 2.294 2.539 1.8062 -0.2897 -0.3054 39548TIP3 OH289542 0.812 1.954 10.412 -0.0836 0.5368 -0.3613 39548TIP3 H189543 0.817 1.995 10.326 -0.6085 -0.1411 -0.7314 39548TIP3 H289544 0.739 1.997 10.456 -1.4408 -0.7780 -1.2116 39549TIP3 OH289545 2.936 5.918 1.486 -0.7382 -0.5599 0.0766 39549TIP3 H189546 2.927 5.879 1.399 2.7514 3.0201 -2.2338 39549TIP3 H289547 2.997 5.861 1.532 -0.3619 -0.9945 -0.9440 39550TIP3 OH289548 8.816 8.581 0.213 -0.0471 0.0273 -0.1154 39550TIP3 H189549 8.786 8.490 0.201 1.3822 -0.2239 -2.2415 39550TIP3 H289550 8.758 8.633 0.158 -0.4389 0.3381 0.5792 39551TIP3 OH289551 7.384 4.486 9.991 0.3167 0.1509 0.5955 39551TIP3 H189552 7.479 4.486 9.980 0.3283 -2.3603 -0.0658 39551TIP3 H289553 7.369 4.437 10.072 -0.4143 0.4042 0.6183 39552TIP3 OH289554 6.183 2.076 8.853 0.2291 0.1115 0.5249 39552TIP3 H189555 6.120 2.148 8.857 0.7175 0.5583 0.1472 39552TIP3 H289556 6.174 2.041 8.764 -0.4223 -0.6838 0.8796 39553TIP3 OH289557 10.232 10.894 10.153 0.1727 0.4725 -0.1181 39553TIP3 H189558 10.224 10.954 10.079 -0.8535 0.4967 -0.0065 39553TIP3 H289559 10.187 10.814 10.123 -1.0063 0.7772 0.7616 39554TIP3 OH289560 1.248 2.882 0.982 -0.5213 0.7015 -0.3476 39554TIP3 H189561 1.329 2.831 0.987 -0.8150 0.3150 0.8852 39554TIP3 H289562 1.187 2.825 0.934 -0.1233 0.9113 -1.1031 39555TIP3 OH289563 9.668 7.110 4.258 0.7383 -0.6674 -0.4407 39555TIP3 H189564 9.737 7.144 4.201 1.5997 -1.8220 -0.1182 39555TIP3 H289565 9.645 7.184 4.315 -0.4039 0.6307 -2.4542 39556TIP3 OH289566 3.720 7.716 10.512 -0.0750 0.7382 -0.0892 39556TIP3 H189567 3.727 7.633 10.558 1.0089 0.8838 0.0449 39556TIP3 H289568 3.790 7.714 10.447 0.5689 1.9010 0.5252 39557TIP3 OH289569 4.007 2.776 5.600 0.0729 -0.4682 0.1187 39557TIP3 H189570 3.918 2.810 5.608 0.1581 -0.3582 0.6340 39557TIP3 H289571 4.061 2.838 5.649 0.5378 -0.1374 -0.7861 39558TIP3 OH289572 11.344 9.185 10.536 0.6220 0.2852 -0.1417 39558TIP3 H189573 11.261 9.229 10.521 1.4254 1.5078 -1.1954 39558TIP3 H289574 11.353 9.185 10.632 -0.7266 -0.1719 0.0086 39559TIP3 OH289575 10.407 9.545 12.779 0.0366 -0.0975 -0.2040 39559TIP3 H189576 10.324 9.575 12.816 -0.4789 -2.6563 0.9182 39559TIP3 H289577 10.441 9.482 12.843 1.3048 -1.4227 -2.0544 39560TIP3 OH289578 3.580 2.891 11.791 0.3757 0.4498 -0.3927 39560TIP3 H189579 3.515 2.960 11.777 1.1804 1.3529 0.1876 39560TIP3 H289580 3.610 2.904 11.881 0.7235 -0.5068 -0.3588 39561TIP3 OH289581 9.858 11.407 1.688 -0.0554 -0.0759 0.1727 39561TIP3 H189582 9.768 11.440 1.676 -0.2084 -1.4456 -4.3444 39561TIP3 H289583 9.913 11.485 1.681 -0.8184 0.4864 0.3370 39562TIP3 OH289584 11.447 0.710 10.018 0.1271 -0.2481 0.0870 39562TIP3 H189585 11.423 0.758 9.939 1.0771 -2.2635 -1.5184 39562TIP3 H289586 11.533 0.745 10.042 0.4859 -0.6130 -0.6376 39563TIP3 OH289587 8.594 4.429 15.068 0.2394 0.1162 -0.4176 39563TIP3 H189588 8.574 4.374 15.144 -0.4692 3.0090 1.6537 39563TIP3 H289589 8.689 4.443 15.072 0.4551 -1.0263 -1.0711 39564TIP3 OH289590 3.079 11.619 10.476 -0.0327 0.3781 -0.5961 39564TIP3 H189591 3.065 11.578 10.561 3.5330 -0.4471 -0.2160 39564TIP3 H289592 3.040 11.558 10.413 -1.4461 0.2803 0.3370 39565TIP3 OH289593 2.721 11.121 0.404 -0.6033 0.1544 -0.3272 39565TIP3 H189594 2.684 11.193 0.352 -0.3227 0.8051 0.3465 39565TIP3 H289595 2.751 11.058 0.339 0.2922 1.2187 -0.9984 39566TIP3 OH289596 0.995 0.810 13.448 -0.4426 -0.0321 -0.5977 39566TIP3 H189597 0.981 0.768 13.534 -1.1919 -2.5829 -1.8508 39566TIP3 H289598 0.997 0.903 13.467 -1.5626 -0.4508 2.0914 39567TIP3 OH289599 2.493 6.939 10.527 -0.0936 -0.1606 0.2863 39567TIP3 H189600 2.523 7.022 10.490 0.1609 -0.5193 -0.3384 39567TIP3 H289601 2.415 6.962 10.578 -1.1362 0.2283 -1.3804 39568TIP3 OH289602 1.309 1.632 4.662 0.4005 -0.1654 0.7194 39568TIP3 H189603 1.368 1.583 4.720 0.4498 -0.8334 0.1188 39568TIP3 H289604 1.239 1.570 4.641 -0.0757 0.3549 0.7606 39569TIP3 OH289605 6.982 10.317 14.887 0.0537 0.3936 0.6012 39569TIP3 H189606 6.954 10.399 14.847 -0.6931 0.1409 0.5952 39569TIP3 H289607 6.901 10.272 14.909 0.3684 -1.5570 -1.8104 39570TIP3 OH289608 1.426 1.255 12.360 -0.4399 0.2619 0.3857 39570TIP3 H189609 1.493 1.276 12.295 -1.3385 -2.0401 -1.4499 39570TIP3 H289610 1.349 1.303 12.331 -0.7285 -0.4474 -0.0555 39571TIP3 OH289611 11.844 5.112 10.929 0.2347 -0.3453 -0.1291 39571TIP3 H189612 11.758 5.109 10.888 -0.1038 -0.9162 0.6087 39571TIP3 H289613 11.883 5.027 10.911 1.8762 0.8466 -2.9686 39572TIP3 OH289614 8.914 8.888 13.817 -0.7204 0.0858 0.2361 39572TIP3 H189615 8.887 8.828 13.887 -0.1338 -2.1319 -1.3334 39572TIP3 H289616 8.949 8.964 13.863 -2.6181 -0.1947 2.3302 39573TIP3 OH289617 10.111 5.928 4.498 0.1255 0.3574 -0.0678 39573TIP3 H189618 10.201 5.944 4.526 1.1982 -0.8235 -2.5135 39573TIP3 H289619 10.100 5.833 4.503 -0.5582 0.3710 -0.8846 39574TIP3 OH289620 3.485 1.676 1.170 0.0142 0.9177 0.8216 39574TIP3 H189621 3.389 1.683 1.167 -0.3237 -2.2341 1.3749 39574TIP3 H289622 3.505 1.665 1.263 0.8232 0.5343 0.6082 39575TIP3 OH289623 4.586 9.076 3.656 0.2508 0.7576 0.1292 39575TIP3 H189624 4.598 9.144 3.723 -2.0248 1.5122 -0.1638 39575TIP3 H289625 4.592 8.993 3.704 -2.6565 1.2887 1.6038 39576TIP3 OH289626 6.799 1.419 13.021 -0.4967 0.3673 0.6493 39576TIP3 H189627 6.877 1.372 13.050 -1.7337 -2.4501 -0.2193 39576TIP3 H289628 6.753 1.356 12.964 -3.1604 2.0591 0.7471 39577TIP3 OH289629 10.440 2.122 14.907 0.4673 -0.2370 0.1060 39577TIP3 H189630 10.456 2.169 14.989 -1.6749 -0.0339 0.4743 39577TIP3 H289631 10.420 2.033 14.934 1.0236 -0.4893 -0.3075 39578TIP3 OH289632 12.078 7.453 11.146 -0.4601 -0.4537 -0.2208 39578TIP3 H189633 0.026 7.389 11.145 -1.0507 -1.1202 -0.3908 39578TIP3 H289634 12.005 7.407 11.187 -1.0770 -0.0920 -0.8917 39579TIP3 OH289635 11.942 6.765 2.683 0.3068 0.4369 -0.4666 39579TIP3 H189636 11.891 6.818 2.744 1.8550 0.1085 1.1740 39579TIP3 H289637 12.022 6.744 2.730 0.5894 -1.7400 -1.7799 39580TIP3 OH289638 3.827 10.453 5.917 -0.4938 0.1438 0.4867 39580TIP3 H189639 3.830 10.531 5.973 -0.2801 -0.2332 0.9995 39580TIP3 H289640 3.890 10.393 5.955 -0.3535 -0.1227 -0.1549 39581TIP3 OH289641 0.870 7.104 14.938 0.1086 0.2014 0.3997 39581TIP3 H189642 0.902 7.151 14.860 0.3062 0.8172 0.8419 39581TIP3 H289643 0.902 7.156 15.012 -0.4035 -0.1660 0.8876 39582TIP3 OH289644 5.412 8.973 11.243 0.6765 0.0954 0.4080 39582TIP3 H189645 5.481 8.951 11.306 -0.8921 0.7198 2.4397 39582TIP3 H289646 5.362 9.043 11.285 -0.3419 0.6843 -1.6378 39583TIP3 OH289647 2.392 3.479 13.793 0.2170 0.4022 -0.1449 39583TIP3 H189648 2.329 3.434 13.737 1.1503 -0.0834 -0.8360 39583TIP3 H289649 2.457 3.514 13.732 0.1536 1.6691 0.4841 39584TIP3 OH289650 5.649 3.004 9.643 -0.1846 -0.0290 0.3354 39584TIP3 H189651 5.711 3.077 9.652 -0.9406 0.5345 1.1665 39584TIP3 H289652 5.704 2.926 9.650 0.3828 0.4518 1.8013 39585TIP3 OH289653 9.427 11.922 4.905 -0.4395 0.3133 0.4058 39585TIP3 H189654 9.422 11.838 4.950 -0.4481 -0.3702 -0.8421 39585TIP3 H289655 9.374 11.911 4.827 -1.0166 1.7243 0.5738 39586TIP3 OH289656 0.281 6.393 12.697 0.4541 0.0973 0.1369 39586TIP3 H189657 0.255 6.424 12.784 -1.7426 3.7489 -1.5770 39586TIP3 H289658 0.314 6.472 12.653 -0.8490 -1.0212 -3.1122 39587TIP3 OH289659 6.060 8.638 0.453 0.1335 0.4147 0.0780 39587TIP3 H189660 6.053 8.609 0.544 0.2800 -0.7517 -0.2677 39587TIP3 H289661 5.969 8.641 0.423 -0.0455 2.3154 0.6926 39588TIP3 OH289662 8.744 7.780 14.286 0.2309 0.6055 0.4716 39588TIP3 H189663 8.740 7.721 14.361 -0.0923 -0.1607 -0.1300 39588TIP3 H289664 8.797 7.733 14.222 -0.7481 0.5809 -0.3374 39589TIP3 OH289665 9.694 4.105 12.853 0.8296 -0.0725 -0.2383 39589TIP3 H189666 9.661 4.084 12.766 -0.5803 0.5469 0.1148 39589TIP3 H289667 9.679 4.025 12.904 -0.7153 0.3626 0.0545 39590TIP3 OH289668 0.655 5.704 3.793 0.1032 0.2517 0.0078 39590TIP3 H189669 0.619 5.726 3.708 1.2935 0.1506 -0.5495 39590TIP3 H289670 0.668 5.609 3.790 1.4095 0.4146 -0.2384 39591TIP3 OH289671 3.772 8.134 0.790 -0.2980 -0.1776 -0.1672 39591TIP3 H189672 3.744 8.065 0.730 1.5602 -1.3329 0.1821 39591TIP3 H289673 3.795 8.086 0.870 0.1230 0.9801 0.4187 39592TIP3 OH289674 2.658 3.080 4.719 0.4280 0.2936 -0.2043 39592TIP3 H189675 2.607 3.054 4.795 -0.2277 -0.8125 -0.9884 39592TIP3 H289676 2.627 3.022 4.649 0.4707 1.7649 -1.4946 39593TIP3 OH289677 6.129 4.641 3.536 -0.2707 0.6585 -0.1144 39593TIP3 H189678 6.105 4.700 3.464 -0.2099 -0.5487 -1.1538 39593TIP3 H289679 6.076 4.563 3.522 -0.3707 0.4599 1.2602 39594TIP3 OH289680 8.361 3.375 13.442 -0.3313 -0.6945 -0.3347 39594TIP3 H189681 8.306 3.425 13.502 -0.0492 0.1393 -0.7587 39594TIP3 H289682 8.366 3.429 13.363 1.2664 -0.6288 -0.2325 39595TIP3 OH289683 3.877 3.686 0.897 -0.0109 -0.0680 -0.1057 39595TIP3 H189684 3.851 3.597 0.874 -0.8788 0.1210 0.1240 39595TIP3 H289685 3.837 3.741 0.830 -1.6894 0.3832 1.2082 39596TIP3 OH289686 9.293 7.369 0.259 -0.2466 -0.3177 -0.4728 39596TIP3 H189687 9.198 7.382 0.266 -0.1696 -0.1479 0.3355 39596TIP3 H289688 9.321 7.350 0.349 0.2794 -1.8114 -0.9287 39597TIP3 OH289689 1.353 9.177 14.731 0.0799 0.3726 0.8120 39597TIP3 H189690 1.403 9.207 14.807 0.5511 1.0385 0.2484 39597TIP3 H289691 1.298 9.251 14.707 -0.7334 -0.1428 1.0373 39598TIP3 OH289692 4.227 10.289 5.199 -0.2784 0.6823 0.2759 39598TIP3 H189693 4.261 10.378 5.203 -0.3273 0.7804 -1.2064 39598TIP3 H289694 4.292 10.237 5.246 1.5131 1.0068 -1.6905 39599TIP3 OH289695 11.634 11.562 3.958 -0.2397 -0.1644 0.3321 39599TIP3 H189696 11.586 11.487 3.922 0.0991 0.6681 -2.0332 39599TIP3 H289697 11.704 11.523 4.011 -1.4796 -1.4319 1.1168 39600TIP3 OH289698 1.302 8.914 14.748 0.4673 0.0002 -0.5433 39600TIP3 H189699 1.387 8.897 14.788 1.2098 1.3160 -1.4469 39600TIP3 H289700 1.310 9.003 14.711 -1.1725 0.0200 -0.9695 39601TIP3 OH289701 0.182 6.935 1.862 -0.0928 -0.1338 -0.1447 39601TIP3 H189702 0.146 6.849 1.842 0.4812 -0.7570 1.3807 39601TIP3 H289703 0.222 6.964 1.780 -1.7727 -0.5510 -1.1552 39602TIP3 OH289704 1.735 12.022 2.507 0.2099 0.2635 0.1419 39602TIP3 H189705 1.671 11.968 2.554 2.0337 -1.9117 0.3298 39602TIP3 H289706 1.723 11.998 2.415 0.1868 0.5111 0.0802 39603TIP3 OH289707 9.962 2.178 2.657 0.0345 -0.3554 -0.1276 39603TIP3 H189708 10.028 2.181 2.727 -1.9469 -0.1492 1.8592 39603TIP3 H289709 9.978 2.257 2.605 0.1796 0.7336 1.4901 39604TIP3 OH289710 9.453 5.158 2.508 0.0522 -0.5116 0.2563 39604TIP3 H189711 9.501 5.150 2.590 0.1112 3.4539 0.8302 39604TIP3 H289712 9.373 5.205 2.532 -0.8536 -0.9454 -1.7043 39605TIP3 OH289713 9.068 10.654 9.769 -0.3200 0.0415 -0.4664 39605TIP3 H189714 9.032 10.740 9.747 -0.4339 0.1304 0.0583 39605TIP3 H289715 9.110 10.666 9.855 -3.4228 -1.2394 1.4000 39606TIP3 OH289716 1.162 5.665 1.379 -0.2364 -0.2742 0.4517 39606TIP3 H189717 1.254 5.658 1.353 -0.6271 -0.1517 -1.0636 39606TIP3 H289718 1.158 5.621 1.464 1.3859 0.5493 0.9983 39607TIP3 OH289719 2.342 0.978 15.009 -0.8841 -0.4105 0.1342 39607TIP3 H189720 2.346 1.015 15.097 2.0071 1.6039 -0.7103 39607TIP3 H289721 2.399 0.901 15.012 0.0232 0.2363 -0.1838 39608TIP3 OH289722 5.353 3.332 4.770 0.1027 -0.1838 -0.1718 39608TIP3 H189723 5.393 3.253 4.733 -0.2061 -0.0791 -0.7460 39608TIP3 H289724 5.267 3.303 4.799 -0.5678 0.2193 -1.6464 39609TIP3 OH289725 10.647 11.085 11.311 -0.6359 0.5048 -0.7674 39609TIP3 H189726 10.638 11.167 11.262 0.0396 1.1058 0.0660 39609TIP3 H289727 10.575 11.030 11.280 -0.6185 1.1110 -1.9233 39610TIP3 OH289728 5.597 1.868 5.432 0.4821 -0.1917 0.1188 39610TIP3 H189729 5.502 1.871 5.423 0.5691 -1.2362 -1.4868 39610TIP3 H289730 5.614 1.907 5.518 -1.3729 0.1137 0.3878 39611TIP3 OH289731 8.672 5.417 11.416 -0.8248 -1.2696 -0.4996 39611TIP3 H189732 8.579 5.395 11.408 -1.3745 0.6369 -0.1035 39611TIP3 H289733 8.688 5.478 11.343 -0.6462 0.5278 0.9611 39612TIP3 OH289734 0.016 4.424 6.062 -0.3566 0.1186 -0.5880 39612TIP3 H189735 12.123 4.404 6.154 -0.5370 0.1346 -0.6160 39612TIP3 H289736 0.052 4.343 6.026 1.1678 0.5702 -0.1560 39613TIP3 OH289737 6.888 4.799 3.381 -0.1248 -0.0153 0.2976 39613TIP3 H189738 6.937 4.861 3.435 -1.7711 1.4272 0.2176 39613TIP3 H289739 6.844 4.742 3.445 0.3754 -0.2991 0.3961 39614TIP3 OH289740 6.551 11.790 3.483 0.0465 -0.6335 -0.7988 39614TIP3 H189741 6.639 11.783 3.520 0.7804 -0.9688 -2.5261 39614TIP3 H289742 6.498 11.730 3.536 1.2153 -1.6442 -0.7431 39615TIP3 OH289743 6.884 6.542 5.034 -0.2491 -0.1397 -0.1660 39615TIP3 H189744 6.901 6.473 4.970 0.9437 -1.6759 1.6940 39615TIP3 H289745 6.796 6.523 5.066 0.5088 -1.6397 1.2007 39616TIP3 OH289746 9.847 7.133 10.790 0.5214 0.6440 0.3915 39616TIP3 H189747 9.937 7.152 10.816 0.3421 0.4544 1.1659 39616TIP3 H289748 9.854 7.103 10.699 1.3342 -0.1543 0.7013 39617TIP3 OH289749 3.234 2.312 0.042 -0.0320 0.6640 0.3594 39617TIP3 H189750 3.298 2.288 0.108 -0.1141 1.4391 0.7333 39617TIP3 H289751 3.185 2.384 0.081 0.7331 1.9933 -0.9923 39618TIP3 OH289752 10.420 2.069 4.212 -0.0613 -0.3532 0.2389 39618TIP3 H189753 10.480 2.141 4.235 0.6168 -1.0422 0.6773 39618TIP3 H289754 10.445 2.044 4.124 -0.4062 0.0481 0.0236 39619TIP3 OH289755 9.777 1.990 0.702 -0.5773 -0.0327 -0.4560 39619TIP3 H189756 9.725 1.981 0.782 1.0845 1.6115 0.9075 39619TIP3 H289757 9.794 1.900 0.675 1.4737 -0.8522 2.9435 39620TIP3 OH289758 11.044 11.519 3.705 0.1593 -0.2703 -0.2153 39620TIP3 H189759 11.090 11.436 3.696 2.0829 0.6965 0.2892 39620TIP3 H289760 11.029 11.528 3.799 -1.0893 -0.5594 -0.3688 39621TIP3 OH289761 9.630 3.888 12.249 0.0764 -0.3264 -0.2283 39621TIP3 H189762 9.724 3.898 12.268 -0.0774 -0.8003 0.8347 39621TIP3 H289763 9.611 3.959 12.187 0.7875 0.8050 0.7983 39622TIP3 OH289764 11.672 4.612 14.339 -0.0139 -0.0788 0.3643 39622TIP3 H189765 11.691 4.704 14.324 -1.7813 0.5552 1.6823 39622TIP3 H289766 11.757 4.569 14.335 0.7732 1.4943 -0.8907 39623TIP3 OH289767 0.671 9.346 2.651 0.0841 0.6994 0.0547 39623TIP3 H189768 0.746 9.402 2.668 0.4658 0.3842 -0.5348 39623TIP3 H289769 0.606 9.371 2.717 0.5361 1.2839 0.2852 39624TIP3 OH289770 6.394 10.377 9.842 -0.1265 -0.0035 0.6842 39624TIP3 H189771 6.342 10.316 9.789 -1.0498 0.5375 0.9339 39624TIP3 H289772 6.405 10.333 9.926 1.1127 -0.7501 0.1529 39625TIP3 OH289773 8.728 5.976 9.952 -0.3911 -0.1086 0.7246 39625TIP3 H189774 8.724 6.019 9.866 0.8586 -0.1652 0.6279 39625TIP3 H289775 8.743 5.884 9.931 -1.6271 -0.3911 0.9787 39626TIP3 OH289776 4.766 3.338 11.160 0.0477 0.6598 0.0290 39626TIP3 H189777 4.758 3.409 11.223 -0.3377 1.9847 -1.4339 39626TIP3 H289778 4.676 3.306 11.147 0.3801 -1.1143 1.7371 39627TIP3 OH289779 3.759 6.704 13.132 -0.2214 -0.1463 -0.0450 39627TIP3 H189780 3.838 6.758 13.140 1.5922 -2.5195 -0.4828 39627TIP3 H289781 3.733 6.713 13.040 -0.9750 1.2643 0.2906 39628TIP3 OH289782 2.866 9.701 4.791 -0.1165 -0.9729 -0.3285 39628TIP3 H189783 2.796 9.645 4.825 -0.6271 0.3561 0.8725 39628TIP3 H289784 2.892 9.756 4.865 0.7623 0.0031 -1.3229 39629TIP3 OH289785 9.675 10.136 3.876 0.1373 0.3914 0.5220 39629TIP3 H189786 9.695 10.159 3.786 -0.2859 -0.2526 0.2579 39629TIP3 H289787 9.756 10.153 3.924 0.8802 -0.7963 -0.2598 39630TIP3 OH289788 7.856 1.851 15.176 -0.0115 -0.1503 -0.3839 39630TIP3 H189789 7.935 1.903 15.162 0.6865 -1.4162 -1.3764 39630TIP3 H289790 7.785 1.907 15.145 0.7469 0.1017 -1.7430 39631TIP3 OH289791 4.543 5.588 1.402 -0.0113 -0.5757 -0.0365 39631TIP3 H189792 4.510 5.611 1.490 1.7175 -2.6199 1.2489 39631TIP3 H289793 4.468 5.550 1.358 -0.8315 0.1801 0.6553 39632TIP3 OH289794 7.280 1.210 1.182 -0.5338 0.7825 0.5398 39632TIP3 H189795 7.208 1.203 1.245 -0.7422 0.9146 0.3173 39632TIP3 H289796 7.321 1.123 1.182 0.2056 1.1049 1.7248 39633TIP3 OH289797 1.982 6.598 13.655 0.0182 -0.0721 0.1059 39633TIP3 H189798 1.969 6.679 13.704 -0.8565 -1.0296 1.4948 39633TIP3 H289799 2.014 6.628 13.569 2.1319 1.6160 1.3744 39634TIP3 OH289800 7.603 1.827 11.209 -0.2652 -0.2555 -0.8747 39634TIP3 H189801 7.638 1.814 11.297 0.5283 2.7739 -0.6451 39634TIP3 H289802 7.680 1.820 11.152 -0.3744 0.1564 -1.0709 39635TIP3 OH289803 10.947 6.700 14.080 -0.3879 -0.2597 0.6162 39635TIP3 H189804 10.917 6.668 14.166 0.8370 1.7239 1.8580 39635TIP3 H289805 11.030 6.655 14.066 -0.6052 -0.6119 0.4150 39636TIP3 OH289806 3.321 11.849 1.941 -0.5634 0.2958 -0.0291 39636TIP3 H189807 3.233 11.848 1.979 -0.4759 -1.7961 0.2736 39636TIP3 H289808 3.328 11.764 1.896 0.8662 0.9406 -1.0933 39637TIP3 OH289809 8.013 11.180 10.692 -0.0934 0.3034 -0.3451 39637TIP3 H189810 7.955 11.141 10.758 -2.0710 1.2928 -1.4144 39637TIP3 H289811 7.954 11.219 10.628 1.7348 -0.5240 -2.7024 39638TIP3 OH289812 7.548 10.376 13.902 0.7517 0.3941 -0.8063 39638TIP3 H189813 7.628 10.428 13.905 2.4043 -2.0742 0.7174 39638TIP3 H289814 7.506 10.393 13.986 -0.0034 1.1033 -1.3048 39639TIP3 OH289815 0.174 0.048 0.870 -0.7635 -0.2245 0.1621 39639TIP3 H189816 0.147 0.082 0.784 3.0623 -0.7087 -1.4573 39639TIP3 H289817 0.149 0.116 0.932 -1.3461 1.3670 -1.7289 39640TIP3 OH289818 6.740 2.286 4.580 -0.3606 -0.1901 -0.8330 39640TIP3 H189819 6.746 2.285 4.484 -0.2055 -1.0832 -0.8243 39640TIP3 H289820 6.800 2.356 4.607 -1.8018 1.3609 -1.4543 39641TIP3 OH289821 6.142 6.794 13.039 -0.4804 -0.1125 -0.4144 39641TIP3 H189822 6.197 6.755 13.107 -0.2590 3.2563 1.5740 39641TIP3 H289823 6.057 6.752 13.050 0.1626 -1.2526 0.4001 39642TIP3 OH289824 12.081 7.216 14.566 0.9721 0.8976 -0.1179 39642TIP3 H189825 12.071 7.124 14.544 1.0810 1.0941 -1.0492 39642TIP3 H289826 12.002 7.237 14.616 1.3505 0.1022 0.8434 39643TIP3 OH289827 2.799 8.050 14.472 0.4059 0.1027 -0.3294 39643TIP3 H189828 2.746 8.129 14.487 1.8268 1.2037 -0.8919 39643TIP3 H289829 2.745 7.996 14.415 0.2449 1.6507 -1.7225 39644TIP3 OH289830 1.950 9.253 2.354 -0.1269 -0.1272 0.3215 39644TIP3 H189831 1.946 9.317 2.425 2.0120 0.3977 0.0297 39644TIP3 H289832 1.908 9.175 2.390 -1.3456 0.9052 1.2508 39645TIP3 OH289833 9.014 7.098 11.453 -0.6231 0.2041 -0.4487 39645TIP3 H189834 9.060 7.101 11.537 -0.2704 1.9364 -0.6648 39645TIP3 H289835 8.922 7.106 11.477 -0.5589 0.2230 -0.2001 39646TIP3 OH289836 3.707 9.452 5.425 0.0192 0.0867 0.6857 39646TIP3 H189837 3.713 9.483 5.335 0.7455 0.0294 0.7127 39646TIP3 H289838 3.687 9.358 5.417 1.5658 -0.2498 0.5579 39647TIP3 OH289839 4.192 5.110 14.774 0.2312 -0.5566 0.0801 39647TIP3 H189840 4.175 5.083 14.865 1.8926 -0.5887 0.3991 39647TIP3 H289841 4.262 5.174 14.781 -0.3638 0.2549 -1.1118 39648TIP3 OH289842 4.946 8.168 11.777 0.3206 0.6429 0.2708 39648TIP3 H189843 4.919 8.170 11.869 0.1445 0.1767 0.2342 39648TIP3 H289844 4.902 8.090 11.741 0.5730 0.6908 -0.1496 39649TIP3 OH289845 11.707 8.829 3.857 -0.5088 -0.6087 0.2856 39649TIP3 H189846 11.736 8.847 3.768 -0.5859 -0.4678 0.2885 39649TIP3 H289847 11.624 8.876 3.865 -0.8304 -1.1506 0.2189 39650TIP3 OH289848 10.773 10.092 9.337 -0.1440 0.2184 -0.6391 39650TIP3 H189849 10.770 10.008 9.292 -0.1135 -1.7407 2.7228 39650TIP3 H289850 10.684 10.106 9.368 0.4562 -0.1819 1.4063 39651TIP3 OH289851 11.792 0.515 1.736 -0.5197 0.2177 0.2169 39651TIP3 H189852 11.704 0.550 1.751 -0.2792 1.2444 -0.6859 39651TIP3 H289853 11.821 0.485 1.823 -2.2866 -1.4435 0.3035 39652TIP3 OH289854 11.704 1.562 1.044 0.4330 0.2993 -0.1037 39652TIP3 H189855 11.714 1.482 0.992 1.2838 0.7753 -0.6876 39652TIP3 H289856 11.669 1.531 1.128 -0.7236 -0.5054 -0.8582 39653TIP3 OH289857 8.612 1.931 11.122 -0.3856 -0.6755 0.1198 39653TIP3 H189858 8.686 1.898 11.173 -1.1066 -1.0278 0.9710 39653TIP3 H289859 8.643 2.013 11.084 0.4343 -0.8169 0.4707 39654TIP3 OH289860 8.194 9.584 15.331 -0.1407 -1.2551 -0.1867 39654TIP3 H189861 8.176 9.522 15.260 -1.4489 -0.4987 -0.5396 39654TIP3 H289862 8.237 9.658 15.287 1.1848 -1.7623 0.1952 39655TIP3 OH289863 2.968 1.062 11.327 -0.8139 0.2769 -0.2744 39655TIP3 H189864 2.945 0.997 11.260 0.3443 1.2181 -1.6448 39655TIP3 H289865 3.023 1.125 11.281 -0.3331 1.1986 1.4902 39656TIP3 OH289866 11.535 6.053 11.844 0.0306 -0.7010 0.1004 39656TIP3 H189867 11.465 6.041 11.779 -0.5193 -1.5833 0.8225 39656TIP3 H289868 11.521 5.982 11.907 1.0555 -0.3590 0.7367 39657TIP3 OH289869 5.902 7.577 5.985 -0.2618 0.0156 0.0444 39657TIP3 H189870 5.986 7.579 5.939 -0.9881 1.7134 -1.3460 39657TIP3 H289871 5.859 7.498 5.953 -0.4279 0.7541 -1.7076 39658TIP3 OH289872 2.716 11.707 11.818 0.0282 -0.1118 -0.2915 39658TIP3 H189873 2.679 11.632 11.771 0.0986 -2.9009 3.5557 39658TIP3 H289874 2.810 11.699 11.806 0.0162 -0.5352 -0.1499 39659TIP3 OH289875 8.418 11.062 3.281 0.3418 0.5383 -0.5174 39659TIP3 H189876 8.323 11.062 3.286 0.1471 -2.4537 -1.8694 39659TIP3 H289877 8.438 11.093 3.193 0.2096 -3.1153 -2.0162 39660TIP3 OH289878 3.464 11.423 5.256 -0.3660 0.1594 -0.4613 39660TIP3 H189879 3.531 11.445 5.191 -0.3533 -1.0548 -0.8785 39660TIP3 H289880 3.400 11.372 5.207 0.4820 -2.2686 0.7968 39661TIP3 OH289881 10.995 6.560 1.075 -0.1855 -0.2232 0.2148 39661TIP3 H189882 10.917 6.509 1.098 -1.3692 0.7486 -1.3920 39661TIP3 H289883 11.052 6.553 1.151 -2.1171 -0.4668 1.7170 39662TIP3 OH289884 10.487 11.275 10.342 0.2695 -0.0744 0.0072 39662TIP3 H189885 10.416 11.317 10.390 1.3471 1.1677 0.5949 39662TIP3 H289886 10.529 11.217 10.406 0.7252 0.3638 0.1077 39663TIP3 OH289887 5.801 4.674 10.249 0.0488 0.5034 -0.2934 39663TIP3 H189888 5.875 4.654 10.192 0.8585 -0.0129 0.8923 39663TIP3 H289889 5.739 4.602 10.234 -0.1892 0.8880 -1.2185 39664TIP3 OH289890 0.528 10.023 4.429 0.9019 -0.3676 -0.2994 39664TIP3 H189891 0.620 10.036 4.454 1.0364 -1.0367 -0.4460 39664TIP3 H289892 0.532 9.977 4.346 0.4265 -1.0419 0.0465 39665TIP3 OH289893 3.528 1.175 13.935 0.0428 0.9042 -0.1795 39665TIP3 H189894 3.547 1.257 13.980 0.5515 1.7942 -1.9232 39665TIP3 H289895 3.610 1.126 13.937 -0.5084 -0.0295 1.6851 39666TIP3 OH289896 0.939 10.865 15.362 0.3558 0.2530 0.0312 39666TIP3 H189897 0.982 10.781 15.378 -2.6695 -1.2152 1.3888 39666TIP3 H289898 0.924 10.868 15.268 1.7079 -0.0494 -0.2078 39667TIP3 OH289899 1.929 10.894 1.504 0.0217 0.0804 0.1674 39667TIP3 H189900 1.885 10.949 1.439 -0.0660 1.6572 1.4846 39667TIP3 H289901 2.017 10.931 1.512 -0.2182 0.4160 1.4737 39668TIP3 OH289902 3.366 8.148 3.572 -0.2572 0.5974 -0.4179 39668TIP3 H189903 3.318 8.069 3.599 -0.4953 0.6194 -0.7630 39668TIP3 H289904 3.425 8.118 3.504 -1.0658 0.8860 -1.2717 39669TIP3 OH289905 0.429 4.971 13.769 0.4067 -0.1230 0.1331 39669TIP3 H189906 0.376 4.961 13.847 0.6616 -0.3482 0.2779 39669TIP3 H289907 0.462 5.061 13.774 1.4510 -0.5353 0.9383 39670TIP3 OH289908 10.884 9.769 0.013 0.2213 -0.7862 -0.1783 39670TIP3 H189909 10.901 9.751 0.106 2.5962 -0.6939 -0.5191 39670TIP3 H289910 10.951 9.720 15.428 0.9325 1.4137 -1.6679 39671TIP3 OH289911 11.330 9.855 15.256 -0.1538 -0.1237 0.1325 39671TIP3 H189912 11.291 9.834 15.341 -0.6300 -0.3495 -0.1390 39671TIP3 H289913 11.374 9.774 15.229 -2.1215 -0.8915 -0.9866 39672TIP3 OH289914 8.472 3.410 11.392 0.1041 -0.6005 0.0371 39672TIP3 H189915 8.453 3.316 11.403 -1.8761 -0.4920 -1.8232 39672TIP3 H289916 8.437 3.451 11.471 -1.6701 -1.1666 -0.4070 39673TIP3 OH289917 11.165 6.201 14.470 0.3702 0.3446 0.5963 39673TIP3 H189918 11.169 6.279 14.415 0.0484 -1.4882 -2.2439 39673TIP3 H289919 11.198 6.131 14.414 1.1378 -1.5327 3.1970 39674TIP3 OH289920 9.315 7.638 4.026 0.2632 0.5640 -0.4764 39674TIP3 H189921 9.386 7.576 4.013 0.2388 0.9760 -3.0212 39674TIP3 H289922 9.357 7.723 4.029 0.0250 0.6769 -0.2705 39675TIP3 OH289923 10.940 11.091 10.410 -0.1204 -0.0155 -0.4118 39675TIP3 H189924 11.018 11.066 10.361 0.2832 1.5115 -0.5977 39675TIP3 H289925 10.875 11.111 10.343 0.0510 0.8929 -0.3200 39676TIP3 OH289926 6.588 0.281 15.043 0.1995 0.1818 -0.5659 39676TIP3 H189927 6.596 0.277 15.139 -1.4558 -0.2746 -0.4050 39676TIP3 H289928 6.554 0.369 15.026 4.8155 2.1164 -1.2158 39677TIP3 OH289929 0.617 11.936 13.967 -0.0833 -0.2560 0.1551 39677TIP3 H189930 0.607 11.946 14.062 -0.3870 -0.7113 0.1755 39677TIP3 H289931 0.655 12.019 13.938 0.6859 -0.3798 0.7741 39678TIP3 OH289932 11.829 1.682 5.362 0.5861 0.4379 -0.7211 39678TIP3 H189933 11.755 1.734 5.392 1.6278 2.0290 -0.8116 39678TIP3 H289934 11.797 1.591 5.366 -0.7899 0.9331 0.8406 39679TIP3 OH289935 12.080 4.022 14.451 -0.3335 0.5893 0.7673 39679TIP3 H189936 0.045 3.989 14.435 -0.9316 -1.3690 1.1758 39679TIP3 H289937 12.081 4.050 14.543 -0.3213 -0.1683 1.0093 39680TIP3 OH289938 8.116 5.291 14.872 0.3114 1.1000 0.0985 39680TIP3 H189939 8.110 5.353 14.945 1.2174 -0.1339 1.2675 39680TIP3 H289940 8.152 5.343 14.800 -2.4791 2.8789 -0.1817 39681TIP3 OH289941 5.934 10.561 10.179 0.3559 -0.3219 0.3793 39681TIP3 H189942 5.932 10.643 10.129 1.2465 -0.9506 -0.7431 39681TIP3 H289943 5.891 10.582 10.262 -3.9465 0.0405 -1.6719 39682TIP3 OH289944 0.082 6.429 4.473 -0.3987 -0.3637 0.0978 39682TIP3 H189945 0.169 6.468 4.460 -0.2175 -0.0333 2.0407 39682TIP3 H289946 0.092 6.373 4.550 -1.7440 -0.9170 -0.0975 39683TIP3 OH289947 11.935 4.150 0.998 -0.4951 0.0765 -0.3277 39683TIP3 H189948 11.976 4.065 0.982 -2.9537 -1.1986 -0.3141 39683TIP3 H289949 11.913 4.183 0.911 1.5032 1.3276 -0.4164 39684TIP3 OH289950 11.287 4.855 1.159 0.2178 -0.4190 -0.7714 39684TIP3 H189951 11.224 4.920 1.129 1.5027 0.4807 -1.6535 39684TIP3 H289952 11.257 4.772 1.122 -0.2405 0.0567 -1.4710 39685TIP3 OH289953 11.725 11.394 9.321 0.6976 -0.2182 0.5988 39685TIP3 H189954 11.637 11.428 9.305 1.1716 0.3763 -0.9961 39685TIP3 H289955 11.783 11.469 9.304 1.6893 -1.3823 -1.6170 39686TIP3 OH289956 8.914 10.577 14.885 0.0288 -0.1933 -0.2963 39686TIP3 H189957 9.000 10.568 14.845 0.1646 -1.1689 0.1913 39686TIP3 H289958 8.877 10.489 14.883 -0.8623 0.1695 -0.2811 39687TIP3 OH289959 10.583 0.065 9.945 0.2888 -0.1365 0.4923 39687TIP3 H189960 10.489 0.048 9.950 0.4943 -1.4360 0.3493 39687TIP3 H289961 10.617 12.121 9.887 0.9508 1.9311 -1.7149 39688TIP3 OH289962 9.228 9.694 10.835 -0.5095 0.0590 0.1684 39688TIP3 H189963 9.283 9.621 10.809 -0.3729 -0.1612 1.0580 39688TIP3 H289964 9.289 9.759 10.870 -0.6973 0.3062 0.0377 39689TIP3 OH289965 0.468 2.458 13.775 -0.0288 -0.0943 0.2281 39689TIP3 H189966 0.508 2.535 13.816 0.3175 -0.0123 -0.2511 39689TIP3 H289967 0.406 2.426 13.840 1.3106 -0.6432 1.2943 39690TIP3 OH289968 0.240 3.213 10.544 -0.5239 0.1446 -0.2985 39690TIP3 H189969 0.285 3.267 10.479 0.3980 -1.1654 -0.7955 39690TIP3 H289970 0.309 3.188 10.606 -0.6997 -1.2147 -0.6117 39691TIP3 OH289971 5.984 2.571 15.430 -0.0374 0.4373 -0.4618 39691TIP3 H189972 6.066 2.608 0.003 -0.8724 0.7381 1.2915 39691TIP3 H289973 5.998 2.477 15.431 -0.6301 0.2875 2.5092 39692TIP3 OH289974 9.282 11.857 14.422 0.2246 -0.1592 0.2187 39692TIP3 H189975 9.338 11.853 14.500 -0.8180 1.1677 1.0798 39692TIP3 H289976 9.241 11.943 14.427 0.0284 -0.1001 -1.7515 39693TIP3 OH289977 0.075 9.988 12.775 0.0155 0.6252 -0.1612 39693TIP3 H189978 12.110 9.961 12.750 -0.2965 1.5478 -0.1206 39693TIP3 H289979 0.133 9.943 12.714 -0.5512 0.7017 -0.7668 39694TIP3 OH289980 6.457 10.559 1.615 -0.1224 -0.6087 0.1300 39694TIP3 H189981 6.437 10.647 1.647 0.5885 -0.6648 0.7807 39694TIP3 H289982 6.527 10.572 1.551 0.8242 -0.7888 1.0978 39695TIP3 OH289983 5.028 0.045 13.445 0.3534 0.3767 0.0992 39695TIP3 H189984 5.092 0.032 13.376 0.8390 1.3597 0.3535 39695TIP3 H289985 4.963 0.104 13.408 0.1624 0.2368 0.2035 39696TIP3 OH289986 2.528 5.162 10.560 -0.0318 -0.2908 0.4793 39696TIP3 H189987 2.456 5.225 10.560 0.4245 0.2504 0.5054 39696TIP3 H289988 2.581 5.187 10.636 -0.4041 -1.3770 1.1078 39697TIP3 OH289989 10.139 8.244 2.246 -0.1261 -0.2697 0.8482 39697TIP3 H189990 10.104 8.324 2.284 0.2141 -0.0275 0.6634 39697TIP3 H289991 10.111 8.246 2.154 0.0653 -0.2549 0.7898 39698TIP3 OH289992 12.026 11.123 5.469 -0.6587 0.0664 0.0235 39698TIP3 H189993 12.068 11.080 5.395 1.2765 0.2133 0.9714 39698TIP3 H289994 12.098 11.140 5.531 -2.3811 -1.4502 2.6268 39699TIP3 OH289995 6.600 2.274 11.854 -0.0481 0.2334 0.3174 39699TIP3 H189996 6.639 2.194 11.820 0.8865 0.7567 0.1156 39699TIP3 H289997 6.543 2.245 11.925 1.2289 -0.5167 1.0815 39700TIP3 OH289998 11.194 11.104 12.085 0.4787 0.0813 -0.4917 39700TIP3 H189999 11.255 11.121 12.013 -0.1268 1.1518 -0.7689 39700TIP3 H290000 11.239 11.135 12.163 0.6209 0.1255 -0.5918 39701TIP3 OH290001 7.648 3.219 12.399 0.1361 -0.0307 -0.1342 39701TIP3 H190002 7.661 3.304 12.358 3.7698 0.2666 1.3186 39701TIP3 H290003 7.635 3.158 12.325 -0.0299 1.3754 -1.3087 39702TIP3 OH290004 9.717 3.011 2.246 0.2408 -0.0115 0.5497 39702TIP3 H190005 9.710 2.974 2.159 1.0848 -2.0723 1.3005 39702TIP3 H290006 9.642 2.974 2.294 -0.9619 2.0816 0.4449 39703TIP3 OH290007 5.100 5.272 5.479 0.0779 -0.1990 0.0513 39703TIP3 H190008 5.105 5.219 5.400 0.0827 0.4355 -0.3825 39703TIP3 H290009 5.059 5.215 5.544 -2.9146 0.2510 -1.2870 39704TIP3 OH290010 4.006 4.742 5.075 -0.3395 -0.2194 -0.2352 39704TIP3 H190011 3.927 4.791 5.097 0.5265 0.9347 0.4488 39704TIP3 H290012 4.075 4.808 5.073 1.3782 -1.6350 3.2653 39705TIP3 OH290013 5.650 4.054 4.712 -0.4844 0.0005 0.0311 39705TIP3 H190014 5.569 4.009 4.686 0.7133 -2.6454 0.5858 39705TIP3 H290015 5.689 4.082 4.629 -0.9570 -0.5617 -0.3877 39706TIP3 OH290016 5.670 3.845 13.501 0.4029 0.1707 0.0837 39706TIP3 H190017 5.715 3.875 13.421 -0.8204 0.5776 -0.4716 39706TIP3 H290018 5.631 3.924 13.538 0.5253 -0.1001 0.8152 39707TIP3 OH290019 3.625 11.129 2.062 -0.2604 -0.3727 0.3640 39707TIP3 H190020 3.720 11.134 2.051 -0.0949 -2.2109 0.6991 39707TIP3 H290021 3.592 11.111 1.974 -0.0306 -2.4795 0.6719 39708TIP3 OH290022 7.193 2.620 11.323 -0.0864 0.2603 0.4904 39708TIP3 H190023 7.141 2.543 11.346 1.7452 -1.1093 0.2510 39708TIP3 H290024 7.284 2.592 11.332 0.6549 2.3827 0.3008 39709TIP3 OH290025 11.527 9.003 13.974 0.3100 -0.1840 -0.0146 39709TIP3 H190026 11.439 8.974 13.999 0.7477 -0.8883 0.7582 39709TIP3 H290027 11.586 8.941 14.017 1.3340 2.3060 2.5532 39710TIP3 OH290028 11.425 4.498 2.621 0.3530 -0.2732 0.0104 39710TIP3 H190029 11.353 4.442 2.589 0.6861 0.5138 -2.3318 39710TIP3 H290030 11.384 4.584 2.633 -0.0109 -0.7749 2.9782 39711TIP3 OH290031 7.288 6.001 3.944 0.1557 -0.0761 -0.3016 39711TIP3 H190032 7.257 6.091 3.954 0.5089 0.0189 -0.0405 39711TIP3 H290033 7.209 5.950 3.925 0.0265 0.3726 -1.0098 39712TIP3 OH290034 10.932 2.348 14.902 0.7092 0.4532 -0.0516 39712TIP3 H190035 10.933 2.306 14.817 0.7871 -0.8835 0.5785 39712TIP3 H290036 11.022 2.377 14.917 0.7326 0.5230 -0.3399 39713TIP3 OH290037 9.820 11.499 9.123 -0.6327 -0.5459 0.2946 39713TIP3 H190038 9.880 11.538 9.186 0.8630 -2.9993 0.5017 39713TIP3 H290039 9.797 11.571 9.064 0.2651 1.1118 1.8818 39714TIP3 OH290040 5.859 0.515 9.664 -0.1003 -1.0790 -0.1758 39714TIP3 H190041 5.815 0.600 9.661 0.0607 -0.9632 0.5227 39714TIP3 H290042 5.817 0.463 9.595 -0.6704 -0.6586 -0.1452 39715TIP3 OH290043 8.375 9.220 10.834 0.4568 0.2430 -0.0115 39715TIP3 H190044 8.350 9.159 10.764 -2.0529 2.6839 -1.4465 39715TIP3 H290045 8.442 9.276 10.795 -0.1164 0.8734 -0.1241 39716TIP3 OH290046 9.895 5.108 14.716 0.4201 0.0497 0.2501 39716TIP3 H190047 9.985 5.079 14.703 -0.2034 -1.3441 -1.2380 39716TIP3 H290048 9.845 5.028 14.731 -0.3259 0.9204 3.1143 39717TIP3 OH290049 11.223 3.100 11.540 0.2268 -0.2006 -0.1162 39717TIP3 H190050 11.262 3.169 11.486 0.0819 -1.0021 -1.2754 39717TIP3 H290051 11.267 3.109 11.625 0.6815 0.8908 -0.4476 39718TIP3 OH290052 8.404 0.308 13.957 -0.6823 -0.3620 0.1009 39718TIP3 H190053 8.348 0.275 13.886 0.3961 1.3467 -1.6374 39718TIP3 H290054 8.489 0.266 13.942 0.3596 2.0204 -1.4215 39719TIP3 OH290055 5.233 0.724 5.349 -0.7335 -0.0412 -0.4862 39719TIP3 H190056 5.292 0.766 5.287 -0.5590 -1.4963 -1.3385 39719TIP3 H290057 5.287 0.659 5.393 -1.3384 -0.3537 -0.1928 39720TIP3 OH290058 9.057 2.189 15.032 0.0298 0.5168 0.0394 39720TIP3 H190059 9.034 2.122 15.097 2.1150 -0.7593 -0.4165 39720TIP3 H290060 9.093 2.139 14.959 -0.2896 2.0495 -1.2033 39721TIP3 OH290061 3.753 8.717 13.685 0.1567 0.0006 0.0247 39721TIP3 H190062 3.844 8.736 13.664 0.6767 -1.0223 1.2381 39721TIP3 H290063 3.708 8.801 13.676 1.3491 0.6600 0.0893 39722TIP3 OH290064 0.079 9.569 12.566 -0.0508 0.2155 -0.8013 39722TIP3 H190065 0.077 9.602 12.476 -2.1329 -1.1974 -1.3443 39722TIP3 H290066 0.022 9.492 12.565 -0.2528 0.2342 1.7699 39723TIP3 OH290067 7.145 3.695 15.399 0.2148 -0.0164 -0.3149 39723TIP3 H190068 7.150 3.783 15.436 -1.8603 0.8644 -1.9225 39723TIP3 H290069 7.062 3.660 15.431 -0.1372 -0.4316 -1.6151 39724TIP3 OH290070 7.631 1.926 12.929 0.3423 0.4370 -0.6116 39724TIP3 H190071 7.711 1.979 12.921 -0.1357 1.3283 0.2380 39724TIP3 H290072 7.644 1.875 13.009 -0.4083 1.4924 0.2270 39725TIP3 OH290073 10.943 0.889 0.961 0.2608 0.4728 -0.5060 39725TIP3 H190074 10.878 0.937 1.012 0.5883 1.8349 -1.3078 39725TIP3 H290075 11.014 0.870 1.022 -0.0119 0.7602 -0.1026 39726TIP3 OH290076 11.567 1.607 13.960 -0.5305 0.1947 0.3819 39726TIP3 H190077 11.572 1.625 13.866 -1.8692 -0.2195 0.2134 39726TIP3 H290078 11.478 1.631 13.984 -0.8888 -1.7136 1.1041 39727TIP3 OH290079 11.554 8.482 12.247 0.5242 0.2707 0.0955 39727TIP3 H190080 11.469 8.444 12.269 0.5156 0.4855 0.4364 39727TIP3 H290081 11.611 8.457 12.320 1.1380 -1.1100 -0.8135 39728TIP3 OH290082 9.528 10.995 3.217 0.0110 0.6237 0.4605 39728TIP3 H190083 9.529 10.907 3.178 0.8221 1.0340 -0.4968 39728TIP3 H290084 9.436 11.010 3.239 -0.4352 0.2006 -0.9696 39729TIP3 OH290085 11.604 7.294 15.243 0.9873 -0.2242 -0.4830 39729TIP3 H190086 11.659 7.252 15.177 2.5761 -0.3958 0.8777 39729TIP3 H290087 11.558 7.221 15.286 0.2641 -0.1447 -1.0929 39730TIP3 OH290088 10.163 6.266 5.325 0.0497 -0.1098 -0.2055 39730TIP3 H190089 10.118 6.342 5.288 1.5941 1.5041 1.0882 39730TIP3 H290090 10.102 6.193 5.312 -2.2098 1.6437 0.0186 39731TIP3 OH290091 6.242 9.529 2.032 -0.0334 0.0163 0.5939 39731TIP3 H190092 6.164 9.476 2.050 1.3435 -2.3404 0.1064 39731TIP3 H290093 6.233 9.554 1.940 0.4410 -1.5646 0.0783 39732TIP3 OH290094 0.802 11.586 11.062 0.8321 0.3140 0.3052 39732TIP3 H190095 0.846 11.662 11.024 -0.9173 1.0508 -0.3442 39732TIP3 H290096 0.845 11.511 11.023 -0.1544 1.0288 -2.3911 39733TIP3 OH290097 1.692 4.688 0.721 0.0745 -0.8001 0.1041 39733TIP3 H190098 1.625 4.719 0.782 1.8648 -0.0242 1.7954 39733TIP3 H290099 1.646 4.626 0.664 -1.9705 -0.6073 1.4425 39734TIP3 OH290100 2.826 5.675 12.462 -0.0711 0.3032 0.1944 39734TIP3 H190101 2.889 5.673 12.534 -0.4426 -1.4237 0.5207 39734TIP3 H290102 2.744 5.703 12.503 0.0837 0.8927 0.1095 39735TIP3 OH290103 10.450 10.586 10.537 -0.0956 -0.1355 0.2157 39735TIP3 H190104 10.544 10.571 10.536 0.2728 1.9673 -0.9040 39735TIP3 H290105 10.425 10.594 10.445 -0.9982 1.3158 0.5598 39736TIP3 OH290106 9.307 0.219 13.377 0.0491 -0.4755 0.1159 39736TIP3 H190107 9.269 0.282 13.315 0.0546 1.8658 2.3281 39736TIP3 H290108 9.400 0.241 13.378 0.4099 -1.8597 -0.4762 39737TIP3 OH290109 11.719 9.388 1.668 0.0170 -0.2420 0.2644 39737TIP3 H190110 11.651 9.383 1.602 -0.6172 0.2107 0.8614 39737TIP3 H290111 11.738 9.481 1.676 2.1416 -0.4653 -1.2893 39738TIP3 OH290112 8.716 1.108 5.263 0.1769 -0.4695 -0.2245 39738TIP3 H190113 8.680 1.021 5.248 -0.1007 -0.2424 -0.9226 39738TIP3 H290114 8.643 1.157 5.301 0.6058 -0.7874 1.0475 39739TIP3 OH290115 9.161 9.911 14.082 -0.2036 0.0639 -0.0621 39739TIP3 H190116 9.241 9.920 14.135 0.2463 0.0585 -0.7360 39739TIP3 H290117 9.185 9.946 13.997 -1.0598 0.4629 -0.1431 39740TIP3 OH290118 3.153 11.915 13.005 -0.0274 -0.0870 0.2722 39740TIP3 H190119 3.128 11.834 13.048 -3.0333 0.8540 0.5531 39740TIP3 H290120 3.248 11.911 12.998 0.1510 -2.3633 2.7332 39741TIP3 OH290121 7.120 9.185 0.641 -0.0454 0.5822 -0.2597 39741TIP3 H190122 7.179 9.136 0.583 0.4559 -1.0063 1.5151 39741TIP3 H290123 7.178 9.240 0.693 -0.3089 0.4670 0.1565 39742TIP3 OH290124 3.851 1.043 11.845 0.0729 -0.0136 -0.3820 39742TIP3 H190125 3.926 1.058 11.788 -0.5874 -0.2538 -1.3347 39742TIP3 H290126 3.778 1.086 11.802 -0.2544 0.6568 0.7963 39743TIP3 OH290127 10.122 7.456 2.704 0.0551 -0.6709 0.5623 39743TIP3 H190128 10.114 7.546 2.737 1.2525 -0.0724 -0.6771 39743TIP3 H290129 10.085 7.459 2.616 3.8205 -0.2397 -1.2434 39744TIP3 OH290130 0.051 3.088 12.197 0.0706 0.1715 0.1165 39744TIP3 H190131 0.119 3.147 12.228 0.3749 0.1132 -0.4332 39744TIP3 H290132 12.111 3.145 12.154 0.2898 0.1152 -0.2823 39745TIP3 OH290133 9.718 6.972 3.860 -0.1655 0.0778 1.1594 39745TIP3 H190134 9.637 6.958 3.908 -0.5652 0.0921 0.5035 39745TIP3 H290135 9.710 6.916 3.782 2.4817 -3.7197 3.3047 39746TIP3 OH290136 1.258 6.914 6.221 0.0801 -0.5497 0.5644 39746TIP3 H190137 1.298 6.873 6.297 -1.2918 -0.3933 1.3976 39746TIP3 H290138 1.169 6.937 6.249 -0.6533 -0.9479 -1.2174 39747TIP3 OH290139 4.038 8.707 15.217 -0.3563 -0.1134 -0.8798 39747TIP3 H190140 3.981 8.721 15.141 -0.3285 -1.6548 -1.2311 39747TIP3 H290141 4.126 8.719 15.183 -0.3593 -0.4637 -1.0176 39748TIP3 OH290142 9.174 7.030 13.080 0.0002 -0.1801 -0.0880 39748TIP3 H190143 9.233 7.104 13.079 -1.8106 1.5313 3.0404 39748TIP3 H290144 9.219 6.963 13.132 0.6622 -0.3473 -0.8716 39749TIP3 OH290145 3.558 3.252 1.542 -0.2433 0.2260 -0.1716 39749TIP3 H190146 3.521 3.248 1.454 1.4662 0.8294 -0.9781 39749TIP3 H290147 3.629 3.316 1.534 1.7681 -1.7545 0.9425 39750TIP3 OH290148 2.683 4.907 4.521 -0.3360 0.0257 -0.5940 39750TIP3 H190149 2.647 4.994 4.500 0.2817 0.8720 1.6041 39750TIP3 H290150 2.770 4.907 4.481 -0.7368 -0.0162 -1.4954 39751TIP3 OH290151 1.693 3.833 1.652 0.0333 -0.0118 0.0715 39751TIP3 H190152 1.669 3.916 1.612 0.9189 0.3310 0.2420 39751TIP3 H290153 1.625 3.818 1.718 -0.1325 0.5736 0.0387 39752TIP3 OH290154 2.431 0.827 0.791 -0.5011 -0.3923 0.2096 39752TIP3 H190155 2.388 0.743 0.773 -0.5394 -0.4586 0.6089 39752TIP3 H290156 2.363 0.892 0.773 -0.3564 -0.4213 -0.4722 39753TIP3 OH290157 5.813 5.256 11.740 -0.6882 0.5613 0.6249 39753TIP3 H190158 5.813 5.234 11.834 0.8341 0.9344 0.7490 39753TIP3 H290159 5.905 5.272 11.720 -0.9149 -0.0579 -1.0778 39754TIP3 OH290160 0.267 2.557 10.280 -0.0119 -0.7655 0.8632 39754TIP3 H190161 0.188 2.595 10.241 1.3596 0.5351 -0.7933 39754TIP3 H290162 0.271 2.468 10.244 0.9744 0.2464 -1.8161 39755TIP3 OH290163 10.025 5.823 11.656 0.5420 0.3088 -0.5868 39755TIP3 H190164 9.976 5.905 11.662 -2.9316 -1.4691 -1.8408 39755TIP3 H290165 10.092 5.840 11.590 -2.2746 1.3342 -3.4681 39756TIP3 OH290166 2.372 5.086 10.232 0.0610 -0.2146 0.3555 39756TIP3 H190167 2.461 5.066 10.204 -0.3773 0.6824 -1.8768 39756TIP3 H290168 2.317 5.021 10.189 -0.4717 0.0019 0.6913 39757TIP3 OH290169 2.665 1.406 4.224 -0.0472 0.7139 -0.0957 39757TIP3 H190170 2.656 1.366 4.138 1.6115 1.9544 -0.9032 39757TIP3 H290171 2.756 1.438 4.227 -0.6425 2.4726 1.3098 39758TIP3 OH290172 2.995 10.442 14.566 0.0949 0.1061 0.3355 39758TIP3 H190173 3.019 10.406 14.652 -1.0409 2.5150 1.7520 39758TIP3 H290174 2.917 10.495 14.583 0.6225 1.7432 -1.9486 39759TIP3 OH290175 8.513 0.424 4.049 0.0524 -0.5229 -0.0756 39759TIP3 H190176 8.426 0.438 4.087 1.3016 0.1474 2.7802 39759TIP3 H290177 8.559 0.506 4.063 1.0507 -0.6986 -1.9831 39760TIP3 OH290178 7.342 3.556 1.074 0.5389 0.5306 0.7634 39760TIP3 H190179 7.266 3.551 1.016 2.1658 0.6065 -1.4945 39760TIP3 H290180 7.307 3.590 1.156 -2.1243 -0.9311 0.3417 39761TIP3 OH290181 8.672 6.897 12.493 -0.1781 0.3642 -0.1945 39761TIP3 H190182 8.672 6.986 12.528 -0.3925 0.5938 -0.7746 39761TIP3 H290183 8.711 6.905 12.406 3.2033 -0.6576 1.0786 39762TIP3 OH290184 2.104 0.071 12.278 0.6753 0.1893 -0.1216 39762TIP3 H190185 2.196 0.092 12.264 0.6101 0.6882 0.1735 39762TIP3 H290186 2.104 12.111 12.323 1.0078 0.5011 0.4602 39763TIP3 OH290187 6.743 11.465 3.277 0.4876 -0.4681 -0.7040 39763TIP3 H190188 6.715 11.470 3.369 -1.5433 1.6279 -1.3327 39763TIP3 H290189 6.830 11.505 3.277 0.7498 -0.9862 0.3647 39764TIP3 OH290190 5.281 11.752 10.787 -0.4722 0.2622 -0.2950 39764TIP3 H190191 5.318 11.814 10.724 -0.2781 0.3243 -0.1199 39764TIP3 H290192 5.336 11.674 10.780 -0.9066 -0.0125 -0.7424 39765TIP3 OH290193 2.380 11.778 2.441 0.3904 -0.4444 0.2125 39765TIP3 H190194 2.450 11.731 2.396 1.3717 1.4523 -0.3577 39765TIP3 H290195 2.369 11.732 2.525 1.3412 -1.6022 -0.2820 39766TIP3 OH290196 7.383 6.404 9.213 -0.1725 0.1168 -0.2077 39766TIP3 H190197 7.294 6.436 9.230 0.3990 0.7253 1.9720 39766TIP3 H290198 7.429 6.478 9.175 0.0332 0.6221 0.9774 39767TIP3 OH290199 1.818 4.646 11.518 0.2712 -0.3009 -0.5783 39767TIP3 H190200 1.837 4.655 11.425 -0.7938 -2.9875 -1.1515 39767TIP3 H290201 1.724 4.665 11.525 -0.1713 -2.3078 -0.5016 39768TIP3 OH290202 4.706 4.010 0.395 -0.4601 0.3166 -0.2573 39768TIP3 H190203 4.736 4.096 0.366 -0.6771 0.3390 -0.4257 39768TIP3 H290204 4.660 3.974 0.318 0.5120 -0.3782 -0.5271 39769TIP3 OH290205 8.442 11.003 0.651 0.9387 -0.0385 0.1872 39769TIP3 H190206 8.399 10.956 0.580 2.4308 1.1285 -1.5951 39769TIP3 H290207 8.477 11.082 0.609 2.3926 0.3988 2.0998 39770TIP3 OH290208 11.787 11.408 14.353 -0.3589 0.4495 -0.6297 39770TIP3 H190209 11.704 11.364 14.335 -0.1196 0.6418 -2.4233 39770TIP3 H290210 11.840 11.392 14.275 0.9645 1.1065 0.0959 39771TIP3 OH290211 7.399 10.952 5.206 -0.0444 -0.3980 -0.0799 39771TIP3 H190212 7.449 10.879 5.169 -0.5595 -0.0786 -1.4697 39771TIP3 H290213 7.452 10.983 5.279 0.4999 -1.7346 0.1197 39772TIP3 OH290214 10.126 6.673 12.113 -0.3464 -0.0310 -0.5168 39772TIP3 H190215 10.040 6.632 12.118 0.3234 -1.6419 -1.4989 39772TIP3 H290216 10.180 6.621 12.172 0.3752 -0.1939 -1.3074 39773TIP3 OH290217 0.305 6.042 14.003 -0.4370 -0.6366 -0.1591 39773TIP3 H190218 0.292 6.125 14.048 0.4976 -1.4819 1.8177 39773TIP3 H290219 0.400 6.033 13.996 -0.2518 -2.9988 2.8496 39774TIP3 OH290220 10.008 4.870 1.963 0.0709 0.0556 -0.4203 39774TIP3 H190221 10.057 4.791 1.942 2.1283 1.1834 -0.1260 39774TIP3 H290222 9.943 4.842 2.027 1.9698 -1.0953 1.1010 39775TIP3 OH290223 5.500 7.528 12.364 0.1919 -0.0819 0.1254 39775TIP3 H190224 5.513 7.516 12.270 -2.0233 2.0019 -0.5483 39775TIP3 H290225 5.576 7.485 12.404 2.1422 0.4443 -2.6633 39776TIP3 OH290226 7.749 4.704 1.869 0.0441 0.0409 0.8668 39776TIP3 H190227 7.763 4.794 1.900 -2.1682 0.2746 1.3933 39776TIP3 H290228 7.722 4.656 1.948 2.4076 -1.4559 0.8585 39777TIP3 OH290229 5.491 7.737 4.456 -0.4948 0.0238 -0.2614 39777TIP3 H190230 5.561 7.767 4.515 -0.6434 0.5289 -0.3377 39777TIP3 H290231 5.509 7.644 4.443 -0.1685 0.0203 0.1815 39778TIP3 OH290232 3.882 2.544 11.301 -0.1282 0.0647 -0.2262 39778TIP3 H190233 3.809 2.594 11.338 -0.4304 -0.7510 0.2978 39778TIP3 H290234 3.848 2.455 11.292 1.2055 -0.6435 1.2734 39779TIP3 OH290235 11.647 9.396 2.392 -0.3545 -0.2410 0.2276 39779TIP3 H190236 11.617 9.471 2.443 0.4041 0.5377 -0.4393 39779TIP3 H290237 11.575 9.375 2.333 0.2528 1.4598 -1.2004 39780TIP3 OH290238 9.196 6.531 11.631 -0.1944 0.2102 0.0058 39780TIP3 H190239 9.149 6.537 11.548 0.1283 -0.1744 -0.2096 39780TIP3 H290240 9.175 6.443 11.664 0.1157 0.1514 0.0553 39781TIP3 OH290241 1.108 3.572 14.397 -0.1356 0.0870 -0.1819 39781TIP3 H190242 1.083 3.501 14.339 0.6242 -1.1308 0.9215 39781TIP3 H290243 1.136 3.642 14.339 -2.7947 0.2801 -1.3593 39782TIP3 OH290244 6.510 2.886 1.420 0.0206 0.2669 0.1372 39782TIP3 H190245 6.544 2.797 1.418 0.7115 0.4996 1.0715 39782TIP3 H290246 6.580 2.938 1.459 -1.3107 0.7966 1.9696 39783TIP3 OH290247 1.324 1.468 14.357 0.3731 -0.3145 -0.1723 39783TIP3 H190248 1.381 1.428 14.422 0.4958 -0.7307 -0.5301 39783TIP3 H290249 1.244 1.414 14.357 0.1469 0.0189 0.0341 39784TIP3 OH290250 6.096 5.789 0.014 0.5391 0.1176 0.0129 39784TIP3 H190251 6.080 5.711 0.068 -1.1614 0.0676 -0.4983 39784TIP3 H290252 6.054 5.860 0.062 -0.7395 0.1201 -1.0513 39785TIP3 OH290253 7.682 0.152 0.072 -0.0638 -0.1029 0.6814 39785TIP3 H190254 7.639 0.084 0.123 -1.9308 0.2467 -0.3488 39785TIP3 H290255 7.718 0.212 0.138 -0.2334 -0.9594 1.5794 39786TIP3 OH290256 5.830 2.578 1.258 0.1689 0.4090 0.1682 39786TIP3 H190257 5.812 2.486 1.240 1.4229 0.1018 0.3580 39786TIP3 H290258 5.816 2.588 1.352 -1.1779 0.7312 -0.0449 39787TIP3 OH290259 11.186 7.315 13.078 0.2569 0.4190 -0.1934 39787TIP3 H190260 11.203 7.246 13.013 -0.7152 1.4323 -1.5916 39787TIP3 H290261 11.096 7.341 13.062 0.1927 1.1114 1.1939 39788TIP3 OH290262 7.499 2.397 2.004 -0.4035 -0.3196 -0.2170 39788TIP3 H190263 7.417 2.445 2.013 0.0044 0.3349 0.0505 39788TIP3 H290264 7.490 2.350 1.921 -0.3622 1.1202 -1.0636 39789TIP3 OH290265 4.577 8.170 1.484 -0.0509 -0.2699 -0.2576 39789TIP3 H190266 4.499 8.159 1.430 -0.3039 -2.5697 0.4553 39789TIP3 H290267 4.617 8.252 1.453 -2.7180 0.9939 -0.6374 39790TIP3 OH290268 5.890 3.214 2.988 -0.1030 -0.0977 0.3068 39790TIP3 H190269 5.862 3.193 3.077 -2.4336 1.7409 0.0968 39790TIP3 H290270 5.896 3.310 2.987 1.3493 -0.1626 -1.1448 39791TIP3 OH290271 10.975 1.784 0.283 0.4850 -0.2218 0.4331 39791TIP3 H190272 10.899 1.807 0.230 0.6180 -1.5150 -0.3537 39791TIP3 H290273 11.046 1.775 0.219 1.2882 0.8623 1.1427 39792TIP3 OH290274 10.888 1.733 12.672 -0.6058 0.0567 0.1392 39792TIP3 H190275 10.851 1.812 12.634 -0.7091 0.7511 1.6243 39792TIP3 H290276 10.879 1.667 12.603 -1.6628 1.0150 -0.6819 39793TIP3 OH290277 10.528 11.084 10.553 0.1576 -0.2062 0.2490 39793TIP3 H190278 10.495 11.063 10.640 0.0127 1.3161 0.5879 39793TIP3 H290279 10.482 11.023 10.495 0.2043 -1.1898 1.2058 39794TIP3 OH290280 9.429 6.718 0.015 -0.0514 0.0098 0.3262 39794TIP3 H190281 9.340 6.682 0.010 0.0571 -0.5198 1.7598 39794TIP3 H290282 9.486 6.646 15.447 -0.0061 -0.0812 0.6427 39795TIP3 OH290283 6.321 4.624 0.023 -0.3323 -0.4095 -0.1276 39795TIP3 H190284 6.343 4.680 15.410 -1.4386 -0.1008 -0.2490 39795TIP3 H290285 6.386 4.646 0.090 -1.4437 1.9691 0.2967 39796TIP3 OH290286 10.290 3.982 13.213 0.5337 0.3705 0.0848 39796TIP3 H190287 10.268 4.020 13.298 -0.7062 0.7891 -0.4029 39796TIP3 H290288 10.328 3.896 13.234 -1.0128 -0.1222 1.0281 39797TIP3 OH290289 3.280 4.177 13.417 -0.5171 -0.6863 0.6258 39797TIP3 H190290 3.217 4.179 13.345 -0.9338 -2.2695 0.9153 39797TIP3 H290291 3.287 4.085 13.440 -1.0034 -0.1743 3.1345 39798TIP3 OH290292 11.122 3.124 0.907 0.2010 0.5269 -0.2624 39798TIP3 H190293 11.067 3.050 0.882 -2.4512 2.6931 -1.4491 39798TIP3 H290294 11.119 3.125 1.003 0.1990 -0.8049 -0.2361 39799TIP3 OH290295 10.513 9.773 4.970 0.2669 0.0598 0.2587 39799TIP3 H190296 10.556 9.792 4.887 -0.6078 -1.2160 -0.5292 39799TIP3 H290297 10.426 9.814 4.962 -0.5962 -1.7648 -0.3479 39800TIP3 OH290298 10.693 3.484 3.702 1.0735 -0.4842 -0.3265 39800TIP3 H190299 10.682 3.401 3.655 1.6465 -0.6849 -0.1178 39800TIP3 H290300 10.703 3.549 3.633 -1.3221 -0.2603 -0.5544 39801TIP3 OH290301 5.162 3.704 10.528 0.2309 -0.5003 0.7151 39801TIP3 H190302 5.184 3.676 10.617 3.0941 -0.8815 -0.0204 39801TIP3 H290303 5.241 3.746 10.495 -1.3401 1.2832 -1.0832 39802TIP3 OH290304 11.621 3.670 2.369 -0.6015 -0.0548 0.0607 39802TIP3 H190305 11.613 3.577 2.389 2.0838 -0.2349 0.6788 39802TIP3 H290306 11.564 3.714 2.432 -0.2803 -1.1675 1.1553 39803TIP3 OH290307 7.396 1.338 8.987 0.0785 0.0554 -0.1778 39803TIP3 H190308 7.329 1.342 9.055 -0.6874 -0.8190 -0.8393 39803TIP3 H290309 7.348 1.310 8.909 1.0718 0.2788 -0.8800 39804TIP3 OH290310 2.018 7.309 4.103 0.2622 0.2271 0.3461 39804TIP3 H190311 1.967 7.391 4.101 -2.0858 -1.1319 0.2484 39804TIP3 H290312 2.048 7.298 4.013 1.4686 1.4435 0.5651 39805TIP3 OH290313 10.761 1.402 13.025 -0.6010 -0.3151 0.3947 39805TIP3 H190314 10.720 1.456 13.092 -1.5332 2.5089 -2.2346 39805TIP3 H290315 10.821 1.460 12.979 -1.4112 -1.4990 -2.4079 39806TIP3 OH290316 7.891 0.395 15.411 0.3077 0.1591 -0.3969 39806TIP3 H190317 7.871 0.366 0.039 -0.5828 1.5655 -0.1163 39806TIP3 H290318 7.984 0.418 15.414 0.5673 -0.8437 -0.1499 39807TIP3 OH290319 11.010 9.737 3.126 0.1524 -0.3895 -0.5079 39807TIP3 H190320 10.934 9.760 3.072 -0.6900 1.2621 1.2923 39807TIP3 H290321 10.992 9.647 3.155 0.3643 -1.1099 -2.4457 39808TIP3 OH290322 6.676 6.018 13.368 0.0876 -0.5136 -0.1755 39808TIP3 H190323 6.613 6.022 13.440 -1.9146 0.6105 -1.8794 39808TIP3 H290324 6.657 5.935 13.324 -0.8794 0.1964 -1.1803 39809TIP3 OH290325 2.538 1.065 0.511 -0.2916 0.1220 0.5929 39809TIP3 H190326 2.448 1.100 0.512 -0.0020 0.9931 -1.1159 39809TIP3 H290327 2.544 1.015 0.430 1.2864 1.5772 -0.2538 39810TIP3 OH290328 3.735 8.457 11.239 -0.1656 0.1530 0.0504 39810TIP3 H190329 3.688 8.374 11.238 -0.6732 0.4100 1.2051 39810TIP3 H290330 3.695 8.507 11.310 1.1935 0.7687 0.4217 39811TIP3 OH290331 3.284 0.097 2.960 0.1489 -0.0395 -0.6253 39811TIP3 H190332 3.325 0.136 3.037 -0.0594 3.7256 -2.2282 39811TIP3 H290333 3.191 0.099 2.978 0.0559 1.4257 -1.1351 39812TIP3 OH290334 3.761 0.440 3.970 0.6094 0.3287 -0.5892 39812TIP3 H190335 3.753 0.446 3.875 1.6425 0.0670 -0.7024 39812TIP3 H290336 3.794 0.526 3.997 -1.5291 1.0891 -0.2288 39813TIP3 OH290337 11.344 2.195 0.544 0.2241 -0.5236 0.3426 39813TIP3 H190338 11.424 2.181 0.493 -1.4413 0.2662 -2.7568 39813TIP3 H290339 11.318 2.107 0.573 0.8317 -1.1408 -0.9049 39814TIP3 OH290340 0.192 5.284 5.272 0.2396 -0.4259 -0.3016 39814TIP3 H190341 0.175 5.269 5.179 0.4143 -1.0319 -0.2420 39814TIP3 H290342 0.264 5.347 5.274 0.8768 -1.1359 -0.5924 39815TIP3 OH290343 1.509 1.093 13.483 -0.1225 0.0423 -0.2824 39815TIP3 H190344 1.461 1.082 13.565 3.1346 0.0496 1.7559 39815TIP3 H290345 1.464 1.167 13.440 -0.5674 1.5766 2.5761 39816TIP3 OH290346 11.916 9.429 2.041 0.4039 -0.3589 -0.7393 39816TIP3 H190347 11.976 9.492 2.082 1.0689 -0.0505 -2.1230 39816TIP3 H290348 11.839 9.480 2.018 0.2155 -0.4378 -0.3008 39817TIP3 OH290349 12.063 5.177 13.228 -0.3499 -0.0086 0.0644 39817TIP3 H190350 0.034 5.188 13.222 -0.5017 1.6128 0.2338 39817TIP3 H290351 12.043 5.194 13.320 -0.8729 0.3681 -0.1126 39818TIP3 OH290352 2.260 5.798 13.960 0.3949 0.0001 0.6063 39818TIP3 H190353 2.311 5.735 14.012 -0.6637 -1.0737 0.3925 39818TIP3 H290354 2.315 5.876 13.957 2.6325 -1.4852 -0.6595 39819TIP3 OH290355 6.655 11.694 10.050 0.1616 0.0739 0.4568 39819TIP3 H190356 6.717 11.762 10.023 -1.9222 1.9423 0.0715 39819TIP3 H290357 6.569 11.729 10.026 -1.0865 -2.3402 1.0718 39820TIP3 OH290358 2.687 1.930 3.292 -0.0727 -0.2584 -0.4383 39820TIP3 H190359 2.762 1.903 3.240 -0.9382 0.4355 -2.1244 39820TIP3 H290360 2.613 1.881 3.256 -0.3463 -1.5707 1.7405 39821TIP3 OH290361 12.089 1.550 10.130 0.2354 0.0192 -0.5391 39821TIP3 H190362 12.089 1.566 10.036 0.1396 -0.1770 -0.5746 39821TIP3 H290363 0.015 1.623 10.168 1.2537 -0.4871 -0.8468 39822TIP3 OH290364 4.384 5.926 4.903 0.1359 -0.0674 -0.1774 39822TIP3 H190365 4.316 5.882 4.954 1.2882 -0.4374 1.1014 39822TIP3 H290366 4.462 5.871 4.914 0.9642 0.9746 -0.6112 39823TIP3 OH290367 4.454 11.648 2.610 0.0260 -0.2091 -0.0396 39823TIP3 H190368 4.454 11.664 2.704 -1.0264 2.3618 -0.3896 39823TIP3 H290369 4.382 11.587 2.595 -2.2660 2.1672 0.5444 39824TIP3 OH290370 4.748 5.217 12.664 -0.2479 0.3791 -0.1521 39824TIP3 H190371 4.682 5.250 12.725 -0.1452 0.7638 -0.2414 39824TIP3 H290372 4.730 5.124 12.656 0.2630 0.1545 1.1213 39825TIP3 OH290373 5.129 10.150 11.192 -0.0347 0.7564 0.2597 39825TIP3 H190374 5.085 10.142 11.107 0.7240 -0.8973 -0.0173 39825TIP3 H290375 5.086 10.085 11.248 1.8139 -0.7266 0.0536 39826TIP3 OH290376 3.114 2.617 3.233 0.0896 0.0892 0.3905 39826TIP3 H190377 3.020 2.621 3.249 -0.0949 -1.5193 -0.1082 39826TIP3 H290378 3.123 2.630 3.138 0.4583 1.1242 0.5574 39827TIP3 OH290379 11.720 8.766 12.359 -0.2860 0.2072 -0.1811 39827TIP3 H190380 11.657 8.756 12.287 0.8360 -0.1835 -1.1262 39827TIP3 H290381 11.665 8.791 12.434 -1.5443 0.1173 -1.0274 39828TIP3 OH290382 8.928 11.977 4.903 0.2270 -0.3476 0.3662 39828TIP3 H190383 8.853 11.918 4.909 1.2989 -1.9028 -0.7246 39828TIP3 H290384 8.921 12.016 4.816 0.4836 -0.2351 0.3934 39829TIP3 OH290385 11.917 5.478 11.354 -0.0584 0.2744 -0.3188 39829TIP3 H190386 11.903 5.482 11.260 1.3917 0.7542 -0.5398 39829TIP3 H290387 12.007 5.447 11.364 -0.2092 0.1721 0.9061 39830TIP3 OH290388 8.575 2.519 10.967 -0.4547 -0.1162 0.4515 39830TIP3 H190389 8.591 2.556 11.054 0.0289 0.2327 0.2154 39830TIP3 H290390 8.662 2.499 10.933 -0.4029 2.2113 -1.0220 39831TIP3 OH290391 2.057 1.403 2.164 0.0755 -0.1426 -0.2357 39831TIP3 H190392 2.074 1.497 2.152 0.1317 -0.3484 -2.1898 39831TIP3 H290393 2.130 1.372 2.216 0.8875 0.6425 -0.8633 39832TIP3 OH290394 5.115 2.298 13.593 0.1421 -0.5203 0.4126 39832TIP3 H190395 5.186 2.283 13.654 0.2158 1.0508 0.7567 39832TIP3 H290396 5.100 2.393 13.596 -0.5602 -0.5387 -1.2029 39833TIP3 OH290397 2.357 2.429 10.938 0.1999 0.0962 0.1660 39833TIP3 H190398 2.411 2.380 10.876 -0.6139 -0.0061 -0.4669 39833TIP3 H290399 2.303 2.363 10.981 -0.6376 0.3837 -0.4271 39834TIP3 OH290400 3.311 4.970 11.123 -0.1482 0.1250 -0.1966 39834TIP3 H190401 3.385 4.912 11.105 2.4149 2.9215 0.3750 39834TIP3 H290402 3.318 4.988 11.217 0.4451 2.7685 -0.6517 39835TIP3 OH290403 0.744 2.811 10.777 0.2988 -0.9364 0.0222 39835TIP3 H190404 0.711 2.785 10.691 1.6538 -0.2096 -0.7546 39835TIP3 H290405 0.835 2.781 10.778 -0.4966 -3.6891 2.4401 39836TIP3 OH290406 1.435 6.523 13.643 -0.2247 -0.3380 0.1851 39836TIP3 H190407 1.455 6.616 13.635 1.1434 -0.5305 1.0675 39836TIP3 H290408 1.384 6.516 13.724 0.7265 -0.4824 0.7900 39837TIP3 OH290409 6.909 3.082 15.377 -0.2626 0.3958 -0.1484 39837TIP3 H190410 6.955 3.013 15.331 -0.3094 0.3599 -0.1411 39837TIP3 H290411 6.819 3.050 15.386 0.2938 -0.7272 2.2183 39838TIP3 OH290412 9.224 9.677 1.537 0.7276 -0.1261 -0.4442 39838TIP3 H190413 9.258 9.721 1.459 -1.7582 1.0234 -0.9844 39838TIP3 H290414 9.196 9.592 1.506 0.4852 0.0230 -0.6392 39839TIP3 OH290415 4.308 1.667 1.106 0.5676 0.2998 -0.0565 39839TIP3 H190416 4.385 1.675 1.050 0.1156 0.2238 -0.6892 39839TIP3 H290417 4.248 1.610 1.058 0.1551 0.2706 0.4799 39840TIP3 OH290418 6.261 5.125 3.293 0.6014 -0.7399 -0.5169 39840TIP3 H190419 6.242 5.180 3.369 2.0825 -1.1347 0.1673 39840TIP3 H290420 6.303 5.184 3.230 1.8485 -0.9713 0.0691 39841TIP3 OH290421 10.773 0.276 3.608 0.4225 0.3520 0.0603 39841TIP3 H190422 10.684 0.245 3.620 -0.0258 2.0479 1.5190 39841TIP3 H290423 10.819 0.251 3.688 0.5623 1.6592 0.4132 39842TIP3 OH290424 0.539 10.446 13.849 0.0725 -0.4510 0.1525 39842TIP3 H190425 0.559 10.355 13.827 0.0312 -0.6653 0.9737 39842TIP3 H290426 0.451 10.443 13.887 -0.6604 0.1839 -1.4111 39843TIP3 OH290427 8.542 8.614 13.891 -0.4895 -0.1459 -0.5164 39843TIP3 H190428 8.462 8.566 13.914 0.2760 -1.0896 0.2714 39843TIP3 H290429 8.608 8.581 13.953 0.0917 1.8917 0.0007 39844TIP3 OH290430 6.614 4.240 15.214 -0.1119 0.2362 0.3773 39844TIP3 H190431 6.593 4.331 15.196 -0.4367 0.4809 1.8777 39844TIP3 H290432 6.677 4.216 15.146 -1.4837 0.9653 -1.2124 39845TIP3 OH290433 6.383 1.431 15.052 0.4582 -0.3382 -0.4241 39845TIP3 H190434 6.321 1.456 15.120 -0.5812 -1.5178 -0.8933 39845TIP3 H290435 6.467 1.464 15.082 -0.2713 0.6283 0.6005 39846TIP3 OH290436 11.904 10.710 3.614 0.0753 0.0716 -0.4332 39846TIP3 H190437 11.812 10.709 3.589 -0.1318 1.1474 0.2251 39846TIP3 H290438 11.947 10.759 3.545 -0.3615 2.2840 0.7852 39847TIP3 OH290439 11.025 4.708 5.672 0.3674 -0.4275 -0.0551 39847TIP3 H190440 10.976 4.669 5.745 0.1711 0.4341 0.2977 39847TIP3 H290441 10.976 4.684 5.594 -0.1893 -0.2212 0.2267 39848TIP3 OH290442 11.556 5.765 3.986 -0.3215 0.1379 -0.2042 39848TIP3 H190443 11.590 5.720 3.909 0.7741 0.0070 0.3448 39848TIP3 H290444 11.506 5.697 4.033 0.8695 -0.4042 0.3361 39849TIP3 OH290445 1.720 1.461 12.637 -0.5772 0.3285 0.2143 39849TIP3 H190446 1.784 1.448 12.707 -0.1595 0.7356 -0.0832 39849TIP3 H290447 1.766 1.435 12.557 -0.4602 1.4612 -0.1156 39850TIP3 OH290448 9.541 0.692 14.676 0.3642 0.0785 0.5060 39850TIP3 H190449 9.544 0.615 14.618 -1.4079 0.1594 0.2512 39850TIP3 H290450 9.538 0.654 14.764 -0.9373 -0.1961 0.3676 39851TIP3 OH290451 11.782 2.105 10.009 -0.2347 0.2167 -0.1056 39851TIP3 H190452 11.840 2.065 10.073 0.6159 1.2929 -0.1780 39851TIP3 H290453 11.758 2.032 9.950 1.9554 -0.0613 -0.7462 39852TIP3 OH290454 5.699 1.082 11.010 0.4583 0.1492 -0.3207 39852TIP3 H190455 5.687 0.987 11.007 0.5650 0.1551 -2.0283 39852TIP3 H290456 5.768 1.096 11.074 -2.2567 -0.5694 3.0122 39853TIP3 OH290457 4.211 4.735 14.940 -0.3626 0.2401 0.1501 39853TIP3 H190458 4.197 4.828 14.956 -1.2595 -0.1009 1.6441 39853TIP3 H290459 4.157 4.715 14.864 -1.0010 0.7524 0.4555 39854TIP3 OH290460 8.480 8.673 1.250 -0.3317 -0.0693 0.3798 39854TIP3 H190461 8.565 8.630 1.241 -0.8259 -1.2296 1.0598 39854TIP3 H290462 8.455 8.659 1.342 -1.6029 -0.4371 0.0013 39855TIP3 OH290463 1.203 5.928 11.967 -0.3381 -0.1863 0.0314 39855TIP3 H190464 1.233 6.017 11.950 0.9656 -0.8112 -1.1828 39855TIP3 H290465 1.279 5.873 11.950 -1.4942 -1.6565 -0.6724 39856TIP3 OH290466 7.642 1.362 1.535 0.3060 -0.2732 -0.1196 39856TIP3 H190467 7.561 1.350 1.486 -0.1197 0.6317 0.3283 39856TIP3 H290468 7.632 1.448 1.576 2.1588 0.5768 -1.3143 39857TIP3 OH290469 5.635 0.127 8.805 -0.1523 0.2784 0.0470 39857TIP3 H190470 5.614 0.110 8.896 1.2214 2.2118 0.7879 39857TIP3 H290471 5.678 0.047 8.775 -1.0283 -0.5519 0.9141 39858TIP3 OH290472 7.840 0.581 12.003 -0.3229 0.1422 0.0462 39858TIP3 H190473 7.788 0.661 11.988 -2.4885 -1.3128 -0.6692 39858TIP3 H290474 7.790 0.532 12.068 0.5865 -0.9590 -0.0545 39859TIP3 OH290475 10.191 2.260 2.810 -0.4266 -0.1958 -0.4967 39859TIP3 H190476 10.249 2.327 2.774 1.7898 -2.5298 -1.6316 39859TIP3 H290477 10.196 2.273 2.905 -0.7949 1.7630 -0.7138 39860TIP3 OH290478 10.987 8.920 6.522 0.3263 0.1359 0.6272 39860TIP3 H190479 11.006 9.005 6.482 -2.5292 -0.3627 -2.2919 39860TIP3 H290480 11.065 8.867 6.504 0.7918 1.1891 -0.6589 39861TIP3 OH290481 1.021 0.731 10.095 0.5969 -0.2462 0.7706 39861TIP3 H190482 1.007 0.643 10.059 1.2432 0.6869 -2.0906 39861TIP3 H290483 1.018 0.720 10.190 0.4577 -3.3030 0.4979 39862TIP3 OH290484 12.021 5.731 3.159 -0.3198 -0.1081 0.5637 39862TIP3 H190485 11.945 5.752 3.105 -0.2276 -1.1335 0.0215 39862TIP3 H290486 11.992 5.658 3.214 0.8135 -1.7487 -0.9348 39863TIP3 OH290487 8.566 2.183 2.911 0.5069 -0.3217 -0.4067 39863TIP3 H190488 8.475 2.161 2.932 0.7743 -0.6480 0.4243 39863TIP3 H290489 8.613 2.100 2.914 1.0036 -0.0304 0.0851 39864TIP3 OH290490 3.092 11.179 2.254 -0.1991 -0.1329 0.3460 39864TIP3 H190491 3.004 11.201 2.284 -0.2543 0.2286 -0.0733 39864TIP3 H290492 3.079 11.139 2.168 0.1001 0.6278 -0.0606 39865TIP3 OH290493 6.860 0.325 13.025 -0.3236 0.1998 -0.3324 39865TIP3 H190494 6.898 0.386 12.962 -0.7694 -0.3812 -1.1809 39865TIP3 H290495 6.836 0.248 12.973 -0.1324 -0.5504 0.6437 39866TIP3 OH290496 9.616 10.434 3.664 0.2206 0.1801 0.4409 39866TIP3 H190497 9.659 10.438 3.579 0.6565 1.0384 0.6834 39866TIP3 H290498 9.676 10.385 3.720 -0.5919 -1.3830 -0.0254 39867TIP3 OH290499 3.943 3.760 4.732 -0.0644 -0.2550 0.0455 39867TIP3 H190500 3.906 3.836 4.687 -0.5778 -0.5680 -0.0683 39867TIP3 H290501 3.972 3.702 4.662 1.0138 0.1600 0.1343 39868TIP3 OH290502 5.010 4.790 1.089 -0.6239 0.2236 -0.0666 39868TIP3 H190503 4.958 4.806 1.011 -0.8942 0.3457 0.1390 39868TIP3 H290504 4.958 4.730 1.142 1.0149 -2.6594 -1.5118 39869TIP3 OH290505 6.740 2.948 11.377 -0.2696 0.3868 0.2999 39869TIP3 H190506 6.651 2.918 11.358 -0.1424 1.1481 -1.6896 39869TIP3 H290507 6.747 2.942 11.472 -2.2944 -0.1019 0.4638 39870TIP3 OH290508 2.499 7.461 12.658 0.3312 -0.5928 -0.0543 39870TIP3 H190509 2.515 7.431 12.569 -0.3841 1.1123 -0.7993 39870TIP3 H290510 2.539 7.548 12.662 -1.6398 0.3337 0.5415 39871TIP3 OH290511 5.886 9.651 12.360 -0.0436 -0.4883 -0.5109 39871TIP3 H190512 5.935 9.729 12.331 0.0211 -0.4807 -0.3824 39871TIP3 H290513 5.827 9.684 12.428 0.2780 -0.6279 -0.1619 39872TIP3 OH290514 9.118 1.102 13.261 -0.1123 0.3617 1.0056 39872TIP3 H190515 9.098 1.194 13.245 0.9633 0.8701 2.4266 39872TIP3 H290516 9.105 1.091 13.355 -2.4742 -1.5547 0.5659 39873TIP3 OH290517 7.000 1.147 13.539 0.1107 0.0610 -0.2045 39873TIP3 H190518 6.956 1.180 13.617 -0.4171 1.7851 -1.1911 39873TIP3 H290519 6.952 1.066 13.518 -0.1723 -0.0672 0.8374 39874TIP3 OH290520 4.775 9.076 11.779 0.1156 0.0194 -0.3176 39874TIP3 H190521 4.722 9.012 11.732 0.3187 0.4776 -1.1921 39874TIP3 H290522 4.786 9.039 11.866 2.4144 -2.4298 -1.5065 39875TIP3 OH290523 5.472 2.781 3.464 -0.2818 -0.8099 -0.4075 39875TIP3 H190524 5.488 2.692 3.493 -1.3755 -0.9556 -0.1841 39875TIP3 H290525 5.376 2.786 3.456 -0.2406 0.3697 -0.3132 39876TIP3 OH290526 8.139 1.332 2.384 -0.1079 -0.6982 0.5383 39876TIP3 H190527 8.050 1.332 2.349 -0.1736 -0.0866 0.6871 39876TIP3 H290528 8.128 1.343 2.478 0.1158 -0.8694 0.5838 39877TIP3 OH290529 8.762 0.881 12.734 -0.3345 0.1230 -0.0473 39877TIP3 H190530 8.730 0.868 12.824 -1.3731 0.1101 -0.4082 39877TIP3 H290531 8.708 0.952 12.699 -2.5797 -2.2665 -1.8711 39878TIP3 OH290532 11.091 10.137 11.765 0.6538 -0.0002 0.3394 39878TIP3 H190533 11.149 10.116 11.838 0.0982 0.0609 0.8083 39878TIP3 H290534 11.008 10.095 11.788 0.9064 -1.3332 -1.0115 39879TIP3 OH290535 4.467 0.287 14.309 -0.1360 0.2215 0.0425 39879TIP3 H190536 4.447 0.215 14.369 -1.5109 1.7774 1.5757 39879TIP3 H290537 4.491 0.359 14.367 4.4660 0.2515 -1.5047 39880TIP3 OH290538 8.538 3.951 11.237 0.0028 -0.2858 -0.1766 39880TIP3 H190539 8.524 3.857 11.227 0.1688 -0.2634 -0.6642 39880TIP3 H290540 8.528 3.967 11.331 0.0685 -0.8039 -0.0765 39881TIP3 OH290541 8.913 3.086 3.569 0.4474 0.8783 0.1899 39881TIP3 H190542 8.846 3.098 3.502 0.6009 0.1359 -0.1116 39881TIP3 H290543 8.992 3.063 3.520 0.7989 1.2522 0.5716 39882TIP3 OH290544 3.779 4.185 14.581 -0.2822 0.7513 -0.3342 39882TIP3 H190545 3.743 4.238 14.653 -1.4019 0.0104 -0.3170 39882TIP3 H290546 3.744 4.097 14.596 2.8574 -0.4963 0.6051 39883TIP3 OH290547 7.932 4.696 2.696 -0.1880 0.2601 0.0745 39883TIP3 H190548 7.996 4.739 2.639 -1.0822 -0.1641 -1.2835 39883TIP3 H290549 7.978 4.686 2.779 1.4265 0.2009 -0.7834 39884TIP3 OH290550 6.427 10.473 3.363 -0.6546 -0.5103 0.4020 39884TIP3 H190551 6.352 10.532 3.351 -1.3200 -1.3571 0.2713 39884TIP3 H290552 6.401 10.393 3.316 0.7031 -0.5079 -0.3961 39885TIP3 OH290553 4.390 3.992 5.016 -0.0410 0.2600 -0.0813 39885TIP3 H190554 4.314 3.959 5.064 -0.2523 -0.9034 -1.1596 39885TIP3 H290555 4.358 4.072 4.974 -0.5453 0.0196 -0.1666 39886TIP3 OH290556 4.060 3.967 4.929 0.4302 0.0138 -0.0183 39886TIP3 H190557 4.034 3.910 4.857 -1.2147 -0.2493 0.7489 39886TIP3 H290558 4.087 3.907 4.998 -0.9206 0.1515 0.6494 39887TIP3 OH290559 5.809 10.612 11.663 -0.2284 0.6879 -0.1797 39887TIP3 H190560 5.832 10.640 11.574 -0.4766 0.5543 -0.2885 39887TIP3 H290561 5.714 10.627 11.668 -0.4621 -0.6164 -0.4201 39888TIP3 OH290562 11.571 0.962 2.797 0.0069 0.1206 0.5649 39888TIP3 H190563 11.552 1.038 2.853 -0.0621 -0.4454 1.3190 39888TIP3 H290564 11.485 0.933 2.766 0.0181 0.2487 0.4132 39889TIP3 OH290565 1.210 5.251 4.194 0.6244 0.2378 0.4940 39889TIP3 H190566 1.167 5.267 4.110 0.1719 0.0302 0.6797 39889TIP3 H290567 1.190 5.159 4.213 0.5530 0.3436 0.9237 39890TIP3 OH290568 3.769 1.410 12.463 0.1273 0.6368 0.2087 39890TIP3 H190569 3.813 1.366 12.391 -0.7829 0.9656 -0.5681 39890TIP3 H290570 3.785 1.503 12.447 2.5591 0.6620 2.1708 39891TIP3 OH290571 3.378 2.341 2.774 -0.2837 0.1749 -0.1246 39891TIP3 H190572 3.286 2.353 2.749 -0.5614 1.2281 1.3065 39891TIP3 H290573 3.418 2.427 2.760 0.2559 -0.0203 0.1775 39892TIP3 OH290574 4.755 7.543 12.433 0.2618 -0.0967 -0.0441 39892TIP3 H190575 4.783 7.618 12.381 0.3917 0.0638 0.2548 39892TIP3 H290576 4.745 7.472 12.370 -0.8987 0.4418 -0.4893 39893TIP3 OH290577 8.939 8.746 14.057 0.7261 0.6526 0.5423 39893TIP3 H190578 9.018 8.775 14.012 0.8715 0.1755 0.4863 39893TIP3 H290579 8.971 8.709 14.140 0.4836 1.2945 0.9361 39894TIP3 OH290580 12.057 2.831 13.095 0.9658 -0.2156 0.8820 39894TIP3 H190581 12.082 2.885 13.019 1.5941 -1.2767 0.3080 39894TIP3 H290582 12.112 2.864 13.166 -0.0044 1.1482 1.0435 39895TIP3 OH290583 12.010 2.899 11.777 -0.0022 -0.2526 0.2134 39895TIP3 H190584 12.069 2.972 11.792 0.3048 0.0494 -2.0582 39895TIP3 H290585 11.991 2.902 11.683 -0.1282 -2.9787 0.0554 39896TIP3 OH290586 3.116 2.792 3.785 0.1043 0.2291 -0.1698 39896TIP3 H190587 3.161 2.711 3.760 0.4550 0.1570 0.6668 39896TIP3 H290588 3.023 2.769 3.782 0.2238 -0.5536 1.1511 39897TIP3 OH290589 7.865 1.623 13.457 -0.1559 0.1910 0.5504 39897TIP3 H190590 7.838 1.703 13.412 -0.6535 -0.3688 -0.1698 39897TIP3 H290591 7.792 1.562 13.444 0.4195 -0.5422 0.6663 39898TIP3 OH290592 1.544 11.608 5.564 0.1324 -0.2850 -0.4223 39898TIP3 H190593 1.552 11.697 5.600 1.9407 -0.4045 -0.4151 39898TIP3 H290594 1.460 11.608 5.519 0.2421 1.5444 -0.7072 39899TIP3 OH290595 9.672 1.328 13.715 -0.6146 -0.4740 -0.5292 39899TIP3 H190596 9.712 1.344 13.801 -0.2599 -2.1085 -0.3499 39899TIP3 H290597 9.720 1.386 13.656 -2.3133 2.3127 0.6457 39900TIP3 OH290598 4.283 2.947 11.371 0.6296 -0.2865 0.0862 39900TIP3 H190599 4.317 2.918 11.455 0.7081 0.8811 0.4741 39900TIP3 H290600 4.221 2.879 11.345 1.9853 -1.6019 0.1696 39901TIP3 OH290601 10.720 11.188 10.234 -0.4228 -0.1897 0.0263 39901TIP3 H190602 10.627 11.204 10.253 -0.1370 0.7790 0.6911 39901TIP3 H290603 10.720 11.148 10.147 -1.4276 0.4198 -0.2743 39902TIP3 OH290604 2.124 9.642 11.284 0.3238 -0.2559 0.2203 39902TIP3 H190605 2.121 9.697 11.205 -3.6313 -3.2465 -2.1174 39902TIP3 H290606 2.048 9.670 11.335 -0.4617 -1.9904 0.0614 39903TIP3 OH290607 6.591 7.850 10.498 -0.1403 0.0527 0.0793 39903TIP3 H190608 6.641 7.787 10.549 -1.0274 -0.4242 0.3916 39903TIP3 H290609 6.566 7.802 10.419 0.0998 0.3626 -0.1851 39904TIP3 OH290610 1.801 2.782 14.822 0.8937 0.1241 -0.0033 39904TIP3 H190611 1.717 2.826 14.814 -0.2139 -2.0855 -1.8761 39904TIP3 H290612 1.864 2.851 14.844 -1.1362 2.0788 -0.0815 39905TIP3 OH290613 0.900 7.805 13.482 -0.2262 0.1767 -0.2050 39905TIP3 H190614 0.830 7.740 13.469 0.5178 -0.3722 -1.7858 39905TIP3 H290615 0.901 7.820 13.576 -2.3577 0.0938 -0.1041 39906TIP3 OH290616 2.478 10.119 10.605 0.1330 -0.0669 0.1205 39906TIP3 H190617 2.437 10.139 10.689 0.1837 0.7156 -0.0351 39906TIP3 H290618 2.537 10.192 10.589 0.8012 -0.6629 -0.1674 39907TIP3 OH290619 7.886 1.046 0.039 -0.7420 0.2468 0.4721 39907TIP3 H190620 7.795 1.030 0.016 -0.4089 -0.9722 -0.0928 39907TIP3 H290621 7.930 0.962 0.023 0.2766 0.5066 1.7466 39908TIP3 OH290622 11.695 9.494 5.396 0.3534 -0.6161 0.4369 39908TIP3 H190623 11.677 9.413 5.442 -1.6286 -0.9799 -0.8732 39908TIP3 H290624 11.645 9.561 5.442 -0.4623 -0.7178 -0.2764 39909TIP3 OH290625 6.056 6.912 10.594 0.1142 0.3469 -0.5162 39909TIP3 H190626 6.103 6.872 10.521 0.1031 1.9245 -1.4290 39909TIP3 H290627 6.123 6.959 10.643 0.1944 -1.0278 0.7805 39910TIP3 OH290628 6.470 9.363 12.285 -0.1570 -0.6512 0.5445 39910TIP3 H190629 6.376 9.370 12.303 -0.9738 -0.1065 -3.0965 39910TIP3 H290630 6.506 9.448 12.309 -0.3405 -1.1504 2.7999 39911TIP3 OH290631 5.296 1.713 1.699 0.0632 -0.5228 -0.0647 39911TIP3 H190632 5.390 1.733 1.695 0.1651 -0.5369 1.5982 39911TIP3 H290633 5.255 1.796 1.721 -0.2914 -0.5670 -0.5623 39912TIP3 OH290634 10.859 2.895 12.040 -0.3655 -0.4431 0.5567 39912TIP3 H190635 10.921 2.948 11.990 -1.5415 -0.3437 -0.8326 39912TIP3 H290636 10.812 2.958 12.094 -0.2411 -0.3523 0.5586 39913TIP3 OH290637 4.186 4.345 13.064 0.0453 -0.1153 0.2357 39913TIP3 H190638 4.263 4.336 13.119 -0.8177 -0.3582 1.4573 39913TIP3 H290639 4.219 4.382 12.982 1.6275 -1.4053 0.2398 39914TIP3 OH290640 5.347 4.361 3.359 0.0549 0.0576 -0.3415 39914TIP3 H190641 5.301 4.418 3.297 2.2294 0.3501 -1.8073 39914TIP3 H290642 5.308 4.381 3.444 -0.5704 2.3122 -1.0842 39915TIP3 OH290643 7.604 1.201 12.602 -0.1409 0.1383 -0.3804 39915TIP3 H190644 7.584 1.211 12.695 0.1203 -0.2887 -0.2780 39915TIP3 H290645 7.521 1.222 12.558 -0.5426 -0.6309 -0.0071 39916TIP3 OH290646 11.083 11.667 2.972 0.4923 -0.2077 -0.2876 39916TIP3 H190647 11.002 11.717 2.959 -0.8039 -1.6611 1.5995 39916TIP3 H290648 11.135 11.685 2.894 -0.9975 1.9771 -0.8871 39917TIP3 OH290649 0.374 7.132 3.812 0.2084 0.5319 -0.0936 39917TIP3 H190650 0.434 7.065 3.843 -0.0303 1.0885 1.7301 39917TIP3 H290651 0.430 7.205 3.784 0.4178 0.2513 -0.4076 39918TIP3 OH290652 11.058 0.079 12.251 -0.2441 1.0457 -0.4707 39918TIP3 H190653 11.079 0.087 12.344 1.4791 2.6043 -0.9261 39918TIP3 H290654 11.017 0.162 12.228 1.0866 1.4771 -1.4662 39919TIP3 OH290655 10.224 8.017 2.346 0.1156 -0.7210 0.5189 39919TIP3 H190656 10.151 8.010 2.408 0.0314 0.4654 0.5748 39919TIP3 H290657 10.213 8.102 2.305 -0.0580 -1.6281 -1.4597 39920TIP3 OH290658 10.886 8.755 14.850 -0.1260 -0.1304 0.5543 39920TIP3 H190659 10.911 8.842 14.820 -0.4300 -0.0539 0.5210 39920TIP3 H290660 10.906 8.697 14.777 -0.4914 -0.0009 0.3508 39921TIP3 OH290661 5.252 11.082 12.085 -0.0595 0.9027 0.3930 39921TIP3 H190662 5.232 11.054 11.996 -0.3385 -1.6969 1.2162 39921TIP3 H290663 5.168 11.081 12.130 0.2051 1.4180 0.9200 39922TIP3 OH290664 11.219 1.371 10.429 -0.0002 0.3459 -0.1508 39922TIP3 H190665 11.312 1.353 10.415 -0.0602 -0.6742 0.6677 39922TIP3 H290666 11.218 1.445 10.490 0.3305 -1.2218 1.8601 39923TIP3 OH290667 6.091 1.227 12.404 0.7669 0.1917 0.2157 39923TIP3 H190668 5.995 1.221 12.406 0.5705 1.6998 -2.0740 39923TIP3 H290669 6.118 1.157 12.344 1.0557 0.2468 0.2814 39924TIP3 OH290670 4.793 6.877 4.223 -0.1357 0.0259 0.2799 39924TIP3 H190671 4.698 6.869 4.208 -0.0502 1.0484 -0.9161 39924TIP3 H290672 4.804 6.963 4.264 0.4169 0.6129 -1.0567 39925TIP3 OH290673 5.171 11.466 11.135 -0.2331 0.3584 -0.7056 39925TIP3 H190674 5.151 11.429 11.049 -1.6686 0.1468 -0.3037 39925TIP3 H290675 5.175 11.390 11.193 3.4479 0.1722 -0.9817 39926TIP3 OH290676 1.292 6.245 4.366 0.3436 -0.0113 0.0414 39926TIP3 H190677 1.300 6.326 4.315 -0.2457 -0.4567 -0.7882 39926TIP3 H290678 1.239 6.269 4.442 -1.3145 0.0319 -1.0682 39927TIP3 OH290679 1.617 7.970 15.304 -0.4424 0.0133 -0.2461 39927TIP3 H190680 1.626 7.876 15.318 -2.2696 -0.0380 0.8766 39927TIP3 H290681 1.579 7.978 15.216 0.5081 -0.2143 -0.6998 39928TIP3 OH290682 5.760 11.195 1.318 0.2540 0.0969 0.0291 39928TIP3 H190683 5.706 11.189 1.240 0.3518 -1.9927 0.0467 39928TIP3 H290684 5.850 11.203 1.285 0.3482 -1.3147 -0.1353 39929TIP3 OH290685 10.974 7.395 0.236 0.1923 -0.8342 -0.1189 39929TIP3 H190686 11.044 7.407 0.172 0.8203 -1.0584 0.5057 39929TIP3 H290687 10.994 7.460 0.304 -2.4736 1.9832 -1.7540 39930TIP3 OH290688 1.943 2.473 1.027 0.2779 0.4110 0.0824 39930TIP3 H190689 2.035 2.500 1.020 0.4325 0.0300 0.5502 39930TIP3 H290690 1.916 2.455 0.937 0.7138 0.3705 -0.0411 39931TIP3 OH290691 10.320 11.112 12.369 -0.2338 0.7864 0.2051 39931TIP3 H190692 10.350 11.022 12.382 -0.3414 0.8976 1.3213 39931TIP3 H290693 10.397 11.157 12.332 -0.7448 -0.1543 -2.1770 39932TIP3 OH290694 6.303 0.469 9.135 0.5182 0.8970 -0.0707 39932TIP3 H190695 6.367 0.478 9.064 1.5183 -0.6627 0.5787 39932TIP3 H290696 6.355 0.475 9.215 -0.0140 -0.9750 0.4675 39933TIP3 OH290697 10.459 6.908 4.084 0.2483 0.1843 0.5218 39933TIP3 H190698 10.495 6.995 4.065 3.1431 -0.8812 0.6392 39933TIP3 H290699 10.415 6.882 4.003 0.5896 1.1928 -0.0014 39934TIP3 OH290700 4.889 2.296 13.192 -0.1659 0.2849 0.6194 39934TIP3 H190701 4.874 2.348 13.271 -1.1744 0.7297 0.1529 39934TIP3 H290702 4.805 2.298 13.146 -0.3790 -2.1353 0.7901 39935TIP3 OH290703 9.628 6.220 4.103 -0.2894 -0.0642 -0.0321 39935TIP3 H190704 9.614 6.156 4.033 -0.1982 0.3681 -0.4451 39935TIP3 H290705 9.541 6.256 4.121 -0.7506 -1.8668 1.7328 39936TIP3 OH290706 6.420 9.025 0.576 0.3997 0.2233 -0.2600 39936TIP3 H190707 6.484 9.066 0.517 -0.7332 0.7760 -1.1582 39936TIP3 H290708 6.349 9.089 0.582 -0.7888 -1.0246 -0.5781 39937TIP3 OH290709 7.653 10.353 13.316 0.7820 0.0949 0.2529 39937TIP3 H190710 7.609 10.269 13.329 1.6735 -0.2743 0.9572 39937TIP3 H290711 7.701 10.342 13.233 -0.8087 0.6733 -0.7828 39938TIP3 OH290712 6.749 5.613 5.678 0.0415 0.2574 0.5326 39938TIP3 H190713 6.764 5.523 5.652 -0.8303 0.1452 0.4141 39938TIP3 H290714 6.788 5.619 5.766 0.1879 -0.1992 0.5021 39939TIP3 OH290715 11.179 6.231 3.318 0.3175 0.1734 -0.3214 39939TIP3 H190716 11.217 6.197 3.237 -0.9895 -1.5993 -0.2689 39939TIP3 H290717 11.104 6.174 3.334 -1.0451 2.1547 0.7219 39940TIP3 OH290718 5.321 9.285 2.172 -0.3749 -0.6281 -0.2673 39940TIP3 H190719 5.349 9.254 2.258 1.2601 2.5305 0.4951 39940TIP3 H290720 5.394 9.262 2.114 0.5135 0.9929 0.1522 39941TIP3 OH290721 10.810 1.700 1.292 0.0247 -0.2461 0.6352 39941TIP3 H190722 10.808 1.770 1.227 -0.0697 -1.2148 -0.4431 39941TIP3 H290723 10.877 1.728 1.354 2.4110 -0.6762 -1.5522 39942TIP3 OH290724 8.215 10.564 15.130 -0.0885 0.2060 0.4744 39942TIP3 H190725 8.280 10.599 15.192 -1.9306 -0.0062 2.6589 39942TIP3 H290726 8.241 10.472 15.119 0.0652 0.1495 1.2420 39943TIP3 OH290727 8.579 5.942 0.153 0.2097 0.4652 0.2003 39943TIP3 H190728 8.574 5.854 0.191 1.0428 -0.1786 -1.0916 39943TIP3 H290729 8.526 5.937 0.073 0.9561 0.8678 -0.3326 39944TIP3 OH290730 7.585 2.533 3.590 0.3379 -0.4909 0.0485 39944TIP3 H190731 7.575 2.545 3.496 3.3291 -1.9758 -0.5743 39944TIP3 H290732 7.622 2.615 3.622 0.1297 -0.2916 -0.2236 39945TIP3 OH290733 11.856 11.001 1.570 0.0646 0.7795 -0.1066 39945TIP3 H190734 11.871 10.956 1.488 1.7010 -0.3374 0.7690 39945TIP3 H290735 11.807 11.080 1.545 -1.8680 -0.8513 -1.7954 39946TIP3 OH290736 4.255 11.876 10.453 0.5862 -0.0001 0.0672 39946TIP3 H190737 4.275 11.969 10.438 2.3481 -0.3124 0.2776 39946TIP3 H290738 4.295 11.857 10.538 -0.8243 -0.6689 0.6034 39947TIP3 OH290739 2.179 5.879 11.933 0.5310 0.3749 -0.4016 39947TIP3 H190740 2.255 5.891 11.990 0.4566 0.7219 -0.3710 39947TIP3 H290741 2.103 5.894 11.989 0.3399 -2.1050 0.0969 39948TIP3 OH290742 11.252 0.519 1.585 0.8314 -0.3007 0.5744 39948TIP3 H190743 11.181 0.582 1.571 -0.5819 -2.0871 -1.0061 39948TIP3 H290744 11.248 0.498 1.678 0.6993 1.1794 0.9298 39949TIP3 OH290745 10.339 5.359 2.938 -0.2820 0.0208 -0.3180 39949TIP3 H190746 10.272 5.423 2.962 -1.6976 -1.3952 -0.2749 39949TIP3 H290747 10.322 5.340 2.845 1.7632 1.5388 -1.0736 39950TIP3 OH290748 7.556 0.990 2.818 -0.2672 0.5185 0.2568 39950TIP3 H190749 7.582 0.901 2.792 -0.1860 0.8334 -0.7654 39950TIP3 H290750 7.638 1.040 2.815 -0.8288 1.4592 -2.7263 39951TIP3 OH290751 1.484 3.004 5.335 -0.0730 -0.7286 0.4650 39951TIP3 H190752 1.414 2.984 5.273 -1.1474 -0.2657 1.4958 39951TIP3 H290753 1.507 3.095 5.317 0.0390 -0.7797 0.3471 39952TIP3 OH290754 7.750 9.558 15.220 0.0025 0.6019 0.6314 39952TIP3 H190755 7.807 9.621 15.177 -2.2337 2.0117 -0.4294 39952TIP3 H290756 7.719 9.604 15.298 -0.9269 0.4603 0.3473 39953TIP3 OH290757 4.218 7.625 13.236 -0.2490 -0.8261 -0.0372 39953TIP3 H190758 4.184 7.557 13.178 1.0059 -1.1578 -0.4157 39953TIP3 H290759 4.201 7.707 13.189 0.0318 -1.0362 -0.5146 39954TIP3 OH290760 6.485 3.526 10.668 0.2564 -0.3931 0.4703 39954TIP3 H190761 6.422 3.532 10.597 0.4572 0.2208 0.3314 39954TIP3 H290762 6.444 3.469 10.733 -1.4121 1.7041 1.3687 39955TIP3 OH290763 1.648 11.865 4.862 -0.1983 0.0634 0.0734 39955TIP3 H190764 1.702 11.933 4.820 0.4618 -0.7663 -0.4705 39955TIP3 H290765 1.702 11.786 4.857 -1.5988 -0.8740 -0.7706 39956TIP3 OH290766 9.243 4.202 10.384 -0.1373 -0.0537 0.3978 39956TIP3 H190767 9.207 4.283 10.346 -0.4369 -1.2765 -2.1007 39956TIP3 H290768 9.333 4.224 10.405 -0.3687 1.0812 0.2722 39957TIP3 OH290769 0.529 3.359 6.710 -0.2985 0.3160 0.1607 39957TIP3 H190770 0.505 3.303 6.637 -2.3863 2.3799 -0.8227 39957TIP3 H290771 0.614 3.395 6.686 -0.3418 -0.0704 -0.5838 39958TIP3 OH290772 9.348 1.383 4.313 -0.0441 -0.1104 -0.0827 39958TIP3 H190773 9.430 1.354 4.351 -0.1072 -2.4240 -1.5453 39958TIP3 H290774 9.372 1.457 4.257 0.6776 0.6020 1.1497 39959TIP3 OH290775 9.478 11.672 13.937 -0.0675 0.0707 -0.2027 39959TIP3 H190776 9.535 11.716 14.000 0.6310 0.8492 -1.3532 39959TIP3 H290777 9.484 11.726 13.858 -1.6345 -0.3825 -0.6578 39960TIP3 OH290778 11.879 8.141 15.076 -0.2468 -0.3145 1.0788 39960TIP3 H190779 11.783 8.146 15.084 -0.1738 1.5979 1.1512 39960TIP3 H290780 11.895 8.135 14.982 -0.4336 -0.5354 1.0611 39961TIP3 OH290781 3.336 9.124 12.362 -0.0996 0.6379 0.5450 39961TIP3 H190782 3.397 9.066 12.408 2.2582 2.1490 -0.4893 39961TIP3 H290783 3.282 9.065 12.310 1.2416 -0.7358 0.6394 39962TIP3 OH290784 0.642 2.233 1.152 -0.7737 0.1993 0.2527 39962TIP3 H190785 0.614 2.147 1.122 -0.0319 -0.0731 0.3250 39962TIP3 H290786 0.564 2.271 1.193 -1.2810 -0.1693 -0.3568 39963TIP3 OH290787 11.291 1.886 1.261 -0.3495 0.2306 0.4718 39963TIP3 H190788 11.312 1.932 1.180 0.0464 0.3907 0.6582 39963TIP3 H290789 11.256 1.954 1.318 -0.1025 0.2332 0.6237 39964TIP3 OH290790 3.807 10.149 9.726 -0.2658 0.2848 -0.4192 39964TIP3 H190791 3.819 10.195 9.644 0.5396 0.6689 -0.0972 39964TIP3 H290792 3.715 10.124 9.727 -1.2905 3.6315 0.2962 39965TIP3 OH290793 2.431 6.209 1.967 -0.2505 -0.4336 -0.4694 39965TIP3 H190794 2.518 6.196 2.005 -1.2283 -0.5773 1.8742 39965TIP3 H290795 2.407 6.123 1.932 0.4662 -0.4158 -1.0478 39966TIP3 OH290796 3.287 6.226 0.734 -0.4353 0.0265 0.2115 39966TIP3 H190797 3.372 6.223 0.779 -0.2087 2.5571 0.0914 39966TIP3 H290798 3.227 6.180 0.793 0.5653 0.1727 1.3921 39967TIP3 OH290799 9.627 9.323 12.788 0.2834 -0.0454 0.2007 39967TIP3 H190800 9.591 9.411 12.787 0.2740 -0.0473 -0.8085 39967TIP3 H290801 9.708 9.329 12.736 1.3412 -0.2086 1.7460 39968TIP3 OH290802 7.141 12.021 3.994 0.6122 -0.0092 0.6395 39968TIP3 H190803 7.236 12.034 3.998 0.5581 0.0783 2.8452 39968TIP3 H290804 7.106 12.109 3.976 0.9018 0.0897 0.5406 39969TIP3 OH290805 0.633 5.183 14.817 0.0115 -0.0157 -0.0089 39969TIP3 H190806 0.689 5.226 14.881 1.5365 -0.1375 -1.2180 39969TIP3 H290807 0.689 5.168 14.742 -1.7468 0.1856 -1.4265 39970TIP3 OH290808 6.111 1.434 11.107 0.6817 -0.6976 -0.1239 39970TIP3 H190809 6.148 1.522 11.111 -0.4564 -0.2516 1.3862 39970TIP3 H290810 6.187 1.376 11.107 1.4243 0.2363 1.3084 39971TIP3 OH290811 7.659 3.393 14.832 -0.4274 0.1202 -0.2569 39971TIP3 H190812 7.724 3.323 14.821 -0.4071 0.0874 0.0738 39971TIP3 H290813 7.577 3.354 14.801 -0.2023 0.3264 -1.1605 39972TIP3 OH290814 10.497 3.538 0.965 0.4638 0.2925 0.0951 39972TIP3 H190815 10.489 3.599 1.039 1.7090 0.6698 -0.0559 39972TIP3 H290816 10.454 3.458 0.996 -0.3722 0.9286 0.6486 39973TIP3 OH290817 2.863 11.720 3.943 -0.0621 -0.1416 -0.2849 39973TIP3 H190818 2.798 11.758 4.001 0.4710 -0.4490 0.5327 39973TIP3 H290819 2.813 11.666 3.881 -0.4537 -2.3724 1.8361 39974TIP3 OH290820 11.700 0.034 11.940 -0.4350 -0.4054 0.3344 39974TIP3 H190821 11.668 12.071 11.913 -0.3481 -0.0294 -1.0657 39974TIP3 H290822 11.628 0.094 11.920 -0.8162 -0.2449 2.0808 39975TIP3 OH290823 6.756 2.533 12.900 0.3374 0.3410 0.5097 39975TIP3 H190824 6.740 2.440 12.885 -1.8161 0.9031 -1.3084 39975TIP3 H290825 6.736 2.546 12.992 2.1956 -1.1989 1.2168 39976TIP3 OH290826 11.965 9.983 14.224 -0.0659 0.5648 1.1141 39976TIP3 H190827 11.974 9.929 14.146 1.5760 -1.0339 2.3036 39976TIP3 H290828 12.055 9.995 14.255 -0.7043 0.4078 3.2046 39977TIP3 OH290829 10.166 2.652 0.557 -0.3677 0.1958 0.7622 39977TIP3 H190830 10.140 2.697 0.638 2.1058 1.4949 0.9266 39977TIP3 H290831 10.239 2.595 0.584 -1.7632 -2.0785 0.0490 39978TIP3 OH290832 5.896 8.749 10.072 0.4360 -0.2347 0.0753 39978TIP3 H190833 5.956 8.820 10.051 0.1729 0.1907 0.7478 39978TIP3 H290834 5.953 8.677 10.100 0.6731 -0.1075 -0.0753 39979TIP3 OH290835 7.387 1.284 2.023 0.0939 0.0751 0.0689 39979TIP3 H190836 7.462 1.226 2.012 -0.4793 -1.3279 2.6024 39979TIP3 H290837 7.426 1.367 2.050 0.8099 0.0227 -0.7464 39980TIP3 OH290838 6.418 5.882 15.102 0.0117 0.2210 -0.2367 39980TIP3 H190839 6.391 5.972 15.083 -0.8282 0.1549 0.5507 39980TIP3 H290840 6.424 5.840 15.017 -0.6769 0.7308 -0.5478 39981TIP3 OH290841 5.607 10.291 11.681 0.5743 -0.5531 0.2238 39981TIP3 H190842 5.529 10.239 11.662 -1.3300 0.7223 3.6482 39981TIP3 H290843 5.660 10.234 11.737 0.7924 -0.4866 0.0855 39982TIP3 OH290844 11.195 6.753 13.061 0.0336 -0.2965 -0.3398 39982TIP3 H190845 11.249 6.725 12.987 3.2563 0.8088 1.3867 39982TIP3 H290846 11.172 6.844 13.043 -0.0300 -0.3292 -0.4235 39983TIP3 OH290847 4.293 0.347 0.356 -0.0160 -0.0067 -0.4227 39983TIP3 H190848 4.225 0.293 0.316 -0.8264 -1.2691 2.4334 39983TIP3 H290849 4.276 0.435 0.324 -0.9585 -0.8117 -2.2952 39984TIP3 OH290850 1.510 2.388 14.917 0.0908 -0.3996 0.1662 39984TIP3 H190851 1.475 2.320 14.859 1.4565 -0.2829 -0.8429 39984TIP3 H290852 1.490 2.470 14.872 -2.0904 -0.0137 1.6681 39985TIP3 OH290853 6.953 2.393 14.708 0.1359 0.1828 -0.0769 39985TIP3 H190854 6.905 2.330 14.655 -0.1929 -0.0239 0.4622 39985TIP3 H290855 6.902 2.474 14.702 -0.2842 -0.0372 0.4973 39986TIP3 OH290856 8.277 4.191 13.399 0.5771 0.4522 0.4633 39986TIP3 H190857 8.280 4.264 13.336 1.1076 -0.0554 -0.1279 39986TIP3 H290858 8.184 4.176 13.415 0.2296 -1.1683 -2.3496 39987TIP3 OH290859 3.102 5.916 14.582 -0.2049 0.7561 -0.2322 39987TIP3 H190860 3.097 5.853 14.654 -0.2346 0.2177 -0.6954 39987TIP3 H290861 3.011 5.929 14.556 -0.0950 -0.2725 -1.1998 39988TIP3 OH290862 7.507 11.797 13.594 0.4208 0.1902 0.1041 39988TIP3 H190863 7.468 11.779 13.508 2.1319 -1.7977 -0.3311 39988TIP3 H290864 7.561 11.875 13.580 0.1140 0.3132 -0.4236 39989TIP3 OH290865 8.468 1.619 14.852 0.3931 0.3804 0.5339 39989TIP3 H190866 8.463 1.618 14.948 1.0549 1.2208 0.5818 39989TIP3 H290867 8.516 1.699 14.831 2.8240 -1.2015 -0.3837 39990TIP3 OH290868 10.998 7.745 4.386 -0.4150 0.2517 0.3241 39990TIP3 H190869 10.923 7.769 4.332 -1.6856 0.8432 2.2532 39990TIP3 H290870 11.069 7.733 4.324 -2.0933 -0.3567 -1.5796 39991TIP3 OH290871 6.121 5.278 3.468 -0.0670 -0.4574 -0.4882 39991TIP3 H190872 6.085 5.190 3.474 -1.3881 0.0596 -0.3157 39991TIP3 H290873 6.158 5.295 3.555 -0.2581 -0.6620 -0.3655 39992TIP3 OH290874 4.338 4.531 15.061 -0.3737 0.2144 0.0998 39992TIP3 H190875 4.322 4.547 15.154 0.1795 1.4003 0.0085 39992TIP3 H290876 4.320 4.615 15.018 -0.1188 -0.1754 -0.7931 39993TIP3 OH290877 1.478 10.671 0.237 -0.2025 0.1097 0.6752 39993TIP3 H190878 1.544 10.674 0.307 -1.5875 0.9206 1.9972 39993TIP3 H290879 1.424 10.596 0.258 1.2343 -1.6126 -1.3697 39994TIP3 OH290880 7.583 11.189 4.386 0.0612 0.5600 0.5112 39994TIP3 H190881 7.556 11.119 4.326 -1.3650 0.1939 1.5311 39994TIP3 H290882 7.519 11.259 4.372 -0.4456 0.3657 1.7600 39995TIP3 OH290883 9.491 6.138 11.335 0.0752 0.3534 -0.2718 39995TIP3 H190884 9.467 6.111 11.423 -0.5062 0.8411 -0.2728 39995TIP3 H290885 9.415 6.116 11.281 0.7187 -0.6407 -0.8030 39996TIP3 OH290886 1.690 1.439 2.025 0.4911 -0.3193 0.2701 39996TIP3 H190887 1.711 1.399 2.109 -0.0612 1.9884 1.5940 39996TIP3 H290888 1.601 1.474 2.037 0.7867 0.9285 -0.9155 39997TIP3 OH290889 4.068 2.746 11.332 -1.0372 0.2514 0.5404 39997TIP3 H190890 4.127 2.694 11.387 0.1731 1.6797 0.6498 39997TIP3 H290891 3.995 2.687 11.313 1.6013 -2.5854 -1.8761 39998TIP3 OH290892 9.196 4.448 10.270 -0.1934 -0.1829 -0.3253 39998TIP3 H190893 9.103 4.468 10.270 -0.1684 -0.0659 -0.7331 39998TIP3 H290894 9.238 4.529 10.242 -0.1410 -0.9985 -2.7926 39999TIP3 OH290895 4.681 2.933 3.878 -0.1706 -0.0659 0.4524 39999TIP3 H190896 4.598 2.901 3.912 0.2084 -1.2068 0.3601 39999TIP3 H290897 4.735 2.854 3.870 2.0019 0.9485 3.4513 40000TIP3 OH290898 1.093 1.168 5.071 0.4883 0.5199 0.1094 40000TIP3 H190899 1.048 1.253 5.068 0.7963 0.6883 0.1905 40000TIP3 H290900 1.115 1.150 4.979 -2.1031 -0.8575 -0.3278 40001TIP3 OH290901 11.962 11.484 3.819 -0.4705 0.1995 -0.4076 40001TIP3 H190902 11.947 11.515 3.909 -1.3518 -0.8471 -0.1764 40001TIP3 H290903 12.055 11.459 3.818 -0.4664 0.1672 0.2397 40002TIP3 OH290904 2.619 5.608 0.180 0.3678 -0.0821 0.0504 40002TIP3 H190905 2.641 5.565 0.097 1.1707 1.1212 -0.3860 40002TIP3 H290906 2.536 5.653 0.162 0.0801 -0.5534 0.1819 40003TIP3 OH290907 8.492 1.452 13.601 0.3092 -0.3976 0.0481 40003TIP3 H190908 8.567 1.488 13.554 0.7208 -1.9747 -0.5529 40003TIP3 H290909 8.498 1.358 13.587 -1.1892 -0.6422 0.8893 40004TIP3 OH290910 4.006 11.833 13.391 0.6733 -0.1278 -0.8766 40004TIP3 H190911 4.003 11.738 13.378 -0.3230 -0.2999 0.4284 40004TIP3 H290912 3.957 11.869 13.317 1.1472 -0.6005 -1.4354 40005TIP3 OH290913 2.394 8.788 11.321 -0.3531 0.5896 -0.0619 40005TIP3 H190914 2.437 8.754 11.400 -1.6034 1.7664 1.1865 40005TIP3 H290915 2.431 8.875 11.309 -0.6207 0.6569 -0.4061 40006TIP3 OH290916 7.414 10.402 0.654 -0.1046 -0.0836 -0.1710 40006TIP3 H190917 7.396 10.450 0.573 0.6205 0.4523 -0.0307 40006TIP3 H290918 7.431 10.312 0.626 -1.6013 -0.3050 -0.4295 40007TIP3 OH290919 3.687 10.449 13.789 -0.0509 0.3179 -0.3143 40007TIP3 H190920 3.772 10.410 13.767 -1.6578 -3.3429 -0.8946 40007TIP3 H290921 3.669 10.418 13.878 -1.1851 0.1752 -0.5737 40008TIP3 OH290922 10.148 9.968 3.011 -0.2395 -0.4062 -0.0855 40008TIP3 H190923 10.080 9.913 3.048 -0.7862 0.1892 -0.1731 40008TIP3 H290924 10.227 9.916 3.016 -0.9718 -1.7028 -1.3492 40009TIP3 OH290925 1.868 11.217 3.200 -0.0252 -0.2998 -0.2320 40009TIP3 H190926 1.933 11.152 3.227 0.0131 -0.3056 -0.3395 40009TIP3 H290927 1.833 11.251 3.283 -0.9760 -1.3757 -0.1644 40010TIP3 OH290928 0.672 8.087 13.181 0.0302 0.6217 0.4569 40010TIP3 H190929 0.620 8.108 13.104 0.4395 0.9446 0.2652 40010TIP3 H290930 0.649 7.997 13.203 0.8799 0.0777 -0.8151 40011TIP3 OH290931 8.533 5.454 13.878 0.3406 -0.4201 0.3273 40011TIP3 H190932 8.483 5.373 13.877 -0.2048 -0.1123 1.4314 40011TIP3 H290933 8.474 5.518 13.917 1.3392 0.1044 1.0243 40012TIP3 OH290934 11.438 3.562 5.258 -0.9857 1.0108 -0.0593 40012TIP3 H190935 11.450 3.563 5.353 1.1443 -2.0328 -0.1756 40012TIP3 H290936 11.381 3.487 5.242 -1.6103 1.7035 -1.1968 40013TIP3 OH290937 8.062 4.184 14.541 -0.2386 0.3490 -0.1616 40013TIP3 H190938 8.105 4.098 14.539 -0.2204 0.3664 -1.5062 40013TIP3 H290939 8.121 4.239 14.592 1.5889 0.4589 -2.2276 40014TIP3 OH290940 9.719 1.788 4.560 -0.1349 -0.1516 -0.1132 40014TIP3 H190941 9.630 1.763 4.586 0.2184 0.6383 2.0795 40014TIP3 H290942 9.759 1.821 4.641 1.6399 0.9981 -1.3929 40015TIP3 OH290943 4.421 10.991 5.027 -0.1903 -0.2077 0.2148 40015TIP3 H190944 4.404 10.940 5.106 -2.7396 -0.3358 -0.3287 40015TIP3 H290945 4.496 10.949 4.987 2.7309 1.1891 3.5994 40016TIP3 OH290946 8.890 9.911 11.860 -0.2240 -0.3464 0.2914 40016TIP3 H190947 8.810 9.894 11.812 0.1324 0.7923 -0.7411 40016TIP3 H290948 8.932 9.825 11.867 -1.0773 -0.7929 0.0144 40017TIP3 OH290949 7.654 2.162 0.345 -0.5597 -0.8986 -0.7722 40017TIP3 H190950 7.579 2.169 0.404 -0.3760 0.3970 -0.6698 40017TIP3 H290951 7.730 2.169 0.403 -0.3730 0.8549 -1.1654 40018TIP3 OH290952 5.281 0.010 11.353 0.3574 -0.1533 0.1310 40018TIP3 H190953 5.365 12.099 11.382 0.4338 -1.1357 -1.1537 40018TIP3 H290954 5.282 12.123 11.258 -0.7670 0.8731 -0.0193 40019TIP3 OH290955 6.130 7.010 12.062 -0.4321 0.3556 0.1169 40019TIP3 H190956 6.207 6.963 12.093 -0.3575 1.2628 1.3734 40019TIP3 H290957 6.098 6.957 11.988 2.4053 0.8955 -1.6346 40020TIP3 OH290958 3.254 6.192 11.110 0.1215 -0.2297 -0.4486 40020TIP3 H190959 3.250 6.127 11.040 -1.6721 -0.9565 0.2661 40020TIP3 H290960 3.294 6.269 11.069 3.0928 -1.9781 -1.1047 40021TIP3 OH290961 7.119 3.857 14.083 0.0104 0.4730 -0.0391 40021TIP3 H190962 7.165 3.849 14.166 -0.7128 -0.8468 0.2708 40021TIP3 H290963 7.180 3.901 14.025 0.7205 0.9512 1.0522 40022TIP3 OH290964 10.196 0.945 10.715 0.2409 0.3949 -0.0894 40022TIP3 H190965 10.232 0.986 10.636 -0.5578 1.8185 0.2528 40022TIP3 H290966 10.261 0.879 10.739 1.5270 1.3844 -0.7378 40023TIP3 OH290967 0.580 0.346 3.428 -0.4268 0.3597 0.4809 40023TIP3 H190968 0.606 0.347 3.335 1.9515 1.3316 1.0698 40023TIP3 H290969 0.628 0.419 3.466 0.5665 -1.4490 2.9486 40024TIP3 OH290970 7.350 0.132 4.713 0.7667 0.2443 -0.0636 40024TIP3 H190971 7.422 0.088 4.758 -0.4864 -2.1152 -0.1969 40024TIP3 H290972 7.296 0.167 4.784 0.3169 -0.9142 0.1798 40025TIP3 OH290973 7.600 1.993 4.298 0.0578 -0.3636 -0.1563 40025TIP3 H190974 7.573 1.975 4.208 -1.3182 0.7407 -0.0038 40025TIP3 H290975 7.565 1.919 4.348 -1.6876 0.3926 -0.1634 40026TIP3 OH290976 0.591 7.602 3.699 0.5262 0.4437 -0.6120 40026TIP3 H190977 0.591 7.666 3.769 -0.2312 2.1631 -2.0904 40026TIP3 H290978 0.657 7.633 3.637 1.2928 -1.1167 -0.6325 40027TIP3 OH290979 5.182 6.119 3.905 -0.0308 -0.0317 0.3862 40027TIP3 H190980 5.095 6.090 3.931 -1.1008 0.5195 -2.2381 40027TIP3 H290981 5.204 6.187 3.968 -2.8046 1.8278 -0.4293 40028TIP3 OH290982 9.900 7.409 11.253 0.4888 -0.3290 -0.2010 40028TIP3 H190983 9.871 7.334 11.303 1.4908 0.3115 1.4051 40028TIP3 H290984 9.843 7.481 11.281 -1.1583 -0.6292 -2.4766 40029TIP3 OH290985 5.170 1.187 2.059 0.0295 0.2012 -0.1154 40029TIP3 H190986 5.169 1.232 1.975 0.4970 -0.9753 -0.7722 40029TIP3 H290987 5.233 1.116 2.048 -0.7223 -0.6614 0.8602 40030TIP3 OH290988 2.728 11.228 6.130 0.5162 0.0694 0.3364 40030TIP3 H190989 2.745 11.315 6.093 -2.8861 -0.6060 -3.5776 40030TIP3 H290990 2.768 11.167 6.068 -1.2612 -1.1179 0.2743 40031TIP3 OH290991 6.276 5.423 13.092 -0.5333 0.1529 0.0456 40031TIP3 H190992 6.182 5.437 13.078 -0.5092 0.1070 -0.1773 40031TIP3 H290993 6.282 5.380 13.177 -0.8189 -1.1544 -0.5775 40032TIP3 OH290994 7.290 11.996 14.465 0.3109 -0.7747 0.1746 40032TIP3 H190995 7.368 12.020 14.416 -0.3730 1.5457 0.1315 40032TIP3 H290996 7.283 12.062 14.534 -2.1787 -0.2237 -0.5009 40033TIP3 OH290997 10.618 7.610 15.390 -0.2359 -0.3139 -0.2047 40033TIP3 H190998 10.585 7.533 15.435 -0.0031 -1.5194 -2.0065 40033TIP3 H290999 10.543 7.644 15.341 -0.2074 0.3203 0.1781 40034TIP3 OH291000 4.542 0.445 5.043 0.2576 0.4949 -0.1942 40034TIP3 H191001 4.519 0.496 5.120 2.4621 -2.5412 2.7999 40034TIP3 H291002 4.622 0.398 5.068 0.5586 -1.4434 -4.0010 40035TIP3 OH291003 1.203 5.353 10.991 0.1218 0.3327 -0.2852 40035TIP3 H191004 1.146 5.372 10.918 0.0862 -1.4057 -0.7603 40035TIP3 H291005 1.287 5.392 10.968 -0.8175 3.0248 0.4786 40036TIP3 OH291006 6.163 4.205 13.146 0.6306 -0.0733 1.1969 40036TIP3 H191007 6.077 4.231 13.114 1.2125 -0.6178 -0.9652 40036TIP3 H291008 6.223 4.272 13.113 1.1127 0.0521 2.2798 40037TIP3 OH291009 3.202 8.416 3.777 0.0221 -0.3038 -0.1975 40037TIP3 H191010 3.245 8.346 3.825 -0.1897 -0.0800 0.3292 40037TIP3 H291011 3.179 8.377 3.693 -0.3218 -0.9383 0.1830 40038TIP3 OH291012 11.411 2.346 10.302 0.5110 -0.1656 -0.1544 40038TIP3 H191013 11.444 2.395 10.226 -0.1893 -0.9789 -1.0102 40038TIP3 H291014 11.324 2.382 10.318 0.0271 -1.0463 -0.7340 40039TIP3 OH291015 11.086 12.047 1.933 -0.4640 -0.7547 -0.8210 40039TIP3 H191016 11.090 12.107 2.007 0.4516 -1.8872 0.0840 40039TIP3 H291017 11.106 12.101 1.857 0.2020 0.1157 -0.0491 40040TIP3 OH291018 7.898 0.009 11.054 -0.0760 -0.1165 -0.6126 40040TIP3 H191019 7.937 12.101 10.972 -0.7018 0.5479 -1.1811 40040TIP3 H291020 7.916 12.063 11.117 0.9054 -0.3887 -1.1734 40041TIP3 OH291021 10.310 3.435 14.916 0.4898 0.7882 -0.6628 40041TIP3 H191022 10.353 3.481 14.988 -1.2717 0.1821 0.8359 40041TIP3 H291023 10.222 3.473 14.912 0.1644 -0.0156 -1.7377 40042TIP3 OH291024 1.489 10.339 1.319 0.0385 0.3354 -0.1639 40042TIP3 H191025 1.473 10.431 1.297 0.5219 0.5486 0.3638 40042TIP3 H291026 1.556 10.342 1.387 -0.1374 -0.3992 0.0450 40043TIP3 OH291027 7.685 5.261 4.580 0.3585 -0.3120 -0.1765 40043TIP3 H191028 7.637 5.197 4.528 2.1055 -1.6267 -0.2706 40043TIP3 H291029 7.718 5.324 4.515 -0.9192 0.4139 -0.1444 40044TIP3 OH291030 1.381 3.906 13.381 -0.6395 0.2624 -0.1206 40044TIP3 H191031 1.404 3.983 13.329 -0.2695 -0.1549 -0.5896 40044TIP3 H291032 1.393 3.934 13.471 -1.6720 1.1170 -0.2293 40045TIP3 OH291033 11.418 3.521 1.273 -0.5808 -0.2703 -0.1061 40045TIP3 H191034 11.350 3.569 1.226 -0.0807 -0.8137 -1.4400 40045TIP3 H291035 11.406 3.429 1.246 1.1926 -0.2637 -1.0873 40046TIP3 OH291036 8.866 3.462 9.707 0.1920 -0.1136 0.6232 40046TIP3 H191037 8.889 3.454 9.615 -2.6741 1.3715 -0.3697 40046TIP3 H291038 8.819 3.381 9.728 -2.1147 0.9042 -0.3140 40047TIP3 OH291039 7.009 2.463 3.768 -0.0676 0.1417 0.4787 40047TIP3 H191040 6.962 2.489 3.847 0.7889 0.0142 1.0538 40047TIP3 H291041 7.086 2.521 3.767 0.4523 -0.5439 0.3067 40048TIP3 OH291042 6.513 11.251 11.502 0.6902 1.0331 -0.4024 40048TIP3 H191043 6.549 11.272 11.416 -0.2173 0.9608 -0.8192 40048TIP3 H291044 6.418 11.245 11.487 0.4269 1.9038 0.7768 40049TIP3 OH291045 1.946 10.630 0.506 0.0732 0.1851 0.6156 40049TIP3 H191046 1.888 10.564 0.468 -1.1365 0.7971 1.3259 40049TIP3 H291047 1.905 10.653 0.589 1.4846 0.4738 1.2715 40050TIP3 OH291048 1.929 3.638 0.397 -0.2581 0.2926 -0.1542 40050TIP3 H191049 1.974 3.556 0.378 -0.1046 0.0346 1.2410 40050TIP3 H291050 1.843 3.612 0.431 -1.4965 0.7741 -2.6728 40051TIP3 OH291051 3.260 10.304 13.561 0.0098 0.2478 0.1765 40051TIP3 H191052 3.262 10.400 13.555 -1.7382 0.2533 -1.3550 40051TIP3 H291053 3.212 10.286 13.641 0.1679 0.6534 0.3668 40052TIP3 OH291054 0.505 7.104 5.992 0.3910 0.1483 0.0727 40052TIP3 H191055 0.420 7.118 6.034 0.5803 1.2803 0.1126 40052TIP3 H291056 0.512 7.174 5.927 1.3877 0.2128 0.2316 40053TIP3 OH291057 6.479 6.593 10.552 0.3586 -0.0187 0.5064 40053TIP3 H191058 6.570 6.569 10.570 0.7225 0.4040 -0.6899 40053TIP3 H291059 6.446 6.524 10.495 -0.8774 -1.5033 2.8748 40054TIP3 OH291060 1.711 5.514 15.347 -0.8447 -0.2760 -0.1713 40054TIP3 H191061 1.621 5.507 15.380 -0.2975 0.7812 1.6383 40054TIP3 H291062 1.700 5.548 15.258 -2.2158 0.4473 0.2382 40055TIP3 OH291063 11.761 11.989 10.750 -0.0633 0.8297 -0.0252 40055TIP3 H191064 11.800 11.951 10.671 0.3544 2.1317 -0.4864 40055TIP3 H291065 11.803 11.943 10.822 -0.6697 -0.5887 -0.5452 40056TIP3 OH291066 10.170 4.327 5.201 0.2744 -0.5580 -0.0986 40056TIP3 H191067 10.179 4.355 5.292 -2.3697 -0.0487 0.0940 40056TIP3 H291068 10.216 4.393 5.150 1.1469 -0.4528 0.8056 40057TIP3 OH291069 0.471 4.543 1.526 0.9141 -0.2809 0.1189 40057TIP3 H191070 0.517 4.466 1.492 0.6368 -0.9297 1.1789 40057TIP3 H291071 0.378 4.521 1.519 0.8463 -0.7944 2.0252 40058TIP3 OH291072 2.065 9.604 10.133 0.2424 0.1098 -0.0678 40058TIP3 H191073 1.974 9.573 10.129 0.3850 -0.4424 0.8618 40058TIP3 H291074 2.091 9.592 10.224 1.4389 -0.2801 -0.4389 40059TIP3 OH291075 11.568 1.364 11.677 -0.2095 0.1803 -0.0788 40059TIP3 H191076 11.612 1.351 11.761 -0.2451 0.2812 -0.0442 40059TIP3 H291077 11.637 1.389 11.616 -0.0593 -0.6550 -0.2665 40060TIP3 OH291078 7.978 12.041 14.321 0.1658 -0.4256 -0.2958 40060TIP3 H191079 7.916 11.993 14.266 2.4905 -0.1408 -3.4862 40060TIP3 H291080 8.032 11.973 14.361 -1.7093 -0.6481 2.0613 40061TIP3 OH291081 9.402 8.312 1.802 -0.2788 0.2835 0.2202 40061TIP3 H191082 9.358 8.243 1.752 1.2265 0.8148 -1.9291 40061TIP3 H291083 9.330 8.370 1.830 -1.2825 -0.7151 -0.2001 40062TIP3 OH291084 1.063 1.750 1.616 -0.0075 0.3466 -0.0161 40062TIP3 H191085 1.025 1.696 1.547 -1.4389 0.5854 0.5500 40062TIP3 H291086 0.988 1.779 1.668 0.9775 0.5975 1.3338 40063TIP3 OH291087 3.943 10.988 14.269 0.1412 0.1723 0.0434 40063TIP3 H191088 3.902 11.028 14.345 -1.7114 4.5704 -2.8701 40063TIP3 H291089 3.870 10.951 14.218 0.8143 0.5643 -1.2639 40064TIP3 OH291090 5.033 7.275 0.699 -0.4091 -0.8308 -0.1445 40064TIP3 H191091 4.965 7.324 0.653 -2.2701 -1.1839 2.0335 40064TIP3 H291092 5.068 7.215 0.633 -1.0330 0.4937 -1.7606 40065TIP3 OH291093 2.942 9.155 13.636 -0.2803 0.6259 0.0121 40065TIP3 H191094 2.920 9.227 13.695 -0.8465 2.5575 -2.4008 40065TIP3 H291095 2.863 9.143 13.583 0.5720 -0.3119 -1.0835 40066TIP3 OH291096 11.122 11.465 10.426 0.3627 0.5481 -0.2463 40066TIP3 H191097 11.046 11.436 10.376 0.6993 0.6501 -0.8283 40066TIP3 H291098 11.105 11.436 10.516 0.3241 -0.7543 -0.6603 40067TIP3 OH291099 10.619 7.608 10.307 0.7592 -0.2781 0.6401 40067TIP3 H191100 10.604 7.670 10.235 0.5964 -1.3284 -0.2531 40067TIP3 H291101 10.704 7.634 10.343 1.5915 -0.6894 -0.9503 40068TIP3 OH291102 9.119 5.564 13.086 0.2859 0.2487 0.1238 40068TIP3 H191103 9.127 5.632 13.019 -1.3719 -1.3746 -1.8621 40068TIP3 H291104 9.171 5.596 13.160 0.0990 3.3223 -0.9557 40069TIP3 OH291105 8.936 3.729 1.781 0.5160 0.1179 0.1179 40069TIP3 H191106 8.876 3.697 1.848 0.2142 0.3155 -0.0555 40069TIP3 H291107 8.931 3.825 1.788 -0.3633 0.1580 -0.9323 40070TIP3 OH291108 8.347 9.193 11.859 -0.0340 -0.3916 -0.2735 40070TIP3 H191109 8.395 9.206 11.941 1.2223 -0.9691 -0.8865 40070TIP3 H291110 8.343 9.279 11.819 -1.6344 0.1253 0.8699 40071TIP3 OH291111 0.842 5.572 5.499 -0.4617 0.7117 -0.0262 40071TIP3 H191112 0.805 5.560 5.411 -0.7819 -1.3064 0.3316 40071TIP3 H291113 0.779 5.629 5.544 -0.7584 1.0231 -0.8153 40072TIP3 OH291114 4.209 3.500 5.040 0.1871 -0.5401 -0.2165 40072TIP3 H191115 4.178 3.412 5.062 -2.0349 0.1851 -0.2092 40072TIP3 H291116 4.255 3.489 4.957 -2.3017 -1.3698 -1.5935 40073TIP3 OH291117 1.472 11.664 2.934 -0.0202 0.2941 -0.0496 40073TIP3 H191118 1.525 11.588 2.956 1.1358 0.7437 -1.1491 40073TIP3 H291119 1.381 11.635 2.945 0.4276 -0.4866 1.8800 40074TIP3 OH291120 11.170 9.520 0.869 -0.1017 -0.2573 -0.3724 40074TIP3 H191121 11.244 9.468 0.900 1.0444 0.9443 -1.0140 40074TIP3 H291122 11.107 9.455 0.838 -0.0994 -1.3826 1.7780 40075TIP3 OH291123 5.396 9.460 13.063 -0.2661 -0.5237 -0.9185 40075TIP3 H191124 5.340 9.537 13.058 2.0272 1.3624 0.3851 40075TIP3 H291125 5.358 9.406 13.132 0.1220 1.2739 0.7514 40076TIP3 OH291126 5.488 5.478 11.521 0.1243 0.0055 0.0822 40076TIP3 H191127 5.461 5.484 11.430 0.5884 2.0856 0.0380 40076TIP3 H291128 5.572 5.525 11.525 0.5639 -0.8308 1.4046 40077TIP3 OH291129 9.921 10.077 4.019 0.0845 0.5060 0.5819 40077TIP3 H191130 9.989 10.125 4.066 -1.4148 2.1319 1.2150 40077TIP3 H291131 9.860 10.050 4.088 0.8393 -2.3765 0.2483 40078TIP3 OH291132 2.286 9.889 3.604 0.2880 -0.4547 -0.1075 40078TIP3 H191133 2.297 9.977 3.567 2.0478 -1.0562 -1.1163 40078TIP3 H291134 2.202 9.859 3.568 1.3488 -0.5344 -2.7515 40079TIP3 OH291135 2.999 8.515 12.478 0.2657 0.2065 -0.0276 40079TIP3 H191136 3.000 8.514 12.382 -3.2328 -0.1577 -0.1645 40079TIP3 H291137 2.961 8.431 12.503 1.0305 0.3317 1.7237 40080TIP3 OH291138 8.575 10.579 12.509 -0.1779 -0.2519 0.3818 40080TIP3 H191139 8.667 10.594 12.486 -0.4385 -1.6907 -1.8358 40080TIP3 H291140 8.571 10.486 12.532 -1.0512 -0.1661 0.6223 40081TIP3 OH291141 0.327 6.154 3.564 -0.4929 0.3137 -0.5118 40081TIP3 H191142 0.377 6.086 3.609 0.7367 0.5349 -1.4993 40081TIP3 H291143 0.236 6.136 3.587 -0.0797 -0.8990 0.2516 40082TIP3 OH291144 0.079 10.272 12.773 -0.6508 -0.2006 -0.4433 40082TIP3 H191145 0.047 10.264 12.684 2.1479 -0.9436 -1.4948 40082TIP3 H291146 0.112 10.185 12.795 1.7277 0.7213 -0.0174 40083TIP3 OH291147 9.809 3.624 1.489 0.4882 -0.0420 -0.2201 40083TIP3 H191148 9.798 3.695 1.552 -0.9256 -0.7074 0.3349 40083TIP3 H291149 9.865 3.661 1.421 0.5965 1.2720 0.5483 40084TIP3 OH291150 11.165 4.656 2.971 0.1835 -0.5333 0.0618 40084TIP3 H191151 11.200 4.577 3.012 -0.6729 -1.3321 -0.7308 40084TIP3 H291152 11.135 4.628 2.885 -0.9993 0.4562 0.1266 40085TIP3 OH291153 10.239 10.145 10.607 -0.1341 -0.4882 -0.2980 40085TIP3 H191154 10.211 10.236 10.616 0.2725 -0.4487 0.6331 40085TIP3 H291155 10.190 10.098 10.675 0.5785 -0.7484 0.0464 40086TIP3 OH291156 10.594 7.765 14.252 -0.2214 -0.1871 0.1402 40086TIP3 H191157 10.521 7.811 14.295 -0.2845 -1.8575 1.9618 40086TIP3 H291158 10.657 7.833 14.232 -0.9025 0.8950 1.4975 40087TIP3 OH291159 10.726 11.827 13.874 0.2043 0.0321 0.3837 40087TIP3 H191160 10.676 11.851 13.952 1.5446 -1.9766 1.9549 40087TIP3 H291161 10.794 11.894 13.867 1.4376 -0.9408 2.3120 40088TIP3 OH291162 6.917 3.514 4.988 -0.4271 -0.1535 0.1881 40088TIP3 H191163 6.857 3.461 4.935 -0.5064 1.2797 -1.2230 40088TIP3 H291164 6.868 3.533 5.068 -2.0786 1.2825 -1.0755 40089TIP3 OH291165 9.966 0.167 11.087 -0.1126 -0.0675 -0.7432 40089TIP3 H191166 9.955 0.113 11.008 -0.9507 1.3666 -1.6578 40089TIP3 H291167 10.030 0.234 11.062 1.3872 -0.9277 0.5734 40090TIP3 OH291168 0.156 9.580 10.794 0.5109 0.0551 0.2449 40090TIP3 H191169 0.118 9.667 10.778 0.3719 0.2845 1.6659 40090TIP3 H291170 0.147 9.534 10.711 -0.7286 0.9213 -0.1327 40091TIP3 OH291171 9.313 0.572 4.281 -0.5471 0.5902 0.1368 40091TIP3 H191172 9.241 0.510 4.269 0.2068 -0.2477 -0.1537 40091TIP3 H291173 9.316 0.622 4.200 -0.2802 0.0711 -0.1720 40092TIP3 OH291174 2.704 10.487 15.185 -0.1246 0.1075 0.5482 40092TIP3 H191175 2.733 10.556 15.246 -0.1773 -0.8909 1.7504 40092TIP3 H291176 2.713 10.406 15.235 -1.4136 -0.6268 -0.3498 40093TIP3 OH291177 3.673 9.400 4.279 -0.1184 -0.0038 -0.2671 40093TIP3 H191178 3.731 9.380 4.353 -0.2305 0.0763 -0.1576 40093TIP3 H291179 3.707 9.483 4.245 -1.1853 0.9236 0.8361 40094TIP3 OH291180 11.781 1.916 5.196 -0.4541 -0.3135 -0.0443 40094TIP3 H191181 11.813 1.943 5.110 0.8657 -1.8555 -0.0753 40094TIP3 H291182 11.827 1.973 5.258 -0.6999 0.1641 -0.2930 40095TIP3 OH291183 0.423 4.650 2.136 0.7110 0.0500 0.0740 40095TIP3 H191184 0.431 4.745 2.131 -0.9496 0.1520 -1.3920 40095TIP3 H291185 0.360 4.627 2.068 1.2563 -2.1359 0.2298 40096TIP3 OH291186 8.457 5.312 0.852 -0.1818 0.0102 0.0924 40096TIP3 H191187 8.437 5.391 0.802 -1.0109 -1.1562 -1.5265 40096TIP3 H291188 8.531 5.272 0.806 -2.5564 -2.4321 -1.9855 40097TIP3 OH291189 3.926 2.589 4.585 0.2582 -0.3954 0.3875 40097TIP3 H191190 3.867 2.514 4.592 0.7242 -1.1552 -2.6276 40097TIP3 H291191 3.963 2.583 4.497 3.1038 1.3523 1.3200 40098TIP3 OH291192 0.757 3.366 15.023 0.3335 0.6189 0.0535 40098TIP3 H191193 0.833 3.422 15.036 0.8983 -0.2412 0.5803 40098TIP3 H291194 0.789 3.277 15.041 -0.5953 0.1505 -0.5023 40099TIP3 OH291195 6.907 11.472 0.057 0.2341 0.6700 -0.1875 40099TIP3 H191196 6.980 11.455 0.117 0.2012 1.3455 0.0490 40099TIP3 H291197 6.895 11.389 0.010 1.4704 0.6889 -0.5740 40100TIP3 OH291198 6.618 5.504 0.014 0.2590 -0.1495 -0.5322 40100TIP3 H191199 6.685 5.437 15.457 -1.5559 -2.1610 -0.1769 40100TIP3 H291200 6.642 5.539 0.100 0.1662 -1.8125 0.2143 40101TIP3 OH291201 7.444 0.034 1.142 -0.6699 0.1609 0.0949 40101TIP3 H191202 7.462 12.064 1.136 -0.4242 0.0920 1.5139 40101TIP3 H291203 7.349 0.041 1.143 -0.7062 -0.2312 1.6049 40102TIP3 OH291204 1.984 1.735 2.812 -0.5150 -0.4003 0.0603 40102TIP3 H191205 1.928 1.664 2.779 0.4417 -0.5081 -1.4547 40102TIP3 H291206 2.073 1.709 2.786 0.0775 0.4239 1.1990 40103TIP3 OH291207 4.077 11.450 15.120 -0.3618 -0.6498 0.2275 40103TIP3 H191208 4.080 11.537 15.080 -1.2747 -0.4269 0.6331 40103TIP3 H291209 4.109 11.391 15.051 -0.2798 -0.0667 -0.2426 40104TIP3 OH291210 11.842 4.905 4.058 -0.0873 0.2321 0.2527 40104TIP3 H191211 11.814 4.817 4.034 -1.4020 0.8760 -0.7242 40104TIP3 H291212 11.813 4.916 4.149 1.0492 -0.6965 0.7516 40105TIP3 OH291213 0.901 8.649 13.249 0.1158 -0.1237 -0.1507 40105TIP3 H191214 0.948 8.606 13.177 -0.7225 -0.8979 -0.2659 40105TIP3 H291215 0.898 8.583 13.318 -0.2383 0.1349 0.0860 40106TIP3 OH291216 4.053 8.263 10.356 -0.1739 -0.5608 0.5528 40106TIP3 H191217 4.082 8.175 10.383 0.2240 -1.0297 -1.2793 40106TIP3 H291218 3.959 8.253 10.342 -0.2862 -0.4524 1.1930 40107TIP3 OH291219 3.677 1.786 10.749 0.1357 -0.3596 -0.5560 40107TIP3 H191220 3.667 1.878 10.725 -1.1719 0.0020 1.1869 40107TIP3 H291221 3.763 1.762 10.716 2.0634 2.4656 1.9208 40108TIP3 OH291222 9.417 10.024 13.244 0.6176 -0.3687 0.7573 40108TIP3 H191223 9.375 10.100 13.204 1.9016 0.0829 0.1801 40108TIP3 H291224 9.392 10.028 13.336 -0.4878 -0.0753 0.4602 40109TIP3 OH291225 10.820 1.021 0.354 0.4125 0.1589 0.4064 40109TIP3 H191226 10.905 0.998 0.317 1.0606 1.9414 0.6930 40109TIP3 H291227 10.835 1.028 0.448 -0.3116 -0.5575 0.5827 40110TIP3 OH291228 4.348 6.086 12.985 0.6103 0.4241 0.1980 40110TIP3 H191229 4.275 6.036 12.949 2.0736 -1.6494 -0.0915 40110TIP3 H291230 4.381 6.137 12.912 0.9047 -0.4677 -0.3039 40111TIP3 OH291231 6.618 5.035 10.631 0.2761 0.3409 0.5517 40111TIP3 H191232 6.633 5.113 10.684 0.9680 -0.0127 0.8900 40111TIP3 H291233 6.667 4.966 10.675 -1.7503 -0.7166 1.2566 40112TIP3 OH291234 8.064 3.516 10.128 1.0295 -0.1559 -0.2252 40112TIP3 H191235 8.065 3.463 10.048 -0.0258 -0.6482 0.0674 40112TIP3 H291236 7.971 3.530 10.145 1.2745 0.9997 0.2337 40113TIP3 OH291237 5.563 1.323 3.323 -0.3210 -0.7064 -0.4673 40113TIP3 H191238 5.523 1.279 3.248 0.3051 0.1695 -1.3338 40113TIP3 H291239 5.567 1.415 3.297 -0.2398 -0.3643 0.7144 40114TIP3 OH291240 0.808 9.781 2.882 -0.1191 -0.1388 -0.5265 40114TIP3 H191241 0.873 9.831 2.832 -0.8166 -0.5045 -1.8203 40114TIP3 H291242 0.853 9.760 2.964 0.3302 2.2676 -0.0775 40115TIP3 OH291243 5.482 4.220 4.250 0.2560 0.1836 -0.1701 40115TIP3 H191244 5.405 4.266 4.283 -0.3336 -0.0600 -1.1700 40115TIP3 H291245 5.453 4.180 4.168 0.6588 -2.1960 0.7568 40116TIP3 OH291246 11.708 4.399 1.426 -0.7774 -0.1809 -0.2671 40116TIP3 H191247 11.747 4.377 1.511 -0.4214 -0.0664 -0.3960 40116TIP3 H291248 11.777 4.377 1.362 -1.9480 -2.7172 -0.7744 40117TIP3 OH291249 4.963 10.900 5.201 -0.1715 -0.4708 0.3253 40117TIP3 H191250 5.000 10.899 5.289 -0.0856 -1.2861 0.2849 40117TIP3 H291251 4.891 10.962 5.206 -0.5602 -0.9789 1.1359 40118TIP3 OH291252 8.211 11.932 10.350 0.3060 -0.1797 0.5224 40118TIP3 H191253 8.280 11.983 10.310 -0.8756 0.7015 -0.4536 40118TIP3 H291254 8.158 11.996 10.398 -1.5579 -0.3073 -1.2283 40119TIP3 OH291255 0.064 6.159 4.361 -0.3870 1.0383 -0.0717 40119TIP3 H191256 0.115 6.230 4.400 -0.1637 0.4643 0.6973 40119TIP3 H291257 0.072 6.087 4.423 -0.4036 0.2538 -0.9663 40120TIP3 OH291258 3.046 1.169 2.407 -0.3135 -0.0571 -0.2488 40120TIP3 H191259 3.042 1.084 2.452 -0.6414 -0.5625 -1.1992 40120TIP3 H291260 3.135 1.200 2.423 -0.2739 -0.4545 0.3339 40121TIP3 OH291261 0.885 5.365 0.927 0.1032 -1.0000 0.0382 40121TIP3 H191262 0.833 5.297 0.970 0.3929 -0.0623 1.9599 40121TIP3 H291263 0.932 5.408 0.998 1.1537 0.1852 -1.3158 40122TIP3 OH291264 9.865 6.981 1.297 0.0670 -0.1403 0.5106 40122TIP3 H191265 9.893 7.064 1.334 0.2366 -0.4001 0.9738 40122TIP3 H291266 9.789 6.956 1.349 0.5799 -0.7293 0.9925 40123TIP3 OH291267 10.761 0.692 10.870 -0.0065 0.0870 -0.5858 40123TIP3 H191268 10.691 0.714 10.932 0.8949 0.0450 0.4684 40123TIP3 H291269 10.809 0.773 10.859 -0.4547 0.2193 -1.6344 40124TIP3 OH291270 8.438 1.508 15.105 0.2033 -0.2402 0.2504 40124TIP3 H191271 8.384 1.557 15.167 1.8069 0.9419 0.7979 40124TIP3 H291272 8.511 1.476 15.158 -0.0854 -2.0457 -0.4045 40125TIP3 OH291273 9.152 2.998 2.124 0.0163 0.7213 0.2273 40125TIP3 H191274 9.079 2.998 2.062 -0.2313 2.0495 0.4793 40125TIP3 H291275 9.112 3.023 2.208 0.2712 -1.4560 1.0509 40126TIP3 OH291276 11.186 3.477 3.407 0.8990 -0.4106 -0.6240 40126TIP3 H191277 11.119 3.513 3.466 0.8526 -1.1648 -0.2029 40126TIP3 H291278 11.146 3.483 3.320 -0.6876 -2.8933 -0.1666 40127TIP3 OH291279 11.820 3.548 1.132 0.1557 -0.2139 -0.2837 40127TIP3 H191280 11.775 3.626 1.100 -0.9815 -0.3946 0.8122 40127TIP3 H291281 11.894 3.582 1.182 -0.4509 0.1918 0.3630 40128TIP3 OH291282 11.759 6.982 1.768 -0.1577 0.0958 -0.1219 40128TIP3 H191283 11.724 7.071 1.773 2.5941 1.2161 1.8381 40128TIP3 H291284 11.770 6.956 1.859 0.6547 -1.5927 -0.6648 40129TIP3 OH291285 1.816 8.063 1.431 -0.0675 0.4545 0.0702 40129TIP3 H191286 1.725 8.083 1.410 -0.0342 2.3593 1.4985 40129TIP3 H291287 1.836 8.116 1.507 2.6385 1.0754 -0.9362 40130TIP3 OH291288 4.642 6.473 10.596 0.1083 -1.0088 -0.1001 40130TIP3 H191289 4.616 6.507 10.511 2.0797 -0.2703 -0.4462 40130TIP3 H291290 4.570 6.414 10.621 -0.9450 -0.5237 -1.8216 40131TIP3 OH291291 1.972 4.376 5.236 -0.4895 0.3693 0.1015 40131TIP3 H191292 1.925 4.368 5.320 -0.1705 0.8950 0.3393 40131TIP3 H291293 1.916 4.331 5.173 -0.7401 -0.0238 0.5983 40132TIP3 OH291294 4.858 2.944 15.268 -0.2583 0.4042 0.1023 40132TIP3 H191295 4.880 2.994 15.346 -0.7807 0.3020 0.3207 40132TIP3 H291296 4.891 2.856 15.285 -2.2872 -0.2059 1.1592 40133TIP3 OH291297 10.269 2.191 10.874 -0.2473 0.2060 0.4132 40133TIP3 H191298 10.253 2.263 10.935 0.7747 2.7972 -2.1281 40133TIP3 H291299 10.364 2.181 10.872 -0.2523 0.1747 -0.6826 40134TIP3 OH291300 5.170 8.932 11.466 0.1094 -0.4406 -0.5146 40134TIP3 H191301 5.111 8.904 11.396 -0.8356 0.7824 -0.2447 40134TIP3 H291302 5.197 8.851 11.508 -1.8481 -1.0464 -0.3044 40135TIP3 OH291303 2.262 2.117 10.213 0.2138 0.5861 0.0329 40135TIP3 H191304 2.173 2.119 10.249 -0.1898 0.8171 -0.9649 40135TIP3 H291305 2.251 2.091 10.122 1.4002 -2.0295 0.5390 40136TIP3 OH291306 0.533 8.056 10.243 -0.3015 0.4765 0.1006 40136TIP3 H191307 0.592 8.128 10.225 1.4069 -0.4614 1.5382 40136TIP3 H291308 0.510 8.020 10.157 2.6362 -0.1685 -0.5126 40137TIP3 OH291309 2.096 0.877 3.016 -0.5142 -0.4818 0.1444 40137TIP3 H191310 2.135 0.896 2.930 -1.2827 0.6256 0.0242 40137TIP3 H291311 2.025 0.816 2.998 -0.1038 -0.9582 0.1165 40138TIP3 OH291312 3.459 3.785 2.361 -0.3162 -0.8107 0.0276 40138TIP3 H191313 3.516 3.721 2.319 -0.6661 -0.4277 -1.0721 40138TIP3 H291314 3.491 3.791 2.451 0.3554 -1.7760 -0.1329 40139TIP3 OH291315 2.025 1.992 3.455 0.1243 -0.0054 1.0998 40139TIP3 H191316 1.936 2.022 3.435 0.3657 -0.5095 -0.9475 40139TIP3 H291317 2.062 1.969 3.370 1.6000 -1.5331 2.0963 40140TIP3 OH291318 11.988 11.097 9.695 0.4300 -0.5452 -0.2869 40140TIP3 H191319 12.064 11.039 9.681 -0.5737 -2.1062 0.4292 40140TIP3 H291320 11.978 11.143 9.612 2.7210 0.4171 -0.1065 40141TIP3 OH291321 0.674 1.031 2.997 -0.2736 -0.4155 0.2819 40141TIP3 H191322 0.754 0.998 2.955 1.2494 0.4869 2.2837 40141TIP3 H291323 0.685 1.126 2.998 -1.1900 -0.3023 0.9286 40142TIP3 OH291324 5.551 3.779 1.343 -0.0978 -0.5327 -0.4418 40142TIP3 H191325 5.462 3.782 1.378 0.0887 -0.9333 0.0830 40142TIP3 H291326 5.575 3.871 1.330 -1.3136 -0.4354 -2.5199 40143TIP3 OH291327 8.716 3.612 10.366 -0.4879 -0.3071 0.4951 40143TIP3 H191328 8.713 3.704 10.339 -0.9265 -0.1909 0.9167 40143TIP3 H291329 8.728 3.563 10.285 -0.1594 0.1269 0.2785 40144TIP3 OH291330 10.595 8.858 3.269 -0.1486 0.5761 0.3538 40144TIP3 H191331 10.539 8.935 3.259 -1.0330 -0.0257 0.6134 40144TIP3 H291332 10.602 8.846 3.363 -0.3289 0.1058 0.3066 40145TIP3 OH291333 6.712 8.568 3.287 0.0154 -0.6778 0.1701 40145TIP3 H191334 6.639 8.623 3.315 0.5410 0.2228 -0.1862 40145TIP3 H291335 6.790 8.621 3.304 0.4655 -0.8848 -1.1666 40146TIP3 OH291336 0.304 4.521 5.963 0.5203 0.5921 0.0779 40146TIP3 H191337 0.303 4.612 5.991 -1.0791 0.7442 -0.3574 40146TIP3 H291338 0.212 4.495 5.964 0.7949 -0.5646 -1.1990 40147TIP3 OH291339 6.593 9.886 12.234 0.3452 0.2398 0.0139 40147TIP3 H191340 6.526 9.849 12.176 0.5642 1.5146 -1.1010 40147TIP3 H291341 6.545 9.949 12.288 0.1708 -0.8300 1.1497 40148TIP3 OH291342 0.723 0.187 5.862 0.3343 -0.3344 -0.0671 40148TIP3 H191343 0.628 0.190 5.869 0.2543 -1.8762 -0.1796 40148TIP3 H291344 0.742 0.232 5.780 -0.4546 -1.5095 -0.9263 40149TIP3 OH291345 1.842 8.235 4.613 0.9050 0.3471 0.5717 40149TIP3 H191346 1.767 8.291 4.595 0.5620 -0.1209 0.5390 40149TIP3 H291347 1.900 8.289 4.666 -0.3662 0.0823 2.3191 40150TIP3 OH291348 7.866 3.665 14.098 -0.0804 -0.3493 -0.2796 40150TIP3 H191349 7.919 3.742 14.078 -0.6743 0.4257 0.9515 40150TIP3 H291350 7.848 3.673 14.192 0.6762 -2.5318 0.1047 40151TIP3 OH291351 10.666 8.214 3.758 -0.2341 -0.1127 0.4642 40151TIP3 H191352 10.657 8.163 3.838 -1.0120 0.0180 0.4614 40151TIP3 H291353 10.640 8.303 3.783 0.8972 0.2594 0.4150 40152TIP3 OH291354 7.374 5.373 4.758 -0.1207 0.3657 -0.3911 40152TIP3 H191355 7.411 5.443 4.812 -3.0768 -0.5692 3.1607 40152TIP3 H291356 7.449 5.317 4.737 1.8882 3.1399 -1.2786 40153TIP3 OH291357 8.591 3.419 15.147 -0.2251 0.7963 0.2247 40153TIP3 H191358 8.675 3.414 15.193 0.2369 -2.6493 -0.7190 40153TIP3 H291359 8.613 3.456 15.062 0.5848 -0.9141 -0.3536 40154TIP3 OH291360 12.002 7.068 14.241 -0.3708 0.1660 0.2819 40154TIP3 H191361 12.043 6.982 14.233 0.9833 0.7535 0.5619 40154TIP3 H291362 11.916 7.057 14.202 0.4842 -0.8472 -1.4684 40155TIP3 OH291363 8.833 10.294 0.932 -0.1178 0.1774 -0.2644 40155TIP3 H191364 8.772 10.303 1.005 0.7482 -3.2573 1.0979 40155TIP3 H291365 8.792 10.229 0.875 1.6661 -1.3300 0.0868 40156TIP3 OH291366 3.176 1.613 14.019 -0.3125 -0.4073 0.2406 40156TIP3 H191367 3.143 1.589 13.933 0.5613 -0.3068 -0.1339 40156TIP3 H291368 3.161 1.707 14.026 1.9790 0.1115 -0.9121 40157TIP3 OH291369 1.902 2.238 2.478 0.5756 0.5563 -0.0300 40157TIP3 H191370 1.917 2.259 2.570 0.4690 1.3098 -0.1789 40157TIP3 H291371 1.807 2.243 2.467 0.6305 1.0549 -0.3121 40158TIP3 OH291372 0.976 6.018 13.372 -0.1547 -0.2634 0.9643 40158TIP3 H191373 0.968 6.000 13.465 0.4965 -0.5019 0.9769 40158TIP3 H291374 1.039 6.090 13.367 0.3435 -0.7128 0.6701 40159TIP3 OH291375 4.010 8.894 5.405 0.6782 0.4715 0.2490 40159TIP3 H191376 3.975 8.872 5.491 1.7295 0.7674 0.7723 40159TIP3 H291377 4.045 8.982 5.415 -0.8124 1.2539 -0.9995 40160TIP3 OH291378 11.401 3.459 14.021 0.2856 0.2526 0.2989 40160TIP3 H191379 11.372 3.378 14.064 -1.5473 0.6979 -0.0006 40160TIP3 H291380 11.495 3.447 14.008 -0.0641 -2.1527 -0.4291 40161TIP3 OH291381 6.965 10.366 13.895 -0.2726 0.2386 0.2971 40161TIP3 H191382 6.938 10.449 13.936 -0.5649 -0.1691 0.9496 40161TIP3 H291383 7.056 10.380 13.870 -0.8434 1.4006 -1.3075 40162TIP3 OH291384 11.082 2.571 0.631 -0.1609 -0.1441 0.3697 40162TIP3 H191385 11.019 2.640 0.610 -0.1967 -0.2621 0.0936 40162TIP3 H291386 11.163 2.617 0.651 -0.7550 0.1397 2.3894 40163TIP3 OH291387 9.698 2.622 2.632 -0.0590 0.4213 -0.0973 40163TIP3 H191388 9.755 2.628 2.555 0.1626 0.0326 0.0382 40163TIP3 H291389 9.756 2.637 2.706 -0.5012 2.1564 -0.0607 40164TIP3 OH291390 10.944 4.715 9.900 0.3822 -0.2563 -0.0570 40164TIP3 H191391 10.872 4.681 9.848 -1.2735 1.3349 1.0544 40164TIP3 H291392 10.993 4.770 9.839 -0.1379 -0.2802 -0.5059 40165TIP3 OH291393 3.972 1.194 3.970 -0.2700 0.0221 0.2588 40165TIP3 H191394 3.909 1.266 3.977 -2.4405 -1.8060 0.8525 40165TIP3 H291395 3.994 1.191 3.877 1.3834 2.5751 0.4743 40166TIP3 OH291396 1.641 4.838 10.777 -0.0021 -0.3937 -1.0686 40166TIP3 H191397 1.708 4.774 10.797 1.5116 0.6884 -2.4362 40166TIP3 H291398 1.569 4.817 10.836 1.8176 -1.1248 1.0241 40167TIP3 OH291399 11.814 1.729 11.461 0.0349 0.0515 -0.5870 40167TIP3 H191400 11.864 1.665 11.511 -0.5057 -1.4453 -1.8557 40167TIP3 H291401 11.873 1.804 11.450 2.6808 -2.1911 -3.3020 40168TIP3 OH291402 9.544 4.275 13.739 0.3353 0.1746 -0.2873 40168TIP3 H191403 9.637 4.252 13.743 0.5606 0.7512 -1.5225 40168TIP3 H291404 9.541 4.367 13.764 -0.2450 -0.4373 2.1438 40169TIP3 OH291405 4.167 8.064 11.773 -0.1231 0.0423 0.0533 40169TIP3 H191406 4.095 8.010 11.803 0.5246 -0.8835 -0.0140 40169TIP3 H291407 4.148 8.151 11.808 -2.1478 0.2620 -1.3938 40170TIP3 OH291408 2.907 1.001 13.287 0.2260 0.5831 -0.1423 40170TIP3 H191409 2.977 0.988 13.351 -1.0435 3.0732 1.9251 40170TIP3 H291410 2.846 0.929 13.303 1.9303 -1.3338 -1.6480 40171TIP3 OH291411 2.809 10.362 12.852 0.6272 -0.1946 -0.2448 40171TIP3 H191412 2.850 10.297 12.909 1.3127 0.3693 -0.0679 40171TIP3 H291413 2.834 10.446 12.891 0.1392 0.1765 -0.7248 40172TIP3 OH291414 7.516 1.208 13.379 -0.1292 -1.0476 0.4828 40172TIP3 H191415 7.515 1.145 13.307 1.2158 -0.9666 0.3561 40172TIP3 H291416 7.550 1.158 13.454 -2.2611 -1.3509 1.3271 40173TIP3 OH291417 3.966 7.695 3.578 0.0761 -0.0182 0.2405 40173TIP3 H191418 4.010 7.610 3.578 0.5607 0.2319 -0.0494 40173TIP3 H291419 3.890 7.682 3.521 -0.3377 -0.4970 0.8733 40174TIP3 OH291420 3.529 5.596 12.920 -0.1478 0.2552 0.6988 40174TIP3 H191421 3.604 5.632 12.967 1.6637 2.5443 -3.3922 40174TIP3 H291422 3.568 5.539 12.853 -2.1306 0.5885 -0.8205 40175TIP3 OH291423 0.312 0.219 2.890 -0.2504 0.0350 0.3559 40175TIP3 H191424 0.270 0.152 2.945 0.5495 -0.5873 0.2295 40175TIP3 H291425 0.286 0.196 2.801 -1.3272 0.8860 0.4297 40176TIP3 OH291426 4.618 9.978 9.502 0.2117 -0.3309 0.1813 40176TIP3 H191427 4.695 10.033 9.518 0.7656 -1.1510 0.3889 40176TIP3 H291428 4.654 9.893 9.477 -0.6443 -0.3109 -1.1764 40177TIP3 OH291429 7.646 10.620 13.392 -0.0192 -0.4758 0.2388 40177TIP3 H191430 7.675 10.536 13.357 0.4663 -0.6974 1.1310 40177TIP3 H291431 7.623 10.672 13.315 -0.1796 -1.3672 -0.3345 40178TIP3 OH291432 11.415 10.097 8.899 -0.5805 0.1004 0.2667 40178TIP3 H191433 11.477 10.025 8.889 -0.3548 0.3843 -0.4052 40178TIP3 H291434 11.329 10.058 8.880 -0.3740 0.1718 -0.8910 40179TIP3 OH291435 3.199 8.655 13.888 0.5235 -0.1070 -0.2112 40179TIP3 H191436 3.176 8.637 13.796 0.3630 0.8171 -0.3586 40179TIP3 H291437 3.263 8.726 13.884 0.0541 0.3635 0.4157 40180TIP3 OH291438 11.495 8.535 14.862 -0.0423 0.0319 0.1795 40180TIP3 H191439 11.413 8.537 14.913 0.3631 -0.4050 0.8714 40180TIP3 H291440 11.474 8.581 14.781 -0.9167 0.1112 0.4374 40181TIP3 OH291441 4.179 1.494 14.825 0.7468 0.2750 -0.0367 40181TIP3 H191442 4.176 1.491 14.729 0.7171 1.0467 -0.0654 40181TIP3 H291443 4.100 1.448 14.853 0.7237 0.0996 -0.3839 40182TIP3 OH291444 2.377 10.335 0.634 -0.2618 -0.2450 -0.0700 40182TIP3 H191445 2.378 10.365 0.725 2.0984 1.0207 -0.4257 40182TIP3 H291446 2.353 10.412 0.583 -1.6497 -0.9626 -0.5477 40183TIP3 OH291447 3.585 6.319 12.801 0.2088 0.2478 0.0214 40183TIP3 H191448 3.647 6.376 12.756 -1.1433 1.9567 0.1898 40183TIP3 H291449 3.595 6.342 12.894 -0.1007 -0.0394 0.1263 40184TIP3 OH291450 1.907 4.487 14.597 0.4688 -0.0485 -0.3070 40184TIP3 H191451 1.950 4.521 14.519 0.8178 0.6617 0.1807 40184TIP3 H291452 1.850 4.417 14.565 -0.0452 0.7975 -1.2974 40185TIP3 OH291453 7.359 0.974 5.108 -0.5139 -0.0832 -0.0078 40185TIP3 H191454 7.454 0.984 5.105 -0.6281 0.9160 -0.8294 40185TIP3 H291455 7.345 0.879 5.116 0.5342 -0.4295 -1.6994 40186TIP3 OH291456 12.089 3.867 5.948 -0.0333 0.3692 0.7344 40186TIP3 H191457 12.018 3.804 5.963 0.0205 -0.4307 -1.8744 40186TIP3 H291458 0.030 3.846 6.015 -0.5546 -1.6009 0.6922 40187TIP3 OH291459 0.931 2.882 15.214 -1.0441 -0.1076 0.2658 40187TIP3 H191460 0.909 2.797 15.175 1.2543 -0.6951 0.1091 40187TIP3 H291461 0.899 2.877 15.303 -1.6021 -0.8485 0.0335 40188TIP3 OH291462 8.650 9.954 12.199 -0.2492 0.8718 0.0276 40188TIP3 H191463 8.722 9.893 12.220 -1.9341 -1.7080 -1.1573 40188TIP3 H291464 8.650 9.959 12.104 -2.5019 -0.4532 -0.1171 40189TIP3 OH291465 1.484 0.754 13.912 -0.2035 -0.1126 -0.1483 40189TIP3 H191466 1.522 0.668 13.928 1.3760 0.6609 0.5793 40189TIP3 H291467 1.527 0.811 13.976 -1.0317 1.2549 -0.7635 40190TIP3 OH291468 3.985 4.806 0.375 0.7653 0.2048 -0.5939 40190TIP3 H191469 3.945 4.889 0.348 -2.2291 -0.8554 0.1706 40190TIP3 H291470 3.920 4.767 0.433 2.0216 -2.7624 -1.0358 40191TIP3 OH291471 3.659 4.081 13.620 0.0990 0.4649 0.3805 40191TIP3 H191472 3.673 4.174 13.642 -1.4669 0.8116 0.0369 40191TIP3 H291473 3.712 4.067 13.542 -0.3886 1.3607 -0.1354 40192TIP3 OH291474 5.643 7.627 0.106 0.6119 -0.1009 -0.6724 40192TIP3 H191475 5.556 7.665 0.116 0.8088 0.0683 0.5382 40192TIP3 H291476 5.641 7.549 0.161 1.7006 0.7296 0.5749 40193TIP3 OH291477 6.399 10.528 13.617 0.1316 0.1851 -0.3118 40193TIP3 H191478 6.325 10.589 13.616 1.1939 1.8540 3.5240 40193TIP3 H291479 6.375 10.462 13.681 1.7496 0.6159 0.8219 40194TIP3 OH291480 11.192 3.504 5.633 -0.2146 0.6227 -0.1343 40194TIP3 H191481 11.213 3.596 5.621 0.2905 0.6245 0.6513 40194TIP3 H291482 11.239 3.479 5.713 0.3516 -0.5329 -0.7993 40195TIP3 OH291483 0.665 8.786 1.222 -0.3488 0.5116 0.1437 40195TIP3 H191484 0.761 8.777 1.227 -0.3690 -0.5716 -1.0463 40195TIP3 H291485 0.637 8.717 1.162 -2.2051 -1.0480 2.5996 40196TIP3 OH291486 9.079 0.227 8.989 0.0143 -0.1272 -0.0682 40196TIP3 H191487 9.018 0.173 8.939 1.4025 0.3495 -2.4009 40196TIP3 H291488 9.157 0.171 9.000 0.4322 0.4364 -0.1022 40197TIP3 OH291489 2.677 11.377 0.125 -0.5302 -0.4599 0.2421 40197TIP3 H191490 2.688 11.288 0.091 1.0790 -0.8333 1.6363 40197TIP3 H291491 2.595 11.374 0.173 -0.1831 -1.3851 0.8076 40198TIP3 OH291492 10.254 2.726 2.088 -0.3289 0.7062 -0.2943 40198TIP3 H191493 10.276 2.720 2.181 -0.9399 0.0129 -0.1784 40198TIP3 H291494 10.337 2.716 2.043 0.0436 1.5456 0.1836 40199TIP3 OH291495 9.673 1.673 12.212 -0.3823 0.1398 -0.0631 40199TIP3 H191496 9.719 1.715 12.285 1.4739 -1.1575 -0.4074 40199TIP3 H291497 9.607 1.737 12.185 -1.0909 0.6879 2.6648 40200TIP3 OH291498 7.496 9.660 0.208 0.1212 -0.1299 -0.3591 40200TIP3 H191499 7.570 9.698 0.160 0.0960 1.4974 0.8096 40200TIP3 H291500 7.535 9.586 0.255 0.7960 0.0946 -0.5454 40201TIP3 OH291501 10.030 0.969 12.783 -0.1094 -0.6463 -0.2389 40201TIP3 H191502 10.054 0.910 12.854 -1.6688 0.0253 0.9263 40201TIP3 H291503 10.048 0.920 12.703 0.6066 -1.8693 0.6411 40202TIP3 OH291504 0.679 10.507 14.606 0.5326 0.1702 -0.3161 40202TIP3 H191505 0.773 10.508 14.623 0.5620 -0.6135 -0.4072 40202TIP3 H291506 0.668 10.449 14.530 -0.2398 -1.7046 1.1467 40203TIP3 OH291507 8.224 4.711 14.593 0.4044 -0.0988 0.0667 40203TIP3 H191508 8.288 4.667 14.650 0.0211 -1.0613 -0.2272 40203TIP3 H291509 8.248 4.682 14.505 -0.5950 -0.6871 -0.0253 40204TIP3 OH291510 9.540 11.253 2.507 -0.5968 0.2179 0.2823 40204TIP3 H191511 9.469 11.317 2.511 1.1972 2.4058 -0.6003 40204TIP3 H291512 9.593 11.280 2.432 0.3773 -2.2209 -0.0074 40205TIP3 OH291513 0.319 5.352 1.802 -0.2562 0.3105 -0.2484 40205TIP3 H191514 0.336 5.444 1.781 0.4195 0.8531 2.3050 40205TIP3 H291515 0.277 5.354 1.888 0.1210 -1.7842 0.0479 40206TIP3 OH291516 5.037 9.427 1.021 0.2317 -0.7185 0.2697 40206TIP3 H191517 4.967 9.470 0.971 0.8264 -0.2269 -0.1535 40206TIP3 H291518 5.085 9.499 1.061 0.3585 -1.0672 0.7473 40207TIP3 OH291519 4.157 6.354 14.559 0.8245 0.0658 -0.0976 40207TIP3 H191520 4.123 6.294 14.625 0.6524 -0.2464 -0.4671 40207TIP3 H291521 4.187 6.297 14.488 2.5203 0.2968 0.3859 40208TIP3 OH291522 1.005 2.201 15.305 0.0278 0.4843 -0.0237 40208TIP3 H191523 1.027 2.286 15.266 -0.0564 0.8555 0.6970 40208TIP3 H291524 1.076 2.185 15.367 -0.7597 0.8096 0.9958 40209TIP3 OH291525 3.456 7.976 1.949 0.2491 0.2562 0.2604 40209TIP3 H191526 3.509 8.047 1.914 -0.7218 1.2572 0.7736 40209TIP3 H291527 3.505 7.945 2.026 0.8944 0.0498 -0.2265 40210TIP3 OH291528 11.204 5.784 1.392 -0.3651 0.3059 0.0219 40210TIP3 H191529 11.157 5.757 1.312 -1.8619 -0.0520 0.9675 40210TIP3 H291530 11.281 5.727 1.395 0.0502 0.7429 -1.4649 40211TIP3 OH291531 9.705 9.619 14.712 -0.5585 -0.4148 0.0920 40211TIP3 H191532 9.748 9.554 14.656 -0.0110 0.1062 -0.1018 40211TIP3 H291533 9.756 9.699 14.699 0.5762 -0.6474 2.5139 40212TIP3 OH291534 5.610 5.304 1.303 0.3153 0.0678 -0.3782 40212TIP3 H191535 5.684 5.361 1.321 2.0656 -1.7102 -1.5567 40212TIP3 H291536 5.612 5.238 1.373 1.0699 -1.0789 -1.4308 40213TIP3 OH291537 8.843 6.682 11.114 -0.3669 -0.2665 -0.3304 40213TIP3 H191538 8.872 6.731 11.191 0.6881 -1.3591 -0.0186 40213TIP3 H291539 8.914 6.621 11.095 -1.6854 -1.7979 -0.6107 40214TIP3 OH291540 4.234 1.344 12.050 -0.4154 0.2782 -0.4054 40214TIP3 H191541 4.317 1.360 12.005 -0.0475 0.3791 0.2857 40214TIP3 H291542 4.175 1.314 11.982 -0.1851 1.4399 -1.1552 40215TIP3 OH291543 11.594 0.344 9.046 0.1543 0.3100 -0.2472 40215TIP3 H191544 11.634 0.408 9.105 1.0526 -0.5975 0.1514 40215TIP3 H291545 11.619 0.259 9.082 -0.5353 -0.2731 -1.1037 40216TIP3 OH291546 6.879 3.566 3.363 0.6147 -0.4622 0.0316 40216TIP3 H191547 6.955 3.608 3.322 0.3080 -1.0871 -1.2322 40216TIP3 H291548 6.827 3.534 3.289 -0.7761 -0.2287 0.8927 40217TIP3 OH291549 10.807 1.261 1.524 0.2697 0.3885 0.3654 40217TIP3 H191550 10.844 1.302 1.603 -0.1350 1.3071 0.0908 40217TIP3 H291551 10.846 1.308 1.451 -0.5376 0.5964 0.0491 40218TIP3 OH291552 4.854 8.739 12.907 -0.0484 -0.4112 0.5794 40218TIP3 H191553 4.910 8.743 12.829 -0.7845 1.5709 0.0899 40218TIP3 H291554 4.816 8.652 12.905 -0.3482 -0.2711 -1.5099 40219TIP3 OH291555 7.273 10.823 13.145 0.1304 -0.1046 0.2843 40219TIP3 H191556 7.295 10.733 13.123 0.5306 0.3438 -1.2601 40219TIP3 H291557 7.177 10.825 13.147 0.1247 -0.6481 0.7725 40220TIP3 OH291558 0.888 8.947 4.306 0.5546 -0.2100 -0.1387 40220TIP3 H191559 0.869 9.038 4.326 -0.3031 -0.7058 1.5680 40220TIP3 H291560 0.954 8.921 4.370 0.8596 -0.7676 -0.6610 40221TIP3 OH291561 9.592 8.100 2.869 -0.1622 0.1782 -0.2938 40221TIP3 H191562 9.534 8.152 2.924 0.4071 -0.4289 0.9082 40221TIP3 H291563 9.535 8.033 2.831 -0.9498 1.7540 -2.0417 40222TIP3 OH291564 0.086 4.858 14.756 -0.3827 0.1549 -0.2588 40222TIP3 H191565 0.059 4.777 14.798 -2.2998 0.7494 -0.2654 40222TIP3 H291566 0.116 4.913 14.828 -0.2656 -0.1017 -0.1087 40223TIP3 OH291567 9.084 8.807 13.295 -0.1080 0.1951 0.0583 40223TIP3 H191568 9.100 8.901 13.287 0.1886 0.2220 0.8651 40223TIP3 H291569 9.061 8.779 13.207 1.6616 0.6776 -0.6022 40224TIP3 OH291570 5.795 4.654 10.998 -0.2606 -0.0921 0.1073 40224TIP3 H191571 5.813 4.560 11.007 0.2448 0.1207 1.5679 40224TIP3 H291572 5.749 4.678 11.078 -0.0438 0.9849 -0.0764 40225TIP3 OH291573 11.214 8.443 0.976 -0.1196 -0.4727 -0.3020 40225TIP3 H191574 11.263 8.506 1.029 0.1285 -0.8843 -0.0348 40225TIP3 H291575 11.123 8.475 0.979 -0.0210 -0.2074 -0.0510 40226TIP3 OH291576 7.108 10.523 14.143 0.0577 -0.3513 0.3367 40226TIP3 H191577 7.100 10.530 14.048 0.9614 -1.3272 0.1610 40226TIP3 H291578 7.123 10.430 14.159 -1.5760 -0.4449 1.5786 40227TIP3 OH291579 1.893 4.579 14.851 -0.0994 0.0319 -0.6803 40227TIP3 H191580 1.985 4.596 14.872 -0.6475 2.5482 0.0323 40227TIP3 H291581 1.890 4.577 14.755 0.5083 1.3398 -0.7448 40228TIP3 OH291582 1.575 5.893 11.190 0.2360 0.4181 0.2653 40228TIP3 H191583 1.621 5.817 11.152 -0.8620 1.0223 -2.4947 40228TIP3 H291584 1.639 5.964 11.185 -0.1566 0.6784 -1.2463 40229TIP3 OH291585 7.618 10.638 12.567 -0.0237 0.1417 0.2760 40229TIP3 H191586 7.545 10.578 12.582 -0.2760 -0.0046 -1.3550 40229TIP3 H291587 7.623 10.647 12.471 0.9723 1.5370 0.4236 40230TIP3 OH291588 0.838 4.840 2.369 -0.5455 -0.3382 -0.5642 40230TIP3 H191589 0.874 4.842 2.280 -1.3817 -2.0651 -0.9906 40230TIP3 H291590 0.783 4.918 2.375 1.4362 1.1481 -0.6620 40231TIP3 OH291591 0.129 1.507 14.300 0.1139 0.2194 0.4037 40231TIP3 H191592 0.132 1.411 14.297 0.8637 0.2320 0.6419 40231TIP3 H291593 0.212 1.532 14.339 0.5775 1.0379 -1.0603 40232TIP3 OH291594 5.849 9.249 4.645 0.1824 -0.4817 -0.0817 40232TIP3 H191595 5.815 9.332 4.613 -0.6894 -0.3115 1.1918 40232TIP3 H291596 5.912 9.221 4.579 0.3128 1.0632 -0.6502 40233TIP3 OH291597 4.074 6.977 5.155 -0.0630 0.4110 -0.0758 40233TIP3 H191598 4.139 6.942 5.094 1.5222 0.4876 1.4845 40233TIP3 H291599 4.061 7.067 5.126 -0.9216 -0.1594 -1.5300 40234TIP3 OH291600 3.328 0.910 9.688 0.4806 0.4228 -0.6086 40234TIP3 H191601 3.248 0.886 9.642 -0.3207 -0.2846 1.0595 40234TIP3 H291602 3.389 0.837 9.671 -0.3304 -0.5867 0.6212 40235TIP3 OH291603 1.331 1.850 5.516 -0.7580 -0.7428 0.3147 40235TIP3 H191604 1.390 1.873 5.588 -1.4674 1.3876 0.2516 40235TIP3 H291605 1.287 1.770 5.546 0.2822 -0.9271 1.4357 40236TIP3 OH291606 5.249 9.124 11.654 0.2328 -0.3507 0.5790 40236TIP3 H191607 5.301 9.085 11.724 -1.9244 -0.8762 1.9928 40236TIP3 H291608 5.228 9.051 11.596 -0.5977 -0.5477 1.1196 40237TIP3 OH291609 11.956 9.663 5.436 0.0745 0.3923 -0.0770 40237TIP3 H191610 11.981 9.750 5.404 -1.0252 0.3786 -1.0815 40237TIP3 H291611 11.876 9.642 5.387 0.4222 -1.2695 0.0046 40238TIP3 OH291612 6.044 0.011 13.132 -0.3315 0.2193 -0.1498 40238TIP3 H191613 5.959 12.121 13.091 0.2103 0.7113 -1.5180 40238TIP3 H291614 6.068 12.049 13.166 -0.7317 -0.2769 -1.0683 40239TIP3 OH291615 10.888 1.840 3.345 -0.0802 0.4673 -0.5417 40239TIP3 H191616 10.844 1.783 3.282 -1.6566 1.6796 -0.6123 40239TIP3 H291617 10.842 1.924 3.337 -0.6108 0.5600 2.4743 40240TIP3 OH291618 3.054 9.777 13.293 0.3481 -0.1573 -0.4731 40240TIP3 H191619 3.107 9.802 13.370 -0.5446 1.6405 -0.3961 40240TIP3 H291620 3.109 9.801 13.218 0.6037 -0.5093 -0.4016 40241TIP3 OH291621 11.825 10.287 1.494 -0.3223 0.4536 -0.2573 40241TIP3 H191622 11.751 10.228 1.501 0.4231 -0.3268 1.7718 40241TIP3 H291623 11.878 10.250 1.423 -0.8859 -0.1056 -0.4000 40242TIP3 OH291624 5.200 1.334 14.023 0.4224 0.1092 0.3661 40242TIP3 H191625 5.263 1.367 13.960 0.0616 -0.5132 -0.3275 40242TIP3 H291626 5.249 1.272 14.077 0.4810 -0.1119 0.0546 40243TIP3 OH291627 4.655 11.255 11.942 -0.2912 0.4594 0.0671 40243TIP3 H191628 4.585 11.316 11.920 0.3199 1.2702 0.3058 40243TIP3 H291629 4.628 11.215 12.025 -1.7829 -1.3322 -1.2128 40244TIP3 OH291630 12.068 4.220 13.320 0.3080 0.6337 0.3348 40244TIP3 H191631 12.052 4.135 13.362 -0.5135 -0.5421 -2.1351 40244TIP3 H291632 12.095 4.198 13.231 0.5851 2.9864 -0.2315 40245TIP3 OH291633 0.510 5.354 0.918 0.3412 0.3007 0.3714 40245TIP3 H191634 0.463 5.359 1.001 -1.0072 2.2450 -0.4239 40245TIP3 H291635 0.581 5.419 0.927 1.3388 -0.7986 0.6400 40246TIP3 OH291636 9.866 6.339 14.186 -0.3611 -0.3312 0.5902 40246TIP3 H191637 9.805 6.279 14.142 0.1603 -0.3414 -0.1363 40246TIP3 H291638 9.903 6.288 14.258 -0.0896 -0.8070 0.1159 40247TIP3 OH291639 9.743 6.103 11.801 0.2258 -0.1471 -0.0063 40247TIP3 H191640 9.803 6.109 11.726 -0.3380 -0.3543 -0.4836 40247TIP3 H291641 9.670 6.160 11.777 0.0601 -0.1865 0.4087 40248TIP3 OH291642 3.996 2.138 12.121 0.6032 -0.1023 0.1960 40248TIP3 H191643 4.079 2.112 12.079 0.1961 -0.2707 -0.5305 40248TIP3 H291644 3.945 2.177 12.050 0.8440 1.9024 1.0657 40249TIP3 OH291645 1.977 0.469 4.266 0.4634 0.1133 0.0127 40249TIP3 H191646 1.889 0.478 4.231 0.6901 -4.5560 -2.6290 40249TIP3 H291647 2.034 0.493 4.193 1.2520 -0.4077 0.4359 40250TIP3 OH291648 1.720 11.406 11.744 0.1463 0.0903 0.2772 40250TIP3 H191649 1.760 11.393 11.830 0.6253 1.2530 0.2479 40250TIP3 H291650 1.732 11.323 11.699 1.1175 -0.0881 0.8399 40251TIP3 OH291651 7.422 1.029 4.754 -0.3733 0.0741 0.0757 40251TIP3 H191652 7.344 1.041 4.701 -2.8767 -0.1320 3.4125 40251TIP3 H291653 7.442 0.935 4.746 0.0839 0.2699 -1.4036 40252TIP3 OH291654 3.375 10.319 1.988 0.3798 -0.6345 0.5846 40252TIP3 H191655 3.356 10.247 1.928 -0.6527 1.9670 -2.5466 40252TIP3 H291656 3.446 10.368 1.946 -0.8529 1.7026 1.0102 40253TIP3 OH291657 5.106 3.247 12.893 0.2742 -0.0668 -0.0611 40253TIP3 H191658 5.045 3.174 12.898 1.0239 -0.6907 0.1622 40253TIP3 H291659 5.182 3.219 12.944 0.4580 0.9912 0.2868 40254TIP3 OH291660 3.765 4.033 13.171 0.0079 -0.2638 -0.2284 40254TIP3 H191661 3.848 4.045 13.219 0.1198 -0.9498 -0.2404 40254TIP3 H291662 3.715 3.974 13.226 0.5802 -1.9691 -1.4790 40255TIP3 OH291663 0.070 0.738 11.316 0.3042 0.1969 0.0329 40255TIP3 H191664 0.023 0.795 11.255 -0.4164 -0.4543 -0.0315 40255TIP3 H291665 0.003 0.706 11.376 0.9894 0.7399 1.1164 40256TIP3 OH291666 9.820 11.971 9.182 0.2444 0.0973 0.6638 40256TIP3 H191667 9.876 11.922 9.122 1.9519 1.7320 0.8368 40256TIP3 H291668 9.736 11.977 9.136 0.1787 -2.2898 0.3363 40257TIP3 OH291669 2.925 0.866 12.069 -0.1562 -0.0312 -0.5231 40257TIP3 H191670 2.940 0.868 12.163 3.0941 -1.7115 -0.8705 40257TIP3 H291671 2.870 0.942 12.051 -0.3432 0.6842 2.6112 40258TIP3 OH291672 5.659 5.554 3.488 -0.2967 0.2161 0.4013 40258TIP3 H191673 5.633 5.463 3.472 0.9896 -0.0377 -0.3523 40258TIP3 H291674 5.593 5.606 3.443 0.6805 -0.4229 -1.9239 40259TIP3 OH291675 11.969 4.284 4.139 0.6040 0.3001 -0.1148 40259TIP3 H191676 12.041 4.221 4.133 1.7987 1.4871 1.1732 40259TIP3 H291677 12.012 4.369 4.149 -0.9334 0.8743 2.3811 40260TIP3 OH291678 5.020 6.529 10.038 0.1482 1.0451 -0.0980 40260TIP3 H191679 5.043 6.493 10.123 0.9094 2.4042 0.3026 40260TIP3 H291680 5.038 6.623 10.046 -0.7486 1.3534 -1.4273 40261TIP3 OH291681 10.671 8.139 2.735 0.2133 -0.0605 0.6010 40261TIP3 H191682 10.685 8.188 2.653 1.6127 1.0563 1.4567 40261TIP3 H291683 10.609 8.193 2.784 -1.7586 -1.4290 -0.2226 40262TIP3 OH291684 5.816 5.285 3.449 -0.6298 -0.2243 0.8523 40262TIP3 H191685 5.850 5.327 3.370 -1.4324 -1.0929 0.0202 40262TIP3 H291686 5.722 5.297 3.444 -0.7227 -0.6914 1.4344 40263TIP3 OH291687 7.324 6.099 13.422 0.1457 -0.5215 -0.2087 40263TIP3 H191688 7.259 6.092 13.352 -1.0027 -1.4273 0.9213 40263TIP3 H291689 7.408 6.086 13.377 -0.5294 -0.6198 -1.4910 40264TIP3 OH291690 10.461 11.596 13.333 0.0270 -0.0624 -0.1836 40264TIP3 H191691 10.534 11.657 13.329 -0.6134 0.6861 -0.5745 40264TIP3 H291692 10.391 11.646 13.375 -0.2635 -0.7777 0.1966 40265TIP3 OH291693 1.638 1.876 11.457 0.3595 -0.0674 -0.2836 40265TIP3 H191694 1.645 1.971 11.464 0.2183 0.0310 -1.2799 40265TIP3 H291695 1.670 1.843 11.541 0.2545 0.8613 0.1337 40266TIP3 OH291696 10.466 9.963 0.913 -0.5561 0.0707 -0.2510 40266TIP3 H191697 10.407 10.027 0.873 -1.1468 -1.9655 -2.9565 40266TIP3 H291698 10.411 9.915 0.975 -0.1965 1.8217 1.5216 40267TIP3 OH291699 7.802 8.942 11.783 -0.1308 0.4876 0.3018 40267TIP3 H191700 7.725 8.954 11.727 -0.3000 1.2573 0.6736 40267TIP3 H291701 7.860 8.886 11.733 -0.8378 0.0844 -0.0853 40268TIP3 OH291702 10.496 9.891 9.848 -0.2160 -0.4895 -0.9633 40268TIP3 H191703 10.539 9.964 9.802 -0.4781 0.2976 -0.0068 40268TIP3 H291704 10.469 9.831 9.779 2.5143 -1.0936 -1.6349 40269TIP3 OH291705 8.750 8.398 15.145 0.2044 0.0960 -0.4422 40269TIP3 H191706 8.748 8.456 15.221 -0.7595 0.7108 -0.9191 40269TIP3 H291707 8.694 8.325 15.168 -0.7544 0.6809 -0.8493 40270TIP3 OH291708 7.142 0.485 14.127 0.2380 0.0801 0.4183 40270TIP3 H191709 7.133 0.578 14.105 -1.7837 -0.0215 0.6164 40270TIP3 H291710 7.174 0.484 14.217 0.7866 0.5575 0.2362 40271TIP3 OH291711 4.930 6.705 12.652 0.3874 0.3567 -0.6274 40271TIP3 H191712 5.009 6.755 12.633 0.2136 0.8857 -0.0037 40271TIP3 H291713 4.962 6.621 12.685 0.7616 1.3483 1.7559 40272TIP3 OH291714 5.775 6.524 15.108 0.0567 -0.0172 0.5181 40272TIP3 H191715 5.797 6.508 15.016 -0.8512 -0.4751 0.3771 40272TIP3 H291716 5.681 6.542 15.107 0.1778 0.7011 1.2680 40273TIP3 OH291717 9.478 11.959 15.093 0.0483 -0.2075 0.3452 40273TIP3 H191718 9.544 11.890 15.100 1.4558 0.5315 -3.2000 40273TIP3 H291719 9.501 12.021 15.162 1.5785 -1.0987 0.6943 40274TIP3 OH291720 5.997 11.771 0.505 -0.1232 0.1262 0.0677 40274TIP3 H191721 6.091 11.761 0.488 0.7481 1.7445 3.1555 40274TIP3 H291722 5.955 11.745 0.423 3.0852 0.9632 -2.0316 40275TIP3 OH291723 9.038 4.759 14.541 0.2505 -0.0065 -0.3476 40275TIP3 H191724 8.945 4.738 14.542 0.6419 -1.9105 0.7363 40275TIP3 H291725 9.043 4.848 14.577 -1.0903 -0.0436 -0.0054 40276TIP3 OH291726 5.669 3.241 13.169 -0.6151 -0.2468 0.2342 40276TIP3 H191727 5.683 3.147 13.161 1.8096 -0.0042 0.8276 40276TIP3 H291728 5.714 3.279 13.093 -1.0773 0.4693 0.3083 40277TIP3 OH291729 10.933 4.019 2.815 0.3994 -0.6868 0.9808 40277TIP3 H191730 10.954 4.039 2.724 1.4675 -1.2842 1.0801 40277TIP3 H291731 10.998 4.066 2.866 -0.6298 0.2276 1.4920 40278TIP3 OH291732 8.756 8.743 14.388 0.0924 -0.2659 0.1250 40278TIP3 H191733 8.727 8.654 14.369 0.7134 -0.4731 0.1353 40278TIP3 H291734 8.842 8.750 14.347 0.2973 0.1445 0.6054 40279TIP3 OH291735 0.452 6.425 0.670 -0.5006 -0.1034 0.2313 40279TIP3 H191736 0.462 6.519 0.659 1.2357 0.1078 2.6549 40279TIP3 H291737 0.471 6.387 0.585 -0.2468 1.6720 -0.5274 40280TIP3 OH291738 2.449 11.536 4.702 0.5246 -0.1624 -0.1762 40280TIP3 H191739 2.526 11.588 4.724 1.4219 -0.6392 -1.9774 40280TIP3 H291740 2.389 11.551 4.775 2.1736 0.4783 1.1294 40281TIP3 OH291741 7.088 2.769 11.114 -0.0329 -0.4999 0.2669 40281TIP3 H191742 7.174 2.765 11.072 0.1655 -0.9824 0.7076 40281TIP3 H291743 7.096 2.710 11.190 -0.6623 -0.3300 0.4678 40282TIP3 OH291744 11.858 0.871 14.531 -0.0656 -0.4558 0.7037 40282TIP3 H191745 11.952 0.875 14.518 -0.0360 1.3673 1.2634 40282TIP3 H291746 11.847 0.847 14.623 -0.1529 -0.7931 0.6071 40283TIP3 OH291747 0.033 9.449 4.301 -0.1262 0.0389 -0.0346 40283TIP3 H191748 12.119 9.391 4.367 2.2713 -1.4564 0.1336 40283TIP3 H291749 12.117 9.420 4.219 -0.4222 -0.5247 0.3000 40284TIP3 OH291750 10.056 11.467 1.423 -0.5102 -0.3346 0.1984 40284TIP3 H191751 10.143 11.488 1.388 -0.4444 2.1195 1.5703 40284TIP3 H291752 9.998 11.474 1.348 0.4439 -2.1691 -0.7783 40285TIP3 OH291753 0.722 2.214 14.306 0.7382 -0.6957 0.2887 40285TIP3 H191754 0.764 2.185 14.387 1.9009 -1.1494 -0.4401 40285TIP3 H291755 0.762 2.299 14.288 2.0510 -1.5086 -0.8602 40286TIP3 OH291756 11.595 8.978 4.593 0.1858 0.1819 0.0543 40286TIP3 H191757 11.634 8.965 4.679 0.4853 -1.6463 -0.3268 40286TIP3 H291758 11.501 8.988 4.611 0.2154 -0.4446 0.5770 40287TIP3 OH291759 0.606 3.306 13.896 0.5811 -0.3821 -0.3492 40287TIP3 H191760 0.682 3.355 13.865 1.0280 -0.8484 0.0008 40287TIP3 H291761 0.573 3.262 13.817 -0.3908 1.2060 -0.8637 40288TIP3 OH291762 5.043 2.945 2.232 0.1189 -0.5568 0.2873 40288TIP3 H191763 5.057 2.861 2.188 1.1472 -0.6741 0.8184 40288TIP3 H291764 4.973 2.928 2.295 -0.8026 -0.5886 -0.7048 40289TIP3 OH291765 9.843 5.073 10.432 0.5654 0.0585 0.0902 40289TIP3 H191766 9.937 5.073 10.410 0.8430 2.0478 1.0054 40289TIP3 H291767 9.800 5.097 10.350 1.1809 2.3348 0.3507 40290TIP3 OH291768 1.575 1.703 0.481 0.0033 0.6514 -0.3307 40290TIP3 H191769 1.636 1.636 0.512 0.7854 2.6678 2.9541 40290TIP3 H291770 1.617 1.739 0.403 0.3398 -1.4757 -1.2178 40291TIP3 OH291771 8.682 5.966 10.713 -0.0337 0.9606 -0.3164 40291TIP3 H191772 8.643 5.975 10.626 1.2428 1.4425 -0.8642 40291TIP3 H291773 8.746 6.037 10.718 0.6970 0.2675 0.5819 40292TIP3 OH291774 4.556 3.819 5.467 0.0655 0.0389 -0.0249 40292TIP3 H191775 4.600 3.770 5.536 0.3797 0.2168 -0.1023 40292TIP3 H291776 4.469 3.837 5.503 0.7290 1.4531 0.9386 40293TIP3 OH291777 6.691 7.511 2.654 -0.6065 -0.7518 -0.3714 40293TIP3 H191778 6.731 7.452 2.590 0.0005 -0.3749 -0.3468 40293TIP3 H291779 6.713 7.474 2.739 0.3298 -0.1432 -0.3415 40294TIP3 OH291780 6.921 8.589 15.176 -0.1924 0.0609 -0.1995 40294TIP3 H191781 6.856 8.647 15.138 1.5714 1.3004 -1.4731 40294TIP3 H291782 6.953 8.537 15.102 -0.9701 -1.8397 0.7269 40295TIP3 OH291783 3.048 10.754 12.097 -0.6431 -0.1454 0.0037 40295TIP3 H191784 3.079 10.717 12.015 1.4287 -0.0057 0.6683 40295TIP3 H291785 3.111 10.725 12.163 -0.3585 2.3753 0.9931 40296TIP3 OH291786 9.324 0.177 0.587 -0.0730 -0.0858 0.5843 40296TIP3 H191787 9.252 0.214 0.638 -3.0637 -1.0114 -2.6412 40296TIP3 H291788 9.363 0.252 0.543 -1.3008 0.1205 -0.2035 40297TIP3 OH291789 8.679 11.183 2.549 -0.6208 -0.1521 -0.3427 40297TIP3 H191790 8.653 11.147 2.464 -0.6999 -1.0592 0.0520 40297TIP3 H291791 8.635 11.268 2.553 0.6793 0.6546 -1.8826 40298TIP3 OH291792 1.162 3.857 4.209 -0.1337 -0.3204 0.1060 40298TIP3 H191793 1.243 3.846 4.259 0.4180 -0.7540 -0.8430 40298TIP3 H291794 1.171 3.944 4.169 -0.4618 -0.0742 0.5679 40299TIP3 OH291795 2.894 3.836 15.326 0.3180 -0.7868 -0.2231 40299TIP3 H191796 2.907 3.888 15.247 0.4319 -0.9018 -0.2816 40299TIP3 H291797 2.943 3.883 15.394 0.2140 -0.6843 -0.2175 40300TIP3 OH291798 5.773 12.053 15.292 -0.1977 -0.4085 -0.0476 40300TIP3 H191799 5.829 11.977 15.279 -0.6180 -1.0177 1.4123 40300TIP3 H291800 5.831 0.004 15.279 0.6270 -1.0071 0.0923 40301TIP3 OH291801 3.714 10.631 0.263 0.6721 -0.5777 0.4725 40301TIP3 H191802 3.726 10.655 0.171 -0.0114 -0.1088 0.4972 40301TIP3 H291803 3.681 10.541 0.261 0.0845 -0.3620 0.2275 40302TIP3 OH291804 2.673 0.535 6.088 -0.2960 -0.2324 0.0862 40302TIP3 H191805 2.712 0.621 6.101 1.2306 -1.3511 4.2283 40302TIP3 H291806 2.745 0.473 6.097 -1.8091 -2.0770 0.2489 40303TIP3 OH291807 0.689 1.277 11.013 -0.3056 -0.7965 -0.5044 40303TIP3 H191808 0.637 1.258 10.935 -0.2733 0.4088 -0.8316 40303TIP3 H291809 0.659 1.363 11.042 1.5752 0.0215 -0.7936 40304TIP3 OH291810 11.223 0.062 14.434 0.0929 -0.5088 -0.4133 40304TIP3 H191811 11.157 12.118 14.423 -0.9704 0.6640 -1.5861 40304TIP3 H291812 11.237 0.097 14.345 -0.3847 1.6775 0.3088 40305TIP3 OH291813 6.418 0.099 11.110 -0.9147 0.6501 -0.4302 40305TIP3 H191814 6.493 0.050 11.143 0.9377 3.4253 -0.1836 40305TIP3 H291815 6.343 0.063 11.156 0.1911 -2.3351 -0.7837 40306TIP3 OH291816 3.074 11.603 4.991 0.3817 0.3258 0.0771 40306TIP3 H191817 3.096 11.519 5.031 0.0148 0.1846 -0.0125 40306TIP3 H291818 3.158 11.649 4.984 0.4687 0.2985 0.8731 40307TIP3 OH291819 9.084 6.250 11.705 -0.6826 0.0172 -0.4022 40307TIP3 H191820 9.126 6.220 11.625 -0.5722 -0.4521 -0.1691 40307TIP3 H291821 9.021 6.181 11.726 0.7979 -0.9387 1.1044 40308TIP3 OH291822 3.648 2.456 3.271 0.1125 0.1528 -0.1785 40308TIP3 H191823 3.578 2.516 3.245 -0.6760 -0.3118 0.8272 40308TIP3 H291824 3.638 2.381 3.213 -0.8104 -0.3068 0.5548 40309TIP3 OH291825 10.395 11.286 14.921 -0.1212 0.1219 -0.1608 40309TIP3 H191826 10.320 11.249 14.967 -1.4448 0.4673 -1.9418 40309TIP3 H291827 10.442 11.211 14.886 -2.2847 -0.0751 -2.9774 40310TIP3 OH291828 11.099 6.684 11.689 -0.5353 0.1414 0.2298 40310TIP3 H191829 11.057 6.736 11.758 -1.0433 1.9192 -1.3195 40310TIP3 H291830 11.117 6.747 11.620 -0.1288 -1.5818 -1.3124 40311TIP3 OH291831 10.775 1.589 13.749 0.1966 0.5827 -0.0008 40311TIP3 H191832 10.745 1.680 13.745 2.4825 1.4667 0.8652 40311TIP3 H291833 10.698 1.539 13.777 -0.9495 2.3487 0.1685 40312TIP3 OH291834 5.845 6.258 10.738 -0.0354 0.2457 -0.6005 40312TIP3 H191835 5.897 6.338 10.740 -0.4755 0.5316 -0.1075 40312TIP3 H291836 5.865 6.218 10.654 -1.4648 1.9914 -1.8378 40313TIP3 OH291837 3.276 5.553 14.297 -0.1859 0.0709 -0.2911 40313TIP3 H191838 3.344 5.613 14.325 2.4144 -2.3203 -0.9890 40313TIP3 H291839 3.255 5.502 14.376 -0.6008 0.2915 -0.2570 40314TIP3 OH291840 0.184 0.981 1.284 -0.1387 0.2929 0.3775 40314TIP3 H191841 0.158 1.037 1.210 1.2597 2.7135 1.5872 40314TIP3 H291842 0.131 0.902 1.274 -0.6675 0.9018 -2.6688 40315TIP3 OH291843 0.043 2.818 4.544 0.7261 -0.2320 0.5038 40315TIP3 H191844 0.099 2.840 4.619 1.1435 1.0125 -0.1585 40315TIP3 H291845 12.109 2.894 4.533 0.5368 -0.4886 -0.3228 40316TIP3 OH291846 8.063 1.324 9.834 0.0562 -0.4996 -0.4926 40316TIP3 H191847 7.991 1.289 9.782 1.1539 0.0630 -2.5056 40316TIP3 H291848 8.101 1.248 9.878 -1.0680 -0.9500 -0.2809 40317TIP3 OH291849 11.210 3.094 4.014 0.3425 0.0708 -0.4203 40317TIP3 H191850 11.305 3.081 4.024 0.0957 -0.7202 1.3418 40317TIP3 H291851 11.194 3.182 4.049 0.1588 -0.7460 1.7345 40318TIP3 OH291852 11.653 5.664 14.287 0.2991 -0.3038 -0.1694 40318TIP3 H191853 11.567 5.690 14.252 0.5054 0.0978 -0.3806 40318TIP3 H291854 11.674 5.731 14.351 -0.3919 -1.4000 1.2692 40319TIP3 OH291855 2.769 11.034 2.315 -0.1019 -0.5310 -0.4615 40319TIP3 H191856 2.754 11.004 2.225 1.2968 -0.0378 -0.8883 40319TIP3 H291857 2.850 10.991 2.342 -0.2528 -0.2966 0.4029 40320TIP3 OH291858 3.140 3.508 11.020 0.6403 -0.0818 0.9500 40320TIP3 H191859 3.128 3.554 10.937 0.4086 -0.7894 0.5799 40320TIP3 H291860 3.214 3.552 11.062 0.2890 0.7549 0.7103 40321TIP3 OH291861 7.457 5.095 2.728 -0.1311 -0.2590 -0.4058 40321TIP3 H191862 7.490 5.148 2.800 0.2174 -0.7337 -0.2126 40321TIP3 H291863 7.527 5.033 2.710 -1.5328 -2.4418 1.1666 40322TIP3 OH291864 9.722 1.043 1.509 0.1999 0.1954 0.5859 40322TIP3 H191865 9.655 1.111 1.503 -0.7649 -0.7226 0.7084 40322TIP3 H291866 9.673 0.961 1.512 1.3711 -0.6447 -1.3375 40323TIP3 OH291867 5.983 1.171 13.064 -0.0999 -0.4921 -0.0489 40323TIP3 H191868 5.972 1.265 13.078 2.7961 -0.3457 2.1686 40323TIP3 H291869 5.964 1.132 13.150 -0.3305 -1.8654 -0.6961 40324TIP3 OH291870 9.210 8.927 15.148 0.6242 0.0751 0.0355 40324TIP3 H191871 9.241 8.987 15.216 0.4640 -0.8487 0.9480 40324TIP3 H291872 9.146 8.978 15.098 0.7372 0.7658 0.5767 40325TIP3 OH291873 9.761 7.906 10.329 0.6635 0.1447 0.5227 40325TIP3 H191874 9.745 7.930 10.421 -0.7364 0.1949 0.2918 40325TIP3 H291875 9.681 7.861 10.303 1.8717 -1.7536 -0.0721 40326TIP3 OH291876 9.761 5.212 12.170 0.0831 -0.0143 -0.5642 40326TIP3 H191877 9.724 5.166 12.095 -0.5099 -1.0748 0.3503 40326TIP3 H291878 9.812 5.283 12.132 -0.8640 -0.0350 -1.9412 40327TIP3 OH291879 11.901 8.176 14.803 0.4708 0.1322 -0.2045 40327TIP3 H191880 11.847 8.252 14.822 0.9260 0.6147 -0.7763 40327TIP3 H291881 11.936 8.193 14.715 0.3904 -0.8482 -0.4316 40328TIP3 OH291882 5.949 4.941 1.796 0.3305 -0.2719 0.6361 40328TIP3 H191883 5.956 5.034 1.819 1.9194 -0.5766 1.5574 40328TIP3 H291884 5.910 4.900 1.873 -1.5409 -0.2270 -0.2397 40329TIP3 OH291885 0.082 2.397 12.275 0.2288 -0.0974 -0.0669 40329TIP3 H191886 0.081 2.304 12.295 0.5002 -0.2889 -0.9095 40329TIP3 H291887 0.175 2.419 12.267 0.1554 0.1578 -0.2415 40330TIP3 OH291888 9.267 7.047 4.591 0.2573 0.1800 -0.1260 40330TIP3 H191889 9.218 7.074 4.669 2.7264 -0.3104 1.7490 40330TIP3 H291890 9.328 7.119 4.575 1.5963 -0.8445 0.1253 40331TIP3 OH291891 11.139 3.858 0.341 -0.2997 -1.1147 0.1139 40331TIP3 H191892 11.105 3.771 0.319 1.7030 -2.5798 2.3435 40331TIP3 H291893 11.103 3.877 0.428 0.2937 -0.2969 0.1956 40332TIP3 OH291894 8.454 3.191 10.109 0.3055 0.0739 -0.3555 40332TIP3 H191895 8.528 3.187 10.169 0.3806 -0.2601 -0.4664 40332TIP3 H291896 8.396 3.258 10.146 0.3291 -0.1590 0.1132 40333TIP3 OH291897 9.496 6.375 10.701 -0.2225 0.0234 -0.2202 40333TIP3 H191898 9.463 6.464 10.706 0.1543 0.1681 -0.2717 40333TIP3 H291899 9.563 6.378 10.633 1.0129 0.0929 0.9631 40334TIP3 OH291900 10.604 5.543 4.445 0.3240 -0.2268 0.1129 40334TIP3 H191901 10.532 5.605 4.439 0.7335 0.4583 1.7372 40334TIP3 H291902 10.677 5.586 4.401 -0.5029 -1.4331 -2.6433 40335TIP3 OH291903 7.130 9.641 12.511 -0.5195 -0.3150 0.2168 40335TIP3 H191904 7.125 9.734 12.486 -0.2122 -0.0261 1.1953 40335TIP3 H291905 7.077 9.635 12.590 -0.4481 -0.9608 0.2133 40336TIP3 OH291906 3.934 4.317 12.799 -0.5093 0.0891 -0.0412 40336TIP3 H191907 3.918 4.231 12.760 -0.5349 -0.1838 0.5622 40336TIP3 H291908 3.992 4.300 12.873 -1.6678 0.3850 0.9692 40337TIP3 OH291909 7.031 11.606 11.268 -0.1497 0.4862 0.5848 40337TIP3 H191910 7.076 11.529 11.231 0.1694 -0.1482 2.2187 40337TIP3 H291911 6.968 11.631 11.200 0.9370 -0.1412 -0.7073 40338TIP3 OH291912 8.188 6.457 13.565 0.4412 0.1698 0.0818 40338TIP3 H191913 8.171 6.415 13.649 0.7888 2.7031 1.5270 40338TIP3 H291914 8.281 6.443 13.550 0.0358 -1.7861 -0.8107 40339TIP3 OH291915 0.162 3.291 12.018 0.6183 -0.0614 0.0025 40339TIP3 H191916 0.204 3.374 11.996 1.0947 -0.2408 0.2138 40339TIP3 H291917 0.189 3.275 12.109 -1.5462 0.8266 0.8596 40340TIP3 OH291918 4.066 2.890 4.449 0.0168 0.3921 0.2161 40340TIP3 H191919 4.056 2.809 4.498 2.3458 1.6769 3.1236 40340TIP3 H291920 3.987 2.941 4.471 0.9549 0.8985 2.7753 40341TIP3 OH291921 2.498 6.466 1.941 -0.0664 -0.1270 -0.0118 40341TIP3 H191922 2.467 6.379 1.965 1.3105 -0.9811 -1.2185 40341TIP3 H291923 2.426 6.504 1.890 -1.3585 0.1512 1.8992 40342TIP3 OH291924 4.867 5.467 2.205 -0.4751 -0.3901 -0.7868 40342TIP3 H191925 4.928 5.532 2.170 2.5125 -1.9611 1.0971 40342TIP3 H291926 4.843 5.414 2.129 0.1063 0.5739 -1.6799 40343TIP3 OH291927 6.811 2.395 12.551 -0.3544 -0.5121 -0.0516 40343TIP3 H191928 6.760 2.319 12.523 -0.8047 0.0755 -0.8836 40343TIP3 H291929 6.764 2.470 12.515 0.6318 0.1020 -0.1074 40344TIP3 OH291930 6.030 0.309 3.198 -0.3753 -0.0920 0.1728 40344TIP3 H191931 6.076 0.289 3.117 -0.3876 -1.8189 0.5600 40344TIP3 H291932 5.961 0.370 3.172 -0.6417 -0.9439 -1.1815 40345TIP3 OH291933 11.411 4.828 10.926 0.3547 0.2140 -0.0995 40345TIP3 H191934 11.482 4.775 10.891 0.3886 -0.2582 0.6521 40345TIP3 H291935 11.354 4.846 10.851 0.4647 -0.6872 -0.4100 40346TIP3 OH291936 7.800 8.972 0.364 -0.0243 -0.4790 -0.0258 40346TIP3 H191937 7.818 8.882 0.335 -1.5725 -0.8054 -0.0745 40346TIP3 H291938 7.805 9.024 0.284 -0.3923 -0.7455 -0.2283 40347TIP3 OH291939 4.605 1.054 13.228 -0.0786 -0.7650 -0.6320 40347TIP3 H191940 4.678 1.007 13.268 -0.4007 -2.0311 -1.4946 40347TIP3 H291941 4.634 1.146 13.226 0.6901 -0.9500 0.7669 40348TIP3 OH291942 10.202 8.831 5.060 0.6642 -0.3127 0.6165 40348TIP3 H191943 10.275 8.771 5.046 0.1192 -0.7776 -0.3160 40348TIP3 H291944 10.156 8.794 5.136 0.9482 -0.4604 0.7210 40349TIP3 OH291945 9.899 1.369 10.620 0.0742 -0.0505 0.2136 40349TIP3 H191946 9.817 1.404 10.586 0.9156 -0.6948 -2.8122 40349TIP3 H291947 9.963 1.438 10.604 0.9921 -1.3406 -2.1896 40350TIP3 OH291948 0.091 2.814 12.118 -0.0506 -0.4456 0.1442 40350TIP3 H191949 0.062 2.902 12.144 -0.9749 -0.7831 0.2798 40350TIP3 H291950 0.050 2.755 12.181 0.4900 -0.9928 -0.0027 40351TIP3 OH291951 10.606 1.907 2.128 -0.6263 -0.4333 -0.4480 40351TIP3 H191952 10.533 1.928 2.069 0.7349 1.4354 -1.5719 40351TIP3 H291953 10.619 1.812 2.117 -2.4089 -0.6865 -0.7206 40352TIP3 OH291954 4.329 10.150 0.487 -0.8156 0.5386 0.2095 40352TIP3 H191955 4.314 10.150 0.581 0.3845 -1.2254 0.4685 40352TIP3 H291956 4.257 10.100 0.450 -1.9268 2.2117 0.0089 40353TIP3 OH291957 10.306 10.585 10.265 0.5710 0.4864 0.1233 40353TIP3 H191958 10.253 10.630 10.199 1.0721 0.9419 0.0204 40353TIP3 H291959 10.292 10.492 10.248 0.7440 0.5964 -0.6700 40354TIP3 OH291960 8.429 11.097 3.681 -0.3160 0.2536 -0.2931 40354TIP3 H191961 8.354 11.118 3.625 0.1085 1.4657 -0.4382 40354TIP3 H291962 8.505 11.116 3.626 0.1180 -0.9279 -0.1384 40355TIP3 OH291963 11.216 9.254 0.515 -0.4840 -0.2852 -0.3409 40355TIP3 H191964 11.245 9.341 0.541 -0.2105 -0.5128 0.1306 40355TIP3 H291965 11.120 9.258 0.519 -0.4721 -0.0070 -0.3289 40356TIP3 OH291966 5.751 11.516 12.990 0.2491 0.8753 0.0445 40356TIP3 H191967 5.789 11.580 13.050 -0.5608 0.1197 1.4114 40356TIP3 H291968 5.668 11.555 12.963 0.1687 0.7869 0.1664 40357TIP3 OH291969 5.628 10.572 2.489 -0.0486 -0.2165 -0.4135 40357TIP3 H191970 5.578 10.614 2.559 -0.5150 -1.0902 -0.2091 40357TIP3 H291971 5.698 10.634 2.469 1.0797 -0.6114 1.9496 40358TIP3 OH291972 3.856 1.456 4.298 0.1201 -0.2003 -0.1285 40358TIP3 H191973 3.917 1.404 4.350 -1.4993 -1.1570 0.8731 40358TIP3 H291974 3.908 1.486 4.223 1.9455 -0.5266 0.9527 40359TIP3 OH291975 11.035 5.436 14.478 -0.0878 0.4529 -0.0598 40359TIP3 H191976 10.987 5.453 14.397 0.5408 0.7078 -0.3851 40359TIP3 H291977 10.981 5.373 14.525 -0.0414 -0.3874 -1.0783 40360TIP3 OH291978 10.109 5.682 14.331 0.2019 -0.4922 -0.5035 40360TIP3 H191979 10.091 5.644 14.418 -0.9331 1.7015 0.3084 40360TIP3 H291980 10.195 5.724 14.341 -0.4012 0.6792 -0.0621 40361TIP3 OH291981 7.859 10.422 3.927 0.3985 -0.0715 -0.3350 40361TIP3 H191982 7.792 10.357 3.947 -0.3068 0.5975 -0.4881 40361TIP3 H291983 7.813 10.490 3.878 0.8797 1.0644 0.7240 40362TIP3 OH291984 1.144 6.094 1.835 0.1631 -0.4029 0.0418 40362TIP3 H191985 1.098 6.025 1.786 -1.2156 0.1621 0.5007 40362TIP3 H291986 1.232 6.094 1.799 -0.3741 -1.0783 -1.3383 40363TIP3 OH291987 8.160 8.229 10.496 -0.1524 -0.0192 -0.3450 40363TIP3 H191988 8.236 8.280 10.525 -0.2751 -0.3224 0.5365 40363TIP3 H291989 8.180 8.139 10.520 0.4332 -0.5754 -2.6623 40364TIP3 OH291990 3.723 4.838 15.395 -0.6062 0.2984 -0.4836 40364TIP3 H191991 3.687 4.761 15.440 0.0708 0.2768 0.0362 40364TIP3 H291992 3.669 4.911 15.427 -0.3012 0.2442 0.1858 40365TIP3 OH291993 2.917 8.068 0.253 0.5489 0.1261 0.3160 40365TIP3 H191994 2.988 8.107 0.304 1.1785 1.6433 -1.6012 40365TIP3 H291995 2.954 8.053 0.167 -0.4419 -2.4973 0.2489 40366TIP3 OH291996 9.449 0.912 3.726 -0.2255 0.7218 -0.8344 40366TIP3 H191997 9.433 0.965 3.804 -0.6821 0.3058 -0.6416 40366TIP3 H291998 9.522 0.856 3.750 -1.1725 -0.2988 -0.2456 40367TIP3 OH291999 2.746 10.645 15.423 -0.2902 0.3068 0.1777 40367TIP3 H192000 2.772 10.564 0.005 0.8693 1.0248 0.8926 40367TIP3 H292001 2.692 10.691 0.027 -2.4942 -0.6479 -0.8733 40368TIP3 OH292002 7.785 6.354 1.615 0.0959 0.0519 0.1465 40368TIP3 H192003 7.777 6.396 1.530 -0.0175 1.4694 0.8371 40368TIP3 H292004 7.738 6.271 1.606 1.0796 -0.3692 -1.5005 40369TIP3 OH292005 11.267 3.320 2.769 -0.3291 0.0801 0.7529 40369TIP3 H192006 11.171 3.319 2.769 -0.3327 -0.3462 -0.2752 40369TIP3 H292007 11.290 3.376 2.843 -1.3873 1.1634 0.2973 40370TIP3 OH292008 5.408 1.035 13.294 0.0613 -0.1572 -0.6909 40370TIP3 H192009 5.345 0.963 13.301 0.8941 -1.0097 -1.6616 40370TIP3 H292010 5.410 1.074 13.381 -1.0642 -0.7451 -0.3859 40371TIP3 OH292011 10.666 4.377 11.993 0.7794 -0.0363 -0.0816 40371TIP3 H192012 10.619 4.338 12.066 0.6708 -0.5821 -0.4388 40371TIP3 H292013 10.603 4.436 11.952 0.7026 -0.0630 -0.0007 40372TIP3 OH292014 4.463 12.044 5.033 0.6655 0.2345 -0.3300 40372TIP3 H192015 4.525 12.003 5.094 -2.4880 -3.7188 0.6583 40372TIP3 H292016 4.398 12.085 5.089 -0.2496 -0.0949 -1.1222 40373TIP3 OH292017 1.010 3.266 15.241 -0.1387 0.0917 0.1269 40373TIP3 H192018 0.946 3.325 15.282 -3.5691 -0.8104 -3.2865 40373TIP3 H292019 1.064 3.323 15.187 2.0809 0.8489 2.9245 40374TIP3 OH292020 7.038 1.601 0.436 -0.1126 0.5018 0.3820 40374TIP3 H192021 6.993 1.640 0.361 -1.9991 -0.2188 1.0667 40374TIP3 H292022 7.095 1.534 0.398 -0.9520 0.2278 -0.4220 40375TIP3 OH292023 8.915 8.282 2.509 0.4881 -0.2149 0.4431 40375TIP3 H192024 8.868 8.245 2.434 0.7703 0.7186 -0.2163 40375TIP3 H292025 8.862 8.357 2.536 1.4172 0.6676 -0.1175 40376TIP3 OH292026 10.555 11.005 0.347 -0.6784 0.8567 -0.2680 40376TIP3 H192027 10.584 10.919 0.379 -0.8876 1.0951 0.5751 40376TIP3 H292028 10.514 10.985 0.263 -2.8799 -0.2460 0.9626 40377TIP3 OH292029 7.621 9.341 0.197 0.3117 0.1867 -0.0698 40377TIP3 H192030 7.529 9.326 0.176 -0.1837 0.7647 1.5221 40377TIP3 H292031 7.668 9.274 0.147 -1.1603 -1.5162 0.6959 40378TIP3 OH292032 0.226 4.422 1.370 -0.3512 0.3346 -0.4287 40378TIP3 H192033 0.152 4.377 1.411 0.7401 0.6350 2.0707 40378TIP3 H292034 0.187 4.498 1.327 -1.6378 -0.2238 -0.2891 40379TIP3 OH292035 3.219 11.887 4.280 0.4963 -0.6158 0.4353 40379TIP3 H192036 3.278 11.962 4.284 0.1441 -0.3687 1.4866 40379TIP3 H292037 3.195 11.879 4.188 1.5122 -0.2174 0.1204 40380TIP3 OH292038 10.951 2.478 11.357 0.5671 -0.3806 -0.5146 40380TIP3 H192039 10.966 2.462 11.450 0.9887 0.8967 -0.3420 40380TIP3 H292040 10.885 2.414 11.332 0.8349 -1.0927 0.5360 40381TIP3 OH292041 10.215 5.264 14.457 0.5207 -0.2070 0.3729 40381TIP3 H192042 10.252 5.292 14.541 -0.5338 -2.7572 1.8151 40381TIP3 H292043 10.121 5.264 14.472 0.3277 -0.8998 -0.7432 40382TIP3 OH292044 6.672 5.048 5.132 -0.0033 0.6636 0.5448 40382TIP3 H192045 6.653 5.103 5.055 -0.8255 0.2057 0.4036 40382TIP3 H292046 6.663 4.959 5.100 -1.6069 0.4623 1.4500 40383TIP3 OH292047 7.375 9.976 1.749 -0.1205 0.0991 -0.5754 40383TIP3 H192048 7.289 9.937 1.762 0.6234 -1.4949 -0.2355 40383TIP3 H292049 7.382 9.988 1.654 0.6199 -3.1345 -1.0491 40384TIP3 OH292050 0.322 9.454 10.398 0.2937 -0.1879 -0.5368 40384TIP3 H192051 0.237 9.432 10.435 1.9727 -1.6942 2.9709 40384TIP3 H292052 0.306 9.531 10.344 -2.9415 0.9340 1.6959 40385TIP3 OH292053 8.659 4.700 1.180 0.1515 0.2220 0.0192 40385TIP3 H192054 8.750 4.710 1.208 0.7464 0.0827 -1.7348 40385TIP3 H292055 8.623 4.788 1.185 0.7150 0.4799 -0.2756 40386TIP3 OH292056 6.057 2.312 15.115 1.2512 0.5667 0.1036 40386TIP3 H192057 6.059 2.219 15.094 2.1608 0.2715 1.3697 40386TIP3 H292058 6.008 2.317 15.198 1.5798 1.1678 0.2664 40387TIP3 OH292059 0.180 3.595 11.720 -0.0545 0.0656 0.0362 40387TIP3 H192060 0.274 3.590 11.703 0.1266 0.2526 0.9191 40387TIP3 H292061 0.143 3.636 11.641 0.2673 -2.1266 -1.3211 40388TIP3 OH292062 6.826 6.329 12.369 -0.0520 0.3294 0.1360 40388TIP3 H192063 6.813 6.238 12.397 0.4281 -0.1856 -1.2555 40388TIP3 H292064 6.899 6.325 12.308 1.9618 2.0986 2.2809 40389TIP3 OH292065 0.857 4.724 14.876 -1.0916 0.4622 -0.2579 40389TIP3 H192066 0.834 4.632 14.892 -2.3526 0.9416 0.8606 40389TIP3 H292067 0.840 4.767 14.960 -0.3763 1.7038 -0.7323 40390TIP3 OH292068 7.518 10.220 13.685 -0.1251 -0.4268 0.0589 40390TIP3 H192069 7.529 10.269 13.767 -1.5329 0.2833 -0.1441 40390TIP3 H292070 7.576 10.145 13.694 1.7586 1.0137 0.5855 40391TIP3 OH292071 2.425 0.801 12.447 -0.2547 -0.8112 -0.1197 40391TIP3 H192072 2.450 0.888 12.476 0.4176 -1.1150 0.2468 40391TIP3 H292073 2.329 0.803 12.442 -0.1766 0.3895 -1.5765 40392TIP3 OH292074 11.445 1.564 3.671 -0.4297 -0.4217 -0.1585 40392TIP3 H192075 11.516 1.623 3.646 -0.4563 0.4611 1.6639 40392TIP3 H292076 11.475 1.525 3.754 -2.2617 0.3647 0.9279 40393TIP3 OH292077 5.436 1.501 12.719 -0.4826 -0.5987 0.2409 40393TIP3 H192078 5.394 1.569 12.667 2.2107 -0.0808 -1.4639 40393TIP3 H292079 5.436 1.424 12.663 1.0309 -0.4934 0.0480 40394TIP3 OH292080 6.450 2.932 2.255 0.5399 0.2246 0.4677 40394TIP3 H192081 6.498 2.933 2.338 1.0979 -0.8028 0.1786 40394TIP3 H292082 6.446 2.839 2.231 0.3489 0.5005 -0.6231 40395TIP3 OH292083 7.267 4.108 14.283 -0.5947 0.0672 -0.2643 40395TIP3 H192084 7.278 4.200 14.259 -1.5410 -0.1105 -1.4858 40395TIP3 H292085 7.275 4.061 14.200 0.0835 -0.9815 0.3766 40396TIP3 OH292086 3.098 5.555 13.988 -0.2199 -0.4083 -0.2392 40396TIP3 H192087 3.130 5.577 13.901 -0.5925 1.1330 -0.0217 40396TIP3 H292088 3.145 5.476 14.012 0.9143 -0.0718 -1.2717 40397TIP3 OH292089 5.856 3.925 3.985 -0.2132 0.2401 -0.3616 40397TIP3 H192090 5.802 3.996 4.020 -0.0776 0.2808 -0.2352 40397TIP3 H292091 5.795 3.851 3.975 0.0920 -0.3329 1.6371 40398TIP3 OH292092 11.989 4.399 4.675 -0.2200 -0.4964 0.9734 40398TIP3 H192093 11.979 4.437 4.588 -0.2062 1.1686 1.6580 40398TIP3 H292094 12.084 4.388 4.686 -0.1039 0.7446 1.3430 40399TIP3 OH292095 9.610 4.866 3.063 0.0491 -0.3989 0.2909 40399TIP3 H192096 9.612 4.818 3.146 0.3490 2.6208 2.1702 40399TIP3 H292097 9.696 4.908 3.058 -0.8116 1.3564 -0.3131 40400TIP3 OH292098 9.726 7.418 14.626 -0.1108 -0.6567 -0.2480 40400TIP3 H192099 9.808 7.370 14.618 0.7231 0.6455 0.0679 40400TIP3 H292100 9.693 7.395 14.712 0.1334 -0.8736 -0.2112 40401TIP3 OH292101 0.541 2.156 13.680 0.5808 -0.8719 -0.2173 40401TIP3 H192102 0.588 2.217 13.737 0.3105 -1.2521 0.4238 40401TIP3 H292103 0.494 2.098 13.741 -0.3480 -0.7879 -0.8269 40402TIP3 OH292104 7.570 4.634 12.422 -0.3284 -0.4566 0.5163 40402TIP3 H192105 7.528 4.675 12.497 0.8523 1.4368 0.2018 40402TIP3 H292106 7.663 4.657 12.430 0.3991 -3.0122 0.2353 40403TIP3 OH292107 8.833 2.722 14.087 0.2502 -0.2458 0.4813 40403TIP3 H192108 8.829 2.672 14.006 1.5024 -0.2536 0.4075 40403TIP3 H292109 8.807 2.810 14.062 -1.3554 -0.6740 0.4923 40404TIP3 OH292110 6.284 8.741 10.223 0.9191 -0.4050 -0.2781 40404TIP3 H192111 6.201 8.705 10.253 0.4968 -0.2238 -1.1792 40404TIP3 H292112 6.337 8.665 10.198 0.1767 -0.4583 -1.8080 40405TIP3 OH292113 6.527 7.588 13.956 0.6570 0.0569 0.3658 40405TIP3 H192114 6.474 7.628 14.025 -0.5067 -2.4889 1.0817 40405TIP3 H292115 6.560 7.507 13.996 0.5097 -1.1550 -1.8326 40406TIP3 OH292116 0.930 12.015 13.965 -0.4789 -0.0572 -0.0458 40406TIP3 H192117 0.922 11.970 14.049 0.2826 -1.5579 -0.7409 40406TIP3 H292118 1.023 12.035 13.958 -0.5138 -0.0810 -0.5895 40407TIP3 OH292119 2.140 1.971 13.214 -0.2210 0.2373 0.2413 40407TIP3 H192120 2.213 2.026 13.184 0.3828 -0.0350 1.1508 40407TIP3 H292121 2.085 1.959 13.136 1.4590 -0.7472 -0.8700 40408TIP3 OH292122 1.354 9.616 3.815 0.3150 -0.1655 0.4612 40408TIP3 H192123 1.351 9.609 3.910 1.1956 -0.4562 0.4704 40408TIP3 H292124 1.341 9.527 3.783 -4.3481 0.3917 0.1439 40409TIP3 OH292125 2.011 8.386 0.431 -0.0440 0.1610 -0.1131 40409TIP3 H192126 1.923 8.350 0.440 -1.2608 3.0275 0.5342 40409TIP3 H292127 2.002 8.479 0.453 2.9122 0.8514 -1.2546 40410TIP3 OH292128 4.229 7.795 12.191 -0.0553 0.3709 0.2238 40410TIP3 H192129 4.267 7.786 12.278 -1.0497 -1.0450 0.5392 40410TIP3 H292130 4.153 7.738 12.192 0.0341 0.1591 -1.6505 40411TIP3 OH292131 5.745 3.125 2.234 -0.1372 -0.0315 -0.1412 40411TIP3 H192132 5.801 3.072 2.177 0.6789 0.1322 0.4901 40411TIP3 H292133 5.797 3.203 2.253 0.1103 -0.6066 1.7730 40412TIP3 OH292134 7.617 10.537 3.777 -0.1466 0.6110 -0.0753 40412TIP3 H192135 7.646 10.519 3.688 0.7821 -0.4367 0.4086 40412TIP3 H292136 7.533 10.491 3.786 1.0235 -1.5849 0.3754 40413TIP3 OH292137 1.931 11.928 3.705 -0.1344 0.1234 0.4516 40413TIP3 H192138 1.940 11.836 3.730 1.6156 0.0056 -0.4688 40413TIP3 H292139 1.848 11.956 3.745 0.6288 -1.0793 3.1147 40414TIP3 OH292140 5.091 3.783 12.273 0.8647 0.6328 -0.2796 40414TIP3 H192141 5.168 3.728 12.254 1.6111 1.1758 1.0272 40414TIP3 H292142 5.124 3.872 12.269 0.4702 0.8496 0.9076 40415TIP3 OH292143 2.641 9.563 12.569 -0.0860 0.1592 -0.4598 40415TIP3 H192144 2.589 9.536 12.494 1.1955 -0.2206 -1.2588 40415TIP3 H292145 2.615 9.504 12.640 -0.4774 -0.2510 -0.9392 40416TIP3 OH292146 3.071 9.892 5.075 -0.1776 0.1978 0.1524 40416TIP3 H192147 3.092 9.875 4.983 0.5164 -2.1173 0.6910 40416TIP3 H292148 2.988 9.846 5.089 -0.7891 1.3572 0.4652 40417TIP3 OH292149 7.534 2.869 0.193 0.2076 0.1780 0.1260 40417TIP3 H192150 7.469 2.805 0.222 -0.2314 -0.3478 -1.8641 40417TIP3 H292151 7.616 2.842 0.236 -0.2779 -0.8807 0.4054 40418TIP3 OH292152 2.790 10.280 12.249 0.5133 0.1266 -0.5588 40418TIP3 H192153 2.724 10.253 12.312 0.5314 1.2517 -0.0298 40418TIP3 H292154 2.869 10.234 12.275 0.3134 -0.0548 -0.2705 40419TIP3 OH292155 0.952 5.905 1.585 0.0399 0.1517 -0.9018 40419TIP3 H192156 0.912 5.834 1.636 -0.4563 0.4495 -0.8658 40419TIP3 H292157 0.882 5.970 1.577 -0.1011 -0.1692 -2.5233 40420TIP3 OH292158 2.479 3.983 11.119 -0.0042 -0.5121 -0.2219 40420TIP3 H192159 2.563 4.028 11.105 0.2172 -0.6851 0.4903 40420TIP3 H292160 2.504 3.891 11.132 -0.4062 -0.7647 -1.1203 40421TIP3 OH292161 0.641 7.758 5.794 0.1400 0.4021 -0.2104 40421TIP3 H192162 0.733 7.765 5.768 0.1460 -0.4075 -0.4471 40421TIP3 H292163 0.606 7.846 5.782 0.5407 0.4097 -1.4418 40422TIP3 OH292164 10.979 10.937 15.402 1.0841 -0.3470 -0.0467 40422TIP3 H192165 11.011 10.964 15.317 2.7133 -0.2741 0.5590 40422TIP3 H292166 10.930 11.013 15.435 2.2762 0.4410 -0.0250 40423TIP3 OH292167 3.227 2.461 0.501 0.0860 -0.1396 0.1094 40423TIP3 H192168 3.258 2.488 0.587 1.9304 -0.8945 -0.2793 40423TIP3 H292169 3.306 2.454 0.448 -0.6675 -2.7071 -0.7932 40424TIP3 OH292170 0.086 1.131 1.911 -0.2925 0.0256 -0.1019 40424TIP3 H192171 0.118 1.111 1.823 0.8847 -0.8470 0.4955 40424TIP3 H292172 0.162 1.168 1.956 -1.1900 1.5701 0.2209 40425TIP3 OH292173 9.648 1.040 4.336 1.1345 -0.2375 -0.7913 40425TIP3 H192174 9.717 1.060 4.400 -0.1060 -0.2849 0.6073 40425TIP3 H292175 9.630 0.947 4.348 -1.1369 0.3349 0.9478 40426TIP3 OH292176 10.174 1.987 3.000 0.3387 0.1457 -0.4333 40426TIP3 H192177 10.224 1.992 2.918 -0.1112 -1.9838 -0.8884 40426TIP3 H292178 10.180 1.895 3.027 -1.6632 0.2491 0.5584 40427TIP3 OH292179 0.992 11.123 0.764 -0.1700 0.2195 0.2730 40427TIP3 H192180 0.899 11.141 0.758 -0.1945 -0.4755 -2.4151 40427TIP3 H292181 1.034 11.209 0.761 -0.6682 0.4379 -0.9501 40428TIP3 OH292182 0.404 1.187 11.038 -0.3664 -0.6146 -0.9703 40428TIP3 H192183 0.390 1.094 11.020 0.3223 -1.3141 1.7555 40428TIP3 H292184 0.481 1.190 11.094 -0.9212 1.5218 -0.2071 40429TIP3 OH292185 5.136 0.683 12.438 -0.1981 0.2547 -0.8782 40429TIP3 H192186 5.053 0.683 12.485 -0.3806 -2.2125 -1.0765 40429TIP3 H292187 5.122 0.624 12.365 1.5218 0.3684 -1.3412 40430TIP3 OH292188 11.676 11.171 5.117 0.1345 0.3697 0.1005 40430TIP3 H192189 11.626 11.204 5.192 -1.1975 -1.2085 -0.0190 40430TIP3 H292190 11.768 11.182 5.142 -0.2453 2.1917 0.8720 40431TIP3 OH292191 10.821 8.798 13.409 -0.7224 -0.4817 0.2558 40431TIP3 H192192 10.883 8.739 13.365 3.1511 0.8453 3.2770 40431TIP3 H292193 10.815 8.873 13.350 -0.5276 -1.2212 -0.7319 40432TIP3 OH292194 7.758 4.831 15.254 0.0557 0.1078 0.0073 40432TIP3 H192195 7.670 4.868 15.255 -0.0229 -0.0774 0.0882 40432TIP3 H292196 7.754 4.758 15.316 -0.1971 -0.9517 -1.1982 40433TIP3 OH292197 5.493 5.625 13.626 0.4076 -0.2936 0.5194 40433TIP3 H192198 5.519 5.537 13.599 2.5592 0.4105 0.0936 40433TIP3 H292199 5.575 5.666 13.654 -0.4610 1.7373 0.2139 40434TIP3 OH292200 2.867 2.535 5.285 -0.5817 0.0201 0.1452 40434TIP3 H192201 2.795 2.474 5.301 0.3297 -1.2054 -0.3252 40434TIP3 H292202 2.840 2.615 5.329 -0.8056 -1.4052 2.8055 40435TIP3 OH292203 7.924 7.875 11.724 0.3554 -0.3561 -0.0161 40435TIP3 H192204 7.839 7.906 11.693 0.3040 0.7798 1.1556 40435TIP3 H292205 7.971 7.850 11.645 0.1064 2.0974 -1.0354 40436TIP3 OH292206 10.333 11.942 1.233 -0.3876 0.1767 0.5155 40436TIP3 H192207 10.268 11.880 1.265 -0.2517 0.2007 0.8368 40436TIP3 H292208 10.416 11.908 1.263 -0.3708 0.8855 1.2992 40437TIP3 OH292209 9.748 1.688 3.573 -0.2558 0.4335 0.5449 40437TIP3 H192210 9.802 1.620 3.613 0.0497 0.4778 0.2103 40437TIP3 H292211 9.659 1.668 3.603 -0.2264 -0.3519 0.1467 40438TIP3 OH292212 3.472 8.941 10.417 -0.1315 0.2076 0.0242 40438TIP3 H192213 3.464 8.849 10.441 -0.7819 0.4732 0.8954 40438TIP3 H292214 3.563 8.963 10.436 0.5070 -0.6837 -1.8375 40439TIP3 OH292215 9.974 6.755 11.794 0.0715 -0.5784 0.9270 40439TIP3 H192216 9.980 6.671 11.749 -1.6600 -0.3731 0.2308 40439TIP3 H292217 9.891 6.751 11.841 -0.6412 1.1562 -0.0897 40440TIP3 OH292218 1.950 5.022 13.745 0.1221 -0.0626 0.1609 40440TIP3 H192219 2.002 5.006 13.666 1.3816 1.4118 0.6372 40440TIP3 H292220 1.910 5.108 13.730 -0.1268 -0.0494 0.8753 40441TIP3 OH292221 6.064 5.039 4.805 -0.3945 -0.3306 0.3639 40441TIP3 H192222 6.049 5.134 4.812 -0.6791 -0.3975 0.7040 40441TIP3 H292223 5.986 5.000 4.846 -0.9051 -0.7316 -0.9634 40442TIP3 OH292224 4.450 4.135 2.839 -0.4278 -0.0118 -0.2773 40442TIP3 H192225 4.523 4.164 2.783 0.9717 -1.3412 0.7692 40442TIP3 H292226 4.401 4.073 2.785 -0.3581 0.3475 -0.7552 40443TIP3 OH292227 1.363 3.021 12.138 -0.1165 0.3355 -0.0092 40443TIP3 H192228 1.270 3.035 12.160 -0.3658 -1.5416 0.3208 40443TIP3 H292229 1.411 3.063 12.210 -0.7770 -0.2562 0.8042 40444TIP3 OH292230 3.065 3.893 11.381 0.8921 -0.2621 -0.2148 40444TIP3 H192231 2.972 3.869 11.375 0.7579 -0.0868 1.0065 40444TIP3 H292232 3.097 3.846 11.457 1.9542 -0.7340 -0.9289 40445TIP3 OH292233 7.364 2.377 5.104 -0.0730 0.6128 0.1428 40445TIP3 H192234 7.438 2.359 5.046 1.2593 1.0383 1.6266 40445TIP3 H292235 7.297 2.313 5.079 1.1262 -0.3754 -0.6681 40446TIP3 OH292236 5.582 4.555 13.849 0.1392 0.3176 0.3116 40446TIP3 H192237 5.585 4.500 13.927 0.3823 -0.3839 -0.1773 40446TIP3 H292238 5.671 4.588 13.839 -0.2345 1.6461 1.1779 40447TIP3 OH292239 6.919 7.151 12.380 0.4744 0.3166 -0.4762 40447TIP3 H192240 6.892 7.209 12.452 1.7409 1.1780 -0.6497 40447TIP3 H292241 6.964 7.209 12.319 1.2844 -0.7588 -0.9318 40448TIP3 OH292242 6.744 7.553 14.579 -0.3169 0.2143 0.3085 40448TIP3 H192243 6.783 7.628 14.533 -2.9658 0.6835 -1.3646 40448TIP3 H292244 6.737 7.582 14.670 0.3173 1.2942 0.0446 40449TIP3 OH292245 5.173 1.667 14.293 -0.1629 0.2223 -0.0706 40449TIP3 H192246 5.179 1.675 14.388 0.6222 0.4653 -0.1329 40449TIP3 H292247 5.257 1.628 14.267 -0.9107 -1.1567 -0.5267 40450TIP3 OH292248 2.147 3.911 3.605 0.5978 0.0420 -0.5302 40450TIP3 H192249 2.158 4.003 3.580 1.0270 0.1754 0.0998 40450TIP3 H292250 2.219 3.895 3.666 -0.6046 -0.1661 0.8713 40451TIP3 OH292251 0.750 10.308 11.059 -0.3126 0.3482 0.1441 40451TIP3 H192252 0.787 10.298 10.971 -0.0347 3.0562 -0.1415 40451TIP3 H292253 0.659 10.332 11.044 0.1200 2.3806 0.4597 40452TIP3 OH292254 11.245 5.476 4.521 0.2753 0.5503 -0.1332 40452TIP3 H192255 11.168 5.483 4.577 0.0518 -0.3722 -0.3139 40452TIP3 H292256 11.242 5.554 4.465 -1.7830 -0.5566 -1.6880 40453TIP3 OH292257 6.741 10.394 1.842 -0.1695 -0.0682 -0.2554 40453TIP3 H192258 6.678 10.465 1.830 0.9558 1.0188 0.1496 40453TIP3 H292259 6.822 10.437 1.867 1.1687 -1.2954 -2.1842 40454TIP3 OH292260 0.036 3.284 9.237 -0.1931 0.1087 0.4028 40454TIP3 H192261 0.035 3.342 9.313 0.5530 1.8408 -0.8380 40454TIP3 H292262 0.049 3.342 9.162 -2.2805 -1.3638 -1.2474 40455TIP3 OH292263 8.087 6.017 1.597 0.7187 -0.1460 0.0513 40455TIP3 H192264 8.124 5.931 1.618 0.5021 -0.1291 0.5222 40455TIP3 H292265 8.152 6.080 1.629 1.3032 -0.1329 -1.1081 40456TIP3 OH292266 4.786 11.041 2.701 -0.4140 0.2090 0.5130 40456TIP3 H192267 4.691 11.043 2.696 -0.3481 0.9557 -1.3141 40456TIP3 H292268 4.809 10.949 2.688 -0.8898 -0.2881 2.7310 40457TIP3 OH292269 11.526 11.413 3.739 0.3888 -0.3536 0.0688 40457TIP3 H192270 11.456 11.470 3.707 0.6949 0.8237 1.3445 40457TIP3 H292271 11.600 11.431 3.682 -0.3558 -1.7642 -1.4234 40458TIP3 OH292272 4.566 9.380 12.888 0.1692 -0.2490 -0.1491 40458TIP3 H192273 4.516 9.367 12.807 -1.4113 0.7980 0.6117 40458TIP3 H292274 4.613 9.463 12.874 -2.3420 1.4772 1.0030 40459TIP3 OH292275 11.068 11.304 4.080 0.3717 0.1914 0.2281 40459TIP3 H192276 11.001 11.239 4.101 -0.2308 1.1666 1.4731 40459TIP3 H292277 11.091 11.342 4.165 2.1528 0.2298 -0.2444 40460TIP3 OH292278 7.746 4.070 2.010 -0.0333 0.1570 -0.4270 40460TIP3 H192279 7.789 4.125 1.945 1.4684 1.0887 1.2547 40460TIP3 H292280 7.679 4.023 1.961 1.7019 -0.0133 -2.8622 40461TIP3 OH292281 9.949 2.787 3.625 -0.6729 0.4267 0.2924 40461TIP3 H192282 9.883 2.733 3.668 -1.2318 1.1827 0.4092 40461TIP3 H292283 9.936 2.772 3.532 1.3535 -2.1843 0.3147 40462TIP3 OH292284 1.590 4.300 3.953 0.2828 -0.2061 -0.1209 40462TIP3 H192285 1.566 4.207 3.961 0.6694 -0.1231 3.0030 40462TIP3 H292286 1.633 4.305 3.868 -1.2073 -2.5185 -1.1429 40463TIP3 OH292287 11.552 10.050 2.443 0.5435 0.2362 -0.4832 40463TIP3 H192288 11.637 10.034 2.484 0.9828 0.4686 -1.2958 40463TIP3 H292289 11.523 10.133 2.480 -0.4287 -0.9281 1.5746 40464TIP3 OH292290 0.296 12.093 14.130 0.1816 -0.6408 -0.7151 40464TIP3 H192291 0.205 12.086 14.158 0.3537 -0.9671 -0.2238 40464TIP3 H292292 0.292 12.102 14.035 -0.3841 -0.1859 -0.6486 40465TIP3 OH292293 3.355 0.148 0.610 0.3506 -0.1645 0.3826 40465TIP3 H192294 3.338 0.058 0.583 -0.3310 0.2601 -0.6815 40465TIP3 H292295 3.438 0.170 0.567 -0.4627 0.3323 -1.0022 40466TIP3 OH292296 0.770 8.378 14.655 0.1703 0.0756 -0.1131 40466TIP3 H192297 0.799 8.290 14.630 -1.3050 -0.1192 -1.2762 40466TIP3 H292298 0.794 8.433 14.580 -0.5088 0.3112 -0.1607 40467TIP3 OH292299 7.534 10.610 12.863 0.2285 0.3976 1.1794 40467TIP3 H192300 7.458 10.599 12.806 -0.8378 0.5292 2.5251 40467TIP3 H292301 7.570 10.522 12.873 -0.3429 0.1788 1.3280 40468TIP3 OH292302 1.838 6.544 0.004 -0.1505 0.2322 -0.1871 40468TIP3 H192303 1.920 6.592 15.458 0.5727 -1.0249 -0.6049 40468TIP3 H292304 1.863 6.452 0.002 -1.2535 -0.2828 3.1152 40469TIP3 OH292305 10.317 3.383 1.087 -0.3374 0.4050 0.5731 40469TIP3 H192306 10.262 3.314 1.123 -2.0323 1.6418 0.4792 40469TIP3 H292307 10.405 3.364 1.120 -0.8961 -1.3656 1.1201 40470TIP3 OH292308 2.424 8.501 0.130 0.0778 -0.2851 -0.5663 40470TIP3 H192309 2.465 8.583 0.155 1.4788 -1.0940 -0.1222 40470TIP3 H292310 2.385 8.518 0.044 -1.8686 1.5494 0.5784 40471TIP3 OH292311 6.800 1.886 8.940 -0.7885 -0.2198 0.1936 40471TIP3 H192312 6.794 1.945 8.865 -1.5890 -2.6311 -1.7816 40471TIP3 H292313 6.894 1.879 8.957 -0.5437 -0.0684 -0.9916 40472TIP3 OH292314 6.472 7.763 3.279 0.4362 0.3990 -0.2141 40472TIP3 H192315 6.378 7.774 3.288 0.3479 1.0572 -1.5515 40472TIP3 H292316 6.489 7.672 3.302 -1.0318 -0.7097 -3.0533 40473TIP3 OH292317 4.597 4.484 2.689 0.1158 -0.1198 -0.0426 40473TIP3 H192318 4.527 4.486 2.754 -1.5850 -0.4265 -1.7776 40473TIP3 H292319 4.668 4.535 2.729 -0.7800 -0.4379 2.0833 40474TIP3 OH292320 4.138 1.910 0.377 0.2993 0.3061 -0.2890 40474TIP3 H192321 4.204 1.851 0.341 0.8611 0.2122 0.8480 40474TIP3 H292322 4.060 1.893 0.325 0.8783 -0.3288 -0.9789 40475TIP3 OH292323 1.033 10.145 1.323 0.6361 0.3957 -0.0800 40475TIP3 H192324 0.967 10.089 1.283 0.2747 -0.1192 1.1941 40475TIP3 H292325 0.993 10.176 1.404 1.9304 0.0947 0.7038 40476TIP3 OH292326 7.052 0.346 3.048 0.5693 -0.5360 -0.1831 40476TIP3 H192327 7.062 0.441 3.055 0.8378 -0.6306 0.9541 40476TIP3 H292328 6.961 0.333 3.020 0.8413 0.0694 -1.4181 40477TIP3 OH292329 4.456 4.130 13.763 0.7056 0.2801 0.3334 40477TIP3 H192330 4.428 4.094 13.678 -2.8136 0.2232 1.3712 40477TIP3 H292331 4.478 4.221 13.744 -0.6888 0.4600 -0.5934 40478TIP3 OH292332 6.352 10.777 3.667 -0.1800 -0.0171 0.8463 40478TIP3 H192333 6.339 10.684 3.684 -0.9840 0.1617 1.2643 40478TIP3 H292334 6.357 10.784 3.572 1.1780 -0.6390 0.8531 40479TIP3 OH292335 3.554 1.295 2.371 -0.4881 -0.2362 -0.0388 40479TIP3 H192336 3.535 1.292 2.277 -2.1608 0.9567 0.2249 40479TIP3 H292337 3.649 1.280 2.376 -0.4564 -0.9552 -1.8486 40480TIP3 OH292338 8.535 10.341 12.651 0.2897 -0.3522 -0.4845 40480TIP3 H192339 8.452 10.386 12.636 1.1346 1.2674 -0.5059 40480TIP3 H292340 8.512 10.249 12.655 -1.6037 0.1034 0.1200 40481TIP3 OH292341 4.892 10.530 15.367 -0.4192 0.3233 0.4352 40481TIP3 H192342 4.903 10.436 15.353 -1.1161 0.3796 -0.6140 40481TIP3 H292343 4.825 10.537 15.434 -1.2525 0.0624 -0.3489 40482TIP3 OH292344 0.414 11.166 12.978 -0.6005 -0.2877 0.2486 40482TIP3 H192345 0.396 11.192 12.888 1.0094 -0.8424 -0.2773 40482TIP3 H292346 0.500 11.125 12.974 -0.9962 -1.3752 1.8487 40483TIP3 OH292347 3.231 11.298 5.100 -0.0079 -0.5670 0.2442 40483TIP3 H192348 3.139 11.321 5.109 -0.1655 -0.8215 -0.6247 40483TIP3 H292349 3.251 11.312 5.007 0.7760 -0.7045 0.3776 40484TIP3 OH292350 9.032 11.280 11.930 0.4427 -0.3169 0.0001 40484TIP3 H192351 9.071 11.301 11.845 -1.2348 1.4040 -0.4027 40484TIP3 H292352 9.104 11.289 11.992 1.3751 -0.2246 -1.0462 40485TIP3 OH292353 11.066 0.710 2.317 -0.4975 0.2444 0.0904 40485TIP3 H192354 11.082 0.617 2.297 -0.4568 0.2929 -0.1056 40485TIP3 H292355 11.037 0.710 2.408 -2.1736 -0.1476 -0.4064 40486TIP3 OH292356 0.589 6.840 15.051 -0.2494 0.7862 -0.2504 40486TIP3 H192357 0.605 6.923 15.094 0.7557 0.4238 0.1151 40486TIP3 H292358 0.621 6.774 15.113 -0.2756 0.1766 -0.8677 40487TIP3 OH292359 8.490 3.028 0.145 0.5607 0.2795 -0.1653 40487TIP3 H192360 8.423 3.081 0.102 -1.8032 -0.8455 1.8635 40487TIP3 H292361 8.464 3.025 0.237 1.6932 -2.6916 0.1984 40488TIP3 OH292362 1.037 1.063 13.542 0.2403 -0.0812 0.2144 40488TIP3 H192363 1.077 1.051 13.629 0.7666 -0.3653 -0.0633 40488TIP3 H292364 1.051 1.156 13.522 -0.5991 0.1804 0.7765 40489TIP3 OH292365 10.740 5.928 3.312 0.1420 -0.2776 0.4459 40489TIP3 H192366 10.726 5.833 3.311 0.1034 -0.2890 -1.4480 40489TIP3 H292367 10.724 5.953 3.403 1.2211 -2.2248 1.2523 40490TIP3 OH292368 10.499 3.327 2.831 -0.2488 -0.1366 -0.2011 40490TIP3 H192369 10.471 3.271 2.903 -0.7345 -1.0812 -1.0972 40490TIP3 H292370 10.544 3.400 2.873 1.1505 -1.6030 0.9910 40491TIP3 OH292371 10.114 6.742 13.992 0.0527 0.2229 0.5188 40491TIP3 H192372 10.045 6.678 14.006 -0.5090 0.7898 0.3965 40491TIP3 H292373 10.184 6.693 13.950 -0.3983 -0.2970 0.3678 40492TIP3 OH292374 1.911 5.238 14.252 0.0677 0.0908 -0.1867 40492TIP3 H192375 1.912 5.154 14.299 -1.5498 -0.2861 -0.7611 40492TIP3 H292376 1.945 5.301 14.315 0.3274 -0.8246 0.6152 40493TIP3 OH292377 9.047 8.491 0.777 0.2691 0.0422 0.0262 40493TIP3 H192378 9.055 8.577 0.817 -2.0761 -0.1033 0.9985 40493TIP3 H292379 9.009 8.436 0.845 -1.0949 -0.9764 -1.4661 40494TIP3 OH292380 1.361 6.552 0.245 0.0980 -0.4966 -0.7139 40494TIP3 H192381 1.376 6.631 0.295 1.5568 -1.0114 -0.2982 40494TIP3 H292382 1.441 6.539 0.194 0.2076 -2.0839 -0.2093 40495TIP3 OH292383 11.437 8.266 15.378 0.3931 -0.2428 0.3472 40495TIP3 H192384 11.489 8.215 15.317 -0.0044 0.3249 -0.4923 40495TIP3 H292385 11.453 8.226 0.003 -1.1438 -2.7747 -0.4726 40496TIP3 OH292386 4.645 2.350 13.059 0.2073 0.8612 0.2086 40496TIP3 H192387 4.648 2.323 12.967 0.1467 3.0811 -0.4980 40496TIP3 H292388 4.556 2.330 13.087 0.4330 -0.4991 0.0283 40497TIP3 OH292389 1.507 1.720 4.131 -0.0483 -0.1832 0.1808 40497TIP3 H192390 1.475 1.721 4.041 -0.5027 1.9336 0.3105 40497TIP3 H292391 1.588 1.668 4.128 -0.2515 -0.4507 -1.3479 40498TIP3 OH292392 11.850 2.227 3.189 -0.1655 -0.1512 -0.1820 40498TIP3 H192393 11.757 2.240 3.173 -0.1911 -1.2722 -1.1473 40498TIP3 H292394 11.864 2.134 3.171 1.1529 0.0191 -0.1362 40499TIP3 OH292395 2.127 2.803 0.582 -0.2795 0.5135 -0.0560 40499TIP3 H192396 2.127 2.855 0.663 2.1307 0.7731 -0.1615 40499TIP3 H292397 2.125 2.712 0.612 -0.3608 0.6187 0.2647 40500TIP3 OH292398 10.109 10.209 10.036 0.4705 -0.5520 0.6744 40500TIP3 H192399 10.058 10.150 10.093 -1.1458 -0.5138 -0.6626 40500TIP3 H292400 10.074 10.193 9.948 1.8587 0.4900 -0.0985 40501TIP3 OH292401 6.611 9.656 4.924 0.2407 0.9481 -0.0267 40501TIP3 H192402 6.611 9.698 4.838 -0.2606 0.5768 -0.2120 40501TIP3 H292403 6.522 9.668 4.957 0.3109 0.7119 0.2538 40502TIP3 OH292404 2.554 0.900 3.196 -0.7488 0.5344 -0.4723 40502TIP3 H192405 2.507 0.824 3.162 0.4215 0.7116 -2.6928 40502TIP3 H292406 2.609 0.866 3.266 -0.4260 -0.6398 -1.2671 40503TIP3 OH292407 1.291 2.493 5.273 0.4050 0.0162 0.0052 40503TIP3 H192408 1.378 2.519 5.243 1.1659 -0.9430 1.3287 40503TIP3 H292409 1.285 2.525 5.363 -0.5903 0.0076 -0.0428 40504TIP3 OH292410 5.684 5.833 3.599 0.0701 0.0803 0.1039 40504TIP3 H192411 5.677 5.747 3.641 1.2185 1.1293 2.6107 40504TIP3 H292412 5.717 5.813 3.511 3.8306 -1.9364 1.7405 40505TIP3 OH292413 9.146 0.661 3.176 0.2408 -0.4884 -0.5190 40505TIP3 H192414 9.224 0.655 3.121 1.1762 0.6527 0.6087 40505TIP3 H292415 9.078 0.693 3.117 1.2906 0.9914 -0.9929 40506TIP3 OH292416 3.530 5.350 1.246 -0.3754 -0.4235 -0.2633 40506TIP3 H192417 3.552 5.340 1.154 0.5877 -0.0111 -0.0888 40506TIP3 H292418 3.609 5.386 1.286 0.6554 -4.1199 1.4531 40507TIP3 OH292419 8.494 8.736 12.362 -0.2855 -0.0744 -0.1359 40507TIP3 H192420 8.398 8.738 12.359 -0.3494 -1.6891 0.0446 40507TIP3 H292421 8.520 8.739 12.270 -0.6179 -1.9895 -0.3329 40508TIP3 OH292422 6.672 5.975 14.239 -0.0985 0.2876 0.6014 40508TIP3 H192423 6.733 5.999 14.310 1.1271 0.5503 -0.4933 40508TIP3 H292424 6.610 6.048 14.236 -0.0641 0.3560 1.2873 40509TIP3 OH292425 1.712 1.584 1.346 -0.0261 -0.8576 0.0702 40509TIP3 H192426 1.672 1.635 1.276 1.4226 -1.5842 -1.3365 40509TIP3 H292427 1.682 1.627 1.426 -1.1599 0.4256 -0.9798 40510TIP3 OH292428 7.176 9.945 3.550 0.3767 -0.5568 0.1250 40510TIP3 H192429 7.164 9.858 3.513 -1.9767 -0.0131 -0.5819 40510TIP3 H292430 7.087 9.975 3.569 1.2380 1.0252 1.9800 40511TIP3 OH292431 7.960 9.590 13.798 -0.2954 0.0772 -0.4537 40511TIP3 H192432 7.993 9.639 13.723 -1.2213 -2.0934 -2.4111 40511TIP3 H292433 8.004 9.628 13.874 -1.0664 3.9720 -1.7603 40512TIP3 OH292434 0.317 0.258 11.707 -0.0238 0.0139 0.4852 40512TIP3 H192435 0.343 0.195 11.641 0.1242 -0.1336 0.6834 40512TIP3 H292436 0.385 0.253 11.774 0.6253 1.2444 -0.0650 40513TIP3 OH292437 4.245 10.607 12.352 -0.2239 -0.1632 -0.2187 40513TIP3 H192438 4.305 10.603 12.427 -0.4359 0.7739 0.0108 40513TIP3 H292439 4.167 10.651 12.386 -0.4364 0.0043 -0.9134 40514TIP3 OH292440 3.452 2.671 0.991 -0.4946 0.0048 0.8033 40514TIP3 H192441 3.543 2.645 1.008 -0.3043 -0.5146 -0.8318 40514TIP3 H292442 3.400 2.617 1.051 0.0689 -2.2825 -0.6334 40515TIP3 OH292443 6.323 8.631 12.336 -0.1441 0.0559 -0.2053 40515TIP3 H192444 6.387 8.697 12.364 -0.8371 0.6923 -0.1006 40515TIP3 H292445 6.377 8.558 12.305 0.6366 0.5011 0.0622 40516TIP3 OH292446 7.640 5.097 0.429 -0.2300 -0.2226 -0.1516 40516TIP3 H192447 7.711 5.149 0.465 -3.2138 3.2437 1.3398 40516TIP3 H292448 7.652 5.103 0.334 1.2787 0.4807 0.0554 40517TIP3 OH292449 0.605 2.707 0.130 0.4354 -0.1180 -0.0535 40517TIP3 H192450 0.656 2.647 0.185 -1.2459 -0.8230 0.8513 40517TIP3 H292451 0.514 2.678 0.143 -0.3028 1.8057 -0.6515 40518TIP3 OH292452 1.503 1.031 5.474 -0.1578 -0.4416 -0.0211 40518TIP3 H192453 1.590 1.056 5.443 0.7179 -1.0287 1.8401 40518TIP3 H292454 1.512 0.940 5.502 -1.6877 -0.8855 -0.8438 40519TIP3 OH292455 4.755 4.265 0.027 -0.4359 1.0001 0.0188 40519TIP3 H192456 4.791 4.350 0.051 -0.0184 0.8401 -0.0305 40519TIP3 H292457 4.672 4.260 0.075 0.7978 0.2882 2.2500 40520TIP3 OH292458 3.644 0.180 15.151 -0.1620 -0.5459 -0.0975 40520TIP3 H192459 3.670 0.090 15.168 0.1086 -0.7557 -1.5025 40520TIP3 H292460 3.689 0.231 15.219 -0.5877 -1.4775 0.9241 40521TIP3 OH292461 0.324 2.876 13.207 0.9447 0.4825 -0.1794 40521TIP3 H192462 0.315 2.867 13.112 -0.5953 -0.1124 -0.0010 40521TIP3 H292463 0.401 2.823 13.228 0.2013 -0.9564 -0.8950 40522TIP3 OH292464 7.109 4.673 0.240 0.6311 0.0709 -0.3099 40522TIP3 H192465 7.044 4.742 0.231 -0.4798 -0.8480 0.4509 40522TIP3 H292466 7.070 4.596 0.198 1.4726 -0.3497 -0.3618 40523TIP3 OH292467 4.278 3.704 13.807 -0.2525 0.0220 -0.4187 40523TIP3 H192468 4.192 3.734 13.776 -0.5880 0.4970 0.9146 40523TIP3 H292469 4.262 3.676 13.897 0.5965 -1.7550 -0.7834 40524TIP3 OH292470 5.235 5.624 2.315 -0.1483 0.8773 0.0779 40524TIP3 H192471 5.278 5.544 2.284 -0.6508 0.2349 1.0073 40524TIP3 H292472 5.284 5.648 2.394 -0.2585 1.2582 0.0323 40525TIP3 OH292473 5.392 3.574 13.301 0.6332 0.2960 -0.1660 40525TIP3 H192474 5.319 3.595 13.244 -0.9709 0.7943 1.9429 40525TIP3 H292475 5.401 3.479 13.295 0.5923 0.3501 -1.2976 40526TIP3 OH292476 1.498 2.229 2.189 0.3507 -0.1239 -0.2185 40526TIP3 H192477 1.506 2.260 2.099 0.4738 1.1786 0.2236 40526TIP3 H292478 1.433 2.159 2.184 -1.4812 1.5186 -0.9839 40527TIP3 OH292479 10.315 11.534 1.371 -0.2894 0.6884 0.5631 40527TIP3 H192480 10.358 11.459 1.412 -1.9675 0.5965 2.2370 40527TIP3 H292481 10.334 11.608 1.429 1.6336 1.7186 -1.2378 40528TIP3 OH292482 11.748 0.457 15.080 -0.4394 -0.2847 -0.3339 40528TIP3 H192483 11.658 0.490 15.069 -1.0600 -1.5263 0.7367 40528TIP3 H292484 11.740 0.386 15.143 0.4654 -3.8490 -3.8195 40529TIP3 OH292485 0.348 11.700 12.472 0.2757 -0.0105 -0.1167 40529TIP3 H192486 0.398 11.622 12.448 -1.3633 -0.7852 -1.2714 40529TIP3 H292487 0.369 11.716 12.564 2.1155 -0.6536 -0.4008 40530TIP3 OH292488 8.290 4.549 11.346 -0.4781 -0.1047 0.1392 40530TIP3 H192489 8.243 4.473 11.381 0.1450 -0.1923 0.8146 40530TIP3 H292490 8.221 4.607 11.314 -0.9359 -1.1843 -0.9027 40531TIP3 OH292491 10.849 6.602 11.418 -0.0505 -0.0500 -0.0687 40531TIP3 H192492 10.943 6.622 11.415 -0.1553 0.7567 1.3400 40531TIP3 H292493 10.820 6.635 11.502 -1.6238 -0.2942 -0.4855 40532TIP3 OH292494 8.363 10.917 0.915 -0.4245 0.1374 -0.2559 40532TIP3 H192495 8.340 10.825 0.915 0.2382 -0.0323 0.2036 40532TIP3 H292496 8.372 10.940 0.822 -0.3336 -0.3186 -0.3585 40533TIP3 OH292497 1.954 11.130 2.628 0.1045 -0.1713 -0.1150 40533TIP3 H192498 1.884 11.106 2.567 -0.6756 -0.4330 0.8496 40533TIP3 H292499 1.962 11.054 2.686 0.5718 0.2176 0.3442 40534TIP3 OH292500 2.924 1.080 9.853 -0.1690 -0.1483 -0.2066 40534TIP3 H192501 2.943 1.083 9.760 -1.4965 1.0644 -0.4751 40534TIP3 H292502 2.828 1.072 9.858 -0.0238 -1.4304 1.0523 40535TIP3 OH292503 6.038 9.069 11.374 -0.1758 -0.0071 -0.7023 40535TIP3 H192504 6.074 9.118 11.449 1.0345 -0.8459 -0.7178 40535TIP3 H292505 6.028 9.135 11.306 -0.5367 0.6158 -0.0688 40536TIP3 OH292506 12.000 10.116 14.795 -0.2340 0.9161 -0.0539 40536TIP3 H192507 12.017 10.101 14.702 3.1372 0.8018 0.4556 40536TIP3 H292508 11.959 10.035 14.824 -1.9449 1.1911 -1.4945 40537TIP3 OH292509 2.096 7.874 4.236 -0.1784 0.3114 -0.1894 40537TIP3 H192510 2.012 7.916 4.258 0.6065 1.2573 1.1384 40537TIP3 H292511 2.090 7.787 4.275 0.1171 1.0123 1.5378 40538TIP3 OH292512 11.899 5.341 12.914 0.5413 0.7607 -0.6474 40538TIP3 H192513 11.949 5.419 12.892 -0.1838 2.2558 2.3863 40538TIP3 H292514 11.844 5.368 12.988 -1.7104 -1.9188 -1.1546 40539TIP3 OH292515 5.138 1.246 4.189 0.2682 -0.2692 0.2627 40539TIP3 H192516 5.217 1.220 4.142 0.5908 2.0204 -0.5992 40539TIP3 H292517 5.067 1.203 4.141 0.6523 1.4581 -2.0418 40540TIP3 OH292518 7.334 3.403 12.053 -0.5156 0.1330 -0.0048 40540TIP3 H192519 7.413 3.445 12.018 0.0021 0.5900 1.6277 40540TIP3 H292520 7.348 3.309 12.036 0.4814 0.1880 0.4219 40541TIP3 OH292521 5.478 11.691 9.708 0.6053 0.0493 -0.1750 40541TIP3 H192522 5.479 11.606 9.752 1.3370 -0.7118 -1.6049 40541TIP3 H292523 5.560 11.694 9.659 1.2690 2.1806 0.9150 40542TIP3 OH292524 6.847 1.339 11.677 -0.4918 -0.0394 -0.0074 40542TIP3 H192525 6.941 1.337 11.693 -0.7016 0.9787 1.5342 40542TIP3 H292526 6.830 1.425 11.640 -1.2168 1.1758 2.9106 40543TIP3 OH292527 2.028 5.548 15.048 -0.6170 0.1524 -0.3187 40543TIP3 H192528 2.081 5.468 15.057 -0.2522 0.2442 -1.4853 40543TIP3 H292529 2.010 5.575 15.138 1.9472 0.5303 0.1427 40544TIP3 OH292530 1.260 3.753 14.218 -0.8886 -0.2958 -0.0326 40544TIP3 H192531 1.182 3.799 14.187 -0.1948 0.5294 -0.6073 40544TIP3 H292532 1.322 3.760 14.146 1.3129 2.8873 1.8960 40545TIP3 OH292533 2.502 9.048 12.157 -0.4989 -0.2333 -0.2529 40545TIP3 H192534 2.569 9.058 12.224 -0.5374 -2.4372 0.1825 40545TIP3 H292535 2.419 9.058 12.203 -0.5432 1.7342 -0.6590 40546TIP3 OH292536 3.404 7.643 9.900 -0.1500 -0.3711 0.1995 40546TIP3 H192537 3.492 7.631 9.865 -0.0638 0.0241 0.2763 40546TIP3 H292538 3.372 7.722 9.857 -0.3786 -0.3837 0.3454 40547TIP3 OH292539 1.285 8.484 12.662 -0.1708 0.3990 -0.0300 40547TIP3 H192540 1.268 8.571 12.699 -3.8422 0.2247 -0.9595 40547TIP3 H292541 1.349 8.500 12.592 -0.3087 2.2473 0.2110 40548TIP3 OH292542 4.243 0.578 3.421 -0.1144 0.6505 -0.5863 40548TIP3 H192543 4.290 0.661 3.431 1.3691 -0.2527 0.3473 40548TIP3 H292544 4.309 0.511 3.438 -1.3117 -0.7372 -1.1732 40549TIP3 OH292545 8.555 11.837 2.855 0.0288 0.3654 0.4013 40549TIP3 H192546 8.617 11.895 2.812 0.6035 -0.6592 -0.2020 40549TIP3 H292547 8.595 11.750 2.847 -1.4599 -0.3062 0.0511 40550TIP3 OH292548 10.750 10.643 12.256 0.6568 -0.1295 -0.1940 40550TIP3 H192549 10.714 10.730 12.237 1.7011 0.0613 -1.4384 40550TIP3 H292550 10.703 10.584 12.197 -1.4256 -0.7800 1.9669 40551TIP3 OH292551 6.379 5.783 5.581 -0.5233 0.0717 -0.2999 40551TIP3 H192552 6.351 5.694 5.561 1.3390 -0.8611 0.8743 40551TIP3 H292553 6.334 5.804 5.663 1.3727 -1.1002 1.1400 40552TIP3 OH292554 0.692 11.244 12.555 -0.0894 0.4769 0.4837 40552TIP3 H192555 0.659 11.160 12.586 -0.3816 1.3115 2.5683 40552TIP3 H292556 0.671 11.245 12.462 0.1587 -1.8473 0.3483 40553TIP3 OH292557 3.606 2.937 11.300 -0.7064 0.6037 -0.2681 40553TIP3 H192558 3.592 3.009 11.237 -0.7925 1.5509 0.8049 40553TIP3 H292559 3.563 2.862 11.259 0.4435 0.8333 -2.0012 40554TIP3 OH292560 0.324 3.619 3.019 -0.0738 0.4179 -0.1010 40554TIP3 H192561 0.378 3.574 3.085 -1.5032 1.2342 1.6879 40554TIP3 H292562 0.386 3.641 2.949 0.7513 -4.3479 -1.2303 40555TIP3 OH292563 5.719 6.962 0.408 0.0331 -0.0592 0.4350 40555TIP3 H192564 5.647 6.986 0.466 -1.3384 1.1016 -1.6452 40555TIP3 H292565 5.683 6.970 0.320 2.7418 0.6796 -0.7035 40556TIP3 OH292566 1.623 2.964 11.014 0.5215 -0.0484 0.5817 40556TIP3 H192567 1.655 2.883 11.056 0.4944 -0.3771 -0.0279 40556TIP3 H292568 1.698 3.023 11.017 1.1452 -0.7447 -0.6600 40557TIP3 OH292569 1.837 11.352 15.397 0.2733 0.3457 -0.7394 40557TIP3 H192570 1.849 11.342 0.030 -1.4748 1.2658 -0.3831 40557TIP3 H292571 1.860 11.266 15.360 -2.3296 -1.1726 0.8862 40558TIP3 OH292572 9.293 9.999 5.479 -0.1313 0.2772 0.1385 40558TIP3 H192573 9.257 10.081 5.445 -0.6553 -0.4237 -1.0969 40558TIP3 H292574 9.322 9.952 5.401 1.6216 -0.0625 0.9582 40559TIP3 OH292575 3.659 5.606 1.153 -0.3987 -0.9914 0.3480 40559TIP3 H192576 3.632 5.678 1.211 -0.8805 -0.3598 -0.6251 40559TIP3 H292577 3.737 5.639 1.110 0.7762 -2.0043 1.6227 40560TIP3 OH292578 1.507 11.014 4.425 -0.3224 -0.2905 -0.3811 40560TIP3 H192579 1.478 11.096 4.384 1.1257 1.1645 1.3405 40560TIP3 H292580 1.523 11.037 4.516 -0.7118 -2.7440 0.3660 40561TIP3 OH292581 6.715 9.863 9.653 -0.1432 0.2533 0.3648 40561TIP3 H192582 6.742 9.897 9.738 -1.5973 0.7539 0.6456 40561TIP3 H292583 6.797 9.856 9.604 0.6512 0.4925 1.6012 40562TIP3 OH292584 12.055 11.188 11.850 -0.4185 -0.0886 0.0227 40562TIP3 H192585 0.001 11.185 11.915 -0.4529 0.4763 0.0874 40562TIP3 H292586 12.089 11.138 11.776 -0.4857 -0.9649 0.5685 40563TIP3 OH292587 10.499 3.525 0.282 0.1033 -0.1885 -0.9864 40563TIP3 H192588 10.503 3.595 0.347 -0.1753 -3.0035 2.3115 40563TIP3 H292589 10.585 3.525 0.241 1.2444 0.0772 1.2703 40564TIP3 OH292590 2.745 8.150 15.341 0.3731 -0.2079 0.1891 40564TIP3 H192591 2.721 8.058 15.352 0.2232 -0.3724 -1.3480 40564TIP3 H292592 2.689 8.181 15.270 0.9696 0.8615 0.1644 40565TIP3 OH292593 5.208 8.345 12.585 0.0700 -0.3317 0.2399 40565TIP3 H192594 5.197 8.293 12.664 -1.0158 -0.4551 0.0202 40565TIP3 H292595 5.122 8.381 12.567 0.0389 -1.1116 -1.4325 40566TIP3 OH292596 5.545 11.401 12.673 0.5639 0.0177 0.1027 40566TIP3 H192597 5.498 11.463 12.729 0.8500 0.5993 -0.2945 40566TIP3 H292598 5.614 11.365 12.729 -0.5476 -1.1251 0.8065 40567TIP3 OH292599 9.678 6.760 12.014 -0.1487 -0.4337 -0.2601 40567TIP3 H192600 9.739 6.826 12.048 0.8800 -0.5618 -1.7449 40567TIP3 H292601 9.613 6.810 11.964 -0.5104 -0.3977 0.2433 40568TIP3 OH292602 10.285 8.086 11.969 0.4555 0.5251 0.2838 40568TIP3 H192603 10.363 8.100 12.024 1.1205 -1.5620 -0.0622 40568TIP3 H292604 10.229 8.029 12.021 0.6138 -0.6062 -0.7557 40569TIP3 OH292605 9.123 0.515 1.955 -0.1273 -0.3708 -0.1377 40569TIP3 H192606 9.110 0.586 1.892 -0.4511 -0.1653 0.1547 40569TIP3 H292607 9.204 0.473 1.927 -1.0519 -1.2531 -1.5897 40570TIP3 OH292608 11.440 8.276 9.976 0.6937 -0.5497 -0.2025 40570TIP3 H192609 11.536 8.280 9.973 0.6773 -0.5177 -1.2918 40570TIP3 H292610 11.416 8.227 9.897 -0.2307 0.6180 -0.6781 40571TIP3 OH292611 6.768 8.778 14.979 0.2697 -0.1045 0.1246 40571TIP3 H192612 6.825 8.813 14.910 0.7621 -0.7605 0.2039 40571TIP3 H292613 6.720 8.707 14.936 -0.0893 0.0777 0.2158 40572TIP3 OH292614 11.469 3.418 10.806 -0.0652 -0.0842 0.2402 40572TIP3 H192615 11.477 3.446 10.714 1.4131 0.1963 0.4298 40572TIP3 H292616 11.559 3.416 10.838 -0.5242 -0.6856 1.5496 40573TIP3 OH292617 10.120 6.973 13.020 -0.2963 -0.4400 -0.3985 40573TIP3 H192618 10.208 6.983 12.983 -0.2191 -1.1875 -0.4325 40573TIP3 H292619 10.073 6.921 12.955 -0.3928 -1.0884 0.1803 40574TIP3 OH292620 5.740 7.118 15.442 0.0854 0.0958 -0.2179 40574TIP3 H192621 5.662 7.171 15.423 0.9832 1.5205 -0.0263 40574TIP3 H292622 5.725 7.037 15.394 -0.1201 1.5457 -2.7801 40575TIP3 OH292623 9.799 0.014 10.530 0.0670 0.2721 -0.1396 40575TIP3 H192624 9.889 0.032 10.502 -0.0840 1.6174 0.1715 40575TIP3 H292625 9.790 0.060 10.613 -0.5138 -0.9713 0.5097 40576TIP3 OH292626 1.485 9.479 13.468 -0.0266 -0.6817 0.5754 40576TIP3 H192627 1.396 9.514 13.457 0.6841 1.3333 0.9195 40576TIP3 H292628 1.493 9.414 13.399 -2.4390 -2.3849 1.7503 40577TIP3 OH292629 9.353 0.209 9.332 -0.0994 0.1542 -0.5610 40577TIP3 H192630 9.366 0.160 9.251 0.6732 1.1204 -1.0383 40577TIP3 H292631 9.441 0.236 9.359 -0.5047 1.3493 -0.3644 40578TIP3 OH292632 2.747 1.092 12.151 -0.7054 0.2392 -0.9350 40578TIP3 H192633 2.774 1.184 12.161 -1.1965 0.3130 -0.2362 40578TIP3 H292634 2.740 1.059 12.240 0.9711 -0.9432 -1.1766 40579TIP3 OH292635 9.507 5.560 14.534 0.1877 1.0312 -0.4265 40579TIP3 H192636 9.598 5.534 14.520 0.3839 0.3572 1.7177 40579TIP3 H292637 9.511 5.656 14.541 0.4866 1.1340 -1.7403 40580TIP3 OH292638 9.579 10.051 11.860 0.0137 0.1220 0.4802 40580TIP3 H192639 9.608 10.067 11.949 -0.2914 -0.0449 0.6122 40580TIP3 H292640 9.524 10.127 11.839 -0.5473 -0.2116 0.7158 40581TIP3 OH292641 6.877 9.383 11.335 0.1901 -0.6817 0.0600 40581TIP3 H192642 6.874 9.297 11.378 -0.2568 -0.4745 0.4487 40581TIP3 H292643 6.935 9.435 11.391 2.5596 -1.4347 -1.5137 40582TIP3 OH292644 8.052 5.743 15.011 0.3840 0.4947 0.4102 40582TIP3 H192645 8.104 5.740 15.092 -0.2287 -0.0295 0.7938 40582TIP3 H292646 7.990 5.670 15.020 1.9952 -1.2778 -1.7045 40583TIP3 OH292647 9.659 11.706 2.363 -0.2357 0.0725 -0.0577 40583TIP3 H192648 9.671 11.613 2.381 -1.0322 0.0043 0.1806 40583TIP3 H292649 9.701 11.751 2.436 -1.0508 -0.1424 0.5575 40584TIP3 OH292650 12.064 6.039 13.606 0.2986 -0.1101 -0.1111 40584TIP3 H192651 12.010 5.960 13.608 1.1834 -0.7208 1.0587 40584TIP3 H292652 12.035 6.086 13.528 -1.9031 -0.4024 0.4806 40585TIP3 OH292653 6.879 2.057 3.088 0.3061 0.1329 0.0148 40585TIP3 H192654 6.889 2.051 2.993 -1.1201 0.5168 -0.1855 40585TIP3 H292655 6.883 1.966 3.118 -0.6076 -0.1238 -0.5885 40586TIP3 OH292656 5.596 9.725 14.705 -0.0549 -0.0688 0.2713 40586TIP3 H192657 5.504 9.704 14.695 0.4336 -2.1105 -0.3179 40586TIP3 H292658 5.605 9.812 14.666 -1.5660 -0.2005 -0.4386 40587TIP3 OH292659 3.417 8.754 10.024 -0.1955 -0.1080 -0.0335 40587TIP3 H192660 3.499 8.777 10.067 0.5823 -0.6007 -1.2184 40587TIP3 H292661 3.357 8.826 10.045 1.3319 1.6364 -1.3527 40588TIP3 OH292662 6.098 8.687 15.360 -0.6838 0.3059 -0.3653 40588TIP3 H192663 6.069 8.698 15.450 0.4643 -0.5021 0.1254 40588TIP3 H292664 6.029 8.635 15.319 0.7251 -3.1655 1.2677 40589TIP3 OH292665 6.543 6.803 0.675 0.6837 -1.1729 -0.3780 40589TIP3 H192666 6.493 6.797 0.594 -1.2879 1.1656 0.5434 40589TIP3 H292667 6.494 6.751 0.738 -0.4024 0.7098 0.4009 40590TIP3 OH292668 9.862 4.508 2.132 0.2951 -0.0280 -0.2131 40590TIP3 H192669 9.826 4.583 2.085 1.0523 0.7017 0.3540 40590TIP3 H292670 9.803 4.495 2.206 0.2711 0.1283 -0.2043 40591TIP3 OH292671 3.023 0.817 5.432 -0.0274 0.5104 -0.0005 40591TIP3 H192672 3.090 0.886 5.431 1.5514 -0.9409 0.7790 40591TIP3 H292673 3.040 0.769 5.513 -1.9063 -0.0494 0.1076 40592TIP3 OH292674 10.546 0.944 12.933 -0.1223 0.0077 0.0331 40592TIP3 H192675 10.497 1.026 12.938 0.5253 0.4696 -0.8904 40592TIP3 H292676 10.483 0.881 12.897 -0.6900 0.0349 0.9585 40593TIP3 OH292677 6.151 11.299 12.170 0.1228 -0.0628 0.0997 40593TIP3 H192678 6.189 11.228 12.220 0.0599 -0.4966 -0.4584 40593TIP3 H292679 6.081 11.333 12.225 -1.4189 -1.9726 -0.5820 40594TIP3 OH292680 0.790 11.873 3.824 -0.5642 0.0000 0.5742 40594TIP3 H192681 0.803 11.967 3.826 -0.4087 0.0277 -0.7385 40594TIP3 H292682 0.709 11.859 3.874 0.6332 0.5520 2.7541 40595TIP3 OH292683 11.043 10.283 3.662 -0.2954 0.1030 0.3265 40595TIP3 H192684 11.026 10.348 3.731 -1.1845 0.4394 -0.1949 40595TIP3 H292685 11.070 10.334 3.586 -0.7232 -0.1557 -0.0041 40596TIP3 OH292686 5.336 1.570 13.219 -0.3641 -0.2457 0.1276 40596TIP3 H192687 5.410 1.573 13.158 0.8272 2.1727 1.5466 40596TIP3 H292688 5.366 1.517 13.292 -0.3885 -0.0731 0.2648 40597TIP3 OH292689 4.542 0.719 0.111 -0.6799 0.5102 0.1883 40597TIP3 H192690 4.535 0.808 0.078 0.2325 0.6297 0.3143 40597TIP3 H292691 4.466 0.709 0.169 -0.1907 1.5641 1.0241 40598TIP3 OH292692 2.267 8.684 11.837 0.1780 0.0196 -0.1239 40598TIP3 H192693 2.313 8.633 11.770 0.2188 2.2612 -1.9011 40598TIP3 H292694 2.328 8.753 11.861 -1.0197 1.1092 -0.0998 40599TIP3 OH292695 3.975 8.509 14.132 1.1029 -0.0255 -0.3224 40599TIP3 H192696 3.954 8.594 14.171 1.7341 0.0507 -0.1288 40599TIP3 H292697 3.919 8.503 14.054 0.1946 0.0386 0.3170 40600TIP3 OH292698 9.690 10.209 13.647 0.1468 -0.3169 0.1970 40600TIP3 H192699 9.610 10.230 13.600 0.1511 -1.0946 -0.1731 40600TIP3 H292700 9.682 10.254 13.731 0.1632 1.1513 -0.5585 40601TIP3 OH292701 1.923 11.300 13.840 -0.1090 -0.3642 0.1281 40601TIP3 H192702 1.911 11.249 13.920 -0.8569 0.3487 0.4834 40601TIP3 H292703 1.834 11.312 13.806 0.0517 0.7484 0.0816 40602TIP3 OH292704 8.957 2.909 10.021 -0.1469 -0.2921 0.4789 40602TIP3 H192705 8.902 2.982 10.048 -0.1981 -0.2914 0.3732 40602TIP3 H292706 8.963 2.853 10.099 1.4880 0.7960 1.1741 40603TIP3 OH292707 1.477 9.053 10.025 0.7881 -0.5607 -0.1541 40603TIP3 H192708 1.404 9.008 9.982 0.3263 0.1600 -0.1486 40603TIP3 H292709 1.537 9.075 9.953 0.5583 -0.3568 -0.2859 40604TIP3 OH292710 5.477 0.719 3.507 0.0283 0.2422 0.1763 40604TIP3 H192711 5.470 0.634 3.550 -0.4704 0.9603 1.6135 40604TIP3 H292712 5.556 0.758 3.545 1.4116 -0.3414 -1.9626 40605TIP3 OH292713 8.608 0.288 10.764 -0.4277 -0.0965 -0.1634 40605TIP3 H192714 8.582 0.219 10.824 -2.4428 -0.1620 -1.0371 40605TIP3 H292715 8.601 0.249 10.677 -0.4202 0.8430 -0.6014 40606TIP3 OH292716 6.179 10.213 2.315 -0.0678 -0.2646 0.3629 40606TIP3 H192717 6.223 10.277 2.371 -0.4466 0.4513 -0.1380 40606TIP3 H292718 6.190 10.129 2.361 4.3923 -0.7283 -1.1620 40607TIP3 OH292719 4.337 0.013 3.109 0.4007 -0.4543 -0.4579 40607TIP3 H192720 4.321 0.005 3.203 -0.0776 -3.2988 -0.7001 40607TIP3 H292721 4.257 0.052 3.074 0.5697 0.6007 0.2807 40608TIP3 OH292722 0.669 6.214 1.382 -0.7176 -0.0543 0.3512 40608TIP3 H192723 0.591 6.248 1.338 -0.7498 1.9831 1.8311 40608TIP3 H292724 0.641 6.129 1.418 -1.6348 -0.2501 -0.7687 40609TIP3 OH292725 1.900 5.531 14.114 0.8701 0.1190 0.5173 40609TIP3 H192726 1.943 5.613 14.088 -1.2411 1.0258 -0.3756 40609TIP3 H292727 1.955 5.462 14.076 1.8371 1.1747 -0.0760 40610TIP3 OH292728 4.040 1.017 9.819 -0.6096 0.6426 -0.2950 40610TIP3 H192729 3.996 0.970 9.748 0.0364 1.8753 -1.5603 40610TIP3 H292730 4.062 0.948 9.883 -1.5812 -0.4353 -1.0683 40611TIP3 OH292731 2.882 5.540 2.058 0.0487 0.0744 -0.3592 40611TIP3 H192732 2.908 5.613 2.003 -1.1480 0.0413 -1.0038 40611TIP3 H292733 2.914 5.462 2.013 -1.8425 -0.0292 -1.6127 40612TIP3 OH292734 5.618 6.243 4.845 0.0368 0.1538 0.2951 40612TIP3 H192735 5.713 6.229 4.848 0.3180 1.9461 1.2644 40612TIP3 H292736 5.581 6.155 4.845 1.6897 -0.5838 0.1665 40613TIP3 OH292737 7.997 10.071 12.139 -0.1314 0.7392 -0.7441 40613TIP3 H192738 8.029 10.146 12.089 0.3362 1.0868 0.0571 40613TIP3 H292739 8.076 10.023 12.163 -0.0473 2.0774 2.0142 40614TIP3 OH292740 7.027 3.383 14.639 -0.0898 0.7754 -0.7145 40614TIP3 H192741 7.050 3.473 14.662 -1.6699 0.8858 0.6388 40614TIP3 H292742 6.933 3.387 14.618 0.0239 -0.4054 -1.5765 40615TIP3 OH292743 10.374 7.146 5.435 -0.3190 -0.2800 0.0125 40615TIP3 H192744 10.313 7.119 5.503 -0.7409 -0.0507 -0.2665 40615TIP3 H292745 10.346 7.099 5.357 -0.2794 -0.0035 -0.1718 40616TIP3 OH292746 5.847 1.792 15.073 -0.0390 -0.6146 0.2591 40616TIP3 H192747 5.934 1.794 15.033 -0.0938 -4.4664 -0.4530 40616TIP3 H292748 5.789 1.822 15.003 0.6152 3.6239 1.2348 40617TIP3 OH292749 9.913 9.567 2.512 0.8876 0.1407 -0.2577 40617TIP3 H192750 9.868 9.633 2.459 0.7879 -0.5993 -1.1078 40617TIP3 H292751 9.852 9.548 2.583 1.3797 1.7808 0.6577 40618TIP3 OH292752 2.918 5.056 1.128 0.0599 -0.9456 -0.0893 40618TIP3 H192753 2.936 5.065 1.035 2.5729 -0.7795 0.3268 40618TIP3 H292754 2.938 4.965 1.148 -0.8096 -1.0742 0.2387 40619TIP3 OH292755 1.188 4.606 0.771 0.8181 -0.1709 0.0577 40619TIP3 H192756 1.096 4.633 0.775 0.8383 0.0074 -0.6916 40619TIP3 H292757 1.229 4.666 0.710 0.7118 -2.2794 -2.2650 40620TIP3 OH292758 4.766 5.969 1.822 0.2091 -0.0894 0.0978 40620TIP3 H192759 4.696 6.035 1.822 -0.5130 -0.8236 1.1983 40620TIP3 H292760 4.817 5.988 1.900 0.5802 -0.2324 -0.1094 40621TIP3 OH292761 6.137 3.669 4.868 -0.4978 0.3506 0.8151 40621TIP3 H192762 6.064 3.729 4.880 -1.0363 -0.3925 1.3161 40621TIP3 H292763 6.135 3.647 4.775 1.0978 2.8337 0.0995 40622TIP3 OH292764 8.186 0.512 14.616 -0.4132 0.4363 0.4041 40622TIP3 H192765 8.241 0.442 14.580 -2.3989 -0.3755 -1.2709 40622TIP3 H292766 8.242 0.589 14.615 1.4097 -0.8037 1.0185 40623TIP3 OH292767 5.434 5.348 3.900 0.6436 0.1193 -0.2431 40623TIP3 H192768 5.394 5.433 3.919 2.3290 0.6387 1.2694 40623TIP3 H292769 5.427 5.299 3.982 1.1492 -0.5781 -0.6008 40624TIP3 OH292770 7.432 2.525 12.382 0.1988 0.2076 0.0224 40624TIP3 H192771 7.404 2.595 12.442 1.2852 1.5470 -0.9981 40624TIP3 H292772 7.491 2.567 12.321 1.4067 -1.7559 -0.2449 40625TIP3 OH292773 0.324 11.972 5.703 0.0598 0.0272 0.5117 40625TIP3 H192774 0.269 12.050 5.715 2.5316 2.1307 -0.5818 40625TIP3 H292775 0.413 12.007 5.702 1.3155 -2.9359 0.3184 40626TIP3 OH292776 2.146 4.673 11.144 0.2125 -0.6546 -1.0548 40626TIP3 H192777 2.236 4.646 11.165 -0.1477 0.8300 3.8778 40626TIP3 H292778 2.145 4.767 11.163 -2.5292 -0.7940 -0.1091 40627TIP3 OH292779 2.045 2.314 10.875 -0.6629 0.1146 0.2899 40627TIP3 H192780 2.008 2.268 10.800 -0.3906 1.6088 -0.8175 40627TIP3 H292781 2.110 2.255 10.911 1.0045 0.3108 -2.1934 40628TIP3 OH292782 0.254 7.826 3.039 0.7360 0.0411 -0.3249 40628TIP3 H192783 0.329 7.885 3.029 0.5647 -0.0476 -2.7058 40628TIP3 H292784 0.274 7.751 2.983 -0.3076 -0.8620 0.4651 40629TIP3 OH292785 2.861 6.081 0.899 0.1202 0.5177 -0.1070 40629TIP3 H192786 2.912 6.096 0.820 0.4095 -0.1157 -0.0464 40629TIP3 H292787 2.882 6.155 0.956 0.7480 0.4153 -0.1997 40630TIP3 OH292788 4.563 4.379 14.053 0.3851 0.6777 0.5643 40630TIP3 H192789 4.478 4.385 14.009 1.2881 0.6717 -1.3109 40630TIP3 H292790 4.617 4.445 14.010 2.0482 -1.0169 -0.1258 40631TIP3 OH292791 8.469 2.349 14.811 -0.0941 -0.2062 0.0891 40631TIP3 H192792 8.432 2.261 14.821 -0.5294 0.0278 0.5978 40631TIP3 H292793 8.501 2.371 14.898 -2.4145 1.1998 0.6909 40632TIP3 OH292794 9.714 2.240 11.904 0.3739 -0.0428 0.0710 40632TIP3 H192795 9.785 2.264 11.964 1.9302 -1.0100 -1.3117 40632TIP3 H292796 9.740 2.277 11.820 -1.0175 -0.0314 -0.3850 40633TIP3 OH292797 2.021 0.566 6.574 0.3567 -0.5837 -0.1320 40633TIP3 H192798 2.022 0.500 6.642 -0.5625 -0.6832 -0.2107 40633TIP3 H292799 2.111 0.602 6.574 -0.0348 0.6029 2.2623 40634TIP3 OH292800 0.783 10.163 11.904 -0.0960 -0.3410 0.2765 40634TIP3 H192801 0.748 10.193 11.820 -3.1522 -0.9779 1.1953 40634TIP3 H292802 0.708 10.163 11.963 1.9712 0.3538 3.1666 40635TIP3 OH292803 11.993 3.182 0.770 0.1560 0.0677 0.0027 40635TIP3 H192804 12.070 3.225 0.732 0.5041 0.0649 0.6818 40635TIP3 H292805 11.954 3.249 0.826 0.4548 -0.3527 0.7325 40636TIP3 OH292806 0.483 9.191 12.291 0.6367 0.5978 -0.2570 40636TIP3 H192807 0.422 9.146 12.349 0.8128 -0.8638 -1.1381 40636TIP3 H292808 0.554 9.221 12.347 -0.4550 1.5762 0.6505 40637TIP3 OH292809 10.096 1.569 10.571 0.1866 0.0893 0.2484 40637TIP3 H192810 10.127 1.593 10.658 -0.4579 -2.2281 1.1927 40637TIP3 H292811 10.171 1.527 10.529 -0.1307 -0.8456 0.5825 40638TIP3 OH292812 0.480 0.971 6.296 -0.2166 -0.0399 -0.0338 40638TIP3 H192813 0.462 1.064 6.304 -0.5000 -0.1281 0.3772 40638TIP3 H292814 0.574 0.963 6.310 -0.1711 0.1972 -0.2046 40639TIP3 OH292815 2.860 1.040 6.152 -0.1978 0.2413 -0.0376 40639TIP3 H192816 2.805 0.998 6.218 -0.3062 -1.9324 -1.4076 40639TIP3 H292817 2.836 1.132 6.156 -0.1820 0.2115 2.9254 40640TIP3 OH292818 11.417 12.029 0.893 -0.4808 0.8439 0.1455 40640TIP3 H192819 11.393 11.978 0.970 -1.8759 2.4264 0.8262 40640TIP3 H292820 11.387 11.977 0.819 -1.8975 0.6709 0.8151 40641TIP3 OH292821 7.042 8.587 2.409 -0.0356 0.5305 0.2298 40641TIP3 H192822 7.054 8.637 2.329 -1.3518 1.7383 0.7540 40641TIP3 H292823 6.947 8.573 2.414 0.1033 -0.1390 1.2214 40642TIP3 OH292824 9.481 10.885 14.681 0.2283 -0.1352 -0.7803 40642TIP3 H192825 9.521 10.806 14.645 0.4118 -0.3866 -0.0516 40642TIP3 H292826 9.548 10.922 14.739 -0.6665 -0.7482 0.7253 40643TIP3 OH292827 11.713 9.959 12.443 -0.1117 0.0655 -0.2152 40643TIP3 H192828 11.742 9.948 12.534 1.2992 0.9535 -0.5204 40643TIP3 H292829 11.690 9.871 12.414 -1.8223 -0.0745 1.3717 40644TIP3 OH292830 2.388 0.133 12.460 -0.1674 0.7323 -0.1014 40644TIP3 H192831 2.429 0.171 12.383 0.4126 -0.8684 -0.6201 40644TIP3 H292832 2.390 0.039 12.445 2.0812 0.1525 2.8559 40645TIP3 OH292833 8.316 10.988 10.708 0.0511 -0.2504 -0.0169 40645TIP3 H192834 8.260 10.980 10.631 -0.5291 1.5768 0.1628 40645TIP3 H292835 8.405 10.984 10.674 -0.1943 -0.4257 -0.6535 40646TIP3 OH292836 2.884 11.199 13.619 -0.0762 -0.7970 0.5095 40646TIP3 H192837 2.974 11.230 13.620 0.5480 -2.2266 -2.3010 40646TIP3 H292838 2.862 11.191 13.526 -2.6575 -1.7217 1.1143 40647TIP3 OH292839 6.506 10.489 11.728 -0.1947 -0.1960 0.2837 40647TIP3 H192840 6.501 10.475 11.822 -1.2669 -0.3013 0.2266 40647TIP3 H292841 6.456 10.570 11.713 1.6003 0.9366 0.0090 40648TIP3 OH292842 11.601 6.940 11.057 0.0458 0.3748 -0.1758 40648TIP3 H192843 11.550 7.021 11.056 0.1412 0.4381 0.0967 40648TIP3 H292844 11.622 6.926 11.149 1.1198 0.7243 -0.3492 40649TIP3 OH292845 9.658 3.894 13.857 -0.4632 -0.7597 0.1296 40649TIP3 H192846 9.705 3.961 13.907 -0.6814 -0.2350 -0.3629 40649TIP3 H292847 9.575 3.936 13.834 -0.5086 -1.1267 -0.3701 40650TIP3 OH292848 1.303 8.830 15.309 0.1481 0.1985 -0.4308 40650TIP3 H192849 1.369 8.761 15.321 1.1608 1.1657 -0.2087 40650TIP3 H292850 1.321 8.865 15.222 -0.0965 0.4539 -0.3781 40651TIP3 OH292851 10.202 2.017 14.269 0.1345 0.0677 0.4491 40651TIP3 H192852 10.162 2.025 14.355 1.5726 0.2573 1.1374 40651TIP3 H292853 10.260 1.940 14.277 -1.5730 -1.4837 -1.1449 40652TIP3 OH292854 8.849 9.175 14.231 -0.8663 -0.1746 0.1256 40652TIP3 H192855 8.848 9.170 14.327 0.5375 -3.1816 0.0908 40652TIP3 H292856 8.765 9.137 14.205 -1.2781 0.7077 0.1254 40653TIP3 OH292857 10.797 7.573 12.759 -0.3759 -0.0361 0.2100 40653TIP3 H192858 10.798 7.513 12.684 0.7546 -1.2101 1.1175 40653TIP3 H292859 10.869 7.634 12.741 -0.0524 -0.3676 0.3721 40654TIP3 OH292860 2.760 3.568 10.782 -0.1115 0.9427 0.4487 40654TIP3 H192861 2.801 3.491 10.740 -1.4822 1.1669 -1.4240 40654TIP3 H292862 2.675 3.575 10.740 -1.0591 2.0080 2.4426 40655TIP3 OH292863 4.846 7.560 0.282 0.2026 0.2938 -0.0174 40655TIP3 H192864 4.847 7.510 0.364 1.4777 0.0359 -0.1672 40655TIP3 H292865 4.932 7.601 0.279 0.2526 0.1209 -1.3387 40656TIP3 OH292866 11.493 9.548 12.998 -0.4913 0.4947 0.2294 40656TIP3 H192867 11.508 9.537 12.904 1.5481 -0.0200 0.5624 40656TIP3 H292868 11.477 9.459 13.030 -0.7005 0.6112 0.4580 40657TIP3 OH292869 3.738 4.289 1.598 0.1017 0.3502 0.3378 40657TIP3 H192870 3.785 4.206 1.588 -0.2483 0.3641 -1.8018 40657TIP3 H292871 3.800 4.356 1.571 -0.4271 0.5510 -0.4121 40658TIP3 OH292872 9.783 2.049 13.805 -0.3810 0.2168 0.5140 40658TIP3 H192873 9.729 1.969 13.807 -3.3028 2.0372 0.6852 40658TIP3 H292874 9.808 2.058 13.713 0.1195 -0.9288 0.5151 40659TIP3 OH292875 6.572 3.062 13.336 -0.2435 0.0594 0.0348 40659TIP3 H192876 6.642 3.013 13.294 0.0323 0.4857 -0.0041 40659TIP3 H292877 6.527 2.997 13.391 -0.5625 -0.4895 -0.8568 40660TIP3 OH292878 2.512 8.741 0.202 0.3236 0.3134 -0.3620 40660TIP3 H192879 2.578 8.792 0.155 -0.5945 1.0211 -0.9396 40660TIP3 H292880 2.429 8.784 0.179 -0.3326 -0.5533 0.3339 40661TIP3 OH292881 6.483 10.930 2.539 0.2418 -0.1267 -0.0443 40661TIP3 H192882 6.409 10.934 2.479 1.2983 0.3339 -1.3649 40661TIP3 H292883 6.444 10.942 2.626 -1.1013 1.2503 -0.7876 40662TIP3 OH292884 11.460 1.544 9.399 -0.2827 -0.2498 0.4031 40662TIP3 H192885 11.385 1.519 9.453 0.4352 -2.3489 0.5562 40662TIP3 H292886 11.523 1.582 9.460 -0.5389 -0.1138 0.5814 40663TIP3 OH292887 4.483 9.107 14.091 0.2473 0.0064 -0.1682 40663TIP3 H192888 4.558 9.065 14.048 -0.5975 -0.7803 -0.9177 40663TIP3 H292889 4.420 9.123 14.021 0.7098 3.0615 -0.0009 40664TIP3 OH292890 3.941 2.582 12.663 -0.4981 0.2573 -0.3001 40664TIP3 H192891 3.886 2.590 12.585 -0.0958 1.6861 -0.4643 40664TIP3 H292892 3.975 2.493 12.659 -1.7925 -0.2435 -0.8560 40665TIP3 OH292893 8.279 1.055 4.028 0.2256 -0.1171 0.2534 40665TIP3 H192894 8.238 1.091 3.949 1.4352 -1.0798 -0.8614 40665TIP3 H292895 8.326 1.129 4.066 1.9166 -0.1994 -1.4943 40666TIP3 OH292896 3.243 0.030 13.243 -0.1692 -0.0492 -0.4422 40666TIP3 H192897 3.277 0.078 13.319 0.3108 -3.6736 1.8631 40666TIP3 H292898 3.312 0.037 13.178 -0.5082 2.9929 -0.6212 40667TIP3 OH292899 12.090 1.547 3.521 0.4140 0.0915 0.3033 40667TIP3 H192900 0.049 1.500 3.531 0.0113 -0.5079 0.9075 40667TIP3 H292901 12.044 1.533 3.604 0.3302 1.6612 0.5450 40668TIP3 OH292902 10.017 11.717 4.553 -0.0999 -0.5813 0.2475 40668TIP3 H192903 10.040 11.671 4.472 0.9414 0.2106 0.0731 40668TIP3 H292904 10.073 11.794 4.553 0.5320 -1.0035 2.1525 40669TIP3 OH292905 4.482 8.868 13.152 0.1751 -0.0687 -0.0978 40669TIP3 H192906 4.544 8.896 13.218 -0.6496 -0.3694 0.8311 40669TIP3 H292907 4.396 8.889 13.189 -0.3071 -0.3639 -1.0133 40670TIP3 OH292908 9.555 0.953 9.564 -0.1325 -0.1755 0.4276 40670TIP3 H192909 9.540 0.935 9.472 0.3991 -0.7555 0.4482 40670TIP3 H292910 9.523 0.875 9.609 -0.9546 0.3505 0.7900 40671TIP3 OH292911 3.704 2.037 0.758 0.9801 0.0115 -0.4139 40671TIP3 H192912 3.690 1.951 0.720 -0.1614 0.8977 -2.1128 40671TIP3 H292913 3.793 2.033 0.795 -0.0224 -2.7282 2.1069 40672TIP3 OH292914 9.215 10.188 3.380 -0.2752 -0.6650 0.4284 40672TIP3 H192915 9.162 10.135 3.439 -0.7112 -0.4904 0.1961 40672TIP3 H292916 9.294 10.209 3.431 0.3870 -2.3963 0.1660 40673TIP3 OH292917 2.159 4.338 13.234 0.1223 -0.2010 0.9434 40673TIP3 H192918 2.223 4.344 13.163 1.2199 0.2700 1.9401 40673TIP3 H292919 2.127 4.428 13.245 -1.8080 -0.6382 -0.4659 40674TIP3 OH292920 2.814 7.521 14.960 0.0362 -0.1032 0.1036 40674TIP3 H192921 2.749 7.491 14.897 0.9885 -0.4653 -0.7313 40674TIP3 H292922 2.780 7.605 14.991 1.5393 2.3212 -4.0951 40675TIP3 OH292923 2.346 6.784 5.709 0.4896 -0.2562 0.2306 40675TIP3 H192924 2.362 6.742 5.624 -1.0485 0.8507 -0.6417 40675TIP3 H292925 2.256 6.761 5.730 0.7703 -0.2944 1.4659 40676TIP3 OH292926 10.626 2.927 11.902 -0.6633 0.4910 0.0146 40676TIP3 H192927 10.655 2.911 11.992 -0.3721 1.3091 0.0738 40676TIP3 H292928 10.601 2.841 11.870 -1.5898 0.3132 1.1561 40677TIP3 OH292929 0.919 0.670 12.705 0.3357 -0.1255 -0.0399 40677TIP3 H192930 0.857 0.742 12.690 -0.0351 -0.3694 0.2935 40677TIP3 H292931 0.879 0.619 12.776 0.6559 -0.5947 -0.1965 40678TIP3 OH292932 4.136 9.476 2.438 0.1441 -0.1826 -0.2697 40678TIP3 H192933 4.202 9.536 2.471 1.4522 -0.9929 -1.3224 40678TIP3 H292934 4.117 9.506 2.349 -0.8464 -0.0178 -0.0170 40679TIP3 OH292935 11.609 2.233 10.426 0.6811 -0.2831 -0.5878 40679TIP3 H192936 11.535 2.265 10.374 -0.0254 1.2560 1.2168 40679TIP3 H292937 11.569 2.172 10.488 0.7413 1.0549 0.8368 40680TIP3 OH292938 10.692 2.741 11.204 -0.6536 0.1600 0.2044 40680TIP3 H192939 10.788 2.738 11.211 -0.3205 -0.3008 -2.8447 40680TIP3 H292940 10.671 2.834 11.208 -0.0369 0.2852 0.6582 40681TIP3 OH292941 6.297 3.671 3.040 0.9102 0.0651 0.0268 40681TIP3 H192942 6.238 3.662 2.965 2.0784 1.6277 -1.1448 40681TIP3 H292943 6.283 3.760 3.071 1.2742 -0.1921 0.9468 40682TIP3 OH292944 1.451 1.583 1.778 -0.1922 -0.4855 -0.3007 40682TIP3 H192945 1.399 1.659 1.803 1.1374 -0.1077 1.4966 40682TIP3 H292946 1.396 1.508 1.800 -0.5033 -0.0777 0.3113 40683TIP3 OH292947 4.429 6.673 4.328 1.0083 0.2784 -0.7223 40683TIP3 H192948 4.515 6.661 4.369 1.3282 -2.8414 -2.0106 40683TIP3 H292949 4.374 6.606 4.368 -0.6171 1.6126 -0.6009 40684TIP3 OH292950 8.316 0.011 14.568 -0.6866 -0.5916 -0.6218 40684TIP3 H192951 8.273 0.067 14.632 -2.7072 -0.7699 -1.7510 40684TIP3 H292952 8.408 0.037 14.572 -1.0683 0.6563 1.0348 40685TIP3 OH292953 1.386 0.784 14.404 -0.6043 0.0889 0.4688 40685TIP3 H192954 1.462 0.755 14.454 0.5517 2.5713 0.3006 40685TIP3 H292955 1.371 0.714 14.340 1.0202 -0.8364 1.0515 40686TIP3 OH292956 0.612 2.580 9.480 0.1678 0.4643 0.1659 40686TIP3 H192957 0.595 2.592 9.386 0.3865 -2.5718 -0.3534 40686TIP3 H292958 0.525 2.570 9.519 0.1394 0.1041 0.0122 40687TIP3 OH292959 9.562 4.969 14.866 0.0034 -0.3535 0.1853 40687TIP3 H192960 9.563 5.065 14.856 0.2750 -0.5473 -2.4028 40687TIP3 H292961 9.565 4.955 14.960 -1.2165 2.1966 0.7031 40688TIP3 OH292962 11.406 6.151 3.652 -0.3369 0.2483 -0.1395 40688TIP3 H192963 11.332 6.209 3.671 0.9087 1.5790 0.8820 40688TIP3 H292964 11.411 6.092 3.727 2.3129 3.1094 2.1966 40689TIP3 OH292965 7.182 9.729 0.151 0.0364 0.5506 0.1694 40689TIP3 H192966 7.272 9.730 0.119 0.2568 -0.5549 0.7043 40689TIP3 H292967 7.129 9.715 0.073 0.3835 0.3897 -0.0399 40690TIP3 OH292968 10.186 10.470 1.573 -0.1485 -0.4854 -0.2800 40690TIP3 H192969 10.146 10.497 1.656 -0.4798 -0.2947 -0.4989 40690TIP3 H292970 10.125 10.501 1.506 -0.2266 -1.2403 -0.5698 40691TIP3 OH292971 8.874 6.217 10.708 -0.3497 0.2330 0.4441 40691TIP3 H192972 8.919 6.278 10.766 -0.0122 -0.3773 0.8380 40691TIP3 H292973 8.869 6.263 10.624 2.4324 -0.2429 -0.0890 40692TIP3 OH292974 11.938 2.970 5.316 -0.3636 -0.2886 -0.1758 40692TIP3 H192975 11.963 3.061 5.296 -0.0558 -0.4409 -0.4850 40692TIP3 H292976 11.894 2.939 5.237 0.4064 -0.7262 -0.4453 40693TIP3 OH292977 2.562 0.632 15.346 0.1101 0.3217 0.3679 40693TIP3 H192978 2.643 0.667 15.384 -0.2085 1.0625 0.3874 40693TIP3 H292979 2.492 0.678 15.392 -0.3192 -0.0664 0.1127 40694TIP3 OH292980 2.356 8.368 3.420 -0.1767 -0.2289 1.0464 40694TIP3 H192981 2.344 8.296 3.357 -0.3057 -0.5233 1.4029 40694TIP3 H292982 2.439 8.348 3.462 -0.9735 -1.0607 2.2842 40695TIP3 OH292983 9.812 3.924 5.087 -0.2964 -0.2076 -0.1454 40695TIP3 H192984 9.882 3.873 5.128 0.5264 -1.4514 -2.8953 40695TIP3 H292985 9.852 4.008 5.067 -0.3450 -0.0329 0.4651 40696TIP3 OH292986 8.212 8.881 2.974 0.0525 -0.7040 -0.1063 40696TIP3 H192987 8.291 8.831 2.990 -0.1623 -1.3352 -0.9560 40696TIP3 H292988 8.150 8.849 3.040 0.5712 -0.0282 0.7217 40697TIP3 OH292989 9.653 3.486 2.188 0.0266 0.1287 0.5457 40697TIP3 H192990 9.635 3.557 2.126 -1.9511 -0.2780 0.5833 40697TIP3 H292991 9.571 3.437 2.192 1.0744 -1.6629 1.1825 40698TIP3 OH292992 12.093 3.463 11.517 0.1839 0.3528 0.4216 40698TIP3 H192993 12.081 3.558 11.516 -1.3235 0.2094 1.5217 40698TIP3 H292994 12.060 3.435 11.602 0.3572 -1.1924 0.0161 40699TIP3 OH292995 6.330 5.282 1.440 -0.1211 0.3807 0.2163 40699TIP3 H192996 6.395 5.321 1.498 -0.1325 1.0935 -0.2418 40699TIP3 H292997 6.316 5.347 1.372 -0.2758 -0.3526 -0.4682 40700TIP3 OH292998 11.120 9.510 0.089 -0.4271 -0.1750 0.5036 40700TIP3 H192999 11.168 9.472 0.015 1.4426 -0.6681 1.8924 40700TIP3 H293000 11.107 9.437 0.149 2.5580 1.0280 2.8815 40701TIP3 OH293001 5.057 11.733 1.806 -0.0868 0.0525 0.2266 40701TIP3 H193002 5.100 11.752 1.722 -2.2995 1.1722 -0.7216 40701TIP3 H293003 5.057 11.638 1.812 0.2174 -0.0361 -0.9863 40702TIP3 OH293004 5.658 9.090 9.989 -0.4734 -0.1369 0.4421 40702TIP3 H193005 5.596 9.133 9.930 -0.6747 -1.4512 -0.3390 40702TIP3 H293006 5.703 9.026 9.934 -1.5265 -2.2858 1.9337 40703TIP3 OH293007 3.005 9.649 1.532 -0.0299 -1.0109 0.6419 40703TIP3 H193008 3.036 9.685 1.449 0.1666 -3.2157 -0.3242 40703TIP3 H293009 3.007 9.723 1.593 2.0042 0.1564 -0.7173 40704TIP3 OH293010 11.319 11.096 1.818 -0.5142 -0.3581 0.8324 40704TIP3 H193011 11.258 11.158 1.779 1.0548 0.7079 -0.0041 40704TIP3 H293012 11.392 11.092 1.757 -0.6633 -3.2849 0.6893 40705TIP3 OH293013 0.628 3.324 1.308 0.1502 -0.1187 -0.0795 40705TIP3 H193014 0.646 3.284 1.394 1.3639 1.6423 0.5477 40705TIP3 H293015 0.707 3.308 1.257 -0.4269 -0.8396 -0.7717 40706TIP3 OH293016 4.679 1.671 12.133 -0.4946 -0.3101 0.3961 40706TIP3 H193017 4.679 1.657 12.038 -2.0389 0.2196 0.2943 40706TIP3 H293018 4.772 1.681 12.155 0.0427 -2.2466 -0.7599 40707TIP3 OH293019 2.823 4.370 13.083 0.1820 -0.2181 0.3153 40707TIP3 H193020 2.845 4.424 13.159 -3.3294 1.0537 0.5850 40707TIP3 H293021 2.756 4.310 13.115 1.2302 -2.1858 -0.9746 40708TIP3 OH293022 1.816 7.986 5.841 -0.7477 -0.2426 0.0238 40708TIP3 H193023 1.839 8.078 5.823 1.8766 -0.8551 -0.1472 40708TIP3 H293024 1.828 7.977 5.936 -1.8470 -0.2293 0.1758 40709TIP3 OH293025 2.971 9.437 0.643 0.1809 -0.0341 0.1522 40709TIP3 H193026 2.958 9.366 0.706 -0.4510 -0.0246 0.0383 40709TIP3 H293027 2.911 9.506 0.671 2.4110 1.4376 1.6516 40710TIP3 OH293028 4.460 1.212 2.903 0.4530 0.2224 -0.4745 40710TIP3 H193029 4.554 1.230 2.891 0.6197 -0.8703 -0.9496 40710TIP3 H293030 4.419 1.251 2.825 0.9456 -2.3075 -2.1117 40711TIP3 OH293031 4.979 10.316 12.781 -0.5657 -0.0148 -0.1892 40711TIP3 H193032 4.982 10.369 12.701 -0.1900 1.3618 0.6965 40711TIP3 H293033 4.937 10.235 12.754 -3.7665 1.7468 -1.0697 40712TIP3 OH293034 1.016 6.846 13.128 0.1572 -0.4214 -0.1349 40712TIP3 H193035 1.050 6.933 13.151 -0.8250 -0.2598 0.7375 40712TIP3 H293036 1.061 6.824 13.046 0.6243 0.7867 -0.2193 40713TIP3 OH293037 2.702 3.799 14.741 -0.0221 -0.0870 -0.1461 40713TIP3 H193038 2.671 3.762 14.658 1.1097 0.3123 -0.7664 40713TIP3 H293039 2.758 3.731 14.778 -0.7683 -0.3872 0.4545 40714TIP3 OH293040 10.017 5.847 12.996 -0.1023 -0.0659 -0.2440 40714TIP3 H193041 10.102 5.877 12.964 0.1213 -1.9360 -1.6135 40714TIP3 H293042 9.956 5.917 12.973 0.7729 0.4672 -0.9926 40715TIP3 OH293043 11.082 6.137 4.385 0.7886 -0.0154 0.4306 40715TIP3 H193044 11.035 6.090 4.316 1.3911 0.5004 -0.3525 40715TIP3 H293045 11.017 6.152 4.453 0.6144 -2.1630 0.8113 40716TIP3 OH293046 8.745 11.326 14.904 0.2031 -0.3351 -0.1131 40716TIP3 H193047 8.679 11.263 14.874 -0.4428 -1.5375 3.4537 40716TIP3 H293048 8.817 11.314 14.842 -0.9233 -2.6760 -1.1282 40717TIP3 OH293049 9.345 9.631 12.755 -0.1775 0.0785 -0.6273 40717TIP3 H193050 9.433 9.599 12.733 0.4309 0.9585 0.4287 40717TIP3 H293051 9.308 9.657 12.670 0.7001 -0.0144 -1.0545 40718TIP3 OH293052 10.490 5.507 1.697 0.4550 -0.1104 -0.0668 40718TIP3 H193053 10.478 5.587 1.645 -0.3821 -0.9348 -1.1994 40718TIP3 H293054 10.403 5.487 1.731 0.6610 -0.5371 0.2171 40719TIP3 OH293055 10.818 6.152 2.386 0.1917 0.2741 0.0509 40719TIP3 H193056 10.838 6.073 2.435 1.0416 0.7180 0.4433 40719TIP3 H293057 10.891 6.162 2.324 0.0118 0.6579 -0.1078 40720TIP3 OH293058 1.759 9.644 15.334 -0.3201 0.1247 0.1524 40720TIP3 H193059 1.684 9.607 15.380 0.7085 -0.6915 1.2163 40720TIP3 H293060 1.783 9.578 15.269 -1.6285 1.1779 -1.4896 40721TIP3 OH293061 0.284 8.648 0.211 0.1451 1.1236 -0.1322 40721TIP3 H193062 0.227 8.635 0.136 -0.1248 1.2832 0.0467 40721TIP3 H293063 0.338 8.569 0.215 -0.9454 0.3960 0.4704 40722TIP3 OH293064 5.879 2.500 11.419 0.2264 -0.0371 0.2396 40722TIP3 H193065 5.945 2.431 11.425 1.3137 0.7264 -1.8466 40722TIP3 H293066 5.876 2.538 11.507 0.7351 -1.6939 1.0197 40723TIP3 OH293067 7.850 6.170 11.950 -0.0745 -0.1692 0.5187 40723TIP3 H193068 7.895 6.255 11.949 0.8575 -0.6166 -1.3366 40723TIP3 H293069 7.823 6.157 11.859 0.6201 -2.2400 0.5577 40724TIP3 OH293070 8.113 4.762 0.714 -0.1749 0.0851 0.7971 40724TIP3 H193071 8.151 4.779 0.800 0.2055 -2.3976 1.2066 40724TIP3 H293072 8.026 4.727 0.733 -0.6211 0.7671 0.0879 40725TIP3 OH293073 1.413 6.536 4.845 -0.5874 -0.0332 0.4148 40725TIP3 H193074 1.352 6.598 4.885 0.9237 1.5812 0.3821 40725TIP3 H293075 1.431 6.573 4.759 0.0896 -0.7098 0.2519 40726TIP3 OH293076 2.185 2.062 2.905 0.0662 0.6808 0.3828 40726TIP3 H193077 2.098 2.029 2.927 -0.3370 1.0507 -0.5912 40726TIP3 H293078 2.182 2.155 2.929 -0.9561 1.5269 -2.5942 40727TIP3 OH293079 11.108 8.114 15.160 -0.1808 0.8583 -0.2519 40727TIP3 H193080 11.055 8.134 15.238 0.6271 1.2430 0.2040 40727TIP3 H293081 11.097 8.019 15.148 -0.3455 0.8018 0.2975 40728TIP3 OH293082 2.792 6.322 13.835 0.8668 -0.6802 -0.4245 40728TIP3 H193083 2.748 6.368 13.907 -1.3429 -1.4269 -1.1928 40728TIP3 H293084 2.875 6.292 13.872 1.1683 1.5377 0.8817 40729TIP3 OH293085 1.985 3.869 0.552 -0.4005 -0.0361 -0.3385 40729TIP3 H193086 2.079 3.885 0.568 -0.4283 0.1514 -0.3553 40729TIP3 H293087 1.982 3.780 0.517 -0.3158 -0.3689 0.4843 40730TIP3 OH293088 9.768 1.139 10.906 0.4665 0.0271 0.4191 40730TIP3 H193089 9.864 1.146 10.911 0.4737 0.5617 -0.4048 40730TIP3 H293090 9.737 1.178 10.988 0.9123 0.8075 0.2206 40731TIP3 OH293091 8.776 9.665 3.239 0.5510 -0.1397 -0.0706 40731TIP3 H193092 8.804 9.739 3.294 0.5576 0.4583 -0.8644 40731TIP3 H293093 8.789 9.695 3.149 -2.4109 0.1084 -0.5108 40732TIP3 OH293094 1.326 1.001 0.496 0.2395 -0.2571 0.0776 40732TIP3 H193095 1.314 1.076 0.438 1.8751 0.5088 0.6646 40732TIP3 H293096 1.241 0.989 0.538 -0.8639 -0.5530 -2.1034 40733TIP3 OH293097 8.119 8.363 1.208 0.1083 0.1870 0.4529 40733TIP3 H193098 8.206 8.403 1.208 0.4964 -0.6460 0.1052 40733TIP3 H293099 8.135 8.270 1.193 -0.8953 0.1266 -0.3390 40734TIP3 OH293100 5.463 9.340 9.954 -0.1479 -0.3865 0.0275 40734TIP3 H193101 5.370 9.339 9.932 -0.2410 -2.4610 0.2741 40734TIP3 H293102 5.506 9.293 9.882 0.5127 -0.6408 0.5686 40735TIP3 OH293103 5.631 8.664 5.180 -0.1346 -0.1415 0.3722 40735TIP3 H193104 5.709 8.608 5.178 -0.4366 -0.5527 -0.0076 40735TIP3 H293105 5.662 8.749 5.148 -0.1272 -0.6706 -1.0966 40736TIP3 OH293106 6.850 10.530 3.645 -0.5711 -0.0629 -0.1833 40736TIP3 H193107 6.764 10.572 3.644 -0.5605 0.1305 2.1912 40736TIP3 H293108 6.884 10.546 3.733 1.3447 -1.2917 -0.6325 40737TIP3 OH293109 3.744 5.838 1.057 -0.0555 0.1552 -0.1185 40737TIP3 H193110 3.667 5.855 1.002 -0.0210 -0.3779 -0.3422 40737TIP3 H293111 3.818 5.869 1.005 0.2163 -2.3397 -1.3994 40738TIP3 OH293112 8.900 5.193 1.690 -0.4608 -0.4561 0.5061 40738TIP3 H193113 8.949 5.187 1.772 -0.5885 1.4641 0.7655 40738TIP3 H293114 8.966 5.183 1.622 -0.4520 -2.8380 0.7720 40739TIP3 OH293115 6.467 11.461 11.313 -0.4090 0.0502 -0.3347 40739TIP3 H193116 6.399 11.456 11.380 1.2463 -2.0687 1.3217 40739TIP3 H293117 6.458 11.380 11.263 0.8290 -0.2526 -0.1047 40740TIP3 OH293118 9.717 0.171 4.602 0.1299 0.3475 0.3511 40740TIP3 H193119 9.699 0.147 4.511 0.1682 0.3158 0.3511 40740TIP3 H293120 9.641 0.222 4.630 -0.3927 -0.5803 0.6528 40741TIP3 OH293121 2.161 4.343 1.322 0.1787 0.5050 -0.2471 40741TIP3 H193122 2.096 4.281 1.355 0.2433 1.1736 1.2021 40741TIP3 H293123 2.165 4.325 1.228 0.8203 -2.2306 0.2295 40742TIP3 OH293124 7.578 10.871 12.772 0.5939 -0.3737 -0.2863 40742TIP3 H193125 7.568 10.776 12.763 -2.3229 -0.0533 -1.9381 40742TIP3 H293126 7.570 10.904 12.683 0.0062 1.5108 0.4194 40743TIP3 OH293127 11.826 12.035 13.859 0.4284 0.6149 -0.0831 40743TIP3 H193128 11.902 12.019 13.804 3.1724 -0.5467 3.6383 40743TIP3 H293129 11.793 11.947 13.879 1.0666 0.8038 1.9938 40744TIP3 OH293130 11.311 11.688 3.875 0.1242 0.1547 0.1718 40744TIP3 H193131 11.337 11.601 3.904 1.4621 1.3189 2.7381 40744TIP3 H293132 11.250 11.719 3.942 0.7561 1.6949 0.0898 40745TIP3 OH293133 0.640 9.333 12.443 0.2406 0.2249 0.1053 40745TIP3 H193134 0.614 9.422 12.467 -0.3792 0.4920 -1.4316 40745TIP3 H293135 0.590 9.277 12.503 -0.9684 0.8579 -0.2757 40746TIP3 OH293136 8.973 2.257 10.394 -0.6517 0.7598 0.6222 40746TIP3 H193137 8.911 2.209 10.449 0.5888 0.2801 1.6491 40746TIP3 H293138 9.059 2.230 10.426 0.0891 1.9698 -0.2735 40747TIP3 OH293139 0.380 0.583 14.253 -0.6071 0.2905 0.0409 40747TIP3 H193140 0.366 0.552 14.163 0.1285 0.9731 -0.3240 40747TIP3 H293141 0.351 0.674 14.252 -0.2523 0.4084 0.4037 40748TIP3 OH293142 7.522 4.407 0.652 -0.0857 -0.2961 -0.5006 40748TIP3 H193143 7.498 4.487 0.605 0.4328 0.4147 0.4113 40748TIP3 H293144 7.608 4.385 0.618 -0.1562 -0.3738 -0.6293 40749TIP3 OH293145 5.604 4.355 5.183 -0.2669 0.4235 -0.1040 40749TIP3 H193146 5.606 4.270 5.138 -0.1492 0.6627 -0.5540 40749TIP3 H293147 5.671 4.407 5.138 -0.5476 0.8518 -0.0253 40750TIP3 OH293148 9.236 2.162 10.372 -0.1200 -0.7791 0.3505 40750TIP3 H193149 9.253 2.215 10.295 -2.0099 1.5556 1.4255 40750TIP3 H293150 9.306 2.184 10.433 -0.2099 -0.4921 0.3454 40751TIP3 OH293151 10.218 7.599 11.027 -0.3788 0.0007 0.2517 40751TIP3 H193152 10.274 7.619 11.102 -0.5899 1.3348 0.0788 40751TIP3 H293153 10.272 7.619 10.950 -1.2329 1.8831 0.0841 40752TIP3 OH293154 0.742 1.868 2.619 -0.5565 0.1256 0.0728 40752TIP3 H193155 0.808 1.805 2.648 -0.1725 1.2351 1.7196 40752TIP3 H293156 0.707 1.830 2.538 1.2065 -1.0951 -0.1717 40753TIP3 OH293157 6.475 7.255 13.228 0.1533 -0.9600 -0.1620 40753TIP3 H193158 6.394 7.268 13.178 -1.2768 -2.5434 1.5762 40753TIP3 H293159 6.512 7.174 13.193 1.3451 0.0303 -1.3128 40754TIP3 OH293160 4.921 1.347 0.561 0.1918 0.0973 -0.5111 40754TIP3 H193161 4.850 1.411 0.561 0.4588 0.4191 -1.4090 40754TIP3 H293162 4.961 1.355 0.647 -1.1748 -0.4642 0.2054 40755TIP3 OH293163 10.264 4.258 14.931 0.6017 -0.1418 -0.5106 40755TIP3 H193164 10.327 4.202 14.886 0.2286 -1.4104 0.4973 40755TIP3 H293165 10.184 4.205 14.936 -0.0317 0.8121 -0.2858 40756TIP3 OH293166 4.039 0.391 14.706 0.1063 -0.0929 0.0621 40756TIP3 H193167 3.988 0.319 14.670 0.4072 0.1923 -0.9866 40756TIP3 H293168 4.128 0.377 14.672 0.1621 0.7691 -0.1807 40757TIP3 OH293169 2.864 9.303 13.841 0.5804 0.7184 -0.7881 40757TIP3 H193170 2.843 9.307 13.934 2.2269 2.1723 -0.4287 40757TIP3 H293171 2.841 9.389 13.807 0.2185 0.2780 -1.7007 40758TIP3 OH293172 3.535 6.304 14.162 0.4451 -0.4052 -0.4256 40758TIP3 H193173 3.515 6.302 14.256 1.9457 1.2451 -0.0219 40758TIP3 H293174 3.608 6.242 14.153 0.3847 -0.4689 -0.4732 40759TIP3 OH293175 8.429 2.439 0.124 -0.2932 -0.0587 -0.0879 40759TIP3 H193176 8.456 2.376 0.058 1.4392 -0.1385 0.6342 40759TIP3 H293177 8.362 2.394 0.175 -0.4074 -0.6250 -0.7372 40760TIP3 OH293178 5.187 9.021 14.076 -0.4911 0.2680 -0.1163 40760TIP3 H193179 5.274 8.997 14.107 -0.0936 -0.5855 -1.7547 40760TIP3 H293180 5.174 9.111 14.107 1.3894 0.7553 -0.6226 40761TIP3 OH293181 0.371 11.932 15.201 -0.3048 -0.0112 0.3999 40761TIP3 H193182 0.344 11.976 15.120 0.5899 1.6818 0.9660 40761TIP3 H293183 0.465 11.950 15.207 -0.2839 -0.4753 1.6142 40762TIP3 OH293184 4.696 3.783 1.074 -0.2409 0.1102 0.1291 40762TIP3 H193185 4.785 3.813 1.055 -0.5938 0.9211 -0.2797 40762TIP3 H293186 4.677 3.719 1.005 0.9704 -2.0625 1.7085 40763TIP3 OH293187 3.196 10.157 4.310 -0.1930 -0.1202 0.6291 40763TIP3 H193188 3.230 10.116 4.231 -0.7458 -1.4177 1.0369 40763TIP3 H293189 3.126 10.099 4.339 -0.3246 0.5891 1.8077 40764TIP3 OH293190 5.631 2.174 14.549 0.4207 0.1617 0.0889 40764TIP3 H193191 5.551 2.167 14.601 0.9915 0.9647 1.1099 40764TIP3 H293192 5.696 2.210 14.609 1.8499 -1.4178 -0.4295 40765TIP3 OH293193 7.324 5.367 2.502 0.1725 -0.3945 -0.0280 40765TIP3 H193194 7.356 5.277 2.502 2.1402 0.1632 2.4610 40765TIP3 H293195 7.232 5.360 2.527 -0.3000 -1.7689 -1.9352 40766TIP3 OH293196 7.585 10.735 13.133 0.2047 -0.6693 0.7105 40766TIP3 H193197 7.550 10.703 13.050 1.7436 -1.5649 0.3763 40766TIP3 H293198 7.519 10.798 13.164 -0.0475 0.2705 -1.5428 40767TIP3 OH293199 0.005 1.432 5.322 0.8412 0.0054 -0.5374 40767TIP3 H193200 0.100 1.424 5.317 0.9269 1.1132 -1.1420 40767TIP3 H293201 12.102 1.448 5.231 0.2487 1.1985 -0.1683 40768TIP3 OH293202 9.791 1.366 3.993 -1.0509 0.0714 -0.5963 40768TIP3 H193203 9.844 1.445 4.001 -0.6367 -0.2823 0.2971 40768TIP3 H293204 9.818 1.325 3.911 0.7468 -0.5894 0.2844 40769TIP3 OH293205 7.722 11.447 4.332 0.1508 -0.1128 -0.0804 40769TIP3 H193206 7.702 11.369 4.280 0.8862 -0.0788 -0.4231 40769TIP3 H293207 7.658 11.512 4.302 1.6119 0.4418 -2.1854 40770TIP3 OH293208 3.047 6.698 14.329 0.0907 0.3866 0.3170 40770TIP3 H193209 3.120 6.639 14.348 -0.1484 0.2986 1.0050 40770TIP3 H293210 3.085 6.786 14.337 -0.2766 0.3919 2.5417 40771TIP3 OH293211 3.196 8.139 13.869 0.0919 0.5071 0.2234 40771TIP3 H193212 3.288 8.112 13.863 -0.1720 -0.3472 -0.0976 40771TIP3 H293213 3.158 8.079 13.934 -0.5743 -0.1338 -0.7338 40772TIP3 OH293214 11.611 8.815 15.043 0.0963 -0.7452 -0.0687 40772TIP3 H193215 11.663 8.823 15.122 2.4853 -0.8534 -1.5289 40772TIP3 H293216 11.628 8.726 15.012 0.9843 -0.0186 -1.8104 40773TIP3 OH293217 1.232 2.992 3.102 -0.2586 -0.3317 0.0602 40773TIP3 H193218 1.166 3.025 3.163 0.1041 -1.9245 1.3924 40773TIP3 H293219 1.189 2.917 3.059 0.3270 -0.7396 0.1832 40774TIP3 OH293220 4.489 11.342 2.811 0.4098 0.8364 0.4422 40774TIP3 H193221 4.436 11.272 2.850 -1.4167 0.6286 -2.0680 40774TIP3 H293222 4.537 11.380 2.884 -1.1833 -0.7748 2.4774 40775TIP3 OH293223 11.491 9.796 1.514 0.2715 0.5313 -0.4929 40775TIP3 H193224 11.415 9.854 1.507 0.0800 0.3791 0.2079 40775TIP3 H293225 11.541 9.829 1.588 -0.9863 -1.4322 1.3725 40776TIP3 OH293226 8.383 10.783 11.655 0.0639 0.3136 -0.1468 40776TIP3 H193227 8.338 10.848 11.708 0.3356 1.2298 -1.0069 40776TIP3 H293228 8.476 10.797 11.674 0.0785 -0.4901 0.4057 40777TIP3 OH293229 9.718 0.307 4.169 0.1650 -0.0929 0.4118 40777TIP3 H193230 9.660 0.239 4.135 -1.6998 1.5566 0.1416 40777TIP3 H293231 9.784 0.318 4.101 -1.5539 0.7666 -1.2086 40778TIP3 OH293232 6.417 7.049 5.270 -0.0140 0.3770 0.4729 40778TIP3 H193233 6.367 7.123 5.305 1.0355 1.1913 0.3037 40778TIP3 H293234 6.506 7.063 5.302 0.1402 -1.0204 0.7407 40779TIP3 OH293235 2.178 11.961 14.558 0.9279 -0.3135 0.0737 40779TIP3 H193236 2.259 11.951 14.608 1.3846 2.6314 0.1167 40779TIP3 H293237 2.206 11.952 14.467 0.9254 -1.2085 0.1529 40780TIP3 OH293238 0.887 6.170 0.119 -0.3119 -0.0417 -0.1991 40780TIP3 H193239 0.853 6.216 0.195 -1.3735 -3.0141 1.2744 40780TIP3 H293240 0.979 6.198 0.113 -0.4589 0.9694 1.5772 40781TIP3 OH293241 8.837 4.068 3.599 0.1409 0.1992 -0.1619 40781TIP3 H193242 8.876 4.085 3.514 0.8311 0.0960 0.1247 40781TIP3 H293243 8.753 4.114 3.597 0.5915 1.0288 -0.5308 40782TIP3 OH293244 3.915 0.122 9.565 -0.2518 -0.1178 -0.1255 40782TIP3 H193245 3.860 0.152 9.493 0.9485 2.3732 -0.1095 40782TIP3 H293246 4.000 0.104 9.525 -0.7038 -3.0197 0.0102 40783TIP3 OH293247 6.662 1.195 2.577 0.3619 0.3972 -0.3400 40783TIP3 H193248 6.575 1.234 2.587 -0.0189 -0.3904 -0.4885 40783TIP3 H293249 6.651 1.129 2.509 1.3305 0.9927 -1.0905 40784TIP3 OH293250 5.889 1.269 14.165 0.2660 0.2551 0.1296 40784TIP3 H193251 5.820 1.202 14.167 0.5500 -0.0334 1.3255 40784TIP3 H293252 5.970 1.219 14.163 0.4584 0.5937 -0.8506 40785TIP3 OH293253 0.459 3.768 5.950 0.2482 0.1610 -0.6499 40785TIP3 H193254 0.421 3.838 5.896 1.1181 2.1325 1.1478 40785TIP3 H293255 0.554 3.783 5.945 0.4108 -0.4796 0.2750 40786TIP3 OH293256 2.286 1.698 1.039 -0.1807 0.0476 0.2842 40786TIP3 H193257 2.226 1.629 1.066 0.1714 0.7828 3.2854 40786TIP3 H293258 2.373 1.665 1.062 0.5026 -0.3031 -2.4435 40787TIP3 OH293259 10.209 10.786 3.195 0.2715 0.3140 -0.3927 40787TIP3 H193260 10.304 10.776 3.194 0.3786 1.3196 -0.7561 40787TIP3 H293261 10.186 10.816 3.107 -0.0180 2.9972 0.5124 40788TIP3 OH293262 10.185 10.660 9.980 0.1615 0.0507 -0.5453 40788TIP3 H193263 10.196 10.573 9.940 -0.5748 0.1056 -0.8772 40788TIP3 H293264 10.235 10.719 9.923 -0.0531 -0.0220 -0.8073 40789TIP3 OH293265 11.534 9.327 14.565 -0.2360 0.2340 -0.3971 40789TIP3 H193266 11.481 9.365 14.494 -2.0426 -2.3519 -0.5649 40789TIP3 H293267 11.542 9.398 14.629 0.0716 2.1451 -2.4208 40790TIP3 OH293268 4.521 10.577 14.192 -0.1485 0.0348 -0.0092 40790TIP3 H193269 4.532 10.482 14.195 -0.5245 0.0034 1.0588 40790TIP3 H293270 4.438 10.592 14.238 0.3365 0.9361 0.6124 40791TIP3 OH293271 4.907 5.490 11.436 -0.5787 -0.2456 0.3533 40791TIP3 H193272 4.848 5.554 11.396 -2.0837 -0.8792 1.4475 40791TIP3 H293273 4.953 5.538 11.504 0.2665 0.2687 -0.5471 40792TIP3 OH293274 6.276 8.878 2.963 -0.2577 -0.2269 0.2078 40792TIP3 H193275 6.219 8.878 2.886 -0.1655 1.5772 0.0893 40792TIP3 H293276 6.329 8.799 2.954 -2.4043 -1.7466 0.1009 40793TIP3 OH293277 9.374 1.102 13.115 -0.4902 0.5667 -0.3615 40793TIP3 H193278 9.307 1.116 13.182 0.7581 0.5484 0.9375 40793TIP3 H293279 9.413 1.018 13.137 0.3575 0.8490 -0.7501 40794TIP3 OH293280 2.851 3.234 12.410 -0.5849 0.1266 -0.0491 40794TIP3 H193281 2.809 3.183 12.479 -1.5851 -1.3638 -1.6756 40794TIP3 H293282 2.800 3.315 12.406 -0.9805 -0.0920 0.4461 40795TIP3 OH293283 3.788 0.717 2.506 0.6274 -0.0341 0.4902 40795TIP3 H193284 3.707 0.767 2.509 1.4202 1.3028 0.4118 40795TIP3 H293285 3.760 0.626 2.495 -0.8146 0.6293 -2.1936 40796TIP3 OH293286 4.521 11.966 0.622 -0.4113 -0.1392 -0.1902 40796TIP3 H193287 4.597 11.961 0.679 -0.7782 -0.6671 0.2563 40796TIP3 H293288 4.557 11.963 0.533 0.1468 0.5230 0.0105 40797TIP3 OH293289 8.312 2.907 5.234 -0.3769 -0.9785 -0.0654 40797TIP3 H193290 8.244 2.950 5.287 -1.4516 -3.2534 0.5076 40797TIP3 H293291 8.263 2.864 5.164 0.7813 -0.3264 -1.2971 40798TIP3 OH293292 0.847 1.772 1.037 -0.1358 -0.0966 -0.0266 40798TIP3 H193293 0.939 1.758 1.016 -0.1171 2.6892 -2.5294 40798TIP3 H293294 0.848 1.829 1.114 0.1926 -0.7798 0.4776 40799TIP3 OH293295 11.616 2.473 5.042 0.4637 -0.7628 -0.4627 40799TIP3 H193296 11.597 2.478 5.136 -0.8680 0.8623 -0.7754 40799TIP3 H293297 11.687 2.535 5.028 -0.9142 0.8015 -0.8468 40800TIP3 OH293298 11.399 5.663 2.185 -0.0813 -0.5812 -0.1226 40800TIP3 H193299 11.451 5.644 2.107 0.5147 -0.7786 0.3165 40800TIP3 H293300 11.382 5.577 2.223 -3.2703 -0.8521 -1.8178 40801TIP3 OH293301 10.243 0.790 0.987 -0.0810 -0.2459 -0.0573 40801TIP3 H193302 10.249 0.787 0.892 -1.4831 -2.1577 -0.1475 40801TIP3 H293303 10.331 0.769 1.018 0.6671 1.4761 -0.8649 40802TIP3 OH293304 0.408 0.769 1.259 -0.1731 -0.5438 0.1580 40802TIP3 H193305 0.333 0.812 1.299 0.3186 -2.2309 3.1796 40802TIP3 H293306 0.372 0.689 1.219 -0.2456 -0.3261 -0.2199 40803TIP3 OH293307 0.142 4.034 12.446 -0.0274 -0.2680 0.7545 40803TIP3 H193308 0.047 4.041 12.448 0.0239 2.3006 -0.7255 40803TIP3 H293309 0.159 3.958 12.390 -1.2731 0.3813 -0.5815 40804TIP3 OH293310 3.522 11.304 15.442 0.2694 -0.2635 -0.2708 40804TIP3 H193311 3.610 11.323 15.410 -0.2010 0.9982 -0.8808 40804TIP3 H293312 3.471 11.284 15.363 -0.1230 -0.4130 0.0175 40805TIP3 OH293313 2.885 4.065 14.518 -0.1464 -0.3323 0.2647 40805TIP3 H193314 2.868 4.138 14.578 -0.5020 0.9759 -1.3557 40805TIP3 H293315 2.974 4.082 14.486 -0.1605 -0.7164 0.0256 40806TIP3 OH293316 2.214 11.562 2.982 -0.1363 0.0091 -0.4922 40806TIP3 H193317 2.120 11.549 2.996 -0.3345 0.8688 -0.9771 40806TIP3 H293318 2.224 11.657 2.976 1.0723 0.0648 1.5882 40807TIP3 OH293319 1.367 11.538 14.004 -0.7982 -0.5431 -0.1332 40807TIP3 H193320 1.431 11.522 14.073 -1.4018 0.1940 0.6221 40807TIP3 H293321 1.415 11.588 13.938 -0.7491 0.6139 0.7466 40808TIP3 OH293322 0.267 5.407 11.092 0.4616 -0.1731 -0.0145 40808TIP3 H193323 0.237 5.491 11.055 2.3496 -0.1722 -1.7427 40808TIP3 H293324 0.242 5.343 11.026 -1.2301 -1.0947 1.4315 40809TIP3 OH293325 8.011 7.963 9.922 0.4145 -0.3358 0.1499 40809TIP3 H193326 7.994 7.911 10.000 -0.6602 0.3071 0.3677 40809TIP3 H293327 7.925 7.992 9.893 0.9709 1.5442 0.2176 40810TIP3 OH293328 11.059 0.318 3.356 0.2275 -0.1024 0.0922 40810TIP3 H193329 11.028 0.235 3.392 0.9123 -0.8444 -0.9956 40810TIP3 H293330 11.002 0.384 3.396 0.8052 -0.8783 2.3811 40811TIP3 OH293331 8.669 9.694 4.480 -0.5642 0.5998 0.2299 40811TIP3 H193332 8.625 9.681 4.396 1.4495 -1.4333 -0.6318 40811TIP3 H293333 8.724 9.771 4.467 3.1084 -2.0582 -2.0881 40812TIP3 OH293334 0.259 7.273 1.749 -0.2249 0.2552 -0.1599 40812TIP3 H193335 0.307 7.259 1.831 0.2651 1.9683 -0.1122 40812TIP3 H293336 0.267 7.190 1.701 0.5819 -0.3312 0.9580 40813TIP3 OH293337 1.057 1.770 0.713 0.3643 -0.1296 0.1553 40813TIP3 H193338 1.008 1.720 0.779 -0.5481 2.9658 2.0061 40813TIP3 H293339 1.149 1.752 0.733 0.0796 -0.1031 1.5684 40814TIP3 OH293340 6.806 9.870 12.578 -0.2331 0.0456 0.1990 40814TIP3 H193341 6.741 9.811 12.617 -1.3771 2.2014 1.7669 40814TIP3 H293342 6.826 9.831 12.493 -1.2843 -2.3030 0.9527 40815TIP3 OH293343 2.495 5.604 13.517 -0.2959 0.1402 -0.1359 40815TIP3 H193344 2.528 5.688 13.547 0.7467 0.0695 -0.9960 40815TIP3 H293345 2.429 5.579 13.582 -0.6141 1.5928 0.1378 40816TIP3 OH293346 11.993 4.972 2.825 0.7184 0.0313 0.1505 40816TIP3 H193347 12.087 4.959 2.828 0.6252 -0.5944 0.4203 40816TIP3 H293348 11.981 5.065 2.845 1.2622 0.0562 0.3719 40817TIP3 OH293349 8.644 2.240 1.212 0.6942 -0.7309 -0.1826 40817TIP3 H193350 8.734 2.229 1.243 1.3015 -0.4259 -1.7757 40817TIP3 H293351 8.621 2.331 1.234 0.5524 -0.9638 0.7013 40818TIP3 OH293352 3.319 0.982 13.179 0.7239 -0.4945 -0.0450 40818TIP3 H193353 3.293 0.903 13.132 -0.3788 0.1246 -0.5331 40818TIP3 H293354 3.414 0.974 13.189 0.8467 -1.1757 -1.4118 40819TIP3 OH293355 0.040 3.304 2.385 0.7186 0.4792 0.1002 40819TIP3 H193356 0.124 3.313 2.338 0.2057 0.9384 -0.7588 40819TIP3 H293357 0.017 3.212 2.375 0.6668 0.5489 -0.4694 40820TIP3 OH293358 7.868 0.840 0.936 -0.3709 0.6394 -0.0884 40820TIP3 H193359 7.916 0.763 0.906 1.0645 1.2256 0.6175 40820TIP3 H293360 7.850 0.823 1.029 0.3537 1.3401 0.1880 40821TIP3 OH293361 2.674 11.531 10.990 -0.1799 0.6391 0.3529 40821TIP3 H193362 2.581 11.514 11.003 -0.3625 0.7677 -0.6448 40821TIP3 H293363 2.713 11.445 10.973 0.2403 0.3367 2.5903 40822TIP3 OH293364 10.420 9.478 13.604 -0.4777 -0.2474 0.0220 40822TIP3 H193365 10.353 9.547 13.600 -0.7321 -0.4358 0.9468 40822TIP3 H293366 10.381 9.409 13.657 0.0214 -0.8515 -0.3736 40823TIP3 OH293367 9.414 11.216 10.996 -0.4069 0.7986 -0.8341 40823TIP3 H193368 9.347 11.269 10.953 -1.6461 0.7374 0.9095 40823TIP3 H293369 9.365 11.148 11.043 1.0038 -0.3562 -0.9504 40824TIP3 OH293370 10.021 1.031 11.343 -0.1055 0.0177 0.2023 40824TIP3 H193371 10.012 1.081 11.424 -0.6403 -1.7017 1.2670 40824TIP3 H293372 10.114 1.011 11.337 -0.0159 0.4231 0.2046 40825TIP3 OH293373 1.169 7.536 12.658 -1.1273 -0.0440 -0.2292 40825TIP3 H193374 1.219 7.485 12.722 -0.7912 0.4664 -0.0835 40825TIP3 H293375 1.111 7.590 12.711 -0.5740 0.6651 -0.3456 40826TIP3 OH293376 2.848 10.974 5.945 0.0252 -0.8826 0.4849 40826TIP3 H193377 2.910 11.039 5.911 0.2144 0.4895 3.2276 40826TIP3 H293378 2.820 10.926 5.867 -0.0526 2.3815 -1.7014 40827TIP3 OH293379 7.630 2.323 13.872 -0.3709 0.1869 -0.5220 40827TIP3 H193380 7.589 2.367 13.947 0.8724 1.3149 -0.4639 40827TIP3 H293381 7.718 2.360 13.867 0.1445 -1.0705 -1.5526 40828TIP3 OH293382 0.960 10.162 11.177 -0.1394 -0.3040 0.0292 40828TIP3 H193383 0.987 10.095 11.113 -0.8026 -1.5184 0.9684 40828TIP3 H293384 0.901 10.219 11.129 1.0512 0.0850 -1.0082 40829TIP3 OH293385 8.965 3.914 4.324 -0.3779 -0.2845 0.3946 40829TIP3 H193386 9.027 3.972 4.369 -0.2161 -0.1659 0.0239 40829TIP3 H293387 8.934 3.965 4.249 -2.1651 0.2630 1.4605 40830TIP3 OH293388 1.083 5.592 9.948 -0.1173 0.6385 -0.1380 40830TIP3 H193389 0.991 5.607 9.923 -1.1112 -2.7528 0.9308 40830TIP3 H293390 1.105 5.508 9.908 1.8602 0.4544 1.2132 40831TIP3 OH293391 9.860 1.662 2.515 -0.0066 -0.1057 0.4018 40831TIP3 H193392 9.800 1.588 2.522 -0.4744 0.2714 0.4026 40831TIP3 H293393 9.916 1.641 2.441 -0.9972 0.1483 -0.4403 40832TIP3 OH293394 1.466 11.712 5.229 -0.2080 -0.4633 0.4697 40832TIP3 H193395 1.399 11.727 5.296 0.0159 -0.7192 0.7543 40832TIP3 H293396 1.449 11.623 5.198 0.7041 -0.9695 1.3617 40833TIP3 OH293397 3.871 5.534 12.370 -0.4609 0.8271 -0.4515 40833TIP3 H193398 3.848 5.441 12.376 1.2343 0.4290 0.4581 40833TIP3 H293399 3.959 5.535 12.331 -0.2567 2.0239 -0.0081 40834TIP3 OH293400 1.828 11.614 14.393 -0.6094 -0.4380 -0.2515 40834TIP3 H193401 1.815 11.575 14.479 2.9850 -0.4396 0.4671 40834TIP3 H293402 1.811 11.707 14.406 -0.5333 -0.5073 0.3502 40835TIP3 OH293403 0.565 1.342 12.034 -0.3157 0.4910 -0.7586 40835TIP3 H193404 0.530 1.357 11.946 0.3594 1.0597 -0.9323 40835TIP3 H293405 0.576 1.429 12.071 -1.4219 0.2436 0.2355 40836TIP3 OH293406 11.419 0.246 4.065 0.7321 0.1863 0.0226 40836TIP3 H193407 11.509 0.213 4.060 0.1931 -1.1906 -1.7451 40836TIP3 H293408 11.413 0.308 3.992 0.0509 -0.2590 -0.2979 40837TIP3 OH293409 7.905 8.919 1.020 0.0818 0.3233 0.2763 40837TIP3 H193410 7.962 8.842 1.013 -1.1943 -0.7567 1.2972 40837TIP3 H293411 7.887 8.944 0.929 -2.9561 -3.2924 -0.3645 40838TIP3 OH293412 11.506 3.503 4.401 -0.1090 0.0464 0.5896 40838TIP3 H193413 11.590 3.463 4.376 -0.5148 -1.4153 1.4646 40838TIP3 H293414 11.475 3.545 4.321 1.6975 1.0643 0.3781 40839TIP3 OH293415 6.206 4.884 15.037 -0.4727 -0.6455 -0.2057 40839TIP3 H193416 6.177 4.917 14.952 0.5496 -2.3235 -1.2400 40839TIP3 H293417 6.194 4.959 15.096 0.9124 1.3361 -2.2445 40840TIP3 OH293418 4.256 0.138 1.290 0.5069 0.2219 0.1528 40840TIP3 H193419 4.173 0.179 1.264 -0.0670 -0.4125 0.9428 40840TIP3 H293420 4.239 0.044 1.283 0.7344 0.0548 1.5656 40841TIP3 OH293421 2.368 4.894 11.956 -0.2205 0.3235 0.2801 40841TIP3 H193422 2.319 4.861 11.881 0.6688 1.3284 -0.7894 40841TIP3 H293423 2.424 4.820 11.982 -0.3848 0.0307 -0.1809 40842TIP3 OH293424 11.064 3.310 2.497 -0.5630 0.1808 -0.4136 40842TIP3 H193425 10.983 3.360 2.485 -1.5997 -1.2139 0.3488 40842TIP3 H293426 11.128 3.374 2.527 -1.4288 1.2916 -0.8733 40843TIP3 OH293427 0.908 9.432 10.182 0.1067 0.5369 0.0360 40843TIP3 H193428 0.925 9.400 10.093 -0.1439 -0.0212 0.1884 40843TIP3 H293429 0.950 9.367 10.239 0.2186 0.8638 0.3265 40844TIP3 OH293430 7.013 11.637 13.476 -0.1185 0.6605 0.1653 40844TIP3 H193431 7.077 11.705 13.454 -0.1045 0.5603 -0.1063 40844TIP3 H293432 7.066 11.561 13.500 -0.1301 0.4509 -0.4499 40845TIP3 OH293433 5.187 2.903 9.993 -0.1655 -0.4069 -0.4752 40845TIP3 H193434 5.184 2.885 9.899 -1.7751 -0.1102 -0.5143 40845TIP3 H293435 5.273 2.943 10.007 -0.3723 0.7080 -2.0617 40846TIP3 OH293436 0.163 5.637 10.953 -0.6326 0.1923 -0.2371 40846TIP3 H193437 0.071 5.612 10.947 -0.5550 -0.6240 1.4241 40846TIP3 H293438 0.161 5.732 10.961 -1.3622 0.1345 0.3384 40847TIP3 OH293439 3.028 10.738 5.613 0.8410 -0.1398 0.1186 40847TIP3 H193440 2.967 10.806 5.586 -0.1696 -1.0943 -0.0883 40847TIP3 H293441 3.051 10.693 5.532 -0.2223 -1.4143 0.4979 40848TIP3 OH293442 3.146 5.212 0.255 -0.0188 0.2258 0.5386 40848TIP3 H193443 3.226 5.187 0.302 0.8578 -0.0284 -1.0089 40848TIP3 H293444 3.075 5.195 0.317 0.5888 -4.7085 0.2689 40849TIP3 OH293445 11.467 1.929 10.260 0.6492 -0.6378 -0.2087 40849TIP3 H193446 11.438 1.989 10.328 -0.3130 0.8733 -1.8609 40849TIP3 H293447 11.452 1.841 10.297 0.9002 0.1017 1.7692 40850TIP3 OH293448 1.075 0.290 4.759 0.5248 0.0188 -0.1626 40850TIP3 H193449 0.997 0.315 4.707 0.3549 -1.0336 -0.4333 40850TIP3 H293450 1.071 0.195 4.763 2.9842 -0.2699 -2.0723 40851TIP3 OH293451 5.991 7.897 12.618 0.6027 -0.5077 -0.5675 40851TIP3 H193452 5.945 7.885 12.535 -1.9931 -1.5416 0.8932 40851TIP3 H293453 5.966 7.821 12.670 1.6409 0.4238 1.3905 40852TIP3 OH293454 0.275 1.399 5.686 -0.1288 0.4317 -0.3970 40852TIP3 H193455 0.293 1.306 5.676 2.3675 0.3514 2.8173 40852TIP3 H293456 0.360 1.441 5.673 -0.3096 1.7342 1.9402 40853TIP3 OH293457 0.916 8.050 14.523 0.3000 0.3437 -0.2578 40853TIP3 H193458 0.821 8.045 14.511 0.5359 -1.6601 -1.7712 40853TIP3 H293459 0.928 8.041 14.618 -1.0226 1.4562 0.0556 40854TIP3 OH293460 3.629 4.929 14.514 0.0420 -0.0825 -0.2759 40854TIP3 H193461 3.641 4.971 14.599 -1.1204 0.2851 -0.2673 40854TIP3 H293462 3.711 4.884 14.497 0.6163 0.6034 0.6176 40855TIP3 OH293463 11.966 5.784 14.492 0.3462 -0.4748 -0.4717 40855TIP3 H193464 12.020 5.844 14.543 0.4693 -0.4172 -0.6698 40855TIP3 H293465 11.999 5.791 14.403 -1.4974 1.3244 -1.0797 40856TIP3 OH293466 1.636 9.717 3.932 0.2590 0.4037 -0.5467 40856TIP3 H193467 1.634 9.770 4.012 -0.7822 0.1390 -0.3817 40856TIP3 H293468 1.667 9.631 3.960 1.3221 0.7162 -0.7026 40857TIP3 OH293469 0.024 4.561 2.156 -0.1989 0.1396 -0.2868 40857TIP3 H193470 0.021 4.654 2.178 2.3635 0.2619 -0.1285 40857TIP3 H293471 0.085 4.523 2.219 0.3819 -1.2529 -1.6159 40858TIP3 OH293472 3.844 10.326 3.883 0.0901 0.1041 -0.5805 40858TIP3 H193473 3.792 10.252 3.912 0.4937 0.1464 0.2730 40858TIP3 H293474 3.858 10.379 3.962 -4.0074 3.5876 -1.7567 40859TIP3 OH293475 2.173 9.943 10.163 0.1508 -0.2300 -0.6893 40859TIP3 H193476 2.226 9.973 10.237 -1.3061 0.2555 0.1975 40859TIP3 H293477 2.222 9.870 10.127 0.9260 -0.4491 0.7298 40860TIP3 OH293478 3.270 1.549 4.523 0.0081 -0.3846 0.1450 40860TIP3 H193479 3.224 1.624 4.562 -0.0017 0.9790 -2.2744 40860TIP3 H293480 3.232 1.542 4.435 1.3224 -2.0909 -0.3210 40861TIP3 OH293481 0.050 5.512 14.514 0.0701 0.4631 0.2477 40861TIP3 H193482 0.092 5.587 14.472 -0.0961 0.8932 0.8346 40861TIP3 H293483 12.096 5.494 14.461 -0.7519 1.7067 0.9785 40862TIP3 OH293484 7.360 8.462 13.221 0.7306 -0.3422 0.9394 40862TIP3 H193485 7.336 8.391 13.162 1.4846 -0.3570 0.6352 40862TIP3 H293486 7.292 8.528 13.210 1.0447 -0.1951 -0.2134 40863TIP3 OH293487 0.317 2.330 14.155 0.2225 0.3240 -0.0247 40863TIP3 H193488 0.264 2.408 14.171 0.9436 0.6839 0.6975 40863TIP3 H293489 0.274 2.287 14.082 -0.8364 0.8114 0.2794 40864TIP3 OH293490 5.151 8.960 14.755 -0.2893 0.1590 -0.1549 40864TIP3 H193491 5.158 8.876 14.800 -0.7751 0.5198 0.5977 40864TIP3 H293492 5.061 8.962 14.721 -0.0699 0.0888 -0.7585 40865TIP3 OH293493 0.747 12.058 14.867 -0.2504 0.0016 0.2368 40865TIP3 H193494 0.740 12.104 14.951 1.2924 -0.2077 0.5223 40865TIP3 H293495 0.750 11.965 14.891 -3.7608 -0.4071 -0.3599 40866TIP3 OH293496 10.943 1.483 11.191 -1.0646 0.1599 -0.5923 40866TIP3 H193497 10.926 1.553 11.255 0.6814 0.0268 0.0737 40866TIP3 H293498 11.034 1.456 11.208 -1.4094 -1.6896 -1.4006 40867TIP3 OH293499 11.652 0.893 4.304 -0.0769 -0.5421 -0.0856 40867TIP3 H193500 11.596 0.964 4.273 0.8883 0.5310 0.5289 40867TIP3 H293501 11.733 0.903 4.253 1.0129 0.4110 1.7140 40868TIP3 OH293502 1.941 6.161 11.979 -0.0140 0.9143 0.0111 40868TIP3 H193503 1.952 6.112 12.061 0.2878 0.0844 -0.5150 40868TIP3 H293504 2.030 6.172 11.946 -0.2634 -0.3611 -1.1259 40869TIP3 OH293505 11.593 9.350 5.783 -0.1232 0.3792 -0.0938 40869TIP3 H193506 11.562 9.322 5.869 0.5978 -1.0484 -0.2746 40869TIP3 H293507 11.653 9.423 5.802 1.6452 -1.2308 0.8380 40870TIP3 OH293508 11.641 8.865 5.732 0.0200 0.0692 -0.3263 40870TIP3 H193509 11.684 8.947 5.758 0.6266 -0.2398 -0.3427 40870TIP3 H293510 11.552 8.874 5.765 0.9747 -0.7400 2.8993 40871TIP3 OH293511 8.012 9.735 10.045 -0.1447 -0.7885 0.1838 40871TIP3 H193512 7.935 9.732 9.989 1.1400 -0.1429 -1.7104 40871TIP3 H293513 8.077 9.681 10.000 0.6058 -1.1067 1.5936 40872TIP3 OH293514 1.912 0.089 12.768 -0.0955 -0.1372 0.6542 40872TIP3 H193515 1.855 0.053 12.700 -0.8540 -0.8799 1.6282 40872TIP3 H293516 1.987 0.124 12.722 -0.8935 -0.0371 -0.6057 40873TIP3 OH293517 10.778 9.241 2.656 -0.0860 0.3149 0.0633 40873TIP3 H193518 10.821 9.294 2.590 0.0443 0.8539 0.5800 40873TIP3 H293519 10.848 9.190 2.696 -0.0108 0.7373 0.4793 40874TIP3 OH293520 10.633 2.098 15.377 -0.0025 0.0641 0.2247 40874TIP3 H193521 10.590 2.134 15.300 0.6244 -0.2775 -0.2847 40874TIP3 H293522 10.714 2.058 15.345 -0.1674 -0.8869 0.9153 40875TIP3 OH293523 8.222 8.449 13.621 0.0499 -0.3192 0.8200 40875TIP3 H193524 8.296 8.399 13.586 -0.9819 -0.7515 -0.8777 40875TIP3 H293525 8.157 8.382 13.644 -0.9528 0.1630 -0.5111 40876TIP3 OH293526 3.580 0.396 3.546 0.2437 -0.3538 0.5199 40876TIP3 H193527 3.586 0.347 3.464 -1.2112 0.1862 0.0576 40876TIP3 H293528 3.667 0.435 3.557 -0.1403 1.5492 -2.0684 40877TIP3 OH293529 6.570 3.112 4.664 0.0577 -0.4227 0.2227 40877TIP3 H193530 6.537 3.151 4.745 -0.8168 0.1387 -0.3837 40877TIP3 H293531 6.547 3.019 4.671 0.6093 -0.5152 0.9134 40878TIP3 OH293532 4.193 3.736 3.092 0.3973 -0.5253 -0.3729 40878TIP3 H193533 4.171 3.679 3.018 0.3595 -0.0345 -0.7439 40878TIP3 H293534 4.277 3.702 3.124 0.1673 -1.0547 -0.3140 40879TIP3 OH293535 10.377 3.105 13.720 -0.7264 -0.1665 0.1626 40879TIP3 H193536 10.431 3.181 13.701 -0.4660 0.0854 1.7239 40879TIP3 H293537 10.427 3.030 13.689 -0.0598 0.1649 0.4283 40880TIP3 OH293538 0.734 4.241 3.145 0.3716 -0.2329 -0.1487 40880TIP3 H193539 0.721 4.236 3.050 0.1405 -0.5042 -0.1040 40880TIP3 H293540 0.827 4.219 3.157 0.6378 0.7287 -0.3827 40881TIP3 OH293541 11.976 7.009 1.151 0.8155 0.2660 -0.3571 40881TIP3 H193542 11.913 6.972 1.213 1.3717 -0.2013 -0.0502 40881TIP3 H293543 11.929 7.080 1.107 0.6001 1.0336 1.0560 40882TIP3 OH293544 0.426 1.723 12.061 0.1658 -0.7614 -0.5030 40882TIP3 H193545 0.518 1.731 12.086 -0.0290 0.4605 -0.1315 40882TIP3 H293546 0.378 1.745 12.141 -0.4521 0.0374 -1.0839 40883TIP3 OH293547 2.178 6.873 0.342 -0.4339 0.2898 -0.2641 40883TIP3 H193548 2.090 6.884 0.306 -0.6384 -0.3807 0.0087 40883TIP3 H293549 2.194 6.954 0.391 -0.9087 0.4097 -0.3022 40884TIP3 OH293550 2.839 6.646 13.937 0.1468 -0.0183 -0.2888 40884TIP3 H193551 2.875 6.699 14.007 2.0092 -0.4876 -0.8358 40884TIP3 H293552 2.759 6.608 13.974 0.8012 0.1579 1.3955 40885TIP3 OH293553 0.776 9.501 11.305 0.2007 -0.3654 0.0503 40885TIP3 H193554 0.732 9.537 11.383 -0.6761 0.7962 -0.9315 40885TIP3 H293555 0.730 9.419 11.288 0.0854 -0.3952 0.4796 40886TIP3 OH293556 5.360 10.379 5.099 -0.3376 -0.1716 0.5658 40886TIP3 H193557 5.334 10.462 5.140 0.1651 0.7427 -0.8711 40886TIP3 H293558 5.455 10.382 5.099 -0.2871 0.6446 -2.0561 40887TIP3 OH293559 4.880 8.860 13.611 1.0535 -0.5962 -0.4710 40887TIP3 H193560 4.790 8.829 13.624 0.8737 -0.7764 -2.0088 40887TIP3 H293561 4.923 8.841 13.694 -0.2964 -0.6034 0.2640 40888TIP3 OH293562 6.374 2.956 14.927 0.2871 -0.2200 0.1182 40888TIP3 H193563 6.383 3.050 14.914 -0.4541 0.0160 1.2188 40888TIP3 H293564 6.281 2.938 14.912 0.3051 -0.6795 0.5320 40889TIP3 OH293565 10.363 7.461 9.988 -0.2451 0.5789 -0.0825 40889TIP3 H193566 10.267 7.462 9.997 -0.1204 0.6879 1.7009 40889TIP3 H293567 10.391 7.548 10.017 0.3641 0.7841 -1.2451 40890TIP3 OH293568 11.599 6.254 4.988 0.0554 -0.1300 -0.3116 40890TIP3 H193569 11.529 6.300 5.035 0.1686 0.6489 -0.8842 40890TIP3 H293570 11.680 6.289 5.024 0.1545 1.2794 -1.7985 40891TIP3 OH293571 3.550 9.921 11.161 -0.2353 -0.2257 -0.2629 40891TIP3 H193572 3.530 10.011 11.135 -1.3049 0.0036 1.2734 40891TIP3 H293573 3.604 9.929 11.240 -0.7326 -0.9295 0.1603 40892TIP3 OH293574 8.024 3.939 15.433 0.2444 0.4467 -0.0473 40892TIP3 H193575 8.101 3.993 15.415 0.2352 0.2892 -0.5815 40892TIP3 H293576 7.963 3.999 0.016 0.7142 0.5387 0.5005 40893TIP3 OH293577 8.544 1.457 12.726 -0.2845 0.2322 0.5681 40893TIP3 H193578 8.482 1.407 12.674 -0.2789 -0.1626 0.9327 40893TIP3 H293579 8.623 1.402 12.728 0.0369 0.6690 0.2145 40894TIP3 OH293580 6.817 10.401 11.400 0.2903 -0.2121 0.8155 40894TIP3 H193581 6.913 10.406 11.406 0.4897 -3.5192 2.6696 40894TIP3 H293582 6.788 10.405 11.491 -1.4128 0.9310 0.2633 40895TIP3 OH293583 9.742 9.687 0.893 -0.9320 0.2269 0.1353 40895TIP3 H193584 9.663 9.634 0.879 -0.9020 0.5594 -1.5119 40895TIP3 H293585 9.744 9.747 0.819 -0.1759 1.5728 1.1964 40896TIP3 OH293586 5.990 2.414 0.491 -0.9929 0.1842 -0.1571 40896TIP3 H193587 6.067 2.458 0.454 -0.5780 -1.7875 -1.8198 40896TIP3 H293588 6.027 2.352 0.555 -1.5873 2.2556 2.3657 40897TIP3 OH293589 3.296 2.197 1.509 -0.6450 -0.2340 0.3097 40897TIP3 H193590 3.272 2.134 1.578 -0.3381 0.2915 0.9144 40897TIP3 H293591 3.391 2.190 1.504 -0.6604 -0.2022 0.0045 40898TIP3 OH293592 2.432 2.920 4.592 0.1131 -0.4874 0.0487 40898TIP3 H193593 2.344 2.882 4.601 -0.3499 0.6133 0.3837 40898TIP3 H293594 2.421 2.991 4.528 0.8374 -0.5581 -0.1613 40899TIP3 OH293595 9.781 2.324 11.651 0.2486 -0.3328 0.1478 40899TIP3 H193596 9.694 2.355 11.626 0.7663 -0.5634 -2.1040 40899TIP3 H293597 9.805 2.262 11.582 1.4363 -1.7241 1.7372 40900TIP3 OH293598 6.014 11.230 14.257 0.7346 -0.4140 -0.3417 40900TIP3 H193599 5.930 11.219 14.301 0.3749 0.5302 -0.7493 40900TIP3 H293600 5.992 11.273 14.174 1.7275 1.0731 0.1124 40901TIP3 OH293601 1.289 3.370 12.275 -0.2994 0.2943 -0.5268 40901TIP3 H193602 1.305 3.291 12.327 0.8668 -0.3428 -1.7846 40901TIP3 H293603 1.195 3.384 12.280 -0.3387 -0.3011 0.9268 40902TIP3 OH293604 7.048 2.418 0.832 0.1244 -0.4106 0.0567 40902TIP3 H193605 7.048 2.327 0.864 -1.7596 -0.3387 0.3743 40902TIP3 H293606 6.961 2.452 0.856 0.8446 1.5385 0.0768 40903TIP3 OH293607 0.006 1.483 11.951 0.2666 -0.7032 0.0634 40903TIP3 H193608 0.100 1.484 11.933 0.2048 2.0906 -0.4188 40903TIP3 H293609 12.121 1.525 12.036 -0.5299 -1.6540 0.4736 40904TIP3 OH293610 10.407 2.518 11.328 0.3386 -0.4818 0.1764 40904TIP3 H193611 10.452 2.571 11.394 -0.3782 -1.9555 1.9240 40904TIP3 H293612 10.345 2.465 11.378 0.1007 -2.0095 -1.6322 40905TIP3 OH293613 10.971 7.155 12.519 -0.0213 -0.2347 -0.4357 40905TIP3 H193614 10.900 7.099 12.488 -1.3114 0.6605 0.7963 40905TIP3 H293615 11.035 7.153 12.448 -0.4491 -2.4740 -0.8476 40906TIP3 OH293616 11.961 0.007 4.229 -0.3139 -0.2128 -0.0991 40906TIP3 H193617 11.952 12.113 4.135 0.0021 -3.5419 0.3937 40906TIP3 H293618 12.046 0.051 4.237 0.4932 -1.4705 -1.2438 40907TIP3 OH293619 10.722 6.482 14.023 -0.3225 0.3828 0.3102 40907TIP3 H193620 10.745 6.390 14.021 0.5047 0.5929 -0.1953 40907TIP3 H293621 10.806 6.529 14.019 -0.6127 1.1652 2.3711 40908TIP3 OH293622 7.585 12.054 9.962 -0.2859 0.6040 0.3138 40908TIP3 H193623 7.552 12.094 10.043 0.7983 0.0871 1.0261 40908TIP3 H293624 7.531 12.093 9.893 -1.3192 0.9565 1.2853 40909TIP3 OH293625 6.950 3.341 8.899 0.3053 -0.0790 0.0922 40909TIP3 H193626 6.935 3.417 8.956 -2.2190 1.0140 -1.8284 40909TIP3 H293627 7.045 3.336 8.890 0.5867 2.3911 0.9229 40910TIP3 OH293628 0.340 8.301 3.095 0.0989 -0.0318 0.2374 40910TIP3 H193629 0.337 8.297 2.999 0.7470 2.4929 0.0311 40910TIP3 H293630 0.248 8.310 3.121 -0.1053 -1.0255 -0.1015 40911TIP3 OH293631 4.111 7.235 12.366 -0.7185 -0.0441 -0.3058 40911TIP3 H193632 4.199 7.246 12.331 -0.1508 -0.4855 0.9508 40911TIP3 H293633 4.101 7.141 12.378 -1.0039 0.0825 0.4671 40912TIP3 OH293634 9.288 9.558 4.298 0.3915 -0.2895 -0.1854 40912TIP3 H193635 9.359 9.580 4.358 1.5335 -0.4520 -1.4372 40912TIP3 H293636 9.311 9.472 4.264 -1.3343 -1.1384 0.6991 40913TIP3 OH293637 4.432 9.785 1.399 0.8712 0.0832 -0.2352 40913TIP3 H193638 4.515 9.767 1.353 2.3534 -0.1019 2.3027 40913TIP3 H293639 4.430 9.880 1.408 0.9962 0.0606 0.0296 40914TIP3 OH293640 4.333 3.744 3.953 -0.2548 -0.4249 -0.1482 40914TIP3 H193641 4.288 3.740 4.038 -2.5049 -0.1621 -1.2420 40914TIP3 H293642 4.327 3.655 3.918 0.1500 -0.4017 -0.2809 40915TIP3 OH293643 1.919 3.724 12.974 -0.0802 -0.1503 0.1605 40915TIP3 H193644 2.005 3.715 13.015 0.6236 0.5595 -1.1024 40915TIP3 H293645 1.865 3.769 13.039 1.0955 1.2481 0.2147 40916TIP3 OH293646 2.034 3.292 13.927 -0.5699 -0.4945 -0.1370 40916TIP3 H193647 1.972 3.357 13.894 0.3576 0.6650 0.3208 40916TIP3 H293648 1.983 3.212 13.935 -2.3042 0.6773 1.2337 40917TIP3 OH293649 1.863 7.225 12.312 0.7039 0.2981 0.0980 40917TIP3 H193650 1.894 7.230 12.222 1.7121 0.8713 0.4585 40917TIP3 H293651 1.769 7.236 12.306 0.6535 -0.5188 -0.9574 40918TIP3 OH293652 2.625 3.040 2.462 0.2337 0.0606 -0.0304 40918TIP3 H193653 2.572 2.972 2.419 0.9290 -2.1219 2.3331 40918TIP3 H293654 2.588 3.047 2.550 1.1109 1.7332 0.2408 40919TIP3 OH293655 6.510 1.401 3.739 -0.0084 0.5726 0.2549 40919TIP3 H193656 6.475 1.451 3.813 0.2152 -0.0139 0.7640 40919TIP3 H293657 6.605 1.411 3.746 0.0973 -0.8153 1.0086 40920TIP3 OH293658 3.171 11.716 5.278 -0.0091 0.8929 0.3552 40920TIP3 H193659 3.087 11.761 5.280 0.9961 2.8714 0.9385 40920TIP3 H293660 3.156 11.634 5.326 -1.0552 2.2975 2.6218 40921TIP3 OH293661 8.554 0.397 11.796 0.0043 -0.2772 0.5867 40921TIP3 H193662 8.480 0.453 11.772 0.0868 0.5586 2.1617 40921TIP3 H293663 8.584 0.432 11.879 2.0381 -0.7709 0.0982 40922TIP3 OH293664 10.734 8.999 4.716 -0.4879 -0.3022 -0.4399 40922TIP3 H193665 10.727 9.091 4.691 0.4500 -0.7456 -2.5552 40922TIP3 H293666 10.679 8.952 4.653 -2.5417 -1.1051 1.7855 40923TIP3 OH293667 5.814 9.341 3.215 -0.3246 -0.3756 0.5180 40923TIP3 H193668 5.824 9.370 3.124 -1.7753 -0.4468 0.3117 40923TIP3 H293669 5.785 9.250 3.209 1.1970 -0.9326 1.1124 40924TIP3 OH293670 5.427 6.222 15.385 0.5182 -0.4359 -0.3581 40924TIP3 H193671 5.356 6.201 15.446 -1.2043 0.1737 -2.0387 40924TIP3 H293672 5.409 6.312 15.358 2.2291 -0.1018 -0.5033 40925TIP3 OH293673 12.041 1.775 5.231 0.4120 0.1561 0.4180 40925TIP3 H193674 11.957 1.753 5.272 1.3312 -0.8199 1.8776 40925TIP3 H293675 12.107 1.738 5.290 1.8626 0.1849 -1.1090 40926TIP3 OH293676 8.285 11.326 13.309 -0.6442 -0.0631 -0.0331 40926TIP3 H193677 8.341 11.322 13.387 -3.0899 0.8612 1.9154 40926TIP3 H293678 8.274 11.419 13.293 -2.2387 -0.2024 0.1490 40927TIP3 OH293679 11.002 3.176 4.839 -0.3503 -0.3004 -0.2328 40927TIP3 H193680 10.996 3.223 4.756 -1.4663 -1.6774 -0.9728 40927TIP3 H293681 11.004 3.245 4.905 -0.5448 0.8030 -1.3367 40928TIP3 OH293682 1.769 2.851 12.854 0.3470 0.0397 -0.4504 40928TIP3 H193683 1.799 2.760 12.856 -0.2243 -0.1705 -0.9196 40928TIP3 H293684 1.802 2.885 12.771 0.9278 0.4004 -0.0798 40929TIP3 OH293685 8.065 10.703 10.120 0.2966 0.3567 0.1492 40929TIP3 H193686 8.107 10.721 10.036 -0.5804 0.2378 -0.3240 40929TIP3 H293687 8.131 10.654 10.169 1.3959 1.7401 0.1214 40930TIP3 OH293688 0.753 11.789 14.965 -0.1704 -0.0369 -0.5246 40930TIP3 H193689 0.701 11.742 15.029 -2.0633 3.4922 0.8289 40930TIP3 H293690 0.839 11.798 15.006 -0.0776 -1.3694 -0.3902 40931TIP3 OH293691 1.323 7.451 13.093 0.4295 0.1292 -0.0911 40931TIP3 H193692 1.234 7.459 13.127 0.8544 -2.3201 1.9730 40931TIP3 H293693 1.353 7.541 13.081 -1.3070 1.0915 2.0924 40932TIP3 OH293694 1.403 11.766 2.319 -0.1716 -0.0177 -0.4803 40932TIP3 H193695 1.497 11.777 2.335 -0.0813 0.8567 -1.4829 40932TIP3 H293696 1.362 11.815 2.390 0.1217 -0.5164 0.0408 40933TIP3 OH293697 7.870 1.087 12.210 0.2383 -0.4065 0.6877 40933TIP3 H193698 7.862 1.036 12.130 -1.6319 1.1198 -0.1682 40933TIP3 H293699 7.781 1.090 12.246 0.3288 1.8803 0.8796 40934TIP3 OH293700 10.475 8.780 14.381 0.0484 -0.2382 -0.1448 40934TIP3 H193701 10.541 8.827 14.433 0.3221 -0.1416 -0.5729 40934TIP3 H293702 10.525 8.737 14.313 -0.4805 1.2214 -1.5146 40935TIP3 OH293703 3.760 4.518 5.199 -0.4247 -0.4996 -0.4775 40935TIP3 H193704 3.774 4.533 5.106 0.8917 -0.1269 -0.2380 40935TIP3 H293705 3.711 4.595 5.229 1.1808 0.5230 -0.4119 40936TIP3 OH293706 9.677 3.286 9.758 0.6440 -0.3533 0.5982 40936TIP3 H193707 9.677 3.205 9.706 -0.4032 1.6708 -2.8493 40936TIP3 H293708 9.601 3.277 9.816 0.2556 -1.5950 -0.0640 40937TIP3 OH293709 0.864 2.563 6.599 0.6895 -0.0159 0.5169 40937TIP3 H193710 0.784 2.596 6.557 1.6765 -0.4537 -1.8922 40937TIP3 H293711 0.852 2.468 6.601 0.6057 0.0069 1.3865 40938TIP3 OH293712 3.038 1.037 5.912 -0.5965 -0.2159 -0.2886 40938TIP3 H193713 3.116 0.994 5.878 -0.5062 0.5701 -1.1064 40938TIP3 H293714 3.043 1.024 6.007 0.3701 -0.4383 -0.3594 40939TIP3 OH293715 6.406 5.262 3.106 -0.1099 0.0723 -0.2733 40939TIP3 H193716 6.393 5.347 3.063 2.4634 1.2055 0.9319 40939TIP3 H293717 6.446 5.207 3.038 -0.3395 0.3404 -0.6307 40940TIP3 OH293718 0.074 4.599 13.853 0.8264 0.4891 -0.1070 40940TIP3 H193719 12.122 4.656 13.836 0.9800 0.6560 -0.2366 40940TIP3 H293720 0.094 4.561 13.768 1.1748 0.7995 -0.1628 40941TIP3 OH293721 11.442 2.736 13.916 0.5117 0.1498 -0.4087 40941TIP3 H193722 11.480 2.799 13.854 -0.8592 0.9176 -0.5073 40941TIP3 H293723 11.348 2.754 13.914 0.4313 0.4213 2.1262 40942TIP3 OH293724 5.008 11.016 12.861 0.3066 -0.1315 0.5536 40942TIP3 H193725 5.044 10.972 12.938 0.2214 -1.2342 -0.0256 40942TIP3 H293726 5.043 10.967 12.787 0.2685 0.8307 -0.1188 40943TIP3 OH293727 4.939 6.708 15.371 1.0751 0.0561 -0.3644 40943TIP3 H193728 4.864 6.749 15.414 0.8964 2.0254 -2.3110 40943TIP3 H293729 4.902 6.633 15.324 0.3397 0.8275 -1.0529 40944TIP3 OH293730 1.303 3.124 0.587 -0.6872 0.0268 0.1941 40944TIP3 H193731 1.346 3.204 0.556 1.0708 -1.0841 -0.3599 40944TIP3 H293732 1.329 3.117 0.679 -0.2953 -0.2411 0.0656 40945TIP3 OH293733 7.505 6.630 9.656 -0.0685 -0.1411 0.3566 40945TIP3 H193734 7.470 6.699 9.599 0.0744 -0.6203 -0.3167 40945TIP3 H293735 7.599 6.629 9.638 -0.0945 -0.6234 0.2476 40946TIP3 OH293736 2.001 7.947 3.045 0.2325 0.2728 0.5941 40946TIP3 H193737 1.918 7.952 3.092 -0.5622 -0.4371 -0.6845 40946TIP3 H293738 2.053 7.884 3.095 -0.3577 0.0139 0.8940 40947TIP3 OH293739 4.840 4.261 0.323 -0.2598 0.4032 0.1165 40947TIP3 H193740 4.824 4.314 0.245 0.3203 1.7658 0.8724 40947TIP3 H293741 4.935 4.249 0.324 -0.5290 -2.3779 -1.0837 40948TIP3 OH293742 3.542 4.018 10.912 -0.6847 0.3989 0.0475 40948TIP3 H193743 3.525 4.003 11.005 -0.4260 0.0058 0.0297 40948TIP3 H293744 3.481 4.089 10.888 -1.6528 -0.3588 0.2064 40949TIP3 OH293745 9.548 3.430 15.062 -0.1550 -0.0186 0.0228 40949TIP3 H193746 9.573 3.373 15.134 -0.1142 0.1463 0.1391 40949TIP3 H293747 9.485 3.491 15.101 -0.0210 0.1639 -0.0459 40950TIP3 OH293748 1.439 5.598 11.482 -0.6135 -0.1594 -0.2762 40950TIP3 H193749 1.396 5.617 11.566 -0.2202 0.1122 -0.1329 40950TIP3 H293750 1.491 5.676 11.464 -0.6888 -0.2215 -0.7710 40951TIP3 OH293751 2.338 0.079 15.273 -0.3159 -0.2367 -0.1241 40951TIP3 H193752 2.409 0.139 15.249 -0.3092 -0.2847 -0.2257 40951TIP3 H293753 2.339 0.012 15.204 -0.4984 -0.2043 -0.1595 40952TIP3 OH293754 5.642 11.105 1.071 -0.3784 0.1085 0.0515 40952TIP3 H193755 5.716 11.055 1.035 0.6119 1.2031 0.4941 40952TIP3 H293756 5.638 11.183 1.017 -0.9006 0.2839 0.3428 40953TIP3 OH293757 8.549 4.273 14.815 0.1499 0.2492 0.2291 40953TIP3 H193758 8.497 4.333 14.870 -0.5874 0.0168 -0.1971 40953TIP3 H293759 8.615 4.329 14.774 -0.2261 0.6872 0.2130 40954TIP3 OH293760 10.548 8.794 12.375 0.0956 0.8124 -0.2273 40954TIP3 H193761 10.610 8.724 12.355 0.6616 1.4112 -0.6055 40954TIP3 H293762 10.519 8.776 12.464 1.4829 1.0180 0.2780 40955TIP3 OH293763 9.322 10.890 10.332 -0.7854 -0.4152 -0.2992 40955TIP3 H193764 9.385 10.959 10.352 -1.4524 -0.5042 2.7555 40955TIP3 H293765 9.238 10.925 10.365 -2.1308 -0.8090 -3.0573 40956TIP3 OH293766 6.880 5.335 12.331 -0.1263 0.4833 0.5982 40956TIP3 H193767 6.843 5.247 12.336 0.8519 -0.1363 -1.8356 40956TIP3 H293768 6.805 5.393 12.341 -1.3674 -0.6986 -1.3690 40957TIP3 OH293769 6.203 9.204 10.942 0.0422 0.0781 -0.3331 40957TIP3 H193770 6.288 9.203 10.986 -0.2882 -0.4024 0.3133 40957TIP3 H293771 6.140 9.177 11.010 -0.6505 0.5968 -0.7521 40958TIP3 OH293772 0.269 10.805 14.321 -0.0769 -0.3849 0.2602 40958TIP3 H193773 0.289 10.817 14.414 0.5753 -0.8593 0.1896 40958TIP3 H293774 0.231 10.717 14.316 -1.3420 0.1322 0.2514 40959TIP3 OH293775 9.755 8.397 10.601 0.3938 -0.0924 -0.0470 40959TIP3 H193776 9.788 8.332 10.538 -0.6891 0.9540 -1.7856 40959TIP3 H293777 9.710 8.462 10.547 0.0374 1.2625 1.7790 40960TIP3 OH293778 5.401 5.514 0.829 0.1706 -0.8258 0.0179 40960TIP3 H193779 5.412 5.609 0.829 -1.7851 -0.5528 -0.2096 40960TIP3 H293780 5.472 5.481 0.884 0.5531 0.8035 0.5462 40961TIP3 OH293781 3.599 2.651 3.608 0.2268 0.6984 1.1200 40961TIP3 H193782 3.528 2.588 3.595 0.7182 0.3035 0.1691 40961TIP3 H293783 3.557 2.730 3.642 -0.3270 -0.3141 2.8818 40962TIP3 OH293784 10.217 7.941 0.931 -0.4814 -0.3586 0.6750 40962TIP3 H193785 10.200 8.000 1.005 1.5271 -0.2317 1.1019 40962TIP3 H293786 10.312 7.949 0.916 -0.9672 0.7474 -2.8635 40963TIP3 OH293787 8.633 8.683 12.134 0.0671 -0.1336 0.1591 40963TIP3 H193788 8.715 8.720 12.165 -0.7792 1.4599 0.6105 40963TIP3 H293789 8.658 8.626 12.061 1.6519 -0.5237 0.9731 40964TIP3 OH293790 1.382 8.809 2.293 0.1083 0.7592 0.0171 40964TIP3 H193791 1.318 8.829 2.361 0.9662 0.9905 0.7758 40964TIP3 H293792 1.386 8.713 2.291 -0.9096 0.7097 -0.6804 40965TIP3 OH293793 4.433 3.866 1.626 0.1510 0.3219 -0.3789 40965TIP3 H193794 4.387 3.949 1.634 -1.3251 -0.5742 0.8041 40965TIP3 H293795 4.403 3.830 1.543 -2.8018 -1.0511 1.1299 40966TIP3 OH293796 7.720 2.340 14.573 0.3825 0.1844 0.7551 40966TIP3 H193797 7.645 2.384 14.534 1.2471 2.1180 1.1194 40966TIP3 H293798 7.720 2.368 14.665 -0.0638 -2.1146 1.5309 40967TIP3 OH293799 5.385 12.079 12.347 -0.3249 0.0191 0.0508 40967TIP3 H193800 5.436 11.999 12.333 -1.0614 -0.4342 -0.0389 40967TIP3 H293801 5.410 0.012 12.274 -0.3940 -0.4328 -0.3288 40968TIP3 OH293802 7.454 2.754 12.538 0.1359 0.7913 -0.6004 40968TIP3 H193803 7.438 2.730 12.630 -0.8849 1.4445 -0.5795 40968TIP3 H293804 7.399 2.832 12.525 0.9849 1.2471 -1.5105 40969TIP3 OH293805 3.181 2.245 14.750 0.2997 -0.2373 0.5229 40969TIP3 H193806 3.131 2.241 14.832 1.4685 -0.9807 1.2330 40969TIP3 H293807 3.114 2.249 14.681 -0.7290 2.0255 1.5350 40970TIP3 OH293808 10.448 2.138 12.966 -0.1034 0.2427 0.1540 40970TIP3 H193809 10.522 2.099 13.012 1.0272 -0.5430 -2.1451 40970TIP3 H293810 10.371 2.103 13.009 0.8721 -0.3823 1.4609 40971TIP3 OH293811 11.286 1.613 13.936 0.3287 -0.0127 0.1454 40971TIP3 H193812 11.250 1.660 13.861 1.1829 -0.2615 -0.4294 40971TIP3 H293813 11.283 1.677 14.007 -0.4955 0.2231 -0.0873 40972TIP3 OH293814 3.243 9.815 1.029 0.3433 -0.2147 -0.8639 40972TIP3 H193815 3.292 9.817 1.111 0.0859 -0.1628 -0.7137 40972TIP3 H293816 3.187 9.892 1.032 -0.8506 -1.0745 -0.3633 40973TIP3 OH293817 7.242 5.202 4.936 -0.0302 0.7620 0.6235 40973TIP3 H193818 7.287 5.245 4.863 -1.0183 0.7862 0.0095 40973TIP3 H293819 7.150 5.223 4.923 -0.3567 -0.2293 1.2089 40974TIP3 OH293820 1.405 7.472 14.881 -0.6387 0.1672 0.3698 40974TIP3 H193821 1.378 7.563 14.895 -1.1894 0.0359 0.1915 40974TIP3 H293822 1.324 7.423 14.880 -0.4294 -0.1879 -0.5792 40975TIP3 OH293823 9.383 1.836 9.948 0.4877 -0.7516 -0.1466 40975TIP3 H193824 9.367 1.842 10.042 -0.3406 1.0247 -0.3510 40975TIP3 H293825 9.384 1.927 9.918 -0.0426 -1.2984 -1.9675 40976TIP3 OH293826 8.093 3.066 0.566 -0.2246 0.3720 0.1680 40976TIP3 H193827 8.136 2.984 0.589 -0.4804 0.3394 0.5386 40976TIP3 H293828 8.095 3.068 0.471 0.6957 0.4238 0.1799 40977TIP3 OH293829 1.030 0.401 2.897 -0.8480 -0.1483 -0.1849 40977TIP3 H193830 0.938 0.381 2.881 -1.2908 0.6017 1.2685 40977TIP3 H293831 1.076 0.319 2.878 -1.8872 -0.7142 -0.3121 40978TIP3 OH293832 5.350 9.596 14.873 0.0257 -0.3060 -0.0708 40978TIP3 H193833 5.431 9.587 14.922 0.6585 2.1853 -0.5128 40978TIP3 H293834 5.299 9.661 14.922 -0.3233 0.4957 -1.4353 40979TIP3 OH293835 4.156 10.966 4.485 0.0928 -0.0510 -0.0334 40979TIP3 H193836 4.244 10.940 4.515 0.1849 0.5050 0.1804 40979TIP3 H293837 4.115 11.005 4.562 -0.2639 -0.0980 -0.1964 40980TIP3 OH293838 0.982 0.814 12.422 -0.0638 0.2153 -0.1748 40980TIP3 H193839 1.004 0.865 12.500 -0.5595 0.9621 -0.5098 40980TIP3 H293840 0.893 0.842 12.400 -0.1442 -0.4195 -0.6680 40981TIP3 OH293841 8.974 0.623 12.715 -0.2473 -0.0704 0.1151 40981TIP3 H193842 8.930 0.675 12.782 1.6818 1.1960 0.4782 40981TIP3 H293843 8.990 0.538 12.757 2.6589 1.2964 2.1244 40982TIP3 OH293844 1.362 7.975 13.039 0.1384 0.0744 -0.6732 40982TIP3 H193845 1.289 7.941 12.988 -0.3865 0.5888 -0.2774 40982TIP3 H293846 1.389 8.055 12.993 0.5450 -0.1864 -0.8946 40983TIP3 OH293847 7.652 11.567 10.777 -0.4061 -0.3938 -0.2586 40983TIP3 H193848 7.589 11.495 10.771 -0.0775 -0.7048 -0.0181 40983TIP3 H293849 7.663 11.597 10.686 -1.3437 0.0575 -0.2336 40984TIP3 OH293850 6.192 2.847 11.215 -0.0711 -0.8365 0.2373 40984TIP3 H193851 6.253 2.921 11.221 -1.5055 0.3131 1.2734 40984TIP3 H293852 6.234 2.787 11.153 1.3515 0.6318 -0.3053 40985TIP3 OH293853 9.521 7.081 12.136 0.0172 -0.0675 0.2780 40985TIP3 H193854 9.469 7.029 12.198 1.1167 -0.5936 0.7861 40985TIP3 H293855 9.492 7.051 12.050 0.4866 -1.4215 0.5613 40986TIP3 OH293856 10.048 9.692 14.379 -0.0257 0.2120 0.4200 40986TIP3 H193857 10.088 9.612 14.412 1.0634 1.0242 1.1271 40986TIP3 H293858 10.082 9.701 14.290 -0.9284 -0.6092 -0.0277 40987TIP3 OH293859 10.688 11.933 1.845 -0.5709 0.1611 0.6497 40987TIP3 H193860 10.606 11.952 1.800 -0.9456 -0.6129 0.9945 40987TIP3 H293861 10.668 11.858 1.901 0.3982 -0.0859 0.6736 40988TIP3 OH293862 9.282 7.929 13.118 0.3587 -0.0007 0.2828 40988TIP3 H193863 9.347 7.996 13.100 1.0405 -0.5798 0.5627 40988TIP3 H293864 9.331 7.857 13.157 -0.2115 -1.0451 -0.8662 40989TIP3 OH293865 6.029 1.015 11.824 0.2084 0.0276 0.1431 40989TIP3 H193866 5.965 1.082 11.803 -0.2441 -0.6487 -0.7320 40989TIP3 H293867 5.977 0.937 11.841 0.7588 -1.2316 -3.0914 40990TIP3 OH293868 0.144 9.874 13.456 0.3277 -0.1268 0.0134 40990TIP3 H193869 0.179 9.942 13.513 -0.9860 -0.1416 0.8591 40990TIP3 H293870 0.074 9.917 13.406 0.2809 -0.5607 -0.3060 40991TIP3 OH293871 6.349 11.345 3.024 -0.8464 0.4667 -0.7349 40991TIP3 H193872 6.288 11.399 2.973 -1.6101 1.5327 1.2126 40991TIP3 H293873 6.422 11.404 3.043 -0.1928 -0.1664 -1.2159 40992TIP3 OH293874 4.836 0.762 15.098 0.2174 0.5264 -0.5152 40992TIP3 H193875 4.930 0.751 15.107 0.1524 0.0064 -0.4478 40992TIP3 H293876 4.808 0.690 15.042 -0.3370 -0.1803 0.6223 40993TIP3 OH293877 10.632 2.279 14.764 0.5686 0.3760 -0.4978 40993TIP3 H193878 10.536 2.284 14.765 0.6237 2.2969 0.4089 40993TIP3 H293879 10.653 2.201 14.815 -0.5034 0.1578 -0.3610 40994TIP3 OH293880 7.299 0.591 2.485 -0.2048 -0.2406 -0.1134 40994TIP3 H193881 7.373 0.643 2.517 0.3180 -0.7024 -0.5598 40994TIP3 H293882 7.338 0.524 2.430 -0.8891 -0.9924 0.2907 40995TIP3 OH293883 11.889 10.987 12.875 0.9425 0.2233 0.1663 40995TIP3 H193884 11.980 10.964 12.858 0.0556 -0.8238 -4.2467 40995TIP3 H293885 11.857 10.917 12.931 1.8508 -1.7129 -1.6307 40996TIP3 OH293886 6.718 6.622 9.996 -0.0504 -0.3810 0.6442 40996TIP3 H193887 6.783 6.678 10.040 0.0596 -0.2768 0.3512 40996TIP3 H293888 6.770 6.557 9.950 0.0466 1.3952 -2.0081 40997TIP3 OH293889 3.481 9.380 13.398 -0.9609 0.5288 -0.2107 40997TIP3 H193890 3.413 9.312 13.391 -1.2408 0.8629 -0.7296 40997TIP3 H293891 3.542 9.345 13.463 -1.6756 0.2630 0.3382 40998TIP3 OH293892 2.023 2.779 1.217 0.1564 -0.0010 -0.3297 40998TIP3 H193893 2.117 2.768 1.200 0.5434 -0.2951 1.7457 40998TIP3 H293894 1.996 2.850 1.159 2.2877 2.0006 0.9601 40999TIP3 OH293895 9.416 6.798 9.998 0.6731 0.2872 0.4609 40999TIP3 H193896 9.495 6.765 10.041 -0.3403 -2.0944 0.6622 40999TIP3 H293897 9.413 6.752 9.914 0.7492 2.2199 -0.6701 41000TIP3 OH293898 1.120 6.569 14.924 -0.6707 -0.1799 0.3221 41000TIP3 H193899 1.052 6.633 14.944 -1.7693 -1.5803 1.2767 41000TIP3 H293900 1.179 6.614 14.864 -2.2224 1.2175 -0.2249 41001TIP3 OH293901 10.714 6.563 6.233 0.0665 -0.2049 0.7268 41001TIP3 H193902 10.729 6.472 6.206 -1.4724 -0.4729 0.6860 41001TIP3 H293903 10.796 6.589 6.276 2.0439 -0.3044 -2.6316 41002TIP3 OH293904 0.217 0.293 12.233 -0.3363 -0.3627 0.8207 41002TIP3 H193905 0.244 0.207 12.266 -2.8512 -2.0028 -1.0210 41002TIP3 H293906 0.179 0.337 12.309 2.8770 0.1134 2.3101 41003TIP3 OH293907 9.838 2.555 11.458 -0.4641 0.0972 0.0054 41003TIP3 H193908 9.847 2.560 11.553 -0.8255 0.0632 0.0444 41003TIP3 H293909 9.833 2.646 11.430 0.6964 0.1388 -0.0928 41004TIP3 OH293910 8.731 9.330 10.341 -0.1337 -0.3083 -0.0603 41004TIP3 H193911 8.797 9.288 10.285 0.7339 1.9071 -0.7841 41004TIP3 H293912 8.771 9.413 10.367 -2.4069 0.8528 -0.0466 41005TIP3 OH293913 7.163 7.762 14.368 -0.1811 0.9481 -0.3640 41005TIP3 H193914 7.108 7.832 14.403 1.6029 2.2495 -0.0162 41005TIP3 H293915 7.130 7.747 14.279 -0.6843 2.1486 -0.3895 41006TIP3 OH293916 3.300 3.731 4.688 0.1409 -0.0803 0.2854 41006TIP3 H193917 3.343 3.713 4.605 -1.3623 -0.3967 -0.4520 41006TIP3 H293918 3.268 3.821 4.679 0.0309 -0.0927 0.5440 41007TIP3 OH293919 5.505 11.918 13.016 0.3061 -0.3166 -0.3096 41007TIP3 H193920 5.537 11.919 13.107 -1.0599 1.0933 0.2001 41007TIP3 H293921 5.515 11.826 12.989 2.2920 -0.4593 0.6613 41008TIP3 OH293922 11.742 8.536 2.320 -0.6287 -0.0076 -0.1057 41008TIP3 H193923 11.704 8.464 2.369 0.4439 -0.2774 0.3536 41008TIP3 H293924 11.728 8.613 2.375 2.7892 -0.6641 1.9636 41009TIP3 OH293925 0.621 7.470 14.309 -0.4379 -0.0614 0.0358 41009TIP3 H193926 0.541 7.498 14.353 0.2004 0.7305 0.7546 41009TIP3 H293927 0.679 7.445 14.381 0.4392 0.7279 -0.3707 41010TIP3 OH293928 0.782 0.971 13.671 0.0122 0.1635 -0.8880 41010TIP3 H193929 0.871 1.000 13.650 0.3971 -1.1234 -1.1603 41010TIP3 H293930 0.793 0.911 13.745 -0.6805 0.3182 -0.6560 41011TIP3 OH293931 9.131 5.533 5.606 -0.1712 0.2638 0.0217 41011TIP3 H193932 9.153 5.535 5.699 -1.0274 2.5610 0.2485 41011TIP3 H293933 9.213 5.510 5.562 0.9093 1.6093 1.2210 41012TIP3 OH293934 11.775 0.045 14.802 -0.1289 0.4857 0.4665 41012TIP3 H193935 11.770 0.140 14.793 1.4456 0.6062 0.5203 41012TIP3 H293936 11.759 0.011 14.714 1.1227 0.9153 0.0501 41013TIP3 OH293937 7.694 4.890 13.873 -0.2017 0.0684 -0.3823 41013TIP3 H193938 7.662 4.801 13.858 -4.1309 0.9016 1.7005 41013TIP3 H293939 7.738 4.885 13.958 -1.5106 0.2762 0.3306 41014TIP3 OH293940 10.090 7.812 13.655 0.9601 0.3851 -0.0127 41014TIP3 H193941 10.050 7.734 13.616 -1.0236 1.2571 0.1306 41014TIP3 H293942 10.083 7.879 13.587 2.1764 0.5922 0.0445 41015TIP3 OH293943 7.785 6.822 12.685 -0.1702 -0.4619 -0.3920 41015TIP3 H193944 7.856 6.776 12.640 0.3981 1.8379 -2.0338 41015TIP3 H293945 7.782 6.908 12.643 -0.6377 1.3379 3.0073 41016TIP3 OH293946 2.285 6.398 11.453 0.1423 0.1413 -0.0969 41016TIP3 H193947 2.246 6.339 11.388 -0.4591 -0.8481 1.1247 41016TIP3 H293948 2.211 6.451 11.484 -0.6419 -2.4123 2.9538 41017TIP3 OH293949 6.272 1.776 11.932 -0.1061 0.6288 0.1880 41017TIP3 H193950 6.182 1.810 11.932 0.1944 1.6464 -1.9371 41017TIP3 H293951 6.326 1.855 11.929 0.7588 0.0230 -0.8040 41018TIP3 OH293952 8.611 3.750 5.436 -0.8331 -0.2017 0.2107 41018TIP3 H193953 8.667 3.673 5.435 -1.2123 -0.4836 -1.3641 41018TIP3 H293954 8.665 3.817 5.479 0.6595 -0.5182 -1.0625 41019TIP3 OH293955 9.015 10.955 11.351 -0.4058 -0.2540 -0.2108 41019TIP3 H193956 9.045 11.038 11.314 1.4004 -1.7012 -2.2465 41019TIP3 H293957 9.077 10.936 11.421 -0.0591 -0.4793 -0.5779 41020TIP3 OH293958 3.535 11.748 11.982 -0.1102 0.0257 -0.0861 41020TIP3 H193959 3.448 11.785 11.997 0.1689 1.2309 -1.2354 41020TIP3 H293960 3.518 11.667 11.933 -0.5908 0.2614 -0.3188 41021TIP3 OH293961 1.013 9.290 10.367 -0.1020 0.2754 -0.5095 41021TIP3 H193962 1.089 9.327 10.412 1.3434 -1.1576 -1.6514 41021TIP3 H293963 0.953 9.265 10.438 1.2072 -0.0479 0.5195 41022TIP3 OH293964 6.464 3.596 13.459 -0.2027 -0.0896 -0.0209 41022TIP3 H193965 6.393 3.542 13.423 -0.6398 0.4376 0.0339 41022TIP3 H293966 6.452 3.591 13.554 -1.3931 1.5817 -0.0456 41023TIP3 OH293967 6.783 1.675 12.898 -0.1511 -0.4340 0.5314 41023TIP3 H193968 6.810 1.585 12.911 -0.6701 -0.9955 -1.8289 41023TIP3 H293969 6.862 1.720 12.866 -0.5711 -0.7803 -1.0801 41024TIP3 OH293970 4.939 9.601 1.481 0.1285 -0.1283 0.2727 41024TIP3 H193971 4.871 9.548 1.439 -0.2064 1.1676 -0.8818 41024TIP3 H293972 4.938 9.572 1.572 -0.6245 -1.4967 -0.1258 41025TIP3 OH293973 5.869 3.170 9.730 0.0873 0.4381 0.8593 41025TIP3 H193974 5.908 3.189 9.645 -0.2422 -0.7767 0.4148 41025TIP3 H293975 5.915 3.093 9.762 -0.0466 0.6600 1.6177 41026TIP3 OH293976 9.039 10.023 5.347 1.2744 0.1729 0.0334 41026TIP3 H193977 9.061 10.090 5.413 0.7250 -0.1272 0.5280 41026TIP3 H293978 8.990 9.957 5.396 1.1181 -0.2001 -0.6255 41027TIP3 OH293979 7.369 9.708 0.905 0.4158 0.1581 -0.2346 41027TIP3 H193980 7.404 9.620 0.890 -1.5437 -0.7303 0.1325 41027TIP3 H293981 7.275 9.695 0.918 0.3150 2.0897 1.5745 41028TIP3 OH293982 6.011 6.405 0.641 0.3524 0.0602 -0.6783 41028TIP3 H193983 5.921 6.400 0.673 1.2486 -4.4368 1.9803 41028TIP3 H293984 6.007 6.378 0.549 -1.0845 1.9442 -1.2335 41029TIP3 OH293985 3.453 8.809 12.578 -0.3480 0.2850 -0.0334 41029TIP3 H193986 3.540 8.780 12.606 0.0109 -1.1082 -2.3629 41029TIP3 H293987 3.437 8.762 12.496 -3.3911 0.3824 0.4126 41030TIP3 OH293988 4.133 2.403 11.419 0.2048 -0.2760 -0.1355 41030TIP3 H193989 4.088 2.411 11.503 1.2908 -0.2455 0.4593 41030TIP3 H293990 4.065 2.372 11.359 -1.6569 3.5191 -0.2347 41031TIP3 OH293991 5.582 1.465 10.157 0.1045 0.2225 0.7682 41031TIP3 H193992 5.671 1.492 10.179 0.5371 0.2998 -0.9191 41031TIP3 H293993 5.548 1.535 10.103 0.5608 -1.5872 -2.0726 41032TIP3 OH293994 10.882 7.178 1.767 0.4513 0.4169 -0.2921 41032TIP3 H193995 10.887 7.170 1.862 1.2825 0.3776 -0.3314 41032TIP3 H293996 10.931 7.258 1.746 -0.0940 0.6690 -0.6604 41033TIP3 OH293997 7.780 2.348 13.380 0.3356 0.7030 -0.4341 41033TIP3 H193998 7.795 2.423 13.322 -0.2859 0.7904 -0.4802 41033TIP3 H293999 7.695 2.365 13.421 -0.8359 -0.9957 -2.0274 41034TIP3 OH294000 11.220 9.222 1.067 -0.8952 -0.5870 -0.0380 41034TIP3 H194001 11.228 9.212 0.972 2.5948 -0.7123 0.1286 41034TIP3 H294002 11.222 9.133 1.101 -1.5392 -0.5179 0.1892 41035TIP3 OH294003 0.507 10.580 14.836 0.0209 -0.6386 -0.4393 41035TIP3 H194004 0.449 10.655 14.825 -1.2598 -1.5747 -0.2378 41035TIP3 H294005 0.540 10.562 14.747 -0.2646 -0.3043 -0.6137 41036TIP3 OH294006 3.155 1.838 2.500 0.2072 -0.1124 -0.1076 41036TIP3 H194007 3.127 1.903 2.565 1.7121 -1.5395 2.1367 41036TIP3 H294008 3.212 1.779 2.549 1.7741 -1.0800 -2.8645 41037TIP3 OH294009 4.861 6.640 12.324 0.1340 0.2118 0.4397 41037TIP3 H194010 4.843 6.606 12.236 -1.7462 -0.2042 0.9497 41037TIP3 H294011 4.901 6.726 12.308 -0.1489 0.1312 -0.8192 41038TIP3 OH294012 4.039 6.077 11.217 0.4735 -0.3846 -0.4107 41038TIP3 H194013 4.130 6.058 11.238 0.6314 -2.2190 -2.3570 41038TIP3 H294014 4.011 6.003 11.163 -1.5660 1.1073 -1.5418 41039TIP3 OH294015 1.245 2.795 12.837 -0.6021 -0.3906 -0.1759 41039TIP3 H194016 1.331 2.820 12.869 -0.4679 -1.0491 -0.0200 41039TIP3 H294017 1.191 2.873 12.851 -0.2554 -0.2715 0.5447 41040TIP3 OH294018 4.701 6.324 12.497 -0.2364 0.2867 0.6358 41040TIP3 H194019 4.704 6.325 12.401 0.6893 -0.0083 0.6499 41040TIP3 H294020 4.781 6.280 12.523 -0.1126 1.0237 1.5699 41041TIP3 OH294021 11.446 8.431 13.697 0.0933 -0.4258 -0.5629 41041TIP3 H194022 11.392 8.371 13.747 0.6867 -1.6462 -1.3518 41041TIP3 H294023 11.522 8.379 13.669 1.1111 0.9323 -0.4472 41042TIP3 OH294024 0.447 7.889 2.047 -0.3485 0.2331 0.1072 41042TIP3 H194025 0.358 7.909 2.018 -0.4330 1.4738 1.1396 41042TIP3 H294026 0.504 7.935 1.986 -0.4775 1.2132 0.7113 41043TIP3 OH294027 0.084 4.409 0.574 -0.2679 0.4106 0.4383 41043TIP3 H194028 0.018 4.388 0.508 -2.6738 3.9682 1.4105 41043TIP3 H294029 0.162 4.431 0.523 -0.5820 -1.3213 -0.8945 41044TIP3 OH294030 0.109 5.139 14.878 1.0116 0.0179 0.7449 41044TIP3 H194031 0.203 5.146 14.896 1.1409 -1.2994 0.7063 41044TIP3 H294032 0.074 5.094 14.956 0.8030 -1.4987 -0.1841 41045TIP3 OH294033 1.948 11.852 4.178 -0.1684 0.3674 -0.1167 41045TIP3 H194034 1.943 11.766 4.219 0.1263 0.2229 -0.3820 41045TIP3 H294035 2.021 11.846 4.117 -1.6416 0.0096 -1.9714 41046TIP3 OH294036 8.871 0.092 9.601 -0.0652 0.5698 0.1398 41046TIP3 H194037 8.847 0.181 9.627 -4.0939 -1.0262 2.9628 41046TIP3 H294038 8.958 0.080 9.639 -0.2740 2.6825 1.5241 41047TIP3 OH294039 1.309 8.470 5.798 -0.1352 -0.1238 -0.3323 41047TIP3 H194040 1.316 8.417 5.719 -1.0156 0.1440 -0.6036 41047TIP3 H294041 1.315 8.408 5.870 -1.2852 -0.6249 -0.6474 41048TIP3 OH294042 0.982 8.941 14.131 0.4377 -0.2586 -0.4690 41048TIP3 H194043 0.952 8.992 14.206 -0.3240 -0.6213 -0.5232 41048TIP3 H294044 1.040 8.875 14.170 -2.3227 -2.4440 0.2774 41049TIP3 OH294045 4.095 5.215 14.299 -0.4162 0.6774 -0.1463 41049TIP3 H194046 4.171 5.163 14.272 -0.7830 0.0313 0.0486 41049TIP3 H294047 4.024 5.186 14.241 -1.4190 -1.2966 1.9572 41050TIP3 OH294048 8.671 6.821 10.540 -0.2548 -0.3894 0.3814 41050TIP3 H194049 8.661 6.834 10.446 0.4492 -3.3977 -0.2133 41050TIP3 H294050 8.757 6.781 10.550 -0.3164 -0.1270 2.3188 41051TIP3 OH294051 8.784 11.384 12.563 0.2575 -0.1186 0.2807 41051TIP3 H194052 8.860 11.378 12.505 0.8252 -0.0846 1.0018 41051TIP3 H294053 8.772 11.295 12.597 0.2424 -0.0325 0.5026 41052TIP3 OH294054 11.785 1.032 10.166 -0.2112 -0.0772 0.2719 41052TIP3 H194055 11.774 1.029 10.261 1.7373 -2.3038 0.5337 41052TIP3 H294056 11.866 1.081 10.152 -0.1817 -0.2522 -0.2019 41053TIP3 OH294057 10.715 9.633 14.551 0.5018 0.4014 -0.3118 41053TIP3 H194058 10.685 9.568 14.487 0.8859 -2.4631 2.1577 41053TIP3 H294059 10.641 9.691 14.563 0.0729 0.4020 -2.5395 41054TIP3 OH294060 10.418 0.922 4.153 1.4708 0.1618 -0.0775 41054TIP3 H194061 10.349 0.939 4.089 1.6823 -0.0494 -0.3654 41054TIP3 H294062 10.390 0.968 4.232 1.6017 1.0951 -0.5706 41055TIP3 OH294063 6.478 9.858 4.377 0.2377 -0.2755 0.3930 41055TIP3 H194064 6.537 9.933 4.380 0.2801 -0.3521 2.0687 41055TIP3 H294065 6.441 9.852 4.465 -2.8613 0.2089 -0.7692 41056TIP3 OH294066 10.800 4.668 10.399 0.0236 -0.2390 0.1535 41056TIP3 H194067 10.854 4.736 10.442 0.3258 -1.2665 1.4596 41056TIP3 H294068 10.812 4.684 10.306 1.7456 0.2388 0.4231 41057TIP3 OH294069 0.535 10.275 11.947 0.7483 -0.5684 0.0923 41057TIP3 H194070 0.491 10.281 12.032 -1.0901 1.5738 -0.9184 41057TIP3 H294071 0.490 10.203 11.902 -1.2257 0.9490 -0.5437 41058TIP3 OH294072 5.699 6.065 1.163 -0.2611 0.0893 0.1311 41058TIP3 H194073 5.780 6.113 1.178 0.0316 -0.3577 -0.0083 41058TIP3 H294074 5.650 6.118 1.101 1.6549 -1.5433 -2.9981 41059TIP3 OH294075 11.818 11.398 4.926 0.1468 0.0240 -0.3652 41059TIP3 H194076 11.815 11.310 4.962 -1.4851 0.8296 1.6996 41059TIP3 H294077 11.828 11.455 5.003 0.7668 1.6568 -1.5916 41060TIP3 OH294078 11.132 5.006 4.902 -0.2150 0.0002 -0.2573 41060TIP3 H194079 11.205 4.966 4.854 1.1021 -0.3942 1.9413 41060TIP3 H294080 11.056 4.989 4.847 0.4525 -4.3595 -0.1966 41061TIP3 OH294081 3.438 4.172 11.827 0.0207 -0.4292 0.2662 41061TIP3 H194082 3.487 4.196 11.906 -0.9064 -0.0542 0.7402 41061TIP3 H294083 3.427 4.254 11.780 1.2895 -0.7769 -0.6955 41062TIP3 OH294084 1.131 7.578 0.679 0.7363 -0.2802 0.2015 41062TIP3 H194085 1.122 7.493 0.638 -1.7264 0.6295 -1.3780 41062TIP3 H294086 1.149 7.639 0.607 -1.8080 1.0823 0.5879 41063TIP3 OH294087 10.850 10.074 4.976 0.5190 -0.2362 -0.0811 41063TIP3 H194088 10.773 10.090 5.029 1.2058 3.3318 0.0654 41063TIP3 H294089 10.817 10.024 4.901 -1.0425 -2.4930 1.9551 41064TIP3 OH294090 6.589 1.805 9.615 -0.4640 0.2104 0.0202 41064TIP3 H194091 6.504 1.832 9.650 -0.5891 -1.1719 0.8943 41064TIP3 H294092 6.629 1.886 9.584 -3.5285 0.5782 -3.8485 41065TIP3 OH294093 1.219 5.439 0.190 0.3330 0.1465 -0.3500 41065TIP3 H194094 1.253 5.361 0.235 1.7357 0.0240 -1.5522 41065TIP3 H294095 1.234 5.511 0.251 2.2986 0.0025 -0.6210 41066TIP3 OH294096 1.413 3.289 4.671 0.1390 0.5664 -0.6413 41066TIP3 H194097 1.429 3.295 4.765 0.4150 2.2254 -0.7661 41066TIP3 H294098 1.321 3.263 4.664 -0.1863 1.4754 0.0850 41067TIP3 OH294099 1.784 1.032 13.468 0.0196 -0.1966 -1.5055 41067TIP3 H194100 1.700 1.072 13.491 1.2223 1.8008 -0.2658 41067TIP3 H294101 1.824 1.010 13.552 0.0026 -2.9059 -2.1302 41068TIP3 OH294102 7.807 4.468 2.539 -0.0625 -0.0279 0.0706 41068TIP3 H194103 7.829 4.555 2.573 -0.7431 0.1493 0.0684 41068TIP3 H294104 7.825 4.408 2.611 0.6271 0.0797 -0.0025 41069TIP3 OH294105 3.125 8.000 14.370 -0.6124 0.0376 0.4361 41069TIP3 H194106 3.088 8.000 14.282 0.3053 0.3715 0.0401 41069TIP3 H294107 3.059 8.044 14.423 -1.1373 -0.0877 -0.0969 41070TIP3 OH294108 9.450 1.540 5.263 -0.2303 -0.0590 0.2272 41070TIP3 H194109 9.545 1.535 5.277 -0.3889 0.0154 1.4327 41070TIP3 H294110 9.414 1.470 5.317 -0.9874 1.1691 1.4031 41071TIP3 OH294111 8.360 5.152 15.006 -0.0292 -0.6138 0.3656 41071TIP3 H194112 8.387 5.102 14.929 -0.9386 -2.5350 1.2220 41071TIP3 H294113 8.286 5.204 14.977 -0.0939 -0.9949 -0.1600 41072TIP3 OH294114 2.480 3.351 14.179 -0.6437 0.5786 -0.1720 41072TIP3 H194115 2.418 3.378 14.247 0.0602 3.4539 -0.5496 41072TIP3 H294116 2.424 3.328 14.104 -1.3632 3.1743 -0.5289 41073TIP3 OH294117 11.212 4.331 0.661 -0.3123 0.3330 0.0173 41073TIP3 H194118 11.157 4.361 0.589 -0.3961 -0.7633 -0.3962 41073TIP3 H294119 11.155 4.275 0.713 0.1546 -0.0732 0.1002 41074TIP3 OH294120 1.833 9.379 5.033 0.0062 0.5726 -0.3110 41074TIP3 H194121 1.811 9.398 5.125 0.0039 0.8126 -0.3610 41074TIP3 H294122 1.872 9.460 5.001 1.4489 0.0005 -0.0786 41075TIP3 OH294123 5.068 4.110 13.472 0.4179 0.2840 0.3319 41075TIP3 H194124 5.152 4.151 13.491 0.0624 0.7550 0.9396 41075TIP3 H294125 5.019 4.176 13.424 -0.2164 0.6626 1.4486 41076TIP3 OH294126 3.202 9.309 0.505 0.5944 0.1655 0.6421 41076TIP3 H194127 3.152 9.341 0.580 2.1170 0.8157 1.4123 41076TIP3 H294128 3.251 9.385 0.475 0.4895 -0.2450 -0.6478 41077TIP3 OH294129 3.819 2.419 1.499 0.7809 0.2958 -0.2550 41077TIP3 H194130 3.880 2.456 1.562 -1.0397 0.8511 1.2761 41077TIP3 H294131 3.862 2.340 1.466 1.5270 -0.3944 2.1969 41078TIP3 OH294132 1.394 8.355 3.414 -0.0123 0.6273 -0.4557 41078TIP3 H194133 1.460 8.381 3.478 0.1462 0.0865 -0.3967 41078TIP3 H294134 1.383 8.433 3.359 -0.8296 1.4030 0.7748 41079TIP3 OH294135 8.504 10.653 15.004 -0.0709 0.1762 -0.4698 41079TIP3 H194136 8.441 10.673 14.934 1.4541 1.6315 -1.5113 41079TIP3 H294137 8.552 10.735 15.017 0.6208 -0.4618 1.3508 41080TIP3 OH294138 2.283 10.553 2.878 0.4813 -0.0669 0.2066 41080TIP3 H194139 2.193 10.579 2.898 -0.0400 -1.9225 0.4622 41080TIP3 H294140 2.280 10.528 2.785 1.8962 4.3480 -1.2880 41081TIP3 OH294141 10.085 0.133 4.949 0.8819 -0.1731 -0.2306 41081TIP3 H194142 10.056 0.159 4.861 2.8488 0.9784 -0.6133 41081TIP3 H294143 10.171 0.174 4.958 0.8813 -0.5696 2.1156 41082TIP3 OH294144 12.060 2.449 9.863 0.1785 0.0422 0.2032 41082TIP3 H194145 12.054 2.543 9.878 -0.7606 0.0304 -0.0077 41082TIP3 H294146 11.980 2.427 9.815 0.4532 -0.8386 0.1247 41083TIP3 OH294147 11.539 0.263 11.543 -0.9516 -0.0739 -0.1420 41083TIP3 H194148 11.559 0.336 11.602 -2.8318 -0.7473 1.4330 41083TIP3 H294149 11.624 0.229 11.517 -0.0547 0.4517 1.9457 41084TIP3 OH294150 4.331 1.796 1.524 0.1333 -0.5491 0.7941 41084TIP3 H194151 4.337 1.892 1.528 2.1140 -0.6563 1.0903 41084TIP3 H294152 4.411 1.769 1.480 -0.0483 -2.1274 1.3872 41085TIP3 OH294153 9.331 8.058 11.617 0.2121 -0.0422 0.1201 41085TIP3 H194154 9.271 8.016 11.679 0.5984 -0.0736 0.4823 41085TIP3 H294155 9.380 7.986 11.578 0.6511 0.0418 0.5050 41086TIP3 OH294156 8.210 1.253 12.999 -0.0476 -0.6517 -0.1223 41086TIP3 H194157 8.149 1.233 13.071 -0.0898 -1.6994 -0.4240 41086TIP3 H294158 8.292 1.211 13.024 0.1023 -0.5465 -0.4281 41087TIP3 OH294159 7.784 7.375 6.371 -0.2610 0.5900 0.2986 41087TIP3 H194160 7.759 7.463 6.343 0.2058 1.5242 2.6675 41087TIP3 H294161 7.733 7.359 6.450 -1.2429 -1.8008 -0.7092 41088TIP3 OH294162 7.031 4.391 5.038 0.3206 -0.4651 0.1512 41088TIP3 H194163 6.986 4.455 5.093 0.7560 -0.7631 0.8706 41088TIP3 H294164 7.049 4.439 4.957 1.8036 0.7879 1.1523 41089TIP3 OH294165 4.747 0.652 2.202 -1.0771 0.5208 -0.7080 41089TIP3 H194166 4.795 0.594 2.261 0.7455 1.2654 -1.3942 41089TIP3 H294167 4.706 0.716 2.260 0.7727 1.3041 -0.2101 41090TIP3 OH294168 10.228 8.813 3.205 -0.0516 -0.0184 0.0080 41090TIP3 H194169 10.277 8.889 3.236 0.7453 -1.0158 1.3016 41090TIP3 H294170 10.229 8.822 3.110 -0.5634 1.9309 0.1434 41091TIP3 OH294171 5.028 10.593 11.553 -0.0179 0.1986 0.5408 41091TIP3 H194172 5.034 10.686 11.529 -1.9347 0.6511 1.6202 41091TIP3 H294173 4.979 10.553 11.481 -3.4320 1.0404 2.2016 41092TIP3 OH294174 9.083 5.541 12.477 -0.4617 -0.5176 0.0754 41092TIP3 H194175 9.077 5.485 12.554 0.7551 -2.4924 -1.1782 41092TIP3 H294176 9.004 5.524 12.427 -0.0253 -1.2636 -0.3757 41093TIP3 OH294177 6.929 2.238 1.784 -0.2690 -0.1104 -0.2056 41093TIP3 H194178 6.934 2.234 1.879 1.3695 4.0902 0.0723 41093TIP3 H294179 7.001 2.183 1.754 -1.0932 -1.8680 0.8528 41094TIP3 OH294180 10.022 2.574 5.467 0.2057 0.0467 0.4312 41094TIP3 H194181 10.044 2.619 5.548 0.7204 1.3227 -0.3969 41094TIP3 H294182 9.931 2.548 5.478 0.5245 -0.5676 1.7571 41095TIP3 OH294183 7.738 8.840 1.537 -0.2735 0.3463 0.1004 41095TIP3 H194184 7.827 8.873 1.524 0.1308 -0.7054 0.1217 41095TIP3 H294185 7.731 8.823 1.630 -0.3952 0.1356 0.0543 41096TIP3 OH294186 5.319 11.331 13.317 -0.1411 -0.2988 0.4277 41096TIP3 H194187 5.387 11.362 13.257 -1.1372 0.2689 -0.4452 41096TIP3 H294188 5.367 11.305 13.396 1.3431 -1.9472 -0.9070 41097TIP3 OH294189 10.212 9.112 0.597 0.0583 -0.0985 0.5415 41097TIP3 H194190 10.136 9.055 0.595 -0.2288 0.1699 2.1874 41097TIP3 H294191 10.283 9.059 0.559 -0.8015 -0.5501 -0.4652 41098TIP3 OH294192 5.134 8.469 12.913 -0.1408 0.3616 0.2369 41098TIP3 H194193 5.142 8.540 12.975 -0.7285 -0.8677 1.7806 41098TIP3 H294194 5.131 8.390 12.966 1.2344 -0.9079 -1.4434 41099TIP3 OH294195 4.044 1.991 2.675 0.6356 0.2062 0.2868 41099TIP3 H194196 4.075 2.066 2.726 1.4499 0.2244 -0.2219 41099TIP3 H294197 4.000 2.030 2.599 -1.0443 0.1907 1.1934 41100TIP3 OH294198 7.898 3.564 12.974 0.4088 0.1050 0.4931 41100TIP3 H194199 7.916 3.498 12.908 -3.6552 0.2028 -0.9898 41100TIP3 H294200 7.886 3.514 13.055 0.6605 -0.5847 0.1151 41101TIP3 OH294201 2.243 5.669 10.270 -0.3828 0.1309 -0.0336 41101TIP3 H194202 2.180 5.739 10.286 -2.1951 -1.4663 0.1827 41101TIP3 H294203 2.197 5.607 10.213 0.8569 -1.2793 0.4225 41102TIP3 OH294204 6.751 0.082 14.944 -0.0570 -0.0435 -0.5232 41102TIP3 H194205 6.699 0.161 14.956 0.0353 0.0255 -0.5727 41102TIP3 H294206 6.797 0.070 15.027 -0.4108 -0.2946 -0.3626 41103TIP3 OH294207 5.902 0.718 3.637 -0.5061 0.0822 0.2277 41103TIP3 H194208 5.904 0.748 3.728 -0.4394 1.8741 -0.3199 41103TIP3 H294209 5.994 0.716 3.611 -0.6019 1.2616 -0.2812 41104TIP3 OH294210 4.317 2.163 10.319 -0.5188 0.4519 0.2185 41104TIP3 H194211 4.352 2.238 10.271 -0.8561 -0.6731 -1.9049 41104TIP3 H294212 4.252 2.126 10.261 -2.2728 0.0130 2.3274 41105TIP3 OH294213 2.333 9.517 12.786 -0.7126 0.3995 0.3141 41105TIP3 H194214 2.350 9.561 12.869 -3.3298 -1.2478 1.8197 41105TIP3 H294215 2.367 9.429 12.798 3.0230 1.2738 -2.1150 41106TIP3 OH294216 8.952 11.083 2.502 -0.5554 0.1595 -0.1559 41106TIP3 H194217 8.868 11.044 2.478 0.1503 -1.5189 -0.1166 41106TIP3 H294218 8.935 11.130 2.583 -1.8368 1.4331 -1.1320 41107TIP3 OH294219 4.354 5.618 5.792 0.7043 -0.1307 -0.0715 41107TIP3 H194220 4.411 5.653 5.859 -1.5610 -2.5217 3.4446 41107TIP3 H294221 4.382 5.527 5.781 0.0301 -0.2329 -1.2417 41108TIP3 OH294222 9.300 6.485 0.849 -0.5919 -0.2096 0.2015 41108TIP3 H194223 9.319 6.556 0.911 0.6430 -0.4437 0.1251 41108TIP3 H294224 9.211 6.502 0.820 -0.7462 0.6253 1.0955 41109TIP3 OH294225 7.275 11.259 14.126 -0.2193 -0.2850 0.1355 41109TIP3 H194226 7.257 11.344 14.085 1.2247 0.7367 1.4976 41109TIP3 H294227 7.270 11.196 14.054 -2.1471 0.8119 -0.7611 41110TIP3 OH294228 5.998 10.204 15.212 0.2504 0.0313 -0.0886 41110TIP3 H194229 5.969 10.179 15.300 0.5361 0.5548 0.1570 41110TIP3 H294230 6.072 10.146 15.193 0.7850 0.5597 0.3960 41111TIP3 OH294231 11.456 10.125 1.342 0.3857 0.0880 -0.4972 41111TIP3 H194232 11.463 10.221 1.342 -0.0696 0.1225 -0.3883 41111TIP3 H294233 11.476 10.099 1.252 1.7476 0.1875 -0.2406 41112TIP3 OH294234 5.423 11.229 14.601 0.0627 -0.5269 0.4492 41112TIP3 H194235 5.401 11.178 14.522 -1.0903 -0.3714 0.6457 41112TIP3 H294236 5.339 11.239 14.647 0.0370 2.2562 0.0070 41113TIP3 OH294237 6.946 3.767 4.546 -0.5953 0.1123 -0.1611 41113TIP3 H194238 6.961 3.727 4.632 -0.3206 -2.1028 -1.1726 41113TIP3 H294239 6.864 3.729 4.516 0.3065 -0.6925 -1.7004 41114TIP3 OH294240 4.226 0.549 9.185 -0.1474 0.6101 0.0742 41114TIP3 H194241 4.131 0.563 9.188 -0.9748 -2.9333 -2.5835 41114TIP3 H294242 4.242 0.478 9.247 0.2320 -0.5611 -1.2988 41115TIP3 OH294243 2.581 11.704 4.160 0.0545 0.3358 -0.2522 41115TIP3 H194244 2.513 11.746 4.213 -1.0686 -1.1257 -0.4787 41115TIP3 H294245 2.660 11.754 4.179 -0.1438 -0.3963 3.2289 41116TIP3 OH294246 10.397 6.411 12.556 -0.0032 -0.3958 0.1590 41116TIP3 H194247 10.356 6.478 12.610 -1.1509 -1.9482 1.2913 41116TIP3 H294248 10.461 6.369 12.613 0.8914 -0.1371 -0.6194 41117TIP3 OH294249 11.620 7.172 9.593 0.6490 -0.0491 -0.5063 41117TIP3 H194250 11.713 7.156 9.612 0.6138 1.2969 1.0988 41117TIP3 H294251 11.614 7.167 9.498 2.7722 1.5872 -0.8246 41118TIP3 OH294252 8.300 1.244 14.103 0.4807 -0.1992 0.0626 41118TIP3 H194253 8.346 1.271 14.182 -0.5232 0.2310 0.5080 41118TIP3 H294254 8.267 1.326 14.065 -0.4296 -0.5551 0.0740 41119TIP3 OH294255 10.419 3.260 1.677 0.0714 0.0535 -0.1024 41119TIP3 H194256 10.449 3.344 1.644 0.1228 -0.5292 -1.6350 41119TIP3 H294257 10.346 3.236 1.619 -0.2778 -0.7212 0.6253 41120TIP3 OH294258 4.738 9.795 13.287 -0.5749 0.2038 -0.0783 41120TIP3 H194259 4.801 9.729 13.317 -0.3017 0.7680 0.6025 41120TIP3 H294260 4.676 9.804 13.360 -0.7139 0.5719 -0.2408 41121TIP3 OH294261 2.010 2.101 12.729 0.2722 0.2418 -0.1826 41121TIP3 H194262 1.980 2.024 12.777 -4.0135 1.1307 -1.0280 41121TIP3 H294263 2.014 2.073 12.638 2.4243 0.1576 -0.1200 41122TIP3 OH294264 1.004 6.814 11.539 0.0726 -0.1960 0.1506 41122TIP3 H194265 1.041 6.725 11.546 -2.1150 -1.0580 1.7159 41122TIP3 H294266 1.006 6.847 11.628 -1.0232 0.5356 -0.0907 41123TIP3 OH294267 10.961 11.843 3.283 -0.4429 -0.4414 0.0196 41123TIP3 H194268 10.973 11.835 3.377 0.4461 3.4984 0.4000 41123TIP3 H294269 11.050 11.846 3.247 -0.7714 -1.2671 -0.9316 41124TIP3 OH294270 9.761 8.931 1.495 -0.2855 -0.3166 -0.0910 41124TIP3 H194271 9.843 8.904 1.536 0.5058 -2.0371 -2.5364 41124TIP3 H294272 9.700 8.860 1.515 -0.1293 -0.7564 -1.1019 41125TIP3 OH294273 8.641 4.232 10.290 0.5992 -0.1976 0.2772 41125TIP3 H194274 8.617 4.157 10.344 2.0934 -1.4808 -0.7501 41125TIP3 H294275 8.736 4.239 10.300 0.6588 0.6971 -0.7310 41126TIP3 OH294276 1.613 7.408 15.025 0.4427 -0.0257 0.1154 41126TIP3 H194277 1.527 7.427 14.988 0.2146 0.2878 0.7954 41126TIP3 H294278 1.674 7.462 14.974 0.3313 -0.7552 -0.8136 41127TIP3 OH294279 11.537 5.800 3.042 -0.4333 0.0908 -0.1412 41127TIP3 H194280 11.505 5.725 2.991 -0.8683 1.6602 -2.3248 41127TIP3 H294281 11.476 5.871 3.021 0.5160 1.3241 1.0969 41128TIP3 OH294282 5.219 11.717 0.193 0.3777 0.2468 -0.1133 41128TIP3 H194283 5.312 11.708 0.210 -0.1329 -0.6953 2.7225 41128TIP3 H294284 5.181 11.634 0.223 -1.4946 1.0755 -0.0512 41129TIP3 OH294285 0.982 9.617 4.457 0.0374 -0.1843 0.1795 41129TIP3 H194286 1.072 9.591 4.473 -0.1310 -1.4431 -0.7649 41129TIP3 H294287 0.931 9.537 4.472 -0.8493 0.3454 0.0602 41130TIP3 OH294288 4.007 8.857 13.622 -0.2846 0.2131 0.2412 41130TIP3 H194289 4.022 8.822 13.534 -1.3246 0.8818 -0.2279 41130TIP3 H294290 4.001 8.952 13.609 -2.9121 0.1651 0.6118 41131TIP3 OH294291 11.908 3.403 10.984 -0.4422 0.2236 -0.0252 41131TIP3 H194292 11.933 3.490 10.954 -3.0043 1.1814 0.4099 41131TIP3 H294293 11.927 3.404 11.078 1.7500 -0.5903 -0.4041 41132TIP3 OH294294 0.161 6.009 12.558 -0.0321 0.1886 -0.0031 41132TIP3 H194295 0.135 6.066 12.631 0.2410 -0.1851 0.3912 41132TIP3 H294296 0.178 6.070 12.486 -4.0416 0.3755 -1.0124 41133TIP3 OH294297 12.051 12.015 0.946 0.0662 0.4542 -0.2637 41133TIP3 H194298 12.028 11.995 0.856 0.8072 1.1943 -0.6230 41133TIP3 H294299 12.051 12.110 0.951 -0.1267 0.4216 0.5613 41134TIP3 OH294300 2.162 3.137 15.112 0.3188 0.1956 -0.1523 41134TIP3 H194301 2.206 3.053 15.099 -0.2797 0.2586 -3.3877 41134TIP3 H294302 2.178 3.186 15.031 -2.1747 1.8551 0.2308 41135TIP3 OH294303 5.674 5.644 4.414 0.3123 0.5545 -0.0938 41135TIP3 H194304 5.654 5.668 4.323 -0.6454 0.9490 0.2194 41135TIP3 H294305 5.743 5.578 4.405 -0.9746 -0.7334 -1.2095 41136TIP3 OH294306 11.097 3.100 5.900 0.5634 -0.1188 -0.6980 41136TIP3 H194307 11.094 3.184 5.945 1.6211 -0.0997 -0.6302 41136TIP3 H294308 11.103 3.035 5.970 3.1423 -0.0415 -0.7370 41137TIP3 OH294309 0.371 8.511 2.239 0.2007 0.4908 0.5653 41137TIP3 H194310 0.384 8.420 2.212 -0.2947 0.1882 1.3235 41137TIP3 H294311 0.276 8.520 2.249 0.2324 1.1439 0.3274 41138TIP3 OH294312 3.559 7.731 13.732 0.2584 -0.2541 -0.4922 41138TIP3 H194313 3.578 7.690 13.816 -0.9845 -1.0376 -0.5683 41138TIP3 H294314 3.481 7.685 13.700 -0.4113 1.2999 -1.1951 41139TIP3 OH294315 8.083 5.209 12.270 0.4733 0.7362 -0.4922 41139TIP3 H194316 8.103 5.159 12.349 3.4010 -0.7526 -2.0084 41139TIP3 H294317 8.017 5.157 12.224 -1.0391 1.4752 0.7324 41140TIP3 OH294318 8.815 3.623 2.762 -0.3988 -0.6472 0.0109 41140TIP3 H194319 8.909 3.625 2.777 -0.1171 1.5305 -1.5465 41140TIP3 H294320 8.800 3.542 2.713 0.5365 -1.3190 0.8046 41141TIP3 OH294321 11.877 5.075 4.554 -0.7126 0.6672 0.0479 41141TIP3 H194322 11.811 5.020 4.597 -0.3805 -1.2557 -1.7271 41141TIP3 H294323 11.826 5.132 4.496 -0.9258 0.4291 -0.0026 41142TIP3 OH294324 0.735 9.249 0.995 -0.1259 -0.0482 -0.6604 41142TIP3 H194325 0.698 9.209 0.917 -2.2622 -0.5554 0.5501 41142TIP3 H294326 0.671 9.233 1.064 -0.0135 3.4281 0.4524 41143TIP3 OH294327 6.155 10.865 11.983 0.0072 -0.8489 0.5198 41143TIP3 H194328 6.172 10.926 11.911 -0.1196 -1.5854 -0.1540 41143TIP3 H294329 6.189 10.909 12.061 1.3911 -0.5994 -0.1946 41144TIP3 OH294330 1.336 6.500 12.872 -0.3398 -0.1214 -0.8242 41144TIP3 H194331 1.313 6.526 12.782 0.5887 1.1841 -0.7116 41144TIP3 H294332 1.397 6.567 12.901 1.1142 -1.7360 0.0172 41145TIP3 OH294333 1.545 4.399 11.943 0.0638 0.4703 -0.3751 41145TIP3 H194334 1.584 4.481 11.973 0.9509 0.3835 -1.2436 41145TIP3 H294335 1.537 4.409 11.848 -2.6525 0.7328 -0.2064 41146TIP3 OH294336 1.179 2.872 4.964 -0.0159 0.3923 -0.4459 41146TIP3 H194337 1.100 2.830 4.999 1.3821 -0.2602 2.1306 41146TIP3 H294338 1.200 2.940 5.028 -0.3029 2.8949 -2.8237 41147TIP3 OH294339 10.158 4.990 14.689 -0.3954 -0.1363 0.1688 41147TIP3 H194340 10.191 5.054 14.752 -3.4981 1.9105 -0.0277 41147TIP3 H294341 10.127 4.917 14.742 0.8353 -0.3271 0.6370 41148TIP3 OH294342 5.518 9.228 1.513 -0.1939 0.0572 0.3371 41148TIP3 H194343 5.482 9.145 1.484 0.0078 -0.7157 2.1595 41148TIP3 H294344 5.441 9.284 1.525 -0.4629 -0.3316 0.4588 41149TIP3 OH294345 0.844 10.040 5.949 0.3642 0.3469 -0.2858 41149TIP3 H194346 0.812 10.010 6.034 -1.2957 1.1773 -0.5715 41149TIP3 H294347 0.801 10.125 5.936 1.1844 0.5872 -1.6106 41150TIP3 OH294348 4.850 0.119 14.338 0.1476 0.1456 -0.1868 41150TIP3 H194349 4.823 0.210 14.343 0.1378 0.0967 0.7173 41150TIP3 H294350 4.845 0.086 14.428 1.7981 -0.2678 -0.2060 41151TIP3 OH294351 1.667 9.479 4.397 0.6074 -0.0164 -0.3184 41151TIP3 H194352 1.721 9.555 4.418 2.0024 -1.2114 0.5589 41151TIP3 H294353 1.729 9.408 4.386 -0.6481 -0.9732 -1.4868 41152TIP3 OH294354 3.111 10.332 13.963 0.2704 0.5163 0.2320 41152TIP3 H194355 3.130 10.294 14.049 -0.0287 -0.6169 -0.1929 41152TIP3 H294356 3.102 10.257 13.905 -0.6063 1.2325 -0.5770 41153TIP3 OH294357 11.992 4.999 4.985 0.1676 -0.1246 0.2079 41153TIP3 H194358 12.033 4.988 5.071 0.2597 -2.2647 -0.0690 41153TIP3 H294359 11.918 5.058 5.001 0.0603 -0.6398 1.7951 41154TIP3 OH294360 8.637 7.388 4.451 -0.2398 0.3951 0.3266 41154TIP3 H194361 8.565 7.364 4.392 0.0825 0.1319 0.0355 41154TIP3 H294362 8.715 7.386 4.395 -0.0479 0.9795 0.5670 41155TIP3 OH294363 10.691 4.710 11.680 -0.3189 0.3017 0.0037 41155TIP3 H194364 10.599 4.730 11.695 -0.2420 1.8250 -1.2762 41155TIP3 H294365 10.736 4.750 11.754 -0.5980 0.5647 0.0344 41156TIP3 OH294366 0.449 10.025 11.877 -0.3856 0.2616 -0.6294 41156TIP3 H194367 0.406 10.014 11.962 -2.7472 0.7597 -1.6853 41156TIP3 H294368 0.456 9.936 11.842 0.6421 0.0487 0.0545 41157TIP3 OH294369 10.362 6.886 11.592 0.7594 -0.8936 -0.1001 41157TIP3 H194370 10.292 6.827 11.565 0.3068 -1.0824 1.3936 41157TIP3 H294371 10.443 6.843 11.564 0.4137 -2.0338 0.5951 41158TIP3 OH294372 5.756 8.049 5.100 -0.3056 -0.3037 -0.4642 41158TIP3 H194373 5.678 8.085 5.059 0.0817 1.0134 -0.1012 41158TIP3 H294374 5.828 8.076 5.042 0.1850 1.0746 0.7251 41159TIP3 OH294375 6.352 10.159 3.527 0.0679 -0.2274 -0.4343 41159TIP3 H194376 6.411 10.131 3.597 0.0310 3.4467 1.3140 41159TIP3 H294377 6.373 10.103 3.453 2.1479 -2.4096 1.6444 41160TIP3 OH294378 8.714 9.609 3.898 0.4512 1.0301 -0.1797 41160TIP3 H194379 8.742 9.634 3.810 1.8916 -0.9285 -0.3409 41160TIP3 H294380 8.659 9.532 3.884 1.1998 0.3274 0.6688 41161TIP3 OH294381 9.650 3.508 0.291 0.1792 -0.0212 0.5898 41161TIP3 H194382 9.569 3.517 0.340 0.9571 -1.2047 2.1819 41161TIP3 H294383 9.625 3.466 0.209 -0.9637 0.7826 0.5094 41162TIP3 OH294384 8.783 6.574 0.738 -0.1785 -0.4905 -0.3002 41162TIP3 H194385 8.834 6.650 0.712 1.0488 -0.9975 0.5294 41162TIP3 H294386 8.755 6.594 0.828 1.0182 -1.4167 0.3075 41163TIP3 OH294387 9.398 10.998 10.738 0.7495 -0.8695 -0.2762 41163TIP3 H194388 9.477 11.012 10.789 -0.6272 -0.0692 1.7801 41163TIP3 H294389 9.391 10.903 10.730 0.2379 -1.1520 2.4783 41164TIP3 OH294390 4.888 9.322 13.529 -0.3080 -0.4609 -1.0705 41164TIP3 H194391 4.975 9.304 13.567 -1.2306 1.2134 2.2025 41164TIP3 H294392 4.837 9.244 13.548 0.0719 -0.8660 -1.6913 41165TIP3 OH294393 2.402 9.342 15.018 -0.4007 -0.3925 -0.8436 41165TIP3 H194394 2.447 9.288 15.083 1.3742 -0.6605 -2.2422 41165TIP3 H294395 2.401 9.430 15.056 1.9541 -0.2286 -1.0357 41166TIP3 OH294396 8.649 3.013 11.832 -0.9297 -0.0011 -0.8701 41166TIP3 H194397 8.724 2.956 11.817 -1.3815 -1.3155 1.3586 41166TIP3 H294398 8.673 3.066 11.907 -1.8601 0.2320 -0.7186 41167TIP3 OH294399 10.509 5.929 4.322 0.5169 0.0244 -0.1441 41167TIP3 H194400 10.429 5.888 4.288 0.5170 -0.0496 -0.0510 41167TIP3 H294401 10.503 5.919 4.417 1.4782 -1.5279 -0.2148 41168TIP3 OH294402 11.599 10.888 12.750 0.0864 0.5679 -0.0232 41168TIP3 H194403 11.649 10.965 12.721 -0.1340 -0.0352 -2.1441 41168TIP3 H294404 11.515 10.923 12.777 0.0819 1.1256 -0.7216 41169TIP3 OH294405 10.348 8.792 2.699 -0.1440 -0.0352 -0.3158 41169TIP3 H194406 10.305 8.819 2.618 -1.4710 1.0474 0.7037 41169TIP3 H294407 10.352 8.871 2.752 0.5451 -0.7606 0.7633 41170TIP3 OH294408 0.409 2.623 14.819 0.2373 -0.0248 -0.0013 41170TIP3 H194409 0.323 2.586 14.800 0.6882 -0.9222 -0.3546 41170TIP3 H294410 0.391 2.715 14.839 -0.8436 -0.2788 0.3088 41171TIP3 OH294411 11.579 0.111 0.790 -0.4882 -0.2019 -0.1198 41171TIP3 H194412 11.535 0.168 0.727 0.3969 0.9764 0.2911 41171TIP3 H294413 11.509 0.056 0.826 -1.5341 1.2254 0.1085 41172TIP3 OH294414 6.812 10.754 12.581 -0.1007 0.0450 -0.0015 41172TIP3 H194415 6.735 10.704 12.555 0.7560 -1.3292 -0.0569 41172TIP3 H294416 6.782 10.844 12.588 -1.0785 0.0102 -2.6905 41173TIP3 OH294417 8.808 3.436 2.259 -0.1730 -0.1464 0.1686 41173TIP3 H194418 8.757 3.516 2.254 -0.2291 -0.0318 1.9868 41173TIP3 H294419 8.812 3.404 2.169 -2.0270 0.7100 -0.2492 41174TIP3 OH294420 4.921 4.548 3.268 -0.0848 0.0056 -0.1506 41174TIP3 H194421 4.931 4.616 3.335 0.2419 0.7205 -0.9154 41174TIP3 H294422 4.964 4.471 3.306 -1.8451 -0.2956 1.4078 41175TIP3 OH294423 3.293 0.123 11.236 -0.3617 0.6354 0.4479 41175TIP3 H194424 3.318 0.079 11.155 -0.0546 0.2832 0.7308 41175TIP3 H294425 3.321 0.064 11.306 0.8969 1.6774 0.8677 41176TIP3 OH294426 3.119 9.872 2.346 -0.2001 -0.5515 -0.1445 41176TIP3 H194427 3.075 9.805 2.295 -0.3632 -0.0201 -0.7145 41176TIP3 H294428 3.058 9.946 2.347 0.3032 -0.1259 -0.2008 41177TIP3 OH294429 1.501 7.907 4.578 0.2983 0.4298 0.4160 41177TIP3 H194430 1.526 7.956 4.499 1.5331 0.8958 1.0632 41177TIP3 H294431 1.438 7.964 4.622 -0.3196 0.2120 -0.1837 41178TIP3 OH294432 5.798 2.767 14.351 0.4324 0.0846 0.1184 41178TIP3 H194433 5.710 2.804 14.350 0.0991 -0.4844 2.3176 41178TIP3 H294434 5.856 2.842 14.360 0.3136 0.5701 -2.6001 41179TIP3 OH294435 7.561 1.506 9.317 -0.3268 -0.5350 1.0664 41179TIP3 H194436 7.547 1.473 9.228 0.6188 -1.1807 1.1456 41179TIP3 H294437 7.553 1.429 9.373 -3.2746 0.2123 1.8450 41180TIP3 OH294438 4.897 8.775 6.154 0.1603 -0.0521 0.1670 41180TIP3 H194439 4.916 8.681 6.146 -0.7592 -0.2066 -0.4457 41180TIP3 H294440 4.885 8.804 6.064 0.2371 0.6126 0.3705 41181TIP3 OH294441 3.938 0.633 10.071 0.1599 -0.1354 -0.0269 41181TIP3 H194442 3.876 0.627 9.999 1.7764 0.4700 -1.5380 41181TIP3 H294443 4.001 0.563 10.055 0.7394 0.2252 0.6112 41182TIP3 OH294444 11.561 11.879 4.011 0.3011 -0.0755 -0.1253 41182TIP3 H194445 11.504 11.927 4.071 -1.3300 -2.1041 0.0468 41182TIP3 H294446 11.561 11.790 4.044 3.2167 -0.3018 -0.4504 41183TIP3 OH294447 4.435 6.103 2.399 -0.6491 0.2286 -0.4144 41183TIP3 H194448 4.410 6.192 2.424 1.3621 0.9507 -0.7312 41183TIP3 H294449 4.363 6.048 2.428 -0.7986 1.6496 2.1412 41184TIP3 OH294450 10.597 3.810 0.750 0.3485 0.0651 0.5592 41184TIP3 H194451 10.656 3.885 0.755 1.0509 -0.3936 -0.5364 41184TIP3 H294452 10.612 3.761 0.831 0.7991 0.4449 0.7037 41185TIP3 OH294453 10.856 6.543 10.511 0.4175 -0.1663 -0.5550 41185TIP3 H194454 10.946 6.531 10.541 0.0252 -1.4573 0.1865 41185TIP3 H294455 10.804 6.487 10.569 -0.9805 1.2611 -0.3731 41186TIP3 OH294456 1.149 3.413 5.516 -0.8603 0.3669 0.5738 41186TIP3 H194457 1.101 3.336 5.483 1.4534 -1.0707 0.3222 41186TIP3 H294458 1.186 3.453 5.437 1.2974 -0.6898 0.9846 41187TIP3 OH294459 6.727 6.223 9.929 1.1071 -0.4951 0.0871 41187TIP3 H194460 6.672 6.265 9.994 0.5022 -1.3378 0.1287 41187TIP3 H294461 6.775 6.295 9.888 0.3610 0.1913 0.4010 41188TIP3 OH294462 10.236 10.485 5.225 0.2814 0.3697 -0.1312 41188TIP3 H194463 10.178 10.422 5.182 -0.4404 2.1310 -1.9282 41188TIP3 H294464 10.231 10.462 5.317 -1.4135 -1.0340 -0.4993 41189TIP3 OH294465 5.623 6.482 9.519 -0.7280 0.5799 -0.2452 41189TIP3 H194466 5.651 6.476 9.428 -0.1909 -1.1681 -0.0079 41189TIP3 H294467 5.702 6.505 9.567 -0.6623 0.0093 -0.0690 41190TIP3 OH294468 2.347 9.091 11.037 0.8528 -0.3335 -0.0899 41190TIP3 H194469 2.307 9.116 10.953 0.9489 -0.0742 -0.0587 41190TIP3 H294470 2.425 9.145 11.044 0.8228 -0.3242 0.1883 41191TIP3 OH294471 5.081 5.642 15.279 -0.3152 0.0012 0.7626 41191TIP3 H194472 5.018 5.683 15.338 -0.4273 -1.4918 1.7410 41191TIP3 H294473 5.030 5.616 15.203 -0.4321 0.7724 0.5764 41192TIP3 OH294474 9.236 4.956 3.279 0.6340 0.4228 -0.0167 41192TIP3 H194475 9.216 5.050 3.285 -1.9216 -0.1191 1.4949 41192TIP3 H294476 9.251 4.929 3.370 0.7063 -0.7516 -0.3632 41193TIP3 OH294477 8.151 5.193 0.242 -0.2643 0.3203 0.1252 41193TIP3 H194478 8.073 5.244 0.260 -0.8557 0.1465 -1.8051 41193TIP3 H294479 8.122 5.102 0.245 -0.2140 0.2633 -0.8822 41194TIP3 OH294480 0.118 6.719 13.143 -0.0304 0.3352 -0.3733 41194TIP3 H194481 0.143 6.750 13.056 1.0486 -1.5414 -0.7902 41194TIP3 H294482 0.050 6.653 13.127 -1.9160 1.9730 0.4490 41195TIP3 OH294483 7.608 6.124 1.621 0.4750 0.3394 0.0410 41195TIP3 H194484 7.523 6.123 1.578 -0.4102 1.9773 1.6336 41195TIP3 H294485 7.589 6.142 1.713 2.5284 0.6128 0.4698 41196TIP3 OH294486 1.640 1.094 2.248 0.0595 0.4789 -0.0755 41196TIP3 H194487 1.690 1.169 2.218 0.7699 -0.3587 -1.0402 41196TIP3 H294488 1.705 1.034 2.284 -0.5664 0.5800 1.3238 41197TIP3 OH294489 12.011 6.738 1.872 -0.2749 0.4629 0.7640 41197TIP3 H194490 11.919 6.733 1.844 -0.5328 -1.3653 1.7664 41197TIP3 H294491 12.013 6.811 1.934 -0.8867 0.9491 0.2331 41198TIP3 OH294492 1.318 9.443 12.210 0.2899 0.3324 0.0732 41198TIP3 H194493 1.370 9.370 12.176 0.4451 0.6236 -0.3097 41198TIP3 H294494 1.381 9.498 12.256 0.0345 -0.2227 1.1318 41199TIP3 OH294495 3.619 0.001 10.090 0.0450 -0.4482 -0.0089 41199TIP3 H194496 3.549 0.065 10.077 -0.4451 -0.7185 1.1100 41199TIP3 H294497 3.646 12.099 10.002 -0.1519 0.8566 -0.4607 41200TIP3 OH294498 5.875 6.200 4.821 0.0078 0.7808 0.0689 41200TIP3 H194499 5.888 6.272 4.759 -0.9115 -0.2639 -1.4299 41200TIP3 H294500 5.871 6.122 4.765 1.0212 -0.4495 1.6423 41201TIP3 OH294501 10.289 11.602 11.579 -0.2641 -0.0689 -0.1399 41201TIP3 H194502 10.230 11.642 11.643 0.7657 -0.0841 0.8577 41201TIP3 H294503 10.262 11.511 11.575 -2.0207 0.4619 -1.7263 41202TIP3 OH294504 7.477 8.187 3.312 0.5597 -0.4110 -0.4366 41202TIP3 H194505 7.447 8.100 3.288 -0.9731 0.3350 -1.3803 41202TIP3 H294506 7.400 8.229 3.351 1.1654 0.6421 -0.3339 41203TIP3 OH294507 5.782 1.166 9.567 0.6127 -0.7962 0.3497 41203TIP3 H194508 5.766 1.239 9.627 -1.5097 -0.7015 -0.2521 41203TIP3 H294509 5.846 1.201 9.504 0.8138 0.0020 0.9758 41204TIP3 OH294510 10.591 4.125 4.472 -0.3145 -0.2788 0.2372 41204TIP3 H194511 10.664 4.166 4.518 -0.1725 0.2057 -0.3959 41204TIP3 H294512 10.512 4.160 4.514 -0.2010 0.9038 -0.4831 41205TIP3 OH294513 10.886 7.064 11.506 0.2042 -0.4035 0.5533 41205TIP3 H194514 10.810 7.066 11.448 0.2930 0.3202 0.4412 41205TIP3 H294515 10.860 7.009 11.580 -0.2220 -0.6216 0.2435 41206TIP3 OH294516 6.021 7.620 12.995 0.3082 -0.5394 0.2491 41206TIP3 H194517 5.972 7.633 12.913 0.8518 -1.0742 -0.1694 41206TIP3 H294518 6.112 7.638 12.971 0.2845 0.8499 1.1182 41207TIP3 OH294519 5.462 10.312 10.966 0.5264 -0.0925 0.2024 41207TIP3 H194520 5.523 10.240 10.949 -0.4328 -0.4015 -2.3881 41207TIP3 H294521 5.488 10.381 10.905 -0.9701 0.2123 -0.1281 41208TIP3 OH294522 11.020 6.495 10.229 0.4288 0.2843 -0.1806 41208TIP3 H194523 11.096 6.491 10.171 0.4137 -1.1265 -0.1305 41208TIP3 H294524 11.006 6.588 10.244 3.0308 0.5839 0.9403 41209TIP3 OH294525 11.336 9.757 0.313 0.3380 0.4532 0.3017 41209TIP3 H194526 11.429 9.758 0.291 0.4281 1.3550 0.6887 41209TIP3 H294527 11.324 9.676 0.363 1.0317 0.6113 0.7385 41210TIP3 OH294528 11.714 5.235 4.394 -0.2882 -0.6663 0.8899 41210TIP3 H194529 11.638 5.290 4.413 -0.9388 -0.5386 -1.7261 41210TIP3 H294530 11.763 5.284 4.328 1.4771 -1.2855 1.6897 41211TIP3 OH294531 0.777 5.260 5.491 0.5821 -0.1180 0.1723 41211TIP3 H194532 0.795 5.247 5.398 -0.5581 1.4232 -0.3020 41211TIP3 H294533 0.771 5.355 5.501 0.4138 -0.2756 1.7746 41212TIP3 OH294534 9.855 10.816 5.860 -0.0222 0.4497 0.2806 41212TIP3 H194535 9.917 10.744 5.867 -0.7257 -0.0977 1.0459 41212TIP3 H294536 9.798 10.807 5.937 -1.5421 0.4773 -0.7941 41213TIP3 OH294537 10.806 3.927 2.505 0.3674 0.4778 0.2333 41213TIP3 H194538 10.792 3.991 2.435 -1.4885 0.3191 0.4294 41213TIP3 H294539 10.720 3.890 2.523 1.0770 -0.6916 1.4780 41214TIP3 OH294540 11.131 10.441 13.194 0.0698 0.0893 -0.1263 41214TIP3 H194541 11.067 10.411 13.258 0.9295 0.7426 1.0723 41214TIP3 H294542 11.213 10.398 13.220 1.1028 2.6125 1.0311 41215TIP3 OH294543 0.365 7.018 5.501 -0.0420 0.3438 -0.0324 41215TIP3 H194544 0.401 6.931 5.488 0.3729 0.2573 1.4861 41215TIP3 H294545 0.336 7.019 5.593 0.4426 1.9585 0.1490 41216TIP3 OH294546 0.249 1.594 2.979 -0.1356 0.4490 0.0532 41216TIP3 H194547 0.291 1.677 3.001 -1.0471 0.3950 2.2850 41216TIP3 H294548 0.156 1.615 2.974 -0.2513 -0.1965 -0.7929 41217TIP3 OH294549 12.092 5.769 12.176 -0.1471 -0.2933 0.1272 41217TIP3 H194550 0.019 5.798 12.101 0.5447 0.8406 1.0002 41217TIP3 H294551 0.032 5.762 12.247 -1.2954 2.3692 1.5975 41218TIP3 OH294552 6.042 9.282 11.807 -0.3548 -0.0860 0.2877 41218TIP3 H194553 6.014 9.346 11.741 -1.2146 -0.9796 -0.2261 41218TIP3 H294554 5.980 9.294 11.879 0.6058 0.9167 0.9798 41219TIP3 OH294555 3.381 8.044 12.241 -0.5828 -0.4252 -0.2581 41219TIP3 H194556 3.441 7.969 12.242 1.7060 1.2989 -0.7730 41219TIP3 H294557 3.425 8.109 12.187 -2.0688 1.6419 0.8762 41220TIP3 OH294558 6.220 2.893 0.941 0.2164 0.1679 -0.0527 41220TIP3 H194559 6.184 2.973 0.901 -0.2230 -0.7866 -1.6438 41220TIP3 H294560 6.206 2.905 1.035 -0.5290 1.6261 -0.3184 41221TIP3 OH294561 5.460 4.814 15.392 -1.1542 0.1074 -0.3645 41221TIP3 H194562 5.419 4.736 15.429 0.2768 0.6597 2.6865 41221TIP3 H294563 5.409 4.888 15.428 -0.7162 0.6541 -0.8437 41222TIP3 OH294564 4.721 10.608 3.496 -0.2043 0.0688 0.1986 41222TIP3 H194565 4.648 10.548 3.506 1.0622 -1.3836 1.1923 41222TIP3 H294566 4.769 10.602 3.579 0.9875 1.0574 -0.3717 41223TIP3 OH294567 9.814 8.063 0.839 -0.1266 0.2812 -0.2929 41223TIP3 H194568 9.854 8.121 0.904 -0.7061 0.3077 0.0501 41223TIP3 H294569 9.872 8.068 0.763 -0.8995 2.4249 -0.8195 41224TIP3 OH294570 2.769 9.679 15.186 -0.0012 0.6013 0.0474 41224TIP3 H194571 2.831 9.697 15.116 0.5820 0.6625 0.5654 41224TIP3 H294572 2.763 9.583 15.190 0.8001 0.5647 0.6155 41225TIP3 OH294573 10.804 10.157 11.010 -0.0588 -0.1615 0.1891 41225TIP3 H194574 10.738 10.097 11.044 -0.6767 -0.0841 -0.8227 41225TIP3 H294575 10.792 10.237 11.060 0.1077 -0.5477 0.8618 41226TIP3 OH294576 12.053 3.501 1.665 0.0785 0.1464 0.0096 41226TIP3 H194577 11.968 3.506 1.623 -0.3212 -0.0679 0.7816 41226TIP3 H294578 12.109 3.558 1.613 0.1757 -1.7644 -2.1540 41227TIP3 OH294579 6.141 10.027 4.497 -0.1985 -0.2457 -0.3842 41227TIP3 H194580 6.128 10.002 4.405 1.3982 -1.0246 -0.4222 41227TIP3 H294581 6.108 9.952 4.547 1.4406 -1.0375 -0.4207 41228TIP3 OH294582 9.916 2.353 4.786 0.1810 -0.2766 0.1384 41228TIP3 H194583 9.881 2.305 4.861 0.0888 -0.4542 -0.0187 41228TIP3 H294584 9.915 2.290 4.714 1.2927 -0.4292 0.2522 41229TIP3 OH294585 1.376 2.037 12.996 -0.0171 -0.0355 0.4624 41229TIP3 H194586 1.293 2.079 12.978 -0.1939 -0.7144 -0.4330 41229TIP3 H294587 1.383 2.035 13.091 -0.4868 1.0334 0.5279 41230TIP3 OH294588 0.526 5.673 10.590 0.3379 -0.0360 -0.1461 41230TIP3 H194589 0.525 5.580 10.611 -2.1359 0.0402 0.3232 41230TIP3 H294590 0.561 5.715 10.669 -0.9963 -0.4049 0.6752 41231TIP3 OH294591 10.639 6.737 13.498 -0.2995 0.0337 0.0783 41231TIP3 H194592 10.588 6.669 13.455 1.1071 -1.2742 0.4060 41231TIP3 H294593 10.657 6.801 13.428 0.0513 -0.9308 -0.7393 41232TIP3 OH294594 10.567 2.596 0.494 0.9307 -0.3977 0.7532 41232TIP3 H194595 10.558 2.690 0.508 -0.6080 -0.4768 0.4914 41232TIP3 H294596 10.477 2.562 0.501 1.3973 -1.7767 0.3787 41233TIP3 OH294597 7.007 3.135 12.194 -0.4148 -0.4537 0.2182 41233TIP3 H194598 7.029 3.048 12.161 -0.7545 -0.3490 -0.2918 41233TIP3 H294599 7.031 3.132 12.287 0.0467 -0.9252 0.0881 41234TIP3 OH294600 10.690 10.400 0.908 0.3793 -0.3850 -0.6705 41234TIP3 H194601 10.653 10.482 0.875 -0.2297 -1.0456 -1.6792 41234TIP3 H294602 10.699 10.345 0.831 -0.9118 -1.9139 0.2103 41235TIP3 OH294603 9.341 10.554 5.230 0.1598 -0.2506 0.2079 41235TIP3 H194604 9.339 10.460 5.213 -0.5880 -0.0725 -0.8064 41235TIP3 H294605 9.262 10.571 5.280 0.3692 -0.1819 0.5162 41236TIP3 OH294606 10.246 0.498 4.044 0.3673 0.0606 0.8117 41236TIP3 H194607 10.254 0.511 4.139 -2.2719 -0.1067 1.1539 41236TIP3 H294608 10.229 0.405 4.035 -0.2955 0.2237 0.2939 41237TIP3 OH294609 1.231 11.471 11.486 0.5846 0.3337 0.2213 41237TIP3 H194610 1.159 11.441 11.542 1.3975 -2.9153 -0.2761 41237TIP3 H294611 1.308 11.466 11.541 1.0017 -0.2631 -0.4006 41238TIP3 OH294612 6.538 2.519 4.997 0.3996 -0.0346 -0.2047 41238TIP3 H194613 6.527 2.611 5.019 -2.0645 -0.4679 0.7191 41238TIP3 H294614 6.615 2.517 4.939 1.0535 2.4412 0.4654 41239TIP3 OH294615 10.308 4.984 2.794 0.2861 0.6437 0.4241 41239TIP3 H194616 10.378 4.926 2.825 0.7059 0.1937 -1.2261 41239TIP3 H294617 10.228 4.945 2.829 0.6516 -0.3705 0.1980 41240TIP3 OH294618 10.973 10.290 0.376 -0.3624 -0.0226 0.0736 41240TIP3 H194619 11.032 10.338 0.435 0.4928 -0.3581 -0.4994 41240TIP3 H294620 11.031 10.238 0.321 -1.1552 0.2039 -1.0023 41241TIP3 OH294621 1.065 5.708 6.818 0.1862 -0.5055 -0.0187 41241TIP3 H194622 1.030 5.649 6.885 2.8711 -1.4227 0.7110 41241TIP3 H294623 1.160 5.704 6.830 0.5846 2.2910 -1.4064 41242TIP3 OH294624 8.342 4.276 12.125 0.1911 0.5509 -0.1675 41242TIP3 H194625 8.391 4.194 12.114 1.6965 1.6240 -2.0312 41242TIP3 H294626 8.297 4.288 12.041 1.1334 2.3165 -0.4547 41243TIP3 OH294627 3.773 3.686 5.676 0.2362 -0.3056 -0.3594 41243TIP3 H194628 3.777 3.601 5.631 -0.7262 -0.4545 -0.1984 41243TIP3 H294629 3.860 3.723 5.665 0.8644 -1.5853 0.0838 41244TIP3 OH294630 10.112 3.497 10.493 -0.4942 0.3476 -0.2587 41244TIP3 H194631 10.054 3.434 10.535 -1.2565 -0.0179 -1.7769 41244TIP3 H294632 10.197 3.485 10.536 -0.8351 -1.1519 0.0291 41245TIP3 OH294633 5.816 6.099 11.749 0.1610 0.3043 -0.1288 41245TIP3 H194634 5.791 6.093 11.656 3.0623 0.0703 -0.9838 41245TIP3 H294635 5.799 6.012 11.784 -0.3718 0.2206 -0.5754 41246TIP3 OH294636 5.727 11.607 12.361 -0.2522 0.1596 -0.1992 41246TIP3 H194637 5.765 11.556 12.289 -1.4583 -0.8449 -0.1441 41246TIP3 H294638 5.668 11.669 12.317 0.2061 0.6154 -0.1759 41247TIP3 OH294639 2.615 0.009 5.311 0.5767 0.4114 0.1693 41247TIP3 H194640 2.704 0.018 5.277 1.0009 1.3908 1.4492 41247TIP3 H294641 2.586 0.098 5.328 -1.1153 0.1877 -1.2717 41248TIP3 OH294642 7.265 3.768 14.309 -0.3681 0.4226 0.0760 41248TIP3 H194643 7.250 3.733 14.396 -0.3728 1.7947 0.6548 41248TIP3 H294644 7.312 3.699 14.262 -0.8467 -0.5385 0.9804 41249TIP3 OH294645 9.367 1.986 3.854 -0.2840 -0.1374 0.0143 41249TIP3 H194646 9.334 1.922 3.790 -2.4268 0.6646 0.2307 41249TIP3 H294647 9.308 1.977 3.929 1.5302 -0.3080 1.4938 41250TIP3 OH294648 10.593 4.064 12.015 0.1428 -0.7206 -0.2922 41250TIP3 H194649 10.649 4.026 12.083 -0.9821 -0.2265 0.9675 41250TIP3 H294650 10.504 4.057 12.051 -0.5738 -1.0907 -2.0409 41251TIP3 OH294651 10.241 10.192 11.772 0.2178 -0.0406 -0.1942 41251TIP3 H194652 10.222 10.120 11.832 1.4010 1.0467 1.5773 41251TIP3 H294653 10.189 10.265 11.806 -0.4679 0.1433 -1.5848 41252TIP3 OH294654 9.566 3.877 3.149 -0.1325 0.0359 0.1977 41252TIP3 H194655 9.528 3.793 3.122 0.6624 0.2494 -1.7161 41252TIP3 H294656 9.650 3.853 3.189 -0.4580 -0.1510 0.7840 41253TIP3 OH294657 10.314 8.664 0.156 0.0422 -0.0465 0.2414 41253TIP3 H194658 10.318 8.673 0.251 -0.5737 -0.8489 0.3509 41253TIP3 H294659 10.399 8.627 0.132 0.4048 0.6555 0.4134 41254TIP3 OH294660 11.495 9.935 4.111 0.1810 -0.1790 0.0424 41254TIP3 H194661 11.476 10.010 4.054 -1.4183 -0.9241 -0.4596 41254TIP3 H294662 11.530 9.868 4.052 -0.3695 -0.5389 0.1108 41255TIP3 OH294663 7.050 3.619 2.502 -0.1594 -0.1881 0.1835 41255TIP3 H194664 7.128 3.565 2.515 0.3013 0.3464 -0.2586 41255TIP3 H294665 6.986 3.586 2.565 1.2412 0.9193 2.3248 41256TIP3 OH294666 3.492 9.175 2.572 0.2040 -0.2293 0.1944 41256TIP3 H194667 3.444 9.253 2.602 0.1067 0.3859 -1.4821 41256TIP3 H294668 3.583 9.205 2.566 0.0274 0.0409 -1.3363 41257TIP3 OH294669 5.918 1.117 2.867 -0.2854 -0.2006 -0.1934 41257TIP3 H194670 5.863 1.072 2.803 -0.3570 1.3304 -1.2590 41257TIP3 H294671 5.882 1.206 2.871 4.0316 2.1216 -3.6570 41258TIP3 OH294672 4.852 10.998 1.124 0.5105 0.3342 0.0728 41258TIP3 H194673 4.867 11.060 1.195 0.3376 0.4769 -0.0124 41258TIP3 H294674 4.928 11.006 1.067 0.8668 -0.1108 0.4803 41259TIP3 OH294675 11.836 6.354 6.568 -0.5788 -0.0358 0.0235 41259TIP3 H194676 11.775 6.381 6.499 0.0688 0.0695 -0.5182 41259TIP3 H294677 11.914 6.407 6.554 -0.7242 0.5795 1.3588 41260TIP3 OH294678 9.655 3.378 11.787 0.2572 -0.2563 0.3625 41260TIP3 H194679 9.633 3.403 11.877 -0.8977 1.0317 -0.2291 41260TIP3 H294680 9.668 3.462 11.742 0.3258 -0.8667 -0.7856 41261TIP3 OH294681 4.433 4.568 12.885 -0.2174 0.3712 0.3066 41261TIP3 H194682 4.436 4.490 12.940 0.8106 0.4262 0.3403 41261TIP3 H294683 4.386 4.633 12.939 -2.1180 -0.5319 -0.1740 41262TIP3 OH294684 5.519 0.195 3.888 -0.3696 0.1253 -0.0616 41262TIP3 H194685 5.535 0.122 3.828 0.6242 -0.1134 0.4772 41262TIP3 H294686 5.427 0.187 3.912 -0.6620 -0.0329 -1.2057 41263TIP3 OH294687 8.585 6.074 11.011 0.1496 0.1549 0.0105 41263TIP3 H194688 8.663 6.122 10.982 -0.4949 1.6119 0.5700 41263TIP3 H294689 8.564 6.113 11.096 -1.5877 0.2536 -0.4376 41264TIP3 OH294690 1.078 6.292 10.173 0.1686 -0.2950 -0.1168 41264TIP3 H194691 1.079 6.228 10.102 -1.1638 0.3628 -0.7692 41264TIP3 H294692 1.031 6.367 10.136 0.0536 0.3229 1.2441 41265TIP3 OH294693 2.129 7.636 2.103 -0.2422 -0.6243 0.5326 41265TIP3 H194694 2.073 7.668 2.174 -0.8899 0.5245 -0.4574 41265TIP3 H294695 2.196 7.704 2.092 -1.9626 0.8253 -1.9743 41266TIP3 OH294696 2.349 7.848 14.174 0.1052 -0.7558 -0.2227 41266TIP3 H194697 2.348 7.911 14.246 -0.4293 -1.4798 0.4202 41266TIP3 H294698 2.405 7.777 14.205 0.2270 -0.8691 -0.7011 41267TIP3 OH294699 10.029 3.567 9.569 -0.2865 -0.0527 0.6783 41267TIP3 H194700 10.004 3.636 9.507 0.2615 -0.9528 -0.5894 41267TIP3 H294701 9.961 3.570 9.636 -0.4618 1.4907 0.4787 41268TIP3 OH294702 9.898 5.270 4.722 0.0739 -0.0669 -0.0868 41268TIP3 H194703 9.941 5.355 4.732 -0.1196 0.1026 -0.6401 41268TIP3 H294704 9.841 5.280 4.646 0.7145 -0.9560 -0.7147 41269TIP3 OH294705 3.903 5.047 0.270 -0.2197 0.0316 0.0551 41269TIP3 H194706 3.920 5.128 0.222 -2.0524 0.2782 -0.2345 41269TIP3 H294707 3.883 4.982 0.203 1.4748 -0.7752 0.2689 41270TIP3 OH294708 8.967 8.813 1.189 -0.8629 0.8461 -0.0040 41270TIP3 H194709 8.962 8.908 1.181 -0.0255 0.9431 0.4453 41270TIP3 H294710 8.939 8.794 1.278 -0.6121 0.7157 0.0495 41271TIP3 OH294711 0.905 7.721 11.373 0.4216 -0.1775 -0.1673 41271TIP3 H194712 0.905 7.812 11.342 0.4276 -0.1779 -0.1693 41271TIP3 H294713 0.856 7.673 11.306 -0.7560 0.0491 0.5047 41272TIP3 OH294714 1.754 1.083 10.189 0.5044 0.1801 0.8668 41272TIP3 H194715 1.817 1.138 10.143 0.7234 0.0751 1.0412 41272TIP3 H294716 1.670 1.127 10.176 0.6337 0.3961 0.7538 41273TIP3 OH294717 8.528 4.378 11.589 0.0383 -0.2296 0.0352 41273TIP3 H194718 8.620 4.354 11.596 0.4160 0.5229 -1.7161 41273TIP3 H294719 8.529 4.474 11.580 -0.7026 -0.3804 -2.2000 41274TIP3 OH294720 2.756 9.628 3.273 -0.6324 0.1695 0.2761 41274TIP3 H194721 2.724 9.685 3.343 -0.6641 -0.0084 0.4065 41274TIP3 H294722 2.806 9.687 3.216 2.1844 -0.1679 2.1406 41275TIP3 OH294723 5.643 8.321 5.079 0.2475 -0.1823 -0.4047 41275TIP3 H194724 5.690 8.394 5.039 -2.9005 2.2141 -0.1128 41275TIP3 H294725 5.686 8.309 5.164 1.5400 0.5327 -0.9216 41276TIP3 OH294726 10.892 10.482 3.394 -0.5200 -0.1932 0.2420 41276TIP3 H194727 10.942 10.403 3.372 -0.4603 0.3872 -1.9228 41276TIP3 H294728 10.878 10.526 3.310 -1.3269 1.6562 1.2818 41277TIP3 OH294729 0.185 9.932 13.781 0.7422 -0.0609 0.2383 41277TIP3 H194730 0.215 9.964 13.866 1.4365 -0.1525 0.0270 41277TIP3 H294731 0.138 9.851 13.801 -1.6817 1.3804 0.8757 41278TIP3 OH294732 9.453 3.580 12.763 0.2479 -0.1361 0.3015 41278TIP3 H194733 9.360 3.583 12.784 0.0817 0.7886 -0.5041 41278TIP3 H294734 9.474 3.486 12.761 -0.9423 -0.4031 -0.6170 41279TIP3 OH294735 9.612 3.605 10.944 -0.7992 -0.2279 0.4945 41279TIP3 H194736 9.542 3.614 11.009 -1.6365 -0.9684 -0.2700 41279TIP3 H294737 9.693 3.624 10.992 -1.5402 0.9331 1.3310 41280TIP3 OH294738 0.909 9.016 14.631 0.7988 0.4267 0.0179 41280TIP3 H194739 0.854 9.090 14.607 -0.6631 -0.7485 -0.4125 41280TIP3 H294740 0.885 8.996 14.721 -2.9112 -2.7943 -1.4045 41281TIP3 OH294741 9.166 11.835 10.582 -0.5037 0.4138 0.2917 41281TIP3 H194742 9.218 11.805 10.656 -1.7639 -1.3808 0.4971 41281TIP3 H294743 9.223 11.899 10.538 1.7301 -1.1518 0.7063 41282TIP3 OH294744 11.399 6.900 12.743 0.0972 -0.3084 0.6072 41282TIP3 H194745 11.320 6.890 12.690 -0.2266 -0.2522 1.0683 41282TIP3 H294746 11.412 6.813 12.782 -0.8188 0.1488 2.0023 41283TIP3 OH294747 1.337 7.396 12.827 -0.5674 0.0326 -0.3055 41283TIP3 H194748 1.332 7.413 12.921 -0.5098 0.5321 -0.3908 41283TIP3 H294749 1.421 7.352 12.816 -1.8655 -2.8246 0.2835 41284TIP3 OH294750 10.661 1.812 13.311 -0.1245 -0.0936 -0.4989 41284TIP3 H194751 10.568 1.798 13.292 -0.5536 1.3410 0.3799 41284TIP3 H294752 10.671 1.789 13.403 0.3480 -0.0619 -0.5406 41285TIP3 OH294753 3.822 4.574 12.783 0.2393 0.2588 0.5781 41285TIP3 H194754 3.829 4.485 12.817 0.2469 0.1800 0.3718 41285TIP3 H294755 3.732 4.600 12.800 0.5114 0.5915 1.5623 41286TIP3 OH294756 8.892 11.875 10.611 0.0484 -0.5348 0.4032 41286TIP3 H194757 8.860 11.793 10.649 0.4498 -0.6170 0.5638 41286TIP3 H294758 8.969 11.851 10.560 -0.5999 -0.4537 -0.6430 41287TIP3 OH294759 7.470 9.364 4.073 0.8663 0.3797 -0.1926 41287TIP3 H194760 7.418 9.284 4.082 0.3670 0.8986 2.0640 41287TIP3 H294761 7.479 9.376 3.978 -1.5561 -0.7482 -0.6457 41288TIP3 OH294762 9.903 9.731 10.880 0.3525 -0.1413 0.5541 41288TIP3 H194763 9.839 9.756 10.947 0.1583 -1.5461 0.9127 41288TIP3 H294764 9.875 9.779 10.802 -0.9488 -0.4531 0.8082 41289TIP3 OH294765 9.910 9.600 0.596 0.0636 0.6644 0.3281 41289TIP3 H194766 9.940 9.621 0.508 3.3038 1.3985 1.4905 41289TIP3 H294767 9.857 9.676 0.621 -1.3237 0.2293 -1.0827 41290TIP3 OH294768 1.200 5.057 1.981 0.4860 0.1979 0.0237 41290TIP3 H194769 1.289 5.063 2.015 0.8525 -1.1139 -0.6666 41290TIP3 H294770 1.193 5.128 1.918 1.0806 0.2328 -0.0057 41291TIP3 OH294771 4.101 11.289 1.586 0.2546 0.0347 0.1216 41291TIP3 H194772 4.129 11.257 1.672 -0.9783 1.2204 1.0059 41291TIP3 H294773 4.117 11.383 1.589 1.9296 -0.1311 -1.6814 41292TIP3 OH294774 7.377 4.669 10.516 -0.1778 -0.3083 0.4775 41292TIP3 H194775 7.421 4.754 10.521 -1.6006 0.5390 -0.6411 41292TIP3 H294776 7.361 4.646 10.608 -2.2011 2.0039 0.8254 41293TIP3 OH294777 6.742 9.115 13.454 0.5335 0.5972 -0.0992 41293TIP3 H194778 6.653 9.110 13.419 0.8401 -0.6976 -0.7462 41293TIP3 H294779 6.759 9.028 13.489 1.2639 1.0652 0.7612 41294TIP3 OH294780 11.131 2.549 1.960 0.4252 0.5796 0.1738 41294TIP3 H194781 11.094 2.479 1.905 0.6508 -0.3633 1.1692 41294TIP3 H294782 11.127 2.513 2.049 1.9423 1.2316 0.5382 41295TIP3 OH294783 9.561 7.391 3.575 -0.8422 0.0744 0.3242 41295TIP3 H194784 9.473 7.358 3.559 -1.3464 0.0195 2.8438 41295TIP3 H294785 9.564 7.475 3.528 -2.9810 1.0799 1.8455 41296TIP3 OH294786 3.797 6.236 13.293 0.1048 -0.0822 -0.1233 41296TIP3 H194787 3.777 6.318 13.337 0.5530 -0.0014 -0.0660 41296TIP3 H294788 3.890 6.223 13.307 -0.1128 -1.0071 0.5472 41297TIP3 OH294789 10.682 0.328 3.264 -0.4980 0.3275 -0.4076 41297TIP3 H194790 10.674 0.260 3.330 -1.4364 1.0566 0.2512 41297TIP3 H294791 10.752 0.297 3.205 -0.1779 -0.6766 0.4845 41298TIP3 OH294792 6.199 0.999 9.475 0.2669 -1.2125 0.4394 41298TIP3 H194793 6.234 1.075 9.430 1.1191 -2.3719 -0.9466 41298TIP3 H294794 6.106 1.018 9.487 -0.2794 -1.2902 -2.8895 41299TIP3 OH294795 0.727 3.456 3.081 -0.3826 0.6144 -0.0429 41299TIP3 H194796 0.655 3.503 3.123 -2.1649 -2.4117 0.6221 41299TIP3 H294797 0.691 3.429 2.997 -0.1985 -1.1874 0.4188 41300TIP3 OH294798 3.776 11.359 10.473 0.1257 0.0269 -0.5775 41300TIP3 H194799 3.689 11.385 10.442 0.5047 -1.6577 -3.4527 41300TIP3 H294800 3.808 11.297 10.407 3.0279 -0.3823 1.0078 41301TIP3 OH294801 9.553 1.283 11.390 -0.0431 -0.0119 -0.1902 41301TIP3 H194802 9.458 1.296 11.393 0.2712 4.2709 -1.5458 41301TIP3 H294803 9.575 1.295 11.298 1.8721 -0.5698 0.1596 41302TIP3 OH294804 0.859 9.752 0.577 0.7654 0.7998 0.0277 41302TIP3 H194805 0.935 9.733 0.631 -0.7858 1.4876 2.6167 41302TIP3 H294806 0.831 9.666 0.544 0.4392 -0.0136 2.2694 41303TIP3 OH294807 8.759 9.308 14.548 -0.0479 0.0511 -0.2844 41303TIP3 H194808 8.705 9.375 14.505 -1.9026 -2.5539 -2.3558 41303TIP3 H294809 8.696 9.256 14.599 1.1733 -0.7248 0.4671 41304TIP3 OH294810 3.789 1.417 12.808 -0.6874 -1.0291 -0.7230 41304TIP3 H194811 3.863 1.389 12.862 0.6520 0.1262 -1.8698 41304TIP3 H294812 3.713 1.412 12.866 0.1521 -2.9025 0.3025 41305TIP3 OH294813 2.747 11.464 12.183 -0.0991 -0.1590 0.1517 41305TIP3 H194814 2.761 11.555 12.156 1.3052 -0.0409 1.1395 41305TIP3 H294815 2.765 11.465 12.278 -0.9047 -1.3029 0.3323 41306TIP3 OH294816 9.916 6.961 13.575 -0.2639 0.0364 -0.3913 41306TIP3 H194817 9.822 6.978 13.587 -0.1766 0.1451 0.1649 41306TIP3 H294818 9.930 6.876 13.615 -0.2130 -0.2109 -0.9177 41307TIP3 OH294819 0.707 6.489 3.039 -0.3801 -0.1897 -0.0052 41307TIP3 H194820 0.673 6.429 2.973 -1.4472 0.7930 -0.3916 41307TIP3 H294821 0.666 6.460 3.121 1.5802 -1.9188 0.4415 41308TIP3 OH294822 8.563 10.188 12.354 0.6036 0.0304 -0.6779 41308TIP3 H194823 8.594 10.108 12.310 2.7723 1.1452 -1.3550 41308TIP3 H294824 8.603 10.259 12.304 -0.5086 1.5191 0.4746 41309TIP3 OH294825 3.086 10.785 4.021 -0.4256 0.2963 -0.4077 41309TIP3 H194826 3.009 10.841 4.029 0.5946 1.4304 3.8174 41309TIP3 H294827 3.157 10.844 3.995 -0.4977 -0.3187 -2.1018 41310TIP3 OH294828 5.098 2.813 0.427 0.3082 -0.4228 0.5211 41310TIP3 H194829 5.123 2.722 0.416 1.5262 -0.3656 2.4761 41310TIP3 H294830 5.177 2.863 0.405 0.2252 0.0501 1.2465 41311TIP3 OH294831 11.199 11.345 13.169 0.3957 0.1173 -0.5692 41311TIP3 H194832 11.242 11.271 13.211 1.3098 -0.1276 -1.8542 41311TIP3 H294833 11.174 11.312 13.082 0.2083 1.1088 -0.9078 41312TIP3 OH294834 11.304 0.948 2.738 0.5566 -0.3014 0.1815 41312TIP3 H194835 11.299 0.991 2.653 1.8048 -0.8951 -0.2131 41312TIP3 H294836 11.245 0.999 2.794 1.2794 1.3539 -0.4988 41313TIP3 OH294837 1.047 3.985 1.150 -0.6998 -0.2834 0.1969 41313TIP3 H194838 1.042 3.915 1.085 0.0480 -1.7164 1.6053 41313TIP3 H294839 0.987 3.956 1.219 -2.1009 1.5968 -0.1453 41314TIP3 OH294840 11.004 3.518 12.009 0.2057 0.0903 0.3449 41314TIP3 H194841 10.963 3.550 11.928 0.3889 0.2580 0.3195 41314TIP3 H294842 11.098 3.533 11.996 0.1872 0.6722 0.8347 41315TIP3 OH294843 3.736 1.860 1.888 -0.2870 0.4930 -0.4300 41315TIP3 H194844 3.684 1.833 1.963 -0.4152 2.0761 0.1012 41315TIP3 H294845 3.817 1.811 1.895 -0.8302 -0.3594 -0.0140 41316TIP3 OH294846 11.095 5.359 14.821 -0.5141 0.1048 -0.4801 41316TIP3 H194847 11.129 5.285 14.871 -4.2404 -0.5117 1.5579 41316TIP3 H294848 11.098 5.331 14.730 1.0208 -1.2175 -0.0595 41317TIP3 OH294849 8.660 1.233 11.871 -0.5441 -0.1424 0.2886 41317TIP3 H194850 8.598 1.306 11.875 -1.2520 -0.6457 -0.9090 41317TIP3 H294851 8.746 1.274 11.880 -0.8946 0.9335 -0.8697 41318TIP3 OH294852 10.671 2.187 3.067 -0.1761 -0.2266 -0.2849 41318TIP3 H194853 10.709 2.173 3.153 2.4172 1.5014 -1.0104 41318TIP3 H294854 10.655 2.282 3.063 0.2764 -0.1785 -1.8514 41319TIP3 OH294855 5.030 3.507 15.276 -0.6564 0.3821 0.2753 41319TIP3 H194856 5.083 3.527 15.199 -0.6504 0.0995 0.2053 41319TIP3 H294857 5.068 3.561 15.346 0.7254 -0.9375 0.6085 41320TIP3 OH294858 5.344 7.545 4.674 0.1627 -0.0162 -0.2575 41320TIP3 H194859 5.402 7.469 4.673 -1.9507 -1.7310 0.9060 41320TIP3 H294860 5.256 7.509 4.661 -0.8821 2.2731 -0.0298 41321TIP3 OH294861 10.766 7.637 0.176 -0.1293 -0.2220 0.3346 41321TIP3 H194862 10.826 7.562 0.173 0.7979 0.5367 -1.3037 41321TIP3 H294863 10.713 7.630 0.097 -0.3496 0.6095 0.3930 41322TIP3 OH294864 8.372 11.727 10.245 -0.0421 -0.0606 0.3563 41322TIP3 H194865 8.330 11.789 10.304 1.5503 0.3647 1.0985 41322TIP3 H294866 8.391 11.651 10.300 1.3783 0.3043 0.4199 41323TIP3 OH294867 6.331 10.277 1.549 -0.2643 0.4717 0.4285 41323TIP3 H194868 6.291 10.325 1.476 0.8302 0.9345 0.1188 41323TIP3 H294869 6.421 10.308 1.553 -0.4404 0.8619 2.3453 41324TIP3 OH294870 7.941 6.688 14.282 -0.4169 -0.1324 -0.6518 41324TIP3 H194871 8.001 6.752 14.243 0.8600 -0.1188 1.1915 41324TIP3 H294872 7.878 6.741 14.331 1.3790 -0.1548 1.9266 41325TIP3 OH294873 10.286 0.236 10.439 -0.5071 0.5058 -0.2099 41325TIP3 H194874 10.200 0.196 10.426 -0.4462 0.2026 0.2783 41325TIP3 H294875 10.272 0.298 10.511 -0.2748 0.3024 0.0121 41326TIP3 OH294876 1.683 6.587 6.059 -0.1884 0.0433 -0.9274 41326TIP3 H194877 1.764 6.633 6.039 0.3995 -0.5763 -0.0250 41326TIP3 H294878 1.630 6.651 6.107 0.8132 -0.3210 0.7396 41327TIP3 OH294879 11.572 10.380 12.061 0.3861 0.0622 -0.3327 41327TIP3 H194880 11.648 10.414 12.014 1.4900 -1.7756 0.0015 41327TIP3 H294881 11.553 10.297 12.018 -0.9432 0.1171 0.1144 41328TIP3 OH294882 11.437 8.974 2.855 -0.2416 -0.1624 0.0383 41328TIP3 H194883 11.524 9.014 2.861 -0.9667 1.2316 4.0213 41328TIP3 H294884 11.386 9.034 2.801 0.9845 -0.6194 -1.7286 41329TIP3 OH294885 6.416 7.566 2.545 0.3680 0.1406 -0.1048 41329TIP3 H194886 6.485 7.571 2.611 0.5594 1.1355 -0.3577 41329TIP3 H294887 6.462 7.546 2.464 0.3483 0.6191 -0.2392 41330TIP3 OH294888 8.429 1.443 11.871 -0.3576 -1.0435 0.1701 41330TIP3 H194889 8.496 1.479 11.812 0.7774 -1.9783 0.8447 41330TIP3 H294890 8.357 1.505 11.865 1.8041 1.9164 1.8867 41331TIP3 OH294891 4.443 8.658 10.691 -0.2822 0.0595 0.1220 41331TIP3 H194892 4.362 8.631 10.648 -1.2046 -1.1454 2.4442 41331TIP3 H294893 4.434 8.753 10.701 -1.4674 -0.0732 0.4250 41332TIP3 OH294894 4.417 1.262 11.102 -0.8193 -0.3101 -0.4624 41332TIP3 H194895 4.332 1.239 11.066 -1.1987 1.7440 -1.0305 41332TIP3 H294896 4.426 1.356 11.084 0.5480 0.0289 1.6684 41333TIP3 OH294897 2.926 11.958 13.574 -0.4264 0.0337 0.5229 41333TIP3 H194898 2.977 11.953 13.493 -2.3575 -1.2936 -0.6824 41333TIP3 H294899 2.977 12.017 13.630 0.4762 1.8696 -2.0152 41334TIP3 OH294900 12.101 3.508 12.259 0.3095 -0.0195 -0.1498 41334TIP3 H194901 12.087 3.536 12.350 3.5643 0.8430 0.2411 41334TIP3 H294902 12.014 3.503 12.221 -1.1609 -0.1928 2.9563 41335TIP3 OH294903 1.334 8.335 6.053 0.0422 0.0730 0.3123 41335TIP3 H194904 1.274 8.265 6.077 0.3233 -0.5953 -0.8557 41335TIP3 H294905 1.417 8.291 6.036 0.0334 0.5621 -1.1906 41336TIP3 OH294906 10.159 2.047 0.352 0.2003 -0.3053 0.2798 41336TIP3 H194907 10.203 1.971 0.315 0.4530 0.5961 -1.3735 41336TIP3 H294908 10.223 2.117 0.347 -0.1032 0.0973 1.5732 41337TIP3 OH294909 1.568 8.872 5.963 -0.0029 0.1263 -0.1952 41337TIP3 H194910 1.642 8.890 5.905 0.4625 1.3456 0.7554 41337TIP3 H294911 1.493 8.915 5.920 0.3665 1.1418 0.1557 41338TIP3 OH294912 8.996 2.760 2.399 0.6379 -0.4062 -0.2723 41338TIP3 H194913 9.083 2.750 2.438 0.0012 1.1624 1.7345 41338TIP3 H294914 8.955 2.675 2.411 0.4140 0.0258 2.8586 41339TIP3 OH294915 6.077 8.516 0.685 -0.0140 -0.5206 -0.0973 41339TIP3 H194916 6.031 8.442 0.644 -1.5374 0.3792 -0.0785 41339TIP3 H294917 6.163 8.480 0.709 -0.3751 -2.0260 -0.9147 41340TIP3 OH294918 1.208 8.021 11.932 -0.3945 0.4344 -0.0146 41340TIP3 H194919 1.130 7.984 11.890 0.5436 -0.6871 -0.8318 41340TIP3 H294920 1.217 7.971 12.013 -0.1034 0.0284 -0.2913 41341TIP3 OH294921 4.007 12.057 9.307 -0.8687 -0.2252 -0.3959 41341TIP3 H194922 4.028 0.025 9.288 0.7444 -0.6658 -0.9088 41341TIP3 H294923 3.919 12.045 9.272 -0.0880 0.4418 -2.8325 41342TIP3 OH294924 11.709 1.299 0.393 -0.5051 -0.0410 -0.0689 41342TIP3 H194925 11.655 1.376 0.409 -0.5728 -0.1887 0.4164 41342TIP3 H294926 11.656 1.225 0.423 -0.2721 -0.2400 -0.1419 41343TIP3 OH294927 3.591 2.396 14.493 0.0234 0.3261 0.4504 41343TIP3 H194928 3.520 2.390 14.557 -0.4712 -1.5342 -0.1858 41343TIP3 H294929 3.626 2.307 14.489 0.6821 0.6288 -1.1292 41344TIP3 OH294930 4.410 4.082 10.965 -0.3716 -0.1145 0.2680 41344TIP3 H194931 4.317 4.077 10.984 -0.5684 -1.0939 -0.8273 41344TIP3 H294932 4.446 3.999 10.996 0.1703 0.3048 0.7952 41345TIP3 OH294933 0.771 2.748 13.929 -0.1950 -0.4594 -0.3717 41345TIP3 H194934 0.767 2.678 13.863 0.0348 0.2584 -1.1577 41345TIP3 H294935 0.856 2.736 13.971 0.0681 -0.3395 -0.8625 41346TIP3 OH294936 11.865 4.738 11.490 -0.5154 -0.3178 -0.5172 41346TIP3 H194937 11.935 4.675 11.501 -0.1837 0.2312 0.7450 41346TIP3 H294938 11.868 4.791 11.570 -4.0409 -1.9233 0.9164 41347TIP3 OH294939 11.552 8.813 10.474 -0.5484 0.4485 -0.2735 41347TIP3 H194940 11.543 8.741 10.412 -1.9695 0.1595 0.2290 41347TIP3 H294941 11.507 8.886 10.433 -1.9415 0.1132 0.5968 41348TIP3 OH294942 7.023 3.795 14.680 1.0386 -0.3817 -0.0930 41348TIP3 H194943 7.098 3.852 14.662 2.1942 -1.8746 -0.1842 41348TIP3 H294944 7.017 3.738 14.603 -1.4441 0.9316 -0.9998 41349TIP3 OH294945 9.688 9.486 12.174 0.0860 -1.0989 -0.6841 41349TIP3 H194946 9.596 9.490 12.201 -0.3750 -2.9594 -1.7957 41349TIP3 H294947 9.708 9.392 12.172 1.6380 -0.7824 -1.6766 41350TIP3 OH294948 4.233 11.537 13.284 0.1439 0.2007 -0.0164 41350TIP3 H194949 4.230 11.628 13.254 -1.3383 -0.0535 -0.7383 41350TIP3 H294950 4.316 11.503 13.251 0.2789 1.0329 -0.5500 41351TIP3 OH294951 0.731 1.254 14.299 0.6509 0.1774 -0.0605 41351TIP3 H194952 0.736 1.235 14.393 -1.1526 -0.6394 -0.0844 41351TIP3 H294953 0.668 1.326 14.293 1.3659 0.7682 -0.5975 41352TIP3 OH294954 0.364 6.932 1.082 -0.0378 0.5687 0.5740 41352TIP3 H194955 0.356 6.996 1.153 -0.8146 0.4456 0.6037 41352TIP3 H294956 0.418 6.976 1.016 -2.2346 2.1156 -0.3362 41353TIP3 OH294957 8.317 2.182 12.870 -0.5722 -0.4886 -0.4493 41353TIP3 H194958 8.403 2.200 12.832 0.0189 -2.9957 -0.4397 41353TIP3 H294959 8.323 2.093 12.904 -2.9555 -0.4784 0.2083 41354TIP3 OH294960 4.737 5.841 11.049 -0.0456 0.5155 -0.3407 41354TIP3 H194961 4.804 5.895 11.092 0.5081 0.4789 -1.1514 41354TIP3 H294962 4.783 5.797 10.978 0.0538 -2.7096 1.5345 41355TIP3 OH294963 9.953 5.753 9.924 0.0514 0.8718 0.1974 41355TIP3 H194964 9.865 5.770 9.892 -0.2682 0.5245 0.8594 41355TIP3 H294965 9.940 5.708 10.008 0.8547 -0.3368 -0.2906 41356TIP3 OH294966 8.828 8.596 2.370 0.0820 0.1315 -0.1027 41356TIP3 H194967 8.883 8.673 2.388 -0.1573 -0.0379 1.4868 41356TIP3 H294968 8.739 8.631 2.368 0.0675 0.0709 -0.5328 41357TIP3 OH294969 3.988 7.691 1.004 0.4049 0.2351 0.0557 41357TIP3 H194970 4.021 7.642 0.929 1.1538 0.5778 0.1468 41357TIP3 H294971 4.048 7.669 1.075 1.3121 1.9264 -0.1096 41358TIP3 OH294972 10.571 3.255 12.565 -0.1242 0.4211 0.4027 41358TIP3 H194973 10.479 3.242 12.543 -0.1242 -0.4212 0.8499 41358TIP3 H294974 10.571 3.333 12.621 -0.8043 -0.5868 1.8639 41359TIP3 OH294975 0.218 5.973 14.745 0.1742 0.2272 -0.1460 41359TIP3 H194976 0.303 5.968 14.703 1.2034 2.6361 1.4054 41359TIP3 H294977 0.237 5.975 14.839 -1.8556 -2.3097 0.4383 41360TIP3 OH294978 7.829 11.482 4.061 0.4861 0.0017 -0.1738 41360TIP3 H194979 7.892 11.516 4.125 0.2356 0.3191 -0.0915 41360TIP3 H294980 7.883 11.444 3.993 0.7891 0.7549 -0.3692 41361TIP3 OH294981 9.396 11.884 5.570 -0.4112 -0.6365 -0.0669 41361TIP3 H194982 9.372 11.894 5.662 0.6624 -1.4324 0.3264 41361TIP3 H294983 9.399 11.789 5.557 0.1549 -0.5358 -0.7129 41362TIP3 OH294984 7.906 1.182 12.957 0.5648 -0.4305 -0.2219 41362TIP3 H194985 7.896 1.276 12.963 -1.1461 -0.6594 1.0550 41362TIP3 H294986 7.891 1.161 12.865 -0.1876 0.4159 -0.2922 41363TIP3 OH294987 8.816 4.378 10.916 0.1276 0.0100 0.0468 41363TIP3 H194988 8.884 4.316 10.943 -0.7548 -0.3422 1.5725 41363TIP3 H294989 8.854 4.464 10.933 -0.0237 -0.1914 1.5670 41364TIP3 OH294990 0.562 2.965 5.435 -0.1683 0.0019 -0.1191 41364TIP3 H194991 0.507 2.912 5.494 0.5717 -0.4461 0.1924 41364TIP3 H294992 0.568 3.050 5.478 -1.4365 0.3898 -0.6639 41365TIP3 OH294993 7.423 2.113 12.953 0.2153 -0.2442 0.5644 41365TIP3 H194994 7.483 2.186 12.963 -1.3406 0.9664 1.4276 41365TIP3 H294995 7.480 2.038 12.933 1.7503 1.4591 -2.1398 41366TIP3 OH294996 6.470 10.411 0.742 -0.1442 0.1073 -0.2841 41366TIP3 H194997 6.456 10.487 0.685 3.4520 -0.1575 -1.8090 41366TIP3 H294998 6.414 10.343 0.707 -1.3716 1.2477 -0.6126 41367TIP3 OH294999 6.625 3.499 10.417 -0.2388 -0.1593 -0.0233 41367TIP3 H195000 6.572 3.524 10.493 -1.2675 1.0992 -1.1244 41367TIP3 H295001 6.601 3.407 10.401 -1.6454 0.2053 -0.1240 41368TIP3 OH295002 10.368 0.301 12.543 -0.1576 0.1239 -0.7729 41368TIP3 H195003 10.444 0.251 12.574 -0.4402 -0.1189 -0.4599 41368TIP3 H295004 10.292 0.252 12.575 -0.4408 0.7875 -0.4133 41369TIP3 OH295005 7.532 12.016 12.564 0.2212 -0.1352 0.5393 41369TIP3 H195006 7.454 12.011 12.620 0.0961 2.1388 0.6581 41369TIP3 H295007 7.604 11.989 12.620 -0.2667 -0.5610 0.9657 41370TIP3 OH295008 5.186 5.253 1.544 0.0502 -0.0609 -0.2007 41370TIP3 H195009 5.248 5.277 1.475 -0.6576 -0.3021 -0.9428 41370TIP3 H295010 5.114 5.209 1.497 0.0168 -1.1295 0.7996 41371TIP3 OH295011 11.902 8.999 12.531 -0.4595 0.1184 0.0034 41371TIP3 H195012 11.870 9.021 12.443 -0.2245 -0.6089 -0.2619 41371TIP3 H295013 11.840 9.044 12.589 1.1043 3.1847 -0.4901 41372TIP3 OH295014 5.594 0.220 11.902 -0.4980 -0.2091 0.7144 41372TIP3 H195015 5.625 0.310 11.905 1.5511 -0.7877 -0.8820 41372TIP3 H295016 5.573 0.204 11.810 1.6505 -2.0442 0.4409 41373TIP3 OH295017 0.847 8.017 4.807 -0.6645 0.1647 -0.0150 41373TIP3 H195018 0.907 7.942 4.805 -1.8679 -0.9323 2.0199 41373TIP3 H295019 0.888 8.078 4.869 -1.1652 -0.1700 0.6532 41374TIP3 OH295020 10.115 4.002 10.980 0.2646 -0.2620 -0.4405 41374TIP3 H195021 10.122 3.926 10.922 0.2752 1.4462 -2.7827 41374TIP3 H295022 10.185 3.989 11.044 1.3387 -1.4100 -1.7836 41375TIP3 OH295023 10.608 9.860 13.463 -0.2118 0.0628 0.4441 41375TIP3 H195024 10.644 9.780 13.499 0.7565 0.6796 0.8932 41375TIP3 H295025 10.679 9.897 13.411 -0.6480 0.6318 0.2384 41376TIP3 OH295026 2.930 10.405 4.692 -0.2700 -0.2505 -1.3195 41376TIP3 H195027 2.931 10.461 4.770 -0.5754 0.9094 -2.1318 41376TIP3 H295028 2.843 10.365 4.692 1.2070 -4.1071 1.5331 41377TIP3 OH295029 1.899 6.792 6.281 0.3675 0.0570 0.5036 41377TIP3 H195030 1.884 6.710 6.328 3.6466 0.2344 2.2268 41377TIP3 H295031 1.913 6.766 6.190 -0.7609 -0.9913 0.6096 41378TIP3 OH295032 5.170 11.580 10.348 0.0351 0.1828 -0.1932 41378TIP3 H195033 5.169 11.673 10.325 -0.3736 0.0393 -0.7838 41378TIP3 H295034 5.243 11.571 10.409 -1.4491 1.3477 1.8673 41379TIP3 OH295035 10.315 0.304 2.770 -0.4180 0.5435 -0.1744 41379TIP3 H195036 10.404 0.331 2.750 -0.3945 0.6606 0.0899 41379TIP3 H295037 10.304 0.324 2.863 -0.1410 -1.0562 0.2298 41380TIP3 OH295038 6.474 3.097 2.628 -0.4396 -0.1191 -0.3107 41380TIP3 H195039 6.434 3.136 2.550 -1.0381 -0.1458 -0.0217 41380TIP3 H295040 6.418 3.023 2.650 1.0817 -1.6022 -1.2602 41381TIP3 OH295041 7.512 7.151 5.108 0.2282 -0.1188 0.0515 41381TIP3 H195042 7.547 7.235 5.137 -1.8124 0.4213 1.1327 41381TIP3 H295043 7.428 7.142 5.154 1.1311 -3.5624 1.3387 41382TIP3 OH295044 11.301 1.833 14.856 -0.2663 -0.2453 -0.0752 41382TIP3 H195045 11.330 1.839 14.947 -2.5540 1.4073 0.6657 41382TIP3 H295046 11.369 1.878 14.806 1.7049 -2.3674 0.5753 41383TIP3 OH295047 7.888 1.308 10.329 -0.1615 0.6866 0.2315 41383TIP3 H195048 7.840 1.229 10.305 1.3407 -0.3260 0.4391 41383TIP3 H295049 7.820 1.374 10.343 -1.4381 -0.5147 -0.1023 41384TIP3 OH295050 6.250 3.129 1.335 0.1367 -0.3365 0.6161 41384TIP3 H195051 6.166 3.154 1.372 0.5228 0.1329 1.1788 41384TIP3 H295052 6.286 3.065 1.396 -0.0050 -0.8757 0.1465 41385TIP3 OH295053 7.432 0.523 3.630 -0.6660 0.1220 -0.1539 41385TIP3 H195054 7.495 0.478 3.574 -2.1671 0.2179 -1.9984 41385TIP3 H295055 7.475 0.528 3.715 1.3711 -0.7459 -1.0765 41386TIP3 OH295056 11.905 11.201 4.505 0.3265 -0.3035 0.8337 41386TIP3 H195057 11.818 11.164 4.518 -0.4168 1.5810 1.7028 41386TIP3 H295058 11.958 11.128 4.473 -2.1279 -0.9312 -2.2269 41387TIP3 OH295059 2.165 6.740 2.037 0.1814 -0.5189 -0.2400 41387TIP3 H195060 2.227 6.704 1.973 1.0772 1.5803 -0.6458 41387TIP3 H295061 2.112 6.802 1.987 -0.5853 -0.4549 0.6319 41388TIP3 OH295062 6.190 2.942 14.317 -0.5496 -0.0518 0.1704 41388TIP3 H195063 6.226 2.853 14.314 1.6831 0.7658 0.5596 41388TIP3 H295064 6.209 2.979 14.231 -0.4557 0.3991 0.3797 41389TIP3 OH295065 8.192 10.587 3.069 -0.5042 0.0523 -0.1924 41389TIP3 H195066 8.101 10.566 3.092 0.1100 -0.8311 1.6102 41389TIP3 H295067 8.244 10.526 3.121 1.1554 1.0240 -0.6554 41390TIP3 OH295068 11.018 8.056 11.506 -0.0538 -0.1887 -0.3487 41390TIP3 H195069 11.028 8.007 11.588 1.4522 -0.4731 -0.6688 41390TIP3 H295070 11.032 8.147 11.531 -0.8398 -0.1360 -0.0864 41391TIP3 OH295071 0.619 0.958 0.503 -0.1762 -0.0380 -0.1499 41391TIP3 H195072 0.678 0.988 0.433 0.2601 0.7672 0.5373 41391TIP3 H295073 0.629 1.024 0.572 -2.3963 0.5110 -0.2694 41392TIP3 OH295074 7.240 10.631 0.871 0.4496 -0.2337 0.4700 41392TIP3 H195075 7.154 10.629 0.829 -0.6370 -1.7352 2.6023 41392TIP3 H295076 7.261 10.539 0.888 2.9976 0.0053 -0.8868 41393TIP3 OH295077 11.694 1.029 10.406 0.3046 -0.5301 -0.2208 41393TIP3 H195078 11.648 0.998 10.485 2.2173 -1.7430 0.4951 41393TIP3 H295079 11.691 1.124 10.412 -1.7717 -0.5581 -0.0451 41394TIP3 OH295080 8.384 5.626 12.159 0.4867 -0.3700 -0.2384 41394TIP3 H195081 8.312 5.570 12.188 0.6871 0.3726 1.9302 41394TIP3 H295082 8.429 5.575 12.092 -0.3289 -2.0977 0.4573 41395TIP3 OH295083 11.585 2.396 1.558 0.0531 -0.2788 0.3134 41395TIP3 H195084 11.498 2.357 1.548 0.2946 -1.3607 2.0351 41395TIP3 H295085 11.583 2.437 1.645 1.7871 -1.8583 1.1650 41396TIP3 OH295086 3.048 1.524 5.153 0.7152 -0.3042 -0.3776 41396TIP3 H195087 2.994 1.484 5.086 0.1449 1.6305 -1.1492 41396TIP3 H295088 3.031 1.472 5.232 -0.8586 -0.8543 -1.0393 41397TIP3 OH295089 10.890 9.412 9.787 0.3004 0.2136 -0.3481 41397TIP3 H195090 10.811 9.465 9.775 -0.0073 -0.5664 -1.9618 41397TIP3 H295091 10.958 9.461 9.741 0.1876 -0.3635 -1.1508 41398TIP3 OH295092 5.825 1.235 12.352 0.0218 0.3791 -0.3520 41398TIP3 H195093 5.774 1.156 12.333 -0.0720 -0.2750 2.2955 41398TIP3 H295094 5.776 1.278 12.422 1.5476 1.3210 0.1688 41399TIP3 OH295095 6.411 3.316 1.578 -0.2345 -0.3605 0.0223 41399TIP3 H195096 6.359 3.297 1.656 -1.3355 -0.7719 -0.7836 41399TIP3 H295097 6.389 3.246 1.517 1.0223 -0.3435 -0.4802 41400TIP3 OH295098 2.647 6.225 14.107 0.0810 0.3308 0.6553 41400TIP3 H195099 2.634 6.138 14.068 1.3228 0.0454 0.8343 41400TIP3 H295100 2.562 6.268 14.098 -0.5182 -0.8470 0.4223 41401TIP3 OH295101 5.548 12.074 9.409 -0.4386 -0.2965 -0.1984 41401TIP3 H195102 5.489 12.045 9.339 -0.3459 -2.0700 0.4028 41401TIP3 H295103 5.633 12.081 9.365 -0.5077 -0.7636 -0.4191 41402TIP3 OH295104 7.335 11.806 0.269 0.8350 -0.6208 -0.4597 41402TIP3 H195105 7.295 11.828 0.353 -0.4874 1.6101 -1.5667 41402TIP3 H295106 7.360 11.891 0.232 -0.3622 -1.3423 -3.1131 41403TIP3 OH295107 6.221 3.890 11.550 -0.1577 0.2603 -0.3781 41403TIP3 H195108 6.198 3.883 11.643 0.5510 -0.1006 -0.2196 41403TIP3 H295109 6.148 3.850 11.503 0.1498 -0.8980 0.1060 41404TIP3 OH295110 8.843 11.304 13.303 -0.6110 0.2508 0.2413 41404TIP3 H195111 8.812 11.393 13.289 1.0944 0.5644 -2.3269 41404TIP3 H295112 8.795 11.251 13.240 0.8366 -0.0022 -0.6879 41405TIP3 OH295113 4.999 3.035 11.222 0.0550 -0.4886 0.8728 41405TIP3 H195114 4.954 3.005 11.143 -0.2117 0.0701 0.8113 41405TIP3 H295115 5.089 3.049 11.193 -0.2057 0.4473 0.4728 41406TIP3 OH295116 5.784 9.086 12.906 0.4368 0.4228 0.1575 41406TIP3 H195117 5.810 9.048 12.990 -1.1942 -1.5596 -0.1650 41406TIP3 H295118 5.706 9.137 12.927 0.3663 0.4060 -0.0665 41407TIP3 OH295119 10.782 5.246 13.385 -0.1830 -0.5428 -0.4824 41407TIP3 H195120 10.780 5.151 13.377 1.5882 -0.5978 -0.6253 41407TIP3 H295121 10.695 5.269 13.418 0.1032 -2.4348 1.8916 41408TIP3 OH295122 6.000 5.840 14.606 -0.1207 -0.5544 0.2459 41408TIP3 H195123 5.936 5.870 14.670 0.1672 0.7160 -0.0359 41408TIP3 H295124 6.082 5.834 14.654 0.0005 -0.0409 0.1089 41409TIP3 OH295125 10.851 9.216 4.036 -0.5635 0.2818 0.0954 41409TIP3 H195126 10.835 9.180 4.124 -1.6296 -2.1290 -0.9796 41409TIP3 H295127 10.766 9.247 4.007 -0.1974 1.1480 -0.0842 41410TIP3 OH295128 6.446 2.479 4.628 -0.2047 0.3791 -0.0487 41410TIP3 H195129 6.389 2.514 4.559 -0.9675 -0.3277 0.2076 41410TIP3 H295130 6.389 2.424 4.681 1.1189 -2.2131 -1.0956 41411TIP3 OH295131 2.473 10.630 13.073 -0.0721 -0.8442 -0.5239 41411TIP3 H195132 2.412 10.564 13.039 -1.7133 0.4109 -0.1209 41411TIP3 H295133 2.470 10.701 13.009 1.2725 -0.8999 -0.6797 41412TIP3 OH295134 8.677 8.004 10.496 0.6917 0.5995 0.1518 41412TIP3 H195135 8.719 7.954 10.426 0.0019 0.3689 -0.1065 41412TIP3 H295136 8.621 7.941 10.541 -0.5037 1.1890 -0.4262 41413TIP3 OH295137 0.906 2.354 11.435 -0.1117 0.4869 -0.3981 41413TIP3 H195138 0.934 2.264 11.452 -0.0272 0.5805 -0.0434 41413TIP3 H295139 0.899 2.359 11.339 -3.1094 -0.8334 -0.3644 41414TIP3 OH295140 8.844 2.923 0.923 -0.3511 -0.4275 -0.3075 41414TIP3 H195141 8.868 2.970 1.003 0.6407 -0.2402 -0.7052 41414TIP3 H295142 8.752 2.943 0.910 0.1942 1.9985 -0.8542 41415TIP3 OH295143 6.047 6.524 13.790 0.5431 -0.5211 -0.5501 41415TIP3 H195144 6.031 6.618 13.795 0.8473 -0.5029 0.2213 41415TIP3 H295145 6.081 6.501 13.876 0.3311 -1.3675 -0.6854 41416TIP3 OH295146 10.092 11.325 11.332 0.1368 -0.1631 0.8671 41416TIP3 H195147 10.083 11.409 11.288 0.9794 -1.3900 -1.8646 41416TIP3 H295148 10.008 11.282 11.319 0.5948 -0.7801 -0.1887 41417TIP3 OH295149 3.677 9.241 13.567 0.4137 -0.0984 -0.0838 41417TIP3 H195150 3.770 9.227 13.549 -0.0652 -2.4130 -1.0568 41417TIP3 H295151 3.670 9.232 13.662 1.1329 -0.1817 -0.0325 41418TIP3 OH295152 9.746 1.355 3.581 -0.4378 0.0610 -0.3230 41418TIP3 H195153 9.814 1.418 3.605 -1.5177 1.1269 0.0328 41418TIP3 H295154 9.769 1.276 3.630 0.8069 0.2229 -0.5995 41419TIP3 OH295155 9.969 10.799 11.052 0.0768 0.5532 0.3082 41419TIP3 H195156 10.011 10.842 11.127 1.9380 -2.9996 1.5272 41419TIP3 H295157 10.041 10.757 11.005 -1.5671 -1.1789 -0.7912 41420TIP3 OH295158 10.632 2.613 6.700 0.0479 0.0054 -0.2042 41420TIP3 H195159 10.658 2.527 6.732 -1.3362 -0.9395 -1.4728 41420TIP3 H295160 10.714 2.657 6.678 0.7566 -1.1853 -0.0005 41421TIP3 OH295161 6.325 7.208 11.491 0.0403 0.6101 0.8314 41421TIP3 H195162 6.260 7.141 11.516 0.4023 -0.5593 -1.0837 41421TIP3 H295163 6.348 7.251 11.572 0.1543 -1.9628 2.2747 41422TIP3 OH295164 7.382 7.500 11.106 -0.3521 0.0387 0.3486 41422TIP3 H195165 7.446 7.486 11.175 -0.5206 -0.1463 0.4660 41422TIP3 H295166 7.408 7.438 11.037 -0.7163 -0.4138 0.6089 41423TIP3 OH295167 2.737 8.625 13.868 0.2498 0.2968 0.0384 41423TIP3 H195168 2.773 8.705 13.829 0.0433 0.3740 0.0035 41423TIP3 H295169 2.786 8.614 13.949 -0.3937 1.0195 0.5469 41424TIP3 OH295170 11.596 6.105 13.818 -0.1244 0.6362 -0.0063 41424TIP3 H195171 11.528 6.073 13.877 -0.1583 1.1450 0.2312 41424TIP3 H295172 11.678 6.092 13.866 0.0982 -1.2716 -0.8364 41425TIP3 OH295173 2.393 6.075 15.302 -0.0704 0.0563 -0.2421 41425TIP3 H195174 2.466 6.104 15.249 0.0999 -0.0366 -0.0584 41425TIP3 H295175 2.400 6.126 15.383 -0.2443 0.0934 -0.2486 41426TIP3 OH295176 4.430 9.420 12.339 0.2109 -0.7487 0.7017 41426TIP3 H195177 4.521 9.419 12.366 1.5463 0.8938 -3.0067 41426TIP3 H295178 4.407 9.328 12.324 1.6289 -1.1000 0.6064 41427TIP3 OH295179 5.955 11.343 10.242 -0.0328 0.1098 -0.3874 41427TIP3 H195180 5.923 11.292 10.317 -0.4132 -0.0862 -0.6786 41427TIP3 H295181 6.034 11.386 10.274 0.4994 -0.9454 -0.2398 41428TIP3 OH295182 1.900 4.243 11.335 0.4440 0.3714 -0.1308 41428TIP3 H195183 1.880 4.312 11.398 -0.0487 0.7436 -0.6845 41428TIP3 H295184 1.993 4.226 11.348 0.7570 1.6685 -0.4867 41429TIP3 OH295185 7.504 3.030 12.202 0.0190 -0.0784 0.1257 41429TIP3 H195186 7.481 3.088 12.130 1.3575 1.0106 0.5480 41429TIP3 H295187 7.423 2.981 12.220 0.1743 -1.9932 -3.4895 41430TIP3 OH295188 4.711 9.846 11.442 -0.0739 0.3422 0.0220 41430TIP3 H195189 4.624 9.869 11.409 -0.9272 -0.7379 1.4144 41430TIP3 H295190 4.704 9.856 11.537 0.8301 -1.3250 0.3021 41431TIP3 OH295191 8.540 6.194 12.017 -0.1756 0.2405 -0.1708 41431TIP3 H195192 8.548 6.152 11.931 1.1888 -2.3025 1.0862 41431TIP3 H295193 8.445 6.197 12.033 -0.4033 -2.7954 -0.2530 41432TIP3 OH295194 7.404 3.529 12.791 -0.5728 0.0286 -0.1733 41432TIP3 H195195 7.419 3.449 12.742 -0.1482 -0.2682 0.4308 41432TIP3 H295196 7.346 3.503 12.863 0.5815 -0.0361 0.7751 41433TIP3 OH295197 7.937 5.908 11.785 -0.7974 -0.4366 0.2380 41433TIP3 H195198 7.942 5.935 11.876 0.5286 1.6310 -0.3902 41433TIP3 H295199 7.890 5.979 11.741 1.6381 0.3425 -1.2630 41434TIP3 OH295200 2.268 10.796 10.717 0.4598 0.8242 -0.0413 41434TIP3 H195201 2.295 10.778 10.807 -0.8415 0.7814 0.3663 41434TIP3 H295202 2.304 10.724 10.666 0.0068 0.0592 0.6918 41435TIP3 OH295203 1.735 5.828 12.883 -0.1196 0.1837 -0.3935 41435TIP3 H195204 1.810 5.770 12.870 -1.2754 -1.8832 1.3325 41435TIP3 H295205 1.693 5.833 12.797 0.5536 -0.7640 -0.7946 41436TIP3 OH295206 11.505 1.845 11.228 -0.1914 0.5041 -0.3654 41436TIP3 H195207 11.583 1.800 11.262 -0.0205 -0.0780 -1.4733 41436TIP3 H295208 11.431 1.798 11.267 -0.0161 -0.7814 -1.5015 41437TIP3 OH295209 2.459 2.981 0.430 -0.6916 -0.2793 -0.2873 41437TIP3 H195210 2.536 3.027 0.398 0.0176 -1.0007 0.3382 41437TIP3 H295211 2.482 2.888 0.423 -0.8504 -0.4848 1.4596 41438TIP3 OH295212 10.137 2.570 9.953 0.0886 0.0091 0.1987 41438TIP3 H195213 10.233 2.565 9.948 0.1493 -0.1322 1.1921 41438TIP3 H295214 10.108 2.553 9.864 0.9418 -1.5933 0.1701 41439TIP3 OH295215 11.952 3.842 1.579 0.1726 0.2000 0.7266 41439TIP3 H195216 11.867 3.884 1.594 1.1698 2.8803 -0.5097 41439TIP3 H295217 11.952 3.822 1.485 1.3393 1.3490 0.4610 41440TIP3 OH295218 0.880 0.442 11.915 0.4167 -0.0842 0.4258 41440TIP3 H195219 0.952 0.487 11.872 1.1122 -1.4886 0.0422 41440TIP3 H295220 0.801 0.484 11.881 0.9670 -0.5765 -1.6212 41441TIP3 OH295221 2.334 0.330 13.650 -0.2699 0.2235 -0.1980 41441TIP3 H195222 2.283 0.292 13.722 2.6773 -2.0777 0.8227 41441TIP3 H295223 2.415 0.359 13.691 0.8421 0.3232 -2.3623 41442TIP3 OH295224 4.382 12.043 4.187 0.9010 0.1066 -0.0127 41442TIP3 H195225 4.361 12.026 4.279 -0.4508 1.6974 0.0226 41442TIP3 H295226 4.439 11.971 4.162 0.2287 -1.0885 1.7003 41443TIP3 OH295227 0.804 2.321 14.574 -0.6211 -0.6102 -0.3953 41443TIP3 H195228 0.836 2.358 14.656 -0.2458 2.1152 -1.6618 41443TIP3 H295229 0.713 2.352 14.569 0.0816 1.3914 -2.0777 41444TIP3 OH295230 2.558 1.304 1.293 0.3582 0.1031 0.4179 41444TIP3 H195231 2.547 1.268 1.205 -0.4012 0.5682 0.3197 41444TIP3 H295232 2.596 1.390 1.279 -2.8325 1.6421 0.2788 41445TIP3 OH295233 9.478 0.595 11.243 -0.0800 -0.3377 0.3404 41445TIP3 H195234 9.531 0.616 11.166 -0.3841 0.5365 0.3571 41445TIP3 H295235 9.527 0.632 11.316 -1.4349 1.8877 0.2015 41446TIP3 OH295236 1.179 11.814 14.788 -0.8572 -0.1282 -0.1285 41446TIP3 H195237 1.148 11.831 14.699 -0.6448 1.4940 0.0670 41446TIP3 H295238 1.145 11.888 14.839 1.4899 0.5860 0.5299 41447TIP3 OH295239 7.744 7.447 14.081 -0.5298 0.1242 0.1556 41447TIP3 H195240 7.784 7.460 14.167 0.6343 -0.1330 -0.3158 41447TIP3 H295241 7.650 7.454 14.096 -0.3697 -0.4607 1.5365 41448TIP3 OH295242 6.201 11.985 2.266 -0.4013 -0.4030 0.4048 41448TIP3 H195243 6.198 12.077 2.240 -0.5732 -0.6649 -0.5291 41448TIP3 H295244 6.230 11.987 2.357 -2.3485 0.6798 1.0574 41449TIP3 OH295245 5.935 7.549 1.964 0.4432 -0.3255 0.4626 41449TIP3 H195246 5.989 7.513 2.034 -1.6988 0.6107 2.7307 41449TIP3 H295247 5.848 7.559 2.003 -0.8835 0.1935 -2.3726 41450TIP3 OH295248 4.660 3.183 13.324 -0.2941 0.8285 0.0988 41450TIP3 H195249 4.655 3.276 13.348 1.6503 0.9351 0.2277 41450TIP3 H295250 4.697 3.183 13.236 -1.7066 0.2012 -0.5285 41451TIP3 OH295251 1.805 10.956 14.651 0.7375 -0.0735 0.0522 41451TIP3 H195252 1.769 10.867 14.650 -0.9368 0.5436 1.3402 41451TIP3 H295253 1.730 11.012 14.632 1.2772 1.1921 1.4862 41452TIP3 OH295254 5.098 0.727 11.666 0.3672 0.2847 -0.2019 41452TIP3 H195255 5.057 0.657 11.616 0.0622 0.5316 -0.3020 41452TIP3 H295256 5.191 0.723 11.642 1.2473 -2.7161 2.8253 41453TIP3 OH295257 3.318 7.026 12.292 -0.5419 -0.2431 -0.3609 41453TIP3 H195258 3.318 7.049 12.199 0.7594 -0.5766 -0.4573 41453TIP3 H295259 3.401 7.059 12.325 -1.3809 0.6748 0.9067 41454TIP3 OH295260 2.034 6.245 2.241 -0.2177 0.3514 0.0968 41454TIP3 H195261 2.080 6.329 2.230 -0.9492 0.8970 1.0499 41454TIP3 H295262 1.994 6.229 2.156 2.3982 -0.5860 -1.0527 41455TIP3 OH295263 1.236 8.107 13.264 -0.0562 0.3462 0.1708 41455TIP3 H195264 1.290 8.103 13.185 0.4374 0.5239 0.4986 41455TIP3 H295265 1.164 8.047 13.247 0.4158 -0.1325 -0.1409 41456TIP3 OH295266 9.584 7.101 10.854 -0.2282 -0.3297 -0.0184 41456TIP3 H195267 9.613 7.089 10.944 -0.6309 -0.3417 0.1086 41456TIP3 H295268 9.662 7.134 10.808 -0.1025 -0.0464 0.3936 41457TIP3 OH295269 0.972 8.801 11.867 -0.0972 -0.2273 -0.3875 41457TIP3 H195270 0.937 8.713 11.858 -0.9714 0.1272 -0.5767 41457TIP3 H295271 0.908 8.847 11.922 0.5761 0.1658 0.0843 41458TIP3 OH295272 1.818 12.037 4.745 -0.7664 -0.8800 0.3640 41458TIP3 H195273 1.793 12.032 4.653 -0.6112 1.9554 0.0791 41458TIP3 H295274 1.903 12.080 4.744 -0.6271 -1.0765 1.8448 41459TIP3 OH295275 10.882 9.254 10.695 0.0207 -0.0818 0.2442 41459TIP3 H195276 10.835 9.281 10.616 -0.5116 -1.9306 -0.1334 41459TIP3 H295277 10.868 9.325 10.758 -3.0732 -0.3977 0.0612 41460TIP3 OH295278 7.041 5.362 1.754 -0.1599 0.3425 -0.0677 41460TIP3 H195279 6.986 5.345 1.678 1.6209 1.2402 -1.6543 41460TIP3 H295280 7.095 5.284 1.762 -1.3394 -0.3826 1.2582 41461TIP3 OH295281 10.399 7.321 1.802 -0.1892 -0.4663 0.1213 41461TIP3 H195282 10.392 7.226 1.793 -0.3050 -0.3464 -1.3679 41461TIP3 H295283 10.365 7.355 1.720 0.5285 0.8424 0.3345 41462TIP3 OH295284 9.366 0.366 13.790 0.9691 0.4164 -0.0045 41462TIP3 H195285 9.413 0.353 13.707 0.4383 0.3579 -0.2953 41462TIP3 H295286 9.392 0.290 13.844 1.1191 0.3240 -0.2037 41463TIP3 OH295287 6.072 2.417 0.868 0.6197 -0.1749 -0.3861 41463TIP3 H195288 6.026 2.344 0.826 -0.8047 0.0827 0.6376 41463TIP3 H295289 6.118 2.461 0.797 -1.1959 -0.1121 -1.6060 41464TIP3 OH295290 3.790 10.376 1.666 -0.8467 -0.3578 -0.2566 41464TIP3 H195291 3.757 10.306 1.610 -2.5806 -0.2920 0.6129 41464TIP3 H295292 3.766 10.457 1.620 2.0878 -0.2358 -1.7912 41465TIP3 OH295293 5.142 6.838 12.576 -0.1664 0.2112 0.7645 41465TIP3 H195294 5.187 6.857 12.659 -0.0309 0.1547 0.7045 41465TIP3 H295295 5.192 6.766 12.538 -0.0147 0.4673 0.4671 41466TIP3 OH295296 2.564 2.863 3.618 -0.2491 0.0372 -0.6141 41466TIP3 H195297 2.543 2.772 3.597 1.9084 -0.6907 0.1371 41466TIP3 H295298 2.622 2.858 3.694 -1.5329 2.1557 0.6394 41467TIP3 OH295299 3.936 6.497 0.669 -0.2462 0.5392 0.1163 41467TIP3 H195300 3.995 6.556 0.716 -0.6674 1.3752 -0.3646 41467TIP3 H295301 3.891 6.554 0.606 -0.8276 -0.2633 -0.2130 41468TIP3 OH295302 1.991 8.321 13.181 0.2637 -0.2333 0.6036 41468TIP3 H195303 1.914 8.264 13.182 -0.0713 0.2063 0.0874 41468TIP3 H295304 2.053 8.277 13.240 -1.0025 0.2909 2.4305 41469TIP3 OH295305 8.141 8.251 0.879 -0.3696 -0.2403 -0.6849 41469TIP3 H195306 8.123 8.163 0.847 0.1740 -1.2323 1.5170 41469TIP3 H295307 8.069 8.270 0.940 1.1049 -0.5178 1.2588 41470TIP3 OH295308 11.318 7.858 3.593 0.4375 0.2136 -0.2544 41470TIP3 H195309 11.325 7.766 3.622 3.7864 0.1673 -0.8767 41470TIP3 H295310 11.408 7.891 3.595 -0.1291 2.4200 -3.4914 41471TIP3 OH295311 5.668 1.386 11.028 0.4118 -0.0783 0.3815 41471TIP3 H195312 5.596 1.426 11.078 -0.2890 0.6284 -1.1382 41471TIP3 H295313 5.735 1.368 11.094 -0.4298 0.9092 1.5659 41472TIP3 OH295314 9.778 1.750 1.905 -0.2197 0.1472 -1.0784 41472TIP3 H195315 9.830 1.829 1.916 -0.3068 0.1078 -0.3305 41472TIP3 H295316 9.761 1.746 1.811 -1.7919 2.0416 -0.9467 41473TIP3 OH295317 7.210 11.251 11.055 0.0703 -0.1055 -0.0376 41473TIP3 H195318 7.236 11.328 11.106 -0.0715 -1.3771 2.0645 41473TIP3 H295319 7.133 11.217 11.100 1.5984 -2.9285 0.6592 41474TIP3 OH295320 2.397 11.015 12.160 -0.0713 -0.3432 -0.3447 41474TIP3 H195321 2.453 10.953 12.204 0.2973 0.6945 0.6935 41474TIP3 H295322 2.332 10.961 12.115 -0.0098 -1.4529 0.8520 41475TIP3 OH295323 9.861 9.112 0.205 -0.2024 -0.0552 -0.1705 41475TIP3 H195324 9.812 9.033 0.181 1.2216 -0.2874 -2.5874 41475TIP3 H295325 9.930 9.080 0.263 -0.8141 -0.2606 0.4592 41476TIP3 OH295326 7.823 11.590 12.314 0.1965 -0.3949 -0.1996 41476TIP3 H195327 7.743 11.629 12.348 0.2155 -2.1427 2.0799 41476TIP3 H295328 7.867 11.555 12.391 2.9723 0.1207 -1.4413 41477TIP3 OH295329 10.749 11.320 14.871 0.2993 -0.0404 0.4835 41477TIP3 H195330 10.686 11.364 14.928 1.9123 -0.4071 2.6871 41477TIP3 H295331 10.800 11.265 14.931 2.0327 -0.5205 -1.3581 41478TIP3 OH295332 0.131 7.706 11.391 -0.1053 -0.3114 0.4252 41478TIP3 H195333 0.132 7.675 11.481 -1.6769 2.4040 1.4705 41478TIP3 H295334 0.203 7.770 11.387 -1.8154 1.7265 0.6766 41479TIP3 OH295335 10.220 4.174 10.368 0.0933 0.0603 0.7241 41479TIP3 H195336 10.144 4.174 10.311 1.1429 -0.4375 -0.7272 41479TIP3 H295337 10.189 4.212 10.450 -1.6986 -0.1485 0.1702 41480TIP3 OH295338 7.793 8.822 10.060 0.0858 0.0656 -0.1230 41480TIP3 H195339 7.799 8.729 10.038 1.4936 -0.0701 0.7325 41480TIP3 H295340 7.882 8.855 10.053 -0.3638 1.3255 -0.2486 41481TIP3 OH295341 9.378 3.435 2.210 -0.3645 -0.2061 0.3154 41481TIP3 H195342 9.333 3.519 2.219 -2.3154 -1.2882 1.8704 41481TIP3 H295343 9.369 3.394 2.297 -2.0484 -3.1559 -1.0702 41482TIP3 OH295344 2.838 0.763 4.745 0.2332 0.9767 0.4254 41482TIP3 H195345 2.754 0.768 4.791 -0.4808 2.0586 -0.9321 41482TIP3 H295346 2.902 0.791 4.810 -0.6290 1.6266 1.0252 41483TIP3 OH295347 11.251 7.102 12.910 -0.7631 0.1964 -0.3109 41483TIP3 H195348 11.289 7.059 12.834 -0.5854 0.6808 -0.4971 41483TIP3 H295349 11.169 7.055 12.925 -0.6855 -0.0542 -0.6528 41484TIP3 OH295350 0.423 11.575 11.065 -0.1648 0.3378 -0.3571 41484TIP3 H195351 0.344 11.526 11.043 1.1580 -1.6260 -1.0258 41484TIP3 H295352 0.472 11.581 10.983 1.3182 -0.3248 0.4304 41485TIP3 OH295353 7.177 0.193 2.558 -0.0260 0.0786 -0.1373 41485TIP3 H195354 7.147 0.138 2.485 1.4649 -0.2370 -0.5367 41485TIP3 H295355 7.138 0.279 2.540 -1.2869 -0.4901 -0.2249 41486TIP3 OH295356 1.996 0.147 3.478 -0.1832 0.0935 -0.5143 41486TIP3 H195357 1.916 0.149 3.426 -0.5426 -0.0343 0.0249 41486TIP3 H295358 1.998 0.060 3.518 -0.5215 0.5826 0.6053 41487TIP3 OH295359 0.823 10.279 5.579 -0.2228 0.4250 -0.4366 41487TIP3 H195360 0.839 10.330 5.659 -0.4033 -0.9540 0.5259 41487TIP3 H295361 0.884 10.205 5.586 -2.1860 -1.2741 -0.0985 41488TIP3 OH295362 10.547 1.581 14.362 0.1021 -0.4807 -0.4866 41488TIP3 H195363 10.630 1.546 14.394 -1.0143 -3.1649 -0.2801 41488TIP3 H295364 10.541 1.550 14.272 -0.7073 -0.4319 -0.4594 41489TIP3 OH295365 0.229 7.242 13.345 0.2584 0.0274 0.2240 41489TIP3 H195366 0.248 7.227 13.438 0.9311 1.2454 0.3046 41489TIP3 H295367 0.282 7.319 13.322 -0.8770 0.5257 -0.8343 41490TIP3 OH295368 2.524 2.544 0.007 -0.1180 0.2747 -0.3799 41490TIP3 H195369 2.481 2.512 0.086 -0.3501 2.6047 0.5151 41490TIP3 H295370 2.461 2.525 15.398 -0.2916 -1.0157 0.0893 41491TIP3 OH295371 4.499 9.846 10.149 -0.1523 -0.2764 0.4394 41491TIP3 H195372 4.428 9.790 10.179 0.8024 -2.9520 -1.8972 41491TIP3 H295373 4.541 9.797 10.079 2.5752 2.2013 0.1337 41492TIP3 OH295374 11.307 6.209 5.205 0.6911 0.3800 0.2989 41492TIP3 H195375 11.220 6.177 5.231 -0.1821 -1.1279 -3.7104 41492TIP3 H295376 11.288 6.286 5.151 2.1321 1.7838 1.6969 41493TIP3 OH295377 5.215 11.315 3.565 0.3664 0.0608 0.4569 41493TIP3 H195378 5.298 11.281 3.532 -0.1944 -0.9380 0.0581 41493TIP3 H295379 5.165 11.337 3.487 0.7369 1.9136 0.6987 41494TIP3 OH295380 8.959 7.844 12.707 0.1855 0.2679 -0.2245 41494TIP3 H195381 8.888 7.790 12.741 -0.4040 1.2244 0.1020 41494TIP3 H295382 9.003 7.877 12.785 -0.2969 1.3409 -0.3986 41495TIP3 OH295383 1.406 11.704 1.273 -0.5965 -0.0088 -0.0252 41495TIP3 H195384 1.327 11.749 1.244 -0.1520 0.3192 -0.7393 41495TIP3 H295385 1.435 11.655 1.197 -0.0646 -0.0658 0.2137 41496TIP3 OH295386 11.998 7.043 2.577 -0.0651 -0.0312 0.1851 41496TIP3 H195387 12.030 7.115 2.631 2.6123 0.2429 -1.5682 41496TIP3 H295388 12.062 6.973 2.589 -0.9128 -0.9670 -0.5315 41497TIP3 OH295389 2.756 1.366 12.244 0.2545 -0.3236 0.0591 41497TIP3 H195390 2.675 1.394 12.201 -2.3507 -0.8903 4.0219 41497TIP3 H295391 2.802 1.447 12.265 0.4140 0.0440 -1.5417 41498TIP3 OH295392 6.401 10.524 15.333 0.1770 -0.3224 0.1969 41498TIP3 H195393 6.413 10.475 15.414 0.6255 0.7611 0.8003 41498TIP3 H295394 6.309 10.550 15.334 0.1891 -0.2872 0.3742 41499TIP3 OH295395 4.537 0.595 1.254 0.0574 -0.1947 0.0290 41499TIP3 H195396 4.493 0.547 1.184 -0.7000 0.9837 -0.3384 41499TIP3 H295397 4.536 0.536 1.329 0.6497 -1.3839 -0.8686 41500TIP3 OH295398 3.909 1.252 3.689 0.6454 -0.1940 0.4188 41500TIP3 H195399 3.822 1.226 3.721 1.3485 -0.6262 2.0713 41500TIP3 H295400 3.895 1.274 3.597 -0.8494 -2.1942 0.0902 41501TIP3 OH295401 8.349 9.663 1.543 0.0257 0.0606 0.0053 41501TIP3 H195402 8.434 9.690 1.509 -0.7402 1.8337 -0.6310 41501TIP3 H295403 8.304 9.626 1.466 0.0853 -0.5230 0.2506 41502TIP3 OH295404 8.542 11.188 11.615 0.0409 -0.1308 0.2244 41502TIP3 H195405 8.529 11.193 11.710 -0.4928 2.0613 0.0897 41502TIP3 H295406 8.637 11.181 11.605 0.0361 -1.3783 0.9300 41503TIP3 OH295407 6.649 3.509 11.796 0.0521 -0.2342 -0.0116 41503TIP3 H195408 6.706 3.579 11.764 -0.9056 1.4036 1.6645 41503TIP3 H295409 6.689 3.480 11.878 -0.4945 -0.3993 0.2051 41504TIP3 OH295410 2.502 3.043 1.874 -0.6972 0.3524 0.1651 41504TIP3 H195411 2.537 2.977 1.815 -0.8967 -0.3936 0.8637 41504TIP3 H295412 2.494 3.122 1.821 0.4989 0.0895 -0.4171 41505TIP3 OH295413 0.952 12.034 13.696 -0.3084 -0.0580 0.2791 41505TIP3 H195414 0.858 12.054 13.688 -0.4633 -1.2870 -1.5227 41505TIP3 H295415 0.960 11.993 13.782 -1.3882 0.2503 0.5467 41506TIP3 OH295416 0.529 6.577 14.592 0.0251 -0.1171 0.3479 41506TIP3 H195417 0.567 6.621 14.516 0.1833 -0.4292 0.2426 41506TIP3 H295418 0.436 6.595 14.587 -0.1317 -1.0837 -0.5684 41507TIP3 OH295419 1.190 6.244 3.964 -0.0779 0.5248 0.0054 41507TIP3 H195420 1.138 6.220 4.040 -0.6496 0.1406 -0.4967 41507TIP3 H295421 1.150 6.326 3.933 0.3508 0.8488 0.2989 41508TIP3 OH295422 10.610 11.490 0.006 -0.7105 -0.3114 0.7149 41508TIP3 H195423 10.669 11.485 0.082 -1.9344 0.5874 1.7838 41508TIP3 H295424 10.559 11.410 0.011 -0.1013 -0.7432 0.2150 41509TIP3 OH295425 4.211 1.278 3.505 0.0047 0.3657 -0.0487 41509TIP3 H195426 4.233 1.278 3.598 -1.7353 -0.0360 0.3805 41509TIP3 H295427 4.155 1.202 3.492 -2.6345 2.2483 -0.6798 41510TIP3 OH295428 4.657 7.086 0.350 0.0117 -0.1709 -0.7217 41510TIP3 H195429 4.716 7.018 0.384 0.8446 -0.1176 -2.0154 41510TIP3 H295430 4.569 7.054 0.373 0.5148 0.0234 1.7414 41511TIP3 OH295431 1.894 6.080 10.811 0.1260 0.2965 0.0067 41511TIP3 H195432 1.855 6.078 10.898 -1.0915 -0.2978 -0.5123 41511TIP3 H295433 1.819 6.075 10.751 1.0380 -2.3330 -1.0567 41512TIP3 OH295434 11.298 1.113 12.727 0.4387 -0.1503 0.2173 41512TIP3 H195435 11.391 1.124 12.746 0.5224 -0.2759 -0.1004 41512TIP3 H295436 11.296 1.082 12.636 0.0036 1.8506 -0.4971 41513TIP3 OH295437 0.582 12.003 4.649 -0.1395 -0.4062 -0.8660 41513TIP3 H195438 0.489 11.995 4.629 0.2733 -1.2505 -2.6504 41513TIP3 H295439 0.616 11.914 4.644 0.9625 0.0193 -1.3496 41514TIP3 OH295440 1.330 4.309 14.832 -0.3699 0.9836 -0.1480 41514TIP3 H195441 1.289 4.372 14.774 -2.8253 -1.4597 -1.2875 41514TIP3 H295442 1.271 4.301 14.907 -0.0214 0.1681 0.0627 41515TIP3 OH295443 8.975 2.843 4.819 -0.1921 0.8606 -0.3305 41515TIP3 H195444 8.975 2.917 4.758 0.2763 0.7969 -0.4132 41515TIP3 H295445 8.933 2.876 4.898 -2.7592 0.3604 -1.3728 41516TIP3 OH295446 6.414 1.931 0.524 0.5768 -0.5669 0.4337 41516TIP3 H195447 6.477 1.860 0.539 0.6888 -0.2263 1.7705 41516TIP3 H295448 6.357 1.929 0.601 -1.2146 -0.9964 -0.8467 41517TIP3 OH295449 9.833 3.616 5.448 0.1255 0.2642 -0.0951 41517TIP3 H195450 9.760 3.634 5.506 -0.1606 0.9816 -0.6660 41517TIP3 H295451 9.904 3.588 5.506 -0.1989 0.8352 0.5861 41518TIP3 OH295452 2.457 11.090 2.292 -0.1290 0.4495 -0.4411 41518TIP3 H195453 2.524 11.024 2.308 -1.0665 0.0095 2.1241 41518TIP3 H295454 2.504 11.160 2.247 1.2959 -1.1652 -1.6056 41519TIP3 OH295455 7.197 11.933 1.028 -0.3130 -0.1044 0.1879 41519TIP3 H195456 7.130 11.866 1.039 -0.8257 0.5286 1.0465 41519TIP3 H295457 7.158 11.996 0.968 -0.4381 0.1916 0.5754 41520TIP3 OH295458 10.674 6.365 0.258 0.1349 0.0264 -0.3291 41520TIP3 H195459 10.717 6.448 0.281 -1.8992 0.9721 0.3357 41520TIP3 H295460 10.630 6.338 0.338 -1.1831 -0.4244 -1.1631 41521TIP3 OH295461 4.687 1.805 0.574 -0.0320 0.7353 -0.4931 41521TIP3 H195462 4.676 1.845 0.661 1.6977 0.3971 -0.0709 41521TIP3 H295463 4.687 1.879 0.513 1.2991 1.2601 0.0933 41522TIP3 OH295464 5.860 9.501 15.333 0.0128 -0.0806 0.4241 41522TIP3 H195465 5.860 9.408 15.309 0.1126 -0.2569 1.0941 41522TIP3 H295466 5.845 9.547 15.250 2.0558 -0.5935 -0.2834 41523TIP3 OH295467 2.587 9.716 2.749 0.2338 -0.0644 -0.3561 41523TIP3 H195468 2.647 9.756 2.812 -1.2932 0.8074 0.5924 41523TIP3 H295469 2.559 9.634 2.790 -0.4045 0.2815 -0.0840 41524TIP3 OH295470 5.623 7.692 11.299 0.3913 -0.6314 0.1590 41524TIP3 H195471 5.704 7.688 11.248 0.2107 2.2169 -0.5051 41524TIP3 H295472 5.653 7.707 11.389 0.6276 0.1085 -0.0366 41525TIP3 OH295473 0.875 2.025 14.158 0.3083 -0.0702 -0.0407 41525TIP3 H195474 0.955 2.052 14.202 -0.8901 0.2644 2.0639 41525TIP3 H295475 0.805 2.073 14.202 -1.1512 -0.9287 -1.2890 41526TIP3 OH295476 11.424 7.736 1.957 0.2044 -0.1933 0.4756 41526TIP3 H195477 11.347 7.781 1.991 0.5279 1.3402 -0.7065 41526TIP3 H295478 11.394 7.695 1.876 0.7176 0.8426 -0.2604 41527TIP3 OH295479 11.468 2.405 11.663 -0.4254 -0.7798 0.0537 41527TIP3 H195480 11.519 2.328 11.640 -0.6722 -0.9971 0.2274 41527TIP3 H295481 11.410 2.375 11.732 0.9518 0.0807 1.6547 41528TIP3 OH295482 5.030 10.671 3.553 0.4361 0.0306 -0.5562 41528TIP3 H195483 5.001 10.579 3.554 -0.6875 0.3603 -1.2770 41528TIP3 H295484 5.103 10.672 3.491 -0.2007 -0.2036 -1.3249 41529TIP3 OH295485 5.542 1.444 0.381 0.1874 -0.0390 -0.5902 41529TIP3 H195486 5.526 1.384 0.308 0.0802 0.1006 -0.6823 41529TIP3 H295487 5.461 1.494 0.389 0.1105 -0.2241 -0.2138 41530TIP3 OH295488 6.841 11.271 2.493 0.1590 0.3653 -0.2276 41530TIP3 H195489 6.801 11.202 2.440 -0.7732 1.7582 -1.4167 41530TIP3 H295490 6.807 11.255 2.581 -1.1028 0.0710 -0.7381 41531TIP3 OH295491 7.613 1.837 1.580 -0.0167 0.1725 0.0550 41531TIP3 H195492 7.674 1.814 1.510 -1.1866 -0.9755 -0.6266 41531TIP3 H295493 7.530 1.856 1.535 -0.7437 -0.4047 1.0895 41532TIP3 OH295494 3.340 4.155 10.629 0.4092 -0.5335 0.6767 41532TIP3 H195495 3.250 4.124 10.620 0.0440 0.4114 0.9043 41532TIP3 H295496 3.392 4.093 10.578 -0.5461 -0.3108 -0.6268 41533TIP3 OH295497 1.332 2.151 9.746 -0.5369 0.1108 -0.0279 41533TIP3 H195498 1.405 2.166 9.806 -0.4765 1.3667 -0.4015 41533TIP3 H295499 1.362 2.186 9.663 -0.4582 -1.9768 -0.9453 41534TIP3 OH295500 0.123 11.253 4.513 -0.6664 -0.2949 -0.0349 41534TIP3 H195501 0.085 11.189 4.573 -0.4782 0.1259 0.5548 41534TIP3 H295502 0.125 11.335 4.564 0.4197 -0.1617 -0.2622 41535TIP3 OH295503 8.388 5.585 0.757 0.3156 -0.0067 0.1244 41535TIP3 H195504 8.297 5.614 0.753 -0.2930 -1.8943 -0.6875 41535TIP3 H295505 8.423 5.606 0.670 0.8436 1.2248 0.6172 41536TIP3 OH295506 2.511 2.549 10.549 -0.0828 0.0584 -0.0356 41536TIP3 H195507 2.539 2.465 10.586 1.8417 -0.1340 -1.7536 41536TIP3 H295508 2.419 2.557 10.574 0.8417 -0.2587 4.2563 41537TIP3 OH295509 0.008 11.050 3.559 0.5621 0.7326 0.6015 41537TIP3 H195510 0.019 10.957 3.540 0.3270 0.1961 2.8480 41537TIP3 H295511 12.116 11.054 3.653 1.4776 3.1311 0.7332 41538TIP3 OH295512 0.852 2.485 13.832 -0.1461 -0.2483 0.0093 41538TIP3 H195513 0.933 2.523 13.798 0.8196 -1.7069 0.5325 41538TIP3 H295514 0.838 2.407 13.779 -0.5654 -0.6278 0.6564 41539TIP3 OH295515 7.110 8.336 14.480 0.3872 0.4170 0.1853 41539TIP3 H195516 7.073 8.388 14.552 -0.9288 -1.6592 1.0789 41539TIP3 H295517 7.181 8.391 14.446 -1.6461 3.3238 0.2811 41540TIP3 OH295518 8.707 0.799 13.192 -0.3179 -0.2720 -0.5755 41540TIP3 H195519 8.705 0.894 13.183 -1.7105 -0.3956 -1.8107 41540TIP3 H295520 8.695 0.784 13.286 0.4034 0.7501 -0.2939 41541TIP3 OH295521 6.460 3.526 14.327 -0.2707 0.2020 0.1553 41541TIP3 H195522 6.375 3.567 14.340 0.3512 1.4680 0.3427 41541TIP3 H295523 6.519 3.574 14.386 0.7193 -0.1721 -0.5082 41542TIP3 OH295524 4.578 1.731 1.760 -0.3756 0.2591 -0.4489 41542TIP3 H195525 4.592 1.747 1.667 0.2579 1.9482 -0.1063 41542TIP3 H295526 4.499 1.677 1.764 0.0712 -0.5344 -1.9908 41543TIP3 OH295527 12.015 10.724 13.578 0.5032 -0.7209 0.3237 41543TIP3 H195528 11.920 10.732 13.577 0.3731 -0.7040 3.2114 41543TIP3 H295529 12.045 10.774 13.502 -1.7679 -0.6577 -0.5841 41544TIP3 OH295530 3.757 11.460 2.213 -0.6801 -0.3272 0.0659 41544TIP3 H195531 3.698 11.385 2.217 1.5265 -2.2378 -0.9884 41544TIP3 H295532 3.807 11.447 2.132 1.1174 1.2371 0.8440 41545TIP3 OH295533 1.894 9.095 0.660 -0.5105 0.4086 -0.4894 41545TIP3 H195534 1.821 9.156 0.648 -1.2194 -0.1579 0.6545 41545TIP3 H295535 1.967 9.150 0.687 -0.8312 0.8806 -0.5707 41546TIP3 OH295536 4.589 8.047 0.907 0.4961 -0.5129 -0.4806 41546TIP3 H195537 4.590 8.142 0.912 3.2539 -0.4379 -0.8646 41546TIP3 H295538 4.609 8.018 0.996 1.5947 -0.6586 -0.7684 41547TIP3 OH295539 9.174 1.419 11.840 -0.2210 0.0968 0.2785 41547TIP3 H195540 9.237 1.471 11.888 1.6474 -1.5108 -0.3141 41547TIP3 H295541 9.169 1.461 11.754 -3.4087 2.8474 1.5690 41548TIP3 OH295542 5.630 11.153 13.668 -0.3574 -0.0921 0.0076 41548TIP3 H195543 5.538 11.149 13.641 -0.6007 0.7358 0.6504 41548TIP3 H295544 5.642 11.243 13.697 0.8902 0.0382 -0.8312 41549TIP3 OH295545 2.105 9.944 14.749 0.4754 -0.4777 0.2332 41549TIP3 H195546 2.057 9.988 14.820 0.9007 -0.3332 0.4305 41549TIP3 H295547 2.084 9.996 14.671 -0.4698 -0.9805 0.1342 41550TIP3 OH295548 10.546 6.887 12.942 -0.0916 0.0087 -0.9155 41550TIP3 H195549 10.591 6.955 12.993 -0.1117 -0.2010 -0.6140 41550TIP3 H295550 10.454 6.912 12.946 -0.1405 -0.2159 -0.5160 41551TIP3 OH295551 0.555 0.246 3.140 0.1793 -0.1412 0.4049 41551TIP3 H195552 0.614 0.300 3.087 0.0663 0.5938 1.0086 41551TIP3 H295553 0.473 0.295 3.143 0.1589 -0.2001 1.1925 41552TIP3 OH295554 6.148 10.214 11.278 0.7741 -0.2020 0.3436 41552TIP3 H195555 6.207 10.179 11.344 -0.0814 -1.1726 0.6181 41552TIP3 H295556 6.089 10.271 11.326 2.0509 1.5852 -0.0741 41553TIP3 OH295557 11.739 2.629 12.334 0.4098 0.0072 -0.2335 41553TIP3 H195558 11.830 2.657 12.341 1.0497 -1.7689 -0.9125 41553TIP3 H295559 11.732 2.591 12.247 -1.0127 0.1963 -0.2239 41554TIP3 OH295560 9.373 0.576 0.400 0.7009 -0.1355 0.1799 41554TIP3 H195561 9.378 0.618 0.487 -1.1957 0.9054 -0.1602 41554TIP3 H295562 9.287 0.601 0.367 1.5917 -0.0805 -2.2451 41555TIP3 OH295563 4.116 10.840 14.411 -0.4010 0.4504 0.1391 41555TIP3 H195564 4.057 10.861 14.338 -2.6006 -1.3114 1.2702 41555TIP3 H295565 4.145 10.751 14.393 0.3471 0.5911 0.6256 41556TIP3 OH295566 0.951 3.545 6.001 -0.4177 0.1886 -0.1714 41556TIP3 H195567 1.027 3.545 6.059 -0.3378 1.2975 -0.2405 41556TIP3 H295568 0.984 3.511 5.918 -0.7806 -2.4202 0.6820 41557TIP3 OH295569 3.332 2.041 2.677 -0.4023 -0.7132 -0.2939 41557TIP3 H195570 3.337 2.128 2.717 1.8549 -0.3012 -1.3120 41557TIP3 H295571 3.250 2.042 2.629 -0.0973 1.1452 -0.8572 41558TIP3 OH295572 3.901 0.538 13.670 0.1903 -0.2595 -0.2956 41558TIP3 H195573 3.869 0.452 13.698 -0.3093 0.2934 0.8791 41558TIP3 H295574 3.869 0.547 13.580 -1.3505 -0.5351 0.1971 41559TIP3 OH295575 8.221 2.018 13.497 -0.5095 0.8144 0.6829 41559TIP3 H195576 8.232 2.033 13.591 -0.6487 2.2456 0.4920 41559TIP3 H295577 8.131 1.989 13.488 -0.1145 -0.6061 1.1177 41560TIP3 OH295578 8.468 2.092 2.514 -0.6534 0.7452 -0.3673 41560TIP3 H195579 8.425 2.019 2.559 2.5616 -0.8914 0.2836 41560TIP3 H295580 8.474 2.161 2.580 -0.7283 0.3564 0.0539 41561TIP3 OH295581 2.081 10.781 12.876 -0.0585 -0.2751 0.4011 41561TIP3 H195582 2.028 10.846 12.924 -0.0310 1.0222 -1.2185 41561TIP3 H295583 2.167 10.821 12.869 0.3192 -1.0658 0.4657 41562TIP3 OH295584 2.045 7.443 15.302 -0.0994 -0.5186 -0.6761 41562TIP3 H195585 1.993 7.393 15.365 -0.6317 0.8185 -0.0089 41562TIP3 H295586 2.134 7.440 15.335 -0.3067 -0.1792 -0.0615 41563TIP3 OH295587 11.100 7.232 10.613 -0.6285 -0.9243 0.3284 41563TIP3 H195588 11.104 7.253 10.706 -1.1522 -0.5369 0.2696 41563TIP3 H295589 11.021 7.277 10.581 0.8857 1.0785 -0.8268 41564TIP3 OH295590 6.043 1.961 5.176 0.7665 -0.1475 -0.0208 41564TIP3 H195591 5.977 1.995 5.236 0.3396 -0.1038 -0.5131 41564TIP3 H295592 6.043 2.023 5.103 1.7740 0.1863 0.2486 41565TIP3 OH295593 9.536 12.048 11.992 0.3944 0.0479 -0.1011 41565TIP3 H195594 9.550 0.013 12.024 -0.3465 0.0658 0.1954 41565TIP3 H295595 9.449 12.050 11.953 -0.0526 -0.8023 0.8177 41566TIP3 OH295596 9.932 0.325 2.961 0.1939 -0.3998 0.9101 41566TIP3 H195597 9.841 0.295 2.965 0.0948 -0.4763 -0.9774 41566TIP3 H295598 9.926 0.420 2.961 -0.1577 -0.3292 -2.0218 41567TIP3 OH295599 7.362 4.624 0.251 0.1949 0.3101 -0.1512 41567TIP3 H195600 7.268 4.640 0.253 0.0058 -0.7564 0.2605 41567TIP3 H295601 7.379 4.590 0.163 -0.1855 -1.4755 0.4152 41568TIP3 OH295602 11.872 6.510 2.874 0.0909 0.9424 0.6934 41568TIP3 H195603 11.959 6.550 2.867 -0.0204 0.8809 -2.7357 41568TIP3 H295604 11.819 6.577 2.918 1.2307 2.1682 0.2812 41569TIP3 OH295605 2.878 2.352 3.355 -0.2862 0.4899 0.3457 41569TIP3 H195606 2.937 2.354 3.279 -0.4653 1.2682 0.2256 41569TIP3 H295607 2.846 2.441 3.363 -1.3954 0.0904 0.4544 41570TIP3 OH295608 7.238 8.299 2.832 0.0346 -0.0936 0.2105 41570TIP3 H195609 7.180 8.369 2.860 0.6785 0.2828 0.6513 41570TIP3 H295610 7.252 8.314 2.739 0.3425 0.4957 0.3509 41571TIP3 OH295611 7.289 11.008 3.526 0.0789 -0.1382 0.4246 41571TIP3 H195612 7.221 10.976 3.586 -0.4546 -0.0567 -0.1268 41571TIP3 H295613 7.368 11.012 3.580 -0.0717 -1.4174 0.7757 41572TIP3 OH295614 10.369 5.978 11.248 -0.1199 -0.6885 0.2086 41572TIP3 H195615 10.430 6.051 11.239 -1.2239 0.5334 1.8997 41572TIP3 H295616 10.287 6.010 11.212 -0.3120 -1.5856 -0.1953 41573TIP3 OH295617 1.526 9.432 2.478 0.7431 0.1641 0.0952 41573TIP3 H195618 1.580 9.511 2.482 1.3586 -0.1556 -1.1803 41573TIP3 H295619 1.440 9.460 2.507 0.9904 1.2806 -0.1912 41574TIP3 OH295620 2.208 11.014 1.788 0.0009 -0.9324 0.3374 41574TIP3 H195621 2.165 10.931 1.805 -0.7433 -0.4200 1.0691 41574TIP3 H295622 2.243 11.041 1.873 1.0319 -0.9309 -0.0772 41575TIP3 OH295623 11.814 1.904 2.541 -0.1010 -0.4035 0.1545 41575TIP3 H195624 11.887 1.964 2.554 -0.0238 -0.3772 -0.3672 41575TIP3 H295625 11.854 1.817 2.539 -0.1032 -0.4012 0.0200 41576TIP3 OH295626 10.351 1.338 2.847 -0.2324 0.0409 0.0062 41576TIP3 H195627 10.269 1.302 2.879 0.2833 -0.7800 0.4273 41576TIP3 H295628 10.354 1.427 2.882 -1.5016 0.5172 -1.0167 41577TIP3 OH295629 0.356 11.290 2.578 -0.1696 -0.0385 0.1538 41577TIP3 H195630 0.383 11.202 2.552 -1.5221 0.0505 -1.8066 41577TIP3 H295631 0.263 11.282 2.599 -0.3412 0.9241 -0.1608 41578TIP3 OH295632 0.269 4.599 12.821 0.3646 -0.2251 0.0651 41578TIP3 H195633 0.362 4.622 12.832 0.4157 1.3794 -2.6170 41578TIP3 H295634 0.255 4.607 12.726 -2.7549 0.5274 0.5024 41579TIP3 OH295635 0.258 0.326 9.661 -0.0838 0.1186 -0.4031 41579TIP3 H195636 0.249 0.244 9.710 -0.9561 -1.2667 -2.7232 41579TIP3 H295637 0.349 0.352 9.675 -0.3304 -0.0673 2.0421 41580TIP3 OH295638 3.402 1.539 11.634 -0.5368 0.2184 -0.4227 41580TIP3 H195639 3.364 1.463 11.591 -1.9880 1.0618 -0.6889 41580TIP3 H295640 3.330 1.601 11.641 0.7363 1.7884 -0.7190 41581TIP3 OH295641 11.179 0.878 14.202 -0.3727 -0.1472 -0.0505 41581TIP3 H195642 11.188 0.796 14.250 0.9093 -0.7556 -1.2485 41581TIP3 H295643 11.217 0.944 14.260 -0.8073 -0.4974 0.6452 41582TIP3 OH295644 6.298 9.324 11.850 -0.2120 0.2729 0.0423 41582TIP3 H195645 6.295 9.403 11.904 0.9054 1.2194 -1.2039 41582TIP3 H295646 6.207 9.308 11.825 -0.6250 0.3246 1.4564 41583TIP3 OH295647 4.505 0.188 10.337 -0.3818 -0.3820 0.1376 41583TIP3 H195648 4.458 0.163 10.417 -1.8957 -0.7397 -0.8288 41583TIP3 H295649 4.444 0.168 10.266 0.2677 1.5274 -1.0192 41584TIP3 OH295650 6.861 8.209 12.653 0.0559 -0.2477 0.0954 41584TIP3 H195651 6.887 8.293 12.615 0.9668 0.1165 1.4600 41584TIP3 H295652 6.928 8.147 12.623 -0.9872 -0.6743 -1.4727 41585TIP3 OH295653 10.805 1.544 14.453 -0.5495 -0.2690 -0.0879 41585TIP3 H195654 10.846 1.593 14.524 -0.6050 -1.6092 0.9134 41585TIP3 H295655 10.827 1.453 14.471 0.9997 -0.5370 -2.8312 41586TIP3 OH295656 1.066 1.688 12.793 -0.4595 0.0402 0.3383 41586TIP3 H195657 0.984 1.702 12.841 0.1220 0.8640 1.1321 41586TIP3 H295658 1.134 1.721 12.851 0.5295 -1.3081 0.0058 41587TIP3 OH295659 10.385 9.263 10.311 0.4191 -0.3248 0.0917 41587TIP3 H195660 10.450 9.318 10.354 0.2076 0.3202 -0.3960 41587TIP3 H295661 10.387 9.291 10.219 0.5520 -1.3668 -0.2340 41588TIP3 OH295662 6.788 6.149 11.672 -0.2254 0.3126 -0.1241 41588TIP3 H195663 6.838 6.137 11.592 1.0686 2.9466 0.1724 41588TIP3 H295664 6.740 6.231 11.659 0.1530 0.9115 1.8264 41589TIP3 OH295665 3.168 10.788 1.784 -0.1008 -0.0803 -0.1049 41589TIP3 H195666 3.242 10.730 1.768 -0.7743 -0.6813 -1.1674 41589TIP3 H295667 3.092 10.738 1.757 -0.7846 0.9761 -0.2070 41590TIP3 OH295668 10.089 3.809 9.359 0.2337 0.4071 0.2347 41590TIP3 H195669 10.005 3.786 9.318 0.7676 -2.2351 0.4867 41590TIP3 H295670 10.085 3.904 9.369 -2.2046 0.4972 -0.9006 41591TIP3 OH295671 0.139 6.927 12.165 0.1441 -0.3252 -0.2797 41591TIP3 H195672 0.147 6.850 12.221 -0.1797 0.7863 1.3387 41591TIP3 H295673 0.047 6.951 12.171 0.4072 0.6570 -0.1386 41592TIP3 OH295674 5.435 11.935 11.485 -0.3724 -0.0126 0.5045 41592TIP3 H195675 5.491 11.929 11.563 2.2603 -0.5603 -1.2846 41592TIP3 H295676 5.405 11.845 11.470 0.8831 -0.3406 -0.2384 41593TIP3 OH295677 3.221 11.488 14.811 -1.1936 -0.0943 0.1319 41593TIP3 H195678 3.168 11.430 14.866 -0.6649 0.2972 1.0821 41593TIP3 H295679 3.178 11.574 14.817 1.1030 1.0286 3.4147 41594TIP3 OH295680 2.863 0.313 13.284 0.6832 0.4670 0.0209 41594TIP3 H195681 2.820 0.228 13.297 1.7249 0.3397 4.2315 41594TIP3 H295682 2.930 0.297 13.219 -1.4837 -0.8863 -2.0470 41595TIP3 OH295683 2.791 5.181 0.699 0.1411 0.3241 -0.0893 41595TIP3 H195684 2.886 5.184 0.687 0.3629 -1.4902 0.9334 41595TIP3 H295685 2.777 5.211 0.789 -0.6054 3.6572 -1.1562 41596TIP3 OH295686 11.320 8.220 4.927 0.7078 0.6719 -0.2351 41596TIP3 H195687 11.272 8.138 4.940 0.6515 0.8042 0.4239 41596TIP3 H295688 11.385 8.199 4.860 -2.0772 1.2144 -3.4163 41597TIP3 OH295689 0.302 11.277 11.719 -0.0035 0.1807 0.5183 41597TIP3 H195690 0.324 11.368 11.700 1.4455 0.4876 3.1812 41597TIP3 H295691 0.361 11.226 11.664 -0.7621 0.7859 -0.9264 41598TIP3 OH295692 1.802 0.667 5.027 0.6094 0.0464 -0.2593 41598TIP3 H195693 1.728 0.699 4.975 1.2476 0.4922 -0.9125 41598TIP3 H295694 1.816 0.735 5.092 -0.2905 -0.5846 0.6281 41599TIP3 OH295695 3.446 9.433 3.010 -0.6756 0.2855 -0.7054 41599TIP3 H195696 3.374 9.391 2.963 0.3216 -0.0693 -1.9958 41599TIP3 H295697 3.448 9.522 2.975 -1.0879 0.5842 0.0311 41600TIP3 OH295698 10.282 0.302 11.412 -0.3563 -0.3614 -0.1317 41600TIP3 H195699 10.222 0.367 11.374 -2.3657 -2.1822 -0.2445 41600TIP3 H295700 10.307 0.247 11.338 -0.6741 -1.1872 0.3557 41601TIP3 OH295701 10.048 1.226 11.856 -0.0432 0.1171 0.3118 41601TIP3 H195702 10.127 1.277 11.879 0.1579 1.1667 -2.3112 41601TIP3 H295703 9.977 1.290 11.859 -0.0008 0.3201 -1.7625 41602TIP3 OH295704 10.520 8.212 10.773 -0.7100 -0.2441 -0.3093 41602TIP3 H195705 10.595 8.267 10.750 1.7945 -1.4735 3.6975 41602TIP3 H295706 10.453 8.274 10.801 0.7146 0.9233 0.7003 41603TIP3 OH295707 2.310 3.168 4.441 0.0203 0.2914 -0.0709 41603TIP3 H195708 2.302 3.154 4.346 -0.8014 1.5771 -0.2144 41603TIP3 H295709 2.223 3.200 4.468 0.7195 1.5473 0.8031 41604TIP3 OH295710 4.100 3.946 10.916 0.2516 -0.4340 0.3664 41604TIP3 H195711 4.076 3.881 10.981 0.3823 -0.2689 0.5834 41604TIP3 H295712 4.017 3.975 10.879 0.2562 -1.6974 -0.7063 41605TIP3 OH295713 11.584 0.091 2.952 0.0362 0.0722 -0.1457 41605TIP3 H195714 11.673 0.058 2.960 0.8437 1.9356 -0.8404 41605TIP3 H295715 11.563 0.125 3.038 0.8522 1.5605 -0.5031 41606TIP3 OH295716 11.806 9.807 0.886 0.2696 0.2678 0.6499 41606TIP3 H195717 11.873 9.744 0.910 0.0578 -1.1612 -2.1154 41606TIP3 H295718 11.848 9.892 0.899 1.7152 -0.5196 1.3908 41607TIP3 OH295719 4.145 1.944 2.976 0.5946 -0.5526 -0.3259 41607TIP3 H195720 4.111 2.028 2.947 -0.0834 -0.9525 -0.7059 41607TIP3 H295721 4.223 1.966 3.027 1.0947 0.2273 -1.4105 41608TIP3 OH295722 0.584 0.904 2.654 -1.0067 -0.2309 0.7129 41608TIP3 H195723 0.496 0.887 2.620 0.6193 0.4539 -4.7935 41608TIP3 H295724 0.580 0.994 2.686 -2.4116 -0.3987 1.0853 41609TIP3 OH295725 2.679 2.131 4.318 -0.6571 -0.4369 -0.2552 41609TIP3 H195726 2.710 2.211 4.358 0.4760 -0.6975 -0.5852 41609TIP3 H295727 2.708 2.136 4.227 -0.8260 -1.0801 -0.3546 41610TIP3 OH295728 7.118 2.120 11.577 -0.0349 0.2075 0.2010 41610TIP3 H195729 7.162 2.071 11.508 -0.5058 0.7610 -0.5039 41610TIP3 H295730 7.068 2.187 11.531 0.1146 0.9690 1.1109 41611TIP3 OH295731 8.963 8.399 11.043 -0.3831 0.1943 -0.4928 41611TIP3 H195732 9.017 8.447 11.105 0.4281 -1.6130 0.2801 41611TIP3 H295733 8.956 8.311 11.080 -1.3449 -0.4593 -2.1054 41612TIP3 OH295734 3.707 10.282 2.175 0.2895 0.5598 0.4715 41612TIP3 H195735 3.621 10.290 2.216 0.2401 2.2275 0.0943 41612TIP3 H295736 3.700 10.330 2.093 1.9457 1.9405 1.0585 41613TIP3 OH295737 3.313 3.370 11.435 -0.0789 0.0491 0.3078 41613TIP3 H195738 3.244 3.415 11.387 -1.0596 1.0010 2.4533 41613TIP3 H295739 3.277 3.284 11.455 -0.3913 0.3050 0.8580 41614TIP3 OH295740 11.679 6.120 0.968 -0.2972 0.1295 0.1220 41614TIP3 H195741 11.652 6.064 1.041 -0.7347 -1.3143 -1.0981 41614TIP3 H295742 11.774 6.105 0.960 -0.6199 -1.5519 -1.0476 41615TIP3 OH295743 11.155 2.280 12.089 -0.5291 -0.1253 -0.0968 41615TIP3 H195744 11.139 2.234 12.172 0.9594 -0.5903 -0.0318 41615TIP3 H295745 11.192 2.364 12.116 3.2628 -1.5655 -0.2135 41616TIP3 OH295746 3.096 3.816 1.250 -0.3842 0.4464 0.2135 41616TIP3 H195747 3.088 3.773 1.165 2.3208 0.7458 -0.2660 41616TIP3 H295748 3.051 3.899 1.240 1.5001 1.3349 -1.6215 41617TIP3 OH295749 10.061 6.384 0.268 0.5785 0.7258 0.0181 41617TIP3 H195750 10.105 6.301 0.282 -1.1131 0.0325 1.6123 41617TIP3 H295751 10.086 6.438 0.344 1.8039 1.8030 -1.0834 41618TIP3 OH295752 1.200 10.184 5.432 -0.4349 0.6082 0.3108 41618TIP3 H195753 1.249 10.178 5.514 -1.1375 0.9816 0.7685 41618TIP3 H295754 1.124 10.238 5.453 -1.0825 -0.0088 -0.3709 41619TIP3 OH295755 5.660 10.744 1.430 0.3909 0.2754 -0.0591 41619TIP3 H195756 5.632 10.759 1.339 1.5669 -0.2209 -0.5332 41619TIP3 H295757 5.756 10.745 1.425 0.4673 -0.3873 1.0763 41620TIP3 OH295758 12.066 0.878 1.950 -0.0694 -0.7804 -0.4751 41620TIP3 H195759 12.090 0.962 1.911 -1.8440 -0.0650 -0.0978 41620TIP3 H295760 11.984 0.855 1.907 -1.7093 -0.3321 2.2356 41621TIP3 OH295761 7.992 1.423 14.270 -0.7897 0.3686 -0.1507 41621TIP3 H195762 7.905 1.457 14.290 -0.6800 -0.1401 1.2837 41621TIP3 H295763 7.979 1.370 14.191 -1.8749 -0.0293 0.2734 41622TIP3 OH295764 3.501 5.989 11.526 -0.4199 -0.0198 0.3163 41622TIP3 H195765 3.424 5.947 11.564 -1.4019 1.9097 0.5925 41622TIP3 H295766 3.481 5.996 11.433 0.3832 -1.4325 0.0159 41623TIP3 OH295767 4.968 3.670 3.080 0.3357 0.2477 0.1773 41623TIP3 H195768 4.879 3.663 3.114 -0.3561 -0.8619 -1.7560 41623TIP3 H295769 5.001 3.581 3.081 0.8474 0.4197 -0.5805 41624TIP3 OH295770 8.079 2.196 3.259 0.5913 -0.8792 0.5145 41624TIP3 H195771 8.001 2.141 3.265 -0.9054 1.0975 0.1504 41624TIP3 H295772 8.140 2.158 3.322 -0.6425 -2.4998 0.7856 41625TIP3 OH295773 11.083 1.726 0.749 0.6708 0.6003 -0.4514 41625TIP3 H195774 11.169 1.687 0.731 1.1317 0.7083 1.3198 41625TIP3 H295775 11.077 1.798 0.687 2.9782 2.1245 0.9321 41626TIP3 OH295776 10.999 1.523 10.149 -0.4985 -0.1817 -0.3766 41626TIP3 H195777 11.074 1.581 10.165 -0.6248 -0.4192 1.2871 41626TIP3 H295778 11.031 1.460 10.084 0.6610 -0.0940 0.0802 41627TIP3 OH295779 0.386 5.829 6.583 0.2494 -0.1104 0.4964 41627TIP3 H195780 0.340 5.903 6.543 -0.4669 -1.0844 -0.5451 41627TIP3 H295781 0.355 5.752 6.535 1.5934 -1.0158 1.0078 41628TIP3 OH295782 7.681 7.384 11.462 -0.0264 -0.3720 0.4649 41628TIP3 H195783 7.684 7.398 11.368 -1.8773 -2.6540 -0.0442 41628TIP3 H295784 7.726 7.300 11.475 0.5359 0.0918 1.6738 41629TIP3 OH295785 7.959 8.844 13.156 -0.3527 0.6145 -0.1760 41629TIP3 H195786 8.003 8.869 13.238 -1.4449 2.8290 -0.1946 41629TIP3 H295787 7.870 8.876 13.166 -1.1252 -1.0269 -1.3947 41630TIP3 OH295788 9.924 9.783 14.722 -0.6916 -0.1783 0.6885 41630TIP3 H195789 9.946 9.853 14.660 -0.5098 -0.4805 0.4090 41630TIP3 H295790 10.008 9.756 14.759 -0.5153 -1.5212 -0.5801 41631TIP3 OH295791 10.048 11.159 0.196 0.4233 -0.4386 0.1207 41631TIP3 H195792 9.992 11.081 0.187 -0.4575 0.2001 -0.1020 41631TIP3 H295793 9.993 11.222 0.242 0.4391 0.6894 -1.3303 41632TIP3 OH295794 11.909 4.566 12.908 0.0345 -0.2776 -0.0956 41632TIP3 H195795 11.832 4.516 12.880 -0.6420 -0.0030 1.2012 41632TIP3 H295796 11.969 4.500 12.942 -0.2457 -0.3488 0.2634 41633TIP3 OH295797 1.430 2.411 3.637 1.3103 -0.0166 0.3392 41633TIP3 H195798 1.432 2.501 3.670 -1.8829 0.2243 0.2354 41633TIP3 H295799 1.420 2.358 3.716 -0.4840 0.0761 0.2069 41634TIP3 OH295800 5.281 1.366 2.959 0.0492 -0.2672 0.3479 41634TIP3 H195801 5.228 1.313 3.018 -0.9352 1.5137 1.1235 41634TIP3 H295802 5.289 1.451 3.002 1.4356 0.3054 -0.9276 41635TIP3 OH295803 0.603 0.980 10.886 0.5365 0.0424 0.4356 41635TIP3 H195804 0.583 1.068 10.853 0.1574 0.9469 2.9267 41635TIP3 H295805 0.517 0.939 10.898 0.7187 -1.2005 -1.8248 41636TIP3 OH295806 11.614 9.152 15.194 -0.0808 0.4363 0.0543 41636TIP3 H195807 11.679 9.211 15.155 -1.3368 2.5088 0.9198 41636TIP3 H295808 11.553 9.134 15.123 0.4302 -0.0335 -0.2750 41637TIP3 OH295809 3.069 10.261 10.043 -0.6771 -0.1326 0.1232 41637TIP3 H195810 3.086 10.217 9.959 1.0984 -0.7698 0.7723 41637TIP3 H295811 3.153 10.299 10.068 -1.6813 1.8523 0.6340 41638TIP3 OH295812 10.331 4.762 11.045 -0.6426 -0.2872 0.0411 41638TIP3 H195813 10.380 4.828 10.997 -0.0605 0.0090 1.0257 41638TIP3 H295814 10.390 4.686 11.049 0.0662 0.3108 1.8412 41639TIP3 OH295815 11.015 8.806 3.468 -0.5608 0.7707 -0.0015 41639TIP3 H195816 11.110 8.811 3.462 -0.3622 -1.6759 0.1873 41639TIP3 H295817 10.998 8.783 3.559 -1.4973 2.8922 0.4265 41640TIP3 OH295818 2.601 4.388 10.950 0.2183 -0.2932 0.2146 41640TIP3 H195819 2.626 4.472 10.912 0.8171 -0.7839 -0.4849 41640TIP3 H295820 2.560 4.340 10.878 0.0037 -0.6626 0.5750 41641TIP3 OH295821 1.105 7.235 5.958 0.5535 0.0805 0.5622 41641TIP3 H195822 1.034 7.217 5.897 1.1776 1.9309 -0.7929 41641TIP3 H295823 1.076 7.311 6.008 0.9716 -0.0568 1.0279 41642TIP3 OH295824 11.797 9.532 3.515 0.0160 0.4537 -0.3122 41642TIP3 H195825 11.877 9.579 3.491 -0.4328 0.1769 -2.5986 41642TIP3 H295826 11.808 9.445 3.477 -1.4768 0.5190 -1.0014 41643TIP3 OH295827 10.810 11.410 3.018 0.0732 -0.4273 -0.1239 41643TIP3 H195828 10.883 11.466 3.046 -0.2687 -0.4236 0.7889 41643TIP3 H295829 10.768 11.460 2.947 -0.4477 0.6691 0.9157 41644TIP3 OH295830 9.893 0.825 0.423 0.1366 0.1261 0.7537 41644TIP3 H195831 9.927 0.739 0.447 0.0977 -0.1082 0.0084 41644TIP3 H295832 9.798 0.812 0.414 0.1456 0.2132 0.5233 41645TIP3 OH295833 8.820 11.556 9.488 -0.2102 0.0334 0.0589 41645TIP3 H195834 8.913 11.560 9.510 0.0632 -0.1107 -0.9940 41645TIP3 H295835 8.790 11.473 9.525 0.0406 0.1532 0.5381 41646TIP3 OH295836 0.574 5.152 3.950 0.0244 0.1356 -0.1071 41646TIP3 H195837 0.638 5.106 4.004 0.0529 0.3187 0.0167 41646TIP3 H295838 0.501 5.090 3.941 0.3498 -0.1910 -0.5135 41647TIP3 OH295839 6.065 10.863 2.952 0.0650 0.1359 -0.2925 41647TIP3 H195840 6.095 10.846 2.863 0.0918 -0.2493 -0.2109 41647TIP3 H295841 6.081 10.957 2.965 -1.7705 0.6613 -1.3897 41648TIP3 OH295842 12.038 11.014 10.383 -0.7844 0.9761 0.2366 41648TIP3 H195843 12.018 10.927 10.416 1.1599 -0.1897 -1.4063 41648TIP3 H295844 12.073 11.061 10.459 -2.1499 0.4550 1.2119 41649TIP3 OH295845 10.049 5.006 9.583 0.0676 0.1271 0.5964 41649TIP3 H195846 10.090 5.092 9.571 1.8727 -0.7974 -0.2855 41649TIP3 H295847 9.985 4.999 9.512 -0.1432 0.7542 0.7201 41650TIP3 OH295848 4.457 10.056 14.331 -0.1826 -0.4233 0.4849 41650TIP3 H195849 4.477 10.016 14.246 1.0158 -1.0840 1.0654 41650TIP3 H295850 4.523 10.021 14.391 0.4333 1.8174 1.2020 41651TIP3 OH295851 7.427 5.056 11.924 -0.3516 -0.2317 0.0239 41651TIP3 H195852 7.418 4.962 11.908 0.9215 -0.3991 0.1520 41651TIP3 H295853 7.437 5.063 12.019 1.4822 -0.1841 -0.1398 41652TIP3 OH295854 4.181 0.720 1.474 -0.3955 0.0748 -0.0935 41652TIP3 H195855 4.183 0.782 1.547 0.7499 -1.5832 1.3704 41652TIP3 H295856 4.252 0.749 1.417 -2.4523 2.5011 -1.6596 41653TIP3 OH295857 11.305 1.254 0.624 0.0291 0.7745 0.1171 41653TIP3 H195858 11.267 1.269 0.538 0.5336 0.9241 -0.0846 41653TIP3 H295859 11.287 1.334 0.673 -1.1497 0.3002 0.4935 41654TIP3 OH295860 3.882 0.969 3.794 0.1706 0.2474 0.2979 41654TIP3 H195861 3.911 1.007 3.877 -1.9882 0.8737 0.8178 41654TIP3 H295862 3.809 1.024 3.766 0.2904 -0.4801 -1.6016 41655TIP3 OH295863 5.897 10.741 3.128 0.2420 0.4192 -0.1200 41655TIP3 H195864 5.975 10.774 3.085 -0.3174 -0.0060 -1.5190 41655TIP3 H295865 5.896 10.647 3.108 0.5360 -0.0226 1.7581 41656TIP3 OH295866 1.159 9.530 5.157 0.1152 0.2091 -0.2234 41656TIP3 H195867 1.127 9.495 5.074 -3.2071 1.2329 0.4683 41656TIP3 H295868 1.129 9.621 5.158 -0.8936 -0.0771 2.5037 41657TIP3 OH295869 5.094 6.056 14.488 0.0231 -0.0761 -0.0922 41657TIP3 H195870 5.179 6.068 14.445 -0.4713 0.7197 -0.8976 41657TIP3 H295871 5.040 6.128 14.454 -0.6074 0.1557 1.3347 41658TIP3 OH295872 8.751 6.100 10.183 -0.0063 0.2018 -0.3453 41658TIP3 H195873 8.745 6.061 10.095 -0.2592 0.0055 -0.2402 41658TIP3 H295874 8.828 6.060 10.222 0.6374 0.9615 -0.8119 41659TIP3 OH295875 5.173 8.631 13.135 0.2098 0.3983 0.3014 41659TIP3 H195876 5.176 8.722 13.105 0.6658 0.1300 -0.5010 41659TIP3 H295877 5.111 8.632 13.208 -1.6843 0.9162 -1.2365 41660TIP3 OH295878 9.439 2.336 15.300 0.8223 -0.4450 -0.6420 41660TIP3 H195879 9.528 2.363 15.278 1.2263 -0.8101 0.5148 41660TIP3 H295880 9.421 2.262 15.242 1.3280 -0.4627 -0.7788 41661TIP3 OH295881 4.739 3.193 12.528 -0.0670 -0.2471 0.3651 41661TIP3 H195882 4.803 3.232 12.587 -1.7623 0.1814 2.0028 41661TIP3 H295883 4.685 3.138 12.585 -1.4916 -0.1732 -0.8674 41662TIP3 OH295884 3.668 1.123 0.500 0.3793 -0.4539 -0.2386 41662TIP3 H195885 3.590 1.172 0.474 -0.5345 -0.7610 1.7909 41662TIP3 H295886 3.638 1.033 0.510 0.7649 -0.4270 1.3919 41663TIP3 OH295887 9.717 11.514 5.082 0.1651 -0.2597 0.0400 41663TIP3 H195888 9.621 11.516 5.088 0.1352 -1.9935 0.6464 41663TIP3 H295889 9.737 11.566 5.005 -1.2337 0.4945 0.1514 41664TIP3 OH295890 3.847 8.325 10.703 0.4165 -0.8194 -0.5237 41664TIP3 H195891 3.871 8.241 10.662 1.3377 -1.0927 0.5507 41664TIP3 H295892 3.864 8.312 10.796 2.2239 1.1191 -0.5283 41665TIP3 OH295893 9.192 10.549 4.617 0.2018 0.2023 0.4251 41665TIP3 H195894 9.171 10.493 4.542 1.7542 -0.1229 0.1983 41665TIP3 H295895 9.249 10.617 4.582 0.7808 0.1691 1.2470 41666TIP3 OH295896 4.099 11.268 4.733 -0.0561 -0.3599 -0.2266 41666TIP3 H195897 4.181 11.220 4.743 0.5606 0.6686 -0.3338 41666TIP3 H295898 4.113 11.326 4.659 -0.2178 1.1430 0.8722 41667TIP3 OH295899 5.678 9.786 4.042 -0.0967 -0.3530 0.1697 41667TIP3 H195900 5.638 9.829 3.966 -0.4998 0.2727 0.7254 41667TIP3 H295901 5.759 9.835 4.057 -0.0744 -0.4021 0.2064 41668TIP3 OH295902 9.781 11.160 14.149 1.1113 0.0364 0.8597 41668TIP3 H195903 9.769 11.084 14.092 2.6737 1.0055 -0.8533 41668TIP3 H295904 9.693 11.179 14.181 -0.3551 0.8022 -3.0760 41669TIP3 OH295905 6.565 0.967 4.333 0.4554 -0.6306 0.4296 41669TIP3 H195906 6.510 0.894 4.304 1.1962 -1.2603 0.5624 41669TIP3 H295907 6.574 0.953 4.428 -1.7416 1.2601 0.9992 41670TIP3 OH295908 6.929 2.440 11.115 -0.0647 0.0224 -0.2539 41670TIP3 H195909 7.024 2.433 11.102 0.1634 0.6976 0.9212 41670TIP3 H295910 6.918 2.447 11.209 -1.3626 -0.8541 -0.3186 41671TIP3 OH295911 1.331 8.315 2.733 0.3306 -0.4799 -0.4600 41671TIP3 H195912 1.408 8.260 2.746 1.8745 1.4066 -1.1031 41671TIP3 H295913 1.323 8.364 2.815 -0.7588 -1.2799 -0.0620 41672TIP3 OH295914 0.004 1.220 3.291 -0.3215 0.2166 -0.2276 41672TIP3 H195915 12.079 1.157 3.239 -0.4638 -1.5078 1.8495 41672TIP3 H295916 12.063 1.288 3.313 -1.1786 -0.8058 0.4983 41673TIP3 OH295917 4.877 2.044 9.671 0.1557 0.5133 -0.8170 41673TIP3 H195918 4.825 1.993 9.609 3.3151 -2.8021 -1.0982 41673TIP3 H295919 4.904 2.122 9.622 0.3335 -0.6727 -2.7127 41674TIP3 OH295920 9.693 1.237 12.328 -0.4808 -0.2204 0.0969 41674TIP3 H195921 9.668 1.302 12.263 1.6842 0.0741 -0.5252 41674TIP3 H295922 9.743 1.172 12.279 0.0282 -0.7089 1.2330 41675TIP3 OH295923 1.905 2.408 15.352 -0.3543 0.1301 -0.0767 41675TIP3 H195924 1.896 2.313 15.354 1.5739 -0.0822 0.6987 41675TIP3 H295925 1.818 2.441 15.372 -1.2895 -1.4382 -1.3418 41676TIP3 OH295926 6.044 10.555 11.324 0.3002 -0.3862 0.2444 41676TIP3 H195927 5.970 10.613 11.335 -0.3071 -1.1127 0.0746 41676TIP3 H295928 6.058 10.552 11.229 -0.1473 -1.0865 0.1924 41677TIP3 OH295929 6.430 1.232 1.125 0.4212 -0.2342 0.0170 41677TIP3 H195930 6.372 1.306 1.141 1.6087 0.8122 -0.3660 41677TIP3 H295931 6.514 1.271 1.101 1.6731 -1.6547 1.7471 41678TIP3 OH295932 6.939 9.644 14.371 0.0798 -0.7598 0.0404 41678TIP3 H195933 6.864 9.704 14.374 0.3938 -0.1600 -2.2731 41678TIP3 H295934 7.007 9.689 14.422 -0.5331 -0.4338 0.5900 41679TIP3 OH295935 4.427 3.487 11.988 -0.4248 0.0374 -0.3809 41679TIP3 H195936 4.455 3.473 12.078 -0.1970 2.5140 0.0040 41679TIP3 H295937 4.442 3.403 11.945 0.4068 -0.9106 1.6292 41680TIP3 OH295938 1.908 6.326 13.504 0.2379 0.0267 0.8015 41680TIP3 H195939 1.947 6.401 13.549 -0.3130 -0.3698 1.9979 41680TIP3 H295940 1.851 6.285 13.570 0.0581 -1.0936 -0.0056 41681TIP3 OH295941 6.808 6.916 14.163 0.1827 0.1970 0.1050 41681TIP3 H195942 6.835 6.834 14.203 0.0025 -0.1095 -0.3897 41681TIP3 H295943 6.713 6.908 14.154 0.4198 -0.6637 -2.3380 41682TIP3 OH295944 10.051 3.805 5.189 -0.0357 -0.3333 -0.0867 41682TIP3 H195945 10.121 3.868 5.169 0.7907 -0.7746 1.3130 41682TIP3 H295946 10.080 3.761 5.269 -1.6037 -1.0181 0.1365 41683TIP3 OH295947 1.615 6.838 12.683 0.0557 0.0460 -0.3961 41683TIP3 H195948 1.580 6.908 12.627 -1.1193 -0.0907 0.1456 41683TIP3 H295949 1.706 6.864 12.699 0.0606 0.7099 -1.3736 41684TIP3 OH295950 8.176 9.515 2.693 -0.1196 0.2638 0.2705 41684TIP3 H195951 8.240 9.582 2.718 -0.6525 0.6613 0.6004 41684TIP3 H295952 8.222 9.459 2.631 0.7946 0.0802 1.0944 41685TIP3 OH295953 6.153 6.018 15.270 -0.0797 0.0080 -0.3853 41685TIP3 H195954 6.226 5.956 15.275 -0.6238 -0.6228 -0.1263 41685TIP3 H295955 6.165 6.062 15.186 0.7195 0.0719 -0.2486 41686TIP3 OH295956 9.323 9.285 13.112 -0.1640 -0.4658 -1.1283 41686TIP3 H195957 9.244 9.232 13.109 -0.0749 -0.5756 -1.6804 41686TIP3 H295958 9.340 9.299 13.205 -1.1609 0.0543 -1.0115 41687TIP3 OH295959 1.526 8.031 11.241 -0.0684 0.9805 -0.2758 41687TIP3 H195960 1.582 8.069 11.173 0.8798 1.9189 0.9740 41687TIP3 H295961 1.452 8.092 11.249 -0.8031 0.2492 -1.2517 41688TIP3 OH295962 8.970 4.872 13.830 0.2490 -0.5579 -0.2641 41688TIP3 H195963 8.879 4.884 13.803 -0.1302 -1.2826 0.6415 41688TIP3 H295964 9.021 4.919 13.764 -0.8140 0.4925 -0.3747 41689TIP3 OH295965 11.776 6.088 4.521 -0.4995 -0.9373 -0.2681 41689TIP3 H195966 11.825 6.132 4.591 -2.6485 -0.0585 0.7924 41689TIP3 H295967 11.688 6.077 4.557 -2.0497 0.6006 -3.2318 41690TIP3 OH295968 5.342 7.775 13.355 -0.5742 0.0057 -0.0655 41690TIP3 H195969 5.341 7.864 13.391 -0.9671 0.5771 -1.4332 41690TIP3 H295970 5.254 7.742 13.372 -1.0220 0.5733 -1.1587 41691TIP3 OH295971 5.501 4.007 0.455 -0.3306 -0.3728 -0.0807 41691TIP3 H195972 5.569 3.981 0.517 -0.8706 -2.3995 -0.2682 41691TIP3 H295973 5.543 4.004 0.370 -0.6427 -1.7797 -0.2134 41692TIP3 OH295974 0.784 0.710 2.552 0.1690 -0.1319 -0.2247 41692TIP3 H195975 0.714 0.756 2.599 0.8103 1.7157 -0.9793 41692TIP3 H295976 0.744 0.628 2.524 -1.5304 0.6216 -0.1470 41693TIP3 OH295977 4.806 8.081 0.547 0.6114 -0.6577 -0.0224 41693TIP3 H195978 4.824 8.154 0.606 -0.9289 -0.9995 0.9139 41693TIP3 H295979 4.848 8.106 0.465 0.6561 0.9956 0.4709 41694TIP3 OH295980 6.382 9.622 0.258 -0.3272 -0.1218 -0.7485 41694TIP3 H195981 6.427 9.702 0.288 -0.6697 -0.0889 -0.3169 41694TIP3 H295982 6.290 9.637 0.280 -0.2945 -0.9298 -0.0094 41695TIP3 OH295983 5.543 5.763 3.898 0.2567 -0.0453 0.4280 41695TIP3 H195984 5.536 5.689 3.838 0.7450 -0.0426 0.3668 41695TIP3 H295985 5.483 5.829 3.862 -0.0567 -0.3444 0.3945 41696TIP3 OH295986 11.079 11.586 12.512 0.3495 0.0149 -0.4242 41696TIP3 H195987 11.132 11.665 12.498 -0.0465 0.0322 -2.0098 41696TIP3 H295988 11.141 11.522 12.547 0.4842 1.2602 1.7920 41697TIP3 OH295989 9.041 10.403 10.126 0.6690 -0.0984 -0.2399 41697TIP3 H195990 8.976 10.415 10.057 0.8184 0.5292 -0.2780 41697TIP3 H295991 9.032 10.481 10.181 1.3901 -0.0012 -0.2513 41698TIP3 OH295992 2.538 10.302 3.615 -0.3778 0.8582 -0.1444 41698TIP3 H195993 2.549 10.241 3.542 -0.2476 0.6846 0.0188 41698TIP3 H295994 2.447 10.292 3.642 0.2208 -0.9505 1.3666 41699TIP3 OH295995 6.354 5.226 14.211 -0.5446 0.0626 -0.1487 41699TIP3 H195996 6.291 5.282 14.166 1.8933 1.4725 -2.0323 41699TIP3 H295997 6.346 5.250 14.304 -2.8835 -0.0196 -0.2643 41700TIP3 OH295998 2.116 1.861 0.911 0.5381 0.3179 0.7655 41700TIP3 H195999 2.043 1.819 0.956 0.0195 -0.1757 -0.4947 41700TIP3 H296000 2.193 1.808 0.935 -0.3196 -2.5366 -2.0861 41701TIP3 OH296001 7.500 0.121 12.204 0.2579 -0.3842 0.0131 41701TIP3 H196002 7.482 0.026 12.199 -1.7006 -0.0039 -2.1955 41701TIP3 H296003 7.414 0.161 12.189 1.3123 1.7496 -0.5670 41702TIP3 OH296004 2.173 2.218 13.837 -0.2433 0.0873 -0.0913 41702TIP3 H196005 2.097 2.249 13.887 -0.2804 -0.6178 0.3012 41702TIP3 H296006 2.140 2.205 13.749 -0.0554 1.8561 -0.4650 41703TIP3 OH296007 0.746 3.009 2.573 0.3163 -0.3251 0.7066 41703TIP3 H196008 0.658 2.985 2.544 0.4268 0.3690 -0.2338 41703TIP3 H296009 0.805 2.974 2.506 0.5844 1.1791 0.1158 41704TIP3 OH296010 5.729 4.023 15.082 -0.4109 -0.1934 0.6792 41704TIP3 H196011 5.731 4.115 15.106 -2.1512 0.0326 0.1040 41704TIP3 H296012 5.821 3.996 15.080 0.1349 1.5779 0.6286 41705TIP3 OH296013 5.925 1.296 3.818 0.1688 0.0096 0.6275 41705TIP3 H196014 5.831 1.312 3.807 -0.0666 -0.9958 1.0964 41705TIP3 H296015 5.949 1.243 3.742 0.5217 0.8515 0.1336 41706TIP3 OH296016 8.215 9.217 12.836 0.0733 0.1012 -0.1521 41706TIP3 H196017 8.262 9.191 12.756 -1.3458 1.8006 -1.6100 41706TIP3 H296018 8.270 9.285 12.875 0.4270 -0.2422 -0.0419 41707TIP3 OH296019 10.415 10.858 12.372 -0.9625 -0.3183 0.5484 41707TIP3 H196020 10.384 10.780 12.418 -0.2245 -0.5344 0.6852 41707TIP3 H296021 10.500 10.833 12.336 -0.9914 0.2319 0.0765 41708TIP3 OH296022 5.158 11.315 10.311 -0.3597 -0.4109 0.2903 41708TIP3 H196023 5.169 11.409 10.295 -2.0265 -0.1789 0.3381 41708TIP3 H296024 5.093 11.287 10.247 -0.5975 -1.3314 0.9077 41709TIP3 OH296025 6.766 0.957 15.380 -0.4459 -0.1892 0.4977 41709TIP3 H196026 6.712 0.937 15.456 0.3023 2.2060 1.7530 41709TIP3 H296027 6.852 0.976 15.415 0.0634 0.4367 -0.9990 41710TIP3 OH296028 10.284 11.822 10.885 0.6235 0.2453 0.6392 41710TIP3 H196029 10.218 11.856 10.946 1.0444 0.9852 0.6976 41710TIP3 H296030 10.271 11.872 10.805 0.1348 -0.6596 0.1421 41711TIP3 OH296031 8.541 4.845 13.343 0.0503 -0.2276 -0.4753 41711TIP3 H196032 8.548 4.921 13.285 -1.3090 0.4152 0.1765 41711TIP3 H296033 8.589 4.776 13.297 0.4989 0.7510 -1.5260 41712TIP3 OH296034 6.807 0.469 4.869 0.2766 -0.2305 0.4290 41712TIP3 H196035 6.900 0.478 4.890 -0.1295 0.1509 2.2756 41712TIP3 H296036 6.777 0.559 4.860 0.2081 -0.3717 -0.8155 41713TIP3 OH296037 5.866 9.342 12.007 -0.0013 0.1629 0.4624 41713TIP3 H196038 5.790 9.382 11.965 0.1698 -0.8545 -0.8682 41713TIP3 H296039 5.847 9.347 12.101 -1.7507 -0.1396 0.1566 41714TIP3 OH296040 7.828 0.215 10.347 0.5624 0.3873 -0.3197 41714TIP3 H196041 7.803 0.305 10.367 -0.5479 -0.0873 0.5125 41714TIP3 H296042 7.752 0.162 10.372 1.7566 -0.9435 0.6787 41715TIP3 OH296043 9.629 8.656 9.843 -0.2650 -0.2448 -0.0343 41715TIP3 H196044 9.713 8.691 9.816 1.0838 -2.8605 0.4574 41715TIP3 H296045 9.607 8.592 9.775 -1.7932 0.2620 -0.0514 41716TIP3 OH296046 3.372 9.975 2.260 -0.1530 0.3000 -0.2708 41716TIP3 H196047 3.383 9.892 2.215 -0.5856 0.0499 0.0833 41716TIP3 H296048 3.294 9.964 2.314 0.5093 0.5031 0.7496 41717TIP3 OH296049 4.636 0.802 4.677 0.4984 0.4763 -0.6393 41717TIP3 H196050 4.693 0.800 4.601 -0.1578 1.9921 -1.2178 41717TIP3 H296051 4.668 0.732 4.733 1.7100 0.0632 -1.7946 41718TIP3 OH296052 5.995 5.360 10.180 0.1275 0.0727 -0.0723 41718TIP3 H196053 5.920 5.308 10.209 -0.8995 2.4490 1.9350 41718TIP3 H296054 6.064 5.296 10.165 -1.8141 -2.0736 -0.4152 41719TIP3 OH296055 3.860 11.778 15.337 -0.1372 -0.0330 0.2402 41719TIP3 H196056 3.895 11.696 15.371 -1.7413 -1.0672 -0.4622 41719TIP3 H296057 3.937 11.826 15.307 0.8408 -1.2946 0.6366 41720TIP3 OH296058 5.310 10.653 11.452 -0.5386 -0.5543 0.4626 41720TIP3 H196059 5.291 10.583 11.390 -1.9700 -0.3008 0.5903 41720TIP3 H296060 5.233 10.710 11.449 -1.2615 -1.2239 3.4426 41721TIP3 OH296061 4.874 1.477 1.025 0.5380 -0.1936 0.3753 41721TIP3 H196062 4.900 1.548 0.967 0.5369 -0.6016 -0.1317 41721TIP3 H296063 4.928 1.489 1.103 -0.9365 1.5939 1.1942 41722TIP3 OH296064 0.934 10.408 13.900 0.0366 0.7507 -0.0293 41722TIP3 H196065 0.919 10.500 13.924 -1.0906 0.8464 -1.0577 41722TIP3 H296066 0.990 10.375 13.971 1.1075 2.4143 -0.0274 41723TIP3 OH296067 6.257 1.716 4.557 0.4030 -0.0349 -0.5673 41723TIP3 H196068 6.255 1.790 4.497 1.5874 0.6480 0.1810 41723TIP3 H296069 6.177 1.667 4.538 -1.5213 2.5550 0.3601 41724TIP3 OH296070 4.882 9.420 11.909 0.0045 -0.1098 -0.2501 41724TIP3 H196071 4.909 9.416 12.001 0.6575 0.3218 -0.4123 41724TIP3 H296072 4.789 9.396 11.909 -0.4357 1.4307 0.7294 41725TIP3 OH296073 1.752 7.194 4.727 -0.1069 0.4738 0.3524 41725TIP3 H196074 1.661 7.181 4.753 -0.9983 1.3354 -2.0508 41725TIP3 H296075 1.795 7.112 4.750 -2.2109 -1.1753 -1.0950 41726TIP3 OH296076 2.590 0.551 10.096 -0.3596 0.3957 0.4960 41726TIP3 H196077 2.607 0.551 10.190 -2.1516 0.8827 0.8488 41726TIP3 H296078 2.537 0.629 10.080 -0.6151 -0.0117 -0.8170 41727TIP3 OH296079 4.799 4.505 0.145 -0.3898 0.1054 -0.0373 41727TIP3 H196080 4.786 4.568 0.216 0.2450 -1.0388 1.1453 41727TIP3 H296081 4.892 4.484 0.148 -0.4002 -0.1140 -1.0820 41728TIP3 OH296082 6.053 0.426 1.685 -0.4421 -0.1057 -0.2100 41728TIP3 H196083 6.125 0.448 1.744 0.2642 0.8059 -1.3727 41728TIP3 H296084 5.974 0.455 1.732 -0.0961 -1.2120 1.1242 41729TIP3 OH296085 8.041 7.327 10.877 0.3869 0.5775 0.7946 41729TIP3 H196086 8.116 7.312 10.934 1.5711 -0.7831 -1.0403 41729TIP3 H296087 8.024 7.242 10.836 0.3841 1.7412 -1.7963 41730TIP3 OH296088 5.105 11.649 9.177 0.4325 0.1828 0.6996 41730TIP3 H196089 5.134 11.570 9.223 -0.6448 0.7794 2.5173 41730TIP3 H296090 5.178 11.711 9.188 0.9983 -0.3305 -0.1380 41731TIP3 OH296091 6.436 1.166 4.775 0.1380 -0.2196 -0.1348 41731TIP3 H196092 6.455 1.139 4.865 1.0307 -0.1542 -0.2955 41731TIP3 H296093 6.348 1.204 4.779 -1.3597 -3.3972 0.0511 41732TIP3 OH296094 11.793 6.677 1.277 -0.0918 0.3230 0.0770 41732TIP3 H196095 11.827 6.724 1.201 0.5085 0.2915 0.3160 41732TIP3 H296096 11.794 6.585 1.252 -0.5066 0.3667 -0.1051 41733TIP3 OH296097 7.502 9.949 12.923 0.5458 0.0974 0.4412 41733TIP3 H196098 7.529 9.926 12.835 -0.8114 2.6875 -0.7703 41733TIP3 H296099 7.558 10.022 12.948 1.0582 -0.7354 1.8537 41734TIP3 OH296100 4.179 8.104 1.915 0.0750 0.5951 -0.4022 41734TIP3 H196101 4.178 8.116 2.010 0.4864 0.0762 -0.3274 41734TIP3 H296102 4.146 8.016 1.902 -0.1864 0.7448 -0.7580 41735TIP3 OH296103 7.102 1.540 4.183 -0.1422 0.1926 -0.1988 41735TIP3 H196104 7.124 1.627 4.148 1.7556 0.2166 0.9387 41735TIP3 H296105 7.007 1.543 4.196 -0.3677 1.4731 -1.7886 41736TIP3 OH296106 7.688 7.678 14.804 -0.1512 -0.1502 -0.1173 41736TIP3 H196107 7.777 7.712 14.796 0.1573 -0.1881 2.3041 41736TIP3 H296108 7.653 7.720 14.883 -1.6742 -1.3874 -0.0773 41737TIP3 OH296109 3.163 3.705 10.054 0.4196 0.0697 -0.5113 41737TIP3 H196110 3.109 3.761 9.999 -1.6336 -0.6707 0.6524 41737TIP3 H296111 3.101 3.652 10.103 2.2280 -1.0720 0.6730 41738TIP3 OH296112 2.777 2.544 10.612 0.1351 0.1352 -0.2212 41738TIP3 H196113 2.684 2.563 10.624 -1.2227 -4.0616 -2.0998 41738TIP3 H296114 2.809 2.527 10.701 -0.5257 2.6371 0.5645 41739TIP3 OH296115 2.293 7.522 14.015 -0.0940 -0.0325 -0.2250 41739TIP3 H196116 2.285 7.608 13.973 0.0866 -0.5999 -1.4819 41739TIP3 H296117 2.386 7.511 14.031 -0.3301 0.9930 2.1693 41740TIP3 OH296118 0.653 3.423 6.383 0.2966 0.6855 0.0098 41740TIP3 H196119 0.650 3.327 6.385 0.5292 0.6923 1.3561 41740TIP3 H296120 0.672 3.448 6.473 -1.2244 2.0497 -0.0146 41741TIP3 OH296121 10.229 6.186 10.687 -0.1207 0.5322 -0.4208 41741TIP3 H196122 10.199 6.272 10.715 -0.4722 0.2601 0.0493 41741TIP3 H296123 10.157 6.151 10.634 -1.0415 -0.4763 1.4197 41742TIP3 OH296124 9.473 1.669 3.645 0.2854 0.1448 -0.2324 41742TIP3 H196125 9.496 1.628 3.728 -1.1875 0.3269 0.2856 41742TIP3 H296126 9.438 1.597 3.592 1.1470 0.0442 -0.7002 41743TIP3 OH296127 3.929 12.029 10.741 -0.1468 -0.1268 0.0015 41743TIP3 H196128 3.922 12.028 10.837 -0.9631 -0.5765 -0.0531 41743TIP3 H296129 3.844 12.062 10.711 -0.1195 -0.5718 -0.5818 41744TIP3 OH296130 4.655 1.213 0.782 0.0232 0.1327 -0.3634 41744TIP3 H196131 4.624 1.299 0.754 0.1099 0.7528 1.3111 41744TIP3 H296132 4.575 1.163 0.799 -0.0836 0.8235 1.3130 41745TIP3 OH296133 10.232 9.287 12.130 -0.9023 0.3672 -0.2900 41745TIP3 H196134 10.320 9.267 12.161 -0.4993 -2.8757 -2.9280 41745TIP3 H296135 10.192 9.201 12.116 -3.7285 1.7228 -1.2774 41746TIP3 OH296136 7.561 4.905 2.069 -0.0968 0.1653 -0.4209 41746TIP3 H196137 7.487 4.924 2.127 -1.2648 -0.2726 -1.7319 41746TIP3 H296138 7.608 4.834 2.113 -0.9379 -0.1331 0.0238 41747TIP3 OH296139 9.032 10.653 13.982 0.2801 -0.2253 0.2719 41747TIP3 H196140 9.014 10.698 13.900 -1.4005 -0.7768 0.3148 41747TIP3 H296141 8.947 10.624 14.014 0.7752 0.7139 2.6737 41748TIP3 OH296142 2.469 9.513 14.439 -0.6366 0.2380 0.0026 41748TIP3 H196143 2.442 9.475 14.355 -0.4297 0.9118 -0.3807 41748TIP3 H296144 2.424 9.460 14.505 0.9371 -1.7507 -0.4263 41749TIP3 OH296145 3.877 11.963 1.573 -0.4628 0.2869 -0.3137 41749TIP3 H196146 3.971 11.967 1.553 -0.1450 0.6926 1.1802 41749TIP3 H296147 3.873 11.939 1.665 -1.8194 1.1803 -0.1197 41750TIP3 OH296148 8.591 1.521 3.364 0.2055 -0.1835 0.1925 41750TIP3 H196149 8.515 1.562 3.405 -0.8217 0.0486 -1.7990 41750TIP3 H296150 8.563 1.431 3.347 -0.5727 0.4798 -2.5838 41751TIP3 OH296151 5.918 3.058 12.948 0.4199 0.2818 0.0559 41751TIP3 H196152 5.886 3.006 12.874 -2.7014 0.6538 0.9674 41751TIP3 H296153 5.920 2.996 13.021 -0.3841 0.7347 0.4805 41752TIP3 OH296154 2.162 7.185 15.160 0.7354 -0.4752 0.2871 41752TIP3 H196155 2.082 7.137 15.181 -1.0121 0.3730 -3.5997 41752TIP3 H296156 2.135 7.276 15.150 2.1730 -0.1570 -1.1148 41753TIP3 OH296157 6.135 10.024 10.685 0.1456 0.1579 0.1003 41753TIP3 H196158 6.217 10.073 10.694 0.6788 -0.4993 -1.0675 41753TIP3 H296159 6.067 10.088 10.707 0.8679 1.2185 -0.6441 41754TIP3 OH296160 3.586 1.027 13.252 0.4626 -0.5831 -0.0183 41754TIP3 H196161 3.654 0.975 13.209 1.1888 0.5902 -0.3419 41754TIP3 H296162 3.617 1.117 13.245 -1.5964 0.1025 -1.0514 41755TIP3 OH296163 11.888 0.127 1.668 -0.0306 0.0790 0.8169 41755TIP3 H196164 11.856 0.184 1.599 -2.7607 0.1468 1.9984 41755TIP3 H296165 11.973 0.164 1.693 0.7490 0.3955 -1.9741 41756TIP3 OH296166 10.400 5.330 5.192 0.4239 0.1833 0.3610 41756TIP3 H196167 10.394 5.253 5.249 -1.0600 0.4144 0.5442 41756TIP3 H296168 10.467 5.307 5.128 0.7243 -0.8550 1.0309 41757TIP3 OH296169 10.677 2.392 11.259 -0.4518 -0.3372 -0.0665 41757TIP3 H196170 10.591 2.433 11.248 -0.0951 0.5003 0.1776 41757TIP3 H296171 10.711 2.385 11.169 -1.3923 -2.1040 -0.3329 41758TIP3 OH296172 11.574 1.151 0.570 -0.0624 -0.4100 -0.1192 41758TIP3 H196173 11.636 1.166 0.641 0.0434 -3.1899 0.5026 41758TIP3 H296174 11.493 1.190 0.600 0.4438 0.0051 0.7333 41759TIP3 OH296175 3.381 9.007 4.111 -0.5848 0.1240 -0.1683 41759TIP3 H196176 3.429 9.077 4.155 -0.1467 -0.0404 -0.3666 41759TIP3 H296177 3.415 9.009 4.021 0.2460 -1.0431 0.0902 41760TIP3 OH296178 6.257 9.446 10.406 0.0650 -0.2862 -0.1529 41760TIP3 H196179 6.281 9.470 10.496 -0.5880 0.7877 -0.2468 41760TIP3 H296180 6.286 9.356 10.397 -0.5691 -0.6818 1.4044 41761TIP3 OH296181 8.672 0.040 13.540 -0.0282 0.2243 0.0181 41761TIP3 H196182 8.686 0.108 13.606 -1.0278 0.3247 0.1376 41761TIP3 H296183 8.707 0.077 13.459 0.0700 0.5979 0.2301 41762TIP3 OH296184 9.608 3.509 9.524 -0.1196 0.3087 0.9978 41762TIP3 H196185 9.569 3.498 9.610 0.2698 0.2979 1.1739 41762TIP3 H296186 9.542 3.475 9.463 0.2492 -1.1542 1.3903 41763TIP3 OH296187 6.468 1.535 4.518 -0.1026 0.2905 -0.0982 41763TIP3 H196188 6.384 1.580 4.531 0.2285 0.6834 0.7751 41763TIP3 H296189 6.452 1.446 4.548 -1.0816 -0.5614 -2.8734 41764TIP3 OH296190 3.534 0.880 10.496 0.1715 0.2382 0.1060 41764TIP3 H196191 3.504 0.917 10.579 -0.6503 -0.3826 0.0965 41764TIP3 H296192 3.615 0.833 10.517 2.0711 3.1396 -0.1094 41765TIP3 OH296193 4.169 6.927 11.751 -0.0454 0.4114 -0.3019 41765TIP3 H196194 4.123 6.949 11.670 -0.1994 -0.8593 -0.5826 41765TIP3 H296195 4.170 6.832 11.752 1.4737 0.4128 0.3427 41766TIP3 OH296196 2.662 2.650 3.830 -0.0063 -0.0513 0.5636 41766TIP3 H196197 2.647 2.564 3.869 -0.6867 -0.1643 0.0762 41766TIP3 H296198 2.734 2.687 3.881 1.1583 -1.4108 -0.0129 41767TIP3 OH296199 8.123 6.785 14.546 0.1277 -0.4232 -0.3660 41767TIP3 H196200 8.214 6.800 14.571 0.7421 -1.2180 -1.9349 41767TIP3 H296201 8.127 6.768 14.452 -1.5072 -1.5690 -0.2740 41768TIP3 OH296202 10.409 8.008 11.681 0.1992 0.1212 0.2261 41768TIP3 H196203 10.458 8.089 11.693 1.7489 -0.8313 0.8099 41768TIP3 H296204 10.334 8.016 11.739 0.5591 0.9754 0.5895 41769TIP3 OH296205 6.857 5.991 5.103 0.4300 0.3358 0.3262 41769TIP3 H196206 6.838 6.082 5.127 -2.2423 -0.4434 1.5066 41769TIP3 H296207 6.927 5.998 5.037 0.4091 3.2041 0.4719 41770TIP3 OH296208 0.746 9.006 9.725 -0.0361 -0.3161 -0.0442 41770TIP3 H196209 0.756 8.917 9.691 1.1834 0.0754 -0.7732 41770TIP3 H296210 0.651 9.020 9.729 -0.2469 -0.9664 -1.8100 41771TIP3 OH296211 4.395 6.910 0.826 0.0225 0.3586 -0.0216 41771TIP3 H196212 4.477 6.881 0.866 -0.2311 1.7004 1.5587 41771TIP3 H296213 4.334 6.916 0.899 -0.9218 1.3234 -0.8693 41772TIP3 OH296214 9.969 7.659 12.789 -0.0114 -0.1711 -0.3463 41772TIP3 H196215 10.051 7.669 12.837 -0.6736 1.4507 0.5035 41772TIP3 H296216 9.908 7.717 12.834 -1.2209 -0.1985 -1.8922 41773TIP3 OH296217 10.548 0.951 0.528 0.0143 0.0018 -0.2504 41773TIP3 H196218 10.620 0.891 0.512 -0.0996 -0.7442 1.6784 41773TIP3 H296219 10.561 1.022 0.466 0.0138 -2.0844 -2.8263 41774TIP3 OH296220 11.341 3.305 3.817 -0.5279 -0.8301 0.1092 41774TIP3 H196221 11.262 3.269 3.776 -0.4354 -0.6389 -0.2497 41774TIP3 H296222 11.309 3.351 3.895 -0.5673 -2.2660 0.9625 41775TIP3 OH296223 7.657 4.824 14.804 -0.3724 0.2131 -0.3266 41775TIP3 H196224 7.632 4.841 14.714 -1.8711 -0.1718 0.0010 41775TIP3 H296225 7.677 4.910 14.841 -0.9925 0.5064 -0.6737 41776TIP3 OH296226 0.514 4.797 4.856 0.6354 -0.7174 -0.3210 41776TIP3 H196227 0.432 4.844 4.841 0.4659 -1.4916 -2.1179 41776TIP3 H296228 0.505 4.761 4.944 -0.0527 0.9402 0.3270 41777TIP3 OH296229 6.709 1.283 4.968 -0.1624 0.1044 -0.0497 41777TIP3 H196230 6.622 1.315 4.947 0.9926 2.3596 -1.9233 41777TIP3 H296231 6.752 1.356 5.012 0.9471 -0.7936 0.4238 41778TIP3 OH296232 6.653 8.866 5.037 0.0809 -0.3691 -0.7281 41778TIP3 H196233 6.700 8.940 5.000 0.5608 -0.3154 -0.0149 41778TIP3 H296234 6.560 8.890 5.029 0.2377 0.3644 -0.3735 41779TIP3 OH296235 7.576 10.604 13.675 0.1801 -0.2657 0.6027 41779TIP3 H196236 7.604 10.514 13.685 -3.2033 -1.9976 -2.7975 41779TIP3 H296237 7.626 10.636 13.599 -0.1088 -0.0304 0.5098 41780TIP3 OH296238 2.247 1.700 11.743 -0.0881 0.0521 -0.2539 41780TIP3 H196239 2.336 1.668 11.730 0.1445 0.6641 -0.1985 41780TIP3 H296240 2.201 1.628 11.786 0.5004 -0.1008 0.1205 41781TIP3 OH296241 1.128 9.976 11.872 -0.3359 0.1130 0.0417 41781TIP3 H196242 1.116 9.979 11.967 -0.7180 0.9274 -0.0302 41781TIP3 H296243 1.202 9.917 11.860 -0.7598 -0.6041 0.8017 41782TIP3 OH296244 1.641 11.727 2.442 0.2909 -0.1099 0.2672 41782TIP3 H196245 1.717 11.706 2.496 -0.0082 -0.5956 0.5035 41782TIP3 H296246 1.587 11.649 2.445 -0.3874 0.3531 0.3846 41783TIP3 OH296247 6.047 9.316 14.744 0.1422 0.3066 0.3808 41783TIP3 H196248 6.134 9.345 14.717 -0.4044 2.2183 0.5158 41783TIP3 H296249 6.038 9.345 14.834 -0.1989 -0.9595 0.7763 41784TIP3 OH296250 6.033 3.515 13.740 -0.1851 0.2425 -0.0633 41784TIP3 H196251 5.952 3.521 13.688 0.1626 -0.3346 -0.7030 41784TIP3 H296252 6.045 3.421 13.753 0.4574 0.3167 -0.0964 41785TIP3 OH296253 5.577 5.967 0.839 -0.5759 -0.2061 0.5692 41785TIP3 H196254 5.657 5.931 0.878 -0.1811 -0.2716 -0.2701 41785TIP3 H296255 5.568 6.054 0.879 -0.7878 -0.6916 1.6024 41786TIP3 OH296256 8.593 8.719 10.168 0.1601 0.1485 -0.3895 41786TIP3 H196257 8.627 8.682 10.086 -0.7396 0.5267 -0.9521 41786TIP3 H296258 8.538 8.649 10.204 1.1574 -0.3026 0.2993 41787TIP3 OH296259 9.887 11.995 1.843 -0.4091 0.6845 0.4235 41787TIP3 H196260 9.917 12.048 1.769 -2.5911 0.5393 -0.6365 41787TIP3 H296261 9.857 11.914 1.803 -1.0998 0.3828 1.5332 41788TIP3 OH296262 0.589 10.342 14.398 -0.6283 -0.1102 -0.1814 41788TIP3 H196263 0.683 10.323 14.394 -0.6306 -0.0720 -0.4691 41788TIP3 H296264 0.554 10.305 14.317 -0.3581 2.5402 -1.6192 41789TIP3 OH296265 7.510 11.104 13.435 0.5048 0.7493 0.1560 41789TIP3 H196266 7.538 11.118 13.344 -0.9170 1.8087 -0.1595 41789TIP3 H296267 7.566 11.034 13.467 -0.6930 -1.5656 -2.4000 41790TIP3 OH296268 4.222 2.781 0.161 0.3853 -0.5147 -0.1840 41790TIP3 H196269 4.195 2.808 0.073 0.0075 -0.3795 -0.0242 41790TIP3 H296270 4.188 2.692 0.170 -0.3900 -0.1873 0.1825 41791TIP3 OH296271 9.183 3.991 3.436 0.4981 -0.4280 -0.3830 41791TIP3 H196272 9.105 3.994 3.380 -1.1993 -3.0898 1.6199 41791TIP3 H296273 9.189 4.079 3.473 -1.3649 -0.0576 -0.8576 41792TIP3 OH296274 10.542 11.529 11.260 0.1477 -0.3940 -0.5214 41792TIP3 H196275 10.519 11.442 11.294 0.1389 0.1058 0.7993 41792TIP3 H296276 10.458 11.573 11.247 0.1938 -0.0062 0.4153 41793TIP3 OH296277 6.254 4.113 12.488 -0.4750 0.4591 -0.9449 41793TIP3 H196278 6.208 4.197 12.497 0.3149 0.8701 -0.6115 41793TIP3 H296279 6.288 4.095 12.576 -2.2927 -1.2138 -0.5307 41794TIP3 OH296280 9.352 9.547 13.520 -0.4356 -0.1872 0.2794 41794TIP3 H196281 9.369 9.625 13.573 0.6996 -1.6605 2.2148 41794TIP3 H296282 9.261 9.556 13.491 -0.8198 1.0810 1.7938 41795TIP3 OH296283 7.022 1.011 3.986 -0.5011 0.2087 -0.7610 41795TIP3 H196284 6.944 1.057 3.957 -1.2017 0.4296 1.3157 41795TIP3 H296285 7.007 0.993 4.079 0.5995 -2.4596 -0.9976 41796TIP3 OH296286 2.803 9.748 5.079 0.0521 -0.6697 0.4611 41796TIP3 H196287 2.717 9.769 5.114 -0.3705 -0.5179 -0.6305 41796TIP3 H296288 2.819 9.658 5.108 -0.1326 -0.4403 1.3021 41797TIP3 OH296289 9.927 4.308 12.040 0.1360 -0.7927 -0.1620 41797TIP3 H196290 9.942 4.328 11.947 2.0297 0.0706 0.2813 41797TIP3 H296291 9.836 4.333 12.055 0.4956 1.4345 -1.2273 41798TIP3 OH296292 5.128 3.865 15.423 0.6065 0.3427 -0.4631 41798TIP3 H196293 5.060 3.930 15.439 -0.7635 -1.3256 0.8933 41798TIP3 H296294 5.152 3.834 0.049 1.7083 -0.5039 -1.0401 41799TIP3 OH296295 1.196 0.567 2.754 0.2844 0.0314 0.6072 41799TIP3 H196296 1.144 0.504 2.802 -1.5139 0.1812 -1.0023 41799TIP3 H296297 1.132 0.629 2.719 1.7070 1.0906 -0.2436 41800TIP3 OH296298 8.660 5.521 0.238 -0.0642 0.0470 0.3328 41800TIP3 H196299 8.593 5.587 0.256 -1.9577 -1.7147 0.1376 41800TIP3 H296300 8.640 5.450 0.298 2.1433 -0.2519 0.7908 41801TIP3 OH296301 10.286 9.410 1.100 0.3281 0.4521 0.5150 41801TIP3 H196302 10.205 9.402 1.049 -0.9261 2.5898 2.0050 41801TIP3 H296303 10.289 9.330 1.152 -0.1389 -0.2265 -0.4625 41802TIP3 OH296304 2.716 11.981 9.894 0.5860 -0.2325 0.0687 41802TIP3 H196305 2.799 11.933 9.894 1.5437 1.3400 1.0806 41802TIP3 H296306 2.692 11.990 9.986 0.2180 0.8492 -0.1082 41803TIP3 OH296307 10.249 2.645 4.511 0.8121 0.0621 -0.1735 41803TIP3 H196308 10.327 2.591 4.524 -0.7645 -1.8710 2.1166 41803TIP3 H296309 10.211 2.612 4.430 1.1859 -0.5671 -0.1060 41804TIP3 OH296310 8.788 3.316 2.730 -0.2538 0.0530 0.1172 41804TIP3 H196311 8.830 3.359 2.804 -0.5027 -0.2425 0.4313 41804TIP3 H296312 8.844 3.241 2.710 0.4121 0.7419 -0.7008 41805TIP3 OH296313 6.585 7.072 4.365 -0.0745 -0.1718 -0.3425 41805TIP3 H196314 6.639 7.057 4.443 1.4665 -0.1313 -1.3607 41805TIP3 H296315 6.586 7.167 4.353 -0.1956 -0.1881 -0.4782 41806TIP3 OH296316 8.161 7.869 0.718 0.6386 -0.6623 0.4216 41806TIP3 H196317 8.179 7.949 0.668 -2.9377 1.3166 1.8814 41806TIP3 H296318 8.136 7.804 0.653 -1.3924 1.0495 -0.6013 41807TIP3 OH296319 11.706 10.538 0.990 -0.3063 -0.2381 0.8373 41807TIP3 H196320 11.636 10.492 1.037 0.3548 -0.2666 1.8223 41807TIP3 H296321 11.660 10.589 0.923 -1.2490 -0.4902 1.2755 41808TIP3 OH296322 10.474 6.941 13.927 0.6782 0.2349 0.0674 41808TIP3 H196323 10.490 6.854 13.963 -0.5203 0.3382 0.9014 41808TIP3 H296324 10.513 7.001 13.990 2.8276 0.3168 -1.2283 41809TIP3 OH296325 3.886 7.645 0.574 -0.5381 -0.0756 0.0780 41809TIP3 H196326 3.799 7.662 0.610 -0.7305 -0.7163 -0.0633 41809TIP3 H296327 3.904 7.554 0.598 -0.9478 -0.7437 -1.9873 41810TIP3 OH296328 7.885 3.820 13.679 0.0104 0.2205 0.0972 41810TIP3 H196329 7.885 3.802 13.585 -0.2271 2.1128 -0.3143 41810TIP3 H296330 7.841 3.905 13.687 2.2742 1.3694 1.6104 41811TIP3 OH296331 11.885 5.677 14.950 0.1803 -0.0461 -0.2335 41811TIP3 H196332 11.898 5.647 14.860 0.8462 -1.5803 0.3571 41811TIP3 H296333 11.965 5.725 14.972 1.0554 -1.6779 0.3014 41812TIP3 OH296334 10.262 4.254 12.807 0.0506 -0.4243 0.8772 41812TIP3 H196335 10.170 4.282 12.800 0.4957 0.8006 -0.7771 41812TIP3 H296336 10.258 4.159 12.817 -1.3951 -0.8765 -2.5277 41813TIP3 OH296337 7.960 2.055 1.922 0.2754 -0.1339 -0.0346 41813TIP3 H196338 7.974 2.020 1.834 -0.1303 0.6934 -0.4339 41813TIP3 H296339 7.882 2.111 1.914 -2.3144 -3.1465 1.6980 41814TIP3 OH296340 11.781 9.054 14.939 -0.0982 0.0052 -0.5290 41814TIP3 H196341 11.721 9.007 14.997 -1.5845 0.3676 -1.6939 41814TIP3 H296342 11.737 9.137 14.921 0.5664 0.1236 -1.7312 41815TIP3 OH296343 10.423 7.669 13.095 -0.9710 -0.5300 -0.2246 41815TIP3 H196344 10.476 7.678 13.174 -1.0305 0.4967 -0.2863 41815TIP3 H296345 10.379 7.584 13.105 -0.3313 -0.7941 0.4384 41816TIP3 OH296346 6.691 9.221 0.923 -0.9609 0.1071 0.4608 41816TIP3 H196347 6.664 9.281 0.853 -0.1217 -0.1410 -0.0942 41816TIP3 H296348 6.615 9.165 0.939 -1.3361 0.5162 0.1238 41817TIP3 OH296349 10.840 5.880 13.620 -0.2726 0.3825 0.1276 41817TIP3 H196350 10.883 5.798 13.596 1.9559 0.7680 2.3604 41817TIP3 H296351 10.875 5.944 13.559 -2.1651 -0.2532 -1.7497 41818TIP3 OH296352 5.590 9.477 10.649 -0.3445 0.3448 0.1522 41818TIP3 H196353 5.574 9.483 10.743 -0.3787 1.3968 0.0962 41818TIP3 H296354 5.540 9.550 10.612 -0.7705 -0.3867 -0.7462 41819TIP3 OH296355 8.735 10.230 15.092 -0.7583 0.5114 -0.6595 41819TIP3 H196356 8.699 10.268 15.172 -1.3541 0.5411 -0.9409 41819TIP3 H296357 8.702 10.286 15.021 -1.9381 -0.7020 -1.1171 41820TIP3 OH296358 0.640 10.969 4.376 0.2922 0.2491 0.2760 41820TIP3 H196359 0.625 10.944 4.285 -0.0933 0.7789 0.1865 41820TIP3 H296360 0.692 10.898 4.413 -0.9227 -0.7559 0.0968 41821TIP3 OH296361 6.738 9.004 14.575 0.5873 -0.4909 0.2959 41821TIP3 H196362 6.664 8.989 14.634 -0.9467 1.6738 -0.9430 41821TIP3 H296363 6.736 9.098 14.557 1.8638 -0.8348 -2.0464 41822TIP3 OH296364 4.372 8.824 11.270 0.4948 -0.0727 0.7312 41822TIP3 H196365 4.441 8.803 11.207 -1.4071 1.2812 -1.9731 41822TIP3 H296366 4.395 8.911 11.303 -0.1026 0.6027 -0.5563 41823TIP3 OH296367 7.716 5.997 2.262 0.2514 0.0029 0.1427 41823TIP3 H196368 7.788 6.021 2.320 -1.0603 3.7370 0.5162 41823TIP3 H296369 7.749 6.015 2.174 -0.4457 3.1512 0.3738 41824TIP3 OH296370 1.711 3.852 4.531 0.2008 0.1205 -0.1334 41824TIP3 H196371 1.637 3.814 4.484 0.4371 -1.2479 0.5346 41824TIP3 H296372 1.779 3.785 4.525 0.8895 0.7522 0.4776 41825TIP3 OH296373 7.747 8.178 0.464 -0.3633 0.2700 0.5745 41825TIP3 H196374 7.788 8.106 0.512 1.2534 0.6110 -0.2397 41825TIP3 H296375 7.681 8.134 0.409 0.5680 -0.6017 0.1196 41826TIP3 OH296376 10.888 9.402 1.625 -0.1118 0.3327 0.2445 41826TIP3 H196377 10.871 9.332 1.688 0.5068 -0.0212 0.0236 41826TIP3 H296378 10.933 9.470 1.676 0.6502 -0.0761 0.1275 41827TIP3 OH296379 2.150 11.814 2.907 0.1618 0.1390 -0.4297 41827TIP3 H196380 2.185 11.902 2.915 1.4839 -0.4994 2.0754 41827TIP3 H296381 2.062 11.819 2.946 0.2771 0.3395 -0.1949 41828TIP3 OH296382 5.650 1.459 11.527 0.1448 0.0678 0.2805 41828TIP3 H196383 5.643 1.364 11.535 -0.9967 -0.0260 -1.3851 41828TIP3 H296384 5.732 1.481 11.572 1.1713 -1.8699 -0.5300 41829TIP3 OH296385 9.382 11.972 3.703 0.8367 0.2120 -0.1331 41829TIP3 H196386 9.383 12.066 3.722 1.6028 0.5259 -1.5647 41829TIP3 H296387 9.441 11.962 3.628 -0.7032 -1.1483 -1.2408 41830TIP3 OH296388 1.698 1.333 14.568 0.4880 -0.2807 -0.1306 41830TIP3 H196389 1.750 1.406 14.602 -0.6245 0.1527 0.7235 41830TIP3 H296390 1.723 1.258 14.622 -0.7079 0.2325 1.2108 41831TIP3 OH296391 6.315 5.579 14.489 0.0559 0.1978 0.4561 41831TIP3 H196392 6.262 5.579 14.568 -1.2028 -1.0112 -0.3423 41831TIP3 H296393 6.253 5.563 14.418 1.0643 1.7466 -0.8595 41832TIP3 OH296394 3.742 0.327 14.058 -0.3193 0.0455 -0.8146 41832TIP3 H196395 3.835 0.342 14.076 -0.0962 0.5311 -2.3273 41832TIP3 H296396 3.697 0.402 14.097 -0.5100 -1.7372 2.9312 41833TIP3 OH296397 10.754 10.159 12.473 0.4175 0.1426 -0.6893 41833TIP3 H196398 10.815 10.095 12.511 -1.3056 -0.5115 1.1648 41833TIP3 H296399 10.708 10.110 12.405 1.3989 0.4321 -1.5951 41834TIP3 OH296400 2.896 4.723 11.787 -0.4600 0.1058 0.6021 41834TIP3 H196401 2.980 4.707 11.744 -1.5037 0.8506 -1.8988 41834TIP3 H296402 2.913 4.800 11.842 0.2045 1.1535 -0.9698 41835TIP3 OH296403 4.841 0.642 11.648 -0.1356 0.4531 -0.3459 41835TIP3 H196404 4.810 0.563 11.693 0.4693 0.5435 0.2480 41835TIP3 H296405 4.884 0.693 11.717 1.9901 -0.0022 -1.2516 41836TIP3 OH296406 8.028 0.936 1.675 -0.4369 0.3514 0.3244 41836TIP3 H196407 8.057 0.959 1.764 1.6483 -1.2449 0.1263 41836TIP3 H296408 8.065 1.005 1.620 2.0136 -0.9011 0.2548 41837TIP3 OH296409 4.350 4.840 13.424 -0.3735 0.1867 0.2725 41837TIP3 H196410 4.443 4.817 13.423 -0.1044 0.8856 -3.3788 41837TIP3 H296411 4.306 4.761 13.456 1.3403 -0.5823 0.8869 41838TIP3 OH296412 4.739 3.791 12.393 0.2336 -0.1198 -0.1373 41838TIP3 H196413 4.718 3.766 12.482 1.5021 -0.6585 0.0245 41838TIP3 H296414 4.749 3.886 12.397 0.3685 -0.1509 0.3080 41839TIP3 OH296415 7.759 6.218 13.523 -0.5806 -0.2092 0.4118 41839TIP3 H196416 7.794 6.270 13.595 -0.1776 0.5219 -0.2922 41839TIP3 H296417 7.750 6.129 13.559 -0.9823 0.2678 1.5369 41840TIP3 OH296418 12.073 8.813 2.452 -0.2913 0.1347 0.0437 41840TIP3 H196419 0.036 8.773 2.453 -0.0699 0.6087 0.0187 41840TIP3 H296420 12.021 8.760 2.513 0.2359 0.3442 0.6847 41841TIP3 OH296421 11.571 11.271 4.608 -0.2493 0.0316 0.3152 41841TIP3 H196422 11.594 11.214 4.681 -1.6341 1.5876 2.0686 41841TIP3 H296423 11.489 11.234 4.574 -0.4837 0.2540 0.6363 41842TIP3 OH296424 1.344 9.199 5.379 0.1268 0.0655 -0.2756 41842TIP3 H196425 1.416 9.169 5.435 -1.0594 1.4044 2.0745 41842TIP3 H296426 1.361 9.292 5.366 -0.3184 0.0435 -1.0937 41843TIP3 OH296427 4.852 9.739 2.113 -0.9281 -0.3470 0.7447 41843TIP3 H196428 4.803 9.819 2.093 0.6690 0.7305 0.9736 41843TIP3 H296429 4.786 9.670 2.110 -2.1825 0.8213 -0.4680 41844TIP3 OH296430 10.937 5.178 11.933 0.1876 0.0366 0.3003 41844TIP3 H196431 10.905 5.129 11.857 -1.9523 -0.1934 1.2613 41844TIP3 H296432 10.903 5.267 11.920 0.0576 0.0702 0.8332 41845TIP3 OH296433 0.051 7.312 2.472 0.0648 -0.0426 -0.5289 41845TIP3 H196434 12.117 7.298 2.547 0.4467 0.1094 -0.2028 41845TIP3 H296435 0.004 7.373 2.416 0.0751 0.3854 -0.0778 41846TIP3 OH296436 1.151 4.521 14.367 -0.4094 -0.0261 0.6066 41846TIP3 H196437 1.172 4.479 14.284 -0.6999 0.9070 0.0411 41846TIP3 H296438 1.123 4.610 14.343 2.6114 1.4077 1.9136 41847TIP3 OH296439 3.067 2.585 12.648 0.5961 0.6949 -0.5337 41847TIP3 H196440 3.122 2.654 12.611 1.4332 1.4358 1.8715 41847TIP3 H296441 3.127 2.533 12.702 -1.0673 2.4203 3.4107 41848TIP3 OH296442 6.049 2.939 4.205 0.3104 0.3138 -0.4749 41848TIP3 H196443 6.105 2.880 4.256 0.1150 -0.4105 -1.0955 41848TIP3 H296444 6.032 2.892 4.124 -2.7828 -0.3343 0.4170 41849TIP3 OH296445 4.315 4.773 3.384 -0.1312 0.1168 -0.4023 41849TIP3 H196446 4.316 4.843 3.318 0.2416 0.1992 -0.3106 41849TIP3 H296447 4.304 4.693 3.333 2.6585 -0.0861 -0.8419 41850TIP3 OH296448 11.807 0.191 4.724 -0.0432 -0.2778 -0.6092 41850TIP3 H196449 11.753 0.265 4.752 -1.6967 -0.6782 -2.5394 41850TIP3 H296450 11.809 0.133 4.801 0.3686 1.2236 0.5597 41851TIP3 OH296451 9.812 5.991 12.391 -0.0567 -0.2748 -0.3884 41851TIP3 H196452 9.756 6.027 12.459 2.0835 0.6108 1.0016 41851TIP3 H296453 9.848 5.911 12.428 1.0180 0.1396 -0.4893 41852TIP3 OH296454 3.964 6.170 14.375 0.8294 0.1071 0.1362 41852TIP3 H196455 3.953 6.182 14.281 2.9409 0.0731 -0.1586 41852TIP3 H296456 3.902 6.099 14.398 0.5314 -0.1094 -1.2673 41853TIP3 OH296457 7.985 1.191 3.388 0.1771 0.0265 -0.1140 41853TIP3 H196458 7.990 1.107 3.432 -1.0779 -0.3588 -0.6741 41853TIP3 H296459 7.909 1.184 3.330 -0.5506 1.8791 0.5414 41854TIP3 OH296460 4.661 3.770 5.059 -0.3830 -0.3577 1.0329 41854TIP3 H196461 4.627 3.729 4.980 -0.1111 -0.5403 1.0118 41854TIP3 H296462 4.745 3.808 5.033 -0.6334 0.2166 1.0501 41855TIP3 OH296463 7.869 9.557 0.652 0.0425 0.1884 -0.5779 41855TIP3 H196464 7.962 9.578 0.640 -0.5284 3.6381 -0.1991 41855TIP3 H296465 7.826 9.593 0.575 -1.0915 -0.3823 -0.2369 41856TIP3 OH296466 9.005 10.065 12.913 0.3537 0.0816 0.1268 41856TIP3 H196467 8.986 9.978 12.946 3.8440 -1.1816 -0.7946 41856TIP3 H296468 8.993 10.058 12.818 -0.4089 0.9707 0.1400 41857TIP3 OH296469 0.215 8.030 3.364 -0.5152 0.0330 0.3715 41857TIP3 H196470 0.212 8.005 3.457 -2.1786 0.1339 0.3672 41857TIP3 H296471 0.124 8.045 3.340 -0.0745 0.3677 -1.2002 41858TIP3 OH296472 2.901 0.911 1.057 0.2016 0.1678 0.0214 41858TIP3 H196473 2.890 0.886 1.149 -0.4849 -2.6907 -0.7370 41858TIP3 H296474 2.837 0.859 1.010 0.5442 1.5505 -2.1207 41859TIP3 OH296475 9.539 7.816 1.976 0.1794 -0.0339 0.2694 41859TIP3 H196476 9.577 7.896 2.013 0.2905 -0.8115 1.9701 41859TIP3 H296477 9.448 7.816 2.007 -0.7978 1.0007 -2.4101 41860TIP3 OH296478 3.976 9.723 10.138 -0.0983 0.8327 -0.3720 41860TIP3 H196479 3.881 9.732 10.137 -0.0693 1.1498 -0.4858 41860TIP3 H296480 3.992 9.635 10.105 -0.3197 1.1466 -1.3565 41861TIP3 OH296481 11.028 4.288 1.780 -0.0063 -0.1378 0.3678 41861TIP3 H196482 11.052 4.279 1.688 0.6569 1.1663 0.3799 41861TIP3 H296483 10.940 4.252 1.786 0.4410 -1.4276 -0.5027 41862TIP3 OH296484 0.279 1.405 12.631 0.4041 0.0967 0.1476 41862TIP3 H196485 0.371 1.405 12.604 0.3294 0.9191 -0.1486 41862TIP3 H296486 0.236 1.344 12.571 0.7570 -0.3149 0.3061 41863TIP3 OH296487 2.785 10.468 2.962 -0.0249 -0.2125 0.0056 41863TIP3 H196488 2.825 10.382 2.948 0.9177 0.3640 -1.0760 41863TIP3 H296489 2.692 10.450 2.968 0.2642 -1.4698 1.3621 41864TIP3 OH296490 3.576 6.542 0.781 -0.3729 0.5630 0.1204 41864TIP3 H196491 3.633 6.478 0.822 -1.1763 0.9898 2.0185 41864TIP3 H296492 3.627 6.623 0.781 -0.1054 0.4033 -0.4371 41865TIP3 OH296493 8.558 6.382 11.508 0.2832 -0.6630 0.3996 41865TIP3 H196494 8.571 6.406 11.599 -2.3259 0.0842 0.6430 41865TIP3 H296495 8.512 6.299 11.511 -1.4574 0.2376 -0.1391 41866TIP3 OH296496 6.411 4.102 0.510 -0.1324 0.0780 0.1042 41866TIP3 H196497 6.419 4.188 0.469 1.5935 0.8583 1.8956 41866TIP3 H296498 6.484 4.051 0.474 -0.6568 -0.3768 -0.3303 41867TIP3 OH296499 11.968 11.677 1.759 0.6792 0.3360 0.4554 41867TIP3 H196500 12.048 11.641 1.797 0.6228 0.1725 0.4188 41867TIP3 H296501 11.997 11.759 1.718 0.9291 0.0264 -0.0039 41868TIP3 OH296502 6.350 9.262 2.156 -0.1952 0.3719 -0.5703 41868TIP3 H196503 6.268 9.262 2.206 -0.6306 1.5154 -1.2570 41868TIP3 H296504 6.322 9.249 2.065 0.4203 0.3139 -0.7503 41869TIP3 OH296505 5.473 2.860 13.535 0.2389 -0.4492 -0.9028 41869TIP3 H196506 5.545 2.846 13.597 0.1657 -0.9541 -0.9274 41869TIP3 H296507 5.426 2.777 13.533 -0.7721 0.0909 -0.3567 41870TIP3 OH296508 1.085 1.506 13.343 0.0795 -0.2229 0.7892 41870TIP3 H196509 1.048 1.568 13.406 0.1788 1.0248 -0.3364 41870TIP3 H296510 1.025 1.510 13.268 -0.0849 -1.7470 0.8094 41871TIP3 OH296511 0.756 4.040 3.546 -0.0155 -0.4670 0.5103 41871TIP3 H196512 0.668 4.009 3.568 0.0145 -1.2435 -0.3892 41871TIP3 H296513 0.779 3.992 3.466 1.0462 0.0594 0.4820 41872TIP3 OH296514 4.068 4.241 0.421 -0.1883 0.3993 -0.6505 41872TIP3 H196515 4.086 4.312 0.482 1.6114 -0.4822 -0.0689 41872TIP3 H296516 4.047 4.166 0.477 0.7092 -0.2160 -1.1036 41873TIP3 OH296517 0.506 0.884 0.029 0.6724 -0.6167 -0.2395 41873TIP3 H196518 0.542 0.965 0.065 -0.1815 0.1582 -1.1061 41873TIP3 H296519 0.426 0.869 0.079 0.5613 -0.6559 -0.4320 41874TIP3 OH296520 6.286 0.016 0.978 0.3675 0.1230 -0.2435 41874TIP3 H196521 6.297 12.045 0.983 -0.2507 0.0726 0.1096 41874TIP3 H296522 6.360 0.051 1.028 0.8807 -0.1521 -0.7825 41875TIP3 OH296523 7.802 4.464 12.695 0.0006 -0.5924 -0.5404 41875TIP3 H196524 7.855 4.533 12.657 -1.0448 0.7955 0.4033 41875TIP3 H296525 7.827 4.385 12.648 0.3765 0.6311 -2.5067 41876TIP3 OH296526 5.943 0.877 3.895 0.2428 0.1308 0.2678 41876TIP3 H196527 6.007 0.940 3.862 -0.2983 1.0618 0.9880 41876TIP3 H296528 5.980 0.846 3.977 -0.3506 0.8943 0.8380 41877TIP3 OH296529 1.027 0.777 2.617 0.5097 -0.4474 -0.2061 41877TIP3 H196530 0.954 0.722 2.588 1.1600 -0.9503 -0.9297 41877TIP3 H296531 0.985 0.854 2.654 -0.3996 -0.8141 -0.4389 41878TIP3 OH296532 6.245 0.350 10.448 -0.7424 -0.0201 0.2829 41878TIP3 H196533 6.152 0.348 10.472 -1.0442 0.3064 -0.8034 41878TIP3 H296534 6.283 0.275 10.494 -1.1633 0.8548 2.1701 41879TIP3 OH296535 8.639 2.022 10.195 -0.1227 0.2241 -0.6212 41879TIP3 H196536 8.670 2.097 10.145 0.0159 0.3376 -0.3674 41879TIP3 H296537 8.697 2.018 10.272 -0.6273 0.3283 -0.2288 41880TIP3 OH296538 2.878 2.358 11.875 -0.6977 0.1632 -0.1203 41880TIP3 H196539 2.907 2.439 11.832 -0.1487 0.7980 1.3947 41880TIP3 H296540 2.785 2.352 11.852 -0.5115 0.6715 -1.0851 41881TIP3 OH296541 2.115 10.333 12.388 -0.0824 0.3754 -0.2643 41881TIP3 H196542 2.099 10.278 12.311 -1.1757 2.0078 -1.2671 41881TIP3 H296543 2.028 10.361 12.416 0.3388 0.2564 1.2659 41882TIP3 OH296544 1.126 6.611 1.742 0.1775 0.0227 0.3290 41882TIP3 H196545 1.099 6.599 1.832 -0.4640 0.0963 0.1474 41882TIP3 H296546 1.222 6.601 1.744 0.2049 0.3954 1.0670 41883TIP3 OH296547 11.126 11.662 15.244 -0.5374 0.0138 0.8054 41883TIP3 H196548 11.193 11.678 15.177 0.0283 -0.3668 1.2687 41883TIP3 H296549 11.043 11.664 15.197 -0.2293 0.8765 0.2834 41884TIP3 OH296550 0.327 11.690 14.405 0.4654 0.0465 0.0502 41884TIP3 H196551 0.415 11.728 14.405 0.3414 0.4560 -2.2057 41884TIP3 H296552 0.336 11.609 14.356 -0.3225 -0.2097 0.3117 41885TIP3 OH296553 4.519 1.491 2.712 0.4040 0.0126 -0.4303 41885TIP3 H196554 4.468 1.570 2.730 1.0811 0.5886 -1.0192 41885TIP3 H296555 4.605 1.523 2.686 0.4961 -0.8964 -1.2972 41886TIP3 OH296556 4.507 5.388 9.915 -0.1314 -0.0522 -0.0748 41886TIP3 H196557 4.589 5.356 9.877 -0.5302 1.5130 -2.4844 41886TIP3 H296558 4.506 5.481 9.892 -0.7084 0.9356 3.4660 41887TIP3 OH296559 4.527 8.270 13.654 0.5774 -0.3615 -0.6790 41887TIP3 H196560 4.500 8.257 13.745 0.9881 -0.7154 -0.6096 41887TIP3 H296561 4.539 8.182 13.620 -0.7446 -0.2764 -1.4359 41888TIP3 OH296562 8.968 9.291 12.459 0.1292 0.1501 0.4136 41888TIP3 H196563 9.005 9.240 12.531 0.7681 -0.5405 -0.3828 41888TIP3 H296564 8.889 9.330 12.496 -0.9966 -2.2762 0.8188 41889TIP3 OH296565 8.393 3.983 13.781 -0.2116 0.2463 -0.0390 41889TIP3 H196566 8.425 4.044 13.847 1.9020 -0.1374 -0.6224 41889TIP3 H296567 8.299 3.997 13.778 -0.2763 0.7854 2.5252 41890TIP3 OH296568 9.038 0.562 12.160 0.3940 -0.5531 -0.2997 41890TIP3 H196569 9.074 0.492 12.214 0.5236 -0.2108 0.0667 41890TIP3 H296570 9.097 0.636 12.175 0.2410 -0.3553 -0.6582 41891TIP3 OH296571 0.594 6.641 3.722 -0.0262 0.5205 -0.3371 41891TIP3 H196572 0.675 6.639 3.670 -0.2523 0.0559 -0.6725 41891TIP3 H296573 0.538 6.575 3.682 -0.2343 0.2068 0.4623 41892TIP3 OH296574 11.902 8.268 11.203 0.0064 0.6028 0.3780 41892TIP3 H196575 11.941 8.321 11.134 1.6607 -1.8496 -0.7422 41892TIP3 H296576 11.974 8.211 11.232 -1.5773 -0.8631 1.6009 41893TIP3 OH296577 6.594 5.763 13.327 0.4172 -0.1942 0.4276 41893TIP3 H196578 6.639 5.695 13.277 0.1383 -0.3826 0.4349 41893TIP3 H296579 6.634 5.760 13.414 1.8494 1.0217 -0.1389 41894TIP3 OH296580 5.488 10.897 14.387 -0.1555 -0.3729 -0.4170 41894TIP3 H196581 5.401 10.922 14.417 -1.0786 -2.2326 -1.3820 41894TIP3 H296582 5.523 10.841 14.457 -0.8996 -1.8698 -1.1917 41895TIP3 OH296583 11.866 9.933 12.699 -0.0685 -0.3575 -0.3916 41895TIP3 H196584 11.873 9.853 12.751 2.4397 0.7095 1.1055 41895TIP3 H296585 11.810 9.990 12.751 -1.3934 -0.8668 -1.1925 41896TIP3 OH296586 2.669 2.528 13.103 -0.2671 0.1662 0.4750 41896TIP3 H196587 2.643 2.591 13.171 -0.4238 -1.7883 2.3227 41896TIP3 H296588 2.587 2.491 13.072 -0.1092 -0.4032 0.7142 41897TIP3 OH296589 3.568 1.247 14.516 -0.4777 0.6942 -0.4955 41897TIP3 H196590 3.525 1.226 14.598 1.9206 0.1353 0.7137 41897TIP3 H296591 3.543 1.338 14.498 -0.1006 1.2378 1.5128 41898TIP3 OH296592 10.613 0.382 14.099 0.3207 0.0878 -0.3699 41898TIP3 H196593 10.540 0.387 14.036 -0.2240 -0.0795 0.2389 41898TIP3 H296594 10.638 0.289 14.098 0.2008 0.0545 -0.2109 41899TIP3 OH296595 4.117 9.137 1.284 0.4138 -0.0196 0.4555 41899TIP3 H196596 4.176 9.170 1.352 2.3815 0.5219 -1.4195 41899TIP3 H296597 4.117 9.206 1.217 -0.8827 -0.8640 -0.4506 41900TIP3 OH296598 10.583 6.800 0.114 -0.3351 -0.3933 -0.2775 41900TIP3 H196599 10.598 6.723 0.059 -0.1664 -0.5237 -0.0466 41900TIP3 H296600 10.652 6.862 0.087 -0.5767 -0.2535 -0.5847 41901TIP3 OH296601 1.220 7.675 5.337 -0.3967 -0.1424 0.3834 41901TIP3 H196602 1.262 7.722 5.265 -0.6600 -0.1561 0.2211 41901TIP3 H296603 1.237 7.583 5.319 -0.5618 -0.1520 0.2771 41902TIP3 OH296604 9.564 11.438 1.194 -0.2476 0.2720 0.2730 41902TIP3 H196605 9.515 11.368 1.152 -1.3935 0.1114 1.7806 41902TIP3 H296606 9.619 11.474 1.125 -0.2216 -1.5739 -0.7210 41903TIP3 OH296607 4.378 2.409 13.543 0.3842 0.5141 -0.0508 41903TIP3 H196608 4.300 2.361 13.518 0.9163 0.1403 -1.0587 41903TIP3 H296609 4.345 2.493 13.576 -0.5362 -0.4539 1.5782 41904TIP3 OH296610 2.237 10.014 1.246 0.0616 0.7541 -0.1332 41904TIP3 H196611 2.188 9.978 1.172 -0.3958 -0.7691 0.8469 41904TIP3 H296612 2.181 9.997 1.322 1.0904 1.0698 0.7184 41905TIP3 OH296613 2.451 5.702 15.457 0.2346 0.3601 0.3178 41905TIP3 H196614 2.434 5.630 15.396 1.6564 -1.0265 1.4652 41905TIP3 H296615 2.368 5.718 0.040 0.1300 -1.2974 0.7592 41906TIP3 OH296616 4.016 11.182 0.423 -0.2554 -0.3325 0.0338 41906TIP3 H196617 3.959 11.242 0.470 -2.3131 -1.4784 -0.8791 41906TIP3 H296618 3.998 11.200 0.330 0.8420 -0.7533 -0.2775 41907TIP3 OH296619 6.716 5.545 12.642 0.6460 0.2073 0.1345 41907TIP3 H196620 6.747 5.633 12.662 0.0354 0.5931 -0.5824 41907TIP3 H296621 6.693 5.548 12.549 -1.3012 -0.1252 0.5632 41908TIP3 OH296622 10.260 8.824 14.028 0.0058 -0.0918 -0.0694 41908TIP3 H196623 10.287 8.865 14.110 1.2921 2.4500 -1.6153 41908TIP3 H296624 10.191 8.882 13.994 2.2640 1.3838 -2.6064 41909TIP3 OH296625 6.018 1.238 10.124 0.0043 -0.1390 -0.1372 41909TIP3 H196626 6.066 1.321 10.122 2.7085 -1.6155 -0.1549 41909TIP3 H296627 6.054 1.191 10.199 -1.3119 -1.4074 -0.2631 41910TIP3 OH296628 9.233 8.588 5.124 -0.3562 0.1454 0.2292 41910TIP3 H196629 9.172 8.586 5.050 0.5402 -2.5223 -0.5221 41910TIP3 H296630 9.317 8.614 5.085 -0.1400 -0.1021 0.5251 41911TIP3 OH296631 1.407 3.023 11.701 -0.3024 -0.0061 -0.2480 41911TIP3 H196632 1.490 2.976 11.706 -1.1018 -1.3894 1.0051 41911TIP3 H296633 1.420 3.100 11.756 -0.3090 -1.0494 1.3006 41912TIP3 OH296634 6.432 11.699 15.196 -0.2343 -0.1909 -0.0981 41912TIP3 H196635 6.359 11.647 15.230 0.0476 -0.3475 0.2860 41912TIP3 H296636 6.410 11.789 15.219 -0.3102 -0.2372 0.0108 41913TIP3 OH296637 1.779 1.980 1.616 -0.2120 0.2662 -0.1183 41913TIP3 H196638 1.817 1.972 1.703 -0.2577 2.8825 0.2201 41913TIP3 H296639 1.732 1.898 1.603 -0.6916 0.0081 2.5822 41914TIP3 OH296640 10.556 8.196 12.888 -0.4566 -0.1189 -0.3079 41914TIP3 H196641 10.531 8.104 12.892 -0.4324 -0.1010 0.3213 41914TIP3 H296642 10.607 8.211 12.967 -0.3093 0.3939 -0.4910 41915TIP3 OH296643 1.183 7.103 3.552 0.1416 -0.6335 -0.6108 41915TIP3 H196644 1.119 7.080 3.619 0.1997 -0.0988 -0.3739 41915TIP3 H296645 1.187 7.198 3.554 0.6945 -0.6502 -0.8623 41916TIP3 OH296646 6.193 1.627 4.232 -0.4080 0.2933 -0.0003 41916TIP3 H196647 6.169 1.587 4.315 -2.1545 1.1115 -0.0898 41916TIP3 H296648 6.122 1.603 4.172 0.1580 0.8213 -0.9094 41917TIP3 OH296649 8.668 11.702 2.204 0.2689 -0.0477 0.2463 41917TIP3 H196650 8.616 11.778 2.229 -0.7751 -0.2824 -1.1347 41917TIP3 H296651 8.748 11.710 2.257 0.1044 1.8927 0.2941 41918TIP3 OH296652 4.482 9.170 2.154 -0.2864 0.1837 0.2123 41918TIP3 H196653 4.409 9.123 2.113 1.0751 -0.1861 -1.9146 41918TIP3 H296654 4.558 9.114 2.138 0.8522 1.6310 0.3724 41919TIP3 OH296655 5.742 4.273 2.817 -0.1891 0.0305 -0.2609 41919TIP3 H196656 5.778 4.360 2.836 0.9062 -0.6575 1.0039 41919TIP3 H296657 5.650 4.289 2.795 -0.0155 1.4973 -0.0228 41920TIP3 OH296658 11.985 4.639 3.552 0.1147 0.0973 -0.0585 41920TIP3 H196659 11.937 4.701 3.497 0.3880 1.1619 0.8605 41920TIP3 H296660 12.057 4.608 3.496 1.3433 2.3705 0.1477 41921TIP3 OH296661 2.380 4.675 12.490 -0.0897 -0.1694 -0.1389 41921TIP3 H196662 2.289 4.645 12.487 -0.1059 -0.5588 2.1874 41921TIP3 H296663 2.426 4.609 12.542 0.5887 2.0627 2.3378 41922TIP3 OH296664 2.409 8.483 1.349 -0.2392 -0.0648 0.1810 41922TIP3 H196665 2.335 8.422 1.359 0.0023 -0.4264 -0.1828 41922TIP3 H296666 2.470 8.436 1.292 -0.5213 0.9451 -0.9995 41923TIP3 OH296667 11.219 10.529 15.079 -0.1374 -0.0750 -0.1378 41923TIP3 H196668 11.170 10.607 15.056 0.6495 -0.1468 -2.2356 41923TIP3 H296669 11.193 10.463 15.014 0.1450 -1.1773 0.8252 41924TIP3 OH296670 0.716 3.804 14.340 -0.0235 -0.5637 -0.0063 41924TIP3 H196671 0.730 3.879 14.283 -0.9025 -0.6362 -0.3415 41924TIP3 H296672 0.732 3.728 14.284 1.5911 -0.6414 0.5271 41925TIP3 OH296673 10.535 9.104 2.692 -0.8381 -0.6820 0.8052 41925TIP3 H196674 10.617 9.142 2.660 -0.8819 -1.9248 -0.9159 41925TIP3 H296675 10.562 9.024 2.736 -1.0293 -0.4085 1.4285 41926TIP3 OH296676 5.987 0.448 13.477 0.1040 0.3671 0.1309 41926TIP3 H196677 6.022 0.514 13.416 0.7307 -1.2649 -1.3593 41926TIP3 H296678 5.945 0.383 13.420 -1.0311 -0.2439 1.5985 41927TIP3 OH296679 11.767 1.496 14.506 0.3256 0.1579 -0.1165 41927TIP3 H196680 11.675 1.514 14.524 0.4550 0.2811 0.4629 41927TIP3 H296681 11.811 1.580 14.523 1.0162 -0.7211 3.1140 41928TIP3 OH296682 1.520 4.540 11.140 0.3385 -0.2028 0.2577 41928TIP3 H196683 1.466 4.552 11.062 0.3183 2.7734 0.6229 41928TIP3 H296684 1.462 4.563 11.213 0.7120 -1.7839 1.0858 41929TIP3 OH296685 3.168 5.047 12.149 -0.1405 -0.2895 0.3978 41929TIP3 H196686 3.234 5.100 12.105 -0.0764 -0.8407 -0.1831 41929TIP3 H296687 3.169 4.963 12.103 -2.5897 0.3085 -0.9406 41930TIP3 OH296688 8.500 9.150 3.041 0.0568 -0.5422 -0.4774 41930TIP3 H196689 8.483 9.226 2.985 0.1877 -0.0603 0.1322 41930TIP3 H296690 8.422 9.143 3.096 0.3483 -0.4074 -0.0386 41931TIP3 OH296691 10.683 5.562 1.908 0.1015 0.0617 -0.2163 41931TIP3 H196692 10.610 5.617 1.938 0.1492 -0.6481 1.2811 41931TIP3 H296693 10.644 5.502 1.845 -0.5036 0.0130 0.2045 41932TIP3 OH296694 0.381 5.253 0.298 0.1117 0.3539 -0.0656 41932TIP3 H196695 0.389 5.253 0.394 0.4554 -0.9914 -0.0854 41932TIP3 H296696 0.469 5.237 0.266 0.0495 1.0733 -0.6349 41933TIP3 OH296697 9.591 3.047 2.770 -0.0328 -0.1251 -0.0193 41933TIP3 H196698 9.517 3.099 2.801 0.4880 -0.6862 2.3770 41933TIP3 H296699 9.660 3.112 2.753 0.0762 0.1390 1.3274 41934TIP3 OH296700 1.978 2.756 2.333 -0.1848 0.3305 0.2534 41934TIP3 H196701 1.977 2.669 2.374 0.2980 -0.2392 -0.9070 41934TIP3 H296702 1.909 2.752 2.267 -0.6712 1.0961 0.7026 41935TIP3 OH296703 3.173 6.256 1.361 0.1476 -0.4245 0.1517 41935TIP3 H196704 3.150 6.341 1.399 -1.7110 -0.4300 -0.8718 41935TIP3 H296705 3.225 6.278 1.284 -2.1130 -0.0280 -1.3613 41936TIP3 OH296706 2.308 10.922 6.394 0.7212 -1.0618 0.0415 41936TIP3 H196707 2.269 10.960 6.315 2.0538 -2.3604 -1.2965 41936TIP3 H296708 2.386 10.975 6.410 1.1001 -1.5447 -0.2148 41937TIP3 OH296709 2.002 10.418 4.175 -0.4245 0.2027 0.1433 41937TIP3 H196710 1.921 10.449 4.136 0.8857 0.4582 -2.6857 41937TIP3 H296711 2.070 10.475 4.138 1.4862 -2.6388 -1.0946 41938TIP3 OH296712 3.079 7.650 5.478 0.7404 0.0535 0.0979 41938TIP3 H196713 2.985 7.644 5.459 1.2272 0.2845 -2.8145 41938TIP3 H296714 3.090 7.599 5.558 -1.7791 -0.4464 0.2231 41939TIP3 OH296715 1.697 10.377 13.571 0.2333 0.2137 0.2005 41939TIP3 H196716 1.703 10.472 13.560 -2.1121 0.3539 -0.2593 41939TIP3 H296717 1.778 10.343 13.533 0.4013 1.9286 -1.0536 41940TIP3 OH296718 6.079 3.245 3.250 0.5704 0.2142 0.2695 41940TIP3 H196719 6.096 3.306 3.179 -1.7743 1.3304 0.5941 41940TIP3 H296720 6.155 3.254 3.308 1.3831 1.0306 -0.8845 41941TIP3 OH296721 8.301 9.069 14.268 -0.0356 -0.0278 0.0436 41941TIP3 H196722 8.369 9.115 14.219 0.6282 -1.9643 -0.9783 41941TIP3 H296723 8.348 9.027 14.340 -0.2808 -0.7162 -0.1917 41942TIP3 OH296724 5.226 6.144 13.879 -0.2463 -0.4266 0.5003 41942TIP3 H196725 5.226 6.175 13.970 0.7951 -0.4526 0.5106 41942TIP3 H296726 5.268 6.213 13.829 -0.8824 -0.3791 0.0085 41943TIP3 OH296727 8.405 10.092 14.315 0.6744 0.5458 -0.4024 41943TIP3 H196728 8.354 10.085 14.234 0.9504 -0.8049 -0.4698 41943TIP3 H296729 8.460 10.014 14.316 -0.8009 -0.5951 2.1161 41944TIP3 OH296730 8.287 1.914 1.210 -0.4401 0.7504 -0.2717 41944TIP3 H196731 8.196 1.885 1.208 -1.3797 3.3930 -2.7359 41944TIP3 H296732 8.336 1.840 1.173 -1.6788 -0.4053 0.2999 41945TIP3 OH296733 4.171 9.271 12.489 -0.0721 -0.7107 -0.1640 41945TIP3 H196734 4.121 9.197 12.522 0.7450 -1.7817 -1.2330 41945TIP3 H296735 4.170 9.261 12.394 0.4272 0.4017 -0.3053 41946TIP3 OH296736 1.611 1.878 3.823 0.0972 0.4639 -0.4664 41946TIP3 H196737 1.526 1.924 3.824 0.2121 0.8180 -2.4472 41946TIP3 H296738 1.588 1.786 3.811 -0.0320 0.5958 -1.3264 41947TIP3 OH296739 9.989 10.349 13.443 -0.5646 0.0451 -0.3034 41947TIP3 H196740 9.980 10.279 13.379 -2.3442 -0.5616 0.5295 41947TIP3 H296741 9.977 10.430 13.393 -0.1857 -0.3227 -1.0029 41948TIP3 OH296742 5.280 2.865 3.770 0.0829 0.2033 -0.0615 41948TIP3 H196743 5.190 2.841 3.749 0.1121 -0.1412 0.1996 41948TIP3 H296744 5.280 2.961 3.769 -0.0717 0.1967 -0.9389 41949TIP3 OH296745 0.298 4.262 12.292 0.2646 -0.4951 0.1323 41949TIP3 H196746 0.298 4.336 12.353 1.4693 0.7981 -1.3381 41949TIP3 H296747 0.239 4.198 12.331 -1.4869 1.5870 1.0854 41950TIP3 OH296748 4.977 11.537 2.485 0.2996 0.2436 -0.5387 41950TIP3 H196749 5.040 11.537 2.557 -0.1236 0.4415 -0.1689 41950TIP3 H296750 5.032 11.543 2.406 0.7299 0.7259 -0.2116 41951TIP3 OH296751 6.729 10.401 0.843 -0.2207 0.3025 0.3071 41951TIP3 H196752 6.635 10.393 0.827 0.0537 -0.2630 -1.2954 41951TIP3 H296753 6.743 10.358 0.927 -1.3119 -0.0921 0.3081 41952TIP3 OH296754 10.214 3.638 2.525 -0.2315 0.0254 -0.2298 41952TIP3 H196755 10.266 3.610 2.449 -0.5263 -1.5231 0.0916 41952TIP3 H296756 10.143 3.574 2.529 0.2818 -0.4761 1.8741 41953TIP3 OH296757 10.203 10.158 4.712 -0.2869 -0.1584 0.7423 41953TIP3 H196758 10.121 10.110 4.718 -0.4577 -0.0762 -0.7119 41953TIP3 H296759 10.270 10.091 4.725 -0.5597 -0.3109 1.4178 41954TIP3 OH296760 2.940 4.183 14.027 0.2639 -0.5459 0.9297 41954TIP3 H196761 2.886 4.121 14.075 -0.7572 -0.4439 -0.0454 41954TIP3 H296762 2.914 4.269 14.062 -0.3033 -0.4887 0.3854 41955TIP3 OH296763 10.318 4.863 12.332 -0.0113 0.1923 0.4329 41955TIP3 H196764 10.296 4.780 12.291 -0.5194 1.7548 -2.7457 41955TIP3 H296765 10.260 4.868 12.408 -1.9537 -1.1452 -0.8676 41956TIP3 OH296766 6.114 1.034 4.136 0.2841 -0.4678 -0.2930 41956TIP3 H196767 6.135 0.941 4.129 -1.9450 -0.9373 -1.6617 41956TIP3 H296768 6.128 1.069 4.048 -0.8367 0.0238 -0.2916 41957TIP3 OH296769 4.441 2.538 4.654 0.4281 -0.2770 0.2957 41957TIP3 H196770 4.440 2.556 4.748 1.7422 1.2746 0.0598 41957TIP3 H296771 4.534 2.524 4.633 0.1037 -1.0431 -0.6985 41958TIP3 OH296772 12.076 3.711 4.306 0.0298 -0.4889 0.6582 41958TIP3 H196773 12.015 3.777 4.272 1.2440 1.6600 2.3516 41958TIP3 H296774 12.033 3.677 4.385 0.4752 0.2121 1.2231 41959TIP3 OH296775 2.056 1.020 14.130 0.2129 -0.1374 -0.4286 41959TIP3 H196776 2.076 0.927 14.130 0.3429 -0.1261 0.8027 41959TIP3 H296777 2.008 1.034 14.048 0.4705 -1.2155 -0.7814 41960TIP3 OH296778 5.860 0.197 0.713 -0.9586 -0.1744 -0.2065 41960TIP3 H196779 5.765 0.191 0.703 -0.9486 1.2293 -1.5709 41960TIP3 H296780 5.887 0.257 0.644 0.7348 0.7115 1.1411 41961TIP3 OH296781 3.956 5.953 0.942 -0.1674 -0.4450 -0.6665 41961TIP3 H196782 3.940 6.048 0.946 -2.0865 -0.7507 0.0172 41961TIP3 H296783 4.051 5.945 0.950 -0.0082 1.4013 -0.0453 41962TIP3 OH296784 0.712 1.921 12.138 0.2126 -0.1853 -0.1138 41962TIP3 H196785 0.686 1.881 12.055 0.0468 -1.5482 0.5560 41962TIP3 H296786 0.651 1.883 12.202 0.1643 1.0452 0.5976 41963TIP3 OH296787 11.186 6.916 14.780 -0.0279 -0.0287 -0.0462 41963TIP3 H196788 11.264 6.969 14.793 -0.6175 0.6193 1.1099 41963TIP3 H296789 11.212 6.828 14.807 0.2136 0.2637 0.7146 41964TIP3 OH296790 10.064 2.756 12.146 -0.0857 0.1089 0.1748 41964TIP3 H196791 9.981 2.730 12.105 -0.2753 1.2670 -0.2310 41964TIP3 H296792 10.051 2.849 12.168 -0.8627 -0.8364 4.9470 41965TIP3 OH296793 11.495 1.094 3.022 0.5802 -0.1711 -0.0445 41965TIP3 H196794 11.473 1.187 3.032 -0.7985 -0.5290 0.4802 41965TIP3 H296795 11.548 1.074 3.100 -0.9364 -0.3159 0.9890 41966TIP3 OH296796 2.260 1.234 12.794 0.4447 -0.2966 0.8056 41966TIP3 H196797 2.170 1.217 12.767 1.1240 -1.9407 -0.6315 41966TIP3 H296798 2.253 1.269 12.882 -1.8794 4.0362 -0.7746 41967TIP3 OH296799 1.330 1.270 0.304 0.0311 -0.5538 -0.8255 41967TIP3 H196800 1.373 1.353 0.326 1.5961 -1.0934 -1.6553 41967TIP3 H296801 1.237 1.289 0.311 0.3633 0.9550 0.1134 41968TIP3 OH296802 7.882 2.361 14.113 0.0044 -0.1856 0.0916 41968TIP3 H196803 7.914 2.355 14.203 -1.5984 2.3443 0.9467 41968TIP3 H296804 7.792 2.330 14.118 -0.8918 2.1978 -0.0348 41969TIP3 OH296805 7.074 3.642 13.333 0.4260 0.4746 -0.4573 41969TIP3 H196806 7.032 3.579 13.275 1.5525 -0.5736 -0.1699 41969TIP3 H296807 7.018 3.644 13.411 -1.3587 2.2417 -1.6670 41970TIP3 OH296808 7.877 9.348 1.282 -0.1774 0.3437 0.7914 41970TIP3 H196809 7.968 9.326 1.303 -0.3389 -1.3538 -0.1365 41970TIP3 H296810 7.865 9.314 1.194 -2.0457 -0.4227 1.3149 41971TIP3 OH296811 3.266 3.340 1.437 0.3767 -0.7838 -0.4370 41971TIP3 H196812 3.229 3.269 1.385 -2.3938 0.1308 0.1288 41971TIP3 H296813 3.279 3.412 1.375 1.6924 -1.2413 -0.7158 41972TIP3 OH296814 1.043 9.452 4.913 0.5667 -0.6959 0.4614 41972TIP3 H196815 1.031 9.357 4.919 0.2059 -0.7088 -0.3098 41972TIP3 H296816 1.074 9.467 4.824 0.5727 -0.0829 0.5607 41973TIP3 OH296817 4.518 7.758 4.214 0.1491 -0.2034 0.1575 41973TIP3 H196818 4.550 7.674 4.180 -1.9478 -1.5757 1.3222 41973TIP3 H296819 4.588 7.789 4.271 1.6768 -0.2568 -1.5899 41974TIP3 OH296820 2.450 5.206 12.457 0.6395 -0.2563 -0.1091 41974TIP3 H196821 2.522 5.156 12.494 -0.3355 -1.9710 -0.4129 41974TIP3 H296822 2.472 5.297 12.475 1.3679 -0.8791 2.5496 41975TIP3 OH296823 1.846 6.671 10.968 0.5668 -0.2144 -0.1600 41975TIP3 H196824 1.886 6.746 11.012 0.8983 -0.6386 0.2799 41975TIP3 H296825 1.753 6.679 10.986 0.9096 -2.1038 3.5092 41976TIP3 OH296826 10.905 0.876 13.659 0.3776 -0.1516 -0.2244 41976TIP3 H196827 10.853 0.956 13.660 2.9393 1.6280 0.4559 41976TIP3 H296828 10.924 0.858 13.751 0.6237 -0.9964 -0.4283 41977TIP3 OH296829 8.339 8.137 14.816 -0.3420 0.4737 0.2786 41977TIP3 H196830 8.345 8.224 14.774 -0.5881 -0.0714 -0.9391 41977TIP3 H296831 8.263 8.096 14.773 -1.4070 0.3471 2.1818 41978TIP3 OH296832 7.312 1.326 1.639 -0.2301 0.2503 1.2530 41978TIP3 H196833 7.270 1.394 1.692 1.5580 0.9444 1.8862 41978TIP3 H296834 7.344 1.373 1.562 -1.0734 -0.3634 0.5237 41979TIP3 OH296835 7.349 9.632 3.560 0.5636 -0.4384 0.1551 41979TIP3 H196836 7.354 9.673 3.473 1.1143 1.0379 0.8350 41979TIP3 H296837 7.259 9.601 3.567 1.1077 -2.7396 -1.8412 41980TIP3 OH296838 4.999 6.481 0.796 0.7830 -0.2742 -0.4106 41980TIP3 H196839 4.938 6.408 0.797 0.9160 -0.3877 0.2631 41980TIP3 H296840 5.037 6.481 0.884 1.4532 0.0436 -0.6939 41981TIP3 OH296841 7.816 6.362 12.765 0.1150 0.5175 -0.2394 41981TIP3 H196842 7.730 6.342 12.803 -0.4519 0.3074 -1.5620 41981TIP3 H296843 7.824 6.301 12.692 1.1957 0.8563 -0.4150 41982TIP3 OH296844 2.868 9.657 0.752 0.2352 -0.1157 -0.5026 41982TIP3 H196845 2.798 9.707 0.710 0.8117 -1.0187 -2.6585 41982TIP3 H296846 2.847 9.660 0.845 -0.1353 3.5051 -0.5631 41983TIP3 OH296847 1.490 8.968 2.742 -0.0087 0.2332 -0.0358 41983TIP3 H196848 1.444 9.044 2.705 1.8218 1.2074 -0.4259 41983TIP3 H296849 1.574 8.967 2.696 -0.5066 -2.9301 -1.1085 41984TIP3 OH296850 2.700 4.308 4.188 0.0504 0.2236 -0.3493 41984TIP3 H196851 2.668 4.233 4.139 0.1098 1.4734 -2.4152 41984TIP3 H296852 2.624 4.365 4.198 -0.6271 -1.0490 3.3460 41985TIP3 OH296853 9.950 5.213 1.693 1.2348 -0.2898 0.7962 41985TIP3 H196854 9.965 5.120 1.677 1.9190 -0.2384 1.1060 41985TIP3 H296855 10.037 5.249 1.711 0.9285 0.3336 1.0626 41986TIP3 OH296856 9.446 8.412 12.620 0.3291 -0.1931 -0.0298 41986TIP3 H196857 9.540 8.404 12.636 0.4767 -1.3632 -1.3046 41986TIP3 H296858 9.423 8.332 12.573 -1.0285 0.7059 -0.9820 41987TIP3 OH296859 5.779 10.216 11.909 -0.5506 -0.7353 0.4202 41987TIP3 H196860 5.707 10.218 11.972 -2.3208 -0.7840 -1.4711 41987TIP3 H296861 5.830 10.294 11.928 -2.2141 0.3455 0.6530 41988TIP3 OH296862 10.825 2.936 5.317 0.0778 -0.6229 0.0763 41988TIP3 H196863 10.827 2.924 5.222 1.1517 0.6144 -0.0863 41988TIP3 H296864 10.768 3.011 5.331 0.8024 -0.1020 0.3030 41989TIP3 OH296865 11.068 11.135 2.968 0.5919 -0.3074 -0.3742 41989TIP3 H196866 11.097 11.226 2.958 0.8564 -0.2610 0.6980 41989TIP3 H296867 11.128 11.084 2.913 -0.2732 0.2521 -1.9229 41990TIP3 OH296868 8.821 5.695 12.860 0.7263 0.1278 0.0970 41990TIP3 H196869 8.886 5.719 12.794 0.5747 1.1746 0.3056 41990TIP3 H296870 8.861 5.722 12.943 -0.4079 1.8585 0.1384 41991TIP3 OH296871 4.612 5.003 13.676 0.0684 0.5423 -0.5601 41991TIP3 H196872 4.692 5.045 13.644 -1.2456 1.7112 -2.5833 41991TIP3 H296873 4.597 5.043 13.762 0.2920 2.3411 -1.2945 41992TIP3 OH296874 3.349 10.406 4.280 0.1329 0.2191 -0.4033 41992TIP3 H196875 3.306 10.322 4.296 -1.6873 1.1152 -0.2741 41992TIP3 H296876 3.277 10.466 4.258 0.9372 2.4328 2.2727 41993TIP3 OH296877 2.263 0.202 1.214 0.1102 -0.0897 -0.0801 41993TIP3 H196878 2.264 0.295 1.239 -1.7242 -0.0223 -0.1149 41993TIP3 H296879 2.300 0.157 1.290 0.2015 0.6083 0.3037 41994TIP3 OH296880 0.299 0.777 9.682 0.3018 -0.1451 0.0790 41994TIP3 H196881 0.265 0.864 9.704 0.8591 0.1597 -0.2455 41994TIP3 H296882 0.251 0.752 9.602 -1.5517 -1.1512 1.4207 41995TIP3 OH296883 0.831 7.319 10.921 -0.0332 0.1093 -0.0649 41995TIP3 H196884 0.870 7.359 10.843 -0.7766 1.8447 0.3910 41995TIP3 H296885 0.867 7.370 10.994 -2.2370 1.0740 0.4397 41996TIP3 OH296886 10.271 2.855 10.981 0.5002 -0.0812 0.1550 41996TIP3 H196887 10.285 2.842 10.887 0.6373 0.1896 0.1362 41996TIP3 H296888 10.264 2.950 10.991 0.9022 -0.0830 0.4782 41997TIP3 OH296889 4.113 12.120 14.250 0.1030 -0.2394 -0.6578 41997TIP3 H196890 4.021 12.101 14.236 0.0175 -0.7990 0.5460 41997TIP3 H296891 4.115 0.059 14.321 0.6724 -0.7321 -0.2241 41998TIP3 OH296892 11.701 3.696 3.694 0.4797 0.3687 -0.9965 41998TIP3 H196893 11.655 3.740 3.623 1.0718 0.8495 -1.0860 41998TIP3 H296894 11.699 3.603 3.670 -1.2239 0.2450 -0.5602 41999TIP3 OH296895 9.206 1.794 9.388 0.5100 -0.5319 0.4498 41999TIP3 H196896 9.252 1.747 9.458 2.8960 -0.5518 -1.0097 41999TIP3 H296897 9.144 1.730 9.354 -0.5881 -0.5796 2.3694 42000TIP3 OH296898 10.676 10.620 15.054 0.0606 -0.2109 0.1825 42000TIP3 H196899 10.723 10.572 15.122 0.3458 0.4024 0.4216 42000TIP3 H296900 10.666 10.556 14.983 -0.3916 -0.8972 0.8617 42001TIP3 OH296901 0.180 11.453 4.685 -0.0403 0.4202 0.2989 42001TIP3 H196902 0.128 11.458 4.766 0.2615 -1.2461 0.6379 42001TIP3 H296903 0.256 11.509 4.702 1.8182 -2.4940 2.6470 42002TIP3 OH296904 9.266 4.390 13.871 0.2073 0.2772 -0.0270 42002TIP3 H196905 9.274 4.465 13.929 -1.1922 1.1018 -0.8343 42002TIP3 H296906 9.178 4.356 13.888 -0.7971 1.3440 -2.4819 42003TIP3 OH296907 7.325 6.782 13.268 -0.5472 0.5181 0.4925 42003TIP3 H196908 7.408 6.819 13.298 -0.7007 1.5804 -0.3292 42003TIP3 H296909 7.270 6.780 13.346 0.1492 0.0905 0.9815 42004TIP3 OH296910 7.444 3.903 3.545 0.0170 -0.2789 -0.1869 42004TIP3 H196911 7.373 3.846 3.517 -0.7564 1.2515 -1.5014 42004TIP3 H296912 7.405 3.990 3.548 1.8965 0.6634 -1.2776 42005TIP3 OH296913 7.191 0.406 0.132 -0.1073 0.6746 -0.2174 42005TIP3 H196914 7.242 0.411 0.051 1.1227 -0.8529 0.4061 42005TIP3 H296915 7.118 0.348 0.111 1.0979 -1.0531 0.1434 42006TIP3 OH296916 5.568 9.912 0.359 0.8048 0.3489 -0.5352 42006TIP3 H196917 5.546 10.003 0.377 1.0337 0.4139 -0.5899 42006TIP3 H296918 5.635 9.916 0.290 -1.0095 0.0852 -2.4242 42007TIP3 OH296919 10.848 4.583 3.690 -0.9293 0.0723 0.5636 42007TIP3 H196920 10.821 4.569 3.599 0.6144 2.2002 -0.2997 42007TIP3 H296921 10.823 4.674 3.709 2.6688 1.2235 0.6556 42008TIP3 OH296922 1.599 0.147 2.182 0.3637 -0.0136 0.1140 42008TIP3 H196923 1.616 0.161 2.089 0.0704 0.6603 0.1543 42008TIP3 H296924 1.543 0.070 2.185 0.5243 -0.1495 -0.2534 42009TIP3 OH296925 6.701 10.186 1.041 -0.9270 -0.3489 -0.1835 42009TIP3 H196926 6.722 10.145 1.125 -1.1360 0.2164 0.1538 42009TIP3 H296927 6.624 10.137 1.009 -0.0110 -1.4810 -0.7354 42010TIP3 OH296928 11.401 9.516 14.429 -0.1329 0.3573 0.5775 42010TIP3 H196929 11.433 9.583 14.488 -0.0286 1.0306 -0.2280 42010TIP3 H296930 11.306 9.532 14.424 -0.0722 0.6036 0.1936 42011TIP3 OH296931 10.164 7.180 10.649 -0.4902 0.3836 0.1638 42011TIP3 H196932 10.147 7.158 10.741 1.3675 -0.8913 0.2590 42011TIP3 H296933 10.255 7.153 10.634 -0.6776 0.7541 -2.0125 42012TIP3 OH296934 4.776 2.814 0.228 -0.8468 -0.7978 -0.3786 42012TIP3 H196935 4.855 2.859 0.197 -0.0923 -1.7624 0.1069 42012TIP3 H296936 4.805 2.726 0.249 -2.3467 -1.5890 -1.4959 42013TIP3 OH296937 3.639 5.414 12.679 0.2262 -0.2624 -0.5483 42013TIP3 H196938 3.579 5.391 12.608 -0.6657 0.6084 -0.1031 42013TIP3 H296939 3.620 5.350 12.748 1.3358 -1.3272 -1.1927 42014TIP3 OH296940 9.576 8.594 10.442 -0.2939 -0.3574 0.1306 42014TIP3 H196941 9.542 8.561 10.359 0.1932 -2.1013 0.5816 42014TIP3 H296942 9.499 8.611 10.495 -0.5874 -2.2221 0.3804 42015TIP3 OH296943 11.586 1.729 3.121 0.0806 -0.6706 0.1044 42015TIP3 H196944 11.626 1.692 3.199 0.4014 0.3553 0.4393 42015TIP3 H296945 11.530 1.800 3.154 -0.5883 -0.9020 -0.5086 42016TIP3 OH296946 1.890 0.912 10.621 0.2775 -0.1350 0.0425 42016TIP3 H196947 1.818 0.925 10.560 2.2930 1.2883 -2.2411 42016TIP3 H296948 1.904 0.998 10.660 -0.0205 -0.6876 1.4094 42017TIP3 OH296949 5.255 3.203 1.723 0.1979 0.2262 0.1317 42017TIP3 H196950 5.226 3.117 1.695 1.1085 0.0160 -0.2098 42017TIP3 H296951 5.192 3.230 1.789 -2.0867 0.7638 -2.1138 42018TIP3 OH296952 5.210 9.877 11.943 1.3461 -0.5149 0.0185 42018TIP3 H196953 5.158 9.895 12.021 0.5581 -0.6124 -0.4756 42018TIP3 H296954 5.298 9.861 11.977 1.0788 -0.2723 0.8600 42019TIP3 OH296955 8.716 7.099 11.790 -0.0227 -0.4951 -0.4058 42019TIP3 H196956 8.627 7.133 11.803 0.0146 -0.1260 -1.0533 42019TIP3 H296957 8.738 7.057 11.873 -1.6076 -2.4357 -0.8911 42020TIP3 OH296958 1.666 7.008 13.437 -0.3366 -0.1213 -0.4373 42020TIP3 H196959 1.607 6.949 13.390 0.0783 -1.0782 0.2180 42020TIP3 H296960 1.752 6.991 13.399 0.0598 -1.1602 0.8904 42021TIP3 OH296961 4.082 8.316 12.253 -0.6610 -0.2470 0.6721 42021TIP3 H196962 4.150 8.384 12.257 0.7279 -1.4530 -0.9886 42021TIP3 H296963 4.041 8.317 12.339 0.0455 1.9380 1.0415 42022TIP3 OH296964 2.891 0.480 4.874 -0.3345 0.3563 -0.4615 42022TIP3 H196965 2.898 0.410 4.939 1.3830 1.5972 0.7698 42022TIP3 H296966 2.969 0.469 4.819 -0.7865 0.4836 -1.1443 42023TIP3 OH296967 4.536 5.897 14.830 0.1565 0.1826 0.3723 42023TIP3 H196968 4.617 5.881 14.879 -0.2021 -0.1764 0.8504 42023TIP3 H296969 4.511 5.811 14.796 -0.9924 -0.0464 1.7362 42024TIP3 OH296970 1.181 7.659 2.246 0.2396 0.1911 0.1831 42024TIP3 H196971 1.129 7.605 2.306 1.5701 -1.6077 -0.1981 42024TIP3 H296972 1.145 7.747 2.256 0.3874 -0.0157 3.6208 42025TIP3 OH296973 7.528 7.019 8.667 -0.0382 0.1979 -0.6217 42025TIP3 H196974 7.542 7.113 8.652 -2.8586 0.6471 -1.1005 42025TIP3 H296975 7.478 7.015 8.748 -0.5790 -0.8139 -0.9876 42026TIP3 OH296976 11.576 5.911 5.443 -0.1559 -0.7931 -0.1722 42026TIP3 H196977 11.535 5.931 5.527 -3.7231 -1.1016 -1.6569 42026TIP3 H296978 11.530 5.832 5.412 -1.2614 1.0397 -3.7101 42027TIP3 OH296979 11.349 4.110 12.240 0.0679 -0.2656 0.5911 42027TIP3 H196980 11.387 4.081 12.323 -2.3900 -0.0736 1.8805 42027TIP3 H296981 11.401 4.187 12.216 1.6563 -1.0721 1.2327 42028TIP3 OH296982 9.980 4.853 2.327 -0.0305 0.2450 -0.1921 42028TIP3 H196983 9.892 4.882 2.354 0.2330 -0.0370 1.0386 42028TIP3 H296984 9.979 4.759 2.344 0.8611 0.4143 0.8505 42029TIP3 OH296985 2.416 6.858 12.003 0.1184 -0.0636 -0.3751 42029TIP3 H196986 2.455 6.789 11.948 0.3119 0.8035 -1.3667 42029TIP3 H296987 2.349 6.813 12.054 1.7960 -1.4383 0.7306 42030TIP3 OH296988 2.035 6.296 10.444 -0.3674 -0.2383 -0.1507 42030TIP3 H196989 2.065 6.265 10.529 -1.6385 -1.8385 -0.2442 42030TIP3 H296990 2.095 6.254 10.381 -0.0449 0.1538 -0.1106 42031TIP3 OH296991 1.036 6.576 10.124 -0.2239 0.7404 -0.4402 42031TIP3 H196992 0.954 6.618 10.100 0.5329 2.6891 0.1483 42031TIP3 H296993 1.101 6.614 10.064 0.3285 -0.5264 -0.6930 42032TIP3 OH296994 8.959 11.625 11.748 0.6311 -0.5771 0.0842 42032TIP3 H196995 8.907 11.631 11.827 1.8058 1.9836 0.7653 42032TIP3 H296996 8.895 11.627 11.677 -0.3016 1.3888 0.9089 42033TIP3 OH296997 1.618 4.303 13.601 -0.4788 0.0999 0.7129 42033TIP3 H196998 1.685 4.313 13.669 0.4499 -0.1761 -0.1297 42033TIP3 H296999 1.564 4.381 13.609 1.3893 1.5831 -0.0943 42034TIP3 OH297000 1.136 2.564 12.577 -0.2699 0.2125 0.6977 42034TIP3 H197001 1.143 2.548 12.671 -2.6243 0.0832 0.9122 42034TIP3 H297002 1.057 2.517 12.550 -1.4868 2.8303 -0.6906 42035TIP3 OH297003 1.999 10.085 2.607 -0.4668 0.4411 -0.3249 42035TIP3 H197004 2.026 10.157 2.550 -1.6269 2.4491 1.4918 42035TIP3 H297005 2.076 10.068 2.662 -0.7347 1.6482 0.4779 42036TIP3 OH297006 9.773 8.947 11.068 -0.1466 -0.1031 0.1331 42036TIP3 H197007 9.793 8.915 11.156 -2.2575 -0.3399 0.5711 42036TIP3 H297008 9.707 9.015 11.082 0.1696 0.5101 -1.2196 42037TIP3 OH297009 4.848 6.523 14.806 -0.4538 -0.0462 0.2449 42037TIP3 H197010 4.761 6.552 14.776 -0.4121 -0.6124 -0.4475 42037TIP3 H297011 4.852 6.431 14.782 0.6601 0.1701 -0.4902 42038TIP3 OH297012 4.249 8.989 14.561 0.2796 -0.3446 -0.3794 42038TIP3 H197013 4.213 9.070 14.524 -0.4583 -0.0362 0.9456 42038TIP3 H297014 4.235 8.998 14.655 2.2512 -1.0218 0.0261 42039TIP3 OH297015 9.272 5.987 9.872 0.6058 0.0446 -0.0234 42039TIP3 H197016 9.267 6.049 9.799 0.0643 -1.5132 -1.3573 42039TIP3 H297017 9.359 5.949 9.866 0.8342 0.4337 0.6276 42040TIP3 OH297018 9.732 7.590 2.934 -0.0668 0.2331 -0.0848 42040TIP3 H197019 9.778 7.660 2.982 -1.5464 3.0118 -2.4110 42040TIP3 H297020 9.665 7.560 2.995 1.8422 -0.6586 1.6860 42041TIP3 OH297021 12.051 1.866 1.847 0.5169 0.0819 0.3790 42041TIP3 H197022 11.973 1.848 1.794 -0.5181 2.5851 0.8990 42041TIP3 H297023 12.065 1.786 1.897 -1.5822 -0.5262 0.1038 42042TIP3 OH297024 7.647 9.394 3.589 0.0142 -0.0648 0.5970 42042TIP3 H197025 7.606 9.376 3.504 1.0819 0.2765 -0.0015 42042TIP3 H297026 7.706 9.467 3.572 0.4579 -0.1813 1.5836 42043TIP3 OH297027 9.431 2.353 0.125 0.5668 -0.0420 0.1707 42043TIP3 H197028 9.427 2.334 0.031 -0.7795 0.2385 0.1535 42043TIP3 H297029 9.367 2.423 0.138 1.5247 0.6846 1.1322 42044TIP3 OH297030 11.155 10.738 13.810 -0.7198 0.7447 0.1423 42044TIP3 H197031 11.228 10.783 13.854 -0.0693 0.6294 -0.8061 42044TIP3 H297032 11.111 10.807 13.760 -1.0178 0.7330 0.3841 42045TIP3 OH297033 2.202 11.954 12.547 -0.3817 -0.1901 -0.0535 42045TIP3 H197034 2.249 12.012 12.608 -0.3362 -1.2012 0.9149 42045TIP3 H297035 2.240 11.867 12.564 -2.4366 -1.0176 0.6230 42046TIP3 OH297036 8.606 4.829 0.391 0.5220 -0.3848 0.1598 42046TIP3 H197037 8.524 4.858 0.431 0.5769 1.7426 -1.1095 42046TIP3 H297038 8.579 4.771 0.320 -0.0696 1.5519 -1.2848 42047TIP3 OH297039 8.583 11.246 14.143 0.5035 0.5354 0.4930 42047TIP3 H197040 8.614 11.167 14.187 -1.9893 -0.0040 1.4320 42047TIP3 H297041 8.628 11.246 14.059 0.9192 -1.6264 0.6667 42048TIP3 OH297042 5.512 3.601 3.331 0.0129 0.1007 -0.2330 42048TIP3 H197043 5.418 3.615 3.318 -0.5321 -1.6821 1.4302 42048TIP3 H297044 5.531 3.520 3.285 1.2189 1.4014 -2.1909 42049TIP3 OH297045 8.146 3.419 3.335 0.3201 -0.0136 0.4015 42049TIP3 H197046 8.159 3.346 3.395 0.7048 0.3732 0.8017 42049TIP3 H297047 8.125 3.378 3.251 -0.6270 -0.5570 0.8869 42050TIP3 OH297048 7.313 5.659 13.076 0.0085 -0.2566 0.0156 42050TIP3 H197049 7.237 5.718 13.071 -1.9607 -2.4563 1.4517 42050TIP3 H297050 7.329 5.633 12.985 -1.4363 -0.2216 -0.2825 42051TIP3 OH297051 4.990 0.413 5.195 -0.3309 0.5182 0.2588 42051TIP3 H197052 5.064 0.423 5.135 -0.9717 0.1009 -0.6132 42051TIP3 H297053 5.022 0.353 5.262 -0.4924 -1.2588 -1.1849 42052TIP3 OH297054 6.550 5.979 13.608 -0.3905 -0.4585 0.0062 42052TIP3 H197055 6.634 5.944 13.636 0.8394 1.4887 -1.0296 42052TIP3 H297056 6.532 6.051 13.669 -0.9739 -0.4334 -0.1854 42053TIP3 OH297057 11.846 5.437 15.457 0.0859 -0.8825 0.7145 42053TIP3 H197058 11.878 5.521 0.027 0.3725 -1.2766 1.5124 42053TIP3 H297059 11.882 5.373 0.058 -0.9882 -1.4833 0.7488 42054TIP3 OH297060 0.958 8.869 0.901 0.0594 0.2574 -0.0201 42054TIP3 H197061 0.961 8.857 0.806 1.4175 1.4679 -0.1756 42054TIP3 H297062 1.048 8.854 0.930 0.0773 1.7249 0.8005 42055TIP3 OH297063 11.247 4.411 14.526 -0.3056 -0.3540 -0.8622 42055TIP3 H197064 11.168 4.366 14.554 -0.9141 0.2478 -1.5717 42055TIP3 H297065 11.255 4.392 14.433 0.3663 -0.3807 -0.8061 42056TIP3 OH297066 6.779 0.787 12.353 -1.1712 0.1967 -0.3209 42056TIP3 H197067 6.737 0.706 12.382 -0.8454 0.3085 0.5169 42056TIP3 H297068 6.836 0.760 12.281 -0.9988 -0.3413 0.0072 42057TIP3 OH297069 9.651 5.165 13.188 -0.3717 0.2639 -0.0738 42057TIP3 H197070 9.677 5.246 13.233 0.6821 -0.6733 1.0816 42057TIP3 H297071 9.700 5.165 13.106 0.3385 0.3636 0.3449 42058TIP3 OH297072 6.617 0.636 15.244 -0.4208 0.3219 0.8406 42058TIP3 H197073 6.580 0.703 15.301 1.5079 1.9260 0.3588 42058TIP3 H297074 6.635 0.682 15.161 0.7129 -0.8322 0.3958 42059TIP3 OH297075 4.763 5.492 12.135 0.2722 -0.5257 -0.3676 42059TIP3 H197076 4.788 5.531 12.219 -0.0154 -0.6152 -0.2386 42059TIP3 H297077 4.667 5.497 12.134 0.0897 -2.7307 0.4048 42060TIP3 OH297078 10.359 1.243 9.250 0.0873 0.5595 0.1882 42060TIP3 H197079 10.321 1.328 9.230 -1.6415 0.5009 2.7422 42060TIP3 H297080 10.328 1.186 9.180 -2.3495 1.1620 0.6657 42061TIP3 OH297081 8.147 7.295 7.398 0.2226 0.6937 -0.4694 42061TIP3 H197082 8.146 7.216 7.345 -1.2172 0.4290 -0.0896 42061TIP3 H297083 8.237 7.327 7.393 1.1753 -1.6460 0.3600 42062TIP3 OH297084 10.640 4.142 14.159 -0.4225 -0.3644 0.1237 42062TIP3 H197085 10.710 4.088 14.121 -0.1756 0.7235 -1.0167 42062TIP3 H297086 10.583 4.079 14.204 1.2678 -1.2738 1.0958 42063TIP3 OH297087 10.566 1.859 10.775 0.6104 0.4207 -0.3351 42063TIP3 H197088 10.614 1.797 10.720 -1.0588 -1.1325 -0.1180 42063TIP3 H297089 10.508 1.905 10.714 1.9195 1.9390 -0.5154 42064TIP3 OH297090 7.660 8.892 14.559 0.0614 0.2589 0.1344 42064TIP3 H197091 7.706 8.963 14.604 1.5865 -0.9883 0.6499 42064TIP3 H297092 7.623 8.839 14.630 2.2686 -1.5790 0.0219 42065TIP3 OH297093 11.224 1.838 11.351 0.0014 -0.0328 0.0025 42065TIP3 H197094 11.202 1.930 11.365 0.9246 0.2692 -0.4661 42065TIP3 H297095 11.235 1.803 11.439 -0.9815 0.1321 0.2059 42066TIP3 OH297096 4.462 11.696 14.566 -0.3143 -0.3092 -0.0972 42066TIP3 H197097 4.474 11.732 14.478 0.3218 -0.6444 -0.1549 42066TIP3 H297098 4.403 11.758 14.610 -0.5200 -0.0621 -0.7071 42067TIP3 OH297099 11.072 8.098 10.335 -0.1747 -0.3017 -0.5538 42067TIP3 H197100 11.113 8.160 10.276 1.6316 -0.5019 0.4340 42067TIP3 H297101 11.116 8.015 10.318 -0.2142 -0.5497 0.4437 42068TIP3 OH297102 1.149 0.112 14.781 -0.1562 -0.0964 0.2664 42068TIP3 H197103 1.112 0.034 14.822 1.0743 -0.7841 0.0983 42068TIP3 H297104 1.148 0.092 14.687 -0.6741 0.4692 0.1458 42069TIP3 OH297105 8.627 0.313 2.377 -0.1073 0.0311 0.4564 42069TIP3 H197106 8.711 0.309 2.423 -0.2979 2.4474 1.1258 42069TIP3 H297107 8.640 0.257 2.300 1.7746 -0.3990 1.0254 42070TIP3 OH297108 5.342 11.259 10.510 -0.2967 0.3075 0.2910 42070TIP3 H197109 5.330 11.180 10.563 -1.3214 -0.0747 -0.4648 42070TIP3 H297110 5.265 11.261 10.452 0.8121 0.6540 -1.2372 42071TIP3 OH297111 0.468 2.478 3.996 0.2252 -0.6425 0.4174 42071TIP3 H197112 0.444 2.442 3.911 0.9605 2.9776 -1.4950 42071TIP3 H297113 0.386 2.484 4.044 -0.8382 0.4494 -1.4319 42072TIP3 OH297114 3.237 11.322 9.200 -0.2750 -0.0773 0.1477 42072TIP3 H197115 3.195 11.303 9.283 0.1096 0.9886 0.5997 42072TIP3 H297116 3.191 11.398 9.166 0.4867 0.3581 0.0704 42073TIP3 OH297117 7.287 12.056 13.933 0.0927 0.4152 0.2526 42073TIP3 H197118 7.313 12.022 13.847 1.1871 -0.0344 0.7468 42073TIP3 H297119 7.298 11.982 13.992 1.6593 1.3410 1.1934 42074TIP3 OH297120 7.674 9.455 0.436 -0.0458 -0.6624 -0.6006 42074TIP3 H197121 7.656 9.427 0.346 0.8406 -1.3283 -0.5754 42074TIP3 H297122 7.769 9.454 0.443 -0.1151 -0.8189 0.4095 42075TIP3 OH297123 1.916 9.393 0.207 0.1713 -0.4959 -0.9609 42075TIP3 H197124 1.888 9.479 0.177 1.5674 0.2101 -0.3566 42075TIP3 H297125 1.917 9.400 0.303 1.8563 -0.6110 -0.9366 42076TIP3 OH297126 2.793 10.686 12.974 -0.1348 0.1099 0.2688 42076TIP3 H197127 2.857 10.753 13.000 -0.3881 0.5587 -0.2502 42076TIP3 H297128 2.709 10.719 13.005 -0.3991 0.5119 -0.8501 42077TIP3 OH297129 1.299 8.958 10.382 0.4553 0.0568 0.2808 42077TIP3 H197130 1.255 8.885 10.338 1.4878 -0.4403 0.0422 42077TIP3 H297131 1.344 9.004 10.311 -1.4329 1.8818 0.1717 42078TIP3 OH297132 11.793 1.501 1.607 -0.1582 -0.6285 0.0096 42078TIP3 H197133 11.881 1.466 1.621 0.4462 0.4593 -0.9076 42078TIP3 H297134 11.763 1.525 1.694 0.5182 -0.8646 0.3160 42079TIP3 OH297135 6.581 10.524 2.940 0.1286 -0.0185 0.0582 42079TIP3 H197136 6.487 10.506 2.937 -0.0541 0.8650 0.1492 42079TIP3 H297137 6.609 10.490 3.024 -0.2454 0.3202 0.3232 42080TIP3 OH297138 5.049 11.365 5.733 0.0108 0.0748 0.2142 42080TIP3 H197139 4.996 11.377 5.654 -0.1039 -2.9777 -0.2905 42080TIP3 H297140 5.111 11.437 5.731 0.3674 -0.1647 -3.0022 42081TIP3 OH297141 8.578 6.337 10.399 0.2368 0.6370 0.0877 42081TIP3 H197142 8.563 6.430 10.416 0.9437 0.7616 0.0702 42081TIP3 H297143 8.491 6.297 10.404 -0.3325 1.5628 -1.6442 42082TIP3 OH297144 4.094 8.562 11.856 -0.1426 0.1539 -0.3551 42082TIP3 H197145 4.149 8.636 11.884 0.2052 -0.9130 2.0507 42082TIP3 H297146 4.007 8.583 11.890 -0.1864 -0.2377 -0.2286 42083TIP3 OH297147 2.623 6.614 14.574 -0.6848 0.7431 -0.4549 42083TIP3 H197148 2.552 6.640 14.632 -0.1108 -0.0998 0.6535 42083TIP3 H297149 2.631 6.519 14.586 0.7847 0.8616 -0.3723 42084TIP3 OH297150 9.346 1.827 10.904 -0.0445 0.5805 -0.5219 42084TIP3 H197151 9.414 1.765 10.878 -1.0115 -0.0546 -1.6583 42084TIP3 H297152 9.393 1.906 10.931 1.1408 -0.0456 -0.7223 42085TIP3 OH297153 1.256 8.003 1.416 -0.3100 -0.0912 -0.5746 42085TIP3 H197154 1.228 8.092 1.434 -1.3554 -0.7468 1.3482 42085TIP3 H297155 1.175 7.956 1.393 0.6133 0.1057 -5.1066 42086TIP3 OH297156 9.621 11.429 5.648 1.2568 0.1236 0.7039 42086TIP3 H197157 9.636 11.341 5.615 0.2711 0.6157 -1.1840 42086TIP3 H297158 9.559 11.418 5.720 -0.5740 -0.5873 -0.8994 42087TIP3 OH297159 4.518 2.854 14.534 0.4245 0.1044 -0.4071 42087TIP3 H197160 4.493 2.908 14.459 1.2135 1.1293 0.0412 42087TIP3 H297161 4.610 2.833 14.518 0.9475 1.3144 0.8212 42088TIP3 OH297162 9.708 11.404 10.007 0.5339 0.1919 0.2413 42088TIP3 H197163 9.670 11.376 10.090 0.2558 0.1439 0.0977 42088TIP3 H297164 9.801 11.381 10.015 0.7186 1.1316 0.9485 42089TIP3 OH297165 7.808 5.745 1.219 -0.0872 0.2785 -0.2173 42089TIP3 H197166 7.842 5.675 1.274 0.4556 -0.5408 -1.5438 42089TIP3 H297167 7.806 5.822 1.276 0.4086 -0.5416 0.9425 42090TIP3 OH297168 0.291 9.257 5.868 0.6932 0.0252 0.0842 42090TIP3 H197169 0.269 9.347 5.846 1.2477 0.5485 1.5174 42090TIP3 H297170 0.224 9.230 5.931 -0.1110 -0.9736 -1.1433 42091TIP3 OH297171 1.161 6.771 15.360 -0.3982 0.4906 -0.9955 42091TIP3 H197172 1.103 6.710 15.316 -0.8340 0.4346 -0.3651 42091TIP3 H297173 1.105 6.817 15.422 -0.0593 1.4626 -1.3846 42092TIP3 OH297174 9.591 7.002 13.908 0.6124 0.1665 -0.2397 42092TIP3 H197175 9.662 6.957 13.954 0.2643 0.6628 0.8049 42092TIP3 H297176 9.512 6.975 13.954 0.2834 0.8791 -0.3741 42093TIP3 OH297177 10.795 4.510 12.560 -0.0013 0.2105 0.2879 42093TIP3 H197178 10.763 4.451 12.492 0.6138 1.0274 -0.7509 42093TIP3 H297179 10.850 4.455 12.616 -1.5139 -0.7475 0.8864 42094TIP3 OH297180 11.734 4.380 5.624 -0.1958 0.6525 0.3620 42094TIP3 H197181 11.777 4.428 5.696 -0.9920 1.9370 0.0204 42094TIP3 H297182 11.738 4.440 5.550 -0.9687 0.0633 -0.1739 42095TIP3 OH297183 3.244 1.864 15.264 -0.4292 0.3371 0.0666 42095TIP3 H197184 3.332 1.894 15.241 0.8988 -2.4970 1.0026 42095TIP3 H297185 3.207 1.936 15.316 1.0903 1.8201 -0.8136 42096TIP3 OH297186 11.874 4.098 2.364 0.3484 0.4474 -0.3610 42096TIP3 H197187 11.837 4.030 2.308 1.3917 -0.5539 0.1192 42096TIP3 H297188 11.821 4.176 2.345 -0.0771 -0.1572 -1.8497 42097TIP3 OH297189 1.243 5.817 3.771 -0.0037 -0.7336 0.0768 42097TIP3 H197190 1.204 5.805 3.858 1.2698 -1.7588 0.5249 42097TIP3 H297191 1.243 5.730 3.732 0.6774 -0.5175 -0.4141 42098TIP3 OH297192 9.546 4.935 11.579 -0.0577 0.5050 -0.7267 42098TIP3 H197193 9.550 4.860 11.637 -2.1549 0.5326 -0.4494 42098TIP3 H297194 9.627 4.931 11.527 0.1589 -1.5696 -0.3037 42099TIP3 OH297195 1.786 0.118 10.936 -0.1624 -0.2636 -0.2645 42099TIP3 H197196 1.878 0.100 10.957 0.6340 0.9243 -2.4056 42099TIP3 H297197 1.789 0.190 10.873 -2.6306 0.3552 0.2012 42100TIP3 OH297198 10.718 2.122 5.064 -0.0578 0.1204 -0.1575 42100TIP3 H197199 10.807 2.097 5.089 0.7681 0.4254 -2.5433 42100TIP3 H297200 10.674 2.039 5.047 0.1751 0.0126 -0.2412 42101TIP3 OH297201 8.331 5.845 3.506 -0.1335 0.1228 -0.0741 42101TIP3 H197202 8.317 5.767 3.560 -3.3104 0.8603 0.3642 42101TIP3 H297203 8.317 5.814 3.416 -0.1287 -0.0523 -0.0163 42102TIP3 OH297204 2.681 9.213 14.070 0.3199 0.1124 0.1737 42102TIP3 H197205 2.637 9.296 14.054 1.9608 1.3662 1.6993 42102TIP3 H297206 2.617 9.160 14.118 0.1635 1.6327 1.7596 42103TIP3 OH297207 5.008 4.168 9.881 -0.3212 0.2433 -0.3966 42103TIP3 H197208 5.046 4.083 9.901 -1.0141 0.0591 0.1611 42103TIP3 H297209 5.050 4.228 9.943 0.6246 0.4322 -1.1972 42104TIP3 OH297210 10.776 10.723 3.540 -0.0451 0.0646 -0.1045 42104TIP3 H197211 10.681 10.722 3.539 -0.1425 0.7806 2.1149 42104TIP3 H297212 10.802 10.641 3.497 -1.6565 -0.2881 -0.4490 42105TIP3 OH297213 1.030 2.790 14.885 -0.5678 0.6003 0.0222 42105TIP3 H197214 0.944 2.798 14.845 -0.5667 0.6512 0.0300 42105TIP3 H297215 1.034 2.861 14.949 -1.3143 -0.6248 1.4966 42106TIP3 OH297216 6.973 11.637 14.391 -0.0680 -0.0187 0.3585 42106TIP3 H197217 6.908 11.575 14.424 0.4857 -0.3602 0.8373 42106TIP3 H297218 6.984 11.614 14.299 0.0703 -0.5826 0.5116 42107TIP3 OH297219 9.334 2.449 4.100 -0.1060 0.3595 -0.1155 42107TIP3 H197220 9.423 2.414 4.109 -0.7487 -1.0236 1.2865 42107TIP3 H297221 9.287 2.417 4.177 -1.5305 2.0376 -0.2131 42108TIP3 OH297222 4.021 5.143 0.896 0.3984 0.3232 -0.7114 42108TIP3 H197223 4.023 5.066 0.953 0.9679 0.4060 -0.6146 42108TIP3 H297224 4.065 5.114 0.816 0.9068 0.6472 -0.5501 42109TIP3 OH297225 5.827 1.710 3.969 -0.1746 -0.7216 0.0248 42109TIP3 H197226 5.867 1.789 3.934 -1.2896 -0.4955 -0.7853 42109TIP3 H297227 5.902 1.654 3.991 0.6609 0.7858 1.2469 42110TIP3 OH297228 1.985 2.773 0.806 -0.0233 -0.0197 0.2147 42110TIP3 H197229 1.994 2.683 0.839 0.8622 0.3228 0.9394 42110TIP3 H297230 1.916 2.767 0.739 -0.9170 -0.9949 1.1771 42111TIP3 OH297231 7.113 6.816 14.078 0.1545 -0.8566 -0.6114 42111TIP3 H197232 7.115 6.797 14.172 -1.4117 0.0763 -0.3551 42111TIP3 H297233 7.034 6.771 14.047 0.1213 -0.3438 -1.2845 42112TIP3 OH297234 11.855 1.417 10.117 -0.4013 0.7251 1.1081 42112TIP3 H197235 11.894 1.331 10.100 -1.5378 0.4009 -0.1367 42112TIP3 H297236 11.929 1.477 10.122 0.3181 0.1265 -1.0502 42113TIP3 OH297237 4.922 7.103 13.319 -0.0180 -0.0664 0.5273 42113TIP3 H197238 4.835 7.134 13.343 -1.0398 -2.0776 -0.3255 42113TIP3 H297239 4.945 7.155 13.242 -0.5345 0.3996 0.6848 42114TIP3 OH297240 3.838 0.641 9.679 0.4055 0.5774 -0.4304 42114TIP3 H197241 3.869 0.553 9.654 -1.4240 -0.1088 -0.4111 42114TIP3 H297242 3.788 0.627 9.759 1.2542 1.8855 0.3675 42115TIP3 OH297243 7.038 6.216 10.992 0.0110 0.1449 0.1781 42115TIP3 H197244 7.067 6.139 11.041 -0.6113 -1.3491 -1.6580 42115TIP3 H297245 6.958 6.245 11.037 0.9883 0.6166 1.6970 42116TIP3 OH297246 8.280 1.317 13.781 0.4051 0.1995 -0.3922 42116TIP3 H197247 8.252 1.356 13.699 -1.6575 -0.5817 -0.1184 42116TIP3 H297248 8.269 1.386 13.846 0.8712 0.4430 -0.5672 42117TIP3 OH297249 3.123 7.422 14.618 0.4440 -0.3848 -0.6984 42117TIP3 H197250 3.091 7.410 14.707 -0.7416 -0.3989 -1.0999 42117TIP3 H297251 3.105 7.514 14.598 2.7114 0.2312 -0.1980 42118TIP3 OH297252 4.086 7.040 1.282 0.2927 0.3976 0.5099 42118TIP3 H197253 3.997 7.014 1.306 0.2852 -1.3985 -1.1929 42118TIP3 H297254 4.129 7.058 1.366 -0.8332 -1.6101 1.6089 42119TIP3 OH297255 7.788 5.884 12.347 0.0119 -0.3766 0.3282 42119TIP3 H197256 7.744 5.812 12.393 0.5729 -1.6040 -0.9736 42119TIP3 H297257 7.837 5.930 12.415 1.5010 -2.6435 0.8992 42120TIP3 OH297258 11.914 1.722 12.001 0.3085 0.2429 -0.8940 42120TIP3 H197259 11.993 1.735 11.948 1.0889 1.3637 0.4821 42120TIP3 H297260 11.861 1.801 11.984 0.3978 0.4340 -0.3005 42121TIP3 OH297261 8.551 4.168 13.387 0.7076 -0.2196 0.1375 42121TIP3 H197262 8.456 4.173 13.393 0.7789 1.1661 0.4461 42121TIP3 H297263 8.578 4.117 13.463 0.2291 -0.3429 0.2252 42122TIP3 OH297264 8.831 1.929 2.341 -0.3498 0.2205 0.1523 42122TIP3 H197265 8.820 1.972 2.426 -2.7575 0.9884 -0.4760 42122TIP3 H297266 8.748 1.944 2.296 -0.0875 -2.3922 -1.3526 42123TIP3 OH297267 0.485 8.189 9.811 -0.0458 0.0259 -0.0237 42123TIP3 H197268 0.447 8.267 9.853 0.7123 0.9608 -1.0118 42123TIP3 H297269 0.578 8.194 9.831 0.2820 0.3199 -1.5138 42124TIP3 OH297270 0.938 10.057 13.061 0.1952 0.7100 -0.4121 42124TIP3 H197271 0.844 10.046 13.075 -0.1678 0.8519 -2.4051 42124TIP3 H297272 0.944 10.124 12.992 1.7916 1.1786 0.1328 42125TIP3 OH297273 12.079 0.602 0.485 0.1574 -0.0809 0.0797 42125TIP3 H197274 0.010 0.524 0.478 0.1663 -0.1576 0.9215 42125TIP3 H297275 11.997 0.578 0.441 0.3796 -0.3538 -0.1883 42126TIP3 OH297276 11.395 10.930 5.683 -0.1750 -0.6386 0.2374 42126TIP3 H197277 11.372 10.961 5.770 0.3712 -1.5204 0.6991 42126TIP3 H297278 11.412 10.837 5.693 1.6683 -0.4205 -0.4523 42127TIP3 OH297279 6.126 8.874 10.008 -0.3196 0.0166 -0.2759 42127TIP3 H197280 6.172 8.949 9.969 -0.1637 0.1576 0.1739 42127TIP3 H297281 6.195 8.824 10.051 -0.6638 0.5278 0.8866 42128TIP3 OH297282 11.538 11.232 3.487 -0.0065 -0.5004 0.2159 42128TIP3 H197283 11.585 11.271 3.560 0.6445 -0.0272 -0.4385 42128TIP3 H297284 11.468 11.294 3.468 -1.1163 -1.3426 1.3744 42129TIP3 OH297285 7.926 11.979 4.586 -0.1821 0.8214 0.3230 42129TIP3 H197286 7.981 11.901 4.597 0.1656 1.1318 0.8463 42129TIP3 H297287 7.839 11.945 4.566 -0.1163 0.2843 0.9235 42130TIP3 OH297288 9.516 10.304 2.051 0.0940 0.1950 -0.3188 42130TIP3 H197289 9.528 10.365 1.978 -1.2233 -2.0236 -2.5692 42130TIP3 H297290 9.432 10.261 2.032 1.0075 -2.3907 1.0057 42131TIP3 OH297291 1.494 0.317 13.181 -0.0775 -0.3020 -0.2882 42131TIP3 H197292 1.503 0.227 13.151 0.2707 -1.3275 2.5751 42131TIP3 H297293 1.538 0.369 13.113 0.1567 -2.2993 -1.7662 42132TIP3 OH297294 10.302 3.262 0.130 0.1728 0.1428 0.1803 42132TIP3 H197295 10.350 3.265 0.213 0.5365 1.3110 -0.0505 42132TIP3 H297296 10.361 3.217 0.070 0.7300 0.9999 0.0678 42133TIP3 OH297297 4.731 4.517 13.287 -0.3187 0.3643 0.2152 42133TIP3 H197298 4.638 4.537 13.293 -0.4806 -0.3871 0.2767 42133TIP3 H297299 4.761 4.564 13.209 -0.4315 1.7759 0.9799 42134TIP3 OH297300 9.090 3.339 1.407 -0.5696 0.2010 -0.4218 42134TIP3 H197301 9.066 3.395 1.480 -1.1973 -0.1355 -0.3578 42134TIP3 H297302 9.185 3.338 1.406 -0.5475 1.5872 -0.6804 42135TIP3 OH297303 12.007 3.530 6.371 -0.3921 0.1310 -0.4163 42135TIP3 H197304 12.057 3.596 6.419 -1.1942 1.6492 -1.5454 42135TIP3 H297305 12.065 3.503 6.300 -0.2442 -0.0061 -0.2438 42136TIP3 OH297306 0.387 0.983 10.171 -0.2261 -0.3588 0.2869 42136TIP3 H197307 0.393 0.913 10.105 -0.1187 0.7936 -0.9823 42136TIP3 H297308 0.469 1.031 10.161 -1.1780 1.1968 -0.3625 42137TIP3 OH297309 2.894 8.357 2.440 -0.1197 -0.9661 -0.2885 42137TIP3 H197310 2.939 8.358 2.355 -1.9513 1.4305 -1.3604 42137TIP3 H297311 2.964 8.356 2.505 1.5808 1.8216 -1.8708 42138TIP3 OH297312 7.938 6.793 12.444 0.2223 -0.7185 0.0372 42138TIP3 H197313 7.917 6.700 12.441 -0.6976 -0.5008 -1.7274 42138TIP3 H297314 7.853 6.837 12.443 0.6075 0.1752 2.0395 42139TIP3 OH297315 8.149 2.975 15.302 0.5529 -0.0603 0.3089 42139TIP3 H197316 8.207 2.916 15.350 2.2138 1.6425 0.5100 42139TIP3 H297317 8.075 2.989 15.361 0.9487 -0.6159 0.9506 42140TIP3 OH297318 8.551 10.984 13.533 -0.3252 0.1604 -0.4523 42140TIP3 H197319 8.596 10.935 13.464 1.0012 0.1652 0.3687 42140TIP3 H297320 8.500 10.918 13.581 1.2278 -0.4127 0.4729 42141TIP3 OH297321 5.887 4.775 2.277 -1.0050 -0.2185 -0.0096 42141TIP3 H197322 5.842 4.789 2.360 -1.3483 1.2315 -0.4043 42141TIP3 H297323 5.948 4.704 2.295 -0.6972 0.4068 1.6465 42142TIP3 OH297324 8.746 3.245 9.846 0.0621 -0.0881 0.7676 42142TIP3 H197325 8.794 3.164 9.827 0.8670 0.1328 1.7393 42142TIP3 H297326 8.664 3.216 9.886 -1.1936 -0.5127 -1.9187 42143TIP3 OH297327 2.628 5.577 12.209 0.0169 -0.6703 -0.0916 42143TIP3 H197328 2.612 5.490 12.171 0.6792 -1.5980 1.6415 42143TIP3 H297329 2.622 5.563 12.304 2.0167 0.7763 0.3112 42144TIP3 OH297330 0.233 0.418 13.427 -0.2895 0.3851 0.2718 42144TIP3 H197331 0.272 0.426 13.514 -1.8347 -0.1735 1.0483 42144TIP3 H297332 0.264 0.495 13.380 -0.0495 1.1160 1.5748 42145TIP3 OH297333 8.797 8.262 0.436 0.6776 -0.0897 -0.4293 42145TIP3 H197334 8.720 8.318 0.450 0.8449 1.3869 -4.3449 42145TIP3 H297335 8.869 8.309 0.476 -0.1168 -0.9582 2.2962 42146TIP3 OH297336 0.070 8.410 10.539 -0.3286 -0.4527 -0.5857 42146TIP3 H197337 0.097 8.427 10.448 -0.4908 -1.0057 -0.7375 42146TIP3 H297338 0.121 8.334 10.565 -1.8512 -1.6443 -0.9363 42147TIP3 OH297339 5.599 12.121 14.451 0.0838 -0.2164 -0.2267 42147TIP3 H197340 5.571 0.058 14.520 1.3483 -1.5652 1.5724 42147TIP3 H297341 5.694 12.113 14.464 -0.0739 -2.7402 -0.2389 42148TIP3 OH297342 11.830 6.145 5.836 0.1358 -0.0771 -0.1852 42148TIP3 H197343 11.847 6.113 5.748 0.6674 -1.0645 0.2536 42148TIP3 H297344 11.734 6.145 5.844 0.0939 -0.1335 -0.7019 42149TIP3 OH297345 9.548 10.750 0.814 0.0870 0.0159 0.1323 42149TIP3 H197346 9.459 10.780 0.796 0.7448 0.4324 -3.1288 42149TIP3 H297347 9.544 10.655 0.803 0.0606 0.0641 -0.3306 42150TIP3 OH297348 4.432 0.141 13.409 -0.3226 -0.2494 -0.0352 42150TIP3 H197349 4.465 0.170 13.494 -0.9715 3.8567 -0.9702 42150TIP3 H297350 4.341 0.171 13.407 -0.8259 -1.7078 -1.6194 42151TIP3 OH297351 3.955 7.914 1.876 -0.1720 0.7755 0.3309 42151TIP3 H197352 3.916 8.000 1.861 1.3609 1.0194 -3.5221 42151TIP3 H297353 3.882 7.858 1.903 -2.8215 1.7947 -3.8420 42152TIP3 OH297354 11.553 5.294 15.103 -0.0450 -0.0054 0.1374 42152TIP3 H197355 11.462 5.320 15.115 -0.1226 -0.8236 1.6747 42152TIP3 H297356 11.604 5.357 15.155 0.1214 -0.4001 0.4642 42153TIP3 OH297357 1.900 4.457 12.512 -0.2549 0.6527 0.3576 42153TIP3 H197358 1.861 4.543 12.527 1.6623 1.6283 0.0572 42153TIP3 H297359 1.964 4.446 12.583 -0.2589 -0.4070 0.2235 42154TIP3 OH297360 2.059 1.747 13.603 0.5380 -0.1527 0.6978 42154TIP3 H197361 1.991 1.798 13.560 0.0634 -1.4267 -0.1263 42154TIP3 H297362 2.068 1.786 13.690 -0.3518 0.8215 0.3627 42155TIP3 OH297363 0.854 10.424 4.094 0.8643 0.0663 0.3932 42155TIP3 H197364 0.923 10.455 4.153 0.4159 0.5907 0.6566 42155TIP3 H297365 0.880 10.456 4.008 0.2769 1.4425 0.6994 42156TIP3 OH297366 7.048 7.997 14.000 -0.3790 -0.0078 -0.1138 42156TIP3 H197367 7.069 7.911 13.963 -0.2064 0.8358 -2.1241 42156TIP3 H297368 6.952 8.003 13.993 -0.3080 0.3361 -0.9264 42157TIP3 OH297369 3.084 0.787 14.663 -0.3924 0.2057 -0.0066 42157TIP3 H197370 3.057 0.726 14.731 -0.7715 0.7107 0.3090 42157TIP3 H297371 3.121 0.861 14.711 -0.7306 0.5984 -0.3404 42158TIP3 OH297372 8.844 5.937 14.236 0.1425 0.0391 0.0562 42158TIP3 H197373 8.836 5.942 14.331 0.8296 -0.3972 0.1512 42158TIP3 H297374 8.773 5.991 14.202 -0.2524 0.0021 0.8150 42159TIP3 OH297375 11.961 1.005 13.311 0.0074 -0.0735 -0.5776 42159TIP3 H197376 11.928 1.094 13.326 1.8544 0.4980 0.4274 42159TIP3 H297377 11.948 0.990 13.218 -2.0416 0.4961 -0.4371 42160TIP3 OH297378 7.887 2.327 4.219 -0.2083 0.1789 -0.6885 42160TIP3 H197379 7.977 2.359 4.221 -0.2028 0.1700 -0.7807 42160TIP3 H297380 7.891 2.247 4.166 -0.5385 1.0389 -2.0596 42161TIP3 OH297381 9.900 4.851 14.199 -0.2389 -0.5210 0.2005 42161TIP3 H197382 9.945 4.881 14.121 1.9665 0.5140 1.7499 42161TIP3 H297383 9.952 4.776 14.229 -0.0152 0.1435 1.5580 42162TIP3 OH297384 7.947 4.331 12.287 0.7117 0.0532 0.4384 42162TIP3 H197385 7.990 4.415 12.303 -0.1088 0.4249 0.6989 42162TIP3 H297386 7.885 4.348 12.216 -0.2157 -0.0782 1.2090 42163TIP3 OH297387 7.908 6.850 14.028 -0.4539 -0.4014 -0.0402 42163TIP3 H197388 7.877 6.910 13.961 -0.5716 1.5341 1.6369 42163TIP3 H297389 7.837 6.786 14.038 -0.2707 -0.9632 -1.9423 42164TIP3 OH297390 0.543 5.346 2.442 0.3296 0.1199 0.6666 42164TIP3 H197391 0.477 5.280 2.420 -0.1494 0.7547 0.1603 42164TIP3 H297392 0.557 5.334 2.536 -1.4613 0.7902 1.0668 42165TIP3 OH297393 10.201 9.855 4.141 -0.0630 -0.3771 0.6038 42165TIP3 H197394 10.294 9.863 4.162 -0.2438 -1.0701 1.7417 42165TIP3 H297395 10.171 9.945 4.126 0.7548 -0.1412 0.3848 42166TIP3 OH297396 10.103 8.277 11.867 0.0956 -0.5238 -0.5808 42166TIP3 H197397 10.140 8.341 11.806 0.2238 0.2326 0.2779 42166TIP3 H297398 10.179 8.236 11.908 0.0144 -1.2776 -1.1662 42167TIP3 OH297399 5.916 11.855 15.176 -0.0604 0.0560 -0.0466 42167TIP3 H197400 5.996 11.803 15.165 -0.4419 -0.7925 1.0453 42167TIP3 H297401 5.864 11.836 15.098 0.3996 -0.1190 -0.3156 42168TIP3 OH297402 9.595 10.130 12.752 0.0754 -0.7617 -0.5784 42168TIP3 H197403 9.559 10.077 12.823 -0.0412 -1.4794 -1.1532 42168TIP3 H297404 9.526 10.194 12.732 0.3592 -0.1498 0.3602 42169TIP3 OH297405 5.386 11.684 5.130 -0.6655 0.5137 -0.2646 42169TIP3 H197406 5.475 11.704 5.161 -0.9269 2.3715 -0.5814 42169TIP3 H297407 5.346 11.636 5.202 0.6542 -0.5362 -0.2028 42170TIP3 OH297408 2.955 0.329 0.462 -0.0998 -0.0289 0.0816 42170TIP3 H197409 2.974 0.252 0.516 -0.9536 0.1155 0.6217 42170TIP3 H297410 2.893 0.380 0.515 -0.7549 0.2499 -0.9223 42171TIP3 OH297411 4.241 0.374 1.856 0.9130 -0.1488 0.4932 42171TIP3 H197412 4.210 0.414 1.775 -0.6525 1.5703 1.8427 42171TIP3 H297413 4.332 0.403 1.864 1.0156 -0.1554 -0.5117 42172TIP3 OH297414 5.488 8.405 9.636 -0.2201 -0.2171 -0.2869 42172TIP3 H197415 5.547 8.450 9.576 -0.9073 0.2914 -0.5875 42172TIP3 H297416 5.401 8.422 9.602 -0.6618 0.5109 1.1403 42173TIP3 OH297417 5.038 9.544 13.161 0.2190 -0.1207 0.4424 42173TIP3 H197418 5.085 9.461 13.153 -1.3932 -1.0775 0.3070 42173TIP3 H297419 5.103 9.611 13.139 1.2914 -1.4059 -0.5005 42174TIP3 OH297420 3.544 3.643 1.227 -0.8173 0.6700 -0.6001 42174TIP3 H197421 3.450 3.645 1.243 -0.8833 0.0086 -0.8532 42174TIP3 H297422 3.558 3.563 1.176 -0.0359 0.4184 -0.0144 42175TIP3 OH297423 11.017 6.824 4.275 -0.2447 0.3679 -0.4273 42175TIP3 H197424 10.928 6.824 4.240 0.0107 0.6407 -1.1065 42175TIP3 H297425 11.009 6.854 4.365 -0.7245 1.3293 -0.7890 42176TIP3 OH297426 2.357 5.736 10.693 0.1671 -0.4579 -0.1747 42176TIP3 H197427 2.282 5.768 10.642 0.6677 0.1787 -0.5404 42176TIP3 H297428 2.368 5.801 10.763 -1.7483 -2.3545 2.0199 42177TIP3 OH297429 1.556 7.203 12.801 0.0587 -0.1002 -0.0891 42177TIP3 H197430 1.621 7.257 12.757 -1.2545 0.6708 -1.1914 42177TIP3 H297431 1.601 7.166 12.876 1.9707 -0.2079 -1.2292 42178TIP3 OH297432 12.084 1.652 11.361 0.4217 0.4180 -0.3737 42178TIP3 H197433 0.026 1.594 11.323 1.6323 0.6385 1.2684 42178TIP3 H297434 12.102 1.651 11.455 0.1548 3.0269 -0.2062 42179TIP3 OH297435 6.627 12.028 9.536 0.1949 0.4550 1.0940 42179TIP3 H197436 6.624 12.003 9.444 -2.9154 2.4399 0.4992 42179TIP3 H297437 6.719 12.046 9.553 1.0101 -0.9801 -1.2961 42180TIP3 OH297438 2.669 8.216 1.502 0.4858 0.4043 0.4202 42180TIP3 H197439 2.689 8.212 1.408 -0.8568 -0.7661 0.1429 42180TIP3 H297440 2.753 8.234 1.544 0.8183 2.9460 -1.1115 42181TIP3 OH297441 7.727 0.815 1.967 0.4476 -0.7750 -0.1292 42181TIP3 H197442 7.799 0.821 2.029 1.9655 -1.8956 -1.7017 42181TIP3 H297443 7.738 0.730 1.925 -0.4314 -0.0160 -2.0042 42182TIP3 OH297444 11.205 9.665 6.525 0.2055 0.0616 -0.2382 42182TIP3 H197445 11.160 9.721 6.462 0.4763 -1.1197 -1.5266 42182TIP3 H297446 11.134 9.620 6.571 0.0149 0.3428 -0.2510 42183TIP3 OH297447 3.364 0.899 11.794 0.8447 0.4141 0.1556 42183TIP3 H197448 3.270 0.916 11.798 0.5327 -1.4251 1.9867 42183TIP3 H297449 3.383 0.847 11.872 3.1172 -0.5920 -0.9606 42184TIP3 OH297450 3.182 4.155 13.680 0.5019 -0.4431 0.2093 42184TIP3 H197451 3.178 4.250 13.689 0.8194 -0.4756 0.7405 42184TIP3 H297452 3.228 4.141 13.597 2.2461 -0.1258 1.0858 42185TIP3 OH297453 2.834 4.512 14.612 0.3671 -0.5021 -0.1113 42185TIP3 H197454 2.805 4.551 14.529 -0.5681 0.3189 0.5831 42185TIP3 H297455 2.793 4.565 14.679 2.1705 -0.3175 0.9211 42186TIP3 OH297456 11.705 6.528 12.074 -0.1428 -0.7155 -0.2930 42186TIP3 H197457 11.740 6.594 12.014 0.3371 1.0348 1.7446 42186TIP3 H297458 11.779 6.470 12.092 0.3341 0.0087 0.1676 42187TIP3 OH297459 3.329 0.754 12.235 -0.2332 -0.0965 -0.4683 42187TIP3 H197460 3.418 0.722 12.216 0.6370 0.7663 1.7885 42187TIP3 H297461 3.288 0.762 12.149 2.4117 0.9368 -1.7683 42188TIP3 OH297462 5.914 5.211 13.281 -0.8090 0.0533 -0.2497 42188TIP3 H197463 5.895 5.283 13.342 -0.0961 0.1121 -0.0961 42188TIP3 H297464 5.938 5.137 13.337 0.8712 0.3962 -0.4651 42189TIP3 OH297465 5.856 2.576 12.984 -0.0590 -0.0882 -0.3665 42189TIP3 H197466 5.837 2.616 12.899 0.7712 0.5916 -0.2440 42189TIP3 H297467 5.772 2.575 13.030 -0.4577 -0.2134 -1.0829 42190TIP3 OH297468 7.984 3.660 3.545 -0.5360 0.1224 0.1809 42190TIP3 H197469 7.990 3.565 3.546 -3.2411 -0.1994 3.7216 42190TIP3 H297470 8.072 3.689 3.569 -0.0679 -1.5585 0.6432 42191TIP3 OH297471 3.774 11.821 12.374 -0.3463 0.2825 -0.0731 42191TIP3 H197472 3.780 11.761 12.300 -3.6499 -0.5783 0.2112 42191TIP3 H297473 3.779 11.908 12.335 0.9347 -0.1504 -0.9181 42192TIP3 OH297474 7.548 3.991 11.528 -0.2556 0.6549 -0.0695 42192TIP3 H197475 7.643 3.987 11.518 0.1455 3.4696 1.5071 42192TIP3 H297476 7.532 3.965 11.619 -0.7274 1.9545 0.2520 42193TIP3 OH297477 6.562 2.848 10.188 -0.1514 -0.1137 -0.2614 42193TIP3 H197478 6.472 2.856 10.219 -0.3055 -0.5374 -0.5961 42193TIP3 H297479 6.585 2.757 10.208 -0.3855 -0.5175 -1.7469 42194TIP3 OH297480 1.218 9.667 9.812 0.5821 0.0283 0.6931 42194TIP3 H197481 1.282 9.666 9.741 0.4234 0.5836 0.5384 42194TIP3 H297482 1.163 9.590 9.796 1.3441 -0.5835 0.9589 42195TIP3 OH297483 10.268 1.810 0.252 0.1466 -1.1431 0.1929 42195TIP3 H197484 10.254 1.780 0.342 1.3002 1.3967 1.3333 42195TIP3 H297485 10.325 1.743 0.214 1.9832 -0.9455 2.3303 42196TIP3 OH297486 3.238 1.493 14.927 -0.5135 0.1023 -0.0610 42196TIP3 H197487 3.265 1.553 14.997 -0.8757 -0.5843 0.6986 42196TIP3 H297488 3.299 1.510 14.856 1.0071 -0.3977 1.0630 42197TIP3 OH297489 5.749 5.521 3.079 -0.3100 0.0887 -0.1819 42197TIP3 H197490 5.744 5.617 3.078 0.4703 0.1612 0.7425 42197TIP3 H297491 5.824 5.502 3.135 -1.4988 -1.1021 1.0786 42198TIP3 OH297492 6.326 11.160 3.418 -0.4323 0.1765 -0.2542 42198TIP3 H197493 6.400 11.148 3.358 -0.3538 1.8566 -0.5497 42198TIP3 H297494 6.290 11.245 3.394 -1.7963 -0.1236 0.6187 42199TIP3 OH297495 10.595 5.717 12.704 0.1020 -0.0132 -0.3432 42199TIP3 H197496 10.565 5.631 12.734 2.8736 -0.5301 1.3210 42199TIP3 H297497 10.579 5.775 12.779 -0.9148 0.7740 -1.1327 42200TIP3 OH297498 10.375 6.775 10.113 0.0575 -0.5057 -0.8290 42200TIP3 H197499 10.327 6.856 10.096 -0.3202 -0.7529 -0.9471 42200TIP3 H297500 10.389 6.737 10.026 1.9122 0.3734 -0.9710 42201TIP3 OH297501 1.443 8.613 6.295 0.3146 0.1713 -0.3705 42201TIP3 H197502 1.379 8.671 6.337 0.0812 1.8385 -2.8528 42201TIP3 H297503 1.475 8.558 6.367 -2.0930 0.9121 1.4213 42202TIP3 OH297504 5.771 5.068 4.169 0.4246 -0.6956 -0.0066 42202TIP3 H197505 5.862 5.096 4.170 0.1845 0.3298 -1.8416 42202TIP3 H297506 5.728 5.128 4.108 -1.4540 -1.2326 0.7212 42203TIP3 OH297507 4.902 7.249 5.698 -0.4751 0.2546 0.6035 42203TIP3 H197508 4.811 7.220 5.691 0.0568 -1.5015 0.4291 42203TIP3 H297509 4.946 7.179 5.747 1.6382 -1.0563 -2.7979 42204TIP3 OH297510 4.175 9.783 5.807 -0.8059 -0.2943 -0.1141 42204TIP3 H197511 4.150 9.742 5.724 -1.8745 0.4586 -0.1811 42204TIP3 H297512 4.262 9.748 5.826 0.5288 1.2728 -2.7459 42205TIP3 OH297513 4.991 4.373 13.308 0.4507 0.7691 -0.1584 42205TIP3 H197514 4.996 4.460 13.348 1.2727 1.6553 -2.0481 42205TIP3 H297515 4.897 4.352 13.308 0.3537 1.0607 1.4473 42206TIP3 OH297516 2.998 3.674 1.032 -0.2353 -0.0416 0.7435 42206TIP3 H197517 3.053 3.712 0.963 -1.8246 -0.0152 -0.5617 42206TIP3 H297518 2.956 3.598 0.991 -1.2566 0.0105 1.6515 42207TIP3 OH297519 9.280 8.830 3.745 -0.6356 -0.2153 0.0168 42207TIP3 H197520 9.205 8.831 3.804 -0.5466 -0.3152 0.1330 42207TIP3 H297521 9.291 8.921 3.718 -0.4411 -0.1058 0.4562 42208TIP3 OH297522 6.068 0.432 9.294 -0.5684 -0.6273 0.1679 42208TIP3 H197523 6.054 0.518 9.333 -0.8967 -0.5194 -0.1858 42208TIP3 H297524 6.146 0.444 9.240 -1.0571 -0.3493 -0.4808 42209TIP3 OH297525 5.619 2.896 9.259 -0.2857 0.3774 -0.4190 42209TIP3 H197526 5.642 2.955 9.188 -0.1489 -0.6262 -1.2353 42209TIP3 H297527 5.595 2.954 9.332 1.2916 1.4299 -0.6839 42210TIP3 OH297528 0.203 10.360 11.413 -0.7675 -0.3283 -0.2271 42210TIP3 H197529 0.223 10.445 11.453 -2.6534 0.3946 -0.6923 42210TIP3 H297530 0.250 10.297 11.467 -0.7765 0.8771 1.2618 42211TIP3 OH297531 8.591 6.075 5.852 -0.6572 0.2615 0.5837 42211TIP3 H197532 8.643 6.079 5.932 -2.5504 -0.5885 1.9405 42211TIP3 H297533 8.587 6.166 5.821 -0.7812 0.7986 2.0943 42212TIP3 OH297534 12.037 4.307 1.929 -0.1494 0.1499 0.6449 42212TIP3 H197535 12.096 4.336 1.998 -0.2355 0.0618 0.7562 42212TIP3 H297536 12.086 4.320 1.848 -0.2001 0.6485 0.6863 42213TIP3 OH297537 0.425 3.120 0.120 0.0995 -0.5030 -0.1646 42213TIP3 H197538 0.343 3.164 0.097 0.7555 0.5579 -0.5473 42213TIP3 H297539 0.491 3.162 0.065 0.9036 -1.3431 0.1370 42214TIP3 OH297540 1.610 8.690 14.184 -0.0992 0.2683 -0.7114 42214TIP3 H197541 1.586 8.781 14.166 -1.0541 -0.0561 -1.1875 42214TIP3 H297542 1.529 8.650 14.217 0.6966 -0.0452 0.9596 42215TIP3 OH297543 3.088 9.290 4.265 0.3219 -0.3266 0.1066 42215TIP3 H197544 3.027 9.255 4.200 -0.5181 1.0282 0.1383 42215TIP3 H297545 3.124 9.212 4.307 -3.3744 -1.2758 1.9634 42216TIP3 OH297546 3.151 9.523 3.202 0.0624 -0.2921 0.0951 42216TIP3 H197547 3.164 9.608 3.161 -1.6817 0.1757 0.4538 42216TIP3 H297548 3.113 9.542 3.287 -0.9247 -1.4335 -0.0548 42217TIP3 OH297549 1.424 11.410 5.099 -0.2748 0.0238 -0.0838 42217TIP3 H197550 1.492 11.359 5.143 -0.1497 -1.0653 -1.4873 42217TIP3 H297551 1.346 11.354 5.101 -0.7116 0.6230 0.1394 42218TIP3 OH297552 6.434 5.784 14.862 -0.1411 -0.6939 0.1264 42218TIP3 H197553 6.430 5.689 14.853 1.8193 -0.8739 0.6660 42218TIP3 H297554 6.514 5.809 14.815 0.3221 0.4692 1.4801 42219TIP3 OH297555 3.251 2.821 3.460 -0.3223 -0.0740 -0.0432 42219TIP3 H197556 3.199 2.890 3.502 -0.7747 -0.1149 -0.5251 42219TIP3 H297557 3.245 2.747 3.521 -1.8567 -0.4887 -0.6438 42220TIP3 OH297558 10.453 3.106 2.177 0.2113 0.0820 -0.1996 42220TIP3 H197559 10.371 3.134 2.218 -0.0846 -0.3430 -0.4890 42220TIP3 H297560 10.437 3.118 2.083 0.7172 0.6177 -0.2217 42221TIP3 OH297561 1.295 1.421 3.763 0.0618 0.0033 -0.4435 42221TIP3 H197562 1.271 1.445 3.674 0.6513 0.5578 -0.4561 42221TIP3 H297563 1.382 1.381 3.755 -0.0081 -0.2169 -0.1522 42222TIP3 OH297564 1.320 8.966 4.255 0.5359 0.5217 -0.1336 42222TIP3 H197565 1.344 8.955 4.163 3.1058 -2.1469 0.7152 42222TIP3 H297566 1.297 9.059 4.262 1.0790 1.0167 -3.2675 42223TIP3 OH297567 2.969 7.508 14.356 0.0559 0.2579 -0.1528 42223TIP3 H197568 2.942 7.444 14.422 -1.3726 1.3651 0.3996 42223TIP3 H297569 3.019 7.573 14.405 0.9006 -0.0505 -0.5842 42224TIP3 OH297570 3.909 11.116 14.877 0.0214 -0.1097 0.1477 42224TIP3 H197571 3.895 11.025 14.851 0.9996 -0.5627 1.1213 42224TIP3 H297572 3.986 11.113 14.933 1.1311 1.5726 -1.2005 42225TIP3 OH297573 5.462 9.048 13.099 -0.0110 -0.0016 -0.6034 42225TIP3 H197574 5.471 9.024 13.006 1.6117 -1.0703 -0.2203 42225TIP3 H297575 5.506 8.977 13.146 0.8966 1.4680 0.8683 42226TIP3 OH297576 4.940 0.139 2.505 -0.3090 0.3882 -0.3299 42226TIP3 H197577 4.885 0.131 2.584 0.0366 -0.0073 -0.1204 42226TIP3 H297578 4.878 0.149 2.433 -0.6070 2.1656 0.1262 42227TIP3 OH297579 10.660 9.603 13.576 -0.0748 -0.3965 -0.0063 42227TIP3 H197580 10.711 9.599 13.657 -0.2978 0.4919 0.1908 42227TIP3 H297581 10.587 9.542 13.591 -0.8658 0.7486 1.0213 42228TIP3 OH297582 3.031 5.152 0.897 -0.0848 0.1391 -0.1809 42228TIP3 H197583 3.050 5.142 0.803 -2.7210 1.7384 -0.9985 42228TIP3 H297584 3.100 5.210 0.929 -0.2376 1.2084 -1.6491 42229TIP3 OH297585 3.945 10.778 15.315 -0.4790 0.3984 0.1182 42229TIP3 H197586 3.995 10.703 15.281 -0.1914 0.4006 0.5328 42229TIP3 H297587 3.992 10.805 15.393 -1.3931 0.1075 0.7805 42230TIP3 OH297588 3.398 7.441 2.159 -0.0525 0.0902 -0.8007 42230TIP3 H197589 3.362 7.391 2.085 -0.3971 -0.5811 -0.1907 42230TIP3 H297590 3.443 7.376 2.212 -1.8525 0.1010 0.8472 42231TIP3 OH297591 7.249 10.452 11.845 0.3182 0.5020 0.5442 42231TIP3 H197592 7.328 10.468 11.896 1.1309 -1.1123 -0.1469 42231TIP3 H297593 7.277 10.461 11.754 -0.3154 -0.0172 0.2879 42232TIP3 OH297594 0.845 2.664 11.081 -0.4671 -0.2747 0.0311 42232TIP3 H197595 0.774 2.726 11.098 -0.0355 0.2039 0.1380 42232TIP3 H297596 0.836 2.642 10.989 -0.4145 0.2326 -0.1012 42233TIP3 OH297597 6.513 5.420 10.153 0.6271 -0.2337 0.2792 42233TIP3 H197598 6.464 5.386 10.078 -0.0594 1.6200 -0.1706 42233TIP3 H297599 6.450 5.474 10.200 1.9158 1.2703 0.3596 42234TIP3 OH297600 8.659 6.658 12.618 -0.0633 -0.2233 0.4999 42234TIP3 H197601 8.753 6.639 12.625 -0.3393 -1.2838 1.6111 42234TIP3 H297602 8.655 6.749 12.590 1.3154 0.4768 2.3763 42235TIP3 OH297603 11.148 3.969 10.965 -0.2347 -0.4381 0.1917 42235TIP3 H197604 11.073 4.028 10.966 -1.4640 -1.8758 2.2139 42235TIP3 H297605 11.196 3.988 11.046 0.6175 -0.7048 -0.2278 42236TIP3 OH297606 9.911 11.926 2.956 -0.0901 -0.8550 -0.0162 42236TIP3 H197607 10.003 11.941 2.932 0.2581 -0.3372 1.5488 42236TIP3 H297608 9.880 11.864 2.890 0.7928 0.4775 -1.7772 42237TIP3 OH297609 6.059 8.272 10.946 0.1991 -0.3010 -0.3128 42237TIP3 H197610 6.012 8.257 11.028 -0.6518 1.9577 -0.3026 42237TIP3 H297611 6.150 8.252 10.966 0.1023 0.7380 1.3965 42238TIP3 OH297612 5.470 11.555 0.845 -0.6243 0.1722 0.0498 42238TIP3 H197613 5.503 11.473 0.808 0.1843 0.8497 -0.7637 42238TIP3 H297614 5.414 11.527 0.918 -0.3379 -1.0952 -0.1871 42239TIP3 OH297615 4.991 2.322 2.897 -0.2611 -0.1360 0.2472 42239TIP3 H197616 4.979 2.235 2.860 -1.5966 -0.3025 1.0158 42239TIP3 H297617 4.933 2.324 2.973 -0.8578 1.6974 -0.2069 42240TIP3 OH297618 3.725 0.648 10.552 0.3466 -0.1946 0.0807 42240TIP3 H197619 3.643 0.602 10.568 1.3385 -1.8451 0.7274 42240TIP3 H297620 3.748 0.625 10.462 -0.3285 1.0050 -0.4120 42241TIP3 OH297621 2.445 3.253 10.469 -0.6434 0.0379 0.3093 42241TIP3 H197622 2.466 3.322 10.533 -0.5902 -0.3577 0.7283 42241TIP3 H297623 2.492 3.279 10.390 0.7462 -0.3769 0.9663 42242TIP3 OH297624 4.277 9.848 3.536 0.0031 -0.0967 0.3186 42242TIP3 H197625 4.271 9.901 3.615 1.4209 -1.1940 1.2276 42242TIP3 H297626 4.348 9.889 3.486 1.3707 -1.2822 1.2060 42243TIP3 OH297627 5.119 10.338 4.615 -0.4625 0.2262 -0.0115 42243TIP3 H197628 5.153 10.362 4.529 -0.6732 -1.6260 -0.6724 42243TIP3 H297629 5.184 10.276 4.650 -0.1802 1.2485 1.3523 42244TIP3 OH297630 1.839 1.755 0.671 -0.1273 0.2061 -1.2921 42244TIP3 H197631 1.868 1.731 0.759 1.1540 0.7304 -1.5530 42244TIP3 H297632 1.859 1.678 0.617 -0.6660 -0.0119 -1.1956 42245TIP3 OH297633 1.043 3.595 6.292 0.1307 -0.4643 -0.1173 42245TIP3 H197634 1.116 3.582 6.232 -0.0954 -0.4461 -0.3993 42245TIP3 H297635 0.998 3.510 6.294 0.2104 -0.4993 0.1197 42246TIP3 OH297636 0.188 5.235 4.436 0.5047 -0.1260 0.0899 42246TIP3 H197637 0.244 5.181 4.381 -0.6351 -2.1732 0.8114 42246TIP3 H297638 0.111 5.253 4.382 -1.0501 -2.9333 1.1373 42247TIP3 OH297639 0.730 3.969 2.209 0.4315 -0.3160 -0.0839 42247TIP3 H197640 0.694 3.889 2.249 -1.5254 -0.0647 -1.2026 42247TIP3 H297641 0.660 4.034 2.219 1.3065 0.7587 -0.7300 42248TIP3 OH297642 7.044 4.742 13.608 0.3408 -0.7661 -0.5017 42248TIP3 H197643 7.031 4.834 13.589 -0.4587 -0.9887 -1.0594 42248TIP3 H297644 7.129 4.720 13.568 0.0552 -0.5205 -1.2426 42249TIP3 OH297645 9.536 0.325 11.775 0.0019 0.2533 -0.2233 42249TIP3 H197646 9.496 0.410 11.790 1.5888 1.0327 -0.1601 42249TIP3 H297647 9.465 0.269 11.744 -1.1196 1.5204 0.0161 42250TIP3 OH297648 8.111 2.540 3.591 0.1589 0.1197 -0.0729 42250TIP3 H197649 8.180 2.596 3.627 0.4707 0.0821 -0.6035 42250TIP3 H297650 8.064 2.596 3.530 1.5835 -0.6408 -1.9735 42251TIP3 OH297651 5.530 2.156 2.831 0.1667 -0.3076 -0.3523 42251TIP3 H197652 5.616 2.113 2.833 0.7621 0.8195 -0.8892 42251TIP3 H297653 5.467 2.084 2.840 1.1291 -1.3009 -1.2498 42252TIP3 OH297654 10.784 2.787 12.733 0.2127 0.0361 -0.1954 42252TIP3 H197655 10.713 2.845 12.706 -1.1393 -1.4945 -0.0753 42252TIP3 H297656 10.836 2.840 12.793 -0.5616 1.3300 -0.6017 42253TIP3 OH297657 1.745 2.712 14.442 0.6532 0.4485 0.2745 42253TIP3 H197658 1.786 2.735 14.359 1.9684 -1.7265 0.2381 42253TIP3 H297659 1.811 2.731 14.509 0.2390 0.5812 0.6564 42254TIP3 OH297660 3.231 0.648 10.825 -0.5291 0.0104 -0.0064 42254TIP3 H197661 3.325 0.644 10.842 -0.4347 -2.6250 -0.6913 42254TIP3 H297662 3.192 0.588 10.889 -1.5436 -0.2152 -0.8023 42255TIP3 OH297663 6.631 5.084 11.687 -0.2694 -0.0259 0.1161 42255TIP3 H197664 6.610 5.089 11.594 -3.0276 0.4188 0.6781 42255TIP3 H297665 6.563 5.135 11.730 0.1388 -1.3351 2.4920 42256TIP3 OH297666 2.211 11.249 10.738 0.5826 0.2356 -0.0637 42256TIP3 H197667 2.255 11.334 10.739 -0.6031 0.8723 0.1815 42256TIP3 H297668 2.122 11.268 10.707 -0.6675 -0.3815 2.8204 42257TIP3 OH297669 8.734 0.402 3.540 0.2680 0.4865 0.6114 42257TIP3 H197670 8.782 0.457 3.478 -0.1541 -1.0474 -1.1710 42257TIP3 H297671 8.786 0.321 3.545 -0.0892 0.3088 1.7146 42258TIP3 OH297672 4.776 8.824 15.179 -0.0624 -0.6321 0.5879 42258TIP3 H197673 4.709 8.794 15.241 1.4859 -1.6628 1.8639 42258TIP3 H297674 4.858 8.817 15.228 0.9727 0.7377 -0.8613 42259TIP3 OH297675 11.072 11.311 10.790 0.0204 -0.1120 0.0067 42259TIP3 H197676 11.016 11.244 10.752 1.8149 -1.2565 -0.7586 42259TIP3 H297677 11.073 11.291 10.884 0.3176 -1.0255 -0.1776 42260TIP3 OH297678 11.581 9.851 8.935 -0.3270 -0.4494 0.1298 42260TIP3 H197679 11.652 9.786 8.934 -0.0085 -0.1576 1.5202 42260TIP3 H297680 11.519 9.817 9.000 -0.9255 -0.1339 -0.2646 42261TIP3 OH297681 4.020 4.566 13.018 0.0171 -0.3876 0.3957 42261TIP3 H197682 4.074 4.582 12.942 -0.1258 -0.1003 0.3535 42261TIP3 H297683 4.023 4.471 13.030 -3.4332 -1.0867 -2.5786 42262TIP3 OH297684 2.514 9.239 0.473 0.2572 -0.5522 0.5412 42262TIP3 H197685 2.587 9.194 0.515 1.8107 0.3665 -1.0552 42262TIP3 H297686 2.551 9.321 0.441 -1.7371 0.4184 0.5405 42263TIP3 OH297687 0.307 1.886 2.568 -0.4589 0.2298 0.0112 42263TIP3 H197688 0.388 1.849 2.534 -0.5943 -1.9524 1.7917 42263TIP3 H297689 0.334 1.936 2.645 -0.6999 0.3512 0.0167 42264TIP3 OH297690 3.748 2.266 12.968 0.5888 0.1102 -0.8991 42264TIP3 H197691 3.754 2.362 12.975 -2.3510 0.3478 -0.0952 42264TIP3 H297692 3.665 2.251 12.923 0.4490 -2.0654 -0.0383 42265TIP3 OH297693 9.802 0.757 10.941 -0.5871 0.4365 -0.1446 42265TIP3 H197694 9.841 0.808 11.011 -2.0608 1.1570 0.1853 42265TIP3 H297695 9.877 0.714 10.898 0.2953 -0.5359 2.2282 42266TIP3 OH297696 5.775 1.454 11.962 -0.0561 -1.0834 0.1839 42266TIP3 H197697 5.694 1.422 12.003 2.1840 -2.5720 3.9100 42266TIP3 H297698 5.838 1.383 11.974 1.7310 -0.2782 -3.2646 42267TIP3 OH297699 7.316 1.362 4.699 0.1164 -0.5746 -0.7232 42267TIP3 H197700 7.284 1.287 4.648 -1.2603 -0.7163 0.2768 42267TIP3 H297701 7.411 1.349 4.704 0.1171 -1.2827 -2.0553 42268TIP3 OH297702 6.032 2.142 0.221 -0.2636 -0.0165 0.2730 42268TIP3 H197703 5.976 2.066 0.203 -0.7918 -0.0887 1.9433 42268TIP3 H297704 6.099 2.140 0.154 -1.9447 -0.2572 -1.4998 42269TIP3 OH297705 11.015 10.074 1.657 -0.0007 -0.1829 -0.2154 42269TIP3 H197706 11.107 10.069 1.683 -0.1743 0.0501 0.4571 42269TIP3 H297707 10.978 10.143 1.713 -1.4144 -2.6343 2.0843 42270TIP3 OH297708 0.197 1.902 13.101 0.5276 -0.0711 -0.2560 42270TIP3 H197709 0.177 1.943 13.186 -1.3037 -1.8630 0.2590 42270TIP3 H297710 0.111 1.891 13.059 1.1153 -1.8286 -1.0707 42271TIP3 OH297711 6.055 3.187 14.032 -0.0583 -0.4649 -0.0464 42271TIP3 H197712 6.008 3.104 14.019 2.3783 -2.2489 1.5961 42271TIP3 H297713 6.135 3.177 13.980 -0.2572 1.4194 -0.7747 42272TIP3 OH297714 2.010 0.206 13.478 0.1864 0.1413 0.4294 42272TIP3 H197715 1.972 0.144 13.416 -3.1020 1.5804 0.7873 42272TIP3 H297716 2.067 0.153 13.535 -0.9231 -2.1402 -0.4937 42273TIP3 OH297717 6.934 0.844 13.888 0.3130 -0.2750 0.0590 42273TIP3 H197718 6.910 0.937 13.882 0.3024 -0.3633 -2.3952 42273TIP3 H297719 6.873 0.808 13.953 -0.8588 1.0995 -0.2246 42274TIP3 OH297720 7.644 11.628 3.744 -0.0366 0.1900 -0.3584 42274TIP3 H197721 7.663 11.674 3.826 -1.6949 0.9930 -0.3941 42274TIP3 H297722 7.557 11.658 3.718 0.1354 -0.6073 -2.0433 42275TIP3 OH297723 1.005 1.248 15.256 -0.0598 -0.7285 0.2925 42275TIP3 H197724 1.035 1.305 15.185 0.9860 -0.8022 0.6662 42275TIP3 H297725 0.999 1.161 15.217 -0.3982 -0.6004 0.0572 42276TIP3 OH297726 4.758 10.790 10.475 -0.4915 -0.3705 0.2080 42276TIP3 H197727 4.680 10.840 10.454 -0.0031 -0.8139 -3.2071 42276TIP3 H297728 4.787 10.753 10.392 3.0804 -0.6706 1.3811 42277TIP3 OH297729 3.211 6.924 2.256 0.5024 0.3145 0.8956 42277TIP3 H197730 3.196 6.946 2.163 1.2057 -2.0992 0.1451 42277TIP3 H297731 3.198 7.007 2.302 -2.9038 1.0257 -0.9911 42278TIP3 OH297732 10.498 10.657 2.394 -1.2448 0.1885 -0.4124 42278TIP3 H197733 10.405 10.672 2.376 -1.3249 -1.1410 -1.1831 42278TIP3 H297734 10.528 10.602 2.322 0.1177 0.4928 -0.0976 42279TIP3 OH297735 8.059 12.088 3.122 0.0769 -0.4070 -0.4410 42279TIP3 H197736 8.137 0.008 3.088 -0.5193 1.6302 0.6024 42279TIP3 H297737 8.083 11.996 3.125 2.7076 0.1892 0.4202 42280TIP3 OH297738 3.828 10.383 0.697 -0.0724 0.6149 -0.1837 42280TIP3 H197739 3.769 10.458 0.705 -1.4808 -0.5030 0.2543 42280TIP3 H297740 3.914 10.418 0.721 -0.7375 2.0279 0.2544 42281TIP3 OH297741 7.258 5.148 13.862 -0.7347 0.2424 0.8532 42281TIP3 H197742 7.332 5.119 13.914 0.3530 0.5161 -0.4902 42281TIP3 H297743 7.292 5.222 13.811 -1.2932 -0.9569 -1.3545 42282TIP3 OH297744 7.031 9.403 9.790 -0.0501 0.4900 0.2612 42282TIP3 H197745 7.104 9.420 9.731 0.3016 -2.1900 -0.1819 42282TIP3 H297746 7.015 9.309 9.783 -4.9507 1.1815 -1.2960 42283TIP3 OH297747 2.108 1.654 0.247 -1.0716 0.1281 0.1178 42283TIP3 H197748 2.199 1.683 0.239 -0.9952 0.4022 1.7284 42283TIP3 H297749 2.077 1.648 0.156 0.5743 -0.0754 -0.4686 42284TIP3 OH297750 7.341 1.162 9.993 0.0841 -0.2554 -0.3742 42284TIP3 H197751 7.263 1.107 10.001 -1.0334 1.3584 0.5333 42284TIP3 H297752 7.345 1.209 10.077 1.3350 0.5887 -0.8835 42285TIP3 OH297753 11.287 4.332 2.266 -0.0434 -0.9874 -0.1494 42285TIP3 H197754 11.364 4.346 2.321 0.0130 1.8104 -0.8117 42285TIP3 H297755 11.321 4.313 2.179 -0.0517 0.0788 -0.4033 42286TIP3 OH297756 11.888 2.214 11.370 0.0305 -0.6466 0.7582 42286TIP3 H197757 11.891 2.118 11.370 0.5978 -0.6318 0.7372 42286TIP3 H297758 11.930 2.240 11.452 -0.4703 -0.4176 0.9515 42287TIP3 OH297759 12.105 6.965 2.271 -0.0315 -0.0152 -0.4379 42287TIP3 H197760 0.008 7.007 2.353 1.4209 -2.0562 0.2310 42287TIP3 H297761 12.011 6.949 2.281 -0.1012 0.8327 0.3278 42288TIP3 OH297762 9.360 4.635 11.626 0.1391 0.2959 0.5501 42288TIP3 H197763 9.374 4.690 11.703 -1.6070 -0.2930 1.3522 42288TIP3 H297764 9.267 4.648 11.605 0.7179 0.9326 -1.8704 42289TIP3 OH297765 3.992 10.092 0.142 0.2775 -0.7613 -0.6252 42289TIP3 H197766 4.019 10.089 0.050 1.6254 -0.5483 -0.2485 42289TIP3 H297767 3.969 10.183 0.157 -4.0907 -1.4320 -1.8403 42290TIP3 OH297768 11.212 8.083 12.582 -0.5879 0.1420 -0.5656 42290TIP3 H197769 11.134 8.122 12.620 0.5719 1.4947 0.5349 42290TIP3 H297770 11.279 8.151 12.589 0.7179 -0.9923 -1.4221 42291TIP3 OH297771 7.624 5.769 10.732 -0.8313 0.5360 -0.3815 42291TIP3 H197772 7.607 5.691 10.786 0.1087 -0.6100 -1.6609 42291TIP3 H297773 7.571 5.838 10.772 -0.3708 -0.3197 1.8209 42292TIP3 OH297774 6.799 6.468 13.868 0.0414 0.1115 -0.0416 42292TIP3 H197775 6.776 6.387 13.914 0.2523 0.3301 0.4464 42292TIP3 H297776 6.852 6.517 13.930 -0.9725 1.1166 0.0683 42293TIP3 OH297777 8.188 3.268 11.303 -0.6905 0.4444 0.3121 42293TIP3 H197778 8.132 3.236 11.232 2.2097 -1.1713 -1.4566 42293TIP3 H297779 8.193 3.194 11.364 1.3341 -0.4099 -0.7951 42294TIP3 OH297780 10.239 10.894 13.207 -0.1465 0.5456 -0.4524 42294TIP3 H197781 10.268 10.804 13.223 1.7806 1.2681 0.3368 42294TIP3 H297782 10.190 10.889 13.125 -0.2034 -1.2363 -0.3469 42295TIP3 OH297783 7.423 2.488 15.088 -0.5411 0.0954 0.6384 42295TIP3 H197784 7.404 2.412 15.143 0.8451 -1.1572 -0.5086 42295TIP3 H297785 7.407 2.458 14.998 0.0961 1.1414 0.1485 42296TIP3 OH297786 4.659 4.826 15.201 -0.3155 0.5345 -0.1749 42296TIP3 H197787 4.715 4.841 15.125 -0.3625 1.4875 -0.0384 42296TIP3 H297788 4.701 4.755 15.249 -0.3051 -0.1010 -1.1080 42297TIP3 OH297789 9.633 1.865 9.408 0.7129 -0.2652 0.4364 42297TIP3 H197790 9.628 1.929 9.337 0.0126 -1.6926 -0.8824 42297TIP3 H297791 9.722 1.831 9.404 0.2243 -1.5161 -0.9209 42298TIP3 OH297792 4.339 5.479 12.822 -0.2295 0.3974 0.2888 42298TIP3 H197793 4.276 5.514 12.885 0.3069 2.3245 -0.1820 42298TIP3 H297794 4.292 5.478 12.739 -0.8320 -1.8423 0.5865 42299TIP3 OH297795 10.229 9.321 4.905 0.4710 -0.1236 -0.2791 42299TIP3 H197796 10.234 9.251 4.970 -1.8978 -0.1845 -0.0764 42299TIP3 H297797 10.319 9.329 4.871 1.9196 0.1149 3.1545 42300TIP3 OH297798 2.612 4.300 14.503 0.1302 0.4198 0.4608 42300TIP3 H197799 2.518 4.319 14.503 -0.1229 -0.6628 -0.8608 42300TIP3 H297800 2.639 4.313 14.594 -1.3468 0.5374 0.9157 42301TIP3 OH297801 1.301 4.670 13.271 -0.3677 0.1992 0.2772 42301TIP3 H197802 1.353 4.708 13.200 -0.8422 0.5155 0.0884 42301TIP3 H297803 1.340 4.584 13.287 -2.3341 -1.4391 -2.7422 42302TIP3 OH297804 11.003 2.213 11.722 0.0792 -0.0207 0.4819 42302TIP3 H197805 10.968 2.249 11.804 -1.6927 -0.7699 0.1109 42302TIP3 H297806 11.013 2.289 11.665 0.3776 0.3892 1.0790 42303TIP3 OH297807 9.925 10.138 10.433 0.1043 0.2334 -0.1660 42303TIP3 H197808 9.833 10.138 10.460 0.0944 2.0065 -0.1134 42303TIP3 H297809 9.962 10.217 10.472 1.1937 0.5253 -1.6841 42304TIP3 OH297810 8.859 4.241 1.069 -0.6980 -0.0673 0.1741 42304TIP3 H197811 8.949 4.228 1.041 -0.1219 -0.0606 1.9171 42304TIP3 H297812 8.844 4.335 1.060 0.0704 0.2077 1.4827 42305TIP3 OH297813 10.722 9.030 11.124 0.2064 -0.1337 0.2340 42305TIP3 H197814 10.707 8.936 11.130 -0.1352 -0.0653 0.4767 42305TIP3 H297815 10.734 9.059 11.214 -0.2108 0.1363 0.2064 42306TIP3 OH297816 10.992 4.593 2.570 0.0826 -0.1798 0.5345 42306TIP3 H197817 10.938 4.653 2.621 1.4205 0.2841 1.4655 42306TIP3 H297818 10.960 4.506 2.593 -3.0512 0.0535 -2.1196 42307TIP3 OH297819 10.317 4.374 4.467 0.6977 0.5423 0.1137 42307TIP3 H197820 10.369 4.335 4.537 0.7623 0.0646 -0.1939 42307TIP3 H297821 10.268 4.444 4.509 -0.7582 -0.9648 1.0515 42308TIP3 OH297822 10.964 3.724 4.607 0.2413 0.6380 -0.4616 42308TIP3 H197823 11.055 3.699 4.588 0.0230 1.3076 -2.6144 42308TIP3 H297824 10.972 3.804 4.660 0.9073 0.6778 -0.6110 42309TIP3 OH297825 11.430 7.735 5.750 -0.1570 0.9074 -0.0069 42309TIP3 H197826 11.526 7.735 5.755 -0.2076 2.1388 1.7857 42309TIP3 H297827 11.406 7.827 5.739 -1.1387 0.6761 0.1054 42310TIP3 OH297828 0.189 1.824 4.464 -0.3094 0.5537 0.0223 42310TIP3 H197829 0.153 1.778 4.540 0.6977 0.0518 0.2123 42310TIP3 H297830 0.117 1.878 4.432 -0.5433 1.3411 1.7826 42311TIP3 OH297831 11.120 10.090 0.827 0.4873 0.1791 0.4101 42311TIP3 H197832 11.202 10.124 0.862 0.9463 -0.9049 0.4129 42311TIP3 H297833 11.142 10.004 0.791 -0.8379 -0.5903 1.3102 42312TIP3 OH297834 9.860 8.102 13.288 -0.3447 0.6675 -0.0433 42312TIP3 H197835 9.809 8.143 13.358 0.1149 1.1425 0.0175 42312TIP3 H297836 9.798 8.044 13.245 -0.9478 1.2495 0.0201 42313TIP3 OH297837 8.304 4.238 2.620 -0.1402 0.0998 -0.6422 42313TIP3 H197838 8.368 4.257 2.689 -0.3199 0.8109 -0.6619 42313TIP3 H297839 8.243 4.311 2.623 0.4724 0.7289 -2.2655 42314TIP3 OH297840 11.998 9.373 15.435 0.7099 0.0967 0.0554 42314TIP3 H197841 12.070 9.375 15.372 0.4554 0.1185 -0.2394 42314TIP3 H297842 12.027 9.428 0.047 0.6744 0.7334 -0.4059 42315TIP3 OH297843 1.581 3.584 12.608 -0.0720 0.4752 -0.1632 42315TIP3 H197844 1.628 3.663 12.584 2.2441 -0.7126 0.2262 42315TIP3 H297845 1.561 3.541 12.524 -1.4830 1.4903 -0.3828 42316TIP3 OH297846 9.930 1.610 4.022 -0.0251 0.1301 -0.0837 42316TIP3 H197847 9.892 1.698 4.026 -1.5260 -0.5100 1.3629 42316TIP3 H297848 10.008 1.616 4.078 0.6060 0.8309 -1.0094 42317TIP3 OH297849 8.160 2.171 1.313 0.1573 -0.1149 -0.4106 42317TIP3 H197850 8.182 2.085 1.277 3.0781 0.2096 0.3404 42317TIP3 H297851 8.167 2.230 1.238 2.4828 0.0203 -0.1571 42318TIP3 OH297852 1.188 11.022 3.699 -0.3173 -0.3524 -0.6133 42318TIP3 H197853 1.230 11.103 3.669 0.7206 -0.1223 1.2889 42318TIP3 H297854 1.140 11.048 3.777 0.3428 -1.6185 0.2468 42319TIP3 OH297855 9.745 3.501 5.206 -0.7870 0.3529 -0.0984 42319TIP3 H197856 9.771 3.568 5.270 -1.0014 0.1387 0.2128 42319TIP3 H297857 9.686 3.443 5.254 2.0171 -2.1049 0.6654 42320TIP3 OH297858 7.420 11.745 3.683 0.7063 0.5890 0.9202 42320TIP3 H197859 7.357 11.802 3.728 -1.1373 0.0147 -0.7971 42320TIP3 H297860 7.390 11.744 3.592 1.2531 -2.3176 0.6912 42321TIP3 OH297861 5.388 11.842 3.681 -0.6706 -0.1984 0.0904 42321TIP3 H197862 5.390 11.885 3.767 -0.0938 -0.4421 0.2075 42321TIP3 H297863 5.317 11.885 3.634 0.2185 1.2493 0.0128 42322TIP3 OH297864 2.168 1.730 5.100 0.1216 0.1932 -0.2976 42322TIP3 H197865 2.238 1.790 5.124 2.0302 -0.2734 -3.9433 42322TIP3 H297866 2.090 1.785 5.090 0.4480 1.0756 1.7062 42323TIP3 OH297867 4.700 4.647 11.258 -0.1499 0.5466 0.2227 42323TIP3 H197868 4.788 4.673 11.284 0.2527 -2.0587 1.7778 42323TIP3 H297869 4.646 4.726 11.271 1.2940 1.2112 2.7248 42324TIP3 OH297870 6.558 6.642 11.240 -0.6241 0.0771 0.8117 42324TIP3 H197871 6.551 6.732 11.272 0.2118 -0.1776 1.7676 42324TIP3 H297872 6.528 6.588 11.313 -0.9451 -0.4292 0.3124 42325TIP3 OH297873 2.811 7.973 0.777 -0.0173 0.0477 -0.6794 42325TIP3 H197874 2.726 7.989 0.737 -0.5455 1.4145 0.9105 42325TIP3 H297875 2.818 8.038 0.846 2.4796 0.1921 -0.9788 42326TIP3 OH297876 6.507 7.490 11.498 0.4697 0.5653 -0.0222 42326TIP3 H197877 6.467 7.447 11.422 -1.5397 1.9754 0.1645 42326TIP3 H297878 6.494 7.429 11.570 -0.1323 0.3974 -0.2625 42327TIP3 OH297879 3.649 2.310 10.245 -0.5185 -0.3817 0.3519 42327TIP3 H197880 3.742 2.286 10.242 -0.5623 -0.5513 0.3554 42327TIP3 H297881 3.648 2.395 10.288 -0.1867 0.4866 -1.2489 42328TIP3 OH297882 11.809 8.599 4.573 0.1573 0.2977 0.4779 42328TIP3 H197883 11.897 8.567 4.592 0.9580 2.8564 1.4734 42328TIP3 H297884 11.819 8.648 4.492 -0.1072 1.4213 1.1112 42329TIP3 OH297885 3.588 3.629 1.932 -0.3347 0.1434 -0.2209 42329TIP3 H197886 3.514 3.568 1.929 -0.2446 0.0350 -0.2466 42329TIP3 H297887 3.548 3.714 1.951 -0.6891 0.4612 -2.1472 42330TIP3 OH297888 0.721 4.790 6.656 0.0476 0.2146 0.3462 42330TIP3 H197889 0.735 4.878 6.621 -0.0986 0.9004 1.9543 42330TIP3 H297890 0.809 4.753 6.663 0.3656 1.2188 2.0980 42331TIP3 OH297891 3.854 1.089 0.956 -0.0159 0.4754 0.0408 42331TIP3 H197892 3.906 1.025 1.005 0.0062 0.6484 0.2455 42331TIP3 H297893 3.775 1.041 0.931 -0.7407 0.7892 1.5581 42332TIP3 OH297894 4.249 11.613 13.562 0.2542 0.2987 -0.7843 42332TIP3 H197895 4.336 11.646 13.543 0.0940 -0.1389 -2.4069 42332TIP3 H297896 4.213 11.588 13.477 -1.1460 -0.2873 -0.0613 42333TIP3 OH297897 11.781 0.758 12.626 0.2624 -0.2677 -0.5765 42333TIP3 H197898 11.709 0.821 12.620 0.8223 0.2858 -1.9141 42333TIP3 H297899 11.771 0.702 12.550 0.8934 -0.5720 -0.4446 42334TIP3 OH297900 11.903 6.385 4.412 0.1900 0.0397 0.3891 42334TIP3 H197901 11.991 6.401 4.446 -0.4058 -1.0130 2.5820 42334TIP3 H297902 11.900 6.291 4.393 -0.2938 0.1700 -0.2362 42335TIP3 OH297903 1.825 8.766 5.068 -0.2865 0.0156 0.6053 42335TIP3 H197904 1.768 8.839 5.092 0.5380 0.3280 1.6823 42335TIP3 H297905 1.906 8.782 5.116 0.2492 -1.1081 0.1106 42336TIP3 OH297906 0.834 0.580 13.361 -0.4444 0.4133 0.0912 42336TIP3 H197907 0.833 0.553 13.453 2.9839 -1.3020 -0.1901 42336TIP3 H297908 0.917 0.629 13.351 -1.3785 1.7670 -1.8322 42337TIP3 OH297909 11.804 11.334 15.195 0.1303 0.2212 -0.6352 42337TIP3 H197910 11.887 11.293 15.220 -0.3656 -0.5490 -0.1862 42337TIP3 H297911 11.813 11.425 15.223 0.6325 0.0222 -0.1128 42338TIP3 OH297912 7.311 0.104 14.947 0.5008 0.2787 -0.1558 42338TIP3 H197913 7.218 0.092 14.966 0.1989 1.5320 -0.7057 42338TIP3 H297914 7.349 0.017 14.955 -0.2666 0.1054 2.4410 42339TIP3 OH297915 11.112 7.935 10.585 0.4356 0.0385 -0.8688 42339TIP3 H197916 11.106 7.887 10.503 -0.2370 0.8839 -1.3296 42339TIP3 H297917 11.098 8.027 10.561 -2.2291 0.0957 0.4572 42340TIP3 OH297918 9.049 8.395 2.893 -0.4096 0.1642 0.5140 42340TIP3 H197919 9.098 8.330 2.843 -1.0247 -0.9660 1.3358 42340TIP3 H297920 9.117 8.453 2.929 0.1100 0.3229 -0.6637 42341TIP3 OH297921 3.598 2.732 5.333 -0.8226 0.5753 0.1801 42341TIP3 H197922 3.674 2.700 5.284 -1.0908 0.9115 -0.4804 42341TIP3 H297923 3.596 2.826 5.313 -2.7086 0.2181 -1.6891 42342TIP3 OH297924 8.116 4.988 11.466 -0.4988 -0.0093 0.2648 42342TIP3 H197925 8.138 5.077 11.438 1.6221 -0.3465 0.7006 42342TIP3 H297926 8.130 4.934 11.389 -1.0893 -0.0793 0.1997 42343TIP3 OH297927 10.582 3.536 10.367 -0.2851 0.1266 0.1199 42343TIP3 H197928 10.510 3.506 10.422 -1.2168 0.1967 -1.0280 42343TIP3 H297929 10.540 3.575 10.291 0.9553 1.2263 -0.0405 42344TIP3 OH297930 7.770 11.359 1.078 -0.2418 0.1872 0.2010 42344TIP3 H197931 7.758 11.376 1.172 -3.0725 -1.4770 0.2638 42344TIP3 H297932 7.727 11.275 1.063 0.4592 0.2197 -2.5567 42345TIP3 OH297933 10.119 11.067 9.940 0.4670 0.0485 0.4466 42345TIP3 H197934 10.087 11.148 9.980 -3.1291 0.0740 -2.0328 42345TIP3 H297935 10.048 11.004 9.951 0.1273 -0.5778 -3.6900 42346TIP3 OH297936 3.542 4.021 1.812 -0.2105 -0.4913 -0.3014 42346TIP3 H197937 3.514 3.972 1.890 0.5628 0.9809 0.9479 42346TIP3 H297938 3.614 3.969 1.776 -0.2198 -0.9194 0.2830 42347TIP3 OH297939 0.868 4.912 3.364 -0.0237 0.5134 -0.4470 42347TIP3 H197940 0.914 4.855 3.425 -0.9174 0.4106 0.1603 42347TIP3 H297941 0.929 4.983 3.345 -0.1624 1.2223 1.5624 42348TIP3 OH297942 4.768 0.421 14.045 0.0620 0.0231 0.0513 42348TIP3 H197943 4.774 0.342 13.991 -0.9611 0.0481 -0.1237 42348TIP3 H297944 4.676 0.447 14.039 0.7280 2.4170 -1.5765 42349TIP3 OH297945 7.659 10.566 1.104 -0.0644 -0.1838 -0.1523 42349TIP3 H197946 7.596 10.591 1.036 0.8007 0.8767 -0.5858 42349TIP3 H297947 7.629 10.612 1.182 0.3793 0.6234 -0.4512 42350TIP3 OH297948 4.105 1.627 4.325 0.4009 0.5519 -0.4149 42350TIP3 H197949 4.104 1.719 4.351 0.7458 -0.1402 2.3452 42350TIP3 H297950 4.084 1.579 4.405 1.1682 -1.8346 -1.5464 42351TIP3 OH297951 8.230 3.065 11.485 0.1466 -0.4386 -0.2599 42351TIP3 H197952 8.297 3.077 11.553 -0.9270 -1.5482 1.0682 42351TIP3 H297953 8.192 2.979 11.504 -1.1142 -0.1779 -1.4441 42352TIP3 OH297954 6.491 10.886 10.698 -0.3715 0.0691 0.0811 42352TIP3 H197955 6.528 10.920 10.779 -0.8021 -0.0418 0.3317 42352TIP3 H297956 6.566 10.853 10.649 -0.2751 -1.8928 1.3969 42353TIP3 OH297957 10.996 8.179 13.828 -0.0076 -0.2564 0.8909 42353TIP3 H197958 11.064 8.246 13.820 0.2309 -0.6167 -0.2880 42353TIP3 H297959 10.924 8.223 13.873 0.7329 0.3321 1.5226 42354TIP3 OH297960 3.795 8.230 12.035 0.2111 0.4309 0.5197 42354TIP3 H197961 3.774 8.136 12.038 0.3016 0.4011 0.1963 42354TIP3 H297962 3.861 8.238 11.967 -1.5691 1.0718 -1.2110 42355TIP3 OH297963 4.125 0.334 12.833 0.2598 0.1117 -0.1602 42355TIP3 H197964 4.167 0.260 12.879 0.5948 1.5776 2.0466 42355TIP3 H297965 4.160 0.329 12.744 1.5121 -1.4485 0.3620 42356TIP3 OH297966 4.033 3.592 4.500 0.1327 0.0413 -0.6834 42356TIP3 H197967 4.025 3.528 4.570 1.4252 1.7961 1.1700 42356TIP3 H297968 4.042 3.539 4.420 -2.5053 -2.0318 0.2115 42357TIP3 OH297969 4.026 11.133 11.651 0.0327 -0.2957 -0.3006 42357TIP3 H197970 4.081 11.101 11.723 -0.4462 -0.9894 -0.2395 42357TIP3 H297971 3.937 11.116 11.679 -0.2536 1.0606 -0.2955 42358TIP3 OH297972 6.717 5.080 0.197 0.4797 0.4154 -0.1689 42358TIP3 H197973 6.797 5.086 0.250 0.1883 -2.0143 0.6953 42358TIP3 H297974 6.676 4.999 0.226 -0.0336 -0.7576 -3.7023 42359TIP3 OH297975 11.224 10.564 13.579 0.1375 0.6292 0.0789 42359TIP3 H197976 11.230 10.609 13.663 -1.4965 0.5195 0.2790 42359TIP3 H297977 11.158 10.613 13.530 -0.4797 -0.5646 -0.3179 42360TIP3 OH297978 3.640 5.718 14.155 0.0829 0.2260 0.1473 42360TIP3 H197979 3.607 5.753 14.238 1.0670 0.5968 0.3902 42360TIP3 H297980 3.730 5.750 14.149 0.1894 -0.2208 -0.8226 42361TIP3 OH297981 5.914 8.182 11.170 0.3912 0.2077 -0.4200 42361TIP3 H197982 5.842 8.229 11.127 -1.2520 -1.1076 0.7432 42361TIP3 H297983 5.948 8.245 11.234 0.1225 0.7661 -0.8131 42362TIP3 OH297984 8.023 11.668 2.136 0.0075 0.2891 0.0082 42362TIP3 H197985 7.955 11.610 2.102 0.8670 0.3027 -1.8941 42362TIP3 H297986 8.018 11.658 2.231 -1.0261 -1.5634 -0.1911 42363TIP3 OH297987 9.613 7.199 0.096 0.0381 0.4907 -0.1761 42363TIP3 H197988 9.559 7.178 0.020 2.7988 -1.2625 -1.8595 42363TIP3 H297989 9.587 7.137 0.163 -0.6296 0.2549 -0.6461 42364TIP3 OH297990 8.714 3.352 10.505 0.5372 0.2735 0.4490 42364TIP3 H197991 8.644 3.399 10.459 -0.0836 -0.1254 0.9658 42364TIP3 H297992 8.687 3.353 10.597 0.4395 -1.1938 0.4663 42365TIP3 OH297993 5.829 6.215 0.806 -0.5553 -0.2557 -0.6840 42365TIP3 H197994 5.749 6.245 0.763 -0.4754 -1.1494 -1.5015 42365TIP3 H297995 5.822 6.247 0.896 -2.4552 -1.4082 -0.3701 42366TIP3 OH297996 10.146 1.257 3.437 0.3659 -0.1421 -0.0246 42366TIP3 H197997 10.180 1.202 3.508 0.9155 2.5945 1.9938 42366TIP3 H297998 10.187 1.222 3.358 1.2889 -2.0794 1.2216 42367TIP3 OH297999 9.077 0.365 15.207 0.0036 0.0393 -0.3113 42367TIP3 H198000 9.002 0.325 15.164 0.9312 -1.4804 -0.5872 42367TIP3 H298001 9.143 0.375 15.138 0.3997 0.4616 0.1147 42368TIP3 OH298002 10.778 4.811 3.157 -0.0077 0.1005 -0.1368 42368TIP3 H198003 10.869 4.834 3.139 0.9714 -2.3343 1.3048 42368TIP3 H298004 10.758 4.741 3.095 0.0715 -1.2937 1.3429 42369TIP3 OH298005 3.146 10.058 0.113 0.5323 -0.0036 0.7974 42369TIP3 H198006 3.166 9.980 0.165 -0.3860 -0.8801 -0.1171 42369TIP3 H298007 3.232 10.091 0.086 0.9984 0.0699 2.2421 42370TIP3 OH298008 3.670 5.943 14.942 -0.8169 -0.7582 -0.6135 42370TIP3 H198009 3.598 5.926 15.003 -1.1748 0.3112 -0.7285 42370TIP3 H298010 3.746 5.956 14.998 -0.8151 -1.3384 -0.4697 42371TIP3 OH298011 7.785 9.100 14.693 -0.1259 0.1132 -0.0602 42371TIP3 H198012 7.851 9.160 14.657 0.9037 -0.7047 0.4271 42371TIP3 H298013 7.746 9.149 14.766 -0.5702 0.8695 -0.7892 42372TIP3 OH298014 8.399 4.987 0.068 -0.0531 0.3061 0.1838 42372TIP3 H198015 8.473 5.045 0.086 0.0173 -0.3479 2.1968 42372TIP3 H298016 8.342 5.039 0.010 1.4014 1.2386 -0.4728 42373TIP3 OH298017 10.714 7.331 13.950 0.5613 0.3949 0.2931 42373TIP3 H198018 10.656 7.406 13.943 0.3836 0.2401 0.0796 42373TIP3 H298019 10.802 7.367 13.940 0.5041 0.6337 0.6458 42374TIP3 OH298020 9.051 5.853 15.232 -0.0143 0.5095 -0.7908 42374TIP3 H198021 9.084 5.940 15.255 0.5237 0.2417 -0.5256 42374TIP3 H298022 8.961 5.853 15.262 0.7643 0.0359 1.8008 42375TIP3 OH298023 6.532 8.820 10.806 0.2869 -0.3489 0.0830 42375TIP3 H198024 6.569 8.732 10.795 1.2199 0.1848 -1.4341 42375TIP3 H298025 6.441 8.812 10.780 1.0164 -0.3761 -2.7913 42376TIP3 OH298026 0.443 1.267 9.926 0.8587 0.2953 0.0327 42376TIP3 H198027 0.358 1.227 9.906 0.7773 0.1554 0.6501 42376TIP3 H298028 0.486 1.276 9.841 0.2323 0.3461 -0.2798 42377TIP3 OH298029 5.878 11.923 5.686 0.0965 -0.1853 0.1286 42377TIP3 H198030 5.933 11.997 5.662 -0.3779 0.4436 0.9430 42377TIP3 H298031 5.845 11.944 5.773 -1.2493 -0.6360 -0.2384 42378TIP3 OH298032 0.628 0.739 13.302 -0.3258 0.5722 0.1737 42378TIP3 H198033 0.709 0.692 13.282 -0.1389 1.5248 -1.4666 42378TIP3 H298034 0.571 0.673 13.343 0.6266 -0.5594 -0.2762 42379TIP3 OH298035 1.892 5.911 6.112 -0.2781 -0.7202 0.2419 42379TIP3 H198036 1.837 5.834 6.095 0.5502 -1.7173 1.7891 42379TIP3 H298037 1.875 5.932 6.204 2.6136 -1.6991 1.0896 42380TIP3 OH298038 5.008 4.315 3.373 -0.1135 -0.4933 -0.2261 42380TIP3 H198039 4.969 4.345 3.455 0.5337 -2.2039 0.7611 42380TIP3 H298040 5.062 4.240 3.398 2.8184 0.9660 -1.7145 42381TIP3 OH298041 9.733 10.193 12.103 0.2024 0.1675 0.0422 42381TIP3 H198042 9.814 10.152 12.131 -0.3539 -1.4671 -0.6484 42381TIP3 H298043 9.670 10.173 12.172 -0.0356 -0.0442 -0.2310 42382TIP3 OH298044 1.678 7.336 3.543 -0.3399 0.1301 -0.2154 42382TIP3 H198045 1.672 7.289 3.627 -0.0056 2.0078 0.9049 42382TIP3 H298046 1.596 7.317 3.499 -2.0921 1.9012 2.0799 42383TIP3 OH298047 7.102 2.148 0.150 0.0897 -0.0645 -0.8511 42383TIP3 H198048 7.155 2.112 0.220 -0.8965 0.8254 0.4087 42383TIP3 H298049 7.161 2.206 0.102 -0.2085 2.9775 2.0955 42384TIP3 OH298050 8.625 11.816 5.105 -0.1169 0.1124 -0.2070 42384TIP3 H198051 8.711 11.806 5.146 0.0442 1.0282 -0.3121 42384TIP3 H298052 8.563 11.800 5.176 0.1422 0.1676 0.0316 42385TIP3 OH298053 10.676 9.085 2.402 -0.1127 0.4267 -0.2841 42385TIP3 H198054 10.644 9.029 2.331 -0.1990 0.5667 -0.3555 42385TIP3 H298055 10.660 9.034 2.481 -1.4972 0.9166 -0.2164 42386TIP3 OH298056 3.107 4.413 13.789 0.3542 -0.1912 -0.5649 42386TIP3 H198057 3.050 4.395 13.864 -0.2429 -0.9375 -1.1718 42386TIP3 H298058 3.077 4.498 13.756 1.0904 0.4869 0.4406 42387TIP3 OH298059 5.580 6.333 12.100 0.1942 -0.7347 0.1142 42387TIP3 H198060 5.667 6.308 12.067 0.6375 -2.0849 2.1026 42387TIP3 H298061 5.541 6.251 12.128 -1.5762 -0.0750 -0.3370 42388TIP3 OH298062 3.262 9.833 2.581 0.3976 0.3455 0.0711 42388TIP3 H198063 3.233 9.911 2.629 -0.6618 1.0984 -1.6682 42388TIP3 H298064 3.206 9.831 2.503 -1.1318 -3.3838 1.0381 42389TIP3 OH298065 11.502 3.929 1.312 0.1714 -0.2515 0.1511 42389TIP3 H198066 11.425 3.982 1.334 1.3424 0.8081 1.9202 42389TIP3 H298067 11.474 3.876 1.238 -1.1316 2.7119 -1.6575 42390TIP3 OH298068 9.769 10.895 13.199 -0.1116 -0.4845 -0.0114 42390TIP3 H198069 9.829 10.949 13.251 0.6936 -1.9684 0.6674 42390TIP3 H298070 9.686 10.900 13.246 0.0805 -0.2219 0.3102 42391TIP3 OH298071 10.707 8.104 11.979 0.5562 0.4757 -0.1021 42391TIP3 H198072 10.686 8.019 11.942 -0.1350 0.6740 -0.1843 42391TIP3 H298073 10.799 8.119 11.956 0.4210 0.1545 -0.8682 42392TIP3 OH298074 5.895 2.717 5.125 0.2553 0.2164 -0.0147 42392TIP3 H198075 5.914 2.763 5.207 0.8174 1.0021 -0.5645 42392TIP3 H298076 5.916 2.625 5.143 -0.7043 0.1877 1.0523 42393TIP3 OH298077 1.175 3.842 3.325 -0.1738 0.0483 -0.4604 42393TIP3 H198078 1.122 3.910 3.282 -0.2893 1.0758 1.2241 42393TIP3 H298079 1.113 3.771 3.343 -0.5681 0.4482 -0.2122 42394TIP3 OH298080 1.256 7.831 3.626 -0.1431 -0.4547 -0.3294 42394TIP3 H198081 1.303 7.905 3.666 3.4364 -1.5340 -2.1726 42394TIP3 H298082 1.213 7.869 3.549 0.3147 -0.0107 -0.3714 42395TIP3 OH298083 3.944 9.242 10.379 -0.4396 0.2817 0.0366 42395TIP3 H198084 4.021 9.186 10.374 -2.6147 -2.9903 0.3889 42395TIP3 H298085 3.957 9.294 10.459 -0.6273 -3.7255 2.9526 42396TIP3 OH298086 7.291 11.943 12.717 0.0125 0.0472 0.0499 42396TIP3 H198087 7.206 11.985 12.718 -1.1147 -2.0024 2.3922 42396TIP3 H298088 7.273 11.852 12.692 1.7785 -0.0769 -1.0049 42397TIP3 OH298089 7.581 1.425 3.233 -0.1551 0.3273 -0.2920 42397TIP3 H198090 7.504 1.415 3.289 0.1013 0.6666 0.1164 42397TIP3 H298091 7.635 1.348 3.251 -0.1745 0.3269 -0.2374 42398TIP3 OH298092 10.795 0.966 3.135 -0.1942 -0.8235 -0.3669 42398TIP3 H198093 10.711 0.945 3.094 -0.5558 0.6989 -0.4685 42398TIP3 H298094 10.833 1.034 3.079 0.6699 -0.8284 0.1986 42399TIP3 OH298095 11.844 6.353 2.384 0.2178 -0.5111 0.1785 42399TIP3 H198096 11.830 6.424 2.448 -0.1720 -0.6189 0.2158 42399TIP3 H298097 11.910 6.388 2.324 1.6634 -0.9469 1.4618 42400TIP3 OH298098 1.103 0.077 14.511 -0.0679 0.4145 0.2836 42400TIP3 H198099 1.043 0.103 14.441 0.8139 2.4351 0.1991 42400TIP3 H298100 1.154 0.005 14.475 -0.8734 0.2054 -0.4634 42401TIP3 OH298101 9.561 6.431 13.612 0.2882 -0.1890 -0.0158 42401TIP3 H198102 9.595 6.450 13.524 -0.8865 0.9709 -0.2524 42401TIP3 H298103 9.545 6.517 13.651 -1.7203 -0.6680 0.3109 42402TIP3 OH298104 7.506 8.309 9.305 0.4886 0.0390 0.3880 42402TIP3 H198105 7.411 8.321 9.301 0.4938 -0.1653 -0.6103 42402TIP3 H298106 7.518 8.227 9.354 0.1752 0.3211 0.9429 42403TIP3 OH298107 7.916 10.708 1.380 0.3508 0.5378 0.3620 42403TIP3 H198108 7.827 10.675 1.387 1.3095 -2.4872 -0.0837 42403TIP3 H298109 7.944 10.719 1.471 0.0698 -0.2685 0.5601 42404TIP3 OH298110 8.831 1.205 2.572 -0.1134 -0.2714 0.2618 42404TIP3 H198111 8.813 1.119 2.610 1.1760 -0.5565 0.2600 42404TIP3 H298112 8.763 1.216 2.505 0.3499 -1.7838 -0.5014 42405TIP3 OH298113 5.657 7.391 13.052 -0.7411 -0.0852 -0.4957 42405TIP3 H198114 5.627 7.449 13.122 0.5139 2.9737 -2.3180 42405TIP3 H298115 5.751 7.380 13.069 -0.5947 -0.0134 -1.2268 42406TIP3 OH298116 7.046 9.619 15.380 0.4213 -0.0764 -0.3457 42406TIP3 H198117 6.953 9.617 15.359 -0.2849 0.2574 2.3893 42406TIP3 H298118 7.078 9.699 15.339 -0.4773 -0.2096 -1.3432 42407TIP3 OH298119 8.159 1.449 1.510 -0.2783 0.1349 -0.2684 42407TIP3 H198120 8.188 1.539 1.500 -1.9210 0.7658 0.3932 42407TIP3 H298121 8.066 1.455 1.531 -0.6217 -1.7475 -1.0316 42408TIP3 OH298122 0.611 8.930 4.338 -0.6740 0.6136 0.1553 42408TIP3 H198123 0.600 8.875 4.260 0.0193 -2.9425 2.2943 42408TIP3 H298124 0.705 8.941 4.347 -0.6749 0.0706 0.9993 42409TIP3 OH298125 6.495 4.019 13.626 0.5827 0.0307 0.3805 42409TIP3 H198126 6.543 3.936 13.627 0.3468 -0.1041 0.7725 42409TIP3 H298127 6.505 4.054 13.715 1.7575 1.0575 -0.1112 42410TIP3 OH298128 9.393 6.921 12.343 0.4439 0.0516 0.2356 42410TIP3 H198129 9.367 6.998 12.394 -1.5927 0.9005 -1.8885 42410TIP3 H298130 9.313 6.894 12.298 1.0936 -3.3453 0.8382 42411TIP3 OH298131 1.732 0.413 13.838 0.0073 -0.5907 0.4632 42411TIP3 H198132 1.675 0.473 13.791 0.1101 -0.7267 0.1638 42411TIP3 H298133 1.785 0.372 13.770 0.5795 -0.3427 0.7523 42412TIP3 OH298134 3.897 8.732 11.739 0.4664 -0.3479 0.0527 42412TIP3 H198135 3.927 8.815 11.776 1.1095 -0.6142 0.1368 42412TIP3 H298136 3.924 8.736 11.647 -0.4475 -0.0163 -0.2169 42413TIP3 OH298137 6.353 0.892 11.590 -0.1342 -0.0363 -0.4874 42413TIP3 H198138 6.317 0.833 11.657 0.3587 0.0915 -0.1030 42413TIP3 H298139 6.301 0.972 11.598 0.7035 0.4283 0.5846 42414TIP3 OH298140 0.515 9.932 13.339 -0.1005 -0.0106 -0.6164 42414TIP3 H198141 0.439 9.874 13.341 -1.2605 1.4646 0.5013 42414TIP3 H298142 0.525 9.960 13.430 3.3173 -2.0027 -0.2081 42415TIP3 OH298143 10.999 12.014 14.504 -0.3368 -0.1084 -0.1250 42415TIP3 H198144 11.018 11.939 14.560 -1.8821 0.3145 1.0332 42415TIP3 H298145 10.965 11.976 14.423 -0.3223 -0.6801 0.1337 42416TIP3 OH298146 9.081 5.209 1.991 0.1207 0.5964 0.3536 42416TIP3 H198147 9.157 5.247 1.948 0.3915 0.4313 0.6832 42416TIP3 H298148 9.054 5.274 2.056 -0.6331 1.0935 -0.4446 42417TIP3 OH298149 1.119 3.741 5.568 -0.7193 -0.3206 -0.1367 42417TIP3 H198150 1.028 3.771 5.578 -0.8828 -1.2472 1.5615 42417TIP3 H298151 1.138 3.694 5.650 1.8363 1.1989 0.2488 42418TIP3 OH298152 9.307 6.325 11.059 0.5064 0.7178 -0.1859 42418TIP3 H198153 9.286 6.392 11.125 0.4221 1.2027 -0.6991 42418TIP3 H298154 9.323 6.246 11.110 -1.5731 0.5567 0.3168 42419TIP3 OH298155 6.315 4.126 12.808 0.3276 0.0718 0.2749 42419TIP3 H198156 6.371 4.148 12.734 2.2293 -0.5313 1.4560 42419TIP3 H298157 6.227 4.146 12.778 0.9453 -0.6890 -2.3419 42420TIP3 OH298158 3.164 4.739 1.098 0.1206 0.2464 -0.5283 42420TIP3 H198159 3.179 4.824 1.055 -1.0660 0.7025 -0.0839 42420TIP3 H298160 3.069 4.733 1.108 0.1781 -1.2100 -0.6675 42421TIP3 OH298161 4.505 2.546 12.545 0.0685 0.2315 0.0490 42421TIP3 H198162 4.443 2.613 12.517 1.5078 1.6591 0.1638 42421TIP3 H298163 4.502 2.480 12.475 -0.4227 1.0571 -0.7331 42422TIP3 OH298164 10.457 9.015 15.313 0.8036 -0.0284 -0.3165 42422TIP3 H198165 10.491 9.100 15.285 -0.3419 0.4611 -0.2710 42422TIP3 H298166 10.472 9.012 15.408 0.6771 0.1979 -0.2908 42423TIP3 OH298167 11.203 10.566 14.535 -0.5688 0.8522 -0.6102 42423TIP3 H198168 11.127 10.514 14.560 1.6867 -3.5061 -1.8234 42423TIP3 H298169 11.252 10.577 14.617 -0.8179 0.6410 -0.4302 42424TIP3 OH298170 2.411 2.014 13.132 -0.4808 0.0825 0.0563 42424TIP3 H198171 2.389 2.026 13.040 -0.4397 -1.8180 -0.2529 42424TIP3 H298172 2.480 2.078 13.149 0.6823 -0.6106 -1.7137 42425TIP3 OH298173 7.744 7.219 9.315 -0.5777 0.1215 0.0401 42425TIP3 H198174 7.732 7.314 9.321 0.7822 0.3975 -1.1716 42425TIP3 H298175 7.786 7.195 9.398 -0.3885 0.6702 0.1056 42426TIP3 OH298176 11.923 0.983 12.771 -0.9606 0.6829 -0.8016 42426TIP3 H198177 11.971 0.949 12.696 -1.5161 0.2773 -0.9781 42426TIP3 H298178 11.905 0.906 12.825 -0.3431 1.0068 -0.1270 42427TIP3 OH298179 0.406 3.074 3.362 -0.0850 -0.2123 0.0685 42427TIP3 H198180 0.381 2.995 3.411 -0.0155 -0.0295 0.3989 42427TIP3 H298181 0.326 3.100 3.316 -0.2984 -0.0644 0.5252 42428TIP3 OH298182 8.467 0.754 14.662 0.2899 -0.0649 -0.2198 42428TIP3 H198183 8.421 0.827 14.623 -0.7864 0.2389 1.5017 42428TIP3 H298184 8.519 0.717 14.591 -1.2047 0.7126 -1.7898 42429TIP3 OH298185 0.749 0.021 3.463 -0.9841 -0.4212 0.5505 42429TIP3 H198186 0.837 12.121 3.435 0.3309 2.4963 1.7869 42429TIP3 H298187 0.700 0.035 3.382 0.3796 0.1522 -0.1970 42430TIP3 OH298188 9.492 6.294 5.132 0.1697 -0.5982 0.4700 42430TIP3 H198189 9.472 6.240 5.208 1.8639 -1.2803 0.4716 42430TIP3 H298190 9.442 6.374 5.146 -3.3951 -2.5009 -0.1113 42431TIP3 OH298191 9.142 7.154 3.722 -0.0053 -0.3168 -0.4447 42431TIP3 H198192 9.198 7.088 3.682 0.8432 0.0683 0.0803 42431TIP3 H298193 9.203 7.221 3.755 -0.8718 1.5241 -2.2969 42432TIP3 OH298194 11.917 7.846 14.516 -0.2472 0.2623 -0.0911 42432TIP3 H198195 11.926 7.798 14.598 2.0895 2.6271 1.1422 42432TIP3 H298196 11.827 7.880 14.518 0.0980 1.1872 2.0476 42433TIP3 OH298197 10.021 0.161 12.323 0.2466 0.1627 0.7690 42433TIP3 H198198 10.055 0.243 12.361 0.8909 0.8664 -1.2141 42433TIP3 H298199 9.948 0.189 12.268 0.9896 -0.4730 -0.5806 42434TIP3 OH298200 10.186 0.251 2.536 0.3601 0.2478 -0.0730 42434TIP3 H198201 10.238 0.301 2.472 -1.7255 3.5847 0.5738 42434TIP3 H298202 10.235 0.259 2.618 0.3662 0.7583 -0.1190 42435TIP3 OH298203 3.108 9.814 13.809 -0.4107 0.0599 -0.0244 42435TIP3 H198204 3.084 9.741 13.751 -1.0395 0.4323 -0.2314 42435TIP3 H298205 3.045 9.810 13.881 -1.5249 1.4049 -0.8740 42436TIP3 OH298206 4.857 3.550 2.772 0.6316 0.0505 0.3862 42436TIP3 H198207 4.933 3.609 2.771 0.6175 0.1052 -1.5792 42436TIP3 H298208 4.869 3.494 2.695 -1.9663 0.9552 -0.7905 42437TIP3 OH298209 8.636 11.708 13.022 0.3855 0.7912 0.7987 42437TIP3 H198210 8.585 11.720 12.942 1.1220 -0.3442 0.1380 42437TIP3 H298211 8.711 11.656 12.995 1.0083 0.9830 2.0997 42438TIP3 OH298212 5.205 12.010 3.018 0.0977 0.6439 0.4665 42438TIP3 H198213 5.270 11.970 2.960 -0.1625 0.9600 -0.0490 42438TIP3 H298214 5.256 12.072 3.071 -0.0466 2.3796 -1.3072 42439TIP3 OH298215 8.571 5.226 14.687 0.2183 0.7978 -0.0051 42439TIP3 H198216 8.575 5.133 14.665 -1.5403 1.0068 -1.4523 42439TIP3 H298217 8.507 5.230 14.758 2.1940 0.6761 1.8628 42440TIP3 OH298218 6.403 0.580 0.435 -0.1814 0.1219 0.1376 42440TIP3 H198219 6.317 0.541 0.454 0.2186 -0.5787 0.5508 42440TIP3 H298220 6.385 0.674 0.426 -1.4945 -0.3238 -2.8714 42441TIP3 OH298221 1.178 9.182 9.552 0.2729 0.3441 -0.6772 42441TIP3 H198222 1.098 9.186 9.499 -0.9545 -1.0316 0.9669 42441TIP3 H298223 1.219 9.098 9.527 0.2399 0.1866 -0.1993 42442TIP3 OH298224 3.672 2.462 1.821 0.9008 -1.1179 0.9117 42442TIP3 H198225 3.689 2.438 1.730 -1.3508 -0.5769 0.3010 42442TIP3 H298226 3.618 2.391 1.855 -0.7247 0.0637 0.9061 42443TIP3 OH298227 9.705 4.480 12.389 -0.4785 -0.8660 -0.0979 42443TIP3 H198228 9.726 4.475 12.483 -1.4018 -1.7824 0.0920 42443TIP3 H298229 9.694 4.573 12.371 -3.7266 -0.7870 1.5635 42444TIP3 OH298230 9.317 0.516 10.320 -0.1839 0.2640 -0.8270 42444TIP3 H198231 9.362 0.457 10.261 0.3011 -0.5274 0.2983 42444TIP3 H298232 9.387 0.572 10.355 0.0196 -1.0133 0.9770 42445TIP3 OH298233 9.128 8.481 1.089 0.0314 -0.2482 0.0367 42445TIP3 H198234 9.167 8.422 1.025 0.8249 -0.6670 0.8763 42445TIP3 H298235 9.178 8.562 1.080 -1.0066 0.3103 -1.0610 42446TIP3 OH298236 7.627 5.280 11.940 0.8007 -0.3812 -0.1031 42446TIP3 H198237 7.548 5.236 11.908 0.2828 -0.2177 0.9049 42446TIP3 H298238 7.622 5.368 11.900 0.7683 -0.5512 -0.4808 42447TIP3 OH298239 2.676 2.303 14.644 -0.1753 0.6567 0.1829 42447TIP3 H198240 2.709 2.276 14.730 -0.4734 -0.3545 -0.0075 42447TIP3 H298241 2.581 2.297 14.651 -0.2048 0.6674 -0.1865 42448TIP3 OH298242 10.772 7.522 13.193 0.0465 -0.4418 -0.0998 42448TIP3 H198243 10.687 7.478 13.189 -0.4235 0.2653 1.4291 42448TIP3 H298244 10.796 7.520 13.285 1.0795 0.5331 -0.3241 42449TIP3 OH298245 10.163 3.897 1.982 0.5177 -0.4465 0.5837 42449TIP3 H198246 10.092 3.837 2.006 1.1274 -1.2280 0.4818 42449TIP3 H298247 10.143 3.923 1.892 0.2676 -0.5267 0.6148 42450TIP3 OH298248 1.694 7.738 11.887 0.1231 0.1733 -0.1749 42450TIP3 H198249 1.702 7.675 11.959 1.8012 1.4818 0.8952 42450TIP3 H298250 1.761 7.711 11.824 1.3007 1.1886 0.5912 42451TIP3 OH298251 8.801 4.929 13.243 -0.0061 -0.8596 0.1127 42451TIP3 H198252 8.839 4.874 13.175 1.0157 -0.4132 0.3066 42451TIP3 H298253 8.726 4.970 13.201 1.0370 -0.0219 -0.9974 42452TIP3 OH298254 2.722 2.435 0.388 -0.0269 0.3714 0.1792 42452TIP3 H198255 2.793 2.371 0.388 -0.4756 -0.1275 -0.3852 42452TIP3 H298256 2.728 2.476 0.474 0.7000 0.0568 0.2848 42453TIP3 OH298257 5.421 11.652 10.111 0.1793 0.3242 -0.1309 42453TIP3 H198258 5.483 11.619 10.046 0.3588 0.9789 -0.2949 42453TIP3 H298259 5.448 11.610 10.193 0.3112 -0.0505 -0.3619 42454TIP3 OH298260 10.671 10.129 1.915 -0.2084 -0.4452 0.1165 42454TIP3 H198261 10.633 10.069 1.851 0.2905 -3.0678 2.1262 42454TIP3 H298262 10.760 10.146 1.882 -0.2402 -1.0959 -0.3216 42455TIP3 OH298263 3.854 2.493 13.616 0.7355 0.3004 -0.2797 42455TIP3 H198264 3.834 2.561 13.681 -0.2358 -0.2370 0.0037 42455TIP3 H298265 3.777 2.436 13.617 1.8475 -1.2294 0.0203 42456TIP3 OH298266 11.853 5.080 14.593 -0.0329 -0.2500 -0.9239 42456TIP3 H198267 11.845 4.985 14.600 1.4473 -0.3122 0.4800 42456TIP3 H298268 11.931 5.101 14.645 -1.7341 1.9718 0.9538 42457TIP3 OH298269 7.525 2.840 13.036 -0.5520 0.4605 -0.0795 42457TIP3 H198270 7.600 2.895 13.061 -0.2888 0.4233 -0.7724 42457TIP3 H298271 7.528 2.766 13.096 -1.5386 1.7084 1.5904 42458TIP3 OH298272 4.277 10.865 0.452 0.2986 0.1717 -0.2518 42458TIP3 H198273 4.207 10.805 0.426 1.4964 -1.2667 -0.2885 42458TIP3 H298274 4.263 10.881 0.545 1.1084 -1.8659 0.2845 42459TIP3 OH298275 1.369 3.777 4.856 -0.5195 -0.5161 -0.0710 42459TIP3 H198276 1.358 3.738 4.770 -0.2149 -1.1529 0.1757 42459TIP3 H298277 1.279 3.791 4.887 -0.6287 -0.4377 -0.4157 42460TIP3 OH298278 6.159 9.924 0.901 0.0921 -0.2220 -0.0643 42460TIP3 H198279 6.071 9.916 0.866 0.4433 0.5214 -1.1730 42460TIP3 H298280 6.182 9.836 0.929 0.4778 -1.3724 -3.4991 42461TIP3 OH298281 7.716 10.640 9.580 -0.2740 0.3036 -0.2294 42461TIP3 H198282 7.667 10.657 9.499 -0.3156 -1.1750 -0.5437 42461TIP3 H298283 7.672 10.565 9.619 0.4770 0.2656 0.5698 42462TIP3 OH298284 7.919 4.668 5.166 -0.3589 0.2497 -0.6982 42462TIP3 H198285 7.825 4.654 5.183 -0.5817 0.6449 -1.5700 42462TIP3 H298286 7.961 4.588 5.197 -0.9762 0.1030 -0.2201 42463TIP3 OH298287 0.039 1.861 2.482 -0.5358 0.8241 0.5302 42463TIP3 H198288 0.131 1.871 2.507 -0.6660 0.3916 1.2016 42463TIP3 H298289 0.010 1.782 2.528 -0.6618 -0.2729 -1.3632 42464TIP3 OH298290 7.971 8.141 1.676 -1.1170 -0.1056 0.1799 42464TIP3 H198291 7.980 8.186 1.760 -3.3849 -1.4688 1.2380 42464TIP3 H298292 8.017 8.057 1.689 0.8938 0.7598 -0.9274 42465TIP3 OH298293 6.861 9.579 5.022 0.4399 0.4909 -0.0255 42465TIP3 H198294 6.782 9.608 4.977 0.1773 -0.1408 0.0140 42465TIP3 H298295 6.857 9.622 5.108 -1.2780 -1.5847 1.0485 42466TIP3 OH298296 7.622 9.750 11.662 0.5640 0.3202 0.0558 42466TIP3 H198297 7.608 9.810 11.588 0.6996 -2.6611 -2.5856 42466TIP3 H298298 7.535 9.724 11.689 0.5440 0.2402 -0.0868 42467TIP3 OH298299 9.693 10.992 13.621 -0.1049 0.2904 0.1517 42467TIP3 H198300 9.660 11.045 13.693 -0.8391 -0.6166 0.5071 42467TIP3 H298301 9.672 10.902 13.646 -1.8111 0.0347 -1.8845 42468TIP3 OH298302 9.958 3.104 12.774 0.0444 -0.4189 0.4245 42468TIP3 H198303 10.023 3.097 12.704 1.2426 -1.7163 1.6134 42468TIP3 H298304 9.875 3.086 12.731 0.6829 -0.5661 -0.7925 42469TIP3 OH298305 9.254 11.767 4.735 1.0804 -0.3372 0.1310 42469TIP3 H198306 9.241 11.729 4.822 -1.2115 -1.3400 -0.5661 42469TIP3 H298307 9.207 11.708 4.676 1.5647 0.9712 -1.6529 42470TIP3 OH298308 9.312 5.469 3.865 -0.3401 0.1909 -0.7422 42470TIP3 H198309 9.403 5.489 3.888 -0.4065 1.1676 -1.2807 42470TIP3 H298310 9.316 5.431 3.778 -0.5181 1.1986 -1.2091 42471TIP3 OH298311 7.092 10.709 11.744 0.6519 0.4612 0.2805 42471TIP3 H198312 7.045 10.626 11.740 0.9857 0.3268 -1.3280 42471TIP3 H298313 7.113 10.720 11.837 -2.1127 0.2897 1.0194 42472TIP3 OH298314 11.212 6.216 2.847 -0.0116 -0.0804 -0.1671 42472TIP3 H198315 11.239 6.276 2.917 2.0491 -1.0415 -0.0794 42472TIP3 H298316 11.119 6.235 2.835 -0.2101 0.7928 2.1591 42473TIP3 OH298317 4.490 1.356 14.451 0.3260 0.2157 0.5092 42473TIP3 H198318 4.511 1.271 14.412 0.9148 1.3469 -1.8674 42473TIP3 H298319 4.398 1.349 14.477 0.6884 -1.4926 1.4214 42474TIP3 OH298320 9.121 6.227 15.000 -0.2451 0.3806 -0.0251 42474TIP3 H198321 9.181 6.166 15.042 -1.1345 -1.2747 -1.0311 42474TIP3 H298322 9.034 6.203 15.034 -0.5286 1.6623 0.1995 42475TIP3 OH298323 2.563 5.415 14.577 -0.3238 -0.0675 0.0797 42475TIP3 H198324 2.658 5.429 14.580 0.1459 -2.7770 0.1226 42475TIP3 H298325 2.535 5.456 14.496 0.5251 2.3349 0.9037 42476TIP3 OH298326 9.901 6.435 11.235 -0.2377 -0.3801 0.0978 42476TIP3 H198327 9.864 6.366 11.180 1.3258 0.5263 -2.2341 42476TIP3 H298328 9.967 6.478 11.180 0.3038 1.6600 2.1534 42477TIP3 OH298329 4.288 9.636 11.795 0.3879 -0.4833 -0.1752 42477TIP3 H198330 4.351 9.583 11.745 0.1924 -0.4045 -0.5038 42477TIP3 H298331 4.217 9.575 11.815 -1.3753 0.3601 -3.2521 42478TIP3 OH298332 4.016 10.148 12.346 -0.2584 -0.2455 -0.5325 42478TIP3 H198333 4.015 10.238 12.314 -1.2787 -0.8629 -2.3492 42478TIP3 H298334 4.101 10.113 12.318 0.3735 0.2534 0.6421 42479TIP3 OH298335 9.147 10.485 0.096 -0.3608 -0.5598 0.0997 42479TIP3 H198336 9.191 10.483 0.012 1.1932 1.7526 0.7549 42479TIP3 H298337 9.141 10.393 0.123 1.7116 -1.1565 -1.2483 42480TIP3 OH298338 3.427 0.220 14.232 -0.0549 -0.4183 0.4125 42480TIP3 H198339 3.502 0.279 14.241 -0.1075 -0.3098 0.1534 42480TIP3 H298340 3.355 0.277 14.203 -0.2399 -0.5183 0.6715 42481TIP3 OH298341 10.649 2.226 11.482 -0.0576 -0.0598 0.1559 42481TIP3 H198342 10.580 2.283 11.515 1.0187 1.5497 -0.2011 42481TIP3 H298343 10.649 2.241 11.387 -0.0043 -0.9565 0.0100 42482TIP3 OH298344 4.276 11.007 4.197 -0.4151 0.3548 0.3317 42482TIP3 H198345 4.233 10.950 4.133 -1.8488 1.3689 0.3383 42482TIP3 H298346 4.208 11.026 4.262 -0.4326 3.0774 -0.3565 42483TIP3 OH298347 5.647 5.666 2.402 -0.1934 0.1581 0.1972 42483TIP3 H198348 5.732 5.629 2.423 -0.7839 -1.2296 0.2162 42483TIP3 H298349 5.661 5.711 2.318 0.1804 -1.4979 -0.6678 42484TIP3 OH298350 7.122 11.453 15.191 0.1580 0.0167 -0.2782 42484TIP3 H198351 7.114 11.547 15.206 -0.3483 0.0344 -0.6306 42484TIP3 H298352 7.192 11.425 15.251 0.2789 0.6034 -0.1366 42485TIP3 OH298353 6.486 9.366 11.379 0.0904 -0.3714 -0.5162 42485TIP3 H198354 6.477 9.289 11.436 -0.9030 -1.4866 -2.1015 42485TIP3 H298355 6.541 9.336 11.307 0.2993 0.6422 -0.7879 42486TIP3 OH298356 4.926 5.032 13.257 0.3148 -0.2214 -0.7900 42486TIP3 H198357 4.905 5.109 13.204 0.0827 -0.3391 -0.8707 42486TIP3 H298358 4.924 4.959 13.195 0.5625 -0.2876 -0.7180 42487TIP3 OH298359 11.148 6.728 2.934 -0.2716 -0.2464 1.2701 42487TIP3 H198360 11.065 6.742 2.888 -0.4631 1.3185 2.0246 42487TIP3 H298361 11.129 6.754 3.025 1.0285 0.0808 1.4604 42488TIP3 OH298362 10.805 3.763 5.741 0.3582 -0.3488 -0.5403 42488TIP3 H198363 10.744 3.726 5.804 -0.6863 0.1177 -1.2380 42488TIP3 H298364 10.859 3.824 5.791 -1.6510 1.3954 -0.3769 42489TIP3 OH298365 1.579 10.064 13.990 0.4005 -0.2411 0.2593 42489TIP3 H198366 1.522 10.082 14.065 1.0481 0.4588 0.6121 42489TIP3 H298367 1.540 9.989 13.946 -1.1494 0.6240 0.1049 42490TIP3 OH298368 6.274 1.436 13.573 -0.5920 -0.5203 -0.4655 42490TIP3 H198369 6.275 1.341 13.590 0.6988 -0.3477 0.6888 42490TIP3 H298370 6.325 1.446 13.492 0.2543 -0.7492 0.0194 42491TIP3 OH298371 2.210 2.216 3.478 0.5185 -0.4297 -0.3667 42491TIP3 H198372 2.197 2.264 3.560 1.5499 1.0313 -1.0066 42491TIP3 H298373 2.136 2.156 3.473 -0.4652 0.6271 0.8332 42492TIP3 OH298374 9.042 9.340 0.765 0.6054 -0.2871 -0.1135 42492TIP3 H198375 9.034 9.421 0.714 0.5255 -0.7337 -0.8202 42492TIP3 H298376 9.017 9.366 0.854 0.0981 0.3598 -0.4305 42493TIP3 OH298377 8.218 0.620 2.196 0.4573 0.0716 -0.0009 42493TIP3 H198378 8.177 0.636 2.281 -0.2612 -1.1565 -0.0820 42493TIP3 H298379 8.304 0.583 2.217 0.6105 0.5315 0.1847 42494TIP3 OH298380 8.384 3.671 0.599 0.7366 -0.1113 -0.0695 42494TIP3 H198381 8.410 3.742 0.657 1.0510 -0.8128 0.6723 42494TIP3 H298382 8.464 3.620 0.586 0.1238 -1.4732 1.0785 42495TIP3 OH298383 8.759 7.642 15.017 -0.5453 -0.3959 -0.4123 42495TIP3 H198384 8.799 7.675 14.937 -0.5557 -0.5625 -0.4878 42495TIP3 H298385 8.681 7.696 15.028 -0.2924 -0.0602 -0.2547 42496TIP3 OH298386 10.694 3.897 5.118 0.0125 0.0379 -0.0768 42496TIP3 H198387 10.615 3.844 5.105 -0.1808 -0.4722 2.5680 42496TIP3 H298388 10.764 3.832 5.128 0.5153 0.4447 -0.9161 42497TIP3 OH298389 5.722 4.970 0.159 -0.3591 0.7626 0.3931 42497TIP3 H198390 5.719 5.065 0.160 0.1084 0.9783 -3.6630 42497TIP3 H298391 5.630 4.943 0.157 -0.5078 1.2812 -0.4317 42498TIP3 OH298392 3.448 9.633 2.567 0.0512 0.1105 0.2144 42498TIP3 H198393 3.388 9.704 2.547 1.4235 0.7944 -1.7813 42498TIP3 H298394 3.523 9.676 2.609 0.9740 -0.0867 -1.1807 42499TIP3 OH298395 2.804 3.640 14.096 -0.7162 -0.4611 0.1602 42499TIP3 H198396 2.877 3.703 14.098 0.5261 -1.8454 0.8910 42499TIP3 H298397 2.728 3.691 14.124 -0.4461 1.4780 -2.3334 42500TIP3 OH298398 11.569 0.376 15.438 -0.4225 0.3273 0.0296 42500TIP3 H198399 11.573 0.313 0.049 0.4545 -1.8257 -1.7513 42500TIP3 H298400 11.607 0.328 15.363 -0.4827 2.7277 -1.6437 42501TIP3 OH298401 11.229 6.449 3.763 -0.0543 -0.8486 0.3157 42501TIP3 H198402 11.236 6.540 3.794 1.9402 -0.3644 -1.2923 42501TIP3 H298403 11.226 6.457 3.667 -2.1408 -2.4195 0.1895 42502TIP3 OH298404 8.298 11.346 0.443 -0.4352 -0.1288 -0.1870 42502TIP3 H198405 8.333 11.293 0.371 -1.1351 -1.0243 0.1121 42502TIP3 H298406 8.305 11.436 0.412 2.1777 -0.2334 -0.1143 42503TIP3 OH298407 2.241 10.933 1.432 0.3184 0.3040 0.4629 42503TIP3 H198408 2.242 11.028 1.446 -0.7405 0.5529 -0.9707 42503TIP3 H298409 2.291 10.921 1.351 0.4341 -0.3655 0.6342 42504TIP3 OH298410 0.192 2.039 5.890 -0.7858 -0.2747 -0.0061 42504TIP3 H198411 0.162 1.979 5.958 1.9630 -1.4397 0.2885 42504TIP3 H298412 0.230 2.112 5.937 -3.0460 1.2509 -0.3773 42505TIP3 OH298413 9.543 7.660 3.502 0.4202 0.2441 0.3603 42505TIP3 H198414 9.545 7.705 3.418 -1.0578 0.7919 0.5949 42505TIP3 H298415 9.585 7.722 3.562 -0.4108 0.7704 0.4184 42506TIP3 OH298416 11.702 7.841 5.718 -0.1868 0.4725 0.5189 42506TIP3 H198417 11.744 7.922 5.746 -2.2617 2.7677 -2.3286 42506TIP3 H298418 11.759 7.807 5.649 -2.3535 3.3695 -3.0622 42507TIP3 OH298419 1.494 8.263 12.207 0.3031 0.6075 0.3010 42507TIP3 H198420 1.578 8.253 12.161 0.2655 -1.0339 0.5308 42507TIP3 H298421 1.428 8.251 12.138 0.2618 0.3669 0.3793 42508TIP3 OH298422 0.937 6.827 10.472 -0.2671 0.2152 -0.1406 42508TIP3 H198423 0.875 6.840 10.400 -0.7178 1.2389 0.4061 42508TIP3 H298424 0.884 6.788 10.541 -0.2320 0.7632 0.2035 42509TIP3 OH298425 3.399 10.424 3.606 -0.0048 0.0835 -0.0007 42509TIP3 H198426 3.409 10.518 3.620 -1.0977 0.2649 -0.2931 42509TIP3 H298427 3.411 10.384 3.692 -1.7718 0.7216 0.5931 42510TIP3 OH298428 3.835 0.153 1.555 0.0357 0.7636 -0.1699 42510TIP3 H198429 3.741 0.139 1.542 0.1950 -1.2483 0.5000 42510TIP3 H298430 3.872 0.065 1.559 1.8158 1.5000 0.5204 42511TIP3 OH298431 0.611 12.113 0.999 -0.0352 0.1481 0.7398 42511TIP3 H198432 0.658 0.002 0.917 1.5079 -1.2655 1.3453 42511TIP3 H298433 0.553 12.038 0.982 0.4937 -0.3306 0.9928 42512TIP3 OH298434 2.633 2.467 12.100 -0.3407 -0.4164 -0.3344 42512TIP3 H198435 2.619 2.413 12.022 -2.1313 0.3657 -0.5994 42512TIP3 H298436 2.551 2.458 12.150 -0.1284 0.9321 0.2951 42513TIP3 OH298437 2.422 10.445 0.951 -0.1271 0.2164 -0.4487 42513TIP3 H198438 2.400 10.374 1.011 0.4885 -1.4408 -2.0997 42513TIP3 H298439 2.338 10.486 0.930 -0.7810 -1.3235 -0.9962 42514TIP3 OH298440 10.918 5.822 3.692 0.0678 0.2706 0.4981 42514TIP3 H198441 10.935 5.752 3.755 1.0608 -0.1014 -0.1521 42514TIP3 H298442 10.832 5.802 3.657 0.6316 -1.0535 -0.1938 42515TIP3 OH298443 4.765 10.477 13.265 0.2430 0.2367 -0.3740 42515TIP3 H198444 4.843 10.533 13.264 0.0492 0.5051 -0.6025 42515TIP3 H298445 4.752 10.453 13.173 0.9421 -1.0492 -0.1478 42516TIP3 OH298446 8.401 0.985 14.034 0.6597 0.2728 0.4303 42516TIP3 H198447 8.342 0.939 13.975 0.3965 0.2779 0.6833 42516TIP3 H298448 8.360 1.071 14.046 1.7744 1.0548 -1.0238 42517TIP3 OH298449 3.283 6.534 0.817 -0.1953 -0.1840 0.7098 42517TIP3 H198450 3.373 6.538 0.787 -0.3989 0.0105 0.1266 42517TIP3 H298451 3.237 6.600 0.766 -0.5840 0.0153 1.3046 42518TIP3 OH298452 4.770 1.489 1.334 -0.0309 -0.4366 0.0965 42518TIP3 H198453 4.775 1.468 1.428 0.1217 -0.1517 0.1507 42518TIP3 H298454 4.859 1.515 1.310 -0.0423 -0.6221 -0.1577 42519TIP3 OH298455 8.079 0.919 13.367 0.1899 0.5231 -0.1874 42519TIP3 H198456 8.050 0.882 13.284 0.2026 2.2787 -1.0064 42519TIP3 H298457 8.165 0.880 13.383 0.2127 0.2211 -1.0242 42520TIP3 OH298458 1.444 6.823 11.010 0.2676 0.8094 -0.0482 42520TIP3 H198459 1.411 6.809 10.922 -0.0755 2.0056 -0.1331 42520TIP3 H298460 1.387 6.891 11.046 -2.6175 -2.6884 2.7617 42521TIP3 OH298461 8.254 4.335 11.875 0.0988 -0.3308 1.0211 42521TIP3 H198462 8.171 4.374 11.845 0.9408 0.1074 -0.8458 42521TIP3 H298463 8.319 4.404 11.862 2.0917 -2.6626 -4.5315 42522TIP3 OH298464 0.907 8.850 2.113 0.2749 -0.0791 -0.1846 42522TIP3 H198465 0.898 8.773 2.169 -1.5430 -0.0969 -0.4367 42522TIP3 H298466 0.876 8.923 2.167 -1.5292 -0.1014 -1.1099 42523TIP3 OH298467 0.291 12.038 1.306 0.2279 0.3689 -0.0902 42523TIP3 H198468 0.238 12.114 1.329 0.4313 0.9895 -1.5757 42523TIP3 H298469 0.296 12.040 1.210 2.3217 -0.0893 -0.0300 42524TIP3 OH298470 0.505 10.003 9.390 0.3099 -0.0268 -0.3293 42524TIP3 H198471 0.582 9.963 9.430 -1.4259 0.8685 4.6307 42524TIP3 H298472 0.433 9.945 9.414 -1.3921 2.6371 1.5600 42525TIP3 OH298473 2.387 11.875 3.905 0.1927 -0.1716 -0.1253 42525TIP3 H198474 2.474 11.912 3.920 1.1382 -1.1589 -2.5621 42525TIP3 H298475 2.348 11.932 3.839 0.2209 -1.3597 -1.2170 42526TIP3 OH298476 8.989 2.132 2.255 -1.1598 0.5678 0.7071 42526TIP3 H198477 8.940 2.056 2.286 -0.1064 -1.1290 -1.4701 42526TIP3 H298478 9.060 2.142 2.319 -1.7046 0.1585 1.3940 42527TIP3 OH298479 12.073 5.530 2.227 -0.0603 -0.1391 -0.3172 42527TIP3 H198480 12.082 5.617 2.189 -0.7123 -0.0157 -0.2030 42527TIP3 H298481 0.029 5.519 2.280 1.3952 -0.7589 -2.5132 42528TIP3 OH298482 0.825 12.080 5.779 -0.3700 -0.2905 0.1293 42528TIP3 H198483 0.916 12.068 5.803 -0.8443 -0.8920 1.7128 42528TIP3 H298484 0.805 0.047 5.802 0.4195 0.5988 -2.3827 42529TIP3 OH298485 2.497 9.796 2.168 -0.4144 0.3183 0.5225 42529TIP3 H198486 2.422 9.753 2.128 -0.6168 1.8367 -0.8157 42529TIP3 H298487 2.520 9.866 2.107 4.6974 -2.4924 -1.3912 42530TIP3 OH298488 1.966 1.692 14.842 0.1968 0.5045 0.3916 42530TIP3 H198489 2.034 1.677 14.776 0.5326 -0.4258 0.9246 42530TIP3 H298490 1.888 1.650 14.807 0.4283 -0.1658 0.6741 42531TIP3 OH298491 9.067 11.523 3.234 0.3182 0.0079 -0.0371 42531TIP3 H198492 8.984 11.570 3.221 1.0230 1.6048 0.9846 42531TIP3 H298493 9.132 11.576 3.188 0.9713 -0.5631 0.2178 42532TIP3 OH298494 8.336 9.913 11.897 0.4854 -0.2069 0.1596 42532TIP3 H198495 8.431 9.904 11.890 1.0409 3.2455 1.4749 42532TIP3 H298496 8.307 9.928 11.807 1.1975 -0.9555 -0.2121 42533TIP3 OH298497 3.009 9.172 3.738 0.2078 0.2968 0.5625 42533TIP3 H198498 3.052 9.128 3.811 -0.6239 0.5012 1.1840 42533TIP3 H298499 2.944 9.230 3.779 0.9011 1.7131 -0.2449 42534TIP3 OH298500 3.882 11.226 3.752 0.5281 0.5150 0.5571 42534TIP3 H198501 3.883 11.205 3.845 -0.0588 -1.0170 0.2481 42534TIP3 H298502 3.895 11.142 3.708 -1.4258 0.8221 -0.7587 42535TIP3 OH298503 2.509 3.531 4.157 -0.5748 0.6201 -0.6246 42535TIP3 H198504 2.430 3.484 4.183 -0.3220 1.1307 1.1988 42535TIP3 H298505 2.479 3.621 4.143 -0.0386 1.3567 2.2806 42536TIP3 OH298506 9.005 1.199 11.772 -0.0034 -0.6251 0.4667 42536TIP3 H198507 8.940 1.210 11.703 -1.9565 0.2259 2.3246 42536TIP3 H298508 9.048 1.285 11.778 -0.4604 -0.4142 0.8549 42537TIP3 OH298509 3.895 4.014 13.431 -0.1986 0.9125 0.0330 42537TIP3 H198510 3.973 4.024 13.485 -0.5432 -0.9230 0.9357 42537TIP3 H298511 3.897 3.922 13.404 -2.2500 0.7344 0.4019 42538TIP3 OH298512 11.022 6.867 0.044 -0.4613 0.0183 -0.0004 42538TIP3 H198513 11.026 6.774 0.064 0.1590 -0.5421 -2.3828 42538TIP3 H298514 11.113 6.897 0.045 -0.5509 0.3203 -0.3709 42539TIP3 OH298515 10.232 4.205 3.844 -0.2417 0.1343 0.0846 42539TIP3 H198516 10.173 4.161 3.783 0.9809 -1.6631 0.1103 42539TIP3 H298517 10.177 4.270 3.889 -1.9239 -0.7521 -0.6107 42540TIP3 OH298518 1.952 9.208 5.849 -0.2077 -0.5170 -0.1852 42540TIP3 H198519 1.911 9.127 5.817 0.9404 -1.4634 0.6388 42540TIP3 H298520 1.918 9.217 5.939 2.0707 -1.9066 0.9149 42541TIP3 OH298521 0.434 10.955 0.083 0.1559 -0.4961 -0.4396 42541TIP3 H198522 0.495 11.016 0.126 -1.3860 -0.3527 1.6683 42541TIP3 H298523 0.364 11.011 0.050 -0.9014 -1.0165 0.8544 42542TIP3 OH298524 10.417 10.477 1.875 0.3902 0.1786 0.2864 42542TIP3 H198525 10.488 10.442 1.821 1.6673 0.2316 1.8650 42542TIP3 H298526 10.376 10.543 1.820 2.0694 0.7058 -0.3957 42543TIP3 OH298527 11.473 10.256 12.697 -0.3375 -0.4025 0.0495 42543TIP3 H198528 11.503 10.167 12.711 -2.9347 -1.1506 1.3911 42543TIP3 H298529 11.541 10.311 12.736 -0.5888 -1.9667 2.9265 42544TIP3 OH298530 1.985 6.254 12.523 -0.2010 0.5002 -0.2432 42544TIP3 H198531 1.942 6.241 12.607 -1.2948 0.7027 -0.7636 42544TIP3 H298532 1.918 6.234 12.458 0.3603 1.2447 -1.0688 42545TIP3 OH298533 11.560 5.261 13.309 0.1016 -0.2643 0.2084 42545TIP3 H198534 11.573 5.330 13.245 -0.6002 -0.2652 0.0588 42545TIP3 H298535 11.496 5.202 13.269 1.7137 -1.7913 -0.2830 42546TIP3 OH298536 7.179 11.161 0.222 -0.3147 -0.4272 -0.5944 42546TIP3 H198537 7.120 11.102 0.269 -0.9547 -0.2871 -1.2102 42546TIP3 H298538 7.267 11.126 0.239 -0.5824 -0.7288 0.1982 42547TIP3 OH298539 1.993 9.091 4.333 -0.1516 -0.2006 -0.0942 42547TIP3 H198540 1.935 9.070 4.260 -0.4588 -1.0387 0.3792 42547TIP3 H298541 1.962 9.036 4.405 0.9839 -0.3811 0.2822 42548TIP3 OH298542 4.192 6.393 1.599 0.1196 0.5010 -0.2232 42548TIP3 H198543 4.115 6.439 1.565 0.6094 0.8511 -0.8827 42548TIP3 H298544 4.158 6.340 1.671 -0.4702 1.8898 0.5671 42549TIP3 OH298545 0.418 2.937 11.492 0.2829 -0.5744 -0.3766 42549TIP3 H198546 0.427 2.876 11.419 2.9920 -0.1431 -0.4935 42549TIP3 H298547 0.507 2.948 11.526 -0.7672 -0.2702 2.6173 42550TIP3 OH298548 1.177 7.053 4.755 -0.4298 0.1926 -0.1415 42550TIP3 H198549 1.121 7.005 4.817 1.3593 -0.3323 1.1427 42550TIP3 H298550 1.227 6.985 4.711 -0.3300 0.6975 -0.8172 42551TIP3 OH298551 0.689 3.430 0.652 -0.2748 -0.0765 0.2739 42551TIP3 H198552 0.647 3.371 0.590 -0.8018 0.7015 -0.1298 42551TIP3 H298553 0.780 3.436 0.622 -0.7866 1.1620 -1.1145 42552TIP3 OH298554 9.737 10.293 0.773 0.3285 0.8509 0.6965 42552TIP3 H198555 9.759 10.211 0.817 -1.3578 -0.2673 -0.4036 42552TIP3 H298556 9.814 10.348 0.784 2.6696 -1.8446 -0.8360 42553TIP3 OH298557 0.945 10.746 2.245 0.1872 0.2174 0.4298 42553TIP3 H198558 1.001 10.687 2.296 -0.2232 -0.6300 -0.0766 42553TIP3 H298559 0.973 10.734 2.155 -1.0930 -0.5776 0.1074 42554TIP3 OH298560 9.075 1.770 12.214 -0.5606 0.6329 -0.0603 42554TIP3 H198561 9.149 1.777 12.273 -1.1570 0.0230 0.7769 42554TIP3 H298562 9.115 1.766 12.127 0.2795 3.0717 0.1146 42555TIP3 OH298563 11.161 3.093 5.615 0.2795 0.3968 0.1465 42555TIP3 H198564 11.197 3.004 5.619 1.6081 0.9431 0.8979 42555TIP3 H298565 11.176 3.128 5.703 -1.2705 0.9914 0.2030 42556TIP3 OH298566 10.849 2.281 1.007 0.1499 0.3332 -0.5782 42556TIP3 H198567 10.861 2.373 1.032 -0.5004 0.0956 0.7196 42556TIP3 H298568 10.757 2.263 1.028 -0.1243 -0.2472 -2.1315 42557TIP3 OH298569 9.824 0.864 14.721 0.5374 -0.7283 -0.1282 42557TIP3 H198570 9.815 0.958 14.706 2.8769 -0.1513 1.4839 42557TIP3 H298571 9.734 0.832 14.726 -0.3096 1.2098 -1.7726 42558TIP3 OH298572 4.450 4.431 15.381 0.2458 0.1368 -0.4735 42558TIP3 H198573 4.364 4.467 15.358 0.1948 -0.5023 -1.3230 42558TIP3 H298574 4.512 4.492 15.340 0.1555 -0.9429 -2.3520 42559TIP3 OH298575 4.952 5.539 5.045 -0.7610 -0.0030 0.1302 42559TIP3 H198576 4.863 5.550 5.013 -1.8477 -3.0346 1.7396 42559TIP3 H298577 4.978 5.453 5.012 1.0710 0.2338 0.8439 42560TIP3 OH298578 8.154 11.160 12.658 0.5875 0.0814 0.3981 42560TIP3 H198579 8.234 11.210 12.670 -0.0710 1.0289 0.9423 42560TIP3 H298580 8.084 11.220 12.683 -0.4100 -0.2031 -1.5675 42561TIP3 OH298581 8.514 0.063 9.886 0.3401 -0.3564 -0.2379 42561TIP3 H198582 8.449 0.128 9.912 1.0523 0.8613 -1.3395 42561TIP3 H298583 8.598 0.104 9.907 0.7901 -1.7159 0.7549 42562TIP3 OH298584 3.663 6.411 13.046 -0.2806 0.3611 0.8139 42562TIP3 H198585 3.698 6.491 13.008 1.0962 -1.0958 -1.2017 42562TIP3 H298586 3.729 6.384 13.110 0.1844 -0.1124 0.1462 42563TIP3 OH298587 4.915 9.855 9.496 -0.1781 -0.1159 -0.4238 42563TIP3 H198588 4.936 9.858 9.402 0.2476 0.6809 -0.3146 42563TIP3 H298589 4.886 9.943 9.517 0.4811 -0.0676 0.3574 42564TIP3 OH298590 4.265 0.382 2.986 0.4698 -0.0276 -0.5954 42564TIP3 H198591 4.207 0.350 3.055 -0.6101 0.9781 -1.0058 42564TIP3 H298592 4.340 0.419 3.032 -0.0300 0.2253 0.0264 42565TIP3 OH298593 6.255 7.325 13.079 -0.1895 -0.3426 -0.4813 42565TIP3 H198594 6.170 7.293 13.107 1.1303 -2.3289 1.6032 42565TIP3 H298595 6.245 7.342 12.985 -3.2587 1.0368 -0.0217 42566TIP3 OH298596 11.303 3.944 3.662 0.2410 0.2573 -0.4482 42566TIP3 H198597 11.297 3.903 3.576 0.3638 1.7254 -1.1814 42566TIP3 H298598 11.229 4.005 3.665 -0.4066 -0.5236 0.9280 42567TIP3 OH298599 8.097 10.320 10.339 0.0137 0.2545 0.8493 42567TIP3 H198600 8.138 10.340 10.424 0.2567 0.3906 0.7011 42567TIP3 H298601 8.005 10.343 10.351 0.0295 0.1971 1.1031 42568TIP3 OH298602 1.755 3.966 3.303 -0.0613 0.2019 -0.1199 42568TIP3 H198603 1.692 3.927 3.242 -0.5057 -1.7948 1.4973 42568TIP3 H298604 1.838 3.924 3.282 0.3129 1.2603 -0.8470 42569TIP3 OH298605 3.775 9.089 0.471 -0.3588 0.1302 -0.7131 42569TIP3 H198606 3.721 9.051 0.540 -0.2981 -2.1003 -1.7889 42569TIP3 H298607 3.712 9.115 0.404 -0.2646 -0.5009 -1.0605 42570TIP3 OH298608 3.841 7.994 11.316 -0.0147 -0.5973 0.0033 42570TIP3 H198609 3.918 8.044 11.291 -0.2839 1.0194 2.1227 42570TIP3 H298610 3.768 8.055 11.309 -1.2284 -2.1499 -2.1598 42571TIP3 OH298611 2.468 7.922 12.395 0.8293 -0.2479 0.3436 42571TIP3 H198612 2.444 7.829 12.401 1.0117 -0.5745 -2.5266 42571TIP3 H298613 2.386 7.969 12.407 0.6013 -0.7950 1.0209 42572TIP3 OH298614 9.564 9.582 14.106 -0.2385 -0.5303 0.3619 42572TIP3 H198615 9.649 9.575 14.063 -0.6602 -2.1117 -0.3080 42572TIP3 H298616 9.528 9.493 14.101 -1.9358 0.1109 0.5876 42573TIP3 OH298617 4.993 4.435 12.070 0.3274 -0.3343 -0.2028 42573TIP3 H198618 5.011 4.522 12.106 -1.1155 -0.2374 0.3487 42573TIP3 H298619 4.997 4.376 12.145 -1.3988 -0.3211 -0.0547 42574TIP3 OH298620 5.051 3.076 3.922 0.3241 0.0720 0.0272 42574TIP3 H198621 4.998 3.063 4.001 -1.0617 0.3392 -0.8201 42574TIP3 H298622 5.107 3.151 3.943 -1.1922 1.2065 0.2160 42575TIP3 OH298623 5.320 7.220 13.955 -0.1815 -0.0200 0.2600 42575TIP3 H198624 5.240 7.258 13.991 -0.1268 -0.7596 1.2234 42575TIP3 H298625 5.292 7.175 13.876 -0.2210 2.0753 -0.9735 42576TIP3 OH298626 2.550 1.811 12.563 -0.4186 -0.0185 0.3540 42576TIP3 H198627 2.619 1.871 12.589 -0.7013 0.4251 0.0793 42576TIP3 H298628 2.578 1.726 12.599 0.4741 0.0660 -0.1083 42577TIP3 OH298629 2.767 8.609 12.136 0.5904 -0.1406 0.0918 42577TIP3 H198630 2.696 8.653 12.090 -0.1010 -2.1348 -0.8560 42577TIP3 H298631 2.750 8.516 12.124 2.2786 -0.7014 1.5520 42578TIP3 OH298632 3.807 9.652 0.904 0.0098 0.0409 0.0767 42578TIP3 H198633 3.760 9.706 0.841 1.6182 -0.6922 -1.8318 42578TIP3 H298634 3.805 9.564 0.868 -2.6627 -1.3707 3.1903 42579TIP3 OH298635 4.006 5.113 12.831 -0.0031 -0.5095 -0.0379 42579TIP3 H198636 4.006 5.018 12.822 0.4289 -0.6005 0.8468 42579TIP3 H298637 3.972 5.145 12.747 -0.0736 -1.4350 -0.3711 42580TIP3 OH298638 0.846 9.451 1.294 0.1948 0.4379 0.2079 42580TIP3 H198639 0.932 9.441 1.334 0.5746 1.5831 -0.2727 42580TIP3 H298640 0.786 9.407 1.353 1.1008 -0.3023 0.5924 42581TIP3 OH298641 4.548 11.530 6.265 -0.1640 -0.0520 -0.5863 42581TIP3 H198642 4.624 11.477 6.286 -0.2237 -0.0614 -0.3894 42581TIP3 H298643 4.483 11.507 6.332 0.1218 0.9324 0.0529 42582TIP3 OH298644 0.256 0.358 15.397 -1.0040 -0.4137 0.6894 42582TIP3 H198645 0.232 0.443 15.434 0.3364 0.3539 -0.1411 42582TIP3 H298646 0.239 0.367 15.303 2.6367 0.3011 -0.0200 42583TIP3 OH298647 6.678 11.228 10.310 -0.3805 -0.2658 0.2199 42583TIP3 H198648 6.758 11.256 10.264 -0.2001 -0.4588 0.4124 42583TIP3 H298649 6.617 11.205 10.240 -0.3646 0.1434 0.0647 42584TIP3 OH298650 10.045 9.987 2.288 0.4546 -0.6651 -0.0717 42584TIP3 H198651 10.020 10.007 2.197 -0.3675 -2.2616 -0.2278 42584TIP3 H298652 9.997 10.052 2.340 0.3218 -0.2271 -0.7170 42585TIP3 OH298653 5.607 2.736 10.183 -0.0539 0.4953 -0.1437 42585TIP3 H198654 5.512 2.729 10.183 -0.0560 0.4836 -0.8511 42585TIP3 H298655 5.625 2.825 10.155 0.1441 0.4591 -0.1345 42586TIP3 OH298656 5.722 2.259 0.066 -0.0438 -0.1409 -0.2831 42586TIP3 H198657 5.716 2.239 0.160 -0.2095 -1.9097 -0.6356 42586TIP3 H298658 5.653 2.323 0.050 0.6428 0.9677 0.9799 42587TIP3 OH298659 8.577 12.030 0.723 0.5017 -0.0980 0.2461 42587TIP3 H198660 8.571 11.938 0.696 -0.2561 -0.2178 0.7976 42587TIP3 H298661 8.493 12.049 0.765 1.1238 0.4799 1.2867 42588TIP3 OH298662 2.248 10.465 0.266 -0.3652 0.6698 -0.3708 42588TIP3 H198663 2.249 10.518 0.345 0.6951 0.3798 -0.1779 42588TIP3 H298664 2.235 10.529 0.195 -0.3856 1.0341 -0.0445 42589TIP3 OH298665 7.078 10.495 15.324 -0.1886 -0.0455 0.6339 42589TIP3 H198666 7.001 10.440 15.314 0.1117 -0.3516 -0.0307 42589TIP3 H298667 7.058 10.574 15.274 -0.1950 0.0130 0.7270 42590TIP3 OH298668 4.766 10.100 14.963 0.5407 0.5388 -0.3223 42590TIP3 H198669 4.860 10.117 14.969 0.6841 0.2780 -1.6295 42590TIP3 H298670 4.726 10.184 14.983 1.1201 1.2053 -1.8514 42591TIP3 OH298671 3.569 0.883 2.606 -0.1961 -0.1457 0.0702 42591TIP3 H198672 3.623 0.919 2.676 0.7667 0.9824 -1.1953 42591TIP3 H298673 3.479 0.896 2.636 0.1810 1.1050 0.7286 42592TIP3 OH298674 10.948 7.349 4.692 -0.6455 0.0698 -0.1568 42592TIP3 H198675 11.022 7.401 4.660 -0.4507 -0.0304 0.1358 42592TIP3 H298676 10.880 7.362 4.625 -0.5499 0.5838 -0.1646 42593TIP3 OH298677 4.518 2.457 11.494 -0.6724 0.1782 0.2549 42593TIP3 H198678 4.519 2.390 11.561 1.1276 -0.4706 -0.3591 42593TIP3 H298679 4.576 2.525 11.527 -1.1895 0.6891 0.1373 42594TIP3 OH298680 10.707 3.917 12.231 0.1619 -0.0836 -0.5438 42594TIP3 H198681 10.793 3.924 12.189 -0.0355 -0.8464 -1.1011 42594TIP3 H298682 10.724 3.937 12.323 0.8670 0.1304 -0.7067 42595TIP3 OH298683 7.924 7.044 10.012 -0.5676 -0.6735 -0.3362 42595TIP3 H198684 8.015 7.051 10.042 0.1836 -0.5928 -2.4794 42595TIP3 H298685 7.872 7.082 10.084 1.1990 0.7197 0.2842 42596TIP3 OH298686 3.866 10.476 1.380 0.5365 0.3242 0.2234 42596TIP3 H198687 3.919 10.397 1.371 0.6606 0.5585 -1.4217 42596TIP3 H298688 3.785 10.456 1.333 -0.5881 0.2298 2.0919 42597TIP3 OH298689 0.894 3.566 4.552 0.0178 -1.2737 0.8006 42597TIP3 H198690 0.949 3.599 4.481 1.4671 -2.0796 1.5007 42597TIP3 H298691 0.819 3.625 4.554 0.8542 -0.1352 -0.1959 42598TIP3 OH298692 9.572 6.419 0.397 0.2240 0.4661 -0.1786 42598TIP3 H198693 9.503 6.432 0.333 0.2031 1.8267 0.0855 42598TIP3 H298694 9.526 6.405 0.480 0.2371 1.4860 0.0181 42599TIP3 OH298695 11.819 4.930 9.849 0.1201 -0.7957 -0.7990 42599TIP3 H198696 11.841 4.910 9.940 0.1315 -0.3747 -0.7061 42599TIP3 H298697 11.792 5.022 9.851 0.0353 -0.8110 -1.2061 42600TIP3 OH298698 9.478 9.515 0.102 -0.0091 -0.4075 -0.4792 42600TIP3 H198699 9.533 9.458 0.047 1.3575 -0.7735 1.1505 42600TIP3 H298700 9.456 9.589 0.046 1.8529 -0.4496 -1.3645 42601TIP3 OH298701 4.516 11.726 15.277 0.3174 -0.4042 0.5741 42601TIP3 H198702 4.493 11.724 15.184 1.4558 0.1638 0.2547 42601TIP3 H298703 4.600 11.772 15.279 -0.3204 0.7316 2.0373 42602TIP3 OH298704 9.841 5.293 2.895 -0.2397 -0.0705 0.0291 42602TIP3 H198705 9.768 5.314 2.837 0.9605 0.4851 -1.3482 42602TIP3 H298706 9.861 5.201 2.876 -0.9712 -0.4279 0.8954 42603TIP3 OH298707 5.768 4.171 4.083 -1.3921 -0.4363 0.8794 42603TIP3 H198708 5.769 4.267 4.091 -0.7207 -0.5176 1.9364 42603TIP3 H298709 5.811 4.140 4.163 2.0266 -1.4893 -1.1459 42604TIP3 OH298710 2.061 12.081 2.902 0.7599 -0.0623 -0.0495 42604TIP3 H198711 2.018 12.117 2.979 2.3161 -0.3926 1.0073 42604TIP3 H298712 2.152 12.111 2.908 0.4811 1.7022 -2.8910 42605TIP3 OH298713 3.984 8.572 10.079 0.1204 -0.5431 0.4882 42605TIP3 H198714 3.965 8.659 10.114 1.4390 0.8433 -1.9545 42605TIP3 H298715 4.043 8.533 10.143 1.7234 1.5210 0.3799 42606TIP3 OH298716 9.939 4.047 11.290 0.0771 0.1351 0.4132 42606TIP3 H198717 9.931 3.952 11.289 -1.2219 0.1000 -4.0017 42606TIP3 H298718 10.032 4.063 11.307 0.8553 -2.0957 -1.2653 42607TIP3 OH298719 7.593 2.268 12.313 -0.5842 0.3961 -0.2095 42607TIP3 H198720 7.540 2.205 12.361 1.3917 -1.4036 -0.2383 42607TIP3 H298721 7.672 2.281 12.366 -0.6294 2.3683 -0.5304 42608TIP3 OH298722 8.603 2.903 14.363 0.7203 0.5556 -0.5038 42608TIP3 H198723 8.599 2.873 14.453 -0.1949 -0.3542 -0.8212 42608TIP3 H298724 8.678 2.857 14.325 0.4366 0.0852 -0.4955 42609TIP3 OH298725 2.428 11.269 12.232 -0.3055 0.2546 -0.3508 42609TIP3 H198726 2.416 11.175 12.216 0.3199 0.3539 -1.5865 42609TIP3 H298727 2.481 11.299 12.157 0.8397 1.2892 0.8213 42610TIP3 OH298728 8.990 9.559 1.254 0.2784 -0.1464 0.3604 42610TIP3 H198729 8.945 9.643 1.252 1.6081 0.5832 -0.1951 42610TIP3 H298730 8.948 9.511 1.325 -2.2717 -0.0435 -0.9356 42611TIP3 OH298731 9.449 12.014 11.477 0.9778 0.3123 0.2767 42611TIP3 H198732 9.363 11.984 11.507 0.6280 -1.0756 -1.8765 42611TIP3 H298733 9.469 12.089 11.533 -2.6608 2.1600 -0.5842 42612TIP3 OH298734 4.021 0.704 10.752 -0.0586 -0.7519 0.4442 42612TIP3 H198735 4.110 0.724 10.783 -0.1236 -0.2683 0.3203 42612TIP3 H298736 4.026 0.714 10.657 -0.1063 -1.2800 0.3848 42613TIP3 OH298737 11.933 7.198 14.990 0.4933 -0.2090 0.3201 42613TIP3 H198738 11.894 7.208 14.903 0.8958 -2.9689 -0.2568 42613TIP3 H298739 11.866 7.154 15.041 0.7542 0.2321 1.0563 42614TIP3 OH298740 9.367 11.778 11.976 -0.2449 -0.2469 0.9319 42614TIP3 H198741 9.460 11.796 11.985 -0.3372 1.4045 -0.7452 42614TIP3 H298742 9.324 11.851 12.019 -0.6690 1.1079 -1.5672 42615TIP3 OH298743 6.354 1.535 12.565 0.2220 -0.1618 0.6430 42615TIP3 H198744 6.421 1.549 12.632 1.0526 -2.9404 0.4953 42615TIP3 H298745 6.397 1.482 12.498 -1.6584 -0.6310 -0.2565 42616TIP3 OH298746 7.498 3.634 14.885 0.0708 0.2824 0.4125 42616TIP3 H198747 7.568 3.570 14.875 0.2989 0.5477 0.3013 42616TIP3 H298748 7.475 3.629 14.977 0.5929 0.5638 0.5612 42617TIP3 OH298749 6.989 8.275 2.432 0.0790 -0.2253 0.2632 42617TIP3 H198750 7.066 8.228 2.463 0.1001 -0.3933 -0.0414 42617TIP3 H298751 7.024 8.351 2.386 0.0711 -0.4176 -0.0642 42618TIP3 OH298752 10.084 9.915 11.231 0.7510 0.4906 -0.2053 42618TIP3 H198753 10.110 10.005 11.212 -0.3901 0.6234 -1.2478 42618TIP3 H298754 9.990 9.912 11.214 1.0706 -1.3381 -2.1416 42619TIP3 OH298755 11.804 9.424 15.250 -0.0496 -0.1178 -0.1724 42619TIP3 H198756 11.860 9.385 15.183 1.2337 1.5217 -0.1347 42619TIP3 H298757 11.863 9.438 15.325 -1.1140 -0.6138 0.7978 42620TIP3 OH298758 2.835 3.250 11.178 0.2794 -0.2864 -0.7603 42620TIP3 H198759 2.797 3.304 11.108 1.0186 0.8470 -0.3226 42620TIP3 H298760 2.827 3.305 11.257 3.7246 0.5034 -0.8121 42621TIP3 OH298761 9.006 3.126 2.793 -0.1674 -0.4124 -0.4640 42621TIP3 H198762 9.051 3.100 2.873 -0.5125 -2.3998 -0.8583 42621TIP3 H298763 9.063 3.094 2.723 0.2383 1.4867 -1.0505 42622TIP3 OH298764 11.884 11.500 10.479 -0.5035 -0.2932 -0.5139 42622TIP3 H198765 11.832 11.434 10.433 0.3570 0.2154 -2.3083 42622TIP3 H298766 11.844 11.583 10.454 -1.4348 -0.0608 1.5420 42623TIP3 OH298767 1.664 6.795 12.285 -0.7454 0.1066 0.3110 42623TIP3 H198768 1.673 6.741 12.364 -2.0302 -0.9304 -0.2149 42623TIP3 H298769 1.699 6.741 12.215 -2.8586 -0.4902 -0.3663 42624TIP3 OH298770 8.316 3.724 11.249 -0.0532 0.4019 0.1143 42624TIP3 H198771 8.245 3.660 11.257 0.5414 -0.0089 3.6259 42624TIP3 H298772 8.381 3.679 11.194 -0.3364 -1.3793 1.1530 42625TIP3 OH298773 1.048 10.994 12.756 0.0873 0.3708 -0.5232 42625TIP3 H198774 1.001 11.059 12.704 2.4107 0.0194 -3.3043 42625TIP3 H298775 1.027 10.911 12.714 -0.7371 -0.4227 1.3503 42626TIP3 OH298776 4.573 3.771 1.323 0.4742 -0.4195 -0.0012 42626TIP3 H198777 4.622 3.831 1.379 -0.7458 -0.3993 1.0805 42626TIP3 H298778 4.620 3.772 1.240 -0.0309 2.7641 -0.3609 42627TIP3 OH298779 10.813 12.055 3.576 -0.3912 0.4322 -0.5665 42627TIP3 H198780 10.756 11.979 3.571 0.2132 -0.1314 0.6520 42627TIP3 H298781 10.826 12.069 3.670 2.0457 0.0706 -0.7643 42628TIP3 OH298782 11.095 9.602 14.952 -0.0575 -0.4194 0.2511 42628TIP3 H198783 11.071 9.521 14.998 -0.0219 0.5024 1.9560 42628TIP3 H298784 11.015 9.628 14.906 -1.3714 0.6503 2.9154 42629TIP3 OH298785 0.955 11.450 1.612 -0.0752 -0.1364 0.2288 42629TIP3 H198786 0.917 11.491 1.690 0.2063 -1.0979 0.8832 42629TIP3 H298787 0.958 11.357 1.633 0.2784 -0.3701 -0.8247 42630TIP3 OH298788 6.101 10.372 10.849 -0.5943 0.0821 -0.6880 42630TIP3 H198789 6.180 10.320 10.836 -0.6951 -0.9858 2.2285 42630TIP3 H298790 6.038 10.337 10.786 1.2635 1.2957 -3.4310 42631TIP3 OH298791 7.121 11.106 9.941 -0.9553 -0.1197 -0.6462 42631TIP3 H198792 7.148 11.159 9.866 -0.2839 -2.1452 -1.9118 42631TIP3 H298793 7.046 11.153 9.978 0.0314 2.0677 -1.2336 42632TIP3 OH298794 3.144 9.517 5.288 -0.0344 0.9747 -0.5202 42632TIP3 H198795 3.125 9.557 5.373 -4.1058 0.3851 -0.9161 42632TIP3 H298796 3.169 9.427 5.309 -3.0677 0.1678 0.2012 42633TIP3 OH298797 3.760 0.653 6.100 0.1924 1.0856 -0.4563 42633TIP3 H198798 3.814 0.667 6.022 2.7349 -1.2159 0.7245 42633TIP3 H298799 3.794 0.714 6.165 -0.0601 1.1034 -0.3379 42634TIP3 OH298800 5.683 4.436 10.216 -0.2535 -0.2308 -0.2943 42634TIP3 H198801 5.606 4.379 10.212 -0.1818 -0.3394 -0.1147 42634TIP3 H298802 5.755 4.378 10.240 0.0052 -0.2455 -1.0774 42635TIP3 OH298803 7.288 11.089 13.069 0.0058 0.3095 -0.1573 42635TIP3 H198804 7.299 11.006 13.116 -0.0066 -0.1386 -0.9360 42635TIP3 H298805 7.285 11.155 13.138 0.9563 -0.2334 0.4336 42636TIP3 OH298806 4.897 10.194 5.804 0.7759 0.3152 -0.0214 42636TIP3 H198807 4.958 10.232 5.867 -1.2491 2.0008 1.0418 42636TIP3 H298808 4.844 10.133 5.855 0.4165 0.1832 -0.5424 42637TIP3 OH298809 8.287 2.472 13.335 0.7153 -0.2021 -0.0472 42637TIP3 H198810 8.231 2.516 13.399 1.6114 0.7307 0.1270 42637TIP3 H298811 8.244 2.486 13.251 -1.5930 -3.1995 0.4596 42638TIP3 OH298812 7.494 3.553 1.716 0.1246 -0.2642 0.1383 42638TIP3 H198813 7.436 3.486 1.751 -1.2240 0.4915 -0.5534 42638TIP3 H298814 7.552 3.576 1.788 0.7494 -2.2771 0.3334 42639TIP3 OH298815 2.035 8.832 2.620 -0.7222 0.2150 -0.3148 42639TIP3 H198816 1.994 8.841 2.706 -1.4942 0.4432 -0.6968 42639TIP3 H298817 2.118 8.787 2.637 -0.1956 1.5261 0.7152 42640TIP3 OH298818 3.311 7.527 5.368 0.0659 -0.4273 -0.2680 42640TIP3 H198819 3.388 7.583 5.360 -0.1513 0.0896 0.9887 42640TIP3 H298820 3.237 7.588 5.371 -0.3161 -0.8684 -0.5705 42641TIP3 OH298821 1.012 6.402 3.298 -0.0493 -0.0029 0.3700 42641TIP3 H198822 0.940 6.339 3.295 0.6726 -1.1327 3.2093 42641TIP3 H298823 1.091 6.349 3.291 0.5501 0.6860 1.5334 42642TIP3 OH298824 5.655 9.355 0.374 0.3012 -0.8189 0.1199 42642TIP3 H198825 5.664 9.292 0.445 1.2448 -2.4833 -1.3765 42642TIP3 H298826 5.713 9.321 0.305 0.2288 1.2758 -1.0575 42643TIP3 OH298827 9.204 4.377 14.947 -0.5093 -0.4570 0.4789 42643TIP3 H198828 9.170 4.415 14.866 0.0129 -0.3000 0.3299 42643TIP3 H298829 9.241 4.451 14.995 -0.7240 -0.5659 0.8181 42644TIP3 OH298830 9.141 8.231 0.132 -0.1215 -0.2621 0.2789 42644TIP3 H198831 9.062 8.186 0.163 0.3009 -0.3166 1.3205 42644TIP3 H298832 9.166 8.183 0.053 -0.5223 -0.9353 0.5491 42645TIP3 OH298833 8.787 9.269 13.434 -0.6676 0.0317 -0.0806 42645TIP3 H198834 8.697 9.238 13.418 -0.4495 -0.3645 -0.5677 42645TIP3 H298835 8.808 9.322 13.357 -1.1953 1.8212 0.9445 42646TIP3 OH298836 4.002 1.667 4.985 -0.0801 -0.3763 0.8984 42646TIP3 H198837 4.053 1.598 5.028 0.8898 -0.4609 -0.3461 42646TIP3 H298838 3.911 1.646 5.006 0.2438 -1.5964 1.1693 42647TIP3 OH298839 8.006 1.409 4.204 0.2123 -0.2191 0.3262 42647TIP3 H198840 8.024 1.391 4.112 -0.4157 1.3162 -0.1369 42647TIP3 H298841 7.996 1.323 4.245 1.2082 -0.9298 -0.8849 42648TIP3 OH298842 10.423 8.303 0.735 -0.4711 -0.0847 0.3607 42648TIP3 H198843 10.452 8.379 0.785 1.2936 -0.7822 0.4546 42648TIP3 H298844 10.331 8.292 0.760 -0.7887 2.0072 0.3150 42649TIP3 OH298845 6.597 1.804 10.373 0.1556 -0.2375 -0.2023 42649TIP3 H198846 6.538 1.792 10.298 -0.7006 -0.5186 0.5072 42649TIP3 H298847 6.652 1.726 10.373 -3.5068 -3.1780 2.7014 42650TIP3 OH298848 9.393 6.828 14.151 0.2505 0.7563 0.4700 42650TIP3 H198849 9.483 6.832 14.181 0.8916 0.1054 -1.2370 42650TIP3 H298850 9.341 6.823 14.232 1.8778 -1.3612 1.4793 42651TIP3 OH298851 8.108 7.084 14.408 0.3948 0.1331 0.2649 42651TIP3 H198852 8.104 7.154 14.473 0.2733 -0.5227 0.9804 42651TIP3 H298853 8.074 7.123 14.328 -0.1929 0.7334 0.7974 42652TIP3 OH298854 11.415 0.161 1.052 0.0956 -0.0030 0.1369 42652TIP3 H198855 11.378 0.219 0.985 2.2887 1.7939 0.3782 42652TIP3 H298856 11.380 0.075 1.030 -1.8517 1.0728 -1.3350 42653TIP3 OH298857 12.063 9.330 3.554 0.1711 -0.1167 -0.0519 42653TIP3 H198858 11.969 9.324 3.540 -0.2710 -0.5033 2.6677 42653TIP3 H298859 12.101 9.272 3.488 -1.4634 -0.1298 -1.0399 42654TIP3 OH298860 6.551 5.169 2.025 -0.4105 -0.3865 0.1205 42654TIP3 H198861 6.647 5.176 2.019 -0.4209 0.2565 0.5223 42654TIP3 H298862 6.521 5.171 1.935 -0.0848 0.2390 0.0211 42655TIP3 OH298863 10.706 3.715 14.685 0.0306 0.6036 -0.1826 42655TIP3 H198864 10.671 3.682 14.767 -0.5687 -0.8092 -0.9760 42655TIP3 H298865 10.792 3.673 14.677 1.2886 2.7894 0.9586 42656TIP3 OH298866 0.429 6.808 1.997 -0.0228 0.0440 0.4591 42656TIP3 H198867 0.458 6.867 2.067 -0.3528 1.1661 -0.3234 42656TIP3 H298868 0.348 6.848 1.965 -0.7446 -1.3300 0.4978 42657TIP3 OH298869 7.837 6.313 14.039 -0.1030 -0.5513 -0.2025 42657TIP3 H198870 7.798 6.334 14.124 -0.8422 2.4403 -1.1445 42657TIP3 H298871 7.868 6.398 14.006 -0.5958 -1.4618 -3.2514 42658TIP3 OH298872 8.747 11.578 11.124 -0.6839 -0.6592 0.2911 42658TIP3 H198873 8.705 11.597 11.040 0.2354 0.6662 0.1091 42658TIP3 H298874 8.699 11.631 11.188 0.5201 0.6959 0.1145 42659TIP3 OH298875 9.544 5.263 4.671 0.2704 0.0886 -0.0810 42659TIP3 H198876 9.633 5.293 4.652 -0.0440 1.1256 0.0087 42659TIP3 H298877 9.489 5.340 4.657 -0.5201 -0.3158 0.6684 42660TIP3 OH298878 5.123 1.220 1.303 0.4610 0.3895 -0.7552 42660TIP3 H198879 5.160 1.165 1.233 0.6078 -0.3262 -0.1270 42660TIP3 H298880 5.035 1.183 1.317 1.0836 -0.6299 0.6564 42661TIP3 OH298881 4.999 7.942 15.135 0.0922 -0.4173 -0.5877 42661TIP3 H198882 5.029 7.921 15.046 2.1469 0.0722 -0.0549 42661TIP3 H298883 5.012 8.037 15.142 0.8455 -0.5917 0.5481 42662TIP3 OH298884 6.480 7.106 0.558 -0.2504 0.6493 0.3510 42662TIP3 H198885 6.510 7.196 0.548 2.0216 0.1767 2.0993 42662TIP3 H298886 6.395 7.114 0.601 -1.5387 1.9649 -2.1974 42663TIP3 OH298887 10.917 0.923 14.297 -0.0318 -0.0745 -0.0791 42663TIP3 H198888 10.863 0.859 14.252 -2.2461 0.7181 1.2613 42663TIP3 H298889 11.006 0.893 14.285 -0.9086 -2.6988 -0.5617 42664TIP3 OH298890 11.226 10.760 5.410 0.0615 -0.1848 -0.0950 42664TIP3 H198891 11.184 10.835 5.369 -1.3402 -0.6761 0.3969 42664TIP3 H298892 11.274 10.718 5.338 -1.6389 -0.5370 -1.0785 42665TIP3 OH298893 1.592 9.864 1.558 -0.9863 0.1757 -0.2238 42665TIP3 H198894 1.615 9.817 1.639 -3.0110 -2.2112 -0.8889 42665TIP3 H298895 1.538 9.937 1.588 -2.8701 -1.4517 0.6273 42666TIP3 OH298896 2.400 12.035 0.527 -0.5713 0.5787 -0.1329 42666TIP3 H198897 2.331 12.076 0.580 -1.0499 0.3475 -0.5758 42666TIP3 H298898 2.363 12.030 0.439 0.3706 1.3380 -0.5906 42667TIP3 OH298899 6.827 0.541 13.900 -0.1369 0.4499 0.2522 42667TIP3 H198900 6.897 0.585 13.852 -1.0513 1.1642 -0.4626 42667TIP3 H298901 6.818 0.591 13.981 0.9739 -0.3694 0.9048 42668TIP3 OH298902 11.196 3.179 1.724 -0.0989 0.0241 0.2487 42668TIP3 H198903 11.251 3.248 1.763 -0.5543 0.2641 0.4812 42668TIP3 H298904 11.106 3.212 1.735 -0.2817 -0.3351 -0.1823 42669TIP3 OH298905 0.648 5.303 5.801 -0.1111 0.1198 0.1062 42669TIP3 H198906 0.658 5.398 5.792 1.4394 -0.1225 -1.1574 42669TIP3 H298907 0.712 5.278 5.867 1.3919 -0.3087 -1.4178 42670TIP3 OH298908 1.110 3.580 6.818 0.3317 0.0644 -0.3082 42670TIP3 H198909 1.076 3.571 6.729 2.2228 -0.0999 -1.0687 42670TIP3 H298910 1.058 3.650 6.857 1.4612 2.3576 -2.6223 42671TIP3 OH298911 11.986 10.789 10.513 0.4008 -0.1173 0.4223 42671TIP3 H198912 11.964 10.714 10.457 0.4786 -0.1734 0.4677 42671TIP3 H298913 11.913 10.795 10.575 -0.5647 0.9828 -0.7437 42672TIP3 OH298914 3.613 3.005 5.224 -0.4537 0.1248 0.2684 42672TIP3 H198915 3.589 2.978 5.135 -0.1503 -0.0124 0.2266 42672TIP3 H298916 3.649 3.093 5.215 0.8648 -0.4087 0.0533 42673TIP3 OH298917 9.382 10.665 4.419 0.2275 -0.2854 -0.6014 42673TIP3 H198918 9.321 10.723 4.465 -0.6949 0.7388 -2.9848 42673TIP3 H298919 9.393 10.704 4.333 -0.5026 -3.6430 -2.4117 42674TIP3 OH298920 7.063 0.709 2.389 -0.4326 0.1735 0.0257 42674TIP3 H198921 7.077 0.767 2.314 -2.2582 -1.0290 -1.3150 42674TIP3 H298922 7.150 0.675 2.409 -0.1859 -1.5871 -3.3570 42675TIP3 OH298923 6.427 6.431 5.052 -0.3005 -0.5040 -0.0262 42675TIP3 H198924 6.336 6.425 5.022 0.0014 -3.0143 -0.7017 42675TIP3 H298925 6.422 6.428 5.147 -0.9582 1.0922 0.0237 42676TIP3 OH298926 4.708 11.560 1.838 0.0818 0.4458 0.4788 42676TIP3 H198927 4.741 11.478 1.801 -0.9304 -0.0838 0.7069 42676TIP3 H298928 4.679 11.536 1.927 -0.8369 0.8895 0.3138 42677TIP3 OH298929 9.415 0.568 12.516 0.2283 -0.2716 -0.3260 42677TIP3 H198930 9.322 0.588 12.527 0.5009 1.1723 -0.4336 42677TIP3 H298931 9.456 0.598 12.598 0.7520 0.2308 -0.7644 42678TIP3 OH298932 10.911 7.667 4.109 0.1494 -0.2573 -0.2434 42678TIP3 H198933 10.850 7.738 4.128 0.0487 -0.6439 0.9163 42678TIP3 H298934 10.975 7.706 4.050 0.3278 0.9217 0.7000 42679TIP3 OH298935 10.954 10.886 10.956 0.2719 -0.4170 0.1210 42679TIP3 H198936 10.902 10.812 10.988 1.0548 -0.9572 0.1735 42679TIP3 H298937 10.931 10.959 11.015 -0.2325 -0.7140 0.2931 42680TIP3 OH298938 2.548 0.261 15.056 0.1100 0.4271 -0.2362 42680TIP3 H198939 2.511 0.295 15.137 1.0206 2.3044 -0.5700 42680TIP3 H298940 2.638 0.237 15.078 -0.3281 -1.3002 -0.1558 42681TIP3 OH298941 0.530 8.012 5.788 0.2326 -0.3942 0.5510 42681TIP3 H198942 0.624 8.032 5.791 0.1887 -0.1023 -0.0263 42681TIP3 H298943 0.493 8.061 5.862 0.6054 -0.9285 1.1061 42682TIP3 OH298944 5.965 5.450 3.247 -0.0184 0.6085 -0.1613 42682TIP3 H198945 6.021 5.477 3.174 0.3764 -0.8475 -0.4215 42682TIP3 H298946 6.011 5.376 3.286 -1.7138 -0.5971 -0.3398 42683TIP3 OH298947 7.118 4.567 13.340 0.2563 0.1340 0.7225 42683TIP3 H198948 7.109 4.552 13.246 1.3722 -0.5029 0.6986 42683TIP3 H298949 7.083 4.655 13.354 1.3022 0.7727 -0.5030 42684TIP3 OH298950 2.427 3.885 3.659 0.0624 0.2816 -0.0988 42684TIP3 H198951 2.462 3.796 3.661 0.5031 0.4561 0.7865 42684TIP3 H298952 2.498 3.939 3.695 -0.4292 0.8987 -0.0407 42685TIP3 OH298953 6.220 5.935 1.206 0.0448 0.4760 -0.0964 42685TIP3 H198954 6.273 5.880 1.148 -1.0296 -1.2493 0.4949 42685TIP3 H298955 6.277 6.009 1.226 1.3168 -0.0709 -1.4340 42686TIP3 OH298956 6.202 3.696 13.575 -0.2414 0.3000 0.2405 42686TIP3 H198957 6.138 3.630 13.602 0.3453 -0.5320 -0.3455 42686TIP3 H298958 6.285 3.666 13.613 -0.0523 0.9521 0.3491 42687TIP3 OH298959 9.037 5.052 2.956 -0.1401 -0.7472 -0.1300 42687TIP3 H198960 9.121 5.029 2.915 0.0594 -0.9031 0.3568 42687TIP3 H298961 9.053 5.043 3.050 -0.1752 1.0072 0.0805 42688TIP3 OH298962 11.101 11.260 14.249 -0.4151 -0.7185 -0.0439 42688TIP3 H198963 11.185 11.303 14.267 -0.6444 -0.3185 0.0720 42688TIP3 H298964 11.089 11.200 14.322 0.1442 -1.3499 -0.4596 42689TIP3 OH298965 1.957 2.814 3.143 0.5953 -0.1843 0.1132 42689TIP3 H198966 2.015 2.846 3.073 0.7251 1.1832 0.8123 42689TIP3 H298967 1.910 2.892 3.173 -2.0078 -1.3109 -0.7386 42690TIP3 OH298968 1.274 4.269 0.057 0.0614 -0.5669 0.3118 42690TIP3 H198969 1.290 4.180 0.026 0.4325 -0.2970 -0.2799 42690TIP3 H298970 1.196 4.261 0.112 -1.5332 -0.8130 -1.8808 42691TIP3 OH298971 11.542 3.467 0.051 0.1214 -0.2521 0.6056 42691TIP3 H198972 11.468 3.424 0.008 1.2167 -0.1561 -1.4690 42691TIP3 H298973 11.588 3.396 0.096 -0.2956 -0.5680 0.5443 42692TIP3 OH298974 8.856 4.485 15.410 0.3785 -0.1674 0.1438 42692TIP3 H198975 8.784 4.541 15.382 0.2780 0.5040 1.6553 42692TIP3 H298976 8.855 4.411 15.349 -0.2957 0.8334 -1.0904 42693TIP3 OH298977 1.276 6.600 3.471 -0.3153 0.4492 -0.4269 42693TIP3 H198978 1.254 6.693 3.481 0.0061 0.4805 0.0459 42693TIP3 H298979 1.365 6.600 3.436 0.3062 0.3398 1.0592 42694TIP3 OH298980 0.829 2.414 9.512 0.6226 0.3568 0.1717 42694TIP3 H198981 0.771 2.338 9.514 1.0892 -0.0155 -0.3355 42694TIP3 H298982 0.770 2.488 9.499 0.2137 0.0336 0.1570 42695TIP3 OH298983 11.755 8.548 13.379 0.3126 -0.3684 -0.0662 42695TIP3 H198984 11.781 8.610 13.311 -1.0343 -0.7489 -0.9479 42695TIP3 H298985 11.810 8.471 13.364 1.2004 0.1658 0.3440 42696TIP3 OH298986 10.164 1.407 9.364 -0.6338 0.0143 0.0654 42696TIP3 H198987 10.086 1.398 9.311 -0.3352 0.0174 -0.3827 42696TIP3 H298988 10.158 1.337 9.429 -0.3284 -0.8877 -0.8404 42697TIP3 OH298989 6.288 4.767 4.928 -0.0739 -0.1244 -0.0413 42697TIP3 H198990 6.359 4.832 4.926 -0.6452 0.5358 0.4767 42697TIP3 H298991 6.297 4.719 4.846 0.0597 0.9392 -0.6768 42698TIP3 OH298992 1.930 1.042 11.916 -0.5085 0.2814 0.4261 42698TIP3 H198993 1.905 1.042 12.009 -1.1142 0.0067 0.2712 42698TIP3 H298994 2.025 1.037 11.917 -0.4905 0.6052 1.0386 42699TIP3 OH298995 11.819 6.905 2.022 -0.1504 0.4454 0.4295 42699TIP3 H198996 11.838 6.829 2.077 1.3650 0.6812 0.2782 42699TIP3 H298997 11.773 6.966 2.079 1.0108 0.5039 1.3155 42700TIP3 OH298998 10.856 4.552 5.854 -0.0923 -0.3502 -0.0266 42700TIP3 H198999 10.832 4.509 5.772 -1.3817 0.0880 0.1045 42700TIP3 H299000 10.871 4.480 5.915 -2.6540 -0.6983 0.3152 42701TIP3 OH299001 9.712 11.971 0.642 0.4855 -0.2128 -0.1867 42701TIP3 H199002 9.749 11.883 0.635 -0.7895 -0.8385 0.5730 42701TIP3 H299003 9.674 11.988 0.556 1.8460 0.1451 -0.7429 42702TIP3 OH299004 1.407 3.031 10.149 -0.2044 -0.4379 0.1316 42702TIP3 H199005 1.437 2.966 10.212 -1.4354 -0.5730 0.6211 42702TIP3 H299006 1.437 3.115 10.184 -1.7047 -0.4062 1.4686 42703TIP3 OH299007 5.146 11.274 1.760 0.0904 0.3967 -0.2844 42703TIP3 H199008 5.236 11.305 1.748 0.5175 -0.4686 0.5891 42703TIP3 H299009 5.107 11.335 1.822 0.3444 0.2926 -0.0196 42704TIP3 OH299010 11.485 2.962 14.099 -0.1726 0.1209 0.1905 42704TIP3 H199011 11.553 2.962 14.032 1.7998 -1.0411 2.0657 42704TIP3 H299012 11.444 2.876 14.091 -1.8647 1.0066 -1.2721 42705TIP3 OH299013 9.481 6.645 5.068 0.5967 0.8640 -0.3912 42705TIP3 H199014 9.539 6.572 5.046 -2.0063 -1.6571 0.5222 42705TIP3 H299015 9.485 6.702 4.991 1.9200 -0.7967 -1.6404 42706TIP3 OH299016 1.371 0.033 5.287 0.0255 0.2427 0.0049 42706TIP3 H199017 1.429 0.050 5.361 0.0136 0.6822 -0.0892 42706TIP3 H299018 1.425 12.107 5.225 0.2537 0.5249 -0.0190 42707TIP3 OH299019 8.164 6.922 13.111 0.4071 -0.1381 -0.0419 42707TIP3 H199020 8.109 6.896 13.037 1.0221 0.3392 -0.6761 42707TIP3 H299021 8.181 7.015 13.097 -1.0680 0.4812 1.7576 42708TIP3 OH299022 8.582 7.526 14.045 -0.0664 0.8638 -0.1237 42708TIP3 H199023 8.514 7.487 14.100 -0.9239 1.5518 -0.6583 42708TIP3 H299024 8.648 7.559 14.107 0.2200 -0.5806 0.3588 42709TIP3 OH299025 8.075 2.109 0.036 -0.4608 -0.3676 -0.1125 42709TIP3 H199026 8.056 2.128 0.128 -1.4138 1.7283 -0.6777 42709TIP3 H299027 7.995 2.072 0.002 -0.2317 -0.7951 -0.1867 42710TIP3 OH299028 5.839 2.229 14.248 0.5545 0.0458 0.7850 42710TIP3 H199029 5.766 2.168 14.234 0.9634 0.0712 -2.1053 42710TIP3 H299030 5.797 2.315 14.254 0.2255 -0.1056 0.6923 42711TIP3 OH299031 10.081 5.433 10.419 0.0459 -0.4579 -0.4612 42711TIP3 H199032 10.142 5.367 10.388 0.0731 -0.7748 0.2347 42711TIP3 H299033 10.010 5.383 10.459 -0.5327 -0.0857 -1.0009 42712TIP3 OH299034 11.173 7.639 0.218 0.7939 -0.4563 0.2626 42712TIP3 H199035 11.167 7.585 0.139 2.6898 0.1852 -0.3646 42712TIP3 H299036 11.115 7.713 0.201 1.0820 -0.3959 -0.4753 42713TIP3 OH299037 8.651 2.592 0.313 0.2140 -0.1737 -0.0092 42713TIP3 H199038 8.687 2.559 0.396 0.4535 -1.0451 -0.4472 42713TIP3 H299039 8.580 2.532 0.292 0.1666 0.0329 -0.4505 42714TIP3 OH299040 3.533 4.353 12.015 -0.5432 0.1577 0.1031 42714TIP3 H199041 3.576 4.414 11.954 -0.6493 -0.7347 -0.8891 42714TIP3 H299042 3.503 4.409 12.087 1.5641 0.9362 0.4634 42715TIP3 OH299043 10.303 6.770 14.177 0.3284 -0.0801 -0.0594 42715TIP3 H199044 10.228 6.779 14.119 -0.0140 -1.1279 0.1968 42715TIP3 H299045 10.378 6.764 14.119 -0.0336 -1.3399 -0.4302 42716TIP3 OH299046 5.278 0.634 0.875 -0.3396 0.9217 -0.3266 42716TIP3 H199047 5.336 0.699 0.836 -0.7577 1.2043 -0.4836 42716TIP3 H299048 5.274 0.563 0.811 1.2412 0.0772 0.4519 42717TIP3 OH299049 3.105 10.103 13.783 0.2163 -0.3286 -0.2993 42717TIP3 H199050 3.044 10.116 13.710 -0.2657 0.3649 0.2127 42717TIP3 H299051 3.117 10.008 13.788 -0.4028 -0.4346 -0.7472 42718TIP3 OH299052 1.354 8.076 3.314 -0.0869 -0.2020 -0.9062 42718TIP3 H199053 1.395 8.076 3.227 -1.2003 -1.5368 -1.4729 42718TIP3 H299054 1.349 8.168 3.338 2.7704 0.0753 -1.0028 42719TIP3 OH299055 4.422 7.232 1.523 -0.1224 0.2202 0.6236 42719TIP3 H199056 4.402 7.192 1.607 2.0817 -1.0665 0.6282 42719TIP3 H299057 4.517 7.225 1.515 -0.0566 2.0755 -1.1268 42720TIP3 OH299058 0.702 8.925 2.516 0.0820 -0.5350 -0.4162 42720TIP3 H199059 0.786 8.880 2.519 0.5233 0.2816 -0.2932 42720TIP3 H299060 0.688 8.943 2.423 -0.1357 -0.9877 -0.4746 42721TIP3 OH299061 6.650 10.416 3.826 -0.3179 -0.5537 0.3113 42721TIP3 H199062 6.727 10.466 3.852 0.0530 -0.5765 -0.7075 42721TIP3 H299063 6.620 10.374 3.907 -0.9730 1.7214 1.3300 42722TIP3 OH299064 6.469 6.326 13.338 -0.0386 -0.1177 0.0500 42722TIP3 H199065 6.428 6.244 13.368 2.2845 -1.9294 -1.3321 42722TIP3 H299066 6.528 6.298 13.268 -0.1057 2.9830 -1.3786 42723TIP3 OH299067 9.657 0.576 13.847 -0.2490 -0.7157 0.1604 42723TIP3 H199068 9.591 0.597 13.912 -0.5381 -1.3260 0.0762 42723TIP3 H299069 9.628 0.492 13.810 0.6281 -1.0434 0.1978 42724TIP3 OH299070 6.932 9.531 0.437 0.4343 -0.4353 -0.0606 42724TIP3 H199071 7.025 9.547 0.425 0.2447 0.8299 -0.0034 42724TIP3 H299072 6.892 9.558 0.354 -0.3278 3.4629 1.3381 42725TIP3 OH299073 5.530 9.488 15.078 -0.4992 0.3932 -0.1721 42725TIP3 H199074 5.583 9.410 15.058 -1.7384 -0.2421 -1.1604 42725TIP3 H299075 5.593 9.552 15.111 0.6469 -0.8230 0.1039 42726TIP3 OH299076 11.219 6.335 0.404 0.0220 0.4578 0.0693 42726TIP3 H199077 11.227 6.292 0.489 1.4960 1.5111 0.4930 42726TIP3 H299078 11.295 6.393 0.398 0.6352 -0.4545 -2.4886 42727TIP3 OH299079 4.848 5.712 4.826 -0.3415 0.0392 -0.0650 42727TIP3 H199080 4.833 5.618 4.818 -3.7716 0.5128 -0.4201 42727TIP3 H299081 4.912 5.731 4.757 -1.5497 -1.6587 -1.7699 42728TIP3 OH299082 9.683 8.577 5.201 -0.3562 -0.3648 -0.3807 42728TIP3 H199083 9.611 8.597 5.142 -0.4611 1.5692 0.3254 42728TIP3 H299084 9.671 8.637 5.275 1.6967 -0.2905 -0.0337 42729TIP3 OH299085 7.762 3.243 11.463 -0.2901 0.0739 -0.2811 42729TIP3 H199086 7.674 3.242 11.426 -0.1917 1.4169 -0.5894 42729TIP3 H299087 7.751 3.213 11.553 -1.2462 1.2849 0.0235 42730TIP3 OH299088 6.977 9.287 11.790 0.3531 -0.5015 0.4142 42730TIP3 H199089 6.883 9.275 11.776 0.6377 -0.9186 -1.3767 42730TIP3 H299090 6.983 9.325 11.878 -1.4586 -0.7622 0.7011 42731TIP3 OH299091 8.102 3.261 2.596 -0.1239 0.2551 0.1305 42731TIP3 H199092 8.035 3.324 2.622 -0.6691 -1.5699 3.7234 42731TIP3 H299093 8.177 3.279 2.653 0.0268 -1.6933 0.6157 42732TIP3 OH299094 10.765 9.339 11.213 -0.0765 -0.5907 -0.2204 42732TIP3 H199095 10.794 9.304 11.296 1.2269 -2.0269 -1.2361 42732TIP3 H299096 10.831 9.405 11.190 -1.5884 1.4343 0.8448 42733TIP3 OH299097 6.809 8.039 3.214 -0.2282 0.6154 -0.0467 42733TIP3 H199098 6.849 8.044 3.301 -0.9366 0.6397 0.2901 42733TIP3 H299099 6.879 8.063 3.154 0.9174 -1.5774 0.3330 42734TIP3 OH299100 9.262 11.001 14.433 0.2920 -0.5182 -0.2270 42734TIP3 H199101 9.349 10.961 14.436 -0.0494 -1.2420 0.7684 42734TIP3 H299102 9.244 11.026 14.524 0.5922 2.1804 -0.8379 42735TIP3 OH299103 12.012 6.840 12.555 -0.1440 0.4775 0.2609 42735TIP3 H199104 12.017 6.753 12.595 3.0959 0.4550 0.0607 42735TIP3 H299105 11.937 6.835 12.497 0.9729 -2.8631 -1.1451 42736TIP3 OH299106 9.358 7.028 3.616 -0.5070 -0.4079 0.1206 42736TIP3 H199107 9.449 7.000 3.626 -0.0853 1.5187 2.7717 42736TIP3 H299108 9.363 7.099 3.552 -0.0578 -0.0436 0.5497 42737TIP3 OH299109 4.608 7.066 10.766 0.1600 0.1253 -0.0028 42737TIP3 H199110 4.664 7.011 10.710 -0.8831 -0.6889 -0.2804 42737TIP3 H299111 4.523 7.022 10.765 -0.0855 0.5274 1.6270 42738TIP3 OH299112 9.715 4.486 2.358 0.3103 0.1844 -0.2905 42738TIP3 H199113 9.763 4.448 2.431 1.7165 1.4261 -0.5259 42738TIP3 H299114 9.683 4.570 2.391 -1.4420 -0.4659 -0.2501 42739TIP3 OH299115 8.768 3.305 3.141 0.1452 -0.3895 -0.3671 42739TIP3 H199116 8.829 3.353 3.085 -0.0893 1.5611 0.9541 42739TIP3 H299117 8.707 3.263 3.081 -0.9316 2.7312 -1.6332 42740TIP3 OH299118 4.521 3.218 11.874 -0.5587 -0.0788 -0.1171 42740TIP3 H199119 4.590 3.159 11.843 -0.5719 -0.4263 0.4921 42740TIP3 H299120 4.493 3.181 11.958 -0.7928 0.6176 0.1258 42741TIP3 OH299121 10.621 11.211 15.183 -0.2799 0.1452 -0.2244 42741TIP3 H199122 10.691 11.147 15.199 0.2148 0.4690 -1.0145 42741TIP3 H299123 10.543 11.158 15.167 0.2030 -0.3032 -1.2450 42742TIP3 OH299124 0.237 3.730 1.185 0.1127 0.3458 0.3122 42742TIP3 H199125 0.259 3.775 1.267 1.1696 1.8145 -0.7308 42742TIP3 H299126 0.288 3.776 1.118 -0.5793 -0.9463 -1.1507 42743TIP3 OH299127 0.522 4.134 9.964 -0.4075 0.3699 -0.2414 42743TIP3 H199128 0.449 4.091 10.011 1.0022 -1.3862 0.4696 42743TIP3 H299129 0.525 4.089 9.880 0.2872 -0.0615 0.0101 42744TIP3 OH299130 9.310 10.571 2.201 0.3993 -0.4319 0.1781 42744TIP3 H199131 9.350 10.495 2.243 1.3317 -0.8617 -1.3928 42744TIP3 H299132 9.242 10.535 2.145 0.2701 -0.0187 0.0649 42745TIP3 OH299133 0.973 7.457 6.037 0.3002 -0.2596 0.2135 42745TIP3 H199134 1.002 7.477 6.125 -0.9332 -2.0184 1.0818 42745TIP3 H299135 0.887 7.500 6.030 1.0865 1.2444 -0.7610 42746TIP3 OH299136 3.604 1.771 3.261 -0.1074 -0.1718 -0.0773 42746TIP3 H199137 3.522 1.816 3.284 0.6684 0.9991 0.4827 42746TIP3 H299138 3.632 1.812 3.180 0.8187 0.6823 0.6526 42747TIP3 OH299139 11.203 7.849 0.628 0.0541 0.2184 0.8380 42747TIP3 H199140 11.245 7.774 0.586 -2.0838 -1.1464 0.9882 42747TIP3 H299141 11.124 7.864 0.576 0.2611 2.1734 1.0286 42748TIP3 OH299142 0.181 6.803 4.602 0.1249 0.0032 0.3877 42748TIP3 H199143 0.203 6.763 4.518 0.1179 -0.2722 0.5164 42748TIP3 H299144 0.146 6.731 4.655 -0.1659 0.2367 0.5195 42749TIP3 OH299145 10.250 5.640 1.665 -0.2231 -0.3834 -0.4400 42749TIP3 H199146 10.278 5.726 1.635 -0.8669 -0.9635 -2.9416 42749TIP3 H299147 10.176 5.657 1.722 0.5809 0.7631 0.3150 42750TIP3 OH299148 10.814 8.833 1.921 0.0651 0.2533 -0.5013 42750TIP3 H199149 10.779 8.862 1.837 -0.2928 -1.5406 -1.0280 42750TIP3 H299150 10.868 8.757 1.898 2.0849 1.2688 0.6141 42751TIP3 OH299151 6.948 8.599 12.272 0.2197 -0.2321 0.3525 42751TIP3 H199152 7.040 8.623 12.285 0.5370 -1.6178 0.8280 42751TIP3 H299153 6.912 8.670 12.219 1.4639 0.5293 0.4947 42752TIP3 OH299154 4.402 11.872 10.675 0.3917 -0.1568 0.2303 42752TIP3 H199155 4.350 11.937 10.722 -1.9443 0.6870 -3.1473 42752TIP3 H299156 4.481 11.919 10.649 0.9665 -0.1766 1.8149 42753TIP3 OH299157 5.735 4.882 3.163 0.3732 -0.6573 0.4074 42753TIP3 H199158 5.807 4.872 3.225 0.5452 -0.1240 0.3023 42753TIP3 H299159 5.704 4.793 3.147 -0.8652 -0.6906 2.6459 42754TIP3 OH299160 8.542 11.272 9.157 0.0449 -0.6421 0.3828 42754TIP3 H199161 8.485 11.204 9.193 -0.2687 -0.2237 0.6968 42754TIP3 H299162 8.511 11.284 9.067 -0.4862 -0.2983 0.6054 42755TIP3 OH299163 0.675 8.847 0.617 0.4629 0.3628 0.2098 42755TIP3 H199164 0.689 8.754 0.600 -0.1276 0.5278 -1.3587 42755TIP3 H299165 0.728 8.892 0.552 -0.3434 1.0875 0.0278 42756TIP3 OH299166 9.968 0.254 10.214 0.5534 -0.0855 -0.4103 42756TIP3 H199167 9.990 0.338 10.174 0.7694 -0.4130 -0.9942 42756TIP3 H299168 9.873 0.259 10.229 0.5408 0.2025 -0.5757 42757TIP3 OH299169 6.535 11.166 9.620 -0.0185 0.0991 0.3151 42757TIP3 H199170 6.449 11.141 9.587 0.3765 -0.0296 -0.6802 42757TIP3 H299171 6.557 11.245 9.571 0.7492 -0.3067 -0.0203 42758TIP3 OH299172 11.937 1.409 4.237 0.1630 0.3289 0.0861 42758TIP3 H199173 12.032 1.414 4.227 0.0835 1.1979 -0.2680 42758TIP3 H299174 11.903 1.479 4.182 -0.6823 0.0977 0.2991 42759TIP3 OH299175 1.596 7.934 13.178 0.2738 0.3612 -0.1059 42759TIP3 H199176 1.669 7.899 13.127 0.4816 1.4621 -0.5994 42759TIP3 H299177 1.519 7.916 13.124 0.1552 -0.7751 0.4014 42760TIP3 OH299178 4.950 5.308 15.150 0.2628 0.3409 0.3979 42760TIP3 H199179 5.044 5.325 15.143 -0.0657 3.0175 1.3006 42760TIP3 H299180 4.937 5.284 15.242 0.1697 -1.2352 0.0068 42761TIP3 OH299181 2.655 0.389 0.006 0.4079 -0.3239 -0.2247 42761TIP3 H199182 2.614 0.463 15.423 1.7401 0.4906 -0.1297 42761TIP3 H299183 2.738 0.378 15.422 0.3721 -1.5690 -0.0212 42762TIP3 OH299184 1.784 1.649 0.121 0.0083 -0.0998 -0.4149 42762TIP3 H199185 1.747 1.713 0.181 -3.3844 -1.8514 -0.3351 42762TIP3 H299186 1.808 1.699 0.043 -1.0764 1.4669 0.2178 42763TIP3 OH299187 3.565 8.357 2.560 -0.4502 0.3114 -0.5774 42763TIP3 H199188 3.506 8.286 2.584 -0.2615 0.9520 2.0565 42763TIP3 H299189 3.649 8.314 2.544 0.0324 -0.0369 2.3917 42764TIP3 OH299190 5.174 11.127 11.646 0.5005 0.3028 0.0746 42764TIP3 H199191 5.163 11.221 11.631 0.8657 0.3553 0.1150 42764TIP3 H299192 5.268 11.117 11.666 0.7609 -0.2609 -1.3286 42765TIP3 OH299193 5.182 9.736 1.592 0.8099 0.0993 0.1114 42765TIP3 H199194 5.104 9.718 1.540 2.3931 -0.8380 -2.1097 42765TIP3 H299195 5.200 9.654 1.638 -0.0798 0.6596 1.5482 42766TIP3 OH299196 0.866 7.609 9.927 -0.0551 -0.0105 0.4002 42766TIP3 H199197 0.917 7.537 9.963 0.8803 0.7500 0.6373 42766TIP3 H299198 0.854 7.669 10.001 -1.3684 -0.1948 0.3684 42767TIP3 OH299199 6.967 2.275 2.393 -0.6508 -0.3258 0.2448 42767TIP3 H199200 6.993 2.282 2.485 0.6026 -1.7045 0.0309 42767TIP3 H299201 6.953 2.182 2.379 1.5931 -0.4785 -1.5442 42768TIP3 OH299202 7.016 2.336 1.132 -0.2012 -0.3667 0.2199 42768TIP3 H199203 7.081 2.266 1.129 0.0809 -0.1038 0.1287 42768TIP3 H299204 6.984 2.335 1.222 -2.0899 -2.3056 -0.3883 42769TIP3 OH299205 5.903 8.342 12.775 0.1739 0.1873 -0.0231 42769TIP3 H199206 5.863 8.257 12.756 0.1586 0.4541 -1.2777 42769TIP3 H299207 5.833 8.406 12.761 -0.0617 0.3726 1.7728 42770TIP3 OH299208 0.676 3.677 0.219 -0.0329 0.1072 -0.2141 42770TIP3 H199209 0.602 3.620 0.197 -0.7922 1.6946 -2.0646 42770TIP3 H299210 0.709 3.707 0.134 1.1170 1.4292 0.6641 42771TIP3 OH299211 10.891 5.773 0.297 0.1497 -0.2811 0.4928 42771TIP3 H199212 10.870 5.778 0.390 -0.6838 0.1495 0.2899 42771TIP3 H299213 10.834 5.837 0.255 1.0529 0.0869 -0.2356 42772TIP3 OH299214 0.926 8.166 2.417 -0.1530 0.2905 -0.2574 42772TIP3 H199215 0.884 8.220 2.484 0.1907 0.2994 -0.0496 42772TIP3 H299216 0.858 8.103 2.391 -0.2587 0.2357 0.1532 42773TIP3 OH299217 6.442 4.835 0.974 0.2936 0.5392 0.2096 42773TIP3 H199218 6.476 4.913 1.017 1.2558 1.3296 -1.8643 42773TIP3 H299219 6.512 4.806 0.916 -1.2501 0.1297 -1.5657 42774TIP3 OH299220 10.326 1.596 11.580 -0.1637 -0.3131 0.6060 42774TIP3 H199221 10.346 1.643 11.499 -1.1955 -1.2873 -0.2366 42774TIP3 H299222 10.310 1.666 11.644 2.1033 0.4837 0.3899 42775TIP3 OH299223 6.692 4.279 0.581 -0.6983 0.0070 -0.1365 42775TIP3 H199224 6.634 4.321 0.517 -1.5536 0.2073 0.7426 42775TIP3 H299225 6.653 4.193 0.596 -1.6617 0.6862 1.5560 42776TIP3 OH299226 11.792 4.679 1.584 -0.6147 0.1502 0.7035 42776TIP3 H199227 11.782 4.620 1.659 1.6063 -0.0688 0.8837 42776TIP3 H299228 11.753 4.632 1.511 -0.1120 -0.9588 1.1245 42777TIP3 OH299229 9.304 11.553 10.426 0.3320 0.0674 -0.1773 42777TIP3 H199230 9.316 11.602 10.508 0.9449 0.9568 -0.7790 42777TIP3 H299231 9.363 11.595 10.364 -0.0727 -0.6408 -1.0658 42778TIP3 OH299232 1.437 11.265 4.443 -0.2723 0.2832 0.0589 42778TIP3 H199233 1.459 11.347 4.397 -2.5500 0.7182 -0.3926 42778TIP3 H299234 1.366 11.290 4.502 0.7298 -0.8756 1.8080 42779TIP3 OH299235 3.446 7.264 2.595 0.3656 -0.3145 -0.1977 42779TIP3 H199236 3.477 7.209 2.523 -1.8003 -0.5973 -1.0036 42779TIP3 H299237 3.436 7.203 2.668 1.0705 -0.3376 -0.1167 42780TIP3 OH299238 5.525 0.989 9.599 -0.1275 -0.1900 -0.2757 42780TIP3 H199239 5.595 0.977 9.535 -1.3423 -0.3917 -1.6373 42780TIP3 H299240 5.568 0.984 9.684 1.0892 -3.6768 -0.9386 42781TIP3 OH299241 5.421 0.365 12.744 -0.0645 -0.1435 -0.3967 42781TIP3 H199242 5.414 0.352 12.839 -0.4845 -0.9139 -0.5238 42781TIP3 H299243 5.333 0.394 12.718 0.5879 2.1063 -0.2683 42782TIP3 OH299244 10.855 4.130 10.541 0.3896 0.4426 0.1040 42782TIP3 H199245 10.798 4.161 10.611 -0.2896 -0.5700 0.0210 42782TIP3 H299246 10.818 4.167 10.461 -0.8921 -1.1633 -0.0845 42783TIP3 OH299247 10.690 5.490 15.186 0.0103 0.1115 0.2420 42783TIP3 H199248 10.681 5.574 15.232 0.4839 0.7809 -0.8445 42783TIP3 H299249 10.785 5.478 15.178 -0.0564 0.4278 -1.2627 42784TIP3 OH299250 7.890 8.897 5.723 -0.4477 0.2651 -0.4614 42784TIP3 H199251 7.974 8.897 5.678 -1.0642 1.0281 -1.6583 42784TIP3 H299252 7.878 8.987 5.751 -2.0700 0.8175 -2.6953 42785TIP3 OH299253 11.445 9.021 1.153 -0.1011 -0.2261 0.4533 42785TIP3 H199254 11.485 9.107 1.154 0.8777 -0.6756 1.2809 42785TIP3 H299255 11.399 9.014 1.237 -1.7732 0.1935 -0.3817 42786TIP3 OH299256 1.648 10.889 3.458 0.2593 -0.2964 -0.5591 42786TIP3 H199257 1.622 10.797 3.456 2.0020 -0.8693 0.5782 42786TIP3 H299258 1.743 10.887 3.450 0.4716 1.3125 0.8949 42787TIP3 OH299259 10.248 3.623 2.804 -0.8017 -0.8920 -0.3827 42787TIP3 H199260 10.204 3.544 2.833 -0.7080 -0.9042 -0.2742 42787TIP3 H299261 10.218 3.636 2.714 -1.8263 -0.3282 0.0330 42788TIP3 OH299262 6.058 3.966 1.936 0.3228 -0.2690 -0.3349 42788TIP3 H199263 5.967 3.993 1.945 -0.4460 -2.4720 -0.8850 42788TIP3 H299264 6.063 3.883 1.984 1.5334 -1.1869 -1.9678 42789TIP3 OH299265 11.798 8.452 0.066 0.4227 -0.3775 0.4596 42789TIP3 H199266 11.828 8.429 15.440 -2.4415 0.2194 -0.8077 42789TIP3 H299267 11.772 8.544 0.060 -1.2738 -0.7455 1.4541 42790TIP3 OH299268 3.425 10.125 15.023 0.0034 -0.5743 -0.2206 42790TIP3 H199269 3.385 10.073 15.093 0.0103 -0.6231 -0.2521 42790TIP3 H299270 3.392 10.086 14.942 -0.3823 -0.2235 -0.2392 42791TIP3 OH299271 8.267 4.219 10.508 0.5131 -0.2698 -0.3068 42791TIP3 H199272 8.321 4.268 10.570 0.3683 0.4732 -0.7692 42791TIP3 H299273 8.208 4.167 10.564 0.5985 0.1539 0.1819 42792TIP3 OH299274 4.497 10.937 2.023 0.6595 0.2674 -0.0044 42792TIP3 H199275 4.430 10.916 2.089 -0.0909 0.2828 -0.7452 42792TIP3 H299276 4.580 10.918 2.067 0.1200 -1.8600 0.2254 42793TIP3 OH299277 12.078 4.831 2.193 -0.0295 -0.1180 0.0209 42793TIP3 H199278 12.015 4.830 2.121 0.2275 1.7806 -0.2643 42793TIP3 H299279 12.024 4.842 2.272 -0.1981 -0.7880 0.0092 42794TIP3 OH299280 11.298 1.252 3.246 -0.2306 -0.4955 0.6414 42794TIP3 H199281 11.205 1.269 3.263 -1.0766 -2.2328 -1.6309 42794TIP3 H299282 11.340 1.337 3.254 -2.3443 0.6877 0.0028 42795TIP3 OH299283 8.890 0.181 12.092 0.0712 -0.2535 0.4391 42795TIP3 H199284 8.859 0.217 12.175 -0.0458 -0.1987 0.3726 42795TIP3 H299285 8.850 0.094 12.087 1.6598 -1.0863 1.3785 42796TIP3 OH299286 3.514 0.550 10.238 -0.0251 0.5136 0.4157 42796TIP3 H199287 3.433 0.591 10.267 -0.4109 -0.6926 1.1428 42796TIP3 H299288 3.486 0.491 10.168 0.5438 1.6015 -0.7508 42797TIP3 OH299289 5.612 0.983 13.942 -0.6463 -0.1832 -0.8537 42797TIP3 H199290 5.619 0.887 13.934 4.2859 -0.1218 -0.3355 42797TIP3 H299291 5.629 1.015 13.853 1.4192 0.1070 -0.4139 42798TIP3 OH299292 10.084 11.037 10.364 -0.5533 0.4838 0.1835 42798TIP3 H199293 10.060 10.944 10.363 -1.0126 0.5731 1.4118 42798TIP3 H299294 10.167 11.041 10.318 0.5786 -0.8719 1.9723 42799TIP3 OH299295 10.269 0.478 2.977 -0.0774 0.1963 -0.0989 42799TIP3 H199296 10.266 0.573 2.989 0.8702 0.2866 -0.4737 42799TIP3 H299297 10.310 0.445 3.056 -1.1539 0.0033 0.3986 42800TIP3 OH299298 4.570 11.717 10.936 -0.8514 0.2282 -0.1646 42800TIP3 H199299 4.550 11.806 10.964 -0.6203 0.1613 0.2201 42800TIP3 H299300 4.664 11.717 10.918 -0.7330 -0.0852 0.4142 42801TIP3 OH299301 7.401 2.145 0.879 0.2409 0.4998 0.3661 42801TIP3 H199302 7.424 2.059 0.844 -1.4658 -0.1736 0.8387 42801TIP3 H299303 7.485 2.189 0.890 1.1763 -1.1991 0.3676 42802TIP3 OH299304 10.370 8.701 11.871 -1.3578 0.5838 -0.7000 42802TIP3 H199305 10.297 8.761 11.853 -1.0223 1.7792 1.6070 42802TIP3 H299306 10.438 8.756 11.909 -0.0918 -0.8944 -0.7103 42803TIP3 OH299307 6.569 8.320 2.625 0.0778 0.3099 -0.1551 42803TIP3 H199308 6.499 8.334 2.561 1.2429 1.0147 -1.3362 42803TIP3 H299309 6.583 8.407 2.664 0.2714 0.1674 0.0929 42804TIP3 OH299310 6.880 1.752 0.258 0.1663 0.8895 -0.3274 42804TIP3 H199311 6.831 1.812 0.203 -0.1602 -0.2577 -1.3197 42804TIP3 H299312 6.814 1.693 0.294 0.8012 -0.9940 -2.0854 42805TIP3 OH299313 11.762 3.182 1.231 0.5771 -0.3575 0.6877 42805TIP3 H199314 11.853 3.210 1.222 0.5821 0.1253 1.9810 42805TIP3 H299315 11.715 3.261 1.259 -0.4860 -0.2973 -1.1120 42806TIP3 OH299316 4.865 0.912 13.033 -0.1877 0.2771 0.2305 42806TIP3 H199317 4.819 0.986 12.994 -0.2367 0.8105 1.2701 42806TIP3 H299318 4.854 0.841 12.969 2.6943 1.9829 -2.4580 42807TIP3 OH299319 11.043 3.515 12.801 -0.4392 -0.6215 0.3162 42807TIP3 H199320 11.083 3.532 12.716 -0.3071 1.0094 0.6688 42807TIP3 H299321 10.949 3.519 12.785 -0.4159 -0.4617 0.2279 42808TIP3 OH299322 0.949 4.176 11.221 0.8418 0.4840 0.1455 42808TIP3 H199323 0.886 4.108 11.244 1.6649 -0.7754 -1.1180 42808TIP3 H299324 0.993 4.142 11.143 0.8134 2.7980 -0.9629 42809TIP3 OH299325 7.356 5.453 11.255 0.6735 -0.0418 -0.1436 42809TIP3 H199326 7.360 5.480 11.346 -0.0390 -0.9705 0.1694 42809TIP3 H299327 7.414 5.514 11.210 1.5349 0.0279 1.0188 42810TIP3 OH299328 6.444 1.086 3.837 0.2027 0.1712 0.8530 42810TIP3 H199329 6.531 1.056 3.865 -0.4708 0.1012 3.0788 42810TIP3 H299330 6.452 1.181 3.834 1.2160 0.0966 -2.2573 42811TIP3 OH299331 3.932 4.841 11.523 -0.1850 0.6335 -0.1597 42811TIP3 H199332 3.998 4.909 11.505 -0.1142 0.2554 -1.4364 42811TIP3 H299333 3.861 4.860 11.461 -0.2778 -0.2963 -0.3499 42812TIP3 OH299334 3.910 0.938 1.430 0.0686 0.8433 0.2991 42812TIP3 H199335 3.965 0.893 1.365 1.3778 -1.0479 2.5632 42812TIP3 H299336 3.821 0.906 1.411 0.7769 -1.7884 0.9569 42813TIP3 OH299337 9.863 2.773 9.749 0.4715 -0.3965 0.0032 42813TIP3 H199338 9.816 2.813 9.823 1.6236 2.0294 -0.4974 42813TIP3 H299339 9.800 2.711 9.712 -1.4570 0.9418 0.8440 42814TIP3 OH299340 2.229 2.862 15.017 -0.2570 -0.0486 -0.8538 42814TIP3 H199341 2.272 2.936 14.974 0.9278 -0.2447 -0.0664 42814TIP3 H299342 2.242 2.788 14.958 0.8331 -0.1840 -0.4679 42815TIP3 OH299343 1.402 9.502 2.054 0.3067 -0.0016 0.6029 42815TIP3 H199344 1.405 9.412 2.084 0.6494 -0.0270 0.4978 42815TIP3 H299345 1.401 9.555 2.134 -2.4098 -0.1390 0.7425 42816TIP3 OH299346 8.401 0.787 1.987 -0.4639 -0.6837 -0.4185 42816TIP3 H199347 8.453 0.794 2.067 0.2715 0.1609 -0.9516 42816TIP3 H299348 8.395 0.693 1.971 -0.3002 -0.8491 0.4151 42817TIP3 OH299349 10.650 4.118 3.666 0.5480 1.0026 -0.0182 42817TIP3 H199350 10.669 4.206 3.699 2.6558 -0.1315 2.1277 42817TIP3 H299351 10.594 4.079 3.734 -0.1754 0.5895 -0.8365 42818TIP3 OH299352 5.792 4.537 2.916 0.2599 0.2614 -0.0720 42818TIP3 H199353 5.774 4.616 2.864 0.1772 -0.1970 -0.7523 42818TIP3 H299354 5.782 4.566 3.007 -0.7339 0.8021 -0.3346 42819TIP3 OH299355 7.321 1.932 12.284 -0.4594 0.6057 -0.2678 42819TIP3 H199356 7.268 1.932 12.204 2.8894 1.4331 -2.6755 42819TIP3 H299357 7.344 1.840 12.297 1.2424 0.7392 -1.9797 42820TIP3 OH299358 0.649 8.233 2.886 0.0650 -0.4223 0.4767 42820TIP3 H199359 0.648 8.155 2.831 1.2511 1.3498 -2.2486 42820TIP3 H299360 0.702 8.207 2.962 -2.7587 -3.3698 1.6848 42821TIP3 OH299361 2.050 10.194 6.431 0.2612 0.6466 -0.6897 42821TIP3 H199362 2.061 10.102 6.409 0.1268 0.3407 0.4350 42821TIP3 H299363 2.087 10.202 6.519 1.4993 1.9608 -1.2875 42822TIP3 OH299364 3.366 8.063 11.510 -0.0580 -0.1074 0.3858 42822TIP3 H199365 3.400 8.066 11.421 -0.3875 1.2909 0.2773 42822TIP3 H299366 3.421 8.124 11.559 -0.9708 0.4813 0.7160 42823TIP3 OH299367 5.433 11.671 12.083 -0.6835 0.0641 -0.0369 42823TIP3 H199368 5.388 11.615 12.147 0.9841 -1.6226 -0.2583 42823TIP3 H299369 5.386 11.655 12.001 -0.7472 -0.3596 0.0789 42824TIP3 OH299370 0.097 1.088 10.431 -0.4774 -0.2407 -0.1470 42824TIP3 H199371 0.122 1.117 10.519 0.4597 -1.9093 0.1759 42824TIP3 H299372 0.135 1.001 10.423 1.5746 0.7894 -3.1253 42825TIP3 OH299373 0.606 5.561 5.803 0.1871 0.1881 0.0006 42825TIP3 H199374 0.517 5.559 5.839 -0.9317 -2.3992 -2.5171 42825TIP3 H299375 0.616 5.650 5.768 -1.8051 0.2479 -0.5097 42826TIP3 OH299376 6.218 3.751 2.012 1.0947 -0.0603 -0.4037 42826TIP3 H199377 6.187 3.675 1.962 -0.9010 0.3228 0.1676 42826TIP3 H299378 6.166 3.750 2.092 -0.0705 2.7475 -1.0299 42827TIP3 OH299379 4.208 10.444 12.866 -0.1786 -0.5997 0.2637 42827TIP3 H199380 4.137 10.437 12.802 0.6353 -1.3955 -0.5874 42827TIP3 H299381 4.172 10.407 12.946 -1.1193 0.1411 0.1953 42828TIP3 OH299382 7.768 0.546 0.797 -0.1776 0.6582 0.0859 42828TIP3 H199383 7.822 0.467 0.790 -0.8010 0.0934 1.2676 42828TIP3 H299384 7.781 0.592 0.715 -0.1569 -0.9132 -0.8330 42829TIP3 OH299385 7.200 4.082 12.960 -0.1018 -0.6274 -0.1914 42829TIP3 H199386 7.288 4.047 12.948 0.1680 -0.7028 1.7618 42829TIP3 H299387 7.185 4.081 13.055 -1.8359 0.2944 -0.3969 42830TIP3 OH299388 5.892 11.728 2.859 0.5574 -0.3803 -0.1926 42830TIP3 H199389 5.807 11.763 2.883 -0.3543 -0.7827 -2.6152 42830TIP3 H299390 5.940 11.802 2.823 -0.0968 -0.8267 -2.0775 42831TIP3 OH299391 9.467 10.194 11.319 -0.2498 -0.2019 -0.1028 42831TIP3 H199392 9.402 10.129 11.346 -0.6564 0.5327 0.7619 42831TIP3 H299393 9.477 10.251 11.396 -0.2860 1.0507 -0.9915 42832TIP3 OH299394 9.394 5.842 14.531 0.3991 0.0662 0.4269 42832TIP3 H199395 9.354 5.824 14.616 1.6015 -0.6405 0.8698 42832TIP3 H299396 9.348 5.919 14.499 -1.8525 -1.1257 0.5381 42833TIP3 OH299397 7.015 11.946 0.774 -0.0211 0.0964 0.5702 42833TIP3 H199398 7.076 11.966 0.703 -0.6701 -0.0794 -0.0464 42833TIP3 H299399 6.935 11.994 0.752 -1.1090 -1.9260 -0.1660 42834TIP3 OH299400 11.097 7.060 13.458 0.1116 -0.0853 -0.0066 42834TIP3 H199401 11.140 6.990 13.506 0.1363 -1.4444 -1.9098 42834TIP3 H299402 11.128 7.140 13.500 1.2619 -1.1473 1.2681 42835TIP3 OH299403 8.120 1.613 9.601 0.0295 -0.4322 0.5440 42835TIP3 H199404 8.025 1.615 9.590 -0.0326 0.4694 1.1348 42835TIP3 H299405 8.146 1.525 9.573 -0.8867 -0.4564 -0.2808 42836TIP3 OH299406 3.011 7.428 1.583 -0.3105 -0.2279 -0.6409 42836TIP3 H199407 2.933 7.383 1.551 -0.3894 0.1997 -1.0541 42836TIP3 H299408 3.082 7.366 1.567 -0.4179 -0.2088 -1.2126 42837TIP3 OH299409 6.480 1.308 14.736 0.1757 -0.1747 -0.0465 42837TIP3 H199410 6.391 1.296 14.703 -0.1330 1.0903 0.2775 42837TIP3 H299411 6.505 1.395 14.706 0.3966 0.4697 1.8781 42838TIP3 OH299412 9.124 4.557 15.187 -0.4430 -0.1022 0.1572 42838TIP3 H199413 9.184 4.607 15.241 -1.8124 1.3120 0.4505 42838TIP3 H299414 9.125 4.469 15.225 1.2172 -0.0468 0.2875 42839TIP3 OH299415 6.251 2.543 3.303 0.1434 0.0638 -0.4753 42839TIP3 H199416 6.175 2.486 3.313 1.0761 -1.6487 -2.3422 42839TIP3 H299417 6.224 2.626 3.341 -1.3533 -1.5329 2.2403 42840TIP3 OH299418 4.420 7.396 0.994 0.3653 0.1974 0.3665 42840TIP3 H199419 4.367 7.358 1.064 0.0639 1.0199 0.5979 42840TIP3 H299420 4.384 7.359 0.913 -0.0074 0.0996 0.5762 42841TIP3 OH299421 8.805 10.891 10.241 -0.3132 -0.1007 0.0220 42841TIP3 H199422 8.892 10.874 10.203 -0.5811 -1.6450 0.0329 42841TIP3 H299423 8.744 10.872 10.169 -0.7520 -1.7077 0.7628 42842TIP3 OH299424 5.742 3.141 14.934 0.3043 0.2880 -0.2932 42842TIP3 H199425 5.783 3.103 15.012 -0.5607 0.9364 0.4994 42842TIP3 H299426 5.717 3.065 14.881 -0.2305 -0.2277 0.6614 42843TIP3 OH299427 11.981 0.476 11.766 -0.6992 -0.0729 -0.0411 42843TIP3 H199428 12.059 0.424 11.747 -0.0785 0.8148 0.0321 42843TIP3 H299429 12.003 0.522 11.847 -1.4585 -0.1173 0.1976 42844TIP3 OH299430 11.823 4.045 11.436 -0.0230 -0.5254 0.0836 42844TIP3 H199431 11.739 4.057 11.480 -0.5984 -0.0666 -1.0791 42844TIP3 H299432 11.813 3.962 11.388 0.3549 -0.7034 0.3149 42845TIP3 OH299433 7.172 3.903 9.762 0.4918 0.3257 0.8571 42845TIP3 H199434 7.136 3.981 9.719 -0.1353 0.0071 0.8032 42845TIP3 H299435 7.100 3.868 9.814 0.9372 0.1009 1.3400 42846TIP3 OH299436 11.179 7.204 0.732 -0.9938 -0.0898 -0.0674 42846TIP3 H199437 11.222 7.278 0.774 0.2074 -2.1769 2.7592 42846TIP3 H299438 11.203 7.211 0.640 -0.1938 2.4954 0.2677 42847TIP3 OH299439 5.756 2.051 15.312 0.6560 -0.1499 0.1217 42847TIP3 H199440 5.749 2.134 15.359 -0.8830 -0.4563 0.4980 42847TIP3 H299441 5.689 2.057 15.243 -0.9142 -1.8154 1.3933 42848TIP3 OH299442 9.458 7.652 0.761 0.2188 -0.2518 -0.2509 42848TIP3 H199443 9.526 7.643 0.695 0.5811 -0.5686 0.1603 42848TIP3 H299444 9.376 7.641 0.713 0.4601 -0.0085 -0.7253 42849TIP3 OH299445 5.282 3.863 0.768 0.6747 -0.6592 0.2247 42849TIP3 H199446 5.284 3.869 0.863 0.0630 -2.7365 0.4028 42849TIP3 H299447 5.234 3.941 0.740 0.5972 -0.1843 1.6170 42850TIP3 OH299448 1.654 0.349 2.704 -0.0771 0.2261 -0.3207 42850TIP3 H199449 1.570 0.393 2.688 -0.0043 0.1075 -1.0356 42850TIP3 H299450 1.708 0.416 2.747 -0.8041 0.0482 0.9404 42851TIP3 OH299451 10.760 3.755 0.989 0.0111 0.0280 0.1722 42851TIP3 H199452 10.847 3.777 1.021 1.0880 2.5624 -3.8700 42851TIP3 H299453 10.703 3.769 1.065 2.6935 1.7173 2.0427 42852TIP3 OH299454 7.339 9.139 10.460 0.6102 -1.1501 0.4787 42852TIP3 H199455 7.320 9.162 10.369 0.3796 -2.2764 0.2237 42852TIP3 H299456 7.318 9.045 10.466 -2.4009 -0.5104 2.4898 42853TIP3 OH299457 11.197 10.177 12.725 -0.7788 -0.2463 -0.2052 42853TIP3 H199458 11.183 10.227 12.806 -0.7343 -0.9367 0.2403 42853TIP3 H299459 11.286 10.199 12.699 0.7004 -2.9582 2.0926 42854TIP3 OH299460 5.382 3.977 3.487 0.1247 -0.1116 0.1497 42854TIP3 H199461 5.458 4.016 3.444 0.1003 1.5638 1.5363 42854TIP3 H299462 5.418 3.937 3.567 -0.0906 -1.6784 -0.4961 42855TIP3 OH299463 7.037 5.564 9.997 -0.5207 -0.1168 0.1941 42855TIP3 H199464 7.112 5.589 9.943 0.1159 -0.6618 0.8103 42855TIP3 H299465 7.016 5.475 9.969 0.0069 -0.5209 1.0270 42856TIP3 OH299466 6.362 10.133 4.098 -0.5258 -0.3841 0.4040 42856TIP3 H199467 6.324 10.141 4.011 -2.7318 -0.1407 1.3048 42856TIP3 H299468 6.362 10.039 4.116 1.4260 -0.5875 -0.4116 42857TIP3 OH299469 0.701 10.193 13.841 0.5598 -0.1804 -0.2462 42857TIP3 H199470 0.787 10.233 13.857 0.6402 -1.0837 2.0227 42857TIP3 H299471 0.656 10.200 13.925 -1.7712 0.5855 -1.4806 42858TIP3 OH299472 5.652 2.639 0.932 -0.3183 -0.3215 -0.7956 42858TIP3 H199473 5.747 2.630 0.922 -0.5778 -2.1186 -2.2761 42858TIP3 H299474 5.625 2.560 0.979 -1.2630 -0.6988 -1.9262 42859TIP3 OH299475 8.556 11.686 5.563 0.1231 0.2105 0.3932 42859TIP3 H199476 8.619 11.643 5.621 0.6767 0.5567 0.0640 42859TIP3 H299477 8.472 11.647 5.585 0.5706 -0.8589 0.2894 42860TIP3 OH299478 2.325 9.364 3.880 -0.8273 -0.1180 0.5883 42860TIP3 H199479 2.378 9.443 3.868 -2.3405 0.6124 -2.1836 42860TIP3 H299480 2.344 9.310 3.804 -2.6712 -0.6213 0.4264 42861TIP3 OH299481 6.529 2.497 11.208 -0.1962 0.4478 0.4380 42861TIP3 H199482 6.604 2.447 11.242 1.4861 2.8507 0.5054 42861TIP3 H299483 6.523 2.573 11.266 -0.4960 2.0639 -1.5950 42862TIP3 OH299484 8.872 5.039 12.138 -0.6497 0.0691 0.0398 42862TIP3 H199485 8.933 5.061 12.068 -1.2687 1.1059 -0.1978 42862TIP3 H299486 8.927 5.027 12.215 -0.1465 1.2310 -0.1135 42863TIP3 OH299487 1.607 2.456 2.605 0.9120 0.4028 0.1969 42863TIP3 H199488 1.544 2.413 2.663 -0.0704 -0.4497 -1.4121 42863TIP3 H299489 1.655 2.384 2.564 0.3998 0.8654 -1.2929 42864TIP3 OH299490 11.479 8.836 6.392 0.0328 0.3765 0.8795 42864TIP3 H199491 11.530 8.911 6.423 -0.0093 0.5883 0.4424 42864TIP3 H299492 11.520 8.760 6.434 0.7842 0.5303 0.4303 42865TIP3 OH299493 5.176 5.073 5.289 -0.2900 -0.1037 0.4174 42865TIP3 H199494 5.223 5.040 5.213 0.7528 -1.0794 1.4447 42865TIP3 H299495 5.244 5.097 5.351 -1.1342 -0.3426 1.4622 42866TIP3 OH299496 6.857 6.561 11.173 -0.5022 -0.1944 -0.1759 42866TIP3 H199497 6.767 6.584 11.149 -0.3996 0.9548 0.4268 42866TIP3 H299498 6.905 6.644 11.164 1.0545 -1.2744 -2.8442 42867TIP3 OH299499 3.776 8.685 13.398 0.2058 -0.2872 -0.1280 42867TIP3 H199500 3.819 8.600 13.393 -0.3589 -0.7355 1.7663 42867TIP3 H299501 3.728 8.683 13.481 -2.0438 0.8552 -1.2943 42868TIP3 OH299502 3.128 1.472 2.023 -0.2499 -0.3481 0.1740 42868TIP3 H199503 3.154 1.549 1.972 -2.8890 -0.5217 -1.6797 42868TIP3 H299504 3.134 1.500 2.114 0.4186 1.4843 -0.3901 42869TIP3 OH299505 1.893 10.212 5.385 0.1691 -0.5809 -0.4265 42869TIP3 H199506 1.938 10.152 5.326 2.6439 0.3973 0.3469 42869TIP3 H299507 1.930 10.193 5.471 -1.9364 -0.6255 0.5354 42870TIP3 OH299508 5.028 0.680 4.737 -0.0234 -0.1695 0.4119 42870TIP3 H199509 5.072 0.727 4.809 -0.8543 0.0690 0.7785 42870TIP3 H299510 5.098 0.633 4.693 0.5662 0.0067 1.1364 42871TIP3 OH299511 7.757 12.008 5.344 0.3045 0.3067 0.0529 42871TIP3 H199512 7.739 11.965 5.261 -1.9822 1.1373 0.0484 42871TIP3 H299513 7.764 12.101 5.322 -0.9584 0.6077 0.8418 42872TIP3 OH299514 3.636 7.040 13.638 -0.5083 -0.4307 -0.0843 42872TIP3 H199515 3.564 6.998 13.686 0.9702 0.2021 2.9438 42872TIP3 H299516 3.713 6.989 13.663 0.7671 1.7426 0.6824 42873TIP3 OH299517 9.544 5.923 13.149 -0.5269 0.6008 0.7283 42873TIP3 H199518 9.528 5.859 13.220 -0.6409 -0.1535 0.0388 42873TIP3 H299519 9.608 5.983 13.185 0.9807 -0.9584 0.7897 42874TIP3 OH299520 10.865 11.100 14.585 0.4081 0.0127 0.0193 42874TIP3 H199521 10.879 11.033 14.651 2.0008 -0.3235 -0.6246 42874TIP3 H299522 10.792 11.066 14.533 -0.4285 -0.0220 1.1765 42875TIP3 OH299523 11.069 5.467 12.117 -0.8059 0.1586 -0.1159 42875TIP3 H199524 11.118 5.396 12.075 -0.5226 -0.5785 1.4136 42875TIP3 H299525 11.053 5.530 12.046 1.4878 -0.0249 -0.8775 42876TIP3 OH299526 9.169 9.727 11.415 0.0089 0.1334 0.5302 42876TIP3 H199527 9.130 9.722 11.328 0.6584 1.2984 0.1441 42876TIP3 H299528 9.098 9.707 11.475 -0.4202 -0.8064 -0.2691 42877TIP3 OH299529 5.836 10.712 11.401 -0.5557 0.3752 -0.1960 42877TIP3 H199530 5.890 10.792 11.399 -1.6761 1.1513 -0.6839 42877TIP3 H299531 5.746 10.744 11.400 -1.2478 -0.7107 4.4054 42878TIP3 OH299532 0.780 2.610 11.468 -0.1725 0.1229 0.2052 42878TIP3 H199533 0.718 2.604 11.396 -0.0306 -0.5622 0.1290 42878TIP3 H299534 0.818 2.522 11.474 -0.6535 -0.0077 1.5313 42879TIP3 OH299535 1.081 4.086 15.062 -0.3101 -0.1821 0.6321 42879TIP3 H199536 1.171 4.117 15.072 -0.0007 -0.0154 -1.8624 42879TIP3 H299537 1.087 4.019 14.993 -1.5441 -3.1264 3.1692 42880TIP3 OH299538 10.907 0.446 13.133 0.8443 -1.2256 -0.2856 42880TIP3 H199539 10.887 0.374 13.073 0.3755 0.6800 -2.5713 42880TIP3 H299540 10.830 0.452 13.190 -0.8898 -0.2079 -2.5801 42881TIP3 OH299541 10.478 3.739 14.871 -0.4832 -0.4924 0.5770 42881TIP3 H199542 10.464 3.755 14.777 -0.7794 -0.8602 0.5589 42881TIP3 H299543 10.393 3.756 14.911 -0.2252 0.1867 0.8531 42882TIP3 OH299544 2.612 10.115 12.978 0.3898 -0.0137 -0.0053 42882TIP3 H199545 2.580 10.034 13.019 0.9468 -0.3939 -0.3100 42882TIP3 H299546 2.552 10.129 12.904 1.1759 -0.9806 -0.8578 42883TIP3 OH299547 9.468 7.854 2.787 0.5544 -0.3619 -1.1633 42883TIP3 H199548 9.385 7.857 2.740 0.2661 -2.1844 -0.8204 42883TIP3 H299549 9.523 7.794 2.736 0.9116 -0.8365 -0.2480 42884TIP3 OH299550 0.836 0.823 1.757 0.3498 -0.4870 -0.3201 42884TIP3 H199551 0.810 0.890 1.694 -2.1615 0.0955 1.2260 42884TIP3 H299552 0.787 0.843 1.836 2.2644 -2.0706 1.3872 42885TIP3 OH299553 4.376 2.420 11.243 -0.2637 -0.1882 0.0590 42885TIP3 H199554 4.325 2.501 11.240 1.2450 0.7971 -0.4123 42885TIP3 H299555 4.428 2.428 11.324 0.4710 -0.2975 -0.3957 42886TIP3 OH299556 3.876 4.066 12.686 -0.1423 -0.1031 0.2919 42886TIP3 H199557 3.878 4.007 12.761 -1.4802 -0.1124 0.3476 42886TIP3 H299558 3.784 4.065 12.657 0.1130 0.8067 -0.6115 42887TIP3 OH299559 2.757 10.492 4.058 -0.2285 -0.4169 -0.0267 42887TIP3 H199560 2.687 10.461 4.000 0.1848 -0.7825 -0.3358 42887TIP3 H299561 2.836 10.489 4.005 -0.0458 0.4386 0.1795 42888TIP3 OH299562 4.267 0.095 15.442 -0.8194 0.2640 -0.3788 42888TIP3 H199563 4.301 0.068 15.357 -2.4758 -2.0457 -0.4374 42888TIP3 H299564 4.233 0.014 0.019 -1.2330 1.4537 1.9608 42889TIP3 OH299565 4.845 4.434 14.087 -0.0734 -0.0066 0.1173 42889TIP3 H199566 4.800 4.435 14.003 1.5500 -1.3222 -0.8279 42889TIP3 H299567 4.821 4.350 14.126 0.7829 -0.2984 0.0350 42890TIP3 OH299568 0.421 8.747 14.294 -0.1359 -0.2015 -0.1264 42890TIP3 H199569 0.400 8.654 14.282 1.7300 -0.6221 -0.4765 42890TIP3 H299570 0.342 8.785 14.333 0.1559 -2.6532 3.3217 42891TIP3 OH299571 3.560 10.273 12.175 -0.0241 0.1418 -0.2141 42891TIP3 H199572 3.650 10.246 12.157 0.1335 -1.4064 2.3117 42891TIP3 H299573 3.569 10.361 12.213 0.2757 0.5294 -1.1636 42892TIP3 OH299574 2.171 3.391 1.042 -0.1802 0.5761 0.0373 42892TIP3 H199575 2.184 3.366 0.951 -2.0164 -0.5817 0.0505 42892TIP3 H299576 2.088 3.439 1.043 -0.5935 -0.1011 1.1963 42893TIP3 OH299577 2.028 10.436 11.857 0.3834 -0.4828 0.1502 42893TIP3 H199578 2.038 10.386 11.938 -1.2331 -0.4379 0.4117 42893TIP3 H299579 1.934 10.452 11.850 0.4485 -0.7681 -1.9292 42894TIP3 OH299580 12.008 6.571 13.143 0.2066 0.2160 0.4703 42894TIP3 H199581 11.958 6.584 13.223 1.1900 2.8553 0.7295 42894TIP3 H299582 11.942 6.570 13.073 -0.5592 -1.0676 1.1837 42895TIP3 OH299583 4.211 2.575 13.250 -0.2024 0.2879 -0.2832 42895TIP3 H199584 4.290 2.626 13.230 -0.4662 0.3650 -1.1647 42895TIP3 H299585 4.140 2.639 13.252 -0.2236 0.2547 0.7561 42896TIP3 OH299586 9.506 6.378 14.511 -0.7474 0.2787 -0.4158 42896TIP3 H199587 9.416 6.409 14.513 -0.3786 1.4274 -0.9077 42896TIP3 H299588 9.501 6.293 14.467 -1.7077 -0.1377 0.4821 42897TIP3 OH299589 10.622 2.777 14.593 0.4668 -0.3926 -0.1425 42897TIP3 H199590 10.556 2.777 14.524 -1.6820 -0.9822 1.8032 42897TIP3 H299591 10.639 2.684 14.610 1.2195 -0.2479 -0.0668 42898TIP3 OH299592 0.043 5.316 1.366 0.1383 0.0836 -0.6092 42898TIP3 H199593 0.033 5.249 1.434 -0.2487 -0.7088 -1.4270 42898TIP3 H299594 0.105 5.379 1.403 -0.3525 -0.1383 0.6198 42899TIP3 OH299595 10.528 7.660 2.774 0.1475 -0.3519 0.0355 42899TIP3 H199596 10.486 7.626 2.695 -0.1039 0.6424 -0.2696 42899TIP3 H299597 10.620 7.669 2.750 -0.1570 1.3162 -0.6498 42900TIP3 OH299598 6.765 0.168 14.616 -0.0308 -0.1675 -0.1513 42900TIP3 H199599 6.702 0.240 14.618 -0.6979 -0.7448 1.6517 42900TIP3 H299600 6.734 0.107 14.684 0.8506 -1.8638 -1.2056 42901TIP3 OH299601 11.271 11.476 14.378 0.1975 -0.1713 0.1147 42901TIP3 H199602 11.277 11.556 14.326 2.2376 -0.5366 -0.2714 42901TIP3 H299603 11.292 11.503 14.467 -2.0063 0.2085 0.5798 42902TIP3 OH299604 2.100 1.615 12.801 0.1627 -0.1726 0.0086 42902TIP3 H199605 2.163 1.588 12.867 1.3369 -1.6267 -1.6170 42902TIP3 H299606 2.019 1.571 12.827 -0.0169 1.0112 1.6267 42903TIP3 OH299607 2.486 9.433 5.264 0.3697 0.2681 0.1262 42903TIP3 H199608 2.487 9.347 5.307 1.4519 0.2466 0.0836 42903TIP3 H299609 2.530 9.491 5.325 -2.0674 1.2676 1.0312 42904TIP3 OH299610 5.028 0.509 0.468 0.1569 -0.8494 0.1586 42904TIP3 H199611 4.949 0.541 0.423 0.4427 -2.2081 -1.3999 42904TIP3 H299612 5.003 0.507 0.561 -1.3512 -0.4603 -0.2064 42905TIP3 OH299613 6.173 11.893 13.572 -0.2175 0.5050 0.2409 42905TIP3 H199614 6.189 11.812 13.621 -0.7105 0.2224 -0.0531 42905TIP3 H299615 6.078 11.898 13.565 -0.1550 0.4064 -0.9029 42906TIP3 OH299616 11.987 7.758 11.389 0.0868 0.0243 -0.0668 42906TIP3 H199617 12.071 7.733 11.428 -0.0946 1.0222 1.0302 42906TIP3 H299618 11.941 7.804 11.459 -0.9223 0.4871 -0.9983 42907TIP3 OH299619 3.715 9.080 10.522 -0.2174 -0.1235 -0.6622 42907TIP3 H199620 3.773 9.031 10.581 -2.8648 0.0877 2.3935 42907TIP3 H299621 3.774 9.130 10.466 2.5703 -0.3714 1.8258 42908TIP3 OH299622 0.329 9.352 0.480 0.3537 0.0730 -0.5660 42908TIP3 H199623 0.262 9.293 0.446 -1.2115 2.1438 -1.3275 42908TIP3 H299624 0.344 9.415 0.409 3.4943 -0.5541 -0.5830 42909TIP3 OH299625 1.363 9.185 1.618 1.1387 -1.0958 -0.2242 42909TIP3 H199626 1.397 9.193 1.707 0.9187 -0.4262 -0.1980 42909TIP3 H299627 1.406 9.255 1.569 0.0236 -0.4189 -0.2536 42910TIP3 OH299628 8.832 10.677 11.910 0.2106 -0.0323 0.1844 42910TIP3 H199629 8.767 10.612 11.885 -0.2902 -0.2796 1.9478 42910TIP3 H299630 8.812 10.695 12.002 0.4055 2.5259 -0.2094 42911TIP3 OH299631 11.902 9.916 3.862 0.2010 0.4922 0.0025 42911TIP3 H199632 11.952 9.946 3.785 1.0302 -0.9092 -0.0435 42911TIP3 H299633 11.968 9.886 3.923 -0.5333 -1.8780 -0.2482 42912TIP3 OH299634 6.220 2.445 10.650 -0.2258 0.3540 -0.7043 42912TIP3 H199635 6.169 2.368 10.673 -0.2687 1.0351 1.7223 42912TIP3 H299636 6.165 2.519 10.675 0.9213 1.1280 -0.3897 42913TIP3 OH299637 3.544 1.969 0.166 0.2693 -0.3425 -0.2234 42913TIP3 H199638 3.480 1.975 0.237 -1.1530 -2.6827 -1.1938 42913TIP3 H299639 3.627 1.950 0.210 -0.0444 0.8911 0.9492 42914TIP3 OH299640 6.712 9.809 14.398 -0.5521 -0.9316 -0.6152 42914TIP3 H199641 6.680 9.836 14.485 -0.2011 -0.6056 -0.5835 42914TIP3 H299642 6.646 9.844 14.338 -0.4074 -0.5072 -0.5316 42915TIP3 OH299643 0.990 7.114 0.866 -0.1163 -0.3413 0.5251 42915TIP3 H199644 0.902 7.094 0.836 -0.3705 0.9160 0.3633 42915TIP3 H299645 0.981 7.131 0.960 -0.2738 0.8856 0.3110 42916TIP3 OH299646 3.440 6.015 1.333 0.0659 -0.3621 -0.1049 42916TIP3 H199647 3.430 6.098 1.286 -0.7155 0.2588 1.1020 42916TIP3 H299648 3.487 5.958 1.272 -0.9217 0.3979 -1.6392 42917TIP3 OH299649 0.319 7.557 5.345 -0.0091 -0.2588 0.6351 42917TIP3 H199650 0.317 7.552 5.440 0.2935 -1.2937 0.6007 42917TIP3 H299651 0.268 7.481 5.316 0.7889 -0.5613 -0.0179 42918TIP3 OH299652 10.128 6.065 15.307 -0.4769 0.2119 0.3320 42918TIP3 H199653 10.082 5.987 15.338 -1.5149 0.6056 -0.1800 42918TIP3 H299654 10.203 6.073 15.366 0.2423 -1.7436 -0.2441 42919TIP3 OH299655 6.967 4.388 1.629 0.0128 -0.2616 0.5274 42919TIP3 H199656 6.927 4.469 1.660 -0.5317 -0.1630 -0.4246 42919TIP3 H299657 6.910 4.357 1.559 1.6742 -0.0281 -0.9990 42920TIP3 OH299658 2.330 0.946 3.314 -0.6847 -0.8137 0.1491 42920TIP3 H199659 2.419 0.977 3.303 -1.2536 1.0436 0.3446 42920TIP3 H299660 2.339 0.857 3.347 1.0801 -0.6228 0.2753 42921TIP3 OH299661 9.485 7.238 2.826 -0.4353 -0.1119 0.0140 42921TIP3 H199662 9.549 7.172 2.853 0.2892 0.4719 -0.2421 42921TIP3 H299663 9.417 7.235 2.893 -1.8573 -3.0201 -1.3821 42922TIP3 OH299664 7.458 7.511 13.386 -0.4587 0.2576 0.1747 42922TIP3 H199665 7.461 7.426 13.428 -0.5379 0.0269 -0.2768 42922TIP3 H299666 7.549 7.535 13.371 -0.4416 0.1825 0.1633 42923TIP3 OH299667 0.744 4.857 1.070 0.1826 0.1909 -0.3968 42923TIP3 H199668 0.687 4.907 1.128 2.7251 0.8776 1.7093 42923TIP3 H299669 0.701 4.862 0.984 -3.4784 -0.4083 1.2033 42924TIP3 OH299670 4.181 5.447 12.351 0.6766 0.4045 -0.0616 42924TIP3 H199671 4.199 5.517 12.288 1.1162 0.0442 -0.3416 42924TIP3 H299672 4.264 5.435 12.398 0.3524 0.6695 0.5905 42925TIP3 OH299673 9.362 9.490 12.051 -0.4909 0.1339 0.1298 42925TIP3 H199674 9.362 9.540 11.969 0.9353 0.2814 0.1984 42925TIP3 H299675 9.297 9.421 12.037 0.4247 -0.4474 -1.5044 42926TIP3 OH299676 6.101 1.532 10.301 -0.2468 0.0753 -0.4328 42926TIP3 H199677 6.036 1.586 10.346 -1.4908 1.0700 -3.1998 42926TIP3 H299678 6.094 1.446 10.342 -2.1178 0.6212 0.4861 42927TIP3 OH299679 11.959 1.422 3.750 0.0322 0.3445 0.2135 42927TIP3 H199680 11.997 1.471 3.823 -0.3431 0.0538 0.6111 42927TIP3 H299681 11.880 1.383 3.787 -0.1563 0.1867 -0.3496 42928TIP3 OH299682 7.383 9.335 12.158 -0.0430 0.3925 -0.4859 42928TIP3 H199683 7.451 9.325 12.225 -0.7938 0.4654 0.3113 42928TIP3 H299684 7.303 9.354 12.208 -0.9050 -0.9090 -1.3040 42929TIP3 OH299685 9.718 7.966 0.196 -0.5070 -0.2821 -0.6913 42929TIP3 H199686 9.638 7.917 0.215 0.0687 -0.5454 1.2376 42929TIP3 H299687 9.697 8.016 0.117 -1.2825 -3.1939 -2.4937 42930TIP3 OH299688 10.296 5.189 14.190 -0.4133 0.3043 -0.3707 42930TIP3 H199689 10.350 5.263 14.165 0.1858 0.3074 0.8698 42930TIP3 H299690 10.267 5.208 14.279 1.9630 -2.1169 1.0788 42931TIP3 OH299691 3.552 2.828 14.301 -0.1098 -0.3355 0.9934 42931TIP3 H199692 3.624 2.876 14.340 -0.2447 1.5329 -0.8588 42931TIP3 H299693 3.479 2.890 14.301 -0.6509 -0.9150 -0.4006 42932TIP3 OH299694 6.233 0.750 9.624 -0.0365 0.1964 0.1174 42932TIP3 H199695 6.328 0.751 9.618 0.0697 2.0932 1.0463 42932TIP3 H299696 6.205 0.833 9.584 -0.9763 1.2848 2.7443 42933TIP3 OH299697 2.369 11.494 12.350 0.1299 0.1842 -0.4964 42933TIP3 H199698 2.400 11.414 12.307 0.3388 0.0819 -0.1558 42933TIP3 H299699 2.404 11.488 12.439 1.3694 1.3379 -0.8687 42934TIP3 OH299700 4.709 6.117 13.155 -0.6515 0.6437 0.2353 42934TIP3 H199701 4.719 6.076 13.069 0.8437 -0.5080 0.9084 42934TIP3 H299702 4.775 6.073 13.210 -2.3176 0.5316 2.2668 42935TIP3 OH299703 7.544 10.664 15.068 0.5511 -0.0595 -0.2945 42935TIP3 H199704 7.613 10.657 15.002 0.2104 1.1989 -0.8079 42935TIP3 H299705 7.470 10.701 15.021 -0.4435 -1.2296 0.2933 42936TIP3 OH299706 11.265 11.925 4.378 -0.5205 -0.0719 -0.1657 42936TIP3 H199707 11.262 11.987 4.451 -0.8488 0.3262 -0.5089 42936TIP3 H299708 11.295 11.843 4.417 -1.6963 -0.1575 0.6163 42937TIP3 OH299709 12.069 11.466 9.830 -0.2671 0.1991 -0.3210 42937TIP3 H199710 11.980 11.433 9.846 0.6362 -0.6899 4.2436 42937TIP3 H299711 12.123 11.388 9.824 0.6265 0.7674 0.2480 42938TIP3 OH299712 9.728 7.448 11.863 0.0696 -0.0789 -0.0684 42938TIP3 H199713 9.634 7.448 11.883 -0.1140 0.9486 -0.8297 42938TIP3 H299714 9.765 7.379 11.918 -1.1062 -0.3734 0.3717 42939TIP3 OH299715 7.952 6.397 10.531 0.2378 -0.1098 -0.1715 42939TIP3 H199716 7.970 6.303 10.539 0.2746 -0.0911 -0.0351 42939TIP3 H299717 7.858 6.402 10.510 -0.0282 -0.1314 0.9629 42940TIP3 OH299718 3.515 9.533 12.877 0.0199 -0.0528 -0.0952 42940TIP3 H199719 3.500 9.440 12.861 1.3254 -0.2181 -0.4865 42940TIP3 H299720 3.592 9.554 12.825 -0.6272 1.4091 -0.5225 42941TIP3 OH299721 9.548 5.030 14.163 -0.0886 0.2017 0.0887 42941TIP3 H199722 9.552 5.099 14.097 0.5069 1.1191 1.0674 42941TIP3 H299723 9.460 5.038 14.201 -0.9778 -1.2563 -1.5342 42942TIP3 OH299724 1.085 11.178 9.694 -0.0579 -0.9701 -0.9064 42942TIP3 H199725 1.128 11.130 9.623 0.6023 -0.4356 -0.8834 42942TIP3 H299726 1.042 11.251 9.650 0.3411 -0.6454 -0.7685 42943TIP3 OH299727 12.035 9.832 15.327 0.3665 -0.5601 0.0104 42943TIP3 H199728 12.117 9.817 15.375 1.1788 -0.1751 -1.1966 42943TIP3 H299729 12.059 9.895 15.259 -0.7632 -1.0127 -0.8246 42944TIP3 OH299730 1.719 11.503 15.187 -0.1341 0.4790 -0.2331 42944TIP3 H199731 1.765 11.478 15.107 1.3526 0.8184 0.4633 42944TIP3 H299732 1.753 11.444 15.254 3.0907 3.7299 1.3343 42945TIP3 OH299733 9.763 10.479 14.739 -0.4387 0.2685 -0.0367 42945TIP3 H199734 9.812 10.544 14.689 -1.1864 -0.0068 -1.1741 42945TIP3 H299735 9.762 10.513 14.828 -0.0643 1.3786 -0.4359 42946TIP3 OH299736 4.826 11.211 4.795 -0.2788 -0.4525 -0.0330 42946TIP3 H199737 4.788 11.271 4.858 0.5756 0.0365 0.0407 42946TIP3 H299738 4.903 11.257 4.761 -1.3676 -0.1815 -2.3393 42947TIP3 OH299739 1.446 7.059 11.675 0.0573 -0.7262 -0.3505 42947TIP3 H199740 1.512 7.061 11.606 0.9862 0.8254 0.5316 42947TIP3 H299741 1.362 7.060 11.628 0.6391 -1.8851 -1.4689 42948TIP3 OH299742 6.887 4.095 0.078 0.3590 0.0598 0.4435 42948TIP3 H199743 6.936 4.088 15.457 -0.9700 -0.3386 -0.3458 42948TIP3 H299744 6.796 4.110 0.050 -0.2538 -0.9513 1.8227 42949TIP3 OH299745 1.904 12.031 11.529 -0.2084 0.3573 0.0880 42949TIP3 H199746 1.844 12.080 11.585 -0.2359 -0.9995 1.3039 42949TIP3 H299747 1.988 12.035 11.574 -0.6815 -2.5368 1.4697 42950TIP3 OH299748 6.262 1.105 0.967 -0.1923 0.2671 -0.1330 42950TIP3 H199749 6.300 1.162 1.033 1.8807 -2.9662 1.7383 42950TIP3 H299750 6.337 1.071 0.918 -0.8580 -3.2861 1.0422 42951TIP3 OH299751 6.700 1.311 4.331 1.0593 -0.2477 -0.0788 42951TIP3 H199752 6.699 1.297 4.426 1.5925 2.1721 0.3544 42951TIP3 H299753 6.624 1.264 4.299 0.2588 -0.2563 1.6989 42952TIP3 OH299754 2.409 4.489 1.364 0.2774 -0.3425 -0.1346 42952TIP3 H199755 2.452 4.487 1.278 0.3437 0.1930 -0.1166 42952TIP3 H299756 2.327 4.441 1.350 -1.4668 2.6798 -1.4889 42953TIP3 OH299757 4.667 1.159 14.124 -0.3046 0.4679 -0.1682 42953TIP3 H199758 4.610 1.218 14.076 0.9907 0.9765 -1.1454 42953TIP3 H299759 4.619 1.076 14.129 -1.5896 1.2118 0.0774 42954TIP3 OH299760 8.223 4.106 13.945 -0.3457 0.3159 0.2162 42954TIP3 H199761 8.188 4.057 14.020 0.0796 1.0027 0.8672 42954TIP3 H299762 8.316 4.116 13.963 0.0552 -0.7280 -1.0905 42955TIP3 OH299763 11.525 3.335 14.291 -0.0114 0.2406 0.4773 42955TIP3 H199764 11.492 3.264 14.237 0.6806 1.2185 -1.3252 42955TIP3 H299765 11.485 3.321 14.377 -3.0096 -0.1037 -0.8408 42956TIP3 OH299766 5.125 11.372 4.218 0.2818 -0.2699 0.1395 42956TIP3 H199767 5.141 11.436 4.288 0.4845 -0.1509 -0.0139 42956TIP3 H299768 5.180 11.402 4.145 1.3993 -1.3625 0.5016 42957TIP3 OH299769 6.266 1.893 14.043 0.1559 0.4158 0.6550 42957TIP3 H199770 6.282 1.938 13.960 1.2992 0.9517 1.1415 42957TIP3 H299771 6.347 1.845 14.060 -0.1136 0.2107 1.3954 42958TIP3 OH299772 1.891 2.005 1.876 -0.3843 0.2075 -0.5129 42958TIP3 H199773 1.849 1.962 1.951 0.5334 1.0574 0.5302 42958TIP3 H299774 1.952 2.068 1.916 0.7430 0.0893 -1.9638 42959TIP3 OH299775 4.755 0.150 14.899 -0.5681 -0.1730 -0.4572 42959TIP3 H199776 4.800 0.121 14.820 -0.7170 -0.2104 -0.5285 42959TIP3 H299777 4.683 0.204 14.868 -0.6411 -0.2062 -0.3489 42960TIP3 OH299778 7.587 5.872 4.940 -0.2064 -0.0081 0.2001 42960TIP3 H199779 7.553 5.905 5.023 0.4537 0.5485 0.2577 42960TIP3 H299780 7.552 5.932 4.874 0.8355 0.7281 0.2854 42961TIP3 OH299781 9.221 10.823 2.350 0.4893 -0.4453 -0.4930 42961TIP3 H199782 9.249 10.743 2.305 -1.8843 -2.0803 0.7212 42961TIP3 H299783 9.282 10.890 2.320 2.2012 -2.5587 -2.0548 42962TIP3 OH299784 1.645 10.640 9.876 -0.8666 -0.2907 -0.5435 42962TIP3 H199785 1.582 10.698 9.919 1.6432 0.2652 2.7597 42962TIP3 H299786 1.697 10.698 9.821 0.2186 0.2779 1.0307 42963TIP3 OH299787 5.156 0.687 1.934 -0.1587 0.5154 0.1293 42963TIP3 H199788 5.232 0.668 1.879 0.0779 -2.2019 1.2125 42963TIP3 H299789 5.082 0.650 1.887 0.1742 -2.7571 1.8532 42964TIP3 OH299790 0.376 8.363 13.756 -0.1469 0.1002 0.0680 42964TIP3 H199791 0.434 8.431 13.791 -0.2800 0.1592 0.1740 42964TIP3 H299792 0.291 8.381 13.796 -0.6771 1.0801 -1.4214 42965TIP3 OH299793 4.072 9.126 6.462 -0.2270 -0.2962 0.1419 42965TIP3 H199794 4.108 9.057 6.406 2.0041 0.0487 1.0754 42965TIP3 H299795 4.117 9.206 6.435 -1.9951 0.6392 -0.1892 42966TIP3 OH299796 8.132 9.606 0.513 0.1901 0.1957 -0.5005 42966TIP3 H199797 8.088 9.542 0.458 0.0135 0.4756 -0.6870 42966TIP3 H299798 8.144 9.682 0.456 -0.0354 0.5027 -0.1433 42967TIP3 OH299799 10.369 10.020 5.345 0.4280 0.4429 0.0786 42967TIP3 H199800 10.336 9.930 5.349 1.6635 -0.3333 -3.2964 42967TIP3 H299801 10.301 10.073 5.386 -0.8493 -1.9042 1.1706 42968TIP3 OH299802 2.888 0.475 5.644 -0.4106 0.2189 0.3192 42968TIP3 H199803 2.892 0.548 5.706 1.6756 0.4866 -0.0684 42968TIP3 H299804 2.970 0.427 5.657 -0.9349 -1.0193 -0.6895 42969TIP3 OH299805 4.432 5.474 12.440 -0.0125 -0.2491 0.2014 42969TIP3 H199806 4.512 5.510 12.477 0.7022 0.5574 -1.9826 42969TIP3 H299807 4.455 5.385 12.415 0.5185 0.2736 -1.2536 42970TIP3 OH299808 10.716 1.377 2.297 0.3437 -0.0101 0.3114 42970TIP3 H199809 10.636 1.357 2.247 -0.7841 1.0158 1.6312 42970TIP3 H299810 10.761 1.292 2.305 -0.4786 -0.5619 -0.6675 42971TIP3 OH299811 11.776 1.988 15.110 0.1375 0.1837 -0.0510 42971TIP3 H199812 11.871 2.002 15.115 0.2019 0.6259 -1.7820 42971TIP3 H299813 11.759 1.971 15.018 -1.5437 0.6038 0.1477 42972TIP3 OH299814 1.938 7.478 1.586 -0.4465 -0.5809 -0.0732 42972TIP3 H199815 2.029 7.462 1.611 -0.5726 -0.4782 0.4805 42972TIP3 H299816 1.924 7.571 1.603 0.1932 0.1331 -2.9994 42973TIP3 OH299817 5.744 9.995 2.513 0.2789 -0.2188 -0.8583 42973TIP3 H199818 5.798 10.070 2.538 0.0022 0.6632 -2.7051 42973TIP3 H299819 5.773 9.973 2.424 -0.4634 -1.5465 -0.8009 42974TIP3 OH299820 10.811 2.901 4.428 -0.3310 -0.6487 -0.0473 42974TIP3 H199821 10.817 2.960 4.503 -0.9757 0.2953 -0.7108 42974TIP3 H299822 10.720 2.909 4.399 -0.1165 -1.0711 -0.8708 42975TIP3 OH299823 5.379 1.081 4.410 -0.4817 0.7594 0.0841 42975TIP3 H199824 5.362 1.037 4.326 2.3736 1.5678 -1.0449 42975TIP3 H299825 5.372 1.174 4.390 -1.2833 0.9556 1.1736 42976TIP3 OH299826 1.186 4.644 10.646 -0.2762 0.0886 0.9815 42976TIP3 H199827 1.230 4.716 10.691 0.2106 -0.1367 0.8698 42976TIP3 H299828 1.257 4.588 10.614 -0.4169 1.7059 -2.6511 42977TIP3 OH299829 8.908 1.173 12.987 -0.1136 -0.0900 0.1498 42977TIP3 H199830 8.985 1.216 12.951 -0.4239 1.1589 0.9472 42977TIP3 H299831 8.840 1.241 12.988 -1.1194 -1.0505 -0.1589 42978TIP3 OH299832 0.994 1.036 6.094 0.1587 1.3523 -0.2561 42978TIP3 H199833 0.984 1.130 6.076 0.2292 1.4717 0.3282 42978TIP3 H299834 0.904 1.003 6.101 0.1349 1.4501 -0.0889 42979TIP3 OH299835 9.031 9.360 5.194 0.2250 -0.0550 0.2774 42979TIP3 H199836 9.003 9.351 5.286 -1.3744 0.9165 -0.0707 42979TIP3 H299837 9.077 9.278 5.175 -1.1254 -1.1246 1.3698 42980TIP3 OH299838 7.062 8.415 11.916 -0.1663 -0.6905 0.2271 42980TIP3 H199839 6.990 8.399 11.854 -1.2246 -0.0138 1.2418 42980TIP3 H299840 7.135 8.442 11.861 -0.6025 -1.6306 -0.8566 42981TIP3 OH299841 2.237 0.231 13.891 0.4595 0.4621 0.5708 42981TIP3 H199842 2.195 0.156 13.933 2.1672 -0.7898 0.1496 42981TIP3 H299843 2.219 0.305 13.949 -1.4707 -0.1932 0.8703 42982TIP3 OH299844 2.230 3.402 4.129 0.9253 -0.0929 0.5375 42982TIP3 H199845 2.265 3.406 4.040 0.0081 0.3173 0.1845 42982TIP3 H299846 2.240 3.310 4.154 2.7434 0.0978 0.6765 42983TIP3 OH299847 1.020 9.688 4.171 0.3822 0.2401 -0.3406 42983TIP3 H199848 0.937 9.656 4.137 0.7876 -1.1816 -0.0658 42983TIP3 H299849 1.011 9.686 4.266 0.0008 2.1622 -0.2964 42984TIP3 OH299850 10.736 9.821 15.260 0.3110 -0.6132 0.0490 42984TIP3 H199851 10.703 9.911 15.267 2.0810 0.2934 -2.2683 42984TIP3 H299852 10.787 9.809 15.340 2.5161 1.6128 -0.8864 42985TIP3 OH299853 4.112 12.102 14.876 -0.1069 -0.7877 0.2080 42985TIP3 H199854 4.079 12.032 14.932 1.2818 -1.5796 0.0931 42985TIP3 H299855 4.044 12.114 14.810 -0.8511 -1.2565 0.8671 42986TIP3 OH299856 11.402 7.769 12.078 -0.6235 -0.0454 -0.9757 42986TIP3 H199857 11.364 7.683 12.097 2.4230 -0.9045 2.4192 42986TIP3 H299858 11.366 7.827 12.145 2.1380 -0.4325 1.0502 42987TIP3 OH299859 2.311 8.038 14.387 0.0912 1.0246 0.0125 42987TIP3 H199860 2.281 8.063 14.474 0.4744 0.1852 0.4003 42987TIP3 H299861 2.234 8.045 14.332 -1.0458 -1.5545 1.0778 42988TIP3 OH299862 3.948 10.016 3.939 0.4312 1.1610 0.0989 42988TIP3 H199863 3.863 10.058 3.955 -0.7665 -1.4983 1.2067 42988TIP3 H299864 4.005 10.051 4.008 -0.8480 0.2059 1.7144 42989TIP3 OH299865 2.399 6.121 13.572 0.4098 0.4678 0.1481 42989TIP3 H199866 2.473 6.164 13.615 -0.0303 0.7217 0.6672 42989TIP3 H299867 2.322 6.170 13.603 -0.1204 -0.8011 0.9085 42990TIP3 OH299868 5.525 5.191 12.436 -0.2442 -0.4459 -0.0638 42990TIP3 H199869 5.519 5.278 12.399 0.8709 -0.6788 -0.8291 42990TIP3 H299870 5.516 5.132 12.361 -1.3047 -1.0191 0.4790 42991TIP3 OH299871 3.373 0.185 1.750 0.4489 0.9539 -0.2545 42991TIP3 H199872 3.334 0.228 1.826 -0.9779 -0.5202 -0.1061 42991TIP3 H299873 3.319 0.213 1.676 0.5859 0.7909 -0.4156 42992TIP3 OH299874 1.800 10.706 12.923 0.3855 0.2939 0.0459 42992TIP3 H199875 1.744 10.752 12.986 -0.5798 -0.4709 -0.2237 42992TIP3 H299876 1.791 10.755 12.842 0.2859 0.2970 0.0593 42993TIP3 OH299877 3.410 2.747 10.476 0.7715 -0.0939 0.0350 42993TIP3 H199878 3.326 2.704 10.493 0.4926 0.6478 0.5609 42993TIP3 H299879 3.417 2.750 10.380 0.5955 -0.9049 -0.0094 42994TIP3 OH299880 1.696 6.806 4.395 0.0510 -0.7107 -0.3589 42994TIP3 H199881 1.698 6.902 4.391 0.2881 -0.6797 0.3798 42994TIP3 H299882 1.606 6.784 4.369 -0.3325 -0.2242 0.5056 42995TIP3 OH299883 10.102 3.908 9.635 -0.1700 0.2864 0.2751 42995TIP3 H199884 10.093 3.943 9.546 -1.1658 0.2968 0.3618 42995TIP3 H299885 10.190 3.932 9.662 -0.9625 3.3467 0.5710 42996TIP3 OH299886 0.051 11.125 11.576 -0.1515 -1.0819 0.2542 42996TIP3 H199887 0.137 11.167 11.571 -0.1058 -0.5404 3.4399 42996TIP3 H299888 12.113 11.194 11.551 0.2703 -1.1993 -1.1497 42997TIP3 OH299889 5.258 6.733 15.026 -0.1108 0.2441 0.2847 42997TIP3 H199890 5.176 6.684 15.017 0.3972 -0.5058 -0.4530 42997TIP3 H299891 5.253 6.774 15.112 -1.3068 0.2936 0.2056 42998TIP3 OH299892 4.654 10.585 12.745 0.2757 0.7231 -0.0942 42998TIP3 H199893 4.578 10.643 12.739 -0.6924 0.0368 3.2655 42998TIP3 H299894 4.626 10.505 12.702 0.4150 1.6024 -1.8833 42999TIP3 OH299895 3.904 4.001 15.316 -0.0968 -0.3749 0.1043 42999TIP3 H199896 3.827 4.023 15.369 1.2938 -0.9058 2.4799 42999TIP3 H299897 3.918 3.908 15.332 1.3052 -0.1742 0.1029 43000TIP3 OH299898 9.381 1.400 1.989 -0.0402 -0.5021 -0.3998 43000TIP3 H199899 9.344 1.337 2.051 -2.6642 -1.5353 -2.7757 43000TIP3 H299900 9.468 1.367 1.970 1.1441 0.2197 3.0760 43001TIP3 OH299901 2.096 7.525 12.416 -0.1693 -0.6262 -0.0079 43001TIP3 H199902 2.024 7.464 12.404 -2.5954 2.1600 -0.6727 43001TIP3 H299903 2.055 7.608 12.439 2.6838 1.5002 -1.7721 43002TIP3 OH299904 11.219 10.770 1.177 -0.1651 0.5612 -0.1091 43002TIP3 H199905 11.284 10.701 1.190 0.5949 1.1997 -0.4379 43002TIP3 H299906 11.142 10.738 1.223 -0.1707 -0.9812 -1.0991 43003TIP3 OH299907 0.704 3.947 12.418 0.1800 0.3066 0.0686 43003TIP3 H199908 0.664 3.860 12.427 1.9753 -0.6413 -0.6457 43003TIP3 H299909 0.778 3.946 12.479 -1.1191 2.2395 1.8199 43004TIP3 OH299910 2.765 9.311 3.885 -0.3988 0.5338 0.4023 43004TIP3 H199911 2.712 9.376 3.931 -0.9711 0.5136 -0.2175 43004TIP3 H299912 2.710 9.281 3.813 -0.3397 -0.9877 0.9389 43005TIP3 OH299913 2.142 1.745 1.898 0.4710 0.0345 0.0580 43005TIP3 H199914 2.205 1.681 1.864 -2.5079 -0.9511 -4.5690 43005TIP3 H299915 2.185 1.830 1.887 2.2432 -0.7651 0.4880 43006TIP3 OH299916 1.633 9.140 3.984 -0.2340 0.7440 -0.2487 43006TIP3 H199917 1.563 9.202 4.002 -0.9753 -0.2678 0.5096 43006TIP3 H299918 1.632 9.129 3.889 -0.4374 1.4864 -0.3354 43007TIP3 OH299919 11.645 7.380 4.321 0.2643 1.0423 0.2674 43007TIP3 H199920 11.728 7.404 4.279 0.2683 0.8862 0.1858 43007TIP3 H299921 11.652 7.285 4.334 -0.1270 0.9431 -0.2287 43008TIP3 OH299922 4.067 8.356 3.975 -0.0533 0.0180 0.2881 43008TIP3 H199923 4.035 8.347 4.064 -1.2408 -1.3290 -0.2313 43008TIP3 H299924 4.121 8.435 3.976 0.7554 -0.5084 2.3968 43009TIP3 OH299925 3.988 2.298 14.144 -0.0724 0.3496 0.4498 43009TIP3 H199926 3.925 2.248 14.091 -0.2867 0.0612 0.9749 43009TIP3 H299927 3.949 2.301 14.231 -0.2610 1.7847 0.3347 43010TIP3 OH299928 1.443 1.827 6.138 0.4110 0.1696 0.5837 43010TIP3 H199929 1.480 1.825 6.050 -2.9745 -0.1378 -0.9874 43010TIP3 H299930 1.490 1.758 6.185 0.1816 -1.9031 -1.9826 43011TIP3 OH299931 7.607 11.942 13.176 0.0590 -0.2696 0.0633 43011TIP3 H199932 7.682 11.999 13.194 -0.5080 -0.0052 1.8184 43011TIP3 H299933 7.638 11.882 13.108 0.8203 1.8118 -1.5086 43012TIP3 OH299934 0.349 1.387 1.627 0.2708 0.2439 0.5671 43012TIP3 H199935 0.281 1.364 1.564 -0.8359 -0.3199 1.9184 43012TIP3 H299936 0.303 1.398 1.710 2.0504 -2.5364 2.0940 43013TIP3 OH299937 10.405 9.272 9.637 -0.8585 0.3481 -0.4316 43013TIP3 H199938 10.328 9.234 9.679 -1.5913 1.9660 -0.2549 43013TIP3 H299939 10.371 9.322 9.563 0.1117 0.3823 -0.8811 43014TIP3 OH299940 3.475 7.550 1.207 0.5852 -0.8919 0.2752 43014TIP3 H199941 3.554 7.536 1.155 0.2685 -0.0309 -0.4706 43014TIP3 H299942 3.415 7.481 1.179 1.0664 -1.5411 0.8371 43015TIP3 OH299943 9.265 7.472 13.524 0.0034 -0.7305 -0.2259 43015TIP3 H199944 9.295 7.415 13.453 0.0304 -1.7138 0.5475 43015TIP3 H299945 9.279 7.561 13.492 1.8812 -1.1502 -0.6885 43016TIP3 OH299946 4.679 5.992 15.360 0.5013 -0.2267 0.1176 43016TIP3 H199947 4.589 6.012 15.387 0.4431 0.6195 -0.6580 43016TIP3 H299948 4.680 6.009 15.266 0.9309 -2.2286 -0.2977 43017TIP3 OH299949 9.114 0.191 13.743 -0.1581 0.0419 -0.1733 43017TIP3 H199950 9.123 0.269 13.688 -1.8117 -0.6105 -1.4720 43017TIP3 H299951 9.137 0.220 13.831 -1.7886 2.3165 -0.4019 43018TIP3 OH299952 11.791 7.233 0.522 -0.2570 -0.3701 0.1225 43018TIP3 H199953 11.798 7.285 0.442 1.1561 -0.4186 0.1856 43018TIP3 H299954 11.752 7.150 0.494 1.1724 -0.7887 -0.7469 43019TIP3 OH299955 0.266 0.030 12.294 0.0809 0.0992 0.7239 43019TIP3 H199956 0.357 0.025 12.267 0.3854 -0.6166 1.8197 43019TIP3 H299957 0.230 12.067 12.275 -0.9741 0.9786 -1.6419 43020TIP3 OH299958 7.628 9.294 12.852 -0.3078 -0.1889 0.3745 43020TIP3 H199959 7.710 9.267 12.810 -0.7225 1.0272 -1.3457 43020TIP3 H299960 7.584 9.212 12.873 0.3634 -0.8667 -0.7451 43021TIP3 OH299961 5.038 5.279 11.538 -0.2448 -0.2559 -0.3205 43021TIP3 H199962 5.012 5.293 11.629 2.5841 0.9826 0.4120 43021TIP3 H299963 4.989 5.344 11.488 -0.7619 0.0045 0.5138 43022TIP3 OH299964 11.639 7.063 12.287 0.0469 0.3474 -0.9733 43022TIP3 H199965 11.607 7.084 12.199 -0.7005 -1.4765 -1.1688 43022TIP3 H299966 11.678 6.976 12.278 0.5694 0.4229 0.3732 43023TIP3 OH299967 4.278 8.502 12.361 0.0182 -0.0745 0.3202 43023TIP3 H199968 4.261 8.593 12.387 0.6721 0.3008 -0.5035 43023TIP3 H299969 4.348 8.509 12.296 -0.1442 -1.1467 0.0178 43024TIP3 OH299970 3.001 10.215 6.134 -0.1931 -0.4736 -0.3051 43024TIP3 H199971 3.044 10.194 6.217 -1.9141 0.9841 1.0416 43024TIP3 H299972 3.037 10.300 6.109 -2.5041 1.0844 1.1694 43025TIP3 OH299973 9.330 12.048 14.147 0.2007 -0.4292 0.0585 43025TIP3 H199974 9.414 12.017 14.183 -0.0243 -0.6162 0.4286 43025TIP3 H299975 9.306 11.981 14.083 0.3990 -0.3065 -0.1466 43026TIP3 OH299976 8.444 0.755 1.566 0.8033 0.5256 -0.2936 43026TIP3 H199977 8.431 0.792 1.479 0.5756 1.7043 0.2158 43026TIP3 H299978 8.465 0.663 1.551 -1.6578 0.0633 -1.5107 43027TIP3 OH299979 5.192 9.377 14.485 -0.3228 0.3252 -0.2670 43027TIP3 H199980 5.276 9.411 14.453 0.3597 -0.6525 0.4362 43027TIP3 H299981 5.204 9.282 14.488 -1.0524 0.2517 0.9634 43028TIP3 OH299982 11.654 9.059 6.467 -0.4336 0.5322 0.1862 43028TIP3 H199983 11.605 9.109 6.532 -0.2454 1.5564 -0.4386 43028TIP3 H299984 11.641 9.107 6.385 -0.2938 -0.4821 -0.4527 43029TIP3 OH299985 11.692 0.442 12.000 0.2093 0.1618 -0.3163 43029TIP3 H199986 11.764 0.380 11.990 0.2574 0.0704 0.5123 43029TIP3 H299987 11.614 0.391 11.979 0.5025 0.8498 -3.5256 43030TIP3 OH299988 5.130 2.066 9.766 0.2483 -0.1714 -0.0028 43030TIP3 H199989 5.042 2.075 9.729 0.7643 -1.9181 -1.8173 43030TIP3 H299990 5.131 1.979 9.806 0.7164 0.4474 1.4084 43031TIP3 OH299991 2.003 10.886 15.061 -0.7168 -0.5801 -0.8696 43031TIP3 H199992 1.910 10.904 15.070 -0.4578 1.6124 -1.8527 43031TIP3 H299993 2.012 10.842 14.977 -0.8771 -0.9885 -0.6744 43032TIP3 OH299994 1.821 5.280 3.666 -0.4008 0.1645 0.2350 43032TIP3 H199995 1.867 5.357 3.700 1.2001 0.3970 -2.1902 43032TIP3 H299996 1.797 5.230 3.744 1.1303 1.6643 1.7643 43033TIP3 OH299997 4.692 5.367 0.173 -0.0816 -0.1002 -0.1922 43033TIP3 H199998 4.736 5.438 0.126 -0.7308 0.0061 -0.6608 43033TIP3 H299999 4.617 5.346 0.118 -0.3177 -0.6330 0.3309 43034TIP3 OH2 0 2.621 2.040 11.671 0.2213 -0.0595 -0.5547 43034TIP3 H1 1 2.650 2.053 11.761 -0.1648 -1.1521 -0.2564 43034TIP3 H2 2 2.543 2.094 11.663 0.5914 0.5040 -0.4223 43035TIP3 OH2 3 4.217 11.062 2.704 -0.5217 0.4192 -0.2563 43035TIP3 H1 4 4.249 11.071 2.793 0.5635 0.4760 -0.6287 43035TIP3 H2 5 4.198 10.969 2.695 -1.9080 0.6249 0.4335 43036TIP3 OH2 6 9.600 6.168 14.352 0.4178 -0.0724 0.3894 43036TIP3 H1 7 9.606 6.154 14.258 1.4645 1.4470 0.2013 43036TIP3 H2 8 9.668 6.112 14.389 0.3702 -0.2615 0.1904 43037TIP3 OH2 9 8.593 8.037 11.435 -0.0451 -0.0483 0.2069 43037TIP3 H1 10 8.620 7.958 11.482 -0.4734 -2.4073 -3.2081 43037TIP3 H2 11 8.674 8.086 11.423 0.7861 -1.4340 -0.1151 43038TIP3 OH2 12 8.979 5.160 15.189 0.0400 0.3418 -0.0164 43038TIP3 H1 13 8.936 5.224 15.245 -2.3096 -0.5111 -0.7339 43038TIP3 H2 14 8.967 5.076 15.234 0.9823 0.0633 -0.2531 43039TIP3 OH2 15 9.691 3.991 4.286 -0.2366 -0.7859 -0.1525 43039TIP3 H1 16 9.707 4.072 4.334 -1.2243 -0.5319 -0.2195 43039TIP3 H2 17 9.706 3.922 4.350 0.3201 -0.5373 -0.0111 43040TIP3 OH2 18 4.030 0.276 0.315 -0.3444 -0.3951 0.6151 43040TIP3 H1 19 4.010 0.191 0.275 0.8052 -0.3064 -0.2089 43040TIP3 H2 20 3.972 0.337 0.269 1.4392 -0.1832 -1.5314 43041TIP3 OH2 21 1.772 1.678 2.559 0.2140 -0.3116 -1.0866 43041TIP3 H1 22 1.864 1.655 2.545 0.0837 -0.9434 -0.9423 43041TIP3 H2 23 1.732 1.675 2.472 0.2613 -0.3391 -1.1073 43042TIP3 OH2 24 3.025 5.665 11.594 -0.2446 -0.4785 -0.1215 43042TIP3 H1 25 3.067 5.661 11.508 -2.0078 -2.0431 -0.9665 43042TIP3 H2 26 3.054 5.749 11.631 3.0288 -1.1366 -0.8879 43043TIP3 OH2 27 0.658 8.712 3.782 0.2239 0.7803 -0.5560 43043TIP3 H1 28 0.677 8.798 3.743 1.6037 0.5200 -0.5207 43043TIP3 H2 29 0.688 8.650 3.716 3.9410 0.2941 1.3084 43044TIP3 OH2 30 11.303 6.704 13.751 -0.5901 -0.3560 0.6160 43044TIP3 H1 31 11.332 6.676 13.838 -1.7850 0.9624 1.4840 43044TIP3 H2 32 11.214 6.737 13.765 -1.1977 -1.0731 -1.3129 43045TIP3 OH2 33 4.219 3.249 0.969 -0.2820 0.2893 0.1391 43045TIP3 H1 34 4.132 3.232 1.006 0.1608 0.5739 1.3670 43045TIP3 H2 35 4.207 3.239 0.874 -1.4175 -0.6822 0.3547 43046TIP3 OH2 36 11.586 9.771 2.203 0.1125 -0.2303 -0.0307 43046TIP3 H1 37 11.508 9.747 2.152 1.4116 0.5570 -2.5353 43046TIP3 H2 38 11.598 9.865 2.185 0.9274 -0.0447 1.3671 43047TIP3 OH2 39 4.411 6.283 11.081 -0.3376 -0.2795 -0.3755 43047TIP3 H1 40 4.490 6.272 11.028 -0.7659 -0.2170 -1.0332 43047TIP3 H2 41 4.342 6.240 11.031 -1.0174 0.9208 -0.5054 43048TIP3 OH2 42 9.290 7.081 11.220 -0.4573 -0.0975 0.3815 43048TIP3 H1 43 9.255 7.076 11.310 0.9396 0.8935 1.0163 43048TIP3 H2 44 9.353 7.010 11.215 0.9487 1.0574 0.9119 43049TIP3 OH2 45 0.922 11.840 13.408 -0.1804 -0.1236 0.1406 43049TIP3 H1 46 0.984 11.904 13.444 -1.0062 1.1455 -0.6292 43049TIP3 H2 47 0.855 11.893 13.366 -1.9782 -1.4394 1.1965 43050TIP3 OH2 48 5.283 4.987 4.139 -0.2172 -0.3667 0.0586 43050TIP3 H1 49 5.193 5.020 4.135 0.4612 1.4837 -1.6982 43050TIP3 H2 50 5.287 4.920 4.071 0.4348 1.7776 -2.2078 43051TIP3 OH2 51 3.131 2.231 12.230 -0.2563 -0.2498 0.3505 43051TIP3 H1 52 3.220 2.193 12.227 0.0618 0.5093 -0.0443 43051TIP3 H2 53 3.137 2.301 12.296 0.4244 2.1741 -2.1102 43052TIP3 OH2 54 2.831 4.327 15.405 0.1667 -0.1687 -0.6194 43052TIP3 H1 55 2.766 4.396 15.388 1.7951 2.1869 1.9396 43052TIP3 H2 56 2.801 4.285 0.025 0.5332 -0.8146 -0.8086 43053TIP3 OH2 57 1.485 3.819 11.462 -0.3231 0.0239 -0.2799 43053TIP3 H1 58 1.529 3.857 11.387 0.9540 -0.6940 0.0857 43053TIP3 H2 59 1.505 3.726 11.458 0.9976 0.1603 1.7245 43054TIP3 OH2 60 10.296 8.271 12.906 0.0267 0.1828 0.9912 43054TIP3 H1 61 10.317 8.363 12.918 0.3284 0.6358 -2.1339 43054TIP3 H2 62 10.380 8.230 12.884 -0.5277 -0.2124 -0.5329 43055TIP3 OH2 63 8.073 11.318 12.136 0.3346 0.1532 0.6007 43055TIP3 H1 64 8.093 11.386 12.201 2.3437 0.0445 0.1468 43055TIP3 H2 65 8.085 11.236 12.183 2.4689 0.0580 -0.0198 43056TIP3 OH2 66 0.961 9.567 1.812 -0.8683 -0.5206 -0.0836 43056TIP3 H1 67 1.051 9.590 1.789 -0.8875 -0.5670 -0.2042 43056TIP3 H2 68 0.970 9.511 1.889 -0.7910 -0.5647 -0.1241 43057TIP3 OH2 69 5.088 2.101 3.762 0.8037 -0.4258 0.1742 43057TIP3 H1 70 5.177 2.070 3.745 0.6680 -1.0852 0.6636 43057TIP3 H2 71 5.085 2.116 3.857 0.0492 -1.5178 0.3398 43058TIP3 OH2 72 4.944 7.552 10.301 0.1624 0.0999 -0.4353 43058TIP3 H1 73 5.033 7.585 10.289 0.1322 0.4621 0.3041 43058TIP3 H2 74 4.950 7.459 10.281 0.6157 0.2064 -0.8055 43059TIP3 OH2 75 6.429 5.988 0.638 0.6585 -0.0671 0.6822 43059TIP3 H1 76 6.337 5.992 0.664 0.1767 1.2256 -1.0193 43059TIP3 H2 77 6.436 5.907 0.587 0.7405 -0.6830 1.6333 43060TIP3 OH2 78 0.386 10.991 13.196 0.4745 0.0819 0.2408 43060TIP3 H1 79 0.295 10.964 13.209 0.7694 -0.6574 0.8418 43060TIP3 H2 80 0.381 11.062 13.131 -0.7422 1.7063 2.0016 43061TIP3 OH2 81 10.642 4.770 5.164 -0.2054 0.4869 -0.4241 43061TIP3 H1 82 10.626 4.855 5.205 -1.1123 1.2226 -2.1865 43061TIP3 H2 83 10.733 4.775 5.134 0.2156 0.2404 0.7744 43062TIP3 OH2 84 6.318 4.100 9.740 -0.3366 -0.0221 0.5005 43062TIP3 H1 85 6.303 4.006 9.752 1.1407 -0.3388 0.0672 43062TIP3 H2 86 6.409 4.106 9.713 -0.8554 1.4084 -1.1088 43063TIP3 OH2 87 11.863 4.800 3.386 0.6932 0.2534 -1.0160 43063TIP3 H1 88 11.911 4.815 3.305 -1.5118 0.2565 -2.4358 43063TIP3 H2 89 11.784 4.854 3.377 0.4936 0.4334 1.2698 43064TIP3 OH2 90 10.476 2.130 0.149 0.0687 -0.1311 -0.1506 43064TIP3 H1 91 10.507 2.114 0.060 0.2589 1.8889 -0.4923 43064TIP3 H2 92 10.381 2.117 0.144 -0.0384 0.8234 -0.8736 43065TIP3 OH2 93 2.888 10.880 3.157 -0.5250 -0.1783 -0.4846 43065TIP3 H1 94 2.962 10.940 3.158 0.4816 -1.3551 1.3615 43065TIP3 H2 95 2.927 10.793 3.151 -1.9837 -0.7588 -3.9907 43066TIP3 OH2 96 0.089 6.740 12.378 -0.2550 0.2197 -0.3801 43066TIP3 H1 97 0.041 6.797 12.438 1.9551 2.1874 -0.3344 43066TIP3 H2 98 0.038 6.659 12.376 -0.3096 -0.1758 4.5246 43067TIP3 OH2 99 4.109 10.162 6.525 0.5231 -0.2517 -0.0908 43067TIP3 H1 100 4.050 10.096 6.488 -0.0688 0.3346 -0.2055 43067TIP3 H2 101 4.160 10.114 6.590 1.5020 -1.2811 -1.5500 43068TIP3 OH2 102 5.653 5.416 4.809 0.2528 0.4446 0.3487 43068TIP3 H1 103 5.661 5.347 4.744 2.0403 0.3211 0.6447 43068TIP3 H2 104 5.743 5.435 4.836 -0.3710 0.9249 2.3201 43069TIP3 OH2 105 4.992 5.365 11.810 -0.4485 0.2587 0.1577 43069TIP3 H1 106 4.900 5.383 11.830 0.0903 1.1195 2.1866 43069TIP3 H2 107 5.026 5.323 11.890 0.6680 -1.1210 -0.9793 43070TIP3 OH2 108 7.278 3.093 14.858 0.0822 0.0446 0.2510 43070TIP3 H1 109 7.351 3.140 14.898 2.1584 -1.4212 -1.5636 43070TIP3 H2 110 7.278 3.007 14.901 2.1606 -1.4449 -2.3775 43071TIP3 OH2 111 10.799 4.151 1.824 0.0543 -0.4113 -0.7215 43071TIP3 H1 112 10.760 4.066 1.842 -1.2897 0.2677 -0.3198 43071TIP3 H2 113 10.728 4.214 1.838 1.1110 0.8090 -0.6581 43072TIP3 OH2 114 4.497 6.963 11.616 0.8737 0.3840 -0.0012 43072TIP3 H1 115 4.457 7.045 11.644 1.3118 0.7908 -0.5339 43072TIP3 H2 116 4.489 6.904 11.691 -0.5123 0.5267 -0.0235 43073TIP3 OH2 117 4.291 8.251 10.667 0.7476 -0.8658 -0.1408 43073TIP3 H1 118 4.343 8.283 10.741 2.3842 0.6244 -1.8622 43073TIP3 H2 119 4.334 8.169 10.642 0.2563 -1.3162 0.4265 43074TIP3 OH2 120 7.208 4.751 12.294 0.2022 0.0380 -0.2877 43074TIP3 H1 121 7.124 4.779 12.329 -0.0253 1.5618 -1.9231 43074TIP3 H2 122 7.213 4.658 12.316 -2.5912 -0.4824 -1.4071 43075TIP3 OH2 123 1.563 3.323 2.925 0.3776 0.7856 0.1335 43075TIP3 H1 124 1.552 3.352 3.015 0.4088 0.1137 0.3569 43075TIP3 H2 125 1.525 3.235 2.923 0.7611 0.6262 -0.4003 43076TIP3 OH2 126 6.155 4.894 2.202 0.0711 -0.6977 0.2436 43076TIP3 H1 127 6.164 4.859 2.113 -0.2279 -0.6827 0.2069 43076TIP3 H2 128 6.235 4.866 2.247 -0.7591 -2.6404 0.6322 43077TIP3 OH2 129 10.825 0.378 2.609 0.1876 -0.1468 0.3909 43077TIP3 H1 130 10.885 0.304 2.615 -0.4284 -0.6771 0.1666 43077TIP3 H2 131 10.875 0.447 2.565 0.2219 -1.0253 -1.0126 43078TIP3 OH2 132 10.580 9.538 14.322 0.8208 -0.2724 -0.6602 43078TIP3 H1 133 10.571 9.546 14.227 -0.8649 -1.5738 -0.6488 43078TIP3 H2 134 10.571 9.445 14.339 -0.7436 0.1318 0.9346 43079TIP3 OH2 135 6.013 1.872 11.938 0.8087 -0.5019 0.2760 43079TIP3 H1 136 5.935 1.827 11.973 0.0453 -0.9320 -1.8272 43079TIP3 H2 137 5.978 1.950 11.896 1.2014 -1.6133 -2.2942 43080TIP3 OH2 138 1.496 9.666 1.856 0.4720 0.5674 0.1503 43080TIP3 H1 139 1.563 9.626 1.801 2.0776 1.0316 1.6743 43080TIP3 H2 140 1.480 9.602 1.925 0.2859 1.0103 0.5206 43081TIP3 OH2 141 6.913 3.861 11.853 0.0702 -0.1603 0.6734 43081TIP3 H1 142 6.825 3.845 11.887 -0.3730 1.1767 0.2023 43081TIP3 H2 143 6.964 3.785 11.881 -1.4159 -1.3433 0.2732 43082TIP3 OH2 144 10.460 1.587 3.267 0.1396 -0.4865 0.6400 43082TIP3 H1 145 10.446 1.678 3.294 0.4072 -1.1385 3.2212 43082TIP3 H2 146 10.382 1.541 3.299 -0.0865 -1.1837 -0.8213 43083TIP3 OH2 147 4.740 1.423 13.779 0.3542 -0.2196 0.4163 43083TIP3 H1 148 4.694 1.402 13.860 0.7405 0.9709 0.9603 43083TIP3 H2 149 4.821 1.466 13.807 1.5243 -1.6647 -0.5393 43084TIP3 OH2 150 7.224 1.704 13.164 -0.3057 0.0072 -0.0601 43084TIP3 H1 151 7.210 1.663 13.079 -0.9669 -1.7780 0.8543 43084TIP3 H2 152 7.196 1.795 13.152 1.1683 0.2629 -2.1448 43085TIP3 OH2 153 10.901 5.514 14.209 -0.1256 0.0122 -0.0166 43085TIP3 H1 154 10.931 5.451 14.144 2.3250 -0.3883 1.3901 43085TIP3 H2 155 10.806 5.498 14.216 -0.0227 -1.6473 -1.6057 43086TIP3 OH2 156 5.167 8.998 6.004 0.1141 -0.1492 -0.0866 43086TIP3 H1 157 5.129 9.085 5.997 0.9483 0.1279 -1.6583 43086TIP3 H2 158 5.116 8.955 6.072 -0.0120 1.7025 1.0582 43087TIP3 OH2 159 0.316 10.303 2.699 0.4527 0.1652 0.0897 43087TIP3 H1 160 0.295 10.212 2.721 0.9921 0.3383 1.4019 43087TIP3 H2 161 0.248 10.354 2.741 0.0564 0.3794 -0.7858 43088TIP3 OH2 162 10.943 9.525 0.675 -0.0278 -0.0655 -0.1506 43088TIP3 H1 163 10.954 9.620 0.669 -0.8660 0.1525 1.2548 43088TIP3 H2 164 11.007 9.490 0.614 0.8960 1.3886 -0.0803 43089TIP3 OH2 165 5.477 4.342 2.708 -0.0587 -0.6578 -0.3177 43089TIP3 H1 166 5.394 4.339 2.660 -0.9702 -0.3727 1.1669 43089TIP3 H2 167 5.506 4.433 2.701 -1.2808 -0.0791 1.3489 43090TIP3 OH2 168 9.883 4.522 5.443 -0.2611 -0.2243 0.1502 43090TIP3 H1 169 9.847 4.478 5.366 -1.5369 0.8755 0.0728 43090TIP3 H2 170 9.968 4.554 5.416 -0.9627 0.7057 -1.0491 43091TIP3 OH2 171 5.256 10.904 5.786 -0.8966 -0.0488 0.0223 43091TIP3 H1 172 5.221 10.921 5.873 -1.0589 -1.9608 0.3803 43091TIP3 H2 173 5.345 10.872 5.802 -0.4313 0.8767 -0.6249 43092TIP3 OH2 174 4.445 4.460 0.850 -0.1157 -0.2212 0.4076 43092TIP3 H1 175 4.538 4.471 0.871 -0.4098 -1.4024 2.6349 43092TIP3 H2 176 4.433 4.508 0.768 1.4061 4.1433 2.4655 43093TIP3 OH2 177 11.788 7.679 10.144 0.0357 -0.4687 -0.4278 43093TIP3 H1 178 11.696 7.656 10.128 -0.0616 -0.4074 0.0306 43093TIP3 H2 179 11.786 7.772 10.165 -0.0295 -0.8350 1.3507 43094TIP3 OH2 180 11.697 7.345 11.569 -0.4819 -0.5812 -0.0998 43094TIP3 H1 181 11.730 7.428 11.604 -1.3995 0.5879 -1.8395 43094TIP3 H2 182 11.646 7.371 11.492 -0.1228 -2.8228 -1.1663 43095TIP3 OH2 183 9.550 2.628 10.919 0.0790 0.9787 -0.7339 43095TIP3 H1 184 9.615 2.609 10.986 -0.4475 0.6301 -0.3142 43095TIP3 H2 185 9.490 2.690 10.960 -0.3398 0.6368 -0.8288 43096TIP3 OH2 186 4.739 6.117 14.314 -0.9508 -0.2385 0.3192 43096TIP3 H1 187 4.735 6.025 14.287 -0.9707 -0.0950 -0.1752 43096TIP3 H2 188 4.648 6.143 14.326 -1.0076 0.0381 -0.6574 43097TIP3 OH2 189 0.714 11.649 15.230 0.0652 -0.1888 0.1006 43097TIP3 H1 190 0.806 11.670 15.216 0.0247 -0.0305 0.0738 43097TIP3 H2 191 0.707 11.638 15.325 -0.1364 0.9746 0.2336 43098TIP3 OH2 192 6.226 4.634 12.096 -0.1743 -0.1949 0.4356 43098TIP3 H1 193 6.189 4.615 12.182 -1.2940 -1.0110 -0.2026 43098TIP3 H2 194 6.321 4.627 12.108 -0.3432 -0.8363 1.4749 43099TIP3 OH2 195 11.319 1.804 13.126 0.0393 0.3515 -0.3379 43099TIP3 H1 196 11.372 1.808 13.206 -1.4070 0.8561 0.6468 43099TIP3 H2 197 11.331 1.889 13.084 0.7357 0.1169 -0.6230 43100TIP3 OH2 198 5.680 0.991 11.804 0.7889 0.6003 0.0875 43100TIP3 H1 199 5.721 0.998 11.718 0.4168 -1.9166 -0.3718 43100TIP3 H2 200 5.717 0.911 11.842 -2.3461 -0.9158 0.3106 43101TIP3 OH2 201 10.877 3.803 2.135 -0.0111 -0.6028 -0.0854 43101TIP3 H1 202 10.835 3.889 2.127 0.4593 -0.4755 -1.2737 43101TIP3 H2 203 10.806 3.740 2.122 0.0020 -0.3876 -1.2931 43102TIP3 OH2 204 3.462 9.472 5.571 0.1350 -0.1415 -0.2591 43102TIP3 H1 205 3.550 9.507 5.560 -0.5238 1.7075 0.0264 43102TIP3 H2 206 3.476 9.385 5.609 1.8243 0.3290 0.2954 43103TIP3 OH2 207 8.301 8.456 13.948 0.0838 -0.0285 0.5894 43103TIP3 H1 208 8.209 8.467 13.923 -0.0437 -0.4066 0.8888 43103TIP3 H2 209 8.327 8.373 13.910 1.0914 1.2664 -1.7644 43104TIP3 OH2 210 9.032 3.450 10.986 -0.2535 0.8709 -0.1221 43104TIP3 H1 211 9.012 3.487 10.900 0.5891 1.2464 -0.1747 43104TIP3 H2 212 9.024 3.356 10.975 -0.7212 0.9459 -0.4546 43105TIP3 OH2 213 11.735 2.752 0.018 -0.4236 -0.7342 0.1826 43105TIP3 H1 214 11.652 2.714 0.044 -0.8325 -1.0891 -1.5217 43105TIP3 H2 215 11.746 2.727 15.387 0.3556 1.3797 -0.3686 43106TIP3 OH2 216 3.286 0.833 4.330 -0.6370 -0.2912 0.0356 43106TIP3 H1 217 3.215 0.881 4.372 -1.8323 -0.8556 -1.2305 43106TIP3 H2 218 3.289 0.749 4.376 0.2638 0.2918 1.0865 43107TIP3 OH2 219 6.125 11.548 4.186 0.1313 -0.1133 -0.2662 43107TIP3 H1 220 6.137 11.577 4.276 -0.7378 -0.2396 -0.0988 43107TIP3 H2 221 6.137 11.628 4.133 -1.6110 0.4642 0.1408 43108TIP3 OH2 222 11.572 5.356 14.795 -0.2691 0.4099 -0.2711 43108TIP3 H1 223 11.583 5.321 14.884 -1.3330 0.2452 -0.1913 43108TIP3 H2 224 11.658 5.391 14.773 0.0686 0.2768 0.7487 43109TIP3 OH2 225 4.249 3.283 13.318 -0.6654 -0.3321 -0.0279 43109TIP3 H1 226 4.154 3.279 13.314 -0.6848 0.6667 -3.0846 43109TIP3 H2 227 4.268 3.353 13.381 -1.9913 0.3819 -0.3867 43110TIP3 OH2 228 10.497 4.252 4.916 0.3768 0.5917 0.0432 43110TIP3 H1 229 10.495 4.281 5.007 -0.2858 1.3826 -0.2025 43110TIP3 H2 230 10.522 4.160 4.920 2.1386 1.0653 0.9024 43111TIP3 OH2 231 4.321 3.034 2.617 0.2405 -0.1920 -0.7082 43111TIP3 H1 232 4.287 3.119 2.645 0.9547 0.7520 -2.4891 43111TIP3 H2 233 4.312 3.036 2.522 0.6605 -1.9644 -0.8095 43112TIP3 OH2 234 6.586 5.000 13.942 -0.3727 0.3706 0.2398 43112TIP3 H1 235 6.674 4.964 13.952 -0.2447 0.7575 0.5206 43112TIP3 H2 236 6.541 4.937 13.886 -0.1356 -0.1950 0.6729 43113TIP3 OH2 237 9.210 10.974 2.571 0.6383 -0.4358 -0.2065 43113TIP3 H1 238 9.224 10.913 2.499 0.9557 -0.3008 -0.2638 43113TIP3 H2 239 9.122 11.008 2.557 -0.1742 -2.0670 0.7303 43114TIP3 OH2 240 3.234 9.852 0.299 -0.0267 -0.4751 0.2863 43114TIP3 H1 241 3.294 9.880 0.368 -0.2590 -1.6572 0.9907 43114TIP3 H2 242 3.289 9.805 0.237 0.0236 -0.2388 0.1507 43115TIP3 OH2 243 7.242 2.751 13.338 -0.3796 0.5652 -0.2777 43115TIP3 H1 244 7.336 2.731 13.344 -0.5220 0.1696 0.9433 43115TIP3 H2 245 7.237 2.845 13.353 -0.2436 0.4212 0.8029 43116TIP3 OH2 246 9.100 2.886 10.392 -0.1017 -0.9295 0.6707 43116TIP3 H1 247 9.178 2.830 10.394 -0.2590 -1.3578 -1.7459 43116TIP3 H2 248 9.040 2.840 10.332 0.1273 2.1998 -2.2548 43117TIP3 OH2 249 3.346 9.983 5.741 -0.5235 0.3436 -0.8934 43117TIP3 H1 250 3.350 9.917 5.809 -1.2025 0.0887 -1.0895 43117TIP3 H2 251 3.278 9.952 5.681 -0.6783 1.0880 -1.1206 43118TIP3 OH2 252 11.038 0.671 1.507 -0.2025 0.1654 -0.4656 43118TIP3 H1 253 11.053 0.753 1.459 1.2642 -0.8971 -1.9549 43118TIP3 H2 254 10.944 0.667 1.519 -0.2594 2.4795 0.4358 43119TIP3 OH2 255 9.397 9.392 2.574 0.0798 -0.0752 0.3618 43119TIP3 H1 256 9.308 9.358 2.581 -0.7193 1.1374 -2.5027 43119TIP3 H2 257 9.450 9.334 2.630 -2.0451 -2.4645 0.0575 43120TIP3 OH2 258 11.987 9.659 1.019 -0.0906 0.3317 0.2338 43120TIP3 H1 259 12.074 9.636 1.051 -0.5729 0.2927 1.5769 43120TIP3 H2 260 11.934 9.582 1.035 -0.6898 0.8344 0.7159 43121TIP3 OH2 261 10.422 1.877 3.706 0.5104 0.3421 0.2652 43121TIP3 H1 262 10.394 1.787 3.689 -0.1677 0.7457 -0.8817 43121TIP3 H2 263 10.390 1.927 3.630 0.2363 1.6776 1.2268 43122TIP3 OH2 264 9.358 1.247 12.438 0.1286 0.1160 0.3268 43122TIP3 H1 265 9.297 1.207 12.499 0.2162 -1.8265 -0.7878 43122TIP3 H2 266 9.442 1.205 12.456 0.2403 -0.2038 -0.8552 43123TIP3 OH2 267 2.528 0.632 14.061 0.2595 -0.4165 0.8601 43123TIP3 H1 268 2.585 0.571 14.015 -0.7843 -1.1809 0.5375 43123TIP3 H2 269 2.488 0.685 13.992 0.3493 -0.0794 1.0628 43124TIP3 OH2 270 10.307 6.122 11.937 -0.3843 -0.4083 0.1704 43124TIP3 H1 271 10.243 6.131 11.866 -1.9219 1.2953 1.6796 43124TIP3 H2 272 10.361 6.047 11.911 -0.8583 0.1517 -2.7927 43125TIP3 OH2 273 1.938 2.165 12.192 0.2321 -0.9624 0.4450 43125TIP3 H1 274 1.903 2.152 12.103 -2.1893 -0.3351 1.2212 43125TIP3 H2 275 1.893 2.100 12.245 -1.6742 1.3513 1.9014 43126TIP3 OH2 276 8.179 9.742 1.777 -0.0011 0.5900 0.0473 43126TIP3 H1 277 8.188 9.834 1.802 -1.6697 0.6888 0.4295 43126TIP3 H2 278 8.242 9.730 1.706 1.8753 1.4074 1.4793 43127TIP3 OH2 279 3.636 0.195 11.816 0.3872 -0.1917 0.0264 43127TIP3 H1 280 3.567 0.175 11.753 -0.4909 -0.4733 1.0490 43127TIP3 H2 281 3.703 0.240 11.765 -0.7384 0.4685 -0.9247 43128TIP3 OH2 282 7.770 10.598 2.595 -0.3365 -0.0400 -0.0392 43128TIP3 H1 283 7.845 10.547 2.625 -0.3440 0.8221 1.5512 43128TIP3 H2 284 7.785 10.609 2.501 0.2882 -1.8697 -0.1773 43129TIP3 OH2 285 1.451 4.490 11.678 -0.4751 0.2087 0.5252 43129TIP3 H1 286 1.369 4.525 11.643 -0.8324 0.1057 1.2189 43129TIP3 H2 287 1.485 4.434 11.609 -0.5793 0.8781 -0.0800 43130TIP3 OH2 288 0.948 11.407 9.635 0.4200 -0.2013 -0.2527 43130TIP3 H1 289 0.919 11.409 9.727 -1.8383 -1.7599 -0.8471 43130TIP3 H2 290 0.892 11.470 9.591 1.2860 0.3065 -0.6545 43131TIP3 OH2 291 3.172 11.177 13.601 0.0748 -0.6965 0.3161 43131TIP3 H1 292 3.254 11.167 13.552 0.2754 0.1519 0.4730 43131TIP3 H2 293 3.198 11.218 13.683 -0.5743 0.0900 0.1387 43132TIP3 OH2 294 0.800 8.750 14.486 -0.1623 0.0567 0.3339 43132TIP3 H1 295 0.753 8.827 14.454 0.4691 0.6169 0.7433 43132TIP3 H2 296 0.835 8.777 14.570 0.8409 -0.3761 0.0667 43133TIP3 OH2 297 7.533 3.087 0.402 -0.0777 -0.5413 0.1028 43133TIP3 H1 298 7.471 3.069 0.473 1.3787 0.9297 1.8317 43133TIP3 H2 299 7.499 3.037 0.328 -1.6609 -2.1686 1.8106 43134TIP3 OH2 300 3.748 4.744 11.328 0.2123 -0.2411 0.1188 43134TIP3 H1 301 3.827 4.715 11.283 -0.6749 -2.7101 0.0050 43134TIP3 H2 302 3.750 4.699 11.413 -0.0785 1.2889 0.9738 43135TIP3 OH2 303 3.184 11.651 3.223 -0.0384 0.1955 -0.1347 43135TIP3 H1 304 3.165 11.594 3.149 0.7666 0.3876 -0.5064 43135TIP3 H2 305 3.161 11.599 3.301 0.5779 -0.6024 -0.4672 43136TIP3 OH2 306 3.936 4.209 4.959 -0.0846 0.0874 -0.2737 43136TIP3 H1 307 3.958 4.116 4.950 -3.4276 -0.9169 0.3603 43136TIP3 H2 308 3.956 4.229 5.050 0.3618 -0.0740 -0.3311 43137TIP3 OH2 309 1.212 10.266 1.161 -0.0785 0.1836 0.1676 43137TIP3 H1 310 1.142 10.209 1.192 -0.3219 -0.0027 -0.6967 43137TIP3 H2 311 1.289 10.237 1.209 -0.1636 -0.9990 -0.3813 43138TIP3 OH2 312 7.566 10.942 2.302 0.3745 0.2615 0.2083 43138TIP3 H1 313 7.533 10.854 2.284 -0.6803 0.7154 -0.1526 43138TIP3 H2 314 7.552 10.955 2.395 1.4873 -0.3321 0.4673 43139TIP3 OH2 315 6.190 8.722 13.956 -0.3638 0.0099 -0.0686 43139TIP3 H1 316 6.220 8.813 13.959 1.9728 -0.7437 1.3633 43139TIP3 H2 317 6.221 8.690 13.871 0.7533 -0.0547 0.3540 43140TIP3 OH2 318 3.187 7.543 4.994 -0.1508 -0.7594 0.5334 43140TIP3 H1 319 3.163 7.484 5.065 0.4465 0.0848 1.4554 43140TIP3 H2 320 3.108 7.551 4.941 -0.5741 -1.4733 1.0489 43141TIP3 OH2 321 1.837 7.726 0.966 0.5295 0.2489 0.3160 43141TIP3 H1 322 1.923 7.721 1.008 0.8991 -1.1616 -0.5446 43141TIP3 H2 323 1.784 7.778 1.026 2.2932 2.1717 0.3177 43142TIP3 OH2 324 3.791 1.621 14.495 -0.3333 0.6210 0.0498 43142TIP3 H1 325 3.791 1.711 14.529 2.2476 0.8703 -0.4116 43142TIP3 H2 326 3.840 1.571 14.560 -1.5508 -0.4514 0.1858 43143TIP3 OH2 327 10.547 5.864 14.759 0.4007 -0.5477 0.2341 43143TIP3 H1 328 10.581 5.935 14.813 -0.0290 -0.3700 0.2719 43143TIP3 H2 329 10.617 5.798 14.759 1.8468 0.8672 -1.7951 43144TIP3 OH2 330 9.031 0.094 4.164 -0.0730 0.1985 -0.3599 43144TIP3 H1 331 9.085 0.022 4.195 0.2266 0.8876 0.7745 43144TIP3 H2 332 9.088 0.140 4.101 0.5579 0.7164 0.5654 43145TIP3 OH2 333 0.464 2.026 3.152 -0.5033 0.6448 0.6581 43145TIP3 H1 334 0.556 2.052 3.153 -0.3663 0.2901 -0.7956 43145TIP3 H2 335 0.463 1.938 3.189 -0.0419 0.0812 -0.6161 43146TIP3 OH2 336 1.794 9.968 2.466 0.8031 -0.1821 0.5108 43146TIP3 H1 337 1.858 10.018 2.517 -0.7686 0.5195 1.8766 43146TIP3 H2 338 1.721 9.955 2.526 -0.4822 -0.6857 -1.1045 43147TIP3 OH2 339 8.382 3.563 12.087 -0.0666 0.7889 0.1288 43147TIP3 H1 340 8.347 3.486 12.041 -0.9127 -0.5001 2.7494 43147TIP3 H2 341 8.477 3.557 12.076 -0.1449 -0.4371 -0.0058 43148TIP3 OH2 342 1.243 11.269 3.494 0.7292 0.5909 -0.4921 43148TIP3 H1 343 1.299 11.340 3.524 -0.4498 1.4923 -0.3528 43148TIP3 H2 344 1.155 11.293 3.524 0.6515 -2.2350 1.8979 43149TIP3 OH2 345 9.146 3.851 12.673 -0.4002 -0.0730 0.7184 43149TIP3 H1 346 9.067 3.844 12.619 1.3861 0.9820 -2.3366 43149TIP3 H2 347 9.169 3.944 12.669 3.5295 -0.8597 -2.8239 43150TIP3 OH2 348 11.417 10.069 12.410 0.0150 0.8340 -0.3929 43150TIP3 H1 349 11.508 10.100 12.414 -0.0220 0.9041 -0.0710 43150TIP3 H2 350 11.413 9.998 12.473 -0.6494 2.1200 1.0908 43151TIP3 OH2 351 3.194 6.099 15.291 -0.5260 -0.3144 -0.2504 43151TIP3 H1 352 3.105 6.074 15.267 -0.9977 1.2243 -0.2055 43151TIP3 H2 353 3.192 6.194 15.297 1.1421 -0.2400 -0.2876 43152TIP3 OH2 354 12.113 0.024 2.801 0.5391 -0.6448 0.6975 43152TIP3 H1 355 12.031 0.055 2.763 -0.0553 -1.9726 0.8210 43152TIP3 H2 356 12.111 0.056 2.891 -0.6200 -1.9578 1.1791 43153TIP3 OH2 357 11.356 8.547 10.568 0.4627 0.1743 -0.5055 43153TIP3 H1 358 11.438 8.496 10.570 -0.0211 -0.5989 0.0231 43153TIP3 H2 359 11.299 8.502 10.630 -0.3152 0.8083 -0.7581 43154TIP3 OH2 360 4.205 5.451 6.188 -0.3787 -0.0438 -0.5072 43154TIP3 H1 361 4.280 5.491 6.142 0.0838 -0.4912 -0.1561 43154TIP3 H2 362 4.235 5.362 6.209 -0.5626 0.1638 0.7000 43155TIP3 OH2 363 12.082 9.552 11.870 -0.6589 -0.2779 0.1075 43155TIP3 H1 364 12.062 9.513 11.956 0.5533 0.0029 0.5434 43155TIP3 H2 365 12.000 9.590 11.841 -1.0635 -0.2623 1.2174 43156TIP3 OH2 366 8.042 4.197 12.761 0.1660 0.0171 0.4650 43156TIP3 H1 367 8.002 4.191 12.674 -0.7248 -1.5331 0.9476 43156TIP3 H2 368 8.133 4.172 12.747 -0.2381 -1.3696 0.1252 43157TIP3 OH2 369 7.706 2.760 3.677 0.0981 -0.6104 0.3368 43157TIP3 H1 370 7.737 2.703 3.748 -0.3411 -0.4755 0.6374 43157TIP3 H2 371 7.707 2.848 3.715 -0.8462 -0.6303 0.4080 43158TIP3 OH2 372 1.960 9.079 15.108 -0.3070 -0.1316 -0.1655 43158TIP3 H1 373 2.026 9.057 15.041 -0.1282 -0.7451 0.2036 43158TIP3 H2 374 1.901 9.139 15.064 0.7216 0.7476 -0.3950 43159TIP3 OH2 375 9.822 7.953 9.481 -0.5677 0.4207 -0.5038 43159TIP3 H1 376 9.867 8.035 9.500 1.8692 -0.7662 -0.7320 43159TIP3 H2 377 9.776 7.969 9.398 1.3905 1.0669 -1.5361 43160TIP3 OH2 378 7.459 0.449 1.858 -0.1152 -1.1358 -0.3614 43160TIP3 H1 379 7.464 0.493 1.774 0.3462 -1.5754 -0.5662 43160TIP3 H2 380 7.441 0.357 1.837 -1.6488 -0.9727 0.0809 43161TIP3 OH2 381 10.204 9.334 12.588 0.3944 0.3701 0.0730 43161TIP3 H1 382 10.232 9.363 12.674 0.5337 0.4452 0.0023 43161TIP3 H2 383 10.240 9.399 12.527 2.7482 -1.2010 -0.3199 43162TIP3 OH2 384 7.041 6.084 13.759 0.0113 -0.1459 -0.3130 43162TIP3 H1 385 7.046 5.991 13.739 -2.5482 -0.9829 2.3146 43162TIP3 H2 386 6.972 6.118 13.701 -2.0768 -0.9295 1.5659 43163TIP3 OH2 387 8.103 11.521 11.139 0.1904 0.4071 0.2973 43163TIP3 H1 388 8.113 11.465 11.216 -0.4560 2.2251 1.8072 43163TIP3 H2 389 8.164 11.593 11.154 0.2509 0.6601 -1.0445 43164TIP3 OH2 390 3.083 1.727 9.792 -0.0473 -0.4974 -0.2036 43164TIP3 H1 391 3.044 1.686 9.869 -0.0891 -0.0491 0.0147 43164TIP3 H2 392 3.011 1.733 9.729 -0.3389 0.3523 0.2068 43165TIP3 OH2 393 8.948 1.746 12.806 0.2585 -0.0835 -0.4397 43165TIP3 H1 394 8.950 1.691 12.728 -0.9814 1.5087 -1.6650 43165TIP3 H2 395 8.862 1.730 12.845 0.9740 -1.0775 0.8001 43166TIP3 OH2 396 5.092 11.044 1.922 0.6070 -0.6462 -0.1405 43166TIP3 H1 397 5.115 10.957 1.889 3.1819 0.7317 -2.4081 43166TIP3 H2 398 5.109 11.102 1.848 -2.0938 1.7287 0.9192 43167TIP3 OH2 399 7.804 4.220 2.708 0.1566 0.2795 0.1950 43167TIP3 H1 400 7.894 4.186 2.701 0.7338 1.9786 -1.5139 43167TIP3 H2 401 7.759 4.184 2.631 -0.3747 0.1360 0.5706 43168TIP3 OH2 402 0.311 3.446 0.003 -0.4664 -0.8606 0.0298 43168TIP3 H1 403 0.384 3.435 0.064 0.4861 0.1719 -0.8681 43168TIP3 H2 404 0.251 3.375 0.024 -0.3648 -0.3201 2.4000 43169TIP3 OH2 405 1.128 3.171 2.115 0.1668 0.2243 0.8553 43169TIP3 H1 406 1.143 3.262 2.140 0.8711 -0.0408 1.4115 43169TIP3 H2 407 1.180 3.158 2.036 0.3459 0.2003 0.9785 43170TIP3 OH2 408 6.599 4.128 3.299 0.2883 0.0949 -0.6589 43170TIP3 H1 409 6.652 4.114 3.221 -0.6170 -1.2920 -1.0584 43170TIP3 H2 410 6.558 4.213 3.284 1.6414 0.7667 -0.7565 43171TIP3 OH2 411 11.962 10.679 15.413 0.1895 0.0363 -0.5164 43171TIP3 H1 412 12.011 10.665 0.033 0.1670 1.6512 -0.1897 43171TIP3 H2 413 11.932 10.770 15.418 -1.5819 -0.4480 -1.4046 43172TIP3 OH2 414 0.329 4.974 3.762 -0.0115 -0.0941 0.2731 43172TIP3 H1 415 0.339 4.979 3.857 1.7431 1.9192 0.0646 43172TIP3 H2 416 0.413 4.941 3.731 -0.2934 0.0096 -0.6152 43173TIP3 OH2 417 5.329 11.622 15.116 0.5449 -0.4134 0.4620 43173TIP3 H1 418 5.258 11.590 15.172 -0.8233 -0.7998 -1.3837 43173TIP3 H2 419 5.322 11.569 15.036 0.4110 2.1024 -1.3302 43174TIP3 OH2 420 10.617 9.252 9.811 0.2088 -0.1444 -0.3098 43174TIP3 H1 421 10.540 9.281 9.762 -0.4235 -1.8214 -0.3565 43174TIP3 H2 422 10.638 9.167 9.775 0.7615 -0.6676 1.1816 43175TIP3 OH2 423 11.147 4.557 2.332 -0.5026 0.1362 0.0006 43175TIP3 H1 424 11.096 4.554 2.413 -2.7349 -0.8224 -1.3544 43175TIP3 H2 425 11.177 4.468 2.318 0.1972 0.3738 -0.0347 43176TIP3 OH2 426 6.825 1.443 14.970 0.2279 0.1617 0.1232 43176TIP3 H1 427 6.895 1.407 14.915 -2.2773 -0.2311 -3.1675 43176TIP3 H2 428 6.758 1.374 14.970 -0.3786 0.6593 2.8603 43177TIP3 OH2 429 8.530 10.400 0.086 0.5288 -0.2918 -0.5397 43177TIP3 H1 430 8.612 10.398 0.136 0.8558 -1.7399 -1.0802 43177TIP3 H2 431 8.462 10.415 0.152 1.1028 -0.5721 0.1310 43178TIP3 OH2 432 3.490 8.773 11.669 0.1231 -0.0075 0.3711 43178TIP3 H1 433 3.440 8.851 11.643 1.9818 1.2388 0.2801 43178TIP3 H2 434 3.452 8.702 11.618 -2.5357 0.5117 1.4647 43179TIP3 OH2 435 2.146 1.482 0.891 0.1297 -0.1893 0.2179 43179TIP3 H1 436 2.097 1.415 0.938 0.5647 -1.4574 -1.0547 43179TIP3 H2 437 2.082 1.553 0.877 -1.7346 -2.1247 -2.1066 43180TIP3 OH2 438 4.656 4.788 1.660 -0.2848 -0.6821 0.1033 43180TIP3 H1 439 4.610 4.707 1.680 -0.2175 -0.8742 -0.4936 43180TIP3 H2 440 4.718 4.799 1.733 1.9179 -2.8234 -1.2923 43181TIP3 OH2 441 1.990 1.706 1.477 -0.5133 0.0758 -0.2796 43181TIP3 H1 442 2.018 1.668 1.561 -0.2085 -0.5982 -0.6742 43181TIP3 H2 443 1.902 1.671 1.464 -0.0255 -0.9633 -0.9042 43182TIP3 OH2 444 4.492 2.043 13.500 0.2852 0.3219 0.2097 43182TIP3 H1 445 4.400 2.019 13.512 0.6052 -2.5528 -1.9193 43182TIP3 H2 446 4.503 2.048 13.405 2.2532 1.0082 0.4321 43183TIP3 OH2 447 1.086 3.593 4.864 -0.0271 -0.0245 -0.0931 43183TIP3 H1 448 1.026 3.519 4.856 -0.7031 0.5227 -0.2055 43183TIP3 H2 449 1.121 3.605 4.776 0.5341 -0.5718 0.0492 43184TIP3 OH2 450 6.912 7.060 5.070 0.4345 -0.2291 -0.4126 43184TIP3 H1 451 6.883 6.969 5.070 -1.2112 0.2482 -1.7520 43184TIP3 H2 452 6.998 7.058 5.111 0.5188 -2.4127 -0.6024 43185TIP3 OH2 453 4.529 4.740 4.444 -0.0658 0.0865 0.8652 43185TIP3 H1 454 4.554 4.650 4.465 1.2771 0.6833 1.9457 43185TIP3 H2 455 4.445 4.754 4.489 0.1356 -0.3546 1.3744 43186TIP3 OH2 456 0.429 4.714 15.427 0.3370 0.6524 -0.2381 43186TIP3 H1 457 0.387 4.643 0.014 1.6492 -0.3534 -0.5366 43186TIP3 H2 458 0.393 4.707 15.338 -0.5873 1.2712 0.0661 43187TIP3 OH2 459 3.738 2.386 4.063 0.2538 0.3606 -0.3333 43187TIP3 H1 460 3.693 2.304 4.080 0.3029 0.6656 1.4827 43187TIP3 H2 461 3.672 2.441 4.020 -0.4371 0.0550 0.3048 43188TIP3 OH2 462 0.119 9.460 1.831 0.5387 -0.1785 -0.1604 43188TIP3 H1 463 0.163 9.476 1.914 0.7424 -2.1671 0.1624 43188TIP3 H2 464 0.046 9.522 1.829 0.7620 0.1515 1.3116 43189TIP3 OH2 465 0.159 0.874 13.178 -0.3283 0.1573 0.3732 43189TIP3 H1 466 0.137 0.915 13.094 -1.7765 -0.1958 0.5470 43189TIP3 H2 467 0.254 0.878 13.183 -0.2345 0.3982 -1.1772 43190TIP3 OH2 468 1.775 6.388 10.903 -0.6267 -0.5587 0.5381 43190TIP3 H1 469 1.817 6.467 10.937 1.1196 -0.2950 -1.9609 43190TIP3 H2 470 1.814 6.316 10.953 -0.7565 0.0262 1.4894 43191TIP3 OH2 471 10.377 10.954 4.207 -0.0595 -0.2093 -0.5426 43191TIP3 H1 472 10.360 11.024 4.271 0.3584 -0.5073 -0.0969 43191TIP3 H2 473 10.374 10.998 4.122 0.3738 0.3920 -0.2565 43192TIP3 OH2 474 3.074 0.009 13.724 -0.0745 0.1513 -0.0566 43192TIP3 H1 475 3.015 0.055 13.784 0.7982 1.7251 -0.3604 43192TIP3 H2 476 3.144 12.100 13.781 -0.1946 0.0307 0.0245 43193TIP3 OH2 477 4.525 8.102 14.976 0.6008 -0.1136 -0.0051 43193TIP3 H1 478 4.488 8.133 14.893 1.5763 -0.1847 -0.4815 43193TIP3 H2 479 4.592 8.166 14.998 0.2756 -0.0387 0.7939 43194TIP3 OH2 480 7.569 10.722 9.346 0.0386 -0.3758 0.2768 43194TIP3 H1 481 7.485 10.689 9.315 0.2976 -1.8379 1.0335 43194TIP3 H2 482 7.607 10.766 9.270 -0.0744 -2.3769 -1.0211 43195TIP3 OH2 483 6.607 5.285 12.713 -0.5350 -0.9040 -0.3579 43195TIP3 H1 484 6.632 5.371 12.681 0.5688 -0.0364 2.5625 43195TIP3 H2 485 6.687 5.232 12.706 -1.0864 -1.6118 -1.7126 43196TIP3 OH2 486 4.373 9.168 10.946 -0.0356 -0.1685 -0.2488 43196TIP3 H1 487 4.287 9.166 10.989 -0.0493 -1.1503 -0.2978 43196TIP3 H2 488 4.353 9.191 10.855 -0.0280 1.6726 0.1633 43197TIP3 OH2 489 10.947 4.707 13.471 0.0643 0.2125 -0.8727 43197TIP3 H1 490 11.032 4.671 13.443 1.1708 0.8964 1.3237 43197TIP3 H2 491 10.901 4.631 13.508 0.7474 0.2410 0.0976 43198TIP3 OH2 492 2.951 1.581 3.885 0.6905 0.2127 0.6971 43198TIP3 H1 493 2.869 1.613 3.923 0.7305 0.1491 0.8415 43198TIP3 H2 494 2.942 1.485 3.889 0.1027 0.1824 -0.7436 43199TIP3 OH2 495 5.213 1.670 2.822 0.0732 0.7032 0.1850 43199TIP3 H1 496 5.225 1.763 2.802 -1.5873 1.0959 0.8255 43199TIP3 H2 497 5.129 1.666 2.868 1.5584 -0.7085 2.9998 43200TIP3 OH2 498 8.744 2.201 11.704 -0.7586 0.1915 0.0811 43200TIP3 H1 499 8.707 2.245 11.627 3.6684 2.1299 -1.2767 43200TIP3 H2 500 8.725 2.260 11.777 -1.8354 0.1928 -0.1864 43201TIP3 OH2 501 11.544 12.037 1.738 -0.6383 -0.4433 -0.3921 43201TIP3 H1 502 11.637 12.026 1.756 -0.8726 -2.4955 -0.1760 43201TIP3 H2 503 11.517 11.953 1.701 -2.6321 -0.2954 0.5868 43202TIP3 OH2 504 11.501 1.585 12.801 -0.4619 0.0385 0.3348 43202TIP3 H1 505 11.407 1.598 12.813 -0.4936 -1.2817 1.9435 43202TIP3 H2 506 11.531 1.546 12.884 1.1942 -1.0440 -0.6987 43203TIP3 OH2 507 10.322 9.238 11.829 0.2190 0.5671 0.0849 43203TIP3 H1 508 10.286 9.318 11.868 -1.5108 -0.4540 0.7246 43203TIP3 H2 509 10.386 9.208 11.892 -0.6259 0.3742 0.8805 43204TIP3 OH2 510 8.897 11.596 12.295 -0.1186 -0.5636 -0.7569 43204TIP3 H1 511 8.972 11.624 12.240 0.6037 -0.8734 0.0517 43204TIP3 H2 512 8.855 11.527 12.245 0.7886 -1.1353 -0.7454 43205TIP3 OH2 513 3.541 0.934 5.040 -0.0558 0.4288 -0.0707 43205TIP3 H1 514 3.566 0.911 4.950 2.6276 -0.8739 0.9016 43205TIP3 H2 515 3.620 0.972 5.078 -0.8444 0.0965 2.0288 43206TIP3 OH2 516 11.602 8.024 0.002 0.0212 0.3782 0.8962 43206TIP3 H1 517 11.538 7.964 0.040 -0.7914 0.8143 0.2615 43206TIP3 H2 518 11.666 8.039 0.071 -0.0729 -0.7671 1.2454 43207TIP3 OH2 519 2.506 0.556 11.728 -0.0913 -0.5704 0.2885 43207TIP3 H1 520 2.491 0.484 11.789 -1.4685 0.5619 1.3782 43207TIP3 H2 521 2.423 0.565 11.681 0.4333 -0.4100 -0.6160 43208TIP3 OH2 522 7.808 3.111 0.429 -0.6208 0.3736 0.0439 43208TIP3 H1 523 7.718 3.107 0.397 0.2052 0.3411 -2.4822 43208TIP3 H2 524 7.857 3.153 0.358 1.2662 1.0069 1.6216 43209TIP3 OH2 525 6.337 10.803 3.373 0.0518 -0.2795 -0.8571 43209TIP3 H1 526 6.265 10.746 3.345 -0.7747 -2.0886 4.0603 43209TIP3 H2 527 6.294 10.880 3.409 0.5722 -0.6724 0.6847 43210TIP3 OH2 528 5.698 9.946 9.379 0.1621 0.2965 -0.7114 43210TIP3 H1 529 5.758 9.890 9.330 2.0106 0.1643 1.5231 43210TIP3 H2 530 5.631 9.885 9.413 1.8174 -0.5865 1.1907 43211TIP3 OH2 531 1.873 9.123 1.170 -0.0094 0.0148 0.0159 43211TIP3 H1 532 1.898 9.086 1.086 -1.3592 0.8509 -0.7912 43211TIP3 H2 533 1.956 9.151 1.210 0.6342 -0.3257 -1.0587 43212TIP3 OH2 534 10.381 11.285 4.252 0.1606 -0.2282 0.5196 43212TIP3 H1 535 10.458 11.310 4.201 -1.3358 2.2254 -0.7262 43212TIP3 H2 536 10.328 11.233 4.191 0.1076 -0.6154 0.8876 43213TIP3 OH2 537 7.903 3.213 1.016 -0.4176 -0.2401 -0.2713 43213TIP3 H1 538 7.925 3.135 0.966 -0.8933 -0.3698 -0.2814 43213TIP3 H2 539 7.857 3.270 0.954 -0.6078 -0.2080 -0.1034 43214TIP3 OH2 540 10.349 8.435 10.447 0.6561 -0.0877 0.1796 43214TIP3 H1 541 10.256 8.452 10.430 0.9870 1.7293 -0.0117 43214TIP3 H2 542 10.390 8.441 10.361 1.1499 0.6878 0.4559 43215TIP3 OH2 543 1.753 1.865 0.318 -0.0131 0.1329 -0.3409 43215TIP3 H1 544 1.832 1.842 0.366 1.5847 1.5895 -2.1153 43215TIP3 H2 545 1.758 1.960 0.307 -1.1170 0.0494 -1.9615 43216TIP3 OH2 546 6.645 0.505 4.018 -0.4949 -0.2616 0.2652 43216TIP3 H1 547 6.667 0.450 3.942 0.2925 -1.2288 1.1685 43216TIP3 H2 548 6.690 0.588 4.002 -0.1557 -0.5329 -0.2240 43217TIP3 OH2 549 12.031 3.206 1.424 -0.1494 -0.2013 -0.0438 43217TIP3 H1 550 12.119 3.169 1.418 0.0667 0.2047 0.5021 43217TIP3 H2 551 12.028 3.271 1.354 0.5651 0.9199 0.9130 43218TIP3 OH2 552 3.123 4.991 14.682 0.2971 0.0664 -0.1068 43218TIP3 H1 553 3.047 5.007 14.737 -1.0610 -2.2583 -1.1293 43218TIP3 H2 554 3.196 5.030 14.729 -1.3376 1.3605 1.4843 43219TIP3 OH2 555 4.044 8.489 9.752 -0.6008 -0.1861 0.3006 43219TIP3 H1 556 4.000 8.537 9.682 -0.0068 -0.8322 -0.5353 43219TIP3 H2 557 4.137 8.507 9.739 -0.5503 0.5907 1.6130 43220TIP3 OH2 558 8.527 5.594 3.191 -0.7409 -0.4533 0.7109 43220TIP3 H1 559 8.475 5.672 3.207 -0.9735 -0.8850 2.1909 43220TIP3 H2 560 8.471 5.540 3.134 -0.7249 0.2711 -0.0193 43221TIP3 OH2 561 9.675 5.752 10.473 -0.2748 0.2086 -0.3256 43221TIP3 H1 562 9.675 5.659 10.448 1.3025 -0.0943 0.7100 43221TIP3 H2 563 9.596 5.762 10.526 0.0775 -0.8072 0.4327 43222TIP3 OH2 564 0.367 4.568 14.370 -0.1501 -0.2075 0.4978 43222TIP3 H1 565 0.412 4.556 14.286 -0.5369 0.9880 0.0918 43222TIP3 H2 566 0.342 4.661 14.370 0.8495 0.1061 2.4336 43223TIP3 OH2 567 4.367 9.971 1.114 0.4354 0.0570 0.3471 43223TIP3 H1 568 4.427 10.005 1.048 0.8747 0.1781 0.8005 43223TIP3 H2 569 4.389 10.019 1.193 -0.7290 0.6063 0.3596 43224TIP3 OH2 570 0.215 1.005 12.045 -0.0640 0.7679 0.1984 43224TIP3 H1 571 0.197 1.002 12.139 -0.2968 -1.6797 0.1320 43224TIP3 H2 572 0.229 0.913 12.020 0.9522 1.4471 -1.9813 43225TIP3 OH2 573 7.218 0.849 2.204 -0.2159 0.2969 0.3507 43225TIP3 H1 574 7.308 0.826 2.181 -0.2339 -1.6696 1.9605 43225TIP3 H2 575 7.221 0.944 2.220 2.2053 -0.0579 2.7831 43226TIP3 OH2 576 9.056 7.469 12.874 0.2128 0.0604 0.1027 43226TIP3 H1 577 9.011 7.466 12.789 -3.1209 2.3859 1.5901 43226TIP3 H2 578 9.027 7.390 12.919 2.0406 -1.2137 -0.8013 43227TIP3 OH2 579 1.490 2.955 4.498 -0.2942 0.3354 0.2958 43227TIP3 H1 580 1.411 2.946 4.550 0.6340 -0.6284 1.5856 43227TIP3 H2 581 1.508 2.867 4.465 0.6921 0.3747 0.6991 43228TIP3 OH2 582 9.097 9.335 13.469 0.2150 0.0602 -0.1827 43228TIP3 H1 583 9.116 9.418 13.427 -2.5519 0.9694 0.1629 43228TIP3 H2 584 9.090 9.356 13.562 -0.6320 -0.5248 -0.1082 43229TIP3 OH2 585 0.069 6.148 3.667 -0.1964 -0.3143 -0.7703 43229TIP3 H1 586 12.121 6.189 3.619 0.1762 -0.0980 -1.1480 43229TIP3 H2 587 0.034 6.063 3.695 -1.5532 0.8611 1.4229 43230TIP3 OH2 588 11.626 2.678 4.464 0.1238 -0.1813 0.2297 43230TIP3 H1 589 11.559 2.745 4.478 -0.2551 -0.9764 2.8884 43230TIP3 H2 590 11.692 2.697 4.530 -0.3817 -2.8009 1.6459 43231TIP3 OH2 591 0.074 5.744 6.109 -0.0970 -0.9099 -0.3625 43231TIP3 H1 592 0.092 5.811 6.175 -0.0162 -2.3908 1.1911 43231TIP3 H2 593 0.153 5.691 6.106 -0.3582 -1.2763 -1.1707 43232TIP3 OH2 594 7.416 3.362 0.812 -0.1589 -0.2221 -0.7310 43232TIP3 H1 595 7.427 3.278 0.768 0.3092 -0.4519 -0.1983 43232TIP3 H2 596 7.426 3.341 0.905 0.1021 0.4436 -0.6017 43233TIP3 OH2 597 6.708 11.513 1.505 -0.4770 0.4272 -0.2806 43233TIP3 H1 598 6.709 11.531 1.600 2.4658 1.6541 -0.4030 43233TIP3 H2 599 6.671 11.426 1.497 0.9221 -0.4995 2.2363 43234TIP3 OH2 600 3.676 11.039 12.279 0.0769 0.8696 -0.1008 43234TIP3 H1 601 3.626 11.087 12.345 -0.8505 -0.1450 -0.0292 43234TIP3 H2 602 3.758 11.088 12.270 0.1823 1.0818 1.7131 43235TIP3 OH2 603 10.871 8.684 3.662 0.0548 -0.9845 -0.0003 43235TIP3 H1 604 10.788 8.711 3.622 1.0963 0.1233 -1.5362 43235TIP3 H2 605 10.889 8.598 3.624 0.0719 -0.7990 -0.4226 43236TIP3 OH2 606 4.676 0.962 13.501 -0.1517 0.1135 -0.8644 43236TIP3 H1 607 4.589 0.925 13.491 -0.4696 0.7533 -0.5414 43236TIP3 H2 608 4.666 1.030 13.568 0.8727 -0.6998 0.1554 43237TIP3 OH2 609 4.200 11.708 10.713 -0.0253 0.6886 0.1832 43237TIP3 H1 610 4.212 11.630 10.658 -1.2752 -0.0963 0.9944 43237TIP3 H2 611 4.285 11.752 10.710 -0.3468 1.3805 -3.3879 43238TIP3 OH2 612 11.109 4.987 2.590 0.4757 0.1935 -0.3949 43238TIP3 H1 613 11.082 5.069 2.631 -1.9504 -0.6299 -0.1610 43238TIP3 H2 614 11.048 4.975 2.517 2.1829 -0.3621 -1.8113 43239TIP3 OH2 615 1.397 3.471 13.445 -0.6785 0.8954 0.2525 43239TIP3 H1 616 1.385 3.433 13.358 -0.2829 -0.2508 0.6915 43239TIP3 H2 617 1.334 3.544 13.448 -0.9092 0.7555 -0.8704 43240TIP3 OH2 618 5.811 12.074 1.019 0.6592 -0.2763 -0.4394 43240TIP3 H1 619 5.895 12.096 1.059 0.7001 -0.4973 -0.4039 43240TIP3 H2 620 5.792 0.024 0.961 0.4404 0.2140 0.2367 43241TIP3 OH2 621 9.409 7.151 13.071 -0.2561 0.2459 0.1827 43241TIP3 H1 622 9.491 7.130 13.027 -0.9512 -0.8898 -0.6364 43241TIP3 H2 623 9.435 7.195 13.152 1.2844 -2.6680 1.3830 43242TIP3 OH2 624 1.048 8.538 1.055 -0.4072 0.0601 -0.0490 43242TIP3 H1 625 1.095 8.554 0.973 1.5309 -2.2844 0.5083 43242TIP3 H2 626 1.116 8.523 1.120 -1.8931 -1.5851 1.2377 43243TIP3 OH2 627 8.964 4.593 13.953 -0.0649 0.6326 0.1096 43243TIP3 H1 628 8.944 4.686 13.952 -2.2511 0.2037 -0.8047 43243TIP3 H2 629 8.968 4.568 13.861 -1.9769 -0.6176 0.3094 43244TIP3 OH2 630 10.724 4.893 14.639 -0.2798 0.0643 0.3035 43244TIP3 H1 631 10.759 4.820 14.690 -1.3931 -0.1335 0.8110 43244TIP3 H2 632 10.644 4.860 14.599 -0.8928 1.0319 0.6718 43245TIP3 OH2 633 5.608 3.144 4.778 0.0197 0.3543 -0.4150 43245TIP3 H1 634 5.699 3.174 4.782 0.1485 -0.1893 1.7862 43245TIP3 H2 635 5.608 3.075 4.712 1.0316 0.8770 -0.9866 43246TIP3 OH2 636 10.208 7.724 1.661 -0.1274 0.0054 0.5796 43246TIP3 H1 637 10.210 7.750 1.753 -0.1395 -1.6637 1.0959 43246TIP3 H2 638 10.183 7.803 1.614 -0.2345 0.8700 2.0220 43247TIP3 OH2 639 11.716 1.865 1.329 -0.0700 -0.5125 -0.2673 43247TIP3 H1 640 11.665 1.946 1.336 -0.2215 -0.6788 0.8773 43247TIP3 H2 641 11.807 1.895 1.318 -0.2352 -0.2000 -0.8015 43248TIP3 OH2 642 6.529 10.665 2.176 0.2454 -0.0864 -0.1472 43248TIP3 H1 643 6.503 10.756 2.162 -1.0945 -0.3137 0.7561 43248TIP3 H2 644 6.562 10.662 2.266 1.6999 -0.2092 -0.6534 43249TIP3 OH2 645 1.645 1.862 14.362 0.2338 -0.3228 -0.2336 43249TIP3 H1 646 1.647 1.770 14.337 -3.8524 -1.3114 2.2129 43249TIP3 H2 647 1.654 1.862 14.458 -0.7694 1.7042 -0.0741 43250TIP3 OH2 648 2.622 10.869 10.131 -0.4441 -0.0606 0.1437 43250TIP3 H1 649 2.563 10.938 10.101 -0.2921 0.6229 1.3377 43250TIP3 H2 650 2.564 10.796 10.155 -0.5926 -0.4339 -1.2867 43251TIP3 OH2 651 9.481 5.325 12.953 -0.6565 0.1333 0.7444 43251TIP3 H1 652 9.560 5.365 12.988 -1.2647 1.6329 0.4939 43251TIP3 H2 653 9.424 5.313 13.029 -1.2648 1.6919 0.5692 43252TIP3 OH2 654 0.068 0.296 2.518 -0.0615 -0.4547 -0.5340 43252TIP3 H1 655 0.026 0.233 2.459 -2.4826 -0.8789 1.4544 43252TIP3 H2 656 0.024 0.379 2.499 -0.8221 -0.5841 0.5423 43253TIP3 OH2 657 8.699 11.982 12.765 -0.6198 0.4244 0.1608 43253TIP3 H1 658 8.750 11.940 12.696 0.5112 2.0232 -0.0107 43253TIP3 H2 659 8.616 11.935 12.764 0.0109 -0.7430 -1.0938 43254TIP3 OH2 660 5.836 2.972 0.049 0.2283 0.1089 0.0144 43254TIP3 H1 661 5.901 2.916 0.091 0.6278 1.1658 0.8368 43254TIP3 H2 662 5.770 2.911 0.017 0.5135 -0.8222 1.1178 43255TIP3 OH2 663 10.690 7.910 12.608 0.4623 0.0283 0.0677 43255TIP3 H1 664 10.719 7.841 12.548 -1.0601 0.5196 -1.3350 43255TIP3 H2 665 10.709 7.876 12.695 1.7344 -1.2118 -0.6493 43256TIP3 OH2 666 6.008 2.588 13.458 -0.3862 0.7804 0.4680 43256TIP3 H1 667 5.947 2.514 13.469 0.6545 0.0915 1.9501 43256TIP3 H2 668 6.066 2.560 13.387 -1.5384 1.2809 -0.6986 43257TIP3 OH2 669 8.678 0.139 3.266 -0.3923 -0.6344 0.4684 43257TIP3 H1 670 8.753 0.083 3.246 0.3373 -0.0205 1.4026 43257TIP3 H2 671 8.679 0.149 3.361 -0.8488 0.4830 0.3806 43258TIP3 OH2 672 9.678 5.892 1.664 0.4639 0.0162 -0.1022 43258TIP3 H1 673 9.665 5.854 1.577 -0.1144 0.4080 -0.1868 43258TIP3 H2 674 9.590 5.914 1.695 0.7682 1.0205 0.0713 43259TIP3 OH2 675 6.986 11.757 0.492 -0.4528 -0.7299 -0.1526 43259TIP3 H1 676 6.913 11.805 0.530 -0.4687 -0.0998 -0.9472 43259TIP3 H2 677 6.985 11.782 0.399 0.8590 -0.5860 -0.1436 43260TIP3 OH2 678 4.274 0.388 14.072 -0.3761 0.3993 0.1240 43260TIP3 H1 679 4.298 0.449 14.142 0.2212 0.0509 0.2288 43260TIP3 H2 680 4.302 0.431 13.992 0.1003 0.2404 0.2028 43261TIP3 OH2 681 11.380 4.705 2.407 -0.1450 0.5681 -0.2539 43261TIP3 H1 682 11.365 4.708 2.501 1.5953 0.6287 0.0494 43261TIP3 H2 683 11.299 4.668 2.371 0.0345 -1.7257 1.4832 43262TIP3 OH2 684 6.523 7.894 15.132 0.0927 0.0049 -0.1168 43262TIP3 H1 685 6.503 7.985 15.112 -0.1378 -0.1267 -0.4730 43262TIP3 H2 686 6.534 7.893 15.228 -0.3570 0.3148 -0.0593 43263TIP3 OH2 687 3.231 0.698 2.547 0.6139 0.1861 -0.5562 43263TIP3 H1 688 3.237 0.658 2.461 2.2905 0.2826 -0.5223 43263TIP3 H2 689 3.204 0.788 2.530 -1.8594 -0.5081 -0.7242 43264TIP3 OH2 690 11.740 0.046 15.064 0.5216 -0.2528 -0.3158 43264TIP3 H1 691 11.739 0.052 14.968 0.2386 0.2077 -0.2834 43264TIP3 H2 692 11.818 12.118 15.083 0.9591 0.2371 -0.7620 43265TIP3 OH2 693 6.028 6.618 12.255 0.1175 -0.2578 -0.0468 43265TIP3 H1 694 6.103 6.658 12.212 -1.3113 -0.3143 -2.8757 43265TIP3 H2 695 5.995 6.685 12.315 0.5393 0.9995 -1.1833 43266TIP3 OH2 696 5.327 1.542 0.194 0.1224 -0.4026 0.6298 43266TIP3 H1 697 5.359 1.452 0.188 -0.5718 -0.6210 0.0272 43266TIP3 H2 698 5.243 1.540 0.149 -0.9103 0.0820 2.4621 43267TIP3 OH2 699 4.025 2.398 2.701 0.8464 0.5010 -0.2123 43267TIP3 H1 700 4.102 2.454 2.711 3.5278 -2.9964 0.7952 43267TIP3 H2 701 4.015 2.387 2.606 0.4936 2.2940 -0.4079 43268TIP3 OH2 702 0.881 9.543 13.465 0.2848 -0.0282 -0.0923 43268TIP3 H1 703 0.850 9.627 13.432 -0.8395 -0.0059 0.9719 43268TIP3 H2 704 0.893 9.557 13.559 1.6430 -0.6197 -0.1454 43269TIP3 OH2 705 1.334 1.819 1.484 0.1634 -0.0361 0.2613 43269TIP3 H1 706 1.358 1.855 1.569 0.4249 -1.1039 0.6616 43269TIP3 H2 707 1.238 1.827 1.480 0.1683 0.1766 0.5810 43270TIP3 OH2 708 2.774 7.608 5.394 -0.2613 -0.8973 -0.0077 43270TIP3 H1 709 2.770 7.542 5.324 0.0216 -0.2744 -0.6290 43270TIP3 H2 710 2.708 7.673 5.369 1.4002 0.5064 -0.9612 43271TIP3 OH2 711 7.486 7.071 12.762 0.0109 0.5762 0.3700 43271TIP3 H1 712 7.500 7.041 12.672 -0.2057 -0.0121 0.5308 43271TIP3 H2 713 7.407 7.125 12.757 0.7318 1.6226 -0.0273 43272TIP3 OH2 714 5.580 2.419 13.404 -0.3376 0.8729 0.2680 43272TIP3 H1 715 5.647 2.376 13.458 0.3596 0.9465 -0.5224 43272TIP3 H2 716 5.523 2.348 13.376 -1.3613 0.9575 1.9532 43273TIP3 OH2 717 4.335 11.913 14.643 -0.0018 0.2413 0.5128 43273TIP3 H1 718 4.265 11.894 14.705 1.9052 0.5203 2.8701 43273TIP3 H2 719 4.330 12.008 14.629 1.4725 0.7477 2.8364 43274TIP3 OH2 720 10.623 2.353 0.244 -0.0869 0.3168 0.4859 43274TIP3 H1 721 10.574 2.281 0.204 -0.7639 1.3292 -0.5801 43274TIP3 H2 722 10.643 2.322 0.332 -2.9990 -0.0526 1.1424 43275TIP3 OH2 723 5.310 1.870 11.820 0.9169 0.4498 0.5384 43275TIP3 H1 724 5.308 1.925 11.898 -0.3014 0.6206 0.3978 43275TIP3 H2 725 5.354 1.924 11.754 -0.9224 1.5834 0.1822 43276TIP3 OH2 726 5.782 3.432 9.681 -0.0929 0.0162 -0.2119 43276TIP3 H1 727 5.792 3.343 9.714 1.2445 -0.2954 -1.3465 43276TIP3 H2 728 5.865 3.450 9.636 -1.1598 1.0357 -1.8823 43277TIP3 OH2 729 9.806 4.053 2.561 -0.4013 0.2061 -0.0163 43277TIP3 H1 730 9.786 4.141 2.591 0.8884 0.4992 0.0604 43277TIP3 H2 731 9.851 4.066 2.477 -0.1094 -0.3607 0.0439 43278TIP3 OH2 732 1.802 11.104 1.768 -0.1741 0.3346 0.3996 43278TIP3 H1 733 1.827 11.037 1.705 -0.0430 1.2649 -0.5789 43278TIP3 H2 734 1.828 11.069 1.853 2.8294 0.4615 -0.3661 43279TIP3 OH2 735 4.294 5.904 13.458 0.3294 -0.2436 0.2810 43279TIP3 H1 736 4.310 5.818 13.498 0.8617 -0.0530 0.4850 43279TIP3 H2 737 4.328 5.967 13.522 0.6049 0.0895 -0.1941 43280TIP3 OH2 738 11.271 7.567 1.383 -0.3600 0.5731 -0.2687 43280TIP3 H1 739 11.292 7.540 1.293 0.7666 1.1587 -0.2088 43280TIP3 H2 740 11.239 7.488 1.425 1.1459 -0.2593 -0.5985 43281TIP3 OH2 741 9.722 6.656 13.840 0.4417 0.3061 -0.3430 43281TIP3 H1 742 9.734 6.738 13.888 0.5953 0.4113 -0.5551 43281TIP3 H2 743 9.637 6.668 13.795 -0.2387 -0.2367 0.7660 43282TIP3 OH2 744 0.097 11.001 0.424 -0.0489 -0.3274 -0.0195 43282TIP3 H1 745 0.088 11.096 0.432 0.2788 0.0946 -3.1698 43282TIP3 H2 746 0.187 10.983 0.452 0.9188 0.8116 -2.1570 43283TIP3 OH2 747 9.339 1.501 12.639 -0.1164 0.1965 -0.0601 43283TIP3 H1 748 9.295 1.433 12.589 -0.4489 -0.5547 1.1982 43283TIP3 H2 749 9.329 1.580 12.586 0.1336 -0.6768 -1.4693 43284TIP3 OH2 750 9.770 4.710 12.563 0.1310 -0.0966 -0.4196 43284TIP3 H1 751 9.842 4.671 12.613 1.5897 -1.0888 -3.0807 43284TIP3 H2 752 9.752 4.793 12.607 -0.0063 -1.6652 2.7934 43285TIP3 OH2 753 3.512 5.938 10.543 -1.0723 -0.3363 0.4311 43285TIP3 H1 754 3.523 5.952 10.637 -0.3840 -1.3599 0.5197 43285TIP3 H2 755 3.566 6.007 10.503 -0.0819 -0.8778 0.8110 43286TIP3 OH2 756 7.002 4.589 0.483 0.0296 0.0242 0.2351 43286TIP3 H1 757 7.061 4.616 0.413 -1.4701 -0.5118 -1.3053 43286TIP3 H2 758 7.007 4.494 0.484 -2.1300 -0.1714 -1.2222 43287TIP3 OH2 759 3.654 10.452 6.255 1.0161 0.2823 -0.2322 43287TIP3 H1 760 3.697 10.448 6.341 1.1470 0.9028 -0.2628 43287TIP3 H2 761 3.706 10.516 6.206 1.2906 -0.5049 -0.9744 43288TIP3 OH2 762 7.882 1.627 0.378 -0.5025 0.1800 0.2057 43288TIP3 H1 763 7.843 1.566 0.316 1.2201 -0.2962 -0.4635 43288TIP3 H2 764 7.976 1.612 0.372 -0.1978 0.9360 2.1012 43289TIP3 OH2 765 2.357 9.425 5.586 -0.4310 0.2836 0.4227 43289TIP3 H1 766 2.425 9.359 5.571 0.3782 0.7921 1.7585 43289TIP3 H2 767 2.330 9.451 5.497 0.6668 -0.3709 -0.1254 43290TIP3 OH2 768 12.046 2.023 15.169 0.0038 0.1882 -0.7796 43290TIP3 H1 769 0.003 2.074 15.157 0.0912 0.2008 -0.1618 43290TIP3 H2 770 12.067 1.960 15.237 -1.0535 1.4139 0.7578 43291TIP3 OH2 771 10.179 2.916 0.129 0.0088 -0.0498 0.1905 43291TIP3 H1 772 10.088 2.888 0.121 -0.4076 1.4111 -0.5107 43291TIP3 H2 773 10.184 2.959 0.215 -0.1589 0.5512 -0.0997 43292TIP3 OH2 774 11.579 10.848 1.099 0.3213 -0.1319 0.2336 43292TIP3 H1 775 11.641 10.819 1.166 1.4739 -0.6545 -0.9947 43292TIP3 H2 776 11.503 10.879 1.148 0.7510 -1.3260 1.7336 43293TIP3 OH2 777 9.672 7.679 11.991 -0.5623 -0.1194 -0.0058 43293TIP3 H1 778 9.702 7.612 11.931 0.5241 1.0900 -0.8788 43293TIP3 H2 779 9.625 7.742 11.935 1.4679 1.6236 0.1422 43294TIP3 OH2 780 7.969 4.949 0.493 0.0749 -0.3265 0.0152 43294TIP3 H1 781 7.924 4.929 0.575 -1.2697 1.6902 -0.1480 43294TIP3 H2 782 7.943 5.039 0.473 2.1393 0.0069 -1.4949 43295TIP3 OH2 783 0.633 7.006 1.425 0.3248 0.5695 0.7586 43295TIP3 H1 784 0.600 7.085 1.382 -0.3860 -0.5498 -0.8278 43295TIP3 H2 785 0.727 7.005 1.405 -0.2431 -0.8127 -2.3946 43296TIP3 OH2 786 1.067 3.152 6.331 -0.3234 0.4367 -0.5962 43296TIP3 H1 787 1.041 3.242 6.314 0.3439 1.0683 1.4412 43296TIP3 H2 788 0.986 3.102 6.327 -1.0082 1.4498 0.1090 43297TIP3 OH2 789 4.895 3.079 5.002 -0.0122 -0.8072 -0.0129 43297TIP3 H1 790 4.843 3.090 5.082 0.5144 0.4095 0.1900 43297TIP3 H2 791 4.920 2.987 5.002 -1.3655 -1.2073 0.3668 43298TIP3 OH2 792 6.024 9.172 13.665 -0.0399 0.2618 0.5928 43298TIP3 H1 793 6.013 9.262 13.634 -1.6897 -0.1137 -0.0084 43298TIP3 H2 794 5.938 9.132 13.655 0.7038 -1.4580 0.6524 43299TIP3 OH2 795 6.393 8.856 14.387 0.0201 -0.3558 -0.0121 43299TIP3 H1 796 6.404 8.939 14.340 -1.6882 -0.7164 -1.0980 43299TIP3 H2 797 6.313 8.868 14.438 -1.1535 -1.8473 -1.4034 43300TIP3 OH2 798 6.867 2.082 2.794 0.4166 -0.5965 -0.5284 43300TIP3 H1 799 6.886 1.998 2.753 -0.7035 -0.8244 -0.5956 43300TIP3 H2 800 6.780 2.106 2.762 1.3440 1.3927 -1.8489 43301TIP3 OH2 801 7.946 11.174 3.877 -0.3289 0.3272 0.3135 43301TIP3 H1 802 8.035 11.157 3.846 -0.2132 0.6942 0.4372 43301TIP3 H2 803 7.923 11.259 3.840 0.0266 1.0501 1.6663 43302TIP3 OH2 804 11.544 10.025 11.628 0.7199 0.0803 0.0687 43302TIP3 H1 805 11.633 9.992 11.631 0.3842 -0.7783 0.9665 43302TIP3 H2 806 11.489 9.949 11.647 -0.1542 0.7770 0.4256 43303TIP3 OH2 807 8.200 5.800 3.906 -0.1845 -0.0947 -0.1712 43303TIP3 H1 808 8.264 5.755 3.851 1.5404 -0.0802 1.7058 43303TIP3 H2 809 8.206 5.892 3.879 2.0262 0.2475 1.1440 43304TIP3 OH2 810 2.901 2.806 1.311 -0.1596 -0.5241 0.0380 43304TIP3 H1 811 2.908 2.758 1.393 4.1431 0.7592 0.6757 43304TIP3 H2 812 2.968 2.766 1.255 0.0837 1.4726 -1.1800 43305TIP3 OH2 813 6.350 2.398 12.179 -0.0800 -0.2689 -0.0272 43305TIP3 H1 814 6.359 2.462 12.108 1.5366 -1.6648 -1.1691 43305TIP3 H2 815 6.310 2.322 12.138 -2.9538 0.2525 1.5434 43306TIP3 OH2 816 0.436 5.672 10.949 0.6125 0.3578 -0.4462 43306TIP3 H1 817 0.342 5.670 10.933 0.6914 0.8604 -1.0185 43306TIP3 H2 818 0.469 5.594 10.904 0.5924 0.7542 -1.1763 43307TIP3 OH2 819 8.342 9.689 3.899 0.0289 -0.9792 0.2384 43307TIP3 H1 820 8.297 9.692 3.983 -0.8570 -0.6175 -0.2357 43307TIP3 H2 821 8.409 9.756 3.904 -1.5020 0.6485 -0.1495 43308TIP3 OH2 822 1.101 6.891 3.758 0.1732 0.0221 -0.2896 43308TIP3 H1 823 1.075 6.838 3.833 -0.1368 -0.1746 -0.5302 43308TIP3 H2 824 1.195 6.905 3.769 0.4103 -1.2065 -0.6099 43309TIP3 OH2 825 9.692 5.097 4.323 0.4859 -0.0014 -0.4456 43309TIP3 H1 826 9.695 5.109 4.228 0.6670 -1.3711 -0.6250 43309TIP3 H2 827 9.715 5.005 4.337 -1.5028 -0.3777 0.7826 43310TIP3 OH2 828 1.148 6.281 14.723 -0.4312 0.2916 -0.4936 43310TIP3 H1 829 1.234 6.321 14.711 -0.4674 1.1928 1.7505 43310TIP3 H2 830 1.093 6.322 14.656 0.7615 -0.0250 -1.7180 43311TIP3 OH2 831 2.579 8.530 3.957 0.1020 -0.8083 0.0114 43311TIP3 H1 832 2.576 8.625 3.950 0.8460 -0.6902 1.0340 43311TIP3 H2 833 2.494 8.501 3.922 -0.8331 0.3408 1.2016 43312TIP3 OH2 834 7.724 11.820 2.271 -0.1183 -0.7378 0.3020 43312TIP3 H1 835 7.720 11.749 2.335 0.2858 0.9029 2.2352 43312TIP3 H2 836 7.805 11.867 2.292 -1.5684 1.7295 0.7134 43313TIP3 OH2 837 8.632 9.752 0.660 -0.0084 0.4548 0.5395 43313TIP3 H1 838 8.647 9.824 0.721 1.5070 0.0212 0.7369 43313TIP3 H2 839 8.621 9.675 0.716 0.9339 0.1293 0.2975 43314TIP3 OH2 840 2.476 8.726 9.707 -0.4381 0.7277 0.2136 43314TIP3 H1 841 2.460 8.647 9.656 -1.0531 0.5885 0.6043 43314TIP3 H2 842 2.570 8.723 9.728 -0.5630 -0.2011 0.7001 43315TIP3 OH2 843 9.956 1.698 12.548 -0.3991 -0.5714 0.6212 43315TIP3 H1 844 9.940 1.670 12.458 1.0731 0.8040 -0.1253 43315TIP3 H2 845 9.885 1.658 12.599 -2.7649 0.5886 -1.5120 43316TIP3 OH2 846 10.314 0.900 3.222 0.1443 0.1569 0.5928 43316TIP3 H1 847 10.349 0.828 3.275 0.2615 -2.2325 -2.4464 43316TIP3 H2 848 10.224 0.875 3.204 0.3851 0.3883 -1.0699 43317TIP3 OH2 849 6.067 6.628 2.727 -0.1227 0.0450 -0.4638 43317TIP3 H1 850 5.981 6.671 2.728 0.4003 1.1484 1.1666 43317TIP3 H2 851 6.111 6.662 2.805 0.3179 -3.5300 1.0148 43318TIP3 OH2 852 7.034 3.421 3.836 0.1271 -0.2297 0.0338 43318TIP3 H1 853 7.003 3.411 3.746 1.5418 0.0019 -0.5014 43318TIP3 H2 854 6.988 3.352 3.884 -2.0724 0.7834 -0.4461 43319TIP3 OH2 855 0.071 1.743 5.675 -0.0735 0.1848 0.7412 43319TIP3 H1 856 0.078 1.648 5.668 0.4585 0.2462 0.3886 43319TIP3 H2 857 0.019 1.758 5.754 1.6569 -0.3593 2.0456 43320TIP3 OH2 858 2.423 11.869 11.744 0.3788 0.1877 0.3686 43320TIP3 H1 859 2.337 11.833 11.767 -0.2139 1.3026 -0.0082 43320TIP3 H2 860 2.471 11.795 11.707 -0.7614 -0.2591 -0.2885 43321TIP3 OH2 861 1.941 9.380 14.210 -0.7099 -0.6125 0.0751 43321TIP3 H1 862 1.930 9.453 14.271 0.0806 -0.6347 0.2652 43321TIP3 H2 863 1.977 9.420 14.131 0.4401 -0.8799 0.4441 43322TIP3 OH2 864 7.980 4.614 4.688 0.1051 0.9300 0.4703 43322TIP3 H1 865 8.040 4.629 4.614 0.1569 -2.0089 -0.2105 43322TIP3 H2 866 8.032 4.633 4.765 1.2338 0.6142 -0.1855 43323TIP3 OH2 867 0.333 11.197 9.889 0.5019 -0.4822 -0.8568 43323TIP3 H1 868 0.360 11.289 9.893 -0.5708 -0.2006 1.4909 43323TIP3 H2 869 0.384 11.160 9.817 1.8369 1.6640 -1.0915 43324TIP3 OH2 870 7.716 3.013 13.151 -0.1972 -0.2914 0.4845 43324TIP3 H1 871 7.688 3.097 13.113 0.1055 -0.1766 0.5145 43324TIP3 H2 872 7.806 3.002 13.120 -0.5763 -1.1074 -0.3745 43325TIP3 OH2 873 3.933 3.378 1.574 -0.1319 0.0388 -0.3079 43325TIP3 H1 874 3.857 3.423 1.610 1.0278 -0.0822 2.5321 43325TIP3 H2 875 4.004 3.442 1.579 0.1797 -0.0595 -2.3229 43326TIP3 OH2 876 9.920 11.570 13.186 -0.7470 -0.4943 0.6972 43326TIP3 H1 877 9.900 11.648 13.238 0.7029 0.4038 -0.0285 43326TIP3 H2 878 9.842 11.555 13.134 -0.7147 1.0542 0.1625 43327TIP3 OH2 879 5.657 0.077 4.434 0.0167 -0.2133 0.5410 43327TIP3 H1 880 5.659 0.055 4.340 0.0247 0.3266 0.4159 43327TIP3 H2 881 5.576 0.126 4.445 -0.5033 -1.1408 1.0188 43328TIP3 OH2 882 4.377 8.255 14.103 0.2866 0.4000 0.3797 43328TIP3 H1 883 4.444 8.302 14.054 0.6612 -0.4463 0.0744 43328TIP3 H2 884 4.416 8.242 14.190 0.1171 0.7992 0.5159 43329TIP3 OH2 885 2.224 1.084 5.716 0.4258 0.8871 0.7451 43329TIP3 H1 886 2.185 1.117 5.797 0.1931 1.4935 0.3912 43329TIP3 H2 887 2.314 1.062 5.740 -0.1944 -0.8172 1.6457 43330TIP3 OH2 888 12.006 3.468 1.928 -0.4442 -0.2114 -0.3505 43330TIP3 H1 889 12.033 3.494 1.840 1.8667 -3.5322 -0.7939 43330TIP3 H2 890 11.937 3.403 1.914 -1.1706 0.3728 0.3878 43331TIP3 OH2 891 11.246 5.453 14.293 0.1994 0.1335 -0.0838 43331TIP3 H1 892 11.171 5.427 14.346 0.4807 -0.9915 -0.2239 43331TIP3 H2 893 11.269 5.375 14.243 0.3465 0.9780 -1.3910 43332TIP3 OH2 894 7.485 9.333 1.161 1.0319 -0.5607 0.5105 43332TIP3 H1 895 7.565 9.335 1.108 0.0327 2.1205 -1.0658 43332TIP3 H2 896 7.453 9.423 1.160 -3.2788 -1.8767 -0.8690 43333TIP3 OH2 897 2.780 0.712 0.848 -0.4977 0.0137 -0.7007 43333TIP3 H1 898 2.873 0.692 0.846 -0.3870 0.5777 -1.3113 43333TIP3 H2 899 2.764 0.766 0.771 -1.5357 -0.9350 -1.1891 43334TIP3 OH2 900 1.470 4.038 1.439 0.2986 -0.6228 -0.2186 43334TIP3 H1 901 1.488 4.081 1.523 1.4392 -1.8640 0.2168 43334TIP3 H2 902 1.377 4.051 1.425 0.4334 1.1591 0.3371 43335TIP3 OH2 903 2.962 5.463 11.920 0.1769 0.1242 -0.4152 43335TIP3 H1 904 2.966 5.559 11.923 -1.1715 0.1678 0.8993 43335TIP3 H2 905 2.930 5.444 11.831 3.2897 0.6984 -1.7943 43336TIP3 OH2 906 10.707 1.222 9.725 0.2022 0.2806 -0.2219 43336TIP3 H1 907 10.723 1.262 9.640 0.1637 -0.1856 -0.4463 43336TIP3 H2 908 10.734 1.131 9.715 2.5156 0.7660 0.9720 43337TIP3 OH2 909 4.296 10.992 3.696 0.1367 -0.6406 -0.9117 43337TIP3 H1 910 4.233 11.033 3.637 -0.1645 -0.7998 -0.7016 43337TIP3 H2 911 4.298 11.049 3.773 0.8263 -0.2164 -1.2374 43338TIP3 OH2 912 9.450 11.473 9.904 -0.2579 -0.1675 -0.3937 43338TIP3 H1 913 9.541 11.450 9.922 -0.8128 -1.7450 0.5194 43338TIP3 H2 914 9.399 11.417 9.961 -1.8459 0.2487 -1.3527 43339TIP3 OH2 915 11.853 8.846 14.245 -0.6611 0.2211 0.7221 43339TIP3 H1 916 11.898 8.765 14.223 1.4530 1.3418 0.6404 43339TIP3 H2 917 11.916 8.915 14.222 -2.1598 1.8589 1.3133 43340TIP3 OH2 918 11.412 2.949 1.606 -0.3885 0.3689 1.0314 43340TIP3 H1 919 11.455 3.029 1.636 0.6336 -0.6049 2.2671 43340TIP3 H2 920 11.329 2.947 1.654 0.0468 0.1822 1.7931 43341TIP3 OH2 921 9.600 7.355 11.555 0.4626 -0.4451 -0.2387 43341TIP3 H1 922 9.585 7.388 11.644 0.0962 -1.7478 0.2053 43341TIP3 H2 923 9.532 7.288 11.543 -0.6387 0.9182 -2.1711 43342TIP3 OH2 924 9.745 10.991 14.366 -0.7979 0.4509 -0.3862 43342TIP3 H1 925 9.661 10.951 14.340 -0.9049 -0.0117 0.6378 43342TIP3 H2 926 9.752 11.068 14.310 -2.6565 1.3517 0.5403 43343TIP3 OH2 927 4.102 9.145 11.026 0.1116 -0.3292 0.2095 43343TIP3 H1 928 4.125 9.066 11.075 0.1581 0.1878 1.0623 43343TIP3 H2 929 4.008 9.135 11.008 -0.1229 -0.1252 1.2263 43344TIP3 OH2 930 9.222 1.156 0.039 0.2750 -0.0751 -0.0976 43344TIP3 H1 931 9.157 1.136 15.433 0.3379 -0.4510 -0.0478 43344TIP3 H2 932 9.304 1.122 0.003 0.9320 2.4361 -1.2353 43345TIP3 OH2 933 5.261 1.537 9.464 -0.6033 -0.4094 0.1478 43345TIP3 H1 934 5.214 1.617 9.440 -1.9742 -0.8429 1.2224 43345TIP3 H2 935 5.210 1.466 9.425 -0.8022 -0.8904 1.2497 43346TIP3 OH2 936 4.802 3.645 10.921 -0.0381 -0.1074 -0.4282 43346TIP3 H1 937 4.713 3.638 10.957 0.0445 2.1457 0.3633 43346TIP3 H2 938 4.858 3.656 10.998 0.5187 1.6376 -1.0372 43347TIP3 OH2 939 7.635 2.623 8.728 0.3648 0.5941 0.0679 43347TIP3 H1 940 7.711 2.671 8.762 -0.4260 2.5923 -0.8332 43347TIP3 H2 941 7.570 2.629 8.798 0.2985 0.7375 -0.0067 43348TIP3 OH2 942 10.471 8.986 0.128 0.7999 -0.3682 -0.3156 43348TIP3 H1 943 10.509 9.054 0.183 1.8202 -1.2208 0.0678 43348TIP3 H2 944 10.419 8.932 0.188 2.2145 -1.5196 -0.0772 43349TIP3 OH2 945 6.019 9.894 11.939 0.6095 0.5854 -0.5080 43349TIP3 H1 946 6.042 9.922 12.028 -1.1319 0.2653 0.0881 43349TIP3 H2 947 5.956 9.822 11.953 0.6017 0.2771 -2.0024 43350TIP3 OH2 948 9.198 1.681 14.761 -0.1979 0.6031 -0.4592 43350TIP3 H1 949 9.205 1.599 14.713 0.9897 0.6924 -0.4473 43350TIP3 H2 950 9.142 1.661 14.836 1.9278 -0.8259 0.8456 43351TIP3 OH2 951 6.777 4.770 0.998 0.2088 -0.9772 -0.3948 43351TIP3 H1 952 6.839 4.700 0.978 0.4800 -1.1769 0.9980 43351TIP3 H2 953 6.767 4.765 1.093 0.0020 0.6865 -0.3108 43352TIP3 OH2 954 12.121 1.112 14.464 0.5939 -0.2055 -0.0953 43352TIP3 H1 955 12.094 1.030 14.505 0.1304 0.3357 0.7010 43352TIP3 H2 956 12.109 1.178 14.532 -1.4377 0.9386 -1.4827 43353TIP3 OH2 957 9.899 1.896 2.291 -0.2210 -0.6041 0.6007 43353TIP3 H1 958 9.889 1.981 2.247 2.1478 0.6227 2.2277 43353TIP3 H2 959 9.959 1.847 2.234 -0.7040 -0.7600 0.2228 43354TIP3 OH2 960 10.216 3.014 9.734 0.1855 0.2191 0.3593 43354TIP3 H1 961 10.126 3.036 9.757 0.6633 2.2334 0.5692 43354TIP3 H2 962 10.262 3.008 9.818 0.6604 1.4547 0.2268 43355TIP3 OH2 963 8.416 10.787 10.892 -0.4495 -0.3117 -0.2601 43355TIP3 H1 964 8.502 10.816 10.859 -0.4984 -0.0880 -0.1973 43355TIP3 H2 965 8.371 10.869 10.915 -1.2107 -0.3331 -1.5693 43356TIP3 OH2 966 8.675 1.944 13.240 -0.0198 -0.1786 0.5047 43356TIP3 H1 967 8.584 1.918 13.248 -0.0165 -0.4642 -0.3567 43356TIP3 H2 968 8.679 2.030 13.283 -0.4503 -0.6501 1.5324 43357TIP3 OH2 969 0.597 3.212 5.509 -0.6138 -0.4333 0.1567 43357TIP3 H1 970 0.609 3.236 5.601 1.3598 0.6213 -0.3100 43357TIP3 H2 971 0.516 3.256 5.483 -1.8249 -1.6711 1.6428 43358TIP3 OH2 972 3.329 10.757 11.529 0.4958 0.1483 -0.1020 43358TIP3 H1 973 3.307 10.691 11.594 0.5510 0.5213 0.2997 43358TIP3 H2 974 3.408 10.723 11.487 -0.7245 -1.1206 -1.4561 43359TIP3 OH2 975 6.664 11.776 4.172 -0.1233 0.3977 0.0035 43359TIP3 H1 976 6.592 11.831 4.202 0.4813 1.4886 -0.4906 43359TIP3 H2 977 6.622 11.706 4.123 -0.8717 0.8816 -0.0548 43360TIP3 OH2 978 5.228 8.455 9.567 0.2893 -0.4103 -0.2253 43360TIP3 H1 979 5.234 8.497 9.481 -2.3185 -1.6478 -1.1248 43360TIP3 H2 980 5.154 8.499 9.609 -0.0057 -1.4567 0.3743 43361TIP3 OH2 981 7.176 2.842 2.784 -0.4736 0.2159 -0.3666 43361TIP3 H1 982 7.093 2.845 2.737 0.8235 -0.7311 -2.9422 43361TIP3 H2 983 7.229 2.778 2.735 2.1935 1.6588 0.4225 43362TIP3 OH2 984 10.362 11.727 12.039 0.1417 -0.3803 -0.5783 43362TIP3 H1 985 10.292 11.672 12.074 -0.4593 1.1652 0.7555 43362TIP3 H2 986 10.419 11.746 12.114 0.5829 0.4410 -1.0970 43363TIP3 OH2 987 2.862 4.503 13.968 0.0758 0.1084 -0.1429 43363TIP3 H1 988 2.902 4.508 14.055 -2.1223 0.5862 0.9036 43363TIP3 H2 989 2.864 4.594 13.937 1.6719 -0.1971 -1.0248 43364TIP3 OH2 990 2.916 1.585 1.516 0.2388 0.2588 -0.6521 43364TIP3 H1 991 2.941 1.515 1.577 0.2581 1.4670 0.7793 43364TIP3 H2 992 2.971 1.659 1.541 -1.5386 1.5677 -0.4526 43365TIP3 OH2 993 4.674 0.826 0.836 -0.0247 -0.0827 0.6140 43365TIP3 H1 994 4.659 0.811 0.743 -0.0139 -0.2767 0.6432 43365TIP3 H2 995 4.656 0.919 0.849 -0.3445 -0.1254 0.4805 43366TIP3 OH2 996 7.650 11.720 1.843 0.1542 -0.4197 0.0300 43366TIP3 H1 997 7.691 11.806 1.848 -1.6857 0.4731 0.3937 43366TIP3 H2 998 7.672 11.678 1.927 -1.2547 0.8112 1.0605 43367TIP3 OH2 999 6.402 2.343 10.898 0.1938 0.0385 -0.1690 43367TIP3 H1 1000 6.458 2.362 10.823 0.8641 0.5790 0.4550 43367TIP3 H2 1001 6.455 2.286 10.954 -0.4587 -0.7133 -0.2910 43368TIP3 OH2 1002 6.806 0.978 14.589 0.2422 -0.1070 -0.7927 43368TIP3 H1 1003 6.805 0.915 14.517 -0.4490 -1.7545 0.5710 43368TIP3 H2 1004 6.714 0.996 14.607 0.4226 0.8150 -0.7283 43369TIP3 OH2 1005 0.569 0.094 11.049 -0.0357 0.2770 0.4224 43369TIP3 H1 1006 0.513 0.172 11.054 -1.1360 -0.4432 -0.0913 43369TIP3 H2 1007 0.651 0.120 11.091 -0.5869 1.5219 0.7798 43370TIP3 OH2 1008 1.771 8.924 12.796 -0.1655 -0.1660 0.3408 43370TIP3 H1 1009 1.812 8.912 12.710 1.4647 3.3922 0.4271 43370TIP3 H2 1010 1.824 8.872 12.856 0.3739 -0.5290 -0.4359 43371TIP3 OH2 1011 4.273 11.162 13.391 0.0354 0.4156 -0.1161 43371TIP3 H1 1012 4.334 11.210 13.446 0.5394 -0.3659 0.0245 43371TIP3 H2 1013 4.290 11.070 13.411 -2.4611 0.1839 1.3211 43372TIP3 OH2 1014 10.067 7.007 11.881 -0.1410 0.3030 0.0059 43372TIP3 H1 1015 10.098 6.984 11.969 -1.4273 0.8996 0.6463 43372TIP3 H2 1016 10.042 6.923 11.843 -0.9567 0.1800 0.7773 43373TIP3 OH2 1017 1.409 12.025 4.841 0.3168 0.1613 -0.1188 43373TIP3 H1 1018 1.471 11.953 4.846 -0.1071 -0.3519 -1.6974 43373TIP3 H2 1019 1.351 12.012 4.916 1.6036 0.2123 0.9342 43374TIP3 OH2 1020 1.205 10.797 13.462 0.4610 -0.0680 0.9622 43374TIP3 H1 1021 1.224 10.882 13.502 -2.3072 0.6770 0.9401 43374TIP3 H2 1022 1.180 10.818 13.372 2.1015 -1.2269 0.1873 43375TIP3 OH2 1023 4.675 3.728 13.296 -0.0426 0.1126 0.6318 43375TIP3 H1 1024 4.735 3.654 13.281 0.4266 0.6671 -0.2979 43375TIP3 H2 1025 4.727 3.805 13.275 -0.4142 0.7498 1.9774 43376TIP3 OH2 1026 7.809 2.369 8.920 0.3199 0.3825 0.0700 43376TIP3 H1 1027 7.770 2.316 8.852 -1.1763 -0.8780 1.8050 43376TIP3 H2 1028 7.773 2.457 8.907 -1.2846 -0.2263 0.2121 43377TIP3 OH2 1029 8.578 9.525 0.814 0.0274 0.0260 0.1595 43377TIP3 H1 1030 8.643 9.511 0.882 0.9916 2.8449 -0.0779 43377TIP3 H2 1031 8.497 9.544 0.861 0.1709 -0.1687 0.4851 43378TIP3 OH2 1032 7.317 7.925 9.273 0.5058 -0.2282 0.0159 43378TIP3 H1 1033 7.248 7.982 9.308 -0.0951 -0.7378 -0.3170 43378TIP3 H2 1034 7.393 7.942 9.330 0.4354 1.1055 -0.2441 43379TIP3 OH2 1035 8.409 11.941 11.679 -0.5259 0.0472 0.3568 43379TIP3 H1 1036 8.391 12.024 11.634 0.8802 0.4006 0.3908 43379TIP3 H2 1037 8.326 11.893 11.675 -1.5966 1.7364 0.9544 43380TIP3 OH2 1038 2.761 1.891 0.948 -0.0932 -1.1577 0.6261 43380TIP3 H1 1039 2.793 1.976 0.977 0.4250 -0.9624 -0.4765 43380TIP3 H2 1040 2.717 1.854 1.025 -1.5102 0.6668 0.7288 43381TIP3 OH2 1041 10.504 11.588 14.034 -0.2381 -0.0160 -0.0756 43381TIP3 H1 1042 10.464 11.663 14.078 -0.9316 -1.2973 1.5446 43381TIP3 H2 1043 10.434 11.552 13.980 -0.6568 -0.9063 1.0191 43382TIP3 OH2 1044 1.955 8.730 1.118 -0.1393 0.1100 -0.4744 43382TIP3 H1 1045 1.938 8.721 1.024 -2.1277 0.3215 -0.1851 43382TIP3 H2 1046 1.936 8.823 1.136 -4.1986 -0.7599 0.8139 43383TIP3 OH2 1047 1.615 3.254 13.207 0.2268 0.0136 0.8667 43383TIP3 H1 1048 1.687 3.316 13.195 0.4001 -0.4311 -0.6141 43383TIP3 H2 1049 1.645 3.195 13.276 3.2857 -2.8366 -2.5417 43384TIP3 OH2 1050 8.426 1.318 14.327 -0.1471 0.2632 0.3886 43384TIP3 H1 1051 8.517 1.341 14.306 -0.3854 0.4732 -0.4125 43384TIP3 H2 1052 8.416 1.344 14.419 -0.0341 2.2441 -0.1233 43385TIP3 OH2 1053 4.023 9.283 2.636 0.8089 -0.6330 -1.0056 43385TIP3 H1 1054 4.063 9.346 2.576 0.4160 -0.3508 -0.9726 43385TIP3 H2 1055 4.067 9.200 2.616 0.5425 -0.5884 -1.8249 43386TIP3 OH2 1056 7.334 1.553 15.378 0.6339 0.0185 -0.0786 43386TIP3 H1 1057 7.269 1.508 15.323 0.7047 -0.2093 0.0199 43386TIP3 H2 1058 7.415 1.503 15.364 0.3959 -0.7512 1.1027 43387TIP3 OH2 1059 11.327 3.224 9.593 -0.7274 0.6708 0.4608 43387TIP3 H1 1060 11.309 3.306 9.548 -2.5815 -0.1044 -0.3406 43387TIP3 H2 1061 11.405 3.189 9.551 -0.3396 1.6649 0.3317 43388TIP3 OH2 1062 3.982 4.039 11.335 -0.0601 0.3394 -0.0696 43388TIP3 H1 1063 4.014 4.073 11.419 1.9267 1.8900 -1.3693 43388TIP3 H2 1064 3.892 4.070 11.329 0.0195 0.8651 1.1407 43389TIP3 OH2 1065 6.586 10.056 2.228 -0.3706 -0.5165 -0.1695 43389TIP3 H1 1066 6.609 10.035 2.138 -1.4382 -3.5807 0.1439 43389TIP3 H2 1067 6.558 10.148 2.226 2.3657 0.3819 -2.3292 43390TIP3 OH2 1068 3.042 3.485 14.946 -0.2899 -0.9719 0.2714 43390TIP3 H1 1069 3.034 3.486 14.850 1.9086 -2.5745 -0.0045 43390TIP3 H2 1070 3.033 3.577 14.971 -1.2260 -0.5492 -1.4264 43391TIP3 OH2 1071 0.183 11.778 11.178 0.9869 0.4771 0.4226 43391TIP3 H1 1072 0.239 11.738 11.112 -0.2507 -0.5129 -0.0643 43391TIP3 H2 1073 0.222 11.753 11.262 1.7669 0.5577 0.0896 43392TIP3 OH2 1074 2.598 8.395 13.355 0.2530 0.1394 -0.5172 43392TIP3 H1 1075 2.554 8.384 13.439 -0.0452 -0.5494 -0.7562 43392TIP3 H2 1076 2.635 8.483 13.359 1.4560 -0.3867 0.9026 43393TIP3 OH2 1077 9.284 11.462 4.134 0.4145 0.7754 -0.2223 43393TIP3 H1 1078 9.340 11.419 4.069 0.8562 0.8650 0.0929 43393TIP3 H2 1079 9.339 11.532 4.169 0.5814 0.0356 1.0444 43394TIP3 OH2 1080 6.167 11.433 9.958 0.3590 0.7861 -0.0772 43394TIP3 H1 1081 6.230 11.471 10.019 0.3428 1.1996 -0.3130 43394TIP3 H2 1082 6.221 11.396 9.888 0.3160 2.0903 -0.8257 43395TIP3 OH2 1083 0.669 4.565 3.244 -0.1812 0.4130 -0.5783 43395TIP3 H1 1084 0.757 4.601 3.247 -0.8149 2.0491 -0.5407 43395TIP3 H2 1085 0.644 4.555 3.336 -0.1345 0.2097 -0.5876 43396TIP3 OH2 1086 4.365 4.514 2.864 -0.3207 -0.3689 0.2893 43396TIP3 H1 1087 4.306 4.583 2.834 -2.1078 -1.9351 0.0858 43396TIP3 H2 1088 4.311 4.459 2.920 0.9594 -1.8448 0.1139 43397TIP3 OH2 1089 10.640 11.751 13.616 -0.4492 0.2672 0.3102 43397TIP3 H1 1090 10.689 11.677 13.579 0.3987 1.1808 -0.4333 43397TIP3 H2 1091 10.663 11.752 13.708 0.0643 0.0161 0.1846 43398TIP3 OH2 1092 0.269 4.881 6.663 0.1245 0.6982 0.1060 43398TIP3 H1 1093 0.174 4.878 6.651 0.2125 0.3931 -0.6268 43398TIP3 H2 1094 0.288 4.808 6.723 -0.2677 1.8277 1.6600 43399TIP3 OH2 1095 8.518 0.058 2.777 0.1995 0.2059 -0.2894 43399TIP3 H1 1096 8.555 0.093 2.858 -0.9675 -3.0344 1.8315 43399TIP3 H2 1097 8.581 12.115 2.750 -0.3812 -0.0944 -0.9272 43400TIP3 OH2 1098 8.355 6.521 11.981 0.3325 -0.7556 -0.1290 43400TIP3 H1 1099 8.315 6.434 11.972 -1.1928 -0.1134 0.0146 43400TIP3 H2 1100 8.362 6.554 11.892 -2.3125 0.2824 -0.0690 43401TIP3 OH2 1101 2.681 2.754 4.631 -0.7156 -0.4813 0.2843 43401TIP3 H1 1102 2.736 2.818 4.585 0.7053 -1.9724 -0.1758 43401TIP3 H2 1103 2.594 2.767 4.593 0.4037 -1.8008 -3.1982 43402TIP3 OH2 1104 2.023 0.304 12.105 -0.2519 0.0807 -0.1076 43402TIP3 H1 1105 2.004 0.265 12.190 -1.5436 -1.5733 -1.0856 43402TIP3 H2 1106 1.950 0.364 12.089 0.0234 0.4393 -0.0281 43403TIP3 OH2 1107 6.128 9.702 13.202 -0.7266 -0.0210 0.2785 43403TIP3 H1 1108 6.219 9.672 13.205 -0.6841 0.1617 2.2443 43403TIP3 H2 1109 6.114 9.726 13.110 0.7521 -1.3789 -0.3554 43404TIP3 OH2 1110 5.123 5.070 3.520 0.2094 -0.6412 0.1084 43404TIP3 H1 1111 5.033 5.060 3.488 -0.3830 1.3603 0.9848 43404TIP3 H2 1112 5.114 5.115 3.604 1.9795 -1.6045 0.8754 43405TIP3 OH2 1113 4.836 2.443 11.406 -0.2118 -0.1016 -0.1795 43405TIP3 H1 1114 4.742 2.426 11.398 -0.4004 0.8371 -0.1010 43405TIP3 H2 1115 4.849 2.460 11.499 0.1221 -0.6532 -0.1197 43406TIP3 OH2 1116 9.027 8.761 12.312 -0.8810 -0.2283 -0.1198 43406TIP3 H1 1117 9.018 8.726 12.400 3.0693 1.1140 1.0257 43406TIP3 H2 1118 9.033 8.683 12.256 -0.3728 -1.2172 1.2528 43407TIP3 OH2 1119 3.408 4.216 14.162 1.1182 -0.1689 0.0718 43407TIP3 H1 1120 3.328 4.260 14.135 -0.3007 -1.6787 1.6487 43407TIP3 H2 1121 3.441 4.175 14.082 -0.9124 -1.3725 -0.2157 43408TIP3 OH2 1122 9.134 2.160 12.977 -0.0579 0.1040 -0.0187 43408TIP3 H1 1123 9.187 2.240 12.975 -0.7532 0.6032 0.9596 43408TIP3 H2 1124 9.186 2.098 13.027 0.6367 -0.1835 -1.0680 43409TIP3 OH2 1125 9.452 3.312 4.682 0.0665 0.2147 -0.3937 43409TIP3 H1 1126 9.436 3.245 4.748 -0.7572 0.3165 -0.4805 43409TIP3 H2 1127 9.545 3.334 4.692 -0.0288 0.1970 0.7038 43410TIP3 OH2 1128 8.421 8.144 14.465 -0.3968 -0.4033 -0.4081 43410TIP3 H1 1129 8.456 8.083 14.400 1.9672 0.4586 -0.0363 43410TIP3 H2 1130 8.329 8.118 14.475 0.4564 -3.8509 -0.3063 43411TIP3 OH2 1131 6.016 6.789 3.335 0.3056 0.1309 -0.0495 43411TIP3 H1 1132 6.022 6.744 3.251 -1.4333 2.3053 -1.4446 43411TIP3 H2 1133 6.041 6.880 3.316 0.2169 0.6018 1.8587 43412TIP3 OH2 1134 8.943 6.808 9.712 -0.4559 -0.7382 0.1044 43412TIP3 H1 1135 8.874 6.766 9.661 -0.6027 0.2027 -0.5049 43412TIP3 H2 1136 8.902 6.888 9.746 0.6727 0.5958 -1.4611 43413TIP3 OH2 1137 7.629 1.529 13.386 -0.0761 -0.4930 -0.0621 43413TIP3 H1 1138 7.545 1.573 13.396 0.3984 0.2784 0.6997 43413TIP3 H2 1139 7.607 1.436 13.377 -1.0293 -0.2400 -0.4651 43414TIP3 OH2 1140 2.320 2.305 4.048 -0.4279 1.0426 0.2186 43414TIP3 H1 1141 2.270 2.356 4.111 1.4288 1.7153 1.2288 43414TIP3 H2 1142 2.306 2.214 4.076 -2.3235 1.0548 -0.5168 43415TIP3 OH2 1143 1.364 5.379 12.869 -0.5036 -0.2503 0.8242 43415TIP3 H1 1144 1.338 5.389 12.777 0.4209 -1.4385 0.4094 43415TIP3 H2 1145 1.398 5.465 12.893 0.9308 -0.3863 -0.5275 43416TIP3 OH2 1146 2.145 0.014 15.057 -0.1458 -0.0585 0.3382 43416TIP3 H1 1147 2.219 0.011 14.997 -1.0574 -1.4805 -0.7922 43416TIP3 H2 1148 2.144 0.104 15.090 0.2227 0.8804 -2.0295 43417TIP3 OH2 1149 2.493 5.973 0.542 -0.2031 -0.0992 0.0495 43417TIP3 H1 1150 2.462 6.039 0.604 2.3558 -0.1221 1.4805 43417TIP3 H2 1151 2.533 5.906 0.597 -0.8663 -1.8362 -1.4921 43418TIP3 OH2 1152 11.575 11.245 10.918 -0.1301 0.7311 0.3811 43418TIP3 H1 1153 11.492 11.244 10.871 0.3798 2.1177 -0.6580 43418TIP3 H2 1154 11.607 11.335 10.907 1.2787 0.3587 1.1468 43419TIP3 OH2 1155 11.100 7.983 12.960 0.9643 0.0713 -0.3138 43419TIP3 H1 1156 11.130 8.072 12.979 -0.6820 0.5488 0.2679 43419TIP3 H2 1157 11.123 7.968 12.869 -0.3192 1.7991 -0.9616 43420TIP3 OH2 1158 1.482 8.744 12.547 -0.1162 0.3141 -0.0813 43420TIP3 H1 1159 1.500 8.654 12.522 0.1232 0.4329 -0.3353 43420TIP3 H2 1160 1.539 8.797 12.492 -0.1799 0.6175 0.1370 43421TIP3 OH2 1161 9.951 8.131 5.521 -0.3053 -0.1069 0.7463 43421TIP3 H1 1162 10.047 8.133 5.526 -0.2689 1.0181 -0.0110 43421TIP3 H2 1163 9.927 8.220 5.493 -1.6032 -0.2080 1.4685 43422TIP3 OH2 1164 1.626 5.375 4.825 -0.0408 0.3324 -0.4025 43422TIP3 H1 1165 1.635 5.422 4.742 -0.7364 1.6126 0.2167 43422TIP3 H2 1166 1.557 5.311 4.809 -0.3449 0.7417 -0.7501 43423TIP3 OH2 1167 4.195 6.446 14.148 -0.9243 -0.3692 -0.3966 43423TIP3 H1 1168 4.104 6.473 14.155 -1.0790 -1.1282 1.1129 43423TIP3 H2 1169 4.195 6.374 14.086 -1.1067 0.5758 -1.5128 43424TIP3 OH2 1170 11.983 10.721 10.078 -0.5534 -0.1434 -0.1386 43424TIP3 H1 1171 12.025 10.723 9.992 -0.4297 0.8808 -0.0754 43424TIP3 H2 1172 11.911 10.784 10.070 -0.0629 0.5504 0.7249 43425TIP3 OH2 1173 11.366 5.271 1.879 -0.3940 -0.1314 0.1437 43425TIP3 H1 1174 11.378 5.202 1.944 -0.4721 0.9498 1.3560 43425TIP3 H2 1175 11.453 5.310 1.869 -0.6123 0.4552 0.4819 43426TIP3 OH2 1176 11.905 4.946 2.357 -0.1350 -0.5441 0.6384 43426TIP3 H1 1177 11.855 5.024 2.330 -0.0951 -0.7273 0.0154 43426TIP3 H2 1178 11.953 4.974 2.435 -2.0629 -0.6757 1.9516 43427TIP3 OH2 1179 10.350 7.282 13.894 -0.0018 0.0868 -0.2982 43427TIP3 H1 1180 10.363 7.377 13.893 0.1043 0.1081 1.0296 43427TIP3 H2 1181 10.258 7.270 13.874 0.0588 0.4497 -0.8106 43428TIP3 OH2 1182 7.304 2.562 2.084 -0.1718 -0.0737 -0.3208 43428TIP3 H1 1183 7.342 2.640 2.044 1.1857 -0.6084 -0.1554 43428TIP3 H2 1184 7.227 2.543 2.032 -0.5616 1.4005 -0.3321 43429TIP3 OH2 1185 3.904 10.514 2.852 -0.2493 -0.2409 0.2437 43429TIP3 H1 1186 3.839 10.489 2.917 -0.6704 1.2949 0.4622 43429TIP3 H2 1187 3.885 10.606 2.833 3.0619 0.9191 1.7990 43430TIP3 OH2 1188 4.981 4.072 11.927 -0.1910 0.3828 0.2086 43430TIP3 H1 1189 4.969 3.982 11.899 -2.6524 0.9730 -0.9106 43430TIP3 H2 1190 4.988 4.067 12.022 1.9238 -1.1074 0.0567 43431TIP3 OH2 1191 9.125 0.426 3.733 0.1884 0.4422 0.0199 43431TIP3 H1 1192 9.046 0.467 3.768 1.1784 0.5230 2.3267 43431TIP3 H2 1193 9.093 0.358 3.674 -1.5389 1.9060 -0.8292 43432TIP3 OH2 1194 11.558 5.136 12.648 -0.3787 0.0973 0.0913 43432TIP3 H1 1195 11.614 5.060 12.634 0.1198 0.5881 -0.6986 43432TIP3 H2 1196 11.487 5.105 12.704 0.2318 -0.7482 0.4074 43433TIP3 OH2 1197 8.674 7.954 15.116 0.0183 0.4415 -0.3657 43433TIP3 H1 1198 8.708 7.984 15.032 0.9581 0.1973 -0.0806 43433TIP3 H2 1199 8.724 8.003 15.182 0.0141 -0.1169 0.0651 43434TIP3 OH2 1200 1.192 2.639 1.878 0.2920 -0.0691 -0.7544 43434TIP3 H1 1201 1.217 2.547 1.864 -0.7391 -0.4996 0.0805 43434TIP3 H2 1202 1.127 2.635 1.948 2.8593 1.5899 2.0104 43435TIP3 OH2 1203 11.460 6.396 3.910 0.3802 -0.6293 -0.2268 43435TIP3 H1 1204 11.392 6.412 3.844 1.0236 -0.9444 -0.9712 43435TIP3 H2 1205 11.415 6.345 3.977 -0.0914 -0.9501 -0.7726 43436TIP3 OH2 1206 5.251 3.411 12.503 -0.4870 0.1211 0.4275 43436TIP3 H1 1207 5.307 3.430 12.578 -2.0002 1.0768 1.3649 43436TIP3 H2 1208 5.173 3.464 12.517 -0.4846 1.0225 -2.2507 43437TIP3 OH2 1209 0.925 2.877 3.236 0.3481 0.1278 0.3268 43437TIP3 H1 1210 0.986 2.826 3.289 0.7081 -0.4336 -0.5987 43437TIP3 H2 1211 0.971 2.960 3.220 -0.9524 1.5787 3.3363 43438TIP3 OH2 1212 3.144 11.370 5.822 -0.6243 -0.3158 0.4966 43438TIP3 H1 1213 3.182 11.384 5.735 -2.2019 1.2046 -0.0167 43438TIP3 H2 1214 3.208 11.406 5.883 0.1713 -0.7332 -0.0669 43439TIP3 OH2 1215 3.699 5.342 6.234 0.1154 -0.0532 -0.1106 43439TIP3 H1 1216 3.639 5.271 6.211 -0.8559 0.9875 -0.9031 43439TIP3 H2 1217 3.646 5.401 6.287 0.5212 0.7170 -0.5485 43440TIP3 OH2 1218 1.758 1.190 4.485 -0.3232 -0.1639 -0.4063 43440TIP3 H1 1219 1.744 1.150 4.570 -1.5309 -2.7619 -1.6910 43440TIP3 H2 1220 1.730 1.281 4.496 1.7551 0.2589 2.4741 43441TIP3 OH2 1221 1.865 4.065 14.143 0.6051 0.2978 -0.0655 43441TIP3 H1 1222 1.828 3.986 14.103 -0.8402 0.8275 0.1355 43441TIP3 H2 1223 1.950 4.077 14.101 0.5618 -1.0031 -0.5504 43442TIP3 OH2 1224 5.741 9.963 12.067 -0.3816 0.7562 -0.5660 43442TIP3 H1 1225 5.764 9.870 12.066 -2.1520 0.2808 0.1653 43442TIP3 H2 1226 5.785 9.999 11.989 -0.8253 -0.9815 -1.6700 43443TIP3 OH2 1227 5.725 3.767 11.302 -1.0771 -0.1756 0.3100 43443TIP3 H1 1228 5.668 3.838 11.330 0.6379 0.7391 1.6914 43443TIP3 H2 1229 5.758 3.794 11.216 -0.4967 0.6863 0.7915 43444TIP3 OH2 1230 7.544 10.575 11.233 -0.0538 -0.5982 -0.1557 43444TIP3 H1 1231 7.466 10.630 11.225 -0.5344 -1.3507 -0.7579 43444TIP3 H2 1232 7.565 10.578 11.326 -1.6438 -1.5032 0.2651 43445TIP3 OH2 1233 0.569 9.768 0.197 0.0022 0.0374 0.4046 43445TIP3 H1 1234 0.518 9.776 0.278 -0.8070 0.5156 -0.1279 43445TIP3 H2 1235 0.521 9.822 0.134 0.6728 -0.2481 -0.3654 43446TIP3 OH2 1236 2.282 9.076 4.288 0.4447 -0.0016 0.1706 43446TIP3 H1 1237 2.253 9.094 4.199 0.6526 2.4028 0.5071 43446TIP3 H2 1238 2.202 9.076 4.340 0.4715 0.4584 0.2210 43447TIP3 OH2 1239 6.657 8.660 11.810 -0.0590 0.2599 0.8916 43447TIP3 H1 1240 6.683 8.753 11.811 2.0007 -0.2687 1.3572 43447TIP3 H2 1241 6.648 8.640 11.717 -0.9767 1.0290 0.7985 43448TIP3 OH2 1242 0.573 6.949 14.042 0.4083 -0.5098 0.1492 43448TIP3 H1 1243 0.587 6.861 14.008 0.0074 0.2934 -2.2379 43448TIP3 H2 1244 0.479 6.954 14.059 0.5571 -0.7953 1.1366 43449TIP3 OH2 1245 11.367 0.851 9.658 0.3437 0.1219 -0.4779 43449TIP3 H1 1246 11.288 0.870 9.607 -0.6066 0.5388 1.0691 43449TIP3 H2 1247 11.393 0.935 9.694 0.4483 -0.2854 0.4329 43450TIP3 OH2 1248 4.385 9.927 13.816 -0.0232 -0.5050 0.7630 43450TIP3 H1 1249 4.478 9.939 13.799 -0.0062 -2.0915 -0.5039 43450TIP3 H2 1250 4.347 9.908 13.730 -1.8030 1.5764 1.0138 43451TIP3 OH2 1251 11.520 10.926 2.965 -0.0475 -0.2030 0.2354 43451TIP3 H1 1252 11.496 11.018 2.956 -1.4243 -0.6687 -1.5440 43451TIP3 H2 1253 11.522 10.910 3.059 2.1934 2.0850 0.6924 43452TIP3 OH2 1254 5.006 3.259 1.178 -0.1062 0.1443 0.1644 43452TIP3 H1 1255 4.924 3.289 1.138 -0.8966 -1.6635 0.3192 43452TIP3 H2 1256 5.061 3.234 1.104 -0.4995 -0.5743 0.1069 43453TIP3 OH2 1257 2.947 8.340 4.021 -0.8088 0.0714 -0.1833 43453TIP3 H1 1258 2.861 8.337 3.977 -0.0329 1.7385 -1.9681 43453TIP3 H2 1259 2.990 8.417 3.983 1.1479 -0.2114 1.3333 43454TIP3 OH2 1260 6.197 9.362 12.337 -0.0309 -0.6813 0.2542 43454TIP3 H1 1261 6.128 9.302 12.309 2.1685 -2.4137 -1.9304 43454TIP3 H2 1262 6.182 9.441 12.287 -1.6083 -0.2052 1.4072 43455TIP3 OH2 1263 10.721 11.697 3.202 -0.0768 0.0131 0.2910 43455TIP3 H1 1264 10.722 11.739 3.116 2.2596 -1.5641 -0.5858 43455TIP3 H2 1265 10.803 11.725 3.243 0.2038 -1.4555 0.7929 43456TIP3 OH2 1266 1.190 9.652 14.943 -0.4561 0.3929 0.2920 43456TIP3 H1 1267 1.216 9.560 14.934 -1.3926 0.2350 -1.3274 43456TIP3 H2 1268 1.202 9.672 15.035 -0.5292 -1.4642 0.7410 43457TIP3 OH2 1269 11.094 11.940 9.939 0.3396 -0.3812 -0.0888 43457TIP3 H1 1270 11.024 11.935 10.004 -0.3772 -1.9702 -0.8939 43457TIP3 H2 1271 11.060 12.001 9.873 0.2970 -0.1227 0.1700 43458TIP3 OH2 1272 9.075 9.898 4.170 -0.3346 0.6128 0.1229 43458TIP3 H1 1273 9.022 9.873 4.094 0.3840 -1.0649 0.1270 43458TIP3 H2 1274 9.160 9.857 4.155 -0.1469 0.3045 1.7670 43459TIP3 OH2 1275 3.884 10.845 3.350 0.2704 -0.1431 -0.2293 43459TIP3 H1 1276 3.833 10.926 3.338 0.6423 0.1844 0.3304 43459TIP3 H2 1277 3.942 10.842 3.274 1.0460 0.7253 0.2975 43460TIP3 OH2 1278 1.838 3.942 10.605 -0.6852 -0.4081 0.4070 43460TIP3 H1 1279 1.835 4.017 10.666 1.4439 -0.5963 0.8479 43460TIP3 H2 1280 1.879 3.872 10.657 1.8167 -0.3833 -1.3464 43461TIP3 OH2 1281 10.469 4.930 10.671 -0.2134 -0.3159 0.3419 43461TIP3 H1 1282 10.518 5.004 10.637 0.2805 -0.1539 1.3701 43461TIP3 H2 1283 10.530 4.856 10.667 0.2611 -0.0517 1.9005 43462TIP3 OH2 1284 9.976 0.641 14.811 -0.2899 -0.3531 0.0074 43462TIP3 H1 1285 9.929 0.717 14.776 -0.3976 -0.2309 0.4092 43462TIP3 H2 1286 9.909 0.590 14.856 -0.0188 -0.0767 0.7594 43463TIP3 OH2 1287 5.979 4.505 2.385 -0.8132 -0.2721 0.1160 43463TIP3 H1 1288 6.000 4.492 2.477 0.0498 -0.8580 -0.1521 43463TIP3 H2 1289 6.035 4.442 2.338 -0.8774 0.3539 -0.8343 43464TIP3 OH2 1290 1.584 10.879 4.212 -0.4647 0.3840 0.3963 43464TIP3 H1 1291 1.576 10.892 4.306 0.8387 1.2902 0.4101 43464TIP3 H2 1292 1.607 10.965 4.177 -0.4753 -0.0373 -0.6888 43465TIP3 OH2 1293 10.632 7.261 10.527 0.0733 0.0121 1.0901 43465TIP3 H1 1294 10.612 7.182 10.577 -0.0620 0.7057 2.1591 43465TIP3 H2 1295 10.693 7.231 10.459 -1.7790 -1.4564 -0.0403 43466TIP3 OH2 1296 0.584 10.894 11.026 0.1791 -0.3117 0.4126 43466TIP3 H1 1297 0.556 10.818 10.976 -1.2147 -0.4422 1.3291 43466TIP3 H2 1298 0.512 10.957 11.015 0.3546 0.0643 1.3411 43467TIP3 OH2 1299 1.388 7.175 14.686 -0.7342 0.2548 0.4544 43467TIP3 H1 1300 1.371 7.254 14.635 1.8024 -0.4151 -1.6656 43467TIP3 H2 1301 1.476 7.187 14.720 -0.7407 -1.1822 1.0255 43468TIP3 OH2 1302 12.087 2.489 2.917 0.1997 0.1501 0.0183 43468TIP3 H1 1303 12.041 2.507 2.999 0.0476 0.2129 -0.0822 43468TIP3 H2 1304 12.110 2.396 2.923 -0.0825 0.0798 -0.0058 43469TIP3 OH2 1305 4.090 7.736 3.297 0.4484 -0.1576 -0.3702 43469TIP3 H1 1306 4.127 7.753 3.210 0.4095 -0.9399 -0.5521 43469TIP3 H2 1307 4.045 7.652 3.287 0.4342 -0.2472 0.4041 43470TIP3 OH2 1308 1.672 3.590 6.069 0.5764 -0.1674 -0.6170 43470TIP3 H1 1309 1.694 3.497 6.080 0.6571 -0.0056 0.8075 43470TIP3 H2 1310 1.577 3.590 6.053 0.2888 -0.4305 0.9303 43471TIP3 OH2 1311 11.857 4.913 10.137 -0.4000 1.1250 0.0862 43471TIP3 H1 1312 11.816 4.949 10.216 0.8862 -0.1198 1.3597 43471TIP3 H2 1313 11.950 4.927 10.150 0.1260 -2.0232 0.3631 43472TIP3 OH2 1314 9.496 4.664 3.841 -0.5612 -0.3383 0.0006 43472TIP3 H1 1315 9.527 4.682 3.930 1.9108 -1.2807 -0.5858 43472TIP3 H2 1316 9.496 4.749 3.797 0.8247 -0.2494 0.1577 43473TIP3 OH2 1317 7.650 9.732 10.106 -0.6764 -0.8637 -0.2169 43473TIP3 H1 1318 7.628 9.715 10.014 1.5868 -1.4217 -0.7267 43473TIP3 H2 1319 7.588 9.800 10.133 -0.7369 0.0981 -2.4926 43474TIP3 OH2 1320 5.057 3.716 4.296 -0.3493 0.7087 0.3753 43474TIP3 H1 1321 5.072 3.624 4.319 -0.8012 1.0862 2.3814 43474TIP3 H2 1322 4.969 3.735 4.329 0.2451 2.2031 1.2034 43475TIP3 OH2 1323 9.676 11.800 3.068 -0.1150 0.3632 0.1095 43475TIP3 H1 1324 9.733 11.860 3.021 1.2998 -0.0695 1.1885 43475TIP3 H2 1325 9.683 11.718 3.019 -0.4125 0.5150 -0.1891 43476TIP3 OH2 1326 11.797 11.966 1.059 0.5241 -0.1858 -0.3525 43476TIP3 H1 1327 11.788 11.871 1.048 -1.9943 0.0930 -1.2387 43476TIP3 H2 1328 11.892 11.980 1.068 1.0864 -2.6239 -1.6573 43477TIP3 OH2 1329 3.440 9.747 10.648 -0.0491 -0.0572 -0.4527 43477TIP3 H1 1330 3.396 9.677 10.600 1.0676 -0.8263 -0.3985 43477TIP3 H2 1331 3.402 9.828 10.614 0.0667 -0.6114 -1.9691 43478TIP3 OH2 1332 3.626 1.411 14.068 0.1585 0.1492 0.1148 43478TIP3 H1 1333 3.706 1.442 14.026 0.8031 -0.9674 0.4640 43478TIP3 H2 1334 3.588 1.489 14.108 0.6845 0.8248 -0.6623 43479TIP3 OH2 1335 4.007 0.256 4.004 -0.0751 0.9051 -0.4805 43479TIP3 H1 1336 3.925 0.306 4.006 -1.3771 -1.0791 -1.5025 43479TIP3 H2 1337 3.980 0.165 3.994 2.2621 0.1122 -0.2973 43480TIP3 OH2 1338 3.536 9.834 12.234 -0.7696 -0.1979 0.3512 43480TIP3 H1 1339 3.443 9.839 12.213 -0.8681 -0.1748 0.7810 43480TIP3 H2 1340 3.580 9.829 12.149 -1.3201 -3.6245 0.1305 43481TIP3 OH2 1341 9.533 5.607 1.856 -0.0358 0.6253 -0.4486 43481TIP3 H1 1342 9.499 5.520 1.878 1.3596 -0.1068 -1.0508 43481TIP3 H2 1343 9.504 5.621 1.766 0.9953 0.1023 -0.8802 43482TIP3 OH2 1344 3.428 10.802 1.041 -0.5101 0.1260 -0.6455 43482TIP3 H1 1345 3.421 10.849 1.125 -4.0659 -0.9125 -0.2067 43482TIP3 H2 1346 3.459 10.869 0.980 0.3210 1.4227 1.0840 43483TIP3 OH2 1347 5.252 4.355 4.234 0.5000 -0.0425 0.7601 43483TIP3 H1 1348 5.262 4.444 4.268 2.2610 -0.3000 0.9550 43483TIP3 H2 1349 5.158 4.337 4.242 0.3685 1.1759 2.2517 43484TIP3 OH2 1350 3.260 10.600 12.342 0.1572 -0.2823 -0.0385 43484TIP3 H1 1351 3.219 10.541 12.405 -3.9206 1.8543 -0.3274 43484TIP3 H2 1352 3.292 10.673 12.395 0.1191 -0.2151 -0.1062 43485TIP3 OH2 1353 10.106 8.597 4.164 0.3209 0.1614 0.9827 43485TIP3 H1 1354 10.119 8.507 4.192 0.1477 -0.1671 0.0307 43485TIP3 H2 1355 10.194 8.635 4.164 0.6975 -0.6353 -0.6651 43486TIP3 OH2 1356 3.608 1.364 13.013 -0.3871 -0.6180 0.1306 43486TIP3 H1 1357 3.538 1.415 13.055 -1.5170 -0.9718 -1.2353 43486TIP3 H2 1358 3.689 1.398 13.051 -1.2076 1.0243 0.4906 43487TIP3 OH2 1359 4.202 5.596 11.847 0.1502 0.0020 -0.3474 43487TIP3 H1 1360 4.282 5.544 11.835 -0.3625 -0.4497 -1.9629 43487TIP3 H2 1361 4.185 5.634 11.762 -0.8280 0.9087 0.2331 43488TIP3 OH2 1362 3.690 4.954 14.788 0.5628 -0.1285 0.4782 43488TIP3 H1 1363 3.658 4.973 14.876 -0.2359 -2.8229 0.8602 43488TIP3 H2 1364 3.752 4.882 14.800 1.4207 0.3126 -1.0524 43489TIP3 OH2 1365 3.484 1.173 12.200 -0.6446 0.0574 0.2186 43489TIP3 H1 1366 3.400 1.191 12.157 -0.8866 -2.4910 -0.5159 43489TIP3 H2 1367 3.528 1.111 12.142 -0.1500 -2.0493 2.6761 43490TIP3 OH2 1368 11.464 7.272 4.568 -0.1265 -0.6384 -0.3319 43490TIP3 H1 1369 11.535 7.215 4.539 0.8664 -0.0037 0.7677 43490TIP3 H2 1370 11.385 7.232 4.532 0.8908 -0.4865 -2.9909 43491TIP3 OH2 1371 2.255 12.089 0.794 -0.2554 -0.0265 -0.0489 43491TIP3 H1 1372 2.177 12.069 0.743 0.3306 -0.0123 -0.9875 43491TIP3 H2 1373 2.233 0.046 0.840 0.0532 1.4692 -2.3316 43492TIP3 OH2 1374 9.571 6.124 10.005 0.3654 -0.1801 -0.1734 43492TIP3 H1 1375 9.598 6.069 10.078 -1.3646 -1.9210 -0.7438 43492TIP3 H2 1376 9.559 6.063 9.932 -2.3599 0.7417 -0.6427 43493TIP3 OH2 1377 3.777 11.534 4.632 0.3075 0.0395 0.0661 43493TIP3 H1 1378 3.703 11.476 4.614 1.3805 -1.1918 -0.5320 43493TIP3 H2 1379 3.757 11.614 4.583 -0.6292 -0.2670 -0.0658 43494TIP3 OH2 1380 6.106 6.795 2.948 0.5483 0.6001 -0.4695 43494TIP3 H1 1381 6.046 6.870 2.946 -0.2101 -0.0108 -1.4393 43494TIP3 H2 1382 6.188 6.831 2.981 0.0478 1.7508 -0.4307 43495TIP3 OH2 1383 0.132 4.204 10.985 -0.1716 0.1349 0.0928 43495TIP3 H1 1384 0.087 4.278 10.945 -0.3787 -0.1626 -0.2266 43495TIP3 H2 1385 0.219 4.204 10.944 -0.8396 -1.0046 -1.4123 43496TIP3 OH2 1386 9.597 9.678 1.458 -0.5325 0.0425 0.3576 43496TIP3 H1 1387 9.663 9.644 1.397 -1.5990 -0.5716 -0.4947 43496TIP3 H2 1388 9.562 9.600 1.500 -1.2434 0.2911 0.2362 43497TIP3 OH2 1389 0.466 3.694 9.393 0.2010 0.4337 -0.2882 43497TIP3 H1 1390 0.461 3.599 9.385 0.0075 0.4961 -1.0112 43497TIP3 H2 1391 0.513 3.709 9.475 0.1446 -0.2822 -0.1203 43498TIP3 OH2 1392 8.569 8.687 12.642 0.3546 0.3767 0.1965 43498TIP3 H1 1393 8.533 8.722 12.560 -0.5523 -0.7583 0.0841 43498TIP3 H2 1394 8.524 8.737 12.711 1.3167 1.5225 0.0326 43499TIP3 OH2 1395 4.852 6.203 4.909 -0.0909 -0.0897 -0.4032 43499TIP3 H1 1396 4.941 6.233 4.925 -0.1745 0.0050 -0.1085 43499TIP3 H2 1397 4.854 6.165 4.821 0.4460 -0.8739 -0.0656 43500TIP3 OH2 1398 6.737 10.737 14.774 -0.0177 -0.2044 0.4297 43500TIP3 H1 1399 6.647 10.729 14.805 -0.6269 -1.3463 -1.4352 43500TIP3 H2 1400 6.771 10.813 14.820 -2.7809 1.9120 -0.7123 43501TIP3 OH2 1401 9.478 7.919 15.335 0.0690 0.2420 -0.1153 43501TIP3 H1 1402 9.495 7.988 15.399 0.4695 -0.7289 0.8636 43501TIP3 H2 1403 9.551 7.858 15.346 0.3857 0.2713 -1.8293 43502TIP3 OH2 1404 7.334 0.459 12.868 -0.1885 -0.2233 0.1133 43502TIP3 H1 1405 7.344 0.369 12.899 0.7294 0.1870 1.0665 43502TIP3 H2 1406 7.424 0.491 12.859 -0.5011 0.4753 -0.5845 43503TIP3 OH2 1407 0.425 6.367 2.251 0.0625 0.4735 0.2683 43503TIP3 H1 1408 0.379 6.425 2.190 0.8420 -0.5105 -1.3195 43503TIP3 H2 1409 0.475 6.427 2.307 -0.5238 1.4022 -0.1701 43504TIP3 OH2 1410 2.284 11.117 9.865 -0.0120 0.2455 -0.0871 43504TIP3 H1 1411 2.195 11.117 9.901 0.2332 0.4628 0.5341 43504TIP3 H2 1412 2.273 11.084 9.776 -0.7412 0.4219 -0.0777 43505TIP3 OH2 1413 0.780 2.771 4.100 -0.0930 0.2859 0.1062 43505TIP3 H1 1414 0.743 2.709 4.038 1.1322 1.3407 -1.7613 43505TIP3 H2 1415 0.784 2.853 4.052 1.2987 1.0433 1.4537 43506TIP3 OH2 1416 10.114 2.069 4.770 0.0152 -0.3888 -0.0245 43506TIP3 H1 1417 10.182 2.012 4.737 1.2223 -0.2623 2.0722 43506TIP3 H2 1418 10.157 2.154 4.781 -0.5181 -0.2496 1.1234 43507TIP3 OH2 1419 0.739 3.470 13.058 0.0381 -0.2936 -0.0423 43507TIP3 H1 1420 0.647 3.451 13.044 -0.2664 0.0149 1.3607 43507TIP3 H2 1421 0.756 3.549 13.007 -1.1069 1.0367 1.5150 43508TIP3 OH2 1422 1.054 9.735 1.357 0.0788 -0.5046 0.2175 43508TIP3 H1 1423 1.041 9.807 1.296 0.5002 -0.6390 -0.0358 43508TIP3 H2 1424 1.130 9.761 1.409 0.7452 -1.1283 -0.4270 43509TIP3 OH2 1425 11.079 5.502 11.444 0.0406 -0.4178 -0.3030 43509TIP3 H1 1426 11.161 5.457 11.422 0.3407 -0.9110 1.6663 43509TIP3 H2 1427 11.039 5.521 11.359 0.3409 -3.5707 -1.2941 43510TIP3 OH2 1428 10.878 11.870 1.340 -0.2758 -0.2361 -0.3937 43510TIP3 H1 1429 10.875 11.798 1.403 -0.0202 -0.9796 -1.2071 43510TIP3 H2 1430 10.949 11.926 1.371 0.8973 -1.4117 -0.8414 43511TIP3 OH2 1431 6.685 1.106 13.720 -0.4913 -0.4546 0.4429 43511TIP3 H1 1432 6.751 1.162 13.760 -1.1383 1.3255 -0.8259 43511TIP3 H2 1433 6.634 1.072 13.794 -0.0208 0.5759 1.2673 43512TIP3 OH2 1434 7.243 2.176 11.810 0.4497 -0.2888 0.3998 43512TIP3 H1 1435 7.237 2.097 11.863 -1.2868 -1.2311 -1.0757 43512TIP3 H2 1436 7.185 2.159 11.735 0.6255 2.0727 -0.3580 43513TIP3 OH2 1437 4.072 3.519 13.558 0.2478 -0.5513 0.0304 43513TIP3 H1 1438 4.102 3.485 13.643 1.0671 0.3746 0.1355 43513TIP3 H2 1439 3.979 3.536 13.570 0.7051 1.3127 1.3687 43514TIP3 OH2 1440 10.672 5.508 2.189 0.0259 0.3122 0.4459 43514TIP3 H1 1441 10.693 5.483 2.099 0.3310 0.2693 0.5293 43514TIP3 H2 1442 10.676 5.604 2.188 1.8607 0.2717 0.8479 43515TIP3 OH2 1443 0.460 2.027 1.491 -0.6039 0.0433 0.3187 43515TIP3 H1 1444 0.476 1.971 1.568 -1.2116 -0.7941 -0.1542 43515TIP3 H2 1445 0.548 2.052 1.462 -0.3063 -0.9036 0.3704 43516TIP3 OH2 1446 6.759 4.774 10.471 -0.0983 -0.2432 -0.7556 43516TIP3 H1 1447 6.678 4.746 10.513 -1.0568 -2.1380 -3.5946 43516TIP3 H2 1448 6.827 4.754 10.535 -1.6224 -0.8353 0.7640 43517TIP3 OH2 1449 4.811 2.266 4.770 -0.2946 -0.0334 0.1327 43517TIP3 H1 1450 4.843 2.226 4.689 0.9810 0.1966 0.4897 43517TIP3 H2 1451 4.822 2.198 4.836 -1.2495 -0.1917 0.1330 43518TIP3 OH2 1452 8.856 11.234 10.297 0.2914 0.1030 0.1005 43518TIP3 H1 1453 8.873 11.250 10.204 -1.9172 3.9388 0.1349 43518TIP3 H2 1454 8.761 11.224 10.303 0.2880 0.8224 1.9985 43519TIP3 OH2 1455 0.596 3.849 1.230 0.2302 0.7035 0.5602 43519TIP3 H1 1456 0.545 3.899 1.294 2.1200 -0.7581 3.4383 43519TIP3 H2 1457 0.543 3.771 1.212 0.1193 0.6378 1.1536 43520TIP3 OH2 1458 3.203 6.265 13.055 0.0935 -0.0703 0.0356 43520TIP3 H1 1459 3.234 6.274 12.965 2.2502 -0.3591 0.6909 43520TIP3 H2 1460 3.112 6.294 13.052 0.7139 1.9859 -1.8416 43521TIP3 OH2 1461 4.235 2.829 10.121 -0.6052 -0.0223 0.7266 43521TIP3 H1 1462 4.271 2.765 10.061 1.5001 0.8553 0.9564 43521TIP3 H2 1463 4.283 2.815 10.203 1.3216 2.9376 0.2618 43522TIP3 OH2 1464 6.847 2.045 0.906 -0.1120 0.6479 0.5001 43522TIP3 H1 1465 6.768 2.083 0.944 -0.9773 -2.0154 1.5936 43522TIP3 H2 1466 6.893 2.119 0.868 -2.4292 2.5058 1.0731 43523TIP3 OH2 1467 1.940 7.067 0.221 -0.2306 -0.7035 0.8833 43523TIP3 H1 1468 2.003 7.037 0.155 0.7542 1.1797 0.9116 43523TIP3 H2 1469 1.939 7.162 0.212 -1.4839 -0.5429 2.3420 43524TIP3 OH2 1470 4.728 3.555 2.084 -0.2592 -0.1498 -0.0295 43524TIP3 H1 1471 4.775 3.628 2.126 -0.3842 -1.5339 2.7984 43524TIP3 H2 1472 4.659 3.533 2.146 -0.5227 -2.3539 -1.0192 43525TIP3 OH2 1473 5.998 1.697 10.495 -0.4964 0.8771 0.4674 43525TIP3 H1 1474 5.972 1.789 10.495 -1.9708 0.5088 1.5706 43525TIP3 H2 1475 6.067 1.692 10.562 -0.2770 1.1950 0.2705 43526TIP3 OH2 1476 6.613 5.678 11.267 0.3359 0.3427 0.2469 43526TIP3 H1 1477 6.602 5.708 11.357 1.6305 -1.1839 0.9622 43526TIP3 H2 1478 6.632 5.584 11.274 -0.3575 -0.0019 -1.6761 43527TIP3 OH2 1479 2.842 3.176 4.307 -0.2791 0.5455 0.7031 43527TIP3 H1 1480 2.787 3.249 4.335 0.4234 0.4835 2.3407 43527TIP3 H2 1481 2.931 3.210 4.313 0.2603 -1.0780 3.7700 43528TIP3 OH2 1482 4.754 3.814 2.702 -0.3372 0.3868 -0.2470 43528TIP3 H1 1483 4.802 3.734 2.682 -1.4417 0.0295 -1.6729 43528TIP3 H2 1484 4.663 3.793 2.680 -0.6924 1.9353 -0.3631 43529TIP3 OH2 1485 5.755 8.364 5.327 0.3999 0.6906 -0.0959 43529TIP3 H1 1486 5.808 8.444 5.325 0.1063 0.8896 -2.4957 43529TIP3 H2 1487 5.680 8.388 5.381 1.4568 1.2228 1.2212 43530TIP3 OH2 1488 1.657 6.142 15.456 -0.0208 0.4300 -0.5341 43530TIP3 H1 1489 1.564 6.142 0.015 0.1024 2.0796 0.2367 43530TIP3 H2 1490 1.699 6.165 0.078 1.2142 -1.8007 -0.4509 43531TIP3 OH2 1491 7.913 10.669 5.015 0.3345 -0.4558 -0.2602 43531TIP3 H1 1492 7.844 10.647 5.078 1.7547 -0.3874 1.3757 43531TIP3 H2 1493 7.946 10.584 4.985 0.8229 -0.5210 0.4350 43532TIP3 OH2 1494 2.584 0.794 2.001 0.3668 0.2231 0.4343 43532TIP3 H1 1495 2.501 0.831 2.031 0.9041 0.0336 2.2349 43532TIP3 H2 1496 2.626 0.761 2.080 1.1231 -1.8149 -0.7472 43533TIP3 OH2 1497 5.428 2.099 13.025 -0.0067 -0.1847 -0.3476 43533TIP3 H1 1498 5.516 2.088 13.062 -0.0712 -2.3784 -0.7521 43533TIP3 H2 1499 5.369 2.095 13.101 0.1333 -0.2281 -0.2412 43534TIP3 OH2 1500 10.059 2.570 2.846 0.2058 0.2830 0.8235 43534TIP3 H1 1501 10.010 2.632 2.793 0.3089 0.5131 0.9957 43534TIP3 H2 1502 10.070 2.493 2.790 -0.8771 -0.0091 0.9865 43535TIP3 OH2 1503 4.556 5.674 15.122 -0.1376 0.1237 0.6703 43535TIP3 H1 1504 4.473 5.722 15.128 0.2867 0.7070 2.2974 43535TIP3 H2 1505 4.588 5.670 15.212 0.9360 -1.3069 0.2527 43536TIP3 OH2 1506 1.816 3.937 0.357 0.0687 0.4429 -0.1661 43536TIP3 H1 1507 1.861 3.874 0.413 -1.5913 -0.9848 -0.3611 43536TIP3 H2 1508 1.800 3.889 0.275 -1.4763 1.0065 -0.2166 43537TIP3 OH2 1509 0.653 8.137 11.154 0.0452 -0.7797 -0.2049 43537TIP3 H1 1510 0.739 8.179 11.158 0.4152 -1.1920 -2.4285 43537TIP3 H2 1511 0.615 8.151 11.240 1.5117 1.1835 0.1811 43538TIP3 OH2 1512 6.670 9.168 2.734 0.2284 0.3322 0.2810 43538TIP3 H1 1513 6.586 9.127 2.714 1.2817 -1.7611 -0.0899 43538TIP3 H2 1514 6.735 9.108 2.699 1.9035 1.8564 0.6431 43539TIP3 OH2 1515 2.169 10.799 10.258 -0.2972 -0.1905 0.3562 43539TIP3 H1 1516 2.103 10.825 10.193 -0.9329 1.0281 1.4533 43539TIP3 H2 1517 2.118 10.758 10.328 0.4045 -1.6509 0.0498 43540TIP3 OH2 1518 10.857 3.713 3.854 0.1419 0.1422 -0.8557 43540TIP3 H1 1519 10.780 3.717 3.797 -0.4528 2.5372 0.0144 43540TIP3 H2 1520 10.822 3.691 3.940 0.6019 -0.0080 -0.7035 43541TIP3 OH2 1521 7.694 9.952 3.654 0.3860 0.2636 1.4474 43541TIP3 H1 1522 7.620 10.010 3.635 0.3008 -0.5174 -0.9894 43541TIP3 H2 1523 7.654 9.875 3.693 -0.4087 -0.8460 -1.3389 43542TIP3 OH2 1524 8.053 8.323 13.039 -0.5151 -0.1180 -0.1627 43542TIP3 H1 1525 8.134 8.315 12.990 0.9065 -0.3732 2.0780 43542TIP3 H2 1526 8.036 8.236 13.073 -1.6880 -0.0419 -0.4927 43543TIP3 OH2 1527 11.122 5.833 5.361 -0.4368 -0.0927 -0.0433 43543TIP3 H1 1528 11.165 5.766 5.308 0.8994 0.4475 0.3060 43543TIP3 H2 1529 11.060 5.785 5.415 -1.8242 -0.6665 -2.0242 43544TIP3 OH2 1530 5.837 4.746 15.032 -0.4573 0.7749 -0.6628 43544TIP3 H1 1531 5.905 4.710 15.089 1.0670 2.1159 -1.5170 43544TIP3 H2 1532 5.759 4.751 15.086 -0.3228 -2.1957 -0.0575 43545TIP3 OH2 1533 1.426 6.156 6.776 -0.2466 0.7582 0.3365 43545TIP3 H1 1534 1.350 6.214 6.764 -0.5852 -0.2291 -4.7705 43545TIP3 H2 1535 1.501 6.212 6.757 -0.3111 0.4347 -1.0229 43546TIP3 OH2 1536 11.178 6.002 9.886 -0.1470 -0.0506 -0.4048 43546TIP3 H1 1537 11.164 5.928 9.826 -4.0202 -0.1950 0.4095 43546TIP3 H2 1538 11.142 6.077 9.839 0.2956 0.5949 0.2671 43547TIP3 OH2 1539 1.063 7.131 6.331 -0.3787 0.7264 -0.0627 43547TIP3 H1 1540 1.152 7.164 6.318 -0.1659 -0.2695 -1.3514 43547TIP3 H2 1541 1.070 7.074 6.408 -0.0006 1.0247 0.1272 43548TIP3 OH2 1542 5.713 8.561 14.250 0.1037 0.4618 -0.0195 43548TIP3 H1 1543 5.645 8.540 14.314 0.1923 -1.7787 -0.5682 43548TIP3 H2 1544 5.761 8.478 14.238 1.5269 1.4143 -1.2879 43549TIP3 OH2 1545 9.488 4.354 14.960 -0.1302 0.2337 0.2451 43549TIP3 H1 1546 9.466 4.437 14.919 0.4410 0.0890 -0.3615 43549TIP3 H2 1547 9.406 4.304 14.957 -0.6474 0.9883 1.1754 43550TIP3 OH2 1548 1.794 2.397 0.767 -0.1354 -0.4813 0.0612 43550TIP3 H1 1549 1.817 2.312 0.804 -0.1581 -0.6206 -0.2391 43550TIP3 H2 1550 1.713 2.380 0.718 0.3232 -0.4842 -0.7191 43551TIP3 OH2 1551 4.934 4.099 13.834 0.3093 -0.7487 -0.0381 43551TIP3 H1 1552 4.868 4.127 13.897 1.3524 -0.6176 1.0342 43551TIP3 H2 1553 5.017 4.132 13.869 0.6963 1.8238 -2.9082 43552TIP3 OH2 1554 11.462 5.884 10.340 -0.0637 -0.2640 0.1324 43552TIP3 H1 1555 11.546 5.838 10.329 0.9495 1.9274 -2.5184 43552TIP3 H2 1556 11.397 5.823 10.305 1.0605 -0.2721 -2.0859 43553TIP3 OH2 1557 4.615 8.167 10.496 -0.2668 0.4806 -0.2028 43553TIP3 H1 1558 4.699 8.140 10.457 0.6464 1.2706 1.1414 43553TIP3 H2 1559 4.607 8.114 10.575 -1.1029 0.3600 -0.3544 43554TIP3 OH2 1560 11.815 6.442 15.243 -0.1360 -0.3568 0.3630 43554TIP3 H1 1561 11.736 6.389 15.236 0.0377 -0.7612 1.3077 43554TIP3 H2 1562 11.784 6.527 15.273 -0.4293 0.1541 -1.2751 43555TIP3 OH2 1563 0.576 9.969 14.536 -0.1039 -0.0948 -0.1180 43555TIP3 H1 1564 0.602 10.045 14.588 1.4982 -0.5214 -0.2549 43555TIP3 H2 1565 0.657 9.922 14.520 -0.9234 -1.2745 -0.9508 43556TIP3 OH2 1566 1.893 3.079 3.229 -0.0315 0.5509 -0.4946 43556TIP3 H1 1567 1.957 3.081 3.300 -1.2373 1.3317 0.6179 43556TIP3 H2 1568 1.933 3.131 3.159 1.3062 -0.4830 -0.5449 43557TIP3 OH2 1569 7.214 0.335 2.246 -0.3291 -0.0932 0.0979 43557TIP3 H1 1570 7.257 0.407 2.200 2.0263 -0.6506 1.2804 43557TIP3 H2 1571 7.190 0.273 2.177 -1.0411 1.0994 -0.7725 43558TIP3 OH2 1572 1.226 11.403 4.613 0.6575 0.1177 -0.2195 43558TIP3 H1 1573 1.281 11.418 4.689 -1.8270 -0.3021 1.7746 43558TIP3 H2 1574 1.185 11.487 4.595 -0.1485 -0.2047 0.0768 43559TIP3 OH2 1575 5.492 1.740 4.760 -0.5951 0.0719 -0.0275 43559TIP3 H1 1576 5.579 1.762 4.728 -0.9333 -0.4618 -1.3941 43559TIP3 H2 1577 5.433 1.768 4.689 -1.4873 -0.0917 0.6298 43560TIP3 OH2 1578 8.400 10.709 15.316 0.2006 0.3441 0.1686 43560TIP3 H1 1579 8.406 10.763 15.236 0.4094 0.8822 0.5381 43560TIP3 H2 1580 8.483 10.724 15.361 0.1715 -0.1297 0.3815 43561TIP3 OH2 1581 10.073 7.516 14.708 0.6206 -0.6917 -0.1253 43561TIP3 H1 1582 10.030 7.494 14.790 -1.9218 0.9562 -0.9219 43561TIP3 H2 1583 10.035 7.456 14.643 -0.5166 0.7135 -0.8193 43562TIP3 OH2 1584 5.262 5.881 11.846 -0.3309 0.0280 -0.1067 43562TIP3 H1 1585 5.228 5.866 11.758 0.4876 -2.3707 -0.0773 43562TIP3 H2 1586 5.340 5.935 11.832 -1.4787 1.6185 -0.5911 43563TIP3 OH2 1587 5.343 1.822 4.537 -0.1646 -0.4435 0.0499 43563TIP3 H1 1588 5.370 1.865 4.456 0.0357 -0.3143 0.1831 43563TIP3 H2 1589 5.274 1.761 4.510 0.0143 -0.5196 -0.2409 43564TIP3 OH2 1590 0.834 9.040 1.429 0.3296 0.1423 0.3044 43564TIP3 H1 1591 0.843 8.996 1.345 0.1498 1.8267 -0.6380 43564TIP3 H2 1592 0.923 9.063 1.454 0.4535 -0.9454 0.9380 43565TIP3 OH2 1593 4.706 8.935 6.766 -0.2120 0.2929 0.0452 43565TIP3 H1 1594 4.676 8.870 6.703 1.3637 1.5389 -2.1671 43565TIP3 H2 1595 4.789 8.967 6.729 0.4837 1.5597 2.4752 43566TIP3 OH2 1596 9.118 4.990 12.662 0.5375 0.0496 -0.6072 43566TIP3 H1 1597 9.105 4.904 12.703 1.0458 1.3428 2.6110 43566TIP3 H2 1598 9.212 4.998 12.652 0.5112 0.3352 -0.6272 43567TIP3 OH2 1599 7.645 10.621 11.479 -0.7064 0.1746 0.1215 43567TIP3 H1 1600 7.713 10.652 11.539 -0.0697 -0.4683 -0.2451 43567TIP3 H2 1601 7.611 10.542 11.521 -0.5994 -0.0024 -0.1237 43568TIP3 OH2 1602 4.645 10.890 4.478 -0.0736 -0.1108 0.2646 43568TIP3 H1 1603 4.710 10.823 4.454 -1.4788 -1.4384 -0.0376 43568TIP3 H2 1604 4.575 10.840 4.521 -0.9487 1.2560 0.4681 43569TIP3 OH2 1605 12.098 1.797 3.389 -0.4675 -0.0795 0.7499 43569TIP3 H1 1606 12.121 1.745 3.466 -1.7158 -2.1389 -0.1778 43569TIP3 H2 1607 12.003 1.804 3.391 -0.5182 -0.0813 -0.5260 43570TIP3 OH2 1608 10.917 11.075 3.361 0.3061 0.1531 -0.1970 43570TIP3 H1 1609 10.905 11.122 3.443 -0.6111 0.4445 -0.4801 43570TIP3 H2 1610 10.965 10.996 3.385 -1.3310 -0.5645 0.9052 43571TIP3 OH2 1611 5.835 1.200 1.944 -0.5940 0.8889 -0.8026 43571TIP3 H1 1612 5.750 1.160 1.928 -1.2152 1.4329 0.9052 43571TIP3 H2 1613 5.823 1.292 1.920 -0.3692 0.8958 -0.8989 43572TIP3 OH2 1614 3.002 7.693 10.185 -0.6684 -0.4607 0.0518 43572TIP3 H1 1615 3.009 7.782 10.150 -1.4100 0.4631 2.0871 43572TIP3 H2 1616 3.055 7.640 10.125 -0.1027 1.3568 -1.1591 43573TIP3 OH2 1617 4.953 1.501 14.137 -0.0807 0.0437 -0.3259 43573TIP3 H1 1618 4.959 1.407 14.156 1.5052 -0.1941 -1.7387 43573TIP3 H2 1619 5.020 1.516 14.070 0.6244 2.4402 0.7971 43574TIP3 OH2 1620 9.113 0.850 2.928 0.4703 0.6308 0.5979 43574TIP3 H1 1621 9.079 0.898 2.853 0.7780 2.2834 1.4571 43574TIP3 H2 1622 9.041 0.848 2.991 -0.7150 -3.0675 -0.6331 43575TIP3 OH2 1623 0.735 0.788 2.285 -0.0632 0.1788 0.6013 43575TIP3 H1 1624 0.744 0.732 2.362 0.8436 0.6444 0.8565 43575TIP3 H2 1625 0.789 0.865 2.305 0.2991 0.2487 -0.5387 43576TIP3 OH2 1626 10.483 4.130 11.789 -0.1687 0.7351 0.2083 43576TIP3 H1 1627 10.544 4.111 11.861 -1.2232 -1.4169 0.6120 43576TIP3 H2 1628 10.425 4.198 11.824 -1.4911 -1.1697 1.9774 43577TIP3 OH2 1629 2.753 5.970 11.784 -0.3563 -0.0646 0.1838 43577TIP3 H1 1630 2.734 5.878 11.805 -0.7730 0.4340 2.2122 43577TIP3 H2 1631 2.669 6.007 11.759 -0.0348 -0.4112 -1.5158 43578TIP3 OH2 1632 9.034 11.174 4.888 0.1475 -0.3855 0.4448 43578TIP3 H1 1633 9.079 11.253 4.856 0.5298 0.0736 1.9947 43578TIP3 H2 1634 8.946 11.180 4.852 0.3784 0.3874 -0.0233 43579TIP3 OH2 1635 5.418 5.700 13.214 0.0419 -0.4615 -0.2178 43579TIP3 H1 1636 5.487 5.743 13.164 -1.7945 1.4308 -1.3282 43579TIP3 H2 1637 5.443 5.608 13.217 1.3783 -0.2636 -2.6711 43580TIP3 OH2 1638 5.504 1.915 0.429 -0.2378 0.0720 0.3035 43580TIP3 H1 1639 5.422 1.897 0.474 -0.8839 -0.6975 -1.1474 43580TIP3 H2 1640 5.554 1.833 0.437 0.5647 0.6438 1.4781 43581TIP3 OH2 1641 3.685 10.669 1.486 0.1469 0.0281 1.1053 43581TIP3 H1 1642 3.720 10.671 1.575 0.4228 0.0057 0.9960 43581TIP3 H2 1643 3.760 10.651 1.430 0.1620 1.0602 0.7731 43582TIP3 OH2 1644 7.085 11.145 5.182 -0.4578 -0.0836 0.3349 43582TIP3 H1 1645 6.996 11.153 5.147 -0.9517 -0.2400 1.5085 43582TIP3 H2 1646 7.108 11.235 5.208 0.1400 0.1380 -0.8897 43583TIP3 OH2 1647 7.331 10.998 10.848 0.2834 -0.3770 -0.2117 43583TIP3 H1 1648 7.366 10.974 10.933 -2.2392 -1.1705 0.6944 43583TIP3 H2 1649 7.279 11.076 10.864 -2.2655 -1.9239 -0.4044 43584TIP3 OH2 1650 8.210 8.119 0.297 -0.0400 0.0741 -0.2062 43584TIP3 H1 1651 8.143 8.164 0.245 -0.4345 -0.0847 0.1649 43584TIP3 H2 1652 8.197 8.026 0.277 0.0812 0.0443 -0.1433 43585TIP3 OH2 1653 1.480 8.515 10.689 0.5740 0.1302 -0.0567 43585TIP3 H1 1654 1.457 8.536 10.780 -0.2651 1.0782 -0.4679 43585TIP3 H2 1655 1.437 8.583 10.638 2.0626 0.3398 -1.0844 43586TIP3 OH2 1656 9.438 4.315 5.457 0.4111 -0.4805 -0.3623 43586TIP3 H1 1657 9.403 4.404 5.471 2.6547 0.3790 0.2231 43586TIP3 H2 1658 9.367 4.257 5.484 -0.7710 1.1400 0.2072 43587TIP3 OH2 1659 5.419 0.514 14.002 0.6834 0.9871 -0.0682 43587TIP3 H1 1660 5.479 0.578 13.963 -1.2778 2.9898 -0.0150 43587TIP3 H2 1661 5.361 0.566 14.058 -1.8817 -0.5671 -1.0578 43588TIP3 OH2 1662 4.603 9.164 2.659 -0.4557 0.2662 -0.1329 43588TIP3 H1 1663 4.637 9.237 2.711 0.3649 1.3813 -2.0943 43588TIP3 H2 1664 4.553 9.206 2.589 -0.6734 -1.0891 -0.8208 43589TIP3 OH2 1665 4.276 2.729 12.816 0.5300 -0.4424 0.3985 43589TIP3 H1 1666 4.278 2.749 12.722 -0.7492 1.8692 0.7698 43589TIP3 H2 1667 4.352 2.776 12.852 -0.0683 0.2993 0.7326 43590TIP3 OH2 1668 8.834 1.866 0.493 -0.0779 -0.1962 -0.7844 43590TIP3 H1 1669 8.806 1.859 0.402 1.2057 -1.7041 -1.1168 43590TIP3 H2 1670 8.896 1.940 0.494 -2.2064 1.6850 -0.4908 43591TIP3 OH2 1671 10.430 5.933 3.309 -0.2517 -0.8587 0.3741 43591TIP3 H1 1672 10.473 5.990 3.245 -3.9650 1.2869 -0.5086 43591TIP3 H2 1673 10.408 5.854 3.260 1.5390 -1.5278 0.5600 43592TIP3 OH2 1674 1.115 0.802 14.454 0.5391 0.3143 -0.3777 43592TIP3 H1 1675 1.114 0.843 14.540 1.6280 -0.9797 0.2965 43592TIP3 H2 1676 1.205 0.814 14.422 0.8112 -1.2085 -0.2884 43593TIP3 OH2 1677 2.968 11.464 10.690 0.0801 0.1746 0.5182 43593TIP3 H1 1678 2.984 11.377 10.654 -1.7477 0.3940 -0.9620 43593TIP3 H2 1679 2.882 11.458 10.731 -0.0213 1.2484 0.5038 43594TIP3 OH2 1680 5.625 6.379 14.883 -0.2460 -0.3932 0.5185 43594TIP3 H1 1681 5.621 6.299 14.831 -1.3398 0.6764 -1.1506 43594TIP3 H2 1682 5.542 6.380 14.933 0.3012 -0.8626 1.4678 43595TIP3 OH2 1683 2.534 8.794 5.291 0.4015 -0.2699 -0.5129 43595TIP3 H1 1684 2.537 8.732 5.364 -0.3886 -1.0512 -1.1333 43595TIP3 H2 1685 2.625 8.798 5.259 0.9927 0.9283 1.1818 43596TIP3 OH2 1686 1.993 6.424 12.246 -0.6431 0.1855 0.0712 43596TIP3 H1 1687 2.061 6.445 12.311 -1.0291 -0.1150 0.5849 43596TIP3 H2 1688 1.948 6.349 12.284 0.2550 -1.1442 -1.3874 43597TIP3 OH2 1689 6.644 8.650 1.034 -0.0559 -0.5886 0.7125 43597TIP3 H1 1690 6.698 8.727 1.014 1.0443 -1.7584 -1.0390 43597TIP3 H2 1691 6.643 8.646 1.130 0.4367 1.1890 0.8284 43598TIP3 OH2 1692 1.298 6.856 12.426 0.4049 -0.2781 -0.0719 43598TIP3 H1 1693 1.275 6.925 12.364 -2.4997 1.1059 2.2716 43598TIP3 H2 1694 1.359 6.898 12.487 -3.0476 1.2401 2.6775 43599TIP3 OH2 1695 7.398 8.781 0.957 0.8802 0.7279 0.3167 43599TIP3 H1 1696 7.483 8.797 0.996 1.5613 0.0727 -0.8099 43599TIP3 H2 1697 7.347 8.859 0.975 1.2924 0.6175 2.0890 43600TIP3 OH2 1698 2.834 6.360 11.795 -0.2386 -0.7182 0.0171 43600TIP3 H1 1699 2.913 6.379 11.844 -0.3061 -1.1196 0.2764 43600TIP3 H2 1700 2.771 6.330 11.860 0.3610 -3.4738 -0.5606 43601TIP3 OH2 1701 2.429 2.936 12.400 0.0403 -0.3955 0.6164 43601TIP3 H1 1702 2.501 2.984 12.440 0.5726 -2.8103 2.8507 43601TIP3 H2 1703 2.354 2.954 12.455 -1.1646 1.9110 -1.5633 43602TIP3 OH2 1704 4.584 4.296 14.747 0.7041 -0.0704 0.2985 43602TIP3 H1 1705 4.672 4.267 14.720 1.3901 0.8733 1.4468 43602TIP3 H2 1706 4.545 4.220 14.788 1.2069 -0.3365 0.2890 43603TIP3 OH2 1707 8.938 9.276 3.078 0.1074 -0.2707 0.4114 43603TIP3 H1 1708 9.005 9.219 3.041 -0.8757 -1.0051 -0.2641 43603TIP3 H2 1709 8.869 9.278 3.013 -0.5132 0.5512 1.0638 43604TIP3 OH2 1710 4.857 6.775 11.958 -0.0678 0.3404 0.2259 43604TIP3 H1 1711 4.845 6.687 11.993 -0.7980 0.4509 0.2864 43604TIP3 H2 1712 4.877 6.829 12.034 1.1971 0.0964 0.0828 43605TIP3 OH2 1713 2.603 10.652 2.265 0.3668 -0.0080 -0.2396 43605TIP3 H1 1714 2.547 10.675 2.339 -0.8060 0.9151 -1.3586 43605TIP3 H2 1715 2.659 10.582 2.298 -1.8397 -1.3973 0.8012 43606TIP3 OH2 1716 0.297 4.031 15.186 0.0328 0.7511 0.2621 43606TIP3 H1 1717 0.301 4.023 15.091 0.0536 1.0412 0.2376 43606TIP3 H2 1718 0.309 4.125 15.203 0.3033 0.6650 0.5631 43607TIP3 OH2 1719 10.608 5.310 1.546 -0.1258 -0.3768 -0.1219 43607TIP3 H1 1720 10.669 5.284 1.615 2.7581 0.8557 -2.0287 43607TIP3 H2 1721 10.536 5.352 1.593 1.1591 -0.5754 2.1931 43608TIP3 OH2 1722 3.712 3.519 3.768 -0.3914 0.3267 0.0875 43608TIP3 H1 1723 3.660 3.574 3.709 -1.1356 -0.3939 0.0556 43608TIP3 H2 1724 3.772 3.472 3.710 0.8462 1.6950 0.1878 43609TIP3 OH2 1725 10.646 6.027 1.434 -0.3574 0.1332 0.1210 43609TIP3 H1 1726 10.563 6.068 1.457 -0.9447 -1.3463 0.7889 43609TIP3 H2 1727 10.623 5.960 1.369 0.1794 -0.8255 0.8913 43610TIP3 OH2 1728 9.025 5.034 2.346 0.0716 -0.3237 0.3277 43610TIP3 H1 1729 8.962 5.065 2.412 -1.3073 -0.3505 -0.9397 43610TIP3 H2 1730 9.081 5.110 2.330 -0.7641 0.2708 0.1708 43611TIP3 OH2 1731 1.257 6.238 14.205 0.2796 0.0842 0.1369 43611TIP3 H1 1732 1.177 6.191 14.230 -1.0652 1.9012 -0.4826 43611TIP3 H2 1733 1.245 6.258 14.112 1.1168 1.0031 0.2090 43612TIP3 OH2 1734 11.749 6.547 12.366 -0.3511 0.4481 -0.4491 43612TIP3 H1 1735 11.708 6.623 12.327 -0.0391 0.7650 -0.1669 43612TIP3 H2 1736 11.699 6.472 12.332 0.4267 0.6431 -2.0929 43613TIP3 OH2 1737 5.554 5.253 11.659 -0.3577 0.1722 0.2143 43613TIP3 H1 1738 5.636 5.272 11.705 -1.0041 0.3498 1.3320 43613TIP3 H2 1739 5.531 5.336 11.617 0.4198 -0.0863 -0.7386 43614TIP3 OH2 1740 12.057 3.625 5.549 -0.3452 0.4481 -0.1203 43614TIP3 H1 1741 12.056 3.620 5.644 0.2138 -0.0639 -0.1363 43614TIP3 H2 1742 12.117 3.698 5.529 -0.2221 0.3564 -0.0869 43615TIP3 OH2 1743 3.025 11.036 0.737 -0.5456 -0.4072 0.3406 43615TIP3 H1 1744 3.026 11.117 0.788 -1.2348 0.5797 -1.1362 43615TIP3 H2 1745 3.111 10.998 0.751 -0.9452 -0.5712 2.7923 43616TIP3 OH2 1746 1.248 9.410 10.789 -0.2009 0.1078 -0.0127 43616TIP3 H1 1747 1.164 9.388 10.830 -1.6116 0.3429 -2.5882 43616TIP3 H2 1748 1.230 9.491 10.741 1.2725 -0.3009 -1.3133 43617TIP3 OH2 1749 11.390 0.322 10.763 -0.3825 0.4900 0.1222 43617TIP3 H1 1750 11.302 0.359 10.772 -0.4757 -0.0548 1.9638 43617TIP3 H2 1751 11.377 0.227 10.766 0.2860 0.4105 0.8913 43618TIP3 OH2 1752 2.218 0.018 4.361 -0.1094 0.3404 0.4640 43618TIP3 H1 1753 2.175 0.043 4.442 1.2579 1.6531 0.8329 43618TIP3 H2 1754 2.175 0.071 4.294 -0.1336 0.4830 0.5907 43619TIP3 OH2 1755 3.366 4.725 12.386 0.3308 -0.3105 -0.0096 43619TIP3 H1 1756 3.372 4.677 12.468 -1.3848 -1.4844 -0.5192 43619TIP3 H2 1757 3.321 4.807 12.408 0.6885 -0.2164 0.3664 43620TIP3 OH2 1758 5.497 10.742 14.877 -0.0541 0.8511 -0.0290 43620TIP3 H1 1759 5.504 10.837 14.880 1.0425 0.8601 -1.4146 43620TIP3 H2 1760 5.573 10.711 14.926 1.0492 0.7664 -1.6775 43621TIP3 OH2 1761 2.101 3.362 0.397 0.3134 -0.3893 -0.4614 43621TIP3 H1 1762 2.170 3.297 0.381 0.6323 0.1202 -1.2341 43621TIP3 H2 1763 2.099 3.414 0.317 1.0373 1.4431 0.6344 43622TIP3 OH2 1764 6.618 6.738 13.292 -0.5031 -0.4916 0.0062 43622TIP3 H1 1765 6.654 6.713 13.207 -1.2648 2.0159 -1.1472 43622TIP3 H2 1766 6.523 6.734 13.280 -0.6222 0.0556 0.6659 43623TIP3 OH2 1767 8.069 0.441 0.414 -0.3305 0.2862 -0.0000 43623TIP3 H1 1768 8.089 0.497 0.489 -2.9541 0.6579 0.5227 43623TIP3 H2 1769 8.115 0.481 0.340 1.0091 0.8186 1.0971 43624TIP3 OH2 1770 9.300 11.269 10.449 -0.6341 0.2567 0.2106 43624TIP3 H1 1771 9.249 11.238 10.374 1.6907 0.9344 -1.8217 43624TIP3 H2 1772 9.310 11.363 10.434 2.2784 -0.0355 -0.3346 43625TIP3 OH2 1773 9.953 10.677 13.114 0.2926 0.1203 -0.0659 43625TIP3 H1 1774 9.914 10.763 13.129 0.8201 0.1863 1.0218 43625TIP3 H2 1775 10.011 10.664 13.189 1.4035 -0.5158 -1.0073 43626TIP3 OH2 1776 5.692 3.736 10.133 -0.3125 0.2725 0.2329 43626TIP3 H1 1777 5.737 3.663 10.176 -0.4915 -0.2327 -0.4283 43626TIP3 H2 1778 5.688 3.711 10.041 -0.6962 0.9578 0.0599 43627TIP3 OH2 1779 11.681 4.499 1.009 -0.4004 -0.0814 0.1548 43627TIP3 H1 1780 11.700 4.570 1.070 1.6914 0.6687 -1.2568 43627TIP3 H2 1781 11.630 4.540 0.940 0.6573 0.0355 -0.5732 43628TIP3 OH2 1782 9.476 5.138 14.577 0.1310 -0.2654 -0.3241 43628TIP3 H1 1783 9.417 5.210 14.556 -1.3381 -1.2320 0.2834 43628TIP3 H2 1784 9.511 5.159 14.663 0.4445 0.1544 -0.5485 43629TIP3 OH2 1785 11.128 4.582 3.644 -0.2674 -0.2214 0.1640 43629TIP3 H1 1786 11.043 4.610 3.678 -1.7225 -1.3292 -2.2645 43629TIP3 H2 1787 11.168 4.663 3.611 0.3059 0.5255 2.4644 43630TIP3 OH2 1788 8.437 2.695 11.709 -0.1279 -0.2887 -0.0830 43630TIP3 H1 1789 8.438 2.755 11.784 4.5897 0.7043 -0.6133 43630TIP3 H2 1790 8.464 2.611 11.746 -1.0280 -0.6335 -0.2010 43631TIP3 OH2 1791 11.827 9.774 0.555 -0.2624 0.0135 -0.3526 43631TIP3 H1 1792 11.868 9.768 0.642 0.2388 2.3524 -0.3417 43631TIP3 H2 1793 11.867 9.852 0.516 -0.1873 -1.1979 -2.8705 43632TIP3 OH2 1794 4.115 6.816 14.970 -0.0207 -0.1849 0.1305 43632TIP3 H1 1795 4.124 6.825 14.875 1.1821 -0.1231 0.2260 43632TIP3 H2 1796 4.205 6.808 15.001 -0.5002 -3.2329 0.9959 43633TIP3 OH2 1797 4.319 10.859 13.268 -0.3726 0.8867 0.1827 43633TIP3 H1 1798 4.411 10.850 13.293 -0.0165 0.2720 -1.2348 43633TIP3 H2 1799 4.271 10.820 13.341 0.5771 -0.2118 0.2554 43634TIP3 OH2 1800 6.723 11.645 9.721 0.5584 -0.1641 0.1953 43634TIP3 H1 1801 6.774 11.687 9.653 0.5073 -0.0097 0.2525 43634TIP3 H2 1802 6.759 11.556 9.727 0.1658 -0.3741 -0.4570 43635TIP3 OH2 1803 7.581 11.160 10.826 0.5298 -0.4170 -0.8198 43635TIP3 H1 1804 7.529 11.240 10.821 0.7741 -0.3337 -2.5580 43635TIP3 H2 1805 7.547 11.104 10.756 -0.9155 -2.6819 1.4988 43636TIP3 OH2 1806 3.551 10.195 11.914 -0.3414 -0.0144 0.5251 43636TIP3 H1 1807 3.507 10.111 11.916 -1.1833 0.2394 -2.2695 43636TIP3 H2 1808 3.538 10.232 12.001 0.8703 -3.0870 2.1583 43637TIP3 OH2 1809 11.007 4.283 12.183 0.2530 0.3752 -0.8348 43637TIP3 H1 1810 10.976 4.373 12.170 -0.7133 -0.1458 -2.2938 43637TIP3 H2 1811 11.073 4.270 12.115 4.0361 1.4851 2.2353 43638TIP3 OH2 1812 3.141 2.611 13.862 -0.0053 0.3399 -0.8485 43638TIP3 H1 1813 3.059 2.656 13.880 -1.2212 -1.1740 -2.3428 43638TIP3 H2 1814 3.155 2.623 13.768 0.3420 -1.2049 -1.0235 43639TIP3 OH2 1815 5.694 2.722 14.589 0.1373 -0.0467 -0.4579 43639TIP3 H1 1816 5.783 2.703 14.619 -0.0766 -0.6913 -0.2100 43639TIP3 H2 1817 5.702 2.734 14.495 0.5527 0.3275 -0.3786 43640TIP3 OH2 1818 11.326 7.205 3.293 -0.0474 -0.3506 0.0172 43640TIP3 H1 1819 11.235 7.183 3.269 -0.8756 2.3572 0.3960 43640TIP3 H2 1820 11.373 7.200 3.210 -1.1233 0.7682 -0.6999 43641TIP3 OH2 1821 4.455 6.660 14.796 -0.0815 -0.6584 -0.3118 43641TIP3 H1 1822 4.510 6.603 14.741 0.6413 -0.3646 0.0903 43641TIP3 H2 1823 4.366 6.632 14.777 0.1494 -0.5622 -1.6475 43642TIP3 OH2 1824 11.854 1.642 4.117 -0.2726 -0.1437 0.2794 43642TIP3 H1 1825 11.800 1.698 4.061 -0.3591 -1.6326 -1.2158 43642TIP3 H2 1826 11.856 1.687 4.201 -2.0474 1.0226 -0.2484 43643TIP3 OH2 1827 3.196 6.171 10.632 0.1055 -0.4521 -0.3442 43643TIP3 H1 1828 3.250 6.162 10.554 1.1304 -3.0552 0.5300 43643TIP3 H2 1829 3.228 6.250 10.675 1.2443 -0.3534 -1.3248 43644TIP3 OH2 1830 3.227 8.229 10.650 0.3778 0.0037 0.0955 43644TIP3 H1 1831 3.273 8.146 10.661 1.0212 0.3755 0.2622 43644TIP3 H2 1832 3.145 8.206 10.607 0.9279 -0.6057 -0.6395 43645TIP3 OH2 1833 10.152 9.882 15.403 0.0572 0.0749 0.0966 43645TIP3 H1 1834 10.114 9.962 15.367 0.3558 1.0430 1.7969 43645TIP3 H2 1835 10.244 9.885 15.376 -0.2234 -0.4081 -0.9642 43646TIP3 OH2 1836 9.768 8.911 14.706 0.4093 0.5277 -0.2656 43646TIP3 H1 1837 9.793 8.994 14.748 -0.4696 0.7428 -0.1499 43646TIP3 H2 1838 9.685 8.888 14.747 0.1202 0.1312 -1.0611 43647TIP3 OH2 1839 3.393 11.722 2.212 -0.4221 -0.5440 0.2527 43647TIP3 H1 1840 3.463 11.754 2.155 0.7727 -0.7136 1.5584 43647TIP3 H2 1841 3.326 11.689 2.152 -1.2113 3.1835 -1.1539 43648TIP3 OH2 1842 0.451 4.914 0.394 -0.0522 0.1106 -0.0984 43648TIP3 H1 1843 0.396 4.880 0.465 -0.1325 0.4337 -0.0054 43648TIP3 H2 1844 0.513 4.972 0.438 0.7018 -0.6482 -0.1345 43649TIP3 OH2 1845 5.285 8.811 5.821 0.0570 0.4486 0.0440 43649TIP3 H1 1846 5.221 8.845 5.884 -0.8509 -1.5750 0.2942 43649TIP3 H2 1847 5.237 8.742 5.775 0.7684 1.6627 -2.7098 43650TIP3 OH2 1848 3.331 0.299 12.860 0.0280 -0.0865 0.0929 43650TIP3 H1 1849 3.304 0.278 12.770 -0.5378 0.4456 0.1298 43650TIP3 H2 1850 3.256 0.346 12.897 0.5798 0.4215 0.5750 43651TIP3 OH2 1851 5.692 12.117 3.830 -0.0726 -0.5695 -0.0460 43651TIP3 H1 1852 5.761 12.068 3.873 0.0969 -0.3510 -0.0673 43651TIP3 H2 1853 5.707 0.084 3.855 -2.2853 -0.8125 2.6877 43652TIP3 OH2 1854 1.304 0.464 3.266 0.5186 0.1845 0.1137 43652TIP3 H1 1855 1.235 0.490 3.204 0.9886 0.7130 -0.1908 43652TIP3 H2 1856 1.264 0.476 3.352 -0.0505 -0.3020 -0.0709 43653TIP3 OH2 1857 1.744 2.013 13.155 -0.2938 0.3271 -0.9032 43653TIP3 H1 1858 1.755 2.053 13.241 -0.3032 1.0162 -1.2240 43653TIP3 H2 1859 1.658 1.971 13.160 0.9018 -2.2095 0.4345 43654TIP3 OH2 1860 7.211 6.628 11.329 -0.3364 -0.3851 -0.5034 43654TIP3 H1 1861 7.190 6.655 11.239 2.3593 -0.2614 -1.1691 43654TIP3 H2 1862 7.277 6.560 11.319 -0.7909 -1.1628 1.3867 43655TIP3 OH2 1863 11.397 9.614 13.300 -0.1848 -0.4385 0.7320 43655TIP3 H1 1864 11.450 9.535 13.308 2.2136 0.9877 -0.0130 43655TIP3 H2 1865 11.387 9.627 13.205 -1.2405 -0.2469 0.8536 43656TIP3 OH2 1866 3.482 2.477 0.745 -0.2145 0.2082 0.5083 43656TIP3 H1 1867 3.557 2.511 0.794 -0.1642 -1.5349 1.7166 43656TIP3 H2 1868 3.519 2.445 0.663 0.0924 0.8238 0.3995 43657TIP3 OH2 1869 4.695 11.912 12.326 -0.0039 -0.4525 0.4444 43657TIP3 H1 1870 4.779 11.910 12.280 0.5742 -1.5716 1.5054 43657TIP3 H2 1871 4.633 11.948 12.262 0.6039 -2.6080 -1.4826 43658TIP3 OH2 1872 6.939 3.126 13.352 1.0071 -0.2778 0.3473 43658TIP3 H1 1873 6.886 3.061 13.305 -0.2394 -0.2090 1.6010 43658TIP3 H2 1874 7.005 3.153 13.288 -1.2257 0.5883 -1.7505 43659TIP3 OH2 1875 3.448 11.395 13.170 0.0578 -0.0588 0.1058 43659TIP3 H1 1876 3.482 11.364 13.086 0.4189 -1.6743 0.8087 43659TIP3 H2 1877 3.354 11.407 13.155 -0.3866 -2.8130 0.0712 43660TIP3 OH2 1878 6.807 1.958 11.941 0.4806 -0.2602 0.7865 43660TIP3 H1 1879 6.802 2.053 11.930 -2.0678 -0.1996 1.9598 43660TIP3 H2 1880 6.901 1.938 11.932 1.0921 2.3475 0.6319 43661TIP3 OH2 1881 11.600 3.791 5.357 -0.4105 0.2585 0.2411 43661TIP3 H1 1882 11.636 3.814 5.442 -1.0301 -1.5290 1.0335 43661TIP3 H2 1883 11.521 3.844 5.349 0.9289 2.2932 -0.3837 43662TIP3 OH2 1884 0.031 8.235 4.106 0.1364 0.2024 0.3204 43662TIP3 H1 1885 0.122 8.230 4.134 0.6268 0.6830 -1.0812 43662TIP3 H2 1886 12.118 8.308 4.156 0.6853 0.3801 0.4677 43663TIP3 OH2 1887 10.673 7.794 12.867 0.0561 -0.3340 -0.7814 43663TIP3 H1 1888 10.707 7.718 12.821 1.7167 0.1612 -0.4303 43663TIP3 H2 1889 10.734 7.807 12.939 1.6662 3.1681 -2.5725 43664TIP3 OH2 1890 3.497 4.281 0.770 -0.8062 -0.3713 0.6044 43664TIP3 H1 1891 3.509 4.235 0.686 0.0522 -0.9844 1.0481 43664TIP3 H2 1892 3.531 4.220 0.835 -1.5540 0.0623 1.4192 43665TIP3 OH2 1893 5.090 11.388 14.353 -0.5832 -0.2099 0.3953 43665TIP3 H1 1894 5.112 11.305 14.311 0.6150 0.0594 0.4384 43665TIP3 H2 1895 5.170 11.440 14.346 -0.4423 -0.0062 2.6479 43666TIP3 OH2 1896 1.020 9.728 12.951 0.1218 0.2171 -0.2931 43666TIP3 H1 1897 1.014 9.820 12.926 1.1389 0.5122 0.5135 43666TIP3 H2 1898 0.975 9.723 13.035 0.0653 -0.0223 -0.3364 43667TIP3 OH2 1899 5.713 11.179 4.836 0.0097 0.2262 -0.1572 43667TIP3 H1 1900 5.652 11.151 4.905 0.5765 -0.3950 0.0998 43667TIP3 H2 1901 5.698 11.274 4.829 0.4848 0.4480 1.3798 43668TIP3 OH2 1902 9.310 2.600 9.319 0.1728 -0.8889 -0.1494 43668TIP3 H1 1903 9.347 2.680 9.281 1.6698 -1.5249 -0.0935 43668TIP3 H2 1904 9.237 2.578 9.260 -1.3436 1.3588 0.7373 43669TIP3 OH2 1905 4.267 10.454 13.588 0.6319 -0.1664 0.2793 43669TIP3 H1 1906 4.304 10.376 13.545 -1.0941 -1.2777 0.7151 43669TIP3 H2 1907 4.250 10.515 13.516 -0.4542 -1.2555 -0.4387 43670TIP3 OH2 1908 10.049 6.550 1.977 -0.5551 0.2834 0.3805 43670TIP3 H1 1909 10.125 6.535 2.034 -1.8156 0.2152 2.1236 43670TIP3 H2 1910 10.032 6.464 1.937 1.3900 0.7134 -1.5651 43671TIP3 OH2 1911 0.595 7.160 5.535 0.2017 0.4354 0.2042 43671TIP3 H1 1912 0.639 7.092 5.586 1.3979 -0.0913 -1.4283 43671TIP3 H2 1913 0.527 7.112 5.487 -0.8018 0.8951 1.1312 43672TIP3 OH2 1914 5.030 10.120 14.974 0.0760 -0.0961 0.0985 43672TIP3 H1 1915 5.106 10.174 14.956 -1.0039 1.1447 -0.9399 43672TIP3 H2 1916 5.051 10.074 15.055 1.5832 0.8352 0.2624 43673TIP3 OH2 1917 4.143 3.291 12.445 -0.0246 -1.1542 0.0195 43673TIP3 H1 1918 4.224 3.267 12.399 0.5256 -2.7618 1.7087 43673TIP3 H2 1919 4.117 3.210 12.490 -0.6039 0.2586 2.3695 43674TIP3 OH2 1920 4.460 4.437 10.863 0.1123 -0.1635 0.1253 43674TIP3 H1 1921 4.399 4.474 10.927 0.1560 0.1269 0.0013 43674TIP3 H2 1922 4.546 4.470 10.888 0.4575 -1.7365 1.1683 43675TIP3 OH2 1923 10.605 1.769 14.010 -0.4643 -0.5933 0.3235 43675TIP3 H1 1924 10.578 1.859 13.992 0.7112 -0.6386 -2.2357 43675TIP3 H2 1925 10.657 1.775 14.090 -1.7310 0.6878 1.1064 43676TIP3 OH2 1926 5.225 9.941 3.424 0.3899 0.5698 0.0354 43676TIP3 H1 1927 5.202 9.986 3.505 1.2805 0.9363 0.0993 43676TIP3 H2 1928 5.221 10.009 3.357 2.4404 0.9574 0.2467 43677TIP3 OH2 1929 8.587 0.033 15.108 -0.0000 0.2143 -0.1995 43677TIP3 H1 1930 8.600 12.061 15.109 1.0024 0.3339 -0.4905 43677TIP3 H2 1931 8.553 0.051 15.021 -0.0705 0.1385 -0.1885 43678TIP3 OH2 1932 5.379 9.869 10.114 0.2627 0.2540 0.4395 43678TIP3 H1 1933 5.366 9.785 10.157 2.7804 -1.6355 -2.1619 43678TIP3 H2 1934 5.338 9.859 10.028 -1.4444 2.6272 0.8505 43679TIP3 OH2 1935 8.168 2.325 14.082 0.0511 -0.4903 -0.2668 43679TIP3 H1 1936 8.206 2.371 14.007 -0.7187 1.2203 0.3440 43679TIP3 H2 1937 8.074 2.340 14.075 -0.0482 -0.4593 0.9380 43680TIP3 OH2 1938 4.838 0.159 15.148 -0.1778 0.2027 0.0249 43680TIP3 H1 1939 4.922 0.120 15.126 -0.4060 1.1138 -2.9256 43680TIP3 H2 1940 4.789 0.158 15.066 -1.7642 2.7355 0.8150 43681TIP3 OH2 1941 8.300 1.915 8.718 0.7437 -0.3046 -0.2424 43681TIP3 H1 1942 8.339 1.934 8.633 0.7429 -0.2815 -0.2377 43681TIP3 H2 1943 8.220 1.968 8.720 0.6183 -0.4920 -0.3245 43682TIP3 OH2 1944 2.685 9.595 5.676 -0.4251 -0.2052 -0.0747 43682TIP3 H1 1945 2.644 9.595 5.762 -0.2630 -0.1953 0.0035 43682TIP3 H2 1946 2.613 9.610 5.614 -0.6432 -0.8518 0.0103 43683TIP3 OH2 1947 9.855 0.932 11.804 -0.3637 0.1029 -0.2052 43683TIP3 H1 1948 9.926 0.986 11.839 -0.7644 0.5061 -0.0037 43683TIP3 H2 1949 9.891 0.892 11.725 0.5355 -0.7429 0.6047 43684TIP3 OH2 1950 6.325 9.901 2.150 0.7591 0.1393 -0.4210 43684TIP3 H1 1951 6.261 9.902 2.221 2.3249 0.4988 1.0583 43684TIP3 H2 1952 6.323 9.990 2.114 -1.8680 -0.6779 -2.6709 43685TIP3 OH2 1953 10.978 4.565 13.938 -0.5021 -0.0189 0.1513 43685TIP3 H1 1954 11.011 4.475 13.929 -0.7938 -0.1738 0.5883 43685TIP3 H2 1955 11.052 4.620 13.912 -0.3637 -0.3875 -0.2488 43686TIP3 OH2 1956 6.439 8.151 15.066 0.0721 -0.0385 0.5110 43686TIP3 H1 1957 6.517 8.190 15.106 0.4391 0.6817 -0.8377 43686TIP3 H2 1958 6.441 8.182 14.976 -1.2669 -0.8007 0.1985 43687TIP3 OH2 1959 11.636 0.590 5.253 -0.7870 -0.0150 -0.1382 43687TIP3 H1 1960 11.607 0.676 5.222 -0.8464 0.2355 0.5935 43687TIP3 H2 1961 11.631 0.534 5.175 2.8104 1.4377 -1.6703 43688TIP3 OH2 1962 6.642 11.665 13.477 -0.5891 0.1948 -0.0676 43688TIP3 H1 1963 6.637 11.573 13.505 -1.9956 -0.0008 -0.8853 43688TIP3 H2 1964 6.588 11.712 13.540 -2.3976 -0.0133 -1.3847 43689TIP3 OH2 1965 7.222 10.316 10.284 0.0449 -0.3764 -0.0919 43689TIP3 H1 1966 7.278 10.262 10.229 1.0914 2.1290 -1.6123 43689TIP3 H2 1967 7.154 10.349 10.225 0.7541 1.7570 0.1844 43690TIP3 OH2 1968 0.693 4.852 13.792 -0.0269 -0.3161 -0.5091 43690TIP3 H1 1969 0.689 4.801 13.711 1.0504 -0.0916 -0.7202 43690TIP3 H2 1970 0.619 4.913 13.786 -0.2788 -0.6747 -1.0695 43691TIP3 OH2 1971 10.114 2.474 13.178 0.0101 0.4563 -0.5158 43691TIP3 H1 1972 10.123 2.566 13.202 0.6726 0.2502 0.0610 43691TIP3 H2 1973 10.203 2.444 13.163 -0.0376 -0.4871 0.8678 43692TIP3 OH2 1974 7.041 3.434 10.749 0.4648 0.2851 0.0612 43692TIP3 H1 1975 6.948 3.431 10.771 0.8178 0.6042 1.7497 43692TIP3 H2 1976 7.047 3.500 10.679 -0.3373 1.9392 1.4725 43693TIP3 OH2 1977 11.281 9.452 15.323 -0.1244 0.6061 0.1923 43693TIP3 H1 1978 11.309 9.360 15.318 1.3502 1.1055 -1.3876 43693TIP3 H2 1979 11.361 9.503 15.309 -1.0253 2.1475 0.4234 43694TIP3 OH2 1980 0.251 8.811 12.940 0.7377 -0.3146 0.3827 43694TIP3 H1 1981 0.313 8.841 13.006 2.4847 -1.5568 -0.6031 43694TIP3 H2 1982 0.277 8.857 12.860 0.6989 -1.1967 -0.1515 43695TIP3 OH2 1983 9.034 11.607 0.440 -0.2878 0.2449 0.1856 43695TIP3 H1 1984 9.071 11.586 0.525 -1.3728 -0.2045 0.5626 43695TIP3 H2 1985 9.101 11.660 0.397 0.5160 -0.0262 1.0784 43696TIP3 OH2 1986 2.010 0.781 1.844 -0.0052 0.2216 0.2238 43696TIP3 H1 1987 1.928 0.814 1.881 -0.6113 -0.7609 -0.1882 43696TIP3 H2 1988 2.072 0.785 1.917 -0.5447 0.5401 0.6716 43697TIP3 OH2 1989 7.356 5.018 11.643 -0.5116 0.4917 -0.1429 43697TIP3 H1 1990 7.346 5.021 11.738 -0.9648 -0.6512 -0.1348 43697TIP3 H2 1991 7.436 4.967 11.629 -2.0950 -2.1136 -0.3732 43698TIP3 OH2 1992 3.028 11.042 2.650 0.3302 0.0818 -0.0115 43698TIP3 H1 1993 2.964 11.112 2.633 -0.4211 -0.2420 1.3294 43698TIP3 H2 1994 3.003 10.972 2.591 -1.0132 -0.3011 0.9772 43699TIP3 OH2 1995 0.956 1.136 12.622 0.3021 0.1522 0.3313 43699TIP3 H1 1996 0.917 1.074 12.684 -1.9713 -1.2042 -2.2479 43699TIP3 H2 1997 0.944 1.222 12.663 0.9701 -0.8166 2.7170 43700TIP3 OH2 1998 1.511 10.152 15.393 -0.4787 -0.2405 0.1814 43700TIP3 H1 1999 1.484 10.194 15.312 0.3900 -0.0263 -0.0114 43700TIP3 H2 2000 1.480 10.210 0.001 1.3887 1.2060 -0.0971 43701TIP3 OH2 2001 3.527 12.036 9.251 -0.2459 -0.3507 -0.4177 43701TIP3 H1 2002 3.504 12.103 9.315 0.6646 -0.4541 0.0380 43701TIP3 H2 2003 3.510 11.953 9.297 -0.7033 -0.4338 -0.7303 43702TIP3 OH2 2004 1.569 9.837 0.854 -0.4667 0.0846 0.1695 43702TIP3 H1 2005 1.575 9.743 0.841 0.6757 0.0939 0.5670 43702TIP3 H2 2006 1.645 9.873 0.808 -2.0860 1.0388 -1.9102 43703TIP3 OH2 2007 2.165 1.409 0.458 0.1774 0.0853 0.0372 43703TIP3 H1 2008 2.085 1.413 0.405 -1.2377 -2.9504 1.7395 43703TIP3 H2 2009 2.158 1.484 0.517 0.6569 2.1621 -2.3147 43704TIP3 OH2 2010 5.474 3.037 11.737 -0.3996 0.0687 0.1384 43704TIP3 H1 2011 5.413 3.088 11.789 0.4070 0.2345 0.9518 43704TIP3 H2 2012 5.477 2.951 11.779 -0.5874 -0.1578 -0.3041 43705TIP3 OH2 2013 11.117 2.010 4.087 0.6012 0.2020 -0.1975 43705TIP3 H1 2014 11.060 2.087 4.081 1.3464 0.8328 0.5543 43705TIP3 H2 2015 11.200 2.039 4.049 0.4711 -0.6889 -1.2209 43706TIP3 OH2 2016 10.415 6.473 12.100 -0.1844 -0.0651 0.1150 43706TIP3 H1 2017 10.328 6.434 12.099 -0.0858 -0.3052 -1.1012 43706TIP3 H2 2018 10.456 6.440 12.180 -0.2715 -2.0937 -0.6153 43707TIP3 OH2 2019 9.008 10.075 10.456 0.0260 0.3374 0.3472 43707TIP3 H1 2020 9.051 10.158 10.435 0.2133 0.1247 -0.1164 43707TIP3 H2 2021 9.062 10.037 10.525 -0.5062 0.9642 1.1249 43708TIP3 OH2 2022 4.811 11.341 1.713 -0.3096 0.6500 -0.5294 43708TIP3 H1 2023 4.743 11.275 1.728 -0.0847 0.5906 0.2837 43708TIP3 H2 2024 4.878 11.295 1.662 0.7578 -0.3800 1.6653 43709TIP3 OH2 2025 3.029 8.387 10.819 -0.4097 0.4734 -0.1302 43709TIP3 H1 2026 3.081 8.340 10.754 -2.6269 0.4497 -2.0200 43709TIP3 H2 2027 3.046 8.479 10.801 0.0182 0.4654 0.1980 43710TIP3 OH2 2028 0.223 2.122 9.764 0.1971 -0.3340 0.5632 43710TIP3 H1 2029 0.185 2.062 9.829 0.5254 -0.0044 1.0683 43710TIP3 H2 2030 0.253 2.065 9.693 -0.2548 -0.6911 0.6550 43711TIP3 OH2 2031 12.064 10.702 1.108 0.3556 0.1450 -0.1498 43711TIP3 H1 2032 0.030 10.705 1.141 -0.0734 1.4731 1.0683 43711TIP3 H2 2033 12.036 10.612 1.121 1.4390 -0.2244 -0.3219 43712TIP3 OH2 2034 0.411 10.900 0.548 -0.7262 -0.1513 0.0823 43712TIP3 H1 2035 0.403 10.816 0.594 -1.5737 -0.8619 -1.2863 43712TIP3 H2 2036 0.411 10.966 0.618 1.0939 -1.3225 1.2613 43713TIP3 OH2 2037 0.609 8.949 14.403 0.1390 -0.3920 0.0674 43713TIP3 H1 2038 0.547 8.897 14.352 2.3585 -0.9415 -2.2943 43713TIP3 H2 2039 0.596 9.039 14.372 1.3400 -0.6950 -1.4654 43714TIP3 OH2 2040 6.232 1.911 3.660 0.1946 0.3632 -0.4589 43714TIP3 H1 2041 6.288 1.876 3.729 -1.5148 0.4868 1.0365 43714TIP3 H2 2042 6.248 2.006 3.661 -2.0802 0.8320 1.9985 43715TIP3 OH2 2043 7.280 3.866 0.656 0.2187 -0.2392 0.1079 43715TIP3 H1 2044 7.224 3.790 0.673 0.5531 -0.0264 2.3982 43715TIP3 H2 2045 7.354 3.856 0.716 -0.7088 2.8840 1.9744 43716TIP3 OH2 2046 8.620 11.007 11.952 -0.5493 -0.3755 0.6310 43716TIP3 H1 2047 8.550 10.945 11.971 0.2664 -1.5221 -0.0411 43716TIP3 H2 2048 8.665 11.019 12.035 -1.3814 0.1942 1.0161 43717TIP3 OH2 2049 1.124 9.201 1.051 0.0695 -0.1112 0.3222 43717TIP3 H1 2050 1.041 9.244 1.032 0.4701 0.4194 -0.2910 43717TIP3 H2 2051 1.149 9.233 1.138 0.1505 0.5651 0.0535 43718TIP3 OH2 2052 3.082 0.760 15.439 -0.1656 -0.3320 0.2357 43718TIP3 H1 2053 3.034 0.698 15.384 -1.7308 -0.7531 1.9705 43718TIP3 H2 2054 3.086 0.840 15.387 -0.2237 -1.1517 -1.0811 43719TIP3 OH2 2055 0.486 6.668 9.820 0.3253 0.2503 0.0157 43719TIP3 H1 2056 0.536 6.727 9.876 0.6147 -0.6297 0.7039 43719TIP3 H2 2057 0.395 6.688 9.839 0.4199 0.7617 -0.0684 43720TIP3 OH2 2058 11.655 11.257 12.763 -0.0634 0.8969 0.2408 43720TIP3 H1 2059 11.617 11.298 12.841 0.2889 0.4565 0.6501 43720TIP3 H2 2060 11.709 11.186 12.797 0.7777 1.2370 -0.3561 43721TIP3 OH2 2061 10.854 0.216 13.657 -0.3565 0.4421 -0.4144 43721TIP3 H1 2062 10.846 0.121 13.653 0.5491 0.2706 1.0328 43721TIP3 H2 2063 10.910 0.238 13.583 -1.3072 -0.0322 -1.2937 43722TIP3 OH2 2064 0.024 11.741 3.580 0.2676 0.1279 0.3103 43722TIP3 H1 2065 12.095 11.793 3.519 1.3543 1.8012 0.7370 43722TIP3 H2 2066 12.086 11.713 3.648 -0.9750 -1.7758 -1.4541 43723TIP3 OH2 2067 9.951 1.355 13.196 -0.0597 -0.1038 -0.0837 43723TIP3 H1 2068 10.029 1.395 13.158 -0.1302 0.6883 0.5817 43723TIP3 H2 2069 9.944 1.270 13.152 0.8949 0.0216 -0.5046 43724TIP3 OH2 2070 7.819 11.042 11.693 0.5773 -0.4526 -0.0814 43724TIP3 H1 2071 7.788 11.061 11.604 -0.0904 0.6824 0.3677 43724TIP3 H2 2072 7.895 11.099 11.705 -0.5618 0.9666 0.7658 43725TIP3 OH2 2073 9.074 8.673 15.316 -0.1769 0.1466 -0.2953 43725TIP3 H1 2074 9.111 8.756 15.287 -0.9167 0.6972 0.2850 43725TIP3 H2 2075 9.123 8.651 15.395 0.4980 -0.3368 -0.8427 43726TIP3 OH2 2076 3.682 3.752 4.244 0.1141 0.1172 0.2528 43726TIP3 H1 2077 3.602 3.773 4.195 -1.2986 -2.2485 1.3294 43726TIP3 H2 2078 3.725 3.685 4.191 0.5540 0.2270 0.4676 43727TIP3 OH2 2079 7.683 0.195 11.159 -0.1416 -0.6780 0.2511 43727TIP3 H1 2080 7.609 0.164 11.108 -0.2147 0.1393 -0.1573 43727TIP3 H2 2081 7.759 0.149 11.123 -0.1499 0.0923 -0.8019 43728TIP3 OH2 2082 5.768 11.926 2.231 -0.0249 -0.7273 0.7308 43728TIP3 H1 2083 5.769 12.022 2.233 2.0883 -0.6593 -0.3069 43728TIP3 H2 2084 5.684 11.902 2.270 -1.6591 1.5735 -1.0747 43729TIP3 OH2 2085 11.195 8.063 14.698 -0.0009 -0.5394 0.3094 43729TIP3 H1 2086 11.199 8.062 14.603 -0.5642 -0.4737 0.2816 43729TIP3 H2 2087 11.205 7.972 14.724 2.4887 -0.3285 0.3105 43730TIP3 OH2 2088 3.040 8.583 3.933 -0.0035 -1.2067 0.6580 43730TIP3 H1 2089 3.092 8.542 3.863 -0.6396 -0.4761 -0.2780 43730TIP3 H2 2090 3.105 8.621 3.992 0.6372 1.3783 -1.4978 43731TIP3 OH2 2091 10.435 10.639 11.301 -0.3258 0.3715 0.1332 43731TIP3 H1 2092 10.407 10.731 11.301 -0.8661 0.2142 1.1263 43731TIP3 H2 2093 10.470 10.625 11.213 -4.3940 0.2951 -1.7159 43732TIP3 OH2 2094 0.992 9.705 3.472 0.2446 -0.1964 0.5923 43732TIP3 H1 2095 0.911 9.745 3.441 0.8877 0.5613 -0.1735 43732TIP3 H2 2096 0.964 9.623 3.514 -0.9497 0.3103 0.8207 43733TIP3 OH2 2097 7.905 9.905 13.663 -0.0839 -0.2809 0.3884 43733TIP3 H1 2098 7.898 9.844 13.737 0.9751 -0.1434 0.6172 43733TIP3 H2 2099 7.960 9.860 13.600 0.1082 0.1427 0.2505 43734TIP3 OH2 2100 11.707 8.347 9.944 -0.9829 -0.4385 0.4291 43734TIP3 H1 2101 11.749 8.262 9.930 -1.4346 -0.6606 0.3927 43734TIP3 H2 2102 11.777 8.411 9.934 -0.3199 -0.8916 1.9022 43735TIP3 OH2 2103 3.356 3.677 11.118 -0.5285 0.4250 -0.1141 43735TIP3 H1 2104 3.390 3.698 11.031 -1.8770 0.9035 -0.5444 43735TIP3 H2 2105 3.403 3.597 11.143 -0.4713 0.0007 -1.4936 43736TIP3 OH2 2106 8.616 0.586 11.015 0.6370 -0.6502 -0.2688 43736TIP3 H1 2107 8.555 0.587 10.941 2.1527 -1.4116 -1.5894 43736TIP3 H2 2108 8.565 0.620 11.089 -0.6789 0.9609 -1.8437 43737TIP3 OH2 2109 1.807 5.789 13.453 -0.6805 0.5067 0.0877 43737TIP3 H1 2110 1.733 5.731 13.469 0.7571 -1.8237 -1.2296 43737TIP3 H2 2111 1.811 5.798 13.358 0.3722 1.0705 0.1735 43738TIP3 OH2 2112 5.151 11.033 3.699 -0.6683 -0.0761 -0.3131 43738TIP3 H1 2113 5.237 11.069 3.720 -0.3610 -0.5683 -0.7216 43738TIP3 H2 2114 5.146 11.039 3.604 -1.1121 0.0048 -0.2850 43739TIP3 OH2 2115 8.632 8.283 1.033 -0.5414 -0.0803 0.4332 43739TIP3 H1 2116 8.716 8.305 1.073 0.1416 -1.1788 -0.3303 43739TIP3 H2 2117 8.633 8.327 0.948 -0.5101 -0.4896 0.2165 43740TIP3 OH2 2118 6.214 9.769 10.700 -0.1294 -0.2556 0.7091 43740TIP3 H1 2119 6.213 9.744 10.607 1.0147 -1.0187 0.8687 43740TIP3 H2 2120 6.189 9.861 10.701 -2.0986 -0.7239 -0.1586 43741TIP3 OH2 2121 6.249 1.067 11.969 -0.4790 0.2244 0.6182 43741TIP3 H1 2122 6.236 1.158 11.995 0.7492 1.2055 -1.8407 43741TIP3 H2 2123 6.179 1.050 11.905 0.1229 -0.0725 0.0292 43742TIP3 OH2 2124 4.221 9.253 6.166 -0.6467 0.3612 -0.6702 43742TIP3 H1 2125 4.157 9.187 6.140 -0.3323 -0.0965 -0.3132 43742TIP3 H2 2126 4.175 9.336 6.160 -1.0758 0.1013 -1.0426 43743TIP3 OH2 2127 3.698 0.027 12.743 0.3363 0.1641 0.1192 43743TIP3 H1 2128 3.778 0.067 12.776 1.5640 -2.0853 0.0944 43743TIP3 H2 2129 3.665 12.099 12.818 -0.8317 0.6605 -0.0266 43744TIP3 OH2 2130 10.119 10.745 9.618 -0.8666 0.3313 0.5919 43744TIP3 H1 2131 10.037 10.776 9.579 0.2359 0.6047 -1.6702 43744TIP3 H2 2132 10.162 10.824 9.650 -0.4326 0.5316 -0.4291 43745TIP3 OH2 2133 9.598 0.098 12.623 0.0668 0.0573 -0.0883 43745TIP3 H1 2134 9.505 0.077 12.632 0.4603 -1.6669 0.3948 43745TIP3 H2 2135 9.616 0.085 12.530 0.3231 -2.1264 0.2052 43746TIP3 OH2 2136 2.381 10.322 4.837 0.3486 -0.0796 0.4602 43746TIP3 H1 2137 2.377 10.397 4.778 -0.3278 0.3592 1.0520 43746TIP3 H2 2138 2.289 10.299 4.852 0.5388 -0.6971 0.7111 43747TIP3 OH2 2139 7.332 4.324 4.624 0.0441 0.7420 0.4289 43747TIP3 H1 2140 7.253 4.270 4.632 0.9872 -0.6226 0.9626 43747TIP3 H2 2141 7.303 4.402 4.577 -1.0283 -1.0172 -2.0604 43748TIP3 OH2 2142 3.825 7.749 3.825 -0.4618 -0.1183 -0.0746 43748TIP3 H1 2143 3.870 7.781 3.747 -2.1671 3.5795 0.2456 43748TIP3 H2 2144 3.870 7.790 3.899 -0.5303 -1.4160 0.7279 43749TIP3 OH2 2145 3.354 10.183 0.013 0.2210 0.2883 -0.3045 43749TIP3 H1 2146 3.376 10.271 15.443 -0.7320 -0.1374 -2.3427 43749TIP3 H2 2147 3.437 10.148 0.046 0.8200 1.5803 -0.3726 43750TIP3 OH2 2148 9.322 6.809 0.729 0.3079 -0.0431 -0.0654 43750TIP3 H1 2149 9.323 6.778 0.820 1.4347 2.1469 0.7565 43750TIP3 H2 2150 9.245 6.865 0.724 -1.6078 -2.6042 -1.4794 43751TIP3 OH2 2151 6.300 11.091 11.859 -0.0520 0.0788 -0.2459 43751TIP3 H1 2152 6.276 11.147 11.786 -1.9709 0.8868 0.9208 43751TIP3 H2 2153 6.368 11.034 11.824 -2.2366 -0.9348 -3.2427 43752TIP3 OH2 2154 9.544 0.886 12.632 -0.0832 0.9293 0.1339 43752TIP3 H1 2155 9.544 0.981 12.639 1.1073 0.8603 2.0301 43752TIP3 H2 2156 9.619 0.866 12.576 -0.7366 1.1112 -0.8195 43753TIP3 OH2 2157 6.511 0.349 0.594 -0.0151 -0.0342 0.4794 43753TIP3 H1 2158 6.467 0.274 0.555 -0.5343 0.8386 -0.6870 43753TIP3 H2 2159 6.492 0.422 0.535 2.2222 0.5973 0.4300 43754TIP3 OH2 2160 0.832 10.355 9.428 -0.3772 0.0067 0.5937 43754TIP3 H1 2161 0.850 10.280 9.372 -2.7674 -1.5404 1.7113 43754TIP3 H2 2162 0.845 10.322 9.517 -2.2978 0.5770 1.1401 43755TIP3 OH2 2163 6.075 10.852 10.942 0.2748 0.1317 0.2031 43755TIP3 H1 2164 6.117 10.913 10.882 -0.2344 -0.7613 -1.1096 43755TIP3 H2 2165 6.147 10.812 10.991 0.6096 1.7468 1.0906 43756TIP3 OH2 2166 9.567 0.297 14.908 -0.3767 0.1221 0.0262 43756TIP3 H1 2167 9.517 0.216 14.898 -0.0984 -0.0452 -0.0225 43756TIP3 H2 2168 9.521 0.346 14.976 1.2252 -1.4688 2.4030 43757TIP3 OH2 2169 4.967 2.925 2.954 -0.5387 0.4574 0.2102 43757TIP3 H1 2170 4.990 2.836 2.980 -0.9560 0.2510 -0.1023 43757TIP3 H2 2171 5.028 2.981 3.001 -0.3598 0.0113 0.5121 43758TIP3 OH2 2172 5.402 3.728 10.128 0.3144 0.4866 -0.0030 43758TIP3 H1 2173 5.367 3.728 10.217 -0.3885 0.1857 -0.2681 43758TIP3 H2 2174 5.494 3.704 10.138 -0.6618 -3.9512 0.3510 43759TIP3 OH2 2175 2.960 3.459 12.037 0.0795 0.1355 0.4774 43759TIP3 H1 2176 2.915 3.539 12.009 -0.5683 -0.8558 -1.5127 43759TIP3 H2 2177 3.014 3.434 11.962 -0.8645 -2.0820 0.4533 43760TIP3 OH2 2178 6.849 1.898 0.669 0.4510 0.6570 -0.3304 43760TIP3 H1 2179 6.819 1.911 0.759 -0.2564 0.6054 -0.5527 43760TIP3 H2 2180 6.923 1.958 0.659 -1.7704 3.5259 -0.8629 43761TIP3 OH2 2181 4.296 3.381 2.980 -0.0059 0.2469 -0.5308 43761TIP3 H1 2182 4.308 3.453 3.042 1.0659 -0.4537 0.1038 43761TIP3 H2 2183 4.259 3.310 3.032 1.1301 -0.4293 -0.5961 43762TIP3 OH2 2184 5.840 8.772 14.683 0.0162 -0.2337 -0.3798 43762TIP3 H1 2185 5.845 8.837 14.753 -0.7755 -0.4372 -0.1182 43762TIP3 H2 2186 5.899 8.702 14.711 0.9926 0.4324 -0.7413 43763TIP3 OH2 2187 7.019 3.171 12.568 0.2326 -0.0964 -0.0525 43763TIP3 H1 2188 7.045 3.090 12.613 -1.5062 -1.2697 -1.0482 43763TIP3 H2 2189 6.957 3.213 12.627 0.7489 0.2776 0.2369 43764TIP3 OH2 2190 1.157 4.450 5.112 -0.5146 -0.2900 0.1129 43764TIP3 H1 2191 1.149 4.401 5.030 0.4604 2.3133 -1.6652 43764TIP3 H2 2192 1.243 4.427 5.145 -0.6136 -0.7992 0.0223 43765TIP3 OH2 2193 5.011 5.068 0.562 0.1701 0.0047 0.1284 43765TIP3 H1 2194 4.963 4.995 0.601 -1.4087 -1.7864 -4.5481 43765TIP3 H2 2195 4.943 5.123 0.523 1.5949 -0.1996 -2.8624 43766TIP3 OH2 2196 8.598 1.196 2.835 0.2833 -0.9994 -0.6753 43766TIP3 H1 2197 8.555 1.255 2.772 1.8361 -0.3089 -1.1338 43766TIP3 H2 2198 8.626 1.121 2.782 -1.6677 -2.1992 -0.0951 43767TIP3 OH2 2199 11.922 9.488 11.451 -0.4319 -0.5844 -0.4594 43767TIP3 H1 2200 11.977 9.506 11.527 -1.4067 0.3314 0.0480 43767TIP3 H2 2201 11.977 9.513 11.376 0.3478 -1.0194 -0.0508 43768TIP3 OH2 2202 2.333 8.789 1.695 -0.4367 0.1277 0.2116 43768TIP3 H1 2203 2.375 8.787 1.609 0.2606 -0.7243 0.5528 43768TIP3 H2 2204 2.386 8.730 1.749 -1.5365 -0.2483 0.9172 43769TIP3 OH2 2205 1.779 2.516 14.910 -0.5765 -0.3651 -0.6989 43769TIP3 H1 2206 1.692 2.479 14.926 -1.0920 1.7477 2.1087 43769TIP3 H2 2207 1.763 2.597 14.862 -0.0131 -0.6437 -1.3762 43770TIP3 OH2 2208 4.848 3.793 2.162 0.1967 0.2616 0.1304 43770TIP3 H1 2209 4.920 3.733 2.182 0.3844 -0.1055 -1.5318 43770TIP3 H2 2210 4.872 3.875 2.207 -0.1276 -0.8876 2.5317 43771TIP3 OH2 2211 9.533 8.056 14.650 0.5985 0.0058 0.0536 43771TIP3 H1 2212 9.519 7.966 14.677 0.9614 0.3507 1.4990 43771TIP3 H2 2213 9.445 8.092 14.640 0.3840 0.2321 2.2239 43772TIP3 OH2 2214 10.598 6.067 0.825 -0.1498 0.2640 0.8127 43772TIP3 H1 2215 10.551 6.148 0.806 -0.1266 0.9471 3.2696 43772TIP3 H2 2216 10.690 6.089 0.810 -0.2587 0.2167 0.0421 43773TIP3 OH2 2217 6.615 1.289 5.287 -0.4313 -0.0161 -0.0767 43773TIP3 H1 2218 6.614 1.371 5.237 -2.5039 -0.5112 -0.9809 43773TIP3 H2 2219 6.522 1.265 5.294 0.1754 -2.8413 -0.7742 43774TIP3 OH2 2220 9.336 0.476 2.687 -0.0377 -0.2718 -0.1639 43774TIP3 H1 2221 9.309 0.499 2.598 -1.2689 -0.4511 0.1345 43774TIP3 H2 2222 9.408 0.414 2.675 0.6743 0.6932 -1.0072 43775TIP3 OH2 2223 4.507 6.808 12.726 0.1761 -0.4412 0.0030 43775TIP3 H1 2224 4.538 6.756 12.652 1.3392 0.9002 -0.5139 43775TIP3 H2 2225 4.575 6.874 12.738 -1.2347 0.9675 0.5941 43776TIP3 OH2 2226 2.691 4.087 11.597 0.1844 0.2828 -0.1394 43776TIP3 H1 2227 2.675 4.033 11.674 0.3591 -0.0062 -0.3043 43776TIP3 H2 2228 2.631 4.161 11.607 -0.9889 -0.5644 -0.5405 43777TIP3 OH2 2229 10.267 9.828 2.338 -0.4558 0.5763 -1.2692 43777TIP3 H1 2230 10.194 9.879 2.302 -0.2531 0.5592 -1.7075 43777TIP3 H2 2231 10.263 9.844 2.432 -0.3784 1.4187 -1.4050 43778TIP3 OH2 2232 5.381 5.141 11.957 0.3710 0.4400 -0.5067 43778TIP3 H1 2233 5.422 5.062 11.923 -0.2147 0.0025 -0.2046 43778TIP3 H2 2234 5.332 5.176 11.882 -0.4141 -0.1850 -0.2911 43779TIP3 OH2 2235 11.309 8.115 3.833 0.2170 -0.3783 0.3851 43779TIP3 H1 2236 11.322 8.048 3.901 1.3390 -0.9359 -0.3574 43779TIP3 H2 2237 11.378 8.098 3.769 -0.0674 0.9183 -0.2887 43780TIP3 OH2 2238 6.847 1.754 3.818 -0.2105 0.2266 -0.2466 43780TIP3 H1 2239 6.902 1.676 3.809 -0.3530 0.0617 0.2805 43780TIP3 H2 2240 6.839 1.789 3.729 -0.4387 -0.5565 -0.5335 43781TIP3 OH2 2241 5.966 3.684 3.759 -0.3777 -0.2368 0.0568 43781TIP3 H1 2242 5.955 3.779 3.767 -0.0527 -0.1605 -0.3668 43781TIP3 H2 2243 5.886 3.654 3.715 -0.7105 -0.2327 0.6442 43782TIP3 OH2 2244 0.046 8.001 2.962 -0.3577 0.0351 -0.0395 43782TIP3 H1 2245 0.119 7.978 3.021 0.1729 -0.3595 -0.8352 43782TIP3 H2 2246 0.081 7.987 2.874 -1.3488 0.0030 -0.4403 43783TIP3 OH2 2247 3.930 3.525 14.154 0.4988 0.2146 0.0017 43783TIP3 H1 2248 3.940 3.613 14.116 -3.8455 2.4830 3.1524 43783TIP3 H2 2249 3.894 3.472 14.083 0.1037 1.9568 -1.1664 43784TIP3 OH2 2250 5.059 11.463 11.761 0.1714 -0.3076 -0.1561 43784TIP3 H1 2251 5.007 11.535 11.723 -0.1270 -0.4017 0.0681 43784TIP3 H2 2252 4.997 11.415 11.816 1.4934 2.5518 4.3852 43785TIP3 OH2 2253 11.634 6.128 15.016 -0.1154 0.1436 0.2751 43785TIP3 H1 2254 11.600 6.080 15.092 -1.5766 3.4299 1.8771 43785TIP3 H2 2255 11.727 6.141 15.036 0.0313 -0.8989 0.3652 43786TIP3 OH2 2256 11.068 8.901 9.431 0.0222 -0.4948 0.0568 43786TIP3 H1 2257 11.019 8.916 9.512 -2.0116 -0.3862 -1.1181 43786TIP3 H2 2258 11.048 8.810 9.408 0.3668 -0.4459 -0.4483 43787TIP3 OH2 2259 7.128 7.743 2.553 0.1115 0.3855 -0.0093 43787TIP3 H1 2260 7.066 7.710 2.487 -0.2686 1.4965 -0.2239 43787TIP3 H2 2261 7.103 7.834 2.567 0.9843 0.5276 0.7569 43788TIP3 OH2 2262 6.819 5.545 10.683 0.5995 -0.4064 0.0214 43788TIP3 H1 2263 6.791 5.521 10.595 0.2123 1.4746 -0.4029 43788TIP3 H2 2264 6.872 5.624 10.671 1.8383 -0.9890 1.3293 43789TIP3 OH2 2265 8.362 9.125 13.329 0.4278 0.2578 0.3440 43789TIP3 H1 2266 8.414 9.045 13.328 0.6879 0.4272 0.2181 43789TIP3 H2 2267 8.425 9.195 13.312 0.1777 0.4754 0.3018 43790TIP3 OH2 2268 9.858 9.008 11.666 -0.0237 -0.4798 0.1038 43790TIP3 H1 2269 9.906 9.010 11.749 0.2765 -0.1362 -0.0755 43790TIP3 H2 2270 9.909 9.064 11.608 1.0604 -2.5139 -1.0067 43791TIP3 OH2 2271 11.830 3.752 13.862 -0.1220 -0.1202 -0.3635 43791TIP3 H1 2272 11.815 3.728 13.954 -0.6134 0.0797 -0.3888 43791TIP3 H2 2273 11.873 3.676 13.824 -0.0727 -0.2722 -0.0056 43792TIP3 OH2 2274 10.621 5.269 1.145 0.2463 0.2455 -0.0896 43792TIP3 H1 2275 10.673 5.349 1.140 -1.9873 1.8450 0.5652 43792TIP3 H2 2276 10.544 5.293 1.197 -0.3584 -2.4446 0.4544 43793TIP3 OH2 2277 7.399 0.021 2.052 0.7451 0.1025 -0.2676 43793TIP3 H1 2278 7.429 12.065 2.009 2.5321 -0.1951 1.3639 43793TIP3 H2 2279 7.455 0.029 2.129 0.0613 2.5037 0.0682 43794TIP3 OH2 2280 2.934 11.212 15.454 0.1509 -0.1013 0.4733 43794TIP3 H1 2281 2.863 11.159 0.029 0.1218 -0.9344 -0.7739 43794TIP3 H2 2282 3.005 11.204 0.057 -0.9067 0.9287 1.8605 43795TIP3 OH2 2283 0.624 8.416 6.240 -0.0221 -0.5362 0.0834 43795TIP3 H1 2284 0.718 8.420 6.257 -0.0280 2.2972 -0.0764 43795TIP3 H2 2285 0.605 8.495 6.190 -2.2786 -1.7863 -1.2148 43796TIP3 OH2 2286 9.680 10.998 3.952 -0.4644 -0.3576 -0.1825 43796TIP3 H1 2287 9.681 10.956 3.866 0.6852 0.1468 -0.4426 43796TIP3 H2 2288 9.747 11.066 3.946 0.9347 -1.4863 1.6879 43797TIP3 OH2 2289 0.762 7.312 14.516 -0.4016 0.2248 -0.3254 43797TIP3 H1 2290 0.675 7.303 14.554 -1.4356 1.3788 -2.2541 43797TIP3 H2 2291 0.821 7.315 14.591 -2.0472 -0.2389 1.0432 43798TIP3 OH2 2292 2.291 5.360 3.742 0.1385 0.7104 0.6196 43798TIP3 H1 2293 2.371 5.322 3.779 -1.3577 -1.5289 1.7601 43798TIP3 H2 2294 2.289 5.327 3.652 0.5980 0.9982 0.4951 43799TIP3 OH2 2295 1.834 11.715 2.671 -0.5336 -0.2397 0.3145 43799TIP3 H1 2296 1.843 11.622 2.688 -2.3177 -0.7552 -1.1849 43799TIP3 H2 2297 1.834 11.756 2.757 -0.9520 -1.7568 1.0646 43800TIP3 OH2 2298 4.754 1.248 11.761 -0.1403 0.0101 0.5389 43800TIP3 H1 2299 4.830 1.193 11.740 -0.2312 0.0349 0.1339 43800TIP3 H2 2300 4.763 1.324 11.702 -1.4728 -0.8579 -0.8572 43801TIP3 OH2 2301 10.400 8.041 5.052 0.0378 -0.0961 -0.6707 43801TIP3 H1 2302 10.312 8.005 5.049 -0.4268 0.8433 0.5555 43801TIP3 H2 2303 10.432 8.019 5.140 0.3497 1.0236 -0.4820 43802TIP3 OH2 2304 6.006 6.815 10.289 -0.0102 -0.1520 0.2715 43802TIP3 H1 2305 6.024 6.738 10.343 0.3561 -0.0994 0.2199 43802TIP3 H2 2306 6.067 6.809 10.216 0.2817 0.3873 0.4665 43803TIP3 OH2 2307 1.328 4.750 12.724 -0.6676 -0.0739 -0.4634 43803TIP3 H1 2308 1.390 4.776 12.656 0.5722 0.9170 0.9491 43803TIP3 H2 2309 1.323 4.655 12.717 0.1907 -0.0749 -1.3266 43804TIP3 OH2 2310 3.601 6.081 1.091 0.5071 -0.6575 0.1755 43804TIP3 H1 2311 3.556 6.000 1.066 2.4794 -1.4096 -1.1519 43804TIP3 H2 2312 3.680 6.051 1.137 -0.0345 0.6131 2.0761 43805TIP3 OH2 2313 0.698 11.218 5.157 0.3260 -0.3674 -0.0701 43805TIP3 H1 2314 0.688 11.124 5.176 -2.2487 0.0072 0.8497 43805TIP3 H2 2315 0.674 11.226 5.065 -0.1361 -0.5397 0.0312 43806TIP3 OH2 2316 6.774 11.468 14.493 0.0804 0.0665 0.4888 43806TIP3 H1 2317 6.768 11.395 14.431 -2.0027 0.4979 0.1064 43806TIP3 H2 2318 6.800 11.427 14.576 -1.2375 -1.1928 0.3273 43807TIP3 OH2 2319 0.521 6.170 1.013 -0.4721 0.0506 0.4082 43807TIP3 H1 2320 0.518 6.263 0.990 1.7755 0.4550 1.5405 43807TIP3 H2 2321 0.613 6.146 1.005 -0.7940 -1.7331 1.5418 43808TIP3 OH2 2322 11.054 11.236 2.223 -0.2938 0.0990 0.2538 43808TIP3 H1 2323 11.121 11.209 2.160 -0.9243 -0.9539 0.0202 43808TIP3 H2 2324 11.000 11.159 2.235 -2.2463 1.2731 -0.5488 43809TIP3 OH2 2325 4.947 10.086 10.087 -0.4182 -0.2827 -0.0145 43809TIP3 H1 2326 4.852 10.095 10.092 -0.7466 -3.0960 1.1417 43809TIP3 H2 2327 4.965 10.077 9.994 -1.6519 -2.0459 -0.1453 43810TIP3 OH2 2328 0.537 5.215 13.839 0.2023 -0.7039 0.6355 43810TIP3 H1 2329 0.478 5.289 13.841 0.8269 -0.1975 0.7676 43810TIP3 H2 2330 0.623 5.252 13.858 1.2143 -0.7664 -2.9298 43811TIP3 OH2 2331 10.743 3.468 0.415 0.4036 0.3134 -0.4881 43811TIP3 H1 2332 10.694 3.527 0.473 1.3317 1.0913 -0.4748 43811TIP3 H2 2333 10.756 3.518 0.335 -0.0049 -0.3951 -1.0049 43812TIP3 OH2 2334 4.500 3.174 9.714 -0.0379 0.2315 -0.0711 43812TIP3 H1 2335 4.450 3.124 9.649 -1.1208 -1.8022 2.1797 43812TIP3 H2 2336 4.467 3.263 9.705 -0.8107 -0.1683 -1.6631 43813TIP3 OH2 2337 0.111 10.261 14.536 0.3609 -0.4099 0.2273 43813TIP3 H1 2338 0.072 10.260 14.623 1.5856 -1.6720 0.7959 43813TIP3 H2 2339 0.205 10.258 14.551 0.5872 -1.3389 -1.1214 43814TIP3 OH2 2340 0.778 1.774 10.696 -0.0933 -0.4978 0.2099 43814TIP3 H1 2341 0.774 1.713 10.622 1.8485 -0.7614 0.2754 43814TIP3 H2 2342 0.750 1.858 10.660 1.3529 -0.5001 -0.9793 43815TIP3 OH2 2343 0.078 4.672 0.611 0.2739 0.0646 -0.0265 43815TIP3 H1 2344 0.035 4.689 0.527 0.4528 0.6043 -0.0089 43815TIP3 H2 2345 0.059 4.580 0.628 -0.2145 0.0869 -0.4019 43816TIP3 OH2 2346 8.890 3.311 14.621 -0.1040 -0.4485 -0.2554 43816TIP3 H1 2347 8.960 3.327 14.685 -1.1232 -1.1304 1.0823 43816TIP3 H2 2348 8.912 3.368 14.547 0.5704 1.1548 1.1026 43817TIP3 OH2 2349 7.694 8.468 1.503 -0.0820 -0.0065 -0.1740 43817TIP3 H1 2350 7.609 8.512 1.504 -0.0411 0.1270 1.6501 43817TIP3 H2 2351 7.740 8.506 1.429 -0.7179 1.7252 0.2751 43818TIP3 OH2 2352 5.263 5.904 4.193 -0.1051 -0.4521 -0.4320 43818TIP3 H1 2353 5.168 5.901 4.203 -0.0853 -0.3174 -0.2000 43818TIP3 H2 2354 5.297 5.871 4.276 0.0438 -1.7160 -0.9814 43819TIP3 OH2 2355 3.889 7.859 13.665 0.1971 1.0580 -0.5172 43819TIP3 H1 2356 3.960 7.923 13.659 0.6141 0.7780 0.8907 43819TIP3 H2 2357 3.910 7.794 13.599 1.9267 0.3926 0.6036 43820TIP3 OH2 2358 3.910 1.166 10.993 0.2507 0.3598 0.0160 43820TIP3 H1 2359 3.821 1.131 11.001 0.4174 -0.1461 -0.3175 43820TIP3 H2 2360 3.897 1.259 10.972 -0.1922 0.5797 1.1684 43821TIP3 OH2 2361 10.473 10.741 3.248 0.7161 -0.0549 -0.4757 43821TIP3 H1 2362 10.469 10.737 3.343 0.8583 0.2419 -0.4567 43821TIP3 H2 2363 10.548 10.798 3.229 -0.8125 1.9588 -0.7411 43822TIP3 OH2 2364 4.264 5.249 10.502 0.6141 0.3197 0.4163 43822TIP3 H1 2365 4.216 5.309 10.445 -1.2469 -1.3129 0.1652 43822TIP3 H2 2366 4.350 5.240 10.460 0.8647 2.5628 0.3437 43823TIP3 OH2 2367 6.523 9.999 0.041 0.4948 -0.0947 -0.1454 43823TIP3 H1 2368 6.544 9.931 15.437 -0.9592 -0.4600 -0.2691 43823TIP3 H2 2369 6.512 10.079 15.451 0.2945 -0.1806 -0.2384 43824TIP3 OH2 2370 10.630 6.058 13.259 -0.0029 -0.0429 -0.1461 43824TIP3 H1 2371 10.701 6.112 13.224 1.3512 -0.9172 1.1117 43824TIP3 H2 2372 10.570 6.120 13.299 1.2297 0.6002 0.7718 43825TIP3 OH2 2373 2.017 10.046 6.149 0.2561 0.1046 0.0991 43825TIP3 H1 2374 1.953 9.981 6.180 -1.2454 2.4373 2.2789 43825TIP3 H2 2375 2.093 10.032 6.206 0.2753 -0.3195 -0.0287 43826TIP3 OH2 2376 5.457 3.764 14.300 -0.0551 0.2899 0.2187 43826TIP3 H1 2377 5.515 3.841 14.295 1.0575 -0.5943 -1.5437 43826TIP3 H2 2378 5.459 3.739 14.392 0.0792 1.9731 0.7167 43827TIP3 OH2 2379 3.834 10.571 12.045 -0.2527 0.1511 0.0420 43827TIP3 H1 2380 3.815 10.665 12.048 -1.6233 -0.0524 -1.1138 43827TIP3 H2 2381 3.918 10.566 11.999 -0.7461 0.7661 -0.9578 43828TIP3 OH2 2382 11.923 9.789 12.167 -0.1407 0.2425 -0.0015 43828TIP3 H1 2383 11.907 9.759 12.078 0.8056 -0.7099 0.1287 43828TIP3 H2 2384 11.887 9.721 12.223 -1.3747 1.1709 0.3764 43829TIP3 OH2 2385 1.618 3.007 14.316 0.1927 -0.3861 0.2908 43829TIP3 H1 2386 1.585 2.940 14.376 1.0610 -2.4027 -1.3894 43829TIP3 H2 2387 1.712 3.011 14.333 0.2139 0.1319 0.0792 43830TIP3 OH2 2388 7.975 1.139 4.318 -0.2725 -0.4065 -0.2165 43830TIP3 H1 2389 7.960 1.077 4.247 0.4996 -2.3530 1.2390 43830TIP3 H2 2390 7.920 1.107 4.390 0.7485 0.1144 0.8303 43831TIP3 OH2 2391 11.510 4.700 4.762 0.7340 -0.1191 0.4320 43831TIP3 H1 2392 11.594 4.700 4.807 0.6620 -0.0013 0.5662 43831TIP3 H2 2393 11.502 4.612 4.727 1.6121 0.2917 -0.8864 43832TIP3 OH2 2394 3.365 3.428 14.966 -0.1236 -0.2340 0.4302 43832TIP3 H1 2395 3.455 3.412 14.993 0.0326 1.9126 1.3667 43832TIP3 H2 2396 3.372 3.497 14.900 -1.1227 0.7402 1.2979 43833TIP3 OH2 2397 2.856 7.075 14.605 -0.4659 -0.5620 0.4689 43833TIP3 H1 2398 2.786 7.083 14.541 -1.0614 0.8397 1.2644 43833TIP3 H2 2399 2.884 6.984 14.598 -1.6071 -0.8557 -0.6376 43834TIP3 OH2 2400 7.535 0.681 3.206 -0.0000 0.2095 -0.3547 43834TIP3 H1 2401 7.615 0.693 3.256 0.2375 0.1566 -0.7184 43834TIP3 H2 2402 7.557 0.615 3.141 -1.0266 -1.6097 1.0567 43835TIP3 OH2 2403 10.095 0.601 12.785 0.0181 0.6835 0.3736 43835TIP3 H1 2404 10.046 0.682 12.777 -1.0975 0.0399 0.4904 43835TIP3 H2 2405 10.062 0.545 12.715 0.9025 0.3862 0.1794 43836TIP3 OH2 2406 8.740 1.202 10.646 -0.5622 0.6639 0.6777 43836TIP3 H1 2407 8.742 1.293 10.617 1.0100 0.2073 -0.8346 43836TIP3 H2 2408 8.820 1.192 10.698 0.2583 -0.2436 -0.6691 43837TIP3 OH2 2409 6.653 6.084 11.238 -0.0524 -0.0652 0.1307 43837TIP3 H1 2410 6.677 6.159 11.183 0.3150 -0.4689 -0.2670 43837TIP3 H2 2411 6.724 6.021 11.224 -0.8459 -0.8794 -0.2787 43838TIP3 OH2 2412 9.391 0.249 2.076 -0.3010 0.3051 -0.6025 43838TIP3 H1 2413 9.361 0.267 1.987 0.2239 -1.3631 -1.1514 43838TIP3 H2 2414 9.470 0.196 2.064 0.1970 0.6611 0.8652 43839TIP3 OH2 2415 3.617 0.538 15.252 0.2238 0.2492 -0.1651 43839TIP3 H1 2416 3.625 0.577 15.165 0.3175 1.1437 0.2442 43839TIP3 H2 2417 3.534 0.491 15.249 -0.4619 1.4321 -0.2919 43840TIP3 OH2 2418 8.081 5.522 15.420 0.3753 0.5371 0.2441 43840TIP3 H1 2419 8.070 5.501 0.051 0.4472 2.5272 0.7591 43840TIP3 H2 2420 8.012 5.586 15.401 0.7413 0.6238 -0.9171 43841TIP3 OH2 2421 9.251 0.589 2.925 0.1766 0.5324 0.1474 43841TIP3 H1 2422 9.198 0.662 2.893 -0.2588 0.0206 -0.3216 43841TIP3 H2 2423 9.301 0.560 2.850 0.7210 0.6554 0.4566 43842TIP3 OH2 2424 7.131 10.884 5.247 -0.1045 0.2620 -0.6596 43842TIP3 H1 2425 7.218 10.907 5.215 -0.0436 -0.9298 -1.4080 43842TIP3 H2 2426 7.080 10.965 5.240 1.0901 1.1401 0.3737 43843TIP3 OH2 2427 3.355 1.146 4.283 -0.0712 -0.0431 -0.2394 43843TIP3 H1 2428 3.298 1.182 4.352 -1.3069 -1.2507 -0.5793 43843TIP3 H2 2429 3.403 1.076 4.327 -0.0450 -0.0927 -0.3494 43844TIP3 OH2 2430 1.242 7.761 10.103 0.2658 -0.2570 0.6602 43844TIP3 H1 2431 1.151 7.783 10.123 0.6546 3.0730 -0.6593 43844TIP3 H2 2432 1.242 7.665 10.095 -3.9629 -0.3055 -2.7288 43845TIP3 OH2 2433 3.302 1.867 9.726 -0.1980 -0.6933 -0.0485 43845TIP3 H1 2434 3.267 1.920 9.655 0.0885 -0.0246 0.2958 43845TIP3 H2 2435 3.226 1.820 9.762 -0.7862 0.8168 0.7605 43846TIP3 OH2 2436 4.479 2.513 1.647 -0.1644 0.0751 0.0416 43846TIP3 H1 2437 4.451 2.437 1.699 0.2860 0.3512 0.6968 43846TIP3 H2 2438 4.397 2.550 1.615 -0.4355 -0.2770 0.3084 43847TIP3 OH2 2439 5.178 3.531 13.107 -0.4718 -0.3870 -0.1751 43847TIP3 H1 2440 5.154 3.537 13.015 2.9914 0.4736 -1.1695 43847TIP3 H2 2441 5.163 3.440 13.130 -3.6467 -0.1369 -0.7686 43848TIP3 OH2 2442 1.363 7.792 2.870 -0.4194 0.3103 0.0843 43848TIP3 H1 2443 1.458 7.805 2.871 -0.5058 1.2224 2.7967 43848TIP3 H2 2444 1.327 7.879 2.880 -1.6382 0.0572 -1.5980 43849TIP3 OH2 2445 5.467 11.468 5.421 0.1437 0.0585 0.5880 43849TIP3 H1 2446 5.491 11.554 5.386 0.8919 -0.6792 -0.8501 43849TIP3 H2 2447 5.550 11.432 5.452 -0.2084 -0.0541 1.3972 43850TIP3 OH2 2448 6.974 1.796 3.138 -0.2120 0.6715 0.3201 43850TIP3 H1 2449 6.978 1.739 3.215 1.3313 0.1847 -0.0860 43850TIP3 H2 2450 6.913 1.751 3.079 0.3933 -0.1655 0.3223 43851TIP3 OH2 2451 6.557 4.308 11.557 0.2205 -0.0510 -0.5359 43851TIP3 H1 2452 6.537 4.371 11.626 1.2784 0.2565 -0.4880 43851TIP3 H2 2453 6.485 4.245 11.559 -0.5442 0.8170 -0.1804 43852TIP3 OH2 2454 9.126 0.537 4.616 -0.1745 -0.7166 0.3315 43852TIP3 H1 2455 9.066 0.474 4.577 -1.4932 0.4069 0.5086 43852TIP3 H2 2456 9.090 0.555 4.702 0.7214 -0.4288 0.6569 43853TIP3 OH2 2457 9.364 9.054 13.488 0.2340 -0.7773 -0.6884 43853TIP3 H1 2458 9.414 8.979 13.522 0.5498 0.3169 1.4460 43853TIP3 H2 2459 9.288 9.059 13.545 -0.2285 0.0204 -1.3679 43854TIP3 OH2 2460 2.661 2.771 0.936 0.2579 -0.0560 -0.1750 43854TIP3 H1 2461 2.665 2.861 0.904 -1.1010 0.4521 1.0016 43854TIP3 H2 2462 2.650 2.718 0.857 -0.5070 0.9365 -0.7536 43855TIP3 OH2 2463 2.831 3.111 1.818 0.1330 -0.3982 0.4610 43855TIP3 H1 2464 2.898 3.060 1.772 0.6785 0.8842 -0.2064 43855TIP3 H2 2465 2.770 3.137 1.749 -1.0240 -1.4612 1.0490 43856TIP3 OH2 2466 3.928 5.722 15.194 -0.3908 -0.1736 -0.3387 43856TIP3 H1 2467 3.937 5.692 15.285 0.7023 -1.3075 -0.7959 43856TIP3 H2 2468 3.868 5.659 15.154 -0.6673 0.1728 -0.4740 43857TIP3 OH2 2469 4.229 9.969 4.935 0.3802 0.0106 -0.2867 43857TIP3 H1 2470 4.193 10.056 4.917 -0.2265 -0.4820 -1.6109 43857TIP3 H2 2471 4.160 9.908 4.908 -0.0424 -0.9074 2.4777 43858TIP3 OH2 2472 7.468 4.894 2.442 0.2159 -0.2843 -0.5003 43858TIP3 H1 2473 7.422 4.932 2.368 -0.0592 2.7072 1.0732 43858TIP3 H2 2474 7.558 4.925 2.434 0.6811 -1.5995 -0.6212 43859TIP3 OH2 2475 10.705 4.014 2.230 0.2533 -0.3055 0.5766 43859TIP3 H1 2476 10.635 3.972 2.280 -0.6195 0.4582 0.0361 43859TIP3 H2 2477 10.661 4.085 2.183 1.0135 -1.0544 -1.3677 43860TIP3 OH2 2478 9.303 3.372 13.610 -0.1098 -0.0163 0.5639 43860TIP3 H1 2479 9.281 3.388 13.702 -1.4499 0.0670 0.2426 43860TIP3 H2 2480 9.354 3.448 13.584 -0.0684 0.1515 1.1145 43861TIP3 OH2 2481 2.092 5.454 14.672 0.0361 0.2680 -0.0607 43861TIP3 H1 2482 2.104 5.392 14.744 0.8520 1.4592 0.8688 43861TIP3 H2 2483 2.142 5.531 14.698 -0.0631 0.9238 -1.6868 43862TIP3 OH2 2484 5.592 3.969 15.398 -0.9404 0.2520 -0.4134 43862TIP3 H1 2485 5.536 3.893 15.411 0.6340 -0.9948 -0.5346 43862TIP3 H2 2486 5.548 4.021 15.331 -1.9419 -0.6755 -0.4958 43863TIP3 OH2 2487 7.021 10.054 13.009 -0.1790 0.1834 0.0077 43863TIP3 H1 2488 7.117 10.051 13.004 -0.0730 2.2443 -0.0771 43863TIP3 H2 2489 6.996 9.967 13.040 1.7079 -0.4441 -0.0886 43864TIP3 OH2 2490 7.377 2.153 3.548 -0.4234 0.6747 0.2314 43864TIP3 H1 2491 7.452 2.203 3.581 -0.7741 1.2342 0.1979 43864TIP3 H2 2492 7.362 2.085 3.613 0.9754 -0.3157 -0.4380 43865TIP3 OH2 2493 5.281 6.580 12.408 -0.6712 0.0405 -1.0969 43865TIP3 H1 2494 5.318 6.610 12.325 -0.9318 -2.6335 -2.2491 43865TIP3 H2 2495 5.357 6.548 12.457 -0.9171 -1.8117 -1.8636 43866TIP3 OH2 2496 8.076 1.181 15.370 0.2766 0.7152 0.1558 43866TIP3 H1 2497 8.061 1.182 15.275 -0.2803 -0.4832 0.2128 43866TIP3 H2 2498 7.994 1.149 15.407 1.0333 -0.4155 0.9118 43867TIP3 OH2 2499 4.872 4.252 1.634 0.5179 0.2353 0.5039 43867TIP3 H1 2500 4.938 4.226 1.569 0.1564 1.7572 -0.5276 43867TIP3 H2 2501 4.919 4.249 1.718 0.7548 -2.6059 0.3589 43868TIP3 OH2 2502 4.798 7.753 12.271 0.2955 0.5374 0.9713 43868TIP3 H1 2503 4.796 7.769 12.177 2.8774 0.7720 0.8780 43868TIP3 H2 2504 4.771 7.836 12.311 1.1189 1.0747 0.4313 43869TIP3 OH2 2505 8.018 5.409 14.058 -0.1739 0.4390 0.3023 43869TIP3 H1 2506 8.079 5.451 13.997 -0.9131 1.5520 0.3033 43869TIP3 H2 2507 8.071 5.342 14.101 1.1216 1.5010 0.4459 43870TIP3 OH2 2508 3.368 11.702 4.737 0.1550 -0.1333 -0.0698 43870TIP3 H1 2509 3.413 11.758 4.800 -0.5540 -1.8295 2.0816 43870TIP3 H2 2510 3.282 11.742 4.726 0.8781 1.1456 -1.4190 43871TIP3 OH2 2511 2.383 5.261 1.221 0.5080 0.1620 0.4330 43871TIP3 H1 2512 2.441 5.200 1.267 -0.2776 -0.4791 0.5844 43871TIP3 H2 2513 2.354 5.213 1.143 -1.4448 -0.3165 1.4072 43872TIP3 OH2 2514 10.419 11.265 1.449 -0.4953 0.5385 0.3151 43872TIP3 H1 2515 10.381 11.225 1.371 -2.9604 2.4674 0.3973 43872TIP3 H2 2516 10.441 11.191 1.506 -1.4108 -0.7967 -0.9943 43873TIP3 OH2 2517 4.106 4.023 3.055 0.0250 0.0189 0.2543 43873TIP3 H1 2518 4.156 3.981 2.985 0.7252 0.2002 0.6309 43873TIP3 H2 2519 4.021 4.042 3.016 0.3278 -0.0945 -0.4771 43874TIP3 OH2 2520 0.815 3.075 12.415 -0.3465 -0.2752 0.2912 43874TIP3 H1 2521 0.755 3.146 12.391 0.0833 -0.1851 -0.5528 43874TIP3 H2 2522 0.887 3.119 12.459 -0.1274 -0.1924 -0.1441 43875TIP3 OH2 2523 8.795 5.677 10.680 -0.0780 0.3095 0.4049 43875TIP3 H1 2524 8.791 5.662 10.585 0.4623 1.1344 0.2438 43875TIP3 H2 2525 8.840 5.761 10.689 0.0370 0.1492 1.4041 43876TIP3 OH2 2526 1.222 5.194 14.589 -0.4101 0.1554 0.1605 43876TIP3 H1 2527 1.261 5.135 14.524 0.7496 -0.5881 1.4730 43876TIP3 H2 2528 1.188 5.135 14.657 -1.9357 0.8962 0.0848 43877TIP3 OH2 2529 5.506 6.472 10.385 -0.3494 0.2287 -0.4075 43877TIP3 H1 2530 5.488 6.431 10.469 -1.8644 1.4110 -0.1150 43877TIP3 H2 2531 5.594 6.509 10.395 -0.8311 1.0790 0.9809 43878TIP3 OH2 2532 6.264 10.892 4.441 0.1112 -0.2276 0.4111 43878TIP3 H1 2533 6.183 10.841 4.443 -0.3674 0.4740 -0.4741 43878TIP3 H2 2534 6.312 10.857 4.366 -0.4969 0.9951 -0.5865 43879TIP3 OH2 2535 0.071 1.081 3.544 -0.3532 0.2861 0.0020 43879TIP3 H1 2536 0.115 1.128 3.473 -0.5742 0.1039 -0.2567 43879TIP3 H2 2537 0.004 1.141 3.575 -0.6941 0.1123 -0.3877 43880TIP3 OH2 2538 0.333 10.474 11.636 0.3345 -0.2001 -0.1975 43880TIP3 H1 2539 0.311 10.566 11.642 -1.4446 -0.6201 0.0881 43880TIP3 H2 2540 0.427 10.470 11.656 -0.1282 1.2350 2.5834 43881TIP3 OH2 2541 2.233 11.982 14.293 0.4169 0.4059 -0.0394 43881TIP3 H1 2542 2.140 11.980 14.271 0.4409 -1.1156 -0.0972 43881TIP3 H2 2543 2.278 11.983 14.208 0.4580 -0.6912 -0.0426 43882TIP3 OH2 2544 7.228 7.865 10.640 0.5404 -0.1306 0.0158 43882TIP3 H1 2545 7.289 7.803 10.598 0.7553 -0.0432 0.1944 43882TIP3 H2 2546 7.159 7.809 10.676 0.7641 -0.2734 0.2292 43883TIP3 OH2 2547 1.619 2.634 0.150 0.0239 0.2212 -0.6651 43883TIP3 H1 2548 1.547 2.697 0.155 1.1318 1.6803 -2.1068 43883TIP3 H2 2549 1.622 2.608 0.058 -1.0004 -2.7478 0.0331 43884TIP3 OH2 2550 6.956 8.366 3.226 0.3963 0.3751 0.0377 43884TIP3 H1 2551 6.877 8.391 3.274 -0.2242 1.1303 -1.3018 43884TIP3 H2 2552 6.994 8.294 3.276 -0.9056 0.2901 0.9399 43885TIP3 OH2 2553 6.789 0.179 4.116 0.3847 -0.1878 0.6624 43885TIP3 H1 2554 6.754 0.220 4.194 0.9948 -1.6021 1.7239 43885TIP3 H2 2555 6.722 0.116 4.089 0.8705 -0.8693 1.0249 43886TIP3 OH2 2556 2.166 7.285 14.079 -0.9333 0.0728 0.4091 43886TIP3 H1 2557 2.074 7.288 14.053 -1.1300 0.6367 1.1466 43886TIP3 H2 2558 2.204 7.365 14.044 -0.7270 -0.1364 0.1470 43887TIP3 OH2 2559 10.911 7.259 12.798 -0.0808 0.0754 0.6453 43887TIP3 H1 2560 10.951 7.201 12.733 1.0983 0.7157 0.7766 43887TIP3 H2 2561 10.819 7.264 12.772 -0.0677 -1.3023 0.2375 43888TIP3 OH2 2562 6.210 8.581 10.536 -0.1343 -0.4112 0.4968 43888TIP3 H1 2563 6.253 8.501 10.566 1.1771 -0.8642 -2.3173 43888TIP3 H2 2564 6.277 8.648 10.542 -0.1269 -0.3202 -0.4473 43889TIP3 OH2 2565 8.101 4.548 11.630 0.1253 -0.4346 0.0459 43889TIP3 H1 2566 8.149 4.474 11.593 0.5482 -0.0657 -0.1656 43889TIP3 H2 2567 8.168 4.616 11.641 -0.2457 -0.1005 0.2777 43890TIP3 OH2 2568 0.050 8.666 4.002 -0.2219 0.1737 0.2553 43890TIP3 H1 2569 12.087 8.703 4.021 -0.4331 0.2751 -0.8528 43890TIP3 H2 2570 0.077 8.626 4.085 -0.3558 2.0258 1.2480 43891TIP3 OH2 2571 7.278 11.858 12.391 -0.2420 0.4982 -0.7821 43891TIP3 H1 2572 7.365 11.895 12.406 0.3826 -0.9398 -0.6276 43891TIP3 H2 2573 7.218 11.918 12.434 0.8321 0.5810 0.6719 43892TIP3 OH2 2574 0.587 9.688 1.474 -0.4472 0.0168 -0.5989 43892TIP3 H1 2575 0.672 9.657 1.506 -1.4337 -0.7836 1.3958 43892TIP3 H2 2576 0.564 9.759 1.533 -2.0782 -1.1383 0.2175 43893TIP3 OH2 2577 8.324 7.461 11.868 0.2591 0.3318 0.4606 43893TIP3 H1 2578 8.346 7.401 11.797 2.6999 3.2994 -1.4948 43893TIP3 H2 2579 8.228 7.467 11.865 0.2968 0.8324 -3.0622 43894TIP3 OH2 2580 0.390 4.860 10.281 -0.9522 -0.0505 -0.1643 43894TIP3 H1 2581 0.422 4.812 10.205 0.4388 -1.5986 1.2936 43894TIP3 H2 2582 0.382 4.951 10.251 -1.8940 -0.8555 -2.5169 43895TIP3 OH2 2583 10.521 4.905 2.927 0.4175 0.0375 0.4062 43895TIP3 H1 2584 10.605 4.945 2.906 0.8925 0.1141 2.2660 43895TIP3 H2 2585 10.530 4.877 3.019 0.0132 -3.9722 -0.5942 43896TIP3 OH2 2586 3.042 5.571 13.414 0.4249 -0.2153 0.0843 43896TIP3 H1 2587 3.094 5.521 13.478 0.1430 0.2633 0.6978 43896TIP3 H2 2588 2.956 5.578 13.454 -0.6556 -2.4291 -1.6360 43897TIP3 OH2 2589 4.925 11.953 10.570 -0.0802 -0.5938 -0.4334 43897TIP3 H1 2590 4.963 11.963 10.657 -0.2524 -0.7619 -0.3386 43897TIP3 H2 2591 4.930 11.859 10.552 -1.1851 -0.7357 -0.0820 43898TIP3 OH2 2592 1.270 9.202 1.998 -0.0078 0.3359 -0.1584 43898TIP3 H1 2593 1.225 9.138 2.054 0.4678 1.4187 1.5321 43898TIP3 H2 2594 1.206 9.271 1.984 -1.0017 -1.0296 -3.1239 43899TIP3 OH2 2595 5.364 11.393 9.472 -0.0447 0.2427 -0.2016 43899TIP3 H1 2596 5.442 11.359 9.429 -0.2126 1.5738 -1.6563 43899TIP3 H2 2597 5.364 11.487 9.451 -2.0807 0.2614 -0.3351 43900TIP3 OH2 2598 9.770 3.992 10.750 -0.5427 0.8150 -0.6714 43900TIP3 H1 2599 9.790 4.077 10.788 -0.7166 2.1488 -3.3251 43900TIP3 H2 2600 9.855 3.950 10.739 -0.5657 -0.2081 2.2545 43901TIP3 OH2 2601 8.406 5.092 0.383 -0.1648 -0.8737 -0.2609 43901TIP3 H1 2602 8.357 5.172 0.405 0.4976 -0.9370 1.6433 43901TIP3 H2 2603 8.364 5.060 0.303 -1.6470 0.3851 -0.0533 43902TIP3 OH2 2604 10.101 4.858 2.943 -0.5772 -0.2006 -0.2108 43902TIP3 H1 2605 10.047 4.872 3.021 1.7336 0.4439 1.3953 43902TIP3 H2 2606 10.152 4.780 2.963 -0.1393 -0.1806 -1.2037 43903TIP3 OH2 2607 4.006 1.011 10.780 0.1452 -0.4268 -0.0975 43903TIP3 H1 2608 3.972 1.072 10.845 -0.4043 -2.3154 1.4589 43903TIP3 H2 2609 3.961 0.928 10.798 0.3186 -1.1656 -2.5914 43904TIP3 OH2 2610 11.564 1.869 13.359 -0.9314 0.0477 0.1328 43904TIP3 H1 2611 11.553 1.944 13.417 -0.5330 -0.1955 0.5222 43904TIP3 H2 2612 11.586 1.908 13.274 -0.8114 0.3719 0.3104 43905TIP3 OH2 2613 0.429 6.188 5.662 0.1478 0.1057 0.2941 43905TIP3 H1 2614 0.508 6.149 5.699 -0.4799 -0.8418 0.6871 43905TIP3 H2 2615 0.437 6.281 5.682 1.0270 -0.0151 0.5782 43906TIP3 OH2 2616 10.345 6.683 0.198 -0.1079 0.1083 -0.2228 43906TIP3 H1 2617 10.277 6.716 0.139 -0.9419 -2.1663 -0.6528 43906TIP3 H2 2618 10.427 6.718 0.163 -0.6942 -0.2674 -2.0901 43907TIP3 OH2 2619 11.048 5.750 0.557 -0.2641 0.2001 -0.4709 43907TIP3 H1 2620 11.059 5.808 0.481 -1.7745 -1.3608 -1.9619 43907TIP3 H2 2621 11.138 5.733 0.587 0.6981 -1.5834 -3.8526 43908TIP3 OH2 2622 6.158 10.711 0.353 0.0276 0.1929 -0.1789 43908TIP3 H1 2623 6.189 10.753 0.273 2.8865 0.4864 0.9575 43908TIP3 H2 2624 6.147 10.784 0.415 3.2771 -0.3593 1.2623 43909TIP3 OH2 2625 8.800 0.087 4.988 0.1177 -0.3553 0.0676 43909TIP3 H1 2626 8.849 0.024 4.934 0.5341 0.3958 -0.4433 43909TIP3 H2 2627 8.844 0.083 5.073 -0.1482 -1.0830 0.1850 43910TIP3 OH2 2628 9.244 9.456 13.821 0.1704 -0.4130 0.4319 43910TIP3 H1 2629 9.178 9.388 13.835 0.6078 -0.9785 -0.1880 43910TIP3 H2 2630 9.228 9.519 13.891 1.1992 -2.2578 2.4435 43911TIP3 OH2 2631 2.319 11.104 3.663 0.2300 -0.1698 0.1027 43911TIP3 H1 2632 2.280 11.028 3.707 -1.3168 0.9512 0.7776 43911TIP3 H2 2633 2.340 11.165 3.734 0.6652 0.3854 -0.4866 43912TIP3 OH2 2634 4.893 0.993 1.117 0.1074 0.9150 0.4364 43912TIP3 H1 2635 4.824 0.933 1.089 1.0029 0.2978 -0.5086 43912TIP3 H2 2636 4.878 1.073 1.067 1.6169 -0.1303 -1.8399 43913TIP3 OH2 2637 0.983 9.272 4.222 -0.4780 -0.3430 0.6060 43913TIP3 H1 2638 0.900 9.282 4.175 -0.3973 -0.9627 0.3213 43913TIP3 H2 2639 0.957 9.258 4.314 -0.6645 0.1379 0.6262 43914TIP3 OH2 2640 1.490 3.137 6.093 0.1885 0.2600 0.2668 43914TIP3 H1 2641 1.504 3.072 6.163 1.1141 0.8295 0.6258 43914TIP3 H2 2642 1.442 3.208 6.136 1.5936 1.0484 0.6054 43915TIP3 OH2 2643 7.710 10.406 11.757 -0.1553 0.3305 -0.4385 43915TIP3 H1 2644 7.708 10.314 11.732 0.1975 -0.1016 1.0701 43915TIP3 H2 2645 7.797 10.436 11.729 -0.3577 0.2906 -1.1439 43916TIP3 OH2 2646 4.206 4.670 13.208 0.3908 -0.4261 -0.1697 43916TIP3 H1 2647 4.150 4.637 13.137 -0.7997 3.5361 -1.3458 43916TIP3 H2 2648 4.160 4.748 13.240 2.6643 -0.0641 2.6026 43917TIP3 OH2 2649 9.722 3.260 12.872 -0.1072 0.3276 0.4047 43917TIP3 H1 2650 9.726 3.175 12.917 -0.7612 0.8876 1.5760 43917TIP3 H2 2651 9.754 3.242 12.784 -1.8697 -1.5259 0.0595 43918TIP3 OH2 2652 2.003 7.546 4.640 -0.5173 0.0151 -0.9591 43918TIP3 H1 2653 1.946 7.623 4.646 -0.1180 0.3491 -1.4027 43918TIP3 H2 2654 2.091 7.582 4.626 -0.3884 -0.5389 -1.5998 43919TIP3 OH2 2655 9.120 3.056 5.100 -0.2965 -0.3253 -0.3698 43919TIP3 H1 2656 9.096 3.086 5.187 -0.6295 0.3800 -0.7012 43919TIP3 H2 2657 9.037 3.037 5.057 -0.1649 -0.0747 -0.7421 43920TIP3 OH2 2658 9.103 11.059 4.337 0.1669 0.6353 -0.5242 43920TIP3 H1 2659 9.025 11.057 4.393 0.8273 -0.9926 0.4175 43920TIP3 H2 2660 9.078 11.113 4.262 -1.3441 1.3984 0.4924 43921TIP3 OH2 2661 6.022 6.454 10.748 -0.4699 -0.0064 0.0402 43921TIP3 H1 2662 6.049 6.501 10.827 0.5169 -1.4003 0.5761 43921TIP3 H2 2663 6.095 6.394 10.730 -1.4430 -0.9404 -0.9151 43922TIP3 OH2 2664 10.997 6.820 11.902 0.3482 0.2388 0.5733 43922TIP3 H1 2665 11.078 6.832 11.953 -0.0243 0.0656 1.2113 43922TIP3 H2 2666 10.959 6.908 11.899 0.1021 0.1518 1.0534 43923TIP3 OH2 2667 11.299 0.641 4.437 -0.2220 0.3343 -0.0840 43923TIP3 H1 2668 11.380 0.680 4.470 -0.8395 0.7800 0.9327 43923TIP3 H2 2669 11.312 0.635 4.342 1.3266 -0.3735 0.1422 43924TIP3 OH2 2670 1.804 3.869 11.741 0.2844 0.4628 -0.8572 43924TIP3 H1 2671 1.730 3.898 11.795 -1.4925 0.9547 -3.3764 43924TIP3 H2 2672 1.794 3.918 11.659 3.4100 0.4635 -1.3394 43925TIP3 OH2 2673 6.162 1.489 10.701 0.3928 0.1270 -0.1268 43925TIP3 H1 2674 6.166 1.567 10.755 -0.0815 0.3396 -0.3938 43925TIP3 H2 2675 6.253 1.464 10.687 0.5556 0.8214 -0.3190 43926TIP3 OH2 2676 4.926 3.733 13.467 0.0370 -0.3394 -0.0369 43926TIP3 H1 2677 4.943 3.641 13.486 1.7848 -0.2622 -0.9960 43926TIP3 H2 2678 4.986 3.781 13.523 1.3391 0.0641 -1.6943 43927TIP3 OH2 2679 7.895 7.938 13.356 0.5412 -0.6039 -0.2411 43927TIP3 H1 2680 7.911 7.844 13.366 0.0184 -0.9773 -2.3845 43927TIP3 H2 2681 7.858 7.964 13.440 -0.9309 -2.7057 -0.1408 43928TIP3 OH2 2682 0.225 10.114 13.592 -0.0174 -0.4264 -0.6847 43928TIP3 H1 2683 0.133 10.116 13.563 -0.9396 0.9714 2.0359 43928TIP3 H2 2684 0.225 10.057 13.669 0.9496 1.2681 0.6181 43929TIP3 OH2 2685 6.292 3.089 10.281 0.0800 0.2822 -0.2681 43929TIP3 H1 2686 6.273 3.117 10.371 1.0307 -0.8024 0.2945 43929TIP3 H2 2687 6.270 2.996 10.280 -1.1444 0.5426 -1.5462 43930TIP3 OH2 2688 3.913 4.647 14.505 -0.4869 0.4166 0.2913 43930TIP3 H1 2689 3.910 4.731 14.460 -1.8106 0.1215 -0.2172 43930TIP3 H2 2690 3.851 4.592 14.458 -0.0647 -0.6753 0.9630 43931TIP3 OH2 2691 6.420 2.207 1.554 -0.0869 0.2951 0.1352 43931TIP3 H1 2692 6.420 2.114 1.533 1.5858 -0.4783 3.0214 43931TIP3 H2 2693 6.332 2.223 1.588 -0.2254 -0.3751 0.1099 43932TIP3 OH2 2694 7.198 9.137 13.746 0.2343 0.0413 -0.2986 43932TIP3 H1 2695 7.162 9.078 13.680 1.0609 0.6458 -1.3242 43932TIP3 H2 2696 7.292 9.125 13.740 0.3808 1.0160 -0.0989 43933TIP3 OH2 2697 3.492 9.010 1.149 -0.2828 -0.0019 -0.3006 43933TIP3 H1 2698 3.516 8.922 1.122 -0.8957 0.3719 -2.2274 43933TIP3 H2 2699 3.576 9.054 1.162 0.0268 -0.5832 -0.2940 43934TIP3 OH2 2700 9.976 11.990 0.405 0.2887 0.1629 0.5753 43934TIP3 H1 2701 10.057 11.960 0.364 0.4177 -0.3346 1.1933 43934TIP3 H2 2702 9.950 11.919 0.463 0.1463 0.8842 1.4155 43935TIP3 OH2 2703 9.243 12.027 4.223 0.1850 0.3975 0.3497 43935TIP3 H1 2704 9.312 12.011 4.159 -0.2656 1.3429 -0.4077 43935TIP3 H2 2705 9.280 12.000 4.307 0.7875 -0.8623 -0.3079 43936TIP3 OH2 2706 8.185 1.925 0.881 0.6140 0.2724 0.1024 43936TIP3 H1 2707 8.170 1.831 0.868 -0.0048 -0.0195 2.5745 43936TIP3 H2 2708 8.106 1.957 0.923 0.9960 1.8414 -0.3050 43937TIP3 OH2 2709 6.853 9.314 0.593 0.3926 0.1796 0.0174 43937TIP3 H1 2710 6.932 9.261 0.598 0.5327 0.3479 -0.3646 43937TIP3 H2 2711 6.881 9.395 0.549 -0.1142 0.0032 -0.6505 43938TIP3 OH2 2712 3.619 4.797 13.469 0.0658 -0.1262 -0.5748 43938TIP3 H1 2713 3.615 4.727 13.534 -1.3233 1.2239 0.8844 43938TIP3 H2 2714 3.550 4.775 13.406 -2.6171 1.4712 1.6238 43939TIP3 OH2 2715 5.470 10.946 13.953 -0.0260 0.2865 -0.5500 43939TIP3 H1 2716 5.499 10.902 13.873 1.1726 -0.8784 0.4662 43939TIP3 H2 2717 5.375 10.935 13.953 -0.0286 0.1800 -1.7264 43940TIP3 OH2 2718 9.411 1.558 4.122 0.0195 -0.1263 -0.0816 43940TIP3 H1 2719 9.440 1.644 4.091 -2.1619 0.8423 0.3935 43940TIP3 H2 2720 9.422 1.500 4.047 1.5887 0.5247 -0.3895 43941TIP3 OH2 2721 11.043 0.923 1.429 0.0288 0.2435 -0.2596 43941TIP3 H1 2722 10.955 0.958 1.448 0.7248 0.5366 2.9850 43941TIP3 H2 2723 11.096 1.001 1.413 0.5817 0.4642 2.2981 43942TIP3 OH2 2724 0.827 8.238 4.449 0.2006 0.3244 -0.0217 43942TIP3 H1 2725 0.818 8.196 4.363 -0.2378 -2.2560 1.1971 43942TIP3 H2 2726 0.740 8.273 4.468 0.0314 0.0004 -0.1938 43943TIP3 OH2 2727 9.039 0.984 10.085 0.1401 -0.4035 0.0691 43943TIP3 H1 2728 8.976 0.925 10.127 -0.1272 -0.2749 -0.1480 43943TIP3 H2 2729 9.125 0.951 10.112 -0.0243 -0.4745 0.5057 43944TIP3 OH2 2730 8.044 4.276 9.899 0.1497 0.0121 0.7153 43944TIP3 H1 2731 8.138 4.263 9.885 0.0634 0.1411 0.0122 43944TIP3 H2 2732 8.039 4.347 9.963 0.5135 0.6647 0.0242 43945TIP3 OH2 2733 7.135 9.433 4.584 0.5178 0.3500 0.1645 43945TIP3 H1 2734 7.057 9.390 4.618 1.6244 -1.4294 0.5425 43945TIP3 H2 2735 7.180 9.466 4.662 1.5691 -1.1580 0.2298 43946TIP3 OH2 2736 8.181 4.875 13.618 0.3861 -0.1272 0.3608 43946TIP3 H1 2737 8.091 4.894 13.647 0.4461 1.1511 -0.2230 43946TIP3 H2 2738 8.202 4.947 13.559 2.3233 0.3696 1.5802 43947TIP3 OH2 2739 1.371 9.847 13.170 -0.3109 -0.1905 0.2405 43947TIP3 H1 2740 1.445 9.809 13.122 -1.3245 0.1918 -1.7451 43947TIP3 H2 2741 1.410 9.916 13.223 0.8348 -0.2671 -0.4636 43948TIP3 OH2 2742 10.639 1.455 12.011 0.7244 -0.4013 -0.3556 43948TIP3 H1 2743 10.577 1.526 11.995 -0.7736 -1.2393 1.2616 43948TIP3 H2 2744 10.603 1.381 11.963 0.7775 -0.7364 0.1102 43949TIP3 OH2 2745 1.521 3.276 14.287 -0.2026 0.2679 -0.1623 43949TIP3 H1 2746 1.434 3.268 14.249 -1.6349 1.9675 2.4834 43949TIP3 H2 2747 1.558 3.188 14.281 -1.7916 -0.3495 -1.9325 43950TIP3 OH2 2748 3.395 7.299 5.537 0.6359 0.2432 0.0256 43950TIP3 H1 2749 3.310 7.329 5.569 0.9213 0.8568 0.2308 43950TIP3 H2 2750 3.400 7.333 5.448 -0.4973 -2.1301 -1.0410 43951TIP3 OH2 2751 5.808 9.335 0.146 -0.1633 -0.2150 0.2281 43951TIP3 H1 2752 5.780 9.346 0.055 0.7112 -3.0181 -0.4743 43951TIP3 H2 2753 5.892 9.380 0.151 0.1867 -0.7474 -0.6134 43952TIP3 OH2 2754 10.681 8.557 12.033 0.5034 -0.1636 -0.0027 43952TIP3 H1 2755 10.754 8.517 11.985 1.3119 0.5674 0.5687 43952TIP3 H2 2756 10.712 8.646 12.054 -1.1392 0.7074 -1.0529 43953TIP3 OH2 2757 4.331 1.070 5.142 0.1250 0.1534 -0.3979 43953TIP3 H1 2758 4.404 1.008 5.154 -1.6882 -1.9921 0.3323 43953TIP3 H2 2759 4.337 1.097 5.051 1.5893 -0.2766 -0.4557 43954TIP3 OH2 2760 9.534 0.171 14.341 0.5851 -0.6413 -0.1713 43954TIP3 H1 2761 9.606 0.234 14.334 0.7144 -0.7622 0.0853 43954TIP3 H2 2762 9.495 0.169 14.254 1.1448 -0.8773 -0.4158 43955TIP3 OH2 2763 0.071 10.493 10.508 0.3312 0.3989 0.5738 43955TIP3 H1 2764 0.127 10.496 10.430 0.5854 0.2713 0.7493 43955TIP3 H2 2765 12.114 10.536 10.481 -0.5282 -1.7507 -0.5146 43956TIP3 OH2 2766 2.669 1.634 6.132 -0.1130 -0.4809 0.2151 43956TIP3 H1 2767 2.755 1.632 6.091 0.0194 -0.1548 0.4851 43956TIP3 H2 2768 2.652 1.543 6.156 -1.0786 -1.1051 -2.4218 43957TIP3 OH2 2769 4.670 11.151 13.278 0.8056 -0.2496 0.2480 43957TIP3 H1 2770 4.685 11.137 13.184 0.6301 -2.8023 0.5054 43957TIP3 H2 2771 4.676 11.245 13.290 -0.2518 0.2873 -2.5267 43958TIP3 OH2 2772 6.879 0.832 15.035 -0.2079 0.2655 -0.0606 43958TIP3 H1 2773 6.952 0.822 15.095 0.5201 0.1329 -0.9386 43958TIP3 H2 2774 6.911 0.891 14.967 -0.0189 -1.6693 -1.7668 43959TIP3 OH2 2775 0.187 4.789 0.302 -0.0258 0.3531 -0.9078 43959TIP3 H1 2776 0.281 4.788 0.320 -0.4880 -1.0083 2.0659 43959TIP3 H2 2777 0.164 4.881 0.299 0.8162 0.8214 2.6465 43960TIP3 OH2 2778 11.139 4.978 4.291 -0.4850 0.4473 -0.6973 43960TIP3 H1 2779 11.046 4.961 4.274 -0.7477 -1.4182 1.8529 43960TIP3 H2 2780 11.142 5.070 4.314 -2.0441 0.2321 0.6288 43961TIP3 OH2 2781 10.556 7.057 2.066 0.6443 0.5244 -0.2941 43961TIP3 H1 2782 10.460 7.063 2.064 0.4843 -1.4745 -0.6498 43961TIP3 H2 2783 10.586 7.139 2.027 -0.9010 1.4231 0.3156 43962TIP3 OH2 2784 11.795 0.305 14.837 -0.0072 -0.4693 0.0749 43962TIP3 H1 2785 11.847 0.365 14.784 4.0270 -1.1595 2.8593 43962TIP3 H2 2786 11.786 0.349 14.921 -0.6980 -1.9829 0.8381 43963TIP3 OH2 2787 10.074 4.909 9.835 0.3935 -0.0072 0.3263 43963TIP3 H1 2788 10.053 4.934 9.744 0.4359 2.6426 0.9614 43963TIP3 H2 2789 9.998 4.858 9.863 0.0925 -0.3451 -0.9892 43964TIP3 OH2 2790 1.322 10.480 0.370 -0.1124 -0.2216 0.3450 43964TIP3 H1 2791 1.332 10.415 0.300 1.7558 -0.5282 0.8374 43964TIP3 H2 2792 1.230 10.474 0.395 -0.4275 -1.3023 -0.9299 43965TIP3 OH2 2793 10.748 5.578 2.439 0.3081 -0.2371 -0.0504 43965TIP3 H1 2794 10.827 5.624 2.410 0.2548 0.2815 0.6038 43965TIP3 H2 2795 10.718 5.530 2.362 0.8767 0.1105 -0.4924 43966TIP3 OH2 2796 2.653 0.634 13.107 -0.3081 -0.3194 0.7002 43966TIP3 H1 2797 2.558 0.638 13.102 -0.3577 -1.4244 0.4509 43966TIP3 H2 2798 2.683 0.707 13.053 -1.0119 -0.1301 0.5525 43967TIP3 OH2 2799 3.745 8.693 2.329 -0.3979 0.2201 0.6147 43967TIP3 H1 2800 3.728 8.786 2.347 -2.7128 -0.0470 0.2219 43967TIP3 H2 2801 3.666 8.649 2.359 -0.2259 -1.3738 -1.0835 43968TIP3 OH2 2802 11.690 5.886 1.446 1.0904 0.1880 0.6134 43968TIP3 H1 2803 11.742 5.809 1.470 -1.0381 -1.8468 -0.8512 43968TIP3 H2 2804 11.610 5.877 1.497 0.2985 0.7295 -0.4964 43969TIP3 OH2 2805 10.799 0.042 14.796 0.1364 0.0219 0.2175 43969TIP3 H1 2806 10.834 12.120 14.872 1.9262 -1.4399 -1.3767 43969TIP3 H2 2807 10.876 0.073 14.748 -0.9415 1.1824 -0.8556 43970TIP3 OH2 2808 9.442 1.366 2.328 -0.1121 -0.3573 -0.8415 43970TIP3 H1 2809 9.352 1.339 2.345 -0.0472 0.0534 0.2139 43970TIP3 H2 2810 9.490 1.283 2.320 -0.6594 -0.5827 -1.9231 43971TIP3 OH2 2811 1.469 0.320 4.536 0.4432 0.0700 -0.9147 43971TIP3 H1 2812 1.453 0.246 4.594 -1.5404 -0.1189 -1.6164 43971TIP3 H2 2813 1.444 0.397 4.588 0.7442 0.0953 -0.8046 43972TIP3 OH2 2814 11.604 5.865 1.749 0.4241 0.7671 -0.4289 43972TIP3 H1 2815 11.665 5.938 1.764 -0.4068 1.6590 -1.2731 43972TIP3 H2 2816 11.544 5.868 1.823 0.9498 0.3495 0.0196 43973TIP3 OH2 2817 11.642 2.807 10.680 -0.2131 -0.6273 -0.2570 43973TIP3 H1 2818 11.559 2.807 10.727 -0.3080 1.4752 -0.3128 43973TIP3 H2 2819 11.708 2.788 10.746 -0.5363 0.2054 0.3219 43974TIP3 OH2 2820 10.945 6.573 0.797 0.2160 0.4379 -0.0932 43974TIP3 H1 2821 10.975 6.656 0.759 -0.2624 1.0304 0.7662 43974TIP3 H2 2822 10.987 6.570 0.883 -0.2204 0.0707 0.1103 43975TIP3 OH2 2823 1.387 8.197 12.868 0.1880 -0.5736 -0.3577 43975TIP3 H1 2824 1.413 8.289 12.864 -1.3215 0.0998 2.4312 43975TIP3 H2 2825 1.318 8.189 12.802 -1.9669 1.2628 1.5079 43976TIP3 OH2 2826 3.897 11.953 14.311 -0.0564 -0.2219 -0.4882 43976TIP3 H1 2827 3.914 11.940 14.404 -0.6023 -0.5395 -0.4266 43976TIP3 H2 2828 3.887 11.865 14.275 1.1516 -0.1459 -1.0557 43977TIP3 OH2 2829 2.728 8.699 1.417 0.0801 -0.2681 -0.4465 43977TIP3 H1 2830 2.632 8.699 1.412 0.1064 -0.7692 -1.1280 43977TIP3 H2 2831 2.757 8.723 1.329 0.5851 -0.2436 -0.2789 43978TIP3 OH2 2832 0.671 0.716 14.152 0.1565 -0.8135 -0.1198 43978TIP3 H1 2833 0.744 0.775 14.174 0.0209 -0.6912 0.0024 43978TIP3 H2 2834 0.599 0.775 14.132 -0.1386 -0.9458 0.5392 43979TIP3 OH2 2835 7.292 6.536 5.627 0.0424 -0.0292 0.3671 43979TIP3 H1 2836 7.248 6.547 5.542 -0.3715 -1.9419 0.2928 43979TIP3 H2 2837 7.229 6.568 5.691 0.7722 2.4650 -0.0549 43980TIP3 OH2 2838 1.741 1.270 12.842 -0.0985 -0.4752 0.2506 43980TIP3 H1 2839 1.733 1.176 12.825 0.7797 -0.2882 -1.3549 43980TIP3 H2 2840 1.651 1.299 12.859 -0.5158 -1.4298 -0.2527 43981TIP3 OH2 2841 12.002 1.674 10.486 0.4522 -0.2252 0.2508 43981TIP3 H1 2842 11.947 1.751 10.497 1.3369 0.4430 0.1214 43981TIP3 H2 2843 11.962 1.625 10.414 1.0226 1.1826 -1.0847 43982TIP3 OH2 2844 10.078 11.461 0.703 0.3461 -0.1772 -0.1409 43982TIP3 H1 2845 10.014 11.432 0.638 1.0145 0.2644 -1.0133 43982TIP3 H2 2846 10.041 11.433 0.787 -1.6499 1.2465 -0.4678 43983TIP3 OH2 2847 7.903 6.039 11.363 0.3740 -0.4274 0.0068 43983TIP3 H1 2848 7.889 6.086 11.445 -0.7606 0.6254 -0.7622 43983TIP3 H2 2849 7.907 6.107 11.296 0.2652 -1.3308 -0.9496 43984TIP3 OH2 2850 7.052 6.112 0.363 -0.1008 0.2739 0.7262 43984TIP3 H1 2851 6.986 6.138 0.298 0.4961 0.0163 0.0034 43984TIP3 H2 2852 7.071 6.021 0.342 1.9496 0.8976 -0.3851 43985TIP3 OH2 2853 3.135 8.955 11.704 0.9658 -0.3604 -0.5706 43985TIP3 H1 2854 3.173 8.943 11.617 1.6036 -0.7042 -0.2542 43985TIP3 H2 2855 3.210 8.950 11.763 0.4434 -0.9528 0.0605 43986TIP3 OH2 2856 4.262 0.702 11.009 0.0347 -0.1438 0.1239 43986TIP3 H1 2857 4.180 0.745 11.035 -1.4221 -3.4509 1.6340 43986TIP3 H2 2858 4.234 0.628 10.955 1.9092 -1.7519 1.1993 43987TIP3 OH2 2859 1.945 2.868 13.222 0.4715 -0.0306 0.2205 43987TIP3 H1 2860 2.018 2.859 13.283 -0.6109 0.6028 1.6775 43987TIP3 H2 2861 1.926 2.779 13.194 1.9328 -0.1830 -0.3895 43988TIP3 OH2 2862 1.976 0.223 10.749 0.7668 -0.0366 0.1277 43988TIP3 H1 2863 2.051 0.278 10.771 -0.5737 1.5878 0.8642 43988TIP3 H2 2864 2.012 0.156 10.691 3.0489 -0.1901 1.5842 43989TIP3 OH2 2865 10.687 0.282 11.004 -0.1167 -0.0638 -0.5415 43989TIP3 H1 2866 10.612 0.257 11.059 0.5313 -0.7731 0.0469 43989TIP3 H2 2867 10.757 0.224 11.033 0.7663 0.8465 -0.8325 43990TIP3 OH2 2868 12.044 5.889 0.028 0.0209 -0.1825 0.1137 43990TIP3 H1 2869 12.017 5.801 0.055 1.4985 -1.1187 -1.2447 43990TIP3 H2 2870 11.965 5.928 15.451 -1.2553 0.0012 2.7615 43991TIP3 OH2 2871 10.643 3.578 14.409 0.0327 -0.1308 0.0077 43991TIP3 H1 2872 10.580 3.630 14.459 -1.7729 -2.7515 0.6421 43991TIP3 H2 2873 10.714 3.640 14.389 0.0323 1.5906 4.1865 43992TIP3 OH2 2874 3.511 4.744 1.369 0.2869 -0.7339 0.2209 43992TIP3 H1 2875 3.429 4.697 1.356 0.2568 -0.8607 0.8442 43992TIP3 H2 2876 3.541 4.766 1.280 -1.0977 0.5158 0.0225 43993TIP3 OH2 2877 2.790 9.356 0.383 -0.8898 -0.4110 0.2310 43993TIP3 H1 2878 2.816 9.433 0.434 1.7825 0.1781 -1.7796 43993TIP3 H2 2879 2.854 9.289 0.408 0.9261 0.0973 -2.6250 43994TIP3 OH2 2880 8.434 4.323 0.663 0.5753 -0.4241 -0.5760 43994TIP3 H1 2881 8.390 4.403 0.637 1.8087 0.1266 -1.0198 43994TIP3 H2 2882 8.398 4.255 0.606 -1.7430 -0.5786 0.9345 43995TIP3 OH2 2883 9.551 3.750 15.393 0.2795 -0.0988 -0.1527 43995TIP3 H1 2884 9.467 3.781 15.426 -0.5295 -0.7750 -1.5193 43995TIP3 H2 2885 9.612 3.820 15.414 -0.9464 1.1415 -0.6055 43996TIP3 OH2 2886 1.143 3.442 10.495 -0.1392 0.0941 -0.1346 43996TIP3 H1 2887 1.090 3.378 10.543 0.6560 0.5619 1.4179 43996TIP3 H2 2888 1.209 3.390 10.449 -1.4754 -0.4362 -1.5548 43997TIP3 OH2 2889 1.934 9.536 13.703 0.4856 -0.0457 0.1397 43997TIP3 H1 2890 1.982 9.455 13.687 1.0186 0.1897 0.4720 43997TIP3 H2 2891 2.001 9.605 13.697 -0.2094 0.5319 -1.5651 43998TIP3 OH2 2892 5.945 1.744 13.376 -0.0805 0.5108 -0.5131 43998TIP3 H1 2893 5.948 1.649 13.376 -1.7462 0.4205 -0.2196 43998TIP3 H2 2894 6.028 1.771 13.416 -1.3613 -0.9578 3.6716 43999TIP3 OH2 2895 8.973 10.854 14.855 0.0168 -0.6393 0.1989 43999TIP3 H1 2896 8.967 10.761 14.879 -2.1740 -0.7351 -0.5449 43999TIP3 H2 2897 8.903 10.896 14.905 -1.1904 0.0254 -1.9469 44000TIP3 OH2 2898 8.269 2.857 9.068 0.9393 -0.5302 0.6736 44000TIP3 H1 2899 8.237 2.922 9.006 1.2886 0.0681 1.1130 44000TIP3 H2 2900 8.190 2.813 9.099 0.6120 0.3257 1.0820 44001TIP3 OH2 2901 2.820 5.146 10.133 -0.1173 0.5897 0.0031 44001TIP3 H1 2902 2.738 5.152 10.183 0.4243 2.3228 0.7874 44001TIP3 H2 2903 2.832 5.053 10.118 -1.7797 0.2253 0.6375 44002TIP3 OH2 2904 8.433 3.084 13.152 -0.2461 -0.4368 -0.4132 44002TIP3 H1 2905 8.452 3.152 13.216 0.1980 -0.9229 -0.0169 44002TIP3 H2 2906 8.481 3.110 13.074 -0.5555 0.0084 -0.4575 44003TIP3 OH2 2907 2.914 5.921 9.768 0.3741 0.4169 0.6968 44003TIP3 H1 2908 2.864 5.841 9.785 -1.3423 1.4597 0.7618 44003TIP3 H2 2909 2.938 5.953 9.855 2.3477 -0.7370 0.6469 44004TIP3 OH2 2910 7.789 7.758 1.132 -0.0975 -0.3256 0.8582 44004TIP3 H1 2911 7.757 7.707 1.057 -0.6268 0.0894 0.7880 44004TIP3 H2 2912 7.884 7.749 1.129 0.2429 2.3441 -1.8777 44005TIP3 OH2 2913 8.905 3.478 12.986 0.3814 -0.4163 -0.1115 44005TIP3 H1 2914 8.958 3.406 12.950 2.0314 0.9990 -0.6296 44005TIP3 H2 2915 8.915 3.468 13.081 1.8030 -0.0480 -0.1999 44006TIP3 OH2 2916 6.525 1.160 2.239 0.0119 0.0259 -0.0291 44006TIP3 H1 2917 6.608 1.202 2.214 -0.1677 0.6516 0.3922 44006TIP3 H2 2918 6.459 1.228 2.224 -0.3987 -0.3932 -0.1448 44007TIP3 OH2 2919 10.488 4.518 12.648 0.1088 0.1742 -0.8905 44007TIP3 H1 2920 10.583 4.526 12.633 -0.0432 1.3503 -1.3250 44007TIP3 H2 2921 10.462 4.604 12.681 -0.8160 -0.1406 -0.7770 44008TIP3 OH2 2922 7.571 8.802 13.688 -0.1093 0.3074 0.3385 44008TIP3 H1 2923 7.502 8.737 13.672 -0.2921 0.5248 0.2555 44008TIP3 H2 2924 7.618 8.808 13.605 0.8784 -0.8611 0.7763 44009TIP3 OH2 2925 7.493 9.390 0.626 -0.5635 -0.4073 -0.0317 44009TIP3 H1 2926 7.556 9.424 0.563 0.0169 0.5700 1.0459 44009TIP3 H2 2927 7.537 9.315 0.666 -0.7424 -0.7304 -0.4331 44010TIP3 OH2 2928 1.020 2.703 4.527 0.7494 0.4602 -0.0934 44010TIP3 H1 2929 1.104 2.728 4.566 1.3036 -0.9420 -0.3586 44010TIP3 H2 2930 0.969 2.784 4.529 1.7858 1.1280 0.8713 44011TIP3 OH2 2931 11.494 4.227 11.304 0.3232 -0.1842 -0.4240 44011TIP3 H1 2932 11.541 4.303 11.271 1.7038 -0.6364 0.4105 44011TIP3 H2 2933 11.403 4.240 11.276 1.0942 0.2470 -2.9100 44012TIP3 OH2 2934 6.224 5.778 1.960 0.2145 0.0871 0.7221 44012TIP3 H1 2935 6.252 5.868 1.980 0.8658 0.5261 -1.7914 44012TIP3 H2 2936 6.129 5.785 1.949 0.1475 0.2805 1.3801 44013TIP3 OH2 2937 4.418 4.912 12.920 0.2715 0.4337 0.2264 44013TIP3 H1 2938 4.412 4.865 12.837 0.3536 0.4153 0.2301 44013TIP3 H2 2939 4.345 4.974 12.918 1.0736 1.3797 -0.4524 44014TIP3 OH2 2940 4.257 11.304 11.673 0.3807 -0.3746 0.2590 44014TIP3 H1 2941 4.181 11.253 11.646 -0.1609 -0.0171 1.0598 44014TIP3 H2 2942 4.225 11.394 11.677 0.6441 -0.3104 1.2757 44015TIP3 OH2 2943 5.668 4.044 0.927 0.0562 -0.0228 -0.4507 44015TIP3 H1 2944 5.622 4.102 0.866 2.6278 0.5913 -1.9643 44015TIP3 H2 2945 5.635 4.070 1.013 -2.2320 0.4712 -1.4058 44016TIP3 OH2 2946 6.228 5.492 14.727 -0.2459 -0.8658 -0.2327 44016TIP3 H1 2947 6.197 5.413 14.682 -1.3674 0.1706 -1.3265 44016TIP3 H2 2948 6.152 5.523 14.776 -0.1777 0.1976 -0.7744 44017TIP3 OH2 2949 10.216 3.443 0.834 -0.3160 -0.3286 0.5099 44017TIP3 H1 2950 10.276 3.461 0.905 -0.0433 2.3149 -0.2742 44017TIP3 H2 2951 10.157 3.519 0.832 -1.6719 -1.3390 -0.7413 44018TIP3 OH2 2952 9.990 4.247 12.758 -0.0628 -0.4767 -0.3428 44018TIP3 H1 2953 9.912 4.274 12.806 1.8183 2.5211 1.3423 44018TIP3 H2 2954 10.016 4.164 12.798 -0.3457 0.3679 1.6952 44019TIP3 OH2 2955 6.305 10.617 11.976 -0.4865 -0.2039 0.7853 44019TIP3 H1 2956 6.379 10.669 12.006 -0.3418 -0.2219 0.4593 44019TIP3 H2 2957 6.229 10.674 11.989 -0.3129 0.1406 0.3022 44020TIP3 OH2 2958 0.128 4.662 3.685 0.4578 0.1990 0.6485 44020TIP3 H1 2959 0.069 4.735 3.666 1.2453 1.2882 2.1869 44020TIP3 H2 2960 0.083 4.585 3.650 -1.6152 1.0632 1.2460 44021TIP3 OH2 2961 8.153 11.069 0.978 -0.4089 0.2780 0.1098 44021TIP3 H1 2962 8.208 10.992 0.990 -0.3273 0.4711 1.0112 44021TIP3 H2 2963 8.213 11.143 0.983 -0.2498 0.3800 -2.2077 44022TIP3 OH2 2964 9.602 3.777 4.990 -0.1946 -0.1808 -0.3955 44022TIP3 H1 2965 9.665 3.832 5.035 1.6275 -3.5421 1.5683 44022TIP3 H2 2966 9.543 3.745 5.058 0.2510 -2.4124 -0.9756 44023TIP3 OH2 2967 11.441 0.446 10.099 -0.2123 0.7005 -0.7161 44023TIP3 H1 2968 11.527 0.478 10.125 0.8636 1.5969 -4.7755 44023TIP3 H2 2969 11.394 0.524 10.068 -0.7726 -0.3500 -2.7008 44024TIP3 OH2 2970 8.180 8.558 1.858 0.3811 -0.0779 -0.3809 44024TIP3 H1 2971 8.209 8.512 1.780 4.2839 1.0326 0.2073 44024TIP3 H2 2972 8.134 8.635 1.824 1.9862 0.3820 -1.6476 44025TIP3 OH2 2973 0.203 2.076 12.750 0.4526 0.0632 0.2245 44025TIP3 H1 2974 0.179 2.072 12.658 0.3901 -0.8350 0.2698 44025TIP3 H2 2975 0.121 2.064 12.798 0.6368 -0.6406 0.3833 44026TIP3 OH2 2976 8.980 4.048 12.410 -0.5181 0.0626 -0.1181 44026TIP3 H1 2977 8.935 4.072 12.491 1.2336 0.1173 0.8826 44026TIP3 H2 2978 8.982 3.953 12.411 -1.6543 0.0159 -0.7835 44027TIP3 OH2 2979 11.884 5.824 4.939 0.3085 -0.4557 0.3418 44027TIP3 H1 2980 11.796 5.850 4.914 -0.9291 -3.0966 1.5405 44027TIP3 H2 2981 11.934 5.827 4.857 -1.1257 0.2430 -0.5300 44028TIP3 OH2 2982 0.425 9.453 5.326 0.4205 0.3056 0.3501 44028TIP3 H1 2983 0.499 9.398 5.350 0.1143 0.1674 0.9903 44028TIP3 H2 2984 0.360 9.392 5.291 0.7131 0.4603 -0.4891 44029TIP3 OH2 2985 10.347 8.337 6.081 -0.4598 0.1635 0.5780 44029TIP3 H1 2986 10.350 8.429 6.107 -0.0285 0.4601 -0.4803 44029TIP3 H2 2987 10.407 8.293 6.141 1.5112 1.0461 -0.6288 44030TIP3 OH2 2988 0.918 7.947 0.181 0.2124 0.7838 0.7981 44030TIP3 H1 2989 0.957 7.889 0.116 -0.4288 1.0457 0.1695 44030TIP3 H2 2990 0.859 8.003 0.131 0.7097 1.8866 1.4161 44031TIP3 OH2 2991 0.865 3.656 11.386 -0.2812 0.1183 -0.0699 44031TIP3 H1 2992 0.939 3.601 11.359 -0.2410 0.2797 -0.2975 44031TIP3 H2 2993 0.882 3.677 11.478 0.4535 0.9323 -0.3671 44032TIP3 OH2 2994 2.701 7.109 0.009 0.2223 0.2552 -0.0070 44032TIP3 H1 2995 2.648 7.052 15.414 -1.5376 0.9699 0.8716 44032TIP3 H2 2996 2.721 7.185 15.415 0.1850 0.0629 -0.2862 44033TIP3 OH2 2997 3.586 11.537 15.123 0.4205 -0.0317 -0.1287 44033TIP3 H1 2998 3.596 11.517 15.030 0.8720 -2.0333 0.3023 44033TIP3 H2 2999 3.666 11.504 15.164 0.2514 0.8535 0.9769 44034TIP3 OH2 3000 7.263 3.646 14.571 -0.2306 -0.1105 -0.0229 44034TIP3 H1 3001 7.229 3.660 14.659 0.8046 0.6994 0.2638 44034TIP3 H2 3002 7.313 3.565 14.576 -0.3609 -0.1839 0.0769 44035TIP3 OH2 3003 9.368 1.358 14.623 0.2356 -0.4996 -0.1435 44035TIP3 H1 3004 9.294 1.419 14.625 0.2577 -0.4335 -1.0411 44035TIP3 H2 3005 9.353 1.300 14.698 -0.0569 0.2878 0.4233 44036TIP3 OH2 3006 6.250 7.802 12.549 0.1620 -0.5164 -0.2707 44036TIP3 H1 3007 6.253 7.776 12.641 0.9895 3.0048 0.8635 44036TIP3 H2 3008 6.163 7.774 12.518 -0.5992 -0.7393 1.9307 44037TIP3 OH2 3009 6.651 9.910 11.761 -0.2877 -0.2554 0.1005 44037TIP3 H1 3010 6.615 9.831 11.720 1.1000 -0.8997 0.0891 44037TIP3 H2 3011 6.598 9.981 11.726 -1.3497 -1.1379 -0.1509 44038TIP3 OH2 3012 5.815 2.680 4.828 -0.4783 0.0403 0.0242 44038TIP3 H1 3013 5.849 2.642 4.908 -0.1062 0.8820 0.2798 44038TIP3 H2 3014 5.875 2.752 4.808 -0.4298 -0.3028 -1.1405 44039TIP3 OH2 3015 5.100 11.352 10.903 -0.1147 -0.0243 0.5684 44039TIP3 H1 3016 5.169 11.394 10.851 -0.6959 -0.7183 -0.8114 44039TIP3 H2 3017 5.125 11.260 10.905 0.7308 0.1908 2.9092 44040TIP3 OH2 3018 6.080 4.241 12.223 -0.2900 -0.4198 0.3431 44040TIP3 H1 3019 6.002 4.287 12.193 0.7047 1.3055 0.2415 44040TIP3 H2 3020 6.069 4.152 12.190 -1.4381 0.2014 -1.1142 44041TIP3 OH2 3021 3.930 10.652 9.747 0.9316 0.1071 -0.1054 44041TIP3 H1 3022 3.867 10.723 9.763 0.7554 0.4456 -2.0636 44041TIP3 H2 3023 3.904 10.616 9.662 2.9414 -0.2094 -0.6397 44042TIP3 OH2 3024 11.767 1.114 12.593 0.4596 0.0182 -0.3524 44042TIP3 H1 3025 11.809 1.051 12.653 -1.4032 0.3703 1.4189 44042TIP3 H2 3026 11.708 1.061 12.540 0.8414 -0.0623 -0.7015 44043TIP3 OH2 3027 8.885 8.674 13.570 -0.4523 0.2169 -0.3944 44043TIP3 H1 3028 8.865 8.662 13.663 -1.9869 -2.1286 -0.9160 44043TIP3 H2 3029 8.968 8.721 13.569 -0.4095 0.3595 2.1575 44044TIP3 OH2 3030 7.289 2.867 9.354 -0.0823 0.6839 -0.6505 44044TIP3 H1 3031 7.304 2.827 9.269 -0.0297 0.4821 -0.5467 44044TIP3 H2 3032 7.237 2.945 9.335 -2.1540 -0.6172 -0.6373 44045TIP3 OH2 3033 5.366 2.085 5.167 -0.0535 -0.1332 -0.2527 44045TIP3 H1 3034 5.360 2.001 5.212 -2.3862 0.6481 1.0582 44045TIP3 H2 3035 5.296 2.138 5.205 0.9674 2.2337 -1.4422 44046TIP3 OH2 3036 5.120 2.655 9.506 -0.0462 0.0504 0.3882 44046TIP3 H1 3037 5.200 2.645 9.558 -0.4565 -1.6051 0.7405 44046TIP3 H2 3038 5.121 2.581 9.445 0.0931 1.5730 -1.5706 44047TIP3 OH2 3039 1.166 7.273 14.951 0.1600 0.3272 -0.3592 44047TIP3 H1 3040 1.110 7.241 15.023 1.5432 -2.0361 -0.2230 44047TIP3 H2 3041 1.255 7.259 14.982 0.8468 2.0352 -1.4212 44048TIP3 OH2 3042 5.112 9.677 10.048 0.2468 0.4041 -0.0513 44048TIP3 H1 3043 5.160 9.628 10.114 0.7941 1.0282 0.0268 44048TIP3 H2 3044 5.175 9.742 10.016 -0.6288 1.4587 0.2972 44049TIP3 OH2 3045 8.387 1.038 13.081 -0.0053 -0.5593 0.1440 44049TIP3 H1 3046 8.472 1.043 13.125 -0.0500 -0.1112 0.1858 44049TIP3 H2 3047 8.402 0.980 13.006 0.3468 -0.4677 0.1405 44050TIP3 OH2 3048 7.797 4.833 13.460 0.1668 -0.2879 0.1260 44050TIP3 H1 3049 7.770 4.741 13.467 0.4332 -0.4881 -1.2494 44050TIP3 H2 3050 7.718 4.878 13.430 0.4392 -0.3223 -0.6553 44051TIP3 OH2 3051 8.448 3.005 12.758 0.1292 -0.3248 -0.2005 44051TIP3 H1 3052 8.534 2.971 12.733 -0.4153 -0.0440 -2.7560 44051TIP3 H2 3053 8.437 3.083 12.704 -2.5634 -1.5376 -1.6207 44052TIP3 OH2 3054 0.284 8.812 1.130 -0.0139 -0.2527 0.2001 44052TIP3 H1 3055 0.191 8.836 1.128 -0.3868 -1.6631 -1.3191 44052TIP3 H2 3056 0.315 8.828 1.041 1.1735 0.0431 0.6510 44053TIP3 OH2 3057 11.074 3.084 15.100 -0.6666 0.4182 -0.0656 44053TIP3 H1 3058 11.142 3.124 15.045 -0.3323 -1.2083 -0.9250 44053TIP3 H2 3059 11.073 3.136 15.180 1.5930 0.5186 -0.0396 44054TIP3 OH2 3060 2.445 0.029 1.359 0.1751 0.3078 0.5510 44054TIP3 H1 3061 2.435 12.090 1.431 -0.1682 -3.3087 -2.3461 44054TIP3 H2 3062 2.540 0.035 1.346 0.2035 0.1285 0.6608 44055TIP3 OH2 3063 9.773 12.082 11.165 -0.3236 0.2543 0.1339 44055TIP3 H1 3064 9.703 0.023 11.169 0.1237 0.9131 -1.6025 44055TIP3 H2 3065 9.848 0.007 11.129 0.3105 -0.9749 -0.2553 44056TIP3 OH2 3066 0.434 1.445 11.503 1.0470 0.2497 0.3151 44056TIP3 H1 3067 0.487 1.414 11.576 1.0674 -1.0751 -0.2267 44056TIP3 H2 3068 0.371 1.374 11.487 1.4633 0.1994 -1.3519 44057TIP3 OH2 3069 10.203 5.698 9.307 0.1768 0.0561 0.1507 44057TIP3 H1 3070 10.202 5.613 9.263 -1.6741 1.4859 -2.9436 44057TIP3 H2 3071 10.111 5.723 9.314 0.6773 2.1483 0.1215 44058TIP3 OH2 3072 11.781 3.801 13.453 -0.0234 0.2255 0.0546 44058TIP3 H1 3073 11.714 3.785 13.387 0.4397 -0.3869 -0.2782 44058TIP3 H2 3074 11.757 3.744 13.526 0.4191 -0.3851 -0.2714 44059TIP3 OH2 3075 9.722 9.371 11.175 -0.5550 0.5493 0.0061 44059TIP3 H1 3076 9.794 9.421 11.137 0.4159 -1.3315 -0.7676 44059TIP3 H2 3077 9.765 9.305 11.231 -1.5374 -1.3545 -1.3682 44060TIP3 OH2 3078 3.706 0.352 14.944 0.1228 -0.0717 0.5028 44060TIP3 H1 3079 3.706 0.308 15.029 -2.1302 1.4577 1.3731 44060TIP3 H2 3080 3.623 0.399 14.941 -0.2973 -0.7666 -2.9448 44061TIP3 OH2 3081 10.945 11.966 1.725 0.2526 0.0172 -0.3075 44061TIP3 H1 3082 10.863 11.968 1.773 -0.1149 1.7527 -0.9569 44061TIP3 H2 3083 11.004 11.913 1.779 -0.4139 1.1335 1.5672 44062TIP3 OH2 3084 10.560 7.848 14.662 0.1876 -0.2250 0.0755 44062TIP3 H1 3085 10.650 7.816 14.659 0.6068 0.9301 -0.3746 44062TIP3 H2 3086 10.564 7.934 14.621 -0.4858 1.3097 2.9142 44063TIP3 OH2 3087 0.113 2.186 14.342 -0.6470 0.1974 -0.2144 44063TIP3 H1 3088 0.026 2.220 14.324 -0.0339 1.9132 -0.0638 44063TIP3 H2 3089 0.172 2.236 14.286 0.4727 0.5742 1.2224 44064TIP3 OH2 3090 8.774 4.319 12.908 0.0226 0.2200 0.5788 44064TIP3 H1 3091 8.689 4.343 12.871 0.2864 0.6697 0.2652 44064TIP3 H2 3092 8.767 4.340 13.001 0.7439 2.9753 0.0931 44065TIP3 OH2 3093 5.495 2.109 13.546 -0.2413 -0.3530 -0.2944 44065TIP3 H1 3094 5.511 2.125 13.639 0.6828 1.3947 -0.7153 44065TIP3 H2 3095 5.573 2.064 13.515 -1.1327 -2.2262 0.0184 44066TIP3 OH2 3096 10.613 10.296 4.694 -0.3403 0.0126 0.0570 44066TIP3 H1 3097 10.615 10.297 4.789 -0.9724 -0.2872 0.0809 44066TIP3 H2 3098 10.705 10.288 4.668 0.2455 3.7984 0.5295 44067TIP3 OH2 3099 11.066 9.243 12.425 0.1550 0.3275 0.4883 44067TIP3 H1 3100 11.006 9.309 12.392 0.0524 0.1284 0.2780 44067TIP3 H2 3101 11.010 9.176 12.463 0.0219 -1.4918 -2.6006 44068TIP3 OH2 3102 4.491 11.191 15.049 -0.4202 0.2405 -0.1545 44068TIP3 H1 3103 4.572 11.141 15.053 -1.0985 -1.0181 -1.1548 44068TIP3 H2 3104 4.519 11.281 15.033 0.7840 -0.2306 -0.8674 44069TIP3 OH2 3105 7.131 6.048 10.439 0.3501 0.0556 0.1788 44069TIP3 H1 3106 7.164 5.966 10.475 1.7814 0.7901 0.6257 44069TIP3 H2 3107 7.165 6.115 10.498 1.9750 1.2386 -1.9565 44070TIP3 OH2 3108 11.370 5.391 2.242 0.6702 -0.0914 -0.2900 44070TIP3 H1 3109 11.320 5.325 2.193 2.2038 -1.2278 -0.3865 44070TIP3 H2 3110 11.460 5.379 2.212 1.1962 1.1151 0.7519 44071TIP3 OH2 3111 11.122 9.727 10.200 0.2495 -0.3102 -0.0886 44071TIP3 H1 3112 11.092 9.678 10.278 -1.2541 -0.9997 -1.0530 44071TIP3 H2 3113 11.195 9.675 10.167 -0.3840 -1.1366 -0.2489 44072TIP3 OH2 3114 3.837 3.404 4.410 0.7609 -0.0748 -0.1004 44072TIP3 H1 3115 3.914 3.393 4.465 0.2683 -0.3523 0.5582 44072TIP3 H2 3116 3.863 3.374 4.324 1.8808 1.3701 -0.2992 44073TIP3 OH2 3117 2.816 0.753 9.951 -0.3516 -0.8686 0.0517 44073TIP3 H1 3118 2.753 0.825 9.964 0.1545 -0.0117 -1.9261 44073TIP3 H2 3119 2.763 0.681 9.917 -0.3208 -0.0853 -1.7998 44074TIP3 OH2 3120 5.708 10.744 11.973 -0.7390 -0.4314 -0.3306 44074TIP3 H1 3121 5.689 10.750 12.066 2.5583 0.1021 0.4156 44074TIP3 H2 3122 5.718 10.650 11.957 0.1628 -0.4276 0.2007 44075TIP3 OH2 3123 1.544 7.506 5.425 0.1056 0.1771 0.1615 44075TIP3 H1 3124 1.577 7.418 5.444 -0.5097 0.3703 2.3387 44075TIP3 H2 3125 1.457 7.509 5.464 -0.2184 1.5220 -0.5843 44076TIP3 OH2 3126 3.277 11.152 2.547 0.1654 -0.3936 0.0976 44076TIP3 H1 3127 3.301 11.102 2.469 -2.7631 -0.2261 -1.0484 44076TIP3 H2 3128 3.197 11.110 2.578 -1.2837 2.2426 0.2816 44077TIP3 OH2 3129 7.449 4.615 10.999 0.2168 0.1502 -0.7568 44077TIP3 H1 3130 7.413 4.563 11.070 0.3965 -1.1045 -1.5543 44077TIP3 H2 3131 7.534 4.576 10.980 -0.3493 -0.3637 -2.4798 44078TIP3 OH2 3132 9.356 2.293 13.347 0.1822 0.4616 -0.2969 44078TIP3 H1 3133 9.369 2.258 13.435 0.4456 -0.6378 -0.7595 44078TIP3 H2 3134 9.331 2.385 13.361 1.6886 0.7276 0.8653 44079TIP3 OH2 3135 11.419 6.470 12.428 0.5442 -0.4978 -0.2759 44079TIP3 H1 3136 11.469 6.430 12.356 -1.8074 -0.6511 -1.9235 44079TIP3 H2 3137 11.413 6.562 12.405 -0.8299 -0.6748 -0.6904 44080TIP3 OH2 3138 9.589 0.451 10.439 -0.2170 0.3032 0.6338 44080TIP3 H1 3139 9.583 0.444 10.534 2.2558 0.4452 0.8494 44080TIP3 H2 3140 9.659 0.514 10.423 -1.4965 1.3672 -1.3129 44081TIP3 OH2 3141 9.287 0.899 0.526 -0.4565 0.5551 0.1686 44081TIP3 H1 3142 9.256 0.904 0.617 -0.6583 1.6784 0.0502 44081TIP3 H2 3143 9.217 0.855 0.479 -0.2888 -0.1688 0.5764 44082TIP3 OH2 3144 1.265 11.270 9.904 0.1544 1.2146 0.2610 44082TIP3 H1 3145 1.207 11.249 9.976 -0.5768 -0.0021 -0.6460 44082TIP3 H2 3146 1.209 11.271 9.826 0.5007 4.5852 -0.1070 44083TIP3 OH2 3147 0.313 8.411 6.079 0.2027 -0.0908 0.3984 44083TIP3 H1 3148 0.336 8.504 6.083 0.4914 -0.1491 0.1782 44083TIP3 H2 3149 0.303 8.384 6.170 -0.7432 0.3593 0.4336 44084TIP3 OH2 3150 3.510 1.144 9.945 0.1191 -0.7840 0.0222 44084TIP3 H1 3151 3.551 1.091 9.876 0.5634 -2.4747 1.4919 44084TIP3 H2 3152 3.416 1.133 9.930 0.1752 0.4800 -1.4521 44085TIP3 OH2 3153 0.544 2.147 4.977 0.0186 0.3654 0.2258 44085TIP3 H1 3154 0.581 2.235 4.979 0.9888 -0.0378 0.9358 44085TIP3 H2 3155 0.586 2.106 4.901 -0.7034 0.6130 -0.3202 44086TIP3 OH2 3156 4.435 10.891 11.958 -0.2667 0.4285 -0.2915 44086TIP3 H1 3157 4.378 10.886 12.035 0.2382 0.3935 0.0832 44086TIP3 H2 3158 4.522 10.910 11.993 0.0662 -0.0977 -0.8146 44087TIP3 OH2 3159 2.673 2.682 0.228 -0.1963 0.4014 0.8015 44087TIP3 H1 3160 2.581 2.709 0.228 -0.5946 -0.8760 0.3371 44087TIP3 H2 3161 2.677 2.611 0.292 0.5917 0.7870 1.1958 44088TIP3 OH2 3162 4.859 11.326 11.043 0.1393 -0.5643 -0.1445 44088TIP3 H1 3163 4.807 11.254 11.009 -0.0875 -0.6488 0.3664 44088TIP3 H2 3164 4.947 11.289 11.055 0.2080 -0.5459 -0.5832 44089TIP3 OH2 3165 3.576 6.746 4.585 -0.0260 0.5000 0.1627 44089TIP3 H1 3166 3.599 6.821 4.640 -0.4325 0.7608 -0.0187 44089TIP3 H2 3167 3.644 6.745 4.517 0.6054 0.0409 0.7919 44090TIP3 OH2 3168 10.311 1.920 11.011 -0.1385 -0.6172 0.5332 44090TIP3 H1 3169 10.395 1.888 11.042 0.2858 -0.2653 -0.2339 44090TIP3 H2 3170 10.332 1.997 10.957 -0.9638 -0.3727 0.5376 44091TIP3 OH2 3171 0.185 12.116 11.912 0.3784 -0.1156 -0.4309 44091TIP3 H1 3172 0.106 12.079 11.875 0.3212 1.0148 -1.4903 44091TIP3 H2 3173 0.256 12.081 11.858 0.3425 1.0984 -1.2886 44092TIP3 OH2 3174 11.712 2.986 13.108 -0.0837 -0.4684 -0.1897 44092TIP3 H1 3175 11.800 2.979 13.071 -0.0662 0.8827 -0.4535 44092TIP3 H2 3176 11.724 2.970 13.201 0.4055 -0.5243 -0.2607 44093TIP3 OH2 3177 10.892 1.693 0.960 -0.0408 -0.2517 -0.2422 44093TIP3 H1 3178 10.889 1.601 0.933 -1.5792 -0.0031 -1.0227 44093TIP3 H2 3179 10.940 1.737 0.889 -0.5263 -0.2369 -0.5627 44094TIP3 OH2 3180 4.318 12.083 11.961 -0.0835 0.1072 -0.2043 44094TIP3 H1 3181 4.251 12.107 12.025 0.1751 0.7333 -0.1615 44094TIP3 H2 3182 4.284 12.004 11.919 -1.1868 0.8080 -0.6744 44095TIP3 OH2 3183 1.762 5.361 0.268 -0.1308 -0.1216 0.4662 44095TIP3 H1 3184 1.724 5.444 0.296 -0.1634 -0.3741 1.2123 44095TIP3 H2 3185 1.723 5.296 0.327 -0.1915 -0.6825 -0.1753 44096TIP3 OH2 3186 3.371 2.906 2.388 -0.4162 -0.1161 0.0493 44096TIP3 H1 3187 3.374 2.995 2.353 0.8193 -0.5828 -1.0999 44096TIP3 H2 3188 3.364 2.918 2.482 0.4059 1.2149 -0.0305 44097TIP3 OH2 3189 8.288 3.375 10.208 -0.3085 0.0762 -0.0668 44097TIP3 H1 3190 8.205 3.413 10.179 -0.3520 -0.5818 -0.8269 44097TIP3 H2 3191 8.342 3.451 10.232 -1.1078 0.5110 0.4003 44098TIP3 OH2 3192 7.487 5.436 4.146 -0.8873 0.0973 -0.1251 44098TIP3 H1 3193 7.515 5.475 4.229 0.6229 0.6231 -0.8436 44098TIP3 H2 3194 7.548 5.364 4.131 -2.2150 -1.0997 0.0324 44099TIP3 OH2 3195 8.366 4.238 14.433 -0.3028 0.3976 0.0220 44099TIP3 H1 3196 8.407 4.318 14.467 0.5665 0.2232 -0.5696 44099TIP3 H2 3197 8.422 4.167 14.463 1.0016 0.2893 -2.3514 44100TIP3 OH2 3198 6.035 7.223 14.296 0.0183 -0.5145 -0.4726 44100TIP3 H1 3199 6.000 7.222 14.207 0.6107 -0.6049 -0.7113 44100TIP3 H2 3200 6.050 7.131 14.317 -0.8070 -0.5464 0.0027 44101TIP3 OH2 3201 11.403 11.980 2.424 -0.7055 -0.2914 -0.0948 44101TIP3 H1 3202 11.440 11.993 2.337 -0.5125 -0.2724 -0.0097 44101TIP3 H2 3203 11.333 12.046 2.430 -0.3485 0.0836 -0.0223 44102TIP3 OH2 3204 11.479 0.948 1.966 0.5814 -0.0796 -0.1910 44102TIP3 H1 3205 11.538 0.942 2.041 -0.7787 3.7740 1.4249 44102TIP3 H2 3206 11.535 0.973 1.893 1.2313 2.3689 1.0489 44103TIP3 OH2 3207 7.818 3.964 3.622 -0.4811 0.6696 0.1344 44103TIP3 H1 3208 7.756 4.000 3.558 -0.4595 0.3588 -0.0682 44103TIP3 H2 3209 7.799 3.870 3.623 -1.3387 0.8357 1.5300 44104TIP3 OH2 3210 7.962 10.704 13.890 -0.3030 0.2153 -0.5389 44104TIP3 H1 3211 7.886 10.663 13.931 0.8924 -2.7831 -1.1265 44104TIP3 H2 3212 7.990 10.644 13.822 3.5983 0.2741 0.7074 44105TIP3 OH2 3213 9.846 7.072 14.866 0.4470 -0.1268 -0.4666 44105TIP3 H1 3214 9.935 7.054 14.834 0.7885 -1.5649 1.1171 44105TIP3 H2 3215 9.832 7.007 14.935 -1.3508 0.9161 0.2240 44106TIP3 OH2 3216 2.326 4.068 13.697 0.1261 0.2394 -0.0396 44106TIP3 H1 3217 2.337 4.012 13.621 0.2171 -0.1311 0.2453 44106TIP3 H2 3218 2.231 4.078 13.705 0.1081 0.1093 -0.0801 44107TIP3 OH2 3219 8.353 6.176 2.774 -0.9775 0.3645 -0.0725 44107TIP3 H1 3220 8.358 6.094 2.725 -1.5015 -0.3194 0.9897 44107TIP3 H2 3221 8.444 6.199 2.793 -0.8642 -0.5043 0.4749 44108TIP3 OH2 3222 5.756 4.074 4.953 0.0691 0.1880 0.2410 44108TIP3 H1 3223 5.728 4.056 4.863 -0.1627 0.5044 0.2482 44108TIP3 H2 3224 5.785 3.989 4.986 -0.5598 -0.0877 0.1130 44109TIP3 OH2 3225 9.886 7.412 11.656 -0.6231 -0.2402 -0.2054 44109TIP3 H1 3226 9.851 7.331 11.619 -0.0550 -0.1715 -0.9364 44109TIP3 H2 3227 9.829 7.432 11.730 -1.1943 -0.9265 -0.4486 44110TIP3 OH2 3228 4.005 10.164 12.687 0.8682 -0.0043 -0.4289 44110TIP3 H1 3229 4.007 10.258 12.670 -0.0123 0.1311 0.1911 44110TIP3 H2 3230 3.995 10.157 12.782 0.4194 -0.7219 -0.5234 44111TIP3 OH2 3231 11.763 10.097 4.035 0.2237 0.9273 -0.5468 44111TIP3 H1 3232 11.681 10.107 3.986 -1.3466 -2.6161 1.0222 44111TIP3 H2 3233 11.811 10.029 3.986 0.0810 -0.3203 0.9777 44112TIP3 OH2 3234 0.994 7.145 3.265 -0.3835 0.4511 -0.3395 44112TIP3 H1 3235 1.016 7.069 3.211 -1.0983 -0.4153 0.5637 44112TIP3 H2 3236 1.076 7.166 3.311 -0.9409 -1.8743 1.9327 44113TIP3 OH2 3237 6.238 4.095 0.714 0.4486 0.0690 -0.0152 44113TIP3 H1 3238 6.317 4.100 0.660 1.3838 -0.0866 1.2690 44113TIP3 H2 3239 6.176 4.155 0.672 1.2318 0.1636 -1.0771 44114TIP3 OH2 3240 7.354 8.601 13.646 -0.5532 -0.6659 0.2492 44114TIP3 H1 3241 7.317 8.666 13.586 0.1490 0.0307 0.5566 44114TIP3 H2 3242 7.289 8.531 13.648 -0.9701 -0.3285 -0.6899 44115TIP3 OH2 3243 4.173 11.619 0.494 -0.4782 0.0558 -0.5516 44115TIP3 H1 3244 4.217 11.698 0.524 1.9700 -0.9878 -1.1882 44115TIP3 H2 3245 4.147 11.574 0.575 2.0321 -0.5427 0.0125 44116TIP3 OH2 3246 1.321 9.395 10.213 0.7520 0.5493 0.0542 44116TIP3 H1 3247 1.227 9.386 10.227 0.8929 0.7416 1.2910 44116TIP3 H2 3248 1.359 9.315 10.248 1.1549 1.1474 1.0381 44117TIP3 OH2 3249 7.053 11.650 13.176 -0.2468 -0.2460 -0.9358 44117TIP3 H1 3250 6.964 11.678 13.195 -0.0767 0.3487 -0.9910 44117TIP3 H2 3251 7.094 11.725 13.133 0.1642 -0.6479 -1.2719 44118TIP3 OH2 3252 6.128 6.470 13.521 0.2449 -0.0980 -0.4032 44118TIP3 H1 3253 6.093 6.495 13.607 -0.2478 -2.3516 0.1357 44118TIP3 H2 3254 6.223 6.484 13.529 0.1381 0.2481 0.3160 44119TIP3 OH2 3255 0.120 5.296 2.947 1.0929 -0.7347 -0.4629 44119TIP3 H1 3256 0.119 5.363 3.014 0.6384 0.8490 -1.9912 44119TIP3 H2 3257 0.213 5.272 2.939 1.4051 0.4647 -0.6059 44120TIP3 OH2 3258 2.875 10.244 5.782 -0.0547 0.2602 -0.3935 44120TIP3 H1 3259 2.961 10.238 5.742 0.6600 0.0223 1.0841 44120TIP3 H2 3260 2.839 10.155 5.775 -0.6006 0.5696 -1.8348 44121TIP3 OH2 3261 3.675 2.823 14.858 -0.4778 0.0332 0.0382 44121TIP3 H1 3262 3.651 2.778 14.777 -1.9031 1.0466 -0.1649 44121TIP3 H2 3263 3.628 2.907 14.852 0.2228 0.5496 1.4438 44122TIP3 OH2 3264 0.142 9.599 9.980 -0.1717 -0.0578 0.0823 44122TIP3 H1 3265 0.232 9.583 10.010 -0.5276 0.7766 1.7099 44122TIP3 H2 3266 0.151 9.617 9.887 1.2662 -0.6399 0.0729 44123TIP3 OH2 3267 5.049 10.652 13.517 -0.0521 -0.6950 0.3326 44123TIP3 H1 3268 5.104 10.688 13.586 1.2775 -0.5954 -0.7489 44123TIP3 H2 3269 5.001 10.728 13.483 1.2137 -0.2646 -0.5562 44124TIP3 OH2 3270 8.272 7.915 15.158 0.7017 -0.2041 0.0000 44124TIP3 H1 3271 8.280 8.004 15.123 0.7534 -0.5544 -0.9338 44124TIP3 H2 3272 8.178 7.898 15.160 0.7011 -0.2084 -0.0561 44125TIP3 OH2 3273 5.328 6.936 4.847 -0.0344 0.2406 0.0661 44125TIP3 H1 3274 5.336 6.851 4.892 -1.8036 0.4203 0.8265 44125TIP3 H2 3275 5.366 6.921 4.761 2.0576 -0.5644 1.0616 44126TIP3 OH2 3276 9.853 11.393 0.529 -0.1627 0.2013 -0.3114 44126TIP3 H1 3277 9.864 11.361 0.439 3.2745 1.7776 -0.6341 44126TIP3 H2 3278 9.857 11.314 0.583 -1.4676 -0.6946 -1.4523 44127TIP3 OH2 3279 0.739 0.604 11.732 -0.3335 0.2880 -0.0278 44127TIP3 H1 3280 0.734 0.535 11.667 0.6479 -0.1421 0.3371 44127TIP3 H2 3281 0.651 0.607 11.771 0.3089 -2.8697 2.0707 44128TIP3 OH2 3282 8.062 9.790 4.977 -0.0287 -0.2715 -0.9478 44128TIP3 H1 3283 8.057 9.699 5.007 0.3486 0.2224 0.7714 44128TIP3 H2 3284 7.990 9.834 5.022 0.9138 0.6357 -0.2828 44129TIP3 OH2 3285 5.442 6.924 15.348 -0.2101 -0.2707 0.9679 44129TIP3 H1 3286 5.356 6.885 15.336 -0.0849 -0.5678 1.0318 44129TIP3 H2 3287 5.503 6.851 15.338 0.3169 0.4622 -2.6197 44130TIP3 OH2 3288 4.395 4.835 3.875 -0.3706 -0.0344 0.3104 44130TIP3 H1 3289 4.400 4.855 3.782 -0.4499 -0.4763 0.2062 44130TIP3 H2 3290 4.473 4.874 3.913 1.0855 -2.1174 -0.3683 44131TIP3 OH2 3291 8.103 2.206 15.053 0.4216 0.2112 0.1575 44131TIP3 H1 3292 8.145 2.226 14.970 -0.1295 -1.1667 -0.4675 44131TIP3 H2 3293 8.095 2.292 15.096 2.4349 0.7150 -0.3434 44132TIP3 OH2 3294 2.754 3.648 3.916 -0.5587 0.1246 -0.3117 44132TIP3 H1 3295 2.776 3.739 3.898 1.9437 -0.6561 -1.6816 44132TIP3 H2 3296 2.769 3.602 3.833 -1.3521 -1.5984 0.4464 44133TIP3 OH2 3297 4.221 0.289 5.228 0.4501 -0.0653 -0.7107 44133TIP3 H1 3298 4.260 0.338 5.300 -0.6830 -1.1009 0.6827 44133TIP3 H2 3299 4.241 0.197 5.248 -0.3248 -0.4085 -1.4181 44134TIP3 OH2 3300 5.293 0.932 4.195 -0.1218 0.0420 0.3965 44134TIP3 H1 3301 5.332 0.848 4.170 -1.9347 -0.3832 -1.2129 44134TIP3 H2 3302 5.312 0.990 4.121 -4.3939 -0.8529 -1.7182 44135TIP3 OH2 3303 4.140 7.517 11.418 0.2532 0.1797 -1.0809 44135TIP3 H1 3304 4.160 7.434 11.374 -1.1971 -1.8847 1.8982 44135TIP3 H2 3305 4.063 7.551 11.372 -0.2419 -1.0732 -1.2090 44136TIP3 OH2 3306 2.547 0.353 4.072 0.1598 -0.0787 -0.0367 44136TIP3 H1 3307 2.467 0.384 4.114 -0.1922 -0.5198 -0.3791 44136TIP3 H2 3308 2.520 0.277 4.020 0.9224 -0.6993 0.4337 44137TIP3 OH2 3309 3.752 2.878 4.183 0.2710 0.3858 -0.1351 44137TIP3 H1 3310 3.745 2.876 4.088 -0.3767 1.2631 -0.1242 44137TIP3 H2 3311 3.703 2.801 4.212 -0.4654 0.7081 -0.4878 44138TIP3 OH2 3312 0.017 10.799 12.071 0.5080 -0.7915 0.7456 44138TIP3 H1 3313 0.034 10.759 11.986 0.9359 0.1818 0.3581 44138TIP3 H2 3314 0.016 10.725 12.132 -0.1649 -1.5452 -0.1457 44139TIP3 OH2 3315 1.942 6.255 2.494 -0.6057 0.1074 0.1438 44139TIP3 H1 3316 1.965 6.257 2.401 0.0962 0.4183 0.3131 44139TIP3 H2 3317 1.906 6.168 2.508 -2.1260 0.5696 -0.7324 44140TIP3 OH2 3318 0.686 2.859 11.996 0.2317 0.2768 -0.2723 44140TIP3 H1 3319 0.622 2.907 11.943 -0.6326 1.7356 1.9442 44140TIP3 H2 3320 0.658 2.768 11.992 -1.5539 0.7823 0.0128 44141TIP3 OH2 3321 5.155 10.035 13.668 -0.1985 -0.0589 -0.5662 44141TIP3 H1 3322 5.075 10.001 13.627 -1.5585 0.3295 1.5824 44141TIP3 H2 3323 5.137 10.128 13.682 1.6250 0.5918 -2.1875 44142TIP3 OH2 3324 1.266 8.418 1.166 0.0463 0.4151 -0.2454 44142TIP3 H1 3325 1.352 8.459 1.164 0.2147 0.0868 0.2007 44142TIP3 H2 3326 1.275 8.338 1.114 -0.2182 0.8024 -0.9079 44143TIP3 OH2 3327 8.782 12.031 10.155 0.1708 0.2082 0.3430 44143TIP3 H1 3328 8.783 11.944 10.195 -2.0209 -0.3274 -0.5990 44143TIP3 H2 3329 8.710 12.027 10.091 0.3758 2.5433 -0.1262 44144TIP3 OH2 3330 8.426 7.396 10.711 0.6984 -0.2445 -0.6191 44144TIP3 H1 3331 8.353 7.408 10.650 0.9942 -0.5119 -1.0324 44144TIP3 H2 3332 8.444 7.302 10.708 0.9810 -0.1970 -0.4277 44145TIP3 OH2 3333 0.240 8.863 1.914 0.3162 -0.4646 -0.2104 44145TIP3 H1 3334 0.317 8.911 1.885 0.4805 0.4527 1.5795 44145TIP3 H2 3335 0.166 8.909 1.873 0.6887 -1.4170 -2.0221 44146TIP3 OH2 3336 8.175 6.674 12.123 0.7079 -0.2887 0.3537 44146TIP3 H1 3337 8.219 6.617 12.060 0.4769 -3.2987 2.6952 44146TIP3 H2 3338 8.160 6.756 12.075 -0.3382 -2.6165 -3.7641 44147TIP3 OH2 3339 0.411 11.579 3.919 0.3967 0.0108 -0.2444 44147TIP3 H1 3340 0.365 11.495 3.916 2.1803 -0.9857 -2.6899 44147TIP3 H2 3341 0.494 11.563 3.873 0.7292 3.1457 -0.9674 44148TIP3 OH2 3342 9.536 7.612 1.795 0.1792 -0.8040 0.0733 44148TIP3 H1 3343 9.536 7.688 1.853 -0.5186 -0.8429 0.1275 44148TIP3 H2 3344 9.619 7.619 1.746 -0.4203 0.6556 -0.7855 44149TIP3 OH2 3345 0.786 1.172 11.750 0.1851 -0.0202 0.2026 44149TIP3 H1 3346 0.752 1.088 11.721 2.3530 -0.9494 0.1647 44149TIP3 H2 3347 0.756 1.234 11.684 0.0796 -1.0930 -0.7893 44150TIP3 OH2 3348 5.406 12.054 9.805 -0.4746 0.3313 0.0825 44150TIP3 H1 3349 5.355 11.974 9.818 -0.4541 0.2515 -0.3350 44150TIP3 H2 3350 5.493 12.024 9.780 -0.0939 0.4580 1.1922 44151TIP3 OH2 3351 6.556 10.716 12.380 0.0624 -0.0147 0.3908 44151TIP3 H1 3352 6.490 10.723 12.310 0.6314 0.7885 -0.0893 44151TIP3 H2 3353 6.505 10.717 12.461 -0.7788 -3.2349 0.0044 44152TIP3 OH2 3354 5.975 0.791 12.879 0.0258 -0.4390 0.0741 44152TIP3 H1 3355 6.053 0.826 12.922 1.6619 -0.9365 -2.2645 44152TIP3 H2 3356 5.909 0.859 12.889 1.4218 0.9177 0.3654 44153TIP3 OH2 3357 10.778 0.865 4.646 0.6260 -0.7332 -0.1504 44153TIP3 H1 3358 10.799 0.872 4.739 0.5955 -0.3202 -0.1727 44153TIP3 H2 3359 10.852 0.907 4.602 0.3908 -0.4531 -0.2846 44154TIP3 OH2 3360 11.746 7.927 4.946 0.3377 -0.0459 0.1165 44154TIP3 H1 3361 11.752 7.895 4.856 -1.9623 -1.5605 0.4397 44154TIP3 H2 3362 11.817 7.882 4.992 0.6434 -0.3353 -0.6178 44155TIP3 OH2 3363 5.793 3.853 3.180 -0.1147 0.3776 -0.2457 44155TIP3 H1 3364 5.847 3.932 3.188 -0.0709 0.3744 -0.4852 44155TIP3 H2 3365 5.753 3.861 3.093 -2.1366 1.4064 0.7036 44156TIP3 OH2 3366 10.986 10.491 2.825 -0.0511 0.4944 0.4101 44156TIP3 H1 3367 10.927 10.468 2.753 -0.5139 -1.2989 1.2902 44156TIP3 H2 3368 10.995 10.586 2.819 -3.1187 0.8756 0.2909 44157TIP3 OH2 3369 10.984 5.244 5.988 0.3708 -0.0737 -0.0708 44157TIP3 H1 3370 10.981 5.223 6.082 -1.1030 0.7914 0.1094 44157TIP3 H2 3371 11.076 5.265 5.971 0.3595 1.6087 1.6339 44158TIP3 OH2 3372 10.849 10.244 2.152 -0.1580 0.1223 0.0867 44158TIP3 H1 3373 10.758 10.264 2.176 -0.8367 -2.1155 -0.3956 44158TIP3 H2 3374 10.850 10.247 2.057 -0.1569 -1.4185 0.0188 44159TIP3 OH2 3375 4.917 10.433 14.112 -0.4976 -0.3807 0.5042 44159TIP3 H1 3376 4.995 10.391 14.075 -0.4934 -0.6121 0.7725 44159TIP3 H2 3377 4.927 10.526 14.090 0.9925 0.0029 2.4649 44160TIP3 OH2 3378 11.196 2.528 10.388 0.5944 -0.5734 -0.3225 44160TIP3 H1 3379 11.183 2.623 10.384 0.8907 -0.3344 2.4202 44160TIP3 H2 3380 11.128 2.492 10.331 1.7595 1.2755 -3.0934 44161TIP3 OH2 3381 2.314 0.841 10.479 0.1509 -0.1539 -0.4535 44161TIP3 H1 3382 2.336 0.824 10.571 -1.1325 -1.2461 -0.3206 44161TIP3 H2 3383 2.398 0.847 10.435 0.7867 0.1672 0.7474 44162TIP3 OH2 3384 1.540 4.719 13.641 0.6962 -0.6532 -0.6147 44162TIP3 H1 3385 1.454 4.685 13.616 1.3724 -1.1903 -2.3652 44162TIP3 H2 3386 1.592 4.713 13.561 2.1105 0.5018 0.1803 44163TIP3 OH2 3387 3.000 9.783 4.564 0.5458 -0.6286 0.4899 44163TIP3 H1 3388 3.027 9.692 4.550 -0.8326 -1.1185 0.8766 44163TIP3 H2 3389 2.943 9.779 4.640 2.0610 0.8806 1.7972 44164TIP3 OH2 3390 11.778 4.624 2.293 0.3976 0.1524 -0.2623 44164TIP3 H1 3391 11.725 4.703 2.307 0.7140 0.2292 0.5557 44164TIP3 H2 3392 11.868 4.656 2.295 0.5014 -0.0973 -0.8551 44165TIP3 OH2 3393 10.326 11.431 4.472 0.2990 0.2311 0.2389 44165TIP3 H1 3394 10.352 11.381 4.394 -0.3344 -0.1123 0.2375 44165TIP3 H2 3395 10.408 11.455 4.514 0.9890 4.1830 -2.7712 44166TIP3 OH2 3396 5.708 10.701 13.959 -0.1781 -0.7121 0.5020 44166TIP3 H1 3397 5.646 10.683 14.029 -0.8618 -0.0839 0.0760 44166TIP3 H2 3398 5.653 10.717 13.882 0.5732 -1.7905 -0.2732 44167TIP3 OH2 3399 5.800 10.600 2.725 0.0339 -0.0881 0.1665 44167TIP3 H1 3400 5.824 10.638 2.641 -0.2476 0.5391 0.3660 44167TIP3 H2 3401 5.710 10.629 2.740 -1.1064 -2.8087 -0.8088 44168TIP3 OH2 3402 2.973 11.382 5.130 0.2861 0.3241 -0.2823 44168TIP3 H1 3403 2.928 11.466 5.142 1.5535 1.0943 -0.8078 44168TIP3 H2 3404 2.904 11.316 5.144 -1.1117 1.4678 -1.4719 44169TIP3 OH2 3405 9.853 2.768 14.522 0.1885 0.1021 -0.0074 44169TIP3 H1 3406 9.810 2.713 14.458 -1.3349 1.4368 -0.1910 44169TIP3 H2 3407 9.892 2.839 14.471 -0.4528 0.8098 0.4702 44170TIP3 OH2 3408 10.060 11.125 11.839 0.0035 0.8581 0.7311 44170TIP3 H1 3409 10.102 11.039 11.839 -0.8151 0.4378 1.1923 44170TIP3 H2 3410 9.970 11.107 11.812 -0.5761 1.3485 2.1999 44171TIP3 OH2 3411 10.554 11.555 10.375 0.9654 -0.1266 0.0797 44171TIP3 H1 3412 10.558 11.469 10.334 1.9067 0.2874 -0.7422 44171TIP3 H2 3413 10.513 11.611 10.310 0.1045 0.0041 0.7161 44172TIP3 OH2 3414 11.866 10.300 11.018 -0.3080 0.1619 -0.0033 44172TIP3 H1 3415 11.770 10.291 11.016 -0.3382 0.0045 1.5697 44172TIP3 H2 3416 11.887 10.318 11.109 1.1271 0.7850 -0.4280 44173TIP3 OH2 3417 6.393 1.970 13.522 0.2920 -0.2554 0.5345 44173TIP3 H1 3418 6.343 2.001 13.446 1.0496 -2.0258 -0.7687 44173TIP3 H2 3419 6.479 1.947 13.486 1.2152 0.3511 2.2542 44174TIP3 OH2 3420 8.910 1.667 10.820 -0.1391 -0.1117 -0.0847 44174TIP3 H1 3421 8.830 1.689 10.868 0.0050 0.0502 0.0831 44174TIP3 H2 3422 8.885 1.675 10.728 -1.5484 -4.1759 -0.2299 44175TIP3 OH2 3423 2.245 9.002 2.112 -0.1445 0.3322 -0.6290 44175TIP3 H1 3424 2.240 8.906 2.110 0.9042 0.1953 1.3840 44175TIP3 H2 3425 2.159 9.031 2.080 -1.5020 -1.3283 1.2904 44176TIP3 OH2 3426 8.605 11.437 0.898 0.0470 -0.7194 -0.1889 44176TIP3 H1 3427 8.543 11.488 0.846 -0.5462 -1.7382 -0.5203 44176TIP3 H2 3428 8.572 11.444 0.988 0.4885 0.2042 -0.0877 44177TIP3 OH2 3429 0.973 6.007 14.362 0.1403 -0.5066 -0.1934 44177TIP3 H1 3430 0.944 5.946 14.429 -1.4468 -0.1910 -0.5513 44177TIP3 H2 3431 1.049 6.051 14.400 0.9881 -2.2919 0.2751 44178TIP3 OH2 3432 1.135 11.076 2.691 -0.2212 -0.5745 -0.3413 44178TIP3 H1 3433 1.165 11.005 2.747 0.0543 0.5445 0.9771 44178TIP3 H2 3434 1.075 11.034 2.629 -0.4423 -1.8683 0.7149 44179TIP3 OH2 3435 5.591 8.973 11.021 -0.7781 0.4953 -0.3707 44179TIP3 H1 3436 5.553 9.043 11.074 -2.2165 0.0742 -0.7924 44179TIP3 H2 3437 5.531 8.898 11.033 1.2863 -1.0623 0.9386 44180TIP3 OH2 3438 5.543 7.079 13.787 0.0945 -0.3303 -0.0874 44180TIP3 H1 3439 5.469 7.140 13.790 0.9428 0.7668 -0.6323 44180TIP3 H2 3440 5.594 7.108 13.711 0.1719 -2.1586 -0.7701 44181TIP3 OH2 3441 9.920 1.330 13.912 -0.0047 -0.2834 -0.0724 44181TIP3 H1 3442 9.864 1.269 13.959 -0.6806 0.6117 0.3330 44181TIP3 H2 3443 10.008 1.293 13.918 -0.2027 -0.6003 1.2281 44182TIP3 OH2 3444 11.776 7.811 3.251 -0.2026 0.1139 0.7979 44182TIP3 H1 3445 11.681 7.807 3.266 -0.2430 -0.5889 0.3722 44182TIP3 H2 3446 11.796 7.734 3.198 0.7693 -0.3085 1.7397 44183TIP3 OH2 3447 7.694 2.617 3.124 -0.1685 -0.3042 0.5616 44183TIP3 H1 3448 7.739 2.697 3.096 -1.4059 -0.0394 -0.7601 44183TIP3 H2 3449 7.765 2.556 3.146 0.8734 0.0036 -1.7416 44184TIP3 OH2 3450 4.987 10.397 12.510 -0.3407 -1.0406 0.4586 44184TIP3 H1 3451 5.063 10.386 12.453 -0.2756 -0.7473 0.4840 44184TIP3 H2 3452 4.951 10.483 12.485 0.2313 -0.4803 1.4854 44185TIP3 OH2 3453 4.400 9.284 11.409 -0.0552 -0.6652 -0.0740 44185TIP3 H1 3454 4.454 9.280 11.330 1.0304 -0.1752 0.6293 44185TIP3 H2 3455 4.316 9.321 11.379 1.3410 2.4851 -0.5165 44186TIP3 OH2 3456 0.649 3.170 13.205 0.3030 -0.6982 -0.4811 44186TIP3 H1 3457 0.716 3.216 13.254 -0.3969 -0.2636 0.0786 44186TIP3 H2 3458 0.697 3.105 13.153 1.4107 1.1363 -1.8918 44187TIP3 OH2 3459 4.436 5.756 0.740 -0.4795 -0.1922 0.4723 44187TIP3 H1 3460 4.425 5.730 0.649 -0.2856 -0.0552 0.4091 44187TIP3 H2 3461 4.531 5.760 0.752 -0.5006 1.1702 0.2879 44188TIP3 OH2 3462 2.810 9.037 6.099 0.4094 -0.4022 0.5167 44188TIP3 H1 3463 2.895 9.079 6.110 1.1300 -1.6100 -0.1973 44188TIP3 H2 3464 2.793 9.041 6.005 -1.2154 1.4395 0.8187 44189TIP3 OH2 3465 7.794 0.199 10.049 1.2371 -0.6054 0.0744 44189TIP3 H1 3466 7.734 0.260 10.006 2.0612 -0.3763 -0.7845 44189TIP3 H2 3467 7.794 0.225 10.141 -0.9770 -1.4448 0.3665 44190TIP3 OH2 3468 3.047 11.859 12.050 0.2615 0.6418 0.1153 44190TIP3 H1 3469 3.063 11.770 12.083 0.3257 0.9903 1.0552 44190TIP3 H2 3470 2.964 11.851 12.003 0.2186 0.0970 0.2679 44191TIP3 OH2 3471 7.655 9.644 2.369 0.0046 0.5349 0.3315 44191TIP3 H1 3472 7.657 9.571 2.307 1.6036 0.0057 0.9459 44191TIP3 H2 3473 7.575 9.631 2.420 -0.3365 -0.1002 -0.3582 44192TIP3 OH2 3474 3.652 2.128 13.777 -0.4066 0.7632 0.1791 44192TIP3 H1 3475 3.719 2.061 13.765 -1.7107 -0.7090 0.7495 44192TIP3 H2 3476 3.572 2.078 13.796 -1.3804 2.5018 0.8131 44193TIP3 OH2 3477 9.725 1.108 1.789 0.0745 0.0018 0.2026 44193TIP3 H1 3478 9.774 1.111 1.706 0.8820 2.3152 0.6837 44193TIP3 H2 3479 9.787 1.140 1.854 -1.2627 0.3996 1.3203 44194TIP3 OH2 3480 8.261 0.579 10.373 -0.1118 0.0556 -0.1877 44194TIP3 H1 3481 8.167 0.587 10.354 -0.2676 -1.7965 -0.4009 44194TIP3 H2 3482 8.294 0.668 10.370 -2.0105 0.8385 0.6490 44195TIP3 OH2 3483 1.553 0.360 14.288 -0.1440 0.1420 -0.7428 44195TIP3 H1 3484 1.459 0.379 14.290 -0.2062 -0.0930 1.8715 44195TIP3 H2 3485 1.557 0.267 14.265 -0.6549 -0.1455 0.2476 44196TIP3 OH2 3486 8.949 2.905 4.270 -0.0426 0.6271 0.0564 44196TIP3 H1 3487 8.941 2.812 4.249 1.6960 0.1535 1.1992 44196TIP3 H2 3488 8.910 2.914 4.357 1.3297 0.5619 0.7143 44197TIP3 OH2 3489 4.758 2.307 13.889 0.0949 -0.5924 0.6489 44197TIP3 H1 3490 4.703 2.384 13.902 -0.3411 -1.1240 2.2313 44197TIP3 H2 3491 4.741 2.281 13.799 -1.5447 -0.1822 0.7906 44198TIP3 OH2 3492 2.569 11.127 3.192 0.6780 -0.2992 0.3430 44198TIP3 H1 3493 2.533 11.043 3.164 0.5812 -0.5121 1.0674 44198TIP3 H2 3494 2.533 11.140 3.280 -0.6628 1.3131 -0.3876 44199TIP3 OH2 3495 4.408 11.757 1.446 0.0690 -0.0676 -0.4083 44199TIP3 H1 3496 4.371 11.698 1.382 -0.1782 -1.0292 0.5960 44199TIP3 H2 3497 4.333 11.788 1.497 0.3456 0.0443 -0.0628 44200TIP3 OH2 3498 2.380 2.526 4.751 -0.5711 -0.0709 0.0853 44200TIP3 H1 3499 2.367 2.552 4.842 0.1341 0.0332 0.1583 44200TIP3 H2 3500 2.346 2.437 4.746 -1.9589 0.4302 0.1006 44201TIP3 OH2 3501 9.642 1.479 4.657 0.3234 0.2981 -0.8154 44201TIP3 H1 3502 9.642 1.480 4.753 0.2702 -1.2892 -0.7837 44201TIP3 H2 3503 9.604 1.564 4.633 0.2226 0.6716 0.5654 44202TIP3 OH2 3504 10.646 9.732 4.385 -0.3660 -0.3238 -0.4171 44202TIP3 H1 3505 10.710 9.796 4.352 -1.8951 0.6215 -1.6856 44202TIP3 H2 3506 10.580 9.785 4.430 -2.2800 -0.8137 -2.4863 44203TIP3 OH2 3507 9.788 2.101 12.209 0.5004 0.5274 0.5250 44203TIP3 H1 3508 9.741 2.171 12.163 1.6650 1.8787 1.2801 44203TIP3 H2 3509 9.764 2.114 12.301 1.1084 0.2433 0.7276 44204TIP3 OH2 3510 6.554 1.018 13.487 -0.6498 0.5363 0.4167 44204TIP3 H1 3511 6.627 1.057 13.536 2.1072 -0.4983 -2.5202 44204TIP3 H2 3512 6.532 0.939 13.535 -0.0926 1.0494 1.5571 44205TIP3 OH2 3513 11.438 0.162 1.343 -0.3335 0.5898 -0.3055 44205TIP3 H1 3514 11.426 0.171 1.248 -1.8122 -0.5457 -0.2529 44205TIP3 H2 3515 11.369 0.216 1.381 -0.8214 -0.2885 0.0922 44206TIP3 OH2 3516 8.217 2.099 1.719 -0.0276 -0.2703 -0.1906 44206TIP3 H1 3517 8.265 2.019 1.696 -0.2802 0.2026 -2.6099 44206TIP3 H2 3518 8.258 2.168 1.667 -2.2837 0.4275 -1.1925 44207TIP3 OH2 3519 2.367 9.563 10.899 0.8509 -0.3177 0.1847 44207TIP3 H1 3520 2.382 9.543 10.992 2.9213 0.2602 0.0282 44207TIP3 H2 3521 2.388 9.481 10.854 -1.9095 -1.1752 0.2717 44208TIP3 OH2 3522 8.117 4.014 13.143 -0.1720 -0.5893 -0.4138 44208TIP3 H1 3523 8.080 3.929 13.119 -0.5589 0.0809 -2.4146 44208TIP3 H2 3524 8.049 4.055 13.197 -1.6978 -0.1037 -2.5530 44209TIP3 OH2 3525 4.890 11.948 13.370 -0.9037 -0.2978 0.5862 44209TIP3 H1 3526 4.966 11.940 13.313 -1.0726 -0.3468 0.3661 44209TIP3 H2 3527 4.911 12.021 13.427 0.5485 -2.0909 2.4739 44210TIP3 OH2 3528 11.884 7.710 5.557 -0.0221 -0.1675 -0.3148 44210TIP3 H1 3529 11.934 7.764 5.495 -0.9432 -1.2086 -2.0503 44210TIP3 H2 3530 11.933 7.716 5.639 2.0356 0.1614 -1.4997 44211TIP3 OH2 3531 3.922 11.172 2.065 0.4990 -0.5763 0.1079 44211TIP3 H1 3532 3.983 11.101 2.047 1.1842 0.1067 -0.3024 44211TIP3 H2 3533 3.977 11.245 2.093 -0.1651 -0.0860 0.1653 44212TIP3 OH2 3534 1.138 3.428 2.199 0.1326 0.1097 -0.3677 44212TIP3 H1 3535 1.112 3.520 2.193 -1.6574 -0.3491 -0.0122 44212TIP3 H2 3536 1.180 3.421 2.285 0.0542 0.5375 -0.2923 44213TIP3 OH2 3537 0.730 1.351 0.875 0.0432 -0.2584 -0.4922 44213TIP3 H1 3538 0.710 1.260 0.898 0.5365 -0.0168 1.0163 44213TIP3 H2 3539 0.696 1.361 0.787 2.6394 -2.8003 -1.9487 44214TIP3 OH2 3540 4.047 0.544 11.602 0.7709 -0.5502 0.2172 44214TIP3 H1 3541 4.114 0.610 11.584 2.0746 -1.7597 0.4743 44214TIP3 H2 3542 4.000 0.535 11.519 2.4437 -1.3369 -0.6951 44215TIP3 OH2 3543 4.384 4.362 10.088 0.3740 0.0181 0.4950 44215TIP3 H1 3544 4.425 4.314 10.016 0.1067 -0.9139 0.9526 44215TIP3 H2 3545 4.307 4.311 10.110 -1.5258 2.1088 -0.8315 44216TIP3 OH2 3546 10.181 10.156 11.152 0.7614 -0.1948 -0.4135 44216TIP3 H1 3547 10.192 10.219 11.081 1.2303 -1.4918 -1.5412 44216TIP3 H2 3548 10.242 10.185 11.220 -1.1176 2.2149 0.3626 44217TIP3 OH2 3549 10.013 2.844 11.804 0.0565 0.8550 -0.3636 44217TIP3 H1 3550 10.005 2.768 11.862 2.0409 1.5578 0.9376 44217TIP3 H2 3551 10.105 2.843 11.776 -0.7877 0.6159 -3.4934 44218TIP3 OH2 3552 3.158 8.931 1.759 0.3487 0.4872 -0.1825 44218TIP3 H1 3553 3.075 8.976 1.773 -0.5431 -0.5363 -1.7683 44218TIP3 H2 3554 3.157 8.909 1.666 2.4087 0.4338 -0.2244 44219TIP3 OH2 3555 5.018 6.950 0.183 -0.0663 -0.1536 -0.0891 44219TIP3 H1 3556 5.042 6.971 0.274 0.4217 -0.6512 -0.1017 44219TIP3 H2 3557 5.063 6.868 0.164 0.0796 0.1012 -0.8875 44220TIP3 OH2 3558 0.362 1.691 4.903 -0.3792 0.5581 0.2932 44220TIP3 H1 3559 0.290 1.751 4.921 -0.9994 -0.2117 0.4089 44220TIP3 H2 3560 0.425 1.743 4.853 -1.4295 0.9795 -0.6179 44221TIP3 OH2 3561 11.783 3.842 14.587 0.1977 -0.1917 0.0792 44221TIP3 H1 3562 11.768 3.935 14.569 -0.3376 -0.4212 -0.6611 44221TIP3 H2 3563 11.876 3.838 14.613 0.0330 0.6472 0.8635 44222TIP3 OH2 3564 12.053 9.923 1.174 -0.0890 0.1067 -0.5604 44222TIP3 H1 3565 12.081 9.899 1.262 -0.3067 1.4354 -0.1017 44222TIP3 H2 3566 12.027 9.840 1.133 1.1393 -0.6793 0.2046 44223TIP3 OH2 3567 0.592 9.316 14.071 -0.2426 -0.0783 0.3058 44223TIP3 H1 3568 0.656 9.347 14.007 -0.7441 1.0773 0.3259 44223TIP3 H2 3569 0.508 9.344 14.036 -0.5515 0.3296 1.3209 44224TIP3 OH2 3570 8.118 0.040 14.848 -0.1191 0.0607 0.2584 44224TIP3 H1 3571 8.049 12.102 14.824 -0.2018 -0.6195 2.0689 44224TIP3 H2 3572 8.096 0.121 14.802 -1.6600 -0.3882 0.1699 44225TIP3 OH2 3573 1.594 8.243 14.176 0.3105 -0.0598 0.2058 44225TIP3 H1 3574 1.628 8.233 14.264 2.1199 -0.0790 -0.4579 44225TIP3 H2 3575 1.548 8.161 14.159 -1.1282 0.4239 1.5366 44226TIP3 OH2 3576 4.749 2.686 0.850 -0.0294 0.1966 -0.6206 44226TIP3 H1 3577 4.834 2.664 0.887 -0.8301 -0.5606 0.8951 44226TIP3 H2 3578 4.762 2.770 0.806 0.9932 1.2928 1.5900 44227TIP3 OH2 3579 1.065 8.864 13.126 -0.0658 -0.0652 -0.4788 44227TIP3 H1 3580 1.096 8.883 13.215 -2.4297 -0.0207 0.4091 44227TIP3 H2 3581 0.982 8.819 13.139 -0.9677 0.8240 -2.6840 44228TIP3 OH2 3582 3.847 5.485 10.609 0.0592 -0.0237 -0.5678 44228TIP3 H1 3583 3.925 5.429 10.608 1.2561 1.5574 -0.8069 44228TIP3 H2 3584 3.774 5.425 10.595 1.1404 -1.6782 0.5022 44229TIP3 OH2 3585 4.951 3.419 2.527 -0.2963 0.5267 -0.0115 44229TIP3 H1 3586 4.943 3.505 2.486 1.4807 0.2958 -0.9400 44229TIP3 H2 3587 4.916 3.357 2.463 0.5184 0.3689 -0.3229 44230TIP3 OH2 3588 1.894 2.744 11.896 -0.2012 -0.1909 -0.0924 44230TIP3 H1 3589 1.837 2.809 11.855 -0.7178 -2.2318 -2.9773 44230TIP3 H2 3590 1.837 2.667 11.908 1.4403 -1.7256 -1.4841 44231TIP3 OH2 3591 5.083 0.720 3.884 0.2049 0.4059 -0.9733 44231TIP3 H1 3592 5.133 0.801 3.891 1.8486 -0.6219 -0.1774 44231TIP3 H2 3593 5.027 0.720 3.962 2.1269 -0.4111 0.4805 44232TIP3 OH2 3594 4.573 4.988 2.738 -0.3399 0.2029 0.4431 44232TIP3 H1 3595 4.495 4.942 2.706 0.7135 -1.3033 -0.1043 44232TIP3 H2 3596 4.633 4.988 2.663 0.1290 1.4916 0.8035 44233TIP3 OH2 3597 5.768 2.358 0.331 0.0721 -0.0547 0.1123 44233TIP3 H1 3598 5.763 2.264 0.314 -0.9674 -0.1431 0.8465 44233TIP3 H2 3599 5.844 2.368 0.389 -1.2692 -0.7784 2.0836 44234TIP3 OH2 3600 7.454 0.521 11.269 0.3090 -0.5011 -0.2735 44234TIP3 H1 3601 7.477 0.611 11.292 -2.5583 0.4609 -0.7334 44234TIP3 H2 3602 7.399 0.491 11.342 -1.5107 -0.6165 -1.6241 44235TIP3 OH2 3603 0.816 5.827 0.787 0.2518 -0.3823 -0.4927 44235TIP3 H1 3604 0.835 5.851 0.877 1.6356 0.0832 -0.8678 44235TIP3 H2 3605 0.809 5.731 0.788 0.5616 -0.4003 0.0569 44236TIP3 OH2 3606 8.349 3.712 1.535 0.5723 -0.1641 0.6460 44236TIP3 H1 3607 8.280 3.647 1.540 0.7234 -0.2804 1.3095 44236TIP3 H2 3608 8.343 3.761 1.617 -0.0629 1.2048 -0.1789 44237TIP3 OH2 3609 8.046 4.291 13.776 0.3870 0.4979 0.1438 44237TIP3 H1 3610 8.017 4.379 13.800 2.3106 1.5556 -1.0976 44237TIP3 H2 3611 8.099 4.262 13.850 0.7507 0.9050 0.0465 44238TIP3 OH2 3612 2.872 2.499 14.878 -0.5066 0.2850 0.5789 44238TIP3 H1 3613 2.961 2.533 14.877 -0.3648 -0.0908 0.4733 44238TIP3 H2 3614 2.835 2.525 14.793 -0.6276 0.7726 0.7731 44239TIP3 OH2 3615 5.831 8.872 5.170 0.1585 0.1243 -0.1458 44239TIP3 H1 3616 5.902 8.929 5.201 0.4952 0.1069 -0.8620 44239TIP3 H2 3617 5.830 8.885 5.076 -0.7129 0.0130 -0.1517 44240TIP3 OH2 3618 0.941 6.403 13.635 -0.0512 -0.0981 -0.2522 44240TIP3 H1 3619 0.994 6.464 13.686 1.8442 -1.6242 -0.2561 44240TIP3 H2 3620 0.906 6.456 13.563 2.6047 0.8078 -1.0159 44241TIP3 OH2 3621 3.457 4.067 4.787 -0.0507 -0.3469 0.0115 44241TIP3 H1 3622 3.382 4.075 4.846 -1.8892 2.4355 -2.4599 44241TIP3 H2 3623 3.525 4.122 4.827 -0.9918 0.8648 0.0003 44242TIP3 OH2 3624 3.518 9.871 4.326 -0.5698 -0.1506 0.6792 44242TIP3 H1 3625 3.579 9.803 4.298 0.4956 0.9354 0.2535 44242TIP3 H2 3626 3.437 9.825 4.346 -0.6388 -1.2996 -1.8490 44243TIP3 OH2 3627 0.064 2.729 3.415 0.2469 0.2888 0.4678 44243TIP3 H1 3628 0.043 2.742 3.508 0.1588 -1.0139 0.6581 44243TIP3 H2 3629 0.145 2.777 3.401 -0.1817 1.2010 0.9997 44244TIP3 OH2 3630 2.749 8.391 13.002 -0.5525 0.3660 -0.3274 44244TIP3 H1 3631 2.696 8.470 12.991 -1.9887 -0.2273 1.6639 44244TIP3 H2 3632 2.800 8.408 13.081 0.5438 0.0032 -0.9358 44245TIP3 OH2 3633 11.674 8.068 3.200 -0.1615 0.9981 0.4545 44245TIP3 H1 3634 11.688 8.142 3.141 1.1331 0.8672 0.5657 44245TIP3 H2 3635 11.747 8.009 3.182 -1.5509 -0.6072 -0.1268 44246TIP3 OH2 3636 9.712 4.117 0.532 -0.1944 0.2597 0.2375 44246TIP3 H1 3637 9.738 4.091 0.620 0.2525 -0.4332 -0.0935 44246TIP3 H2 3638 9.790 4.159 0.495 -1.1191 2.8928 1.0353 44247TIP3 OH2 3639 6.389 9.482 2.343 0.2107 -0.5897 0.2812 44247TIP3 H1 3640 6.377 9.573 2.370 -0.8205 -0.1341 -1.4988 44247TIP3 H2 3641 6.316 9.435 2.383 -1.2032 0.0412 -1.4278 44248TIP3 OH2 3642 2.042 8.735 14.553 -0.0316 -0.3991 0.4951 44248TIP3 H1 3643 2.069 8.669 14.489 0.9498 0.0361 0.4413 44248TIP3 H2 3644 1.961 8.700 14.591 -0.3966 -0.8742 -0.6661 44249TIP3 OH2 3645 3.530 12.054 5.768 -0.1920 -0.0930 -0.2160 44249TIP3 H1 3646 3.600 11.990 5.778 0.0584 0.3330 0.9387 44249TIP3 H2 3647 3.471 12.036 5.841 -1.2515 -0.3787 -1.1126 44250TIP3 OH2 3648 6.714 1.986 0.409 -0.6548 0.1804 0.5598 44250TIP3 H1 3649 6.757 2.059 0.363 0.5249 -1.5030 -1.2203 44250TIP3 H2 3650 6.747 1.991 0.498 0.8271 0.7965 0.0115 44251TIP3 OH2 3651 2.652 4.087 14.178 -0.5380 -0.1110 0.0670 44251TIP3 H1 3652 2.627 4.025 14.247 -0.0906 -1.0526 -0.5982 44251TIP3 H2 3653 2.714 4.146 14.220 1.9265 -2.3587 -0.1744 44252TIP3 OH2 3654 0.861 3.820 6.227 -0.1949 -0.2287 0.2864 44252TIP3 H1 3655 0.920 3.745 6.220 -0.4248 -0.5104 1.2091 44252TIP3 H2 3656 0.919 3.896 6.229 0.2244 -0.5496 2.0559 44253TIP3 OH2 3657 2.132 10.135 3.769 -0.5706 0.0724 0.6185 44253TIP3 H1 3658 2.071 10.142 3.843 1.0205 -0.0975 2.0042 44253TIP3 H2 3659 2.136 10.041 3.750 -1.4401 0.1718 -0.1115 44254TIP3 OH2 3660 9.401 8.012 14.259 0.2029 -0.2300 0.0673 44254TIP3 H1 3661 9.416 7.941 14.321 0.0679 -0.0422 0.3180 44254TIP3 H2 3662 9.358 8.081 14.311 3.1735 1.3542 0.6878 44255TIP3 OH2 3663 6.593 7.838 5.966 -0.3048 -0.0256 0.3686 44255TIP3 H1 3664 6.576 7.914 6.022 0.5831 -0.5593 1.4081 44255TIP3 H2 3665 6.687 7.821 5.976 0.1062 0.4647 -2.0973 44256TIP3 OH2 3666 4.871 5.073 13.547 -0.3331 0.6322 -0.3663 44256TIP3 H1 3667 4.924 5.134 13.598 1.1983 -0.0747 -1.0824 44256TIP3 H2 3668 4.904 5.080 13.458 -0.8372 -0.4867 -0.6617 44257TIP3 OH2 3669 5.940 6.444 12.570 -0.1591 0.0950 -0.3214 44257TIP3 H1 3670 6.034 6.457 12.558 -0.3937 0.4085 -2.1530 44257TIP3 H2 3671 5.922 6.478 12.658 1.5945 -1.0022 0.5183 44258TIP3 OH2 3672 11.042 0.207 2.577 0.6581 0.1391 0.3031 44258TIP3 H1 3673 11.125 0.254 2.569 0.2717 0.5607 -1.7033 44258TIP3 H2 3674 11.034 0.189 2.671 1.2411 3.3093 1.0839 44259TIP3 OH2 3675 10.518 2.733 3.644 -0.2184 0.3022 -0.8041 44259TIP3 H1 3676 10.425 2.714 3.658 -0.2317 0.1990 -1.0346 44259TIP3 H2 3677 10.525 2.755 3.551 -0.0294 0.4156 -0.7648 44260TIP3 OH2 3678 3.739 1.121 10.095 -0.0851 0.2765 -0.2613 44260TIP3 H1 3679 3.712 1.070 10.171 0.5179 1.8298 1.0608 44260TIP3 H2 3680 3.658 1.133 10.045 -0.8454 0.5381 0.9706 44261TIP3 OH2 3681 10.608 10.883 1.082 -0.2388 0.1692 -0.0954 44261TIP3 H1 3682 10.674 10.862 1.015 1.8019 -0.4889 2.0051 44261TIP3 H2 3683 10.657 10.927 1.151 -2.2141 0.5680 1.1358 44262TIP3 OH2 3684 1.581 8.042 9.370 -0.5797 -0.6955 0.3251 44262TIP3 H1 3685 1.618 8.122 9.408 -1.9034 0.4606 -0.7326 44262TIP3 H2 3686 1.646 8.015 9.305 -0.5513 0.0488 0.0337 44263TIP3 OH2 3687 9.888 9.823 12.441 -0.3488 -0.1896 -0.3579 44263TIP3 H1 3688 9.872 9.729 12.431 -0.6156 -0.1264 -0.5165 44263TIP3 H2 3689 9.830 9.849 12.513 0.2090 -0.2759 0.1278 44264TIP3 OH2 3690 6.634 9.284 11.176 -0.2132 -1.3301 0.1005 44264TIP3 H1 3691 6.674 9.197 11.180 -0.2884 -1.4548 -1.3476 44264TIP3 H2 3692 6.703 9.343 11.206 0.5199 -1.7203 -0.7488 44265TIP3 OH2 3693 1.278 3.106 2.349 0.6379 -0.2655 -0.3765 44265TIP3 H1 3694 1.307 3.021 2.382 4.4663 0.0994 -2.2753 44265TIP3 H2 3695 1.246 3.089 2.261 1.2504 0.2305 -0.7019 44266TIP3 OH2 3696 1.396 7.828 0.597 -0.0351 -0.0584 -0.7218 44266TIP3 H1 3697 1.363 7.808 0.509 -0.9670 0.0345 -0.4083 44266TIP3 H2 3698 1.428 7.745 0.631 1.6768 0.1578 -1.6696 44267TIP3 OH2 3699 7.593 6.815 13.352 0.7670 0.1228 0.1049 44267TIP3 H1 3700 7.618 6.732 13.311 -0.1544 -0.3501 0.4595 44267TIP3 H2 3701 7.649 6.820 13.430 -0.5758 -1.2313 1.2317 44268TIP3 OH2 3702 2.521 1.609 1.102 -0.0173 0.5560 0.0315 44268TIP3 H1 3703 2.577 1.686 1.098 -0.0233 0.5236 -0.7466 44268TIP3 H2 3704 2.572 1.540 1.061 0.1641 0.0255 1.1196 44269TIP3 OH2 3705 10.566 3.337 1.228 0.4137 -0.0769 -0.1676 44269TIP3 H1 3706 10.636 3.273 1.243 0.9609 0.2809 -1.1490 44269TIP3 H2 3707 10.604 3.420 1.255 0.0857 0.0016 0.0537 44270TIP3 OH2 3708 5.104 8.940 9.632 0.1469 -0.0539 0.5353 44270TIP3 H1 3709 5.180 8.996 9.649 1.1228 -0.7493 -1.2859 44270TIP3 H2 3710 5.032 8.982 9.679 1.0059 2.3095 -0.1408 44271TIP3 OH2 3711 5.233 1.420 11.194 0.2590 -0.0299 -0.3051 44271TIP3 H1 3712 5.175 1.481 11.239 0.8090 0.4809 -0.2775 44271TIP3 H2 3713 5.263 1.360 11.262 1.7208 1.2242 0.2113 44272TIP3 OH2 3714 1.721 10.783 4.456 0.2643 0.3216 -0.5898 44272TIP3 H1 3715 1.729 10.870 4.496 1.2201 0.8271 -1.8003 44272TIP3 H2 3716 1.810 10.748 4.457 0.2266 0.1574 -1.8246 44273TIP3 OH2 3717 3.021 9.109 5.598 0.4545 -0.1862 0.2161 44273TIP3 H1 3718 3.092 9.149 5.649 -1.0411 2.3907 0.4432 44273TIP3 H2 3719 2.947 9.108 5.658 -0.6954 0.7063 -1.1406 44274TIP3 OH2 3720 4.657 10.722 14.005 -0.0166 -0.6658 0.1212 44274TIP3 H1 3721 4.600 10.723 13.928 1.1254 -0.4138 -0.7445 44274TIP3 H2 3722 4.601 10.689 14.075 -0.7444 -2.1839 -1.0997 44275TIP3 OH2 3723 7.700 5.194 4.109 -1.0915 -0.3255 -0.4374 44275TIP3 H1 3724 7.677 5.152 4.026 -0.9410 2.0091 -1.7466 44275TIP3 H2 3725 7.794 5.211 4.103 -0.8811 -0.9849 0.6550 44276TIP3 OH2 3726 10.166 0.261 12.075 -0.3377 -0.3672 -0.0252 44276TIP3 H1 3727 10.202 0.195 12.015 1.3832 0.1467 0.3904 44276TIP3 H2 3728 10.184 0.227 12.162 -0.5065 0.0953 0.1921 44277TIP3 OH2 3729 10.037 4.342 2.980 0.1007 -0.3638 -0.1667 44277TIP3 H1 3730 9.980 4.265 2.985 -0.9137 0.4369 2.0800 44277TIP3 H2 3731 10.121 4.312 3.013 0.4191 -1.0564 -1.5489 44278TIP3 OH2 3732 0.881 10.508 3.294 -0.3001 0.2536 -0.6172 44278TIP3 H1 3733 0.929 10.504 3.377 0.6614 -1.0812 -1.2056 44278TIP3 H2 3734 0.789 10.497 3.319 -0.4747 3.4676 0.5922 44279TIP3 OH2 3735 2.203 2.135 12.154 -0.0364 -0.3653 0.2565 44279TIP3 H1 3736 2.111 2.147 12.177 -0.9450 -0.0382 -2.9746 44279TIP3 H2 3737 2.201 2.075 12.079 2.4278 -0.4838 0.2064 44280TIP3 OH2 3738 6.807 11.100 3.290 0.3296 0.3498 0.2041 44280TIP3 H1 3739 6.733 11.159 3.280 0.1044 -0.2730 -2.4173 44280TIP3 H2 3740 6.771 11.024 3.336 -0.8446 -0.1700 -1.5016 44281TIP3 OH2 3741 8.465 3.098 0.410 0.1129 -0.2048 -0.0501 44281TIP3 H1 3742 8.542 3.144 0.444 0.2295 -0.4646 0.0348 44281TIP3 H2 3743 8.485 3.005 0.421 1.3443 -0.4629 -3.3284 44282TIP3 OH2 3744 3.538 2.239 4.214 0.0395 -0.1234 -0.7998 44282TIP3 H1 3745 3.495 2.187 4.282 1.0203 -1.3396 -1.0671 44282TIP3 H2 3746 3.467 2.270 4.158 -0.6512 -0.3324 -0.0513 44283TIP3 OH2 3747 6.244 0.021 11.303 0.2802 -0.1629 0.4933 44283TIP3 H1 3748 6.288 0.077 11.367 1.8161 0.7174 -1.2731 44283TIP3 H2 3749 6.151 0.043 11.312 0.6900 1.4995 0.9567 44284TIP3 OH2 3750 7.721 4.042 15.330 -0.0595 0.8328 -0.6215 44284TIP3 H1 3751 7.643 3.988 15.337 0.3989 0.0214 -1.5664 44284TIP3 H2 3752 7.708 4.094 15.250 0.6576 0.1837 -1.1757 44285TIP3 OH2 3753 3.723 11.973 4.141 -0.0311 -0.2461 0.8042 44285TIP3 H1 3754 3.768 12.043 4.188 -0.1562 1.5618 -1.5452 44285TIP3 H2 3755 3.649 12.017 4.100 1.3297 -1.0553 -2.8921 44286TIP3 OH2 3756 3.239 11.924 2.366 0.6678 -0.4555 0.1441 44286TIP3 H1 3757 3.298 11.856 2.332 -0.9114 -2.4090 1.0704 44286TIP3 H2 3758 3.187 11.879 2.433 -3.2661 0.5115 -1.9484 44287TIP3 OH2 3759 5.728 11.851 14.577 -0.2365 -0.0801 0.1701 44287TIP3 H1 3760 5.763 11.820 14.493 0.7148 -0.7639 0.7926 44287TIP3 H2 3761 5.793 11.915 14.608 1.0007 -1.9597 1.7265 44288TIP3 OH2 3762 10.888 5.240 14.631 -0.5821 -0.5246 0.7110 44288TIP3 H1 3763 10.801 5.236 14.591 -0.0093 -1.2514 -0.5050 44288TIP3 H2 3764 10.914 5.149 14.643 0.9942 -0.3953 -1.2087 44289TIP3 OH2 3765 7.456 4.292 4.204 0.1304 -0.0022 -0.0235 44289TIP3 H1 3766 7.423 4.203 4.192 -2.5522 0.7650 0.9125 44289TIP3 H2 3767 7.513 4.287 4.280 -1.3448 -0.6776 1.0987 44290TIP3 OH2 3768 9.621 4.200 1.097 -0.8477 -0.2237 0.2819 44290TIP3 H1 3769 9.698 4.144 1.099 0.8366 1.9704 0.0854 44290TIP3 H2 3770 9.653 4.287 1.123 -2.7901 1.2458 -1.8476 44291TIP3 OH2 3771 8.296 7.598 13.186 0.1948 0.1621 -0.1283 44291TIP3 H1 3772 8.249 7.516 13.171 3.0901 -1.5326 -0.6303 44291TIP3 H2 3773 8.275 7.621 13.277 -1.0020 -0.8827 -0.1078 44292TIP3 OH2 3774 9.186 10.228 0.208 0.6350 0.2208 -0.7038 44292TIP3 H1 3775 9.157 10.156 0.153 0.5793 0.5311 -1.0835 44292TIP3 H2 3776 9.209 10.187 0.292 -0.2060 -0.1209 -0.6369 44293TIP3 OH2 3777 4.988 1.536 0.351 0.2607 0.3720 -0.1888 44293TIP3 H1 3778 4.900 1.511 0.381 0.5851 0.4945 0.9051 44293TIP3 H2 3779 5.048 1.491 0.411 0.9475 0.3184 -0.9050 44294TIP3 OH2 3780 2.711 1.608 5.088 -0.2052 0.3666 0.2620 44294TIP3 H1 3781 2.759 1.530 5.062 0.1602 -0.5715 3.2994 44294TIP3 H2 3782 2.758 1.681 5.047 0.7180 -0.8505 -0.9121 44295TIP3 OH2 3783 7.919 0.484 2.388 -0.5373 0.3378 -0.1320 44295TIP3 H1 3784 7.920 0.482 2.292 0.8516 0.5346 -0.1434 44295TIP3 H2 3785 7.830 0.457 2.411 -1.8541 3.0905 -1.5108 44296TIP3 OH2 3786 3.843 4.806 15.146 0.2453 0.4893 -0.0974 44296TIP3 H1 3787 3.925 4.794 15.194 -0.0510 0.7027 0.4732 44296TIP3 H2 3788 3.777 4.819 15.214 -0.2220 0.5768 -0.5596 44297TIP3 OH2 3789 8.793 9.261 2.848 0.2647 -0.5760 -0.4381 44297TIP3 H1 3790 8.758 9.264 2.759 -0.3856 0.4013 -0.1701 44297TIP3 H2 3791 8.786 9.170 2.874 -1.7612 -0.4902 -0.5379 44298TIP3 OH2 3792 4.113 1.307 13.700 0.0661 -0.5407 -0.0645 44298TIP3 H1 3793 4.042 1.314 13.764 0.2962 1.0380 0.0537 44298TIP3 H2 3794 4.071 1.276 13.620 -0.7436 0.2886 0.0294 44299TIP3 OH2 3795 4.474 4.367 10.344 0.2580 -0.2006 0.4338 44299TIP3 H1 3796 4.535 4.310 10.389 0.4543 -0.9112 -0.6918 44299TIP3 H2 3797 4.417 4.308 10.295 1.2766 0.5287 -1.7917 44300TIP3 OH2 3798 6.037 5.078 2.376 -0.7551 -0.6327 0.1186 44300TIP3 H1 3799 6.082 5.047 2.297 0.5156 0.5899 0.3213 44300TIP3 H2 3800 6.036 5.003 2.434 0.4645 -0.8828 -0.1543 44301TIP3 OH2 3801 0.831 5.866 11.023 0.3374 0.2529 0.4871 44301TIP3 H1 3802 0.882 5.946 11.018 0.8776 0.0152 1.7913 44301TIP3 H2 3803 0.884 5.807 11.076 -0.3035 -0.7735 0.0191 44302TIP3 OH2 3804 5.296 2.693 12.289 0.4342 -0.0641 -0.2796 44302TIP3 H1 3805 5.249 2.764 12.246 -0.0862 0.0883 0.5166 44302TIP3 H2 3806 5.234 2.659 12.354 1.9471 1.1793 1.9207 44303TIP3 OH2 3807 3.221 8.858 11.168 0.3001 0.5032 -0.7287 44303TIP3 H1 3808 3.151 8.875 11.105 0.4513 -0.2107 -1.0989 44303TIP3 H2 3809 3.218 8.764 11.182 1.0344 0.5015 -0.5592 44304TIP3 OH2 3810 0.337 4.038 12.932 -0.2882 -0.0322 -0.0285 44304TIP3 H1 3811 0.401 4.095 12.974 0.1696 -1.2265 0.9607 44304TIP3 H2 3812 0.343 4.059 12.839 1.6802 -0.2210 0.0153 44305TIP3 OH2 3813 10.702 3.429 11.445 -0.4778 -0.4505 0.3491 44305TIP3 H1 3814 10.783 3.435 11.496 0.4730 0.8828 -1.2389 44305TIP3 H2 3815 10.720 3.362 11.379 -0.6140 -0.0424 -0.1058 44306TIP3 OH2 3816 8.744 3.823 14.831 0.2486 -0.0848 -0.0258 44306TIP3 H1 3817 8.675 3.761 14.856 -0.0626 0.6925 1.1463 44306TIP3 H2 3818 8.816 3.805 14.892 0.1444 0.6919 0.3477 44307TIP3 OH2 3819 9.894 3.576 11.079 0.3984 -0.6149 -0.3082 44307TIP3 H1 3820 9.897 3.492 11.125 2.6404 0.0542 0.8903 44307TIP3 H2 3821 9.946 3.562 11.000 0.7069 -0.3947 -0.1467 44308TIP3 OH2 3822 0.321 0.011 13.459 0.4651 0.2711 -0.1215 44308TIP3 H1 3823 0.300 0.052 13.375 -2.2157 -0.4485 0.1270 44308TIP3 H2 3824 0.317 12.040 13.441 2.0082 0.0841 0.3665 44309TIP3 OH2 3825 11.635 0.893 5.158 0.1899 0.8071 0.3664 44309TIP3 H1 3826 11.631 0.971 5.102 -1.4626 -0.0584 -0.8319 44309TIP3 H2 3827 11.564 0.906 5.221 1.7390 1.5507 2.0351 44310TIP3 OH2 3828 1.195 11.678 12.662 0.0011 -0.5003 0.2747 44310TIP3 H1 3829 1.123 11.617 12.648 -1.1441 0.9419 -0.4527 44310TIP3 H2 3830 1.192 11.698 12.756 -1.5274 0.6194 0.0427 44311TIP3 OH2 3831 8.491 3.834 5.070 0.6995 0.1460 -0.0042 44311TIP3 H1 3832 8.571 3.866 5.111 1.4081 0.1224 -1.3146 44311TIP3 H2 3833 8.495 3.869 4.981 -0.5663 -0.1702 -0.1987 44312TIP3 OH2 3834 6.801 0.588 14.333 -0.3189 -0.2176 -0.1616 44312TIP3 H1 3835 6.888 0.627 14.326 -0.7102 0.5870 -0.8191 44312TIP3 H2 3836 6.811 0.498 14.302 0.7214 -0.8680 1.9139 44313TIP3 OH2 3837 0.396 9.091 2.876 0.7351 0.2930 0.5872 44313TIP3 H1 3838 0.478 9.087 2.827 0.9846 1.4132 0.8890 44313TIP3 H2 3839 0.343 9.020 2.839 1.1692 0.6787 -0.8548 44314TIP3 OH2 3840 6.128 12.038 1.597 0.0589 -0.9719 0.8057 44314TIP3 H1 3841 6.052 12.079 1.636 0.6829 -0.4634 1.5085 44314TIP3 H2 3842 6.093 11.964 1.547 -0.9376 -0.4047 0.6465 44315TIP3 OH2 3843 3.968 6.992 2.160 -0.0087 0.5351 -0.4845 44315TIP3 H1 3844 3.873 6.992 2.161 -0.0838 2.0646 -2.0137 44315TIP3 H2 3845 3.993 7.069 2.212 0.5296 -0.9668 1.6435 44316TIP3 OH2 3846 2.657 0.611 11.517 -0.4294 -0.3248 -0.4594 44316TIP3 H1 3847 2.601 0.580 11.588 0.0178 1.2028 0.6169 44316TIP3 H2 3848 2.715 0.537 11.497 1.2463 -0.0069 2.6600 44317TIP3 OH2 3849 11.611 3.085 14.478 0.3377 -0.2803 -0.1089 44317TIP3 H1 3850 11.696 3.121 14.504 0.4470 -2.0666 2.5055 44317TIP3 H2 3851 11.547 3.149 14.508 0.6903 0.6730 -1.3185 44318TIP3 OH2 3852 8.894 10.133 9.213 -0.0524 0.1277 -0.7527 44318TIP3 H1 3853 8.850 10.061 9.169 0.5865 -1.4011 1.0090 44318TIP3 H2 3854 8.824 10.196 9.231 -0.5898 0.0731 -2.4686 44319TIP3 OH2 3855 1.224 5.564 13.141 0.5659 -0.1927 0.8100 44319TIP3 H1 3856 1.287 5.567 13.070 0.6265 -1.2397 0.8101 44319TIP3 H2 3857 1.140 5.548 13.098 0.1822 1.7053 0.7574 44320TIP3 OH2 3858 5.622 3.121 12.076 -0.1656 -1.0079 0.6209 44320TIP3 H1 3859 5.661 3.137 12.162 0.0917 0.4948 0.2613 44320TIP3 H2 3860 5.546 3.066 12.094 1.1613 -2.6469 1.5189 44321TIP3 OH2 3861 6.858 11.606 1.003 0.3948 -0.1578 0.4925 44321TIP3 H1 3862 6.813 11.577 1.082 -1.3443 -0.6842 -0.6267 44321TIP3 H2 3863 6.788 11.637 0.945 1.6065 0.1858 -0.8598 44322TIP3 OH2 3864 11.443 1.781 12.390 0.3125 0.4322 0.1533 44322TIP3 H1 3865 11.440 1.686 12.403 0.1281 0.0746 -2.0507 44322TIP3 H2 3866 11.351 1.806 12.376 0.6147 0.4111 -2.1665 44323TIP3 OH2 3867 1.672 1.361 12.252 -0.0008 0.0861 -0.2297 44323TIP3 H1 3868 1.628 1.435 12.294 0.5294 0.2254 0.0907 44323TIP3 H2 3869 1.750 1.345 12.306 -0.3089 -0.9544 -0.0581 44324TIP3 OH2 3870 11.843 2.750 2.426 -0.4213 -0.4395 -0.2433 44324TIP3 H1 3871 11.892 2.809 2.483 0.7552 -1.6184 0.0272 44324TIP3 H2 3872 11.781 2.806 2.380 -1.8197 0.4955 2.5581 44325TIP3 OH2 3873 3.868 4.643 13.709 0.2788 -0.5772 -0.2061 44325TIP3 H1 3874 3.889 4.654 13.616 -0.5370 -1.7785 -0.5564 44325TIP3 H2 3875 3.922 4.569 13.737 -0.1022 -0.7517 0.0634 44326TIP3 OH2 3876 2.188 8.495 2.922 -0.3951 -0.3789 0.0326 44326TIP3 H1 3877 2.259 8.523 2.980 -0.2402 1.6691 -1.0685 44326TIP3 H2 3878 2.166 8.573 2.871 -2.1547 -1.4793 -0.9950 44327TIP3 OH2 3879 11.543 1.493 13.064 -0.2775 0.0433 0.1032 44327TIP3 H1 3880 11.543 1.538 13.148 -2.0774 1.0008 -0.3518 44327TIP3 H2 3881 11.455 1.456 13.056 -1.4422 2.8325 -2.7091 44328TIP3 OH2 3882 12.091 5.194 3.951 -0.1980 0.0890 0.4611 44328TIP3 H1 3883 12.001 5.213 3.976 -0.1005 0.4500 0.5394 44328TIP3 H2 3884 0.003 5.144 4.025 -0.8271 -1.5202 -0.2789 44329TIP3 OH2 3885 4.157 6.096 4.085 -0.2905 -0.6819 0.1567 44329TIP3 H1 3886 4.110 6.136 4.158 0.1865 0.5016 -0.1714 44329TIP3 H2 3887 4.093 6.094 4.014 0.1221 0.9003 -0.2815 44330TIP3 OH2 3888 4.558 1.457 0.743 0.3732 0.0370 -0.0659 44330TIP3 H1 3889 4.550 1.521 0.813 -0.9432 -0.6675 0.4642 44330TIP3 H2 3890 4.469 1.424 0.731 0.4639 0.4641 -2.3971 44331TIP3 OH2 3891 2.140 1.626 11.216 0.1407 0.1101 -0.2134 44331TIP3 H1 3892 2.213 1.631 11.277 0.2766 -0.8795 -0.2826 44331TIP3 H2 3893 2.179 1.602 11.132 -0.2571 -0.4084 -0.2564 44332TIP3 OH2 3894 1.351 10.959 4.006 0.2471 0.5964 -0.1274 44332TIP3 H1 3895 1.376 10.956 4.098 0.1506 -0.1850 -0.1138 44332TIP3 H2 3896 1.256 10.950 4.007 0.2256 0.8069 -0.2931 44333TIP3 OH2 3897 9.440 4.670 1.394 -0.0492 0.9290 0.7618 44333TIP3 H1 3898 9.442 4.740 1.329 -0.1914 0.3782 0.1463 44333TIP3 H2 3899 9.349 4.638 1.392 0.4155 -0.4385 -0.2662 44334TIP3 OH2 3900 3.555 8.535 14.697 -0.6356 -0.5192 0.4032 44334TIP3 H1 3901 3.616 8.462 14.695 0.1621 0.1287 0.6207 44334TIP3 H2 3902 3.490 8.514 14.629 -0.5620 -1.5324 0.6329 44335TIP3 OH2 3903 8.228 9.400 13.053 -0.7992 -0.2260 0.3439 44335TIP3 H1 3904 8.223 9.387 13.147 -0.9176 0.0192 0.3724 44335TIP3 H2 3905 8.136 9.407 13.025 -0.7790 2.5405 0.6170 44336TIP3 OH2 3906 1.270 0.705 14.745 0.0734 -0.2384 0.2864 44336TIP3 H1 3907 1.209 0.754 14.689 -0.8743 -0.8682 0.7384 44336TIP3 H2 3908 1.294 0.629 14.693 -0.1113 -0.3669 0.3861 44337TIP3 OH2 3909 9.678 8.197 12.218 0.3198 -0.2381 -0.5890 44337TIP3 H1 3910 9.739 8.231 12.153 -1.6447 1.9222 -1.4515 44337TIP3 H2 3911 9.630 8.127 12.172 0.7393 -0.5248 -0.5898 44338TIP3 OH2 3912 7.517 0.061 9.483 -0.4930 -0.3785 0.0332 44338TIP3 H1 3913 7.602 0.093 9.515 0.3501 0.6591 -2.9249 44338TIP3 H2 3914 7.481 0.134 9.433 -2.5760 -1.2617 0.1267 44339TIP3 OH2 3915 2.432 11.726 1.833 -0.1057 -0.2453 -0.6591 44339TIP3 H1 3916 2.382 11.717 1.914 0.4291 0.3425 -0.2534 44339TIP3 H2 3917 2.366 11.734 1.765 -0.5666 0.7266 -0.1083 44340TIP3 OH2 3918 5.546 11.490 14.768 0.1315 -0.5060 -0.3657 44340TIP3 H1 3919 5.543 11.580 14.801 -1.0242 -0.6398 -0.0436 44340TIP3 H2 3920 5.571 11.499 14.676 -1.5041 0.3032 -0.7679 44341TIP3 OH2 3921 5.923 4.955 10.400 0.5800 0.0493 -0.0749 44341TIP3 H1 3922 5.898 5.046 10.387 -2.5470 -0.6507 0.1928 44341TIP3 H2 3923 6.008 4.959 10.444 0.8426 2.7773 -0.6703 44342TIP3 OH2 3924 6.941 0.112 1.813 0.7233 -0.0018 0.3823 44342TIP3 H1 3925 6.887 0.034 1.823 0.5410 0.1842 0.8539 44342TIP3 H2 3926 6.935 0.157 1.897 0.9399 0.4482 0.1616 44343TIP3 OH2 3927 7.705 7.898 14.556 -0.0624 0.2907 1.0437 44343TIP3 H1 3928 7.671 7.977 14.598 0.0910 0.0163 1.6859 44343TIP3 H2 3929 7.736 7.844 14.628 0.3468 -0.1168 0.5662 44344TIP3 OH2 3930 11.209 8.403 2.241 -0.6734 -0.8046 -0.2723 44344TIP3 H1 3931 11.185 8.454 2.163 -1.4585 -1.3388 -0.3849 44344TIP3 H2 3932 11.184 8.459 2.314 0.4402 -0.1227 -0.3843 44345TIP3 OH2 3933 1.500 10.650 13.887 -0.2746 -0.4029 0.6353 44345TIP3 H1 3934 1.545 10.567 13.870 -0.4489 -0.2622 -0.6627 44345TIP3 H2 3935 1.471 10.644 13.978 -0.7478 -1.9909 0.4112 44346TIP3 OH2 3936 9.445 9.809 3.359 -0.2691 0.1257 -0.4482 44346TIP3 H1 3937 9.445 9.714 3.370 0.9611 -0.1482 -2.3416 44346TIP3 H2 3938 9.360 9.829 3.320 -0.3286 -0.2783 -0.5288 44347TIP3 OH2 3939 12.006 11.588 0.475 -0.2191 0.3856 -0.4281 44347TIP3 H1 3940 12.002 11.569 0.381 -0.7886 -0.2449 -0.2879 44347TIP3 H2 3941 11.928 11.545 0.511 0.2260 0.2538 0.4003 44348TIP3 OH2 3942 5.463 11.325 4.190 0.4700 -0.0515 0.3033 44348TIP3 H1 3943 5.405 11.251 4.171 0.0129 0.7182 -1.5186 44348TIP3 H2 3944 5.439 11.391 4.124 0.0938 2.1662 2.5169 44349TIP3 OH2 3945 8.027 4.644 0.432 0.0039 -0.4523 -0.0374 44349TIP3 H1 3946 8.109 4.687 0.407 -0.6749 0.5438 -0.5966 44349TIP3 H2 3947 8.047 4.550 0.426 0.8930 -0.2303 -0.8845 44350TIP3 OH2 3948 11.771 3.924 1.202 0.6432 0.3087 0.6069 44350TIP3 H1 3949 11.790 4.017 1.190 -0.7927 0.5238 -0.2282 44350TIP3 H2 3950 11.685 3.923 1.245 0.2277 -0.6316 -0.2078 44351TIP3 OH2 3951 3.835 9.292 15.092 0.2794 -0.7526 0.8053 44351TIP3 H1 3952 3.746 9.314 15.064 0.6479 -0.5134 -0.2208 44351TIP3 H2 3953 3.879 9.377 15.101 0.2797 -0.8494 1.7436 44352TIP3 OH2 3954 5.504 7.209 15.339 0.2399 -0.3297 -0.1977 44352TIP3 H1 3955 5.433 7.268 15.364 0.7710 -0.2014 1.0638 44352TIP3 H2 3956 5.468 7.121 15.350 0.7448 -0.3165 2.1009 44353TIP3 OH2 3957 5.927 6.952 2.777 -0.4034 -0.3699 -1.1494 44353TIP3 H1 3958 6.002 6.969 2.720 0.9075 0.6895 0.7790 44353TIP3 H2 3959 5.915 7.033 2.826 -3.0715 -0.3823 -1.5866 44354TIP3 OH2 3960 9.529 3.268 0.433 -0.0384 -0.0493 -0.1008 44354TIP3 H1 3961 9.543 3.323 0.356 0.6996 -0.6089 -0.3687 44354TIP3 H2 3962 9.616 3.257 0.471 -0.5681 1.3824 1.6331 44355TIP3 OH2 3963 1.679 1.098 14.726 -0.4397 -0.0517 0.1155 44355TIP3 H1 3964 1.733 1.020 14.711 0.2865 0.4963 -0.2220 44355TIP3 H2 3965 1.591 1.064 14.743 0.2659 -1.0679 2.1348 44356TIP3 OH2 3966 4.456 1.196 0.508 -0.0874 0.1447 0.0004 44356TIP3 H1 3967 4.444 1.171 0.600 0.1498 1.3651 0.3797 44356TIP3 H2 3968 4.406 1.277 0.498 -0.5040 -0.2275 -1.0815 44357TIP3 OH2 3969 7.258 1.938 11.917 -0.3212 -0.1205 0.1460 44357TIP3 H1 3970 7.191 1.940 11.985 -0.0012 0.7006 0.4534 44357TIP3 H2 3971 7.241 1.857 11.868 -1.7533 0.2447 -0.0025 44358TIP3 OH2 3972 5.419 1.774 1.999 -0.5860 0.5158 -0.1916 44358TIP3 H1 3973 5.451 1.816 2.079 -0.1051 -2.0747 1.0937 44358TIP3 H2 3974 5.325 1.791 1.998 -0.6786 0.1913 1.2395 44359TIP3 OH2 3975 7.258 3.281 3.127 -0.4130 1.0414 0.2685 44359TIP3 H1 3976 7.240 3.271 3.220 -1.5338 -2.3991 -0.2032 44359TIP3 H2 3977 7.283 3.194 3.097 -1.3337 1.7352 -2.9033 44360TIP3 OH2 3978 6.424 5.290 14.483 0.6741 0.4858 -0.3046 44360TIP3 H1 3979 6.455 5.378 14.504 -0.0835 0.8603 -0.7403 44360TIP3 H2 3980 6.503 5.236 14.482 1.0160 0.9055 1.1987 44361TIP3 OH2 3981 11.281 9.021 4.101 0.0488 0.3058 -0.9607 44361TIP3 H1 3982 11.287 9.112 4.129 -0.1297 -0.2597 1.1021 44361TIP3 H2 3983 11.313 9.021 4.011 0.3210 2.3427 -0.9114 44362TIP3 OH2 3984 8.575 9.090 2.777 1.0560 0.1767 -0.2912 44362TIP3 H1 3985 8.521 9.168 2.790 1.8488 0.7544 -0.3810 44362TIP3 H2 3986 8.596 9.061 2.866 -0.8595 -1.1183 -0.2067 44363TIP3 OH2 3987 0.033 5.387 12.424 0.0266 -1.0438 0.0915 44363TIP3 H1 3988 0.115 5.424 12.456 -0.2001 -0.9741 0.6040 44363TIP3 H2 3989 0.053 5.357 12.336 0.2507 0.1910 -0.2961 44364TIP3 OH2 3990 1.916 0.306 15.285 -0.3958 -0.1491 0.4567 44364TIP3 H1 3991 1.872 0.260 15.357 0.3600 0.1463 1.1267 44364TIP3 H2 3992 1.992 0.252 15.265 -1.3319 -0.9499 -1.0751 44365TIP3 OH2 3993 10.545 9.339 4.207 -0.0700 -0.1720 0.3062 44365TIP3 H1 3994 10.554 9.339 4.112 0.6871 1.4494 0.3334 44365TIP3 H2 3995 10.457 9.374 4.222 0.5344 1.4877 0.1868 44366TIP3 OH2 3996 11.420 4.966 13.884 0.3569 0.3253 -0.2990 44366TIP3 H1 3997 11.483 5.033 13.913 0.2007 0.1353 0.5064 44366TIP3 H2 3998 11.395 4.921 13.965 -0.6972 0.2948 -0.6351 44367TIP3 OH2 3999 5.625 10.959 2.254 0.2672 -0.8112 -0.6925 44367TIP3 H1 4000 5.660 11.038 2.212 0.3012 0.4003 1.4681 44367TIP3 H2 4001 5.674 10.887 2.214 0.1279 0.2200 -2.8319 44368TIP3 OH2 4002 11.932 1.523 12.805 0.0848 0.6699 -0.3855 44368TIP3 H1 4003 11.876 1.541 12.729 -0.4686 -0.0405 -0.1594 44368TIP3 H2 4004 12.018 1.557 12.780 -0.4999 2.0492 -0.6338 44369TIP3 OH2 4005 10.675 1.834 13.586 0.1108 -0.3554 -0.3440 44369TIP3 H1 4006 10.676 1.930 13.585 -0.1171 -0.3566 -1.0670 44369TIP3 H2 4007 10.589 1.811 13.620 0.4146 -0.3092 0.4803 44370TIP3 OH2 4008 3.400 11.681 1.401 0.2424 -0.3072 0.5240 44370TIP3 H1 4009 3.435 11.595 1.426 -0.4451 -0.8736 -0.3652 44370TIP3 H2 4010 3.306 11.666 1.390 0.5002 -0.2381 -2.6592 44371TIP3 OH2 4011 1.141 8.890 14.530 -0.3932 -0.3262 -0.3535 44371TIP3 H1 4012 1.056 8.905 14.571 -0.2811 -0.5584 -0.0356 44371TIP3 H2 4013 1.198 8.862 14.601 -0.4539 -1.7189 -0.8222 44372TIP3 OH2 4014 10.380 9.611 4.087 0.1725 0.1275 0.2177 44372TIP3 H1 4015 10.446 9.610 4.018 0.9827 0.1601 0.9765 44372TIP3 H2 4016 10.330 9.692 4.072 0.6054 0.3391 -0.0760 44373TIP3 OH2 4017 6.457 5.232 1.757 -0.8603 0.3700 0.1987 44373TIP3 H1 4018 6.362 5.237 1.762 -1.1289 -0.7235 -2.1658 44373TIP3 H2 4019 6.483 5.307 1.703 -0.3110 0.8990 1.1686 44374TIP3 OH2 4020 8.173 8.826 0.995 -0.5428 0.0229 0.2752 44374TIP3 H1 4021 8.195 8.734 1.001 0.7836 0.4238 3.6121 44374TIP3 H2 4022 8.226 8.868 1.063 -1.5233 3.1613 -0.7288 44375TIP3 OH2 4023 0.998 8.464 2.735 0.0658 -0.1975 0.2464 44375TIP3 H1 4024 0.909 8.489 2.711 0.3023 0.5156 0.0816 44375TIP3 H2 4025 1.024 8.528 2.802 0.6310 -0.0782 -0.0767 44376TIP3 OH2 4026 4.615 5.402 1.932 0.3169 0.1889 0.2277 44376TIP3 H1 4027 4.619 5.352 2.013 1.2049 1.1083 0.7683 44376TIP3 H2 4028 4.702 5.441 1.922 0.2526 0.0485 -1.2054 44377TIP3 OH2 4029 5.971 3.912 0.192 -0.3708 0.0804 -0.1690 44377TIP3 H1 4030 5.951 3.874 0.278 1.0897 -1.3348 -0.3951 44377TIP3 H2 4031 5.933 3.999 0.195 -0.7510 -0.0995 1.7534 44378TIP3 OH2 4032 8.134 6.352 11.422 -0.0091 -0.7061 -0.0339 44378TIP3 H1 4033 8.229 6.354 11.406 0.2044 0.9083 1.1646 44378TIP3 H2 4034 8.101 6.431 11.378 -0.3069 0.4064 2.0763 44379TIP3 OH2 4035 2.075 9.653 10.696 -0.1414 0.6077 0.6548 44379TIP3 H1 4036 2.143 9.719 10.682 1.2077 -1.2859 -2.8787 44379TIP3 H2 4037 1.998 9.687 10.650 0.1043 0.3957 0.0793 44380TIP3 OH2 4038 6.863 0.340 0.408 0.7389 0.3066 -1.1116 44380TIP3 H1 4039 6.954 0.339 0.438 -0.1326 -3.5239 2.3358 44380TIP3 H2 4040 6.844 0.249 0.388 -2.6400 0.7410 -0.4387 44381TIP3 OH2 4041 10.186 10.443 5.483 0.2735 -0.2823 0.1037 44381TIP3 H1 4042 10.134 10.363 5.473 -1.3478 0.9228 -2.1691 44381TIP3 H2 4043 10.195 10.454 5.578 -0.4267 -2.5340 0.4946 44382TIP3 OH2 4044 2.965 3.860 14.022 0.2315 -0.1551 0.2071 44382TIP3 H1 4045 3.033 3.922 14.046 -0.4229 0.7564 -0.2035 44382TIP3 H2 4046 2.936 3.889 13.935 -0.1143 -1.0171 0.0257 44383TIP3 OH2 4047 5.309 1.462 10.417 -0.2363 0.5635 0.2871 44383TIP3 H1 4048 5.390 1.411 10.423 -0.7421 -0.8134 -2.5640 44383TIP3 H2 4049 5.332 1.549 10.451 1.8853 -0.3072 1.2427 44384TIP3 OH2 4050 5.810 9.694 12.042 -0.5238 -0.3628 -0.1494 44384TIP3 H1 4051 5.734 9.691 12.100 -0.6537 -3.3090 -0.3232 44384TIP3 H2 4052 5.821 9.604 12.012 1.9115 0.3318 -1.6451 44385TIP3 OH2 4053 0.818 9.077 15.431 -0.3329 0.5191 -0.0045 44385TIP3 H1 4054 0.774 9.017 15.370 -0.0241 1.0614 -0.7784 44385TIP3 H2 4055 0.801 9.039 0.057 -1.7512 0.3476 -0.3271 44386TIP3 OH2 4056 3.482 4.357 3.207 1.1727 0.5027 0.4679 44386TIP3 H1 4057 3.396 4.352 3.248 0.8800 1.5607 0.0154 44386TIP3 H2 4058 3.474 4.301 3.129 0.7085 1.0455 0.1193 44387TIP3 OH2 4059 8.974 4.437 4.166 0.5587 -0.3324 0.3220 44387TIP3 H1 4060 9.065 4.448 4.138 0.8765 -0.0461 1.4093 44387TIP3 H2 4061 8.954 4.517 4.215 -0.1272 -0.5868 0.4635 44388TIP3 OH2 4062 10.203 10.895 2.504 -0.7228 -0.0199 -0.4094 44388TIP3 H1 4063 10.254 10.975 2.491 -0.0206 -0.6046 -1.4801 44388TIP3 H2 4064 10.247 10.849 2.576 0.0539 -0.3313 -1.0657 44389TIP3 OH2 4065 6.592 2.399 11.577 -0.1985 -0.2692 0.2277 44389TIP3 H1 4066 6.498 2.393 11.556 -0.0916 -0.8118 -0.1228 44389TIP3 H2 4067 6.605 2.333 11.645 -0.2145 0.3471 0.8479 44390TIP3 OH2 4068 3.524 1.707 9.695 -0.0065 -0.0347 -0.0346 44390TIP3 H1 4069 3.441 1.753 9.697 -1.3881 -2.3561 0.1157 44390TIP3 H2 4070 3.564 1.733 9.612 -0.3961 1.8745 0.3504 44391TIP3 OH2 4071 8.680 6.037 13.472 -0.9630 -0.0919 -0.6467 44391TIP3 H1 4072 8.759 6.062 13.422 -1.1270 -0.2680 -1.0024 44391TIP3 H2 4073 8.629 5.985 13.410 -0.4629 -1.6058 0.1768 44392TIP3 OH2 4074 9.828 9.182 11.386 0.1968 -0.0925 0.8979 44392TIP3 H1 4075 9.813 9.234 11.465 0.6300 0.3764 0.6777 44392TIP3 H2 4076 9.922 9.161 11.389 0.4376 0.7817 0.0040 44393TIP3 OH2 4077 6.609 9.592 0.083 -0.1149 0.1048 -0.1583 44393TIP3 H1 4078 6.629 9.516 0.139 -1.2040 0.4025 0.6591 44393TIP3 H2 4079 6.522 9.621 0.111 0.5936 2.1472 0.0932 44394TIP3 OH2 4080 11.775 1.630 5.050 -1.0770 0.0945 0.2509 44394TIP3 H1 4081 11.789 1.673 5.135 -1.0791 -1.0465 0.8531 44394TIP3 H2 4082 11.767 1.702 4.988 1.8677 0.9744 0.7156 44395TIP3 OH2 4083 1.197 3.666 13.533 -0.0620 -0.3363 0.0273 44395TIP3 H1 4084 1.282 3.705 13.512 -0.1070 0.3043 0.9956 44395TIP3 H2 4085 1.185 3.682 13.627 -1.4482 -0.0232 -0.1787 44396TIP3 OH2 4086 2.729 3.675 14.406 -0.1721 -0.2014 -0.8067 44396TIP3 H1 4087 2.807 3.729 14.417 -0.8516 0.2301 3.8648 44396TIP3 H2 4088 2.684 3.713 14.331 2.7937 1.1145 -2.0795 44397TIP3 OH2 4089 8.169 7.130 12.807 -0.1764 -0.3271 0.2641 44397TIP3 H1 4090 8.162 7.074 12.730 1.1109 1.4766 -1.2607 44397TIP3 H2 4091 8.129 7.213 12.780 1.0380 0.6164 1.2277 44398TIP3 OH2 4092 11.840 5.016 13.741 -0.1243 0.0789 0.2829 44398TIP3 H1 4093 11.838 4.956 13.666 -0.7982 -0.9624 1.1055 44398TIP3 H2 4094 11.931 5.012 13.771 -0.0730 -0.2215 0.0959 44399TIP3 OH2 4095 1.383 1.841 12.469 -0.0974 0.4276 -0.1464 44399TIP3 H1 4096 1.459 1.787 12.491 -0.1106 -0.3383 -1.8405 44399TIP3 H2 4097 1.311 1.779 12.461 -0.5994 0.9782 0.0652 44400TIP3 OH2 4098 0.806 7.346 1.056 -0.2130 0.0490 -0.2282 44400TIP3 H1 4099 0.747 7.382 1.122 -2.1848 -2.5063 -0.4238 44400TIP3 H2 4100 0.890 7.337 1.101 -0.3426 2.3011 0.5634 44401TIP3 OH2 4101 10.443 1.170 3.989 -0.0375 0.1967 -0.1835 44401TIP3 H1 4102 10.462 1.262 4.007 0.4385 0.1926 -0.6224 44401TIP3 H2 4103 10.486 1.122 4.059 -1.6575 0.3777 0.9815 44402TIP3 OH2 4104 10.700 0.447 13.668 0.0499 -0.3855 0.8500 44402TIP3 H1 4105 10.733 0.357 13.664 -0.0080 -0.4459 1.6355 44402TIP3 H2 4106 10.759 0.491 13.730 -0.5784 -0.1593 1.2885 44403TIP3 OH2 4107 0.231 2.155 3.232 -1.0180 0.1173 0.7421 44403TIP3 H1 4108 0.301 2.105 3.190 -1.6142 0.1998 -0.4203 44403TIP3 H2 4109 0.256 2.246 3.220 -1.5155 0.1642 -0.1018 44404TIP3 OH2 4110 8.207 9.648 12.432 -0.0498 0.4898 -0.6064 44404TIP3 H1 4111 8.153 9.617 12.359 0.1357 0.1344 -0.5937 44404TIP3 H2 4112 8.295 9.655 12.396 -0.2694 2.0899 -0.9232 44405TIP3 OH2 4113 4.604 3.012 0.080 0.1662 -0.0338 -0.1685 44405TIP3 H1 4114 4.662 3.073 0.035 0.9416 -1.6215 -1.4064 44405TIP3 H2 4115 4.662 2.951 0.125 -0.5747 -0.4852 0.2049 44406TIP3 OH2 4116 0.048 10.243 1.921 0.5105 0.3976 -0.1718 44406TIP3 H1 4117 0.020 10.294 1.845 0.4859 0.2613 -0.2538 44406TIP3 H2 4118 0.049 10.306 1.993 -1.8237 0.0322 0.2575 44407TIP3 OH2 4119 10.855 4.503 2.225 0.0145 -0.3396 -0.5146 44407TIP3 H1 4120 10.917 4.576 2.219 2.7091 -2.2193 1.9171 44407TIP3 H2 4121 10.878 4.445 2.152 1.3226 -1.1002 0.4620 44408TIP3 OH2 4122 2.900 7.389 2.511 0.2239 0.5918 0.1050 44408TIP3 H1 4123 2.976 7.335 2.533 1.6690 1.8546 -1.5039 44408TIP3 H2 4124 2.892 7.451 2.584 -0.3170 -0.5490 1.0611 44409TIP3 OH2 4125 8.675 6.732 14.893 -0.1460 -0.3173 0.3245 44409TIP3 H1 4126 8.732 6.795 14.848 -0.4708 -1.6091 -2.0749 44409TIP3 H2 4127 8.587 6.753 14.862 -0.4274 -1.0700 0.6038 44410TIP3 OH2 4128 4.151 11.307 5.491 0.0404 0.3156 -0.6403 44410TIP3 H1 4129 4.174 11.336 5.579 1.4930 -0.6372 -0.6697 44410TIP3 H2 4130 4.217 11.346 5.434 0.1341 -0.4383 -1.0707 44411TIP3 OH2 4131 5.507 10.980 15.056 -0.7002 -0.6193 0.6791 44411TIP3 H1 4132 5.502 10.915 15.126 2.5248 -2.7966 -0.8266 44411TIP3 H2 4133 5.596 11.015 15.062 -1.5907 1.9853 -0.0717 44412TIP3 OH2 4134 0.598 11.850 5.401 0.1794 -0.0965 0.2960 44412TIP3 H1 4135 0.600 11.805 5.485 1.4074 1.7033 1.3049 44412TIP3 H2 4136 0.507 11.841 5.371 0.5139 -3.9000 -0.0656 44413TIP3 OH2 4137 0.019 8.617 13.303 0.0044 0.6993 0.1468 44413TIP3 H1 4138 0.113 8.600 13.306 0.0241 0.9234 1.9579 44413TIP3 H2 4139 12.102 8.531 13.294 0.3622 0.5455 0.0112 44414TIP3 OH2 4140 1.238 6.077 2.421 -0.4682 -0.1181 -0.0838 44414TIP3 H1 4141 1.167 6.015 2.437 -0.2834 -0.6525 -1.2053 44414TIP3 H2 4142 1.240 6.085 2.326 0.0573 0.9830 0.0133 44415TIP3 OH2 4143 1.904 2.995 3.535 0.4422 -0.2564 0.8493 44415TIP3 H1 4144 1.922 2.911 3.492 2.4672 0.9406 -0.8028 44415TIP3 H2 4145 1.990 3.033 3.551 -0.4420 2.4098 -0.3183 44416TIP3 OH2 4146 8.513 8.291 2.171 0.0403 0.0872 -0.1199 44416TIP3 H1 4147 8.487 8.322 2.258 1.5943 0.0980 0.3640 44416TIP3 H2 4148 8.500 8.368 2.114 1.8051 1.0111 0.6707 44417TIP3 OH2 4149 3.127 2.131 3.087 -0.1671 -0.5621 -0.7927 44417TIP3 H1 4150 3.109 2.221 3.060 -0.1689 -0.4569 -0.4462 44417TIP3 H2 4151 3.055 2.109 3.146 0.3299 -0.4713 -0.1532 44418TIP3 OH2 4152 7.605 0.970 4.111 -0.0246 -0.0295 0.1396 44418TIP3 H1 4153 7.516 0.973 4.074 -0.0396 0.0428 0.1800 44418TIP3 H2 4154 7.649 1.045 4.071 0.6656 -1.2441 -1.4814 44419TIP3 OH2 4155 4.373 0.268 11.494 -0.0738 0.3412 0.2022 44419TIP3 H1 4156 4.456 0.293 11.454 0.5166 -1.3114 0.3053 44419TIP3 H2 4157 4.350 0.185 11.452 0.1428 -1.0351 2.5802 44420TIP3 OH2 4158 10.390 7.335 10.801 -0.7410 0.0736 -0.1354 44420TIP3 H1 4159 10.348 7.304 10.881 -2.8114 -0.0233 -1.1996 44420TIP3 H2 4160 10.417 7.255 10.755 -0.6178 0.0858 -0.0843 44421TIP3 OH2 4161 10.884 11.113 2.612 0.4948 0.3018 0.0283 44421TIP3 H1 4162 10.819 11.117 2.682 0.9115 0.6234 0.4031 44421TIP3 H2 4163 10.963 11.149 2.651 0.4677 1.4488 -0.9217 44422TIP3 OH2 4164 10.902 9.413 12.274 -0.0437 0.6524 -0.3596 44422TIP3 H1 4165 10.861 9.387 12.192 -0.4586 1.4486 -0.4094 44422TIP3 H2 4166 10.831 9.453 12.325 -0.0473 -0.7533 0.8116 44423TIP3 OH2 4167 1.093 1.007 0.643 -0.0910 0.1809 -0.2518 44423TIP3 H1 4168 1.163 1.041 0.698 0.0982 0.1327 -0.4610 44423TIP3 H2 4169 1.018 1.064 0.661 -0.3799 -0.5292 0.9294 44424TIP3 OH2 4170 8.099 3.490 0.359 -0.8641 0.4745 0.7604 44424TIP3 H1 4171 8.031 3.503 0.425 -0.4272 -1.1641 1.5882 44424TIP3 H2 4172 8.162 3.560 0.376 0.4277 -1.2075 3.7139 44425TIP3 OH2 4173 10.791 10.334 13.205 0.0708 0.3754 0.3685 44425TIP3 H1 4174 10.731 10.305 13.273 -0.8615 2.3470 0.4564 44425TIP3 H2 4175 10.860 10.381 13.252 0.9448 -0.6782 0.1562 44426TIP3 OH2 4176 9.634 7.086 12.898 -0.3339 -0.1480 -0.5363 44426TIP3 H1 4177 9.665 7.175 12.916 1.8358 -1.0852 0.8678 44426TIP3 H2 4178 9.673 7.064 12.814 0.5997 -0.3209 -0.0834 44427TIP3 OH2 4179 3.851 2.478 13.911 -0.1260 -0.0550 -0.4968 44427TIP3 H1 4180 3.820 2.475 14.002 1.4402 1.0200 0.1120 44427TIP3 H2 4181 3.824 2.394 13.874 0.5168 -1.1651 1.4107 44428TIP3 OH2 4182 8.575 4.905 0.995 -0.1193 -0.5126 0.0219 44428TIP3 H1 4183 8.648 4.923 0.937 -0.4220 2.6530 0.4214 44428TIP3 H2 4184 8.593 4.957 1.073 -1.3176 -2.1089 1.4575 44429TIP3 OH2 4185 1.246 9.183 1.299 0.2069 -0.1319 -0.6065 44429TIP3 H1 4186 1.279 9.129 1.227 1.4564 0.5683 -0.5857 44429TIP3 H2 4187 1.249 9.126 1.376 -0.1565 -0.5644 -0.9073 44430TIP3 OH2 4188 4.608 10.779 2.441 -0.4364 0.3276 -1.0782 44430TIP3 H1 4189 4.569 10.735 2.517 -1.3361 1.9170 -0.5714 44430TIP3 H2 4190 4.698 10.748 2.439 -0.1711 0.7885 1.1064 44431TIP3 OH2 4191 0.009 1.403 9.540 0.0284 0.4270 -0.5267 44431TIP3 H1 4192 12.091 1.411 9.626 1.9897 1.6291 0.3749 44431TIP3 H2 4193 0.046 1.314 9.539 1.2124 0.8772 0.5048 44432TIP3 OH2 4194 9.944 7.251 3.101 0.4747 0.0005 0.1792 44432TIP3 H1 4195 10.032 7.274 3.072 0.1198 1.6968 0.3256 44432TIP3 H2 4196 9.889 7.259 3.023 0.2193 0.4093 0.3947 44433TIP3 OH2 4197 11.772 1.658 13.351 -0.2996 0.2382 -0.2414 44433TIP3 H1 4198 11.732 1.743 13.369 -0.5928 0.4568 -1.7561 44433TIP3 H2 4199 11.762 1.646 13.256 -0.3647 -1.5378 -0.0587 44434TIP3 OH2 4200 9.486 6.133 0.333 0.0903 -0.0954 -0.0007 44434TIP3 H1 4201 9.463 6.041 0.319 -0.0081 -0.2074 0.8237 44434TIP3 H2 4202 9.442 6.179 0.262 -1.1053 -0.5321 0.4191 44435TIP3 OH2 4203 1.060 10.296 10.594 -0.1040 -0.3059 0.0387 44435TIP3 H1 4204 1.024 10.285 10.506 -0.0376 -0.4116 0.0247 44435TIP3 H2 4205 1.155 10.306 10.580 -0.2425 1.1309 -0.0251 44436TIP3 OH2 4206 11.241 11.459 9.993 -0.8849 0.1116 0.3227 44436TIP3 H1 4207 11.171 11.404 10.028 -1.8506 -0.6842 -2.5243 44436TIP3 H2 4208 11.196 11.526 9.942 0.2856 -0.7491 -2.0474 44437TIP3 OH2 4209 1.541 10.441 6.371 -0.1187 0.4529 0.0134 44437TIP3 H1 4210 1.608 10.459 6.437 -0.5702 0.1718 0.5540 44437TIP3 H2 4211 1.587 10.449 6.287 0.7333 -0.2747 0.3951 44438TIP3 OH2 4212 10.977 0.380 13.488 -0.6025 0.0261 0.3866 44438TIP3 H1 4213 11.040 0.384 13.416 -2.0539 -1.5367 -1.0569 44438TIP3 H2 4214 10.941 0.469 13.493 0.3351 0.4475 -0.0238 44439TIP3 OH2 4215 11.068 4.167 4.605 -0.1480 0.4802 -0.1325 44439TIP3 H1 4216 11.042 4.107 4.534 0.1027 0.7448 -0.4520 44439TIP3 H2 4217 11.159 4.189 4.585 0.1909 -0.0841 0.7311 44440TIP3 OH2 4218 6.604 2.860 3.215 -0.3308 0.7117 -0.0179 44440TIP3 H1 4219 6.614 2.941 3.166 -2.3464 1.1585 0.2187 44440TIP3 H2 4220 6.515 2.865 3.252 -0.5365 -1.6195 -0.0503 44441TIP3 OH2 4221 6.705 11.573 11.852 0.5615 -0.2016 -0.7469 44441TIP3 H1 4222 6.677 11.489 11.815 0.9724 -0.9268 0.5055 44441TIP3 H2 4223 6.753 11.616 11.782 0.2208 -0.9538 -1.4512 44442TIP3 OH2 4224 6.630 0.916 2.686 0.3032 0.4211 -0.7789 44442TIP3 H1 4225 6.718 0.910 2.723 -0.6660 -1.5232 1.3943 44442TIP3 H2 4226 6.640 0.882 2.597 1.6359 -0.4869 -0.3207 44443TIP3 OH2 4227 11.483 5.279 1.179 -0.0148 0.0218 -0.3871 44443TIP3 H1 4228 11.517 5.348 1.122 -1.0400 0.2865 -0.7077 44443TIP3 H2 4229 11.431 5.223 1.121 -2.9608 1.5430 0.5550 44444TIP3 OH2 4230 3.710 5.434 8.315 0.6185 0.2569 0.0703 44444TIP3 H1 4231 3.782 5.473 8.365 0.2385 -0.8269 1.5138 44444TIP3 H2 4232 3.724 5.465 8.225 0.5960 3.3219 1.0106 44445TIP3 OH2 4233 3.440 3.774 14.303 -0.0617 0.0666 0.3851 44445TIP3 H1 4234 3.412 3.852 14.351 0.4023 0.1988 0.4381 44445TIP3 H2 4235 3.381 3.705 14.335 -0.2364 0.3147 0.6056 44446TIP3 OH2 4236 8.247 6.080 14.658 0.1235 -0.1318 0.3234 44446TIP3 H1 4237 8.306 6.122 14.594 0.0336 0.0584 0.3653 44446TIP3 H2 4238 8.214 6.153 14.711 1.4359 -0.4331 1.6318 44447TIP3 OH2 4239 11.097 3.100 4.350 0.2593 -0.3884 -0.2358 44447TIP3 H1 4240 11.030 3.033 4.361 0.5583 -0.4774 1.1719 44447TIP3 H2 4241 11.180 3.054 4.362 0.4748 0.1933 0.5870 44448TIP3 OH2 4242 11.869 4.019 0.209 -0.1514 0.4085 -0.4804 44448TIP3 H1 4243 11.841 3.932 0.180 2.6897 -1.1060 0.8398 44448TIP3 H2 4244 11.904 4.060 0.129 -0.7745 0.0328 -0.9589 44449TIP3 OH2 4245 9.450 4.298 11.459 -0.5562 -0.0324 0.0442 44449TIP3 H1 4246 9.527 4.242 11.450 -0.7517 -0.1927 -0.7606 44449TIP3 H2 4247 9.379 4.247 11.421 -0.6157 0.9968 -1.3190 44450TIP3 OH2 4248 6.024 9.823 3.844 0.2861 -0.0268 0.7092 44450TIP3 H1 4249 6.085 9.749 3.849 0.6541 0.2070 -0.2821 44450TIP3 H2 4250 5.997 9.837 3.935 -0.2109 -1.7402 0.8621 44451TIP3 OH2 4251 7.595 2.939 9.238 0.2291 -0.2497 0.2228 44451TIP3 H1 4252 7.616 2.997 9.165 -1.5532 0.8246 0.5153 44451TIP3 H2 4253 7.556 2.861 9.198 -1.4913 0.6755 0.0170 44452TIP3 OH2 4254 9.594 12.022 10.812 0.4110 -0.3366 0.1830 44452TIP3 H1 4255 9.569 11.983 10.896 1.6052 -0.2371 0.5975 44452TIP3 H2 4256 9.514 12.064 10.781 -0.1715 -0.7728 1.0436 44453TIP3 OH2 4257 7.034 1.175 3.265 -0.3983 0.4862 0.6100 44453TIP3 H1 4258 7.004 1.122 3.338 0.4848 -0.5745 0.2223 44453TIP3 H2 4259 7.064 1.257 3.305 -1.6942 0.7038 1.2177 44454TIP3 OH2 4260 8.516 2.318 0.977 0.1677 -0.5705 0.3387 44454TIP3 H1 4261 8.475 2.400 1.006 0.4063 -0.0410 -0.7615 44454TIP3 H2 4262 8.570 2.291 1.051 -1.7814 -1.0547 1.6756 44455TIP3 OH2 4263 1.973 11.049 9.890 -0.4614 0.1463 0.1702 44455TIP3 H1 4264 1.979 11.129 9.837 -1.3925 -0.5288 -1.0073 44455TIP3 H2 4265 1.987 10.978 9.827 -0.3729 -0.6347 1.0648 44456TIP3 OH2 4266 9.597 4.547 4.626 -0.1656 0.1579 -0.5211 44456TIP3 H1 4267 9.547 4.497 4.562 -0.8777 1.3546 -0.9232 44456TIP3 H2 4268 9.574 4.638 4.609 0.5589 0.5837 0.6533 44457TIP3 OH2 4269 7.206 11.550 2.355 0.4898 0.1404 -0.6033 44457TIP3 H1 4270 7.192 11.465 2.395 -3.6073 1.1083 0.4224 44457TIP3 H2 4271 7.194 11.535 2.261 0.3214 -0.4711 -0.4852 44458TIP3 OH2 4272 8.109 6.190 14.230 0.5756 -0.8008 0.2162 44458TIP3 H1 4273 8.051 6.149 14.295 -0.4729 -0.3917 -0.4413 44458TIP3 H2 4274 8.108 6.283 14.252 -0.3751 -0.5539 -0.8171 44459TIP3 OH2 4275 1.569 11.047 0.797 0.1527 -0.1178 -0.3126 44459TIP3 H1 4276 1.525 11.082 0.719 1.3203 -1.4161 -1.6046 44459TIP3 H2 4277 1.654 11.017 0.765 0.8562 -0.2666 1.5751 44460TIP3 OH2 4278 5.481 5.521 12.942 -0.4123 -0.1729 -0.0273 44460TIP3 H1 4279 5.509 5.435 12.914 -0.6354 -0.1329 -0.3782 44460TIP3 H2 4280 5.406 5.505 13.000 0.4641 -0.2937 1.1152 44461TIP3 OH2 4281 6.847 4.620 1.681 0.3299 -0.4942 -0.1407 44461TIP3 H1 4282 6.886 4.689 1.628 -2.3765 -0.3360 -2.0948 44461TIP3 H2 4283 6.794 4.666 1.746 0.7135 -0.7411 0.3592 44462TIP3 OH2 4284 7.755 10.364 0.966 -0.1817 0.2962 -0.2349 44462TIP3 H1 4285 7.808 10.301 1.014 -0.7368 -0.4406 -0.5746 44462TIP3 H2 4286 7.701 10.406 1.034 -1.3251 -1.0959 -0.2275 44463TIP3 OH2 4287 11.377 0.214 2.153 0.1384 -0.3410 0.2822 44463TIP3 H1 4288 11.396 0.158 2.077 -0.7721 -0.8852 0.4343 44463TIP3 H2 4289 11.461 0.222 2.199 0.9649 0.8938 -1.3418 44464TIP3 OH2 4290 3.782 1.532 10.004 -0.2596 0.6287 0.8172 44464TIP3 H1 4291 3.757 1.440 10.016 -0.3986 0.6567 0.7390 44464TIP3 H2 4292 3.877 1.529 9.992 -0.0602 0.6167 2.2159 44465TIP3 OH2 4293 1.829 2.310 12.770 0.7433 0.0313 0.0232 44465TIP3 H1 4294 1.760 2.273 12.825 1.0828 0.2518 0.6052 44465TIP3 H2 4295 1.886 2.236 12.748 0.5305 -0.0817 -0.1531 44466TIP3 OH2 4296 10.585 1.870 0.230 0.9193 -0.1939 0.0961 44466TIP3 H1 4297 10.521 1.925 0.185 -0.7584 0.0594 2.6447 44466TIP3 H2 4298 10.648 1.846 0.161 -0.4360 1.6879 -1.9283 44467TIP3 OH2 4299 9.975 9.342 4.982 -0.5506 -0.0204 -0.1100 44467TIP3 H1 4300 10.049 9.339 4.921 -0.1971 0.8737 0.2491 44467TIP3 H2 4301 10.014 9.366 5.066 -1.0064 -1.4544 0.5302 44468TIP3 OH2 4302 7.083 7.768 13.308 -0.3744 0.2990 0.3032 44468TIP3 H1 4303 7.082 7.697 13.372 -0.6962 -0.0752 -0.1189 44468TIP3 H2 4304 7.175 7.793 13.302 -0.5400 1.7364 2.4522 44469TIP3 OH2 4305 11.915 3.623 3.177 0.2177 -0.2888 -0.3462 44469TIP3 H1 4306 12.000 3.647 3.142 0.0699 -1.0589 -1.2851 44469TIP3 H2 4307 11.935 3.582 3.261 0.9993 -2.3345 -1.4563 44470TIP3 OH2 4308 10.071 8.795 2.127 -0.0787 -0.3333 0.0931 44470TIP3 H1 4309 10.103 8.723 2.073 -1.9706 -0.3785 -1.0230 44470TIP3 H2 4310 10.060 8.868 2.066 -0.9290 0.0323 0.6614 44471TIP3 OH2 4311 5.285 4.373 11.167 0.0296 0.1476 0.0744 44471TIP3 H1 4312 5.377 4.392 11.150 0.3432 -0.3059 1.1463 44471TIP3 H2 4313 5.257 4.443 11.227 0.1977 -0.7032 1.1865 44472TIP3 OH2 4314 4.903 4.949 12.151 0.2232 0.7797 -0.3967 44472TIP3 H1 4315 4.885 5.026 12.206 -0.8353 -0.2966 0.8386 44472TIP3 H2 4316 4.863 4.970 12.067 -2.5911 0.5303 0.7526 44473TIP3 OH2 4317 10.855 2.683 4.585 0.0036 -0.1180 -0.3161 44473TIP3 H1 4318 10.838 2.616 4.519 0.5496 -1.3696 0.7612 44473TIP3 H2 4319 10.829 2.765 4.544 -0.3947 -0.9533 -1.7890 44474TIP3 OH2 4320 4.707 10.863 3.391 0.7932 0.1112 -0.6734 44474TIP3 H1 4321 4.792 10.887 3.428 0.4976 0.4155 -0.1662 44474TIP3 H2 4322 4.701 10.768 3.405 -0.1731 0.4616 2.0241 44475TIP3 OH2 4323 2.122 6.637 11.487 0.0771 -0.5163 0.9384 44475TIP3 H1 4324 2.046 6.685 11.520 0.8063 1.4125 -0.0280 44475TIP3 H2 4325 2.141 6.676 11.402 -0.5941 -4.0589 -1.0176 44476TIP3 OH2 4326 12.065 3.921 13.791 0.2735 0.7097 -0.1841 44476TIP3 H1 4327 12.101 3.918 13.879 3.5154 -0.6427 -1.3905 44476TIP3 H2 4328 11.971 3.904 13.802 0.8627 -1.2973 2.8297 44477TIP3 OH2 4329 3.390 4.671 5.109 -0.5869 0.6056 0.0997 44477TIP3 H1 4330 3.402 4.704 5.020 1.0038 -2.2501 -0.8814 44477TIP3 H2 4331 3.470 4.697 5.155 0.3724 -1.1472 -0.4899 44478TIP3 OH2 4332 5.605 1.808 11.877 -0.1630 -1.1064 -0.1286 44478TIP3 H1 4333 5.531 1.806 11.816 0.1780 0.0326 -0.6105 44478TIP3 H2 4334 5.643 1.895 11.866 -0.1385 -0.8259 1.7928 44479TIP3 OH2 4335 11.393 8.438 2.990 -0.2182 -0.1665 0.3148 44479TIP3 H1 4336 11.299 8.427 3.003 -0.5272 2.5190 1.1214 44479TIP3 H2 4337 11.421 8.493 3.063 1.9681 -0.7808 0.0123 44480TIP3 OH2 4338 7.420 3.858 0.899 -0.3677 -0.7531 0.7055 44480TIP3 H1 4339 7.481 3.813 0.957 0.2105 0.1478 0.8279 44480TIP3 H2 4340 7.476 3.916 0.847 -1.0161 -0.6721 0.0962 44481TIP3 OH2 4341 3.678 0.544 11.829 0.7338 0.0999 -0.0954 44481TIP3 H1 4342 3.650 0.613 11.769 -1.8425 0.0305 0.8697 44481TIP3 H2 4343 3.715 0.591 11.904 -0.3323 0.4490 0.2351 44482TIP3 OH2 4344 11.162 10.714 13.140 -0.3892 -0.0216 -0.4059 44482TIP3 H1 4345 11.230 10.702 13.206 0.4832 -0.5740 -1.3861 44482TIP3 H2 4346 11.126 10.627 13.125 -1.7652 0.3421 0.5323 44483TIP3 OH2 4347 9.450 5.652 14.073 0.0296 0.2508 -0.3489 44483TIP3 H1 4348 9.412 5.582 14.125 1.8345 -0.4702 0.0678 44483TIP3 H2 4349 9.536 5.667 14.112 1.4287 -0.2490 -3.0029 44484TIP3 OH2 4350 11.212 1.144 10.725 -0.0537 0.4673 -0.3042 44484TIP3 H1 4351 11.276 1.206 10.688 -0.1380 0.8294 0.1426 44484TIP3 H2 4352 11.128 1.189 10.715 -0.1470 0.3100 -0.2105 44485TIP3 OH2 4353 11.960 1.245 5.694 0.5702 -0.2945 0.2645 44485TIP3 H1 4354 12.036 1.290 5.657 0.4573 -0.5305 -0.2728 44485TIP3 H2 4355 11.991 1.157 5.713 0.5150 -0.2960 0.3518 44486TIP3 OH2 4356 9.586 2.299 12.212 -0.0939 -0.1812 -0.3280 44486TIP3 H1 4357 9.596 2.349 12.131 -0.4886 -1.0754 -0.9499 44486TIP3 H2 4358 9.559 2.363 12.277 1.7747 0.8350 -0.5070 44487TIP3 OH2 4359 5.105 4.222 0.365 0.1907 -0.4309 0.0145 44487TIP3 H1 4360 5.135 4.155 0.426 0.6408 1.3772 1.8821 44487TIP3 H2 4361 5.177 4.233 0.302 1.5634 0.5834 1.6788 44488TIP3 OH2 4362 10.517 5.915 13.028 -0.0527 0.1910 0.1256 44488TIP3 H1 4363 10.587 5.854 13.050 -0.0563 -0.1270 -0.7322 44488TIP3 H2 4364 10.481 5.941 13.113 1.0948 0.3620 0.5766 44489TIP3 OH2 4365 1.785 3.384 3.681 -0.3243 0.2030 -0.7065 44489TIP3 H1 4366 1.802 3.357 3.591 -0.9112 1.3830 -1.1913 44489TIP3 H2 4367 1.703 3.433 3.676 -1.7000 -1.7930 0.8836 44490TIP3 OH2 4368 3.963 11.117 4.027 -0.8809 -0.1422 -0.0817 44490TIP3 H1 4369 3.997 11.108 4.115 0.3055 -0.1508 -0.5257 44490TIP3 H2 4370 3.956 11.028 3.994 0.5235 -0.0705 -0.6542 44491TIP3 OH2 4371 11.631 5.304 11.868 -0.0907 0.2028 -0.0392 44491TIP3 H1 4372 11.570 5.354 11.923 -1.7048 -1.8287 0.1480 44491TIP3 H2 4373 11.590 5.304 11.782 0.3092 -0.0952 -0.2325 44492TIP3 OH2 4374 9.124 10.083 12.411 -0.4626 0.1529 -0.3094 44492TIP3 H1 4375 9.178 10.020 12.363 -2.1236 -1.1269 -0.6017 44492TIP3 H2 4376 9.034 10.053 12.397 -1.2687 2.1921 0.1648 44493TIP3 OH2 4377 10.390 8.259 3.099 0.3788 0.5069 -0.2608 44493TIP3 H1 4378 10.411 8.166 3.091 0.0288 0.3651 0.4022 44493TIP3 H2 4379 10.331 8.264 3.175 -0.2054 1.1764 -0.7517 44494TIP3 OH2 4380 11.525 3.355 6.342 0.1775 0.5045 -0.5447 44494TIP3 H1 4381 11.602 3.410 6.357 1.8719 -1.8010 -0.3053 44494TIP3 H2 4382 11.460 3.387 6.405 2.2136 0.2116 1.8499 44495TIP3 OH2 4383 11.971 2.118 2.861 0.3038 0.1256 0.4933 44495TIP3 H1 4384 11.972 2.155 2.772 0.2941 -0.8593 0.0713 44495TIP3 H2 4385 11.878 2.100 2.877 0.2609 0.6507 0.8609 44496TIP3 OH2 4386 10.183 3.106 10.802 0.4818 -0.2466 -0.2660 44496TIP3 H1 4387 10.210 3.032 10.748 -0.9427 0.1989 -1.6600 44496TIP3 H2 4388 10.251 3.172 10.789 0.7081 -0.5492 -0.6246 44497TIP3 OH2 4389 4.689 7.371 10.884 0.0339 0.3806 -0.4041 44497TIP3 H1 4390 4.611 7.330 10.921 0.8169 1.2063 2.4534 44497TIP3 H2 4391 4.698 7.333 10.797 -3.1681 -0.2005 -0.5854 44498TIP3 OH2 4392 5.693 0.822 0.628 -0.2172 -0.3953 0.4197 44498TIP3 H1 4393 5.680 0.917 0.617 -0.8862 -0.4528 0.6529 44498TIP3 H2 4394 5.782 0.806 0.597 -0.1689 0.2823 0.1908 44499TIP3 OH2 4395 0.212 7.353 0.503 -0.0820 0.1867 -0.2058 44499TIP3 H1 4396 0.229 7.361 0.597 0.0829 -1.6964 -0.0392 44499TIP3 H2 4397 0.136 7.409 0.488 -0.1142 0.5162 1.0470 44500TIP3 OH2 4398 5.956 2.656 8.767 -0.0864 -0.2571 0.2401 44500TIP3 H1 4399 5.862 2.637 8.777 0.1399 -1.2200 0.6721 44500TIP3 H2 4400 5.997 2.613 8.843 0.9256 -1.6473 -1.0204 44501TIP3 OH2 4401 6.155 10.976 14.273 -0.3985 -0.1922 0.1974 44501TIP3 H1 4402 6.087 11.005 14.212 -0.1396 -2.1711 -1.1153 44501TIP3 H2 4403 6.237 10.997 14.230 -0.2120 -1.0632 0.1002 44502TIP3 OH2 4404 6.657 10.535 14.439 0.2446 0.2164 0.1489 44502TIP3 H1 4405 6.699 10.616 14.469 2.4643 -1.1323 0.8912 44502TIP3 H2 4406 6.667 10.474 14.513 -2.2471 -0.4919 -0.0145 44503TIP3 OH2 4407 1.217 8.369 10.912 0.0771 0.1256 0.4653 44503TIP3 H1 4408 1.290 8.426 10.937 -0.1403 0.1302 1.1084 44503TIP3 H2 4409 1.252 8.281 10.922 -0.2679 0.1130 1.6097 44504TIP3 OH2 4410 0.422 0.200 10.713 0.0050 -0.6972 0.4326 44504TIP3 H1 4411 0.344 0.234 10.756 -0.4968 -0.4946 -0.5955 44504TIP3 H2 4412 0.406 0.106 10.705 -0.2761 -0.6067 -0.0639 44505TIP3 OH2 4413 10.451 9.296 12.915 -0.2101 -0.6001 0.1950 44505TIP3 H1 4414 10.484 9.332 12.998 -1.2882 -0.2533 0.4924 44505TIP3 H2 4415 10.414 9.211 12.939 3.4879 -2.6617 -0.7174 44506TIP3 OH2 4416 2.832 2.660 3.625 -0.8801 0.0108 0.2045 44506TIP3 H1 4417 2.744 2.638 3.653 -0.3739 -1.8529 0.4574 44506TIP3 H2 4418 2.848 2.747 3.662 -1.7509 -0.6235 2.2193 44507TIP3 OH2 4419 5.110 3.758 12.745 0.1531 0.2626 -0.7187 44507TIP3 H1 4420 5.026 3.757 12.790 1.4028 1.2190 1.8063 44507TIP3 H2 4421 5.154 3.678 12.775 1.4612 1.4933 0.8345 44508TIP3 OH2 4422 5.052 2.157 11.133 0.9068 -0.4571 -0.0749 44508TIP3 H1 4423 5.001 2.223 11.087 1.0514 -0.6637 -0.5421 44508TIP3 H2 4424 5.080 2.200 11.214 -1.3133 -0.8474 0.9632 44509TIP3 OH2 4425 9.092 11.116 1.784 -0.5044 -0.4907 0.3290 44509TIP3 H1 4426 9.071 11.138 1.875 0.2304 -1.7717 0.8296 44509TIP3 H2 4427 9.188 11.113 1.782 -0.3250 2.4496 -1.2307 44510TIP3 OH2 4428 1.168 9.806 3.877 -0.4107 0.3922 -0.6582 44510TIP3 H1 4429 1.221 9.741 3.830 -0.7641 1.4066 -2.5623 44510TIP3 H2 4430 1.216 9.821 3.959 1.6633 0.4512 -1.8174 44511TIP3 OH2 4431 4.667 9.227 13.211 0.1362 0.5025 -0.3894 44511TIP3 H1 4432 4.577 9.203 13.187 -0.2823 -0.3009 1.7253 44511TIP3 H2 4433 4.665 9.323 13.216 -0.3742 0.5449 -1.1509 44512TIP3 OH2 4434 3.060 6.637 11.790 -0.2141 -0.0120 0.3958 44512TIP3 H1 4435 3.057 6.658 11.697 1.3714 0.0814 0.3487 44512TIP3 H2 4436 3.019 6.712 11.833 -1.1745 -0.1608 -0.2133 44513TIP3 OH2 4437 2.000 8.115 12.483 -0.2109 0.3681 -0.2206 44513TIP3 H1 4438 1.977 8.026 12.508 1.0484 -0.2795 -1.2563 44513TIP3 H2 4439 1.928 8.144 12.428 -1.0271 0.3083 0.7968 44514TIP3 OH2 4440 9.654 10.762 6.055 0.7469 -0.9191 -0.2583 44514TIP3 H1 4441 9.572 10.740 6.098 0.9799 -0.7949 0.2632 44514TIP3 H2 4442 9.717 10.769 6.126 1.3403 -1.5915 -0.7035 44515TIP3 OH2 4443 6.031 3.353 15.131 -0.2853 -0.1323 -0.9509 44515TIP3 H1 4444 6.029 3.269 15.175 -0.3033 -0.4324 -1.5139 44515TIP3 H2 4445 5.990 3.337 15.046 -1.8631 0.8104 -0.4279 44516TIP3 OH2 4446 10.061 10.438 13.694 0.1752 0.6088 0.2904 44516TIP3 H1 4447 10.025 10.405 13.612 -0.0581 0.9432 0.2594 44516TIP3 H2 4448 10.041 10.532 13.693 0.6917 0.7220 0.4560 44517TIP3 OH2 4449 0.147 11.129 12.618 -0.2337 -0.2219 -0.1980 44517TIP3 H1 4450 0.166 11.136 12.711 -2.9899 1.4330 0.3441 44517TIP3 H2 4451 0.067 11.076 12.614 -1.1143 1.1291 -1.4337 44518TIP3 OH2 4452 9.138 3.315 4.625 -0.0069 0.6509 0.3481 44518TIP3 H1 4453 9.115 3.408 4.617 -0.7940 0.3800 -0.6740 44518TIP3 H2 4454 9.229 3.311 4.595 -0.4796 0.8670 -1.2179 44519TIP3 OH2 4455 4.012 2.079 2.402 -0.3380 0.3560 0.3020 44519TIP3 H1 4456 3.962 2.024 2.342 1.0420 1.2132 -1.7520 44519TIP3 H2 4457 4.064 2.135 2.345 1.5605 0.7746 2.3263 44520TIP3 OH2 4458 10.700 9.576 14.027 0.0690 -0.4405 -0.1019 44520TIP3 H1 4459 10.707 9.529 13.944 0.0540 0.1376 -0.4348 44520TIP3 H2 4460 10.611 9.557 14.058 0.3119 -1.2254 0.1318 44521TIP3 OH2 4461 6.260 3.332 4.038 -0.1530 -0.4243 -0.7357 44521TIP3 H1 4462 6.342 3.329 3.989 0.4724 0.4451 0.2180 44521TIP3 H2 4463 6.270 3.263 4.103 0.4773 0.6351 0.3321 44522TIP3 OH2 4464 10.866 0.962 11.454 0.3198 -0.1071 0.2391 44522TIP3 H1 4465 10.901 1.002 11.374 1.5380 0.2826 0.9327 44522TIP3 H2 4466 10.882 1.026 11.522 0.1504 -0.8165 0.9605 44523TIP3 OH2 4467 9.920 8.739 4.531 -0.2520 0.2638 0.5415 44523TIP3 H1 4468 9.930 8.658 4.480 -1.1339 -0.3096 1.2601 44523TIP3 H2 4469 10.010 8.767 4.548 0.0653 0.0745 -0.6827 44524TIP3 OH2 4470 0.123 2.666 9.644 0.6665 0.5749 0.0505 44524TIP3 H1 4471 0.118 2.611 9.566 0.7666 1.4218 -0.5646 44524TIP3 H2 4472 0.201 2.720 9.630 0.5937 0.8464 0.6629 44525TIP3 OH2 4473 11.607 12.016 0.185 -0.6751 0.2672 -0.2984 44525TIP3 H1 4474 11.700 11.994 0.194 -0.7317 -0.3996 -1.1764 44525TIP3 H2 4475 11.575 12.021 0.276 0.0955 -0.0257 0.0006 44526TIP3 OH2 4476 0.377 10.576 3.822 0.1948 -0.2126 0.1401 44526TIP3 H1 4477 0.460 10.527 3.824 -0.4028 -1.2512 0.3097 44526TIP3 H2 4478 0.388 10.644 3.888 0.8399 -0.4667 0.3051 44527TIP3 OH2 4479 11.926 10.422 2.817 -0.2491 -0.6218 -0.0774 44527TIP3 H1 4480 11.929 10.510 2.853 -1.3546 -0.5641 -0.0697 44527TIP3 H2 4481 11.958 10.431 2.727 -0.2375 -0.2373 -0.0333 44528TIP3 OH2 4482 11.247 7.888 10.326 -0.4717 0.0950 -0.5490 44528TIP3 H1 4483 11.318 7.887 10.390 -1.9507 -0.9166 1.1603 44528TIP3 H2 4484 11.257 7.806 10.277 -1.1772 -0.6763 0.5601 44529TIP3 OH2 4485 0.524 2.433 0.365 -0.0356 0.3559 0.1494 44529TIP3 H1 4486 0.540 2.355 0.419 -1.3225 -1.1327 -1.4780 44529TIP3 H2 4487 0.611 2.463 0.339 0.5299 -2.8835 -2.2772 44530TIP3 OH2 4488 6.263 3.257 10.524 -0.1715 0.3981 -0.1170 44530TIP3 H1 4489 6.268 3.343 10.482 -1.8646 0.4833 -0.2047 44530TIP3 H2 4490 6.170 3.246 10.544 0.0756 -1.2676 0.2112 44531TIP3 OH2 4491 0.481 3.895 14.706 -0.3902 -0.6054 0.1084 44531TIP3 H1 4492 0.441 3.851 14.632 0.1218 0.0824 -0.5875 44531TIP3 H2 4493 0.459 3.987 14.695 -0.2433 -0.4835 0.7666 44532TIP3 OH2 4494 6.367 2.311 4.871 0.1387 0.2073 0.8148 44532TIP3 H1 4495 6.420 2.371 4.924 0.6286 0.8310 -0.3356 44532TIP3 H2 4496 6.312 2.265 4.934 1.5746 0.0292 1.9863 44533TIP3 OH2 4497 4.358 5.419 1.632 -0.1276 -0.6683 -0.4999 44533TIP3 H1 4498 4.375 5.513 1.638 -0.8072 -0.6466 2.0435 44533TIP3 H2 4499 4.274 5.413 1.587 1.0652 -0.2656 -2.9869 44534TIP3 OH2 4500 10.930 3.264 0.406 0.1117 -0.1649 0.1548 44534TIP3 H1 4501 10.852 3.319 0.414 0.0285 -0.4391 1.5073 44534TIP3 H2 4502 10.976 3.276 0.489 1.8619 0.4900 -0.8481 44535TIP3 OH2 4503 5.906 11.172 0.215 -0.0128 0.3373 0.1769 44535TIP3 H1 4504 5.862 11.239 0.267 -1.8919 -0.6717 -0.0539 44535TIP3 H2 4505 5.877 11.187 0.125 2.3173 1.3444 -0.5075 44536TIP3 OH2 4506 4.275 1.956 14.146 -0.5972 0.1615 0.3111 44536TIP3 H1 4507 4.257 2.032 14.202 0.8381 0.7475 0.0140 44536TIP3 H2 4508 4.319 1.993 14.069 -1.1266 -0.8181 -0.4919 44537TIP3 OH2 4509 6.564 6.944 0.300 0.0745 -0.0136 -0.6759 44537TIP3 H1 4510 6.638 6.981 0.347 -1.0803 1.3303 0.1883 44537TIP3 H2 4511 6.487 6.972 0.351 -1.0564 -0.8808 -1.8381 44538TIP3 OH2 4512 10.709 7.717 15.067 0.1394 0.1638 0.2794 44538TIP3 H1 4513 10.747 7.673 14.991 2.5636 1.0367 0.8747 44538TIP3 H2 4514 10.763 7.796 15.078 -1.5383 1.1808 1.6126 44539TIP3 OH2 4515 1.517 7.730 2.595 -0.1596 0.1619 0.5865 44539TIP3 H1 4516 1.603 7.764 2.569 0.4135 0.3138 2.4921 44539TIP3 H2 4517 1.530 7.636 2.605 -0.5217 0.0223 -0.1565 44540TIP3 OH2 4518 5.972 8.944 0.583 0.0370 0.7177 0.7962 44540TIP3 H1 4519 5.885 8.908 0.602 0.3729 -0.8202 -0.3431 44540TIP3 H2 4520 6.028 8.910 0.652 -0.1909 1.4488 1.3505 44541TIP3 OH2 4521 10.588 6.965 4.376 -0.1647 -0.2101 0.1402 44541TIP3 H1 4522 10.607 7.054 4.346 0.4339 0.8963 3.3712 44541TIP3 H2 4523 10.666 6.939 4.426 -1.2049 -1.6805 1.0763 44542TIP3 OH2 4524 3.263 3.759 0.095 0.6460 -0.1724 -0.1517 44542TIP3 H1 4525 3.291 3.825 0.030 -1.1048 -0.0980 -0.8904 44542TIP3 H2 4526 3.303 3.788 0.177 0.7538 1.2521 -0.6694 44543TIP3 OH2 4527 0.053 8.675 4.968 0.1144 -0.0810 -0.3614 44543TIP3 H1 4528 0.057 8.756 4.918 0.7146 -0.1054 -0.3525 44543TIP3 H2 4529 0.135 8.631 4.950 0.4609 0.0324 0.8465 44544TIP3 OH2 4530 10.829 7.350 3.572 -0.6532 0.1888 -0.5018 44544TIP3 H1 4531 10.750 7.385 3.613 -0.2965 0.7933 -0.3153 44544TIP3 H2 4532 10.891 7.423 3.572 -0.2947 -0.1026 -1.1926 44545TIP3 OH2 4533 7.940 2.669 11.883 -0.4696 0.2656 0.0536 44545TIP3 H1 4534 8.015 2.620 11.849 -1.4699 -0.4230 -1.2606 44545TIP3 H2 4535 7.979 2.741 11.932 1.0557 -1.3095 1.2781 44546TIP3 OH2 4536 11.015 11.683 11.845 -0.2082 0.2918 -0.5848 44546TIP3 H1 4537 11.066 11.602 11.849 -1.1190 -0.2627 1.8423 44546TIP3 H2 4538 10.932 11.656 11.805 -0.0919 0.2930 -0.8299 44547TIP3 OH2 4539 6.047 11.355 3.354 0.1501 -0.2039 0.0346 44547TIP3 H1 4540 6.065 11.427 3.414 -0.3210 -1.4633 1.7761 44547TIP3 H2 4541 5.953 11.362 3.335 0.3381 0.3157 -0.7701 44548TIP3 OH2 4542 11.292 1.953 12.051 0.2537 -0.8220 -0.0480 44548TIP3 H1 4543 11.278 2.029 12.108 0.7927 0.0830 -1.0920 44548TIP3 H2 4544 11.374 1.915 12.081 -0.0628 -1.0581 0.5395 44549TIP3 OH2 4545 5.302 2.484 1.429 0.2661 0.4054 0.0582 44549TIP3 H1 4546 5.360 2.556 1.405 -0.4358 1.4430 1.3500 44549TIP3 H2 4547 5.214 2.523 1.430 -0.2652 -0.7349 -0.2664 44550TIP3 OH2 4548 5.518 0.653 10.788 -0.4815 -0.0214 -0.5082 44550TIP3 H1 4549 5.435 0.608 10.805 0.3833 -0.7146 2.5399 44550TIP3 H2 4550 5.574 0.588 10.747 -0.6245 -0.4112 -0.0967 44551TIP3 OH2 4551 9.018 2.452 13.596 -0.3486 0.0299 -0.5599 44551TIP3 H1 4552 9.032 2.359 13.615 3.3311 0.4541 -0.4735 44551TIP3 H2 4553 9.029 2.459 13.501 1.4418 0.6003 -0.3356 44552TIP3 OH2 4554 3.908 3.020 5.385 -0.6530 0.7468 -0.0368 44552TIP3 H1 4555 3.839 3.063 5.435 -1.4807 -0.4232 -0.1402 44552TIP3 H2 4556 3.872 3.009 5.297 -0.2232 0.4103 -0.1750 44553TIP3 OH2 4557 7.543 7.571 11.622 0.5298 0.3451 -0.9096 44553TIP3 H1 4558 7.503 7.646 11.579 -0.4268 -0.4176 -1.4095 44553TIP3 H2 4559 7.566 7.512 11.550 1.8971 0.4364 -0.5720 44554TIP3 OH2 4560 10.566 3.996 13.037 0.3447 -1.2649 0.1589 44554TIP3 H1 4561 10.653 4.000 13.075 -1.0434 1.3038 3.6954 44554TIP3 H2 4562 10.517 3.938 13.096 -1.4222 1.2669 1.3681 44555TIP3 OH2 4563 10.990 2.213 3.434 0.0828 0.5564 0.1105 44555TIP3 H1 4564 10.965 2.269 3.507 -0.2471 0.6267 -0.0572 44555TIP3 H2 4565 10.939 2.133 3.446 1.7028 -0.3736 1.2481 44556TIP3 OH2 4566 1.727 6.447 2.476 0.4677 -0.5888 -0.1602 44556TIP3 H1 4567 1.723 6.524 2.418 -1.0915 -0.2797 0.2896 44556TIP3 H2 4568 1.664 6.386 2.437 1.0838 -1.2993 -0.0434 44557TIP3 OH2 4569 9.855 1.188 3.773 -0.1966 0.9536 0.0797 44557TIP3 H1 4570 9.840 1.098 3.742 1.1919 1.1023 -1.1623 44557TIP3 H2 4571 9.944 1.186 3.810 -0.2958 1.7279 0.3765 44558TIP3 OH2 4572 8.474 7.522 12.275 0.2006 -0.3584 0.1695 44558TIP3 H1 4573 8.563 7.522 12.311 -0.2544 -1.6197 1.3978 44558TIP3 H2 4574 8.455 7.429 12.258 -1.1429 -0.1981 0.6570 44559TIP3 OH2 4575 11.188 6.443 3.493 0.2303 0.4012 -0.1077 44559TIP3 H1 4576 11.182 6.525 3.444 -0.1323 0.0840 -0.5931 44559TIP3 H2 4577 11.217 6.378 3.429 0.9801 0.2382 0.3805 44560TIP3 OH2 4578 8.241 1.538 13.945 -0.0829 -0.4848 -0.2134 44560TIP3 H1 4579 8.227 1.586 14.027 -2.7705 -0.3638 -0.6342 44560TIP3 H2 4580 8.220 1.602 13.876 0.6762 -1.0132 -0.9556 44561TIP3 OH2 4581 11.265 3.139 14.831 0.6842 -0.0466 -0.3107 44561TIP3 H1 4582 11.282 3.045 14.826 3.4312 0.3167 0.3055 44561TIP3 H2 4583 11.190 3.154 14.774 -0.7098 -2.7834 0.6857 44562TIP3 OH2 4584 6.598 3.155 12.457 0.1449 0.8149 -0.5771 44562TIP3 H1 4585 6.655 3.195 12.392 0.2799 0.6002 -0.5923 44562TIP3 H2 4586 6.563 3.228 12.508 0.8260 0.9068 -0.2409 44563TIP3 OH2 4587 2.804 2.406 1.852 -0.3007 0.1853 0.0191 44563TIP3 H1 4588 2.783 2.454 1.932 -0.0498 -1.3226 1.0225 44563TIP3 H2 4589 2.725 2.356 1.832 -0.2498 0.3041 -0.5009 44564TIP3 OH2 4590 3.427 1.386 5.185 0.0479 -0.1531 -0.1156 44564TIP3 H1 4591 3.514 1.410 5.218 -0.5781 -1.0522 2.3931 44564TIP3 H2 4592 3.387 1.337 5.256 -3.2734 1.8574 -0.3988 44565TIP3 OH2 4593 3.727 6.325 1.298 0.1938 0.0924 -0.3662 44565TIP3 H1 4594 3.635 6.320 1.273 0.5028 0.3580 -1.6295 44565TIP3 H2 4595 3.760 6.236 1.287 0.1136 0.0130 0.0159 44566TIP3 OH2 4596 0.166 2.029 12.109 -0.5510 0.1058 -0.8029 44566TIP3 H1 4597 0.086 1.993 12.147 -1.2779 0.9903 -1.4390 44566TIP3 H2 4598 0.234 2.011 12.174 -1.5693 0.7552 0.4749 44567TIP3 OH2 4599 9.141 2.468 13.956 -0.3587 -0.3614 0.3909 44567TIP3 H1 4600 9.190 2.390 13.982 0.3188 0.2961 1.1228 44567TIP3 H2 4601 9.196 2.541 13.982 -1.5554 0.3969 0.8746 44568TIP3 OH2 4602 0.682 6.463 9.803 -0.1210 -0.0471 0.5661 44568TIP3 H1 4603 0.605 6.515 9.783 0.0151 0.2130 0.7231 44568TIP3 H2 4604 0.671 6.439 9.895 -0.2950 -0.4852 0.4348 44569TIP3 OH2 4605 2.701 12.015 2.150 -0.1925 -0.4471 -0.2081 44569TIP3 H1 4606 2.690 12.025 2.245 2.5584 2.3951 0.0043 44569TIP3 H2 4607 2.682 12.101 2.114 2.5887 -0.3328 -1.6838 44570TIP3 OH2 4608 8.947 7.166 12.439 0.0390 0.0665 0.3137 44570TIP3 H1 4609 8.911 7.136 12.356 -0.1378 0.7087 0.1523 44570TIP3 H2 4610 8.983 7.088 12.480 0.3603 -0.2101 -0.4866 44571TIP3 OH2 4611 1.929 11.896 14.661 -0.6014 0.1939 -0.3472 44571TIP3 H1 4612 1.924 11.985 14.698 -1.3181 0.1802 -0.3931 44571TIP3 H2 4613 2.020 11.886 14.636 0.1044 -0.0618 2.0686 44572TIP3 OH2 4614 11.822 5.471 11.058 0.1332 0.4385 -0.0807 44572TIP3 H1 4615 11.781 5.459 10.972 -0.3049 0.3457 0.1378 44572TIP3 H2 4616 11.830 5.566 11.067 -3.9457 0.8103 1.6353 44573TIP3 OH2 4617 7.518 5.164 13.456 -0.6629 0.0053 0.3280 44573TIP3 H1 4618 7.451 5.123 13.510 -0.8756 -0.8093 -0.5247 44573TIP3 H2 4619 7.590 5.183 13.517 -0.6638 -1.4095 0.8102 44574TIP3 OH2 4620 8.538 3.961 14.301 -0.1241 -0.2090 -0.0143 44574TIP3 H1 4621 8.601 3.889 14.302 -1.5134 -1.4739 0.2532 44574TIP3 H2 4622 8.510 3.969 14.392 -1.6802 -0.9340 -0.3908 44575TIP3 OH2 4623 9.782 9.934 13.318 0.7154 0.1141 0.8655 44575TIP3 H1 4624 9.707 9.887 13.355 0.9823 -0.9704 0.0771 44575TIP3 H2 4625 9.754 9.956 13.229 0.5050 1.6953 1.2952 44576TIP3 OH2 4626 8.119 2.351 12.795 0.2882 -0.0830 0.0430 44576TIP3 H1 4627 8.194 2.297 12.821 -0.2910 -0.1692 1.6437 44576TIP3 H2 4628 8.144 2.388 12.711 1.2389 -1.8118 -0.4789 44577TIP3 OH2 4629 11.651 10.765 14.886 -0.5000 0.6068 -0.2904 44577TIP3 H1 4630 11.666 10.694 14.824 -0.7461 1.0372 -0.8528 44577TIP3 H2 4631 11.609 10.723 14.961 -0.7466 0.1789 -0.6633 44578TIP3 OH2 4632 0.826 5.700 1.744 -0.1796 -0.0684 -0.5035 44578TIP3 H1 4633 0.770 5.745 1.808 -0.6448 -1.2596 -0.0533 44578TIP3 H2 4634 0.879 5.640 1.797 2.1280 1.5523 -0.8063 44579TIP3 OH2 4635 10.051 1.238 4.232 0.5538 -0.1001 0.3922 44579TIP3 H1 4636 10.067 1.328 4.204 0.6424 -0.3350 -0.3576 44579TIP3 H2 4637 9.957 1.234 4.248 0.6611 0.3111 1.1315 44580TIP3 OH2 4638 4.468 10.742 11.260 0.0399 -0.0347 -0.6031 44580TIP3 H1 4639 4.552 10.748 11.215 0.4539 0.3478 0.2046 44580TIP3 H2 4640 4.405 10.778 11.198 0.8403 2.1041 -0.2472 44581TIP3 OH2 4641 0.691 5.408 11.031 0.0242 0.2252 -0.2868 44581TIP3 H1 4642 0.605 5.378 11.060 0.5795 0.4459 1.7125 44581TIP3 H2 4643 0.739 5.427 11.112 1.8568 0.4052 -1.3570 44582TIP3 OH2 4644 3.423 3.719 10.137 -0.2598 -0.3210 0.3261 44582TIP3 H1 4645 3.328 3.709 10.131 -0.3584 0.9588 -0.6604 44582TIP3 H2 4646 3.443 3.702 10.229 -1.5702 0.2736 0.7453 44583TIP3 OH2 4647 4.378 8.590 14.303 -0.0674 0.1664 0.1586 44583TIP3 H1 4648 4.402 8.683 14.307 2.2080 -0.2393 -1.7528 44583TIP3 H2 4649 4.288 8.587 14.333 -0.7668 3.2648 -1.2642 44584TIP3 OH2 4650 3.283 10.926 13.818 -0.1446 0.1438 -0.3068 44584TIP3 H1 4651 3.368 10.931 13.864 -1.4462 1.2827 2.1826 44584TIP3 H2 4652 3.303 10.881 13.736 3.0949 1.3979 -0.3669 44585TIP3 OH2 4653 11.620 2.052 12.352 0.1343 -0.0659 0.3279 44585TIP3 H1 4654 11.588 2.032 12.264 -0.7216 0.5765 0.4867 44585TIP3 H2 4655 11.546 2.091 12.397 1.3795 2.4003 0.4093 44586TIP3 OH2 4656 1.446 11.977 13.967 -0.5279 -0.6552 -0.0554 44586TIP3 H1 4657 1.514 12.044 13.973 -1.2885 0.0440 1.2012 44586TIP3 H2 4658 1.484 11.900 14.008 -1.1983 0.3852 2.7570 44587TIP3 OH2 4659 9.414 5.046 1.542 -0.5961 -0.4378 0.5432 44587TIP3 H1 4660 9.387 5.069 1.453 -0.3127 -1.8596 0.0634 44587TIP3 H2 4661 9.509 5.052 1.540 -0.5337 -1.3872 0.4762 44588TIP3 OH2 4662 1.969 2.316 13.971 -0.8493 -0.2550 0.3582 44588TIP3 H1 4663 1.926 2.379 13.912 0.2858 -1.3102 -1.7068 44588TIP3 H2 4664 2.011 2.371 14.037 -2.5312 0.9623 0.5054 44589TIP3 OH2 4665 3.948 4.965 11.201 -0.4610 0.1049 -0.2669 44589TIP3 H1 4666 3.876 4.957 11.138 -1.3509 0.9482 0.6199 44589TIP3 H2 4667 3.905 4.984 11.284 0.7663 0.0662 0.3957 44590TIP3 OH2 4668 8.425 6.246 13.160 0.1413 0.1577 -0.0654 44590TIP3 H1 4669 8.373 6.308 13.109 -1.8488 0.4405 2.1474 44590TIP3 H2 4670 8.362 6.184 13.195 1.8090 -1.7967 -0.3138 44591TIP3 OH2 4671 6.386 1.576 11.399 -0.2313 -0.5384 0.0479 44591TIP3 H1 4672 6.353 1.595 11.487 0.4645 0.7855 0.0521 44591TIP3 H2 4673 6.338 1.636 11.342 1.7963 1.1759 0.0085 44592TIP3 OH2 4674 11.835 10.690 10.704 0.3528 0.2370 0.0842 44592TIP3 H1 4675 11.762 10.634 10.729 0.4157 1.0487 2.3531 44592TIP3 H2 4676 11.912 10.634 10.710 0.0347 -0.4567 -1.7094 44593TIP3 OH2 4677 8.641 0.906 3.085 0.2666 -0.1860 0.3412 44593TIP3 H1 4678 8.591 0.966 3.030 1.8864 -0.1783 -1.2412 44593TIP3 H2 4679 8.576 0.846 3.121 -1.2729 1.8275 1.1317 44594TIP3 OH2 4680 3.405 4.386 13.274 0.6866 -0.8179 -0.4009 44594TIP3 H1 4681 3.483 4.338 13.299 0.6137 0.0114 1.6013 44594TIP3 H2 4682 3.339 4.359 13.338 0.2434 0.7986 -0.1224 44595TIP3 OH2 4683 6.155 9.577 13.811 -0.1823 -0.3938 0.2269 44595TIP3 H1 4684 6.224 9.565 13.745 -0.7288 -0.1746 -0.3922 44595TIP3 H2 4685 6.200 9.616 13.886 0.1609 0.8687 -0.6166 44596TIP3 OH2 4686 10.701 5.667 10.259 -0.4337 -0.1081 -0.0194 44596TIP3 H1 4687 10.728 5.675 10.351 0.6089 2.1258 -0.4708 44596TIP3 H2 4688 10.606 5.659 10.264 -0.3220 -1.0935 1.2787 44597TIP3 OH2 4689 3.619 9.499 15.411 -0.1089 0.2107 0.4017 44597TIP3 H1 4690 3.589 9.473 15.324 -1.8237 1.5003 0.5662 44597TIP3 H2 4691 3.709 9.465 15.416 0.2546 0.6170 -2.0983 44598TIP3 OH2 4692 6.505 4.936 4.843 -0.2798 -0.0726 0.3216 44598TIP3 H1 4693 6.546 5.019 4.864 -1.1601 -0.1750 2.7149 44598TIP3 H2 4694 6.507 4.932 4.747 -1.3170 3.2751 0.0294 44599TIP3 OH2 4695 10.219 4.424 10.589 0.2645 0.2985 -0.3835 44599TIP3 H1 4696 10.192 4.352 10.646 0.0839 1.2181 0.7394 44599TIP3 H2 4697 10.138 4.472 10.571 0.4968 0.6448 -0.5142 44600TIP3 OH2 4698 10.915 0.216 10.619 -0.1467 -0.0603 0.5092 44600TIP3 H1 4699 10.834 0.166 10.607 0.7175 -1.3002 -0.3033 44600TIP3 H2 4700 10.886 0.308 10.617 -1.2698 -0.3749 -2.2683 44601TIP3 OH2 4701 8.151 8.059 14.031 -0.2626 0.1830 0.3919 44601TIP3 H1 4702 8.241 8.094 14.029 0.6856 -2.0686 0.5471 44601TIP3 H2 4703 8.139 8.030 14.122 -0.3360 -1.3852 -0.0868 44602TIP3 OH2 4704 9.455 5.706 4.417 -0.4680 -0.0474 0.5074 44602TIP3 H1 4705 9.545 5.721 4.388 0.5110 -1.2656 2.6501 44602TIP3 H2 4706 9.432 5.784 4.467 -0.3694 -0.0121 0.4976 44603TIP3 OH2 4707 1.933 9.618 4.959 -0.4937 -0.0384 0.2410 44603TIP3 H1 4708 2.003 9.612 4.894 -0.3411 -1.8577 0.5436 44603TIP3 H2 4709 1.853 9.614 4.907 -0.3715 -0.6028 0.0914 44604TIP3 OH2 4710 6.360 3.491 4.661 0.1181 0.4447 -0.1341 44604TIP3 H1 4711 6.451 3.486 4.691 -0.2780 -0.1353 1.0473 44604TIP3 H2 4712 6.352 3.421 4.596 0.3014 -0.0953 0.4115 44605TIP3 OH2 4713 3.930 0.603 9.166 -0.1342 -0.4143 -0.9014 44605TIP3 H1 4714 3.918 0.631 9.075 2.3786 -0.7881 -1.4363 44605TIP3 H2 4715 3.867 0.654 9.216 -0.9691 0.4564 -2.7430 44606TIP3 OH2 4716 10.076 10.544 2.029 -0.3859 -0.0693 0.8100 44606TIP3 H1 4717 10.065 10.508 2.117 -1.2585 -0.8634 0.3818 44606TIP3 H2 4718 10.041 10.633 2.035 2.1299 0.9442 1.9733 44607TIP3 OH2 4719 8.990 9.092 1.259 0.4189 -0.8376 -0.1785 44607TIP3 H1 4720 8.949 9.102 1.345 -1.0422 -1.0131 -0.8149 44607TIP3 H2 4721 8.952 9.163 1.206 4.6717 2.2482 0.4231 44608TIP3 OH2 4722 11.270 11.180 11.766 0.4396 0.1806 0.1763 44608TIP3 H1 4723 11.274 11.115 11.695 -0.0295 0.1639 0.1624 44608TIP3 H2 4724 11.184 11.220 11.756 0.2863 0.0248 0.8795 44609TIP3 OH2 4725 9.524 1.348 10.125 -0.6760 -0.1861 -0.0941 44609TIP3 H1 4726 9.594 1.296 10.164 -0.3470 0.2854 -0.0576 44609TIP3 H2 4727 9.558 1.437 10.122 -1.1723 0.0009 -0.3203 44610TIP3 OH2 4728 11.070 1.350 12.021 0.0357 -0.6093 0.1810 44610TIP3 H1 4729 11.019 1.272 11.996 1.0256 -1.1119 -0.3062 44610TIP3 H2 4730 11.006 1.421 12.020 -0.5211 -1.1057 -1.0745 44611TIP3 OH2 4731 5.065 4.541 3.941 -0.2367 0.2290 -0.2952 44611TIP3 H1 4732 5.053 4.629 3.906 2.3895 -0.0220 -2.1297 44611TIP3 H2 4733 5.078 4.554 4.035 0.3466 1.8482 -0.5649 44612TIP3 OH2 4734 10.357 1.941 2.781 0.5575 0.0384 -0.1959 44612TIP3 H1 4735 10.447 1.970 2.766 0.4502 0.8139 0.5714 44612TIP3 H2 4736 10.308 1.976 2.706 0.8854 -0.4050 -0.6273 44613TIP3 OH2 4737 10.352 11.994 15.051 0.0242 0.6471 -0.0393 44613TIP3 H1 4738 10.303 11.934 14.996 -0.8719 0.9857 0.3813 44613TIP3 H2 4739 10.428 12.019 14.998 0.5218 -0.9917 -0.1407 44614TIP3 OH2 4740 11.520 10.483 10.603 0.2499 0.0679 -0.1886 44614TIP3 H1 4741 11.490 10.562 10.646 -0.9892 0.1381 -1.1246 44614TIP3 H2 4742 11.452 10.418 10.621 0.1890 -0.1704 -1.1854 44615TIP3 OH2 4743 11.467 1.985 10.560 0.4689 0.1313 0.2378 44615TIP3 H1 4744 11.373 2.004 10.551 -0.2666 -2.9543 0.2963 44615TIP3 H2 4745 11.470 1.913 10.624 2.4086 -2.8821 -2.9115 44616TIP3 OH2 4746 11.759 9.758 14.695 0.0142 -0.2078 0.5894 44616TIP3 H1 4747 11.786 9.710 14.617 -1.2920 0.7525 -0.4892 44616TIP3 H2 4748 11.732 9.689 14.756 -0.5128 -0.9256 -0.4204 44617TIP3 OH2 4749 1.125 3.973 13.202 0.2863 -0.3657 0.3607 44617TIP3 H1 4750 1.206 3.956 13.249 0.8943 -1.7416 -1.0777 44617TIP3 H2 4751 1.151 4.021 13.123 -0.5899 1.0568 0.8934 44618TIP3 OH2 4752 6.273 10.278 4.546 0.2172 -0.0416 0.5555 44618TIP3 H1 4753 6.342 10.259 4.482 -0.4041 0.8986 -0.4412 44618TIP3 H2 4754 6.211 10.205 4.536 -0.6815 0.8609 -1.1375 44619TIP3 OH2 4755 3.577 1.333 4.033 -0.1706 0.2911 0.8948 44619TIP3 H1 4756 3.536 1.269 3.976 0.5034 1.0796 -0.5352 44619TIP3 H2 4757 3.528 1.414 4.018 0.4012 0.6612 0.9551 44620TIP3 OH2 4758 9.507 10.723 3.998 -0.2635 -0.5174 0.0024 44620TIP3 H1 4759 9.596 10.734 4.031 0.2179 -0.1979 -1.3503 44620TIP3 H2 4760 9.452 10.766 4.064 0.6749 0.2001 0.3413 44621TIP3 OH2 4761 6.574 10.029 13.842 0.3457 -0.1326 -0.3131 44621TIP3 H1 4762 6.610 10.118 13.846 -1.6811 0.7889 -1.1736 44621TIP3 H2 4763 6.489 10.035 13.885 -0.0552 -1.5323 -0.8471 44622TIP3 OH2 4764 10.726 9.330 15.046 -0.2087 -0.6289 0.6483 44622TIP3 H1 4765 10.668 9.284 15.106 -0.4645 0.5230 1.2990 44622TIP3 H2 4766 10.686 9.318 14.960 -1.2627 -0.0974 1.0505 44623TIP3 OH2 4767 12.085 4.713 5.687 0.2105 0.0785 0.0234 44623TIP3 H1 4768 12.004 4.717 5.636 0.3666 -2.1922 -0.5036 44623TIP3 H2 4769 12.059 4.674 5.771 0.2673 2.1518 1.0606 44624TIP3 OH2 4770 5.665 9.705 15.228 0.1818 -0.1090 0.5785 44624TIP3 H1 4771 5.682 9.761 15.153 0.1560 -0.1743 0.5224 44624TIP3 H2 4772 5.743 9.713 15.282 0.3556 -0.3423 0.3657 44625TIP3 OH2 4773 7.947 9.646 3.860 0.3838 0.2235 -0.2447 44625TIP3 H1 4774 7.959 9.735 3.828 0.7540 0.6017 0.8987 44625TIP3 H2 4775 8.024 9.629 3.914 -0.6010 -0.0648 1.1366 44626TIP3 OH2 4776 9.467 0.979 14.584 0.2216 0.4952 -0.3304 44626TIP3 H1 4777 9.416 0.900 14.604 -0.7060 1.1055 -0.2537 44626TIP3 H2 4778 9.496 1.011 14.670 1.5610 -0.3631 -0.4248 44627TIP3 OH2 4779 3.451 11.731 2.650 0.0931 -0.3521 0.4452 44627TIP3 H1 4780 3.488 11.687 2.573 0.9938 0.6622 0.2715 44627TIP3 H2 4781 3.503 11.697 2.724 -0.2060 -0.6858 0.5056 44628TIP3 OH2 4782 0.559 8.793 12.523 0.1631 0.1447 0.0406 44628TIP3 H1 4783 0.482 8.761 12.477 0.6470 -0.3851 -0.4099 44628TIP3 H2 4784 0.554 8.889 12.515 0.8138 0.0445 -2.1036 44629TIP3 OH2 4785 4.742 11.347 6.317 -0.2901 -0.4059 0.5345 44629TIP3 H1 4786 4.803 11.321 6.386 -0.8585 -1.8585 0.5171 44629TIP3 H2 4787 4.714 11.265 6.278 -1.8801 0.2564 0.2161 44630TIP3 OH2 4788 3.301 4.236 15.269 0.2500 1.2990 -0.4394 44630TIP3 H1 4789 3.224 4.191 15.235 -0.1828 2.3417 -0.8787 44630TIP3 H2 4790 3.372 4.213 15.209 0.5098 -0.3221 0.4178 44631TIP3 OH2 4791 11.854 8.066 5.671 -0.1300 0.1890 0.0745 44631TIP3 H1 4792 11.912 8.015 5.614 0.0475 1.6365 -1.1106 44631TIP3 H2 4793 11.872 8.157 5.648 -0.4700 0.8133 2.0919 44632TIP3 OH2 4794 0.213 3.138 11.236 -0.2350 -0.2305 -0.6258 44632TIP3 H1 4795 0.264 3.200 11.288 1.5435 -1.4479 -0.8359 44632TIP3 H2 4796 0.135 3.121 11.289 -0.2312 1.3212 -0.0769 44633TIP3 OH2 4797 7.180 6.380 13.530 -0.3834 -0.3868 -0.3019 44633TIP3 H1 4798 7.238 6.313 13.564 -1.3661 -1.0639 0.0821 44633TIP3 H2 4799 7.108 6.384 13.593 -1.6419 -0.8108 -1.6630 44634TIP3 OH2 4800 3.472 9.054 4.380 0.5237 0.5753 0.1495 44634TIP3 H1 4801 3.539 9.064 4.448 2.0211 -1.8099 -0.8545 44634TIP3 H2 4802 3.441 8.964 4.390 1.9029 -0.4038 -3.1830 44635TIP3 OH2 4803 0.883 7.213 3.882 -0.2078 -0.3067 0.0979 44635TIP3 H1 4804 0.801 7.262 3.877 1.0334 1.8151 -1.1449 44635TIP3 H2 4805 0.881 7.155 3.806 -1.5882 -2.1386 1.4496 44636TIP3 OH2 4806 0.664 8.297 15.248 -1.1440 0.0341 -0.5653 44636TIP3 H1 4807 0.594 8.249 15.204 -1.2275 0.6216 -1.0748 44636TIP3 H2 4808 0.671 8.379 15.200 1.5037 -0.9422 -2.0726 44637TIP3 OH2 4809 0.325 1.246 3.036 -0.6473 0.3310 -0.7319 44637TIP3 H1 4810 0.309 1.153 3.022 -0.3257 0.0178 0.7970 44637TIP3 H2 4811 0.238 1.286 3.033 -0.8326 -0.0784 -0.9317 44638TIP3 OH2 4812 0.360 3.667 1.464 0.2812 0.1100 -0.1212 44638TIP3 H1 4813 0.401 3.744 1.503 0.1627 0.2159 -0.2054 44638TIP3 H2 4814 0.419 3.643 1.392 1.1582 -0.8194 0.8661 44639TIP3 OH2 4815 2.309 0.869 2.802 -0.3571 -0.7471 -0.3693 44639TIP3 H1 4816 2.264 0.861 2.718 -0.1647 2.4579 -0.8872 44639TIP3 H2 4817 2.402 0.866 2.780 -0.2825 1.4060 -0.5236 44640TIP3 OH2 4818 0.138 6.122 15.190 0.3243 -0.1353 0.6636 44640TIP3 H1 4819 0.214 6.141 15.134 0.0530 -0.1984 0.2725 44640TIP3 H2 4820 0.095 6.206 15.201 -0.0676 -0.2625 0.1211 44641TIP3 OH2 4821 7.979 4.197 3.497 -0.0462 0.1366 0.6941 44641TIP3 H1 4822 7.952 4.286 3.516 -0.2845 -0.2379 2.2849 44641TIP3 H2 4823 7.939 4.144 3.567 1.2909 -0.9946 0.6624 44642TIP3 OH2 4824 4.084 6.371 1.865 0.2563 -0.6179 0.2967 44642TIP3 H1 4825 4.096 6.285 1.906 0.7304 -1.0118 -0.6193 44642TIP3 H2 4826 3.989 6.381 1.857 0.1626 -2.5548 -2.5036 44643TIP3 OH2 4827 4.932 6.642 4.546 -0.3373 0.7201 -0.5663 44643TIP3 H1 4828 4.999 6.641 4.614 -1.2547 3.4059 0.5283 44643TIP3 H2 4829 4.934 6.554 4.509 1.0119 -0.5020 2.1099 44644TIP3 OH2 4830 8.291 3.860 15.077 0.1341 -0.1568 -0.4014 44644TIP3 H1 4831 8.299 3.776 15.031 -1.6041 0.8888 -2.9040 44644TIP3 H2 4832 8.373 3.906 15.059 -0.5118 0.2407 -2.7147 44645TIP3 OH2 4833 7.100 10.376 10.051 0.3301 -0.1304 -0.2437 44645TIP3 H1 4834 7.026 10.407 9.999 -0.4679 0.7919 1.3817 44645TIP3 H2 4835 7.136 10.304 10.000 -1.0696 0.0505 -1.5541 44646TIP3 OH2 4836 8.583 3.492 0.207 -0.2759 0.0042 0.3692 44646TIP3 H1 4837 8.535 3.435 0.268 -1.1129 1.1518 0.8172 44646TIP3 H2 4838 8.666 3.447 0.193 -0.8656 -1.2806 0.7829 44647TIP3 OH2 4839 8.845 2.228 14.206 -0.1500 -0.2279 0.2040 44647TIP3 H1 4840 8.795 2.302 14.171 0.2053 0.0844 0.3419 44647TIP3 H2 4841 8.853 2.168 14.132 0.5502 0.3990 -0.2515 44648TIP3 OH2 4842 11.499 3.008 5.552 -0.0812 -0.0004 0.2097 44648TIP3 H1 4843 11.509 3.004 5.647 2.4513 -0.3414 0.0011 44648TIP3 H2 4844 11.511 3.101 5.531 0.9533 -0.1444 0.1171 44649TIP3 OH2 4845 2.309 9.487 12.443 0.2840 -0.4616 -0.3609 44649TIP3 H1 4846 2.245 9.553 12.418 -0.2608 -0.9591 -0.3082 44649TIP3 H2 4847 2.257 9.407 12.455 0.9986 -1.0253 -0.9462 44650TIP3 OH2 4848 3.185 6.678 12.268 0.1144 0.3893 0.1140 44650TIP3 H1 4849 3.123 6.695 12.338 -0.4964 -0.4692 -0.2034 44650TIP3 H2 4850 3.142 6.709 12.189 1.5898 3.1929 0.2956 44651TIP3 OH2 4851 10.273 4.487 11.310 0.3804 0.4879 0.4298 44651TIP3 H1 4852 10.356 4.441 11.300 0.0703 -0.1681 0.7902 44651TIP3 H2 4853 10.246 4.509 11.220 0.9184 0.6755 0.3115 44652TIP3 OH2 4854 8.812 3.235 10.867 0.5218 0.6064 -0.3297 44652TIP3 H1 4855 8.737 3.290 10.842 1.1500 0.7713 -1.9524 44652TIP3 H2 4856 8.778 3.145 10.860 -0.0283 0.7127 0.7262 44653TIP3 OH2 4857 10.747 2.079 1.884 0.9243 0.0474 0.6655 44653TIP3 H1 4858 10.717 2.060 1.973 2.1175 0.2579 1.1282 44653TIP3 H2 4859 10.809 2.008 1.864 1.8259 0.8267 0.6085 44654TIP3 OH2 4860 10.972 5.678 0.021 0.3905 -0.4408 0.4500 44654TIP3 H1 4861 11.013 5.736 0.085 1.2547 0.3990 -0.8082 44654TIP3 H2 4862 10.887 5.657 0.059 1.2262 -0.7144 2.2736 44655TIP3 OH2 4863 9.790 8.548 14.483 -0.2211 -0.4284 0.4247 44655TIP3 H1 4864 9.865 8.512 14.529 0.4791 0.7061 0.1958 44655TIP3 H2 4865 9.803 8.643 14.485 -1.8520 -0.1771 0.7344 44656TIP3 OH2 4866 9.269 1.136 11.605 -0.1974 0.2374 -0.5185 44656TIP3 H1 4867 9.236 1.080 11.534 -1.5689 2.2462 -1.5806 44656TIP3 H2 4868 9.206 1.124 11.676 -0.0292 -0.1696 -0.4367 44657TIP3 OH2 4869 6.325 3.209 3.419 -0.1137 -0.5247 0.1262 44657TIP3 H1 4870 6.400 3.263 3.394 -1.6743 1.1828 -1.0989 44657TIP3 H2 4871 6.311 3.228 3.512 0.0549 0.3235 -0.0151 44658TIP3 OH2 4872 6.197 6.997 11.636 0.0715 -0.6463 0.0795 44658TIP3 H1 4873 6.134 6.965 11.700 0.2043 -0.5479 0.2618 44658TIP3 H2 4874 6.273 7.024 11.688 -0.5354 1.2077 0.0678 44659TIP3 OH2 4875 1.008 0.823 11.569 -0.2343 -0.1668 0.1813 44659TIP3 H1 4876 1.023 0.765 11.494 -1.9996 1.2059 -1.3412 44659TIP3 H2 4877 1.037 0.772 11.645 2.6564 -1.2247 -1.4519 44660TIP3 OH2 4878 11.377 2.364 5.647 0.4459 0.1704 -0.5956 44660TIP3 H1 4879 11.340 2.444 5.684 -0.3140 -0.0104 -0.9430 44660TIP3 H2 4880 11.443 2.336 5.711 -0.6605 -0.0074 0.5104 44661TIP3 OH2 4881 6.808 4.708 0.636 0.3106 -0.3710 -0.3962 44661TIP3 H1 4882 6.873 4.778 0.624 1.0957 -0.7677 1.2484 44661TIP3 H2 4883 6.850 4.630 0.599 0.0551 -0.2975 -0.8556 44662TIP3 OH2 4884 4.344 11.991 13.982 0.1515 -0.0096 -0.1340 44662TIP3 H1 4885 4.276 12.002 14.048 1.1052 -1.9631 1.2744 44662TIP3 H2 4886 4.387 12.077 13.976 -0.5300 0.4349 1.1385 44663TIP3 OH2 4887 4.039 8.633 1.705 0.1673 -0.0467 -0.3979 44663TIP3 H1 4888 3.992 8.556 1.675 0.4120 -0.2611 -0.2364 44663TIP3 H2 4889 4.033 8.630 1.800 1.8326 -0.9511 -0.2714 44664TIP3 OH2 4890 9.012 0.811 0.479 -0.6150 0.6132 -0.2557 44664TIP3 H1 4891 8.930 0.851 0.508 -0.7308 0.6198 -0.5889 44664TIP3 H2 4892 8.994 0.783 0.390 0.0493 1.4732 -0.6741 44665TIP3 OH2 4893 3.277 5.798 8.914 0.0326 0.5311 -0.4573 44665TIP3 H1 4894 3.182 5.790 8.903 -0.0332 -0.8622 0.7719 44665TIP3 H2 4895 3.314 5.754 8.838 -0.3327 -0.4312 -0.0895 44666TIP3 OH2 4896 1.835 10.928 0.391 -0.2758 -0.0874 0.6955 44666TIP3 H1 4897 1.772 10.857 0.399 -1.0902 0.3666 -1.2694 44666TIP3 H2 4898 1.784 11.004 0.364 1.2395 -0.1617 -2.9628 44667TIP3 OH2 4899 1.028 2.866 11.042 0.1191 -0.1397 0.8090 44667TIP3 H1 4900 1.092 2.857 11.112 0.6944 0.9958 0.4449 44667TIP3 H2 4901 1.004 2.775 11.020 1.9158 -0.6127 0.6561 44668TIP3 OH2 4902 9.788 9.415 11.864 -0.1155 -0.2235 0.0481 44668TIP3 H1 4903 9.713 9.374 11.906 1.1522 -0.4730 2.1865 44668TIP3 H2 4904 9.813 9.486 11.923 0.5053 0.7386 -1.3144 44669TIP3 OH2 4905 7.402 10.513 3.559 0.4712 -0.5635 0.3530 44669TIP3 H1 4906 7.430 10.592 3.514 1.3254 -1.3640 -0.5811 44669TIP3 H2 4907 7.312 10.532 3.588 1.4679 1.6127 2.3483 44670TIP3 OH2 4908 6.445 0.713 14.197 0.0683 0.0092 -0.9905 44670TIP3 H1 4909 6.414 0.631 14.237 3.6472 -1.2504 -0.3831 44670TIP3 H2 4910 6.407 0.713 14.109 -0.2938 -2.1793 -0.8923 44671TIP3 OH2 4911 7.411 1.638 12.028 -0.0235 -0.0073 0.3393 44671TIP3 H1 4912 7.436 1.647 12.120 1.4059 -1.5311 0.1570 44671TIP3 H2 4913 7.409 1.543 12.014 -1.0330 0.1886 -1.0152 44672TIP3 OH2 4914 10.310 8.982 11.568 0.5071 -0.2437 -0.0146 44672TIP3 H1 4915 10.306 8.949 11.658 0.6376 2.5840 1.1270 44672TIP3 H2 4916 10.403 8.992 11.549 0.4847 -0.9379 -0.5298 44673TIP3 OH2 4917 2.264 1.140 13.854 0.2319 0.1944 0.1994 44673TIP3 H1 4918 2.331 1.109 13.915 0.3114 -0.3940 -0.1658 44673TIP3 H2 4919 2.314 1.180 13.782 0.1570 0.4950 0.3148 44674TIP3 OH2 4920 11.470 10.158 11.903 0.3718 -0.1730 -0.2092 44674TIP3 H1 4921 11.435 10.181 11.816 -1.5984 -1.2432 0.2339 44674TIP3 H2 4922 11.549 10.107 11.884 0.4463 0.3329 -1.3547 44675TIP3 OH2 4923 3.515 0.384 12.002 -0.1798 -0.1477 0.4042 44675TIP3 H1 4924 3.553 0.309 11.956 -0.9751 -1.1923 1.3926 44675TIP3 H2 4925 3.567 0.458 11.973 -0.3469 -0.8095 -1.8321 44676TIP3 OH2 4926 0.028 5.041 13.732 -0.2419 0.2816 -0.3508 44676TIP3 H1 4927 0.082 4.995 13.796 0.9009 0.4712 -1.1391 44676TIP3 H2 4928 0.065 5.130 13.729 -0.6449 0.4381 -0.8387 44677TIP3 OH2 4929 3.801 6.178 12.585 -0.0676 -0.2235 -0.2522 44677TIP3 H1 4930 3.737 6.113 12.611 -0.1328 -0.3735 -0.7632 44677TIP3 H2 4931 3.751 6.239 12.529 0.0969 -0.0019 -0.1584 44678TIP3 OH2 4932 8.943 0.388 5.679 0.1657 0.4913 -0.1333 44678TIP3 H1 4933 8.921 0.409 5.588 0.9212 2.5479 0.0815 44678TIP3 H2 4934 8.867 0.341 5.713 -0.3539 0.1752 -1.6621 44679TIP3 OH2 4935 10.024 5.350 5.559 -0.4698 -0.1653 0.2577 44679TIP3 H1 4936 10.095 5.309 5.510 -1.1998 -0.6174 -0.4530 44679TIP3 H2 4937 10.000 5.285 5.625 1.9165 1.2577 2.7012 44680TIP3 OH2 4938 3.980 11.991 4.431 -0.1234 0.4490 -0.0371 44680TIP3 H1 4939 3.886 11.996 4.416 -0.1365 -0.0100 -0.1053 44680TIP3 H2 4940 3.995 11.902 4.463 -0.0130 1.1649 2.1064 44681TIP3 OH2 4941 0.028 7.936 12.545 -0.1584 -0.7026 0.0110 44681TIP3 H1 4942 0.003 7.993 12.473 0.6764 -1.6990 -1.0959 44681TIP3 H2 4943 12.091 7.861 12.538 -1.1321 -0.0953 1.3434 44682TIP3 OH2 4944 3.892 6.937 13.918 0.9410 0.5580 -0.0294 44682TIP3 H1 4945 3.895 6.857 13.970 -2.5538 -1.0293 -1.9343 44682TIP3 H2 4946 3.853 7.002 13.977 0.0013 -0.3259 0.3638 44683TIP3 OH2 4947 2.234 11.084 4.157 0.7640 0.4398 -0.1344 44683TIP3 H1 4948 2.240 10.993 4.129 0.6255 0.2992 0.2987 44683TIP3 H2 4949 2.246 11.082 4.251 -0.5397 0.7271 0.0624 44684TIP3 OH2 4950 1.233 4.121 11.951 0.3748 0.1217 -0.6542 44684TIP3 H1 4951 1.138 4.111 11.944 0.4916 -0.9820 -0.8582 44684TIP3 H2 4952 1.246 4.189 12.017 -0.5552 0.7151 -1.0612 44685TIP3 OH2 4953 8.908 7.317 13.409 0.0768 -0.0686 -0.2021 44685TIP3 H1 4954 8.906 7.318 13.313 1.1198 -0.2447 -0.2386 44685TIP3 H2 4955 8.820 7.342 13.435 -0.2049 0.0310 -1.2106 44686TIP3 OH2 4956 11.119 5.197 13.798 -0.0759 -0.0527 0.2944 44686TIP3 H1 4957 11.168 5.197 13.716 -2.1212 1.6472 -1.0397 44686TIP3 H2 4958 11.068 5.116 13.795 -1.4614 0.8094 -1.0493 44687TIP3 OH2 4959 2.835 2.955 4.481 0.0422 0.3786 0.0743 44687TIP3 H1 4960 2.919 3.000 4.490 -0.5233 1.3114 0.9376 44687TIP3 H2 4961 2.779 3.018 4.436 -1.2257 1.2847 2.6781 44688TIP3 OH2 4962 2.069 1.944 14.183 0.7855 0.9467 -0.3046 44688TIP3 H1 4963 2.041 1.927 14.093 0.1092 -0.2815 0.1054 44688TIP3 H2 4964 1.994 1.986 14.225 1.2290 1.8517 -0.3933 44689TIP3 OH2 4965 2.275 2.770 5.235 -0.4246 -0.0534 -0.0514 44689TIP3 H1 4966 2.211 2.717 5.283 -1.3670 1.1211 0.0313 44689TIP3 H2 4967 2.318 2.823 5.302 0.0968 -0.2767 -0.2033 44690TIP3 OH2 4968 4.250 10.109 11.413 0.3683 -0.1952 0.1015 44690TIP3 H1 4969 4.226 10.198 11.388 0.4894 -0.1389 0.1829 44690TIP3 H2 4970 4.331 10.119 11.463 0.4533 -0.3626 0.0002 44691TIP3 OH2 4971 1.568 11.508 14.266 -0.0468 0.4001 0.1637 44691TIP3 H1 4972 1.522 11.557 14.334 -0.3215 1.1165 -0.5218 44691TIP3 H2 4973 1.661 11.524 14.282 -0.1395 3.2870 -1.5233 44692TIP3 OH2 4974 10.539 6.340 15.061 -0.1986 0.6950 0.6029 44692TIP3 H1 4975 10.488 6.384 15.129 -1.9171 0.4705 -0.4598 44692TIP3 H2 4976 10.582 6.267 15.106 -0.1703 1.3625 1.6948 44693TIP3 OH2 4977 11.597 9.977 0.818 0.0134 -0.1898 -0.4516 44693TIP3 H1 4978 11.672 9.927 0.850 0.9043 0.1659 -1.9036 44693TIP3 H2 4979 11.582 9.944 0.730 0.5483 1.9856 -1.4096 44694TIP3 OH2 4980 9.734 10.934 4.673 -0.1683 0.3753 0.1417 44694TIP3 H1 4981 9.767 11.024 4.673 -3.1244 1.5792 0.8265 44694TIP3 H2 4982 9.705 10.919 4.582 -2.4407 1.3522 0.6201 44695TIP3 OH2 4983 10.008 9.899 1.309 0.0136 -0.4671 -0.2490 44695TIP3 H1 4984 10.029 9.861 1.394 0.9964 -4.0940 -1.9252 44695TIP3 H2 4985 9.942 9.840 1.272 -0.3254 0.9523 -2.0581 44696TIP3 OH2 4986 9.451 10.266 3.473 -0.0320 0.0223 -0.0756 44696TIP3 H1 4987 9.505 10.187 3.477 -1.1601 -0.8112 -0.7714 44696TIP3 H2 4988 9.484 10.321 3.544 0.3571 -1.3556 0.8520 44697TIP3 OH2 4989 2.837 6.823 0.659 -0.1398 0.2083 0.3873 44697TIP3 H1 4990 2.753 6.784 0.684 0.1743 0.4068 1.8104 44697TIP3 H2 4991 2.837 6.820 0.563 -2.6482 2.0411 0.2354 44698TIP3 OH2 4992 7.640 10.958 14.576 0.1546 0.8550 0.0932 44698TIP3 H1 4993 7.700 10.950 14.502 1.8310 0.8875 1.3718 44698TIP3 H2 4994 7.612 11.049 14.575 -1.8191 0.3107 -1.8845 44699TIP3 OH2 4995 6.705 7.733 13.801 -0.7077 -0.1022 1.0610 44699TIP3 H1 4996 6.709 7.692 13.714 0.0127 0.5588 0.7694 44699TIP3 H2 4997 6.650 7.674 13.853 -3.7146 0.9637 -0.6474 44700TIP3 OH2 4998 3.807 7.348 12.649 -0.4269 -0.2735 0.3705 44700TIP3 H1 4999 3.841 7.262 12.673 -2.0383 -1.0604 -0.0727 44700TIP3 H2 5000 3.733 7.362 12.708 -1.4053 -0.0855 -0.8664 44701TIP3 OH2 5001 3.553 3.817 3.008 0.4889 -0.2356 0.3986 44701TIP3 H1 5002 3.508 3.794 2.926 -1.8766 -0.0562 1.5504 44701TIP3 H2 5003 3.607 3.893 2.986 -1.6471 1.0760 -0.6080 44702TIP3 OH2 5004 1.139 4.183 3.868 0.9203 0.5448 0.0954 44702TIP3 H1 5005 1.176 4.155 3.952 -0.9751 2.2906 1.6151 44702TIP3 H2 5006 1.049 4.150 3.870 1.1482 -0.2935 -1.7779 44703TIP3 OH2 5007 5.210 9.314 9.855 -0.3917 0.3447 -0.4418 44703TIP3 H1 5008 5.143 9.371 9.818 1.2115 2.2260 -0.6058 44703TIP3 H2 5009 5.234 9.255 9.783 0.4932 1.9064 -1.4653 44704TIP3 OH2 5010 5.167 10.937 13.946 0.3849 -0.6187 -0.1509 44704TIP3 H1 5011 5.108 10.863 13.961 -0.1420 -0.4022 -1.0913 44704TIP3 H2 5012 5.121 11.012 13.982 -1.3755 0.0965 -3.4812 44705TIP3 OH2 5013 4.112 9.239 14.568 -0.2286 0.1012 -0.5519 44705TIP3 H1 5014 4.022 9.239 14.603 -0.6857 -0.4088 -1.6916 44705TIP3 H2 5015 4.102 9.212 14.477 1.0930 0.0698 -0.6969 44706TIP3 OH2 5016 2.330 6.074 10.612 0.6552 0.4145 0.4970 44706TIP3 H1 5017 2.243 6.113 10.619 0.4482 0.0368 0.0284 44706TIP3 H2 5018 2.346 6.067 10.518 0.9803 0.0071 0.5804 44707TIP3 OH2 5019 11.631 3.076 1.021 0.0659 0.5919 0.2038 44707TIP3 H1 5020 11.701 3.030 0.975 -1.8711 -2.0101 -0.3889 44707TIP3 H2 5021 11.661 3.079 1.112 0.4583 -1.7274 0.2294 44708TIP3 OH2 5022 5.248 4.661 1.901 0.2658 -0.0930 -0.4283 44708TIP3 H1 5023 5.159 4.627 1.896 -0.0738 0.8028 -0.7036 44708TIP3 H2 5024 5.251 4.731 1.835 0.5095 1.3000 0.9914 44709TIP3 OH2 5025 1.286 7.487 12.138 -0.7117 -0.5193 0.2752 44709TIP3 H1 5026 1.349 7.559 12.128 -0.1262 -0.7849 1.7841 44709TIP3 H2 5027 1.200 7.529 12.132 -0.4573 -0.1481 -1.7980 44710TIP3 OH2 5028 4.949 8.983 6.309 -0.5581 0.5305 -0.0601 44710TIP3 H1 5029 4.894 9.051 6.268 0.3905 0.3861 -1.6621 44710TIP3 H2 5030 4.931 8.904 6.259 -1.8673 -0.5436 1.9783 44711TIP3 OH2 5031 6.188 11.611 3.150 0.3562 0.0131 -0.4683 44711TIP3 H1 5032 6.230 11.696 3.136 -0.2935 0.2301 -1.1878 44711TIP3 H2 5033 6.130 11.624 3.224 -0.9638 0.6804 -1.5725 44712TIP3 OH2 5034 2.075 6.503 5.676 -0.3310 -1.0590 -0.1952 44712TIP3 H1 5035 2.072 6.581 5.732 0.6488 -0.2193 -1.2494 44712TIP3 H2 5036 2.167 6.480 5.672 -0.7939 -3.5724 1.7604 44713TIP3 OH2 5037 4.483 2.538 2.807 0.3660 0.5034 0.8056 44713TIP3 H1 5038 4.395 2.528 2.844 -1.1663 0.7152 -2.4895 44713TIP3 H2 5039 4.540 2.547 2.884 -1.8803 -3.4408 3.2705 44714TIP3 OH2 5040 6.035 12.050 12.827 0.0380 0.2452 0.1584 44714TIP3 H1 5041 5.980 12.032 12.903 0.1422 0.0459 0.1882 44714TIP3 H2 5042 5.997 0.005 12.787 1.5373 1.9501 1.9040 44715TIP3 OH2 5043 9.565 1.300 3.345 0.7077 -0.0040 -0.3013 44715TIP3 H1 5044 9.599 1.291 3.434 0.9046 -0.0424 -0.3813 44715TIP3 H2 5045 9.637 1.272 3.288 0.0382 -1.6494 -0.4197 44716TIP3 OH2 5046 9.309 3.124 1.158 0.1354 0.1604 0.8753 44716TIP3 H1 5047 9.298 3.094 1.248 0.7335 -0.7148 0.6727 44716TIP3 H2 5048 9.404 3.133 1.147 -0.0031 1.9149 0.8399 44717TIP3 OH2 5049 0.272 7.419 12.919 0.2685 0.3835 -0.1894 44717TIP3 H1 5050 0.269 7.454 12.830 -1.7636 1.0489 0.0958 44717TIP3 H2 5051 0.234 7.331 12.911 -0.9935 0.8702 0.1592 44718TIP3 OH2 5052 1.446 4.533 4.705 0.2701 -0.2248 0.6558 44718TIP3 H1 5053 1.515 4.514 4.641 1.2448 1.5795 1.1119 44718TIP3 H2 5054 1.395 4.452 4.709 1.0764 -0.9049 -1.2724 44719TIP3 OH2 5055 1.006 4.022 2.983 0.1966 0.0158 0.1795 44719TIP3 H1 5056 0.979 4.064 3.064 0.2406 -1.0941 0.7922 44719TIP3 H2 5057 1.101 4.010 2.991 0.2484 0.1624 -0.1655 44720TIP3 OH2 5058 2.948 5.871 13.587 0.4784 0.0402 -0.6595 44720TIP3 H1 5059 3.043 5.863 13.582 0.6718 -0.7196 2.3439 44720TIP3 H2 5060 2.933 5.958 13.625 -0.0410 0.0677 -0.9140 44721TIP3 OH2 5061 1.016 7.174 15.175 0.0785 -0.3073 -0.2365 44721TIP3 H1 5062 1.015 7.261 15.215 0.3448 0.3168 -1.5521 44721TIP3 H2 5063 1.047 7.116 15.245 0.7927 0.7904 0.3794 44722TIP3 OH2 5064 11.073 11.981 13.060 0.5444 -0.7509 -0.5467 44722TIP3 H1 5065 11.151 12.013 13.016 -0.4273 0.6595 -1.3151 44722TIP3 H2 5066 11.004 12.042 13.034 -0.1027 0.2027 2.9289 44723TIP3 OH2 5067 9.299 7.377 14.117 -0.1345 -0.2248 -0.2234 44723TIP3 H1 5068 9.221 7.323 14.115 0.4131 -1.0258 -0.3410 44723TIP3 H2 5069 9.371 7.315 14.131 0.3903 0.5865 0.8399 44724TIP3 OH2 5070 2.556 2.178 2.377 0.6312 0.4451 -0.4291 44724TIP3 H1 5071 2.652 2.172 2.374 0.7348 0.7911 1.4978 44724TIP3 H2 5072 2.528 2.096 2.418 0.2210 1.0360 0.4975 44725TIP3 OH2 5073 1.245 11.479 2.528 -0.3917 -0.5319 -0.5751 44725TIP3 H1 5074 1.251 11.512 2.618 0.9855 1.1325 -1.2205 44725TIP3 H2 5075 1.258 11.385 2.536 4.5053 -0.0268 0.6711 44726TIP3 OH2 5076 5.469 2.215 12.291 0.3293 0.7445 0.0279 44726TIP3 H1 5077 5.466 2.309 12.276 -1.7896 0.8792 0.8680 44726TIP3 H2 5078 5.436 2.203 12.380 -2.3142 -0.8895 -1.0224 44727TIP3 OH2 5079 12.059 3.090 4.498 0.1088 0.3396 0.2609 44727TIP3 H1 5080 12.076 3.139 4.418 1.3963 1.4457 1.1907 44727TIP3 H2 5081 0.001 3.120 4.560 0.0682 -1.5574 1.3117 44728TIP3 OH2 5082 12.009 9.351 15.064 -0.2789 -0.2844 0.3812 44728TIP3 H1 5083 12.091 9.329 15.108 -0.8624 -0.9246 1.1607 44728TIP3 H2 5084 12.021 9.320 14.974 0.0650 -1.0057 0.6738 44729TIP3 OH2 5085 1.111 5.300 3.941 -0.0565 -0.7892 -0.0935 44729TIP3 H1 5086 1.114 5.206 3.923 -1.7530 -0.5187 -2.2633 44729TIP3 H2 5087 1.177 5.338 3.883 -1.0015 -0.4764 -0.9998 44730TIP3 OH2 5088 5.063 10.402 1.705 -0.2333 0.3564 0.0524 44730TIP3 H1 5089 5.148 10.366 1.731 -0.9842 -1.3273 0.2716 44730TIP3 H2 5090 5.000 10.362 1.765 -1.1611 1.9264 0.1838 44731TIP3 OH2 5091 2.594 10.456 13.243 -0.3540 -0.0531 -0.0113 44731TIP3 H1 5092 2.565 10.515 13.173 2.4437 -1.0457 -2.2160 44731TIP3 H2 5093 2.606 10.513 13.319 0.4927 1.9214 -1.5368 44732TIP3 OH2 5094 8.414 1.716 0.314 0.4079 -0.7656 0.1957 44732TIP3 H1 5095 8.393 1.631 0.275 1.5710 -0.1775 -1.8333 44732TIP3 H2 5096 8.495 1.743 0.272 1.6630 0.0650 2.9396 44733TIP3 OH2 5097 8.173 0.417 13.355 0.1979 0.3158 -0.1376 44733TIP3 H1 5098 8.147 0.478 13.423 1.2965 1.1047 -0.3955 44733TIP3 H2 5099 8.267 0.405 13.367 -0.0689 -1.8795 0.3232 44734TIP3 OH2 5100 9.883 7.335 13.417 -0.4900 -0.2680 -0.1273 44734TIP3 H1 5101 9.914 7.426 13.419 -0.8755 -0.1466 0.4610 44734TIP3 H2 5102 9.807 7.334 13.474 -2.4455 -0.2626 -2.5633 44735TIP3 OH2 5103 1.089 2.975 10.016 0.4439 -0.1971 -0.0522 44735TIP3 H1 5104 1.009 2.950 9.970 1.0418 -1.5170 -0.4190 44735TIP3 H2 5105 1.158 2.967 9.951 0.9196 0.7543 0.3069 44736TIP3 OH2 5106 3.507 0.480 14.365 -0.4334 -0.3102 -0.5714 44736TIP3 H1 5107 3.542 0.513 14.282 0.4238 -0.8865 -0.4490 44736TIP3 H2 5108 3.422 0.523 14.374 0.5745 1.7723 -0.4596 44737TIP3 OH2 5109 2.869 0.678 11.873 0.5038 -0.8203 0.2213 44737TIP3 H1 5110 2.861 0.600 11.928 -0.4337 -1.6107 -0.9892 44737TIP3 H2 5111 2.901 0.746 11.933 2.0909 -2.2942 1.1246 44738TIP3 OH2 5112 11.806 3.895 11.902 0.0698 -0.1622 0.4356 44738TIP3 H1 5113 11.866 3.879 11.975 1.1740 -2.6852 -0.8898 44738TIP3 H2 5114 11.856 3.950 11.842 0.7261 -1.3675 -0.1699 44739TIP3 OH2 5115 8.101 5.424 1.061 -0.0137 0.3283 -0.3836 44739TIP3 H1 5116 8.067 5.499 1.013 0.4671 -0.3491 -1.8147 44739TIP3 H2 5117 8.153 5.375 0.998 3.0204 0.8630 1.4766 44740TIP3 OH2 5118 2.202 4.516 15.139 -0.5821 0.7396 -0.1489 44740TIP3 H1 5119 2.174 4.565 15.062 -1.5936 0.3670 -0.0200 44740TIP3 H2 5120 2.151 4.553 15.211 -3.1691 -2.0536 -0.3990 44741TIP3 OH2 5121 8.661 7.851 13.862 -0.5316 -0.5756 0.5445 44741TIP3 H1 5122 8.682 7.917 13.928 -0.8944 1.2952 -1.1179 44741TIP3 H2 5123 8.705 7.881 13.782 -3.3113 -0.5486 -1.1104 44742TIP3 OH2 5124 4.767 11.457 14.889 -0.3679 -0.8942 -0.0858 44742TIP3 H1 5125 4.689 11.468 14.943 -0.9067 0.6711 -1.1135 44742TIP3 H2 5126 4.835 11.427 14.949 -1.1100 0.1641 1.3100 44743TIP3 OH2 5127 1.351 7.239 5.405 -0.4083 0.0740 -0.1610 44743TIP3 H1 5128 1.324 7.318 5.453 -1.1448 -0.1109 -0.2533 44743TIP3 H2 5129 1.359 7.268 5.314 -0.0865 0.1779 -0.1001 44744TIP3 OH2 5130 2.411 4.853 4.548 -0.2157 -0.5492 0.0555 44744TIP3 H1 5131 2.392 4.943 4.576 -0.2066 -0.1496 -1.1438 44744TIP3 H2 5132 2.501 4.856 4.516 -1.1727 -0.1705 -2.9259 44745TIP3 OH2 5133 9.948 5.444 12.173 -0.2163 -0.1422 -0.5651 44745TIP3 H1 5134 10.017 5.471 12.112 -1.1661 0.5562 -1.3746 44745TIP3 H2 5135 9.982 5.465 12.260 0.2892 0.8924 -0.9958 44746TIP3 OH2 5136 5.884 4.477 0.710 0.6547 0.2768 0.2428 44746TIP3 H1 5137 5.954 4.510 0.765 -2.0672 0.4817 3.9286 44746TIP3 H2 5138 5.843 4.555 0.674 0.6190 0.3150 0.3663 44747TIP3 OH2 5139 5.663 9.470 0.923 0.4537 0.1945 0.5337 44747TIP3 H1 5140 5.657 9.433 0.835 0.0997 0.0034 0.6371 44747TIP3 H2 5141 5.703 9.401 0.976 -1.0883 -0.4270 0.9394 44748TIP3 OH2 5142 4.623 2.439 5.363 -0.0084 0.2629 0.0272 44748TIP3 H1 5143 4.664 2.428 5.448 0.8075 -1.0852 -0.5084 44748TIP3 H2 5144 4.552 2.375 5.362 0.0890 0.1571 -0.3556 44749TIP3 OH2 5145 2.262 12.022 3.710 -0.0064 -0.4382 0.2294 44749TIP3 H1 5146 2.258 12.113 3.741 0.7954 0.0474 -0.9865 44749TIP3 H2 5147 2.171 11.999 3.693 -0.2053 0.2159 0.3681 44750TIP3 OH2 5148 9.201 10.735 1.364 0.2602 0.5920 0.5408 44750TIP3 H1 5149 9.214 10.800 1.433 1.3582 0.1063 0.8092 44750TIP3 H2 5150 9.283 10.686 1.361 -0.4534 -0.6263 0.1659 44751TIP3 OH2 5151 10.031 8.296 13.108 0.4221 -0.5996 -0.2334 44751TIP3 H1 5152 10.005 8.233 13.175 1.2380 -0.8889 -0.1796 44751TIP3 H2 5153 10.105 8.343 13.146 1.2068 -1.0903 -1.0845 44752TIP3 OH2 5154 4.241 2.076 3.619 0.0033 -0.1642 -0.1272 44752TIP3 H1 5155 4.251 2.071 3.714 -2.0129 -0.2092 0.1297 44752TIP3 H2 5156 4.295 2.151 3.593 -0.1979 0.4786 1.2001 44753TIP3 OH2 5157 5.659 0.447 10.657 -0.1694 0.0146 0.2283 44753TIP3 H1 5158 5.694 0.526 10.614 0.0407 -0.3078 -0.2040 44753TIP3 H2 5159 5.705 0.375 10.614 -0.3449 -0.3426 0.6395 44754TIP3 OH2 5160 1.640 9.453 14.725 -0.1249 -0.1321 -0.4473 44754TIP3 H1 5161 1.684 9.416 14.649 0.7633 -2.4481 1.0951 44754TIP3 H2 5162 1.711 9.482 14.782 -0.6311 -1.2058 0.7831 44755TIP3 OH2 5163 8.996 7.109 10.626 -0.0047 0.1169 -0.3290 44755TIP3 H1 5164 9.049 7.179 10.663 -0.4569 0.6471 -0.6695 44755TIP3 H2 5165 9.005 7.119 10.532 -1.2467 0.6426 -0.4043 44756TIP3 OH2 5166 11.649 7.441 0.806 -0.3714 0.0561 -0.0557 44756TIP3 H1 5167 11.714 7.372 0.794 0.5842 0.2196 3.1998 44756TIP3 H2 5168 11.698 7.523 0.798 -0.9234 0.3234 -0.9734 44757TIP3 OH2 5169 5.577 10.102 13.181 0.0576 -0.2862 -0.4927 44757TIP3 H1 5170 5.502 10.109 13.122 1.3480 -0.1531 -2.1545 44757TIP3 H2 5171 5.626 10.026 13.150 0.6034 -0.4068 0.6084 44758TIP3 OH2 5172 6.427 3.255 11.164 -0.1067 0.3990 -0.1234 44758TIP3 H1 5173 6.496 3.310 11.200 -0.0714 0.1790 0.1445 44758TIP3 H2 5174 6.349 3.277 11.214 0.1496 -0.5878 0.7425 44759TIP3 OH2 5175 0.002 2.338 10.292 -0.1223 -0.1972 0.4139 44759TIP3 H1 5176 12.103 2.311 10.382 -0.8116 -0.8718 0.0471 44759TIP3 H2 5177 12.089 2.426 10.284 0.5210 0.1380 1.0074 44760TIP3 OH2 5178 8.462 11.570 9.895 -0.2866 0.2271 0.0259 44760TIP3 H1 5179 8.517 11.534 9.825 0.1676 0.8445 0.0605 44760TIP3 H2 5180 8.448 11.496 9.955 -1.9619 -0.7413 -1.4624 44761TIP3 OH2 5181 4.729 8.175 12.975 -0.5730 -0.1331 0.5805 44761TIP3 H1 5182 4.655 8.138 13.021 -0.0748 -1.8992 0.0443 44761TIP3 H2 5183 4.780 8.221 13.042 -1.0311 -0.7376 1.3433 44762TIP3 OH2 5184 3.295 11.009 3.437 -0.5042 0.1974 -0.5210 44762TIP3 H1 5185 3.360 11.079 3.448 -0.1035 -0.1363 -0.6986 44762TIP3 H2 5186 3.348 10.929 3.433 -0.9214 -0.0692 -0.7722 44763TIP3 OH2 5187 7.857 11.496 13.071 -0.3364 0.0411 -0.4306 44763TIP3 H1 5188 7.765 11.491 13.044 -0.0093 -3.4705 -1.3776 44763TIP3 H2 5189 7.857 11.463 13.161 0.1527 -2.1495 -1.1750 44764TIP3 OH2 5190 7.896 7.514 0.653 -0.1713 0.3194 0.2432 44764TIP3 H1 5191 7.937 7.435 0.689 0.6201 1.0116 0.9268 44764TIP3 H2 5192 7.948 7.535 0.575 0.2584 0.7193 0.6303 44765TIP3 OH2 5193 4.049 10.779 5.176 -0.1057 -1.0513 -0.0597 44765TIP3 H1 5194 4.109 10.796 5.249 -1.1323 0.3172 0.5129 44765TIP3 H2 5195 3.980 10.725 5.214 -1.9629 1.6868 0.7400 44766TIP3 OH2 5196 10.565 3.252 15.308 0.0602 0.1345 -0.3043 44766TIP3 H1 5197 10.580 3.181 15.370 0.4928 -0.0222 -0.5847 44766TIP3 H2 5198 10.532 3.324 15.361 0.8575 0.1522 0.1792 44767TIP3 OH2 5199 8.694 5.490 1.321 0.0614 -0.4206 -0.2359 44767TIP3 H1 5200 8.714 5.565 1.377 -1.8216 -0.3303 0.3718 44767TIP3 H2 5201 8.701 5.414 1.379 -0.5393 -0.4601 -0.2099 44768TIP3 OH2 5202 5.541 10.666 13.384 -0.5036 0.0916 0.1527 44768TIP3 H1 5203 5.487 10.597 13.423 0.0589 0.2292 1.2123 44768TIP3 H2 5204 5.600 10.620 13.325 -0.8870 -0.2028 -0.0056 44769TIP3 OH2 5205 9.896 6.187 15.447 1.0192 -0.0902 -0.5398 44769TIP3 H1 5206 9.990 6.184 0.004 0.6793 -0.3731 1.5094 44769TIP3 H2 5207 9.859 6.236 0.060 -0.1761 2.7265 -2.7815 44770TIP3 OH2 5208 8.375 7.294 9.857 0.3703 0.2686 -0.0823 44770TIP3 H1 5209 8.448 7.266 9.802 -0.4161 0.8568 -1.4782 44770TIP3 H2 5210 8.346 7.214 9.902 1.5731 -0.0480 0.1581 44771TIP3 OH2 5211 1.015 9.303 0.339 -0.7452 -0.1010 -0.1035 44771TIP3 H1 5212 0.955 9.376 0.355 -3.2458 -2.1543 0.6145 44771TIP3 H2 5213 1.091 9.343 0.297 -2.2434 2.7941 -0.3188 44772TIP3 OH2 5214 8.927 3.247 10.093 0.1794 0.2393 -0.3485 44772TIP3 H1 5215 8.967 3.220 10.010 -1.3552 -1.2337 -0.6808 44772TIP3 H2 5216 8.995 3.235 10.158 1.3189 1.1094 -1.3414 44773TIP3 OH2 5217 5.843 7.726 9.959 -0.0118 0.0886 0.0155 44773TIP3 H1 5218 5.767 7.731 9.902 2.9061 0.6653 -4.2358 44773TIP3 H2 5219 5.894 7.652 9.926 1.8364 0.3621 2.0125 44774TIP3 OH2 5220 7.414 4.761 11.885 0.5283 0.3078 -0.0970 44774TIP3 H1 5221 7.364 4.699 11.832 0.3112 0.1567 0.2884 44774TIP3 H2 5222 7.425 4.718 11.970 1.3967 0.2927 -0.2040 44775TIP3 OH2 5223 8.361 0.599 10.932 0.1987 0.8305 -0.4651 44775TIP3 H1 5224 8.350 0.648 11.013 1.6211 2.0640 -0.9786 44775TIP3 H2 5225 8.306 0.521 10.944 0.3563 0.9874 1.6568 44776TIP3 OH2 5226 7.968 6.905 13.441 0.5585 0.3292 -0.1265 44776TIP3 H1 5227 7.991 6.847 13.369 2.6769 0.3644 0.4542 44776TIP3 H2 5228 7.872 6.905 13.442 0.4886 -1.0334 -1.8154 44777TIP3 OH2 5229 11.283 0.598 11.120 -0.3745 -0.3353 -0.1227 44777TIP3 H1 5230 11.269 0.508 11.089 1.3077 -1.2152 1.4714 44777TIP3 H2 5231 11.357 0.629 11.067 0.9879 -1.0070 1.3221 44778TIP3 OH2 5232 0.951 2.396 14.803 -0.1516 0.3871 0.8982 44778TIP3 H1 5233 0.888 2.406 14.874 -0.0717 -0.8594 1.1524 44778TIP3 H2 5234 0.998 2.315 14.823 -0.4220 -0.2243 -0.7881 44779TIP3 OH2 5235 10.268 0.418 3.428 -0.0656 -0.8146 0.4459 44779TIP3 H1 5236 10.191 0.361 3.425 0.0269 -0.9111 -0.3112 44779TIP3 H2 5237 10.320 0.390 3.353 -0.2646 0.6241 -0.2517 44780TIP3 OH2 5238 8.936 5.010 1.068 0.4097 -0.2977 0.1018 44780TIP3 H1 5239 9.013 5.044 1.114 1.3029 -2.2512 0.1973 44780TIP3 H2 5240 8.968 4.988 0.981 -0.0103 -1.1840 0.1606 44781TIP3 OH2 5241 9.455 0.862 0.915 -0.3067 0.1640 0.3863 44781TIP3 H1 5242 9.387 0.930 0.922 -0.3456 0.0851 0.7517 44781TIP3 H2 5243 9.530 0.908 0.878 -0.6573 0.1854 -0.3176 44782TIP3 OH2 5244 8.950 11.726 14.058 -0.1978 0.0045 0.2464 44782TIP3 H1 5245 9.010 11.729 14.132 0.2094 -0.8747 -0.0312 44782TIP3 H2 5246 8.865 11.748 14.095 0.1617 0.5157 0.7892 44783TIP3 OH2 5247 11.594 6.616 2.312 -0.2556 0.0101 0.0558 44783TIP3 H1 5248 11.644 6.693 2.286 0.2569 -0.6967 -1.1169 44783TIP3 H2 5249 11.659 6.546 2.320 -0.9365 -0.7743 -0.8976 44784TIP3 OH2 5250 3.483 4.538 5.453 -0.4016 0.4340 -0.3733 44784TIP3 H1 5251 3.533 4.577 5.381 0.2498 -1.0901 -0.7849 44784TIP3 H2 5252 3.392 4.548 5.427 -0.2858 1.9898 -0.2824 44785TIP3 OH2 5253 5.210 11.755 13.519 0.0968 -0.1028 0.1624 44785TIP3 H1 5254 5.164 11.741 13.436 0.2029 2.2287 -0.3387 44785TIP3 H2 5255 5.142 11.780 13.581 0.3512 1.0471 0.0057 44786TIP3 OH2 5256 11.306 8.565 0.453 0.4139 -0.2607 0.0198 44786TIP3 H1 5257 11.285 8.561 0.546 -1.0838 1.4817 -0.1960 44786TIP3 H2 5258 11.248 8.501 0.412 -0.7691 0.7749 0.0281 44787TIP3 OH2 5259 7.198 9.131 15.287 -0.5732 0.1992 -0.1777 44787TIP3 H1 5260 7.124 9.140 15.226 0.9140 -2.0693 -2.5105 44787TIP3 H2 5261 7.160 9.087 15.363 -2.0633 1.1190 -0.3407 44788TIP3 OH2 5262 4.238 9.727 14.933 0.2527 -0.7951 -0.3672 44788TIP3 H1 5263 4.146 9.742 14.955 0.4338 -0.4187 0.1521 44788TIP3 H2 5264 4.249 9.763 14.845 0.3958 1.0722 0.3807 44789TIP3 OH2 5265 11.465 9.141 10.121 0.0315 0.4690 0.2995 44789TIP3 H1 5266 11.495 9.066 10.070 3.7443 3.0579 -1.8476 44789TIP3 H2 5267 11.420 9.197 10.057 -1.8341 0.5915 1.6408 44790TIP3 OH2 5268 3.913 7.030 11.653 -0.0571 0.1005 0.3558 44790TIP3 H1 5269 3.949 7.062 11.571 0.8940 -0.3458 0.5813 44790TIP3 H2 5270 3.932 7.099 11.717 0.9364 -0.3705 0.5922 44791TIP3 OH2 5271 10.509 4.590 2.920 -0.1077 0.3061 -0.3088 44791TIP3 H1 5272 10.596 4.628 2.916 -0.0338 0.0058 -2.0838 44791TIP3 H2 5273 10.450 4.661 2.892 -0.1183 -0.3622 -2.0804 44792TIP3 OH2 5274 3.814 3.674 10.313 0.0737 -0.2765 -0.3841 44792TIP3 H1 5275 3.872 3.750 10.318 -0.3262 -0.0386 1.5004 44792TIP3 H2 5276 3.793 3.654 10.404 -3.2894 0.0064 -0.9784 44793TIP3 OH2 5277 0.282 1.658 1.303 1.0246 0.3855 -0.0348 44793TIP3 H1 5278 0.362 1.657 1.250 1.9013 0.1480 1.2465 44793TIP3 H2 5279 0.304 1.606 1.380 -1.2068 -1.9423 -0.7966 44794TIP3 OH2 5280 3.607 10.436 11.664 -0.1417 -0.2829 0.3349 44794TIP3 H1 5281 3.563 10.354 11.688 -1.4825 -0.6179 -2.8251 44794TIP3 H2 5282 3.544 10.504 11.685 -0.2446 -0.3304 0.1781 44795TIP3 OH2 5283 10.659 0.648 2.569 0.0833 -0.5590 -0.6043 44795TIP3 H1 5284 10.732 0.586 2.579 0.2870 -0.3046 -0.4876 44795TIP3 H2 5285 10.616 0.647 2.655 -0.0759 -0.7402 -0.6862 44796TIP3 OH2 5286 10.792 11.386 11.948 -0.0742 -0.2607 -0.2994 44796TIP3 H1 5287 10.850 11.317 11.978 -0.9053 -0.7619 0.1795 44796TIP3 H2 5288 10.749 11.418 12.027 0.6966 1.1892 -0.4297 44797TIP3 OH2 5289 6.138 10.405 14.044 0.3544 -0.3155 0.1136 44797TIP3 H1 5290 6.178 10.353 14.114 -0.3292 0.2589 0.9432 44797TIP3 H2 5291 6.174 10.493 14.057 0.4436 -0.2630 -0.4473 44798TIP3 OH2 5292 2.168 7.549 14.269 -0.0519 -0.7630 0.5253 44798TIP3 H1 5293 2.222 7.595 14.205 0.2732 0.4470 1.6145 44798TIP3 H2 5294 2.135 7.472 14.223 2.6370 -1.6009 -0.2004 44799TIP3 OH2 5295 0.436 1.044 10.460 0.1155 0.0983 -0.0722 44799TIP3 H1 5296 0.391 0.963 10.486 2.7497 -1.2216 0.8267 44799TIP3 H2 5297 0.377 1.114 10.488 -2.5144 -1.4470 -1.3658 44800TIP3 OH2 5298 2.184 5.563 0.090 0.0310 -0.0898 0.4971 44800TIP3 H1 5299 2.104 5.513 0.110 -0.3305 0.2723 -0.0051 44800TIP3 H2 5300 2.229 5.509 0.025 -0.4643 0.3225 -0.2046 44801TIP3 OH2 5301 10.951 7.290 2.656 -0.8231 0.2106 -0.0471 44801TIP3 H1 5302 11.039 7.251 2.662 -0.7313 0.3784 -0.2831 44801TIP3 H2 5303 10.922 7.268 2.567 -0.7829 0.6535 -0.1716 44802TIP3 OH2 5304 5.256 4.847 3.304 0.1990 -0.0259 -0.5606 44802TIP3 H1 5305 5.290 4.929 3.340 0.6903 -0.5482 0.2040 44802TIP3 H2 5306 5.266 4.856 3.209 2.0843 0.0247 -0.4027 44803TIP3 OH2 5307 10.991 4.197 1.245 0.1643 0.0992 0.5090 44803TIP3 H1 5308 10.951 4.262 1.187 0.1505 -0.3921 -0.0450 44803TIP3 H2 5309 10.974 4.113 1.202 2.8284 -0.0742 -0.4034 44804TIP3 OH2 5310 11.461 8.281 10.260 0.4726 -0.1159 -0.1547 44804TIP3 H1 5311 11.512 8.205 10.233 -0.5959 -0.9090 -0.0116 44804TIP3 H2 5312 11.417 8.310 10.180 -0.4165 -0.6848 0.1104 44805TIP3 OH2 5313 5.978 0.056 0.352 -0.1786 0.8553 0.2699 44805TIP3 H1 5314 5.899 0.099 0.385 -0.5989 -0.0623 0.5184 44805TIP3 H2 5315 5.970 0.061 0.257 -0.3272 1.1431 0.2974 44806TIP3 OH2 5316 1.855 8.981 10.764 0.0919 -0.1369 0.2152 44806TIP3 H1 5317 1.800 9.058 10.750 -0.2078 -0.3681 0.1044 44806TIP3 H2 5318 1.808 8.910 10.719 1.3565 0.0046 -1.4380 44807TIP3 OH2 5319 2.434 0.109 13.477 0.3344 0.0988 -0.0398 44807TIP3 H1 5320 2.438 0.184 13.537 -0.1328 -0.8583 1.2209 44807TIP3 H2 5321 2.359 0.058 13.507 1.5768 -1.7071 0.1387 44808TIP3 OH2 5322 8.232 9.690 4.145 0.6747 -0.0976 0.3543 44808TIP3 H1 5323 8.312 9.718 4.190 0.6558 -0.9687 0.9581 44808TIP3 H2 5324 8.163 9.698 4.211 0.6316 -1.3244 0.4669 44809TIP3 OH2 5325 2.016 2.447 1.834 0.4593 -0.3019 0.1451 44809TIP3 H1 5326 2.110 2.447 1.854 0.4389 -1.5500 0.3091 44809TIP3 H2 5327 2.010 2.406 1.748 -0.0123 -1.0293 0.5240 44810TIP3 OH2 5328 7.249 9.886 12.419 -0.0799 -0.2356 0.6095 44810TIP3 H1 5329 7.238 9.933 12.501 -0.2433 0.8524 -0.0095 44810TIP3 H2 5330 7.325 9.928 12.378 -0.0021 -0.7658 0.2093 44811TIP3 OH2 5331 7.262 1.073 2.558 -0.5788 0.3369 -0.6947 44811TIP3 H1 5332 7.354 1.053 2.545 0.0877 1.9501 1.0920 44811TIP3 H2 5333 7.246 1.056 2.651 -1.7357 1.2413 -0.6983 44812TIP3 OH2 5334 5.287 0.198 4.038 -0.4339 -0.2755 0.1125 44812TIP3 H1 5335 5.244 0.122 4.076 -2.3469 -0.3479 -2.0377 44812TIP3 H2 5336 5.235 0.273 4.068 0.4273 0.0635 0.8183 44813TIP3 OH2 5337 9.971 9.495 1.692 -0.2828 0.7487 0.0512 44813TIP3 H1 5338 9.924 9.443 1.758 0.3280 -0.6249 -0.5593 44813TIP3 H2 5339 10.053 9.448 1.679 -0.2855 1.1433 -1.5150 44814TIP3 OH2 5340 2.254 6.616 1.806 0.1635 0.8293 -0.6727 44814TIP3 H1 5341 2.172 6.642 1.764 -0.6861 -2.0104 -0.9635 44814TIP3 H2 5342 2.321 6.628 1.738 -0.4591 0.5930 -1.3355 44815TIP3 OH2 5343 9.946 4.344 11.781 0.2009 -0.8230 0.3353 44815TIP3 H1 5344 9.897 4.394 11.715 0.4186 -0.6304 0.3146 44815TIP3 H2 5345 10.005 4.289 11.730 -0.0612 -1.1251 0.3575 44816TIP3 OH2 5346 5.713 0.817 10.153 -0.6773 0.2888 -0.0342 44816TIP3 H1 5347 5.761 0.879 10.097 1.4330 0.2330 1.5877 44816TIP3 H2 5348 5.760 0.734 10.142 -0.1957 0.2780 1.7762 44817TIP3 OH2 5349 10.226 8.265 12.529 0.2099 -0.1368 0.0495 44817TIP3 H1 5350 10.186 8.326 12.591 -0.7953 -0.8128 0.0847 44817TIP3 H2 5351 10.275 8.203 12.584 -0.5153 -0.6159 0.1679 44818TIP3 OH2 5352 0.236 7.159 13.964 0.3079 0.4176 0.2157 44818TIP3 H1 5353 0.325 7.177 13.935 0.3609 0.8249 0.6245 44818TIP3 H2 5354 0.196 7.245 13.972 -0.1865 0.2298 -0.1548 44819TIP3 OH2 5355 3.869 4.615 0.581 -0.3720 1.1281 0.0511 44819TIP3 H1 5356 3.921 4.551 0.630 -0.2326 0.8528 -0.4490 44819TIP3 H2 5357 3.779 4.599 0.609 -0.3699 0.5270 -0.2732 44820TIP3 OH2 5358 4.528 3.695 0.239 -0.2623 -0.2173 0.7061 44820TIP3 H1 5359 4.478 3.716 0.318 -0.3232 -0.6190 0.7749 44820TIP3 H2 5360 4.594 3.632 0.269 -1.5682 -1.9608 0.0552 44821TIP3 OH2 5361 5.071 3.712 1.648 -0.4081 0.2456 0.0389 44821TIP3 H1 5362 5.076 3.617 1.656 -0.3579 0.3828 1.8357 44821TIP3 H2 5363 4.977 3.731 1.645 -0.4469 0.2245 0.9780 44822TIP3 OH2 5364 6.906 10.680 10.507 -0.4069 0.1990 0.5547 44822TIP3 H1 5365 6.998 10.694 10.532 -0.1854 1.4111 -0.8397 44822TIP3 H2 5366 6.898 10.585 10.498 1.3599 0.1636 -1.4960 44823TIP3 OH2 5367 1.722 8.164 13.136 -0.2208 -0.0283 -0.0737 44823TIP3 H1 5368 1.673 8.089 13.169 1.9179 -0.6163 2.0013 44823TIP3 H2 5369 1.672 8.240 13.164 -0.6211 -0.6274 0.8588 44824TIP3 OH2 5370 4.977 4.272 3.869 0.5790 0.4166 -0.3183 44824TIP3 H1 5371 4.934 4.295 3.787 -0.6854 0.5871 0.3563 44824TIP3 H2 5372 5.025 4.351 3.894 0.2000 0.6890 -0.4342 44825TIP3 OH2 5373 2.918 8.737 11.089 0.3665 0.0989 -0.1227 44825TIP3 H1 5374 2.859 8.749 11.015 -0.0789 1.8357 0.4556 44825TIP3 H2 5375 2.875 8.672 11.144 -1.1943 1.4811 0.3922 44826TIP3 OH2 5376 3.788 9.635 4.674 0.9092 -0.4291 0.2315 44826TIP3 H1 5377 3.826 9.556 4.636 0.5092 0.9007 -3.3271 44826TIP3 H2 5378 3.695 9.613 4.685 0.5728 -0.2293 -1.7663 44827TIP3 OH2 5379 4.161 3.340 11.975 -0.4375 0.3812 -0.2684 44827TIP3 H1 5380 4.188 3.281 12.045 -2.0091 0.1545 0.1682 44827TIP3 H2 5381 4.166 3.428 12.014 1.3546 0.5462 -0.7514 44828TIP3 OH2 5382 11.491 0.962 13.087 0.2087 -0.5666 -0.7151 44828TIP3 H1 5383 11.473 0.982 12.995 -0.0077 1.3308 -0.3096 44828TIP3 H2 5384 11.404 0.957 13.128 0.3351 1.2560 -0.1460 44829TIP3 OH2 5385 1.491 2.149 11.621 0.1057 0.4344 0.3466 44829TIP3 H1 5386 1.446 2.123 11.541 -1.2565 0.7627 0.9773 44829TIP3 H2 5387 1.578 2.175 11.592 0.3637 -1.4288 -0.7591 44830TIP3 OH2 5388 8.833 3.572 0.825 0.4866 -0.3220 -0.0792 44830TIP3 H1 5389 8.880 3.574 0.909 0.0174 -1.4260 0.2268 44830TIP3 H2 5390 8.741 3.586 0.849 0.2964 -1.0490 -0.3470 44831TIP3 OH2 5391 8.836 1.581 1.304 0.1197 0.3036 0.2618 44831TIP3 H1 5392 8.874 1.494 1.290 0.4655 0.8029 -2.5683 44831TIP3 H2 5393 8.774 1.569 1.376 -0.8901 -2.6316 -0.9332 44832TIP3 OH2 5394 0.460 7.481 0.790 0.5257 -0.0969 0.1002 44832TIP3 H1 5395 0.480 7.551 0.729 0.2892 -0.5435 -0.4990 44832TIP3 H2 5396 0.546 7.446 0.815 0.6299 0.2103 0.1686 44833TIP3 OH2 5397 7.472 4.783 3.581 0.7167 -0.1234 -0.8023 44833TIP3 H1 5398 7.383 4.754 3.563 0.8996 -0.9709 -0.4008 44833TIP3 H2 5399 7.484 4.767 3.675 1.3087 -0.0811 -0.8666 44834TIP3 OH2 5400 4.849 7.389 4.957 0.0687 0.2972 0.2630 44834TIP3 H1 5401 4.829 7.474 4.997 -0.2396 -0.1650 1.1094 44834TIP3 H2 5402 4.927 7.405 4.904 -0.2323 1.2048 0.0726 44835TIP3 OH2 5403 12.095 0.254 0.778 -0.3853 0.1606 0.6592 44835TIP3 H1 5404 12.007 0.244 0.742 -0.3923 -0.6793 0.8619 44835TIP3 H2 5405 12.081 0.254 0.873 -0.1616 -0.1665 0.6954 44836TIP3 OH2 5406 6.321 3.724 12.425 -0.4643 -0.2295 0.8135 44836TIP3 H1 5407 6.286 3.757 12.342 0.4552 -0.1859 0.4333 44836TIP3 H2 5408 6.276 3.775 12.492 -3.5532 -2.3091 0.5481 44837TIP3 OH2 5409 9.430 11.378 2.177 -0.0773 0.3971 0.5519 44837TIP3 H1 5410 9.504 11.329 2.143 1.1863 1.8766 1.0442 44837TIP3 H2 5411 9.388 11.415 2.099 -1.6270 -2.0959 0.0803 44838TIP3 OH2 5412 10.411 11.749 2.507 0.2837 -0.5982 0.4813 44838TIP3 H1 5413 10.355 11.820 2.539 0.9796 0.2921 -0.2372 44838TIP3 H2 5414 10.445 11.781 2.424 1.6139 -1.2510 0.7561 44839TIP3 OH2 5415 10.626 7.846 2.227 0.6185 0.4649 -0.1938 44839TIP3 H1 5416 10.567 7.904 2.275 1.3815 1.0105 0.1079 44839TIP3 H2 5417 10.666 7.902 2.160 0.5328 0.0163 -0.6284 44840TIP3 OH2 5418 8.098 2.745 15.009 0.0100 0.3158 0.0151 44840TIP3 H1 5419 8.056 2.829 14.991 -1.2372 -0.6576 -1.9977 44840TIP3 H2 5420 8.192 2.763 15.003 -0.2227 1.6811 0.2371 44841TIP3 OH2 5421 0.441 0.179 11.467 -0.5446 0.7862 -0.2957 44841TIP3 H1 5422 0.531 0.212 11.465 -1.0827 2.4219 0.5715 44841TIP3 H2 5423 0.406 0.199 11.380 -0.0343 0.0073 -0.6867 44842TIP3 OH2 5424 1.487 10.341 3.621 -0.3263 -0.2891 -0.3974 44842TIP3 H1 5425 1.467 10.248 3.623 3.0242 -1.2267 -2.2126 44842TIP3 H2 5426 1.475 10.366 3.529 1.4961 0.2740 -0.5279 44843TIP3 OH2 5427 9.985 0.020 9.373 0.0091 -0.1372 -0.0942 44843TIP3 H1 5428 10.030 12.064 9.400 1.8102 0.6355 -0.6807 44843TIP3 H2 5429 9.936 12.118 9.295 0.8910 -0.6011 -0.5093 44844TIP3 OH2 5430 11.618 0.416 5.055 -0.4979 -0.2757 -0.2519 44844TIP3 H1 5431 11.574 0.341 5.096 -1.2361 0.6463 0.6997 44844TIP3 H2 5432 11.596 0.409 4.962 1.3432 -2.5097 -0.6151 44845TIP3 OH2 5433 5.282 0.718 4.488 -0.1261 -0.7695 -0.1800 44845TIP3 H1 5434 5.359 0.706 4.432 -2.5196 -1.5071 -3.6193 44845TIP3 H2 5435 5.275 0.636 4.537 1.6880 -0.3429 0.8838 44846TIP3 OH2 5436 7.904 3.076 2.602 -0.2241 0.8550 -0.3994 44846TIP3 H1 5437 7.985 3.126 2.604 0.1078 0.3150 -0.3930 44846TIP3 H2 5438 7.844 3.130 2.550 0.1184 1.2769 -0.3600 44847TIP3 OH2 5439 10.059 4.729 14.806 -0.1821 -0.3964 -0.0589 44847TIP3 H1 5440 10.097 4.649 14.844 0.4675 -0.0076 0.1175 44847TIP3 H2 5441 10.026 4.700 14.721 -0.3408 -0.9492 0.1810 44848TIP3 OH2 5442 5.398 4.450 10.412 -0.5719 -0.1087 0.1541 44848TIP3 H1 5443 5.317 4.427 10.458 -0.1549 0.1703 1.0477 44848TIP3 H2 5444 5.406 4.383 10.344 -2.5180 0.9125 -1.1711 44849TIP3 OH2 5445 10.232 7.385 3.369 -0.0108 -0.4290 0.0432 44849TIP3 H1 5446 10.168 7.451 3.342 -0.6699 -0.5836 1.1330 44849TIP3 H2 5447 10.213 7.371 3.462 2.3524 0.3323 0.6976 44850TIP3 OH2 5448 4.346 2.613 9.913 0.7086 0.1277 -0.6724 44850TIP3 H1 5449 4.330 2.646 9.825 0.1616 0.2756 -0.5195 44850TIP3 H2 5450 4.332 2.519 9.907 -1.7317 0.3839 -0.2407 44851TIP3 OH2 5451 6.465 2.731 3.749 0.1408 -0.1088 -0.7604 44851TIP3 H1 5452 6.448 2.819 3.715 -0.6690 0.8148 1.7607 44851TIP3 H2 5453 6.378 2.691 3.757 0.2365 -0.0824 0.6346 44852TIP3 OH2 5454 8.690 10.246 14.107 -0.4455 0.4427 0.2963 44852TIP3 H1 5455 8.722 10.169 14.156 -1.2391 0.6715 1.2115 44852TIP3 H2 5456 8.632 10.210 14.040 -1.4387 0.2606 1.2199 44853TIP3 OH2 5457 6.542 7.058 12.819 0.0029 0.7991 -0.3090 44853TIP3 H1 5458 6.610 6.992 12.835 -0.5547 -0.3956 -2.5071 44853TIP3 H2 5459 6.580 7.140 12.851 1.3741 -0.2734 0.9831 44854TIP3 OH2 5460 7.016 6.542 0.394 -0.0588 -0.1181 -0.6379 44854TIP3 H1 5461 7.022 6.519 0.301 -0.4375 1.6088 -1.1108 44854TIP3 H2 5462 6.933 6.588 0.403 -0.6004 -1.2908 0.8212 44855TIP3 OH2 5463 10.758 3.110 14.779 -0.0856 0.4898 -0.2002 44855TIP3 H1 5464 10.744 3.203 14.798 -0.9879 0.3582 -0.1649 44855TIP3 H2 5465 10.716 3.064 14.852 -1.4887 0.0332 -1.2387 44856TIP3 OH2 5466 4.027 4.617 14.761 0.0979 1.0366 -0.0148 44856TIP3 H1 5467 4.000 4.643 14.672 0.1952 0.8926 -0.0865 44856TIP3 H2 5468 3.946 4.589 14.803 0.4343 -1.9055 -1.0574 44857TIP3 OH2 5469 1.236 0.311 4.090 0.1477 0.0037 -0.4508 44857TIP3 H1 5470 1.290 0.233 4.080 -0.5393 -0.3887 -1.2794 44857TIP3 H2 5471 1.290 0.382 4.055 0.7819 -0.0857 0.3218 44858TIP3 OH2 5472 6.171 4.494 9.941 -0.3115 0.1578 -0.5376 44858TIP3 H1 5473 6.255 4.453 9.962 -0.3574 -0.0248 -0.7135 44858TIP3 H2 5474 6.144 4.455 9.858 0.4294 1.7107 -1.5623 44859TIP3 OH2 5475 8.493 11.961 3.089 0.6825 0.6694 0.1530 44859TIP3 H1 5476 8.533 11.900 3.028 0.6438 -0.5867 1.3404 44859TIP3 H2 5477 8.407 11.981 3.051 0.1302 -1.1000 0.4029 44860TIP3 OH2 5478 1.121 1.095 14.185 0.2929 0.5139 0.1080 44860TIP3 H1 5479 1.179 1.081 14.260 0.0677 -0.3842 0.1226 44860TIP3 H2 5480 1.166 1.162 14.132 1.7382 -0.7203 -0.2772 44861TIP3 OH2 5481 8.779 0.504 14.056 -0.1591 0.0069 -0.4613 44861TIP3 H1 5482 8.691 0.525 14.025 0.5028 4.5197 0.0421 44861TIP3 H2 5483 8.837 0.537 13.989 1.1503 1.0695 1.1219 44862TIP3 OH2 5484 10.343 9.814 11.362 -0.3766 -0.6555 0.4626 44862TIP3 H1 5485 10.276 9.880 11.346 -0.7458 -1.3384 -1.0208 44862TIP3 H2 5486 10.311 9.735 11.318 2.4592 -0.3430 -2.6166 44863TIP3 OH2 5487 2.595 5.450 4.636 0.2941 0.5111 -0.2920 44863TIP3 H1 5488 2.590 5.537 4.677 2.0406 -0.7141 2.9169 44863TIP3 H2 5489 2.657 5.461 4.565 -0.3587 2.0986 -0.6581 44864TIP3 OH2 5490 9.090 7.379 12.274 -0.5106 0.4965 0.3375 44864TIP3 H1 5491 9.032 7.438 12.226 -0.7641 1.2341 1.5193 44864TIP3 H2 5492 9.032 7.308 12.303 -0.1624 -0.5081 -1.2853 44865TIP3 OH2 5493 8.750 0.645 2.032 0.2303 0.3014 0.1621 44865TIP3 H1 5494 8.745 0.571 1.971 0.9136 0.2376 0.1766 44865TIP3 H2 5495 8.776 0.720 1.977 3.0178 -0.1816 0.6546 44866TIP3 OH2 5496 0.858 1.009 12.151 -0.0362 -0.4243 -0.4315 44866TIP3 H1 5497 0.860 1.081 12.087 -2.7015 1.2762 1.2245 44866TIP3 H2 5498 0.799 0.944 12.113 1.1057 -1.0465 -1.1971 44867TIP3 OH2 5499 7.565 2.711 2.537 -0.1367 -0.4686 -0.5506 44867TIP3 H1 5500 7.561 2.638 2.475 2.0524 -1.2529 0.1495 44867TIP3 H2 5501 7.655 2.744 2.529 -0.6154 1.1622 0.2876 44868TIP3 OH2 5502 10.856 4.526 12.200 0.0833 -0.1231 0.0596 44868TIP3 H1 5503 10.817 4.457 12.254 2.6802 -0.8060 1.1847 44868TIP3 H2 5504 10.817 4.513 12.114 -2.6093 -0.3067 1.1841 44869TIP3 OH2 5505 2.202 8.491 9.711 0.1152 -0.3874 0.0163 44869TIP3 H1 5506 2.124 8.469 9.763 0.4248 -2.3690 -0.3198 44869TIP3 H2 5507 2.194 8.586 9.698 -1.8865 -0.4212 0.5603 44870TIP3 OH2 5508 9.712 3.869 3.717 -0.7957 0.4685 0.7775 44870TIP3 H1 5509 9.650 3.915 3.661 -0.6410 -0.7277 -0.3970 44870TIP3 H2 5510 9.668 3.787 3.740 0.3923 -0.4818 -0.2329 44871TIP3 OH2 5511 2.989 4.837 14.106 -0.4046 0.6883 -0.6466 44871TIP3 H1 5512 3.017 4.928 14.103 -3.5551 1.7626 -1.5446 44871TIP3 H2 5513 3.058 4.792 14.154 0.0049 4.0460 2.3368 44872TIP3 OH2 5514 4.974 5.423 14.714 -0.3010 -0.4378 0.4628 44872TIP3 H1 5515 5.022 5.346 14.681 -0.2458 -0.6479 1.0071 44872TIP3 H2 5516 4.897 5.429 14.658 0.7841 0.4343 -1.0114 44873TIP3 OH2 5517 8.135 9.004 3.565 0.5014 0.2362 -0.0151 44873TIP3 H1 5518 8.135 9.013 3.660 -0.8294 0.1013 0.0232 44873TIP3 H2 5519 8.042 8.994 3.542 0.6555 1.7472 -1.4748 44874TIP3 OH2 5520 10.944 4.966 14.122 0.1903 -0.3160 0.5192 44874TIP3 H1 5521 10.914 5.053 14.096 -0.0300 -0.1278 1.3723 44874TIP3 H2 5522 10.880 4.937 14.188 -0.6107 -1.7622 -0.8326 44875TIP3 OH2 5523 2.406 9.268 9.802 0.2608 0.0763 -0.4237 44875TIP3 H1 5524 2.318 9.294 9.772 1.2373 0.6852 -3.0755 44875TIP3 H2 5525 2.410 9.174 9.784 -0.0080 -0.0477 0.1574 44876TIP3 OH2 5526 2.824 2.513 14.543 -0.7859 -0.6633 -0.2132 44876TIP3 H1 5527 2.778 2.435 14.573 -2.1081 0.1663 0.0221 44876TIP3 H2 5528 2.754 2.576 14.524 0.1816 0.0786 -1.5184 44877TIP3 OH2 5529 1.871 11.045 4.421 0.4850 0.6738 -0.3573 44877TIP3 H1 5530 1.935 10.980 4.392 -0.5459 0.0395 -1.2953 44877TIP3 H2 5531 1.787 11.011 4.391 -0.6394 0.3210 2.7419 44878TIP3 OH2 5532 3.926 0.996 12.156 0.2022 -0.2501 -0.0676 44878TIP3 H1 5533 3.966 0.958 12.235 -2.2967 -2.2741 0.3587 44878TIP3 H2 5534 3.970 0.952 12.083 0.9328 -0.0888 0.2698 44879TIP3 OH2 5535 10.352 1.138 12.036 0.8849 -0.1224 -0.7950 44879TIP3 H1 5536 10.368 1.093 11.953 1.8725 -0.8659 -0.2164 44879TIP3 H2 5537 10.278 1.196 12.017 0.2869 -1.1787 -1.8574 44880TIP3 OH2 5538 3.106 10.311 1.812 -0.1571 -0.5205 0.1166 44880TIP3 H1 5539 3.164 10.381 1.842 -0.4340 -0.2114 -0.0634 44880TIP3 H2 5540 3.115 10.311 1.717 0.1884 -1.0346 0.1464 44881TIP3 OH2 5541 4.774 5.691 12.770 -0.3003 0.3211 -0.2673 44881TIP3 H1 5542 4.867 5.691 12.750 -0.3598 -0.3672 -0.5559 44881TIP3 H2 5543 4.769 5.726 12.859 0.0394 2.4879 -1.0506 44882TIP3 OH2 5544 6.877 8.882 9.666 0.0519 -0.2678 -0.4252 44882TIP3 H1 5545 6.885 8.934 9.586 2.4339 0.4818 0.2140 44882TIP3 H2 5546 6.896 8.944 9.737 -0.6394 -1.2266 0.6344 44883TIP3 OH2 5547 2.365 9.685 6.356 0.1115 0.0225 -0.0819 44883TIP3 H1 5548 2.373 9.761 6.414 -0.2588 -1.0301 1.3874 44883TIP3 H2 5549 2.339 9.613 6.413 0.0829 -1.1467 -1.5044 44884TIP3 OH2 5550 2.677 0.754 3.384 -0.3168 -0.3373 0.0388 44884TIP3 H1 5551 2.691 0.669 3.342 1.8574 0.8355 -1.8425 44884TIP3 H2 5552 2.716 0.743 3.471 0.0315 -1.2554 -0.2153 44885TIP3 OH2 5553 1.701 10.343 5.032 -0.0716 -0.5049 0.1797 44885TIP3 H1 5554 1.691 10.270 5.092 -2.1423 -1.2607 -1.0168 44885TIP3 H2 5555 1.636 10.329 4.964 0.1249 1.9310 -0.6349 44886TIP3 OH2 5556 1.550 9.777 11.855 0.2918 -0.2006 -0.6216 44886TIP3 H1 5557 1.523 9.800 11.766 -0.4845 0.0353 -0.3356 44886TIP3 H2 5558 1.468 9.768 11.904 0.1395 -6.2062 -1.2052 44887TIP3 OH2 5559 0.725 10.604 4.902 -0.0790 -0.0110 -0.3091 44887TIP3 H1 5560 0.726 10.696 4.926 0.7852 0.0255 -0.4485 44887TIP3 H2 5561 0.740 10.557 4.984 0.9568 0.0387 -0.4585 44888TIP3 OH2 5562 10.347 2.767 2.750 -0.0119 0.1457 -0.5602 44888TIP3 H1 5563 10.268 2.728 2.715 -0.8157 1.1033 0.1355 44888TIP3 H2 5564 10.384 2.700 2.808 -0.7178 -0.0349 -0.3107 44889TIP3 OH2 5565 6.078 5.429 1.333 -0.4094 0.0793 0.0437 44889TIP3 H1 5566 5.989 5.463 1.339 -1.2060 -1.3237 -2.3002 44889TIP3 H2 5567 6.067 5.341 1.297 1.9455 0.0369 -0.7303 44890TIP3 OH2 5568 1.399 2.207 14.755 0.1265 -0.2929 -0.1808 44890TIP3 H1 5569 1.397 2.270 14.683 1.8711 -0.6016 -0.5623 44890TIP3 H2 5570 1.308 2.198 14.783 -0.2545 1.8096 -0.6066 44891TIP3 OH2 5571 9.587 0.255 3.602 -0.5570 -0.1557 0.1568 44891TIP3 H1 5572 9.524 0.209 3.658 1.3854 0.1535 2.7977 44891TIP3 H2 5573 9.645 0.186 3.570 0.1901 -0.0130 1.1491 44892TIP3 OH2 5574 0.109 10.208 15.342 0.2603 -0.1085 -0.4288 44892TIP3 H1 5575 0.172 10.245 15.405 -0.0840 -1.2668 0.6346 44892TIP3 H2 5576 0.068 10.285 15.302 -0.2270 0.7081 1.5040 44893TIP3 OH2 5577 9.271 0.189 4.608 0.0799 -0.0921 -0.1736 44893TIP3 H1 5578 9.335 0.259 4.593 1.1684 -1.2984 -1.4332 44893TIP3 H2 5579 9.191 0.220 4.564 0.1368 0.9224 0.4175 44894TIP3 OH2 5580 4.199 2.220 11.090 -0.1587 -0.4236 0.3764 44894TIP3 H1 5581 4.228 2.294 11.143 0.0463 0.2268 -0.6023 44894TIP3 H2 5582 4.156 2.260 11.015 3.6242 -1.0317 -2.4226 44895TIP3 OH2 5583 2.596 4.339 12.908 0.2995 0.1339 0.2481 44895TIP3 H1 5584 2.553 4.401 12.966 2.0390 1.8099 -0.1275 44895TIP3 H2 5585 2.689 4.349 12.928 0.7359 -1.2041 -0.9654 44896TIP3 OH2 5586 11.468 11.215 0.192 0.1495 -0.0253 0.0775 44896TIP3 H1 5587 11.533 11.254 0.134 -1.8886 0.1741 -2.2363 44896TIP3 H2 5588 11.519 11.164 0.255 2.5014 -0.9806 -2.4162 44897TIP3 OH2 5589 7.894 8.519 13.563 -0.5037 0.4631 -0.3949 44897TIP3 H1 5590 7.917 8.609 13.539 -0.9707 0.6063 -0.3115 44897TIP3 H2 5591 7.832 8.492 13.496 1.1844 -0.5345 -1.6441 44898TIP3 OH2 5592 0.566 5.861 11.840 0.3818 -0.2385 0.5875 44898TIP3 H1 5593 0.593 5.818 11.759 2.2371 1.4807 0.2057 44898TIP3 H2 5594 0.649 5.889 11.881 -0.5592 -0.1790 2.5876 44899TIP3 OH2 5595 3.513 2.189 5.436 0.3753 0.1426 -0.1326 44899TIP3 H1 5596 3.568 2.263 5.410 2.0235 -1.1919 -0.6142 44899TIP3 H2 5597 3.534 2.120 5.374 0.2293 -1.3275 1.3680 44900TIP3 OH2 5598 2.932 11.209 4.834 -0.2012 0.7102 -0.0765 44900TIP3 H1 5599 2.960 11.176 4.749 -0.0570 0.8139 -0.0703 44900TIP3 H2 5600 2.923 11.132 4.889 0.4491 0.7103 0.0309 44901TIP3 OH2 5601 7.909 3.552 12.052 -0.8399 0.2694 -0.5674 44901TIP3 H1 5602 7.830 3.582 12.096 -0.4334 -0.8456 1.0106 44901TIP3 H2 5603 7.976 3.618 12.073 -1.2524 1.1059 -1.7379 44902TIP3 OH2 5604 8.574 8.390 0.522 0.0824 -0.0105 0.6386 44902TIP3 H1 5605 8.483 8.368 0.543 0.3498 -0.9048 0.8726 44902TIP3 H2 5606 8.572 8.485 0.506 -1.5345 -0.4488 -2.6056 44903TIP3 OH2 5607 10.917 1.577 11.983 0.3459 0.2075 0.3196 44903TIP3 H1 5608 10.849 1.630 11.940 1.2298 -0.2601 -1.7596 44903TIP3 H2 5609 10.983 1.641 12.010 -1.2096 0.7876 3.1906 44904TIP3 OH2 5610 11.594 5.631 11.745 -0.3190 -0.4972 0.0941 44904TIP3 H1 5611 11.503 5.602 11.737 -0.3482 -0.6150 0.7886 44904TIP3 H2 5612 11.615 5.620 11.838 0.2401 0.0131 0.0377 44905TIP3 OH2 5613 5.937 4.637 14.401 -0.1737 0.1056 0.0507 44905TIP3 H1 5614 5.880 4.668 14.331 1.7875 0.1923 -1.6029 44905TIP3 H2 5615 5.976 4.557 14.366 -0.6891 -1.0095 1.9045 44906TIP3 OH2 5616 7.423 8.285 14.176 -0.1294 0.0415 -0.2585 44906TIP3 H1 5617 7.494 8.322 14.124 0.5482 0.2535 0.7757 44906TIP3 H2 5618 7.417 8.342 14.253 0.2637 -1.3800 0.8739 44907TIP3 OH2 5619 3.336 1.294 15.450 0.0184 -0.7241 -0.2914 44907TIP3 H1 5620 3.257 1.277 15.398 -0.4783 -0.5016 0.3744 44907TIP3 H2 5621 3.303 1.333 0.070 0.7653 -1.1790 0.2458 44908TIP3 OH2 5622 7.899 9.770 11.521 0.0737 0.0172 0.0952 44908TIP3 H1 5623 7.853 9.719 11.588 0.4289 -0.1256 0.2331 44908TIP3 H2 5624 7.864 9.858 11.529 0.5624 0.1508 0.8971 44909TIP3 OH2 5625 5.975 0.736 5.751 0.5461 0.6804 0.7474 44909TIP3 H1 5626 5.906 0.723 5.817 0.2673 1.7969 0.6859 44909TIP3 H2 5627 6.057 0.727 5.801 0.3835 -0.4471 0.8583 44910TIP3 OH2 5628 2.144 5.593 10.805 0.3486 -0.3928 -0.0196 44910TIP3 H1 5629 2.202 5.534 10.854 -1.1350 -1.0817 0.9620 44910TIP3 H2 5630 2.204 5.646 10.751 1.8333 -1.5330 0.4468 44911TIP3 OH2 5631 8.785 5.852 12.321 -0.0821 -0.4807 0.1331 44911TIP3 H1 5632 8.783 5.930 12.377 -0.3962 0.8581 -1.6682 44911TIP3 H2 5633 8.705 5.857 12.270 -1.7696 -3.7357 2.1191 44912TIP3 OH2 5634 10.699 11.520 3.976 0.4305 -0.6723 0.7475 44912TIP3 H1 5635 10.638 11.517 3.902 1.0151 0.3042 0.2086 44912TIP3 H2 5636 10.651 11.479 4.048 -0.8140 -0.0315 0.3111 44913TIP3 OH2 5637 9.183 3.141 0.027 -0.3205 0.2011 -0.6348 44913TIP3 H1 5638 9.176 3.092 15.407 2.1561 -1.1871 -0.1198 44913TIP3 H2 5639 9.233 3.220 0.004 -0.3504 0.2237 -0.6223 44914TIP3 OH2 5640 8.647 10.838 10.752 0.4686 -0.3590 -0.2913 44914TIP3 H1 5641 8.630 10.817 10.660 0.3223 -0.4100 -0.2523 44914TIP3 H2 5642 8.703 10.916 10.749 -0.2794 0.1852 -0.4127 44915TIP3 OH2 5643 7.441 8.480 2.976 -0.1283 0.1637 -0.1641 44915TIP3 H1 5644 7.374 8.434 2.925 0.5530 -0.2247 -0.7273 44915TIP3 H2 5645 7.395 8.554 3.015 -1.0048 -0.3839 -0.1216 44916TIP3 OH2 5646 2.119 6.227 10.694 -0.9398 -0.0419 -0.7093 44916TIP3 H1 5647 2.157 6.274 10.768 -0.7071 -1.7277 0.2742 44916TIP3 H2 5648 2.035 6.194 10.727 -1.0948 -0.3433 -1.3866 44917TIP3 OH2 5649 5.408 4.874 1.619 -0.0768 0.2133 0.8835 44917TIP3 H1 5650 5.433 4.790 1.656 0.1382 0.1366 0.5700 44917TIP3 H2 5651 5.388 4.855 1.527 -0.6303 0.3960 0.9600 44918TIP3 OH2 5652 5.214 1.539 15.312 -0.0567 -0.2439 -0.0775 44918TIP3 H1 5653 5.203 1.463 15.255 0.4946 -0.9622 0.7568 44918TIP3 H2 5654 5.140 1.536 15.372 -0.0159 -0.1355 -0.0219 44919TIP3 OH2 5655 0.958 6.285 13.144 0.3018 -0.7843 0.3245 44919TIP3 H1 5656 1.038 6.240 13.168 -0.8012 -2.2471 1.4061 44919TIP3 H2 5657 0.962 6.368 13.191 0.2613 -1.7213 2.0522 44920TIP3 OH2 5658 0.282 4.260 13.363 0.7751 0.5503 0.2921 44920TIP3 H1 5659 0.189 4.270 13.340 1.2537 2.4065 -1.0162 44920TIP3 H2 5660 0.329 4.277 13.282 2.3220 0.7429 1.1940 44921TIP3 OH2 5661 8.115 2.571 13.566 0.6700 0.4340 0.1836 44921TIP3 H1 5662 8.131 2.484 13.603 -0.6883 -0.5120 -1.3278 44921TIP3 H2 5663 8.086 2.623 13.641 -1.8528 -1.3806 0.6090 44922TIP3 OH2 5664 7.119 0.297 3.297 0.1766 0.6076 -0.3368 44922TIP3 H1 5665 7.081 0.327 3.215 -0.4456 -0.4487 -0.4528 44922TIP3 H2 5666 7.139 0.377 3.346 1.6198 1.3016 -1.9656 44923TIP3 OH2 5667 0.654 0.602 3.482 0.2256 0.2500 0.3581 44923TIP3 H1 5668 0.596 0.586 3.556 -0.9789 0.7684 -0.4309 44923TIP3 H2 5669 0.707 0.677 3.508 -2.0472 2.2125 -0.2375 44924TIP3 OH2 5670 11.492 3.149 0.199 -0.2507 -0.3670 0.2888 44924TIP3 H1 5671 11.527 3.216 0.258 1.6170 0.3975 -1.5630 44924TIP3 H2 5672 11.569 3.107 0.162 -1.3704 -1.1197 -1.2745 44925TIP3 OH2 5673 3.250 0.578 4.051 0.3593 0.4794 0.2396 44925TIP3 H1 5674 3.176 0.601 3.995 0.1079 -1.7091 -0.4411 44925TIP3 H2 5675 3.211 0.563 4.137 0.3940 1.5881 0.4624 44926TIP3 OH2 5676 4.355 7.242 13.313 -0.2750 -0.3548 -0.2937 44926TIP3 H1 5677 4.341 7.323 13.361 0.6717 -0.0010 -0.6107 44926TIP3 H2 5678 4.441 7.251 13.273 -0.2229 -1.4433 -0.4741 44927TIP3 OH2 5679 0.965 3.733 4.337 -0.4001 -0.1018 0.7592 44927TIP3 H1 5680 0.879 3.740 4.295 -0.3165 -0.6966 0.4784 44927TIP3 H2 5681 1.020 3.794 4.288 -0.7744 0.6492 1.2524 44928TIP3 OH2 5682 11.458 3.469 0.587 -0.4700 0.1600 0.4666 44928TIP3 H1 5683 11.400 3.419 0.644 0.8750 -0.8060 1.0497 44928TIP3 H2 5684 11.508 3.525 0.647 0.4137 -0.2993 0.1736 44929TIP3 OH2 5685 0.989 9.849 13.882 0.4619 -0.1204 -0.3780 44929TIP3 H1 5686 0.970 9.897 13.963 -0.6337 -2.8820 1.1434 44929TIP3 H2 5687 1.080 9.821 13.892 1.0438 1.3592 -1.1847 44930TIP3 OH2 5688 1.804 7.988 13.400 -0.1568 0.9273 0.1939 44930TIP3 H1 5689 1.802 7.894 13.419 2.4309 0.2190 -2.3252 44930TIP3 H2 5690 1.712 8.014 13.395 -0.9588 -0.8950 3.0995 44931TIP3 OH2 5691 7.860 2.058 0.494 0.0900 -0.4895 -0.2501 44931TIP3 H1 5692 7.859 1.988 0.428 1.2327 -0.3314 -0.4467 44931TIP3 H2 5693 7.886 2.015 0.575 -0.9418 -0.6104 0.0314 44932TIP3 OH2 5694 0.678 10.823 13.485 0.6691 -0.4455 -0.5152 44932TIP3 H1 5695 0.606 10.770 13.519 0.9757 -0.8027 -0.4176 44932TIP3 H2 5696 0.658 10.912 13.513 1.0623 -0.7712 0.8391 44933TIP3 OH2 5697 7.447 6.653 8.752 -0.0486 -0.2208 0.4560 44933TIP3 H1 5698 7.445 6.737 8.707 -0.7825 -0.5361 -0.1245 44933TIP3 H2 5699 7.538 6.625 8.747 -0.0230 -0.0210 -0.4105 44934TIP3 OH2 5700 8.774 10.082 11.147 -0.0987 0.4471 0.0865 44934TIP3 H1 5701 8.755 10.029 11.225 0.5866 0.5807 0.3477 44934TIP3 H2 5702 8.869 10.076 11.137 -0.2180 0.1761 -0.9310 44935TIP3 OH2 5703 7.476 1.685 3.861 -0.5839 0.3042 -0.4906 44935TIP3 H1 5704 7.437 1.598 3.860 -0.7640 0.3791 -0.2278 44935TIP3 H2 5705 7.428 1.734 3.795 -0.0394 0.0211 -1.1122 44936TIP3 OH2 5706 8.077 10.280 14.929 0.2281 -0.1427 -0.0517 44936TIP3 H1 5707 8.096 10.189 14.950 -1.0414 -0.7141 -1.2397 44936TIP3 H2 5708 8.106 10.329 15.006 0.6368 -1.5718 0.7375 44937TIP3 OH2 5709 7.029 2.239 13.707 -0.0085 -0.1174 0.5335 44937TIP3 H1 5710 7.046 2.220 13.799 0.7255 -1.6926 0.0965 44937TIP3 H2 5711 7.078 2.319 13.689 1.9404 -1.1798 0.8889 44938TIP3 OH2 5712 8.369 7.499 15.091 0.2767 -0.0550 -0.1526 44938TIP3 H1 5713 8.390 7.464 15.005 3.0940 -0.2515 0.5435 44938TIP3 H2 5714 8.413 7.584 15.094 1.2437 -0.5752 1.4968 44939TIP3 OH2 5715 8.543 10.902 15.173 0.1400 -0.4598 -0.1487 44939TIP3 H1 5716 8.468 10.947 15.212 -0.3452 1.0661 -2.6455 44939TIP3 H2 5717 8.619 10.949 15.206 -0.1936 0.1100 -0.1788 44940TIP3 OH2 5718 1.194 11.286 0.632 -0.2914 0.0126 -0.4276 44940TIP3 H1 5719 1.118 11.307 0.578 0.8974 -1.3156 -2.7952 44940TIP3 H2 5720 1.268 11.324 0.585 0.8774 -1.8389 -0.1746 44941TIP3 OH2 5721 3.908 2.658 1.755 0.3797 0.0677 0.7580 44941TIP3 H1 5722 3.861 2.610 1.824 -0.5020 0.4211 0.4168 44941TIP3 H2 5723 3.840 2.682 1.692 1.2441 -0.7459 -0.5466 44942TIP3 OH2 5724 0.091 8.563 1.648 0.6752 -0.1308 -0.3897 44942TIP3 H1 5725 0.101 8.655 1.623 -0.6303 0.2276 0.3311 44942TIP3 H2 5726 0.084 8.517 1.564 0.4505 0.5463 -0.7575 44943TIP3 OH2 5727 4.094 10.108 0.941 -0.2287 0.2071 -0.9167 44943TIP3 H1 5728 4.008 10.113 0.983 -0.5485 0.9865 -1.6332 44943TIP3 H2 5729 4.153 10.080 1.011 -0.7046 1.7117 0.1491 44944TIP3 OH2 5730 3.659 9.940 1.532 -1.0595 -0.4302 -0.0187 44944TIP3 H1 5731 3.581 9.987 1.505 0.8065 1.3239 -2.9721 44944TIP3 H2 5732 3.680 9.974 1.618 -1.0562 2.5871 -1.1097 44945TIP3 OH2 5733 10.013 5.201 2.571 -0.1710 -0.2874 0.0957 44945TIP3 H1 5734 10.030 5.288 2.609 -0.7264 -1.0828 2.3596 44945TIP3 H2 5735 9.938 5.215 2.514 0.1512 0.8434 -0.0889 44946TIP3 OH2 5736 0.339 10.466 10.672 -0.8651 0.4790 -0.0240 44946TIP3 H1 5737 0.338 10.520 10.751 1.8405 -0.7041 0.9320 44946TIP3 H2 5738 0.274 10.397 10.689 -0.8615 0.6738 0.8389 44947TIP3 OH2 5739 8.865 7.889 10.690 0.1107 -0.1084 0.2963 44947TIP3 H1 5740 8.818 7.961 10.648 -0.1831 -0.7443 -0.4871 44947TIP3 H2 5741 8.936 7.868 10.628 1.3283 0.7000 1.3579 44948TIP3 OH2 5742 2.077 5.420 14.407 0.0656 -0.4243 -0.0911 44948TIP3 H1 5743 2.076 5.422 14.503 -0.3676 -0.8707 -0.0834 44948TIP3 H2 5744 2.128 5.497 14.382 0.8182 -0.7131 0.5130 44949TIP3 OH2 5745 1.175 10.769 13.778 -0.0152 -0.1376 -0.1904 44949TIP3 H1 5746 1.091 10.771 13.732 0.1993 -1.8164 -0.7012 44949TIP3 H2 5747 1.190 10.860 13.803 -2.5532 0.0559 0.9854 44950TIP3 OH2 5748 11.510 11.949 5.953 -0.0128 -0.3064 0.1909 44950TIP3 H1 5749 11.517 11.856 5.933 0.1086 -0.5978 1.5016 44950TIP3 H2 5750 11.418 11.962 5.976 -0.2388 0.1041 -0.8743 44951TIP3 OH2 5751 3.310 8.265 1.851 -0.0937 0.1521 0.6278 44951TIP3 H1 5752 3.269 8.345 1.883 -1.1181 -0.1879 0.2109 44951TIP3 H2 5753 3.237 8.203 1.843 0.1073 0.1418 -2.1565 44952TIP3 OH2 5754 7.442 10.800 0.098 -0.2976 0.0379 0.1014 44952TIP3 H1 5755 7.519 10.828 0.049 -0.0157 1.5873 1.3386 44952TIP3 H2 5756 7.471 10.722 0.146 0.6782 0.8985 0.9460 44953TIP3 OH2 5757 7.508 8.696 11.755 0.0246 0.1226 0.0143 44953TIP3 H1 5758 7.532 8.782 11.719 -1.2882 1.1512 1.4486 44953TIP3 H2 5759 7.512 8.637 11.681 -1.2278 1.8674 -1.5461 44954TIP3 OH2 5760 1.895 2.408 1.567 -0.2735 0.0503 0.4733 44954TIP3 H1 5761 1.874 2.463 1.491 0.0264 -0.1214 0.2624 44954TIP3 H2 5762 1.959 2.345 1.534 1.4371 1.2492 1.3588 44955TIP3 OH2 5763 6.000 11.578 0.746 0.5557 0.4024 0.6542 44955TIP3 H1 5764 6.043 11.492 0.754 0.5236 0.4996 2.1803 44955TIP3 H2 5765 6.019 11.606 0.657 0.2100 -1.3786 -0.0210 44956TIP3 OH2 5766 6.075 10.391 0.461 0.4969 -0.6372 -0.3397 44956TIP3 H1 5767 6.126 10.350 0.530 1.4187 -0.3067 -0.8099 44956TIP3 H2 5768 6.007 10.440 0.507 0.1582 -1.6480 0.2666 44957TIP3 OH2 5769 11.739 1.238 4.307 0.3718 -0.5880 0.0052 44957TIP3 H1 5770 11.781 1.323 4.321 -0.0281 -0.3639 -0.1124 44957TIP3 H2 5771 11.804 1.187 4.258 0.0122 0.2177 -1.3680 44958TIP3 OH2 5772 1.227 0.074 13.823 0.1012 0.3227 -0.3250 44958TIP3 H1 5773 1.152 0.133 13.821 -0.3385 -0.2592 -1.5843 44958TIP3 H2 5774 1.299 0.129 13.854 -0.4767 1.3311 -0.7254 44959TIP3 OH2 5775 0.575 8.329 5.121 -0.2982 -0.1932 -0.1836 44959TIP3 H1 5776 0.525 8.255 5.086 0.2262 0.4313 -2.4342 44959TIP3 H2 5777 0.589 8.386 5.045 1.0400 1.2399 1.0725 44960TIP3 OH2 5778 0.564 3.769 12.620 -0.3989 0.1175 -0.5833 44960TIP3 H1 5779 0.518 3.697 12.663 0.3294 -0.8018 -1.2994 44960TIP3 H2 5780 0.527 3.848 12.660 -0.8479 -0.6551 0.5858 44961TIP3 OH2 5781 10.947 2.004 5.211 -0.0016 -0.1506 0.5134 44961TIP3 H1 5782 10.918 2.054 5.287 -1.3483 0.2312 -0.2020 44961TIP3 H2 5783 11.035 2.037 5.192 -0.5805 1.4891 0.4926 44962TIP3 OH2 5784 0.253 1.527 3.518 -0.0902 -0.0070 -0.1707 44962TIP3 H1 5785 0.290 1.614 3.505 -1.6477 0.6122 -0.6050 44962TIP3 H2 5786 0.201 1.534 3.598 -0.3946 -0.4852 -0.3234 44963TIP3 OH2 5787 5.873 0.785 11.546 0.4986 -0.4505 0.2263 44963TIP3 H1 5788 5.807 0.718 11.565 0.6127 -0.0062 2.4859 44963TIP3 H2 5789 5.956 0.742 11.563 0.7581 -0.6398 -1.4164 44964TIP3 OH2 5790 10.576 2.108 0.422 -0.1475 -0.0719 0.1451 44964TIP3 H1 5791 10.551 2.087 0.332 -0.7484 -2.9282 0.8835 44964TIP3 H2 5792 10.658 2.060 0.435 0.1412 0.6374 1.0225 44965TIP3 OH2 5793 10.997 5.506 3.407 0.1884 0.0996 -0.5374 44965TIP3 H1 5794 11.012 5.413 3.423 1.4550 0.6757 2.0303 44965TIP3 H2 5795 11.054 5.527 3.333 2.3567 -0.5372 0.8856 44966TIP3 OH2 5796 8.102 4.527 1.521 -0.1098 0.2198 0.7187 44966TIP3 H1 5797 8.062 4.519 1.435 1.5086 -1.3256 0.0369 44966TIP3 H2 5798 8.030 4.545 1.580 -1.2501 1.4704 -0.9633 44967TIP3 OH2 5799 10.883 8.055 4.370 0.2954 0.0250 -0.8541 44967TIP3 H1 5800 10.837 8.018 4.445 1.0775 -0.1412 -0.4493 44967TIP3 H2 5801 10.946 8.116 4.408 1.4304 -0.8402 -1.2948 44968TIP3 OH2 5802 11.940 6.078 14.225 0.2859 -0.2384 -0.2989 44968TIP3 H1 5803 11.954 6.171 14.246 0.9748 -0.5991 0.9490 44968TIP3 H2 5804 11.845 6.071 14.213 0.0848 0.4200 0.7241 44969TIP3 OH2 5805 6.171 10.756 12.897 0.4582 0.0735 0.9028 44969TIP3 H1 5806 6.201 10.810 12.969 0.1183 2.0118 -0.3331 44969TIP3 H2 5807 6.135 10.818 12.833 -4.5413 -1.8102 1.4045 44970TIP3 OH2 5808 7.890 10.436 2.131 0.0655 0.0907 -0.2345 44970TIP3 H1 5809 7.860 10.370 2.194 0.6352 -1.3249 -1.3774 44970TIP3 H2 5810 7.969 10.397 2.092 0.0851 1.2077 -1.3563 44971TIP3 OH2 5811 11.701 6.085 2.350 -0.2881 -0.0888 0.4986 44971TIP3 H1 5812 11.736 6.012 2.401 0.8179 -0.2447 -0.4385 44971TIP3 H2 5813 11.776 6.144 2.337 -0.6965 0.2623 -0.3728 44972TIP3 OH2 5814 9.549 1.326 1.671 0.2696 -0.3987 0.6815 44972TIP3 H1 5815 9.563 1.257 1.736 2.1075 -1.2172 -0.4875 44972TIP3 H2 5816 9.608 1.396 1.698 -1.0374 0.4627 1.4321 44973TIP3 OH2 5817 1.478 8.256 5.282 -0.5284 0.5377 -0.2195 44973TIP3 H1 5818 1.386 8.283 5.286 -0.6200 0.1387 0.7422 44973TIP3 H2 5819 1.525 8.336 5.259 -0.9860 1.0899 0.6722 44974TIP3 OH2 5820 2.587 8.661 12.875 0.2712 0.5537 -0.6547 44974TIP3 H1 5821 2.590 8.724 12.804 1.8182 1.9446 0.5620 44974TIP3 H2 5822 2.496 8.661 12.904 0.4754 3.4268 0.2724 44975TIP3 OH2 5823 9.091 4.117 4.480 -0.0395 -0.0441 -0.1854 44975TIP3 H1 5824 9.147 4.046 4.510 0.8647 0.1295 -1.4092 44975TIP3 H2 5825 9.087 4.177 4.555 -0.3858 -1.1015 0.6726 44976TIP3 OH2 5826 9.294 2.592 14.195 -0.0880 -0.5504 0.5206 44976TIP3 H1 5827 9.373 2.646 14.188 -1.0526 0.7129 -2.5870 44976TIP3 H2 5828 9.225 2.652 14.222 -0.7203 -0.7098 -0.6655 44977TIP3 OH2 5829 1.913 0.618 14.794 0.3182 -0.8048 -0.0655 44977TIP3 H1 5830 1.949 0.530 14.796 1.5711 -0.3695 -1.2356 44977TIP3 H2 5831 1.990 0.675 14.787 -0.5186 0.2011 -2.0730 44978TIP3 OH2 5832 12.099 5.149 1.583 0.2411 -0.0402 0.2338 44978TIP3 H1 5833 12.096 5.227 1.639 -0.9288 1.2474 -1.5160 44978TIP3 H2 5834 12.027 5.095 1.615 -0.2930 0.5970 0.1551 44979TIP3 OH2 5835 1.014 6.673 10.916 -0.1107 0.1092 0.1902 44979TIP3 H1 5836 1.089 6.622 10.944 -0.4123 0.2712 1.3578 44979TIP3 H2 5837 0.981 6.714 10.997 -0.1504 1.7771 -0.6232 44980TIP3 OH2 5838 7.766 0.876 3.298 0.4049 0.1949 -0.2515 44980TIP3 H1 5839 7.831 0.817 3.335 -0.8060 -0.3191 1.1416 44980TIP3 H2 5840 7.762 0.852 3.205 -0.6584 -2.5532 0.4068 44981TIP3 OH2 5841 6.473 8.281 12.547 -0.0207 -0.4050 -0.3530 44981TIP3 H1 5842 6.468 8.208 12.608 -0.6219 -0.8863 -0.9585 44981TIP3 H2 5843 6.453 8.359 12.599 -0.4973 -0.8066 0.0678 44982TIP3 OH2 5844 12.036 10.217 0.130 -0.4933 -0.3177 0.5112 44982TIP3 H1 5845 12.093 10.225 0.054 1.6915 -0.7113 2.0015 44982TIP3 H2 5846 11.958 10.171 0.097 1.1065 -2.0194 -1.1592 44983TIP3 OH2 5847 5.521 10.826 0.050 0.1928 -0.1165 -0.5238 44983TIP3 H1 5848 5.518 10.810 15.416 0.5044 0.2993 -0.6048 44983TIP3 H2 5849 5.429 10.828 0.076 0.0969 -0.0187 -0.8568 44984TIP3 OH2 5850 3.521 8.541 0.016 0.3071 -0.4286 0.0052 44984TIP3 H1 5851 3.588 8.562 0.081 -0.0054 0.6658 -0.0072 44984TIP3 H2 5852 3.514 8.620 15.424 0.6045 -1.3233 -1.4234 44985TIP3 OH2 5853 0.273 2.591 4.548 0.2705 0.1426 0.5792 44985TIP3 H1 5854 0.198 2.586 4.489 0.1371 -2.3198 0.8264 44985TIP3 H2 5855 0.324 2.512 4.529 2.0445 1.0182 1.4217 44986TIP3 OH2 5856 3.274 1.592 12.594 0.5439 -0.0658 0.1335 44986TIP3 H1 5857 3.359 1.637 12.597 -0.3641 1.6916 1.6075 44986TIP3 H2 5858 3.248 1.585 12.686 -1.9259 1.5437 -0.3409 44987TIP3 OH2 5859 3.871 7.359 0.478 -0.1319 0.2569 0.1994 44987TIP3 H1 5860 3.934 7.297 0.441 1.2650 1.7815 -0.1440 44987TIP3 H2 5861 3.785 7.323 0.456 0.6313 -0.8591 -1.1489 44988TIP3 OH2 5862 8.829 11.031 5.925 -0.0749 -0.3920 0.5714 44988TIP3 H1 5863 8.842 11.021 5.830 1.9760 -1.5014 0.9079 44988TIP3 H2 5864 8.819 10.942 5.957 -2.4918 0.0548 1.2613 44989TIP3 OH2 5865 0.860 10.260 0.688 0.2251 0.3184 0.1247 44989TIP3 H1 5866 0.804 10.332 0.658 -0.6906 0.2808 1.7025 44989TIP3 H2 5867 0.828 10.183 0.640 -2.2627 -0.0607 2.2121 44990TIP3 OH2 5868 10.846 3.413 4.033 0.1906 0.0953 -0.3507 44990TIP3 H1 5869 10.906 3.390 4.104 0.5624 -0.1551 -0.7410 44990TIP3 H2 5870 10.789 3.481 4.070 -0.2576 -0.7243 0.4879 44991TIP3 OH2 5871 10.660 9.232 13.601 -0.0753 -0.0500 0.1730 44991TIP3 H1 5872 10.619 9.215 13.516 0.4329 -1.3464 0.1643 44991TIP3 H2 5873 10.650 9.151 13.650 2.9441 -0.6867 -0.0450 44992TIP3 OH2 5874 3.458 10.530 2.805 0.0852 -0.9160 0.2991 44992TIP3 H1 5875 3.369 10.564 2.816 0.0187 -0.3361 -1.5662 44992TIP3 H2 5876 3.482 10.555 2.715 1.7794 -1.8790 0.4364 44993TIP3 OH2 5877 8.078 6.103 13.970 -0.1280 0.1998 0.2190 44993TIP3 H1 5878 7.983 6.100 13.962 -0.0547 1.3941 -1.3643 44993TIP3 H2 5879 8.094 6.129 14.061 -1.1984 -3.2806 1.5534 44994TIP3 OH2 5880 4.183 9.334 4.097 -0.5464 0.3663 -0.1653 44994TIP3 H1 5881 4.146 9.415 4.061 -2.2594 -0.5739 -0.6379 44994TIP3 H2 5882 4.114 9.298 4.152 0.0019 -1.0139 -0.3263 44995TIP3 OH2 5883 7.566 1.369 13.673 0.4810 -0.4318 0.5416 44995TIP3 H1 5884 7.584 1.451 13.719 0.8872 -0.7494 0.9550 44995TIP3 H2 5885 7.537 1.396 13.586 1.0545 0.1356 0.5220 44996TIP3 OH2 5886 9.875 0.828 1.326 -0.1882 -0.2358 -0.7817 44996TIP3 H1 5887 9.942 0.789 1.270 -0.6969 -0.4493 -1.2547 44996TIP3 H2 5888 9.921 0.849 1.408 0.4812 -0.2423 -1.1504 44997TIP3 OH2 5889 10.634 3.777 10.037 -0.0669 0.9146 -0.1347 44997TIP3 H1 5890 10.616 3.771 9.943 1.1008 -1.2297 -0.2828 44997TIP3 H2 5891 10.707 3.840 10.043 -0.2712 1.2061 -0.6327 44998TIP3 OH2 5892 7.750 1.087 1.712 0.1355 0.3757 0.3190 44998TIP3 H1 5893 7.812 1.014 1.712 0.0856 0.3292 0.0158 44998TIP3 H2 5894 7.736 1.105 1.619 0.6819 1.2284 0.3930 44999TIP3 OH2 5895 4.169 1.515 5.176 -0.2304 -0.8949 0.7058 44999TIP3 H1 5896 4.170 1.436 5.230 -1.0782 0.6052 3.1110 44999TIP3 H2 5897 4.234 1.573 5.218 -0.9667 0.3562 0.1744 45000TIP3 OH2 5898 11.797 0.859 3.251 0.5762 -0.1110 -0.5252 45000TIP3 H1 5899 11.752 0.943 3.260 0.1530 -0.3816 -0.1331 45000TIP3 H2 5900 11.827 0.838 3.339 1.8060 0.2412 -0.8303 45001TIP3 OH2 5901 3.790 6.715 1.588 0.2446 0.4308 0.3326 45001TIP3 H1 5902 3.697 6.720 1.566 0.1916 0.7652 0.6100 45001TIP3 H2 5903 3.824 6.803 1.570 1.1344 -0.3762 -2.3767 45002TIP3 OH2 5904 0.102 7.725 14.472 0.1098 -0.8022 0.2117 45002TIP3 H1 5905 0.049 7.646 14.480 0.2974 -0.8566 1.0865 45002TIP3 H2 5906 0.092 7.769 14.556 -0.4996 0.4462 -0.4861 45003TIP3 OH2 5907 3.713 2.040 15.052 0.4132 0.2872 -0.7627 45003TIP3 H1 5908 3.746 1.953 15.030 0.0763 0.2599 -1.1586 45003TIP3 H2 5909 3.768 2.100 15.001 -0.3203 0.2275 -1.6439 45004TIP3 OH2 5910 9.151 2.903 11.287 -0.3122 -0.1419 -0.2389 45004TIP3 H1 5911 9.223 2.867 11.338 -1.0751 0.5597 1.4025 45004TIP3 H2 5912 9.187 2.981 11.245 0.4075 -0.9027 -1.0886 45005TIP3 OH2 5913 6.298 4.687 1.193 -0.1118 -0.1485 -0.4895 45005TIP3 H1 5914 6.350 4.665 1.116 -2.4224 -2.9306 -1.4612 45005TIP3 H2 5915 6.236 4.753 1.163 1.4232 1.6442 0.1204 45006TIP3 OH2 5916 6.416 9.790 1.803 -0.4720 0.4287 -0.6237 45006TIP3 H1 5917 6.446 9.750 1.885 -0.7583 1.9426 0.2585 45006TIP3 H2 5918 6.388 9.716 1.749 0.1533 -0.6362 0.4673 45007TIP3 OH2 5919 0.963 11.397 12.277 0.3387 0.4904 -0.2518 45007TIP3 H1 5920 1.014 11.318 12.259 -4.4580 -3.5332 1.3760 45007TIP3 H2 5921 0.964 11.406 12.372 -2.3240 -0.3135 -0.0415 45008TIP3 OH2 5922 0.343 6.106 0.296 -0.4102 -0.3038 -0.0420 45008TIP3 H1 5923 0.299 6.118 0.381 0.0190 -1.7954 0.4177 45008TIP3 H2 5924 0.433 6.086 0.319 -0.1411 -0.1018 -0.8961 45009TIP3 OH2 5925 1.872 5.880 13.152 -0.0582 -0.0980 0.4260 45009TIP3 H1 5926 1.955 5.866 13.107 0.8871 -1.3312 2.3956 45009TIP3 H2 5927 1.806 5.850 13.090 1.0640 -0.4969 -0.6255 45010TIP3 OH2 5928 9.052 3.515 3.631 0.4479 -0.5778 0.2108 45010TIP3 H1 5929 9.131 3.513 3.576 0.1375 0.0392 -0.2781 45010TIP3 H2 5930 8.988 3.466 3.580 0.2397 -0.2408 0.1448 45011TIP3 OH2 5931 3.416 3.756 2.762 0.1760 0.0824 0.1299 45011TIP3 H1 5932 3.343 3.811 2.789 0.1197 0.0509 0.0452 45011TIP3 H2 5933 3.375 3.672 2.739 0.5761 -1.0837 3.2359 45012TIP3 OH2 5934 9.251 2.698 9.648 -0.4047 -0.1153 0.2790 45012TIP3 H1 5935 9.314 2.637 9.609 0.6124 0.7900 0.4452 45012TIP3 H2 5936 9.171 2.685 9.598 0.1241 -0.8036 -0.4118 45013TIP3 OH2 5937 10.424 1.475 12.242 -0.5373 0.2803 -0.5950 45013TIP3 H1 5938 10.487 1.478 12.170 -2.1621 1.6346 -2.0273 45013TIP3 H2 5939 10.446 1.551 12.296 1.8008 -1.6544 1.4882 45014TIP3 OH2 5940 1.399 6.937 11.932 0.1620 -0.3016 0.0817 45014TIP3 H1 5941 1.424 6.984 11.853 -1.0567 -0.1597 -0.2330 45014TIP3 H2 5942 1.447 6.982 12.002 1.5722 -0.6844 -0.5960 45015TIP3 OH2 5943 6.334 6.979 10.903 0.5024 0.3991 0.2474 45015TIP3 H1 5944 6.240 6.959 10.908 0.4451 0.4187 -0.5153 45015TIP3 H2 5945 6.378 6.903 10.941 0.3460 -1.8176 -3.5011 45016TIP3 OH2 5946 5.272 1.800 12.923 -0.4902 -0.0762 -0.3262 45016TIP3 H1 5947 5.196 1.758 12.964 0.0941 -0.9731 -0.1129 45016TIP3 H2 5948 5.346 1.745 12.950 0.0981 0.1890 -1.3563 45017TIP3 OH2 5949 1.783 7.440 5.868 -0.0492 0.1366 0.3379 45017TIP3 H1 5950 1.861 7.495 5.877 0.2021 0.0119 -0.9939 45017TIP3 H2 5951 1.792 7.376 5.938 0.5893 0.6594 0.7554 45018TIP3 OH2 5952 3.865 8.500 10.468 -0.5751 0.0256 0.8032 45018TIP3 H1 5953 3.896 8.467 10.552 -1.2888 0.1176 1.1117 45018TIP3 H2 5954 3.846 8.422 10.417 0.9334 -0.0415 0.3039 45019TIP3 OH2 5955 11.769 0.372 11.646 0.1232 0.6418 0.1439 45019TIP3 H1 5956 11.733 0.454 11.612 1.5829 1.5082 0.6024 45019TIP3 H2 5957 11.832 0.399 11.713 -0.9192 -0.9400 1.8758 45020TIP3 OH2 5958 3.206 9.755 3.058 0.3190 -0.5962 -0.2907 45020TIP3 H1 5959 3.234 9.700 2.985 2.2270 0.0018 -0.0868 45020TIP3 H2 5960 3.288 9.787 3.096 -0.6737 1.5507 0.2216 45021TIP3 OH2 5961 6.434 7.863 12.917 -0.3019 0.2641 0.0631 45021TIP3 H1 5962 6.483 7.851 12.999 1.6719 -1.1632 -1.2347 45021TIP3 H2 5963 6.393 7.778 12.901 -1.9522 0.9803 0.2968 45022TIP3 OH2 5964 8.133 3.655 5.366 0.4090 -0.2740 0.2274 45022TIP3 H1 5965 8.060 3.595 5.379 2.3143 -2.9352 -0.6597 45022TIP3 H2 5966 8.211 3.600 5.363 2.2863 2.1963 -0.9810 45023TIP3 OH2 5967 5.539 11.465 2.938 -0.2833 -0.1543 0.2938 45023TIP3 H1 5968 5.626 11.491 2.967 0.4302 -1.7419 -0.3056 45023TIP3 H2 5969 5.554 11.391 2.879 -2.1077 -1.6476 1.5465 45024TIP3 OH2 5970 7.796 9.515 10.202 0.2184 -0.2360 -0.1606 45024TIP3 H1 5971 7.852 9.486 10.130 0.3946 2.7011 -1.3687 45024TIP3 H2 5972 7.733 9.574 10.161 -0.7120 0.2817 1.8810 45025TIP3 OH2 5973 3.278 2.235 5.723 0.0133 0.1152 0.2732 45025TIP3 H1 5974 3.366 2.260 5.750 0.5495 0.7314 -1.9139 45025TIP3 H2 5975 3.261 2.154 5.771 1.1357 0.7917 1.9026 45026TIP3 OH2 5976 11.627 8.254 14.577 0.3675 -0.0368 -0.0254 45026TIP3 H1 5977 11.626 8.166 14.539 0.1869 -0.5290 1.0894 45026TIP3 H2 5978 11.535 8.273 14.595 0.4126 0.3592 -0.2103 45027TIP3 OH2 5979 8.246 11.738 9.979 0.0891 0.0920 0.2803 45027TIP3 H1 5980 8.317 11.697 9.929 1.0314 0.8821 0.9213 45027TIP3 H2 5981 8.277 11.736 10.070 1.0232 3.6981 0.1947 45028TIP3 OH2 5982 6.797 5.697 14.363 -0.3752 0.9054 0.5701 45028TIP3 H1 5983 6.703 5.700 14.377 -0.7781 -0.8104 -1.2581 45028TIP3 H2 5984 6.807 5.694 14.268 1.6395 2.7604 0.6262 45029TIP3 OH2 5985 2.653 8.272 3.479 0.1142 0.1804 0.5189 45029TIP3 H1 5986 2.732 8.323 3.500 0.4215 0.0651 -0.3305 45029TIP3 H2 5987 2.641 8.215 3.556 2.8200 -2.2051 -0.6008 45030TIP3 OH2 5988 2.189 1.782 10.099 -0.5615 -0.6058 -0.0240 45030TIP3 H1 5989 2.222 1.818 10.017 0.9148 -0.6737 0.5171 45030TIP3 H2 5990 2.181 1.688 10.083 -1.6329 -0.4442 -0.5168 45031TIP3 OH2 5991 11.551 9.323 13.647 0.4277 0.3652 0.0323 45031TIP3 H1 5992 11.609 9.355 13.717 0.2803 0.9873 -0.1234 45031TIP3 H2 5993 11.601 9.255 13.603 0.2666 -0.5242 1.1769 45032TIP3 OH2 5994 2.977 9.716 11.989 -0.2592 -0.1564 -0.6200 45032TIP3 H1 5995 2.895 9.764 11.975 -0.3875 0.3331 1.4905 45032TIP3 H2 5996 3.013 9.753 12.069 1.7208 -0.8245 -1.1495 45033TIP3 OH2 5997 6.120 3.636 14.027 0.0630 -0.1423 0.1532 45033TIP3 H1 5998 6.068 3.697 13.975 1.0157 -0.1156 -0.8033 45033TIP3 H2 5999 6.153 3.572 13.964 1.5624 0.1088 0.6338 45034TIP3 OH2 6000 4.199 2.753 4.061 -0.3052 -0.3856 0.1283 45034TIP3 H1 6001 4.233 2.663 4.054 -0.6480 -0.4957 -0.1592 45034TIP3 H2 6002 4.275 2.805 4.086 0.0274 -0.6681 -0.2709 45035TIP3 OH2 6003 5.033 1.900 9.099 -0.3772 0.2383 -0.2563 45035TIP3 H1 6004 4.984 1.904 9.181 1.0255 -2.5219 0.8171 45035TIP3 H2 6005 5.014 1.814 9.063 0.7901 0.5475 -1.7158 45036TIP3 OH2 6006 9.746 11.919 2.520 -0.6415 0.4618 -0.4799 45036TIP3 H1 6007 9.821 11.935 2.463 -1.1726 1.8386 -0.8326 45036TIP3 H2 6008 9.761 11.975 2.596 -1.1212 0.4655 -0.3854 45037TIP3 OH2 6009 8.408 1.576 13.353 -0.0968 0.1895 -0.4066 45037TIP3 H1 6010 8.500 1.588 13.378 -0.1207 2.4672 -1.2525 45037TIP3 H2 6011 8.358 1.612 13.426 -0.2529 1.1918 -0.9909 45038TIP3 OH2 6012 0.978 8.901 4.929 -0.2016 -0.0030 0.0940 45038TIP3 H1 6013 0.996 8.883 5.021 2.3187 1.6031 0.0132 45038TIP3 H2 6014 1.058 8.876 4.883 -0.2103 2.1124 -1.2027 45039TIP3 OH2 6015 11.975 4.067 9.578 -0.5073 -0.5080 -0.7135 45039TIP3 H1 6016 12.050 4.036 9.527 -0.2703 -0.7648 -0.2171 45039TIP3 H2 6017 11.935 4.135 9.524 -0.0086 -0.4807 -1.0497 45040TIP3 OH2 6018 5.550 6.137 13.015 0.2496 0.2383 0.6888 45040TIP3 H1 6019 5.532 6.202 12.947 0.6698 -0.2049 0.1552 45040TIP3 H2 6020 5.640 6.109 12.999 -0.1707 -1.0423 0.4423 45041TIP3 OH2 6021 7.165 5.316 2.870 0.5735 -0.2250 -0.3363 45041TIP3 H1 6022 7.242 5.370 2.853 -0.0493 0.3355 -1.4943 45041TIP3 H2 6023 7.197 5.226 2.865 0.7975 -0.0663 -2.9280 45042TIP3 OH2 6024 6.901 9.030 9.448 0.8340 0.0621 0.4937 45042TIP3 H1 6025 6.977 9.020 9.391 -0.8037 0.6625 -1.9603 45042TIP3 H2 6026 6.873 9.121 9.435 -0.2055 -0.0862 1.4770 45043TIP3 OH2 6027 10.487 0.630 3.063 0.3488 -0.3760 -0.4117 45043TIP3 H1 6028 10.571 0.586 3.046 0.3086 -0.1490 -1.2229 45043TIP3 H2 6029 10.464 0.603 3.152 0.5754 -1.5806 -0.7047 45044TIP3 OH2 6030 11.334 7.101 2.390 -0.0080 -0.5361 0.3944 45044TIP3 H1 6031 11.293 7.174 2.435 1.1997 0.4258 -0.0016 45044TIP3 H2 6032 11.376 7.140 2.313 0.7977 -1.6016 0.2583 45045TIP3 OH2 6033 2.180 1.308 3.778 0.0242 -0.2406 0.0664 45045TIP3 H1 6034 2.210 1.315 3.687 1.1303 1.1883 0.5012 45045TIP3 H2 6035 2.113 1.376 3.786 0.0505 -0.2509 0.3719 45046TIP3 OH2 6036 5.383 4.217 10.696 -0.0016 0.0821 -0.1001 45046TIP3 H1 6037 5.445 4.172 10.753 -0.6542 -2.7531 -1.4323 45046TIP3 H2 6038 5.298 4.201 10.737 -0.2287 0.3298 -0.4677 45047TIP3 OH2 6039 9.772 3.330 2.438 -0.1706 0.1131 0.5440 45047TIP3 H1 6040 9.760 3.366 2.351 -0.9026 -1.2946 0.0229 45047TIP3 H2 6041 9.842 3.265 2.428 -0.8234 -0.6508 0.7939 45048TIP3 OH2 6042 5.283 10.627 13.175 -0.7038 0.2949 -0.1644 45048TIP3 H1 6043 5.304 10.706 13.226 0.0973 -0.5678 0.8945 45048TIP3 H2 6044 5.336 10.558 13.216 0.1158 -0.4098 -2.3046 45049TIP3 OH2 6045 5.808 10.282 9.997 0.6258 0.4707 0.4707 45049TIP3 H1 6046 5.886 10.299 10.050 1.1018 -0.8826 0.2328 45049TIP3 H2 6047 5.841 10.271 9.908 0.1324 0.1522 0.3230 45050TIP3 OH2 6048 11.929 7.141 4.470 0.2988 0.4365 -0.5738 45050TIP3 H1 6049 11.982 7.067 4.498 -1.0238 -1.2829 -2.2828 45050TIP3 H2 6050 11.942 7.145 4.375 -0.4839 1.7244 -0.6497 45051TIP3 OH2 6051 1.751 0.140 1.476 0.6593 0.1283 -0.4148 45051TIP3 H1 6052 1.708 0.110 1.557 -0.0172 0.6561 -0.5702 45051TIP3 H2 6053 1.822 0.078 1.463 0.6395 -0.0977 0.4682 45052TIP3 OH2 6054 4.543 4.357 12.117 0.5285 -0.0404 0.0054 45052TIP3 H1 6055 4.538 4.391 12.206 0.1692 2.2930 -0.8184 45052TIP3 H2 6056 4.622 4.397 12.081 0.3477 -0.4649 -0.8930 45053TIP3 OH2 6057 6.213 11.622 1.141 -0.5736 -0.0067 -0.6706 45053TIP3 H1 6058 6.136 11.663 1.101 0.6560 0.9116 -2.2072 45053TIP3 H2 6059 6.230 11.545 1.086 -0.1988 -0.0182 -0.5403 45054TIP3 OH2 6060 3.751 10.895 2.965 -0.4084 0.1932 -0.0523 45054TIP3 H1 6061 3.736 10.800 2.963 -0.0228 0.1348 -1.6346 45054TIP3 H2 6062 3.694 10.927 3.034 -1.3887 -1.0621 -0.2514 45055TIP3 OH2 6063 4.503 3.899 14.693 -0.0884 -0.1130 -0.0065 45055TIP3 H1 6064 4.595 3.873 14.705 -0.1912 -0.2104 0.6133 45055TIP3 H2 6065 4.469 3.836 14.630 0.1081 -0.4720 0.2372 45056TIP3 OH2 6066 6.154 4.647 4.491 -0.0398 -0.4574 0.0950 45056TIP3 H1 6067 6.160 4.557 4.522 -1.3421 -0.0727 1.6080 45056TIP3 H2 6068 6.069 4.651 4.447 0.5938 -0.2869 -1.1459 45057TIP3 OH2 6069 5.574 2.239 5.590 -0.5686 -0.0441 -0.1851 45057TIP3 H1 6070 5.575 2.285 5.506 0.2763 -0.0103 -0.1624 45057TIP3 H2 6071 5.555 2.307 5.655 -0.0141 0.1466 -0.2233 45058TIP3 OH2 6072 0.052 6.652 5.145 0.3486 0.2912 0.2193 45058TIP3 H1 6073 0.072 6.559 5.138 0.7786 0.4613 -1.0437 45058TIP3 H2 6074 0.129 6.690 5.188 0.1847 0.0750 0.7117 45059TIP3 OH2 6075 11.850 11.672 11.994 0.1465 -0.6513 0.4332 45059TIP3 H1 6076 11.856 11.586 12.037 0.3757 -1.0477 -0.3650 45059TIP3 H2 6077 11.905 11.729 12.047 3.7246 -2.0373 -1.4881 45060TIP3 OH2 6078 2.865 8.039 3.599 -0.0436 -0.2019 -0.5343 45060TIP3 H1 6079 2.772 8.025 3.586 -0.2880 1.7760 -1.3235 45060TIP3 H2 6080 2.907 7.959 3.569 -1.3522 -0.2017 -2.4961 45061TIP3 OH2 6081 10.407 11.044 15.178 0.3485 -0.5489 0.8058 45061TIP3 H1 6082 10.312 11.041 15.182 0.3497 -2.1448 0.3164 45061TIP3 H2 6083 10.434 10.953 15.172 1.9758 -0.1914 1.9856 45062TIP3 OH2 6084 7.306 0.513 15.296 -0.6082 0.1814 -0.3982 45062TIP3 H1 6085 7.388 0.559 15.281 0.0762 -0.4989 1.0608 45062TIP3 H2 6086 7.278 0.484 15.209 1.4589 -0.8486 -0.7763 45063TIP3 OH2 6087 11.525 9.059 13.203 0.0336 -0.3523 0.6390 45063TIP3 H1 6088 11.542 9.099 13.288 0.4345 0.3659 0.2334 45063TIP3 H2 6089 11.494 8.971 13.224 0.7726 -0.4217 1.5108 45064TIP3 OH2 6090 9.987 2.913 4.887 -0.0634 -0.0665 -0.3995 45064TIP3 H1 6091 10.021 2.977 4.825 1.4783 0.7752 1.2074 45064TIP3 H2 6092 10.049 2.839 4.882 0.6664 0.4280 0.7831 45065TIP3 OH2 6093 4.289 4.387 5.397 0.2841 -0.7322 -0.7230 45065TIP3 H1 6094 4.340 4.366 5.319 0.5804 1.0079 -1.0329 45065TIP3 H2 6095 4.208 4.426 5.363 0.7708 0.8200 -0.1945 45066TIP3 OH2 6096 0.647 11.892 12.411 0.0053 0.9124 -0.3897 45066TIP3 H1 6097 0.637 11.984 12.435 -0.5843 0.3071 1.9628 45066TIP3 H2 6098 0.659 11.846 12.495 -0.8528 -1.2895 -1.3879 45067TIP3 OH2 6099 3.674 1.537 0.202 -0.2281 -0.6816 0.1029 45067TIP3 H1 6100 3.606 1.546 0.269 -1.0119 -1.1214 -0.6008 45067TIP3 H2 6101 3.686 1.442 0.193 1.1150 -0.6017 0.8185 45068TIP3 OH2 6102 3.339 6.687 12.655 -0.9029 0.5068 0.1163 45068TIP3 H1 6103 3.258 6.707 12.703 -0.2358 -0.0445 1.5426 45068TIP3 H2 6104 3.312 6.628 12.585 -1.9683 1.6330 -0.4642 45069TIP3 OH2 6105 10.242 4.566 12.771 0.2675 0.4512 0.0284 45069TIP3 H1 6106 10.192 4.504 12.825 2.3690 -0.8272 0.6176 45069TIP3 H2 6107 10.304 4.511 12.723 0.3748 1.8676 -1.5273 45070TIP3 OH2 6108 7.852 2.890 0.564 0.1190 -0.1318 0.0175 45070TIP3 H1 6109 7.830 2.983 0.556 -0.1757 -0.0622 1.3988 45070TIP3 H2 6110 7.943 2.884 0.537 -0.1030 0.4158 -0.8814 45071TIP3 OH2 6111 0.525 6.694 0.680 -0.5507 0.0660 0.0283 45071TIP3 H1 6112 0.589 6.661 0.744 -0.5709 -0.0323 -0.0020 45071TIP3 H2 6113 0.572 6.763 0.633 -1.0504 1.2734 1.2485 45072TIP3 OH2 6114 3.386 7.480 0.719 -0.0076 0.4942 0.5369 45072TIP3 H1 6115 3.376 7.575 0.711 0.9945 0.4993 -1.4486 45072TIP3 H2 6116 3.301 7.449 0.748 -0.7764 1.8872 -0.1193 45073TIP3 OH2 6117 4.905 2.812 12.048 -0.1791 -0.0548 0.1066 45073TIP3 H1 6118 4.963 2.827 12.123 0.0934 0.0306 -0.1192 45073TIP3 H2 6119 4.817 2.819 12.084 -0.0513 0.7029 0.2833 45074TIP3 OH2 6120 3.394 10.228 3.387 -0.1257 -0.3133 -0.5863 45074TIP3 H1 6121 3.424 10.295 3.449 -1.3577 -1.2845 1.1631 45074TIP3 H2 6122 3.317 10.267 3.345 -0.8254 -0.5669 0.4081 45075TIP3 OH2 6123 2.620 7.568 9.978 -0.1734 -0.3259 -0.0745 45075TIP3 H1 6124 2.529 7.541 9.970 -0.0571 -0.1212 -3.1977 45075TIP3 H2 6125 2.670 7.493 9.946 0.6217 0.3826 -0.5181 45076TIP3 OH2 6126 0.208 5.635 11.593 -0.1348 -0.1224 -0.0087 45076TIP3 H1 6127 0.269 5.709 11.592 -0.8978 0.5734 1.5506 45076TIP3 H2 6128 0.263 5.559 11.613 0.1893 0.5984 2.1104 45077TIP3 OH2 6129 11.958 2.617 1.967 0.3429 -0.0727 0.1493 45077TIP3 H1 6130 11.894 2.683 1.940 -0.6384 -0.6519 0.9628 45077TIP3 H2 6131 11.912 2.565 2.033 1.6834 -0.4799 0.8034 45078TIP3 OH2 6132 2.498 11.562 2.287 -0.0352 -0.1600 0.5572 45078TIP3 H1 6133 2.592 11.547 2.303 0.0225 1.5928 2.2902 45078TIP3 H2 6134 2.496 11.623 2.213 0.1475 -0.7972 0.0210 45079TIP3 OH2 6135 2.107 0.003 0.501 0.0057 -0.1867 -0.0384 45079TIP3 H1 6136 2.016 0.007 0.472 0.2096 -0.9719 -0.8309 45079TIP3 H2 6137 2.159 0.012 0.421 0.6329 0.0210 0.3739 45080TIP3 OH2 6138 5.329 8.260 13.178 -0.2556 -0.0358 -0.0374 45080TIP3 H1 6139 5.353 8.330 13.239 0.5209 1.4001 -1.8855 45080TIP3 H2 6140 5.392 8.269 13.106 -1.6012 -1.1591 -1.4222 45081TIP3 OH2 6141 7.896 1.708 15.409 0.1106 0.5397 -0.0348 45081TIP3 H1 6142 7.900 1.613 15.393 1.8415 0.5864 -0.0875 45081TIP3 H2 6143 7.857 1.744 15.329 0.3871 -0.0387 -0.4406 45082TIP3 OH2 6144 11.736 8.075 12.945 0.0699 -0.0086 -0.1592 45082TIP3 H1 6145 11.813 8.077 13.001 -1.5139 -0.1268 2.1589 45082TIP3 H2 6146 11.683 8.002 12.978 -0.2411 -1.1685 -2.8912 45083TIP3 OH2 6147 7.475 3.922 15.354 0.4472 -0.8129 0.1899 45083TIP3 H1 6148 7.427 3.973 15.420 1.8693 1.1994 -0.2466 45083TIP3 H2 6149 7.407 3.888 15.296 -0.6213 -0.0706 0.9744 45084TIP3 OH2 6150 6.767 8.813 14.183 0.0327 0.1133 0.3724 45084TIP3 H1 6151 6.678 8.838 14.161 -0.6591 -1.1792 1.6100 45084TIP3 H2 6152 6.821 8.854 14.115 -1.3826 1.7339 0.1663 45085TIP3 OH2 6153 9.677 3.264 3.750 0.3968 -0.0830 -0.0832 45085TIP3 H1 6154 9.704 3.346 3.792 -1.0981 0.6101 -0.4144 45085TIP3 H2 6155 9.615 3.291 3.682 1.8695 -1.2620 -2.0152 45086TIP3 OH2 6156 3.758 8.276 10.320 -0.3621 0.3790 0.1711 45086TIP3 H1 6157 3.692 8.233 10.374 -0.3211 0.3000 0.1581 45086TIP3 H2 6158 3.707 8.330 10.259 -0.3980 0.9476 0.6881 45087TIP3 OH2 6159 6.213 8.599 13.052 0.0301 -0.4291 0.7670 45087TIP3 H1 6160 6.282 8.555 13.002 0.3312 1.6539 -0.7738 45087TIP3 H2 6161 6.250 8.608 13.140 1.4127 -0.1468 0.1880 45088TIP3 OH2 6162 5.325 0.134 4.769 -0.9001 0.0547 -0.3103 45088TIP3 H1 6163 5.288 0.074 4.704 0.4475 -1.1678 0.0038 45088TIP3 H2 6164 5.314 0.090 4.853 1.9567 -0.8241 -0.2706 45089TIP3 OH2 6165 7.023 2.280 2.673 0.1556 -0.6508 0.0437 45089TIP3 H1 6166 6.957 2.216 2.699 -1.9301 0.6944 -1.6021 45089TIP3 H2 6167 7.024 2.343 2.746 1.4525 -1.9086 1.1759 45090TIP3 OH2 6168 4.210 10.691 10.563 -0.0213 0.5829 0.2452 45090TIP3 H1 6169 4.120 10.656 10.566 -0.0753 0.6594 -0.4140 45090TIP3 H2 6170 4.224 10.714 10.471 1.2495 -0.9460 0.0160 45091TIP3 OH2 6171 9.162 2.734 8.870 0.1371 0.5195 0.4282 45091TIP3 H1 6172 9.067 2.746 8.864 0.4187 2.5289 -1.2285 45091TIP3 H2 6173 9.187 2.703 8.784 1.1316 1.3891 0.3900 45092TIP3 OH2 6174 4.799 6.093 1.252 -0.2822 -0.2124 0.3471 45092TIP3 H1 6175 4.890 6.063 1.251 -0.5509 -1.0763 -0.9967 45092TIP3 H2 6176 4.805 6.189 1.247 0.5554 -0.1550 1.9346 45093TIP3 OH2 6177 9.618 0.487 4.363 0.4721 -0.2322 0.0659 45093TIP3 H1 6178 9.644 0.433 4.288 0.3873 1.0274 -0.8930 45093TIP3 H2 6179 9.539 0.532 4.334 1.2765 1.4303 0.3130 45094TIP3 OH2 6180 6.805 0.024 0.776 -0.2293 0.3010 -0.4595 45094TIP3 H1 6181 6.767 0.111 0.767 -0.0358 0.4949 0.5085 45094TIP3 H2 6182 6.855 0.027 0.857 0.2110 -0.5574 -0.6808 45095TIP3 OH2 6183 0.293 9.924 14.038 0.0320 0.2764 0.1172 45095TIP3 H1 6184 0.361 9.862 14.012 0.2651 0.2153 0.8615 45095TIP3 H2 6185 0.239 9.875 14.100 1.7988 1.5854 2.8891 45096TIP3 OH2 6186 11.447 7.112 10.844 0.5827 -0.4045 -0.0987 45096TIP3 H1 6187 11.399 7.031 10.865 0.4127 -0.1771 0.4000 45096TIP3 H2 6188 11.379 7.178 10.834 0.6698 -0.4571 -1.2022 45097TIP3 OH2 6189 10.693 7.356 2.226 0.2828 0.6589 -0.5965 45097TIP3 H1 6190 10.706 7.450 2.217 0.3867 0.5520 -1.6960 45097TIP3 H2 6191 10.638 7.332 2.151 0.4178 -0.1844 -0.4379 45098TIP3 OH2 6192 0.990 7.956 2.135 -0.4867 1.1923 -0.2045 45098TIP3 H1 6193 1.068 7.982 2.086 0.4866 0.7962 1.0857 45098TIP3 H2 6194 0.935 8.035 2.136 -0.9645 0.9757 -2.6351 45099TIP3 OH2 6195 0.725 11.251 14.019 -0.0432 0.2652 -0.7924 45099TIP3 H1 6196 0.665 11.292 14.081 1.2697 2.6900 -1.0304 45099TIP3 H2 6197 0.746 11.166 14.059 -3.0410 -0.3987 -0.4037 45100TIP3 OH2 6198 4.073 7.392 0.932 0.3127 0.1473 0.5901 45100TIP3 H1 6199 4.097 7.405 1.023 0.3139 -1.5951 0.8718 45100TIP3 H2 6200 4.147 7.345 0.894 0.9632 2.1102 -0.7209 45101TIP3 OH2 6201 1.278 9.749 11.952 0.3974 0.0470 -0.4405 45101TIP3 H1 6202 1.252 9.786 12.036 -0.0928 -0.8629 -0.1796 45101TIP3 H2 6203 1.225 9.670 11.942 2.0062 -1.0891 -0.5570 45102TIP3 OH2 6204 4.650 11.186 3.171 -0.5504 -0.1918 0.4187 45102TIP3 H1 6205 4.641 11.260 3.110 1.3497 -0.0939 0.2063 45102TIP3 H2 6206 4.717 11.130 3.131 0.0949 -0.5715 1.9791 45103TIP3 OH2 6207 10.004 7.233 14.017 -0.6526 0.4792 0.0715 45103TIP3 H1 6208 10.020 7.197 13.929 -0.6682 0.8363 -0.0800 45103TIP3 H2 6209 10.041 7.169 14.077 0.1410 0.6543 -0.2283 45104TIP3 OH2 6210 9.089 3.589 2.815 -0.0094 0.0294 -0.4638 45104TIP3 H1 6211 9.143 3.561 2.741 -1.3315 1.2026 -1.9451 45104TIP3 H2 6212 9.145 3.651 2.863 0.8829 -0.7826 -0.4338 45105TIP3 OH2 6213 0.897 9.777 10.620 0.1968 -0.5451 0.1342 45105TIP3 H1 6214 0.853 9.721 10.556 1.7443 -0.5642 -0.9561 45105TIP3 H2 6215 0.902 9.724 10.699 -1.1035 -0.7863 0.0745 45106TIP3 OH2 6216 7.079 10.393 4.655 -0.1473 0.9878 0.4434 45106TIP3 H1 6217 7.010 10.385 4.720 -2.4751 1.0841 -1.8493 45106TIP3 H2 6218 7.098 10.303 4.629 0.6630 0.9589 1.0919 45107TIP3 OH2 6219 0.872 11.050 11.017 -0.0710 0.2631 0.5673 45107TIP3 H1 6220 0.808 11.070 11.085 -2.5155 -0.4688 -1.3412 45107TIP3 H2 6221 0.858 10.957 10.998 -2.1084 1.1408 -3.2591 45108TIP3 OH2 6222 2.548 8.629 10.538 -0.2081 0.3689 0.4306 45108TIP3 H1 6223 2.565 8.548 10.490 0.2410 -0.3737 1.7861 45108TIP3 H2 6224 2.635 8.664 10.557 -0.3359 0.1206 1.5432 45109TIP3 OH2 6225 4.162 9.413 6.435 -0.1761 -0.2270 0.6422 45109TIP3 H1 6226 4.117 9.497 6.426 -0.5766 -0.1698 2.6571 45109TIP3 H2 6227 4.255 9.435 6.428 -0.2333 0.5541 1.8780 45110TIP3 OH2 6228 1.798 2.019 5.359 0.1811 -0.1876 -0.0230 45110TIP3 H1 6229 1.714 2.021 5.406 0.3813 -1.2070 0.3974 45110TIP3 H2 6230 1.860 2.061 5.418 -0.0649 0.8497 -0.4597 45111TIP3 OH2 6231 8.759 1.221 12.174 0.2811 -0.2346 -0.7101 45111TIP3 H1 6232 8.720 1.287 12.230 -0.0783 -0.5161 -0.6283 45111TIP3 H2 6233 8.772 1.266 12.090 -0.9971 -0.3700 -1.0009 45112TIP3 OH2 6234 9.708 2.562 11.179 -0.1508 -0.3773 -0.0042 45112TIP3 H1 6235 9.737 2.649 11.149 -1.6259 0.0701 -0.2340 45112TIP3 H2 6236 9.700 2.571 11.274 -2.9981 0.6811 -0.2460 45113TIP3 OH2 6237 8.145 1.800 0.043 -0.6694 -0.1324 -0.2585 45113TIP3 H1 6238 8.097 1.817 0.124 0.3100 0.5475 0.2022 45113TIP3 H2 6239 8.079 1.805 15.435 -1.1760 1.3676 0.3013 45114TIP3 OH2 6240 7.815 1.075 13.344 -0.1383 -0.0287 0.1896 45114TIP3 H1 6241 7.745 1.020 13.378 0.3702 -0.2325 0.9367 45114TIP3 H2 6242 7.851 1.026 13.270 -0.0716 -0.4349 0.4872 45115TIP3 OH2 6243 11.187 0.160 13.083 0.5991 0.3023 -0.2109 45115TIP3 H1 6244 11.172 0.246 13.045 -0.7672 1.4068 2.5569 45115TIP3 H2 6245 11.122 0.153 13.153 1.8247 -2.2519 0.7998 45116TIP3 OH2 6246 4.711 9.339 11.500 -0.0540 0.7969 -0.6821 45116TIP3 H1 6247 4.709 9.359 11.406 -3.0633 -1.0292 -1.1374 45116TIP3 H2 6248 4.758 9.256 11.506 -0.1831 0.7266 -0.6358 45117TIP3 OH2 6249 6.953 5.676 1.526 -0.6719 -0.5422 -0.2773 45117TIP3 H1 6250 6.999 5.713 1.601 -0.9393 -0.1745 -0.2912 45117TIP3 H2 6251 6.860 5.693 1.544 -0.6605 0.7732 -1.3213 45118TIP3 OH2 6252 7.601 0.087 0.380 0.5827 0.5503 -0.3055 45118TIP3 H1 6253 7.693 0.067 0.397 0.9422 1.2802 -1.3074 45118TIP3 H2 6254 7.570 0.129 0.461 0.7791 -0.7529 0.4836 45119TIP3 OH2 6255 3.772 2.384 15.051 0.0853 -0.7659 -0.2554 45119TIP3 H1 6256 3.741 2.458 14.999 1.4156 1.7974 2.2755 45119TIP3 H2 6257 3.867 2.390 15.047 0.2173 -1.8971 0.6098 45120TIP3 OH2 6258 6.219 9.121 15.024 -0.1839 0.5766 0.2353 45120TIP3 H1 6259 6.215 9.107 14.930 -1.8947 2.7639 -0.1120 45120TIP3 H2 6260 6.193 9.038 15.062 -1.0726 0.1220 -1.2866 45121TIP3 OH2 6261 6.100 4.852 4.237 0.2780 0.2179 -0.2117 45121TIP3 H1 6262 6.053 4.928 4.205 0.5510 0.2208 -0.6080 45121TIP3 H2 6263 6.043 4.815 4.305 0.4052 1.1104 0.3984 45122TIP3 OH2 6264 0.229 7.310 11.566 0.5366 0.5524 -0.1096 45122TIP3 H1 6265 0.207 7.321 11.659 -0.6215 0.9195 -0.4087 45122TIP3 H2 6266 0.319 7.341 11.560 0.4885 0.9393 0.8245 45123TIP3 OH2 6267 0.481 1.850 5.533 0.1366 -0.3709 0.1677 45123TIP3 H1 6268 0.534 1.916 5.488 -0.7298 -1.1151 -2.0414 45123TIP3 H2 6269 0.404 1.897 5.564 0.0836 -0.1160 -0.3555 45124TIP3 OH2 6270 10.477 3.760 2.721 -0.2712 0.3620 -0.0047 45124TIP3 H1 6271 10.429 3.824 2.773 0.7424 -0.4504 2.0815 45124TIP3 H2 6272 10.438 3.676 2.746 2.3636 -0.3854 2.1713 45125TIP3 OH2 6273 0.171 2.505 2.589 0.1252 0.2510 0.0022 45125TIP3 H1 6274 0.158 2.493 2.495 -1.5392 0.7787 0.1244 45125TIP3 H2 6275 0.127 2.430 2.629 -0.4474 0.7785 0.3837 45126TIP3 OH2 6276 10.578 7.861 15.304 0.3268 0.0144 -0.3307 45126TIP3 H1 6277 10.549 7.831 15.217 -0.2355 1.2434 -0.5898 45126TIP3 H2 6278 10.656 7.809 15.322 -0.5851 -1.5729 -0.7554 45127TIP3 OH2 6279 1.394 5.212 11.124 -0.1241 -0.1608 -0.0384 45127TIP3 H1 6280 1.332 5.274 11.086 -0.9958 -0.2043 1.2671 45127TIP3 H2 6281 1.435 5.170 11.048 1.5050 2.9318 -1.0219 45128TIP3 OH2 6282 3.651 2.143 14.481 -0.0292 0.5247 -0.6992 45128TIP3 H1 6283 3.558 2.123 14.471 0.1511 -0.2585 -0.9143 45128TIP3 H2 6284 3.694 2.091 14.413 0.6031 0.5362 -0.3156 45129TIP3 OH2 6285 7.412 11.139 3.092 -0.6066 -0.4450 -0.5702 45129TIP3 H1 6286 7.335 11.106 3.138 -0.2103 -0.7312 -0.1025 45129TIP3 H2 6287 7.378 11.206 3.034 -0.7758 2.2851 2.4147 45130TIP3 OH2 6288 5.670 0.665 4.208 0.1963 0.3355 0.3233 45130TIP3 H1 6289 5.706 0.576 4.204 -0.8327 -0.0552 -1.5517 45130TIP3 H2 6290 5.640 0.674 4.299 2.5465 -0.2641 1.2297 45131TIP3 OH2 6291 11.401 11.603 2.159 -0.5441 -0.0550 0.2112 45131TIP3 H1 6292 11.472 11.547 2.191 -1.7552 -1.9292 -0.2482 45131TIP3 H2 6293 11.323 11.571 2.203 -1.1804 1.8368 0.5489 45132TIP3 OH2 6294 7.412 4.126 3.215 0.0748 -0.1466 0.0545 45132TIP3 H1 6295 7.411 4.072 3.135 0.3440 -2.1292 1.3106 45132TIP3 H2 6296 7.502 4.156 3.223 -0.2204 1.1186 -1.0098 45133TIP3 OH2 6297 8.643 0.969 2.620 -0.0495 0.0620 -0.3414 45133TIP3 H1 6298 8.590 0.963 2.541 0.4037 -0.4516 -0.6145 45133TIP3 H2 6299 8.685 0.883 2.627 -3.0948 -1.4063 2.6630 45134TIP3 OH2 6300 1.747 10.469 4.037 0.4905 -0.3713 0.4419 45134TIP3 H1 6301 1.700 10.432 3.962 0.1747 1.3195 -0.2539 45134TIP3 H2 6302 1.679 10.486 4.102 0.8444 -2.3829 1.3885 45135TIP3 OH2 6303 9.991 5.052 10.070 0.2577 -0.0612 -0.4379 45135TIP3 H1 6304 9.924 4.984 10.060 0.9748 -0.9320 0.4360 45135TIP3 H2 6305 10.034 5.056 9.985 0.7151 -1.2762 -0.2797 45136TIP3 OH2 6306 2.879 2.120 1.053 0.4180 0.1817 1.1693 45136TIP3 H1 6307 2.830 2.202 1.046 0.2546 0.0972 1.2893 45136TIP3 H2 6308 2.857 2.088 1.141 0.3815 -0.0515 1.0746 45137TIP3 OH2 6309 11.661 1.591 0.004 -0.0261 0.1108 -0.0068 45137TIP3 H1 6310 11.724 1.625 15.401 -0.2229 -2.9498 -2.0387 45137TIP3 H2 6311 11.712 1.530 0.057 -0.9885 -1.6213 -1.0092 45138TIP3 OH2 6312 9.080 2.558 13.337 -0.1649 -0.1725 0.0966 45138TIP3 H1 6313 9.025 2.626 13.299 -0.3938 -0.9879 -1.1067 45138TIP3 H2 6314 9.034 2.476 13.315 0.5898 -0.7604 0.6757 45139TIP3 OH2 6315 10.902 2.777 15.459 0.3892 -0.0134 0.2404 45139TIP3 H1 6316 10.977 2.749 0.051 -0.3121 1.7779 2.3041 45139TIP3 H2 6317 10.828 2.728 0.033 -0.2059 1.6941 1.5249 45140TIP3 OH2 6318 1.904 5.844 3.853 0.5226 -0.1238 0.4048 45140TIP3 H1 6319 1.820 5.882 3.880 0.8957 -0.1075 1.5912 45140TIP3 H2 6320 1.898 5.838 3.757 -1.2817 -1.1719 0.5376 45141TIP3 OH2 6321 9.509 4.752 13.270 -0.1681 -0.1603 -0.3229 45141TIP3 H1 6322 9.475 4.703 13.345 -0.3408 0.8662 0.2906 45141TIP3 H2 6323 9.574 4.694 13.231 -0.9823 -1.2269 -0.1434 45142TIP3 OH2 6324 4.010 8.583 1.148 0.0967 0.1455 0.0906 45142TIP3 H1 6325 4.039 8.497 1.180 -0.7808 -0.3282 -0.3432 45142TIP3 H2 6326 4.028 8.579 1.054 -1.0797 -0.0515 -0.1415 45143TIP3 OH2 6327 11.053 3.206 15.352 -0.4353 -0.3070 -0.8407 45143TIP3 H1 6328 10.988 3.276 15.351 -1.0828 -0.8832 -2.6771 45143TIP3 H2 6329 11.032 3.154 15.429 0.6664 1.9964 1.1691 45144TIP3 OH2 6330 6.399 1.540 0.314 -0.1921 0.3719 -0.7180 45144TIP3 H1 6331 6.446 1.458 0.331 -0.3542 0.1820 -1.1925 45144TIP3 H2 6332 6.341 1.550 0.390 0.8563 0.7906 0.0613 45145TIP3 OH2 6333 1.744 3.057 4.558 0.2839 0.0534 -0.6215 45145TIP3 H1 6334 1.656 3.023 4.571 0.0887 0.6086 -0.4856 45145TIP3 H2 6335 1.794 2.981 4.527 -0.5906 0.0747 -2.1883 45146TIP3 OH2 6336 7.821 3.977 14.989 -0.4723 -0.5079 0.0869 45146TIP3 H1 6337 7.815 4.065 15.026 0.6482 0.3984 -1.6984 45146TIP3 H2 6338 7.757 3.976 14.918 -0.4173 -1.1114 0.0388 45147TIP3 OH2 6339 5.934 2.648 0.887 0.2759 -0.3975 0.5675 45147TIP3 H1 6340 5.982 2.718 0.932 0.8138 0.3558 -1.0881 45147TIP3 H2 6341 5.972 2.567 0.920 -0.7113 0.0141 2.9259 45148TIP3 OH2 6342 6.738 4.482 1.939 0.2056 0.2019 -0.6125 45148TIP3 H1 6343 6.802 4.553 1.949 0.6764 0.1330 -2.6861 45148TIP3 H2 6344 6.657 4.526 1.912 -0.1717 0.1440 0.4083 45149TIP3 OH2 6345 3.122 8.808 0.991 -0.5253 0.2919 -0.6254 45149TIP3 H1 6346 3.070 8.866 0.936 -0.6632 0.1682 -0.6283 45149TIP3 H2 6347 3.193 8.862 1.024 0.0694 0.1503 -1.6387 45150TIP3 OH2 6348 3.385 7.414 10.181 0.4096 -0.0996 -0.3352 45150TIP3 H1 6349 3.362 7.328 10.144 1.7634 -0.6285 -0.0050 45150TIP3 H2 6350 3.439 7.393 10.257 0.5163 1.0557 -0.0768 45151TIP3 OH2 6351 9.251 1.896 15.346 0.6368 0.0947 -0.6012 45151TIP3 H1 6352 9.246 1.801 15.330 0.7995 0.2041 -1.3427 45151TIP3 H2 6353 9.215 1.935 15.266 0.0328 0.6573 -0.0702 45152TIP3 OH2 6354 10.525 6.913 3.039 0.8972 -0.4428 0.8074 45152TIP3 H1 6355 10.575 6.862 2.975 1.1639 -0.2468 0.8579 45152TIP3 H2 6356 10.510 6.852 3.112 -0.4484 -1.0487 0.0638 45153TIP3 OH2 6357 10.691 0.183 4.703 0.3399 -0.2920 -0.1100 45153TIP3 H1 6358 10.620 0.242 4.730 0.4049 -0.7934 1.2484 45153TIP3 H2 6359 10.747 0.177 4.780 2.1291 0.4484 -1.2939 45154TIP3 OH2 6360 2.326 10.575 12.452 0.0427 -0.4833 -0.3348 45154TIP3 H1 6361 2.387 10.518 12.498 0.2040 -1.4497 -1.6928 45154TIP3 H2 6362 2.312 10.648 12.512 0.5719 -1.4779 1.0480 45155TIP3 OH2 6363 8.480 2.593 14.667 -0.0974 0.1396 -0.1072 45155TIP3 H1 6364 8.461 2.535 14.593 -0.4977 -0.4766 0.4771 45155TIP3 H2 6365 8.521 2.537 14.732 -1.2928 0.3083 0.8246 45156TIP3 OH2 6366 2.524 1.046 2.448 -0.1812 -0.7147 0.0352 45156TIP3 H1 6367 2.619 1.041 2.448 -0.2625 -2.8454 0.3959 45156TIP3 H2 6368 2.502 1.079 2.361 0.8205 -2.0802 -0.7672 45157TIP3 OH2 6369 4.400 10.315 11.837 0.2297 0.7257 -0.0221 45157TIP3 H1 6370 4.356 10.350 11.760 -1.5024 -3.5512 -1.2757 45157TIP3 H2 6371 4.331 10.306 11.903 0.3109 -1.0093 -0.1074 45158TIP3 OH2 6372 0.539 2.718 13.274 0.4432 -0.4298 -0.6072 45158TIP3 H1 6373 0.619 2.714 13.221 0.2595 -1.3665 -0.8335 45158TIP3 H2 6374 0.510 2.627 13.279 -0.2992 -0.1641 -0.0475 45159TIP3 OH2 6375 12.051 8.473 5.791 0.3997 -0.4340 0.2418 45159TIP3 H1 6376 11.958 8.493 5.779 0.2062 -1.4451 -0.1545 45159TIP3 H2 6377 12.051 8.391 5.842 1.1020 0.1122 1.1440 45160TIP3 OH2 6378 11.141 1.159 13.946 0.1177 -0.9985 0.3642 45160TIP3 H1 6379 11.152 1.232 14.007 0.8265 -1.6798 1.0736 45160TIP3 H2 6380 11.088 1.096 13.995 -0.1276 -1.1473 -0.0902 45161TIP3 OH2 6381 6.103 11.710 10.536 0.2095 0.0706 -0.1117 45161TIP3 H1 6382 6.191 11.744 10.521 -0.4695 0.7659 -2.9992 45161TIP3 H2 6383 6.108 11.619 10.508 -0.2907 0.4980 -1.6673 45162TIP3 OH2 6384 4.666 8.225 11.348 0.0798 -0.0993 -0.3637 45162TIP3 H1 6385 4.724 8.293 11.314 -1.5788 1.1044 -0.9146 45162TIP3 H2 6386 4.596 8.273 11.393 0.1049 -1.5413 1.3287 45163TIP3 OH2 6387 5.891 8.588 13.309 0.0755 -0.3839 -0.4303 45163TIP3 H1 6388 5.826 8.519 13.307 -1.5776 1.0770 0.2741 45163TIP3 H2 6389 5.904 8.612 13.217 -0.2306 -0.8109 -0.5841 45164TIP3 OH2 6390 1.627 8.032 0.565 0.8057 0.4479 0.4072 45164TIP3 H1 6391 1.569 8.108 0.555 0.8225 0.4688 0.4624 45164TIP3 H2 6392 1.571 7.956 0.548 1.6897 0.5261 -4.1600 45165TIP3 OH2 6393 10.038 10.928 14.873 0.1892 0.2290 -0.4282 45165TIP3 H1 6394 10.077 10.992 14.813 1.0361 0.4386 0.3407 45165TIP3 H2 6395 10.089 10.935 14.953 -0.5042 -0.5373 0.0959 45166TIP3 OH2 6396 5.137 9.286 13.178 -0.3071 0.0591 -0.4292 45166TIP3 H1 6397 5.161 9.273 13.269 1.8358 0.5296 -0.8802 45166TIP3 H2 6398 5.057 9.235 13.166 0.0518 -0.9882 1.3866 45167TIP3 OH2 6399 4.102 11.780 3.718 0.2476 -0.2866 0.2212 45167TIP3 H1 6400 4.084 11.719 3.790 -1.6107 0.6435 0.5953 45167TIP3 H2 6401 4.145 11.855 3.761 0.6004 -0.4103 0.0910 45168TIP3 OH2 6402 2.406 10.670 10.953 -0.6421 -0.2536 -0.2125 45168TIP3 H1 6403 2.421 10.576 10.948 -0.2928 -0.1464 -1.4832 45168TIP3 H2 6404 2.487 10.709 10.918 -0.9997 0.5045 -0.2163 45169TIP3 OH2 6405 9.098 1.963 10.491 -0.4928 -0.5045 0.2734 45169TIP3 H1 6406 9.094 1.992 10.582 -0.9713 -0.0683 0.1225 45169TIP3 H2 6407 9.130 2.039 10.442 0.1022 -0.8485 0.1219 45170TIP3 OH2 6408 7.819 2.396 0.571 0.0853 -0.3769 0.1801 45170TIP3 H1 6409 7.812 2.472 0.629 -1.1977 0.3968 -0.9269 45170TIP3 H2 6410 7.856 2.430 0.490 -1.5457 -0.6382 -0.7378 45171TIP3 OH2 6411 5.232 1.304 2.706 -0.1632 -0.3850 0.2895 45171TIP3 H1 6412 5.299 1.238 2.693 0.4000 0.2193 0.0537 45171TIP3 H2 6413 5.226 1.314 2.801 -1.4239 -1.9273 0.4198 45172TIP3 OH2 6414 8.538 3.857 10.954 0.4781 -0.4279 0.0123 45172TIP3 H1 6415 8.470 3.922 10.937 -1.4356 -2.1750 0.4907 45172TIP3 H2 6416 8.617 3.908 10.969 -0.7424 1.7235 -0.3921 45173TIP3 OH2 6417 3.726 5.649 13.092 0.4098 0.9914 0.2824 45173TIP3 H1 6418 3.803 5.613 13.048 0.0624 1.3690 -0.6457 45173TIP3 H2 6419 3.751 5.739 13.114 -0.8680 2.3170 -3.0556 45174TIP3 OH2 6420 6.889 4.251 4.789 -0.0747 -0.0291 -0.4128 45174TIP3 H1 6421 6.966 4.307 4.790 0.3062 -0.5244 1.4330 45174TIP3 H2 6422 6.919 4.168 4.827 -1.2209 -0.6470 -0.8038 45175TIP3 OH2 6423 7.319 6.654 0.752 0.0542 0.0886 0.6762 45175TIP3 H1 6424 7.248 6.675 0.691 0.3604 1.3645 0.7174 45175TIP3 H2 6425 7.356 6.740 0.775 3.2794 -0.5700 -1.3321 45176TIP3 OH2 6426 7.046 10.261 1.422 0.5022 0.4714 -0.0091 45176TIP3 H1 6427 7.005 10.213 1.494 -1.6344 -0.2520 -1.6106 45176TIP3 H2 6428 7.112 10.200 1.388 -0.7716 -0.5539 -0.7225 45177TIP3 OH2 6429 5.547 0.027 2.739 -0.1333 0.1808 0.3636 45177TIP3 H1 6430 5.494 0.088 2.790 0.3004 0.8276 0.0696 45177TIP3 H2 6431 5.510 0.032 2.651 -0.8644 -0.9105 0.5908 45178TIP3 OH2 6432 2.758 1.730 12.940 0.0037 -0.5658 0.2439 45178TIP3 H1 6433 2.794 1.737 13.029 -0.5806 -1.9582 0.6255 45178TIP3 H2 6434 2.755 1.820 12.908 0.6187 -0.0773 1.4769 45179TIP3 OH2 6435 3.931 3.131 0.967 0.0606 -0.0029 -0.1630 45179TIP3 H1 6436 3.867 3.061 0.979 1.5026 -1.9097 -2.6596 45179TIP3 H2 6437 3.923 3.156 0.875 0.5632 2.1905 0.3293 45180TIP3 OH2 6438 9.318 5.686 13.223 0.6137 0.0166 -0.0564 45180TIP3 H1 6439 9.398 5.646 13.190 0.8118 0.0051 0.4261 45180TIP3 H2 6440 9.343 5.723 13.308 0.2169 0.4010 -0.1002 45181TIP3 OH2 6441 5.055 0.174 3.627 -0.0061 0.0755 -0.1164 45181TIP3 H1 6442 5.063 0.081 3.607 0.7659 0.1385 -0.1245 45181TIP3 H2 6443 5.032 0.177 3.719 -0.4773 -0.1339 -0.2248 45182TIP3 OH2 6444 3.377 0.808 5.216 -0.0107 0.3030 0.1951 45182TIP3 H1 6445 3.442 0.842 5.155 -0.3529 1.2106 0.3143 45182TIP3 H2 6446 3.421 0.810 5.301 -0.5624 2.1142 0.4880 45183TIP3 OH2 6447 2.792 7.653 4.543 0.7248 0.1518 0.2033 45183TIP3 H1 6448 2.705 7.692 4.534 1.2274 1.5256 0.9085 45183TIP3 H2 6449 2.785 7.600 4.623 0.9767 1.6233 1.2365 45184TIP3 OH2 6450 10.371 10.670 0.174 -0.1349 -0.0013 0.0606 45184TIP3 H1 6451 10.354 10.578 0.192 -0.3313 0.1549 0.6809 45184TIP3 H2 6452 10.289 10.714 0.194 0.6296 0.6143 2.0062 45185TIP3 OH2 6453 7.440 11.859 1.122 -0.1052 0.2460 0.0915 45185TIP3 H1 6454 7.346 11.858 1.105 -0.1193 0.1022 0.1784 45185TIP3 H2 6455 7.467 11.768 1.110 -0.0041 0.2607 0.2156 45186TIP3 OH2 6456 7.131 9.745 11.671 -0.2939 0.5570 0.6985 45186TIP3 H1 6457 7.068 9.813 11.650 -1.5964 -0.1596 2.1004 45186TIP3 H2 6458 7.106 9.714 11.759 1.0993 -0.7661 0.6886 45187TIP3 OH2 6459 7.835 5.211 3.134 -0.4544 0.0028 0.6934 45187TIP3 H1 6460 7.743 5.224 3.111 -0.5652 0.1080 1.1912 45187TIP3 H2 6461 7.833 5.181 3.225 0.1319 2.6324 1.6594 45188TIP3 OH2 6462 9.122 11.014 11.838 -0.0438 -0.3512 -0.1130 45188TIP3 H1 6463 9.101 11.049 11.925 -2.0470 -0.0350 -0.6776 45188TIP3 H2 6464 9.055 11.051 11.780 0.1253 -2.0203 -1.4657 45189TIP3 OH2 6465 2.717 9.181 10.330 0.3141 0.1601 0.3383 45189TIP3 H1 6466 2.794 9.133 10.298 2.1687 1.9848 1.7832 45189TIP3 H2 6467 2.705 9.252 10.267 0.6208 0.6131 0.7831 45190TIP3 OH2 6468 0.182 10.139 3.145 0.1094 0.2045 0.1474 45190TIP3 H1 6469 0.271 10.103 3.143 0.2916 0.6273 0.4100 45190TIP3 H2 6470 0.172 10.172 3.234 -0.4993 -0.2986 0.2725 45191TIP3 OH2 6471 7.037 1.200 4.574 -0.1665 0.4784 0.5413 45191TIP3 H1 6472 6.948 1.207 4.540 -0.6493 -0.7572 1.4779 45191TIP3 H2 6473 7.033 1.238 4.661 -0.4842 -2.0394 1.7001 45192TIP3 OH2 6474 4.073 1.588 9.963 0.0220 0.0634 -0.0426 45192TIP3 H1 6475 4.110 1.642 10.033 -0.7946 0.1388 0.3297 45192TIP3 H2 6476 4.119 1.618 9.884 -0.4156 1.3265 0.1536 45193TIP3 OH2 6477 3.836 0.118 13.528 0.2565 -0.2090 -0.1287 45193TIP3 H1 6478 3.785 0.077 13.599 0.5299 -0.6744 -0.1922 45193TIP3 H2 6479 3.905 0.054 13.509 -1.8484 -1.8265 -3.2452 45194TIP3 OH2 6480 8.249 9.904 3.643 -0.0812 -0.2249 0.4503 45194TIP3 H1 6481 8.262 9.852 3.722 1.2128 0.1391 0.5027 45194TIP3 H2 6482 8.204 9.845 3.582 1.1748 -1.3585 0.5724 45195TIP3 OH2 6483 10.048 1.920 3.542 0.7288 -0.0936 -0.6021 45195TIP3 H1 6484 10.138 1.949 3.530 0.6385 1.7785 2.1857 45195TIP3 H2 6485 10.039 1.908 3.637 -2.2958 1.1737 -0.6098 45196TIP3 OH2 6486 9.236 1.915 11.499 0.6811 0.3499 -0.0343 45196TIP3 H1 6487 9.250 1.913 11.594 0.1985 0.5366 0.0433 45196TIP3 H2 6488 9.297 1.981 11.467 0.9052 0.2268 0.1350 45197TIP3 OH2 6489 5.920 1.217 4.103 -0.4431 0.0339 -0.0072 45197TIP3 H1 6490 5.958 1.132 4.122 0.1799 0.8070 2.6766 45197TIP3 H2 6491 5.919 1.223 4.008 0.7842 -2.3728 -0.2314 45198TIP3 OH2 6492 6.454 2.726 2.080 -0.1914 -0.3720 -0.4088 45198TIP3 H1 6493 6.382 2.749 2.022 -0.7804 -0.1648 0.3854 45198TIP3 H2 6494 6.421 2.650 2.129 0.7155 -1.2408 -1.1168 45199TIP3 OH2 6495 6.375 5.446 11.467 0.7310 -0.0313 -0.6500 45199TIP3 H1 6496 6.281 5.448 11.483 0.4449 -0.6048 -2.1137 45199TIP3 H2 6497 6.399 5.538 11.454 0.5505 0.2047 0.5643 45200TIP3 OH2 6498 5.008 7.199 12.668 -0.1180 0.0393 -0.1999 45200TIP3 H1 6499 5.006 7.166 12.758 0.6186 -1.5981 -0.7443 45200TIP3 H2 6500 4.938 7.263 12.664 -0.9119 -0.6990 1.2285 45201TIP3 OH2 6501 10.960 4.881 14.899 0.4960 -0.0389 -0.5630 45201TIP3 H1 6502 10.979 4.956 14.955 0.3877 -0.0534 -0.5080 45201TIP3 H2 6503 10.989 4.909 14.812 -0.2601 0.3620 -0.6931 45202TIP3 OH2 6504 5.940 11.610 10.986 0.3264 -0.4309 -0.5660 45202TIP3 H1 6505 6.004 11.656 11.039 1.4040 -0.5364 -1.7217 45202TIP3 H2 6506 5.862 11.666 10.989 0.2992 -0.5014 1.1797 45203TIP3 OH2 6507 9.241 8.587 6.246 0.3631 -0.0015 0.4677 45203TIP3 H1 6508 9.278 8.576 6.334 1.7075 -0.7734 -0.1612 45203TIP3 H2 6509 9.243 8.499 6.208 -0.2784 0.3106 -0.3119 45204TIP3 OH2 6510 2.957 1.353 5.384 0.9520 -0.9712 0.4124 45204TIP3 H1 6511 2.879 1.402 5.358 0.7528 -1.7005 -0.4061 45204TIP3 H2 6512 2.922 1.276 5.429 1.2396 -0.7199 1.0704 45205TIP3 OH2 6513 11.865 4.388 3.911 0.1204 -0.2643 0.3275 45205TIP3 H1 6514 11.886 4.345 3.994 -1.0414 0.3809 0.9916 45205TIP3 H2 6515 11.807 4.326 3.867 -2.7344 1.0768 1.9148 45206TIP3 OH2 6516 4.284 7.659 4.027 0.5807 -0.1535 -0.2140 45206TIP3 H1 6517 4.212 7.596 4.029 -0.7820 1.3421 1.4955 45206TIP3 H2 6518 4.347 7.624 4.091 0.7650 -0.7600 -0.7133 45207TIP3 OH2 6519 2.920 9.429 11.742 0.4024 -0.1411 0.4426 45207TIP3 H1 6520 2.939 9.454 11.833 1.3996 0.5043 0.0830 45207TIP3 H2 6521 2.906 9.513 11.697 -0.5105 -0.4782 0.0842 45208TIP3 OH2 6522 11.600 9.832 9.660 -0.5781 -0.2302 0.4663 45208TIP3 H1 6523 11.595 9.813 9.566 0.4751 -0.3936 0.4329 45208TIP3 H2 6524 11.644 9.916 9.665 -0.4585 -0.3137 0.8271 45209TIP3 OH2 6525 0.965 8.604 2.268 0.1318 0.1273 0.2587 45209TIP3 H1 6526 0.912 8.535 2.227 -0.0477 0.3065 0.1849 45209TIP3 H2 6527 1.033 8.557 2.317 0.3319 -0.0915 -0.2244 45210TIP3 OH2 6528 5.721 5.325 15.002 -0.3384 -0.1742 -0.0218 45210TIP3 H1 6529 5.807 5.354 14.972 -1.1186 1.2503 -1.0432 45210TIP3 H2 6530 5.734 5.301 15.094 0.7569 2.0035 0.4676 45211TIP3 OH2 6531 10.006 6.102 13.910 0.0723 -0.6172 0.4017 45211TIP3 H1 6532 10.021 6.029 13.971 -0.2039 -1.6089 -0.6722 45211TIP3 H2 6533 10.051 6.176 13.950 -1.6915 -0.7163 2.7748 45212TIP3 OH2 6534 8.926 11.459 4.099 -0.2590 -0.2873 -0.1497 45212TIP3 H1 6535 9.011 11.501 4.113 -0.5319 0.8549 -1.6746 45212TIP3 H2 6536 8.907 11.417 4.183 2.1038 -1.1730 0.0333 45213TIP3 OH2 6537 8.765 3.826 3.263 -0.4520 -0.5998 -0.0456 45213TIP3 H1 6538 8.764 3.797 3.354 -1.1244 1.7064 0.7694 45213TIP3 H2 6539 8.737 3.750 3.213 -0.8881 -1.6947 1.7687 45214TIP3 OH2 6540 9.666 3.878 15.016 0.2205 -0.3294 -0.2432 45214TIP3 H1 6541 9.634 3.926 15.092 -0.2831 -0.1479 -0.5667 45214TIP3 H2 6542 9.757 3.858 15.037 0.0380 -0.4362 0.4826 45215TIP3 OH2 6543 11.863 3.328 6.568 -0.0066 0.1507 0.2391 45215TIP3 H1 6544 11.886 3.379 6.490 -1.4124 -0.2841 -0.4933 45215TIP3 H2 6545 11.886 3.384 6.641 -1.0677 1.6787 -0.5400 45216TIP3 OH2 6546 4.464 7.984 11.987 -0.1812 0.3372 -0.4737 45216TIP3 H1 6547 4.452 8.078 11.969 -0.2774 0.3932 -0.1216 45216TIP3 H2 6548 4.380 7.955 12.022 -0.0058 0.2193 -0.1522 45217TIP3 OH2 6549 11.818 10.318 14.443 0.3731 -0.1500 0.1635 45217TIP3 H1 6550 11.892 10.259 14.459 0.7230 0.4336 0.7196 45217TIP3 H2 6551 11.811 10.371 14.523 -0.0455 0.4493 -0.2616 45218TIP3 OH2 6552 3.748 10.586 2.339 0.0538 -0.4866 -0.5618 45218TIP3 H1 6553 3.827 10.547 2.376 0.3106 -0.2571 -0.8668 45218TIP3 H2 6554 3.692 10.511 2.318 0.3680 -0.6698 -0.7475 45219TIP3 OH2 6555 3.893 8.820 3.826 -0.3610 -0.1214 0.0591 45219TIP3 H1 6556 3.865 8.799 3.736 -0.3202 -0.6507 0.1683 45219TIP3 H2 6557 3.844 8.899 3.848 -1.7690 -1.0193 0.2393 45220TIP3 OH2 6558 4.018 9.482 5.870 0.2730 -0.1279 0.3242 45220TIP3 H1 6559 4.021 9.539 5.794 0.4606 -1.4180 -0.6720 45220TIP3 H2 6560 4.081 9.519 5.932 -1.1094 1.9252 0.6093 45221TIP3 OH2 6561 0.310 3.162 0.646 -0.4750 0.3086 0.3628 45221TIP3 H1 6562 0.321 3.155 0.551 -0.7676 0.9937 0.2779 45221TIP3 H2 6563 0.296 3.072 0.675 2.1172 -0.2913 0.0775 45222TIP3 OH2 6564 0.251 1.594 4.041 0.0777 -0.0419 -0.6029 45222TIP3 H1 6565 0.292 1.667 3.994 -0.8052 -0.8604 -2.8118 45222TIP3 H2 6566 0.295 1.516 4.006 0.1752 -0.6445 0.8199 45223TIP3 OH2 6567 5.218 0.785 4.906 0.5674 -0.3201 0.3911 45223TIP3 H1 6568 5.232 0.814 4.996 1.4436 -0.0798 0.1865 45223TIP3 H2 6569 5.300 0.742 4.882 0.3251 -0.4154 -0.2829 45224TIP3 OH2 6570 7.584 0.534 2.966 -0.1740 -0.1305 0.1144 45224TIP3 H1 6571 7.543 0.450 2.985 -0.8769 0.1181 -0.2730 45224TIP3 H2 6572 7.529 0.573 2.899 1.3181 -0.2601 -1.2381 45225TIP3 OH2 6573 6.190 9.990 0.530 0.0326 -0.6089 -0.2651 45225TIP3 H1 6574 6.184 9.963 0.439 -0.1509 -2.8543 0.3396 45225TIP3 H2 6575 6.111 10.041 0.546 -0.6127 -1.3503 -1.0251 45226TIP3 OH2 6576 8.378 2.393 11.785 0.1981 -0.1794 0.0102 45226TIP3 H1 6577 8.453 2.389 11.726 1.1872 -0.0778 1.2087 45226TIP3 H2 6578 8.407 2.344 11.863 -1.3219 -0.9220 0.1367 45227TIP3 OH2 6579 6.493 9.122 13.256 0.1825 -0.0435 0.1797 45227TIP3 H1 6580 6.435 9.177 13.203 0.1461 0.2149 0.4854 45227TIP3 H2 6581 6.468 9.033 13.233 -0.5289 0.0612 0.5063 45228TIP3 OH2 6582 2.827 11.479 4.863 0.2964 0.0589 -0.1668 45228TIP3 H1 6583 2.885 11.407 4.891 0.3270 -0.1579 -0.7804 45228TIP3 H2 6584 2.805 11.524 4.945 0.8015 -0.2554 0.1524 45229TIP3 OH2 6585 6.847 12.035 11.542 -0.1697 0.1923 -0.1945 45229TIP3 H1 6586 6.830 11.992 11.458 -0.1056 -0.3743 0.0785 45229TIP3 H2 6587 6.912 12.103 11.522 0.4063 -0.4335 -0.4669 45230TIP3 OH2 6588 4.598 5.715 4.915 0.0321 -0.1404 0.0315 45230TIP3 H1 6589 4.549 5.705 4.834 -0.5199 -1.4875 0.4905 45230TIP3 H2 6590 4.689 5.710 4.889 -0.0653 1.3994 -0.7166 45231TIP3 OH2 6591 7.666 7.926 10.710 -0.1556 -0.4708 -0.4562 45231TIP3 H1 6592 7.652 8.019 10.727 1.3083 -0.3612 0.2812 45231TIP3 H2 6593 7.630 7.881 10.787 2.1941 -0.2602 0.8665 45232TIP3 OH2 6594 0.064 11.971 13.809 -0.1822 -0.0796 -0.6685 45232TIP3 H1 6595 0.008 12.022 13.750 1.2612 0.2824 -1.7879 45232TIP3 H2 6596 0.150 12.013 13.802 0.4329 -1.1149 0.3764 45233TIP3 OH2 6597 8.509 8.963 12.479 0.0843 0.1321 0.6965 45233TIP3 H1 6598 8.594 8.992 12.447 -1.2444 0.9293 -2.5467 45233TIP3 H2 6599 8.489 8.884 12.428 -0.6015 -0.8010 2.3329 45234TIP3 OH2 6600 0.792 3.948 12.147 -1.1288 -0.7074 -0.3992 45234TIP3 H1 6601 0.711 3.938 12.097 -2.5471 2.2841 1.0740 45234TIP3 H2 6602 0.765 3.986 12.230 1.9808 3.7859 -1.1090 45235TIP3 OH2 6603 10.015 3.935 3.248 0.2945 0.4802 -0.4800 45235TIP3 H1 6604 9.968 3.851 3.244 1.6765 -0.4698 1.5331 45235TIP3 H2 6605 9.965 3.993 3.191 -0.0673 -1.9998 -2.8919 45236TIP3 OH2 6606 10.280 8.861 1.125 0.1755 -0.4813 -0.2445 45236TIP3 H1 6607 10.241 8.911 1.197 0.2514 0.8438 -1.0780 45236TIP3 H2 6608 10.220 8.874 1.052 -0.1231 -2.1612 -0.3392 45237TIP3 OH2 6609 4.356 9.273 15.358 0.1028 -0.2997 -0.0685 45237TIP3 H1 6610 4.385 9.182 15.360 0.5299 -0.2439 -2.1150 45237TIP3 H2 6611 4.333 9.290 15.266 -1.2351 1.2763 0.4926 45238TIP3 OH2 6612 2.059 7.401 11.790 0.2914 0.2671 1.0077 45238TIP3 H1 6613 2.103 7.317 11.798 -0.7186 -0.1224 2.9870 45238TIP3 H2 6614 2.129 7.466 11.797 0.9586 -0.3671 0.3791 45239TIP3 OH2 6615 4.439 2.042 14.475 0.2008 -0.2695 0.5646 45239TIP3 H1 6616 4.411 1.984 14.404 -0.7944 1.3389 -0.4224 45239TIP3 H2 6617 4.533 2.051 14.463 0.0136 0.1667 -0.7122 45240TIP3 OH2 6618 6.372 5.011 14.714 -0.0637 -0.2771 0.3378 45240TIP3 H1 6619 6.465 5.032 14.724 -0.0173 -0.7881 0.9732 45240TIP3 H2 6620 6.338 5.081 14.657 0.8913 -0.5697 -0.6121 45241TIP3 OH2 6621 0.859 10.624 13.376 0.0343 0.1295 -0.1633 45241TIP3 H1 6622 0.875 10.558 13.442 1.9747 0.6138 -0.0869 45241TIP3 H2 6623 0.786 10.675 13.410 0.1486 -0.4315 0.9689 45242TIP3 OH2 6624 0.214 2.162 10.390 0.0298 -0.2107 0.0459 45242TIP3 H1 6625 0.310 2.167 10.388 0.2184 -2.3720 1.1179 45242TIP3 H2 6626 0.186 2.230 10.329 2.2010 1.2239 0.4984 45243TIP3 OH2 6627 7.109 4.317 14.462 0.0199 0.4921 -0.4273 45243TIP3 H1 6628 7.134 4.292 14.551 -0.5387 1.2054 -0.0567 45243TIP3 H2 6629 7.188 4.300 14.409 -0.0395 -1.1116 -0.0467 45244TIP3 OH2 6630 2.598 10.097 1.407 0.1265 0.1649 -0.2425 45244TIP3 H1 6631 2.652 10.176 1.411 -0.3845 0.5210 -0.2807 45244TIP3 H2 6632 2.543 10.102 1.486 0.3244 -0.3221 -0.0728 45245TIP3 OH2 6633 8.282 11.609 13.223 -0.2284 0.1135 0.2001 45245TIP3 H1 6634 8.338 11.686 13.210 -0.9924 0.2714 -2.9158 45245TIP3 H2 6635 8.215 11.638 13.285 0.0005 1.6842 -0.2547 45246TIP3 OH2 6636 11.559 8.084 11.543 0.3794 -0.5529 0.2847 45246TIP3 H1 6637 11.578 8.031 11.621 0.2253 -0.8169 0.1455 45246TIP3 H2 6638 11.645 8.106 11.508 0.4931 0.6997 1.2709 45247TIP3 OH2 6639 4.252 7.046 15.303 -0.3870 -0.1985 -0.8163 45247TIP3 H1 6640 4.312 7.103 15.351 0.7141 -2.2686 0.3809 45247TIP3 H2 6641 4.244 7.086 15.217 -1.0101 2.6700 0.4428 45248TIP3 OH2 6642 5.075 2.119 5.539 -0.6093 -0.0347 0.1704 45248TIP3 H1 6643 4.991 2.125 5.585 -0.4070 -0.0882 0.5509 45248TIP3 H2 6644 5.101 2.028 5.549 0.1539 0.2761 1.2480 45249TIP3 OH2 6645 1.484 3.447 9.982 -0.6673 -0.5433 -0.1673 45249TIP3 H1 6646 1.494 3.352 9.979 -1.4711 -0.6294 -0.3052 45249TIP3 H2 6647 1.395 3.461 10.013 -0.5894 0.1677 -0.2467 45250TIP3 OH2 6648 3.003 4.636 0.387 -0.3561 -0.6996 0.3925 45250TIP3 H1 6649 2.949 4.700 0.432 0.0207 0.0900 -0.2358 45250TIP3 H2 6650 3.002 4.559 0.443 -0.1229 0.1491 1.5972 45251TIP3 OH2 6651 2.069 0.306 10.109 1.1785 0.0356 0.4494 45251TIP3 H1 6652 2.018 0.231 10.139 0.6859 0.6077 1.0659 45251TIP3 H2 6653 2.144 0.267 10.063 0.1998 -0.8247 -0.4901 45252TIP3 OH2 6654 0.229 2.628 3.752 0.1687 -0.2183 -0.8725 45252TIP3 H1 6655 0.219 2.563 3.821 0.6278 0.1836 -0.4111 45252TIP3 H2 6656 0.158 2.691 3.767 1.2977 0.8277 0.3457 45253TIP3 OH2 6657 0.708 7.997 6.424 0.2433 0.1721 0.1905 45253TIP3 H1 6658 0.736 8.088 6.435 0.1446 0.2380 -0.1057 45253TIP3 H2 6659 0.704 7.962 6.513 2.1303 -0.0997 0.2201 45254TIP3 OH2 6660 5.027 9.020 15.126 -0.1216 -0.6603 0.3676 45254TIP3 H1 6661 5.061 9.089 15.070 -0.5959 -1.6927 -1.2517 45254TIP3 H2 6662 5.030 9.057 15.214 -0.7901 1.6038 -0.4879 45255TIP3 OH2 6663 6.747 11.119 1.745 0.3527 -0.0158 0.3461 45255TIP3 H1 6664 6.663 11.165 1.745 -0.6143 -1.6612 1.4136 45255TIP3 H2 6665 6.780 11.129 1.656 -2.1243 -1.2639 -0.8159 45256TIP3 OH2 6666 4.524 11.123 15.460 -0.7304 0.2149 0.2637 45256TIP3 H1 6667 4.466 11.072 0.055 0.7234 -0.4364 1.2414 45256TIP3 H2 6668 4.467 11.162 15.394 -2.2453 -0.4359 1.1587 45257TIP3 OH2 6669 4.325 10.507 12.607 0.0273 0.2408 -0.4980 45257TIP3 H1 6670 4.337 10.486 12.699 0.9382 0.2563 -0.5987 45257TIP3 H2 6671 4.236 10.479 12.587 -0.1680 0.2076 0.3730 45258TIP3 OH2 6672 5.236 5.365 2.189 0.5063 0.5276 -0.1069 45258TIP3 H1 6673 5.328 5.380 2.170 0.7064 1.1095 1.2204 45258TIP3 H2 6674 5.221 5.273 2.169 1.5238 0.2898 0.2006 45259TIP3 OH2 6675 6.885 3.394 13.342 0.1172 0.2650 0.7510 45259TIP3 H1 6676 6.913 3.409 13.251 2.3153 -0.4271 1.2700 45259TIP3 H2 6677 6.893 3.300 13.354 -0.4438 0.3152 1.6041 45260TIP3 OH2 6678 2.767 8.611 13.494 0.2658 -0.0276 0.0426 45260TIP3 H1 6679 2.790 8.702 13.512 1.9323 0.1373 -2.4072 45260TIP3 H2 6680 2.844 8.561 13.521 -0.4599 -0.6700 0.9451 45261TIP3 OH2 6681 7.534 9.544 12.884 -0.0006 -0.5688 -0.1299 45261TIP3 H1 6682 7.561 9.452 12.893 -0.2259 -0.5816 0.4484 45261TIP3 H2 6683 7.601 9.583 12.828 0.4422 -0.9404 0.1312 45262TIP3 OH2 6684 3.143 4.607 11.724 -0.1728 -0.0506 -0.2362 45262TIP3 H1 6685 3.226 4.629 11.766 -0.8031 0.0530 0.9872 45262TIP3 H2 6686 3.163 4.530 11.670 0.8009 0.2145 -0.2685 45263TIP3 OH2 6687 4.334 4.902 10.629 0.5165 0.0255 0.2604 45263TIP3 H1 6688 4.365 4.989 10.653 1.8520 -0.6524 1.1202 45263TIP3 H2 6689 4.382 4.881 10.548 -0.4989 0.4485 -0.4620 45264TIP3 OH2 6690 1.843 2.828 3.942 0.0744 0.1958 0.0160 45264TIP3 H1 6691 1.915 2.837 3.879 0.4935 3.0436 0.7801 45264TIP3 H2 6692 1.882 2.854 4.026 -1.1095 -1.1476 1.0310 45265TIP3 OH2 6693 3.069 3.917 10.872 -0.0718 0.5664 0.1522 45265TIP3 H1 6694 3.084 3.825 10.850 -1.6989 0.2842 0.1184 45265TIP3 H2 6695 3.123 3.932 10.950 1.6632 0.1262 -0.9015 45266TIP3 OH2 6696 1.166 3.493 1.667 0.6316 -0.4520 0.0112 45266TIP3 H1 6697 1.238 3.505 1.605 0.5483 -1.7281 -0.3509 45266TIP3 H2 6698 1.117 3.576 1.662 2.1928 0.5450 0.4734 45267TIP3 OH2 6699 3.439 6.522 0.315 -0.1675 0.1551 0.4287 45267TIP3 H1 6700 3.492 6.486 0.244 0.9388 -1.3688 1.9497 45267TIP3 H2 6701 3.408 6.445 0.364 1.1431 1.1180 2.9971 45268TIP3 OH2 6702 10.188 10.514 14.705 -0.0744 0.3787 0.2906 45268TIP3 H1 6703 10.281 10.495 14.719 0.1753 1.5127 0.3076 45268TIP3 H2 6704 10.188 10.583 14.638 -0.8634 0.8294 0.7377 45269TIP3 OH2 6705 9.273 5.928 1.347 0.0580 0.4166 -0.0035 45269TIP3 H1 6706 9.235 5.853 1.301 2.6409 -2.3578 1.9568 45269TIP3 H2 6707 9.335 5.965 1.285 -0.5441 0.3198 -0.6777 45270TIP3 OH2 6708 12.087 6.605 4.808 0.1156 -0.0082 0.3263 45270TIP3 H1 6709 0.012 6.527 4.783 1.5839 0.9095 0.1637 45270TIP3 H2 6710 11.995 6.578 4.807 0.3096 -0.8948 -2.8144 45271TIP3 OH2 6711 10.234 3.731 4.919 -0.4998 -0.0672 0.2400 45271TIP3 H1 6712 10.157 3.692 4.878 -0.0430 -0.1821 -0.5133 45271TIP3 H2 6713 10.199 3.773 4.998 -1.1000 -1.4093 0.7274 45272TIP3 OH2 6714 8.483 4.606 3.678 0.0940 -0.2566 0.0635 45272TIP3 H1 6715 8.562 4.586 3.729 0.9730 1.4526 -0.5324 45272TIP3 H2 6716 8.416 4.550 3.716 1.5633 -1.7529 0.6186 45273TIP3 OH2 6717 5.468 2.299 1.273 0.2075 0.3383 0.4618 45273TIP3 H1 6718 5.405 2.347 1.327 0.0067 -1.7516 2.2619 45273TIP3 H2 6719 5.413 2.246 1.214 0.4092 1.6724 -0.9742 45274TIP3 OH2 6720 2.375 3.040 14.870 0.2248 0.1371 0.3316 45274TIP3 H1 6721 2.373 3.126 14.828 4.2878 -0.7038 -2.1133 45274TIP3 H2 6722 2.436 3.050 14.943 -0.0460 -0.4638 0.6451 45275TIP3 OH2 6723 0.231 4.306 12.702 -0.0680 -0.1135 -0.1809 45275TIP3 H1 6724 0.193 4.329 12.617 0.5023 0.3206 -0.3303 45275TIP3 H2 6725 0.178 4.352 12.766 0.3028 0.6366 -0.3987 45276TIP3 OH2 6726 10.347 0.328 2.318 -0.1964 0.2879 -0.0603 45276TIP3 H1 6727 10.315 0.417 2.303 -0.9163 -0.2759 -2.3420 45276TIP3 H2 6728 10.313 0.278 2.244 1.8557 -1.4603 0.0738 45277TIP3 OH2 6729 11.575 9.333 15.392 0.7515 0.0983 0.6596 45277TIP3 H1 6730 11.670 9.344 15.387 0.7334 0.0478 0.2265 45277TIP3 H2 6731 11.557 9.252 15.344 0.3124 0.9828 -0.7234 45278TIP3 OH2 6732 11.094 0.459 10.427 0.1562 -0.4520 1.0365 45278TIP3 H1 6733 11.101 0.364 10.435 0.2243 -0.5519 0.0132 45278TIP3 H2 6734 11.045 0.472 10.345 -0.9192 0.3814 1.7823 45279TIP3 OH2 6735 6.242 0.417 1.305 -0.2293 0.1016 0.2912 45279TIP3 H1 6736 6.177 0.366 1.352 -1.2945 0.2754 -0.9438 45279TIP3 H2 6737 6.192 0.482 1.256 0.8502 0.1719 -0.7886 45280TIP3 OH2 6738 7.807 6.276 14.324 0.2949 0.3091 0.3623 45280TIP3 H1 6739 7.718 6.255 14.297 0.4712 1.7687 -1.5273 45280TIP3 H2 6740 7.797 6.334 14.400 -0.2458 -1.8555 2.0596 45281TIP3 OH2 6741 2.162 3.457 1.342 -0.2085 -0.3633 -0.0883 45281TIP3 H1 6742 2.181 3.385 1.281 0.3949 0.1309 -0.4993 45281TIP3 H2 6743 2.143 3.532 1.285 -0.9451 -0.2210 0.3339 45282TIP3 OH2 6744 11.123 6.912 14.426 -0.4725 -0.0977 -0.6755 45282TIP3 H1 6745 11.202 6.964 14.442 0.2931 -1.2338 -0.6605 45282TIP3 H2 6746 11.075 6.962 14.360 -0.4359 1.2992 0.3013 45283TIP3 OH2 6747 8.951 3.404 2.924 -0.1599 -0.3902 0.1796 45283TIP3 H1 6748 9.000 3.479 2.889 0.0498 -1.3164 -1.6233 45283TIP3 H2 6749 9.016 3.353 2.972 -0.0513 -0.0517 0.4029 45284TIP3 OH2 6750 6.562 5.747 10.818 -1.1115 -0.1106 0.6889 45284TIP3 H1 6751 6.581 5.797 10.739 -1.9829 -0.2364 0.3868 45284TIP3 H2 6752 6.555 5.813 10.887 5.1907 -0.2106 2.0120 45285TIP3 OH2 6753 0.920 9.715 14.851 0.4916 -0.5100 -0.2077 45285TIP3 H1 6754 1.000 9.676 14.887 0.6909 -0.1451 -0.2499 45285TIP3 H2 6755 0.901 9.789 14.909 0.3175 -0.4527 -0.3365 45286TIP3 OH2 6756 5.273 10.485 10.798 0.4753 0.2710 -0.2102 45286TIP3 H1 6757 5.301 10.442 10.879 -0.7278 0.4235 0.3096 45286TIP3 H2 6758 5.251 10.414 10.739 -1.1313 0.1246 0.5114 45287TIP3 OH2 6759 10.920 8.813 14.276 0.4417 0.5230 -0.0581 45287TIP3 H1 6760 10.899 8.721 14.265 0.7660 0.4852 -0.3945 45287TIP3 H2 6761 10.993 8.814 14.337 -1.5267 0.7540 2.4529 45288TIP3 OH2 6762 7.042 4.355 13.546 -0.3006 0.5056 -0.3592 45288TIP3 H1 6763 6.963 4.373 13.597 0.3273 2.1601 0.0684 45288TIP3 H2 6764 7.046 4.426 13.482 0.0511 -0.3968 -1.3833 45289TIP3 OH2 6765 0.781 10.037 4.548 -0.2907 0.6676 0.2782 45289TIP3 H1 6766 0.858 10.026 4.492 -0.6819 -0.5576 -0.0458 45289TIP3 H2 6767 0.813 10.023 4.637 0.3827 2.8437 0.4593 45290TIP3 OH2 6768 3.785 6.460 12.172 -0.8941 -0.1739 0.1126 45290TIP3 H1 6769 3.851 6.436 12.108 -0.0290 1.1564 0.4674 45290TIP3 H2 6770 3.722 6.513 12.123 -1.2806 -0.7626 -0.0423 45291TIP3 OH2 6771 0.040 3.105 11.797 -0.6881 -0.1032 -0.3453 45291TIP3 H1 6772 0.112 3.083 11.738 -1.3514 1.7539 -1.9579 45291TIP3 H2 6773 0.066 3.188 11.836 -0.9812 -0.5406 0.8301 45292TIP3 OH2 6774 11.876 4.901 4.340 -0.0581 0.3920 -0.0717 45292TIP3 H1 6775 11.885 4.985 4.385 0.7924 -0.3190 1.1338 45292TIP3 H2 6776 11.930 4.840 4.391 -0.7961 -0.9321 -0.8142 45293TIP3 OH2 6777 11.540 7.846 0.312 -0.2113 0.1391 -0.2044 45293TIP3 H1 6778 11.510 7.812 0.227 -0.2066 0.0707 -0.1784 45293TIP3 H2 6779 11.476 7.814 0.375 1.1417 -1.9629 0.2025 45294TIP3 OH2 6780 3.797 8.879 2.638 -0.0938 -0.4337 0.1145 45294TIP3 H1 6781 3.743 8.801 2.649 0.2087 -0.6583 0.0161 45294TIP3 H2 6782 3.791 8.900 2.545 0.3148 -0.6977 0.0273 45295TIP3 OH2 6783 7.413 7.916 13.083 0.1324 0.4444 0.0034 45295TIP3 H1 6784 7.366 7.965 13.015 0.2367 0.7855 0.1778 45295TIP3 H2 6785 7.463 7.850 13.034 -1.0549 -0.3819 -0.1406 45296TIP3 OH2 6786 2.729 11.075 0.797 -0.8513 -0.2025 -0.0443 45296TIP3 H1 6787 2.822 11.071 0.771 -0.5329 0.9741 0.8406 45296TIP3 H2 6788 2.683 11.027 0.728 0.2860 0.2897 -1.1937 45297TIP3 OH2 6789 8.378 2.871 14.196 0.3678 -0.0060 -0.3805 45297TIP3 H1 6790 8.368 2.776 14.197 0.2059 -0.0379 -2.1269 45297TIP3 H2 6791 8.466 2.886 14.231 -0.2413 -0.6421 1.5653 45298TIP3 OH2 6792 12.036 0.459 14.996 0.0113 -0.1685 -0.3632 45298TIP3 H1 6793 12.076 0.539 14.963 -0.8742 0.1444 -0.7108 45298TIP3 H2 6794 11.958 0.489 15.044 0.5388 -0.7076 0.8945 45299TIP3 OH2 6795 11.483 6.119 12.168 0.5387 0.1784 0.2475 45299TIP3 H1 6796 11.397 6.102 12.205 -0.9758 0.6262 -2.7392 45299TIP3 H2 6797 11.501 6.044 12.111 1.8089 0.4345 0.2673 45300TIP3 OH2 6798 8.778 8.587 15.351 0.7380 0.3185 0.6307 45300TIP3 H1 6799 8.734 8.669 15.328 -0.6901 -0.5394 0.1222 45300TIP3 H2 6800 8.867 8.613 15.375 0.3620 1.9899 0.3633 45301TIP3 OH2 6801 4.751 4.232 10.894 -0.1444 0.0308 -0.1436 45301TIP3 H1 6802 4.807 4.190 10.830 -2.2671 -1.4502 -1.1372 45301TIP3 H2 6803 4.760 4.178 10.973 0.9172 0.6807 0.2057 45302TIP3 OH2 6804 10.493 0.291 9.761 -0.2428 0.4140 -0.0248 45302TIP3 H1 6805 10.537 0.269 9.844 -0.0071 1.3142 0.0994 45302TIP3 H2 6806 10.490 0.208 9.713 0.5044 0.0834 0.4717 45303TIP3 OH2 6807 10.950 8.703 1.303 0.3611 0.1699 0.1297 45303TIP3 H1 6808 10.971 8.705 1.396 -0.5564 -0.1293 0.3619 45303TIP3 H2 6809 10.860 8.737 1.299 0.7131 1.0526 -0.7515 45304TIP3 OH2 6810 0.082 4.418 2.930 0.1672 0.3263 -0.1699 45304TIP3 H1 6811 0.093 4.323 2.930 2.1313 0.4693 -2.2501 45304TIP3 H2 6812 0.011 4.434 2.867 2.4832 0.3181 -2.9888 45305TIP3 OH2 6813 4.229 8.347 5.675 0.0761 0.1577 -0.0680 45305TIP3 H1 6814 4.219 8.309 5.762 1.1028 0.1868 0.0773 45305TIP3 H2 6815 4.153 8.404 5.665 0.0348 0.2842 0.8783 45306TIP3 OH2 6816 0.229 7.626 1.964 0.2326 -0.1155 -0.3283 45306TIP3 H1 6817 0.138 7.638 1.937 0.2973 1.9643 0.2637 45306TIP3 H2 6818 0.223 7.593 2.054 0.0500 1.2125 0.1607 45307TIP3 OH2 6819 8.652 3.601 12.011 -0.1571 0.3955 -0.0960 45307TIP3 H1 6820 8.658 3.529 11.949 -1.2950 -0.7119 1.0086 45307TIP3 H2 6821 8.738 3.605 12.052 0.2021 0.2968 -0.8221 45308TIP3 OH2 6822 10.462 4.714 4.969 0.1401 -0.1830 -0.0895 45308TIP3 H1 6823 10.472 4.798 4.925 0.6733 -0.0705 0.2362 45308TIP3 H2 6824 10.537 4.709 5.028 0.1583 -0.9207 -0.1642 45309TIP3 OH2 6825 2.723 1.270 3.983 0.3270 -0.2228 -0.2116 45309TIP3 H1 6826 2.715 1.199 3.919 -2.7406 -1.1148 0.9690 45309TIP3 H2 6827 2.674 1.342 3.944 2.2432 0.8278 -0.7748 45310TIP3 OH2 6828 4.063 4.869 6.504 -0.3386 0.1992 -0.0385 45310TIP3 H1 6829 3.970 4.846 6.511 -0.7035 1.8300 0.9759 45310TIP3 H2 6830 4.105 4.821 6.575 0.1058 -2.5778 -2.0107 45311TIP3 OH2 6831 2.715 10.231 13.193 0.3345 0.2785 -0.3138 45311TIP3 H1 6832 2.683 10.217 13.104 -0.5886 -0.6278 0.1371 45311TIP3 H2 6833 2.697 10.323 13.211 4.2395 1.7040 -2.4744 45312TIP3 OH2 6834 2.134 3.187 11.609 0.4943 0.1519 -0.2734 45312TIP3 H1 6835 2.122 3.166 11.702 -0.1384 -0.4123 -0.4757 45312TIP3 H2 6836 2.045 3.185 11.573 0.8854 -1.1027 -1.1999 45313TIP3 OH2 6837 11.205 7.915 15.415 0.3691 -0.1209 -0.1069 45313TIP3 H1 6838 11.118 7.884 15.441 0.4795 1.5544 2.6136 45313TIP3 H2 6839 11.199 8.010 15.416 2.1838 0.0333 -0.0577 45314TIP3 OH2 6840 4.094 9.176 5.422 0.1191 -0.1807 -0.1531 45314TIP3 H1 6841 4.062 9.259 5.388 -0.4002 -0.5357 -0.5444 45314TIP3 H2 6842 4.185 9.171 5.391 0.2182 0.3323 0.0464 45315TIP3 OH2 6843 1.701 0.754 14.324 -0.6983 0.3510 -0.0797 45315TIP3 H1 6844 1.758 0.829 14.341 -2.1524 1.3156 0.8855 45315TIP3 H2 6845 1.660 0.736 14.409 0.0508 -1.9693 -0.1329 45316TIP3 OH2 6846 9.401 12.048 0.990 -0.6922 -0.1851 0.2365 45316TIP3 H1 6847 9.364 12.029 0.903 -0.8254 0.7248 0.0830 45316TIP3 H2 6848 9.493 12.068 0.973 -0.2169 -1.9004 0.5542 45317TIP3 OH2 6849 9.459 4.440 12.752 -0.4719 -0.2528 -0.0403 45317TIP3 H1 6850 9.466 4.347 12.774 1.1682 -0.3852 -0.9939 45317TIP3 H2 6851 9.365 4.454 12.738 -1.1244 -1.0478 2.9046 45318TIP3 OH2 6852 4.623 1.412 4.887 0.1170 -0.6936 -0.0901 45318TIP3 H1 6853 4.662 1.485 4.934 1.0533 -0.4708 -1.1697 45318TIP3 H2 6854 4.672 1.407 4.805 -1.1459 -1.3632 -0.8436 45319TIP3 OH2 6855 0.453 1.210 13.300 0.4700 -0.4826 -0.5422 45319TIP3 H1 6856 0.423 1.187 13.213 -2.5390 -3.8278 1.1131 45319TIP3 H2 6857 0.496 1.131 13.333 2.2055 0.9292 0.8228 45320TIP3 OH2 6858 0.368 0.909 0.660 0.1279 -0.2233 0.1697 45320TIP3 H1 6859 0.456 0.893 0.626 0.5567 2.4273 -0.1851 45320TIP3 H2 6860 0.311 0.856 0.604 1.3843 -1.1689 -0.2750 45321TIP3 OH2 6861 5.465 10.065 0.907 -0.2941 0.0165 0.2614 45321TIP3 H1 6862 5.518 9.987 0.890 -1.5974 -0.9209 0.3539 45321TIP3 H2 6863 5.379 10.044 0.871 -2.0006 -0.3969 4.1047 45322TIP3 OH2 6864 10.241 4.137 12.427 -0.0326 -0.4110 0.2841 45322TIP3 H1 6865 10.147 4.156 12.435 -0.1799 -1.4875 1.3212 45322TIP3 H2 6866 10.283 4.223 12.425 -0.9700 0.0715 0.7677 45323TIP3 OH2 6867 0.817 9.964 1.511 -0.0617 0.5188 -0.1674 45323TIP3 H1 6868 0.844 10.007 1.592 2.6962 1.4706 -1.4424 45323TIP3 H2 6869 0.848 9.873 1.521 0.4575 0.6858 -0.1893 45324TIP3 OH2 6870 3.845 7.823 5.411 0.0955 0.6398 0.3037 45324TIP3 H1 6871 3.778 7.854 5.350 0.7884 2.2623 0.3105 45324TIP3 H2 6872 3.800 7.813 5.494 -0.7748 -1.2082 -0.3324 45325TIP3 OH2 6873 6.402 2.941 14.599 0.1332 0.5016 -0.2806 45325TIP3 H1 6874 6.400 2.965 14.507 1.7344 -0.1088 -0.5015 45325TIP3 H2 6875 6.374 3.020 14.645 -1.3039 0.6096 -1.2993 45326TIP3 OH2 6876 10.697 3.387 14.752 -0.0195 0.6395 -0.4813 45326TIP3 H1 6877 10.655 3.458 14.802 -1.5517 -0.1566 -0.5873 45326TIP3 H2 6878 10.630 3.358 14.690 0.8852 -0.3222 -1.0388 45327TIP3 OH2 6879 10.249 8.532 0.671 -0.1291 0.0161 0.4912 45327TIP3 H1 6880 10.301 8.546 0.750 0.7229 -0.8669 0.1134 45327TIP3 H2 6881 10.227 8.439 0.673 0.9556 -0.3107 -0.9003 45328TIP3 OH2 6882 1.637 4.652 11.976 -0.2383 0.0759 0.4873 45328TIP3 H1 6883 1.728 4.679 11.970 0.1694 -0.6574 2.4870 45328TIP3 H2 6884 1.594 4.694 11.901 1.5031 1.3318 0.1346 45329TIP3 OH2 6885 9.025 10.619 10.518 -0.3971 -0.4251 -0.2046 45329TIP3 H1 6886 9.016 10.688 10.583 1.0071 1.5231 -1.9527 45329TIP3 H2 6887 9.050 10.541 10.569 -0.5758 0.6885 1.6741 45330TIP3 OH2 6888 8.909 7.704 10.990 -0.7966 0.3710 -0.3634 45330TIP3 H1 6889 8.914 7.639 11.060 0.0584 1.9763 1.1370 45330TIP3 H2 6890 8.946 7.660 10.914 -1.1388 -1.2040 0.3270 45331TIP3 OH2 6891 11.303 11.488 2.414 -0.6742 -0.0676 0.0498 45331TIP3 H1 6892 11.277 11.576 2.440 1.5939 0.3350 1.1346 45331TIP3 H2 6893 11.223 11.435 2.425 -2.0423 1.7906 -0.5286 45332TIP3 OH2 6894 6.760 10.943 1.945 0.4827 0.3546 0.0102 45332TIP3 H1 6895 6.671 10.915 1.966 1.1144 -0.8524 1.2341 45332TIP3 H2 6896 6.749 11.005 1.872 -1.3381 0.2387 0.1342 45333TIP3 OH2 6897 2.496 0.197 11.153 -0.3615 0.0064 0.2511 45333TIP3 H1 6898 2.588 0.218 11.165 -0.1188 -0.4074 -0.7796 45333TIP3 H2 6899 2.452 0.241 11.225 0.6886 -0.1645 1.0171 45334TIP3 OH2 6900 5.879 1.320 0.104 -0.5634 -0.2495 -0.0299 45334TIP3 H1 6901 5.815 1.251 0.085 0.2620 -1.2147 0.5962 45334TIP3 H2 6902 5.827 1.394 0.136 -1.4831 -0.4800 -0.9506 45335TIP3 OH2 6903 11.339 9.894 2.454 0.0081 -0.0010 0.6666 45335TIP3 H1 6904 11.410 9.957 2.462 -0.1961 0.1829 1.0461 45335TIP3 H2 6905 11.354 9.831 2.524 0.0418 -0.2052 0.4765 45336TIP3 OH2 6906 2.639 6.466 0.903 0.5312 -0.4292 0.1342 45336TIP3 H1 6907 2.717 6.411 0.892 1.1411 0.1558 1.3359 45336TIP3 H2 6908 2.584 6.445 0.827 0.9070 -2.3823 0.3564 45337TIP3 OH2 6909 9.757 5.481 14.437 0.1714 0.4144 0.3224 45337TIP3 H1 6910 9.751 5.386 14.439 -1.4381 0.4962 1.6139 45337TIP3 H2 6911 9.766 5.503 14.345 1.3289 -1.0027 0.0616 45338TIP3 OH2 6912 3.648 11.237 13.676 0.3600 -0.0495 -0.3150 45338TIP3 H1 6913 3.576 11.297 13.696 0.5912 0.5172 -1.1527 45338TIP3 H2 6914 3.690 11.274 13.598 -1.0901 -2.6377 -2.5200 45339TIP3 OH2 6915 8.409 6.013 4.278 0.6341 0.3111 0.8112 45339TIP3 H1 6916 8.413 6.092 4.226 2.2198 -0.0964 0.2616 45339TIP3 H2 6917 8.392 5.943 4.215 -1.0037 0.1892 1.3187 45340TIP3 OH2 6918 4.249 10.759 1.108 0.3038 -0.3284 -1.0224 45340TIP3 H1 6919 4.164 10.785 1.073 0.0820 0.1783 -0.1420 45340TIP3 H2 6920 4.237 10.668 1.136 -0.2574 0.0575 0.0276 45341TIP3 OH2 6921 2.273 2.304 11.348 -0.4434 0.2369 -0.4409 45341TIP3 H1 6922 2.281 2.398 11.361 2.4476 0.0315 -0.1222 45341TIP3 H2 6923 2.208 2.276 11.412 0.8998 1.6364 1.6541 45342TIP3 OH2 6924 9.827 3.156 1.054 0.3162 0.1357 0.8546 45342TIP3 H1 6925 9.849 3.239 1.011 -1.6532 0.6061 0.6224 45342TIP3 H2 6926 9.898 3.141 1.115 0.5388 2.2301 1.1985 45343TIP3 OH2 6927 4.118 7.004 0.099 -0.4355 -0.8201 0.3229 45343TIP3 H1 6928 4.150 7.021 0.010 3.2200 -0.2216 1.5981 45343TIP3 H2 6929 4.024 7.025 0.095 -0.2900 -0.2151 -3.1923 45344TIP3 OH2 6930 2.390 11.962 4.284 -0.4706 -0.4195 0.4594 45344TIP3 H1 6931 2.378 11.898 4.355 0.0666 -2.1611 -0.9214 45344TIP3 H2 6932 2.329 12.032 4.304 -2.1762 -2.0402 1.3186 45345TIP3 OH2 6933 11.019 0.047 3.426 -0.4374 -0.1275 0.8224 45345TIP3 H1 6934 10.934 0.014 3.456 -1.3590 0.0400 -1.3642 45345TIP3 H2 6935 11.075 0.046 3.503 -2.0104 -1.6378 1.9999 45346TIP3 OH2 6936 1.547 11.339 14.709 0.9749 0.2612 0.2327 45346TIP3 H1 6937 1.491 11.416 14.699 1.5234 0.6797 0.3484 45346TIP3 H2 6938 1.498 11.281 14.768 0.4673 0.4285 -0.0220 45347TIP3 OH2 6939 4.516 6.971 0.599 -0.5147 -0.2538 -0.2572 45347TIP3 H1 6940 4.454 6.973 0.526 -0.2667 2.0251 -0.4640 45347TIP3 H2 6941 4.462 6.987 0.676 -0.2157 1.9296 -0.4577 45348TIP3 OH2 6942 6.299 2.159 3.585 0.9066 -0.4359 -0.6933 45348TIP3 H1 6943 6.327 2.246 3.612 0.9532 -0.0664 -1.8775 45348TIP3 H2 6944 6.335 2.148 3.497 -0.7527 -0.8618 -1.3580 45349TIP3 OH2 6945 6.650 5.856 5.649 0.5388 -0.6611 -0.2577 45349TIP3 H1 6946 6.675 5.765 5.631 0.4323 -1.1664 1.8737 45349TIP3 H2 6947 6.555 5.858 5.636 0.4474 -1.0401 0.2985 45350TIP3 OH2 6948 0.650 3.213 15.347 -0.4300 -0.4567 0.0537 45350TIP3 H1 6949 0.709 3.171 15.284 -1.6373 -1.5095 -0.4280 45350TIP3 H2 6950 0.589 3.262 15.292 -1.2676 -1.0820 0.4063 45351TIP3 OH2 6951 7.310 9.056 0.160 -0.2111 0.4681 -0.2802 45351TIP3 H1 6952 7.224 9.046 0.118 -1.2755 1.2175 1.5791 45351TIP3 H2 6953 7.332 8.969 0.191 -0.3743 0.3013 -0.6197 45352TIP3 OH2 6954 5.320 12.048 0.165 0.2796 -0.3518 -0.5415 45352TIP3 H1 6955 5.414 12.063 0.156 0.3429 -1.3907 -2.1538 45352TIP3 H2 6956 5.304 12.048 0.259 2.0818 -1.1895 -0.1932 45353TIP3 OH2 6957 7.964 3.594 1.955 0.0003 -0.4597 -0.0535 45353TIP3 H1 6958 8.019 3.515 1.961 0.2600 -0.1988 2.4341 45353TIP3 H2 6959 7.977 3.637 2.040 -2.3596 0.7579 -0.2407 45354TIP3 OH2 6960 1.107 4.981 5.390 -0.3733 0.0530 -0.3555 45354TIP3 H1 6961 1.145 5.056 5.436 1.0202 0.1981 -1.6437 45354TIP3 H2 6962 1.089 5.013 5.302 1.7050 -1.4366 -1.4249 45355TIP3 OH2 6963 5.659 8.779 0.112 -0.0540 -0.1568 -0.6569 45355TIP3 H1 6964 5.635 8.784 0.019 -2.2952 -2.6368 -0.3199 45355TIP3 H2 6965 5.595 8.834 0.156 1.0803 1.1093 -0.5405 45356TIP3 OH2 6966 0.029 7.223 3.207 0.5961 -0.2305 0.1574 45356TIP3 H1 6967 0.011 7.201 3.299 0.7650 -1.9838 -0.1881 45356TIP3 H2 6968 0.029 7.319 3.205 -1.7359 -0.1245 1.5115 45357TIP3 OH2 6969 6.689 11.578 1.761 -0.0228 -0.3165 -0.7278 45357TIP3 H1 6970 6.704 11.513 1.829 0.5158 0.7425 0.2045 45357TIP3 H2 6971 6.731 11.658 1.794 1.0780 -0.0017 -2.7293 45358TIP3 OH2 6972 3.038 11.598 10.939 0.4654 -0.2329 0.3468 45358TIP3 H1 6973 3.080 11.523 10.979 0.0452 -0.0391 1.1692 45358TIP3 H2 6974 3.009 11.566 10.853 1.3185 -0.6659 0.2101 45359TIP3 OH2 6975 8.669 9.096 9.940 0.0102 0.1364 0.2857 45359TIP3 H1 6976 8.713 9.034 10.000 2.2503 1.7916 0.4928 45359TIP3 H2 6977 8.725 9.098 9.863 -1.0280 0.5541 -0.4741 45360TIP3 OH2 6978 10.418 4.065 14.809 0.0967 -0.3182 0.0035 45360TIP3 H1 6979 10.351 4.031 14.749 0.7928 0.6835 -1.3987 45360TIP3 H2 6980 10.500 4.031 14.774 0.3219 -3.0082 2.6880 45361TIP3 OH2 6981 9.766 11.463 15.368 -0.4423 1.1128 -0.5543 45361TIP3 H1 6982 9.690 11.472 15.310 -1.0956 -0.4910 0.0125 45361TIP3 H2 6983 9.828 11.410 15.318 -0.3856 1.0135 -0.3765 45362TIP3 OH2 6984 3.847 6.283 11.748 0.1672 0.1507 -0.1829 45362TIP3 H1 6985 3.843 6.210 11.685 0.1502 0.4095 -0.4840 45362TIP3 H2 6986 3.757 6.313 11.755 0.0720 -0.2570 0.4218 45363TIP3 OH2 6987 3.516 3.119 5.721 0.7637 0.3646 0.3905 45363TIP3 H1 6988 3.449 3.188 5.721 2.1253 1.7496 0.8749 45363TIP3 H2 6989 3.466 3.038 5.716 -0.9362 1.3520 0.3292 45364TIP3 OH2 6990 4.008 8.745 0.686 -0.3806 0.0037 -0.4465 45364TIP3 H1 6991 4.103 8.736 0.674 -0.5568 -0.7950 -1.3296 45364TIP3 H2 6992 3.970 8.703 0.609 -1.4570 0.2636 -0.0681 45365TIP3 OH2 6993 4.538 4.207 9.860 -0.4774 0.4934 -0.0363 45365TIP3 H1 6994 4.460 4.232 9.811 -0.7647 -0.2312 0.0361 45365TIP3 H2 6995 4.569 4.127 9.818 -0.6879 -0.1030 0.9030 45366TIP3 OH2 6996 5.739 2.970 3.971 -0.2078 0.1334 -0.8821 45366TIP3 H1 6997 5.662 3.010 4.012 -0.7920 -0.3326 -1.4919 45366TIP3 H2 6998 5.703 2.906 3.909 0.6131 1.0893 -2.4237 45367TIP3 OH2 6999 9.821 1.356 2.750 0.0666 -0.5012 -0.2298 45367TIP3 H1 7000 9.762 1.367 2.825 2.3024 -0.4684 1.6776 45367TIP3 H2 7001 9.809 1.266 2.722 -0.5347 -0.6355 0.4440 45368TIP3 OH2 7002 11.202 2.402 14.949 -0.5370 1.1138 0.1513 45368TIP3 H1 7003 11.222 2.490 14.915 -0.3186 0.0909 -2.6647 45368TIP3 H2 7004 11.246 2.343 14.888 0.1943 -1.0028 2.5578 45369TIP3 OH2 7005 11.373 1.011 2.227 0.3975 -0.1293 0.5709 45369TIP3 H1 7006 11.333 0.973 2.306 -1.0221 1.6257 0.7811 45369TIP3 H2 7007 11.328 0.968 2.155 0.1264 -0.1826 0.7669 45370TIP3 OH2 7008 6.303 5.176 12.683 -0.2096 -0.4920 0.0455 45370TIP3 H1 7009 6.245 5.195 12.756 -0.5068 -1.4985 0.0909 45370TIP3 H2 7010 6.386 5.151 12.724 -0.1921 -0.4737 0.0212 45371TIP3 OH2 7011 5.163 10.633 2.921 -0.2197 -0.0856 -0.1588 45371TIP3 H1 7012 5.156 10.727 2.902 0.6884 -0.3129 -1.8244 45371TIP3 H2 7013 5.257 10.615 2.917 -0.4523 -1.2291 -0.7916 45372TIP3 OH2 7014 6.034 10.370 1.638 -0.0930 0.1779 -0.3044 45372TIP3 H1 7015 6.015 10.321 1.558 0.0688 0.9318 -0.8245 45372TIP3 H2 7016 6.112 10.328 1.674 -0.6421 -0.6818 -0.0920 45373TIP3 OH2 7017 4.449 5.111 13.487 -0.4046 -0.3638 -0.4418 45373TIP3 H1 7018 4.381 5.078 13.429 -0.1570 0.9109 -1.4988 45373TIP3 H2 7019 4.494 5.033 13.519 -3.1037 -1.3553 1.2965 45374TIP3 OH2 7020 11.801 1.895 14.874 -0.3240 0.3942 0.6026 45374TIP3 H1 7021 11.774 1.921 14.785 0.2238 0.7431 0.5296 45374TIP3 H2 7022 11.878 1.840 14.860 -2.0166 -2.1765 0.6994 45375TIP3 OH2 7023 2.547 1.080 11.996 1.2046 -0.1612 -0.7146 45375TIP3 H1 7024 2.605 1.086 12.072 0.2695 1.9971 -0.0979 45375TIP3 H2 7025 2.537 0.986 11.981 1.4390 -0.6575 1.8255 45376TIP3 OH2 7026 0.435 6.289 1.244 -0.9513 0.2906 0.5787 45376TIP3 H1 7027 0.347 6.268 1.276 -1.0312 0.7286 0.6469 45376TIP3 H2 7028 0.444 6.237 1.165 -1.2576 0.2088 0.5943 45377TIP3 OH2 7029 7.255 9.047 14.160 0.4932 0.2060 -1.1657 45377TIP3 H1 7030 7.315 9.046 14.235 1.1710 1.0326 -1.6872 45377TIP3 H2 7031 7.302 9.003 14.090 -0.2668 -0.8553 -1.0478 45378TIP3 OH2 7032 10.460 5.324 3.179 0.7667 0.0913 0.6279 45378TIP3 H1 7033 10.416 5.397 3.224 -1.4011 0.0631 -1.2369 45378TIP3 H2 7034 10.436 5.335 3.087 2.8083 -1.3665 -0.1515 45379TIP3 OH2 7035 8.793 2.159 11.253 0.2910 0.5581 0.0245 45379TIP3 H1 7036 8.714 2.140 11.305 -0.3649 0.4257 -0.9845 45379TIP3 H2 7037 8.851 2.204 11.314 1.1303 -2.8030 2.0100 45380TIP3 OH2 7038 1.563 0.155 6.003 -0.7715 0.1006 -0.0902 45380TIP3 H1 7039 1.603 0.208 6.072 -0.8978 2.5607 -1.7476 45380TIP3 H2 7040 1.489 0.208 5.972 -1.8964 -1.7940 -0.8577 45381TIP3 OH2 7041 11.885 9.132 2.171 0.4175 -0.3957 0.5502 45381TIP3 H1 7042 11.853 9.216 2.136 0.5309 -0.9775 -1.0157 45381TIP3 H2 7043 11.941 9.097 2.102 1.2556 -1.2598 1.6471 45382TIP3 OH2 7044 2.097 10.213 4.630 0.6008 0.1262 0.2166 45382TIP3 H1 7045 2.102 10.118 4.613 1.0850 0.4009 -1.3957 45382TIP3 H2 7046 2.101 10.252 4.543 -0.8392 1.6078 0.7729 45383TIP3 OH2 7047 10.997 7.008 14.196 -0.3841 0.4855 -0.0269 45383TIP3 H1 7048 11.047 7.040 14.120 1.1134 -1.0218 0.2709 45383TIP3 H2 7049 10.940 6.940 14.160 0.7948 -0.6906 0.2497 45384TIP3 OH2 7050 1.507 11.810 5.721 0.1307 0.0440 0.0474 45384TIP3 H1 7051 1.586 11.850 5.759 0.7323 0.5846 -1.6734 45384TIP3 H2 7052 1.434 11.857 5.761 0.7792 1.4087 -0.3157 45385TIP3 OH2 7053 9.550 8.710 3.297 0.9952 -0.2980 0.3332 45385TIP3 H1 7054 9.569 8.617 3.286 2.2278 0.1441 -1.6590 45385TIP3 H2 7055 9.506 8.715 3.382 -0.4859 -2.8733 -0.1695 45386TIP3 OH2 7056 5.978 7.231 11.909 -0.2657 -0.7299 0.3579 45386TIP3 H1 7057 6.033 7.250 11.833 1.1386 -4.9712 0.0825 45386TIP3 H2 7058 6.024 7.162 11.956 -3.7218 -2.1179 2.0704 45387TIP3 OH2 7059 7.856 1.108 2.329 0.3383 -0.1705 -0.1920 45387TIP3 H1 7060 7.892 1.196 2.320 -0.3331 0.0336 -1.0584 45387TIP3 H2 7061 7.766 1.116 2.299 -0.1851 -0.8519 1.1155 45388TIP3 OH2 7062 3.328 11.988 0.657 -0.4898 -0.1367 -0.1447 45388TIP3 H1 7063 3.355 11.940 0.579 2.2393 1.2499 -0.1666 45388TIP3 H2 7064 3.246 11.947 0.683 -0.0763 -2.4467 -2.1425 45389TIP3 OH2 7065 5.395 2.905 13.266 0.3397 -0.4593 0.0380 45389TIP3 H1 7066 5.389 2.989 13.312 0.3433 -0.8719 0.7967 45389TIP3 H2 7067 5.388 2.839 13.335 2.5376 -1.0899 -0.2683 45390TIP3 OH2 7068 2.703 1.597 4.007 -0.4468 -0.1621 -0.7734 45390TIP3 H1 7069 2.693 1.692 4.010 -0.2036 -0.1174 -1.2590 45390TIP3 H2 7070 2.615 1.564 3.993 -0.4475 0.0216 -1.1982 45391TIP3 OH2 7071 6.333 4.113 2.293 -0.5313 0.1486 0.2001 45391TIP3 H1 7072 6.347 4.092 2.201 -3.4167 0.1015 -0.3259 45391TIP3 H2 7073 6.421 4.114 2.331 0.7214 -0.1382 -2.4567 45392TIP3 OH2 7074 11.059 4.014 0.837 0.0007 -0.1297 -0.1015 45392TIP3 H1 7075 10.995 4.034 0.768 0.4722 -0.4184 -0.6367 45392TIP3 H2 7076 11.136 3.983 0.789 0.0937 -1.0046 0.5896 45393TIP3 OH2 7077 2.319 4.886 0.381 -0.3053 0.3007 0.4731 45393TIP3 H1 7078 2.347 4.800 0.350 1.0216 1.1015 -0.6903 45393TIP3 H2 7079 2.397 4.941 0.375 -1.0274 1.5183 1.5276 45394TIP3 OH2 7080 11.690 7.075 15.092 -0.0397 0.4758 -0.1126 45394TIP3 H1 7081 11.629 7.029 15.034 -0.1022 -1.2463 1.2139 45394TIP3 H2 7082 11.668 7.042 15.179 1.7305 1.0607 0.5859 45395TIP3 OH2 7083 5.967 10.144 12.641 -0.0769 -0.0750 -0.0691 45395TIP3 H1 7084 6.030 10.185 12.701 -1.0099 -0.9853 1.5904 45395TIP3 H2 7085 5.953 10.057 12.677 -1.1973 -0.4050 -1.2496 45396TIP3 OH2 7086 3.211 0.979 10.277 0.9454 -0.3722 0.1026 45396TIP3 H1 7087 3.222 1.073 10.295 1.2404 -0.3893 0.0086 45396TIP3 H2 7088 3.139 0.975 10.213 0.5933 -0.2443 0.4819 45397TIP3 OH2 7089 6.944 1.915 10.170 0.0229 -0.4369 -0.0430 45397TIP3 H1 7090 7.003 1.853 10.129 0.1593 -0.3761 0.0570 45397TIP3 H2 7091 6.916 1.973 10.099 1.7620 0.8691 0.2504 45398TIP3 OH2 7092 7.258 0.503 11.087 -0.0153 0.3820 -0.6620 45398TIP3 H1 7093 7.211 0.454 11.154 0.3748 -1.5705 -1.7384 45398TIP3 H2 7094 7.341 0.526 11.128 -0.7507 1.3692 0.3144 45399TIP3 OH2 7095 6.425 10.460 3.661 -0.3029 0.2008 0.1694 45399TIP3 H1 7096 6.449 10.451 3.569 -1.2484 -1.5842 0.0438 45399TIP3 H2 7097 6.502 10.430 3.709 -0.2969 -0.2009 -0.0874 45400TIP3 OH2 7098 8.963 9.655 10.938 -0.1272 -0.4205 0.4667 45400TIP3 H1 7099 8.891 9.638 10.877 -1.3315 0.1619 1.6709 45400TIP3 H2 7100 9.038 9.675 10.881 -1.6198 1.8968 -0.8730 45401TIP3 OH2 7101 8.656 7.288 1.910 0.5229 0.3609 0.1588 45401TIP3 H1 7102 8.563 7.292 1.887 0.3169 -2.1445 0.3700 45401TIP3 H2 7103 8.657 7.265 2.003 1.3320 -0.4120 -0.0285 45402TIP3 OH2 7104 9.840 1.283 11.158 0.3072 -0.9007 0.6292 45402TIP3 H1 7105 9.747 1.260 11.161 0.5337 -1.7547 2.2980 45402TIP3 H2 7106 9.841 1.372 11.123 -1.3375 -0.0773 2.4476 45403TIP3 OH2 7107 7.590 1.208 9.106 0.2741 -0.3276 0.0659 45403TIP3 H1 7108 7.524 1.257 9.057 0.5728 -1.4617 -1.5287 45403TIP3 H2 7109 7.539 1.152 9.165 -0.1773 -0.4959 -0.4674 45404TIP3 OH2 7110 9.999 1.405 9.146 -0.4012 -0.0615 -0.2591 45404TIP3 H1 7111 10.083 1.409 9.100 -0.6555 -0.8435 -0.7997 45404TIP3 H2 7112 9.957 1.489 9.126 -0.2677 -0.1624 -0.9945 45405TIP3 OH2 7113 7.585 11.134 13.147 -0.0250 0.5282 -0.0449 45405TIP3 H1 7114 7.645 11.098 13.081 -3.1423 -1.8908 -1.8337 45405TIP3 H2 7115 7.539 11.205 13.102 -0.2847 0.6723 0.4394 45406TIP3 OH2 7116 1.793 10.847 13.311 -0.1613 0.1769 0.3878 45406TIP3 H1 7117 1.735 10.838 13.235 -0.3170 -1.5499 0.6755 45406TIP3 H2 7118 1.868 10.790 13.290 -0.0910 -0.1154 1.4129 45407TIP3 OH2 7119 10.857 6.453 11.874 -0.3694 -0.1104 0.2707 45407TIP3 H1 7120 10.864 6.512 11.949 -0.7921 0.7271 -0.3467 45407TIP3 H2 7121 10.763 6.439 11.864 -0.2925 -0.5479 0.1353 45408TIP3 OH2 7122 0.583 10.646 5.739 0.7118 0.0260 -0.7017 45408TIP3 H1 7123 0.666 10.677 5.777 0.8730 -1.0191 -0.1657 45408TIP3 H2 7124 0.563 10.566 5.787 -1.5910 1.2173 0.4614 45409TIP3 OH2 7125 5.924 4.208 1.365 -0.6198 0.2551 0.1071 45409TIP3 H1 7126 5.999 4.212 1.307 -0.1619 -0.7680 0.5968 45409TIP3 H2 7127 5.956 4.163 1.444 -1.9555 -1.0750 -0.0506 45410TIP3 OH2 7128 7.302 6.882 14.663 -0.4114 0.6300 -0.0796 45410TIP3 H1 7129 7.384 6.856 14.703 0.1180 1.2487 -0.7298 45410TIP3 H2 7130 7.269 6.802 14.621 -0.4278 0.2499 0.6462 45411TIP3 OH2 7131 6.160 3.977 15.280 0.0698 -0.3502 0.2766 45411TIP3 H1 7132 6.231 4.014 15.229 0.9577 -2.0082 0.2636 45411TIP3 H2 7133 6.085 3.977 15.221 0.8531 -1.4246 -0.7508 45412TIP3 OH2 7134 1.162 9.398 9.738 -0.0961 0.8083 -0.1884 45412TIP3 H1 7135 1.123 9.455 9.672 -1.5266 0.7868 0.6006 45412TIP3 H2 7136 1.182 9.317 9.691 1.2985 1.6572 -1.1501 45413TIP3 OH2 7137 5.583 5.759 4.197 -0.6177 0.0241 0.1786 45413TIP3 H1 7138 5.577 5.746 4.102 -1.0021 0.6789 0.1083 45413TIP3 H2 7139 5.494 5.742 4.229 -0.2305 -1.4112 0.5921 45414TIP3 OH2 7140 6.071 0.268 4.373 0.0272 -0.1360 0.3181 45414TIP3 H1 7141 6.098 0.261 4.281 -2.2125 1.3929 -0.5197 45414TIP3 H2 7142 6.104 0.353 4.401 -1.8491 0.7722 -0.0604 45415TIP3 OH2 7143 3.647 2.152 13.444 0.5457 0.4211 -0.0306 45415TIP3 H1 7144 3.713 2.181 13.507 1.1948 -0.6078 -0.2159 45415TIP3 H2 7145 3.691 2.084 13.393 0.1421 1.4548 -1.8412 45416TIP3 OH2 7146 8.256 9.855 10.612 -0.3672 -0.4172 0.1059 45416TIP3 H1 7147 8.333 9.856 10.669 -0.1881 -2.0046 -0.0729 45416TIP3 H2 7148 8.292 9.852 10.523 -0.6425 2.1627 -0.1696 45417TIP3 OH2 7149 7.633 0.996 15.431 0.7563 -0.7004 -0.2169 45417TIP3 H1 7150 7.540 1.007 15.449 0.7559 -0.6908 -0.2242 45417TIP3 H2 7151 7.646 0.901 15.429 1.0246 -0.7138 1.1938 45418TIP3 OH2 7152 8.142 0.271 4.862 0.2810 0.5542 0.2626 45418TIP3 H1 7153 8.210 0.316 4.912 2.2111 -0.2507 -1.4801 45418TIP3 H2 7154 8.184 0.250 4.778 -1.6665 -1.2879 -0.3414 45419TIP3 OH2 7155 5.306 0.343 13.809 -0.4539 0.3394 0.2588 45419TIP3 H1 7156 5.361 0.396 13.867 1.6519 -0.3104 -1.0297 45419TIP3 H2 7157 5.363 0.272 13.780 -2.4353 -1.2279 -0.0652 45420TIP3 OH2 7158 11.966 0.464 14.510 -0.3397 0.5352 -0.9755 45420TIP3 H1 7159 12.042 0.495 14.462 1.0911 0.2253 0.9869 45420TIP3 H2 7160 11.966 0.369 14.499 -0.2714 0.5061 -0.7316 45421TIP3 OH2 7161 10.237 8.342 15.246 0.8473 0.3246 0.3346 45421TIP3 H1 7162 10.287 8.301 15.175 -0.9986 0.2378 -0.9965 45421TIP3 H2 7163 10.219 8.430 15.214 -1.1649 -0.1451 0.0164 45422TIP3 OH2 7164 11.471 11.784 1.705 0.0895 0.2127 0.1083 45422TIP3 H1 7165 11.378 11.760 1.698 0.3381 -0.8110 0.2111 45422TIP3 H2 7166 11.517 11.701 1.709 0.9926 0.7163 0.4665 45423TIP3 OH2 7167 7.324 5.136 12.855 0.3962 0.1306 0.5666 45423TIP3 H1 7168 7.279 5.217 12.878 -0.0850 1.0137 -2.9340 45423TIP3 H2 7169 7.255 5.080 12.819 1.5097 0.4423 -2.3037 45424TIP3 OH2 7170 4.031 4.156 4.146 0.4688 -0.1256 0.0167 45424TIP3 H1 7171 4.089 4.152 4.221 2.5478 2.7919 -1.2405 45424TIP3 H2 7172 4.082 4.119 4.074 -0.5908 -0.7371 -0.4446 45425TIP3 OH2 7173 2.882 8.684 0.213 -0.9660 0.1147 0.0361 45425TIP3 H1 7174 2.958 8.669 0.270 -1.5068 -0.3828 0.6290 45425TIP3 H2 7175 2.901 8.768 0.171 -1.1572 1.1520 1.9206 45426TIP3 OH2 7176 5.233 5.597 1.982 -0.0811 -0.1586 -0.0080 45426TIP3 H1 7177 5.228 5.518 2.036 0.9978 0.3649 0.8786 45426TIP3 H2 7178 5.321 5.596 1.944 0.1633 0.9155 0.4902 45427TIP3 OH2 7179 11.918 1.451 3.311 -0.2326 -0.2564 0.0370 45427TIP3 H1 7180 11.950 1.495 3.232 1.1536 0.2437 0.8292 45427TIP3 H2 7181 11.977 1.482 3.380 0.6619 -3.1365 0.7078 45428TIP3 OH2 7182 7.093 4.843 13.226 0.4299 1.0722 -0.2766 45428TIP3 H1 7183 7.148 4.828 13.149 1.3983 1.1918 0.3762 45428TIP3 H2 7184 7.144 4.904 13.280 -0.7986 1.9875 -0.1172 45429TIP3 OH2 7185 2.794 11.487 12.447 1.0704 -0.3511 -0.0505 45429TIP3 H1 7186 2.748 11.424 12.503 1.9919 -0.5735 0.4657 45429TIP3 H2 7187 2.781 11.571 12.491 -0.9109 0.0220 -1.1932 45430TIP3 OH2 7188 2.228 0.602 10.367 0.2113 -0.3168 -0.2791 45430TIP3 H1 7189 2.225 0.682 10.419 -0.6651 -0.0224 -0.7470 45430TIP3 H2 7190 2.237 0.633 10.277 0.9167 -0.7896 -0.3747 45431TIP3 OH2 7191 11.993 1.595 2.271 -0.3289 0.8384 0.1096 45431TIP3 H1 7192 12.076 1.574 2.228 -0.5091 0.3548 -0.0106 45431TIP3 H2 7193 11.962 1.511 2.306 -1.8718 0.5447 -1.7730 45432TIP3 OH2 7194 4.856 7.008 5.365 -0.2044 -0.2481 -0.1339 45432TIP3 H1 7195 4.859 6.965 5.450 -0.3636 0.0108 0.0033 45432TIP3 H2 7196 4.905 6.950 5.307 0.5652 -0.0472 0.3009 45433TIP3 OH2 7197 8.757 5.730 3.733 0.2235 -0.1977 0.1445 45433TIP3 H1 7198 8.734 5.748 3.824 -0.4009 -1.7543 0.3237 45433TIP3 H2 7199 8.844 5.690 3.738 0.5393 0.4541 -0.0261 45434TIP3 OH2 7200 7.014 3.787 8.877 -0.0899 0.5807 0.0306 45434TIP3 H1 7201 7.023 3.867 8.928 -0.6165 -0.0883 1.2038 45434TIP3 H2 7202 6.979 3.722 8.939 -5.4850 0.8827 -2.1681 45435TIP3 OH2 7203 10.123 11.692 4.033 -0.4969 0.1568 -0.3828 45435TIP3 H1 7204 10.205 11.656 4.067 1.4883 3.9240 -0.6898 45435TIP3 H2 7205 10.143 11.716 3.943 -2.1659 0.5633 -0.6714 45436TIP3 OH2 7206 9.180 3.019 15.169 0.0019 0.4554 0.6432 45436TIP3 H1 7207 9.112 2.969 15.215 -0.1545 -0.6435 -0.7272 45436TIP3 H2 7208 9.133 3.092 15.130 -0.3514 -0.1160 -0.0212 45437TIP3 OH2 7209 6.415 9.031 13.545 -0.4782 -0.1106 0.1694 45437TIP3 H1 7210 6.402 9.052 13.453 -2.1037 -0.3290 0.3276 45437TIP3 H2 7211 6.465 8.949 13.544 -0.5670 -0.1620 -0.5137 45438TIP3 OH2 7212 6.653 9.441 2.846 -0.0927 -0.1001 -0.0084 45438TIP3 H1 7213 6.596 9.492 2.788 -0.3612 -0.1406 0.2144 45438TIP3 H2 7214 6.660 9.356 2.803 0.2804 0.0926 -0.3339 45439TIP3 OH2 7215 9.468 5.361 12.173 -0.0329 -0.2480 -0.1098 45439TIP3 H1 7216 9.560 5.369 12.148 -0.3302 -0.6834 -1.3730 45439TIP3 H2 7217 9.441 5.451 12.192 1.1155 -0.2840 2.1088 45440TIP3 OH2 7218 11.931 2.262 2.268 0.6927 -0.4398 -0.0830 45440TIP3 H1 7219 12.023 2.271 2.241 0.4071 -0.6680 -1.1550 45440TIP3 H2 7220 11.910 2.345 2.309 0.1353 1.3202 -3.6062 45441TIP3 OH2 7221 5.448 3.629 15.313 -0.1678 -0.2427 0.0847 45441TIP3 H1 7222 5.426 3.535 15.317 -0.4666 -0.1549 0.7261 45441TIP3 H2 7223 5.412 3.658 15.229 0.4892 -0.8360 -0.4106 45442TIP3 OH2 7224 6.512 2.247 5.502 -0.8890 -0.6218 -0.8192 45442TIP3 H1 7225 6.538 2.287 5.419 -1.2409 0.1262 -0.5710 45442TIP3 H2 7226 6.484 2.320 5.557 -0.0070 -1.0242 0.2085 45443TIP3 OH2 7227 5.585 8.540 14.503 -0.2152 0.4406 0.0012 45443TIP3 H1 7228 5.549 8.526 14.591 -0.1074 -2.0804 -0.2949 45443TIP3 H2 7229 5.637 8.620 14.512 -1.8969 1.4515 1.6636 45444TIP3 OH2 7230 4.199 7.335 2.640 -0.2339 0.5479 0.1407 45444TIP3 H1 7231 4.136 7.285 2.587 0.6835 0.0879 -0.5392 45444TIP3 H2 7232 4.178 7.313 2.730 -0.6315 -0.1044 -0.1083 45445TIP3 OH2 7233 8.356 0.819 0.343 0.1633 -0.4512 -0.2435 45445TIP3 H1 7234 8.362 0.728 0.372 -0.4881 0.1231 1.8469 45445TIP3 H2 7235 8.295 0.816 0.269 -1.5174 -1.4729 1.1062 45446TIP3 OH2 7236 8.473 6.781 10.096 0.3387 0.2492 -0.5416 45446TIP3 H1 7237 8.488 6.759 10.004 -2.0635 -1.1523 -0.6629 45446TIP3 H2 7238 8.532 6.722 10.144 1.5793 0.9664 -1.1504 45447TIP3 OH2 7239 8.736 2.889 4.503 0.2234 0.0730 0.0538 45447TIP3 H1 7240 8.703 2.841 4.427 3.7299 0.1496 -1.7148 45447TIP3 H2 7241 8.693 2.974 4.499 -0.5401 -0.3519 -1.1518 45448TIP3 OH2 7242 8.720 4.199 12.237 0.4593 -0.7889 0.0829 45448TIP3 H1 7243 8.815 4.183 12.239 0.3439 -1.5067 0.0249 45448TIP3 H2 7244 8.699 4.205 12.143 0.4244 -0.7701 0.0919 45449TIP3 OH2 7245 3.679 2.604 5.660 -0.6464 0.1609 0.3517 45449TIP3 H1 7246 3.691 2.691 5.622 -1.3872 0.0542 -0.1415 45449TIP3 H2 7247 3.690 2.544 5.586 1.5134 -0.2998 0.9694 45450TIP3 OH2 7248 10.716 12.100 2.502 -0.1333 0.3112 -0.7160 45450TIP3 H1 7249 10.633 0.022 2.491 -0.1924 0.2889 -0.3739 45450TIP3 H2 7250 10.738 12.112 2.594 -0.1601 -0.3756 -0.6171 45451TIP3 OH2 7251 5.334 11.436 15.424 -0.3643 -0.2359 -0.6065 45451TIP3 H1 7252 5.282 11.425 15.344 0.0165 2.1352 -1.2750 45451TIP3 H2 7253 5.423 11.454 15.392 0.4795 -2.2375 0.4705 45452TIP3 OH2 7254 11.415 7.372 3.886 0.3339 0.3041 -0.6557 45452TIP3 H1 7255 11.381 7.385 3.798 -2.0253 -1.7091 -0.1442 45452TIP3 H2 7256 11.505 7.403 3.882 0.9046 -1.3958 -4.2587 45453TIP3 OH2 7257 5.384 4.474 14.419 -0.1195 -0.4424 0.1340 45453TIP3 H1 7258 5.471 4.491 14.455 0.5225 -3.9776 0.6423 45453TIP3 H2 7259 5.340 4.423 14.486 -2.1685 0.1924 -0.6442 45454TIP3 OH2 7260 2.789 1.431 13.670 0.0774 0.3801 -0.1338 45454TIP3 H1 7261 2.772 1.371 13.742 -1.0838 3.1986 2.1397 45454TIP3 H2 7262 2.850 1.384 13.613 0.4029 -2.3212 2.2271 45455TIP3 OH2 7263 4.918 0.845 13.863 -0.2476 -0.5021 0.3531 45455TIP3 H1 7264 4.929 0.863 13.770 0.1650 -1.5481 0.1783 45455TIP3 H2 7265 4.942 0.926 13.907 -0.0824 -0.1137 -0.4414 45456TIP3 OH2 7266 0.386 9.566 4.144 -0.3758 0.8675 -0.0152 45456TIP3 H1 7267 0.314 9.518 4.104 0.1919 -1.0483 1.0986 45456TIP3 H2 7268 0.437 9.599 4.070 -2.0300 1.7443 -0.8093 45457TIP3 OH2 7269 3.955 4.533 0.306 0.1170 0.0801 0.3109 45457TIP3 H1 7270 3.978 4.622 0.333 -0.2365 -0.1883 1.5281 45457TIP3 H2 7271 3.908 4.496 0.380 -0.4373 -0.8666 -0.4793 45458TIP3 OH2 7272 7.196 4.422 15.232 -0.2953 0.2172 0.1059 45458TIP3 H1 7273 7.230 4.481 15.164 0.1163 1.2874 1.1973 45458TIP3 H2 7274 7.198 4.335 15.192 0.3811 0.7544 -1.0797 45459TIP3 OH2 7275 11.359 9.990 5.224 -0.1690 0.1535 0.3776 45459TIP3 H1 7276 11.279 9.996 5.172 -0.8025 -1.0436 1.1740 45459TIP3 H2 7277 11.420 9.942 5.168 -1.2699 -2.2869 1.1484 45460TIP3 OH2 7278 10.104 1.014 1.102 -0.5424 -0.2197 0.0430 45460TIP3 H1 7279 10.172 0.968 1.053 -0.4833 -0.4234 0.3113 45460TIP3 H2 7280 10.102 0.970 1.187 -0.3354 0.4088 0.3854 45461TIP3 OH2 7281 4.191 2.632 2.831 -1.0887 -0.2068 0.0136 45461TIP3 H1 7282 4.253 2.684 2.881 -1.1920 -0.0683 -0.0003 45461TIP3 H2 7283 4.166 2.689 2.757 -4.6459 1.6180 2.3283 45462TIP3 OH2 7284 0.198 8.623 0.487 -0.4584 0.3345 0.7894 45462TIP3 H1 7285 0.224 8.536 0.517 -0.2962 0.3295 0.6385 45462TIP3 H2 7286 0.233 8.629 0.398 -2.4806 -0.3654 -0.1163 45463TIP3 OH2 7287 5.078 1.667 13.091 0.1933 0.1945 -0.6284 45463TIP3 H1 7288 5.142 1.634 13.154 -1.0829 1.2169 1.3180 45463TIP3 H2 7289 5.015 1.596 13.081 -1.0882 0.9285 1.4760 45464TIP3 OH2 7290 7.128 6.381 1.798 0.3292 0.0903 -0.0797 45464TIP3 H1 7291 7.050 6.325 1.792 0.4542 -0.0593 -0.2991 45464TIP3 H2 7292 7.155 6.394 1.708 1.0201 -0.5019 0.0346 45465TIP3 OH2 7293 0.261 11.434 0.543 -0.0647 0.7616 0.5330 45465TIP3 H1 7294 0.300 11.367 0.599 -1.4882 -0.6874 -0.1389 45465TIP3 H2 7295 0.280 11.404 0.454 -1.0581 1.0301 0.2216 45466TIP3 OH2 7296 9.979 11.379 14.294 0.8240 -0.1980 -0.2061 45466TIP3 H1 7297 9.909 11.314 14.285 0.1279 0.4989 0.1114 45466TIP3 H2 7298 9.963 11.419 14.380 3.5005 -2.2419 1.3928 45467TIP3 OH2 7299 6.585 5.358 4.011 0.1353 0.0050 0.4232 45467TIP3 H1 7300 6.667 5.316 3.988 -0.3624 -1.0201 0.4734 45467TIP3 H2 7301 6.535 5.290 4.056 -0.5405 0.7618 0.8420 45468TIP3 OH2 7302 1.140 5.904 0.980 0.0306 -0.6155 -0.3011 45468TIP3 H1 7303 1.214 5.928 1.036 0.5256 -0.3212 -1.0725 45468TIP3 H2 7304 1.072 5.875 1.042 0.3734 0.2049 0.4834 45469TIP3 OH2 7305 1.740 11.812 11.467 -0.0546 0.1175 0.1534 45469TIP3 H1 7306 1.777 11.892 11.505 0.3695 0.1962 -0.4192 45469TIP3 H2 7307 1.790 11.798 11.386 -0.9899 -0.0183 -0.4071 45470TIP3 OH2 7308 6.903 0.349 2.765 0.6597 0.0999 0.1474 45470TIP3 H1 7309 6.888 0.443 2.774 1.8828 0.1967 1.6548 45470TIP3 H2 7310 6.965 0.342 2.693 -0.9205 0.2506 -1.2862 45471TIP3 OH2 7311 9.553 4.725 5.320 0.2465 -0.3985 0.6729 45471TIP3 H1 7312 9.552 4.806 5.268 0.6251 0.8046 2.4501 45471TIP3 H2 7313 9.644 4.716 5.349 0.1804 -1.4130 0.5858 45472TIP3 OH2 7314 6.246 9.885 14.792 0.1851 -0.0319 -0.0602 45472TIP3 H1 7315 6.340 9.907 14.792 0.3905 -0.6969 2.0227 45472TIP3 H2 7316 6.207 9.948 14.852 -0.6538 -0.0471 -0.5660 45473TIP3 OH2 7317 0.943 1.406 13.855 0.4728 -0.1510 0.2301 45473TIP3 H1 7318 1.019 1.361 13.891 -0.0951 -1.0505 0.3263 45473TIP3 H2 7319 0.869 1.375 13.907 0.0396 0.7878 0.2072 45474TIP3 OH2 7320 9.804 10.289 4.964 0.4721 -0.6485 -0.0701 45474TIP3 H1 7321 9.813 10.346 4.888 1.3816 0.1734 0.6252 45474TIP3 H2 7322 9.744 10.335 5.022 -0.4311 -1.3996 -0.3841 45475TIP3 OH2 7323 1.917 7.437 2.400 -0.0890 -0.0635 -0.3479 45475TIP3 H1 7324 1.931 7.444 2.494 2.4921 0.9015 -0.7041 45475TIP3 H2 7325 1.984 7.375 2.370 0.1592 0.8075 -1.7029 45476TIP3 OH2 7326 9.156 8.163 10.181 -0.2717 -0.5219 0.1944 45476TIP3 H1 7327 9.229 8.215 10.148 -0.2780 0.3428 1.4795 45476TIP3 H2 7328 9.158 8.083 10.128 2.0740 -0.8700 0.6937 45477TIP3 OH2 7329 1.683 10.966 3.190 0.3487 0.4367 0.3013 45477TIP3 H1 7330 1.775 10.976 3.168 -0.1003 2.1023 -0.9840 45477TIP3 H2 7331 1.683 10.945 3.284 2.0643 -1.4765 -0.0437 45478TIP3 OH2 7332 10.049 6.543 1.568 0.0123 0.5158 0.3745 45478TIP3 H1 7333 10.076 6.634 1.560 -0.3913 0.6124 0.0918 45478TIP3 H2 7334 9.972 6.535 1.511 -0.2867 0.1368 0.8192 45479TIP3 OH2 7335 7.450 3.001 4.261 -0.2201 0.3111 -0.3094 45479TIP3 H1 7336 7.541 3.016 4.236 -0.3873 0.0494 -1.1083 45479TIP3 H2 7337 7.409 3.087 4.258 0.1278 0.5183 0.6127 45480TIP3 OH2 7338 2.194 8.142 13.972 -0.5260 -0.5092 0.2884 45480TIP3 H1 7339 2.282 8.128 14.008 0.3196 -1.6666 -1.9739 45480TIP3 H2 7340 2.201 8.225 13.925 -0.6060 -0.6507 0.0250 45481TIP3 OH2 7341 5.294 0.452 0.416 0.4148 0.7647 0.1675 45481TIP3 H1 7342 5.293 0.357 0.422 1.5012 0.7143 -0.3168 45481TIP3 H2 7343 5.202 0.476 0.408 0.1961 -0.3287 -0.8978 45482TIP3 OH2 7344 3.333 3.781 9.826 -0.1208 -0.4909 -0.3140 45482TIP3 H1 7345 3.272 3.780 9.899 1.2282 0.2411 0.8735 45482TIP3 H2 7346 3.279 3.800 9.749 -1.3715 0.2092 0.7003 45483TIP3 OH2 7347 1.895 10.142 1.638 1.1992 0.1051 0.3010 45483TIP3 H1 7348 1.824 10.123 1.700 1.7483 -0.3656 0.7963 45483TIP3 H2 7349 1.872 10.226 1.600 0.4876 0.0629 0.6260 45484TIP3 OH2 7350 7.503 0.798 9.671 -0.3578 -0.2829 0.1770 45484TIP3 H1 7351 7.410 0.814 9.689 -0.3105 0.4311 -0.1960 45484TIP3 H2 7352 7.507 0.783 9.577 -0.2430 -1.4313 0.3524 45485TIP3 OH2 7353 4.542 1.944 1.080 -0.0662 -0.3345 0.2067 45485TIP3 H1 7354 4.572 1.854 1.094 1.7471 0.0097 -1.0157 45485TIP3 H2 7355 4.614 1.998 1.114 0.8290 0.5555 -2.7499 45486TIP3 OH2 7356 5.676 10.869 3.806 0.1668 -0.1628 -0.4205 45486TIP3 H1 7357 5.736 10.858 3.733 1.4868 3.2626 0.0064 45486TIP3 H2 7358 5.732 10.880 3.883 -0.9427 2.1719 0.1343 45487TIP3 OH2 7359 10.828 2.362 12.478 -0.0317 0.1991 -0.2776 45487TIP3 H1 7360 10.797 2.424 12.544 0.5136 -0.3195 0.4831 45487TIP3 H2 7361 10.834 2.279 12.524 1.0908 -0.0153 -0.7696 45488TIP3 OH2 7362 1.834 11.306 0.222 0.0325 0.1572 -0.1195 45488TIP3 H1 7363 1.902 11.314 0.289 0.1113 1.7260 -0.3428 45488TIP3 H2 7364 1.752 11.311 0.271 0.0744 -0.4929 0.0255 45489TIP3 OH2 7365 10.970 2.902 0.900 0.0111 0.0572 0.4250 45489TIP3 H1 7366 10.999 2.819 0.938 -2.4603 -0.4541 1.4039 45489TIP3 H2 7367 10.909 2.877 0.831 1.4452 1.0756 -1.3010 45490TIP3 OH2 7368 10.574 4.693 10.041 -0.3692 0.6922 -0.9708 45490TIP3 H1 7369 10.541 4.713 9.954 0.1337 1.9659 -0.8793 45490TIP3 H2 7370 10.585 4.778 10.084 1.0842 0.1967 -0.2827 45491TIP3 OH2 7371 4.661 5.351 2.308 0.4670 0.2970 0.1886 45491TIP3 H1 7372 4.736 5.409 2.296 0.3809 0.0905 -1.5785 45491TIP3 H2 7373 4.695 5.264 2.287 -0.2146 0.1782 -0.4490 45492TIP3 OH2 7374 6.768 3.805 3.085 0.2414 0.3425 0.2437 45492TIP3 H1 7375 6.731 3.891 3.065 1.8716 1.2018 0.6992 45492TIP3 H2 7376 6.721 3.745 3.029 -1.8787 1.3284 0.8689 45493TIP3 OH2 7377 5.184 3.925 2.729 -0.0591 -0.4186 0.5102 45493TIP3 H1 7378 5.177 4.008 2.774 -0.6810 -0.6087 0.7638 45493TIP3 H2 7379 5.278 3.906 2.728 0.0663 0.1943 0.6044 45494TIP3 OH2 7380 8.843 1.063 3.429 0.2223 -0.0509 -0.2102 45494TIP3 H1 7381 8.776 1.006 3.467 -1.0572 -0.5667 -3.0029 45494TIP3 H2 7382 8.921 1.047 3.483 -1.2644 -1.1672 1.7265 45495TIP3 OH2 7383 1.772 9.419 1.396 0.4145 -0.3495 -0.2367 45495TIP3 H1 7384 1.857 9.452 1.365 -0.5173 4.5003 1.4278 45495TIP3 H2 7385 1.710 9.447 1.330 -0.1654 -2.6827 -0.7697 45496TIP3 OH2 7386 6.468 7.126 10.301 0.4438 0.0375 0.1730 45496TIP3 H1 7387 6.504 7.041 10.325 0.1810 -0.5213 -1.3273 45496TIP3 H2 7388 6.373 7.112 10.300 0.4588 -0.4939 -2.8191 45497TIP3 OH2 7389 9.290 10.071 12.038 -0.2142 0.0661 -0.6146 45497TIP3 H1 7390 9.196 10.071 12.052 -0.1916 0.6394 -0.4277 45497TIP3 H2 7391 9.301 10.052 11.945 -0.5023 -0.2336 -0.5861 45498TIP3 OH2 7392 6.751 1.696 13.203 -0.3989 -0.9576 -0.1790 45498TIP3 H1 7393 6.737 1.646 13.122 0.3294 0.6038 -1.3180 45498TIP3 H2 7394 6.821 1.648 13.247 1.1050 -0.3740 -1.8121 45499TIP3 OH2 7395 6.753 2.542 1.584 -0.0205 0.0589 -0.6095 45499TIP3 H1 7396 6.715 2.470 1.634 -0.7848 1.3029 0.6772 45499TIP3 H2 7397 6.830 2.568 1.634 -1.8125 2.5321 1.0760 45500TIP3 OH2 7398 4.588 2.393 11.046 0.1000 0.0568 -0.2547 45500TIP3 H1 7399 4.508 2.404 10.995 -0.0494 1.5603 0.2428 45500TIP3 H2 7400 4.557 2.364 11.132 0.0842 0.5126 -0.1021 45501TIP3 OH2 7401 2.000 6.908 2.453 0.1872 -0.2190 0.1580 45501TIP3 H1 7402 1.967 6.991 2.420 -2.0556 -1.1147 -0.0010 45501TIP3 H2 7403 2.042 6.929 2.536 -0.1352 1.0958 -0.0038 45502TIP3 OH2 7404 7.796 11.762 11.463 0.0597 0.0764 -0.5774 45502TIP3 H1 7405 7.717 11.726 11.503 -0.2296 2.6657 1.3888 45502TIP3 H2 7406 7.770 11.782 11.373 -0.6024 -1.7497 -0.8446 45503TIP3 OH2 7407 2.943 10.240 4.182 -0.2241 0.1241 0.6936 45503TIP3 H1 7408 3.038 10.245 4.192 0.0562 -0.0597 -1.3957 45503TIP3 H2 7409 2.909 10.294 4.253 1.4773 1.2042 0.7624 45504TIP3 OH2 7410 9.884 0.651 3.121 0.5620 -0.1414 -0.2457 45504TIP3 H1 7411 9.794 0.667 3.150 0.8267 2.3010 -0.5556 45504TIP3 H2 7412 9.877 0.639 3.026 0.4698 -0.8013 -0.1546 45505TIP3 OH2 7413 9.213 1.013 0.756 0.4817 -0.5961 -0.0626 45505TIP3 H1 7414 9.134 1.060 0.727 1.6539 3.5526 2.6246 45505TIP3 H2 7415 9.195 0.991 0.847 1.9227 -0.7316 0.2082 45506TIP3 OH2 7416 8.490 6.653 14.443 0.3910 -0.1985 -0.5039 45506TIP3 H1 7417 8.578 6.619 14.427 0.1994 -1.8353 1.5376 45506TIP3 H2 7418 8.432 6.587 14.408 0.0255 -1.6537 2.4798 45507TIP3 OH2 7419 11.526 0.918 0.664 0.1561 -0.1744 0.9160 45507TIP3 H1 7420 11.539 1.001 0.618 -0.6811 -0.1526 0.7015 45507TIP3 H2 7421 11.443 0.885 0.631 -1.0353 0.3538 3.1841 45508TIP3 OH2 7422 10.748 11.703 4.462 0.1787 0.0697 0.0545 45508TIP3 H1 7423 10.815 11.768 4.484 -1.6515 1.2526 2.7093 45508TIP3 H2 7424 10.784 11.620 4.493 0.6136 0.6142 1.0647 45509TIP3 OH2 7425 11.792 3.822 11.287 -0.3574 -0.1247 0.8624 45509TIP3 H1 7426 11.707 3.852 11.254 -0.7022 -0.3107 1.5623 45509TIP3 H2 7427 11.844 3.804 11.208 -1.3274 -1.0575 0.4184 45510TIP3 OH2 7428 5.939 6.508 10.346 -0.0762 0.3228 -0.5213 45510TIP3 H1 7429 5.962 6.427 10.300 -0.7435 -0.0107 -0.2793 45510TIP3 H2 7430 6.010 6.520 10.409 -1.1438 -1.3708 1.0882 45511TIP3 OH2 7431 2.110 11.557 15.111 -0.3419 1.2079 -0.0303 45511TIP3 H1 7432 2.170 11.628 15.135 -0.6608 0.8643 1.9566 45511TIP3 H2 7433 2.047 11.554 15.183 -0.2186 -1.2105 0.0621 45512TIP3 OH2 7434 1.871 4.261 15.265 0.4017 -0.4087 0.1437 45512TIP3 H1 7435 1.931 4.223 15.328 -0.6711 -1.1911 0.7319 45512TIP3 H2 7436 1.795 4.202 15.266 0.0281 0.0025 -1.2882 45513TIP3 OH2 7437 9.411 2.900 10.257 -0.1426 -0.2877 -0.2495 45513TIP3 H1 7438 9.387 2.944 10.339 -1.9535 -2.1505 0.3135 45513TIP3 H2 7439 9.333 2.906 10.202 0.6170 -0.1741 -1.3308 45514TIP3 OH2 7440 1.985 8.147 12.068 -0.0777 -0.3618 -0.3761 45514TIP3 H1 7441 1.897 8.162 12.103 0.7301 -0.6127 1.9816 45514TIP3 H2 7442 1.995 8.052 12.070 0.7683 -0.2818 0.9547 45515TIP3 OH2 7443 6.522 4.498 1.053 -0.2343 -0.2301 0.0354 45515TIP3 H1 7444 6.608 4.540 1.052 -0.5173 0.3702 0.5249 45515TIP3 H2 7445 6.529 4.429 1.119 -0.5817 0.8065 1.1764 45516TIP3 OH2 7446 11.546 1.529 12.090 0.0193 0.0556 0.0003 45516TIP3 H1 7447 11.601 1.473 12.035 2.1304 -0.6760 2.6008 45516TIP3 H2 7448 11.471 1.473 12.114 1.6034 -1.4525 1.7575 45517TIP3 OH2 7449 7.166 9.518 1.556 -0.4298 0.0696 0.4265 45517TIP3 H1 7450 7.108 9.504 1.480 0.7607 1.8337 -0.9005 45517TIP3 H2 7451 7.107 9.546 1.626 -1.3409 0.4922 -0.4785 45518TIP3 OH2 7452 11.289 8.165 4.346 0.2864 -0.2752 -0.1056 45518TIP3 H1 7453 11.238 8.201 4.273 -1.9931 -2.4111 0.3082 45518TIP3 H2 7454 11.227 8.162 4.419 1.3075 -2.0359 0.7413 45519TIP3 OH2 7455 5.227 4.393 4.561 -0.3696 0.3546 0.6930 45519TIP3 H1 7456 5.174 4.385 4.482 -0.8009 -0.6436 1.0674 45519TIP3 H2 7457 5.271 4.308 4.570 1.2223 1.1152 0.4585 45520TIP3 OH2 7458 5.211 0.958 15.400 0.1582 -0.1789 0.5697 45520TIP3 H1 7459 5.122 0.990 15.385 0.7696 0.9265 -1.0116 45520TIP3 H2 7460 5.230 0.981 0.031 -0.5886 1.1317 0.4201 45521TIP3 OH2 7461 12.096 7.494 14.874 0.3041 0.5504 0.5484 45521TIP3 H1 7462 12.053 7.505 14.959 -0.8110 0.0770 0.0682 45521TIP3 H2 7463 12.069 7.407 14.845 0.7406 0.6726 -0.2465 45522TIP3 OH2 7464 9.923 9.932 2.650 -0.5873 0.0758 -0.0092 45522TIP3 H1 7465 9.953 9.992 2.717 -0.8384 -0.1237 0.2854 45522TIP3 H2 7466 9.908 9.987 2.573 1.6364 0.0331 -0.5478 45523TIP3 OH2 7467 11.155 1.692 14.610 0.2722 0.5576 0.5321 45523TIP3 H1 7468 11.118 1.770 14.651 -1.7883 -0.3456 0.5032 45523TIP3 H2 7469 11.149 1.709 14.516 1.7080 1.1467 0.5082 45524TIP3 OH2 7470 7.346 3.030 0.653 -0.2674 0.4685 0.1383 45524TIP3 H1 7471 7.273 3.072 0.606 0.0349 -0.7529 -1.5199 45524TIP3 H2 7472 7.334 3.057 0.744 -0.4722 3.5936 -0.6696 45525TIP3 OH2 7473 0.526 10.648 13.624 0.1407 0.0355 0.0283 45525TIP3 H1 7474 0.438 10.623 13.596 0.8993 -0.2523 -2.3549 45525TIP3 H2 7475 0.547 10.589 13.696 -2.2007 1.2028 1.7827 45526TIP3 OH2 7476 2.586 2.994 13.203 0.1745 0.5586 0.6640 45526TIP3 H1 7477 2.627 2.910 13.182 0.1128 0.2730 1.6360 45526TIP3 H2 7478 2.603 3.048 13.126 1.1976 0.0151 0.4796 45527TIP3 OH2 7479 11.762 2.857 8.851 0.2333 0.6004 0.1020 45527TIP3 H1 7480 11.733 2.937 8.895 1.2134 0.4767 1.0304 45527TIP3 H2 7481 11.687 2.798 8.857 -0.0758 1.0251 0.5326 45528TIP3 OH2 7482 11.273 0.371 1.357 0.4015 0.6332 -0.2729 45528TIP3 H1 7483 11.264 0.428 1.433 0.1051 1.5860 -1.0081 45528TIP3 H2 7484 11.243 0.423 1.283 0.9383 -0.1780 -1.0964 45529TIP3 OH2 7485 4.786 0.258 2.066 -0.6695 0.0772 0.1725 45529TIP3 H1 7486 4.865 0.311 2.078 -0.9281 0.2679 1.1764 45529TIP3 H2 7487 4.785 0.237 1.973 0.2552 0.5565 0.0385 45530TIP3 OH2 7488 1.700 9.824 9.411 0.0805 0.6992 0.1645 45530TIP3 H1 7489 1.636 9.794 9.346 -0.0407 -0.2732 0.7160 45530TIP3 H2 7490 1.736 9.904 9.373 -0.9657 0.8944 -0.4736 45531TIP3 OH2 7491 5.089 9.872 1.944 -0.0858 -0.1949 -0.1448 45531TIP3 H1 7492 5.110 9.784 1.976 0.5521 0.9058 2.7802 45531TIP3 H2 7493 4.997 9.885 1.967 0.0823 0.2281 0.3132 45532TIP3 OH2 7494 2.100 6.575 1.374 0.3176 0.2727 0.0142 45532TIP3 H1 7495 2.176 6.632 1.364 0.9138 -0.6798 -1.0995 45532TIP3 H2 7496 2.081 6.545 1.285 -3.5751 3.1965 -0.4085 45533TIP3 OH2 7497 0.214 0.373 0.386 -0.2776 -0.3441 0.1727 45533TIP3 H1 7498 0.264 0.303 0.345 -0.4781 0.0345 -0.7426 45533TIP3 H2 7499 0.142 0.391 0.324 0.7118 1.8164 -0.4650 45534TIP3 OH2 7500 1.108 10.355 1.694 -0.3881 0.4450 -0.0026 45534TIP3 H1 7501 1.155 10.302 1.630 -0.5863 -0.5591 0.6568 45534TIP3 H2 7502 1.177 10.394 1.748 -0.2492 -1.2733 1.1573 45535TIP3 OH2 7503 0.152 1.204 14.260 0.2144 -0.1713 -0.1415 45535TIP3 H1 7504 0.111 1.167 14.338 -0.0360 0.0738 -0.1553 45535TIP3 H2 7505 0.101 1.170 14.187 -0.2715 0.5244 -0.1309 45536TIP3 OH2 7506 1.912 4.652 11.884 -0.2552 0.8335 -0.1522 45536TIP3 H1 7507 1.979 4.588 11.862 -0.8262 -0.5490 1.8648 45536TIP3 H2 7508 1.932 4.728 11.829 -0.0109 -1.2794 -3.1792 45537TIP3 OH2 7509 12.122 2.390 10.867 -0.2317 0.2721 -0.0272 45537TIP3 H1 7510 12.063 2.366 10.938 1.1551 2.2350 1.9086 45537TIP3 H2 7511 12.083 2.469 10.829 -0.6356 -0.4130 -1.0878 45538TIP3 OH2 7512 10.509 12.012 3.956 -0.0525 0.3127 -0.3714 45538TIP3 H1 7513 10.474 12.002 4.044 0.6617 -0.2462 -0.1455 45538TIP3 H2 7514 10.443 11.969 3.900 -0.3378 0.3663 -0.0796 45539TIP3 OH2 7515 5.023 4.067 2.541 1.1033 0.0562 0.3946 45539TIP3 H1 7516 5.065 4.036 2.461 0.2781 1.0610 -0.4532 45539TIP3 H2 7517 5.067 4.019 2.611 2.4755 -0.1686 -0.5815 45540TIP3 OH2 7518 5.088 11.014 0.203 0.4770 -0.0010 0.1879 45540TIP3 H1 7519 5.138 10.995 0.123 -0.9425 -1.4421 -0.4100 45540TIP3 H2 7520 5.070 10.927 0.241 -1.4692 0.4653 0.4253 45541TIP3 OH2 7521 11.205 11.795 13.279 0.1537 0.3208 0.2244 45541TIP3 H1 7522 11.155 11.851 13.219 0.1697 0.0294 -0.0629 45541TIP3 H2 7523 11.280 11.848 13.306 1.1956 -0.2086 -1.5110 45542TIP3 OH2 7524 10.565 0.568 13.434 -0.1147 0.2648 0.0132 45542TIP3 H1 7525 10.586 0.537 13.346 -0.3803 0.9374 -0.2956 45542TIP3 H2 7526 10.609 0.506 13.492 -1.2988 -1.1562 -0.5542 45543TIP3 OH2 7527 7.529 1.257 11.244 -0.0116 0.2096 -0.3036 45543TIP3 H1 7528 7.539 1.167 11.214 0.0505 0.2415 -0.3801 45543TIP3 H2 7529 7.444 1.259 11.288 0.5637 -0.2185 0.8878 45544TIP3 OH2 7530 4.422 1.714 14.119 -0.0312 0.0913 0.4222 45544TIP3 H1 7531 4.360 1.779 14.089 -1.1352 -1.1970 -0.1707 45544TIP3 H2 7532 4.448 1.744 14.206 -1.8051 0.4606 0.8601 45545TIP3 OH2 7533 2.955 5.328 1.213 0.5948 -0.5669 0.1654 45545TIP3 H1 7534 2.954 5.233 1.197 1.7550 -0.4607 -0.7053 45545TIP3 H2 7535 2.874 5.359 1.172 1.3587 -0.9059 -1.7456 45546TIP3 OH2 7536 6.434 1.141 5.047 -0.1782 -0.0234 0.5139 45546TIP3 H1 7537 6.520 1.134 5.089 -1.2249 -2.2497 2.5551 45546TIP3 H2 7538 6.394 1.218 5.088 1.1037 1.6377 -1.1741 45547TIP3 OH2 7539 0.778 1.230 3.276 0.0896 -0.5907 -0.3810 45547TIP3 H1 7540 0.687 1.251 3.255 -0.4908 -1.1301 1.4739 45547TIP3 H2 7541 0.793 1.270 3.362 1.5297 -0.7329 -0.5375 45548TIP3 OH2 7542 10.334 6.696 10.983 -0.2945 0.5186 0.2560 45548TIP3 H1 7543 10.307 6.642 10.908 -0.2521 0.1870 0.4790 45548TIP3 H2 7544 10.395 6.641 11.032 -1.6179 0.0546 1.4691 45549TIP3 OH2 7545 9.554 3.215 5.155 0.1250 -0.6757 0.6713 45549TIP3 H1 7546 9.642 3.193 5.124 -0.0675 -1.4186 0.6208 45549TIP3 H2 7547 9.507 3.132 5.152 -1.2141 0.0844 -1.3099 45550TIP3 OH2 7548 6.712 6.483 10.602 -0.6210 -0.2964 -0.0313 45550TIP3 H1 7549 6.707 6.456 10.694 -0.0805 1.0538 0.4185 45550TIP3 H2 7550 6.796 6.529 10.595 -1.8202 1.9713 -0.5172 45551TIP3 OH2 7551 11.194 7.283 1.490 0.1231 0.7127 0.1816 45551TIP3 H1 7552 11.244 7.240 1.421 0.6339 -0.0445 1.0037 45551TIP3 H2 7553 11.112 7.235 1.495 -0.0642 0.9981 -0.1433 45552TIP3 OH2 7554 6.851 0.704 4.572 0.2516 -0.0546 -0.2134 45552TIP3 H1 7555 6.761 0.735 4.567 -0.5698 -1.9902 1.3659 45552TIP3 H2 7556 6.891 0.760 4.640 0.5556 1.3853 -1.5191 45553TIP3 OH2 7557 9.442 3.651 3.866 0.5105 -0.1865 0.2110 45553TIP3 H1 7558 9.367 3.711 3.861 0.9793 0.6080 1.8696 45553TIP3 H2 7559 9.405 3.567 3.893 -0.0684 -0.4840 -1.4442 45554TIP3 OH2 7560 0.343 2.159 11.524 0.0145 -0.4657 0.5667 45554TIP3 H1 7561 0.311 2.248 11.511 1.4498 0.0290 0.1681 45554TIP3 H2 7562 0.265 2.106 11.538 -0.8334 0.9279 1.2381 45555TIP3 OH2 7563 3.890 8.614 0.483 -0.4050 0.3107 -0.2998 45555TIP3 H1 7564 3.798 8.640 0.472 -0.4552 0.1811 -0.1891 45555TIP3 H2 7565 3.898 8.532 0.435 -0.3666 0.2808 -0.2428 45556TIP3 OH2 7566 11.683 10.708 13.607 0.0603 0.4286 0.0407 45556TIP3 H1 7567 11.616 10.668 13.662 0.2613 -1.3647 -0.9431 45556TIP3 H2 7568 11.726 10.772 13.664 -0.3802 -0.6529 1.6465 45557TIP3 OH2 7569 8.920 4.401 11.255 0.1443 -0.1316 0.3099 45557TIP3 H1 7570 8.893 4.458 11.327 0.9802 -1.5102 1.7631 45557TIP3 H2 7571 8.838 4.383 11.208 -0.4828 0.5208 1.1092 45558TIP3 OH2 7572 9.694 5.037 4.044 0.4530 -0.3268 0.1622 45558TIP3 H1 7573 9.623 5.082 3.999 1.4900 -0.4180 -1.6562 45558TIP3 H2 7574 9.770 5.048 3.987 2.2369 0.7123 2.5096 45559TIP3 OH2 7575 8.119 11.812 9.426 0.0490 0.3624 -0.0449 45559TIP3 H1 7576 8.034 11.774 9.407 -0.0124 0.5239 -0.0884 45559TIP3 H2 7577 8.105 11.907 9.423 0.5439 0.4156 -1.4788 45560TIP3 OH2 7578 8.939 11.220 10.978 -0.6320 0.9511 0.4227 45560TIP3 H1 7579 9.001 11.176 10.921 -1.0569 4.6938 -3.3804 45560TIP3 H2 7580 8.989 11.241 11.057 1.8641 0.8322 -1.0539 45561TIP3 OH2 7581 11.855 3.212 2.488 -1.0368 0.0705 0.1184 45561TIP3 H1 7582 11.841 3.289 2.542 4.4447 2.0560 -0.5775 45561TIP3 H2 7583 11.916 3.158 2.538 -0.6622 -1.1144 -1.5228 45562TIP3 OH2 7584 7.547 8.244 11.263 0.0250 -0.2272 -0.1114 45562TIP3 H1 7585 7.455 8.246 11.237 0.6911 -1.0958 -2.9918 45562TIP3 H2 7586 7.572 8.335 11.272 -1.0064 0.0263 0.3240 45563TIP3 OH2 7587 0.702 5.913 4.454 -0.0626 -0.0313 -0.1922 45563TIP3 H1 7588 0.643 5.983 4.481 0.0016 0.8100 -2.0642 45563TIP3 H2 7589 0.771 5.957 4.405 -0.3632 -1.4043 -1.9822 45564TIP3 OH2 7590 9.712 11.997 11.608 -0.4054 0.6599 0.4596 45564TIP3 H1 7591 9.632 11.947 11.625 -0.4515 1.0196 1.3509 45564TIP3 H2 7592 9.727 11.986 11.514 1.2670 -3.5470 0.9948 45565TIP3 OH2 7593 5.756 11.581 1.708 0.2719 0.6532 -0.1814 45565TIP3 H1 7594 5.751 11.676 1.718 -0.6485 0.6525 -0.4966 45565TIP3 H2 7595 5.826 11.554 1.767 -1.6596 1.1648 2.5464 45566TIP3 OH2 7596 7.701 5.494 14.017 0.2342 0.4861 0.3278 45566TIP3 H1 7597 7.659 5.528 14.095 1.6066 0.7891 0.9602 45566TIP3 H2 7598 7.738 5.572 13.974 -0.6080 0.3406 -0.6988 45567TIP3 OH2 7599 7.570 5.984 12.973 -0.1163 -0.0934 -0.0332 45567TIP3 H1 7600 7.570 5.917 13.041 -1.0157 -0.5061 -0.4173 45567TIP3 H2 7601 7.564 6.067 13.020 -1.2083 -0.3970 0.3897 45568TIP3 OH2 7602 3.122 4.815 15.056 -0.3479 0.0862 -0.1404 45568TIP3 H1 7603 3.084 4.839 14.971 -0.4795 1.0408 0.1804 45568TIP3 H2 7604 3.050 4.822 15.118 -0.0304 0.3088 0.2066 45569TIP3 OH2 7605 10.177 2.298 4.068 -0.7862 -0.4691 0.7749 45569TIP3 H1 7606 10.134 2.240 4.131 -0.0283 -2.4054 -0.4305 45569TIP3 H2 7607 10.148 2.267 3.982 0.9124 -0.1228 0.0377 45570TIP3 OH2 7608 3.969 5.951 10.741 -0.2427 -0.2361 -0.1453 45570TIP3 H1 7609 3.964 5.876 10.682 -0.8827 0.7617 -1.4242 45570TIP3 H2 7610 4.043 6.003 10.708 -0.7217 0.4304 -0.1944 45571TIP3 OH2 7611 1.776 5.252 14.008 0.5040 0.1333 -0.6096 45571TIP3 H1 7612 1.746 5.163 13.988 0.1462 0.2590 -0.6522 45571TIP3 H2 7613 1.812 5.246 14.096 0.6422 -0.0907 -0.6795 45572TIP3 OH2 7614 8.520 10.833 12.304 -0.4627 0.0498 0.8762 45572TIP3 H1 7615 8.467 10.835 12.384 -0.9212 1.7197 0.5778 45572TIP3 H2 7616 8.576 10.910 12.311 0.7125 -0.7341 0.3592 45573TIP3 OH2 7617 6.709 6.166 12.877 -0.0488 -0.2586 0.3044 45573TIP3 H1 7618 6.793 6.191 12.838 0.0284 -0.1838 0.5157 45573TIP3 H2 7619 6.706 6.071 12.868 -0.0912 -0.2312 0.0006 45574TIP3 OH2 7620 4.984 11.728 2.078 -0.1214 0.3647 -0.1989 45574TIP3 H1 7621 5.014 11.660 2.138 -1.4312 -1.5042 -1.5370 45574TIP3 H2 7622 5.043 11.722 2.003 0.1517 1.1722 -0.0579 45575TIP3 OH2 7623 0.825 1.823 1.740 0.2457 -0.2904 -0.9342 45575TIP3 H1 7624 0.824 1.878 1.818 0.5580 -1.4606 -0.0675 45575TIP3 H2 7625 0.800 1.881 1.668 0.9495 1.0521 -0.1244 45576TIP3 OH2 7626 8.341 4.937 3.748 -0.1746 0.1468 0.8158 45576TIP3 H1 7627 8.382 4.891 3.675 1.5151 2.2850 0.3363 45576TIP3 H2 7628 8.305 4.866 3.803 -2.3626 -1.5237 -2.4207 45577TIP3 OH2 7629 5.083 7.755 13.452 -0.0791 -0.0352 -0.1627 45577TIP3 H1 7630 5.132 7.731 13.530 -0.8834 0.9211 0.6492 45577TIP3 H2 7631 5.007 7.697 13.452 -0.9664 1.0979 0.7043 45578TIP3 OH2 7632 3.846 11.751 4.048 -0.1466 0.0755 0.3653 45578TIP3 H1 7633 3.789 11.793 4.113 -1.9200 -0.9781 -0.4188 45578TIP3 H2 7634 3.822 11.793 3.965 2.0533 1.3699 0.3130 45579TIP3 OH2 7635 11.308 0.946 1.625 -0.2063 0.9741 0.3976 45579TIP3 H1 7636 11.251 1.008 1.671 -2.1485 1.1433 -2.0224 45579TIP3 H2 7637 11.278 0.949 1.534 2.3706 -0.5198 -0.5944 45580TIP3 OH2 7638 1.051 10.363 10.292 -0.1199 -0.0300 -0.2544 45580TIP3 H1 7639 1.132 10.408 10.267 -0.3296 0.0956 -0.7168 45580TIP3 H2 7640 0.996 10.431 10.331 0.4409 -0.3447 1.1397 45581TIP3 OH2 7641 0.858 2.409 4.208 -0.4549 -0.2266 0.3570 45581TIP3 H1 7642 0.939 2.416 4.258 -0.0253 -0.0248 -0.3638 45581TIP3 H2 7643 0.798 2.363 4.267 -0.0148 0.1533 1.1240 45582TIP3 OH2 7644 7.678 7.918 2.245 -0.2931 0.2920 0.8237 45582TIP3 H1 7645 7.710 7.859 2.313 1.8631 -0.4077 -0.7158 45582TIP3 H2 7646 7.692 7.871 2.163 -3.5822 0.7557 -0.1684 45583TIP3 OH2 7647 4.992 8.941 13.900 0.2970 0.0493 -1.1013 45583TIP3 H1 7648 5.054 8.962 13.970 0.4940 -0.3589 -1.1481 45583TIP3 H2 7649 4.998 9.014 13.839 -1.3313 1.4212 0.2753 45584TIP3 OH2 7650 7.791 4.064 12.801 0.4888 0.1619 0.2547 45584TIP3 H1 7651 7.755 4.143 12.842 -1.1699 -0.8682 0.8886 45584TIP3 H2 7652 7.886 4.079 12.799 0.3720 1.4213 1.9907 45585TIP3 OH2 7653 3.944 4.566 13.429 0.2980 -0.2474 0.1900 45585TIP3 H1 7654 3.993 4.483 13.431 1.2191 0.2652 2.3020 45585TIP3 H2 7655 3.885 4.558 13.355 1.5043 -2.1417 -0.6320 45586TIP3 OH2 7656 6.190 10.649 14.110 0.3888 0.4907 -0.2497 45586TIP3 H1 7657 6.264 10.675 14.055 1.5172 -0.1167 0.9374 45586TIP3 H2 7658 6.186 10.714 14.179 1.6059 -0.9606 1.2695 45587TIP3 OH2 7659 3.104 8.039 1.848 -0.0136 -0.0978 -0.0784 45587TIP3 H1 7660 3.097 7.996 1.763 -1.1734 1.8752 -1.0401 45587TIP3 H2 7661 3.115 7.967 1.910 0.8373 -1.5993 -1.8597 45588TIP3 OH2 7662 0.375 1.414 3.822 0.4546 0.3074 0.0141 45588TIP3 H1 7663 0.412 1.502 3.824 1.2216 -0.0226 1.7042 45588TIP3 H2 7664 0.401 1.379 3.737 0.4805 1.5582 -0.5093 45589TIP3 OH2 7665 7.329 10.233 1.554 -0.0852 0.7058 0.0392 45589TIP3 H1 7666 7.259 10.221 1.618 1.0859 -0.5134 1.1685 45589TIP3 H2 7667 7.306 10.312 1.507 -1.1395 1.5077 1.8121 45590TIP3 OH2 7668 6.987 11.093 14.597 0.0191 -0.2328 -0.3115 45590TIP3 H1 7669 7.028 11.006 14.604 -1.6069 -0.9919 0.3065 45590TIP3 H2 7670 6.937 11.089 14.516 0.8375 0.5478 -0.8632 45591TIP3 OH2 7671 1.319 7.101 0.212 0.3149 0.2419 -0.6128 45591TIP3 H1 7672 1.414 7.112 0.210 0.2574 0.6777 -1.5772 45591TIP3 H2 7673 1.286 7.176 0.261 0.5500 -0.7179 1.0945 45592TIP3 OH2 7674 6.428 7.169 5.036 -0.6278 -0.2115 0.4277 45592TIP3 H1 7675 6.521 7.183 5.054 -0.7387 0.5942 0.3905 45592TIP3 H2 7676 6.399 7.111 5.107 0.1636 -1.4734 -0.2374 45593TIP3 OH2 7677 11.132 9.561 11.945 -0.3874 -0.3168 0.0463 45593TIP3 H1 7678 11.109 9.602 11.861 -1.7154 -2.1762 -0.5757 45593TIP3 H2 7679 11.098 9.472 11.938 0.7336 -0.9625 2.0412 45594TIP3 OH2 7680 9.975 6.477 0.906 -0.0850 -0.1780 0.1680 45594TIP3 H1 7681 9.935 6.546 0.853 0.8786 -0.1145 -0.5092 45594TIP3 H2 7682 9.914 6.404 0.900 -0.3200 0.0589 -0.4757 45595TIP3 OH2 7683 9.939 5.183 5.765 -0.3784 0.5228 -0.1425 45595TIP3 H1 7684 9.868 5.145 5.816 -0.5474 0.4015 -0.4662 45595TIP3 H2 7685 9.989 5.235 5.828 -1.4845 1.6527 -0.1566 45596TIP3 OH2 7686 10.834 2.984 15.242 -0.0814 0.0077 0.6691 45596TIP3 H1 7687 10.898 3.018 15.180 -0.6519 0.6174 0.3987 45596TIP3 H2 7688 10.844 3.039 15.320 0.3168 -0.4566 0.9459 45597TIP3 OH2 7689 10.978 6.246 1.845 -0.1479 0.2675 -0.0272 45597TIP3 H1 7690 11.047 6.277 1.787 0.3953 0.6469 0.8049 45597TIP3 H2 7691 10.946 6.325 1.888 0.3755 -0.1562 1.1759 45598TIP3 OH2 7692 3.470 0.708 4.562 -0.3832 -0.1781 -0.4646 45598TIP3 H1 7693 3.520 0.651 4.619 0.0084 0.7102 0.1056 45598TIP3 H2 7694 3.425 0.649 4.502 -0.1483 -1.0819 0.2305 45599TIP3 OH2 7695 6.253 0.631 0.851 0.1403 0.4921 -0.2506 45599TIP3 H1 7696 6.348 0.638 0.841 0.2801 -1.4230 -0.6920 45599TIP3 H2 7697 6.229 0.706 0.906 1.5923 2.2176 -1.8439 45600TIP3 OH2 7698 4.224 4.182 5.892 -0.0713 0.0513 0.0439 45600TIP3 H1 7699 4.151 4.202 5.834 -0.0159 1.5006 0.4447 45600TIP3 H2 7700 4.286 4.134 5.836 -1.1628 -0.9027 -0.3812 45601TIP3 OH2 7701 8.531 9.263 14.126 -0.3446 -0.2629 0.0595 45601TIP3 H1 7702 8.598 9.195 14.129 -0.4643 -0.4158 -0.7060 45601TIP3 H2 7703 8.539 9.307 14.211 -1.4723 -2.3508 1.3024 45602TIP3 OH2 7704 11.513 11.696 0.960 0.0493 -0.0783 -0.7602 45602TIP3 H1 7705 11.491 11.765 1.023 0.3057 -1.5346 1.0283 45602TIP3 H2 7706 11.609 11.697 0.956 0.0438 -0.1570 -0.9322 45603TIP3 OH2 7707 0.944 3.716 0.328 0.3815 0.2772 0.7143 45603TIP3 H1 7708 0.922 3.779 0.396 -0.0395 0.4840 0.3950 45603TIP3 H2 7709 0.861 3.697 0.285 0.6899 0.4198 0.0334 45604TIP3 OH2 7710 10.067 2.986 1.516 -0.0519 -0.0859 -0.0511 45604TIP3 H1 7711 10.087 2.918 1.579 0.7580 -2.2223 -2.4325 45604TIP3 H2 7712 10.146 3.040 1.513 0.0724 -0.2410 0.4007 45605TIP3 OH2 7713 9.711 10.948 0.639 0.1712 -0.2385 -0.1366 45605TIP3 H1 7714 9.804 10.948 0.661 -0.1829 1.0421 1.5400 45605TIP3 H2 7715 9.672 10.884 0.699 -0.0817 -0.5580 -0.6374 45606TIP3 OH2 7716 7.830 8.967 3.560 0.4695 -0.3650 0.3640 45606TIP3 H1 7717 7.790 8.995 3.477 -0.2752 -0.5906 0.6393 45606TIP3 H2 7718 7.779 9.011 3.627 2.0738 1.0950 0.6871 45607TIP3 OH2 7719 7.559 4.101 9.532 -0.2386 -0.3723 0.0719 45607TIP3 H1 7720 7.539 4.020 9.485 -0.6760 -0.4269 0.3461 45607TIP3 H2 7721 7.497 4.102 9.604 -0.0491 0.0740 0.2280 45608TIP3 OH2 7722 5.564 9.262 13.533 -0.3536 0.6451 -0.2540 45608TIP3 H1 7723 5.521 9.196 13.588 0.9050 -0.1324 -0.1581 45608TIP3 H2 7724 5.512 9.264 13.453 0.5569 -1.8348 -1.0064 45609TIP3 OH2 7725 8.089 4.966 10.916 -0.4636 0.6736 0.4211 45609TIP3 H1 7726 8.059 5.010 10.995 -1.5356 1.2743 -0.2953 45609TIP3 H2 7727 8.009 4.949 10.866 0.0173 -1.1966 0.2096 45610TIP3 OH2 7728 1.103 7.063 14.018 0.0144 -0.7886 -0.6990 45610TIP3 H1 7729 1.167 7.081 14.088 -1.2570 0.8762 0.0877 45610TIP3 H2 7730 1.155 7.068 13.938 1.1921 -1.1056 0.0048 45611TIP3 OH2 7731 9.551 8.734 15.429 -0.0830 -0.1112 0.1227 45611TIP3 H1 7732 9.543 8.802 0.034 -2.0869 0.8041 -0.9616 45611TIP3 H2 7733 9.548 8.780 15.345 1.2662 -1.3265 -0.6329 45612TIP3 OH2 7734 3.381 3.333 12.045 0.2110 -0.2300 -0.0822 45612TIP3 H1 7735 3.360 3.422 12.016 -1.4250 -0.3534 0.6197 45612TIP3 H2 7736 3.371 3.336 12.140 -0.8861 -1.4001 -0.1361 45613TIP3 OH2 7737 4.136 6.132 0.025 -0.0544 0.3117 0.9071 45613TIP3 H1 7738 4.082 6.055 0.042 -0.0067 0.2839 0.9327 45613TIP3 H2 7739 4.141 6.177 0.109 2.4352 -1.2478 1.7161 45614TIP3 OH2 7740 0.681 1.552 3.997 -0.1010 -0.1782 -0.3093 45614TIP3 H1 7741 0.608 1.597 3.954 -1.4179 -0.8709 1.0899 45614TIP3 H2 7742 0.640 1.505 4.070 1.2808 -3.1727 -1.3270 45615TIP3 OH2 7743 6.591 0.489 0.248 -0.4681 -0.4549 -0.4032 45615TIP3 H1 7744 6.522 0.512 0.311 0.4199 2.4364 -0.3730 45615TIP3 H2 7745 6.668 0.536 0.279 0.5306 -0.6007 -2.5362 45616TIP3 OH2 7746 8.014 10.821 14.145 0.0246 0.3547 -0.5442 45616TIP3 H1 7747 8.105 10.849 14.161 -0.2060 -0.0487 1.8295 45616TIP3 H2 7748 8.019 10.766 14.068 1.9105 -0.1020 -0.1457 45617TIP3 OH2 7749 2.235 11.053 10.951 0.2323 0.0598 0.2148 45617TIP3 H1 7750 2.320 11.048 10.994 0.2161 1.0807 0.3914 45617TIP3 H2 7751 2.243 11.125 10.889 -0.3912 -0.0761 -0.0334 45618TIP3 OH2 7752 4.983 6.276 14.346 -0.0238 -0.5124 -0.0891 45618TIP3 H1 7753 4.952 6.357 14.386 1.1787 0.7159 -1.5695 45618TIP3 H2 7754 4.903 6.234 14.312 -0.4578 1.0491 -1.0778 45619TIP3 OH2 7755 1.472 6.835 6.395 0.0614 0.0950 0.4973 45619TIP3 H1 7756 1.506 6.746 6.389 -2.5219 -0.9166 -0.7670 45619TIP3 H2 7757 1.526 6.887 6.336 0.7718 -0.9332 0.2302 45620TIP3 OH2 7758 0.116 8.112 4.572 0.0406 0.0345 -0.0158 45620TIP3 H1 7759 0.143 8.194 4.614 -2.0791 0.6872 0.1859 45620TIP3 H2 7760 0.182 8.048 4.598 0.8530 1.3060 1.1646 45621TIP3 OH2 7761 9.683 3.630 3.973 -0.8010 0.0456 0.0483 45621TIP3 H1 7762 9.715 3.719 3.983 -1.1159 0.1612 0.0409 45621TIP3 H2 7763 9.588 3.639 3.967 -0.8123 -0.2606 -0.2836 45622TIP3 OH2 7764 9.534 10.083 2.523 0.1752 0.2082 0.1155 45622TIP3 H1 7765 9.493 10.136 2.456 -1.9739 -1.4638 -0.0274 45622TIP3 H2 7766 9.587 10.019 2.475 2.7975 2.0838 0.2869 45623TIP3 OH2 7767 0.048 5.603 4.902 0.2957 0.1514 0.4055 45623TIP3 H1 7768 0.046 5.671 4.834 0.2339 -1.0678 -0.8711 45623TIP3 H2 7769 12.082 5.569 4.905 0.2393 0.3591 1.2944 45624TIP3 OH2 7770 4.214 3.891 5.191 -0.0932 -0.1475 0.1402 45624TIP3 H1 7771 4.217 3.946 5.269 -0.6912 -0.4351 0.3692 45624TIP3 H2 7772 4.290 3.833 5.200 1.6922 1.8430 -1.0328 45625TIP3 OH2 7773 6.130 10.810 14.918 0.3153 0.5822 -0.1064 45625TIP3 H1 7774 6.068 10.884 14.923 0.3529 0.6237 -0.2667 45625TIP3 H2 7775 6.135 10.777 15.008 -0.2357 0.3382 -0.1613 45626TIP3 OH2 7776 0.600 11.371 15.433 -0.2308 -0.1309 0.1154 45626TIP3 H1 7777 0.662 11.372 15.359 -0.4267 -0.4067 -0.0583 45626TIP3 H2 7778 0.654 11.350 0.048 -0.3723 -2.4031 -0.3245 45627TIP3 OH2 7779 12.068 7.157 4.222 0.1452 0.2943 0.0732 45627TIP3 H1 7780 0.018 7.112 4.262 1.4130 -0.9855 -3.3256 45627TIP3 H2 7781 12.082 7.250 4.242 0.8937 -0.1896 2.0583 45628TIP3 OH2 7782 1.019 6.566 13.192 -0.0137 0.0918 -0.0018 45628TIP3 H1 7783 1.092 6.535 13.139 -1.9510 -1.3804 -2.0273 45628TIP3 H2 7784 1.015 6.660 13.175 2.1043 0.4339 1.1467 45629TIP3 OH2 7785 2.276 3.882 11.573 -0.0026 -0.0226 0.0150 45629TIP3 H1 7786 2.200 3.939 11.567 0.2383 0.1716 -1.6106 45629TIP3 H2 7787 2.336 3.915 11.506 0.5466 -1.5981 -0.3015 45630TIP3 OH2 7788 6.704 10.989 0.551 0.0609 -0.1071 -0.0797 45630TIP3 H1 7789 6.632 11.004 0.612 -1.0186 -1.0466 -1.0963 45630TIP3 H2 7790 6.662 10.976 0.466 1.5939 3.4219 -1.5893 45631TIP3 OH2 7791 0.962 3.668 2.190 0.3627 -0.8910 -0.0154 45631TIP3 H1 7792 0.938 3.738 2.128 1.8457 1.4320 1.8397 45631TIP3 H2 7793 0.887 3.662 2.249 1.1150 0.9048 1.2125 45632TIP3 OH2 7794 1.086 4.900 12.776 0.2271 -0.1717 0.0529 45632TIP3 H1 7795 1.170 4.884 12.734 1.2405 0.6961 1.6721 45632TIP3 H2 7796 1.106 4.953 12.853 -1.9896 1.5668 -0.4385 45633TIP3 OH2 7797 7.517 9.934 12.373 0.6251 0.3695 0.0799 45633TIP3 H1 7798 7.532 9.994 12.300 -0.4172 0.4148 -0.1241 45633TIP3 H2 7799 7.600 9.888 12.385 0.6966 0.0746 -1.4071 45634TIP3 OH2 7800 11.150 3.092 1.213 0.1044 0.4287 0.3732 45634TIP3 H1 7801 11.100 3.020 1.250 -0.6252 1.5460 1.6651 45634TIP3 H2 7802 11.156 3.156 1.284 3.3981 0.3750 0.3010 45635TIP3 OH2 7803 7.461 5.559 1.768 0.4876 -0.3839 -0.9078 45635TIP3 H1 7804 7.510 5.626 1.720 1.3882 -0.7863 -0.5661 45635TIP3 H2 7805 7.505 5.552 1.852 -1.2660 0.5342 0.1570 45636TIP3 OH2 7806 8.885 11.014 2.175 -0.2166 0.0802 1.0784 45636TIP3 H1 7807 8.799 11.009 2.216 -1.6174 1.0024 -1.4935 45636TIP3 H2 7808 8.910 10.923 2.159 -1.3915 -0.1778 0.6164 45637TIP3 OH2 7809 10.628 0.667 9.923 -0.2563 0.3977 0.5227 45637TIP3 H1 7810 10.693 0.737 9.923 -1.1761 1.2862 -0.5615 45637TIP3 H2 7811 10.549 0.707 9.888 -1.2799 -0.7738 1.3844 45638TIP3 OH2 7812 0.831 7.555 3.497 0.5072 0.0202 -0.4218 45638TIP3 H1 7813 0.825 7.465 3.466 1.1885 0.5230 -2.1039 45638TIP3 H2 7814 0.836 7.608 3.417 -0.4913 1.6096 0.5117 45639TIP3 OH2 7815 7.683 10.939 1.501 0.1938 0.4825 0.4381 45639TIP3 H1 7816 7.762 10.992 1.510 0.7716 -0.7585 4.3187 45639TIP3 H2 7817 7.627 10.968 1.573 -1.1433 -1.4620 0.2435 45640TIP3 OH2 7818 2.160 10.062 0.205 0.1489 -0.2655 1.0213 45640TIP3 H1 7819 2.119 10.055 0.119 -0.2452 -1.0969 1.2700 45640TIP3 H2 7820 2.254 10.059 0.187 0.0619 -0.8861 0.6543 45641TIP3 OH2 7821 5.877 9.474 1.618 0.6735 0.5122 -0.5303 45641TIP3 H1 7822 5.841 9.484 1.706 1.6116 1.6542 -0.2486 45641TIP3 H2 7823 5.972 9.474 1.630 0.8347 1.4495 -1.5920 45642TIP3 OH2 7824 6.914 4.246 14.272 0.2399 0.0778 -0.4251 45642TIP3 H1 7825 6.858 4.321 14.294 0.6031 0.2632 -0.1119 45642TIP3 H2 7826 6.986 4.251 14.335 2.0323 1.4077 -2.4140 45643TIP3 OH2 7827 9.216 3.820 4.817 -0.0395 -0.3682 -0.1455 45643TIP3 H1 7828 9.121 3.832 4.817 0.0663 0.6161 0.1729 45643TIP3 H2 7829 9.245 3.861 4.899 0.6226 -1.0111 -0.0471 45644TIP3 OH2 7830 1.601 5.639 14.084 -0.8713 -0.4586 0.0516 45644TIP3 H1 7831 1.665 5.659 14.152 -0.8123 2.8470 -0.8200 45644TIP3 H2 7832 1.519 5.676 14.116 -0.9338 0.7813 -1.3950 45645TIP3 OH2 7833 1.836 8.432 6.551 -0.0070 0.4047 0.8162 45645TIP3 H1 7834 1.833 8.336 6.552 0.5255 0.3148 -1.1540 45645TIP3 H2 7835 1.920 8.453 6.593 -0.0103 -0.0043 1.0356 45646TIP3 OH2 7836 10.887 8.796 10.713 -0.0546 -0.4822 -0.0882 45646TIP3 H1 7837 10.843 8.860 10.769 1.7169 0.4900 0.2952 45646TIP3 H2 7838 10.972 8.783 10.755 0.9576 -0.4418 -2.0214 45647TIP3 OH2 7839 4.813 8.297 0.186 0.4090 -0.3178 -0.0768 45647TIP3 H1 7840 4.822 8.388 0.214 1.8167 -0.3609 -0.3232 45647TIP3 H2 7841 4.733 8.295 0.135 0.3241 0.7685 0.0036 45648TIP3 OH2 7842 8.969 3.390 13.640 -0.2977 0.1777 0.3288 45648TIP3 H1 7843 9.021 3.310 13.639 -1.0080 -0.2917 -0.0801 45648TIP3 H2 7844 8.889 3.367 13.593 -0.3564 1.2391 -0.1208 45649TIP3 OH2 7845 2.249 9.554 15.399 -0.7599 0.2083 0.2453 45649TIP3 H1 7846 2.218 9.465 15.386 -0.6905 -0.0779 1.8311 45649TIP3 H2 7847 2.261 9.562 0.033 0.1689 1.5942 0.0447 45650TIP3 OH2 7848 9.220 2.189 13.904 0.6665 0.2234 -0.1077 45650TIP3 H1 7849 9.139 2.187 13.854 0.7411 0.9572 -0.2677 45650TIP3 H2 7850 9.217 2.110 13.958 0.5795 -0.5984 -1.2647 45651TIP3 OH2 7851 4.307 11.550 10.534 -0.4989 -0.4483 0.1301 45651TIP3 H1 7852 4.227 11.524 10.488 -1.3514 0.7493 0.8953 45651TIP3 H2 7853 4.377 11.525 10.474 -1.5655 1.1910 -1.9212 45652TIP3 OH2 7854 11.431 2.339 11.029 -0.3121 1.0307 0.1147 45652TIP3 H1 7855 11.456 2.294 11.110 -0.0938 0.0975 -0.4640 45652TIP3 H2 7856 11.381 2.274 10.980 1.0342 1.0027 -1.2811 45653TIP3 OH2 7857 4.338 4.780 12.690 0.1813 0.1561 0.4084 45653TIP3 H1 7858 4.253 4.765 12.731 1.4124 -3.5877 2.0144 45653TIP3 H2 7859 4.362 4.696 12.652 3.9073 0.4714 1.6210 45654TIP3 OH2 7860 5.268 0.445 5.141 0.2146 -0.0680 0.0064 45654TIP3 H1 7861 5.333 0.506 5.107 -1.6899 2.1080 0.0181 45654TIP3 H2 7862 5.276 0.453 5.236 0.3547 -0.2909 0.0143 45655TIP3 OH2 7863 12.043 2.210 4.458 0.8026 -0.5444 0.4324 45655TIP3 H1 7864 12.113 2.166 4.409 0.2420 -1.8122 0.7231 45655TIP3 H2 7865 12.089 2.260 4.526 1.4951 -0.0755 -0.3602 45656TIP3 OH2 7866 12.014 5.543 5.892 -0.0393 0.4808 0.5567 45656TIP3 H1 7867 11.934 5.522 5.844 -1.4055 1.5824 2.2112 45656TIP3 H2 7868 12.058 5.609 5.838 0.5144 -1.1133 -1.0339 45657TIP3 OH2 7869 10.039 7.421 12.100 0.2230 -0.1470 -0.0294 45657TIP3 H1 7870 9.978 7.469 12.156 3.4152 1.0027 2.8425 45657TIP3 H2 7871 10.101 7.488 12.070 2.5290 -1.7847 0.7959 45658TIP3 OH2 7872 9.056 5.170 4.625 -0.4313 0.7928 -0.0922 45658TIP3 H1 7873 9.056 5.079 4.653 -0.6459 0.7238 -0.3154 45658TIP3 H2 7874 9.104 5.171 4.543 -1.5079 0.6681 -0.7502 45659TIP3 OH2 7875 1.849 12.123 0.410 0.3667 -0.2614 0.0056 45659TIP3 H1 7876 1.882 0.004 0.320 0.2381 -0.7649 -0.0729 45659TIP3 H2 7877 1.782 12.054 0.407 1.4712 -1.4178 0.8279 45660TIP3 OH2 7878 9.986 2.626 14.835 -0.9094 0.0026 -0.5477 45660TIP3 H1 7879 10.065 2.656 14.880 -0.0810 -0.8536 -1.3747 45660TIP3 H2 7880 9.944 2.706 14.805 -0.3168 0.4768 -0.1422 45661TIP3 OH2 7881 2.158 5.084 13.939 0.0934 -0.0100 -0.4661 45661TIP3 H1 7882 2.087 5.055 13.882 0.5848 -1.1228 -0.5410 45661TIP3 H2 7883 2.234 5.090 13.881 -0.0036 1.5332 -0.4620 45662TIP3 OH2 7884 2.714 9.011 3.774 -0.4140 0.0893 0.0261 45662TIP3 H1 7885 2.652 9.046 3.838 0.9615 0.1797 1.3719 45662TIP3 H2 7886 2.773 8.956 3.825 1.3206 0.9279 -0.9635 45663TIP3 OH2 7887 10.820 5.705 11.732 0.5758 -0.3605 -0.3562 45663TIP3 H1 7888 10.870 5.756 11.796 1.3183 -0.2867 -0.9839 45663TIP3 H2 7889 10.863 5.620 11.730 -1.2736 -1.4490 1.4594 45664TIP3 OH2 7890 7.078 4.252 1.222 0.0842 0.0005 1.0052 45664TIP3 H1 7891 7.034 4.189 1.165 -0.6276 3.4585 -2.6839 45664TIP3 H2 7892 7.026 4.252 1.302 -2.2947 -1.2441 -0.4367 45665TIP3 OH2 7893 1.417 6.134 11.135 -0.3572 -0.4857 -0.7856 45665TIP3 H1 7894 1.450 6.044 11.141 -1.0778 -0.7797 -1.1551 45665TIP3 H2 7895 1.382 6.141 11.046 -0.7238 0.0226 -0.6052 45666TIP3 OH2 7896 3.749 2.774 10.887 0.2180 -0.1264 -0.2104 45666TIP3 H1 7897 3.771 2.731 10.969 -0.8247 -1.8910 -0.8179 45666TIP3 H2 7898 3.653 2.772 10.882 0.1336 1.8262 -0.5300 45667TIP3 OH2 7899 1.712 10.925 12.791 0.2143 0.2431 0.5987 45667TIP3 H1 7900 1.747 11.008 12.823 -0.2601 0.3654 0.8149 45667TIP3 H2 7901 1.692 10.941 12.699 1.3863 -0.0433 0.2850 45668TIP3 OH2 7902 8.493 2.040 0.921 0.5622 0.0712 0.6559 45668TIP3 H1 7903 8.400 2.020 0.924 0.5604 0.0007 0.1380 45668TIP3 H2 7904 8.497 2.136 0.917 0.4623 0.0258 -0.9527 45669TIP3 OH2 7905 1.777 7.235 14.506 0.0591 0.7585 -0.0629 45669TIP3 H1 7906 1.744 7.309 14.455 0.3486 0.6297 -0.4462 45669TIP3 H2 7907 1.822 7.180 14.441 2.5304 1.7811 0.6511 45670TIP3 OH2 7908 6.923 9.599 14.727 0.4080 0.1327 0.0010 45670TIP3 H1 7909 6.963 9.677 14.688 -0.7980 0.8970 0.2544 45670TIP3 H2 7910 6.873 9.559 14.656 0.8188 -0.2781 -0.0625 45671TIP3 OH2 7911 2.117 6.074 13.785 -0.5058 0.1791 -0.7250 45671TIP3 H1 7912 2.130 6.151 13.731 -1.1152 0.5667 -0.3326 45671TIP3 H2 7913 2.023 6.072 13.802 -0.4060 -0.2757 -0.1881 45672TIP3 OH2 7914 3.361 10.863 4.008 0.3840 -0.3488 -0.5406 45672TIP3 H1 7915 3.378 10.774 3.975 0.6265 -0.1219 -1.0290 45672TIP3 H2 7916 3.383 10.920 3.935 -0.3899 0.0805 -0.4476 45673TIP3 OH2 7917 11.010 5.817 10.325 -0.2529 -0.1318 0.2386 45673TIP3 H1 7918 10.949 5.765 10.272 -1.5723 1.8750 -0.3222 45673TIP3 H2 7919 11.097 5.795 10.291 -0.7455 -1.9070 0.0177 45674TIP3 OH2 7920 6.673 6.045 0.374 -0.4212 0.8978 0.0957 45674TIP3 H1 7921 6.585 6.082 0.363 -0.0330 1.9377 0.3717 45674TIP3 H2 7922 6.683 6.037 0.469 -1.3373 -2.0679 0.0392 45675TIP3 OH2 7923 0.072 9.035 3.184 0.1695 0.2809 -0.0044 45675TIP3 H1 7924 12.112 9.079 3.168 0.9191 1.7309 -0.1673 45675TIP3 H2 7925 0.052 8.942 3.179 -1.3710 0.6009 -0.3368 45676TIP3 OH2 7926 3.003 11.165 11.418 0.4045 0.6216 0.1165 45676TIP3 H1 7927 2.976 11.110 11.491 0.6834 -1.2829 -1.1570 45676TIP3 H2 7928 2.921 11.184 11.371 0.3257 1.2012 0.4816 45677TIP3 OH2 7929 11.471 10.476 0.676 -0.3300 0.2468 -0.8729 45677TIP3 H1 7930 11.464 10.569 0.696 -0.7062 -0.0427 0.4365 45677TIP3 H2 7931 11.560 10.453 0.701 -1.1467 -0.3641 1.7431 45678TIP3 OH2 7932 7.027 1.536 12.715 0.0141 -0.6098 0.5950 45678TIP3 H1 7933 7.043 1.622 12.754 -0.8149 -0.8725 1.5527 45678TIP3 H2 7934 7.086 1.533 12.639 -2.4159 2.2409 -1.6410 45679TIP3 OH2 7935 7.376 10.572 1.460 -0.5130 0.0596 -0.3502 45679TIP3 H1 7936 7.427 10.541 1.535 -0.6720 0.1752 -0.1930 45679TIP3 H2 7937 7.379 10.499 1.398 1.1588 0.6297 -1.0114 45680TIP3 OH2 7938 4.952 9.945 0.981 0.0225 -0.4488 -0.5054 45680TIP3 H1 7939 4.951 9.938 1.077 0.3882 -2.3933 -0.6015 45680TIP3 H2 7940 4.999 10.027 0.963 -0.6223 0.2777 0.9726 45681TIP3 OH2 7941 4.244 6.044 5.480 0.1825 0.4771 -0.1098 45681TIP3 H1 7942 4.310 6.026 5.413 0.6282 1.0996 0.1426 45681TIP3 H2 7943 4.244 5.966 5.535 1.0002 0.6129 0.1084 45682TIP3 OH2 7944 0.407 12.088 2.211 0.1529 -0.2070 -0.6357 45682TIP3 H1 7945 0.326 12.095 2.262 0.6485 0.1203 0.1160 45682TIP3 H2 7946 0.466 0.029 2.251 -0.0735 1.4490 -2.7946 45683TIP3 OH2 7947 11.066 3.634 4.057 -0.1031 -0.7483 -0.2101 45683TIP3 H1 7948 11.090 3.722 4.089 -0.2575 -1.0260 0.7010 45683TIP3 H2 7949 10.993 3.649 3.997 -1.9798 -0.4549 2.0172 45684TIP3 OH2 7950 9.159 5.728 0.450 -0.1208 0.7940 -0.1085 45684TIP3 H1 7951 9.148 5.639 0.415 1.2006 -0.6236 2.7931 45684TIP3 H2 7952 9.071 5.767 0.443 -0.7950 -0.8067 -1.1809 45685TIP3 OH2 7953 2.111 6.067 12.924 -0.4736 -0.0720 -0.6102 45685TIP3 H1 7954 2.107 5.978 12.959 0.9581 -0.7220 -1.9292 45685TIP3 H2 7955 2.205 6.085 12.916 -0.6990 1.9943 0.5829 45686TIP3 OH2 7956 10.906 4.363 3.361 0.0379 0.6439 -0.4598 45686TIP3 H1 7957 10.984 4.409 3.331 -0.6714 0.9539 -1.9605 45686TIP3 H2 7958 10.892 4.294 3.296 -0.5219 0.1304 0.1876 45687TIP3 OH2 7959 11.630 2.695 13.021 0.3000 -0.3545 0.2228 45687TIP3 H1 7960 11.712 2.702 13.071 0.6445 -1.7596 -0.1014 45687TIP3 H2 7961 11.599 2.785 13.014 1.2143 0.0874 1.3525 45688TIP3 OH2 7962 0.625 3.598 10.355 0.3388 -0.0022 -0.0710 45688TIP3 H1 7963 0.551 3.626 10.409 0.0149 -1.9627 0.5965 45688TIP3 H2 7964 0.694 3.577 10.418 0.6571 -0.3947 -0.5422 45689TIP3 OH2 7965 4.918 7.208 0.086 -0.4098 -0.1237 0.0231 45689TIP3 H1 7966 4.956 7.130 0.127 -1.4050 -0.4362 0.3748 45689TIP3 H2 7967 4.889 7.178 15.461 0.8116 0.3033 -0.5600 45690TIP3 OH2 7968 7.023 11.153 3.472 0.1847 -0.1605 0.1066 45690TIP3 H1 7969 6.958 11.140 3.404 0.8759 -1.3096 -0.3554 45690TIP3 H2 7970 7.095 11.094 3.449 0.9284 0.2865 1.1891 45691TIP3 OH2 7971 2.367 11.070 5.146 -0.0142 0.0535 0.1883 45691TIP3 H1 7972 2.277 11.046 5.122 -0.7337 0.1938 2.5114 45691TIP3 H2 7973 2.421 11.028 5.079 -1.7450 -0.9696 -0.6492 45692TIP3 OH2 7974 3.970 0.005 13.823 -0.3103 -0.0948 0.1796 45692TIP3 H1 7975 4.027 0.034 13.893 1.8860 -1.6092 -0.8872 45692TIP3 H2 7976 4.003 0.050 13.745 0.8834 -2.6134 -0.8430 45693TIP3 OH2 7977 7.214 4.074 10.941 0.7313 0.2575 0.0228 45693TIP3 H1 7978 7.125 4.093 10.910 0.4659 0.3545 0.8105 45693TIP3 H2 7979 7.211 4.094 11.035 1.6220 0.3756 0.0336 45694TIP3 OH2 7980 1.587 4.225 9.900 0.2701 0.1294 0.1480 45694TIP3 H1 7981 1.567 4.201 9.810 0.8845 0.4026 -0.0640 45694TIP3 H2 7982 1.501 4.236 9.942 -0.0195 0.4873 -0.5298 45695TIP3 OH2 7983 8.311 11.358 3.085 0.3657 0.3026 0.1825 45695TIP3 H1 7984 8.318 11.340 3.179 -0.5476 3.1226 0.8870 45695TIP3 H2 7985 8.394 11.327 3.048 0.8131 -0.7053 1.9289 45696TIP3 OH2 7986 10.646 9.454 4.458 0.5395 -0.0739 -0.3621 45696TIP3 H1 7987 10.649 9.549 4.442 -1.3949 0.4208 1.7112 45696TIP3 H2 7988 10.592 9.420 4.387 0.6714 0.4806 -0.7360 45697TIP3 OH2 7989 8.266 0.495 12.909 0.5555 0.3199 -0.2707 45697TIP3 H1 7990 8.357 0.524 12.915 0.3099 1.0056 0.2192 45697TIP3 H2 7991 8.228 0.548 12.840 0.3329 0.5637 0.0360 45698TIP3 OH2 7992 9.139 9.925 0.134 -0.0692 -0.0324 0.4668 45698TIP3 H1 7993 9.187 9.968 0.063 -0.6087 -1.2184 -0.6654 45698TIP3 H2 7994 9.208 9.882 0.186 0.2073 -0.8010 -0.5037 45699TIP3 OH2 7995 8.652 1.090 12.578 -0.0542 -0.6724 -0.3304 45699TIP3 H1 7996 8.646 1.095 12.483 -1.9500 2.0137 -0.1788 45699TIP3 H2 7997 8.564 1.111 12.609 0.8055 -0.2673 2.0461 45700TIP3 OH2 7998 1.725 9.187 0.002 0.6223 0.0454 0.5739 45700TIP3 H1 7999 1.658 9.152 15.404 -0.0775 -2.2672 2.5815 45700TIP3 H2 8000 1.678 9.204 0.084 2.0297 0.8253 1.2479 45701TIP3 OH2 8001 2.759 10.134 4.657 -0.4220 -0.1826 0.4589 45701TIP3 H1 8002 2.718 10.080 4.589 0.7299 0.3664 -0.7159 45701TIP3 H2 8003 2.705 10.214 4.659 -0.9004 -0.5105 0.7219 45702TIP3 OH2 8004 3.125 3.367 12.592 -0.3126 0.0449 -0.3574 45702TIP3 H1 8005 3.075 3.381 12.512 0.0271 1.2678 -0.3745 45702TIP3 H2 8006 3.126 3.272 12.603 -0.5474 -0.1345 -1.6835 45703TIP3 OH2 8007 0.030 11.829 4.160 -0.2978 0.4920 -0.6518 45703TIP3 H1 8008 0.016 11.908 4.107 -1.7545 0.6193 -0.1443 45703TIP3 H2 8009 12.121 11.854 4.247 0.6508 -0.1892 -0.0943 45704TIP3 OH2 8010 2.780 3.890 9.946 0.3268 0.5165 -0.1006 45704TIP3 H1 8011 2.758 3.880 10.039 -3.7636 1.0178 -0.8195 45704TIP3 H2 8012 2.760 3.981 9.927 0.7717 0.3289 -1.5376 45705TIP3 OH2 8013 7.945 5.924 14.676 0.1921 -0.1215 -0.5639 45705TIP3 H1 8014 8.021 5.892 14.724 0.8303 2.7005 0.4514 45705TIP3 H2 8015 7.870 5.886 14.722 0.9058 -0.5556 0.2603 45706TIP3 OH2 8016 4.232 5.498 2.859 -0.2299 -0.3336 -0.4809 45706TIP3 H1 8017 4.193 5.440 2.793 1.4942 -0.9120 -1.0298 45706TIP3 H2 8018 4.227 5.448 2.941 -3.4660 0.8404 0.2080 45707TIP3 OH2 8019 10.860 7.452 14.564 -0.3048 -0.2252 -0.5010 45707TIP3 H1 8020 10.827 7.363 14.554 -2.2416 0.5287 -1.2954 45707TIP3 H2 8021 10.782 7.508 14.556 1.0122 1.6063 -1.4090 45708TIP3 OH2 8022 11.514 5.024 14.435 -0.1486 0.0328 -0.0215 45708TIP3 H1 8023 11.462 5.072 14.500 -1.1374 0.2104 -0.9045 45708TIP3 H2 8024 11.510 4.933 14.464 0.2892 0.2412 0.7195 45709TIP3 OH2 8025 7.747 0.521 9.707 0.0298 -0.6055 -0.0089 45709TIP3 H1 8026 7.716 0.487 9.623 -0.4606 -1.5981 0.5636 45709TIP3 H2 8027 7.827 0.471 9.725 -0.6613 -1.4623 0.8066 45710TIP3 OH2 8028 5.065 8.631 5.728 0.3131 0.4226 0.5239 45710TIP3 H1 8029 4.999 8.603 5.792 -0.1809 -0.1283 -0.1998 45710TIP3 H2 8030 5.045 8.579 5.650 0.8314 1.1642 -0.1138 45711TIP3 OH2 8031 6.583 2.841 4.028 -0.0531 0.6706 -0.0157 45711TIP3 H1 8032 6.521 2.768 4.032 -0.1641 0.7822 0.4546 45711TIP3 H2 8033 6.639 2.822 3.953 -1.2388 1.0294 -1.0201 45712TIP3 OH2 8034 7.827 8.357 4.858 -0.1529 -0.3144 -0.1480 45712TIP3 H1 8035 7.897 8.358 4.793 -1.5225 1.6250 -1.7391 45712TIP3 H2 8036 7.823 8.447 4.890 -1.5986 -0.5010 0.2688 45713TIP3 OH2 8037 6.373 10.992 11.386 -0.1998 1.0566 0.4258 45713TIP3 H1 8038 6.409 11.056 11.324 1.1183 -0.2848 -0.2593 45713TIP3 H2 8039 6.374 10.909 11.338 -2.1228 0.5264 1.1932 45714TIP3 OH2 8040 9.103 10.663 4.844 -0.2119 -0.2028 -0.7459 45714TIP3 H1 8041 9.140 10.607 4.776 1.2072 -1.3515 0.8797 45714TIP3 H2 8042 9.114 10.752 4.811 0.0195 -0.7455 -2.2024 45715TIP3 OH2 8043 1.152 7.163 15.450 0.9336 0.0346 -0.6758 45715TIP3 H1 8044 1.065 7.166 0.027 0.7720 -0.2942 -1.0164 45715TIP3 H2 8045 1.209 7.138 0.062 1.0590 2.1995 0.0565 45716TIP3 OH2 8046 2.566 10.943 3.529 0.3941 0.0090 1.0631 45716TIP3 H1 8047 2.662 10.942 3.526 0.3696 0.2602 -0.0153 45716TIP3 H2 8048 2.544 11.035 3.544 0.3095 0.0749 0.5509 45717TIP3 OH2 8049 5.779 5.149 3.153 -0.4272 -0.3058 0.2401 45717TIP3 H1 8050 5.726 5.071 3.167 -0.4961 -0.0456 1.5721 45717TIP3 H2 8051 5.869 5.118 3.153 -0.5258 -0.6929 -1.6199 45718TIP3 OH2 8052 6.590 5.705 13.847 0.0330 0.4206 0.0880 45718TIP3 H1 8053 6.641 5.625 13.849 -1.8879 -0.8434 1.0881 45718TIP3 H2 8054 6.603 5.745 13.932 2.3775 2.1871 -0.9873 45719TIP3 OH2 8055 7.077 9.224 3.931 -0.1871 -0.1894 -0.1922 45719TIP3 H1 8056 7.109 9.234 4.021 -0.1986 -1.1262 -0.0740 45719TIP3 H2 8057 6.983 9.239 3.938 -0.1758 -0.1770 -0.0605 45720TIP3 OH2 8058 9.573 3.626 3.593 0.1702 -0.3470 -0.7689 45720TIP3 H1 8059 9.546 3.581 3.513 0.0348 -0.0694 -0.8805 45720TIP3 H2 8060 9.504 3.604 3.656 -0.4697 0.5733 -1.1277 45721TIP3 OH2 8061 8.976 1.628 0.390 0.8004 0.0028 0.2551 45721TIP3 H1 8062 9.012 1.695 0.448 0.6846 0.0046 0.3245 45721TIP3 H2 8063 8.891 1.606 0.428 0.4744 0.4167 -0.2358 45722TIP3 OH2 8064 4.332 7.205 10.336 0.1896 0.2076 -0.2487 45722TIP3 H1 8065 4.389 7.152 10.392 0.2474 -0.1570 -0.6468 45722TIP3 H2 8066 4.350 7.295 10.362 -1.2644 -0.0026 1.7546 45723TIP3 OH2 8067 5.033 9.617 14.247 -0.0009 -0.1953 0.2903 45723TIP3 H1 8068 5.022 9.534 14.292 1.0915 -0.4987 0.0465 45723TIP3 H2 8069 5.128 9.624 14.232 0.0919 1.6424 1.3622 45724TIP3 OH2 8070 1.075 5.809 14.147 -0.2556 0.1674 -0.6768 45724TIP3 H1 8071 1.012 5.740 14.169 0.9428 -0.6102 0.4805 45724TIP3 H2 8072 1.044 5.886 14.194 0.4120 -0.5917 1.0682 45725TIP3 OH2 8073 1.018 7.530 11.067 0.2178 0.0018 0.8495 45725TIP3 H1 8074 1.099 7.494 11.033 -0.6071 -1.3459 0.2146 45725TIP3 H2 8075 1.025 7.519 11.162 0.2165 -1.4421 0.7122 45726TIP3 OH2 8076 2.153 10.676 14.549 -0.3060 -0.6237 0.2331 45726TIP3 H1 8077 2.159 10.758 14.500 1.6708 -1.6225 -1.3163 45726TIP3 H2 8078 2.090 10.624 14.500 0.4770 -1.0251 -0.3626 45727TIP3 OH2 8079 0.504 6.137 10.979 -0.4389 0.0690 0.1068 45727TIP3 H1 8080 0.464 6.074 10.920 -0.1728 -2.6406 2.5911 45727TIP3 H2 8081 0.443 6.145 11.052 1.0920 -0.0535 1.4737 45728TIP3 OH2 8082 3.213 4.288 14.011 -0.9840 0.0761 -0.1435 45728TIP3 H1 8083 3.129 4.250 14.035 -0.6580 -0.5156 0.0721 45728TIP3 H2 8084 3.206 4.306 13.917 -1.2058 -0.3499 -0.2084 45729TIP3 OH2 8085 4.354 7.537 11.094 0.3750 0.0732 0.4217 45729TIP3 H1 8086 4.321 7.623 11.124 1.9788 0.0967 2.3161 45729TIP3 H2 8087 4.398 7.556 11.012 -0.6497 0.7590 -0.0052 45730TIP3 OH2 8088 9.903 9.878 0.706 0.1634 0.2799 0.1927 45730TIP3 H1 8089 9.965 9.908 0.772 1.3868 -0.4154 -0.6033 45730TIP3 H2 8090 9.941 9.904 0.623 -1.4948 1.3902 -0.2731 45731TIP3 OH2 8091 5.773 2.641 12.711 0.1002 0.0974 0.5159 45731TIP3 H1 8092 5.821 2.708 12.662 1.2136 -1.4359 -0.5640 45731TIP3 H2 8093 5.744 2.579 12.645 -0.0990 -0.9833 1.5892 45732TIP3 OH2 8094 1.019 8.134 11.570 0.0357 0.1938 -0.2148 45732TIP3 H1 8095 1.063 8.213 11.537 0.9880 0.0036 0.5635 45732TIP3 H2 8096 1.089 8.069 11.576 -0.9465 -1.0882 -1.9607 45733TIP3 OH2 8097 4.578 0.290 10.593 -0.1255 0.4755 0.7621 45733TIP3 H1 8098 4.609 0.279 10.502 -0.9176 -0.7305 0.6120 45733TIP3 H2 8099 4.658 0.305 10.643 0.3738 0.6955 -0.0779 45734TIP3 OH2 8100 6.664 1.703 0.564 -0.3226 -0.2304 0.2331 45734TIP3 H1 8101 6.677 1.663 0.479 0.4151 -2.5464 1.3663 45734TIP3 H2 8102 6.733 1.769 0.571 0.1807 -0.6687 -0.5823 45735TIP3 OH2 8103 5.691 7.976 14.886 0.3499 0.1863 -0.1444 45735TIP3 H1 8104 5.608 7.953 14.926 0.0500 0.1155 -0.7972 45735TIP3 H2 8105 5.746 8.004 14.959 -0.4107 0.7381 0.2218 45736TIP3 OH2 8106 9.859 8.920 5.245 -0.1344 0.4939 -0.6176 45736TIP3 H1 8107 9.768 8.906 5.222 0.2921 -0.3216 -1.9081 45736TIP3 H2 8108 9.860 8.918 5.341 -1.2792 -0.7796 -0.5987 45737TIP3 OH2 8109 7.584 3.716 11.938 0.0670 0.3115 -0.0342 45737TIP3 H1 8110 7.601 3.802 11.899 -0.0195 1.3224 2.0377 45737TIP3 H2 8111 7.521 3.733 12.008 -0.5614 -1.5902 -0.0746 45738TIP3 OH2 8112 11.663 0.138 2.146 0.0067 -0.3608 0.1372 45738TIP3 H1 8113 11.585 0.086 2.125 1.1436 -1.5403 -1.3510 45738TIP3 H2 8114 11.718 0.079 2.198 -0.3302 0.6960 1.7938 45739TIP3 OH2 8115 5.525 8.741 13.568 0.1333 0.0995 0.0378 45739TIP3 H1 8116 5.469 8.664 13.575 0.3501 -0.0410 0.2394 45739TIP3 H2 8117 5.529 8.759 13.474 -0.5628 0.3454 0.0574 45740TIP3 OH2 8118 11.355 7.399 2.620 -0.0897 -0.5211 -0.1484 45740TIP3 H1 8119 11.363 7.478 2.674 -0.2035 0.5052 -1.5601 45740TIP3 H2 8120 11.417 7.413 2.548 1.3514 -2.6604 0.6142 45741TIP3 OH2 8121 5.835 1.044 0.248 -0.1155 0.2608 0.4467 45741TIP3 H1 8122 5.778 0.997 0.309 -1.5630 0.5981 -0.5763 45741TIP3 H2 8123 5.785 1.047 0.166 1.7285 -0.1191 -0.7633 45742TIP3 OH2 8124 5.769 9.375 2.450 0.1382 -0.4030 0.3448 45742TIP3 H1 8125 5.699 9.386 2.386 -1.9055 -0.8131 2.3498 45742TIP3 H2 8126 5.849 9.386 2.401 -1.3265 -0.1032 -2.1355 45743TIP3 OH2 8127 0.446 3.276 11.619 -0.3037 -0.2199 0.1413 45743TIP3 H1 8128 0.374 3.265 11.557 0.4881 0.4204 -0.9222 45743TIP3 H2 8129 0.412 3.240 11.702 -1.7267 -0.1867 -0.4012 45744TIP3 OH2 8130 7.545 1.304 9.481 -0.1977 0.8202 0.2844 45744TIP3 H1 8131 7.617 1.243 9.497 0.2413 1.7446 2.1209 45744TIP3 H2 8132 7.466 1.250 9.488 0.2229 0.2866 0.9958 45745TIP3 OH2 8133 0.185 11.615 10.543 -0.0674 0.2521 0.7693 45745TIP3 H1 8134 0.263 11.617 10.597 1.3639 1.1762 -1.1919 45745TIP3 H2 8135 0.159 11.707 10.535 0.2384 0.2407 -0.6964 45746TIP3 OH2 8136 8.848 0.574 13.586 -0.2436 -0.2517 0.1613 45746TIP3 H1 8137 8.861 0.661 13.624 0.6694 0.2217 -1.1477 45746TIP3 H2 8138 8.897 0.516 13.645 -3.3120 -0.4353 2.8156 45747TIP3 OH2 8139 6.470 3.915 10.139 0.0212 0.0001 0.0544 45747TIP3 H1 8140 6.462 3.865 10.220 -0.2315 0.7666 0.5149 45747TIP3 H2 8141 6.383 3.911 10.099 -0.1212 0.4355 0.3148 45748TIP3 OH2 8142 1.605 7.073 15.345 -0.5972 -0.7693 -0.1051 45748TIP3 H1 8143 1.522 7.066 15.299 -1.0042 -1.4378 0.6967 45748TIP3 H2 8144 1.650 7.146 15.303 -2.4580 0.9945 0.8055 45749TIP3 OH2 8145 3.424 11.552 0.097 -0.3494 -0.1139 -0.1935 45749TIP3 H1 8146 3.424 11.459 0.073 0.0809 0.2807 -1.8162 45749TIP3 H2 8147 3.497 11.590 0.048 -0.5600 1.0949 0.3968 45750TIP3 OH2 8148 5.129 3.297 4.260 0.1675 0.8985 -0.2870 45750TIP3 H1 8149 5.109 3.216 4.308 0.8249 1.4210 0.9203 45750TIP3 H2 8150 5.044 3.335 4.240 -0.1420 1.3141 1.6417 45751TIP3 OH2 8151 5.841 1.458 3.526 1.2617 -0.0718 -0.2742 45751TIP3 H1 8152 5.931 1.427 3.526 1.1781 -0.3205 0.0529 45751TIP3 H2 8153 5.794 1.397 3.470 1.4371 0.4905 -1.0504 45752TIP3 OH2 8154 7.922 1.281 9.371 -0.2176 -0.0817 -0.1003 45752TIP3 H1 8155 7.957 1.350 9.315 -1.9005 0.6800 -0.2937 45752TIP3 H2 8156 7.908 1.207 9.311 1.4445 -0.5784 0.0773 45753TIP3 OH2 8157 9.615 7.256 5.092 0.2329 -0.2202 0.4823 45753TIP3 H1 8158 9.579 7.239 5.179 -1.2524 -0.3574 -0.1208 45753TIP3 H2 8159 9.589 7.179 5.041 -1.1218 0.9580 -0.6988 45754TIP3 OH2 8160 3.434 4.178 14.918 -0.1192 0.1633 0.4347 45754TIP3 H1 8161 3.489 4.196 14.994 1.7897 -0.1847 -0.8101 45754TIP3 H2 8162 3.406 4.265 14.887 2.7338 0.6967 -0.9995 45755TIP3 OH2 8163 1.421 0.517 5.640 0.3722 -0.2931 -0.3432 45755TIP3 H1 8164 1.330 0.520 5.670 0.4850 -0.6084 0.0443 45755TIP3 H2 8165 1.415 0.517 5.545 0.0294 1.4215 -0.3497 45756TIP3 OH2 8166 12.039 7.459 0.531 -0.5332 -0.2061 0.3249 45756TIP3 H1 8167 11.994 7.529 0.485 1.3259 0.4636 -0.5455 45756TIP3 H2 8168 12.118 7.499 0.566 -0.2538 -1.4870 1.2652 45757TIP3 OH2 8169 8.077 2.592 11.539 -0.0899 0.2373 -0.4174 45757TIP3 H1 8170 8.149 2.546 11.497 -0.8015 -0.0598 -1.3622 45757TIP3 H2 8171 8.020 2.618 11.466 -0.5674 1.0951 0.2506 45758TIP3 OH2 8172 1.360 0.403 13.999 -0.0348 0.0085 -0.3205 45758TIP3 H1 8173 1.402 0.353 13.929 1.2912 1.2393 -0.4547 45758TIP3 H2 8174 1.352 0.341 14.071 1.6304 -0.4232 -0.4628 45759TIP3 OH2 8175 4.963 3.026 3.455 0.5459 -0.1539 -0.1060 45759TIP3 H1 8176 4.961 3.097 3.391 -0.8347 -1.0871 -1.1495 45759TIP3 H2 8177 4.925 3.065 3.534 -0.9172 0.0787 -0.8958 45760TIP3 OH2 8178 4.469 9.340 15.078 0.5957 -0.4687 0.2058 45760TIP3 H1 8179 4.560 9.318 15.057 0.3970 -0.4418 -0.7090 45760TIP3 H2 8180 4.461 9.433 15.055 0.5638 -0.2339 1.1016 45761TIP3 OH2 8181 10.522 12.033 12.049 -0.5125 0.1569 0.4814 45761TIP3 H1 8182 10.554 12.115 12.011 0.5169 0.4023 1.7996 45761TIP3 H2 8183 10.564 11.964 11.998 -0.8364 0.4426 -0.1843 45762TIP3 OH2 8184 11.437 2.160 13.177 -0.3377 -0.3688 -0.1806 45762TIP3 H1 8185 11.348 2.149 13.212 -0.0576 -0.8897 0.3783 45762TIP3 H2 8186 11.425 2.212 13.098 -0.9381 1.4093 1.0088 45763TIP3 OH2 8187 8.310 0.824 2.641 -0.8377 -0.2251 -0.5651 45763TIP3 H1 8188 8.371 0.769 2.592 -0.3449 -2.1199 1.9633 45763TIP3 H2 8189 8.248 0.762 2.679 -0.4302 0.9058 2.1917 45764TIP3 OH2 8190 1.384 9.886 12.697 0.3616 0.0895 0.0248 45764TIP3 H1 8191 1.379 9.966 12.646 0.9357 -0.7785 -1.4513 45764TIP3 H2 8192 1.371 9.914 12.788 -0.3691 1.7060 -0.5532 45765TIP3 OH2 8193 1.367 1.967 2.161 0.3067 0.8144 0.2157 45765TIP3 H1 8194 1.373 1.903 2.232 1.0489 -0.0358 -0.5748 45765TIP3 H2 8195 1.429 1.935 2.096 -1.2172 0.8691 -1.3485 45766TIP3 OH2 8196 1.091 5.264 14.243 0.0418 0.0435 -0.4254 45766TIP3 H1 8197 1.096 5.321 14.319 1.8871 -0.2695 -0.2626 45766TIP3 H2 8198 1.117 5.320 14.169 -0.3353 -0.0236 -0.6130 45767TIP3 OH2 8199 3.876 2.795 12.821 -0.0017 0.4187 0.0185 45767TIP3 H1 8200 3.849 2.758 12.904 -2.2106 -0.9069 -1.1971 45767TIP3 H2 8201 3.892 2.719 12.765 1.2101 1.2766 -0.8589 45768TIP3 OH2 8202 0.252 7.049 0.758 0.8302 0.2112 0.5682 45768TIP3 H1 8203 0.196 7.034 0.834 0.4442 -1.2844 0.0082 45768TIP3 H2 8204 0.200 7.106 0.701 -1.6352 -3.6465 -1.4259 45769TIP3 OH2 8205 4.570 0.609 2.841 0.0436 0.4279 0.0629 45769TIP3 H1 8206 4.521 0.663 2.779 1.3973 3.0880 1.1753 45769TIP3 H2 8207 4.628 0.557 2.786 -1.1857 0.1485 -1.0383 45770TIP3 OH2 8208 11.286 3.017 4.882 -0.5033 0.4188 0.1791 45770TIP3 H1 8209 11.193 2.997 4.884 -0.7014 1.0250 3.5830 45770TIP3 H2 8210 11.291 3.103 4.841 -1.7876 1.3798 1.8719 45771TIP3 OH2 8211 11.150 3.376 13.084 0.0542 -0.0239 0.0012 45771TIP3 H1 8212 11.104 3.294 13.071 -1.5371 0.8467 -0.0964 45771TIP3 H2 8213 11.105 3.439 13.027 -1.0526 1.6945 2.5662 45772TIP3 OH2 8214 6.182 3.157 12.951 0.4874 0.2367 0.6284 45772TIP3 H1 8215 6.190 3.196 12.864 1.4603 0.5593 0.8468 45772TIP3 H2 8216 6.088 3.143 12.963 0.2629 1.0941 -0.0729 45773TIP3 OH2 8217 10.018 10.771 12.277 -0.0713 -0.4047 -0.2808 45773TIP3 H1 8218 10.041 10.765 12.369 1.3587 -1.0212 -0.6418 45773TIP3 H2 8219 9.923 10.778 12.276 -0.0104 1.3740 1.3018 45774TIP3 OH2 8220 4.314 9.288 14.299 0.2283 0.4597 -0.7153 45774TIP3 H1 8221 4.375 9.326 14.362 0.7383 -1.1358 -0.1756 45774TIP3 H2 8222 4.370 9.252 14.230 -0.3712 3.3376 -2.8615 45775TIP3 OH2 8223 9.125 3.942 13.277 -0.1045 -0.7885 -0.4056 45775TIP3 H1 8224 9.091 3.857 13.305 -1.0819 -0.3440 -0.2087 45775TIP3 H2 8225 9.093 4.004 13.342 2.6683 -0.5636 0.8915 45776TIP3 OH2 8226 5.681 6.810 14.163 0.4845 -0.3215 -0.5301 45776TIP3 H1 8227 5.643 6.785 14.246 -1.6877 -1.2211 -1.7192 45776TIP3 H2 8228 5.681 6.730 14.111 1.5818 0.2666 -1.4918 45777TIP3 OH2 8229 0.542 6.695 13.243 0.1447 0.4890 0.1733 45777TIP3 H1 8230 0.461 6.652 13.271 0.0718 -0.6982 -1.7077 45777TIP3 H2 8231 0.572 6.742 13.321 0.2868 -3.0209 2.4435 45778TIP3 OH2 8232 10.157 7.740 3.949 0.1534 0.2631 -0.7017 45778TIP3 H1 8233 10.230 7.751 3.889 0.4628 -0.3138 -0.4380 45778TIP3 H2 8234 10.095 7.683 3.902 -0.4063 1.2382 -1.1624 45779TIP3 OH2 8235 9.677 9.336 14.558 -0.3061 -0.4108 0.1544 45779TIP3 H1 8236 9.749 9.399 14.552 -1.1658 0.7779 1.4967 45779TIP3 H2 8237 9.712 9.255 14.521 1.7784 0.0511 1.0009 45780TIP3 OH2 8238 2.772 2.882 11.755 0.3295 -0.2238 -0.0651 45780TIP3 H1 8239 2.825 2.962 11.757 -1.0876 0.7645 -0.4746 45780TIP3 H2 8240 2.824 2.817 11.803 1.2785 1.0880 0.7417 45781TIP3 OH2 8241 9.257 1.428 12.239 0.8642 0.2221 -0.0303 45781TIP3 H1 8242 9.292 1.350 12.281 1.2287 0.0446 -0.6593 45781TIP3 H2 8243 9.260 1.409 12.146 1.0613 1.0369 -0.1946 45782TIP3 OH2 8244 0.345 5.222 4.683 -0.0339 0.4724 0.6071 45782TIP3 H1 8245 0.298 5.286 4.737 -4.0890 -1.7543 0.1437 45782TIP3 H2 8246 0.299 5.224 4.599 3.1944 0.6137 -1.2993 45783TIP3 OH2 8247 5.672 3.339 10.678 -0.1644 -0.3472 0.0399 45783TIP3 H1 8248 5.657 3.276 10.607 3.1534 2.5679 -3.7505 45783TIP3 H2 8249 5.623 3.416 10.652 2.6092 1.4356 -0.3058 45784TIP3 OH2 8250 8.223 2.552 14.499 0.3642 -0.2150 -0.8992 45784TIP3 H1 8251 8.163 2.567 14.572 -0.0929 -2.6069 -0.6905 45784TIP3 H2 8252 8.177 2.490 14.442 2.0413 -1.0107 -1.4568 45785TIP3 OH2 8253 9.296 11.268 3.080 0.1136 0.6640 -0.2942 45785TIP3 H1 8254 9.298 11.209 3.156 -1.7077 -1.1059 -1.5210 45785TIP3 H2 8255 9.275 11.354 3.116 -1.4290 -0.2712 1.1524 45786TIP3 OH2 8256 12.032 5.590 15.185 0.5734 0.3779 0.7978 45786TIP3 H1 8257 11.972 5.533 15.233 -0.3888 1.4998 0.9475 45786TIP3 H2 8258 11.978 5.631 15.118 1.4467 0.4820 0.1396 45787TIP3 OH2 8259 9.158 4.404 0.843 -0.1348 0.2250 0.0276 45787TIP3 H1 8260 9.144 4.326 0.897 -0.3321 0.6795 0.6496 45787TIP3 H2 8261 9.181 4.370 0.757 -1.3252 -0.5457 -0.0166 45788TIP3 OH2 8262 1.171 3.720 4.610 0.1903 0.9468 0.4961 45788TIP3 H1 8263 1.136 3.803 4.643 -0.7836 0.5822 0.4206 45788TIP3 H2 8264 1.208 3.742 4.525 -1.9293 0.9681 -0.4982 45789TIP3 OH2 8265 11.751 10.833 13.072 -0.2538 -0.0136 0.1845 45789TIP3 H1 8266 11.671 10.887 13.075 1.1548 2.2106 0.7877 45789TIP3 H2 8267 11.772 10.818 13.164 0.0503 -0.5353 0.0310 45790TIP3 OH2 8268 6.859 10.403 2.825 0.3516 -0.3954 -0.0395 45790TIP3 H1 8269 6.784 10.445 2.866 -1.6614 -2.5292 -1.3009 45790TIP3 H2 8270 6.855 10.429 2.733 1.1465 -0.5572 -0.1306 45791TIP3 OH2 8271 9.878 4.603 15.437 -0.5559 -0.3222 0.5259 45791TIP3 H1 8272 9.823 4.531 0.008 -0.9659 0.2231 1.0647 45791TIP3 H2 8273 9.956 4.600 0.031 -1.4397 0.8801 1.9474 45792TIP3 OH2 8274 4.689 0.317 1.303 -0.0127 -0.2929 -0.4682 45792TIP3 H1 8275 4.619 0.327 1.238 -0.5303 -0.7773 -0.0007 45792TIP3 H2 8276 4.654 0.254 1.366 0.6226 -0.1026 0.0882 45793TIP3 OH2 8277 10.720 8.979 12.981 0.2847 0.4942 -0.6637 45793TIP3 H1 8278 10.725 9.030 13.062 1.9719 0.0736 -0.4562 45793TIP3 H2 8279 10.759 8.895 13.004 -2.2484 -0.8606 -1.0542 45794TIP3 OH2 8280 10.652 11.611 2.150 0.5207 -0.4871 -0.0551 45794TIP3 H1 8281 10.612 11.604 2.063 0.7942 -0.0318 -0.2229 45794TIP3 H2 8282 10.653 11.521 2.184 -0.2946 -0.5581 -0.2030 45795TIP3 OH2 8283 9.216 8.361 0.349 0.4314 -0.5151 -0.3167 45795TIP3 H1 8284 9.298 8.313 0.351 1.0156 0.4715 1.5409 45795TIP3 H2 8285 9.182 8.346 0.260 2.7088 -0.7452 -1.2252 45796TIP3 OH2 8286 4.132 4.572 12.545 0.1211 0.2733 0.3025 45796TIP3 H1 8287 4.145 4.553 12.452 -0.7933 0.3240 0.1567 45796TIP3 H2 8288 4.070 4.645 12.546 0.1989 0.3359 0.9554 45797TIP3 OH2 8289 10.314 10.152 0.228 -0.3644 0.0600 0.4597 45797TIP3 H1 8290 10.246 10.085 0.223 -1.2111 0.6041 3.0567 45797TIP3 H2 8291 10.364 10.130 0.306 1.2583 0.7970 -0.3087 45798TIP3 OH2 8292 5.485 5.265 4.963 -0.4163 0.3649 0.0898 45798TIP3 H1 8293 5.535 5.331 4.914 0.2611 -0.1819 0.0175 45798TIP3 H2 8294 5.502 5.285 5.055 -0.5893 0.5734 0.0759 45799TIP3 OH2 8295 4.613 11.846 3.067 -0.0651 -0.4068 -0.4678 45799TIP3 H1 8296 4.525 11.809 3.076 -0.1160 -0.2540 -0.3252 45799TIP3 H2 8297 4.642 11.820 2.980 -0.3736 -0.2004 -0.6336 45800TIP3 OH2 8298 0.095 10.394 11.744 0.4402 0.3831 -0.1760 45800TIP3 H1 8299 0.185 10.403 11.712 0.6534 0.7261 0.5035 45800TIP3 H2 8300 0.102 10.339 11.823 0.0928 0.6654 0.0563 45801TIP3 OH2 8301 9.781 8.968 12.080 0.4529 -0.5615 0.7218 45801TIP3 H1 8302 9.736 8.933 12.157 2.9889 -1.4278 1.8970 45801TIP3 H2 8303 9.849 8.904 12.060 1.7350 1.0678 -0.4470 45802TIP3 OH2 8304 2.847 8.110 13.193 0.7864 0.0553 -0.2325 45802TIP3 H1 8305 2.753 8.125 13.200 0.8454 0.2073 0.2920 45802TIP3 H2 8306 2.884 8.197 13.181 0.7896 -0.0919 -1.4253 45803TIP3 OH2 8307 6.811 7.249 10.449 0.5412 0.4641 -1.2497 45803TIP3 H1 8308 6.773 7.198 10.521 1.2235 1.1139 -0.4055 45803TIP3 H2 8309 6.772 7.211 10.370 0.6911 -1.0843 -0.6282 45804TIP3 OH2 8310 0.111 3.193 6.500 0.6578 -0.2193 -0.0890 45804TIP3 H1 8311 0.164 3.141 6.560 1.6322 -0.2840 -0.9760 45804TIP3 H2 8312 0.140 3.167 6.413 -0.8907 -0.2977 -0.6154 45805TIP3 OH2 8313 7.005 10.045 14.478 -0.7078 -0.1817 -0.1805 45805TIP3 H1 8314 6.917 10.050 14.513 -1.2801 -0.9641 -1.4394 45805TIP3 H2 8315 7.051 10.118 14.519 -0.9827 -1.6181 2.9874 45806TIP3 OH2 8316 0.984 3.100 10.351 0.0500 -0.2524 -0.4856 45806TIP3 H1 8317 1.074 3.123 10.373 -0.0745 -0.8258 0.7558 45806TIP3 H2 8318 0.990 3.012 10.313 -0.0717 -0.7478 0.6045 45807TIP3 OH2 8319 7.680 3.076 0.040 -0.1803 -0.5754 -0.4083 45807TIP3 H1 8320 7.644 3.005 0.094 -2.0650 1.1034 0.6674 45807TIP3 H2 8321 7.604 3.111 15.453 0.7958 0.4000 -1.2961 45808TIP3 OH2 8322 10.733 6.583 15.197 0.2693 -0.3327 -0.7044 45808TIP3 H1 8323 10.696 6.584 15.285 -0.0255 -0.1871 -0.8275 45808TIP3 H2 8324 10.660 6.609 15.140 0.5504 -0.0793 -0.9554 45809TIP3 OH2 8325 3.756 3.956 15.098 -0.0351 -0.0794 -0.1391 45809TIP3 H1 8326 3.806 3.974 15.178 1.9290 -0.2913 -1.2670 45809TIP3 H2 8327 3.724 3.867 15.109 -0.6663 0.2553 0.8465 45810TIP3 OH2 8328 7.022 10.476 0.147 0.3873 -0.7956 0.2036 45810TIP3 H1 8329 7.074 10.495 0.069 -0.4462 -2.3114 -0.7662 45810TIP3 H2 8330 6.931 10.493 0.120 0.2308 0.8990 1.5768 45811TIP3 OH2 8331 11.415 11.895 3.028 -0.2650 0.2508 0.0819 45811TIP3 H1 8332 11.332 11.871 3.070 -0.9761 2.2150 -0.0940 45811TIP3 H2 8333 11.418 11.991 3.033 1.4688 0.2962 -0.9214 45812TIP3 OH2 8334 4.126 8.930 0.847 -0.1960 0.5626 -0.0171 45812TIP3 H1 8335 4.085 8.906 0.930 -0.8931 -0.0526 -0.5370 45812TIP3 H2 8336 4.081 8.878 0.781 1.6374 -0.4100 -0.5704 45813TIP3 OH2 8337 10.866 11.796 2.054 -0.0760 0.3613 -0.5338 45813TIP3 H1 8338 10.837 11.721 2.106 0.4034 0.9249 0.5814 45813TIP3 H2 8339 10.813 11.869 2.085 -0.5749 0.4951 -1.6443 45814TIP3 OH2 8340 9.474 11.006 11.321 -0.4178 0.9128 -0.0929 45814TIP3 H1 8341 9.454 10.969 11.406 1.4257 0.7190 0.2838 45814TIP3 H2 8342 9.446 11.098 11.327 0.7189 1.2031 1.1346 45815TIP3 OH2 8343 2.905 7.863 15.455 0.0627 -0.0997 -0.2752 45815TIP3 H1 8344 2.812 7.862 15.430 0.3519 2.1590 -1.7748 45815TIP3 H2 8345 2.915 7.789 0.053 -2.9924 0.3241 0.9763 45816TIP3 OH2 8346 2.903 9.039 1.788 -0.6314 0.0636 0.0488 45816TIP3 H1 8347 2.885 9.127 1.820 -0.3244 -0.1030 0.7001 45816TIP3 H2 8348 2.822 8.991 1.804 -1.3343 0.5916 -1.6920 45817TIP3 OH2 8349 3.839 0.351 11.724 0.4087 -0.3684 -0.3380 45817TIP3 H1 8350 3.774 0.419 11.741 1.0801 0.3475 -0.5413 45817TIP3 H2 8351 3.905 0.395 11.670 0.7165 -1.2654 -0.7088 45818TIP3 OH2 8352 11.640 0.687 12.105 -0.4951 -0.6310 0.4389 45818TIP3 H1 8353 11.646 0.601 12.062 -2.8298 -1.1602 1.0361 45818TIP3 H2 8354 11.638 0.749 12.032 -0.6192 -1.2355 -0.0898 45819TIP3 OH2 8355 3.883 0.880 4.594 0.1735 -0.2042 -0.7213 45819TIP3 H1 8356 3.861 0.965 4.557 -0.7196 -0.2602 -0.3436 45819TIP3 H2 8357 3.899 0.824 4.518 0.3032 0.1807 -0.9793 45820TIP3 OH2 8358 5.576 8.560 5.694 0.3271 -0.8975 -0.0044 45820TIP3 H1 8359 5.557 8.610 5.773 -0.4528 -0.5665 -0.3947 45820TIP3 H2 8360 5.496 8.512 5.676 0.9554 -2.0422 0.1727 45821TIP3 OH2 8361 4.218 2.050 12.719 -0.4816 -0.0586 0.7521 45821TIP3 H1 8362 4.216 2.109 12.795 0.3558 1.0487 -0.0493 45821TIP3 H2 8363 4.265 2.100 12.652 -0.2327 -1.4484 -0.1323 45822TIP3 OH2 8364 5.512 10.771 15.240 -0.1967 -0.0325 0.0267 45822TIP3 H1 8365 5.569 10.723 15.180 1.5859 1.5877 0.2845 45822TIP3 H2 8366 5.432 10.719 15.246 0.3988 -1.2994 -2.0897 45823TIP3 OH2 8367 4.912 0.213 1.609 -0.0710 0.4887 0.3793 45823TIP3 H1 8368 4.972 0.287 1.595 -0.6618 0.9271 0.1548 45823TIP3 H2 8369 4.967 0.147 1.651 0.7581 0.6141 -0.4527 45824TIP3 OH2 8370 5.917 2.527 14.297 -0.2007 0.3996 -0.8075 45824TIP3 H1 8371 5.876 2.483 14.372 1.8859 0.4096 0.4446 45824TIP3 H2 8372 5.902 2.620 14.312 -0.1361 0.3779 -0.6006 45825TIP3 OH2 8373 10.563 4.289 1.843 -0.4904 -0.4168 -0.5660 45825TIP3 H1 8374 10.553 4.384 1.844 -0.4925 -0.4173 -0.5364 45825TIP3 H2 8375 10.538 4.262 1.931 -0.1374 -0.4104 -0.4621 45826TIP3 OH2 8376 8.642 6.638 4.629 -0.1363 -0.2249 -0.0170 45826TIP3 H1 8377 8.686 6.723 4.635 1.3077 -0.9752 0.6161 45826TIP3 H2 8378 8.668 6.604 4.543 0.4469 -0.6231 0.3127 45827TIP3 OH2 8379 7.403 1.143 13.892 -0.1997 -0.1385 -0.2336 45827TIP3 H1 8380 7.339 1.161 13.824 -0.5419 0.4048 0.2184 45827TIP3 H2 8381 7.447 1.227 13.906 0.9162 -0.5934 -0.8299 45828TIP3 OH2 8382 11.530 6.675 0.041 0.0128 -0.0873 0.0961 45828TIP3 H1 8383 11.578 6.708 15.426 -0.0938 -1.2364 -0.5046 45828TIP3 H2 8384 11.448 6.724 0.041 0.0192 -0.0602 -0.5300 45829TIP3 OH2 8385 0.826 9.824 14.566 -0.3397 0.4338 0.2479 45829TIP3 H1 8386 0.915 9.843 14.538 -0.1868 -0.9131 -0.2462 45829TIP3 H2 8387 0.827 9.838 14.661 0.3756 0.5004 0.2340 45830TIP3 OH2 8388 10.543 8.095 0.403 -0.2063 0.8542 0.2867 45830TIP3 H1 8389 10.584 8.010 0.417 0.3585 1.2337 1.0395 45830TIP3 H2 8390 10.616 8.155 0.392 -0.5909 1.2995 0.1247 45831TIP3 OH2 8391 0.158 6.382 12.053 0.0345 0.4220 0.3966 45831TIP3 H1 8392 0.175 6.331 11.974 0.0469 0.1144 0.5953 45831TIP3 H2 8393 0.197 6.330 12.124 0.9201 1.1681 0.4846 45832TIP3 OH2 8394 11.083 9.091 2.070 0.4659 -0.1988 0.1076 45832TIP3 H1 8395 11.154 9.112 2.010 0.6750 0.6635 0.6351 45832TIP3 H2 8396 11.091 9.156 2.141 -0.5003 -0.4366 0.4539 45833TIP3 OH2 8397 4.148 5.701 2.065 -0.0925 -0.2113 0.5238 45833TIP3 H1 8398 4.089 5.763 2.023 0.2350 -1.5134 -2.1158 45833TIP3 H2 8399 4.234 5.743 2.060 -0.1702 -0.0405 0.6045 45834TIP3 OH2 8400 1.106 0.641 3.422 -0.4085 0.2465 0.2907 45834TIP3 H1 8401 1.119 0.683 3.337 1.6715 0.4674 0.6612 45834TIP3 H2 8402 1.036 0.692 3.464 -0.7954 0.7170 -0.8863 45835TIP3 OH2 8403 6.681 3.900 8.681 0.3468 0.4684 0.2723 45835TIP3 H1 8404 6.688 3.844 8.759 1.8231 0.6590 0.3204 45835TIP3 H2 8405 6.752 3.964 8.692 0.4497 0.6222 -1.1216 45836TIP3 OH2 8406 8.014 8.511 2.103 0.2833 -0.2776 -1.0370 45836TIP3 H1 8407 8.049 8.467 2.180 0.1992 -0.9937 -1.3982 45836TIP3 H2 8408 8.081 8.499 2.036 0.3071 0.2465 -1.1069 45837TIP3 OH2 8409 11.427 0.377 4.577 -0.5569 -0.1743 0.0362 45837TIP3 H1 8410 11.335 0.370 4.603 -0.4158 -0.5986 0.4390 45837TIP3 H2 8411 11.439 0.305 4.515 -0.8621 0.7615 -1.1467 45838TIP3 OH2 8412 3.996 6.589 14.350 1.1468 -0.2138 -0.1305 45838TIP3 H1 8413 4.006 6.513 14.408 -0.4429 0.2500 0.7959 45838TIP3 H2 8414 3.949 6.653 14.402 1.7470 1.1251 -1.1786 45839TIP3 OH2 8415 5.823 8.778 11.896 0.1063 -0.3013 -0.2114 45839TIP3 H1 8416 5.851 8.694 11.933 -2.1628 -0.3751 1.6159 45839TIP3 H2 8417 5.869 8.843 11.949 -0.6050 -0.4156 0.5639 45840TIP3 OH2 8418 11.529 2.423 14.872 0.0769 -0.2269 0.3849 45840TIP3 H1 8419 11.583 2.368 14.815 -0.2288 -1.1647 0.9785 45840TIP3 H2 8420 11.511 2.501 14.820 -1.0866 -1.5071 -1.2564 45841TIP3 OH2 8421 6.769 10.784 14.494 0.0773 0.4133 -0.0487 45841TIP3 H1 8422 6.764 10.784 14.589 -2.5157 -1.3075 -0.1063 45841TIP3 H2 8423 6.760 10.876 14.469 0.6667 0.8640 1.3172 45842TIP3 OH2 8424 2.652 5.012 9.866 0.1432 0.2231 -0.6178 45842TIP3 H1 8425 2.678 4.927 9.902 0.3052 0.1453 -0.9162 45842TIP3 H2 8426 2.561 5.000 9.840 1.0047 -0.8410 -3.5381 45843TIP3 OH2 8427 5.451 4.716 2.054 -0.1886 -0.0016 0.3292 45843TIP3 H1 8428 5.505 4.643 2.026 -1.0281 -0.6598 0.3617 45843TIP3 H2 8429 5.373 4.711 1.998 -0.2003 0.9551 0.2393 45844TIP3 OH2 8430 4.896 2.641 2.366 -0.0385 -0.3997 -0.0786 45844TIP3 H1 8431 4.929 2.694 2.438 -0.8942 0.6669 -0.4416 45844TIP3 H2 8432 4.839 2.700 2.317 -1.2209 -1.7340 -0.3678 45845TIP3 OH2 8433 9.471 1.709 4.639 -0.1958 0.1878 0.4124 45845TIP3 H1 8434 9.387 1.689 4.597 -0.3755 0.7428 0.5072 45845TIP3 H2 8435 9.454 1.787 4.691 0.8349 1.3307 -0.9213 45846TIP3 OH2 8436 5.584 11.895 12.555 0.1762 0.0220 0.1769 45846TIP3 H1 8437 5.621 11.976 12.590 1.1597 -0.3668 0.0636 45846TIP3 H2 8438 5.600 11.900 12.461 2.6679 -1.4751 0.4461 45847TIP3 OH2 8439 0.431 0.918 3.002 0.0432 -0.4952 -0.4917 45847TIP3 H1 8440 0.517 0.960 3.013 -0.3692 0.0861 0.7867 45847TIP3 H2 8441 0.449 0.825 3.009 0.7052 -0.4459 -1.3191 45848TIP3 OH2 8442 11.820 9.342 11.142 0.5538 -0.3453 0.2667 45848TIP3 H1 8443 11.832 9.305 11.055 0.5856 -0.7594 0.4458 45848TIP3 H2 8444 11.852 9.275 11.202 -1.6907 -1.1015 0.7213 45849TIP3 OH2 8445 6.965 2.690 11.518 0.5343 -0.0121 -0.5026 45849TIP3 H1 8446 6.955 2.596 11.504 -0.2120 -0.1303 0.6170 45849TIP3 H2 8447 7.042 2.714 11.467 0.5542 -1.1681 -1.0573 45850TIP3 OH2 8448 7.922 5.737 15.383 -0.2221 0.0242 0.1035 45850TIP3 H1 8449 8.000 5.754 15.435 -0.3392 -0.9538 0.6132 45850TIP3 H2 8450 7.928 5.798 15.310 1.4762 -0.6343 -0.3480 45851TIP3 OH2 8451 6.197 0.128 12.556 0.2935 -0.1137 0.1855 45851TIP3 H1 8452 6.227 0.219 12.558 2.1994 -0.6273 -1.7832 45851TIP3 H2 8453 6.101 0.135 12.559 0.3818 1.9811 -0.2710 45852TIP3 OH2 8454 7.052 2.347 10.103 0.0378 0.4594 -0.8297 45852TIP3 H1 8455 6.963 2.313 10.099 -0.0927 0.6616 0.1308 45852TIP3 H2 8456 7.101 2.294 10.041 -0.1902 -1.4188 0.5153 45853TIP3 OH2 8457 1.100 9.281 3.800 -0.0217 0.1387 -0.0178 45853TIP3 H1 8458 1.093 9.198 3.848 -0.1469 0.3671 0.3595 45853TIP3 H2 8459 1.010 9.313 3.795 0.1350 0.6834 0.6002 45854TIP3 OH2 8460 8.728 1.228 4.445 -0.7915 0.3214 -0.2006 45854TIP3 H1 8461 8.743 1.236 4.351 1.1249 -1.4463 -0.1226 45854TIP3 H2 8462 8.645 1.180 4.452 -0.6899 0.0192 -0.9955 45855TIP3 OH2 8463 7.634 6.859 4.582 0.2648 -0.1519 0.6122 45855TIP3 H1 8464 7.625 6.950 4.553 0.3625 -0.4914 -0.5383 45855TIP3 H2 8465 7.728 6.849 4.598 0.3575 -0.2536 0.0193 45856TIP3 OH2 8466 1.563 0.245 11.448 -0.1123 0.3044 0.0067 45856TIP3 H1 8467 1.650 0.227 11.412 -0.0632 0.4841 0.0361 45856TIP3 H2 8468 1.524 0.308 11.388 -0.9681 -1.1967 -1.0903 45857TIP3 OH2 8469 2.372 10.860 2.114 0.3769 -0.0584 -0.3677 45857TIP3 H1 8470 2.466 10.859 2.098 0.4447 -0.3026 0.0317 45857TIP3 H2 8471 2.347 10.952 2.105 1.3430 0.7512 3.4194 45858TIP3 OH2 8472 1.829 7.848 0.699 -0.0756 0.1939 -0.3479 45858TIP3 H1 8473 1.776 7.926 0.684 1.3466 0.9834 -1.4453 45858TIP3 H2 8474 1.807 7.821 0.788 -3.0352 -0.1058 -1.0381 45859TIP3 OH2 8475 6.103 1.433 2.797 -0.0453 0.2291 0.7445 45859TIP3 H1 8476 6.012 1.457 2.778 -0.1313 -0.2499 0.5216 45859TIP3 H2 8477 6.156 1.493 2.745 -0.2755 -1.2153 -1.2592 45860TIP3 OH2 8478 8.648 11.272 0.634 -0.2651 -0.2039 0.3341 45860TIP3 H1 8479 8.694 11.220 0.568 2.2134 0.2026 1.6154 45860TIP3 H2 8480 8.618 11.350 0.586 -0.6897 -1.0370 -0.8004 45861TIP3 OH2 8481 4.938 11.575 4.133 -0.2245 -0.1793 0.0637 45861TIP3 H1 8482 4.997 11.646 4.159 1.1527 -1.0524 -0.5151 45861TIP3 H2 8483 4.894 11.549 4.214 -0.4783 1.0682 0.3498 45862TIP3 OH2 8484 9.960 11.348 13.328 0.4937 -0.6727 0.1690 45862TIP3 H1 8485 9.891 11.365 13.392 -0.6191 -2.6857 -0.4192 45862TIP3 H2 8486 9.955 11.422 13.267 -0.7073 -0.4726 0.4945 45863TIP3 OH2 8487 1.473 7.713 2.009 -0.1640 -0.1324 -0.0846 45863TIP3 H1 8488 1.469 7.697 2.103 0.0966 -0.5697 -0.1438 45863TIP3 H2 8489 1.512 7.633 1.973 1.8335 0.9059 -0.3337 45864TIP3 OH2 8490 4.869 7.079 11.022 0.9202 -0.2980 -0.1011 45864TIP3 H1 8491 4.941 7.123 11.067 0.7568 -0.2668 0.1364 45864TIP3 H2 8492 4.852 7.132 10.944 -0.2394 0.9173 0.9191 45865TIP3 OH2 8493 0.951 11.769 15.156 0.3108 0.1679 0.4717 45865TIP3 H1 8494 1.043 11.750 15.175 -0.0409 0.0520 2.3381 45865TIP3 H2 8495 0.933 11.850 15.204 -1.1496 -1.1263 2.2883 45866TIP3 OH2 8496 8.265 11.932 15.304 -0.0106 -0.3905 -0.0963 45866TIP3 H1 8497 8.277 12.001 15.239 0.9970 -0.4833 -0.0282 45866TIP3 H2 8498 8.290 11.973 15.387 0.6207 -0.8213 -0.0597 45867TIP3 OH2 8499 7.036 3.973 1.526 -0.0182 -0.5367 -0.1718 45867TIP3 H1 8500 7.042 4.039 1.594 -1.1176 -0.8731 0.2686 45867TIP3 H2 8501 6.946 3.980 1.493 0.8006 0.4505 -2.4580 45868TIP3 OH2 8502 1.069 11.878 11.232 0.4476 -0.2559 0.0019 45868TIP3 H1 8503 1.092 11.945 11.297 1.1172 -0.1831 -0.2930 45868TIP3 H2 8504 1.098 11.796 11.272 -0.9289 -0.4547 0.6250 45869TIP3 OH2 8505 3.424 11.655 9.919 0.6620 -0.2832 -0.4314 45869TIP3 H1 8506 3.417 11.604 9.838 -0.5766 0.4648 -0.8205 45869TIP3 H2 8507 3.410 11.745 9.892 1.2533 0.0946 0.4809 45870TIP3 OH2 8508 0.816 0.132 2.882 0.3471 0.1269 0.4285 45870TIP3 H1 8509 0.773 0.050 2.906 0.7922 -0.2911 -0.1668 45870TIP3 H2 8510 0.908 0.108 2.870 0.4163 0.6355 -0.1144 45871TIP3 OH2 8511 6.116 1.179 12.729 -0.3361 0.5743 0.1263 45871TIP3 H1 8512 6.171 1.242 12.776 2.0154 -0.5461 -0.9685 45871TIP3 H2 8513 6.109 1.216 12.641 0.3710 -0.2762 -0.2922 45872TIP3 OH2 8514 2.930 9.622 12.573 -0.2267 -0.0233 0.0108 45872TIP3 H1 8515 2.840 9.591 12.574 -0.4454 0.5888 -0.0510 45872TIP3 H2 8516 2.923 9.716 12.589 0.3485 0.1574 -0.7270 45873TIP3 OH2 8517 6.756 8.817 2.414 0.0297 0.2560 -0.1319 45873TIP3 H1 8518 6.746 8.723 2.432 -0.4640 0.2342 -0.5188 45873TIP3 H2 8519 6.778 8.822 2.321 0.3422 0.5118 -0.0480 45874TIP3 OH2 8520 10.441 3.983 1.053 -0.1351 0.2059 0.7402 45874TIP3 H1 8521 10.353 3.987 1.091 -0.7834 2.1256 -0.8412 45874TIP3 H2 8522 10.480 4.069 1.072 0.2405 0.5042 -1.1860 45875TIP3 OH2 8523 4.432 10.814 5.544 -0.1309 0.8181 0.3398 45875TIP3 H1 8524 4.429 10.903 5.579 0.2916 -0.1366 3.0058 45875TIP3 H2 8525 4.436 10.757 5.621 -1.6323 -1.6078 -1.2056 45876TIP3 OH2 8526 11.843 6.059 3.004 0.0597 0.7354 -0.2209 45876TIP3 H1 8527 11.752 6.056 3.032 -0.2460 1.0677 -1.1540 45876TIP3 H2 8528 11.851 5.991 2.938 0.3404 1.0737 -0.5446 45877TIP3 OH2 8529 4.493 8.085 0.641 -0.3350 0.2325 -0.1063 45877TIP3 H1 8530 4.566 8.046 0.689 -0.9240 -0.7692 0.0186 45877TIP3 H2 8531 4.429 8.107 0.708 -0.0681 1.3083 -0.1959 45878TIP3 OH2 8532 2.237 5.902 14.444 -0.2542 0.6127 -0.4631 45878TIP3 H1 8533 2.331 5.921 14.431 0.0591 0.3765 1.2346 45878TIP3 H2 8534 2.193 5.980 14.411 0.6691 1.5769 0.4871 45879TIP3 OH2 8535 11.071 10.728 14.914 0.0390 0.2322 0.1728 45879TIP3 H1 8536 11.011 10.792 14.877 -0.7073 -2.1631 -3.1697 45879TIP3 H2 8537 11.150 10.735 14.861 -0.7780 -2.8025 -1.6579 45880TIP3 OH2 8538 6.871 2.898 2.667 -0.0651 -0.2231 -0.3761 45880TIP3 H1 8539 6.842 2.987 2.653 1.4397 0.2887 -0.3886 45880TIP3 H2 8540 6.915 2.873 2.586 -0.0487 -0.8051 -0.1946 45881TIP3 OH2 8541 10.373 9.851 0.174 -0.2384 0.2011 0.0057 45881TIP3 H1 8542 10.451 9.888 0.216 -0.0619 0.3862 -0.4905 45881TIP3 H2 8543 10.405 9.808 0.095 -0.4239 -1.0885 0.5931 45882TIP3 OH2 8544 9.554 9.730 12.947 -0.2947 -0.2087 -0.3510 45882TIP3 H1 8545 9.473 9.780 12.940 0.1569 0.5976 0.0711 45882TIP3 H2 8546 9.567 9.692 12.860 -1.0683 -0.2700 -0.4435 45883TIP3 OH2 8547 1.652 9.232 5.851 -0.4829 -0.4092 -0.1365 45883TIP3 H1 8548 1.707 9.273 5.918 -2.2652 0.5706 0.7989 45883TIP3 H2 8549 1.699 9.152 5.826 1.4067 0.4427 0.4973 45884TIP3 OH2 8550 6.124 4.457 1.485 -0.1288 0.8026 0.1948 45884TIP3 H1 8551 6.161 4.430 1.569 -0.2256 -1.3425 -0.3930 45884TIP3 H2 8552 6.049 4.511 1.508 0.1980 0.7498 1.4708 45885TIP3 OH2 8553 10.824 9.844 0.871 0.3416 0.1173 0.3734 45885TIP3 H1 8554 10.744 9.795 0.848 0.9566 -0.8842 0.3027 45885TIP3 H2 8555 10.813 9.929 0.827 0.4704 -0.9240 -1.8190 45886TIP3 OH2 8556 7.687 2.972 10.416 0.3704 0.1968 -0.7902 45886TIP3 H1 8557 7.698 2.902 10.480 -0.3443 1.1634 0.4291 45886TIP3 H2 8558 7.595 2.964 10.388 -0.4749 2.0779 1.1753 45887TIP3 OH2 8559 4.237 0.994 10.454 0.1895 0.0782 0.1966 45887TIP3 H1 8560 4.146 0.966 10.442 0.4516 0.0067 -2.0629 45887TIP3 H2 8561 4.264 1.026 10.368 1.5751 2.3738 1.3924 45888TIP3 OH2 8562 0.960 1.708 3.675 0.1075 0.9935 -0.5752 45888TIP3 H1 8563 1.022 1.780 3.663 0.4327 0.3922 -2.7909 45888TIP3 H2 8564 0.878 1.751 3.699 1.1221 1.8439 1.6809 45889TIP3 OH2 8565 9.159 8.742 4.648 -0.0851 -0.5965 0.0029 45889TIP3 H1 8566 9.223 8.797 4.603 -0.4371 -0.2085 -0.0291 45889TIP3 H2 8567 9.087 8.733 4.586 -0.2276 -0.7169 0.1832 45890TIP3 OH2 8568 3.198 2.107 3.376 0.1014 0.3223 -0.1300 45890TIP3 H1 8569 3.185 2.201 3.390 -0.4107 0.5983 -2.1248 45890TIP3 H2 8570 3.279 2.101 3.326 1.1506 -0.4851 1.5730 45891TIP3 OH2 8571 3.085 2.328 15.046 0.0331 -0.2322 0.1394 45891TIP3 H1 8572 3.136 2.252 15.075 0.2099 0.1371 0.8323 45891TIP3 H2 8573 2.994 2.296 15.046 0.3093 -1.1532 -1.9675 45892TIP3 OH2 8574 10.301 2.525 0.927 -0.1867 -0.1767 0.4710 45892TIP3 H1 8575 10.324 2.616 0.906 -0.7617 -0.4024 -1.3163 45892TIP3 H2 8576 10.311 2.519 1.022 0.6737 1.5195 0.5270 45893TIP3 OH2 8577 6.026 10.801 4.639 -0.4072 -0.4727 -0.1699 45893TIP3 H1 8578 5.995 10.811 4.549 -0.6965 0.6300 0.0330 45893TIP3 H2 8579 5.993 10.879 4.684 3.3001 1.3274 -0.1302 45894TIP3 OH2 8580 0.606 2.021 6.271 -0.1612 0.5735 0.2297 45894TIP3 H1 8581 0.697 2.029 6.244 -0.6587 0.4335 -1.6188 45894TIP3 H2 8582 0.558 2.080 6.213 -1.4156 -0.4011 0.2168 45895TIP3 OH2 8583 11.402 2.658 12.900 -0.1477 0.0427 -0.7029 45895TIP3 H1 8584 11.426 2.645 12.809 0.9427 1.5995 -0.6795 45895TIP3 H2 8585 11.486 2.666 12.946 -0.6540 -1.5788 0.6035 45896TIP3 OH2 8586 4.683 2.705 5.987 -0.2266 0.0312 -0.3182 45896TIP3 H1 8587 4.670 2.800 5.983 0.8615 0.1610 -1.7403 45896TIP3 H2 8588 4.778 2.694 5.979 -0.3121 -1.1625 0.1588 45897TIP3 OH2 8589 8.987 8.787 4.888 -0.1634 0.4415 -0.0088 45897TIP3 H1 8590 8.902 8.768 4.849 -0.6769 1.1198 0.7574 45897TIP3 H2 8591 9.050 8.763 4.820 -0.9497 -0.1813 -0.5444 45898TIP3 OH2 8592 2.972 3.472 1.899 -0.5342 0.4499 0.0289 45898TIP3 H1 8593 2.956 3.387 1.939 -0.1711 0.5084 0.2975 45898TIP3 H2 8594 2.914 3.532 1.946 0.5170 0.6798 1.0758 45899TIP3 OH2 8595 8.404 12.004 0.296 -0.2977 -0.3574 -0.4753 45899TIP3 H1 8596 8.335 11.950 0.335 -1.3440 0.6931 -0.8002 45899TIP3 H2 8597 8.436 12.057 0.369 1.0108 -1.6697 -0.0686 45900TIP3 OH2 8598 10.860 11.647 0.301 0.1418 -0.0867 0.0661 45900TIP3 H1 8599 10.873 11.636 0.207 1.7279 0.0506 0.2322 45900TIP3 H2 8600 10.901 11.570 0.340 -0.3171 -0.0360 0.6512 45901TIP3 OH2 8601 10.662 8.090 15.453 0.1137 0.0747 0.4426 45901TIP3 H1 8602 10.666 8.171 15.402 1.8809 0.2753 0.8453 45901TIP3 H2 8603 10.619 8.027 15.395 -1.6407 1.3610 0.2553 45902TIP3 OH2 8604 3.792 9.356 1.138 -0.2220 0.3078 0.0003 45902TIP3 H1 8605 3.706 9.362 1.095 -0.5739 0.3422 0.6927 45902TIP3 H2 8606 3.822 9.447 1.144 -0.2881 0.3255 0.0599 45903TIP3 OH2 8607 3.015 2.311 0.630 -0.7882 -0.0016 0.0562 45903TIP3 H1 8608 3.073 2.362 0.573 -0.0613 -1.5313 -0.6541 45903TIP3 H2 8609 2.965 2.256 0.570 -2.3115 0.5997 0.7330 45904TIP3 OH2 8610 3.684 8.963 2.383 -0.4459 0.5174 -0.2708 45904TIP3 H1 8611 3.596 8.947 2.350 -0.0047 -0.0476 -1.2279 45904TIP3 H2 8612 3.705 9.052 2.356 -0.4920 0.4309 -0.6012 45905TIP3 OH2 8613 11.633 6.243 12.901 -0.1264 -0.6292 -0.3194 45905TIP3 H1 8614 11.666 6.326 12.937 0.0964 -0.9419 0.1930 45905TIP3 H2 8615 11.560 6.269 12.845 -0.0129 -0.0784 -0.2205 45906TIP3 OH2 8616 2.737 6.960 11.083 -0.3046 0.3068 -0.0289 45906TIP3 H1 8617 2.650 6.976 11.046 0.7612 0.7754 -2.5553 45906TIP3 H2 8618 2.759 6.871 11.055 -0.1541 -0.0095 1.0473 45907TIP3 OH2 8619 3.312 10.023 10.595 0.0424 -0.1985 -0.3152 45907TIP3 H1 8620 3.361 10.081 10.654 0.1252 -2.1319 1.6259 45907TIP3 H2 8621 3.285 10.080 10.523 0.4372 2.1468 1.2859 45908TIP3 OH2 8622 3.010 1.330 14.883 0.7466 -0.7936 -0.8028 45908TIP3 H1 8623 3.093 1.286 14.898 0.3168 -2.3154 -2.4754 45908TIP3 H2 8624 3.034 1.417 14.851 1.6740 -0.9100 -0.4413 45909TIP3 OH2 8625 10.148 4.593 0.620 0.0713 -0.1952 0.1253 45909TIP3 H1 8626 10.121 4.623 0.707 -0.0387 -0.9842 0.3644 45909TIP3 H2 8627 10.130 4.499 0.620 0.7959 -0.3421 -0.4782 45910TIP3 OH2 8628 2.973 5.973 12.451 0.3621 -0.1722 0.2032 45910TIP3 H1 8629 3.008 5.895 12.495 1.0929 0.5103 0.8374 45910TIP3 H2 8630 3.041 6.039 12.460 -0.2173 0.5251 -0.4197 45911TIP3 OH2 8631 10.763 11.000 12.463 0.4120 0.2792 0.2026 45911TIP3 H1 8632 10.786 10.959 12.546 0.7847 -0.9453 -0.4764 45911TIP3 H2 8633 10.814 10.952 12.398 -0.1598 0.9629 -0.7772 45912TIP3 OH2 8634 9.806 9.148 3.143 0.0596 -0.5507 -0.0598 45912TIP3 H1 8635 9.899 9.168 3.140 0.0858 -0.8451 -1.7571 45912TIP3 H2 8636 9.800 9.067 3.194 0.8284 -1.0040 -0.6734 45913TIP3 OH2 8637 12.011 0.580 12.556 -0.4818 -0.2908 -0.2910 45913TIP3 H1 8638 12.058 0.633 12.619 -0.7761 1.4651 -1.4641 45913TIP3 H2 8639 11.919 0.585 12.584 -0.3825 -1.0871 0.1996 45914TIP3 OH2 8640 0.003 4.309 5.791 0.2071 -0.1664 0.2630 45914TIP3 H1 8641 0.060 4.294 5.715 -1.0641 -0.2968 -0.6829 45914TIP3 H2 8642 0.056 4.363 5.850 0.0092 3.0275 -2.2661 45915TIP3 OH2 8643 7.858 2.530 0.332 -0.1889 -0.2283 -0.5389 45915TIP3 H1 8644 7.840 2.504 0.242 0.4014 -0.3610 -0.6193 45915TIP3 H2 8645 7.807 2.611 0.344 -2.1107 -1.4213 -0.2566 45916TIP3 OH2 8646 1.334 10.558 11.600 -0.1294 -0.5854 0.1714 45916TIP3 H1 8647 1.371 10.545 11.688 3.3015 -1.9843 -1.2973 45916TIP3 H2 8648 1.361 10.479 11.552 -0.5557 0.8240 -2.5321 45917TIP3 OH2 8649 3.875 9.385 3.972 0.4322 0.3347 -0.5115 45917TIP3 H1 8650 3.902 9.328 4.045 1.3800 0.7295 -0.5479 45917TIP3 H2 8651 3.928 9.464 3.982 -0.6574 1.1045 -0.6410 45918TIP3 OH2 8652 6.965 1.369 10.979 -0.2537 0.7199 0.4153 45918TIP3 H1 8653 6.875 1.340 10.990 -0.1066 0.1666 0.2009 45918TIP3 H2 8654 6.984 1.354 10.886 0.4283 -0.2800 0.7000 45919TIP3 OH2 8655 7.406 11.534 3.907 0.4099 -1.0247 -0.3618 45919TIP3 H1 8656 7.363 11.577 3.833 1.7566 0.9249 -0.0820 45919TIP3 H2 8657 7.423 11.604 3.969 2.1787 -2.0504 0.3927 45920TIP3 OH2 8658 1.390 6.626 0.798 0.2262 0.4681 -0.0542 45920TIP3 H1 8659 1.390 6.680 0.878 0.6809 0.0849 0.2144 45920TIP3 H2 8660 1.483 6.604 0.785 0.0142 -0.5668 0.0672 45921TIP3 OH2 8661 1.657 11.595 12.290 -0.3676 -0.2340 -0.2546 45921TIP3 H1 8662 1.701 11.626 12.212 0.1503 -1.3456 -0.4331 45921TIP3 H2 8663 1.590 11.661 12.309 0.5785 0.8627 -0.6765 45922TIP3 OH2 8664 4.499 11.323 1.228 0.0559 0.2578 -0.3961 45922TIP3 H1 8665 4.486 11.282 1.314 1.9396 0.1235 -0.1313 45922TIP3 H2 8666 4.531 11.411 1.249 0.3435 0.2895 -0.9680 45923TIP3 OH2 8667 9.552 9.919 2.811 0.1221 -0.0987 -0.2140 45923TIP3 H1 8668 9.484 9.953 2.754 -0.6678 1.7826 1.7131 45923TIP3 H2 8669 9.529 9.827 2.825 -2.4496 0.6455 0.9043 45924TIP3 OH2 8670 10.594 3.713 0.495 -0.2989 0.2057 -0.2922 45924TIP3 H1 8671 10.629 3.791 0.452 -1.3785 -0.5036 -2.6114 45924TIP3 H2 8672 10.577 3.742 0.585 -0.8958 2.7343 -1.1138 45925TIP3 OH2 8673 7.782 7.244 10.162 0.2673 -0.0527 -0.2089 45925TIP3 H1 8674 7.699 7.199 10.176 0.9226 -0.9923 0.7375 45925TIP3 H2 8675 7.763 7.336 10.181 -0.2174 -0.4754 1.5391 45926TIP3 OH2 8676 0.341 7.364 10.076 -0.5853 -0.1083 -0.4835 45926TIP3 H1 8677 0.374 7.322 9.996 -1.2307 -0.8415 -0.3790 45926TIP3 H2 8678 0.266 7.310 10.102 -0.2861 0.0205 0.7069 45927TIP3 OH2 8679 8.345 4.961 3.303 0.0806 -0.4477 -0.3632 45927TIP3 H1 8680 8.305 4.927 3.223 -0.2152 -2.5824 0.6041 45927TIP3 H2 8681 8.272 4.994 3.356 -0.0146 -1.1363 -0.0513 45928TIP3 OH2 8682 5.268 6.618 4.184 -0.0634 0.3363 0.1489 45928TIP3 H1 8683 5.320 6.538 4.190 -0.1102 0.3412 0.6748 45928TIP3 H2 8684 5.321 6.684 4.229 0.7585 1.0222 -1.6939 45929TIP3 OH2 8685 9.860 1.633 14.468 -0.2267 -0.4186 0.2723 45929TIP3 H1 8686 9.791 1.698 14.485 -2.1335 -1.9420 -1.1633 45929TIP3 H2 8687 9.901 1.662 14.387 -1.7746 -1.4665 -0.9407 45930TIP3 OH2 8688 1.319 7.722 14.856 -0.3097 0.6231 -0.0399 45930TIP3 H1 8689 1.277 7.787 14.913 0.9158 -0.4784 2.2496 45930TIP3 H2 8690 1.327 7.766 14.771 -4.0965 1.6284 -0.0684 45931TIP3 OH2 8691 1.908 0.815 3.859 -0.0584 0.2813 0.4982 45931TIP3 H1 8692 1.840 0.881 3.850 1.0059 1.2348 -0.9451 45931TIP3 H2 8693 1.990 0.864 3.855 0.7509 -1.0713 -0.3736 45932TIP3 OH2 8694 1.387 4.074 14.028 -0.3816 -0.0212 -0.5099 45932TIP3 H1 8695 1.339 4.082 14.110 -0.8868 -1.0028 -0.6944 45932TIP3 H2 8696 1.346 4.138 13.970 -0.8925 -0.2380 -0.3933 45933TIP3 OH2 8697 4.685 9.993 12.765 -1.3790 0.1387 -0.3793 45933TIP3 H1 8698 4.776 9.989 12.735 -1.2401 -0.1722 0.0769 45933TIP3 H2 8699 4.633 9.986 12.685 -1.0020 0.3596 -0.6462 45934TIP3 OH2 8700 1.314 8.175 9.383 -0.1561 -0.1213 -0.7614 45934TIP3 H1 8701 1.342 8.148 9.296 -1.8965 -1.7151 -0.9160 45934TIP3 H2 8702 1.394 8.178 9.435 0.7504 -0.4565 -2.0991 45935TIP3 OH2 8703 3.685 8.796 12.379 -0.6007 -0.1113 0.2030 45935TIP3 H1 8704 3.666 8.868 12.319 1.6420 -0.3058 -0.8604 45935TIP3 H2 8705 3.684 8.718 12.324 -0.4133 -0.5444 0.8049 45936TIP3 OH2 8706 7.163 11.484 2.084 -0.4906 0.1684 0.1591 45936TIP3 H1 8707 7.075 11.518 2.067 -1.2052 -1.7070 -0.0939 45936TIP3 H2 8708 7.196 11.457 1.998 0.4095 0.9605 0.2296 45937TIP3 OH2 8709 1.073 11.549 15.452 -0.5986 -0.4051 -0.1509 45937TIP3 H1 8710 1.056 11.458 0.015 0.3512 0.2160 3.4043 45937TIP3 H2 8711 0.987 11.590 15.452 -0.8226 -0.8596 0.3866 45938TIP3 OH2 8712 4.305 4.459 0.329 -0.0563 0.2467 0.0920 45938TIP3 H1 8713 4.240 4.435 0.263 1.8188 -0.6890 -1.5347 45938TIP3 H2 8714 4.294 4.554 0.339 0.5254 0.7195 -2.7404 45939TIP3 OH2 8715 3.864 2.021 3.095 -0.2287 0.1349 -0.4104 45939TIP3 H1 8716 3.906 2.058 3.018 -1.0345 -1.5445 -1.7195 45939TIP3 H2 8717 3.935 1.986 3.148 0.3309 1.2780 -0.3921 45940TIP3 OH2 8718 7.071 1.734 1.247 -0.0323 -0.3060 0.4917 45940TIP3 H1 8719 6.993 1.690 1.215 0.5521 -1.8324 1.0568 45940TIP3 H2 8720 7.080 1.811 1.191 0.4369 -2.3512 -2.5250 45941TIP3 OH2 8721 7.379 2.253 10.719 -0.2110 -0.4291 0.2432 45941TIP3 H1 8722 7.435 2.329 10.734 -0.0966 -0.7278 1.3825 45941TIP3 H2 8723 7.303 2.289 10.673 0.6693 0.0598 -0.8823 45942TIP3 OH2 8724 1.238 11.405 15.053 0.5182 -0.1804 0.0929 45942TIP3 H1 8725 1.183 11.466 15.004 -0.8306 -0.1979 1.5163 45942TIP3 H2 8726 1.316 11.455 15.074 1.6862 -0.4988 -2.9632 45943TIP3 OH2 8727 2.038 11.126 0.814 -0.0178 -0.0515 -0.0943 45943TIP3 H1 8728 2.107 11.118 0.747 1.1865 -0.8846 1.2014 45943TIP3 H2 8729 1.957 11.107 0.766 0.9080 -1.6663 -1.1406 45944TIP3 OH2 8730 5.385 5.793 0.776 0.4202 -0.0178 0.4635 45944TIP3 H1 8731 5.330 5.813 0.852 -0.3414 -0.7324 0.1246 45944TIP3 H2 8732 5.469 5.834 0.795 -0.6253 2.3384 0.3652 45945TIP3 OH2 8733 6.985 11.548 10.233 -0.5451 -0.3373 -0.5067 45945TIP3 H1 8734 6.923 11.617 10.211 -0.5077 -0.0130 0.3707 45945TIP3 H2 8735 6.949 11.506 10.311 -0.4033 -1.1036 -0.8404 45946TIP3 OH2 8736 2.194 9.896 2.747 -0.2371 -0.4812 0.0589 45946TIP3 H1 8737 2.195 9.840 2.825 1.0173 -1.1584 -0.4059 45946TIP3 H2 8738 2.124 9.860 2.693 -1.1376 0.0123 0.8748 45947TIP3 OH2 8739 2.922 11.516 6.154 -0.4989 0.5798 -0.1991 45947TIP3 H1 8740 2.871 11.573 6.096 -0.2140 0.8471 -0.1914 45947TIP3 H2 8741 3.008 11.557 6.158 0.5282 -1.1990 -2.2463 45948TIP3 OH2 8742 11.078 7.099 3.721 0.6271 -1.1217 0.0721 45948TIP3 H1 8743 11.094 7.135 3.808 0.5297 -0.3562 -0.2205 45948TIP3 H2 8744 10.993 7.055 3.728 0.0963 -0.1199 0.0868 45949TIP3 OH2 8745 1.798 3.808 13.225 0.0266 -0.2004 -0.2212 45949TIP3 H1 8746 1.795 3.808 13.320 1.2960 -0.5372 -0.1684 45949TIP3 H2 8747 1.708 3.790 13.198 -0.1628 -1.0146 0.9152 45950TIP3 OH2 8748 4.147 10.984 2.005 -0.4664 0.4557 0.4201 45950TIP3 H1 8749 4.140 10.946 1.917 -0.3657 2.1339 -0.3632 45950TIP3 H2 8750 4.148 10.909 2.064 -2.3574 -0.7001 -0.8775 45951TIP3 OH2 8751 7.902 10.836 14.642 -0.3640 0.4475 0.0733 45951TIP3 H1 8752 7.991 10.803 14.659 0.1570 2.3366 1.2486 45951TIP3 H2 8753 7.908 10.877 14.556 0.2423 1.5867 0.6357 45952TIP3 OH2 8754 11.026 9.779 1.942 0.7503 0.6107 -0.1058 45952TIP3 H1 8755 10.989 9.818 2.021 -0.3457 -0.8024 0.1381 45952TIP3 H2 8756 11.107 9.738 1.972 1.1150 1.3620 -0.0463 45953TIP3 OH2 8757 0.693 0.182 11.308 0.2761 0.4106 0.0071 45953TIP3 H1 8758 0.675 0.104 11.361 -0.8854 0.0970 -0.8115 45953TIP3 H2 8759 0.787 0.198 11.321 0.1570 -0.0643 1.5807 45954TIP3 OH2 8760 5.226 4.244 15.303 -0.2236 -0.4978 -0.1948 45954TIP3 H1 8761 5.274 4.207 15.228 0.4309 -0.4157 0.1750 45954TIP3 H2 8762 5.243 4.338 15.297 -0.0780 -0.5046 0.1183 45955TIP3 OH2 8763 4.245 10.621 14.261 -0.7163 -0.0378 0.2119 45955TIP3 H1 8764 4.248 10.561 14.187 -2.0889 0.4984 -0.3060 45955TIP3 H2 8765 4.202 10.572 14.331 -0.2933 -0.2117 0.3579 45956TIP3 OH2 8766 5.872 2.590 10.499 -0.2151 -0.1852 0.2943 45956TIP3 H1 8767 5.876 2.496 10.517 0.2758 -0.6372 -1.9841 45956TIP3 H2 8768 5.781 2.606 10.472 -0.9267 0.4814 2.7737 45957TIP3 OH2 8769 7.703 7.252 7.534 -0.2311 0.0973 0.1247 45957TIP3 H1 8770 7.662 7.220 7.454 -0.3875 1.0870 -0.2077 45957TIP3 H2 8771 7.660 7.336 7.552 -0.0331 0.0097 1.1137 45958TIP3 OH2 8772 7.035 1.397 0.643 1.0456 0.0549 -0.6590 45958TIP3 H1 8773 7.027 1.461 0.573 2.0883 -0.7286 -1.5430 45958TIP3 H2 8774 6.987 1.320 0.611 1.2618 -0.2004 -0.3836 45959TIP3 OH2 8775 4.462 0.760 2.269 0.3335 -0.1663 -0.0140 45959TIP3 H1 8776 4.452 0.682 2.215 0.6021 -1.3987 1.6393 45959TIP3 H2 8777 4.406 0.744 2.345 0.1055 1.4317 0.1909 45960TIP3 OH2 8778 9.601 8.222 0.770 -0.1566 -0.0904 0.1332 45960TIP3 H1 8779 9.663 8.149 0.784 -0.8256 -0.4520 1.3646 45960TIP3 H2 8780 9.544 8.220 0.847 1.2910 3.2619 1.4603 45961TIP3 OH2 8781 5.059 5.587 3.211 -0.9045 -0.0056 0.0025 45961TIP3 H1 8782 5.033 5.496 3.193 -0.2878 -0.2807 0.4711 45961TIP3 H2 8783 5.119 5.581 3.285 0.0967 0.6581 -0.7260 45962TIP3 OH2 8784 9.330 5.080 1.807 0.1775 0.1559 -0.1828 45962TIP3 H1 8785 9.236 5.097 1.816 -0.0912 0.5708 -2.8936 45962TIP3 H2 8786 9.349 5.102 1.716 3.4753 2.5561 0.9282 45963TIP3 OH2 8787 12.089 2.743 0.949 0.4263 0.1221 0.0272 45963TIP3 H1 8788 12.077 2.769 0.858 -1.0648 -1.3605 -0.2284 45963TIP3 H2 8789 12.108 2.826 0.995 -1.3050 1.2597 -1.2056 45964TIP3 OH2 8790 7.920 11.142 12.439 -0.1906 0.3388 0.5336 45964TIP3 H1 8791 7.826 11.130 12.426 -0.2892 1.2989 0.3168 45964TIP3 H2 8792 7.928 11.221 12.492 0.4564 -0.4610 1.6636 45965TIP3 OH2 8793 5.942 8.918 14.931 -0.0021 0.1227 -0.8111 45965TIP3 H1 8794 6.002 8.945 14.862 0.7914 -0.1210 -0.2335 45965TIP3 H2 8795 5.998 8.903 15.007 -1.1785 3.8606 1.0043 45966TIP3 OH2 8796 0.229 6.180 3.064 0.0335 0.1200 0.0312 45966TIP3 H1 8797 0.195 6.195 3.152 -1.4796 0.1526 -0.5318 45966TIP3 H2 8798 0.167 6.223 3.006 1.5782 1.0366 -1.0330 45967TIP3 OH2 8799 10.463 9.829 4.571 0.3076 -0.3471 -0.0819 45967TIP3 H1 8800 10.373 9.801 4.585 -1.3412 3.3935 -1.6610 45967TIP3 H2 8801 10.480 9.890 4.643 0.1774 1.6035 -1.6147 45968TIP3 OH2 8802 5.227 2.874 3.362 -0.4062 -0.3316 -0.0176 45968TIP3 H1 8803 5.272 2.958 3.352 0.6648 -1.1271 -2.7415 45968TIP3 H2 8804 5.135 2.895 3.352 -0.1033 0.4836 -1.3635 45969TIP3 OH2 8805 1.426 3.709 10.386 0.3358 0.0899 0.7119 45969TIP3 H1 8806 1.507 3.743 10.423 0.0156 0.2723 1.2422 45969TIP3 H2 8807 1.368 3.785 10.379 0.3075 0.0149 0.0598 45970TIP3 OH2 8808 12.041 5.946 3.773 0.1369 0.5318 -0.1700 45970TIP3 H1 8809 12.047 5.905 3.860 -0.3976 -2.3574 -1.3615 45970TIP3 H2 8810 11.947 5.951 3.756 0.0972 3.7051 0.4522 45971TIP3 OH2 8811 11.982 9.207 1.900 0.2041 0.3929 -0.1011 45971TIP3 H1 8812 11.977 9.299 1.923 0.7742 0.1220 1.1847 45971TIP3 H2 8813 12.066 9.198 1.855 1.5016 0.0455 2.2236 45972TIP3 OH2 8814 5.728 3.199 15.372 0.1864 -0.0896 0.4996 45972TIP3 H1 8815 5.721 3.120 15.318 0.1108 0.0073 0.3650 45972TIP3 H2 8816 5.769 3.169 15.453 0.1975 -0.2589 0.4334 45973TIP3 OH2 8817 4.180 0.676 15.007 -0.4017 -0.1079 0.0892 45973TIP3 H1 8818 4.105 0.680 15.067 0.8751 0.3112 1.7139 45973TIP3 H2 8819 4.248 0.631 15.057 -0.0554 -1.9929 -1.9450 45974TIP3 OH2 8820 2.357 0.942 2.038 0.0695 0.3690 -0.3669 45974TIP3 H1 8821 2.292 0.984 2.095 2.1644 1.4575 1.4021 45974TIP3 H2 8822 2.324 0.956 1.949 -1.5867 1.7504 0.4050 45975TIP3 OH2 8823 6.340 3.863 14.303 -0.1446 0.4610 0.2776 45975TIP3 H1 8824 6.266 3.923 14.317 -2.0091 -1.8784 1.0833 45975TIP3 H2 8825 6.402 3.888 14.371 -1.3907 0.7451 1.3672 45976TIP3 OH2 8826 7.554 2.245 1.592 -0.1558 0.0873 -0.2806 45976TIP3 H1 8827 7.562 2.339 1.575 0.3609 -0.1109 -1.2428 45976TIP3 H2 8828 7.487 2.215 1.530 1.4160 -0.5759 -1.7383 45977TIP3 OH2 8829 2.062 11.509 5.710 -0.1746 1.2099 -0.1337 45977TIP3 H1 8830 2.063 11.570 5.784 -0.6534 0.4387 0.5218 45977TIP3 H2 8831 1.985 11.534 5.659 -1.1260 0.3611 0.8330 45978TIP3 OH2 8832 4.575 11.821 4.101 0.6799 0.0039 0.5655 45978TIP3 H1 8833 4.557 11.727 4.102 -3.8563 0.6669 1.7687 45978TIP3 H2 8834 4.561 11.847 4.010 3.8507 -0.5930 -0.2167 45979TIP3 OH2 8835 11.275 6.885 13.553 -0.3876 0.2511 0.1958 45979TIP3 H1 8836 11.225 6.823 13.500 -2.6576 1.8739 0.2800 45979TIP3 H2 8837 11.307 6.833 13.627 1.2150 -1.6340 -1.6988 45980TIP3 OH2 8838 11.184 10.912 14.722 0.1700 0.2009 -0.3828 45980TIP3 H1 8839 11.249 10.981 14.733 -0.3738 0.6790 -0.0865 45980TIP3 H2 8840 11.100 10.955 14.738 -0.0810 -0.9195 1.7164 45981TIP3 OH2 8841 3.751 10.240 5.741 -0.1141 0.2997 0.1724 45981TIP3 H1 8842 3.657 10.237 5.722 -0.0071 2.3452 -1.1503 45981TIP3 H2 8843 3.760 10.305 5.810 0.2051 -1.3775 1.7728 45982TIP3 OH2 8844 0.394 5.659 3.018 -0.0275 -0.0497 0.1037 45982TIP3 H1 8845 0.421 5.636 2.929 -0.2479 2.1005 -0.5782 45982TIP3 H2 8846 0.395 5.755 3.019 0.7774 -0.0208 2.6905 45983TIP3 OH2 8847 9.201 9.115 1.073 0.3964 -0.0758 -0.4588 45983TIP3 H1 8848 9.122 9.067 1.098 2.0818 -2.1823 1.2903 45983TIP3 H2 8849 9.246 9.055 1.012 1.5105 0.2168 0.0470 45984TIP3 OH2 8850 3.519 1.759 5.241 0.0641 -0.4908 -0.3067 45984TIP3 H1 8851 3.459 1.698 5.200 -0.0039 -1.2306 0.8476 45984TIP3 H2 8852 3.511 1.742 5.335 0.4015 0.9605 0.0186 45985TIP3 OH2 8853 6.277 0.228 2.411 -0.3730 -0.2491 -0.9495 45985TIP3 H1 8854 6.191 0.186 2.418 -0.6060 0.4279 0.9251 45985TIP3 H2 8855 6.330 0.185 2.478 0.2492 0.4612 -0.9743 45986TIP3 OH2 8856 3.141 3.987 14.207 0.1675 -0.8153 0.6317 45986TIP3 H1 8857 3.162 4.068 14.254 0.2523 1.0887 -2.4469 45986TIP3 H2 8858 3.217 3.971 14.151 -0.8098 -1.7242 -0.4851 45987TIP3 OH2 8859 8.210 7.984 1.630 0.4773 -0.1151 0.4056 45987TIP3 H1 8860 8.299 7.979 1.664 0.7314 -0.5904 -0.2954 45987TIP3 H2 8861 8.214 7.937 1.546 -0.7827 -1.5039 1.0835 45988TIP3 OH2 8862 12.095 6.363 14.688 0.0053 0.1263 -0.1331 45988TIP3 H1 8863 0.059 6.364 14.650 -0.4795 -2.2990 -1.4768 45988TIP3 H2 8864 12.039 6.329 14.619 -2.1356 1.9923 0.5420 45989TIP3 OH2 8865 3.432 9.038 11.117 0.3070 0.0378 -0.2285 45989TIP3 H1 8866 3.440 9.031 11.022 1.1623 -1.6612 -0.0586 45989TIP3 H2 8867 3.360 8.979 11.139 2.4460 -2.4915 0.4788 45990TIP3 OH2 8868 9.766 9.529 4.881 0.0526 -0.0785 -0.5744 45990TIP3 H1 8869 9.837 9.476 4.916 0.1315 1.0917 1.1627 45990TIP3 H2 8870 9.714 9.554 4.957 0.0379 2.3282 -1.2761 45991TIP3 OH2 8871 0.125 5.574 13.240 -0.0752 0.3660 0.8026 45991TIP3 H1 8872 0.122 5.661 13.279 -0.6005 0.6131 0.2299 45991TIP3 H2 8873 0.206 5.574 13.189 -1.0864 1.2940 -0.9011 45992TIP3 OH2 8874 11.626 4.867 14.755 0.1772 0.0881 0.1726 45992TIP3 H1 8875 11.624 4.946 14.809 -0.5970 0.0284 0.2343 45992TIP3 H2 8876 11.675 4.893 14.677 0.0453 0.5923 0.2540 45993TIP3 OH2 8877 8.498 11.415 9.379 0.0762 0.6005 -0.1314 45993TIP3 H1 8878 8.468 11.504 9.361 -0.8702 0.1821 -0.6924 45993TIP3 H2 8879 8.520 11.380 9.293 -1.8349 -0.4970 -0.2091 45994TIP3 OH2 8880 2.453 11.205 3.445 -0.2623 0.2962 0.4804 45994TIP3 H1 8881 2.460 11.299 3.461 -2.6663 0.8611 -1.3083 45994TIP3 H2 8882 2.378 11.177 3.498 0.0932 -0.5275 0.5690 45995TIP3 OH2 8883 5.861 4.359 5.564 -0.1933 -0.2147 0.5667 45995TIP3 H1 8884 5.835 4.332 5.652 -2.0046 -0.8380 -0.0973 45995TIP3 H2 8885 5.846 4.281 5.510 2.5969 -0.4201 -0.0520 45996TIP3 OH2 8886 9.148 6.878 14.033 0.3356 0.6288 -0.1486 45996TIP3 H1 8887 9.183 6.945 13.974 2.4474 0.6057 0.9647 45996TIP3 H2 8888 9.221 6.857 14.091 -1.0341 -0.8519 1.1443 45997TIP3 OH2 8889 2.215 11.523 2.247 -0.4503 -0.1400 0.0257 45997TIP3 H1 8890 2.213 11.585 2.174 -0.6566 2.4956 2.1269 45997TIP3 H2 8891 2.305 11.526 2.279 -0.8059 0.2018 1.0255 45998TIP3 OH2 8892 10.227 9.600 4.925 0.0550 0.1531 -0.2472 45998TIP3 H1 8893 10.202 9.508 4.935 -0.1561 -0.4089 -4.2555 45998TIP3 H2 8894 10.163 9.648 4.977 -0.3989 -1.8712 1.1966 45999TIP3 OH2 8895 0.084 11.689 9.909 0.1254 -0.0477 0.0543 45999TIP3 H1 8896 0.038 11.608 9.888 0.3107 0.0912 -0.9491 45999TIP3 H2 8897 0.105 11.682 10.002 -0.5542 -0.7958 0.1583 46000TIP3 OH2 8898 6.062 5.217 13.766 0.5207 0.5039 0.0828 46000TIP3 H1 8899 5.992 5.220 13.702 -1.3038 1.0029 1.9974 46000TIP3 H2 8900 6.017 5.214 13.851 2.8183 0.8808 1.3949 46001TIP3 OH2 8901 10.732 11.803 9.843 -0.1754 0.7945 -0.8287 46001TIP3 H1 8902 10.821 11.787 9.814 -0.0999 0.1113 -0.2593 46001TIP3 H2 8903 10.711 11.890 9.810 1.4221 1.8464 0.7288 46002TIP3 OH2 8904 8.948 3.462 13.916 -0.4162 -0.3738 -0.2238 46002TIP3 H1 8905 8.961 3.426 13.828 -0.1029 -1.5094 0.2720 46002TIP3 H2 8906 9.027 3.514 13.933 -0.6481 0.1633 -0.7495 46003TIP3 OH2 8907 11.196 11.139 0.105 0.4046 -0.7428 0.0276 46003TIP3 H1 8908 11.157 11.217 0.065 1.3503 -1.3086 -2.1245 46003TIP3 H2 8909 11.262 11.174 0.166 0.0268 0.1289 -0.0462 46004TIP3 OH2 8910 2.783 6.490 0.388 0.2043 0.1234 0.0676 46004TIP3 H1 8911 2.767 6.579 0.357 -0.7744 -0.7003 -2.0095 46004TIP3 H2 8912 2.874 6.472 0.363 0.0993 0.2297 -0.4077 46005TIP3 OH2 8913 6.484 10.988 11.641 -0.3921 0.3841 0.6396 46005TIP3 H1 8914 6.425 10.966 11.569 -2.2923 -0.5159 2.3792 46005TIP3 H2 8915 6.543 11.054 11.604 -2.0500 0.8393 -1.3726 46006TIP3 OH2 8916 0.830 6.515 3.569 -0.0977 -0.1461 0.2514 46006TIP3 H1 8917 0.804 6.538 3.480 -1.5851 1.1058 0.9629 46006TIP3 H2 8918 0.925 6.504 3.565 -0.2637 -1.1614 -1.6872 46007TIP3 OH2 8919 0.195 1.747 12.500 0.6574 0.3401 -0.1524 46007TIP3 H1 8920 0.227 1.737 12.590 1.0316 -0.1478 -0.3380 46007TIP3 H2 8921 0.271 1.776 12.451 0.1947 1.6917 -0.1147 46008TIP3 OH2 8922 4.644 9.495 13.247 -0.5296 0.0270 0.2488 46008TIP3 H1 8923 4.717 9.502 13.309 -1.0329 -1.4539 1.0682 46008TIP3 H2 8924 4.572 9.542 13.290 -0.1611 1.2661 -0.4442 46009TIP3 OH2 8925 6.958 1.719 14.832 -0.0033 0.1280 -0.1925 46009TIP3 H1 8926 6.954 1.806 14.872 0.8850 0.5157 -0.9003 46009TIP3 H2 8927 6.896 1.667 14.882 -0.0326 0.9838 0.7035 46010TIP3 OH2 8928 10.218 0.361 3.746 -0.5338 0.5098 0.1959 46010TIP3 H1 8929 10.181 0.449 3.752 -0.1901 0.7694 -1.0213 46010TIP3 H2 8930 10.262 0.360 3.661 0.7687 -0.3456 0.8432 46011TIP3 OH2 8931 3.362 8.825 1.360 -0.2673 -0.6224 -0.1277 46011TIP3 H1 8932 3.301 8.876 1.306 1.3071 -0.7665 -2.1386 46011TIP3 H2 8933 3.382 8.883 1.433 -2.1447 -0.2476 0.1495 46012TIP3 OH2 8934 6.518 2.097 2.215 0.6397 -0.2880 -0.1272 46012TIP3 H1 8935 6.477 2.025 2.167 1.5690 -0.8389 -0.1386 46012TIP3 H2 8936 6.495 2.175 2.166 2.0759 -0.8896 -1.8782 46013TIP3 OH2 8937 3.923 9.040 15.160 0.4650 -0.1691 -0.2191 46013TIP3 H1 8938 3.888 9.044 15.249 0.2097 -0.2228 -0.3146 46013TIP3 H2 8939 3.876 9.109 15.113 -0.3903 -1.0098 -0.6460 46014TIP3 OH2 8940 3.218 3.460 0.980 -0.6537 0.7179 0.5352 46014TIP3 H1 8941 3.198 3.546 0.944 -4.3163 -0.5921 -1.0622 46014TIP3 H2 8942 3.252 3.410 0.906 -0.3812 0.2429 0.9711 46015TIP3 OH2 8943 10.109 1.042 4.028 0.2746 -0.2254 0.0711 46015TIP3 H1 8944 10.125 1.079 3.942 1.5494 -0.4470 0.1863 46015TIP3 H2 8945 10.073 1.114 4.079 0.3658 0.1550 -0.3974 46016TIP3 OH2 8946 7.944 1.177 14.138 -0.3128 0.5988 -0.5580 46016TIP3 H1 8947 7.992 1.176 14.055 2.4682 2.4843 0.8466 46016TIP3 H2 8948 7.984 1.107 14.190 2.1023 2.9785 1.0773 46017TIP3 OH2 8949 6.196 3.171 0.158 -0.1288 0.5891 0.1054 46017TIP3 H1 8950 6.258 3.156 0.086 -0.5263 0.6937 -0.2582 46017TIP3 H2 8951 6.148 3.089 0.166 -0.4547 0.7591 -0.1047 46018TIP3 OH2 8952 5.162 6.452 13.972 -0.0386 0.1349 0.1265 46018TIP3 H1 8953 5.156 6.424 13.881 -0.4009 1.2720 -0.2128 46018TIP3 H2 8954 5.170 6.547 13.968 0.5811 0.1472 1.2665 46019TIP3 OH2 8955 8.903 4.595 4.627 -0.5910 0.2179 0.0071 46019TIP3 H1 8956 8.918 4.617 4.535 -0.7345 0.5528 0.0626 46019TIP3 H2 8957 8.809 4.578 4.633 -0.7049 0.9146 0.2404 46020TIP3 OH2 8958 10.315 4.906 2.010 -0.4254 -0.3297 -0.2286 46020TIP3 H1 8959 10.286 4.919 2.100 0.6887 -0.5534 0.1707 46020TIP3 H2 8960 10.289 4.816 1.989 -1.4222 -0.0134 -0.4348 46021TIP3 OH2 8961 0.162 6.211 12.327 -0.1291 -0.1752 -0.4412 46021TIP3 H1 8962 0.086 6.251 12.371 -0.6000 -0.5529 -0.8912 46021TIP3 H2 8963 0.236 6.265 12.354 -0.2427 -0.9218 1.5257 46022TIP3 OH2 8964 6.630 7.713 14.266 0.3186 -0.1429 -0.5043 46022TIP3 H1 8965 6.668 7.704 14.178 -0.9729 0.0941 -1.1199 46022TIP3 H2 8966 6.631 7.625 14.302 -0.9177 -0.6372 -1.5598 46023TIP3 OH2 8967 7.007 3.307 2.673 0.4907 -0.6033 0.5987 46023TIP3 H1 8968 7.060 3.244 2.722 0.7532 -0.3709 0.6146 46023TIP3 H2 8969 6.937 3.254 2.634 0.6241 -0.8816 0.7343 46024TIP3 OH2 8970 0.131 2.175 2.463 0.0616 -0.2160 0.4514 46024TIP3 H1 8971 0.133 2.200 2.371 -0.0448 -1.3046 0.1361 46024TIP3 H2 8972 0.149 2.081 2.463 2.1590 0.1132 1.7003 46025TIP3 OH2 8973 7.159 0.602 1.887 -0.9359 -0.5085 0.2106 46025TIP3 H1 8974 7.183 0.519 1.846 -2.1321 -0.8679 0.1948 46025TIP3 H2 8975 7.198 0.669 1.830 -1.5253 -1.0275 -0.8456 46026TIP3 OH2 8976 8.005 7.775 0.444 -0.0740 -0.4762 -0.6767 46026TIP3 H1 8977 7.995 7.862 0.406 -2.0800 1.5478 3.7494 46026TIP3 H2 8978 7.924 7.730 0.423 -0.1467 -0.2757 -0.8297 46027TIP3 OH2 8979 0.587 7.342 12.485 -0.1549 0.1320 0.0640 46027TIP3 H1 8980 0.631 7.423 12.457 -0.4017 0.1122 -0.3873 46027TIP3 H2 8981 0.654 7.294 12.533 0.0583 0.5078 0.1474 46028TIP3 OH2 8982 8.874 4.034 11.936 -0.1613 -0.3005 -0.6809 46028TIP3 H1 8983 8.931 4.078 11.872 0.8999 -3.1805 -1.8827 46028TIP3 H2 8984 8.934 4.000 12.002 -0.6676 -1.7647 -0.9538 46029TIP3 OH2 8985 7.069 3.640 11.687 0.0896 0.7058 -0.5101 46029TIP3 H1 8986 7.011 3.686 11.627 0.2466 1.2846 -0.2347 46029TIP3 H2 8987 7.084 3.555 11.647 0.3176 1.1400 -1.3739 46030TIP3 OH2 8988 1.090 2.057 5.440 0.3640 0.0839 0.6236 46030TIP3 H1 8989 1.137 2.098 5.367 -0.0321 3.4374 2.0790 46030TIP3 H2 8990 1.064 1.971 5.407 0.7561 1.1892 -2.9270 46031TIP3 OH2 8991 2.811 1.389 10.690 -0.3629 0.0770 -0.8574 46031TIP3 H1 8992 2.790 1.482 10.696 -1.5422 -0.2567 0.8758 46031TIP3 H2 8993 2.906 1.386 10.682 -0.1127 1.3912 1.0553 46032TIP3 OH2 8994 10.503 0.782 12.014 0.3895 0.4796 0.2511 46032TIP3 H1 8995 10.515 0.826 11.930 -0.1545 -1.2934 -0.8140 46032TIP3 H2 8996 10.432 0.720 11.999 2.3176 -2.1169 1.0514 46033TIP3 OH2 8997 1.850 4.159 5.110 -0.1919 0.1531 0.6130 46033TIP3 H1 8998 1.877 4.111 5.188 3.1913 1.2948 0.3049 46033TIP3 H2 8999 1.804 4.095 5.056 -0.4826 -1.2735 2.4753 46034TIP3 OH2 9000 3.773 10.457 12.545 -0.1959 -0.5682 -0.3158 46034TIP3 H1 9001 3.718 10.472 12.467 -1.9637 -0.4022 0.8945 46034TIP3 H2 9002 3.728 10.386 12.592 0.9999 -0.8573 0.4213 46035TIP3 OH2 9003 8.585 8.820 4.175 0.9272 -0.2434 -0.2218 46035TIP3 H1 9004 8.539 8.741 4.143 -0.3261 0.4324 -0.1619 46035TIP3 H2 9005 8.535 8.846 4.252 1.2128 0.7346 -0.3646 46036TIP3 OH2 9006 4.787 10.378 10.177 0.4947 0.4517 -0.9890 46036TIP3 H1 9007 4.882 10.389 10.181 1.0979 -3.3435 -0.4865 46036TIP3 H2 9008 4.772 10.340 10.090 0.1653 -2.9614 0.4099 46037TIP3 OH2 9009 10.124 4.947 11.010 0.1563 0.2112 -0.1512 46037TIP3 H1 9010 10.030 4.933 11.005 -0.1865 1.0539 2.4913 46037TIP3 H2 9011 10.162 4.859 11.005 -0.7415 -0.1421 -1.0901 46038TIP3 OH2 9012 2.603 9.195 1.954 -0.1397 -0.3931 0.1835 46038TIP3 H1 9013 2.657 9.218 1.878 -1.6136 0.9008 -0.5368 46038TIP3 H2 9014 2.555 9.118 1.926 -0.2415 -0.2698 0.0127 46039TIP3 OH2 9015 0.478 7.039 0.511 0.0978 -0.4004 0.2590 46039TIP3 H1 9016 0.400 7.009 0.557 -0.1727 0.3579 0.2953 46039TIP3 H2 9017 0.445 7.074 0.428 0.4803 -0.8055 -0.0705 46040TIP3 OH2 9018 10.354 11.201 13.640 0.4685 -0.4223 -0.4726 46040TIP3 H1 9019 10.278 11.256 13.619 0.2060 0.1024 1.5948 46040TIP3 H2 9020 10.337 11.170 13.729 1.8659 -1.7543 -0.6305 46041TIP3 OH2 9021 0.788 9.677 5.022 -0.2019 0.5153 0.2674 46041TIP3 H1 9022 0.861 9.615 5.012 -0.5528 0.4808 -3.3549 46041TIP3 H2 9023 0.710 9.622 5.017 -0.5473 0.8799 1.3078 46042TIP3 OH2 9024 6.407 8.920 5.126 -0.7206 -0.3820 0.2984 46042TIP3 H1 9025 6.389 8.826 5.125 0.8530 -0.7078 0.1267 46042TIP3 H2 9026 6.440 8.937 5.214 1.2115 -0.4661 -0.3855 46043TIP3 OH2 9027 5.955 6.592 3.578 0.3451 -0.4343 -0.1332 46043TIP3 H1 9028 5.907 6.526 3.527 0.2924 -0.3719 -0.1659 46043TIP3 H2 9029 6.008 6.638 3.513 -0.0042 -0.1051 -0.1944 46044TIP3 OH2 9030 4.954 6.287 11.445 0.6369 0.7625 -0.2956 46044TIP3 H1 9031 5.009 6.215 11.474 0.1407 0.8477 0.9291 46044TIP3 H2 9032 4.956 6.283 11.350 0.3520 -1.0660 -0.2539 46045TIP3 OH2 9033 10.267 10.327 10.245 0.1952 -0.1341 -0.2193 46045TIP3 H1 9034 10.249 10.281 10.163 1.4025 -1.2235 0.1105 46045TIP3 H2 9035 10.276 10.259 10.310 -2.4321 0.7764 1.2393 46046TIP3 OH2 9036 6.478 9.047 0.998 0.0078 0.0620 -0.7300 46046TIP3 H1 9037 6.418 9.028 0.925 1.0165 -1.4007 -1.2080 46046TIP3 H2 9038 6.421 9.050 1.075 -0.7933 -0.5028 -1.2773 46047TIP3 OH2 9039 1.599 9.788 11.369 -0.3402 -0.1357 -0.1292 46047TIP3 H1 9040 1.512 9.807 11.333 -1.1813 -3.0419 0.0787 46047TIP3 H2 9041 1.621 9.702 11.332 2.7351 0.7532 -0.6090 46048TIP3 OH2 9042 8.402 9.364 4.313 0.2443 -0.3140 0.0310 46048TIP3 H1 9043 8.381 9.396 4.401 -0.8664 4.7292 -1.7429 46048TIP3 H2 9044 8.317 9.355 4.270 0.8423 0.3916 -1.3704 46049TIP3 OH2 9045 7.883 3.424 2.623 0.7272 -0.1429 0.0148 46049TIP3 H1 9046 7.869 3.504 2.572 3.5798 1.3306 1.2980 46049TIP3 H2 9047 7.796 3.388 2.636 -0.6024 2.3610 -1.2339 46050TIP3 OH2 9048 9.900 6.151 10.860 0.4084 -0.2740 0.0956 46050TIP3 H1 9049 9.922 6.244 10.850 -0.5735 -0.2193 -2.3930 46050TIP3 H2 9050 9.985 6.107 10.858 0.7947 0.4516 -1.1643 46051TIP3 OH2 9051 3.537 6.140 12.164 -0.0593 -0.3417 -0.3318 46051TIP3 H1 9052 3.590 6.132 12.084 -1.4435 0.5964 -1.3967 46051TIP3 H2 9053 3.448 6.119 12.136 -0.5059 -0.4279 1.0800 46052TIP3 OH2 9054 9.353 4.917 2.451 -0.0868 0.3374 0.2604 46052TIP3 H1 9055 9.396 5.002 2.458 0.3764 0.4523 -2.6392 46052TIP3 H2 9056 9.278 4.923 2.509 1.3355 1.7466 2.0914 46053TIP3 OH2 9057 8.428 10.874 2.583 0.3150 0.5456 -0.1737 46053TIP3 H1 9058 8.427 10.780 2.565 3.0464 0.2576 0.7549 46053TIP3 H2 9059 8.484 10.910 2.513 0.6876 1.2074 0.4597 46054TIP3 OH2 9060 0.339 3.040 1.523 0.1942 0.5748 0.2010 46054TIP3 H1 9061 0.256 3.072 1.488 -0.7389 -0.1934 1.6013 46054TIP3 H2 9062 0.395 3.118 1.528 0.0066 0.8950 -1.8664 46055TIP3 OH2 9063 5.752 11.755 14.319 -0.0860 0.5025 0.5572 46055TIP3 H1 9064 5.687 11.825 14.312 -0.6777 -0.1543 -0.8618 46055TIP3 H2 9065 5.727 11.692 14.252 -0.8798 -2.1577 3.1305 46056TIP3 OH2 9066 4.890 1.896 14.849 0.6111 0.3437 0.1511 46056TIP3 H1 9067 4.980 1.927 14.851 1.1064 -1.0226 0.3008 46056TIP3 H2 9068 4.838 1.971 14.877 1.8470 0.6554 1.7682 46057TIP3 OH2 9069 11.409 9.958 13.146 -0.6290 0.0483 0.3230 46057TIP3 H1 9070 11.383 9.873 13.110 1.4818 -0.6213 0.2055 46057TIP3 H2 9071 11.464 9.936 13.222 -1.1364 1.3488 1.0963 46058TIP3 OH2 9072 10.298 5.747 0.480 0.2493 -0.4635 -0.0600 46058TIP3 H1 9073 10.282 5.689 0.406 1.6686 -1.7586 0.5978 46058TIP3 H2 9074 10.391 5.771 0.473 0.9818 -2.2184 2.3297 46059TIP3 OH2 9075 3.081 0.475 0.908 0.3480 -0.0899 -0.0313 46059TIP3 H1 9076 3.061 0.383 0.889 -0.3094 0.2256 -0.9330 46059TIP3 H2 9077 3.107 0.475 1.000 3.7537 -1.7085 -0.8370 46060TIP3 OH2 9078 12.062 1.931 12.266 0.1740 -0.8544 0.3519 46060TIP3 H1 9079 11.993 1.947 12.331 0.0053 -0.3670 0.0562 46060TIP3 H2 9080 12.030 1.973 12.186 1.0596 -0.1327 0.3553 46061TIP3 OH2 9081 9.987 8.486 1.181 0.9292 0.7783 -0.0758 46061TIP3 H1 9082 9.982 8.484 1.277 2.1753 -0.1779 -0.0029 46061TIP3 H2 9083 9.931 8.560 1.156 -1.2681 -0.3338 1.2194 46062TIP3 OH2 9084 3.721 10.547 12.920 -0.1907 1.2860 0.1421 46062TIP3 H1 9085 3.738 10.522 13.010 1.2538 -0.4776 -0.5557 46062TIP3 H2 9086 3.647 10.608 12.925 0.8507 2.4651 2.6064 46063TIP3 OH2 9087 7.665 5.872 11.485 0.2365 0.4264 0.0019 46063TIP3 H1 9088 7.715 5.945 11.523 1.2129 -0.5521 0.6430 46063TIP3 H2 9089 7.592 5.860 11.545 0.7799 0.0680 0.6097 46064TIP3 OH2 9090 10.478 9.771 14.828 -0.4572 0.4053 0.0759 46064TIP3 H1 9091 10.406 9.832 14.845 1.4384 3.5849 -2.1802 46064TIP3 H2 9092 10.452 9.724 14.749 -0.2097 1.3161 -0.5536 46065TIP3 OH2 9093 1.782 2.916 1.627 -0.1729 -0.8304 -0.2580 46065TIP3 H1 9094 1.807 2.826 1.648 -1.7907 -1.8483 -2.3146 46065TIP3 H2 9095 1.859 2.954 1.585 0.8011 -0.9421 1.3506 46066TIP3 OH2 9096 4.336 11.908 15.377 -0.0547 0.1151 -0.0732 46066TIP3 H1 9097 4.386 11.827 15.368 -1.4868 -0.8221 0.1444 46066TIP3 H2 9098 4.386 11.972 15.326 0.7906 -1.0314 -0.7541 46067TIP3 OH2 9099 9.570 4.190 12.390 0.3964 -0.0316 -0.0797 46067TIP3 H1 9100 9.638 4.158 12.330 1.5742 -2.4590 2.3452 46067TIP3 H2 9101 9.606 4.271 12.426 1.2888 -0.4288 -0.0476 46068TIP3 OH2 9102 0.930 6.253 12.389 -0.0053 0.6731 -0.1472 46068TIP3 H1 9103 0.993 6.225 12.322 0.1058 2.2135 -0.7298 46068TIP3 H2 9104 0.961 6.339 12.416 0.2149 -0.0804 2.2680 46069TIP3 OH2 9105 9.313 1.625 5.573 -0.5863 0.3234 0.9296 46069TIP3 H1 9106 9.294 1.537 5.541 0.1005 -0.2934 2.1546 46069TIP3 H2 9107 9.237 1.677 5.546 -0.8949 -0.5823 0.0009 46070TIP3 OH2 9108 11.988 11.601 11.079 0.2872 0.0396 -0.0053 46070TIP3 H1 9109 11.931 11.539 11.123 -0.6238 1.4274 0.8638 46070TIP3 H2 9110 12.031 11.649 11.150 -0.6809 1.8385 -0.5691 46071TIP3 OH2 9111 2.822 11.399 3.754 -0.4479 -0.1922 -0.0095 46071TIP3 H1 9112 2.817 11.491 3.729 0.3423 -0.1058 0.1298 46071TIP3 H2 9113 2.795 11.352 3.675 -0.0261 0.1379 -0.3551 46072TIP3 OH2 9114 11.725 0.571 5.527 0.0370 0.5102 0.1822 46072TIP3 H1 9115 11.763 0.650 5.566 0.1554 0.5510 -0.0134 46072TIP3 H2 9116 11.687 0.600 5.445 -1.2425 0.6440 0.7974 46073TIP3 OH2 9117 4.988 4.581 1.594 0.8032 0.5191 0.4125 46073TIP3 H1 9118 4.989 4.597 1.689 -0.2370 1.3113 0.3007 46073TIP3 H2 9119 5.080 4.586 1.569 1.1608 -0.2635 1.4654 46074TIP3 OH2 9120 7.309 9.864 4.905 0.2109 -0.1446 -0.6252 46074TIP3 H1 9121 7.339 9.820 4.825 0.0757 0.7115 -1.1683 46074TIP3 H2 9122 7.248 9.803 4.946 -0.0179 -0.4375 -1.3887 46075TIP3 OH2 9123 4.305 9.467 10.561 0.0276 0.9150 0.4001 46075TIP3 H1 9124 4.237 9.486 10.496 1.7553 -0.5202 -2.0285 46075TIP3 H2 9125 4.367 9.540 10.552 0.6023 0.3791 -0.0938 46076TIP3 OH2 9126 4.545 3.478 12.253 -0.7302 0.1068 -0.8608 46076TIP3 H1 9127 4.598 3.454 12.329 0.1863 -0.9014 -1.7918 46076TIP3 H2 9128 4.490 3.549 12.285 0.2643 0.3180 0.5016 46077TIP3 OH2 9129 5.154 0.954 12.609 0.0544 0.4824 -0.2045 46077TIP3 H1 9130 5.165 0.861 12.629 0.5735 0.6115 0.1222 46077TIP3 H2 9131 5.103 0.988 12.682 0.6110 0.6343 0.1114 46078TIP3 OH2 9132 9.813 4.771 10.492 0.3382 -0.2403 -0.3171 46078TIP3 H1 9133 9.873 4.784 10.419 -0.5677 0.4262 -0.9751 46078TIP3 H2 9134 9.751 4.844 10.485 0.7018 0.2976 1.6087 46079TIP3 OH2 9135 10.934 3.215 10.509 0.2203 0.7932 0.3055 46079TIP3 H1 9136 10.906 3.262 10.431 0.7205 0.3988 -0.1208 46079TIP3 H2 9137 10.854 3.171 10.540 0.1047 0.6165 -0.2250 46080TIP3 OH2 9138 3.778 3.530 11.222 -0.1618 -0.0348 0.0471 46080TIP3 H1 9139 3.841 3.474 11.267 0.6549 0.8026 -0.0212 46080TIP3 H2 9140 3.800 3.619 11.250 -3.4366 0.1697 2.7341 46081TIP3 OH2 9141 8.992 1.876 2.693 0.7448 0.1371 -0.4028 46081TIP3 H1 9142 9.070 1.873 2.638 0.0477 -0.0280 -1.3907 46081TIP3 H2 9143 8.940 1.801 2.666 -0.5151 1.1510 -0.8978 46082TIP3 OH2 9144 5.199 0.964 3.907 0.1235 -0.9206 0.0199 46082TIP3 H1 9145 5.142 1.030 3.945 -0.1233 0.1034 -2.0288 46082TIP3 H2 9146 5.249 1.010 3.840 0.0908 -2.7600 -1.3495 46083TIP3 OH2 9147 2.905 1.592 6.008 -0.1945 0.4038 0.7230 46083TIP3 H1 9148 2.988 1.640 6.009 0.3581 -0.4921 -0.0006 46083TIP3 H2 9149 2.931 1.500 5.998 -1.2923 0.1770 -0.2698 46084TIP3 OH2 9150 1.101 4.362 9.743 -0.2665 0.4981 0.5851 46084TIP3 H1 9151 1.040 4.427 9.777 -0.0036 1.4035 -0.6159 46084TIP3 H2 9152 1.084 4.359 9.649 1.3702 0.6330 0.2491 46085TIP3 OH2 9153 11.226 9.856 4.563 -0.0830 0.5530 -0.2450 46085TIP3 H1 9154 11.239 9.859 4.468 1.6779 -1.0872 -0.1283 46085TIP3 H2 9155 11.311 9.879 4.600 -0.7733 1.2712 0.9516 46086TIP3 OH2 9156 10.795 9.102 2.029 -0.1251 -0.2346 -0.2095 46086TIP3 H1 9157 10.788 9.017 1.986 1.4311 -0.1004 -0.7909 46086TIP3 H2 9158 10.888 9.111 2.048 -0.1795 1.5907 -0.6802 46087TIP3 OH2 9159 7.704 12.074 2.135 1.0548 0.2516 -0.0666 46087TIP3 H1 9160 7.759 0.026 2.116 0.1756 0.5960 -1.3381 46087TIP3 H2 9161 7.728 12.010 2.068 -1.3069 1.0658 -1.8089 46088TIP3 OH2 9162 8.085 11.799 14.368 0.0777 0.0526 -0.0245 46088TIP3 H1 9163 8.102 11.716 14.413 0.8436 0.0989 -0.2018 46088TIP3 H2 9164 8.099 11.779 14.276 -1.8226 -0.1295 -0.3134 46089TIP3 OH2 9165 9.500 4.265 0.833 -0.2192 -0.0094 0.6956 46089TIP3 H1 9166 9.595 4.272 0.828 -0.3406 1.7275 0.0549 46089TIP3 H2 9167 9.483 4.223 0.917 1.0943 1.1090 1.5727 46090TIP3 OH2 9168 10.060 0.628 0.187 0.1274 0.3605 0.0744 46090TIP3 H1 9169 10.113 0.648 0.109 -0.2955 1.5303 0.0698 46090TIP3 H2 9170 10.118 0.646 0.260 -0.0442 1.0260 0.0551 46091TIP3 OH2 9171 8.539 8.221 12.486 0.3250 -0.3818 -0.6256 46091TIP3 H1 9172 8.469 8.156 12.489 0.2078 -0.2549 -0.6234 46091TIP3 H2 9173 8.612 8.175 12.445 0.4682 -0.7266 0.0112 46092TIP3 OH2 9174 8.816 9.346 4.425 0.0083 0.0020 -0.2430 46092TIP3 H1 9175 8.818 9.318 4.333 1.1844 -0.8003 0.0123 46092TIP3 H2 9176 8.783 9.436 4.422 0.6129 0.2003 -1.5085 46093TIP3 OH2 9177 5.776 10.608 13.226 -0.0981 -0.0749 -0.5958 46093TIP3 H1 9178 5.802 10.533 13.280 -0.5716 -1.3918 -2.1171 46093TIP3 H2 9179 5.743 10.569 13.145 -0.7397 1.7795 -1.2827 46094TIP3 OH2 9180 9.287 2.632 4.773 -0.4797 0.2313 0.0906 46094TIP3 H1 9181 9.350 2.631 4.844 -0.5870 2.2056 0.2683 46094TIP3 H2 9182 9.333 2.674 4.700 0.0886 -2.9117 -1.5507 46095TIP3 OH2 9183 9.343 0.520 14.098 0.4281 -0.1857 0.2838 46095TIP3 H1 9184 9.295 0.441 14.070 0.5463 -0.2982 0.3953 46095TIP3 H2 9185 9.424 0.486 14.135 1.5664 0.0762 -1.7723 46096TIP3 OH2 9186 4.065 4.118 14.489 -0.2933 0.0035 0.2636 46096TIP3 H1 9187 4.103 4.139 14.574 -0.3613 1.5983 -0.0724 46096TIP3 H2 9188 3.971 4.117 14.504 -0.2995 0.1567 0.2362 46097TIP3 OH2 9189 1.917 8.514 5.108 -0.1681 0.0598 -0.0675 46097TIP3 H1 9190 1.844 8.475 5.156 -1.5158 1.3836 -0.9135 46097TIP3 H2 9191 1.879 8.593 5.068 1.6379 0.5694 -0.8850 46098TIP3 OH2 9192 10.418 1.809 15.227 -0.5097 0.0344 0.9448 46098TIP3 H1 9193 10.398 1.892 15.270 -0.8975 0.7844 -0.6116 46098TIP3 H2 9194 10.401 1.742 15.295 1.0580 1.2510 2.6244 46099TIP3 OH2 9195 10.895 3.279 6.168 -0.1936 -0.1860 -0.2769 46099TIP3 H1 9196 10.945 3.357 6.148 0.3429 -0.3456 0.4146 46099TIP3 H2 9197 10.960 3.214 6.193 -0.6355 -0.8482 -0.8078 46100TIP3 OH2 9198 3.763 11.299 1.022 0.0857 -0.1780 -0.2554 46100TIP3 H1 9199 3.843 11.344 1.046 -0.1220 -0.1910 0.4729 46100TIP3 H2 9200 3.787 11.206 1.022 0.1049 -0.1732 -0.1579 46101TIP3 OH2 9201 5.595 3.666 6.044 -0.7924 0.2705 -0.2195 46101TIP3 H1 9202 5.645 3.618 5.978 -1.5255 -0.3620 -0.3361 46101TIP3 H2 9203 5.535 3.600 6.080 -0.5119 0.6490 0.9650 46102TIP3 OH2 9204 5.801 3.153 3.228 0.3021 0.1523 -0.1483 46102TIP3 H1 9205 5.885 3.152 3.275 -0.7523 -0.2517 1.8424 46102TIP3 H2 9206 5.747 3.088 3.273 -1.7171 1.7159 -0.1473 46103TIP3 OH2 9207 3.261 1.261 13.260 0.3048 0.0220 -0.2344 46103TIP3 H1 9208 3.196 1.256 13.329 -1.6070 -0.0975 -1.9581 46103TIP3 H2 9209 3.277 1.170 13.235 -0.0604 0.1231 -0.8595 46104TIP3 OH2 9210 7.398 1.483 10.578 -0.5621 -0.9968 -0.1275 46104TIP3 H1 9211 7.394 1.531 10.660 0.0992 0.2855 -0.7991 46104TIP3 H2 9212 7.326 1.519 10.526 -1.1948 -2.0479 0.0025 46105TIP3 OH2 9213 0.538 11.516 15.071 -0.6492 -0.0454 0.1850 46105TIP3 H1 9214 0.612 11.546 15.123 0.4614 0.1711 -1.4245 46105TIP3 H2 9215 0.487 11.594 15.052 -0.7129 -0.0283 0.4257 46106TIP3 OH2 9216 5.229 3.181 1.035 0.5489 -0.1629 -0.1780 46106TIP3 H1 9217 5.280 3.243 0.983 0.5546 -0.1029 -0.1012 46106TIP3 H2 9218 5.287 3.105 1.045 -0.7819 -1.8364 -3.5257 46107TIP3 OH2 9219 9.314 4.946 11.109 0.6568 0.0762 -0.1272 46107TIP3 H1 9220 9.326 4.948 11.014 0.6843 -2.1710 -0.2172 46107TIP3 H2 9221 9.252 5.017 11.126 0.6440 0.5184 -1.8299 46108TIP3 OH2 9222 0.759 10.300 0.334 0.4992 0.2095 0.3076 46108TIP3 H1 9223 0.701 10.322 0.408 0.2945 0.9907 -0.0801 46108TIP3 H2 9224 0.794 10.214 0.357 -0.3530 -0.0105 0.8365 46109TIP3 OH2 9225 8.441 5.036 12.569 0.1522 -0.4336 -0.0352 46109TIP3 H1 9226 8.411 4.997 12.487 0.2495 -1.9526 0.6253 46109TIP3 H2 9227 8.470 4.962 12.622 0.0218 0.5114 1.4115 46110TIP3 OH2 9228 8.985 9.983 1.512 0.0787 0.0485 0.3498 46110TIP3 H1 9229 9.012 9.951 1.598 -2.2331 -1.1589 0.6977 46110TIP3 H2 9230 8.889 9.986 1.516 -0.0440 1.0424 -1.8201 46111TIP3 OH2 9231 11.758 8.843 13.490 0.2459 -0.5062 -0.2002 46111TIP3 H1 9232 11.851 8.856 13.505 -0.1496 0.8458 1.3704 46111TIP3 H2 9233 11.751 8.826 13.396 1.9854 0.2830 -0.5144 46112TIP3 OH2 9234 0.346 11.830 0.445 0.4744 0.3870 0.3620 46112TIP3 H1 9235 0.410 11.802 0.511 -0.4301 -1.5704 0.4760 46112TIP3 H2 9236 0.275 11.766 0.451 -1.0132 1.8748 -0.5086 46113TIP3 OH2 9237 11.697 9.173 2.941 -0.8251 0.0232 0.5583 46113TIP3 H1 9238 11.771 9.116 2.963 -0.6090 -0.7311 -1.8061 46113TIP3 H2 9239 11.706 9.248 3.000 3.4587 1.2783 -1.3236 46114TIP3 OH2 9240 6.497 1.057 0.846 -0.4072 0.1322 0.2880 46114TIP3 H1 9241 6.478 1.038 0.754 -2.0710 0.5707 0.5107 46114TIP3 H2 9242 6.591 1.076 0.847 -0.3513 0.1106 -1.3143 46115TIP3 OH2 9243 4.936 8.782 9.863 0.0363 -0.2100 -0.0012 46115TIP3 H1 9244 4.848 8.746 9.875 -0.7239 1.6644 0.3584 46115TIP3 H2 9245 4.922 8.873 9.838 1.8944 0.2491 0.4585 46116TIP3 OH2 9246 5.592 10.184 3.101 0.3042 -0.0466 0.5365 46116TIP3 H1 9247 5.511 10.210 3.056 -0.1327 -0.6262 0.9642 46116TIP3 H2 9248 5.660 10.238 3.062 -0.2899 0.4303 0.1456 46117TIP3 OH2 9249 1.849 2.856 13.715 0.4032 0.5737 -0.1971 46117TIP3 H1 9250 1.916 2.802 13.673 1.1073 1.3657 -0.1331 46117TIP3 H2 9251 1.790 2.881 13.644 0.5870 0.4586 -0.3920 46118TIP3 OH2 9252 8.348 3.473 11.640 0.1250 -0.5107 0.3747 46118TIP3 H1 9253 8.287 3.401 11.656 -2.2249 0.8329 -1.7923 46118TIP3 H2 9254 8.296 3.552 11.658 0.4876 0.7431 -3.3637 46119TIP3 OH2 9255 6.202 10.806 12.482 0.5854 -0.3962 0.0723 46119TIP3 H1 9256 6.226 10.715 12.465 0.6994 -0.4386 0.4376 46119TIP3 H2 9257 6.276 10.840 12.532 1.1435 0.2767 -1.1660 46120TIP3 OH2 9258 0.579 8.589 5.262 0.7281 0.2248 -0.4136 46120TIP3 H1 9259 0.550 8.507 5.221 -0.1740 1.0998 -1.5814 46120TIP3 H2 9260 0.672 8.574 5.281 0.1682 -1.7341 1.1286 46121TIP3 OH2 9261 1.369 6.535 6.055 -0.2750 0.1047 0.4755 46121TIP3 H1 9262 1.417 6.616 6.072 -2.8825 1.7243 0.6705 46121TIP3 H2 9263 1.278 6.556 6.076 -1.4847 -2.0875 -1.9669 46122TIP3 OH2 9264 6.008 8.843 13.290 -0.1540 -0.2085 0.1354 46122TIP3 H1 9265 5.957 8.768 13.321 -2.0171 0.6101 -0.8105 46122TIP3 H2 9266 6.027 8.893 13.369 -3.1437 0.8339 0.2980 46123TIP3 OH2 9267 1.289 7.831 3.127 0.0148 -0.0237 0.9366 46123TIP3 H1 9268 1.346 7.824 3.203 0.1393 1.8978 1.0844 46123TIP3 H2 9269 1.333 7.781 3.059 0.5396 -0.7255 1.7767 46124TIP3 OH2 9270 5.488 0.144 12.502 0.9384 -0.1537 -0.1663 46124TIP3 H1 9271 5.425 0.216 12.494 0.1989 -0.5958 1.3345 46124TIP3 H2 9272 5.454 0.076 12.445 -0.5076 -0.7298 1.2963 46125TIP3 OH2 9273 9.540 0.718 1.882 0.5450 0.0825 0.6501 46125TIP3 H1 9274 9.538 0.624 1.904 -0.5769 0.3556 1.8559 46125TIP3 H2 9275 9.632 0.742 1.887 0.6651 -0.5827 2.0269 46126TIP3 OH2 9276 2.557 8.262 11.089 0.2520 0.2973 -0.4124 46126TIP3 H1 9277 2.573 8.210 11.168 0.2036 1.4506 0.3785 46126TIP3 H2 9278 2.643 8.270 11.048 -0.0203 -1.9574 -1.5744 46127TIP3 OH2 9279 0.142 5.481 15.071 -0.1884 -0.1572 0.3091 46127TIP3 H1 9280 0.125 5.474 14.978 -0.3345 1.5376 0.1728 46127TIP3 H2 9281 0.062 5.521 15.107 0.8901 1.7996 0.6800 46128TIP3 OH2 9282 8.097 0.136 0.048 -0.0103 0.4322 0.1719 46128TIP3 H1 9283 8.094 0.197 15.435 1.9827 1.5315 0.9165 46128TIP3 H2 9284 8.069 0.189 0.123 0.2147 -0.0061 0.5688 46129TIP3 OH2 9285 5.296 4.891 4.757 -0.3830 0.7710 0.6521 46129TIP3 H1 9286 5.304 4.807 4.802 -0.3509 0.6358 0.3918 46129TIP3 H2 9287 5.370 4.943 4.791 -0.2276 0.5935 0.5879 46130TIP3 OH2 9288 6.980 3.758 12.302 -0.0101 0.1798 -0.4059 46130TIP3 H1 9289 7.005 3.842 12.262 -1.0127 -0.1915 -1.9035 46130TIP3 H2 9290 7.055 3.734 12.356 0.6412 1.6256 -0.6118 46131TIP3 OH2 9291 0.696 0.153 12.769 -0.0456 0.1682 -0.6644 46131TIP3 H1 9292 0.719 0.066 12.738 -0.1134 0.1212 -0.5815 46131TIP3 H2 9293 0.702 0.209 12.691 -0.0348 0.0843 -0.7235 46132TIP3 OH2 9294 2.695 9.939 12.087 0.2461 -0.2355 0.0216 46132TIP3 H1 9295 2.724 10.026 12.058 2.3560 -0.8757 -0.0035 46132TIP3 H2 9296 2.750 9.921 12.164 -0.5259 -1.3406 0.3319 46133TIP3 OH2 9297 3.476 1.777 4.534 -0.3752 -0.1981 0.2368 46133TIP3 H1 9298 3.522 1.744 4.611 1.3441 2.0782 0.3054 46133TIP3 H2 9299 3.512 1.728 4.460 2.0719 1.2858 0.3366 46134TIP3 OH2 9300 5.636 10.871 12.543 -0.3293 -0.0079 0.2569 46134TIP3 H1 9301 5.644 10.941 12.607 0.0426 1.5477 -1.3869 46134TIP3 H2 9302 5.726 10.855 12.513 -0.7019 1.1233 -1.6577 46135TIP3 OH2 9303 0.820 7.308 2.678 0.4213 0.2346 -0.7469 46135TIP3 H1 9304 0.866 7.236 2.636 -0.1899 -0.8191 0.3482 46135TIP3 H2 9305 0.870 7.386 2.653 1.0907 -0.5488 -1.9433 46136TIP3 OH2 9306 2.784 7.936 14.065 0.8657 -0.7127 0.1094 46136TIP3 H1 9307 2.767 8.029 14.075 0.8905 -0.3539 -2.4849 46136TIP3 H2 9308 2.777 7.900 14.154 0.1692 1.6188 1.0610 46137TIP3 OH2 9309 10.637 7.600 14.522 0.2856 0.0874 0.2460 46137TIP3 H1 9310 10.625 7.627 14.431 0.3096 1.4141 0.6152 46137TIP3 H2 9311 10.550 7.574 14.551 0.3651 -0.7978 -0.2920 46138TIP3 OH2 9312 0.393 6.864 1.410 -0.0944 0.3915 -0.6425 46138TIP3 H1 9313 0.479 6.868 1.368 -0.7385 0.6436 -2.0022 46138TIP3 H2 9314 0.400 6.793 1.474 1.2565 0.7324 -0.3879 46139TIP3 OH2 9315 1.089 0.597 3.111 -0.1572 -0.4204 0.0874 46139TIP3 H1 9316 1.068 0.527 3.048 -0.4437 0.8474 -1.2831 46139TIP3 H2 9317 1.063 0.677 3.066 -1.6520 0.4590 2.3718 46140TIP3 OH2 9318 3.842 1.655 3.393 -0.6244 0.1926 0.5142 46140TIP3 H1 9319 3.849 1.660 3.488 0.1016 2.9465 0.4190 46140TIP3 H2 9320 3.750 1.676 3.375 -1.6455 -3.5059 0.6081 46141TIP3 OH2 9321 6.282 4.307 3.807 0.2656 -0.3018 0.3594 46141TIP3 H1 9322 6.228 4.360 3.748 2.1119 -0.2913 -1.4149 46141TIP3 H2 9323 6.263 4.342 3.894 -1.2053 0.8859 -0.3811 46142TIP3 OH2 9324 7.338 7.065 13.005 -0.3203 -0.5228 -0.3398 46142TIP3 H1 9325 7.376 7.121 13.072 -0.4752 0.5458 -1.1119 46142TIP3 H2 9326 7.410 7.048 12.944 0.1937 -2.6510 0.7902 46143TIP3 OH2 9327 5.878 3.037 5.664 0.1269 0.6900 -0.1872 46143TIP3 H1 9328 5.960 3.009 5.624 0.9816 1.2210 1.1297 46143TIP3 H2 9329 5.904 3.078 5.747 -1.5968 -0.8592 1.2064 46144TIP3 OH2 9330 8.101 3.103 10.775 0.6794 0.4039 0.1184 46144TIP3 H1 9331 8.083 3.042 10.846 -1.0626 1.4164 0.6132 46144TIP3 H2 9332 8.034 3.084 10.709 0.2436 1.6165 0.1926 46145TIP3 OH2 9333 8.273 1.988 14.466 -0.4586 0.9009 0.7490 46145TIP3 H1 9334 8.281 1.895 14.486 -2.6561 0.6296 0.6359 46145TIP3 H2 9335 8.178 2.004 14.462 -0.1719 3.3056 1.5507 46146TIP3 OH2 9336 5.444 2.673 13.099 0.5551 0.4013 -0.1912 46146TIP3 H1 9337 5.380 2.701 13.033 0.7541 1.4332 0.0357 46146TIP3 H2 9338 5.461 2.751 13.150 1.9929 0.1464 -0.2356 46147TIP3 OH2 9339 9.413 10.392 15.057 0.1743 -0.1453 0.1131 46147TIP3 H1 9340 9.444 10.410 14.969 1.1632 0.8737 0.6474 46147TIP3 H2 9341 9.413 10.477 15.101 3.0792 -1.0395 2.1380 46148TIP3 OH2 9342 1.031 0.327 13.169 -0.0741 0.1256 0.1348 46148TIP3 H1 9343 1.080 0.352 13.090 3.0769 0.7457 2.1084 46148TIP3 H2 9344 1.006 0.410 13.208 0.8432 -0.0710 1.1720 46149TIP3 OH2 9345 0.641 11.712 12.627 -0.1844 -0.0389 0.4612 46149TIP3 H1 9346 0.611 11.694 12.717 -0.5535 0.0455 0.3568 46149TIP3 H2 9347 0.591 11.651 12.573 -0.4365 0.3552 0.2454 46150TIP3 OH2 9348 3.915 1.557 15.059 -0.3326 0.3111 0.4130 46150TIP3 H1 9349 3.988 1.603 15.017 -0.5562 0.5781 0.3174 46150TIP3 H2 9350 3.950 1.531 15.144 0.2483 -0.5531 -0.0652 46151TIP3 OH2 9351 10.498 9.221 1.703 0.6540 0.0188 0.4334 46151TIP3 H1 9352 10.555 9.298 1.710 2.3380 -1.0018 -1.2137 46151TIP3 H2 9353 10.479 9.214 1.609 -1.6238 -0.1310 0.8458 46152TIP3 OH2 9354 0.955 10.513 3.833 -0.7418 -0.4041 0.4576 46152TIP3 H1 9355 1.007 10.580 3.877 -0.4045 0.0681 -0.6400 46152TIP3 H2 9356 0.948 10.543 3.742 -1.9512 -1.0421 0.3169 46153TIP3 OH2 9357 8.788 0.382 10.314 0.0693 0.4009 0.0008 46153TIP3 H1 9358 8.816 0.390 10.405 1.3448 -0.6634 -0.2697 46153TIP3 H2 9359 8.869 0.388 10.263 -0.6328 1.0469 -1.0754 46154TIP3 OH2 9360 4.690 0.844 2.444 0.2102 0.4319 -0.1240 46154TIP3 H1 9361 4.727 0.919 2.399 0.9978 -1.2267 -2.4216 46154TIP3 H2 9362 4.600 0.838 2.413 1.1466 -1.5247 -2.7919 46155TIP3 OH2 9363 3.151 11.053 6.272 -0.2459 0.0834 -0.2964 46155TIP3 H1 9364 3.105 11.137 6.274 -0.1357 0.1656 -0.9781 46155TIP3 H2 9365 3.155 11.030 6.179 -1.0131 -1.0919 -0.0513 46156TIP3 OH2 9366 3.987 3.757 1.853 0.2581 0.5621 0.1008 46156TIP3 H1 9367 3.979 3.809 1.933 2.1315 1.1380 -0.0265 46156TIP3 H2 9368 4.080 3.764 1.830 0.1287 -1.1218 -1.1000 46157TIP3 OH2 9369 2.703 10.420 10.878 -0.3156 0.4529 0.2481 46157TIP3 H1 9370 2.673 10.351 10.818 -0.4408 0.4411 0.3260 46157TIP3 H2 9371 2.798 10.409 10.881 -0.5626 -1.8432 2.8314 46158TIP3 OH2 9372 0.899 3.811 0.581 -0.5860 -0.0866 0.2612 46158TIP3 H1 9373 0.946 3.763 0.648 1.0623 1.7226 0.5044 46158TIP3 H2 9374 0.915 3.903 0.602 -0.1041 0.5634 -2.5003 46159TIP3 OH2 9375 5.080 4.265 1.893 0.3638 -0.1449 0.5848 46159TIP3 H1 9376 5.153 4.267 1.831 1.8758 0.9198 2.2626 46159TIP3 H2 9377 5.056 4.173 1.899 0.4330 -0.3094 -1.2477 46160TIP3 OH2 9378 3.471 5.998 13.610 -0.0686 0.0180 -0.5801 46160TIP3 H1 9379 3.465 6.069 13.547 -0.9258 1.8718 1.4549 46160TIP3 H2 9380 3.515 6.036 13.686 0.2231 -1.8742 0.2665 46161TIP3 OH2 9381 3.240 4.745 12.876 0.4981 -0.2652 0.1106 46161TIP3 H1 9382 3.190 4.721 12.798 -0.4301 -0.4291 0.7464 46161TIP3 H2 9383 3.325 4.703 12.863 -0.1880 -1.6438 -0.0689 46162TIP3 OH2 9384 10.715 6.382 2.871 0.0722 0.4568 0.0452 46162TIP3 H1 9385 10.807 6.381 2.845 -0.2448 0.9912 -1.1646 46162TIP3 H2 9386 10.682 6.296 2.845 0.1035 0.4542 0.0121 46163TIP3 OH2 9387 8.554 1.705 14.438 0.2970 -0.5443 0.0479 46163TIP3 H1 9388 8.609 1.631 14.463 0.3055 -1.0966 -1.4654 46163TIP3 H2 9389 8.535 1.689 14.345 -1.7713 0.0306 0.3313 46164TIP3 OH2 9390 11.448 1.768 15.329 -0.2261 0.2907 0.1407 46164TIP3 H1 9391 11.365 1.792 15.370 -1.1113 0.4740 -1.6581 46164TIP3 H2 9392 11.473 1.686 15.372 -2.7066 -1.1977 -1.0275 46165TIP3 OH2 9393 2.713 8.909 4.240 -0.1787 -0.3558 -0.8824 46165TIP3 H1 9394 2.758 8.829 4.212 0.8859 0.0930 -0.5078 46165TIP3 H2 9395 2.635 8.877 4.286 0.7665 -1.2361 0.1851 46166TIP3 OH2 9396 5.114 0.305 3.354 -0.4761 0.7443 -0.6926 46166TIP3 H1 9397 5.043 0.241 3.367 -0.2209 0.4823 -0.5642 46166TIP3 H2 9398 5.137 0.332 3.443 -0.4628 0.8817 -0.7382 46167TIP3 OH2 9399 10.248 1.828 13.958 0.1513 -0.4460 -0.1429 46167TIP3 H1 9400 10.171 1.878 13.933 0.8273 2.2440 2.5604 46167TIP3 H2 9401 10.217 1.738 13.966 -1.2501 -0.5893 -4.6789 46168TIP3 OH2 9402 10.887 3.077 1.804 0.4066 0.2682 -0.1025 46168TIP3 H1 9403 10.870 3.152 1.749 0.2852 1.2178 1.1742 46168TIP3 H2 9404 10.814 3.017 1.787 -0.0502 0.8945 -0.3847 46169TIP3 OH2 9405 4.309 10.279 6.373 0.1784 -0.4734 0.6048 46169TIP3 H1 9406 4.232 10.253 6.423 1.0167 -1.1599 1.5963 46169TIP3 H2 9407 4.346 10.352 6.422 1.6953 -1.9298 1.7680 46170TIP3 OH2 9408 4.493 11.283 10.125 0.0113 0.4935 -0.0902 46170TIP3 H1 9409 4.538 11.292 10.040 0.1337 -1.7225 -0.3230 46170TIP3 H2 9410 4.404 11.255 10.102 0.4402 -1.5455 0.4568 46171TIP3 OH2 9411 10.192 10.197 13.745 -0.0988 0.4165 0.5424 46171TIP3 H1 9412 10.274 10.211 13.793 -0.1833 1.6167 0.3658 46171TIP3 H2 9413 10.148 10.282 13.746 -0.4680 0.2771 -1.0039 46172TIP3 OH2 9414 4.524 5.795 5.952 0.2506 0.5379 0.2232 46172TIP3 H1 9415 4.601 5.849 5.934 2.3749 -2.5237 -0.6868 46172TIP3 H2 9416 4.557 5.724 6.007 -1.3882 -1.9776 -1.7986 46173TIP3 OH2 9417 4.154 5.172 8.270 0.6519 0.2040 0.1542 46173TIP3 H1 9418 4.175 5.129 8.187 3.6129 -0.8344 1.3237 46173TIP3 H2 9419 4.223 5.237 8.282 0.5125 0.0661 1.9715 46174TIP3 OH2 9420 10.393 4.574 0.921 -0.2922 -0.4391 0.4417 46174TIP3 H1 9421 10.414 4.484 0.894 -1.1888 -0.4638 -0.2159 46174TIP3 H2 9422 10.304 4.568 0.958 -0.2014 0.1095 0.7650 46175TIP3 OH2 9423 9.728 9.235 14.249 -0.2074 0.5023 0.5664 46175TIP3 H1 9424 9.686 9.203 14.329 -0.2704 -0.2797 0.2284 46175TIP3 H2 9425 9.678 9.194 14.178 1.8212 -1.4076 0.1384 46176TIP3 OH2 9426 10.990 8.478 13.540 0.0478 0.3521 0.1382 46176TIP3 H1 9427 11.011 8.421 13.467 -2.1831 1.0353 -1.1521 46176TIP3 H2 9428 11.016 8.565 13.511 -0.3081 0.5466 0.3971 46177TIP3 OH2 9429 3.471 0.138 5.400 0.1599 -0.3021 0.3767 46177TIP3 H1 9430 3.425 0.208 5.354 0.9355 -0.5294 -0.7848 46177TIP3 H2 9431 3.412 0.113 5.471 -0.6558 0.6960 0.0692 46178TIP3 OH2 9432 6.367 10.829 1.656 -0.5677 -0.2207 0.3303 46178TIP3 H1 9433 6.280 10.869 1.657 0.0476 1.3308 3.3548 46178TIP3 H2 9434 6.412 10.870 1.582 -1.2400 1.8173 0.9826 46179TIP3 OH2 9435 2.786 8.233 3.102 0.5267 -0.4004 0.3978 46179TIP3 H1 9436 2.757 8.205 3.189 1.6473 1.0934 1.3037 46179TIP3 H2 9437 2.784 8.329 3.106 0.3144 -0.3062 -1.3297 46180TIP3 OH2 9438 4.087 11.066 3.064 0.0176 0.2943 -0.5736 46180TIP3 H1 9439 4.084 10.986 3.117 -0.5034 0.6939 0.0064 46180TIP3 H2 9440 4.079 11.137 3.127 1.3934 0.8479 -0.9912 46181TIP3 OH2 9441 10.599 8.877 4.498 -0.2630 -0.0676 0.0919 46181TIP3 H1 9442 10.621 8.798 4.448 1.0532 -0.0760 0.6534 46181TIP3 H2 9443 10.535 8.847 4.563 0.7296 -0.8535 0.7457 46182TIP3 OH2 9444 5.191 7.563 1.404 -0.0079 -0.4636 0.4183 46182TIP3 H1 9445 5.132 7.549 1.478 -2.7749 -1.9665 -1.8707 46182TIP3 H2 9446 5.155 7.508 1.335 2.6100 0.6335 -1.9831 46183TIP3 OH2 9447 9.403 1.046 3.229 0.1826 0.6226 0.4368 46183TIP3 H1 9448 9.446 1.053 3.314 0.4407 -1.1024 0.4774 46183TIP3 H2 9449 9.320 1.002 3.248 -0.7093 2.0887 0.0672 46184TIP3 OH2 9450 11.682 1.255 1.633 0.1665 -0.0893 0.2933 46184TIP3 H1 9451 11.606 1.296 1.592 0.7270 -0.5551 -1.2602 46184TIP3 H2 9452 11.752 1.319 1.625 -0.1242 0.5470 2.1746 46185TIP3 OH2 9453 3.208 1.122 9.202 0.2351 0.0391 -0.3176 46185TIP3 H1 9454 3.266 1.056 9.165 0.0080 -0.2543 -0.1526 46185TIP3 H2 9455 3.261 1.202 9.204 0.1290 0.1716 -1.6696 46186TIP3 OH2 9456 0.632 10.243 15.268 0.3239 -0.2352 -0.0871 46186TIP3 H1 9457 0.617 10.188 15.345 0.7554 0.3559 0.4320 46186TIP3 H2 9458 0.697 10.307 15.297 0.1429 0.2843 -0.8096 46187TIP3 OH2 9459 10.976 0.649 4.282 0.6505 -0.7708 -0.3924 46187TIP3 H1 9460 11.024 0.566 4.288 0.4435 -0.8905 -0.3624 46187TIP3 H2 9461 10.978 0.684 4.371 0.4360 -0.9188 -0.3264 46188TIP3 OH2 9462 6.126 5.366 14.154 -0.0087 0.3516 0.2683 46188TIP3 H1 9463 6.065 5.352 14.082 0.3244 0.8293 -0.1118 46188TIP3 H2 9464 6.153 5.457 14.146 0.1006 0.3881 0.9482 46189TIP3 OH2 9465 4.706 0.522 0.600 -0.6862 -0.0248 0.2928 46189TIP3 H1 9466 4.677 0.602 0.555 0.3347 0.7533 0.9711 46189TIP3 H2 9467 4.688 0.452 0.537 -4.8484 0.1957 0.9446 46190TIP3 OH2 9468 11.973 8.300 4.753 -0.1101 0.4788 -0.1012 46190TIP3 H1 9469 11.885 8.292 4.791 0.1514 -0.8225 0.2827 46190TIP3 H2 9470 11.997 8.211 4.729 0.7705 0.9400 -1.0025 46191TIP3 OH2 9471 7.791 5.525 4.975 0.2434 0.2119 0.2691 46191TIP3 H1 9472 7.866 5.520 5.033 0.9268 -2.2798 -0.7289 46191TIP3 H2 9473 7.785 5.439 4.935 -1.6084 1.1199 -1.6189 46192TIP3 OH2 9474 2.021 0.789 4.266 0.5135 -0.0108 0.0115 46192TIP3 H1 9475 1.930 0.765 4.281 -0.0494 1.1857 -1.2061 46192TIP3 H2 9476 2.056 0.810 4.352 -1.1584 2.0522 0.2734 46193TIP3 OH2 9477 0.100 3.120 5.166 0.3169 0.2826 -0.1237 46193TIP3 H1 9478 0.191 3.094 5.180 0.1882 0.4215 1.0665 46193TIP3 H2 9479 0.048 3.044 5.193 0.0712 0.3176 -0.4879 46194TIP3 OH2 9480 2.169 1.167 14.594 -0.2898 0.0546 -0.3854 46194TIP3 H1 9481 2.230 1.180 14.667 -0.1409 0.0148 -0.5019 46194TIP3 H2 9482 2.130 1.081 14.610 1.2340 -0.8806 -1.4180 46195TIP3 OH2 9483 11.907 4.985 11.656 -0.3362 0.5037 0.2455 46195TIP3 H1 9484 11.962 5.025 11.589 -1.0905 0.6189 -0.3237 46195TIP3 H2 9485 11.903 5.050 11.726 2.6526 -0.6634 1.6812 46196TIP3 OH2 9486 0.401 4.918 4.540 -0.1396 -0.0653 0.1071 46196TIP3 H1 9487 0.375 4.826 4.552 -1.7062 0.2947 -0.2611 46196TIP3 H2 9488 0.464 4.935 4.610 -0.3666 -1.2214 0.6108 46197TIP3 OH2 9489 5.350 7.290 12.330 0.6120 -0.3425 -0.0404 46197TIP3 H1 9490 5.334 7.265 12.421 4.6481 -1.5094 0.5420 46197TIP3 H2 9491 5.375 7.382 12.335 -0.9912 0.1377 -0.3051 46198TIP3 OH2 9492 8.610 11.440 14.460 0.0155 0.2194 0.0147 46198TIP3 H1 9493 8.518 11.418 14.478 0.4856 -0.2742 2.1025 46198TIP3 H2 9494 8.649 11.451 14.547 2.3260 -1.1806 -0.7560 46199TIP3 OH2 9495 1.433 10.289 0.183 -0.0820 0.3190 -0.0145 46199TIP3 H1 9496 1.462 10.289 0.274 -1.4142 2.0381 0.4592 46199TIP3 H2 9497 1.349 10.243 0.185 -1.1489 2.2021 0.0331 46200TIP3 OH2 9498 2.866 6.134 11.023 0.2844 0.0400 0.3023 46200TIP3 H1 9499 2.887 6.145 10.931 0.0247 0.4702 0.2904 46200TIP3 H2 9500 2.897 6.214 11.064 0.4781 -0.1872 0.6047 46201TIP3 OH2 9501 4.788 10.881 13.741 -0.2647 0.2592 0.1731 46201TIP3 H1 9502 4.879 10.852 13.751 0.1657 1.6706 0.5625 46201TIP3 H2 9503 4.778 10.952 13.804 -0.9348 1.7028 -1.4694 46202TIP3 OH2 9504 1.929 9.673 9.472 -0.2029 -0.6323 0.2092 46202TIP3 H1 9505 1.919 9.580 9.491 -1.1186 -0.9771 -1.6921 46202TIP3 H2 9506 1.840 9.707 9.471 -0.0766 -0.2572 -1.2898 46203TIP3 OH2 9507 6.814 8.469 2.993 -0.3505 0.3329 -0.2840 46203TIP3 H1 9508 6.762 8.515 3.059 1.2405 -0.6814 1.8113 46203TIP3 H2 9509 6.859 8.400 3.042 0.3744 -0.9442 -2.5938 46204TIP3 OH2 9510 0.200 0.298 10.888 0.7482 0.5132 -0.4075 46204TIP3 H1 9511 0.127 0.237 10.897 0.4974 1.0128 1.1507 46204TIP3 H2 9512 0.163 0.375 10.845 0.3344 0.7717 0.3939 46205TIP3 OH2 9513 10.776 6.215 13.958 -0.3037 0.2448 -0.4488 46205TIP3 H1 9514 10.766 6.178 13.870 0.8529 1.1204 -0.9695 46205TIP3 H2 9515 10.728 6.155 14.015 -0.2865 -0.8436 -1.5551 46206TIP3 OH2 9516 5.733 0.463 5.762 -0.0044 0.5709 -0.2093 46206TIP3 H1 9517 5.775 0.433 5.682 1.6424 0.7759 0.5275 46206TIP3 H2 9518 5.709 0.554 5.744 -2.6346 -0.2897 -1.5438 46207TIP3 OH2 9519 7.466 3.231 12.698 0.0352 0.5510 0.1966 46207TIP3 H1 9520 7.397 3.196 12.754 -0.3414 0.4743 -0.3123 46207TIP3 H2 9521 7.543 3.177 12.717 0.6648 2.0540 2.4932 46208TIP3 OH2 9522 1.513 8.454 3.073 -0.1357 0.5414 0.2102 46208TIP3 H1 9523 1.602 8.427 3.049 0.1063 -0.5699 2.1092 46208TIP3 H2 9524 1.519 8.548 3.086 0.5497 0.6114 -0.5028 46209TIP3 OH2 9525 6.724 7.170 11.791 0.2490 0.1206 -0.4249 46209TIP3 H1 9526 6.719 7.260 11.825 -1.2733 0.0326 -0.3330 46209TIP3 H2 9527 6.800 7.133 11.835 -0.6073 0.5760 1.6029 46210TIP3 OH2 9528 4.398 9.635 15.353 0.3686 0.2214 -0.2297 46210TIP3 H1 9529 4.361 9.547 15.362 0.1493 0.5220 3.2723 46210TIP3 H2 9530 4.492 9.620 15.343 0.1048 -0.3778 -2.5202 46211TIP3 OH2 9531 4.141 9.621 13.603 0.4939 0.0785 -0.1846 46211TIP3 H1 9532 4.154 9.634 13.510 -3.6055 -0.0444 -0.9679 46211TIP3 H2 9533 4.052 9.587 13.610 1.3105 -1.8939 3.6703 46212TIP3 OH2 9534 8.526 11.850 11.366 0.0700 0.0112 -0.1077 46212TIP3 H1 9535 8.573 11.768 11.384 0.3474 -0.1551 -1.4628 46212TIP3 H2 9536 8.536 11.902 11.446 1.3199 -0.6015 0.1528 46213TIP3 OH2 9537 5.752 5.273 1.869 -0.5889 0.2068 -0.3982 46213TIP3 H1 9538 5.802 5.353 1.888 0.4720 -1.0980 3.2852 46213TIP3 H2 9539 5.661 5.299 1.882 -0.3907 1.1397 -0.7625 46214TIP3 OH2 9540 2.800 11.964 0.459 0.1535 -0.1785 0.4192 46214TIP3 H1 9541 2.879 12.010 0.429 0.2310 0.2632 1.2687 46214TIP3 H2 9542 2.750 12.031 0.506 -1.0058 -0.3115 -0.5744 46215TIP3 OH2 9543 8.555 9.271 4.088 0.0056 -0.2778 -0.3266 46215TIP3 H1 9544 8.523 9.299 4.174 0.6169 0.9706 -0.4856 46215TIP3 H2 9545 8.513 9.331 4.027 1.8078 0.7477 -0.6276 46216TIP3 OH2 9546 5.662 7.178 11.302 -0.6886 0.3133 0.3536 46216TIP3 H1 9547 5.682 7.251 11.362 -1.2993 1.0226 -0.2950 46216TIP3 H2 9548 5.615 7.219 11.230 0.3816 -0.4750 -0.8202 46217TIP3 OH2 9549 7.250 0.994 14.982 -0.0145 -0.2971 -0.3351 46217TIP3 H1 9550 7.274 0.915 14.933 1.1685 -0.1489 -0.0151 46217TIP3 H2 9551 7.258 0.969 15.074 -1.4355 -0.3305 -0.1919 46218TIP3 OH2 9552 3.953 1.456 14.639 -0.2450 0.8726 -0.3652 46218TIP3 H1 9553 3.943 1.400 14.562 0.1969 1.4190 -0.8286 46218TIP3 H2 9554 3.923 1.401 14.712 2.3096 -0.8341 -0.4533 46219TIP3 OH2 9555 11.267 8.021 11.652 1.1239 -0.3416 -0.7461 46219TIP3 H1 9556 11.326 8.009 11.727 -1.3404 0.9367 1.5828 46219TIP3 H2 9557 11.182 7.992 11.683 0.2425 -1.1915 -3.6365 46220TIP3 OH2 9558 11.514 2.534 3.807 0.2028 0.3834 0.4574 46220TIP3 H1 9559 11.600 2.502 3.833 0.6430 0.5640 -0.7325 46220TIP3 H2 9560 11.466 2.456 3.780 -0.5817 0.0622 2.5859 46221TIP3 OH2 9561 4.100 3.226 10.428 -0.3619 0.2745 -0.8284 46221TIP3 H1 9562 4.085 3.160 10.361 -1.1430 -1.4149 0.9176 46221TIP3 H2 9563 4.018 3.230 10.477 1.1958 -1.2516 2.2471 46222TIP3 OH2 9564 7.371 2.468 12.830 -0.1758 0.0794 -0.1733 46222TIP3 H1 9565 7.415 2.429 12.906 -2.1329 -1.9809 0.0349 46222TIP3 H2 9566 7.425 2.443 12.756 1.6223 1.8874 0.4376 46223TIP3 OH2 9567 11.321 0.023 2.825 -0.7376 -0.0111 -0.0046 46223TIP3 H1 9568 11.337 0.089 2.758 -1.4265 -0.7001 -0.8798 46223TIP3 H2 9569 11.402 0.021 2.876 -0.0319 0.2509 -1.0661 46224TIP3 OH2 9570 9.866 10.344 3.189 0.3194 -0.1057 0.2123 46224TIP3 H1 9571 9.917 10.423 3.169 -0.4145 0.4964 0.6750 46224TIP3 H2 9572 9.784 10.377 3.226 -0.1514 -1.0813 0.0618 46225TIP3 OH2 9573 1.265 2.116 14.116 0.1670 -0.7030 0.3500 46225TIP3 H1 9574 1.192 2.098 14.176 0.0420 -0.9735 0.1199 46225TIP3 H2 9575 1.342 2.084 14.162 -0.0543 -1.9237 -0.0748 46226TIP3 OH2 9576 0.262 8.090 10.944 0.6475 -0.1829 0.1135 46226TIP3 H1 9577 0.283 8.181 10.922 -0.7790 0.0944 -0.2274 46226TIP3 H2 9578 0.336 8.040 10.910 0.0775 0.5698 -2.4935 46227TIP3 OH2 9579 10.009 9.092 12.483 -0.1418 -0.1943 0.3134 46227TIP3 H1 9580 10.047 9.171 12.445 0.0880 -0.8312 -0.8530 46227TIP3 H2 9581 10.076 9.025 12.469 -0.2723 -0.5657 1.4187 46228TIP3 OH2 9582 8.253 6.986 14.981 -0.0766 -0.1306 0.7111 46228TIP3 H1 9583 8.280 7.044 15.052 2.6072 -1.6866 1.1306 46228TIP3 H2 9584 8.293 7.023 14.902 -0.3103 -0.1340 0.5918 46229TIP3 OH2 9585 4.391 10.346 10.062 0.0774 -0.0276 -0.0305 46229TIP3 H1 9586 4.380 10.388 9.977 1.3359 -0.6734 -0.5449 46229TIP3 H2 9587 4.339 10.399 10.122 -1.2473 0.1383 -1.2847 46230TIP3 OH2 9588 0.704 0.445 0.751 0.1723 0.1721 -0.0173 46230TIP3 H1 9589 0.610 0.457 0.759 0.4412 3.4962 -0.7325 46230TIP3 H2 9590 0.742 0.506 0.814 1.8172 1.3121 -1.9748 46231TIP3 OH2 9591 5.001 10.066 2.304 -0.8850 -1.1053 0.4809 46231TIP3 H1 9592 4.938 10.075 2.375 -0.1099 -1.3383 1.2252 46231TIP3 H2 9593 4.948 10.061 2.225 -1.6892 3.5191 0.5043 46232TIP3 OH2 9594 11.698 0.072 1.250 -0.0953 -0.7827 0.4826 46232TIP3 H1 9595 11.612 0.102 1.280 -0.2835 -0.5937 -0.2246 46232TIP3 H2 9596 11.683 0.039 1.161 0.7303 0.1563 -0.0294 46233TIP3 OH2 9597 3.824 0.293 14.393 0.6685 0.4473 0.5160 46233TIP3 H1 9598 3.889 0.246 14.446 -0.6407 -0.2235 1.5912 46233TIP3 H2 9599 3.741 0.278 14.439 -0.2532 1.2534 -0.8365 46234TIP3 OH2 9600 10.854 6.268 12.420 -0.0191 0.2609 -0.2533 46234TIP3 H1 9601 10.832 6.280 12.328 -0.0866 0.3360 -0.2279 46234TIP3 H2 9602 10.878 6.356 12.451 0.4898 0.1528 -0.3254 46235TIP3 OH2 9603 7.771 5.368 11.496 0.6037 -0.1060 -0.4979 46235TIP3 H1 9604 7.766 5.456 11.535 1.2592 1.3039 -3.2962 46235TIP3 H2 9605 7.791 5.384 11.404 0.7604 -3.2443 -1.1244 46236TIP3 OH2 9606 10.028 3.556 13.326 0.2157 -0.3358 0.1326 46236TIP3 H1 9607 10.002 3.506 13.248 0.9695 -2.3603 1.0949 46236TIP3 H2 9608 9.957 3.542 13.388 -0.8428 2.0491 -0.4120 46237TIP3 OH2 9609 8.525 5.635 14.820 0.3695 -0.6761 0.3453 46237TIP3 H1 9610 8.535 5.725 14.790 -1.3861 -0.2845 0.8379 46237TIP3 H2 9611 8.541 5.582 14.742 2.0279 -0.0150 0.1768 46238TIP3 OH2 9612 4.957 10.466 11.781 0.0508 -0.3868 -0.0098 46238TIP3 H1 9613 4.881 10.512 11.816 1.4964 1.6110 0.6624 46238TIP3 H2 9614 4.969 10.502 11.693 0.6271 -0.1559 0.1577 46239TIP3 OH2 9615 4.866 7.477 13.902 0.3897 0.1199 -0.4365 46239TIP3 H1 9616 4.789 7.524 13.870 -0.6534 0.7770 2.6719 46239TIP3 H2 9617 4.940 7.516 13.855 -0.8206 2.1725 -0.7504 46240TIP3 OH2 9618 9.073 10.317 9.093 0.2396 0.6157 -0.6528 46240TIP3 H1 9619 9.011 10.254 9.129 -0.1149 0.6544 -1.1788 46240TIP3 H2 9620 9.159 10.277 9.108 -0.0006 -0.1850 -1.3244 46241TIP3 OH2 9621 9.384 9.302 2.088 0.3735 0.4749 0.8173 46241TIP3 H1 9622 9.411 9.262 2.170 0.7184 -1.0513 0.0004 46241TIP3 H2 9623 9.418 9.243 2.020 -0.9667 1.0172 -0.3833 46242TIP3 OH2 9624 8.803 8.203 5.113 -0.1084 -0.3421 0.5232 46242TIP3 H1 9625 8.720 8.165 5.083 0.2727 -2.3571 1.8600 46242TIP3 H2 9626 8.777 8.264 5.182 -0.5270 -0.4430 0.4623 46243TIP3 OH2 9627 10.843 3.197 12.472 -0.3027 -0.2695 -0.2055 46243TIP3 H1 9628 10.764 3.230 12.515 0.1968 1.4770 -0.5458 46243TIP3 H2 9629 10.847 3.244 12.389 0.7759 -0.7836 -0.4684 46244TIP3 OH2 9630 2.714 2.348 5.943 0.2194 -0.1613 0.4892 46244TIP3 H1 9631 2.695 2.266 5.988 0.0684 -0.3723 0.0470 46244TIP3 H2 9632 2.684 2.333 5.853 1.9887 -0.3289 -0.1052 46245TIP3 OH2 9633 8.737 9.869 5.154 0.0122 -0.0168 0.1749 46245TIP3 H1 9634 8.720 9.888 5.246 0.3381 -0.3667 0.3101 46245TIP3 H2 9635 8.826 9.832 5.153 0.1411 0.2924 -0.3189 46246TIP3 OH2 9636 4.681 10.120 4.825 -0.0932 0.4737 -0.0196 46246TIP3 H1 9637 4.747 10.172 4.779 -0.0645 -0.1100 -0.6585 46246TIP3 H2 9638 4.702 10.030 4.802 0.0918 0.1374 1.3813 46247TIP3 OH2 9639 2.761 11.569 9.787 0.3725 0.3763 0.4608 46247TIP3 H1 9640 2.758 11.549 9.881 0.3707 1.2165 0.6443 46247TIP3 H2 9641 2.675 11.542 9.754 0.6911 -0.7616 0.5174 46248TIP3 OH2 9642 4.350 3.757 11.272 -0.6934 -0.0048 -0.2341 46248TIP3 H1 9643 4.420 3.717 11.219 1.2504 0.3468 1.9102 46248TIP3 H2 9644 4.336 3.843 11.232 -1.2530 -0.7763 -1.7840 46249TIP3 OH2 9645 2.332 5.097 12.751 0.5967 0.4353 0.2717 46249TIP3 H1 9646 2.291 5.183 12.756 1.0015 0.5886 0.9830 46249TIP3 H2 9647 2.352 5.074 12.842 1.6383 0.1482 -0.0161 46250TIP3 OH2 9648 4.347 11.884 2.792 -0.1472 -0.2766 -0.3140 46250TIP3 H1 9649 4.305 11.962 2.756 0.1446 -0.5159 -1.2004 46250TIP3 H2 9650 4.439 11.892 2.767 0.0155 -0.5725 0.1765 46251TIP3 OH2 9651 11.693 0.393 9.768 -0.2518 -0.4686 -0.0085 46251TIP3 H1 9652 11.661 0.453 9.701 -0.8682 0.0806 0.7642 46251TIP3 H2 9653 11.670 0.306 9.735 1.2272 -0.3686 -1.4410 46252TIP3 OH2 9654 11.615 6.236 1.449 -0.0980 0.2662 -0.2109 46252TIP3 H1 9655 11.596 6.246 1.356 -0.2090 2.7001 0.0136 46252TIP3 H2 9656 11.691 6.177 1.452 -0.6662 -0.5950 -1.7524 46253TIP3 OH2 9657 6.073 5.530 13.876 0.2793 -0.0742 0.2544 46253TIP3 H1 9658 6.127 5.457 13.845 -1.0968 -1.0496 0.0544 46253TIP3 H2 9659 6.110 5.552 13.962 0.6945 -1.0294 0.3368 46254TIP3 OH2 9660 11.324 7.521 14.549 -0.1384 -0.3112 -0.2977 46254TIP3 H1 9661 11.265 7.516 14.624 2.5443 -1.1024 1.9126 46254TIP3 H2 9662 11.299 7.602 14.505 -0.7127 1.1540 2.4867 46255TIP3 OH2 9663 10.947 2.090 12.948 -0.2933 0.5362 0.2749 46255TIP3 H1 9664 10.865 2.059 12.986 0.8551 -1.8400 1.0613 46255TIP3 H2 9665 10.965 2.173 12.991 -1.4144 0.2201 1.3956 46256TIP3 OH2 9666 1.904 0.234 14.304 -0.3295 -0.5835 0.5300 46256TIP3 H1 9667 1.987 0.244 14.350 0.5580 -1.6388 -0.7532 46256TIP3 H2 9668 1.928 0.236 14.211 -1.9600 0.7251 0.0969 46257TIP3 OH2 9669 5.270 8.579 11.227 0.2416 -0.0752 0.2059 46257TIP3 H1 9670 5.301 8.489 11.213 1.5551 0.1948 1.1999 46257TIP3 H2 9671 5.336 8.634 11.184 -0.4972 0.4289 -0.3026 46258TIP3 OH2 9672 5.730 8.821 0.646 -0.0635 -0.0856 0.9241 46258TIP3 H1 9673 5.709 8.754 0.712 -2.1595 -0.2293 0.1908 46258TIP3 H2 9674 5.741 8.772 0.565 0.3775 0.2836 0.7587 46259TIP3 OH2 9675 7.751 2.749 10.920 0.1879 -0.0543 0.2351 46259TIP3 H1 9676 7.672 2.774 10.968 -1.2813 -0.5061 -1.7784 46259TIP3 H2 9677 7.753 2.653 10.925 0.5190 -0.0510 0.1681 46260TIP3 OH2 9678 4.699 4.023 4.158 0.1582 -0.4148 0.5196 46260TIP3 H1 9679 4.740 4.101 4.121 -0.0519 -0.3637 0.3870 46260TIP3 H2 9680 4.609 4.051 4.178 -0.4224 -1.0376 -1.0153 46261TIP3 OH2 9681 4.638 7.153 5.977 0.0931 -0.1354 0.1035 46261TIP3 H1 9682 4.669 7.240 5.952 -0.0921 -0.5221 -1.5881 46261TIP3 H2 9683 4.646 7.101 5.897 -2.7477 -0.8719 0.1904 46262TIP3 OH2 9684 4.320 2.223 3.281 -0.1523 -0.0423 -0.2258 46262TIP3 H1 9685 4.380 2.292 3.252 1.2414 -1.7428 -1.6145 46262TIP3 H2 9686 4.327 2.225 3.377 0.9639 0.8143 -0.2930 46263TIP3 OH2 9687 10.014 6.332 11.470 -0.3965 -0.3832 -0.1235 46263TIP3 H1 9688 9.977 6.382 11.397 2.1808 -0.8494 -1.8792 46263TIP3 H2 9689 10.104 6.313 11.444 0.5697 -0.8741 3.0770 46264TIP3 OH2 9690 10.806 2.281 13.633 -0.1869 -0.0593 -0.2164 46264TIP3 H1 9691 10.901 2.286 13.631 -0.1927 -0.0445 -0.4725 46264TIP3 H2 9692 10.779 2.350 13.692 -0.0418 -0.0065 -0.2124 46265TIP3 OH2 9693 6.073 0.223 10.617 0.4805 -0.0416 0.0148 46265TIP3 H1 9694 5.980 0.205 10.603 0.4789 0.0513 -0.0917 46265TIP3 H2 9695 6.114 0.137 10.621 0.4828 -0.0709 -0.5518 46266TIP3 OH2 9696 1.690 5.070 0.120 -0.0661 -0.1934 -0.7824 46266TIP3 H1 9697 1.782 5.098 0.120 0.1477 -0.8804 -0.4968 46266TIP3 H2 9698 1.654 5.109 0.040 0.0501 1.4057 -0.1042 46267TIP3 OH2 9699 7.906 4.385 15.225 -0.0591 -0.2700 -0.1468 46267TIP3 H1 9700 7.882 4.374 15.317 -0.6356 -1.3521 -0.4039 46267TIP3 H2 9701 7.992 4.344 15.217 -0.6358 -1.4807 -0.3649 46268TIP3 OH2 9702 5.894 10.272 11.386 0.1709 0.0916 -0.5537 46268TIP3 H1 9703 5.844 10.194 11.407 0.8684 -0.3748 -0.6037 46268TIP3 H2 9704 5.897 10.322 11.468 -0.0952 -0.0378 -0.4665 46269TIP3 OH2 9705 3.982 7.800 11.495 0.6096 -0.3130 -0.0190 46269TIP3 H1 9706 3.950 7.851 11.420 -0.5771 0.4300 0.9535 46269TIP3 H2 9707 4.075 7.790 11.478 0.6000 0.8850 -1.0025 46270TIP3 OH2 9708 4.191 1.798 3.624 0.2402 -0.0721 -0.2800 46270TIP3 H1 9709 4.279 1.760 3.622 0.7228 0.9479 0.7547 46270TIP3 H2 9710 4.204 1.890 3.603 -0.6679 -0.0179 -0.6796 46271TIP3 OH2 9711 7.920 4.819 0.061 0.0335 1.1252 0.0582 46271TIP3 H1 9712 7.860 4.880 0.016 -1.5358 -0.3383 0.0733 46271TIP3 H2 9713 7.876 4.735 0.056 1.4106 0.2847 1.4532 46272TIP3 OH2 9714 9.466 10.574 12.353 -0.1793 0.2247 -0.6998 46272TIP3 H1 9715 9.506 10.510 12.295 -1.4331 -1.2274 -0.0399 46272TIP3 H2 9716 9.382 10.535 12.378 -0.4227 1.5562 0.7457 46273TIP3 OH2 9717 6.836 11.934 2.749 0.2043 -0.1842 0.9357 46273TIP3 H1 9718 6.753 11.968 2.714 -0.2473 -0.2728 1.8975 46273TIP3 H2 9719 6.867 12.003 2.808 1.0855 0.0686 0.2165 46274TIP3 OH2 9720 11.928 1.983 11.805 0.0300 0.6912 -0.4957 46274TIP3 H1 9721 11.875 1.977 11.885 -1.7554 -0.3497 -1.6984 46274TIP3 H2 9722 12.004 1.929 11.823 -1.3328 -1.2203 -0.1922 46275TIP3 OH2 9723 0.572 8.988 2.276 0.6566 -0.7013 0.1968 46275TIP3 H1 9724 0.498 8.931 2.296 1.5242 -1.7100 0.6710 46275TIP3 H2 9725 0.551 9.027 2.192 -1.5270 0.9482 1.4033 46276TIP3 OH2 9726 7.697 2.591 15.192 0.0365 -0.0303 0.3532 46276TIP3 H1 9727 7.702 2.635 15.107 -0.6920 -0.4273 0.0973 46276TIP3 H2 9728 7.776 2.619 15.238 0.7046 -0.1971 -0.6479 46277TIP3 OH2 9729 6.362 1.641 14.836 0.4770 0.0327 0.0473 46277TIP3 H1 9730 6.398 1.560 14.874 2.4135 0.1626 -1.3473 46277TIP3 H2 9731 6.330 1.615 14.750 0.4093 0.6194 -0.1048 46278TIP3 OH2 9732 10.131 0.017 2.432 -0.0865 -0.4172 0.5259 46278TIP3 H1 9733 10.147 0.085 2.497 0.1975 0.1450 -0.1250 46278TIP3 H2 9734 10.217 12.123 2.394 -0.5569 0.9831 -1.3760 46279TIP3 OH2 9735 5.839 2.672 9.063 1.0857 0.0086 -0.5416 46279TIP3 H1 9736 5.775 2.679 8.992 1.3582 1.3974 -0.6730 46279TIP3 H2 9737 5.922 2.655 9.018 1.2311 0.7237 -0.5418 46280TIP3 OH2 9738 3.751 6.783 0.181 -0.4679 0.1392 -0.0092 46280TIP3 H1 9739 3.656 6.781 0.190 -0.4663 -0.0847 -0.0273 46280TIP3 H2 9740 3.768 6.743 0.095 -0.4381 1.5597 -0.6917 46281TIP3 OH2 9741 2.743 10.479 2.446 0.3207 0.2614 0.3694 46281TIP3 H1 9742 2.731 10.423 2.522 0.9228 0.9953 1.0170 46281TIP3 H2 9743 2.831 10.459 2.415 0.0775 -0.0346 -0.1406 46282TIP3 OH2 9744 2.698 9.216 12.506 -0.0009 -0.0503 -0.6412 46282TIP3 H1 9745 2.700 9.149 12.574 -1.7015 -0.1662 -0.6437 46282TIP3 H2 9746 2.674 9.169 12.426 0.8839 0.2493 -1.0949 46283TIP3 OH2 9747 5.977 2.198 0.735 0.2286 0.3638 -1.0752 46283TIP3 H1 9748 6.008 2.159 0.654 0.2074 -0.9820 -0.4577 46283TIP3 H2 9749 5.935 2.126 0.782 1.2867 0.8188 0.6468 46284TIP3 OH2 9750 9.117 2.601 12.293 0.5592 -0.2459 0.3987 46284TIP3 H1 9751 9.088 2.534 12.355 -1.3929 0.0204 -0.1553 46284TIP3 H2 9752 9.087 2.684 12.330 1.8255 0.2199 0.4418 46285TIP3 OH2 9753 1.288 11.183 5.261 0.1564 -0.0580 -0.3856 46285TIP3 H1 9754 1.305 11.090 5.271 -0.5351 -0.2735 -1.1834 46285TIP3 H2 9755 1.323 11.222 5.342 1.3029 -0.8793 -0.4565 46286TIP3 OH2 9756 9.491 1.644 9.522 0.1325 0.2416 -0.4295 46286TIP3 H1 9757 9.538 1.721 9.488 0.5696 0.8416 1.4497 46286TIP3 H2 9758 9.559 1.584 9.549 -0.1561 0.6330 1.2452 46287TIP3 OH2 9759 2.092 3.389 3.492 -0.0148 -0.0502 -0.2721 46287TIP3 H1 9760 2.014 3.416 3.541 -0.5048 -0.4689 -0.8118 46287TIP3 H2 9761 2.093 3.293 3.499 -1.2066 -0.3030 -2.7072 46288TIP3 OH2 9762 0.607 1.575 14.272 0.3169 -0.1366 0.7002 46288TIP3 H1 9763 0.519 1.575 14.310 -0.6769 -1.1030 -1.4664 46288TIP3 H2 9764 0.629 1.668 14.263 -0.5910 0.1123 0.9745 46289TIP3 OH2 9765 1.961 1.775 3.725 -0.5825 0.4553 0.7891 46289TIP3 H1 9766 1.956 1.699 3.782 -0.7206 -0.1922 -0.0736 46289TIP3 H2 9767 2.008 1.745 3.647 -0.5905 1.2597 0.4552 46290TIP3 OH2 9768 11.702 6.004 14.767 -0.7148 -0.1106 -0.2120 46290TIP3 H1 9769 11.699 6.047 14.852 -3.0415 0.2050 -0.4068 46290TIP3 H2 9770 11.681 6.073 14.704 -3.4917 -1.1806 -0.6067 46291TIP3 OH2 9771 9.565 0.335 13.341 0.1378 -0.1890 -0.2138 46291TIP3 H1 9772 9.544 0.395 13.269 0.0854 0.0089 -0.0335 46291TIP3 H2 9773 9.651 0.365 13.372 -0.0573 0.0221 0.1190 46292TIP3 OH2 9774 0.522 10.064 11.158 0.3731 -0.9513 0.3416 46292TIP3 H1 9775 0.533 10.002 11.086 -0.6407 -0.2342 -0.4540 46292TIP3 H2 9776 0.528 10.150 11.117 -1.9327 -0.5150 0.7932 46293TIP3 OH2 9777 2.807 1.058 3.854 -0.2405 0.0508 -0.2597 46293TIP3 H1 9778 2.868 1.018 3.792 -0.1632 -0.2245 -0.0052 46293TIP3 H2 9779 2.780 0.987 3.911 1.5909 0.7251 1.5947 46294TIP3 OH2 9780 5.136 11.637 11.981 0.3038 0.5657 -0.2881 46294TIP3 H1 9781 5.091 11.579 12.043 0.2122 -0.1570 -1.0189 46294TIP3 H2 9782 5.124 11.596 11.896 1.2494 1.0460 -0.6724 46295TIP3 OH2 9783 6.630 9.129 12.979 0.0303 0.3581 -0.0435 46295TIP3 H1 9784 6.614 9.125 12.885 -0.5634 -2.2099 0.0912 46295TIP3 H2 9785 6.554 9.176 13.014 -0.3694 0.2312 -0.7210 46296TIP3 OH2 9786 3.294 11.056 10.225 -1.0800 -0.4402 -0.5161 46296TIP3 H1 9787 3.337 11.071 10.141 -4.4523 2.9899 -1.8996 46296TIP3 H2 9788 3.226 10.991 10.206 -1.6956 0.1650 -0.4330 46297TIP3 OH2 9789 1.360 1.118 2.383 -0.0626 -0.0104 0.8156 46297TIP3 H1 9790 1.443 1.149 2.347 -0.6750 1.0260 0.2386 46297TIP3 H2 9791 1.385 1.051 2.447 1.0802 -2.0842 -1.6147 46298TIP3 OH2 9792 8.365 1.060 0.974 -0.2155 0.0851 0.5165 46298TIP3 H1 9793 8.347 1.145 0.933 1.5523 -0.4209 -1.5001 46298TIP3 H2 9794 8.458 1.064 0.997 0.3187 -1.8047 -1.0685 46299TIP3 OH2 9795 5.185 7.765 14.365 -0.0703 -0.1016 0.0233 46299TIP3 H1 9796 5.146 7.822 14.299 -0.8963 1.2849 1.6439 46299TIP3 H2 9797 5.134 7.684 14.360 -1.3846 0.6850 0.2515 46300TIP3 OH2 9798 7.623 8.278 2.623 -0.6297 0.2427 -0.4183 46300TIP3 H1 9799 7.611 8.196 2.575 1.7836 0.8157 -2.2460 46300TIP3 H2 9800 7.561 8.339 2.582 -2.4623 -0.5992 0.9782 46301TIP3 OH2 9801 9.553 7.637 10.626 0.2760 -0.2520 -0.0419 46301TIP3 H1 9802 9.642 7.649 10.660 0.6745 -1.4568 -0.6185 46301TIP3 H2 9803 9.555 7.552 10.582 -1.3755 -0.6537 0.5971 46302TIP3 OH2 9804 5.802 5.302 13.644 -0.0112 0.1602 0.2445 46302TIP3 H1 9805 5.758 5.338 13.568 0.3830 -0.8868 -0.5074 46302TIP3 H2 9806 5.794 5.369 13.712 -0.0209 1.2740 -0.8393 46303TIP3 OH2 9807 7.201 1.541 12.958 0.3242 -0.7481 -0.0709 46303TIP3 H1 9808 7.149 1.530 12.878 2.5133 -1.4762 -1.5093 46303TIP3 H2 9809 7.239 1.455 12.973 0.4398 -0.4539 1.4201 46304TIP3 OH2 9810 5.097 0.850 4.377 0.8641 -0.7589 -0.2496 46304TIP3 H1 9811 5.143 0.802 4.446 0.1798 -0.1382 0.6584 46304TIP3 H2 9812 5.168 0.888 4.324 1.4003 -1.4702 -0.0631 46305TIP3 OH2 9813 6.639 6.408 12.636 -0.7504 -0.1771 0.0084 46305TIP3 H1 9814 6.673 6.472 12.573 -0.6346 -1.3565 -1.1874 46305TIP3 H2 9815 6.548 6.393 12.607 -0.5846 -0.9883 -0.1082 46306TIP3 OH2 9816 6.328 1.398 8.762 -0.0349 -0.5466 -0.0509 46306TIP3 H1 9817 6.421 1.375 8.765 0.6686 1.9749 0.0917 46306TIP3 H2 9818 6.290 1.353 8.838 1.1254 -1.3847 0.0604 46307TIP3 OH2 9819 11.547 5.111 5.108 0.2981 0.5651 -0.2427 46307TIP3 H1 9820 11.568 5.201 5.085 2.6579 -0.3790 -2.2353 46307TIP3 H2 9821 11.496 5.079 5.033 -1.2695 0.4068 0.8284 46308TIP3 OH2 9822 1.066 9.148 1.550 -0.1523 -0.1201 -0.0350 46308TIP3 H1 9823 1.017 9.124 1.628 1.4878 0.3192 1.1770 46308TIP3 H2 9824 1.154 9.167 1.581 0.4592 0.4468 -1.9449 46309TIP3 OH2 9825 5.392 0.974 10.030 -0.0788 -0.1107 -0.1314 46309TIP3 H1 9826 5.436 0.977 9.945 -1.4825 -0.6668 -0.9292 46309TIP3 H2 9827 5.420 1.054 10.075 0.9579 0.0234 -0.9842 46310TIP3 OH2 9828 4.252 7.724 0.440 0.0016 -0.9787 -0.4358 46310TIP3 H1 9829 4.208 7.803 0.472 0.5463 -1.0704 0.6096 46310TIP3 H2 9830 4.291 7.749 0.357 -0.9453 -0.5374 -0.7605 46311TIP3 OH2 9831 2.094 8.637 5.479 0.0671 0.8041 -0.1943 46311TIP3 H1 9832 2.126 8.645 5.569 -2.6734 -0.6907 1.0191 46311TIP3 H2 9833 2.150 8.570 5.439 0.9348 1.0645 0.5540 46312TIP3 OH2 9834 7.369 9.425 13.427 0.3804 -0.0182 -0.1394 46312TIP3 H1 9835 7.383 9.514 13.396 1.5585 1.0164 2.9615 46312TIP3 H2 9836 7.453 9.399 13.465 -0.6853 -1.3719 1.4588 46313TIP3 OH2 9837 7.293 10.533 0.444 -0.6550 -0.2461 -0.0655 46313TIP3 H1 9838 7.342 10.515 0.364 -0.7926 0.4879 -0.3232 46313TIP3 H2 9839 7.208 10.564 0.415 -1.1957 -1.2833 0.3859 46314TIP3 OH2 9840 3.430 8.434 14.436 0.1467 -0.5308 0.0040 46314TIP3 H1 9841 3.520 8.414 14.409 0.9618 2.2643 0.3422 46314TIP3 H2 9842 3.395 8.484 14.362 -1.2730 -1.8326 -0.2410 46315TIP3 OH2 9843 1.333 6.158 2.963 0.3583 -0.2781 -0.0377 46315TIP3 H1 9844 1.281 6.227 3.005 0.6171 -0.5576 0.7771 46315TIP3 H2 9845 1.272 6.086 2.950 0.2398 -0.1332 -0.2803 46316TIP3 OH2 9846 10.303 11.816 5.343 0.3498 0.2027 -0.4289 46316TIP3 H1 9847 10.241 11.857 5.404 0.9012 1.4504 -0.6689 46316TIP3 H2 9848 10.321 11.884 5.278 4.2427 1.0186 1.2160 46317TIP3 OH2 9849 10.401 4.154 14.412 0.0140 0.5154 -0.2859 46317TIP3 H1 9850 10.393 4.093 14.485 -1.4450 2.7323 1.5419 46317TIP3 H2 9851 10.475 4.210 14.436 -0.3058 1.1017 -0.6493 46318TIP3 OH2 9852 9.049 1.866 14.590 -0.3728 -0.1246 0.0134 46318TIP3 H1 9853 8.955 1.861 14.604 -0.2116 -0.1193 1.2184 46318TIP3 H2 9854 9.084 1.789 14.635 0.1691 -0.3213 -0.7270 46319TIP3 OH2 9855 8.206 11.630 13.810 -0.1767 0.0159 -0.1592 46319TIP3 H1 9856 8.123 11.587 13.831 -0.6634 1.1658 0.3371 46319TIP3 H2 9857 8.218 11.616 13.716 -2.2481 2.0046 -0.8121 46320TIP3 OH2 9858 4.403 9.595 9.487 -0.6315 -0.1844 0.1774 46320TIP3 H1 9859 4.401 9.527 9.555 0.1911 -0.4298 -0.0304 46320TIP3 H2 9860 4.313 9.601 9.456 -0.7072 -1.2362 0.1551 46321TIP3 OH2 9861 11.577 2.390 2.229 0.1786 0.2419 -0.2938 46321TIP3 H1 9862 11.657 2.339 2.227 0.5625 0.8284 -0.0394 46321TIP3 H2 9863 11.585 2.451 2.156 0.2762 0.7629 0.1477 46322TIP3 OH2 9864 4.600 10.112 3.673 -0.0522 -0.1058 0.4768 46322TIP3 H1 9865 4.507 10.132 3.673 0.2036 1.3132 1.5643 46322TIP3 H2 9866 4.627 10.122 3.764 1.6114 2.1125 -0.1457 46323TIP3 OH2 9867 11.855 7.917 10.725 0.2771 -0.5902 -0.1852 46323TIP3 H1 9868 11.838 7.929 10.819 -2.1983 1.2891 -0.7866 46323TIP3 H2 9869 11.867 7.822 10.715 2.1338 -0.7075 2.2032 46324TIP3 OH2 9870 9.455 8.108 10.699 -0.4803 0.3824 -0.3186 46324TIP3 H1 9871 9.438 8.019 10.731 2.1448 -0.5950 -1.3571 46324TIP3 H2 9872 9.409 8.165 10.760 1.8950 -1.4709 3.6227 46325TIP3 OH2 9873 11.625 3.230 4.420 -0.1293 0.1914 0.2162 46325TIP3 H1 9874 11.561 3.233 4.490 -3.3560 -0.8107 -2.4285 46325TIP3 H2 9875 11.668 3.145 4.429 -0.5772 0.0356 0.9056 46326TIP3 OH2 9876 10.712 6.859 3.346 0.2349 0.2438 -0.2217 46326TIP3 H1 9877 10.625 6.877 3.383 -0.0281 0.8654 -1.0981 46326TIP3 H2 9878 10.772 6.909 3.402 0.0282 -0.1495 0.3585 46327TIP3 OH2 9879 8.767 1.996 0.196 -0.9262 0.6698 -0.0579 46327TIP3 H1 9880 8.756 2.085 0.230 -0.2919 0.6321 0.2614 46327TIP3 H2 9881 8.856 1.995 0.161 -0.6450 -0.0728 0.6468 46328TIP3 OH2 9882 4.604 0.027 4.426 -0.0365 0.0545 0.0018 46328TIP3 H1 9883 4.666 0.004 4.357 -0.3255 -0.7293 -0.0039 46328TIP3 H2 9884 4.578 12.067 4.464 -0.8215 0.3972 0.2409 46329TIP3 OH2 9885 8.738 10.348 9.885 0.4312 -0.2790 0.0094 46329TIP3 H1 9886 8.761 10.371 9.795 0.2394 -0.2952 -0.0453 46329TIP3 H2 9887 8.666 10.286 9.876 0.5264 -0.4132 0.1716 46330TIP3 OH2 9888 7.958 9.758 9.460 0.2459 -0.0813 -0.0734 46330TIP3 H1 9889 8.051 9.754 9.438 0.2793 -0.1671 0.0857 46330TIP3 H2 9890 7.929 9.844 9.428 0.6645 0.4736 0.9961 46331TIP3 OH2 9891 4.933 7.108 12.930 0.6069 0.1703 0.4129 46331TIP3 H1 9892 4.873 7.136 12.999 -0.1650 -0.8680 0.1958 46331TIP3 H2 9893 4.995 7.051 12.974 0.8754 0.5122 0.4759 46332TIP3 OH2 9894 8.892 8.833 12.925 -0.5520 -0.0298 -0.1280 46332TIP3 H1 9895 8.972 8.881 12.945 -1.0936 0.5217 0.7742 46332TIP3 H2 9896 8.836 8.897 12.881 -0.2800 -0.5877 -1.3336 46333TIP3 OH2 9897 11.265 2.645 1.601 0.8654 -0.1529 -0.0879 46333TIP3 H1 9898 11.246 2.728 1.558 1.1096 1.3362 2.4465 46333TIP3 H2 9899 11.301 2.670 1.686 -0.4825 -2.8339 1.4199 46334TIP3 OH2 9900 0.942 5.894 3.115 0.0609 0.0401 0.0622 46334TIP3 H1 9901 1.032 5.925 3.110 0.4703 -1.2554 -1.2705 46334TIP3 H2 9902 0.909 5.900 3.025 -1.4399 1.1627 0.6423 46335TIP3 OH2 9903 12.088 0.264 1.776 0.2180 0.1764 -0.4032 46335TIP3 H1 9904 12.069 0.357 1.789 1.5603 0.6349 -1.5018 46335TIP3 H2 9905 0.059 0.259 1.774 0.2956 -1.6803 2.5390 46336TIP3 OH2 9906 10.516 10.208 11.900 -0.0462 -0.2137 0.6580 46336TIP3 H1 9907 10.611 10.193 11.893 -0.0507 -0.9207 1.7765 46336TIP3 H2 9908 10.486 10.216 11.810 1.0793 0.0136 0.2853 46337TIP3 OH2 9909 9.923 5.681 10.218 0.1453 -0.2735 -0.8185 46337TIP3 H1 9910 9.931 5.587 10.200 -0.0013 -0.3452 -0.5217 46337TIP3 H2 9911 10.012 5.709 10.240 0.0952 -0.4555 -0.3823 46338TIP3 OH2 9912 6.619 0.635 2.045 0.3743 -0.1120 0.5394 46338TIP3 H1 9913 6.699 0.620 1.995 1.2890 -0.8960 2.1763 46338TIP3 H2 9914 6.617 0.730 2.058 0.7437 -0.0284 0.0399 46339TIP3 OH2 9915 2.606 9.448 1.622 0.2823 -0.0954 -0.1524 46339TIP3 H1 9916 2.682 9.432 1.566 -0.2556 -0.8855 -0.6768 46339TIP3 H2 9917 2.600 9.369 1.676 0.6228 0.5322 0.8339 46340TIP3 OH2 9918 4.870 10.713 5.442 0.0618 0.0217 -0.3197 46340TIP3 H1 9919 4.938 10.780 5.440 0.1916 -0.1181 -1.5087 46340TIP3 H2 9920 4.917 10.630 5.439 -0.0495 -0.2143 2.1475 46341TIP3 OH2 9921 10.289 8.796 12.183 0.0634 0.1419 -0.0856 46341TIP3 H1 9922 10.313 8.849 12.259 0.6108 -1.1287 0.6474 46341TIP3 H2 9923 10.259 8.713 12.220 3.3472 -1.7504 -1.2949 46342TIP3 OH2 9924 7.066 1.405 12.453 -0.0454 0.5467 -0.3518 46342TIP3 H1 9925 7.035 1.365 12.371 -1.1913 -1.2653 0.8986 46342TIP3 H2 9926 7.162 1.399 12.448 -0.1288 -0.2769 -1.2003 46343TIP3 OH2 9927 7.955 6.697 11.365 0.2671 0.4514 -0.5386 46343TIP3 H1 9928 8.048 6.717 11.360 0.5434 -1.1007 -2.4239 46343TIP3 H2 9929 7.944 6.617 11.314 -1.7461 -0.7683 1.6209 46344TIP3 OH2 9930 11.836 5.353 14.625 0.5234 0.0597 0.5422 46344TIP3 H1 9931 11.834 5.387 14.535 0.4705 2.9125 1.5092 46344TIP3 H2 9932 11.831 5.258 14.615 -2.5503 0.3281 -2.3646 46345TIP3 OH2 9933 9.016 2.888 12.673 0.4056 0.0198 0.4487 46345TIP3 H1 9934 9.070 2.914 12.748 -1.4666 -0.8700 2.1913 46345TIP3 H2 9935 8.926 2.903 12.701 -0.4801 -2.5599 -0.7132 46346TIP3 OH2 9936 8.323 3.906 13.454 -0.1952 0.1897 -0.0807 46346TIP3 H1 9937 8.302 3.968 13.523 -0.7595 -0.9242 0.7877 46346TIP3 H2 9938 8.389 3.848 13.492 0.6197 0.4791 -1.0089 46347TIP3 OH2 9939 10.872 7.056 11.832 -0.3976 0.2228 -0.2378 46347TIP3 H1 9940 10.793 7.081 11.785 -0.2595 1.1969 0.0265 46347TIP3 H2 9941 10.869 7.105 11.914 0.6085 0.4889 -0.3418 46348TIP3 OH2 9942 3.454 10.804 14.773 0.7819 -0.1153 0.7395 46348TIP3 H1 9943 3.437 10.752 14.851 0.1228 0.0514 0.7161 46348TIP3 H2 9944 3.459 10.740 14.702 1.5926 -0.2874 0.9432 46349TIP3 OH2 9945 2.103 2.366 5.651 -0.0980 0.3592 -0.1528 46349TIP3 H1 9946 2.034 2.323 5.601 -0.5670 -0.1067 0.8699 46349TIP3 H2 9947 2.183 2.320 5.627 -0.2128 0.5709 -0.9587 46350TIP3 OH2 9948 2.104 4.691 12.447 0.3852 -0.3173 0.4257 46350TIP3 H1 9949 2.143 4.773 12.477 1.6456 0.2191 -2.3427 46350TIP3 H2 9950 2.018 4.689 12.488 1.1893 1.2193 2.3705 46351TIP3 OH2 9951 7.613 5.415 14.544 0.0661 0.2058 -0.0285 46351TIP3 H1 9952 7.644 5.441 14.457 -1.0492 0.9765 -0.2256 46351TIP3 H2 9953 7.577 5.328 14.531 -1.7235 0.9968 -0.7964 46352TIP3 OH2 9954 6.331 6.085 12.381 0.5802 0.0222 -0.2379 46352TIP3 H1 9955 6.280 6.165 12.388 -0.0153 -0.4443 1.1018 46352TIP3 H2 9956 6.382 6.096 12.300 -0.3972 1.2011 -0.7293 46353TIP3 OH2 9957 8.465 9.834 9.814 0.4703 0.2615 -0.0938 46353TIP3 H1 9958 8.381 9.874 9.838 -1.3510 -2.2954 -1.7626 46353TIP3 H2 9959 8.460 9.822 9.719 2.3771 -0.7251 -0.1150 46354TIP3 OH2 9960 11.727 5.595 13.578 -0.7168 -0.2427 0.7724 46354TIP3 H1 9961 11.744 5.672 13.524 -0.5740 1.3408 2.9521 46354TIP3 H2 9962 11.737 5.521 13.518 2.5657 1.1820 -0.6922 46355TIP3 OH2 9963 8.021 10.921 0.585 0.3005 -0.0195 0.1675 46355TIP3 H1 9964 8.024 11.009 0.622 -0.4779 0.2218 -0.3413 46355TIP3 H2 9965 8.063 10.866 0.652 1.5154 0.8373 0.1478 46356TIP3 OH2 9966 8.260 5.593 2.749 0.0306 -0.4563 -0.6142 46356TIP3 H1 9967 8.253 5.500 2.768 -0.0821 -0.5797 -1.2233 46356TIP3 H2 9968 8.216 5.603 2.664 2.2362 -0.3086 -1.8142 46357TIP3 OH2 9969 1.358 3.472 0.722 -0.1787 0.1328 0.3519 46357TIP3 H1 9970 1.383 3.382 0.745 0.9657 0.2798 -0.2356 46357TIP3 H2 9971 1.359 3.473 0.626 -0.2548 0.7455 0.3542 46358TIP3 OH2 9972 8.823 5.811 13.637 0.1579 -0.2607 0.1209 46358TIP3 H1 9973 8.805 5.760 13.716 1.0315 -1.0708 -0.1830 46358TIP3 H2 9974 8.796 5.900 13.660 -0.8956 -0.7415 0.8502 46359TIP3 OH2 9975 9.019 1.945 1.663 -0.3104 -0.5447 0.0613 46359TIP3 H1 9976 9.031 1.911 1.574 -0.1394 -0.2453 -0.0308 46359TIP3 H2 9977 9.101 1.989 1.682 0.2795 -1.9590 0.9755 46360TIP3 OH2 9978 1.441 7.214 15.119 -0.1321 -0.0537 -0.4116 46360TIP3 H1 9979 1.447 7.131 15.073 -0.0318 -0.8076 0.9145 46360TIP3 H2 9980 1.514 7.266 15.085 0.0117 -0.6386 -1.0021 46361TIP3 OH2 9981 11.916 11.672 14.292 -0.4018 0.0504 0.0494 46361TIP3 H1 9982 12.005 11.645 14.269 -0.7792 0.1818 -1.7328 46361TIP3 H2 9983 11.880 11.598 14.340 0.6533 -0.0069 0.7884 46362TIP3 OH2 9984 2.823 7.984 15.109 0.1575 0.7274 0.8099 46362TIP3 H1 9985 2.865 8.050 15.054 -2.1347 0.9904 -0.7467 46362TIP3 H2 9986 2.848 8.008 15.198 1.7919 1.8937 0.0831 46363TIP3 OH2 9987 1.284 2.078 0.053 -0.0831 -0.0304 -0.2654 46363TIP3 H1 9988 1.334 2.139 15.460 -1.2195 -0.0476 -1.3876 46363TIP3 H2 9989 1.311 2.098 0.143 -0.2648 2.0032 -0.6140 46364TIP3 OH2 9990 0.363 8.356 0.261 -0.4624 -0.1969 0.3652 46364TIP3 H1 9991 0.360 8.345 0.166 -1.1637 0.4509 0.3007 46364TIP3 H2 9992 0.402 8.275 0.294 -0.4991 -0.5503 -0.4518 46365TIP3 OH2 9993 6.565 7.183 2.950 0.1152 0.1365 -0.2522 46365TIP3 H1 9994 6.546 7.275 2.929 -0.7018 -0.0062 -0.1672 46365TIP3 H2 9995 6.491 7.134 2.913 -0.4271 -0.2931 1.3239 46366TIP3 OH2 9996 4.287 9.257 1.564 0.3164 -0.1841 0.1367 46366TIP3 H1 9997 4.360 9.274 1.505 -0.9937 0.5290 -1.3816 46366TIP3 H2 9998 4.288 9.163 1.579 1.5173 -0.1817 0.1354 46367TIP3 OH2 9999 5.555 6.803 0.840 -0.3059 0.1194 -0.7706 46367TIP3 H110000 5.503 6.727 0.814 -0.0354 -1.0696 1.8427 46367TIP3 H210001 5.500 6.849 0.903 0.3087 1.0321 -0.8821 46368TIP3 OH210002 11.142 3.595 14.444 -0.3029 0.4032 -0.1530 46368TIP3 H110003 11.079 3.666 14.447 -0.9275 -0.1082 -0.8583 46368TIP3 H210004 11.155 3.570 14.535 -0.7279 0.8471 0.0299 46369TIP3 OH210005 1.810 2.258 14.782 -0.0463 -0.3195 0.4593 46369TIP3 H110006 1.751 2.205 14.836 -0.6943 -0.3489 -0.2493 46369TIP3 H210007 1.771 2.346 14.783 -1.1310 -0.7044 -1.3943 46370TIP3 OH210008 6.806 3.531 14.201 0.0871 0.3577 -0.2059 46370TIP3 H110009 6.787 3.625 14.193 0.5949 0.4260 -0.6873 46370TIP3 H210010 6.725 3.488 14.175 0.0176 0.6590 -0.4981 46371TIP3 OH210011 3.317 0.365 11.135 0.0316 0.0351 0.0808 46371TIP3 H110012 3.293 0.438 11.192 -3.0473 -0.5691 -0.2491 46371TIP3 H210013 3.301 0.287 11.189 -1.1644 -0.4792 -0.9650 46372TIP3 OH210014 4.207 3.641 10.634 -0.5586 -0.1236 -0.0482 46372TIP3 H110015 4.270 3.710 10.613 0.5643 -0.7793 1.0001 46372TIP3 H210016 4.134 3.657 10.575 0.6326 0.6069 -1.4092 46373TIP3 OH210017 0.836 7.805 15.014 -0.2078 0.1183 -0.3549 46373TIP3 H110018 0.866 7.843 14.931 -1.9602 1.1565 -0.5649 46373TIP3 H210019 0.780 7.873 15.053 1.9321 0.3817 2.5648 46374TIP3 OH210020 10.354 2.039 3.484 0.0766 -0.0935 0.0713 46374TIP3 H110021 10.317 2.102 3.422 -1.0230 -0.8693 -0.0868 46374TIP3 H210022 10.379 2.092 3.560 0.0715 0.6562 -0.4427 46375TIP3 OH210023 1.433 5.859 2.100 -0.6139 0.1811 0.3149 46375TIP3 H110024 1.412 5.770 2.128 -1.6208 0.8563 1.8831 46375TIP3 H210025 1.428 5.857 2.005 0.2318 -1.6232 0.2711 46376TIP3 OH210026 4.078 8.020 3.400 0.2594 -1.0555 -0.3905 46376TIP3 H110027 4.144 7.965 3.443 1.5731 -0.1980 -1.2287 46376TIP3 H210028 4.117 8.042 3.316 -0.9990 -0.2766 -0.7923 46377TIP3 OH210029 10.886 5.264 10.819 -0.0551 -0.1832 0.0447 46377TIP3 H110030 10.847 5.187 10.778 0.2613 -1.1117 1.4208 46377TIP3 H210031 10.886 5.244 10.913 1.7682 0.6706 0.2817 46378TIP3 OH210032 4.281 2.950 11.718 0.3626 -0.4463 -0.0487 46378TIP3 H110033 4.310 2.973 11.806 -0.9773 -0.2012 0.3607 46378TIP3 H210034 4.269 2.855 11.720 1.9594 -0.6925 -0.5062 46379TIP3 OH210035 3.894 5.888 12.809 -0.7392 -0.2676 -0.1098 46379TIP3 H110036 3.879 5.803 12.769 -0.1435 -0.7756 0.7190 46379TIP3 H210037 3.815 5.939 12.789 -1.0305 -0.9615 -0.7368 46380TIP3 OH210038 5.409 5.914 14.803 0.4730 0.4373 -0.4437 46380TIP3 H110039 5.347 5.982 14.776 -0.9851 -1.2390 -1.6141 46380TIP3 H210040 5.495 5.957 14.800 -0.4128 2.2823 -0.8580 46381TIP3 OH210041 10.565 4.989 12.265 0.5076 0.2321 -0.3061 46381TIP3 H110042 10.614 4.997 12.347 1.1860 0.9238 -0.7661 46381TIP3 H210043 10.496 4.926 12.284 0.9313 0.0504 0.6691 46382TIP3 OH210044 2.524 6.941 5.129 -0.4194 -0.4095 0.5000 46382TIP3 H110045 2.544 6.859 5.174 2.2578 0.1425 0.5083 46382TIP3 H210046 2.485 6.914 5.046 0.3077 -1.7270 0.5575 46383TIP3 OH210047 5.991 10.861 15.352 0.1988 -0.4291 -0.4751 46383TIP3 H110048 5.983 10.956 15.356 0.0521 -0.3082 -2.3578 46383TIP3 H210049 5.939 10.829 15.426 -1.3373 0.9182 -0.9046 46384TIP3 OH210050 2.713 0.258 1.586 -0.2685 -0.1033 0.0408 46384TIP3 H110051 2.692 0.198 1.657 -1.1885 0.2042 0.0478 46384TIP3 H210052 2.656 0.333 1.601 0.8391 0.7735 0.0212 46385TIP3 OH210053 7.275 9.140 12.861 -0.0150 -0.5703 -1.1826 46385TIP3 H110054 7.219 9.152 12.938 0.1920 0.7273 -1.2215 46385TIP3 H210055 7.323 9.059 12.879 -1.6708 -1.5740 -1.0186 46386TIP3 OH210056 5.935 3.034 14.393 0.3918 -0.4996 0.3425 46386TIP3 H110057 5.928 3.105 14.329 1.4805 0.4214 1.2129 46386TIP3 H210058 6.028 3.012 14.395 0.8377 1.1030 3.2396 46387TIP3 OH210059 3.949 0.979 15.419 0.9827 0.6610 -0.4386 46387TIP3 H110060 4.020 0.934 0.003 -1.2831 -1.9306 0.8282 46387TIP3 H210061 3.905 1.029 0.028 -0.1158 -0.0808 -0.5805 46388TIP3 OH210062 9.656 6.502 13.134 -0.0144 0.0450 0.0609 46388TIP3 H110063 9.729 6.560 13.111 -0.5757 0.0603 -1.9260 46388TIP3 H210064 9.629 6.530 13.221 1.9864 0.3897 0.6137 46389TIP3 OH210065 9.177 0.507 9.703 0.2690 -0.1742 -0.5328 46389TIP3 H110066 9.195 0.534 9.613 0.3025 -1.2239 -0.8568 46389TIP3 H210067 9.098 0.453 9.696 -0.8902 1.3282 0.3502 46390TIP3 OH210068 0.282 11.759 11.709 0.0196 0.3442 0.0407 46390TIP3 H110069 0.265 11.756 11.803 -0.9303 -0.7363 -0.1461 46390TIP3 H210070 0.359 11.703 11.696 0.0730 0.3925 0.1563 46391TIP3 OH210071 0.455 10.326 13.327 -0.0061 0.1170 0.2223 46391TIP3 H110072 0.405 10.279 13.260 1.0349 0.5659 -0.8939 46391TIP3 H210073 0.522 10.373 13.278 -0.3062 1.8584 1.4241 46392TIP3 OH210074 6.084 5.159 1.297 -0.0456 0.3698 -0.0737 46392TIP3 H110075 6.178 5.166 1.316 0.0609 -0.6937 -0.1527 46392TIP3 H210076 6.080 5.145 1.202 -0.2468 -0.1344 0.0076 46393TIP3 OH210077 7.303 11.871 4.691 0.2641 -0.3649 0.4418 46393TIP3 H110078 7.360 11.829 4.755 0.2800 1.6606 1.8565 46393TIP3 H210079 7.222 11.890 4.739 -0.6466 -0.8754 -0.8237 46394TIP3 OH210080 7.591 3.555 13.105 0.0079 0.0026 0.5830 46394TIP3 H110081 7.590 3.639 13.151 -0.6160 -0.6068 1.7588 46394TIP3 H210082 7.646 3.569 13.028 -0.4174 1.5883 0.5410 46395TIP3 OH210083 2.777 8.284 10.891 -0.2501 0.1634 0.4677 46395TIP3 H110084 2.730 8.263 10.811 -0.9215 1.4385 0.5194 46395TIP3 H210085 2.869 8.290 10.864 -0.2838 -0.8310 0.0880 46396TIP3 OH210086 7.538 6.252 14.223 0.0957 -0.3801 -0.5306 46396TIP3 H110087 7.502 6.246 14.134 -0.1237 -1.1809 -0.3927 46396TIP3 H210088 7.462 6.252 14.280 0.2149 0.5644 -0.3406 46397TIP3 OH210089 12.015 10.571 12.725 0.7203 0.6914 0.0652 46397TIP3 H110090 12.084 10.534 12.781 0.6385 0.3838 -0.0342 46397TIP3 H210091 11.937 10.573 12.781 0.7084 0.6521 0.0502 46398TIP3 OH210092 3.222 10.863 10.927 -0.0728 -0.5052 -0.3828 46398TIP3 H110093 3.176 10.947 10.916 0.2861 -0.2456 0.0707 46398TIP3 H210094 3.226 10.850 11.022 0.4922 -0.6939 -0.4287 46399TIP3 OH210095 7.726 9.290 1.801 0.1831 -0.7968 -0.8074 46399TIP3 H110096 7.693 9.219 1.747 -0.6559 0.0653 -1.4531 46399TIP3 H210097 7.750 9.358 1.739 -2.4188 0.9085 -0.0975 46400TIP3 OH210098 6.777 9.531 10.525 0.2088 0.2020 -0.5954 46400TIP3 H110099 6.818 9.513 10.440 1.2597 -1.5080 0.2207 46400TIP3 H210100 6.687 9.501 10.515 0.6180 -1.0001 -0.7958 46401TIP3 OH210101 9.278 6.570 12.409 0.2606 0.5423 0.0911 46401TIP3 H110102 9.309 6.500 12.466 -0.2750 -0.0479 -0.3295 46401TIP3 H210103 9.344 6.639 12.418 0.4575 0.2508 1.0053 46402TIP3 OH210104 1.506 0.447 13.647 0.1097 0.4577 -0.0731 46402TIP3 H110105 1.490 0.381 13.579 1.8433 0.0676 -0.1307 46402TIP3 H210106 1.508 0.530 13.599 -1.0737 0.4740 -0.1367 46403TIP3 OH210107 5.149 5.800 3.954 -0.0512 0.1923 -0.3932 46403TIP3 H110108 5.062 5.837 3.970 -0.0466 -0.2368 0.7438 46403TIP3 H210109 5.204 5.842 4.020 0.6504 0.5965 -1.2251 46404TIP3 OH210110 1.993 2.752 1.784 -0.2378 0.8580 0.2211 46404TIP3 H110111 2.009 2.659 1.799 0.5679 0.7698 -1.0556 46404TIP3 H210112 2.011 2.793 1.869 0.7488 0.0111 0.4469 46405TIP3 OH210113 2.543 2.830 12.046 0.2477 0.0810 -0.0865 46405TIP3 H110114 2.525 2.770 12.118 2.5051 -0.0181 0.4665 46405TIP3 H210115 2.585 2.906 12.087 1.9871 -0.1609 -1.2926 46406TIP3 OH210116 9.624 10.614 5.708 -0.2612 -0.3975 -0.6769 46406TIP3 H110117 9.716 10.620 5.734 -0.5549 0.5327 0.2365 46406TIP3 H210118 9.606 10.521 5.702 1.0657 -0.5935 -2.1165 46407TIP3 OH210119 4.386 10.483 10.609 0.5425 0.2820 -0.0914 46407TIP3 H110120 4.330 10.560 10.618 0.5810 0.1134 2.0394 46407TIP3 H210121 4.475 10.519 10.617 0.5754 0.0900 0.4446 46408TIP3 OH210122 11.118 9.723 13.281 -0.7378 -0.4735 -0.2361 46408TIP3 H110123 11.177 9.709 13.207 -1.8117 -0.0033 -1.2032 46408TIP3 H210124 11.106 9.818 13.283 -1.7133 -0.5948 -0.2493 46409TIP3 OH210125 5.855 7.806 6.137 -0.3488 0.0838 0.3010 46409TIP3 H110126 5.935 7.805 6.191 0.8059 -2.3739 -1.2755 46409TIP3 H210127 5.864 7.730 6.080 -3.7034 -0.0737 -0.2004 46410TIP3 OH210128 0.146 4.629 1.200 0.9399 -0.0689 0.0621 46410TIP3 H110129 0.051 4.640 1.205 1.0615 1.5244 -0.3418 46410TIP3 H210130 0.159 4.562 1.134 0.1052 -0.0223 -0.1660 46411TIP3 OH210131 10.696 10.870 2.353 -0.1750 0.2757 -1.2157 46411TIP3 H110132 10.659 10.873 2.265 -0.1516 1.2330 -1.2052 46411TIP3 H210133 10.652 10.797 2.396 -0.9206 0.4285 -1.7065 46412TIP3 OH210134 4.593 4.460 4.496 -0.0641 0.0256 0.6184 46412TIP3 H110135 4.606 4.393 4.564 1.7540 1.3390 1.6382 46412TIP3 H210136 4.650 4.432 4.424 1.1477 0.7279 1.2734 46413TIP3 OH210137 8.688 8.904 0.283 0.3009 -0.1739 0.2358 46413TIP3 H110138 8.623 8.837 0.259 1.8066 -1.3288 -0.8469 46413TIP3 H210139 8.717 8.940 0.200 0.7109 0.6492 0.7297 46414TIP3 OH210140 11.151 9.688 14.484 0.2198 0.2709 0.0391 46414TIP3 H110141 11.120 9.758 14.426 0.2706 0.6757 0.4918 46414TIP3 H210142 11.153 9.610 14.428 0.0890 0.6119 -0.4530 46415TIP3 OH210143 9.551 11.080 1.317 0.2980 0.7342 -0.4206 46415TIP3 H110144 9.523 10.996 1.281 1.3595 0.2606 -0.1696 46415TIP3 H210145 9.646 11.073 1.325 0.2660 1.4675 0.8535 46416TIP3 OH210146 0.675 2.669 1.747 0.4508 -0.0985 -0.2817 46416TIP3 H110147 0.647 2.754 1.715 2.1574 0.5380 -0.1830 46416TIP3 H210148 0.602 2.639 1.801 -0.2430 1.2235 -0.4372 46417TIP3 OH210149 11.270 8.727 10.128 -0.2661 -0.1049 0.0420 46417TIP3 H110150 11.232 8.812 10.108 0.9754 0.0441 -1.9391 46417TIP3 H210151 11.214 8.664 10.082 -1.4470 -0.4641 1.8640 46418TIP3 OH210152 7.546 7.779 10.937 0.4577 0.3632 0.0314 46418TIP3 H110153 7.613 7.794 11.003 -0.8945 1.2480 1.2567 46418TIP3 H210154 7.476 7.841 10.958 -1.1818 -1.1666 -0.6059 46419TIP3 OH210155 4.872 4.267 3.113 -0.0699 0.8043 0.6445 46419TIP3 H110156 4.813 4.193 3.127 0.6653 0.3146 1.2603 46419TIP3 H210157 4.931 4.265 3.189 -0.5108 2.4851 1.0711 46420TIP3 OH210158 3.188 1.621 12.856 0.5496 -0.5709 -0.2657 46420TIP3 H110159 3.224 1.548 12.907 -1.6371 -1.3003 0.3464 46420TIP3 H210160 3.174 1.690 12.921 -2.2797 -1.5149 0.2534 46421TIP3 OH210161 3.765 10.510 13.244 -0.0154 -0.3689 0.0325 46421TIP3 H110162 3.734 10.422 13.267 1.1803 -0.0165 3.6281 46421TIP3 H210163 3.693 10.568 13.268 -0.4101 -0.2614 -1.3629 46422TIP3 OH210164 3.293 9.752 14.854 0.1317 -0.4177 0.8174 46422TIP3 H110165 3.357 9.717 14.792 0.3513 1.8523 -0.3595 46422TIP3 H210166 3.209 9.745 14.809 -0.2453 -1.8458 1.6815 46423TIP3 OH210167 11.551 4.592 12.778 0.7791 0.2714 0.2127 46423TIP3 H110168 11.470 4.550 12.752 -0.3232 0.4436 3.0507 46423TIP3 H210169 11.620 4.536 12.742 -0.6108 -1.1592 -0.3131 46424TIP3 OH210170 2.649 2.834 13.918 0.4810 0.3203 0.2060 46424TIP3 H110171 2.597 2.904 13.879 -0.1368 -0.9768 -1.4316 46424TIP3 H210172 2.710 2.879 13.976 0.2183 2.2264 -0.9077 46425TIP3 OH210173 8.405 2.653 3.331 0.3297 -0.3975 -0.0538 46425TIP3 H110174 8.396 2.652 3.235 -1.0364 -1.8020 0.0368 46425TIP3 H210175 8.343 2.720 3.360 -0.4407 -1.0665 -0.1022 46426TIP3 OH210176 4.106 3.566 2.912 -0.1334 0.3976 -0.4537 46426TIP3 H110177 4.147 3.485 2.883 -2.0169 -1.1015 0.7876 46426TIP3 H210178 4.026 3.572 2.860 -2.8094 -1.5686 2.9928 46427TIP3 OH210179 6.933 5.104 13.301 0.2585 -0.0120 -0.7844 46427TIP3 H110180 7.023 5.134 13.289 0.5389 -0.9925 -1.1939 46427TIP3 H210181 6.928 5.078 13.393 0.4798 -0.2366 -0.8360 46428TIP3 OH210182 7.854 9.058 2.835 0.6932 0.2772 0.0934 46428TIP3 H110183 7.922 9.111 2.876 0.8039 0.2384 -0.0344 46428TIP3 H210184 7.864 8.971 2.874 -0.3263 0.6609 1.2518 46429TIP3 OH210185 0.415 4.408 3.114 -0.7639 0.4129 -0.4012 46429TIP3 H110186 0.451 4.354 3.185 -2.1937 -0.8749 -0.6085 46429TIP3 H210187 0.477 4.480 3.106 0.9567 -0.9131 0.2504 46430TIP3 OH210188 6.951 5.746 0.395 0.5038 -0.0948 0.0258 46430TIP3 H110189 6.917 5.682 0.333 -0.3755 2.3454 -2.2318 46430TIP3 H210190 7.001 5.807 0.341 -0.1072 2.0472 1.7250 46431TIP3 OH210191 4.141 10.469 9.949 -0.9819 0.3327 0.4047 46431TIP3 H110192 4.140 10.504 9.860 -0.8102 -1.1811 -0.2165 46431TIP3 H210193 4.088 10.390 9.944 0.3793 -0.6784 1.2443 46432TIP3 OH210194 0.732 4.344 0.201 0.6019 -0.4886 -0.1193 46432TIP3 H110195 0.770 4.292 0.272 -0.9245 0.7184 1.6876 46432TIP3 H210196 0.641 4.315 0.195 0.2036 0.7032 -0.2669 46433TIP3 OH210197 10.679 8.605 0.989 0.0711 -0.4409 0.3168 46433TIP3 H110198 10.760 8.652 0.971 -0.0467 -0.2142 0.3702 46433TIP3 H210199 10.681 8.589 1.084 -0.1960 0.0356 0.4045 46434TIP3 OH210200 7.816 2.198 9.729 -0.5903 0.1788 -0.2065 46434TIP3 H110201 7.863 2.250 9.664 -1.5436 0.1732 -0.9236 46434TIP3 H210202 7.859 2.112 9.727 0.3659 0.6315 0.2907 46435TIP3 OH210203 0.402 5.401 14.295 0.6454 -0.5833 -0.3632 46435TIP3 H110204 0.471 5.401 14.228 1.5509 0.8314 0.5191 46435TIP3 H210205 0.435 5.460 14.363 -0.9731 -0.7311 0.5917 46436TIP3 OH210206 8.861 8.983 2.838 0.1184 0.3305 -0.2592 46436TIP3 H110207 8.883 8.943 2.753 -0.3773 -1.1645 0.2973 46436TIP3 H210208 8.885 8.917 2.903 -2.1300 0.2837 0.6063 46437TIP3 OH210209 6.494 0.397 12.586 -0.1461 0.0519 0.0290 46437TIP3 H110210 6.526 0.341 12.516 -0.2746 0.2083 -0.1569 46437TIP3 H210211 6.406 0.365 12.605 -0.0389 -0.1152 0.2565 46438TIP3 OH210212 4.228 10.826 9.691 0.0297 0.2715 -0.2880 46438TIP3 H110213 4.141 10.865 9.680 0.3154 0.2573 -3.6181 46438TIP3 H210214 4.261 10.815 9.602 2.6887 -1.5188 0.7814 46439TIP3 OH210215 3.124 4.063 2.296 -0.1512 -0.2081 -0.4965 46439TIP3 H110216 3.039 4.068 2.252 0.9379 -0.3302 -2.7558 46439TIP3 H210217 3.171 3.993 2.250 2.9401 2.9716 -2.7564 46440TIP3 OH210218 3.955 3.442 0.623 0.7255 -0.4079 -0.0969 46440TIP3 H110219 3.865 3.458 0.650 0.9700 0.8553 0.0556 46440TIP3 H210220 3.996 3.399 0.698 0.8830 1.2978 0.8572 46441TIP3 OH210221 4.584 0.417 13.617 -0.0842 -0.3646 -0.3214 46441TIP3 H110222 4.662 0.472 13.617 0.6172 -1.3307 -0.3342 46441TIP3 H210223 4.539 0.438 13.536 1.4192 -1.4895 -1.5259 46442TIP3 OH210224 10.833 7.275 4.010 -0.1308 0.1971 0.7540 46442TIP3 H110225 10.915 7.310 4.047 -0.6651 1.0367 1.1708 46442TIP3 H210226 10.861 7.198 3.960 0.8189 -0.0359 1.5881 46443TIP3 OH210227 5.064 5.650 12.729 0.8035 -0.0137 0.1302 46443TIP3 H110228 5.090 5.576 12.675 1.6648 0.9465 -0.8171 46443TIP3 H210229 5.138 5.711 12.723 -0.5716 1.6618 -0.4902 46444TIP3 OH210230 9.028 4.530 12.418 -0.3515 -0.7427 0.0909 46444TIP3 H110231 9.092 4.529 12.489 -1.5415 1.3214 1.3142 46444TIP3 H210232 9.080 4.530 12.338 1.1159 -0.6231 1.0129 46445TIP3 OH210233 1.045 10.195 1.972 0.2803 -0.2420 0.1147 46445TIP3 H110234 1.115 10.135 1.997 0.9204 0.4136 -0.0586 46445TIP3 H210235 1.000 10.152 1.899 -1.2875 -1.9482 1.9660 46446TIP3 OH210236 1.911 0.469 1.247 0.3095 -0.4602 0.2247 46446TIP3 H110237 1.986 0.520 1.278 -0.8737 0.9559 0.8287 46446TIP3 H210238 1.917 0.475 1.151 0.7870 -0.1036 0.2701 46447TIP3 OH210239 3.853 10.238 11.160 -0.0507 0.4111 0.6456 46447TIP3 H110240 3.885 10.171 11.220 -1.1564 -1.4785 -0.7906 46447TIP3 H210241 3.933 10.279 11.126 0.7099 -1.0859 0.5371 46448TIP3 OH210242 9.413 11.536 2.400 -0.1369 -0.2579 -0.0892 46448TIP3 H110243 9.318 11.538 2.384 0.0557 0.6183 -1.2404 46448TIP3 H210244 9.448 11.486 2.327 0.3398 -0.1252 0.0467 46449TIP3 OH210245 11.399 9.281 13.068 0.2546 0.3017 0.0349 46449TIP3 H110246 11.434 9.203 13.112 1.0035 1.3066 1.3137 46449TIP3 H210247 11.305 9.267 13.065 0.2537 -0.1482 1.3554 46450TIP3 OH210248 2.323 0.430 3.010 0.0309 0.0518 0.4690 46450TIP3 H110249 2.367 0.370 2.949 -2.4688 0.4777 -1.9692 46450TIP3 H210250 2.274 0.373 3.068 -1.9010 -0.4186 -1.4910 46451TIP3 OH210251 11.702 10.547 10.402 -0.0991 0.7823 0.3961 46451TIP3 H110252 11.630 10.539 10.463 -0.8049 -0.9761 -0.5869 46451TIP3 H210253 11.695 10.636 10.368 0.2960 1.7864 2.7756 46452TIP3 OH210254 3.742 0.300 6.015 0.1493 -0.2685 -0.2939 46452TIP3 H110255 3.718 0.279 6.105 -0.5042 0.2374 -0.3500 46452TIP3 H210256 3.745 0.214 5.971 -1.6562 -0.3548 -0.3073 46453TIP3 OH210257 7.308 3.514 10.882 0.6715 0.0635 -0.0471 46453TIP3 H110258 7.223 3.478 10.858 0.9717 -0.9716 0.4139 46453TIP3 H210259 7.292 3.609 10.888 -0.6908 -0.1984 1.0320 46454TIP3 OH210260 4.825 6.924 13.680 -0.0011 -0.4473 -0.5841 46454TIP3 H110261 4.743 6.968 13.658 -1.4702 -2.4133 0.6084 46454TIP3 H210262 4.809 6.885 13.766 2.5129 -0.1911 0.0838 46455TIP3 OH210263 7.311 6.651 13.013 -0.5555 -0.1458 0.4174 46455TIP3 H110264 7.240 6.587 13.016 -1.5303 0.8386 -0.5371 46455TIP3 H210265 7.302 6.701 13.094 -1.6385 0.6332 -0.1513 46456TIP3 OH210266 6.607 2.839 14.825 0.0623 -0.4518 -0.1061 46456TIP3 H110267 6.571 2.867 14.741 0.5130 -0.3842 -0.2814 46456TIP3 H210268 6.532 2.832 14.883 -0.6168 -2.9264 -1.1711 46457TIP3 OH210269 2.335 0.670 3.170 -0.6246 0.8547 -0.1784 46457TIP3 H110270 2.300 0.744 3.119 0.1249 0.6013 -1.0964 46457TIP3 H210271 2.337 0.598 3.107 -1.4123 0.0284 0.7320 46458TIP3 OH210272 5.622 6.361 12.757 -0.3122 -0.3398 0.1181 46458TIP3 H110273 5.699 6.418 12.768 1.0329 -1.3436 -2.9013 46458TIP3 H210274 5.640 6.313 12.676 -4.4102 -0.2326 -1.0514 46459TIP3 OH210275 4.155 1.331 9.200 -0.1288 0.3510 0.1394 46459TIP3 H110276 4.167 1.298 9.289 1.1177 1.4448 0.4060 46459TIP3 H210277 4.069 1.373 9.202 -1.1300 -1.6137 0.1626 46460TIP3 OH210278 5.492 1.468 2.369 0.0530 0.3299 0.0503 46460TIP3 H110279 5.551 1.540 2.346 -1.9142 2.0348 0.1268 46460TIP3 H210280 5.461 1.489 2.457 -2.1089 0.5241 -0.7074 46461TIP3 OH210281 4.120 8.505 10.300 -0.3985 -0.0166 0.5562 46461TIP3 H110282 4.035 8.540 10.326 -0.2471 0.3377 0.5894 46461TIP3 H210283 4.117 8.412 10.323 -1.3475 -0.3693 -0.8351 46462TIP3 OH210284 3.995 10.497 2.150 -0.1453 0.4755 0.4943 46462TIP3 H110285 3.968 10.430 2.086 -0.1438 1.9781 -1.1588 46462TIP3 H210286 4.014 10.447 2.229 -2.1666 -1.2759 -0.0039 46463TIP3 OH210287 4.476 4.604 14.464 -0.2797 0.4064 -0.5521 46463TIP3 H110288 4.514 4.520 14.491 -0.5951 0.5581 0.3878 46463TIP3 H210289 4.533 4.670 14.505 -0.0509 0.6662 -1.2619 46464TIP3 OH210290 0.319 1.816 12.734 -0.0701 -0.0224 0.2764 46464TIP3 H110291 0.288 1.754 12.800 -2.5282 1.1590 0.3470 46464TIP3 H210292 0.267 1.895 12.749 -0.0997 0.5937 -2.5061 46465TIP3 OH210293 7.304 2.325 2.278 0.0878 -0.2794 -0.0915 46465TIP3 H110294 7.396 2.342 2.296 0.4724 -3.9016 2.3216 46465TIP3 H210295 7.266 2.303 2.363 -3.2216 1.5203 -0.9086 46466TIP3 OH210296 9.748 10.443 14.055 0.2083 -0.7530 -0.2967 46466TIP3 H110297 9.691 10.375 14.018 -1.0632 -0.7338 1.5153 46466TIP3 H210298 9.829 10.397 14.078 0.4926 -1.0310 -1.7250 46467TIP3 OH210299 3.622 7.744 12.829 0.0059 -0.0449 -0.6178 46467TIP3 H110300 3.598 7.738 12.736 1.5353 1.7607 -1.1674 46467TIP3 H210301 3.651 7.655 12.851 -2.7949 -1.2092 -1.0781 46468TIP3 OH210302 10.638 4.893 0.742 -0.3029 0.6052 0.3959 46468TIP3 H110303 10.628 4.845 0.824 -1.9804 1.1667 0.5556 46468TIP3 H210304 10.652 4.825 0.676 1.8582 0.1883 1.2057 46469TIP3 OH210305 9.306 8.418 14.610 -0.6136 0.2130 -0.2971 46469TIP3 H110306 9.282 8.481 14.679 0.5344 -0.6119 0.9223 46469TIP3 H210307 9.402 8.418 14.611 -0.5832 0.0629 -1.8166 46470TIP3 OH210308 8.652 0.735 13.451 -0.6163 0.5029 0.5928 46470TIP3 H110309 8.720 0.675 13.480 0.1093 0.9106 -0.2088 46470TIP3 H210310 8.606 0.760 13.532 -0.0002 0.0117 1.1083 46471TIP3 OH210311 3.971 0.980 14.225 0.4443 0.3558 -0.5414 46471TIP3 H110312 3.885 0.941 14.241 0.8325 -0.3761 -0.2164 46471TIP3 H210313 4.012 0.983 14.311 0.2720 1.8926 -0.4788 46472TIP3 OH210314 5.148 6.815 13.801 -0.1223 0.3123 -0.6195 46472TIP3 H110315 5.187 6.783 13.882 0.2175 1.5036 -0.2909 46472TIP3 H210316 5.056 6.789 13.806 -0.4228 1.5289 0.7809 46473TIP3 OH210317 8.404 0.771 2.951 0.2958 -0.2783 0.2897 46473TIP3 H110318 8.364 0.703 2.898 0.5876 1.2342 -2.0249 46473TIP3 H210319 8.359 0.851 2.925 -0.5229 0.4394 3.4020 46474TIP3 OH210320 2.025 4.804 14.527 0.4354 0.2210 -0.0576 46474TIP3 H110321 2.022 4.877 14.466 2.4140 0.8707 0.5639 46474TIP3 H210322 2.002 4.843 14.612 -1.0715 -0.4325 -0.1287 46475TIP3 OH210323 9.751 6.517 4.203 0.5220 -0.1445 -0.5214 46475TIP3 H110324 9.726 6.495 4.113 0.1443 1.2996 -0.8010 46475TIP3 H210325 9.716 6.605 4.217 -0.2443 -0.6946 1.3736 46476TIP3 OH210326 5.641 11.088 5.760 0.4449 0.0047 -0.6720 46476TIP3 H110327 5.733 11.106 5.774 0.5173 -0.1500 -0.9418 46476TIP3 H210328 5.636 10.993 5.749 -0.1823 -0.4987 2.7645 46477TIP3 OH210329 8.921 8.904 10.246 0.5826 0.2969 0.1070 46477TIP3 H110330 8.846 8.890 10.304 0.5550 -0.6304 -0.1274 46477TIP3 H210331 8.903 8.847 10.171 1.2681 0.4751 -0.1975 46478TIP3 OH210332 3.591 5.012 13.118 0.0933 -0.1251 0.1411 46478TIP3 H110333 3.623 4.922 13.120 -1.0754 -0.5707 0.1500 46478TIP3 H210334 3.669 5.067 13.120 0.8637 -1.1509 -1.0230 46479TIP3 OH210335 9.794 9.068 14.474 -0.0414 0.9243 0.3413 46479TIP3 H110336 9.794 9.012 14.551 1.7701 0.4395 0.0220 46479TIP3 H210337 9.880 9.054 14.433 -0.7740 1.4935 -1.5208 46480TIP3 OH210338 7.642 11.241 13.709 -0.2533 0.4175 -0.2152 46480TIP3 H110339 7.688 11.192 13.777 -2.8009 -1.7016 0.1274 46480TIP3 H210340 7.616 11.175 13.645 -2.0766 1.6128 -0.7732 46481TIP3 OH210341 7.963 1.975 13.451 0.3970 -0.9667 -0.4153 46481TIP3 H110342 7.960 2.010 13.362 -1.7924 0.3124 0.0809 46481TIP3 H210343 7.873 1.945 13.468 0.5737 -0.4881 1.6174 46482TIP3 OH210344 7.575 11.676 4.307 -0.2696 -0.2704 0.0225 46482TIP3 H110345 7.489 11.680 4.348 0.5009 1.6702 1.6128 46482TIP3 H210346 7.586 11.762 4.266 0.4175 -0.9411 -1.2868 46483TIP3 OH210347 4.223 9.335 5.156 -0.0125 0.4041 -0.3611 46483TIP3 H110348 4.225 9.327 5.061 0.4726 0.4033 -0.3526 46483TIP3 H210349 4.133 9.361 5.176 -0.6245 -1.3685 -0.6728 46484TIP3 OH210350 8.299 2.785 14.780 0.8605 0.0692 0.0099 46484TIP3 H110351 8.350 2.719 14.732 1.8827 -0.3016 1.5251 46484TIP3 H210352 8.323 2.771 14.872 -1.0119 0.7605 0.6470 46485TIP3 OH210353 7.260 11.974 10.325 0.6704 0.4660 0.4048 46485TIP3 H110354 7.207 11.987 10.404 2.2430 0.9786 1.4197 46485TIP3 H210355 7.196 11.957 10.256 -0.7335 -0.6553 1.9027 46486TIP3 OH210356 11.739 10.802 5.861 0.5377 -0.3371 0.0492 46486TIP3 H110357 11.808 10.742 5.833 0.2778 -0.5361 -0.1714 46486TIP3 H210358 11.760 10.823 5.952 0.0568 -1.5927 0.4778 46487TIP3 OH210359 11.738 9.107 5.828 0.2611 -0.4625 0.3551 46487TIP3 H110360 11.719 9.200 5.820 -0.4869 -0.6609 -0.2440 46487TIP3 H210361 11.830 9.104 5.854 -0.0583 0.4774 1.7103 46488TIP3 OH210362 3.309 9.518 4.823 0.0926 -0.1610 -0.2058 46488TIP3 H110363 3.233 9.498 4.769 -0.0061 0.5285 -0.3322 46488TIP3 H210364 3.272 9.557 4.902 0.2572 -0.8329 0.2091 46489TIP3 OH210365 3.385 8.497 1.432 0.1329 -0.1580 -0.0347 46489TIP3 H110366 3.477 8.473 1.428 0.1655 -0.4237 1.6732 46489TIP3 H210367 3.385 8.592 1.421 0.1987 -0.4819 -4.3238 46490TIP3 OH210368 8.280 8.103 9.970 -0.3915 -0.1065 -0.0330 46490TIP3 H110369 8.289 8.118 9.876 0.7218 3.1238 0.4435 46490TIP3 H210370 8.192 8.066 9.980 -0.3068 -1.0992 -2.3530 46491TIP3 OH210371 9.631 0.355 5.714 0.0495 -0.1174 0.4260 46491TIP3 H110372 9.723 0.333 5.726 0.0573 -0.8223 -0.7197 46491TIP3 H210373 9.629 0.409 5.635 -0.7441 -2.2332 -1.1093 46492TIP3 OH210374 10.954 10.141 13.061 -0.2092 -0.0674 0.3024 46492TIP3 H110375 10.900 10.190 13.122 1.5739 0.2763 1.6951 46492TIP3 H210376 11.044 10.155 13.092 0.5249 -2.4312 -0.5402 46493TIP3 OH210377 9.167 4.141 12.597 0.0231 -0.1013 -0.2213 46493TIP3 H110378 9.161 4.237 12.599 0.8888 -0.0410 0.9991 46493TIP3 H210379 9.163 4.118 12.504 -0.7804 1.0662 -0.4962 46494TIP3 OH210380 1.751 0.545 11.641 -0.0000 0.3862 -0.1977 46494TIP3 H110381 1.712 0.459 11.656 -1.1948 1.1108 1.0374 46494TIP3 H210382 1.758 0.552 11.546 -1.7814 -0.2756 -0.4102 46495TIP3 OH210383 1.373 7.593 4.974 -0.7285 0.4920 0.0887 46495TIP3 H110384 1.396 7.634 5.057 -3.5973 2.2615 0.1439 46495TIP3 H210385 1.432 7.633 4.910 -0.6144 1.5260 0.8217 46496TIP3 OH210386 11.888 1.366 14.283 -0.3599 -0.3441 -0.1650 46496TIP3 H110387 11.886 1.276 14.251 -0.6936 -0.7287 0.9244 46496TIP3 H210388 11.867 1.360 14.376 2.4846 0.5687 0.6267 46497TIP3 OH210389 3.246 8.684 0.356 -0.1277 0.4730 0.1690 46497TIP3 H110390 3.325 8.725 0.320 1.6977 -1.2645 1.9127 46497TIP3 H210391 3.256 8.591 0.335 0.5824 -0.4949 4.0272 46498TIP3 OH210392 4.622 8.193 11.768 -0.6129 -0.2970 0.1320 46498TIP3 H110393 4.701 8.186 11.822 -0.6221 0.4812 0.2645 46498TIP3 H210394 4.604 8.104 11.740 1.3614 -0.2918 -1.3876 46499TIP3 OH210395 9.670 3.716 11.972 0.3294 0.3159 0.7418 46499TIP3 H110396 9.727 3.747 12.042 -0.9850 1.0882 1.5048 46499TIP3 H210397 9.582 3.745 11.997 -0.3155 -0.2322 -0.7413 46500TIP3 OH210398 9.218 4.836 14.310 -0.1837 -0.4508 0.6091 46500TIP3 H110399 9.218 4.844 14.215 -1.3077 1.5372 0.7290 46500TIP3 H210400 9.162 4.761 14.327 -0.5965 -0.3620 -0.2786 46501TIP3 OH210401 8.594 0.809 12.327 -0.2900 -0.7806 0.4372 46501TIP3 H110402 8.664 0.809 12.261 -1.0993 -1.5955 -0.4583 46501TIP3 H210403 8.625 0.751 12.396 -0.4079 -1.8034 -0.3439 46502TIP3 OH210404 5.936 9.761 3.258 0.1776 0.3756 -0.4074 46502TIP3 H110405 5.864 9.802 3.209 -1.2207 -4.1072 -2.6397 46502TIP3 H210406 5.960 9.685 3.205 2.5010 -1.7225 3.2793 46503TIP3 OH210407 7.746 0.019 11.426 -0.4246 -0.4318 0.2289 46503TIP3 H110408 7.688 0.072 11.372 -1.5491 -0.5738 1.2457 46503TIP3 H210409 7.691 12.069 11.454 0.5152 -1.0431 0.4992 46504TIP3 OH210410 6.637 3.230 10.815 0.1149 -0.0288 -0.0084 46504TIP3 H110411 6.560 3.271 10.855 0.9681 1.3193 0.3170 46504TIP3 H210412 6.601 3.175 10.745 -1.2486 -0.6872 1.1435 46505TIP3 OH210413 2.408 7.665 13.718 -0.4488 -0.2294 -0.2454 46505TIP3 H110414 2.362 7.715 13.786 -0.1111 -0.2085 -0.0261 46505TIP3 H210415 2.341 7.641 13.655 -0.3987 1.7717 -1.1464 46506TIP3 OH210416 9.503 3.540 1.769 0.3263 -0.1150 -0.3426 46506TIP3 H110417 9.452 3.484 1.709 -0.8149 1.8149 -1.2735 46506TIP3 H210418 9.439 3.602 1.803 1.4019 0.1605 1.2526 46507TIP3 OH210419 2.972 6.582 12.813 -0.4234 -0.3364 -0.3965 46507TIP3 H110420 2.883 6.550 12.825 -0.8518 0.9697 0.1815 46507TIP3 H210421 3.001 6.545 12.730 -0.8949 -2.0704 0.1844 46508TIP3 OH210422 9.515 7.601 13.452 -0.3203 0.2297 -0.4877 46508TIP3 H110423 9.596 7.606 13.400 0.6580 -0.4305 0.9028 46508TIP3 H210424 9.491 7.508 13.449 -1.0139 0.4167 -0.8581 46509TIP3 OH210425 11.630 8.808 12.623 0.0105 0.4549 -0.3695 46509TIP3 H110426 11.713 8.767 12.647 0.5541 1.0592 -1.1518 46509TIP3 H210427 11.568 8.735 12.616 0.6552 -0.0891 -0.4894 46510TIP3 OH210428 6.318 7.063 2.874 -0.6558 -0.2284 -0.0670 46510TIP3 H110429 6.342 6.976 2.842 -0.6110 0.7116 -2.8738 46510TIP3 H210430 6.261 7.099 2.805 -1.4637 1.6141 1.4705 46511TIP3 OH210431 0.591 10.381 9.300 0.1598 0.2529 -0.1721 46511TIP3 H110432 0.678 10.407 9.331 -0.2532 0.1698 1.1450 46511TIP3 H210433 0.601 10.290 9.275 0.3414 0.0732 0.5172 46512TIP3 OH210434 0.718 10.463 12.724 0.1119 0.4133 0.0740 46512TIP3 H110435 0.801 10.476 12.680 1.2997 -0.5043 1.9254 46512TIP3 H210436 0.654 10.457 12.653 2.0670 -2.2373 -1.6316 46513TIP3 OH210437 1.174 10.141 3.008 -0.2737 0.1006 0.2387 46513TIP3 H110438 1.187 10.070 3.071 -0.4236 -0.6412 -0.5500 46513TIP3 H210439 1.082 10.134 2.982 -0.0702 0.0421 -0.4829 46514TIP3 OH210440 0.584 0.681 12.711 -0.4994 -0.0799 -0.8280 46514TIP3 H110441 0.520 0.690 12.782 -0.5899 2.6033 -1.1459 46514TIP3 H210442 0.648 0.750 12.727 1.2909 -1.4613 -1.6213 46515TIP3 OH210443 9.471 10.210 4.865 1.6133 -0.0565 -0.2775 46515TIP3 H110444 9.499 10.201 4.774 -1.6739 -1.5383 -1.2879 46515TIP3 H210445 9.462 10.304 4.878 -0.5231 0.1261 -2.4828 46516TIP3 OH210446 9.377 7.803 10.999 0.1182 -0.4123 -0.5145 46516TIP3 H110447 9.327 7.879 10.971 -0.1549 -0.2622 0.3646 46516TIP3 H210448 9.394 7.817 11.092 0.6977 -1.0739 -0.5064 46517TIP3 OH210449 3.164 8.105 1.409 -0.4803 0.2506 0.0686 46517TIP3 H110450 3.162 8.098 1.314 -2.3044 0.6313 0.0530 46517TIP3 H210451 3.171 8.199 1.426 -1.6847 0.3187 0.2862 46518TIP3 OH210452 4.491 10.515 12.143 0.5118 -0.1402 -0.1820 46518TIP3 H110453 4.485 10.433 12.093 0.9140 0.8609 -1.9735 46518TIP3 H210454 4.419 10.510 12.206 0.2392 -1.6594 -0.5695 46519TIP3 OH210455 4.432 9.024 1.368 0.2143 -0.8475 0.1030 46519TIP3 H110456 4.456 9.091 1.303 1.4874 -1.2285 0.1446 46519TIP3 H210457 4.413 8.946 1.316 1.9129 -1.3548 0.1645 46520TIP3 OH210458 10.774 3.710 2.743 -0.3945 0.2484 0.1049 46520TIP3 H110459 10.680 3.722 2.736 -0.4521 1.6211 2.3178 46520TIP3 H210460 10.812 3.789 2.703 -0.1150 -0.5151 -1.2156 46521TIP3 OH210461 1.777 6.107 13.274 -0.4439 -0.3782 -0.2881 46521TIP3 H110462 1.851 6.115 13.334 0.4583 -0.2834 -1.3858 46521TIP3 H210463 1.785 6.020 13.236 0.2430 0.3260 -1.8378 46522TIP3 OH210464 5.729 3.490 2.202 0.5262 0.8271 -0.6050 46522TIP3 H110465 5.658 3.535 2.156 1.9809 3.8595 -0.1241 46522TIP3 H210466 5.809 3.522 2.159 1.6968 -0.9521 0.1537 46523TIP3 OH210467 9.131 9.561 13.094 0.0336 -0.1376 -0.3420 46523TIP3 H110468 9.105 9.623 13.026 0.7775 0.7697 0.1874 46523TIP3 H210469 9.172 9.489 13.045 -0.1711 0.1214 -0.9064 46524TIP3 OH210470 10.384 9.777 3.045 -0.4921 -0.2302 -0.0185 46524TIP3 H110471 10.384 9.810 3.135 -0.7038 1.5411 -0.6276 46524TIP3 H210472 10.366 9.683 3.054 -1.7617 0.1263 1.7084 46525TIP3 OH210473 10.367 10.906 4.844 0.1704 0.1417 -0.4464 46525TIP3 H110474 10.291 10.887 4.789 0.9262 -2.1597 -0.7805 46525TIP3 H210475 10.404 10.986 4.805 -2.2777 1.6030 0.0295 46526TIP3 OH210476 2.511 10.996 11.020 0.2879 0.2487 0.3706 46526TIP3 H110477 2.516 10.922 11.080 0.4188 0.8026 1.0689 46526TIP3 H210478 2.600 11.033 11.020 1.2249 -1.6537 -2.7299 46527TIP3 OH210479 6.845 11.301 14.713 -0.0748 1.3591 0.0860 46527TIP3 H110480 6.907 11.239 14.674 -1.0396 -0.8970 1.9414 46527TIP3 H210481 6.887 11.329 14.794 -0.8386 0.9738 0.6227 46528TIP3 OH210482 8.147 3.932 5.364 -0.0617 0.1284 -0.0156 46528TIP3 H110483 8.125 3.840 5.375 -0.9850 0.3383 0.0458 46528TIP3 H210484 8.242 3.935 5.360 0.0301 -0.6996 1.1654 46529TIP3 OH210485 6.059 4.708 5.078 -0.1483 -1.1189 -0.5505 46529TIP3 H110486 6.139 4.733 5.032 -0.8417 0.0193 -1.2068 46529TIP3 H210487 6.072 4.738 5.168 -0.0927 -0.2915 -0.8217 46530TIP3 OH210488 7.988 0.551 9.923 -0.0926 -0.5746 -0.3308 46530TIP3 H110489 8.056 0.589 9.978 -0.6908 0.0505 -0.0036 46530TIP3 H210490 8.023 0.467 9.895 0.1053 -1.0514 1.2554 46531TIP3 OH210491 2.566 11.248 11.259 -0.4887 0.2274 -0.1151 46531TIP3 H110492 2.510 11.247 11.337 -1.1973 -0.3283 -0.6107 46531TIP3 H210493 2.611 11.163 11.260 1.3875 1.1936 0.9889 46532TIP3 OH210494 6.747 3.054 4.262 0.3995 -0.6638 0.3327 46532TIP3 H110495 6.792 3.004 4.330 -0.1996 0.6870 1.7828 46532TIP3 H210496 6.788 3.026 4.181 1.1950 -2.2753 1.2377 46533TIP3 OH210497 3.588 7.116 12.340 0.6977 -0.3064 -0.1407 46533TIP3 H110498 3.575 7.210 12.326 -1.3963 0.0551 2.9886 46533TIP3 H210499 3.681 7.107 12.361 0.7605 1.2382 0.3549 46534TIP3 OH210500 10.590 7.461 4.303 -0.0771 0.0661 -0.1845 46534TIP3 H110501 10.538 7.520 4.248 0.9333 0.7841 -0.3892 46534TIP3 H210502 10.659 7.516 4.339 1.2874 -1.1221 -0.9039 46535TIP3 OH210503 7.857 0.660 0.528 0.1780 0.0273 0.5869 46535TIP3 H110504 7.940 0.665 0.575 1.1983 1.3740 -1.2284 46535TIP3 H210505 7.834 0.751 0.511 -0.9476 -0.3826 -0.1784 46536TIP3 OH210506 4.298 9.520 1.677 -0.3754 -0.1915 0.6589 46536TIP3 H110507 4.306 9.433 1.639 -1.1152 -0.0694 0.1998 46536TIP3 H210508 4.241 9.567 1.617 -0.5164 0.4101 1.2490 46537TIP3 OH210509 10.872 11.424 2.111 0.7695 0.4920 0.1963 46537TIP3 H110510 10.829 11.433 2.195 -1.0908 -1.0818 -0.5281 46537TIP3 H210511 10.909 11.336 2.111 0.7383 0.4629 -0.6334 46538TIP3 OH210512 9.368 7.512 2.155 -0.0433 -0.3060 -0.2484 46538TIP3 H110513 9.398 7.553 2.237 -1.9502 1.1719 -0.2119 46538TIP3 H210514 9.272 7.520 2.158 -0.2920 -2.1942 -1.6467 46539TIP3 OH210515 9.546 4.935 12.061 -0.1370 0.0189 0.4873 46539TIP3 H110516 9.600 4.927 12.140 0.8281 -0.7530 -0.2251 46539TIP3 H210517 9.562 4.855 12.013 0.5528 1.1538 -1.2660 46540TIP3 OH210518 2.127 10.775 11.786 -0.0451 -0.5674 0.0455 46540TIP3 H110519 2.173 10.694 11.764 -0.5290 -1.0736 0.8295 46540TIP3 H210520 2.064 10.788 11.715 2.2185 0.9240 -1.8319 46541TIP3 OH210521 0.588 11.822 14.504 0.8541 -0.0246 0.0150 46541TIP3 H110522 0.614 11.752 14.563 -1.3947 -0.8981 0.0431 46541TIP3 H210523 0.642 11.897 14.531 0.7075 -0.7043 2.4372 46542TIP3 OH210524 0.523 11.818 2.011 -0.0840 0.2067 -0.7233 46542TIP3 H110525 0.492 11.737 1.970 0.6399 0.7590 -2.4446 46542TIP3 H210526 0.619 11.811 2.007 0.0181 0.1345 1.2308 46543TIP3 OH210527 0.690 9.220 11.305 -0.0879 0.1966 -0.2643 46543TIP3 H110528 0.684 9.152 11.238 1.5416 0.2142 -0.4614 46543TIP3 H210529 0.747 9.182 11.372 -0.7880 0.6135 0.5844 46544TIP3 OH210530 2.163 2.498 12.243 -0.0444 -0.7656 0.1286 46544TIP3 H110531 2.072 2.480 12.221 -1.0530 2.1563 1.4899 46544TIP3 H210532 2.193 2.557 12.174 0.5525 -1.0200 0.1676 46545TIP3 OH210533 9.341 8.651 1.503 -0.2111 -0.2458 -0.0819 46545TIP3 H110534 9.316 8.707 1.577 -0.4411 0.5063 -0.7112 46545TIP3 H210535 9.290 8.685 1.430 1.7330 0.5540 -1.1372 46546TIP3 OH210536 6.580 7.110 12.490 0.0007 0.5141 -0.0790 46546TIP3 H110537 6.572 7.020 12.521 0.6886 0.3578 -0.3455 46546TIP3 H210538 6.646 7.150 12.547 1.6586 0.0789 -1.6032 46547TIP3 OH210539 1.269 2.222 3.551 -0.0045 0.4338 0.1344 46547TIP3 H110540 1.334 2.292 3.559 1.3852 -0.8386 0.3533 46547TIP3 H210541 1.242 2.205 3.641 0.9358 -0.4391 0.2734 46548TIP3 OH210542 10.582 11.710 11.577 -0.6800 1.0572 0.4636 46548TIP3 H110543 10.500 11.672 11.546 0.3064 0.5983 -1.7925 46548TIP3 H210544 10.596 11.787 11.522 0.7625 0.6955 0.2769 46549TIP3 OH210545 0.734 8.224 1.639 -0.4086 0.1459 0.8862 46549TIP3 H110546 0.646 8.211 1.606 -0.6267 2.2821 0.4412 46549TIP3 H210547 0.790 8.174 1.579 -1.2953 -1.1904 1.1519 46550TIP3 OH210548 11.239 7.997 3.371 0.0694 0.6420 0.7521 46550TIP3 H110549 11.260 7.964 3.458 2.8853 -1.2882 -0.5262 46550TIP3 H210550 11.301 8.069 3.357 -0.3252 0.9041 0.3260 46551TIP3 OH210551 4.339 7.459 5.845 -0.1415 -0.3387 0.1522 46551TIP3 H110552 4.434 7.447 5.850 -0.0764 0.0089 -0.2070 46551TIP3 H210553 4.303 7.377 5.879 0.2726 0.0642 1.6501 46552TIP3 OH210554 10.543 8.884 13.221 -0.6532 0.0651 0.6849 46552TIP3 H110555 10.580 8.828 13.152 -0.5675 1.8137 -0.7697 46552TIP3 H210556 10.539 8.828 13.298 3.3144 -0.7855 0.4667 46553TIP3 OH210557 2.155 0.490 5.760 -0.2352 -0.0540 -0.2025 46553TIP3 H110558 2.184 0.423 5.823 0.9730 0.3989 -0.2443 46553TIP3 H210559 2.068 0.461 5.733 -1.1299 0.1081 2.2194 46554TIP3 OH210560 0.953 5.215 2.305 0.5285 -0.2717 0.1181 46554TIP3 H110561 0.932 5.128 2.272 0.5133 -0.5188 0.7595 46554TIP3 H210562 0.923 5.275 2.236 2.3953 -0.8378 -1.2597 46555TIP3 OH210563 4.360 5.421 1.223 -0.0271 -0.4669 -0.2938 46555TIP3 H110564 4.420 5.348 1.238 0.2511 0.0280 1.2016 46555TIP3 H210565 4.355 5.429 1.128 -0.2064 -2.5345 -0.4962 46556TIP3 OH210566 6.220 10.225 0.239 -0.6660 0.5514 -0.6439 46556TIP3 H110567 6.267 10.232 0.323 -0.7272 -0.0512 -0.5588 46556TIP3 H210568 6.220 10.132 0.219 1.8831 0.8690 -2.7727 46557TIP3 OH210569 8.946 5.183 12.891 0.4051 -0.4853 -0.2567 46557TIP3 H110570 8.994 5.133 12.957 -0.4376 -0.4585 0.3934 46557TIP3 H210571 8.894 5.246 12.941 -1.8900 -1.8676 -0.7532 46558TIP3 OH210572 4.886 0.389 4.494 0.0011 0.3018 -0.0528 46558TIP3 H110573 4.823 0.393 4.423 -1.9519 1.3512 1.6144 46558TIP3 H210574 4.966 0.354 4.455 -1.4838 -0.6999 -2.3493 46559TIP3 OH210575 11.431 1.524 4.277 0.5589 0.0541 -0.4759 46559TIP3 H110576 11.435 1.474 4.196 1.4881 -0.7338 0.0357 46559TIP3 H210577 11.399 1.610 4.251 -3.0108 -1.2843 -1.1453 46560TIP3 OH210578 2.950 0.479 12.290 -0.0263 0.2788 1.3791 46560TIP3 H110579 3.025 0.428 12.262 0.6403 1.3411 1.1584 46560TIP3 H210580 2.903 0.422 12.351 0.6174 -0.6224 1.0519 46561TIP3 OH210581 4.578 6.499 0.194 -0.2896 0.1182 0.2138 46561TIP3 H110582 4.636 6.480 0.121 -0.4069 0.1372 0.1152 46561TIP3 H210583 4.581 6.595 0.202 -0.3340 0.1219 0.1860 46562TIP3 OH210584 5.014 6.506 4.251 -0.2674 0.5434 0.2882 46562TIP3 H110585 5.005 6.443 4.180 -0.0929 -1.8609 2.2513 46562TIP3 H210586 5.108 6.522 4.258 0.0093 -1.2110 1.4680 46563TIP3 OH210587 10.256 0.670 14.874 0.1600 -0.2120 -0.3370 46563TIP3 H110588 10.162 0.655 14.869 0.4429 -2.0075 -0.8808 46563TIP3 H210589 10.273 0.687 14.967 -0.5755 -0.8044 -0.0906 46564TIP3 OH210590 1.024 0.018 11.416 -0.2868 0.1092 -0.0364 46564TIP3 H110591 0.968 12.073 11.453 1.0279 -1.0778 -0.1800 46564TIP3 H210592 1.037 0.080 11.488 1.0377 -1.4026 1.0922 46565TIP3 OH210593 2.711 9.702 1.663 0.1414 0.1476 -0.5462 46565TIP3 H110594 2.738 9.659 1.744 1.5270 -0.7543 -1.4560 46565TIP3 H210595 2.632 9.655 1.635 0.1997 -0.1435 -0.2179 46566TIP3 OH210596 0.458 9.144 12.953 -0.6422 -0.1352 0.2338 46566TIP3 H110597 0.499 9.058 12.945 1.3821 0.8182 -0.1435 46566TIP3 H210598 0.501 9.185 13.027 -1.7339 0.5012 0.5391 46567TIP3 OH210599 6.531 0.221 1.837 -0.4628 -0.1634 0.4563 46567TIP3 H110600 6.509 0.313 1.847 -2.0294 -0.2719 -1.2531 46567TIP3 H210601 6.547 0.189 1.925 -0.8918 1.5166 1.1694 46568TIP3 OH210602 5.440 6.545 10.959 -0.1369 -0.3116 -0.6218 46568TIP3 H110603 5.386 6.489 10.902 0.1573 1.0599 -2.3421 46568TIP3 H210604 5.413 6.634 10.936 1.2835 0.3217 0.1084 46569TIP3 OH210605 10.645 5.099 10.536 0.1472 -0.1735 0.8723 46569TIP3 H110606 10.740 5.105 10.545 0.1972 -1.3970 1.3524 46569TIP3 H210607 10.624 5.153 10.460 1.1244 0.7664 1.2463 46570TIP3 OH210608 0.105 0.691 5.492 0.3446 -0.3367 -0.4913 46570TIP3 H110609 0.171 0.711 5.558 0.7062 -0.0476 -0.9381 46570TIP3 H210610 0.127 0.747 5.418 0.0762 -0.8293 -0.9478 46571TIP3 OH210611 11.008 5.735 13.342 -0.6090 0.8078 -0.6348 46571TIP3 H110612 10.927 5.773 13.308 -0.3560 -0.6304 -3.0587 46571TIP3 H210613 10.982 5.650 13.378 -0.1518 0.1939 -1.7291 46572TIP3 OH210614 9.960 1.690 14.877 0.0708 -0.7977 0.3839 46572TIP3 H110615 9.915 1.668 14.959 -1.0801 -0.7416 -0.2182 46572TIP3 H210616 10.019 1.762 14.901 -0.3965 -0.6518 1.1241 46573TIP3 OH210617 9.094 5.682 1.822 0.1838 0.2568 0.4982 46573TIP3 H110618 9.137 5.765 1.803 0.2542 0.6502 2.1465 46573TIP3 H210619 9.037 5.666 1.747 -2.2995 3.4685 1.4697 46574TIP3 OH210620 11.561 8.475 14.416 0.1930 -0.0138 -0.4425 46574TIP3 H110621 11.639 8.426 14.445 -0.1342 -0.6943 -0.6865 46574TIP3 H210622 11.588 8.516 14.334 0.7010 0.8233 0.1332 46575TIP3 OH210623 2.017 7.049 14.458 0.2547 0.0265 0.5219 46575TIP3 H110624 2.087 7.070 14.396 0.1740 -1.0913 0.0222 46575TIP3 H210625 1.974 6.972 14.420 -0.8439 0.3125 1.1441 46576TIP3 OH210626 11.010 3.245 13.845 -0.8288 -0.4252 0.3042 46576TIP3 H110627 11.005 3.171 13.906 -1.1528 -0.5517 0.1256 46576TIP3 H210628 11.007 3.322 13.902 0.0515 -0.5525 0.5240 46577TIP3 OH210629 4.214 1.035 0.637 -0.7584 -0.4108 -0.0036 46577TIP3 H110630 4.123 1.032 0.667 -1.2120 -1.9478 -1.3886 46577TIP3 H210631 4.217 1.109 0.577 -0.7605 0.3952 0.9566 46578TIP3 OH210632 3.603 9.912 0.430 0.1684 0.3303 0.1840 46578TIP3 H110633 3.614 9.881 0.340 -1.2040 -0.0582 0.1362 46578TIP3 H210634 3.671 9.979 0.440 1.1846 -0.5098 -0.7131 46579TIP3 OH210635 4.694 9.072 10.470 1.0035 0.3316 -0.2017 46579TIP3 H110636 4.600 9.066 10.451 1.1412 2.1794 -1.7127 46579TIP3 H210637 4.699 9.120 10.553 0.6389 0.6673 -0.3747 46580TIP3 OH210638 4.259 1.137 1.208 -0.6126 -0.0691 -0.3017 46580TIP3 H110639 4.239 1.188 1.287 -0.8167 -1.2858 0.4530 46580TIP3 H210640 4.351 1.112 1.219 -0.5008 0.1717 -0.6883 46581TIP3 OH210641 6.163 0.388 0.438 0.0636 0.0996 0.3722 46581TIP3 H110642 6.173 0.342 0.355 1.7671 0.4477 0.3604 46581TIP3 H210643 6.068 0.386 0.455 -0.3187 -0.0111 -1.5417 46582TIP3 OH210644 2.603 8.681 11.827 0.2222 0.1543 0.1220 46582TIP3 H110645 2.599 8.661 11.733 -0.7742 -0.1035 0.2068 46582TIP3 H210646 2.601 8.776 11.831 -1.1520 0.1697 -0.1000 46583TIP3 OH210647 11.941 4.461 13.290 -0.6737 0.6969 -0.2898 46583TIP3 H110648 11.959 4.458 13.196 1.3790 0.8310 0.0710 46583TIP3 H210649 11.960 4.372 13.320 2.0033 1.4481 0.5086 46584TIP3 OH210650 8.809 11.603 14.397 -0.2134 0.4651 1.1646 46584TIP3 H110651 8.865 11.559 14.461 -0.0575 -0.4581 0.4080 46584TIP3 H210652 8.728 11.552 14.397 0.3019 -0.4191 -0.3839 46585TIP3 OH210653 11.721 9.784 3.072 -0.1254 0.2806 -0.2972 46585TIP3 H110654 11.748 9.699 3.036 -0.5321 0.2668 -0.5708 46585TIP3 H210655 11.650 9.762 3.133 0.1481 0.3684 0.0569 46586TIP3 OH210656 1.294 0.153 3.721 -0.0605 0.3143 0.4393 46586TIP3 H110657 1.337 0.236 3.740 0.2128 0.2369 0.1720 46586TIP3 H210658 1.364 0.088 3.727 -0.3721 0.0425 1.1288 46587TIP3 OH210659 0.499 9.488 12.991 -0.0495 0.6413 0.3552 46587TIP3 H110660 0.405 9.502 12.983 -0.2876 -0.3136 1.3159 46587TIP3 H210661 0.508 9.413 13.050 1.3445 1.7965 1.7154 46588TIP3 OH210662 7.345 9.954 11.051 -0.3756 0.2561 0.1729 46588TIP3 H110663 7.405 9.895 11.004 0.3590 0.7126 0.5286 46588TIP3 H210664 7.288 9.989 10.982 -2.6523 -2.8548 0.2095 46589TIP3 OH210665 8.330 5.844 2.847 0.6629 0.1512 -0.2023 46589TIP3 H110666 8.264 5.893 2.798 0.9027 0.4503 -0.2319 46589TIP3 H210667 8.312 5.752 2.827 -0.0204 0.2088 0.1518 46590TIP3 OH210668 3.498 11.035 14.373 -0.3867 -0.2911 0.3334 46590TIP3 H110669 3.412 11.004 14.404 -0.4054 0.2599 0.8576 46590TIP3 H210670 3.561 10.993 14.431 -0.4419 1.0269 1.3990 46591TIP3 OH210671 11.066 8.134 10.032 0.1069 0.2270 0.0437 46591TIP3 H110672 11.105 8.148 9.945 0.7573 -2.3256 -0.1429 46591TIP3 H210673 11.102 8.205 10.086 1.8627 0.2864 -1.1259 46592TIP3 OH210674 5.947 0.836 2.515 -0.4778 -0.8954 -0.5631 46592TIP3 H110675 6.021 0.776 2.527 -0.2935 -0.4761 0.4511 46592TIP3 H210676 5.988 0.920 2.494 -0.6533 -0.6115 0.2232 46593TIP3 OH210677 5.506 9.500 0.094 0.2673 -0.2129 0.3108 46593TIP3 H110678 5.595 9.477 0.070 0.1501 -1.3486 0.9078 46593TIP3 H210679 5.485 9.576 0.040 0.9350 -1.0815 -1.2313 46594TIP3 OH210680 7.475 6.118 4.252 0.7459 -0.2662 -1.6227 46594TIP3 H110681 7.560 6.073 4.249 0.7385 -0.3055 -1.2242 46594TIP3 H210682 7.413 6.050 4.278 0.6592 -0.1384 -1.4976 46595TIP3 OH210683 11.548 7.416 14.018 -0.3471 -0.3974 0.3998 46595TIP3 H110684 11.610 7.377 14.080 -0.2609 0.0829 0.6203 46595TIP3 H210685 11.599 7.433 13.939 -0.4480 -0.9771 0.2069 46596TIP3 OH210686 4.826 2.467 4.328 0.6684 -0.4352 -0.4796 46596TIP3 H110687 4.820 2.374 4.308 -3.2024 -0.8770 1.7395 46596TIP3 H210688 4.758 2.508 4.275 -0.1482 0.5176 1.2221 46597TIP3 OH210689 3.052 7.158 12.983 -0.1589 0.1753 -0.4253 46597TIP3 H110690 3.024 7.120 12.899 -0.5010 -0.0842 -0.1982 46597TIP3 H210691 3.061 7.251 12.965 -2.1208 0.4286 -0.2852 46598TIP3 OH210692 5.546 9.562 1.619 0.4126 -0.0521 -0.0360 46598TIP3 H110693 5.480 9.496 1.640 0.6938 0.2420 2.0105 46598TIP3 H210694 5.513 9.606 1.541 -1.2793 -0.6018 0.3406 46599TIP3 OH210695 6.609 11.755 3.781 -0.3509 0.5020 0.1834 46599TIP3 H110696 6.539 11.817 3.761 -0.4650 -0.3948 -2.6858 46599TIP3 H210697 6.567 11.670 3.777 0.6334 0.0226 -0.3344 46600TIP3 OH210698 10.163 0.834 12.573 0.2023 0.8497 0.3357 46600TIP3 H110699 10.218 0.858 12.498 1.3858 0.5724 1.0964 46600TIP3 H210700 10.101 0.771 12.537 -0.0067 1.5858 -0.6664 46601TIP3 OH210701 7.901 3.393 13.270 -0.1067 -0.0024 0.4039 46601TIP3 H110702 7.880 3.446 13.346 0.5466 -2.0688 2.1459 46601TIP3 H210703 7.870 3.305 13.293 1.8007 -1.0977 -0.8910 46602TIP3 OH210704 10.956 4.774 1.326 -0.3362 0.5364 0.2911 46602TIP3 H110705 11.023 4.784 1.393 0.8123 3.5802 -1.1233 46602TIP3 H210706 10.957 4.858 1.279 -3.3120 -0.2921 -1.4804 46603TIP3 OH210707 6.595 4.154 10.044 0.4733 0.5057 -0.2373 46603TIP3 H110708 6.551 4.076 10.078 -0.0337 0.7601 -0.3006 46603TIP3 H210709 6.668 4.120 9.993 -0.0028 0.0451 -0.6335 46604TIP3 OH210710 3.919 6.248 2.507 0.2229 0.3182 -0.0112 46604TIP3 H110711 3.880 6.239 2.593 2.0844 1.6740 1.0335 46604TIP3 H210712 3.881 6.328 2.471 0.4892 0.5163 0.1450 46605TIP3 OH210713 0.899 2.338 1.339 0.4240 -0.6445 0.3300 46605TIP3 H110714 0.919 2.286 1.261 3.2801 0.3009 0.3068 46605TIP3 H210715 0.806 2.357 1.333 0.0800 -2.5991 -1.5772 46606TIP3 OH210716 1.690 5.394 11.683 0.4216 -0.1858 0.0712 46606TIP3 H110717 1.751 5.333 11.722 0.8724 -0.3792 -0.9023 46606TIP3 H210718 1.607 5.346 11.677 1.2085 -1.3846 -2.3296 46607TIP3 OH210719 7.273 11.399 1.851 -0.0156 -0.7237 0.7844 46607TIP3 H110720 7.243 11.309 1.863 0.6783 -1.1436 -0.5081 46607TIP3 H210721 7.199 11.444 1.811 0.1816 -1.1193 -0.0341 46608TIP3 OH210722 11.328 3.274 4.824 -0.1756 -0.3920 -0.5731 46608TIP3 H110723 11.244 3.318 4.837 -0.0794 -0.2059 -0.5908 46608TIP3 H210724 11.341 3.275 4.729 -0.6843 -1.3995 -0.6709 46609TIP3 OH210725 5.268 1.016 0.482 0.5850 -0.4267 0.3874 46609TIP3 H110726 5.250 1.006 0.576 -2.1635 0.2934 0.0210 46609TIP3 H210727 5.250 0.929 0.446 0.5090 -0.4099 0.3844 46610TIP3 OH210728 10.492 5.908 10.687 -0.1924 -0.5595 -0.1174 46610TIP3 H110729 10.415 5.913 10.745 -0.9089 -1.2181 -0.9876 46610TIP3 H210730 10.549 5.978 10.717 -0.9037 -0.3895 0.8855 46611TIP3 OH210731 8.361 2.811 15.406 -0.2229 0.1363 0.1565 46611TIP3 H110732 8.426 2.760 15.357 -1.6792 -0.5705 -1.1408 46611TIP3 H210733 8.387 2.802 0.037 1.9728 0.5912 -0.3720 46612TIP3 OH210734 8.805 6.829 10.886 0.0102 -0.0569 0.3854 46612TIP3 H110735 8.898 6.848 10.870 0.1017 -0.4610 0.4295 46612TIP3 H210736 8.801 6.807 10.979 -0.3892 1.4835 0.7670 46613TIP3 OH210737 7.488 10.488 14.614 -0.4000 1.1580 -0.0358 46613TIP3 H110738 7.457 10.578 14.627 0.9503 1.8442 -1.3085 46613TIP3 H210739 7.577 10.498 14.581 -0.3877 -0.6555 -0.6292 46614TIP3 OH210740 9.274 1.070 15.003 -0.1488 0.0373 0.5321 46614TIP3 H110741 9.370 1.069 15.010 -0.0522 -0.1890 -0.7230 46614TIP3 H210742 9.246 0.994 15.054 0.4976 -1.2477 -0.9354 46615TIP3 OH210743 3.802 7.409 0.913 -0.0196 -0.3241 -0.2080 46615TIP3 H110744 3.891 7.373 0.924 1.0399 1.4128 -2.3262 46615TIP3 H210745 3.800 7.485 0.971 -0.3294 -0.6665 0.2349 46616TIP3 OH210746 7.104 1.714 0.705 -0.5600 -0.0893 -0.0236 46616TIP3 H110747 7.029 1.682 0.655 1.2105 0.1879 -3.1100 46616TIP3 H210748 7.140 1.636 0.747 -0.8348 -0.7772 -1.0278 46617TIP3 OH210749 2.178 5.232 15.424 -0.2189 0.1374 0.1065 46617TIP3 H110750 2.129 5.284 0.027 -0.2151 0.4164 -0.1166 46617TIP3 H210751 2.152 5.142 15.442 -1.4845 0.3397 -0.5559 46618TIP3 OH210752 8.416 2.284 10.691 -0.1043 -0.2775 0.1279 46618TIP3 H110753 8.388 2.223 10.623 0.1790 -0.8768 0.5343 46618TIP3 H210754 8.505 2.309 10.666 -0.5992 0.8061 -0.6030 46619TIP3 OH210755 11.621 11.042 12.296 -0.2183 0.0759 -0.7619 46619TIP3 H110756 11.535 11.085 12.303 -0.4301 -0.5026 0.4566 46619TIP3 H210757 11.609 10.976 12.228 -0.1274 1.3630 -2.0695 46620TIP3 OH210758 1.030 6.219 6.974 0.2527 -0.0221 -0.0115 46620TIP3 H110759 1.006 6.251 6.888 0.6620 -0.6571 -0.3775 46620TIP3 H210760 1.014 6.292 7.033 0.5511 0.6244 -0.7178 46621TIP3 OH210761 4.336 1.019 15.284 0.4147 -0.4937 -0.2087 46621TIP3 H110762 4.356 0.978 15.200 2.7604 0.0699 0.0124 46621TIP3 H210763 4.316 0.946 15.343 2.6187 -1.2315 -0.3076 46622TIP3 OH210764 4.717 9.391 2.807 0.1346 -0.3922 -0.4255 46622TIP3 H110765 4.809 9.413 2.821 -0.4612 2.9964 -0.9755 46622TIP3 H210766 4.689 9.351 2.889 1.5395 0.6345 0.6001 46623TIP3 OH210767 7.943 9.850 3.653 0.2935 -0.3804 -0.5864 46623TIP3 H110768 7.854 9.884 3.642 0.4506 0.0066 -0.6666 46623TIP3 H210769 7.982 9.856 3.566 0.4852 -0.3051 -0.4955 46624TIP3 OH210770 0.808 5.299 15.396 0.1619 0.7375 0.3360 46624TIP3 H110771 0.897 5.326 15.419 -0.5461 1.3468 2.6730 46624TIP3 H210772 0.799 5.211 15.431 0.0566 0.3717 -0.5761 46625TIP3 OH210773 9.123 0.522 10.761 -0.2915 0.1038 0.6202 46625TIP3 H110774 9.082 0.592 10.813 0.0722 -0.2918 1.4679 46625TIP3 H210775 9.142 0.563 10.677 -1.3151 0.6355 0.6289 46626TIP3 OH210776 5.791 1.353 0.480 0.1657 -0.3295 -0.0158 46626TIP3 H110777 5.709 1.381 0.439 0.3237 -1.2558 -0.9980 46626TIP3 H210778 5.836 1.434 0.503 -1.1483 0.1968 0.8169 46627TIP3 OH210779 12.086 4.839 12.130 -0.5028 -0.0025 0.0923 46627TIP3 H110780 0.045 4.885 12.141 -1.0758 1.3261 -0.8562 46627TIP3 H210781 12.107 4.747 12.145 1.0366 0.3642 0.3276 46628TIP3 OH210782 1.504 0.372 1.731 -0.6585 -1.5506 -0.4789 46628TIP3 H110783 1.418 0.382 1.690 -0.9525 -0.0017 0.4292 46628TIP3 H210784 1.490 0.393 1.823 0.9295 0.2581 -0.5755 46629TIP3 OH210785 4.923 5.883 0.216 -0.1007 -0.0908 -0.5164 46629TIP3 H110786 4.994 5.871 0.279 -0.9958 -1.6621 0.2674 46629TIP3 H210787 4.909 5.977 0.214 0.8533 0.1065 0.6231 46630TIP3 OH210788 6.204 11.951 13.288 -0.4163 -0.0277 0.4897 46630TIP3 H110789 6.211 11.914 13.376 -0.1334 -0.0048 0.4777 46630TIP3 H210790 6.281 12.008 13.280 -1.3867 1.4125 0.9147 46631TIP3 OH210791 11.382 11.763 15.072 0.1292 -0.2939 0.3758 46631TIP3 H110792 11.408 11.794 15.159 1.1897 0.2807 -0.1235 46631TIP3 H210793 11.429 11.681 15.060 1.3721 0.4746 -0.3092 46632TIP3 OH210794 1.820 2.510 10.449 0.1909 0.1824 -0.1535 46632TIP3 H110795 1.794 2.599 10.475 0.0196 -0.3619 1.7354 46632TIP3 H210796 1.752 2.482 10.387 0.6465 1.6034 -1.3494 46633TIP3 OH210797 4.602 3.979 4.656 -0.2460 0.8046 -0.1554 46633TIP3 H110798 4.680 3.937 4.619 -0.7391 -0.0144 -0.2947 46633TIP3 H210799 4.551 3.906 4.691 -0.6342 1.3998 0.5356 46634TIP3 OH210800 11.623 3.266 2.212 0.0918 -0.1954 0.2516 46634TIP3 H110801 11.639 3.276 2.306 0.8296 -1.3563 0.2543 46634TIP3 H210802 11.616 3.356 2.180 -0.7132 0.2204 1.4954 46635TIP3 OH210803 8.209 9.457 11.296 0.3699 -0.4291 0.2272 46635TIP3 H110804 8.131 9.466 11.351 0.2969 0.1521 0.0442 46635TIP3 H210805 8.235 9.365 11.304 -1.1081 -0.9688 -0.7296 46636TIP3 OH210806 0.602 8.722 9.883 0.1916 0.0274 0.1381 46636TIP3 H110807 0.590 8.755 9.794 -1.2293 2.2480 1.0662 46636TIP3 H210808 0.579 8.796 9.939 2.3469 -0.8649 2.3797 46637TIP3 OH210809 0.929 4.479 15.107 0.0077 -0.2003 0.1809 46637TIP3 H110810 1.013 4.476 15.060 0.4081 -0.7411 0.8985 46637TIP3 H210811 0.871 4.425 15.054 0.9896 -2.4418 1.2549 46638TIP3 OH210812 9.321 7.928 0.265 -0.5317 0.1902 -0.0554 46638TIP3 H110813 9.274 7.895 0.342 1.7685 2.2345 2.4143 46638TIP3 H210814 9.396 7.869 0.256 -1.8560 -1.3306 -2.2108 46639TIP3 OH210815 2.941 2.172 1.539 0.0210 -0.2596 -0.1579 46639TIP3 H110816 2.972 2.082 1.552 -1.4213 -0.5788 1.4464 46639TIP3 H210817 2.846 2.167 1.552 -0.1044 1.4609 -0.2153 46640TIP3 OH210818 10.852 10.001 2.280 0.3992 0.3354 0.1514 46640TIP3 H110819 10.841 10.078 2.224 2.1036 0.3981 -0.1526 46640TIP3 H210820 10.932 10.019 2.329 1.6333 -1.8151 -0.9374 46641TIP3 OH210821 3.925 3.621 3.562 0.4719 0.0997 -0.1567 46641TIP3 H110822 3.916 3.711 3.529 0.1540 0.4575 0.8393 46641TIP3 H210823 3.845 3.577 3.533 -1.0911 1.1322 2.2036 46642TIP3 OH210824 11.096 5.250 3.401 0.6333 0.5786 -0.7731 46642TIP3 H110825 11.184 5.223 3.377 0.6380 0.9383 -1.1924 46642TIP3 H210826 11.084 5.220 3.491 0.6483 -0.7548 -1.2014 46643TIP3 OH210827 8.916 11.680 2.632 0.0341 0.2695 0.0156 46643TIP3 H110828 8.890 11.762 2.590 0.2679 1.4676 2.0542 46643TIP3 H210829 8.906 11.613 2.564 -0.1097 1.9862 -1.7195 46644TIP3 OH210830 5.432 9.071 6.015 0.1462 0.7549 0.4390 46644TIP3 H110831 5.416 9.142 5.951 -1.6393 -0.6692 -0.7999 46644TIP3 H210832 5.349 9.023 6.018 1.5320 -1.7952 0.5704 46645TIP3 OH210833 1.422 10.459 5.193 0.5369 -0.0554 -0.0432 46645TIP3 H110834 1.495 10.401 5.213 -0.7278 -1.1425 1.8678 46645TIP3 H210835 1.413 10.513 5.272 -1.0321 -0.3723 0.0434 46646TIP3 OH210836 0.592 2.532 6.171 -0.3883 0.2840 0.0200 46646TIP3 H110837 0.505 2.545 6.133 -1.1403 -1.0823 1.1588 46646TIP3 H210838 0.633 2.465 6.116 0.0321 1.0591 -0.6254 46647TIP3 OH210839 8.740 6.301 14.331 0.7564 -0.1758 0.3283 46647TIP3 H110840 8.713 6.246 14.257 2.7161 1.3928 -1.7087 46647TIP3 H210841 8.817 6.257 14.366 1.2654 0.3017 -0.1627 46648TIP3 OH210842 8.386 8.683 0.861 0.2378 -0.2324 -0.4838 46648TIP3 H110843 8.360 8.592 0.873 1.1117 -0.9205 -3.0921 46648TIP3 H210844 8.476 8.679 0.828 -0.1768 1.4340 -2.0129 46649TIP3 OH210845 3.276 7.039 13.142 0.1513 -0.3506 0.0478 46649TIP3 H110846 3.269 7.063 13.235 -1.6531 -1.4343 0.2406 46649TIP3 H210847 3.203 7.083 13.100 1.1475 0.4017 -0.9586 46650TIP3 OH210848 9.406 10.377 12.736 0.2435 -0.6251 0.1241 46650TIP3 H110849 9.394 10.472 12.738 1.5847 -0.4600 1.1639 46650TIP3 H210850 9.327 10.345 12.691 -2.2279 0.6697 3.1181 46651TIP3 OH210851 2.404 11.530 14.466 0.0849 -0.1387 -0.6060 46651TIP3 H110852 2.312 11.553 14.476 0.4629 1.2222 -0.0798 46651TIP3 H210853 2.425 11.479 14.544 0.1984 0.9946 0.1154 46652TIP3 OH210854 0.187 8.981 10.562 0.6725 0.2407 -0.4168 46652TIP3 H110855 0.195 9.034 10.482 -2.2925 1.0755 -0.2722 46652TIP3 H210856 0.154 8.897 10.531 -3.9571 1.6527 0.0068 46653TIP3 OH210857 8.576 3.450 0.659 0.1106 -0.4908 0.7609 46653TIP3 H110858 8.649 3.389 0.668 -0.2763 -1.4649 -1.9530 46653TIP3 H210859 8.505 3.409 0.710 -0.4627 -3.0070 -1.7916 46654TIP3 OH210860 6.006 10.408 3.293 0.1807 -0.1387 -0.0526 46654TIP3 H110861 6.043 10.376 3.212 -0.2595 -1.7627 0.3398 46654TIP3 H210862 5.972 10.329 3.337 -0.6233 0.8304 1.1611 46655TIP3 OH210863 7.543 1.044 2.502 -0.1246 0.4023 0.6152 46655TIP3 H110864 7.581 1.127 2.531 -0.3604 1.1200 -1.0303 46655TIP3 H210865 7.558 1.042 2.408 -1.7896 -0.5222 0.3237 46656TIP3 OH210866 11.932 8.882 0.195 0.1756 -0.1945 0.4374 46656TIP3 H110867 11.951 8.903 0.287 -2.0905 1.4918 0.5955 46656TIP3 H210868 11.925 8.966 0.151 0.8423 -0.9669 -1.2507 46657TIP3 OH210869 9.896 5.268 15.277 0.1223 0.4261 -0.1097 46657TIP3 H110870 9.990 5.263 15.291 -0.0118 0.5195 0.9456 46657TIP3 H210871 9.858 5.242 15.361 -0.7981 0.1884 -0.5837 46658TIP3 OH210872 4.006 11.514 12.509 0.0689 0.0700 0.1720 46658TIP3 H110873 3.945 11.442 12.495 0.8336 -0.3084 -1.3873 46658TIP3 H210874 4.022 11.550 12.422 0.9030 1.1462 0.7396 46659TIP3 OH210875 5.476 1.608 2.977 -0.3115 -0.3118 0.4003 46659TIP3 H110876 5.396 1.654 2.952 0.1354 0.1781 -0.1489 46659TIP3 H210877 5.542 1.638 2.915 0.8160 0.8681 2.0787 46660TIP3 OH210878 8.703 11.095 1.267 -0.2432 0.0032 0.4680 46660TIP3 H110879 8.693 11.017 1.323 -0.8586 -2.2563 -2.5487 46660TIP3 H210880 8.795 11.096 1.244 -0.3050 -0.0470 0.2214 46661TIP3 OH210881 1.411 5.050 6.087 0.1078 0.4086 -0.5359 46661TIP3 H110882 1.409 5.139 6.051 1.4261 0.7391 0.1565 46661TIP3 H210883 1.480 5.006 6.038 -0.1277 -0.0546 -0.4549 46662TIP3 OH210884 11.714 3.348 10.488 0.2679 0.4055 -0.1704 46662TIP3 H110885 11.749 3.298 10.562 -0.0242 -1.0666 -0.9861 46662TIP3 H210886 11.620 3.354 10.506 -0.3547 -2.5417 -1.7542 46663TIP3 OH210887 2.274 4.171 5.158 0.0337 -0.6741 0.0119 46663TIP3 H110888 2.255 4.253 5.204 -0.3182 -0.4130 -0.5860 46663TIP3 H210889 2.209 4.168 5.087 -0.9462 -2.1989 0.9174 46664TIP3 OH210890 9.465 8.858 14.851 -0.7448 0.3499 -0.4273 46664TIP3 H110891 9.425 8.806 14.781 0.5314 -0.6965 -0.4206 46664TIP3 H210892 9.449 8.807 14.931 -2.0166 1.4340 0.0393 46665TIP3 OH210893 6.249 4.479 11.467 -0.3483 -0.2821 0.3001 46665TIP3 H110894 6.212 4.528 11.393 0.3180 0.6201 0.5472 46665TIP3 H210895 6.220 4.526 11.544 2.0742 1.0674 0.4796 46666TIP3 OH210896 4.343 1.091 14.453 0.3546 0.3863 0.0831 46666TIP3 H110897 4.369 1.088 14.361 -0.8906 0.1539 -0.2752 46666TIP3 H210898 4.359 1.002 14.485 -1.9470 -0.3860 -0.7214 46667TIP3 OH210899 2.768 10.587 1.432 0.3057 1.0034 0.0600 46667TIP3 H110900 2.819 10.603 1.511 1.8841 -1.3234 -0.3735 46667TIP3 H210901 2.746 10.494 1.436 0.9221 0.6603 -2.4542 46668TIP3 OH210902 1.683 7.305 3.833 0.2630 -0.1205 -0.0162 46668TIP3 H110903 1.598 7.347 3.819 -0.5073 -1.2679 1.0632 46668TIP3 H210904 1.676 7.264 3.919 1.0223 -2.3391 -0.9356 46669TIP3 OH210905 10.396 5.473 13.251 -0.4689 -0.5826 -0.0729 46669TIP3 H110906 10.362 5.544 13.197 -1.3385 -1.8040 -1.1895 46669TIP3 H210907 10.416 5.403 13.189 2.7405 -0.4949 0.7018 46670TIP3 OH210908 8.761 7.267 11.555 0.4635 -0.0385 -0.4014 46670TIP3 H110909 8.744 7.203 11.624 -3.3814 2.3885 1.1860 46670TIP3 H210910 8.831 7.322 11.590 1.4846 -1.2948 -0.3772 46671TIP3 OH210911 5.509 11.438 1.889 1.1034 -0.1990 -0.0479 46671TIP3 H110912 5.450 11.449 1.814 -0.4366 2.4773 1.4034 46671TIP3 H210913 5.474 11.362 1.936 0.7705 -0.5558 -0.8469 46672TIP3 OH210914 10.419 0.899 10.965 -0.5364 0.0145 0.5210 46672TIP3 H110915 10.450 0.983 10.931 -1.5150 -0.1159 -0.7658 46672TIP3 H210916 10.368 0.922 11.042 1.1131 0.3799 1.5579 46673TIP3 OH210917 8.042 11.194 13.381 -0.1153 -0.1802 0.5309 46673TIP3 H110918 7.986 11.270 13.365 -1.4836 -0.6698 2.5897 46673TIP3 H210919 8.119 11.230 13.426 0.0860 0.1807 -0.0843 46674TIP3 OH210920 9.636 0.909 10.505 0.0353 -0.1824 0.3297 46674TIP3 H110921 9.663 0.936 10.593 1.4211 -1.8027 0.4365 46674TIP3 H210922 9.695 0.955 10.446 -1.4932 1.6623 0.0960 46675TIP3 OH210923 3.647 3.524 11.502 -0.6862 0.2909 -0.3636 46675TIP3 H110924 3.714 3.455 11.498 -2.0897 -1.2162 0.7192 46675TIP3 H210925 3.694 3.604 11.480 1.2526 -0.8523 -0.6233 46676TIP3 OH210926 4.332 9.454 13.066 -0.0444 -0.3270 -0.1192 46676TIP3 H110927 4.266 9.386 13.056 -1.4914 0.6821 1.8069 46676TIP3 H210928 4.412 9.416 13.029 -1.7468 -1.4175 -2.9665 46677TIP3 OH210929 10.165 9.979 14.768 -0.2980 0.7014 -0.3324 46677TIP3 H110930 10.088 10.033 14.751 -2.1802 -1.8791 -0.7638 46677TIP3 H210931 10.209 9.973 14.683 -2.5884 -1.8882 -1.4827 46678TIP3 OH210932 10.062 6.592 0.635 0.0513 0.0152 0.3940 46678TIP3 H110933 10.043 6.683 0.612 -0.4675 -0.4092 -0.9679 46678TIP3 H210934 9.979 6.546 0.620 0.0290 -0.5177 2.0300 46679TIP3 OH210935 2.462 4.196 14.921 0.3140 -0.3450 0.0717 46679TIP3 H110936 2.500 4.109 14.927 -2.7236 -1.9389 -1.4982 46679TIP3 H210937 2.398 4.190 14.850 0.1823 3.2887 -0.3354 46680TIP3 OH210938 2.956 1.505 2.723 -0.0331 0.4508 -0.5562 46680TIP3 H110939 2.994 1.451 2.792 -2.5606 1.6205 1.9449 46680TIP3 H210940 3.007 1.483 2.645 2.4310 -1.5852 1.4397 46681TIP3 OH210941 10.639 10.959 3.105 0.0438 -0.1304 -0.5554 46681TIP3 H110942 10.674 10.921 3.024 -1.7682 -1.6441 -0.6802 46681TIP3 H210943 10.565 11.013 3.076 1.0429 1.5657 -0.1208 46682TIP3 OH210944 10.014 9.763 15.136 -0.5628 -0.4891 0.2320 46682TIP3 H110945 10.069 9.779 15.059 -0.2563 -0.3673 0.4717 46682TIP3 H210946 10.075 9.730 15.202 -0.4379 1.3249 1.0783 46683TIP3 OH210947 4.955 2.790 3.987 -0.1331 0.0695 -0.0708 46683TIP3 H110948 5.026 2.742 4.029 1.0470 -0.8853 -2.8972 46683TIP3 H210949 4.991 2.877 3.970 -0.3831 0.2460 0.2772 46684TIP3 OH210950 0.032 6.617 12.090 0.0791 0.0396 -0.7057 46684TIP3 H110951 0.109 6.564 12.070 0.0941 -0.5298 0.7290 46684TIP3 H210952 0.005 6.589 12.178 -0.5493 1.6635 -0.3328 46685TIP3 OH210953 2.744 0.577 14.741 0.2049 0.5138 0.0525 46685TIP3 H110954 2.754 0.492 14.785 0.9736 0.3298 -0.4527 46685TIP3 H210955 2.676 0.562 14.675 -1.0426 0.8271 1.2438 46686TIP3 OH210956 7.397 2.633 3.935 0.0685 0.4818 -0.1860 46686TIP3 H110957 7.364 2.720 3.953 -0.8647 0.3391 -1.1096 46686TIP3 H210958 7.372 2.616 3.844 -2.5889 -1.9417 0.8507 46687TIP3 OH210959 6.146 8.483 12.153 0.4651 -0.5416 0.0268 46687TIP3 H110960 6.206 8.531 12.210 -0.0532 0.6746 -0.4273 46687TIP3 H210961 6.089 8.435 12.213 0.1242 0.4777 0.5438 46688TIP3 OH210962 0.980 11.233 14.418 0.3876 -0.2142 0.0350 46688TIP3 H110963 0.976 11.291 14.342 -0.0986 0.4199 0.5290 46688TIP3 H210964 0.973 11.145 14.381 0.3022 0.0761 -0.6652 46689TIP3 OH210965 7.336 2.098 4.857 -0.5406 -0.3029 -0.1033 46689TIP3 H110966 7.326 2.006 4.883 -2.7245 -0.2077 -0.3709 46689TIP3 H210967 7.255 2.139 4.888 0.0093 1.3433 -0.7935 46690TIP3 OH210968 7.328 10.291 12.412 0.0240 0.2815 0.3079 46690TIP3 H110969 7.326 10.279 12.317 1.0001 0.4583 0.2490 46690TIP3 H210970 7.260 10.355 12.430 -0.9001 -0.5442 -0.1331 46691TIP3 OH210971 0.557 10.865 2.447 -0.3796 -0.7133 -0.2590 46691TIP3 H110972 0.592 10.918 2.376 0.4284 0.0621 0.6818 46691TIP3 H210973 0.625 10.800 2.464 -0.9461 -1.4493 -0.7592 46692TIP3 OH210974 4.440 5.812 14.450 -0.3629 -0.2251 -0.2902 46692TIP3 H110975 4.398 5.881 14.501 0.5687 0.4814 -0.4468 46692TIP3 H210976 4.399 5.817 14.364 0.7647 1.1970 -0.7833 46693TIP3 OH210977 7.326 8.363 15.328 0.2247 -0.3596 0.3425 46693TIP3 H110978 7.358 8.280 15.362 1.2546 0.4394 1.4114 46693TIP3 H210979 7.262 8.393 15.392 0.5490 0.1163 0.4457 46694TIP3 OH210980 4.956 8.213 15.409 0.1999 0.0824 -0.5660 46694TIP3 H110981 5.048 8.234 15.395 -0.0569 1.4131 -0.4359 46694TIP3 H210982 4.931 8.263 0.026 -1.0307 1.1314 -1.5672 46695TIP3 OH210983 0.512 1.583 13.508 0.2794 -0.8085 -0.0816 46695TIP3 H110984 0.468 1.589 13.593 0.8113 -1.7625 0.2731 46695TIP3 H210985 0.605 1.596 13.529 0.3121 0.0159 -0.6675 46696TIP3 OH210986 4.877 6.686 14.186 -0.0690 0.0993 -0.1972 46696TIP3 H110987 4.801 6.629 14.179 -0.8009 0.6620 2.1541 46696TIP3 H210988 4.946 6.630 14.222 -0.5466 0.4482 1.3280 46697TIP3 OH210989 9.761 8.826 10.397 0.1994 0.1824 -0.0255 46697TIP3 H110990 9.727 8.736 10.400 1.6541 -0.4677 -1.6196 46697TIP3 H210991 9.785 8.845 10.487 -2.2874 -0.1110 0.7890 46698TIP3 OH210992 0.753 5.696 12.038 0.3921 -0.0740 -0.0866 46698TIP3 H110993 0.720 5.656 11.957 1.5113 -0.7818 -0.2115 46698TIP3 H210994 0.845 5.714 12.020 -0.1765 3.1494 -0.2253 46699TIP3 OH210995 3.745 7.356 2.705 0.6063 0.0203 -0.1863 46699TIP3 H110996 3.817 7.399 2.658 1.2122 2.2386 2.4848 46699TIP3 H210997 3.669 7.412 2.690 0.1213 -0.7542 -0.6904 46700TIP3 OH210998 8.079 11.616 9.622 0.2240 0.0215 -0.1434 46700TIP3 H110999 8.140 11.676 9.578 1.5036 -1.4701 -0.4727 46700TIP3 H211000 8.128 11.583 9.697 -0.3287 -0.8795 -0.1627 46701TIP3 OH211001 1.329 7.645 4.087 -0.5630 0.2284 -0.2425 46701TIP3 H111002 1.284 7.712 4.139 -2.0006 1.1951 -2.5616 46701TIP3 H211003 1.410 7.627 4.136 0.2207 4.1139 0.2215 46702TIP3 OH211004 5.900 1.244 11.742 0.1152 0.1738 -0.2068 46702TIP3 H111005 5.901 1.339 11.730 0.3683 0.0990 -0.7997 46702TIP3 H211006 5.812 1.225 11.775 -0.5100 0.4326 -1.6539 46703TIP3 OH211007 3.869 9.028 10.944 0.2207 -0.4787 0.2488 46703TIP3 H111008 3.841 8.946 10.983 -0.7015 -0.1666 0.2762 46703TIP3 H211009 3.788 9.078 10.933 0.9352 1.1185 1.8372 46704TIP3 OH211010 1.455 11.520 1.076 0.3178 0.1020 -0.3363 46704TIP3 H111011 1.481 11.466 1.151 2.2939 1.8562 0.3377 46704TIP3 H211012 1.427 11.457 1.009 -2.3873 -1.5060 2.0874 46705TIP3 OH211013 7.321 11.645 11.667 -0.4445 -0.0999 -0.2091 46705TIP3 H111014 7.250 11.687 11.618 -1.9269 0.4225 2.2040 46705TIP3 H211015 7.338 11.704 11.740 2.1384 -0.5146 -0.3685 46706TIP3 OH211016 4.044 5.605 0.498 -0.0087 -0.1072 0.1262 46706TIP3 H111017 4.073 5.672 0.436 1.7177 0.4015 1.4032 46706TIP3 H211018 4.005 5.654 0.570 1.4897 -0.4030 1.1849 46707TIP3 OH211019 10.745 3.554 1.301 0.6176 -0.2745 -0.3117 46707TIP3 H111020 10.709 3.629 1.255 -0.1935 0.9556 2.1233 46707TIP3 H211021 10.802 3.592 1.368 0.6241 -1.8354 0.6230 46708TIP3 OH211022 4.487 5.369 15.435 0.1304 0.0290 -0.3101 46708TIP3 H111023 4.502 5.360 15.340 -0.7364 -0.5375 -0.4035 46708TIP3 H211024 4.460 5.461 15.446 -1.2668 -0.2826 -0.8508 46709TIP3 OH211025 3.123 6.448 1.576 0.3122 -0.1524 -0.0884 46709TIP3 H111026 3.067 6.517 1.610 -0.8638 -1.1029 -0.0399 46709TIP3 H211027 3.100 6.370 1.627 0.3803 -0.9925 -1.2908 46710TIP3 OH211028 0.488 2.614 9.237 -0.3510 -0.0546 0.1250 46710TIP3 H111029 0.493 2.525 9.203 -0.5273 -0.7238 1.7580 46710TIP3 H211030 0.422 2.657 9.183 0.3377 -0.6391 -1.2253 46711TIP3 OH211031 5.415 3.820 3.081 -0.3175 -0.4362 0.3455 46711TIP3 H111032 5.372 3.735 3.070 -1.2858 -0.1678 1.7605 46711TIP3 H211033 5.498 3.799 3.126 0.2712 -0.7834 -0.8640 46712TIP3 OH211034 11.228 8.600 1.502 1.0069 0.2301 0.4213 46712TIP3 H111035 11.202 8.688 1.531 0.5162 0.6203 -1.0572 46712TIP3 H211036 11.150 8.566 1.457 1.7220 -0.2833 -0.4555 46713TIP3 OH211037 10.435 7.599 10.733 -0.1390 0.1815 0.6395 46713TIP3 H111038 10.467 7.600 10.643 0.0099 -1.8951 0.6289 46713TIP3 H211039 10.428 7.506 10.756 -1.3528 0.6314 2.3606 46714TIP3 OH211040 7.308 4.866 10.235 -0.0554 0.0824 0.2868 46714TIP3 H111041 7.245 4.804 10.273 -1.2107 1.1381 0.1683 46714TIP3 H211042 7.279 4.952 10.265 1.3613 0.6070 0.2339 46715TIP3 OH211043 0.012 11.661 14.521 -0.8939 -0.1096 -0.2214 46715TIP3 H111044 0.020 11.690 14.430 0.6857 0.0393 -0.0618 46715TIP3 H211045 12.087 11.578 14.516 -1.2785 0.1650 -1.1446 46716TIP3 OH211046 3.765 0.181 9.363 0.4119 -0.1832 -0.3847 46716TIP3 H111047 3.773 0.114 9.295 0.0660 0.4349 -1.0576 46716TIP3 H211048 3.748 0.262 9.314 -0.7841 0.1174 0.4910 46717TIP3 OH211049 7.217 7.063 13.823 0.3078 0.1233 -0.0725 46717TIP3 H111050 7.161 6.986 13.834 0.2987 0.1950 0.3801 46717TIP3 H211051 7.161 7.127 13.779 -0.1266 0.3678 0.8074 46718TIP3 OH211052 1.104 9.397 1.405 -0.1916 0.3249 0.1678 46718TIP3 H111053 1.059 9.324 1.447 -0.6067 0.1048 -0.6493 46718TIP3 H211054 1.167 9.356 1.346 -1.9440 0.5570 -1.9701 46719TIP3 OH211055 7.792 10.001 1.553 0.7391 0.0884 0.6721 46719TIP3 H111056 7.713 10.054 1.541 -0.4375 -1.6652 0.0916 46719TIP3 H211057 7.795 9.946 1.474 2.3175 -0.1583 0.8836 46720TIP3 OH211058 7.798 3.427 15.271 0.3226 -0.6403 0.2629 46720TIP3 H111059 7.792 3.477 15.189 -0.3800 -0.8039 0.2109 46720TIP3 H211060 7.722 3.455 15.322 -1.1137 -2.9118 -0.4744 46721TIP3 OH211061 6.381 9.719 2.521 -0.7195 -0.4341 0.0042 46721TIP3 H111062 6.422 9.705 2.607 -1.1304 1.2779 0.5013 46721TIP3 H211063 6.317 9.789 2.535 -0.8451 -0.1650 -1.6899 46722TIP3 OH211064 11.826 11.019 3.302 -0.2041 -0.4103 0.5179 46722TIP3 H111065 11.812 11.089 3.238 1.4001 -1.0715 -0.6146 46722TIP3 H211066 11.834 11.065 3.385 -0.5708 0.6263 0.0064 46723TIP3 OH211067 4.524 9.198 0.395 -0.2679 0.5666 -0.1358 46723TIP3 H111068 4.548 9.283 0.359 -0.0465 0.5244 -0.0873 46723TIP3 H211069 4.503 9.144 0.318 -2.0059 1.1406 -0.1090 46724TIP3 OH211070 9.634 8.955 3.537 -0.7972 0.2319 0.3896 46724TIP3 H111071 9.691 8.944 3.460 -0.1078 -0.6602 1.0005 46724TIP3 H211072 9.587 8.872 3.543 -1.1018 0.4302 0.7306 46725TIP3 OH211073 8.712 1.961 2.832 0.4823 0.2177 -0.0979 46725TIP3 H111074 8.725 1.873 2.868 0.4878 0.9303 1.7277 46725TIP3 H211075 8.742 1.954 2.742 0.8623 -1.5486 0.1172 46726TIP3 OH211076 11.003 9.726 11.702 0.1397 0.4016 0.1896 46726TIP3 H111077 10.958 9.782 11.764 0.8198 2.7785 -1.3268 46726TIP3 H211078 10.958 9.642 11.708 -0.3043 0.7397 3.2622 46727TIP3 OH211079 5.800 5.159 12.538 -0.0622 0.1079 -0.4661 46727TIP3 H111080 5.836 5.157 12.449 -0.3719 -1.0785 -0.5799 46727TIP3 H211081 5.705 5.162 12.525 -0.1398 -1.0026 -0.1831 46728TIP3 OH211082 7.223 4.430 1.088 0.1890 -0.5800 -0.0101 46728TIP3 H111083 7.273 4.380 1.024 -0.6272 -1.2534 -0.1460 46728TIP3 H211084 7.153 4.370 1.116 -0.1015 0.0757 0.7128 46729TIP3 OH211085 10.434 11.858 11.803 -0.5896 -0.1263 0.4268 46729TIP3 H111086 10.424 11.850 11.898 1.0810 0.1089 0.6455 46729TIP3 H211087 10.423 11.769 11.770 0.0432 -0.4061 0.9631 46730TIP3 OH211088 0.372 6.264 15.016 0.0064 -0.0706 1.0405 46730TIP3 H111089 0.408 6.304 14.936 -0.1444 1.3398 1.6522 46730TIP3 H211090 0.449 6.244 15.069 0.0514 0.2059 1.0848 46731TIP3 OH211091 8.543 0.392 10.470 -0.2472 0.0402 0.6017 46731TIP3 H111092 8.459 0.413 10.513 -1.4147 -2.3982 -0.2724 46731TIP3 H211093 8.557 0.300 10.491 0.5549 -0.4817 -1.9342 46732TIP3 OH211094 5.722 6.176 4.068 -0.4526 0.1349 -0.1740 46732TIP3 H111095 5.631 6.181 4.097 -0.6063 -0.4465 -0.5347 46732TIP3 H211096 5.772 6.165 4.148 -0.7812 -0.4685 -0.0480 46733TIP3 OH211097 4.214 8.768 10.492 -0.5035 -0.2787 -0.4534 46733TIP3 H111098 4.153 8.716 10.545 -3.4435 1.5754 -1.7315 46733TIP3 H211099 4.252 8.705 10.431 -0.4137 -1.6506 0.9428 46734TIP3 OH211100 5.386 6.451 14.124 0.5197 0.9258 0.3419 46734TIP3 H111101 5.315 6.453 14.060 -0.1000 2.3445 1.0216 46734TIP3 H211102 5.342 6.462 14.208 1.3950 -0.0721 0.9468 46735TIP3 OH211103 11.116 1.550 1.112 -0.0152 -0.0811 0.7388 46735TIP3 H111104 11.139 1.587 1.197 2.5578 0.5091 -0.1245 46735TIP3 H211105 11.068 1.620 1.068 -0.1095 0.1259 1.1619 46736TIP3 OH211106 5.470 7.087 13.372 0.3733 0.3935 0.5071 46736TIP3 H111107 5.381 7.054 13.363 1.2252 -1.7955 -0.8234 46736TIP3 H211108 5.500 7.099 13.281 2.1187 -1.0241 0.8423 46737TIP3 OH211109 5.119 6.597 5.021 0.4439 -0.0647 -0.2048 46737TIP3 H111110 5.211 6.609 5.047 -0.0703 0.2140 1.6215 46737TIP3 H211111 5.070 6.659 5.075 -1.0596 -1.9946 0.7921 46738TIP3 OH211112 2.370 7.726 12.969 0.0420 0.0452 0.9004 46738TIP3 H111113 2.456 7.768 12.975 -0.6696 1.4780 1.3811 46738TIP3 H211114 2.390 7.632 12.961 1.6542 0.3976 0.4548 46739TIP3 OH211115 1.783 8.414 2.452 -0.6199 0.0904 -0.7092 46739TIP3 H111116 1.745 8.342 2.401 1.1247 -1.2241 -0.2584 46739TIP3 H211117 1.832 8.466 2.388 1.0259 -1.1864 -0.5624 46740TIP3 OH211118 5.559 1.050 15.149 0.2260 -0.2664 -0.1828 46740TIP3 H111119 5.521 1.119 15.202 0.1821 0.2355 -0.8495 46740TIP3 H211120 5.590 1.095 15.070 0.5904 -0.9406 -0.4302 46741TIP3 OH211121 8.828 0.576 14.477 -0.5638 -0.4771 0.4548 46741TIP3 H111122 8.880 0.645 14.517 0.3429 -0.9026 0.0503 46741TIP3 H211123 8.777 0.621 14.410 2.5927 -0.5550 -2.2886 46742TIP3 OH211124 1.941 9.424 1.642 -0.3544 0.1120 -0.0873 46742TIP3 H111125 1.903 9.385 1.563 -0.0297 -0.2907 -0.0475 46742TIP3 H211126 1.903 9.374 1.714 -3.0606 2.4285 0.2472 46743TIP3 OH211127 4.502 10.717 9.828 -0.6517 0.2448 -0.1571 46743TIP3 H111128 4.509 10.622 9.813 -2.9368 0.1652 -1.1985 46743TIP3 H211129 4.408 10.733 9.836 -0.2933 2.3957 0.3663 46744TIP3 OH211130 4.043 5.159 13.450 0.3571 0.6625 -0.2603 46744TIP3 H111131 4.006 5.133 13.366 0.3427 0.6975 -0.2646 46744TIP3 H211132 4.124 5.205 13.427 0.4756 0.4602 -0.2420 46745TIP3 OH211133 0.339 7.577 1.112 0.8058 0.3653 -0.3797 46745TIP3 H111134 0.322 7.498 1.060 2.0263 -0.7143 0.8010 46745TIP3 H211135 0.288 7.564 1.192 1.0065 0.7716 -0.1838 46746TIP3 OH211136 9.838 6.887 1.043 0.1366 -0.4304 0.6931 46746TIP3 H111137 9.846 6.930 1.128 -3.9824 0.0697 1.0223 46746TIP3 H211138 9.854 6.794 1.062 0.6964 -0.1382 1.7113 46747TIP3 OH211139 9.564 11.334 4.325 0.1671 0.1306 -0.7468 46747TIP3 H111140 9.572 11.374 4.239 -0.2304 0.9238 -0.4219 46747TIP3 H211141 9.477 11.292 4.324 0.9527 -1.5702 -1.4198 46748TIP3 OH211142 2.632 3.430 1.194 0.1102 0.6482 0.0799 46748TIP3 H111143 2.626 3.478 1.276 0.4594 0.2159 0.3635 46748TIP3 H211144 2.725 3.406 1.186 -0.4262 -2.3265 1.3145 46749TIP3 OH211145 11.271 7.088 0.973 -0.3715 0.2781 -0.1833 46749TIP3 H111146 11.243 7.019 0.913 -1.5933 1.4040 -0.9543 46749TIP3 H211147 11.238 7.169 0.935 0.8718 1.3030 0.7871 46750TIP3 OH211148 2.768 11.194 2.580 -0.5574 0.0075 -0.5362 46750TIP3 H111149 2.735 11.196 2.490 -1.2678 0.8006 -0.2780 46750TIP3 H211150 2.723 11.119 2.620 -1.5922 0.7004 -0.3678 46751TIP3 OH211151 5.397 6.666 11.409 0.4493 -0.2477 0.1077 46751TIP3 H111152 5.469 6.717 11.370 -1.3693 2.6776 0.2286 46751TIP3 H211153 5.369 6.607 11.339 0.7527 1.0521 -1.1721 46752TIP3 OH211154 0.382 4.192 4.266 -0.4044 -0.0525 0.1528 46752TIP3 H111155 0.413 4.278 4.293 -0.5771 -0.5011 1.9392 46752TIP3 H211156 0.319 4.210 4.196 0.0394 1.2192 0.0609 46753TIP3 OH211157 8.746 11.532 3.868 -0.1782 -0.5841 -0.9062 46753TIP3 H111158 8.816 11.494 3.920 0.5441 -1.6136 -2.5334 46753TIP3 H211159 8.665 11.499 3.908 0.2620 0.0953 0.5967 46754TIP3 OH211160 7.164 9.196 11.144 -0.2607 -0.1604 0.5173 46754TIP3 H111161 7.216 9.236 11.214 0.5104 -1.2276 0.5921 46754TIP3 H211162 7.224 9.193 11.069 -0.3818 -0.9068 0.4391 46755TIP3 OH211163 9.796 0.693 13.636 0.0895 0.3679 0.0229 46755TIP3 H111164 9.865 0.639 13.673 0.3868 1.7055 1.5657 46755TIP3 H211165 9.720 0.678 13.693 0.2710 1.7610 0.6837 46756TIP3 OH211166 10.279 2.179 5.862 -0.0294 0.6115 0.4166 46756TIP3 H111167 10.287 2.161 5.768 0.4741 1.2925 0.3180 46756TIP3 H211168 10.217 2.114 5.894 -0.3524 0.4950 -0.4243 46757TIP3 OH211169 2.394 10.780 11.561 0.4044 -0.7299 -0.2076 46757TIP3 H111170 2.432 10.695 11.538 -1.4256 -1.4474 -0.7492 46757TIP3 H211171 2.332 10.798 11.491 1.1845 1.3775 -0.4206 46758TIP3 OH211172 0.761 10.757 14.880 -0.5174 -0.4321 -0.1276 46758TIP3 H111173 0.674 10.791 14.897 0.2910 1.3366 0.6166 46758TIP3 H211174 0.772 10.685 14.942 -1.1986 -0.2593 0.1930 46759TIP3 OH211175 7.584 2.451 10.321 -0.2957 0.2073 0.4742 46759TIP3 H111176 7.510 2.427 10.266 1.0843 1.2667 -2.0096 46759TIP3 H211177 7.653 2.390 10.296 0.7581 1.5301 0.0252 46760TIP3 OH211178 0.385 3.198 15.212 0.8958 -0.5642 0.0739 46760TIP3 H111179 0.399 3.290 15.193 0.9320 -0.5815 0.0169 46760TIP3 H211180 0.291 3.184 15.196 0.6722 -0.2929 1.1167 46761TIP3 OH211181 10.714 11.994 14.580 0.5871 0.5918 -0.0491 46761TIP3 H111182 10.800 11.991 14.540 1.1152 2.9483 0.7349 46761TIP3 H211183 10.724 12.055 14.654 -0.6360 -2.4949 2.9349 46762TIP3 OH211184 8.921 2.182 14.493 -0.0762 0.4741 0.4806 46762TIP3 H111185 8.866 2.243 14.541 0.2700 0.1265 1.3243 46762TIP3 H211186 8.892 2.191 14.402 -0.8835 0.9747 0.7772 46763TIP3 OH211187 2.417 10.820 15.184 0.6807 -0.0914 -0.0005 46763TIP3 H111188 2.484 10.814 15.115 -1.8507 -0.4600 -2.6408 46763TIP3 H211189 2.395 10.729 15.203 1.8016 -0.0186 1.8928 46764TIP3 OH211190 2.570 12.029 11.922 0.1001 0.3615 0.2165 46764TIP3 H111191 2.531 11.957 11.871 1.4009 -0.6943 0.6432 46764TIP3 H211192 2.664 12.019 11.908 0.3063 2.1222 0.1472 46765TIP3 OH211193 9.220 5.765 15.049 0.2220 -0.1616 -0.2282 46765TIP3 H111194 9.225 5.672 15.072 0.5504 0.2087 1.2973 46765TIP3 H211195 9.158 5.801 15.112 0.3890 0.7317 -0.5676 46766TIP3 OH211196 5.525 1.540 12.999 -0.1674 -0.4756 0.3460 46766TIP3 H111197 5.501 1.510 12.911 -1.5955 -0.0558 0.5705 46766TIP3 H211198 5.560 1.627 12.986 0.8179 -0.9001 0.0668 46767TIP3 OH211199 7.525 3.842 10.230 0.2323 0.1059 -0.2226 46767TIP3 H111200 7.499 3.764 10.181 -1.0521 1.1006 -1.1741 46767TIP3 H211201 7.598 3.812 10.285 0.9705 -1.3119 -1.8880 46768TIP3 OH211202 6.639 11.659 0.413 0.6780 -0.6719 -0.0609 46768TIP3 H111203 6.575 11.704 0.468 1.0167 1.5655 -1.3657 46768TIP3 H211204 6.679 11.594 0.470 0.1669 0.7129 1.9719 46769TIP3 OH211205 10.501 9.687 11.773 -0.3190 -0.1651 -0.2255 46769TIP3 H111206 10.436 9.752 11.745 0.3914 0.6948 0.0668 46769TIP3 H211207 10.544 9.660 11.692 1.0429 1.5713 -0.1458 46770TIP3 OH211208 10.192 6.491 13.449 0.0044 -0.3379 -0.5454 46770TIP3 H111209 10.170 6.534 13.532 -1.7590 0.1741 -1.2437 46770TIP3 H211210 10.149 6.406 13.453 -0.8159 0.0379 -1.2885 46771TIP3 OH211211 6.192 9.463 0.521 0.4267 0.4581 0.3911 46771TIP3 H111212 6.167 9.493 0.433 -0.2422 0.2018 0.4813 46771TIP3 H211213 6.184 9.541 0.576 -0.1377 0.3968 0.4041 46772TIP3 OH211214 6.943 3.516 13.893 -0.0814 -0.0972 0.1488 46772TIP3 H111215 7.032 3.543 13.913 0.5935 -1.1450 -1.2155 46772TIP3 H211216 6.943 3.421 13.910 -1.2118 0.0468 1.0336 46773TIP3 OH211217 9.141 8.183 1.174 0.5891 -0.0457 0.0628 46773TIP3 H111218 9.151 8.275 1.198 -3.2515 0.4551 0.3536 46773TIP3 H211219 9.111 8.140 1.255 -1.4374 -0.6571 -0.9271 46774TIP3 OH211220 10.264 7.203 10.262 -0.8185 -0.0459 -0.3099 46774TIP3 H111221 10.208 7.264 10.213 0.6959 0.7068 -1.1686 46774TIP3 H211222 10.283 7.249 10.344 1.9356 1.6514 -1.7483 46775TIP3 OH211223 5.671 8.179 0.402 -0.5148 0.2582 0.5649 46775TIP3 H111224 5.582 8.197 0.431 0.2842 1.3372 2.5829 46775TIP3 H211225 5.698 8.104 0.455 0.0078 0.3678 0.4595 46776TIP3 OH211226 0.727 6.500 14.124 -0.0168 -0.1769 0.0704 46776TIP3 H111227 0.707 6.465 14.211 2.5754 -1.9465 0.0425 46776TIP3 H211228 0.696 6.433 14.064 0.5696 -0.1790 -0.2321 46777TIP3 OH211229 10.325 5.156 4.539 0.5847 -0.4090 0.1333 46777TIP3 H111230 10.269 5.085 4.508 -1.1827 0.9899 -0.1204 46777TIP3 H211231 10.330 5.143 4.634 0.5721 -1.0655 0.0461 46778TIP3 OH211232 6.861 9.193 13.985 0.4073 -0.0437 0.0939 46778TIP3 H111233 6.846 9.280 14.022 -3.3503 -0.8018 0.6915 46778TIP3 H211234 6.911 9.146 14.052 0.0345 0.8116 0.9926 46779TIP3 OH211235 6.686 3.367 3.673 0.3405 0.3203 0.2807 46779TIP3 H111236 6.699 3.457 3.645 1.4396 0.3375 0.7925 46779TIP3 H211237 6.646 3.374 3.760 -0.3782 0.2888 -0.0344 46780TIP3 OH211238 1.939 7.288 3.761 0.3420 -0.4885 0.5932 46780TIP3 H111239 1.991 7.367 3.777 0.4519 0.4047 -3.2087 46780TIP3 H211240 1.851 7.312 3.791 0.1730 1.5348 -1.1965 46781TIP3 OH211241 7.068 6.028 10.715 0.2264 0.0548 -0.3933 46781TIP3 H111242 7.138 6.091 10.701 1.4356 -0.6182 2.0469 46781TIP3 H211243 7.033 6.050 10.801 -0.1036 -1.8745 0.0013 46782TIP3 OH211244 2.859 8.474 4.698 -0.0640 -0.3096 -0.0958 46782TIP3 H111245 2.817 8.501 4.616 -1.3588 0.5529 0.8127 46782TIP3 H211246 2.857 8.552 4.753 0.4085 -0.9864 0.9192 46783TIP3 OH211247 3.080 8.484 6.029 -0.1237 -0.1534 0.0705 46783TIP3 H111248 2.995 8.448 6.007 0.3460 -0.9596 -0.4834 46783TIP3 H211249 3.138 8.454 5.959 0.3006 1.7065 -0.4247 46784TIP3 OH211250 6.710 2.326 9.408 0.2679 -0.0518 -0.1883 46784TIP3 H111251 6.765 2.359 9.480 0.0269 1.3135 -0.6082 46784TIP3 H211252 6.721 2.389 9.338 -0.1123 -0.9569 -1.0965 46785TIP3 OH211253 8.604 0.129 10.545 0.1463 0.0789 -0.1938 46785TIP3 H111254 8.646 0.046 10.567 1.5989 0.4835 -1.3811 46785TIP3 H211255 8.596 0.129 10.450 0.0255 1.2455 -0.2023 46786TIP3 OH211256 8.627 3.350 11.819 0.2464 -0.4002 0.3569 46786TIP3 H111257 8.565 3.324 11.887 0.5782 -0.5255 0.6125 46786TIP3 H211258 8.583 3.326 11.737 0.4945 -1.7185 0.5766 46787TIP3 OH211259 3.087 9.531 5.008 0.3613 -0.2023 -0.0432 46787TIP3 H111260 3.114 9.495 5.092 1.9059 1.4234 0.2208 46787TIP3 H211261 3.011 9.480 4.983 0.8134 -1.7581 1.5877 46788TIP3 OH211262 0.568 11.446 2.024 -0.1591 0.1737 0.0857 46788TIP3 H111263 0.523 11.367 2.055 0.7233 -1.6861 -2.9760 46788TIP3 H211264 0.612 11.480 2.103 -3.6425 -0.0590 2.3491 46789TIP3 OH211265 5.999 5.305 4.526 -0.2922 -0.0542 -0.3841 46789TIP3 H111266 5.953 5.344 4.452 1.8733 0.5887 -1.4859 46789TIP3 H211267 6.085 5.346 4.525 0.8797 -2.3006 0.5858 46790TIP3 OH211268 2.378 1.679 13.460 -0.4009 -0.6054 -0.1189 46790TIP3 H111269 2.400 1.608 13.520 1.4614 -0.2198 -0.2856 46790TIP3 H211270 2.346 1.635 13.381 0.9109 -1.2976 -0.2927 46791TIP3 OH211271 8.802 1.416 13.025 -0.1452 0.1015 -0.4799 46791TIP3 H111272 8.734 1.433 13.091 1.0686 1.3612 0.5199 46791TIP3 H211273 8.791 1.485 12.960 0.8605 1.0446 0.3025 46792TIP3 OH211274 9.146 9.376 15.382 -0.6049 -0.0460 0.2211 46792TIP3 H111275 9.209 9.429 15.331 0.7005 -0.1291 1.6723 46792TIP3 H211276 9.104 9.439 15.441 -1.5342 -0.0875 -0.3752 46793TIP3 OH211277 1.695 2.031 2.846 0.2472 0.1910 0.5158 46793TIP3 H111278 1.647 2.059 2.768 -0.8535 1.4396 1.5861 46793TIP3 H211279 1.647 1.955 2.878 1.5062 -1.1962 -0.7405 46794TIP3 OH211280 5.742 8.364 13.263 -0.1865 -0.1923 0.7411 46794TIP3 H111281 5.793 8.349 13.184 1.4326 0.4777 1.6108 46794TIP3 H211282 5.740 8.279 13.307 0.6117 -0.1113 0.9394 46795TIP3 OH211283 0.238 2.079 6.275 -0.2358 0.2178 0.5729 46795TIP3 H111284 0.204 2.002 6.229 1.5904 0.0367 -0.5544 46795TIP3 H211285 0.263 2.047 6.362 1.8168 -0.8581 -0.3490 46796TIP3 OH211286 4.024 3.192 3.513 -0.1936 0.2261 0.2729 46796TIP3 H111287 3.973 3.182 3.594 -0.4179 -2.6609 -0.1486 46796TIP3 H211288 3.995 3.121 3.457 -0.0068 2.1188 -2.4119 46797TIP3 OH211289 4.603 2.547 0.618 -0.0601 -0.1832 0.0493 46797TIP3 H111290 4.635 2.520 0.704 0.3027 1.1677 0.3641 46797TIP3 H211291 4.571 2.636 0.632 -3.8104 -1.2844 -0.2796 46798TIP3 OH211292 11.124 9.551 0.473 -0.6285 -0.5227 -0.4715 46798TIP3 H111293 11.070 9.624 0.442 0.4072 0.4704 -0.0033 46798TIP3 H211294 11.213 9.575 0.450 -0.2453 -1.5348 -0.0933 46799TIP3 OH211295 11.812 4.778 13.070 -0.5014 0.4323 0.1550 46799TIP3 H111296 11.866 4.711 13.029 -1.4337 -0.0790 -0.2429 46799TIP3 H211297 11.833 4.771 13.164 -0.3299 -0.1613 0.0752 46800TIP3 OH211298 2.434 7.479 4.770 -0.0041 -0.3137 0.8383 46800TIP3 H111299 2.414 7.387 4.787 0.3263 -0.1062 2.5228 46800TIP3 H211300 2.528 7.479 4.751 -0.1090 -0.3782 0.3005 46801TIP3 OH211301 2.249 9.296 10.837 -0.3782 0.1223 -0.2397 46801TIP3 H111302 2.172 9.339 10.876 0.9664 1.8506 0.6343 46801TIP3 H211303 2.219 9.267 10.751 -3.1308 -2.8263 1.4877 46802TIP3 OH211304 3.342 9.581 15.213 0.1864 -0.3626 -0.6217 46802TIP3 H111305 3.416 9.528 15.181 0.9771 1.1774 -1.4539 46802TIP3 H211306 3.264 9.531 15.186 0.8021 -3.0632 2.0367 46803TIP3 OH211307 4.704 10.376 4.118 0.5261 0.5542 0.2268 46803TIP3 H111308 4.752 10.396 4.199 0.9124 0.9073 -0.0828 46803TIP3 H211309 4.640 10.447 4.111 0.1544 0.2493 0.4804 46804TIP3 OH211310 1.035 8.617 15.266 0.1489 0.3346 -0.0773 46804TIP3 H111311 0.954 8.645 15.224 -0.2375 -0.1231 0.3473 46804TIP3 H211312 1.035 8.521 15.256 0.4793 0.3041 0.1970 46805TIP3 OH211313 2.185 10.916 3.815 0.4864 -0.4086 -0.1574 46805TIP3 H111314 2.130 10.839 3.833 -1.5123 0.9471 -0.1536 46805TIP3 H211315 2.166 10.976 3.887 0.3220 0.9479 -1.2989 46806TIP3 OH211316 2.529 6.395 0.633 0.2691 -0.5083 -0.1410 46806TIP3 H111317 2.469 6.327 0.664 -0.5497 0.2239 -0.0955 46806TIP3 H211318 2.545 6.373 0.541 0.7378 -1.2779 0.1168 46807TIP3 OH211319 7.858 5.707 14.444 0.5743 0.0748 0.7431 46807TIP3 H111320 7.925 5.770 14.418 -1.2753 1.7450 -0.2823 46807TIP3 H211321 7.777 5.758 14.446 -0.8231 -2.0301 1.0900 46808TIP3 OH211322 4.767 11.473 11.372 -0.2706 0.3521 -0.3846 46808TIP3 H111323 4.811 11.498 11.290 -2.1427 -0.7258 -1.7903 46808TIP3 H211324 4.682 11.517 11.368 -0.7726 -0.5086 0.4976 46809TIP3 OH211325 7.616 11.437 12.705 -0.9647 -0.0956 0.2936 46809TIP3 H111326 7.655 11.469 12.786 -0.3808 -1.3803 0.5395 46809TIP3 H211327 7.522 11.437 12.722 -0.9104 0.4858 0.6360 46810TIP3 OH211328 10.102 6.737 3.490 0.5237 -0.1007 0.1879 46810TIP3 H111329 10.122 6.831 3.492 0.8502 -0.0914 -1.7103 46810TIP3 H211330 10.070 6.721 3.402 -2.0163 -1.3271 1.2222 46811TIP3 OH211331 10.708 2.489 11.619 -0.1748 0.3583 -0.7516 46811TIP3 H111332 10.803 2.487 11.628 0.0336 0.1231 -2.6029 46811TIP3 H211333 10.692 2.552 11.549 -1.3617 0.1716 -0.6724 46812TIP3 OH211334 6.711 8.912 12.565 0.2970 -0.0382 0.2444 46812TIP3 H111335 6.672 8.953 12.642 -0.5499 0.1726 -0.2857 46812TIP3 H211336 6.805 8.906 12.586 0.1876 0.6808 0.9901 46813TIP3 OH211337 11.011 8.906 14.580 -0.3176 0.2003 -0.1248 46813TIP3 H111338 10.981 8.818 14.557 -0.6328 -0.0232 1.0782 46813TIP3 H211339 11.098 8.893 14.619 0.5625 0.6532 -1.8527 46814TIP3 OH211340 2.480 10.779 14.375 -0.0166 -0.1432 0.3841 46814TIP3 H111341 2.495 10.823 14.458 1.6377 0.0046 0.0466 46814TIP3 H211342 2.422 10.706 14.395 1.5522 -1.0248 1.9769 46815TIP3 OH211343 0.094 6.761 1.202 -0.1086 -0.2973 0.3348 46815TIP3 H111344 0.159 6.711 1.152 0.1407 0.8400 -0.5203 46815TIP3 H211345 0.010 6.732 1.168 0.0724 1.0955 -1.4518 46816TIP3 OH211346 2.917 9.074 14.024 0.2347 0.2887 0.5969 46816TIP3 H111347 2.850 9.015 13.989 -0.8551 1.6032 0.3836 46816TIP3 H211348 2.868 9.144 14.066 1.5038 0.6725 1.5141 46817TIP3 OH211349 10.868 4.062 14.022 -0.0977 0.0107 -0.6225 46817TIP3 H111350 10.911 4.013 13.953 -0.6179 -0.9231 -0.2961 46817TIP3 H211351 10.929 4.134 14.043 2.4035 -2.4643 1.3499 46818TIP3 OH211352 3.212 1.842 2.251 0.3130 -0.2372 -0.0955 46818TIP3 H111353 3.149 1.907 2.217 2.6812 2.0694 -0.3873 46818TIP3 H211354 3.199 1.845 2.346 -0.0617 0.1596 -0.1529 46819TIP3 OH211355 5.023 9.287 11.672 0.1239 0.5488 -0.0257 46819TIP3 H111356 5.108 9.244 11.672 0.9568 2.0565 -1.4731 46819TIP3 H211357 4.990 9.277 11.761 1.9046 0.1004 0.6159 46820TIP3 OH211358 10.126 2.308 14.478 0.2937 0.1160 -0.0164 46820TIP3 H111359 10.039 2.324 14.440 0.0695 1.2598 0.9298 46820TIP3 H211360 10.144 2.385 14.531 1.3927 -0.6332 0.7502 46821TIP3 OH211361 6.938 2.749 12.573 0.1880 0.1812 0.5237 46821TIP3 H111362 7.005 2.814 12.594 0.2850 0.7049 -1.2796 46821TIP3 H211363 6.986 2.678 12.532 0.0537 -1.0031 2.2822 46822TIP3 OH211364 11.071 5.921 9.587 -0.5229 0.0097 0.0205 46822TIP3 H111365 11.000 5.981 9.565 -0.2634 0.0558 -0.7303 46822TIP3 H211366 11.151 5.973 9.577 -0.3730 -0.0354 0.8772 46823TIP3 OH211367 0.618 7.005 15.349 0.1371 0.7018 -0.1249 46823TIP3 H111368 0.708 7.004 15.317 -0.3472 -2.5331 -1.7999 46823TIP3 H211369 0.621 6.954 15.430 0.0141 1.9947 0.7296 46824TIP3 OH211370 0.530 8.669 4.473 -0.4351 -0.1035 0.2760 46824TIP3 H111371 0.529 8.627 4.387 1.2911 1.8836 -0.8258 46824TIP3 H211372 0.554 8.760 4.455 0.6139 0.2512 2.9200 46825TIP3 OH211373 7.668 1.608 12.719 -0.5265 -0.7107 -0.0890 46825TIP3 H111374 7.663 1.659 12.637 -0.1576 0.3526 0.5256 46825TIP3 H211375 7.588 1.631 12.766 -0.2329 -0.4856 0.3091 46826TIP3 OH211376 11.818 6.717 3.034 0.3288 0.2702 0.2585 46826TIP3 H111377 11.838 6.785 2.970 -2.0249 2.2461 1.4546 46826TIP3 H211378 11.803 6.764 3.116 0.0619 -1.8415 1.5117 46827TIP3 OH211379 1.593 10.980 14.105 0.3439 -0.3852 0.1990 46827TIP3 H111380 1.530 11.041 14.067 -0.0662 -0.9581 -0.0555 46827TIP3 H211381 1.657 10.966 14.035 0.2265 -0.5396 0.1211 46828TIP3 OH211382 1.593 10.197 2.357 0.2369 0.3476 -0.0977 46828TIP3 H111383 1.672 10.251 2.366 -0.1021 0.5725 1.9875 46828TIP3 H211384 1.572 10.171 2.446 -1.5862 -0.3955 -0.7119 46829TIP3 OH211385 8.915 9.992 12.670 -0.0739 -0.3916 0.5659 46829TIP3 H111386 8.869 9.925 12.619 1.6520 -0.3324 -1.1826 46829TIP3 H211387 8.863 10.071 12.659 0.9255 -0.0348 -2.3342 46830TIP3 OH211388 4.196 6.709 1.377 -0.0835 0.1498 0.4423 46830TIP3 H111389 4.254 6.689 1.303 -0.8780 1.4478 -0.5712 46830TIP3 H211390 4.234 6.787 1.417 0.0222 -0.2177 1.0699 46831TIP3 OH211391 2.585 1.457 11.028 0.0106 -0.4734 -0.9304 46831TIP3 H111392 2.626 1.538 10.997 2.0819 -1.3217 -0.5852 46831TIP3 H211393 2.605 1.392 10.961 0.3914 -1.2093 -0.1328 46832TIP3 OH211394 3.438 11.739 5.307 0.3384 -0.1662 -0.3019 46832TIP3 H111395 3.464 11.665 5.252 1.2276 -1.1558 1.3629 46832TIP3 H211396 3.344 11.747 5.295 0.1648 -1.8548 -0.1772 46833TIP3 OH211397 0.991 0.480 0.676 -0.1597 -0.0102 -0.4067 46833TIP3 H111398 1.041 0.512 0.600 1.8019 -1.3500 0.2279 46833TIP3 H211399 0.926 0.421 0.638 0.4257 -0.2283 -1.1031 46834TIP3 OH211400 0.965 6.365 14.527 -0.1336 -0.1107 0.4767 46834TIP3 H111401 0.917 6.442 14.558 -2.0123 -0.9924 -0.1094 46834TIP3 H211402 0.995 6.389 14.440 1.6549 0.8949 1.3089 46835TIP3 OH211403 4.021 11.831 11.579 -0.2126 -0.5225 0.1688 46835TIP3 H111404 3.931 11.803 11.564 -0.4933 0.2424 0.4180 46835TIP3 H211405 4.074 11.758 11.547 -0.9208 -1.0785 0.2428 46836TIP3 OH211406 5.591 9.307 5.442 0.4178 0.0723 -0.7175 46836TIP3 H111407 5.647 9.383 5.457 -0.3295 0.7914 -1.4918 46836TIP3 H211408 5.609 9.282 5.351 0.7345 -0.7609 -0.4396 46837TIP3 OH211409 8.454 6.612 10.780 0.2161 -0.2132 -0.0747 46837TIP3 H111410 8.369 6.573 10.800 0.5388 -0.5117 0.7845 46837TIP3 H211411 8.500 6.613 10.864 0.1809 2.1717 -0.0010 46838TIP3 OH211412 5.404 4.595 0.650 -0.1357 -0.0397 0.1398 46838TIP3 H111413 5.374 4.602 0.560 -2.8118 1.4598 1.0423 46838TIP3 H211414 5.346 4.653 0.700 0.2258 -1.9584 3.0681 46839TIP3 OH211415 5.713 9.220 11.016 0.0098 0.1850 -0.6530 46839TIP3 H111416 5.620 9.243 11.016 0.0826 0.4765 -0.4526 46839TIP3 H211417 5.716 9.135 10.972 -0.6077 -0.9260 1.3615 46840TIP3 OH211418 0.916 6.043 0.642 0.3064 0.0807 -0.0896 46840TIP3 H111419 0.922 6.020 0.549 -2.5318 -0.9185 -0.1165 46840TIP3 H211420 0.889 5.962 0.685 -1.3218 1.2181 1.1517 46841TIP3 OH211421 10.510 8.874 11.217 0.4522 -0.3819 0.4245 46841TIP3 H111422 10.480 8.785 11.232 -1.0196 0.0458 0.1112 46841TIP3 H211423 10.512 8.883 11.121 -1.3367 0.5257 0.4430 46842TIP3 OH211424 7.622 8.781 0.609 -0.3542 -0.1450 0.4691 46842TIP3 H111425 7.655 8.696 0.636 1.7069 0.4020 -0.0988 46842TIP3 H211426 7.687 8.843 0.642 -1.1589 1.0934 -0.1823 46843TIP3 OH211427 5.419 10.861 1.888 0.2844 0.2927 0.5538 46843TIP3 H111428 5.374 10.826 1.811 -1.3271 4.2738 -0.5251 46843TIP3 H211429 5.512 10.847 1.869 -0.1072 0.3910 -1.7421 46844TIP3 OH211430 7.931 11.029 1.558 0.6517 0.9413 -0.4669 46844TIP3 H111431 7.954 11.017 1.650 2.0060 0.2906 -0.8553 46844TIP3 H211432 7.986 10.965 1.511 0.7290 1.9345 -1.7944 46845TIP3 OH211433 9.580 0.416 14.137 -0.6650 1.0184 0.3476 46845TIP3 H111434 9.636 0.366 14.078 -2.3133 0.6780 -1.0055 46845TIP3 H211435 9.635 0.490 14.166 0.3079 0.9987 -1.3287 46846TIP3 OH211436 4.509 7.094 14.160 -0.0312 -0.4225 0.3001 46846TIP3 H111437 4.598 7.106 14.125 -0.2136 -0.3899 -0.1571 46846TIP3 H211438 4.452 7.129 14.092 -0.3609 0.3881 0.9776 46847TIP3 OH211439 7.340 2.331 3.024 0.1534 -0.2632 0.1711 46847TIP3 H111440 7.299 2.363 2.943 0.6646 0.7423 0.3042 46847TIP3 H211441 7.302 2.384 3.093 -0.4327 -1.2575 0.6376 46848TIP3 OH211442 5.784 6.378 13.747 -0.1641 -0.0501 0.1231 46848TIP3 H111443 5.880 6.378 13.753 0.0413 -2.6402 -1.4492 46848TIP3 H211444 5.764 6.458 13.697 1.4107 -0.5110 -1.3968 46849TIP3 OH211445 5.919 2.938 4.855 -0.0731 -0.1932 -0.0297 46849TIP3 H111446 5.962 2.931 4.940 0.7945 -1.6657 -0.5411 46849TIP3 H211447 5.912 3.032 4.839 -0.1550 0.1091 1.6091 46850TIP3 OH211448 3.600 6.771 12.610 -0.2775 -0.4696 0.2148 46850TIP3 H111449 3.506 6.753 12.603 -0.9181 0.7377 3.8402 46850TIP3 H211450 3.616 6.834 12.540 -1.7763 -1.7581 -1.4042 46851TIP3 OH211451 10.255 3.034 0.373 0.0548 0.1070 -0.3791 46851TIP3 H111452 10.294 3.122 0.379 -0.6930 0.4035 0.3709 46851TIP3 H211453 10.282 2.991 0.455 -1.2523 0.3569 0.2095 46852TIP3 OH211454 8.392 6.120 12.913 0.6966 0.2687 0.0821 46852TIP3 H111455 8.432 6.121 13.000 -0.0087 0.9247 0.4076 46852TIP3 H211456 8.371 6.212 12.896 0.9294 0.1606 -0.8291 46853TIP3 OH211457 5.789 8.695 0.378 -0.4318 -0.8272 0.0083 46853TIP3 H111458 5.758 8.607 0.403 0.0839 -1.2825 -0.9087 46853TIP3 H211459 5.726 8.724 0.312 -0.9584 -0.2304 0.7507 46854TIP3 OH211460 10.142 8.142 2.952 0.3681 -0.2204 -1.1894 46854TIP3 H111461 10.169 8.204 3.020 1.4118 0.8201 -2.4894 46854TIP3 H211462 10.153 8.056 2.992 2.5723 0.3001 -0.5624 46855TIP3 OH211463 3.850 3.198 10.512 0.2407 -0.0554 0.0678 46855TIP3 H111464 3.853 3.120 10.568 0.6032 -0.2266 -0.1830 46855TIP3 H211465 3.762 3.234 10.525 -0.5703 -1.4796 -1.1301 46856TIP3 OH211466 6.656 1.862 1.184 0.1093 -0.0152 -0.0401 46856TIP3 H111467 6.593 1.934 1.181 0.8718 0.7422 1.0514 46856TIP3 H211468 6.662 1.830 1.094 -0.8213 0.7863 -0.3956 46857TIP3 OH211469 9.109 7.669 2.364 0.0458 0.0749 0.0082 46857TIP3 H111470 9.029 7.623 2.389 -1.2069 1.7005 -0.8324 46857TIP3 H211471 9.142 7.621 2.289 0.7503 -1.5147 1.2722 46858TIP3 OH211472 3.006 9.136 4.668 0.7264 0.0356 -0.0599 46858TIP3 H111473 2.952 9.122 4.589 -2.0634 1.9635 1.3367 46858TIP3 H211474 2.988 9.060 4.722 0.6839 -0.1140 -0.2804 46859TIP3 OH211475 7.782 9.267 15.398 -0.4248 0.1581 -0.2663 46859TIP3 H111476 7.853 9.227 15.347 0.1353 -1.9998 2.0004 46859TIP3 H211477 7.762 9.348 15.351 4.1252 1.3602 -0.5863 46860TIP3 OH211478 8.713 6.224 13.206 0.6267 -0.3514 -0.0100 46860TIP3 H111479 8.627 6.210 13.245 2.1075 -1.8377 3.0535 46860TIP3 H211480 8.718 6.161 13.134 0.1794 -2.3891 1.6529 46861TIP3 OH211481 10.944 10.939 11.768 0.3018 -0.2266 0.1326 46861TIP3 H111482 10.926 10.939 11.862 0.2335 1.9630 0.1773 46861TIP3 H211483 10.866 10.900 11.728 -1.0441 1.5962 0.8333 46862TIP3 OH211484 5.781 0.402 2.479 0.1124 0.1381 0.3785 46862TIP3 H111485 5.804 0.482 2.432 0.0620 -0.3744 -0.5422 46862TIP3 H211486 5.862 0.376 2.523 0.8706 -0.6937 -1.4135 46863TIP3 OH211487 9.711 3.633 13.314 0.0710 -0.5597 -0.0406 46863TIP3 H111488 9.702 3.728 13.310 -1.7752 -0.7148 -0.6114 46863TIP3 H211489 9.694 3.604 13.224 -0.6003 -1.4950 0.3680 46864TIP3 OH211490 9.305 2.996 14.553 0.3460 0.3153 -0.6127 46864TIP3 H111491 9.226 2.950 14.525 0.9133 -1.3891 0.4364 46864TIP3 H211492 9.274 3.081 14.582 -1.4163 -0.9026 1.3852 46865TIP3 OH211493 0.950 6.281 14.112 0.0116 0.1760 -0.2304 46865TIP3 H111494 0.874 6.338 14.104 -0.1793 -0.0352 0.0413 46865TIP3 H211495 0.918 6.195 14.084 0.0213 -0.0143 0.3304 46866TIP3 OH211496 4.183 11.135 12.883 -0.7832 0.4433 0.4978 46866TIP3 H111497 4.248 11.116 12.950 0.8890 1.1941 -0.8379 46866TIP3 H211498 4.144 11.218 12.910 -0.5911 0.4153 0.8695 46867TIP3 OH211499 3.382 10.339 2.994 -0.0905 -0.6334 -0.5258 46867TIP3 H111500 3.465 10.291 3.002 -1.1326 -2.3758 0.7050 46867TIP3 H211501 3.397 10.402 2.924 2.8768 0.4320 0.8796 46868TIP3 OH211502 2.642 11.459 6.560 0.4436 0.0367 -0.5351 46868TIP3 H111503 2.722 11.510 6.551 0.7759 -0.2689 0.6118 46868TIP3 H211504 2.620 11.463 6.653 -0.7850 -0.0233 -0.7958 46869TIP3 OH211505 6.086 0.975 14.638 -0.0908 -0.5492 -0.4032 46869TIP3 H111506 6.176 0.959 14.610 -0.5438 1.7718 -3.7431 46869TIP3 H211507 6.033 0.917 14.585 -0.6840 -1.2775 0.9345 46870TIP3 OH211508 5.942 6.319 15.179 -0.1509 -0.0661 -0.4946 46870TIP3 H111509 5.877 6.389 15.182 -0.3323 -0.2471 0.0114 46870TIP3 H211510 5.897 6.243 15.216 -0.8015 -1.1895 -3.3359 46871TIP3 OH211511 0.119 10.241 6.063 0.6884 0.5123 -0.4611 46871TIP3 H111512 0.068 10.289 6.128 -0.1261 0.1870 -0.8489 46871TIP3 H211513 0.132 10.154 6.102 0.2124 0.3221 -0.7170 46872TIP3 OH211514 6.779 0.533 0.865 -0.0941 -0.2340 -0.3881 46872TIP3 H111515 6.830 0.556 0.788 0.8918 -0.8777 0.0625 46872TIP3 H211516 6.806 0.596 0.932 2.0832 -2.1176 0.6301 46873TIP3 OH211517 11.430 5.538 3.343 -0.1946 -0.5278 -0.0678 46873TIP3 H111518 11.419 5.600 3.414 -0.4049 -2.2543 1.4805 46873TIP3 H211519 11.348 5.542 3.294 -0.1854 0.4291 -0.0108 46874TIP3 OH211520 5.137 0.698 2.524 0.5494 0.2594 0.3156 46874TIP3 H111521 5.189 0.770 2.487 0.1178 0.9992 1.0935 46874TIP3 H211522 5.126 0.637 2.452 -0.7235 1.9046 -0.9936 46875TIP3 OH211523 11.471 5.737 5.067 0.2257 0.8754 -0.0537 46875TIP3 H111524 11.515 5.713 4.986 0.3349 -0.0465 0.2705 46875TIP3 H211525 11.478 5.833 5.071 -0.0218 0.9530 -1.2543 46876TIP3 OH211526 8.131 9.741 0.098 0.1862 -0.2856 -0.2865 46876TIP3 H111527 8.157 9.676 0.033 -0.2084 0.4240 -1.1781 46876TIP3 H211528 8.061 9.791 0.055 0.8469 1.0805 0.1637 46877TIP3 OH211529 9.772 4.874 10.067 0.4789 -0.0949 -0.1127 46877TIP3 H111530 9.755 4.781 10.085 0.9658 -0.0399 0.6651 46877TIP3 H211531 9.686 4.916 10.074 0.4956 -0.2405 1.1411 46878TIP3 OH211532 2.029 1.735 5.397 0.0359 -0.3481 -0.4737 46878TIP3 H111533 1.994 1.815 5.359 -2.0766 -0.7098 0.5641 46878TIP3 H211534 2.010 1.667 5.332 -1.1202 -0.5159 0.0191 46879TIP3 OH211535 0.367 7.683 15.415 0.4709 0.0184 0.0521 46879TIP3 H111536 0.277 7.662 15.391 0.3747 0.4321 0.0377 46879TIP3 H211537 0.398 7.740 15.345 0.3516 0.8230 0.6349 46880TIP3 OH211538 3.746 2.971 4.950 -0.0414 0.2913 0.4121 46880TIP3 H111539 3.713 2.888 4.984 -0.4457 0.1930 -0.2073 46880TIP3 H211540 3.785 2.949 4.866 -3.3915 1.2233 -1.5692 46881TIP3 OH211541 4.180 4.137 4.373 -0.5770 0.2588 0.1580 46881TIP3 H111542 4.141 4.112 4.456 1.4432 -0.2173 1.0350 46881TIP3 H211543 4.245 4.204 4.396 0.1792 -0.0365 -0.9932 46882TIP3 OH211544 5.576 3.317 3.270 -0.7545 -0.1297 -0.6065 46882TIP3 H111545 5.639 3.281 3.209 -0.3078 -0.7658 0.2063 46882TIP3 H211546 5.605 3.286 3.356 -1.1734 1.0115 -0.0286 46883TIP3 OH211547 10.580 10.761 9.891 -0.3542 -0.8678 0.2735 46883TIP3 H111548 10.594 10.693 9.825 1.0020 -2.6760 2.3019 46883TIP3 H211549 10.635 10.834 9.862 -1.7971 -0.5444 -1.9058 46884TIP3 OH211550 4.715 8.893 0.123 -0.1957 -0.1457 0.2258 46884TIP3 H111551 4.793 8.890 0.068 -0.6728 0.2330 -0.4907 46884TIP3 H211552 4.718 8.979 0.165 -1.2050 0.6793 -1.3035 46885TIP3 OH211553 1.641 8.618 1.491 0.3425 0.0016 -0.2790 46885TIP3 H111554 1.546 8.628 1.485 0.3548 0.6992 0.4481 46885TIP3 H211555 1.675 8.707 1.489 0.8128 -0.0803 1.6997 46886TIP3 OH211556 9.846 4.402 1.500 -0.0778 0.3012 -0.5120 46886TIP3 H111557 9.812 4.316 1.525 -2.5103 1.6674 1.3203 46886TIP3 H211558 9.909 4.424 1.569 -0.7634 0.6950 -0.0021 46887TIP3 OH211559 9.163 3.603 3.371 -0.4316 -0.8889 -0.3728 46887TIP3 H111560 9.089 3.582 3.315 0.1061 0.2841 -1.5808 46887TIP3 H211561 9.239 3.570 3.325 -0.0257 -0.3513 -0.1073 46888TIP3 OH211562 7.981 0.893 10.736 -0.6167 0.3635 -0.1622 46888TIP3 H111563 7.947 0.980 10.712 1.0711 1.1069 0.0233 46888TIP3 H211564 7.979 0.892 10.832 1.5270 1.1622 -0.0556 46889TIP3 OH211565 4.995 7.223 14.244 -0.0849 0.0820 0.0691 46889TIP3 H111566 5.054 7.250 14.315 0.1968 -0.3492 -0.0009 46889TIP3 H211567 4.975 7.132 14.262 0.0594 -0.0587 -0.4554 46890TIP3 OH211568 11.347 2.815 11.555 -0.0750 -0.2820 -0.4714 46890TIP3 H111569 11.290 2.870 11.502 0.4611 -0.0676 -0.8373 46890TIP3 H211570 11.431 2.862 11.557 -0.4670 0.4678 1.7914 46891TIP3 OH211571 6.002 5.482 2.786 -0.0575 0.1213 0.2303 46891TIP3 H111572 5.916 5.469 2.748 0.5881 0.3260 -1.3543 46891TIP3 H211573 6.064 5.460 2.716 1.2135 -1.2970 1.7151 46892TIP3 OH211574 3.155 0.200 4.931 0.0894 0.1651 -0.2357 46892TIP3 H111575 3.218 0.129 4.919 0.8177 0.2740 2.3840 46892TIP3 H211576 3.209 0.280 4.932 -0.1829 0.3524 0.9653 46893TIP3 OH211577 4.916 10.311 10.913 0.8195 -0.2231 0.1654 46893TIP3 H111578 4.932 10.222 10.944 -0.6265 -0.7481 -0.5013 46893TIP3 H211579 4.823 10.313 10.893 0.4038 1.9871 1.8399 46894TIP3 OH211580 0.316 2.538 12.701 0.0571 -0.6396 0.2380 46894TIP3 H111581 0.231 2.565 12.735 -0.5689 -1.8797 -0.2613 46894TIP3 H211582 0.322 2.445 12.725 0.6799 -0.8982 -0.8720 46895TIP3 OH211583 5.807 4.576 4.830 0.2254 0.2796 -0.1156 46895TIP3 H111584 5.834 4.563 4.920 0.5280 -2.0286 -0.4672 46895TIP3 H211585 5.729 4.520 4.820 -0.8974 1.8889 -0.8218 46896TIP3 OH211586 8.131 5.442 2.550 -0.9826 0.1946 1.1917 46896TIP3 H111587 8.068 5.450 2.478 -1.4918 -1.6375 1.3870 46896TIP3 H211588 8.112 5.357 2.589 1.1177 -0.0782 1.7408 46897TIP3 OH211589 4.825 9.170 0.514 -0.8327 -0.1203 -0.5284 46897TIP3 H111590 4.734 9.183 0.541 -0.5550 1.3471 -0.2112 46897TIP3 H211591 4.874 9.166 0.596 -0.5592 -0.5543 -0.7100 46898TIP3 OH211592 10.195 3.270 11.615 0.4548 0.0831 -0.7353 46898TIP3 H111593 10.237 3.281 11.700 -0.4284 -1.0970 -0.1271 46898TIP3 H211594 10.224 3.346 11.564 -0.9220 2.1500 1.3968 46899TIP3 OH211595 5.644 1.672 0.477 0.5340 -0.3635 0.7053 46899TIP3 H111596 5.736 1.652 0.493 0.4671 -1.9078 -0.6071 46899TIP3 H211597 5.609 1.594 0.434 -1.5546 -0.0587 1.7148 46900TIP3 OH211598 11.636 0.513 12.788 -0.5368 1.0224 0.2776 46900TIP3 H111599 11.726 0.491 12.814 0.2419 1.2773 -1.9249 46900TIP3 H211600 11.637 0.506 12.692 -2.6798 1.7775 0.1519 46901TIP3 OH211601 3.555 6.114 11.039 -0.3951 -0.2457 0.2926 46901TIP3 H111602 3.501 6.178 10.993 0.9972 0.2536 -0.7234 46901TIP3 H211603 3.637 6.161 11.058 0.7578 -1.7725 -0.6814 46902TIP3 OH211604 2.394 11.978 1.161 0.1156 -0.5157 -0.7699 46902TIP3 H111605 2.300 11.973 1.143 0.3555 -1.4902 -1.8588 46902TIP3 H211606 2.401 12.043 1.231 -1.4152 -0.8635 -0.2427 46903TIP3 OH211607 4.577 1.740 14.384 -0.3259 0.4291 -0.3305 46903TIP3 H111608 4.623 1.816 14.350 0.6363 -0.6383 -1.5242 46903TIP3 H211609 4.641 1.669 14.378 -1.4608 -0.6570 -0.0340 46904TIP3 OH211610 7.859 10.041 11.602 0.0597 -0.0083 0.1283 46904TIP3 H111611 7.803 10.082 11.535 -1.1250 -0.3748 0.8557 46904TIP3 H211612 7.818 10.066 11.685 0.2717 -1.2945 0.6435 46905TIP3 OH211613 9.377 0.636 3.398 -0.4124 0.1460 -0.3012 46905TIP3 H111614 9.320 0.686 3.456 0.1984 1.4749 -0.7930 46905TIP3 H211615 9.317 0.579 3.349 -1.2472 1.0090 -0.3187 46906TIP3 OH211616 4.756 8.346 14.136 0.2290 -0.4274 -0.4026 46906TIP3 H111617 4.740 8.383 14.223 -1.5065 -2.8807 0.4150 46906TIP3 H211618 4.842 8.304 14.144 0.7316 0.5563 -0.3710 46907TIP3 OH211619 9.847 0.414 13.396 0.0402 -0.5621 0.4754 46907TIP3 H111620 9.856 0.509 13.391 -1.7797 -0.4018 -0.8718 46907TIP3 H211621 9.918 0.380 13.341 0.7989 -0.0147 1.0965 46908TIP3 OH211622 6.911 5.225 3.956 -0.0388 0.0602 -0.3441 46908TIP3 H111623 6.969 5.267 3.893 -2.5074 2.0240 -1.4927 46908TIP3 H211624 6.915 5.132 3.935 1.3074 0.3575 -1.5341 46909TIP3 OH211625 4.831 7.199 13.590 -0.4302 -0.1999 0.0842 46909TIP3 H111626 4.857 7.130 13.651 0.3722 -0.5172 -0.6052 46909TIP3 H211627 4.759 7.244 13.635 -1.9138 -2.3267 -0.0499 46910TIP3 OH211628 11.184 10.452 4.319 1.0822 -0.4888 -0.2367 46910TIP3 H111629 11.177 10.413 4.232 -1.2791 -0.0679 -0.3094 46910TIP3 H211630 11.096 10.441 4.357 2.3561 -1.7683 2.6097 46911TIP3 OH211631 6.487 8.089 12.083 -0.6958 0.2300 0.1798 46911TIP3 H111632 6.403 8.133 12.098 -1.5234 -1.0944 -0.3252 46911TIP3 H211633 6.526 8.136 12.010 -1.6843 0.0025 -0.5243 46912TIP3 OH211634 3.825 5.796 12.256 -0.0563 0.2132 0.5325 46912TIP3 H111635 3.881 5.867 12.287 -0.8566 1.0365 0.1253 46912TIP3 H211636 3.850 5.721 12.310 1.1262 0.6722 0.6541 46913TIP3 OH211637 3.331 9.633 10.418 -0.2468 0.3274 1.2590 46913TIP3 H111638 3.423 9.643 10.393 -0.5580 3.8779 1.0482 46913TIP3 H211639 3.281 9.655 10.339 -1.3073 -0.7252 1.6020 46914TIP3 OH211640 10.883 7.627 4.923 0.1867 -0.1042 -0.3716 46914TIP3 H111641 10.927 7.542 4.932 2.1586 0.6479 -2.2022 46914TIP3 H211642 10.816 7.613 4.856 0.0149 -0.3794 -0.1446 46915TIP3 OH211643 4.044 10.517 0.795 -0.1469 -0.1922 0.8791 46915TIP3 H111644 4.109 10.587 0.785 1.1105 -1.6135 -2.4352 46915TIP3 H211645 4.096 10.439 0.813 -1.2248 -0.8782 1.1126 46916TIP3 OH211646 2.224 1.314 14.040 0.4123 0.0934 0.5918 46916TIP3 H111647 2.223 1.242 13.977 1.3126 -0.6612 1.4079 46916TIP3 H211648 2.159 1.291 14.106 2.0776 -1.0429 1.9433 46917TIP3 OH211649 10.165 6.351 3.027 0.2267 -0.5297 0.2900 46917TIP3 H111650 10.238 6.412 3.033 1.4161 -1.7928 -0.6024 46917TIP3 H211651 10.133 6.343 3.117 0.5738 0.7604 0.5417 46918TIP3 OH211652 2.563 8.201 0.451 0.5824 -0.1979 -0.6092 46918TIP3 H111653 2.598 8.197 0.362 -0.4584 3.1406 -1.3139 46918TIP3 H211654 2.518 8.286 0.455 -0.4189 -0.7518 2.7537 46919TIP3 OH211655 8.286 0.370 14.199 -0.0447 -0.1598 0.6473 46919TIP3 H111656 8.194 0.341 14.197 -0.2746 0.5577 -1.2016 46919TIP3 H211657 8.316 0.361 14.109 1.2090 1.1452 0.8999 46920TIP3 OH211658 0.246 3.341 11.441 0.3795 0.4109 0.6372 46920TIP3 H111659 0.158 3.377 11.450 -0.4716 -1.1324 -0.9912 46920TIP3 H211660 0.301 3.417 11.421 -0.7730 1.2332 0.5132 46921TIP3 OH211661 0.893 3.968 13.915 -0.8651 0.1125 0.2201 46921TIP3 H111662 0.931 4.055 13.903 -1.7331 0.6556 1.2768 46921TIP3 H211663 0.868 3.940 13.827 0.2668 0.5215 -0.2444 46922TIP3 OH211664 4.566 7.845 4.792 -0.2655 -0.7419 0.1697 46922TIP3 H111665 4.504 7.886 4.732 -0.5557 -0.8786 0.3727 46922TIP3 H211666 4.516 7.775 4.834 -0.2188 -0.3183 0.9455 46923TIP3 OH211667 4.412 0.642 11.514 0.0126 -0.1710 -0.2388 46923TIP3 H111668 4.411 0.725 11.562 -2.1433 -0.1832 -0.1867 46923TIP3 H211669 4.478 0.656 11.445 1.0421 0.8820 0.8911 46924TIP3 OH211670 1.655 10.627 10.487 0.4126 0.4499 0.5134 46924TIP3 H111671 1.720 10.689 10.456 -0.9175 1.7393 0.1959 46924TIP3 H211672 1.605 10.603 10.409 -1.8277 2.3660 1.2095 46925TIP3 OH211673 4.427 10.350 5.858 -0.0493 -0.2138 0.2370 46925TIP3 H111674 4.337 10.327 5.880 -0.4680 1.5300 0.4996 46925TIP3 H211675 4.428 10.357 5.763 -0.1000 -0.5599 0.2101 46926TIP3 OH211676 11.794 10.088 1.852 0.4784 0.0333 0.0686 46926TIP3 H111677 11.849 10.042 1.916 2.6174 -0.3630 -1.8830 46926TIP3 H211678 11.854 10.150 1.811 -1.4579 2.0367 0.1165 46927TIP3 OH211679 9.936 10.708 4.736 0.2649 -0.2416 -0.1705 46927TIP3 H111680 9.881 10.768 4.686 1.3130 -0.7596 -2.0300 46927TIP3 H211681 9.892 10.623 4.727 0.0960 -0.2164 0.3842 46928TIP3 OH211682 0.673 5.633 13.089 -0.3556 0.3492 -0.1335 46928TIP3 H111683 0.644 5.562 13.031 -0.8591 -0.1428 0.7011 46928TIP3 H211684 0.654 5.713 13.040 0.8938 -0.0736 -1.4126 46929TIP3 OH211685 0.423 1.203 14.229 0.4985 0.9158 -0.2105 46929TIP3 H111686 0.449 1.134 14.291 1.4090 0.7719 -0.7197 46929TIP3 H211687 0.328 1.206 14.234 0.5429 0.7840 1.0575 46930TIP3 OH211688 9.266 10.315 2.552 -0.2184 0.1769 0.0152 46930TIP3 H111689 9.331 10.320 2.482 -2.4172 1.5411 -2.0768 46930TIP3 H211690 9.267 10.402 2.592 1.5062 -0.7852 2.2781 46931TIP3 OH211691 7.913 0.113 5.508 -0.4456 -0.4621 -0.1551 46931TIP3 H111692 7.895 0.207 5.503 1.6159 -0.0611 -0.8183 46931TIP3 H211693 7.887 0.079 5.422 -0.7594 -0.4187 -0.0783 46932TIP3 OH211694 9.037 11.179 0.291 0.0743 -0.1779 -0.0716 46932TIP3 H111695 8.992 11.116 0.236 0.3678 0.5754 -1.2190 46932TIP3 H211696 9.129 11.155 0.285 0.2839 0.7826 -1.1484 46933TIP3 OH211697 3.460 10.975 1.239 0.0041 -0.2646 -0.4325 46933TIP3 H111698 3.366 10.977 1.255 -0.6219 -0.8303 -3.4329 46933TIP3 H211699 3.489 11.065 1.254 -1.0697 0.0116 0.0781 46934TIP3 OH211700 0.890 6.300 2.282 0.4205 -0.2916 0.9518 46934TIP3 H111701 0.902 6.219 2.233 1.6310 -0.7416 1.9153 46934TIP3 H211702 0.801 6.295 2.316 0.0611 -0.6261 -0.0001 46935TIP3 OH211703 4.673 10.847 3.889 -0.0127 0.0653 -0.6142 46935TIP3 H111704 4.628 10.767 3.916 0.6811 -0.0754 0.1549 46935TIP3 H211705 4.638 10.865 3.802 -2.2437 0.4820 0.3039 46936TIP3 OH211706 10.594 5.025 4.936 0.3051 0.1121 0.1060 46936TIP3 H111707 10.633 5.110 4.917 1.5070 -0.4126 0.1261 46936TIP3 H211708 10.656 4.984 4.997 -0.3991 -0.6662 0.3116 46937TIP3 OH211709 1.874 11.590 4.208 0.0823 0.2124 -0.2493 46937TIP3 H111710 1.821 11.529 4.259 0.6984 -0.5271 -0.4737 46937TIP3 H211711 1.896 11.541 4.128 1.4782 0.3237 0.0343 46938TIP3 OH211712 1.453 10.394 14.035 -0.9876 0.3364 -0.4497 46938TIP3 H111713 1.448 10.298 14.035 -1.0444 0.3395 -0.6725 46938TIP3 H211714 1.535 10.413 13.988 -1.3852 0.4175 -1.1259 46939TIP3 OH211715 8.691 10.017 2.926 -0.2910 0.1945 -0.3290 46939TIP3 H111716 8.603 10.013 2.890 -0.0261 -0.6716 -0.9289 46939TIP3 H211717 8.679 10.029 3.020 -1.0832 -1.1642 -0.2334 46940TIP3 OH211718 4.800 3.178 9.669 -0.2005 -0.0546 0.5096 46940TIP3 H111719 4.744 3.119 9.721 0.9300 -1.7925 -0.1814 46940TIP3 H211720 4.822 3.128 9.591 -0.1906 1.7690 -0.7116 46941TIP3 OH211721 10.405 1.736 0.738 -0.2537 0.4373 0.1407 46941TIP3 H111722 10.380 1.826 0.718 -2.7276 -0.1248 0.4192 46941TIP3 H211723 10.468 1.745 0.810 -0.4797 1.9491 0.1949 46942TIP3 OH211724 9.997 2.120 10.919 -0.4844 0.2471 0.0033 46942TIP3 H111725 9.989 2.121 11.014 -1.6061 0.7437 -0.0790 46942TIP3 H211726 10.087 2.147 10.901 -0.0222 -0.6033 0.9309 46943TIP3 OH211727 6.148 7.433 14.066 0.3134 -0.1526 0.1777 46943TIP3 H111728 6.166 7.465 14.155 -0.2707 -1.1717 0.6810 46943TIP3 H211729 6.195 7.350 14.061 -1.9662 -1.5450 0.5811 46944TIP3 OH211730 10.396 7.968 14.299 -0.6182 0.1649 -0.3325 46944TIP3 H111731 10.303 7.991 14.307 -0.5252 0.3366 0.3437 46944TIP3 H211732 10.416 7.982 14.207 -1.9326 -2.4111 -1.1069 46945TIP3 OH211733 9.931 11.247 2.039 0.4615 0.4139 -0.2121 46945TIP3 H111734 9.899 11.204 1.959 -0.1949 -0.2503 0.3961 46945TIP3 H211735 9.871 11.320 2.052 -0.1176 -0.1429 0.2853 46946TIP3 OH211736 6.477 2.850 4.644 -0.3801 0.0795 -0.0997 46946TIP3 H111737 6.477 2.852 4.548 0.7670 1.9870 -0.1085 46946TIP3 H211738 6.512 2.764 4.666 1.2449 0.3396 -1.4422 46947TIP3 OH211739 10.345 6.282 1.928 0.0025 -0.4647 -0.1612 46947TIP3 H111740 10.321 6.201 1.883 0.0006 -0.3982 -0.2795 46947TIP3 H211741 10.439 6.272 1.945 0.0451 -0.4040 -0.3568 46948TIP3 OH211742 1.703 8.503 0.775 0.0491 0.1089 -0.0806 46948TIP3 H111743 1.713 8.488 0.869 -2.2940 -2.2611 -0.1022 46948TIP3 H211744 1.770 8.448 0.734 0.4615 0.4216 0.1699 46949TIP3 OH211745 1.047 4.813 1.533 0.1918 -0.3006 -0.2929 46949TIP3 H111746 1.007 4.778 1.453 0.8870 -0.9200 -0.3794 46949TIP3 H211747 1.110 4.877 1.503 -1.1185 1.1252 -0.1311 46950TIP3 OH211748 2.640 3.972 14.434 0.3011 -0.2617 -0.1643 46950TIP3 H111749 2.727 4.009 14.450 -0.1375 0.8083 -0.2099 46950TIP3 H211750 2.585 4.007 14.504 -0.2260 -0.4459 -0.4738 46951TIP3 OH211751 0.685 2.165 14.842 0.1719 -0.1074 0.2086 46951TIP3 H111752 0.623 2.185 14.771 -0.4279 -0.0907 0.7299 46951TIP3 H211753 0.669 2.233 14.907 1.1431 0.2281 0.0964 46952TIP3 OH211754 6.969 10.741 11.386 0.4818 -0.6075 -0.1301 46952TIP3 H111755 7.025 10.778 11.454 0.3818 -1.0135 0.1753 46952TIP3 H211756 6.993 10.649 11.382 0.4509 -0.5988 -0.6138 46953TIP3 OH211757 1.064 8.944 15.041 0.3240 0.7597 -0.2331 46953TIP3 H111758 1.040 8.943 15.134 -0.1585 -0.2090 -0.3558 46953TIP3 H211759 1.157 8.919 15.040 0.1181 -0.0326 -0.0600 46954TIP3 OH211760 11.153 3.380 4.006 0.0176 0.2728 0.0116 46954TIP3 H111761 11.166 3.445 4.074 1.2246 0.9593 -0.8364 46954TIP3 H211762 11.067 3.400 3.969 -0.0237 0.7880 0.3826 46955TIP3 OH211763 7.545 4.981 9.332 0.2572 0.1718 -0.4919 46955TIP3 H111764 7.626 5.004 9.378 0.5666 -0.6215 -0.6111 46955TIP3 H211765 7.516 4.900 9.375 -1.4065 1.3416 0.6873 46956TIP3 OH211766 1.339 9.262 15.449 -1.0445 -0.1140 0.7762 46956TIP3 H111767 1.344 9.167 15.453 -0.0215 -0.0986 0.2433 46956TIP3 H211768 1.345 9.291 0.079 -0.6677 -0.5329 0.8869 46957TIP3 OH211769 4.979 4.531 2.991 -0.1584 -0.2714 -0.7006 46957TIP3 H111770 4.940 4.543 3.077 -3.2054 -2.0495 -1.6934 46957TIP3 H211771 5.044 4.462 3.002 -0.7677 -0.7194 0.1041 46958TIP3 OH211772 6.010 12.114 12.401 -0.2820 -0.3443 -0.2271 46958TIP3 H111773 6.097 12.122 12.439 -0.4403 -0.7942 0.2408 46958TIP3 H211774 6.026 12.105 12.307 0.2025 -0.8429 -0.1028 46959TIP3 OH211775 12.022 9.455 9.861 -0.0221 -0.4267 -0.0051 46959TIP3 H111776 12.064 9.539 9.842 0.6971 -0.0465 2.8281 46959TIP3 H211777 11.930 9.468 9.839 0.3570 0.5618 -1.0791 46960TIP3 OH211778 9.437 9.174 10.129 -0.2596 -0.0003 -0.4281 46960TIP3 H111779 9.468 9.113 10.062 -0.9321 -0.1348 -0.6256 46960TIP3 H211780 9.356 9.134 10.162 -1.3261 1.3168 -1.3479 46961TIP3 OH211781 5.095 9.598 0.376 -0.2857 -0.2774 -0.5366 46961TIP3 H111782 5.091 9.640 0.462 -1.7419 1.2434 -1.2797 46961TIP3 H211783 5.179 9.552 0.376 0.4907 1.0172 1.0924 46962TIP3 OH211784 9.487 0.893 13.869 1.0659 0.0278 -0.4310 46962TIP3 H111785 9.546 0.879 13.944 -1.2013 1.5085 1.7844 46962TIP3 H211786 9.528 0.964 13.821 1.9402 -0.1009 0.0781 46963TIP3 OH211787 0.942 1.454 10.782 0.0839 -0.3012 0.8733 46963TIP3 H111788 0.992 1.426 10.706 0.2578 -1.5084 1.4152 46963TIP3 H211789 0.991 1.421 10.857 -0.9917 -0.6425 1.4450 46964TIP3 OH211790 3.349 3.281 4.284 0.0175 0.3006 -0.3218 46964TIP3 H111791 3.422 3.335 4.315 0.5733 -0.5329 -0.1330 46964TIP3 H211792 3.286 3.284 4.356 -0.1748 1.0784 -0.5121 46965TIP3 OH211793 12.036 9.663 1.798 0.3842 0.7324 0.0749 46965TIP3 H111794 11.968 9.628 1.739 0.0296 0.3346 0.7154 46965TIP3 H211795 11.996 9.740 1.837 0.6106 0.9788 -0.1756 46966TIP3 OH211796 10.965 4.307 11.274 0.2811 1.3248 0.0400 46966TIP3 H111797 10.892 4.349 11.319 -0.4422 -0.1126 0.2419 46966TIP3 H211798 10.966 4.348 11.187 -2.1897 -0.1321 -0.7760 46967TIP3 OH211799 1.727 10.410 1.782 -0.1910 0.1291 0.0822 46967TIP3 H111800 1.671 10.389 1.708 -0.9383 2.3045 -0.0332 46967TIP3 H211801 1.813 10.427 1.744 0.0199 -1.0194 0.0106 46968TIP3 OH211802 10.357 7.449 5.792 0.1638 -0.0050 0.1376 46968TIP3 H111803 10.365 7.362 5.753 -0.0142 -0.2585 0.6529 46968TIP3 H211804 10.356 7.509 5.718 1.9510 -0.3015 -0.1506 46969TIP3 OH211805 5.678 2.050 10.444 -0.2572 -0.0361 -0.2022 46969TIP3 H111806 5.631 2.082 10.368 0.2377 -0.1456 -0.5562 46969TIP3 H211807 5.631 2.088 10.519 0.9685 2.4717 -0.6074 46970TIP3 OH211808 10.634 1.366 10.650 -0.0093 0.2422 0.2977 46970TIP3 H111809 10.565 1.420 10.613 2.4671 2.1553 -1.8325 46970TIP3 H211810 10.662 1.413 10.729 1.1744 1.4203 -0.7774 46971TIP3 OH211811 6.645 0.444 3.083 0.2666 -0.4756 -0.3334 46971TIP3 H111812 6.639 0.377 3.015 0.7774 -1.7372 0.8182 46971TIP3 H211813 6.558 0.445 3.123 0.0205 0.1372 -0.8690 46972TIP3 OH211814 5.299 4.967 14.431 -0.0185 -0.1290 0.7013 46972TIP3 H111815 5.340 4.959 14.517 -0.2713 1.5356 1.0014 46972TIP3 H211816 5.246 4.887 14.422 -0.7619 0.1233 2.5170 46973TIP3 OH211817 3.164 5.259 13.453 -0.1363 0.5194 -0.0374 46973TIP3 H111818 3.154 5.179 13.402 0.7314 0.8909 -0.8196 46973TIP3 H211819 3.209 5.320 13.394 2.4525 0.4282 1.6615 46974TIP3 OH211820 3.050 4.106 1.443 0.6033 0.3874 -0.2389 46974TIP3 H111821 2.977 4.063 1.398 1.4085 -0.3773 -0.8643 46974TIP3 H211822 3.053 4.064 1.529 -1.5691 2.5551 0.9745 46975TIP3 OH211823 11.939 6.112 4.286 -0.4844 -0.3982 0.4631 46975TIP3 H111824 12.030 6.136 4.305 -0.8646 0.1631 1.6516 46975TIP3 H211825 11.901 6.090 4.371 -1.7155 0.2425 0.1036 46976TIP3 OH211826 0.385 2.126 15.238 0.3380 0.1560 0.3374 46976TIP3 H111827 0.359 2.157 15.151 0.3611 1.7521 0.8569 46976TIP3 H211828 0.479 2.113 15.231 0.8495 2.9788 0.8097 46977TIP3 OH211829 2.435 6.941 5.402 -0.4790 -0.4429 -0.2759 46977TIP3 H111830 2.412 7.027 5.439 0.4074 -0.9238 1.5277 46977TIP3 H211831 2.454 6.959 5.310 -1.4893 1.0805 -0.2323 46978TIP3 OH211832 10.734 9.652 4.663 -0.1483 0.1697 -0.0805 46978TIP3 H111833 10.739 9.637 4.568 -1.4536 -1.0630 0.0056 46978TIP3 H211834 10.654 9.608 4.690 -1.1054 2.5406 1.2503 46979TIP3 OH211835 8.200 10.213 9.935 0.0406 0.3552 0.1481 46979TIP3 H111836 8.235 10.235 10.021 -3.9540 -0.6359 2.2784 46979TIP3 H211837 8.139 10.285 9.915 -1.4078 -0.9247 -0.2670 46980TIP3 OH211838 2.392 9.864 14.220 0.2002 -0.1880 -0.3850 46980TIP3 H111839 2.479 9.840 14.188 0.7334 1.4810 -0.3149 46980TIP3 H211840 2.369 9.942 14.168 -1.1265 -0.4366 -0.1928 46981TIP3 OH211841 5.240 1.614 1.446 0.0037 0.0183 0.1918 46981TIP3 H111842 5.282 1.663 1.517 -1.3115 1.3137 0.1286 46981TIP3 H211843 5.252 1.522 1.470 -0.0398 0.4179 1.8673 46982TIP3 OH211844 0.160 4.632 11.423 -0.1096 0.0331 -0.1251 46982TIP3 H111845 0.105 4.554 11.430 -0.5775 0.1817 -1.7796 46982TIP3 H211846 0.099 4.705 11.427 -0.1495 0.1903 -2.3763 46983TIP3 OH211847 11.170 5.675 4.334 0.3197 -0.2073 0.0035 46983TIP3 H111848 11.179 5.679 4.239 -1.3821 -3.6231 -0.4378 46983TIP3 H211849 11.104 5.742 4.354 1.5721 1.3946 -0.9807 46984TIP3 OH211850 8.621 7.045 13.892 -0.4670 -0.0359 -0.1441 46984TIP3 H111851 8.615 6.956 13.858 -0.1433 -0.1584 0.1125 46984TIP3 H211852 8.640 7.034 13.985 3.6039 0.2546 -0.7741 46985TIP3 OH211853 1.378 11.484 4.827 -0.2683 0.1649 0.4675 46985TIP3 H111854 1.430 11.560 4.853 0.8462 -0.2109 -0.5599 46985TIP3 H211855 1.371 11.431 4.906 0.8785 0.2572 0.6436 46986TIP3 OH211856 0.649 5.556 4.424 -0.1440 0.2238 0.1701 46986TIP3 H111857 0.653 5.652 4.426 -0.1728 0.2109 0.9363 46986TIP3 H211858 0.564 5.537 4.383 -0.1689 0.5222 0.0786 46987TIP3 OH211859 2.145 11.344 3.881 0.4861 0.3867 -0.0937 46987TIP3 H111860 2.075 11.279 3.888 0.4281 0.4447 -0.1354 46987TIP3 H211861 2.225 11.295 3.901 0.3174 0.5729 1.1296 46988TIP3 OH211862 2.969 8.505 2.828 0.1021 0.1695 0.7930 46988TIP3 H111863 2.967 8.585 2.880 1.3655 1.0766 -0.4699 46988TIP3 H211864 3.035 8.522 2.761 1.1151 -2.3031 1.0722 46989TIP3 OH211865 1.707 6.072 10.611 0.1148 0.3547 0.2741 46989TIP3 H111866 1.776 6.042 10.552 -0.5531 -0.6696 -0.0104 46989TIP3 H211867 1.626 6.065 10.560 -0.8437 -2.9158 1.9814 46990TIP3 OH211868 2.147 6.925 1.791 -0.3918 0.1049 0.9378 46990TIP3 H111869 2.122 6.847 1.741 0.3045 -0.3950 1.3517 46990TIP3 H211870 2.226 6.957 1.748 -0.7549 0.6788 0.6799 46991TIP3 OH211871 6.469 3.869 3.894 0.4771 0.0899 -0.4699 46991TIP3 H111872 6.414 3.790 3.890 1.0412 -0.2709 -1.6617 46991TIP3 H211873 6.407 3.942 3.886 0.0538 -0.2766 -0.5891 46992TIP3 OH211874 1.920 11.963 12.454 -0.0811 0.4741 -0.2048 46992TIP3 H111875 2.003 11.973 12.500 0.2482 -2.0845 -0.1176 46992TIP3 H211876 1.887 11.877 12.482 -1.8234 0.5923 -1.6926 46993TIP3 OH211877 9.835 11.766 0.865 0.6610 -0.1813 0.2613 46993TIP3 H111878 9.817 11.829 0.935 -1.1354 0.2349 -0.5240 46993TIP3 H211879 9.926 11.783 0.841 0.7477 0.9147 1.2558 46994TIP3 OH211880 4.142 7.756 1.562 0.7231 0.1831 0.1453 46994TIP3 H111881 4.168 7.816 1.491 0.5310 1.1665 0.8834 46994TIP3 H211882 4.171 7.670 1.532 1.9897 0.7877 -0.4784 46995TIP3 OH211883 9.656 7.625 3.768 0.0712 -0.2617 -0.3890 46995TIP3 H111884 9.750 7.640 3.780 -0.1455 -0.1576 1.6592 46995TIP3 H211885 9.651 7.555 3.703 1.6419 -1.0064 0.2223 46996TIP3 OH211886 11.047 2.047 4.575 0.5017 -0.1036 -0.1546 46996TIP3 H111887 10.965 2.096 4.582 -0.5951 -1.9609 1.0232 46996TIP3 H211888 11.079 2.041 4.666 2.5583 1.4549 -0.6803 46997TIP3 OH211889 2.148 11.070 4.417 -0.2410 0.4542 -0.5421 46997TIP3 H111890 2.207 11.052 4.490 0.6287 0.6393 -1.1777 46997TIP3 H211891 2.093 11.142 4.447 -0.1481 0.2749 0.0665 46998TIP3 OH211892 0.062 11.307 14.943 0.1763 -0.3879 -0.2590 46998TIP3 H111893 0.128 11.246 14.910 -0.0426 -1.7124 1.5910 46998TIP3 H211894 12.105 11.280 14.900 0.3350 -0.4855 -0.5019 46999TIP3 OH211895 5.963 2.219 2.759 0.3941 0.1495 -0.1157 46999TIP3 H111896 5.935 2.284 2.695 -0.0837 0.4907 0.4271 46999TIP3 H211897 6.054 2.201 2.736 0.1998 0.1868 -0.9488 47000TIP3 OH211898 3.160 1.363 10.191 0.1497 0.1298 -0.1309 47000TIP3 H111899 3.157 1.416 10.271 0.3474 -0.4964 0.3045 47000TIP3 H211900 3.252 1.336 10.184 -0.3335 -1.9959 0.9057 47001TIP3 OH211901 9.804 8.136 3.474 0.0280 0.0469 0.0839 47001TIP3 H111902 9.816 8.227 3.501 -0.2196 -0.0107 0.3851 47001TIP3 H211903 9.875 8.120 3.412 0.0732 0.4460 0.0311 47002TIP3 OH211904 1.645 1.254 13.247 0.6082 0.2793 0.3691 47002TIP3 H111905 1.556 1.239 13.278 -1.3421 1.1631 -4.0001 47002TIP3 H211906 1.677 1.168 13.221 1.8455 -0.2943 3.3177 47003TIP3 OH211907 0.251 4.518 10.189 -0.4806 0.6942 0.1416 47003TIP3 H111908 0.323 4.476 10.236 -0.4369 1.3819 0.7019 47003TIP3 H211909 0.246 4.470 10.106 -0.4142 -0.3952 0.7401 47004TIP3 OH211910 6.761 4.448 3.873 0.0813 -0.4377 -0.0757 47004TIP3 H111911 6.686 4.409 3.828 0.5806 -0.9756 -0.4645 47004TIP3 H211912 6.772 4.534 3.833 -1.9930 0.8266 1.8481 47005TIP3 OH211913 9.748 9.497 11.477 -0.3116 0.3109 0.5785 47005TIP3 H111914 9.803 9.466 11.406 0.2288 -0.9368 1.5062 47005TIP3 H211915 9.774 9.445 11.553 -0.7827 1.6846 1.7372 47006TIP3 OH211916 9.600 2.248 2.912 -0.2379 0.2829 0.1911 47006TIP3 H111917 9.675 2.298 2.942 0.0447 -0.4395 0.7097 47006TIP3 H211918 9.636 2.182 2.853 -0.5201 0.2325 0.0713 47007TIP3 OH211919 5.026 1.670 9.400 0.0928 -0.1857 0.0338 47007TIP3 H111920 4.981 1.604 9.349 1.4260 0.1936 -1.7484 47007TIP3 H211921 4.976 1.750 9.386 -0.2537 -0.3461 0.3553 47008TIP3 OH211922 10.682 7.072 11.333 0.6350 0.6726 0.1604 47008TIP3 H111923 10.611 7.051 11.273 0.2441 -2.4535 1.5275 47008TIP3 H211924 10.742 7.127 11.282 -1.3262 0.9956 -1.9320 47009TIP3 OH211925 6.980 4.399 2.903 -0.3253 -0.2191 -0.5017 47009TIP3 H111926 6.990 4.357 2.988 0.7074 3.3767 1.3671 47009TIP3 H211927 6.890 4.378 2.876 -0.1031 -2.8846 0.5173 47010TIP3 OH211928 9.534 6.594 13.355 0.3320 -0.1480 -0.4063 47010TIP3 H111929 9.552 6.638 13.438 -0.3610 -0.7133 0.0560 47010TIP3 H211930 9.442 6.615 13.336 1.0134 1.6221 -2.0559 47011TIP3 OH211931 8.121 6.284 13.777 0.2236 -0.3852 0.3408 47011TIP3 H111932 8.124 6.253 13.868 -0.7426 0.5284 0.7063 47011TIP3 H211933 8.095 6.207 13.726 0.0086 -0.7156 0.9383 47012TIP3 OH211934 7.770 0.319 14.429 -0.4738 -0.3380 -0.2761 47012TIP3 H111935 7.783 0.270 14.348 -0.9830 0.2659 -0.7294 47012TIP3 H211936 7.755 0.252 14.496 -0.7668 -0.8109 -0.8135 47013TIP3 OH211937 11.891 7.066 9.598 -0.2688 -0.2184 -0.0696 47013TIP3 H111938 11.919 7.017 9.675 0.1123 -0.7891 -0.5559 47013TIP3 H211939 11.881 6.999 9.530 0.8648 0.4318 -0.9164 47014TIP3 OH211940 0.959 6.287 5.786 -0.2193 -0.8841 -0.4160 47014TIP3 H111941 0.931 6.247 5.704 -0.4010 -1.2322 -0.1825 47014TIP3 H211942 0.925 6.230 5.854 -2.8600 1.0741 0.0449 47015TIP3 OH211943 0.004 11.829 2.450 -0.3162 0.0755 0.8035 47015TIP3 H111944 12.081 11.803 2.530 1.5113 0.5931 2.1158 47015TIP3 H211945 12.114 11.924 2.445 -2.4580 -0.2314 -0.9517 47016TIP3 OH211946 1.423 0.103 4.119 0.2651 -0.3454 0.1297 47016TIP3 H111947 1.417 0.016 4.079 1.7419 -0.6820 0.6136 47016TIP3 H211948 1.459 0.088 4.206 -0.0468 0.6995 0.4603 47017TIP3 OH211949 7.890 10.603 12.563 0.1344 -0.0676 -0.0495 47017TIP3 H111950 7.796 10.608 12.581 0.0066 0.4099 -0.8143 47017TIP3 H211951 7.926 10.684 12.598 0.2701 -0.2669 0.2768 47018TIP3 OH211952 9.544 4.611 5.048 -0.1458 0.6243 0.9018 47018TIP3 H111953 9.565 4.576 5.135 0.9866 2.1173 1.2630 47018TIP3 H211954 9.515 4.701 5.065 2.0570 1.6617 -0.3905 47019TIP3 OH211955 7.049 10.925 0.339 0.2493 0.0874 -0.1088 47019TIP3 H111956 6.995 10.922 0.260 0.1077 -1.7143 0.0198 47019TIP3 H211957 7.074 10.834 0.355 0.8919 0.5075 1.5088 47020TIP3 OH211958 0.779 0.213 5.309 -0.3247 0.2846 0.2132 47020TIP3 H111959 0.690 0.221 5.274 -0.5595 1.8192 1.0837 47020TIP3 H211960 0.793 0.118 5.316 -2.6553 -0.0447 1.8753 47021TIP3 OH211961 5.502 10.584 12.646 0.2071 -0.2756 -0.1415 47021TIP3 H111962 5.548 10.668 12.642 0.2585 -0.3156 -0.3829 47021TIP3 H211963 5.471 10.578 12.736 -1.0456 0.6703 -0.4877 47022TIP3 OH211964 11.064 1.626 15.074 -0.2471 -0.0412 0.4800 47022TIP3 H111965 11.083 1.593 14.986 0.3846 0.8970 0.2482 47022TIP3 H211966 11.142 1.603 15.125 0.4281 1.4654 0.1936 47023TIP3 OH211967 10.060 8.719 14.291 0.0981 0.0873 0.3725 47023TIP3 H111968 10.055 8.742 14.383 0.9737 -0.1024 0.4773 47023TIP3 H211969 10.140 8.667 14.283 1.1003 1.6929 -0.8175 47024TIP3 OH211970 6.556 1.114 0.536 0.0192 -0.1980 0.0321 47024TIP3 H111971 6.591 1.146 0.453 0.2864 -1.5809 -0.4236 47024TIP3 H211972 6.468 1.152 0.542 0.0517 0.0334 -0.8097 47025TIP3 OH211973 7.979 1.790 13.989 0.4760 -0.2542 0.0206 47025TIP3 H111974 7.917 1.803 14.061 1.0662 -0.5765 0.5964 47025TIP3 H211975 7.997 1.879 13.957 -1.1480 -0.2253 -0.9196 47026TIP3 OH211976 6.511 10.493 0.365 0.0845 -0.3025 -0.2828 47026TIP3 H111977 6.458 10.426 0.410 -0.5752 0.5186 0.1943 47026TIP3 H211978 6.602 10.467 0.383 -0.1638 -0.7578 0.3669 47027TIP3 OH211979 1.165 7.303 11.776 -0.7569 0.1187 -0.2770 47027TIP3 H111980 1.129 7.390 11.788 0.2044 0.7581 -1.7573 47027TIP3 H211981 1.114 7.265 11.704 0.8199 0.6833 -1.7624 47028TIP3 OH211982 9.561 0.023 2.119 0.2715 0.3001 0.0901 47028TIP3 H111983 9.579 12.057 2.149 -1.4241 0.3909 1.5565 47028TIP3 H211984 9.524 0.011 2.031 -0.8870 -0.5531 0.6633 47029TIP3 OH211985 3.101 1.220 4.813 0.3443 0.4340 -0.3885 47029TIP3 H111986 3.144 1.142 4.778 -0.6207 0.3580 -1.4750 47029TIP3 H211987 3.029 1.185 4.866 -0.7854 0.5377 -1.7743 47030TIP3 OH211988 3.366 8.220 12.700 -0.1610 -0.7558 -0.1247 47030TIP3 H111989 3.443 8.271 12.723 -1.1783 0.8984 -0.2518 47030TIP3 H211990 3.311 8.223 12.778 -1.2822 0.4152 -0.9163 47031TIP3 OH211991 6.908 3.942 0.307 0.2722 -0.4028 -0.0510 47031TIP3 H111992 6.903 3.997 0.229 -0.4815 1.5212 1.2929 47031TIP3 H211993 7.000 3.944 0.331 0.2103 0.5468 0.1492 47032TIP3 OH211994 1.364 8.124 3.962 0.9774 0.2602 0.1682 47032TIP3 H111995 1.414 8.050 3.930 -0.0171 -0.3773 0.0586 47032TIP3 H211996 1.390 8.133 4.053 1.2359 -0.1003 0.1312 47033TIP3 OH211997 0.581 1.024 11.327 0.4189 0.5521 -0.1263 47033TIP3 H111998 0.598 1.100 11.382 0.3501 -0.0715 0.7896 47033TIP3 H211999 0.485 1.018 11.324 0.3941 -0.5115 1.3169 47034TIP3 OH212000 3.459 6.576 11.617 -0.0016 -0.0426 -0.8131 47034TIP3 H112001 3.445 6.628 11.538 2.8021 0.6504 -0.9594 47034TIP3 H212002 3.429 6.632 11.688 -0.4159 0.2701 -1.2249 47035TIP3 OH212003 4.137 5.082 5.208 0.0132 -0.1929 -0.2673 47035TIP3 H112004 4.175 5.009 5.158 0.5737 0.5480 -0.9501 47035TIP3 H212005 4.181 5.160 5.173 -1.4338 0.5977 -0.3983 47036TIP3 OH212006 10.748 11.558 13.906 0.2617 0.4273 -0.0872 47036TIP3 H112007 10.661 11.579 13.940 -0.2214 -0.6144 -0.6208 47036TIP3 H212008 10.781 11.641 13.871 -0.6676 0.7581 -0.2116 47037TIP3 OH212009 3.137 4.166 14.399 -0.0935 -0.0182 -0.7426 47037TIP3 H112010 3.210 4.175 14.460 -0.7624 -1.2505 0.3022 47037TIP3 H212011 3.101 4.254 14.391 0.4342 0.2835 0.1168 47038TIP3 OH212012 3.308 3.919 11.580 0.4660 0.1574 -0.2934 47038TIP3 H112013 3.366 3.912 11.656 0.3490 -0.7345 -0.2754 47038TIP3 H212014 3.367 3.936 11.507 0.5496 1.4021 0.0272 47039TIP3 OH212015 9.570 5.351 10.828 0.2905 -0.0684 0.0635 47039TIP3 H112016 9.605 5.293 10.760 0.1488 1.3078 -1.2347 47039TIP3 H212017 9.625 5.429 10.822 -1.0195 0.8773 0.1259 47040TIP3 OH212018 3.951 1.622 2.470 0.0227 -0.5220 -0.4755 47040TIP3 H112019 4.004 1.573 2.532 3.2640 1.5985 -1.3467 47040TIP3 H212020 3.938 1.561 2.397 0.6581 -1.3249 0.0606 47041TIP3 OH212021 11.090 6.735 13.404 -0.7639 0.3031 0.1159 47041TIP3 H112022 11.036 6.729 13.483 -0.4942 -1.3366 0.2175 47041TIP3 H212023 11.027 6.731 13.332 -0.8434 -1.7825 0.2311 47042TIP3 OH212024 10.280 4.661 2.434 -0.6218 -0.6052 -0.5002 47042TIP3 H112025 10.304 4.570 2.416 -1.1711 -1.0802 0.9688 47042TIP3 H212026 10.188 4.656 2.460 0.6141 -0.5698 5.1874 47043TIP3 OH212027 1.619 10.814 13.114 0.1644 0.8057 -0.8184 47043TIP3 H112028 1.601 10.907 13.096 -0.9731 0.8730 0.5421 47043TIP3 H212029 1.548 10.786 13.172 0.4295 -0.9619 -1.2809 47044TIP3 OH212030 11.712 11.538 9.715 0.3701 0.1406 0.4959 47044TIP3 H112031 11.774 11.574 9.651 -0.1416 -1.1724 -0.7959 47044TIP3 H212032 11.766 11.487 9.775 0.8095 1.0245 0.8631 47045TIP3 OH212033 8.600 4.552 2.828 -0.2301 -0.1045 0.1347 47045TIP3 H112034 8.507 4.556 2.849 -0.0697 0.5708 0.7799 47045TIP3 H212035 8.614 4.624 2.766 -0.0104 0.2672 0.6060 47046TIP3 OH212036 4.684 3.190 14.772 0.3375 -0.1784 0.2150 47046TIP3 H112037 4.642 3.265 14.813 1.7640 1.4563 -1.1668 47046TIP3 H212038 4.775 3.194 14.801 0.7103 -0.6521 -0.8392 47047TIP3 OH212039 4.727 5.791 0.442 0.1935 0.3158 0.2481 47047TIP3 H112040 4.758 5.822 0.357 2.8584 0.4057 1.1534 47047TIP3 H212041 4.725 5.695 0.433 -1.4271 0.3810 -0.4535 47048TIP3 OH212042 3.423 11.165 14.133 0.5884 -0.0874 -0.0429 47048TIP3 H112043 3.462 11.103 14.071 0.3190 0.0040 -0.3049 47048TIP3 H212044 3.432 11.122 14.218 0.1538 -0.6196 -0.2543 47049TIP3 OH212045 5.931 2.473 9.505 -0.3780 -0.1635 -0.0276 47049TIP3 H112046 6.001 2.431 9.455 -1.3091 0.1457 -1.6812 47049TIP3 H212047 5.870 2.505 9.438 -0.2791 2.8472 1.1549 47050TIP3 OH212048 2.785 3.607 15.419 0.3123 -0.7381 0.1461 47050TIP3 H112049 2.837 3.546 15.367 0.7905 -0.4510 0.2821 47050TIP3 H212050 2.827 3.692 15.408 0.4468 -0.6739 1.0203 47051TIP3 OH212051 7.249 3.230 3.383 0.1083 0.2191 0.5232 47051TIP3 H112052 7.158 3.236 3.414 -0.0435 -0.5701 0.2634 47051TIP3 H212053 7.302 3.259 3.457 -0.3146 -0.2967 1.0339 47052TIP3 OH212054 3.070 6.519 1.253 0.4434 0.0466 0.4756 47052TIP3 H112055 3.033 6.434 1.275 0.2818 0.1723 0.6905 47052TIP3 H212056 2.998 6.568 1.212 0.4587 0.1796 0.6080 47053TIP3 OH212057 11.816 10.038 9.666 0.3365 -0.7937 0.0711 47053TIP3 H112058 11.895 9.998 9.630 1.1573 1.0559 -0.3415 47053TIP3 H212059 11.799 10.113 9.609 -1.0980 -0.5486 0.7832 47054TIP3 OH212060 7.861 6.645 4.672 -0.0371 -0.5119 -0.0641 47054TIP3 H112061 7.788 6.587 4.690 0.1293 -1.1938 -1.4972 47054TIP3 H212062 7.847 6.720 4.730 -1.7498 -0.7271 -0.1644 47055TIP3 OH212063 4.505 5.813 11.438 -0.4406 -0.3750 0.0937 47055TIP3 H112064 4.437 5.875 11.465 -0.5566 -0.4778 0.0383 47055TIP3 H212065 4.459 5.730 11.428 -0.0549 -0.7868 1.4908 47056TIP3 OH212066 11.110 1.119 12.942 0.2158 0.5458 0.1927 47056TIP3 H112067 11.159 1.089 12.866 0.4228 0.5124 0.3382 47056TIP3 H212068 11.025 1.075 12.935 0.3904 0.1992 0.2132 47057TIP3 OH212069 4.522 2.996 13.455 0.3398 0.1222 -0.1530 47057TIP3 H112070 4.428 3.002 13.435 0.2170 -0.0118 0.3738 47057TIP3 H212071 4.561 3.072 13.412 0.0469 -0.0333 -0.7010 47058TIP3 OH212072 10.934 5.029 11.677 -0.5825 -0.0091 0.2218 47058TIP3 H112073 10.869 4.959 11.686 -0.0774 -0.3494 1.5043 47058TIP3 H212074 11.016 4.988 11.705 0.4427 0.0949 -2.3632 47059TIP3 OH212075 5.407 9.444 12.138 0.0434 0.2125 0.3015 47059TIP3 H112076 5.381 9.531 12.168 -2.1177 -0.5852 0.9104 47059TIP3 H212077 5.379 9.441 12.046 0.5818 0.3226 0.1300 47060TIP3 OH212078 3.147 1.284 3.428 -0.8986 0.7817 0.8215 47060TIP3 H112079 3.073 1.226 3.443 -0.5414 0.3515 0.9492 47060TIP3 H212080 3.200 1.240 3.362 -0.7662 1.0937 0.7144 47061TIP3 OH212081 5.556 9.071 0.188 -0.0933 0.0012 0.4395 47061TIP3 H112082 5.607 9.096 0.265 -0.3129 1.9263 -0.0023 47061TIP3 H212083 5.481 9.023 0.223 0.6271 -0.5463 1.2756 47062TIP3 OH212084 12.078 6.074 5.707 -0.7011 0.1124 0.0040 47062TIP3 H112085 12.119 6.134 5.645 -0.1961 0.2731 0.4776 47062TIP3 H212086 12.005 6.036 5.660 0.9235 -1.3982 -1.4219 47063TIP3 OH212087 6.399 4.388 13.125 0.7153 -0.1517 0.5757 47063TIP3 H112088 6.464 4.356 13.187 0.1876 -1.0049 0.7065 47063TIP3 H212089 6.449 4.412 13.047 1.0960 -1.6507 0.3384 47064TIP3 OH212090 4.563 6.639 13.490 -0.1555 -0.0418 0.2412 47064TIP3 H112091 4.510 6.587 13.550 0.1365 -1.9973 -1.0931 47064TIP3 H212092 4.568 6.586 13.411 -0.7662 2.5440 -1.6723 47065TIP3 OH212093 0.886 11.603 3.767 -0.0450 -0.3863 -0.4741 47065TIP3 H112094 0.870 11.656 3.845 -1.9619 1.6488 -2.1216 47065TIP3 H212095 0.974 11.628 3.739 -0.0246 0.2045 0.0862 47066TIP3 OH212096 5.757 4.700 14.731 -0.0433 -1.0320 0.1448 47066TIP3 H112097 5.776 4.794 14.741 -2.6733 -0.4702 0.5614 47066TIP3 H212098 5.843 4.658 14.736 1.1457 1.2760 0.7867 47067TIP3 OH212099 7.845 1.955 0.038 0.5214 0.3940 0.2658 47067TIP3 H112100 7.876 1.866 0.023 2.9721 1.2502 -0.1054 47067TIP3 H212101 7.827 1.958 0.132 0.2834 -0.5166 0.2588 47068TIP3 OH212102 3.059 2.427 11.180 -0.3550 -0.1362 -0.8305 47068TIP3 H112103 3.018 2.493 11.123 0.9833 1.3116 -0.1844 47068TIP3 H212104 3.141 2.407 11.136 -1.5678 -2.9281 -2.0535 47069TIP3 OH212105 4.811 10.357 4.437 0.0167 -0.1118 -0.6205 47069TIP3 H112106 4.727 10.315 4.417 0.1667 -0.9341 0.4071 47069TIP3 H212107 4.860 10.291 4.487 0.5999 0.9861 0.3068 47070TIP3 OH212108 7.589 10.930 1.834 0.6192 0.3270 0.1452 47070TIP3 H112109 7.671 10.926 1.885 0.8819 -0.1569 -0.3039 47070TIP3 H212110 7.542 10.851 1.860 1.4173 -0.7088 -1.4525 47071TIP3 OH212111 0.471 11.185 2.019 0.6507 0.0491 0.1115 47071TIP3 H112112 0.555 11.153 1.986 0.5849 -1.5395 1.3856 47071TIP3 H212113 0.432 11.110 2.063 -0.4483 1.3545 1.4622 47072TIP3 OH212114 12.110 10.186 13.958 -0.6420 -0.0176 0.2207 47072TIP3 H112115 0.046 10.123 13.999 -0.5675 -1.3737 -1.8519 47072TIP3 H212116 0.036 10.268 13.956 -0.2927 -0.1543 1.8922 47073TIP3 OH212117 5.555 2.128 3.623 0.5598 -0.2328 -0.0037 47073TIP3 H112118 5.623 2.195 3.633 -1.1829 2.1795 -2.6183 47073TIP3 H212119 5.563 2.098 3.532 -2.3101 0.8577 -0.7508 47074TIP3 OH212120 9.875 4.257 5.824 -0.3908 -0.2652 -1.0632 47074TIP3 H112121 9.834 4.330 5.870 -1.3748 0.0351 -2.3580 47074TIP3 H212122 9.961 4.290 5.799 0.2706 -0.5209 0.7243 47075TIP3 OH212123 3.917 4.526 4.203 0.1093 -0.2268 0.2761 47075TIP3 H112124 3.995 4.493 4.247 1.6636 0.1628 -2.0040 47075TIP3 H212125 3.852 4.456 4.214 1.8394 -2.0527 -0.4947 47076TIP3 OH212126 6.909 6.828 12.279 0.0814 -0.0459 0.6323 47076TIP3 H112127 7.002 6.851 12.278 0.4059 -1.1958 1.7138 47076TIP3 H212128 6.866 6.902 12.320 0.5140 0.4812 0.1600 47077TIP3 OH212129 0.586 7.530 10.239 0.0676 -0.0857 0.6346 47077TIP3 H112130 0.618 7.441 10.250 1.1376 0.1933 -0.0360 47077TIP3 H212131 0.584 7.567 10.327 0.5769 -0.4662 0.8094 47078TIP3 OH212132 0.544 4.566 11.020 0.3086 -0.2630 0.4075 47078TIP3 H112133 0.516 4.560 10.929 -3.3780 -1.1386 1.4281 47078TIP3 H212134 0.599 4.489 11.033 0.5036 -0.3825 -0.9608 47079TIP3 OH212135 2.716 5.773 15.315 -0.0068 -0.2833 -0.4619 47079TIP3 H112136 2.774 5.814 15.379 -1.0108 1.9087 -0.8825 47079TIP3 H212137 2.639 5.748 15.365 0.0788 -0.5141 -0.4429 47080TIP3 OH212138 10.993 1.664 5.675 0.1457 -0.4569 -0.2430 47080TIP3 H112139 10.951 1.737 5.722 1.2107 0.0586 -0.0732 47080TIP3 H212140 10.999 1.594 5.739 0.1883 -0.2848 -0.0576 47081TIP3 OH212141 6.922 1.625 11.967 0.2111 -0.4017 -0.3325 47081TIP3 H112142 6.827 1.639 11.965 0.1937 0.2389 1.7597 47081TIP3 H212143 6.932 1.540 12.010 0.5740 0.5346 1.5298 47082TIP3 OH212144 1.848 2.139 15.432 0.1204 0.6111 0.0279 47082TIP3 H112145 1.823 2.146 0.063 -0.2431 0.3628 -0.0515 47082TIP3 H212146 1.940 2.110 15.434 0.8610 2.7765 0.3391 47083TIP3 OH212147 3.678 0.214 11.430 0.1319 -0.1922 0.0811 47083TIP3 H112148 3.717 0.134 11.394 -0.7207 -1.7636 2.4351 47083TIP3 H212149 3.626 0.185 11.505 0.3700 2.6673 1.5077 47084TIP3 OH212150 6.606 5.837 5.044 -0.5422 0.2190 0.6813 47084TIP3 H112151 6.641 5.749 5.061 -0.0681 0.3808 0.5323 47084TIP3 H212152 6.682 5.894 5.047 -0.6645 0.4632 -0.4700 47085TIP3 OH212153 8.466 11.412 15.333 -0.4219 -0.0096 0.4760 47085TIP3 H112154 8.520 11.439 15.260 0.5575 -0.1497 1.1211 47085TIP3 H212155 8.455 11.491 15.386 0.1085 -0.2273 0.9237 47086TIP3 OH212156 11.408 4.880 14.181 -0.8315 0.3102 0.0555 47086TIP3 H112157 11.443 4.803 14.137 -0.1433 0.3393 0.5482 47086TIP3 H212158 11.463 4.892 14.258 -0.9021 1.3233 -0.0360 47087TIP3 OH212159 5.033 2.220 1.497 0.1831 0.1087 0.3075 47087TIP3 H112160 5.016 2.179 1.413 -1.2076 -0.8406 1.0075 47087TIP3 H212161 5.124 2.198 1.517 0.7366 0.9115 -1.2180 47088TIP3 OH212162 8.756 11.182 15.262 0.4079 0.2826 -0.5765 47088TIP3 H112163 8.767 11.238 15.339 2.5144 -0.9788 0.1212 47088TIP3 H212164 8.781 11.094 15.292 -0.6096 -0.6309 -2.2144 47089TIP3 OH212165 2.153 0.263 6.468 0.2450 0.1790 0.3832 47089TIP3 H112166 2.064 0.270 6.435 1.4661 1.1619 -3.1334 47089TIP3 H212167 2.193 0.192 6.417 2.7168 2.8418 -1.7492 47090TIP3 OH212168 5.679 5.694 12.757 0.3346 -0.1276 0.2296 47090TIP3 H112169 5.629 5.665 12.833 0.0429 0.4541 0.2635 47090TIP3 H212170 5.723 5.615 12.726 -2.0414 -1.1038 -0.9027 47091TIP3 OH212171 11.047 6.944 12.925 -0.0190 -0.4999 0.2371 47091TIP3 H112172 10.987 7.001 12.973 1.2868 0.1791 1.1005 47091TIP3 H212173 10.994 6.911 12.852 -0.9397 1.5124 -0.0821 47092TIP3 OH212174 3.335 0.826 3.261 -0.2289 0.3608 -0.2071 47092TIP3 H112175 3.413 0.775 3.282 -0.0352 0.6357 -0.2528 47092TIP3 H212176 3.276 0.764 3.220 0.0863 0.2181 -0.4472 47093TIP3 OH212177 4.304 1.399 12.944 0.2636 -0.2953 -0.4206 47093TIP3 H112178 4.308 1.419 12.850 -0.9691 -1.5048 -0.7622 47093TIP3 H212179 4.324 1.482 12.987 -2.8329 1.3056 -1.7434 47094TIP3 OH212180 0.512 8.605 14.554 -0.2938 -0.1825 -0.0204 47094TIP3 H112181 0.462 8.592 14.473 0.1519 -0.0982 -0.3129 47094TIP3 H212182 0.600 8.627 14.524 -0.4833 1.3477 0.4706 47095TIP3 OH212183 5.869 0.604 13.113 0.0309 -0.3340 0.3878 47095TIP3 H112184 5.859 0.516 13.078 0.7993 -0.4063 0.3389 47095TIP3 H212185 5.863 0.661 13.036 -2.6386 -0.1387 0.6305 47096TIP3 OH212186 5.109 5.352 12.950 -0.7571 -0.1705 0.0374 47096TIP3 H112187 5.043 5.392 12.894 0.3483 1.1644 -0.3689 47096TIP3 H212188 5.127 5.267 12.910 -0.7895 0.2997 -1.0036 47097TIP3 OH212189 10.137 3.610 0.456 0.2080 0.1948 0.2785 47097TIP3 H112190 10.166 3.524 0.487 0.2795 0.6647 1.5593 47097TIP3 H212191 10.052 3.593 0.415 -0.5166 -0.2783 1.8907 47098TIP3 OH212192 6.646 9.062 11.574 -0.3570 -0.4460 -0.0419 47098TIP3 H112193 6.555 9.071 11.547 -0.1102 -1.2708 -1.2123 47098TIP3 H212194 6.642 9.041 11.668 -1.3512 -0.2824 -0.0398 47099TIP3 OH212195 12.106 2.598 15.174 -0.2401 -0.2906 0.6642 47099TIP3 H112196 12.072 2.516 15.137 -0.6409 0.7738 -1.5129 47099TIP3 H212197 0.071 2.604 15.140 0.3569 -0.5234 2.0957 47100TIP3 OH212198 10.401 5.440 4.224 0.2133 0.4782 0.0070 47100TIP3 H112199 10.393 5.391 4.143 -0.1784 -0.3679 0.5328 47100TIP3 H212200 10.475 5.400 4.270 -0.7509 -0.3760 0.9051 47101TIP3 OH212201 5.425 3.774 5.087 -0.1117 0.2610 0.2716 47101TIP3 H112202 5.461 3.732 5.009 2.0532 1.7466 0.3875 47101TIP3 H212203 5.481 3.743 5.159 -1.1572 0.0532 1.0230 47102TIP3 OH212204 6.951 3.021 0.203 -0.0648 -0.6168 -0.0723 47102TIP3 H112205 6.918 3.092 0.148 0.5455 1.0714 1.6152 47102TIP3 H212206 7.011 2.973 0.146 -0.7605 -0.0025 -1.3693 47103TIP3 OH212207 2.832 11.333 14.891 -0.8816 -0.2643 -0.7857 47103TIP3 H112208 2.836 11.378 14.975 -1.8172 0.7407 -1.2535 47103TIP3 H212209 2.922 11.310 14.871 -0.6893 -0.8122 0.6400 47104TIP3 OH212210 7.831 0.358 12.975 -0.6359 0.3272 -0.0640 47104TIP3 H112211 7.908 0.358 13.031 0.5557 -1.7324 -1.5587 47104TIP3 H212212 7.858 0.403 12.896 -1.8599 1.9699 0.4103 47105TIP3 OH212213 2.537 2.682 12.269 -0.4703 -0.1270 -0.6240 47105TIP3 H112214 2.489 2.748 12.319 -1.0382 -0.0071 -1.3037 47105TIP3 H212215 2.489 2.601 12.284 1.8887 -1.1021 2.6049 47106TIP3 OH212216 6.467 9.824 3.831 -0.3422 0.4595 0.0591 47106TIP3 H112217 6.484 9.752 3.770 -0.1055 0.7269 -0.1904 47106TIP3 H212218 6.512 9.797 3.911 1.2860 1.1364 -0.5805 47107TIP3 OH212219 1.298 1.180 15.432 0.3783 -0.4377 0.1061 47107TIP3 H112220 1.218 1.228 15.412 -0.0919 0.2659 3.1092 47107TIP3 H212221 1.275 1.088 15.417 -0.3248 -0.1010 -0.9761 47108TIP3 OH212222 9.115 1.935 10.768 -0.4174 0.3417 0.3998 47108TIP3 H112223 9.201 1.912 10.804 -0.5064 0.6890 0.8480 47108TIP3 H212224 9.062 1.856 10.779 0.5470 -0.7721 -2.2257 47109TIP3 OH212225 11.221 6.000 4.885 0.4846 0.2581 0.0609 47109TIP3 H112226 11.291 6.007 4.951 0.7899 -0.4781 -0.1678 47109TIP3 H212227 11.191 5.909 4.893 0.4539 0.1958 -0.7389 47110TIP3 OH212228 3.393 11.877 12.651 -0.6179 0.2009 0.3338 47110TIP3 H112229 3.425 11.834 12.572 0.7836 -0.9013 1.4466 47110TIP3 H212230 3.306 11.909 12.627 0.5494 1.7518 -2.2898 47111TIP3 OH212231 7.454 3.445 11.128 0.1614 -0.7902 -0.7668 47111TIP3 H112232 7.516 3.513 11.155 0.1419 -0.8339 -0.6105 47111TIP3 H212233 7.401 3.487 11.060 -1.0725 -0.0237 0.5925 47112TIP3 OH212234 11.820 11.224 3.107 0.1176 -0.0968 -0.3128 47112TIP3 H112235 11.785 11.311 3.125 -0.0358 -0.0442 -0.8521 47112TIP3 H212236 11.914 11.233 3.118 0.4483 0.8927 -3.2772 47113TIP3 OH212237 8.940 9.881 0.506 -0.2904 0.1163 0.2758 47113TIP3 H112238 8.871 9.903 0.443 -1.5233 0.6552 1.7480 47113TIP3 H212239 8.940 9.953 0.568 -0.4056 -1.2298 1.9260 47114TIP3 OH212240 0.416 3.401 0.908 -0.0037 -0.8048 0.1148 47114TIP3 H112241 0.448 3.336 0.846 0.2744 0.4558 -1.1099 47114TIP3 H212242 0.494 3.440 0.947 0.0528 1.3618 -1.9238 47115TIP3 OH212243 4.938 9.981 5.646 0.1636 -0.1731 -0.0322 47115TIP3 H112244 4.863 9.950 5.595 1.6903 -2.6224 -0.9890 47115TIP3 H212245 4.905 10.057 5.694 -2.5851 -0.4688 -1.2627 47116TIP3 OH212246 11.143 2.918 1.656 0.2012 -0.1322 -0.2584 47116TIP3 H112247 11.137 3.011 1.677 1.8574 0.0884 -0.6652 47116TIP3 H212248 11.105 2.875 1.733 0.9777 0.8393 0.7163 47117TIP3 OH212249 5.974 7.181 12.878 -0.1858 0.3508 0.7195 47117TIP3 H112250 6.004 7.093 12.854 -0.2430 0.7370 -0.8225 47117TIP3 H212251 5.987 7.185 12.973 0.5134 -1.0573 0.7076 47118TIP3 OH212252 8.599 1.962 0.618 0.5092 -0.9321 -0.1164 47118TIP3 H112253 8.654 1.891 0.583 0.8318 -0.8948 0.3116 47118TIP3 H212254 8.580 1.936 0.708 0.0664 -0.8004 -0.1701 47119TIP3 OH212255 5.804 8.104 15.100 -0.3396 0.3048 0.7056 47119TIP3 H112256 5.740 8.175 15.086 -0.5439 0.0137 0.1325 47119TIP3 H212257 5.797 8.084 15.193 -2.0493 -0.6002 0.4332 47120TIP3 OH212258 2.356 7.062 1.673 0.7084 0.4761 0.1943 47120TIP3 H112259 2.308 7.144 1.660 0.5069 0.1845 -1.0549 47120TIP3 H212260 2.432 7.068 1.614 0.0705 -0.6962 -0.8075 47121TIP3 OH212261 6.032 5.334 1.601 -0.2874 0.1198 -0.2483 47121TIP3 H112262 6.075 5.354 1.518 0.3908 1.7785 0.4566 47121TIP3 H212263 6.101 5.296 1.656 -1.0403 -2.2522 -0.8223 47122TIP3 OH212264 0.670 11.968 10.524 0.4875 -0.3960 0.3613 47122TIP3 H112265 0.670 11.971 10.619 2.4678 -1.9673 0.4860 47122TIP3 H212266 0.658 12.059 10.497 -0.0883 0.0857 2.0892 47123TIP3 OH212267 4.518 0.434 3.444 0.3510 0.1961 0.3479 47123TIP3 H112268 4.568 0.502 3.398 -0.0347 0.1321 -0.1784 47123TIP3 H212269 4.575 0.357 3.444 -0.2297 -0.2715 -1.3920 47124TIP3 OH212270 5.618 5.935 10.064 -0.5255 0.1043 0.0113 47124TIP3 H112271 5.659 6.010 10.106 -0.3383 0.1076 -0.1786 47124TIP3 H212272 5.637 5.945 9.971 1.6996 -1.5012 0.2030 47125TIP3 OH212273 4.988 1.124 4.004 0.2358 -0.3317 0.1583 47125TIP3 H112274 4.956 1.035 3.990 0.4561 -0.6784 1.6516 47125TIP3 H212275 4.911 1.179 3.995 0.3606 -0.4662 -2.2924 47126TIP3 OH212276 3.122 9.483 11.388 -0.1156 -0.2964 -0.2492 47126TIP3 H112277 3.154 9.573 11.382 1.2429 -0.7129 0.2513 47126TIP3 H212278 3.128 9.450 11.298 -4.1389 1.1444 -1.2751 47127TIP3 OH212279 0.503 3.558 1.232 -0.4082 -0.3297 -0.2705 47127TIP3 H112280 0.551 3.492 1.282 0.1845 0.8692 0.7923 47127TIP3 H212281 0.544 3.558 1.146 1.7374 0.8204 0.6787 47128TIP3 OH212282 2.340 5.725 13.278 -0.7433 -0.2651 -0.0788 47128TIP3 H112283 2.289 5.646 13.263 0.2853 -1.3134 1.6256 47128TIP3 H212284 2.409 5.699 13.339 0.7340 1.5302 -0.8521 47129TIP3 OH212285 10.462 0.999 14.098 0.1423 0.6172 0.2231 47129TIP3 H112286 10.446 0.914 14.139 1.3512 0.4884 0.4501 47129TIP3 H212287 10.426 0.989 14.009 -0.3046 0.0974 0.4534 47130TIP3 OH212288 2.078 3.404 0.668 0.1200 0.2999 0.4085 47130TIP3 H112289 2.171 3.412 0.687 0.0848 2.8841 -0.1055 47130TIP3 H212290 2.072 3.411 0.572 -0.5004 -1.8492 0.2344 47131TIP3 OH212291 1.882 2.856 10.622 -0.1239 0.1678 -0.4746 47131TIP3 H112292 1.810 2.823 10.569 -1.0755 0.5912 0.5206 47131TIP3 H212293 1.855 2.840 10.713 1.6496 -0.9144 -0.0950 47132TIP3 OH212294 0.502 1.539 10.431 0.3251 0.2698 -0.0904 47132TIP3 H112295 0.431 1.520 10.492 0.5161 -0.8766 -0.1919 47132TIP3 H212296 0.505 1.462 10.374 0.9243 0.7970 -0.7842 47133TIP3 OH212297 1.497 0.729 3.800 -0.9740 0.0187 -0.2362 47133TIP3 H112298 1.412 0.686 3.808 -0.5131 -0.7655 0.6286 47133TIP3 H212299 1.509 0.742 3.705 -1.8218 -0.3198 -0.3949 47134TIP3 OH212300 6.736 1.553 12.500 -0.1529 0.1823 -0.2571 47134TIP3 H112301 6.684 1.623 12.540 -0.0685 0.1941 -0.1701 47134TIP3 H212302 6.820 1.557 12.544 0.2993 0.8672 -1.1575 47135TIP3 OH212303 10.552 0.820 14.421 -0.3796 -0.2696 -0.1733 47135TIP3 H112304 10.600 0.879 14.479 -1.1919 -1.0653 1.3756 47135TIP3 H212305 10.468 0.864 14.405 -1.3941 -1.3710 1.7985 47136TIP3 OH212306 11.896 5.753 5.322 0.2907 -0.5216 0.3576 47136TIP3 H112307 11.871 5.684 5.384 2.0737 -2.6159 -1.0755 47136TIP3 H212308 11.872 5.717 5.237 0.8915 0.8452 -0.4206 47137TIP3 OH212309 11.815 4.533 3.263 0.2827 -0.1869 -0.4090 47137TIP3 H112310 11.829 4.589 3.339 2.5029 -0.1609 -0.7848 47137TIP3 H212311 11.746 4.472 3.290 -0.1908 0.9246 0.9814 47138TIP3 OH212312 4.883 1.742 14.390 -0.1398 0.1347 0.4903 47138TIP3 H112313 4.944 1.794 14.442 0.1414 2.0083 -1.5930 47138TIP3 H212314 4.841 1.685 14.454 2.5428 -0.0402 2.2474 47139TIP3 OH212315 8.889 9.341 11.027 0.5183 -0.2041 0.2273 47139TIP3 H112316 8.814 9.363 10.972 -0.9865 -0.1087 2.2403 47139TIP3 H212317 8.953 9.410 11.008 -1.3065 1.8162 1.0784 47140TIP3 OH212318 11.230 3.539 10.256 0.1522 0.1117 0.3678 47140TIP3 H112319 11.180 3.579 10.326 -1.9797 -2.6915 0.6402 47140TIP3 H212320 11.267 3.459 10.295 1.9377 0.2896 -0.8024 47141TIP3 OH212321 3.454 1.801 9.310 0.0295 -0.2382 -0.2795 47141TIP3 H112322 3.499 1.742 9.370 0.7791 1.9314 1.4171 47141TIP3 H212323 3.496 1.785 9.225 0.8529 -1.4487 0.3291 47142TIP3 OH212324 4.647 9.336 10.823 -0.0038 0.0618 -0.0127 47142TIP3 H112325 4.673 9.253 10.862 -0.6585 -0.2830 -0.3064 47142TIP3 H212326 4.572 9.365 10.874 -0.7393 -0.2905 -0.8708 47143TIP3 OH212327 6.891 8.553 13.809 -0.5339 -0.5531 -0.5309 47143TIP3 H112328 6.822 8.513 13.756 -0.8599 -1.1689 0.3488 47143TIP3 H212329 6.908 8.490 13.879 0.7160 -0.2817 -0.5512 47144TIP3 OH212330 0.059 1.059 0.386 -0.1786 -0.1721 -0.2914 47144TIP3 H112331 0.079 1.138 0.437 -0.3523 -1.1441 1.3707 47144TIP3 H212332 12.089 1.044 0.399 -0.1066 -0.7614 -0.4049 47145TIP3 OH212333 11.883 3.695 6.031 0.1889 0.4993 0.0417 47145TIP3 H112334 11.834 3.685 6.113 -0.1770 -1.8956 -0.3990 47145TIP3 H212335 11.816 3.690 5.963 0.7924 -0.3619 -0.4956 47146TIP3 OH212336 10.352 4.423 5.395 0.1939 -0.0342 0.1189 47146TIP3 H112337 10.443 4.450 5.401 0.2051 0.0256 -0.3164 47146TIP3 H212338 10.318 4.433 5.484 0.5456 0.1637 0.2316 47147TIP3 OH212339 5.327 11.900 15.404 0.9155 -0.0248 0.4709 47147TIP3 H112340 5.322 11.938 0.031 3.8565 0.7758 0.3938 47147TIP3 H212341 5.340 11.806 15.418 -1.3300 -0.3522 0.7586 47148TIP3 OH212342 9.846 8.474 2.887 0.0889 0.5787 -0.1895 47148TIP3 H112343 9.787 8.528 2.940 2.4235 0.4953 2.7740 47148TIP3 H212344 9.905 8.537 2.846 1.9290 0.5717 2.1606 47149TIP3 OH212345 7.027 0.213 3.605 0.7207 -0.2358 -0.0680 47149TIP3 H112346 7.062 0.288 3.652 1.5275 0.4809 -1.7624 47149TIP3 H212347 7.039 0.140 3.666 0.9809 0.7831 1.1482 47150TIP3 OH212348 1.416 9.583 2.712 0.0004 0.3908 -0.1020 47150TIP3 H112349 1.408 9.652 2.646 1.1174 -1.1437 -1.9224 47150TIP3 H212350 1.413 9.630 2.795 2.2457 2.8501 -1.2549 47151TIP3 OH212351 4.650 11.325 14.050 -0.0819 0.4424 -0.1017 47151TIP3 H112352 4.649 11.381 14.128 -1.8676 0.8869 -0.3815 47151TIP3 H212353 4.580 11.361 13.995 1.2752 0.2646 -2.0089 47152TIP3 OH212354 11.739 6.977 0.796 0.3056 0.3258 -0.2509 47152TIP3 H112355 11.817 7.021 0.761 1.7611 -0.9234 1.2938 47152TIP3 H212356 11.751 6.885 0.774 -0.6048 0.0750 0.2550 47153TIP3 OH212357 10.197 6.577 2.438 -0.1044 0.2880 -0.3980 47153TIP3 H112358 10.225 6.486 2.451 -0.7056 -0.0895 -1.6042 47153TIP3 H212359 10.109 6.580 2.475 -0.2941 0.2351 -0.8427 47154TIP3 OH212360 6.907 9.898 11.623 -0.5375 -0.3494 -0.1770 47154TIP3 H112361 6.880 9.985 11.595 -1.2832 0.3775 2.5036 47154TIP3 H212362 6.840 9.871 11.686 1.8900 -0.9748 2.3309 47155TIP3 OH212363 5.893 4.825 13.566 0.1864 -0.9571 -0.0141 47155TIP3 H112364 5.861 4.740 13.536 0.0014 -0.5401 -1.0429 47155TIP3 H212365 5.868 4.830 13.658 0.2390 -2.0345 0.0646 47156TIP3 OH212366 8.597 1.582 4.265 0.1118 -0.0629 -0.2130 47156TIP3 H112367 8.630 1.494 4.249 1.0513 0.1779 0.3337 47156TIP3 H212368 8.604 1.626 4.181 -2.2744 -1.0778 -1.0262 47157TIP3 OH212369 5.495 3.628 1.113 0.1455 0.0451 -0.5073 47157TIP3 H112370 5.526 3.662 1.197 0.9257 0.9192 -1.1338 47157TIP3 H212371 5.399 3.625 1.123 0.3017 -1.3330 0.9344 47158TIP3 OH212372 2.695 8.536 2.888 -0.4914 -0.1247 0.3915 47158TIP3 H112373 2.785 8.529 2.857 -0.4636 -0.8094 0.6160 47158TIP3 H212374 2.693 8.618 2.937 0.0782 -0.2437 0.6232 47159TIP3 OH212375 3.077 0.835 14.345 -0.3943 -0.1661 -0.7254 47159TIP3 H112376 3.049 0.808 14.433 2.6577 -0.2308 0.3488 47159TIP3 H212377 3.012 0.900 14.318 -1.0203 0.4143 1.8952 47160TIP3 OH212378 2.437 5.524 11.921 0.2210 0.2871 0.4730 47160TIP3 H112379 2.506 5.479 11.971 0.5458 1.3547 1.0155 47160TIP3 H212380 2.416 5.464 11.850 0.9276 -0.5454 0.9441 47161TIP3 OH212381 6.872 9.843 0.574 0.1812 -0.2082 -0.2412 47161TIP3 H112382 6.864 9.783 0.648 -1.4576 -1.6901 -1.5181 47161TIP3 H212383 6.948 9.809 0.525 0.2770 -0.2234 -0.0826 47162TIP3 OH212384 1.584 2.606 1.403 0.6961 -0.4764 -0.5821 47162TIP3 H112385 1.662 2.653 1.432 -0.9537 2.0526 0.1118 47162TIP3 H212386 1.617 2.541 1.342 3.5433 -0.9776 1.2812 47163TIP3 OH212387 2.422 8.348 10.194 -0.0570 0.0505 0.2441 47163TIP3 H112388 2.330 8.364 10.215 0.0413 1.3966 -0.2878 47163TIP3 H212389 2.423 8.327 10.101 0.3327 1.8132 -0.1895 47164TIP3 OH212390 1.495 8.605 12.066 0.6366 0.1218 0.3163 47164TIP3 H112391 1.475 8.698 12.057 0.6451 0.2088 1.1425 47164TIP3 H212392 1.496 8.572 11.976 -0.2300 0.7373 0.0637 47165TIP3 OH212393 7.951 12.073 3.887 -0.1387 0.0479 -0.2764 47165TIP3 H112394 7.975 12.117 3.805 1.2877 -0.1250 0.0230 47165TIP3 H212395 7.938 0.020 3.950 -0.4918 0.1445 -0.4542 47166TIP3 OH212396 2.297 10.075 3.043 -0.2008 -0.0018 0.0417 47166TIP3 H112397 2.256 10.156 3.075 0.8788 0.3379 0.6108 47166TIP3 H212398 2.352 10.046 3.116 0.0829 -0.7825 -0.4770 47167TIP3 OH212399 2.610 9.025 14.253 -0.0991 -0.0112 0.5126 47167TIP3 H112400 2.559 8.984 14.324 0.9863 -1.9170 0.2438 47167TIP3 H212401 2.575 8.986 14.173 -1.6656 2.5011 -0.1407 47168TIP3 OH212402 4.830 2.769 1.695 -0.2386 -0.4482 0.1889 47168TIP3 H112403 4.746 2.753 1.738 -0.3657 0.3403 0.2491 47168TIP3 H212404 4.821 2.728 1.609 -0.1221 -1.6996 0.7622 47169TIP3 OH212405 11.806 10.146 13.221 -0.1666 -0.0256 0.0684 47169TIP3 H112406 11.770 10.089 13.152 1.3173 0.7701 -1.4331 47169TIP3 H212407 11.900 10.142 13.207 0.1058 0.8082 1.5771 47170TIP3 OH212408 2.684 5.786 0.678 0.0726 -0.3201 0.4387 47170TIP3 H112409 2.666 5.695 0.702 1.7711 -0.1073 2.8848 47170TIP3 H212410 2.753 5.779 0.612 -0.7484 -0.8015 -0.3987 47171TIP3 OH212411 11.811 4.318 10.701 -0.0627 -0.1687 0.0246 47171TIP3 H112412 11.761 4.252 10.654 -0.2851 -0.4538 0.6557 47171TIP3 H212413 11.804 4.397 10.647 -0.7786 -0.3401 -0.1408 47172TIP3 OH212414 5.285 2.923 0.171 0.5130 -0.3174 -0.2658 47172TIP3 H112415 5.194 2.894 0.161 -0.2124 0.0116 3.6819 47172TIP3 H212416 5.337 2.848 0.143 -1.0610 -1.5537 -0.0061 47173TIP3 OH212417 11.296 8.154 2.270 -0.1064 -0.2614 -0.0449 47173TIP3 H112418 11.385 8.162 2.234 0.3768 -1.3848 0.8483 47173TIP3 H212419 11.262 8.244 2.269 1.3589 0.3358 0.4015 47174TIP3 OH212420 6.163 9.562 4.933 0.0831 0.3394 -0.0227 47174TIP3 H112421 6.160 9.624 4.861 -0.7831 2.4132 1.6888 47174TIP3 H212422 6.096 9.497 4.911 -0.9256 1.5329 -0.6229 47175TIP3 OH212423 10.121 1.826 12.902 0.3659 0.4228 0.0752 47175TIP3 H112424 10.115 1.852 12.994 -2.4731 -0.7335 0.3238 47175TIP3 H212425 10.162 1.739 12.904 -1.0303 -0.2584 0.4579 47176TIP3 OH212426 3.740 2.349 3.505 -1.3558 -0.1309 -0.1048 47176TIP3 H112427 3.817 2.299 3.477 -0.9798 0.1628 0.3872 47176TIP3 H212428 3.706 2.388 3.425 -1.0121 -0.2972 -0.3326 47177TIP3 OH212429 10.358 8.988 2.932 -0.7364 0.6686 0.6856 47177TIP3 H112430 10.426 8.923 2.953 -1.4383 -0.2721 0.1400 47177TIP3 H212431 10.407 9.064 2.901 0.1298 0.6386 1.8918 47178TIP3 OH212432 7.348 1.099 3.388 -0.3909 -0.0318 -0.6495 47178TIP3 H112433 7.368 1.078 3.297 1.9872 -0.9985 0.0123 47178TIP3 H212434 7.415 1.052 3.439 0.2529 2.8574 1.4310 47179TIP3 OH212435 11.594 0.814 13.531 -0.0225 -0.0998 0.5549 47179TIP3 H112436 11.621 0.855 13.613 -0.7524 0.1652 0.6732 47179TIP3 H212437 11.547 0.883 13.484 1.1497 0.0073 -0.4828 47180TIP3 OH212438 1.777 2.250 12.469 -0.6625 0.6500 -0.2993 47180TIP3 H112439 1.868 2.220 12.465 -0.5002 1.1465 -0.3653 47180TIP3 H212440 1.732 2.181 12.519 -0.0597 0.8479 0.5398 47181TIP3 OH212441 4.173 10.695 2.052 -0.1450 -0.5873 0.2432 47181TIP3 H112442 4.258 10.691 2.096 -0.1260 0.1301 0.2889 47181TIP3 H212443 4.122 10.625 2.091 0.2419 -0.6582 0.6246 47182TIP3 OH212444 9.820 8.223 5.002 0.1318 -0.1306 -0.0654 47182TIP3 H112445 9.890 8.283 4.978 0.2756 -0.0226 0.6146 47182TIP3 H212446 9.785 8.193 4.918 1.0127 -0.2184 -0.4072 47183TIP3 OH212447 4.938 2.848 2.678 -0.0990 0.0506 -1.0264 47183TIP3 H112448 4.925 2.757 2.704 0.8699 -0.4824 -2.2884 47183TIP3 H212449 4.941 2.896 2.761 1.0231 -1.3061 -0.2275 47184TIP3 OH212450 10.789 1.368 2.023 -0.2826 0.4213 -0.7274 47184TIP3 H112451 10.810 1.357 2.115 -1.4054 0.1599 -0.4998 47184TIP3 H212452 10.775 1.279 1.990 0.3571 0.4923 -1.2184 47185TIP3 OH212453 11.552 3.068 10.587 0.1347 -0.1888 -0.8211 47185TIP3 H112454 11.591 2.985 10.615 -1.2228 -0.6447 -0.1728 47185TIP3 H212455 11.603 3.135 10.632 0.0586 -0.7674 0.1655 47186TIP3 OH212456 3.204 3.201 13.657 -0.6849 -0.6270 0.7165 47186TIP3 H112457 3.166 3.226 13.572 -2.2698 -2.4649 0.8042 47186TIP3 H212458 3.135 3.151 13.700 0.6869 -1.1866 2.3809 47187TIP3 OH212459 8.795 0.726 2.387 0.0166 -0.0310 -0.2268 47187TIP3 H112460 8.826 0.807 2.346 -2.7246 1.0448 -0.3757 47187TIP3 H212461 8.803 0.660 2.318 2.2487 0.0417 -0.1133 47188TIP3 OH212462 2.509 9.940 3.210 0.0151 0.1567 -0.1382 47188TIP3 H112463 2.585 9.938 3.152 0.4017 0.5822 0.3370 47188TIP3 H212464 2.460 9.860 3.190 0.0302 0.4064 -1.1835 47189TIP3 OH212465 4.152 3.826 14.732 -0.2190 0.8209 -0.3787 47189TIP3 H112466 4.076 3.788 14.688 0.3130 -0.3210 -0.3590 47189TIP3 H212467 4.226 3.797 14.679 0.6958 -2.6929 2.4783 47190TIP3 OH212468 11.555 4.961 13.443 0.5934 0.0818 0.3891 47190TIP3 H112469 11.602 4.915 13.512 0.5236 -0.8633 -0.1675 47190TIP3 H212470 11.533 5.046 13.480 0.8946 -0.2659 1.3843 47191TIP3 OH212471 8.059 5.611 5.948 0.1165 0.7464 -0.4464 47191TIP3 H112472 7.990 5.564 5.900 -0.0056 0.8496 -0.3725 47191TIP3 H212473 8.130 5.619 5.885 -0.2878 1.4606 -0.8303 47192TIP3 OH212474 6.088 5.670 14.971 -0.0322 -0.3365 -0.3981 47192TIP3 H112475 6.131 5.728 14.909 1.9035 -0.7752 0.4551 47192TIP3 H212476 6.104 5.710 15.057 -0.0063 -1.3046 0.0649 47193TIP3 OH212477 6.802 4.175 12.901 0.9655 -0.2891 -0.2519 47193TIP3 H112478 6.786 4.154 12.993 -1.7921 1.5021 -0.2104 47193TIP3 H212479 6.828 4.268 12.902 1.3813 -0.3834 -1.2655 47194TIP3 OH212480 8.728 1.540 4.682 -0.1113 0.5669 -0.4916 47194TIP3 H112481 8.812 1.499 4.662 -0.5293 -0.9330 0.7065 47194TIP3 H212482 8.709 1.515 4.772 -1.5208 1.4711 -0.5037 47195TIP3 OH212483 5.904 1.927 12.452 -0.3539 0.3081 -0.1931 47195TIP3 H112484 5.837 1.994 12.438 -0.9176 -0.2347 -0.1239 47195TIP3 H212485 5.987 1.973 12.439 -0.7245 1.0942 0.1744 47196TIP3 OH212486 0.226 6.987 14.579 0.3989 0.6016 -0.4137 47196TIP3 H112487 0.312 6.960 14.548 -0.4910 -0.5879 -2.0540 47196TIP3 H212488 0.227 7.082 14.576 1.3492 0.5798 -1.3980 47197TIP3 OH212489 6.612 1.030 12.267 0.0292 -0.5773 0.4841 47197TIP3 H112490 6.668 1.038 12.344 0.7858 -1.6822 0.0739 47197TIP3 H212491 6.617 0.937 12.243 -1.2714 -0.5160 -0.0980 47198TIP3 OH212492 8.225 2.052 13.772 -0.3721 -0.1833 -0.0331 47198TIP3 H112493 8.145 2.054 13.824 0.1153 -0.5631 0.7458 47198TIP3 H212494 8.296 2.059 13.836 0.2119 1.3675 -0.7859 47199TIP3 OH212495 10.434 2.252 12.083 0.2841 0.3265 0.3163 47199TIP3 H112496 10.504 2.236 12.020 1.1968 0.5713 1.2247 47199TIP3 H212497 10.430 2.171 12.135 -1.0219 -0.1947 -0.5494 47200TIP3 OH212498 1.267 3.003 13.508 -0.5207 -0.1916 -0.1281 47200TIP3 H112499 1.258 2.953 13.588 -1.3982 1.3878 0.8088 47200TIP3 H212500 1.181 3.042 13.493 0.2518 1.5077 -0.4563 47201TIP3 OH212501 11.114 4.530 0.463 0.1731 0.4933 0.6570 47201TIP3 H112502 11.054 4.593 0.504 -0.4338 0.7524 -0.5841 47201TIP3 H212503 11.126 4.563 0.374 -0.9398 -1.6742 -0.3477 47202TIP3 OH212504 6.569 4.081 2.451 -0.5835 0.3239 0.3522 47202TIP3 H112505 6.607 4.168 2.443 -1.7036 0.6745 -3.1521 47202TIP3 H212506 6.644 4.022 2.449 0.0649 1.1395 -0.8824 47203TIP3 OH212507 2.093 9.963 10.862 0.2868 -0.2016 0.0508 47203TIP3 H112508 2.110 10.043 10.912 1.6443 0.2323 -1.0577 47203TIP3 H212509 2.058 9.993 10.778 -1.0205 -0.8835 0.3144 47204TIP3 OH212510 4.167 4.680 2.773 -0.3417 -0.6420 -0.2374 47204TIP3 H112511 4.134 4.623 2.704 0.7031 -1.2808 -0.2257 47204TIP3 H212512 4.099 4.747 2.783 0.1236 0.3607 -2.9430 47205TIP3 OH212513 1.526 3.961 5.487 0.0614 0.0924 -0.1324 47205TIP3 H112514 1.489 3.887 5.439 -0.8407 0.2715 0.2747 47205TIP3 H212515 1.537 3.928 5.576 1.4071 -0.1300 -0.3608 47206TIP3 OH212516 10.520 8.779 3.809 -0.4467 -0.2389 -0.1918 47206TIP3 H112517 10.425 8.772 3.795 -0.4441 0.0971 -0.3790 47206TIP3 H212518 10.537 8.874 3.808 0.3305 -0.3195 -3.0665 47207TIP3 OH212519 9.649 10.879 9.591 -0.1351 0.6019 0.0679 47207TIP3 H112520 9.661 10.941 9.664 -0.6981 -0.4183 1.0646 47207TIP3 H212521 9.556 10.881 9.573 -0.2885 -0.4982 0.6405 47208TIP3 OH212522 4.198 9.304 10.778 -0.3492 0.0907 -0.0636 47208TIP3 H112523 4.226 9.352 10.701 -0.0108 -0.4626 -0.2936 47208TIP3 H212524 4.168 9.371 10.839 1.5220 0.7453 0.2100 47209TIP3 OH212525 7.816 3.832 13.403 0.4942 0.0125 -0.4267 47209TIP3 H112526 7.903 3.835 13.365 1.6766 0.2521 2.1168 47209TIP3 H212527 7.774 3.914 13.375 1.1769 0.0374 -1.4052 47210TIP3 OH212528 8.080 10.809 13.376 -0.3600 -0.5272 -0.0269 47210TIP3 H112529 8.018 10.849 13.437 0.0252 -0.4145 0.2946 47210TIP3 H212530 8.036 10.731 13.344 -1.3947 0.4746 -1.1569 47211TIP3 OH212531 11.058 5.453 10.755 -0.0467 -0.1247 -0.5189 47211TIP3 H112532 11.148 5.435 10.726 -0.4710 -2.1866 -0.6892 47211TIP3 H212533 11.011 5.372 10.738 -1.6849 0.5342 0.6588 47212TIP3 OH212534 11.193 4.596 1.081 0.3575 -0.8126 0.2802 47212TIP3 H112535 11.204 4.613 0.987 2.0124 -0.5519 0.4924 47212TIP3 H212536 11.118 4.537 1.086 1.0642 -1.9085 -1.3192 47213TIP3 OH212537 3.070 2.368 5.548 0.0535 -0.4095 -0.4378 47213TIP3 H112538 3.009 2.439 5.565 -0.3047 -0.8298 0.0764 47213TIP3 H212539 3.105 2.346 5.635 -1.2432 -2.0955 -0.2822 47214TIP3 OH212540 0.986 1.128 14.515 0.4182 -0.1932 0.7307 47214TIP3 H112541 1.020 1.189 14.581 1.3118 -0.5567 0.6114 47214TIP3 H212542 1.062 1.102 14.464 0.1729 -1.9739 1.2219 47215TIP3 OH212543 0.732 8.826 0.047 -0.1137 -0.4503 0.5121 47215TIP3 H112544 0.645 8.856 0.073 -0.7155 -1.7205 0.0657 47215TIP3 H212545 0.769 8.790 0.127 -0.3490 -0.6935 0.5135 47216TIP3 OH212546 6.112 2.120 0.502 -0.4552 0.2088 -0.0310 47216TIP3 H112547 6.100 2.026 0.510 -0.3704 0.2701 0.9198 47216TIP3 H212548 6.074 2.142 0.417 -1.1424 -0.5717 0.0666 47217TIP3 OH212549 0.395 2.937 14.848 0.0173 -0.2365 -0.1932 47217TIP3 H112550 0.452 2.999 14.802 0.2209 -1.1153 -1.1520 47217TIP3 H212551 0.445 2.910 14.925 -1.2087 3.0178 2.0027 47218TIP3 OH212552 2.388 7.934 1.050 0.1835 0.2582 0.6402 47218TIP3 H112553 2.467 7.974 1.012 0.9696 -0.5485 1.3691 47218TIP3 H212554 2.323 8.003 1.048 1.0449 1.0904 0.4441 47219TIP3 OH212555 8.102 1.560 14.846 -0.3886 -0.4433 0.0028 47219TIP3 H112556 8.047 1.631 14.814 -0.4338 -0.3870 0.2013 47219TIP3 H212557 8.136 1.592 14.930 -0.9932 -0.9509 0.4477 47220TIP3 OH212558 4.870 10.277 1.879 -0.1385 0.5040 0.2046 47220TIP3 H112559 4.842 10.361 1.917 0.0068 0.6298 0.0334 47220TIP3 H212560 4.794 10.246 1.831 -0.3654 0.2885 0.6908 47221TIP3 OH212561 3.768 11.382 3.221 0.3195 -0.4176 -0.0275 47221TIP3 H112562 3.742 11.369 3.130 0.8154 -0.0861 -0.2178 47221TIP3 H212563 3.808 11.469 3.223 3.5212 -1.7696 -0.2208 47222TIP3 OH212564 11.138 7.107 12.321 -0.3818 -0.5837 0.4857 47222TIP3 H112565 11.147 7.202 12.313 0.6943 -0.5291 1.8152 47222TIP3 H212566 11.189 7.071 12.248 -0.1885 -0.1417 0.4011 47223TIP3 OH212567 10.402 6.777 12.448 0.1621 0.5301 0.3029 47223TIP3 H112568 10.345 6.840 12.492 -1.9182 -1.4597 0.6626 47223TIP3 H212569 10.435 6.823 12.371 -1.4470 1.9654 0.4243 47224TIP3 OH212570 2.876 4.736 12.229 0.2964 -1.0442 0.2448 47224TIP3 H112571 2.904 4.654 12.269 -1.1004 -1.0944 1.2149 47224TIP3 H212572 2.881 4.720 12.135 0.9868 -1.8900 0.4121 47225TIP3 OH212573 1.647 1.698 2.298 0.2989 -0.2547 0.1338 47225TIP3 H112574 1.646 1.781 2.250 0.9239 -0.2695 0.0782 47225TIP3 H212575 1.563 1.695 2.344 0.6949 0.9207 0.9866 47226TIP3 OH212576 12.093 6.822 6.134 0.3760 -0.0456 0.1782 47226TIP3 H112577 11.999 6.834 6.125 0.1189 -2.5320 -1.4164 47226TIP3 H212578 12.104 6.745 6.190 1.4596 0.2030 0.3462 47227TIP3 OH212579 10.020 2.400 15.097 0.1522 -0.7727 -0.0142 47227TIP3 H112580 10.006 2.467 15.164 0.1589 -1.0149 0.2285 47227TIP3 H212581 9.932 2.373 15.071 0.1434 -0.2985 -0.4855 47228TIP3 OH212582 12.026 1.922 4.491 -0.5287 0.6878 0.0333 47228TIP3 H112583 11.959 1.898 4.428 -0.5702 1.3274 -0.1755 47228TIP3 H212584 12.007 2.013 4.514 -0.4221 0.5145 0.8530 47229TIP3 OH212585 11.859 6.685 5.273 0.2231 0.4670 0.0029 47229TIP3 H112586 11.936 6.741 5.260 -0.0429 0.8023 -0.1360 47229TIP3 H212587 11.784 6.743 5.258 -0.0561 0.0916 -0.0723 47230TIP3 OH212588 5.919 2.540 11.727 -0.6153 0.0923 0.6781 47230TIP3 H112589 5.987 2.585 11.676 -0.7768 -1.1438 -0.7179 47230TIP3 H212590 5.957 2.529 11.814 -0.0802 1.7512 0.6834 47231TIP3 OH212591 4.751 0.238 2.340 0.5773 0.0137 0.6084 47231TIP3 H112592 4.762 0.211 2.249 0.5094 -2.0499 1.1612 47231TIP3 H212593 4.658 0.223 2.359 0.9844 -1.6229 1.5685 47232TIP3 OH212594 0.424 12.088 0.379 0.2989 -0.2594 0.5574 47232TIP3 H112595 0.425 0.012 0.462 -0.6399 -0.6401 0.7937 47232TIP3 H212596 0.391 12.001 0.401 0.6361 -0.5679 -0.1131 47233TIP3 OH212597 3.779 9.597 1.822 0.6478 0.1584 -0.6973 47233TIP3 H112598 3.842 9.578 1.752 -1.4297 -0.2185 -2.5509 47233TIP3 H212599 3.708 9.644 1.780 -1.5611 -1.6744 0.7270 47234TIP3 OH212600 11.621 8.965 1.941 -0.6163 -0.7397 -0.8862 47234TIP3 H112601 11.613 8.877 1.903 -0.5341 -1.2555 0.2268 47234TIP3 H212602 11.619 8.949 2.036 1.1255 0.2912 -0.6347 47235TIP3 OH212603 5.513 1.116 3.134 0.0856 0.4656 -0.3951 47235TIP3 H112604 5.442 1.088 3.192 -0.2688 -0.9782 -1.4601 47235TIP3 H212605 5.553 1.034 3.106 1.5786 1.2291 -0.5687 47236TIP3 OH212606 6.005 2.261 10.688 -0.0118 -0.3419 0.1787 47236TIP3 H112607 5.982 2.171 10.713 0.5559 -0.3461 0.7035 47236TIP3 H212608 5.947 2.316 10.740 -0.6157 -0.4004 -0.4112 47237TIP3 OH212609 0.509 5.995 2.903 0.5532 -0.0573 0.4785 47237TIP3 H112610 0.557 5.975 2.823 -0.6517 -0.3690 -0.1886 47237TIP3 H212611 0.421 6.016 2.874 0.2166 0.3093 1.6899 47238TIP3 OH212612 1.736 2.983 2.473 0.2740 0.2936 -0.2700 47238TIP3 H112613 1.814 3.031 2.446 0.5821 1.5403 2.4884 47238TIP3 H212614 1.769 2.899 2.505 0.4347 0.5961 0.3674 47239TIP3 OH212615 2.207 9.632 5.986 0.1072 -0.0979 0.1150 47239TIP3 H112616 2.164 9.572 6.047 -2.0326 0.2684 -0.9323 47239TIP3 H212617 2.238 9.704 6.041 -0.3137 -0.5552 0.9732 47240TIP3 OH212618 10.902 4.241 14.845 0.1981 -0.5782 -0.5831 47240TIP3 H112619 10.927 4.150 14.830 -0.3534 -0.5281 -1.9346 47240TIP3 H212620 10.909 4.283 14.759 -0.5273 0.4063 -0.1846 47241TIP3 OH212621 5.573 11.235 4.441 -0.1808 0.0232 -0.2216 47241TIP3 H112622 5.519 11.257 4.365 0.4978 -0.2243 -0.7900 47241TIP3 H212623 5.660 11.221 4.405 0.1899 0.0623 0.6338 47242TIP3 OH212624 10.724 0.347 3.984 -0.5503 0.3327 -0.1583 47242TIP3 H112625 10.646 0.333 3.931 -0.0896 0.5257 -0.9020 47242TIP3 H212626 10.793 0.298 3.939 0.2122 1.8069 -0.6701 47243TIP3 OH212627 6.511 10.862 1.407 -0.2600 0.3099 -0.0887 47243TIP3 H112628 6.603 10.890 1.406 0.4590 -1.8614 -0.2666 47243TIP3 H212629 6.503 10.802 1.333 -1.4300 -0.6696 0.7835 47244TIP3 OH212630 3.704 4.874 0.888 -0.2828 0.3034 0.0646 47244TIP3 H112631 3.654 4.820 0.827 0.0266 0.5329 -0.3995 47244TIP3 H212632 3.793 4.873 0.852 0.4155 -1.3478 1.6793 47245TIP3 OH212633 2.124 6.142 0.917 -0.0179 -0.4157 0.1548 47245TIP3 H112634 2.189 6.213 0.913 1.6110 -1.8893 -2.7107 47245TIP3 H212635 2.135 6.105 1.005 0.0586 1.9613 1.2173 47246TIP3 OH212636 6.434 11.611 9.769 -0.0083 -0.2604 0.1136 47246TIP3 H112637 6.529 11.614 9.761 -0.1147 -0.8538 -1.9899 47246TIP3 H212638 6.410 11.698 9.803 1.2473 -0.0433 0.4969 47247TIP3 OH212639 10.666 1.147 1.924 0.2115 -0.1772 0.3288 47247TIP3 H112640 10.672 1.107 2.011 -0.5617 -0.4540 0.2545 47247TIP3 H212641 10.702 1.081 1.865 0.4171 -0.1254 0.3944 47248TIP3 OH212642 11.790 0.337 10.015 0.0004 -0.1952 0.2675 47248TIP3 H112643 11.736 0.345 9.937 1.5534 0.4288 -0.7883 47248TIP3 H212644 11.756 0.404 10.075 -1.1155 -0.5919 0.1016 47249TIP3 OH212645 0.672 2.375 2.007 0.2290 0.1344 -0.6291 47249TIP3 H112646 0.582 2.377 2.037 0.3857 -0.2506 -0.1259 47249TIP3 H212647 0.720 2.425 2.074 0.4886 -0.2170 -0.5539 47250TIP3 OH212648 6.512 7.196 12.256 0.2561 0.0503 0.3335 47250TIP3 H112649 6.566 7.274 12.261 1.6718 -0.9099 0.6039 47250TIP3 H212650 6.501 7.167 12.346 0.0075 -0.2415 0.2155 47251TIP3 OH212651 7.699 1.667 10.412 0.2774 -0.0063 -0.6525 47251TIP3 H112652 7.699 1.735 10.479 -2.0449 -0.0647 -0.5263 47251TIP3 H212653 7.774 1.688 10.356 2.4357 -0.0871 2.0268 47252TIP3 OH212654 6.586 7.304 14.602 0.0521 -0.0772 -0.5310 47252TIP3 H112655 6.643 7.379 14.615 3.0525 -2.6341 3.0473 47252TIP3 H212656 6.510 7.321 14.658 1.3273 -0.1796 1.3088 47253TIP3 OH212657 8.810 1.342 11.611 0.1906 -0.5407 -0.7849 47253TIP3 H112658 8.853 1.378 11.533 -0.2011 -0.0006 -0.7567 47253TIP3 H212659 8.807 1.415 11.673 -0.6763 -0.5814 -0.7558 47254TIP3 OH212660 4.372 1.777 15.291 -0.1613 0.4564 -0.2270 47254TIP3 H112661 4.409 1.698 15.253 1.1199 1.9635 -2.3669 47254TIP3 H212662 4.291 1.749 15.332 -0.0715 -1.8529 -1.4748 47255TIP3 OH212663 2.696 11.717 2.586 -0.0077 -0.3849 -0.0616 47255TIP3 H112664 2.695 11.624 2.563 0.7699 -0.2559 -0.6707 47255TIP3 H212665 2.696 11.762 2.501 -1.8484 0.2082 0.2120 47256TIP3 OH212666 5.762 0.395 1.522 0.0720 -0.5470 -0.4605 47256TIP3 H112667 5.818 0.322 1.494 1.0705 -0.2409 0.6448 47256TIP3 H212668 5.696 0.353 1.578 -1.2976 -1.0107 -2.3414 47257TIP3 OH212669 3.906 9.461 15.398 -0.0952 0.0092 0.6400 47257TIP3 H112670 3.989 9.452 15.445 0.3275 -0.7945 -0.2373 47257TIP3 H212671 3.931 9.485 15.309 -0.7068 -1.8439 -0.0585 47258TIP3 OH212672 4.449 10.266 12.533 -0.3678 0.3390 0.0767 47258TIP3 H112673 4.417 10.350 12.567 -2.2913 -0.3891 0.1913 47258TIP3 H212674 4.543 10.278 12.523 -0.6704 2.6564 -0.3658 47259TIP3 OH212675 2.401 0.759 13.850 0.1186 0.3101 0.7632 47259TIP3 H112676 2.448 0.842 13.865 -1.3113 1.1870 0.6010 47259TIP3 H212677 2.398 0.750 13.754 -0.4794 0.5398 0.7536 47260TIP3 OH212678 10.846 2.026 11.442 0.4095 -0.5507 -0.6538 47260TIP3 H112679 10.775 2.089 11.454 1.8282 0.7403 2.2403 47260TIP3 H212680 10.890 2.054 11.361 -0.8934 0.1677 -1.1349 47261TIP3 OH212681 10.124 6.291 1.611 0.5611 -0.2485 0.0677 47261TIP3 H112682 10.100 6.384 1.607 -1.1746 -0.6439 0.1976 47261TIP3 H212683 10.135 6.265 1.520 -0.9030 -0.3472 -0.1013 47262TIP3 OH212684 5.416 4.284 2.159 0.0055 0.4736 -0.5059 47262TIP3 H112685 5.448 4.328 2.237 -1.0613 -1.2499 1.0009 47262TIP3 H212686 5.332 4.245 2.186 -0.0552 -0.7697 -2.2921 47263TIP3 OH212687 2.289 1.289 13.101 -0.1317 -0.2139 0.2739 47263TIP3 H112688 2.263 1.197 13.110 -0.6694 -0.1283 -0.2823 47263TIP3 H212689 2.384 1.287 13.099 -0.0990 -0.6436 1.3655 47264TIP3 OH212690 0.029 1.686 13.482 0.2104 -0.1911 0.1043 47264TIP3 H112691 0.089 1.757 13.461 2.2352 -0.4687 3.9951 47264TIP3 H212692 0.086 1.610 13.497 -1.1000 -0.7669 2.8268 47265TIP3 OH212693 3.034 6.437 12.000 -0.4642 -0.1649 -0.2047 47265TIP3 H112694 2.977 6.408 12.072 0.5498 -1.2807 0.1851 47265TIP3 H212695 3.005 6.526 11.981 -0.1631 0.5296 2.2269 47266TIP3 OH212696 7.805 0.365 9.219 0.1978 0.3668 -0.5266 47266TIP3 H112697 7.896 0.385 9.238 0.1050 1.3439 -1.0457 47266TIP3 H212698 7.796 0.382 9.125 -0.3783 -0.2670 -0.5924 47267TIP3 OH212699 3.500 3.612 10.441 0.2840 0.0467 -0.1253 47267TIP3 H112700 3.427 3.656 10.486 -0.2103 -0.7072 -0.1704 47267TIP3 H212701 3.577 3.664 10.465 -0.2699 0.8909 -0.1225 47268TIP3 OH212702 10.858 9.868 10.342 0.7861 0.3464 0.3613 47268TIP3 H112703 10.880 9.899 10.254 0.8373 0.5786 0.4575 47268TIP3 H212704 10.939 9.828 10.374 -0.0253 -2.5995 -0.9146 47269TIP3 OH212705 1.873 10.082 12.132 0.4497 0.3564 0.2467 47269TIP3 H112706 1.965 10.066 12.151 0.4560 -0.5234 -0.4497 47269TIP3 H212707 1.838 10.121 12.212 0.3489 -3.6052 2.3444 47270TIP3 OH212708 9.073 4.552 4.846 -0.1108 0.1453 -0.1418 47270TIP3 H112709 9.166 4.568 4.831 -0.1814 2.0342 1.0995 47270TIP3 H212710 9.029 4.595 4.772 -0.0515 0.4403 -0.0061 47271TIP3 OH212711 8.622 5.279 15.073 -0.5869 0.2919 -0.7153 47271TIP3 H112712 8.640 5.223 15.149 0.9054 0.6528 -0.7586 47271TIP3 H212713 8.540 5.246 15.037 0.1840 -1.8247 -0.6837 47272TIP3 OH212714 10.738 2.616 13.648 -0.5735 0.0800 -0.3770 47272TIP3 H112715 10.691 2.699 13.649 0.8472 0.9255 0.5210 47272TIP3 H212716 10.713 2.574 13.730 2.7023 2.1069 1.9205 47273TIP3 OH212717 5.059 1.163 0.400 -0.3759 0.6715 -0.4839 47273TIP3 H112718 5.130 1.133 0.457 -0.2463 0.0662 -0.9491 47273TIP3 H212719 5.004 1.217 0.457 -0.6874 -0.5589 0.4432 47274TIP3 OH212720 7.436 12.115 11.033 0.3343 0.0373 0.4037 47274TIP3 H112721 7.421 12.069 10.950 -0.8169 0.4927 0.3448 47274TIP3 H212722 7.411 12.053 11.100 -0.5874 0.3283 0.3424 47275TIP3 OH212723 4.684 6.014 12.900 -0.2938 -0.0799 0.0439 47275TIP3 H112724 4.613 6.013 12.836 0.1570 -2.0579 -0.5191 47275TIP3 H212725 4.742 6.084 12.871 -0.3894 -0.5653 -1.3914 47276TIP3 OH212726 11.878 1.576 13.855 0.4159 -0.3524 0.1020 47276TIP3 H112727 11.973 1.589 13.846 0.3781 0.1394 0.3655 47276TIP3 H212728 11.844 1.583 13.766 0.7933 -2.0055 -0.2032 47277TIP3 OH212729 4.886 0.181 13.243 0.3119 0.0777 -0.1112 47277TIP3 H112730 4.851 0.153 13.159 -0.1457 -0.2967 0.1982 47277TIP3 H212731 4.888 0.276 13.237 -1.7889 0.1961 0.2362 47278TIP3 OH212732 1.695 6.193 10.272 0.2591 0.7479 0.2297 47278TIP3 H112733 1.719 6.268 10.326 1.5385 0.2977 0.3235 47278TIP3 H212734 1.734 6.117 10.316 -0.3404 0.1190 -0.2789 47279TIP3 OH212735 11.240 4.588 10.893 -0.2668 -0.0905 0.1264 47279TIP3 H112736 11.256 4.497 10.918 0.4067 0.1883 0.7328 47279TIP3 H212737 11.272 4.640 10.967 -0.7028 0.6418 -0.1840 47280TIP3 OH212738 4.648 5.262 13.347 0.2182 0.1894 -0.0722 47280TIP3 H112739 4.684 5.225 13.267 1.4210 0.1737 0.4622 47280TIP3 H212740 4.602 5.189 13.389 -0.7513 0.2883 -0.9068 47281TIP3 OH212741 1.061 4.340 12.295 -0.0552 0.4984 -0.1547 47281TIP3 H112742 1.132 4.388 12.339 -0.3937 0.3089 0.6142 47281TIP3 H212743 1.107 4.275 12.241 0.3822 1.1491 -0.5859 47282TIP3 OH212744 0.999 3.273 0.153 -0.3458 0.5253 -0.3005 47282TIP3 H112745 0.990 3.187 0.110 -2.5745 0.6106 -0.1245 47282TIP3 H212746 0.960 3.334 0.090 -0.8092 1.0878 0.5282 47283TIP3 OH212747 11.408 8.261 5.197 -0.2044 -0.1101 0.1350 47283TIP3 H112748 11.375 8.256 5.107 -1.1040 0.4395 0.4180 47283TIP3 H212749 11.453 8.346 5.201 -1.3940 0.5298 0.5749 47284TIP3 OH212750 8.718 4.825 12.038 -0.8607 0.7670 0.9011 47284TIP3 H112751 8.764 4.894 12.086 1.3853 -0.6145 0.8616 47284TIP3 H212752 8.705 4.756 12.103 1.4051 -0.7577 -0.1814 47285TIP3 OH212753 11.117 2.816 2.400 -0.0395 -0.1096 -0.3734 47285TIP3 H112754 11.022 2.818 2.416 -0.0917 0.0024 -0.6898 47285TIP3 H212755 11.146 2.904 2.425 0.3216 -0.7661 1.7113 47286TIP3 OH212756 7.063 6.119 11.546 -0.2681 0.5437 0.5432 47286TIP3 H112757 7.069 6.206 11.506 2.0255 -0.5288 -1.7370 47286TIP3 H212758 7.075 6.134 11.640 1.8099 2.5556 0.0293 47287TIP3 OH212759 7.330 10.348 15.413 0.0585 -0.0093 -0.5567 47287TIP3 H112760 7.250 10.391 15.381 -0.1099 0.9086 0.9735 47287TIP3 H212761 7.398 10.377 15.352 0.1757 3.5004 0.9542 47288TIP3 OH212762 7.482 1.855 11.554 0.4099 0.2990 0.0729 47288TIP3 H112763 7.512 1.812 11.634 1.5373 1.2485 0.1789 47288TIP3 H212764 7.396 1.817 11.538 1.3255 -2.0056 0.1588 47289TIP3 OH212765 1.162 5.436 14.705 0.0166 0.1479 0.4094 47289TIP3 H112766 1.224 5.466 14.770 -0.6848 0.0823 1.1237 47289TIP3 H212767 1.194 5.351 14.677 0.2413 0.1151 0.7743 47290TIP3 OH212768 2.822 10.168 13.835 0.0245 0.3073 -0.2671 47290TIP3 H112769 2.785 10.234 13.893 0.7347 1.0441 -0.6216 47290TIP3 H212770 2.838 10.215 13.753 0.9291 -0.1935 -0.3913 47291TIP3 OH212771 6.228 5.960 12.865 0.2340 -0.7063 0.0723 47291TIP3 H112772 6.319 5.952 12.895 1.3619 4.0662 -1.1572 47291TIP3 H212773 6.232 5.941 12.771 0.5674 1.4807 -0.4279 47292TIP3 OH212774 8.412 8.457 9.588 0.1926 0.7047 -0.7969 47292TIP3 H112775 8.438 8.541 9.550 0.1421 0.8478 -0.5205 47292TIP3 H212776 8.455 8.455 9.674 -0.2743 0.7089 -0.5599 47293TIP3 OH212777 0.156 2.121 4.284 0.3270 -0.1571 0.4049 47293TIP3 H112778 0.246 2.128 4.317 0.3617 -0.4509 0.3832 47293TIP3 H212779 0.165 2.069 4.203 0.0522 -0.8535 0.8115 47294TIP3 OH212780 7.319 5.804 3.273 -0.3132 -0.3564 -0.0692 47294TIP3 H112781 7.253 5.740 3.301 -1.7419 0.1327 -2.0908 47294TIP3 H212782 7.268 5.878 3.240 1.2976 1.4543 1.2886 47295TIP3 OH212783 9.002 5.405 15.051 0.1709 0.4004 0.4029 47295TIP3 H112784 8.985 5.424 15.143 -1.8611 0.7799 0.0009 47295TIP3 H212785 9.000 5.310 15.045 1.2520 0.3343 0.8858 47296TIP3 OH212786 3.373 10.502 0.806 0.0170 -0.8367 -0.5116 47296TIP3 H112787 3.350 10.514 0.899 0.0604 -1.5188 -0.4028 47296TIP3 H212788 3.417 10.583 0.781 -0.6112 -0.3626 -0.1284 47297TIP3 OH212789 7.235 2.830 4.609 -0.3334 -0.2903 0.7966 47297TIP3 H112790 7.201 2.777 4.681 2.7669 -0.7267 2.1040 47297TIP3 H212791 7.282 2.768 4.554 -1.3644 0.2980 -0.8011 47298TIP3 OH212792 5.927 9.606 3.055 -1.0197 -0.1612 0.3470 47298TIP3 H112793 5.846 9.564 3.026 -0.5961 0.3702 -1.7920 47298TIP3 H212794 5.969 9.636 2.974 1.1582 -0.1112 1.4220 47299TIP3 OH212795 8.482 0.415 13.184 -0.5187 -0.0042 0.2290 47299TIP3 H112796 8.425 0.358 13.132 0.3460 -0.0871 -0.6619 47299TIP3 H212797 8.515 0.359 13.254 -2.7367 0.4429 1.7431 47300TIP3 OH212798 2.182 11.826 3.430 0.0990 0.3861 0.0670 47300TIP3 H112799 2.198 11.805 3.521 1.1655 0.1287 -0.1675 47300TIP3 H212800 2.258 11.792 3.383 -0.6480 0.0877 -0.9804 47301TIP3 OH212801 8.234 4.167 4.396 0.4911 0.0903 0.5743 47301TIP3 H112802 8.314 4.117 4.415 0.9111 0.4642 -0.1524 47301TIP3 H212803 8.205 4.134 4.312 -0.2218 -0.1592 0.9177 47302TIP3 OH212804 2.962 6.186 10.767 0.3864 0.3768 -0.1108 47302TIP3 H112805 3.047 6.228 10.755 0.2103 0.1262 -2.9073 47302TIP3 H212806 2.926 6.179 10.678 -1.4711 -1.7542 0.7166 47303TIP3 OH212807 7.227 4.940 11.412 0.4646 0.0992 -0.5839 47303TIP3 H112808 7.188 4.957 11.497 1.3209 -4.0434 0.8770 47303TIP3 H212809 7.322 4.944 11.427 0.6715 -2.2858 -0.7712 47304TIP3 OH212810 0.354 6.399 10.974 -0.2185 -0.2471 0.3876 47304TIP3 H112811 0.431 6.345 10.990 1.0203 0.9623 -1.0944 47304TIP3 H212812 0.281 6.338 10.971 0.6442 -1.4161 1.9531 47305TIP3 OH212813 2.732 11.070 12.839 0.0679 0.0583 0.1810 47305TIP3 H112814 2.712 11.053 12.747 0.3410 -2.4125 0.4990 47305TIP3 H212815 2.738 11.165 12.846 -1.3752 0.3664 -2.0367 47306TIP3 OH212816 1.857 2.178 10.189 0.3961 -0.1232 -0.0436 47306TIP3 H112817 1.881 2.091 10.220 0.6923 -0.2149 -0.5187 47306TIP3 H212818 1.919 2.196 10.118 -0.5044 -0.0700 -0.8233 47307TIP3 OH212819 1.160 9.145 10.087 0.5612 -0.4997 -0.1978 47307TIP3 H112820 1.080 9.100 10.112 -0.0486 1.2056 1.1639 47307TIP3 H212821 1.214 9.078 10.046 -1.6347 -1.6481 -1.3831 47308TIP3 OH212822 11.577 2.686 11.953 0.1114 -0.9128 0.0424 47308TIP3 H112823 11.619 2.761 11.911 0.3035 -1.0956 -0.0936 47308TIP3 H212824 11.536 2.638 11.881 -1.8122 0.1827 0.3485 47309TIP3 OH212825 9.304 11.924 14.686 0.4588 -0.0035 0.6176 47309TIP3 H112826 9.235 11.959 14.629 -1.2948 -0.7495 2.1910 47309TIP3 H212827 9.289 11.965 14.771 2.2267 0.0982 0.9227 47310TIP3 OH212828 7.128 5.845 13.003 0.3347 0.7696 0.0267 47310TIP3 H112829 7.126 5.850 12.908 1.6808 -2.2140 -0.2667 47310TIP3 H212830 7.038 5.823 13.028 0.3868 -0.3787 -0.7478 47311TIP3 OH212831 5.190 8.432 0.553 -1.0461 0.2075 0.5798 47311TIP3 H112832 5.212 8.340 0.569 0.1275 0.0490 -1.5691 47311TIP3 H212833 5.134 8.456 0.626 0.6389 -1.4832 2.5589 47312TIP3 OH212834 8.863 1.416 13.880 0.3234 -0.3992 0.8936 47312TIP3 H112835 8.783 1.396 13.831 1.4063 -1.7123 -0.4456 47312TIP3 H212836 8.836 1.479 13.947 -1.5815 0.0811 -0.2683 47313TIP3 OH212837 9.178 1.194 1.715 -0.2499 0.0951 1.0544 47313TIP3 H112838 9.106 1.195 1.651 0.6965 0.8991 -0.0484 47313TIP3 H212839 9.190 1.286 1.739 -0.7122 -0.2163 2.5665 47314TIP3 OH212840 1.652 8.723 15.220 -0.0059 -0.9578 -0.5860 47314TIP3 H112841 1.716 8.792 15.240 0.5839 -1.4711 -0.6537 47314TIP3 H212842 1.595 8.721 15.297 -0.4340 0.0402 -0.8601 47315TIP3 OH212843 8.149 9.857 14.814 0.4474 0.2495 0.0747 47315TIP3 H112844 8.073 9.885 14.865 0.2459 -0.0171 -0.0747 47315TIP3 H212845 8.206 9.933 14.813 -0.5419 1.0190 -1.1720 47316TIP3 OH212846 8.393 10.896 1.643 0.7718 0.1871 0.0074 47316TIP3 H112847 8.328 10.828 1.658 0.2830 0.5844 -0.2890 47316TIP3 H212848 8.468 10.850 1.605 0.1061 -0.0589 -1.0474 47317TIP3 OH212849 10.996 6.052 3.373 -0.2215 0.5885 -0.2313 47317TIP3 H112850 10.944 6.111 3.427 -0.2128 1.3274 -1.0074 47317TIP3 H212851 10.933 5.988 3.341 0.0255 -0.7423 1.7949 47318TIP3 OH212852 1.113 2.089 4.086 -0.5710 -0.3824 0.6651 47318TIP3 H112853 1.020 2.067 4.092 -0.1649 -2.5164 -0.0477 47318TIP3 H212854 1.149 2.067 4.172 -0.4761 -0.9278 0.4891 47319TIP3 OH212855 1.872 8.927 3.796 -0.9756 -0.0921 -0.0072 47319TIP3 H112856 1.787 8.962 3.769 -0.5980 0.2322 -0.7922 47319TIP3 H212857 1.914 9.000 3.842 1.0631 1.7209 -4.2090 47320TIP3 OH212858 6.011 9.711 2.564 0.1413 -0.0135 -0.1118 47320TIP3 H112859 6.043 9.665 2.487 -1.0008 -3.5557 1.3162 47320TIP3 H212860 5.926 9.746 2.538 -0.1742 -1.0614 -0.5222 47321TIP3 OH212861 8.104 7.754 12.598 0.7146 0.2578 0.6685 47321TIP3 H112862 8.047 7.754 12.521 -1.3175 -1.9229 2.0095 47321TIP3 H212863 8.115 7.846 12.620 -0.3637 0.8480 -1.0513 47322TIP3 OH212864 6.306 1.568 14.586 0.1531 0.1169 -0.4232 47322TIP3 H112865 6.361 1.502 14.543 0.0046 -0.5341 0.3624 47322TIP3 H212866 6.222 1.524 14.599 0.5115 -0.1036 1.4901 47323TIP3 OH212867 10.770 8.996 10.854 0.0439 0.7964 0.2603 47323TIP3 H112868 10.738 8.999 10.945 -1.8256 0.2065 -0.3228 47323TIP3 H212869 10.845 9.054 10.853 -0.0612 1.0292 2.1331 47324TIP3 OH212870 10.172 2.263 12.949 0.0973 0.3266 0.4191 47324TIP3 H112871 10.167 2.195 13.016 -0.3652 0.5679 0.6302 47324TIP3 H212872 10.086 2.262 12.907 0.3780 0.1840 -0.1733 47325TIP3 OH212873 2.186 2.945 12.828 0.6951 -0.4679 0.4884 47325TIP3 H112874 2.233 2.923 12.909 3.8600 -1.0120 -1.3047 47325TIP3 H212875 2.224 2.886 12.762 -1.8830 -0.1872 -1.3989 47326TIP3 OH212876 5.848 9.301 6.010 -0.1119 -0.0126 0.1815 47326TIP3 H112877 5.790 9.373 6.034 -0.4810 0.3869 -1.7782 47326TIP3 H212878 5.802 9.223 6.040 0.8094 0.5198 3.3891 47327TIP3 OH212879 3.230 2.110 13.270 0.3877 0.2888 0.3093 47327TIP3 H112880 3.179 2.093 13.191 -0.9490 -2.0637 1.5774 47327TIP3 H212881 3.321 2.094 13.243 0.7128 4.6330 -1.9960 47328TIP3 OH212882 10.508 7.324 3.350 -0.3586 -0.1514 -0.5421 47328TIP3 H112883 10.528 7.299 3.441 -1.4799 0.6429 -0.0561 47328TIP3 H212884 10.419 7.358 3.354 -0.0750 0.7947 -1.7774 47329TIP3 OH212885 6.441 0.570 4.963 0.1269 0.2385 -0.3459 47329TIP3 H112886 6.450 0.548 5.055 -0.3651 1.4045 0.0066 47329TIP3 H212887 6.469 0.492 4.916 1.6221 0.0709 0.7773 47330TIP3 OH212888 1.908 11.958 5.117 -0.1921 0.3827 0.2131 47330TIP3 H112889 1.851 11.885 5.095 1.0030 -0.7537 0.7420 47330TIP3 H212890 1.923 12.003 5.034 -0.6822 -0.1654 -0.1775 47331TIP3 OH212891 8.519 10.166 10.997 0.3639 0.4696 0.2737 47331TIP3 H112892 8.507 10.227 11.070 0.9659 -0.5551 1.2652 47331TIP3 H212893 8.590 10.109 11.025 -0.3562 -0.8626 -0.5025 47332TIP3 OH212894 4.023 6.790 12.692 -0.1532 0.1998 -0.3349 47332TIP3 H112895 4.062 6.870 12.657 -0.3376 -0.6105 -2.5373 47332TIP3 H212896 4.073 6.719 12.652 -0.0926 -0.8174 1.4471 47333TIP3 OH212897 1.335 1.937 4.611 0.4257 0.6163 -0.4542 47333TIP3 H112898 1.282 1.954 4.689 -0.4090 1.9163 -1.2484 47333TIP3 H212899 1.382 1.856 4.630 -0.1541 0.6312 1.1776 47334TIP3 OH212900 8.813 0.195 2.736 0.2117 -0.1735 0.2884 47334TIP3 H112901 8.719 0.206 2.748 0.1010 0.9748 -1.2666 47334TIP3 H212902 8.843 0.151 2.815 -1.5512 -0.1006 1.0310 47335TIP3 OH212903 7.789 1.757 10.707 -0.6110 0.4284 0.1470 47335TIP3 H112904 7.767 1.667 10.685 -0.3668 0.6979 -1.3035 47335TIP3 H212905 7.709 1.793 10.745 -1.4347 0.2140 -1.3027 47336TIP3 OH212906 9.164 2.660 13.683 -0.3015 -0.6501 -0.1434 47336TIP3 H112907 9.178 2.600 13.757 0.2051 -0.6293 -0.2217 47336TIP3 H212908 9.091 2.621 13.635 -0.1435 -1.0696 -0.0519 47337TIP3 OH212909 5.987 0.553 3.330 -0.0572 -0.1125 -0.1659 47337TIP3 H112910 5.982 0.465 3.368 0.8482 -0.0766 0.0689 47337TIP3 H212911 5.903 0.593 3.351 -1.2398 -1.5311 -1.8559 47338TIP3 OH212912 4.604 1.943 13.791 -0.4539 -0.3083 0.1662 47338TIP3 H112913 4.578 1.858 13.755 -0.7338 0.2320 -0.9495 47338TIP3 H212914 4.699 1.940 13.795 -0.3606 -0.1569 -1.2735 47339TIP3 OH212915 2.103 11.275 1.823 -0.0934 0.3393 -0.4333 47339TIP3 H112916 2.129 11.278 1.915 -1.3823 -0.4706 -0.0142 47339TIP3 H212917 2.111 11.183 1.798 -0.9230 0.3409 -0.7580 47340TIP3 OH212918 0.987 6.048 6.437 -0.4178 0.1513 0.0153 47340TIP3 H112919 1.047 6.048 6.511 0.3483 -0.9778 -0.5682 47340TIP3 H212920 0.923 6.116 6.457 1.1017 1.4416 0.6157 47341TIP3 OH212921 10.524 12.069 3.099 0.6798 -0.0812 0.0981 47341TIP3 H112922 10.544 11.979 3.074 -0.4064 -1.3680 3.2914 47341TIP3 H212923 10.600 12.097 3.151 0.4444 0.3260 0.2295 47342TIP3 OH212924 2.583 10.118 3.423 -0.4432 0.2252 -0.1219 47342TIP3 H112925 2.678 10.119 3.429 -0.4117 -0.0719 -0.5056 47342TIP3 H212926 2.563 10.034 3.381 -0.8288 0.6031 -0.7092 47343TIP3 OH212927 3.291 0.768 15.177 -0.1296 0.3022 -0.1330 47343TIP3 H112928 3.239 0.830 15.127 -2.0576 -0.2243 1.1276 47343TIP3 H212929 3.247 0.684 15.165 1.6088 -0.5843 -0.6554 47344TIP3 OH212930 11.904 11.343 2.758 -0.3500 -0.3421 0.3283 47344TIP3 H112931 11.954 11.266 2.785 0.6786 0.2171 0.0648 47344TIP3 H212932 11.890 11.331 2.664 -0.4131 -0.3228 0.3348 47345TIP3 OH212933 11.513 7.488 13.722 0.2809 0.0545 0.0571 47345TIP3 H112934 11.479 7.401 13.740 -1.7215 0.9674 0.9146 47345TIP3 H212935 11.508 7.496 13.627 -2.1460 0.1919 0.1423 47346TIP3 OH212936 1.421 0.308 15.313 0.1680 -0.0673 0.5400 47346TIP3 H112937 1.379 0.356 15.384 -1.3253 -0.3341 -0.1263 47346TIP3 H212938 1.452 0.375 15.253 1.7300 0.1751 1.5492 47347TIP3 OH212939 10.919 7.950 10.979 0.0735 -0.0885 -0.6135 47347TIP3 H112940 10.940 8.026 10.924 0.7048 0.4344 0.3352 47347TIP3 H212941 10.832 7.970 11.014 0.5934 0.6218 0.3201 47348TIP3 OH212942 9.964 7.282 14.650 -0.2370 -0.3060 0.5534 47348TIP3 H112943 9.941 7.222 14.721 0.4381 -1.3479 -0.0632 47348TIP3 H212944 10.040 7.240 14.608 0.4861 1.1799 0.3183 47349TIP3 OH212945 2.695 1.693 13.365 -0.1214 -0.8249 -0.3556 47349TIP3 H112946 2.690 1.768 13.424 -0.9529 -1.6030 0.6045 47349TIP3 H212947 2.644 1.719 13.288 0.8497 0.1443 -0.7077 47350TIP3 OH212948 5.246 10.095 13.157 0.3232 0.3060 0.5736 47350TIP3 H112949 5.207 10.018 13.197 0.1959 0.3372 0.5102 47350TIP3 H212950 5.231 10.165 13.221 -1.6801 0.8148 -0.3670 47351TIP3 OH212951 7.148 3.541 2.839 0.0100 -0.1956 -0.1933 47351TIP3 H112952 7.145 3.445 2.837 -1.3985 -0.3705 2.9576 47351TIP3 H212953 7.057 3.568 2.828 0.1990 0.6798 0.2900 47352TIP3 OH212954 5.845 11.227 14.037 -0.5070 -0.0340 -0.1335 47352TIP3 H112955 5.840 11.137 14.069 -3.9686 0.2534 0.4903 47352TIP3 H212956 5.754 11.254 14.027 0.4278 2.9821 -1.5979 47353TIP3 OH212957 2.388 1.952 3.299 0.7138 -0.4910 -0.0990 47353TIP3 H112958 2.423 1.948 3.210 -0.6716 -2.1100 -0.6297 47353TIP3 H212959 2.297 1.979 3.288 -0.1868 -2.9637 0.5385 47354TIP3 OH212960 11.793 6.733 15.307 -0.2539 -0.8525 -0.1621 47354TIP3 H112961 11.736 6.806 15.328 0.0135 -0.6116 -0.2641 47354TIP3 H212962 11.841 6.761 15.230 0.8885 -0.5381 0.6299 47355TIP3 OH212963 9.861 4.984 11.002 0.2418 -0.1211 0.3414 47355TIP3 H112964 9.774 5.014 11.028 -0.1896 -0.9207 -0.1345 47355TIP3 H212965 9.846 4.930 10.925 1.1475 -0.4116 0.3532 47356TIP3 OH212966 0.328 10.375 2.209 0.3147 0.0207 -0.4699 47356TIP3 H112967 0.410 10.391 2.163 0.0576 -0.4726 -1.1188 47356TIP3 H212968 0.346 10.300 2.265 0.3400 -0.0237 -0.5374 47357TIP3 OH212969 9.666 6.859 0.500 -0.3994 0.0317 -0.4863 47357TIP3 H112970 9.667 6.953 0.516 0.6328 -0.0523 0.0349 47357TIP3 H212971 9.748 6.842 0.454 -0.5072 -0.6397 -0.4390 47358TIP3 OH212972 2.063 8.167 5.500 0.5526 -0.1265 -0.5841 47358TIP3 H112973 2.034 8.231 5.434 0.2160 1.2471 0.8419 47358TIP3 H212974 2.151 8.142 5.472 0.0018 -0.4464 -2.1553 47359TIP3 OH212975 8.215 0.896 13.832 -0.0176 0.2853 -0.1476 47359TIP3 H112976 8.194 0.807 13.859 -0.9253 0.6096 0.2522 47359TIP3 H212977 8.169 0.908 13.749 0.0230 0.4225 -0.1508 47360TIP3 OH212978 7.852 6.501 12.158 -0.3656 -0.0876 0.1474 47360TIP3 H112979 7.909 6.502 12.081 -0.3204 0.0931 0.1816 47360TIP3 H212980 7.801 6.581 12.151 1.3120 1.1937 1.5241 47361TIP3 OH212981 2.906 5.717 1.858 -0.1618 0.2482 0.2197 47361TIP3 H112982 2.832 5.767 1.826 0.2005 0.5813 -0.1111 47361TIP3 H212983 2.960 5.700 1.780 0.5336 0.7396 0.5797 47362TIP3 OH212984 7.031 9.854 2.939 0.4868 0.1577 -0.2828 47362TIP3 H112985 7.106 9.827 2.992 1.1905 5.3803 2.0052 47362TIP3 H212986 6.955 9.821 2.987 1.0555 -3.3266 -1.4708 47363TIP3 OH212987 0.810 9.428 13.228 0.1043 0.2658 0.6399 47363TIP3 H112988 0.903 9.423 13.206 0.5193 1.8776 1.8969 47363TIP3 H212989 0.808 9.419 13.323 -0.8752 1.8885 0.7911 47364TIP3 OH212990 2.789 9.061 3.272 0.2154 0.5211 -0.1943 47364TIP3 H112991 2.706 9.015 3.280 0.0262 0.9299 0.2357 47364TIP3 H212992 2.833 9.046 3.356 0.2421 0.9373 -0.1307 47365TIP3 OH212993 9.277 3.952 12.132 -0.0554 -0.7722 0.2902 47365TIP3 H112994 9.279 4.033 12.081 0.0545 -0.9866 -0.0466 47365TIP3 H212995 9.324 3.889 12.078 1.1833 -0.6757 1.1982 47366TIP3 OH212996 6.637 3.495 4.684 -0.1761 -0.4629 -0.0162 47366TIP3 H112997 6.730 3.497 4.659 -0.8910 -1.5082 -3.3874 47366TIP3 H212998 6.605 3.583 4.664 -0.4559 -0.9238 -1.7930 47367TIP3 OH212999 8.839 6.247 5.250 -0.1790 -0.2609 0.7601 47367TIP3 H113000 8.839 6.227 5.343 -1.2413 -2.5952 0.3365 47367TIP3 H213001 8.746 6.259 5.228 -0.2610 -2.5392 -0.4517 47368TIP3 OH213002 8.872 2.301 15.293 -0.2442 -0.7325 0.7337 47368TIP3 H113003 8.893 2.233 15.356 -2.5513 -1.7326 0.5328 47368TIP3 H213004 8.951 2.311 15.240 0.3823 -2.7922 1.2113 47369TIP3 OH213005 11.487 10.480 13.480 -0.3980 0.1628 0.5014 47369TIP3 H113006 11.558 10.486 13.544 0.3229 -1.3446 -0.1168 47369TIP3 H213007 11.414 10.526 13.522 0.6621 0.9866 1.5240 47370TIP3 OH213008 4.006 2.578 0.576 0.4387 0.4765 0.2545 47370TIP3 H113009 3.958 2.496 0.574 -0.0952 0.7824 0.4950 47370TIP3 H213010 4.059 2.576 0.496 0.1639 0.0605 0.0793 47371TIP3 OH213011 6.948 7.959 2.526 -0.3945 0.1955 -0.1833 47371TIP3 H113012 6.903 8.029 2.572 -1.2355 0.2171 -1.0029 47371TIP3 H213013 6.962 7.993 2.437 0.8934 0.0334 -0.0595 47372TIP3 OH213014 4.387 10.522 0.281 -0.1760 -0.0503 0.3024 47372TIP3 H113015 4.342 10.534 0.365 -1.8704 0.2855 -0.6034 47372TIP3 H213016 4.337 10.454 0.237 0.6498 -0.1742 -0.4783 47373TIP3 OH213017 2.067 8.263 3.192 -0.7964 0.4139 0.1740 47373TIP3 H113018 2.051 8.315 3.270 -1.5985 1.2935 -0.5377 47373TIP3 H213019 2.038 8.320 3.120 0.0470 -0.3201 -0.7614 47374TIP3 OH213020 7.648 11.865 9.061 -0.0676 0.6371 -0.0898 47374TIP3 H113021 7.604 11.949 9.072 -0.5685 0.1118 2.3331 47374TIP3 H213022 7.731 11.876 9.107 0.5521 0.2479 -1.0681 47375TIP3 OH213023 2.131 7.437 11.406 0.0766 0.3717 -0.5699 47375TIP3 H113024 2.211 7.411 11.450 0.4048 1.6234 -0.3933 47375TIP3 H213025 2.076 7.358 11.407 1.1453 -0.3905 -0.3721 47376TIP3 OH213026 10.786 1.615 5.931 0.0328 0.2035 0.0001 47376TIP3 H113027 10.825 1.701 5.913 -0.2873 0.5743 1.0181 47376TIP3 H213028 10.848 1.552 5.895 1.0329 0.8212 0.6190 47377TIP3 OH213029 10.072 8.486 14.869 0.3852 0.1032 -0.1235 47377TIP3 H113030 10.085 8.395 14.844 2.3096 0.9300 -2.5597 47377TIP3 H213031 9.984 8.508 14.838 0.2826 -0.6639 -0.3887 47378TIP3 OH213032 8.261 1.664 11.936 0.2580 0.6053 -0.2036 47378TIP3 H113033 8.202 1.728 11.897 -1.1006 0.3316 1.3198 47378TIP3 H213034 8.211 1.625 12.007 1.4765 -1.2893 -0.3050 47379TIP3 OH213035 0.597 3.208 0.518 -0.0144 -0.1564 0.1873 47379TIP3 H113036 0.659 3.244 0.453 -0.5214 0.6371 0.1258 47379TIP3 H213037 0.517 3.192 0.468 0.3036 -1.7573 0.1371 47380TIP3 OH213038 4.110 0.611 12.422 0.2010 -0.1252 0.1558 47380TIP3 H113039 4.166 0.572 12.355 -0.0031 -0.7538 0.3493 47380TIP3 H213040 4.157 0.597 12.504 0.1258 0.0339 0.2270 47381TIP3 OH213041 0.456 2.895 9.297 0.3258 -0.1653 -0.1569 47381TIP3 H113042 0.458 2.815 9.245 2.6731 -0.5367 0.3816 47381TIP3 H213043 0.444 2.965 9.233 0.5478 -0.7887 -0.8897 47382TIP3 OH213044 9.124 9.900 4.626 -0.1364 0.8467 -0.0218 47382TIP3 H113045 9.098 9.816 4.589 -1.2586 0.8073 0.8059 47382TIP3 H213046 9.202 9.881 4.677 -2.1838 -0.4400 2.8946 47383TIP3 OH213047 0.366 11.040 10.854 -0.2560 -0.5945 0.4934 47383TIP3 H113048 0.390 11.115 10.799 0.6730 -1.7290 -0.7122 47383TIP3 H213049 0.287 11.069 10.900 -0.7531 0.6122 -1.0218 47384TIP3 OH213050 10.897 2.776 13.940 0.6265 -0.3875 -0.6762 47384TIP3 H113051 10.948 2.856 13.932 0.5713 -0.2270 0.4091 47384TIP3 H213052 10.808 2.802 13.918 0.9087 -0.5789 -2.1666 47385TIP3 OH213053 8.840 9.652 12.624 -0.3301 0.0990 0.2392 47385TIP3 H113054 8.816 9.600 12.547 -0.6856 1.3018 -0.4996 47385TIP3 H213055 8.758 9.693 12.651 0.2572 1.7708 -0.3775 47386TIP3 OH213056 7.176 10.228 14.685 0.0434 0.1365 -0.2759 47386TIP3 H113057 7.197 10.141 14.717 -0.2082 -0.1128 -0.7797 47386TIP3 H213058 7.124 10.268 14.755 -1.1417 -0.6726 -0.6692 47387TIP3 OH213059 9.394 3.925 11.528 -0.0260 -0.2357 -0.6588 47387TIP3 H113060 9.480 3.967 11.529 0.1268 -0.5432 -0.9173 47387TIP3 H213061 9.364 3.928 11.619 0.3823 -0.3910 -0.5203 47388TIP3 OH213062 11.217 11.509 4.262 -0.1920 0.1944 -0.0186 47388TIP3 H113063 11.164 11.551 4.194 -1.0468 0.5788 0.8571 47388TIP3 H213064 11.307 11.537 4.243 -0.3907 0.1637 -1.0751 47389TIP3 OH213065 8.428 8.831 5.202 0.0103 0.4824 0.6399 47389TIP3 H113066 8.358 8.778 5.239 1.3876 -1.5077 0.5224 47389TIP3 H213067 8.384 8.887 5.137 -1.2837 -2.1071 -0.8726 47390TIP3 OH213068 11.229 6.390 14.716 -0.6496 -0.3387 0.4228 47390TIP3 H113069 11.264 6.302 14.706 1.1920 0.4341 -0.4157 47390TIP3 H213070 11.192 6.412 14.631 0.9663 0.4993 -0.1062 47391TIP3 OH213071 1.802 11.405 11.996 0.3385 0.0202 0.4776 47391TIP3 H113072 1.852 11.324 12.008 1.6620 0.3125 -2.2549 47391TIP3 H213073 1.826 11.459 12.071 -0.0671 -1.8160 2.0202 47392TIP3 OH213074 11.081 9.319 13.676 0.1730 -0.2588 -0.4302 47392TIP3 H113075 11.030 9.312 13.596 -0.9951 2.2500 -0.0007 47392TIP3 H213076 11.017 9.331 13.745 1.2369 0.0421 0.5410 47393TIP3 OH213077 4.462 11.752 13.440 0.0164 -0.3081 -0.0629 47393TIP3 H113078 4.530 11.819 13.444 -0.2150 -0.1429 1.7925 47393TIP3 H213079 4.510 11.669 13.430 0.3016 0.0718 -2.2983 47394TIP3 OH213080 4.491 0.338 12.419 0.0418 0.2750 0.5353 47394TIP3 H113081 4.528 0.271 12.360 -0.6869 0.9094 -0.6974 47394TIP3 H213082 4.559 0.405 12.426 -0.8544 1.5679 -1.9346 47395TIP3 OH213083 4.595 5.381 0.825 -0.2077 -0.6213 -0.0245 47395TIP3 H113084 4.671 5.439 0.830 1.1148 -2.2894 0.2325 47395TIP3 H213085 4.591 5.353 0.734 -1.5189 0.6686 -0.4050 47396TIP3 OH213086 2.795 7.812 1.457 0.0675 0.1070 -1.0124 47396TIP3 H113087 2.759 7.770 1.535 -0.6128 0.7076 -0.9971 47396TIP3 H213088 2.726 7.871 1.427 1.1742 1.6110 -0.7368 47397TIP3 OH213089 11.452 4.754 14.490 -0.0949 0.2356 -0.5769 47397TIP3 H113090 11.521 4.695 14.461 -1.2070 -0.9798 -0.8678 47397TIP3 H213091 11.372 4.702 14.484 -1.1744 1.8766 -1.1375 47398TIP3 OH213092 5.765 2.921 1.293 1.0222 -0.0314 0.5740 47398TIP3 H113093 5.731 2.991 1.348 0.7539 -1.8168 2.8620 47398TIP3 H213094 5.697 2.906 1.227 1.2232 1.9824 -0.1448 47399TIP3 OH213095 10.816 7.808 5.107 0.0050 0.3979 0.1168 47399TIP3 H113096 10.824 7.744 5.036 1.9176 -0.0082 0.6451 47399TIP3 H213097 10.775 7.760 5.179 0.3808 0.0803 0.1210 47400TIP3 OH213098 0.357 10.529 3.215 -0.1813 -0.7361 -0.2432 47400TIP3 H113099 0.380 10.553 3.126 -0.5907 1.4902 0.1975 47400TIP3 H213100 0.264 10.508 3.211 -0.2176 -0.5597 -0.3308 47401TIP3 OH213101 5.867 11.744 11.882 0.5186 -0.5712 -0.0292 47401TIP3 H113102 5.832 11.698 11.958 -1.0920 0.9786 0.2401 47401TIP3 H213103 5.952 11.778 11.910 -0.4863 0.8395 1.4774 47402TIP3 OH213104 5.017 1.981 14.551 -0.3048 0.3675 -0.1728 47402TIP3 H113105 5.056 2.056 14.596 1.9281 0.2965 -1.8063 47402TIP3 H213106 4.931 2.012 14.522 -0.4391 1.4545 1.2948 47403TIP3 OH213107 8.027 11.164 2.954 -0.0574 0.8306 -0.3302 47403TIP3 H113108 8.013 11.219 3.031 -1.2321 0.0470 0.0424 47403TIP3 H213109 7.997 11.217 2.881 -2.4501 0.2811 0.1573 47404TIP3 OH213110 5.052 6.991 13.540 0.4020 -0.3911 -0.6360 47404TIP3 H113111 4.993 6.962 13.609 2.3049 0.1170 1.3433 47404TIP3 H213112 4.997 7.041 13.480 -1.2789 -0.5170 0.7215 47405TIP3 OH213113 9.331 10.887 10.037 0.1604 0.3779 0.7928 47405TIP3 H113114 9.365 10.968 9.999 1.3250 0.4541 1.9050 47405TIP3 H213115 9.304 10.912 10.126 1.8653 -0.6955 1.6708 47406TIP3 OH213116 7.363 1.771 2.995 0.1747 0.0197 0.6952 47406TIP3 H113117 7.276 1.812 2.995 -0.5623 -1.4160 -0.8777 47406TIP3 H213118 7.352 1.694 3.052 -0.8837 -2.4743 -2.5749 47407TIP3 OH213119 6.560 8.411 14.617 0.2699 0.0116 0.5044 47407TIP3 H113120 6.651 8.443 14.612 -0.0316 0.7595 -1.0149 47407TIP3 H213121 6.525 8.426 14.529 -1.2122 -0.6483 0.9500 47408TIP3 OH213122 4.274 7.287 0.267 0.0580 -0.5447 0.2190 47408TIP3 H113123 4.273 7.312 0.175 0.7025 0.1228 0.3857 47408TIP3 H213124 4.314 7.362 0.312 0.2444 -1.0831 0.9706 47409TIP3 OH213125 3.554 2.280 11.650 -0.4605 0.3338 -0.7487 47409TIP3 H113126 3.626 2.220 11.631 0.3083 0.3763 1.7492 47409TIP3 H213127 3.517 2.300 11.564 1.4208 -1.0154 -1.9559 47410TIP3 OH213128 2.677 0.646 12.519 -0.2072 0.8662 0.0585 47410TIP3 H113129 2.731 0.662 12.442 0.1653 1.0393 0.3546 47410TIP3 H213130 2.587 0.655 12.488 -0.2454 -2.2815 -1.1637 47411TIP3 OH213131 11.719 4.651 3.769 -0.1628 0.3737 0.6151 47411TIP3 H113132 11.809 4.626 3.791 -0.7784 -1.4591 1.2982 47411TIP3 H213133 11.673 4.654 3.853 -0.5476 2.3003 0.3832 47412TIP3 OH213134 5.573 2.020 10.715 0.5172 -0.3451 -0.1371 47412TIP3 H113135 5.568 1.941 10.768 -0.3193 -0.7424 -0.7849 47412TIP3 H213136 5.497 2.072 10.743 1.0468 0.2300 0.2670 47413TIP3 OH213137 2.132 8.026 1.883 0.0394 -0.4641 0.1208 47413TIP3 H113138 2.039 8.008 1.876 0.2291 -1.6973 0.4818 47413TIP3 H213139 2.144 8.058 1.972 0.0436 -0.9906 0.3184 47414TIP3 OH213140 0.693 0.910 9.538 -0.1749 0.1672 0.4485 47414TIP3 H113141 0.679 0.947 9.450 -1.0788 0.7565 0.8317 47414TIP3 H213142 0.773 0.859 9.529 2.1244 3.4550 0.2585 47415TIP3 OH213143 9.445 9.603 5.205 0.0468 -0.0163 -0.1262 47415TIP3 H113144 9.525 9.555 5.186 -0.1639 0.3757 -2.2340 47415TIP3 H213145 9.382 9.570 5.141 -1.1413 0.5528 0.7062 47416TIP3 OH213146 0.953 4.122 0.795 0.5889 0.5164 -0.0444 47416TIP3 H113147 0.991 4.035 0.805 0.3863 0.4682 0.3327 47416TIP3 H213148 0.988 4.173 0.869 2.7065 1.5065 -1.6105 47417TIP3 OH213149 8.217 6.502 10.876 -0.2857 0.2796 0.6627 47417TIP3 H113150 8.202 6.534 10.965 0.3491 0.5006 0.6947 47417TIP3 H213151 8.157 6.429 10.866 0.6153 -0.6310 1.7596 47418TIP3 OH213152 8.338 1.876 10.434 0.0171 0.2077 0.4180 47418TIP3 H113153 8.357 1.811 10.366 0.3870 0.8030 -0.0550 47418TIP3 H213154 8.243 1.884 10.433 -0.0214 -0.2099 0.3709 47419TIP3 OH213155 4.017 1.782 1.978 0.2299 -0.3401 -0.0164 47419TIP3 H113156 4.081 1.737 2.033 2.4121 1.7157 -0.7176 47419TIP3 H213157 4.061 1.794 1.894 -1.0795 1.1070 -0.5471 47420TIP3 OH213158 0.644 6.815 13.474 -0.3251 -0.2344 0.2159 47420TIP3 H113159 0.735 6.811 13.445 -0.1002 -0.4377 0.9414 47420TIP3 H213160 0.633 6.904 13.506 -0.4199 -0.1739 0.0192 47421TIP3 OH213161 5.746 0.752 5.912 -0.3976 0.4634 0.3141 47421TIP3 H113162 5.710 0.752 6.001 0.0188 -0.2682 0.4827 47421TIP3 H213163 5.670 0.771 5.857 -1.4748 -2.7035 0.5171 47422TIP3 OH213164 10.865 7.786 13.063 0.3488 0.2553 -0.2289 47422TIP3 H113165 10.842 7.705 13.109 -2.9739 0.8648 -0.5710 47422TIP3 H213166 10.921 7.833 13.125 -1.3847 -0.3666 1.9485 47423TIP3 OH213167 4.453 3.778 3.524 0.3008 0.0058 0.3069 47423TIP3 H113168 4.525 3.765 3.585 2.1514 0.2771 -1.6693 47423TIP3 H213169 4.487 3.745 3.440 -1.3322 1.4658 -1.0094 47424TIP3 OH213170 3.656 2.268 0.620 -0.3796 0.0436 -0.0042 47424TIP3 H113171 3.709 2.330 0.671 1.0964 -1.5380 0.5104 47424TIP3 H213172 3.658 2.187 0.673 -1.0126 -0.8609 -1.3183 47425TIP3 OH213173 5.769 2.028 2.768 -0.0926 -0.5162 -0.3191 47425TIP3 H113174 5.815 1.964 2.714 -1.5156 -0.3146 -1.8747 47425TIP3 H213175 5.823 2.107 2.763 -0.5607 -0.2637 -2.1572 47426TIP3 OH213176 11.159 7.735 2.032 -0.1948 -0.0770 0.0244 47426TIP3 H113177 11.121 7.819 2.059 0.7982 -0.1708 1.9408 47426TIP3 H213178 11.084 7.681 2.008 -0.9516 0.9603 0.0076 47427TIP3 OH213179 7.666 1.501 10.019 -0.1119 -0.3695 -0.2681 47427TIP3 H113180 7.721 1.538 9.950 -1.1372 0.7017 -0.5633 47427TIP3 H213181 7.657 1.409 9.996 -2.3182 0.3582 -2.9824 47428TIP3 OH213182 9.633 6.081 3.553 0.0062 -0.1227 0.0229 47428TIP3 H113183 9.695 6.071 3.625 0.7791 -1.0951 -0.7585 47428TIP3 H213184 9.605 6.173 3.558 1.9773 0.5216 0.0370 47429TIP3 OH213185 9.534 2.962 0.083 -0.1203 0.0368 -0.3034 47429TIP3 H113186 9.481 2.986 0.159 0.9548 0.6694 0.2853 47429TIP3 H213187 9.570 2.876 0.105 0.7548 0.5189 0.2623 47430TIP3 OH213188 2.480 8.996 14.012 0.3217 -0.2257 -0.0374 47430TIP3 H113189 2.400 9.048 14.005 1.5778 1.9007 0.3755 47430TIP3 H213190 2.458 8.912 13.972 -2.2644 0.0604 0.6059 47431TIP3 OH213191 6.505 7.755 11.541 -0.3585 -0.0190 0.1834 47431TIP3 H113192 6.486 7.769 11.633 -0.4955 -2.2685 0.5318 47431TIP3 H213193 6.498 7.661 11.528 1.1409 0.0723 -1.7988 47432TIP3 OH213194 7.668 9.317 1.461 -0.1792 0.1763 -0.0337 47432TIP3 H113195 7.614 9.257 1.411 -0.6073 -0.1713 0.8216 47432TIP3 H213196 7.751 9.321 1.413 0.3882 -2.2076 0.6000 47433TIP3 OH213197 0.114 0.111 0.573 0.2739 -0.3336 -0.5448 47433TIP3 H113198 0.022 0.116 0.599 0.3813 -1.5811 0.1472 47433TIP3 H213199 0.112 0.120 0.477 -0.5918 -0.5328 -0.5517 47434TIP3 OH213200 8.915 7.241 12.941 -0.5703 -0.1405 0.1549 47434TIP3 H113201 8.875 7.249 13.027 -0.8832 -1.5873 0.1841 47434TIP3 H213202 8.841 7.242 12.880 -0.3202 1.3023 -0.1515 47435TIP3 OH213203 0.015 3.358 13.211 -0.0443 -0.4263 -0.2920 47435TIP3 H113204 0.068 3.420 13.161 -0.3158 -1.4329 -1.9086 47435TIP3 H213205 0.065 3.277 13.210 0.2500 -0.3202 1.6936 47436TIP3 OH213206 2.283 7.522 11.859 -0.1958 0.0527 -0.4038 47436TIP3 H113207 2.353 7.458 11.872 -0.6671 -0.5107 -0.5728 47436TIP3 H213208 2.326 7.607 11.866 0.2234 -0.2610 1.0818 47437TIP3 OH213209 8.439 10.841 2.111 0.5427 0.2376 -0.5442 47437TIP3 H113210 8.500 10.888 2.168 0.8392 0.3679 -0.9639 47437TIP3 H213211 8.495 10.778 2.064 0.0867 -0.8963 0.3771 47438TIP3 OH213212 6.445 2.680 1.202 0.5467 -0.0523 0.0709 47438TIP3 H113213 6.387 2.692 1.278 -0.5685 0.1868 -0.7897 47438TIP3 H213214 6.532 2.704 1.235 0.2292 -0.6868 1.4754 47439TIP3 OH213215 2.644 10.874 2.104 0.0823 -0.1969 0.3690 47439TIP3 H113216 2.725 10.868 2.052 0.3958 0.6987 0.7298 47439TIP3 H213217 2.651 10.803 2.167 0.7299 0.0335 0.5688 47440TIP3 OH213218 9.937 4.178 15.312 0.5578 0.2156 0.4914 47440TIP3 H113219 9.993 4.240 15.359 0.6767 0.7416 -0.3228 47440TIP3 H213220 9.947 4.202 15.220 -0.2846 -0.2886 0.2572 47441TIP3 OH213221 1.475 0.605 1.007 0.0193 -0.1394 0.2009 47441TIP3 H113222 1.448 0.684 0.960 0.6555 -0.8346 -1.4130 47441TIP3 H213223 1.463 0.626 1.100 3.4767 3.1570 0.1192 47442TIP3 OH213224 5.164 3.709 3.379 -0.2676 -0.0430 0.7097 47442TIP3 H113225 5.168 3.781 3.316 0.5666 -0.3725 0.3682 47442TIP3 H213226 5.100 3.737 3.445 -0.7020 0.5622 0.0369 47443TIP3 OH213227 10.011 5.410 3.083 0.2761 0.7612 0.0292 47443TIP3 H113228 10.079 5.474 3.059 1.0948 0.0311 0.3455 47443TIP3 H213229 9.944 5.420 3.015 1.2746 0.6456 -1.0013 47444TIP3 OH213230 9.998 10.428 10.417 0.5036 0.4088 0.0435 47444TIP3 H113231 10.014 10.467 10.503 1.2450 -1.9164 1.0301 47444TIP3 H213232 10.085 10.410 10.383 0.2009 1.0223 -1.0965 47445TIP3 OH213233 3.983 7.851 4.016 0.7554 -0.2505 0.1406 47445TIP3 H113234 4.044 7.922 4.037 -1.1290 1.0634 1.5130 47445TIP3 H213235 3.982 7.797 4.095 -0.3082 0.1168 0.3945 47446TIP3 OH213236 5.790 10.511 14.361 -0.0530 0.0355 0.3188 47446TIP3 H113237 5.812 10.450 14.291 -2.1282 0.0875 -0.4693 47446TIP3 H213238 5.869 10.563 14.374 0.1284 0.7267 -2.7594 47447TIP3 OH213239 10.961 5.887 14.808 0.3246 -0.7705 0.6230 47447TIP3 H113240 10.998 5.890 14.720 0.0231 -0.9486 0.4911 47447TIP3 H213241 10.966 5.794 14.833 0.8942 -0.6479 1.0018 47448TIP3 OH213242 12.114 0.899 14.250 -0.0277 -0.0117 0.3126 47448TIP3 H113243 12.048 0.967 14.267 0.8259 0.9198 0.0321 47448TIP3 H213244 0.021 0.918 14.161 1.9417 0.7643 1.1069 47449TIP3 OH213245 10.004 3.353 12.397 -0.3881 -0.0628 -0.0922 47449TIP3 H113246 10.020 3.380 12.306 -0.3318 -0.2618 -0.1441 47449TIP3 H213247 10.033 3.427 12.450 -0.0341 -0.1035 -0.2221 47450TIP3 OH213248 0.490 1.930 2.785 -0.0558 -0.2073 0.6810 47450TIP3 H113249 0.565 1.897 2.736 -1.4806 0.5664 -2.3019 47450TIP3 H213250 0.527 1.990 2.850 1.8882 0.8888 -1.3094 47451TIP3 OH213251 8.016 3.894 12.306 -0.2083 -0.1370 0.7925 47451TIP3 H113252 8.065 3.974 12.323 -1.1339 0.5027 0.4934 47451TIP3 H213253 7.932 3.907 12.351 -1.3165 0.1056 -1.2456 47452TIP3 OH213254 1.909 3.344 9.732 0.0553 0.5427 -0.0446 47452TIP3 H113255 1.986 3.290 9.717 1.3260 2.0051 0.9230 47452TIP3 H213256 1.845 3.285 9.772 1.7805 -0.0452 2.0424 47453TIP3 OH213257 6.251 2.570 2.645 0.0149 0.3304 -0.4298 47453TIP3 H113258 6.277 2.653 2.686 -0.0445 -0.0428 0.3818 47453TIP3 H213259 6.197 2.527 2.711 0.2082 -0.4511 -0.7744 47454TIP3 OH213260 11.312 5.237 0.233 -0.3983 -0.2210 0.0034 47454TIP3 H113261 11.406 5.217 0.228 -0.3183 0.1611 -0.1075 47454TIP3 H213262 11.310 5.331 0.254 -0.7566 -0.2533 0.1135 47455TIP3 OH213263 7.220 1.584 14.311 0.3419 -0.0142 0.2135 47455TIP3 H113264 7.305 1.574 14.267 0.1639 -1.1436 0.0876 47455TIP3 H213265 7.210 1.504 14.362 -0.5858 0.1771 0.3525 47456TIP3 OH213266 6.701 2.612 10.994 0.0932 0.8830 0.2291 47456TIP3 H113267 6.750 2.656 11.064 0.5176 0.3208 0.2891 47456TIP3 H213268 6.716 2.519 11.009 -2.2321 0.5946 1.1548 47457TIP3 OH213269 7.823 1.468 10.667 -0.2560 0.6609 0.1028 47457TIP3 H113270 7.754 1.425 10.616 -1.3571 1.5717 0.7659 47457TIP3 H213271 7.904 1.428 10.637 -1.0838 -0.5310 -0.6196 47458TIP3 OH213272 0.900 7.839 0.455 0.2288 -0.0053 -0.8522 47458TIP3 H113273 0.811 7.803 0.450 -0.3033 1.0931 0.1831 47458TIP3 H213274 0.919 7.868 0.366 -0.8067 0.5152 -0.9265 47459TIP3 OH213275 9.659 2.878 12.227 0.4666 0.1908 -0.4721 47459TIP3 H113276 9.633 2.814 12.293 0.2831 -0.6652 -1.3631 47459TIP3 H213277 9.754 2.866 12.217 0.6647 0.9747 0.3018 47460TIP3 OH213278 0.166 5.941 1.239 -0.2191 0.0163 -0.1130 47460TIP3 H113279 0.108 6.017 1.224 0.0901 0.1968 -0.3987 47460TIP3 H213280 0.108 5.875 1.277 -0.6131 0.2029 -0.3766 47461TIP3 OH213281 0.419 11.184 5.020 0.4404 -0.3780 -0.5934 47461TIP3 H113282 0.421 11.095 4.983 -0.5604 0.1449 -2.0168 47461TIP3 H213283 0.326 11.200 5.037 0.7026 0.1123 0.4414 47462TIP3 OH213284 1.032 3.129 4.249 -0.1403 -0.1293 -0.3463 47462TIP3 H113285 1.028 3.036 4.226 0.1189 -0.4635 0.8845 47462TIP3 H213286 0.990 3.134 4.334 -0.4413 0.9500 -0.5457 47463TIP3 OH213287 8.540 6.245 11.219 -0.1877 -0.0970 -0.5025 47463TIP3 H113288 8.451 6.275 11.197 0.9404 3.2903 -1.0725 47463TIP3 H213289 8.563 6.296 11.297 1.3085 -0.8138 -0.4453 47464TIP3 OH213290 1.193 10.492 1.390 -0.3416 0.1900 -0.4410 47464TIP3 H113291 1.138 10.558 1.348 0.6702 0.4834 -1.3621 47464TIP3 H213292 1.210 10.527 1.477 -1.2497 0.2991 -0.3040 47465TIP3 OH213293 7.481 4.947 12.979 -0.3569 0.0030 -0.3788 47465TIP3 H113294 7.498 4.902 12.896 -1.6840 0.2170 -0.7943 47465TIP3 H213295 7.445 5.032 12.953 -1.2433 -0.1174 0.3926 47466TIP3 OH213296 10.282 5.039 12.084 -0.0813 0.5119 0.3756 47466TIP3 H113297 10.258 4.986 12.160 -1.0484 0.2631 -0.0845 47466TIP3 H213298 10.222 5.011 12.015 0.7251 0.7886 -0.4675 47467TIP3 OH213299 9.445 8.774 10.767 0.2957 0.1222 -0.0113 47467TIP3 H113300 9.457 8.836 10.695 -0.0865 -1.7163 -1.7629 47467TIP3 H213301 9.351 8.779 10.787 -0.1650 -1.2456 -1.5589 47468TIP3 OH213302 8.277 3.994 1.636 0.7905 -0.2388 0.3946 47468TIP3 H113303 8.281 4.001 1.732 2.1280 -1.6395 0.4798 47468TIP3 H213304 8.369 3.995 1.608 0.6254 -3.0902 -0.5678 47469TIP3 OH213305 0.503 5.475 3.562 -0.2353 0.4031 0.1457 47469TIP3 H113306 0.524 5.568 3.554 -1.3698 0.5742 -1.3638 47469TIP3 H213307 0.579 5.430 3.525 -0.9186 0.8784 -1.9697 47470TIP3 OH213308 7.662 3.710 12.615 0.1066 0.4264 0.2751 47470TIP3 H113309 7.683 3.744 12.702 0.0262 0.4975 0.2665 47470TIP3 H213310 7.589 3.649 12.630 -1.4186 2.0874 -0.0241 47471TIP3 OH213311 7.833 8.223 1.297 0.2262 -0.6832 -0.2239 47471TIP3 H113312 7.853 8.148 1.353 -2.5571 -1.3947 -0.0405 47471TIP3 H213313 7.856 8.194 1.209 1.2158 -0.9158 0.1026 47472TIP3 OH213314 2.564 11.325 10.558 0.0902 -0.1190 0.2343 47472TIP3 H113315 2.560 11.232 10.581 -0.1400 0.3102 2.0830 47472TIP3 H213316 2.493 11.337 10.494 -1.1523 -0.8491 1.4256 47473TIP3 OH213317 0.195 3.697 2.044 -0.3444 -0.8025 -0.0403 47473TIP3 H113318 0.171 3.716 1.953 0.6360 -2.9495 -0.8051 47473TIP3 H213319 0.262 3.763 2.064 -0.2087 -0.6081 -1.0553 47474TIP3 OH213320 6.336 10.451 1.832 0.2259 0.6283 -0.8141 47474TIP3 H113321 6.261 10.492 1.876 -0.0753 -0.8409 0.1172 47474TIP3 H213322 6.338 10.492 1.746 -2.1494 0.1731 -1.1647 47475TIP3 OH213323 2.497 3.083 3.392 -0.3976 0.5899 -0.7925 47475TIP3 H113324 2.449 3.070 3.474 1.9871 -0.2813 0.5669 47475TIP3 H213325 2.483 3.175 3.371 -3.2633 0.2087 -0.9486 47476TIP3 OH213326 0.666 1.226 2.201 0.0934 0.0855 0.1422 47476TIP3 H113327 0.669 1.315 2.166 -1.9025 0.0132 -0.3405 47476TIP3 H213328 0.680 1.236 2.295 -1.7892 1.1233 0.3371 47477TIP3 OH213329 11.807 3.077 2.069 -0.2251 -0.1903 -0.0417 47477TIP3 H113330 11.898 3.099 2.049 0.4451 -2.3730 0.2741 47477TIP3 H213331 11.774 3.152 2.117 1.2350 0.8798 -0.6368 47478TIP3 OH213332 6.394 3.690 11.955 -0.3038 -0.3065 0.6003 47478TIP3 H113333 6.489 3.682 11.964 -0.3309 -0.1425 1.0482 47478TIP3 H213334 6.368 3.612 11.906 0.1028 -0.1765 0.1670 47479TIP3 OH213335 0.983 5.011 0.990 -0.5737 0.4109 0.1164 47479TIP3 H113336 0.918 5.081 0.990 1.8375 2.8539 -2.1009 47479TIP3 H213337 1.000 4.994 1.083 -1.3651 2.6508 0.7258 47480TIP3 OH213338 9.855 10.297 2.091 0.0251 0.4849 -0.1545 47480TIP3 H113339 9.916 10.326 2.023 0.3978 0.4579 0.1600 47480TIP3 H213340 9.853 10.202 2.083 3.7013 -0.0677 2.7892 47481TIP3 OH213341 5.166 9.538 2.156 -0.1908 1.1720 0.0178 47481TIP3 H113342 5.209 9.591 2.089 -1.4075 1.5477 -0.4946 47481TIP3 H213343 5.214 9.455 2.155 1.7165 2.1786 0.7972 47482TIP3 OH213344 9.878 9.237 12.077 -0.2714 -0.6053 -0.0856 47482TIP3 H113345 9.855 9.265 11.989 -1.6490 0.7926 0.6804 47482TIP3 H213346 9.833 9.153 12.088 -1.6225 0.0914 -0.0953 47483TIP3 OH213347 4.978 9.683 4.268 -1.0461 -0.2072 0.2186 47483TIP3 H113348 4.964 9.700 4.361 -0.8289 -1.4803 0.5056 47483TIP3 H213349 5.072 9.666 4.261 -1.4695 -2.9190 0.2953 47484TIP3 OH213350 5.201 3.491 12.825 -0.5107 -0.3958 -0.0365 47484TIP3 H113351 5.158 3.407 12.838 -0.6119 -0.6847 -1.9461 47484TIP3 H213352 5.293 3.474 12.844 -0.6328 -0.7672 0.2396 47485TIP3 OH213353 2.789 0.737 3.657 0.2301 0.0339 0.5862 47485TIP3 H113354 2.740 0.765 3.734 -1.4392 2.1813 -1.1173 47485TIP3 H213355 2.872 0.784 3.663 0.7473 -0.9673 1.7615 47486TIP3 OH213356 1.273 6.687 4.461 -0.0234 -0.2458 0.1279 47486TIP3 H113357 1.351 6.680 4.516 0.8496 0.1005 -1.0297 47486TIP3 H213358 1.305 6.718 4.377 -1.6248 1.6426 0.1289 47487TIP3 OH213359 9.116 6.775 12.341 -0.0152 0.6000 0.0049 47487TIP3 H113360 9.088 6.833 12.412 0.3903 0.5254 0.2301 47487TIP3 H213361 9.156 6.700 12.386 1.5768 1.2146 -0.3030 47488TIP3 OH213362 8.783 4.296 1.933 -0.2656 0.0407 0.1415 47488TIP3 H113363 8.747 4.246 2.006 -0.4142 0.5186 0.4020 47488TIP3 H213364 8.722 4.369 1.922 -0.8410 -0.6238 -1.1762 47489TIP3 OH213365 8.370 5.442 11.482 0.1474 -0.5647 -0.2140 47489TIP3 H113366 8.289 5.445 11.532 -0.5446 0.9244 -1.3512 47489TIP3 H213367 8.393 5.534 11.468 -0.0357 -0.8622 -3.1085 47490TIP3 OH213368 9.008 4.521 3.764 0.1972 -0.3467 -0.2483 47490TIP3 H113369 9.033 4.430 3.777 -2.6411 -1.3463 -1.0463 47490TIP3 H213370 9.024 4.537 3.671 -1.1340 -0.7080 -0.5593 47491TIP3 OH213371 10.343 9.526 3.182 -0.3896 0.5888 0.1487 47491TIP3 H113372 10.270 9.513 3.243 -0.4751 0.3797 0.0013 47491TIP3 H213373 10.421 9.506 3.235 -0.4920 -0.0487 0.0623 47492TIP3 OH213374 10.407 0.834 11.471 -0.6201 0.0563 0.0875 47492TIP3 H113375 10.394 0.903 11.535 -2.4080 -0.7014 0.5912 47492TIP3 H213376 10.502 0.823 11.467 -0.3542 1.7466 0.8109 47493TIP3 OH213377 10.606 5.215 11.817 -0.2841 0.0513 0.0992 47493TIP3 H113378 10.639 5.153 11.882 -0.5631 0.7461 0.9327 47493TIP3 H213379 10.514 5.229 11.842 -0.4566 0.1523 -0.5822 47494TIP3 OH213380 9.424 2.536 12.257 0.3039 -0.7792 -0.4088 47494TIP3 H113381 9.448 2.491 12.339 0.8857 0.7109 0.2738 47494TIP3 H213382 9.355 2.597 12.283 3.2504 2.7327 -0.0071 47495TIP3 OH213383 7.163 4.558 12.086 -0.0315 0.1929 -0.3758 47495TIP3 H113384 7.147 4.623 12.154 0.6920 0.2860 -0.2818 47495TIP3 H213385 7.079 4.548 12.042 -0.4881 0.2136 0.4559 47496TIP3 OH213386 10.611 3.506 6.054 -0.4008 -0.1413 -0.4799 47496TIP3 H113387 10.527 3.490 6.011 0.6620 -2.9675 -1.7333 47496TIP3 H213388 10.623 3.431 6.111 0.6133 1.0173 0.9074 47497TIP3 OH213389 0.270 9.700 3.519 -0.3164 0.2359 -0.1689 47497TIP3 H113390 0.206 9.632 3.541 -0.7104 0.7103 0.1802 47497TIP3 H213391 0.327 9.660 3.454 -1.1237 -0.1178 -0.6721 47498TIP3 OH213392 2.676 0.156 4.851 -1.3558 0.8503 0.0340 47498TIP3 H113393 2.589 0.117 4.862 -1.2591 0.6116 -0.0326 47498TIP3 H213394 2.692 0.202 4.933 -0.9253 -0.3548 0.6652 47499TIP3 OH213395 0.607 4.970 12.166 0.1196 -0.4631 0.0126 47499TIP3 H113396 0.568 4.942 12.083 0.2853 -1.9116 0.3900 47499TIP3 H213397 0.588 4.898 12.226 0.7779 0.1655 0.9944 47500TIP3 OH213398 4.407 0.364 1.402 -0.0028 0.4901 0.0888 47500TIP3 H113399 4.379 0.298 1.338 -1.8827 1.8993 -0.6302 47500TIP3 H213400 4.421 0.315 1.483 -0.3703 -0.9227 -0.6722 47501TIP3 OH213401 2.559 11.618 14.814 -0.2552 0.2703 0.4896 47501TIP3 H113402 2.557 11.559 14.738 -0.3934 1.0009 -0.0893 47501TIP3 H213403 2.488 11.587 14.870 -0.9021 0.4123 -0.2272 47502TIP3 OH213404 5.012 8.414 14.396 -0.5606 -0.0606 -0.2737 47502TIP3 H113405 4.966 8.496 14.377 0.1547 0.2013 -0.9488 47502TIP3 H213406 5.093 8.442 14.439 -2.0363 -0.6213 3.2097 47503TIP3 OH213407 6.083 1.058 8.844 0.0004 0.3603 0.4912 47503TIP3 H113408 5.994 1.021 8.849 -0.0540 0.5242 0.7706 47503TIP3 H213409 6.127 1.006 8.777 -0.8094 1.3341 -0.8498 47504TIP3 OH213410 5.080 2.136 15.294 0.8440 -0.3972 -0.3748 47504TIP3 H113411 5.077 2.040 15.302 2.3039 -0.4835 -0.5643 47504TIP3 H213412 5.027 2.154 15.217 -0.6459 -0.9033 0.4867 47505TIP3 OH213413 1.434 2.328 2.772 -0.4963 -0.4098 0.1293 47505TIP3 H113414 1.431 2.240 2.735 -2.6151 0.2014 -1.3842 47505TIP3 H213415 1.345 2.361 2.760 0.1887 1.8595 0.8446 47506TIP3 OH213416 9.081 10.342 10.659 0.0555 0.3380 0.3250 47506TIP3 H113417 9.135 10.294 10.722 -0.1997 0.2977 0.5147 47506TIP3 H213418 9.120 10.322 10.574 -2.2123 -3.3127 -0.0957 47507TIP3 OH213419 8.260 3.400 9.756 0.0239 0.0635 0.7372 47507TIP3 H113420 8.272 3.423 9.664 0.8789 0.2795 0.8958 47507TIP3 H213421 8.343 3.424 9.798 0.1199 -1.2406 1.3215 47508TIP3 OH213422 2.064 4.098 10.441 0.4350 -0.0052 -0.2429 47508TIP3 H113423 2.042 4.031 10.376 1.3378 -0.3691 -0.1791 47508TIP3 H213424 1.984 4.150 10.449 -0.3512 -1.1996 -0.1312 47509TIP3 OH213425 8.753 4.423 14.010 -0.1480 0.2748 0.3383 47509TIP3 H113426 8.821 4.488 13.992 -1.0708 1.5097 1.1343 47509TIP3 H213427 8.698 4.464 14.076 -1.3364 -0.9327 0.1364 47510TIP3 OH213428 4.921 1.775 13.461 -0.3354 -0.2528 0.0405 47510TIP3 H113429 4.954 1.782 13.372 -1.0917 -0.4913 -0.2668 47510TIP3 H213430 4.830 1.805 13.455 -0.5360 -0.7239 0.6336 47511TIP3 OH213431 1.139 11.882 13.171 0.3734 0.1473 -1.3681 47511TIP3 H113432 1.124 11.904 13.264 -1.6005 1.0078 -1.8214 47511TIP3 H213433 1.227 11.914 13.153 0.4111 0.8854 -0.0328 47512TIP3 OH213434 6.368 4.944 4.213 0.2184 0.1130 -0.0369 47512TIP3 H113435 6.370 5.014 4.277 -0.1321 1.4909 -1.4754 47512TIP3 H213436 6.278 4.912 4.215 0.8822 -1.8837 2.1901 47513TIP3 OH213437 3.731 9.924 10.409 0.6803 0.3610 -0.6822 47513TIP3 H113438 3.808 9.972 10.380 0.9952 0.5085 0.3576 47513TIP3 H213439 3.706 9.871 10.333 1.1868 1.0770 -1.3636 47514TIP3 OH213440 1.255 2.116 5.637 0.4883 -0.1481 -0.1999 47514TIP3 H113441 1.213 2.070 5.564 0.5522 1.0668 -1.0309 47514TIP3 H213442 1.348 2.098 5.626 0.3581 -1.5233 0.7120 47515TIP3 OH213443 0.036 5.022 4.584 -0.2698 -0.4300 0.0714 47515TIP3 H113444 0.091 5.069 4.521 -0.6680 -0.4419 -0.2901 47515TIP3 H213445 12.070 5.032 4.550 -0.4848 -0.4821 0.6034 47516TIP3 OH213446 3.684 9.073 3.915 -0.4187 0.4951 0.3205 47516TIP3 H113447 3.632 9.084 3.995 1.2517 1.5713 1.3290 47516TIP3 H213448 3.673 9.156 3.868 0.8564 0.9988 0.8682 47517TIP3 OH213449 6.972 11.940 4.476 -0.1981 -0.8275 -0.2698 47517TIP3 H113450 7.013 11.924 4.561 1.0846 -0.1350 -0.7267 47517TIP3 H213451 6.879 11.953 4.496 0.0908 -0.6474 1.0315 47518TIP3 OH213452 5.100 4.023 4.788 0.0576 -0.5134 -0.1862 47518TIP3 H113453 5.088 3.930 4.803 1.8106 -0.9000 -0.9302 47518TIP3 H213454 5.135 4.029 4.699 0.4935 0.8137 0.0436 47519TIP3 OH213455 11.291 2.527 5.896 -0.5631 0.0509 0.6252 47519TIP3 H113456 11.351 2.557 5.827 0.8423 -0.7211 1.4462 47519TIP3 H213457 11.212 2.580 5.885 0.3630 1.2816 -0.3701 47520TIP3 OH213458 1.396 5.674 12.922 -0.1548 0.1891 0.2013 47520TIP3 H113459 1.365 5.751 12.971 -0.2986 0.6679 -0.6192 47520TIP3 H213460 1.458 5.710 12.859 0.3505 -0.4778 0.3173 47521TIP3 OH213461 11.639 2.329 9.950 -0.0684 -0.4044 0.2441 47521TIP3 H113462 11.713 2.384 9.926 -0.6162 0.2960 0.1196 47521TIP3 H213463 11.678 2.245 9.973 0.6882 -0.3002 -0.6020 47522TIP3 OH213464 8.253 1.237 4.386 0.0891 0.0913 -0.0663 47522TIP3 H113465 8.172 1.252 4.337 0.2835 0.2833 -0.3335 47522TIP3 H213466 8.273 1.322 4.426 -0.1937 -0.1224 0.5381 47523TIP3 OH213467 8.078 10.063 12.691 -0.1751 -0.1831 -0.1717 47523TIP3 H113468 8.060 9.978 12.650 1.1884 -0.0897 -1.0364 47523TIP3 H213469 8.065 10.126 12.621 -0.6585 0.2838 0.3308 47524TIP3 OH213470 11.388 6.439 13.679 -0.1603 -0.4916 0.0656 47524TIP3 H113471 11.344 6.455 13.762 -1.6867 1.0923 -0.9588 47524TIP3 H213472 11.318 6.447 13.613 1.4108 0.9889 -1.5583 47525TIP3 OH213473 9.329 2.275 3.039 -0.0392 -0.1881 -0.1896 47525TIP3 H113474 9.396 2.228 2.989 0.7560 -1.8642 2.2726 47525TIP3 H213475 9.379 2.339 3.091 -0.9705 2.5011 -2.3726 47526TIP3 OH213476 10.722 5.393 3.985 0.1627 -0.1563 0.4737 47526TIP3 H113477 10.746 5.310 4.025 -1.9712 -1.2177 -0.2885 47526TIP3 H213478 10.805 5.432 3.959 1.3658 -1.1081 2.5777 47527TIP3 OH213479 4.227 11.563 12.078 -0.4913 -0.1890 0.1318 47527TIP3 H113480 4.221 11.657 12.063 0.7770 -0.2033 -0.5751 47527TIP3 H213481 4.318 11.547 12.102 -0.6752 -1.2460 0.1925 47528TIP3 OH213482 1.164 1.781 4.369 -0.1360 -0.1813 -0.7094 47528TIP3 H113483 1.176 1.875 4.350 1.4616 -0.2153 -0.0813 47528TIP3 H213484 1.170 1.775 4.464 -1.7647 -0.7696 -0.6133 47529TIP3 OH213485 5.831 10.749 2.510 0.0451 0.2784 -0.1348 47529TIP3 H113486 5.900 10.780 2.451 1.0840 0.0360 0.9205 47529TIP3 H213487 5.761 10.813 2.501 1.3103 1.8086 0.4330 47530TIP3 OH213488 4.538 4.244 3.080 -0.0703 -0.3386 -0.1276 47530TIP3 H113489 4.456 4.221 3.124 1.5457 -1.1330 2.7833 47530TIP3 H213490 4.546 4.180 3.009 -2.1541 0.0742 -0.7992 47531TIP3 OH213491 8.694 6.120 15.301 0.0246 -0.0507 0.1507 47531TIP3 H113492 8.668 6.196 15.249 -0.6648 -0.2516 0.1966 47531TIP3 H213493 8.646 6.047 15.262 1.0749 -0.5594 -0.2231 47532TIP3 OH213494 9.203 9.394 1.492 -0.2785 0.4132 -0.5498 47532TIP3 H113495 9.111 9.375 1.470 -0.0712 -2.8301 0.8333 47532TIP3 H213496 9.253 9.332 1.438 0.7524 -0.9118 1.7806 47533TIP3 OH213497 10.507 2.794 12.159 0.0813 -0.0621 -0.2942 47533TIP3 H113498 10.493 2.774 12.066 -0.1839 -1.1711 -0.0231 47533TIP3 H213499 10.449 2.735 12.206 1.1582 -0.4287 0.6278 47534TIP3 OH213500 10.515 6.550 11.152 0.3100 0.0436 0.6131 47534TIP3 H113501 10.458 6.474 11.159 0.8488 -0.4268 0.0645 47534TIP3 H213502 10.602 6.516 11.175 0.4353 0.6592 1.0585 47535TIP3 OH213503 5.621 6.281 0.113 -0.5631 -0.3606 -0.7127 47535TIP3 H113504 5.569 6.280 0.032 0.6771 0.6868 -1.5691 47535TIP3 H213505 5.644 6.189 0.128 0.2130 -0.4645 -2.2819 47536TIP3 OH213506 6.298 4.276 1.962 -0.4800 -0.3427 -0.0161 47536TIP3 H113507 6.295 4.180 1.962 0.1587 -0.3651 0.0953 47536TIP3 H213508 6.218 4.302 1.916 -1.1130 -0.9064 0.7551 47537TIP3 OH213509 1.098 7.845 1.247 0.3604 0.3112 0.1566 47537TIP3 H113510 1.026 7.785 1.228 0.1501 0.2910 0.9658 47537TIP3 H213511 1.092 7.912 1.179 0.1543 -0.1922 -0.3279 47538TIP3 OH213512 8.100 5.307 4.517 0.4363 0.4019 -0.2378 47538TIP3 H113513 8.120 5.292 4.425 0.9579 -0.0984 -0.0493 47538TIP3 H213514 8.113 5.222 4.559 -0.2744 0.5085 0.2182 47539TIP3 OH213515 4.912 2.606 10.021 0.1344 -0.5329 0.3833 47539TIP3 H113516 4.918 2.698 10.045 0.3905 -0.2502 -0.6838 47539TIP3 H213517 4.991 2.566 10.057 0.3371 -0.1985 0.3138 47540TIP3 OH213518 0.444 1.895 2.176 0.3324 0.8868 0.2227 47540TIP3 H113519 0.513 1.944 2.221 1.1306 0.3289 -0.3588 47540TIP3 H213520 0.451 1.921 2.085 -1.9846 2.8430 0.4950 47541TIP3 OH213521 10.079 10.189 14.514 0.5011 0.1000 0.1459 47541TIP3 H113522 10.141 10.255 14.546 -0.4440 -0.0852 2.5978 47541TIP3 H213523 10.111 10.166 14.427 3.1726 0.9004 0.8190 47542TIP3 OH213524 9.028 10.780 15.134 -0.2041 0.0530 -0.2939 47542TIP3 H113525 9.103 10.819 15.088 -1.0238 0.7358 -1.1048 47542TIP3 H213526 9.056 10.690 15.153 1.2474 0.6308 0.4703 47543TIP3 OH213527 9.646 1.994 9.712 0.0387 0.1688 -0.1082 47543TIP3 H113528 9.665 1.900 9.721 2.9993 0.5178 -1.4692 47543TIP3 H213529 9.588 2.000 9.636 0.1532 -0.5304 -0.2582 47544TIP3 OH213530 9.191 3.794 15.006 -0.6490 -0.4279 -0.7491 47544TIP3 H113531 9.184 3.765 14.916 0.0156 0.1807 -1.0132 47544TIP3 H213532 9.198 3.890 15.000 -0.0183 -0.4196 -0.0982 47545TIP3 OH213533 3.571 3.713 15.061 0.3459 0.4630 -0.1676 47545TIP3 H113534 3.546 3.683 15.149 -0.3766 0.3006 -0.4225 47545TIP3 H213535 3.490 3.708 15.010 0.9489 -0.2395 -1.0678 47546TIP3 OH213536 6.522 2.096 10.437 0.4137 -0.5123 -0.7375 47546TIP3 H113537 6.570 2.014 10.442 -0.3901 -1.0140 -0.9226 47546TIP3 H213538 6.502 2.118 10.528 2.7853 0.8272 -0.4812 47547TIP3 OH213539 5.834 8.430 0.203 -0.4240 0.0317 -0.2485 47547TIP3 H113540 5.870 8.387 0.281 -0.3545 0.9993 0.2797 47547TIP3 H213541 5.872 8.383 0.129 3.8212 2.2783 0.1700 47548TIP3 OH213542 11.618 5.387 12.550 -0.2930 0.1119 -0.2025 47548TIP3 H113543 11.617 5.307 12.603 0.2499 0.4599 0.3518 47548TIP3 H213544 11.612 5.356 12.460 0.0097 -0.5588 -0.0003 47549TIP3 OH213545 1.265 11.418 0.386 0.2040 -0.0831 -0.8691 47549TIP3 H113546 1.193 11.438 0.327 1.4347 1.6296 -1.9045 47549TIP3 H213547 1.342 11.413 0.329 1.0484 -0.9865 0.2983 47550TIP3 OH213548 10.111 2.277 3.810 0.1613 0.3770 0.1098 47550TIP3 H113549 10.096 2.371 3.802 -1.9842 0.1932 1.2639 47550TIP3 H213550 10.041 2.237 3.757 0.6881 -0.5755 0.1075 47551TIP3 OH213551 7.219 6.360 13.012 0.3489 -0.1007 -0.2590 47551TIP3 H113552 7.260 6.290 12.962 1.1175 1.5282 -2.0522 47551TIP3 H213553 7.161 6.315 13.073 1.2244 -2.2944 -0.9349 47552TIP3 OH213554 10.728 0.043 12.412 -0.2206 0.1491 -0.7194 47552TIP3 H113555 10.656 12.108 12.434 0.6202 -0.8658 -0.5878 47552TIP3 H213556 10.784 12.116 12.353 1.1518 0.3367 0.3517 47553TIP3 OH213557 2.020 8.320 12.698 -0.3687 0.2426 0.3231 47553TIP3 H113558 1.961 8.296 12.770 1.8404 0.2173 2.2249 47553TIP3 H213559 2.033 8.238 12.650 -1.7646 0.2331 -0.0899 47554TIP3 OH213560 3.723 6.799 12.863 -0.5676 -0.1279 -0.1950 47554TIP3 H113561 3.660 6.842 12.921 -1.0950 -1.2154 0.0734 47554TIP3 H213562 3.673 6.779 12.784 -0.0407 0.7029 -0.7525 47555TIP3 OH213563 3.581 7.589 12.220 0.1961 -0.4609 -0.1173 47555TIP3 H113564 3.624 7.533 12.156 2.4746 -0.4861 1.3029 47555TIP3 H213565 3.611 7.555 12.305 -0.3150 1.3734 0.8545 47556TIP3 OH213566 7.420 5.411 2.859 0.2880 -0.6140 -0.4073 47556TIP3 H113567 7.416 5.412 2.955 -1.0291 0.6273 -0.4310 47556TIP3 H213568 7.494 5.467 2.838 1.2892 -1.7982 -0.1225 47557TIP3 OH213569 3.720 3.911 2.256 0.2144 0.0613 -0.2578 47557TIP3 H113570 3.813 3.898 2.235 -0.0128 -0.2700 -1.0956 47557TIP3 H213571 3.694 3.832 2.302 0.3001 0.0725 -0.1899 47558TIP3 OH213572 3.233 0.646 1.063 0.2039 0.7414 0.4080 47558TIP3 H113573 3.270 0.700 1.134 0.7378 2.1094 -0.8646 47558TIP3 H213574 3.192 0.709 1.004 -1.2293 -0.4845 0.0464 47559TIP3 OH213575 0.392 6.805 11.662 -0.4928 -0.3967 0.7656 47559TIP3 H113576 0.372 6.898 11.675 1.1626 0.3230 -1.2703 47559TIP3 H213577 0.322 6.774 11.604 0.1397 0.1715 -0.3255 47560TIP3 OH213578 4.442 0.617 0.828 0.5102 -0.1424 0.8371 47560TIP3 H113579 4.496 0.552 0.782 0.7790 0.1574 0.7275 47560TIP3 H213580 4.486 0.700 0.812 -0.9995 0.3907 -0.8360 47561TIP3 OH213581 8.900 2.209 13.108 -0.1800 0.0465 -0.0082 47561TIP3 H113582 8.852 2.241 13.032 0.6255 -0.5771 -0.8039 47561TIP3 H213583 8.978 2.167 13.071 0.2612 -0.2080 1.1672 47562TIP3 OH213584 3.146 7.304 0.822 -0.2061 0.6355 0.1335 47562TIP3 H113585 3.079 7.333 0.884 0.0964 -0.3462 0.9487 47562TIP3 H213586 3.135 7.209 0.817 -1.0954 0.7885 -2.3809 47563TIP3 OH213587 4.507 7.082 4.253 -0.2985 0.1486 -0.0363 47563TIP3 H113588 4.521 7.046 4.165 -0.5658 -1.0573 0.3982 47563TIP3 H213589 4.590 7.124 4.275 -0.3964 0.9314 -1.0602 47564TIP3 OH213590 10.446 7.747 14.864 -0.0756 -0.8076 -0.6411 47564TIP3 H113591 10.465 7.777 14.775 -1.5029 -0.1143 -0.7535 47564TIP3 H213592 10.480 7.657 14.867 -1.5628 -1.5149 -2.4965 47565TIP3 OH213593 5.607 2.481 11.045 -0.6408 0.1148 0.1017 47565TIP3 H113594 5.612 2.485 11.141 1.8456 0.1858 0.0418 47565TIP3 H213595 5.657 2.557 11.016 -1.6893 0.3075 -1.2763 47566TIP3 OH213596 8.150 1.548 4.680 -0.1063 0.8216 -0.0116 47566TIP3 H113597 8.058 1.561 4.705 -0.4873 0.2087 -1.0363 47566TIP3 H213598 8.151 1.559 4.585 0.7587 0.1435 -0.0937 47567TIP3 OH213599 0.535 6.789 5.775 0.2416 -0.1183 0.1134 47567TIP3 H113600 0.624 6.802 5.742 0.2584 0.0722 0.2335 47567TIP3 H213601 0.531 6.843 5.854 -0.7293 1.8247 -1.1706 47568TIP3 OH213602 4.721 2.432 5.107 0.2500 0.5446 -0.3701 47568TIP3 H113603 4.670 2.460 5.183 0.8457 -0.5089 0.4398 47568TIP3 H213604 4.811 2.426 5.139 0.5627 0.3965 -1.2437 47569TIP3 OH213605 11.122 8.986 6.131 0.1577 0.3565 -0.4129 47569TIP3 H113606 11.215 9.009 6.130 -0.1005 1.5703 -2.6248 47569TIP3 H213607 11.081 9.052 6.187 0.4769 0.5667 -0.4268 47570TIP3 OH213608 4.450 0.811 11.802 0.9430 -0.5206 -0.4044 47570TIP3 H113609 4.517 0.845 11.742 0.3218 0.8884 -0.3444 47570TIP3 H213610 4.456 0.869 11.878 0.3392 -1.0206 0.0311 47571TIP3 OH213611 0.045 4.050 9.405 -0.3065 -1.0796 0.2317 47571TIP3 H113612 0.046 4.129 9.351 2.2908 -1.7228 -0.8329 47571TIP3 H213613 0.136 4.020 9.405 -0.6757 -2.5203 2.9791 47572TIP3 OH213614 1.513 7.975 0.944 -0.2118 0.6775 0.6495 47572TIP3 H113615 1.547 7.965 0.855 -0.8610 -0.1002 0.4783 47572TIP3 H213616 1.589 7.961 1.000 0.0986 0.6608 0.2313 47573TIP3 OH213617 2.389 0.419 2.082 0.1360 0.2486 -0.3427 47573TIP3 H113618 2.374 0.509 2.112 0.7178 0.3499 -0.3513 47573TIP3 H213619 2.478 0.420 2.047 0.0714 -0.2847 -0.5193 47574TIP3 OH213620 10.485 4.301 12.174 0.1942 -0.0774 -0.2205 47574TIP3 H113621 10.431 4.314 12.252 -1.5634 0.9278 -1.5427 47574TIP3 H213622 10.425 4.269 12.107 1.6865 -1.0755 -1.1647 47575TIP3 OH213623 0.933 0.907 5.038 0.3448 -0.8540 0.2732 47575TIP3 H113624 0.890 0.827 5.067 2.4997 -2.3580 -0.4745 47575TIP3 H213625 1.019 0.905 5.078 0.8984 0.4462 -0.7639 47576TIP3 OH213626 11.281 1.863 1.919 0.6579 0.4695 -0.2590 47576TIP3 H113627 11.233 1.783 1.894 0.4247 0.6947 -0.5450 47576TIP3 H213628 11.373 1.838 1.914 0.6167 0.5386 -1.4564 47577TIP3 OH213629 1.566 9.165 0.463 -0.3355 -0.3575 -0.3619 47577TIP3 H113630 1.613 9.236 0.506 0.6725 0.6651 -2.9341 47577TIP3 H213631 1.476 9.173 0.493 -0.7018 3.2625 -1.9089 47578TIP3 OH213632 10.733 5.738 13.014 -0.1067 -0.8533 0.3271 47578TIP3 H113633 10.700 5.656 12.977 -0.6359 -0.3912 -0.2452 47578TIP3 H213634 10.805 5.763 12.956 -2.1865 0.9138 -1.7252 47579TIP3 OH213635 10.099 7.147 13.413 -0.3028 0.2376 0.5971 47579TIP3 H113636 10.036 7.215 13.436 0.3189 0.4972 1.5801 47579TIP3 H213637 10.049 7.065 13.420 -0.8185 0.5111 0.2536 47580TIP3 OH213638 8.169 2.328 1.060 -0.5374 0.4925 -0.3278 47580TIP3 H113639 8.110 2.254 1.045 -1.4652 1.1686 -0.1115 47580TIP3 H213640 8.243 2.311 1.002 -1.1107 -0.1932 -0.8822 47581TIP3 OH213641 6.879 9.213 12.916 0.5044 -0.5895 -0.0264 47581TIP3 H113642 6.921 9.132 12.886 0.2830 -0.9891 0.7079 47581TIP3 H213643 6.789 9.188 12.936 -0.8923 0.7377 -3.7943 47582TIP3 OH213644 1.398 7.366 2.782 0.6084 0.1887 -0.1311 47582TIP3 H113645 1.423 7.289 2.832 1.4007 1.1793 1.0322 47582TIP3 H213646 1.431 7.441 2.832 0.1489 1.2897 -1.3839 47583TIP3 OH213647 1.755 11.757 15.073 0.2914 0.2158 0.1757 47583TIP3 H113648 1.836 11.802 15.097 0.7139 -0.1104 -0.6057 47583TIP3 H213649 1.766 11.668 15.106 0.6190 -0.0640 -0.6519 47584TIP3 OH213650 4.304 4.831 1.488 0.1603 0.3387 0.0740 47584TIP3 H113651 4.305 4.815 1.582 -3.8094 0.8192 0.3612 47584TIP3 H213652 4.311 4.927 1.480 -1.6125 0.4938 0.0795 47585TIP3 OH213653 3.628 5.402 0.125 -0.0855 0.0101 -0.6020 47585TIP3 H113654 3.536 5.414 0.151 -0.0357 -0.2125 -0.3169 47585TIP3 H213655 3.645 5.473 0.063 -0.4426 0.0704 -0.6340 47586TIP3 OH213656 1.508 2.112 10.152 -0.5271 0.1130 0.6837 47586TIP3 H113657 1.555 2.131 10.233 0.6729 -0.8738 0.2582 47586TIP3 H213658 1.433 2.058 10.180 0.6383 -1.3972 1.0375 47587TIP3 OH213659 10.604 9.751 5.367 -0.4119 0.4349 -0.9414 47587TIP3 H113660 10.626 9.658 5.373 0.1360 0.6418 1.4666 47587TIP3 H213661 10.509 9.753 5.373 -0.5401 -0.0165 -2.4882 47588TIP3 OH213662 11.829 0.331 1.497 -0.2139 0.2670 0.3683 47588TIP3 H113663 11.781 0.384 1.560 1.5158 0.7470 1.3324 47588TIP3 H213664 11.796 0.360 1.412 0.0370 2.2344 0.9096 47589TIP3 OH213665 11.093 4.809 2.228 -0.4039 -0.1084 -0.1392 47589TIP3 H113666 11.184 4.836 2.213 0.6239 -1.2370 3.2296 47589TIP3 H213667 11.100 4.717 2.253 -2.6702 -0.5692 -1.0285 47590TIP3 OH213668 2.520 9.611 5.083 0.1323 0.0258 -0.0448 47590TIP3 H113669 2.504 9.536 5.141 -0.8784 0.5907 0.4356 47590TIP3 H213670 2.455 9.676 5.110 1.6223 1.4732 0.2195 47591TIP3 OH213671 11.512 5.612 15.431 0.7374 -0.5539 0.4721 47591TIP3 H113672 11.516 5.692 0.022 -0.3281 0.6754 -1.2149 47591TIP3 H213673 11.419 5.599 15.412 1.0576 -0.9651 -1.0317 47592TIP3 OH213674 7.921 8.978 1.326 -0.1278 0.4699 -0.5029 47592TIP3 H113675 7.989 9.044 1.339 1.1770 -0.7637 -0.8827 47592TIP3 H213676 7.968 8.894 1.325 -1.6756 -0.4369 -0.5701 47593TIP3 OH213677 9.597 3.006 4.663 0.8196 -0.8999 -0.4431 47593TIP3 H113678 9.524 3.047 4.710 0.9025 -0.1371 -0.9697 47593TIP3 H213679 9.563 2.921 4.635 -0.3364 -0.0201 -1.8380 47594TIP3 OH213680 6.866 7.586 12.361 -0.6328 -0.0764 -1.0262 47594TIP3 H113681 6.899 7.534 12.434 -0.1118 1.8505 0.1615 47594TIP3 H213682 6.943 7.601 12.306 -0.8676 -0.8630 -1.5921 47595TIP3 OH213683 1.934 6.278 1.988 -0.3808 0.4333 0.0666 47595TIP3 H113684 1.887 6.361 1.996 0.4095 0.8162 1.0590 47595TIP3 H213685 2.012 6.299 1.936 -0.7947 0.0311 -0.7241 47596TIP3 OH213686 2.249 5.638 14.350 -0.2342 -0.2115 -0.2818 47596TIP3 H113687 2.299 5.595 14.420 1.5118 0.3256 -1.1554 47596TIP3 H213688 2.210 5.715 14.392 -3.0029 -2.2158 1.1825 47597TIP3 OH213689 7.773 0.544 3.327 0.9725 0.2383 0.2443 47597TIP3 H113690 7.799 0.478 3.263 0.7857 0.6453 -0.2556 47597TIP3 H213691 7.747 0.493 3.404 -2.6332 -0.5571 -1.2951 47598TIP3 OH213692 9.772 1.843 13.304 0.3586 0.1062 0.2950 47598TIP3 H113693 9.850 1.790 13.284 0.6916 0.0709 1.6161 47598TIP3 H213694 9.768 1.906 13.232 1.0261 -0.5218 -0.3184 47599TIP3 OH213695 5.090 9.931 2.617 -0.0361 -0.0941 0.5547 47599TIP3 H113696 5.106 9.837 2.612 -0.7298 -0.2574 1.1624 47599TIP3 H213697 5.005 9.943 2.573 0.9896 0.5477 -1.3566 47600TIP3 OH213698 7.088 3.647 11.961 -0.4406 0.1256 0.4129 47600TIP3 H113699 7.073 3.638 11.867 -2.8310 0.2310 0.7324 47600TIP3 H213700 7.089 3.558 11.995 2.2555 -0.0366 0.1126 47601TIP3 OH213701 9.961 5.387 3.342 -0.7600 0.0991 0.5109 47601TIP3 H113702 9.906 5.310 3.346 1.8989 -1.9530 0.3596 47601TIP3 H213703 9.988 5.393 3.250 2.5542 -1.5857 1.2311 47602TIP3 OH213704 9.918 6.317 3.540 -0.1080 -0.4446 0.2547 47602TIP3 H113705 9.961 6.249 3.592 1.1006 0.3318 0.3092 47602TIP3 H213706 9.911 6.279 3.452 -1.5001 -1.4821 0.7712 47603TIP3 OH213707 0.915 10.093 2.964 -0.1696 0.0803 0.0537 47603TIP3 H113708 0.895 10.021 3.024 2.3713 0.0783 1.0290 47603TIP3 H213709 0.896 10.172 3.015 0.2201 0.0752 0.2138 47604TIP3 OH213710 7.113 11.354 3.307 0.8795 0.1219 -0.6020 47604TIP3 H113711 7.087 11.333 3.397 -0.1906 -1.3984 -1.2240 47604TIP3 H213712 7.196 11.399 3.316 0.9929 -0.3650 1.1393 47605TIP3 OH213713 6.191 9.339 11.345 -0.2033 0.5333 0.0012 47605TIP3 H113714 6.283 9.362 11.344 -0.0992 0.1050 -0.4764 47605TIP3 H213715 6.151 9.393 11.277 -0.2068 0.3170 -0.1687 47606TIP3 OH213716 4.292 9.722 13.093 0.1226 0.1932 0.5085 47606TIP3 H113717 4.298 9.633 13.058 2.0145 0.4039 0.1906 47606TIP3 H213718 4.213 9.758 13.053 0.6359 -0.5578 -1.2899 47607TIP3 OH213719 8.176 1.855 4.249 -0.4661 -0.0575 0.8400 47607TIP3 H113720 8.261 1.819 4.223 -1.7271 -1.1496 -2.1842 47607TIP3 H213721 8.191 1.950 4.253 0.8125 -0.1870 -0.1237 47608TIP3 OH213722 0.535 6.590 11.287 0.0649 -0.1317 0.2635 47608TIP3 H113723 0.440 6.583 11.287 -0.0573 1.2368 0.9603 47608TIP3 H213724 0.553 6.679 11.256 1.1352 -0.4883 -0.2031 47609TIP3 OH213725 0.990 9.061 3.516 0.0327 0.2672 -0.0255 47609TIP3 H113726 1.032 9.070 3.602 -0.0682 0.0188 0.0502 47609TIP3 H213727 1.062 9.073 3.454 -0.2089 2.3210 0.0405 47610TIP3 OH213728 4.422 4.350 1.114 0.5265 -0.3183 0.2998 47610TIP3 H113729 4.355 4.288 1.085 1.6742 -1.0607 -0.8870 47610TIP3 H213730 4.440 4.404 1.037 0.9971 0.1470 0.7293 47611TIP3 OH213731 3.842 7.961 15.104 0.1060 -0.8621 -0.1690 47611TIP3 H113732 3.894 8.001 15.174 -0.0106 -0.7521 -0.1448 47611TIP3 H213733 3.752 7.983 15.126 0.1675 0.6612 -1.2729 47612TIP3 OH213734 2.399 8.228 5.112 -0.6006 0.7976 -0.3618 47612TIP3 H113735 2.307 8.212 5.090 -0.6558 -0.2077 0.4963 47612TIP3 H213736 2.402 8.220 5.207 0.5255 -0.0396 -0.4530 47613TIP3 OH213737 0.515 7.096 0.945 0.0607 -0.0609 0.1384 47613TIP3 H113738 0.599 7.052 0.929 0.0699 0.2653 -0.7809 47613TIP3 H213739 0.521 7.176 0.894 -0.8741 -0.1047 -0.0413 47614TIP3 OH213740 7.625 1.835 2.894 -0.3883 -0.3673 0.1887 47614TIP3 H113741 7.620 1.926 2.922 -2.2685 -0.7933 1.4695 47614TIP3 H213742 7.534 1.806 2.891 0.1181 -1.9507 -1.1037 47615TIP3 OH213743 10.923 1.729 13.955 0.1702 0.1219 0.4462 47615TIP3 H113744 10.905 1.707 14.047 -1.3384 0.6110 0.3029 47615TIP3 H213745 10.885 1.657 13.905 0.7413 -0.0066 0.2027 47616TIP3 OH213746 0.565 1.897 11.613 -0.1065 0.2082 -0.2266 47616TIP3 H113747 0.477 1.871 11.642 0.4425 -0.3707 0.9642 47616TIP3 H213748 0.548 1.963 11.545 -1.4733 -0.7999 -0.9324 47617TIP3 OH213749 11.572 8.678 9.777 -0.7538 0.1978 -0.3093 47617TIP3 H113750 11.521 8.632 9.843 1.1160 0.7730 1.6080 47617TIP3 H213751 11.636 8.729 9.826 0.4797 0.9573 -2.5547 47618TIP3 OH213752 12.089 11.887 14.348 0.1279 0.1229 0.0864 47618TIP3 H113753 12.023 11.946 14.312 -2.4679 -1.7020 1.4975 47618TIP3 H213754 12.109 11.827 14.276 0.7600 1.0206 -0.5188 47619TIP3 OH213755 1.967 10.668 12.649 0.6311 -0.1255 0.0085 47619TIP3 H113756 2.005 10.737 12.595 2.0507 -0.6969 0.2115 47619TIP3 H213757 1.990 10.693 12.739 0.6936 -0.5868 0.1222 47620TIP3 OH213758 1.586 4.199 0.379 0.6697 -0.3120 0.1669 47620TIP3 H113759 1.592 4.217 0.472 0.6615 -1.2160 0.3495 47620TIP3 H213760 1.662 4.145 0.359 1.0971 0.5136 -0.5133 47621TIP3 OH213761 11.263 9.947 1.442 -0.1809 0.1181 0.0919 47621TIP3 H113762 11.184 9.986 1.405 0.2323 1.6421 0.7357 47621TIP3 H213763 11.334 10.003 1.411 0.4894 -0.3604 0.7372 47622TIP3 OH213764 11.821 9.976 11.096 -0.0176 0.7401 0.1758 47622TIP3 H113765 11.792 10.051 11.044 -0.8557 -1.0674 -2.1422 47622TIP3 H213766 11.742 9.922 11.107 0.8530 -0.5343 0.4506 47623TIP3 OH213767 7.942 2.190 13.182 0.0545 0.0854 -0.1312 47623TIP3 H113768 7.998 2.257 13.144 0.7530 -0.2996 0.1953 47623TIP3 H213769 7.894 2.235 13.251 -0.5349 0.5693 -0.8410 47624TIP3 OH213770 8.806 10.018 9.753 0.0190 -0.2305 -0.5480 47624TIP3 H113771 8.788 9.967 9.674 1.3173 -0.9316 -0.4164 47624TIP3 H213772 8.896 10.049 9.741 -0.8783 2.4769 -0.8371 47625TIP3 OH213773 2.256 8.772 0.481 -0.2342 -0.5636 -0.2362 47625TIP3 H113774 2.342 8.732 0.492 0.5699 1.1923 0.3174 47625TIP3 H213775 2.273 8.866 0.484 -2.1673 -0.1647 -0.2806 47626TIP3 OH213776 2.324 3.991 12.681 0.2986 -0.5244 0.1314 47626TIP3 H113777 2.403 4.041 12.662 0.1492 -0.7944 -1.3226 47626TIP3 H213778 2.289 4.031 12.761 1.6448 -0.1078 0.5378 47627TIP3 OH213779 0.242 0.929 11.715 -0.4016 0.5062 0.4283 47627TIP3 H113780 0.228 0.874 11.792 0.4213 1.4859 1.3060 47627TIP3 H213781 0.297 0.877 11.657 -0.6114 -0.0430 0.7214 47628TIP3 OH213782 11.842 2.418 5.361 0.0603 0.3314 0.1391 47628TIP3 H113783 11.786 2.384 5.431 -0.3806 -0.8631 -0.7641 47628TIP3 H213784 11.793 2.492 5.326 -2.0335 -1.8653 -1.9573 47629TIP3 OH213785 5.389 4.504 0.969 0.5700 0.1877 -0.7521 47629TIP3 H113786 5.372 4.530 0.878 2.6671 0.8459 -1.0021 47629TIP3 H213787 5.364 4.412 0.972 0.3554 0.1801 -1.9695 47630TIP3 OH213788 9.292 4.319 2.590 0.3280 -0.2251 0.3190 47630TIP3 H113789 9.246 4.398 2.563 1.3027 0.6736 1.1958 47630TIP3 H213790 9.380 4.328 2.552 0.3386 -1.0672 0.1208 47631TIP3 OH213791 7.000 11.239 14.248 0.1700 0.5611 0.2020 47631TIP3 H113792 7.090 11.260 14.221 0.7446 -1.4802 0.3800 47631TIP3 H213793 7.009 11.216 14.341 -0.5976 0.6216 0.2944 47632TIP3 OH213794 4.893 4.827 14.428 0.3147 -0.2907 0.3876 47632TIP3 H113795 4.824 4.893 14.434 0.5291 -0.1087 0.8920 47632TIP3 H213796 4.847 4.746 14.407 0.1243 0.1565 -1.0475 47633TIP3 OH213797 11.458 1.056 13.499 0.1007 0.0953 0.0853 47633TIP3 H113798 11.489 1.125 13.557 1.4217 -1.3460 1.1947 47633TIP3 H213799 11.455 1.096 13.412 3.6205 0.8424 0.1549 47634TIP3 OH213800 11.278 3.530 2.179 0.0684 -0.6717 0.2500 47634TIP3 H113801 11.223 3.599 2.215 0.6013 -0.0961 -0.0191 47634TIP3 H213802 11.321 3.491 2.256 -0.2518 -0.7264 0.4036 47635TIP3 OH213803 1.546 4.169 0.040 0.4607 0.5862 0.3874 47635TIP3 H113804 1.633 4.164 0.079 1.3317 0.6252 -1.4434 47635TIP3 H213805 1.562 4.174 15.407 -1.5453 0.0403 -0.0326 47636TIP3 OH213806 7.258 0.200 11.189 -0.0948 0.7230 -0.0587 47636TIP3 H113807 7.309 0.191 11.269 -0.3462 0.0502 0.0257 47636TIP3 H213808 7.305 0.148 11.124 -0.7012 0.0376 0.0383 47637TIP3 OH213809 11.380 3.430 2.410 0.0798 -0.6574 -0.0165 47637TIP3 H113810 11.328 3.479 2.474 1.1207 -0.2974 0.5722 47637TIP3 H213811 11.464 3.414 2.453 0.8324 -0.3693 -1.3073 47638TIP3 OH213812 4.637 5.247 0.597 -0.1712 -0.2755 -0.0843 47638TIP3 H113813 4.700 5.246 0.525 1.4688 -0.6185 1.2887 47638TIP3 H213814 4.636 5.156 0.629 -2.0940 -0.4936 -0.6477 47639TIP3 OH213815 9.401 8.661 2.690 0.1821 -0.5822 -0.2546 47639TIP3 H113816 9.471 8.724 2.672 0.3024 -1.0314 -1.4329 47639TIP3 H213817 9.388 8.615 2.608 -1.1267 -0.8970 0.1017 47640TIP3 OH213818 11.588 2.393 12.408 -0.2979 -0.1156 -0.0966 47640TIP3 H113819 11.588 2.350 12.322 1.2144 0.3854 -0.3623 47640TIP3 H213820 11.614 2.483 12.390 -0.7276 0.1947 0.8048 47641TIP3 OH213821 1.736 1.969 2.154 0.0275 -0.2371 0.2513 47641TIP3 H113822 1.721 2.063 2.154 -2.4101 -0.5773 0.5796 47641TIP3 H213823 1.816 1.957 2.206 0.5022 1.6378 0.0006 47642TIP3 OH213824 1.322 1.059 4.417 0.2795 0.0320 0.1456 47642TIP3 H113825 1.266 1.135 4.398 1.7461 0.8042 -1.3374 47642TIP3 H213826 1.260 0.986 4.428 -1.0988 1.1827 0.3129 47643TIP3 OH213827 8.318 10.516 4.474 -0.2149 0.0665 -0.5463 47643TIP3 H113828 8.373 10.450 4.517 -0.2136 0.1594 -0.4060 47643TIP3 H213829 8.251 10.536 4.539 -1.3355 -1.1749 -1.2666 47644TIP3 OH213830 7.021 1.258 13.124 0.2069 -0.5667 -0.1900 47644TIP3 H113831 7.011 1.186 13.062 0.7842 -0.4458 -0.4346 47644TIP3 H213832 7.082 1.225 13.190 0.0999 -0.4690 -0.0415 47645TIP3 OH213833 1.058 6.032 9.823 -0.2706 -0.6306 0.4226 47645TIP3 H113834 0.966 6.058 9.812 -0.5427 -1.8098 -0.2202 47645TIP3 H213835 1.100 6.109 9.861 -1.3503 0.2188 -0.0482 47646TIP3 OH213836 10.429 2.261 14.437 0.2838 0.2523 0.3956 47646TIP3 H113837 10.424 2.339 14.382 0.3296 1.0374 1.4552 47646TIP3 H213838 10.340 2.250 14.470 -0.2955 -1.5988 -1.6251 47647TIP3 OH213839 3.070 5.160 12.588 0.4551 -0.7651 -0.1894 47647TIP3 H113840 3.060 5.178 12.495 -1.0408 -1.9277 -0.2811 47647TIP3 H213841 3.018 5.228 12.632 -0.7631 -1.5995 -0.3141 47648TIP3 OH213842 3.222 10.085 1.500 0.0210 0.5192 -0.4490 47648TIP3 H113843 3.142 10.058 1.545 0.5859 0.5661 0.6384 47648TIP3 H213844 3.290 10.076 1.567 1.1362 -0.7459 -1.7202 47649TIP3 OH213845 0.239 0.441 14.491 0.5210 -0.1623 -0.4202 47649TIP3 H113846 0.313 0.485 14.451 -0.1372 -0.7803 -2.4192 47649TIP3 H213847 0.170 0.445 14.425 -0.7007 -1.0498 0.7494 47650TIP3 OH213848 10.729 0.512 0.500 -0.0234 -0.1244 -0.0523 47650TIP3 H113849 10.657 0.541 0.557 -0.3181 -0.2685 -0.3483 47650TIP3 H213850 10.688 0.450 0.440 0.2675 0.0961 -0.4802 47651TIP3 OH213851 6.461 3.843 2.760 -0.0974 -0.0646 -0.0588 47651TIP3 H113852 6.414 3.821 2.840 -0.6315 0.8551 -0.1008 47651TIP3 H213853 6.408 3.912 2.720 0.9507 0.5380 -0.4432 47652TIP3 OH213854 3.087 2.893 4.142 1.0666 -0.0775 0.0673 47652TIP3 H113855 3.001 2.876 4.179 1.4286 1.8370 2.0588 47652TIP3 H213856 3.080 2.981 4.104 2.2648 0.4335 0.9247 47653TIP3 OH213857 2.784 3.495 13.511 -0.4657 0.0818 0.0994 47653TIP3 H113858 2.856 3.491 13.448 -0.1779 -1.6464 0.4911 47653TIP3 H213859 2.827 3.495 13.597 -0.8946 -0.9537 0.3335 47654TIP3 OH213860 4.633 0.868 11.531 0.1678 -0.1189 -0.1990 47654TIP3 H113861 4.688 0.866 11.452 0.2486 -3.6236 -0.2259 47654TIP3 H213862 4.671 0.801 11.587 -2.0303 -0.2013 1.2909 47655TIP3 OH213863 10.195 11.767 13.450 -0.9025 0.1291 -0.2924 47655TIP3 H113864 10.113 11.738 13.488 -0.7050 0.8461 0.7279 47655TIP3 H213865 10.195 11.731 13.362 -3.1842 1.6977 -1.0056 47656TIP3 OH213866 1.933 6.357 0.211 -0.6388 0.5869 -0.5272 47656TIP3 H113867 1.844 6.353 0.176 -0.5746 0.3881 -0.6728 47656TIP3 H213868 1.936 6.439 0.260 -1.0790 0.3262 -0.0453 47657TIP3 OH213869 10.506 5.834 15.042 -0.1551 0.0194 -0.5152 47657TIP3 H113870 10.573 5.888 15.084 -0.4167 0.7388 -0.9985 47657TIP3 H213871 10.550 5.795 14.966 -0.5612 1.4265 -1.5195 47658TIP3 OH213872 4.950 6.473 13.213 -0.0549 0.5262 0.2450 47658TIP3 H113873 4.975 6.531 13.285 -0.8610 -0.1548 1.1043 47658TIP3 H213874 4.969 6.385 13.247 -2.3166 0.0653 0.4311 47659TIP3 OH213875 11.593 6.409 1.813 -0.3451 0.2510 -0.5654 47659TIP3 H113876 11.539 6.440 1.886 0.6519 0.4287 0.1021 47659TIP3 H213877 11.536 6.347 1.768 -1.2469 0.7020 -0.0855 47660TIP3 OH213878 7.871 6.821 14.656 0.3263 0.1212 -0.8463 47660TIP3 H113879 7.956 6.804 14.615 0.0254 0.4971 -1.6425 47660TIP3 H213880 7.809 6.827 14.583 -0.1296 1.3855 -0.3803 47661TIP3 OH213881 0.350 3.718 0.207 -0.4932 0.2952 0.0411 47661TIP3 H113882 0.338 3.629 0.176 2.5018 0.0924 -0.8626 47661TIP3 H213883 0.337 3.773 0.130 -1.2550 0.5947 0.3614 47662TIP3 OH213884 9.877 0.610 3.711 0.2078 -0.0561 0.4302 47662TIP3 H113885 9.862 0.518 3.690 0.7801 0.0056 -0.2884 47662TIP3 H213886 9.937 0.641 3.643 -0.2054 0.9248 0.4968 47663TIP3 OH213887 2.257 9.039 10.592 -0.2355 -0.4201 0.6567 47663TIP3 H113888 2.206 9.022 10.671 -1.3886 -1.8695 -0.3356 47663TIP3 H213889 2.287 8.952 10.564 -2.1565 -0.3556 -1.9658 47664TIP3 OH213890 3.654 10.577 1.018 0.0981 0.1438 0.0973 47664TIP3 H113891 3.623 10.639 1.084 -1.1333 -0.5887 0.2385 47664TIP3 H213892 3.697 10.632 0.952 -0.3426 1.0815 0.5653 47665TIP3 OH213893 8.536 1.544 10.404 0.3108 0.4063 -1.1824 47665TIP3 H113894 8.468 1.569 10.466 -1.4292 -1.1960 -2.3576 47665TIP3 H213895 8.503 1.574 10.319 2.1249 1.5549 -1.5405 47666TIP3 OH213896 0.801 8.417 11.475 0.0621 -0.1480 0.0943 47666TIP3 H113897 0.719 8.371 11.459 1.3173 -2.6227 0.1632 47666TIP3 H213898 0.865 8.372 11.420 0.9097 3.7251 -2.4614 47667TIP3 OH213899 0.724 4.058 15.429 -0.0127 0.1059 -0.4469 47667TIP3 H113900 0.811 4.062 0.006 -0.0376 -0.1374 -0.3649 47667TIP3 H213901 0.737 4.016 15.343 -0.4623 -2.9835 0.8494 47668TIP3 OH213902 2.395 9.426 4.697 -0.0487 -0.2504 0.1021 47668TIP3 H113903 2.358 9.499 4.648 0.4495 -0.0102 0.0817 47668TIP3 H213904 2.401 9.355 4.633 1.0508 0.2054 -0.3284 47669TIP3 OH213905 4.546 1.238 10.226 -0.0097 -0.3068 0.7019 47669TIP3 H113906 4.594 1.276 10.151 -0.0734 -0.2242 0.7022 47669TIP3 H213907 4.598 1.162 10.251 -0.9348 -1.3914 -0.5517 47670TIP3 OH213908 5.468 8.899 14.508 0.0774 -0.2018 0.0076 47670TIP3 H113909 5.391 8.866 14.461 -0.6530 1.1181 0.2173 47670TIP3 H213910 5.438 8.980 14.548 1.5166 0.1947 0.3395 47671TIP3 OH213911 2.040 4.284 13.740 0.4379 0.2665 0.3911 47671TIP3 H113912 2.028 4.283 13.645 0.3294 -2.5410 0.3407 47671TIP3 H213913 1.957 4.316 13.775 0.3964 1.0866 -0.4312 47672TIP3 OH213914 5.337 2.823 13.942 0.0069 0.4786 0.2637 47672TIP3 H113915 5.251 2.863 13.929 1.2176 2.3730 -3.5027 47672TIP3 H213916 5.333 2.741 13.892 0.6328 1.1040 -0.8628 47673TIP3 OH213917 4.795 9.615 13.651 -0.3414 -0.2114 -0.5461 47673TIP3 H113918 4.843 9.597 13.570 0.0067 -0.8033 -0.2195 47673TIP3 H213919 4.735 9.541 13.660 -0.1523 -0.3151 -0.0993 47674TIP3 OH213920 1.844 2.214 13.667 -0.8355 -0.3849 -0.2000 47674TIP3 H113921 1.886 2.290 13.709 -1.7088 -0.3039 0.5512 47674TIP3 H213922 1.775 2.252 13.614 -1.3644 -0.6642 0.2851 47675TIP3 OH213923 0.439 9.550 5.676 -0.1263 -0.4335 -0.0041 47675TIP3 H113924 0.425 9.472 5.623 -2.6515 -0.2363 0.2907 47675TIP3 H213925 0.355 9.568 5.717 0.9048 1.3111 1.5214 47676TIP3 OH213926 7.862 10.682 12.263 0.2366 0.1145 -0.2114 47676TIP3 H113927 7.822 10.610 12.215 -0.7282 0.2515 0.3772 47676TIP3 H213928 7.791 10.745 12.277 0.4013 -0.0770 1.6889 47677TIP3 OH213929 11.244 6.210 0.704 0.9870 0.1157 0.3418 47677TIP3 H113930 11.321 6.266 0.715 1.4918 -0.8726 2.2852 47677TIP3 H213931 11.171 6.263 0.737 1.1418 0.3741 0.2691 47678TIP3 OH213932 12.032 9.160 14.357 0.0414 0.2424 -0.5833 47678TIP3 H113933 12.052 9.247 14.392 -0.8289 0.1155 0.2504 47678TIP3 H213934 11.957 9.129 14.408 -0.0516 -0.7494 -1.2781 47679TIP3 OH213935 9.261 6.521 13.581 0.2767 -0.5578 0.3786 47679TIP3 H113936 9.203 6.555 13.649 0.2194 -1.5160 0.8111 47679TIP3 H213937 9.307 6.448 13.622 0.7583 -0.6992 -0.3948 47680TIP3 OH213938 6.435 4.413 0.775 0.5408 -0.0345 0.3174 47680TIP3 H113939 6.461 4.448 0.861 -1.5908 -0.9868 1.4165 47680TIP3 H213940 6.440 4.318 0.785 -0.0141 -0.1631 -0.5285 47681TIP3 OH213941 8.569 2.700 0.064 0.0980 -0.2144 -0.6994 47681TIP3 H113942 8.591 2.706 0.157 -2.0871 0.6780 -0.1716 47681TIP3 H213943 8.542 2.609 0.051 1.1278 -0.5389 -0.6757 47682TIP3 OH213944 8.897 5.924 3.919 0.3446 -0.3841 -0.4627 47682TIP3 H113945 8.962 5.927 3.848 -0.1594 2.7033 -0.9190 47682TIP3 H213946 8.813 5.926 3.874 0.0042 0.3961 0.1905 47683TIP3 OH213947 9.481 1.932 3.488 -0.1155 -0.3559 0.0413 47683TIP3 H113948 9.503 1.869 3.421 0.2530 -1.0668 0.8121 47683TIP3 H213949 9.528 1.903 3.566 -1.1767 -0.0357 0.8443 47684TIP3 OH213950 6.976 5.756 13.635 0.6794 0.1947 -0.3508 47684TIP3 H113951 7.002 5.748 13.544 -0.4054 -0.1695 -0.6503 47684TIP3 H213952 7.054 5.788 13.680 2.9648 -4.3928 -0.4336 47685TIP3 OH213953 0.230 8.093 12.668 0.5109 0.4627 -0.5399 47685TIP3 H113954 0.174 8.025 12.630 2.3744 -2.1804 1.0676 47685TIP3 H213955 0.316 8.078 12.628 1.4754 0.3960 1.4220 47686TIP3 OH213956 7.790 8.591 12.651 0.3041 -0.4014 0.7147 47686TIP3 H113957 7.725 8.523 12.671 -1.2015 0.9846 0.7695 47686TIP3 H213958 7.808 8.632 12.736 0.5812 -0.2072 0.5627 47687TIP3 OH213959 5.591 9.159 14.092 -0.1031 0.1610 1.0791 47687TIP3 H113960 5.583 9.074 14.048 2.1893 1.2023 -1.7798 47687TIP3 H213961 5.659 9.146 14.158 1.6200 0.0512 -0.6069 47688TIP3 OH213962 8.495 0.377 2.933 -0.7806 0.0413 -0.6424 47688TIP3 H113963 8.578 0.335 2.957 -1.4255 0.0992 1.9907 47688TIP3 H213964 8.508 0.405 2.843 1.7127 -0.8132 -0.6289 47689TIP3 OH213965 0.560 6.789 12.166 -0.1907 -0.9591 0.6829 47689TIP3 H113966 0.508 6.823 12.093 -0.2533 -3.5300 -0.6055 47689TIP3 H213967 0.530 6.698 12.175 1.9829 -1.6120 1.8837 47690TIP3 OH213968 3.439 10.982 4.257 -0.4589 0.1254 -0.3098 47690TIP3 H113969 3.415 10.986 4.165 -2.4078 1.1600 0.1856 47690TIP3 H213970 3.426 11.071 4.290 0.2703 -0.1989 0.9478 47691TIP3 OH213971 2.979 9.558 2.956 0.1598 0.4355 0.7521 47691TIP3 H113972 2.954 9.492 3.022 -0.9015 -1.5574 -1.4671 47691TIP3 H213973 3.070 9.538 2.935 0.4317 0.9355 1.4079 47692TIP3 OH213974 11.733 8.273 13.708 0.2074 -0.1102 -0.3404 47692TIP3 H113975 11.807 8.261 13.648 0.3811 -0.2685 -0.0976 47692TIP3 H213976 11.736 8.196 13.766 0.1017 0.0924 -0.0629 47693TIP3 OH213977 10.982 4.549 14.797 -0.3894 0.4460 0.2132 47693TIP3 H113978 10.905 4.594 14.831 -2.0477 -2.1753 0.2385 47693TIP3 H213979 10.954 4.513 14.713 1.5368 1.1993 -0.8231 47694TIP3 OH213980 2.005 4.233 14.332 0.3491 -0.3300 0.0968 47694TIP3 H113981 1.943 4.172 14.293 2.6301 -1.1134 -2.6752 47694TIP3 H213982 2.001 4.310 14.275 0.9491 0.1364 0.6664 47695TIP3 OH213983 6.975 1.889 11.712 0.4084 0.3895 0.0491 47695TIP3 H113984 7.024 1.817 11.751 0.1508 0.9173 1.4039 47695TIP3 H213985 7.040 1.935 11.658 1.0015 0.1172 0.5140 47696TIP3 OH213986 9.741 6.279 10.187 0.0996 0.1177 -0.1282 47696TIP3 H113987 9.723 6.353 10.130 0.4880 -0.7271 -1.3971 47696TIP3 H213988 9.655 6.250 10.217 -0.0319 1.2971 0.7148 47697TIP3 OH213989 8.630 8.646 10.967 0.1418 0.0668 -0.3517 47697TIP3 H113990 8.696 8.711 10.992 0.9817 0.4090 -3.0738 47697TIP3 H213991 8.549 8.697 10.956 0.7531 0.7274 -2.2921 47698TIP3 OH213992 7.850 2.998 3.038 -0.0728 0.1387 0.0447 47698TIP3 H113993 7.792 3.034 2.971 -1.7960 -0.9003 0.9022 47698TIP3 H213994 7.927 2.968 2.990 -1.2828 -0.6652 -1.4959 47699TIP3 OH213995 0.384 7.315 13.553 0.3822 0.1394 0.1226 47699TIP3 H113996 0.326 7.329 13.628 1.4879 -0.4213 1.1248 47699TIP3 H213997 0.386 7.400 13.508 0.4960 0.7989 1.3279 47700TIP3 OH213998 9.068 2.861 14.448 -0.0958 -0.0638 -0.6513 47700TIP3 H113999 9.127 2.789 14.470 -0.2832 0.1020 0.4653 47700TIP3 H214000 9.060 2.858 14.353 0.6681 -0.9054 -0.7001 47701TIP3 OH214001 1.762 6.237 12.383 -0.0921 0.1816 -0.2880 47701TIP3 H114002 1.712 6.253 12.303 -0.0805 -2.3931 -0.9200 47701TIP3 H214003 1.706 6.267 12.454 -1.2605 0.0891 -1.1464 47702TIP3 OH214004 7.582 1.669 1.164 0.4068 -0.3517 -0.1039 47702TIP3 H114005 7.528 1.667 1.085 2.5654 0.5940 -1.6850 47702TIP3 H214006 7.636 1.591 1.159 1.6137 0.4857 -0.3614 47703TIP3 OH214007 11.755 7.112 3.070 0.0916 -0.0684 -0.0186 47703TIP3 H114008 11.777 7.034 3.121 2.8532 1.2512 1.0187 47703TIP3 H214009 11.678 7.149 3.115 1.0220 -0.2251 1.7974 47704TIP3 OH214010 0.652 9.095 2.718 -0.2498 0.4106 0.0880 47704TIP3 H114011 0.674 9.052 2.635 1.6159 0.5723 0.4519 47704TIP3 H214012 0.664 9.188 2.700 0.4626 0.4244 0.6124 47705TIP3 OH214013 9.541 9.559 14.375 0.1476 -0.0923 0.5641 47705TIP3 H114014 9.553 9.586 14.284 0.8813 -2.6643 -0.1880 47705TIP3 H214015 9.614 9.499 14.391 0.3015 0.6648 3.0232 47706TIP3 OH214016 7.803 4.288 10.598 0.5370 0.1505 -0.2645 47706TIP3 H114017 7.824 4.201 10.563 0.1627 0.4227 -1.2214 47706TIP3 H214018 7.740 4.324 10.535 1.9850 1.8086 -0.8457 47707TIP3 OH214019 7.980 11.808 13.062 0.0865 -0.0407 -0.0236 47707TIP3 H114020 7.994 11.751 13.138 0.2778 0.2215 0.1411 47707TIP3 H214021 8.068 11.829 13.032 0.0149 -0.8306 -0.8492 47708TIP3 OH214022 6.574 5.434 5.009 0.1610 -0.0589 -0.0426 47708TIP3 H114023 6.579 5.453 5.103 -1.2515 -1.5170 0.3753 47708TIP3 H214024 6.525 5.508 4.973 -0.4035 -0.1069 0.6049 47709TIP3 OH214025 3.328 11.781 5.674 0.2278 0.4061 0.1202 47709TIP3 H114026 3.369 11.832 5.604 0.3736 0.3421 0.1584 47709TIP3 H214027 3.401 11.741 5.720 0.0874 -0.7013 -0.5730 47710TIP3 OH214028 8.746 4.055 9.114 -0.4985 -0.0985 -0.2049 47710TIP3 H114029 8.796 4.046 9.195 0.6719 0.4798 -0.8304 47710TIP3 H214030 8.658 4.079 9.142 -0.7050 -2.0451 0.9607 47711TIP3 OH214031 7.837 11.403 0.708 0.3507 0.1711 0.6076 47711TIP3 H114032 7.892 11.476 0.678 0.9943 -0.0625 1.1881 47711TIP3 H214033 7.751 11.421 0.672 1.1369 -0.2446 -1.6483 47712TIP3 OH214034 5.844 8.147 10.270 0.9980 -0.3543 0.1796 47712TIP3 H114035 5.755 8.175 10.253 1.3962 -0.3637 -2.2662 47712TIP3 H214036 5.895 8.182 10.197 2.7875 -1.3756 0.8647 47713TIP3 OH214037 4.938 0.653 12.157 -0.5277 0.2408 -0.6138 47713TIP3 H114038 4.880 0.727 12.175 -0.5673 0.4826 -1.6858 47713TIP3 H214039 4.998 0.685 12.090 1.4699 0.3012 1.0980 47714TIP3 OH214040 4.690 2.539 0.019 0.5299 -0.6410 0.8251 47714TIP3 H114041 4.650 2.622 0.047 1.2376 -0.2079 0.5708 47714TIP3 H214042 4.777 2.540 0.059 1.8077 0.2740 -1.7881 47715TIP3 OH214043 1.470 6.658 12.076 -0.0571 -0.1174 0.6475 47715TIP3 H114044 1.411 6.588 12.104 0.7666 -1.4712 -0.7881 47715TIP3 H214045 1.414 6.734 12.065 -0.9789 -0.5015 2.2977 47716TIP3 OH214046 7.690 12.117 3.080 -0.0411 0.4382 0.5140 47716TIP3 H114047 7.763 0.010 3.020 1.0767 -0.5904 1.5109 47716TIP3 H214048 7.618 12.088 3.024 0.1123 1.9877 -0.5508 47717TIP3 OH214049 7.468 7.912 14.766 -0.4278 0.1413 0.0714 47717TIP3 H114050 7.436 7.911 14.676 0.3015 0.6220 -0.1932 47717TIP3 H214051 7.406 7.968 14.813 -1.0762 -0.4777 -0.0183 47718TIP3 OH214052 4.362 5.735 14.128 -0.0679 0.6448 0.1741 47718TIP3 H114053 4.399 5.729 14.040 -0.8488 1.0351 -0.1934 47718TIP3 H214054 4.291 5.670 14.129 -0.2305 0.8228 0.4300 47719TIP3 OH214055 6.917 4.758 11.042 0.5225 0.1553 -0.3445 47719TIP3 H114056 6.933 4.664 11.040 -0.0860 0.0037 -3.4004 47719TIP3 H214057 6.965 4.790 11.119 1.1457 -2.5541 0.4734 47720TIP3 OH214058 8.404 2.825 13.472 -0.0200 0.6525 -0.2097 47720TIP3 H114059 8.484 2.794 13.513 -0.1261 1.3127 0.5300 47720TIP3 H214060 8.425 2.830 13.379 0.4709 -0.1463 -0.1490 47721TIP3 OH214061 4.105 3.044 12.514 0.1914 -0.1557 0.7512 47721TIP3 H114062 4.034 3.000 12.467 -0.7151 0.6340 1.3395 47721TIP3 H214063 4.184 3.020 12.466 -0.3973 -1.5257 0.4236 47722TIP3 OH214064 5.273 9.627 2.744 -0.4816 -0.2757 0.3295 47722TIP3 H114065 5.306 9.648 2.657 0.0708 -2.5526 -0.0694 47722TIP3 H214066 5.348 9.640 2.803 -0.8320 1.1783 0.5010 47723TIP3 OH214067 1.929 3.227 12.249 -0.1689 0.2205 -0.4752 47723TIP3 H114068 1.875 3.206 12.324 1.0182 1.9283 0.9471 47723TIP3 H214069 1.871 3.275 12.190 -0.2460 2.0990 1.0528 47724TIP3 OH214070 8.329 11.606 0.381 0.2226 0.6610 -0.0921 47724TIP3 H114071 8.424 11.596 0.392 -0.2224 -0.8910 3.5612 47724TIP3 H214072 8.313 11.699 0.398 1.0074 0.7887 0.0144 47725TIP3 OH214073 1.605 9.530 11.088 -0.5809 0.3720 0.3042 47725TIP3 H114074 1.694 9.561 11.070 0.0858 -0.4129 2.0914 47725TIP3 H214075 1.604 9.511 11.182 -2.6512 0.3823 0.3261 47726TIP3 OH214076 11.748 10.274 12.572 0.3056 0.0047 -0.2626 47726TIP3 H114077 11.742 10.361 12.612 0.5840 -0.2826 0.4226 47726TIP3 H214078 11.775 10.217 12.644 0.9185 -0.5120 -0.8866 47727TIP3 OH214079 6.307 0.871 2.119 -0.4311 -0.7410 0.2967 47727TIP3 H114080 6.285 0.948 2.171 -1.7037 -1.0987 0.3028 47727TIP3 H214081 6.339 0.907 2.036 0.0036 -0.1969 0.6938 47728TIP3 OH214082 7.233 1.572 3.181 0.4174 -0.0077 0.7071 47728TIP3 H114083 7.267 1.504 3.240 1.5920 1.5054 1.8827 47728TIP3 H214084 7.229 1.650 3.236 -1.2469 0.8165 -0.5091 47729TIP3 OH214085 9.068 9.546 3.130 0.2005 0.0960 -0.2059 47729TIP3 H114086 8.981 9.584 3.118 -0.9183 -2.1918 0.2808 47729TIP3 H214087 9.057 9.453 3.115 2.2378 -0.5021 1.4670 47730TIP3 OH214088 5.786 1.087 14.632 0.6278 -0.1064 -0.0841 47730TIP3 H114089 5.693 1.101 14.613 0.1677 0.3460 2.1520 47730TIP3 H214090 5.811 1.012 14.578 -1.8408 -2.1167 1.3419 47731TIP3 OH214091 2.948 1.234 4.141 0.1667 0.3348 0.0111 47731TIP3 H114092 2.861 1.236 4.101 0.9596 -0.9672 -1.9424 47731TIP3 H214093 2.946 1.158 4.200 -0.2464 0.7521 0.5330 47732TIP3 OH214094 6.189 2.121 10.509 -0.0671 0.3576 -0.5088 47732TIP3 H114095 6.235 2.102 10.591 0.6546 0.8648 -0.7910 47732TIP3 H214096 6.129 2.047 10.498 0.4173 -0.1339 0.0520 47733TIP3 OH214097 7.376 3.548 5.419 -0.0001 0.2321 -0.0356 47733TIP3 H114098 7.451 3.607 5.422 0.4274 -0.3245 1.3271 47733TIP3 H214099 7.363 3.529 5.326 0.3968 1.7592 -0.4277 47734TIP3 OH214100 3.364 7.426 12.812 -0.1322 0.0385 0.7701 47734TIP3 H114101 3.355 7.347 12.759 -0.1006 -0.8011 1.9824 47734TIP3 H214102 3.457 7.428 12.835 0.0472 0.9311 -0.0012 47735TIP3 OH214103 2.258 2.830 13.072 0.5226 0.2478 -0.1640 47735TIP3 H114104 2.252 2.864 13.162 -0.4024 2.3670 -0.9765 47735TIP3 H214105 2.172 2.792 13.055 0.2701 0.9580 -0.5397 47736TIP3 OH214106 10.180 8.800 0.863 -0.0003 -0.1225 -0.4457 47736TIP3 H114107 10.122 8.875 0.854 2.1367 1.8999 1.5078 47736TIP3 H214108 10.123 8.724 0.846 -2.6927 1.7899 -0.6460 47737TIP3 OH214109 1.372 1.434 14.028 0.2400 0.3711 -0.3315 47737TIP3 H114110 1.358 1.437 14.123 1.6267 1.8001 -0.1361 47737TIP3 H214111 1.463 1.462 14.016 0.1473 0.0444 -2.0893 47738TIP3 OH214112 8.422 1.950 11.383 -0.3239 -0.5411 0.2122 47738TIP3 H114113 8.516 1.931 11.385 0.0704 1.2582 0.6162 47738TIP3 H214114 8.401 1.955 11.290 0.1229 -0.3269 0.1190 47739TIP3 OH214115 3.119 1.744 6.071 -0.0420 0.1861 0.3458 47739TIP3 H114116 3.200 1.787 6.097 -0.7779 1.9395 -0.0577 47739TIP3 H214117 3.051 1.792 6.118 -0.8466 -1.3880 0.8469 47740TIP3 OH214118 11.057 8.121 5.767 0.1951 -0.1266 -0.0845 47740TIP3 H114119 11.015 8.128 5.681 3.1939 0.9565 -1.6255 47740TIP3 H214120 11.025 8.197 5.816 0.3399 0.6775 -1.2030 47741TIP3 OH214121 7.520 8.385 13.418 0.5006 -0.4909 0.2417 47741TIP3 H114122 7.446 8.418 13.368 0.7835 -0.7374 -0.3457 47741TIP3 H214123 7.597 8.423 13.375 0.7458 -0.7015 0.4905 47742TIP3 OH214124 7.567 7.302 10.421 0.1219 0.0056 -0.2808 47742TIP3 H114125 7.586 7.345 10.338 1.9920 0.9006 0.5589 47742TIP3 H214126 7.592 7.366 10.488 1.1940 -1.6569 0.9897 47743TIP3 OH214127 5.354 6.841 13.193 0.0463 -0.2654 -0.7526 47743TIP3 H114128 5.431 6.887 13.160 0.3872 0.2971 0.7390 47743TIP3 H214129 5.302 6.908 13.236 0.3836 -1.1494 1.1680 47744TIP3 OH214130 10.209 0.972 15.358 -0.0615 0.5972 -0.1039 47744TIP3 H114131 10.238 1.053 15.316 0.8834 1.2513 1.6695 47744TIP3 H214132 10.225 0.904 15.293 1.2459 1.5575 -0.8478 47745TIP3 OH214133 9.525 10.896 2.414 -0.7863 -0.0627 0.5153 47745TIP3 H114134 9.470 10.947 2.473 0.1066 1.4067 0.1422 47745TIP3 H214135 9.578 10.962 2.368 0.7504 -1.3585 0.3414 47746TIP3 OH214136 11.275 11.239 10.315 -0.0916 0.4661 0.4055 47746TIP3 H114137 11.260 11.333 10.308 1.3120 0.7444 0.8225 47746TIP3 H214138 11.242 11.203 10.233 0.0823 1.4351 -0.1000 47747TIP3 OH214139 0.535 8.269 4.832 0.2723 -0.4531 -0.3572 47747TIP3 H114140 0.443 8.288 4.851 -0.5102 -0.7522 -3.3735 47747TIP3 H214141 0.541 8.174 4.831 1.0271 -0.4576 1.3298 47748TIP3 OH214142 3.258 9.259 1.389 -0.1518 0.2999 -0.2220 47748TIP3 H114143 3.256 9.205 1.467 -0.5494 -2.4662 -2.0049 47748TIP3 H214144 3.350 9.287 1.382 0.4179 -1.3549 0.0465 47749TIP3 OH214145 8.536 7.378 11.102 -0.7188 0.1403 0.1252 47749TIP3 H114146 8.569 7.324 11.174 0.1845 0.8459 0.2670 47749TIP3 H214147 8.610 7.384 11.042 -1.1755 0.3005 -0.4237 47750TIP3 OH214148 0.309 2.252 14.939 0.6768 -0.3592 -0.4310 47750TIP3 H114149 0.327 2.159 14.925 1.6825 0.0153 -1.8887 47750TIP3 H214150 0.325 2.293 14.853 0.7737 1.2224 0.3042 47751TIP3 OH214151 8.258 12.081 2.916 0.1011 0.0775 -0.1655 47751TIP3 H114152 8.241 12.003 2.863 1.0680 -0.3021 0.0463 47751TIP3 H214153 8.322 0.007 2.865 -0.4697 0.7153 -0.2728 47752TIP3 OH214154 7.576 10.471 10.678 -0.1177 -0.5178 -0.2265 47752TIP3 H114155 7.504 10.531 10.657 -0.4259 -0.6971 0.3201 47752TIP3 H214156 7.533 10.392 10.711 0.3051 -0.8711 -0.5052 47753TIP3 OH214157 9.682 10.618 11.960 -0.2103 -0.2087 0.2748 47753TIP3 H114158 9.726 10.536 11.937 -0.4423 0.0282 -1.1247 47753TIP3 H214159 9.657 10.607 12.052 -2.5782 -2.8071 -0.5293 47754TIP3 OH214160 6.322 1.086 15.121 -0.0719 -0.0426 0.3018 47754TIP3 H114161 6.372 1.144 15.178 0.7337 0.1275 -0.5596 47754TIP3 H214162 6.387 1.031 15.078 -0.8597 -2.1782 1.6699 47755TIP3 OH214163 3.600 0.935 5.409 0.2559 0.6958 -0.5392 47755TIP3 H114164 3.553 0.954 5.490 0.2081 -0.0823 -0.3751 47755TIP3 H214165 3.615 1.021 5.369 1.6314 1.2381 1.0435 47756TIP3 OH214166 1.836 5.958 0.218 0.2726 -0.3649 0.0800 47756TIP3 H114167 1.887 5.879 0.230 1.6014 0.4509 -0.0400 47756TIP3 H214168 1.768 5.934 0.155 0.6157 -1.4068 0.0892 47757TIP3 OH214169 11.298 8.531 13.265 0.1324 0.1736 0.4494 47757TIP3 H114170 11.384 8.541 13.305 1.3548 1.2010 -2.1858 47757TIP3 H214171 11.314 8.534 13.171 -2.8708 1.3640 -0.1725 47758TIP3 OH214172 4.513 6.922 14.763 -0.1124 0.0801 -0.1379 47758TIP3 H114173 4.439 6.965 14.718 2.0498 1.4778 -2.6409 47758TIP3 H214174 4.493 6.828 14.756 -0.8991 0.3423 -2.3116 47759TIP3 OH214175 4.759 1.119 12.833 -0.3044 0.4087 0.4725 47759TIP3 H114176 4.682 1.078 12.795 0.2802 -0.2004 -0.0830 47759TIP3 H214177 4.724 1.189 12.890 -1.1936 1.7303 -1.5908 47760TIP3 OH214178 7.908 0.718 13.809 -0.3433 -0.3116 -0.2398 47760TIP3 H114179 7.911 0.791 13.747 -1.9121 -0.8041 -0.9469 47760TIP3 H214180 7.929 0.757 13.894 0.8734 0.5582 -0.9105 47761TIP3 OH214181 11.909 9.983 10.697 -0.2127 0.5618 0.4032 47761TIP3 H114182 11.841 10.050 10.694 -0.7162 0.1867 2.1013 47761TIP3 H214183 11.875 9.912 10.642 0.1200 1.4701 -1.0280 47762TIP3 OH214184 8.585 3.090 13.704 0.2130 0.7966 -0.2867 47762TIP3 H114185 8.562 3.169 13.753 1.5050 1.7471 -1.1131 47762TIP3 H214186 8.574 3.115 13.612 1.1590 0.2003 -0.5756 47763TIP3 OH214187 8.854 2.852 14.946 0.4676 -0.1698 0.0475 47763TIP3 H114188 8.879 2.834 14.855 -1.1286 -3.2884 0.0600 47763TIP3 H214189 8.904 2.788 14.998 0.0879 0.4054 1.1529 47764TIP3 OH214190 1.845 10.994 11.278 0.9633 -0.1846 -0.1076 47764TIP3 H114191 1.884 11.011 11.363 0.4916 0.2419 0.0303 47764TIP3 H214192 1.752 11.013 11.290 0.7213 -1.0834 -0.4506 47765TIP3 OH214193 3.160 10.903 13.193 -0.2198 -0.1704 0.2530 47765TIP3 H114194 3.235 10.957 13.168 -0.8624 -0.1311 -1.7941 47765TIP3 H214195 3.119 10.950 13.265 1.5007 -0.0117 1.1635 47766TIP3 OH214196 4.043 6.470 15.229 -0.3918 -0.2048 0.0597 47766TIP3 H114197 4.050 6.507 15.317 3.4486 -0.5466 0.0351 47766TIP3 H214198 4.121 6.417 15.219 -0.3152 0.3942 -3.8458 47767TIP3 OH214199 11.883 6.200 13.145 -0.9183 0.0083 0.4793 47767TIP3 H114200 11.890 6.166 13.056 -3.6090 -1.1143 0.5868 47767TIP3 H214201 11.827 6.277 13.137 -1.3964 -0.2458 1.1951 47768TIP3 OH214202 4.062 7.433 3.691 -0.0833 -0.0687 -0.3629 47768TIP3 H114203 4.080 7.415 3.599 0.9943 0.0876 -0.1910 47768TIP3 H214204 4.145 7.416 3.736 -0.5047 0.1817 0.5305 47769TIP3 OH214205 2.204 11.035 11.692 -0.5320 0.0769 0.1798 47769TIP3 H114206 2.231 10.966 11.753 0.6196 -0.0565 -0.4378 47769TIP3 H214207 2.224 11.117 11.738 1.5713 -0.0065 -0.4456 47770TIP3 OH214208 3.329 6.512 1.383 0.0047 0.4013 -0.2039 47770TIP3 H114209 3.311 6.501 1.477 1.5987 1.1966 0.2284 47770TIP3 H214210 3.250 6.555 1.349 -0.7369 -0.2116 0.6863 47771TIP3 OH214211 8.694 11.173 4.463 0.4229 -0.0749 0.6189 47771TIP3 H114212 8.686 11.100 4.402 0.2555 1.4211 -1.2575 47771TIP3 H214213 8.604 11.202 4.477 0.6039 3.0643 -3.0355 47772TIP3 OH214214 5.389 10.261 4.087 -0.0925 0.0468 0.7537 47772TIP3 H114215 5.298 10.264 4.058 -0.1504 -0.3012 0.8932 47772TIP3 H214216 5.406 10.168 4.102 0.4795 0.0426 0.1130 47773TIP3 OH214217 11.408 3.294 3.325 -0.1000 -0.0670 -0.6341 47773TIP3 H114218 11.314 3.311 3.317 0.1811 1.8123 -0.3705 47773TIP3 H214219 11.428 3.315 3.416 0.7724 0.6471 -0.9852 47774TIP3 OH214220 0.894 11.447 4.716 0.1436 -0.0144 -0.7547 47774TIP3 H114221 0.870 11.512 4.650 0.1951 0.7176 -0.0624 47774TIP3 H214222 0.962 11.490 4.768 0.6403 -0.8649 -0.6829 47775TIP3 OH214223 7.298 2.049 15.430 0.1229 0.3767 -0.8825 47775TIP3 H114224 7.248 1.968 15.424 0.4752 0.1291 -0.5400 47775TIP3 H214225 7.353 2.038 0.046 1.5007 0.1779 -1.8560 47776TIP3 OH214226 5.856 11.266 8.903 0.1915 -0.7227 -0.3004 47776TIP3 H114227 5.794 11.282 8.973 1.4852 -0.9014 0.9349 47776TIP3 H214228 5.906 11.189 8.931 1.3185 -0.2755 -0.9728 47777TIP3 OH214229 5.372 1.184 2.341 -0.5118 -0.4336 0.1280 47777TIP3 H114230 5.384 1.235 2.261 1.3971 1.3893 1.4601 47777TIP3 H214231 5.292 1.218 2.381 0.1726 0.8592 0.4642 47778TIP3 OH214232 0.400 8.034 2.928 -0.5097 -0.5991 -0.2104 47778TIP3 H114233 0.337 7.994 2.868 -0.3879 1.0289 -1.5104 47778TIP3 H214234 0.444 8.100 2.875 -0.4558 0.9928 1.7194 47779TIP3 OH214235 4.158 1.018 12.610 0.5238 0.5929 0.2798 47779TIP3 H114236 4.074 1.047 12.645 -1.0011 -1.0724 -1.7061 47779TIP3 H214237 4.205 0.982 12.685 -0.6240 1.3352 1.3970 47780TIP3 OH214238 9.163 5.364 14.359 -0.0825 0.0897 -0.1339 47780TIP3 H114239 9.090 5.306 14.341 1.0426 -0.9370 -1.6277 47780TIP3 H214240 9.140 5.446 14.316 -1.8936 1.0017 2.3814 47781TIP3 OH214241 11.059 6.574 4.370 -0.1487 -0.2300 -0.2912 47781TIP3 H114242 11.117 6.516 4.321 1.3889 0.6991 0.3581 47781TIP3 H214243 11.027 6.637 4.305 -1.2306 -1.3030 -0.8428 47782TIP3 OH214244 10.260 7.247 14.968 -0.0275 -0.1708 -0.5206 47782TIP3 H114245 10.273 7.325 15.021 0.0128 0.2440 -1.1319 47782TIP3 H214246 10.314 7.261 14.890 -0.8870 -0.3049 -1.1493 47783TIP3 OH214247 6.764 10.560 12.288 0.1063 0.8286 -0.4229 47783TIP3 H114248 6.703 10.612 12.339 -0.2342 -0.4786 0.5645 47783TIP3 H214249 6.739 10.575 12.197 0.3828 2.7832 -0.2086 47784TIP3 OH214250 10.991 0.664 11.408 -0.1506 0.2906 0.3438 47784TIP3 H114251 11.072 0.617 11.428 0.0485 0.3730 -0.2692 47784TIP3 H214252 11.019 0.740 11.357 -0.6731 -0.0182 -0.4148 47785TIP3 OH214253 1.601 12.100 1.227 0.7622 -0.1831 -0.1697 47785TIP3 H114254 1.609 12.060 1.314 0.0238 -0.6358 -0.2950 47785TIP3 H214255 1.670 0.042 1.224 -0.4340 1.2769 1.5519 47786TIP3 OH214256 3.999 10.705 1.355 -0.2956 -0.6453 0.1568 47786TIP3 H114257 4.048 10.698 1.273 1.5788 -1.3641 1.2552 47786TIP3 H214258 3.951 10.623 1.362 0.6006 -1.1594 0.3912 47787TIP3 OH214259 11.132 11.375 2.860 -0.3709 -0.4095 0.1174 47787TIP3 H114260 11.114 11.446 2.798 1.0214 -0.3526 -0.2655 47787TIP3 H214261 11.171 11.306 2.806 -0.8902 -1.1144 0.6307 47788TIP3 OH214262 4.707 5.977 3.378 -0.3932 0.2909 0.3254 47788TIP3 H114263 4.745 5.901 3.333 -3.3936 -0.2001 -1.6244 47788TIP3 H214264 4.763 6.051 3.352 -0.1840 -0.5181 -1.6407 47789TIP3 OH214265 7.940 11.324 3.152 -0.4739 0.0810 -0.0834 47789TIP3 H114266 7.848 11.336 3.132 -0.1284 -1.2359 -2.9550 47789TIP3 H214267 7.970 11.410 3.181 -2.0190 1.2604 -1.7761 47790TIP3 OH214268 11.751 1.564 1.860 0.1795 0.1388 0.5237 47790TIP3 H114269 11.721 1.654 1.871 0.2563 0.1738 0.4511 47790TIP3 H214270 11.685 1.510 1.904 -1.4121 0.0151 -1.8398 47791TIP3 OH214271 3.096 10.023 14.891 0.2151 0.5529 0.0593 47791TIP3 H114272 3.093 9.953 14.956 -0.9517 0.6842 0.1638 47791TIP3 H214273 3.039 9.992 14.820 -1.2198 1.8531 0.5924 47792TIP3 OH214274 2.532 11.650 0.724 0.6686 -0.2284 0.5195 47792TIP3 H114275 2.516 11.732 0.771 3.8301 -0.4443 2.2209 47792TIP3 H214276 2.536 11.676 0.632 0.4463 1.3413 0.9264 47793TIP3 OH214277 10.892 5.764 12.798 0.4655 -0.3381 0.4218 47793TIP3 H114278 10.961 5.831 12.795 2.4178 -2.2457 0.3693 47793TIP3 H214279 10.860 5.758 12.708 1.5124 -0.6833 0.0633 47794TIP3 OH214280 2.612 2.557 0.760 0.2244 0.5540 0.6414 47794TIP3 H114281 2.685 2.578 0.702 -0.1841 -0.6921 -0.3824 47794TIP3 H214282 2.652 2.526 0.841 0.8586 -0.7608 -0.1519 47795TIP3 OH214283 0.326 5.339 13.970 0.0766 0.2751 -0.3484 47795TIP3 H114284 0.331 5.249 14.004 -1.3029 -0.2985 -1.5463 47795TIP3 H214285 0.389 5.388 14.023 -0.0548 -1.1200 1.2024 47796TIP3 OH214286 9.259 1.588 10.108 -0.3346 -0.4576 0.5427 47796TIP3 H114287 9.283 1.591 10.016 1.0820 0.1949 0.8982 47796TIP3 H214288 9.286 1.501 10.138 0.8778 -0.0437 0.7288 47797TIP3 OH214289 1.508 7.561 1.039 0.0429 -0.4328 0.1333 47797TIP3 H114290 1.436 7.521 0.989 -0.5790 2.6150 -1.6458 47797TIP3 H214291 1.468 7.635 1.085 1.2454 -1.3071 2.8371 47798TIP3 OH214292 6.086 8.911 11.775 -0.1192 -0.0613 0.2026 47798TIP3 H114293 5.998 8.881 11.796 -0.6821 0.7645 -0.9048 47798TIP3 H214294 6.127 8.925 11.861 -1.0341 -0.5038 0.7304 47799TIP3 OH214295 11.954 6.420 12.036 -0.0569 0.2125 -0.2454 47799TIP3 H114296 12.016 6.492 12.023 0.1485 -0.2038 -1.6191 47799TIP3 H214297 11.998 6.362 12.098 0.2072 0.7561 0.0859 47800TIP3 OH214298 1.621 1.946 13.909 0.0369 0.2130 0.0554 47800TIP3 H114299 1.658 1.859 13.894 0.5277 0.3873 0.2446 47800TIP3 H214300 1.692 1.996 13.950 -0.4389 0.5202 0.5207 47801TIP3 OH214301 1.339 9.015 5.889 -0.4830 0.0198 0.1943 47801TIP3 H114302 1.326 8.983 5.800 1.1155 2.5027 -1.0612 47801TIP3 H214303 1.277 9.087 5.897 1.7274 2.1340 -0.3495 47802TIP3 OH214304 3.103 1.820 12.416 0.7109 0.2154 0.3951 47802TIP3 H114305 3.186 1.850 12.377 2.0297 -0.5664 2.4226 47802TIP3 H214306 3.127 1.742 12.465 -0.8671 0.9953 2.5610 47803TIP3 OH214307 9.920 12.076 13.045 -0.3828 -0.1646 0.3761 47803TIP3 H114308 9.996 12.040 13.090 -0.1556 0.6322 0.6430 47803TIP3 H214309 9.867 11.999 13.022 -0.3919 -0.6167 1.7793 47804TIP3 OH214310 2.798 9.823 1.390 -0.9942 0.0441 -0.6253 47804TIP3 H114311 2.836 9.740 1.419 -1.5342 -0.1426 -0.4533 47804TIP3 H214312 2.800 9.880 1.467 -0.4393 0.2658 -0.7941 47805TIP3 OH214313 4.894 8.886 11.047 -0.9493 -0.0852 -0.1219 47805TIP3 H114314 4.977 8.869 11.092 -1.2169 -2.6329 -0.4018 47805TIP3 H214315 4.910 8.861 10.956 -2.1888 -1.4265 -0.0167 47806TIP3 OH214316 6.638 6.229 13.147 -0.5424 -0.1251 0.6050 47806TIP3 H114317 6.694 6.176 13.205 0.0368 2.0305 2.1592 47806TIP3 H214318 6.683 6.228 13.063 -0.2517 -1.5809 0.7470 47807TIP3 OH214319 5.682 7.287 1.000 -0.4874 0.0926 0.2286 47807TIP3 H114320 5.774 7.309 1.014 -0.5304 0.1949 0.3606 47807TIP3 H214321 5.643 7.368 0.968 -0.4505 -0.0599 -0.2064 47808TIP3 OH214322 12.111 3.253 10.828 0.3274 0.1419 -0.1882 47808TIP3 H114323 12.053 3.186 10.793 0.5401 0.2753 -0.8046 47808TIP3 H214324 12.052 3.315 10.873 -0.0516 0.4562 -1.0923 47809TIP3 OH214325 9.585 8.493 14.672 -0.8765 0.1198 -0.1561 47809TIP3 H114326 9.627 8.464 14.753 -2.7581 -0.6095 0.6337 47809TIP3 H214327 9.655 8.532 14.620 0.3737 0.6266 1.8284 47810TIP3 OH214328 12.040 2.337 0.145 -0.1789 0.0830 0.4166 47810TIP3 H114329 12.123 2.297 0.172 1.0502 3.9406 3.2572 47810TIP3 H214330 12.058 2.374 0.059 1.0655 0.7390 0.9381 47811TIP3 OH214331 3.242 3.790 5.110 0.5543 -0.8796 -0.0128 47811TIP3 H114332 3.172 3.820 5.169 0.2208 -1.9260 0.1416 47811TIP3 H214333 3.282 3.717 5.156 1.4368 -0.6003 -0.3282 47812TIP3 OH214334 4.288 2.495 3.797 -0.1677 0.2620 -0.2485 47812TIP3 H114335 4.348 2.522 3.727 -1.6423 2.3059 -0.8433 47812TIP3 H214336 4.333 2.517 3.878 0.3616 0.6987 -0.6544 47813TIP3 OH214337 8.858 8.370 12.348 0.0899 0.1781 0.4208 47813TIP3 H114338 8.825 8.281 12.360 0.3250 0.0873 0.4080 47813TIP3 H214339 8.812 8.421 12.414 -2.1906 0.6211 -1.3930 47814TIP3 OH214340 7.650 9.470 2.744 -0.1904 -0.1765 0.2844 47814TIP3 H114341 7.666 9.539 2.808 -1.4532 1.2564 -0.9011 47814TIP3 H214342 7.556 9.456 2.746 -0.2846 0.0487 -1.4199 47815TIP3 OH214343 11.679 11.487 10.835 0.1914 -0.0412 0.1238 47815TIP3 H114344 11.735 11.551 10.880 0.1967 -1.3081 2.0681 47815TIP3 H214345 11.596 11.533 10.823 0.3457 0.5250 1.0489 47816TIP3 OH214346 4.395 6.819 4.705 -0.3414 0.2644 0.7900 47816TIP3 H114347 4.313 6.784 4.671 -0.0421 0.6967 -0.4389 47816TIP3 H214348 4.424 6.882 4.639 0.8567 0.3073 1.3187 47817TIP3 OH214349 4.297 10.806 14.727 -0.1927 0.4131 -0.2138 47817TIP3 H114350 4.370 10.838 14.675 0.8589 0.2731 1.1266 47817TIP3 H214351 4.271 10.881 14.781 0.1747 -0.0510 0.6249 47818TIP3 OH214352 3.129 7.780 2.039 -0.3406 0.2801 0.0127 47818TIP3 H114353 3.050 7.773 2.093 -0.0567 -0.6817 0.3122 47818TIP3 H214354 3.192 7.826 2.094 -0.8408 1.5226 -0.4148 47819TIP3 OH214355 2.369 10.647 6.409 0.8469 -0.3162 0.3979 47819TIP3 H114356 2.364 10.742 6.412 0.1746 -0.3448 0.2665 47819TIP3 H214357 2.367 10.625 6.316 -0.0974 -0.5050 0.4502 47820TIP3 OH214358 0.227 8.734 13.867 0.0850 -0.0739 -0.2841 47820TIP3 H114359 0.142 8.747 13.908 0.0919 -3.1659 1.0426 47820TIP3 H214360 0.207 8.716 13.775 -0.7297 -0.6905 -0.0019 47821TIP3 OH214361 7.194 3.581 14.826 -0.2320 -0.2100 0.1781 47821TIP3 H114362 7.121 3.638 14.848 -0.2968 -0.6184 1.0609 47821TIP3 H214363 7.266 3.611 14.882 -0.8640 -2.3072 2.2594 47822TIP3 OH214364 4.802 5.651 4.114 0.2081 -0.2882 -0.0516 47822TIP3 H114365 4.707 5.639 4.115 -0.1761 2.1266 0.9664 47822TIP3 H214366 4.823 5.666 4.022 -0.2462 -1.6821 -0.3998 47823TIP3 OH214367 0.620 11.742 13.568 0.3517 0.3531 0.0212 47823TIP3 H114368 0.616 11.815 13.506 1.5432 2.3759 2.1680 47823TIP3 H214369 0.567 11.770 13.642 0.5962 -1.0930 0.7809 47824TIP3 OH214370 7.340 0.694 5.070 -0.2718 -0.5622 -0.0107 47824TIP3 H114371 7.429 0.720 5.045 -0.2894 -1.4382 -1.0403 47824TIP3 H214372 7.322 0.616 5.018 -1.8766 -0.0629 -0.2580 47825TIP3 OH214373 8.880 7.738 14.790 -0.4001 0.2231 -0.2825 47825TIP3 H114374 8.931 7.818 14.776 0.0525 0.0489 0.3420 47825TIP3 H214375 8.815 7.739 14.720 0.1436 0.7048 -0.7968 47826TIP3 OH214376 6.424 2.130 8.965 -0.1846 -0.1991 0.0958 47826TIP3 H114377 6.355 2.185 8.927 -0.8666 -0.4885 0.8850 47826TIP3 H214378 6.403 2.041 8.935 -0.7915 -0.4469 1.1930 47827TIP3 OH214379 8.868 10.480 4.802 -0.3618 -0.3420 0.8415 47827TIP3 H114380 8.790 10.536 4.804 1.1446 2.1469 -1.9105 47827TIP3 H214381 8.938 10.534 4.839 1.1115 -0.2701 -1.7967 47828TIP3 OH214382 8.120 10.582 1.197 0.4789 -0.0738 -0.3212 47828TIP3 H114383 8.094 10.604 1.107 -0.7478 0.1779 0.0860 47828TIP3 H214384 8.076 10.647 1.252 -2.4051 -2.7258 0.8360 47829TIP3 OH214385 5.931 1.179 4.768 -1.0594 0.3354 -0.1983 47829TIP3 H114386 5.989 1.116 4.811 0.1859 0.6991 -1.2583 47829TIP3 H214387 5.843 1.147 4.786 -0.5333 -0.3879 1.2535 47830TIP3 OH214388 6.396 1.096 1.551 -0.0714 -0.1355 0.2889 47830TIP3 H114389 6.465 1.031 1.539 -0.7489 -0.6695 -0.9397 47830TIP3 H214390 6.431 1.156 1.617 1.3469 -0.6700 0.0653 47831TIP3 OH214391 10.462 10.521 2.135 -0.2095 -0.4846 -0.0268 47831TIP3 H114392 10.465 10.512 2.040 0.1785 3.6475 -0.5954 47831TIP3 H214393 10.369 10.530 2.155 -0.3052 -1.5150 0.0839 47832TIP3 OH214394 8.740 1.158 3.993 -0.5632 0.2808 -0.0810 47832TIP3 H114395 8.778 1.196 3.914 0.6296 -1.5387 -0.4335 47832TIP3 H214396 8.658 1.118 3.964 -0.0964 -0.4391 -0.4259 47833TIP3 OH214397 10.210 6.449 14.213 0.5323 0.0442 -0.0735 47833TIP3 H114398 10.129 6.481 14.253 -0.3502 -0.7982 -1.1140 47833TIP3 H214399 10.274 6.518 14.231 -0.2541 0.4649 1.2745 47834TIP3 OH214400 0.223 3.387 10.238 -0.4012 -0.1266 0.4775 47834TIP3 H114401 0.297 3.423 10.287 -0.6972 1.7705 -0.3702 47834TIP3 H214402 0.263 3.346 10.161 -0.2080 1.5062 -0.3416 47835TIP3 OH214403 10.446 11.789 10.240 -0.2363 -0.3215 -0.3003 47835TIP3 H114404 10.428 11.858 10.176 0.1121 1.2432 1.2126 47835TIP3 H214405 10.361 11.767 10.277 -0.1629 0.5535 0.4205 47836TIP3 OH214406 6.486 11.313 0.492 -0.2738 0.2034 0.0988 47836TIP3 H114407 6.578 11.340 0.502 -0.8195 1.7966 1.2278 47836TIP3 H214408 6.437 11.395 0.491 -1.7506 -0.6436 0.0847 47837TIP3 OH214409 7.071 3.971 10.072 0.2698 1.1922 0.3624 47837TIP3 H114410 7.014 3.909 10.118 -0.3025 1.5156 0.0979 47837TIP3 H214411 7.157 3.929 10.071 -0.4535 -0.4136 -1.3124 47838TIP3 OH214412 10.519 2.448 14.242 0.2952 0.2678 -0.7309 47838TIP3 H114413 10.579 2.400 14.186 0.0933 -2.0596 0.9215 47838TIP3 H214414 10.445 2.471 14.185 0.8896 -0.4456 -1.8114 47839TIP3 OH214415 1.204 3.085 5.507 -0.4509 0.0535 0.2178 47839TIP3 H114416 1.176 3.026 5.437 1.7065 -0.0784 -0.6181 47839TIP3 H214417 1.151 3.164 5.495 -1.5872 -0.7619 -0.2325 47840TIP3 OH214418 11.112 7.803 3.996 -0.2117 -0.2189 -0.3163 47840TIP3 H114419 11.182 7.818 4.059 0.9608 0.1422 -1.6427 47840TIP3 H214420 11.144 7.731 3.942 -0.1339 0.9499 -1.8977 47841TIP3 OH214421 10.227 10.191 1.580 -0.0798 0.6916 0.0185 47841TIP3 H114422 10.214 10.276 1.622 -0.9845 -0.4633 2.2683 47841TIP3 H214423 10.161 10.134 1.620 0.6421 -1.1368 -1.2399 47842TIP3 OH214424 5.579 0.852 2.156 0.6180 0.3056 -0.2607 47842TIP3 H114425 5.568 0.774 2.101 0.3464 -0.0669 0.3134 47842TIP3 H214426 5.668 0.883 2.136 1.9269 -1.8635 1.6383 47843TIP3 OH214427 8.252 9.903 12.995 0.3543 -0.5777 0.5662 47843TIP3 H114428 8.186 9.872 13.057 -0.5551 -0.2954 -0.2400 47843TIP3 H214429 8.229 9.863 12.912 1.1970 -0.4558 0.2563 47844TIP3 OH214430 0.538 3.072 14.053 -0.2907 0.4955 -0.7539 47844TIP3 H114431 0.630 3.064 14.077 0.5794 -0.1270 -3.7461 47844TIP3 H214432 0.534 3.148 13.995 -1.4155 -0.0393 -1.4376 47845TIP3 OH214433 10.807 9.711 13.141 -0.7007 0.3934 -0.3148 47845TIP3 H114434 10.757 9.730 13.061 -1.2427 1.8769 0.3365 47845TIP3 H214435 10.881 9.771 13.137 -0.3884 0.0287 -0.0107 47846TIP3 OH214436 2.306 7.766 0.568 -0.2704 -1.1755 -0.0012 47846TIP3 H114437 2.262 7.685 0.540 -0.2737 -1.1877 0.0393 47846TIP3 H214438 2.264 7.789 0.651 1.0412 -2.1976 0.9953 47847TIP3 OH214439 3.481 1.720 11.433 -0.0366 0.3504 -0.0463 47847TIP3 H114440 3.545 1.734 11.503 -0.0363 -0.6557 0.1710 47847TIP3 H214441 3.405 1.684 11.477 -0.0001 -0.3909 -0.5637 47848TIP3 OH214442 2.502 8.145 2.135 -0.9613 0.0723 -0.0534 47848TIP3 H114443 2.463 8.134 2.049 -1.5630 -1.1557 0.3603 47848TIP3 H214444 2.594 8.123 2.123 -1.0925 -0.3227 -0.3460 47849TIP3 OH214445 1.794 5.195 15.308 0.4282 0.4666 -0.2223 47849TIP3 H114446 1.708 5.227 15.337 -0.6728 -3.9364 2.2478 47849TIP3 H214447 1.852 5.215 15.381 0.8493 0.8469 -0.6550 47850TIP3 OH214448 3.898 5.161 12.584 0.4632 -0.4929 0.0901 47850TIP3 H114449 3.841 5.148 12.508 -0.1615 -1.7941 0.7506 47850TIP3 H214450 3.987 5.161 12.548 0.1746 -1.0897 -0.6476 47851TIP3 OH214451 1.860 11.534 11.212 -0.1900 0.2493 0.4206 47851TIP3 H114452 1.771 11.503 11.228 0.2498 -0.8197 0.9665 47851TIP3 H214453 1.883 11.497 11.127 -0.3340 0.6681 0.2020 47852TIP3 OH214454 2.314 8.053 3.543 -0.0837 0.1385 -0.4022 47852TIP3 H114455 2.319 8.105 3.623 0.5515 0.0002 -0.3467 47852TIP3 H214456 2.227 8.014 3.545 0.2495 -0.5900 0.6813 47853TIP3 OH214457 4.862 8.835 11.503 -0.1623 0.5398 0.2115 47853TIP3 H114458 4.914 8.817 11.581 -1.2228 -2.1325 0.3940 47853TIP3 H214459 4.788 8.775 11.508 -1.2493 1.5492 -1.9667 47854TIP3 OH214460 0.307 0.083 14.444 0.2393 -0.7683 0.4419 47854TIP3 H114461 0.229 0.137 14.430 1.3955 0.5610 -1.4146 47854TIP3 H214462 0.276 12.117 14.435 -1.4033 -0.3806 1.7435 47855TIP3 OH214463 3.348 7.416 9.642 0.2025 0.6112 -0.1148 47855TIP3 H114464 3.440 7.444 9.635 -0.2657 1.7223 -3.5436 47855TIP3 H214465 3.303 7.492 9.680 0.3961 0.8774 -0.4088 47856TIP3 OH214466 2.514 4.259 10.734 -0.6242 -0.0151 -0.0544 47856TIP3 H114467 2.571 4.186 10.758 0.6816 0.1375 -2.3681 47856TIP3 H214468 2.438 4.219 10.694 1.2521 -0.2661 -3.7977 47857TIP3 OH214469 9.618 2.142 4.476 -0.4020 0.5071 -0.3853 47857TIP3 H114470 9.656 2.165 4.561 0.9842 -1.5723 -0.3716 47857TIP3 H214471 9.530 2.110 4.497 0.0761 -0.3811 0.3538 47858TIP3 OH214472 6.616 7.583 10.019 -0.7491 -0.2277 0.0283 47858TIP3 H114473 6.584 7.631 9.942 1.1827 0.7818 -0.2069 47858TIP3 H214474 6.704 7.617 10.034 -0.1742 -2.0900 1.2789 47859TIP3 OH214475 7.253 11.502 14.342 -0.0719 0.5733 -0.4679 47859TIP3 H114476 7.237 11.485 14.249 -3.2959 -0.0852 0.0832 47859TIP3 H214477 7.173 11.543 14.373 -0.0751 -1.3652 2.5068 47860TIP3 OH214478 3.530 8.236 1.686 -0.1641 -0.1443 -0.3806 47860TIP3 H114479 3.447 8.237 1.734 -0.2163 0.1938 -0.4738 47860TIP3 H214480 3.514 8.178 1.611 -0.5512 0.4844 -0.7999 47861TIP3 OH214481 5.561 5.751 14.115 -0.1173 0.2627 -0.3467 47861TIP3 H114482 5.552 5.673 14.061 2.1700 -0.9999 0.9032 47861TIP3 H214483 5.624 5.805 14.067 -0.3004 0.4893 -0.3309 47862TIP3 OH214484 8.262 11.330 0.716 0.3892 0.9407 -0.0772 47862TIP3 H114485 8.254 11.239 0.745 -1.1679 1.3728 0.9157 47862TIP3 H214486 8.257 11.325 0.620 0.6296 -0.0293 -0.0495 47863TIP3 OH214487 0.270 0.006 3.088 0.1567 -0.0899 -0.0178 47863TIP3 H114488 0.259 0.017 3.183 -0.6608 1.5217 -0.2652 47863TIP3 H214489 0.220 12.051 3.067 1.7391 -1.4851 1.0941 47864TIP3 OH214490 10.129 2.058 10.157 -0.1750 -0.6025 -0.4238 47864TIP3 H114491 10.095 2.090 10.241 -1.0337 -1.2767 -0.4923 47864TIP3 H214492 10.156 2.137 10.110 0.6540 -0.2432 0.6181 47865TIP3 OH214493 2.345 10.377 12.209 0.5108 -0.4863 -0.9618 47865TIP3 H114494 2.369 10.469 12.221 -0.5683 -0.1231 -1.4943 47865TIP3 H214495 2.269 10.364 12.265 1.8314 -1.6233 0.6978 47866TIP3 OH214496 6.971 1.652 3.366 0.3128 0.1067 0.1583 47866TIP3 H114497 7.066 1.652 3.362 0.2799 -1.0587 -1.3858 47866TIP3 H214498 6.947 1.561 3.384 -0.5431 -0.4455 -3.0849 47867TIP3 OH214499 3.728 10.838 5.280 -0.5170 -0.1948 -0.3209 47867TIP3 H114500 3.773 10.869 5.201 -0.3327 0.1287 -0.0929 47867TIP3 H214501 3.685 10.757 5.253 -0.2314 -0.2297 -0.6830 47868TIP3 OH214502 2.309 3.684 0.784 -0.4506 -0.2981 0.6434 47868TIP3 H114503 2.225 3.730 0.793 -1.0402 -0.6214 -2.2146 47868TIP3 H214504 2.369 3.750 0.748 0.1277 -0.4493 1.3165 47869TIP3 OH214505 3.463 7.038 2.754 -0.0829 -0.2319 -0.0872 47869TIP3 H114506 3.506 7.021 2.838 -0.5984 0.6116 0.3498 47869TIP3 H214507 3.527 7.008 2.689 0.3869 -0.7410 0.5928 47870TIP3 OH214508 9.509 0.640 10.751 -0.5464 0.1886 -0.0373 47870TIP3 H114509 9.514 0.725 10.708 -1.4156 1.0218 1.4057 47870TIP3 H214510 9.498 0.661 10.844 -0.5172 -1.5098 0.3847 47871TIP3 OH214511 5.515 7.263 0.330 0.0986 -0.3429 0.0188 47871TIP3 H114512 5.610 7.265 0.326 0.0935 -0.0732 0.0746 47871TIP3 H214513 5.487 7.347 0.294 -0.1243 -0.5201 -0.2262 47872TIP3 OH214514 2.088 11.606 14.795 0.2356 -0.5271 -0.3437 47872TIP3 H114515 2.096 11.651 14.879 0.8904 -0.9246 -0.1923 47872TIP3 H214516 2.092 11.513 14.817 -0.3209 -0.6550 -0.7435 47873TIP3 OH214517 10.728 6.957 10.032 -0.2603 -0.3873 -0.1079 47873TIP3 H114518 10.655 6.928 9.978 -2.3869 2.7336 0.8156 47873TIP3 H214519 10.805 6.945 9.977 -1.8172 -1.1188 -2.2394 47874TIP3 OH214520 2.437 11.709 1.164 -0.4190 0.1892 -0.2396 47874TIP3 H114521 2.403 11.702 1.075 0.5811 -1.2390 -0.5421 47874TIP3 H214522 2.441 11.803 1.181 0.5591 0.5349 -2.1539 47875TIP3 OH214523 7.945 0.015 9.142 -0.1714 -0.0618 1.1072 47875TIP3 H114524 7.891 12.096 9.076 1.3687 -0.6332 0.1629 47875TIP3 H214525 7.952 0.106 9.113 0.3440 -0.2675 0.5607 47876TIP3 OH214526 9.804 10.646 11.451 -0.3867 0.3947 -0.8058 47876TIP3 H114527 9.769 10.718 11.400 -2.1753 0.0648 -0.1225 47876TIP3 H214528 9.772 10.662 11.540 -0.6589 -1.0965 -0.6041 47877TIP3 OH214529 11.567 2.552 1.096 -0.0112 0.0351 0.0724 47877TIP3 H114530 11.578 2.555 1.191 0.7795 -0.2470 -0.0004 47877TIP3 H214531 11.650 2.584 1.061 -0.7996 1.4906 -0.5346 47878TIP3 OH214532 1.455 1.385 0.081 0.5893 -0.2107 0.4690 47878TIP3 H114533 1.401 1.333 0.139 0.8211 0.7097 1.5448 47878TIP3 H214534 1.399 1.404 0.005 0.0850 -0.9285 0.6604 47879TIP3 OH214535 8.510 2.192 9.020 -0.6457 0.3440 -0.0874 47879TIP3 H114536 8.499 2.107 8.977 0.7656 0.4663 -0.7742 47879TIP3 H214537 8.605 2.205 9.022 -0.7938 1.4329 0.9678 47880TIP3 OH214538 9.880 9.510 14.523 -0.3342 -0.2587 0.2351 47880TIP3 H114539 9.930 9.565 14.583 -1.2063 0.7487 0.0704 47880TIP3 H214540 9.923 9.522 14.438 1.7109 -2.6863 0.7844 47881TIP3 OH214541 3.131 7.266 12.252 0.0720 0.3830 0.2407 47881TIP3 H114542 3.131 7.333 12.183 -1.3511 0.7530 0.5751 47881TIP3 H214543 3.177 7.192 12.213 1.5204 1.4565 -0.2093 47882TIP3 OH214544 9.810 4.162 13.797 -0.3196 -0.2887 -0.6639 47882TIP3 H114545 9.811 4.097 13.726 2.7745 -1.1048 0.0194 47882TIP3 H214546 9.878 4.224 13.773 -1.0273 0.9183 0.3483 47883TIP3 OH214547 9.993 9.467 3.710 0.2763 0.8795 -0.2033 47883TIP3 H114548 9.940 9.531 3.758 1.4893 -0.3025 2.9493 47883TIP3 H214549 9.968 9.383 3.747 -0.2378 -0.4575 -3.2561 47884TIP3 OH214550 3.546 0.717 1.963 -0.2058 -0.1805 -0.7312 47884TIP3 H114551 3.621 0.776 1.965 -1.1746 1.1949 -2.0620 47884TIP3 H214552 3.531 0.693 2.054 1.4760 -0.0356 -0.3858 47885TIP3 OH214553 9.840 2.260 0.676 0.2612 0.2634 0.3253 47885TIP3 H114554 9.917 2.276 0.621 -0.3511 0.9482 -0.3766 47885TIP3 H214555 9.831 2.165 0.679 0.2663 0.2140 -0.8488 47886TIP3 OH214556 5.609 3.783 5.759 0.0059 -0.1318 -0.1658 47886TIP3 H114557 5.660 3.706 5.781 -0.0047 -0.0696 0.0831 47886TIP3 H214558 5.560 3.803 5.839 -0.6147 -0.3535 -0.4834 47887TIP3 OH214559 2.290 0.619 11.588 -0.0209 -0.4166 0.1510 47887TIP3 H114560 2.203 0.644 11.618 -0.1052 -1.1804 0.5659 47887TIP3 H214561 2.307 0.675 11.512 -0.7813 -0.1210 0.1963 47888TIP3 OH214562 5.031 8.501 15.290 0.0266 -0.1429 0.5261 47888TIP3 H114563 4.995 8.460 15.211 0.0092 -0.4021 0.6678 47888TIP3 H214564 5.065 8.585 15.260 0.1309 -0.2943 0.2196 47889TIP3 OH214565 7.859 3.787 0.437 -0.4204 0.0476 -0.1568 47889TIP3 H114566 7.942 3.744 0.461 -0.7053 0.4263 1.6945 47889TIP3 H214567 7.799 3.715 0.418 0.3127 -0.2333 -1.4786 47890TIP3 OH214568 2.666 3.830 12.162 -0.6857 0.2782 0.1214 47890TIP3 H114569 2.576 3.858 12.180 -1.0092 -1.9772 2.7427 47890TIP3 H214570 2.721 3.902 12.193 -1.5619 -0.0928 2.7798 47891TIP3 OH214571 7.861 10.876 10.600 -0.1836 0.1467 0.0083 47891TIP3 H114572 7.766 10.881 10.613 -0.5768 0.9428 -2.6380 47891TIP3 H214573 7.894 10.839 10.682 -2.6489 0.7737 1.3896 47892TIP3 OH214574 8.614 11.879 11.880 0.0637 -0.7000 -0.6796 47892TIP3 H114575 8.556 11.907 11.809 -0.0563 0.9933 0.0215 47892TIP3 H214576 8.649 11.795 11.851 -0.4973 -0.3793 -2.4235 47893TIP3 OH214577 11.323 10.468 4.753 0.1193 0.0830 0.5859 47893TIP3 H114578 11.303 10.378 4.779 0.5442 -0.3378 -0.4930 47893TIP3 H214579 11.255 10.491 4.690 0.5362 0.1794 0.1628 47894TIP3 OH214580 10.333 10.383 0.847 -0.0681 0.0418 0.7226 47894TIP3 H114581 10.319 10.474 0.872 -2.4115 -0.2785 0.7310 47894TIP3 H214582 10.351 10.386 0.753 0.8166 0.5725 0.8989 47895TIP3 OH214583 2.696 9.806 3.781 0.1417 -0.2313 -0.1272 47895TIP3 H114584 2.698 9.882 3.722 -0.7011 -0.5774 -0.6278 47895TIP3 H214585 2.688 9.844 3.868 -0.6434 0.2687 -0.4001 47896TIP3 OH214586 10.444 6.712 9.866 -0.0478 0.4147 0.0983 47896TIP3 H114587 10.380 6.782 9.850 -0.4394 0.6569 2.4550 47896TIP3 H214588 10.516 6.732 9.806 -2.0818 0.1364 -2.6780 47897TIP3 OH214589 6.927 2.787 0.453 -0.0983 -0.1774 -0.7128 47897TIP3 H114590 6.898 2.698 0.435 0.5187 -0.3179 -1.0508 47897TIP3 H214591 6.975 2.781 0.535 0.7722 -0.3489 -1.2196 47898TIP3 OH214592 6.037 5.861 10.674 0.3034 0.2719 -0.7363 47898TIP3 H114593 5.943 5.857 10.693 0.4448 1.5931 0.4271 47898TIP3 H214594 6.043 5.858 10.579 -0.7455 -2.1853 -0.8151 47899TIP3 OH214595 5.585 2.760 2.371 -0.4746 0.0114 0.2581 47899TIP3 H114596 5.595 2.779 2.278 -3.0362 2.3444 0.3012 47899TIP3 H214597 5.500 2.715 2.377 -0.0336 -0.7071 1.4293 47900TIP3 OH214598 9.117 10.161 14.311 0.5668 0.0382 0.5412 47900TIP3 H114599 9.184 10.093 14.304 0.8152 0.1847 1.3076 47900TIP3 H214600 9.035 10.118 14.288 0.3780 -1.1139 3.0185 47901TIP3 OH214601 11.649 3.794 9.934 0.0351 -0.5985 -0.8033 47901TIP3 H114602 11.554 3.785 9.938 -0.0998 0.9125 2.3613 47901TIP3 H214603 11.683 3.706 9.949 -0.7601 -1.2787 -2.6127 47902TIP3 OH214604 0.382 10.047 0.761 0.0643 -0.5982 -0.3373 47902TIP3 H114605 0.359 9.989 0.833 -1.0774 0.7153 0.4060 47902TIP3 H214606 0.470 10.079 0.783 0.3611 -1.3892 -0.3380 47903TIP3 OH214607 4.875 7.577 5.580 -0.3972 -0.3288 -0.2194 47903TIP3 H114608 4.830 7.633 5.643 -1.1299 -1.6298 0.4468 47903TIP3 H214609 4.938 7.528 5.632 -0.1557 -0.5433 -0.7073 47904TIP3 OH214610 3.640 3.793 0.431 -0.1302 0.1783 0.1102 47904TIP3 H114611 3.655 3.801 0.525 3.1202 -0.5625 -0.2252 47904TIP3 H214612 3.697 3.722 0.403 -1.7764 -0.3311 -2.3096 47905TIP3 OH214613 4.791 8.573 0.200 -0.1292 -0.0323 -0.2941 47905TIP3 H114614 4.797 8.618 0.284 -0.0129 0.4756 -0.5679 47905TIP3 H214615 4.780 8.644 0.136 -2.1434 -0.5245 -0.5340 47906TIP3 OH214616 5.954 0.392 11.448 0.1016 0.1182 -0.3624 47906TIP3 H114617 5.887 0.344 11.399 -0.9463 -0.0756 1.2010 47906TIP3 H214618 5.920 0.481 11.453 -0.1019 -0.0060 0.5249 47907TIP3 OH214619 1.060 0.513 14.147 -0.0040 0.2260 -0.1041 47907TIP3 H114620 0.983 0.540 14.096 0.8312 -1.8657 -2.7296 47907TIP3 H214621 1.130 0.571 14.115 0.5277 -1.1100 -1.4998 47908TIP3 OH214622 2.907 1.914 12.083 0.7373 0.4395 0.5551 47908TIP3 H114623 2.894 1.966 12.162 0.5447 1.8391 -0.3668 47908TIP3 H214624 2.949 1.973 12.021 -0.0634 -0.3031 -0.7508 47909TIP3 OH214625 6.365 7.611 2.888 -0.3019 0.3416 -0.1239 47909TIP3 H114626 6.443 7.666 2.879 1.8262 -2.1371 1.5976 47909TIP3 H214627 6.330 7.632 2.974 -0.7872 0.5397 -0.3668 47910TIP3 OH214628 9.605 7.414 0.624 -0.5969 -0.3603 -0.1326 47910TIP3 H114629 9.618 7.407 0.718 0.0626 4.7336 0.4653 47910TIP3 H214630 9.511 7.397 0.611 -0.5772 -1.7502 1.2968 47911TIP3 OH214631 11.173 10.670 2.249 -0.0771 0.5741 0.0343 47911TIP3 H114632 11.236 10.740 2.268 0.3738 0.8629 -2.2492 47911TIP3 H214633 11.226 10.597 2.219 -0.6535 -0.2946 1.0534 47912TIP3 OH214634 7.409 2.609 11.704 -0.2077 0.1825 0.1998 47912TIP3 H114635 7.467 2.627 11.631 0.6648 -0.7469 0.6428 47912TIP3 H214636 7.338 2.557 11.667 0.9109 -1.4293 0.2153 47913TIP3 OH214637 9.305 1.882 11.779 0.7065 0.1906 -0.4081 47913TIP3 H114638 9.245 1.947 11.816 -0.2053 -0.8579 0.0040 47913TIP3 H214639 9.390 1.927 11.777 0.2108 1.2130 0.3630 47914TIP3 OH214640 8.878 3.305 11.853 -0.0153 0.0477 -0.1115 47914TIP3 H114641 8.899 3.386 11.899 -0.7246 0.7579 -1.0067 47914TIP3 H214642 8.782 3.306 11.845 0.0570 -0.2429 -1.2409 47915TIP3 OH214643 1.866 2.643 1.413 0.4632 -0.6339 0.4058 47915TIP3 H114644 1.877 2.672 1.323 -3.0509 -0.5426 -0.1423 47915TIP3 H214645 1.932 2.691 1.463 -0.1099 2.4392 -1.5550 47916TIP3 OH214646 6.134 2.818 12.913 -0.3297 0.0475 -0.6868 47916TIP3 H114647 6.184 2.899 12.923 0.0621 -0.3718 1.3549 47916TIP3 H214648 6.057 2.830 12.969 -0.3043 -0.9327 -0.4117 47917TIP3 OH214649 1.235 5.426 1.543 0.0059 -0.5034 0.0561 47917TIP3 H114650 1.176 5.381 1.603 0.3681 -1.5809 -0.3720 47917TIP3 H214651 1.296 5.474 1.600 2.2360 -3.8437 0.7677 47918TIP3 OH214652 7.134 3.471 12.636 -0.0895 -0.3820 -0.2250 47918TIP3 H114653 7.203 3.411 12.609 0.0450 -0.6739 0.7403 47918TIP3 H214654 7.063 3.456 12.573 0.5568 -0.3748 -0.9686 47919TIP3 OH214655 10.718 10.004 4.352 0.2732 0.1291 0.5542 47919TIP3 H114656 10.660 10.081 4.353 -0.8477 -0.5907 -1.8050 47919TIP3 H214657 10.790 10.029 4.294 0.4768 -0.2319 0.6467 47920TIP3 OH214658 9.799 11.523 3.780 0.2402 0.1433 0.1694 47920TIP3 H114659 9.891 11.497 3.780 -0.0907 -1.0682 -0.1230 47920TIP3 H214660 9.773 11.523 3.688 -0.1417 0.1609 0.2744 47921TIP3 OH214661 0.887 8.515 0.230 -0.0356 0.3608 -0.4773 47921TIP3 H114662 0.826 8.445 0.203 -2.8247 1.6304 1.9380 47921TIP3 H214663 0.946 8.472 0.292 -0.4611 -0.2751 -0.4955 47922TIP3 OH214664 6.512 11.258 1.697 -0.0670 -0.4569 -0.2538 47922TIP3 H114665 6.458 11.337 1.693 0.6394 0.0081 -1.0553 47922TIP3 H214666 6.450 11.186 1.683 -0.8425 -0.1263 1.2256 47923TIP3 OH214667 7.338 7.895 0.655 0.2672 0.3508 0.1957 47923TIP3 H114668 7.300 7.983 0.667 -1.2173 -0.2462 0.1087 47923TIP3 H214669 7.270 7.846 0.609 1.2399 -0.7384 -0.1219 47924TIP3 OH214670 0.744 10.252 2.502 0.6334 -0.3065 -0.4363 47924TIP3 H114671 0.653 10.274 2.479 0.7531 0.3142 -0.3353 47924TIP3 H214672 0.796 10.286 2.429 0.7303 -1.2813 -0.8311 47925TIP3 OH214673 8.294 7.663 10.808 -0.5300 0.1468 0.1909 47925TIP3 H114674 8.313 7.576 10.773 -0.9632 -1.1185 2.8717 47925TIP3 H214675 8.355 7.673 10.881 -0.9831 1.8025 0.3749 47926TIP3 OH214676 0.978 3.785 13.424 -0.2382 0.2574 0.2178 47926TIP3 H114677 1.009 3.798 13.335 0.9816 -0.7455 0.4730 47926TIP3 H214678 1.043 3.728 13.465 -0.8534 0.5641 1.7074 47927TIP3 OH214679 6.418 5.013 15.254 -0.3522 0.1885 0.0467 47927TIP3 H114680 6.454 5.074 15.318 -1.3122 1.1486 -0.2980 47927TIP3 H214681 6.323 5.019 15.265 -0.4888 -0.5322 -0.6381 47928TIP3 OH214682 11.276 7.316 1.747 -0.0084 -0.2806 -0.3318 47928TIP3 H114683 11.262 7.291 1.656 0.8366 -2.5140 0.0954 47928TIP3 H214684 11.189 7.336 1.780 -0.2664 1.1952 -1.7540 47929TIP3 OH214685 4.739 1.981 1.420 -0.2438 0.3541 -0.1317 47929TIP3 H114686 4.727 2.073 1.441 -3.4494 0.6383 -2.5132 47929TIP3 H214687 4.775 1.980 1.332 1.9725 -0.7738 0.7056 47930TIP3 OH214688 8.258 5.700 15.239 -0.3241 0.4553 0.2537 47930TIP3 H114689 8.314 5.636 15.197 0.1226 0.5798 0.6583 47930TIP3 H214690 8.238 5.663 15.325 -1.7048 -0.0664 -0.2490 47931TIP3 OH214691 1.916 7.173 1.096 -0.2679 0.1292 -0.6731 47931TIP3 H114692 1.855 7.244 1.119 -0.3016 -0.3149 0.7076 47931TIP3 H214693 2.002 7.206 1.122 -0.5477 -1.2530 2.5468 47932TIP3 OH214694 5.204 0.840 13.353 0.2495 -0.6344 -0.7894 47932TIP3 H114695 5.184 0.836 13.447 1.0868 -2.5639 -0.6604 47932TIP3 H214696 5.158 0.918 13.323 -1.1205 -0.6967 0.9686 47933TIP3 OH214697 7.118 11.341 4.517 0.7833 -0.7245 -0.2336 47933TIP3 H114698 7.053 11.293 4.569 -0.2958 -0.8021 -1.6054 47933TIP3 H214699 7.169 11.390 4.582 -0.8927 -0.3433 0.8542 47934TIP3 OH214700 2.518 4.227 0.771 -0.0905 -0.5591 -0.3892 47934TIP3 H114701 2.453 4.276 0.821 -1.0716 -0.4399 -1.7165 47934TIP3 H214702 2.597 4.281 0.775 -0.2958 -0.3230 0.6072 47935TIP3 OH214703 3.688 6.366 12.410 -0.0555 -0.0372 0.0977 47935TIP3 H114704 3.601 6.366 12.369 -0.1132 -1.1790 0.1665 47935TIP3 H214705 3.747 6.397 12.342 -0.3069 -0.7834 -0.4726 47936TIP3 OH214706 5.002 9.369 15.312 -0.2737 0.0775 -0.3493 47936TIP3 H114707 5.070 9.401 15.253 0.2768 -0.2063 0.1261 47936TIP3 H214708 4.982 9.443 15.369 -0.0469 0.0261 -0.2027 47937TIP3 OH214709 3.853 1.398 13.833 0.2088 -0.1640 -0.0387 47937TIP3 H114710 3.911 1.448 13.890 -1.3456 0.9550 0.6291 47937TIP3 H214711 3.809 1.463 13.779 -1.7978 -0.7563 0.7816 47938TIP3 OH214712 8.390 2.156 9.560 -0.1261 -0.7042 0.0275 47938TIP3 H114713 8.439 2.219 9.507 0.1426 -0.2117 0.8392 47938TIP3 H214714 8.419 2.173 9.649 -1.0309 -1.0997 0.4072 47939TIP3 OH214715 2.136 1.910 0.016 0.7762 -0.5677 -0.5980 47939TIP3 H114716 2.224 1.891 0.050 -0.0553 -1.3234 1.2512 47939TIP3 H214717 2.094 1.961 0.085 -0.0194 0.4215 -1.7779 47940TIP3 OH214718 6.807 1.917 4.416 -0.4037 -0.2855 0.0379 47940TIP3 H114719 6.764 1.841 4.456 0.5275 -2.1424 -2.2773 47940TIP3 H214720 6.738 1.959 4.364 -0.2573 -1.3777 -1.0941 47941TIP3 OH214721 0.724 2.491 4.624 -0.3887 0.0152 -0.3418 47941TIP3 H114722 0.787 2.519 4.691 -1.1264 -0.2546 0.4794 47941TIP3 H214723 0.695 2.572 4.583 -1.0775 0.3247 0.7215 47942TIP3 OH214724 4.084 8.137 13.225 -0.0886 -0.1577 0.1219 47942TIP3 H114725 4.075 8.208 13.288 2.0847 -0.3385 0.6952 47942TIP3 H214726 4.060 8.058 13.273 -2.5166 0.1117 -0.5184 47943TIP3 OH214727 5.695 9.063 0.417 0.1295 0.1166 -0.4547 47943TIP3 H114728 5.647 9.002 0.474 -0.7599 0.2528 -1.0422 47943TIP3 H214729 5.769 9.012 0.385 -0.1098 -0.3789 -0.2296 47944TIP3 OH214730 4.703 9.899 15.396 0.7612 -0.4290 0.5437 47944TIP3 H114731 4.612 9.927 15.407 1.3149 1.5495 0.3392 47944TIP3 H214732 4.698 9.825 15.336 -0.8756 -1.6961 2.1054 47945TIP3 OH214733 9.249 7.036 13.811 0.4052 0.5304 -0.0645 47945TIP3 H114734 9.319 7.100 13.828 -1.0803 2.4602 -0.7791 47945TIP3 H214735 9.178 7.088 13.775 -0.9851 -1.5514 -0.5041 47946TIP3 OH214736 1.032 9.918 2.051 -0.6023 0.3129 -0.0365 47946TIP3 H114737 1.028 9.843 2.110 0.3673 -0.5609 -1.0400 47946TIP3 H214738 1.124 9.942 2.048 -0.5913 0.1788 -1.3766 47947TIP3 OH214739 11.218 8.451 10.803 -0.1851 -0.4187 0.5034 47947TIP3 H114740 11.231 8.422 10.894 -2.0869 -0.3040 0.8591 47947TIP3 H214741 11.155 8.388 10.767 -1.0327 0.7146 -0.0641 47948TIP3 OH214742 7.576 4.865 11.646 -0.2055 0.2540 0.0352 47948TIP3 H114743 7.654 4.872 11.591 -2.1046 0.6157 -2.7762 47948TIP3 H214744 7.550 4.773 11.639 0.0226 0.0845 1.1367 47949TIP3 OH214745 8.713 11.085 9.824 -0.6332 0.6298 0.1441 47949TIP3 H114746 8.678 11.016 9.880 1.5389 -1.7540 -1.1972 47949TIP3 H214747 8.708 11.050 9.735 3.5416 0.5924 -0.3079 47950TIP3 OH214748 10.391 3.177 14.546 0.0236 0.4971 -0.3413 47950TIP3 H114749 10.419 3.254 14.594 -1.5862 0.6395 0.4348 47950TIP3 H214750 10.377 3.110 14.613 -2.2225 0.6924 -0.5418 47951TIP3 OH214751 1.002 5.942 5.148 0.2622 -0.4177 -0.3416 47951TIP3 H114752 1.056 5.912 5.075 0.0415 -0.8253 -0.3389 47951TIP3 H214753 0.919 5.896 5.138 -0.0983 0.2164 -0.3549 47952TIP3 OH214754 5.127 9.988 15.196 -0.2025 -0.0953 0.2572 47952TIP3 H114755 5.164 9.978 15.283 -0.4359 -1.3887 0.2303 47952TIP3 H214756 5.037 10.016 15.212 0.3286 1.6611 0.3564 47953TIP3 OH214757 3.127 8.591 1.691 0.8722 0.0864 0.2422 47953TIP3 H114758 3.037 8.590 1.724 1.2556 -1.3782 1.3094 47953TIP3 H214759 3.134 8.674 1.644 -0.9155 0.3987 0.4632 47954TIP3 OH214760 11.264 5.801 10.141 0.4698 0.7321 -0.8660 47954TIP3 H114761 11.340 5.768 10.094 -0.6669 -2.5147 -0.6678 47954TIP3 H214762 11.219 5.857 10.077 0.5905 -1.0890 -2.6465 47955TIP3 OH214763 2.068 10.902 2.192 0.0754 0.0946 0.7367 47955TIP3 H114764 2.148 10.850 2.181 1.2390 1.5959 1.8036 47955TIP3 H214765 2.095 10.980 2.240 -1.7385 1.4420 -0.2814 47956TIP3 OH214766 6.245 0.359 2.850 -0.1390 -0.1437 0.0683 47956TIP3 H114767 6.278 0.416 2.780 1.0999 2.8206 2.7882 47956TIP3 H214768 6.165 0.402 2.879 0.7479 0.2710 2.0978 47957TIP3 OH214769 1.319 3.852 3.817 0.5448 0.0464 -0.4714 47957TIP3 H114770 1.247 3.878 3.759 -0.1100 1.4223 0.8927 47957TIP3 H214771 1.368 3.787 3.766 -0.2155 0.8951 -2.4106 47958TIP3 OH214772 5.758 2.395 12.449 0.0356 0.8966 0.5115 47958TIP3 H114773 5.825 2.349 12.499 -0.5693 -0.4531 0.1019 47958TIP3 H214774 5.679 2.389 12.503 -0.2034 0.8932 0.1630 47959TIP3 OH214775 11.725 4.872 14.262 -0.2189 -0.0342 -0.0002 47959TIP3 H114776 11.789 4.851 14.194 1.0493 -0.4751 1.2859 47959TIP3 H214777 11.734 4.967 14.274 -0.8848 0.1435 -0.8635 47960TIP3 OH214778 5.096 2.152 13.302 0.0532 -0.1102 0.3889 47960TIP3 H114779 5.042 2.217 13.258 1.7118 0.3441 -1.1024 47960TIP3 H214780 5.089 2.174 13.395 -0.5493 1.3176 0.0221 47961TIP3 OH214781 7.663 7.693 9.190 -0.3062 -0.2129 -0.2021 47961TIP3 H114782 7.576 7.676 9.226 -0.0998 1.2630 1.1069 47961TIP3 H214783 7.661 7.787 9.168 1.3241 0.1414 0.9909 47962TIP3 OH214784 1.427 9.305 13.197 -0.0909 0.3341 0.0983 47962TIP3 H114785 1.366 9.238 13.225 0.5548 -0.4762 -0.3830 47962TIP3 H214786 1.513 9.271 13.220 0.2759 0.7929 -0.5490 47963TIP3 OH214787 7.693 8.513 11.927 0.7664 0.0616 0.8247 47963TIP3 H114788 7.598 8.509 11.932 0.8553 -2.5546 2.8049 47963TIP3 H214789 7.717 8.586 11.984 -0.0290 1.0988 -0.1284 47964TIP3 OH214790 1.152 2.361 2.761 -0.3592 0.6297 0.5847 47964TIP3 H114791 1.121 2.366 2.670 -0.7403 1.3061 0.7450 47964TIP3 H214792 1.086 2.409 2.811 -0.9162 -0.9569 1.4194 47965TIP3 OH214793 8.323 10.650 1.702 -0.0678 -0.0180 0.2460 47965TIP3 H114794 8.300 10.591 1.774 -0.1454 0.9555 1.0336 47965TIP3 H214795 8.365 10.593 1.637 -1.2928 -1.1706 0.4173 47966TIP3 OH214796 0.792 8.952 13.220 -0.0003 0.2944 -0.3943 47966TIP3 H114797 0.878 8.995 13.225 -0.7405 2.4542 -3.3694 47966TIP3 H214798 0.732 9.013 13.263 -0.3122 -0.4335 0.2254 47967TIP3 OH214799 8.925 10.625 3.899 0.0406 0.0145 -0.0380 47967TIP3 H114800 8.885 10.609 3.984 -0.1481 0.4738 -0.0388 47967TIP3 H214801 8.932 10.720 3.893 2.2321 -0.0662 0.4847 47968TIP3 OH214802 5.036 5.583 4.460 0.1824 -0.0656 -0.1649 47968TIP3 H114803 5.073 5.496 4.471 1.2840 0.0588 -2.3238 47968TIP3 H214804 4.941 5.571 4.466 0.2862 -1.5400 -1.0903 47969TIP3 OH214805 7.239 11.558 9.636 -0.0168 0.1774 -0.4007 47969TIP3 H114806 7.313 11.616 9.616 0.3848 0.1211 0.8361 47969TIP3 H214807 7.177 11.573 9.565 1.7732 -0.8144 -2.2861 47970TIP3 OH214808 3.249 6.298 0.463 -0.9503 0.2708 0.1930 47970TIP3 H114809 3.170 6.245 0.455 -1.1821 0.6887 -0.3912 47970TIP3 H214810 3.268 6.300 0.556 -1.3281 -0.2718 0.2843 47971TIP3 OH214811 0.231 9.479 2.935 0.2189 -0.0284 -0.2156 47971TIP3 H114812 0.242 9.485 2.840 -1.5014 -0.4429 -0.4729 47971TIP3 H214813 0.257 9.389 2.956 1.3316 0.2950 -0.1686 47972TIP3 OH214814 10.782 5.340 14.868 0.5479 0.1771 0.3436 47972TIP3 H114815 10.783 5.436 14.865 -1.1282 0.2125 0.0526 47972TIP3 H214816 10.828 5.313 14.789 0.5043 0.7582 0.1119 47973TIP3 OH214817 9.237 1.288 13.559 -0.0674 0.2557 -0.2973 47973TIP3 H114818 9.294 1.342 13.505 -0.4719 1.7817 0.7399 47973TIP3 H214819 9.148 1.310 13.531 -0.2255 -0.4923 -0.4155 47974TIP3 OH214820 9.513 9.353 11.432 -0.7671 -0.0907 0.1433 47974TIP3 H114821 9.543 9.278 11.483 -1.4135 -1.4769 -1.4070 47974TIP3 H214822 9.582 9.418 11.442 0.3726 -1.3209 0.6506 47975TIP3 OH214823 11.390 5.422 4.881 -0.4538 0.1909 -0.2472 47975TIP3 H114824 11.396 5.507 4.839 -0.2542 0.0060 -0.6017 47975TIP3 H214825 11.307 5.385 4.850 -0.1174 -0.1142 -0.8167 47976TIP3 OH214826 6.493 5.669 1.350 -0.7565 -0.4813 -0.1876 47976TIP3 H114827 6.451 5.696 1.432 1.2819 0.8307 0.5068 47976TIP3 H214828 6.442 5.594 1.321 -2.4185 -0.1040 1.5245 47977TIP3 OH214829 2.371 1.827 1.686 0.0500 0.1290 -0.7975 47977TIP3 H114830 2.294 1.883 1.696 0.9727 1.5166 -1.2806 47977TIP3 H214831 2.340 1.740 1.714 -1.9227 0.4435 -1.7781 47978TIP3 OH214832 0.450 4.297 2.457 0.0606 0.6641 0.1836 47978TIP3 H114833 0.470 4.328 2.545 0.3281 0.8038 0.0773 47978TIP3 H214834 0.383 4.357 2.424 -1.2939 -0.4012 0.9114 47979TIP3 OH214835 10.123 5.037 1.463 -0.6856 -0.6032 0.4083 47979TIP3 H114836 10.178 5.113 1.482 1.0374 -1.9603 1.0840 47979TIP3 H214837 10.085 5.013 1.548 -2.0205 0.0516 0.0270 47980TIP3 OH214838 1.780 2.490 12.362 -0.7226 0.3393 -0.4302 47980TIP3 H114839 1.818 2.477 12.275 -1.7420 0.5532 -0.9284 47980TIP3 H214840 1.806 2.413 12.412 1.0572 0.8738 -0.4753 47981TIP3 OH214841 3.077 11.675 5.609 0.4177 0.6371 -0.2778 47981TIP3 H114842 3.163 11.713 5.627 -0.3207 2.5960 -0.6428 47981TIP3 H214843 3.095 11.599 5.553 1.9464 0.5585 0.2788 47982TIP3 OH214844 9.294 4.849 15.043 0.4383 0.2461 -0.5038 47982TIP3 H114845 9.277 4.942 15.057 -1.9448 -0.3275 0.8190 47982TIP3 H214846 9.352 4.825 15.116 -1.0899 0.1731 0.7381 47983TIP3 OH214847 1.063 2.117 10.480 -0.5102 0.1854 0.0188 47983TIP3 H114848 1.157 2.114 10.495 -0.4054 0.8322 -0.4698 47983TIP3 H214849 1.024 2.127 10.567 -0.1552 -0.5328 0.2637 47984TIP3 OH214850 7.034 11.705 9.470 0.1357 -0.0652 -0.0734 47984TIP3 H114851 7.006 11.620 9.438 -0.5718 0.2947 -0.4254 47984TIP3 H214852 7.118 11.721 9.425 -0.0179 -0.3152 -0.4533 47985TIP3 OH214853 11.371 2.704 1.888 -0.3438 0.2014 -0.1036 47985TIP3 H114854 11.434 2.633 1.904 -1.5585 -2.0644 -3.8804 47985TIP3 H214855 11.286 2.663 1.905 -1.0259 1.0802 -1.3226 47986TIP3 OH214856 7.433 9.973 15.191 -0.1355 -0.5298 -0.8649 47986TIP3 H114857 7.499 10.041 15.209 -1.2876 0.0897 1.4665 47986TIP3 H214858 7.356 10.022 15.164 -0.7872 -0.9327 0.2172 47987TIP3 OH214859 1.640 0.954 10.973 -0.3700 -0.0505 -0.2220 47987TIP3 H114860 1.607 0.964 10.884 0.3412 -1.8900 -0.7440 47987TIP3 H214861 1.585 0.885 11.011 0.4219 -0.4926 0.1589 47988TIP3 OH214862 12.020 7.034 1.695 -0.2651 0.1545 0.1629 47988TIP3 H114863 12.064 6.969 1.641 1.5157 -0.8377 2.6281 47988TIP3 H214864 11.932 6.998 1.709 0.7854 -1.9793 1.7321 47989TIP3 OH214865 10.385 0.105 14.615 -0.2752 0.0748 0.0762 47989TIP3 H114866 10.434 0.154 14.681 1.9265 -1.3978 -0.3647 47989TIP3 H214867 10.354 0.027 14.660 -0.4460 -0.0010 -0.1671 47990TIP3 OH214868 3.278 10.509 12.082 0.7447 0.5450 -0.5145 47990TIP3 H114869 3.279 10.507 12.178 -1.0438 -1.9703 -0.4412 47990TIP3 H214870 3.370 10.504 12.057 1.1862 -0.7153 1.1253 47991TIP3 OH214871 4.930 8.067 0.313 -0.2553 0.4920 0.1973 47991TIP3 H114872 5.002 8.023 0.268 0.0803 -0.1237 1.3101 47991TIP3 H214873 4.906 8.139 0.254 1.2747 0.7320 -0.1928 47992TIP3 OH214874 0.177 10.824 3.550 -0.7979 0.1331 -0.0725 47992TIP3 H114875 0.258 10.772 3.550 -0.2707 0.9330 -0.0260 47992TIP3 H214876 0.145 10.818 3.460 -0.8347 -0.4043 -0.0281 47993TIP3 OH214877 2.524 12.036 1.852 -0.0450 0.1306 -0.1306 47993TIP3 H114878 2.437 12.045 1.890 0.1700 1.7954 0.0237 47993TIP3 H214879 2.573 11.985 1.916 -0.9501 -1.0588 -0.3420 47994TIP3 OH214880 8.130 8.912 12.767 -0.0904 -0.0258 -0.5309 47994TIP3 H114881 8.171 8.975 12.825 -0.4742 -0.5236 0.2992 47994TIP3 H214882 8.137 8.828 12.813 -0.8718 -0.3432 -0.9566 47995TIP3 OH214883 8.549 3.828 0.819 -0.2328 -0.2829 0.1992 47995TIP3 H114884 8.532 3.782 0.901 0.7380 -1.4439 -0.2290 47995TIP3 H214885 8.605 3.902 0.845 0.5757 -0.9904 0.5191 47996TIP3 OH214886 11.513 9.182 12.232 0.1675 -0.1663 0.3172 47996TIP3 H114887 11.454 9.256 12.219 -0.7937 -1.1096 -0.9265 47996TIP3 H214888 11.467 9.125 12.294 -0.2041 -0.8659 -0.5912 47997TIP3 OH214889 8.204 8.908 4.667 -0.6118 -0.0186 0.2714 47997TIP3 H114890 8.206 8.966 4.743 1.2438 -0.8418 0.9195 47997TIP3 H214891 8.144 8.950 4.606 -0.7962 1.5787 1.4892 47998TIP3 OH214892 11.312 9.597 2.538 -0.0132 -0.4432 0.5764 47998TIP3 H114893 11.284 9.572 2.449 -0.5291 2.6231 -0.2472 47998TIP3 H214894 11.403 9.624 2.527 -0.1685 0.2246 0.9138 47999TIP3 OH214895 0.852 0.817 4.522 0.1934 0.4710 0.5555 47999TIP3 H114896 0.826 0.909 4.532 0.0026 0.3823 0.8755 47999TIP3 H214897 0.826 0.795 4.433 1.6974 1.1957 -0.1167 48000TIP3 OH214898 4.021 5.638 4.395 0.4924 0.3707 -0.5328 48000TIP3 H114899 3.945 5.648 4.452 2.4328 1.0422 2.1583 48000TIP3 H214900 4.061 5.726 4.393 2.4719 -0.4581 0.1668 48001TIP3 OH214901 2.803 5.856 14.876 0.0531 0.0636 0.3944 48001TIP3 H114902 2.892 5.880 14.901 0.1286 -0.9667 1.1733 48001TIP3 H214903 2.786 5.774 14.923 -1.8025 0.9352 1.3423 48002TIP3 OH214904 2.814 6.848 13.308 0.3633 0.3064 0.8115 48002TIP3 H114905 2.805 6.755 13.288 -0.6194 0.9316 -2.1301 48002TIP3 H214906 2.890 6.853 13.366 0.0621 -2.3606 1.5297 48003TIP3 OH214907 3.585 3.596 13.159 -0.1148 0.2845 -0.3432 48003TIP3 H114908 3.622 3.510 13.137 0.6753 0.0668 1.6669 48003TIP3 H214909 3.493 3.590 13.133 -0.4733 -1.7710 1.1707 48004TIP3 OH214910 6.103 3.052 13.369 0.1477 -0.2312 -0.0922 48004TIP3 H114911 6.177 3.083 13.318 -0.1505 -1.2533 -1.2206 48004TIP3 H214912 6.142 3.002 13.440 0.6131 2.2749 1.5233 48005TIP3 OH214913 5.305 4.354 12.950 -0.2058 0.5080 0.0774 48005TIP3 H114914 5.281 4.267 12.981 -0.7323 1.0075 1.1788 48005TIP3 H214915 5.398 4.362 12.968 -0.4267 0.6437 1.2562 48006TIP3 OH214916 5.590 4.963 10.587 -0.1569 0.2034 -0.0351 48006TIP3 H114917 5.587 5.006 10.501 1.0249 1.2312 0.4096 48006TIP3 H214918 5.586 5.034 10.650 -0.1241 -0.4876 0.7644 48007TIP3 OH214919 7.834 11.692 3.068 0.2562 0.1540 -0.8210 48007TIP3 H114920 7.870 11.753 3.132 -2.4783 2.7694 -1.5807 48007TIP3 H214921 7.773 11.637 3.118 2.0715 -1.4992 -0.3045 48008TIP3 OH214922 5.781 10.569 4.998 -0.2370 0.0528 0.2126 48008TIP3 H114923 5.834 10.645 5.022 0.0100 0.0948 -0.4535 48008TIP3 H214924 5.816 10.541 4.913 0.4564 -1.5142 0.9613 48009TIP3 OH214925 2.063 2.446 15.095 0.1437 0.1610 0.2423 48009TIP3 H114926 2.029 2.447 15.184 2.2966 0.3613 1.1211 48009TIP3 H214927 1.986 2.451 15.039 -1.1850 1.5253 2.1081 48010TIP3 OH214928 6.208 7.147 10.517 0.2910 0.4407 -0.3348 48010TIP3 H114929 6.278 7.081 10.524 0.9881 1.0166 -1.6002 48010TIP3 H214930 6.166 7.129 10.434 0.6791 1.7574 -0.8422 48011TIP3 OH214931 1.568 0.465 0.182 -0.6971 -0.1350 -0.1109 48011TIP3 H114932 1.476 0.449 0.162 -1.1827 2.0890 0.0689 48011TIP3 H214933 1.603 0.506 0.103 0.3141 -1.4486 -0.3762 48012TIP3 OH214934 10.156 11.589 5.214 0.3055 -0.0830 -0.2757 48012TIP3 H114935 10.191 11.512 5.259 1.9792 0.5953 -0.3568 48012TIP3 H214936 10.201 11.664 5.255 -0.8101 0.8054 -0.6359 48013TIP3 OH214937 5.514 7.069 0.559 -0.7699 0.4551 -0.0962 48013TIP3 H114938 5.465 7.141 0.519 0.6277 1.3886 -0.2042 48013TIP3 H214939 5.531 7.098 0.649 -1.2657 -0.2965 0.2513 48014TIP3 OH214940 4.931 3.100 1.514 0.4625 -0.4659 -0.3634 48014TIP3 H114941 4.968 3.063 1.595 2.2034 1.8567 -0.0113 48014TIP3 H214942 4.986 3.064 1.444 0.1731 -0.9529 -0.3477 48015TIP3 OH214943 11.584 12.099 4.818 -0.0924 -0.0594 -0.1562 48015TIP3 H114944 11.652 12.047 4.862 -0.5931 -0.4093 0.2164 48015TIP3 H214945 11.579 12.062 4.730 1.8862 1.5280 -1.0244 48016TIP3 OH214946 4.427 0.633 4.297 -0.4335 0.0449 0.1940 48016TIP3 H114947 4.406 0.613 4.388 -1.7622 -0.7110 -0.2512 48016TIP3 H214948 4.457 0.724 4.299 -1.0080 0.2274 1.3154 48017TIP3 OH214949 1.685 5.663 2.624 -0.3109 0.1795 -0.0092 48017TIP3 H114950 1.591 5.674 2.610 -0.0808 0.4790 -1.5019 48017TIP3 H214951 1.710 5.739 2.676 -0.6717 0.8452 -0.7748 48018TIP3 OH214952 2.637 2.572 2.622 0.7279 -0.3197 0.0438 48018TIP3 H114953 2.625 2.611 2.535 -1.4858 1.5359 1.0664 48018TIP3 H214954 2.600 2.484 2.615 0.5803 -0.1922 -0.8835 48019TIP3 OH214955 0.523 5.499 13.736 0.2265 0.3843 0.1522 48019TIP3 H114956 0.468 5.491 13.658 0.4651 0.8766 -0.0631 48019TIP3 H214957 0.511 5.589 13.765 -1.3664 -0.2749 1.7961 48020TIP3 OH214958 10.982 11.985 11.817 0.1875 0.8638 -0.6289 48020TIP3 H114959 10.962 12.013 11.907 1.2157 -2.4906 0.8406 48020TIP3 H214960 10.898 11.957 11.782 0.1476 -0.6070 0.5025 48021TIP3 OH214961 11.087 11.766 14.011 0.0468 -0.1894 -0.4900 48021TIP3 H114962 11.136 11.755 14.092 -2.0551 -0.3392 0.8318 48021TIP3 H214963 11.007 11.811 14.038 -0.4986 0.1913 -2.5813 48022TIP3 OH214964 11.642 6.019 4.072 -0.0407 -0.1670 -0.4435 48022TIP3 H114965 11.662 6.026 4.165 0.0714 0.1869 -0.4910 48022TIP3 H214966 11.637 5.925 4.055 -0.0032 -0.2328 -0.0942 48023TIP3 OH214967 5.994 6.114 13.742 -0.3024 0.1220 0.2773 48023TIP3 H114968 6.074 6.068 13.717 -0.0730 0.7077 -0.0930 48023TIP3 H214969 5.925 6.049 13.731 -0.1936 0.2686 -1.7357 48024TIP3 OH214970 5.576 0.450 3.907 -0.1270 0.2631 -0.7600 48024TIP3 H114971 5.495 0.492 3.878 -0.3070 0.7488 0.3695 48024TIP3 H214972 5.554 0.356 3.908 -0.0423 0.2039 -2.3077 48025TIP3 OH214973 1.974 9.599 0.661 0.3668 0.0674 0.0299 48025TIP3 H114974 1.980 9.694 0.659 0.7227 0.0432 -0.6272 48025TIP3 H214975 1.881 9.581 0.675 0.1224 0.5267 -0.8614 48026TIP3 OH214976 3.446 1.837 10.585 -0.3131 0.6095 -0.0655 48026TIP3 H114977 3.501 1.779 10.637 -0.4922 0.2411 -0.2798 48026TIP3 H214978 3.507 1.897 10.543 -0.1408 0.6829 0.2877 48027TIP3 OH214979 6.668 2.612 4.704 -0.1088 -0.3947 0.2195 48027TIP3 H114980 6.743 2.558 4.728 -0.6664 -1.3546 -0.1356 48027TIP3 H214981 6.601 2.549 4.675 -0.7901 0.4818 -0.1708 48028TIP3 OH214982 3.277 10.931 11.754 -0.2934 0.1008 0.1247 48028TIP3 H114983 3.367 10.947 11.784 -0.3788 -0.4809 0.7149 48028TIP3 H214984 3.287 10.899 11.664 -0.1669 4.2883 -1.5458 48029TIP3 OH214985 7.944 11.220 8.996 -0.6725 0.0532 -0.7952 48029TIP3 H114986 7.933 11.205 9.090 1.6263 2.2715 -0.0367 48029TIP3 H214987 7.933 11.134 8.956 1.4654 -1.6443 1.8861 48030TIP3 OH214988 9.121 12.034 12.828 -0.5447 -0.9770 -0.6475 48030TIP3 H114989 9.141 11.987 12.909 -0.1711 -0.7347 -0.5957 48030TIP3 H214990 9.070 11.972 12.776 -0.8056 -1.1269 -0.2162 48031TIP3 OH214991 9.364 2.707 11.104 -0.4162 -0.2161 0.2841 48031TIP3 H114992 9.311 2.763 11.047 -0.9127 -1.5601 -0.6482 48031TIP3 H214993 9.437 2.762 11.132 -0.0072 0.4448 -1.8804 48032TIP3 OH214994 0.917 10.226 12.848 -0.1540 -0.1001 0.6907 48032TIP3 H114995 0.843 10.251 12.791 0.6674 -0.4831 -0.5917 48032TIP3 H214996 0.975 10.302 12.847 1.1135 -1.0078 -1.1488 48033TIP3 OH214997 9.819 11.834 10.733 0.0025 -0.1467 0.5143 48033TIP3 H114998 9.816 11.834 10.829 0.0267 1.0849 0.5319 48033TIP3 H214999 9.787 11.921 10.708 -1.9328 -1.1509 -0.6815 48034TIP3 OH215000 5.670 11.674 5.459 0.0802 0.5299 -0.3318 48034TIP3 H115001 5.638 11.684 5.549 0.8434 0.4019 -0.0348 48034TIP3 H215002 5.759 11.641 5.470 0.1846 0.5410 -1.1419 48035TIP3 OH215003 9.952 3.031 13.906 0.0711 -0.2999 0.7887 48035TIP3 H115004 9.940 2.960 13.969 -0.6503 -0.2884 0.6699 48035TIP3 H215005 9.977 3.106 13.959 -2.7341 0.3277 1.3877 48036TIP3 OH215006 7.094 3.642 0.237 0.2045 0.0209 -0.0518 48036TIP3 H115007 7.015 3.649 0.291 0.2904 -0.4178 0.1396 48036TIP3 H215008 7.115 3.549 0.239 0.6497 0.1183 -0.2135 48037TIP3 OH215009 6.382 11.967 4.869 0.1303 -0.5403 -0.7443 48037TIP3 H115010 6.445 12.004 4.931 0.3653 -2.0458 -0.0522 48037TIP3 H215011 6.398 12.014 4.787 -0.1445 1.4567 0.2858 48038TIP3 OH215012 8.769 5.915 3.103 -0.7064 0.6790 -0.0476 48038TIP3 H115013 8.686 5.960 3.086 -1.0979 0.9921 2.3412 48038TIP3 H215014 8.755 5.869 3.186 0.3948 -2.1778 -1.2913 48039TIP3 OH215015 7.662 5.102 13.705 0.2573 0.1187 -0.3071 48039TIP3 H115016 7.624 5.178 13.748 0.2628 -0.0223 -0.0499 48039TIP3 H215017 7.672 5.037 13.775 1.0981 0.2016 -0.3374 48040TIP3 OH215018 2.746 1.890 4.018 0.1577 0.5570 0.6391 48040TIP3 H115019 2.650 1.886 4.018 0.1678 -2.7305 -0.6821 48040TIP3 H215020 2.766 1.982 3.998 -2.7041 1.2063 0.2930 48041TIP3 OH215021 3.237 10.692 5.763 -0.2469 -0.0455 -0.0431 48041TIP3 H115022 3.168 10.719 5.703 -0.4423 1.7051 0.8819 48041TIP3 H215023 3.196 10.697 5.850 0.3075 -1.5410 0.3328 48042TIP3 OH215024 4.582 1.585 14.966 0.1825 -0.1842 -0.0728 48042TIP3 H115025 4.557 1.545 15.049 0.7878 -2.3008 -0.8309 48042TIP3 H215026 4.672 1.554 14.950 -0.5256 -1.3500 -2.3204 48043TIP3 OH215027 11.677 1.342 11.242 -0.3772 0.5709 -0.1955 48043TIP3 H115028 11.705 1.338 11.333 -1.6304 0.5412 0.2115 48043TIP3 H215029 11.645 1.431 11.230 0.3799 0.7753 -0.8128 48044TIP3 OH215030 1.222 4.265 0.543 -0.3873 0.5283 0.0034 48044TIP3 H115031 1.136 4.301 0.520 -0.5093 0.3703 0.2129 48044TIP3 H215032 1.229 4.278 0.638 -1.3093 -1.8649 0.4640 48045TIP3 OH215033 6.188 5.660 11.781 0.4147 -0.4307 0.8961 48045TIP3 H115034 6.170 5.720 11.853 2.0947 -1.3399 2.1379 48045TIP3 H215035 6.282 5.666 11.767 0.2397 -0.8955 -0.6944 48046TIP3 OH215036 0.770 10.629 1.033 -0.0370 -0.3927 -0.1523 48046TIP3 H115037 0.807 10.554 1.079 -0.5195 -0.7880 -0.4020 48046TIP3 H215038 0.828 10.643 0.959 1.6223 1.1773 1.3342 48047TIP3 OH215039 9.812 6.872 3.459 -0.5870 -0.2996 0.0307 48047TIP3 H115040 9.759 6.922 3.521 -1.2762 -0.8807 -0.0793 48047TIP3 H215041 9.772 6.785 3.458 -0.0879 -0.5278 -0.6205 48048TIP3 OH215042 1.921 5.865 14.325 0.2240 -0.1474 -0.1536 48048TIP3 H115043 1.932 5.873 14.230 0.0491 0.3198 -0.1384 48048TIP3 H215044 1.979 5.932 14.362 -0.7372 0.6284 0.0089 48049TIP3 OH215045 8.073 11.934 11.598 0.2553 -0.0241 0.2921 48049TIP3 H115046 8.062 11.959 11.506 0.0472 -1.0176 0.0357 48049TIP3 H215047 8.086 12.017 11.644 0.0521 0.5097 -0.5888 48050TIP3 OH215048 6.709 9.689 1.479 0.2259 0.1930 0.0893 48050TIP3 H115049 6.750 9.630 1.416 -0.5212 0.0839 -0.2999 48050TIP3 H215050 6.666 9.631 1.542 -1.3543 0.3086 -0.8515 48051TIP3 OH215051 7.571 4.097 13.225 0.2523 -0.0874 -0.3146 48051TIP3 H115052 7.530 4.057 13.302 0.0231 0.4960 -0.1216 48051TIP3 H215053 7.561 4.191 13.240 1.0756 0.0488 -0.5934 48052TIP3 OH215054 11.193 7.429 2.311 -0.4331 0.3696 0.3733 48052TIP3 H115055 11.281 7.465 2.303 0.1624 -1.2905 -0.9778 48052TIP3 H215056 11.143 7.498 2.355 1.5241 1.3386 1.1841 48053TIP3 OH215057 0.199 10.969 5.225 0.6714 0.7233 -0.2854 48053TIP3 H115058 0.177 10.966 5.318 1.5887 0.3888 -0.0628 48053TIP3 H215059 0.248 10.889 5.209 -0.9149 -0.0545 -1.4719 48054TIP3 OH215060 6.340 11.070 1.365 0.1752 -0.1905 0.6520 48054TIP3 H115061 6.269 11.022 1.322 -1.1541 1.1381 1.2918 48054TIP3 H215062 6.406 11.003 1.382 -1.4000 -1.7301 1.0667 48055TIP3 OH215063 3.881 9.041 1.436 0.1375 0.2160 0.1620 48055TIP3 H115064 3.961 9.062 1.388 -0.2198 0.4780 -0.3256 48055TIP3 H215065 3.904 8.964 1.488 -0.2331 -1.7381 -2.4214 48056TIP3 OH215066 8.669 1.141 10.003 0.5604 -0.4576 0.3207 48056TIP3 H115067 8.684 1.094 10.085 -0.0808 -0.9276 0.1746 48056TIP3 H215068 8.746 1.196 9.993 1.6054 -1.8803 0.2282 48057TIP3 OH215069 11.606 3.691 5.093 0.5030 -0.0162 -0.0784 48057TIP3 H115070 11.616 3.733 5.178 0.5299 0.9686 -0.5526 48057TIP3 H215071 11.523 3.644 5.099 2.1303 -2.9227 1.6859 48058TIP3 OH215072 7.839 8.902 15.135 0.0173 -0.0105 0.0508 48058TIP3 H115073 7.831 8.892 15.040 0.7274 0.2276 -0.0381 48058TIP3 H215074 7.766 8.851 15.170 0.5746 -1.2913 -0.5763 48059TIP3 OH215075 2.505 9.930 6.596 -0.6531 0.1010 -0.4786 48059TIP3 H115076 2.462 9.868 6.656 -2.6316 0.5249 -1.3665 48059TIP3 H215077 2.433 9.980 6.558 0.6249 0.6109 -2.3709 48060TIP3 OH215078 3.031 9.939 4.347 -0.7813 -0.9765 -0.2716 48060TIP3 H115079 3.027 9.865 4.286 -1.6150 -0.8859 -0.3358 48060TIP3 H215080 3.038 9.899 4.434 1.6492 -1.1105 -0.4566 48061TIP3 OH215081 7.727 11.695 13.769 0.1708 -0.1494 -0.7138 48061TIP3 H115082 7.682 11.752 13.707 0.0861 -1.7868 -2.2600 48061TIP3 H215083 7.675 11.614 13.769 1.9057 -1.3155 -0.9363 48062TIP3 OH215084 8.243 0.352 11.044 -0.5585 -0.5897 -0.4921 48062TIP3 H115085 8.156 0.381 11.072 -1.2575 -1.8042 -1.2833 48062TIP3 H215086 8.276 0.300 11.118 -0.2920 0.2429 -0.0107 48063TIP3 OH215087 8.371 1.513 11.199 0.3005 -0.3013 0.2531 48063TIP3 H115088 8.297 1.481 11.251 -0.5650 -0.0315 -0.7801 48063TIP3 H215089 8.334 1.582 11.145 1.1044 -0.7705 -0.9370 48064TIP3 OH215090 2.417 2.329 14.682 0.1169 -0.4339 -0.0888 48064TIP3 H115091 2.395 2.414 14.643 -1.7592 -0.7455 0.2060 48064TIP3 H215092 2.343 2.309 14.739 -0.9901 -3.6733 -2.4250 48065TIP3 OH215093 4.028 8.437 3.460 -0.0025 -0.2310 0.0977 48065TIP3 H115094 3.982 8.368 3.507 -1.0729 0.9225 0.8338 48065TIP3 H215095 4.058 8.396 3.379 1.8440 -2.2642 1.6987 48066TIP3 OH215096 1.053 2.552 6.030 0.4114 -0.1695 -0.2489 48066TIP3 H115097 0.980 2.601 6.068 -0.0727 -0.9118 -0.2013 48066TIP3 H215098 1.036 2.552 5.936 2.2996 2.8038 -0.7144 48067TIP3 OH215099 4.990 1.543 8.728 0.0390 0.5740 0.3796 48067TIP3 H115100 4.924 1.612 8.734 -0.4906 -0.0086 1.8675 48067TIP3 H215101 4.978 1.505 8.642 -1.7640 0.3252 0.7035 48068TIP3 OH215102 2.897 6.355 14.245 0.2744 -0.2765 -0.6894 48068TIP3 H115103 2.856 6.434 14.281 0.0856 -0.0413 -1.4126 48068TIP3 H215104 2.990 6.377 14.238 0.1623 0.0201 -1.2565 48069TIP3 OH215105 3.626 4.844 13.959 -0.5900 0.2813 -0.1586 48069TIP3 H115106 3.597 4.755 13.938 -0.6103 0.2899 -0.1683 48069TIP3 H215107 3.638 4.885 13.873 -0.2776 0.1897 -0.1635 48070TIP3 OH215108 2.849 11.870 12.828 0.3833 -0.0734 -0.1516 48070TIP3 H115109 2.835 11.904 12.917 -0.9278 -0.0816 -0.3377 48070TIP3 H215110 2.909 11.796 12.839 -0.3798 -0.5639 0.8256 48071TIP3 OH215111 5.586 8.476 14.855 -0.4498 -0.1899 -0.1018 48071TIP3 H115112 5.530 8.416 14.806 0.8066 -0.0211 -1.8223 48071TIP3 H215113 5.548 8.562 14.839 -1.6885 -0.3752 1.5872 48072TIP3 OH215114 3.005 8.252 5.082 -0.1645 -0.1718 0.0855 48072TIP3 H115115 3.075 8.212 5.031 0.8401 -1.4169 2.2636 48072TIP3 H215116 2.961 8.177 5.124 -0.3643 0.8019 1.7031 48073TIP3 OH215117 2.785 5.795 13.384 -0.0490 0.1407 -0.4963 48073TIP3 H115118 2.714 5.858 13.401 0.6010 0.5245 1.0237 48073TIP3 H215119 2.844 5.807 13.458 1.9201 0.2532 -2.0253 48074TIP3 OH215120 4.692 9.049 1.865 0.5122 0.0938 0.2081 48074TIP3 H115121 4.760 9.013 1.922 -0.5798 -4.4161 -0.9952 48074TIP3 H215122 4.610 9.024 1.905 -0.2860 -2.1074 -2.4760 48075TIP3 OH215123 1.644 8.026 13.835 0.5616 0.0569 0.7371 48075TIP3 H115124 1.572 7.964 13.851 0.5327 0.5281 2.6939 48075TIP3 H215125 1.604 8.095 13.780 0.2398 -0.9479 -0.3327 48076TIP3 OH215126 5.575 8.498 0.099 0.3121 -0.1123 0.2006 48076TIP3 H115127 5.594 8.591 0.101 0.8830 -0.2406 0.7679 48076TIP3 H215128 5.646 8.457 0.147 -0.7015 -0.7087 1.2404 48077TIP3 OH215129 4.207 10.379 14.705 0.3375 0.0939 -0.1079 48077TIP3 H115130 4.179 10.382 14.614 0.1468 1.2597 -0.0266 48077TIP3 H215131 4.297 10.414 14.704 0.9400 -1.3771 -0.0464 48078TIP3 OH215132 6.526 0.904 2.382 0.8851 -0.4367 -0.3202 48078TIP3 H115133 6.609 0.873 2.346 1.7738 -0.5948 1.6809 48078TIP3 H215134 6.512 0.990 2.341 2.5473 0.0190 -0.0292 48079TIP3 OH215135 12.071 0.698 10.337 0.0731 -0.5420 0.4133 48079TIP3 H115136 0.011 0.750 10.288 -1.4002 0.2680 -0.7353 48079TIP3 H215137 12.056 0.620 10.284 -1.6356 0.4058 -0.6235 48080TIP3 OH215138 9.282 9.901 12.267 0.1734 0.0916 -0.3427 48080TIP3 H115139 9.363 9.897 12.319 -0.5669 1.4056 1.0146 48080TIP3 H215140 9.308 9.946 12.186 0.9497 -0.1512 -0.2366 48081TIP3 OH215141 9.430 9.645 2.579 -0.3035 0.2415 -0.3270 48081TIP3 H115142 9.446 9.672 2.670 1.1329 -0.7528 -0.2407 48081TIP3 H215143 9.434 9.549 2.582 0.0590 0.2046 -1.4795 48082TIP3 OH215144 2.133 10.656 4.851 -0.0073 -0.1964 0.2680 48082TIP3 H115145 2.223 10.640 4.878 0.2689 -1.2057 -1.1519 48082TIP3 H215146 2.098 10.570 4.829 -0.9689 0.3008 -0.2507 48083TIP3 OH215147 4.012 5.465 11.239 -0.4931 0.1184 0.1183 48083TIP3 H115148 4.092 5.504 11.205 -0.5020 -0.3374 -0.4433 48083TIP3 H215149 4.025 5.463 11.334 0.3547 -0.3627 0.0044 48084TIP3 OH215150 6.009 4.050 3.203 -0.0062 0.7171 -0.0460 48084TIP3 H115151 5.969 4.126 3.161 1.1747 -0.3069 -3.3471 48084TIP3 H215152 6.066 4.087 3.270 0.5008 2.7999 -1.5160 48085TIP3 OH215153 9.860 4.869 0.882 0.0863 0.2392 0.4158 48085TIP3 H115154 9.781 4.891 0.832 -0.5704 -0.9131 0.9075 48085TIP3 H215155 9.829 4.855 0.971 0.5016 -2.0271 0.2687 48086TIP3 OH215156 4.325 3.827 12.873 0.1493 0.0864 0.2068 48086TIP3 H115157 4.378 3.848 12.796 -0.9824 0.6906 -0.4283 48086TIP3 H215158 4.308 3.911 12.914 0.1002 -0.1600 0.6990 48087TIP3 OH215159 6.389 9.518 10.662 0.3166 0.7279 0.0606 48087TIP3 H115160 6.383 9.569 10.743 -1.7689 1.4424 -0.4976 48087TIP3 H215161 6.467 9.463 10.675 -0.1544 0.5384 2.6976 48088TIP3 OH215162 6.486 8.672 10.498 0.3483 0.3116 0.0004 48088TIP3 H115163 6.494 8.764 10.525 -0.6485 0.6817 -0.9067 48088TIP3 H215164 6.560 8.628 10.540 1.3163 1.6889 -0.1929 48089TIP3 OH215165 7.418 10.815 1.170 0.1463 -0.2067 -0.2317 48089TIP3 H115166 7.470 10.850 1.098 0.0793 1.2705 0.4089 48089TIP3 H215167 7.429 10.878 1.241 -1.8505 -0.2508 0.1912 48090TIP3 OH215168 10.556 7.054 3.686 -0.1184 0.4452 -0.1973 48090TIP3 H115169 10.525 7.114 3.754 -3.2610 1.3639 -2.2578 48090TIP3 H215170 10.511 6.972 3.704 0.8095 -0.0060 0.1069 48091TIP3 OH215171 1.023 0.149 12.740 -0.2567 -0.3247 -0.2534 48091TIP3 H115172 1.064 0.178 12.658 -0.1425 2.4550 0.6558 48091TIP3 H215173 0.992 0.231 12.781 -6.5986 -1.9525 -0.6793 48092TIP3 OH215174 6.549 2.882 12.377 0.9414 -0.0602 0.6455 48092TIP3 H115175 6.562 2.976 12.389 0.7649 0.2225 -1.1982 48092TIP3 H215176 6.475 2.875 12.317 1.0535 -1.3888 0.6352 48093TIP3 OH215177 6.631 1.302 4.003 -0.3591 -0.3030 0.2220 48093TIP3 H115178 6.601 1.252 4.079 0.3030 -0.1993 0.5575 48093TIP3 H215179 6.706 1.352 4.035 -0.0812 -0.2479 -0.4946 48094TIP3 OH215180 8.498 0.737 3.365 -0.0037 -0.4851 -0.2624 48094TIP3 H115181 8.434 0.802 3.335 -1.1281 -1.7992 -0.8471 48094TIP3 H215182 8.513 0.681 3.289 -0.5323 -2.0394 0.7266 48095TIP3 OH215183 3.699 10.281 4.731 -0.2141 -0.0890 0.4933 48095TIP3 H115184 3.787 10.244 4.743 0.4391 1.1722 -0.1415 48095TIP3 H215185 3.678 10.264 4.640 -1.5479 -2.1904 1.1287 48096TIP3 OH215186 11.901 5.475 13.920 -0.0842 -0.2902 -0.3796 48096TIP3 H115187 11.979 5.423 13.938 1.3733 2.1260 0.7495 48096TIP3 H215188 11.847 5.465 13.998 0.4262 0.2413 0.0518 48097TIP3 OH215189 5.151 1.207 3.136 -0.2854 0.2867 -0.0552 48097TIP3 H115190 5.224 1.178 3.190 0.6035 -1.1289 -1.9002 48097TIP3 H215191 5.081 1.144 3.153 -0.4963 0.6422 0.4291 48098TIP3 OH215192 10.879 11.038 11.164 -0.0765 0.0763 0.0376 48098TIP3 H115193 10.947 11.042 11.231 1.7134 0.5727 -1.7082 48098TIP3 H215194 10.797 11.034 11.213 1.1433 0.4010 2.2264 48099TIP3 OH215195 8.152 0.208 13.885 0.0132 0.4478 -0.1233 48099TIP3 H115196 8.110 0.218 13.970 1.0416 0.4925 0.4001 48099TIP3 H215197 8.121 0.282 13.834 1.8094 2.2787 1.2753 48100TIP3 OH215198 8.344 4.697 13.149 0.4097 0.0132 0.2184 48100TIP3 H115199 8.296 4.749 13.085 1.8184 -1.5064 -2.2412 48100TIP3 H215200 8.372 4.760 13.216 -0.5966 1.7913 -0.9745 48101TIP3 OH215201 10.418 10.836 2.754 -0.0292 0.7540 0.4787 48101TIP3 H115202 10.491 10.775 2.745 -0.5067 0.0621 1.2227 48101TIP3 H215203 10.459 10.918 2.783 0.5629 0.6818 -0.1291 48102TIP3 OH215204 3.701 6.219 15.147 0.0185 -0.0458 -0.6606 48102TIP3 H115205 3.649 6.285 15.192 -1.4666 -1.2651 -0.5282 48102TIP3 H215206 3.780 6.266 15.119 -0.5477 1.5312 0.2686 48103TIP3 OH215207 2.009 10.238 1.224 -0.0097 -0.1135 0.3161 48103TIP3 H115208 2.050 10.229 1.138 0.7095 -1.1915 0.7443 48103TIP3 H215209 1.982 10.329 1.229 0.0337 -0.0165 -1.0093 48104TIP3 OH215210 11.075 1.123 1.676 0.3218 -0.1567 -0.0454 48104TIP3 H115211 11.047 1.174 1.752 -0.9048 -1.9757 0.7951 48104TIP3 H215212 11.112 1.188 1.616 -0.2975 1.5703 1.3428 48105TIP3 OH215213 6.509 10.257 11.442 0.0433 0.1883 0.4614 48105TIP3 H115214 6.494 10.351 11.450 0.2285 0.1192 1.7939 48105TIP3 H215215 6.423 10.218 11.456 0.1086 0.1266 0.6943 48106TIP3 OH215216 7.235 4.810 13.815 -0.0627 0.0887 0.2310 48106TIP3 H115217 7.158 4.840 13.767 0.7151 1.0226 -0.4633 48106TIP3 H215218 7.236 4.715 13.802 -1.7733 -0.1170 1.2908 48107TIP3 OH215219 8.875 0.218 0.478 0.2389 -0.1476 0.1069 48107TIP3 H115220 8.926 0.281 0.427 -1.2136 1.6408 0.7312 48107TIP3 H215221 8.830 0.165 0.412 2.7531 -1.7807 -0.4524 48108TIP3 OH215222 2.210 8.773 9.690 0.1483 -0.6468 0.0818 48108TIP3 H115223 2.165 8.857 9.683 -2.1587 -1.8035 0.1828 48108TIP3 H215224 2.295 8.788 9.647 -0.3906 1.5620 -0.3461 48109TIP3 OH215225 1.733 10.044 5.909 0.1440 -0.1932 -0.1653 48109TIP3 H115226 1.823 10.054 5.878 1.0404 1.1512 2.5011 48109TIP3 H215227 1.742 9.997 5.993 -1.8595 -1.6973 -0.7124 48110TIP3 OH215228 8.970 8.221 13.433 -0.1838 -0.2575 -0.4011 48110TIP3 H115229 9.005 8.143 13.390 -1.8608 -1.9782 1.2213 48110TIP3 H215230 8.952 8.281 13.361 -1.6912 -2.5344 -2.0682 48111TIP3 OH215231 9.591 9.216 13.063 -0.0369 -0.1989 -0.1911 48111TIP3 H115232 9.616 9.255 12.979 1.6769 0.8786 0.7501 48111TIP3 H215233 9.515 9.267 13.091 -1.1785 -1.1360 -1.4437 48112TIP3 OH215234 12.011 5.668 10.531 0.3573 0.1512 -0.6601 48112TIP3 H115235 12.058 5.724 10.593 -0.3905 -2.1529 2.2006 48112TIP3 H215236 12.022 5.711 10.447 2.1340 3.0698 0.9064 48113TIP3 OH215237 0.741 2.019 1.409 0.4280 0.3489 -0.8471 48113TIP3 H115238 0.806 2.030 1.340 1.7634 -0.5927 0.2054 48113TIP3 H215239 0.783 2.055 1.487 0.2713 -1.5443 0.1595 48114TIP3 OH215240 2.936 7.842 10.877 0.1105 0.3451 0.6520 48114TIP3 H115241 2.871 7.879 10.818 0.7972 0.1099 -0.2837 48114TIP3 H215242 2.992 7.916 10.901 1.1123 0.0749 -0.7255 48115TIP3 OH215243 1.472 1.520 11.080 0.0897 0.4971 -0.2140 48115TIP3 H115244 1.483 1.538 10.986 -1.9139 3.3955 -0.0019 48115TIP3 H215245 1.387 1.476 11.086 0.5148 -0.2896 0.2304 48116TIP3 OH215246 7.773 2.448 1.719 0.5940 -0.4397 0.3838 48116TIP3 H115247 7.714 2.503 1.667 1.1745 -1.0954 -1.0223 48116TIP3 H215248 7.718 2.376 1.749 0.2966 -0.1639 0.5078 48117TIP3 OH215249 8.662 8.234 13.704 0.8087 0.4693 -0.3599 48117TIP3 H115250 8.714 8.154 13.713 0.2484 0.1001 -0.3816 48117TIP3 H215251 8.726 8.301 13.678 1.4283 0.2305 0.5081 48118TIP3 OH215252 0.394 10.774 11.597 0.3285 -0.7066 0.2603 48118TIP3 H115253 0.305 10.801 11.619 0.8254 0.4727 0.9705 48118TIP3 H215254 0.447 10.808 11.669 1.9225 2.3814 -2.1073 48119TIP3 OH215255 1.602 7.872 5.687 -0.1536 -0.1765 0.2428 48119TIP3 H115256 1.658 7.929 5.739 -0.5788 -0.0928 0.6205 48119TIP3 H215257 1.603 7.788 5.733 0.5343 -0.5069 -0.3553 48120TIP3 OH215258 1.501 5.855 0.256 -0.9355 0.3440 -0.0493 48120TIP3 H115259 1.459 5.936 0.228 0.5306 1.4748 0.8437 48120TIP3 H215260 1.582 5.851 0.204 -1.3072 -0.9261 -0.5745 48121TIP3 OH215261 1.954 9.756 9.941 -0.3757 -0.1945 0.8029 48121TIP3 H115262 1.988 9.733 10.028 -1.8656 1.0940 1.7811 48121TIP3 H215263 1.873 9.706 9.933 -0.9398 0.7174 0.7369 48122TIP3 OH215264 9.134 3.598 9.516 -0.0405 -0.6973 0.3058 48122TIP3 H115265 9.164 3.626 9.430 -1.1748 1.8618 0.6296 48122TIP3 H215266 9.068 3.531 9.499 -0.9527 0.4763 -0.8902 48123TIP3 OH215267 6.338 2.893 10.701 -0.1345 -0.2436 0.6298 48123TIP3 H115268 6.247 2.872 10.684 0.6450 -1.3622 -3.1805 48123TIP3 H215269 6.375 2.812 10.738 -0.0468 -0.9621 -0.9663 48124TIP3 OH215270 8.054 4.967 12.807 0.0528 0.9909 0.3184 48124TIP3 H115271 8.051 5.046 12.861 0.3958 1.3278 -0.1473 48124TIP3 H215272 7.965 4.932 12.811 -0.0654 1.3217 0.6493 48125TIP3 OH215273 7.986 10.570 9.054 0.2537 -0.4910 -0.3973 48125TIP3 H115274 7.917 10.634 9.039 0.1454 -0.9393 -2.0546 48125TIP3 H215275 7.940 10.487 9.068 0.3606 -1.2165 -3.5716 48126TIP3 OH215276 11.785 7.601 11.531 0.0989 0.3372 0.1928 48126TIP3 H115277 11.870 7.617 11.489 -0.0838 2.9372 0.6665 48126TIP3 H215278 11.721 7.609 11.461 0.1314 -0.2606 0.0890 48127TIP3 OH215279 8.871 12.020 11.408 -0.1298 0.3306 0.0012 48127TIP3 H115280 8.783 12.050 11.431 0.8712 1.9952 1.9550 48127TIP3 H215281 8.873 12.022 11.313 -1.4680 2.5795 -0.0459 48128TIP3 OH215282 7.996 11.452 13.860 -0.4076 -0.2421 -0.1536 48128TIP3 H115283 7.940 11.485 13.931 -2.2458 -2.0940 -0.6405 48128TIP3 H215284 8.035 11.372 13.896 0.8915 0.3031 -0.3023 48129TIP3 OH215285 7.913 8.778 11.173 0.3461 -0.4744 -0.0634 48129TIP3 H115286 7.871 8.700 11.139 -3.0667 0.0942 2.4063 48129TIP3 H215287 7.926 8.834 11.095 1.0757 -2.5958 -1.5637 48130TIP3 OH215288 6.473 11.509 1.240 0.3313 -0.2657 -0.4679 48130TIP3 H115289 6.512 11.446 1.301 0.2469 0.7330 0.6603 48130TIP3 H215290 6.438 11.578 1.297 0.6693 0.9370 -1.6768 48131TIP3 OH215291 11.950 7.168 5.371 -0.0908 0.0547 -0.1470 48131TIP3 H115292 12.005 7.136 5.443 0.5239 0.2418 -0.5206 48131TIP3 H215293 11.922 7.089 5.325 -0.0395 -0.0367 -0.0218 48132TIP3 OH215294 5.814 5.011 1.360 0.2754 0.4557 0.7645 48132TIP3 H115295 5.846 5.081 1.303 1.3171 0.1154 0.9176 48132TIP3 H215296 5.811 5.050 1.447 -0.8143 0.8179 0.5802 48133TIP3 OH215297 11.272 3.475 13.623 0.1066 -0.2069 0.1006 48133TIP3 H115298 11.220 3.451 13.546 -0.1509 -1.0077 0.5108 48133TIP3 H215299 11.311 3.559 13.600 1.7207 -1.3768 -1.7613 48134TIP3 OH215300 3.771 1.069 3.378 0.4557 -0.4678 0.3516 48134TIP3 H115301 3.737 0.982 3.399 2.2769 -0.8116 2.2404 48134TIP3 H215302 3.703 1.129 3.408 0.1130 -1.2110 1.1187 48135TIP3 OH215303 6.882 10.838 11.995 0.3286 -0.1627 0.5897 48135TIP3 H115304 6.973 10.825 11.968 0.7531 -0.0041 1.8748 48135TIP3 H215305 6.836 10.761 11.962 0.6353 0.3626 -1.2054 48136TIP3 OH215306 0.515 0.171 5.256 0.1444 -0.5389 0.2631 48136TIP3 H115307 0.516 0.106 5.186 -1.7827 -0.9842 0.5919 48136TIP3 H215308 0.467 0.129 5.327 -2.2301 1.5623 0.0624 48137TIP3 OH215309 9.530 9.951 1.196 -0.2403 0.2207 -0.3292 48137TIP3 H115310 9.602 9.890 1.182 0.3427 0.8267 -0.0169 48137TIP3 H215311 9.569 10.023 1.246 -1.3296 0.0203 0.8538 48138TIP3 OH215312 10.376 3.334 5.338 -0.6984 0.2598 0.0118 48138TIP3 H115313 10.380 3.370 5.427 1.8966 -2.3880 1.1652 48138TIP3 H215314 10.314 3.261 5.345 -2.2178 1.3970 -1.0205 48139TIP3 OH215315 2.181 4.824 11.784 0.0945 -0.5502 0.2344 48139TIP3 H115316 2.204 4.815 11.691 1.5894 0.7684 0.4425 48139TIP3 H215317 2.094 4.863 11.783 -0.2128 -1.2171 -0.6018 48140TIP3 OH215318 2.980 11.202 12.658 -0.1272 0.3619 -0.0271 48140TIP3 H115319 3.049 11.268 12.657 -1.0784 1.3991 -1.2449 48140TIP3 H215320 2.899 11.252 12.649 -0.7883 -1.0281 -3.2203 48141TIP3 OH215321 6.564 8.945 5.731 -0.4975 -0.2633 0.0718 48141TIP3 H115322 6.563 9.040 5.735 1.3176 -0.2599 1.7999 48141TIP3 H215323 6.484 8.922 5.684 -1.0210 2.0894 -0.2910 48142TIP3 OH215324 5.557 0.194 1.578 -0.1901 -0.2045 0.1603 48142TIP3 H115325 5.534 0.106 1.547 0.0159 0.6366 -2.6468 48142TIP3 H215326 5.472 0.237 1.591 -0.2838 -0.6721 1.2383 48143TIP3 OH215327 6.672 9.321 13.786 0.0473 0.0603 -0.1023 48143TIP3 H115328 6.593 9.337 13.837 0.1635 -0.4442 0.2429 48143TIP3 H215329 6.673 9.227 13.771 0.1466 0.1714 -0.8287 48144TIP3 OH215330 9.830 10.609 15.081 -0.0226 -0.3381 0.9152 48144TIP3 H115331 9.770 10.676 15.047 2.3559 1.6265 0.2643 48144TIP3 H215332 9.906 10.614 15.023 1.4777 -1.5397 2.6680 48145TIP3 OH215333 5.947 7.176 11.604 -0.2982 -0.2917 -0.3461 48145TIP3 H115334 6.038 7.202 11.614 -0.3062 -0.0637 -0.8307 48145TIP3 H215335 5.939 7.151 11.511 -1.3188 2.1133 -0.9974 48146TIP3 OH215336 0.722 1.852 13.993 0.4957 -0.1368 -0.1328 48146TIP3 H115337 0.775 1.906 14.051 -0.4277 0.7826 -0.1284 48146TIP3 H215338 0.634 1.854 14.031 0.0431 -0.1196 -1.1487 48147TIP3 OH215339 6.949 11.875 0.202 -0.1447 -0.8099 0.4048 48147TIP3 H115340 6.891 11.804 0.174 -1.2809 0.4102 -0.4573 48147TIP3 H215341 6.985 11.909 0.121 1.2225 -1.0468 0.8874 48148TIP3 OH215342 11.285 2.019 9.796 0.1509 -0.3226 -0.4511 48148TIP3 H115343 11.331 2.044 9.876 -0.7690 -0.6392 0.1858 48148TIP3 H215344 11.354 1.988 9.738 0.7561 -0.6828 0.4404 48149TIP3 OH215345 10.403 6.245 12.898 -0.3414 0.1684 -0.2676 48149TIP3 H115346 10.421 6.167 12.846 -3.0186 -0.9203 0.2415 48149TIP3 H215347 10.328 6.286 12.855 0.7902 2.3217 -0.3245 48150TIP3 OH215348 3.371 1.900 11.685 0.3010 -0.2825 0.7013 48150TIP3 H115349 3.383 1.876 11.777 0.8502 -1.1952 0.4009 48150TIP3 H215350 3.308 1.836 11.651 1.0654 -0.7357 0.1246 48151TIP3 OH215351 10.759 9.345 1.888 -0.4213 0.5070 -1.0974 48151TIP3 H115352 10.797 9.267 1.929 -3.1425 0.1774 1.0653 48151TIP3 H215353 10.732 9.399 1.962 -0.1160 2.7871 -2.5652 48152TIP3 OH215354 5.744 10.751 2.099 0.0246 -0.2985 -0.1207 48152TIP3 H115355 5.764 10.725 2.009 1.0595 -0.5226 0.1591 48152TIP3 H215356 5.751 10.670 2.149 2.3228 0.2446 0.6070 48153TIP3 OH215357 10.942 4.694 0.606 -0.6006 0.1503 0.1934 48153TIP3 H115358 10.858 4.664 0.571 -0.0145 -2.0018 0.5172 48153TIP3 H215359 10.920 4.729 0.693 -1.0614 -1.2599 0.6715 48154TIP3 OH215360 10.862 2.220 13.378 -0.0880 0.4873 0.2346 48154TIP3 H115361 10.793 2.229 13.443 -0.4624 1.4848 -0.2899 48154TIP3 H215362 10.863 2.126 13.357 -4.1674 0.8608 -2.7625 48155TIP3 OH215363 10.440 6.710 0.674 0.5690 -0.2948 -0.5090 48155TIP3 H115364 10.391 6.792 0.684 2.5427 0.8560 0.4415 48155TIP3 H215365 10.483 6.698 0.759 1.2628 -1.6794 -1.0224 48156TIP3 OH215366 1.475 9.402 12.440 -0.1358 -0.1526 -0.5655 48156TIP3 H115367 1.455 9.366 12.353 -1.2765 -1.0768 0.0578 48156TIP3 H215368 1.419 9.353 12.500 0.5059 0.5971 0.6850 48157TIP3 OH215369 8.604 5.220 3.783 -0.2141 -0.4811 -0.5871 48157TIP3 H115370 8.582 5.261 3.867 -0.2630 -0.7721 -0.4583 48157TIP3 H215371 8.520 5.190 3.748 -0.5135 1.4683 -1.7238 48158TIP3 OH215372 0.603 6.094 0.378 -0.2255 0.5864 0.6965 48158TIP3 H115373 0.578 6.084 0.470 2.4252 -0.6562 1.3886 48158TIP3 H215374 0.681 6.150 0.380 0.0597 0.2852 -0.7546 48159TIP3 OH215375 8.188 2.829 11.643 0.2739 -0.0210 0.0803 48159TIP3 H115376 8.139 2.748 11.624 1.0952 -1.0485 2.0382 48159TIP3 H215377 8.276 2.799 11.665 0.1437 1.2208 2.5597 48160TIP3 OH215378 11.800 1.373 0.142 -0.4893 0.0722 -0.6259 48160TIP3 H115379 11.870 1.312 0.124 0.9499 1.5961 -0.4317 48160TIP3 H215380 11.777 1.357 0.234 1.4154 1.2303 0.1195 48161TIP3 OH215381 11.523 5.865 12.049 -0.0713 0.0278 -0.1337 48161TIP3 H115382 11.474 5.872 12.130 -0.5501 0.0217 -0.4199 48161TIP3 H215383 11.575 5.785 12.059 -0.7469 -0.4225 -0.1610 48162TIP3 OH215384 4.032 2.853 14.370 0.3157 0.4575 -0.2931 48162TIP3 H115385 4.070 2.924 14.317 0.6706 1.7821 1.6232 48162TIP3 H215386 4.101 2.831 14.432 -0.2942 -0.6438 0.0035 48163TIP3 OH215387 1.877 8.929 0.101 -0.4772 0.4431 -0.2016 48163TIP3 H115388 1.834 8.968 0.177 -2.3137 0.4806 -1.1808 48163TIP3 H215389 1.850 8.984 0.027 1.5211 0.6010 -0.8582 48164TIP3 OH215390 0.007 4.771 1.763 -0.2028 0.0147 -0.8987 48164TIP3 H115391 12.047 4.764 1.809 0.8236 -1.0002 0.9535 48164TIP3 H215392 12.107 4.794 1.674 -2.6067 -2.0301 -0.9226 48165TIP3 OH215393 7.553 5.677 11.271 0.3517 0.6043 0.1528 48165TIP3 H115394 7.587 5.591 11.297 -1.3931 -0.5001 -1.0411 48165TIP3 H215395 7.625 5.737 11.290 1.7821 -1.1574 0.6502 48166TIP3 OH215396 8.448 1.839 4.280 -0.1041 0.4684 0.5567 48166TIP3 H115397 8.519 1.777 4.296 -0.3391 -0.0373 -0.3281 48166TIP3 H215398 8.474 1.918 4.329 0.0209 -0.4248 1.9878 48167TIP3 OH215399 7.506 3.170 11.029 -0.6165 -0.8008 0.3809 48167TIP3 H115400 7.479 3.258 11.056 3.0012 0.0779 1.6808 48167TIP3 H215401 7.544 3.182 10.942 -0.3693 -1.1203 0.4427 48168TIP3 OH215402 4.324 1.981 13.709 -0.0650 -0.1162 0.1281 48168TIP3 H115403 4.336 1.886 13.717 -1.6379 -0.2872 0.7382 48168TIP3 H215404 4.411 2.017 13.726 0.7733 -1.4802 -1.0459 48169TIP3 OH215405 0.552 10.551 12.441 0.3113 0.2311 0.2371 48169TIP3 H115406 0.579 10.539 12.350 -0.0907 -0.1973 0.1686 48169TIP3 H215407 0.514 10.639 12.443 -0.4059 -0.0537 -0.2032 48170TIP3 OH215408 10.032 10.513 2.334 0.5282 -0.0800 -0.6231 48170TIP3 H115409 10.028 10.423 2.303 0.6059 -0.3573 0.1637 48170TIP3 H215410 9.944 10.532 2.366 0.3224 0.3599 -1.4189 48171TIP3 OH215411 4.209 4.543 15.338 -0.3047 -0.1025 0.4847 48171TIP3 H115412 4.155 4.622 15.332 1.3397 1.1427 1.1842 48171TIP3 H215413 4.173 4.495 15.413 -0.2222 0.9028 1.1950 48172TIP3 OH215414 1.586 7.758 13.384 -0.0079 -0.3518 0.0091 48172TIP3 H115415 1.578 7.809 13.304 0.8046 1.1869 0.8644 48172TIP3 H215416 1.510 7.700 13.384 -1.0300 0.9521 -0.9438 48173TIP3 OH215417 3.628 5.118 8.323 -0.4609 0.4836 0.5426 48173TIP3 H115418 3.555 5.167 8.284 -0.3144 2.7166 2.8559 48173TIP3 H215419 3.707 5.162 8.291 -0.1308 -0.6680 -0.3315 48174TIP3 OH215420 2.387 3.094 12.134 0.0463 -0.7111 -0.4173 48174TIP3 H115421 2.414 3.034 12.204 -2.4346 0.7511 1.9698 48174TIP3 H215422 2.445 3.169 12.143 0.0658 -0.7414 -0.2857 48175TIP3 OH215423 5.487 11.718 4.228 0.0679 -0.6110 -0.4962 48175TIP3 H115424 5.529 11.780 4.168 -0.0769 -0.6305 -0.6178 48175TIP3 H215425 5.458 11.771 4.302 0.5285 -0.6347 -0.2950 48176TIP3 OH215426 0.490 2.943 15.110 -0.1479 0.1612 -0.6111 48176TIP3 H115427 0.521 2.891 15.184 -1.1958 -1.6486 -1.3669 48176TIP3 H215428 0.479 3.031 15.145 3.2295 0.3171 0.3285 48177TIP3 OH215429 4.670 7.227 11.381 -0.0740 1.1236 0.1204 48177TIP3 H115430 4.629 7.313 11.374 -0.3782 1.0058 0.4231 48177TIP3 H215431 4.702 7.223 11.472 -0.7568 0.6106 0.3458 48178TIP3 OH215432 10.120 4.624 5.383 -0.0231 0.1447 -0.1231 48178TIP3 H115433 10.172 4.702 5.400 0.0235 0.0644 0.1031 48178TIP3 H215434 10.165 4.554 5.431 -0.9563 0.2849 0.9990 48179TIP3 OH215435 6.043 2.690 0.293 -0.3173 0.4117 0.2848 48179TIP3 H115436 6.081 2.607 0.320 -1.6391 0.0224 1.0365 48179TIP3 H215437 6.055 2.748 0.369 -0.3688 0.5768 0.1680 48180TIP3 OH215438 9.983 3.225 10.109 -0.5452 0.2661 0.0124 48180TIP3 H115439 10.057 3.165 10.111 -0.0317 0.7860 -1.7676 48180TIP3 H215440 10.023 3.311 10.097 -1.2513 1.0601 2.7380 48181TIP3 OH215441 11.641 0.901 4.769 0.1077 0.5535 -0.0306 48181TIP3 H115442 11.601 0.988 4.777 0.6391 0.7951 0.0374 48181TIP3 H215443 11.624 0.877 4.678 1.6781 1.6045 -0.6442 48182TIP3 OH215444 5.533 10.352 11.383 0.1281 0.1284 0.5421 48182TIP3 H115445 5.550 10.445 11.366 0.1976 0.6417 3.0344 48182TIP3 H215446 5.599 10.327 11.448 0.4916 -1.8755 -0.5113 48183TIP3 OH215447 6.820 1.605 9.713 0.1735 -0.3865 -0.4403 48183TIP3 H115448 6.873 1.541 9.761 1.0222 -0.4065 -1.3760 48183TIP3 H215449 6.864 1.614 9.628 -0.7143 0.4164 -0.8319 48184TIP3 OH215450 5.403 11.640 9.358 -0.4590 0.4228 0.1721 48184TIP3 H115451 5.370 11.677 9.277 1.2756 -1.5664 -1.5543 48184TIP3 H215452 5.480 11.694 9.380 -0.1364 0.1428 -0.2643 48185TIP3 OH215453 9.063 6.143 12.901 0.3342 0.6620 -0.0170 48185TIP3 H115454 9.117 6.091 12.841 0.7534 1.4206 -0.3076 48185TIP3 H215455 9.089 6.233 12.885 -0.3878 0.9694 0.4882 48186TIP3 OH215456 2.644 0.380 5.616 0.1301 0.0889 -0.1120 48186TIP3 H115457 2.724 0.432 5.620 0.3964 -0.3833 0.8488 48186TIP3 H215458 2.620 0.364 5.707 -0.9288 0.0163 -0.3830 48187TIP3 OH215459 1.113 9.310 14.675 -0.7097 -0.2171 0.0412 48187TIP3 H115460 1.113 9.333 14.768 -0.8932 -0.3845 0.0846 48187TIP3 H215461 1.049 9.239 14.669 -0.3590 -0.5216 -0.1370 48188TIP3 OH215462 8.566 0.200 14.364 0.1061 0.0567 -0.7741 48188TIP3 H115463 8.546 0.148 14.287 -1.4551 3.1346 -2.6927 48188TIP3 H215464 8.638 0.257 14.338 1.1924 -0.4544 0.9250 48189TIP3 OH215465 2.948 4.018 13.749 0.0693 0.3067 0.5926 48189TIP3 H115466 3.003 4.096 13.752 1.0980 -0.4215 1.3060 48189TIP3 H215467 3.005 3.949 13.718 -0.3769 -0.5169 1.5560 48190TIP3 OH215468 7.904 1.346 11.534 -0.3016 -0.2196 0.4429 48190TIP3 H115469 7.942 1.314 11.616 -1.0482 0.4592 1.0738 48190TIP3 H215470 7.934 1.437 11.528 -0.6746 -0.1081 0.2305 48191TIP3 OH215471 12.072 0.946 13.581 0.3174 0.5077 0.7980 48191TIP3 H115472 12.071 0.907 13.668 -2.5460 -0.0818 0.5909 48191TIP3 H215473 11.982 0.971 13.564 1.1989 2.8699 -1.0690 48192TIP3 OH215474 0.670 3.255 5.793 0.1059 -0.1155 -0.0522 48192TIP3 H115475 0.758 3.290 5.778 -1.1418 3.5512 0.3109 48192TIP3 H215476 0.649 3.281 5.883 -1.0623 -1.6900 0.1757 48193TIP3 OH215477 8.346 11.342 12.412 -0.5547 -0.1932 0.5569 48193TIP3 H115478 8.324 11.408 12.346 -0.0424 0.5625 1.1182 48193TIP3 H215479 8.277 11.276 12.404 -1.4851 0.7688 0.4456 48194TIP3 OH215480 3.876 8.511 4.176 0.0944 0.1361 -0.7790 48194TIP3 H115481 3.806 8.477 4.233 -0.2131 0.2959 -1.0543 48194TIP3 H215482 3.957 8.482 4.217 -0.0681 1.3704 0.4806 48195TIP3 OH215483 10.848 2.024 3.578 -0.3947 0.0879 -0.5612 48195TIP3 H115484 10.886 1.937 3.590 0.9808 0.8530 1.0868 48195TIP3 H215485 10.779 2.029 3.644 0.7082 0.8359 0.5828 48196TIP3 OH215486 1.604 3.769 12.131 -0.0288 -0.1132 0.3674 48196TIP3 H115487 1.554 3.776 12.050 -0.4012 -0.8568 0.5317 48196TIP3 H215488 1.538 3.773 12.200 0.1290 -1.1361 0.5833 48197TIP3 OH215489 2.835 11.508 2.108 0.5723 0.4530 -0.0351 48197TIP3 H115490 2.833 11.427 2.056 0.5575 0.3284 0.1577 48197TIP3 H215491 2.828 11.478 2.199 0.2121 0.6950 0.0185 48198TIP3 OH215492 11.402 5.373 12.303 -0.0372 0.0451 -0.3375 48198TIP3 H115493 11.311 5.399 12.298 0.0662 0.1743 -1.9761 48198TIP3 H215494 11.451 5.446 12.266 0.9001 0.6338 1.9044 48199TIP3 OH215495 2.797 0.701 12.282 0.0568 0.2774 -0.1658 48199TIP3 H115496 2.849 0.622 12.266 0.3983 0.6173 -0.7690 48199TIP3 H215497 2.861 0.767 12.306 -0.3351 0.0962 1.4609 48200TIP3 OH215498 4.928 2.491 4.896 -0.4437 -0.1922 -0.4574 48200TIP3 H115499 4.876 2.417 4.866 0.9051 -0.5681 -2.0515 48200TIP3 H215500 4.949 2.470 4.987 -2.9219 -0.0566 0.2055 48201TIP3 OH215501 11.512 3.950 10.179 -0.4439 0.3210 0.1481 48201TIP3 H115502 11.603 3.949 10.150 0.0385 -1.4867 1.5347 48201TIP3 H215503 11.468 3.887 10.122 -0.4638 0.0534 0.4512 48202TIP3 OH215504 10.578 5.586 9.867 -0.8922 0.0158 0.0111 48202TIP3 H115505 10.601 5.537 9.788 1.1520 0.1602 0.4521 48202TIP3 H215506 10.545 5.669 9.835 -1.0991 -0.3379 -0.7103 48203TIP3 OH215507 1.345 4.551 0.984 -0.0228 -0.0685 -0.0663 48203TIP3 H115508 1.394 4.632 0.968 0.6980 -0.5879 -0.5197 48203TIP3 H215509 1.273 4.554 0.921 1.1512 -0.7181 -1.5144 48204TIP3 OH215510 7.696 10.211 11.466 -0.2011 -0.2438 -0.2057 48204TIP3 H115511 7.609 10.241 11.437 0.0867 0.2285 -0.6124 48204TIP3 H215512 7.752 10.226 11.389 0.0421 -1.4495 -0.2710 48205TIP3 OH215513 10.911 6.588 13.631 -0.2240 -0.3698 0.5850 48205TIP3 H115514 10.816 6.587 13.617 -0.3115 -0.4513 1.1449 48205TIP3 H215515 10.930 6.501 13.666 0.2615 -0.8257 -0.7696 48206TIP3 OH215516 10.643 5.444 5.030 -0.3908 0.0004 -0.4910 48206TIP3 H115517 10.590 5.519 5.059 3.0315 3.4747 -2.3250 48206TIP3 H215518 10.630 5.441 4.935 -0.9012 -2.2812 -0.4128 48207TIP3 OH215519 0.681 4.179 13.863 0.0014 -0.9258 -0.0510 48207TIP3 H115520 0.740 4.238 13.816 1.5581 -0.0044 2.8016 48207TIP3 H215521 0.693 4.094 13.820 2.8638 -0.5951 -0.0905 48208TIP3 OH215522 6.091 2.032 3.953 0.1418 -0.7308 -0.4485 48208TIP3 H115523 6.143 1.967 4.001 1.7928 0.2683 -0.8147 48208TIP3 H215524 6.047 1.981 3.885 1.6322 -1.4458 -0.9264 48209TIP3 OH215525 1.503 10.758 11.352 -0.4249 -0.4941 0.0099 48209TIP3 H115526 1.517 10.675 11.307 -3.5497 -1.6009 0.8109 48209TIP3 H215527 1.519 10.738 11.444 -2.1484 -0.5317 0.3262 48210TIP3 OH215528 6.980 3.576 5.657 0.2728 0.1775 -0.2099 48210TIP3 H115529 6.943 3.558 5.743 -0.8679 1.7412 -0.3097 48210TIP3 H215530 7.043 3.646 5.673 -1.5016 2.0558 -0.8319 48211TIP3 OH215531 8.078 10.330 0.820 0.8303 0.3373 0.4460 48211TIP3 H115532 8.102 10.275 0.895 1.3005 1.9451 1.5379 48211TIP3 H215533 8.162 10.360 0.786 0.5583 0.9562 0.3238 48212TIP3 OH215534 9.718 4.777 12.897 -0.7609 0.4600 -0.0617 48212TIP3 H115535 9.641 4.834 12.895 -1.3679 -0.3189 0.5307 48212TIP3 H215536 9.689 4.700 12.946 0.3500 0.0884 0.0265 48213TIP3 OH215537 6.246 0.117 14.851 0.5432 0.2167 -0.1324 48213TIP3 H115538 6.239 0.208 14.824 1.3719 0.4281 0.3229 48213TIP3 H215539 6.276 0.070 14.773 -0.1019 0.2972 -0.4265 48214TIP3 OH215540 7.466 1.182 14.634 0.0744 0.1932 0.5138 48214TIP3 H115541 7.485 1.238 14.559 1.5230 -1.3504 -0.3462 48214TIP3 H215542 7.552 1.159 14.670 -0.5583 0.1573 2.0865 48215TIP3 OH215543 10.036 3.410 10.891 0.7741 0.0425 -0.1940 48215TIP3 H115544 10.000 3.426 10.804 0.4790 -2.3306 -0.5613 48215TIP3 H215545 10.130 3.397 10.876 0.8319 0.2794 -0.0503 48216TIP3 OH215546 10.155 0.046 10.686 -0.2330 -0.3027 0.8159 48216TIP3 H115547 10.111 0.053 10.601 -1.8577 -0.9497 1.5741 48216TIP3 H215548 10.197 12.083 10.684 -1.4546 -0.9177 1.1964 48217TIP3 OH215549 0.198 7.902 14.691 0.0439 0.6251 -0.5322 48217TIP3 H115550 0.114 7.933 14.725 0.0922 0.5515 -0.3438 48217TIP3 H215551 0.229 7.840 14.757 1.5277 2.6365 0.8120 48218TIP3 OH215552 11.063 5.004 10.333 -0.4461 0.4459 -0.1228 48218TIP3 H115553 11.008 5.078 10.307 -2.0132 -0.3837 0.6327 48218TIP3 H215554 11.023 4.972 10.414 0.0461 -1.3383 -0.5332 48219TIP3 OH215555 11.694 5.713 14.586 0.2601 0.1166 -1.0392 48219TIP3 H115556 11.728 5.801 14.601 0.0080 -0.0121 0.5125 48219TIP3 H215557 11.763 5.668 14.539 0.6193 0.9878 -1.3651 48220TIP3 OH215558 0.639 7.754 0.432 0.7216 0.4508 -0.3154 48220TIP3 H115559 0.638 7.732 0.525 0.3154 -0.3752 -0.5024 48220TIP3 H215560 0.553 7.792 0.415 1.3640 2.0995 -0.0303 48221TIP3 OH215561 1.889 4.783 13.238 0.2269 0.5705 -0.3967 48221TIP3 H115562 1.830 4.817 13.171 1.0238 0.4338 -1.1802 48221TIP3 H215563 1.924 4.862 13.281 -0.8305 0.6471 0.3710 48222TIP3 OH215564 5.270 1.845 0.828 0.4044 -0.0048 -0.5203 48222TIP3 H115565 5.300 1.923 0.875 2.8692 -0.5182 -1.1202 48222TIP3 H215566 5.278 1.774 0.891 0.2619 -0.1389 -0.6509 48223TIP3 OH215567 10.474 10.590 13.718 -0.6003 0.3627 0.2835 48223TIP3 H115568 10.449 10.566 13.807 -0.2704 1.2427 0.6127 48223TIP3 H215569 10.533 10.520 13.690 0.2938 0.7239 1.2127 48224TIP3 OH215570 10.638 5.608 14.945 0.3649 -0.6666 0.1677 48224TIP3 H115571 10.716 5.636 14.896 -0.2073 -1.9764 -1.6138 48224TIP3 H215572 10.673 5.562 15.021 1.4548 -2.8579 -1.5407 48225TIP3 OH215573 11.639 2.664 14.483 0.4744 -0.1729 0.2592 48225TIP3 H115574 11.597 2.682 14.399 -1.3827 -0.8294 0.9865 48225TIP3 H215575 11.659 2.750 14.520 0.8020 0.1285 -0.6003 48226TIP3 OH215576 3.531 4.411 0.313 -0.2669 -0.5053 0.0260 48226TIP3 H115577 3.594 4.421 0.241 -1.3608 1.7907 -0.7027 48226TIP3 H215578 3.582 4.371 0.384 2.0623 1.2302 -0.5390 48227TIP3 OH215579 2.320 8.791 14.612 0.4877 0.0011 0.1833 48227TIP3 H115580 2.235 8.757 14.584 0.4308 0.4831 -0.2643 48227TIP3 H215581 2.313 8.799 14.707 0.4011 -0.9395 0.2609 48228TIP3 OH215582 11.071 10.077 15.412 -0.4980 0.0562 0.4162 48228TIP3 H115583 11.139 10.072 0.019 -1.8064 0.8661 1.8615 48228TIP3 H215584 11.030 9.991 15.414 -1.7138 0.6290 2.0021 48229TIP3 OH215585 4.544 10.453 6.115 0.7015 0.1939 -0.0739 48229TIP3 H115586 4.562 10.547 6.109 -1.2015 0.6063 0.1259 48229TIP3 H215587 4.471 10.438 6.055 0.3694 -0.9904 0.5846 48230TIP3 OH215588 0.166 4.014 1.928 0.0209 -0.1424 0.3642 48230TIP3 H115589 0.129 4.002 2.016 0.2036 0.1435 0.4797 48230TIP3 H215590 0.097 4.060 1.880 1.3572 3.3673 1.4774 48231TIP3 OH215591 10.610 2.772 13.033 0.1069 -0.3456 0.1884 48231TIP3 H115592 10.698 2.809 13.037 0.6919 -1.7757 1.2186 48231TIP3 H215593 10.618 2.687 13.076 -1.9345 -0.2210 0.8950 48232TIP3 OH215594 9.411 9.944 0.485 -0.2927 -0.5763 0.4706 48232TIP3 H115595 9.409 9.912 0.395 1.3289 -0.6860 0.4605 48232TIP3 H215596 9.421 10.039 0.476 -2.5775 -0.2501 0.5460 48233TIP3 OH215597 9.377 6.777 15.163 -0.6545 -0.7133 -0.5131 48233TIP3 H115598 9.307 6.840 15.146 1.3241 2.1150 1.0913 48233TIP3 H215599 9.332 6.701 15.199 -2.8640 1.5042 1.7900 48234TIP3 OH215600 12.088 8.530 14.497 0.5748 -0.4459 -0.2561 48234TIP3 H115601 0.010 8.516 14.414 -0.4039 -0.0772 -0.8707 48234TIP3 H215602 12.016 8.467 14.496 1.4714 -1.5768 1.0621 48235TIP3 OH215603 4.686 9.995 5.170 0.3648 0.4032 -0.3657 48235TIP3 H115604 4.638 9.925 5.127 2.6263 -1.1722 -0.5381 48235TIP3 H215605 4.642 10.008 5.253 0.4662 -2.0112 0.1254 48236TIP3 OH215606 7.920 11.091 14.754 -0.1996 0.0405 -0.0256 48236TIP3 H115607 7.931 11.009 14.705 1.0932 -1.1169 2.0198 48236TIP3 H215608 7.826 11.096 14.771 -0.2160 -1.5104 0.5227 48237TIP3 OH215609 6.216 3.771 13.296 0.0222 -0.0648 -0.8035 48237TIP3 H115610 6.204 3.699 13.234 1.2055 1.4886 -2.9751 48237TIP3 H215611 6.198 3.733 13.381 -0.2489 -2.6914 -1.9512 48238TIP3 OH215612 10.683 1.952 13.044 -1.0407 -0.0353 -0.0194 48238TIP3 H115613 10.742 1.896 13.095 -0.5035 -0.2510 -0.8632 48238TIP3 H215614 10.611 1.894 13.019 -0.8160 -0.1831 -0.3293 48239TIP3 OH215615 11.903 7.316 11.307 0.0387 0.3707 0.3775 48239TIP3 H115616 11.815 7.290 11.281 0.1349 1.3899 -1.1206 48239TIP3 H215617 11.920 7.268 11.388 -1.8454 0.0862 0.6449 48240TIP3 OH215618 9.436 8.310 5.669 -0.0532 -0.5076 -0.0815 48240TIP3 H115619 9.479 8.232 5.704 -0.4194 -0.9355 -0.5689 48240TIP3 H215620 9.504 8.377 5.668 0.1291 -0.6654 0.8444 48241TIP3 OH215621 3.530 0.702 2.241 0.2258 -0.2447 0.4326 48241TIP3 H115622 3.542 0.795 2.259 1.1956 -0.1840 -0.4328 48241TIP3 H215623 3.441 0.683 2.271 0.3157 0.7587 1.3914 48242TIP3 OH215624 9.229 10.856 14.938 1.0797 -0.1699 -0.1105 48242TIP3 H115625 9.143 10.870 14.898 1.0270 -3.1352 -1.2638 48242TIP3 H215626 9.292 10.869 14.867 1.1624 -2.8537 -0.6429 48243TIP3 OH215627 1.424 6.645 3.900 1.0738 0.4492 0.8338 48243TIP3 H115628 1.385 6.712 3.843 0.7470 -1.8457 -1.8556 48243TIP3 H215629 1.393 6.668 3.987 -0.3800 2.8241 -0.1895 48244TIP3 OH215630 1.547 7.597 0.548 0.1182 0.2599 -0.0988 48244TIP3 H115631 1.617 7.652 0.511 0.1054 0.8138 0.6666 48244TIP3 H215632 1.580 7.573 0.635 0.2393 -1.1914 -0.5289 48245TIP3 OH215633 2.145 7.119 10.545 -0.3481 0.3889 0.1993 48245TIP3 H115634 2.233 7.155 10.550 0.5411 -1.4991 -0.8997 48245TIP3 H215635 2.119 7.106 10.636 0.9522 -0.0171 0.5338 48246TIP3 OH215636 1.467 1.165 13.812 0.3994 0.2914 0.1300 48246TIP3 H115637 1.398 1.111 13.850 -0.4678 0.9620 -0.4521 48246TIP3 H215638 1.542 1.152 13.870 0.2254 -1.5161 0.0144 48247TIP3 OH215639 6.601 3.427 13.858 0.1273 -0.2866 -0.0721 48247TIP3 H115640 6.638 3.512 13.879 -0.4596 -0.1624 0.4756 48247TIP3 H215641 6.567 3.394 13.942 -1.2212 -0.2885 -0.5996 48248TIP3 OH215642 5.689 1.086 10.437 0.1062 0.3190 0.0647 48248TIP3 H115643 5.746 1.010 10.423 0.5224 0.4051 1.2062 48248TIP3 H215644 5.704 1.111 10.528 -0.8188 1.1286 0.0109 48249TIP3 OH215645 7.897 3.543 10.544 0.4459 -0.0231 -0.3508 48249TIP3 H115646 7.829 3.506 10.599 1.3020 -0.9969 0.0810 48249TIP3 H215647 7.955 3.469 10.523 0.6580 0.5060 -1.7896 48250TIP3 OH215648 1.515 3.095 12.802 0.0094 -0.1523 0.0162 48250TIP3 H115649 1.566 3.143 12.736 0.4668 -1.6905 -0.7984 48250TIP3 H215650 1.463 3.033 12.751 -0.4384 -0.6455 1.0538 48251TIP3 OH215651 3.940 3.122 0.688 -0.1481 0.1503 0.1689 48251TIP3 H115652 3.855 3.108 0.648 -0.2134 -0.9591 0.6615 48251TIP3 H215653 4.001 3.124 0.615 -0.6746 1.8564 -0.2692 48252TIP3 OH215654 5.166 1.854 3.975 -0.5015 0.0215 -0.5025 48252TIP3 H115655 5.071 1.866 3.973 -0.4019 0.8588 -0.8710 48252TIP3 H215656 5.200 1.936 4.009 0.0686 -0.4778 0.1530 48253TIP3 OH215657 0.916 4.109 12.893 -0.3904 -0.3710 0.2420 48253TIP3 H115658 0.913 4.193 12.939 0.1994 0.7147 -1.5650 48253TIP3 H215659 1.008 4.083 12.898 -0.0720 0.3366 -1.1902 48254TIP3 OH215660 6.706 10.352 0.551 0.0920 0.2670 -0.4235 48254TIP3 H115661 6.676 10.346 0.642 -0.1703 -0.1149 -0.5316 48254TIP3 H215662 6.801 10.357 0.557 0.3441 -3.0381 -0.2216 48255TIP3 OH215663 5.663 5.912 15.346 0.3673 0.0849 0.0491 48255TIP3 H115664 5.697 5.986 15.396 0.3173 -0.8456 1.5328 48255TIP3 H215665 5.726 5.900 15.274 -0.4132 2.4483 -1.1160 48256TIP3 OH215666 3.426 8.269 13.009 0.0570 0.3395 -0.0025 48256TIP3 H115667 3.480 8.242 12.934 -0.8801 -0.6507 -0.3466 48256TIP3 H215668 3.472 8.235 13.085 -0.7819 -1.8323 -0.3877 48257TIP3 OH215669 10.453 11.819 3.632 -0.1676 0.0140 -0.5424 48257TIP3 H115670 10.407 11.812 3.548 1.4332 -0.6871 -1.4093 48257TIP3 H215671 10.544 11.836 3.607 0.0898 1.2008 1.1062 48258TIP3 OH215672 6.642 8.647 11.534 -0.4409 0.0735 -0.1177 48258TIP3 H115673 6.572 8.698 11.495 -0.4252 0.9936 1.0041 48258TIP3 H215674 6.695 8.617 11.460 -1.2507 0.4803 -0.8810 48259TIP3 OH215675 9.456 9.089 4.954 -0.1776 0.3630 -0.0389 48259TIP3 H115676 9.479 9.000 4.931 2.9895 0.7937 0.9955 48259TIP3 H215677 9.537 9.139 4.941 -1.9941 3.2696 -1.2525 48260TIP3 OH215678 2.144 1.189 2.523 -0.3060 -0.1307 0.2104 48260TIP3 H115679 2.190 1.106 2.531 -0.9732 -0.6305 -0.8349 48260TIP3 H215680 2.191 1.237 2.455 -0.3242 0.0619 0.3311 48261TIP3 OH215681 3.162 2.823 4.424 0.0226 0.0972 -0.1158 48261TIP3 H115682 3.145 2.896 4.483 1.0917 -0.0959 0.4498 48261TIP3 H215683 3.147 2.860 4.336 -1.7549 0.3275 0.2448 48262TIP3 OH215684 10.845 1.086 0.636 0.3133 -0.4024 0.3870 48262TIP3 H115685 10.874 1.163 0.588 2.0106 -0.4386 1.2916 48262TIP3 H215686 10.797 1.120 0.711 0.8657 -0.2352 0.6631 48263TIP3 OH215687 8.701 4.592 12.183 0.2492 0.3605 -0.3113 48263TIP3 H115688 8.609 4.617 12.175 0.5576 2.5032 1.5506 48263TIP3 H215689 8.701 4.525 12.251 0.1720 1.7875 1.1679 48264TIP3 OH215690 2.200 10.452 5.508 -0.1142 -0.4837 0.2658 48264TIP3 H115691 2.263 10.515 5.545 -0.1720 -0.2528 -0.0302 48264TIP3 H215692 2.243 10.367 5.520 -0.9992 -0.6743 2.7676 48265TIP3 OH215693 5.680 5.297 0.515 0.2060 0.5265 0.2019 48265TIP3 H115694 5.590 5.312 0.488 0.0204 -1.3868 -0.3790 48265TIP3 H215695 5.719 5.384 0.518 -1.5907 1.3695 0.2814 48266TIP3 OH215696 1.640 10.501 2.789 0.3463 -0.5016 -0.4785 48266TIP3 H115697 1.717 10.444 2.787 0.9877 0.2062 1.4299 48266TIP3 H215698 1.606 10.491 2.879 -0.6089 0.7172 -0.6763 48267TIP3 OH215699 10.327 10.634 0.967 -0.0972 0.2027 0.3827 48267TIP3 H115700 10.257 10.602 1.025 -1.6157 0.6821 -1.1062 48267TIP3 H215701 10.295 10.718 0.935 1.3498 0.6039 -0.0824 48268TIP3 OH215702 4.874 0.748 12.819 -0.5734 -0.4163 -0.0727 48268TIP3 H115703 4.946 0.713 12.870 -1.1197 0.3267 1.2764 48268TIP3 H215704 4.892 0.722 12.729 1.5239 0.0098 0.1883 48269TIP3 OH215705 11.689 4.983 2.849 -0.6105 0.4483 -0.1964 48269TIP3 H115706 11.672 4.919 2.919 -0.4230 0.9791 0.3457 48269TIP3 H215707 11.784 4.982 2.838 -0.6491 0.2875 -0.5238 48270TIP3 OH215708 8.349 9.894 1.303 -0.4913 0.7178 -0.0842 48270TIP3 H115709 8.429 9.929 1.262 -0.6679 0.4152 -0.6980 48270TIP3 H215710 8.358 9.917 1.395 0.5040 0.3371 -0.0705 48271TIP3 OH215711 9.382 4.265 3.285 0.3571 0.4455 0.1580 48271TIP3 H115712 9.425 4.189 3.324 -1.2859 -0.6844 -0.1382 48271TIP3 H215713 9.317 4.292 3.349 -0.2979 0.4767 -0.5092 48272TIP3 OH215714 5.341 11.489 12.864 0.3243 0.0063 0.6184 48272TIP3 H115715 5.248 11.466 12.874 -0.7088 3.2882 -0.2293 48272TIP3 H215716 5.360 11.545 12.939 1.0976 0.7537 -0.1108 48273TIP3 OH215717 7.824 10.406 13.540 0.1331 0.2883 -0.3015 48273TIP3 H115718 7.833 10.339 13.608 -0.6134 1.2712 0.8074 48273TIP3 H215719 7.763 10.367 13.477 -0.1765 -0.1402 0.2495 48274TIP3 OH215720 1.791 8.059 9.124 0.5136 0.4342 0.0882 48274TIP3 H115721 1.871 8.058 9.177 0.2816 1.6548 0.4847 48274TIP3 H215722 1.794 8.143 9.079 -0.6906 0.6107 0.3140 48275TIP3 OH215723 5.576 10.402 13.761 0.2860 -0.0243 -0.2396 48275TIP3 H115724 5.569 10.389 13.856 -1.6704 1.3934 -0.1190 48275TIP3 H215725 5.639 10.473 13.751 -1.7321 2.0012 0.3172 48276TIP3 OH215726 3.401 3.078 12.238 0.0747 -0.1026 0.3716 48276TIP3 H115727 3.368 3.146 12.296 -0.4460 -0.4495 0.4997 48276TIP3 H215728 3.459 3.025 12.293 -0.0336 -0.1432 0.4483 48277TIP3 OH215729 3.485 2.702 11.230 0.4822 0.3060 -0.1856 48277TIP3 H115730 3.447 2.619 11.260 2.7275 0.1050 2.5258 48277TIP3 H215731 3.533 2.678 11.151 0.7691 -0.9354 0.3368 48278TIP3 OH215732 2.169 6.347 1.855 0.0838 0.3302 0.7199 48278TIP3 H115733 2.200 6.437 1.851 -1.8953 1.0820 1.5959 48278TIP3 H215734 2.234 6.298 1.803 0.0455 2.5435 -1.6179 48279TIP3 OH215735 4.594 11.992 13.363 -0.3276 0.3978 0.3374 48279TIP3 H115736 4.536 12.063 13.392 -0.3676 1.4562 -2.0291 48279TIP3 H215737 4.678 12.011 13.404 -0.8105 0.7674 1.1717 48280TIP3 OH215738 1.562 3.198 4.287 0.5000 -0.6406 -0.1049 48280TIP3 H115739 1.474 3.222 4.257 0.2839 -0.1218 0.9053 48280TIP3 H215740 1.547 3.136 4.358 0.9086 0.2310 0.7609 48281TIP3 OH215741 7.186 7.401 13.207 0.4187 0.1283 0.0205 48281TIP3 H115742 7.188 7.342 13.282 -0.7434 1.4005 1.1079 48281TIP3 H215743 7.276 7.401 13.174 0.6828 -1.3694 0.6539 48282TIP3 OH215744 5.913 11.120 1.543 -0.1161 0.1956 0.0757 48282TIP3 H115745 5.872 11.074 1.616 0.3312 -2.0525 -0.9998 48282TIP3 H215746 5.870 11.085 1.465 1.3403 0.4472 -0.8946 48283TIP3 OH215747 11.710 3.540 6.380 0.0111 -0.9073 -0.1744 48283TIP3 H115748 11.699 3.620 6.329 0.3284 0.4619 1.7795 48283TIP3 H215749 11.804 3.536 6.398 -0.2404 -0.6059 1.3734 48284TIP3 OH215750 0.287 9.225 11.881 0.0894 -0.2371 -0.6149 48284TIP3 H115751 0.265 9.137 11.909 -0.5562 -0.3167 -1.3475 48284TIP3 H215752 0.205 9.262 11.849 0.4378 0.4776 -0.7102 48285TIP3 OH215753 5.147 0.982 2.817 0.0354 -0.2560 0.4655 48285TIP3 H115754 5.224 1.032 2.847 0.6971 -1.2757 0.4957 48285TIP3 H215755 5.170 0.891 2.832 -0.1201 -0.7479 -1.9585 48286TIP3 OH215756 5.588 10.611 9.648 -0.3302 0.0280 -0.0875 48286TIP3 H115757 5.615 10.597 9.739 -0.2035 -0.7200 -0.2348 48286TIP3 H215758 5.657 10.569 9.597 0.0906 1.2516 -0.5623 48287TIP3 OH215759 4.731 5.316 4.112 -0.5351 0.7197 -0.2563 48287TIP3 H115760 4.740 5.410 4.098 -1.1655 0.7648 -0.3952 48287TIP3 H215761 4.638 5.304 4.135 -0.4654 0.1324 -0.2689 48288TIP3 OH215762 1.454 5.780 11.843 0.2441 -0.3922 -0.2390 48288TIP3 H115763 1.464 5.704 11.899 -4.1542 -1.5218 -0.6350 48288TIP3 H215764 1.504 5.758 11.764 1.0431 -1.7295 0.5948 48289TIP3 OH215765 10.991 3.055 14.021 -0.1294 -0.6829 0.5367 48289TIP3 H115766 11.009 3.125 14.084 -1.3143 2.1398 -1.9788 48289TIP3 H215767 11.054 2.987 14.042 1.5990 1.4181 2.7776 48290TIP3 OH215768 5.314 9.693 11.542 0.2143 -0.0424 -0.0274 48290TIP3 H115769 5.289 9.785 11.535 0.3425 0.0865 1.0206 48290TIP3 H215770 5.233 9.647 11.563 -0.1303 -0.3915 -1.9724 48291TIP3 OH215771 11.551 5.575 11.046 0.4237 0.5322 -0.2566 48291TIP3 H115772 11.550 5.614 11.134 0.0866 0.3088 -0.1635 48291TIP3 H215773 11.625 5.514 11.049 0.9450 1.1363 -0.3950 48292TIP3 OH215774 3.579 0.239 14.513 -0.0292 -0.3813 -0.0979 48292TIP3 H115775 3.533 0.322 14.498 1.4187 0.5588 0.4301 48292TIP3 H215776 3.525 0.173 14.468 -0.7904 0.9465 -1.2189 48293TIP3 OH215777 4.997 5.926 5.710 0.0831 0.0949 0.3528 48293TIP3 H115778 5.066 5.981 5.674 0.2204 0.0667 0.5665 48293TIP3 H215779 4.966 5.973 5.787 1.8708 -1.2155 1.9856 48294TIP3 OH215780 0.729 8.083 3.119 -0.3155 -0.0622 -0.3807 48294TIP3 H115781 0.640 8.069 3.150 0.0431 -0.1727 0.6154 48294TIP3 H215782 0.744 8.013 3.055 -1.2124 0.4430 -1.1744 48295TIP3 OH215783 10.739 4.251 9.558 0.3327 -0.3401 0.4612 48295TIP3 H115784 10.734 4.336 9.602 -0.3927 0.5925 -1.3175 48295TIP3 H215785 10.667 4.200 9.596 -0.0938 0.3381 0.5802 48296TIP3 OH215786 1.458 9.660 0.560 -0.0363 -0.1238 -0.3082 48296TIP3 H115787 1.518 9.646 0.633 -0.5204 0.9235 0.3107 48296TIP3 H215788 1.485 9.743 0.522 -0.1556 -0.3795 -0.9733 48297TIP3 OH215789 8.839 1.859 14.021 -0.3563 0.0094 0.1945 48297TIP3 H115790 8.863 1.951 14.014 -1.1513 0.2062 -0.0646 48297TIP3 H215791 8.891 1.814 13.954 0.5393 0.1531 0.7695 48298TIP3 OH215792 7.574 1.792 4.762 -0.0280 -0.3330 -0.3985 48298TIP3 H115793 7.486 1.762 4.738 -1.1321 0.9706 1.7709 48298TIP3 H215794 7.598 1.738 4.837 0.9017 -0.4385 -0.7632 48299TIP3 OH215795 2.128 9.648 9.771 -0.4771 0.6559 0.5466 48299TIP3 H115796 2.205 9.618 9.819 -1.3301 -0.9449 0.9923 48299TIP3 H215797 2.070 9.683 9.839 -0.8069 0.3655 0.4142 48300TIP3 OH215798 10.381 2.595 11.079 -0.1133 -0.2746 -0.0997 48300TIP3 H115799 10.384 2.577 11.173 1.0985 -1.4579 -0.3333 48300TIP3 H215800 10.385 2.690 11.073 0.6682 -0.2081 1.0327 48301TIP3 OH215801 8.475 10.069 3.696 -0.3604 -0.4154 0.7192 48301TIP3 H115802 8.390 10.040 3.661 -0.7184 0.7929 0.5698 48301TIP3 H215803 8.508 10.131 3.632 0.3814 -0.4352 1.0695 48302TIP3 OH215804 9.145 6.788 10.541 -0.0880 0.3520 0.3346 48302TIP3 H115805 9.216 6.852 10.532 -0.0979 0.0755 -2.6678 48302TIP3 H215806 9.101 6.813 10.622 -1.1272 5.2909 -1.4020 48303TIP3 OH215807 2.110 0.677 1.357 0.1653 0.0185 -0.2731 48303TIP3 H115808 2.140 0.766 1.339 4.2331 -0.9111 0.9951 48303TIP3 H215809 2.086 0.678 1.449 0.1085 -0.1863 -0.2866 48304TIP3 OH215810 1.620 11.962 12.891 0.4298 0.1900 0.3195 48304TIP3 H115811 1.541 11.948 12.944 -0.1792 0.4017 -0.5064 48304TIP3 H215812 1.592 12.023 12.823 2.0089 2.4686 1.5908 48305TIP3 OH215813 0.338 9.073 11.656 -0.4665 -0.0838 -0.2505 48305TIP3 H115814 0.314 9.109 11.741 -0.1513 0.3282 -0.3275 48305TIP3 H215815 0.424 9.111 11.638 -0.8938 0.5100 -1.1254 48306TIP3 OH215816 4.899 5.246 15.413 0.5830 0.0026 -0.1173 48306TIP3 H115817 4.830 5.206 0.005 0.2219 0.8466 0.0593 48306TIP3 H215818 4.980 5.212 15.450 0.3616 1.0467 1.3893 48307TIP3 OH215819 2.904 3.096 2.447 0.1390 -0.3087 0.7890 48307TIP3 H115820 2.957 3.050 2.512 1.4818 0.0485 -0.0131 48307TIP3 H215821 2.815 3.065 2.463 0.4803 -0.5017 2.5408 48308TIP3 OH215822 4.441 3.511 13.713 0.6116 -0.1984 0.0942 48308TIP3 H115823 4.526 3.532 13.752 -0.3833 -0.2055 2.4376 48308TIP3 H215824 4.384 3.582 13.741 -0.6225 -1.2409 0.3320 48309TIP3 OH215825 2.023 9.098 10.432 0.0431 -0.0423 0.0833 48309TIP3 H115826 2.045 9.064 10.518 1.8218 -0.5349 -0.5029 48309TIP3 H215827 1.967 9.032 10.392 0.4272 -0.5263 0.3353 48310TIP3 OH215828 2.932 3.673 12.796 -0.6655 -0.6211 -0.1348 48310TIP3 H115829 2.944 3.595 12.850 -2.4389 -1.5707 -1.0159 48310TIP3 H215830 3.016 3.686 12.753 0.6316 -0.1721 2.3298 48311TIP3 OH215831 4.681 1.274 10.814 0.8485 -0.2845 0.0058 48311TIP3 H115832 4.592 1.307 10.802 1.4661 1.0322 -1.2074 48311TIP3 H215833 4.711 1.315 10.895 0.8993 0.5414 -0.4251 48312TIP3 OH215834 7.213 1.798 15.043 0.4333 0.4347 0.0861 48312TIP3 H115835 7.189 1.787 15.135 1.2075 -0.8934 0.1478 48312TIP3 H215836 7.155 1.740 14.995 0.5913 0.4935 -0.1800 48313TIP3 OH215837 10.311 0.833 15.116 -0.0547 -0.1719 0.1674 48313TIP3 H115838 10.397 0.796 15.136 -0.3395 -1.2251 -0.4837 48313TIP3 H215839 10.328 0.900 15.049 0.1487 -1.1803 -0.8216 48314TIP3 OH215840 11.310 10.231 4.867 -0.3308 -0.1630 -0.2102 48314TIP3 H115841 11.221 10.236 4.901 0.0144 -0.1945 0.7235 48314TIP3 H215842 11.336 10.140 4.879 -0.2048 -0.1785 -0.5748 48315TIP3 OH215843 4.241 11.676 5.143 -0.6477 0.1520 0.1515 48315TIP3 H115844 4.197 11.697 5.060 -0.2082 -1.4218 -0.5186 48315TIP3 H215845 4.211 11.744 5.203 -2.3485 0.3532 -0.8333 48316TIP3 OH215846 10.729 12.033 2.159 -0.5230 -0.2677 0.2595 48316TIP3 H115847 10.794 12.104 2.157 -2.1023 1.2828 1.2145 48316TIP3 H215848 10.689 12.035 2.072 -0.8969 0.3435 0.4435 48317TIP3 OH215849 0.528 1.496 14.935 -0.0292 0.4268 0.2744 48317TIP3 H115850 0.517 1.496 15.030 0.6565 -0.4080 0.3721 48317TIP3 H215851 0.619 1.524 14.921 -0.1137 0.5127 -0.1328 48318TIP3 OH215852 11.925 8.796 4.036 0.3158 0.2427 -0.0235 48318TIP3 H115853 11.886 8.855 4.100 2.3716 2.2807 -0.5074 48318TIP3 H215854 11.858 8.786 3.968 -1.2118 -0.5085 1.5235 48319TIP3 OH215855 7.996 3.572 13.482 0.5290 -0.4613 0.3718 48319TIP3 H115856 8.042 3.640 13.432 -0.9924 -0.2090 -0.7439 48319TIP3 H215857 8.063 3.535 13.540 1.7280 1.0021 -0.0276 48320TIP3 OH215858 3.490 6.242 0.906 -0.4260 -0.2381 -0.1150 48320TIP3 H115859 3.527 6.162 0.944 1.6959 0.3913 -0.7429 48320TIP3 H215860 3.563 6.302 0.900 -1.6091 1.1681 -1.2730 48321TIP3 OH215861 4.610 10.987 1.494 0.5267 0.0376 0.3402 48321TIP3 H115862 4.539 10.922 1.496 2.9223 -2.7604 1.7939 48321TIP3 H215863 4.631 10.996 1.402 1.0319 -2.4424 0.1396 48322TIP3 OH215864 6.215 0.749 3.576 0.0189 -0.2695 0.2077 48322TIP3 H115865 6.305 0.735 3.548 -0.5650 -2.0499 -0.9895 48322TIP3 H215866 6.191 0.834 3.540 1.3010 0.3828 0.8419 48323TIP3 OH215867 1.555 6.594 13.164 0.2522 -0.0979 0.3053 48323TIP3 H115868 1.624 6.530 13.181 0.7487 0.8751 2.1978 48323TIP3 H215869 1.560 6.611 13.070 2.3350 -0.3543 0.3296 48324TIP3 OH215870 5.257 2.773 11.536 0.1093 -0.0653 -0.2578 48324TIP3 H115871 5.259 2.869 11.542 -0.5218 -0.1158 1.1534 48324TIP3 H215872 5.166 2.750 11.552 0.5165 -0.9648 0.9068 48325TIP3 OH215873 1.790 6.148 4.158 0.4735 0.4254 0.1033 48325TIP3 H115874 1.710 6.167 4.206 0.1924 1.3862 -0.6968 48325TIP3 H215875 1.841 6.093 4.216 -1.2165 -1.1166 0.2169 48326TIP3 OH215876 7.377 4.676 4.308 0.3135 0.4088 0.1675 48326TIP3 H115877 7.403 4.705 4.221 -3.4624 0.4925 -1.0982 48326TIP3 H215878 7.348 4.756 4.352 0.8782 0.1595 1.0253 48327TIP3 OH215879 2.874 10.548 4.911 -0.7675 -0.1958 -0.0679 48327TIP3 H115880 2.861 10.588 4.998 0.9972 -0.2996 0.2678 48327TIP3 H215881 2.858 10.620 4.850 0.8141 0.6812 0.4776 48328TIP3 OH215882 9.231 0.902 15.248 -0.3374 -0.0933 0.2621 48328TIP3 H115883 9.322 0.892 15.277 -0.4303 -2.0958 0.0495 48328TIP3 H215884 9.223 0.839 15.176 -1.7318 0.4982 -0.1209 48329TIP3 OH215885 0.124 5.256 10.865 0.0751 -0.3123 -0.2108 48329TIP3 H115886 0.074 5.307 10.928 0.0295 -0.1061 -0.4127 48329TIP3 H215887 0.076 5.173 10.858 -0.6457 0.1511 -0.9340 48330TIP3 OH215888 4.117 2.322 10.556 -0.0313 -0.4422 -0.2980 48330TIP3 H115889 4.146 2.370 10.479 0.5241 -1.6525 -0.8755 48330TIP3 H215890 4.176 2.247 10.561 1.4533 0.7717 2.6481 48331TIP3 OH215891 11.466 5.108 4.512 -0.0212 0.6838 0.8460 48331TIP3 H115892 11.541 5.048 4.516 -0.4863 -0.3099 -2.4952 48331TIP3 H215893 11.392 5.051 4.494 -0.6481 2.0935 -1.3947 48332TIP3 OH215894 6.585 0.746 10.335 -0.3060 0.0836 0.1317 48332TIP3 H115895 6.491 0.745 10.356 0.1173 -1.3132 2.2943 48332TIP3 H215896 6.616 0.660 10.363 1.0673 -0.7817 -3.5684 48333TIP3 OH215897 0.867 0.156 14.371 0.0124 -0.0366 0.5291 48333TIP3 H115898 0.890 0.198 14.288 -0.4845 1.1709 0.9748 48333TIP3 H215899 0.774 0.175 14.382 0.0830 -0.1512 1.3774 48334TIP3 OH215900 3.250 3.176 5.140 -0.2158 -0.1033 0.3389 48334TIP3 H115901 3.179 3.114 5.126 -0.0832 -0.4502 1.1498 48334TIP3 H215902 3.207 3.261 5.145 -0.6761 -0.4039 1.6927 48335TIP3 OH215903 10.119 9.157 2.901 0.0412 -0.3303 -0.1739 48335TIP3 H115904 10.181 9.226 2.924 -0.8579 0.4226 0.0579 48335TIP3 H215905 10.168 9.076 2.912 1.3500 0.2961 -1.1747 48336TIP3 OH215906 9.506 10.517 2.779 0.0894 0.1514 0.2066 48336TIP3 H115907 9.561 10.594 2.759 1.1692 -0.1312 1.8191 48336TIP3 H215908 9.563 10.442 2.761 -1.0626 -0.3137 -1.6432 48337TIP3 OH215909 3.110 0.214 13.540 -0.4781 0.8549 0.4259 48337TIP3 H115910 3.099 0.125 13.572 0.6219 1.0422 1.4133 48337TIP3 H215911 3.084 0.269 13.614 -0.0054 1.3280 0.2459 48338TIP3 OH215912 10.098 12.101 3.811 0.4544 -0.1583 0.1290 48338TIP3 H115913 10.142 0.019 3.737 -1.8780 -0.2918 -1.4575 48338TIP3 H215914 10.094 12.008 3.787 -1.3529 -0.0308 -0.2294 48339TIP3 OH215915 11.763 11.503 0.548 0.1546 0.1415 0.2128 48339TIP3 H115916 11.700 11.499 0.476 0.9340 0.8918 -0.5313 48339TIP3 H215917 11.733 11.436 0.610 0.5311 -1.8345 -1.6465 48340TIP3 OH215918 11.700 5.764 12.461 -0.5652 -0.5016 0.3042 48340TIP3 H115919 11.742 5.847 12.485 -0.1011 -0.7973 0.5218 48340TIP3 H215920 11.754 5.697 12.502 -1.8458 -0.8600 1.4793 48341TIP3 OH215921 7.036 10.007 3.237 -0.4570 -0.4526 -0.6377 48341TIP3 H115922 7.051 9.914 3.255 -2.4193 -0.6428 0.2034 48341TIP3 H215923 7.103 10.052 3.289 0.8186 -1.3662 -1.4151 48342TIP3 OH215924 1.742 11.733 14.773 0.3130 0.1838 -0.2434 48342TIP3 H115925 1.753 11.745 14.867 -0.3734 -2.3434 0.2153 48342TIP3 H215926 1.819 11.775 14.734 3.1887 -2.7433 1.7555 48343TIP3 OH215927 10.946 9.274 4.896 0.0254 0.5857 0.4737 48343TIP3 H115928 10.889 9.314 4.962 0.3195 0.3262 0.8916 48343TIP3 H215929 11.009 9.342 4.874 -1.2264 1.3385 -0.9763 48344TIP3 OH215930 6.622 6.625 4.732 -0.1909 -0.2570 0.4807 48344TIP3 H115931 6.527 6.619 4.719 -0.3747 2.5373 -0.0803 48344TIP3 H215932 6.633 6.645 4.824 -0.1775 -0.0636 0.4372 48345TIP3 OH215933 3.145 3.793 9.607 -0.4517 -0.4847 0.1785 48345TIP3 H115934 3.077 3.795 9.674 -0.7487 -1.0599 -0.1017 48345TIP3 H215935 3.115 3.729 9.543 -0.4188 0.4116 -0.7716 48346TIP3 OH215936 11.436 2.901 3.246 0.3950 0.0889 0.5268 48346TIP3 H115937 11.463 2.813 3.221 1.4704 -0.0802 2.1594 48346TIP3 H215938 11.417 2.945 3.162 2.1249 -0.9546 -0.4647 48347TIP3 OH215939 11.308 3.627 4.890 -0.1857 -0.4188 -0.0289 48347TIP3 H115940 11.271 3.556 4.942 1.3542 -1.0367 0.2598 48347TIP3 H215941 11.350 3.584 4.816 3.7634 -0.2414 1.8760 48348TIP3 OH215942 7.230 6.859 12.332 -0.0063 -0.0377 -0.2664 48348TIP3 H115943 7.277 6.785 12.371 1.4776 2.1586 2.5376 48348TIP3 H215944 7.173 6.891 12.402 0.1989 2.0921 -0.9997 48349TIP3 OH215945 3.180 1.910 14.060 -0.8137 -0.2581 0.2294 48349TIP3 H115946 3.098 1.938 14.100 0.1957 3.3602 0.1280 48349TIP3 H215947 3.180 1.953 13.975 -0.0152 -2.5717 -1.0341 48350TIP3 OH215948 1.712 3.264 12.911 0.1113 0.3757 0.9917 48350TIP3 H115949 1.622 3.244 12.938 0.8715 -1.9099 2.0164 48350TIP3 H215950 1.767 3.217 12.973 2.1416 3.6033 1.8453 48351TIP3 OH215951 1.465 4.134 0.863 0.0459 -0.1671 -0.1861 48351TIP3 H115952 1.500 4.045 0.860 -0.3357 -0.3288 0.1638 48351TIP3 H215953 1.379 4.128 0.823 -0.9031 -0.3969 1.7774 48352TIP3 OH215954 11.266 8.361 1.661 0.0423 0.6635 -0.3278 48352TIP3 H115955 11.195 8.301 1.638 1.2776 0.1553 -3.2230 48352TIP3 H215956 11.255 8.435 1.601 2.2199 0.3459 -1.1798 48353TIP3 OH215957 3.938 5.199 3.494 0.2893 0.1168 -0.4395 48353TIP3 H115958 3.879 5.269 3.523 -0.4219 -0.5073 -0.3597 48353TIP3 H215959 4.022 5.243 3.481 -0.2675 1.0899 -0.8715 48354TIP3 OH215960 11.116 8.666 1.094 0.0037 0.1087 0.8034 48354TIP3 H115961 11.050 8.686 1.028 -0.5112 -1.6283 0.7375 48354TIP3 H215962 11.068 8.664 1.177 0.6149 2.1068 1.2578 48355TIP3 OH215963 2.395 7.423 9.890 -0.0692 0.5798 -0.4651 48355TIP3 H115964 2.385 7.346 9.834 0.8418 0.6636 -0.7595 48355TIP3 H215965 2.326 7.483 9.860 -1.2922 -0.4015 0.2859 48356TIP3 OH215966 1.945 5.792 14.746 -0.2994 0.4045 -0.1050 48356TIP3 H115967 2.013 5.853 14.718 0.5913 0.7685 2.5127 48356TIP3 H215968 1.935 5.810 14.840 -3.1062 -0.5436 -0.1304 48357TIP3 OH215969 2.530 7.742 4.600 -0.0991 -0.1014 0.0265 48357TIP3 H115970 2.509 7.820 4.550 -1.1426 0.1990 0.8958 48357TIP3 H215971 2.550 7.774 4.688 -0.9606 -0.8405 0.5009 48358TIP3 OH215972 11.174 10.941 10.311 -0.3887 0.6747 0.1405 48358TIP3 H115973 11.170 10.876 10.241 0.0939 0.8356 -0.0422 48358TIP3 H215974 11.261 10.930 10.348 -0.6222 0.6305 0.6815 48359TIP3 OH215975 4.757 11.445 2.362 -0.6394 -0.3142 0.5116 48359TIP3 H115976 4.702 11.396 2.423 0.0194 -3.0844 -0.9479 48359TIP3 H215977 4.839 11.460 2.409 -1.1681 0.2652 1.2837 48360TIP3 OH215978 7.421 8.464 12.820 0.2463 -0.1190 -0.4504 48360TIP3 H115979 7.481 8.392 12.797 -0.2959 -0.1400 -1.8692 48360TIP3 H215980 7.392 8.443 12.909 1.7035 -0.5331 -0.0353 48361TIP3 OH215981 0.691 2.143 13.914 0.2598 0.4422 -0.4598 48361TIP3 H115982 0.785 2.147 13.927 0.1702 0.0970 0.3537 48361TIP3 H215983 0.656 2.120 14.000 -0.5738 0.6855 -0.7222 48362TIP3 OH215984 10.725 10.830 2.871 0.0860 -0.3401 0.7203 48362TIP3 H115985 10.810 10.792 2.851 -0.2506 -0.4225 -0.6511 48362TIP3 H215986 10.671 10.812 2.793 -1.0671 0.0367 1.4040 48363TIP3 OH215987 7.924 7.834 10.138 0.4079 0.1467 -0.0975 48363TIP3 H115988 7.869 7.778 10.193 0.5724 -0.1841 -0.2687 48363TIP3 H215989 7.984 7.876 10.199 -1.1714 1.8729 0.3393 48364TIP3 OH215990 10.463 4.775 15.062 -0.1585 -0.3500 0.0133 48364TIP3 H115991 10.549 4.795 15.099 0.5395 -0.1737 -1.6212 48364TIP3 H215992 10.401 4.818 15.121 0.9146 0.0889 0.8551 48365TIP3 OH215993 6.837 10.439 13.486 0.1884 -0.0508 0.4900 48365TIP3 H115994 6.856 10.358 13.534 0.3076 0.1269 0.7465 48365TIP3 H215995 6.887 10.431 13.405 -0.8978 -0.8567 -0.1301 48366TIP3 OH215996 0.086 10.161 0.388 0.2029 0.0425 -0.1867 48366TIP3 H115997 0.055 10.209 0.311 1.1739 -0.0421 -0.6380 48366TIP3 H215998 0.065 10.218 0.462 0.9584 0.9866 -0.6759 48367TIP3 OH215999 1.983 5.947 12.140 0.1078 -0.0211 -0.0524 48367TIP3 H116000 1.905 5.896 12.119 0.4636 -0.5816 -0.0483 48367TIP3 H216001 1.994 5.938 12.235 1.3341 -1.6906 -0.3001 48368TIP3 OH216002 5.175 2.439 4.725 0.3767 -0.1124 -0.1799 48368TIP3 H116003 5.178 2.509 4.660 0.8526 0.4648 0.4423 48368TIP3 H216004 5.085 2.439 4.757 0.4650 0.4852 0.0911 48369TIP3 OH216005 11.764 1.802 1.599 -0.0855 0.0836 -0.1219 48369TIP3 H116006 11.852 1.766 1.611 -0.7582 -1.3034 0.9576 48369TIP3 H216007 11.757 1.817 1.505 0.8243 -1.1164 -0.4135 48370TIP3 OH216008 9.373 10.326 14.359 0.2401 0.1398 0.2625 48370TIP3 H116009 9.436 10.273 14.408 0.0728 0.1013 0.4391 48370TIP3 H216010 9.319 10.262 14.313 0.0092 0.1504 0.5120 48371TIP3 OH216011 3.046 0.873 11.722 -0.6801 0.0325 0.3106 48371TIP3 H116012 3.031 0.781 11.701 0.0846 0.1823 -1.0027 48371TIP3 H216013 2.963 0.903 11.759 -1.9912 -0.3992 -2.0917 48372TIP3 OH216014 9.038 1.025 4.513 0.0166 0.5597 0.2227 48372TIP3 H116015 9.082 0.992 4.435 1.0690 -1.6559 1.6361 48372TIP3 H216016 8.949 1.043 4.485 0.2687 -0.5343 -1.4032 48373TIP3 OH216017 3.996 7.926 10.832 0.1456 0.4114 0.5645 48373TIP3 H116018 3.930 7.963 10.891 -0.7662 0.0552 -0.2172 48373TIP3 H216019 4.002 7.988 10.760 -1.0880 -0.7083 -0.5471 48374TIP3 OH216020 0.568 0.531 6.233 -0.1889 -0.0997 0.4592 48374TIP3 H116021 0.519 0.607 6.204 0.3774 -0.2179 -0.9013 48374TIP3 H216022 0.656 0.564 6.253 0.2695 -0.4533 -0.8074 48375TIP3 OH216023 10.632 10.213 1.118 0.0951 0.1532 0.3570 48375TIP3 H116024 10.667 10.240 1.033 -1.5124 -2.3064 -1.2305 48375TIP3 H216025 10.540 10.240 1.115 -1.0582 -3.3340 -0.5083 48376TIP3 OH216026 2.164 5.849 0.146 -0.4966 -1.0915 0.3261 48376TIP3 H116027 2.205 5.864 0.232 0.7443 -0.8803 -0.2696 48376TIP3 H216028 2.175 5.756 0.130 0.9578 -0.8381 -0.3777 48377TIP3 OH216029 5.805 2.688 3.308 0.1865 -0.6490 0.0118 48377TIP3 H116030 5.771 2.615 3.256 -0.8719 0.0988 -0.3548 48377TIP3 H216031 5.805 2.655 3.398 -0.5346 -1.0213 -0.1163 48378TIP3 OH216032 0.013 10.385 1.063 0.2331 0.1480 0.1498 48378TIP3 H116033 0.104 10.381 1.092 -0.5035 1.0310 2.8602 48378TIP3 H216034 12.100 10.300 1.088 0.2124 -0.0963 -0.6804 48379TIP3 OH216035 9.651 10.004 14.368 -0.4626 -0.5245 0.7025 48379TIP3 H116036 9.667 9.910 14.372 -3.0201 -1.0074 1.1702 48379TIP3 H216037 9.664 10.035 14.457 -0.5370 -0.5972 0.7374 48380TIP3 OH216038 5.470 1.425 14.016 0.1476 0.2293 -0.1701 48380TIP3 H116039 5.473 1.339 14.059 1.9262 -0.0616 -0.7611 48380TIP3 H216040 5.560 1.438 13.984 -0.3812 1.7858 -1.1210 48381TIP3 OH216041 7.310 12.062 3.116 0.2905 -0.0694 -0.3814 48381TIP3 H116042 7.377 12.110 3.068 0.6232 -0.9107 -0.7952 48381TIP3 H216043 7.339 11.971 3.113 -1.0397 -0.5092 -0.8675 48382TIP3 OH216044 11.878 0.510 4.953 -0.2746 -0.1674 0.1219 48382TIP3 H116045 11.792 0.478 4.980 -0.1595 -2.7200 -2.1290 48382TIP3 H216046 11.861 0.598 4.918 -2.3669 -1.2674 -1.8878 48383TIP3 OH216047 4.148 3.254 14.062 -0.5705 -0.2740 0.5283 48383TIP3 H116048 4.095 3.322 14.020 -0.6002 -0.0949 0.8473 48383TIP3 H216049 4.219 3.236 14.001 -2.4584 -2.4753 -1.1999 48384TIP3 OH216050 6.444 0.517 13.194 -0.1900 -0.1034 -0.2633 48384TIP3 H116051 6.536 0.494 13.179 -0.4275 -0.4419 -1.2233 48384TIP3 H216052 6.413 0.548 13.110 -0.9881 -0.0735 0.0375 48385TIP3 OH216053 3.398 5.309 15.169 -0.2528 -0.2269 0.0118 48385TIP3 H116054 3.421 5.401 15.158 -0.1760 -0.3460 -0.8692 48385TIP3 H216055 3.305 5.311 15.193 -0.2840 0.0739 -0.1273 48386TIP3 OH216056 7.141 2.393 9.002 0.0927 0.5679 0.2698 48386TIP3 H116057 7.093 2.418 8.923 0.2770 0.8918 0.2598 48386TIP3 H216058 7.193 2.470 9.024 1.2387 -0.0660 -0.1866 48387TIP3 OH216059 5.211 3.083 11.615 0.1720 0.0780 -0.4874 48387TIP3 H116060 5.229 3.147 11.546 -0.2679 0.2755 -0.4247 48387TIP3 H216061 5.267 3.109 11.688 -1.0387 1.2703 0.0627 48388TIP3 OH216062 1.833 11.413 0.556 -0.1759 -0.6494 -0.6506 48388TIP3 H116063 1.926 11.389 0.547 0.2305 0.0236 1.1311 48388TIP3 H216064 1.823 11.492 0.502 0.3960 -0.5157 -0.5696 48389TIP3 OH216065 7.068 0.709 15.202 -0.1099 0.0078 -0.0451 48389TIP3 H116066 7.022 0.692 15.284 2.0291 -0.8518 1.0751 48389TIP3 H216067 7.078 0.623 15.162 0.3041 0.2072 -0.3788 48390TIP3 OH216068 9.167 10.260 4.885 -0.1273 0.1965 1.0864 48390TIP3 H116069 9.189 10.353 4.885 -4.3335 1.4499 -0.7027 48390TIP3 H216070 9.250 10.215 4.873 1.8588 3.8437 -0.3885 48391TIP3 OH216071 11.782 9.557 13.059 -0.2824 0.4410 -0.2757 48391TIP3 H116072 11.801 9.466 13.079 -0.2598 0.5879 0.4155 48391TIP3 H216073 11.688 9.559 13.038 0.0986 -0.0340 -2.1647 48392TIP3 OH216074 10.620 2.237 14.090 0.8476 -0.1573 0.0239 48392TIP3 H116075 10.568 2.163 14.058 -0.1418 0.8431 -0.7523 48392TIP3 H216076 10.702 2.197 14.118 0.4820 -1.5110 -0.7075 48393TIP3 OH216077 3.731 3.681 10.569 -0.3007 -0.3887 -0.5655 48393TIP3 H116078 3.684 3.752 10.613 0.3506 -0.1399 -0.2524 48393TIP3 H216079 3.788 3.645 10.637 0.2641 -0.4087 -1.0451 48394TIP3 OH216080 11.206 10.081 0.570 0.0498 0.1574 -0.3626 48394TIP3 H116081 11.196 10.170 0.604 -0.7098 0.0926 -0.4020 48394TIP3 H216082 11.301 10.068 0.566 0.1804 0.2660 1.4973 48395TIP3 OH216083 5.963 4.569 10.510 -0.3348 -0.2972 -0.7786 48395TIP3 H116084 5.935 4.579 10.419 -1.1218 -0.0737 -0.5140 48395TIP3 H216085 5.883 4.580 10.562 0.3969 1.4180 0.0542 48396TIP3 OH216086 4.417 9.456 10.919 -0.3102 0.0809 0.9813 48396TIP3 H116087 4.360 9.529 10.892 -0.3140 0.2535 1.4482 48396TIP3 H216088 4.449 9.481 11.006 -0.1033 -0.3555 1.0340 48397TIP3 OH216089 9.394 7.193 11.506 -0.3118 0.3831 -0.2161 48397TIP3 H116090 9.357 7.134 11.572 2.7511 1.1647 2.4814 48397TIP3 H216091 9.326 7.257 11.490 -2.6184 -2.0844 -0.9449 48398TIP3 OH216092 2.209 6.143 14.920 -0.0621 -0.2994 -0.3146 48398TIP3 H116093 2.300 6.135 14.891 -0.5234 -0.4194 -1.8544 48398TIP3 H216094 2.182 6.054 14.942 0.3427 -0.1867 0.6623 48399TIP3 OH216095 3.751 3.021 2.779 0.3928 -0.1577 0.0044 48399TIP3 H116096 3.835 3.066 2.767 -0.3629 1.2226 -0.3917 48399TIP3 H216097 3.714 3.061 2.858 -0.6836 0.6030 -0.8472 48400TIP3 OH216098 3.576 9.591 1.387 -0.0350 0.0537 0.2157 48400TIP3 H116099 3.651 9.548 1.347 -0.4251 1.2348 -1.9356 48400TIP3 H216100 3.513 9.521 1.404 0.7396 -0.6712 0.1138 48401TIP3 OH216101 10.669 9.644 1.505 -0.4855 0.1284 -0.2083 48401TIP3 H116102 10.760 9.671 1.519 -0.7569 0.9361 0.0769 48401TIP3 H216103 10.655 9.573 1.567 -0.3512 0.6942 0.4771 48402TIP3 OH216104 7.267 8.557 10.475 -0.2619 0.5924 -0.4355 48402TIP3 H116105 7.340 8.615 10.453 -0.5853 1.4585 0.6639 48402TIP3 H216106 7.212 8.609 10.533 0.3892 -1.3926 2.1644 48403TIP3 OH216107 4.377 4.076 11.525 0.2086 0.1820 0.1072 48403TIP3 H116108 4.413 3.988 11.518 -0.1352 -0.1518 1.9594 48403TIP3 H216109 4.284 4.067 11.503 0.4007 0.2946 -0.7651 48404TIP3 OH216110 6.930 1.083 1.921 -0.1262 0.1562 0.2008 48404TIP3 H116111 7.017 1.122 1.911 0.1324 -0.5204 -0.1912 48404TIP3 H216112 6.921 1.024 1.846 0.3158 -2.1338 1.8844 48405TIP3 OH216113 6.886 2.402 15.096 -0.4019 -0.0228 0.4378 48405TIP3 H116114 6.926 2.483 15.065 1.7367 -0.9002 0.7042 48405TIP3 H216115 6.826 2.377 15.026 0.7873 0.5058 -0.8214 48406TIP3 OH216116 6.345 5.756 13.490 -0.1999 -0.7058 0.3861 48406TIP3 H116117 6.403 5.826 13.516 -2.7131 1.8658 -0.4108 48406TIP3 H216118 6.400 5.696 13.439 1.8536 1.1767 0.2733 48407TIP3 OH216119 7.597 4.191 13.647 0.4222 -0.1267 -0.0799 48407TIP3 H116120 7.543 4.158 13.718 -0.9442 0.2323 -0.8920 48407TIP3 H216121 7.584 4.286 13.649 -0.0102 -0.1427 -1.0542 48408TIP3 OH216122 6.391 1.219 3.124 -0.1488 -0.1316 -0.2051 48408TIP3 H116123 6.470 1.211 3.178 0.4323 -2.7828 -1.2921 48408TIP3 H216124 6.319 1.192 3.181 0.6030 -4.2342 -0.8563 48409TIP3 OH216125 11.841 3.009 9.921 0.5005 0.0212 0.0736 48409TIP3 H116126 11.791 2.994 10.002 0.2475 1.6866 0.2640 48409TIP3 H216127 11.780 2.988 9.851 -0.6548 2.3008 0.2988 48410TIP3 OH216128 10.484 6.500 3.158 -0.1072 -0.0704 -0.7648 48410TIP3 H116129 10.408 6.550 3.188 -1.4561 -2.6309 0.3697 48410TIP3 H216130 10.526 6.557 3.093 -0.1651 3.4729 1.9942 48411TIP3 OH216131 8.851 6.346 11.983 0.2592 0.3968 0.1532 48411TIP3 H116132 8.851 6.387 12.069 -1.1830 0.2989 0.2150 48411TIP3 H216133 8.885 6.258 11.999 1.3483 0.8355 0.3661 48412TIP3 OH216134 2.219 6.054 10.379 0.0314 0.3724 0.5252 48412TIP3 H116135 2.281 6.051 10.306 0.1257 -0.3288 0.6292 48412TIP3 H216136 2.145 6.001 10.350 -0.0693 0.3573 0.8124 48413TIP3 OH216137 3.540 7.514 2.657 -0.3529 -0.4940 -0.3719 48413TIP3 H116138 3.485 7.437 2.646 0.6383 -1.1415 -1.0326 48413TIP3 H216139 3.527 7.564 2.576 0.4501 -0.9469 -0.7951 48414TIP3 OH216140 2.541 10.829 12.873 -0.3242 0.1548 -0.0965 48414TIP3 H116141 2.491 10.889 12.929 2.0365 0.7425 1.5489 48414TIP3 H216142 2.610 10.884 12.834 0.5994 -1.0672 -0.2461 48415TIP3 OH216143 2.537 9.621 10.571 -0.0526 0.6641 -0.1220 48415TIP3 H116144 2.619 9.584 10.539 -0.2388 -0.1661 0.3248 48415TIP3 H216145 2.562 9.674 10.646 0.0639 0.2939 0.1032 48416TIP3 OH216146 9.070 10.146 10.902 -0.7050 -0.3583 -0.1312 48416TIP3 H116147 9.147 10.201 10.902 -0.8685 0.0319 -3.0400 48416TIP3 H216148 9.087 10.080 10.970 1.8059 0.1693 -0.1634 48417TIP3 OH216149 10.058 1.969 0.767 -0.3446 0.1403 0.3487 48417TIP3 H116150 10.015 1.917 0.835 -0.2468 0.4018 0.6155 48417TIP3 H216151 9.986 2.009 0.718 -0.6887 -3.8480 -2.8616 48418TIP3 OH216152 11.743 7.228 1.190 0.2934 0.6726 0.0077 48418TIP3 H116153 11.773 7.289 1.122 -0.5544 0.7443 -0.3119 48418TIP3 H216154 11.717 7.150 1.142 2.1521 -0.2957 0.4858 48419TIP3 OH216155 0.016 4.122 6.044 0.0939 -0.5776 -0.3106 48419TIP3 H116156 12.109 4.045 5.998 0.7757 -1.0734 0.0555 48419TIP3 H216157 0.058 4.088 6.123 1.3013 0.0996 -0.6444 48420TIP3 OH216158 0.363 2.437 1.210 -0.7202 -0.0916 -0.5723 48420TIP3 H116159 0.276 2.419 1.245 -1.7532 0.9819 -2.4248 48420TIP3 H216160 0.384 2.525 1.239 0.5574 -0.9384 1.2826 48421TIP3 OH216161 3.208 8.607 15.303 -0.5138 0.2040 0.1272 48421TIP3 H116162 3.183 8.669 15.235 0.7473 0.9306 0.3075 48421TIP3 H216163 3.212 8.659 15.383 1.7756 0.1967 0.0616 48422TIP3 OH216164 10.769 11.196 9.398 0.0389 -0.2869 0.2209 48422TIP3 H116165 10.768 11.240 9.313 -0.8649 -0.4654 0.1198 48422TIP3 H216166 10.856 11.157 9.404 -0.3303 -1.4747 -1.2783 48423TIP3 OH216167 8.571 8.680 13.618 0.1707 0.2565 -0.4091 48423TIP3 H116168 8.562 8.665 13.712 0.4545 -0.0528 -0.4321 48423TIP3 H216169 8.662 8.705 13.606 0.0312 0.7012 -0.5493 48424TIP3 OH216170 1.208 2.822 11.265 0.0055 0.2444 -0.3191 48424TIP3 H116171 1.151 2.852 11.336 0.4385 -0.2221 0.2414 48424TIP3 H216172 1.296 2.852 11.290 0.0500 0.7018 -1.0228 48425TIP3 OH216173 0.471 1.229 6.258 0.2622 -0.2247 -0.1865 48425TIP3 H116174 0.454 1.323 6.266 0.4638 -0.0789 -1.3152 48425TIP3 H216175 0.545 1.223 6.197 -1.1694 -1.1819 -1.9328 48426TIP3 OH216176 5.750 5.251 0.142 0.1447 -0.3949 0.7246 48426TIP3 H116177 5.756 5.346 0.138 -0.2597 -0.3037 1.9019 48426TIP3 H216178 5.840 5.221 0.137 0.1661 -0.1203 -2.3201 48427TIP3 OH216179 1.341 7.958 10.241 0.5914 -0.1923 0.4284 48427TIP3 H116180 1.270 7.947 10.304 -0.0763 1.2746 -0.0278 48427TIP3 H216181 1.328 7.887 10.178 0.5464 -0.9402 1.2694 48428TIP3 OH216182 11.940 10.548 2.090 -1.5838 -0.3369 -0.4776 48428TIP3 H116183 11.999 10.480 2.122 0.1882 0.5313 -1.7177 48428TIP3 H216184 11.875 10.559 2.160 -1.6870 -2.9659 -0.0802 48429TIP3 OH216185 0.048 6.325 0.773 -0.7721 0.3291 -0.1453 48429TIP3 H116186 0.074 6.237 0.802 -0.9335 0.5813 0.8060 48429TIP3 H216187 0.059 6.323 0.678 -0.8046 -0.7305 -0.1418 48430TIP3 OH216188 8.936 9.865 4.856 0.3581 -0.0275 0.2008 48430TIP3 H116189 9.005 9.879 4.790 0.6197 0.2636 0.5327 48430TIP3 H216190 8.894 9.784 4.829 0.4421 0.1068 -0.3482 48431TIP3 OH216191 7.493 3.103 1.318 -0.1037 -0.0040 -0.2481 48431TIP3 H116192 7.549 3.059 1.382 -1.1845 -2.5653 -0.9544 48431TIP3 H216193 7.500 3.196 1.340 1.5201 -0.5801 1.9777 48432TIP3 OH216194 0.079 4.459 13.605 -0.1718 -0.3165 -0.1471 48432TIP3 H116195 0.058 4.368 13.626 2.5068 -1.2570 -1.1242 48432TIP3 H216196 0.086 4.461 13.510 1.4641 0.4694 -0.0414 48433TIP3 OH216197 4.333 5.292 11.776 0.0588 0.2761 -0.1420 48433TIP3 H116198 4.380 5.358 11.724 -1.1050 -0.8293 -2.8102 48433TIP3 H216199 4.333 5.327 11.865 1.5014 2.7142 -0.9841 48434TIP3 OH216200 10.232 0.136 9.877 -0.1833 -0.1883 0.2770 48434TIP3 H116201 10.207 0.043 9.873 -0.3565 -0.2402 1.8955 48434TIP3 H216202 10.251 0.159 9.786 -0.4168 -1.7295 -0.2030 48435TIP3 OH216203 8.117 1.009 0.996 -0.1247 0.5329 0.4640 48435TIP3 H116204 8.209 1.032 1.009 0.4048 -2.2104 2.6360 48435TIP3 H216205 8.112 0.978 0.905 1.4060 -0.2977 0.6233 48436TIP3 OH216206 3.318 3.087 15.088 -0.4869 0.2018 -0.2005 48436TIP3 H116207 3.276 3.001 15.087 2.0906 -1.1524 -1.5543 48436TIP3 H216208 3.370 3.089 15.008 0.2132 2.7140 0.2203 48437TIP3 OH216209 3.550 8.664 10.324 -0.3374 -0.5464 0.5193 48437TIP3 H116210 3.566 8.574 10.297 2.8798 -0.0410 0.3288 48437TIP3 H216211 3.601 8.717 10.262 -0.9595 1.3072 1.5041 48438TIP3 OH216212 3.979 11.989 2.330 -0.4841 -0.3812 -0.6384 48438TIP3 H116213 3.992 12.036 2.248 0.9194 -0.2158 -0.3403 48438TIP3 H216214 3.893 11.948 2.320 -0.2717 -0.5174 -2.2686 48439TIP3 OH216215 12.050 5.456 11.730 -0.3625 0.2224 0.0152 48439TIP3 H116216 11.988 5.519 11.695 -2.3294 -1.3598 0.4311 48439TIP3 H216217 12.112 5.508 11.781 -0.5850 1.9939 -1.4483 48440TIP3 OH216218 2.991 1.190 13.650 -0.8151 0.1907 0.1708 48440TIP3 H116219 2.954 1.103 13.632 -1.0657 0.0900 1.0974 48440TIP3 H216220 2.965 1.208 13.740 0.5907 0.5468 0.5243 48441TIP3 OH216221 9.703 5.105 12.801 -0.2716 -0.0206 0.2369 48441TIP3 H116222 9.662 5.149 12.726 -0.9441 1.1751 1.2722 48441TIP3 H216223 9.629 5.070 12.851 0.1388 -0.3889 0.5942 48442TIP3 OH216224 2.038 4.079 0.892 0.0326 0.6166 0.1536 48442TIP3 H116225 1.961 4.087 0.948 -0.8746 -0.6715 -0.8550 48442TIP3 H216226 2.037 3.988 0.862 1.6942 0.7008 -0.2603 48443TIP3 OH216227 10.120 1.489 1.236 0.1014 -0.1356 -0.4929 48443TIP3 H116228 10.037 1.487 1.189 -0.6282 0.3735 0.7427 48443TIP3 H216229 10.172 1.419 1.196 -1.2207 -1.0138 -0.7303 48444TIP3 OH216230 1.568 7.706 1.321 -0.5734 0.1826 0.3337 48444TIP3 H116231 1.541 7.615 1.335 -0.1517 -0.3282 -1.8271 48444TIP3 H216232 1.663 7.704 1.328 -0.4629 0.1782 -0.9257 48445TIP3 OH216233 3.869 4.891 13.390 0.1610 -0.2068 -0.3182 48445TIP3 H116234 3.922 4.898 13.469 1.1430 4.1746 -1.1317 48445TIP3 H216235 3.780 4.875 13.422 0.7609 -0.0232 1.5607 48446TIP3 OH216236 5.768 10.166 14.496 0.0048 0.5908 -0.0395 48446TIP3 H116237 5.706 10.239 14.505 -0.1439 0.7094 -1.6716 48446TIP3 H216238 5.850 10.207 14.468 0.6854 0.3703 1.5470 48447TIP3 OH216239 0.683 11.269 12.260 -0.0980 -0.1114 0.1221 48447TIP3 H116240 0.676 11.216 12.181 2.2865 -1.6347 0.8298 48447TIP3 H216241 0.736 11.344 12.235 -0.1809 -0.0811 0.0402 48448TIP3 OH216242 2.061 8.988 1.470 0.7469 0.0632 -0.0816 48448TIP3 H116243 2.068 9.065 1.413 -1.5153 0.0372 -0.4587 48448TIP3 H216244 2.043 9.025 1.557 -0.2477 -0.0063 -0.2459 48449TIP3 OH216245 6.614 0.938 3.538 0.0896 0.3044 -0.2112 48449TIP3 H116246 6.700 0.930 3.496 -0.2255 -2.2623 -0.5618 48449TIP3 H216247 6.630 0.915 3.630 -0.1763 0.1016 -0.2139 48450TIP3 OH216248 1.678 4.733 10.110 -0.0239 -0.3198 0.0386 48450TIP3 H116249 1.744 4.798 10.134 0.0729 -0.6973 0.8346 48450TIP3 H216250 1.722 4.676 10.048 0.4058 -0.5627 0.5551 48451TIP3 OH216251 2.174 1.790 2.368 -0.0669 0.2867 -0.1701 48451TIP3 H116252 2.186 1.722 2.302 -1.4971 2.1470 -2.5133 48451TIP3 H216253 2.253 1.785 2.422 0.2359 -2.6273 -0.7125 48452TIP3 OH216254 2.531 1.865 15.309 0.4978 -0.4248 -0.5831 48452TIP3 H116255 2.616 1.836 15.277 0.5791 1.1692 -1.9848 48452TIP3 H216256 2.549 1.951 15.349 -0.0470 -1.2258 1.5323 48453TIP3 OH216257 8.496 11.398 3.846 -0.8617 -0.1079 0.2982 48453TIP3 H116258 8.423 11.339 3.865 -1.1855 0.1017 -0.2781 48453TIP3 H216259 8.574 11.342 3.851 -0.9630 -0.1717 1.7067 48454TIP3 OH216260 2.111 2.796 12.040 0.0050 -0.0719 0.1228 48454TIP3 H116261 2.023 2.784 12.004 0.1797 0.5955 -0.5788 48454TIP3 H216262 2.105 2.877 12.091 0.8376 1.5652 -2.2088 48455TIP3 OH216263 11.689 11.801 14.636 -0.4124 0.4761 0.1042 48455TIP3 H116264 11.753 11.869 14.616 -0.6063 0.7683 0.4747 48455TIP3 H216265 11.740 11.731 14.677 -0.0996 0.1010 -0.8913 48456TIP3 OH216266 0.167 11.095 0.065 0.4598 -0.1642 0.0721 48456TIP3 H116267 0.082 11.074 0.103 0.0300 -1.0112 -1.2991 48456TIP3 H216268 0.154 11.182 0.026 0.9106 0.7218 1.7867 48457TIP3 OH216269 6.666 8.493 12.529 -0.4157 0.4784 -0.0819 48457TIP3 H116270 6.660 8.399 12.551 0.3908 0.5468 0.4782 48457TIP3 H216271 6.735 8.526 12.587 1.8651 0.6798 -2.7311 48458TIP3 OH216272 1.304 4.657 1.419 0.3238 -0.4196 0.2195 48458TIP3 H116273 1.365 4.673 1.347 2.1699 0.4407 1.8698 48458TIP3 H216274 1.278 4.744 1.449 0.5605 -0.7157 1.3462 48459TIP3 OH216275 12.098 3.433 2.850 -0.7578 -0.2677 -0.3294 48459TIP3 H116276 12.095 3.386 2.934 0.2645 -0.5596 -0.4430 48459TIP3 H216277 0.019 3.373 2.790 1.1379 1.0392 -0.3116 48460TIP3 OH216278 10.842 2.162 0.134 -0.6415 0.0593 0.5216 48460TIP3 H116279 10.760 2.127 0.099 -0.9213 0.8344 0.4031 48460TIP3 H216280 10.881 2.210 0.060 0.3904 -1.0900 0.2818 48461TIP3 OH216281 11.959 11.044 1.853 -0.4772 0.4661 -0.5278 48461TIP3 H116282 12.045 11.005 1.833 -0.5371 0.5156 -0.8851 48461TIP3 H216283 11.904 11.020 1.778 -0.8054 0.3483 -0.2509 48462TIP3 OH216284 2.798 2.402 4.988 -0.3758 -0.0626 0.5845 48462TIP3 H116285 2.731 2.333 4.988 -0.2906 -0.1565 -0.4359 48462TIP3 H216286 2.834 2.400 5.077 -1.7791 0.0426 1.1781 48463TIP3 OH216287 4.310 0.758 12.853 -0.0077 -0.1836 0.2540 48463TIP3 H116288 4.218 0.748 12.876 -0.5115 0.7050 -1.2596 48463TIP3 H216289 4.332 0.847 12.881 -0.0369 0.1343 -0.6981 48464TIP3 OH216290 10.092 4.025 4.077 0.0309 0.3798 0.2532 48464TIP3 H116291 10.166 4.002 4.134 1.3675 0.8574 -1.2068 48464TIP3 H216292 10.097 4.121 4.069 0.4796 0.2461 -1.4013 48465TIP3 OH216293 5.504 3.139 1.827 0.3009 -0.1246 -0.1417 48465TIP3 H116294 5.529 3.227 1.800 -0.3299 0.7242 1.8259 48465TIP3 H216295 5.412 3.131 1.802 -0.7003 1.1895 2.7219 48466TIP3 OH216296 9.498 2.359 8.653 -0.3768 0.6838 0.6903 48466TIP3 H116297 9.536 2.351 8.566 -0.5447 0.4731 0.6349 48466TIP3 H216298 9.460 2.273 8.671 -2.5127 1.3832 -0.0603 48467TIP3 OH216299 0.241 6.784 3.224 0.1769 -0.0795 -0.1015 48467TIP3 H116300 0.186 6.854 3.258 0.5336 -0.2147 0.7930 48467TIP3 H216301 0.223 6.709 3.281 0.9298 -0.2602 -0.0830 48468TIP3 OH216302 8.651 5.299 5.179 0.1747 0.5496 0.2733 48468TIP3 H116303 8.561 5.325 5.197 -0.5550 -1.1675 -0.6672 48468TIP3 H216304 8.700 5.326 5.257 -1.0734 1.7888 0.6631 48469TIP3 OH216305 11.831 3.245 15.085 -0.6379 -0.2020 0.0461 48469TIP3 H116306 11.887 3.316 15.053 -1.1528 0.0377 -0.3418 48469TIP3 H216307 11.865 3.166 15.043 0.7893 -0.4250 1.5153 48470TIP3 OH216308 9.829 11.309 11.173 -0.3524 -0.2267 -0.1922 48470TIP3 H116309 9.828 11.302 11.078 -0.4554 0.9972 -0.3069 48470TIP3 H216310 9.868 11.395 11.190 -0.2735 -0.4549 0.8720 48471TIP3 OH216311 4.520 0.143 1.115 0.4097 0.6111 0.1409 48471TIP3 H116312 4.433 0.175 1.089 -0.4137 -1.6151 0.0091 48471TIP3 H216313 4.503 0.086 1.190 1.8613 0.7155 0.5806 48472TIP3 OH216314 4.101 1.427 12.368 0.0284 -0.2995 0.2383 48472TIP3 H116315 4.047 1.493 12.324 -1.3735 -1.4148 0.1976 48472TIP3 H216316 4.190 1.460 12.361 -0.6035 1.4293 -0.0364 48473TIP3 OH216317 10.737 5.202 2.030 -0.3525 0.0670 -0.2684 48473TIP3 H116318 10.650 5.218 1.994 0.2858 3.2695 -0.6623 48473TIP3 H216319 10.721 5.175 2.120 -1.7492 0.4919 -0.3666 48474TIP3 OH216320 10.345 8.614 0.425 -0.0440 -0.1062 0.0826 48474TIP3 H116321 10.275 8.622 0.490 -1.1719 -0.3469 -1.0499 48474TIP3 H216322 10.412 8.562 0.468 -1.3412 -1.4107 0.6307 48475TIP3 OH216323 2.346 0.695 3.453 -0.1844 0.2765 -0.4098 48475TIP3 H116324 2.365 0.657 3.367 0.2625 -0.0013 -0.1932 48475TIP3 H216325 2.275 0.641 3.488 1.3049 -1.1940 0.4331 48476TIP3 OH216326 1.828 8.246 5.763 0.9041 0.0201 -0.5723 48476TIP3 H116327 1.766 8.220 5.695 0.6910 -0.6464 -0.1255 48476TIP3 H216328 1.831 8.342 5.756 -1.5102 0.2468 0.5265 48477TIP3 OH216329 7.971 2.490 1.174 0.0901 -0.0130 0.4383 48477TIP3 H116330 7.998 2.564 1.229 -0.9719 -0.1907 1.2378 48477TIP3 H216331 8.052 2.457 1.137 0.6134 1.3987 0.2646 48478TIP3 OH216332 6.253 0.997 11.056 -0.6272 0.1149 -0.1501 48478TIP3 H116333 6.296 0.982 10.972 -1.5675 -0.2299 -0.5828 48478TIP3 H216334 6.172 0.947 11.051 -0.8856 0.4091 0.8152 48479TIP3 OH216335 4.643 2.705 5.284 0.3616 0.5442 -0.1065 48479TIP3 H116336 4.642 2.615 5.317 -1.9408 0.5092 -0.1352 48479TIP3 H216337 4.582 2.752 5.341 1.3534 2.0550 -0.2428 48480TIP3 OH216338 0.180 2.656 11.423 0.4173 -0.2270 -0.0692 48480TIP3 H116339 0.184 2.652 11.519 -0.1710 0.8662 0.0200 48480TIP3 H216340 0.128 2.734 11.405 0.1968 -0.6407 -1.2844 48481TIP3 OH216341 0.212 2.583 4.824 -0.2219 -0.4584 0.2488 48481TIP3 H116342 0.259 2.503 4.849 -0.3831 -0.2316 1.3433 48481TIP3 H216343 0.229 2.593 4.730 1.2148 -0.8505 0.4369 48482TIP3 OH216344 10.107 3.643 2.140 -0.0730 -0.2249 -0.1644 48482TIP3 H116345 10.020 3.683 2.138 0.7555 1.8463 1.6567 48482TIP3 H216346 10.102 3.577 2.208 -0.4206 -0.6550 -0.6022 48483TIP3 OH216347 10.269 9.566 11.446 -0.4297 0.1446 -0.7055 48483TIP3 H116348 10.303 9.498 11.388 -0.1442 -0.1581 -0.1968 48483TIP3 H216349 10.180 9.582 11.416 -0.6194 -0.7042 -0.6173 48484TIP3 OH216350 3.126 3.159 4.098 -0.0401 0.1384 0.3279 48484TIP3 H116351 3.212 3.184 4.131 -0.2745 -0.4214 1.4051 48484TIP3 H216352 3.081 3.242 4.083 0.7224 0.4388 -0.3828 48485TIP3 OH216353 2.886 10.372 4.406 -0.0358 -0.1597 0.0239 48485TIP3 H116354 2.927 10.364 4.492 -0.5715 -1.4328 0.1821 48485TIP3 H216355 2.864 10.465 4.399 -1.7090 -0.3076 2.0971 48486TIP3 OH216356 10.577 8.146 1.059 0.4968 -0.2993 -0.7680 48486TIP3 H116357 10.509 8.205 1.090 0.5131 -1.2191 1.1664 48486TIP3 H216358 10.557 8.133 0.966 -1.0927 0.5865 -0.5836 48487TIP3 OH216359 11.144 8.359 12.156 -0.4437 0.2045 -0.2478 48487TIP3 H116360 11.133 8.450 12.126 -1.6435 0.3799 0.6551 48487TIP3 H216361 11.085 8.309 12.099 -0.3508 0.0954 -0.2466 48488TIP3 OH216362 9.984 2.297 13.565 -0.4997 0.0943 0.0966 48488TIP3 H116363 10.062 2.242 13.565 0.4192 1.3505 -1.2673 48488TIP3 H216364 9.949 2.289 13.654 0.1109 -1.9310 0.2006 48489TIP3 OH216365 6.966 2.663 13.244 0.2058 -0.1652 0.0023 48489TIP3 H116366 6.976 2.685 13.152 -1.1821 1.9199 0.2790 48489TIP3 H216367 7.052 2.679 13.283 0.1962 1.2791 -0.5278 48490TIP3 OH216368 8.987 10.537 12.254 -0.0024 0.2953 0.1714 48490TIP3 H116369 8.988 10.519 12.160 -0.7535 0.6431 0.0888 48490TIP3 H216370 9.011 10.630 12.261 0.2805 0.2104 0.3404 48491TIP3 OH216371 9.686 8.334 1.926 -0.0943 -0.6129 -0.5919 48491TIP3 H116372 9.698 8.299 2.014 -0.8615 -1.2596 -0.7244 48491TIP3 H216373 9.596 8.308 1.903 0.0710 -0.3732 -1.5255 48492TIP3 OH216374 6.054 6.925 12.768 -0.1260 -0.0154 -0.6168 48492TIP3 H116375 6.092 6.846 12.730 1.2288 -0.3123 1.2057 48492TIP3 H216376 6.052 6.909 12.862 0.3545 2.1587 -0.1652 48493TIP3 OH216377 11.485 8.899 4.879 0.6054 0.6739 -0.1526 48493TIP3 H116378 11.510 8.977 4.928 -0.7234 1.3336 -0.4702 48493TIP3 H216379 11.401 8.922 4.839 -1.2612 -1.8370 1.9680 48494TIP3 OH216380 2.927 7.701 0.743 0.2929 0.1240 0.2779 48494TIP3 H116381 2.871 7.649 0.801 -0.6627 2.1498 1.2441 48494TIP3 H216382 2.870 7.769 0.708 1.6310 0.8755 -0.5304 48495TIP3 OH216383 4.494 5.235 1.757 -0.3190 0.2774 0.3233 48495TIP3 H116384 4.449 5.301 1.704 -1.8482 0.1749 1.4330 48495TIP3 H216385 4.548 5.286 1.818 -1.4371 0.5335 1.1259 48496TIP3 OH216386 10.828 1.725 3.703 0.3593 0.2831 -0.5908 48496TIP3 H116387 10.788 1.649 3.661 -0.6945 0.5053 -0.0437 48496TIP3 H216388 10.917 1.697 3.726 -0.5181 -1.3765 1.0650 48497TIP3 OH216389 2.037 0.111 5.185 -0.3872 -0.2233 -0.2136 48497TIP3 H116390 2.021 0.199 5.221 0.2677 -0.3224 0.3460 48497TIP3 H216391 1.969 0.099 5.120 -1.6235 -0.0343 1.0033 48498TIP3 OH216392 9.337 10.492 10.226 -0.2489 -0.0853 0.3590 48498TIP3 H116393 9.248 10.524 10.239 0.0260 0.7140 0.3162 48498TIP3 H216394 9.392 10.555 10.272 0.4251 0.4770 -1.1322 48499TIP3 OH216395 4.198 7.600 1.177 0.9075 0.6395 -0.2148 48499TIP3 H116396 4.166 7.529 1.233 -0.3664 1.5683 0.2668 48499TIP3 H216397 4.237 7.662 1.238 0.5819 1.1029 -0.4806 48500TIP3 OH216398 3.948 3.587 3.170 0.1519 -0.0178 0.0555 48500TIP3 H116399 3.993 3.591 3.086 -0.2502 -1.4700 -0.2657 48500TIP3 H216400 3.903 3.671 3.179 -0.8277 -0.3078 -1.7666 48501TIP3 OH216401 3.277 0.289 1.529 0.0736 0.4422 -0.0761 48501TIP3 H116402 3.333 0.367 1.523 0.0035 0.4494 -0.6882 48501TIP3 H216403 3.188 0.324 1.540 0.0578 0.4541 -0.2262 48502TIP3 OH216404 5.657 2.965 13.172 0.1843 0.6125 -0.2312 48502TIP3 H116405 5.729 2.938 13.229 -0.3556 2.0696 1.2229 48502TIP3 H216406 5.578 2.937 13.218 -0.2430 -1.0640 -1.8549 48503TIP3 OH216407 0.031 7.622 14.239 -0.5908 0.7022 -0.3566 48503TIP3 H116408 12.108 7.567 14.303 -1.3319 1.5344 -0.1628 48503TIP3 H216409 0.084 7.681 14.292 1.2424 -0.6393 -0.5786 48504TIP3 OH216410 1.184 6.357 5.899 0.2037 -0.5259 -0.3857 48504TIP3 H116411 1.106 6.313 5.864 -0.9501 -0.6370 2.0939 48504TIP3 H216412 1.148 6.428 5.952 1.8110 -0.3853 0.5546 48505TIP3 OH216413 0.988 1.420 5.259 0.0768 0.5589 -0.4907 48505TIP3 H116414 0.973 1.469 5.339 2.9660 0.4922 0.1663 48505TIP3 H216415 1.008 1.486 5.193 1.2653 0.4516 -0.2581 48506TIP3 OH216416 0.263 0.574 1.146 0.8413 -0.0058 0.4075 48506TIP3 H116417 0.214 0.522 1.209 0.4072 0.5081 0.5008 48506TIP3 H216418 0.217 0.559 1.063 0.3824 0.6436 0.5345 48507TIP3 OH216419 5.301 1.341 1.475 -0.4825 -0.0676 0.5102 48507TIP3 H116420 5.248 1.311 1.401 -0.8879 2.3294 -0.2563 48507TIP3 H216421 5.362 1.270 1.490 -0.1268 -0.5276 -2.4148 48508TIP3 OH216422 7.441 5.610 14.596 0.0499 0.0502 -0.3930 48508TIP3 H116423 7.375 5.563 14.647 -0.3572 0.0589 -0.9001 48508TIP3 H216424 7.506 5.543 14.572 -1.1662 -0.5642 -2.1762 48509TIP3 OH216425 8.955 1.698 11.784 0.0903 0.3375 -0.0357 48509TIP3 H116426 8.931 1.660 11.699 0.1840 1.6906 -0.7013 48509TIP3 H216427 8.928 1.790 11.777 -0.1537 0.4139 1.5129 48510TIP3 OH216428 2.139 3.043 0.716 -0.0260 0.2089 -0.3229 48510TIP3 H116429 2.138 3.131 0.753 -0.0709 0.3138 -0.5727 48510TIP3 H216430 2.223 3.006 0.744 0.1116 0.4269 -0.4415 48511TIP3 OH216431 7.836 11.370 2.090 -0.2757 -0.1607 0.1773 48511TIP3 H116432 7.768 11.437 2.082 1.0369 1.2750 0.5903 48511TIP3 H216433 7.803 11.311 2.158 -1.1502 0.4542 0.3063 48512TIP3 OH216434 2.856 2.658 14.190 0.2911 -0.3174 -0.3591 48512TIP3 H116435 2.799 2.691 14.260 0.8382 -2.6602 1.3186 48512TIP3 H216436 2.803 2.593 14.145 0.6022 -0.2143 -0.8873 48513TIP3 OH216437 8.906 0.821 13.664 -0.1396 0.9321 -0.3556 48513TIP3 H116438 8.984 0.856 13.706 0.0701 1.2133 -0.9735 48513TIP3 H216439 8.904 0.863 13.578 0.1215 -0.5832 -1.1326 48514TIP3 OH216440 1.338 5.646 6.825 0.2925 0.7492 0.2412 48514TIP3 H116441 1.330 5.592 6.746 1.5237 -1.0342 1.2842 48514TIP3 H216442 1.415 5.700 6.809 0.8341 0.0359 0.4135 48515TIP3 OH216443 9.172 10.301 12.607 -0.0566 -0.0770 -0.0962 48515TIP3 H116444 9.150 10.227 12.551 1.0214 0.7359 -1.6804 48515TIP3 H216445 9.095 10.315 12.661 -0.9126 -1.2820 -0.9667 48516TIP3 OH216446 4.123 10.772 3.172 0.1912 0.1121 -0.0189 48516TIP3 H116447 4.173 10.770 3.090 -0.9346 0.4950 -0.7486 48516TIP3 H216448 4.093 10.682 3.184 -0.6445 0.2699 -0.7125 48517TIP3 OH216449 8.925 2.757 10.239 0.6389 -0.0196 0.0223 48517TIP3 H116450 8.844 2.799 10.268 1.0253 -1.2109 3.3035 48517TIP3 H216451 8.912 2.664 10.259 1.7058 -0.7117 -2.2652 48518TIP3 OH216452 3.827 3.630 15.136 -0.2057 -0.1088 -0.3480 48518TIP3 H116453 3.733 3.647 15.124 -0.5363 -1.3905 0.2794 48518TIP3 H216454 3.840 3.632 15.230 0.0848 -1.3538 -0.3391 48519TIP3 OH216455 0.294 11.288 12.264 0.2534 -0.5362 0.0327 48519TIP3 H116456 0.206 11.323 12.247 1.0985 1.4781 -0.5419 48519TIP3 H216457 0.335 11.352 12.322 1.3886 -1.3718 0.1981 48520TIP3 OH216458 2.710 3.062 1.562 -0.2996 0.8694 0.3345 48520TIP3 H116459 2.672 2.978 1.586 0.6455 0.5355 0.7471 48520TIP3 H216460 2.658 3.093 1.487 -0.2169 -0.4215 -0.2782 48521TIP3 OH216461 1.708 10.728 1.253 -0.6460 0.3343 -0.7104 48521TIP3 H116462 1.614 10.718 1.239 -0.2238 -3.8204 -1.8728 48521TIP3 H216463 1.722 10.699 1.343 -0.3711 -0.4522 -0.9966 48522TIP3 OH216464 0.595 12.071 5.600 -0.3325 -0.4850 0.1679 48522TIP3 H116465 0.609 11.998 5.539 -1.5738 -1.0679 0.5382 48522TIP3 H216466 0.632 12.040 5.683 -0.5523 -0.5659 0.2378 48523TIP3 OH216467 1.810 10.148 4.438 0.0148 0.5350 -0.3352 48523TIP3 H116468 1.901 10.175 4.441 0.3316 -0.5692 0.7466 48523TIP3 H216469 1.775 10.173 4.523 -0.6524 0.7550 -0.6636 48524TIP3 OH216470 5.928 6.174 14.287 -0.0169 0.2952 0.0095 48524TIP3 H116471 5.910 6.141 14.199 -0.3261 -0.7439 0.4439 48524TIP3 H216472 6.013 6.217 14.280 -0.5278 1.1980 -1.0362 48525TIP3 OH216473 0.301 7.199 10.371 0.0729 -0.2945 0.8809 48525TIP3 H116474 0.256 7.181 10.288 -1.4069 -0.4555 1.6739 48525TIP3 H216475 0.373 7.257 10.347 0.6131 -1.5553 -0.7198 48526TIP3 OH216476 3.725 11.448 3.676 -0.0256 0.6068 -0.1357 48526TIP3 H116477 3.704 11.383 3.742 -0.6492 1.9176 1.0057 48526TIP3 H216478 3.749 11.397 3.599 -1.4495 -0.9711 0.4023 48527TIP3 OH216479 1.849 2.709 15.353 -0.4183 0.7864 0.1124 48527TIP3 H116480 1.933 2.675 15.323 -0.4991 1.4819 -0.9428 48527TIP3 H216481 1.786 2.642 15.328 -0.1051 -0.1225 1.6416 48528TIP3 OH216482 11.399 5.668 10.751 0.1106 0.0841 -0.0921 48528TIP3 H116483 11.471 5.714 10.708 1.0382 0.0493 1.3593 48528TIP3 H216484 11.373 5.726 10.823 -0.5265 -0.4333 0.1028 48529TIP3 OH216485 9.890 2.904 2.719 -0.0847 -0.3246 -0.2249 48529TIP3 H116486 9.840 2.842 2.772 -0.5135 0.7994 0.7315 48529TIP3 H216487 9.898 2.862 2.633 -1.1963 -1.2697 0.1166 48530TIP3 OH216488 9.921 9.377 0.139 -0.3338 -0.3930 0.3386 48530TIP3 H116489 9.885 9.295 0.172 -1.3703 0.4361 1.3823 48530TIP3 H216490 9.984 9.351 0.072 -2.0495 -1.9878 -0.7535 48531TIP3 OH216491 2.825 0.763 3.078 -0.1704 -0.7960 0.0190 48531TIP3 H116492 2.844 0.675 3.110 2.0121 -0.7610 -1.0046 48531TIP3 H216493 2.815 0.753 2.984 -0.7121 -0.0460 -0.0137 48532TIP3 OH216494 1.122 10.523 13.444 0.2441 0.3563 -0.1717 48532TIP3 H116495 1.039 10.491 13.479 -0.3147 1.5993 -0.3148 48532TIP3 H216496 1.132 10.610 13.481 3.0421 -0.8702 2.3586 48533TIP3 OH216497 9.783 9.773 4.252 0.1196 -0.8030 -0.4099 48533TIP3 H116498 9.859 9.745 4.201 -0.3289 -3.2371 0.1202 48533TIP3 H216499 9.714 9.711 4.228 -1.2451 0.3943 0.2798 48534TIP3 OH216500 7.483 9.764 10.896 0.0703 0.3062 0.1466 48534TIP3 H116501 7.552 9.770 10.830 0.4380 0.4955 0.5417 48534TIP3 H216502 7.511 9.693 10.954 -1.0178 -0.9043 -0.7664 48535TIP3 OH216503 11.972 3.053 0.506 0.2857 -0.1018 -0.0241 48535TIP3 H116504 12.037 2.987 0.529 0.0401 -0.0276 0.9405 48535TIP3 H216505 11.960 3.104 0.586 -2.8073 -1.6710 0.6731 48536TIP3 OH216506 10.255 10.148 0.939 -0.1279 0.0209 -0.3209 48536TIP3 H116507 10.292 10.191 1.016 -0.3830 0.1868 -0.2901 48536TIP3 H216508 10.265 10.211 0.868 -1.1859 0.4401 -0.1136 48537TIP3 OH216509 1.776 3.444 13.534 0.3276 -0.0366 -0.8289 48537TIP3 H116510 1.772 3.539 13.535 -1.5421 -0.0684 -1.7472 48537TIP3 H216511 1.700 3.417 13.484 0.2474 -2.0536 0.2668 48538TIP3 OH216512 11.704 2.539 15.246 -0.0203 -0.5695 -0.2849 48538TIP3 H116513 11.613 2.548 15.274 -0.0547 0.0941 -0.5913 48538TIP3 H216514 11.719 2.444 15.245 0.4862 -0.6674 3.4938 48539TIP3 OH216515 2.295 0.408 4.135 0.2193 -0.0207 -0.0314 48539TIP3 H116516 2.244 0.365 4.204 1.2516 0.9258 1.3817 48539TIP3 H216517 2.237 0.407 4.058 -1.6613 0.3783 1.2911 48540TIP3 OH216518 5.444 8.576 4.962 -0.1932 -0.2910 0.2006 48540TIP3 H116519 5.477 8.597 5.050 0.3362 2.4763 -0.5556 48540TIP3 H216520 5.523 8.566 4.909 -0.5054 0.2911 -0.3870 48541TIP3 OH216521 10.670 3.749 4.753 0.4825 0.3103 0.1833 48541TIP3 H116522 10.646 3.827 4.803 -0.7100 0.0686 0.0294 48541TIP3 H216523 10.665 3.677 4.817 -1.5802 -0.0796 -0.3399 48542TIP3 OH216524 10.870 4.801 2.718 0.2584 -0.1266 0.2234 48542TIP3 H116525 10.859 4.828 2.627 1.9917 0.7040 0.2113 48542TIP3 H216526 10.854 4.881 2.769 -1.3452 -0.7372 0.7199 48543TIP3 OH216527 7.032 9.842 13.205 0.4936 0.4963 -0.1973 48543TIP3 H116528 6.947 9.810 13.233 0.7772 0.3551 0.5286 48543TIP3 H216529 7.091 9.768 13.216 1.1070 1.1493 1.2762 48544TIP3 OH216530 0.903 9.398 4.594 -0.2843 0.1884 0.2839 48544TIP3 H116531 0.857 9.386 4.677 -0.8040 0.2565 0.0051 48544TIP3 H216532 0.995 9.408 4.619 0.3698 -4.5154 0.6141 48545TIP3 OH216533 10.457 4.165 3.992 0.1013 -0.5446 0.5674 48545TIP3 H116534 10.462 4.077 3.954 1.6292 0.8138 -2.6829 48545TIP3 H216535 10.364 4.188 3.986 -0.1110 -1.4324 0.2632 48546TIP3 OH216536 0.524 7.033 11.214 -0.0242 -0.5305 0.1412 48546TIP3 H116537 0.587 7.103 11.201 0.2962 -0.6638 0.9081 48546TIP3 H216538 0.571 6.953 11.191 0.1053 -0.6324 0.7332 48547TIP3 OH216539 3.132 1.708 14.558 0.0612 -0.3644 0.2270 48547TIP3 H116540 3.157 1.783 14.504 0.5477 -0.0125 0.9237 48547TIP3 H216541 3.087 1.747 14.634 -0.8841 -0.8712 -0.0592 48548TIP3 OH216542 3.730 2.346 3.763 0.5218 -0.3023 0.1948 48548TIP3 H116543 3.735 2.328 3.669 -1.4373 -0.5517 0.0966 48548TIP3 H216544 3.795 2.289 3.802 -0.6896 -2.4625 -0.7726 48549TIP3 OH216545 6.514 9.006 9.975 -0.1284 0.1589 0.2893 48549TIP3 H116546 6.588 9.060 9.948 1.6361 -1.8755 0.7801 48549TIP3 H216547 6.437 9.058 9.951 1.4127 2.3427 -0.3017 48550TIP3 OH216548 5.947 4.333 10.329 0.0474 0.1358 0.1956 48550TIP3 H116549 5.958 4.238 10.339 0.3939 0.3021 1.5586 48550TIP3 H216550 5.990 4.370 10.406 -2.6646 1.2677 1.2945 48551TIP3 OH216551 11.804 2.217 12.934 0.3098 -0.5776 -0.0805 48551TIP3 H116552 11.765 2.157 12.870 -1.2906 0.2492 0.0542 48551TIP3 H216553 11.751 2.205 13.013 -0.2310 1.1482 -0.1296 48552TIP3 OH216554 5.585 12.008 4.950 -0.1362 0.3851 -0.3121 48552TIP3 H116555 5.631 12.034 4.870 1.6923 -0.2960 0.4427 48552TIP3 H216556 5.654 11.972 5.006 -1.8580 -2.2989 0.2721 48553TIP3 OH216557 0.590 9.262 10.104 0.5418 -0.2056 0.1437 48553TIP3 H116558 0.652 9.193 10.083 -0.5409 -1.4455 0.9012 48553TIP3 H216559 0.644 9.342 10.108 1.7248 -0.8855 -1.2252 48554TIP3 OH216560 5.721 2.086 0.342 0.4173 0.4854 -0.1293 48554TIP3 H116561 5.637 2.039 0.350 0.8016 -0.2914 -0.5242 48554TIP3 H216562 5.785 2.017 0.324 1.2637 0.9969 0.8407 48555TIP3 OH216563 11.419 3.150 6.183 -0.3369 -0.1018 0.1778 48555TIP3 H116564 11.456 3.208 6.250 2.4795 -0.8714 -0.5707 48555TIP3 H216565 11.389 3.073 6.231 0.4007 -0.0657 0.7050 48556TIP3 OH216566 2.899 8.583 14.801 0.1048 -0.3165 -0.0782 48556TIP3 H116567 2.870 8.641 14.872 2.2815 1.4084 -0.4774 48556TIP3 H216568 2.992 8.603 14.791 -0.1497 -0.3292 -3.5996 48557TIP3 OH216569 2.512 7.864 10.599 -0.9213 0.2847 -0.3281 48557TIP3 H116570 2.498 7.828 10.686 0.7234 0.8630 0.2014 48557TIP3 H216571 2.426 7.858 10.557 -1.4427 -1.2109 0.8555 48558TIP3 OH216572 4.184 11.809 13.813 -0.1114 0.2794 -0.5928 48558TIP3 H116573 4.237 11.843 13.886 0.0342 -0.4439 -0.3520 48558TIP3 H216574 4.192 11.875 13.745 0.0125 0.8195 -0.0657 48559TIP3 OH216575 8.539 1.195 13.519 0.2641 -0.2671 -0.0651 48559TIP3 H116576 8.510 1.124 13.461 1.0728 -0.5070 -0.1950 48559TIP3 H216577 8.590 1.150 13.587 -0.8876 -0.0192 0.9939 48560TIP3 OH216578 5.975 0.434 4.916 -0.2012 0.2623 -0.2147 48560TIP3 H116579 6.022 0.351 4.925 0.2912 0.6083 0.5380 48560TIP3 H216580 6.011 0.474 4.837 0.6931 0.4572 0.2767 48561TIP3 OH216581 11.852 4.027 14.954 0.3199 1.1531 -0.4656 48561TIP3 H116582 11.939 4.028 14.992 0.5174 -0.1355 -0.8647 48561TIP3 H216583 11.801 4.084 15.012 1.2518 1.3777 0.1638 48562TIP3 OH216584 10.100 9.693 14.116 -0.4828 0.0435 -0.1077 48562TIP3 H116585 10.086 9.788 14.107 2.7033 0.6453 -0.0676 48562TIP3 H216586 10.074 9.657 14.031 -3.2575 0.6451 0.4002 48563TIP3 OH216587 5.077 9.178 13.751 -0.0973 0.0193 0.0071 48563TIP3 H116588 5.163 9.216 13.764 0.5794 -0.4664 -2.4932 48563TIP3 H216589 5.018 9.232 13.804 1.3505 2.1994 -0.4828 48564TIP3 OH216590 10.240 2.719 15.069 0.1917 -0.2129 0.0969 48564TIP3 H116591 10.213 2.655 15.135 -0.7699 -2.0323 -1.9459 48564TIP3 H216592 10.329 2.745 15.095 -0.2654 -0.6058 2.2322 48565TIP3 OH216593 1.121 10.032 2.332 -0.0195 0.2685 0.2238 48565TIP3 H116594 1.115 9.939 2.352 1.4582 0.0609 -0.1892 48565TIP3 H216595 1.096 10.076 2.413 -1.5855 -0.4390 0.1745 48566TIP3 OH216596 6.550 1.407 13.186 0.2393 0.1673 -0.0664 48566TIP3 H116597 6.531 1.319 13.155 -1.1077 0.6707 -0.7378 48566TIP3 H216598 6.632 1.430 13.143 -0.4829 0.0300 -1.5774 48567TIP3 OH216599 6.051 8.589 11.422 -0.3151 0.3121 -0.1481 48567TIP3 H116600 6.082 8.647 11.352 -0.6979 0.2906 -0.3412 48567TIP3 H216601 5.962 8.620 11.441 0.1039 0.8673 0.9445 48568TIP3 OH216602 2.577 2.475 5.348 -0.3061 -0.4837 0.3787 48568TIP3 H116603 2.608 2.423 5.422 0.2210 0.6866 1.0104 48568TIP3 H216604 2.482 2.477 5.358 -0.2171 -0.1289 1.1694 48569TIP3 OH216605 8.127 9.350 4.250 -0.1528 0.5686 -0.5006 48569TIP3 H116606 8.077 9.401 4.314 0.5030 0.1492 0.3528 48569TIP3 H216607 8.064 9.331 4.181 -0.7261 1.5027 -0.2577 48570TIP3 OH216608 0.088 2.141 1.514 -0.4527 0.2041 -0.6285 48570TIP3 H116609 12.116 2.138 1.507 -0.6628 -1.2921 1.7159 48570TIP3 H216610 0.109 2.080 1.585 2.1019 2.1697 0.4536 48571TIP3 OH216611 0.860 5.048 14.321 0.1992 0.5991 0.3687 48571TIP3 H116612 0.838 4.967 14.276 1.8859 -0.0047 0.5580 48571TIP3 H216613 0.942 5.077 14.279 1.1980 0.6121 2.2281 48572TIP3 OH216614 4.328 0.347 12.638 -0.0640 -0.8519 0.3679 48572TIP3 H116615 4.395 0.323 12.702 -0.1523 -0.3426 0.6561 48572TIP3 H216616 4.375 0.347 12.554 0.5383 0.3641 0.6689 48573TIP3 OH216617 0.508 1.135 13.987 0.5058 0.2890 -0.0283 48573TIP3 H116618 0.484 1.145 14.079 -1.7386 -0.2765 -0.4753 48573TIP3 H216619 0.431 1.167 13.939 1.2902 -0.1979 -1.6894 48574TIP3 OH216620 0.484 2.043 13.420 0.6386 0.0572 -0.2996 48574TIP3 H116621 0.496 2.073 13.510 2.9856 -2.0865 0.2299 48574TIP3 H216622 0.514 2.116 13.366 2.2545 0.2613 0.7944 48575TIP3 OH216623 4.081 5.329 0.473 -0.2741 -0.3624 0.4078 48575TIP3 H116624 4.063 5.419 0.497 -0.8320 -0.4251 0.2357 48575TIP3 H216625 4.153 5.334 0.410 -0.3690 -0.0327 0.3272 48576TIP3 OH216626 11.037 5.659 11.933 -0.2537 -0.6266 0.6860 48576TIP3 H116627 11.075 5.687 11.850 0.7100 -2.7793 0.3292 48576TIP3 H216628 11.041 5.737 11.989 2.8921 -0.1929 0.0202 48577TIP3 OH216629 8.140 11.440 10.366 0.1403 0.2231 -0.0373 48577TIP3 H116630 8.074 11.375 10.343 -0.0635 0.4571 -0.1202 48577TIP3 H216631 8.200 11.393 10.425 1.4322 -0.7762 -2.0431 48578TIP3 OH216632 1.140 2.221 3.780 -0.2709 1.0130 -0.2325 48578TIP3 H116633 1.144 2.174 3.864 -1.0452 0.5973 -0.4166 48578TIP3 H216634 1.165 2.311 3.802 2.5998 0.2779 -0.1122 48579TIP3 OH216635 10.257 5.034 3.876 0.0062 -0.5397 0.3517 48579TIP3 H116636 10.243 5.125 3.900 0.9442 -0.0273 -0.8916 48579TIP3 H216637 10.174 5.006 3.838 -0.0123 0.1013 -0.1040 48580TIP3 OH216638 2.832 8.642 15.403 0.1191 -0.5581 0.1775 48580TIP3 H116639 2.840 8.648 0.037 -0.7232 -1.1161 0.2948 48580TIP3 H216640 2.862 8.727 15.371 2.5778 -1.1277 0.7720 48581TIP3 OH216641 11.000 3.436 11.199 0.1610 0.0485 -0.6509 48581TIP3 H116642 11.046 3.511 11.235 -0.8062 -0.7979 2.6822 48581TIP3 H216643 11.070 3.379 11.167 1.0650 1.1146 -0.6424 48582TIP3 OH216644 4.998 8.528 0.734 0.6200 0.4015 -0.0868 48582TIP3 H116645 4.935 8.589 0.696 -0.4737 0.0897 1.1356 48582TIP3 H216646 5.059 8.583 0.783 0.3993 0.6072 -0.0415 48583TIP3 OH216647 4.034 6.013 13.267 -0.2335 0.5845 0.1501 48583TIP3 H116648 4.067 6.082 13.209 -0.9678 2.1280 1.4849 48583TIP3 H216649 4.002 5.945 13.208 0.0311 1.6175 -1.2319 48584TIP3 OH216650 2.931 0.048 4.920 -0.0489 0.0189 0.2026 48584TIP3 H116651 2.848 0.088 4.892 -0.3695 -1.5076 -1.2397 48584TIP3 H216652 2.993 0.120 4.922 -1.1014 0.9710 -0.0160 48585TIP3 OH216653 12.114 9.469 0.214 -0.2746 -0.0558 -0.0255 48585TIP3 H116654 12.085 9.496 0.301 0.0770 0.4367 -0.0557 48585TIP3 H216655 0.079 9.437 0.227 0.1990 1.0588 -0.3662 48586TIP3 OH216656 5.682 3.299 1.602 0.2521 -0.0404 0.6378 48586TIP3 H116657 5.756 3.357 1.583 0.0311 -0.6768 -2.8089 48586TIP3 H216658 5.606 3.356 1.602 0.2824 0.0251 -0.5154 48587TIP3 OH216659 1.285 7.421 5.602 0.4446 0.2682 -0.0364 48587TIP3 H116660 1.199 7.463 5.604 -0.6870 -1.8864 0.1424 48587TIP3 H216661 1.316 7.424 5.692 0.1039 0.2238 0.0838 48588TIP3 OH216662 2.154 5.624 3.723 0.4685 -0.8361 0.3213 48588TIP3 H116663 2.164 5.689 3.792 -1.9423 0.0754 -0.0965 48588TIP3 H216664 2.232 5.569 3.731 1.5598 0.8269 2.0278 48589TIP3 OH216665 9.749 11.807 12.900 0.2502 -0.0279 0.2551 48589TIP3 H116666 9.815 11.743 12.923 -1.7065 -2.6431 -0.9136 48589TIP3 H216667 9.750 11.810 12.804 -0.5632 0.7486 0.2469 48590TIP3 OH216668 8.254 10.908 4.673 -0.1471 0.1334 0.7424 48590TIP3 H116669 8.349 10.895 4.671 -0.2920 -1.0451 1.0926 48590TIP3 H216670 8.221 10.838 4.730 -1.0118 1.9105 2.5740 48591TIP3 OH216671 9.014 10.174 1.095 -0.0770 -0.3654 -0.5726 48591TIP3 H116672 8.980 10.223 1.020 -2.5543 -2.4183 -0.9522 48591TIP3 H216673 9.058 10.099 1.057 0.4877 -0.3445 0.0240 48592TIP3 OH216674 4.841 2.772 11.314 -0.5299 0.5225 0.2307 48592TIP3 H116675 4.867 2.706 11.251 -1.9714 1.2508 -1.1937 48592TIP3 H216676 4.839 2.854 11.264 -2.3589 1.0118 1.0187 48593TIP3 OH216677 3.360 8.429 13.955 0.5326 -0.4679 -0.5646 48593TIP3 H116678 3.299 8.491 13.914 -1.0009 -2.0962 -0.8851 48593TIP3 H216679 3.362 8.355 13.894 0.8107 -1.5376 0.7110 48594TIP3 OH216680 10.854 8.426 11.833 -0.2879 0.6606 0.4735 48594TIP3 H116681 10.900 8.354 11.874 1.3975 0.6063 -1.3457 48594TIP3 H216682 10.920 8.469 11.778 -1.9465 1.7885 -0.7487 48595TIP3 OH216683 4.457 7.667 5.241 0.1753 0.1194 -0.0357 48595TIP3 H116684 4.481 7.693 5.330 -0.6117 0.7750 -0.0041 48595TIP3 H216685 4.519 7.597 5.219 0.9588 0.5697 0.6859 48596TIP3 OH216686 3.776 6.150 11.289 -0.7397 0.9210 0.1253 48596TIP3 H116687 3.856 6.118 11.247 -1.6728 0.4154 -1.3217 48596TIP3 H216688 3.785 6.124 11.381 -0.2733 -1.1511 -0.4710 48597TIP3 OH216689 7.152 11.244 9.462 -0.0446 -0.1414 -0.7919 48597TIP3 H116690 7.106 11.184 9.402 0.5317 -1.0891 -0.3045 48597TIP3 H216691 7.152 11.198 9.546 0.9785 0.2641 -0.5641 48598TIP3 OH216692 7.886 1.322 4.810 0.1953 0.4118 -0.2438 48598TIP3 H116693 7.804 1.331 4.860 -0.4579 1.3011 -1.4092 48598TIP3 H216694 7.953 1.358 4.868 -0.1680 -0.6537 0.8742 48599TIP3 OH216695 4.152 9.311 13.608 -0.2846 -0.1362 0.4733 48599TIP3 H116696 4.199 9.373 13.552 -0.2215 0.1944 0.8818 48599TIP3 H216697 4.173 9.339 13.697 -0.1016 -0.8711 0.6630 48600TIP3 OH216698 2.019 3.871 4.213 -0.1350 0.0435 0.3125 48600TIP3 H116699 2.034 3.879 4.119 -0.8913 0.7990 0.2395 48600TIP3 H216700 1.962 3.945 4.234 0.1384 -0.0352 1.3911 48601TIP3 OH216701 0.166 10.879 5.750 1.0367 0.4671 -0.0863 48601TIP3 H116702 0.248 10.886 5.799 -0.0410 1.4044 1.6562 48601TIP3 H216703 0.098 10.910 5.810 -0.8806 -2.0321 -0.7774 48602TIP3 OH216704 7.177 1.860 0.973 0.0241 -0.7265 -0.2245 48602TIP3 H116705 7.155 1.952 0.960 1.6065 -0.0438 1.4090 48602TIP3 H216706 7.126 1.813 0.907 -0.4873 1.3469 -1.3903 48603TIP3 OH216707 1.433 7.032 12.606 -0.2859 0.2352 -0.4497 48603TIP3 H116708 1.359 7.093 12.598 0.7162 1.6777 0.6667 48603TIP3 H216709 1.486 7.068 12.677 1.4700 -0.7998 -1.1672 48604TIP3 OH216710 8.492 0.939 2.405 0.4379 0.5273 0.1378 48604TIP3 H116711 8.442 1.001 2.351 1.0659 -0.0339 -1.1429 48604TIP3 H216712 8.506 0.864 2.348 0.5138 -0.4087 1.3509 48605TIP3 OH216713 11.346 11.661 12.782 -0.1162 -0.4061 0.2383 48605TIP3 H116714 11.435 11.694 12.797 -0.6182 -0.2770 3.6802 48605TIP3 H216715 11.295 11.740 12.764 -0.3262 0.2770 3.2057 48606TIP3 OH216716 11.705 6.427 4.026 0.3262 -0.6048 -0.1885 48606TIP3 H116717 11.729 6.514 3.993 0.6605 -1.1278 -1.3998 48606TIP3 H216718 11.629 6.401 3.974 0.3690 -1.1242 -0.0012 48607TIP3 OH216719 6.426 9.933 13.457 -0.1391 0.4997 0.9509 48607TIP3 H116720 6.408 9.843 13.483 -2.1202 0.7929 0.7275 48607TIP3 H216721 6.510 9.954 13.499 0.0732 -1.2315 1.4686 48608TIP3 OH216722 11.655 8.266 1.473 0.1633 -0.2578 0.3272 48608TIP3 H116723 11.719 8.331 1.502 1.4356 -0.4730 -1.7172 48608TIP3 H216724 11.706 8.186 1.462 -1.1163 -1.2774 1.5549 48609TIP3 OH216725 11.438 9.124 0.456 -0.4725 0.0817 -0.5698 48609TIP3 H116726 11.509 9.186 0.473 -1.1691 0.3255 1.7187 48609TIP3 H216727 11.358 9.175 0.471 -1.0829 -0.9765 -0.1508 48610TIP3 OH216728 3.926 1.746 10.623 -0.3315 0.0402 -0.5909 48610TIP3 H116729 3.993 1.749 10.554 -0.1434 1.6662 -0.3578 48610TIP3 H216730 3.964 1.689 10.690 0.9635 1.1627 -0.3329 48611TIP3 OH216731 5.418 5.365 0.539 -0.1567 0.1641 -0.0613 48611TIP3 H116732 5.404 5.442 0.484 1.7551 0.5533 -0.0743 48611TIP3 H216733 5.455 5.400 0.620 1.5644 -0.7537 -0.3934 48612TIP3 OH216734 8.637 6.534 4.356 -0.7242 -0.0277 -0.4089 48612TIP3 H116735 8.716 6.484 4.377 -0.1620 1.4564 1.2915 48612TIP3 H216736 8.575 6.469 4.322 1.2546 -1.2169 -1.9485 48613TIP3 OH216737 2.208 1.619 2.147 -0.6911 -0.4860 -0.2608 48613TIP3 H116738 2.190 1.669 2.067 0.8870 0.0356 -0.3261 48613TIP3 H216739 2.302 1.599 2.142 -0.7647 -1.2409 1.0208 48614TIP3 OH216740 11.301 6.597 1.732 -0.7853 0.0727 0.0571 48614TIP3 H116741 11.351 6.674 1.759 0.5433 -0.0689 -1.7692 48614TIP3 H216742 11.367 6.540 1.691 -2.0340 -1.2791 -0.1364 48615TIP3 OH216743 1.670 0.213 15.447 0.2162 0.2486 0.1726 48615TIP3 H116744 1.590 0.208 15.395 0.6935 -0.1722 -0.5368 48615TIP3 H216745 1.680 0.306 0.006 0.0384 0.4193 -0.5143 48616TIP3 OH216746 0.374 1.603 5.360 0.2661 -0.4297 -0.2775 48616TIP3 H116747 0.419 1.597 5.444 1.7228 2.5536 -0.7223 48616TIP3 H216748 0.442 1.584 5.295 0.0908 0.9251 -0.8749 48617TIP3 OH216749 11.499 8.374 1.107 0.1416 0.3802 -0.0276 48617TIP3 H116750 11.473 8.466 1.107 -0.3473 0.2733 -1.6389 48617TIP3 H216751 11.455 8.336 1.031 0.5477 -1.1300 0.4514 48618TIP3 OH216752 11.547 4.419 4.002 0.3253 0.5580 -0.2111 48618TIP3 H116753 11.574 4.428 3.910 -0.5316 1.1831 -0.4035 48618TIP3 H216754 11.605 4.350 4.036 1.8792 1.5486 -0.7200 48619TIP3 OH216755 12.090 7.408 12.083 -0.0219 -0.3579 0.1850 48619TIP3 H116756 0.025 7.333 12.074 -1.0156 -1.0450 -1.0214 48619TIP3 H216757 0.013 7.469 12.140 0.6204 -2.0791 1.5840 48620TIP3 OH216758 11.992 6.248 5.289 -0.2951 -0.5489 0.7794 48620TIP3 H116759 11.908 6.289 5.309 0.5964 2.3140 -0.7918 48620TIP3 H216760 11.969 6.169 5.240 -2.0791 -0.4781 1.4349 48621TIP3 OH216761 10.043 4.288 0.649 0.6096 0.2036 0.4048 48621TIP3 H116762 9.993 4.234 0.711 0.8609 -1.8091 -1.0229 48621TIP3 H216763 10.134 4.278 0.676 0.6484 -0.0441 0.1917 48622TIP3 OH216764 5.725 5.706 13.742 0.7646 -0.0614 0.3527 48622TIP3 H116765 5.734 5.624 13.791 -1.4218 -0.8365 -0.4059 48622TIP3 H216766 5.807 5.715 13.695 1.0961 -1.7648 0.5494 48623TIP3 OH216767 1.348 4.396 3.911 -0.3003 -0.7148 0.2310 48623TIP3 H116768 1.439 4.382 3.938 -0.7530 0.2010 2.4715 48623TIP3 H216769 1.301 4.414 3.993 -2.0642 1.1622 -1.0788 48624TIP3 OH216770 9.595 0.288 0.798 0.3364 0.0253 -0.3920 48624TIP3 H116771 9.636 0.374 0.806 -0.1801 0.1739 0.7384 48624TIP3 H216772 9.502 0.307 0.784 0.4336 -0.3339 -1.6793 48625TIP3 OH216773 1.255 0.325 1.639 -0.3086 0.1646 -0.4777 48625TIP3 H116774 1.186 0.264 1.613 -1.1981 1.2971 -0.8732 48625TIP3 H216775 1.266 0.382 1.563 0.4324 0.5620 -0.0804 48626TIP3 OH216776 6.643 9.204 15.246 -0.0794 0.0718 -0.1528 48626TIP3 H116777 6.682 9.134 15.192 1.1244 0.2098 0.4844 48626TIP3 H216778 6.686 9.284 15.216 0.0056 0.2577 0.4467 48627TIP3 OH216779 11.350 9.322 1.369 0.2340 0.1505 -0.3031 48627TIP3 H116780 11.266 9.364 1.348 -0.1984 -0.7499 -0.4420 48627TIP3 H216781 11.326 9.245 1.420 0.9945 -0.0275 -0.2014 48628TIP3 OH216782 0.096 0.257 14.905 -0.1883 -0.5861 0.3471 48628TIP3 H116783 0.023 0.316 14.923 -0.5038 -0.5217 -1.0171 48628TIP3 H216784 0.055 0.178 14.869 0.3357 -1.0074 0.6677 48629TIP3 OH216785 5.451 7.905 11.882 0.1361 -0.3160 0.6296 48629TIP3 H116786 5.530 7.929 11.833 -0.2360 -1.6636 -0.7012 48629TIP3 H216787 5.413 7.989 11.908 0.1548 0.5023 -1.7447 48630TIP3 OH216788 8.772 3.773 3.537 -0.4843 -0.4632 0.0365 48630TIP3 H116789 8.784 3.866 3.559 -1.7361 -0.1225 -0.6250 48630TIP3 H216790 8.679 3.756 3.556 -0.8499 -0.9630 -1.9978 48631TIP3 OH216791 10.373 0.241 4.608 0.6994 -0.1156 -0.0173 48631TIP3 H116792 10.303 0.194 4.562 -1.3906 1.7498 1.1102 48631TIP3 H216793 10.426 0.280 4.537 -0.7913 0.3693 -0.9100 48632TIP3 OH216794 9.413 1.339 10.615 0.3339 -0.6835 0.3147 48632TIP3 H116795 9.479 1.393 10.571 0.6171 0.5327 2.1253 48632TIP3 H216796 9.386 1.276 10.549 1.0309 0.7764 -1.4530 48633TIP3 OH216797 7.936 6.212 11.148 -0.2205 -0.4808 -0.2388 48633TIP3 H116798 7.936 6.305 11.173 -0.6729 0.2795 -2.8535 48633TIP3 H216799 7.882 6.208 11.069 1.2190 -2.6847 -1.1900 48634TIP3 OH216800 4.646 0.190 4.671 0.7386 -0.2621 0.0275 48634TIP3 H116801 4.625 0.176 4.763 2.2196 0.4119 0.4919 48634TIP3 H216802 4.590 0.128 4.624 -1.9602 1.1072 1.1498 48635TIP3 OH216803 4.994 6.141 12.186 0.2556 0.0102 0.3054 48635TIP3 H116804 4.909 6.099 12.182 0.6145 -0.7014 0.0423 48635TIP3 H216805 5.013 6.149 12.280 -1.2854 2.6498 0.5065 48636TIP3 OH216806 6.166 3.252 11.012 0.0576 -0.2625 -0.6505 48636TIP3 H116807 6.076 3.219 11.018 0.2185 -0.6090 -0.0359 48636TIP3 H216808 6.218 3.173 10.995 0.3263 -0.1722 -0.2480 48637TIP3 OH216809 11.764 7.933 2.756 -0.2238 -0.7977 0.2547 48637TIP3 H116810 11.744 7.861 2.696 -0.2646 -0.5534 -0.0232 48637TIP3 H216811 11.690 7.935 2.817 0.0681 -1.3836 0.6371 48638TIP3 OH216812 2.638 10.152 1.149 0.0954 -0.6198 0.0588 48638TIP3 H116813 2.622 10.114 1.235 -0.6799 1.3823 0.8657 48638TIP3 H216814 2.718 10.203 1.160 1.1889 -1.9925 -1.0362 48639TIP3 OH216815 5.626 3.753 1.637 0.3769 0.5728 0.1456 48639TIP3 H116816 5.620 3.782 1.546 1.0285 -0.8459 -0.3854 48639TIP3 H216817 5.720 3.756 1.656 0.3785 -0.3067 0.3383 48640TIP3 OH216818 7.904 2.322 2.934 -0.2467 0.2232 0.5944 48640TIP3 H116819 7.952 2.393 2.893 1.2149 -1.0598 -0.0059 48640TIP3 H216820 7.845 2.365 2.996 -0.7494 2.0508 -1.0698 48641TIP3 OH216821 3.810 2.580 5.194 0.2912 -0.1662 -0.0804 48641TIP3 H116822 3.860 2.643 5.247 -0.2411 1.1273 -1.0817 48641TIP3 H216823 3.875 2.543 5.134 0.6759 -0.8674 0.7337 48642TIP3 OH216824 1.428 3.481 4.918 0.3989 -0.6568 0.3452 48642TIP3 H116825 1.340 3.463 4.950 0.4518 0.8213 1.3980 48642TIP3 H216826 1.432 3.576 4.910 1.6600 -0.7512 -0.4247 48643TIP3 OH216827 8.062 6.274 10.819 -0.3473 0.5303 0.2236 48643TIP3 H116828 7.973 6.250 10.848 -0.7151 1.0945 -0.4137 48643TIP3 H216829 8.050 6.310 10.731 0.4742 0.9268 0.2627 48644TIP3 OH216830 7.719 6.417 14.915 -0.1159 -0.1693 0.2429 48644TIP3 H116831 7.709 6.491 14.854 0.0771 -1.5807 -1.5721 48644TIP3 H216832 7.658 6.437 14.986 -0.9706 1.1457 -0.7971 48645TIP3 OH216833 10.979 1.015 4.507 0.0374 0.8339 -0.0469 48645TIP3 H116834 11.030 0.934 4.506 0.8395 1.3077 0.7471 48645TIP3 H216835 10.983 1.048 4.418 0.0246 0.2088 -0.2861 48646TIP3 OH216836 7.181 4.968 12.694 -0.0780 -0.9068 -0.4141 48646TIP3 H116837 7.191 5.028 12.620 -1.6365 0.1750 0.1803 48646TIP3 H216838 7.266 4.926 12.703 0.5133 -0.1432 -2.0272 48647TIP3 OH216839 4.070 10.435 9.380 -0.2552 -0.3256 0.1661 48647TIP3 H116840 4.078 10.508 9.319 0.1694 -1.7385 -1.5568 48647TIP3 H216841 4.156 10.393 9.378 -0.5305 -0.9595 1.0229 48648TIP3 OH216842 6.682 3.930 2.077 -0.1203 -0.0332 0.1214 48648TIP3 H116843 6.721 3.858 2.027 -1.0065 1.4867 -2.9833 48648TIP3 H216844 6.744 4.002 2.069 -0.7839 0.5688 0.2804 48649TIP3 OH216845 7.763 10.575 4.715 -0.1267 -0.4137 0.4441 48649TIP3 H116846 7.737 10.492 4.755 0.3590 -0.3995 0.7893 48649TIP3 H216847 7.798 10.551 4.629 -3.9397 -0.2223 -1.3701 48650TIP3 OH216848 10.049 0.549 11.843 0.2187 -0.3619 0.0937 48650TIP3 H116849 10.022 0.628 11.796 -3.0319 -1.4473 -0.0829 48650TIP3 H216850 10.082 0.491 11.774 -1.1431 -0.5978 -0.3891 48651TIP3 OH216851 9.692 11.772 15.160 0.4003 -0.1368 -0.0055 48651TIP3 H116852 9.714 11.715 15.087 -0.7616 -0.6292 0.0072 48651TIP3 H216853 9.774 11.818 15.181 0.6656 0.2875 -1.8363 48652TIP3 OH216854 7.186 1.410 4.431 -0.6655 -0.5572 -0.2820 48652TIP3 H116855 7.125 1.348 4.471 -1.3560 -0.4427 -1.1363 48652TIP3 H216856 7.144 1.436 4.349 0.3018 -0.0882 -0.6440 48653TIP3 OH216857 0.661 10.239 11.681 -0.1905 0.7684 -0.0720 48653TIP3 H116858 0.613 10.299 11.624 -0.3648 -0.3016 -1.0789 48653TIP3 H216859 0.637 10.152 11.651 -2.5804 -0.0236 3.4698 48654TIP3 OH216860 3.683 11.972 13.016 -0.1908 -0.3641 -0.1144 48654TIP3 H116861 3.641 12.034 13.076 0.0292 1.6388 -1.9256 48654TIP3 H216862 3.754 11.933 13.068 -1.5067 -0.5523 1.6469 48655TIP3 OH216863 7.119 5.484 13.701 0.5155 0.0213 -0.1318 48655TIP3 H116864 7.057 5.553 13.678 1.1904 0.7842 0.3044 48655TIP3 H216865 7.126 5.488 13.796 -0.5328 -1.6175 0.0436 48656TIP3 OH216866 11.188 5.889 2.623 -0.4176 -0.6745 -0.1022 48656TIP3 H116867 11.103 5.848 2.638 -1.7706 1.6959 -0.8504 48656TIP3 H216868 11.168 5.977 2.592 2.3239 -0.3757 -1.3413 48657TIP3 OH216869 1.586 4.418 11.467 0.2407 0.1895 -0.3682 48657TIP3 H116870 1.601 4.480 11.396 1.1111 -0.3673 -0.6909 48657TIP3 H216871 1.623 4.336 11.436 0.9876 0.0225 0.8755 48658TIP3 OH216872 4.779 7.806 0.520 0.2946 -0.3627 -0.2064 48658TIP3 H116873 4.722 7.762 0.582 -2.6230 0.5558 -2.0574 48658TIP3 H216874 4.771 7.899 0.540 1.6895 -0.2391 -0.1042 48659TIP3 OH216875 1.071 11.591 10.434 0.0994 -0.4260 0.4942 48659TIP3 H116876 0.990 11.607 10.385 1.6651 -0.2406 -2.2492 48659TIP3 H216877 1.052 11.623 10.522 -2.3829 0.8411 -0.3875 48660TIP3 OH216878 6.922 5.535 10.952 0.1509 -0.3518 -0.0851 48660TIP3 H116879 6.972 5.614 10.972 -1.8928 0.9916 0.0291 48660TIP3 H216880 6.900 5.544 10.860 -2.3671 0.6471 0.5442 48661TIP3 OH216881 8.527 6.248 10.717 -0.0714 -0.0192 0.1532 48661TIP3 H116882 8.582 6.292 10.653 -0.1124 0.0269 0.1498 48661TIP3 H216883 8.541 6.295 10.799 -0.7134 0.4972 -0.0276 48662TIP3 OH216884 6.847 5.672 14.783 0.0480 0.4210 0.6224 48662TIP3 H116885 6.884 5.594 14.741 -0.7179 0.8279 -0.8978 48662TIP3 H216886 6.802 5.639 14.860 -1.6593 -0.9018 -0.8748 48663TIP3 OH216887 6.208 3.212 11.325 0.3524 -0.2487 -0.6935 48663TIP3 H116888 6.166 3.223 11.409 0.2520 1.2348 -0.9175 48663TIP3 H216889 6.137 3.215 11.261 0.7011 1.7724 -1.0375 48664TIP3 OH216890 9.637 5.327 0.161 -0.1965 0.3703 -0.2616 48664TIP3 H116891 9.689 5.249 0.143 -2.1871 -0.6604 -2.0346 48664TIP3 H216892 9.690 5.399 0.128 1.4891 -0.2402 0.9956 48665TIP3 OH216893 1.024 0.282 13.867 -0.1926 -0.2588 0.1775 48665TIP3 H116894 0.937 0.279 13.826 -0.5088 0.9594 0.7329 48665TIP3 H216895 1.006 0.298 13.960 0.6359 0.0704 0.2798 48666TIP3 OH216896 4.314 7.188 1.163 -0.4179 0.3566 -0.0298 48666TIP3 H116897 4.397 7.142 1.175 0.1728 0.8909 -1.8519 48666TIP3 H216898 4.248 7.118 1.166 0.1383 -0.1680 0.6250 48667TIP3 OH216899 9.406 9.098 2.348 0.0212 -0.3934 -0.3447 48667TIP3 H116900 9.402 9.175 2.404 0.6171 1.0032 -2.1357 48667TIP3 H216901 9.475 9.044 2.387 -0.0682 0.1957 0.6630 48668TIP3 OH216902 1.539 8.561 13.125 0.1375 -0.4152 -0.8983 48668TIP3 H116903 1.561 8.610 13.046 0.2605 -0.1636 -0.7097 48668TIP3 H216904 1.597 8.597 13.192 -0.1548 -0.4416 -0.6288 48669TIP3 OH216905 6.992 12.094 3.386 0.2637 0.4274 0.2699 48669TIP3 H116906 7.006 12.078 3.479 -0.9849 -0.2684 0.3485 48669TIP3 H216907 7.008 0.064 3.376 0.4318 0.5078 1.1710 48670TIP3 OH216908 6.823 5.830 9.946 0.0638 -0.1427 -0.2474 48670TIP3 H116909 6.797 5.851 10.036 -1.6138 0.1797 -0.7791 48670TIP3 H216910 6.900 5.884 9.931 0.0387 0.2169 0.8202 48671TIP3 OH216911 0.474 4.120 9.361 0.2674 0.3662 0.0225 48671TIP3 H116912 0.397 4.065 9.347 0.7859 -0.2154 -0.6250 48671TIP3 H216913 0.544 4.059 9.382 0.2242 0.9993 2.2662 48672TIP3 OH216914 7.854 5.186 5.748 -0.3263 0.1152 0.3541 48672TIP3 H116915 7.940 5.175 5.708 -1.3760 -0.3241 -2.0044 48672TIP3 H216916 7.799 5.121 5.704 -2.4459 2.1264 -0.1968 48673TIP3 OH216917 9.571 4.996 15.401 -0.0926 -0.1271 -0.4942 48673TIP3 H116918 9.545 4.976 0.030 -0.2376 -0.3524 -0.5872 48673TIP3 H216919 9.508 5.063 15.372 -1.2119 -1.3754 -1.0599 48674TIP3 OH216920 0.484 3.519 9.964 -0.2403 0.8705 -0.2060 48674TIP3 H116921 0.500 3.518 9.870 -0.4757 0.5565 -0.2428 48674TIP3 H216922 0.427 3.444 9.980 -0.9252 1.4337 0.0595 48675TIP3 OH216923 5.922 8.643 13.632 -0.2808 0.1812 0.3082 48675TIP3 H116924 5.949 8.644 13.540 0.4151 -0.8805 0.4796 48675TIP3 H216925 5.929 8.734 13.660 1.1645 0.2550 -0.2253 48676TIP3 OH216926 3.588 10.055 14.013 -0.2437 -0.1810 0.0420 48676TIP3 H116927 3.501 10.016 14.005 -0.5092 -0.0164 1.7396 48676TIP3 H216928 3.641 9.986 14.051 -0.3919 0.6482 1.8295 48677TIP3 OH216929 2.893 10.183 0.168 0.2830 -0.1554 0.0674 48677TIP3 H116930 2.965 10.161 0.109 -0.4210 0.2706 -0.9775 48677TIP3 H216931 2.857 10.099 0.195 -0.1779 -0.3447 -1.1160 48678TIP3 OH216932 6.441 1.432 12.132 0.2017 -0.1530 -0.2043 48678TIP3 H116933 6.378 1.419 12.203 0.1781 0.8797 -0.0215 48678TIP3 H216934 6.491 1.509 12.158 1.7229 -1.0766 -0.2314 48679TIP3 OH216935 4.761 6.695 15.123 0.0524 0.0126 0.4004 48679TIP3 H116936 4.690 6.632 15.112 -0.1277 0.0945 1.0320 48679TIP3 H216937 4.716 6.778 15.139 0.2670 0.5178 -1.3881 48680TIP3 OH216938 4.716 1.458 13.315 -0.0908 0.0478 0.7755 48680TIP3 H116939 4.738 1.550 13.321 -1.1600 0.5527 -1.5851 48680TIP3 H216940 4.633 1.449 13.363 -0.6217 0.6132 -0.0068 48681TIP3 OH216941 6.560 11.642 5.139 -0.2106 -0.1484 0.8035 48681TIP3 H116942 6.538 11.605 5.224 0.5767 -0.9442 0.6758 48681TIP3 H216943 6.552 11.737 5.150 -2.4580 -0.3348 1.0856 48682TIP3 OH216944 7.981 10.886 2.229 0.1831 0.5749 1.1239 48682TIP3 H116945 8.048 10.942 2.268 0.2905 -0.3472 2.3342 48682TIP3 H216946 8.029 10.828 2.171 0.3486 0.3961 1.4353 48683TIP3 OH216947 4.082 1.413 1.228 0.0635 0.4567 0.2756 48683TIP3 H116948 4.072 1.476 1.156 1.6125 -1.1544 -1.4649 48683TIP3 H216949 4.016 1.345 1.209 -0.0359 0.3947 0.8321 48684TIP3 OH216950 1.884 6.451 15.023 -0.6756 -0.5191 -0.3169 48684TIP3 H116951 1.798 6.435 15.061 -1.2604 0.4985 -1.1736 48684TIP3 H216952 1.934 6.493 15.094 -1.2213 -0.1343 -0.1556 48685TIP3 OH216953 9.323 4.174 11.698 0.1332 0.2711 0.0813 48685TIP3 H116954 9.339 4.236 11.627 -2.1926 -0.2965 -1.0212 48685TIP3 H216955 9.237 4.137 11.679 0.2391 -1.2580 2.2258 48686TIP3 OH216956 12.075 1.884 15.404 0.1032 0.1496 -0.1353 48686TIP3 H116957 12.010 1.906 0.010 0.4302 0.9777 -0.0706 48686TIP3 H216958 12.027 1.832 15.340 -0.2492 -0.5351 0.6619 48687TIP3 OH216959 9.017 12.061 11.881 -0.0334 -0.5844 -0.0180 48687TIP3 H116960 8.950 12.042 11.947 -0.4703 -1.1519 -0.6061 48687TIP3 H216961 8.972 12.116 11.817 -0.0160 -1.1676 -0.5412 48688TIP3 OH216962 9.705 9.921 5.140 0.1971 -0.5742 -0.1094 48688TIP3 H116963 9.637 9.955 5.082 0.6543 -0.3141 -0.4980 48688TIP3 H216964 9.737 9.998 5.187 -0.7636 -0.9046 1.1318 48689TIP3 OH216965 9.453 3.381 5.374 0.2205 0.5429 0.0559 48689TIP3 H116966 9.541 3.342 5.369 -0.4745 -1.0114 -0.6204 48689TIP3 H216967 9.415 3.366 5.287 -1.2477 -0.1230 0.7834 48690TIP3 OH216968 7.746 10.842 11.301 -0.3504 0.5774 -0.2805 48690TIP3 H116969 7.758 10.846 11.206 -1.4761 -0.3752 -0.4769 48690TIP3 H216970 7.731 10.750 11.320 0.9350 0.5926 0.9809 48691TIP3 OH216971 9.245 10.404 12.364 0.2230 -0.2299 0.4781 48691TIP3 H116972 9.152 10.427 12.359 0.6531 1.6774 0.1558 48691TIP3 H216973 9.257 10.369 12.452 -0.4478 1.4970 1.3011 48692TIP3 OH216974 1.670 4.305 9.501 -0.7384 -0.4770 0.1141 48692TIP3 H116975 1.581 4.280 9.526 -0.7788 -1.7500 -1.1615 48692TIP3 H216976 1.689 4.252 9.423 0.7342 0.5720 -0.2846 48693TIP3 OH216977 10.436 4.548 10.472 0.2411 -0.0528 0.2067 48693TIP3 H116978 10.352 4.521 10.508 -0.1083 -0.1574 -0.6485 48693TIP3 H216979 10.490 4.569 10.548 -0.4533 -0.2966 0.7747 48694TIP3 OH216980 4.022 1.113 11.646 0.2089 0.3760 0.0678 48694TIP3 H116981 4.105 1.161 11.646 -0.2548 1.2007 -0.6461 48694TIP3 H216982 3.963 1.166 11.593 0.2295 -1.9687 -2.5539 48695TIP3 OH216983 8.246 2.439 11.390 -0.4960 -0.3881 -0.2593 48695TIP3 H116984 8.311 2.370 11.376 -1.5307 -1.1942 -1.2874 48695TIP3 H216985 8.238 2.482 11.305 -0.5330 0.4008 0.1381 48696TIP3 OH216986 5.010 4.220 11.103 -0.0322 0.4085 0.2766 48696TIP3 H116987 4.926 4.262 11.121 -0.0387 0.3229 0.4431 48696TIP3 H216988 5.073 4.268 11.156 0.1999 1.1865 -0.6757 48697TIP3 OH216989 10.356 10.628 13.196 -0.6522 0.0201 0.2094 48697TIP3 H116990 10.303 10.575 13.137 -1.6712 1.1958 0.0272 48697TIP3 H216991 10.317 10.613 13.283 -1.1609 0.7081 0.1081 48698TIP3 OH216992 12.045 0.991 5.351 -0.3753 0.1594 -0.0674 48698TIP3 H116993 12.005 0.917 5.397 -0.3216 0.6523 0.7820 48698TIP3 H216994 12.094 1.038 5.418 -0.1759 0.8140 -0.6585 48699TIP3 OH216995 7.670 3.813 12.892 -0.0746 -0.1414 0.7868 48699TIP3 H116996 7.637 3.819 12.982 1.4818 -0.3843 1.3947 48699TIP3 H216997 7.685 3.904 12.866 0.3956 -0.1239 1.1216 48700TIP3 OH216998 8.970 11.492 5.928 0.1507 0.1886 -0.4942 48700TIP3 H116999 9.022 11.494 6.008 0.6914 2.4738 -0.8444 48700TIP3 H217000 9.032 11.470 5.859 0.7907 2.9949 -0.9236 48701TIP3 OH217001 10.942 5.691 1.299 0.0334 0.0333 0.0519 48701TIP3 H117002 10.973 5.615 1.349 0.3793 1.1148 1.5262 48701TIP3 H217003 10.936 5.761 1.363 -0.3214 1.2602 -1.2851 48702TIP3 OH217004 11.429 1.401 15.416 -0.6264 0.1700 0.3755 48702TIP3 H117005 11.390 1.363 0.033 -0.6912 0.4615 0.4858 48702TIP3 H217006 11.495 1.462 15.449 -0.9257 0.5870 0.2103 48703TIP3 OH217007 6.061 6.139 12.529 -0.2580 0.1968 0.1154 48703TIP3 H117008 6.098 6.053 12.505 -5.2520 -1.2634 -4.5344 48703TIP3 H217009 6.089 6.197 12.459 0.8362 1.7193 1.7491 48704TIP3 OH217010 4.771 1.940 15.246 0.1384 -0.3792 0.0745 48704TIP3 H117011 4.806 2.028 15.234 -0.8107 0.1627 1.0765 48704TIP3 H217012 4.708 1.929 15.175 -0.2292 0.0170 0.3331 48705TIP3 OH217013 11.533 0.733 11.009 0.1502 -0.2899 -0.3903 48705TIP3 H117014 11.579 0.678 10.946 -4.0151 -1.7434 -2.5267 48705TIP3 H217015 11.501 0.806 10.957 -1.5853 -0.3902 0.4868 48706TIP3 OH217016 1.262 1.076 6.034 -0.0934 -0.4173 -0.2830 48706TIP3 H117017 1.266 1.141 6.104 -2.3212 -1.3700 0.7916 48706TIP3 H217018 1.179 1.031 6.047 0.1043 -1.6215 -2.6809 48707TIP3 OH217019 1.693 11.433 4.718 -0.8093 -0.1189 0.6729 48707TIP3 H117020 1.620 11.459 4.662 1.0704 2.5719 -0.6982 48707TIP3 H217021 1.738 11.364 4.668 -0.8251 0.1864 0.2346 48708TIP3 OH217022 7.312 1.085 14.364 -0.0434 -0.0578 0.0894 48708TIP3 H117023 7.336 1.055 14.276 -1.5947 1.8173 -1.0811 48708TIP3 H217024 7.363 1.165 14.377 -2.1587 1.5401 -0.6227 48709TIP3 OH217025 7.447 4.191 9.764 0.8698 -0.7908 0.4356 48709TIP3 H117026 7.422 4.119 9.823 1.8004 -2.1406 -0.7344 48709TIP3 H217027 7.364 4.230 9.737 0.2250 -2.3621 0.0025 48710TIP3 OH217028 4.000 3.068 4.986 0.2490 -0.0994 0.3086 48710TIP3 H117029 3.921 3.060 4.931 0.1233 -1.9946 0.7042 48710TIP3 H217030 4.062 3.005 4.948 2.6300 3.0700 -1.5622 48711TIP3 OH217031 2.082 9.275 9.847 0.4339 -0.2027 0.3538 48711TIP3 H117032 2.062 9.188 9.881 -1.7769 -0.0950 -0.5110 48711TIP3 H217033 2.106 9.326 9.925 0.8896 -1.3393 0.9785 48712TIP3 OH217034 9.412 2.592 4.360 0.0897 0.5877 0.5685 48712TIP3 H117035 9.357 2.576 4.283 1.5670 0.2079 -0.4550 48712TIP3 H217036 9.383 2.526 4.423 0.1989 -0.4497 -0.4199 48713TIP3 OH217037 7.260 2.888 12.225 -0.1190 0.5941 -0.0280 48713TIP3 H117038 7.187 2.832 12.199 1.2469 -0.3888 -2.0052 48713TIP3 H217039 7.243 2.909 12.317 -1.9763 -1.0066 0.0583 48714TIP3 OH217040 1.617 7.104 0.242 -0.1249 0.1778 0.1979 48714TIP3 H117041 1.695 7.056 0.216 -0.2104 0.7967 -1.3018 48714TIP3 H217042 1.646 7.161 0.313 0.7329 0.2027 -0.1649 48715TIP3 OH217043 4.837 11.408 3.947 0.2725 -0.5291 -0.3907 48715TIP3 H117044 4.877 11.455 4.020 -0.1590 -0.4405 -0.2031 48715TIP3 H217045 4.882 11.441 3.869 -0.8828 1.1871 -0.3995 48716TIP3 OH217046 4.846 11.593 11.144 0.0625 -0.1077 0.1267 48716TIP3 H117047 4.890 11.525 11.092 -0.1051 -0.6617 0.7036 48716TIP3 H217048 4.788 11.636 11.081 -0.3055 -0.9176 -0.1031 48717TIP3 OH217049 4.316 11.150 11.178 0.1697 0.0197 0.5018 48717TIP3 H117050 4.390 11.204 11.206 0.1524 -0.6046 1.8570 48717TIP3 H217051 4.264 11.138 11.258 -0.8799 -0.3547 -0.2165 48718TIP3 OH217052 4.152 8.161 1.469 0.8166 0.9349 0.1116 48718TIP3 H117053 4.186 8.188 1.554 1.7527 -0.2929 0.1489 48718TIP3 H217054 4.229 8.156 1.412 0.1896 1.8683 -0.8671 48719TIP3 OH217055 7.166 11.635 12.507 0.3246 0.3656 0.4336 48719TIP3 H117056 7.185 11.710 12.450 -0.5983 2.1994 2.3869 48719TIP3 H217057 7.120 11.573 12.451 1.1880 1.2129 -1.2791 48720TIP3 OH217058 7.955 7.222 13.826 0.2828 0.4113 0.3176 48720TIP3 H117059 7.971 7.128 13.818 1.6137 0.6810 -0.6777 48720TIP3 H217060 7.860 7.232 13.825 0.1499 -0.8100 -1.1900 48721TIP3 OH217061 1.649 0.200 3.635 -1.0213 -0.2683 0.0499 48721TIP3 H117062 1.642 0.198 3.730 -0.2209 -1.1479 0.1000 48721TIP3 H217063 1.649 0.108 3.608 -4.3554 -0.0933 -1.0949 48722TIP3 OH217064 6.991 7.139 0.543 -0.2980 0.4175 0.0292 48722TIP3 H117065 6.960 7.198 0.474 0.7108 0.9391 -0.0017 48722TIP3 H217066 7.037 7.197 0.604 -0.8892 -0.0859 0.9796 48723TIP3 OH217067 0.724 3.301 4.793 -0.1100 0.0702 -0.2670 48723TIP3 H117068 0.742 3.239 4.863 0.8912 0.1630 -0.4183 48723TIP3 H217069 0.708 3.384 4.837 -1.3194 -0.2439 -0.0718 48724TIP3 OH217070 0.738 1.326 11.474 -0.3779 0.4748 0.3763 48724TIP3 H117071 0.817 1.373 11.499 -0.1983 0.9874 -1.0446 48724TIP3 H217072 0.689 1.388 11.420 -0.9256 -0.4060 -0.1665 48725TIP3 OH217073 10.411 3.750 11.464 -0.4238 -0.1434 0.0375 48725TIP3 H117074 10.395 3.665 11.505 -1.0899 0.1872 0.4689 48725TIP3 H217075 10.369 3.813 11.521 0.7091 0.5669 0.1284 48726TIP3 OH217076 11.951 3.078 9.207 -0.0689 -0.2504 0.3824 48726TIP3 H117077 11.887 3.100 9.275 0.5060 -1.2586 1.2861 48726TIP3 H217078 12.008 3.155 9.203 -0.3638 -0.0080 0.7472 48727TIP3 OH217079 2.674 6.279 1.640 -0.7311 0.1051 0.1340 48727TIP3 H117080 2.702 6.190 1.619 1.9607 1.2935 -1.9017 48727TIP3 H217081 2.596 6.292 1.585 -0.7395 -0.7532 -0.0827 48728TIP3 OH217082 8.395 8.880 2.639 -0.1863 -0.3194 -0.3959 48728TIP3 H117083 8.404 8.948 2.706 0.6617 -0.3244 -0.4970 48728TIP3 H217084 8.302 8.855 2.643 0.0994 -1.2398 1.6710 48729TIP3 OH217085 9.209 4.259 3.538 -0.2934 -0.3101 0.2560 48729TIP3 H117086 9.145 4.323 3.508 1.6308 1.4362 -0.3611 48729TIP3 H217087 9.221 4.278 3.631 0.6983 0.6838 -0.0496 48730TIP3 OH217088 3.419 11.632 3.469 -0.1728 -0.0924 0.2752 48730TIP3 H117089 3.398 11.612 3.378 -0.7840 2.0758 -0.1303 48730TIP3 H217090 3.383 11.559 3.519 1.6377 -2.1870 -1.2872 48731TIP3 OH217091 9.152 0.557 11.915 -0.0023 0.4272 0.6198 48731TIP3 H117092 9.100 0.629 11.877 -1.9194 -1.3950 -0.4100 48731TIP3 H217093 9.111 0.541 12.001 -0.8626 -0.6801 0.0220 48732TIP3 OH217094 2.455 3.997 12.255 -0.2657 0.3843 -0.2502 48732TIP3 H117095 2.392 4.032 12.192 -0.6661 3.5853 1.7301 48732TIP3 H217096 2.401 3.956 12.322 -0.0544 0.3642 -0.0928 48733TIP3 OH217097 6.268 9.516 12.625 -0.6608 -0.0260 0.6255 48733TIP3 H117098 6.282 9.595 12.572 1.2626 -0.6835 0.0352 48733TIP3 H217099 6.220 9.457 12.567 2.4889 -1.2065 -1.0352 48734TIP3 OH217100 5.275 2.391 13.179 0.1317 0.8621 -0.2456 48734TIP3 H117101 5.339 2.334 13.221 1.2556 0.3879 -2.4170 48734TIP3 H217102 5.236 2.441 13.250 2.2260 0.4625 1.2748 48735TIP3 OH217103 8.153 4.473 1.157 -0.2620 -0.1186 -0.0556 48735TIP3 H117104 8.088 4.541 1.142 -0.6643 -0.4049 0.3466 48735TIP3 H217105 8.232 4.519 1.183 -0.2400 0.2454 -0.7419 48736TIP3 OH217106 8.747 9.876 13.263 0.7706 -0.0062 -0.4378 48736TIP3 H117107 8.721 9.785 13.249 1.4196 -0.4391 0.9698 48736TIP3 H217108 8.665 9.921 13.286 0.3742 -0.1150 -1.5834 48737TIP3 OH217109 4.699 3.449 12.454 0.2304 0.4257 -0.4965 48737TIP3 H117110 4.722 3.514 12.519 0.0831 1.0144 -1.0249 48737TIP3 H217111 4.736 3.367 12.488 0.1978 0.7311 0.2898 48738TIP3 OH217112 10.827 1.160 13.490 -0.3160 0.8673 -0.4265 48738TIP3 H117113 10.881 1.095 13.445 0.6545 0.7429 0.8462 48738TIP3 H217114 10.757 1.109 13.531 -0.3791 0.8059 -0.6097 48739TIP3 OH217115 4.517 3.168 0.531 -0.1249 -0.3927 -0.1542 48739TIP3 H117116 4.610 3.152 0.551 0.4684 2.4265 -0.1966 48739TIP3 H217117 4.513 3.167 0.435 -0.0159 0.0221 -0.1644 48740TIP3 OH217118 3.695 10.118 3.974 -0.0325 -0.2088 0.0119 48740TIP3 H117119 3.646 10.114 3.892 -1.3694 0.4963 0.7425 48740TIP3 H217120 3.631 10.092 4.041 0.7223 0.2932 0.9478 48741TIP3 OH217121 11.217 4.209 0.229 -0.3359 0.4532 0.2994 48741TIP3 H117122 11.267 4.130 0.208 1.0411 0.9369 1.5418 48741TIP3 H217123 11.173 4.232 0.148 3.2809 1.2442 -1.6404 48742TIP3 OH217124 8.507 4.152 13.957 -0.4776 -0.5445 -0.2969 48742TIP3 H117125 8.546 4.205 13.887 -0.9316 0.3622 0.1302 48742TIP3 H217126 8.566 4.163 14.031 -0.7027 -0.4383 -0.1330 48743TIP3 OH217127 7.613 7.845 12.148 -0.6972 -0.0035 0.0850 48743TIP3 H117128 7.634 7.757 12.180 3.4064 0.8524 0.3261 48743TIP3 H217129 7.630 7.841 12.054 -2.1480 0.1574 -0.1998 48744TIP3 OH217130 2.477 11.085 10.036 -0.6101 0.4842 0.4917 48744TIP3 H117131 2.405 11.109 9.977 -0.7974 -0.9355 0.1011 48744TIP3 H217132 2.492 11.163 10.088 -1.8189 1.1157 -0.0557 48745TIP3 OH217133 5.515 0.516 10.134 0.4644 -0.6582 -0.5352 48745TIP3 H117134 5.608 0.531 10.119 0.4909 -0.6596 -0.3762 48745TIP3 H217135 5.479 0.602 10.153 1.1166 -1.0509 3.1380 48746TIP3 OH217136 10.425 6.674 10.361 -0.1295 -0.2379 -0.3612 48746TIP3 H117137 10.426 6.710 10.272 1.8198 2.1137 0.5052 48746TIP3 H217138 10.505 6.707 10.401 -1.3686 -0.4846 2.5761 48747TIP3 OH217139 5.372 2.181 13.307 0.1211 -0.9253 0.1947 48747TIP3 H117140 5.413 2.149 13.388 -0.0865 -2.6462 -0.3372 48747TIP3 H217141 5.279 2.163 13.318 0.0122 -0.5906 -0.1662 48748TIP3 OH217142 1.060 6.483 4.608 -0.0742 0.1645 -0.1217 48748TIP3 H117143 1.141 6.439 4.634 0.3520 0.7221 -0.4870 48748TIP3 H217144 1.082 6.576 4.605 -0.5080 0.2485 -1.0209 48749TIP3 OH217145 11.955 8.973 13.753 -0.1087 -0.2963 -0.0719 48749TIP3 H117146 11.986 8.909 13.817 1.1047 -0.2389 -0.5735 48749TIP3 H217147 11.860 8.978 13.767 -0.0632 -1.3795 0.7063 48750TIP3 OH217148 8.249 4.788 11.658 -0.6055 -0.2696 -0.1211 48750TIP3 H117149 8.186 4.808 11.589 -2.4975 -1.6808 1.0918 48750TIP3 H217150 8.284 4.873 11.684 -4.3066 1.0432 1.1980 48751TIP3 OH217151 2.777 2.154 4.006 0.0003 -0.0695 0.0433 48751TIP3 H117152 2.698 2.201 3.979 -0.3328 -0.2691 0.6591 48751TIP3 H217153 2.844 2.222 4.015 -0.6276 0.4031 1.5029 48752TIP3 OH217154 11.724 1.040 3.642 0.6357 0.4188 -0.2174 48752TIP3 H117155 11.669 1.040 3.563 0.6345 -0.5449 -0.2276 48752TIP3 H217156 11.760 1.129 3.646 -1.6597 1.4088 0.3197 48753TIP3 OH217157 6.673 3.729 12.106 0.1714 0.0239 -0.6110 48753TIP3 H117158 6.648 3.740 12.198 -0.3116 -0.6330 -0.6620 48753TIP3 H217159 6.687 3.819 12.074 -0.4251 0.2987 -0.1118 48754TIP3 OH217160 9.330 6.033 15.365 0.7858 0.6216 -0.0187 48754TIP3 H117161 9.346 6.120 15.403 -0.1976 0.6134 0.4604 48754TIP3 H217162 9.245 6.008 15.400 -0.1706 0.5851 -2.2109 48755TIP3 OH217163 9.558 11.801 10.021 -0.4463 -0.1854 0.1585 48755TIP3 H117164 9.468 11.776 10.039 -2.1337 4.2305 -0.7997 48755TIP3 H217165 9.560 11.816 9.927 0.8858 0.9797 0.3372 48756TIP3 OH217166 0.376 1.887 10.147 -0.0558 -0.6678 -0.3671 48756TIP3 H117167 0.403 1.975 10.121 -2.5681 0.4849 0.5807 48756TIP3 H217168 0.435 1.864 10.218 0.6178 0.2504 -0.6031 48757TIP3 OH217169 0.256 0.790 13.546 -0.1907 -0.1140 0.8537 48757TIP3 H117170 0.286 0.741 13.470 1.6586 0.2563 1.3096 48757TIP3 H217171 0.214 0.725 13.603 -1.4144 -0.4232 -0.3555 48758TIP3 OH217172 1.652 9.449 9.149 0.6219 0.2805 0.1891 48758TIP3 H117173 1.739 9.487 9.131 0.0522 1.3572 -0.4280 48758TIP3 H217174 1.599 9.477 9.074 -0.2326 -0.4449 0.5189 48759TIP3 OH217175 5.946 11.196 11.323 0.4225 0.3299 -0.1668 48759TIP3 H117176 5.962 11.229 11.234 -0.6715 -0.2167 -0.5795 48759TIP3 H217177 5.981 11.106 11.321 1.5952 0.7481 0.3690 48760TIP3 OH217178 2.625 7.918 13.564 -0.8359 0.1107 0.2368 48760TIP3 H117179 2.667 8.001 13.542 -0.6587 -0.1495 -0.4165 48760TIP3 H217180 2.613 7.874 13.480 2.0894 -1.9766 0.7349 48761TIP3 OH217181 8.837 5.205 14.892 0.0923 0.6667 -0.1292 48761TIP3 H117182 8.786 5.124 14.881 0.5996 0.3138 0.0937 48761TIP3 H217183 8.777 5.266 14.935 -0.0794 0.1850 0.3249 48762TIP3 OH217184 2.579 8.098 13.799 0.2097 -0.4583 -0.2517 48762TIP3 H117185 2.556 8.009 13.823 -0.7181 -0.0542 0.3933 48762TIP3 H217186 2.675 8.096 13.791 0.3540 -1.1606 1.2600 48763TIP3 OH217187 3.968 5.947 4.890 0.5589 -0.3257 0.2438 48763TIP3 H117188 3.893 5.969 4.946 0.3045 -1.1624 0.2356 48763TIP3 H217189 4.013 5.877 4.937 1.0332 -0.1933 -0.0118 48764TIP3 OH217190 6.905 10.278 2.364 -0.0876 -0.0741 0.0535 48764TIP3 H117191 6.883 10.185 2.366 1.4616 -0.4749 -0.3195 48764TIP3 H217192 7.000 10.280 2.363 -0.0559 1.5609 1.3534 48765TIP3 OH217193 1.904 4.381 5.521 -0.4804 -0.0320 -0.1088 48765TIP3 H117194 1.920 4.474 5.534 1.4331 -0.1902 -1.0263 48765TIP3 H217195 1.825 4.363 5.572 -2.0820 2.4867 -1.5015 48766TIP3 OH217196 2.561 10.612 4.360 -0.7153 -0.2421 -0.4585 48766TIP3 H117197 2.601 10.697 4.340 -0.4089 -0.4612 -0.7992 48766TIP3 H217198 2.633 10.549 4.350 -0.7688 -0.4659 0.4773 48767TIP3 OH217199 1.636 0.844 10.209 0.5067 0.4324 0.2806 48767TIP3 H117200 1.663 0.797 10.130 -1.7151 2.6245 -1.9537 48767TIP3 H217201 1.676 0.930 10.201 0.7131 0.5254 1.9221 48768TIP3 OH217202 11.478 1.610 13.303 -0.4413 -0.0292 -0.2869 48768TIP3 H117203 11.552 1.668 13.323 -2.3644 3.2799 -1.9866 48768TIP3 H217204 11.445 1.584 13.389 1.4578 -0.0029 0.5156 48769TIP3 OH217205 7.688 3.073 9.643 -0.1350 0.3726 0.5589 48769TIP3 H117206 7.781 3.090 9.634 0.0795 -0.9434 0.0410 48769TIP3 H217207 7.676 2.985 9.607 -2.0848 1.6676 -2.3497 48770TIP3 OH217208 5.943 2.427 13.231 0.1900 0.0539 0.1023 48770TIP3 H117209 5.898 2.507 13.203 -1.0367 -0.6902 -0.1477 48770TIP3 H217210 5.897 2.356 13.186 1.5105 -0.7784 -0.0017 48771TIP3 OH217211 11.925 2.836 13.602 0.4253 0.1749 -0.3762 48771TIP3 H117212 11.991 2.783 13.646 1.6679 1.8984 -0.0628 48771TIP3 H217213 11.891 2.779 13.533 -0.6252 -2.1252 1.8619 48772TIP3 OH217214 4.251 4.760 1.764 -0.1285 -0.5571 0.2510 48772TIP3 H117215 4.273 4.834 1.821 -2.2222 -0.3673 0.8931 48772TIP3 H217216 4.215 4.694 1.823 -1.6219 -0.6670 -0.7381 48773TIP3 OH217217 6.492 3.848 1.497 -0.1128 -0.2022 -0.0258 48773TIP3 H117218 6.418 3.905 1.475 -1.7724 -2.1792 0.0767 48773TIP3 H217219 6.458 3.791 1.566 1.6600 -0.9469 0.2770 48774TIP3 OH217220 4.144 6.256 13.975 0.0231 0.2158 -0.0276 48774TIP3 H117221 4.147 6.222 13.886 0.5091 0.5974 -0.1597 48774TIP3 H217222 4.068 6.213 14.014 0.3993 -0.7326 -0.3084 48775TIP3 OH217223 10.846 11.286 12.222 0.0739 0.6195 0.3036 48775TIP3 H117224 10.878 11.225 12.288 -1.5506 0.0765 0.6228 48775TIP3 H217225 10.917 11.350 12.213 1.2641 -0.5686 0.9045 48776TIP3 OH217226 8.835 10.720 9.046 0.1618 0.3856 0.2351 48776TIP3 H117227 8.919 10.697 9.008 0.4576 -0.5210 1.3826 48776TIP3 H217228 8.801 10.637 9.080 0.4996 1.3045 3.0389 48777TIP3 OH217229 11.768 8.419 5.466 0.6560 -1.0021 -0.1413 48777TIP3 H117230 11.725 8.400 5.383 1.5831 -0.0430 -0.8447 48777TIP3 H217231 11.734 8.504 5.492 0.9051 -0.9803 0.1166 48778TIP3 OH217232 9.843 10.486 3.911 -0.2784 0.1728 0.4883 48778TIP3 H117233 9.873 10.436 3.835 -0.5988 0.2616 0.3044 48778TIP3 H217234 9.795 10.423 3.965 -0.7351 0.2921 0.2266 48779TIP3 OH217235 6.259 4.060 5.485 -0.3047 -0.1024 -0.3139 48779TIP3 H117236 6.345 4.018 5.485 0.2212 0.9529 -0.8953 48779TIP3 H217237 6.197 3.989 5.502 0.5075 -1.2199 -1.8697 48780TIP3 OH217238 2.403 8.792 13.104 0.7208 0.1859 -0.7930 48780TIP3 H117239 2.377 8.706 13.070 2.2343 -0.5025 -0.3332 48780TIP3 H217240 2.342 8.809 13.176 0.2186 -0.3563 -1.0821 48781TIP3 OH217241 8.598 12.110 14.581 -0.1319 -0.0357 -0.8221 48781TIP3 H117242 8.607 12.020 14.548 0.8574 0.0587 -0.8416 48781TIP3 H217243 8.618 0.042 14.506 -3.4392 0.2980 -1.6183 48782TIP3 OH217244 7.564 10.930 3.129 -0.2822 -0.3529 -0.4994 48782TIP3 H117245 7.490 10.871 3.146 -1.5349 1.8326 2.6367 48782TIP3 H217246 7.523 11.016 3.118 1.6863 0.5446 -1.2116 48783TIP3 OH217247 1.978 9.730 11.504 0.1952 0.6036 0.2677 48783TIP3 H117248 1.905 9.697 11.557 -0.3520 2.0915 0.4751 48783TIP3 H217249 2.057 9.702 11.550 -0.2725 0.9897 1.3153 48784TIP3 OH217250 2.065 1.916 5.620 -0.4418 -0.3189 0.3903 48784TIP3 H117251 2.020 1.831 5.627 -0.3253 -0.2653 2.7266 48784TIP3 H217252 1.999 1.980 5.647 -0.6242 0.4313 -1.6633 48785TIP3 OH217253 8.894 3.401 1.214 -0.1830 0.5503 -0.0649 48785TIP3 H117254 8.878 3.319 1.167 -0.6164 1.9042 -2.4350 48785TIP3 H217255 8.962 3.380 1.278 -0.4656 -1.6829 -0.4391 48786TIP3 OH217256 9.272 4.668 4.678 -0.5257 -0.3551 0.2229 48786TIP3 H117257 9.260 4.591 4.622 -1.0121 0.0128 -0.1824 48786TIP3 H217258 9.356 4.705 4.651 -1.1434 0.3037 -0.8636 48787TIP3 OH217259 4.906 3.335 3.490 0.0362 0.1442 0.6073 48787TIP3 H117260 4.900 3.288 3.407 -0.5813 1.0058 0.1416 48787TIP3 H217261 4.995 3.318 3.521 1.8867 3.1305 -2.3196 48788TIP3 OH217262 0.548 3.396 10.601 -0.0721 -0.2505 -0.2642 48788TIP3 H117263 0.634 3.432 10.579 0.7108 -0.7085 1.8065 48788TIP3 H217264 0.507 3.462 10.656 -0.4009 -0.6742 0.0069 48789TIP3 OH217265 4.884 5.184 13.017 -0.7088 0.1260 -0.2268 48789TIP3 H117266 4.938 5.216 12.944 -0.1280 -0.3762 -0.0229 48789TIP3 H217267 4.844 5.263 13.053 0.7740 0.6636 0.3249 48790TIP3 OH217268 6.366 2.633 11.663 0.1413 -0.5007 0.2302 48790TIP3 H117269 6.351 2.584 11.582 -0.6112 -0.7414 0.5050 48790TIP3 H217270 6.430 2.581 11.712 -0.2714 -0.9559 0.2943 48791TIP3 OH217271 6.647 5.661 15.246 0.2340 -0.3603 0.0347 48791TIP3 H117272 6.637 5.618 15.331 0.5595 -0.1817 0.1657 48791TIP3 H217273 6.703 5.737 15.264 -1.6610 1.0764 0.1038 48792TIP3 OH217274 1.655 4.385 5.360 -0.1904 -0.0339 0.5033 48792TIP3 H117275 1.711 4.462 5.352 -0.7500 0.3259 -0.1003 48792TIP3 H217276 1.640 4.375 5.454 -0.1017 0.5922 0.5902 48793TIP3 OH217277 1.877 0.764 10.922 0.3029 -0.0197 0.1845 48793TIP3 H117278 1.837 0.845 10.955 1.4493 0.8799 -0.5822 48793TIP3 H217279 1.808 0.725 10.868 -0.6980 -0.2201 1.5404 48794TIP3 OH217280 1.638 8.888 1.531 0.0152 -0.4205 0.0825 48794TIP3 H117281 1.702 8.927 1.590 0.2727 0.7131 -0.9169 48794TIP3 H217282 1.553 8.908 1.570 0.1791 0.4383 0.0122 48795TIP3 OH217283 6.741 6.936 12.977 0.0780 -0.0008 -0.6772 48795TIP3 H117284 6.797 6.931 12.900 0.7399 0.8799 -0.2817 48795TIP3 H217285 6.734 6.846 13.009 0.2005 -0.2963 -1.4758 48796TIP3 OH217286 3.540 5.244 12.879 0.7921 -0.5303 -0.5803 48796TIP3 H117287 3.513 5.286 12.961 0.0655 1.1937 -1.6633 48796TIP3 H217288 3.513 5.152 12.890 -0.3335 -0.0804 0.6619 48797TIP3 OH217289 4.136 3.489 3.436 0.9336 -0.1959 -0.1941 48797TIP3 H117290 4.060 3.543 3.458 0.8236 -0.6446 0.5909 48797TIP3 H217291 4.137 3.422 3.504 2.0700 -0.1565 -0.1609 48798TIP3 OH217292 2.134 8.331 5.708 -0.1757 -0.5928 -0.3174 48798TIP3 H117293 2.069 8.397 5.733 -0.2563 -0.6625 -0.3428 48798TIP3 H217294 2.097 8.290 5.630 1.2065 1.3060 -2.0596 48799TIP3 OH217295 3.455 9.430 0.750 -0.1753 0.5178 0.0055 48799TIP3 H117296 3.496 9.489 0.686 -0.1499 2.1624 1.4568 48799TIP3 H217297 3.365 9.462 0.757 -0.0374 0.6889 1.1367 48800TIP3 OH217298 9.875 6.716 12.377 0.7113 0.5726 0.1248 48800TIP3 H117299 9.789 6.746 12.407 1.2010 1.3689 0.7678 48800TIP3 H217300 9.921 6.796 12.352 0.2428 -0.0555 -3.1214 48801TIP3 OH217301 1.300 2.788 13.706 0.1991 0.7107 -0.2795 48801TIP3 H117302 1.373 2.727 13.691 2.4853 3.2811 -0.3245 48801TIP3 H217303 1.335 2.854 13.765 -1.8616 2.4834 -0.9101 48802TIP3 OH217304 0.153 1.451 13.571 -0.8989 -0.2356 -0.3567 48802TIP3 H117305 0.215 1.432 13.501 0.3060 0.5216 0.4620 48802TIP3 H217306 0.126 1.366 13.604 0.8994 -0.6163 0.2655 48803TIP3 OH217307 1.807 5.510 5.100 -0.3427 0.8003 0.2821 48803TIP3 H117308 1.817 5.436 5.159 0.3621 2.6259 2.6105 48803TIP3 H217309 1.713 5.514 5.081 -0.2191 -1.4937 -1.1144 48804TIP3 OH217310 8.441 4.803 1.883 -0.0292 0.3089 0.4624 48804TIP3 H117311 8.401 4.816 1.969 0.3959 0.4084 0.6474 48804TIP3 H217312 8.521 4.856 1.885 0.6281 -0.6323 0.4596 48805TIP3 OH217313 11.563 7.046 1.074 0.5837 -0.1330 0.1438 48805TIP3 H117314 11.479 7.058 1.031 0.6231 0.7019 0.2864 48805TIP3 H217315 11.591 6.958 1.047 -0.7355 -0.7934 0.8236 48806TIP3 OH217316 11.359 3.810 2.960 -0.2966 -0.4651 -0.2747 48806TIP3 H117317 11.379 3.897 2.925 -0.5494 -0.0388 0.6053 48806TIP3 H217318 11.294 3.826 3.028 0.6319 -1.1821 0.8230 48807TIP3 OH217319 1.412 2.575 12.543 -0.7442 -0.0487 0.1126 48807TIP3 H117320 1.416 2.520 12.465 -0.6593 -1.4974 1.1042 48807TIP3 H217321 1.318 2.588 12.558 -0.7763 -0.3574 0.1755 48808TIP3 OH217322 10.627 4.732 0.971 0.0207 0.3340 0.0482 48808TIP3 H117323 10.661 4.716 1.059 -0.1467 2.4465 0.5455 48808TIP3 H217324 10.549 4.677 0.966 0.2459 -0.1101 1.0916 48809TIP3 OH217325 4.850 1.821 0.299 -0.2307 1.2596 0.3214 48809TIP3 H117326 4.945 1.830 0.307 0.1069 0.1103 -1.7616 48809TIP3 H217327 4.823 1.895 0.244 -0.0793 0.0224 -1.4937 48810TIP3 OH217328 11.215 5.334 13.296 0.1219 0.4460 -0.4286 48810TIP3 H117329 11.268 5.289 13.230 -0.3002 -0.0551 -0.4253 48810TIP3 H217330 11.180 5.410 13.249 0.8744 0.8135 -0.4183 48811TIP3 OH217331 2.168 9.233 12.504 0.6182 -0.0570 0.5058 48811TIP3 H117332 2.143 9.299 12.567 -0.5213 0.8540 -0.8422 48811TIP3 H217333 2.096 9.170 12.503 0.0292 0.5909 -0.7197 48812TIP3 OH217334 4.901 6.723 13.886 0.5104 0.9192 0.0231 48812TIP3 H117335 4.810 6.700 13.873 1.6354 -3.4744 -1.7493 48812TIP3 H217336 4.913 6.722 13.981 -0.4681 -3.0647 0.2569 48813TIP3 OH217337 4.926 8.239 13.768 0.0740 0.1987 0.1384 48813TIP3 H117338 4.935 8.250 13.673 0.6333 2.7976 0.4383 48813TIP3 H217339 4.962 8.152 13.785 0.8046 0.0420 -1.9296 48814TIP3 OH217340 12.013 5.849 1.765 0.2213 -0.4412 0.8855 48814TIP3 H117341 12.057 5.921 1.721 1.0126 -0.0931 2.1927 48814TIP3 H217342 11.930 5.886 1.796 0.1467 -0.3931 0.6296 48815TIP3 OH217343 11.265 4.421 3.092 0.1395 0.2573 -0.4044 48815TIP3 H117344 11.225 4.348 3.045 -1.6824 1.7833 -1.3718 48815TIP3 H217345 11.204 4.439 3.163 1.3820 -0.1331 0.7920 48816TIP3 OH217346 7.243 1.261 11.307 -0.1344 -0.0787 0.3803 48816TIP3 H117347 7.204 1.238 11.223 -0.3379 -0.3202 0.5409 48816TIP3 H217348 7.194 1.210 11.371 -1.0536 1.2843 0.8176 48817TIP3 OH217349 1.094 4.293 0.265 -0.3126 -0.6569 0.2654 48817TIP3 H117350 1.070 4.207 0.299 -1.9937 -0.7782 -1.1096 48817TIP3 H217351 1.045 4.354 0.319 0.2656 -0.5870 0.7245 48818TIP3 OH217352 5.606 0.752 14.242 0.0157 0.0823 0.0759 48818TIP3 H117353 5.637 0.826 14.294 -1.3786 0.7686 -0.0311 48818TIP3 H217354 5.577 0.688 14.306 -0.4739 0.3909 0.1709 48819TIP3 OH217355 8.828 8.829 11.067 -0.6133 -0.5204 -0.3951 48819TIP3 H117356 8.843 8.834 11.162 -2.5221 -0.9028 -0.0343 48819TIP3 H217357 8.914 8.843 11.029 0.1267 0.1334 1.3884 48820TIP3 OH217358 8.033 6.747 9.507 -0.9296 -0.0984 -0.0974 48820TIP3 H117359 7.979 6.673 9.535 -1.0473 0.9947 2.8361 48820TIP3 H217360 8.095 6.761 9.579 0.4054 1.4487 -1.4549 48821TIP3 OH217361 9.512 9.599 10.379 -0.4048 -0.1938 0.1105 48821TIP3 H117362 9.596 9.615 10.421 0.1658 1.0306 -1.3924 48821TIP3 H217363 9.450 9.652 10.428 -0.4962 -1.6446 1.6767 48822TIP3 OH217364 2.414 9.607 4.204 -0.2130 0.3841 0.4461 48822TIP3 H117365 2.384 9.594 4.114 0.8667 -0.7374 0.2276 48822TIP3 H217366 2.342 9.575 4.258 0.7550 -3.0962 -0.0689 48823TIP3 OH217367 11.385 3.556 13.033 0.2667 -0.0654 0.1672 48823TIP3 H117368 11.366 3.489 12.967 0.8029 -1.2482 1.1586 48823TIP3 H217369 11.351 3.520 13.115 2.8859 -0.4064 1.2329 48824TIP3 OH217370 3.306 2.283 11.450 -0.3457 0.1088 0.3799 48824TIP3 H117371 3.259 2.323 11.523 1.2768 -0.9958 2.1284 48824TIP3 H217372 3.302 2.189 11.468 -1.4911 -0.3607 -2.0143 48825TIP3 OH217373 7.916 3.394 14.321 -0.1165 -0.1352 -0.0608 48825TIP3 H117374 7.845 3.458 14.323 1.0697 1.4529 -2.5651 48825TIP3 H217375 7.981 3.428 14.382 -0.3550 -0.0385 0.1384 48826TIP3 OH217376 3.328 10.459 11.329 -0.3389 0.1226 0.1856 48826TIP3 H117377 3.350 10.405 11.404 -2.0855 -0.2646 0.4603 48826TIP3 H217378 3.406 10.458 11.274 0.4611 -0.7496 1.3138 48827TIP3 OH217379 5.970 5.951 10.060 0.2666 0.0375 0.2434 48827TIP3 H117380 6.010 6.003 9.991 0.6268 0.2898 0.6338 48827TIP3 H217381 5.932 5.875 10.015 1.0715 -0.1428 -0.1480 48828TIP3 OH217382 3.447 6.298 13.189 -0.1469 -0.4278 0.1326 48828TIP3 H117383 3.504 6.342 13.127 -1.7605 0.6110 -0.6752 48828TIP3 H217384 3.369 6.275 13.138 -0.2593 -2.3171 1.0558 48829TIP3 OH217385 6.526 4.226 4.582 0.1900 0.1821 -0.5594 48829TIP3 H117386 6.459 4.295 4.576 0.8726 0.7737 -1.5514 48829TIP3 H217387 6.515 4.175 4.502 0.8342 0.1989 -0.6612 48830TIP3 OH217388 10.458 11.143 4.745 -0.4599 0.0158 0.2448 48830TIP3 H117389 10.456 11.185 4.831 0.5549 -0.3891 0.4743 48830TIP3 H217390 10.410 11.203 4.688 0.2609 1.0900 0.7394 48831TIP3 OH217391 9.281 12.033 3.265 -0.5237 0.1064 -0.1512 48831TIP3 H117392 9.265 11.986 3.183 0.4177 -1.2328 0.4039 48831TIP3 H217393 9.197 12.032 3.310 -0.1988 -2.4811 0.5429 48832TIP3 OH217394 8.520 9.859 15.237 -0.1613 0.1032 0.3165 48832TIP3 H117395 8.432 9.863 15.274 -0.3737 -1.2898 0.0172 48832TIP3 H217396 8.517 9.920 15.163 -0.3587 1.3179 1.3084 48833TIP3 OH217397 1.529 3.323 1.150 0.3630 -0.5310 0.7059 48833TIP3 H117398 1.539 3.409 1.108 0.5803 -0.3799 1.0613 48833TIP3 H217399 1.505 3.344 1.240 0.8083 -0.8347 0.9000 48834TIP3 OH217400 5.366 7.036 0.229 -0.0388 0.2550 -0.4211 48834TIP3 H117401 5.304 6.984 0.282 0.7391 -0.5679 -0.2941 48834TIP3 H217402 5.398 7.103 0.290 1.4954 -1.2038 0.4564 48835TIP3 OH217403 7.028 9.412 13.352 0.1678 1.1777 0.4022 48835TIP3 H117404 7.008 9.394 13.260 1.5002 0.7820 0.1616 48835TIP3 H217405 6.946 9.445 13.389 -0.1171 2.3687 -1.1898 48836TIP3 OH217406 1.222 3.314 11.076 0.2880 0.3328 -0.2671 48836TIP3 H117407 1.281 3.352 11.141 0.4925 -0.1638 -0.1566 48836TIP3 H217408 1.224 3.220 11.094 -1.8364 0.4379 0.8234 48837TIP3 OH217409 6.122 7.260 13.374 0.4297 -0.2857 0.7615 48837TIP3 H117410 6.109 7.355 13.365 0.1365 -0.3260 0.7739 48837TIP3 H217411 6.214 7.252 13.402 0.6018 -0.0323 0.2785 48838TIP3 OH217412 4.593 10.485 1.110 -0.2626 -0.0391 0.0875 48838TIP3 H117413 4.603 10.580 1.112 1.0579 -0.1273 -0.7395 48838TIP3 H217414 4.617 10.456 1.198 1.0985 0.2785 -0.1597 48839TIP3 OH217415 11.953 8.068 13.139 0.1631 0.5450 0.6265 48839TIP3 H117416 12.033 8.036 13.097 0.2730 1.9763 -0.3431 48839TIP3 H217417 11.972 8.160 13.159 -1.6604 1.3180 -0.8402 48840TIP3 OH217418 2.111 5.357 13.564 -0.3671 0.3892 0.3981 48840TIP3 H117419 2.035 5.298 13.562 0.3821 -0.5872 -1.0168 48840TIP3 H217420 2.074 5.445 13.557 -1.3710 -0.0700 -0.2706 48841TIP3 OH217421 7.337 11.369 2.978 -0.0183 0.3321 0.1661 48841TIP3 H117422 7.362 11.461 2.980 -1.3032 0.7308 2.7383 48841TIP3 H217423 7.253 11.367 2.932 -0.0129 0.4664 0.1517 48842TIP3 OH217424 6.335 9.571 9.995 -0.7080 0.8171 -0.5279 48842TIP3 H117425 6.334 9.477 10.014 1.0247 1.2093 2.1172 48842TIP3 H217426 6.273 9.608 10.058 -0.5462 1.5395 -0.7952 48843TIP3 OH217427 8.227 11.738 11.262 0.0325 0.4194 0.5582 48843TIP3 H117428 8.169 11.708 11.331 -0.9179 -0.2872 -0.5068 48843TIP3 H217429 8.314 11.740 11.302 -0.3475 -0.8943 1.5008 48844TIP3 OH217430 10.501 2.579 10.447 0.0317 -0.1784 0.2184 48844TIP3 H117431 10.473 2.501 10.495 1.7144 0.0877 1.7690 48844TIP3 H217432 10.537 2.545 10.365 -1.2106 -0.8229 -0.0777 48845TIP3 OH217433 5.803 1.462 10.591 0.0416 -0.1851 -0.4854 48845TIP3 H117434 5.855 1.540 10.577 -2.1071 1.7059 1.2610 48845TIP3 H217435 5.803 1.449 10.686 -2.1474 -0.3736 -0.4406 48846TIP3 OH217436 11.575 2.884 9.497 -0.0396 0.3025 -0.3990 48846TIP3 H117437 11.599 2.973 9.469 -0.6494 0.0802 -1.7530 48846TIP3 H217438 11.491 2.868 9.453 -1.2378 0.0058 1.8690 48847TIP3 OH217439 7.412 0.713 15.161 -0.1139 -0.6092 0.3485 48847TIP3 H117440 7.343 0.771 15.191 -1.6759 -2.1564 -0.1061 48847TIP3 H217441 7.397 0.703 15.067 1.3652 -0.1877 0.0353 48848TIP3 OH217442 12.068 0.667 13.367 0.4366 0.4811 0.3912 48848TIP3 H117443 12.080 0.580 13.406 0.9431 -0.6421 -2.0432 48848TIP3 H217444 11.973 0.677 13.361 0.2808 -1.3979 -2.1200 48849TIP3 OH217445 1.418 7.982 2.594 0.5320 -0.0970 -0.0308 48849TIP3 H117446 1.438 7.894 2.563 -1.6642 -0.3264 -0.9668 48849TIP3 H217447 1.328 7.998 2.564 0.0682 1.5985 2.0453 48850TIP3 OH217448 3.679 8.374 3.408 -0.0714 0.0114 -0.4276 48850TIP3 H117449 3.643 8.423 3.482 1.9563 1.3455 -0.2465 48850TIP3 H217450 3.740 8.312 3.448 -1.1441 -1.3604 -0.8158 48851TIP3 OH217451 8.009 6.412 11.949 -0.0492 0.1044 -0.0002 48851TIP3 H117452 8.085 6.355 11.939 0.6241 0.9411 0.2079 48851TIP3 H217453 8.033 6.493 11.903 -1.3582 -0.1057 -1.1081 48852TIP3 OH217454 3.145 6.245 12.513 0.2021 0.1564 -0.7110 48852TIP3 H117455 3.092 6.270 12.588 0.8467 3.5223 -1.1933 48852TIP3 H217456 3.218 6.195 12.550 -0.7680 -0.3508 0.5516 48853TIP3 OH217457 8.742 2.400 9.620 0.0686 0.3298 -0.2616 48853TIP3 H117458 8.836 2.400 9.599 -0.1807 -0.7616 -1.4713 48853TIP3 H217459 8.722 2.309 9.642 -0.9740 0.2767 -1.3379 48854TIP3 OH217460 3.158 0.296 15.105 0.3671 0.0799 -0.3581 48854TIP3 H117461 3.251 0.293 15.082 0.0480 0.4452 -1.7908 48854TIP3 H217462 3.138 0.207 15.133 1.3143 0.1791 0.7095 48855TIP3 OH217463 5.351 3.921 4.457 0.2948 -0.4716 -0.1293 48855TIP3 H117464 5.367 3.974 4.379 0.0798 -0.0725 0.0954 48855TIP3 H217465 5.434 3.878 4.475 0.1211 -1.2706 -1.1013 48856TIP3 OH217466 10.971 5.536 2.943 -0.1206 -0.0125 0.2845 48856TIP3 H117467 11.058 5.499 2.956 1.3478 1.7475 -3.1617 48856TIP3 H217468 10.911 5.461 2.950 2.2220 -2.3355 -2.1478 48857TIP3 OH217469 10.060 0.688 10.879 0.0824 0.0545 -0.2422 48857TIP3 H117470 10.048 0.758 10.815 -1.7459 -1.2674 -1.4500 48857TIP3 H217471 10.154 0.674 10.883 0.3429 1.4264 -1.2456 48858TIP3 OH217472 8.339 7.355 4.641 -0.5226 -0.7281 -0.0258 48858TIP3 H117473 8.333 7.382 4.549 -1.1004 -0.9860 -0.0677 48858TIP3 H217474 8.317 7.262 4.639 1.7968 -1.3573 0.0527 48859TIP3 OH217475 0.677 9.632 14.452 0.1390 -0.4148 -0.3246 48859TIP3 H117476 0.713 9.719 14.468 -0.4462 -0.3243 0.5459 48859TIP3 H217477 0.742 9.571 14.488 0.2027 -0.3122 -0.2679 48860TIP3 OH217478 3.988 1.717 11.742 0.2258 -0.0155 0.5183 48860TIP3 H117479 3.965 1.759 11.825 -1.0694 -0.7028 0.5353 48860TIP3 H217480 3.997 1.624 11.763 -1.3823 -0.3986 -0.3013 48861TIP3 OH217481 11.511 1.668 1.343 0.0799 1.0919 -0.4499 48861TIP3 H117482 11.594 1.715 1.331 0.1393 0.6605 -2.0567 48861TIP3 H217483 11.470 1.670 1.256 -2.1554 2.2806 0.5348 48862TIP3 OH217484 11.632 2.208 4.381 0.2486 0.2887 -0.6407 48862TIP3 H117485 11.671 2.136 4.430 1.3897 2.1643 1.4014 48862TIP3 H217486 11.706 2.253 4.341 -0.4531 0.3567 -1.9261 48863TIP3 OH217487 10.310 8.309 3.924 0.0248 0.2499 0.1102 48863TIP3 H117488 10.379 8.253 3.958 0.7366 0.7700 -0.4513 48863TIP3 H217489 10.350 8.396 3.917 -0.9120 0.7273 0.5097 48864TIP3 OH217490 10.442 8.983 4.144 0.0357 -0.1010 0.0989 48864TIP3 H117491 10.433 9.078 4.158 0.1250 -0.3811 2.6841 48864TIP3 H217492 10.536 8.967 4.158 0.0307 -0.5574 -0.4123 48865TIP3 OH217493 3.167 9.159 2.130 -0.0362 -0.2230 0.2259 48865TIP3 H117494 3.170 9.066 2.108 1.6470 -0.1388 -0.0243 48865TIP3 H217495 3.135 9.161 2.220 1.0143 -1.1373 0.6436 48866TIP3 OH217496 4.387 2.826 2.969 0.0978 -0.0872 0.5001 48866TIP3 H117497 4.432 2.771 3.033 0.7072 1.1274 1.1473 48866TIP3 H217498 4.454 2.846 2.903 0.1366 0.5633 0.7236 48867TIP3 OH217499 5.500 5.285 1.976 -0.0936 0.4930 0.3507 48867TIP3 H117500 5.524 5.233 2.052 0.3681 -1.3896 -1.0006 48867TIP3 H217501 5.413 5.252 1.952 -2.0282 3.6842 2.1724 48868TIP3 OH217502 9.178 5.010 9.696 -0.2478 -0.2376 -0.4985 48868TIP3 H117503 9.093 4.988 9.734 0.1756 -1.5224 -0.2559 48868TIP3 H217504 9.235 4.939 9.723 1.6649 1.9904 1.7618 48869TIP3 OH217505 9.621 8.762 10.168 -0.0298 -0.6755 0.5708 48869TIP3 H117506 9.662 8.793 10.249 -0.4547 1.4428 0.0599 48869TIP3 H217507 9.593 8.673 10.186 -1.0828 0.1016 3.1436 48870TIP3 OH217508 1.082 1.364 10.982 0.2876 -0.3994 -0.7209 48870TIP3 H117509 1.032 1.303 11.036 0.9373 -0.8244 -0.5854 48870TIP3 H217510 1.120 1.426 11.044 -2.3065 1.6450 -1.0408 48871TIP3 OH217511 0.938 7.516 5.261 -0.7043 -0.1330 -0.2863 48871TIP3 H117512 1.015 7.570 5.278 1.1524 -2.3466 -1.1546 48871TIP3 H217513 0.908 7.490 5.348 1.1107 -1.2628 0.0602 48872TIP3 OH217514 2.883 5.781 1.256 0.1957 0.0625 -0.4129 48872TIP3 H117515 2.812 5.718 1.269 -0.6031 1.0389 0.1106 48872TIP3 H217516 2.865 5.818 1.169 -0.0725 0.4806 -0.1789 48873TIP3 OH217517 4.380 8.515 1.034 0.0425 -1.1501 -0.1504 48873TIP3 H117518 4.356 8.424 1.053 1.1712 -1.6092 -0.8431 48873TIP3 H217519 4.424 8.511 0.949 1.9630 -0.2730 0.7607 48874TIP3 OH217520 6.508 10.792 13.676 -0.8422 -0.1633 -0.2883 48874TIP3 H117521 6.522 10.806 13.582 0.0333 -0.4351 -0.2067 48874TIP3 H217522 6.505 10.697 13.686 -0.8334 -0.1370 -0.0314 48875TIP3 OH217523 2.928 9.786 5.365 -0.3139 -0.3939 0.0986 48875TIP3 H117524 2.887 9.707 5.330 -2.2265 -0.9708 3.2099 48875TIP3 H217525 3.009 9.755 5.406 1.1488 0.0528 -2.2422 48876TIP3 OH217526 3.761 10.530 4.385 0.3109 0.0798 0.0270 48876TIP3 H117527 3.775 10.441 4.354 0.2551 0.1835 -0.2941 48876TIP3 H217528 3.848 10.567 4.393 0.4198 -0.3872 1.3113 48877TIP3 OH217529 8.701 11.154 12.684 0.2176 0.2659 0.4956 48877TIP3 H117530 8.753 11.136 12.762 1.2775 1.7922 0.1881 48877TIP3 H217531 8.721 11.082 12.624 0.3748 -0.2445 1.1562 48878TIP3 OH217532 11.376 8.705 12.622 -0.5079 -0.3268 0.3940 48878TIP3 H117533 11.303 8.711 12.561 -1.1702 1.5781 1.3218 48878TIP3 H217534 11.337 8.674 12.703 0.2577 -2.1657 0.1235 48879TIP3 OH217535 5.789 9.094 14.272 0.2676 0.1799 -0.3362 48879TIP3 H117536 5.777 9.003 14.297 2.9479 -0.2687 -0.4028 48879TIP3 H217537 5.870 9.121 14.315 1.0864 1.6189 -2.5874 48880TIP3 OH217538 7.266 3.264 0.107 0.5178 0.2842 0.5739 48880TIP3 H117539 7.239 3.327 0.041 -0.0031 0.2614 0.7662 48880TIP3 H217540 7.326 3.313 0.164 0.7206 0.3886 0.2766 48881TIP3 OH217541 1.538 6.979 9.580 0.2858 -0.0224 0.1506 48881TIP3 H117542 1.541 6.900 9.527 0.5485 -0.1101 0.2973 48881TIP3 H217543 1.453 6.974 9.625 0.7046 -0.6971 0.8875 48882TIP3 OH217544 7.054 5.551 12.400 -0.2786 0.0894 -0.8953 48882TIP3 H117545 6.987 5.488 12.424 0.3974 -0.0721 0.6945 48882TIP3 H217546 7.107 5.507 12.333 -1.6983 0.2188 -2.1504 48883TIP3 OH217547 9.990 10.049 13.868 0.2896 0.3937 0.2292 48883TIP3 H117548 10.059 10.106 13.834 -0.6839 1.9821 0.7666 48883TIP3 H217549 9.930 10.038 13.794 1.0437 -0.8857 -0.2027 48884TIP3 OH217550 12.109 5.802 4.715 -0.1606 -0.8892 -0.0749 48884TIP3 H117551 12.115 5.758 4.630 1.5180 -0.5439 -0.1630 48884TIP3 H217552 0.038 5.881 4.705 -0.7698 -0.3204 0.9961 48885TIP3 OH217553 10.468 5.298 3.989 0.0154 -0.2225 -0.5778 48885TIP3 H117554 10.473 5.216 4.038 0.2208 -0.2342 -0.6211 48885TIP3 H217555 10.558 5.321 3.969 -0.0523 -0.0793 -0.7251 48886TIP3 OH217556 2.871 11.616 6.516 -0.5527 0.2439 0.1209 48886TIP3 H117557 2.926 11.630 6.594 -0.3120 -0.1011 0.0152 48886TIP3 H217558 2.907 11.676 6.450 -1.8302 1.8165 0.7814 48887TIP3 OH217559 11.940 10.507 14.043 -0.7740 -0.2652 0.1794 48887TIP3 H117560 11.858 10.556 14.040 -1.2723 -1.1022 -0.0362 48887TIP3 H217561 11.947 10.466 13.957 1.2866 2.0356 -0.8466 48888TIP3 OH217562 11.589 8.529 5.221 0.2438 0.4493 0.0618 48888TIP3 H117563 11.634 8.610 5.242 -0.7910 1.3329 -0.9376 48888TIP3 H217564 11.590 8.525 5.125 0.1420 -0.6504 0.0846 48889TIP3 OH217565 4.275 0.051 12.311 -0.1144 0.3284 0.2843 48889TIP3 H117566 4.209 0.015 12.370 0.7292 -2.3647 -0.2909 48889TIP3 H217567 4.225 0.102 12.248 -1.5919 -1.0287 0.2993 48890TIP3 OH217568 6.376 11.080 12.158 -0.1243 -0.2534 -0.0062 48890TIP3 H117569 6.356 11.121 12.074 -0.2436 1.8226 0.9608 48890TIP3 H217570 6.471 11.084 12.165 0.0006 -1.7254 -0.6295 48891TIP3 OH217571 4.656 1.615 2.957 0.6452 0.0352 0.4417 48891TIP3 H117572 4.577 1.615 3.013 -0.2552 -0.6931 -0.7855 48891TIP3 H217573 4.689 1.525 2.964 1.2985 0.2978 0.8227 48892TIP3 OH217574 5.335 1.353 4.378 -0.1115 -0.0557 0.2204 48892TIP3 H117575 5.336 1.439 4.338 -1.7560 0.8341 1.9372 48892TIP3 H217576 5.250 1.316 4.354 1.5470 -2.4476 -2.7419 48893TIP3 OH217577 9.770 3.090 5.043 -0.0868 -0.5745 0.0370 48893TIP3 H117578 9.852 3.094 5.091 -0.1244 -0.4388 0.0901 48893TIP3 H217579 9.792 3.122 4.955 -0.2667 0.3006 0.3017 48894TIP3 OH217580 9.083 11.828 1.186 0.4554 0.1337 -0.7089 48894TIP3 H117581 9.174 11.834 1.215 0.3355 0.9016 -0.4639 48894TIP3 H217582 9.074 11.899 1.122 -0.3024 0.8664 0.1896 48895TIP3 OH217583 3.077 10.615 11.336 -0.1298 0.3333 -0.0517 48895TIP3 H117584 3.151 10.564 11.368 0.5522 1.4260 0.1564 48895TIP3 H217585 3.040 10.655 11.415 -0.9192 -0.1684 -0.1594 48896TIP3 OH217586 10.518 9.504 5.151 0.1284 0.5405 -0.4373 48896TIP3 H117587 10.517 9.593 5.184 0.1466 0.3711 0.0259 48896TIP3 H217588 10.443 9.499 5.091 0.4510 1.0234 -0.8887 48897TIP3 OH217589 1.543 1.163 3.381 1.0629 0.0821 -0.2252 48897TIP3 H117590 1.570 1.186 3.470 -2.0761 1.2439 0.5585 48897TIP3 H217591 1.563 1.240 3.329 -0.4425 0.8931 0.3262 48898TIP3 OH217592 9.553 6.124 14.936 -0.2390 0.1568 0.5729 48898TIP3 H117593 9.557 6.043 14.886 0.2724 -0.4828 1.6088 48898TIP3 H217594 9.473 6.117 14.988 0.2292 -0.0696 1.2771 48899TIP3 OH217595 12.048 4.374 3.204 0.0737 0.2332 0.3501 48899TIP3 H117596 11.979 4.410 3.261 -0.7192 1.3777 -1.2574 48899TIP3 H217597 12.003 4.305 3.154 0.4318 0.1308 0.1708 48900TIP3 OH217598 6.141 4.293 2.304 -0.1891 0.0037 0.4722 48900TIP3 H117599 6.080 4.258 2.239 1.2272 1.5321 -1.8431 48900TIP3 H217600 6.191 4.217 2.333 -0.8894 -0.7297 -0.1888 48901TIP3 OH217601 2.537 9.174 1.590 -0.3037 0.3032 -0.3191 48901TIP3 H117602 2.455 9.217 1.564 0.2018 1.0946 -0.6231 48901TIP3 H217603 2.590 9.173 1.510 0.3082 0.5481 0.0785 48902TIP3 OH217604 2.725 2.808 13.046 -0.0010 -0.4282 -0.8644 48902TIP3 H117605 2.654 2.750 13.020 -0.2738 0.6627 -2.6956 48902TIP3 H217606 2.781 2.815 12.969 1.3359 -0.1345 0.0930 48903TIP3 OH217607 1.973 11.476 14.159 -0.1337 0.3010 -0.0213 48903TIP3 H117608 1.925 11.513 14.233 1.3237 -1.9136 2.1755 48903TIP3 H217609 1.954 11.382 14.162 0.7326 0.0149 -1.9058 48904TIP3 OH217610 8.690 10.801 4.468 -0.2262 -0.4469 0.3686 48904TIP3 H117611 8.781 10.778 4.488 0.4422 1.9983 0.4704 48904TIP3 H217612 8.696 10.850 4.386 -1.2710 0.9023 1.0762 48905TIP3 OH217613 10.403 9.862 10.564 0.3638 -0.3641 -0.1375 48905TIP3 H117614 10.475 9.862 10.502 0.3259 2.4519 -0.2829 48905TIP3 H217615 10.432 9.920 10.635 -0.8666 -0.9988 0.9337 48906TIP3 OH217616 4.633 6.118 11.477 0.1627 0.5167 -0.6181 48906TIP3 H117617 4.691 6.116 11.401 -0.7299 0.6713 -1.3312 48906TIP3 H217618 4.581 6.038 11.469 1.3768 -0.4610 0.9216 48907TIP3 OH217619 4.999 10.387 3.596 -0.6020 0.0232 -0.1754 48907TIP3 H117620 5.083 10.357 3.631 -0.2521 0.0366 -0.9599 48907TIP3 H217621 4.946 10.408 3.673 0.8534 2.0676 0.3454 48908TIP3 OH217622 8.694 0.487 4.362 0.1616 -0.1062 -0.4817 48908TIP3 H117623 8.721 0.451 4.277 0.3513 -1.3805 0.0921 48908TIP3 H217624 8.690 0.411 4.420 -0.4107 0.6821 0.5445 48909TIP3 OH217625 6.197 2.233 1.736 0.0824 0.2914 0.2594 48909TIP3 H117626 6.148 2.315 1.738 1.1030 0.9496 -0.5987 48909TIP3 H217627 6.199 2.205 1.828 0.2722 1.5812 0.6843 48910TIP3 OH217628 8.067 9.575 12.215 -0.4029 0.1273 0.2377 48910TIP3 H117629 7.985 9.599 12.172 0.3319 -1.0487 -1.9568 48910TIP3 H217630 8.134 9.582 12.146 0.8238 -1.9829 1.0982 48911TIP3 OH217631 0.295 5.913 2.612 0.1303 -0.5060 0.4021 48911TIP3 H117632 0.270 5.932 2.702 -2.0215 0.2016 -0.2759 48911TIP3 H217633 0.226 5.856 2.579 1.0953 -1.0901 -0.6998 48912TIP3 OH217634 4.159 0.235 0.913 0.7222 0.1588 -0.1912 48912TIP3 H117635 4.127 0.191 0.991 -0.1455 0.1476 -0.5349 48912TIP3 H217636 4.253 0.222 0.914 0.5176 -1.5232 -0.1629 48913TIP3 OH217637 3.288 3.784 10.496 0.7257 0.0963 -0.8250 48913TIP3 H117638 3.224 3.845 10.533 -0.6013 -2.0678 0.7441 48913TIP3 H217639 3.237 3.728 10.438 1.4156 -0.8545 -0.5521 48914TIP3 OH217640 2.780 10.070 3.673 0.1403 0.1572 -0.3100 48914TIP3 H117641 2.749 10.154 3.706 0.5375 0.3253 -0.3562 48914TIP3 H217642 2.839 10.092 3.601 0.2228 -0.1596 -0.3435 48915TIP3 OH217643 11.165 1.489 4.773 -0.4009 0.3018 -0.3735 48915TIP3 H117644 11.123 1.533 4.848 -1.3890 -0.7885 -0.2542 48915TIP3 H217645 11.242 1.447 4.810 0.0858 1.2156 -0.3254 48916TIP3 OH217646 9.061 1.370 13.128 0.2166 -0.0298 -0.1099 48916TIP3 H117647 9.128 1.395 13.064 0.3151 1.8426 0.6569 48916TIP3 H217648 8.979 1.395 13.088 0.1643 -0.1295 -0.0651 48917TIP3 OH217649 10.626 4.392 3.682 0.0314 0.5467 0.1635 48917TIP3 H117650 10.534 4.419 3.679 0.2628 1.2813 -1.2658 48917TIP3 H217651 10.674 4.471 3.706 0.2193 -0.1175 2.0950 48918TIP3 OH217652 7.469 10.497 4.774 -0.0431 0.3697 -0.0046 48918TIP3 H117653 7.495 10.524 4.862 0.1620 3.1313 -0.8161 48918TIP3 H217654 7.550 10.466 4.733 0.3810 1.4000 0.0267 48919TIP3 OH217655 4.521 6.085 14.081 0.0639 0.6413 0.6650 48919TIP3 H117656 4.607 6.080 14.040 0.1741 0.8316 0.8711 48919TIP3 H217657 4.461 6.053 14.014 0.4067 -0.5032 0.8811 48920TIP3 OH217658 7.209 2.868 5.294 -0.4966 -0.2542 -0.5563 48920TIP3 H117659 7.190 2.795 5.237 -1.5005 1.2958 -2.3211 48920TIP3 H217660 7.294 2.901 5.264 -0.2154 -0.4533 -0.0012 48921TIP3 OH217661 11.903 10.580 11.242 0.3014 0.1771 -0.2764 48921TIP3 H117662 11.989 10.610 11.274 0.5629 0.7840 -1.4903 48921TIP3 H217663 11.908 10.485 11.249 1.5772 0.1190 -1.4830 48922TIP3 OH217664 10.549 0.181 14.835 -0.1529 -0.0063 0.3270 48922TIP3 H117665 10.626 0.220 14.877 -0.2502 0.8441 -0.2560 48922TIP3 H217666 10.572 0.089 14.825 0.0060 -0.1736 1.9192 48923TIP3 OH217667 1.855 11.060 4.698 0.8131 0.6354 0.4668 48923TIP3 H117668 1.874 11.098 4.612 -0.1287 -1.2823 -0.6554 48923TIP3 H217669 1.908 10.980 4.701 -0.3958 -0.1753 0.9584 48924TIP3 OH217670 11.458 6.188 14.793 -0.4225 -0.3061 -0.2788 48924TIP3 H117671 11.446 6.099 14.759 2.3718 -0.0953 -2.1912 48924TIP3 H217672 11.505 6.176 14.875 0.8401 -0.6286 -1.0179 48925TIP3 OH217673 3.403 0.071 13.779 0.5057 -0.5115 0.5452 48925TIP3 H117674 3.487 0.061 13.734 0.3977 -0.4502 0.3270 48925TIP3 H217675 3.426 0.095 13.868 0.7304 -1.0244 0.6280 48926TIP3 OH217676 3.326 0.902 2.923 -0.4974 -0.1661 -0.3217 48926TIP3 H117677 3.257 0.881 2.986 -1.7641 0.2958 -1.5086 48926TIP3 H217678 3.391 0.832 2.934 -2.4000 -2.1314 -0.9809 48927TIP3 OH217679 8.973 4.680 4.295 -0.3578 0.6617 0.2977 48927TIP3 H117680 8.967 4.770 4.261 -1.4785 2.3490 4.3394 48927TIP3 H217681 9.066 4.669 4.318 -0.1329 0.5558 -0.6131 48928TIP3 OH217682 7.141 7.986 12.354 0.8714 -0.0767 -0.0970 48928TIP3 H117683 7.084 8.005 12.280 2.3017 2.7185 -0.6276 48928TIP3 H217684 7.110 7.902 12.388 -2.5920 0.6137 -1.1753 48929TIP3 OH217685 9.742 9.203 2.501 -0.1034 0.1665 0.7834 48929TIP3 H117686 9.819 9.242 2.459 -0.1569 -0.1111 0.4157 48929TIP3 H217687 9.733 9.250 2.584 -1.2597 2.2852 -0.4312 48930TIP3 OH217688 5.293 6.577 0.326 0.2149 -0.5523 0.1328 48930TIP3 H117689 5.353 6.508 0.296 1.3015 -0.2090 1.4391 48930TIP3 H217690 5.268 6.623 0.246 -1.3703 -3.0519 -0.9435 48931TIP3 OH217691 10.937 9.336 14.698 0.4719 -0.3614 -0.3835 48931TIP3 H117692 11.024 9.322 14.659 1.3190 -0.8089 1.5673 48931TIP3 H217693 10.936 9.429 14.721 -0.0654 -0.0753 -1.5093 48932TIP3 OH217694 7.946 2.218 0.245 0.6343 0.0340 0.0032 48932TIP3 H117695 7.908 2.306 0.242 -0.1893 -0.1867 2.0794 48932TIP3 H217696 7.883 2.166 0.295 1.3761 -1.6024 -0.6903 48933TIP3 OH217697 5.983 2.540 11.128 0.5075 -0.1724 -0.2852 48933TIP3 H117698 6.074 2.511 11.135 0.1218 -1.1014 1.2458 48933TIP3 H217699 5.952 2.548 11.218 -1.1066 -0.4653 -0.7713 48934TIP3 OH217700 1.009 5.329 13.588 0.0991 -0.2663 0.2876 48934TIP3 H117701 0.975 5.293 13.506 1.6095 2.0054 -1.4416 48934TIP3 H217702 0.946 5.395 13.614 -0.1415 -0.6636 0.7386 48935TIP3 OH217703 10.431 9.415 10.934 -0.3587 0.0652 0.2158 48935TIP3 H117704 10.522 9.398 10.909 -0.1761 2.1534 -0.7604 48935TIP3 H217705 10.379 9.360 10.876 0.2436 -1.1405 0.7773 48936TIP3 OH217706 3.190 1.907 10.535 -0.3131 -0.2312 0.3568 48936TIP3 H117707 3.214 1.933 10.446 -0.5822 -1.4929 -0.1118 48936TIP3 H217708 3.271 1.871 10.572 -0.0341 0.8947 0.8681 48937TIP3 OH217709 9.601 7.537 15.123 0.0144 0.0539 0.1647 48937TIP3 H117710 9.645 7.463 15.166 1.8616 0.7612 -0.3955 48937TIP3 H217711 9.613 7.610 15.184 -1.3353 0.0361 0.4731 48938TIP3 OH217712 7.219 5.140 10.244 -0.4545 0.0805 0.5158 48938TIP3 H117713 7.288 5.190 10.200 -1.2162 2.1724 1.5334 48938TIP3 H217714 7.163 5.207 10.283 -2.7045 -1.5601 0.2828 48939TIP3 OH217715 9.875 2.456 1.164 -0.3677 -0.3578 -0.0456 48939TIP3 H117716 9.944 2.521 1.154 -1.6559 1.2471 1.0111 48939TIP3 H217717 9.909 2.394 1.228 0.3056 0.1210 0.0704 48940TIP3 OH217718 5.040 11.781 2.901 -0.3465 0.2248 -0.2108 48940TIP3 H117719 5.097 11.818 2.969 -1.5908 1.0238 0.4351 48940TIP3 H217720 5.036 11.849 2.834 1.3497 -0.7972 -1.4103 48941TIP3 OH217721 8.403 3.914 5.309 -0.3714 0.8867 -0.0271 48941TIP3 H117722 8.425 3.885 5.221 -1.8542 -1.6228 0.3536 48941TIP3 H217723 8.470 3.874 5.365 -1.1035 0.0090 0.2541 48942TIP3 OH217724 8.017 5.119 9.436 0.3386 0.0902 0.0358 48942TIP3 H117725 7.958 5.150 9.367 -0.3114 1.8331 1.3008 48942TIP3 H217726 7.985 5.032 9.457 -0.2507 0.0407 -0.9885 48943TIP3 OH217727 0.119 2.797 9.352 -0.2101 0.1960 0.3148 48943TIP3 H117728 0.098 2.706 9.373 -1.0279 0.5214 1.0111 48943TIP3 H217729 0.206 2.811 9.388 0.0990 -0.4314 -0.1808 48944TIP3 OH217730 4.923 10.899 13.431 -0.3201 -0.0915 0.0135 48944TIP3 H117731 4.881 10.956 13.496 0.6147 -0.0265 0.5693 48944TIP3 H217732 4.951 10.959 13.362 -1.0527 -0.1275 -0.3345 48945TIP3 OH217733 11.797 6.035 0.347 0.4828 -0.1418 -0.5689 48945TIP3 H117734 11.872 6.017 0.403 2.4517 -0.6363 -3.1625 48945TIP3 H217735 11.780 5.953 0.301 -1.7504 -0.0583 -0.0384 48946TIP3 OH217736 2.155 9.318 10.119 0.7153 0.2945 0.4566 48946TIP3 H117737 2.184 9.265 10.193 -0.3035 0.9830 1.3902 48946TIP3 H217738 2.086 9.373 10.156 -1.3907 -0.8832 -1.4750 48947TIP3 OH217739 6.476 11.758 3.215 -0.1669 0.1832 0.1400 48947TIP3 H117740 6.512 11.678 3.178 0.3292 -0.2106 1.4187 48947TIP3 H217741 6.530 11.775 3.293 -1.5488 0.6324 1.0354 48948TIP3 OH217742 10.188 8.735 13.265 0.2306 0.2236 0.8242 48948TIP3 H117743 10.242 8.763 13.339 -0.0019 -0.8579 1.4228 48948TIP3 H217744 10.160 8.646 13.287 -1.7265 0.6993 0.4868 48949TIP3 OH217745 3.252 3.909 13.397 0.0139 -0.3833 -0.1919 48949TIP3 H117746 3.284 3.819 13.386 0.3905 -0.1288 -1.2787 48949TIP3 H217747 3.169 3.910 13.349 -0.1854 -0.2431 0.1495 48950TIP3 OH217748 9.115 1.307 4.443 -1.0206 0.2225 0.1384 48950TIP3 H117749 9.203 1.317 4.406 -0.7375 0.4113 0.8360 48950TIP3 H217750 9.110 1.214 4.467 -1.3097 0.0351 -0.6071 48951TIP3 OH217751 10.267 1.055 3.555 0.2513 0.3261 -0.4406 48951TIP3 H117752 10.349 1.023 3.593 -0.6525 0.4472 1.8144 48951TIP3 H217753 10.202 0.990 3.581 -0.6206 1.0460 -0.7776 48952TIP3 OH217754 1.092 2.041 14.341 -0.1709 -0.0791 0.0842 48952TIP3 H117755 1.062 1.954 14.365 0.3637 -0.3914 -0.3609 48952TIP3 H217756 1.091 2.090 14.423 -0.4122 -0.5209 0.3479 48953TIP3 OH217757 8.265 6.244 12.007 0.2440 0.1643 -0.9307 48953TIP3 H117758 8.251 6.176 11.941 -0.6862 -0.5488 -0.0366 48953TIP3 H217759 8.228 6.207 12.088 0.2303 1.5040 -0.2960 48954TIP3 OH217760 9.647 8.283 0.222 -0.2872 -0.4317 -0.0598 48954TIP3 H117761 9.688 8.286 0.309 0.5830 -0.6495 -0.4459 48954TIP3 H217762 9.559 8.249 0.238 -0.2629 -0.1289 0.7772 48955TIP3 OH217763 10.124 8.804 15.077 -0.0925 0.0708 0.5975 48955TIP3 H117764 10.046 8.850 15.048 0.1229 -1.1246 -2.2096 48955TIP3 H217765 10.193 8.833 15.017 1.3000 -0.0038 2.0877 48956TIP3 OH217766 3.039 5.219 12.328 -0.3692 0.2020 0.1532 48956TIP3 H117767 2.976 5.262 12.271 0.4534 0.6529 -0.4464 48956TIP3 H217768 3.096 5.170 12.268 -1.0125 -1.3712 0.7893 48957TIP3 OH217769 4.137 8.092 11.429 -0.5878 -0.8561 0.0714 48957TIP3 H117770 4.094 8.060 11.349 -2.9242 0.4178 0.7335 48957TIP3 H217771 4.066 8.124 11.483 1.1364 0.1881 1.8379 48958TIP3 OH217772 3.674 4.954 11.863 -0.3024 -0.2141 -0.2419 48958TIP3 H117773 3.650 4.957 11.956 0.3328 -0.8111 -0.0525 48958TIP3 H217774 3.764 4.921 11.862 -0.5225 -0.8178 -1.1152 48959TIP3 OH217775 7.318 8.134 13.257 -0.0697 -0.0141 -0.1909 48959TIP3 H117776 7.355 8.058 13.211 0.0096 -0.1929 0.1675 48959TIP3 H217777 7.376 8.148 13.332 -0.9737 -0.5760 0.6308 48960TIP3 OH217778 10.337 9.338 2.119 -0.5705 -0.8223 0.2389 48960TIP3 H117779 10.270 9.402 2.144 -0.5454 -1.2579 1.5218 48960TIP3 H217780 10.294 9.282 2.054 -0.2049 1.1918 -1.8571 48961TIP3 OH217781 0.407 3.697 14.185 -0.0417 0.6817 0.3677 48961TIP3 H117782 0.459 3.625 14.149 -0.0241 -0.4598 2.5064 48961TIP3 H217783 0.317 3.674 14.164 0.0694 0.9997 -0.5192 48962TIP3 OH217784 11.407 0.400 0.898 -0.5964 0.2811 -0.2721 48962TIP3 H117785 11.496 0.430 0.919 -0.8871 -0.5037 2.5345 48962TIP3 H217786 11.353 0.479 0.907 -0.6605 0.0565 2.0686 48963TIP3 OH217787 4.430 3.207 9.266 0.7140 -0.3453 -0.0653 48963TIP3 H117788 4.354 3.262 9.285 -0.1637 -1.9124 1.2335 48963TIP3 H217789 4.504 3.253 9.308 0.3342 0.6878 -0.4870 48964TIP3 OH217790 4.257 7.272 0.558 0.2184 -0.3044 0.1245 48964TIP3 H117791 4.284 7.330 0.486 0.6908 1.2570 1.4808 48964TIP3 H217792 4.176 7.232 0.528 1.0023 -0.5950 -1.7334 48965TIP3 OH217793 6.328 12.103 3.973 0.4278 -0.1229 -0.0043 48965TIP3 H117794 6.280 12.022 3.988 -0.5080 0.5914 1.0250 48965TIP3 H217795 6.300 0.008 3.886 -1.3485 0.4552 0.7091 48966TIP3 OH217796 5.848 10.402 0.024 -0.0136 0.2967 0.7940 48966TIP3 H117797 5.920 10.456 0.054 0.2919 0.2485 0.1734 48966TIP3 H217798 5.838 10.335 0.092 -1.3564 1.9392 2.3084 48967TIP3 OH217799 6.721 6.112 5.677 -0.4224 0.0030 0.0944 48967TIP3 H117800 6.685 6.025 5.659 -0.3069 -0.1641 0.6718 48967TIP3 H217801 6.814 6.097 5.693 -0.2119 0.3532 -0.7260 48968TIP3 OH217802 2.953 11.434 10.024 0.0288 0.2507 -0.2205 48968TIP3 H117803 2.858 11.437 10.037 -0.0482 -1.1890 -0.3280 48968TIP3 H217804 2.989 11.422 10.112 -0.0970 -2.3755 -0.4642 48969TIP3 OH217805 9.112 0.413 13.530 -0.6796 -0.5130 0.2921 48969TIP3 H117806 9.116 0.355 13.454 -1.6898 -1.2564 0.7844 48969TIP3 H217807 9.096 0.500 13.493 0.3882 -0.6096 -0.4272 48970TIP3 OH217808 11.408 5.183 0.938 -0.0031 0.1577 0.1038 48970TIP3 H117809 11.435 5.117 0.874 0.7498 0.4190 0.1458 48970TIP3 H217810 11.336 5.230 0.895 1.3997 1.2664 -1.1680 48971TIP3 OH217811 7.499 2.446 0.294 0.2868 0.3167 0.3163 48971TIP3 H117812 7.572 2.401 0.251 -0.1948 -0.0374 -0.1459 48971TIP3 H217813 7.538 2.489 0.369 0.8591 -0.4373 0.4638 48972TIP3 OH217814 5.623 4.243 3.345 -0.1262 0.2019 0.2112 48972TIP3 H117815 5.640 4.178 3.277 -0.1340 0.4004 0.0197 48972TIP3 H217816 5.529 4.260 3.339 0.0405 0.9437 -0.3832 48973TIP3 OH217817 11.986 10.275 12.928 -0.0426 0.3431 -0.0758 48973TIP3 H117818 12.050 10.305 12.864 -1.5254 0.0766 -1.7756 48973TIP3 H217819 12.036 10.221 12.989 1.6383 1.6238 -0.2579 48974TIP3 OH217820 3.678 11.525 12.518 0.0547 0.3987 -0.0842 48974TIP3 H117821 3.647 11.537 12.428 1.2270 -0.4248 -0.6242 48974TIP3 H217822 3.722 11.607 12.539 -1.0368 0.9600 0.1112 48975TIP3 OH217823 5.741 9.937 2.013 -0.6859 0.5143 0.6963 48975TIP3 H117824 5.682 9.989 2.068 -0.0616 1.1098 0.8173 48975TIP3 H217825 5.802 10.001 1.976 -0.1476 -0.0820 0.5293 48976TIP3 OH217826 2.349 10.645 10.457 0.0640 0.0056 -0.1682 48976TIP3 H117827 2.284 10.715 10.446 -0.5084 -0.3812 0.6530 48976TIP3 H217828 2.299 10.564 10.445 0.3486 -0.2979 0.6608 48977TIP3 OH217829 10.422 3.102 10.453 -0.1839 -0.2287 0.4904 48977TIP3 H117830 10.351 3.045 10.426 0.4598 0.6382 -3.7690 48977TIP3 H217831 10.492 3.042 10.480 -0.3107 -1.5020 -1.7037 48978TIP3 OH217832 8.903 0.762 4.733 -0.6819 0.2552 0.1657 48978TIP3 H117833 8.898 0.802 4.820 1.1921 1.8918 -0.3952 48978TIP3 H217834 8.992 0.727 4.728 -1.3740 -1.5202 -0.4412 48979TIP3 OH217835 1.711 1.225 3.028 -0.1310 -0.0286 -0.1332 48979TIP3 H117836 1.694 1.247 2.936 0.1014 0.7683 0.0107 48979TIP3 H217837 1.674 1.297 3.078 0.8149 0.1507 0.3386 48980TIP3 OH217838 9.464 5.324 11.128 -0.3082 0.0502 0.6076 48980TIP3 H117839 9.521 5.321 11.050 -0.2019 1.5452 0.6126 48980TIP3 H217840 9.376 5.337 11.092 -0.1459 1.6981 0.7496 48981TIP3 OH217841 0.633 5.304 15.171 0.0907 -0.0388 -0.2713 48981TIP3 H117842 0.691 5.281 15.099 1.4938 1.1200 0.4514 48981TIP3 H217843 0.690 5.304 15.248 -0.8198 1.3344 0.4250 48982TIP3 OH217844 2.670 7.824 14.345 -0.4453 0.1630 0.1620 48982TIP3 H117845 2.642 7.807 14.435 0.1786 2.9662 0.9855 48982TIP3 H217846 2.655 7.741 14.299 0.3429 -1.7755 3.0906 48983TIP3 OH217847 9.832 3.156 3.482 -0.3449 0.5133 -0.5941 48983TIP3 H117848 9.809 3.120 3.396 -2.6124 0.8561 -0.1821 48983TIP3 H217849 9.750 3.158 3.530 0.6734 1.4186 1.2089 48984TIP3 OH217850 10.567 8.232 13.730 -0.3374 0.6080 -0.3162 48984TIP3 H117851 10.534 8.239 13.820 -0.8942 -0.2429 -0.4400 48984TIP3 H217852 10.595 8.321 13.708 0.7778 0.6307 1.0543 48985TIP3 OH217853 11.589 7.348 4.959 0.4531 0.1307 0.4159 48985TIP3 H117854 11.556 7.415 5.018 0.3961 -0.1770 0.7382 48985TIP3 H217855 11.682 7.340 4.981 0.5869 0.4871 0.0020 48986TIP3 OH217856 0.143 7.139 2.109 -0.0313 -0.3808 -0.1829 48986TIP3 H117857 0.095 7.139 2.026 0.6617 -0.2947 -0.5901 48986TIP3 H217858 0.083 7.098 2.172 -0.4714 -0.6589 -0.7788 48987TIP3 OH217859 5.645 9.950 13.791 0.1486 0.2832 0.2022 48987TIP3 H117860 5.625 9.938 13.699 -0.4185 1.7026 0.1270 48987TIP3 H217861 5.614 9.869 13.833 -0.2381 -0.0692 -0.7444 48988TIP3 OH217862 4.177 9.730 4.531 0.7348 -0.3237 -0.2130 48988TIP3 H117863 4.209 9.724 4.441 1.7460 2.8247 -0.2100 48988TIP3 H217864 4.089 9.767 4.523 1.2884 1.1292 0.0610 48989TIP3 OH217865 8.391 3.085 9.186 0.3432 -0.0752 0.5805 48989TIP3 H117866 8.350 3.021 9.128 0.7271 -0.0631 0.2959 48989TIP3 H217867 8.388 3.045 9.273 2.1178 -1.2374 0.1579 48990TIP3 OH217868 6.664 4.523 12.026 -0.3831 -0.6323 -0.4231 48990TIP3 H117869 6.601 4.594 12.034 -0.1821 -0.3015 -1.5605 48990TIP3 H217870 6.720 4.531 12.103 -1.1292 -0.3370 0.0959 48991TIP3 OH217871 9.411 7.596 12.572 -0.2827 -0.1761 0.4604 48991TIP3 H117872 9.482 7.630 12.517 -0.3270 -3.7964 -2.1837 48991TIP3 H217873 9.333 7.602 12.516 -1.2568 -0.0241 1.7927 48992TIP3 OH217874 6.018 6.894 11.840 -0.8915 -0.8195 0.4269 48992TIP3 H117875 6.046 6.807 11.811 -0.1787 -0.1527 -0.9918 48992TIP3 H217876 5.952 6.921 11.776 -0.3841 0.0856 0.2726 48993TIP3 OH217877 4.597 0.136 12.279 -0.2007 0.4103 -0.1201 48993TIP3 H117878 4.691 0.141 12.266 0.1313 -0.8840 1.4950 48993TIP3 H217879 4.572 0.051 12.242 -0.3585 -0.1983 1.3414 48994TIP3 OH217880 11.419 3.177 2.046 0.3642 0.1174 0.3505 48994TIP3 H117881 11.440 3.194 1.954 1.0109 -0.1628 0.4391 48994TIP3 H217882 11.494 3.213 2.094 -0.9032 2.1220 0.9172 48995TIP3 OH217883 5.111 10.319 4.109 -0.3880 -0.2133 0.5273 48995TIP3 H117884 5.094 10.399 4.058 1.1183 -0.0655 0.2220 48995TIP3 H217885 5.067 10.250 4.059 1.2458 -0.1117 -1.1864 48996TIP3 OH217886 6.075 9.438 5.206 -0.1652 0.6757 -0.2290 48996TIP3 H117887 6.073 9.457 5.112 0.2899 -1.8635 -0.8124 48996TIP3 H217888 6.091 9.523 5.247 0.5292 1.7190 -2.4966 48997TIP3 OH217889 0.970 4.470 10.871 -0.0171 0.2363 0.6236 48997TIP3 H117890 0.973 4.564 10.889 -2.5629 0.7739 -1.2216 48997TIP3 H217891 0.958 4.464 10.776 1.5376 -2.0315 0.4922 48998TIP3 OH217892 2.837 7.315 1.802 0.4302 0.2720 0.9301 48998TIP3 H117893 2.904 7.364 1.850 -1.7900 3.1331 1.4344 48998TIP3 H217894 2.823 7.365 1.722 1.6402 -2.5457 -1.2169 48999TIP3 OH217895 2.632 0.304 5.127 0.3593 0.4299 -0.5112 48999TIP3 H117896 2.562 0.367 5.144 -0.8257 -0.9375 -0.1299 48999TIP3 H217897 2.586 0.224 5.103 1.8111 -0.5045 -0.2599 49000TIP3 OH217898 12.015 5.125 13.516 -0.2169 -0.3347 -0.5117 49000TIP3 H117899 11.943 5.149 13.574 -1.2997 -0.4593 -1.7501 49000TIP3 H217900 12.079 5.082 13.573 -2.1182 -2.2707 0.3000 49001TIP3 OH217901 1.105 8.839 1.256 -0.1809 -0.0363 -0.2392 49001TIP3 H117902 1.042 8.911 1.250 1.5935 1.7174 0.7830 49001TIP3 H217903 1.130 8.822 1.166 -1.5985 -0.3261 -0.6066 49002TIP3 OH217904 4.957 12.061 4.126 0.2216 -0.2448 0.2873 49002TIP3 H117905 4.897 11.986 4.130 -0.5193 0.3348 0.3145 49002TIP3 H217906 4.910 0.002 4.073 0.5152 0.4955 0.9085 49003TIP3 OH217907 2.753 9.950 3.100 0.1216 -0.1963 0.5465 49003TIP3 H117908 2.836 9.940 3.145 -0.3637 0.0782 1.5426 49003TIP3 H217909 2.748 9.875 3.040 1.1978 -0.0520 0.2657 49004TIP3 OH217910 7.592 9.912 11.428 0.6513 0.5738 -0.6956 49004TIP3 H117911 7.617 9.965 11.352 0.1261 0.8150 -0.7030 49004TIP3 H217912 7.521 9.961 11.469 -0.4521 -0.5568 -1.2085 49005TIP3 OH217913 1.817 9.702 10.992 0.7831 0.2662 -0.4804 49005TIP3 H117914 1.803 9.796 11.001 -0.2938 -0.0403 1.6570 49005TIP3 H217915 1.912 9.692 10.987 0.9291 1.4310 -0.1532 49006TIP3 OH217916 9.971 2.535 10.350 0.3203 0.5020 0.1770 49006TIP3 H117917 10.033 2.466 10.326 1.1117 1.4676 -0.6857 49006TIP3 H217918 9.939 2.568 10.265 -0.7233 0.5856 0.5975 49007TIP3 OH217919 0.980 11.555 12.823 -0.2601 0.3298 -0.2407 49007TIP3 H117920 1.016 11.569 12.910 0.1401 -0.3948 -0.2822 49007TIP3 H217921 0.886 11.571 12.833 0.0480 2.2733 -0.1419 49008TIP3 OH217922 4.568 7.285 12.920 0.1459 -0.7943 0.6362 49008TIP3 H117923 4.633 7.241 12.865 0.4831 1.8127 -1.2570 49008TIP3 H217924 4.485 7.245 12.894 0.3844 -0.1206 -1.3736 49009TIP3 OH217925 1.992 1.253 1.423 -0.3329 -0.5008 0.1310 49009TIP3 H117926 1.980 1.322 1.488 0.5704 0.5752 -0.8218 49009TIP3 H217927 1.993 1.172 1.475 -0.1191 0.2930 1.4049 49010TIP3 OH217928 11.108 2.291 10.578 0.0103 0.5083 -0.3230 49010TIP3 H117929 11.152 2.366 10.538 1.6683 -0.9315 -1.3530 49010TIP3 H217930 11.016 2.301 10.552 0.1539 2.2288 -0.3038 49011TIP3 OH217931 0.027 10.272 1.416 -0.1753 0.3136 -0.3070 49011TIP3 H117932 0.026 10.217 1.495 2.3289 0.3406 -0.1979 49011TIP3 H217933 0.114 10.312 1.415 -1.5964 3.6848 -0.8510 49012TIP3 OH217934 2.350 2.541 13.359 -0.2112 -0.0740 0.1445 49012TIP3 H117935 2.366 2.462 13.410 -1.6129 -0.3531 0.2011 49012TIP3 H217936 2.355 2.513 13.268 0.3558 0.0142 0.1428 49013TIP3 OH217937 3.074 7.000 15.278 0.0382 -0.1582 -0.0642 49013TIP3 H117938 3.049 6.958 15.360 -0.1548 -0.7383 -0.4157 49013TIP3 H217939 2.992 7.010 15.230 0.2666 -0.6683 -0.5735 49014TIP3 OH217940 8.304 1.501 14.657 0.4311 -0.0889 -0.3097 49014TIP3 H117941 8.232 1.512 14.719 -0.4133 0.5382 -1.3702 49014TIP3 H217942 8.379 1.543 14.699 0.4686 -1.5680 1.2299 49015TIP3 OH217943 0.621 11.718 10.867 0.2803 0.1867 0.9186 49015TIP3 H117944 0.673 11.714 10.947 0.9939 -0.3878 0.4371 49015TIP3 H217945 0.635 11.807 10.834 2.7083 -0.5463 -0.3130 49016TIP3 OH217946 8.623 8.317 14.151 0.3306 -0.2114 -0.1505 49016TIP3 H117947 8.674 8.345 14.227 -2.8198 2.9134 1.0744 49016TIP3 H217948 8.610 8.397 14.100 -2.4569 -1.0132 -0.8654 49017TIP3 OH217949 4.607 7.509 5.441 0.2615 0.3832 -0.3426 49017TIP3 H117950 4.608 7.418 5.470 -0.5294 0.7300 0.8571 49017TIP3 H217951 4.685 7.548 5.480 -0.0928 0.5213 0.2472 49018TIP3 OH217952 0.572 11.025 12.798 0.2262 0.6126 -0.1120 49018TIP3 H117953 0.594 10.936 12.768 -1.9617 0.2504 -0.7936 49018TIP3 H217954 0.526 11.065 12.725 1.5352 2.5133 0.0345 49019TIP3 OH217955 5.856 6.861 3.092 -0.2432 0.1200 -0.5555 49019TIP3 H117956 5.859 6.943 3.141 -1.6515 0.7515 -1.4583 49019TIP3 H217957 5.815 6.885 3.009 -0.3931 -1.4454 -0.9560 49020TIP3 OH217958 2.170 6.655 4.980 0.2982 0.0278 -0.9088 49020TIP3 H117959 2.168 6.587 4.913 -0.3796 -0.1675 -0.7043 49020TIP3 H217960 2.086 6.700 4.972 -0.8083 -1.4553 1.2452 49021TIP3 OH217961 10.210 9.859 2.604 0.6500 0.3186 -0.6654 49021TIP3 H117962 10.233 9.783 2.658 0.6749 0.3119 -0.6854 49021TIP3 H217963 10.117 9.874 2.622 0.7480 0.5440 -0.3357 49022TIP3 OH217964 1.555 4.140 14.995 -0.2085 -0.0529 -0.3465 49022TIP3 H117965 1.564 4.064 14.936 0.5714 0.0592 -0.3782 49022TIP3 H217966 1.591 4.213 14.945 -1.0384 0.3599 -0.3462 49023TIP3 OH217967 5.822 0.684 1.802 -0.5846 0.2548 0.7920 49023TIP3 H117968 5.794 0.663 1.713 0.3918 1.2483 0.2174 49023TIP3 H217969 5.867 0.768 1.794 -0.8972 0.5974 2.3157 49024TIP3 OH217970 1.814 3.357 0.736 0.0445 0.0217 -0.2069 49024TIP3 H117971 1.905 3.360 0.704 -0.0081 -2.6860 -0.8351 49024TIP3 H217972 1.762 3.337 0.658 -0.6653 -1.8433 0.6814 49025TIP3 OH217973 2.893 5.083 14.830 0.2083 -0.4220 -0.3007 49025TIP3 H117974 2.838 5.104 14.755 -2.5482 0.8197 1.9165 49025TIP3 H217975 2.838 5.030 14.887 1.1939 0.9604 2.1046 49026TIP3 OH217976 1.253 5.668 13.850 -0.5380 0.3399 -0.2778 49026TIP3 H117977 1.175 5.632 13.807 -1.2552 0.7289 0.6691 49026TIP3 H217978 1.267 5.753 13.808 0.4350 -0.4822 -1.6703 49027TIP3 OH217979 7.758 3.997 2.524 -0.1782 0.0540 -0.7128 49027TIP3 H117980 7.774 4.027 2.434 -0.4755 -0.6356 -0.9966 49027TIP3 H217981 7.843 4.008 2.567 -0.1360 0.7778 -0.9541 49028TIP3 OH217982 0.035 10.406 2.197 0.1249 0.1058 -0.3547 49028TIP3 H117983 0.037 10.335 2.261 1.8674 0.1950 -0.2519 49028TIP3 H217984 0.121 10.448 2.205 -1.6447 3.9709 1.4858 49029TIP3 OH217985 9.417 8.776 2.159 -0.0023 -0.3950 -0.3897 49029TIP3 H117986 9.475 8.840 2.117 0.3433 -0.1785 0.3988 49029TIP3 H217987 9.334 8.822 2.169 0.1042 -0.2312 -0.2574 49030TIP3 OH217988 0.379 5.645 5.142 0.3265 0.1210 -0.1541 49030TIP3 H117989 0.386 5.573 5.079 -1.5766 -0.3541 0.1265 49030TIP3 H217990 0.372 5.601 5.227 -1.4060 0.5774 -0.0285 49031TIP3 OH217991 1.125 0.811 3.842 -0.3208 0.0284 0.5884 49031TIP3 H117992 1.101 0.822 3.750 0.2947 0.2965 0.4558 49031TIP3 H217993 1.125 0.899 3.877 0.7505 0.0744 0.5084 49032TIP3 OH217994 3.400 2.186 3.971 -0.3939 -0.1198 -0.3699 49032TIP3 H117995 3.445 2.267 3.944 -1.6113 1.1703 1.2511 49032TIP3 H217996 3.433 2.119 3.911 -0.0305 1.7583 -2.4106 49033TIP3 OH217997 11.799 7.296 12.317 -0.0677 -0.2754 0.4050 49033TIP3 H117998 11.773 7.206 12.298 0.8764 -0.3945 -0.4061 49033TIP3 H217999 11.787 7.343 12.235 -1.2016 0.5130 0.9990 49034TIP3 OH218000 4.248 9.329 11.201 0.1067 -0.7834 -0.4157 49034TIP3 H118001 4.184 9.264 11.171 -1.6196 1.0693 -0.9064 49034TIP3 H218002 4.236 9.403 11.142 2.2689 -0.1035 -0.0776 49035TIP3 OH218003 4.567 10.680 1.902 0.0258 -0.0756 0.5817 49035TIP3 H118004 4.581 10.616 1.972 0.6620 0.6636 1.1501 49035TIP3 H218005 4.543 10.761 1.947 0.5837 0.4491 -0.0295 49036TIP3 OH218006 10.797 7.669 10.921 -0.4328 -0.5329 0.0352 49036TIP3 H118007 10.853 7.702 10.850 2.4658 -1.7003 1.6269 49036TIP3 H218008 10.746 7.599 10.880 -2.2162 1.6876 -1.8871 49037TIP3 OH218009 1.958 10.472 13.419 0.6788 0.3426 -0.6013 49037TIP3 H118010 2.036 10.492 13.366 -0.4750 0.8808 -2.1816 49037TIP3 H218011 1.885 10.503 13.366 -0.6151 0.0796 0.9560 49038TIP3 OH218012 4.783 1.519 15.246 -0.0701 0.0580 0.5537 49038TIP3 H118013 4.815 1.586 15.306 0.4429 2.6373 -2.3597 49038TIP3 H218014 4.861 1.489 15.199 -0.3632 -2.3409 1.4214 49039TIP3 OH218015 0.698 9.279 1.479 0.2305 0.3508 -0.0901 49039TIP3 H118016 0.682 9.273 1.574 -1.0476 -0.9341 -0.3517 49039TIP3 H218017 0.750 9.200 1.460 0.4960 0.6168 -0.4666 49040TIP3 OH218018 2.020 8.600 13.216 -0.7998 0.2219 -0.6630 49040TIP3 H118019 2.020 8.504 13.216 1.6718 0.1546 -0.3083 49040TIP3 H218020 2.100 8.623 13.263 -1.1313 2.4687 -1.1203 49041TIP3 OH218021 9.906 12.109 0.170 0.4646 0.0880 -0.8052 49041TIP3 H118022 9.817 0.020 0.179 0.2374 -0.0775 -2.1999 49041TIP3 H218023 9.915 12.048 0.244 -0.3922 0.4954 -0.3483 49042TIP3 OH218024 11.336 9.166 4.387 -0.1192 -0.4593 -0.1543 49042TIP3 H118025 11.358 9.218 4.310 -0.4538 0.2759 0.2368 49042TIP3 H218026 11.316 9.231 4.455 -1.0061 -1.0944 0.2138 49043TIP3 OH218027 7.322 7.023 4.916 0.2417 -0.5535 0.3057 49043TIP3 H118028 7.272 7.033 4.997 -1.0233 0.8042 -0.5884 49043TIP3 H218029 7.394 7.085 4.924 -0.9243 0.9472 -0.3275 49044TIP3 OH218030 4.277 2.988 13.256 0.4651 -0.1847 0.3019 49044TIP3 H118031 4.226 2.968 13.334 -0.3931 0.5831 -0.0574 49044TIP3 H218032 4.272 3.083 13.247 -0.1966 -0.3467 -1.1960 49045TIP3 OH218033 7.797 11.108 13.937 0.2973 0.2409 -0.5330 49045TIP3 H118034 7.762 11.051 14.006 -2.5216 0.2801 -1.8016 49045TIP3 H218035 7.871 11.059 13.901 0.3927 -0.8044 0.9809 49046TIP3 OH218036 8.458 2.819 11.453 0.1218 0.1112 0.0804 49046TIP3 H118037 8.450 2.908 11.488 -1.9885 -0.4136 1.1361 49046TIP3 H218038 8.449 2.763 11.531 -1.7212 -1.0484 -0.9017 49047TIP3 OH218039 8.875 10.356 3.439 0.4902 -0.3765 0.0100 49047TIP3 H118040 8.809 10.358 3.370 -0.2524 -4.0606 0.4325 49047TIP3 H218041 8.958 10.352 3.392 0.3778 2.1852 -0.5343 49048TIP3 OH218042 1.160 1.433 1.590 -0.4908 -0.0996 0.6537 49048TIP3 H118043 1.109 1.381 1.527 0.7624 -0.5045 -0.0526 49048TIP3 H218044 1.143 1.392 1.675 0.7454 -1.9458 0.0722 49049TIP3 OH218045 2.195 6.786 14.586 0.0698 -0.1540 0.3582 49049TIP3 H118046 2.133 6.849 14.623 -0.4164 0.2566 -1.1252 49049TIP3 H218047 2.144 6.735 14.523 1.6447 1.7186 -2.6377 49050TIP3 OH218048 9.772 9.305 3.390 -0.1647 0.4245 -0.1599 49050TIP3 H118049 9.761 9.257 3.308 -1.3042 0.9647 -0.3449 49050TIP3 H218050 9.712 9.262 3.452 0.3060 0.3441 0.2481 49051TIP3 OH218051 3.056 9.965 1.177 -0.3029 0.1312 -1.0470 49051TIP3 H118052 3.055 10.045 1.229 -0.7437 -1.2777 1.2424 49051TIP3 H218053 2.965 9.949 1.155 -0.1078 0.7832 -2.4375 49052TIP3 OH218054 10.870 6.165 1.236 0.5723 -0.1701 -0.1287 49052TIP3 H118055 10.896 6.105 1.166 -0.7583 -0.5675 -0.3100 49052TIP3 H218056 10.840 6.107 1.307 1.0940 0.2483 0.4464 49053TIP3 OH218057 4.997 0.469 3.784 -0.7867 0.1026 -0.1403 49053TIP3 H118058 5.034 0.555 3.802 1.2985 -0.5799 -0.9333 49053TIP3 H218059 4.945 0.481 3.704 -2.6750 1.1379 1.1604 49054TIP3 OH218060 6.073 11.090 1.867 -0.0673 -0.1278 0.1664 49054TIP3 H118061 5.987 11.132 1.858 0.6645 1.3956 -0.1245 49054TIP3 H218062 6.079 11.032 1.792 -1.0898 -0.7508 0.5372 49055TIP3 OH218063 9.750 0.759 2.189 -0.3611 0.8242 0.2859 49055TIP3 H118064 9.808 0.789 2.259 -0.5625 -0.2726 0.9457 49055TIP3 H218065 9.664 0.754 2.230 -0.5865 0.7090 -0.1950 49056TIP3 OH218066 11.583 10.024 12.825 0.4311 -0.4161 0.4546 49056TIP3 H118067 11.582 9.943 12.774 1.9006 0.3784 -0.8968 49056TIP3 H218068 11.632 10.001 12.904 2.5680 -0.4041 -0.7950 49057TIP3 OH218069 7.633 4.037 10.940 -0.1341 0.3902 0.0342 49057TIP3 H118070 7.579 4.056 11.017 1.5870 1.7176 0.9852 49057TIP3 H218071 7.579 4.065 10.866 -1.5597 -0.2933 0.7594 49058TIP3 OH218072 7.553 2.172 11.209 -0.1460 0.5298 0.1617 49058TIP3 H118073 7.572 2.263 11.187 -0.4565 0.8145 1.0299 49058TIP3 H218074 7.583 2.163 11.300 0.4350 -0.4023 -0.1094 49059TIP3 OH218075 11.067 5.763 14.554 -0.0716 0.4066 0.2540 49059TIP3 H118076 11.111 5.759 14.469 2.3084 0.3250 1.4188 49059TIP3 H218077 11.065 5.672 14.584 0.2562 0.5784 0.8187 49060TIP3 OH218078 9.201 5.385 4.316 -0.0541 0.9013 0.3459 49060TIP3 H118079 9.142 5.386 4.240 -0.5802 -1.4563 0.6347 49060TIP3 H218080 9.289 5.380 4.278 -0.3618 -1.5307 -0.1994 49061TIP3 OH218081 6.660 4.959 10.086 0.5835 0.2423 -0.0482 49061TIP3 H118082 6.648 5.047 10.053 -0.4647 0.7571 1.5913 49061TIP3 H218083 6.572 4.924 10.095 1.0124 -1.3264 -1.5110 49062TIP3 OH218084 8.047 7.711 1.545 -0.1603 0.1470 0.3064 49062TIP3 H118085 7.993 7.708 1.466 1.3164 -1.9758 -0.7206 49062TIP3 H218086 8.130 7.750 1.516 0.2232 -0.2031 0.9115 49063TIP3 OH218087 1.900 8.775 11.914 -0.1063 -0.3025 -0.0483 49063TIP3 H118088 1.922 8.859 11.873 -0.4116 -0.7900 -1.2518 49063TIP3 H218089 1.915 8.710 11.845 -1.4034 -1.0776 0.3703 49064TIP3 OH218090 6.305 11.923 15.289 0.2155 0.0588 0.0294 49064TIP3 H118091 6.254 11.956 15.363 0.6876 -1.0681 0.8848 49064TIP3 H218092 6.240 11.906 15.220 -0.2628 0.8277 0.2802 49065TIP3 OH218093 9.406 10.645 10.451 0.3761 -0.1563 0.4813 49065TIP3 H118094 9.497 10.667 10.475 0.0587 1.7523 0.1058 49065TIP3 H218095 9.370 10.727 10.416 -2.1486 -0.2190 2.5892 49066TIP3 OH218096 10.215 2.280 10.032 0.7652 0.0138 0.1071 49066TIP3 H118097 10.147 2.346 10.041 -0.2230 -0.7258 -1.4427 49066TIP3 H218098 10.287 2.324 9.987 -0.7823 -0.4206 -3.0686 49067TIP3 OH218099 7.861 1.680 0.658 -0.3622 -1.0170 0.2270 49067TIP3 H118100 7.852 1.682 0.562 0.6624 -0.4427 0.1215 49067TIP3 H218101 7.774 1.657 0.690 -1.3617 1.0908 -0.7472 49068TIP3 OH218102 10.619 3.202 13.865 -0.2982 0.0736 0.4595 49068TIP3 H118103 10.629 3.254 13.944 -1.6643 0.0436 0.6740 49068TIP3 H218104 10.635 3.264 13.793 2.3387 -0.1934 0.6953 49069TIP3 OH218105 10.626 6.028 14.099 -0.4176 0.0028 -0.3380 49069TIP3 H118106 10.608 6.042 14.192 0.3993 -0.8459 -0.0380 49069TIP3 H218107 10.552 5.974 14.069 0.4583 -1.6799 0.3880 49070TIP3 OH218108 10.134 3.279 1.790 0.3625 0.4261 -0.1096 49070TIP3 H118109 10.114 3.286 1.696 0.4509 1.2283 -0.0737 49070TIP3 H218110 10.112 3.365 1.825 0.8815 0.3102 0.5059 49071TIP3 OH218111 8.559 0.519 12.942 0.2143 -0.1281 0.0593 49071TIP3 H118112 8.647 0.495 12.913 0.4649 1.7566 -0.9382 49071TIP3 H218113 8.565 0.526 13.037 1.4538 0.9775 -0.0756 49072TIP3 OH218114 4.024 4.875 1.662 -0.4180 -0.0665 0.3134 49072TIP3 H118115 4.075 4.809 1.614 0.7442 0.2944 1.0052 49072TIP3 H218116 4.080 4.899 1.736 -1.0833 1.2585 0.4148 49073TIP3 OH218117 8.173 8.720 4.442 -0.2940 0.1095 0.0160 49073TIP3 H118118 8.084 8.754 4.441 -0.3831 -0.1010 0.5052 49073TIP3 H218119 8.209 8.748 4.527 0.7601 1.8573 -0.9574 49074TIP3 OH218120 9.883 11.822 13.308 0.2614 -0.5889 0.0327 49074TIP3 H118121 9.815 11.889 13.316 1.9889 1.1752 0.7710 49074TIP3 H218122 9.891 11.785 13.396 1.9449 1.0311 0.6257 49075TIP3 OH218123 7.484 8.798 2.913 0.6494 -0.3673 -0.4102 49075TIP3 H118124 7.436 8.852 2.851 -0.3873 -0.7249 0.0622 49075TIP3 H218125 7.417 8.753 2.964 1.4571 0.2523 1.2827 49076TIP3 OH218126 0.836 6.282 1.613 0.0979 0.4066 0.0786 49076TIP3 H118127 0.811 6.224 1.684 -1.5137 0.1415 -0.6798 49076TIP3 H218128 0.809 6.237 1.533 1.5367 0.8595 -0.7118 49077TIP3 OH218129 7.968 8.762 13.503 0.1984 0.3544 0.3943 49077TIP3 H118130 8.016 8.831 13.548 0.4811 1.3735 -1.3809 49077TIP3 H218131 8.034 8.716 13.451 -0.1673 -0.6034 0.7379 49078TIP3 OH218132 0.919 8.944 12.870 0.3019 -0.4154 0.2826 49078TIP3 H118133 0.955 8.882 12.933 -0.3986 -0.6901 0.4217 49078TIP3 H218134 0.933 8.903 12.785 1.0146 -0.1627 0.2727 49079TIP3 OH218135 4.350 6.823 13.613 -0.2968 -0.3358 -0.2669 49079TIP3 H118136 4.377 6.748 13.559 -0.3450 -1.5968 1.3749 49079TIP3 H218137 4.430 6.851 13.657 -0.4868 -0.1348 -0.0453 49080TIP3 OH218138 4.171 9.102 0.133 0.2740 -0.5013 0.2028 49080TIP3 H118139 4.175 9.149 0.050 0.8221 0.7836 0.9272 49080TIP3 H218140 4.081 9.112 0.162 0.8859 2.1426 1.4392 49081TIP3 OH218141 6.309 7.597 11.292 -0.5383 -0.4460 0.4173 49081TIP3 H118142 6.320 7.532 11.223 -1.6307 -0.5835 0.3522 49081TIP3 H218143 6.391 7.593 11.342 0.8126 0.5388 -1.5677 49082TIP3 OH218144 4.244 7.336 0.010 0.3822 0.4259 -0.2033 49082TIP3 H118145 4.330 7.379 0.009 0.4420 0.3220 0.1717 49082TIP3 H218146 4.222 7.325 15.379 0.7000 0.5968 -0.3041 49083TIP3 OH218147 3.878 1.449 3.920 0.0220 -0.6290 0.3259 49083TIP3 H118148 3.788 1.427 3.945 -0.2237 1.7661 1.8700 49083TIP3 H218149 3.878 1.448 3.825 -1.3942 -1.5062 0.3069 49084TIP3 OH218150 8.528 0.245 1.895 -0.3272 0.0697 -0.1269 49084TIP3 H118151 8.455 0.254 1.833 -0.2528 -0.4288 -0.2933 49084TIP3 H218152 8.590 0.312 1.868 -1.4165 1.6173 1.0326 49085TIP3 OH218153 2.160 11.880 4.466 0.9409 0.4580 -0.0231 49085TIP3 H118154 2.171 11.929 4.385 -1.4099 0.9329 -0.1197 49085TIP3 H218155 2.193 11.792 4.446 3.6856 1.4522 -0.3356 49086TIP3 OH218156 1.786 10.236 11.715 0.1896 -0.0298 0.0255 49086TIP3 H118157 1.840 10.158 11.728 0.1884 -0.1578 -0.6652 49086TIP3 H218158 1.744 10.252 11.799 0.8490 -0.2802 0.4036 49087TIP3 OH218159 2.909 1.273 4.589 0.0490 0.4189 -0.2303 49087TIP3 H118160 3.001 1.253 4.574 0.0132 1.0502 -1.4125 49087TIP3 H218161 2.872 1.191 4.623 0.4327 -0.8002 -2.5628 49088TIP3 OH218162 3.806 10.975 11.068 -0.0830 -0.6330 0.3915 49088TIP3 H118163 3.813 11.059 11.023 -0.7871 -0.4623 0.5915 49088TIP3 H218164 3.831 10.910 11.002 1.0410 -0.2306 0.4084 49089TIP3 OH218165 9.145 2.582 9.101 -0.2981 0.1885 -0.7637 49089TIP3 H118166 9.098 2.500 9.082 -1.2231 0.7712 -1.0210 49089TIP3 H218167 9.160 2.621 9.015 -0.4601 0.6261 -0.5909 49090TIP3 OH218168 0.467 7.623 11.885 0.5435 0.1867 0.5315 49090TIP3 H118169 0.388 7.582 11.920 -1.1026 1.8633 -0.9716 49090TIP3 H218170 0.499 7.678 11.956 0.6903 -0.9242 1.3394 49091TIP3 OH218171 0.884 8.298 14.962 -0.0806 0.1438 -0.2285 49091TIP3 H118172 0.816 8.363 14.976 0.1790 0.1660 1.0656 49091TIP3 H218173 0.962 8.336 15.002 -0.1425 -1.3180 1.4205 49092TIP3 OH218174 9.535 8.064 2.086 0.5200 -0.6560 -0.1083 49092TIP3 H118175 9.529 8.150 2.127 -0.1348 -0.5860 -0.3422 49092TIP3 H218176 9.586 8.079 2.006 3.7831 -1.1808 1.6948 49093TIP3 OH218177 9.015 7.111 10.349 0.9035 -0.6254 -0.3355 49093TIP3 H118178 9.052 7.058 10.279 0.4449 -0.8820 -0.3881 49093TIP3 H218179 8.926 7.132 10.318 1.1259 0.2890 -0.3846 49094TIP3 OH218180 4.250 4.805 12.068 0.3234 -0.1350 -0.4243 49094TIP3 H118181 4.341 4.789 12.042 0.9359 0.4759 1.2261 49094TIP3 H218182 4.240 4.900 12.064 0.4726 0.0049 1.4923 49095TIP3 OH218183 9.799 2.077 11.147 -0.2452 0.0674 0.3179 49095TIP3 H118184 9.743 2.082 11.069 1.0656 -1.6473 -0.8300 49095TIP3 H218185 9.836 1.988 11.143 2.0441 0.9025 1.3370 49096TIP3 OH218186 4.868 4.850 4.349 -0.1246 0.2650 0.2733 49096TIP3 H118187 4.899 4.940 4.359 3.4020 -0.4713 -2.2646 49096TIP3 H218188 4.873 4.814 4.438 4.6941 0.9236 0.5462 49097TIP3 OH218189 1.337 0.561 10.761 0.1266 -0.2392 -0.0843 49097TIP3 H118190 1.290 0.639 10.730 0.8548 0.0953 -0.3819 49097TIP3 H218191 1.356 0.511 10.682 0.9947 0.0472 -0.0708 49098TIP3 OH218192 11.317 3.849 6.230 -0.2267 -0.1290 0.3083 49098TIP3 H118193 11.350 3.934 6.261 0.0354 -0.6952 1.6986 49098TIP3 H218194 11.273 3.812 6.307 2.7295 -2.7655 0.9607 49099TIP3 OH218195 4.932 11.620 14.490 -0.2054 -0.1994 -0.1877 49099TIP3 H118196 4.979 11.687 14.440 1.1368 -0.9875 -0.0509 49099TIP3 H218197 4.970 11.537 14.460 -1.0823 -0.8303 0.4038 49100TIP3 OH218198 0.434 3.105 14.429 -0.8393 -0.6843 0.3517 49100TIP3 H118199 0.341 3.091 14.412 -0.4713 -0.4361 -2.2573 49100TIP3 H218200 0.442 3.200 14.442 -0.7694 -0.4921 -0.9839 49101TIP3 OH218201 11.654 8.358 2.500 0.2707 0.0995 -0.3265 49101TIP3 H118202 11.718 8.288 2.510 1.1884 1.0080 0.3719 49101TIP3 H218203 11.571 8.320 2.530 1.7856 1.0373 6.6777 49102TIP3 OH218204 11.163 0.910 0.259 -0.0272 0.4251 -0.0117 49102TIP3 H118205 11.166 0.921 0.164 1.9549 -0.9696 -0.1752 49102TIP3 H218206 11.095 0.843 0.273 1.7002 -1.6129 -0.7904 49103TIP3 OH218207 11.518 8.158 3.655 0.3416 -0.5318 0.3691 49103TIP3 H118208 11.561 8.101 3.591 2.6919 2.3749 -0.8280 49103TIP3 H218209 11.564 8.141 3.737 -1.2554 -2.7003 0.9064 49104TIP3 OH218210 11.691 2.999 2.639 -0.1038 -0.0733 -0.0984 49104TIP3 H118211 11.611 2.958 2.605 0.2482 0.0137 -1.0798 49104TIP3 H218212 11.665 3.089 2.656 -0.3307 -0.1555 -0.0023 49105TIP3 OH218213 9.458 5.997 12.284 -0.1302 0.3065 0.4262 49105TIP3 H118214 9.504 6.073 12.247 -0.2250 -0.3676 -1.1554 49105TIP3 H218215 9.366 6.014 12.266 -0.1649 -0.0959 0.2068 49106TIP3 OH218216 11.695 2.337 10.839 0.0049 -0.3827 0.3393 49106TIP3 H118217 11.600 2.343 10.832 -0.0306 -0.7809 0.4687 49106TIP3 H218218 11.727 2.417 10.797 -0.4029 -0.0015 0.7396 49107TIP3 OH218219 9.694 4.269 5.519 -0.5183 -0.3315 0.0785 49107TIP3 H118220 9.708 4.338 5.584 -1.1681 0.7295 -0.8740 49107TIP3 H218221 9.602 4.278 5.493 -0.3083 -0.8033 -0.9021 49108TIP3 OH218222 3.676 3.509 11.953 0.4726 -0.7756 0.1367 49108TIP3 H118223 3.759 3.508 11.904 0.4735 -0.3457 0.1293 49108TIP3 H218224 3.654 3.416 11.964 0.6844 -0.8835 -0.3208 49109TIP3 OH218225 4.160 4.123 0.052 -0.4897 0.2670 1.0454 49109TIP3 H118226 4.173 4.132 15.418 -0.4058 -0.7180 0.9520 49109TIP3 H218227 4.067 4.142 0.065 -0.6930 -0.3895 0.6397 49110TIP3 OH218228 1.005 11.323 2.793 0.1909 -0.4002 -0.0306 49110TIP3 H118229 0.992 11.318 2.888 0.9068 0.6061 0.1424 49110TIP3 H218230 1.082 11.268 2.777 1.4160 1.1460 0.3102 49111TIP3 OH218231 4.694 2.118 14.940 -0.1349 0.2764 0.0737 49111TIP3 H118232 4.726 2.032 14.966 3.8877 0.8754 -2.0849 49111TIP3 H218233 4.619 2.099 14.883 -0.2295 -1.6628 0.7696 49112TIP3 OH218234 11.647 10.104 10.927 0.2830 0.0865 0.0541 49112TIP3 H118235 11.571 10.051 10.951 1.9969 -2.6026 -0.0406 49112TIP3 H218236 11.659 10.087 10.833 1.0380 0.4089 0.0824 49113TIP3 OH218237 6.006 3.926 4.221 -0.1872 0.3254 0.0115 49113TIP3 H118238 6.076 3.862 4.209 -1.7671 -1.3993 -0.5522 49113TIP3 H218239 5.962 3.929 4.136 -1.6760 0.2317 0.7490 49114TIP3 OH218240 3.283 2.837 10.206 -0.2970 0.2540 -0.2641 49114TIP3 H118241 3.367 2.794 10.222 1.4684 3.2864 -0.5513 49114TIP3 H218242 3.271 2.832 10.111 0.1788 0.8104 -0.3590 49115TIP3 OH218243 0.503 7.631 1.952 0.2854 0.3457 -0.9040 49115TIP3 H118244 0.417 7.594 1.930 0.9446 -0.4713 -2.2705 49115TIP3 H218245 0.486 7.723 1.969 -1.0408 -0.0487 0.0549 49116TIP3 OH218246 1.670 0.003 14.023 -0.4452 0.0058 -0.1176 49116TIP3 H118247 1.708 12.118 14.111 0.0790 -0.1860 -0.3604 49116TIP3 H218248 1.718 0.075 13.983 -2.2370 1.6651 0.5490 49117TIP3 OH218249 7.877 7.159 11.448 0.1258 0.3030 0.0942 49117TIP3 H118250 7.855 7.069 11.424 0.3826 0.2608 0.0125 49117TIP3 H218251 7.907 7.200 11.367 0.2357 0.3922 0.1786 49118TIP3 OH218252 9.276 11.074 14.703 -0.4152 1.0874 -0.0818 49118TIP3 H118253 9.345 11.008 14.714 -1.1848 0.0248 -1.2993 49118TIP3 H218254 9.319 11.157 14.724 1.5239 0.5794 -1.6438 49119TIP3 OH218255 6.253 5.415 2.365 -0.1618 -0.2629 0.2965 49119TIP3 H118256 6.230 5.476 2.294 0.2716 -0.0615 0.3253 49119TIP3 H218257 6.325 5.363 2.329 -0.1998 -0.4216 0.4494 49120TIP3 OH218258 1.973 0.312 4.860 0.2545 -0.2686 -0.4735 49120TIP3 H118259 1.920 0.369 4.803 -0.2759 -0.7360 -0.4553 49120TIP3 H218260 1.962 0.349 4.947 1.0241 0.4180 -0.6595 49121TIP3 OH218261 1.152 2.969 13.148 -0.0102 0.1549 0.4725 49121TIP3 H118262 1.246 2.956 13.159 0.1759 1.3746 0.4256 49121TIP3 H218263 1.133 3.051 13.193 -0.9368 0.2461 -0.0488 49122TIP3 OH218264 11.054 10.382 1.231 -0.1648 -0.7154 -0.5545 49122TIP3 H118265 11.042 10.297 1.274 -1.1298 0.1632 1.0315 49122TIP3 H218266 10.971 10.428 1.246 0.5751 0.7570 -0.7915 49123TIP3 OH218267 5.865 10.973 0.961 -0.0355 0.1072 0.4294 49123TIP3 H118268 5.850 10.969 0.866 1.4607 1.0020 0.1351 49123TIP3 H218269 5.852 10.883 0.991 -1.1434 -0.0695 -0.5112 49124TIP3 OH218270 11.423 8.342 1.356 0.2661 0.7025 0.1669 49124TIP3 H118271 11.465 8.333 1.270 1.8797 -0.2656 1.0062 49124TIP3 H218272 11.493 8.320 1.419 -1.3326 -0.3657 1.6613 49125TIP3 OH218273 10.431 7.760 13.352 0.0198 -0.2240 0.6171 49125TIP3 H118274 10.509 7.797 13.393 0.2596 0.0957 -0.1233 49125TIP3 H218275 10.370 7.834 13.347 -0.1925 -0.3839 0.8530 49126TIP3 OH218276 4.084 2.232 11.839 0.0170 -0.2744 -0.0506 49126TIP3 H118277 4.086 2.149 11.790 2.7465 -1.4203 1.7509 49126TIP3 H218278 4.168 2.273 11.818 0.5361 -0.0297 2.2989 49127TIP3 OH218279 11.260 0.438 2.028 0.1372 0.1896 0.0522 49127TIP3 H118280 11.312 0.519 2.035 0.0598 0.1070 2.3750 49127TIP3 H218281 11.321 0.368 2.051 -0.3337 -0.1700 0.2302 49128TIP3 OH218282 3.472 8.126 2.746 -0.0881 0.3434 0.0157 49128TIP3 H118283 3.386 8.166 2.749 0.8728 2.5225 0.4513 49128TIP3 H218284 3.481 8.083 2.831 -1.4755 -1.6681 -0.7881 49129TIP3 OH218285 10.098 8.531 11.202 -0.0355 0.3989 0.1683 49129TIP3 H118286 10.017 8.575 11.173 -1.0514 -0.7704 1.1139 49129TIP3 H218287 10.143 8.596 11.256 -0.1050 1.2175 -0.7278 49130TIP3 OH218288 9.403 8.010 5.558 0.0380 0.1129 -0.1551 49130TIP3 H118289 9.484 8.058 5.535 0.2547 -0.1870 -0.0180 49130TIP3 H218290 9.412 7.992 5.651 1.1048 -2.3353 -0.6567 49131TIP3 OH218291 9.021 2.714 11.111 -0.0526 -0.0937 -0.1384 49131TIP3 H118292 8.960 2.765 11.059 0.0172 -0.7880 -0.9283 49131TIP3 H218293 9.086 2.778 11.143 -1.9735 0.9314 2.0100 49132TIP3 OH218294 5.077 5.874 12.481 0.0054 -0.4932 0.0559 49132TIP3 H118295 5.142 5.942 12.467 0.1225 -0.5755 0.1945 49132TIP3 H218296 5.015 5.912 12.544 -0.0040 -0.4635 0.0280 49133TIP3 OH218297 11.294 10.524 12.130 0.3037 -0.3088 0.1268 49133TIP3 H118298 11.226 10.457 12.130 1.9812 -2.1356 -0.9616 49133TIP3 H218299 11.247 10.607 12.128 -1.8612 -1.4382 1.1832 49134TIP3 OH218300 8.043 9.756 0.869 -0.3021 0.3309 0.0391 49134TIP3 H118301 7.989 9.787 0.942 -0.9156 -1.3858 0.3507 49134TIP3 H218302 7.989 9.689 0.826 0.4364 0.6278 -1.4163 49135TIP3 OH218303 3.392 8.616 1.766 0.0087 0.2799 0.7155 49135TIP3 H118304 3.432 8.567 1.838 -2.0564 -0.0135 1.7232 49135TIP3 H218305 3.298 8.613 1.783 -0.5994 0.0091 -2.1389 49136TIP3 OH218306 7.254 11.589 10.739 0.2661 -0.5375 -0.3080 49136TIP3 H118307 7.295 11.651 10.679 0.4175 -0.6538 -0.3251 49136TIP3 H218308 7.268 11.626 10.826 -0.7590 0.1056 -0.3949 49137TIP3 OH218309 11.802 3.573 15.137 0.9306 -0.7981 0.4490 49137TIP3 H118310 11.872 3.639 15.142 -1.6718 2.2177 -0.2417 49137TIP3 H218311 11.735 3.604 15.198 0.3718 -4.0013 1.6763 49138TIP3 OH218312 7.258 2.217 2.572 0.0271 -0.2966 0.3232 49138TIP3 H118313 7.329 2.265 2.616 -1.9346 1.2009 2.0245 49138TIP3 H218314 7.178 2.260 2.602 -1.5847 -0.9360 -2.7283 49139TIP3 OH218315 12.080 1.023 11.398 0.6545 -0.0883 -0.3602 49139TIP3 H118316 12.016 1.093 11.388 -1.8429 -2.2704 -0.8892 49139TIP3 H218317 12.090 0.987 11.310 0.1435 -1.7700 0.2349 49140TIP3 OH218318 10.995 11.776 14.632 -0.0737 0.2801 -0.2467 49140TIP3 H118319 10.948 11.716 14.574 1.3874 -1.0939 -0.0626 49140TIP3 H218320 11.063 11.723 14.673 -0.2243 1.5173 1.7547 49141TIP3 OH218321 12.029 7.738 10.035 -0.0085 0.4164 0.1826 49141TIP3 H118322 11.946 7.702 10.068 0.0787 -0.8728 -0.9147 49141TIP3 H218323 12.002 7.798 9.965 -0.0058 -0.8153 -0.9075 49142TIP3 OH218324 8.494 2.831 13.215 -0.1293 0.5356 0.0665 49142TIP3 H118325 8.486 2.788 13.130 -2.7429 1.8511 -0.4599 49142TIP3 H218326 8.501 2.924 13.195 0.8854 0.7578 1.2903 49143TIP3 OH218327 4.034 9.478 1.297 0.1930 0.1653 -0.6641 49143TIP3 H118328 3.966 9.417 1.323 0.1685 0.7597 0.7702 49143TIP3 H218329 3.996 9.529 1.227 -0.9396 0.6337 0.2631 49144TIP3 OH218330 2.913 3.215 0.539 -0.2708 -0.3970 -0.8020 49144TIP3 H118331 2.879 3.134 0.501 1.1809 -1.6147 0.3878 49144TIP3 H218332 2.970 3.252 0.472 1.4109 -1.9571 -0.2977 49145TIP3 OH218333 11.348 1.135 2.527 -0.4339 -0.0383 0.2251 49145TIP3 H118334 11.307 1.073 2.467 0.3067 1.6659 -2.1922 49145TIP3 H218335 11.277 1.192 2.555 -0.3484 0.8721 -1.3210 49146TIP3 OH218336 2.198 4.747 11.519 -0.3030 0.3351 -0.3800 49146TIP3 H118337 2.214 4.803 11.443 4.3792 -0.3477 -0.2129 49146TIP3 H218338 2.185 4.659 11.482 -2.2632 0.6036 -0.4342 49147TIP3 OH218339 10.169 7.685 4.238 -0.4534 0.0933 0.0973 49147TIP3 H118340 10.112 7.612 4.261 -1.1922 0.4748 -0.4714 49147TIP3 H218341 10.149 7.704 4.146 -0.5873 1.2693 0.3473 49148TIP3 OH218342 5.050 4.568 12.674 -0.2262 -0.4519 0.0165 49148TIP3 H118343 5.141 4.544 12.695 -0.1777 0.3481 0.7546 49148TIP3 H218344 5.056 4.655 12.636 -0.8593 0.5211 2.0208 49149TIP3 OH218345 11.116 8.442 3.025 0.1952 -0.3546 -0.2680 49149TIP3 H118346 11.094 8.499 3.099 0.9292 -0.6468 0.1871 49149TIP3 H218347 11.064 8.363 3.040 2.5307 -1.6709 1.6367 49150TIP3 OH218348 1.305 1.620 12.007 -0.3647 -0.4248 0.6791 49150TIP3 H118349 1.303 1.543 11.949 -3.0904 -0.8537 1.2065 49150TIP3 H218350 1.273 1.692 11.952 -0.1830 -0.1987 0.8703 49151TIP3 OH218351 5.394 3.637 3.637 0.2282 -0.3340 0.5360 49151TIP3 H118352 5.467 3.659 3.579 -0.4508 1.1703 0.2054 49151TIP3 H218353 5.322 3.614 3.578 0.0991 -0.7038 0.8324 49152TIP3 OH218354 1.930 9.137 5.020 -0.2087 0.2198 -0.0395 49152TIP3 H118355 1.889 9.222 5.036 -1.5569 -0.5452 0.7027 49152TIP3 H218356 2.005 9.135 5.079 -0.9716 0.3548 0.9570 49153TIP3 OH218357 4.229 6.125 10.937 0.2421 0.4576 0.3805 49153TIP3 H118358 4.255 6.081 10.856 2.9118 -0.9174 1.8384 49153TIP3 H218359 4.181 6.058 10.986 -0.3434 0.9069 0.4285 49154TIP3 OH218360 6.774 3.561 12.380 0.3514 -0.2751 0.5545 49154TIP3 H118361 6.714 3.627 12.416 1.0560 1.1176 -0.7110 49154TIP3 H218362 6.848 3.612 12.348 0.7017 -1.6527 -0.8923 49155TIP3 OH218363 2.185 9.811 11.771 0.2157 -0.1317 0.3781 49155TIP3 H118364 2.189 9.821 11.866 1.9416 1.0221 0.2151 49155TIP3 H218365 2.154 9.721 11.758 -1.1769 0.0730 1.9999 49156TIP3 OH218366 3.417 7.515 11.196 0.3129 0.1259 -0.0586 49156TIP3 H118367 3.461 7.437 11.229 -1.2813 -0.3296 1.0854 49156TIP3 H218368 3.383 7.489 11.111 0.9709 0.0347 -0.3041 49157TIP3 OH218369 10.587 6.053 10.467 -0.5462 -0.8522 -0.3620 49157TIP3 H118370 10.523 5.988 10.497 -2.4604 0.6854 -0.8859 49157TIP3 H218371 10.670 6.006 10.464 -1.6064 -2.9005 0.5304 49158TIP3 OH218372 1.642 0.533 15.357 0.4099 -0.4974 -0.5095 49158TIP3 H118373 1.631 0.627 15.368 -0.4902 -0.5962 -0.4816 49158TIP3 H218374 1.623 0.517 15.264 -1.8236 -0.9356 -0.0379 49159TIP3 OH218375 4.690 6.186 4.239 -0.1785 0.1131 -0.0026 49159TIP3 H118376 4.768 6.201 4.187 -0.3838 1.7544 0.1019 49159TIP3 H218377 4.621 6.167 4.175 0.4073 -2.1768 -0.0583 49160TIP3 OH218378 4.561 7.115 3.982 0.2469 0.3190 0.4515 49160TIP3 H118379 4.637 7.125 3.924 -0.5715 -0.9491 -0.9091 49160TIP3 H218380 4.528 7.204 3.993 -0.3250 0.5148 -2.1611 49161TIP3 OH218381 10.203 9.103 12.741 -0.2849 0.2014 0.3263 49161TIP3 H118382 10.205 9.167 12.812 0.1191 0.2307 0.2898 49161TIP3 H218383 10.196 9.156 12.661 -0.5047 0.1770 0.3280 49162TIP3 OH218384 5.245 0.727 11.120 -0.2480 -0.3493 -0.2657 49162TIP3 H118385 5.153 0.729 11.092 -0.3347 -0.2485 0.0188 49162TIP3 H218386 5.287 0.668 11.059 -0.4928 -0.3532 -0.4337 49163TIP3 OH218387 4.535 11.694 1.139 0.5888 0.2271 -0.0248 49163TIP3 H118388 4.525 11.789 1.135 0.4221 0.3324 1.9427 49163TIP3 H218389 4.452 11.660 1.104 -0.8976 0.9080 2.5692 49164TIP3 OH218390 10.070 5.571 4.963 -0.1519 0.0110 -0.2635 49164TIP3 H118391 10.040 5.581 4.872 0.8617 1.8591 -0.4464 49164TIP3 H218392 10.109 5.484 4.965 1.9107 0.7736 -2.3018 49165TIP3 OH218393 1.952 9.606 3.449 -0.3004 0.2598 -0.3677 49165TIP3 H118394 2.012 9.587 3.377 -1.4413 0.7205 -1.4654 49165TIP3 H218395 1.880 9.545 3.437 0.6706 -1.5152 1.9610 49166TIP3 OH218396 12.081 10.969 5.893 0.0335 -0.1844 -0.1195 49166TIP3 H118397 12.083 11.058 5.857 -2.3254 0.8098 1.9376 49166TIP3 H218398 12.007 10.969 5.954 -2.3743 -4.5865 -2.5658 49167TIP3 OH218399 11.691 8.823 12.075 -0.6670 0.2641 -0.3707 49167TIP3 H118400 11.682 8.878 11.997 0.7486 -0.0093 -0.7648 49167TIP3 H218401 11.762 8.763 12.054 -0.6120 -0.1705 0.9392 49168TIP3 OH218402 6.535 3.257 9.880 0.1637 0.1859 0.2234 49168TIP3 H118403 6.579 3.175 9.860 -0.3978 0.5587 -3.0051 49168TIP3 H218404 6.582 3.291 9.957 1.6455 -2.1883 0.4693 49169TIP3 OH218405 0.416 5.126 10.197 0.0076 0.3376 0.1377 49169TIP3 H118406 0.329 5.152 10.168 0.9990 1.2414 -2.2486 49169TIP3 H218407 0.454 5.205 10.234 0.5160 0.4739 -0.6610 49170TIP3 OH218408 7.791 5.466 14.319 -0.4210 0.0807 0.1833 49170TIP3 H118409 7.880 5.447 14.289 0.5737 2.7716 1.0750 49170TIP3 H218410 7.797 5.554 14.358 -3.8197 1.0984 -1.1872 49171TIP3 OH218411 7.183 3.218 2.433 0.1383 -0.1733 0.0259 49171TIP3 H118412 7.242 3.214 2.358 0.7509 1.1505 0.4121 49171TIP3 H218413 7.237 3.251 2.505 -0.7760 -0.1078 0.7064 49172TIP3 OH218414 3.086 1.307 15.326 -0.2861 0.1882 -0.1307 49172TIP3 H118415 3.026 1.316 15.252 -0.9431 1.5092 0.5254 49172TIP3 H218416 3.058 1.374 15.388 2.7478 1.9170 -0.4112 49173TIP3 OH218417 5.779 8.723 12.532 0.7111 -0.0200 0.1799 49173TIP3 H118418 5.800 8.639 12.574 0.4018 0.2470 0.8898 49173TIP3 H218419 5.812 8.789 12.594 -2.3030 0.4386 1.4632 49174TIP3 OH218420 5.527 10.718 12.324 -1.0985 -0.5712 -0.0236 49174TIP3 H118421 5.462 10.771 12.278 0.3804 0.7086 -0.7212 49174TIP3 H218422 5.531 10.756 12.412 0.2998 0.8481 -0.6639 49175TIP3 OH218423 9.773 1.209 9.741 0.0385 0.1888 0.0742 49175TIP3 H118424 9.828 1.142 9.698 0.3771 0.0102 0.7664 49175TIP3 H218425 9.709 1.159 9.790 0.1932 0.3767 0.4679 49176TIP3 OH218426 5.368 7.148 11.298 -0.6290 0.5971 -0.1464 49176TIP3 H118427 5.300 7.089 11.331 -0.7384 -0.0230 -1.4242 49176TIP3 H218428 5.425 7.164 11.373 0.6001 -2.7799 -0.2090 49177TIP3 OH218429 6.791 3.018 10.948 -0.4876 0.0340 0.8135 49177TIP3 H118430 6.729 3.069 10.896 -0.8106 0.4675 1.6089 49177TIP3 H218431 6.775 2.927 10.923 0.5510 0.3405 -1.1218 49178TIP3 OH218432 5.367 6.679 12.137 0.1361 -0.0677 0.0190 49178TIP3 H118433 5.365 6.704 12.044 1.2611 0.7389 0.2012 49178TIP3 H218434 5.342 6.759 12.184 -0.4357 -0.4756 0.4228 49179TIP3 OH218435 2.208 8.456 10.330 0.3222 -0.1471 -0.6540 49179TIP3 H118436 2.174 8.470 10.241 -1.3104 -2.4989 -0.5072 49179TIP3 H218437 2.131 8.431 10.381 1.7963 -3.5170 0.2532 49180TIP3 OH218438 1.603 10.568 4.228 -0.2340 0.4224 -0.1684 49180TIP3 H118439 1.537 10.532 4.289 -0.7005 1.5457 0.0131 49180TIP3 H218440 1.597 10.662 4.240 1.4463 0.5397 -0.1501 49181TIP3 OH218441 0.074 3.906 10.268 0.1576 -0.0058 -0.5274 49181TIP3 H118442 0.131 3.849 10.318 0.2575 -0.0887 -0.7336 49181TIP3 H218443 0.032 3.848 10.204 -0.8551 -0.1232 0.2116 49182TIP3 OH218444 7.305 3.158 10.404 -0.0264 -0.3517 -0.2820 49182TIP3 H118445 7.275 3.230 10.349 0.4707 -1.0108 -1.4412 49182TIP3 H218446 7.351 3.201 10.477 0.0983 0.5048 -0.8514 49183TIP3 OH218447 0.135 4.937 3.069 -0.4212 -0.5563 0.4684 49183TIP3 H118448 0.163 4.940 2.977 1.0399 -1.5248 0.8578 49183TIP3 H218449 0.217 4.933 3.118 -1.0812 1.8986 1.9472 49184TIP3 OH218450 0.083 9.329 12.213 -0.4192 -0.3399 0.3484 49184TIP3 H118451 0.072 9.269 12.140 -2.3171 1.0695 -0.6132 49184TIP3 H218452 0.017 9.397 12.198 0.8446 1.3493 2.0043 49185TIP3 OH218453 2.286 6.005 5.803 0.1559 0.1620 0.4781 49185TIP3 H118454 2.313 6.042 5.719 0.6110 -0.5871 0.2950 49185TIP3 H218455 2.190 6.001 5.797 -0.0731 2.7665 1.1134 49186TIP3 OH218456 3.352 3.053 2.937 -0.0304 0.2388 -0.4641 49186TIP3 H118457 3.316 3.041 3.025 -0.1971 -0.4326 -0.6174 49186TIP3 H218458 3.413 2.981 2.926 1.5769 1.4772 -0.1318 49187TIP3 OH218459 3.741 6.441 0.406 -0.6188 -0.3526 -0.1790 49187TIP3 H118460 3.753 6.528 0.444 1.6736 -0.9623 0.6950 49187TIP3 H218461 3.776 6.448 0.318 -0.8525 -0.2885 -0.2676 49188TIP3 OH218462 1.102 3.795 5.920 0.1121 -0.1866 -0.0009 49188TIP3 H118463 1.186 3.838 5.904 1.6081 -1.6291 3.0393 49188TIP3 H218464 1.119 3.703 5.901 0.5290 -1.1256 3.9828 49189TIP3 OH218465 4.514 2.363 14.094 0.1168 -0.0259 -0.0410 49189TIP3 H118466 4.539 2.432 14.032 1.7252 -1.0853 -0.6372 49189TIP3 H218467 4.429 2.391 14.128 0.1316 1.5983 -1.2170 49190TIP3 OH218468 3.519 0.136 4.786 0.9869 -0.0845 0.1881 49190TIP3 H118469 3.574 0.126 4.863 -1.5992 0.5944 2.2482 49190TIP3 H218470 3.482 0.224 4.794 -0.6585 -0.6324 -0.9089 49191TIP3 OH218471 10.330 9.262 3.102 0.3608 -0.0655 -0.1181 49191TIP3 H118472 10.309 9.352 3.126 0.6846 0.9344 -3.2017 49191TIP3 H218473 10.385 9.269 3.024 0.2410 -2.9424 -0.5887 49192TIP3 OH218474 5.538 9.627 3.814 0.0429 -0.1854 -0.3713 49192TIP3 H118475 5.601 9.571 3.768 -0.8513 -0.1621 -1.6773 49192TIP3 H218476 5.518 9.697 3.752 -0.2899 0.5353 0.5242 49193TIP3 OH218477 10.844 4.990 5.159 -0.6442 -0.0618 0.0739 49193TIP3 H118478 10.934 4.987 5.125 -0.3917 -0.8211 0.8028 49193TIP3 H218479 10.834 5.081 5.189 1.1011 -0.7412 3.1545 49194TIP3 OH218480 1.281 3.208 9.994 -0.0401 0.1086 0.0744 49194TIP3 H118481 1.316 3.129 10.035 0.2834 0.0937 -0.2329 49194TIP3 H218482 1.194 3.182 9.964 -0.1682 0.0385 0.4984 49195TIP3 OH218483 1.817 11.229 2.922 -0.3875 -0.3672 -0.3474 49195TIP3 H118484 1.816 11.148 2.872 0.7569 -1.5217 1.4047 49195TIP3 H218485 1.812 11.201 3.013 0.7609 1.4865 0.3369 49196TIP3 OH218486 5.646 6.577 0.249 0.0451 0.1455 0.1309 49196TIP3 H118487 5.624 6.622 0.167 -0.8260 -0.2129 0.1654 49196TIP3 H218488 5.721 6.522 0.225 -0.8160 -0.7051 -0.6843 49197TIP3 OH218489 8.187 5.346 12.694 -0.0409 -0.2195 0.3027 49197TIP3 H118490 8.245 5.281 12.734 0.0327 -1.2437 -1.3636 49197TIP3 H218491 8.193 5.422 12.752 -0.7439 -1.9244 2.7806 49198TIP3 OH218492 11.166 10.418 3.936 -0.3670 -0.2813 -0.2137 49198TIP3 H118493 11.164 10.337 3.987 -1.3033 0.2584 0.6314 49198TIP3 H218494 11.076 10.451 3.939 0.1182 1.0910 -0.0448 49199TIP3 OH218495 10.757 2.453 14.392 0.1717 0.5624 -0.1085 49199TIP3 H118496 10.699 2.386 14.355 0.7197 0.7152 -1.2719 49199TIP3 H218497 10.718 2.536 14.363 -0.2471 0.7523 0.9484 49200TIP3 OH218498 7.810 9.457 11.609 0.1226 0.4086 -0.2031 49200TIP3 H118499 7.824 9.460 11.514 -0.1827 1.9375 -0.2265 49200TIP3 H218500 7.715 9.461 11.619 0.1339 -0.1244 0.1756 49201TIP3 OH218501 11.644 1.918 0.663 -0.0709 -0.2892 -0.5386 49201TIP3 H118502 11.644 2.011 0.686 -3.2833 -0.4211 0.5193 49201TIP3 H218503 11.618 1.916 0.571 0.3275 -0.1684 -0.6589 49202TIP3 OH218504 9.126 0.197 10.144 -0.3426 -0.0828 -0.0025 49202TIP3 H118505 9.069 0.149 10.204 1.4043 -1.7697 0.4298 49202TIP3 H218506 9.215 0.179 10.177 0.5248 1.0522 -1.6030 49203TIP3 OH218507 2.139 9.035 1.739 -0.0201 0.7418 0.3006 49203TIP3 H118508 2.190 9.093 1.796 0.0308 0.2795 0.7324 49203TIP3 H218509 2.172 8.947 1.758 -0.8799 0.4449 0.4924 49204TIP3 OH218510 5.627 0.440 14.914 -0.3187 -0.2686 0.6788 49204TIP3 H118511 5.633 0.523 14.960 -1.6127 0.6163 -0.6494 49204TIP3 H218512 5.533 0.425 14.904 -0.0910 -0.4797 -1.5260 49205TIP3 OH218513 2.815 3.207 0.875 -0.3571 -0.4767 -0.6988 49205TIP3 H118514 2.783 3.147 0.808 -1.0062 -0.4966 -0.3804 49205TIP3 H218515 2.863 3.151 0.936 0.0556 -0.4886 -1.0254 49206TIP3 OH218516 6.637 6.319 10.805 0.6577 -0.5402 0.1387 49206TIP3 H118517 6.672 6.237 10.771 -0.9420 -0.9994 -0.5316 49206TIP3 H218518 6.550 6.326 10.765 -0.1127 0.3956 1.8450 49207TIP3 OH218519 8.067 9.448 10.862 -0.0333 0.4241 0.2299 49207TIP3 H118520 8.096 9.418 10.776 -0.4081 -1.9523 0.8530 49207TIP3 H218521 8.148 9.463 10.911 0.1749 1.4890 -0.4065 49208TIP3 OH218522 5.209 0.976 14.550 -0.2315 -0.0384 0.5079 49208TIP3 H118523 5.294 0.935 14.564 0.9775 1.0662 -2.6081 49208TIP3 H218524 5.215 1.060 14.595 0.5234 0.1865 0.0141 49209TIP3 OH218525 6.219 9.820 3.120 -0.1606 -0.1454 0.0322 49209TIP3 H118526 6.227 9.729 3.149 -2.4273 -0.3499 0.2137 49209TIP3 H218527 6.140 9.852 3.164 1.3725 2.4074 1.1055 49210TIP3 OH218528 1.210 7.682 13.670 0.3449 0.2679 -0.2031 49210TIP3 H118529 1.264 7.725 13.736 1.3645 -0.0777 -0.8056 49210TIP3 H218530 1.199 7.747 13.601 0.0415 0.3160 -0.1102 49211TIP3 OH218531 5.702 11.148 3.568 0.4163 0.6162 0.2349 49211TIP3 H118532 5.770 11.094 3.527 -0.9210 -1.0279 0.0526 49211TIP3 H218533 5.750 11.209 3.623 2.0359 -1.3622 1.1756 49212TIP3 OH218534 0.555 6.659 0.318 -0.0062 0.2532 -0.3635 49212TIP3 H118535 0.552 6.595 0.388 1.4948 1.5324 0.9525 49212TIP3 H218536 0.597 6.613 0.245 -1.0772 -0.9219 -0.2617 49213TIP3 OH218537 8.952 9.495 10.395 -0.3400 -0.2187 0.5822 49213TIP3 H118538 8.928 9.588 10.392 -0.8092 -0.3303 -2.0085 49213TIP3 H218539 8.963 9.476 10.488 -0.0018 2.4740 1.1898 49214TIP3 OH218540 9.718 1.364 14.316 -0.0770 -0.0660 -0.2365 49214TIP3 H118541 9.650 1.298 14.329 -0.2639 0.3827 1.3271 49214TIP3 H218542 9.673 1.436 14.271 -0.5710 0.0686 0.4419 49215TIP3 OH218543 8.217 1.757 11.410 -0.3361 -0.3116 0.1795 49215TIP3 H118544 8.183 1.733 11.324 -2.7913 2.0607 0.3728 49215TIP3 H218545 8.310 1.774 11.394 -1.0165 1.5416 -2.3842 49216TIP3 OH218546 11.188 6.286 10.818 0.1692 -0.1818 -0.5315 49216TIP3 H118547 11.189 6.379 10.839 0.0367 -0.0116 -1.2515 49216TIP3 H218548 11.224 6.243 10.896 1.2850 0.5533 -0.6139 49217TIP3 OH218549 11.051 1.795 4.475 -0.3286 -0.5977 0.1860 49217TIP3 H118550 11.122 1.838 4.522 -1.0180 0.8151 -0.0174 49217TIP3 H218551 10.978 1.857 4.480 -1.3990 -1.8134 -0.0161 49218TIP3 OH218552 6.325 1.497 1.213 0.5054 0.2343 0.0279 49218TIP3 H118553 6.233 1.515 1.236 0.2792 -1.1372 0.2818 49218TIP3 H218554 6.356 1.579 1.174 -0.5476 1.0251 0.7955 49219TIP3 OH218555 4.298 10.427 5.617 0.3074 -0.2275 -0.2987 49219TIP3 H118556 4.354 10.439 5.540 -0.1301 0.9579 -0.4457 49219TIP3 H218557 4.210 10.448 5.586 -0.3356 -2.5325 -0.1993 49220TIP3 OH218558 5.938 11.296 8.636 -0.4375 -0.2636 -0.6995 49220TIP3 H118559 5.880 11.361 8.597 -0.0596 0.2932 -0.3543 49220TIP3 H218560 5.915 11.296 8.729 0.1598 0.0197 -0.5443 49221TIP3 OH218561 2.279 11.733 13.452 0.8131 0.4785 -0.0717 49221TIP3 H118562 2.373 11.719 13.466 0.9144 -0.3369 -1.3678 49221TIP3 H218563 2.269 11.735 13.357 -0.5724 -0.0711 0.0340 49222TIP3 OH218564 5.246 9.652 1.929 0.0833 0.1383 0.2235 49222TIP3 H118565 5.281 9.719 1.869 -1.7611 0.5830 -0.4424 49222TIP3 H218566 5.211 9.584 1.871 -1.0712 0.2234 0.7849 49223TIP3 OH218567 4.225 5.708 0.904 0.1206 0.7733 -0.4289 49223TIP3 H118568 4.300 5.757 0.869 -0.1563 0.7270 -1.0937 49223TIP3 H218569 4.162 5.706 0.833 -0.1294 -0.0102 -0.1970 49224TIP3 OH218570 0.402 12.095 12.960 0.0682 -0.1583 0.1148 49224TIP3 H118571 0.432 12.061 12.876 -0.8091 0.6334 -0.5378 49224TIP3 H218572 0.371 0.060 12.941 -1.6629 -0.5311 0.9337 49225TIP3 OH218573 8.367 7.962 10.956 0.3146 0.5424 -0.1816 49225TIP3 H118574 8.323 7.885 10.921 0.1429 0.2121 0.7517 49225TIP3 H218575 8.451 7.928 10.989 0.0880 0.6936 0.5505 49226TIP3 OH218576 4.657 9.402 12.471 0.6677 0.5467 0.1238 49226TIP3 H118577 4.750 9.400 12.492 0.7199 1.0490 -0.0516 49226TIP3 H218578 4.613 9.377 12.552 0.9364 0.6918 0.3135 49227TIP3 OH218579 7.219 4.583 14.652 -0.2932 0.0586 0.4316 49227TIP3 H118580 7.146 4.644 14.642 -1.0306 -0.8756 -0.1145 49227TIP3 H218581 7.273 4.621 14.721 -1.7923 0.3036 1.5299 49228TIP3 OH218582 3.473 6.779 10.582 0.2791 0.2016 0.0326 49228TIP3 H118583 3.442 6.698 10.623 0.1758 -0.0324 -0.4937 49228TIP3 H218584 3.492 6.837 10.655 1.1316 -0.5763 0.4478 49229TIP3 OH218585 8.562 4.903 11.829 0.0465 -0.4571 0.4647 49229TIP3 H118586 8.613 4.877 11.906 0.7102 0.7485 0.4388 49229TIP3 H218587 8.576 4.997 11.820 -2.3350 -0.0360 0.5598 49230TIP3 OH218588 4.746 6.840 4.831 -0.1077 0.5937 -0.4956 49230TIP3 H118589 4.677 6.864 4.769 -0.6224 1.0529 0.2479 49230TIP3 H218590 4.825 6.884 4.797 0.4679 -1.8943 -2.7516 49231TIP3 OH218591 9.307 4.193 11.065 0.4851 -0.9427 -0.3707 49231TIP3 H118592 9.278 4.123 11.008 1.1437 -0.9088 -0.7590 49231TIP3 H218593 9.391 4.221 11.029 0.4984 -0.3286 0.1004 49232TIP3 OH218594 6.067 9.116 3.319 -0.4061 0.0678 -0.1967 49232TIP3 H118595 6.131 9.101 3.249 0.3286 1.0117 0.2458 49232TIP3 H218596 6.020 9.033 3.327 1.3725 -0.9727 0.0733 49233TIP3 OH218597 11.532 1.316 13.661 0.1008 0.3026 -0.4169 49233TIP3 H118598 11.608 1.374 13.668 -0.9161 1.5950 0.5623 49233TIP3 H218599 11.504 1.303 13.752 -0.1076 -1.1888 -0.6764 49234TIP3 OH218600 6.225 0.912 13.934 -0.0144 0.3094 -0.5729 49234TIP3 H118601 6.231 0.825 13.973 1.0789 0.6329 0.0400 49234TIP3 H218602 6.164 0.902 13.862 -1.1783 -0.5893 0.4915 49235TIP3 OH218603 11.117 2.519 12.994 -0.6483 -0.4779 -0.6270 49235TIP3 H118604 11.048 2.577 12.962 0.1184 1.2095 0.6140 49235TIP3 H218605 11.166 2.494 12.916 -0.2414 1.6097 -1.0942 49236TIP3 OH218606 7.064 0.929 0.128 0.4920 -0.1754 0.4464 49236TIP3 H118607 7.016 0.974 0.197 2.3094 1.1448 0.9366 49236TIP3 H218608 7.112 0.859 0.173 0.6630 -0.1438 0.3153 49237TIP3 OH218609 5.772 4.915 2.572 -0.2317 0.3620 0.0593 49237TIP3 H118610 5.734 4.847 2.629 0.9992 -1.4610 -1.1636 49237TIP3 H218611 5.818 4.974 2.632 1.8093 -2.0051 1.0375 49238TIP3 OH218612 11.990 5.006 15.326 -0.3875 -0.0802 -0.1005 49238TIP3 H118613 11.904 5.046 15.309 0.1618 1.8222 1.2182 49238TIP3 H218614 11.984 4.974 15.416 -0.3368 -1.8029 -0.6768 49239TIP3 OH218615 1.858 1.939 3.944 0.4766 -0.7568 0.2510 49239TIP3 H118616 1.786 1.885 3.913 -0.0637 -0.1835 0.4783 49239TIP3 H218617 1.929 1.923 3.883 -0.5997 0.4512 -1.3972 49240TIP3 OH218618 12.016 4.033 10.763 0.5382 0.5593 0.3312 49240TIP3 H118619 11.923 4.053 10.746 -0.1551 -2.2786 0.1978 49240TIP3 H218620 12.045 3.987 10.684 1.0954 -1.3796 1.6072 49241TIP3 OH218621 0.634 12.105 3.213 0.2361 0.2315 0.1582 49241TIP3 H118622 0.584 0.053 3.175 -0.4640 -0.6680 -0.6653 49241TIP3 H218623 0.677 12.063 3.138 -1.2156 -1.6025 0.2727 49242TIP3 OH218624 4.355 10.799 4.584 0.2216 0.3284 0.7217 49242TIP3 H118625 4.371 10.705 4.571 -1.0520 0.1710 0.0557 49242TIP3 H218626 4.285 10.803 4.648 -0.0177 0.8005 0.4396 49243TIP3 OH218627 4.695 7.466 14.226 -0.9664 -0.2047 0.3059 49243TIP3 H118628 4.696 7.477 14.131 0.9347 1.4029 0.4599 49243TIP3 H218629 4.621 7.519 14.256 -1.6614 -0.8343 -0.2688 49244TIP3 OH218630 0.889 9.461 12.546 -0.2266 -0.9253 -0.4209 49244TIP3 H118631 0.822 9.504 12.601 1.8988 1.1364 0.7667 49244TIP3 H218632 0.905 9.377 12.589 1.0477 0.4393 2.0529 49245TIP3 OH218633 5.048 3.744 4.785 -0.4844 -0.6393 0.9371 49245TIP3 H118634 5.130 3.716 4.745 -0.4652 0.8017 -0.1083 49245TIP3 H218635 4.983 3.680 4.756 -0.1145 -0.6502 0.1282 49246TIP3 OH218636 9.229 0.799 11.218 0.3376 0.3436 0.2533 49246TIP3 H118637 9.173 0.722 11.217 -1.8240 1.6504 3.2952 49246TIP3 H218638 9.306 0.773 11.268 -1.2074 0.4723 2.9013 49247TIP3 OH218639 0.256 8.115 13.027 -0.3799 -0.3072 0.6348 49247TIP3 H118640 0.267 8.182 13.095 0.7129 -0.9131 1.0686 49247TIP3 H218641 0.198 8.156 12.963 2.5311 2.2302 -0.6345 49248TIP3 OH218642 4.730 10.277 12.512 -0.1642 -0.1787 0.6493 49248TIP3 H118643 4.810 10.330 12.507 -0.6910 0.6506 0.7734 49248TIP3 H218644 4.758 10.195 12.552 0.4890 0.4211 1.4749 49249TIP3 OH218645 9.709 3.046 11.296 -0.1683 -0.5289 -0.1145 49249TIP3 H118646 9.675 3.122 11.250 1.9222 -0.3372 -1.4817 49249TIP3 H218647 9.726 3.077 11.385 0.4879 0.5939 -0.6026 49250TIP3 OH218648 5.676 0.549 3.670 0.0117 1.0915 0.5463 49250TIP3 H118649 5.660 0.513 3.757 1.0049 1.8979 1.0914 49250TIP3 H218650 5.751 0.608 3.682 -1.3774 3.1698 -0.3251 49251TIP3 OH218651 10.403 2.403 13.165 -0.7350 -0.1208 -0.4987 49251TIP3 H118652 10.430 2.345 13.094 1.8432 -0.4218 0.6208 49251TIP3 H218653 10.485 2.435 13.203 -2.0166 0.6095 1.8655 49252TIP3 OH218654 10.467 9.339 15.273 0.2654 -0.0034 -0.0051 49252TIP3 H118655 10.491 9.424 15.235 -1.3337 0.8721 0.8187 49252TIP3 H218656 10.546 9.308 15.316 1.0492 0.7792 -0.8617 49253TIP3 OH218657 6.305 1.374 5.236 0.1073 0.0735 0.4489 49253TIP3 H118658 6.335 1.301 5.290 2.0564 -0.2857 -0.9936 49253TIP3 H218659 6.331 1.452 5.286 -0.6443 -0.2020 1.2994 49254TIP3 OH218660 7.271 4.797 1.306 -0.3987 0.2128 0.0635 49254TIP3 H118661 7.301 4.866 1.246 0.7689 -0.1550 0.2032 49254TIP3 H218662 7.178 4.816 1.319 -0.4107 0.9674 -0.9624 49255TIP3 OH218663 4.147 10.543 2.934 0.5234 -0.3972 0.0139 49255TIP3 H118664 4.138 10.513 3.024 0.0591 0.7654 0.3709 49255TIP3 H218665 4.062 10.524 2.894 0.2394 0.3937 0.2318 49256TIP3 OH218666 2.348 8.706 3.378 0.6364 0.0820 -0.0713 49256TIP3 H118667 2.306 8.632 3.421 2.0271 -1.2491 -0.8751 49256TIP3 H218668 2.300 8.783 3.408 -1.5262 -1.2194 0.0030 49257TIP3 OH218669 1.812 8.672 4.450 0.5655 -0.5914 -0.0817 49257TIP3 H118670 1.803 8.592 4.501 0.1689 -0.7206 -0.3501 49257TIP3 H218671 1.905 8.673 4.424 0.4471 -1.2700 -0.5691 49258TIP3 OH218672 3.048 5.432 15.430 -0.3806 -0.3977 -0.6304 49258TIP3 H118673 3.094 5.512 15.453 -0.4529 -0.2432 -1.0199 49258TIP3 H218674 3.100 5.394 15.359 -0.4741 -0.5785 -0.6037 49259TIP3 OH218675 7.607 6.051 10.910 -0.1106 -0.1698 -0.0431 49259TIP3 H118676 7.560 5.984 10.960 -0.4061 -0.8034 -1.1279 49259TIP3 H218677 7.544 6.077 10.842 0.7265 -0.2574 -0.8625 49260TIP3 OH218678 8.762 3.209 2.423 -0.5644 -0.1132 -0.1295 49260TIP3 H118679 8.732 3.139 2.364 1.1335 -0.7315 -0.2986 49260TIP3 H218680 8.773 3.285 2.366 0.5645 -0.5682 -0.5389 49261TIP3 OH218681 6.078 4.470 11.931 -0.1538 -0.0907 0.0969 49261TIP3 H118682 6.019 4.439 11.999 -0.6874 2.9434 1.1755 49261TIP3 H218683 6.139 4.528 11.976 0.7024 0.5390 -1.7366 49262TIP3 OH218684 6.732 3.819 12.957 0.1382 -0.5483 -0.1150 49262TIP3 H118685 6.661 3.764 12.992 -1.3109 -1.3396 -3.8377 49262TIP3 H218686 6.692 3.905 12.944 0.2186 -0.6395 -1.0311 49263TIP3 OH218687 10.079 1.482 14.756 -0.2049 -0.3857 -0.4341 49263TIP3 H118688 10.040 1.569 14.762 -0.5809 -0.4500 -1.6908 49263TIP3 H218689 10.013 1.423 14.791 0.3821 -0.1016 1.2150 49264TIP3 OH218690 11.417 2.879 13.272 -0.4300 0.0608 0.0377 49264TIP3 H118691 11.374 2.885 13.358 -1.3459 -0.8118 -0.3337 49264TIP3 H218692 11.389 2.794 13.238 -0.6218 0.6793 -1.4110 49265TIP3 OH218693 10.547 4.646 14.127 -0.0027 0.5172 0.2960 49265TIP3 H118694 10.524 4.730 14.167 3.9829 0.7604 2.6613 49265TIP3 H218695 10.579 4.669 14.040 -1.7973 0.9721 -0.2886 49266TIP3 OH218696 6.573 3.855 0.946 0.0765 0.0653 0.2341 49266TIP3 H118697 6.653 3.806 0.929 -0.2200 -0.1819 -0.4705 49266TIP3 H218698 6.508 3.817 0.888 -0.2685 1.0147 -0.0282 49267TIP3 OH218699 11.410 4.619 3.662 0.0171 -0.0637 0.0292 49267TIP3 H118700 11.336 4.561 3.644 1.5354 -2.0809 -0.0080 49267TIP3 H218701 11.409 4.631 3.757 0.3899 -1.1970 0.1924 49268TIP3 OH218702 11.714 6.670 3.838 -0.6898 0.2209 -0.1324 49268TIP3 H118703 11.774 6.630 3.775 -2.9297 -1.9761 -1.0286 49268TIP3 H218704 11.672 6.740 3.790 0.4110 1.1473 0.2091 49269TIP3 OH218705 5.947 1.744 13.961 0.4369 -1.1221 -0.0796 49269TIP3 H118706 5.951 1.680 14.032 -0.4985 -0.4925 0.5598 49269TIP3 H218707 5.935 1.828 14.004 -1.3675 -0.8487 -0.9882 49270TIP3 OH218708 11.437 4.514 9.920 0.1492 1.0161 0.1032 49270TIP3 H118709 11.381 4.546 9.849 -0.1579 -0.3933 -0.3122 49270TIP3 H218710 11.514 4.572 9.917 -1.1382 2.8163 0.5317 49271TIP3 OH218711 9.510 10.199 1.677 0.0536 -0.1744 -0.3423 49271TIP3 H118712 9.525 10.144 1.754 -0.4197 -0.4718 -0.4598 49271TIP3 H218713 9.499 10.287 1.713 0.3477 -0.2260 -0.1146 49272TIP3 OH218714 3.720 9.115 5.509 -0.5379 0.4135 -0.4896 49272TIP3 H118715 3.808 9.108 5.471 0.6774 1.1364 1.9552 49272TIP3 H218716 3.735 9.110 5.603 -3.3588 -1.2674 -0.0202 49273TIP3 OH218717 5.630 0.529 0.572 -0.2717 0.6765 -0.2248 49273TIP3 H118718 5.541 0.522 0.606 0.4261 0.5054 1.6697 49273TIP3 H218719 5.657 0.619 0.591 0.3006 0.4380 0.1336 49274TIP3 OH218720 3.541 5.356 12.433 -0.0894 -0.3092 -0.2374 49274TIP3 H118721 3.629 5.327 12.407 0.0813 0.7491 -0.9035 49274TIP3 H218722 3.484 5.328 12.362 -0.5248 -2.0413 0.7356 49275TIP3 OH218723 3.838 2.227 12.669 0.0916 0.0011 0.4956 49275TIP3 H118724 3.928 2.256 12.680 0.9662 -1.4978 -1.8658 49275TIP3 H218725 3.835 2.140 12.710 0.2937 -0.7513 -1.0050 49276TIP3 OH218726 3.285 10.983 0.720 0.3376 -0.2288 0.0895 49276TIP3 H118727 3.301 10.929 0.642 -0.4643 -2.5677 1.4231 49276TIP3 H218728 3.273 11.071 0.686 2.3862 -0.7137 -2.1878 49277TIP3 OH218729 1.117 11.269 1.158 -0.4346 -0.1564 0.0561 49277TIP3 H118730 1.023 11.258 1.171 -0.2278 -0.1239 1.9047 49277TIP3 H218731 1.135 11.359 1.184 0.1284 -0.2297 -0.0589 49278TIP3 OH218732 2.175 7.834 4.955 0.1566 0.8705 0.1965 49278TIP3 H118733 2.255 7.782 4.964 -0.1479 0.1256 -1.1666 49278TIP3 H218734 2.104 7.772 4.972 -0.1727 1.2431 0.1977 49279TIP3 OH218735 4.196 11.313 1.236 0.3865 -0.1780 -0.0834 49279TIP3 H118736 4.153 11.238 1.196 0.5311 -0.6386 0.6268 49279TIP3 H218737 4.272 11.277 1.280 0.7306 0.4517 -0.1525 49280TIP3 OH218738 2.652 8.758 0.839 -0.1527 -0.3413 0.5027 49280TIP3 H118739 2.582 8.822 0.846 -1.4423 -1.4373 -1.3900 49280TIP3 H218740 2.672 8.734 0.930 -0.7126 1.5572 1.1642 49281TIP3 OH218741 1.197 0.241 4.355 0.4070 -0.1593 -0.7550 49281TIP3 H118742 1.249 0.174 4.399 1.4983 0.1105 -1.5932 49281TIP3 H218743 1.261 0.299 4.314 -0.5503 -0.0793 -2.2252 49282TIP3 OH218744 6.372 2.967 3.660 -0.6622 0.3336 -0.3323 49282TIP3 H118745 6.285 3.007 3.665 -0.2893 1.3610 -1.7599 49282TIP3 H218746 6.430 3.029 3.704 -0.9044 -1.3425 2.5998 49283TIP3 OH218747 1.106 6.445 3.584 0.3028 0.2030 -0.5425 49283TIP3 H118748 1.120 6.359 3.546 2.6231 -1.3243 3.1984 49283TIP3 H218749 1.164 6.503 3.536 1.0761 -1.0043 -1.1069 49284TIP3 OH218750 0.038 4.737 15.149 0.0366 -1.1330 0.4358 49284TIP3 H118751 12.106 4.710 15.222 -0.5227 -0.0201 0.4456 49284TIP3 H218752 0.127 4.729 15.183 -0.2457 1.6234 2.1306 49285TIP3 OH218753 8.128 1.635 0.779 0.2283 -0.3949 0.1953 49285TIP3 H118754 8.036 1.660 0.768 0.6906 2.2384 1.6603 49285TIP3 H218755 8.169 1.657 0.696 0.1078 1.4399 0.5883 49286TIP3 OH218756 5.803 2.956 11.614 0.5063 0.5767 0.5755 49286TIP3 H118757 5.715 2.965 11.577 0.7393 -1.3275 -0.5537 49286TIP3 H218758 5.788 2.946 11.708 -0.4522 0.8579 0.4635 49287TIP3 OH218759 2.656 9.841 0.611 0.4413 0.1757 -0.3927 49287TIP3 H118760 2.566 9.833 0.642 0.6163 0.7537 0.2898 49287TIP3 H218761 2.652 9.814 0.519 0.2005 -3.0169 0.4489 49288TIP3 OH218762 1.630 11.685 1.446 0.0917 -0.4615 0.4523 49288TIP3 H118763 1.666 11.603 1.412 2.1095 0.0708 1.1945 49288TIP3 H218764 1.546 11.694 1.400 -0.1216 -2.8329 0.2218 49289TIP3 OH218765 1.113 11.620 4.506 0.1017 -0.5050 -0.6955 49289TIP3 H118766 1.049 11.685 4.533 -1.4339 -1.8205 -1.0117 49289TIP3 H218767 1.103 11.615 4.411 1.9425 0.5079 -0.9968 49290TIP3 OH218768 8.879 6.070 3.471 0.6748 0.1068 -0.2360 49290TIP3 H118769 8.948 6.018 3.428 1.1450 0.4903 0.0526 49290TIP3 H218770 8.798 6.039 3.430 1.0264 -0.2513 -0.6805 49291TIP3 OH218771 2.283 9.775 1.825 0.5570 -0.0972 -0.1962 49291TIP3 H118772 2.237 9.800 1.905 1.6761 1.4568 0.0187 49291TIP3 H218773 2.214 9.742 1.767 -0.5549 0.4815 0.7470 49292TIP3 OH218774 1.528 12.086 5.801 0.3135 0.3104 -0.3830 49292TIP3 H118775 1.547 0.014 5.879 -0.1649 1.5169 -1.0469 49292TIP3 H218776 1.457 12.027 5.828 -0.4642 1.3408 -0.1498 49293TIP3 OH218777 10.132 3.158 14.806 0.3769 -0.4247 0.7499 49293TIP3 H118778 10.155 3.089 14.868 0.2300 0.0839 1.3907 49293TIP3 H218779 10.209 3.215 14.804 0.1831 -0.1527 0.8820 49294TIP3 OH218780 11.506 7.641 10.114 0.5662 -0.3170 0.5984 49294TIP3 H118781 11.412 7.655 10.119 0.6985 0.5410 0.9707 49294TIP3 H218782 11.517 7.546 10.110 -0.3085 -0.4198 0.6046 49295TIP3 OH218783 10.639 1.658 10.598 0.4093 -0.5306 -0.1660 49295TIP3 H118784 10.724 1.624 10.569 -0.4480 -2.0643 -1.0351 49295TIP3 H218785 10.605 1.705 10.522 -0.1485 -1.1840 -0.3255 49296TIP3 OH218786 5.864 2.594 2.739 0.1635 0.2979 0.0303 49296TIP3 H118787 5.879 2.681 2.701 1.7729 -0.0466 -0.1966 49296TIP3 H218788 5.885 2.533 2.668 -0.9975 -0.2882 0.1716 49297TIP3 OH218789 6.517 4.958 12.585 0.4353 0.0322 0.3686 49297TIP3 H118790 6.437 5.001 12.557 0.4219 0.7685 1.4770 49297TIP3 H218791 6.495 4.919 12.670 0.4417 -2.2033 -0.6039 49298TIP3 OH218792 11.758 1.141 2.461 0.6135 0.5644 0.0976 49298TIP3 H118793 11.761 1.172 2.552 1.7882 1.4494 -0.2224 49298TIP3 H218794 11.664 1.131 2.443 0.0914 3.9945 0.2332 49299TIP3 OH218795 11.375 8.637 1.117 -0.5644 -0.0752 -0.1085 49299TIP3 H118796 11.409 8.677 1.197 -2.0366 0.1956 0.3988 49299TIP3 H218797 11.283 8.663 1.113 -0.2338 1.0660 -2.6135 49300TIP3 OH218798 0.296 7.156 4.987 0.2321 0.1251 -0.2580 49300TIP3 H118799 0.255 7.115 5.064 0.0359 -1.0603 -0.9776 49300TIP3 H218800 0.279 7.250 4.999 -1.1613 -0.1703 0.3704 49301TIP3 OH218801 10.972 4.122 12.890 -0.1581 0.0825 0.0445 49301TIP3 H118802 11.024 4.095 12.966 -2.7108 0.3934 2.0579 49301TIP3 H218803 10.961 4.042 12.839 0.5042 -0.4428 0.6929 49302TIP3 OH218804 3.826 1.900 5.786 -0.4217 0.6901 0.4879 49302TIP3 H118805 3.780 1.859 5.713 -0.4989 1.0564 0.3272 49302TIP3 H218806 3.794 1.854 5.864 0.1963 -0.1903 0.2391 49303TIP3 OH218807 1.369 8.155 14.642 0.3979 -0.0130 0.3436 49303TIP3 H118808 1.402 8.069 14.617 1.2738 0.3623 0.1715 49303TIP3 H218809 1.448 8.208 14.655 -0.1242 0.6906 0.7019 49304TIP3 OH218810 9.690 12.017 13.477 -0.0455 0.4538 -0.3806 49304TIP3 H118811 9.607 12.034 13.432 0.6274 -1.1885 -2.4095 49304TIP3 H218812 9.730 12.103 13.487 -2.0098 1.3043 0.7914 49305TIP3 OH218813 4.243 10.284 3.897 -0.2613 -0.7627 -0.3026 49305TIP3 H118814 4.328 10.293 3.938 -0.2014 -3.1009 0.2075 49305TIP3 H218815 4.222 10.372 3.866 2.1532 -0.0559 -0.1318 49306TIP3 OH218816 2.735 7.867 0.437 0.0362 0.0157 0.0989 49306TIP3 H118817 2.789 7.931 0.390 -0.9190 -0.5251 -1.8573 49306TIP3 H218818 2.764 7.782 0.403 -0.9284 -0.3716 0.2129 49307TIP3 OH218819 11.698 2.647 12.758 0.1606 -0.0513 0.5575 49307TIP3 H118820 11.626 2.596 12.721 0.0746 0.2336 0.3292 49307TIP3 H218821 11.719 2.603 12.840 -1.3937 0.8065 1.4715 49308TIP3 OH218822 6.226 11.158 4.410 0.0893 -0.2368 -1.3241 49308TIP3 H118823 6.230 11.063 4.414 -2.2186 -0.3891 -1.7157 49308TIP3 H218824 6.186 11.184 4.493 2.8179 0.6379 -0.1480 49309TIP3 OH218825 2.022 11.003 10.406 0.4184 -0.1230 -0.4793 49309TIP3 H118826 2.033 11.025 10.314 0.5826 -1.1539 -0.7193 49309TIP3 H218827 2.108 11.020 10.445 1.1613 -2.1779 -1.0760 49310TIP3 OH218828 6.361 4.117 15.173 -0.8405 -0.0496 -0.7632 49310TIP3 H118829 6.450 4.140 15.198 -0.0300 -1.5858 -2.1054 49310TIP3 H218830 6.340 4.177 15.102 -1.8873 1.9980 1.1138 49311TIP3 OH218831 9.510 7.805 3.922 -0.7482 -0.1868 0.3808 49311TIP3 H118832 9.558 7.778 3.843 1.3006 -3.2316 2.4421 49311TIP3 H218833 9.492 7.898 3.909 3.0342 0.4100 -1.9487 49312TIP3 OH218834 1.434 5.972 10.521 -0.0949 -0.0505 0.3251 49312TIP3 H118835 1.352 5.966 10.569 -0.9073 -2.4201 -1.1905 49312TIP3 H218836 1.427 5.906 10.452 2.9062 -0.0330 -0.1495 49313TIP3 OH218837 7.185 11.123 13.913 -0.4460 0.0446 -0.1666 49313TIP3 H118838 7.154 11.044 13.869 -1.3068 -0.6922 1.6546 49313TIP3 H218839 7.115 11.146 13.974 1.1060 0.3599 1.6066 49314TIP3 OH218840 10.605 7.044 10.259 -0.1095 -0.2562 0.1959 49314TIP3 H118841 10.682 7.083 10.302 0.3667 -0.9356 -0.0174 49314TIP3 H218842 10.641 7.003 10.181 -0.8766 0.4294 -0.5373 49315TIP3 OH218843 9.631 8.166 5.484 0.2199 -0.1571 -0.0249 49315TIP3 H118844 9.672 8.216 5.413 -1.3328 2.3347 0.6865 49315TIP3 H218845 9.672 8.200 5.563 0.1269 -1.0493 0.4094 49316TIP3 OH218846 11.797 10.037 5.131 0.1804 -0.0401 0.4484 49316TIP3 H118847 11.850 9.989 5.195 2.0625 -0.9000 -1.6297 49316TIP3 H218848 11.747 10.100 5.183 0.7164 -1.4805 2.8545 49317TIP3 OH218849 2.881 11.305 11.210 -0.3977 0.1844 0.2484 49317TIP3 H118850 2.960 11.334 11.165 -0.6735 0.7527 0.1288 49317TIP3 H218851 2.818 11.289 11.139 -0.0828 -1.2750 0.2571 49318TIP3 OH218852 0.507 3.358 14.489 0.6077 0.1510 -0.8536 49318TIP3 H118853 0.505 3.442 14.443 0.3791 -0.3293 -1.7333 49318TIP3 H218854 0.580 3.367 14.551 0.9682 0.7875 -1.3558 49319TIP3 OH218855 2.827 1.199 0.791 0.0081 0.7398 -0.2211 49319TIP3 H118856 2.854 1.253 0.717 -0.7279 0.1123 -0.9657 49319TIP3 H218857 2.778 1.127 0.752 -1.4097 1.0071 0.9538 49320TIP3 OH218858 9.649 7.918 3.581 -0.1459 -0.1231 0.4863 49320TIP3 H118859 9.718 7.978 3.553 -0.5965 -0.6444 -1.9820 49320TIP3 H218860 9.569 7.951 3.539 -1.2161 -0.2376 2.2825 49321TIP3 OH218861 8.593 3.053 2.578 0.0205 -0.0544 0.3720 49321TIP3 H118862 8.669 3.100 2.544 -1.1342 0.8001 -1.1195 49321TIP3 H218863 8.601 2.965 2.542 -0.0538 0.2356 -0.3746 49322TIP3 OH218864 3.660 8.000 14.795 -0.3299 -0.4305 -0.1038 49322TIP3 H118865 3.682 8.033 14.882 -0.0815 0.2603 -0.4214 49322TIP3 H218866 3.615 8.073 14.752 -0.1191 -0.6316 -0.6814 49323TIP3 OH218867 4.701 3.262 11.556 0.0597 -0.6892 -0.1489 49323TIP3 H118868 4.740 3.308 11.630 -1.1965 -0.7409 0.5689 49323TIP3 H218869 4.674 3.177 11.592 0.1838 -1.0397 -0.8684 49324TIP3 OH218870 4.831 1.529 1.615 0.2642 0.4412 0.0969 49324TIP3 H118871 4.906 1.509 1.671 0.5151 -1.3585 -0.8220 49324TIP3 H218872 4.755 1.512 1.671 0.5192 0.3835 0.4326 49325TIP3 OH218873 10.050 8.212 12.310 -0.2353 0.1994 -0.0251 49325TIP3 H118874 10.118 8.227 12.376 1.1287 -1.3563 -0.9981 49325TIP3 H218875 10.092 8.230 12.226 -1.1916 -0.2159 -0.6225 49326TIP3 OH218876 3.563 1.029 15.089 -0.1739 0.1944 -0.2920 49326TIP3 H118877 3.585 1.033 14.996 0.2003 -0.0870 -0.2186 49326TIP3 H218878 3.615 0.956 15.123 0.7799 1.1735 0.4310 49327TIP3 OH218879 3.140 7.724 0.927 -0.5544 -0.0975 -0.2380 49327TIP3 H118880 3.072 7.687 0.870 0.1519 -1.7014 -0.1087 49327TIP3 H218881 3.216 7.736 0.870 -0.4226 0.0852 -0.0266 49328TIP3 OH218882 0.755 7.710 12.711 -0.3452 -0.3908 -0.1841 49328TIP3 H118883 0.732 7.631 12.662 -0.3503 0.2064 -1.1884 49328TIP3 H218884 0.713 7.781 12.663 -0.1456 0.2504 0.5626 49329TIP3 OH218885 6.782 11.950 0.551 -0.1748 -0.0793 0.0312 49329TIP3 H118886 6.771 12.011 0.624 0.3268 2.2821 -1.7901 49329TIP3 H218887 6.718 11.978 0.486 1.1522 -0.5033 -1.4932 49330TIP3 OH218888 10.172 7.676 10.749 -0.3668 1.0773 0.3727 49330TIP3 H118889 10.265 7.660 10.732 -0.0213 2.6001 0.7382 49330TIP3 H218890 10.143 7.597 10.795 0.4929 0.1634 -0.5974 49331TIP3 OH218891 3.686 5.496 13.828 -0.9821 0.3286 0.1098 49331TIP3 H118892 3.625 5.514 13.899 -1.1882 -0.5837 0.1753 49331TIP3 H218893 3.639 5.520 13.749 -0.9242 0.9069 0.2487 49332TIP3 OH218894 10.620 7.874 11.818 -0.2532 0.4444 -0.1282 49332TIP3 H118895 10.535 7.900 11.782 0.1487 0.7569 -0.8913 49332TIP3 H218896 10.676 7.863 11.740 0.6112 1.0214 0.3955 49333TIP3 OH218897 11.953 11.980 5.325 -0.3829 0.9283 -0.5503 49333TIP3 H118898 12.007 12.034 5.382 0.4642 -0.6795 0.2648 49333TIP3 H218899 11.881 11.950 5.381 -0.1103 0.1722 -0.5847 49334TIP3 OH218900 2.607 3.978 11.825 -0.0048 0.4205 0.5221 49334TIP3 H118901 2.619 4.020 11.911 0.8782 -1.3483 1.3207 49334TIP3 H218902 2.537 3.914 11.840 0.5844 -0.3336 0.0884 49335TIP3 OH218903 3.516 11.949 2.515 -0.0689 0.0597 0.4982 49335TIP3 H118904 3.602 11.907 2.519 0.8144 1.9049 2.0625 49335TIP3 H218905 3.468 11.912 2.590 -0.5667 -0.7309 -0.1881 49336TIP3 OH218906 9.833 4.943 13.506 -0.7546 0.7569 0.3408 49336TIP3 H118907 9.793 5.030 13.500 -0.8113 0.7149 0.0940 49336TIP3 H218908 9.771 4.893 13.559 -0.7724 0.8403 0.4003 49337TIP3 OH218909 3.396 0.806 9.374 0.3564 -0.7378 0.1947 49337TIP3 H118910 3.450 0.883 9.392 -0.8298 0.0684 0.4429 49337TIP3 H218911 3.435 0.737 9.427 1.4703 -0.3320 -0.0685 49338TIP3 OH218912 0.105 3.559 3.567 0.0775 -0.2401 -0.2654 49338TIP3 H118913 0.018 3.596 3.580 -1.1473 -2.6292 -0.9419 49338TIP3 H218914 0.129 3.524 3.652 0.6579 0.9020 0.0572 49339TIP3 OH218915 1.161 8.660 5.648 0.1708 -0.1782 0.0852 49339TIP3 H118916 1.222 8.607 5.699 0.2221 -0.5159 -0.3123 49339TIP3 H218917 1.098 8.693 5.711 0.7643 0.1662 0.4999 49340TIP3 OH218918 8.859 0.456 13.094 -0.4778 -0.5867 -0.1192 49340TIP3 H118919 8.931 0.425 13.039 1.1399 -0.4633 1.8167 49340TIP3 H218920 8.863 0.552 13.086 1.6393 -0.3741 2.3043 49341TIP3 OH218921 8.813 9.134 9.697 0.4397 -0.2985 -0.0057 49341TIP3 H118922 8.773 9.149 9.612 -0.1411 0.6157 0.4084 49341TIP3 H218923 8.907 9.138 9.681 0.3348 -0.3796 -0.6412 49342TIP3 OH218924 3.034 6.233 13.398 -0.3530 -0.4107 0.0058 49342TIP3 H118925 3.052 6.149 13.356 -0.2536 0.2702 -1.3748 49342TIP3 H218926 3.107 6.289 13.373 0.2568 -0.2315 1.9584 49343TIP3 OH218927 8.364 0.756 13.438 0.0087 0.2378 0.8885 49343TIP3 H118928 8.341 0.714 13.521 -1.1213 -0.5449 0.2186 49343TIP3 H218929 8.445 0.714 13.411 -0.6055 -0.8686 0.6999 49344TIP3 OH218930 8.661 4.675 0.616 -1.0294 -0.2312 -0.0995 49344TIP3 H118931 8.569 4.678 0.644 -1.1734 -0.1166 -0.5720 49344TIP3 H218932 8.668 4.747 0.553 -0.0474 1.2649 1.6122 49345TIP3 OH218933 12.006 11.072 13.610 0.6433 0.0600 -0.3303 49345TIP3 H118934 11.993 11.134 13.682 -0.4532 0.5373 -0.9196 49345TIP3 H218935 12.069 11.115 13.553 0.1262 0.4967 -0.5758 49346TIP3 OH218936 4.656 7.861 14.860 0.0482 0.2105 -0.0509 49346TIP3 H118937 4.614 7.945 14.878 -1.1516 0.1876 -2.3972 49346TIP3 H218938 4.614 7.799 14.920 -1.5888 0.6518 -0.6918 49347TIP3 OH218939 9.882 7.450 14.916 -0.1396 -0.4053 -0.4882 49347TIP3 H118940 9.807 7.396 14.892 0.0024 -0.3881 -0.9821 49347TIP3 H218941 9.852 7.540 14.903 -0.4106 -0.3541 0.4323 49348TIP3 OH218942 0.878 8.639 11.604 -0.2274 0.0212 -0.2055 49348TIP3 H118943 0.851 8.554 11.568 1.0399 -0.0093 -1.1606 49348TIP3 H218944 0.957 8.619 11.654 -1.5061 0.1969 2.0358 49349TIP3 OH218945 1.966 3.785 4.768 0.1838 0.4061 0.0155 49349TIP3 H118946 1.903 3.726 4.727 0.7135 -0.0693 -0.1191 49349TIP3 H218947 1.950 3.775 4.862 0.3386 -0.0302 -0.0034 49350TIP3 OH218948 3.674 11.653 12.846 -0.6498 -0.1723 0.4245 49350TIP3 H118949 3.751 11.641 12.902 1.1988 0.6173 -1.8101 49350TIP3 H218950 3.703 11.715 12.779 -3.4510 0.6192 -0.1754 49351TIP3 OH218951 11.313 0.464 5.489 0.2436 0.4766 -0.5922 49351TIP3 H118952 11.256 0.392 5.462 -0.7677 1.2762 -0.6547 49351TIP3 H218953 11.310 0.526 5.417 -1.2372 1.9107 0.6188 49352TIP3 OH218954 0.824 1.018 14.710 -0.4438 1.0002 -0.4441 49352TIP3 H118955 0.876 1.050 14.636 0.2197 0.7842 -0.0799 49352TIP3 H218956 0.852 0.927 14.721 -0.1932 1.1657 0.3608 49353TIP3 OH218957 1.221 7.596 11.492 0.2112 0.1205 -0.4414 49353TIP3 H118958 1.132 7.624 11.476 0.0760 0.0920 0.2232 49353TIP3 H218959 1.271 7.627 11.416 -0.1810 0.9803 -0.3541 49354TIP3 OH218960 5.873 5.418 10.789 -0.4960 -0.0854 -0.4660 49354TIP3 H118961 5.944 5.418 10.723 0.0680 -1.1370 0.1134 49354TIP3 H218962 5.813 5.487 10.759 1.7452 2.3079 0.0897 49355TIP3 OH218963 9.079 11.126 12.686 -0.5200 -0.6483 -0.7461 49355TIP3 H118964 9.148 11.146 12.622 -0.8450 -0.0463 -0.9180 49355TIP3 H218965 9.007 11.092 12.632 -0.8833 0.0883 -0.7346 49356TIP3 OH218966 10.734 6.899 4.809 0.4242 -0.0933 -0.2366 49356TIP3 H118967 10.801 6.859 4.864 0.9828 1.8441 0.5538 49356TIP3 H218968 10.776 6.974 4.769 -1.3930 1.5427 0.7406 49357TIP3 OH218969 2.242 2.917 15.437 0.3360 0.5462 -0.8039 49357TIP3 H118970 2.322 2.961 15.408 -0.0324 1.0785 -1.0269 49357TIP3 H218971 2.268 2.868 0.054 1.3113 -0.7941 -1.9165 49358TIP3 OH218972 4.548 6.272 12.251 -0.4393 -0.2815 -0.2178 49358TIP3 H118973 4.552 6.358 12.208 -0.5065 0.9333 2.0667 49358TIP3 H218974 4.472 6.230 12.211 -0.6466 0.8649 -1.1131 49359TIP3 OH218975 7.064 1.208 4.845 -0.5486 0.3382 -0.2957 49359TIP3 H118976 7.141 1.199 4.901 0.0729 -0.5093 -1.2797 49359TIP3 H218977 6.990 1.195 4.905 0.1063 -0.8223 0.2874 49360TIP3 OH218978 7.078 4.107 3.403 0.0310 0.2478 0.1921 49360TIP3 H118979 7.071 4.025 3.452 -0.8331 0.0694 -0.2005 49360TIP3 H218980 7.030 4.171 3.456 1.9494 0.8972 1.2488 49361TIP3 OH218981 7.997 11.252 2.465 -0.3594 0.6097 -0.0880 49361TIP3 H118982 7.952 11.231 2.384 -0.1199 1.1192 -0.3540 49361TIP3 H218983 8.037 11.169 2.492 -1.0357 0.2695 -0.1020 49362TIP3 OH218984 10.671 3.144 2.730 0.2530 0.1154 -0.0886 49362TIP3 H118985 10.670 3.146 2.634 -1.4003 -1.9634 -0.2107 49362TIP3 H218986 10.606 3.208 2.757 -0.9159 -0.8705 -0.4916 49363TIP3 OH218987 9.387 7.786 10.475 -0.6112 -0.2629 0.4560 49363TIP3 H118988 9.457 7.742 10.523 -1.4810 -1.1128 0.9875 49363TIP3 H218989 9.314 7.789 10.536 -1.8185 -1.5684 -0.8443 49364TIP3 OH218990 1.827 1.371 5.361 0.1551 -0.1253 0.3211 49364TIP3 H118991 1.790 1.433 5.424 -1.3774 -0.4883 -0.1847 49364TIP3 H218992 1.905 1.415 5.327 1.0254 0.0894 2.4436 49365TIP3 OH218993 1.427 9.035 6.371 0.2896 -0.3236 0.1926 49365TIP3 H118994 1.399 8.980 6.298 -0.9815 1.4782 -0.7340 49365TIP3 H218995 1.353 9.035 6.432 0.8132 -0.6972 0.8523 49366TIP3 OH218996 9.854 1.067 10.595 0.2774 -0.5100 -0.3273 49366TIP3 H118997 9.845 1.144 10.652 -0.9336 -1.4565 0.8198 49366TIP3 H218998 9.921 1.092 10.532 -1.1856 2.1231 -0.9960 49367TIP3 OH218999 11.661 9.300 14.909 0.0848 0.0316 0.3586 49367TIP3 H119000 11.687 9.392 14.903 0.0706 0.1897 2.1789 49367TIP3 H219001 11.566 9.301 14.911 0.0974 0.0841 1.4583 49368TIP3 OH219002 8.200 3.307 0.611 -0.2525 -0.2783 0.3426 49368TIP3 H119003 8.128 3.355 0.570 -0.3218 -0.7074 -0.0421 49368TIP3 H219004 8.195 3.219 0.574 2.1759 0.3828 -1.8627 49369TIP3 OH219005 0.791 11.015 14.764 0.4609 -0.1579 -0.2971 49369TIP3 H119006 0.775 10.921 14.769 -0.0946 -0.0287 0.5077 49369TIP3 H219007 0.764 11.049 14.849 -2.4695 1.1860 -1.6352 49370TIP3 OH219008 8.167 3.972 0.987 -0.0657 0.0711 0.8361 49370TIP3 H119009 8.190 4.063 0.971 1.6594 -0.3986 0.4230 49370TIP3 H219010 8.194 3.956 1.077 1.0082 -0.3974 0.4511 49371TIP3 OH219011 7.180 1.369 15.212 -0.3698 0.0465 0.4648 49371TIP3 H119012 7.123 1.300 15.248 -1.6943 0.3651 -0.9200 49371TIP3 H219013 7.222 1.329 15.136 1.5642 -0.2743 1.6327 49372TIP3 OH219014 10.228 8.580 13.022 0.5024 -0.6254 0.1829 49372TIP3 H119015 10.216 8.512 13.089 -0.2461 -2.3192 -1.5719 49372TIP3 H219016 10.144 8.586 12.978 0.9499 0.5023 -0.5604 49373TIP3 OH219017 3.415 8.463 0.994 0.0738 0.0778 -0.4373 49373TIP3 H119018 3.455 8.419 0.919 0.9585 0.6245 -0.3018 49373TIP3 H219019 3.436 8.407 1.069 -0.4104 -0.2275 -0.5248 49374TIP3 OH219020 8.169 8.310 11.756 0.5949 -0.3357 0.4509 49374TIP3 H119021 8.239 8.373 11.773 2.1103 -1.6180 -0.7128 49374TIP3 H219022 8.144 8.279 11.843 0.9186 0.7040 0.9346 49375TIP3 OH219023 7.742 9.071 11.137 0.1523 -0.3317 0.0772 49375TIP3 H119024 7.772 9.025 11.215 0.8163 -0.0579 -0.0069 49375TIP3 H219025 7.818 9.070 11.078 0.5446 1.7519 0.4748 49376TIP3 OH219026 1.387 4.684 11.377 -0.2120 0.0812 0.4751 49376TIP3 H119027 1.447 4.717 11.444 -1.7336 2.6911 0.6965 49376TIP3 H219028 1.330 4.623 11.424 0.7964 -0.6876 0.7456 49377TIP3 OH219029 9.779 3.100 0.013 0.2195 -0.6514 0.0472 49377TIP3 H119030 9.837 3.118 0.086 2.2117 -2.1047 -1.0714 49377TIP3 H219031 9.713 3.041 0.049 -0.4962 0.8105 1.2701 49378TIP3 OH219032 0.386 4.902 1.788 -0.0776 0.2323 0.0923 49378TIP3 H119033 0.446 4.952 1.843 1.7772 -1.0293 -0.6781 49378TIP3 H219034 0.348 4.967 1.729 0.2482 1.1309 0.8600 49379TIP3 OH219035 8.249 10.842 9.522 0.6294 0.0228 0.6081 49379TIP3 H119036 8.267 10.862 9.430 2.1294 0.6897 1.0076 49379TIP3 H219037 8.239 10.747 9.524 -0.9382 0.1227 -0.4521 49380TIP3 OH219038 0.090 10.571 4.690 0.2012 0.1731 0.1217 49380TIP3 H119039 0.105 10.654 4.736 -0.0670 -0.6082 1.6702 49380TIP3 H219040 0.177 10.541 4.666 0.3698 0.4497 0.3818 49381TIP3 OH219041 1.056 6.468 12.535 -0.1461 -0.2295 0.0261 49381TIP3 H119042 1.128 6.522 12.565 0.1353 -0.2800 -0.5484 49381TIP3 H219043 1.026 6.422 12.613 0.0550 0.2389 0.3800 49382TIP3 OH219044 9.476 3.819 10.801 0.5093 0.5349 0.6832 49382TIP3 H119045 9.550 3.879 10.791 -0.1822 1.5585 1.4375 49382TIP3 H219046 9.511 3.746 10.852 1.4650 0.0621 -0.5819 49383TIP3 OH219047 1.330 4.069 0.309 0.1731 -0.0058 0.4443 49383TIP3 H119048 1.345 4.114 0.393 1.1595 0.5157 0.0085 49383TIP3 H219049 1.235 4.060 0.303 0.1237 -1.0397 2.1260 49384TIP3 OH219050 7.644 1.414 10.449 0.3773 -0.0560 -0.0679 49384TIP3 H119051 7.551 1.425 10.430 0.7626 -0.1424 -2.2766 49384TIP3 H219052 7.682 1.501 10.439 0.5652 -0.0309 0.7699 49385TIP3 OH219053 9.735 1.154 14.016 0.0423 -0.6614 -0.0044 49385TIP3 H119054 9.674 1.192 14.079 1.3485 2.3425 -0.3562 49385TIP3 H219055 9.682 1.094 13.964 -1.3951 -2.1472 2.9507 49386TIP3 OH219056 12.009 8.258 0.834 -0.1711 0.7917 0.2023 49386TIP3 H119057 11.939 8.192 0.833 -1.1521 1.7557 -1.7124 49386TIP3 H219058 12.027 8.272 0.927 -1.8332 -0.2078 0.7383 49387TIP3 OH219059 11.226 2.781 9.055 0.0913 0.0399 -0.1964 49387TIP3 H119060 11.216 2.848 9.122 -2.0979 -0.4310 0.0238 49387TIP3 H219061 11.267 2.707 9.101 0.8525 0.5692 -0.0065 49388TIP3 OH219062 6.456 10.181 4.370 -0.3166 -0.0715 0.1870 49388TIP3 H119063 6.407 10.145 4.296 -1.4624 0.2281 0.7737 49388TIP3 H219064 6.534 10.126 4.376 -0.0923 0.0311 -1.3647 49389TIP3 OH219065 5.847 3.468 12.311 -0.3321 -0.2960 0.8758 49389TIP3 H119066 5.890 3.503 12.233 -0.2379 -1.6802 0.2812 49389TIP3 H219067 5.855 3.538 12.376 -0.7489 1.0437 -0.4579 49390TIP3 OH219068 8.841 8.785 11.368 -0.4093 -0.0844 -0.3356 49390TIP3 H119069 8.934 8.773 11.383 0.4122 -0.1447 -4.3248 49390TIP3 H219070 8.802 8.700 11.390 1.0602 -1.1974 -1.8093 49391TIP3 OH219071 11.943 6.282 4.050 0.4596 0.5690 0.0146 49391TIP3 H119072 11.920 6.198 4.090 1.2147 0.3206 -0.0694 49391TIP3 H219073 11.864 6.336 4.061 0.0700 -0.0545 0.3178 49392TIP3 OH219074 1.674 0.310 0.690 -0.4508 0.1623 -0.0912 49392TIP3 H119075 1.664 0.370 0.616 4.1852 -0.1375 -1.2956 49392TIP3 H219076 1.644 0.225 0.656 -2.0759 0.7298 -0.1666 49393TIP3 OH219077 6.273 2.314 2.013 0.5954 0.1347 0.0752 49393TIP3 H119078 6.198 2.364 1.982 1.3606 1.2967 0.0260 49393TIP3 H219079 6.338 2.322 1.942 0.3445 -1.9284 -0.4659 49394TIP3 OH219080 5.249 6.634 4.662 -0.3438 -0.1861 0.3566 49394TIP3 H119081 5.292 6.567 4.715 0.3946 -0.1360 -0.1652 49394TIP3 H219082 5.302 6.639 4.582 0.0577 1.5290 0.6876 49395TIP3 OH219083 4.877 10.098 3.618 0.0056 -0.6018 0.0564 49395TIP3 H119084 4.822 10.176 3.621 1.3333 0.4192 -0.8459 49395TIP3 H219085 4.841 10.045 3.547 -1.5772 -1.3893 1.3823 49396TIP3 OH219086 8.350 0.992 3.555 -0.8216 0.0948 -0.2712 49396TIP3 H119087 8.347 0.988 3.459 0.0952 2.3664 -0.4729 49396TIP3 H219088 8.261 1.019 3.580 -1.8194 -2.9296 -0.2055 49397TIP3 OH219089 1.976 11.517 13.499 -0.6278 0.0816 0.1267 49397TIP3 H119090 1.936 11.568 13.569 -1.7755 -1.8511 0.9581 49397TIP3 H219091 2.006 11.437 13.541 2.9631 0.7649 -0.7298 49398TIP3 OH219092 0.101 6.700 1.712 -0.0275 -0.3938 -0.2075 49398TIP3 H119093 0.101 6.755 1.633 0.2496 -2.3843 -1.6568 49398TIP3 H219094 0.017 6.719 1.754 0.3189 1.5838 -0.2847 49399TIP3 OH219095 5.270 7.226 12.584 0.1180 -0.1724 -0.2200 49399TIP3 H119096 5.177 7.208 12.601 -0.5954 3.1044 0.0466 49399TIP3 H219097 5.299 7.277 12.660 1.3091 1.3180 -1.6049 49400TIP3 OH219098 7.957 9.001 10.965 0.6369 0.3416 0.2232 49400TIP3 H119099 7.973 8.970 10.876 -1.2681 0.9239 -0.3728 49400TIP3 H219100 8.016 9.075 10.976 3.8017 -2.0420 0.9536 49401TIP3 OH219101 3.747 11.973 2.152 0.8123 0.4777 0.7662 49401TIP3 H119102 3.740 11.997 2.060 1.0814 -0.3242 0.5275 49401TIP3 H219103 3.717 11.882 2.155 3.5928 -0.5222 0.9626 49402TIP3 OH219104 7.958 0.319 3.862 -0.0956 0.6021 0.2678 49402TIP3 H119105 8.031 0.263 3.891 -0.2835 0.7614 1.0546 49402TIP3 H219106 7.923 0.357 3.943 -1.5460 -0.0681 -0.0299 49403TIP3 OH219107 0.652 0.118 10.511 0.5461 -0.0259 0.0735 49403TIP3 H119108 0.745 0.139 10.520 0.6088 -0.6687 1.0015 49403TIP3 H219109 0.609 0.165 10.582 0.5609 -2.0753 1.5438 49404TIP3 OH219110 9.208 5.119 0.043 -0.2512 -0.2342 -0.4615 49404TIP3 H119111 9.281 5.129 0.104 -1.3421 1.4712 0.6249 49404TIP3 H219112 9.227 5.180 15.433 -0.3042 -0.2618 -0.4997 49405TIP3 OH219113 6.145 10.309 13.468 -0.4911 0.8726 -0.0344 49405TIP3 H119114 6.112 10.221 13.451 -0.1414 1.2768 -3.4308 49405TIP3 H219115 6.228 10.295 13.513 0.3834 -0.6905 -1.9709 49406TIP3 OH219116 4.857 10.127 11.387 -0.7872 -0.6176 -0.1823 49406TIP3 H119117 4.808 10.099 11.309 0.4563 0.3299 -1.3673 49406TIP3 H219118 4.790 10.158 11.448 -1.7384 -0.2248 -1.3764 49407TIP3 OH219119 10.243 8.550 1.098 0.4253 -0.1345 -0.0252 49407TIP3 H119120 10.247 8.644 1.110 -0.7228 -0.0837 0.0354 49407TIP3 H219121 10.151 8.527 1.111 0.3374 -1.0103 -1.8137 49408TIP3 OH219122 11.037 9.997 14.834 -0.1479 0.1521 -0.7120 49408TIP3 H119123 10.942 10.006 14.836 -0.3018 -1.0627 2.1041 49408TIP3 H219124 11.058 9.942 14.909 2.7812 0.1303 -1.4086 49409TIP3 OH219125 0.319 3.060 13.805 0.9459 -0.2590 -0.0479 49409TIP3 H119126 0.243 3.056 13.746 1.0339 -0.3482 -0.1549 49409TIP3 H219127 0.332 2.969 13.832 0.2374 -0.0900 0.9573 49410TIP3 OH219128 9.278 2.398 1.251 0.0576 0.0210 0.0129 49410TIP3 H119129 9.209 2.435 1.197 0.5747 -0.4757 -1.0323 49410TIP3 H219130 9.308 2.470 1.306 -1.1502 0.2821 0.3558 49411TIP3 OH219131 3.992 8.391 6.206 0.1596 0.1284 0.8211 49411TIP3 H119132 3.957 8.398 6.295 1.0550 0.8266 1.1293 49411TIP3 H219133 4.076 8.347 6.217 -0.2193 -0.7844 0.1807 49412TIP3 OH219134 5.096 4.404 13.636 0.1997 -0.1422 -0.2603 49412TIP3 H119135 5.048 4.446 13.564 1.4403 -1.5231 -1.9767 49412TIP3 H219136 5.051 4.321 13.650 1.9725 -1.5163 -1.9777 49413TIP3 OH219137 1.981 0.070 2.671 0.6612 -0.4092 -0.1312 49413TIP3 H119138 1.999 0.004 2.738 -0.6498 -0.0539 0.6178 49413TIP3 H219139 1.959 0.149 2.721 1.5577 0.4271 -1.0068 49414TIP3 OH219140 6.017 6.435 12.916 -0.9119 0.0475 -0.6079 49414TIP3 H119141 5.984 6.356 12.960 -2.8998 0.6755 -0.8923 49414TIP3 H219142 5.982 6.508 12.968 1.0271 0.7936 -0.2619 49415TIP3 OH219143 5.323 10.788 1.096 -0.3558 0.0528 0.4280 49415TIP3 H119144 5.297 10.701 1.128 0.1671 0.2964 1.5767 49415TIP3 H219145 5.303 10.786 1.002 -1.6458 -0.8180 0.6925 49416TIP3 OH219146 11.908 2.690 4.552 0.2940 -0.2037 0.3860 49416TIP3 H119147 11.951 2.735 4.625 -2.5077 1.4182 1.1646 49416TIP3 H219148 11.947 2.729 4.474 -0.7934 2.4240 1.0437 49417TIP3 OH219149 10.876 0.163 4.456 -0.0777 0.0603 -0.7368 49417TIP3 H119150 10.836 0.208 4.530 -0.6274 -0.1348 -0.9046 49417TIP3 H219151 10.889 0.231 4.390 -1.6272 -0.1385 -1.2879 49418TIP3 OH219152 10.727 7.352 2.849 0.3999 0.1274 0.0640 49418TIP3 H119153 10.786 7.320 2.782 2.5881 2.9947 0.4097 49418TIP3 H219154 10.751 7.444 2.860 -2.3391 0.7251 2.2047 49419TIP3 OH219155 8.298 9.342 1.604 0.1347 0.6132 0.2694 49419TIP3 H119156 8.374 9.392 1.637 0.9308 0.0602 -0.6750 49419TIP3 H219157 8.272 9.389 1.525 -1.0071 1.2354 0.9915 49420TIP3 OH219158 12.007 10.103 3.158 -0.3018 -0.6080 0.6725 49420TIP3 H119159 11.930 10.156 3.180 -1.7242 -0.8307 -3.0486 49420TIP3 H219160 12.070 10.167 3.123 -0.1509 -0.8272 0.5448 49421TIP3 OH219161 0.865 2.813 0.117 -0.6550 0.2538 0.6243 49421TIP3 H119162 0.850 2.908 0.114 -0.3303 0.2761 -0.3996 49421TIP3 H219163 0.777 2.776 0.108 -0.7164 0.4492 0.4019 49422TIP3 OH219164 10.234 1.513 3.395 -0.7887 0.0412 -0.0359 49422TIP3 H119165 10.179 1.530 3.318 -0.1850 -0.5509 -0.6100 49422TIP3 H219166 10.209 1.425 3.423 -0.8946 0.1930 0.3626 49423TIP3 OH219167 4.057 7.862 0.570 0.0941 0.2465 -0.0942 49423TIP3 H119168 3.998 7.789 0.589 -0.2485 0.5967 0.2175 49423TIP3 H219169 3.999 7.929 0.533 -0.1735 1.5138 2.4151 49424TIP3 OH219170 6.117 2.480 3.651 0.0004 -0.4141 -0.4952 49424TIP3 H119171 6.138 2.400 3.699 -0.6118 0.1083 0.6784 49424TIP3 H219172 6.165 2.549 3.697 0.0138 0.0005 -1.1115 49425TIP3 OH219173 8.182 2.497 12.576 -0.2943 0.6920 -0.0636 49425TIP3 H119174 8.122 2.571 12.580 -2.8940 -1.2155 -0.7785 49425TIP3 H219175 8.235 2.513 12.498 -1.9746 1.0286 -1.1868 49426TIP3 OH219176 4.208 9.434 4.377 -0.8357 -0.0536 -0.0570 49426TIP3 H119177 4.159 9.418 4.457 -2.8966 -0.7102 -1.3605 49426TIP3 H219178 4.181 9.522 4.349 0.7478 0.6469 0.5272 49427TIP3 OH219179 7.227 8.700 10.941 0.5476 0.2408 -1.1885 49427TIP3 H119180 7.287 8.752 10.994 -0.3724 1.0861 -0.9598 49427TIP3 H219181 7.145 8.698 10.991 -0.3223 1.0219 -2.5266 49428TIP3 OH219182 0.360 7.932 1.662 0.1572 -0.6133 0.1922 49428TIP3 H119183 0.320 7.845 1.673 -0.0398 -0.6777 -0.9502 49428TIP3 H219184 0.417 7.941 1.739 0.3158 -1.8298 0.2463 49429TIP3 OH219185 6.320 0.791 4.419 0.1936 -0.1743 1.0221 49429TIP3 H119186 6.326 0.866 4.479 -0.5706 -1.3973 2.7347 49429TIP3 H219187 6.228 0.786 4.396 0.4757 0.2380 -0.2216 49430TIP3 OH219188 0.356 7.209 14.823 -0.1606 -0.0463 0.0231 49430TIP3 H119189 0.391 7.297 14.837 -2.2969 0.6125 1.7754 49430TIP3 H219190 0.306 7.216 14.741 -0.0375 0.2793 -0.0260 49431TIP3 OH219191 10.193 0.291 13.883 0.4954 0.0222 -0.3691 49431TIP3 H119192 10.138 0.295 13.961 -0.1169 0.5763 -0.8086 49431TIP3 H219193 10.131 0.283 13.811 1.0991 -2.0039 -0.7221 49432TIP3 OH219194 5.942 0.077 0.093 1.0723 -0.5405 0.2205 49432TIP3 H119195 5.998 0.108 0.022 1.9741 0.7678 1.4482 49432TIP3 H219196 5.853 0.094 0.063 1.3738 -1.0529 -1.0341 49433TIP3 OH219197 2.193 9.500 5.368 0.1262 0.8244 -0.1671 49433TIP3 H119198 2.239 9.451 5.300 0.2219 0.3920 0.1955 49433TIP3 H219199 2.101 9.474 5.358 0.3210 -0.2970 0.7066 49434TIP3 OH219200 9.605 6.749 2.185 0.5378 -0.6233 -0.5141 49434TIP3 H119201 9.583 6.658 2.201 0.6065 -0.4954 0.3251 49434TIP3 H219202 9.589 6.761 2.091 1.3795 -1.7315 -0.8191 49435TIP3 OH219203 11.353 11.164 12.602 -0.1154 -0.0807 -0.1583 49435TIP3 H119204 11.363 11.214 12.522 0.4735 -1.1690 -0.7838 49435TIP3 H219205 11.360 11.229 12.672 -1.3440 0.9845 -0.9878 49436TIP3 OH219206 10.589 1.443 4.001 0.0521 -0.1397 0.2870 49436TIP3 H119207 10.618 1.528 3.970 0.1482 -0.0291 0.6780 49436TIP3 H219208 10.660 1.411 4.057 0.3380 -0.7971 -0.4358 49437TIP3 OH219209 8.444 3.220 1.862 -0.4241 0.5126 0.2100 49437TIP3 H119210 8.417 3.312 1.860 -2.3380 -0.0297 -0.6957 49437TIP3 H219211 8.436 3.195 1.954 0.4467 1.3176 0.5227 49438TIP3 OH219212 9.060 4.334 13.278 0.2356 0.2706 0.2220 49438TIP3 H119213 9.044 4.420 13.318 -1.8594 -0.4905 1.1601 49438TIP3 H219214 8.984 4.282 13.302 1.6608 -2.0148 0.0376 49439TIP3 OH219215 9.758 2.632 0.790 0.2033 -0.3838 -0.1031 49439TIP3 H119216 9.777 2.713 0.837 -0.2898 0.0768 -0.6804 49439TIP3 H219217 9.837 2.579 0.802 0.1287 -0.2504 1.1495 49440TIP3 OH219218 10.566 6.395 1.670 0.1568 0.0009 -0.0318 49440TIP3 H119219 10.482 6.427 1.702 -0.3097 0.2239 -1.4109 49440TIP3 H219220 10.617 6.378 1.749 -1.5520 -1.1802 0.8791 49441TIP3 OH219221 3.674 9.372 1.960 -0.1724 0.3837 -0.2060 49441TIP3 H119222 3.602 9.427 1.989 -0.6937 0.8307 -2.1921 49441TIP3 H219223 3.749 9.431 1.957 0.1580 0.0780 1.1900 49442TIP3 OH219224 6.103 10.393 13.219 0.1240 0.3451 0.7269 49442TIP3 H119225 6.123 10.387 13.313 -0.9187 1.1391 1.0215 49442TIP3 H219226 6.159 10.464 13.187 1.0314 -0.4230 0.5743 49443TIP3 OH219227 8.513 12.014 11.140 -0.2524 1.0868 0.9059 49443TIP3 H119228 8.422 12.036 11.161 -0.5576 0.6638 0.0785 49443TIP3 H219229 8.538 11.949 11.206 -0.8932 0.4642 0.5587 49444TIP3 OH219230 4.956 3.521 15.008 0.1457 -0.3593 0.0931 49444TIP3 H119231 4.863 3.540 14.996 0.1864 -1.1381 -1.8760 49444TIP3 H219232 5.001 3.590 14.959 0.4632 -1.7132 -1.6389 49445TIP3 OH219233 2.337 9.740 10.384 0.3626 -0.2640 0.1361 49445TIP3 H119234 2.400 9.685 10.432 -1.2318 -0.7995 1.7324 49445TIP3 H219235 2.251 9.705 10.409 -0.6000 -0.6442 -3.2564 49446TIP3 OH219236 0.593 3.054 4.413 0.2918 -0.6540 -0.0444 49446TIP3 H119237 0.544 3.112 4.471 -2.0510 0.5038 -2.9063 49446TIP3 H219238 0.604 3.105 4.333 2.0757 -2.6571 -1.1731 49447TIP3 OH219239 5.017 4.868 4.947 0.2134 -0.6009 0.1242 49447TIP3 H119240 5.033 4.898 4.857 -0.2262 -0.1626 0.1850 49447TIP3 H219241 5.098 4.824 4.972 0.6437 -0.0208 -0.2051 49448TIP3 OH219242 5.622 0.913 14.900 0.9173 0.4790 -0.1803 49448TIP3 H119243 5.713 0.898 14.874 1.2672 0.3383 1.0621 49448TIP3 H219244 5.622 0.901 14.995 -0.3589 0.6982 -0.1366 49449TIP3 OH219245 8.555 2.127 1.796 -0.2344 0.3026 0.2117 49449TIP3 H119246 8.512 2.055 1.844 -0.9944 0.5079 -0.1385 49449TIP3 H219247 8.542 2.104 1.703 2.0825 -0.6089 0.0439 49450TIP3 OH219248 3.284 4.175 13.070 0.0004 -0.0953 -0.0137 49450TIP3 H119249 3.330 4.259 13.073 -1.0289 0.6277 -2.2037 49450TIP3 H219250 3.204 4.189 13.121 -0.0632 0.1846 -0.1890 49451TIP3 OH219251 7.755 0.475 10.349 0.2190 0.7705 -0.3076 49451TIP3 H119252 7.746 0.474 10.254 -0.3727 2.5931 -0.3111 49451TIP3 H219253 7.683 0.530 10.379 0.4220 0.2616 1.2117 49452TIP3 OH219254 11.900 4.730 9.685 0.3009 -0.4365 -0.0230 49452TIP3 H119255 11.992 4.708 9.694 0.2523 -0.0308 1.6993 49452TIP3 H219256 11.889 4.810 9.735 -0.8288 -0.0194 -0.8930 49453TIP3 OH219257 8.099 0.827 11.258 -0.0952 -0.0840 0.1905 49453TIP3 H119258 8.171 0.806 11.317 -0.8162 1.6713 1.8202 49453TIP3 H219259 8.031 0.863 11.315 -2.2923 -1.6363 -1.2772 49454TIP3 OH219260 4.032 7.527 12.890 -0.1206 -0.6830 0.4572 49454TIP3 H119261 4.124 7.508 12.876 -0.1292 -1.4066 1.3083 49454TIP3 H219262 3.989 7.499 12.809 0.3839 -0.4125 0.0873 49455TIP3 OH219263 1.380 3.467 10.308 -0.0343 -0.2096 0.3485 49455TIP3 H119264 1.395 3.559 10.331 1.8043 -0.2812 -0.4023 49455TIP3 H219265 1.300 3.469 10.254 0.2441 1.0263 -0.0606 49456TIP3 OH219266 7.260 11.853 2.839 -0.4257 -0.0318 -0.3278 49456TIP3 H119267 7.171 11.840 2.872 0.4151 -1.2872 1.6264 49456TIP3 H219268 7.255 11.828 2.747 -2.2088 0.4941 -0.4094 49457TIP3 OH219269 4.176 10.531 9.677 -0.1076 -0.2143 0.1580 49457TIP3 H119270 4.113 10.523 9.606 -0.3346 -0.9113 0.4292 49457TIP3 H219271 4.191 10.625 9.686 -0.7103 -0.0767 -0.2513 49458TIP3 OH219272 2.588 8.732 14.333 0.6627 -0.2065 -0.3422 49458TIP3 H119273 2.537 8.667 14.285 0.7186 -0.8989 0.5055 49458TIP3 H219274 2.523 8.792 14.370 0.7060 2.1689 -3.6954 49459TIP3 OH219275 11.897 7.768 9.570 -0.4456 -0.4526 0.5207 49459TIP3 H119276 11.897 7.861 9.594 0.7017 -0.7601 1.8740 49459TIP3 H219277 11.990 7.745 9.564 -0.7138 -1.4523 -0.0299 49460TIP3 OH219278 7.850 5.923 12.088 -0.1773 -0.0788 0.6561 49460TIP3 H119279 7.811 5.927 12.175 -1.9841 0.0274 -0.1249 49460TIP3 H219280 7.855 6.014 12.059 -1.2821 -0.2408 -0.0655 49461TIP3 OH219281 10.703 1.318 14.652 0.0585 -0.3644 0.0127 49461TIP3 H119282 10.735 1.242 14.701 1.0683 0.8455 1.2961 49461TIP3 H219283 10.658 1.371 14.718 1.3587 1.2582 -0.3485 49462TIP3 OH219284 1.266 10.418 12.229 -0.3411 -0.0400 -0.0557 49462TIP3 H119285 1.266 10.346 12.167 1.8982 -0.7336 0.6665 49462TIP3 H219286 1.236 10.379 12.311 0.4330 -0.0795 0.2213 49463TIP3 OH219287 2.510 5.264 0.220 0.4194 0.0390 -0.1520 49463TIP3 H119288 2.424 5.302 0.234 1.2531 1.7655 0.6425 49463TIP3 H219289 2.503 5.175 0.254 -0.2886 1.0801 2.6943 49464TIP3 OH219290 7.305 1.902 14.213 -0.1263 -0.3954 0.0175 49464TIP3 H119291 7.286 1.855 14.132 0.2591 -0.2137 -0.1762 49464TIP3 H219292 7.219 1.931 14.244 -0.2563 -0.3323 -0.4026 49465TIP3 OH219293 9.116 7.110 0.375 -0.3530 -0.4204 -0.2932 49465TIP3 H119294 9.169 7.132 0.451 -1.1864 0.8005 -0.0343 49465TIP3 H219295 9.076 7.193 0.349 -2.4396 -1.3404 -0.2145 49466TIP3 OH219296 5.481 9.858 12.008 1.0175 0.1078 -0.1539 49466TIP3 H119297 5.518 9.929 12.061 -1.1078 -0.1390 1.8013 49466TIP3 H219298 5.501 9.779 12.056 -0.6211 -0.1633 0.1359 49467TIP3 OH219299 5.687 2.391 14.398 0.0705 -0.5537 -0.3499 49467TIP3 H119300 5.657 2.316 14.449 -0.8566 -0.2586 -0.4309 49467TIP3 H219301 5.613 2.413 14.342 -0.4393 1.6107 1.0403 49468TIP3 OH219302 9.497 11.617 12.867 0.8288 0.2927 0.3445 49468TIP3 H119303 9.544 11.621 12.950 0.4057 0.5920 0.5764 49468TIP3 H219304 9.566 11.618 12.800 1.2245 -1.1808 0.7002 49469TIP3 OH219305 5.482 6.018 12.396 -0.2361 -0.4466 0.1789 49469TIP3 H119306 5.445 6.012 12.485 1.4223 -0.9860 0.8747 49469TIP3 H219307 5.521 5.933 12.380 1.3006 0.2990 -0.2196 49470TIP3 OH219308 10.640 5.308 10.031 -0.1924 -0.9166 0.5624 49470TIP3 H119309 10.734 5.297 10.047 -0.2268 -0.8783 0.7964 49470TIP3 H219310 10.630 5.402 10.014 -0.1930 -0.9143 0.5759 49471TIP3 OH219311 10.747 8.876 9.181 0.1218 0.1845 0.4046 49471TIP3 H119312 10.666 8.920 9.154 -0.9972 -0.8742 1.9161 49471TIP3 H219313 10.723 8.826 9.259 1.8258 -1.5340 -0.0949 49472TIP3 OH219314 1.093 8.495 3.055 -0.2073 0.3396 0.1058 49472TIP3 H119315 1.099 8.561 2.986 -1.5442 -1.2108 -1.5849 49472TIP3 H219316 1.149 8.423 3.024 -4.3889 -2.4283 -1.9680 49473TIP3 OH219317 8.490 0.429 15.328 0.0166 -0.3208 -0.5937 49473TIP3 H119318 8.495 0.336 15.351 -0.4070 -0.7329 -2.0178 49473TIP3 H219319 8.543 0.436 15.248 0.7054 0.8372 -0.0567 49474TIP3 OH219320 4.151 2.262 2.243 0.4275 0.1303 -0.3395 49474TIP3 H119321 4.224 2.314 2.277 1.6277 -1.1426 -0.8649 49474TIP3 H219322 4.166 2.259 2.149 2.0374 -3.3431 -0.1532 49475TIP3 OH219323 6.859 6.562 14.126 0.0940 -0.2424 0.2557 49475TIP3 H119324 6.771 6.558 14.163 -0.0207 -0.6294 -0.0605 49475TIP3 H219325 6.916 6.574 14.202 -0.4186 2.7743 0.2980 49476TIP3 OH219326 5.378 10.890 12.949 -0.0907 0.1051 0.2512 49476TIP3 H119327 5.319 10.920 13.018 -1.9581 -2.2674 -0.1792 49476TIP3 H219328 5.355 10.943 12.873 -0.3352 0.4901 0.5891 49477TIP3 OH219329 9.145 6.606 0.117 -0.6004 -0.1887 -0.0917 49477TIP3 H119330 9.068 6.604 0.174 -0.0785 -2.2690 0.6347 49477TIP3 H219331 9.112 6.640 0.033 -2.0898 -0.1548 0.4756 49478TIP3 OH219332 0.932 6.797 14.958 -0.1778 0.3733 0.4992 49478TIP3 H119333 0.938 6.892 14.964 -0.4414 0.6250 -1.9647 49478TIP3 H219334 0.878 6.782 14.880 0.6413 -1.7797 0.2850 49479TIP3 OH219335 1.107 10.956 14.530 0.0449 1.0058 0.0969 49479TIP3 H119336 1.012 10.954 14.525 0.0676 2.2352 -1.5488 49479TIP3 H219337 1.127 11.031 14.586 0.0422 0.5996 0.6420 49480TIP3 OH219338 4.255 10.980 0.731 -0.0557 0.0426 0.0918 49480TIP3 H119339 4.174 10.932 0.751 0.5353 -1.8498 -1.7081 49480TIP3 H219340 4.226 11.055 0.679 -0.8675 0.9397 1.7551 49481TIP3 OH219341 0.140 7.053 13.729 0.0885 -0.6792 0.3336 49481TIP3 H119342 0.213 6.991 13.727 0.5530 -0.2123 1.6914 49481TIP3 H219343 0.148 7.096 13.814 -1.0705 0.2305 0.0008 49482TIP3 OH219344 5.668 7.519 5.288 0.0553 0.0848 0.0730 49482TIP3 H119345 5.632 7.498 5.374 -2.7939 -1.1395 -1.2742 49482TIP3 H219346 5.708 7.605 5.299 1.4347 -0.8055 2.9979 49483TIP3 OH219347 9.989 2.084 4.151 -0.1984 -0.7454 -0.1749 49483TIP3 H119348 10.008 1.997 4.114 -2.3536 -1.1890 -0.3565 49483TIP3 H219349 9.925 2.122 4.091 -1.2720 -0.1061 1.3317 49484TIP3 OH219350 0.540 10.633 10.958 0.3002 -0.5363 -0.1644 49484TIP3 H119351 0.540 10.540 10.981 -1.5987 -0.4448 0.3832 49484TIP3 H219352 0.453 10.648 10.921 0.9893 0.7832 -1.3530 49485TIP3 OH219353 5.708 10.477 0.319 -0.2897 0.1981 0.5674 49485TIP3 H119354 5.672 10.493 0.406 0.4816 -0.6219 1.0594 49485TIP3 H219355 5.725 10.564 0.283 -1.5531 0.5635 0.8215 49486TIP3 OH219356 4.015 8.888 1.119 -0.1517 -0.0047 -0.4392 49486TIP3 H119357 4.038 8.954 1.184 -1.4286 0.2392 -0.2144 49486TIP3 H219358 3.923 8.866 1.137 0.4198 -2.3617 -0.0488 49487TIP3 OH219359 8.207 3.772 5.100 0.1249 0.6526 0.5943 49487TIP3 H119360 8.192 3.748 5.191 -1.1694 0.4973 0.3558 49487TIP3 H219361 8.302 3.784 5.094 0.2550 0.4360 1.8959 49488TIP3 OH219362 11.269 8.296 0.310 -0.0977 0.0191 -0.1420 49488TIP3 H119363 11.356 8.330 0.286 0.3881 -0.9308 0.2426 49488TIP3 H219364 11.285 8.206 0.337 -0.8191 0.5691 2.3658 49489TIP3 OH219365 0.148 2.602 13.108 -0.2137 0.2033 -0.0175 49489TIP3 H119366 0.243 2.595 13.099 -0.0845 0.9914 0.5837 49489TIP3 H219367 0.134 2.600 13.203 -0.8621 -0.5711 -0.1224 49490TIP3 OH219368 3.873 11.530 10.691 -0.2966 0.0972 -0.1101 49490TIP3 H119369 3.865 11.622 10.665 -0.8544 -0.2302 -1.1370 49490TIP3 H219370 3.833 11.481 10.620 1.3902 -1.0548 -0.3288 49491TIP3 OH219371 5.100 10.314 13.058 -0.9129 0.2990 0.2282 49491TIP3 H119372 5.075 10.299 12.967 -0.4108 -2.7452 0.4821 49491TIP3 H219373 5.147 10.235 13.083 0.1964 1.6370 2.7444 49492TIP3 OH219374 5.268 9.426 15.203 -0.0161 -0.0936 -0.0407 49492TIP3 H119375 5.341 9.443 15.144 -0.1626 1.7234 0.2389 49492TIP3 H219376 5.279 9.335 15.230 1.4540 -0.2047 -0.9345 49493TIP3 OH219377 6.030 4.249 15.332 -0.0265 -0.1813 -0.4734 49493TIP3 H119378 6.090 4.183 15.369 -0.4517 -0.2694 0.0728 49493TIP3 H219379 6.024 4.316 15.400 -0.0233 0.1563 -0.8056 49494TIP3 OH219380 0.398 4.719 0.970 0.5312 0.5670 0.3505 49494TIP3 H119381 0.418 4.707 1.063 0.2589 -1.3176 0.2128 49494TIP3 H219382 0.304 4.737 0.969 0.5652 0.7589 0.4376 49495TIP3 OH219383 1.811 11.666 4.793 -0.2045 0.1367 -0.3795 49495TIP3 H119384 1.780 11.585 4.754 -0.9883 2.3270 -4.8717 49495TIP3 H219385 1.907 11.661 4.784 -0.2097 -0.4627 -0.1645 49496TIP3 OH219386 3.809 0.400 0.230 0.3590 -0.0560 -0.5875 49496TIP3 H119387 3.800 0.466 0.162 -0.7363 0.2768 -0.1464 49496TIP3 H219388 3.772 0.441 0.309 1.1461 -0.6067 0.0909 49497TIP3 OH219389 2.026 2.640 10.319 0.3229 -0.5266 0.1190 49497TIP3 H119390 1.964 2.651 10.390 -0.7180 0.0089 -0.8381 49497TIP3 H219391 2.018 2.548 10.293 -1.6402 -0.0280 -1.3319 49498TIP3 OH219392 1.782 10.076 4.178 0.1012 0.1417 -0.1297 49498TIP3 H119393 1.702 10.103 4.133 1.1939 0.9161 -1.6905 49498TIP3 H219394 1.771 10.110 4.268 -1.9394 -1.0958 0.1427 49499TIP3 OH219395 9.600 6.241 12.264 0.2446 0.4126 -0.3185 49499TIP3 H119396 9.659 6.255 12.190 1.3239 -0.5663 0.3238 49499TIP3 H219397 9.640 6.289 12.336 -0.0167 0.1687 -0.0092 49500TIP3 OH219398 11.182 2.997 3.384 0.0371 0.0472 -0.4410 49500TIP3 H119399 11.159 2.932 3.318 0.5672 -1.9429 1.2531 49500TIP3 H219400 11.278 2.993 3.389 -0.0217 -0.2926 0.8430 49501TIP3 OH219401 8.731 0.804 3.477 0.5934 -0.3024 0.0878 49501TIP3 H119402 8.780 0.733 3.435 -2.1171 -2.3679 0.0774 49501TIP3 H219403 8.639 0.779 3.465 -0.4431 2.2671 1.8264 49502TIP3 OH219404 11.755 0.822 0.529 -0.2040 0.0079 0.6148 49502TIP3 H119405 11.754 0.728 0.515 -2.3723 -0.0543 0.8167 49502TIP3 H219406 11.680 0.838 0.587 0.3625 1.8057 0.9065 49503TIP3 OH219407 9.467 2.249 3.923 -0.7418 0.5397 -0.2049 49503TIP3 H119408 9.383 2.245 3.968 -0.6198 -0.5957 -0.0513 49503TIP3 H219409 9.479 2.162 3.886 -0.7662 1.3980 -2.3528 49504TIP3 OH219410 4.321 7.271 6.420 0.2184 0.0958 -0.6104 49504TIP3 H119411 4.409 7.307 6.409 1.5732 -2.8001 -0.0530 49504TIP3 H219412 4.278 7.287 6.336 1.9147 -0.0569 -1.5385 49505TIP3 OH219413 10.592 11.358 3.477 0.2691 0.1151 0.4632 49505TIP3 H119414 10.667 11.417 3.472 -0.2488 0.6803 -1.2935 49505TIP3 H219415 10.617 11.282 3.424 -0.0455 -0.1159 0.6345 49506TIP3 OH219416 3.059 7.702 14.540 -0.0006 0.1222 0.0855 49506TIP3 H119417 3.025 7.782 14.581 1.2330 0.9611 -0.4536 49506TIP3 H219418 3.147 7.726 14.511 0.3070 -1.3774 -0.3023 49507TIP3 OH219419 11.943 0.927 1.237 -0.5437 0.0366 -0.6354 49507TIP3 H119420 11.867 0.879 1.205 -0.3420 -0.6860 -0.0578 49507TIP3 H219421 11.928 1.017 1.210 -1.4167 -0.1710 -0.8622 49508TIP3 OH219422 5.470 0.673 10.487 0.3313 0.2749 0.0302 49508TIP3 H119423 5.457 0.760 10.450 -1.9819 0.4147 0.9838 49508TIP3 H219424 5.563 0.671 10.511 0.6412 2.1364 -0.8358 49509TIP3 OH219425 5.423 2.708 3.037 0.4504 0.0738 -0.5032 49509TIP3 H119426 5.444 2.801 3.025 1.3368 0.2244 1.7610 49509TIP3 H219427 5.508 2.664 3.042 0.1952 -0.2763 2.1401 49510TIP3 OH219428 8.681 2.089 14.363 -0.5781 0.1981 0.4840 49510TIP3 H119429 8.712 2.174 14.333 -1.1575 0.2407 -0.0332 49510TIP3 H219430 8.651 2.045 14.283 0.4096 -0.7925 0.6363 49511TIP3 OH219431 9.882 0.006 11.758 -0.1334 0.2089 0.2299 49511TIP3 H119432 9.813 12.077 11.718 0.0904 0.5946 -0.6729 49511TIP3 H219433 9.914 12.076 11.831 -2.3811 0.6282 1.6276 49512TIP3 OH219434 4.455 9.668 13.294 0.5927 -0.3681 -0.8951 49512TIP3 H119435 4.415 9.711 13.219 -0.3098 0.7395 0.1773 49512TIP3 H219436 4.517 9.732 13.329 1.5475 -1.1535 -1.1045 49513TIP3 OH219437 7.197 10.882 0.057 0.5844 -0.0098 0.3407 49513TIP3 H119438 7.284 10.852 0.084 0.5418 0.5816 1.1818 49513TIP3 H219439 7.141 10.804 0.067 0.9563 -0.3065 0.0965 49514TIP3 OH219440 5.391 2.707 0.502 -0.2623 -0.6088 0.1275 49514TIP3 H119441 5.393 2.726 0.409 1.3490 0.2580 0.2895 49514TIP3 H219442 5.372 2.614 0.508 2.5786 -1.3859 -1.2594 49515TIP3 OH219443 9.070 11.820 3.667 -0.2008 -0.1165 0.0229 49515TIP3 H119444 8.979 11.798 3.646 -0.2800 0.7321 -0.6072 49515TIP3 H219445 9.120 11.743 3.641 -0.7479 -0.6818 0.5772 49516TIP3 OH219446 0.909 5.631 0.280 -0.1062 0.6177 -0.0818 49516TIP3 H119447 0.990 5.671 0.247 -0.4400 2.1001 0.8103 49516TIP3 H219448 0.871 5.588 0.203 -0.3007 2.9949 -1.4390 49517TIP3 OH219449 7.508 9.594 10.452 0.6044 -0.6340 -0.3366 49517TIP3 H119450 7.413 9.579 10.455 0.8283 -2.1747 -0.0445 49517TIP3 H219451 7.540 9.557 10.534 1.3657 0.8161 0.0618 49518TIP3 OH219452 2.294 0.509 11.227 0.4576 0.5685 -0.2891 49518TIP3 H119453 2.266 0.590 11.270 -1.3146 0.8937 -1.8835 49518TIP3 H219454 2.322 0.452 11.298 1.6549 2.5299 0.8865 49519TIP3 OH219455 0.495 0.388 2.747 -0.2156 0.0117 0.0978 49519TIP3 H119456 0.448 0.357 2.825 -0.8883 0.2805 -0.1953 49519TIP3 H219457 0.482 0.483 2.748 -0.0430 0.0394 -0.2251 49520TIP3 OH219458 5.261 3.944 10.748 0.2346 -0.8970 0.9607 49520TIP3 H119459 5.214 3.894 10.814 -2.4934 -1.5914 -1.3198 49520TIP3 H219460 5.205 4.020 10.730 1.3387 -0.2604 0.0563 49521TIP3 OH219461 4.042 5.451 13.286 0.0606 -0.6334 0.0410 49521TIP3 H119462 4.080 5.533 13.316 -1.7445 0.4672 -0.4947 49521TIP3 H219463 4.108 5.385 13.306 1.0653 0.7637 1.6323 49522TIP3 OH219464 0.460 10.698 5.026 0.2029 0.0204 0.1595 49522TIP3 H119465 0.504 10.621 5.062 -0.7053 -1.1877 -1.2107 49522TIP3 H219466 0.518 10.771 5.049 2.5989 -1.3969 -0.9263 49523TIP3 OH219467 10.542 5.610 12.250 -0.4557 0.2724 0.0938 49523TIP3 H119468 10.617 5.653 12.208 -0.9309 1.2622 0.2333 49523TIP3 H219469 10.579 5.530 12.287 0.6064 0.8813 0.4033 49524TIP3 OH219470 12.009 10.565 14.323 -0.2693 0.2156 -0.0074 49524TIP3 H119471 11.972 10.653 14.334 1.6335 1.3279 -1.6403 49524TIP3 H219472 11.989 10.543 14.232 0.9276 -0.1962 -0.1785 49525TIP3 OH219473 9.577 9.275 11.928 0.2149 -0.0531 -0.1279 49525TIP3 H119474 9.563 9.266 12.022 0.3358 -1.0203 -0.1916 49525TIP3 H219475 9.563 9.187 11.893 1.9009 -0.1013 -0.7852 49526TIP3 OH219476 4.325 4.201 10.699 -0.1313 0.2306 0.3309 49526TIP3 H119477 4.254 4.209 10.763 -0.3521 -0.9946 0.2668 49526TIP3 H219478 4.290 4.239 10.619 -0.8718 -0.6819 0.1993 49527TIP3 OH219479 4.460 7.314 10.661 -0.0481 0.4708 -0.5780 49527TIP3 H119480 4.445 7.294 10.754 2.7880 -1.0632 -0.3497 49527TIP3 H219481 4.431 7.236 10.614 -0.6933 0.9124 -0.9308 49528TIP3 OH219482 3.679 1.162 4.243 -0.2121 -0.0337 -0.3649 49528TIP3 H119483 3.722 1.241 4.211 -1.5776 0.9774 0.2036 49528TIP3 H219484 3.588 1.170 4.215 -0.4981 -1.1537 0.1655 49529TIP3 OH219485 6.303 6.445 11.908 0.1720 -0.3776 0.1815 49529TIP3 H119486 6.232 6.488 11.860 1.1075 0.3027 -0.6425 49529TIP3 H219487 6.359 6.517 11.936 0.6605 -0.9249 0.6291 49530TIP3 OH219488 11.833 2.570 14.971 -0.0677 -0.2964 -0.6603 49530TIP3 H119489 11.763 2.627 15.002 0.4956 -0.0830 0.2424 49530TIP3 H219490 11.835 2.584 14.877 -1.8692 -1.0064 -0.8558 49531TIP3 OH219491 0.255 10.010 15.181 0.1233 0.1393 0.2457 49531TIP3 H119492 0.181 9.952 15.164 -0.4892 1.0871 -0.3706 49531TIP3 H219493 0.219 10.082 15.232 0.6082 0.6513 -0.1280 49532TIP3 OH219494 5.079 5.083 4.711 0.0738 -0.3432 -0.6287 49532TIP3 H119495 5.094 5.117 4.623 1.7223 2.1304 0.5059 49532TIP3 H219496 5.163 5.047 4.738 0.3391 1.3135 0.8620 49533TIP3 OH219497 10.806 10.554 5.493 1.2424 0.1872 0.2265 49533TIP3 H119498 10.804 10.538 5.587 -0.6162 1.2025 0.3956 49533TIP3 H219499 10.734 10.502 5.458 0.8686 1.0850 -0.3835 49534TIP3 OH219500 9.064 10.025 11.667 0.4318 0.0965 -0.1147 49534TIP3 H119501 9.136 9.972 11.702 -0.6341 -0.5602 1.1627 49534TIP3 H219502 8.992 10.010 11.728 -0.7493 0.8574 -1.2885 49535TIP3 OH219503 2.121 1.358 2.775 0.5729 0.5932 0.2229 49535TIP3 H119504 2.111 1.306 2.695 -2.5459 -0.1994 0.9865 49535TIP3 H219505 2.188 1.312 2.825 -0.2049 -1.2170 -0.2890 49536TIP3 OH219506 6.255 11.232 14.875 -0.1989 -0.1019 -0.3661 49536TIP3 H119507 6.339 11.197 14.845 0.0002 0.3060 -0.3065 49536TIP3 H219508 6.256 11.323 14.845 -0.7555 -0.1799 -0.6319 49537TIP3 OH219509 10.286 10.329 13.501 -0.1344 -0.3281 0.5731 49537TIP3 H119510 10.352 10.260 13.510 0.7946 0.1926 -1.6550 49537TIP3 H219511 10.218 10.305 13.565 2.4747 -0.4498 3.5289 49538TIP3 OH219512 3.819 6.846 4.464 -0.1273 -0.3828 0.2840 49538TIP3 H119513 3.868 6.926 4.480 1.5800 -1.3427 0.0508 49538TIP3 H219514 3.764 6.866 4.388 0.7454 0.3654 -0.1626 49539TIP3 OH219515 11.807 0.574 14.707 -0.1488 0.4378 0.0579 49539TIP3 H119516 11.868 0.635 14.749 -0.4167 1.8037 -1.4367 49539TIP3 H219517 11.859 0.528 14.642 0.1344 -1.2751 1.4195 49540TIP3 OH219518 5.146 10.065 10.267 -0.2407 -0.0166 -0.6109 49540TIP3 H119519 5.068 10.096 10.221 -0.4945 -0.9203 -0.8083 49540TIP3 H219520 5.184 10.000 10.207 0.3966 0.0730 -0.3068 49541TIP3 OH219521 10.639 0.529 13.176 -0.3031 -0.6884 0.4188 49541TIP3 H119522 10.670 0.607 13.130 -0.9294 0.5204 1.9509 49541TIP3 H219523 10.563 0.500 13.124 -1.8766 1.4813 1.3344 49542TIP3 OH219524 11.960 4.576 4.902 0.3016 0.4146 0.6822 49542TIP3 H119525 12.036 4.584 4.959 0.1651 1.2155 0.7590 49542TIP3 H219526 11.984 4.506 4.841 0.1651 -0.9668 2.1372 49543TIP3 OH219527 5.398 2.904 15.015 0.1787 0.1890 0.2668 49543TIP3 H119528 5.474 2.925 15.071 -0.5906 0.1703 1.3546 49543TIP3 H219529 5.361 2.825 15.053 -0.0457 -0.1423 -0.6199 49544TIP3 OH219530 10.792 0.908 9.946 0.3699 -0.1693 0.0803 49544TIP3 H119531 10.771 0.956 10.027 1.3746 1.4522 -0.5711 49544TIP3 H219532 10.849 0.967 9.897 0.7699 -1.6145 -1.2905 49545TIP3 OH219533 6.504 4.506 15.157 0.4935 -0.3073 -0.1692 49545TIP3 H119534 6.415 4.539 15.148 0.0455 -1.1503 0.9000 49545TIP3 H219535 6.535 4.494 15.068 -0.9990 -1.4005 -0.5765 49546TIP3 OH219536 6.562 6.886 11.333 -0.1368 -0.5599 0.5330 49546TIP3 H119537 6.471 6.905 11.354 -0.1320 1.5092 -0.9739 49546TIP3 H219538 6.611 6.915 11.410 -0.6558 -0.2991 0.7691 49547TIP3 OH219539 10.005 10.684 13.745 -0.0065 0.0478 0.5622 49547TIP3 H119540 9.916 10.686 13.780 0.3612 -0.4626 1.5483 49547TIP3 H219541 9.997 10.724 13.658 -1.1037 0.4635 0.8356 49548TIP3 OH219542 3.164 11.181 1.463 -1.0233 0.2745 -0.2162 49548TIP3 H119543 3.157 11.096 1.421 -2.6373 0.4033 -0.2639 49548TIP3 H219544 3.160 11.244 1.390 -0.1258 0.4206 -0.1570 49549TIP3 OH219545 6.442 0.875 11.258 0.7680 -0.4844 0.1635 49549TIP3 H119546 6.402 0.944 11.204 -1.0126 -2.9576 -1.9045 49549TIP3 H219547 6.408 0.891 11.346 -1.4867 -0.0070 -0.7175 49550TIP3 OH219548 4.249 7.254 14.546 -0.1445 0.1703 0.1676 49550TIP3 H119549 4.210 7.339 14.569 0.5186 0.2361 1.0773 49550TIP3 H219550 4.189 7.189 14.583 -0.4612 0.2339 -0.2178 49551TIP3 OH219551 5.529 9.156 12.066 -0.5503 0.2686 0.4267 49551TIP3 H119552 5.549 9.194 11.981 -1.8563 -0.5464 -0.2669 49551TIP3 H219553 5.472 9.221 12.108 0.7017 1.0190 1.0124 49552TIP3 OH219554 7.178 2.838 1.530 0.1518 0.6218 -0.0102 49552TIP3 H119555 7.226 2.861 1.451 1.3847 0.1828 0.5763 49552TIP3 H219556 7.244 2.800 1.588 -1.2724 -2.1172 0.0001 49553TIP3 OH219557 3.156 1.964 1.210 -0.8933 0.4485 -0.1082 49553TIP3 H119558 3.170 1.933 1.299 -1.6758 -0.5610 -0.3224 49553TIP3 H219559 3.185 2.056 1.212 -0.5320 0.3245 1.0710 49554TIP3 OH219560 6.705 3.105 9.619 -0.3331 -0.1021 0.0894 49554TIP3 H119561 6.668 3.017 9.610 -2.6073 0.8958 -1.0630 49554TIP3 H219562 6.630 3.161 9.637 1.3081 1.3390 3.3792 49555TIP3 OH219563 8.664 10.869 9.991 0.0969 -0.2904 -0.0913 49555TIP3 H119564 8.583 10.854 10.040 -0.4407 0.2919 -0.7979 49555TIP3 H219565 8.666 10.798 9.927 1.1059 -1.4147 1.1191 49556TIP3 OH219566 4.395 0.015 3.719 0.5424 -0.0589 -0.4213 49556TIP3 H119567 4.479 12.095 3.735 1.2892 1.3875 -0.2047 49556TIP3 H219568 4.379 0.066 3.798 -1.5054 -1.7191 0.3112 49557TIP3 OH219569 7.543 1.782 15.331 0.2160 0.2674 -0.2092 49557TIP3 H119570 7.504 1.699 15.306 -0.1583 0.5629 -0.6312 49557TIP3 H219571 7.488 1.848 15.289 -1.4228 0.8963 2.6249 49558TIP3 OH219572 2.213 10.563 0.574 -0.8541 -0.3250 -0.3572 49558TIP3 H119573 2.239 10.613 0.651 -0.6977 -0.4550 -0.3251 49558TIP3 H219574 2.118 10.574 0.569 -0.8378 -0.1348 -0.2750 49559TIP3 OH219575 6.417 5.781 14.166 0.2769 0.6168 0.1115 49559TIP3 H119576 6.461 5.735 14.237 0.6550 1.1871 0.2551 49559TIP3 H219577 6.469 5.861 14.153 1.6597 -0.5392 -2.3568 49560TIP3 OH219578 7.677 2.605 0.825 0.4961 0.3213 -0.0230 49560TIP3 H119579 7.619 2.657 0.881 -1.9982 -1.3570 -0.8779 49560TIP3 H219580 7.644 2.515 0.834 0.2091 -0.1046 -3.8176 49561TIP3 OH219581 10.985 4.935 2.005 -0.6339 0.2047 0.1510 49561TIP3 H119582 11.032 4.905 2.082 -1.3726 -0.7482 0.2516 49561TIP3 H219583 10.939 5.014 2.035 0.3994 0.8030 0.2088 49562TIP3 OH219584 4.224 6.605 14.686 0.0006 -0.2245 -0.5702 49562TIP3 H119585 4.224 6.524 14.635 0.3027 -0.7102 0.1838 49562TIP3 H219586 4.148 6.654 14.653 1.8381 0.8716 -3.5891 49563TIP3 OH219587 1.454 5.726 4.076 -0.4560 0.0480 -0.1285 49563TIP3 H119588 1.399 5.736 3.999 -2.3065 2.2273 1.3369 49563TIP3 H219589 1.417 5.650 4.122 0.9880 -1.5931 -1.5358 49564TIP3 OH219590 0.798 1.923 14.897 -0.1607 -0.6371 0.2616 49564TIP3 H119591 0.787 2.017 14.883 -0.6543 -0.5338 1.2439 49564TIP3 H219592 0.817 1.915 14.990 -0.9427 -1.5682 0.3559 49565TIP3 OH219593 10.683 5.418 11.626 0.4827 0.2021 0.3255 49565TIP3 H119594 10.757 5.478 11.641 1.9563 -1.6217 0.6356 49565TIP3 H219595 10.684 5.359 11.701 -1.1875 0.0079 0.2197 49566TIP3 OH219596 8.057 5.033 14.971 0.4340 0.1027 -0.1165 49566TIP3 H119597 8.057 4.977 14.894 2.0384 -1.6145 1.0612 49566TIP3 H219598 8.094 5.116 14.940 -2.3018 0.7988 -1.9577 49567TIP3 OH219599 11.307 5.850 14.711 -0.7629 -0.5625 0.1696 49567TIP3 H119600 11.213 5.838 14.697 -0.8011 0.1370 -0.2442 49567TIP3 H219601 11.336 5.770 14.755 -1.4649 -0.9751 -0.1082 49568TIP3 OH219602 10.099 10.568 4.312 -0.4510 -0.4875 0.0138 49568TIP3 H119603 10.018 10.530 4.278 -1.8562 2.0778 0.2429 49568TIP3 H219604 10.118 10.516 4.391 -2.9888 -0.0151 1.0444 49569TIP3 OH219605 3.363 9.577 14.165 -0.8436 0.6335 -0.3643 49569TIP3 H119606 3.268 9.582 14.176 -0.9476 1.9585 -1.5673 49569TIP3 H219607 3.384 9.648 14.105 0.8765 0.1296 -0.4188 49570TIP3 OH219608 5.861 5.828 0.611 -0.4437 -0.0275 0.4296 49570TIP3 H119609 5.905 5.911 0.630 0.5890 -0.3987 -0.2236 49570TIP3 H219610 5.771 5.851 0.589 0.3242 1.1316 -1.7005 49571TIP3 OH219611 2.467 8.898 4.321 0.3177 0.2283 -0.0574 49571TIP3 H119612 2.420 8.980 4.336 0.6927 0.0753 2.4372 49571TIP3 H219613 2.404 8.843 4.274 -0.7794 1.1551 0.2648 49572TIP3 OH219614 3.520 9.066 12.624 -0.6765 0.2452 0.3968 49572TIP3 H119615 3.615 9.050 12.629 -0.6468 0.4783 0.5758 49572TIP3 H219616 3.482 8.980 12.610 -0.4820 0.0700 0.9170 49573TIP3 OH219617 3.925 0.408 9.565 0.1366 -0.1667 0.2018 49573TIP3 H119618 3.954 0.318 9.552 0.0797 0.1202 -2.3896 49573TIP3 H219619 3.853 0.419 9.503 -0.5630 1.3654 1.2311 49574TIP3 OH219620 9.727 0.479 1.203 -0.6840 0.1647 0.1050 49574TIP3 H119621 9.794 0.483 1.271 -0.6453 -1.5871 0.2043 49574TIP3 H219622 9.723 0.569 1.168 0.4313 0.7105 1.3000 49575TIP3 OH219623 11.619 9.788 1.168 0.7713 0.3037 0.4017 49575TIP3 H119624 11.622 9.871 1.214 1.7847 -0.1166 1.1224 49575TIP3 H219625 11.558 9.734 1.218 0.8462 0.3013 0.4911 49576TIP3 OH219626 1.418 11.308 15.436 -0.4773 -0.0018 -0.5271 49576TIP3 H119627 1.455 11.247 15.373 -0.3708 -0.9955 0.4704 49576TIP3 H219628 1.407 11.390 15.387 0.4858 -0.4725 -1.5627 49577TIP3 OH219629 12.107 1.470 9.839 0.8383 0.4722 0.3057 49577TIP3 H119630 12.072 1.388 9.873 0.4294 0.4118 -0.2554 49577TIP3 H219631 0.077 1.465 9.856 1.0616 -0.8092 -1.1425 49578TIP3 OH219632 10.226 7.019 3.462 -0.4302 0.3674 0.0444 49578TIP3 H119633 10.223 7.084 3.533 2.1109 0.4149 0.2015 49578TIP3 H219634 10.233 7.072 3.382 0.2114 0.3023 0.0552 49579TIP3 OH219635 5.276 11.485 3.008 -0.3896 -0.0210 0.3319 49579TIP3 H119636 5.370 11.492 2.990 0.2650 -1.7761 2.6358 49579TIP3 H219637 5.246 11.414 2.951 -0.2402 0.2219 -0.0572 49580TIP3 OH219638 3.288 5.427 12.276 0.0338 0.7691 0.0161 49580TIP3 H119639 3.292 5.486 12.351 0.0204 0.1059 0.5493 49580TIP3 H219640 3.202 5.384 12.283 1.0439 -1.2001 1.1146 49581TIP3 OH219641 0.171 11.718 13.794 0.5012 0.3406 -0.3684 49581TIP3 H119642 0.094 11.775 13.797 -0.6487 -1.1777 1.5993 49581TIP3 H219643 0.244 11.778 13.808 -0.5743 1.4895 0.6912 49582TIP3 OH219644 6.187 3.613 14.299 -0.0772 0.5406 -0.0098 49582TIP3 H119645 6.219 3.702 14.312 0.1347 0.2945 1.3768 49582TIP3 H219646 6.152 3.612 14.210 1.3249 1.5671 -0.6102 49583TIP3 OH219647 5.152 10.592 15.087 0.0326 0.5317 0.0588 49583TIP3 H119648 5.190 10.582 15.174 2.0184 0.5892 -0.7355 49583TIP3 H219649 5.076 10.535 15.087 2.1551 -2.5611 0.6592 49584TIP3 OH219650 2.378 8.137 15.085 0.5063 -0.2626 0.1762 49584TIP3 H119651 2.301 8.193 15.078 0.4176 -0.4622 -0.5218 49584TIP3 H219652 2.347 8.059 15.131 -0.0292 -0.8906 -1.2033 49585TIP3 OH219653 9.547 8.660 12.065 0.4668 -0.3772 0.1973 49585TIP3 H119654 9.556 8.589 12.129 0.2307 0.1400 0.8127 49585TIP3 H219655 9.463 8.701 12.086 1.7679 1.7624 1.5799 49586TIP3 OH219656 0.064 10.725 10.266 0.7406 0.3880 0.0172 49586TIP3 H119657 0.110 10.656 10.218 0.3607 -0.9671 1.4931 49586TIP3 H219658 12.104 10.735 10.220 -0.9193 -3.0016 1.8610 49587TIP3 OH219659 9.680 8.055 0.519 -0.2017 -0.0908 0.0368 49587TIP3 H119660 9.746 8.120 0.495 -1.2581 1.5086 1.2317 49587TIP3 H219661 9.730 7.978 0.545 1.1532 0.7257 -0.0507 49588TIP3 OH219662 10.848 9.606 3.785 -0.5202 0.3938 0.4208 49588TIP3 H119663 10.844 9.590 3.879 0.3760 1.0329 0.5799 49588TIP3 H219664 10.830 9.699 3.776 -0.6960 0.3158 -0.0482 49589TIP3 OH219665 4.468 3.761 11.945 0.1319 0.2228 0.3236 49589TIP3 H119666 4.529 3.811 11.999 -1.1275 0.1161 1.9477 49589TIP3 H219667 4.504 3.673 11.942 1.1879 0.6673 -0.6380 49590TIP3 OH219668 9.170 4.858 13.658 -0.2399 -0.1430 0.0970 49590TIP3 H119669 9.156 4.865 13.564 2.8812 1.9162 -0.3786 49590TIP3 H219670 9.204 4.769 13.671 2.1694 0.4950 -1.2843 49591TIP3 OH219671 9.771 1.817 1.605 0.7591 0.1344 -0.1636 49591TIP3 H119672 9.847 1.873 1.594 0.9105 0.1523 0.8275 49591TIP3 H219673 9.700 1.863 1.561 -0.1019 3.2344 3.8701 49592TIP3 OH219674 10.462 6.224 2.516 -0.1048 0.2901 -0.3792 49592TIP3 H119675 10.476 6.258 2.604 -2.0339 -2.2371 1.0308 49592TIP3 H219676 10.506 6.138 2.516 -2.6617 -1.1196 -0.7468 49593TIP3 OH219677 7.852 8.905 5.418 -0.0340 -0.4731 -0.2707 49593TIP3 H119678 7.850 8.920 5.512 -0.0682 -2.2300 0.0422 49593TIP3 H219679 7.902 8.979 5.383 0.1887 0.0737 1.1381 49594TIP3 OH219680 0.286 0.993 11.300 0.0340 0.1069 0.8251 49594TIP3 H119681 0.285 0.997 11.204 -0.4009 0.9714 0.8532 49594TIP3 H219682 0.229 0.919 11.321 -0.0697 0.0654 0.4168 49595TIP3 OH219683 4.357 2.852 1.862 0.8894 0.0213 -0.3540 49595TIP3 H119684 4.275 2.811 1.837 -0.9897 1.0186 3.5196 49595TIP3 H219685 4.351 2.942 1.828 0.5178 0.0061 -0.3222 49596TIP3 OH219686 9.909 1.550 0.759 0.6213 0.1044 -0.2487 49596TIP3 H119687 10.001 1.530 0.738 0.5566 -0.7782 0.2633 49596TIP3 H219688 9.892 1.633 0.714 1.8854 0.6518 0.2290 49597TIP3 OH219689 4.867 9.790 10.054 -0.1190 -0.6077 0.3089 49597TIP3 H119690 4.952 9.759 10.024 0.7019 0.1302 1.7879 49597TIP3 H219691 4.850 9.869 10.001 0.1892 -0.6615 0.1293 49598TIP3 OH219692 0.109 3.596 15.364 0.2076 -0.3427 0.3349 49598TIP3 H119693 0.137 3.630 15.279 0.8340 -1.6983 -0.0264 49598TIP3 H219694 0.189 3.564 15.405 -0.3469 -1.3718 0.6515 49599TIP3 OH219695 8.526 11.433 4.359 -0.1524 0.5339 0.2432 49599TIP3 H119696 8.569 11.490 4.423 -0.2699 1.0381 -0.1239 49599TIP3 H219697 8.594 11.370 4.334 0.8275 2.1458 -1.3527 49600TIP3 OH219698 2.976 2.520 2.250 0.1532 0.0205 0.5659 49600TIP3 H119699 2.973 2.569 2.168 -0.2562 -2.6649 -1.1348 49600TIP3 H219700 2.888 2.530 2.287 -0.4338 -0.6990 -0.5806 49601TIP3 OH219701 2.338 4.519 13.378 0.6477 0.2702 -0.0058 49601TIP3 H119702 2.266 4.572 13.344 -0.7817 1.0572 3.7714 49601TIP3 H219703 2.321 4.431 13.345 -1.3615 0.6850 -0.1871 49602TIP3 OH219704 3.639 6.937 2.569 -0.6182 -0.8190 -0.9215 49602TIP3 H119705 3.638 6.858 2.515 -3.0231 -1.1814 -0.4606 49602TIP3 H219706 3.678 7.004 2.512 -3.6711 -0.9897 -3.5032 49603TIP3 OH219707 8.264 2.301 15.386 -0.3382 -0.6492 0.2178 49603TIP3 H119708 8.315 2.263 15.314 -0.7604 -2.4961 0.8541 49603TIP3 H219709 8.220 2.227 15.426 0.5110 0.1950 2.9204 49604TIP3 OH219710 4.278 9.011 2.066 -0.3569 -0.1110 -0.6345 49604TIP3 H119711 4.296 8.918 2.079 1.4968 0.1522 -0.9029 49604TIP3 H219712 4.224 9.015 1.988 1.7929 -0.8913 -2.2787 49605TIP3 OH219713 4.591 11.295 2.542 -0.3773 0.2868 0.0992 49605TIP3 H119714 4.536 11.296 2.620 0.7328 -3.5316 1.1573 49605TIP3 H219715 4.574 11.210 2.501 2.0920 0.4267 -1.4754 49606TIP3 OH219716 11.709 1.140 14.073 -0.0522 0.2216 -0.2293 49606TIP3 H119717 11.798 1.134 14.038 0.8401 1.2366 1.7098 49606TIP3 H219718 11.684 1.231 14.058 0.5643 0.8424 2.0595 49607TIP3 OH219719 5.096 3.824 14.537 -0.1939 -0.4170 0.6819 49607TIP3 H119720 5.018 3.829 14.591 -0.3121 1.0499 0.4323 49607TIP3 H219721 5.115 3.731 14.529 -1.8887 -0.7929 0.7746 49608TIP3 OH219722 11.841 5.959 12.637 0.1685 0.6946 0.3834 49608TIP3 H119723 11.880 5.872 12.649 -4.9018 -2.1127 -0.3417 49608TIP3 H219724 11.870 5.986 12.550 2.7235 0.3342 1.0600 49609TIP3 OH219725 11.984 2.162 6.388 0.2192 0.3193 -0.4358 49609TIP3 H119726 11.973 2.257 6.397 0.3070 0.3345 -0.5000 49609TIP3 H219727 11.962 2.144 6.297 -1.8115 0.0152 0.0464 49610TIP3 OH219728 9.015 9.376 14.427 -0.1019 -0.5415 0.2706 49610TIP3 H119729 8.967 9.390 14.509 0.4411 1.3744 0.3151 49610TIP3 H219730 9.037 9.464 14.397 0.5714 -1.2481 -1.4415 49611TIP3 OH219731 1.965 8.164 9.322 -0.5141 -0.1148 0.1704 49611TIP3 H119732 2.023 8.239 9.341 1.5969 -2.0109 1.8469 49611TIP3 H219733 1.884 8.185 9.368 -0.0478 1.2495 0.4380 49612TIP3 OH219734 11.785 5.411 13.205 -0.2655 0.9327 -0.3563 49612TIP3 H119735 11.745 5.336 13.251 -2.2060 2.0165 -0.1589 49612TIP3 H219736 11.851 5.444 13.266 0.9832 -0.8824 -0.6598 49613TIP3 OH219737 6.567 4.370 4.234 0.3541 -0.1536 0.1014 49613TIP3 H119738 6.613 4.331 4.159 1.2962 1.2951 -0.1143 49613TIP3 H219739 6.535 4.295 4.283 1.6272 -1.2001 -0.5829 49614TIP3 OH219740 11.477 7.889 5.050 0.3397 0.3982 0.0820 49614TIP3 H119741 11.473 7.829 4.975 0.1209 -0.3644 0.6948 49614TIP3 H219742 11.568 7.921 5.049 1.1113 -1.5826 0.9771 49615TIP3 OH219743 0.807 4.767 11.418 -0.2161 0.5244 0.1137 49615TIP3 H119744 0.747 4.841 11.425 -1.5776 -0.5575 0.4427 49615TIP3 H219745 0.892 4.802 11.444 -0.5011 2.3157 -1.2331 49616TIP3 OH219746 7.718 7.947 14.067 0.0031 0.4537 0.2075 49616TIP3 H119747 7.721 8.038 14.096 -3.7552 1.4312 -1.8010 49616TIP3 H219748 7.799 7.936 14.016 2.4285 1.2970 3.5139 49617TIP3 OH219749 3.107 7.440 12.005 -0.1616 -0.4676 -0.3550 49617TIP3 H119750 3.129 7.532 12.018 0.1618 -0.4158 -1.2298 49617TIP3 H219751 3.011 7.438 12.009 -0.1245 -0.3268 1.0766 49618TIP3 OH219752 11.281 7.468 0.797 -0.0682 -0.1363 -0.5209 49618TIP3 H119753 11.316 7.454 0.709 0.0733 0.1048 -0.5062 49618TIP3 H219754 11.266 7.563 0.802 0.6248 -0.0389 -0.0348 49619TIP3 OH219755 9.015 3.073 1.416 -0.1194 -0.2093 0.3321 49619TIP3 H119756 9.029 3.167 1.422 1.8923 -0.4680 0.7005 49619TIP3 H219757 8.927 3.063 1.381 -0.2925 1.7973 0.0922 49620TIP3 OH219758 6.086 1.305 9.775 -0.3603 0.1867 0.6485 49620TIP3 H119759 6.010 1.279 9.828 1.4198 -1.1654 2.7078 49620TIP3 H219760 6.057 1.292 9.685 -2.4907 -0.5552 1.3655 49621TIP3 OH219761 3.172 7.543 10.035 0.2348 -0.2711 0.1565 49621TIP3 H119762 3.220 7.576 9.959 0.3438 -1.5814 -0.3683 49621TIP3 H219763 3.232 7.483 10.078 -1.0640 -2.4059 -0.8498 49622TIP3 OH219764 11.540 9.344 9.516 0.4997 0.2143 0.6217 49622TIP3 H119765 11.613 9.383 9.564 1.7261 -0.8305 -0.3267 49622TIP3 H219766 11.472 9.332 9.582 0.7600 2.1650 1.3164 49623TIP3 OH219767 0.484 10.912 3.477 0.0156 0.2164 -0.0175 49623TIP3 H119768 0.439 10.827 3.473 0.4428 -0.0017 -0.3040 49623TIP3 H219769 0.424 10.973 3.435 -0.7788 0.2755 1.1558 49624TIP3 OH219770 4.717 3.514 1.662 0.1447 -0.5903 -0.2330 49624TIP3 H119771 4.668 3.434 1.642 0.5694 -0.8116 -0.3797 49624TIP3 H219772 4.684 3.540 1.748 0.9474 -1.6543 0.4226 49625TIP3 OH219773 7.204 3.692 11.213 -0.1117 0.2719 -0.3555 49625TIP3 H119774 7.251 3.767 11.249 0.0767 0.5747 -1.2170 49625TIP3 H219775 7.133 3.730 11.161 -0.1668 -0.1511 -0.5975 49626TIP3 OH219776 2.381 3.681 11.053 0.1368 -0.3949 0.0994 49626TIP3 H119777 2.352 3.608 10.998 0.8936 0.3325 -1.3245 49626TIP3 H219778 2.474 3.665 11.066 0.0353 -0.3686 0.8965 49627TIP3 OH219779 5.236 11.742 4.031 0.0475 -0.4161 -0.1767 49627TIP3 H119780 5.288 11.679 4.081 0.2314 -1.0532 -1.1539 49627TIP3 H219781 5.186 11.789 4.098 0.8491 -0.7208 0.6723 49628TIP3 OH219782 11.265 4.764 0.581 -0.1130 -0.2733 -0.2391 49628TIP3 H119783 11.218 4.828 0.636 0.5398 -0.1006 0.1378 49628TIP3 H219784 11.225 4.772 0.495 -0.3563 0.3184 -0.0787 49629TIP3 OH219785 12.077 5.322 6.076 -0.0801 -0.3338 0.2443 49629TIP3 H119786 12.071 5.396 6.016 0.9628 1.2566 2.0112 49629TIP3 H219787 12.047 5.357 6.160 -0.7103 -2.2668 0.8773 49630TIP3 OH219788 11.270 6.365 2.101 0.1376 -0.1962 -0.3845 49630TIP3 H119789 11.273 6.286 2.047 -0.7143 -0.9268 0.6084 49630TIP3 H219790 11.362 6.389 2.114 0.4562 -1.6311 0.1725 49631TIP3 OH219791 8.854 4.022 14.697 -0.2032 0.1024 -0.5573 49631TIP3 H119792 8.940 3.982 14.699 0.8204 2.0760 2.7106 49631TIP3 H219793 8.798 3.964 14.748 0.7102 1.4403 2.1685 49632TIP3 OH219794 8.093 8.505 0.640 0.0804 -0.5381 0.0756 49632TIP3 H119795 8.045 8.423 0.630 -0.2389 -0.3941 0.4270 49632TIP3 H219796 8.046 8.568 0.586 0.9385 -0.8288 -1.0555 49633TIP3 OH219797 5.232 0.693 13.134 0.7680 0.3504 0.6305 49633TIP3 H119798 5.228 0.757 13.205 -0.8033 0.1345 0.7764 49633TIP3 H219799 5.191 0.615 13.170 -1.0342 0.5580 -0.7991 49634TIP3 OH219800 5.827 4.093 12.931 0.5106 -0.5182 0.1665 49634TIP3 H119801 5.873 4.035 12.992 -1.8237 -2.4950 0.2081 49634TIP3 H219802 5.760 4.037 12.891 -1.7607 2.1151 0.0024 49635TIP3 OH219803 0.737 2.308 3.971 0.3468 -0.5879 -0.0036 49635TIP3 H119804 0.762 2.342 3.885 -0.1092 -0.4802 -0.0964 49635TIP3 H219805 0.782 2.364 4.034 0.6005 -0.6024 -0.1723 49636TIP3 OH219806 6.200 8.556 10.839 -0.5237 -0.0414 0.3947 49636TIP3 H119807 6.253 8.495 10.788 0.6917 0.3108 1.1638 49636TIP3 H219808 6.209 8.640 10.793 0.5583 0.2725 1.1355 49637TIP3 OH219809 0.857 6.168 13.737 0.6649 -0.0464 0.0738 49637TIP3 H119810 0.911 6.104 13.690 1.1023 0.0892 0.3877 49637TIP3 H219811 0.883 6.253 13.702 1.6534 0.1360 1.1873 49638TIP3 OH219812 11.019 9.373 15.069 -0.1083 0.0763 0.4688 49638TIP3 H119813 10.930 9.339 15.057 -0.0270 -0.0690 0.2614 49638TIP3 H219814 11.069 9.298 15.102 0.0960 -0.0406 -0.0935 49639TIP3 OH219815 4.254 0.642 10.306 -0.0187 -0.2994 -0.2555 49639TIP3 H119816 4.323 0.621 10.369 -0.1348 0.4982 0.1577 49639TIP3 H219817 4.300 0.688 10.236 -0.1405 0.3208 0.0681 49640TIP3 OH219818 1.099 12.114 1.818 -0.0177 0.0148 -0.7241 49640TIP3 H119819 1.033 12.074 1.874 0.7611 -1.8935 -1.0995 49640TIP3 H219820 1.107 0.080 1.851 -0.6979 -0.5855 1.2036 49641TIP3 OH219821 9.387 0.364 9.827 -0.0753 -0.3954 -0.1432 49641TIP3 H119822 9.332 0.413 9.765 1.6493 0.8143 -0.7993 49641TIP3 H219823 9.454 0.323 9.772 2.1528 1.5770 0.9416 49642TIP3 OH219824 5.047 11.943 10.838 0.4008 -0.6928 -0.2894 49642TIP3 H119825 5.062 11.996 10.917 -0.9239 -0.9042 0.1357 49642TIP3 H219826 5.111 11.872 10.844 -0.1300 -1.1053 0.9815 49643TIP3 OH219827 10.675 4.698 0.550 -0.7199 0.2440 0.0293 49643TIP3 H119828 10.718 4.717 0.467 -1.7916 -0.1089 -0.6359 49643TIP3 H219829 10.582 4.697 0.528 -1.1945 2.3997 1.6901 49644TIP3 OH219830 7.723 1.849 13.196 0.2476 0.1631 -0.3084 49644TIP3 H119831 7.665 1.864 13.271 -1.1086 0.1148 -1.3140 49644TIP3 H219832 7.728 1.754 13.189 -1.0603 0.1454 -1.3179 49645TIP3 OH219833 10.795 6.764 11.164 -0.0719 -0.3703 0.6768 49645TIP3 H119834 10.794 6.716 11.247 0.0390 -0.5444 0.5807 49645TIP3 H219835 10.882 6.746 11.128 0.8803 1.7914 1.7245 49646TIP3 OH219836 11.087 6.455 12.214 0.3545 -0.5158 0.1558 49646TIP3 H119837 10.992 6.463 12.204 0.5343 3.3248 0.3012 49646TIP3 H219838 11.123 6.478 12.128 1.1551 1.6466 1.0024 49647TIP3 OH219839 2.676 2.806 10.729 -0.4465 -0.3404 -0.5748 49647TIP3 H119840 2.634 2.825 10.813 -1.5076 -1.4940 -0.8092 49647TIP3 H219841 2.682 2.890 10.685 2.1221 0.6822 1.5010 49648TIP3 OH219842 9.585 6.153 2.424 0.1726 -0.3759 -0.3455 49648TIP3 H119843 9.614 6.084 2.364 1.4244 0.4354 -0.7080 49648TIP3 H219844 9.666 6.191 2.458 -0.3985 2.1424 -1.5744 49649TIP3 OH219845 4.023 0.073 6.256 -0.5276 0.2200 -0.5370 49649TIP3 H119846 4.116 0.066 6.275 -0.8139 0.1600 0.9799 49649TIP3 H219847 4.012 0.161 6.220 -0.1345 0.9674 1.0832 49650TIP3 OH219848 12.054 7.682 2.169 0.2032 0.4713 -0.2810 49650TIP3 H119849 12.098 7.601 2.195 0.8689 1.0192 0.3674 49650TIP3 H219850 12.040 7.673 2.075 -2.0738 -1.4872 0.1567 49651TIP3 OH219851 7.864 4.244 14.800 -0.1106 0.0854 -0.0200 49651TIP3 H119852 7.822 4.201 14.726 2.6234 -1.4706 -0.7947 49651TIP3 H219853 7.907 4.321 14.763 0.2311 -0.0093 0.1740 49652TIP3 OH219854 10.117 7.450 1.348 -0.3993 -0.3768 0.1109 49652TIP3 H119855 10.155 7.376 1.301 -1.4982 -0.7737 -0.1813 49652TIP3 H219856 10.080 7.506 1.280 0.2925 0.3889 0.3417 49653TIP3 OH219857 8.348 4.089 0.533 -0.5684 0.5055 -0.9796 49653TIP3 H119858 8.326 4.070 0.441 -0.8692 0.3142 -0.8685 49653TIP3 H219859 8.278 4.048 0.583 -0.1550 0.2136 -0.6399 49654TIP3 OH219860 7.617 8.649 2.683 0.3217 -0.7185 -0.1983 49654TIP3 H119861 7.679 8.652 2.756 -0.5190 -2.5239 0.6579 49654TIP3 H219862 7.651 8.713 2.620 0.8086 1.2932 1.9420 49655TIP3 OH219863 7.030 9.290 15.073 0.3421 0.5935 -0.5488 49655TIP3 H119864 7.075 9.335 15.001 0.8230 0.0416 -0.5946 49655TIP3 H219865 6.963 9.238 15.030 -1.0274 2.1655 -0.4177 49656TIP3 OH219866 4.134 2.527 13.812 0.2293 0.3194 -0.1057 49656TIP3 H119867 4.162 2.448 13.858 -0.0382 0.2387 -0.0760 49656TIP3 H219868 4.041 2.512 13.794 0.3411 0.3274 -0.7189 49657TIP3 OH219869 2.866 2.330 12.416 -0.2382 0.0385 0.1130 49657TIP3 H119870 2.863 2.298 12.326 -1.9194 1.4034 -0.3843 49657TIP3 H219871 2.830 2.418 12.411 2.1270 1.2033 1.7510 49658TIP3 OH219872 5.890 11.463 15.141 -0.3045 0.1618 0.3423 49658TIP3 H119873 5.964 11.487 15.084 1.0720 -2.2641 0.9865 49658TIP3 H219874 5.812 11.486 15.089 0.8904 -0.7129 -1.9932 49659TIP3 OH219875 9.767 1.840 4.030 -0.4193 0.7037 0.0474 49659TIP3 H119876 9.745 1.849 4.123 0.3947 0.5134 0.2749 49659TIP3 H219877 9.742 1.923 3.991 3.2938 2.6450 1.3246 49660TIP3 OH219878 9.262 7.827 2.564 0.6961 -0.1373 0.0932 49660TIP3 H119879 9.336 7.840 2.505 -0.6909 1.1253 -1.4820 49660TIP3 H219880 9.200 7.775 2.513 -0.2185 0.3231 0.7094 49661TIP3 OH219881 11.459 7.472 0.566 0.8069 -0.1687 0.3739 49661TIP3 H119882 11.535 7.508 0.612 0.3311 2.2952 -0.5933 49661TIP3 H219883 11.496 7.425 0.491 1.4421 -0.1381 0.6643 49662TIP3 OH219884 5.046 6.071 4.272 0.5350 0.2545 -0.2095 49662TIP3 H119885 4.994 5.994 4.250 -0.0793 0.3139 0.9043 49662TIP3 H219886 5.000 6.143 4.229 -0.0459 0.2375 0.3513 49663TIP3 OH219887 7.986 10.322 2.991 -0.1900 -0.6104 0.5425 49663TIP3 H119888 7.894 10.314 3.018 -0.1108 0.2186 1.1039 49663TIP3 H219889 7.982 10.358 2.902 -0.4213 -1.5717 0.1544 49664TIP3 OH219890 0.161 1.023 1.010 0.5024 0.3086 0.3655 49664TIP3 H119891 0.080 1.023 0.958 0.0557 -1.3201 0.9905 49664TIP3 H219892 0.211 0.948 0.977 1.3688 0.7954 0.5559 49665TIP3 OH219893 2.346 11.384 4.527 -0.0945 0.3144 -0.4838 49665TIP3 H119894 2.420 11.387 4.466 -1.1666 -0.7376 -1.9206 49665TIP3 H219895 2.377 11.429 4.605 1.6524 0.9357 -1.4804 49666TIP3 OH219896 10.118 12.037 14.453 0.0227 -0.1235 -0.0473 49666TIP3 H119897 10.050 12.050 14.387 1.5114 -1.9490 -2.0894 49666TIP3 H219898 10.181 12.107 14.436 0.0495 -0.1599 -0.0995 49667TIP3 OH219899 1.298 8.632 1.611 0.3662 -0.1054 -0.2215 49667TIP3 H119900 1.285 8.578 1.689 1.9854 -1.3246 -0.7512 49667TIP3 H219901 1.258 8.716 1.633 -1.3942 -1.1967 0.9828 49668TIP3 OH219902 2.977 7.071 1.803 0.0747 -0.8475 -0.0300 49668TIP3 H119903 2.914 7.004 1.830 -1.8166 -0.1125 -2.3511 49668TIP3 H219904 2.928 7.153 1.806 1.2019 -0.1103 -1.0086 49669TIP3 OH219905 8.933 8.524 4.123 0.4078 -0.6937 0.1147 49669TIP3 H119906 8.892 8.609 4.134 -0.9140 -1.2101 -0.7169 49669TIP3 H219907 9.020 8.544 4.088 0.1007 0.3098 -0.1060 49670TIP3 OH219908 3.702 1.967 4.971 -0.2728 -0.4691 0.5518 49670TIP3 H119909 3.712 1.889 4.917 -1.7821 -0.6122 0.4379 49670TIP3 H219910 3.782 2.017 4.957 -0.7815 -0.2836 -2.1677 49671TIP3 OH219911 0.247 3.089 12.604 -0.2301 0.2166 -0.5173 49671TIP3 H119912 0.336 3.124 12.612 -0.5748 1.3682 -1.4145 49671TIP3 H219913 0.260 2.995 12.593 0.9584 0.4784 -1.6715 49672TIP3 OH219914 9.243 6.673 11.894 -0.2739 -0.3222 0.1203 49672TIP3 H119915 9.241 6.592 11.946 -0.8769 -0.4519 -0.0994 49672TIP3 H219916 9.205 6.649 11.810 0.5987 -0.0788 -0.3438 49673TIP3 OH219917 8.915 3.735 12.828 -1.2318 -0.4685 0.7115 49673TIP3 H119918 8.944 3.804 12.888 0.5019 0.3350 -0.9564 49673TIP3 H219919 8.931 3.654 12.875 1.7237 0.0547 0.7637 49674TIP3 OH219920 9.365 8.752 1.787 -0.2544 0.2328 0.3176 49674TIP3 H119921 9.333 8.790 1.869 -2.0216 -3.1437 1.4232 49674TIP3 H219922 9.435 8.692 1.814 0.0212 0.0284 -0.8115 49675TIP3 OH219923 0.643 3.794 0.460 0.8856 -0.5677 0.2901 49675TIP3 H119924 0.730 3.809 0.497 1.1345 -0.1191 -0.4482 49675TIP3 H219925 0.658 3.734 0.386 0.4841 -0.9613 0.5210 49676TIP3 OH219926 2.746 7.135 0.465 -0.3248 -1.0764 -0.4160 49676TIP3 H119927 2.681 7.064 0.459 0.2229 -1.5535 -0.8519 49676TIP3 H219928 2.710 7.195 0.530 -3.0280 0.5507 -3.1077 49677TIP3 OH219929 3.461 10.794 10.232 0.5159 0.6301 0.3165 49677TIP3 H119930 3.427 10.778 10.144 3.0446 0.1419 -0.6453 49677TIP3 H219931 3.497 10.883 10.228 1.4329 0.2780 0.5682 49678TIP3 OH219932 11.383 3.695 1.494 -0.1762 0.7440 0.7270 49678TIP3 H119933 11.320 3.760 1.462 -2.4307 -1.7498 -0.3049 49678TIP3 H219934 11.416 3.653 1.415 1.1655 0.5470 1.3707 49679TIP3 OH219935 0.461 9.808 5.014 0.0260 0.2478 0.0708 49679TIP3 H119936 0.478 9.894 4.976 2.0296 -0.0981 0.0642 49679TIP3 H219937 0.472 9.820 5.108 0.9000 -0.0917 0.0246 49680TIP3 OH219938 5.706 9.270 9.456 -0.0626 0.0482 -0.2184 49680TIP3 H119939 5.659 9.192 9.487 0.2097 0.0669 0.2605 49680TIP3 H219940 5.799 9.244 9.457 -0.1292 -0.4235 -2.4216 49681TIP3 OH219941 0.770 10.676 2.733 -0.4598 0.5443 -0.1673 49681TIP3 H119942 0.762 10.677 2.637 1.5962 0.2522 -0.3781 49681TIP3 H219943 0.825 10.751 2.753 1.9370 -1.2691 0.4386 49682TIP3 OH219944 5.952 4.831 0.240 -0.1075 -0.3888 -0.3217 49682TIP3 H119945 5.874 4.885 0.244 0.9932 1.3003 -0.5571 49682TIP3 H219946 5.988 4.835 0.329 0.6800 0.3860 -0.6623 49683TIP3 OH219947 9.715 2.034 2.795 -0.0487 0.0842 0.4612 49683TIP3 H119948 9.776 1.986 2.851 1.2508 1.5082 0.3401 49683TIP3 H219949 9.751 2.025 2.707 -0.4200 0.3272 0.2822 49684TIP3 OH219950 8.185 8.265 13.309 0.0034 -0.0403 0.7166 49684TIP3 H119951 8.095 8.248 13.338 0.2769 -0.3198 1.4233 49684TIP3 H219952 8.213 8.183 13.268 0.6407 -0.6941 2.3649 49685TIP3 OH219953 11.323 10.216 9.670 0.3596 -0.0478 -0.1378 49685TIP3 H119954 11.287 10.298 9.637 -1.2644 -1.5994 -2.4280 49685TIP3 H219955 11.392 10.192 9.607 0.0982 -0.9647 -0.0894 49686TIP3 OH219956 1.478 11.878 13.478 -0.1078 0.2743 0.1892 49686TIP3 H119957 1.401 11.874 13.534 -0.0263 -0.2690 0.2666 49686TIP3 H219958 1.458 11.819 13.405 0.1396 0.3171 0.0846 49687TIP3 OH219959 9.230 11.245 2.796 -0.0698 0.0345 0.2317 49687TIP3 H119960 9.256 11.302 2.724 0.8912 0.7113 1.0739 49687TIP3 H219961 9.273 11.283 2.873 0.8043 -1.9524 0.7887 49688TIP3 OH219962 7.528 7.108 10.011 0.3946 -0.4146 -0.0803 49688TIP3 H119963 7.569 7.021 10.000 0.2887 -0.4763 0.0122 49688TIP3 H219964 7.452 7.105 9.953 0.9794 -0.0017 -0.8911 49689TIP3 OH219965 12.001 6.225 2.080 -0.1768 0.0696 -0.3792 49689TIP3 H119966 11.907 6.224 2.062 -0.4456 2.1330 0.6369 49689TIP3 H219967 12.012 6.163 2.152 -0.7482 -0.1977 -0.5136 49690TIP3 OH219968 5.041 4.201 12.915 -0.4213 -0.4406 0.2749 49690TIP3 H119969 4.960 4.252 12.916 1.0388 2.0286 1.8506 49690TIP3 H219970 5.068 4.200 12.823 -0.6074 1.5149 0.1665 49691TIP3 OH219971 8.055 3.325 14.913 -0.4864 0.0365 -0.2556 49691TIP3 H119972 7.973 3.283 14.889 0.2219 -0.8483 -1.1798 49691TIP3 H219973 8.080 3.283 14.995 0.3161 -1.5677 -1.2638 49692TIP3 OH219974 9.508 2.198 0.970 -0.0412 0.5340 0.2531 49692TIP3 H119975 9.599 2.227 0.967 -0.1153 0.6994 -1.8138 49692TIP3 H219976 9.458 2.274 0.940 -0.5560 -0.4748 -1.5837 49693TIP3 OH219977 2.035 7.684 10.138 0.1670 -0.1068 0.4840 49693TIP3 H119978 2.094 7.619 10.100 -0.2937 -0.6810 0.7423 49693TIP3 H219979 1.981 7.714 10.065 0.4451 0.0653 0.3458 49694TIP3 OH219980 9.563 0.925 10.106 -0.4468 0.0982 0.0991 49694TIP3 H119981 9.541 0.866 10.034 0.5177 0.0938 -0.2020 49694TIP3 H219982 9.537 1.012 10.074 -0.1916 0.0721 -0.1857 49695TIP3 OH219983 5.005 11.819 3.764 0.5575 0.2102 -0.1895 49695TIP3 H119984 4.925 11.791 3.808 0.0960 -0.8529 -1.6286 49695TIP3 H219985 5.075 11.802 3.827 -0.1113 -1.0541 0.2390 49696TIP3 OH219986 11.792 4.381 2.443 -0.7434 0.5170 0.2386 49696TIP3 H119987 11.774 4.432 2.522 0.5838 0.7883 0.3853 49696TIP3 H219988 11.797 4.446 2.373 0.4663 0.5431 0.3421 49697TIP3 OH219989 1.468 9.176 10.267 0.2263 0.5877 -0.5486 49697TIP3 H119990 1.537 9.123 10.307 -1.2853 -0.9935 0.1022 49697TIP3 H219991 1.464 9.145 10.176 -0.0935 0.1606 -0.3925 49698TIP3 OH219992 0.687 1.799 11.907 -0.1740 -0.0055 0.2355 49698TIP3 H119993 0.617 1.751 11.863 0.0875 0.5339 -0.7939 49698TIP3 H219994 0.740 1.835 11.836 -0.4923 2.0181 0.9750 49699TIP3 OH219995 4.633 8.104 14.590 -0.6119 0.0275 -0.0083 49699TIP3 H119996 4.665 8.164 14.523 -0.8810 -0.6010 -0.7137 49699TIP3 H219997 4.689 8.122 14.666 0.9917 -0.5427 -0.9860 49700TIP3 OH219998 4.684 6.004 4.453 0.2857 -0.0287 0.1902 49700TIP3 H119999 4.607 5.955 4.421 0.7461 0.2579 -1.4529 49700TIP3 H220000 4.701 6.068 4.384 0.5125 1.5788 1.7013 49701TIP3 OH220001 9.970 0.244 14.371 0.6363 0.4440 -0.5415 49701TIP3 H120002 10.048 0.239 14.427 -1.3505 -1.5472 2.3974 49701TIP3 H220003 9.954 0.153 14.345 -0.9264 0.7075 -0.6218 49702TIP3 OH220004 0.203 6.522 1.080 -0.8216 -0.8925 0.8263 49702TIP3 H120005 0.258 6.452 1.046 -2.2424 -1.9361 0.5676 49702TIP3 H220006 0.148 6.547 1.006 -1.7386 -0.9523 1.4665 49703TIP3 OH220007 9.728 6.918 13.108 0.1416 -0.4790 0.4184 49703TIP3 H120008 9.687 6.974 13.042 -4.9673 -1.3446 2.3359 49703TIP3 H220009 9.733 6.974 13.186 -0.7437 -1.3510 1.1317 49704TIP3 OH220010 2.509 8.652 2.665 -0.0294 0.3466 0.0601 49704TIP3 H120011 2.554 8.590 2.608 -0.0663 -0.5287 0.9511 49704TIP3 H220012 2.540 8.630 2.753 -0.0045 1.6393 0.3852 49705TIP3 OH220013 0.182 8.024 0.515 0.1551 -0.0495 0.6993 49705TIP3 H120014 0.154 8.058 0.599 0.4118 -0.0609 0.7923 49705TIP3 H220015 0.202 8.102 0.463 1.2954 -0.0468 1.1037 49706TIP3 OH220016 7.372 9.925 13.441 0.6013 0.9880 -0.0661 49706TIP3 H120017 7.397 9.921 13.533 1.7377 1.1947 -0.3581 49706TIP3 H220018 7.301 9.990 13.438 0.1354 0.5324 0.7386 49707TIP3 OH220019 4.604 5.401 15.187 0.0623 0.4220 -0.2575 49707TIP3 H120020 4.625 5.309 15.197 -0.0520 0.3224 -0.9031 49707TIP3 H220021 4.625 5.421 15.096 1.0798 1.2985 0.1469 49708TIP3 OH220022 11.957 5.595 4.436 -0.0323 -0.3468 0.0688 49708TIP3 H120023 11.894 5.654 4.478 -1.8516 -2.9615 1.2457 49708TIP3 H220024 11.921 5.580 4.348 0.8733 0.8390 -0.5423 49709TIP3 OH220025 6.813 5.543 10.171 0.0941 -0.2606 0.4677 49709TIP3 H120026 6.885 5.579 10.118 0.2336 -2.5058 -0.9679 49709TIP3 H220027 6.734 5.575 10.128 0.2089 -2.0229 -1.1358 49710TIP3 OH220028 2.368 2.291 1.360 -0.4682 -0.2965 -0.1153 49710TIP3 H120029 2.339 2.224 1.423 -0.5483 -1.5714 -1.4616 49710TIP3 H220030 2.290 2.313 1.310 -0.6012 1.3489 0.7458 49711TIP3 OH220031 10.800 8.348 6.136 0.2094 -0.1052 0.0444 49711TIP3 H120032 10.870 8.344 6.071 -0.7157 -0.4883 -0.9493 49711TIP3 H220033 10.785 8.257 6.160 0.1384 -0.0086 0.3784 49712TIP3 OH220034 9.548 11.646 4.842 0.4693 -0.0591 -0.2701 49712TIP3 H120035 9.507 11.627 4.758 -1.1988 0.6972 0.3070 49712TIP3 H220036 9.517 11.577 4.900 -1.5353 1.4546 0.6033 49713TIP3 OH220037 2.089 4.182 11.931 -0.0580 0.2942 -0.5653 49713TIP3 H120038 2.162 4.211 11.876 0.4743 -0.0355 -0.0370 49713TIP3 H220039 2.031 4.258 11.935 0.2924 0.5853 -0.9169 49714TIP3 OH220040 0.116 11.333 1.199 -0.0406 -0.0278 -0.0044 49714TIP3 H120041 0.159 11.404 1.245 -0.3910 -0.4328 0.9809 49714TIP3 H220042 0.040 11.373 1.158 -0.4512 0.1069 0.8689 49715TIP3 OH220043 12.099 5.001 4.179 -0.0349 0.4013 0.6635 49715TIP3 H120044 0.048 4.942 4.199 1.1619 2.0403 1.4304 49715TIP3 H220045 12.023 4.944 4.174 1.2354 -1.3516 0.1442 49716TIP3 OH220046 4.399 12.098 1.593 -0.0326 0.4439 -0.1423 49716TIP3 H120047 4.337 12.025 1.599 -0.3288 0.5350 -1.6979 49716TIP3 H220048 4.344 0.053 1.602 0.1874 0.5111 0.7664 49717TIP3 OH220049 4.078 3.033 1.194 0.1273 -0.0072 -0.1904 49717TIP3 H120050 4.166 3.019 1.159 0.3515 2.0706 -0.5496 49717TIP3 H220051 4.024 3.050 1.117 -1.1638 -3.4252 -0.2273 49718TIP3 OH220052 8.442 0.531 0.404 -0.5814 0.1087 0.7419 49718TIP3 H120053 8.521 0.561 0.360 -0.3255 0.0868 1.1789 49718TIP3 H220054 8.382 0.507 0.333 0.2345 -1.0050 0.4081 49719TIP3 OH220055 9.130 7.899 11.204 -0.4296 -0.1098 -0.0572 49719TIP3 H120056 9.198 7.958 11.237 0.3529 -0.9691 -0.1059 49719TIP3 H220057 9.164 7.811 11.220 -1.9356 -0.5849 0.7534 49720TIP3 OH220058 1.665 1.926 4.524 0.1721 -0.0560 0.0283 49720TIP3 H120059 1.667 1.838 4.488 -1.7845 0.0256 -0.4121 49720TIP3 H220060 1.654 1.914 4.618 -0.9716 -0.3145 -0.1238 49721TIP3 OH220061 9.300 0.941 9.858 -0.3232 0.6842 0.3459 49721TIP3 H120062 9.312 0.880 9.785 0.2527 0.5704 0.5259 49721TIP3 H220063 9.286 0.885 9.934 1.8020 0.6967 0.7998 49722TIP3 OH220064 0.128 11.333 15.374 0.4821 -0.0527 0.2292 49722TIP3 H120065 0.213 11.342 15.331 -0.1153 0.7108 -0.8457 49722TIP3 H220066 0.144 11.363 0.003 1.3673 -0.0330 0.0754 49723TIP3 OH220067 9.423 3.052 11.477 0.3322 0.2767 -1.2639 49723TIP3 H120068 9.502 3.053 11.531 -1.3120 -0.9251 1.3861 49723TIP3 H220069 9.412 2.959 11.454 0.0016 0.5238 -2.1288 49724TIP3 OH220070 7.959 11.001 13.549 -0.1762 0.3539 0.3262 49724TIP3 H120071 7.865 11.020 13.549 -0.8730 -1.7458 -4.1668 49724TIP3 H220072 7.999 11.077 13.507 -0.2110 0.2515 0.1053 49725TIP3 OH220073 1.198 8.082 2.435 -0.1066 -0.1351 0.0552 49725TIP3 H120074 1.213 8.041 2.350 -1.0029 -0.1028 -0.1254 49725TIP3 H220075 1.105 8.102 2.436 0.2929 1.9786 0.0843 49726TIP3 OH220076 0.442 9.902 2.210 -0.7702 0.6915 0.2354 49726TIP3 H120077 0.428 9.816 2.171 -1.4307 0.9326 -0.0748 49726TIP3 H220078 0.474 9.883 2.298 -0.3248 0.1359 -0.0448 49727TIP3 OH220079 7.926 7.747 12.389 0.1860 0.3736 -0.3020 49727TIP3 H120080 7.967 7.812 12.332 -0.5515 1.2024 0.0833 49727TIP3 H220081 7.839 7.734 12.352 0.3687 -0.5034 -0.4460 49728TIP3 OH220082 10.485 8.571 2.725 0.2143 -0.2002 -0.2841 49728TIP3 H120083 10.434 8.531 2.795 0.8998 -1.0649 -0.2596 49728TIP3 H220084 10.436 8.650 2.701 -1.0527 -0.9251 -0.1741 49729TIP3 OH220085 11.942 7.597 0.779 -0.2488 -0.4737 -0.2368 49729TIP3 H120086 11.965 7.553 0.697 1.4235 0.1641 -0.1491 49729TIP3 H220087 11.925 7.688 0.753 0.7853 -0.1503 0.1627 49730TIP3 OH220088 11.998 9.608 6.506 -0.5000 0.1567 0.5244 49730TIP3 H120089 11.945 9.680 6.472 1.0544 -0.2198 -3.2364 49730TIP3 H220090 11.933 9.545 6.539 -2.1570 1.4345 -0.1237 49731TIP3 OH220091 4.754 11.710 13.399 0.2011 0.3042 -0.0491 49731TIP3 H120092 4.799 11.790 13.424 2.5786 -0.4601 -1.5313 49731TIP3 H220093 4.756 11.709 13.304 -0.7898 -0.9913 -0.0961 49732TIP3 OH220094 4.885 4.586 13.543 0.2544 0.4063 -0.0516 49732TIP3 H120095 4.816 4.631 13.592 1.1233 -1.7562 3.5714 49732TIP3 H220096 4.839 4.542 13.472 -1.5454 1.7267 0.2295 49733TIP3 OH220097 0.395 0.850 1.653 -0.2105 -0.1936 -0.1356 49733TIP3 H120098 0.444 0.927 1.680 -0.8122 0.3260 -0.5183 49733TIP3 H220099 0.433 0.824 1.570 -1.9868 1.5442 -1.5898 49734TIP3 OH220100 10.488 9.886 4.177 -0.5492 -0.0939 0.7773 49734TIP3 H120101 10.528 9.857 4.260 0.6546 0.0950 0.2799 49734TIP3 H220102 10.560 9.889 4.115 -1.5102 -0.6835 -0.4220 49735TIP3 OH220103 3.485 10.629 14.997 -0.2275 0.2615 0.2955 49735TIP3 H120104 3.448 10.667 15.077 -1.1167 -0.8966 0.4669 49735TIP3 H220105 3.455 10.538 14.998 1.7290 -0.4290 -0.1656 49736TIP3 OH220106 5.741 5.785 0.975 -0.8948 -0.0182 0.3138 49736TIP3 H120107 5.802 5.749 0.910 -1.5658 -0.0692 -0.3091 49736TIP3 H220108 5.794 5.843 1.029 -0.6762 1.5234 -1.4741 49737TIP3 OH220109 11.675 3.568 0.789 0.1624 0.1541 -0.4535 49737TIP3 H120110 11.695 3.479 0.817 -0.5294 -0.4613 -1.8421 49737TIP3 H220111 11.668 3.618 0.870 0.8332 -0.9884 0.3296 49738TIP3 OH220112 11.787 9.403 3.084 -0.1519 -0.0422 0.1272 49738TIP3 H120113 11.841 9.392 3.162 1.5607 -0.9976 -1.1492 49738TIP3 H220114 11.826 9.477 3.038 2.6310 -2.9708 -2.6974 49739TIP3 OH220115 2.252 6.255 1.296 -0.2901 -0.4219 0.2395 49739TIP3 H120116 2.172 6.265 1.347 -0.0366 -0.1288 0.5791 49739TIP3 H220117 2.238 6.175 1.245 -1.0604 -0.0273 -0.1789 49740TIP3 OH220118 2.750 3.984 5.560 -0.1464 -0.0130 -0.0954 49740TIP3 H120119 2.779 3.947 5.477 1.8135 2.9645 -0.9037 49740TIP3 H220120 2.823 3.969 5.620 0.2941 1.5509 -0.1830 49741TIP3 OH220121 5.685 11.845 0.316 -0.1086 0.0694 -0.3020 49741TIP3 H120122 5.673 11.919 0.258 -0.8603 1.1981 1.2358 49741TIP3 H220123 5.716 11.883 0.398 0.9760 -1.4792 0.0624 49742TIP3 OH220124 11.437 2.334 12.965 0.1164 -0.3802 -0.3086 49742TIP3 H120125 11.493 2.350 13.040 0.7608 0.2555 -0.9091 49742TIP3 H220126 11.481 2.377 12.892 -0.9650 -0.1796 -0.8708 49743TIP3 OH220127 1.211 4.937 0.602 -0.2428 0.1007 -0.0606 49743TIP3 H120128 1.264 5.008 0.639 -0.0290 -1.1362 2.1580 49743TIP3 H220129 1.274 4.867 0.584 -0.7778 -0.4388 0.1358 49744TIP3 OH220130 10.316 1.317 2.002 -0.2591 -0.0353 -0.7629 49744TIP3 H120131 10.274 1.251 1.946 0.0061 -1.0271 0.1848 49744TIP3 H220132 10.386 1.353 1.947 0.3923 -1.4307 -0.8941 49745TIP3 OH220133 4.470 0.077 2.880 -0.0955 0.3018 -0.2117 49745TIP3 H120134 4.379 0.084 2.851 -0.1229 -1.9442 -0.8846 49745TIP3 H220135 4.465 0.083 2.975 -0.9399 0.3682 -0.2472 49746TIP3 OH220136 4.287 0.604 12.611 0.4640 -0.4156 -0.0344 49746TIP3 H120137 4.273 0.517 12.648 -1.0315 -0.8586 -1.5041 49746TIP3 H220138 4.300 0.661 12.687 1.0521 -1.8389 0.9654 49747TIP3 OH220139 10.886 9.650 10.018 -0.9037 0.2108 -1.0084 49747TIP3 H120140 10.966 9.686 9.978 0.2477 -1.6269 -0.4874 49747TIP3 H220141 10.855 9.720 10.076 1.9496 0.0519 0.9343 49748TIP3 OH220142 7.277 3.739 12.128 -0.4204 0.4533 0.0156 49748TIP3 H120143 7.260 3.676 12.198 -0.3441 -0.2929 -0.6185 49748TIP3 H220144 7.218 3.711 12.058 0.6978 0.1477 -0.8344 49749TIP3 OH220145 0.720 1.085 4.511 0.4474 -0.2253 0.0809 49749TIP3 H120146 0.690 1.077 4.421 1.7294 -2.1125 -0.2352 49749TIP3 H220147 0.648 1.053 4.564 1.1113 -3.0314 -0.5648 49750TIP3 OH220148 7.595 7.597 11.904 0.2001 0.5751 0.0649 49750TIP3 H120149 7.511 7.594 11.950 0.7231 -0.1503 1.0033 49750TIP3 H220150 7.575 7.562 11.817 -0.3300 -0.3323 0.5323 49751TIP3 OH220151 10.838 5.225 11.123 0.2114 -0.2689 -0.0895 49751TIP3 H120152 10.759 5.278 11.127 -0.0447 -0.6264 -0.3331 49751TIP3 H220153 10.829 5.163 11.196 1.7549 1.6868 1.9276 49752TIP3 OH220154 1.255 1.162 1.250 0.1236 -0.0204 -0.2272 49752TIP3 H120155 1.182 1.200 1.299 -0.2557 0.0744 -0.8489 49752TIP3 H220156 1.333 1.203 1.288 -0.3290 2.6473 -1.8967 49753TIP3 OH220157 3.452 8.493 15.170 0.5309 -1.0023 0.3415 49753TIP3 H120158 3.426 8.579 15.138 0.4338 -0.7903 0.9755 49753TIP3 H220159 3.389 8.433 15.130 1.0920 -0.8823 -0.7400 49754TIP3 OH220160 12.033 6.622 12.736 0.5237 -0.3108 -0.1961 49754TIP3 H120161 0.002 6.637 12.752 0.4054 -0.9372 1.2235 49754TIP3 H220162 12.022 6.527 12.741 -0.5167 -0.1344 1.8197 49755TIP3 OH220163 11.239 7.053 11.831 -0.5459 0.6362 0.0102 49755TIP3 H120164 11.201 7.035 11.745 1.0289 0.2258 -0.6351 49755TIP3 H220165 11.258 7.147 11.830 -0.0480 0.5341 -0.3000 49756TIP3 OH220166 2.018 7.828 3.972 -0.2130 -0.3158 -0.0896 49756TIP3 H120167 2.031 7.737 3.946 -0.1694 -0.1944 -0.5035 49756TIP3 H220168 2.059 7.835 4.058 0.5526 -0.4758 -0.4361 49757TIP3 OH220169 4.119 6.939 13.706 -0.0683 -0.1134 -0.3634 49757TIP3 H120170 4.204 6.902 13.681 -0.2823 -1.3711 0.6562 49757TIP3 H220171 4.125 6.950 13.801 -1.5675 -1.7083 -0.0233 49758TIP3 OH220172 10.654 9.410 13.808 -0.5604 -0.4168 0.5791 49758TIP3 H120173 10.663 9.357 13.729 -0.1968 0.7322 -0.1612 49758TIP3 H220174 10.592 9.360 13.862 1.6474 -2.8833 1.0335 49759TIP3 OH220175 2.517 1.160 1.814 -0.8563 0.1887 -0.0742 49759TIP3 H120176 2.577 1.085 1.816 -0.4267 0.5516 1.1020 49759TIP3 H220177 2.466 1.146 1.734 0.5354 -0.3227 -0.9302 49760TIP3 OH220178 1.542 0.681 11.337 -0.4994 0.0525 -0.3171 49760TIP3 H120179 1.516 0.695 11.428 -0.7530 -1.4433 -0.1300 49760TIP3 H220180 1.520 0.763 11.292 -1.0284 0.5484 0.8208 49761TIP3 OH220181 8.468 0.463 9.655 0.2139 -0.1631 -0.6470 49761TIP3 H120182 8.542 0.523 9.667 0.7740 -0.9385 -0.1873 49761TIP3 H220183 8.396 0.505 9.702 0.1673 0.9206 -1.6439 49762TIP3 OH220184 8.728 8.097 12.327 -0.5743 -0.2118 -0.4554 49762TIP3 H120185 8.771 8.015 12.353 -1.5165 -0.3034 0.9435 49762TIP3 H220186 8.724 8.093 12.232 2.5936 -0.1251 -0.7160 49763TIP3 OH220187 8.057 9.690 10.580 -0.4116 -0.2053 -0.2482 49763TIP3 H120188 8.020 9.744 10.510 0.4816 1.8005 0.7300 49763TIP3 H220189 8.129 9.743 10.615 0.6167 -2.1308 0.7109 49764TIP3 OH220190 11.073 6.988 13.207 0.6999 -0.2592 -0.0717 49764TIP3 H120191 11.080 7.007 13.300 -0.9157 -1.2829 0.2867 49764TIP3 H220192 11.119 6.905 13.196 1.5614 0.2313 -0.3669 49765TIP3 OH220193 12.120 0.760 0.250 0.2270 0.1181 0.3565 49765TIP3 H120194 12.104 0.748 0.344 0.8738 1.4328 0.6650 49765TIP3 H220195 12.056 0.703 0.208 -0.9121 0.3945 1.5993 49766TIP3 OH220196 9.626 8.382 0.553 0.1152 0.1935 0.2453 49766TIP3 H120197 9.619 8.325 0.630 0.7532 -0.3525 -0.0877 49766TIP3 H220198 9.717 8.371 0.524 0.0891 0.9628 -0.1562 49767TIP3 OH220199 10.982 3.109 11.921 0.2436 -0.1172 0.6004 49767TIP3 H120200 10.977 3.149 12.008 0.8655 -0.6033 0.8741 49767TIP3 H220201 10.903 3.138 11.876 -0.0227 0.2446 1.2845 49768TIP3 OH220202 7.550 7.789 12.618 -0.2942 0.4294 -0.2906 49768TIP3 H120203 7.500 7.811 12.540 0.0601 1.9169 -0.1191 49768TIP3 H220204 7.551 7.869 12.671 0.3104 -0.2517 0.7832 49769TIP3 OH220205 2.701 8.484 2.281 -0.1629 -0.3368 0.3277 49769TIP3 H120206 2.693 8.407 2.225 -1.2170 0.2555 -0.3916 49769TIP3 H220207 2.743 8.549 2.225 -0.1813 -0.0914 0.5966 49770TIP3 OH220208 11.439 1.597 11.824 0.0221 -0.0132 0.1596 49770TIP3 H120209 11.473 1.594 11.914 1.1489 1.0974 -0.2066 49770TIP3 H220210 11.461 1.511 11.788 1.1922 0.1729 0.3958 49771TIP3 OH220211 7.601 1.202 11.833 -0.1141 0.2812 -0.0620 49771TIP3 H120212 7.637 1.210 11.745 2.2029 0.6430 0.8415 49771TIP3 H220213 7.656 1.258 11.887 2.6930 -4.4428 2.7078 49772TIP3 OH220214 3.730 9.171 15.359 0.2312 0.3807 0.4441 49772TIP3 H120215 3.651 9.118 15.356 0.8608 -0.5324 -1.4469 49772TIP3 H220216 3.722 9.231 15.284 1.1429 0.5355 0.4571 49773TIP3 OH220217 9.709 4.997 2.405 0.0799 -0.1761 -0.3716 49773TIP3 H120218 9.683 5.033 2.320 0.6097 0.0882 -0.4273 49773TIP3 H220219 9.725 5.074 2.459 0.3271 -0.3388 -0.2122 49774TIP3 OH220220 5.647 0.566 8.582 0.7761 -0.4424 0.4038 49774TIP3 H120221 5.662 0.646 8.633 0.4824 -0.8244 1.1095 49774TIP3 H220222 5.704 0.575 8.506 1.9001 -0.2680 1.2507 49775TIP3 OH220223 9.779 3.970 2.823 0.4133 0.3175 0.2909 49775TIP3 H120224 9.794 3.982 2.730 0.6578 1.1855 0.4306 49775TIP3 H220225 9.744 3.881 2.831 -1.0141 0.7387 -0.7843 49776TIP3 OH220226 8.536 5.678 14.362 0.0185 -0.4295 0.1124 49776TIP3 H120227 8.469 5.614 14.380 -0.8481 0.0931 -1.0898 49776TIP3 H220228 8.488 5.758 14.340 0.9527 -0.3531 -1.9277 49777TIP3 OH220229 1.494 0.632 12.155 -0.4751 -0.2582 0.7555 49777TIP3 H120230 1.508 0.726 12.163 2.6585 -0.3750 -1.6668 49777TIP3 H220231 1.575 0.593 12.187 -0.9099 -2.0434 -0.1924 49778TIP3 OH220232 8.036 7.093 14.669 0.4025 0.1342 0.0055 49778TIP3 H120233 8.129 7.107 14.688 0.4869 0.4969 -0.6329 49778TIP3 H220234 8.035 7.011 14.619 0.1447 -1.0156 1.8132 49779TIP3 OH220235 3.162 0.983 4.542 0.4987 -0.0173 -0.1811 49779TIP3 H120236 3.222 1.057 4.532 -0.9898 1.5455 1.6459 49779TIP3 H220237 3.196 0.935 4.617 0.2937 0.0286 -0.0583 49780TIP3 OH220238 5.312 10.596 0.608 0.0103 -0.4900 -0.4473 49780TIP3 H120239 5.318 10.627 0.699 -0.6538 -1.9100 0.1101 49780TIP3 H220240 5.305 10.501 0.616 -0.8800 -0.5682 -1.9561 49781TIP3 OH220241 6.288 7.965 13.384 -0.0270 -0.1144 -0.1332 49781TIP3 H120242 6.268 7.977 13.291 -1.2476 -0.9426 0.0046 49781TIP3 H220243 6.384 7.964 13.387 0.0353 0.0147 -1.3720 49782TIP3 OH220244 3.271 10.771 12.753 0.5120 -0.0306 -0.1968 49782TIP3 H120245 3.244 10.861 12.770 -1.3792 -0.5715 -0.1639 49782TIP3 H220246 3.264 10.727 12.838 1.9170 -0.1233 -0.1020 49783TIP3 OH220247 6.550 7.822 15.411 -0.3570 0.0930 -0.2122 49783TIP3 H120248 6.508 7.746 15.452 -1.5253 1.0941 0.5061 49783TIP3 H220249 6.613 7.853 0.016 1.3952 -1.2319 -1.1739 49784TIP3 OH220250 11.271 3.020 0.068 0.0209 -0.4037 -0.6150 49784TIP3 H120251 11.199 3.053 0.122 -0.0683 -3.2726 1.2788 49784TIP3 H220252 11.349 3.037 0.121 -0.0084 -2.7787 0.2989 49785TIP3 OH220253 8.850 5.415 0.805 -0.1572 -0.5355 0.2175 49785TIP3 H120254 8.829 5.366 0.884 2.2639 -0.1682 1.1813 49785TIP3 H220255 8.798 5.496 0.812 -3.5607 -2.4050 -0.9983 49786TIP3 OH220256 4.579 4.732 10.542 -0.5379 0.1850 -0.4914 49786TIP3 H120257 4.543 4.703 10.625 -1.0409 -0.6680 -0.9904 49786TIP3 H220258 4.552 4.665 10.479 0.9991 0.0901 -1.0925 49787TIP3 OH220259 0.915 9.847 9.801 0.0675 -0.2806 0.1523 49787TIP3 H120260 0.843 9.877 9.744 -0.2855 -0.6130 0.4185 49787TIP3 H220261 0.987 9.830 9.740 0.1993 0.8513 -0.0357 49788TIP3 OH220262 1.241 6.666 12.643 0.1341 -0.0352 0.0594 49788TIP3 H120263 1.218 6.712 12.563 0.8079 -1.3055 -0.9068 49788TIP3 H220264 1.330 6.632 12.627 -0.0137 -0.9699 1.0274 49789TIP3 OH220265 1.167 4.904 13.072 0.0846 -0.1203 0.4056 49789TIP3 H120266 1.213 4.979 13.111 0.3987 0.8213 -1.6376 49789TIP3 H220267 1.081 4.938 13.047 0.8929 0.2351 -2.3025 49790TIP3 OH220268 9.340 0.727 1.630 0.4979 0.2553 0.1247 49790TIP3 H120269 9.404 0.682 1.687 0.3746 1.3403 1.1666 49790TIP3 H220270 9.358 0.693 1.543 0.9866 -1.1575 0.7302 49791TIP3 OH220271 10.110 5.710 12.345 0.5415 -0.4293 -0.6400 49791TIP3 H120272 10.155 5.777 12.396 0.3857 0.0318 -1.1032 49791TIP3 H220273 10.108 5.745 12.256 0.9603 -1.2998 -1.0071 49792TIP3 OH220274 6.423 5.972 11.783 0.0942 0.0449 0.9142 49792TIP3 H120275 6.460 5.964 11.695 -0.7558 -1.6060 0.6677 49792TIP3 H220276 6.472 6.044 11.823 -0.7016 2.1161 -1.5064 49793TIP3 OH220277 1.720 9.584 11.628 0.2547 -0.8110 -0.7630 49793TIP3 H120278 1.759 9.625 11.706 -1.3167 -0.4908 -0.1086 49793TIP3 H220279 1.646 9.533 11.662 -0.2568 -0.9472 -2.0205 49794TIP3 OH220280 8.307 8.235 3.127 -0.0194 0.1523 -0.3726 49794TIP3 H120281 8.282 8.326 3.143 -1.1569 -0.5118 2.1159 49794TIP3 H220282 8.249 8.184 3.184 1.3323 -2.0583 -0.8576 49795TIP3 OH220283 6.193 0.876 13.292 0.2788 0.0309 -0.0053 49795TIP3 H120284 6.113 0.928 13.300 0.8825 1.1441 -0.8934 49795TIP3 H220285 6.216 0.853 13.382 0.5414 2.2051 0.5496 49796TIP3 OH220286 4.264 1.895 2.308 -0.2434 -0.1424 -0.0329 49796TIP3 H120287 4.191 1.957 2.299 -1.1225 -1.1463 -0.0426 49796TIP3 H220288 4.236 1.836 2.378 0.4209 -0.7352 -0.2583 49797TIP3 OH220289 1.295 11.418 1.527 0.0810 -0.0699 0.0293 49797TIP3 H120290 1.245 11.494 1.558 -0.9674 -0.8686 0.3230 49797TIP3 H220291 1.383 11.431 1.564 0.4455 1.8894 -1.3439 49798TIP3 OH220292 9.969 11.365 15.175 -0.1806 0.2796 -0.1474 49798TIP3 H120293 9.904 11.332 15.113 0.6979 -1.3683 -0.2494 49798TIP3 H220294 10.019 11.429 15.125 -1.0796 0.8411 -0.3547 49799TIP3 OH220295 4.918 11.029 11.297 0.1453 -0.2922 -0.1736 49799TIP3 H120296 4.875 11.103 11.338 -0.5460 -0.4619 -0.5719 49799TIP3 H220297 4.858 10.955 11.312 1.9919 -1.4162 2.5152 49800TIP3 OH220298 6.426 11.680 2.610 -0.3169 -0.1878 0.4126 49800TIP3 H120299 6.388 11.760 2.648 1.2808 1.3369 -0.9714 49800TIP3 H220300 6.513 11.674 2.651 0.5783 0.2877 -1.2976 49801TIP3 OH220301 11.556 8.249 9.612 -0.2620 -0.4230 -0.3162 49801TIP3 H120302 11.556 8.215 9.523 0.4802 -1.3443 0.0190 49801TIP3 H220303 11.479 8.210 9.653 -0.8585 0.3539 -0.6643 49802TIP3 OH220304 11.896 2.691 6.265 -0.4226 -0.0429 0.2545 49802TIP3 H120305 11.965 2.753 6.289 -0.7413 0.4378 -0.0667 49802TIP3 H220306 11.871 2.651 6.349 -0.2561 0.2992 0.4719 49803TIP3 OH220307 9.998 7.341 15.142 -0.5495 0.0683 0.1801 49803TIP3 H120308 9.943 7.359 15.066 0.1174 1.2063 -0.0562 49803TIP3 H220309 10.070 7.404 15.136 0.4450 -0.9579 0.8282 49804TIP3 OH220310 2.102 3.547 14.049 0.3799 0.1077 -0.2206 49804TIP3 H120311 2.139 3.603 13.981 -0.7291 -1.2019 -1.9619 49804TIP3 H220312 2.116 3.458 14.018 -3.5295 -0.4940 -0.6729 49805TIP3 OH220313 0.669 0.020 4.316 0.6921 0.5193 -0.3664 49805TIP3 H120314 0.577 0.010 4.338 0.4417 2.2232 -0.4795 49805TIP3 H220315 0.669 0.072 4.236 1.7378 -0.4680 -1.0338 49806TIP3 OH220316 5.380 1.162 4.065 -0.3319 0.6649 0.4732 49806TIP3 H120317 5.465 1.145 4.106 0.0033 -0.5185 -0.6381 49806TIP3 H220318 5.401 1.213 3.987 -0.6997 0.8315 0.4849 49807TIP3 OH220319 3.803 2.840 10.543 0.1630 -0.5546 0.0529 49807TIP3 H120320 3.881 2.837 10.599 -0.5240 -1.9755 1.0018 49807TIP3 H220321 3.739 2.784 10.588 -0.6402 -1.2185 -1.8170 49808TIP3 OH220322 2.767 5.868 12.864 -0.6612 -0.1955 0.1962 49808TIP3 H120323 2.826 5.793 12.871 -0.1289 0.2285 0.3328 49808TIP3 H220324 2.769 5.909 12.951 -2.5649 -1.1884 0.7842 49809TIP3 OH220325 7.391 4.595 15.436 -0.1582 -1.0917 0.2977 49809TIP3 H120326 7.351 4.682 15.443 1.9296 0.0670 -0.9999 49809TIP3 H220327 7.355 4.559 15.356 -1.4113 -1.6866 1.0960 49810TIP3 OH220328 11.504 1.437 1.503 0.3702 -0.1565 0.6761 49810TIP3 H120329 11.568 1.488 1.454 1.0269 -0.7686 0.8878 49810TIP3 H220330 11.419 1.467 1.470 0.7610 0.6444 0.3844 49811TIP3 OH220331 8.521 0.865 13.710 0.5161 -0.1401 0.2054 49811TIP3 H120332 8.581 0.939 13.700 -0.0671 0.3433 0.2180 49811TIP3 H220333 8.442 0.904 13.748 0.6977 -0.9963 1.5094 49812TIP3 OH220334 6.431 6.723 1.350 0.0491 0.0577 -0.5051 49812TIP3 H120335 6.368 6.789 1.321 0.3969 0.6065 -0.0402 49812TIP3 H220336 6.384 6.640 1.343 -1.0040 0.5296 0.5418 49813TIP3 OH220337 4.072 11.360 13.401 0.2228 -0.0076 0.1496 49813TIP3 H120338 4.129 11.426 13.362 0.6348 -1.5602 -2.0663 49813TIP3 H220339 4.126 11.282 13.407 -1.3495 -1.2665 -1.1435 49814TIP3 OH220340 11.220 7.697 4.240 -0.5988 0.2901 0.2662 49814TIP3 H120341 11.284 7.758 4.277 -1.5103 -0.7598 4.0859 49814TIP3 H220342 11.269 7.618 4.221 -0.4417 0.0071 1.7341 49815TIP3 OH220343 0.015 7.985 10.525 0.2212 -0.3793 -0.3108 49815TIP3 H120344 0.052 7.990 10.613 0.4562 1.2191 -0.4692 49815TIP3 H220345 12.049 7.952 10.538 0.3866 -0.5244 0.4786 49816TIP3 OH220346 2.446 9.002 5.594 -0.5599 -0.2132 -0.3502 49816TIP3 H120347 2.380 8.942 5.559 -1.2534 0.3022 0.0520 49816TIP3 H220348 2.529 8.963 5.570 -1.0101 -1.1364 -0.4341 49817TIP3 OH220349 7.524 8.313 0.532 0.3762 0.4140 -0.4089 49817TIP3 H120350 7.599 8.253 0.530 -1.5550 -2.1998 -0.1097 49817TIP3 H220351 7.463 8.276 0.468 -0.2895 3.0642 -1.4146 49818TIP3 OH220352 1.985 2.822 5.563 -0.2739 -0.2728 0.2547 49818TIP3 H120353 2.054 2.885 5.547 1.6818 -2.1471 0.8700 49818TIP3 H220354 1.978 2.816 5.658 -1.5170 0.0958 0.2063 49819TIP3 OH220355 9.801 6.402 0.194 0.2627 0.0007 0.5647 49819TIP3 H120356 9.889 6.406 0.230 0.4882 1.9927 -0.0871 49819TIP3 H220357 9.748 6.363 0.263 1.1462 1.3580 2.0703 49820TIP3 OH220358 5.422 2.607 15.111 0.6939 0.0965 -0.5805 49820TIP3 H120359 5.447 2.515 15.102 0.2674 -0.2156 1.0878 49820TIP3 H220360 5.328 2.605 15.131 0.6040 0.9108 -0.8899 49821TIP3 OH220361 5.422 0.347 13.034 -0.2376 -0.4999 0.5160 49821TIP3 H120362 5.330 0.323 13.048 -0.3925 0.4397 1.2659 49821TIP3 H220363 5.471 0.281 13.083 -0.5090 -0.9589 0.1820 49822TIP3 OH220364 10.836 2.682 3.033 -0.1317 -0.3378 0.1716 49822TIP3 H120365 10.781 2.760 3.032 2.0013 1.2522 -1.4661 49822TIP3 H220366 10.925 2.714 3.019 0.8839 -3.0393 -0.2271 49823TIP3 OH220367 0.931 11.938 5.551 0.2675 -0.1137 0.0850 49823TIP3 H120368 0.874 11.978 5.616 0.4344 2.2754 -1.1394 49823TIP3 H220369 0.983 11.874 5.600 0.6161 1.8097 2.3732 49824TIP3 OH220370 0.116 0.431 11.350 0.2338 -0.1384 -0.0114 49824TIP3 H120371 0.087 0.423 11.259 0.7687 -1.6491 -0.0758 49824TIP3 H220372 0.145 0.522 11.358 1.0347 -0.2264 -1.6168 49825TIP3 OH220373 5.477 4.814 12.105 -0.1303 -0.1015 0.1319 49825TIP3 H120374 5.391 4.772 12.105 -0.4296 0.4777 1.1013 49825TIP3 H220375 5.487 4.850 12.017 -2.8255 3.6481 1.1559 49826TIP3 OH220376 11.822 0.906 1.753 -0.5349 0.1251 -0.4348 49826TIP3 H120377 11.745 0.862 1.717 0.4374 -0.6173 -1.6977 49826TIP3 H220378 11.851 0.963 1.682 1.0657 -0.9011 -0.6459 49827TIP3 OH220379 0.306 9.250 3.139 -0.1450 -0.2611 0.4137 49827TIP3 H120380 0.243 9.211 3.200 -3.6000 0.3006 -2.4507 49827TIP3 H220381 0.321 9.183 3.073 1.2975 0.0893 0.3554 49828TIP3 OH220382 11.047 8.949 0.536 0.0235 -0.4517 -0.0716 49828TIP3 H120383 11.040 8.915 0.447 -1.7094 0.2380 -0.2316 49828TIP3 H220384 11.082 9.038 0.525 0.4823 -0.6153 0.0149 49829TIP3 OH220385 4.625 8.450 4.171 0.3392 0.6174 0.1664 49829TIP3 H120386 4.537 8.415 4.186 0.8259 -0.1438 1.4275 49829TIP3 H220387 4.681 8.373 4.166 1.0003 1.1139 -0.1893 49830TIP3 OH220388 7.178 3.742 13.725 -0.1414 0.4357 -0.3031 49830TIP3 H120389 7.229 3.665 13.702 -0.1453 0.6888 -1.2171 49830TIP3 H220390 7.094 3.729 13.680 0.1680 1.3656 -1.1995 49831TIP3 OH220391 2.276 1.994 2.210 -0.3484 -0.1119 0.2203 49831TIP3 H120392 2.279 2.062 2.277 -1.9332 0.5638 -0.3441 49831TIP3 H220393 2.255 1.914 2.258 -1.2949 0.3358 0.5764 49832TIP3 OH220394 2.317 5.717 14.916 -0.6175 -0.0568 0.2193 49832TIP3 H120395 2.265 5.790 14.882 -1.7131 -0.7512 0.3472 49832TIP3 H220396 2.307 5.722 15.011 -2.3028 -1.4657 0.1682 49833TIP3 OH220397 1.377 7.262 12.291 0.3177 0.2934 -0.0626 49833TIP3 H120398 1.386 7.324 12.363 1.3984 0.6750 -0.4961 49833TIP3 H220399 1.334 7.312 12.221 1.4307 0.6732 -0.5084 49834TIP3 OH220400 2.111 12.035 11.693 -0.0934 -0.4222 0.3452 49834TIP3 H120401 2.201 12.067 11.683 1.1542 -3.4729 0.5211 49834TIP3 H220402 2.081 12.073 11.775 0.6003 1.5414 -0.2686 49835TIP3 OH220403 9.855 11.528 2.143 0.2086 -0.2447 0.0107 49835TIP3 H120404 9.921 11.589 2.177 -0.3986 -0.4130 1.5764 49835TIP3 H220405 9.795 11.584 2.094 -0.1142 0.3963 1.0915 49836TIP3 OH220406 11.246 5.612 1.853 -0.0314 0.5574 0.2500 49836TIP3 H120407 11.236 5.523 1.820 4.3090 -0.4143 0.9097 49836TIP3 H220408 11.272 5.663 1.777 0.9286 0.3954 0.4502 49837TIP3 OH220409 4.441 5.692 4.683 -0.0400 -0.3715 -0.5208 49837TIP3 H120410 4.456 5.781 4.650 -0.3054 0.3639 1.2224 49837TIP3 H220411 4.348 5.690 4.704 0.5576 0.2782 2.8872 49838TIP3 OH220412 5.881 3.348 12.005 0.1957 0.2730 0.2006 49838TIP3 H120413 5.940 3.397 11.946 -0.4069 1.1275 0.2899 49838TIP3 H220414 5.824 3.299 11.946 0.3041 0.2710 0.0956 49839TIP3 OH220415 3.167 3.975 4.644 -0.4667 -0.2367 -0.0309 49839TIP3 H120416 3.160 4.006 4.554 2.9506 0.4572 -0.1946 49839TIP3 H220417 3.121 4.042 4.696 1.1265 1.7085 -0.9735 49840TIP3 OH220418 3.829 11.924 1.290 0.2191 0.2542 0.6290 49840TIP3 H120419 3.905 11.963 1.335 -1.2178 3.6739 0.4469 49840TIP3 H220420 3.776 11.886 1.360 1.8444 -1.8462 0.7944 49841TIP3 OH220421 10.998 11.541 14.150 0.3459 0.0651 0.4099 49841TIP3 H120422 11.015 11.447 14.151 1.9448 0.2670 3.5933 49841TIP3 H220423 11.027 11.570 14.063 0.5199 -2.2317 -0.3456 49842TIP3 OH220424 2.315 3.354 5.134 -0.5842 0.5387 -0.1204 49842TIP3 H120425 2.380 3.383 5.069 0.6902 1.1202 1.3241 49842TIP3 H220426 2.311 3.259 5.123 1.2132 0.3656 0.3174 49843TIP3 OH220427 3.397 1.021 3.562 -0.1454 -0.3207 -0.2460 49843TIP3 H120428 3.303 1.024 3.546 -0.0260 -0.5388 -1.0440 49843TIP3 H220429 3.405 0.990 3.653 -0.8363 -2.6270 -0.8941 49844TIP3 OH220430 2.217 5.298 11.298 -0.2208 -0.1655 0.1217 49844TIP3 H120431 2.270 5.311 11.377 -0.0814 1.1811 -0.1871 49844TIP3 H220432 2.197 5.386 11.267 -2.1961 -0.6335 -0.0762 49845TIP3 OH220433 4.771 10.036 0.611 -0.2179 0.1514 -0.2143 49845TIP3 H120434 4.694 10.013 0.663 0.0049 0.6330 0.3302 49845TIP3 H220435 4.805 9.952 0.581 -1.2677 -0.0455 -0.9182 49846TIP3 OH220436 1.464 2.165 5.483 0.0814 0.4093 -0.5380 49846TIP3 H120437 1.449 2.101 5.413 -0.0843 -1.4694 1.1141 49846TIP3 H220438 1.546 2.138 5.523 -0.2516 0.9189 0.5185 49847TIP3 OH220439 11.695 5.508 3.144 0.6007 0.5598 -0.3131 49847TIP3 H120440 11.787 5.482 3.148 0.9334 1.6623 -0.4125 49847TIP3 H220441 11.685 5.573 3.213 0.7026 2.7349 -2.2024 49848TIP3 OH220442 0.051 3.926 5.701 0.0664 -0.1740 0.3644 49848TIP3 H120443 0.144 3.907 5.718 0.1718 1.3953 1.7729 49848TIP3 H220444 0.009 3.918 5.787 -1.2311 -1.4038 -0.3580 49849TIP3 OH220445 4.830 5.758 13.597 1.4346 -0.3483 -0.0766 49849TIP3 H120446 4.889 5.822 13.638 -1.4351 2.1434 0.4893 49849TIP3 H220447 4.887 5.684 13.577 4.2293 0.7344 2.8518 49850TIP3 OH220448 0.701 3.753 4.239 0.5887 0.1197 0.1428 49850TIP3 H120449 0.649 3.770 4.317 -0.8646 -5.9080 0.9425 49850TIP3 H220450 0.637 3.757 4.167 0.3198 -1.2672 0.2893 49851TIP3 OH220451 6.098 11.848 4.362 0.1464 0.1701 -0.0517 49851TIP3 H120452 6.022 11.905 4.373 0.0899 0.3406 -1.1660 49851TIP3 H220453 6.101 11.831 4.267 1.8357 0.6632 -0.1150 49852TIP3 OH220454 3.814 2.162 0.380 -0.1972 -0.0320 -0.3419 49852TIP3 H120455 3.762 2.170 0.460 -1.4595 0.3239 -1.1619 49852TIP3 H220456 3.788 2.078 0.343 1.0718 -0.6354 0.0565 49853TIP3 OH220457 2.473 10.309 0.183 -0.2543 -0.0103 0.2429 49853TIP3 H120458 2.507 10.293 0.271 -0.9967 0.6261 0.6585 49853TIP3 H220459 2.384 10.343 0.197 -0.5880 -0.4261 -0.7714 49854TIP3 OH220460 4.321 2.761 2.168 0.1993 -0.4067 0.3263 49854TIP3 H120461 4.313 2.695 2.099 0.6719 1.1953 -1.3361 49854TIP3 H220462 4.390 2.727 2.225 -0.0397 -1.6744 -0.0990 49855TIP3 OH220463 1.932 11.962 13.833 -0.2732 -0.5101 -0.2658 49855TIP3 H120464 1.973 11.910 13.764 1.4356 -0.6588 0.7944 49855TIP3 H220465 1.953 12.053 13.809 -1.2443 -0.4373 -0.8791 49856TIP3 OH220466 1.283 0.925 5.060 0.7645 -0.0190 -0.1150 49856TIP3 H120467 1.322 1.009 5.036 1.0556 -0.4945 -1.3750 49856TIP3 H220468 1.332 0.897 5.138 -0.1757 1.5476 1.0755 49857TIP3 OH220469 9.145 4.688 5.570 -0.3138 -0.2624 0.1617 49857TIP3 H120470 9.101 4.717 5.649 0.5136 0.0093 0.5336 49857TIP3 H220471 9.169 4.769 5.525 4.0950 -0.0718 2.3375 49858TIP3 OH220472 11.220 11.236 0.949 -0.7141 0.4856 0.2131 49858TIP3 H120473 11.263 11.301 1.005 1.0620 0.8159 -1.4222 49858TIP3 H220474 11.236 11.153 0.992 1.8841 0.5695 -0.4015 49859TIP3 OH220475 1.347 0.914 3.574 -0.1192 0.5915 0.3515 49859TIP3 H120476 1.263 0.899 3.532 0.2800 -1.9328 0.3353 49859TIP3 H220477 1.411 0.906 3.503 0.2326 1.6700 0.5173 49860TIP3 OH220478 6.880 11.745 1.844 0.5885 0.6216 0.1340 49860TIP3 H120479 6.912 11.724 1.931 0.9570 -0.2016 -0.1930 49860TIP3 H220480 6.925 11.683 1.786 -1.0897 -0.1244 -0.4247 49861TIP3 OH220481 7.994 6.922 5.510 -0.2487 0.0111 -0.6491 49861TIP3 H120482 7.964 6.837 5.540 -0.7699 -1.2039 -4.1614 49861TIP3 H220483 7.914 6.973 5.499 -0.0499 0.5044 0.1067 49862TIP3 OH220484 0.717 4.143 11.737 0.0221 0.6682 -0.2102 49862TIP3 H120485 0.673 4.168 11.656 1.1676 0.0096 -1.0704 49862TIP3 H220486 0.770 4.219 11.761 -1.4836 1.4505 0.8097 49863TIP3 OH220487 6.203 8.947 12.530 -0.0930 0.0331 -0.8623 49863TIP3 H120488 6.250 8.986 12.456 0.4116 -1.1440 -1.1896 49863TIP3 H220489 6.125 8.908 12.491 -0.6532 0.8070 -0.5236 49864TIP3 OH220490 8.513 7.204 10.248 -0.0895 -0.5882 -0.1338 49864TIP3 H120491 8.531 7.296 10.230 1.5635 -1.3876 -3.1604 49864TIP3 H220492 8.430 7.204 10.295 0.1526 2.4342 0.4555 49865TIP3 OH220493 0.198 0.490 2.792 -0.3509 0.2429 -0.4186 49865TIP3 H120494 0.234 0.459 2.875 -0.8011 1.5075 0.2656 49865TIP3 H220495 0.107 0.460 2.794 -0.4309 0.4921 -0.3424 49866TIP3 OH220496 4.833 11.731 15.340 0.3119 0.3391 0.4125 49866TIP3 H120497 4.805 11.805 15.287 -2.5605 -0.1429 1.0899 49866TIP3 H220498 4.852 11.770 15.426 1.3347 0.6141 0.0714 49867TIP3 OH220499 0.648 4.978 13.367 -0.8305 -0.1807 -0.0828 49867TIP3 H120500 0.572 4.951 13.418 0.2365 -2.7932 0.2725 49867TIP3 H220501 0.675 5.060 13.407 -2.6080 0.0824 0.6930 49868TIP3 OH220502 0.272 2.227 3.621 0.2611 0.2153 -0.0277 49868TIP3 H120503 0.213 2.197 3.552 -1.0180 -0.0916 1.1457 49868TIP3 H220504 0.356 2.184 3.602 -1.0988 -3.1430 0.8010 49869TIP3 OH220505 0.658 3.892 10.316 -0.1015 0.6737 -0.5353 49869TIP3 H120506 0.616 3.947 10.382 -0.6835 1.5834 -1.6232 49869TIP3 H220507 0.586 3.841 10.278 0.4197 -0.8173 0.3982 49870TIP3 OH220508 7.751 1.356 11.137 0.4406 -0.2858 0.4288 49870TIP3 H120509 7.785 1.267 11.145 -1.0235 -1.0678 -1.1683 49870TIP3 H220510 7.661 1.350 11.168 -0.5228 -0.0461 -2.0883 49871TIP3 OH220511 6.015 11.421 13.902 0.2369 0.0685 0.1104 49871TIP3 H120512 5.952 11.390 13.967 1.3712 1.1759 1.8373 49871TIP3 H220513 6.092 11.367 13.915 0.5081 0.3515 -0.2727 49872TIP3 OH220514 11.000 7.365 12.196 0.2187 -0.3298 0.0439 49872TIP3 H120515 10.980 7.453 12.225 -0.0448 -0.8076 1.3901 49872TIP3 H220516 11.059 7.377 12.120 1.2786 0.9808 1.0272 49873TIP3 OH220517 4.931 6.898 12.194 -0.3763 -0.5841 -0.2231 49873TIP3 H120518 4.942 6.912 12.288 -2.0471 -1.6038 0.1736 49873TIP3 H220519 5.020 6.891 12.160 0.2693 -1.5562 1.5256 49874TIP3 OH220520 9.769 2.984 13.712 -0.2761 -0.5605 -0.6338 49874TIP3 H120521 9.765 3.075 13.681 0.9172 -0.2342 0.0747 49874TIP3 H220522 9.839 2.985 13.778 -2.3055 -1.3008 1.6815 49875TIP3 OH220523 1.201 11.647 3.130 0.0779 -0.2717 0.0885 49875TIP3 H120524 1.198 11.606 3.216 -1.8144 0.0402 0.2175 49875TIP3 H220525 1.170 11.579 3.070 -1.6196 0.4317 0.1083 49876TIP3 OH220526 2.038 1.965 11.396 -0.1136 0.0049 -0.5849 49876TIP3 H120527 2.114 1.916 11.430 -0.3649 0.1142 0.1648 49876TIP3 H220528 2.059 2.057 11.412 -1.5053 -0.0413 2.1629 49877TIP3 OH220529 8.534 9.786 14.350 -0.2506 -0.0665 -0.5820 49877TIP3 H120530 8.563 9.744 14.269 0.7805 -0.0928 -0.2174 49877TIP3 H220531 8.613 9.790 14.404 -0.9542 -0.1476 0.4666 49878TIP3 OH220532 7.685 3.575 0.371 -0.2678 -0.6371 0.4447 49878TIP3 H120533 7.734 3.560 0.290 -1.1222 -0.2722 -0.1433 49878TIP3 H220534 7.643 3.490 0.389 -0.3644 -0.6174 0.3136 49879TIP3 OH220535 0.028 11.050 3.288 0.6947 0.0784 -0.4955 49879TIP3 H120536 0.035 11.130 3.235 1.9645 0.2458 -0.1210 49879TIP3 H220537 0.010 11.082 3.377 -1.5912 -0.2081 -0.7893 49880TIP3 OH220538 2.336 10.581 6.122 -0.3572 -0.1593 0.4551 49880TIP3 H120539 2.291 10.510 6.169 -1.9848 -0.3299 -1.2336 49880TIP3 H220540 2.265 10.628 6.078 0.6641 2.6550 1.6293 49881TIP3 OH220541 8.583 5.299 12.789 0.1195 0.0169 0.2129 49881TIP3 H120542 8.634 5.307 12.870 0.8535 0.0272 -0.2443 49881TIP3 H220543 8.647 5.309 12.719 -0.6014 0.6067 -0.3820 49882TIP3 OH220544 5.140 10.009 9.641 0.4850 0.2939 -0.4236 49882TIP3 H120545 5.197 9.937 9.613 1.6454 0.8196 0.5174 49882TIP3 H220546 5.120 10.057 9.560 0.9725 -0.1825 -0.8292 49883TIP3 OH220547 10.256 1.354 0.917 -0.0081 0.3300 -0.4413 49883TIP3 H120548 10.255 1.337 1.012 0.3187 1.3420 -0.2458 49883TIP3 H220549 10.343 1.390 0.900 -0.0883 0.2083 -1.1230 49884TIP3 OH220550 11.600 10.573 14.664 -0.0299 -0.0118 -0.5509 49884TIP3 H120551 11.613 10.582 14.570 -0.7149 2.6185 -0.4732 49884TIP3 H220552 11.605 10.479 14.680 -0.3337 -0.5724 -3.2624 49885TIP3 OH220553 2.117 4.186 5.552 -0.5608 0.2010 -0.2477 49885TIP3 H120554 2.026 4.213 5.543 -1.0929 -1.0042 1.1388 49885TIP3 H220555 2.125 4.160 5.644 1.2481 0.4896 -0.2873 49886TIP3 OH220556 9.589 11.794 0.237 0.0077 -0.4310 -0.1555 49886TIP3 H120557 9.633 11.717 0.273 0.8422 0.4657 0.8245 49886TIP3 H220558 9.620 11.799 0.146 0.1168 -1.1188 -0.1583 49887TIP3 OH220559 4.091 0.952 11.338 -0.2041 -0.3046 -0.0566 49887TIP3 H120560 4.162 0.974 11.398 -1.0088 -0.3932 0.9651 49887TIP3 H220561 4.087 0.857 11.339 -0.8363 -0.2797 0.5127 49888TIP3 OH220562 7.298 9.978 12.027 -0.5253 0.4206 0.1214 49888TIP3 H120563 7.318 9.885 12.037 0.5322 0.5466 -0.6256 49888TIP3 H220564 7.213 9.980 11.983 0.6818 -0.2978 -2.4812 49889TIP3 OH220565 8.656 10.907 12.835 0.3685 0.3515 -0.6774 49889TIP3 H120566 8.737 10.869 12.800 1.0710 1.1884 -0.0282 49889TIP3 H220567 8.590 10.888 12.769 0.8829 -1.1749 -0.7920 49890TIP3 OH220568 6.143 6.097 11.601 0.5725 0.3075 0.4125 49890TIP3 H120569 6.161 6.180 11.556 -2.0653 0.6675 -0.1577 49890TIP3 H220570 6.097 6.044 11.536 0.7196 -0.9499 1.2964 49891TIP3 OH220571 9.443 10.931 11.576 -0.2093 0.6304 0.0933 49891TIP3 H120572 9.425 10.980 11.656 -1.3265 -0.0244 0.2605 49891TIP3 H220573 9.491 10.853 11.606 1.2198 1.3875 -0.1294 49892TIP3 OH220574 6.228 1.584 13.911 -0.2236 -0.4071 -0.0449 49892TIP3 H120575 6.178 1.660 13.942 -0.8025 -0.1754 -1.4492 49892TIP3 H220576 6.279 1.618 13.838 -1.4914 -1.6273 -1.5573 49893TIP3 OH220577 7.758 10.346 5.555 -0.0755 0.5116 0.1076 49893TIP3 H120578 7.794 10.296 5.629 0.5492 -0.7649 -0.9989 49893TIP3 H220579 7.803 10.310 5.478 -1.1917 1.3262 -0.9703 49894TIP3 OH220580 2.889 11.570 3.133 -0.6127 -0.3785 -0.2308 49894TIP3 H120581 2.927 11.624 3.064 1.8999 -1.4776 0.2085 49894TIP3 H220582 2.902 11.480 3.103 -1.7463 -0.8374 0.5719 49895TIP3 OH220583 10.816 0.849 2.120 -0.2454 0.6195 0.1738 49895TIP3 H120584 10.855 0.804 2.195 -1.6335 -1.5039 -0.3060 49895TIP3 H220585 10.883 0.913 2.094 0.8778 0.4023 2.2654 49896TIP3 OH220586 2.949 3.833 14.317 0.0384 0.8549 0.0952 49896TIP3 H120587 3.015 3.880 14.267 -1.6356 2.1557 -0.9960 49896TIP3 H220588 2.897 3.901 14.358 -1.4764 -0.0643 -0.2312 49897TIP3 OH220589 5.422 5.091 0.530 0.1673 -0.4319 -0.0415 49897TIP3 H120590 5.403 5.184 0.545 -0.1638 -0.8421 2.4437 49897TIP3 H220591 5.512 5.081 0.561 -0.0203 -1.0730 0.2899 49898TIP3 OH220592 5.769 5.133 13.046 0.5147 -0.1289 -0.0156 49898TIP3 H120593 5.829 5.144 12.972 1.3474 -1.4711 0.4319 49898TIP3 H220594 5.826 5.135 13.123 -0.4694 2.5981 0.7709 49899TIP3 OH220595 5.863 0.919 11.297 -0.1401 0.5139 0.0616 49899TIP3 H120596 5.911 0.985 11.348 -0.1156 -0.0140 0.7442 49899TIP3 H220597 5.862 0.842 11.354 -0.2660 -0.0398 -0.6757 49900TIP3 OH220598 3.772 5.507 0.550 -0.2601 -0.0712 -0.2772 49900TIP3 H120599 3.835 5.559 0.501 -1.8079 1.8495 -0.3313 49900TIP3 H220600 3.775 5.543 0.639 1.0332 -2.1562 0.5950 49901TIP3 OH220601 11.086 8.248 1.959 -0.1864 0.3065 -0.3042 49901TIP3 H120602 11.172 8.289 1.947 0.9685 -0.8619 2.8831 49901TIP3 H220603 11.043 8.301 2.025 -0.5142 -0.9923 0.5713 49902TIP3 OH220604 7.194 2.240 1.503 -0.9627 -0.6445 -0.1614 49902TIP3 H120605 7.125 2.173 1.497 -1.5089 -0.1734 0.6860 49902TIP3 H220606 7.215 2.261 1.412 -2.0335 -0.7105 -0.4373 49903TIP3 OH220607 4.881 5.402 0.671 -0.4886 0.0702 0.5222 49903TIP3 H120608 4.892 5.325 0.726 1.7157 1.9799 3.0094 49903TIP3 H220609 4.949 5.463 0.700 -1.6665 2.7167 -1.7585 49904TIP3 OH220610 6.144 7.664 13.592 0.6510 0.2762 -0.3429 49904TIP3 H120611 6.178 7.671 13.681 -1.5930 0.6237 0.5719 49904TIP3 H220612 6.063 7.715 13.594 -0.7522 -1.7247 -1.8958 49905TIP3 OH220613 3.373 7.856 4.149 -0.3218 0.2016 -0.3886 49905TIP3 H120614 3.324 7.929 4.187 -0.2040 1.0041 -1.7249 49905TIP3 H220615 3.367 7.787 4.215 -2.1882 0.6952 0.0204 49906TIP3 OH220616 3.178 9.275 12.115 -0.1872 -0.0928 -0.0684 49906TIP3 H120617 3.132 9.261 12.198 -1.0895 0.7997 -0.3977 49906TIP3 H220618 3.136 9.214 12.054 0.8807 -1.1908 0.2362 49907TIP3 OH220619 5.184 4.603 4.730 0.1390 0.0554 -0.2574 49907TIP3 H120620 5.239 4.621 4.806 1.1264 -0.2934 -0.8789 49907TIP3 H220621 5.214 4.518 4.697 -0.4258 0.0973 -0.9142 49908TIP3 OH220622 3.865 11.517 1.913 -0.1328 0.2773 0.3036 49908TIP3 H120623 3.831 11.566 1.838 0.1334 -0.5228 -0.3489 49908TIP3 H220624 3.957 11.502 1.892 -0.5563 -1.8681 -0.2824 49909TIP3 OH220625 1.652 0.401 5.019 -0.3910 0.1086 -0.1102 49909TIP3 H120626 1.686 0.488 4.999 -0.9213 0.1360 -0.9388 49909TIP3 H220627 1.649 0.356 4.934 1.1229 -1.1867 0.4762 49910TIP3 OH220628 0.898 2.684 9.940 -0.5500 0.0669 -0.9348 49910TIP3 H120629 0.896 2.772 9.903 2.1270 -0.0516 -1.5624 49910TIP3 H220630 0.911 2.626 9.865 0.3059 -0.5957 -0.3072 49911TIP3 OH220631 4.886 6.796 0.819 -0.4852 0.3457 0.2947 49911TIP3 H120632 4.916 6.878 0.781 -0.2485 -0.7461 -2.0674 49911TIP3 H220633 4.948 6.730 0.787 -1.2763 -0.9219 1.2283 49912TIP3 OH220634 0.668 9.525 10.104 0.0170 -0.3642 -0.6790 49912TIP3 H120635 0.680 9.617 10.082 1.0645 -0.5518 -0.9369 49912TIP3 H220636 0.753 9.496 10.137 -0.1051 -1.3959 -1.2133 49913TIP3 OH220637 10.869 6.002 10.517 0.4515 0.5382 0.0673 49913TIP3 H120638 10.926 5.925 10.518 -0.9789 -0.5681 1.7206 49913TIP3 H220639 10.894 6.052 10.594 -0.6125 0.1513 0.6898 49914TIP3 OH220640 10.912 0.221 1.315 0.2788 0.2046 -0.7767 49914TIP3 H120641 10.985 0.217 1.377 1.0491 0.5830 -1.6442 49914TIP3 H220642 10.885 0.313 1.316 -1.0646 -0.1713 0.5120 49915TIP3 OH220643 2.501 3.488 5.308 0.1089 -0.7905 0.4873 49915TIP3 H120644 2.449 3.458 5.233 -1.9175 -1.9045 2.2201 49915TIP3 H220645 2.507 3.411 5.365 1.8477 -0.0626 1.3444 49916TIP3 OH220646 3.457 1.648 2.976 -0.2289 0.0447 0.4798 49916TIP3 H120647 3.459 1.693 2.892 2.1005 -0.2349 0.3363 49916TIP3 H220648 3.448 1.718 3.041 3.0628 0.8358 0.2444 49917TIP3 OH220649 10.909 6.785 2.759 -0.2210 0.4704 0.1952 49917TIP3 H120650 10.906 6.856 2.694 0.5664 0.2340 -0.1082 49917TIP3 H220651 10.923 6.706 2.708 -0.2468 0.1995 0.6025 49918TIP3 OH220652 10.341 9.127 2.484 0.4922 -0.0990 -0.1501 49918TIP3 H120653 10.371 9.120 2.575 -0.7989 -0.4236 0.2675 49918TIP3 H220654 10.410 9.176 2.440 0.2905 1.7478 1.4351 49919TIP3 OH220655 6.858 0.336 3.801 -0.0034 0.4456 -0.4864 49919TIP3 H120656 6.855 0.301 3.890 -0.5575 1.6630 -0.0020 49919TIP3 H220657 6.771 0.319 3.765 0.8571 -1.9583 -1.5993 49920TIP3 OH220658 10.594 8.664 3.060 -0.2174 -0.3302 0.0250 49920TIP3 H120659 10.591 8.737 3.122 -0.1787 -0.4697 0.1912 49920TIP3 H220660 10.678 8.674 3.016 0.4538 -1.1278 1.0858 49921TIP3 OH220661 10.602 9.799 0.454 0.7973 0.5034 -0.0356 49921TIP3 H120662 10.584 9.840 0.538 0.9143 -0.2304 0.3525 49921TIP3 H220663 10.696 9.814 0.439 0.8570 0.3066 0.1438 49922TIP3 OH220664 2.317 9.448 13.794 -0.8880 0.0147 0.4298 49922TIP3 H120665 2.364 9.366 13.780 1.5034 1.3583 0.0935 49922TIP3 H220666 2.296 9.479 13.706 0.6641 1.0508 0.3876 49923TIP3 OH220667 1.549 6.805 14.271 -0.1387 -0.3497 -0.1492 49923TIP3 H120668 1.561 6.843 14.184 -0.6491 -0.9640 -0.4983 49923TIP3 H220669 1.454 6.795 14.280 -0.0087 -1.7010 -0.1426 49924TIP3 OH220670 5.244 11.707 4.639 0.0777 -0.0456 0.0595 49924TIP3 H120671 5.271 11.799 4.640 -0.2823 0.0613 -0.0422 49924TIP3 H220672 5.158 11.707 4.598 -0.6650 -0.2202 1.5579 49925TIP3 OH220673 0.269 0.917 5.383 0.0246 0.0233 0.0350 49925TIP3 H120674 0.338 0.965 5.429 0.5696 0.2240 -0.9568 49925TIP3 H220675 0.226 0.983 5.328 -0.1423 -0.3491 -0.2871 49926TIP3 OH220676 3.693 3.881 13.858 0.3083 0.5434 -0.0615 49926TIP3 H120677 3.702 3.789 13.834 -0.0479 0.4331 0.2090 49926TIP3 H220678 3.672 3.879 13.952 -0.8752 0.8329 -0.3048 49927TIP3 OH220679 2.644 1.929 5.080 0.4531 -0.0348 0.5799 49927TIP3 H120680 2.582 1.909 5.150 -1.2802 -3.8035 -1.6597 49927TIP3 H220681 2.703 1.854 5.078 0.9081 0.3203 -1.4271 49928TIP3 OH220682 3.616 2.956 12.041 0.1102 0.2473 0.2203 49928TIP3 H120683 3.674 3.029 12.061 -0.7723 0.3939 2.5518 49928TIP3 H220684 3.534 2.978 12.085 -1.1346 -0.8265 -1.4299 49929TIP3 OH220685 8.314 1.777 5.128 0.0479 -0.1533 0.2231 49929TIP3 H120686 8.343 1.868 5.133 1.7323 -0.5617 -1.0290 49929TIP3 H220687 8.367 1.732 5.194 -1.3346 -0.1361 1.3852 49930TIP3 OH220688 4.984 6.704 11.428 -0.3774 -0.1432 -0.1053 49930TIP3 H120689 4.891 6.707 11.450 -0.5832 0.4623 -0.9784 49930TIP3 H220690 5.027 6.755 11.497 -1.0562 2.1656 -1.2622 49931TIP3 OH220691 8.582 9.572 14.119 0.0601 -0.0827 -0.2790 49931TIP3 H120692 8.663 9.535 14.083 -0.1867 -2.0665 1.0296 49931TIP3 H220693 8.519 9.568 14.047 0.8376 0.5348 -1.0079 49932TIP3 OH220694 4.645 7.189 5.390 0.1338 -0.1230 -0.6326 49932TIP3 H120695 4.723 7.140 5.365 0.6199 0.9407 -1.2836 49932TIP3 H220696 4.575 7.151 5.337 0.7400 0.6540 -2.0708 49933TIP3 OH220697 2.168 5.326 15.154 -0.2413 0.1547 -0.0542 49933TIP3 H120698 2.262 5.319 15.145 -0.3179 -0.8719 -0.1414 49933TIP3 H220699 2.150 5.300 15.245 -0.2079 2.9801 0.8640 49934TIP3 OH220700 0.009 8.985 0.690 -0.3313 -0.4572 0.3412 49934TIP3 H120701 0.077 8.933 0.647 2.2207 2.7663 0.1166 49934TIP3 H220702 0.037 8.990 0.781 -0.8244 0.0892 0.4647 49935TIP3 OH220703 8.312 12.036 3.315 -0.1636 -0.2967 0.4105 49935TIP3 H120704 8.246 12.105 3.320 -0.1186 -0.1340 -0.8441 49935TIP3 H220705 8.380 12.073 3.258 0.2171 -1.0942 0.3345 49936TIP3 OH220706 7.774 10.007 13.384 0.5203 -0.8723 0.4899 49936TIP3 H120707 7.757 9.989 13.476 -0.6245 0.8385 0.6407 49936TIP3 H220708 7.691 10.039 13.349 1.3301 -0.0695 -0.7713 49937TIP3 OH220709 3.435 3.238 2.559 -0.1433 0.6169 0.3060 49937TIP3 H120710 3.405 3.309 2.616 -2.4812 -1.3315 1.7034 49937TIP3 H220711 3.355 3.191 2.536 1.1443 -0.6760 -1.8807 49938TIP3 OH220712 1.198 8.818 13.731 0.4944 -0.3105 -0.3126 49938TIP3 H120713 1.136 8.763 13.684 -1.0356 0.6191 0.5223 49938TIP3 H220714 1.239 8.760 13.794 0.2231 -0.8737 -0.6480 49939TIP3 OH220715 11.267 6.989 1.646 0.1592 0.4401 -0.4871 49939TIP3 H120716 11.235 7.002 1.735 0.3982 0.3646 -0.3876 49939TIP3 H220717 11.354 6.949 1.658 -0.3915 -0.8897 -0.7736 49940TIP3 OH220718 8.683 4.347 13.762 -0.1710 0.3533 0.0123 49940TIP3 H120719 8.618 4.412 13.736 -0.7873 -0.2032 0.1357 49940TIP3 H220720 8.716 4.379 13.847 0.1693 0.9543 -0.3365 49941TIP3 OH220721 10.951 6.316 13.718 -0.1440 0.0315 0.0317 49941TIP3 H120722 10.973 6.278 13.802 -0.2249 0.9720 0.4976 49941TIP3 H220723 10.977 6.251 13.653 -0.3373 -0.8137 0.7965 49942TIP3 OH220724 4.366 12.115 4.783 0.3741 0.2288 -0.4339 49942TIP3 H120725 4.361 0.087 4.784 1.2069 0.3011 1.0404 49942TIP3 H220726 4.418 12.094 4.861 2.5706 -1.2990 -2.1713 49943TIP3 OH220727 0.807 8.579 3.579 0.1570 -0.3664 0.0453 49943TIP3 H120728 0.748 8.611 3.511 -0.2068 -0.0068 0.5257 49943TIP3 H220729 0.817 8.485 3.559 -2.2208 -0.9215 1.1179 49944TIP3 OH220730 3.250 11.919 1.132 -0.0041 0.0951 0.0457 49944TIP3 H120731 3.238 11.871 1.050 -0.5445 0.6983 -0.2441 49944TIP3 H220732 3.177 11.892 1.187 0.1857 -0.0790 0.2094 49945TIP3 OH220733 5.918 8.560 11.991 0.8817 0.9578 0.1180 49945TIP3 H120734 5.946 8.545 11.901 1.7301 2.5018 0.0914 49945TIP3 H220735 5.995 8.541 12.044 0.6680 0.9777 0.4441 49946TIP3 OH220736 8.079 11.587 12.924 -0.2585 0.0660 -0.3639 49946TIP3 H120737 8.078 11.682 12.932 -0.4190 0.3986 -3.1022 49946TIP3 H220738 8.020 11.556 12.993 -0.3082 1.9381 0.5033 49947TIP3 OH220739 2.016 10.660 14.823 -0.4140 -0.1855 0.2174 49947TIP3 H120740 1.939 10.671 14.768 0.2278 -0.1690 -0.6937 49947TIP3 H220741 2.087 10.705 14.776 -0.2293 1.4574 1.9439 49948TIP3 OH220742 1.999 5.642 15.305 -0.3161 -0.2724 0.2926 49948TIP3 H120743 1.942 5.719 15.309 -1.0542 -0.7552 -0.7424 49948TIP3 H220744 1.993 5.605 15.393 0.0414 0.8352 0.8061 49949TIP3 OH220745 11.512 5.620 12.602 -0.3303 -0.1531 0.5067 49949TIP3 H120746 11.571 5.663 12.542 -0.1209 0.3257 1.0450 49949TIP3 H220747 11.547 5.532 12.612 -0.5257 -0.3294 -0.2776 49950TIP3 OH220748 8.978 6.151 15.225 -0.0220 0.4261 0.0133 49950TIP3 H120749 8.889 6.130 15.254 0.0650 0.0268 -0.0058 49950TIP3 H220750 8.998 6.234 15.268 0.4314 -0.5594 1.7848 49951TIP3 OH220751 9.256 8.900 0.905 -0.3946 -0.5063 -0.4417 49951TIP3 H120752 9.228 8.824 0.854 -1.3854 0.2573 -1.0871 49951TIP3 H220753 9.315 8.948 0.847 0.8963 -1.1822 0.2654 49952TIP3 OH220754 7.021 10.024 12.261 0.0903 0.1358 -0.1624 49952TIP3 H120755 6.968 9.948 12.284 0.4213 0.5987 2.5011 49952TIP3 H220756 7.109 10.002 12.292 0.8792 0.4441 -2.0675 49953TIP3 OH220757 3.664 2.581 11.068 0.0353 0.0522 -0.2314 49953TIP3 H120758 3.651 2.530 11.148 2.4565 -1.5982 -0.7637 49953TIP3 H220759 3.613 2.534 11.002 -0.4234 0.2971 -0.0563 49954TIP3 OH220760 10.162 0.235 14.575 0.0172 0.1654 0.4496 49954TIP3 H120761 10.252 0.208 14.597 0.0227 -0.1069 0.1119 49954TIP3 H220762 10.156 0.325 14.606 0.3356 0.1105 0.6798 49955TIP3 OH220763 5.057 2.882 12.257 0.3395 0.3095 -0.1112 49955TIP3 H120764 5.007 2.850 12.333 0.5787 -1.5020 -0.6786 49955TIP3 H220765 5.065 2.976 12.272 -1.0930 0.2555 1.2521 49956TIP3 OH220766 4.282 10.016 12.912 0.2377 -0.2338 -0.1338 49956TIP3 H120767 4.189 10.029 12.896 0.7362 1.6894 -1.9134 49956TIP3 H220768 4.308 9.949 12.849 0.2904 0.1312 -0.5015 49957TIP3 OH220769 6.147 11.722 13.175 -0.3068 -0.2479 0.2000 49957TIP3 H120770 6.216 11.727 13.108 -1.2730 1.2643 -0.7472 49957TIP3 H220771 6.156 11.803 13.225 0.1712 -1.2006 1.7318 49958TIP3 OH220772 3.036 9.924 11.769 0.5895 0.3475 0.1901 49958TIP3 H120773 3.047 9.904 11.862 -0.6672 0.2678 0.3357 49958TIP3 H220774 3.014 9.841 11.728 5.2993 -0.5894 -1.0007 49959TIP3 OH220775 1.122 0.232 12.489 0.0210 0.4880 -0.1804 49959TIP3 H120776 1.119 0.326 12.470 -0.3714 0.6385 0.5883 49959TIP3 H220777 1.050 0.195 12.438 -0.3622 0.7301 0.1815 49960TIP3 OH220778 9.722 4.200 4.010 -0.1871 0.5108 0.1617 49960TIP3 H120779 9.778 4.213 3.933 -1.5033 -4.1160 -1.9327 49960TIP3 H220780 9.653 4.265 4.000 0.1800 0.6391 -2.1228 49961TIP3 OH220781 11.881 1.358 2.348 -0.0685 -0.4321 0.0977 49961TIP3 H120782 11.844 1.291 2.405 -2.0258 -0.5248 -1.1950 49961TIP3 H220783 11.828 1.354 2.268 2.0832 0.2102 -1.4457 49962TIP3 OH220784 2.530 8.379 4.208 -0.6106 0.6422 0.2039 49962TIP3 H120785 2.585 8.361 4.284 -0.7821 0.3320 0.2534 49962TIP3 H220786 2.554 8.468 4.182 1.0729 -0.0482 -0.7387 49963TIP3 OH220787 1.248 2.410 11.635 0.2034 -0.0347 -0.0580 49963TIP3 H120788 1.163 2.454 11.626 0.3583 0.9587 2.4395 49963TIP3 H220789 1.231 2.319 11.613 -1.6249 0.0710 0.7737 49964TIP3 OH220790 6.129 9.860 2.319 0.3593 0.4308 0.2403 49964TIP3 H120791 6.156 9.769 2.333 -3.6301 -1.3361 -1.9441 49964TIP3 H220792 6.078 9.882 2.397 -1.2465 -0.4030 -0.5383 49965TIP3 OH220793 11.259 1.613 1.625 -0.3531 0.3875 -0.0732 49965TIP3 H120794 11.302 1.699 1.623 -0.4493 0.4390 0.0815 49965TIP3 H220795 11.238 1.599 1.717 1.1562 -0.5395 0.1598 49966TIP3 OH220796 6.074 1.107 13.688 -0.1315 0.4800 0.2860 49966TIP3 H120797 6.086 1.177 13.753 2.2760 1.9488 -1.5831 49966TIP3 H220798 6.158 1.102 13.642 -1.7575 -0.2706 -2.8961 49967TIP3 OH220799 4.122 6.665 13.563 -0.1883 -0.1550 -0.3513 49967TIP3 H120800 4.161 6.752 13.568 -1.8943 0.6624 -0.6155 49967TIP3 H220801 4.064 6.669 13.487 -0.4303 -1.4771 -0.2684 49968TIP3 OH220802 10.443 4.501 10.199 -0.5635 0.7537 0.1164 49968TIP3 H120803 10.439 4.540 10.286 -1.6682 1.6712 -0.3236 49968TIP3 H220804 10.479 4.570 10.143 0.5286 0.0384 -0.1140 49969TIP3 OH220805 2.470 0.288 2.822 0.3945 0.1033 0.5585 49969TIP3 H120806 2.554 0.244 2.812 0.3714 0.4533 -1.6707 49969TIP3 H220807 2.443 0.310 2.732 -1.2277 1.5843 1.3407 49970TIP3 OH220808 4.168 11.367 13.884 -0.4543 -0.7994 0.2573 49970TIP3 H120809 4.097 11.395 13.826 -0.1939 -1.2049 -0.2615 49970TIP3 H220810 4.164 11.272 13.884 -0.2961 -0.8082 0.7144 49971TIP3 OH220811 5.344 0.196 0.515 -0.3206 -0.1586 -0.5055 49971TIP3 H120812 5.281 0.150 0.571 -2.1483 -0.9974 -3.0460 49971TIP3 H220813 5.403 0.128 0.484 0.5072 0.2528 0.1255 49972TIP3 OH220814 9.686 7.895 9.917 0.2556 0.4015 -0.0338 49972TIP3 H120815 9.636 7.976 9.926 -0.7777 -0.1868 -0.1817 49972TIP3 H220816 9.694 7.882 9.822 0.1368 0.1677 -0.0112 49973TIP3 OH220817 12.093 8.607 14.755 0.1316 0.3907 -0.6605 49973TIP3 H120818 12.116 8.600 14.662 1.7242 0.7766 -0.3351 49973TIP3 H220819 12.023 8.671 14.758 0.7722 1.1621 -1.5224 49974TIP3 OH220820 5.242 11.291 15.178 -0.1158 0.2908 0.0672 49974TIP3 H120821 5.294 11.280 15.098 -0.8335 -2.0355 -0.1448 49974TIP3 H220822 5.205 11.205 15.195 -2.8091 1.5209 0.9769 49975TIP3 OH220823 9.287 3.229 2.044 -0.1707 -0.2094 0.1644 49975TIP3 H120824 9.249 3.166 2.106 -2.1124 0.2890 -0.4448 49975TIP3 H220825 9.299 3.309 2.095 -4.4626 1.1346 -0.5719 49976TIP3 OH220826 8.175 2.940 12.814 -0.0884 0.3222 0.0110 49976TIP3 H120827 8.225 3.010 12.855 -1.6034 0.1690 2.3159 49976TIP3 H220828 8.241 2.888 12.767 1.2459 2.4587 -0.6491 49977TIP3 OH220829 4.960 9.646 1.774 -0.0127 -0.6764 0.1360 49977TIP3 H120830 5.044 9.609 1.746 0.5466 0.1687 0.6498 49977TIP3 H220831 4.937 9.596 1.853 0.6816 -0.0288 0.7603 49978TIP3 OH220832 11.660 10.779 2.498 -0.1264 -0.3580 -0.1021 49978TIP3 H120833 11.588 10.717 2.511 0.2298 -0.8956 -0.6421 49978TIP3 H220834 11.707 10.746 2.422 -0.7085 1.3200 -1.2492 49979TIP3 OH220835 9.863 6.875 13.955 0.5522 -0.4566 -0.0709 49979TIP3 H120836 9.953 6.859 13.981 0.4542 -0.7240 0.1192 49979TIP3 H220837 9.865 6.958 13.908 1.1048 -1.0453 -1.1435 49980TIP3 OH220838 10.130 6.016 3.266 0.1625 0.1072 -0.5121 49980TIP3 H120839 10.120 5.924 3.243 0.0197 0.5562 -2.4055 49980TIP3 H220840 10.179 6.055 3.193 0.7819 1.4103 0.5473 49981TIP3 OH220841 9.018 7.498 15.438 0.0693 0.0553 -0.3552 49981TIP3 H120842 9.019 7.523 0.069 -0.3236 -2.3247 0.3666 49981TIP3 H220843 8.945 7.436 15.430 0.9751 -0.8897 -1.9264 49982TIP3 OH220844 5.055 4.331 14.739 0.0571 0.0628 0.3716 49982TIP3 H120845 5.023 4.409 14.785 -2.5718 -0.8258 0.2575 49982TIP3 H220846 5.003 4.259 14.776 2.9028 -1.8448 1.0206 49983TIP3 OH220847 9.479 6.858 14.438 -0.1272 -0.1069 0.3866 49983TIP3 H120848 9.542 6.800 14.480 -0.8438 -0.9181 0.3512 49983TIP3 H220849 9.491 6.942 14.482 1.4063 -0.0697 -0.0342 49984TIP3 OH220850 2.741 3.088 13.629 -0.1261 -0.2347 -0.2017 49984TIP3 H120851 2.655 3.127 13.642 0.5930 1.4340 -0.1842 49984TIP3 H220852 2.800 3.143 13.680 1.4689 0.9860 -3.1445 49985TIP3 OH220853 1.282 5.212 0.330 0.4526 0.1305 -0.1875 49985TIP3 H120854 1.208 5.213 0.390 1.0873 1.3162 0.6269 49985TIP3 H220855 1.348 5.157 0.373 0.2119 -0.5959 -0.7223 49986TIP3 OH220856 2.070 5.593 12.389 -0.9000 0.1149 -0.0497 49986TIP3 H120857 2.153 5.622 12.351 0.6168 0.2085 3.0994 49986TIP3 H220858 2.020 5.674 12.399 -0.4453 0.3723 0.1692 49987TIP3 OH220859 0.653 5.244 10.337 0.3634 -0.3883 0.1570 49987TIP3 H120860 0.651 5.154 10.367 -0.8065 -0.9935 -1.5708 49987TIP3 H220861 0.728 5.248 10.277 0.5367 -0.1488 0.3868 49988TIP3 OH220862 2.372 0.341 10.064 0.0125 0.2420 -0.3729 49988TIP3 H120863 2.454 0.359 10.110 0.4413 0.2610 -1.1216 49988TIP3 H220864 2.331 0.427 10.054 0.2718 0.3361 -0.6601 49989TIP3 OH220865 10.654 8.307 12.341 0.0116 0.2107 -0.8069 49989TIP3 H120866 10.633 8.222 12.303 -0.7832 -0.1111 0.3275 49989TIP3 H220867 10.569 8.343 12.367 0.6062 -0.0628 1.6836 49990TIP3 OH220868 1.637 4.253 12.699 0.7159 0.3739 0.5579 49990TIP3 H120869 1.647 4.171 12.747 3.5380 1.0577 1.3076 49990TIP3 H220870 1.588 4.228 12.620 0.5004 -1.7841 1.2973 49991TIP3 OH220871 5.374 2.300 3.865 0.4788 -0.3608 -0.3119 49991TIP3 H120872 5.355 2.297 3.772 0.2401 -0.0416 -0.2756 49991TIP3 H220873 5.416 2.216 3.884 -0.5562 -0.9349 -0.4733 49992TIP3 OH220874 8.335 2.691 13.876 0.0278 0.1249 0.0583 49992TIP3 H120875 8.256 2.714 13.925 -1.4272 -1.7511 -1.2543 49992TIP3 H220876 8.326 2.597 13.860 3.0688 -0.3562 0.7428 49993TIP3 OH220877 5.729 6.722 10.442 -0.2904 0.6435 0.1999 49993TIP3 H120878 5.754 6.676 10.523 0.2268 -0.8880 -0.7838 49993TIP3 H220879 5.803 6.708 10.383 -2.1514 -1.5243 -1.7980 49994TIP3 OH220880 7.785 1.859 14.194 -0.4350 -0.1698 -1.0139 49994TIP3 H120881 7.857 1.900 14.241 -1.0413 -2.2153 1.9656 49994TIP3 H220882 7.722 1.930 14.180 0.3641 0.7758 0.0806 49995TIP3 OH220883 10.186 10.910 12.122 -1.3834 -0.6365 0.2966 49995TIP3 H120884 10.113 10.867 12.166 -1.5666 0.0810 0.6970 49995TIP3 H220885 10.235 10.952 12.192 -1.5625 0.3410 -0.1527 49996TIP3 OH220886 6.367 8.268 10.998 0.2752 -0.3199 -0.0007 49996TIP3 H120887 6.450 8.299 10.962 -0.0720 1.3414 0.5690 49996TIP3 H220888 6.355 8.318 11.078 -0.1142 -2.2809 1.2510 49997TIP3 OH220889 3.283 1.696 10.092 0.4151 0.4608 -0.1382 49997TIP3 H120890 3.205 1.669 10.043 -0.2658 2.2476 -0.1169 49997TIP3 H220891 3.255 1.692 10.184 0.4986 0.6638 -0.1050 49998TIP3 OH220892 6.693 7.230 5.087 1.0648 -0.0173 0.2720 49998TIP3 H120893 6.716 7.322 5.093 2.3038 -0.3237 0.6330 49998TIP3 H220894 6.777 7.184 5.091 0.3964 -1.2196 1.6939 49999TIP3 OH220895 4.693 10.524 1.372 0.0164 -0.7751 0.6457 49999TIP3 H120896 4.776 10.482 1.351 1.2494 2.1448 -0.9232 49999TIP3 H220897 4.691 10.528 1.467 1.8151 -0.7439 0.7185 50000TIP3 OH220898 0.834 1.786 4.977 0.2722 0.0094 -0.4586 50000TIP3 H120899 0.795 1.828 5.054 -1.6638 -1.8236 -0.3749 50000TIP3 H220900 0.776 1.808 4.905 0.5773 -0.5303 -0.8775 50001TIP3 OH220901 2.914 0.096 14.764 0.4351 0.0596 -0.8816 50001TIP3 H120902 2.857 0.119 14.690 -0.4634 0.2719 -0.1441 50001TIP3 H220903 2.984 0.045 14.724 -0.0592 0.1139 -1.8793 50002TIP3 OH220904 3.597 2.595 14.176 0.2510 -0.0731 0.3991 50002TIP3 H120905 3.606 2.555 14.262 -0.7949 -0.3304 0.4064 50002TIP3 H220906 3.572 2.685 14.194 1.4359 0.2777 0.3671 50003TIP3 OH220907 2.638 6.840 13.684 -0.1183 0.5713 -0.4792 50003TIP3 H120908 2.636 6.884 13.769 -1.3664 -0.6689 0.1641 50003TIP3 H220909 2.658 6.910 13.621 2.8935 1.1910 0.9934 50004TIP3 OH220910 1.568 6.861 0.425 0.3134 0.3906 -0.5066 50004TIP3 H120911 1.559 6.950 0.459 0.3855 -0.2764 1.3473 50004TIP3 H220912 1.651 6.862 0.378 -0.1555 1.5354 -1.3832 50005TIP3 OH220913 2.238 9.558 3.626 0.0390 0.3316 -0.0336 50005TIP3 H120914 2.269 9.592 3.710 -1.6616 -0.4962 0.9732 50005TIP3 H220915 2.143 9.568 3.628 -0.2147 -1.3234 -1.1087 50006TIP3 OH220916 8.407 4.630 2.568 0.2632 -0.8877 0.1353 50006TIP3 H120917 8.484 4.686 2.555 0.5414 -0.9729 1.3491 50006TIP3 H220918 8.439 4.542 2.549 -0.1492 -0.6854 -1.6735 50007TIP3 OH220919 0.203 9.310 1.066 -0.1761 0.0326 0.2152 50007TIP3 H120920 0.142 9.358 1.010 -0.7615 -0.2663 0.5844 50007TIP3 H220921 0.154 9.295 1.147 0.1179 -0.8909 0.2263 50008TIP3 OH220922 7.492 4.046 11.207 -0.0799 0.1416 0.4905 50008TIP3 H120923 7.494 3.998 11.290 -1.1201 -1.3518 -0.2960 50008TIP3 H220924 7.398 4.060 11.190 0.1441 0.9917 -0.1322 50009TIP3 OH220925 9.089 11.587 4.624 0.1670 0.5128 0.3701 50009TIP3 H120926 9.031 11.616 4.554 -0.1131 0.1128 0.4260 50009TIP3 H220927 9.031 11.578 4.700 0.3228 0.2102 0.4555 50010TIP3 OH220928 10.413 11.409 10.093 0.1492 -0.0286 0.1574 50010TIP3 H120929 10.332 11.457 10.109 1.3059 2.0340 0.2941 50010TIP3 H220930 10.435 11.370 10.177 -0.0756 0.4594 0.4505 50011TIP3 OH220931 10.996 10.039 12.553 -0.2140 -0.1033 0.1454 50011TIP3 H120932 11.061 10.092 12.599 -0.4965 0.0128 0.4068 50011TIP3 H220933 10.983 9.962 12.608 -0.7120 0.1377 0.3684 50012TIP3 OH220934 7.356 1.726 2.726 -0.5052 -0.4419 0.1463 50012TIP3 H120935 7.341 1.743 2.819 -0.1514 -1.0016 0.3118 50012TIP3 H220936 7.311 1.798 2.681 0.2259 0.4438 0.7818 50013TIP3 OH220937 8.737 0.790 1.445 -0.0167 -0.2069 -0.3431 50013TIP3 H120938 8.670 0.841 1.399 1.3164 1.5116 -0.4990 50013TIP3 H220939 8.820 0.829 1.416 1.0171 -1.7756 0.4136 50014TIP3 OH220940 3.508 10.127 1.367 -0.0105 -0.6918 0.0922 50014TIP3 H120941 3.468 10.179 1.437 -0.1273 0.3432 -0.7128 50014TIP3 H220942 3.440 10.121 1.300 1.0726 1.0088 -1.2527 50015TIP3 OH220943 0.546 1.839 14.229 -0.3034 0.1415 -0.5997 50015TIP3 H120944 0.492 1.907 14.188 0.3323 1.6136 0.8470 50015TIP3 H220945 0.546 1.863 14.322 0.9852 -1.1473 -0.2411 50016TIP3 OH220946 0.416 6.392 10.192 -0.2633 -0.4450 0.0556 50016TIP3 H120947 0.423 6.300 10.166 -1.1001 -0.6119 0.3805 50016TIP3 H220948 0.324 6.403 10.216 -0.0298 0.3136 0.6457 50017TIP3 OH220949 7.207 10.075 15.048 0.1182 0.1795 -0.3293 50017TIP3 H120950 7.121 10.055 15.085 1.1499 0.0033 2.1729 50017TIP3 H220951 7.224 10.166 15.075 0.5699 0.3569 -1.1639 50018TIP3 OH220952 3.837 10.054 6.210 -0.3435 0.1281 0.5003 50018TIP3 H120953 3.888 10.011 6.279 1.6433 1.6189 0.0491 50018TIP3 H220954 3.875 10.022 6.128 0.4878 1.8611 0.1574 50019TIP3 OH220955 7.637 10.631 9.875 -0.4337 -0.2899 -0.2939 50019TIP3 H120956 7.584 10.573 9.819 -0.0983 -0.0867 -0.8368 50019TIP3 H220957 7.727 10.609 9.852 -0.2625 -0.9600 0.9603 50020TIP3 OH220958 8.115 0.422 11.296 -0.2922 -0.7128 -0.4034 50020TIP3 H120959 8.115 0.439 11.390 0.1505 1.0833 -0.7048 50020TIP3 H220960 8.023 0.429 11.270 -0.2138 0.6284 -0.3882 50021TIP3 OH220961 2.424 5.340 13.196 -0.6143 0.2556 0.4368 50021TIP3 H120962 2.486 5.381 13.136 -0.7531 0.0026 0.1172 50021TIP3 H220963 2.348 5.397 13.196 0.6854 2.1917 3.0848 50022TIP3 OH220964 1.493 7.540 4.315 -0.0068 0.6336 -0.0671 50022TIP3 H120965 1.505 7.450 4.346 -1.2175 0.6338 0.4778 50022TIP3 H220966 1.578 7.564 4.278 0.4263 -0.6292 0.0351 50023TIP3 OH220967 10.913 10.532 0.952 0.4882 -0.2352 -0.0634 50023TIP3 H120968 10.888 10.577 1.033 -0.5234 1.7844 -1.4081 50023TIP3 H220969 10.852 10.459 0.944 -1.2056 1.1633 -0.3346 50024TIP3 OH220970 1.728 8.719 2.840 -0.2588 0.9654 0.3041 50024TIP3 H120971 1.769 8.636 2.862 -0.6144 1.0594 1.3704 50024TIP3 H220972 1.635 8.700 2.836 -0.4044 1.4150 1.1562 50025TIP3 OH220973 2.367 11.183 3.928 0.7889 0.1332 0.6566 50025TIP3 H120974 2.457 11.203 3.953 1.0928 -1.2919 0.8327 50025TIP3 H220975 2.337 11.122 3.996 -0.4344 0.8448 0.7872 50026TIP3 OH220976 10.752 8.473 3.272 0.4702 0.3903 -0.4911 50026TIP3 H120977 10.721 8.456 3.183 -0.3244 0.9801 -0.3395 50026TIP3 H220978 10.811 8.548 3.263 -2.1368 2.6595 -0.1477 50027TIP3 OH220979 2.568 9.156 15.155 -0.8327 -0.3075 -0.3155 50027TIP3 H120980 2.527 9.094 15.215 1.0002 -0.9373 0.3274 50027TIP3 H220981 2.601 9.102 15.083 1.4160 -0.2278 0.5995 50028TIP3 OH220982 6.221 11.473 12.559 0.0165 0.3442 0.2330 50028TIP3 H120983 6.229 11.554 12.610 -0.6177 0.2740 0.4527 50028TIP3 H220984 6.231 11.502 12.468 2.1608 0.3340 0.4054 50029TIP3 OH220985 1.180 8.094 14.434 -0.0664 -0.0046 -0.4798 50029TIP3 H120986 1.090 8.096 14.468 -0.1398 0.0536 -0.6786 50029TIP3 H220987 1.231 8.136 14.503 -0.3363 0.8606 -0.7854 50030TIP3 OH220988 10.705 10.262 10.718 -0.3288 -0.0009 -0.5334 50030TIP3 H120989 10.773 10.213 10.765 -0.8446 -0.8429 -0.6409 50030TIP3 H220990 10.752 10.316 10.656 0.3373 0.6446 0.4973 50031TIP3 OH220991 4.744 3.585 13.725 -0.2275 0.3771 -0.1210 50031TIP3 H120992 4.794 3.527 13.783 1.2071 1.5560 -0.1255 50031TIP3 H220993 4.716 3.656 13.782 0.8937 1.3692 -0.7747 50032TIP3 OH220994 6.718 1.786 11.677 -0.3966 0.0861 0.3807 50032TIP3 H120995 6.812 1.793 11.696 -0.0468 -0.6062 -0.9472 50032TIP3 H220996 6.707 1.830 11.593 -1.2290 -0.0687 0.3969 50033TIP3 OH220997 8.954 11.776 11.199 -0.7479 -0.0783 0.2777 50033TIP3 H120998 8.885 11.721 11.162 -0.2506 -0.7509 0.3222 50033TIP3 H220999 8.946 11.859 11.153 -2.2928 0.2466 1.0477 50034TIP3 OH221000 8.159 8.778 3.216 -0.2573 0.0902 0.0069 50034TIP3 H121001 8.117 8.711 3.270 -1.9604 0.7284 -0.4542 50034TIP3 H221002 8.252 8.755 3.217 -0.5047 -1.0154 1.6124 50035TIP3 OH221003 0.473 9.580 14.154 0.3957 -0.6600 0.3375 50035TIP3 H121004 0.553 9.617 14.192 1.0998 -0.9979 -0.7479 50035TIP3 H221005 0.463 9.626 14.070 -0.3593 -0.8704 0.3019 50036TIP3 OH221006 3.430 4.704 13.299 0.7123 -0.1920 0.1627 50036TIP3 H121007 3.499 4.706 13.232 -0.2081 -1.8496 -0.9036 50036TIP3 H221008 3.389 4.618 13.289 -2.6554 1.3262 -0.3950 50037TIP3 OH221009 2.391 11.369 10.345 1.0368 -0.2812 -0.3059 50037TIP3 H121010 2.296 11.378 10.349 0.9851 -1.1372 1.4737 50037TIP3 H221011 2.411 11.372 10.252 -0.7747 -0.4524 -0.7511 50038TIP3 OH221012 4.240 2.534 5.049 -0.1713 0.4380 -0.4574 50038TIP3 H121013 4.267 2.442 5.050 0.7389 0.7026 -0.0086 50038TIP3 H221014 4.286 2.572 4.974 -0.8193 0.4572 -0.8549 50039TIP3 OH221015 7.648 0.270 12.639 0.0640 -0.1020 0.0390 50039TIP3 H121016 7.684 0.194 12.593 0.4379 -0.8293 1.4677 50039TIP3 H221017 7.714 0.292 12.704 -1.6076 -0.9156 2.1226 50040TIP3 OH221018 2.253 9.570 0.219 -0.0876 0.0985 0.6128 50040TIP3 H121019 2.246 9.503 0.286 -0.6071 -0.5217 -0.0410 50040TIP3 H221020 2.202 9.644 0.253 0.1492 0.0143 1.1542 50041TIP3 OH221021 4.690 4.854 13.361 0.1058 -0.0609 0.4119 50041TIP3 H121022 4.772 4.897 13.385 -0.0737 1.1231 -0.9308 50041TIP3 H221023 4.681 4.871 13.267 -0.6165 -2.0225 0.0767 50042TIP3 OH221024 4.255 11.559 1.321 -0.0803 0.0976 0.1931 50042TIP3 H121025 4.224 11.479 1.279 -0.9802 0.5019 0.0753 50042TIP3 H221026 4.234 11.548 1.413 -1.1852 0.6444 0.0178 50043TIP3 OH221027 11.194 6.354 0.142 0.2313 -0.2694 -0.3535 50043TIP3 H121028 11.284 6.384 0.129 0.6750 -1.4340 -0.1227 50043TIP3 H221029 11.189 6.334 0.235 0.2146 -1.6457 -0.6278 50044TIP3 OH221030 10.044 2.113 9.030 0.2371 0.2615 0.1150 50044TIP3 H121031 10.008 2.197 9.060 -0.6065 -0.6991 1.9415 50044TIP3 H221032 10.119 2.098 9.087 -0.2215 -0.6751 0.4992 50045TIP3 OH221033 1.078 2.807 4.104 -0.5503 0.2801 0.4823 50045TIP3 H121034 0.984 2.817 4.093 -0.5065 -0.2858 -0.5129 50045TIP3 H221035 1.115 2.887 4.066 -0.5902 0.0567 -0.0391 50046TIP3 OH221036 7.432 6.002 0.645 -0.8500 -0.1517 -0.2186 50046TIP3 H121037 7.380 5.943 0.591 -3.8556 0.3187 1.9070 50046TIP3 H221038 7.369 6.066 0.678 1.2112 0.8438 2.1047 50047TIP3 OH221039 0.415 11.643 10.661 0.4963 0.0792 0.0691 50047TIP3 H121040 0.477 11.623 10.591 -2.2968 -0.0114 -2.5989 50047TIP3 H221041 0.467 11.688 10.728 3.0206 2.0079 -2.9317 50048TIP3 OH221042 1.326 8.139 11.572 0.0957 -0.0872 -0.4655 50048TIP3 H121043 1.379 8.200 11.522 1.2295 -1.0031 -0.4105 50048TIP3 H221044 1.285 8.193 11.640 0.6441 0.6929 -0.7476 50049TIP3 OH221045 4.938 11.811 13.617 0.4646 0.4493 0.2962 50049TIP3 H121046 4.922 11.901 13.644 -2.7238 -0.1235 0.6440 50049TIP3 H221047 4.926 11.759 13.696 1.5167 -0.3775 -0.0605 50050TIP3 OH221048 11.797 8.307 3.928 0.3509 0.1491 -0.1337 50050TIP3 H121049 11.774 8.400 3.934 0.2273 0.1299 -0.3257 50050TIP3 H221050 11.716 8.263 3.902 0.3302 -0.0528 0.2582 50051TIP3 OH221051 11.246 8.784 3.717 -0.4699 -0.4360 0.0796 50051TIP3 H121052 11.191 8.834 3.777 0.0786 1.0155 -0.5897 50051TIP3 H221053 11.290 8.719 3.772 -0.3159 0.5805 1.1788 50052TIP3 OH221054 4.106 0.142 10.342 -0.2560 0.0378 -0.0177 50052TIP3 H121055 4.053 0.218 10.368 0.5415 2.0203 -3.5714 50052TIP3 H221056 4.045 0.086 10.294 0.1460 0.9222 -1.6322 50053TIP3 OH221057 11.300 3.953 0.159 -0.3519 0.2910 0.5318 50053TIP3 H121058 11.347 3.870 0.167 -1.4459 -0.4322 -0.3320 50053TIP3 H221059 11.215 3.937 0.200 -0.1843 1.3316 1.3307 50054TIP3 OH221060 2.870 9.585 13.137 0.5315 0.3145 0.5487 50054TIP3 H121061 2.962 9.574 13.116 -0.1087 -0.2306 -2.4107 50054TIP3 H221062 2.858 9.680 13.142 0.8798 0.4873 -1.2675 50055TIP3 OH221063 8.702 2.772 3.547 0.9953 -0.1408 -0.0836 50055TIP3 H121064 8.646 2.844 3.517 -0.4033 -1.4333 -0.7007 50055TIP3 H221065 8.783 2.782 3.497 0.1706 0.0264 -1.4461 50056TIP3 OH221066 8.968 6.176 4.021 0.1397 0.3009 -0.3223 50056TIP3 H121067 9.063 6.164 4.022 0.0180 -0.7601 -0.8937 50056TIP3 H221068 8.933 6.093 3.989 -0.9670 0.8165 -0.4907 50057TIP3 OH221069 11.086 3.897 2.491 0.1299 0.4073 -0.3115 50057TIP3 H121070 10.996 3.922 2.511 -0.2016 -0.3269 -0.8262 50057TIP3 H221071 11.083 3.866 2.400 0.4957 -1.4649 0.2726 50058TIP3 OH221072 8.057 10.515 11.052 0.2743 0.3489 0.3238 50058TIP3 H121073 8.091 10.429 11.029 0.0458 0.3934 -0.2101 50058TIP3 H221074 7.962 10.502 11.058 -0.0867 1.0765 -2.3414 50059TIP3 OH221075 7.849 4.674 0.650 0.6719 -0.0127 0.6537 50059TIP3 H121076 7.894 4.667 0.566 0.1308 -1.9937 0.4834 50059TIP3 H221077 7.780 4.738 0.634 1.6334 0.9290 0.1137 50060TIP3 OH221078 0.727 9.633 13.043 -0.7622 0.4796 0.6064 50060TIP3 H121079 0.770 9.565 13.095 -0.2452 -0.5389 -1.0637 50060TIP3 H221080 0.646 9.592 13.011 -0.1419 0.3920 -0.9334 50061TIP3 OH221081 6.886 11.481 9.159 0.2151 0.0703 -0.8040 50061TIP3 H121082 6.955 11.459 9.097 0.0995 -2.9919 -0.0134 50061TIP3 H221083 6.888 11.409 9.223 -1.3409 1.7578 1.2832 50062TIP3 OH221084 11.381 9.526 5.136 -0.2477 -1.4753 0.0779 50062TIP3 H121085 11.375 9.452 5.197 0.6762 -1.5537 0.0913 50062TIP3 H221086 11.475 9.537 5.121 -0.2842 0.3345 0.8545 50063TIP3 OH221087 10.202 8.369 3.298 -0.2087 0.1853 0.5431 50063TIP3 H121088 10.185 8.449 3.247 1.0492 -0.3401 -0.7700 50063TIP3 H221089 10.263 8.396 3.366 -1.0501 0.6671 1.1196 50064TIP3 OH221090 0.878 11.538 10.256 0.2027 -0.5226 0.5436 50064TIP3 H121091 0.943 11.534 10.186 1.2658 3.0847 1.1023 50064TIP3 H221092 0.804 11.584 10.218 0.3453 0.4777 1.4162 50065TIP3 OH221093 6.985 11.446 9.437 -0.1824 0.0305 0.0268 50065TIP3 H121094 7.053 11.379 9.429 -1.1254 -0.8986 -0.6226 50065TIP3 H221095 6.903 11.395 9.443 -0.7237 1.0661 2.1877 50066TIP3 OH221096 9.023 10.172 9.660 0.3651 0.2056 -0.0765 50066TIP3 H121097 9.058 10.132 9.580 1.3216 -0.1936 0.5219 50066TIP3 H221098 9.094 10.228 9.691 -0.7009 1.8934 -0.5404 50067TIP3 OH221099 1.299 10.695 5.988 0.2019 0.4185 0.0737 50067TIP3 H121100 1.341 10.721 6.070 0.6082 2.7694 -0.8231 50067TIP3 H221101 1.219 10.748 5.984 0.4217 0.6603 -1.2715 50068TIP3 OH221102 1.348 9.908 10.858 0.6376 -0.0490 0.3459 50068TIP3 H121103 1.291 9.954 10.796 1.2136 -0.6301 -0.6410 50068TIP3 H221104 1.325 9.945 10.943 -0.7801 0.1688 -0.0975 50069TIP3 OH221105 6.798 1.373 10.570 -0.4077 0.5717 -0.2953 50069TIP3 H121106 6.884 1.341 10.543 -0.4701 -0.1168 0.2806 50069TIP3 H221107 6.771 1.312 10.638 -0.0230 2.5024 1.7156 50070TIP3 OH221108 11.559 9.527 4.366 0.2067 -0.3283 0.1526 50070TIP3 H121109 11.600 9.445 4.393 1.5356 0.3845 0.3788 50070TIP3 H221110 11.601 9.549 4.284 0.5797 0.6151 0.5792 50071TIP3 OH221111 9.861 10.350 11.635 -0.4163 -0.0786 -0.2149 50071TIP3 H121112 9.889 10.311 11.552 1.1066 0.3405 0.0698 50071TIP3 H221113 9.933 10.408 11.660 -2.2598 2.4785 -0.3160 50072TIP3 OH221114 10.003 10.566 14.263 -0.0080 0.3423 -0.0395 50072TIP3 H121115 10.051 10.616 14.197 0.1839 -0.9603 -0.9169 50072TIP3 H221116 10.070 10.533 14.322 0.3167 -1.9062 -1.5548 50073TIP3 OH221117 5.910 11.011 3.932 0.1219 0.2583 -0.2919 50073TIP3 H121118 5.938 11.021 3.841 -1.7152 -1.6142 -1.1487 50073TIP3 H221119 5.977 10.955 3.972 -0.1436 -0.6953 -1.1312 50074TIP3 OH221120 6.443 5.172 15.026 0.3078 0.0613 0.6407 50074TIP3 H121121 6.451 5.110 14.954 -1.0740 -0.4772 0.9237 50074TIP3 H221122 6.436 5.118 15.104 0.2440 0.6001 1.0187 50075TIP3 OH221123 11.172 8.505 2.514 -0.5412 -0.1685 -0.1737 50075TIP3 H121124 11.233 8.478 2.582 -0.1028 0.8215 -0.1493 50075TIP3 H221125 11.141 8.591 2.543 -1.7078 -0.5075 -0.3463 50076TIP3 OH221126 3.599 7.692 14.046 0.5253 0.4097 0.3569 50076TIP3 H121127 3.600 7.606 14.089 -0.9638 -1.3013 -2.6839 50076TIP3 H221128 3.681 7.694 13.996 -0.3796 -0.2747 -1.2393 50077TIP3 OH221129 3.632 3.873 12.354 -0.1180 -0.9461 0.2197 50077TIP3 H121130 3.614 3.948 12.412 -0.8635 -0.1125 -1.0349 50077TIP3 H221131 3.682 3.812 12.408 1.9704 1.1594 0.8608 50078TIP3 OH221132 11.169 10.889 2.614 -0.1200 -0.0344 -0.2607 50078TIP3 H121133 11.234 10.883 2.544 -0.8473 1.6715 -1.1382 50078TIP3 H221134 11.085 10.879 2.568 -0.5800 0.5206 0.4409 50079TIP3 OH221135 3.450 11.859 14.736 -0.1914 0.7890 -0.0238 50079TIP3 H121136 3.541 11.867 14.708 -0.8433 0.2523 -2.4910 50079TIP3 H221137 3.423 11.772 14.707 -1.5267 0.9865 0.5480 50080TIP3 OH221138 7.167 6.865 13.500 -0.2750 -0.5203 0.0546 50080TIP3 H121139 7.093 6.816 13.462 -0.3203 -1.5075 1.3433 50080TIP3 H221140 7.137 6.889 13.588 1.6052 -2.7080 1.4124 50081TIP3 OH221141 4.352 10.194 2.063 -0.5498 0.3148 0.3608 50081TIP3 H121142 4.331 10.235 1.980 0.2512 0.2208 0.1056 50081TIP3 H221143 4.292 10.234 2.126 1.4770 3.3933 0.5239 50082TIP3 OH221144 11.539 4.118 5.152 0.1964 -0.6254 0.0534 50082TIP3 H121145 11.554 4.176 5.078 0.3321 -1.1267 -0.3168 50082TIP3 H221146 11.483 4.048 5.117 -0.4721 -0.3967 0.6472 50083TIP3 OH221147 7.033 4.262 10.681 -0.1327 0.4369 0.6505 50083TIP3 H121148 7.015 4.185 10.734 2.2947 -0.4554 0.2957 50083TIP3 H221149 7.093 4.232 10.613 0.8798 2.6137 0.4798 50084TIP3 OH221150 11.039 5.288 0.106 0.0636 -0.2660 -0.1556 50084TIP3 H121151 11.110 5.240 0.149 0.3202 -0.4584 -0.7799 50084TIP3 H221152 11.070 5.379 0.103 0.5650 -0.4525 -0.9773 50085TIP3 OH221153 3.485 8.496 4.025 0.4088 -0.2505 0.5217 50085TIP3 H121154 3.576 8.468 4.011 0.6080 1.4057 -2.3630 50085TIP3 H221155 3.491 8.592 4.030 -1.2247 -0.0267 -0.8786 50086TIP3 OH221156 3.296 11.357 10.583 -0.5418 -0.1750 0.3150 50086TIP3 H121157 3.218 11.302 10.571 0.4008 -1.7649 1.1197 50086TIP3 H221158 3.288 11.391 10.672 -0.2032 -0.5658 0.4995 50087TIP3 OH221159 9.123 9.435 3.378 0.1972 -0.0882 0.4665 50087TIP3 H121160 9.042 9.385 3.385 -1.1462 2.0219 0.5926 50087TIP3 H221161 9.109 9.495 3.305 1.6675 0.3013 0.4634 50088TIP3 OH221162 11.572 7.645 1.326 -0.4502 -0.4918 -0.8139 50088TIP3 H121163 11.493 7.591 1.336 -0.1538 -0.8348 -0.2656 50088TIP3 H221164 11.620 7.603 1.254 -1.0636 0.0975 -1.5898 50089TIP3 OH221165 11.900 1.049 0.397 0.5259 0.0527 -0.3130 50089TIP3 H121166 11.858 1.018 0.477 1.7286 -0.2714 0.2198 50089TIP3 H221167 11.844 1.018 0.326 0.7838 -1.8898 0.2803 50090TIP3 OH221168 8.019 3.662 1.220 0.2610 0.7789 -0.4902 50090TIP3 H121169 8.020 3.690 1.129 -0.1699 0.5859 -0.5588 50090TIP3 H221170 7.995 3.569 1.216 1.0798 0.5476 -0.2316 50091TIP3 OH221171 0.951 5.884 15.341 0.6241 0.5085 -0.0657 50091TIP3 H121172 0.957 5.808 15.283 1.0884 0.6948 -0.2632 50091TIP3 H221173 1.031 5.934 15.324 -0.0602 1.4729 -0.5350 50092TIP3 OH221174 7.081 0.623 0.597 -0.2664 0.2519 0.1208 50092TIP3 H121175 7.106 0.550 0.653 -1.5534 -0.2229 0.1054 50092TIP3 H221176 6.985 0.622 0.597 -0.4515 -1.1433 -3.7618 50093TIP3 OH221177 8.378 0.533 1.867 -0.2920 -0.1680 -0.2582 50093TIP3 H121178 8.436 0.564 1.798 0.6875 -2.1907 -0.4445 50093TIP3 H221179 8.298 0.507 1.822 -1.1558 2.0234 -0.0864 50094TIP3 OH221180 8.483 7.124 13.413 0.1792 0.3840 -0.2382 50094TIP3 H121181 8.497 7.165 13.328 0.1284 2.1999 0.5803 50094TIP3 H221182 8.390 7.100 13.413 0.6793 -1.7458 -1.5368 50095TIP3 OH221183 11.191 11.878 2.718 0.6521 -0.2771 0.0287 50095TIP3 H121184 11.159 11.937 2.787 0.2320 -0.5394 0.0574 50095TIP3 H221185 11.255 11.823 2.763 1.9230 0.9020 -0.2438 50096TIP3 OH221186 5.243 2.641 11.036 -0.0324 0.1165 0.5035 50096TIP3 H121187 5.315 2.658 11.096 1.2458 -0.7758 -0.7248 50096TIP3 H221188 5.186 2.579 11.083 0.7277 -0.2485 0.9542 50097TIP3 OH221189 11.236 9.843 11.051 -0.4068 -0.0212 0.0240 50097TIP3 H121190 11.177 9.895 10.997 -0.8389 -0.6693 -0.1487 50097TIP3 H221191 11.252 9.897 11.128 -2.3999 -0.3872 0.7642 50098TIP3 OH221192 3.233 9.254 3.188 -0.5213 -0.7227 0.7199 50098TIP3 H121193 3.256 9.242 3.096 -0.1824 -1.3785 0.8818 50098TIP3 H221194 3.186 9.338 3.191 0.2450 -0.2553 0.0917 50099TIP3 OH221195 5.072 10.354 2.677 0.1989 -0.5150 -0.0989 50099TIP3 H121196 5.141 10.288 2.675 -0.6325 -1.4119 -2.4039 50099TIP3 H221197 5.042 10.361 2.586 -2.6080 -0.0220 0.7587 50100TIP3 OH221198 5.867 0.319 12.483 0.7622 -0.0731 -0.1756 50100TIP3 H121199 5.907 0.403 12.460 0.0454 0.7872 1.5522 50100TIP3 H221200 5.777 0.326 12.450 -0.2401 1.1251 2.5089 50101TIP3 OH221201 10.511 6.483 1.282 -0.3708 0.0387 -0.2029 50101TIP3 H121202 10.599 6.481 1.244 -0.8949 -0.6729 -1.4317 50101TIP3 H221203 10.522 6.448 1.370 0.5291 -0.3497 -0.4579 50102TIP3 OH221204 0.686 5.746 15.391 0.2321 0.6998 -0.2020 50102TIP3 H121205 0.669 5.751 15.297 -0.7197 -0.9270 -0.1545 50102TIP3 H221206 0.769 5.791 15.403 1.1308 -0.3582 -2.0474 50103TIP3 OH221207 1.415 5.687 1.627 0.2885 0.5313 -0.0353 50103TIP3 H121208 1.340 5.742 1.601 0.2900 0.4699 -0.1724 50103TIP3 H221209 1.455 5.661 1.544 -2.4794 -3.5951 -0.3906 50104TIP3 OH221210 5.693 1.866 14.853 -0.0099 0.6105 -0.4510 50104TIP3 H121211 5.683 1.960 14.844 3.0723 0.9889 -0.9815 50104TIP3 H221212 5.708 1.835 14.763 1.3753 -0.0028 -0.0248 50105TIP3 OH221213 5.544 7.003 12.808 -0.6586 -0.3050 -0.4046 50105TIP3 H121214 5.515 6.992 12.718 2.4614 -2.2235 -1.3367 50105TIP3 H221215 5.617 7.066 12.802 0.9782 -2.0332 0.3371 50106TIP3 OH221216 10.354 7.083 12.856 -0.4002 0.4067 -0.0462 50106TIP3 H121217 10.294 7.156 12.847 0.2733 0.9909 0.1293 50106TIP3 H221218 10.438 7.116 12.823 0.3699 0.3241 1.7128 50107TIP3 OH221219 5.153 7.345 0.923 -0.3473 -0.3118 -0.0430 50107TIP3 H121220 5.090 7.349 0.852 -1.8932 -0.5425 1.2672 50107TIP3 H221221 5.176 7.252 0.929 -1.0273 -0.4509 0.4384 50108TIP3 OH221222 3.360 5.808 14.853 -0.6462 0.4219 -0.5721 50108TIP3 H121223 3.392 5.743 14.791 0.1949 0.5239 -0.2502 50108TIP3 H221224 3.408 5.888 14.830 -1.2958 0.8007 -0.6359 50109TIP3 OH221225 3.088 3.708 13.091 -0.1131 0.1920 -0.0887 50109TIP3 H121226 3.044 3.748 13.166 2.8944 -1.1635 2.6902 50109TIP3 H221227 3.135 3.781 13.049 1.1477 0.5176 1.7464 50110TIP3 OH221228 7.873 2.250 12.820 -0.2664 0.1123 -0.1480 50110TIP3 H121229 7.838 2.326 12.867 0.8810 -0.0752 1.0527 50110TIP3 H221230 7.955 2.281 12.782 -0.8540 0.0670 -1.4986 50111TIP3 OH221231 9.317 4.262 0.633 -0.5365 -0.1915 -0.8677 50111TIP3 H121232 9.342 4.194 0.570 0.2683 -0.3431 -0.4090 50111TIP3 H221233 9.394 4.270 0.690 -0.1979 1.8404 -1.5322 50112TIP3 OH221234 4.068 10.231 2.830 -0.0021 0.4617 -0.2207 50112TIP3 H121235 4.131 10.251 2.900 1.1677 -0.8238 -0.8405 50112TIP3 H221236 3.990 10.200 2.876 1.1740 -1.5468 0.5693 50113TIP3 OH221237 0.483 1.108 11.760 0.2104 0.2102 0.8972 50113TIP3 H121238 0.545 1.083 11.828 0.4852 2.1668 1.4057 50113TIP3 H221239 0.416 1.039 11.763 0.4307 0.0319 2.8502 50114TIP3 OH221240 7.234 4.524 2.851 -0.0706 -0.1597 -0.1348 50114TIP3 H121241 7.207 4.607 2.811 -0.6150 -0.7958 -1.1257 50114TIP3 H221242 7.158 4.467 2.840 -0.6918 -0.0483 2.8495 50115TIP3 OH221243 6.299 10.284 3.176 0.2359 -0.4144 0.1977 50115TIP3 H121244 6.327 10.208 3.227 0.9344 -0.8085 -0.7565 50115TIP3 H221245 6.216 10.256 3.136 1.2533 -1.2928 -1.4172 50116TIP3 OH221246 2.460 9.496 3.513 -0.1433 0.0688 -0.3411 50116TIP3 H121247 2.530 9.561 3.525 0.2343 -0.5465 0.9972 50116TIP3 H221248 2.380 9.544 3.534 0.1591 0.0622 0.9225 50117TIP3 OH221249 11.231 5.281 2.712 -0.0508 -0.4045 -0.4140 50117TIP3 H121250 11.136 5.287 2.700 -0.1524 -0.5415 0.2945 50117TIP3 H221251 11.267 5.334 2.640 -0.6711 -0.0305 -0.4600 50118TIP3 OH221252 11.469 3.993 2.322 -0.2280 -0.4248 0.5766 50118TIP3 H121253 11.542 4.044 2.287 0.2956 -1.2061 0.5011 50118TIP3 H221254 11.420 3.965 2.245 0.0610 -0.8826 0.5606 50119TIP3 OH221255 10.864 5.869 2.484 -0.8006 0.3594 -0.1136 50119TIP3 H121256 10.847 5.828 2.569 -0.8234 1.1754 0.2870 50119TIP3 H221257 10.951 5.838 2.459 0.0193 1.5545 1.1051 50120TIP3 OH221258 2.026 9.561 4.544 0.5644 0.3920 0.4971 50120TIP3 H121259 2.118 9.560 4.517 0.0930 -0.3152 -1.1817 50120TIP3 H221260 1.988 9.484 4.502 -0.7401 0.4910 1.4426 50121TIP3 OH221261 5.246 11.802 13.965 -0.4801 0.1236 0.2176 50121TIP3 H121262 5.200 11.720 13.978 0.3793 -0.6148 -1.1864 50121TIP3 H221263 5.179 11.863 13.933 -1.2338 0.1584 1.7726 50122TIP3 OH221264 1.347 5.553 14.852 0.0785 0.1184 -0.3422 50122TIP3 H121265 1.384 5.519 14.933 -1.7476 -0.0829 0.4751 50122TIP3 H221266 1.381 5.642 14.845 0.2330 0.1471 0.6731 50123TIP3 OH221267 0.607 7.303 0.258 -0.7527 -0.2562 -0.5992 50123TIP3 H121268 0.590 7.389 0.296 -0.5860 -0.3189 -0.3816 50123TIP3 H221269 0.571 7.308 0.169 -0.4724 0.1373 -0.6911 50124TIP3 OH221270 6.533 9.290 2.449 -0.1000 -0.1098 -0.2524 50124TIP3 H121271 6.507 9.275 2.540 -0.5170 -1.2646 -0.5437 50124TIP3 H221272 6.485 9.369 2.423 1.0600 1.0317 0.9166 50125TIP3 OH221273 8.672 2.259 10.057 0.1904 0.1757 0.6270 50125TIP3 H121274 8.669 2.290 9.967 0.3657 0.0604 0.5817 50125TIP3 H221275 8.755 2.291 10.092 -1.3006 3.1455 1.8241 50126TIP3 OH221276 3.040 9.451 1.041 0.3047 -0.1744 -0.3196 50126TIP3 H121277 2.979 9.525 1.034 0.5278 -0.0449 -0.9915 50126TIP3 H221278 3.067 9.451 1.133 0.4662 0.7220 -0.3537 50127TIP3 OH221279 1.424 11.904 6.116 -0.7337 0.7057 -0.3474 50127TIP3 H121280 1.390 11.942 6.035 0.0086 -0.6539 -1.3329 50127TIP3 H221281 1.356 11.845 6.147 -0.4074 0.0705 -0.8234 50128TIP3 OH221282 11.143 7.781 2.729 0.3342 0.3883 0.0878 50128TIP3 H121283 11.097 7.700 2.709 -1.9663 1.7659 -0.6069 50128TIP3 H221284 11.234 7.764 2.705 -0.5988 -1.0858 -2.7633 50129TIP3 OH221285 11.723 0.737 10.495 -0.2901 0.0170 0.2707 50129TIP3 H121286 11.643 0.756 10.446 -0.3700 0.5723 0.6154 50129TIP3 H221287 11.784 0.806 10.469 -0.6129 0.8325 1.5937 50130TIP3 OH221288 3.125 9.238 13.926 0.2963 0.3020 -0.3533 50130TIP3 H121289 3.044 9.189 13.911 -1.7997 3.2658 0.4562 50130TIP3 H221290 3.182 9.175 13.970 -2.2919 -1.4254 0.8126 50131TIP3 OH221291 2.702 1.587 12.562 -0.1046 0.0165 -0.1478 50131TIP3 H121292 2.707 1.494 12.585 -0.9916 -0.0130 -0.0275 50131TIP3 H221293 2.793 1.613 12.549 0.1583 -0.8663 -0.1796 50132TIP3 OH221294 8.425 8.377 2.887 0.1544 0.6778 -0.1253 50132TIP3 H121295 8.467 8.444 2.942 -0.4631 0.9121 0.0670 50132TIP3 H221296 8.401 8.308 2.948 0.7494 0.2935 -0.3175 50133TIP3 OH221297 2.383 6.112 12.765 0.4292 -0.1953 0.2755 50133TIP3 H121298 2.348 6.154 12.686 -0.8653 -1.3020 0.2126 50133TIP3 H221299 2.460 6.164 12.788 0.4599 0.5484 -1.3392 50134TIP3 OH221300 0.177 6.339 14.439 -0.4436 -0.1188 -0.3698 50134TIP3 H121301 0.198 6.264 14.384 0.5829 -0.1174 -0.0059 50134TIP3 H221302 0.199 6.311 14.527 -1.2332 0.1869 -0.0707 50135TIP3 OH221303 3.834 9.628 1.165 0.2363 -0.2373 -0.8726 50135TIP3 H121304 3.835 9.631 1.069 -0.4391 2.4035 -0.8752 50135TIP3 H221305 3.799 9.714 1.191 2.3744 -0.0538 1.7842 50136TIP3 OH221306 4.882 6.395 5.221 -0.4575 0.3651 0.6874 50136TIP3 H121307 4.847 6.340 5.151 0.6400 0.4316 0.0600 50136TIP3 H221308 4.835 6.367 5.300 -0.5145 -0.8757 0.2311 50137TIP3 OH221309 2.199 11.286 11.819 -0.1860 0.0214 0.4220 50137TIP3 H121310 2.214 11.326 11.905 -0.4882 -1.6400 1.2913 50137TIP3 H221311 2.132 11.340 11.779 -0.3068 0.6161 1.3872 50138TIP3 OH221312 5.394 9.205 0.961 -0.5383 -0.1747 0.2299 50138TIP3 H121313 5.300 9.209 0.943 -0.6835 -0.5104 0.9171 50138TIP3 H221314 5.434 9.199 0.874 -1.1938 -0.9339 -0.0349 50139TIP3 OH221315 1.697 7.703 5.321 0.1914 0.0934 0.4515 50139TIP3 H121316 1.646 7.634 5.365 0.0907 0.4658 0.9354 50139TIP3 H221317 1.727 7.663 5.240 -0.9431 -0.1175 0.1173 50140TIP3 OH221318 9.561 9.784 12.309 0.4100 -0.5345 0.0805 50140TIP3 H121319 9.498 9.714 12.290 -1.5054 0.5762 1.8694 50140TIP3 H221320 9.584 9.820 12.224 0.2339 -2.3209 -0.7610 50141TIP3 OH221321 2.150 9.837 15.383 0.2257 0.2420 0.2490 50141TIP3 H121322 2.217 9.884 15.431 -1.6543 1.0341 2.3074 50141TIP3 H221323 2.182 9.747 15.378 1.5322 0.6507 0.9385 50142TIP3 OH221324 11.857 9.151 11.847 -0.3235 -0.2812 0.1678 50142TIP3 H121325 11.900 9.123 11.767 -1.2761 0.7458 -0.7337 50142TIP3 H221326 11.773 9.186 11.818 -1.1669 -0.9100 1.7267 50143TIP3 OH221327 0.928 4.555 5.500 0.3056 1.1670 0.8405 50143TIP3 H121328 0.937 4.490 5.430 0.1822 0.4586 1.4623 50143TIP3 H221329 1.012 4.601 5.502 -0.3635 2.6066 -1.1052 50144TIP3 OH221330 6.103 1.210 5.164 -0.1652 0.7409 0.0492 50144TIP3 H121331 6.174 1.261 5.202 1.0999 0.6524 -2.0992 50144TIP3 H221332 6.144 1.127 5.139 -1.4736 -0.0739 0.4804 50145TIP3 OH221333 5.186 10.443 11.942 0.1257 -0.0137 -0.5044 50145TIP3 H121334 5.110 10.411 11.894 -1.6529 -0.7511 2.5241 50145TIP3 H221335 5.199 10.532 11.909 -2.7583 0.5252 -0.4638 50146TIP3 OH221336 10.469 4.330 11.261 0.3717 0.2486 0.7638 50146TIP3 H121337 10.558 4.330 11.296 0.0297 -0.1902 1.6428 50146TIP3 H221338 10.481 4.326 11.166 1.2725 -1.3449 0.9095 50147TIP3 OH221339 11.705 5.000 0.735 0.1442 -0.0868 -0.0373 50147TIP3 H121340 11.677 4.947 0.660 -2.7813 1.1475 0.0616 50147TIP3 H221341 11.797 4.978 0.747 -0.3807 -3.4929 -1.3211 50148TIP3 OH221342 10.677 0.089 1.347 0.7307 -0.0031 -0.5987 50148TIP3 H121343 10.769 0.117 1.350 0.7007 0.0254 0.1987 50148TIP3 H221344 10.672 0.032 1.270 0.9742 1.4926 -1.7752 50149TIP3 OH221345 11.304 11.155 2.079 -0.1466 0.0003 -0.4828 50149TIP3 H121346 11.365 11.087 2.108 -1.3016 -1.0082 -0.3589 50149TIP3 H221347 11.292 11.138 1.985 1.4148 1.5456 -1.0235 50150TIP3 OH221348 6.063 10.079 13.017 -0.3260 0.4558 0.4557 50150TIP3 H121349 6.050 10.147 12.950 2.8703 0.9717 0.1916 50150TIP3 H221350 6.143 10.106 13.062 1.4364 -3.3900 -0.0254 50151TIP3 OH221351 5.989 6.723 14.675 0.0160 -0.1718 0.1822 50151TIP3 H121352 5.956 6.651 14.729 1.2886 -2.2989 -1.7155 50151TIP3 H221353 5.953 6.706 14.588 -1.5025 2.8409 0.0890 50152TIP3 OH221354 4.470 8.450 0.774 -0.7465 -0.6645 -0.0351 50152TIP3 H121355 4.520 8.407 0.705 0.2020 -1.4886 1.1347 50152TIP3 H221356 4.427 8.379 0.821 -0.5157 -0.2075 0.8935 50153TIP3 OH221357 3.367 11.936 5.969 -0.4629 -0.4635 -0.1627 50153TIP3 H121358 3.395 11.940 6.060 0.0105 -0.4982 -0.3055 50153TIP3 H221359 3.385 11.845 5.943 0.8506 -0.0462 -0.7478 50154TIP3 OH221360 3.421 2.541 2.123 0.1420 0.0058 -0.3235 50154TIP3 H121361 3.485 2.612 2.134 1.6232 -1.4274 0.8440 50154TIP3 H221362 3.388 2.552 2.034 0.3976 2.0827 -0.2074 50155TIP3 OH221363 10.660 4.661 12.868 0.3511 -1.1671 0.1685 50155TIP3 H121364 10.694 4.729 12.926 -0.0648 -0.1932 -0.7048 50155TIP3 H221365 10.635 4.707 12.788 0.4837 -2.4107 -0.6255 50156TIP3 OH221366 1.676 2.649 12.587 0.9455 -0.2367 -0.2324 50156TIP3 H121367 1.732 2.624 12.513 -0.9707 -2.0960 -1.1899 50156TIP3 H221368 1.607 2.703 12.547 -0.0909 -1.2333 0.1561 50157TIP3 OH221369 9.805 5.384 14.846 0.1459 0.5388 -0.2135 50157TIP3 H121370 9.838 5.381 14.935 1.4178 0.3699 -0.6689 50157TIP3 H221371 9.825 5.297 14.810 -0.7355 0.4622 -0.5362 50158TIP3 OH221372 12.046 8.690 0.455 -0.2593 -0.3147 -0.1178 50158TIP3 H121373 12.026 8.613 0.403 -0.3275 -0.7241 0.5092 50158TIP3 H221374 0.018 8.694 0.457 -0.2559 -0.4143 -0.0988 50159TIP3 OH221375 4.260 3.498 3.851 0.2796 -0.5281 -0.2884 50159TIP3 H121376 4.324 3.455 3.793 1.6253 -1.6574 1.9048 50159TIP3 H221377 4.214 3.426 3.893 0.5049 0.1820 1.2551 50160TIP3 OH221378 7.366 5.697 1.452 0.2064 0.1980 0.1703 50160TIP3 H121379 7.316 5.623 1.486 1.5181 -0.2950 1.0501 50160TIP3 H221380 7.362 5.687 1.357 -2.2698 0.7924 0.1249 50161TIP3 OH221381 7.592 0.352 12.378 0.6220 0.8655 0.6818 50161TIP3 H121382 7.557 0.266 12.354 -1.4527 1.7724 0.2173 50161TIP3 H221383 7.593 0.352 12.473 -0.3838 0.6947 0.6974 50162TIP3 OH221384 7.346 3.074 2.641 -0.0728 -0.2001 -0.3069 50162TIP3 H121385 7.342 3.144 2.706 -0.4193 1.2953 -1.8639 50162TIP3 H221386 7.256 3.044 2.631 0.0102 -0.5728 0.0338 50163TIP3 OH221387 8.588 1.949 15.451 0.0972 -0.1960 -0.1970 50163TIP3 H121388 8.673 1.953 0.035 -0.3540 -0.2846 0.6936 50163TIP3 H221389 8.596 1.876 15.390 0.5131 -0.5042 0.2146 50164TIP3 OH221390 8.325 9.429 11.729 -0.2887 0.1116 -0.0793 50164TIP3 H121391 8.371 9.410 11.647 -0.5609 0.8122 -0.3985 50164TIP3 H221392 8.302 9.522 11.723 1.7876 0.8601 1.8102 50165TIP3 OH221393 0.363 5.887 4.295 -0.6510 -0.3518 -0.1371 50165TIP3 H121394 0.419 5.956 4.331 -1.9136 0.4208 0.4183 50165TIP3 H221395 0.317 5.929 4.223 -0.6232 -0.9411 -0.5033 50166TIP3 OH221396 0.229 3.248 9.819 -0.3732 -0.0786 0.0375 50166TIP3 H121397 0.192 3.165 9.792 -1.0886 0.2686 -0.0620 50166TIP3 H221398 0.227 3.303 9.740 -1.2110 0.4881 0.4422 50167TIP3 OH221399 7.748 0.739 4.152 -0.4164 0.2637 1.0639 50167TIP3 H121400 7.674 0.691 4.189 -1.7057 1.5981 0.3340 50167TIP3 H221401 7.715 0.828 4.139 0.7136 0.4558 -1.0015 50168TIP3 OH221402 6.937 10.539 1.476 0.5073 -0.3272 -0.1397 50168TIP3 H121403 6.937 10.458 1.426 2.7552 0.5584 -1.7207 50168TIP3 H221404 6.999 10.523 1.547 0.1611 -0.3265 0.1659 50169TIP3 OH221405 7.029 0.693 14.651 -0.3416 -1.0841 0.0103 50169TIP3 H121406 7.077 0.773 14.629 0.1345 -0.5182 2.7710 50169TIP3 H221407 7.060 0.629 14.587 -0.5625 0.8146 -2.1318 50170TIP3 OH221408 2.006 6.676 14.423 -0.3145 -0.0309 -0.3182 50170TIP3 H121409 2.045 6.667 14.336 1.5787 2.2153 0.1974 50170TIP3 H221410 1.933 6.737 14.411 -0.3659 -0.1150 -0.4291 50171TIP3 OH221411 0.554 8.363 3.253 -0.0136 -0.5842 0.2650 50171TIP3 H121412 0.496 8.296 3.216 0.1090 -0.2249 -0.5894 50171TIP3 H221413 0.633 8.360 3.199 0.4662 -0.5512 0.9575 50172TIP3 OH221414 11.840 2.722 0.568 -0.3035 0.2299 0.0704 50172TIP3 H121415 11.833 2.758 0.480 1.5300 0.8807 0.1518 50172TIP3 H221416 11.934 2.719 0.586 -0.5651 -1.3306 1.4270 50173TIP3 OH221417 8.819 9.433 14.922 0.7608 -0.9023 -0.7602 50173TIP3 H121418 8.764 9.465 14.850 -0.0509 -0.7337 -0.0833 50173TIP3 H221419 8.773 9.356 14.955 1.6926 -1.6195 -1.1083 50174TIP3 OH221420 0.106 2.512 11.894 -0.0855 -0.2573 0.4746 50174TIP3 H121421 0.117 2.421 11.867 2.0545 0.1356 -0.1658 50174TIP3 H221422 0.121 2.510 11.989 0.2769 -0.5241 0.4128 50175TIP3 OH221423 1.280 5.945 12.482 0.1007 -0.1697 -0.2459 50175TIP3 H121424 1.269 6.033 12.448 0.3456 -0.0567 -0.0344 50175TIP3 H221425 1.197 5.926 12.526 -0.2364 -0.3370 -0.9365 50176TIP3 OH221426 2.756 1.258 13.437 0.2277 0.3004 0.3901 50176TIP3 H121427 2.834 1.256 13.382 0.4796 1.5385 0.6828 50176TIP3 H221428 2.702 1.327 13.399 0.2114 0.8692 1.4319 50177TIP3 OH221429 11.554 0.589 9.595 0.4196 -0.2412 0.0159 50177TIP3 H121430 11.555 0.680 9.566 0.5306 -0.3881 -0.4482 50177TIP3 H221431 11.461 0.566 9.596 0.3737 -0.0383 0.3997 50178TIP3 OH221432 3.127 6.767 10.961 0.5120 0.1958 0.0898 50178TIP3 H121433 3.124 6.837 11.026 1.6215 2.3103 -1.9382 50178TIP3 H221434 3.069 6.797 10.891 -1.1241 -2.2826 0.2500 50179TIP3 OH221435 0.384 0.570 0.365 0.0854 0.3838 0.1684 50179TIP3 H121436 0.333 0.645 0.397 -1.1153 -0.1207 -0.4956 50179TIP3 H221437 0.332 0.494 0.388 1.4039 -0.2885 1.0356 50180TIP3 OH221438 4.760 2.262 12.773 0.0082 0.0460 -0.4954 50180TIP3 H121439 4.782 2.350 12.743 -0.3597 0.4684 0.4444 50180TIP3 H221440 4.841 2.229 12.814 -0.2213 0.4480 0.2959 50181TIP3 OH221441 6.931 10.077 5.028 0.0458 -0.2065 0.2244 50181TIP3 H121442 6.961 9.988 5.049 1.6609 0.4774 1.0301 50181TIP3 H221443 6.974 10.097 4.945 0.6574 0.2438 0.6421 50182TIP3 OH221444 7.908 5.221 0.541 0.1944 0.2714 0.1231 50182TIP3 H121445 7.875 5.209 0.630 1.1867 0.7525 0.5741 50182TIP3 H221446 7.875 5.306 0.514 -1.6806 -0.6798 -0.7097 50183TIP3 OH221447 11.676 9.647 11.494 0.5828 0.8988 0.7035 50183TIP3 H121448 11.662 9.687 11.408 -0.4480 -0.6624 0.1103 50183TIP3 H221449 11.734 9.573 11.477 0.6811 0.8089 1.4204 50184TIP3 OH221450 11.500 9.766 11.694 -0.4078 -0.2242 0.1294 50184TIP3 H121451 11.440 9.692 11.689 -1.4166 0.2166 3.2765 50184TIP3 H221452 11.568 9.747 11.630 -2.1486 -2.3797 -1.2288 50185TIP3 OH221453 1.262 5.993 9.653 -0.0809 0.0516 -0.9192 50185TIP3 H121454 1.291 5.902 9.661 1.3388 0.6118 0.9265 50185TIP3 H221455 1.195 6.003 9.721 0.5219 0.6497 -0.4041 50186TIP3 OH221456 6.874 9.407 14.279 -0.4805 -0.2996 -0.1005 50186TIP3 H121457 6.954 9.354 14.278 0.3055 0.4606 4.2011 50186TIP3 H221458 6.900 9.490 14.318 -3.0120 0.7926 -0.5120 50187TIP3 OH221459 2.911 10.705 2.504 0.3438 0.8710 -0.3135 50187TIP3 H121460 2.871 10.654 2.434 -0.3141 -1.2275 1.4729 50187TIP3 H221461 3.005 10.693 2.492 0.2779 1.4359 -1.4563 50188TIP3 OH221462 4.628 2.079 11.471 0.0895 -0.6529 -0.5382 50188TIP3 H121463 4.602 2.018 11.540 -0.2973 0.3614 0.2187 50188TIP3 H221464 4.661 2.156 11.517 1.8277 -0.7687 -1.4699 50189TIP3 OH221465 1.497 4.837 14.173 -0.8336 -0.3861 0.1074 50189TIP3 H121466 1.503 4.932 14.169 0.0181 -0.4377 0.1028 50189TIP3 H221467 1.472 4.810 14.085 -1.0983 -0.1730 0.1150 50190TIP3 OH221468 5.024 6.933 9.706 0.2663 -0.8068 0.2181 50190TIP3 H121469 4.967 7.006 9.729 1.1480 0.0643 -0.3048 50190TIP3 H221470 5.107 6.953 9.749 1.4858 0.0944 -2.3567 50191TIP3 OH221471 7.861 4.084 13.748 0.5013 -0.3667 0.2400 50191TIP3 H121472 7.815 4.133 13.681 0.8165 0.3296 0.5228 50191TIP3 H221473 7.951 4.117 13.745 0.9094 -1.4669 -0.0732 50192TIP3 OH221474 5.243 1.473 2.221 0.3296 -0.7919 -0.6125 50192TIP3 H121475 5.329 1.489 2.259 -0.0717 1.5332 -0.5398 50192TIP3 H221476 5.198 1.417 2.284 0.1751 1.8079 1.7835 50193TIP3 OH221477 4.163 6.735 4.538 0.4456 -0.3697 -0.3480 50193TIP3 H121478 4.208 6.659 4.502 -0.5117 -0.9417 -0.3542 50193TIP3 H221479 4.129 6.782 4.461 -1.5911 -1.5861 -0.2656 50194TIP3 OH221480 3.015 9.282 10.721 0.7630 -0.1139 0.3881 50194TIP3 H121481 3.103 9.319 10.716 -0.1873 2.2866 0.1503 50194TIP3 H221482 2.999 9.247 10.633 1.2289 0.1016 0.2117 50195TIP3 OH221483 10.909 11.886 2.432 -0.1169 -0.0028 -0.0493 50195TIP3 H121484 10.987 11.927 2.471 -0.0911 -0.3477 0.2661 50195TIP3 H221485 10.836 11.917 2.485 -0.4598 1.8995 -1.5286 50196TIP3 OH221486 11.529 2.867 4.783 0.0502 -0.2421 -0.2672 50196TIP3 H121487 11.494 2.822 4.706 -1.4494 -1.6892 1.1990 50196TIP3 H221488 11.473 2.839 4.855 1.0746 1.5035 1.2838 50197TIP3 OH221489 0.785 10.276 3.124 0.0478 0.3449 0.4868 50197TIP3 H121490 0.802 10.368 3.142 -1.1874 0.4433 1.2550 50197TIP3 H221491 0.695 10.261 3.153 -0.3049 -0.7513 -0.9916 50198TIP3 OH221492 9.282 6.128 14.231 -0.0090 -0.0668 0.4636 50198TIP3 H121493 9.353 6.149 14.292 1.0955 0.1496 -0.8631 50198TIP3 H221494 9.264 6.210 14.186 0.1002 -0.5136 -0.4183 50199TIP3 OH221495 0.780 9.250 14.568 0.4599 -0.6139 0.1524 50199TIP3 H121496 0.730 9.256 14.488 1.3003 -0.4888 -0.3755 50199TIP3 H221497 0.773 9.336 14.609 -0.1637 -0.7487 0.3458 50200TIP3 OH221498 7.619 11.732 3.333 -0.4966 0.3974 -0.4629 50200TIP3 H121499 7.645 11.811 3.285 -2.0828 0.8845 -0.5790 50200TIP3 H221500 7.690 11.717 3.396 0.5618 1.0092 -1.4692 50201TIP3 OH221501 9.116 7.473 3.909 0.3929 -0.0426 0.4576 50201TIP3 H121502 9.193 7.421 3.885 -0.1366 -0.1943 -0.9890 50201TIP3 H221503 9.152 7.557 3.938 1.0915 0.8108 -2.5267 50202TIP3 OH221504 10.418 5.351 15.134 -0.0271 0.2503 -0.4720 50202TIP3 H121505 10.503 5.372 15.172 -0.2021 -1.1460 0.7929 50202TIP3 H221506 10.406 5.416 15.064 1.8430 0.7626 -0.3705 50203TIP3 OH221507 8.837 11.231 5.324 0.5604 -0.1800 -0.0776 50203TIP3 H121508 8.897 11.238 5.398 -1.3892 0.8591 1.5179 50203TIP3 H221509 8.805 11.141 5.327 0.7393 -0.2358 0.1503 50204TIP3 OH221510 5.535 3.916 14.908 -0.3370 -0.0367 0.1528 50204TIP3 H121511 5.552 4.003 14.873 0.4899 -0.0843 0.4123 50204TIP3 H221512 5.614 3.894 14.958 0.5243 -1.8835 -1.8168 50205TIP3 OH221513 11.776 7.995 1.169 -0.1200 0.4496 0.3823 50205TIP3 H121514 11.765 8.010 1.263 -0.7009 2.1083 0.0763 50205TIP3 H221515 11.863 7.956 1.161 -1.0387 -2.1939 1.8103 50206TIP3 OH221516 3.247 4.642 0.830 0.2833 -0.0399 -0.1729 50206TIP3 H121517 3.205 4.694 0.761 -2.1596 -1.7530 -0.1070 50206TIP3 H221518 3.226 4.688 0.911 -1.4196 -0.7631 -0.1617 50207TIP3 OH221519 8.063 1.054 12.378 -0.8899 0.6898 -0.5504 50207TIP3 H121520 8.058 1.125 12.442 1.7023 0.7994 -0.3469 50207TIP3 H221521 7.993 1.073 12.316 -0.8142 2.9647 -0.0393 50208TIP3 OH221522 9.522 8.795 11.043 -0.3996 -0.3119 -0.2259 50208TIP3 H121523 9.560 8.883 11.040 0.1646 -0.5229 0.4698 50208TIP3 H221524 9.504 8.774 10.952 0.2828 0.1792 -0.4841 50209TIP3 OH221525 7.528 11.709 0.530 0.1844 0.0632 -0.1522 50209TIP3 H121526 7.569 11.781 0.481 -1.3344 1.0192 -0.1069 50209TIP3 H221527 7.434 11.722 0.516 -0.1285 -1.9690 -0.1655 50210TIP3 OH221528 2.744 1.587 0.022 -0.4299 -0.4095 0.0696 50210TIP3 H121529 2.735 1.662 15.424 -1.2305 -1.5120 -1.2600 50210TIP3 H221530 2.716 1.620 0.107 0.5568 1.1703 -0.1747 50211TIP3 OH221531 3.019 7.845 4.448 -0.3170 0.4894 0.3928 50211TIP3 H121532 3.011 7.781 4.519 0.4092 0.5017 0.4900 50211TIP3 H221533 2.929 7.856 4.417 -0.5393 -0.1100 0.7832 50212TIP3 OH221534 6.791 1.103 0.790 0.2111 -0.0451 0.8769 50212TIP3 H121535 6.873 1.054 0.797 0.6353 0.4073 -0.6548 50212TIP3 H221536 6.788 1.132 0.699 -0.8036 1.4327 1.3525 50213TIP3 OH221537 7.721 3.033 4.189 -0.0067 -0.4072 0.0158 50213TIP3 H121538 7.709 3.127 4.176 0.3398 -0.2955 0.4697 50213TIP3 H221539 7.816 3.021 4.192 -0.0183 -0.9679 -1.4068 50214TIP3 OH221540 0.710 5.656 14.020 0.4032 0.1204 0.6259 50214TIP3 H121541 0.677 5.699 13.941 0.4898 1.0807 1.1012 50214TIP3 H221542 0.802 5.637 14.000 -0.0445 -1.3209 -0.1842 50215TIP3 OH221543 6.604 3.680 0.244 -0.6950 1.0286 0.4148 50215TIP3 H121544 6.576 3.603 0.195 0.9766 0.5159 0.2159 50215TIP3 H221545 6.578 3.754 0.189 -1.1123 0.5657 -0.0240 50216TIP3 OH221546 6.441 1.912 14.646 -0.1608 -0.4523 0.1033 50216TIP3 H121547 6.504 1.978 14.617 -0.0032 -0.0703 1.2768 50216TIP3 H221548 6.435 1.851 14.572 -0.4660 0.9646 -1.0680 50217TIP3 OH221549 2.196 10.654 1.453 -0.1949 0.0133 0.3812 50217TIP3 H121550 2.176 10.660 1.547 1.1593 -0.1485 0.7080 50217TIP3 H221551 2.210 10.744 1.426 1.2735 -0.0551 0.8057 50218TIP3 OH221552 8.881 8.012 9.735 -0.9106 -0.1595 0.2650 50218TIP3 H121553 8.850 7.979 9.650 -1.0870 -1.0150 0.6511 50218TIP3 H221554 8.967 8.048 9.716 -2.3357 3.0127 -1.0155 50219TIP3 OH221555 2.547 7.363 11.873 0.0125 -0.3961 0.3197 50219TIP3 H121556 2.576 7.369 11.964 -0.7150 -2.1193 0.7045 50219TIP3 H221557 2.527 7.270 11.860 -1.0679 0.0132 -1.2297 50220TIP3 OH221558 2.540 7.472 10.396 -0.2266 -0.1148 0.1392 50220TIP3 H121559 2.489 7.504 10.471 -1.4909 0.8757 -1.0773 50220TIP3 H221560 2.483 7.488 10.320 -0.6211 -4.4123 -0.7619 50221TIP3 OH221561 4.485 9.207 5.159 0.0497 0.3566 0.5054 50221TIP3 H121562 4.546 9.265 5.113 0.1146 -0.0392 0.0842 50221TIP3 H221563 4.399 9.246 5.143 -0.0981 -0.5512 -1.2028 50222TIP3 OH221564 9.161 0.586 14.497 0.8376 0.6221 0.2510 50222TIP3 H121565 9.101 0.514 14.514 0.5247 0.9542 0.5691 50222TIP3 H221566 9.189 0.573 14.406 -1.3554 1.6439 -0.6491 50223TIP3 OH221567 0.228 6.159 2.224 -0.7284 -0.4016 0.0853 50223TIP3 H121568 0.217 6.188 2.133 -0.5250 0.1996 0.2480 50223TIP3 H221569 0.311 6.197 2.251 -0.9984 -0.2168 0.6618 50224TIP3 OH221570 9.216 4.764 2.898 0.0588 -0.2252 0.0080 50224TIP3 H121571 9.220 4.745 2.991 1.5521 -3.4159 -0.5886 50224TIP3 H221572 9.301 4.802 2.877 -0.0003 -0.1938 -0.1796 50225TIP3 OH221573 0.791 1.290 10.509 0.0336 0.3715 -0.2161 50225TIP3 H121574 0.722 1.282 10.444 -0.0397 -1.6033 0.0480 50225TIP3 H221575 0.774 1.218 10.570 1.5586 0.6574 0.5762 50226TIP3 OH221576 5.383 11.407 2.336 0.2576 -0.1751 -0.2963 50226TIP3 H121577 5.446 11.478 2.346 -0.1845 0.1075 0.5859 50226TIP3 H221578 5.365 11.378 2.425 -1.3428 0.1851 -0.4807 50227TIP3 OH221579 6.570 4.312 13.343 -0.0638 -0.1439 -0.5488 50227TIP3 H121580 6.560 4.297 13.438 1.2815 -1.7298 -0.6135 50227TIP3 H221581 6.639 4.377 13.337 0.0278 -0.2271 -0.4315 50228TIP3 OH221582 8.056 4.247 11.333 -0.6025 0.1650 0.2018 50228TIP3 H121583 8.089 4.237 11.422 -0.1702 0.6683 0.1013 50228TIP3 H221584 8.134 4.249 11.277 -0.7858 1.2601 -0.0452 50229TIP3 OH221585 5.632 10.361 5.131 -0.9031 -0.5538 0.4242 50229TIP3 H121586 5.676 10.435 5.089 -1.2790 -0.7714 -0.3820 50229TIP3 H221587 5.701 10.298 5.150 -0.9360 -1.2867 -1.6512 50230TIP3 OH221588 11.510 0.520 2.970 0.1645 -0.2711 0.0752 50230TIP3 H121589 11.566 0.554 2.900 0.4097 -0.4462 0.1863 50230TIP3 H221590 11.532 0.573 3.046 -1.3451 1.1031 -0.3879 50231TIP3 OH221591 10.522 2.313 4.287 -0.4357 0.4167 0.0038 50231TIP3 H121592 10.449 2.374 4.301 -1.4279 -1.2001 2.4377 50231TIP3 H221593 10.585 2.335 4.355 1.0000 1.1950 -1.5167 50232TIP3 OH221594 9.751 7.698 14.956 -0.1143 -0.3838 0.1082 50232TIP3 H121595 9.799 7.712 15.038 1.3312 -1.6264 -0.4946 50232TIP3 H221596 9.672 7.651 14.983 -0.1813 0.1742 0.9150 50233TIP3 OH221597 7.132 2.305 13.337 -0.0487 -0.1660 -0.1701 50233TIP3 H121598 7.185 2.322 13.414 -0.2916 0.2208 -0.0884 50233TIP3 H221599 7.164 2.366 13.271 -0.9856 0.7068 0.1537 50234TIP3 OH221600 5.392 3.516 5.290 -0.4258 0.2789 0.3397 50234TIP3 H121601 5.372 3.580 5.359 0.3340 1.7562 -0.7475 50234TIP3 H221602 5.374 3.431 5.330 -0.4032 1.1060 2.2123 50235TIP3 OH221603 7.699 10.459 12.184 0.4262 0.7151 -0.2981 50235TIP3 H121604 7.706 10.365 12.166 -2.0936 0.7372 -1.9488 50235TIP3 H221605 7.638 10.491 12.118 0.8831 3.4629 0.5029 50236TIP3 OH221606 11.874 0.588 4.289 -0.2763 0.3057 0.9341 50236TIP3 H121607 11.889 0.671 4.243 -1.2620 -0.3093 -0.5784 50236TIP3 H221608 11.942 0.586 4.357 0.0756 2.1090 0.6964 50237TIP3 OH221609 0.150 11.020 13.478 -0.6323 0.1874 -0.6175 50237TIP3 H121610 0.082 10.969 13.435 -0.3615 -0.3393 -0.4300 50237TIP3 H221611 0.125 11.111 13.463 0.1962 0.0712 -3.1195 50238TIP3 OH221612 9.421 7.503 14.854 0.4154 0.0430 0.4165 50238TIP3 H121613 9.420 7.426 14.911 -0.5400 -0.3590 -0.1090 50238TIP3 H221614 9.349 7.488 14.793 -0.0112 1.5238 0.5173 50239TIP3 OH221615 4.230 10.793 2.737 0.1645 0.0690 -0.3727 50239TIP3 H121616 4.216 10.763 2.827 -2.3867 0.2119 -0.6529 50239TIP3 H221617 4.219 10.714 2.684 1.0812 0.1026 -0.6358 50240TIP3 OH221618 10.699 3.750 3.132 -0.1489 0.4246 0.5168 50240TIP3 H121619 10.643 3.813 3.086 1.3566 -0.0508 -2.1243 50240TIP3 H221620 10.782 3.796 3.143 1.3800 -1.3233 -2.5273 50241TIP3 OH221621 8.127 8.607 15.334 0.4458 -0.2800 -0.1554 50241TIP3 H121622 8.037 8.584 15.312 0.0513 0.8380 0.2211 50241TIP3 H221623 8.133 8.593 15.428 1.0861 -1.6585 -0.3769 50242TIP3 OH221624 11.988 10.795 14.952 0.5150 0.4792 -0.2020 50242TIP3 H121625 12.080 10.788 14.977 -0.1206 0.2359 2.3269 50242TIP3 H221626 11.948 10.716 14.987 -0.9076 1.2503 -0.0440 50243TIP3 OH221627 8.950 4.782 2.992 0.4621 -0.1897 -0.2191 50243TIP3 H121628 8.932 4.692 2.965 1.1092 -0.2244 -0.5517 50243TIP3 H221629 9.036 4.802 2.954 0.3614 0.5406 -0.0794 50244TIP3 OH221630 5.649 1.692 4.382 -0.2191 0.2878 -0.3723 50244TIP3 H121631 5.595 1.754 4.334 1.3189 1.0473 -1.2050 50244TIP3 H221632 5.723 1.675 4.323 1.2072 0.4633 1.2995 50245TIP3 OH221633 11.924 5.849 6.265 0.0276 -0.0624 -0.3231 50245TIP3 H121634 11.991 5.860 6.332 -0.6074 0.9515 0.1729 50245TIP3 H221635 11.842 5.873 6.308 -0.5785 -0.6905 -1.0852 50246TIP3 OH221636 10.503 1.348 1.557 0.0526 -0.1402 -0.0014 50246TIP3 H121637 10.585 1.343 1.509 0.2899 1.2796 0.1978 50246TIP3 H221638 10.447 1.404 1.503 -0.5978 -0.6596 0.1233 50247TIP3 OH221639 2.161 4.786 10.644 -0.6587 -0.0594 -0.1660 50247TIP3 H121640 2.178 4.692 10.647 0.3421 0.1348 0.6261 50247TIP3 H221641 2.241 4.824 10.609 -0.7614 0.5608 0.2563 50248TIP3 OH221642 8.697 3.938 11.750 -0.5048 0.0375 -0.2512 50248TIP3 H121643 8.764 3.965 11.813 -3.1029 -0.6611 3.1189 50248TIP3 H221644 8.716 3.846 11.732 -0.0214 0.1005 -0.0736 50249TIP3 OH221645 6.569 0.815 12.733 0.2324 0.8658 -0.3741 50249TIP3 H121646 6.546 0.907 12.731 1.2897 1.1621 0.3085 50249TIP3 H221647 6.621 0.805 12.812 -1.6498 -0.7587 0.7432 50250TIP3 OH221648 2.209 0.556 4.775 0.1841 0.1477 1.3522 50250TIP3 H121649 2.155 0.561 4.696 0.4108 0.6328 1.2267 50250TIP3 H221650 2.287 0.508 4.747 2.3015 3.9394 0.0811 50251TIP3 OH221651 5.985 6.235 13.477 0.0811 0.1120 -0.1860 50251TIP3 H121652 5.957 6.192 13.558 0.5954 2.2246 1.1964 50251TIP3 H221653 6.056 6.294 13.505 1.1152 0.0108 -2.3989 50252TIP3 OH221654 5.931 11.191 9.818 0.2628 -0.9458 -0.0600 50252TIP3 H121655 5.873 11.161 9.888 0.7161 -0.7413 0.4079 50252TIP3 H221656 5.997 11.244 9.862 -1.4649 2.2653 -1.0236 50253TIP3 OH221657 6.880 5.200 14.690 -0.6475 0.0248 0.2886 50253TIP3 H121658 6.876 5.285 14.646 0.1709 0.0371 0.2195 50253TIP3 H221659 6.947 5.211 14.758 -0.2252 -0.6800 0.0029 50254TIP3 OH221660 5.308 10.587 5.270 -0.0594 -0.0926 -0.0978 50254TIP3 H121661 5.215 10.585 5.294 -0.5121 0.1081 -1.7500 50254TIP3 H221662 5.335 10.677 5.291 -0.7679 0.4555 -1.4209 50255TIP3 OH221663 3.946 6.704 4.728 0.1907 0.4760 -0.1834 50255TIP3 H121664 3.967 6.755 4.649 -0.4521 1.6000 0.3434 50255TIP3 H221665 3.991 6.621 4.715 1.0734 1.0787 -1.1949 50256TIP3 OH221666 11.024 5.094 15.081 0.1069 -0.7657 0.3472 50256TIP3 H121667 10.936 5.126 15.100 0.2675 -0.2800 0.2887 50256TIP3 H221668 11.041 5.028 15.148 -0.3230 -0.9065 0.3231 50257TIP3 OH221669 5.220 2.150 2.122 0.5507 -0.0071 0.0050 50257TIP3 H121670 5.271 2.223 2.158 1.5520 -0.7487 0.1284 50257TIP3 H221671 5.146 2.192 2.079 0.6026 1.0345 0.8775 50258TIP3 OH221672 0.673 3.401 6.035 0.2906 0.0280 0.3036 50258TIP3 H121673 0.578 3.396 6.023 0.5774 -1.3503 -2.1333 50258TIP3 H221674 0.696 3.489 6.006 -0.0370 -0.4854 -1.7270 50259TIP3 OH221675 7.738 3.157 2.325 0.3088 0.0928 -0.4876 50259TIP3 H121676 7.766 3.134 2.237 -0.2905 -3.0352 0.0273 50259TIP3 H221677 7.694 3.078 2.358 -0.3885 1.4887 2.2545 50260TIP3 OH221678 4.687 4.029 12.865 -0.2080 -0.5252 -0.3657 50260TIP3 H121679 4.659 4.062 12.950 1.1372 -0.5489 0.1106 50260TIP3 H221680 4.610 4.038 12.809 -1.7571 -2.2744 1.3160 50261TIP3 OH221681 7.371 8.250 14.648 0.2079 0.2232 0.0030 50261TIP3 H121682 7.396 8.340 14.629 -1.0139 0.6945 0.5046 50261TIP3 H221683 7.276 8.248 14.638 0.1971 -0.9899 0.1028 50262TIP3 OH221684 1.997 6.063 0.024 0.5410 0.5201 0.2378 50262TIP3 H121685 2.073 6.006 0.017 0.5859 0.5334 0.6050 50262TIP3 H221686 1.941 6.020 0.088 1.2500 1.6405 1.6727 50263TIP3 OH221687 9.839 11.982 14.792 -0.0858 -0.1216 0.3575 50263TIP3 H121688 9.824 12.005 14.884 -3.3597 -0.2923 -0.0008 50263TIP3 H221689 9.793 12.051 14.743 0.0758 -1.0078 -1.0949 50264TIP3 OH221690 9.477 11.034 2.677 -0.1409 0.8489 0.2582 50264TIP3 H121691 9.382 11.033 2.687 -0.1053 2.9110 1.2020 50264TIP3 H221692 9.496 11.111 2.625 0.9422 -0.5028 -1.4717 50265TIP3 OH221693 4.837 4.267 13.627 -0.0842 0.1136 0.1705 50265TIP3 H121694 4.800 4.231 13.547 -0.5641 1.2059 -0.1160 50265TIP3 H221695 4.858 4.190 13.681 -3.3906 -0.6059 0.6454 50266TIP3 OH221696 3.607 5.366 11.446 -0.8815 -0.1006 -0.2250 50266TIP3 H121697 3.603 5.376 11.351 -0.8796 -1.1582 -0.3508 50266TIP3 H221698 3.527 5.319 11.469 -1.2595 0.8200 0.4037 50267TIP3 OH221699 10.917 1.403 4.887 -0.1906 -0.0605 0.4596 50267TIP3 H121700 10.895 1.310 4.891 -1.3405 0.0789 -1.3470 50267TIP3 H221701 11.009 1.407 4.915 -0.7409 -1.4164 2.7179 50268TIP3 OH221702 9.501 8.926 13.119 0.1684 0.4688 -0.7692 50268TIP3 H121703 9.546 8.965 13.044 1.2606 -0.0462 -0.4096 50268TIP3 H221704 9.521 8.986 13.192 0.2121 0.2756 -0.6226 50269TIP3 OH221705 0.921 7.757 4.433 -0.1738 -0.0171 -0.3873 50269TIP3 H121706 0.883 7.671 4.418 -1.5483 0.3044 0.9478 50269TIP3 H221707 0.967 7.778 4.352 -1.5737 -1.1040 -1.5127 50270TIP3 OH221708 8.181 11.054 14.467 0.2320 -0.9291 0.1841 50270TIP3 H121709 8.203 10.993 14.538 1.4682 -1.0077 -0.2460 50270TIP3 H221710 8.266 11.078 14.428 -0.3611 -0.2412 -0.7332 50271TIP3 OH221711 7.781 10.110 15.404 -0.0522 -0.6342 -0.2718 50271TIP3 H121712 7.762 10.192 15.449 -1.5170 -0.8746 -0.4236 50271TIP3 H221713 7.715 10.104 15.335 0.2298 -1.7842 -0.4652 50272TIP3 OH221714 11.534 6.358 15.256 0.1120 -0.4985 -0.0086 50272TIP3 H121715 11.443 6.386 15.272 0.5191 -0.7358 3.6259 50272TIP3 H221716 11.532 6.263 15.269 0.8581 -0.5104 0.0423 50273TIP3 OH221717 10.744 0.625 10.485 -0.2501 0.1717 -0.7852 50273TIP3 H121718 10.721 0.684 10.557 1.0266 1.2622 -1.2289 50273TIP3 H221719 10.758 0.682 10.410 0.4168 -0.7534 -1.3919 50274TIP3 OH221720 7.973 5.558 14.646 -0.1096 0.0118 0.1490 50274TIP3 H121721 8.008 5.632 14.695 2.0593 -0.4353 -0.6092 50274TIP3 H221722 7.928 5.597 14.571 0.3241 0.5860 0.1823 50275TIP3 OH221723 3.944 8.233 14.244 -0.0341 0.1338 -0.2849 50275TIP3 H121724 3.991 8.307 14.206 1.3180 -0.6453 -0.1944 50275TIP3 H221725 3.887 8.202 14.174 -0.4623 1.1156 -0.3891 50276TIP3 OH221726 9.726 2.779 11.352 -0.2449 -0.0849 0.2347 50276TIP3 H121727 9.804 2.814 11.395 0.9360 -0.6125 -1.3850 50276TIP3 H221728 9.681 2.857 11.318 0.3477 0.1167 -0.0915 50277TIP3 OH221729 7.304 8.245 11.754 0.0646 0.1845 -0.1833 50277TIP3 H121730 7.260 8.162 11.732 0.6807 0.2361 -1.7574 50277TIP3 H221731 7.318 8.287 11.669 0.3123 1.6284 0.5575 50278TIP3 OH221732 5.275 0.406 13.298 0.4136 0.1023 0.5671 50278TIP3 H121733 5.250 0.381 13.386 0.1179 -0.1648 0.4076 50278TIP3 H221734 5.192 0.412 13.250 0.3504 2.3779 0.8560 50279TIP3 OH221735 9.470 7.889 0.888 -0.6120 0.1970 -0.4895 50279TIP3 H121736 9.446 7.806 0.847 -1.2943 1.4163 -2.7556 50279TIP3 H221737 9.561 7.877 0.915 -1.1749 -1.7843 0.7387 50280TIP3 OH221738 0.188 4.960 2.219 -0.2254 0.0306 0.5176 50280TIP3 H121739 0.129 4.896 2.258 0.6005 -2.2295 -1.6341 50280TIP3 H221740 0.163 4.961 2.126 2.1896 -0.0008 -0.1968 50281TIP3 OH221741 3.650 1.776 11.227 0.1650 0.8390 0.3371 50281TIP3 H121742 3.587 1.760 11.298 -0.3566 2.9098 0.4072 50281TIP3 H221743 3.729 1.807 11.271 0.7853 -0.4055 0.1506 50282TIP3 OH221744 9.864 8.015 14.675 -0.4565 0.1360 -0.1646 50282TIP3 H121745 9.889 7.923 14.685 1.7069 0.8461 2.2992 50282TIP3 H221746 9.772 8.018 14.699 -0.2102 -1.2415 1.1334 50283TIP3 OH221747 0.183 6.570 13.937 -1.0321 0.2224 -0.3676 50283TIP3 H121748 0.242 6.628 13.984 0.3624 -1.6963 0.3335 50283TIP3 H221749 0.134 6.524 14.005 -0.5063 -1.0334 -0.8058 50284TIP3 OH221750 4.351 4.904 14.319 0.6043 -0.2534 -0.1318 50284TIP3 H121751 4.320 4.976 14.264 1.8820 2.0601 1.9312 50284TIP3 H221752 4.303 4.915 14.401 2.0567 -0.6577 0.8190 50285TIP3 OH221753 0.338 6.108 6.565 -0.3595 -0.1662 0.1774 50285TIP3 H121754 0.305 6.118 6.654 -0.4178 1.6871 -0.0174 50285TIP3 H221755 0.389 6.187 6.549 0.7627 -1.0907 -0.9853 50286TIP3 OH221756 6.625 2.030 11.725 -0.1803 -0.2238 -1.0526 50286TIP3 H121757 6.623 2.023 11.629 0.7722 -0.2040 -1.0863 50286TIP3 H221758 6.676 1.955 11.754 3.0451 1.8277 -0.8735 50287TIP3 OH221759 3.348 7.240 0.374 0.4042 0.0316 -0.1142 50287TIP3 H121760 3.427 7.226 0.321 0.0967 0.2713 -0.6446 50287TIP3 H221761 3.343 7.335 0.384 0.3666 -0.0028 0.2091 50288TIP3 OH221762 0.579 3.094 11.230 0.0402 0.0522 -0.3214 50288TIP3 H121763 0.569 3.133 11.317 -0.3560 -1.6490 0.4366 50288TIP3 H221764 0.673 3.080 11.221 -0.0614 -1.6210 0.7403 50289TIP3 OH221765 6.390 10.780 13.390 -0.2956 0.2344 0.0581 50289TIP3 H121766 6.338 10.705 13.417 0.4083 -0.2631 0.0508 50289TIP3 H221767 6.434 10.752 13.310 2.5559 -0.5812 1.7778 50290TIP3 OH221768 7.872 11.333 10.488 -0.6117 -0.2829 0.1970 50290TIP3 H121769 7.908 11.421 10.487 0.0089 -0.5353 0.1176 50290TIP3 H221770 7.831 11.323 10.401 2.3121 -1.2703 -1.2009 50291TIP3 OH221771 3.095 0.574 3.311 0.1227 0.1125 -0.0122 50291TIP3 H121772 3.123 0.485 3.331 -0.0519 0.1181 0.2559 50291TIP3 H221773 3.007 0.581 3.348 0.0612 0.3362 -0.1939 50292TIP3 OH221774 5.621 10.720 14.585 0.0643 -0.2879 -0.0300 50292TIP3 H121775 5.587 10.753 14.669 1.9130 0.0502 0.6382 50292TIP3 H221776 5.669 10.641 14.608 0.1531 -0.4848 -0.8575 50293TIP3 OH221777 9.798 11.950 4.207 -0.2754 0.6910 -0.1845 50293TIP3 H121778 9.823 11.987 4.123 -0.7179 2.5054 0.4253 50293TIP3 H221779 9.881 11.924 4.248 -0.0165 0.3043 -0.9391 50294TIP3 OH221780 9.242 5.643 10.772 -0.1604 -0.3932 -0.1269 50294TIP3 H121781 9.272 5.702 10.841 0.9130 0.2186 -1.0627 50294TIP3 H221782 9.222 5.561 10.817 1.6460 -0.3887 0.7784 50295TIP3 OH221783 8.904 8.558 3.084 0.0125 -0.0183 0.3362 50295TIP3 H121784 8.813 8.538 3.063 -0.2668 1.9094 -0.4562 50295TIP3 H221785 8.950 8.475 3.070 -1.4231 -0.7271 -0.4170 50296TIP3 OH221786 2.864 3.051 1.276 0.3871 -0.1153 -0.1708 50296TIP3 H121787 2.779 3.096 1.285 0.1981 -0.0494 -1.9789 50296TIP3 H221788 2.845 2.960 1.298 0.1733 0.1615 0.8406 50297TIP3 OH221789 7.573 6.417 13.755 -0.1868 0.0156 0.2769 50297TIP3 H121790 7.552 6.404 13.663 -0.4144 -3.9037 0.7094 50297TIP3 H221791 7.668 6.414 13.760 0.1372 3.9139 -0.0703 50298TIP3 OH221792 8.814 3.488 4.868 0.0983 -0.1730 -0.9605 50298TIP3 H121793 8.832 3.477 4.962 0.3502 0.9731 -0.8614 50298TIP3 H221794 8.765 3.410 4.844 -0.0074 -0.4624 0.1407 50299TIP3 OH221795 10.373 9.038 3.252 -0.3240 0.8047 -0.0986 50299TIP3 H121796 10.369 9.106 3.186 -2.7188 -0.2232 -1.1171 50299TIP3 H221797 10.359 9.084 3.335 -2.9169 1.5172 -0.8472 50300TIP3 OH221798 8.893 6.420 0.318 -0.5997 -0.0657 0.0096 50300TIP3 H121799 8.903 6.515 0.316 0.6406 -0.0235 3.4472 50300TIP3 H221800 8.864 6.400 0.406 -0.2658 -2.9586 -0.4319 50301TIP3 OH221801 0.930 8.088 14.808 0.0396 -0.3620 0.5291 50301TIP3 H121802 0.884 8.033 14.870 2.6984 -1.4037 1.7213 50301TIP3 H221803 0.945 8.170 14.855 0.1462 -0.3458 0.4681 50302TIP3 OH221804 2.969 11.419 10.336 0.3628 0.3429 0.3531 50302TIP3 H121805 3.052 11.378 10.309 1.4382 0.5509 3.0476 50302TIP3 H221806 2.930 11.356 10.397 -0.3391 1.2408 0.8490 50303TIP3 OH221807 9.083 4.727 0.633 0.1578 0.2052 0.3964 50303TIP3 H121808 9.015 4.662 0.619 0.3729 -0.0650 0.5976 50303TIP3 H221809 9.148 4.683 0.689 2.1217 -0.6759 -2.3779 50304TIP3 OH221810 0.401 6.352 13.164 -0.4841 0.7217 -0.6669 50304TIP3 H121811 0.399 6.370 13.257 0.1569 0.8855 -0.6797 50304TIP3 H221812 0.492 6.326 13.146 -1.0480 -1.3129 -0.8691 50305TIP3 OH221813 1.497 5.853 1.827 1.0425 1.0786 0.3268 50305TIP3 H121814 1.467 5.933 1.782 -0.1441 -0.2644 -1.4305 50305TIP3 H221815 1.461 5.782 1.775 2.1058 -0.6375 1.8180 50306TIP3 OH221816 4.507 4.581 0.143 -0.0343 -0.0730 0.5637 50306TIP3 H121817 4.429 4.525 0.142 -0.8025 0.9759 0.1345 50306TIP3 H221818 4.566 4.541 0.080 -0.6857 -0.2567 0.0616 50307TIP3 OH221819 5.162 9.014 0.313 0.3557 0.1023 -0.5889 50307TIP3 H121820 5.210 9.094 0.334 -0.8544 0.8867 -0.7632 50307TIP3 H221821 5.189 8.952 0.381 1.9012 0.3746 -0.8948 50308TIP3 OH221822 5.609 11.905 13.693 0.2748 0.1901 -0.6424 50308TIP3 H121823 5.576 11.903 13.782 0.3722 0.9189 -0.5832 50308TIP3 H221824 5.621 11.998 13.673 1.2132 -0.0009 -1.0554 50309TIP3 OH221825 7.050 9.378 13.063 0.1536 -0.5590 0.2055 50309TIP3 H121826 7.101 9.419 12.994 1.3690 -2.0793 0.1491 50309TIP3 H221827 7.009 9.302 13.021 0.1870 -0.9902 0.9285 50310TIP3 OH221828 3.491 1.502 14.518 0.3256 0.4468 0.7988 50310TIP3 H121829 3.567 1.560 14.511 -0.9619 2.1324 0.3758 50310TIP3 H221830 3.439 1.539 14.589 -0.8522 0.1973 0.0824 50311TIP3 OH221831 5.694 8.235 14.472 0.4118 -0.0395 0.0274 50311TIP3 H121832 5.769 8.286 14.502 1.0643 -0.6313 -0.5397 50311TIP3 H221833 5.719 8.206 14.384 -0.1633 -0.8631 0.1266 50312TIP3 OH221834 8.441 2.403 10.188 -0.0337 -0.4044 0.2383 50312TIP3 H121835 8.477 2.491 10.199 -0.8385 0.1573 -1.3574 50312TIP3 H221836 8.509 2.355 10.140 -0.7502 0.2348 -1.4905 50313TIP3 OH221837 3.336 1.162 2.993 -0.0086 -0.1848 -0.2326 50313TIP3 H121838 3.401 1.189 2.928 2.4201 -3.4159 0.5856 50313TIP3 H221839 3.295 1.085 2.954 0.0963 -1.0030 1.2421 50314TIP3 OH221840 3.915 7.179 15.121 0.7301 0.5490 -0.3031 50314TIP3 H121841 3.885 7.090 15.138 1.7591 -0.0008 -1.2190 50314TIP3 H221842 3.852 7.215 15.058 -0.2680 0.8480 0.8410 50315TIP3 OH221843 10.486 1.626 11.871 -0.1297 0.0390 0.2080 50315TIP3 H121844 10.406 1.674 11.853 1.1094 1.9346 -0.5322 50315TIP3 H221845 10.476 1.544 11.821 -2.2989 -0.6133 1.5547 50316TIP3 OH221846 1.976 3.866 5.227 0.4027 0.0008 0.4623 50316TIP3 H121847 1.896 3.856 5.175 0.1837 1.1644 0.5344 50316TIP3 H221848 1.945 3.862 5.318 0.6393 -0.9930 0.5067 50317TIP3 OH221849 3.892 10.010 1.928 -0.2345 -0.7358 0.1953 50317TIP3 H121850 3.929 10.006 2.016 -0.0090 2.2027 0.3235 50317TIP3 H221851 3.879 9.919 1.904 2.2663 -1.7413 2.1781 50318TIP3 OH221852 1.348 8.059 4.802 0.0087 -0.5080 -0.5057 50318TIP3 H121853 1.371 8.151 4.794 -0.5362 -0.1775 1.3786 50318TIP3 H221854 1.388 8.031 4.885 -0.8655 -1.6373 -0.4426 50319TIP3 OH221855 4.045 10.926 9.915 -0.5889 -0.1484 0.2564 50319TIP3 H121856 4.026 10.920 9.821 0.5420 0.2605 -0.0180 50319TIP3 H221857 4.014 11.014 9.939 0.0568 0.1525 0.0211 50320TIP3 OH221858 11.860 10.656 12.355 0.2769 -0.5552 0.5366 50320TIP3 H121859 11.856 10.700 12.439 1.3732 -2.0630 1.4351 50320TIP3 H221860 11.953 10.640 12.340 0.1480 0.0518 -1.1912 50321TIP3 OH221861 10.420 9.807 15.233 0.2951 0.2635 -0.0760 50321TIP3 H121862 10.500 9.844 15.269 0.6966 -0.5420 -0.1037 50321TIP3 H221863 10.403 9.856 15.153 1.4020 -0.2990 -0.6748 50322TIP3 OH221864 0.553 8.309 12.887 -0.0677 -0.4444 -0.5783 50322TIP3 H121865 0.614 8.237 12.872 0.9254 0.3365 -0.4654 50322TIP3 H221866 0.605 8.388 12.867 -1.0488 0.2392 -0.4789 50323TIP3 OH221867 10.894 11.531 1.806 -0.6503 -0.0305 -0.0830 50323TIP3 H121868 10.882 11.532 1.901 2.6005 2.6492 0.5092 50323TIP3 H221869 10.806 11.541 1.770 -1.7684 1.4684 2.7726 50324TIP3 OH221870 9.083 3.483 0.425 -0.0928 0.2988 -0.3009 50324TIP3 H121871 9.024 3.410 0.440 -0.1948 0.3939 -0.2389 50324TIP3 H221872 9.034 3.560 0.455 -0.8301 0.6799 -2.3686 50325TIP3 OH221873 10.440 8.978 6.655 -0.4487 -0.2689 0.1931 50325TIP3 H121874 10.522 8.929 6.646 -0.9085 -1.6313 2.4197 50325TIP3 H221875 10.438 9.005 6.747 -1.8021 1.0788 -0.1815 50326TIP3 OH221876 10.016 4.586 10.117 -0.1179 -0.2890 -0.0745 50326TIP3 H121877 10.018 4.636 10.035 -1.2427 -1.2637 -0.7136 50326TIP3 H221878 10.088 4.623 10.168 0.3649 0.6076 -1.3353 50327TIP3 OH221879 7.627 6.684 13.603 -0.1169 -0.1522 -0.2506 50327TIP3 H121880 7.589 6.597 13.608 0.4681 -0.5686 -2.1298 50327TIP3 H221881 7.553 6.744 13.606 -0.6516 -0.7940 -0.5817 50328TIP3 OH221882 1.639 1.402 4.860 -0.4363 0.4894 -0.5508 50328TIP3 H121883 1.618 1.492 4.835 2.2585 1.2490 -0.3557 50328TIP3 H221884 1.691 1.368 4.787 -0.7150 -0.6421 -0.2419 50329TIP3 OH221885 6.254 6.850 13.911 -0.3899 -0.1584 0.0125 50329TIP3 H121886 6.322 6.911 13.882 0.7233 -0.9720 0.8491 50329TIP3 H221887 6.223 6.885 13.994 1.4994 -1.6036 1.3991 50330TIP3 OH221888 8.976 7.724 15.167 0.1893 -0.2395 0.0991 50330TIP3 H121889 8.900 7.688 15.121 0.0448 1.2407 -0.8735 50330TIP3 H221890 8.941 7.797 15.219 0.7905 -0.1969 0.4579 50331TIP3 OH221891 8.494 5.867 3.768 0.2610 -0.4895 -0.0313 50331TIP3 H121892 8.447 5.871 3.684 -0.8994 1.0205 0.6340 50331TIP3 H221893 8.476 5.952 3.809 3.5881 0.1768 0.2982 50332TIP3 OH221894 8.841 0.682 10.779 -0.1024 -0.8911 -0.3594 50332TIP3 H121895 8.765 0.739 10.789 -0.0974 -1.0371 0.5087 50332TIP3 H221896 8.834 0.649 10.689 -1.0110 -0.8273 -0.3179 50333TIP3 OH221897 2.351 5.645 12.962 -0.2295 -0.0226 -0.3168 50333TIP3 H121898 2.425 5.587 12.978 -0.5968 -1.2203 -2.5320 50333TIP3 H221899 2.367 5.683 12.876 -2.6613 -1.2465 -1.4351 50334TIP3 OH221900 8.896 0.947 13.415 -0.1449 -0.0998 0.0430 50334TIP3 H121901 8.945 1.020 13.454 2.2423 -1.6298 0.1088 50334TIP3 H221902 8.809 0.983 13.398 0.8425 2.6675 0.3203 50335TIP3 OH221903 7.890 6.770 13.203 -0.6481 -0.9094 0.0217 50335TIP3 H121904 7.849 6.849 13.168 -0.3099 -0.0391 1.5083 50335TIP3 H221905 7.824 6.702 13.193 -2.2887 0.3173 1.7865 50336TIP3 OH221906 6.946 4.749 9.465 -0.1387 0.8743 0.5236 50336TIP3 H121907 6.986 4.816 9.408 1.8226 -0.4586 0.2430 50336TIP3 H221908 6.855 4.745 9.436 0.4124 1.3694 -1.4655 50337TIP3 OH221909 0.870 6.654 4.805 0.0421 -0.0959 -0.3303 50337TIP3 H121910 0.933 6.693 4.744 -0.0788 -0.7595 -0.8985 50337TIP3 H221911 0.791 6.708 4.797 -0.1235 -0.4477 -1.1034 50338TIP3 OH221912 11.357 10.969 3.906 -0.0018 -0.0933 -0.5707 50338TIP3 H121913 11.321 10.990 3.993 0.3243 1.6795 -0.8199 50338TIP3 H221914 11.428 10.907 3.924 0.0447 0.2314 0.4297 50339TIP3 OH221915 9.347 7.439 15.331 -0.1675 0.0300 -0.0590 50339TIP3 H121916 9.325 7.360 15.380 -0.5433 0.5351 0.6070 50339TIP3 H221917 9.386 7.498 15.395 0.0836 0.4022 -0.5391 50340TIP3 OH221918 2.510 11.778 14.418 0.2835 0.0312 -0.3247 50340TIP3 H121919 2.447 11.815 14.357 -0.0752 2.6703 1.4506 50340TIP3 H221920 2.475 11.692 14.441 -1.6018 0.6062 -0.9128 50341TIP3 OH221921 7.406 1.388 1.383 0.1462 -0.3222 -0.0744 50341TIP3 H121922 7.352 1.313 1.359 -0.2578 -0.2677 0.6212 50341TIP3 H221923 7.408 1.442 1.304 -0.0773 -0.7633 -0.3866 50342TIP3 OH221924 9.932 4.059 4.681 0.0527 -0.6017 0.6191 50342TIP3 H121925 9.856 4.015 4.643 -0.7547 0.1160 1.3588 50342TIP3 H221926 9.995 3.989 4.695 -0.9811 -1.4486 1.2401 50343TIP3 OH221927 10.541 0.987 12.429 0.1529 0.3765 -0.3351 50343TIP3 H121928 10.537 1.016 12.520 -0.8954 0.8240 -0.5070 50343TIP3 H221929 10.568 0.895 12.434 -0.5028 0.2182 0.4527 50344TIP3 OH221930 3.502 1.739 12.200 0.4462 -0.6328 0.7716 50344TIP3 H121931 3.597 1.745 12.207 0.5717 0.2150 -1.1358 50344TIP3 H221932 3.480 1.659 12.248 2.1126 -0.8912 1.1854 50345TIP3 OH221933 2.104 2.842 10.149 0.2682 0.1468 0.2001 50345TIP3 H121934 2.130 2.920 10.198 -0.2026 -0.6850 1.8843 50345TIP3 H221935 2.074 2.781 10.217 -3.2990 -0.0266 -1.3101 50346TIP3 OH221936 0.692 0.493 5.846 -0.1560 0.1605 0.3361 50346TIP3 H121937 0.781 0.458 5.837 -0.5546 -0.8186 0.0579 50346TIP3 H221938 0.701 0.566 5.908 0.4534 -1.4812 2.3113 50347TIP3 OH221939 5.771 10.070 1.621 0.0108 -0.4923 -0.1448 50347TIP3 H121940 5.826 10.107 1.552 0.6003 -0.5609 0.2859 50347TIP3 H221941 5.740 9.987 1.585 -0.7270 0.0617 -0.8282 50348TIP3 OH221942 10.152 1.715 1.386 -0.1940 0.3606 -0.4402 50348TIP3 H121943 10.060 1.728 1.407 0.2176 -0.4049 2.2338 50348TIP3 H221944 10.152 1.662 1.306 -1.9800 1.9952 -1.6181 50349TIP3 OH221945 6.301 4.865 3.376 0.4100 0.0069 0.1918 50349TIP3 H121946 6.305 4.869 3.471 1.2602 0.2011 0.1601 50349TIP3 H221947 6.331 4.952 3.347 -1.5088 0.5731 -0.2360 50350TIP3 OH221948 8.074 0.070 2.261 -0.1636 -0.2651 0.7295 50350TIP3 H121949 8.094 0.084 2.354 2.0106 -0.9597 0.4171 50350TIP3 H221950 8.159 0.063 2.219 -1.1150 -0.7975 -1.2120 50351TIP3 OH221951 3.637 11.321 14.932 -0.4035 0.6396 -0.5313 50351TIP3 H121952 3.709 11.375 14.900 -1.0481 0.1379 -3.1241 50351TIP3 H221953 3.592 11.292 14.852 -2.2899 -0.6807 0.9110 50352TIP3 OH221954 7.288 4.670 2.470 -0.9535 0.0118 0.7771 50352TIP3 H121955 7.256 4.656 2.381 -2.0210 0.0937 1.1243 50352TIP3 H221956 7.347 4.745 2.463 0.3584 -1.0708 -0.1405 50353TIP3 OH221957 3.918 6.447 1.508 0.3172 -0.1253 0.4401 50353TIP3 H121958 3.910 6.543 1.513 1.8721 0.2078 -1.9154 50353TIP3 H221959 3.869 6.423 1.430 -1.4710 -1.5505 1.9022 50354TIP3 OH221960 5.640 1.256 2.224 -0.0210 -0.4214 -0.0830 50354TIP3 H121961 5.607 1.284 2.138 0.3691 -0.4698 -0.2505 50354TIP3 H221962 5.596 1.314 2.286 -0.4040 -0.4721 -0.3036 50355TIP3 OH221963 4.608 3.310 12.853 -0.2153 -0.3678 -0.2048 50355TIP3 H121964 4.552 3.297 12.929 0.8956 -1.2635 0.5042 50355TIP3 H221965 4.601 3.228 12.804 1.8657 -1.2942 0.8944 50356TIP3 OH221966 0.477 9.376 14.976 0.4698 0.5169 0.0811 50356TIP3 H121967 0.504 9.312 14.910 -0.5429 -0.5027 0.6219 50356TIP3 H221968 0.546 9.443 14.975 2.2788 -1.2600 0.4366 50357TIP3 OH221969 0.631 5.092 11.068 -0.3057 0.4663 0.8228 50357TIP3 H121970 0.653 5.011 11.114 -0.0625 -0.1519 -0.3381 50357TIP3 H221971 0.636 5.069 10.975 0.2062 1.9364 0.4576 50358TIP3 OH221972 6.019 1.595 1.309 0.5636 -0.0264 0.0015 50358TIP3 H121973 6.047 1.680 1.343 0.6101 0.5409 -1.3980 50358TIP3 H221974 5.965 1.558 1.379 0.9276 0.9359 0.8204 50359TIP3 OH221975 11.310 10.138 14.442 0.2247 -0.0990 0.4111 50359TIP3 H121976 11.373 10.067 14.443 0.1696 -0.1745 -0.5736 50359TIP3 H221977 11.247 10.116 14.511 0.8361 -0.4127 0.8700 50360TIP3 OH221978 11.998 3.879 2.756 -0.2926 0.7027 -0.3185 50360TIP3 H121979 11.994 3.830 2.838 1.1134 1.3960 0.1988 50360TIP3 H221980 12.055 3.953 2.775 0.1654 0.8173 -1.9695 50361TIP3 OH221981 5.467 1.229 10.106 -0.6864 -0.0720 -0.0273 50361TIP3 H121982 5.467 1.253 10.014 -0.2260 -1.2949 -0.3777 50361TIP3 H221983 5.493 1.308 10.152 -1.3504 0.6754 -0.9058 50362TIP3 OH221984 1.652 8.335 1.231 0.1134 -0.2840 -0.4363 50362TIP3 H121985 1.669 8.320 1.324 -0.2195 -0.9448 -0.4731 50362TIP3 H221986 1.585 8.403 1.231 -1.4376 -1.7338 -0.0942 50363TIP3 OH221987 11.995 10.009 2.378 -0.1512 0.2892 -0.1175 50363TIP3 H121988 12.052 9.948 2.425 1.1207 1.1788 -0.4507 50363TIP3 H221989 12.031 10.014 2.290 1.9067 3.9221 0.6874 50364TIP3 OH221990 7.913 6.268 15.011 0.3236 0.8925 -0.1076 50364TIP3 H121991 7.828 6.288 14.971 0.5983 -0.6597 -1.5887 50364TIP3 H221992 7.943 6.351 15.046 -1.0890 1.8175 -0.9693 50365TIP3 OH221993 8.663 5.609 13.507 -0.3099 0.4707 -1.1796 50365TIP3 H121994 8.729 5.661 13.552 -0.5307 0.8108 -1.2415 50365TIP3 H221995 8.710 5.531 13.477 -0.5895 -0.8594 1.5157 50366TIP3 OH221996 2.768 1.664 10.696 -0.4341 0.1426 0.0028 50366TIP3 H121997 2.714 1.728 10.651 -1.6814 -0.7558 0.1835 50366TIP3 H221998 2.800 1.710 10.773 -1.9061 0.3567 0.5180 50367TIP3 OH221999 8.963 4.100 10.737 -0.6084 0.3610 -0.3804 50367TIP3 H122000 8.999 4.051 10.664 -0.4522 -2.0773 1.2051 50367TIP3 H222001 9.013 4.182 10.739 0.1774 -0.0334 -2.2337 50368TIP3 OH222002 2.930 5.381 0.456 -0.2523 -0.3006 -0.3394 50368TIP3 H122003 2.846 5.411 0.421 -0.7652 -0.9614 0.2837 50368TIP3 H222004 2.920 5.286 0.463 0.3544 -0.3273 0.2314 50369TIP3 OH222005 11.811 11.670 1.001 0.4332 -0.2695 -0.6234 50369TIP3 H122006 11.807 11.645 1.093 -2.1651 -0.4583 -0.7029 50369TIP3 H222007 11.892 11.630 0.968 1.4517 -0.1117 1.5614 50370TIP3 OH222008 0.643 2.016 10.630 0.1769 -0.0108 -0.0848 50370TIP3 H122009 0.592 2.086 10.588 0.2183 -0.6498 -1.2527 50370TIP3 H222010 0.607 2.010 10.718 0.1692 1.4822 0.0360 50371TIP3 OH222011 2.709 8.859 1.890 -0.2722 -0.3452 0.0387 50371TIP3 H122012 2.700 8.856 1.985 -0.4167 0.2609 0.0515 50371TIP3 H222013 2.622 8.883 1.859 0.1126 0.8412 -0.1563 50372TIP3 OH222014 9.771 2.305 0.940 -0.2058 -0.3805 -0.3133 50372TIP3 H122015 9.807 2.384 0.980 -3.9134 1.4862 -0.2611 50372TIP3 H222016 9.797 2.309 0.849 -1.6514 1.9001 -0.7005 50373TIP3 OH222017 6.966 9.186 5.892 0.3631 -0.0588 -0.2385 50373TIP3 H122018 6.894 9.228 5.939 1.2454 2.1898 -0.8077 50373TIP3 H222019 7.008 9.256 5.844 1.3488 -1.7810 -2.0379 50374TIP3 OH222020 9.172 1.101 12.578 0.1820 0.1236 -0.3331 50374TIP3 H122021 9.184 1.084 12.672 -0.5652 -3.0982 -0.6826 50374TIP3 H222022 9.120 1.027 12.547 -1.0723 1.9648 -3.0143 50375TIP3 OH222023 10.762 5.632 3.363 0.7140 -0.0281 0.0760 50375TIP3 H122024 10.851 5.599 3.372 0.1834 -1.9208 -1.2280 50375TIP3 H222025 10.710 5.576 3.420 0.2491 0.6778 0.3613 50376TIP3 OH222026 0.556 5.485 10.820 -0.6116 -0.0278 0.6142 50376TIP3 H122027 0.576 5.408 10.766 -0.7138 -0.7760 1.6054 50376TIP3 H222028 0.616 5.478 10.894 -1.2798 0.3309 1.1922 50377TIP3 OH222029 8.405 5.916 5.727 -0.1917 0.5640 -0.3532 50377TIP3 H122030 8.493 5.945 5.755 -0.0583 -0.4457 0.3176 50377TIP3 H222031 8.366 5.994 5.689 0.9056 1.1049 -0.4238 50378TIP3 OH222032 10.084 3.208 0.862 0.3488 -0.3308 0.3049 50378TIP3 H122033 10.133 3.290 0.866 -0.0138 -0.1284 0.6579 50378TIP3 H222034 10.086 3.174 0.952 -0.1576 -0.3215 0.3196 50379TIP3 OH222035 10.808 2.304 3.766 -0.0992 -0.4655 0.5492 50379TIP3 H122036 10.843 2.376 3.819 1.5563 -0.3924 -0.5594 50379TIP3 H222037 10.823 2.226 3.819 1.0237 -0.3340 0.4558 50380TIP3 OH222038 9.587 3.740 11.381 -0.2884 -0.0179 0.4456 50380TIP3 H122039 9.550 3.811 11.328 0.7079 -1.2302 -2.0541 50380TIP3 H222040 9.517 3.675 11.386 0.1843 -0.6875 -1.0453 50381TIP3 OH222041 2.416 1.146 15.279 0.6753 0.3969 0.5925 50381TIP3 H122042 2.380 1.232 15.255 0.1258 -0.0475 -0.2029 50381TIP3 H222043 2.350 1.107 15.336 -0.2144 -0.4819 -0.9930 50382TIP3 OH222044 6.041 1.847 13.124 0.2498 0.1992 -0.1207 50382TIP3 H122045 5.986 1.871 13.049 -0.0201 -0.3695 -0.1079 50382TIP3 H222046 5.981 1.809 13.187 0.4945 0.5830 0.3482 50383TIP3 OH222047 7.048 8.477 14.699 -0.0859 0.5196 -0.1148 50383TIP3 H122048 7.118 8.531 14.734 1.2158 -1.2635 0.1651 50383TIP3 H222049 7.018 8.425 14.773 -2.0331 1.5234 -0.1299 50384TIP3 OH222050 0.432 2.592 2.657 0.4769 -0.5442 -0.0586 50384TIP3 H122051 0.441 2.586 2.752 -0.7777 -1.8920 0.0074 50384TIP3 H222052 0.342 2.565 2.639 -0.3955 2.6705 -1.4033 50385TIP3 OH222053 11.712 9.385 0.744 0.0110 -0.9399 0.3002 50385TIP3 H122054 11.657 9.321 0.789 2.2337 -2.1276 1.5032 50385TIP3 H222055 11.768 9.333 0.687 0.4444 0.1495 -0.2948 50386TIP3 OH222056 0.263 0.710 12.344 0.5880 -0.1008 -0.4792 50386TIP3 H122057 0.202 0.717 12.417 0.2601 -0.0279 -0.7557 50386TIP3 H222058 0.345 0.683 12.383 0.2150 -0.7995 -0.1762 50387TIP3 OH222059 0.936 9.596 10.385 -0.4875 -0.5103 0.1015 50387TIP3 H122060 1.005 9.660 10.372 0.3566 -1.3146 0.4629 50387TIP3 H222061 0.919 9.560 10.298 0.5695 -1.3116 0.2073 50388TIP3 OH222062 5.620 2.334 4.712 0.7004 -0.3717 0.1541 50388TIP3 H122063 5.657 2.342 4.800 0.0405 1.9713 0.2695 50388TIP3 H222064 5.621 2.240 4.695 -0.2536 -1.0396 3.1606 50389TIP3 OH222065 11.429 10.638 10.274 -0.3997 0.7305 -0.7463 50389TIP3 H122066 11.441 10.693 10.352 0.0711 1.1180 -1.0831 50389TIP3 H222067 11.343 10.599 10.285 -0.4376 0.9708 -0.1436 50390TIP3 OH222068 9.788 3.230 0.521 0.8426 0.1139 0.3272 50390TIP3 H122069 9.808 3.157 0.579 2.0777 -0.5814 -0.9051 50390TIP3 H222070 9.850 3.298 0.546 -0.5950 0.9815 1.7718 50391TIP3 OH222071 7.177 5.919 14.011 0.2901 0.2531 0.3120 50391TIP3 H122072 7.115 5.992 14.014 0.3256 0.2549 1.3098 50391TIP3 H222073 7.247 5.945 14.070 0.5192 -0.4004 0.3349 50392TIP3 OH222074 6.343 3.858 4.356 0.1088 -0.4581 -0.4878 50392TIP3 H122075 6.438 3.852 4.345 0.2612 1.4122 -0.5317 50392TIP3 H222076 6.309 3.867 4.267 -0.0679 -0.6020 -0.4358 50393TIP3 OH222077 6.112 1.331 13.826 0.3632 0.5864 -0.0067 50393TIP3 H122078 6.152 1.416 13.844 3.7918 -0.9591 0.5781 50393TIP3 H222079 6.087 1.298 13.913 0.6948 0.2885 -0.0220 50394TIP3 OH222080 2.881 0.488 10.139 -0.3317 -0.0286 -0.4338 50394TIP3 H122081 2.901 0.429 10.212 1.7882 0.5542 -0.4887 50394TIP3 H222082 2.786 0.481 10.128 -0.5195 -1.1579 1.4864 50395TIP3 OH222083 3.518 8.343 11.923 -0.4605 0.0986 0.4398 50395TIP3 H122084 3.473 8.402 11.984 -0.4471 -0.2869 0.8246 50395TIP3 H222085 3.492 8.256 11.951 -1.2317 -0.0584 -0.7129 50396TIP3 OH222086 1.866 0.556 2.442 0.0757 0.4529 -0.0185 50396TIP3 H122087 1.840 0.595 2.526 -1.2851 -1.2281 0.4167 50396TIP3 H222088 1.832 0.467 2.447 2.1609 -0.4719 -1.3697 50397TIP3 OH222089 10.126 2.785 14.209 0.0574 -0.3943 -0.3576 50397TIP3 H122090 10.114 2.740 14.126 0.2423 -1.0104 -0.0517 50397TIP3 H222091 10.196 2.737 14.253 -1.4934 -1.4461 1.0927 50398TIP3 OH222092 11.252 0.077 15.000 0.2990 -0.9074 -0.2214 50398TIP3 H122093 11.317 0.103 15.066 0.9179 -0.0923 -1.1319 50398TIP3 H222094 11.189 0.149 14.999 -0.7596 -1.7803 0.7913 50399TIP3 OH222095 7.764 4.155 14.517 -0.1942 -0.1234 0.4494 50399TIP3 H122096 7.724 4.086 14.463 0.4002 -1.1947 1.3251 50399TIP3 H222097 7.846 4.175 14.472 -0.6480 0.4800 -0.1390 50400TIP3 OH222098 7.544 10.023 12.117 -0.1768 0.2197 -0.0244 50400TIP3 H122099 7.455 10.032 12.082 -0.1988 1.4931 0.3160 50400TIP3 H222100 7.581 9.948 12.069 -0.5411 1.2896 -2.0770 50401TIP3 OH222101 2.143 9.596 14.929 0.1429 -0.2024 0.0299 50401TIP3 H122102 2.204 9.585 15.002 1.5804 -1.4970 -1.2824 50401TIP3 H222103 2.185 9.661 14.872 -2.4276 3.2622 1.7101 50402TIP3 OH222104 7.421 5.296 5.150 0.0670 0.3089 0.4224 50402TIP3 H122105 7.347 5.298 5.090 -0.7173 2.6607 1.3619 50402TIP3 H222106 7.391 5.238 5.221 0.0928 -0.6195 -0.2969 50403TIP3 OH222107 2.702 0.755 11.034 -0.1534 0.0735 0.5412 50403TIP3 H122108 2.748 0.673 11.050 -1.5014 -0.4334 2.0360 50403TIP3 H222109 2.680 0.788 11.122 -2.5875 0.2937 -0.0838 50404TIP3 OH222110 7.384 1.998 13.787 0.4026 0.0751 0.7456 50404TIP3 H122111 7.292 1.997 13.815 0.5914 1.1026 1.4653 50404TIP3 H222112 7.400 1.910 13.753 -0.7861 -0.1809 0.8106 50405TIP3 OH222113 9.038 3.549 9.934 0.0475 -0.2676 0.3961 50405TIP3 H122114 8.970 3.505 9.882 1.3714 0.8731 -2.5249 50405TIP3 H222115 9.118 3.537 9.883 0.6531 4.6669 -0.2781 50406TIP3 OH222116 8.584 3.547 2.873 -0.0970 0.0215 -0.4833 50406TIP3 H122117 8.522 3.570 2.804 0.9519 -1.5571 -2.0284 50406TIP3 H222118 8.666 3.589 2.848 0.5531 -1.3530 -0.7649 50407TIP3 OH222119 10.094 1.739 2.688 0.2934 -0.3411 0.4714 50407TIP3 H122120 10.116 1.792 2.612 1.1586 -1.5591 -0.1559 50407TIP3 H222121 10.009 1.701 2.667 -1.2587 2.1542 1.7077 50408TIP3 OH222122 0.448 8.902 10.600 -0.3889 0.2381 -0.0364 50408TIP3 H122123 0.359 8.935 10.585 -0.7024 -0.3408 0.5064 50408TIP3 H222124 0.457 8.900 10.695 -0.8412 -2.3862 0.0112 50409TIP3 OH222125 9.024 0.948 13.066 0.4810 0.0343 0.1302 50409TIP3 H122126 8.973 1.022 13.032 1.4975 2.2259 2.9803 50409TIP3 H222127 9.077 0.986 13.136 2.3383 -3.1241 0.6161 50410TIP3 OH222128 0.136 6.029 5.993 0.3321 -0.2613 0.1912 50410TIP3 H122129 0.201 5.962 5.973 0.0206 -0.5069 0.0040 50410TIP3 H222130 0.129 6.027 6.089 0.1951 -0.6126 0.1739 50411TIP3 OH222131 1.771 3.727 0.734 0.1570 -0.3259 -0.0374 50411TIP3 H122132 1.766 3.666 0.809 -1.0609 -0.1244 0.0558 50411TIP3 H222133 1.724 3.682 0.664 -1.9779 1.0570 0.4358 50412TIP3 OH222134 10.544 4.191 2.099 0.4501 -0.2495 -0.6112 50412TIP3 H122135 10.522 4.275 2.138 0.4203 -0.5537 0.0307 50412TIP3 H222136 10.459 4.152 2.078 0.3439 -1.2182 1.4341 50413TIP3 OH222137 6.303 4.027 10.790 -0.6360 -0.8907 -0.2358 50413TIP3 H122138 6.263 4.072 10.864 -0.2376 2.1972 -1.7058 50413TIP3 H222139 6.232 4.016 10.727 -0.4560 -1.0620 -0.4103 50414TIP3 OH222140 1.388 1.305 13.353 -0.1935 -0.1821 -0.0248 50414TIP3 H122141 1.297 1.294 13.380 0.5960 -0.0248 2.9897 50414TIP3 H222142 1.404 1.399 13.358 -0.3238 0.0443 -2.4805 50415TIP3 OH222143 9.198 0.467 1.615 0.0436 0.2026 -0.0172 50415TIP3 H122144 9.198 0.430 1.527 -2.3418 -1.7437 0.7055 50415TIP3 H222145 9.221 0.559 1.601 -1.1882 0.2095 -2.8028 50416TIP3 OH222146 6.438 4.842 13.737 -0.4361 0.6488 0.4990 50416TIP3 H122147 6.382 4.856 13.661 -1.0581 1.0775 1.0253 50416TIP3 H222148 6.485 4.761 13.718 -1.1310 0.3597 -0.0148 50417TIP3 OH222149 8.864 9.833 12.990 0.1891 -0.3173 0.4912 50417TIP3 H122150 8.839 9.789 13.071 0.9772 1.7876 1.9614 50417TIP3 H222151 8.783 9.875 12.960 -0.8091 -3.2608 -1.4188 50418TIP3 OH222152 3.438 2.337 13.456 -0.2783 -0.3916 -0.1538 50418TIP3 H122153 3.459 2.380 13.539 2.0648 0.4043 -1.0555 50418TIP3 H222154 3.496 2.260 13.454 0.5303 0.2136 -1.4915 50419TIP3 OH222155 0.513 4.817 3.466 -0.3928 0.1873 0.6602 50419TIP3 H122156 0.422 4.791 3.479 -1.0202 2.1712 0.4913 50419TIP3 H222157 0.551 4.816 3.554 0.1217 -2.8304 0.5083 50420TIP3 OH222158 8.684 11.720 14.108 0.0778 0.8508 0.3995 50420TIP3 H122159 8.629 11.681 14.039 2.5624 -2.2204 -0.0674 50420TIP3 H222160 8.623 11.733 14.182 -1.9141 0.8048 -1.1406 50421TIP3 OH222161 0.832 0.667 0.871 -0.2346 -0.5617 0.5315 50421TIP3 H122162 0.915 0.620 0.871 0.8211 1.1856 -0.5727 50421TIP3 H222163 0.813 0.683 0.778 -1.7656 -0.8365 0.7683 50422TIP3 OH222164 7.303 6.596 13.666 0.6384 -0.4439 0.1920 50422TIP3 H122165 7.261 6.570 13.584 1.1289 -1.0721 0.1398 50422TIP3 H222166 7.382 6.543 13.671 1.6301 0.9497 0.1226 50423TIP3 OH222167 6.817 11.090 13.797 0.3328 -0.4355 0.1991 50423TIP3 H122168 6.873 11.019 13.828 1.9724 1.0969 0.9521 50423TIP3 H222169 6.814 11.151 13.870 -0.4694 0.5911 -0.6602 50424TIP3 OH222170 1.986 9.482 1.222 -0.2384 0.0225 -0.0594 50424TIP3 H122171 1.979 9.481 1.127 0.2866 1.5879 -0.1420 50424TIP3 H222172 2.045 9.554 1.242 0.0516 -0.5730 1.4482 50425TIP3 OH222173 6.208 2.724 8.665 0.0441 -0.6992 0.8058 50425TIP3 H122174 6.114 2.726 8.678 0.2950 -0.1936 2.9034 50425TIP3 H222175 6.238 2.651 8.719 0.6160 -2.8866 -2.1942 50426TIP3 OH222176 0.366 6.174 2.506 0.7016 0.3362 -0.7391 50426TIP3 H122177 0.439 6.156 2.566 0.5293 0.0062 -0.6290 50426TIP3 H222178 0.308 6.099 2.516 0.3378 0.6062 -0.8183 50427TIP3 OH222179 2.713 4.321 12.466 0.0948 0.1065 0.0731 50427TIP3 H122180 2.667 4.294 12.386 0.1728 -0.0478 0.0805 50427TIP3 H222181 2.778 4.384 12.435 2.2714 -2.2304 -0.4570 50428TIP3 OH222182 8.931 0.282 2.387 -0.2567 0.0289 -0.4283 50428TIP3 H122183 8.991 0.338 2.438 -0.7725 -0.2272 0.4755 50428TIP3 H222184 8.944 0.311 2.296 0.8454 0.3441 -0.1934 50429TIP3 OH222185 10.483 1.338 5.069 -0.4103 0.6266 0.1127 50429TIP3 H122186 10.402 1.330 5.121 -0.7142 -3.0773 -0.6063 50429TIP3 H222187 10.551 1.300 5.125 0.4810 1.9375 -0.0398 50430TIP3 OH222188 8.433 2.722 0.717 0.1803 -0.3892 -0.0991 50430TIP3 H122189 8.442 2.630 0.740 1.2939 0.3700 2.8931 50430TIP3 H222190 8.370 2.757 0.780 -1.5314 0.6144 -2.2440 50431TIP3 OH222191 9.943 0.474 10.055 0.3908 0.6956 0.2272 50431TIP3 H122192 9.955 0.473 9.960 0.1407 3.7795 0.0662 50431TIP3 H222193 9.854 0.506 10.068 -2.1715 -5.5470 1.6058 50432TIP3 OH222194 9.171 0.796 10.898 -0.3399 0.0895 0.2004 50432TIP3 H122195 9.253 0.840 10.920 -0.0505 -0.4583 0.2335 50432TIP3 H222196 9.106 0.837 10.955 -0.0279 0.3094 0.4039 50433TIP3 OH222197 5.343 4.670 4.938 0.1074 -0.5406 -0.6620 50433TIP3 H122198 5.318 4.640 5.025 -1.3632 0.9347 -0.5293 50433TIP3 H222199 5.431 4.706 4.949 -0.2691 0.1110 0.3441 50434TIP3 OH222200 5.807 3.021 9.057 0.2970 0.7075 -0.0773 50434TIP3 H122201 5.855 2.996 8.978 -0.0586 -1.4268 0.3088 50434TIP3 H222202 5.724 3.057 9.024 -0.0540 -0.6115 -0.7039 50435TIP3 OH222203 2.259 10.740 2.348 -0.5554 0.2478 -0.8890 50435TIP3 H122204 2.241 10.810 2.411 -0.2389 -1.4204 1.1561 50435TIP3 H222205 2.295 10.785 2.272 -1.3995 2.4007 -0.1041 50436TIP3 OH222206 11.885 0.354 14.104 0.2204 0.0932 0.4517 50436TIP3 H122207 11.868 0.448 14.102 2.2528 0.5181 1.4729 50436TIP3 H222208 11.862 0.326 14.192 0.4413 -0.2119 0.4161 50437TIP3 OH222209 2.945 10.909 13.032 0.0638 0.1125 -0.6599 50437TIP3 H122210 3.020 10.881 13.083 1.2908 -2.7031 -3.6470 50437TIP3 H222211 2.966 10.999 13.006 1.2810 0.1550 0.3903 50438TIP3 OH222212 4.153 11.518 1.961 -0.2701 -0.5925 -0.2638 50438TIP3 H122213 4.112 11.585 2.016 -1.8984 -1.3459 -0.5019 50438TIP3 H222214 4.227 11.563 1.920 -0.0876 0.4751 1.1527 50439TIP3 OH222215 2.198 9.885 10.582 -0.1380 0.7684 -0.1272 50439TIP3 H122216 2.255 9.894 10.506 -0.1835 0.0367 -0.2535 50439TIP3 H222217 2.190 9.974 10.617 -0.7077 1.2285 -1.3945 50440TIP3 OH222218 3.693 10.325 14.018 0.0467 -0.4826 -0.4578 50440TIP3 H122219 3.661 10.235 14.014 0.1709 -0.5320 -0.3540 50440TIP3 H222220 3.632 10.370 14.075 0.8658 -0.8768 0.7715 50441TIP3 OH222221 4.793 10.835 13.017 -0.0125 0.2017 -0.6489 50441TIP3 H122222 4.819 10.801 12.931 -0.4681 -1.5877 -0.1294 50441TIP3 H222223 4.852 10.792 13.079 -1.5983 -0.9442 0.1789 50442TIP3 OH222224 5.997 3.177 2.583 0.1685 0.3409 -0.0416 50442TIP3 H122225 6.070 3.125 2.618 -0.0417 0.3012 0.3447 50442TIP3 H222226 5.942 3.115 2.537 -0.0826 0.2153 0.4198 50443TIP3 OH222227 3.317 9.586 1.585 -0.8745 0.0949 -0.2413 50443TIP3 H122228 3.407 9.564 1.609 -0.8056 -0.0385 -0.6273 50443TIP3 H222229 3.309 9.679 1.608 0.3306 0.9719 -3.0012 50444TIP3 OH222230 7.912 4.923 13.692 -0.1759 -0.0353 0.7155 50444TIP3 H122231 7.891 4.908 13.600 -1.0914 0.5253 0.8183 50444TIP3 H222232 7.829 4.953 13.731 0.3503 0.3281 1.5828 50445TIP3 OH222233 6.605 10.671 12.911 0.7288 -0.1455 -0.5926 50445TIP3 H122234 6.698 10.678 12.932 0.9338 1.9354 -1.9857 50445TIP3 H222235 6.560 10.708 12.987 1.0537 -0.5525 -0.1971 50446TIP3 OH222236 5.648 6.011 10.514 0.3513 0.2634 0.1250 50446TIP3 H122237 5.669 6.080 10.451 0.3614 2.6477 2.5627 50446TIP3 H222238 5.553 6.006 10.515 0.3257 0.7591 0.4351 50447TIP3 OH222239 5.215 10.272 13.366 0.3785 -0.1705 0.7279 50447TIP3 H122240 5.161 10.341 13.328 2.0846 1.3027 0.8744 50447TIP3 H222241 5.162 10.238 13.438 -0.7623 0.5173 0.2496 50448TIP3 OH222242 3.456 2.346 12.097 0.3288 -0.1873 -0.1095 50448TIP3 H122243 3.432 2.431 12.060 1.6795 0.1570 -0.2666 50448TIP3 H222244 3.496 2.298 12.024 0.3753 -0.6209 0.1915 50449TIP3 OH222245 0.428 6.270 13.846 0.2363 -0.4108 0.2347 50449TIP3 H122246 0.376 6.272 13.926 -0.4622 -0.7332 -0.2030 50449TIP3 H222247 0.378 6.322 13.783 -0.7931 -2.5995 -0.8921 50450TIP3 OH222248 10.873 10.734 5.289 -0.2866 0.0994 -0.0843 50450TIP3 H122249 10.935 10.709 5.220 -1.3190 0.2296 -1.1077 50450TIP3 H222250 10.862 10.654 5.340 -0.9801 -0.6088 -1.2810 50451TIP3 OH222251 8.583 1.941 9.803 -0.2159 0.4569 -0.2730 50451TIP3 H122252 8.594 1.909 9.714 0.0720 3.0592 -1.2586 50451TIP3 H222253 8.659 1.907 9.850 -0.3897 -0.9846 -0.9745 50452TIP3 OH222254 11.614 1.260 1.894 -0.1936 -0.0422 -0.1989 50452TIP3 H122255 11.527 1.227 1.916 -1.0626 3.5204 2.7602 50452TIP3 H222256 11.622 1.245 1.800 -4.2737 -0.0701 -0.7478 50453TIP3 OH222257 4.523 11.924 11.424 0.0901 0.0063 0.4365 50453TIP3 H122258 4.551 11.900 11.513 -0.3596 -1.3241 0.2451 50453TIP3 H222259 4.598 11.901 11.369 0.3211 0.7183 0.4348 50454TIP3 OH222260 11.828 11.272 3.677 0.5014 0.1383 -0.2275 50454TIP3 H122261 11.816 11.234 3.764 -0.5277 -0.4687 -0.6142 50454TIP3 H222262 11.869 11.357 3.694 -1.1504 0.7555 0.9839 50455TIP3 OH222263 7.356 9.052 3.153 -0.1787 -0.3790 0.1816 50455TIP3 H122264 7.298 8.982 3.122 -2.0589 1.3668 -0.5000 50455TIP3 H222265 7.412 9.072 3.078 0.1839 -0.9405 0.2933 50456TIP3 OH222266 7.416 10.818 9.993 0.0073 -0.6235 -0.0638 50456TIP3 H122267 7.363 10.740 10.009 0.8153 -0.8289 1.9079 50456TIP3 H222268 7.498 10.783 9.956 -0.2066 -0.5445 -0.6283 50457TIP3 OH222269 11.060 11.285 1.526 0.0200 0.6999 -0.1583 50457TIP3 H122270 11.072 11.223 1.454 -0.8502 0.1926 0.1152 50457TIP3 H222271 10.969 11.315 1.517 -0.5754 -0.4406 1.5302 50458TIP3 OH222272 4.494 4.270 0.410 -0.2789 -0.2969 -0.0112 50458TIP3 H122273 4.400 4.283 0.413 -0.7518 -3.2957 1.5865 50458TIP3 H222274 4.518 4.285 0.319 -2.5336 -0.7887 -0.7360 50459TIP3 OH222275 4.457 6.240 0.229 -0.5483 -0.1038 0.2692 50459TIP3 H122276 4.480 6.202 0.314 -1.8257 2.2492 1.7616 50459TIP3 H222277 4.509 6.320 0.223 -0.9164 0.0619 -0.9176 50460TIP3 OH222278 10.097 9.635 0.097 0.1082 1.2336 -0.0771 50460TIP3 H122279 10.189 9.658 0.113 0.9471 -1.6392 -0.3192 50460TIP3 H222280 10.071 9.693 0.025 1.2843 2.9972 0.8475 50461TIP3 OH222281 4.302 5.973 13.826 0.0771 -0.2373 0.0140 50461TIP3 H122282 4.396 5.954 13.833 0.1846 0.5993 1.4689 50461TIP3 H222283 4.297 6.046 13.764 0.4412 -0.0272 0.2264 50462TIP3 OH222284 5.614 0.116 1.267 0.3697 0.3031 -0.4729 50462TIP3 H122285 5.562 0.176 1.321 1.7767 -1.1696 2.7995 50462TIP3 H222286 5.704 0.140 1.285 0.9126 -1.0171 -1.3018 50463TIP3 OH222287 6.139 7.345 11.713 -0.9477 0.6784 -0.0250 50463TIP3 H122288 6.109 7.431 11.687 0.4572 0.8076 -1.3665 50463TIP3 H222289 6.232 7.357 11.733 -1.2089 -0.1021 1.9546 50464TIP3 OH222290 3.163 10.135 10.959 0.5126 0.3880 -0.2930 50464TIP3 H122291 3.094 10.151 11.023 0.8430 0.6189 0.0083 50464TIP3 H222292 3.223 10.208 10.970 1.7529 -0.7306 0.7152 50465TIP3 OH222293 8.627 4.148 4.751 -0.6178 -0.2096 0.5914 50465TIP3 H122294 8.591 4.067 4.789 -0.4021 0.0590 1.4032 50465TIP3 H222295 8.713 4.157 4.793 0.6477 -1.1058 -1.6757 50466TIP3 OH222296 5.279 11.808 14.249 -0.3423 -0.0564 -0.1757 50466TIP3 H122297 5.349 11.866 14.278 1.1084 -2.3112 1.1309 50466TIP3 H222298 5.289 11.804 14.154 -1.2695 2.6602 -0.5029 50467TIP3 OH222299 10.477 1.830 1.684 -0.0145 0.4004 -0.0870 50467TIP3 H122300 10.541 1.898 1.665 -0.4210 1.1699 1.1892 50467TIP3 H222301 10.506 1.792 1.767 -0.8071 0.2570 0.1292 50468TIP3 OH222302 4.567 1.646 8.833 0.4932 0.6079 0.3603 50468TIP3 H122303 4.541 1.556 8.816 1.1364 0.3144 0.8789 50468TIP3 H222304 4.661 1.647 8.817 0.5380 1.1188 0.6412 50469TIP3 OH222305 4.259 11.221 0.564 0.4234 0.1382 0.0617 50469TIP3 H122306 4.244 11.306 0.607 -0.1864 -1.0027 2.2722 50469TIP3 H222307 4.172 11.193 0.537 -0.1780 -1.6855 3.3432 50470TIP3 OH222308 1.373 9.893 3.387 -0.0030 -0.7037 0.1437 50470TIP3 H122309 1.323 9.974 3.376 2.0983 0.7115 0.4388 50470TIP3 H222310 1.339 9.854 3.468 -2.5757 -1.3681 -1.1493 50471TIP3 OH222311 11.506 11.014 1.613 0.6016 0.3556 0.1601 50471TIP3 H122312 11.574 11.076 1.590 2.4817 -0.6776 2.5212 50471TIP3 H222313 11.539 10.929 1.583 -0.1860 -0.0343 0.3543 50472TIP3 OH222314 3.549 2.109 5.707 0.3861 -0.6843 -0.1699 50472TIP3 H122315 3.513 2.020 5.706 2.6324 -1.6609 -0.9080 50472TIP3 H222316 3.515 2.149 5.627 -2.3794 -0.0402 1.2088 50473TIP3 OH222317 1.126 6.199 13.563 0.7642 -0.8423 0.6927 50473TIP3 H122318 1.054 6.263 13.568 1.2478 -0.0783 -1.2833 50473TIP3 H222319 1.205 6.252 13.563 1.1679 -1.3948 -1.2655 50474TIP3 OH222320 3.996 1.677 11.295 -0.2083 0.0446 -0.7845 50474TIP3 H122321 3.932 1.614 11.265 0.6667 -0.7287 -1.0770 50474TIP3 H222322 4.039 1.635 11.370 -0.5856 0.8856 -0.0762 50475TIP3 OH222323 9.349 9.146 13.955 0.5480 -0.2126 -0.3877 50475TIP3 H122324 9.254 9.132 13.947 0.3798 1.2335 -1.3954 50475TIP3 H222325 9.364 9.229 13.909 1.6966 1.7392 3.1428 50476TIP3 OH222326 1.674 10.463 3.264 -0.3235 0.6506 -0.3771 50476TIP3 H122327 1.594 10.412 3.280 -0.3066 0.5361 -0.6426 50476TIP3 H222328 1.687 10.457 3.169 -0.9022 2.0196 -0.5647 50477TIP3 OH222329 3.601 2.184 1.529 -0.5067 -0.2424 0.3348 50477TIP3 H122330 3.689 2.216 1.508 -1.1591 0.6581 -1.1972 50477TIP3 H222331 3.605 2.162 1.622 1.7994 -1.8166 -0.0520 50478TIP3 OH222332 6.711 3.761 8.973 0.1566 -0.3889 -1.4379 50478TIP3 H122333 6.771 3.694 9.006 1.3777 2.1287 2.1665 50478TIP3 H222334 6.644 3.712 8.925 2.1335 -3.8940 -0.9631 50479TIP3 OH222335 2.127 10.319 0.016 -0.3779 0.0667 -0.2750 50479TIP3 H122336 2.197 10.257 0.039 -1.9771 -1.5200 0.5833 50479TIP3 H222337 2.149 10.399 0.063 0.3787 -0.7202 0.7585 50480TIP3 OH222338 3.448 3.018 11.578 0.8049 0.0397 -0.1309 50480TIP3 H122339 3.368 3.052 11.539 1.4867 -0.8606 -2.5127 50480TIP3 H222340 3.497 2.980 11.504 3.4206 0.5322 1.2057 50481TIP3 OH222341 10.742 9.778 12.880 0.0865 0.1500 -0.8001 50481TIP3 H122342 10.754 9.761 12.787 0.3649 -2.6881 -0.3585 50481TIP3 H222343 10.684 9.854 12.884 2.3180 2.1232 -3.1969 50482TIP3 OH222344 7.570 0.474 4.974 0.1618 -0.4261 0.7751 50482TIP3 H122345 7.479 0.465 4.946 0.6564 -0.6468 -0.8395 50482TIP3 H222346 7.585 0.568 4.978 -0.3681 -0.3711 1.9132 50483TIP3 OH222347 11.878 0.328 13.235 -0.4298 -0.1194 0.1531 50483TIP3 H122348 11.919 0.354 13.318 -0.8055 2.0444 -0.2743 50483TIP3 H222349 11.785 0.326 13.254 -0.3651 -4.1432 0.8820 50484TIP3 OH222350 6.365 11.751 1.323 0.4162 -0.0356 0.0778 50484TIP3 H122351 6.295 11.727 1.262 -0.0149 1.5786 -0.0949 50484TIP3 H222352 6.445 11.747 1.270 0.3335 -0.7937 -0.0075 50485TIP3 OH222353 7.011 4.847 4.169 -0.1238 -0.2165 -0.1705 50485TIP3 H122354 7.049 4.793 4.100 -0.4367 -0.9430 0.2021 50485TIP3 H222355 6.924 4.869 4.136 -1.2479 -2.5719 0.9180 50486TIP3 OH222356 5.624 2.679 4.123 0.1875 -0.1040 -0.1260 50486TIP3 H122357 5.584 2.699 4.038 -1.5816 -2.2805 0.0890 50486TIP3 H222358 5.678 2.602 4.107 1.5956 0.7617 0.3180 50487TIP3 OH222359 7.736 10.485 3.223 0.2299 -0.0387 0.2717 50487TIP3 H122360 7.725 10.394 3.196 -2.4447 0.3004 0.0062 50487TIP3 H222361 7.727 10.535 3.142 2.3968 0.4895 0.2937 50488TIP3 OH222362 9.787 3.642 13.989 -0.1807 0.1088 0.0821 50488TIP3 H122363 9.808 3.567 13.933 0.2053 0.5940 -0.4208 50488TIP3 H222364 9.823 3.718 13.944 -1.2032 0.7062 0.2299 50489TIP3 OH222365 2.149 9.588 5.702 -0.0868 -0.2597 -0.1500 50489TIP3 H122366 2.221 9.529 5.680 0.9278 0.8222 0.1153 50489TIP3 H222367 2.163 9.609 5.794 0.3150 1.3231 -0.5421 50490TIP3 OH222368 2.645 10.946 5.690 0.5376 0.5300 -0.2493 50490TIP3 H122369 2.669 10.971 5.601 1.1488 1.3400 0.1379 50490TIP3 H222370 2.700 10.871 5.710 0.2204 0.1859 -0.6341 50491TIP3 OH222371 0.434 8.766 9.470 0.6093 -0.3226 0.1118 50491TIP3 H122372 0.479 8.790 9.389 -0.7569 -1.5308 -1.0801 50491TIP3 H222373 0.344 8.750 9.443 0.2293 -1.2475 1.7884 50492TIP3 OH222374 10.212 7.481 3.687 0.2760 -0.2664 -0.1779 50492TIP3 H122375 10.276 7.527 3.742 2.3156 -2.5891 -0.4581 50492TIP3 H222376 10.132 7.482 3.740 1.5153 -0.3918 1.8379 50493TIP3 OH222377 10.467 7.602 11.512 -0.9368 -0.1569 0.2496 50493TIP3 H122378 10.537 7.666 11.513 -0.4650 -0.6670 0.0596 50493TIP3 H222379 10.511 7.517 11.506 -1.5534 -0.4985 0.4108 50494TIP3 OH222380 5.219 2.953 2.738 -0.0112 0.0940 0.5769 50494TIP3 H122381 5.194 2.918 2.652 0.8082 0.3542 0.2257 50494TIP3 H222382 5.142 2.939 2.793 -0.9707 0.9146 -0.4985 50495TIP3 OH222383 11.628 4.056 2.892 -0.2518 0.2460 0.2643 50495TIP3 H122384 11.620 4.109 2.971 0.9067 -2.2450 2.1973 50495TIP3 H222385 11.538 4.039 2.865 -0.6657 1.3457 0.9070 50496TIP3 OH222386 5.779 4.119 11.697 -0.6544 0.2955 0.0546 50496TIP3 H122387 5.701 4.085 11.653 1.5340 -1.9816 -2.4299 50496TIP3 H222388 5.811 4.187 11.638 -0.6564 1.1185 0.9887 50497TIP3 OH222389 2.939 4.794 11.137 0.3371 0.2380 -0.8106 50497TIP3 H122390 3.014 4.734 11.136 0.7936 0.7974 -0.3362 50497TIP3 H222391 2.970 4.872 11.092 0.7110 1.2546 1.1237 50498TIP3 OH222392 9.144 8.057 12.307 1.0705 -0.1644 -0.0165 50498TIP3 H122393 9.133 8.151 12.298 1.5638 0.1795 2.4884 50498TIP3 H222394 9.235 8.045 12.333 1.6345 -1.5553 -2.2935 50499TIP3 OH222395 11.682 1.624 2.349 0.5295 -1.1607 0.2008 50499TIP3 H122396 11.690 1.548 2.290 1.4944 -1.7616 1.0609 50499TIP3 H222397 11.773 1.652 2.363 0.1312 1.2616 -1.4393 50500TIP3 OH222398 4.748 1.652 11.023 0.0763 0.3960 0.2158 50500TIP3 H122399 4.793 1.736 11.033 -1.6416 1.4629 -0.4994 50500TIP3 H222400 4.768 1.624 10.934 1.2872 -0.3911 0.7063 50501TIP3 OH222401 6.254 8.566 14.535 -0.3528 0.3937 0.9967 50501TIP3 H122402 6.207 8.593 14.456 -1.2581 -0.6210 1.1718 50501TIP3 H222403 6.223 8.478 14.553 0.9332 0.0555 1.6728 50502TIP3 OH222404 8.934 3.901 0.974 -0.0984 -0.2142 0.5167 50502TIP3 H122405 8.912 3.813 1.003 -0.7897 -0.6119 -1.0692 50502TIP3 H222406 8.942 3.952 1.054 -0.6341 -1.5077 1.4232 50503TIP3 OH222407 7.383 10.412 0.217 -0.2373 -0.1390 0.1642 50503TIP3 H122408 7.459 10.467 0.199 0.7717 -1.3818 0.5090 50503TIP3 H222409 7.348 10.389 0.130 0.3316 -0.3076 -0.0217 50504TIP3 OH222410 0.490 4.752 4.099 0.2613 -0.0355 0.0579 50504TIP3 H122411 0.463 4.688 4.034 -0.5231 1.0858 -0.7510 50504TIP3 H222412 0.480 4.837 4.056 3.1656 0.5987 0.4031 50505TIP3 OH222413 4.800 11.120 4.420 0.3034 -1.1800 0.1859 50505TIP3 H122414 4.886 11.084 4.440 -0.0569 -1.7479 0.7780 50505TIP3 H222415 4.739 11.060 4.464 -0.3329 -0.0760 0.8392 50506TIP3 OH222416 10.213 3.441 11.392 0.3058 0.5784 -0.0825 50506TIP3 H122417 10.202 3.415 11.300 -0.0831 -0.0875 0.1480 50506TIP3 H222418 10.165 3.524 11.399 -2.5947 -0.9958 0.2924 50507TIP3 OH222419 9.798 8.298 2.168 0.4587 -0.6313 0.1115 50507TIP3 H122420 9.852 8.369 2.203 -1.4439 1.7721 -1.5402 50507TIP3 H222421 9.761 8.256 2.246 2.0368 -0.1939 1.1561 50508TIP3 OH222422 6.284 9.860 1.556 -0.1782 -0.2038 0.0197 50508TIP3 H122423 6.370 9.877 1.594 -0.3752 -2.2051 1.5559 50508TIP3 H222424 6.222 9.894 1.621 -0.6816 2.7479 -1.8067 50509TIP3 OH222425 5.036 1.558 0.066 -0.0098 0.1931 -0.4717 50509TIP3 H122426 4.973 1.608 0.015 -0.4261 -0.5106 -0.6636 50509TIP3 H222427 5.020 1.583 0.156 0.5161 1.2086 -0.6393 50510TIP3 OH222428 4.398 3.355 3.648 -0.2746 0.4850 0.7405 50510TIP3 H122429 4.400 3.334 3.554 -1.6700 0.4144 0.7200 50510TIP3 H222430 4.490 3.348 3.675 -0.0277 -0.8195 -0.3226 50511TIP3 OH222431 7.647 4.883 4.301 0.1325 -0.0704 0.1804 50511TIP3 H122432 7.654 4.810 4.362 -1.7259 0.1325 0.7130 50511TIP3 H222433 7.599 4.847 4.226 -1.9425 0.8449 0.9919 50512TIP3 OH222434 9.992 3.305 2.042 -0.2756 -0.0415 0.2074 50512TIP3 H122435 9.978 3.302 1.947 -2.5845 1.5241 0.4063 50512TIP3 H222436 9.931 3.240 2.077 1.0026 -1.0493 0.6306 50513TIP3 OH222437 10.574 9.089 6.151 0.1553 0.1130 -1.0556 50513TIP3 H122438 10.518 9.075 6.227 0.6892 0.8945 -0.5052 50513TIP3 H222439 10.654 9.127 6.186 1.0186 -0.8992 -1.8392 50514TIP3 OH222440 2.010 5.777 0.395 -0.5686 -0.2431 -0.2776 50514TIP3 H122441 2.061 5.737 0.465 -1.0539 -1.0489 -0.3680 50514TIP3 H222442 2.052 5.862 0.380 -1.1958 0.5184 1.8525 50515TIP3 OH222443 8.027 5.358 2.894 -0.2159 0.1340 -0.1917 50515TIP3 H122444 8.088 5.284 2.891 -0.1058 0.2465 -0.6776 50515TIP3 H222445 7.964 5.333 2.962 0.4830 0.1086 0.4706 50516TIP3 OH222446 3.886 11.591 13.394 0.9675 -0.0119 -0.1442 50516TIP3 H122447 3.899 11.540 13.474 -2.5881 -1.1715 -0.1550 50516TIP3 H222448 3.844 11.530 13.333 0.9375 1.6639 -1.8857 50517TIP3 OH222449 10.899 6.132 4.605 -0.6432 -0.2714 -0.0456 50517TIP3 H122450 10.808 6.120 4.634 0.0289 -0.9062 1.9599 50517TIP3 H222451 10.928 6.212 4.649 0.3773 -1.1946 1.0148 50518TIP3 OH222452 5.561 9.388 13.952 -0.4719 -0.9592 0.5029 50518TIP3 H122453 5.634 9.387 13.890 -0.4022 -1.5664 0.5946 50518TIP3 H222454 5.571 9.308 14.003 -0.6918 -0.5978 1.1183 50519TIP3 OH222455 4.065 5.278 14.584 -0.0062 -0.2999 0.4666 50519TIP3 H122456 4.083 5.266 14.490 -4.3780 -0.2168 -0.5659 50519TIP3 H222457 4.096 5.197 14.625 -0.7694 -1.6977 -1.5536 50520TIP3 OH222458 7.624 0.172 2.752 0.4692 -0.3853 -0.3093 50520TIP3 H122459 7.613 0.079 2.735 0.6099 -0.6694 1.0064 50520TIP3 H222460 7.537 0.210 2.739 0.8942 -0.2115 -3.3434 50521TIP3 OH222461 0.436 5.635 12.778 0.1430 -0.3888 -0.3637 50521TIP3 H122462 0.401 5.587 12.703 -0.8294 -0.0740 -0.1291 50521TIP3 H222463 0.454 5.723 12.745 1.8879 -0.8580 -0.7843 50522TIP3 OH222464 3.848 8.956 13.050 0.1066 -0.4553 -0.2499 50522TIP3 H122465 3.926 8.966 12.995 0.0245 0.8502 -0.1430 50522TIP3 H222466 3.780 9.008 13.007 -0.2484 -0.2668 0.5163 50523TIP3 OH222467 11.316 5.984 10.685 -0.1386 0.5836 0.0607 50523TIP3 H122468 11.358 5.971 10.769 0.0583 2.6693 0.3284 50523TIP3 H222469 11.225 5.957 10.699 -0.5237 2.4125 1.4525 50524TIP3 OH222470 10.196 5.547 5.630 -0.3020 -0.4280 0.1005 50524TIP3 H122471 10.268 5.527 5.690 0.3533 -0.9511 -0.8321 50524TIP3 H222472 10.188 5.469 5.575 2.2519 1.5529 -3.5652 50525TIP3 OH222473 3.689 2.562 10.388 -0.3475 0.2378 -0.4554 50525TIP3 H122474 3.784 2.568 10.397 -0.1074 -0.6724 -1.9253 50525TIP3 H222475 3.655 2.576 10.476 1.1129 1.1427 -0.0069 50526TIP3 OH222476 6.749 2.988 0.651 -0.3157 -0.4983 -0.3589 50526TIP3 H122477 6.716 2.898 0.644 -0.7663 -0.3867 0.2369 50526TIP3 H222478 6.800 2.988 0.732 -1.0810 0.0032 0.1438 50527TIP3 OH222479 1.628 9.044 11.033 0.6272 0.4538 -0.4046 50527TIP3 H122480 1.663 8.956 11.026 -3.0055 -1.1009 -1.6129 50527TIP3 H222481 1.626 9.077 10.943 -0.0217 0.8629 -0.2497 50528TIP3 OH222482 9.124 7.077 12.198 -0.5751 -0.7155 0.0846 50528TIP3 H122483 9.192 7.114 12.255 0.2293 -2.0632 0.0464 50528TIP3 H222484 9.172 7.048 12.121 -0.9402 -2.8877 0.6029 50529TIP3 OH222485 3.257 2.421 1.375 -0.7989 -0.2322 0.9535 50529TIP3 H122486 3.163 2.413 1.361 -0.7706 -0.5894 0.9511 50529TIP3 H222487 3.279 2.352 1.437 -0.7281 0.6217 1.9032 50530TIP3 OH222488 10.904 0.735 11.111 -0.4017 0.0862 0.1332 50530TIP3 H122489 10.809 0.738 11.098 -0.4176 1.6489 0.4874 50530TIP3 H222490 10.916 0.666 11.177 -1.4844 1.1432 1.5045 50531TIP3 OH222491 1.243 11.921 11.774 -0.3563 -0.2987 -0.1604 50531TIP3 H122492 1.250 11.980 11.699 -1.4540 0.8658 0.6020 50531TIP3 H222493 1.303 11.849 11.755 0.7986 0.9261 -1.2548 50532TIP3 OH222494 2.518 4.966 11.252 0.1155 -0.3812 0.6275 50532TIP3 H122495 2.581 4.894 11.248 0.0509 -0.4607 1.0661 50532TIP3 H222496 2.518 4.994 11.343 1.7764 1.6267 0.0883 50533TIP3 OH222497 1.092 3.256 2.769 0.2843 0.5579 0.5239 50533TIP3 H122498 1.137 3.179 2.734 -0.1211 1.0029 -1.0704 50533TIP3 H222499 1.139 3.277 2.850 -0.2258 -1.9467 1.5823 50534TIP3 OH222500 11.909 7.416 14.044 -0.5199 0.6387 0.1266 50534TIP3 H122501 11.839 7.435 13.982 1.0620 0.0948 -1.9379 50534TIP3 H222502 11.948 7.501 14.063 -0.7007 0.7517 -0.0102 50535TIP3 OH222503 2.701 5.065 10.365 -0.0070 0.1944 0.2886 50535TIP3 H122504 2.688 4.984 10.315 1.4968 1.0716 -1.6874 50535TIP3 H222505 2.621 5.075 10.417 -1.0881 -1.5171 -0.9378 50536TIP3 OH222506 9.151 9.790 3.316 -0.2852 0.0098 0.4044 50536TIP3 H122507 9.070 9.840 3.328 -0.4300 -0.0564 -0.2378 50536TIP3 H222508 9.159 9.780 3.221 0.8148 0.5678 0.4252 50537TIP3 OH222509 7.860 10.672 0.143 0.2626 -0.2888 0.2748 50537TIP3 H122510 7.933 10.631 0.189 -0.1734 -2.5135 -0.8920 50537TIP3 H222511 7.841 10.751 0.194 0.3859 -2.0916 3.3585 50538TIP3 OH222512 0.509 3.660 12.901 0.3250 0.5514 -0.1482 50538TIP3 H122513 0.480 3.579 12.859 1.2996 1.0505 -1.8767 50538TIP3 H222514 0.439 3.680 12.964 0.1185 -1.6513 0.4011 50539TIP3 OH222515 9.425 1.868 15.065 0.1257 -0.0650 -0.0099 50539TIP3 H122516 9.340 1.877 15.021 -1.0517 0.0502 2.1884 50539TIP3 H222517 9.486 1.845 14.994 -1.4245 1.2615 -1.8827 50540TIP3 OH222518 10.320 1.172 9.500 -0.2898 0.6974 0.0141 50540TIP3 H122519 10.294 1.080 9.496 -0.8059 0.8183 0.4707 50540TIP3 H222520 10.349 1.192 9.411 -0.1439 0.0894 -0.0858 50541TIP3 OH222521 1.679 3.484 10.204 0.1397 -0.2593 -0.3822 50541TIP3 H122522 1.746 3.494 10.136 0.4267 -1.1656 -0.2562 50541TIP3 H222523 1.596 3.504 10.160 0.5229 1.2899 -0.4303 50542TIP3 OH222524 1.400 5.954 3.370 -0.0968 -0.1635 -0.1246 50542TIP3 H122525 1.461 5.883 3.348 -0.8019 -0.7112 -0.3706 50542TIP3 H222526 1.409 5.966 3.464 -0.2789 -0.8849 -0.0077 50543TIP3 OH222527 1.657 2.739 2.897 0.3808 -0.1367 -0.4915 50543TIP3 H122528 1.690 2.827 2.915 1.5057 -0.7380 0.5494 50543TIP3 H222529 1.567 2.740 2.932 0.8963 0.1687 0.8956 50544TIP3 OH222530 7.947 9.815 4.711 -0.2353 0.8766 0.2636 50544TIP3 H122531 7.989 9.814 4.797 0.1966 0.9250 0.0578 50544TIP3 H222532 7.899 9.732 4.706 2.5873 -0.8321 -0.8032 50545TIP3 OH222533 3.154 9.254 2.381 0.9874 0.2988 0.2540 50545TIP3 H122534 3.166 9.203 2.461 0.5246 0.6417 0.5501 50545TIP3 H222535 3.069 9.297 2.393 1.1153 0.6925 -0.2305 50546TIP3 OH222536 8.457 1.439 5.110 -0.9135 -0.2040 0.5630 50546TIP3 H122537 8.444 1.515 5.166 -0.8166 -1.0633 1.7872 50546TIP3 H222538 8.387 1.444 5.045 0.0741 1.8277 -0.4465 50547TIP3 OH222539 1.014 5.018 14.733 -0.3067 0.3896 0.2503 50547TIP3 H122540 0.942 5.074 14.704 -1.2726 -0.7533 0.3281 50547TIP3 H222541 0.982 4.929 14.717 0.8126 -0.1580 0.9528 50548TIP3 OH222542 0.729 5.875 11.393 -0.8206 -0.1542 -0.1488 50548TIP3 H122543 0.813 5.920 11.393 -1.2506 0.6672 0.1136 50548TIP3 H222544 0.689 5.900 11.310 -0.1068 -1.9304 -1.0893 50549TIP3 OH222545 10.142 11.895 13.719 0.1325 -0.4126 -0.4697 50549TIP3 H122546 10.217 11.944 13.753 0.2876 -0.2578 -1.0210 50549TIP3 H222547 10.177 11.846 13.645 -0.6006 0.8112 -1.6876 50550TIP3 OH222548 10.724 10.952 10.695 0.0725 -0.1285 -0.1168 50550TIP3 H122549 10.752 11.012 10.764 1.0715 -0.2943 -0.3509 50550TIP3 H222550 10.669 11.004 10.637 -1.2613 -0.1376 1.1012 50551TIP3 OH222551 4.525 2.760 1.044 0.3707 0.3779 -0.4215 50551TIP3 H122552 4.592 2.697 1.017 0.3491 0.3034 -0.2969 50551TIP3 H222553 4.503 2.736 1.134 -0.8840 -0.4999 -0.9529 50552TIP3 OH222554 0.546 12.109 4.020 -0.0760 0.1318 -0.1146 50552TIP3 H122555 0.511 0.068 3.987 -0.6879 -0.0920 -0.0391 50552TIP3 H222556 0.635 12.106 3.987 0.1216 1.0541 0.2849 50553TIP3 OH222557 4.800 8.117 13.364 -0.4176 0.3979 0.0192 50553TIP3 H122558 4.852 8.133 13.442 -0.5420 -1.9038 0.6713 50553TIP3 H222559 4.862 8.080 13.301 -0.8259 -0.4109 0.0697 50554TIP3 OH222560 0.661 2.045 2.287 -0.0607 -0.1795 -0.2893 50554TIP3 H122561 0.647 2.138 2.304 -0.9550 0.0081 -1.8549 50554TIP3 H222562 0.749 2.041 2.249 0.0925 -0.0161 0.0414 50555TIP3 OH222563 4.722 10.743 15.252 0.1050 -0.4616 -0.0180 50555TIP3 H122564 4.694 10.787 15.171 0.1757 0.3218 0.3663 50555TIP3 H222565 4.804 10.701 15.230 0.2242 -0.0840 -0.3043 50556TIP3 OH222566 8.193 8.189 2.068 -0.2699 0.5206 -0.0593 50556TIP3 H122567 8.106 8.220 2.042 0.5345 2.0612 -1.0201 50556TIP3 H222568 8.223 8.252 2.134 -0.0793 -0.3260 0.6953 50557TIP3 OH222569 8.869 1.018 0.821 0.0415 0.1471 -0.0052 50557TIP3 H122570 8.899 1.109 0.823 -1.0896 0.5247 1.6575 50557TIP3 H222571 8.841 1.004 0.730 2.6516 0.5762 -0.9762 50558TIP3 OH222572 4.488 11.293 12.905 -0.9161 0.0728 -0.2119 50558TIP3 H122573 4.481 11.206 12.944 2.3904 -0.4825 -0.5623 50558TIP3 H222574 4.528 11.277 12.819 -0.4272 1.9321 -0.3732 50559TIP3 OH222575 0.558 10.114 0.485 0.2958 -0.3893 0.3163 50559TIP3 H122576 0.527 10.138 0.572 -0.3766 -2.8904 0.8469 50559TIP3 H222577 0.499 10.160 0.425 -1.1857 -1.0084 1.2488 50560TIP3 OH222578 4.078 1.326 11.226 -0.0660 0.1067 0.4269 50560TIP3 H122579 4.008 1.383 11.259 0.9374 1.1395 0.8414 50560TIP3 H222580 4.035 1.242 11.211 -0.3700 -1.1302 6.0546 50561TIP3 OH222581 0.099 9.922 10.441 0.1919 -0.0837 0.4534 50561TIP3 H122582 0.182 9.897 10.482 -0.3303 0.4612 1.9210 50561TIP3 H222583 0.091 10.016 10.459 -1.6429 -0.4880 2.0465 50562TIP3 OH222584 5.601 10.573 10.793 -0.2871 -0.4270 -0.3569 50562TIP3 H122585 5.643 10.548 10.876 -1.1991 1.2333 0.6665 50562TIP3 H222586 5.597 10.492 10.743 -0.7963 -1.7615 1.7030 50563TIP3 OH222587 1.195 8.479 3.597 -0.4156 0.9331 0.2505 50563TIP3 H122588 1.288 8.462 3.612 -0.3140 1.0783 -0.2188 50563TIP3 H222589 1.187 8.492 3.503 -0.9348 0.7927 0.2702 50564TIP3 OH222590 10.844 1.879 4.833 -0.4131 -0.4743 -0.0301 50564TIP3 H122591 10.905 1.807 4.819 0.6403 0.3428 0.2485 50564TIP3 H222592 10.804 1.893 4.747 0.1182 -0.7279 -0.3206 50565TIP3 OH222593 10.846 9.136 14.535 0.3822 -0.0013 0.0446 50565TIP3 H122594 10.878 9.208 14.589 -0.6663 -0.1005 0.8200 50565TIP3 H222595 10.897 9.060 14.564 0.4026 0.1161 0.3192 50566TIP3 OH222596 4.388 7.499 0.422 -0.0895 -0.4387 -0.4679 50566TIP3 H122597 4.331 7.575 0.433 0.5149 0.0023 -0.3243 50566TIP3 H222598 4.462 7.532 0.372 0.0030 -1.0273 -0.7246 50567TIP3 OH222599 6.070 1.720 1.705 0.9233 -0.2931 -0.2295 50567TIP3 H122600 6.041 1.810 1.696 0.0498 -0.4459 0.8833 50567TIP3 H222601 6.155 1.717 1.660 0.5334 0.8457 -1.0634 50568TIP3 OH222602 6.725 9.172 9.842 0.3618 0.1713 0.7914 50568TIP3 H122603 6.775 9.101 9.883 0.7429 0.4469 0.8095 50568TIP3 H222604 6.676 9.129 9.772 0.4152 -0.1485 0.9487 50569TIP3 OH222605 11.735 8.288 4.918 0.6040 -0.1956 -0.5973 50569TIP3 H122606 11.690 8.212 4.881 -1.0117 0.1263 0.5603 50569TIP3 H222607 11.671 8.359 4.912 1.4167 0.6185 -0.0057 50570TIP3 OH222608 10.796 1.524 12.495 0.4662 0.2051 -0.1715 50570TIP3 H122609 10.813 1.437 12.532 1.3302 0.7821 0.8406 50570TIP3 H222610 10.700 1.529 12.488 0.2215 0.1405 2.2692 50571TIP3 OH222611 10.928 8.979 2.715 -0.5844 0.0371 -0.2047 50571TIP3 H122612 10.964 9.015 2.797 -1.9474 0.1579 0.3714 50571TIP3 H222613 10.865 8.913 2.744 1.0028 -2.0307 -1.2300 50572TIP3 OH222614 2.810 1.099 2.539 0.4699 -0.1249 -0.6437 50572TIP3 H122615 2.792 1.159 2.611 -0.3472 -1.8062 0.6305 50572TIP3 H222616 2.865 1.149 2.479 -0.1153 1.8492 0.3759 50573TIP3 OH222617 2.312 8.577 9.411 0.2935 0.1577 -0.0640 50573TIP3 H122618 2.389 8.535 9.449 1.3000 1.8373 -0.1152 50573TIP3 H222619 2.240 8.516 9.427 1.8419 -2.1213 -1.2446 50574TIP3 OH222620 12.043 8.526 12.495 0.3076 0.2243 0.4915 50574TIP3 H122621 12.093 8.466 12.549 0.4311 -1.6415 -1.5338 50574TIP3 H222622 12.109 8.580 12.452 0.3509 0.2645 0.6077 50575TIP3 OH222623 4.893 3.951 2.891 -0.0886 0.1296 -0.1992 50575TIP3 H122624 4.972 3.906 2.922 -0.1289 -0.3931 -0.8392 50575TIP3 H222625 4.867 3.903 2.813 -0.3802 1.0086 -0.6581 50576TIP3 OH222626 11.858 10.831 12.033 0.1208 0.2578 0.6919 50576TIP3 H122627 11.853 10.923 12.059 0.0781 0.3120 0.4906 50576TIP3 H222628 11.952 10.813 12.027 0.1740 0.9853 -1.7264 50577TIP3 OH222629 3.818 9.638 0.150 0.0958 0.2359 0.4594 50577TIP3 H122630 3.867 9.586 0.086 -1.0368 -0.5027 0.1534 50577TIP3 H222631 3.880 9.652 0.222 0.5054 -1.4263 0.4867 50578TIP3 OH222632 0.608 2.229 11.632 0.9541 -0.3725 -0.5803 50578TIP3 H122633 0.677 2.220 11.567 0.5155 -0.8622 -0.9789 50578TIP3 H222634 0.528 2.203 11.587 0.5252 0.0467 -0.0802 50579TIP3 OH222635 10.791 0.342 9.337 0.1774 -0.1250 0.2984 50579TIP3 H122636 10.766 0.325 9.246 -3.1591 0.3746 0.9590 50579TIP3 H222637 10.787 0.256 9.379 -1.5096 0.0228 0.5402 50580TIP3 OH222638 10.355 8.501 13.625 0.2751 0.5042 0.2503 50580TIP3 H122639 10.379 8.560 13.696 0.7151 1.0234 -0.3200 50580TIP3 H222640 10.267 8.470 13.648 0.2048 1.0606 0.7626 50581TIP3 OH222641 1.697 2.549 4.385 -0.4935 -0.6714 -0.0866 50581TIP3 H122642 1.684 2.640 4.360 0.8210 -0.5579 -0.4112 50581TIP3 H222643 1.759 2.514 4.320 -1.9424 -2.1729 -0.7604 50582TIP3 OH222644 9.303 1.541 3.439 0.2970 -0.4761 0.2365 50582TIP3 H122645 9.250 1.618 3.420 1.4953 0.5158 0.7759 50582TIP3 H222646 9.283 1.480 3.369 1.3874 1.4116 -1.8529 50583TIP3 OH222647 6.451 0.483 1.883 0.0662 -0.6411 0.1438 50583TIP3 H122648 6.514 0.541 1.926 -0.2562 -1.8789 2.4688 50583TIP3 H222649 6.365 0.517 1.909 -0.2103 -0.1806 -1.3025 50584TIP3 OH222650 5.747 1.134 10.040 0.4616 0.2382 0.3149 50584TIP3 H122651 5.827 1.178 10.070 0.5986 -0.5712 1.1860 50584TIP3 H222652 5.684 1.149 10.110 0.4821 -0.8440 0.5817 50585TIP3 OH222653 10.644 1.561 10.856 -0.3148 -0.1988 0.3917 50585TIP3 H122654 10.660 1.617 10.780 0.9454 -1.3892 -0.2642 50585TIP3 H222655 10.549 1.546 10.856 -0.4837 0.8036 -0.2117 50586TIP3 OH222656 0.921 0.419 1.067 -0.5768 0.8449 0.1209 50586TIP3 H122657 0.876 0.371 0.997 0.5758 -1.9410 1.1262 50586TIP3 H222658 0.854 0.476 1.104 -3.0883 -2.2347 0.7893 50587TIP3 OH222659 1.871 2.498 2.306 -0.8334 0.3773 0.2244 50587TIP3 H122660 1.894 2.455 2.223 1.6545 -1.4483 1.7015 50587TIP3 H222661 1.834 2.428 2.359 0.3865 0.7550 1.6317 50588TIP3 OH222662 6.841 11.540 15.228 0.5179 -0.4598 0.2909 50588TIP3 H122663 6.848 11.537 15.323 0.3796 -2.3606 0.2817 50588TIP3 H222664 6.891 11.464 15.198 0.8644 0.3063 -1.1902 50589TIP3 OH222665 2.300 10.524 3.529 -0.2946 -0.3394 0.6196 50589TIP3 H122666 2.303 10.576 3.610 -0.1268 0.3852 0.1524 50589TIP3 H222667 2.360 10.569 3.470 0.0615 -1.2192 0.2905 50590TIP3 OH222668 2.865 7.052 12.269 1.0941 0.0393 0.0744 50590TIP3 H122669 2.802 7.082 12.204 1.3258 2.4649 0.8697 50590TIP3 H222670 2.836 6.963 12.291 -1.7847 0.8742 0.0879 50591TIP3 OH222671 7.119 9.439 14.857 -0.6037 1.0232 -0.6025 50591TIP3 H122672 7.147 9.520 14.900 0.4196 0.1188 0.5248 50591TIP3 H222673 7.052 9.467 14.794 1.9463 3.2143 -2.6111 50592TIP3 OH222674 10.700 4.940 15.038 0.1534 0.6545 0.1190 50592TIP3 H122675 10.762 4.873 15.067 1.7385 1.0440 -2.0955 50592TIP3 H222676 10.742 5.023 15.061 -0.2657 0.9160 -0.0434 50593TIP3 OH222677 1.444 7.753 5.186 -0.6082 0.1103 0.2558 50593TIP3 H122678 1.532 7.774 5.155 -1.3067 -0.8497 -2.7418 50593TIP3 H222679 1.445 7.775 5.279 1.9296 2.7270 -0.2614 50594TIP3 OH222680 8.433 4.549 14.808 0.2767 0.1634 0.3235 50594TIP3 H122681 8.492 4.602 14.755 1.7524 -2.0269 -0.3437 50594TIP3 H222682 8.489 4.511 14.875 -0.5547 -1.1756 0.2926 50595TIP3 OH222683 9.445 5.929 1.941 -0.1802 0.3908 0.2210 50595TIP3 H122684 9.425 5.835 1.940 0.0929 0.3184 1.1448 50595TIP3 H222685 9.439 5.954 2.033 -0.6146 1.3664 -0.0613 50596TIP3 OH222686 6.451 7.540 14.463 -0.2647 0.0255 -0.0392 50596TIP3 H122687 6.433 7.599 14.536 -1.2493 -1.3127 0.8336 50596TIP3 H222688 6.415 7.456 14.490 -0.9613 -0.4413 -2.1938 50597TIP3 OH222689 1.931 7.057 15.237 -0.0557 -0.2651 -0.2013 50597TIP3 H122690 1.847 7.074 15.194 -0.8742 0.4128 1.5656 50597TIP3 H222691 1.934 6.962 15.248 -0.9365 -0.2476 0.3254 50598TIP3 OH222692 11.700 8.088 12.319 0.0660 -0.0862 0.3856 50598TIP3 H122693 11.756 8.161 12.346 1.2993 -1.2302 1.0621 50598TIP3 H222694 11.672 8.110 12.231 -0.4571 1.6898 0.9455 50599TIP3 OH222695 4.215 3.958 1.028 0.4006 -0.1410 -0.1104 50599TIP3 H122696 4.175 3.881 1.070 -0.8968 0.3370 -0.4445 50599TIP3 H222697 4.309 3.945 1.042 0.0844 0.4051 3.7604 50600TIP3 OH222698 6.410 11.547 14.294 -0.3749 -0.1537 -0.1795 50600TIP3 H122699 6.384 11.621 14.239 -0.3017 -1.1670 -1.6501 50600TIP3 H222700 6.328 11.500 14.311 -0.1208 -1.1240 -1.4365 50601TIP3 OH222701 1.303 5.956 11.589 0.1037 0.0274 -0.1496 50601TIP3 H122702 1.297 6.040 11.543 -0.0438 -0.1792 -0.5077 50601TIP3 H222703 1.343 5.896 11.526 -2.6683 -1.0044 -1.0498 50602TIP3 OH222704 11.655 8.919 3.561 -0.1220 -0.0310 0.0003 50602TIP3 H122705 11.717 8.853 3.591 1.1268 0.4802 -1.3309 50602TIP3 H222706 11.637 8.895 3.470 -1.4222 0.1931 0.1772 50603TIP3 OH222707 0.437 5.838 15.242 0.3669 0.7118 0.9719 50603TIP3 H122708 0.427 5.777 15.169 0.0670 2.4036 -0.4592 50603TIP3 H222709 0.390 5.797 15.314 -1.3115 0.0366 -0.4441 50604TIP3 OH222710 7.845 2.915 14.563 -0.3734 -0.7564 -0.3320 50604TIP3 H122711 7.869 2.975 14.493 -1.1448 0.3841 0.3497 50604TIP3 H222712 7.918 2.920 14.625 -0.8817 0.2690 0.2052 50605TIP3 OH222713 10.891 0.130 10.175 -0.5916 -0.4075 -0.3403 50605TIP3 H122714 10.840 0.059 10.213 -0.8278 -0.1504 -0.1807 50605TIP3 H222715 10.948 0.160 10.246 2.7712 -3.3473 -1.4869 50606TIP3 OH222716 3.785 0.264 15.348 0.5837 -1.0085 -0.4465 50606TIP3 H122717 3.805 0.207 15.422 -0.1001 -0.4836 0.1673 50606TIP3 H222718 3.834 0.344 15.366 0.3688 -0.8566 -0.5244 50607TIP3 OH222719 11.444 10.518 4.372 0.0327 -0.3119 -0.8327 50607TIP3 H122720 11.440 10.586 4.305 0.5227 -0.1579 -0.7091 50607TIP3 H222721 11.360 10.474 4.367 -0.4141 0.5116 -0.6938 50608TIP3 OH222722 9.669 8.912 4.541 -0.4159 0.2564 -0.2557 50608TIP3 H122723 9.687 8.819 4.555 -0.0858 0.3548 0.0120 50608TIP3 H222724 9.739 8.957 4.589 0.0384 0.6310 -1.2436 50609TIP3 OH222725 9.903 8.768 10.058 -0.7496 -0.0559 0.3926 50609TIP3 H122726 9.819 8.778 10.102 -0.6436 0.1166 0.5552 50609TIP3 H222727 9.881 8.766 9.965 -0.8522 0.8793 0.3915 50610TIP3 OH222728 9.440 4.383 4.908 -0.4564 0.4498 -0.2905 50610TIP3 H122729 9.512 4.410 4.852 -0.9587 -0.2870 -1.3423 50610TIP3 H222730 9.464 4.413 4.996 1.1441 0.1786 -0.6028 50611TIP3 OH222731 5.321 2.166 10.507 0.0292 0.0631 -0.8012 50611TIP3 H122732 5.271 2.089 10.533 0.0747 -0.3896 -1.9575 50611TIP3 H222733 5.366 2.194 10.586 2.4307 -2.9444 -0.9122 50612TIP3 OH222734 2.022 2.989 13.507 -0.2979 0.6627 0.0863 50612TIP3 H122735 2.007 3.016 13.597 1.9919 2.2534 0.0910 50612TIP3 H222736 2.113 2.961 13.505 -0.5627 -0.2237 -1.5556 50613TIP3 OH222737 10.041 9.589 11.311 0.6364 0.2590 0.4538 50613TIP3 H122738 10.034 9.539 11.229 0.6990 -1.6959 1.5735 50613TIP3 H222739 10.056 9.679 11.283 0.5613 -0.3364 -1.6805 50614TIP3 OH222740 7.033 5.892 3.906 0.0901 -0.0843 -0.4619 50614TIP3 H122741 7.021 5.797 3.911 -2.7454 0.0247 -2.8392 50614TIP3 H222742 7.033 5.921 3.997 -0.2361 -2.2133 0.2791 50615TIP3 OH222743 11.637 0.568 10.779 0.1267 0.4389 0.0474 50615TIP3 H122744 11.667 0.572 10.688 0.8186 0.8546 0.2943 50615TIP3 H222745 11.597 0.481 10.786 2.8745 -0.9166 0.1936 50616TIP3 OH222746 10.946 8.017 12.678 0.4371 -0.0824 0.9589 50616TIP3 H122747 10.860 8.011 12.636 0.7037 0.4468 0.3209 50616TIP3 H222748 10.941 8.095 12.733 -0.5152 -1.7174 3.3946 50617TIP3 OH222749 2.140 3.479 0.156 -0.0451 -0.1424 -0.6140 50617TIP3 H122750 2.172 3.418 0.089 1.8840 1.3807 -1.1868 50617TIP3 H222751 2.153 3.566 0.117 -1.8466 0.7090 0.5332 50618TIP3 OH222752 11.201 8.075 10.888 -0.0432 -0.1790 0.0191 50618TIP3 H122753 11.140 8.097 10.817 -0.2726 -1.4548 -0.1953 50618TIP3 H222754 11.288 8.095 10.852 -0.3071 3.2947 0.9068 50619TIP3 OH222755 4.979 6.479 13.612 -0.0992 -0.0548 -0.1557 50619TIP3 H122756 4.925 6.552 13.581 0.7838 1.7108 2.1499 50619TIP3 H222757 5.062 6.491 13.566 -0.6725 -1.0678 -1.5341 50620TIP3 OH222758 4.203 4.417 11.434 -0.1743 0.6882 1.1635 50620TIP3 H122759 4.217 4.509 11.413 -0.8195 0.5333 -0.0478 50620TIP3 H222760 4.277 4.393 11.490 1.0671 1.4319 -0.0909 50621TIP3 OH222761 5.431 10.886 12.116 0.0396 -0.1816 -0.4349 50621TIP3 H122762 5.372 10.960 12.105 -1.5023 -1.1205 1.0118 50621TIP3 H222763 5.516 10.925 12.134 -0.4356 1.2069 -1.0808 50622TIP3 OH222764 6.170 0.571 1.898 0.3821 0.0817 -0.2065 50622TIP3 H122765 6.107 0.535 1.960 0.3031 0.0403 -0.3099 50622TIP3 H222766 6.138 0.659 1.879 0.8695 0.4069 0.4563 50623TIP3 OH222767 6.569 10.625 10.120 -0.3111 0.7759 -0.6199 50623TIP3 H122768 6.554 10.712 10.084 -0.0018 0.9504 -0.3327 50623TIP3 H222769 6.663 10.612 10.114 -0.5216 -0.3280 -2.4435 50624TIP3 OH222770 3.414 3.201 11.163 0.1859 -0.5162 -0.4313 50624TIP3 H122771 3.322 3.216 11.143 0.1709 0.2224 0.1760 50624TIP3 H222772 3.449 3.287 11.187 0.5350 -1.1048 1.3157 50625TIP3 OH222773 5.812 8.098 13.259 0.1313 -0.1596 -0.7338 50625TIP3 H122774 5.753 8.024 13.254 1.2126 -1.0545 -0.7145 50625TIP3 H222775 5.900 8.059 13.255 0.7409 1.0261 0.3346 50626TIP3 OH222776 3.698 1.034 14.621 0.0475 -0.2581 0.2616 50626TIP3 H122777 3.666 1.103 14.564 0.5665 0.3329 0.6613 50626TIP3 H222778 3.687 0.953 14.571 1.9424 0.3999 -1.3211 50627TIP3 OH222779 8.937 11.118 9.562 0.2416 -0.1943 0.0831 50627TIP3 H122780 8.991 11.195 9.582 -0.1355 -0.1567 0.9989 50627TIP3 H222781 8.894 11.139 9.479 -0.6643 1.0238 0.8390 50628TIP3 OH222782 5.824 10.234 2.921 0.3936 0.0688 0.0268 50628TIP3 H122783 5.907 10.254 2.878 0.0927 0.5608 -0.3277 50628TIP3 H222784 5.811 10.140 2.904 1.1379 -0.1419 0.5497 50629TIP3 OH222785 10.422 2.089 12.408 -0.1781 0.2942 -1.1354 50629TIP3 H122786 10.435 2.137 12.490 1.6448 -0.1196 -1.1448 50629TIP3 H222787 10.358 2.021 12.430 1.1318 -0.5306 0.2715 50630TIP3 OH222788 6.584 1.091 9.525 0.7657 -0.4652 0.6786 50630TIP3 H122789 6.639 1.093 9.446 0.1355 -0.4219 0.2304 50630TIP3 H222790 6.522 1.164 9.513 -0.1729 -1.2483 0.5806 50631TIP3 OH222791 9.296 12.057 0.723 0.3140 0.6764 -0.3039 50631TIP3 H122792 9.361 12.118 0.688 0.5454 0.9031 0.4918 50631TIP3 H222793 9.251 12.022 0.646 3.0642 -1.4144 -1.1190 50632TIP3 OH222794 5.065 7.566 13.743 0.0957 -0.5681 0.1389 50632TIP3 H122795 5.159 7.552 13.738 0.4579 1.2334 0.9307 50632TIP3 H222796 5.031 7.535 13.660 1.3047 -1.7810 0.0680 50633TIP3 OH222797 8.789 3.719 10.632 -0.2028 0.3031 -0.2001 50633TIP3 H122798 8.853 3.673 10.686 0.1351 0.6239 -0.3268 50633TIP3 H222799 8.776 3.661 10.556 -1.1303 -0.4371 0.5008 50634TIP3 OH222800 9.317 8.644 5.378 0.1386 -0.6382 -0.7632 50634TIP3 H122801 9.277 8.726 5.406 -1.4053 -1.6518 0.1650 50634TIP3 H222802 9.296 8.637 5.285 -2.7649 -1.5383 -0.1468 50635TIP3 OH222803 2.205 7.114 10.955 -0.6614 -1.0787 -0.1498 50635TIP3 H122804 2.184 7.112 11.049 -2.0480 0.8573 -0.3748 50635TIP3 H222805 2.274 7.179 10.948 -0.5139 -1.2707 -0.4817 50636TIP3 OH222806 4.230 1.365 2.874 -0.2998 -0.6181 0.0738 50636TIP3 H122807 4.220 1.416 2.955 -2.8687 -0.9955 0.0817 50636TIP3 H222808 4.234 1.274 2.903 0.8727 -0.6437 -0.1314 50637TIP3 OH222809 2.696 10.081 2.744 0.4129 0.8497 -0.1079 50637TIP3 H122810 2.614 10.054 2.785 -0.4192 1.5627 -1.2306 50637TIP3 H222811 2.736 10.142 2.806 -0.1126 0.8076 0.2749 50638TIP3 OH222812 4.386 4.173 4.616 0.3071 0.0367 -0.1184 50638TIP3 H122813 4.452 4.104 4.613 -0.4988 -0.9785 2.6571 50638TIP3 H222814 4.304 4.127 4.634 -0.9315 1.4202 -1.8571 50639TIP3 OH222815 4.533 2.406 4.264 -0.0022 -0.7279 -0.0164 50639TIP3 H122816 4.543 2.324 4.311 1.3014 -1.1053 -0.8890 50639TIP3 H222817 4.470 2.387 4.194 -1.2801 -0.3971 1.0047 50640TIP3 OH222818 10.859 3.338 5.027 -0.5635 0.6164 0.7271 50640TIP3 H122819 10.870 3.289 5.108 1.8468 1.3650 0.9456 50640TIP3 H222820 10.767 3.366 5.028 -1.0268 -0.7929 2.3406 50641TIP3 OH222821 7.496 2.469 3.295 -0.7073 -0.5737 0.0794 50641TIP3 H122822 7.524 2.545 3.245 -1.9836 -0.0558 0.1263 50641TIP3 H222823 7.578 2.422 3.314 -0.0166 0.1907 -0.8817 50642TIP3 OH222824 8.291 1.730 14.516 -0.5487 0.6460 0.2282 50642TIP3 H122825 8.287 1.644 14.558 0.6315 2.3114 4.1810 50642TIP3 H222826 8.366 1.725 14.457 -0.2129 -0.8919 0.7504 50643TIP3 OH222827 0.778 4.845 1.717 0.0190 -0.0990 -0.2576 50643TIP3 H122828 0.839 4.890 1.775 -0.8259 0.2511 0.3746 50643TIP3 H222829 0.718 4.914 1.686 0.0235 -0.4088 -0.9886 50644TIP3 OH222830 11.484 9.103 0.178 -0.4108 -0.2952 0.2188 50644TIP3 H122831 11.576 9.121 0.164 -0.6787 -0.1944 -1.6517 50644TIP3 H222832 11.472 9.109 0.273 2.0777 -3.1482 0.8863 50645TIP3 OH222833 8.862 9.291 4.164 -0.4791 -0.2509 0.3277 50645TIP3 H122834 8.911 9.306 4.084 1.1036 -1.0291 1.1126 50645TIP3 H222835 8.770 9.293 4.137 0.0246 -0.6183 -1.5088 50646TIP3 OH222836 3.737 8.987 0.940 0.1998 1.0713 0.5147 50646TIP3 H122837 3.734 9.025 1.028 -1.2020 -2.0481 1.9453 50646TIP3 H222838 3.778 8.902 0.952 0.7444 0.8934 -2.0621 50647TIP3 OH222839 8.433 4.953 0.673 0.0284 0.0641 -0.1275 50647TIP3 H122840 8.348 4.994 0.654 0.0487 0.2738 0.2243 50647TIP3 H222841 8.410 4.867 0.708 -0.1608 1.0938 2.4883 50648TIP3 OH222842 5.512 5.527 14.007 -0.2808 0.3801 -0.3850 50648TIP3 H122843 5.441 5.535 14.070 -0.4648 -0.5487 -0.4536 50648TIP3 H222844 5.470 5.494 13.927 0.4709 -2.2088 0.1927 50649TIP3 OH222845 0.108 4.160 14.907 -0.3745 0.1303 0.5355 50649TIP3 H122846 0.143 4.071 14.905 0.4034 0.4471 -0.4689 50649TIP3 H222847 0.184 4.216 14.893 -1.0887 0.8899 -0.4620 50650TIP3 OH222848 0.130 3.065 1.320 -0.7816 0.0958 -0.5265 50650TIP3 H122849 0.166 2.976 1.327 0.0921 0.4045 -0.8944 50650TIP3 H222850 0.149 3.091 1.230 1.0851 1.5122 0.1987 50651TIP3 OH222851 9.045 5.767 12.643 -0.1250 0.2632 -0.2910 50651TIP3 H122852 9.123 5.813 12.611 1.0122 -1.1624 0.2719 50651TIP3 H222853 9.035 5.692 12.583 0.6048 -1.0835 1.1924 50652TIP3 OH222854 6.030 1.869 13.719 -0.3934 -0.2748 -0.2070 50652TIP3 H122855 6.000 1.818 13.794 0.3789 -2.5991 -1.3992 50652TIP3 H222856 6.088 1.936 13.757 0.9708 -2.1597 1.2134 50653TIP3 OH222857 2.292 4.332 12.444 0.0936 -0.2455 0.0300 50653TIP3 H122858 2.344 4.353 12.522 -1.5208 -0.2671 1.1853 50653TIP3 H222859 2.232 4.264 12.474 -0.5576 -0.2596 -1.2540 50654TIP3 OH222860 5.106 11.584 14.001 -0.1243 -0.1777 -0.3838 50654TIP3 H122861 5.082 11.522 13.931 2.0284 -1.4178 -0.0918 50654TIP3 H222862 5.031 11.582 14.061 -0.3216 -2.1797 -0.6291 50655TIP3 OH222863 3.202 11.902 10.401 0.0010 0.3136 0.0704 50655TIP3 H122864 3.122 11.953 10.410 0.2378 0.6480 0.3078 50655TIP3 H222865 3.267 11.964 10.369 0.3004 0.1772 0.4028 50656TIP3 OH222866 4.754 9.574 14.483 1.0322 0.0952 -0.4224 50656TIP3 H122867 4.766 9.645 14.421 -0.4316 1.9406 1.2749 50656TIP3 H222868 4.832 9.578 14.539 -0.2856 2.3514 1.4295 50657TIP3 OH222869 9.333 2.718 3.291 -0.7022 -0.4719 -0.2299 50657TIP3 H122870 9.413 2.736 3.340 0.8095 -0.8096 -2.4004 50657TIP3 H222871 9.314 2.626 3.309 1.3007 -1.3401 -2.0983 50658TIP3 OH222872 7.717 10.378 4.936 0.5833 0.6177 -0.4448 50658TIP3 H122873 7.634 10.421 4.960 0.2772 -0.0494 -0.2845 50658TIP3 H222874 7.781 10.416 4.996 0.0375 -0.2022 0.6808 50659TIP3 OH222875 7.628 11.671 9.284 0.0958 -0.1618 -0.2493 50659TIP3 H122876 7.594 11.693 9.371 0.3550 0.2612 -0.2513 50659TIP3 H222877 7.612 11.749 9.231 0.3331 -0.2554 -0.4637 50660TIP3 OH222878 1.646 1.619 2.913 0.1229 -0.2270 0.1764 50660TIP3 H122879 1.715 1.576 2.863 0.2500 0.8487 -0.5989 50660TIP3 H222880 1.566 1.571 2.889 -0.2274 1.6180 -2.9074 50661TIP3 OH222881 5.394 9.962 12.380 -0.0028 0.2339 0.6532 50661TIP3 H122882 5.378 10.032 12.443 1.3105 0.7920 0.3967 50661TIP3 H222883 5.446 10.004 12.311 0.8084 -0.9795 0.5016 50662TIP3 OH222884 11.298 9.912 2.179 0.2169 0.0446 -0.0688 50662TIP3 H122885 11.324 9.842 2.119 0.9945 1.4379 -1.4176 50662TIP3 H222886 11.286 9.868 2.263 -1.1361 -2.0217 -1.2534 50663TIP3 OH222887 10.791 3.175 3.178 0.3346 -0.7321 0.4242 50663TIP3 H122888 10.711 3.171 3.230 0.4990 -1.8534 0.6159 50663TIP3 H222889 10.824 3.264 3.191 0.3308 -0.9480 2.1806 50664TIP3 OH222890 5.285 1.336 12.275 0.2701 -0.2802 0.0122 50664TIP3 H122891 5.263 1.357 12.184 -1.9045 1.0705 0.7748 50664TIP3 H222892 5.233 1.398 12.327 -0.5559 -2.6821 2.2504 50665TIP3 OH222893 0.045 12.089 10.287 0.3678 0.3959 0.0224 50665TIP3 H122894 12.088 12.038 10.287 0.1796 0.6464 -1.6648 50665TIP3 H222895 0.029 0.037 10.348 0.2417 -0.9078 1.5816 50666TIP3 OH222896 1.813 9.104 14.337 -0.1475 -0.3725 -0.9271 50666TIP3 H122897 1.761 9.179 14.368 0.5830 0.0310 -0.6345 50666TIP3 H222898 1.823 9.120 14.244 1.6250 0.9585 -0.5615 50667TIP3 OH222899 4.224 3.304 13.747 0.4420 -0.3264 -0.4670 50667TIP3 H122900 4.294 3.362 13.718 0.5606 0.3462 1.0425 50667TIP3 H222901 4.249 3.217 13.715 1.4391 0.0806 -0.8082 50668TIP3 OH222902 11.926 9.654 15.113 -0.5029 0.1429 0.1635 50668TIP3 H122903 11.931 9.558 15.113 0.5865 0.1906 0.0341 50668TIP3 H222904 11.927 9.678 15.206 -0.0421 0.0553 0.1834 50669TIP3 OH222905 2.381 7.520 10.182 0.0848 -0.0952 -0.1978 50669TIP3 H122906 2.381 7.469 10.101 -1.1378 -1.3159 0.5374 50669TIP3 H222907 2.315 7.479 10.237 0.9068 0.6877 1.4613 50670TIP3 OH222908 2.636 3.795 15.174 -0.2483 -0.4075 -0.1576 50670TIP3 H122909 2.554 3.785 15.223 -1.1421 -0.1268 -1.5309 50670TIP3 H222910 2.699 3.740 15.221 -1.9496 -2.9562 -0.6521 50671TIP3 OH222911 8.826 11.391 15.428 -0.0058 0.2122 -0.1878 50671TIP3 H122912 8.845 11.422 0.055 1.5896 1.4634 -0.9328 50671TIP3 H222913 8.756 11.448 15.397 0.1979 0.4905 -0.1330 50672TIP3 OH222914 3.289 9.066 3.402 -0.0376 -0.1584 -0.1943 50672TIP3 H122915 3.212 9.017 3.373 -0.3820 0.5238 -0.4375 50672TIP3 H222916 3.309 9.124 3.329 0.7668 -0.3912 -0.1679 50673TIP3 OH222917 3.830 4.142 11.049 0.1262 0.2430 -0.1123 50673TIP3 H122918 3.813 4.134 11.143 3.4159 -0.5201 0.5330 50673TIP3 H222919 3.756 4.192 11.016 -1.6481 -0.3151 2.6920 50674TIP3 OH222920 7.377 9.087 2.174 0.1174 -1.1690 -0.2602 50674TIP3 H122921 7.425 9.084 2.091 2.5008 1.2926 0.8992 50674TIP3 H222922 7.312 9.156 2.161 -0.4881 -1.7719 -0.5078 50675TIP3 OH222923 5.202 4.404 0.755 -0.0599 0.9057 0.4454 50675TIP3 H122924 5.152 4.485 0.771 -0.0340 0.6341 2.0786 50675TIP3 H222925 5.269 4.430 0.692 -0.6243 1.9252 0.2268 50676TIP3 OH222926 11.845 11.902 0.282 -0.4300 0.0174 0.1467 50676TIP3 H122927 11.776 11.850 0.324 1.5341 -1.0223 2.3336 50676TIP3 H222928 11.876 11.847 0.210 -0.2831 -0.6102 0.6753 50677TIP3 OH222929 9.521 4.166 4.626 0.2449 0.2018 -0.3824 50677TIP3 H122930 9.589 4.159 4.694 1.0782 1.6001 -1.0224 50677TIP3 H222931 9.565 4.210 4.554 -1.0139 -0.0373 -1.3167 50678TIP3 OH222932 8.666 9.856 14.779 0.3093 0.0827 -0.1945 50678TIP3 H122933 8.745 9.896 14.814 -1.0399 1.8464 1.0464 50678TIP3 H222934 8.639 9.914 14.707 0.5615 -0.9782 -1.1841 50679TIP3 OH222935 5.870 4.192 2.581 0.2652 -1.0362 0.4595 50679TIP3 H122936 5.837 4.192 2.671 1.0395 -0.6800 0.7528 50679TIP3 H222937 5.966 4.196 2.590 0.3361 -0.4860 -0.3792 50680TIP3 OH222938 8.451 8.339 2.632 0.5379 -0.4358 -0.3658 50680TIP3 H122939 8.406 8.255 2.627 -0.8960 0.2974 -0.5057 50680TIP3 H222940 8.457 8.359 2.725 -0.0453 -0.2407 -0.3647 50681TIP3 OH222941 11.553 9.280 4.667 -0.4247 -0.1847 -0.0699 50681TIP3 H122942 11.642 9.306 4.690 -0.0549 -0.0125 -1.6001 50681TIP3 H222943 11.562 9.229 4.586 -1.8040 0.7133 -0.8416 50682TIP3 OH222944 11.364 8.329 14.587 -0.2966 -0.2411 -0.5126 50682TIP3 H122945 11.271 8.353 14.582 -0.6506 -0.2951 3.1621 50682TIP3 H222946 11.409 8.395 14.535 -2.1635 1.8584 0.3774 50683TIP3 OH222947 10.292 10.380 2.873 -0.1070 -0.0766 -0.2126 50683TIP3 H122948 10.378 10.359 2.836 0.0553 -0.2349 0.2405 50683TIP3 H222949 10.231 10.369 2.800 0.2532 -0.0041 -0.5278 50684TIP3 OH222950 10.970 3.632 14.685 -0.2706 0.0249 0.1917 50684TIP3 H122951 10.966 3.542 14.716 0.0080 -0.1651 -0.3170 50684TIP3 H222952 11.002 3.682 14.760 -2.0631 -0.0148 1.0321 50685TIP3 OH222953 1.384 10.585 12.420 -0.1350 -0.0751 -0.0959 50685TIP3 H122954 1.356 10.559 12.508 1.4030 0.4751 0.5960 50685TIP3 H222955 1.377 10.504 12.368 -0.2715 -0.6096 0.7353 50686TIP3 OH222956 12.029 2.657 11.229 -0.3110 -0.3672 0.0002 50686TIP3 H122957 12.013 2.564 11.219 0.5071 -0.5122 -0.0603 50686TIP3 H222958 12.051 2.688 11.141 1.2800 -0.5114 0.3088 50687TIP3 OH222959 3.602 5.265 1.647 0.3784 0.0753 1.3806 50687TIP3 H122960 3.526 5.222 1.687 0.9306 -1.5164 0.8098 50687TIP3 H222961 3.678 5.224 1.690 0.9566 -0.6214 -0.2207 50688TIP3 OH222962 4.480 4.520 13.685 0.3553 0.7158 0.1485 50688TIP3 H122963 4.472 4.533 13.780 -1.5418 1.0702 -0.0376 50688TIP3 H222964 4.496 4.607 13.650 0.0430 0.7280 0.0399 50689TIP3 OH222965 2.429 11.647 11.261 0.0405 -0.4536 0.0263 50689TIP3 H122966 2.391 11.654 11.348 0.2150 -0.0300 0.0701 50689TIP3 H222967 2.388 11.570 11.223 1.4300 -1.8480 1.2112 50690TIP3 OH222968 6.841 9.402 4.096 0.1570 0.3320 0.8065 50690TIP3 H122969 6.774 9.417 4.028 1.9590 -3.0571 -2.1038 50690TIP3 H222970 6.922 9.436 4.058 0.6992 1.5429 2.9142 50691TIP3 OH222971 8.562 8.197 15.247 0.2458 -0.6093 -0.4685 50691TIP3 H122972 8.491 8.153 15.201 1.3052 -0.9019 -1.8850 50691TIP3 H222973 8.529 8.210 15.336 -1.3076 -1.3384 -0.9145 50692TIP3 OH222974 10.328 4.573 15.275 -0.9356 0.0320 -0.3291 50692TIP3 H122975 10.267 4.623 15.220 -2.2105 -0.9441 0.1390 50692TIP3 H222976 10.351 4.497 15.221 -0.8684 -0.0753 -0.1479 50693TIP3 OH222977 11.583 2.253 3.103 0.6160 0.2893 0.1141 50693TIP3 H122978 11.491 2.246 3.077 0.3070 -1.1477 1.4478 50693TIP3 H222979 11.581 2.304 3.185 0.8831 -0.6135 0.6948 50694TIP3 OH222980 5.148 5.809 11.508 -0.3310 -1.0035 0.0949 50694TIP3 H122981 5.105 5.734 11.548 -2.8905 0.1304 -0.3407 50694TIP3 H222982 5.172 5.779 11.420 -1.4765 -1.2696 -0.1329 50695TIP3 OH222983 5.512 1.264 0.167 -0.8371 -0.5884 -0.0024 50695TIP3 H122984 5.580 1.212 0.124 1.0510 -1.2730 3.4362 50695TIP3 H222985 5.436 1.207 0.170 0.1004 -1.8553 0.5719 50696TIP3 OH222986 2.315 9.473 6.543 -0.1509 0.0593 -0.3071 50696TIP3 H122987 2.250 9.402 6.549 -2.0249 1.8017 2.2041 50696TIP3 H222988 2.393 9.438 6.587 -0.8455 -0.6854 0.3731 50697TIP3 OH222989 5.768 2.658 0.237 0.1307 -0.1421 -0.0351 50697TIP3 H122990 5.863 2.649 0.229 0.1363 -0.0484 -0.0680 50697TIP3 H222991 5.743 2.589 0.298 0.5555 1.4735 2.1086 50698TIP3 OH222992 7.429 10.087 10.462 0.2518 -0.1562 0.1328 50698TIP3 H122993 7.386 10.102 10.377 -1.3854 1.4569 1.1586 50698TIP3 H222994 7.404 9.998 10.486 -0.7555 -0.0214 -0.3184 50699TIP3 OH222995 10.548 0.914 14.931 -0.1659 -0.3000 0.5066 50699TIP3 H122996 10.549 0.820 14.914 0.3602 -0.3096 0.5646 50699TIP3 H222997 10.475 0.947 14.879 -0.9504 -0.8747 1.2222 50700TIP3 OH222998 0.008 4.394 10.850 -0.3468 0.4949 -0.2968 50700TIP3 H122999 0.017 4.490 10.848 -1.8303 0.7077 1.0793 50700TIP3 H223000 12.039 4.379 10.831 -0.5339 -0.5399 1.2842 50701TIP3 OH223001 1.862 1.203 3.840 -0.0591 0.1307 0.0238 50701TIP3 H123002 1.798 1.136 3.813 0.3022 -0.0539 -0.3898 50701TIP3 H223003 1.940 1.153 3.863 0.1566 0.4022 -0.1199 50702TIP3 OH223004 8.721 3.893 2.395 -0.7771 0.0261 0.2395 50702TIP3 H123005 8.693 3.899 2.486 -2.2172 1.8804 -0.2712 50702TIP3 H223006 8.685 3.810 2.364 -0.4497 -0.5239 1.2753 50703TIP3 OH223007 4.832 0.818 2.944 0.4028 -0.1352 -0.1962 50703TIP3 H123008 4.876 0.738 2.971 -0.4938 -0.4836 0.2400 50703TIP3 H223009 4.874 0.841 2.861 1.2424 -0.5842 0.0957 50704TIP3 OH223010 11.061 7.766 1.333 0.2279 -0.3452 0.1824 50704TIP3 H123011 11.135 7.717 1.368 0.5312 -0.6585 -0.8388 50704TIP3 H223012 11.005 7.700 1.293 -0.3192 -0.0489 0.4494 50705TIP3 OH223013 1.766 11.015 14.335 -0.4082 -0.3171 0.6043 50705TIP3 H123014 1.704 11.033 14.406 -0.8779 0.9216 -0.0845 50705TIP3 H223015 1.714 10.967 14.270 -0.5054 0.1893 0.2963 50706TIP3 OH223016 11.080 10.959 5.820 -0.5773 -0.4111 -0.3253 50706TIP3 H123017 10.987 10.968 5.836 0.0146 2.8757 2.2961 50706TIP3 H223018 11.098 11.019 5.748 -0.5856 -2.1444 -1.8622 50707TIP3 OH223019 4.893 10.045 14.650 0.1117 -0.2542 0.2140 50707TIP3 H123020 4.827 9.985 14.685 -1.5111 0.6459 -1.1894 50707TIP3 H223021 4.850 10.130 14.649 1.5685 0.5042 -0.0384 50708TIP3 OH223022 4.673 2.362 2.656 -0.8319 -0.0615 0.3435 50708TIP3 H123023 4.642 2.274 2.632 -1.1704 -0.1804 1.1829 50708TIP3 H223024 4.593 2.410 2.679 -0.6270 0.4023 0.0965 50709TIP3 OH223025 1.222 2.663 15.326 0.1752 0.1446 0.4920 50709TIP3 H123026 1.221 2.608 15.248 -0.3747 1.5894 -0.5615 50709TIP3 H223027 1.163 2.618 15.387 0.0860 -0.6572 -0.1588 50710TIP3 OH223028 8.751 4.282 3.959 -0.2162 -0.2435 0.2515 50710TIP3 H123029 8.843 4.255 3.961 0.9216 2.9641 -1.2395 50710TIP3 H223030 8.734 4.315 4.048 0.2787 -0.2824 0.3643 50711TIP3 OH223031 9.948 5.485 15.085 -0.0856 0.3515 -0.6188 50711TIP3 H123032 9.935 5.445 15.172 0.6701 -0.9119 -1.0617 50711TIP3 H223033 9.984 5.571 15.104 1.4160 -0.4346 0.3214 50712TIP3 OH223034 3.918 5.864 11.684 -0.6176 0.3219 0.0721 50712TIP3 H123035 3.867 5.790 11.718 1.6694 -0.8449 1.1882 50712TIP3 H223036 3.984 5.880 11.752 1.7450 0.4317 -2.1146 50713TIP3 OH223037 10.212 10.390 4.576 0.3225 0.2565 -0.5078 50713TIP3 H123038 10.193 10.299 4.600 -0.0426 0.3009 -0.6175 50713TIP3 H223039 10.198 10.439 4.657 -0.4419 0.3424 -0.6836 50714TIP3 OH223040 10.766 11.313 13.380 0.4075 0.1169 0.0642 50714TIP3 H123041 10.696 11.284 13.438 -0.8028 1.3210 -0.7393 50714TIP3 H223042 10.744 11.275 13.295 1.1999 -0.1889 -0.0100 50715TIP3 OH223043 1.895 8.191 1.686 -0.0592 0.1835 -0.0358 50715TIP3 H123044 1.829 8.257 1.663 0.4550 1.5677 2.1429 50715TIP3 H223045 1.975 8.242 1.700 0.9464 -1.2106 -0.5065 50716TIP3 OH223046 5.227 6.195 13.023 0.2510 -0.3196 0.3218 50716TIP3 H123047 5.235 6.114 13.073 1.2886 -0.9927 -0.9043 50716TIP3 H223048 5.255 6.263 13.085 -0.9177 -0.8108 1.4603 50717TIP3 OH223049 11.159 5.111 4.013 -0.4541 0.1378 0.2487 50717TIP3 H123050 11.123 5.040 4.066 1.5539 -1.7851 -0.7796 50717TIP3 H223051 11.163 5.074 3.924 4.5942 -0.2360 0.3565 50718TIP3 OH223052 9.583 5.593 13.218 0.1463 -0.3209 -0.4255 50718TIP3 H123053 9.668 5.619 13.182 0.7290 2.2498 2.3552 50718TIP3 H223054 9.604 5.538 13.293 -0.7191 -0.7810 -0.5104 50719TIP3 OH223055 10.803 9.419 5.093 0.4349 0.1882 0.2631 50719TIP3 H123056 10.718 9.434 5.134 0.1531 -0.1653 -0.1880 50719TIP3 H223057 10.866 9.425 5.165 0.2773 2.7211 0.2701 50720TIP3 OH223058 2.798 10.665 14.573 -0.2806 0.2295 0.0480 50720TIP3 H123059 2.745 10.605 14.521 -0.6165 0.1897 0.4342 50720TIP3 H223060 2.748 10.677 14.654 1.6049 -2.1091 1.7159 50721TIP3 OH223061 8.449 8.137 14.078 -0.1505 0.3369 0.0423 50721TIP3 H123062 8.499 8.200 14.130 1.0442 -0.7084 0.2282 50721TIP3 H223063 8.449 8.174 13.990 -0.3352 1.0713 0.3367 50722TIP3 OH223064 12.057 3.180 2.045 -0.3084 0.0065 -0.0566 50722TIP3 H123065 12.090 3.268 2.028 -0.6272 0.2096 0.3502 50722TIP3 H223066 12.119 3.142 2.107 2.0112 -1.4723 -3.0231 50723TIP3 OH223067 5.850 9.015 13.149 0.3547 0.1831 0.4827 50723TIP3 H123068 5.773 8.960 13.164 0.8703 -1.0326 -0.9961 50723TIP3 H223069 5.922 8.968 13.192 0.3364 1.1670 1.6188 50724TIP3 OH223070 5.785 5.222 10.297 0.3373 0.2359 0.1464 50724TIP3 H123071 5.709 5.163 10.299 -0.0920 0.7515 -0.7562 50724TIP3 H223072 5.768 5.285 10.367 0.5363 -0.3745 0.7591 50725TIP3 OH223073 8.124 6.057 12.803 -0.3815 0.2512 0.3923 50725TIP3 H123074 8.212 6.024 12.819 -0.4856 0.4190 1.3904 50725TIP3 H223075 8.074 6.032 12.881 -0.5543 2.4228 1.0495 50726TIP3 OH223076 5.608 1.444 1.630 0.1391 0.0519 0.0593 50726TIP3 H123077 5.544 1.488 1.686 -0.5007 -0.3208 -0.3734 50726TIP3 H223078 5.556 1.397 1.565 0.8540 -0.1425 -0.3905 50727TIP3 OH223079 10.796 11.838 11.236 -0.0154 -0.7654 0.2768 50727TIP3 H123080 10.778 11.745 11.223 -1.4736 -0.4284 -0.2759 50727TIP3 H223081 10.799 11.874 11.147 0.1674 -0.2265 0.5011 50728TIP3 OH223082 1.915 7.894 5.166 -0.2609 0.3812 -0.2871 50728TIP3 H123083 1.939 7.802 5.162 -1.2170 0.1271 -0.3886 50728TIP3 H223084 1.930 7.919 5.257 -0.4029 0.0193 -0.1654 50729TIP3 OH223085 1.919 1.138 0.398 -0.0054 -0.1768 0.3886 50729TIP3 H123086 1.988 1.202 0.382 1.6336 -1.9803 -0.0860 50729TIP3 H223087 1.965 1.061 0.432 -1.8395 -1.2906 0.4828 50730TIP3 OH223088 8.558 7.070 14.196 -0.1134 0.2682 0.1283 50730TIP3 H123089 8.494 7.068 14.266 0.1278 -0.7601 0.3387 50730TIP3 H223090 8.607 6.989 14.206 0.0146 0.1663 -1.1514 50731TIP3 OH223091 7.263 3.004 3.035 -0.5920 0.1054 -0.1195 50731TIP3 H123092 7.213 3.048 2.967 1.2914 -0.3907 -1.9485 50731TIP3 H223093 7.201 2.943 3.075 -1.6312 -0.0082 -1.8135 50732TIP3 OH223094 8.598 6.734 13.967 -0.6471 0.6441 -0.2908 50732TIP3 H123095 8.569 6.716 13.877 1.3349 0.2014 -0.8952 50732TIP3 H223096 8.520 6.768 14.011 -1.1641 2.9624 -2.7474 50733TIP3 OH223097 9.169 1.893 4.060 0.1886 -0.7091 0.4400 50733TIP3 H123098 9.153 1.823 3.996 1.1898 0.2092 -0.8481 50733TIP3 H223099 9.084 1.906 4.102 -1.2826 0.5205 -2.6204 50734TIP3 OH223100 12.019 0.182 4.564 -0.1821 0.3679 0.2598 50734TIP3 H123101 11.944 0.174 4.623 -1.1393 -3.7623 -1.2133 50734TIP3 H223102 11.986 0.236 4.492 -1.6893 -1.1009 -0.2025 50735TIP3 OH223103 6.249 3.970 4.853 0.1645 -0.5916 -0.4027 50735TIP3 H123104 6.232 3.907 4.783 -0.5773 -1.4351 0.4965 50735TIP3 H223105 6.188 3.945 4.922 1.4980 -0.3689 0.9092 50736TIP3 OH223106 7.240 0.964 11.809 0.1609 -0.2047 -0.2335 50736TIP3 H123107 7.205 0.975 11.720 0.1656 1.1840 -0.0850 50736TIP3 H223108 7.168 0.992 11.866 1.4663 2.8103 0.0814 50737TIP3 OH223109 1.858 4.625 15.155 0.2171 -0.4057 0.2374 50737TIP3 H123110 1.931 4.640 15.215 -0.8746 -0.0546 1.5278 50737TIP3 H223111 1.865 4.694 15.090 1.4488 -0.8137 -0.0807 50738TIP3 OH223112 7.456 5.910 11.116 -0.1818 0.7557 0.2373 50738TIP3 H123113 7.380 5.899 11.060 1.0408 -0.6665 -1.2374 50738TIP3 H223114 7.462 5.829 11.166 1.2956 0.0839 -0.9312 50739TIP3 OH223115 5.873 3.188 13.436 0.0854 0.3351 0.2643 50739TIP3 H123116 5.943 3.137 13.394 1.2334 1.1109 1.1970 50739TIP3 H223117 5.792 3.144 13.408 0.7425 0.8432 -2.8319 50740TIP3 OH223118 7.284 1.034 8.920 -0.1173 -0.4901 -0.5445 50740TIP3 H123119 7.354 0.969 8.927 -0.6729 -0.9796 0.7479 50740TIP3 H223120 7.206 0.989 8.951 -0.4009 0.9822 1.0244 50741TIP3 OH223121 6.047 4.931 14.377 -0.1960 0.0092 -0.5812 50741TIP3 H123122 6.118 4.917 14.440 -0.2577 3.1899 0.3731 50741TIP3 H223123 5.979 4.869 14.404 1.2719 -1.4759 -0.0725 50742TIP3 OH223124 4.318 11.187 1.444 -0.0295 -0.1225 0.4178 50742TIP3 H123125 4.233 11.223 1.472 0.6940 0.5921 1.7809 50742TIP3 H223126 4.358 11.154 1.524 1.2949 0.2026 -0.0835 50743TIP3 OH223127 9.640 5.438 10.145 1.0877 0.0612 0.3881 50743TIP3 H123128 9.655 5.442 10.050 -0.3425 -1.3665 0.0556 50743TIP3 H223129 9.613 5.526 10.169 -0.6900 -0.0705 -0.9577 50744TIP3 OH223130 4.946 2.651 3.098 0.0125 0.5631 0.3692 50744TIP3 H123131 5.034 2.650 3.135 0.4703 -0.6278 -0.6682 50744TIP3 H223132 4.909 2.566 3.123 -0.6196 0.8156 0.2975 50745TIP3 OH223133 0.666 3.430 12.012 -0.2736 -0.1857 -0.4076 50745TIP3 H123134 0.654 3.335 12.019 2.4349 -0.5910 -0.4052 50745TIP3 H223135 0.753 3.441 11.973 -0.8680 2.3169 -1.2432 50746TIP3 OH223136 5.215 5.332 15.158 0.3286 -0.5095 0.5950 50746TIP3 H123137 5.300 5.368 15.182 1.6191 -2.2674 -1.0006 50746TIP3 H223138 5.234 5.270 15.087 -2.3911 -0.3358 -0.4337 50747TIP3 OH223139 10.703 5.649 11.399 0.7948 0.4309 -0.2521 50747TIP3 H123140 10.776 5.710 11.395 -0.4337 2.0513 0.7060 50747TIP3 H223141 10.643 5.688 11.462 -0.8656 -0.8793 -0.9484 50748TIP3 OH223142 3.369 1.087 15.269 -0.5399 0.2506 0.5032 50748TIP3 H123143 3.397 1.177 15.285 0.6575 -0.3731 2.2543 50748TIP3 H223144 3.416 1.060 15.191 -1.6871 1.4272 -0.6418 50749TIP3 OH223145 7.533 9.369 3.339 0.7186 0.3970 0.1703 50749TIP3 H123146 7.451 9.327 3.313 1.4649 -2.0685 1.5561 50749TIP3 H223147 7.586 9.368 3.259 -0.0320 0.6440 -0.3459 50750TIP3 OH223148 9.270 7.420 1.375 0.7656 -0.4753 -0.5702 50750TIP3 H123149 9.317 7.485 1.428 -0.0268 -0.8378 0.6275 50750TIP3 H223150 9.298 7.438 1.285 1.7523 0.5082 -0.1004 50751TIP3 OH223151 7.364 3.133 11.998 0.0516 0.3341 0.6004 50751TIP3 H123152 7.405 3.158 11.915 0.7323 -2.9091 -0.1809 50751TIP3 H223153 7.277 3.100 11.973 0.0520 -0.1685 1.2080 50752TIP3 OH223154 8.200 11.853 14.942 -0.5533 0.3131 0.0843 50752TIP3 H123155 8.215 11.858 14.848 -0.7738 0.1338 0.0376 50752TIP3 H223156 8.288 11.858 14.981 -0.3335 -1.0578 -0.1946 50753TIP3 OH223157 4.059 9.670 5.130 -0.3410 -0.1230 0.1433 50753TIP3 H123158 4.107 9.733 5.184 -1.2608 0.2062 0.5975 50753TIP3 H223159 4.049 9.713 5.045 1.3788 -0.7645 -0.4285 50754TIP3 OH223160 5.284 5.571 4.004 -0.1330 -0.0214 0.0781 50754TIP3 H123161 5.200 5.616 4.002 -0.3917 -0.5363 -0.7558 50754TIP3 H223162 5.341 5.629 4.055 -0.7392 0.7559 -0.1228 50755TIP3 OH223163 4.738 9.997 4.443 0.0035 -0.2178 0.1779 50755TIP3 H123164 4.829 10.022 4.458 -0.3917 -0.2784 3.4563 50755TIP3 H223165 4.695 10.078 4.417 0.4152 0.6093 1.9344 50756TIP3 OH223166 10.710 3.068 10.546 -0.0288 0.3233 0.1257 50756TIP3 H123167 10.763 2.995 10.576 0.2558 -0.1989 -1.5816 50756TIP3 H223168 10.694 3.120 10.625 1.7179 -0.3204 0.9435 50757TIP3 OH223169 0.343 9.418 12.289 -0.1037 0.6882 0.0834 50757TIP3 H123170 0.257 9.398 12.253 -0.3540 1.4421 0.2366 50757TIP3 H223171 0.398 9.344 12.263 -0.5977 0.5867 -0.7113 50758TIP3 OH223172 8.360 4.538 0.492 0.2458 -0.1787 -0.4921 50758TIP3 H123173 8.331 4.628 0.509 1.1574 0.1487 -0.6255 50758TIP3 H223174 8.425 4.547 0.422 0.3836 -0.9383 -0.4656 50759TIP3 OH223175 8.247 7.836 0.288 -0.0906 0.3379 0.4094 50759TIP3 H123176 8.338 7.812 0.305 0.0952 0.1558 -0.8008 50759TIP3 H223177 8.198 7.792 0.358 0.8064 1.1380 1.5883 50760TIP3 OH223178 8.723 9.454 12.837 0.8292 0.6096 0.0810 50760TIP3 H123179 8.771 9.513 12.779 0.7655 0.4079 -0.1807 50760TIP3 H223180 8.780 9.378 12.847 1.2114 1.0082 0.9801 50761TIP3 OH223181 11.578 5.411 3.677 0.4153 -0.2485 0.1590 50761TIP3 H123182 11.646 5.344 3.670 1.2838 0.6848 -0.5281 50761TIP3 H223183 11.610 5.484 3.626 -1.7049 -0.2364 -1.2938 50762TIP3 OH223184 11.789 2.982 4.458 0.3626 0.2113 -0.5071 50762TIP3 H123185 11.793 2.916 4.390 0.9685 -1.2986 0.9185 50762TIP3 H223186 11.875 3.024 4.458 0.2160 0.5213 -0.9322 50763TIP3 OH223187 11.988 7.097 12.456 -0.1579 -0.0368 -0.3238 50763TIP3 H123188 12.027 7.014 12.485 1.1600 0.1728 -1.3659 50763TIP3 H223189 11.961 7.140 12.537 2.0470 -0.1114 0.5252 50764TIP3 OH223190 0.407 8.117 11.762 0.6726 -0.3110 -0.2452 50764TIP3 H123191 0.368 8.036 11.732 3.9039 -1.7932 -0.9255 50764TIP3 H223192 0.419 8.105 11.856 -0.5068 0.1933 -0.0153 50765TIP3 OH223193 8.857 7.049 12.197 -0.1036 0.2218 0.2000 50765TIP3 H123194 8.843 6.954 12.199 -1.5149 0.4054 1.1982 50765TIP3 H223195 8.951 7.060 12.189 -0.0303 -1.2567 -1.3391 50766TIP3 OH223196 11.742 11.067 12.592 -0.0124 -0.4504 0.1623 50766TIP3 H123197 11.703 11.153 12.611 0.2484 -0.5959 1.4646 50766TIP3 H223198 11.689 11.033 12.520 0.0873 0.9312 -0.6061 50767TIP3 OH223199 7.603 1.789 0.121 -0.1272 0.4613 -0.0547 50767TIP3 H123200 7.520 1.775 0.166 -0.3936 1.1628 -0.3102 50767TIP3 H223201 7.579 1.802 0.029 -0.0171 3.1978 0.2122 50768TIP3 OH223202 10.267 10.070 2.016 -0.4297 0.1818 0.0243 50768TIP3 H123203 10.322 10.069 1.937 -0.2978 -2.2114 0.0866 50768TIP3 H223204 10.325 10.040 2.086 -0.5527 2.2676 1.0834 50769TIP3 OH223205 0.675 4.355 6.655 0.0233 1.0093 -0.0578 50769TIP3 H123206 0.737 4.361 6.728 -0.6672 0.2790 0.6133 50769TIP3 H223207 0.590 4.341 6.697 -0.0451 -2.3729 -1.0003 50770TIP3 OH223208 11.111 3.776 13.390 -0.4241 -0.3625 0.4393 50770TIP3 H123209 11.159 3.815 13.463 -0.6483 0.8246 -0.0410 50770TIP3 H223210 11.064 3.849 13.349 -1.5633 -1.2665 0.0643 50771TIP3 OH223211 6.574 10.988 3.064 -0.3094 0.1874 0.2094 50771TIP3 H123212 6.481 11.008 3.059 0.2819 3.5410 -0.1618 50771TIP3 H223213 6.588 10.960 3.154 -1.7977 -1.5960 -0.0481 50772TIP3 OH223214 11.096 0.911 15.449 0.2455 0.1021 0.0836 50772TIP3 H123215 11.109 0.912 15.354 0.5348 -1.7108 0.0742 50772TIP3 H223216 11.021 0.969 0.003 0.2165 0.4295 -1.2398 50773TIP3 OH223217 0.529 6.895 5.111 -0.7329 0.2491 -0.2629 50773TIP3 H123218 0.565 6.812 5.144 0.1089 1.1930 1.3517 50773TIP3 H223219 0.499 6.940 5.190 0.3967 2.1931 -0.8977 50774TIP3 OH223220 2.262 8.904 13.784 0.2141 0.0537 0.2456 50774TIP3 H123221 2.169 8.883 13.790 0.1282 0.3612 0.0318 50774TIP3 H223222 2.271 8.950 13.701 0.5997 -0.1788 0.1558 50775TIP3 OH223223 3.861 5.901 13.073 0.6975 0.3852 -0.3800 50775TIP3 H123224 3.809 5.980 13.086 1.8505 0.8890 1.4448 50775TIP3 H223225 3.874 5.896 12.978 -0.1478 1.8817 -0.5992 50776TIP3 OH223226 7.599 4.589 13.897 0.4543 0.0343 0.3625 50776TIP3 H123227 7.540 4.542 13.838 1.2826 0.1504 -0.5797 50776TIP3 H223228 7.542 4.621 13.967 -0.3449 -1.1786 0.3011 50777TIP3 OH223229 11.150 10.504 10.111 -0.0216 -0.5036 -0.2574 50777TIP3 H123230 11.158 10.414 10.080 2.7561 -0.5787 0.4484 50777TIP3 H223231 11.159 10.498 10.206 -0.2508 0.4789 -0.1634 50778TIP3 OH223232 11.990 10.498 4.838 -0.4180 -0.4236 -0.1491 50778TIP3 H123233 12.053 10.435 4.874 -2.5200 -1.6867 1.4664 50778TIP3 H223234 12.042 10.548 4.774 2.3077 -1.1324 1.3475 50779TIP3 OH223235 3.570 10.413 5.354 0.9013 -1.1327 0.0641 50779TIP3 H123236 3.535 10.434 5.441 -1.1492 -0.2909 -0.8899 50779TIP3 H223237 3.515 10.341 5.323 -0.6709 0.7582 -1.8184 50780TIP3 OH223238 9.785 1.984 11.654 0.1416 0.5872 -0.2764 50780TIP3 H123239 9.876 1.986 11.625 0.5056 -0.1104 0.7639 50780TIP3 H223240 9.751 1.901 11.620 0.3542 0.1182 0.6401 50781TIP3 OH223241 11.837 3.777 3.916 -0.3338 0.0934 -1.0735 50781TIP3 H123242 11.897 3.843 3.880 0.5096 -0.2720 -0.3823 50781TIP3 H223243 11.783 3.750 3.842 1.3272 -0.6111 -2.0834 50782TIP3 OH223244 6.007 2.130 8.619 0.3321 -0.4370 -0.5668 50782TIP3 H123245 5.995 2.224 8.616 -0.8734 -0.5492 0.0616 50782TIP3 H223246 5.918 2.094 8.616 0.5234 -1.4344 2.2812 50783TIP3 OH223247 11.064 0.425 9.309 -0.0847 -0.1658 0.0732 50783TIP3 H123248 11.071 0.489 9.238 -1.5112 -0.6501 -0.5419 50783TIP3 H223249 10.971 0.400 9.309 0.3017 -1.6963 0.7664 50784TIP3 OH223250 10.522 1.310 13.406 0.0729 -0.3167 -0.7345 50784TIP3 H123251 10.503 1.402 13.422 1.1014 -0.6122 3.0096 50784TIP3 H223252 10.618 1.306 13.400 0.1580 -1.2550 0.6829 50785TIP3 OH223253 7.530 4.434 13.125 0.4081 0.1763 -0.3484 50785TIP3 H123254 7.574 4.442 13.041 -0.9017 0.9562 -0.9955 50785TIP3 H223255 7.595 4.395 13.183 2.5988 2.8963 -0.7639 50786TIP3 OH223256 11.412 1.383 0.228 0.1544 0.4686 0.4753 50786TIP3 H123257 11.451 1.430 0.302 -0.9701 0.0273 1.3840 50786TIP3 H223258 11.418 1.291 0.254 0.2350 0.2713 -0.2355 50787TIP3 OH223259 0.587 5.009 5.411 -0.1744 0.3594 0.1125 50787TIP3 H123260 0.545 5.008 5.325 -0.8508 0.4540 0.4424 50787TIP3 H223261 0.679 4.991 5.392 -0.1433 1.3347 -0.7234 50788TIP3 OH223262 5.363 4.979 0.282 0.3164 0.1808 -0.1213 50788TIP3 H123263 5.292 4.925 0.317 1.2653 -0.4018 0.9813 50788TIP3 H223264 5.383 5.040 0.353 0.7566 0.5116 -0.5226 50789TIP3 OH223265 6.253 8.907 11.295 0.0595 -0.1386 0.0307 50789TIP3 H123266 6.231 8.914 11.202 0.4128 -0.0510 -0.0500 50789TIP3 H223267 6.215 8.985 11.335 -1.9398 -1.2150 0.3469 50790TIP3 OH223268 9.556 4.118 15.187 0.1200 -0.7619 -0.2154 50790TIP3 H123269 9.575 4.164 15.269 0.2627 -1.9885 0.4721 50790TIP3 H223270 9.611 4.160 15.121 -1.6828 1.8018 -0.2227 50791TIP3 OH223271 10.142 3.382 4.473 -0.7250 -0.0647 -0.3587 50791TIP3 H123272 10.137 3.477 4.463 0.5055 -0.1912 -3.0191 50791TIP3 H223273 10.232 3.366 4.502 -0.9391 -0.4271 0.1207 50792TIP3 OH223274 4.150 10.051 12.025 -0.1003 0.1044 0.7363 50792TIP3 H123275 4.155 10.015 11.936 2.9121 3.2517 -0.6032 50792TIP3 H223276 4.180 9.980 12.082 -0.3938 -1.4217 -0.9193 50793TIP3 OH223277 9.320 3.848 11.872 0.0732 -0.5517 -0.0870 50793TIP3 H123278 9.262 3.923 11.885 0.5112 -0.0681 -0.8669 50793TIP3 H223279 9.402 3.886 11.839 1.2530 -1.0975 2.0540 50794TIP3 OH223280 8.163 10.478 13.398 0.4077 0.1468 0.1152 50794TIP3 H123281 8.081 10.484 13.350 0.4129 0.8235 0.1831 50794TIP3 H223282 8.231 10.498 13.332 0.4567 0.4556 0.2593 50795TIP3 OH223283 2.736 0.125 14.566 -0.0303 0.1349 -0.1474 50795TIP3 H123284 2.687 0.043 14.576 0.2664 -0.2990 -1.9207 50795TIP3 H223285 2.685 0.177 14.504 0.4424 0.7566 -0.0342 50796TIP3 OH223286 7.392 9.601 2.467 -0.5086 -0.0659 0.3314 50796TIP3 H123287 7.410 9.513 2.433 2.2126 0.0668 1.1413 50796TIP3 H223288 7.305 9.595 2.506 -1.1733 -1.8545 -1.2924 50797TIP3 OH223289 10.896 1.866 10.749 0.0688 -0.5268 -0.4160 50797TIP3 H123290 10.918 1.822 10.667 1.9551 0.5923 -0.5745 50797TIP3 H223291 10.907 1.798 10.816 3.2010 -0.3581 -0.6229 50798TIP3 OH223292 4.161 6.307 12.319 -0.0216 0.1405 -0.9332 50798TIP3 H123293 4.249 6.269 12.311 -0.7755 -1.8239 -0.5743 50798TIP3 H223294 4.127 6.308 12.229 0.5561 1.4939 -1.1628 50799TIP3 OH223295 4.246 8.010 14.047 0.0202 -0.2682 -0.3444 50799TIP3 H123296 4.178 7.997 14.113 -2.7065 1.6568 -2.5330 50799TIP3 H223297 4.281 8.097 14.065 0.4825 -0.4213 -0.4701 50800TIP3 OH223298 8.855 9.895 4.396 -0.3021 0.7934 0.0549 50800TIP3 H123299 8.913 9.824 4.424 -0.8551 0.2992 -0.0413 50800TIP3 H223300 8.914 9.968 4.377 0.1734 0.8048 1.4754 50801TIP3 OH223301 9.649 6.551 11.280 0.6810 0.2785 -0.1988 50801TIP3 H123302 9.740 6.522 11.289 0.8692 0.6865 -0.7222 50801TIP3 H223303 9.655 6.645 11.263 0.1946 0.1749 -0.9840 50802TIP3 OH223304 9.513 2.292 14.151 0.2815 -0.0121 0.1330 50802TIP3 H123305 9.535 2.201 14.135 -0.6657 0.2013 -2.9888 50802TIP3 H223306 9.536 2.338 14.071 -2.7474 1.7765 0.0981 50803TIP3 OH223307 9.971 8.722 3.263 0.0589 0.0232 -0.6081 50803TIP3 H123308 9.931 8.659 3.204 0.4117 -2.3049 1.4481 50803TIP3 H223309 10.056 8.741 3.223 0.4796 -1.8317 -0.6927 50804TIP3 OH223310 12.025 7.825 15.179 -0.1889 0.0533 0.2325 50804TIP3 H123311 11.952 7.865 15.227 0.4765 0.0633 1.2760 50804TIP3 H223312 12.061 7.760 15.240 0.4607 -0.1933 -0.3993 50805TIP3 OH223313 5.978 2.817 3.665 -0.3859 -0.5144 0.1928 50805TIP3 H123314 5.986 2.722 3.653 0.5846 -0.6575 1.7500 50805TIP3 H223315 5.886 2.836 3.646 -0.2054 -1.4709 -1.8659 50806TIP3 OH223316 4.011 7.047 11.948 -0.1911 -0.9485 0.5391 50806TIP3 H123317 4.077 7.114 11.968 0.5809 -1.6185 0.2782 50806TIP3 H223318 4.048 7.000 11.873 0.2330 -2.9798 1.9661 50807TIP3 OH223319 3.960 0.124 4.325 -0.0363 0.1735 -0.1660 50807TIP3 H123320 3.990 0.037 4.353 2.0003 0.9221 0.1301 50807TIP3 H223321 4.033 0.160 4.276 -1.0864 1.5130 -0.8180 50808TIP3 OH223322 6.110 4.168 1.165 -0.1111 -0.1998 -0.2889 50808TIP3 H123323 6.059 4.110 1.110 -0.5518 0.5118 -0.6476 50808TIP3 H223324 6.111 4.252 1.118 0.9709 -0.0626 -0.0503 50809TIP3 OH223325 11.434 10.417 14.902 0.2193 0.2349 0.6983 50809TIP3 H123326 11.359 10.366 14.868 0.3216 1.5539 -1.7498 50809TIP3 H223327 11.504 10.400 14.839 1.0797 1.3115 1.3411 50810TIP3 OH223328 8.554 0.120 4.223 0.0999 -1.0157 0.0073 50810TIP3 H123329 8.461 0.136 4.211 0.3623 -0.6975 -2.1980 50810TIP3 H223330 8.595 0.206 4.208 0.8059 -1.3971 -0.3427 50811TIP3 OH223331 10.511 1.361 1.837 -0.0404 0.6335 0.6186 50811TIP3 H123332 10.573 1.299 1.876 1.0845 2.0545 1.1912 50811TIP3 H223333 10.507 1.337 1.745 -1.7756 -2.0124 1.2797 50812TIP3 OH223334 4.637 4.371 14.479 0.0252 0.2523 0.8467 50812TIP3 H123335 4.572 4.339 14.541 -0.1567 1.6162 1.3959 50812TIP3 H223336 4.677 4.292 14.442 0.8749 -0.6245 3.4540 50813TIP3 OH223337 10.014 10.401 0.755 0.8056 -0.3414 0.7153 50813TIP3 H123338 10.019 10.306 0.751 -1.5483 -0.5384 0.8338 50813TIP3 H223339 10.033 10.431 0.666 0.7928 -0.9766 0.4981 50814TIP3 OH223340 5.036 5.072 14.336 0.1031 -0.8600 -0.4859 50814TIP3 H123341 4.949 5.058 14.375 1.1753 -5.6538 0.8535 50814TIP3 H223342 5.040 5.011 14.263 2.6999 -1.7066 0.2543 50815TIP3 OH223343 2.392 1.321 12.135 -0.2640 0.0601 0.0252 50815TIP3 H123344 2.432 1.392 12.185 2.6499 0.4312 -2.5343 50815TIP3 H223345 2.377 1.252 12.199 1.5397 1.1493 1.7356 50816TIP3 OH223346 0.971 8.055 12.649 0.5238 -0.2323 0.9607 50816TIP3 H123347 0.985 7.962 12.667 -0.6490 -1.0812 -1.8710 50816TIP3 H223348 1.060 8.092 12.647 1.0389 -1.3792 1.6744 50817TIP3 OH223349 5.963 8.393 14.493 -0.1865 0.0545 0.2553 50817TIP3 H123350 5.983 8.332 14.564 0.4038 -0.1696 -0.1033 50817TIP3 H223351 5.983 8.345 14.413 -0.7122 0.3561 -0.0658 50818TIP3 OH223352 6.200 4.490 14.527 0.1294 -0.0178 -0.1923 50818TIP3 H123353 6.286 4.524 14.501 0.3730 -1.5144 -1.4549 50818TIP3 H223354 6.211 4.395 14.529 -1.4981 -0.2382 -0.3886 50819TIP3 OH223355 9.090 6.398 12.304 0.2362 -0.2547 0.3210 50819TIP3 H123356 9.144 6.464 12.349 -1.6808 1.6068 0.0789 50819TIP3 H223357 9.064 6.337 12.372 -0.7862 1.2577 1.3404 50820TIP3 OH223358 2.733 7.085 12.024 -0.8840 0.2220 -0.2076 50820TIP3 H123359 2.793 7.149 11.987 0.8188 -1.0825 0.1865 50820TIP3 H223360 2.766 7.000 11.995 -0.7548 -0.7268 2.4171 50821TIP3 OH223361 9.759 11.563 14.517 0.2734 -0.1364 0.7396 50821TIP3 H123362 9.822 11.628 14.486 0.3271 0.1192 1.3710 50821TIP3 H223363 9.686 11.569 14.456 1.7802 -2.0563 -1.4296 50822TIP3 OH223364 1.257 0.396 11.484 -0.1772 0.2350 0.6445 50822TIP3 H123365 1.323 0.403 11.415 1.4304 0.3944 2.1603 50822TIP3 H223366 1.288 0.454 11.553 -0.7034 -1.4215 2.3379 50823TIP3 OH223367 4.148 1.232 1.475 -0.2823 0.1645 -0.1256 50823TIP3 H123368 4.127 1.175 1.549 -1.5079 0.2878 -0.3652 50823TIP3 H223369 4.071 1.227 1.419 0.2778 0.7763 -0.9570 50824TIP3 OH223370 2.332 6.747 15.224 -0.1587 0.1478 -0.2567 50824TIP3 H123371 2.319 6.699 15.306 0.6392 -1.0218 -0.8060 50824TIP3 H223372 2.344 6.838 15.252 -0.4662 -0.1399 0.8776 50825TIP3 OH223373 7.346 7.972 5.448 -0.0391 -0.2051 -0.6389 50825TIP3 H123374 7.428 8.001 5.488 0.6794 -2.4363 -0.3469 50825TIP3 H223375 7.312 7.906 5.508 -2.1376 0.7153 -0.7217 50826TIP3 OH223376 4.212 1.340 14.477 0.7134 -0.0701 0.5381 50826TIP3 H123377 4.245 1.252 14.455 1.6440 0.6544 -1.1896 50826TIP3 H223378 4.118 1.328 14.486 0.9590 -1.4767 1.6430 50827TIP3 OH223379 3.693 3.316 3.424 -0.7610 -0.2122 -0.2282 50827TIP3 H123380 3.743 3.251 3.473 -3.1102 -2.7242 -0.9359 50827TIP3 H223381 3.680 3.387 3.486 0.3649 -1.1813 1.2051 50828TIP3 OH223382 6.086 1.553 14.959 0.7372 -0.1561 -0.1134 50828TIP3 H123383 6.124 1.470 14.987 2.0601 0.8687 1.2894 50828TIP3 H223384 6.161 1.609 14.939 -0.0373 1.2892 0.7793 50829TIP3 OH223385 5.334 6.846 0.988 -0.4817 -0.3866 -0.5990 50829TIP3 H123386 5.335 6.752 1.001 1.2939 -0.2724 0.4879 50829TIP3 H223387 5.330 6.883 1.077 1.8717 0.4912 -0.7668 50830TIP3 OH223388 10.184 0.042 1.282 -0.6500 -0.1707 0.3630 50830TIP3 H123389 10.122 0.039 1.209 -0.2676 -1.9221 0.0657 50830TIP3 H223390 10.253 12.105 1.257 0.3331 0.4571 1.4607 50831TIP3 OH223391 8.852 6.633 10.694 0.6220 -0.3902 -0.1601 50831TIP3 H123392 8.844 6.551 10.742 4.0449 -0.9997 -0.3844 50831TIP3 H223393 8.832 6.701 10.759 -3.0618 -1.2208 -0.1684 50832TIP3 OH223394 10.880 5.400 4.480 0.0398 -0.3832 -0.5129 50832TIP3 H123395 10.847 5.483 4.445 0.4237 -0.1601 -0.3588 50832TIP3 H223396 10.931 5.426 4.557 -1.6893 -0.9326 0.9051 50833TIP3 OH223397 0.348 0.503 10.670 0.2923 0.7284 -0.0808 50833TIP3 H123398 0.418 0.438 10.675 1.2613 1.8471 1.5431 50833TIP3 H223399 0.388 0.585 10.697 -1.0908 1.8928 -1.3975 50834TIP3 OH223400 0.956 6.168 4.597 -0.6091 0.1151 -0.3901 50834TIP3 H123401 0.887 6.224 4.632 -0.7138 -0.0483 -0.3330 50834TIP3 H223402 0.985 6.212 4.517 1.0744 1.5889 0.9476 50835TIP3 OH223403 6.817 3.756 9.554 0.1984 0.0478 0.1860 50835TIP3 H123404 6.810 3.822 9.484 0.1978 0.1634 0.2947 50835TIP3 H223405 6.810 3.806 9.635 2.2830 0.1911 0.3349 50836TIP3 OH223406 11.480 7.950 11.863 -0.1227 0.1692 0.0047 50836TIP3 H123407 11.573 7.969 11.864 -0.4537 2.0681 0.6758 50836TIP3 H223408 11.467 7.887 11.934 0.4018 1.5637 1.4134 50837TIP3 OH223409 11.373 10.967 11.623 -0.2738 0.2752 -0.1409 50837TIP3 H123410 11.339 10.880 11.601 -0.4180 0.0839 0.7978 50837TIP3 H223411 11.462 10.950 11.656 0.3847 0.6703 -1.6138 50838TIP3 OH223412 2.097 10.618 13.927 0.7185 0.3226 -1.1832 50838TIP3 H123413 2.112 10.542 13.871 0.5844 0.8806 -2.0033 50838TIP3 H223414 2.185 10.646 13.954 0.7096 -0.9196 0.2589 50839TIP3 OH223415 3.476 1.736 13.851 0.0043 0.1505 0.2388 50839TIP3 H123416 3.450 1.652 13.813 -0.9706 1.0037 -1.0861 50839TIP3 H223417 3.515 1.713 13.935 0.1320 -1.6534 -0.2618 50840TIP3 OH223418 9.830 5.667 3.361 -0.4036 -0.1622 -0.3461 50840TIP3 H123419 9.817 5.580 3.399 -0.3695 -1.0978 -2.3420 50840TIP3 H223420 9.742 5.706 3.362 -0.4706 -0.3057 0.3145 50841TIP3 OH223421 2.748 1.486 14.584 0.0792 0.1514 -0.3639 50841TIP3 H123422 2.764 1.565 14.533 0.5284 0.5946 0.4419 50841TIP3 H223423 2.661 1.499 14.623 0.3590 0.4888 0.1703 50842TIP3 OH223424 5.086 1.324 12.907 -0.0768 -0.2589 0.0856 50842TIP3 H123425 5.010 1.360 12.953 -0.8635 -0.6649 -0.8833 50842TIP3 H223426 5.143 1.292 12.977 -0.4312 0.7325 0.8580 50843TIP3 OH223427 4.142 5.169 12.492 0.1033 0.2124 0.6893 50843TIP3 H123428 4.178 5.203 12.410 -0.1996 0.1989 0.5484 50843TIP3 H223429 4.219 5.149 12.546 0.3435 -1.0362 -0.0845 50844TIP3 OH223430 5.913 10.583 4.760 -0.1048 -0.3283 0.1841 50844TIP3 H123431 5.940 10.657 4.705 -0.0461 0.7218 1.5688 50844TIP3 H223432 5.992 10.531 4.771 0.1356 0.0202 0.1205 50845TIP3 OH223433 10.377 5.243 0.066 -0.3999 0.4716 -0.4018 50845TIP3 H123434 10.391 5.209 15.439 -0.3149 3.2052 -1.5629 50845TIP3 H223435 10.449 5.306 0.078 -2.1984 2.5467 0.2432 50846TIP3 OH223436 8.177 9.536 0.774 0.5394 0.4793 0.5989 50846TIP3 H123437 8.160 9.622 0.812 2.3362 0.9990 0.3085 50846TIP3 H223438 8.169 9.550 0.680 0.9595 0.3595 0.5458 50847TIP3 OH223439 7.495 3.711 14.030 0.5116 -0.1315 0.2520 50847TIP3 H123440 7.576 3.683 13.985 0.0102 -1.1179 -0.0728 50847TIP3 H223441 7.510 3.687 14.122 0.6718 -0.1370 0.2259 50848TIP3 OH223442 4.519 0.401 2.233 -0.1436 0.6358 -0.1488 50848TIP3 H123443 4.608 0.413 2.200 -0.1933 0.4254 -0.3662 50848TIP3 H223444 4.528 0.400 2.328 0.2882 -0.8547 -0.1833 50849TIP3 OH223445 8.315 11.588 14.779 0.2379 0.4111 0.4383 50849TIP3 H123446 8.362 11.657 14.731 -1.2171 0.8074 -0.4614 50849TIP3 H223447 8.357 11.507 14.751 -0.7362 0.5971 -1.7879 50850TIP3 OH223448 5.314 1.728 15.146 0.0994 -0.2439 0.3342 50850TIP3 H123449 5.271 1.662 15.200 -1.3539 0.1580 -0.2850 50850TIP3 H223450 5.250 1.749 15.078 2.1448 -1.3449 -2.1118 50851TIP3 OH223451 8.822 11.431 5.129 0.1205 0.5991 0.2217 50851TIP3 H123452 8.829 11.360 5.194 -1.7359 0.2444 0.1077 50851TIP3 H223453 8.736 11.470 5.146 0.6960 2.2002 -0.3682 50852TIP3 OH223454 8.117 0.607 13.609 0.4009 0.5861 -0.2099 50852TIP3 H123455 8.065 0.583 13.532 0.5175 -0.2086 -0.0458 50852TIP3 H223456 8.057 0.660 13.662 0.0170 0.3470 -0.3989 50853TIP3 OH223457 7.548 6.303 12.821 0.0086 -0.3911 0.4860 50853TIP3 H123458 7.574 6.251 12.897 1.5677 -1.5197 -0.7443 50853TIP3 H223459 7.504 6.240 12.763 2.4761 -0.6507 -1.3003 50854TIP3 OH223460 7.981 9.177 11.449 0.8280 0.5763 0.4104 50854TIP3 H123461 8.019 9.165 11.536 0.8591 1.2058 0.4864 50854TIP3 H223462 7.937 9.262 11.454 -0.1812 0.0813 0.1789 50855TIP3 OH223463 1.540 5.234 15.379 0.2513 -0.1168 -0.3025 50855TIP3 H123464 1.453 5.199 15.363 0.1241 0.3039 -0.5422 50855TIP3 H223465 1.526 5.328 15.393 0.6406 -0.0807 -0.1401 50856TIP3 OH223466 9.807 9.762 14.298 0.0235 -0.0215 0.0252 50856TIP3 H123467 9.806 9.676 14.256 0.2196 1.0801 -2.4701 50856TIP3 H223468 9.894 9.770 14.337 1.4691 0.3447 -2.9395 50857TIP3 OH223469 4.313 8.882 15.328 -0.1912 -0.7507 -0.4353 50857TIP3 H123470 4.255 8.863 15.401 -0.5576 -0.3040 -0.6076 50857TIP3 H223471 4.267 8.949 15.277 0.2248 -0.7893 -0.8719 50858TIP3 OH223472 5.545 11.250 10.125 0.3626 0.0693 0.7850 50858TIP3 H123473 5.501 11.201 10.194 2.0945 -0.7761 1.3529 50858TIP3 H223474 5.525 11.342 10.144 1.4151 -0.0876 2.9331 50859TIP3 OH223475 9.129 8.506 2.376 0.5527 -0.2780 -0.3219 50859TIP3 H123476 9.153 8.507 2.469 -0.6041 -0.2798 -0.0078 50859TIP3 H223477 9.038 8.536 2.375 0.0887 -1.6313 -1.3091 50860TIP3 OH223478 11.617 0.617 11.552 0.0150 -0.5114 -0.7352 50860TIP3 H123479 11.598 0.588 11.463 0.9047 -2.8921 -0.2195 50860TIP3 H223480 11.532 0.644 11.588 -1.1121 -3.3956 -1.0193 50861TIP3 OH223481 4.833 5.604 15.117 -0.0105 -0.1994 0.1370 50861TIP3 H123482 4.754 5.634 15.070 0.6450 1.2133 -0.1165 50861TIP3 H223483 4.803 5.529 15.168 -1.3693 -0.1204 -0.4892 50862TIP3 OH223484 11.418 5.091 2.071 0.0584 -0.6197 -0.6213 50862TIP3 H123485 11.470 5.084 2.151 1.2975 -2.0830 -1.5062 50862TIP3 H223486 11.366 5.011 2.068 -2.2321 0.7523 0.1709 50863TIP3 OH223487 10.354 10.297 15.412 -0.7154 0.1139 0.1999 50863TIP3 H123488 10.320 10.224 0.003 -1.0837 -0.0493 -0.2678 50863TIP3 H223489 10.320 10.375 15.457 -1.6687 -0.0467 -0.2281 50864TIP3 OH223490 7.227 2.881 15.042 0.1851 -0.1185 0.0489 50864TIP3 H123491 7.319 2.857 15.041 -0.1161 -1.3303 -0.3830 50864TIP3 H223492 7.201 2.872 15.134 0.5345 0.4665 0.2160 50865TIP3 OH223493 5.694 1.843 14.131 -0.3781 0.0580 0.0739 50865TIP3 H123494 5.764 1.861 14.193 -0.0509 -1.0953 0.0620 50865TIP3 H223495 5.636 1.919 14.137 0.9527 1.1144 -0.0557 50866TIP3 OH223496 5.095 10.091 14.469 0.0310 -0.5222 0.2554 50866TIP3 H123497 5.170 10.049 14.512 -0.1844 0.0849 1.2563 50866TIP3 H223498 5.025 10.088 14.534 0.7813 3.8564 1.5846 50867TIP3 OH223499 8.673 5.440 15.437 -0.5306 -0.1401 -0.1517 50867TIP3 H123500 8.595 5.421 15.385 -2.3481 -0.2576 2.4044 50867TIP3 H223501 8.638 5.469 0.061 2.2233 1.3712 0.5900 50868TIP3 OH223502 5.707 6.038 0.146 -0.0484 0.0042 0.6184 50868TIP3 H123503 5.656 5.981 0.204 0.4681 -1.1063 -0.0035 50868TIP3 H223504 5.798 6.017 0.166 0.1776 1.3190 1.0654 50869TIP3 OH223505 6.415 0.969 1.218 0.2103 0.0635 -0.2202 50869TIP3 H123506 6.506 0.968 1.249 -0.0361 -0.3787 0.5220 50869TIP3 H223507 6.397 1.062 1.203 0.5189 0.2492 0.4730 50870TIP3 OH223508 10.113 8.106 0.133 0.0786 -0.0203 -0.0029 50870TIP3 H123509 10.187 8.163 0.117 0.9942 -1.3953 -0.8388 50870TIP3 H223510 10.142 8.020 0.104 -1.7579 -0.6423 -0.1155 50871TIP3 OH223511 3.865 2.798 10.289 -0.5326 -0.2509 0.3027 50871TIP3 H123512 3.818 2.829 10.366 -3.7418 -2.0734 -0.7676 50871TIP3 H223513 3.905 2.715 10.316 -2.2597 -1.2566 -0.0985 50872TIP3 OH223514 3.604 9.724 11.344 -0.7031 -0.0784 -0.0138 50872TIP3 H123515 3.644 9.724 11.257 0.1148 -0.5318 0.3550 50872TIP3 H223516 3.656 9.662 11.394 0.4750 2.0163 1.5279 50873TIP3 OH223517 1.463 7.180 11.314 -0.1068 0.0008 -0.1263 50873TIP3 H123518 1.421 7.227 11.385 -0.6456 -0.4043 -0.1685 50873TIP3 H223519 1.392 7.158 11.254 0.4794 1.3317 -1.3798 50874TIP3 OH223520 1.030 3.916 5.071 -0.1212 0.5036 0.0274 50874TIP3 H123521 0.951 3.868 5.096 0.4270 -0.1875 0.4735 50874TIP3 H223522 1.099 3.880 5.127 0.8399 -0.0092 -1.4330 50875TIP3 OH223523 11.062 6.042 13.927 0.2176 -0.0651 -0.0889 50875TIP3 H123524 10.979 5.996 13.937 0.8639 -1.5815 -1.3647 50875TIP3 H223525 11.071 6.056 13.833 0.8833 1.1328 0.1270 50876TIP3 OH223526 4.497 8.320 14.350 0.3993 0.3707 -0.4412 50876TIP3 H123527 4.450 8.304 14.432 1.6320 1.0201 0.4068 50876TIP3 H223528 4.470 8.409 14.324 0.4619 0.3949 -0.4252 50877TIP3 OH223529 11.160 8.023 11.177 0.5419 -0.4879 0.0921 50877TIP3 H123530 11.115 8.096 11.220 -0.0720 -1.0725 0.4425 50877TIP3 H223531 11.116 8.014 11.092 -1.0899 -2.0785 1.0603 50878TIP3 OH223532 1.715 11.482 13.878 0.0396 -0.9386 -0.0495 50878TIP3 H123533 1.781 11.539 13.838 1.9826 -3.1647 -0.2536 50878TIP3 H223534 1.742 11.475 13.970 -0.2368 -1.4061 -0.0001 50879TIP3 OH223535 7.059 5.277 11.842 0.0605 -0.2129 -0.1328 50879TIP3 H123536 7.034 5.245 11.929 -0.1302 -0.9926 -0.4648 50879TIP3 H223537 6.993 5.241 11.783 0.1494 0.3688 -0.5925 50880TIP3 OH223538 8.761 6.633 1.003 0.7850 0.0190 -0.1938 50880TIP3 H123539 8.726 6.574 1.069 -1.9287 0.4776 -1.1130 50880TIP3 H223540 8.776 6.715 1.049 -0.4993 0.1542 0.0080 50881TIP3 OH223541 9.326 3.179 10.805 0.0041 0.2265 -0.2452 50881TIP3 H123542 9.387 3.219 10.743 -0.3632 0.5900 -0.3727 50881TIP3 H223543 9.306 3.248 10.868 1.7560 -0.6185 1.3496 50882TIP3 OH223544 1.783 1.060 1.779 -0.0860 0.3733 0.1662 50882TIP3 H123545 1.781 1.010 1.860 2.1467 -0.2133 -0.0775 50882TIP3 H223546 1.739 1.004 1.715 -2.3472 1.0709 1.0235 50883TIP3 OH223547 8.941 11.034 3.668 0.0993 -0.2869 0.8984 50883TIP3 H123548 8.867 10.974 3.677 -1.4194 1.3976 0.3480 50883TIP3 H223549 8.931 11.072 3.581 2.2845 -0.8077 0.3710 50884TIP3 OH223550 9.600 11.439 13.726 0.6942 -0.0380 -0.0945 50884TIP3 H123551 9.590 11.524 13.683 1.3364 0.5418 0.8858 50884TIP3 H223552 9.510 11.408 13.740 0.4644 0.3050 -0.7780 50885TIP3 OH223553 0.309 5.645 5.680 0.5197 -0.6788 0.7678 50885TIP3 H123554 0.292 5.589 5.756 -1.5021 1.8166 2.3227 50885TIP3 H223555 0.285 5.733 5.710 -1.8356 0.2388 -3.1780 50886TIP3 OH223556 12.068 1.893 10.676 0.2104 -0.2389 -0.1087 50886TIP3 H123557 12.105 1.913 10.762 -0.0643 -4.7473 1.2881 50886TIP3 H223558 11.976 1.918 10.683 0.4944 0.7355 0.3627 50887TIP3 OH223559 7.725 9.012 0.059 -0.3137 0.2324 -0.1162 50887TIP3 H123560 7.788 9.056 0.002 -1.1524 0.3664 -0.9669 50887TIP3 H223561 7.644 9.061 0.047 -0.7810 -0.4061 0.3655 50888TIP3 OH223562 6.992 2.793 10.184 -0.6387 -0.0199 0.5649 50888TIP3 H123563 7.040 2.728 10.235 1.1788 -0.2042 -1.2531 50888TIP3 H223564 6.996 2.873 10.237 -1.7007 -0.9538 2.1742 50889TIP3 OH223565 7.980 10.233 10.759 -0.3848 0.2087 -0.1839 50889TIP3 H123566 7.983 10.137 10.757 0.6665 0.2390 -0.5639 50889TIP3 H223567 8.040 10.260 10.690 -1.9003 1.1453 -1.1978 50890TIP3 OH223568 3.194 2.300 13.752 0.0704 -0.0493 0.1443 50890TIP3 H123569 3.257 2.288 13.822 0.5083 0.2095 -0.2025 50890TIP3 H223570 3.177 2.394 13.750 -0.6148 -0.1590 0.4812 50891TIP3 OH223571 8.352 9.213 5.175 -0.2123 -0.4934 -0.2411 50891TIP3 H123572 8.343 9.161 5.095 -0.0505 -0.6180 -0.1773 50891TIP3 H223573 8.263 9.244 5.193 -0.5694 -1.7967 0.4289 50892TIP3 OH223574 2.665 9.442 13.454 -0.1389 -0.0328 0.8570 50892TIP3 H123575 2.701 9.453 13.542 2.6728 -1.1148 -0.0566 50892TIP3 H223576 2.732 9.476 13.395 -2.5347 1.9999 -0.9271 50893TIP3 OH223577 10.898 6.285 10.395 0.0719 0.0127 0.0705 50893TIP3 H123578 10.946 6.365 10.379 0.7837 0.3141 3.1286 50893TIP3 H223579 10.814 6.313 10.433 -0.9168 -0.6452 -1.5044 50894TIP3 OH223580 7.347 3.673 2.529 0.4239 0.9445 -0.5245 50894TIP3 H123581 7.289 3.714 2.593 0.1497 -0.4240 0.1436 50894TIP3 H223582 7.405 3.743 2.501 1.0763 1.4297 1.8376 50895TIP3 OH223583 9.056 0.732 1.806 -1.1017 0.0758 -0.5669 50895TIP3 H123584 8.980 0.778 1.843 0.9158 2.5785 0.8400 50895TIP3 H223585 9.073 0.775 1.722 0.0757 1.2106 0.2030 50896TIP3 OH223586 8.323 11.328 14.186 0.2430 0.4633 0.0563 50896TIP3 H123587 8.411 11.296 14.169 0.4806 0.1603 1.6643 50896TIP3 H223588 8.267 11.277 14.127 0.9766 -0.4888 0.1541 50897TIP3 OH223589 7.344 1.747 13.646 -0.3871 0.0197 -0.2874 50897TIP3 H123590 7.263 1.791 13.620 -1.4857 -1.9304 -0.3226 50897TIP3 H223591 7.374 1.703 13.567 0.3100 0.0829 -0.0692 50898TIP3 OH223592 11.170 0.114 15.328 0.0032 -0.7504 0.4765 50898TIP3 H123593 11.236 0.164 15.376 -1.0863 -0.0225 1.2749 50898TIP3 H223594 11.087 0.139 15.369 -1.2324 1.1600 -2.7557 50899TIP3 OH223595 9.054 5.309 2.242 -0.1495 0.2350 -0.0302 50899TIP3 H123596 9.057 5.299 2.337 -0.0127 -1.0608 -0.1642 50899TIP3 H223597 8.964 5.287 2.218 0.1668 -0.7856 -0.3311 50900TIP3 OH223598 8.763 9.078 12.787 -0.9242 0.3096 0.7074 50900TIP3 H123599 8.804 9.157 12.821 -3.0621 0.5411 3.0749 50900TIP3 H223600 8.676 9.106 12.759 -1.2489 -0.9719 0.3299 50901TIP3 OH223601 2.603 4.084 4.044 0.1892 0.2000 0.2659 50901TIP3 H123602 2.526 4.078 3.986 1.1839 1.9902 -1.3699 50901TIP3 H223603 2.677 4.080 3.984 1.3627 -0.4495 1.7220 50902TIP3 OH223604 4.800 1.945 0.803 -0.5579 0.9672 -0.0589 50902TIP3 H123605 4.746 2.021 0.781 1.0479 1.5233 -2.4276 50902TIP3 H223606 4.857 1.976 0.874 -1.2893 1.3077 0.3926 50903TIP3 OH223607 5.169 8.448 10.040 -0.6770 -0.0415 0.3632 50903TIP3 H123608 5.215 8.378 10.086 -0.9573 -0.2446 0.3343 50903TIP3 H223609 5.100 8.404 9.991 -0.9631 0.2728 0.4789 50904TIP3 OH223610 4.500 0.729 10.810 0.9282 -0.1349 0.0365 50904TIP3 H123611 4.433 0.743 10.877 -2.6037 -0.1713 -3.1598 50904TIP3 H223612 4.467 0.775 10.733 4.4767 -0.5105 -1.9384 50905TIP3 OH223613 5.717 4.682 12.177 0.5423 -0.1160 0.4554 50905TIP3 H123614 5.772 4.760 12.174 0.1837 0.1663 1.0023 50905TIP3 H223615 5.631 4.712 12.148 0.0857 -0.0129 1.8586 50906TIP3 OH223616 11.057 7.886 13.240 0.2825 0.1804 0.2241 50906TIP3 H123617 11.105 7.879 13.157 0.9340 -1.7214 0.7048 50906TIP3 H223618 11.124 7.909 13.305 -0.2348 1.7223 0.2491 50907TIP3 OH223619 0.512 2.282 12.295 -0.6933 -0.0344 -0.1800 50907TIP3 H123620 0.445 2.326 12.348 0.1836 2.0785 -0.7189 50907TIP3 H223621 0.585 2.344 12.292 1.1245 -2.0384 -0.0491 50908TIP3 OH223622 12.054 8.773 9.500 0.4907 0.0056 -0.0544 50908TIP3 H123623 12.088 8.797 9.586 1.1948 1.1804 -0.6431 50908TIP3 H223624 12.014 8.687 9.514 0.3279 0.3030 1.5042 50909TIP3 OH223625 9.325 9.237 11.175 0.0547 -0.8525 -0.2559 50909TIP3 H123626 9.334 9.328 11.148 -0.9918 -1.1037 -1.5600 50909TIP3 H223627 9.232 9.217 11.162 0.1556 -1.9476 0.5500 50910TIP3 OH223628 12.112 9.112 1.349 -0.5817 0.2913 0.4964 50910TIP3 H123629 12.021 9.135 1.367 -0.8404 -0.2901 -0.0095 50910TIP3 H223630 0.033 9.196 1.339 -1.0246 0.5817 0.9113 50911TIP3 OH223631 0.848 1.892 12.437 0.1806 -0.2164 0.4541 50911TIP3 H123632 0.852 1.800 12.409 0.1715 0.0383 -0.4238 50911TIP3 H223633 0.882 1.891 12.527 0.9654 -0.9626 0.1710 50912TIP3 OH223634 7.044 3.956 14.383 -0.2100 -0.2765 -0.8750 50912TIP3 H123635 7.098 3.879 14.365 -1.2039 -1.4036 0.6709 50912TIP3 H223636 7.106 4.023 14.411 0.5376 -1.0536 -0.6299 50913TIP3 OH223637 10.796 9.658 2.591 -0.6544 -0.1104 -0.2259 50913TIP3 H123638 10.756 9.735 2.550 0.0362 -0.4158 -1.5385 50913TIP3 H223639 10.868 9.693 2.644 -0.1226 0.1406 -1.0922 50914TIP3 OH223640 7.252 9.602 4.999 -0.2058 0.3113 0.4430 50914TIP3 H123641 7.299 9.573 4.920 -2.6450 0.0818 -1.0178 50914TIP3 H223642 7.310 9.576 5.071 1.2709 -1.1879 -1.1666 50915TIP3 OH223643 0.280 9.472 13.830 0.2570 -0.1560 0.2185 50915TIP3 H123644 0.346 9.533 13.864 -0.2548 -0.9947 2.9392 50915TIP3 H223645 0.331 9.409 13.779 0.8909 1.9407 -1.9330 50916TIP3 OH223646 1.121 0.528 4.964 -0.0441 0.2388 0.4612 50916TIP3 H123647 1.029 0.524 4.935 -0.1797 -0.1133 0.9124 50916TIP3 H223648 1.170 0.484 4.895 0.0281 2.0378 -0.6696 50917TIP3 OH223649 9.725 1.858 10.437 -0.0839 -0.3802 0.2855 50917TIP3 H123650 9.777 1.911 10.376 -1.9695 -0.6893 -1.7156 50917TIP3 H223651 9.714 1.915 10.514 2.1319 0.1254 0.3141 50918TIP3 OH223652 5.375 4.396 4.937 -0.2285 0.1558 -0.1481 50918TIP3 H123653 5.290 4.353 4.946 0.1108 -0.2043 1.4760 50918TIP3 H223654 5.410 4.402 5.026 0.4101 2.4362 -0.4720 50919TIP3 OH223655 11.754 8.012 13.821 -0.7727 0.5020 0.0836 50919TIP3 H123656 11.659 8.000 13.824 -0.7947 0.7748 0.5602 50919TIP3 H223657 11.788 7.925 13.801 -0.9981 -0.1200 2.2061 50920TIP3 OH223658 11.309 7.914 12.329 0.0571 -0.1181 -0.1911 50920TIP3 H123659 11.269 7.853 12.390 -0.3781 -1.6065 -1.8638 50920TIP3 H223660 11.248 7.988 12.325 -0.0030 -0.0853 0.9727 50921TIP3 OH223661 10.832 6.265 3.817 -0.4707 -0.0643 -0.2822 50921TIP3 H123662 10.799 6.179 3.843 1.4157 -1.1672 -1.3342 50921TIP3 H223663 10.861 6.305 3.900 -0.8072 -0.6851 0.1423 50922TIP3 OH223664 2.376 7.542 12.134 -0.4089 0.6710 -0.2159 50922TIP3 H123665 2.316 7.518 12.064 0.2389 -0.3136 -0.4526 50922TIP3 H223666 2.382 7.637 12.129 0.3514 0.5573 -2.1159 50923TIP3 OH223667 2.148 6.202 14.038 0.0524 0.1229 -0.0438 50923TIP3 H123668 2.125 6.283 13.991 -0.3026 -0.5405 -1.0511 50923TIP3 H223669 2.123 6.132 13.978 0.3249 -0.7443 0.8322 50924TIP3 OH223670 6.854 7.213 11.150 0.3486 0.2591 -0.1450 50924TIP3 H123671 6.936 7.165 11.140 -0.3736 -1.1768 0.4604 50924TIP3 H223672 6.878 7.294 11.196 1.5894 0.4487 -1.0909 50925TIP3 OH223673 1.674 9.495 11.361 0.3461 -0.1040 0.4095 50925TIP3 H123674 1.673 9.402 11.385 -1.8045 -0.4826 -0.8521 50925TIP3 H223675 1.683 9.541 11.445 0.9808 -1.4372 1.1074 50926TIP3 OH223676 10.671 7.273 14.291 -0.3763 0.9062 -0.2194 50926TIP3 H123677 10.609 7.343 14.272 1.2830 1.4739 -4.5898 50926TIP3 H223678 10.649 7.203 14.229 0.1724 -1.1088 1.7059 50927TIP3 OH223679 0.392 5.289 2.918 0.3576 -0.4787 0.0247 50927TIP3 H123680 0.456 5.314 2.851 -1.3390 -0.2959 -1.6008 50927TIP3 H223681 0.440 5.297 3.001 2.9622 -2.0480 -1.1980 50928TIP3 OH223682 8.047 6.033 4.086 -0.2294 0.6658 -0.1010 50928TIP3 H123683 8.066 5.950 4.130 -0.3474 0.7579 0.1268 50928TIP3 H223684 8.100 6.031 4.007 0.4296 0.7467 0.3294 50929TIP3 OH223685 8.961 9.324 12.196 0.2479 -0.5821 -0.0814 50929TIP3 H123686 8.964 9.314 12.291 1.5726 -0.9512 -0.1456 50929TIP3 H223687 9.008 9.248 12.162 3.1356 1.4057 -0.8834 50930TIP3 OH223688 1.568 8.891 12.263 0.1772 0.1985 0.3550 50930TIP3 H123689 1.633 8.850 12.320 1.2723 2.4288 0.8310 50930TIP3 H223690 1.619 8.926 12.190 -0.6756 0.7930 0.0317 50931TIP3 OH223691 0.884 2.486 10.854 -0.1129 -0.0548 -0.0801 50931TIP3 H123692 0.887 2.391 10.850 -0.7833 -0.0351 -1.3188 50931TIP3 H223693 0.971 2.514 10.826 -0.4073 -0.2758 -1.2382 50932TIP3 OH223694 4.941 9.584 12.653 -0.0349 -0.6489 0.2452 50932TIP3 H123695 4.859 9.630 12.671 0.6107 0.1747 1.1873 50932TIP3 H223696 4.918 9.491 12.657 -0.9699 -0.4204 0.2568 50933TIP3 OH223697 7.006 11.317 12.823 0.4013 -0.3855 0.4223 50933TIP3 H123698 6.950 11.242 12.807 -0.4956 0.1811 0.7862 50933TIP3 H223699 6.995 11.336 12.917 -1.2678 1.6100 -0.0904 50934TIP3 OH223700 2.126 11.378 10.342 -0.0727 0.3701 -0.0053 50934TIP3 H123701 2.119 11.387 10.437 -0.2654 -1.1403 0.1451 50934TIP3 H223702 2.039 11.403 10.309 -1.2189 -2.5506 0.5450 50935TIP3 OH223703 7.307 8.865 10.427 0.3784 -0.2555 -0.0381 50935TIP3 H123704 7.362 8.790 10.403 -1.1452 -0.5869 -2.9927 50935TIP3 H223705 7.266 8.839 10.509 -0.7910 -3.1799 -1.3736 50936TIP3 OH223706 9.186 8.507 0.033 0.1906 -0.5398 0.3362 50936TIP3 H123707 9.206 8.422 0.071 -1.3546 -1.2680 -0.3566 50936TIP3 H223708 9.102 8.494 15.449 0.2840 1.1530 -0.4268 50937TIP3 OH223709 11.797 10.912 10.063 -0.1032 -0.1313 -0.1588 50937TIP3 H123710 11.809 11.005 10.048 0.3721 0.4833 3.1667 50937TIP3 H223711 11.703 10.897 10.052 -0.0015 0.3788 -2.0419 50938TIP3 OH223712 5.559 10.273 14.253 -0.6064 -0.4297 -0.3346 50938TIP3 H123713 5.653 10.261 14.244 -0.5833 -1.2829 0.8391 50938TIP3 H223714 5.547 10.312 14.340 -1.2697 0.6833 -0.9040 50939TIP3 OH223715 11.525 8.323 10.543 0.7487 -0.1405 0.3647 50939TIP3 H123716 11.492 8.300 10.457 0.8188 -0.0663 0.3168 50939TIP3 H223717 11.614 8.287 10.545 0.1848 -1.5556 1.0174 50940TIP3 OH223718 11.633 7.235 14.541 0.0944 0.1921 -1.1474 50940TIP3 H123719 11.644 7.159 14.483 -1.7666 0.1847 -1.5627 50940TIP3 H223720 11.575 7.294 14.492 -2.2665 -0.1925 1.0313 50941TIP3 OH223721 6.403 11.457 3.987 -0.5360 -0.2565 0.0759 50941TIP3 H123722 6.402 11.485 3.896 0.1568 -1.6022 -0.3623 50941TIP3 H223723 6.401 11.539 4.037 0.8997 0.5845 -1.1510 50942TIP3 OH223724 1.989 8.762 3.630 -0.5196 0.3676 -0.3916 50942TIP3 H123725 1.936 8.817 3.688 -0.4774 1.5095 -1.3858 50942TIP3 H223726 1.936 8.751 3.552 -0.3924 -0.7732 -0.3330 50943TIP3 OH223727 7.760 5.396 1.017 -0.2057 -0.4905 0.3684 50943TIP3 H123728 7.699 5.464 1.048 -1.3918 -0.3107 -2.0956 50943TIP3 H223729 7.838 5.445 0.991 -0.6834 -0.1525 -0.4822 50944TIP3 OH223730 5.852 1.979 13.538 -0.4924 0.3327 0.2965 50944TIP3 H123731 5.939 1.948 13.565 -0.8896 -0.5955 0.5557 50944TIP3 H223732 5.801 1.899 13.528 -1.5893 0.9185 1.0493 50945TIP3 OH223733 9.596 1.234 4.963 -0.7479 0.3333 -0.4526 50945TIP3 H123734 9.631 1.160 4.913 -0.9231 -0.2041 0.1887 50945TIP3 H223735 9.570 1.195 5.047 1.5388 1.5651 0.9228 50946TIP3 OH223736 2.779 9.113 13.422 -0.8244 0.6522 -0.4113 50946TIP3 H123737 2.756 9.020 13.428 -1.8585 0.9586 0.8127 50946TIP3 H223738 2.769 9.134 13.329 0.9289 -0.8030 -0.9867 50947TIP3 OH223739 1.242 11.289 2.963 -0.3236 -0.0843 0.5157 50947TIP3 H123740 1.175 11.238 3.009 -0.3282 -0.8623 -0.3229 50947TIP3 H223741 1.323 11.240 2.976 -0.2815 -0.1860 -0.0841 50948TIP3 OH223742 11.474 8.684 2.222 0.0125 -0.2002 0.0909 50948TIP3 H123743 11.465 8.669 2.316 -0.4203 0.0277 0.0880 50948TIP3 H223744 11.497 8.777 2.214 1.3882 -0.5229 0.0376 50949TIP3 OH223745 9.050 7.074 12.770 -0.0137 -0.0973 -0.3341 50949TIP3 H123746 8.988 7.109 12.834 -0.9496 -2.5990 0.2400 50949TIP3 H223747 9.136 7.083 12.812 -0.4921 -0.6364 0.8135 50950TIP3 OH223748 11.839 1.075 13.072 -0.2949 0.1662 -0.2390 50950TIP3 H123749 11.798 0.992 13.047 -0.0184 -0.4404 1.2199 50950TIP3 H223750 11.766 1.134 13.089 -0.5012 0.0646 -0.7567 50951TIP3 OH223751 4.190 2.856 14.870 -0.1550 0.2543 0.2323 50951TIP3 H123752 4.283 2.876 14.879 0.2476 -1.3287 -0.1723 50951TIP3 H223753 4.186 2.793 14.798 -1.4553 -0.3036 0.7747 50952TIP3 OH223754 4.683 8.782 12.229 0.0680 0.1595 0.1131 50952TIP3 H123755 4.693 8.810 12.137 -1.4742 -0.1873 -0.1909 50952TIP3 H223756 4.760 8.817 12.273 1.3208 -0.4281 -1.4893 50953TIP3 OH223757 0.675 1.317 9.378 0.3950 -0.3716 -0.0271 50953TIP3 H123758 0.739 1.269 9.430 0.0805 0.7251 1.4651 50953TIP3 H223759 0.697 1.409 9.392 0.5233 -0.0254 -2.2037 50954TIP3 OH223760 0.902 4.952 13.126 -0.0742 0.4591 0.0080 50954TIP3 H123761 0.853 5.033 13.142 -0.0135 0.3069 0.9803 50954TIP3 H223762 0.933 4.924 13.212 1.3963 0.3322 -0.5394 50955TIP3 OH223763 0.019 5.782 3.413 -0.0949 -0.6639 -0.0398 50955TIP3 H123764 12.066 5.774 3.469 0.9628 0.0868 1.5991 50955TIP3 H223765 0.001 5.724 3.338 -1.6028 -1.6167 1.0171 50956TIP3 OH223766 1.715 1.378 0.093 -0.0070 -0.1665 0.1769 50956TIP3 H123767 1.621 1.395 0.098 0.0817 0.4019 -0.0121 50956TIP3 H223768 1.755 1.465 0.104 0.5067 -0.4789 0.7982 50957TIP3 OH223769 5.786 2.139 12.100 0.6221 0.4096 0.4762 50957TIP3 H123770 5.743 2.147 12.015 1.3865 -1.5280 -0.1234 50957TIP3 H223771 5.748 2.061 12.140 2.0736 -0.1628 0.8099 50958TIP3 OH223772 1.720 3.964 14.497 -0.1039 0.2778 0.4191 50958TIP3 H123773 1.772 3.940 14.420 -0.6797 -0.6705 0.3186 50958TIP3 H223774 1.631 3.975 14.464 -0.4087 -0.4053 0.9873 50959TIP3 OH223775 0.977 11.630 0.531 0.1219 0.2041 -0.2285 50959TIP3 H123776 0.895 11.677 0.516 0.0758 -0.1763 -1.1955 50959TIP3 H223777 0.951 11.540 0.547 0.2387 0.4073 1.2884 50960TIP3 OH223778 6.015 2.665 2.983 -0.2968 -0.0403 -0.1722 50960TIP3 H123779 5.953 2.623 2.923 -1.3388 -1.5870 1.8406 50960TIP3 H223780 5.966 2.736 3.023 -0.9354 -1.4039 1.5881 50961TIP3 OH223781 12.003 6.240 1.268 0.1813 0.2603 0.1360 50961TIP3 H123782 11.993 6.334 1.281 1.1164 0.6029 -1.3451 50961TIP3 H223783 11.964 6.200 1.346 -1.3350 1.8195 0.2299 50962TIP3 OH223784 2.618 2.402 11.126 -0.1897 0.2383 0.0302 50962TIP3 H123785 2.629 2.320 11.174 -0.1984 -0.5953 -1.3284 50962TIP3 H223786 2.542 2.388 11.070 -0.0026 1.0500 -0.4545 50963TIP3 OH223787 7.311 4.800 4.576 0.6507 0.0821 0.1999 50963TIP3 H123788 7.330 4.708 4.555 0.4371 -0.0855 0.7320 50963TIP3 H223789 7.376 4.849 4.526 1.5599 -0.4155 0.8638 50964TIP3 OH223790 1.498 9.604 9.003 0.3495 -0.1767 0.3030 50964TIP3 H123791 1.420 9.632 8.956 -1.2332 0.8380 3.2465 50964TIP3 H223792 1.520 9.679 9.059 2.5463 -1.0068 0.6561 50965TIP3 OH223793 0.577 3.463 14.130 0.5270 -0.1717 0.5771 50965TIP3 H123794 0.573 3.446 14.036 -0.9100 -0.3793 0.6631 50965TIP3 H223795 0.503 3.416 14.167 -0.1279 1.5229 1.5588 50966TIP3 OH223796 2.119 1.565 13.924 0.1315 -0.0652 -0.5267 50966TIP3 H123797 2.155 1.500 13.984 -1.0512 -0.3792 -0.1430 50966TIP3 H223798 2.128 1.524 13.837 1.2437 0.1229 -0.5176 50967TIP3 OH223799 10.923 0.258 3.834 -0.1048 0.6519 -1.0166 50967TIP3 H123800 10.991 0.317 3.801 0.4524 0.8305 0.4058 50967TIP3 H223801 10.959 0.170 3.820 1.0388 0.7594 0.8917 50968TIP3 OH223802 10.051 11.585 10.898 -0.1408 0.0266 0.4433 50968TIP3 H123803 10.016 11.508 10.854 0.5007 0.6761 -1.3211 50968TIP3 H223804 10.144 11.565 10.911 0.1066 0.6170 -0.3454 50969TIP3 OH223805 9.656 8.367 2.714 0.3889 0.0787 0.2503 50969TIP3 H123806 9.585 8.322 2.760 -0.8922 2.1302 0.3832 50969TIP3 H223807 9.722 8.382 2.782 0.0450 -0.0215 0.6157 50970TIP3 OH223808 0.910 0.785 13.827 -0.6176 0.0206 -0.2893 50970TIP3 H123809 0.906 0.704 13.878 -0.9209 -0.6464 -1.3408 50970TIP3 H223810 0.903 0.855 13.892 0.8077 -0.7616 0.7582 50971TIP3 OH223811 5.328 5.118 3.337 -0.1714 0.6253 -0.4672 50971TIP3 H123812 5.311 5.197 3.285 -1.0714 -0.1121 -1.3218 50971TIP3 H223813 5.256 5.116 3.400 -0.5585 0.1043 -0.9209 50972TIP3 OH223814 1.753 2.987 1.206 0.2157 0.2190 0.2719 50972TIP3 H123815 1.728 2.899 1.175 0.2329 0.8028 -1.5310 50972TIP3 H223816 1.829 3.010 1.153 -1.8989 2.7443 -2.0179 50973TIP3 OH223817 0.106 2.618 14.877 -0.3337 -0.4891 -0.0323 50973TIP3 H123818 0.091 2.671 14.799 3.1454 -1.9404 -1.9029 50973TIP3 H223819 0.130 2.682 14.944 -0.5159 0.5887 -0.9489 50974TIP3 OH223820 2.034 7.246 4.489 0.6682 0.1202 0.1369 50974TIP3 H123821 2.077 7.278 4.568 1.8237 0.6471 -0.6743 50974TIP3 H223822 2.066 7.303 4.419 -0.3655 -0.2997 -0.7111 50975TIP3 OH223823 11.684 5.728 3.301 0.5203 -0.0459 0.7014 50975TIP3 H123824 11.635 5.739 3.219 2.2221 -2.8202 -0.8429 50975TIP3 H223825 11.722 5.814 3.317 -0.6700 0.8409 -0.8593 50976TIP3 OH223826 11.288 9.578 4.406 -0.0362 -0.2733 0.0310 50976TIP3 H123827 11.281 9.673 4.412 -1.9021 -0.4228 1.0010 50976TIP3 H223828 11.382 9.560 4.412 0.2906 1.4543 0.6411 50977TIP3 OH223829 8.003 1.279 14.519 -0.4867 0.3541 -0.2790 50977TIP3 H123830 7.965 1.197 14.487 1.2954 -1.7835 2.5031 50977TIP3 H223831 8.031 1.326 14.441 0.2904 -2.7126 -2.0128 50978TIP3 OH223832 11.876 8.560 3.071 -0.1309 0.0851 0.6738 50978TIP3 H123833 11.832 8.612 3.004 -0.9867 -1.8202 -0.3244 50978TIP3 H223834 11.804 8.519 3.120 0.5124 -0.4550 1.1800 50979TIP3 OH223835 8.220 9.377 15.128 0.6803 0.1691 0.1263 50979TIP3 H123836 8.190 9.289 15.105 2.4168 -0.6471 0.7558 50979TIP3 H223837 8.311 9.379 15.098 0.0820 2.5639 -1.8655 50980TIP3 OH223838 1.972 4.591 13.027 -0.1453 0.4693 -0.3960 50980TIP3 H123839 1.911 4.517 13.023 1.3914 -0.9309 0.4492 50980TIP3 H223840 1.943 4.643 13.102 -0.7402 0.2440 -0.4660 50981TIP3 OH223841 0.681 1.770 4.703 -0.2079 0.2085 -0.0555 50981TIP3 H123842 0.668 1.743 4.612 0.3768 -1.2489 0.2669 50981TIP3 H223843 0.769 1.738 4.725 -0.5930 -0.0206 1.2150 50982TIP3 OH223844 4.829 11.658 13.141 -0.4120 0.3334 0.2813 50982TIP3 H123845 4.822 11.721 13.069 -0.2750 -0.6043 -0.5799 50982TIP3 H223846 4.764 11.591 13.121 -0.0326 -0.1950 0.7759 50983TIP3 OH223847 11.459 2.109 14.871 -0.3059 0.4852 -0.5455 50983TIP3 H123848 11.397 2.176 14.845 -2.5224 -1.8462 -1.6951 50983TIP3 H223849 11.467 2.119 14.966 -3.5159 0.1048 -0.1363 50984TIP3 OH223850 0.355 9.558 3.279 -0.5565 -0.2949 -0.0821 50984TIP3 H123851 0.378 9.603 3.198 0.8239 -1.3202 -0.2870 50984TIP3 H223852 0.430 9.502 3.298 -0.7036 0.1822 2.1162 50985TIP3 OH223853 2.159 4.290 1.040 0.1285 -0.1151 0.0159 50985TIP3 H123854 2.109 4.219 0.998 1.1442 -0.9290 0.1424 50985TIP3 H223855 2.224 4.316 0.975 1.6569 -1.3237 0.9869 50986TIP3 OH223856 5.375 3.820 3.876 0.2948 -0.1397 0.1234 50986TIP3 H123857 5.420 3.744 3.841 1.0365 0.0531 0.6303 50986TIP3 H223858 5.311 3.844 3.808 2.0674 0.5798 -1.3742 50987TIP3 OH223859 4.572 0.916 5.051 0.3117 -0.5740 -0.1124 50987TIP3 H123860 4.599 0.967 4.975 -0.3074 -0.8249 -0.5024 50987TIP3 H223861 4.653 0.879 5.085 1.0187 1.8542 1.0752 50988TIP3 OH223862 8.477 1.013 14.528 0.0322 0.3376 0.2528 50988TIP3 H123863 8.442 1.085 14.580 0.8622 3.0635 -2.6905 50988TIP3 H223864 8.570 1.033 14.518 0.5662 -1.8306 0.2848 50989TIP3 OH223865 4.284 4.235 4.885 0.6188 -0.1374 0.3337 50989TIP3 H123866 4.189 4.247 4.887 0.5702 -0.5618 0.5913 50989TIP3 H223867 4.310 4.264 4.797 0.1796 -0.5563 0.0609 50990TIP3 OH223868 4.949 10.673 1.351 -0.0461 0.3176 -0.3463 50990TIP3 H123869 4.908 10.735 1.411 -0.7817 0.8865 -1.4037 50990TIP3 H223870 5.005 10.619 1.407 0.1587 1.5391 0.6861 50991TIP3 OH223871 3.861 7.773 0.333 -0.4853 -0.0793 0.5076 50991TIP3 H123872 3.933 7.758 0.271 0.1352 1.4277 0.8159 50991TIP3 H223873 3.889 7.727 0.412 -0.2931 -0.2637 0.3364 50992TIP3 OH223874 0.099 9.394 10.563 -0.6626 0.0194 0.5145 50992TIP3 H123875 0.049 9.316 10.587 -0.6166 0.4196 2.0595 50992TIP3 H223876 0.037 9.448 10.514 -0.6492 -1.0199 -0.7107 50993TIP3 OH223877 9.664 8.545 11.821 -0.4142 0.5344 -0.0637 50993TIP3 H123878 9.679 8.633 11.787 0.2439 1.5125 2.5234 50993TIP3 H223879 9.594 8.556 11.885 0.8463 -0.4186 1.5666 50994TIP3 OH223880 11.460 10.589 13.724 0.2308 0.1309 -0.4758 50994TIP3 H123881 11.394 10.522 13.744 -0.2093 0.4949 -0.7062 50994TIP3 H223882 11.504 10.605 13.808 -1.2040 1.2121 0.1113 50995TIP3 OH223883 2.238 11.429 1.650 0.0040 0.0619 0.0028 50995TIP3 H123884 2.194 11.386 1.723 -0.6522 -0.2523 -0.5642 50995TIP3 H223885 2.179 11.500 1.625 0.3217 0.2976 -0.0943 50996TIP3 OH223886 3.685 3.914 3.963 -0.0237 0.0302 -0.5505 50996TIP3 H123887 3.670 4.008 3.956 -1.0772 -0.1148 -0.3227 50996TIP3 H223888 3.767 3.900 3.915 2.4809 1.6345 2.8580 50997TIP3 OH223889 8.392 8.437 2.368 0.4010 -0.1835 -0.3726 50997TIP3 H123890 8.404 8.395 2.453 -0.8853 -1.5512 -0.8161 50997TIP3 H223891 8.367 8.527 2.389 0.4368 -0.4099 0.6901 50998TIP3 OH223892 4.472 0.138 0.374 0.0975 0.8973 -0.0229 50998TIP3 H123893 4.484 0.112 0.283 -1.4063 0.8620 -0.2333 50998TIP3 H223894 4.401 0.202 0.372 0.7736 1.7240 1.0078 50999TIP3 OH223895 12.121 7.255 3.465 0.4200 0.5868 -0.1240 50999TIP3 H123896 0.031 7.231 3.552 0.7013 0.7891 -0.1759 50999TIP3 H223897 12.029 7.274 3.479 0.3525 0.1497 0.0468 51000TIP3 OH223898 6.903 1.670 1.844 -0.3319 0.3250 -0.1545 51000TIP3 H123899 6.951 1.681 1.926 -1.7092 -0.4795 0.8221 51000TIP3 H223900 6.836 1.604 1.864 0.5626 -1.4445 -2.5048 51001TIP3 OH223901 5.587 1.696 8.939 0.5144 -0.3667 -0.0263 51001TIP3 H123902 5.514 1.732 8.888 -0.2331 -1.5777 0.1653 51001TIP3 H223903 5.550 1.622 8.986 1.6972 -0.5341 0.6823 51002TIP3 OH223904 3.678 1.731 2.527 -0.4317 1.0199 -0.8737 51002TIP3 H123905 3.764 1.690 2.517 -1.3167 -0.5488 -2.9632 51002TIP3 H223906 3.671 1.749 2.621 0.8624 -1.9009 -0.0895 51003TIP3 OH223907 5.783 4.708 14.179 -0.0550 -0.0724 0.3110 51003TIP3 H123908 5.829 4.645 14.124 -2.2498 -1.1944 -0.3615 51003TIP3 H223909 5.782 4.789 14.127 -0.3199 -0.5383 -0.4270 51004TIP3 OH223910 2.309 8.097 12.678 0.2668 0.3260 0.2409 51004TIP3 H123911 2.283 8.006 12.663 -1.0122 1.0224 -2.2769 51004TIP3 H223912 2.239 8.133 12.732 1.3298 -0.4063 2.1918 51005TIP3 OH223913 9.899 3.910 15.329 0.1554 -0.0325 0.3188 51005TIP3 H123914 9.940 3.867 15.254 -0.7376 0.0356 -0.2167 51005TIP3 H223915 9.893 4.002 15.304 -0.8874 -0.1422 0.1255 51006TIP3 OH223916 7.822 7.178 8.531 0.5015 0.1023 0.7928 51006TIP3 H123917 7.739 7.207 8.569 -0.5174 -1.1705 -0.3575 51006TIP3 H223918 7.871 7.258 8.514 -0.1897 0.8414 2.1175 51007TIP3 OH223919 10.302 9.920 14.990 0.3332 -0.3134 -0.3980 51007TIP3 H123920 10.334 10.003 15.025 -1.9054 0.4866 -0.0938 51007TIP3 H223921 10.255 9.945 14.910 -0.2013 -1.3227 -0.4069 51008TIP3 OH223922 0.279 3.891 9.371 -0.5103 -0.3093 -0.2745 51008TIP3 H123923 0.196 3.844 9.369 0.6108 -2.4224 -0.1173 51008TIP3 H223924 0.345 3.823 9.385 1.2508 1.3080 -0.2517 51009TIP3 OH223925 2.165 9.218 5.670 -0.2200 0.2267 -0.4300 51009TIP3 H123926 2.219 9.296 5.665 1.0103 -0.5395 0.2744 51009TIP3 H223927 2.097 9.240 5.734 0.8374 0.3343 0.7025 51010TIP3 OH223928 0.978 11.103 2.121 -0.3898 -0.2159 0.2905 51010TIP3 H123929 0.892 11.076 2.155 -1.2741 0.4520 -1.3156 51010TIP3 H223930 0.981 11.198 2.136 -0.6804 0.0465 -1.1827 51011TIP3 OH223931 3.824 9.019 14.113 0.3749 -0.0054 -0.2018 51011TIP3 H123932 3.765 8.986 14.046 -0.3636 1.7129 -0.4454 51011TIP3 H223933 3.860 8.940 14.154 -1.8658 -1.1078 -0.2047 51012TIP3 OH223934 8.765 10.763 2.678 0.0831 0.0663 0.1367 51012TIP3 H123935 8.856 10.735 2.686 0.0237 0.0453 0.8060 51012TIP3 H223936 8.742 10.748 2.586 1.7723 3.1191 -0.9371 51013TIP3 OH223937 7.882 1.022 14.409 0.5548 -0.0531 0.2405 51013TIP3 H123938 7.848 0.956 14.348 2.2276 0.3413 -1.1903 51013TIP3 H223939 7.903 0.973 14.489 -0.5276 -0.7910 0.0921 51014TIP3 OH223940 10.096 10.888 11.270 0.1319 0.7366 -0.2629 51014TIP3 H123941 10.115 10.813 11.327 1.4973 0.2603 -1.2890 51014TIP3 H223942 10.182 10.923 11.247 -0.4793 2.9202 0.5157 51015TIP3 OH223943 10.516 6.138 3.718 -0.3635 -0.0528 -0.7541 51015TIP3 H123944 10.441 6.079 3.713 0.4006 -0.9868 -1.6243 51015TIP3 H223945 10.591 6.080 3.732 0.5864 0.5334 -2.9182 51016TIP3 OH223946 5.065 2.410 13.009 -0.0916 -0.4241 0.3954 51016TIP3 H123947 5.141 2.405 13.067 0.6166 -1.6232 -0.5820 51016TIP3 H223948 4.993 2.374 13.061 0.0600 0.4332 1.2232 51017TIP3 OH223949 4.299 5.719 10.901 0.2752 0.0073 -0.2001 51017TIP3 H123950 4.345 5.801 10.916 -0.9325 0.7979 -0.7529 51017TIP3 H223951 4.305 5.673 10.985 0.4642 0.9005 0.2899 51018TIP3 OH223952 7.330 2.839 10.814 -0.5991 0.1461 -0.5604 51018TIP3 H123953 7.371 2.784 10.882 -1.3777 0.2974 0.0470 51018TIP3 H223954 7.277 2.902 10.863 1.9444 2.9175 -1.1020 51019TIP3 OH223955 5.281 6.913 12.257 0.2826 -0.2263 0.2277 51019TIP3 H123956 5.328 6.920 12.340 0.2360 0.2048 0.2192 51019TIP3 H223957 5.207 6.973 12.266 -0.0007 -0.5431 0.0603 51020TIP3 OH223958 0.156 4.631 3.059 -0.2591 -0.2329 -0.4529 51020TIP3 H123959 0.244 4.621 3.095 0.3751 0.9255 -1.6189 51020TIP3 H223960 0.133 4.544 3.026 -0.8392 -1.3402 2.5448 51021TIP3 OH223961 4.000 1.343 5.750 0.1035 -0.0761 -0.4044 51021TIP3 H123962 4.074 1.402 5.766 -0.1941 1.0032 -2.6780 51021TIP3 H223963 4.036 1.255 5.763 1.1046 0.4903 0.9406 51022TIP3 OH223964 10.596 7.694 11.117 0.9382 0.1357 -0.3252 51022TIP3 H123965 10.534 7.754 11.076 0.7577 -0.0014 -0.2565 51022TIP3 H223966 10.661 7.675 11.049 1.0228 0.4455 -0.3318 51023TIP3 OH223967 9.556 2.009 11.808 -0.4592 0.0535 -0.1586 51023TIP3 H123968 9.635 1.998 11.755 -0.6634 -0.0431 -0.4398 51023TIP3 H223969 9.576 2.083 11.865 -0.7649 1.0757 -1.3404 51024TIP3 OH223970 3.455 12.035 1.728 -0.9174 0.2729 -1.0440 51024TIP3 H123971 3.422 12.120 1.756 1.6675 0.9524 0.2881 51024TIP3 H223972 3.394 11.971 1.766 -0.8726 1.4343 1.1251 51025TIP3 OH223973 6.910 3.583 9.058 0.1297 -0.2134 0.4961 51025TIP3 H123974 6.933 3.640 9.132 0.5862 -1.9288 1.7411 51025TIP3 H223975 6.837 3.530 9.091 -1.0212 0.3703 -1.0195 51026TIP3 OH223976 5.446 5.024 2.857 -0.2000 0.5804 0.4221 51026TIP3 H123977 5.398 5.097 2.897 0.8209 -0.0244 2.8998 51026TIP3 H223978 5.517 5.066 2.808 -1.8207 1.3626 -1.3889 51027TIP3 OH223979 8.718 11.737 1.017 -0.2610 -0.5886 0.0083 51027TIP3 H123980 8.772 11.816 1.025 -1.6736 0.4320 -0.2709 51027TIP3 H223981 8.767 11.670 1.065 0.3302 0.7749 1.3899 51028TIP3 OH223982 10.526 3.212 5.120 0.3590 -0.1683 0.2959 51028TIP3 H123983 10.437 3.236 5.145 0.2111 -0.5196 0.1092 51028TIP3 H223984 10.515 3.162 5.038 0.7432 -0.0114 0.1486 51029TIP3 OH223985 3.629 1.912 2.974 0.0279 -0.1990 -0.1473 51029TIP3 H123986 3.577 1.986 2.942 -1.0806 -0.7394 0.3546 51029TIP3 H223987 3.706 1.953 3.013 -0.4924 0.6895 -0.0099 51030TIP3 OH223988 6.396 5.661 1.619 0.9348 0.6420 0.5560 51030TIP3 H123989 6.302 5.647 1.609 1.0789 0.0924 -0.1368 51030TIP3 H223990 6.432 5.573 1.631 1.2271 0.9530 2.1126 51031TIP3 OH223991 4.004 7.082 11.399 0.2650 -0.0195 -0.4610 51031TIP3 H123992 4.007 6.986 11.396 -0.3494 -0.3529 3.4290 51031TIP3 H223993 4.095 7.110 11.393 0.3253 -0.5527 -3.8652 51032TIP3 OH223994 2.957 5.189 11.342 0.1379 0.2514 0.4205 51032TIP3 H123995 3.047 5.198 11.310 0.6528 -0.1615 1.6826 51032TIP3 H223996 2.904 5.237 11.279 0.9459 -1.4853 -1.7079 51033TIP3 OH223997 12.051 10.465 2.572 0.3076 -0.4454 0.0616 51033TIP3 H123998 12.110 10.514 2.515 -0.7103 -0.2249 -0.8275 51033TIP3 H223999 12.028 10.387 2.522 -0.3862 -0.3863 0.2783 51034TIP3 OH224000 8.849 7.728 1.764 0.7484 -0.4643 -0.4618 51034TIP3 H124001 8.807 7.765 1.842 0.7595 -1.4452 0.0264 51034TIP3 H224002 8.840 7.633 1.775 0.6140 -0.6145 -1.7369 51035TIP3 OH224003 1.149 6.642 14.082 -0.1605 -0.0649 -0.1449 51035TIP3 H124004 1.065 6.680 14.054 -0.3163 -0.3455 -0.0578 51035TIP3 H224005 1.214 6.705 14.051 -0.1853 -1.1416 -2.5767 51036TIP3 OH224006 5.776 11.789 9.769 0.7692 -0.3568 0.4268 51036TIP3 H124007 5.833 11.734 9.716 -0.5650 -1.9164 0.5156 51036TIP3 H224008 5.726 11.840 9.705 -0.2158 -1.5919 0.1762 51037TIP3 OH224009 5.276 10.517 12.482 -0.1438 0.0767 0.5864 51037TIP3 H124010 5.353 10.540 12.534 -0.6016 -0.4981 1.5548 51037TIP3 H224011 5.304 10.526 12.391 0.5604 1.4921 0.9228 51038TIP3 OH224012 0.565 8.114 0.253 0.0638 0.4884 -0.3314 51038TIP3 H124013 0.584 8.076 0.339 1.6394 -0.1725 -0.9282 51038TIP3 H224014 0.554 8.039 0.195 0.8664 0.9013 -1.0512 51039TIP3 OH224015 11.008 4.666 12.616 -0.2625 0.2927 0.0630 51039TIP3 H124016 11.032 4.630 12.701 0.5851 -0.1081 -0.3363 51039TIP3 H224017 10.928 4.618 12.593 -2.8989 3.1599 2.3646 51040TIP3 OH224018 3.721 5.026 14.203 -0.0887 -0.0427 -0.1370 51040TIP3 H124019 3.771 5.072 14.135 -0.1521 -2.3138 -1.8264 51040TIP3 H224020 3.735 5.079 14.282 0.7320 2.2068 -1.6799 51041TIP3 OH224021 9.422 10.292 11.841 0.2149 0.7054 -0.2891 51041TIP3 H124022 9.353 10.291 11.775 -0.6771 -0.3702 0.6256 51041TIP3 H224023 9.377 10.316 11.922 0.6645 -1.2154 0.5702 51042TIP3 OH224024 4.992 5.275 13.682 -0.1328 -0.2512 0.2128 51042TIP3 H124025 4.971 5.326 13.604 1.7133 1.3231 0.6638 51042TIP3 H224026 4.930 5.305 13.748 0.9307 1.5113 0.4742 51043TIP3 OH224027 4.834 11.159 1.346 -0.2789 -0.1280 0.1733 51043TIP3 H124028 4.911 11.205 1.379 0.0052 0.9230 -1.7604 51043TIP3 H224029 4.760 11.204 1.387 0.0646 0.8763 -0.2694 51044TIP3 OH224030 2.885 7.331 15.421 0.0129 -0.1665 -0.2673 51044TIP3 H124031 2.949 7.296 15.360 0.4079 0.2185 -0.0834 51044TIP3 H224032 2.906 7.424 15.428 -0.9965 0.1164 -0.7272 51045TIP3 OH224033 5.683 2.792 11.130 0.2474 0.1514 0.0924 51045TIP3 H124034 5.701 2.791 11.036 1.7917 0.8872 0.3565 51045TIP3 H224035 5.769 2.798 11.171 -0.4447 0.5191 1.5504 51046TIP3 OH224036 1.410 8.925 2.006 -0.4679 0.3790 0.5770 51046TIP3 H124037 1.407 8.831 2.026 0.0136 0.0683 -0.6978 51046TIP3 H224038 1.323 8.957 2.028 -2.2584 -1.3212 -3.1351 51047TIP3 OH224039 10.171 3.989 3.686 -0.0943 0.1237 -0.2049 51047TIP3 H124040 10.196 3.976 3.594 -1.3717 -0.2536 -0.5344 51047TIP3 H224041 10.207 3.913 3.732 -1.1741 -0.7931 -0.7929 51048TIP3 OH224042 6.963 3.006 9.747 0.1731 0.3037 -0.2049 51048TIP3 H124043 6.959 2.973 9.657 -1.2477 0.7065 -0.3179 51048TIP3 H224044 6.872 3.025 9.769 0.4989 0.1897 1.3367 51049TIP3 OH224045 1.960 11.896 2.102 0.3539 -0.4138 0.4035 51049TIP3 H124046 1.943 11.990 2.097 1.6053 -0.2432 -1.4501 51049TIP3 H224047 2.021 11.886 2.175 0.3185 0.2172 0.5209 51050TIP3 OH224048 6.042 8.307 11.368 -0.6837 -0.4618 -0.1754 51050TIP3 H124049 6.051 8.402 11.372 -3.5821 -0.0852 -0.5707 51050TIP3 H224050 6.131 8.275 11.350 0.3570 2.1351 -0.0777 51051TIP3 OH224051 4.398 6.335 10.592 -0.2299 0.1788 0.1610 51051TIP3 H124052 4.336 6.392 10.547 -0.3102 0.4085 0.5535 51051TIP3 H224053 4.406 6.258 10.535 -0.3791 0.4321 -0.2050 51052TIP3 OH224054 1.831 0.140 10.091 0.2198 0.3570 -0.1483 51052TIP3 H124055 1.743 0.149 10.128 -0.1627 0.5389 -1.0830 51052TIP3 H224056 1.832 0.052 10.053 -0.8601 1.5938 -3.3705 51053TIP3 OH224057 6.257 9.580 1.721 0.4913 -0.3141 0.1691 51053TIP3 H124058 6.263 9.490 1.688 0.2533 -0.9452 1.7695 51053TIP3 H224059 6.201 9.625 1.658 0.5233 -1.3160 -0.5950 51054TIP3 OH224060 11.254 6.149 12.799 -0.2851 0.4062 0.5622 51054TIP3 H124061 11.161 6.137 12.818 0.1489 -0.8183 2.0545 51054TIP3 H224062 11.273 6.087 12.729 -0.3063 -0.3572 1.2188 51055TIP3 OH224063 2.036 3.025 10.790 0.2216 -0.4233 0.7314 51055TIP3 H124064 2.013 2.969 10.716 -2.7451 2.5520 -0.8701 51055TIP3 H224065 2.116 2.986 10.825 1.0015 -2.8800 -3.1049 51056TIP3 OH224066 0.844 3.933 13.641 -0.1579 0.9980 0.0698 51056TIP3 H124067 0.778 3.979 13.589 -0.4727 -1.4815 -1.9356 51056TIP3 H224068 0.898 3.887 13.577 1.6912 0.5622 1.8114 51057TIP3 OH224069 3.284 1.090 10.949 -0.3336 0.2376 0.4554 51057TIP3 H124070 3.286 1.035 11.027 0.5159 1.2193 1.1558 51057TIP3 H224071 3.305 1.031 10.877 1.1887 -0.2507 1.2683 51058TIP3 OH224072 9.812 3.708 9.444 0.0779 -0.1536 -0.3494 51058TIP3 H124073 9.719 3.684 9.444 0.0340 -0.1125 -2.0284 51058TIP3 H224074 9.818 3.780 9.381 1.2926 -0.3405 -0.4695 51059TIP3 OH224075 8.083 7.933 14.260 0.7160 0.5124 -0.2097 51059TIP3 H124076 8.131 7.867 14.309 -0.8977 -0.7836 -0.2618 51059TIP3 H224077 8.005 7.887 14.228 1.3188 1.4338 -3.4384 51060TIP3 OH224078 0.014 0.403 0.218 -0.4110 0.4638 -0.0185 51060TIP3 H124079 12.052 0.366 0.197 -0.4440 0.9452 -0.7695 51060TIP3 H224080 0.046 0.439 0.135 -0.7875 2.9449 0.8116 51061TIP3 OH224081 9.866 4.748 10.875 0.0449 0.6986 -0.1528 51061TIP3 H124082 9.829 4.700 10.949 1.1491 0.5680 0.3236 51061TIP3 H224083 9.956 4.718 10.869 -0.0985 0.5227 -1.7263 51062TIP3 OH224084 9.132 2.685 1.224 0.1966 -0.0509 0.4280 51062TIP3 H124085 9.155 2.742 1.297 1.1933 1.8274 -1.2494 51062TIP3 H224086 9.041 2.705 1.205 1.1466 2.9413 -1.6511 51063TIP3 OH224087 9.862 11.748 11.494 1.0996 0.8594 -0.1581 51063TIP3 H124088 9.820 11.805 11.430 -0.0659 2.0705 1.5689 51063TIP3 H224089 9.939 11.796 11.523 1.1873 0.6860 -0.1015 51064TIP3 OH224090 7.868 0.039 14.576 0.2403 0.3375 0.2426 51064TIP3 H124091 7.782 0.009 14.607 1.2141 -1.4110 1.4412 51064TIP3 H224092 7.881 12.117 14.493 0.8296 -1.0799 1.0620 51065TIP3 OH224093 7.718 2.164 15.385 0.0924 0.4078 0.2298 51065TIP3 H124094 7.762 2.088 15.422 -0.0440 0.1807 -0.0721 51065TIP3 H224095 7.781 2.201 15.324 -0.5466 -0.5871 -1.0695 51066TIP3 OH224096 6.559 4.601 0.606 -0.3666 0.5733 0.0161 51066TIP3 H124097 6.548 4.518 0.652 -1.9040 -0.3319 -1.8421 51066TIP3 H224098 6.638 4.640 0.644 0.6871 -1.9627 0.5646 51067TIP3 OH224099 10.605 11.565 14.492 -0.6067 0.4835 0.1511 51067TIP3 H124100 10.654 11.645 14.514 -0.0754 0.1655 0.1329 51067TIP3 H224101 10.656 11.524 14.422 -0.1728 -0.5373 1.0399 51068TIP3 OH224102 2.266 5.381 11.746 -0.3327 0.1367 0.0548 51068TIP3 H124103 2.202 5.437 11.702 -1.2124 -0.2446 0.8058 51068TIP3 H224104 2.212 5.320 11.798 0.5531 -1.6024 -0.9561 51069TIP3 OH224105 11.362 4.943 15.448 -0.0589 0.3007 0.1785 51069TIP3 H124106 11.455 4.924 15.438 0.2418 1.0474 1.2912 51069TIP3 H224107 11.346 4.934 0.082 -1.2946 -0.5691 -0.0878 51070TIP3 OH224108 2.440 7.807 5.805 -0.1610 0.1229 0.2551 51070TIP3 H124109 2.529 7.842 5.803 0.1091 -0.5160 0.8664 51070TIP3 H224110 2.430 7.762 5.721 0.6459 -1.1292 0.8170 51071TIP3 OH224111 11.071 6.989 4.045 -0.2798 -0.4758 -0.4691 51071TIP3 H124112 11.156 6.983 4.002 -0.3548 1.0111 -0.8937 51071TIP3 H224113 11.085 6.951 4.132 0.9837 0.2641 -0.3184 51072TIP3 OH224114 3.268 7.636 14.181 -0.0819 -0.4686 0.4560 51072TIP3 H124115 3.271 7.693 14.259 -2.1813 -0.0093 0.2618 51072TIP3 H224116 3.232 7.554 14.213 -0.5802 -0.4101 0.0609 51073TIP3 OH224117 2.101 1.565 4.553 0.1221 -0.6478 0.0496 51073TIP3 H124118 2.069 1.537 4.639 0.2931 0.9390 0.6627 51073TIP3 H224119 2.185 1.607 4.571 -0.9308 1.8859 -0.5256 51074TIP3 OH224120 3.895 10.218 2.615 -0.5488 -0.4775 -0.0020 51074TIP3 H124121 3.939 10.225 2.699 -0.7268 -2.6681 0.3338 51074TIP3 H224122 3.806 10.191 2.637 -1.2538 1.0949 -0.8107 51075TIP3 OH224123 2.474 1.067 10.697 0.2406 0.1563 -0.3384 51075TIP3 H124124 2.439 0.988 10.737 -1.3700 2.2932 2.9625 51075TIP3 H224125 2.404 1.132 10.710 2.4465 2.7257 -0.5666 51076TIP3 OH224126 9.741 10.898 14.859 0.0200 -0.2836 0.1305 51076TIP3 H124127 9.720 10.984 14.822 -0.5452 -0.6317 -0.3763 51076TIP3 H224128 9.837 10.893 14.853 0.1439 0.6513 0.9556 51077TIP3 OH224129 1.798 10.292 2.107 -0.1417 -0.4030 -0.3202 51077TIP3 H124130 1.807 10.197 2.120 -2.4676 -0.7433 -0.6592 51077TIP3 H224131 1.829 10.307 2.018 -1.4607 -1.2044 -0.9507 51078TIP3 OH224132 0.950 3.188 4.510 0.3509 -0.0397 0.6299 51078TIP3 H124133 0.878 3.250 4.518 0.6473 0.6822 -1.6448 51078TIP3 H224134 1.002 3.202 4.588 -0.2378 1.7408 0.7554 51079TIP3 OH224135 9.139 8.316 12.262 0.4221 -0.1241 -0.0196 51079TIP3 H124136 9.062 8.321 12.318 1.4568 -0.9390 1.5503 51079TIP3 H224137 9.193 8.391 12.290 2.0317 -1.8603 1.8831 51080TIP3 OH224138 8.809 2.364 11.956 -0.2353 -1.1968 0.2156 51080TIP3 H124139 8.866 2.431 11.992 0.3113 -1.2590 -0.4945 51080TIP3 H224140 8.764 2.327 12.031 0.4338 -0.9278 0.7568 51081TIP3 OH224141 6.090 3.487 12.482 -0.4381 -0.3049 0.2194 51081TIP3 H124142 6.116 3.539 12.406 -2.3476 0.2787 -0.0817 51081TIP3 H224143 6.012 3.440 12.454 -0.9699 -0.3652 1.7077 51082TIP3 OH224144 3.811 8.349 0.395 -0.0336 0.0582 -0.0879 51082TIP3 H124145 3.870 8.335 0.321 -0.6330 -0.0893 -0.5427 51082TIP3 H224146 3.786 8.261 0.423 -0.0997 0.1210 0.0516 51083TIP3 OH224147 7.624 10.326 2.642 0.4832 0.3958 0.3851 51083TIP3 H124148 7.568 10.309 2.717 -0.1478 -0.1070 -0.1893 51083TIP3 H224149 7.673 10.405 2.666 -1.5718 1.7643 0.3031 51084TIP3 OH224150 0.913 8.537 4.960 0.6967 0.1109 0.4062 51084TIP3 H124151 0.931 8.631 4.951 0.7135 0.1001 0.3298 51084TIP3 H224152 0.934 8.517 5.052 2.2571 -0.1518 0.0249 51085TIP3 OH224153 4.139 6.267 0.998 0.1999 -0.2364 0.3471 51085TIP3 H124154 4.117 6.234 0.911 2.0936 1.2388 -0.7798 51085TIP3 H224155 4.058 6.308 1.029 -0.1920 0.2633 -1.2398 51086TIP3 OH224156 10.912 11.992 14.237 -0.1548 -0.1228 0.0979 51086TIP3 H124157 10.956 12.075 14.223 2.3166 -1.5363 -1.0434 51086TIP3 H224158 10.845 11.988 14.168 0.9721 0.1142 -1.0328 51087TIP3 OH224159 5.741 9.469 11.645 0.5972 0.4277 0.0699 51087TIP3 H124160 5.651 9.471 11.612 0.9714 1.4067 -0.9633 51087TIP3 H224161 5.794 9.445 11.568 1.2284 -0.0652 0.6505 51088TIP3 OH224162 0.319 3.749 4.490 -0.0923 0.2547 -0.2287 51088TIP3 H124163 0.317 3.824 4.430 1.6442 -0.1806 -0.8878 51088TIP3 H224164 0.307 3.673 4.433 -1.1037 -0.0291 0.3410 51089TIP3 OH224165 2.263 9.732 5.473 -0.0643 -0.1297 -0.2521 51089TIP3 H124166 2.218 9.729 5.557 2.0777 0.2608 0.9622 51089TIP3 H224167 2.242 9.647 5.432 -0.2347 -0.7830 1.1449 51090TIP3 OH224168 9.770 0.565 14.959 -0.4220 -0.0910 -0.0179 51090TIP3 H124169 9.770 0.650 15.002 -1.8801 -0.0445 -0.0576 51090TIP3 H224170 9.722 0.508 15.018 1.7506 -1.3082 0.7014 51091TIP3 OH224171 3.729 7.079 13.222 -0.1830 -0.0363 -0.1011 51091TIP3 H124172 3.798 7.043 13.278 0.1247 0.0229 -0.4367 51091TIP3 H224173 3.776 7.125 13.153 -0.5555 -0.2353 -0.4935 51092TIP3 OH224174 6.078 11.343 1.481 -0.1950 -0.0232 0.3223 51092TIP3 H124175 5.998 11.298 1.506 -0.4654 1.3848 2.2065 51092TIP3 H224176 6.049 11.413 1.423 -0.1401 -0.4419 -0.2105 51093TIP3 OH224177 0.910 7.182 11.211 0.8747 0.0863 -0.0011 51093TIP3 H124178 0.998 7.158 11.182 1.3476 -0.6302 1.9012 51093TIP3 H224179 0.889 7.119 11.279 -0.8871 0.6085 -0.0159 51094TIP3 OH224180 5.525 1.025 14.379 0.0425 0.4631 0.1347 51094TIP3 H124181 5.457 0.959 14.388 0.8204 -0.1983 1.4559 51094TIP3 H224182 5.505 1.089 14.447 1.6439 -0.6035 1.6865 51095TIP3 OH224183 9.268 5.315 10.370 -0.6875 -0.3673 -0.2823 51095TIP3 H124184 9.217 5.394 10.351 0.9538 1.2967 1.7893 51095TIP3 H224185 9.359 5.344 10.371 -0.0675 -2.1597 1.0962 51096TIP3 OH224186 7.384 11.951 9.624 1.1331 0.5364 -0.0259 51096TIP3 H124187 7.435 12.011 9.570 1.0499 -0.7390 -1.6121 51096TIP3 H224188 7.390 11.867 9.578 -1.6123 0.1156 0.2046 51097TIP3 OH224189 0.612 6.381 0.437 -0.6422 0.1714 0.0569 51097TIP3 H124190 0.693 6.425 0.408 -1.5634 1.7071 -0.2765 51097TIP3 H224191 0.597 6.314 0.370 0.1817 0.0921 -0.0623 51098TIP3 OH224192 11.260 10.034 14.017 0.5619 0.2856 0.1249 51098TIP3 H124193 11.216 10.114 14.046 1.5000 0.6443 0.5683 51098TIP3 H224194 11.198 9.995 13.955 -1.4640 -0.4860 2.4995 51099TIP3 OH224195 0.477 3.175 6.506 0.4647 0.3510 0.1564 51099TIP3 H124196 0.533 3.137 6.439 -0.1315 0.2279 -0.2811 51099TIP3 H224197 0.435 3.100 6.548 -0.6112 0.4961 -0.6199 51100TIP3 OH224198 8.050 7.618 10.862 0.3831 -0.0437 -0.1945 51100TIP3 H124199 8.133 7.649 10.825 0.3155 0.2148 -0.1296 51100TIP3 H224200 8.055 7.523 10.853 0.2574 0.0231 -1.1217 51101TIP3 OH224201 5.529 5.883 11.618 -0.1232 0.2338 -0.0982 51101TIP3 H124202 5.544 5.915 11.707 1.1402 1.1105 -0.5990 51101TIP3 H224203 5.542 5.789 11.624 -0.4445 0.2289 0.7168 51102TIP3 OH224204 8.769 6.301 8.173 -0.0238 -0.3563 0.5794 51102TIP3 H124205 8.789 6.336 8.087 2.5820 -1.7051 0.5552 51102TIP3 H224206 8.751 6.378 8.227 0.9325 0.6755 -0.5391 51103TIP3 OH224207 1.041 5.772 10.377 -0.8334 -0.1801 0.4746 51103TIP3 H124208 1.044 5.773 10.281 -0.9839 0.0080 0.4724 51103TIP3 H224209 1.002 5.856 10.401 -1.3239 -0.4582 0.6780 51104TIP3 OH224210 10.380 9.752 1.670 -0.2549 -0.1359 -0.1381 51104TIP3 H124211 10.316 9.761 1.741 -0.6451 -0.6473 -0.4251 51104TIP3 H224212 10.400 9.659 1.667 1.7291 0.1840 1.0209 51105TIP3 OH224213 9.046 8.142 10.650 -0.0909 -0.3772 -0.0520 51105TIP3 H124214 9.115 8.099 10.700 1.2348 1.3572 -0.3091 51105TIP3 H224215 9.057 8.108 10.561 0.5554 0.0345 -0.1316 51106TIP3 OH224216 8.127 3.040 13.877 0.0505 -0.1516 0.3212 51106TIP3 H124217 8.058 3.100 13.849 0.2356 0.2266 0.6454 51106TIP3 H224218 8.176 3.021 13.798 -1.2336 -1.5157 -0.1735 51107TIP3 OH224219 2.913 0.758 10.653 0.2143 0.6828 -0.0566 51107TIP3 H124220 2.933 0.791 10.741 2.2058 -0.8925 0.1595 51107TIP3 H224221 2.967 0.811 10.595 2.5741 -1.2735 0.1919 51108TIP3 OH224222 7.729 5.953 10.509 0.0640 0.1542 0.0771 51108TIP3 H124223 7.710 5.904 10.429 -1.6073 1.0775 -0.1511 51108TIP3 H224224 7.696 5.898 10.580 1.7861 -0.7851 0.1921 51109TIP3 OH224225 10.030 9.455 13.963 -0.0495 -0.2198 0.5073 51109TIP3 H124226 9.977 9.518 13.915 0.5762 -0.3227 -0.3462 51109TIP3 H224227 9.985 9.372 13.953 -0.1052 -0.1758 0.3913 51110TIP3 OH224228 0.152 11.937 2.695 -0.3958 -0.2442 0.2139 51110TIP3 H124229 0.090 12.004 2.724 -1.1841 -0.7379 -0.2867 51110TIP3 H224230 0.189 11.971 2.613 -1.2431 -0.6604 -0.3626 51111TIP3 OH224231 9.209 5.421 0.912 -0.2315 -0.2684 -0.0967 51111TIP3 H124232 9.157 5.483 0.860 0.7710 -0.0780 -0.9096 51111TIP3 H224233 9.259 5.372 0.848 -0.5380 -1.5237 0.5814 51112TIP3 OH224234 8.162 11.342 2.680 0.5290 0.2543 -0.1578 51112TIP3 H124235 8.148 11.300 2.595 -0.8009 0.2976 0.0224 51112TIP3 H224236 8.153 11.436 2.662 0.8597 0.3020 -0.0777 51113TIP3 OH224237 4.825 4.798 0.598 0.0188 -0.5389 -0.1392 51113TIP3 H124238 4.873 4.715 0.600 -2.7488 -2.2555 1.7798 51113TIP3 H224239 4.766 4.790 0.522 -1.2425 -1.0187 0.8511 51114TIP3 OH224240 11.660 6.884 0.381 -0.0689 0.1162 0.0417 51114TIP3 H124241 11.737 6.894 0.436 -0.4506 -0.0003 0.6128 51114TIP3 H224242 11.682 6.813 0.321 0.0792 -0.2677 0.5434 51115TIP3 OH224243 0.160 0.023 11.084 0.3782 0.0954 0.0778 51115TIP3 H124244 0.164 0.065 11.169 -1.3256 0.3948 0.0475 51115TIP3 H224245 0.191 0.090 11.023 -0.7350 0.7617 0.2148 51116TIP3 OH224246 5.818 6.913 13.603 -0.1647 -0.0138 0.0233 51116TIP3 H124247 5.796 7.004 13.625 -1.0741 -0.4366 0.9465 51116TIP3 H224248 5.843 6.873 13.686 -1.2164 -0.9951 -0.1061 51117TIP3 OH224249 3.605 9.552 3.671 -0.0663 -0.0653 -0.0010 51117TIP3 H124250 3.582 9.644 3.685 -0.2561 -0.2088 0.6785 51117TIP3 H224251 3.524 9.511 3.640 -0.4412 -0.3337 1.2828 51118TIP3 OH224252 8.772 0.283 15.176 0.2988 -0.3212 -0.1473 51118TIP3 H124253 8.711 0.217 15.144 0.7125 -0.8230 0.1023 51118TIP3 H224254 8.777 0.347 15.105 -0.2911 -0.4255 -0.2894 51119TIP3 OH224255 7.642 2.257 3.385 1.1107 0.0334 0.2192 51119TIP3 H124256 7.604 2.170 3.372 -1.7843 1.2064 0.1176 51119TIP3 H224257 7.638 2.271 3.480 1.5502 0.0924 0.2328 51120TIP3 OH224258 0.183 1.129 0.115 0.4462 -0.0948 -0.0264 51120TIP3 H124259 0.135 1.128 0.198 1.1089 0.1974 0.3664 51120TIP3 H224260 0.242 1.204 0.122 0.5659 -0.1160 -0.7324 51121TIP3 OH224261 3.468 5.549 14.715 0.5500 0.1893 0.0542 51121TIP3 H124262 3.438 5.477 14.772 -0.0333 0.3757 -0.0090 51121TIP3 H224263 3.444 5.521 14.627 0.5927 0.3251 0.0003 51122TIP3 OH224264 11.168 0.167 4.101 -0.1523 0.3718 0.2856 51122TIP3 H124265 11.145 0.237 4.162 -1.7509 -0.5433 0.8050 51122TIP3 H224266 11.258 0.185 4.075 0.0950 1.5571 1.8565 51123TIP3 OH224267 10.971 2.323 5.661 -0.5697 0.3398 0.1335 51123TIP3 H124268 11.000 2.345 5.750 0.5927 1.5148 -0.5050 51123TIP3 H224269 10.940 2.233 5.668 1.1048 -0.2069 1.3890 51124TIP3 OH224270 7.199 1.368 14.511 0.1009 0.3895 -0.2371 51124TIP3 H124271 7.277 1.345 14.561 -1.2914 0.0251 1.9075 51124TIP3 H224272 7.143 1.290 14.515 -0.9491 1.1033 -0.5121 51125TIP3 OH224273 1.722 5.705 5.546 0.7222 -0.0467 0.2265 51125TIP3 H124274 1.814 5.683 5.535 0.7675 0.1770 0.1617 51125TIP3 H224275 1.707 5.778 5.486 0.5716 0.1048 0.4476 51126TIP3 OH224276 6.093 4.584 1.806 -0.2951 -0.7495 -0.1320 51126TIP3 H124277 6.002 4.613 1.801 -0.0582 -0.0612 -0.5163 51126TIP3 H224278 6.089 4.490 1.785 -0.8973 -0.7059 -0.2316 51127TIP3 OH224279 8.826 5.283 3.637 0.3169 0.5698 0.1464 51127TIP3 H124280 8.736 5.268 3.666 0.4463 -0.6011 -0.0110 51127TIP3 H224281 8.846 5.207 3.582 0.1941 2.4659 -2.7600 51128TIP3 OH224282 7.317 5.473 9.865 0.6364 0.4067 -0.2299 51128TIP3 H124283 7.325 5.467 9.960 -0.3307 1.4177 -0.0687 51128TIP3 H224284 7.357 5.392 9.832 0.9672 0.0455 1.0303 51129TIP3 OH224285 5.840 11.390 4.605 -0.2496 0.0999 0.4896 51129TIP3 H124286 5.871 11.447 4.675 -0.1561 1.0767 -0.3186 51129TIP3 H224287 5.851 11.301 4.639 2.1019 0.4393 0.8196 51130TIP3 OH224288 10.394 4.619 3.674 0.6421 0.6363 -0.0020 51130TIP3 H124289 10.333 4.613 3.748 1.6440 0.5188 0.8376 51130TIP3 H224290 10.389 4.533 3.632 1.1167 0.1881 0.8085 51131TIP3 OH224291 10.266 4.844 13.413 -0.1064 0.3196 -0.3608 51131TIP3 H124292 10.333 4.846 13.345 0.5358 0.3376 0.2554 51131TIP3 H224293 10.193 4.892 13.376 0.3172 0.5209 -0.9544 51132TIP3 OH224294 4.835 11.796 0.151 -0.1280 0.0502 0.3763 51132TIP3 H124295 4.759 11.759 0.195 0.0340 -1.2571 -0.3850 51132TIP3 H224296 4.895 11.820 0.222 -0.8630 0.2370 0.9433 51133TIP3 OH224297 8.599 0.941 3.895 0.7008 0.1497 -0.3455 51133TIP3 H124298 8.581 0.983 3.811 -1.1739 -0.8032 -0.4524 51133TIP3 H224299 8.514 0.912 3.926 1.1000 1.7700 2.6168 51134TIP3 OH224300 1.603 4.087 2.161 0.2913 -0.3345 -0.1632 51134TIP3 H124301 1.639 4.046 2.082 0.1136 -3.0478 1.0549 51134TIP3 H224302 1.508 4.087 2.146 0.3580 2.3584 -1.3026 51135TIP3 OH224303 11.303 1.565 3.429 -0.6715 -0.3952 -0.3934 51135TIP3 H124304 11.212 1.593 3.436 -0.1884 1.7159 -1.8691 51135TIP3 H224305 11.344 1.598 3.508 -0.7932 0.2426 -0.5970 51136TIP3 OH224306 2.283 1.660 14.213 0.1942 0.4559 -0.3124 51136TIP3 H124307 2.278 1.726 14.283 0.6977 0.9761 -0.7593 51136TIP3 H224308 2.309 1.580 14.257 -1.2376 0.3362 0.3757 51137TIP3 OH224309 4.201 1.819 1.780 0.5055 0.2079 0.0346 51137TIP3 H124310 4.260 1.779 1.715 0.0935 0.6745 -0.6359 51137TIP3 H224311 4.247 1.807 1.863 1.9870 1.3210 -0.5583 51138TIP3 OH224312 8.101 10.342 14.438 -0.1070 0.4058 -0.1487 51138TIP3 H124313 8.157 10.404 14.392 -2.2114 2.9290 0.4432 51138TIP3 H224314 8.089 10.380 14.525 -0.6543 -1.4078 0.6245 51139TIP3 OH224315 7.983 4.489 3.306 -0.8063 0.2977 -0.1759 51139TIP3 H124316 7.929 4.530 3.239 -2.5451 -0.6353 0.5728 51139TIP3 H224317 7.928 4.490 3.385 1.0380 1.0348 1.1577 51140TIP3 OH224318 1.166 11.118 1.873 -0.1691 -0.2476 -0.1622 51140TIP3 H124319 1.189 11.210 1.890 -2.0401 0.2975 -0.3376 51140TIP3 H224320 1.114 11.093 1.949 0.7467 -1.3567 0.1215 51141TIP3 OH224321 9.246 9.268 4.266 -0.6246 0.9309 -0.1740 51141TIP3 H124322 9.245 9.193 4.206 -2.7132 1.3804 -0.7947 51141TIP3 H224323 9.177 9.247 4.330 1.0035 0.8362 1.6404 51142TIP3 OH224324 7.795 8.393 14.722 -0.4424 0.3168 -0.4420 51142TIP3 H124325 7.782 8.435 14.807 -1.9611 0.1476 -0.5480 51142TIP3 H224326 7.818 8.465 14.663 1.3014 0.3382 0.2177 51143TIP3 OH224327 2.125 7.512 1.054 -0.4091 0.1637 0.4790 51143TIP3 H124328 2.064 7.570 1.100 0.6072 0.8977 0.9468 51143TIP3 H224329 2.181 7.571 1.003 0.7462 -0.3689 1.0782 51144TIP3 OH224330 1.066 3.525 11.972 0.1672 0.7755 -0.5115 51144TIP3 H124331 1.153 3.524 11.932 0.2385 2.1180 -0.4337 51144TIP3 H224332 1.006 3.541 11.900 -0.1741 -1.4101 -0.7699 51145TIP3 OH224333 8.757 9.663 12.105 -0.6560 -0.0876 0.2571 51145TIP3 H124334 8.799 9.667 12.191 -0.6346 1.7903 0.1969 51145TIP3 H224335 8.798 9.589 12.061 -0.6480 -1.0630 1.8363 51146TIP3 OH224336 11.502 11.802 4.472 -0.2250 -0.0817 0.4221 51146TIP3 H124337 11.514 11.767 4.561 -0.0842 -0.0588 0.4118 51146TIP3 H224338 11.566 11.754 4.419 -0.0630 0.1590 0.3995 51147TIP3 OH224339 5.730 0.241 1.779 -0.1017 -0.2375 0.4318 51147TIP3 H124340 5.651 0.206 1.738 -0.5309 -0.1543 1.1646 51147TIP3 H224341 5.754 0.174 1.844 0.1652 -0.0517 0.5219 51148TIP3 OH224342 6.178 4.546 14.170 -0.2010 -0.3425 0.2128 51148TIP3 H124343 6.197 4.609 14.239 0.4554 0.8237 -0.9858 51148TIP3 H224344 6.264 4.509 14.146 -0.2527 0.1604 -0.7910 51149TIP3 OH224345 10.841 9.240 13.004 0.1580 -0.1346 0.2328 51149TIP3 H124346 10.768 9.302 13.005 1.4999 1.5070 0.6994 51149TIP3 H224347 10.847 9.213 12.912 -0.8122 -0.0305 0.1242 51150TIP3 OH224348 8.048 5.358 11.301 -0.1831 -0.2751 0.8006 51150TIP3 H124349 8.045 5.360 11.397 -0.0118 0.3665 0.7994 51150TIP3 H224350 7.978 5.417 11.273 -0.8228 -1.1457 0.5060 51151TIP3 OH224351 5.148 8.548 0.315 0.1486 -0.4549 0.2985 51151TIP3 H124352 5.071 8.603 0.329 0.1553 -0.8221 1.9346 51151TIP3 H224353 5.183 8.532 0.402 1.6625 -0.9175 -0.3507 51152TIP3 OH224354 6.763 9.512 12.557 0.1665 0.0793 0.4506 51152TIP3 H124355 6.728 9.554 12.635 -1.7725 -0.6830 0.0646 51152TIP3 H224356 6.739 9.419 12.567 -0.0539 -0.0449 -0.9786 51153TIP3 OH224357 3.911 12.067 14.704 -0.0565 0.1679 -0.3427 51153TIP3 H124358 3.866 0.027 14.693 -0.0868 0.0759 -0.9258 51153TIP3 H224359 3.849 12.002 14.672 -0.4932 -0.2020 1.1592 51154TIP3 OH224360 4.357 11.668 1.854 0.0394 -0.6374 0.2192 51154TIP3 H124361 4.414 11.622 1.792 -0.4623 -2.2713 0.8966 51154TIP3 H224362 4.394 11.755 1.861 0.4009 -0.5487 -1.9938 51155TIP3 OH224363 7.872 1.834 2.067 -0.0686 0.6735 0.1764 51155TIP3 H124364 7.893 1.905 2.006 0.3482 0.3429 -0.0764 51155TIP3 H224365 7.948 1.776 2.062 -0.9377 -0.4528 -0.5796 51156TIP3 OH224366 3.208 12.052 0.354 0.3325 -0.2883 -0.0945 51156TIP3 H124367 3.187 11.962 0.380 1.1975 -0.7806 -1.0096 51156TIP3 H224368 3.224 12.046 0.260 2.1211 0.4878 0.1274 51157TIP3 OH224369 5.107 5.104 0.072 -0.3331 0.4294 0.7824 51157TIP3 H124370 5.102 5.078 0.164 -0.2406 0.3995 0.7795 51157TIP3 H224371 5.199 5.091 0.049 -0.7802 -1.8236 0.0305 51158TIP3 OH224372 3.523 8.137 3.014 -0.1649 0.3361 0.6177 51158TIP3 H124373 3.506 8.219 3.059 -0.8365 0.5893 -0.0806 51158TIP3 H224374 3.619 8.129 3.014 -0.0501 1.4936 0.0356 51159TIP3 OH224375 3.037 11.127 5.846 -0.0849 -0.2251 -0.1814 51159TIP3 H124376 2.993 11.136 5.761 -0.3586 -0.4142 -0.0633 51159TIP3 H224377 3.061 11.216 5.871 -0.2387 -0.1398 -0.3361 51160TIP3 OH224378 9.379 11.568 15.090 0.1254 0.2115 0.1394 51160TIP3 H124379 9.451 11.512 15.121 0.0465 -0.2667 -0.5181 51160TIP3 H224380 9.361 11.626 15.164 0.1508 -0.6910 0.8753 51161TIP3 OH224381 5.317 6.217 14.414 -0.0138 -0.0783 0.3160 51161TIP3 H124382 5.399 6.204 14.463 0.1499 0.3208 0.1526 51161TIP3 H224383 5.295 6.309 14.428 0.7068 0.3816 -1.3702 51162TIP3 OH224384 8.654 5.163 0.475 -0.2317 0.0422 -0.2966 51162TIP3 H124385 8.635 5.170 0.568 -1.2346 1.7570 -0.5842 51162TIP3 H224386 8.568 5.166 0.433 0.3087 1.5251 -1.3617 51163TIP3 OH224387 7.540 10.440 15.259 0.8033 -0.4105 -0.0748 51163TIP3 H124388 7.500 10.508 15.204 -0.0791 1.8045 3.0512 51163TIP3 H224389 7.621 10.479 15.291 0.7967 -1.2386 1.0013 51164TIP3 OH224390 0.982 6.171 4.136 0.3976 -0.6574 -0.1593 51164TIP3 H124391 0.912 6.158 4.072 0.0921 -0.5290 0.1484 51164TIP3 H224392 0.948 6.239 4.195 -0.4777 -2.6834 1.8046 51165TIP3 OH224393 8.650 1.493 14.627 -1.0573 0.0432 0.6537 51165TIP3 H124394 8.697 1.507 14.709 -0.4239 -2.1750 0.7376 51165TIP3 H224395 8.609 1.407 14.638 0.3105 -1.0154 -1.9151 51166TIP3 OH224396 11.234 11.791 13.563 0.1885 -0.0170 -0.2565 51166TIP3 H124397 11.225 11.699 13.538 1.9384 0.4842 -3.1781 51166TIP3 H224398 11.181 11.838 13.499 -0.2600 1.0802 0.8819 51167TIP3 OH224399 2.792 10.227 12.556 0.1591 0.7347 -0.0447 51167TIP3 H124400 2.728 10.191 12.495 1.2346 0.6640 -1.1626 51167TIP3 H224401 2.742 10.240 12.637 -1.1758 0.3544 -0.7645 51168TIP3 OH224402 6.210 8.044 9.483 0.0691 0.2394 -0.3380 51168TIP3 H124403 6.233 8.137 9.485 0.4879 0.1653 -1.1897 51168TIP3 H224404 6.293 7.999 9.468 -0.3620 -0.1402 -1.7953 51169TIP3 OH224405 0.029 3.975 6.807 -0.9924 0.2092 -0.4038 51169TIP3 H124406 0.077 4.045 6.763 -1.0496 0.7195 0.3171 51169TIP3 H224407 0.096 3.929 6.858 -1.2265 0.8859 0.5565 51170TIP3 OH224408 1.142 11.663 14.128 0.2135 0.0956 -0.1828 51170TIP3 H124409 1.174 11.735 14.183 -0.6530 1.2953 -1.1842 51170TIP3 H224410 1.220 11.625 14.089 0.6261 1.2023 -0.4730 51171TIP3 OH224411 2.847 4.461 11.608 0.1638 0.3552 0.2427 51171TIP3 H124412 2.907 4.465 11.683 0.9109 -0.0449 -0.3193 51171TIP3 H224413 2.874 4.382 11.561 -0.4052 0.5172 -0.3603 51172TIP3 OH224414 5.984 1.072 0.671 0.3744 0.1654 -0.0672 51172TIP3 H124415 6.001 1.072 0.577 1.2225 0.3014 0.0760 51172TIP3 H224416 6.019 0.988 0.701 -0.6202 -0.2287 0.0096 51173TIP3 OH224417 6.382 10.416 0.119 0.5734 0.3523 -0.4206 51173TIP3 H124418 6.322 10.345 0.143 2.1856 -1.3944 -1.1807 51173TIP3 H224419 6.399 10.463 0.200 -2.8263 1.8263 -0.4265 51174TIP3 OH224420 8.377 9.769 3.169 0.1377 -0.2777 -0.3730 51174TIP3 H124421 8.399 9.731 3.085 -0.0457 0.3291 -0.7040 51174TIP3 H224422 8.282 9.761 3.175 0.3024 -2.1624 0.6946 51175TIP3 OH224423 11.979 0.855 4.649 -0.0158 0.2876 -0.1524 51175TIP3 H124424 12.051 0.796 4.624 -1.4143 -1.8164 0.4625 51175TIP3 H224425 11.993 0.871 4.742 -1.7332 -2.4072 0.6812 51176TIP3 OH224426 3.930 8.408 6.463 -0.1758 -0.2266 -0.0072 51176TIP3 H124427 3.977 8.343 6.516 1.2699 0.4260 -0.4153 51176TIP3 H224428 3.975 8.490 6.483 -0.5498 0.2698 -1.1463 51177TIP3 OH224429 2.189 7.591 3.360 -0.5512 -0.4326 -0.2614 51177TIP3 H124430 2.149 7.603 3.446 0.0788 2.1462 -0.2308 51177TIP3 H224431 2.279 7.565 3.378 -0.7074 -0.9296 -0.1855 51178TIP3 OH224432 12.055 6.678 3.242 0.1653 -0.1216 0.2404 51178TIP3 H124433 12.101 6.760 3.257 0.4158 -0.2554 0.2116 51178TIP3 H224434 11.964 6.697 3.265 0.6462 -0.5470 2.7649 51179TIP3 OH224435 5.839 0.392 0.486 -0.3903 0.4771 -0.2368 51179TIP3 H124436 5.763 0.438 0.523 -0.5247 1.3520 -1.5515 51179TIP3 H224437 5.802 0.326 0.428 -0.1620 -0.2956 0.4801 51180TIP3 OH224438 8.456 8.461 12.026 0.4510 -0.0748 -0.1632 51180TIP3 H124439 8.490 8.453 12.115 0.6974 -2.1062 -0.3898 51180TIP3 H224440 8.416 8.376 12.008 -3.5429 1.6222 -0.4671 51181TIP3 OH224441 2.977 3.390 4.051 0.1299 -1.0343 0.0187 51181TIP3 H124442 3.036 3.440 3.995 0.6792 -0.3223 1.1971 51181TIP3 H224443 2.935 3.455 4.106 -1.3155 -1.5967 -0.3806 51182TIP3 OH224444 0.092 6.852 13.481 -0.7210 0.0036 -0.3057 51182TIP3 H124445 0.035 6.853 13.404 0.3337 0.9382 -1.1160 51182TIP3 H224446 0.169 6.903 13.454 -0.4780 0.6652 1.4852 51183TIP3 OH224447 11.787 6.956 1.379 -0.7354 -0.0709 -0.4455 51183TIP3 H124448 11.714 7.001 1.422 0.2272 0.7439 0.3963 51183TIP3 H224449 11.757 6.865 1.372 -1.1879 -0.1352 1.4817 51184TIP3 OH224450 11.075 10.758 0.910 -0.2126 -0.6920 0.6931 51184TIP3 H124451 11.017 10.682 0.915 -1.6812 0.4481 1.8503 51184TIP3 H224452 11.138 10.744 0.981 -0.2802 -0.9848 0.6978 51185TIP3 OH224453 10.941 2.294 5.937 0.2747 0.2508 0.8451 51185TIP3 H124454 10.999 2.280 6.012 -1.7156 0.7935 2.5857 51185TIP3 H224455 10.884 2.218 5.936 0.1573 0.3380 -0.0222 51186TIP3 OH224456 2.971 8.592 14.052 -0.2530 -0.0638 -0.2741 51186TIP3 H124457 3.035 8.624 13.989 -0.2678 -0.4997 -0.5086 51186TIP3 H224458 2.994 8.638 14.134 0.0114 0.1982 -0.4914 51187TIP3 OH224459 7.993 5.678 14.149 -0.0530 0.3627 -0.2960 51187TIP3 H124460 7.970 5.587 14.135 1.3771 -0.2251 0.9026 51187TIP3 H224461 8.030 5.706 14.065 -0.3524 -0.1991 -0.6224 51188TIP3 OH224462 8.687 9.546 2.875 -0.8427 0.4550 0.2007 51188TIP3 H124463 8.729 9.492 2.808 -1.8453 0.6692 -0.6415 51188TIP3 H224464 8.759 9.595 2.914 -0.0727 -0.5986 0.1564 51189TIP3 OH224465 0.880 8.092 3.334 -0.8775 0.3902 -0.3570 51189TIP3 H124466 0.820 8.108 3.407 0.3258 1.1990 0.4918 51189TIP3 H224467 0.823 8.084 3.258 -2.1073 0.4114 0.5245 51190TIP3 OH224468 8.987 8.437 4.776 -0.0439 -0.3817 0.4898 51190TIP3 H124469 8.914 8.494 4.800 -1.3135 -2.3661 1.6193 51190TIP3 H224470 9.061 8.496 4.766 -1.4308 1.5302 0.9116 51191TIP3 OH224471 7.465 3.825 13.734 0.0246 0.0850 -0.6893 51191TIP3 H124472 7.377 3.832 13.771 0.1209 1.5815 -0.6918 51191TIP3 H224473 7.506 3.754 13.784 -1.0102 -0.2914 -0.3457 51192TIP3 OH224474 2.644 8.958 11.771 0.0430 -0.0641 0.3579 51192TIP3 H124475 2.676 9.029 11.827 0.2351 1.0839 -1.1391 51192TIP3 H224476 2.604 9.003 11.696 -0.9714 -1.5370 -0.0315 51193TIP3 OH224477 9.189 9.020 1.483 -0.0580 0.3527 -0.1340 51193TIP3 H124478 9.280 8.990 1.488 0.1440 1.0903 0.6885 51193TIP3 H224479 9.185 9.073 1.403 0.5587 1.3720 0.4955 51194TIP3 OH224480 10.426 4.249 4.663 0.3233 -0.2179 0.1785 51194TIP3 H124481 10.398 4.163 4.694 -0.4966 0.6863 2.1622 51194TIP3 H224482 10.438 4.300 4.743 1.7548 1.2394 -0.9128 51195TIP3 OH224483 11.925 10.331 1.750 -0.0204 0.0566 0.5335 51195TIP3 H124484 11.908 10.303 1.660 0.3370 -1.4561 0.9029 51195TIP3 H224485 11.995 10.396 1.743 -1.3284 1.4410 -0.4198 51196TIP3 OH224486 1.976 6.712 13.368 -0.3988 -0.3591 -0.4441 51196TIP3 H124487 1.994 6.691 13.276 -1.8459 1.8688 -1.3429 51196TIP3 H224488 1.929 6.796 13.364 0.8025 0.5687 2.4323 51197TIP3 OH224489 5.269 10.427 11.637 0.3600 0.3579 -0.0614 51197TIP3 H124490 5.286 10.518 11.613 -0.3538 0.0804 -1.7711 51197TIP3 H224491 5.174 10.422 11.649 -0.0049 -0.7033 -2.7605 51198TIP3 OH224492 3.764 1.223 1.696 -0.0142 0.3796 -0.1046 51198TIP3 H124493 3.749 1.237 1.602 -0.1646 0.1772 -0.1109 51198TIP3 H224494 3.843 1.169 1.699 0.4548 1.0493 -0.0865 51199TIP3 OH224495 10.424 11.972 13.708 -0.4052 0.4096 0.2029 51199TIP3 H124496 10.443 11.985 13.801 0.0732 1.1776 0.0072 51199TIP3 H224497 10.505 11.935 13.673 -0.7948 -0.4497 0.2049 51200TIP3 OH224498 4.427 1.573 4.574 -0.0163 -0.0837 0.4126 51200TIP3 H124499 4.353 1.558 4.633 0.7456 0.1251 1.4546 51200TIP3 H224500 4.418 1.507 4.506 -1.4690 0.2952 0.2122 51201TIP3 OH224501 6.420 2.980 11.367 -0.7622 0.8734 0.0548 51201TIP3 H124502 6.351 2.961 11.430 -3.4525 1.9912 -2.3087 51201TIP3 H224503 6.405 3.071 11.342 1.0441 0.8737 -1.1931 51202TIP3 OH224504 4.865 1.535 10.514 0.1594 -0.1533 -0.4717 51202TIP3 H124505 4.925 1.467 10.483 0.3599 0.0038 -0.4369 51202TIP3 H224506 4.791 1.533 10.454 0.4262 -0.0222 -0.8040 51203TIP3 OH224507 2.138 9.196 0.711 -0.6606 0.3368 0.2738 51203TIP3 H124508 2.171 9.167 0.796 -0.1880 1.4640 0.4991 51203TIP3 H224509 2.168 9.287 0.705 -1.5260 0.5617 -0.6726 51204TIP3 OH224510 9.169 9.584 14.937 0.3458 0.0714 0.2918 51204TIP3 H124511 9.241 9.618 14.990 0.3474 -0.7126 0.8088 51204TIP3 H224512 9.147 9.655 14.877 0.9303 0.6520 0.7612 51205TIP3 OH224513 0.360 11.037 4.200 0.9182 -0.3170 0.4809 51205TIP3 H124514 0.393 11.094 4.270 0.9106 1.2339 -0.7228 51205TIP3 H224515 0.426 10.967 4.193 2.2991 0.9478 0.3047 51206TIP3 OH224516 5.122 8.233 5.503 -0.1317 -0.0778 -0.5221 51206TIP3 H124517 5.110 8.267 5.592 1.1304 -1.8519 0.3700 51206TIP3 H224518 5.158 8.307 5.454 -1.0008 0.9771 0.3765 51207TIP3 OH224519 8.710 2.860 2.385 0.4577 -0.0951 0.2520 51207TIP3 H124520 8.655 2.803 2.331 1.2769 0.3785 -1.1130 51207TIP3 H224521 8.738 2.930 2.326 -0.7368 1.9229 1.9306 51208TIP3 OH224522 4.816 0.392 3.553 0.5745 -0.5389 0.1327 51208TIP3 H124523 4.821 0.325 3.485 1.7258 -1.7556 1.3627 51208TIP3 H224524 4.860 0.468 3.514 0.4018 -0.9022 -0.8115 51209TIP3 OH224525 6.835 3.877 8.439 -0.0635 -0.3336 -0.2193 51209TIP3 H124526 6.759 3.874 8.497 -0.6699 -1.8921 -1.0242 51209TIP3 H224527 6.903 3.828 8.487 0.5110 1.1834 0.5628 51210TIP3 OH224528 9.297 0.314 1.805 0.1071 -0.5216 -0.6111 51210TIP3 H124529 9.216 0.271 1.831 0.8373 -1.0720 0.8926 51210TIP3 H224530 9.272 0.371 1.732 -1.8293 0.0829 0.4568 51211TIP3 OH224531 8.175 2.118 4.332 0.1103 0.0178 0.2523 51211TIP3 H124532 8.264 2.154 4.328 1.0756 -2.1699 0.0272 51211TIP3 H224533 8.148 2.131 4.423 -0.1349 2.3274 -0.0861 51212TIP3 OH224534 3.462 0.771 13.318 -0.5672 -0.1212 0.6838 51212TIP3 H124535 3.469 0.680 13.344 0.4341 -0.2888 -0.1254 51212TIP3 H224536 3.465 0.769 13.222 2.4350 0.9474 0.6662 51213TIP3 OH224537 10.814 6.180 3.540 0.0836 -0.2843 -0.0027 51213TIP3 H124538 10.760 6.105 3.565 -0.0683 -0.1971 -0.0656 51213TIP3 H224539 10.790 6.248 3.603 0.0556 -0.2184 -0.0837 51214TIP3 OH224540 1.839 9.037 13.347 0.0677 -0.3528 0.2357 51214TIP3 H124541 1.745 9.030 13.363 -0.0886 -2.0303 -1.1330 51214TIP3 H224542 1.880 9.020 13.432 -0.8524 -0.3308 0.6866 51215TIP3 OH224543 8.078 2.175 10.264 -0.1042 0.5691 -0.1603 51215TIP3 H124544 8.078 2.269 10.278 1.6476 0.5837 -0.0689 51215TIP3 H224545 8.130 2.162 10.185 -0.3743 -0.3201 -0.2068 51216TIP3 OH224546 1.281 4.496 14.655 -0.3229 -0.2913 -0.1225 51216TIP3 H124547 1.251 4.501 14.564 -2.9154 -0.7890 0.6276 51216TIP3 H224548 1.259 4.582 14.692 2.0369 0.4474 -0.2499 51217TIP3 OH224549 10.451 6.027 11.585 -0.0718 -0.4547 -1.0897 51217TIP3 H124550 10.434 6.105 11.533 -2.6007 -0.6897 -0.7408 51217TIP3 H224551 10.364 5.997 11.612 0.9785 -2.0258 0.7844 51218TIP3 OH224552 0.469 6.413 3.967 -0.8187 -0.3638 -0.2098 51218TIP3 H124553 0.509 6.496 3.990 0.6039 -1.2378 0.6224 51218TIP3 H224554 0.453 6.419 3.873 1.3854 0.0157 -0.6115 51219TIP3 OH224555 9.908 0.665 0.824 -0.2498 0.1059 0.5472 51219TIP3 H124556 9.962 0.602 0.873 -0.9521 -0.9053 0.0520 51219TIP3 H224557 9.971 0.716 0.774 0.2623 -1.1212 -0.0979 51220TIP3 OH224558 10.068 2.090 14.026 0.7595 0.6661 -0.1288 51220TIP3 H124559 9.976 2.066 14.033 0.1495 2.6410 -0.6722 51220TIP3 H224560 10.111 2.044 14.098 -0.6860 -0.0921 0.2829 51221TIP3 OH224561 7.782 0.288 14.767 0.2557 0.1757 0.4140 51221TIP3 H124562 7.875 0.300 14.749 -0.2613 0.9861 -2.0838 51221TIP3 H224563 7.777 0.205 14.815 2.2742 0.3547 1.0155 51222TIP3 OH224564 2.392 6.200 12.350 0.3439 0.0936 -0.9463 51222TIP3 H124565 2.487 6.196 12.340 0.4983 0.8175 0.0699 51222TIP3 H224566 2.360 6.234 12.266 0.9461 -0.4703 -1.4139 51223TIP3 OH224567 0.810 1.235 12.003 -0.5516 0.0091 0.2011 51223TIP3 H124568 0.803 1.189 11.919 0.8932 1.3039 -0.6824 51223TIP3 H224569 0.731 1.289 12.007 0.3785 1.5696 -1.3927 51224TIP3 OH224570 7.467 5.835 12.747 -0.0772 -0.5498 0.1121 51224TIP3 H124571 7.503 5.807 12.663 -0.6113 -1.6034 0.2179 51224TIP3 H224572 7.527 5.903 12.777 -0.3024 0.4268 -1.4794 51225TIP3 OH224573 9.127 5.442 4.660 -0.2293 0.4035 0.8336 51225TIP3 H124574 9.094 5.355 4.683 -1.1595 0.2843 -0.8010 51225TIP3 H224575 9.053 5.485 4.618 1.5538 0.1139 -3.0231 51226TIP3 OH224576 3.744 10.275 4.296 -0.0562 -0.2527 0.3502 51226TIP3 H124577 3.714 10.190 4.330 1.1244 -0.0563 1.9897 51226TIP3 H224578 3.666 10.312 4.255 -0.6245 -2.0752 -0.3202 51227TIP3 OH224579 0.780 2.001 13.231 0.0000 0.1198 -0.1368 51227TIP3 H124580 0.788 2.022 13.137 -0.7124 0.0012 -0.2279 51227TIP3 H224581 0.719 2.066 13.265 -1.4314 -1.1024 -0.2100 51228TIP3 OH224582 4.780 7.558 14.858 0.0657 0.4783 0.0116 51228TIP3 H124583 4.814 7.547 14.946 -0.8107 1.1176 0.4410 51228TIP3 H224584 4.782 7.653 14.842 -0.1955 0.4084 -0.4831 51229TIP3 OH224585 5.302 10.436 14.915 0.2930 -0.4365 0.2806 51229TIP3 H124586 5.287 10.353 14.961 0.4183 -0.5414 0.1351 51229TIP3 H224587 5.264 10.502 14.972 0.9907 -0.5000 0.8264 51230TIP3 OH224588 10.760 9.519 13.341 0.4381 0.2577 0.0715 51230TIP3 H124589 10.770 9.603 13.295 -0.7071 -0.2279 -1.1323 51230TIP3 H224590 10.704 9.539 13.416 -0.6096 0.4234 -0.7305 51231TIP3 OH224591 5.925 11.635 14.721 0.3510 0.2229 -0.4749 51231TIP3 H124592 5.880 11.580 14.657 -1.3385 1.1496 -0.1441 51231TIP3 H224593 5.985 11.688 14.669 0.4385 -0.4150 -1.0398 51232TIP3 OH224594 11.706 1.766 14.405 0.3188 -0.0542 -0.4267 51232TIP3 H124595 11.772 1.775 14.336 -1.5997 0.6718 -2.2926 51232TIP3 H224596 11.626 1.743 14.358 -1.1329 0.6839 1.5591 51233TIP3 OH224597 5.654 10.205 13.435 0.6375 1.0317 1.2488 51233TIP3 H124598 5.642 10.124 13.384 0.4388 0.7505 1.7322 51233TIP3 H224599 5.594 10.195 13.509 0.0973 1.9321 0.9520 51234TIP3 OH224600 7.082 12.037 1.365 -0.7616 -0.9257 -0.0790 51234TIP3 H124601 6.995 12.068 1.389 -0.6960 -0.0721 -0.8805 51234TIP3 H224602 7.086 12.047 1.270 -0.1300 -1.8592 -0.1588 51235TIP3 OH224603 0.055 3.839 0.503 -0.2642 0.3239 0.2926 51235TIP3 H124604 0.003 3.911 0.538 1.6536 1.2229 1.4683 51235TIP3 H224605 0.063 3.857 0.410 -0.0611 1.4724 0.5280 51236TIP3 OH224606 3.314 10.534 1.069 -0.5026 -0.0840 0.2320 51236TIP3 H124607 3.383 10.599 1.082 -0.1922 0.2955 -2.6994 51236TIP3 H224608 3.239 10.568 1.119 0.2349 1.5505 0.2740 51237TIP3 OH224609 0.344 2.629 0.228 -0.2269 0.2099 -0.0389 51237TIP3 H124610 0.357 2.699 0.291 1.2236 -0.6427 0.6681 51237TIP3 H224611 0.380 2.551 0.271 -0.1374 -0.5952 -1.5032 51238TIP3 OH224612 1.877 9.001 2.425 -0.0235 -0.3673 -0.2521 51238TIP3 H124613 1.903 8.955 2.504 1.7867 -1.4141 -1.3905 51238TIP3 H224614 1.793 8.961 2.400 -0.8615 0.2996 1.3228 51239TIP3 OH224615 4.078 10.462 14.456 0.0918 0.8174 -0.2142 51239TIP3 H124616 4.007 10.508 14.412 -0.9254 0.0944 0.6177 51239TIP3 H224617 4.055 10.369 14.447 -0.0724 0.6410 1.6688 51240TIP3 OH224618 6.623 3.875 4.284 0.1258 0.4994 0.2111 51240TIP3 H124619 6.683 3.836 4.347 1.0186 -2.3816 -2.1921 51240TIP3 H224620 6.673 3.943 4.240 0.4056 0.6141 0.7076 51241TIP3 OH224621 8.100 0.646 3.791 0.5905 -0.1243 -0.1644 51241TIP3 H124622 8.056 0.616 3.712 -1.5154 -2.1005 1.6312 51241TIP3 H224623 8.045 0.717 3.823 2.3236 1.7995 -1.2239 51242TIP3 OH224624 10.931 7.258 14.352 -0.1054 0.3951 -0.0127 51242TIP3 H124625 10.839 7.272 14.329 0.5584 -0.2181 -3.6779 51242TIP3 H224626 10.949 7.168 14.324 1.7372 0.7146 0.0300 51243TIP3 OH224627 5.715 2.004 13.051 -0.0269 0.0310 -0.1023 51243TIP3 H124628 5.735 2.096 13.070 0.0140 0.2173 -1.0139 51243TIP3 H224629 5.781 1.978 12.987 0.0107 -0.6651 0.2102 51244TIP3 OH224630 1.126 0.951 14.705 0.3216 0.0122 -0.4397 51244TIP3 H124631 1.112 1.037 14.747 0.1148 0.0798 -0.6414 51244TIP3 H224632 1.065 0.893 14.751 -0.2443 0.1882 -0.9529 51245TIP3 OH224633 2.162 10.546 5.245 -0.0669 -0.4185 -0.0994 51245TIP3 H124634 2.085 10.523 5.194 -1.0134 2.4381 -0.1049 51245TIP3 H224635 2.153 10.496 5.326 -2.0389 0.0091 -0.0171 51246TIP3 OH224636 9.733 2.436 2.226 0.2286 0.2419 0.4271 51246TIP3 H124637 9.765 2.503 2.165 0.4683 -1.0158 -0.8776 51246TIP3 H224638 9.639 2.450 2.230 -0.0593 -0.7068 -1.6383 51247TIP3 OH224639 9.824 9.485 14.185 0.1605 0.4547 -0.1749 51247TIP3 H124640 9.780 9.413 14.231 -2.2817 -0.4540 -3.5462 51247TIP3 H224641 9.887 9.442 14.128 -0.3291 1.0563 -1.2060 51248TIP3 OH224642 1.834 10.960 2.859 0.4207 0.2077 -0.0785 51248TIP3 H124643 1.905 10.924 2.913 0.0476 -0.9664 -0.3345 51248TIP3 H224644 1.825 10.897 2.787 -0.2292 0.8631 -0.5798 51249TIP3 OH224645 7.071 10.361 12.231 -0.1689 0.3020 -0.3540 51249TIP3 H124646 7.138 10.326 12.173 0.0593 -1.0329 0.6570 51249TIP3 H224647 7.102 10.449 12.253 0.9255 -0.0502 -0.4218 51250TIP3 OH224648 8.570 10.464 13.430 -0.8936 -0.5245 0.1045 51250TIP3 H124649 8.582 10.374 13.461 -1.1501 -0.5189 0.2153 51250TIP3 H224650 8.639 10.475 13.364 -0.7045 -0.7203 0.2667 51251TIP3 OH224651 6.698 10.668 11.429 -0.3690 0.1392 -0.6051 51251TIP3 H124652 6.790 10.652 11.406 -0.3742 1.0663 -1.3477 51251TIP3 H224653 6.678 10.603 11.496 1.6934 1.7737 1.7688 51252TIP3 OH224654 4.247 5.981 0.628 0.1929 0.6301 -0.0062 51252TIP3 H124655 4.335 5.970 0.592 0.4315 -0.3851 0.8580 51252TIP3 H224656 4.226 6.073 0.611 1.4458 0.9097 -0.1496 51253TIP3 OH224657 4.772 4.411 4.281 0.5317 -0.4038 0.4247 51253TIP3 H124658 4.832 4.483 4.261 1.5149 -1.2689 0.2009 51253TIP3 H224659 4.739 4.383 4.195 -1.5574 1.1619 0.6331 51254TIP3 OH224660 2.893 8.494 3.132 0.2931 -0.5553 -0.0741 51254TIP3 H124661 2.976 8.502 3.179 -0.2244 0.5743 0.6957 51254TIP3 H224662 2.887 8.574 3.080 -0.0470 -0.9107 -0.5957 51255TIP3 OH224663 7.833 2.090 4.102 -0.2358 -0.0114 0.1488 51255TIP3 H124664 7.741 2.077 4.128 -0.8495 -0.5594 -2.1274 51255TIP3 H224665 7.867 2.001 4.092 0.7881 0.1765 1.6009 51256TIP3 OH224666 12.098 8.890 1.132 -0.1958 0.1115 -0.4420 51256TIP3 H124667 12.029 8.824 1.131 0.4035 -0.5153 -1.3398 51256TIP3 H224668 12.081 8.940 1.212 -1.3966 -0.3317 -0.3925 51257TIP3 OH224669 11.149 5.775 0.216 0.0889 0.1432 0.0242 51257TIP3 H124670 11.160 5.840 0.147 0.4243 0.3718 0.2897 51257TIP3 H224671 11.063 5.793 0.253 -0.1118 -0.0102 -0.3669 51258TIP3 OH224672 2.249 8.993 4.573 -0.3191 0.3084 0.1626 51258TIP3 H124673 2.240 9.041 4.656 -1.0860 0.8231 -0.2112 51258TIP3 H224674 2.280 8.906 4.600 -0.3595 0.5310 0.9768 51259TIP3 OH224675 10.930 11.839 4.151 -0.4100 0.1509 0.5191 51259TIP3 H124676 10.994 11.781 4.111 0.2304 0.1906 1.4635 51259TIP3 H224677 10.942 11.827 4.245 1.3415 3.4751 0.8594 51260TIP3 OH224678 1.292 6.190 3.265 0.2558 0.3507 -0.1789 51260TIP3 H124679 1.350 6.114 3.265 -0.5266 -0.3354 -2.5869 51260TIP3 H224680 1.215 6.160 3.313 0.5242 0.1269 0.1239 51261TIP3 OH224681 11.783 8.301 2.817 -0.8823 0.4785 0.0904 51261TIP3 H124682 11.858 8.354 2.843 -0.7228 1.0390 -1.4004 51261TIP3 H224683 11.808 8.263 2.732 -1.6630 -0.6143 0.3253 51262TIP3 OH224684 0.619 7.873 10.566 -0.4107 -0.4012 -0.0415 51262TIP3 H124685 0.645 7.848 10.655 -0.8721 0.1294 0.2510 51262TIP3 H224686 0.702 7.893 10.522 -0.1056 -1.5042 -0.0062 51263TIP3 OH224687 9.180 1.182 14.394 -0.5203 -0.7193 0.3002 51263TIP3 H124688 9.209 1.262 14.350 -0.4914 -1.1485 -0.4748 51263TIP3 H224689 9.146 1.212 14.478 -1.1180 0.1940 -0.2541 51264TIP3 OH224690 11.323 3.088 11.804 0.1296 0.6181 0.2509 51264TIP3 H124691 11.315 3.023 11.874 -0.4123 -0.9601 -1.1808 51264TIP3 H224692 11.417 3.104 11.797 0.2085 0.6086 1.1716 51265TIP3 OH224693 11.436 8.556 15.293 0.0636 -0.3643 -0.3311 51265TIP3 H124694 11.431 8.615 15.368 -0.2614 -0.2150 -0.4731 51265TIP3 H224695 11.437 8.468 15.332 -1.5328 -0.3392 -0.2013 51266TIP3 OH224696 7.190 3.432 15.355 0.6272 -0.7699 -0.1169 51266TIP3 H124697 7.100 3.408 15.331 0.6969 -2.0388 0.7607 51266TIP3 H224698 7.181 3.518 15.396 -0.2746 -1.0879 0.3912 51267TIP3 OH224699 0.249 4.500 4.114 -0.1304 0.3104 -0.9325 51267TIP3 H124700 0.341 4.524 4.118 -0.4837 1.6277 0.6908 51267TIP3 H224701 0.234 4.473 4.024 1.9449 -0.4307 -1.0943 51268TIP3 OH224702 9.930 6.873 15.187 0.1720 0.0360 0.8769 51268TIP3 H124703 9.975 6.891 15.269 -0.1134 0.1352 1.0097 51268TIP3 H224704 9.852 6.928 15.189 0.1791 0.0610 0.5271 51269TIP3 OH224705 1.646 2.489 0.377 0.5450 0.1815 0.4159 51269TIP3 H124706 1.627 2.537 0.297 -2.4302 0.2335 1.0494 51269TIP3 H224707 1.726 2.529 0.411 0.0861 2.3299 -0.8586 51270TIP3 OH224708 11.983 1.969 11.484 -0.2128 -0.2343 -0.2463 51270TIP3 H124709 12.047 1.942 11.419 -1.0922 -3.7400 0.1600 51270TIP3 H224710 12.031 1.967 11.567 -0.0513 0.4956 -0.3116 51271TIP3 OH224711 1.660 3.989 12.805 -0.0920 -0.5067 0.1543 51271TIP3 H124712 1.659 3.940 12.723 -1.1372 1.5749 -1.1652 51271TIP3 H224713 1.583 3.959 12.853 0.2916 -1.4252 0.2193 51272TIP3 OH224714 6.699 3.646 3.624 -0.2032 0.0638 0.9626 51272TIP3 H124715 6.669 3.727 3.665 -0.2173 -0.6222 2.3710 51272TIP3 H224716 6.699 3.665 3.530 -1.4132 1.2800 1.1812 51273TIP3 OH224717 8.816 3.806 13.717 0.8100 -0.8966 -0.3532 51273TIP3 H124718 8.845 3.832 13.805 2.5760 0.7268 -1.3186 51273TIP3 H224719 8.898 3.791 13.669 -0.0604 -0.3117 -2.0988 51274TIP3 OH224720 8.468 9.841 10.777 -0.2852 0.8268 -0.1097 51274TIP3 H124721 8.521 9.802 10.847 0.6264 -0.0548 -1.2426 51274TIP3 H224722 8.522 9.912 10.743 0.3605 -0.2535 -1.4543 51275TIP3 OH224723 6.586 8.755 9.880 -0.0422 0.1397 0.7474 51275TIP3 H124724 6.537 8.832 9.909 1.1387 1.6399 -1.0343 51275TIP3 H224725 6.649 8.739 9.950 -0.4595 0.6203 1.2458 51276TIP3 OH224726 7.846 8.144 12.259 0.4813 -0.2315 0.2630 51276TIP3 H124727 7.862 8.190 12.177 0.0645 0.5604 0.6182 51276TIP3 H224728 7.917 8.079 12.264 0.4870 -0.3165 -0.7343 51277TIP3 OH224729 10.922 11.246 3.582 0.2637 -0.0495 0.0676 51277TIP3 H124730 10.889 11.309 3.518 0.6161 -0.1178 -0.1839 51277TIP3 H224731 10.895 11.282 3.667 0.6607 0.5682 -0.0583 51278TIP3 OH224732 1.373 3.010 3.389 -0.2687 -0.2713 -0.6423 51278TIP3 H124733 1.445 2.954 3.417 0.2368 0.8585 0.4183 51278TIP3 H224734 1.337 2.967 3.311 2.3329 -0.2263 -1.9752 51279TIP3 OH224735 0.580 3.083 14.722 0.2913 -0.0495 -0.0624 51279TIP3 H124736 0.580 3.165 14.771 1.0994 -0.1927 0.1975 51279TIP3 H224737 0.586 3.109 14.631 -2.1727 0.2556 -0.2130 51280TIP3 OH224738 7.355 3.692 11.681 -0.3167 -0.0912 0.3925 51280TIP3 H124739 7.265 3.685 11.712 -0.3547 0.7788 0.5283 51280TIP3 H224740 7.361 3.630 11.609 -0.9492 -0.3415 0.5474 51281TIP3 OH224741 6.089 11.957 0.865 0.1593 -0.3015 -0.2785 51281TIP3 H124742 6.108 12.030 0.806 0.1206 -0.5346 -0.5802 51281TIP3 H224743 6.084 11.997 0.951 -1.5312 0.3297 -0.6441 51282TIP3 OH224744 10.482 5.406 14.362 0.3463 0.7249 -0.0692 51282TIP3 H124745 10.487 5.393 14.267 -0.2985 1.5894 -0.2266 51282TIP3 H224746 10.392 5.435 14.378 0.4638 0.6282 0.8039 51283TIP3 OH224747 7.450 2.860 9.965 0.0295 0.3427 -0.0171 51283TIP3 H124748 7.414 2.821 10.045 0.7452 -0.6915 -0.1711 51283TIP3 H224749 7.382 2.919 9.933 0.9728 3.5364 3.2012 51284TIP3 OH224750 7.402 1.649 10.829 0.6486 0.5290 0.0633 51284TIP3 H124751 7.400 1.614 10.918 2.9394 1.4637 0.5675 51284TIP3 H224752 7.458 1.726 10.835 0.8251 0.6476 -2.1861 51285TIP3 OH224753 4.834 2.930 2.424 -0.5666 0.0456 -0.3244 51285TIP3 H124754 4.741 2.912 2.442 -0.4340 -2.3100 -1.4645 51285TIP3 H224755 4.878 2.916 2.508 -1.2455 1.5255 0.3104 51286TIP3 OH224756 9.822 11.670 1.295 -0.2078 -0.4019 0.1414 51286TIP3 H124757 9.773 11.746 1.329 0.2323 -0.7615 1.6214 51286TIP3 H224758 9.774 11.645 1.216 0.2098 2.0289 -0.9751 51287TIP3 OH224759 9.755 1.439 11.626 -0.0369 -0.1551 -0.2759 51287TIP3 H124760 9.796 1.393 11.553 -1.0023 0.5951 -1.3228 51287TIP3 H224761 9.694 1.375 11.662 1.1758 -0.8819 0.5671 51288TIP3 OH224762 1.679 3.576 3.228 -0.6025 0.2001 -0.0839 51288TIP3 H124763 1.649 3.663 3.201 -0.6352 0.7563 1.6179 51288TIP3 H224764 1.772 3.576 3.207 -0.9233 0.0063 -1.6063 51289TIP3 OH224765 8.429 8.820 3.450 -0.1706 0.3532 0.2924 51289TIP3 H124766 8.361 8.793 3.512 -0.7790 0.6778 -0.2154 51289TIP3 H224767 8.469 8.897 3.489 0.6708 -0.4862 1.1212 51290TIP3 OH224768 5.087 1.477 10.234 -0.6363 0.3434 0.0764 51290TIP3 H124769 5.171 1.471 10.279 0.1641 1.1132 -1.2443 51290TIP3 H224770 5.062 1.387 10.216 -1.3086 -0.0336 2.5842 51291TIP3 OH224771 11.699 6.850 4.316 0.0908 0.1070 0.1018 51291TIP3 H124772 11.680 6.784 4.383 1.8453 2.2090 2.9313 51291TIP3 H224773 11.754 6.805 4.252 1.5404 -1.1781 2.1186 51292TIP3 OH224774 3.207 4.757 10.874 0.1636 0.1573 0.5172 51292TIP3 H124775 3.253 4.702 10.938 -0.3151 -0.3254 0.4536 51292TIP3 H224776 3.176 4.832 10.924 -2.8087 -1.6057 1.5679 51293TIP3 OH224777 1.074 0.780 4.222 -0.1590 0.0950 -0.2051 51293TIP3 H124778 1.154 0.746 4.261 0.3128 2.5100 1.1334 51293TIP3 H224779 1.098 0.799 4.131 0.7887 0.6668 0.1479 51294TIP3 OH224780 5.109 6.327 4.938 -0.0442 0.4391 -0.7087 51294TIP3 H124781 5.086 6.413 4.974 -2.4682 -0.5557 0.3973 51294TIP3 H224782 5.197 6.310 4.970 -0.3963 1.5584 0.9861 51295TIP3 OH224783 4.104 3.784 15.253 0.4508 -0.3322 0.7866 51295TIP3 H124784 4.140 3.870 15.230 -0.0018 -0.3174 0.0959 51295TIP3 H224785 4.179 3.725 15.246 0.4700 -0.2239 -0.1752 51296TIP3 OH224786 8.960 10.855 11.104 -0.8595 -0.7724 0.2149 51296TIP3 H124787 9.013 10.900 11.170 0.0408 -2.0147 0.3719 51296TIP3 H224788 8.873 10.894 11.113 -0.3058 0.3919 0.8488 51297TIP3 OH224789 7.308 2.239 1.190 0.0154 0.0233 0.4721 51297TIP3 H124790 7.399 2.225 1.163 -0.3872 -1.3959 -0.2490 51297TIP3 H224791 7.286 2.326 1.156 0.9174 0.1154 0.1055 51298TIP3 OH224792 6.944 8.428 12.525 0.0006 0.0758 -0.0803 51298TIP3 H124793 7.028 8.428 12.479 -0.2546 -1.0709 -0.5775 51298TIP3 H224794 6.892 8.494 12.479 1.3147 2.4276 1.6136 51299TIP3 OH224795 4.647 2.713 10.609 0.1556 -0.1249 -0.4740 51299TIP3 H124796 4.714 2.690 10.673 0.3296 -0.6300 -0.8328 51299TIP3 H224797 4.602 2.630 10.591 -1.0842 0.3278 0.3382 51300TIP3 OH224798 5.894 10.353 11.659 0.1006 -0.1009 -0.3471 51300TIP3 H124799 5.880 10.447 11.656 0.6780 0.0778 1.4486 51300TIP3 H224800 5.817 10.319 11.705 0.7353 -0.2746 0.6132 51301TIP3 OH224801 10.515 11.133 1.743 -0.9357 -0.0218 -0.6466 51301TIP3 H124802 10.543 11.164 1.829 -2.9961 0.5530 -0.1277 51301TIP3 H224803 10.432 11.177 1.728 -1.1665 -0.9986 -2.4407 51302TIP3 OH224804 5.105 1.972 10.150 -0.2925 0.2848 0.4785 51302TIP3 H124805 5.051 1.901 10.185 -0.8672 1.1251 1.3340 51302TIP3 H224806 5.165 1.928 10.089 -1.3202 -0.7802 0.2046 51303TIP3 OH224807 5.665 8.469 13.682 0.2459 0.0717 0.2229 51303TIP3 H124808 5.742 8.518 13.650 1.0241 -1.0387 0.3324 51303TIP3 H224809 5.696 8.425 13.761 0.0649 -1.8785 -0.7326 51304TIP3 OH224810 11.762 6.615 1.838 0.6386 0.2265 0.2103 51304TIP3 H124811 11.765 6.540 1.779 1.0241 1.3621 -1.2682 51304TIP3 H224812 11.712 6.584 1.914 0.0456 -1.2535 -0.7439 51305TIP3 OH224813 5.965 5.935 1.053 0.2447 -0.3278 0.1248 51305TIP3 H124814 5.945 6.009 1.111 0.6599 1.2570 -1.6641 51305TIP3 H224815 6.051 5.905 1.082 1.1404 1.4195 -0.5663 51306TIP3 OH224816 4.845 1.582 9.667 -0.4278 0.0633 0.2701 51306TIP3 H124817 4.845 1.628 9.751 -0.2843 -1.2098 0.9991 51306TIP3 H224818 4.764 1.610 9.624 -0.5522 0.6578 0.8778 51307TIP3 OH224819 8.508 4.282 10.948 0.1588 0.5598 0.2363 51307TIP3 H124820 8.419 4.283 10.912 -0.0066 0.6274 0.6490 51307TIP3 H224821 8.563 4.260 10.873 -0.1439 1.0948 -0.1484 51308TIP3 OH224822 3.919 6.693 11.721 0.0094 0.1242 -0.1375 51308TIP3 H124823 3.923 6.643 11.639 1.5816 1.5973 -1.0308 51308TIP3 H224824 3.855 6.762 11.704 1.9695 1.8347 -1.0562 51309TIP3 OH224825 7.597 11.623 1.586 0.1531 0.1109 -0.2486 51309TIP3 H124826 7.617 11.644 1.678 -1.1993 -1.2041 0.3879 51309TIP3 H224827 7.611 11.706 1.539 1.9139 0.5554 0.9319 51310TIP3 OH224828 6.623 1.013 15.163 -0.4627 0.7503 0.1101 51310TIP3 H124829 6.582 1.086 15.209 0.0710 0.3226 1.2818 51310TIP3 H224830 6.684 0.975 15.226 1.9202 1.4757 -1.6174 51311TIP3 OH224831 1.309 0.635 14.151 -0.6075 0.7215 -0.3939 51311TIP3 H124832 1.342 0.704 14.094 -1.1915 -0.1879 -1.9035 51311TIP3 H224833 1.302 0.558 14.095 -1.6237 -0.1178 0.8001 51312TIP3 OH224834 4.622 3.312 4.401 0.2632 0.5470 -0.6782 51312TIP3 H124835 4.691 3.341 4.461 0.6971 0.7396 -1.2555 51312TIP3 H224836 4.635 3.217 4.396 -1.1454 0.2055 1.1924 51313TIP3 OH224837 9.230 10.383 11.144 0.2196 -0.3272 0.5686 51313TIP3 H124838 9.150 10.337 11.119 0.4886 0.1363 -1.2907 51313TIP3 H224839 9.200 10.469 11.175 -0.1214 -0.9290 1.9912 51314TIP3 OH224840 4.056 7.951 10.431 0.0462 0.0635 -0.6171 51314TIP3 H124841 4.083 7.859 10.430 -0.9252 -0.2314 -0.4968 51314TIP3 H224842 3.991 7.958 10.361 -2.0744 -0.0598 1.2283 51315TIP3 OH224843 3.372 3.696 14.851 -0.3578 -0.5028 0.5479 51315TIP3 H124844 3.430 3.706 14.776 -1.8431 0.6295 -0.4943 51315TIP3 H224845 3.306 3.764 14.841 -1.4126 -1.2148 2.1366 51316TIP3 OH224846 5.959 2.330 2.276 -0.4971 0.4057 0.4200 51316TIP3 H124847 5.924 2.374 2.199 -1.8130 0.1771 0.8502 51316TIP3 H224848 5.918 2.243 2.274 2.1930 -0.9384 -0.5283 51317TIP3 OH224849 11.525 9.578 15.250 0.1573 -0.5399 0.5003 51317TIP3 H124850 11.554 9.499 15.296 -0.1783 -1.4644 -0.7971 51317TIP3 H224851 11.606 9.626 15.233 0.2359 0.1371 2.5258 51318TIP3 OH224852 9.173 11.727 2.534 0.0862 0.4268 -0.4441 51318TIP3 H124853 9.084 11.699 2.553 0.1383 -0.4992 -1.4502 51318TIP3 H224854 9.165 11.821 2.515 -0.9953 0.0417 -2.1763 51319TIP3 OH224855 1.889 5.489 13.031 0.1533 0.1776 -0.4669 51319TIP3 H124856 1.808 5.512 12.986 0.2086 -0.4617 -0.9059 51319TIP3 H224857 1.958 5.512 12.968 0.2553 -0.2801 -0.5243 51320TIP3 OH224858 1.940 0.037 13.068 -0.1494 0.3829 0.0400 51320TIP3 H124859 1.938 0.069 12.977 1.5532 2.5107 0.6516 51320TIP3 H224860 2.019 0.077 13.105 0.9044 -2.8578 1.6351 51321TIP3 OH224861 8.370 10.192 13.579 0.6070 0.2341 -0.0544 51321TIP3 H124862 8.295 10.241 13.614 0.2277 -0.4451 0.0987 51321TIP3 H224863 8.344 10.167 13.490 0.7747 0.2595 -0.1121 51322TIP3 OH224864 9.334 10.416 0.983 0.5749 0.0502 -0.3363 51322TIP3 H124865 9.253 10.433 0.934 0.4391 1.7857 0.4024 51322TIP3 H224866 9.404 10.443 0.924 0.5872 -0.8654 -0.7452 51323TIP3 OH224867 0.689 3.528 4.919 0.7452 -0.7225 0.3098 51323TIP3 H124868 0.739 3.609 4.919 -2.1251 1.2111 0.1591 51323TIP3 H224869 0.602 3.554 4.950 -1.1565 -3.1195 -2.4729 51324TIP3 OH224870 0.293 10.679 10.906 0.5376 -0.3620 0.6861 51324TIP3 H124871 0.253 10.648 10.987 -0.8283 1.5608 0.8326 51324TIP3 H224872 0.227 10.737 10.868 2.4479 1.4395 -0.0849 51325TIP3 OH224873 9.942 1.386 3.062 0.1776 0.0832 0.3179 51325TIP3 H124874 9.857 1.404 3.021 0.1595 -1.5944 -0.4730 51325TIP3 H224875 9.923 1.376 3.155 -0.5823 -0.7520 0.0807 51326TIP3 OH224876 11.483 4.530 12.436 -0.6614 -0.2186 0.7195 51326TIP3 H124877 11.503 4.501 12.347 1.6841 -1.5518 1.5761 51326TIP3 H224878 11.390 4.551 12.435 -0.4912 0.7083 -2.2616 51327TIP3 OH224879 6.997 7.772 3.243 0.4078 0.3622 0.1718 51327TIP3 H124880 7.052 7.701 3.209 0.8183 0.7098 0.0940 51327TIP3 H224881 7.032 7.851 3.201 0.0403 0.6263 0.3590 51328TIP3 OH224882 5.997 4.994 11.398 0.3984 0.2063 -0.0255 51328TIP3 H124883 6.077 4.941 11.398 0.6005 0.5087 0.1389 51328TIP3 H224884 6.007 5.052 11.322 0.4272 0.3824 0.1127 51329TIP3 OH224885 10.549 1.119 9.910 0.1531 0.1402 -0.9321 51329TIP3 H124886 10.515 1.038 9.872 0.9196 -0.9610 0.5818 51329TIP3 H224887 10.575 1.172 9.835 3.6211 -2.7894 -2.1251 51330TIP3 OH224888 5.259 8.441 5.361 0.1462 -0.3847 -0.2960 51330TIP3 H124889 5.230 8.529 5.385 0.6692 -0.1316 -0.5777 51330TIP3 H224890 5.229 8.430 5.270 0.5150 -0.2994 -0.4315 51331TIP3 OH224891 2.984 1.689 10.929 0.1288 -0.4506 0.6993 51331TIP3 H124892 2.968 1.711 11.020 -0.4439 -0.8737 0.7087 51331TIP3 H224893 3.058 1.744 10.903 -1.5955 1.9645 0.5269 51332TIP3 OH224894 0.975 4.566 3.402 -0.4837 -0.3050 0.2638 51332TIP3 H124895 0.959 4.477 3.370 -1.2568 -0.5197 1.1903 51332TIP3 H224896 0.958 4.622 3.327 -2.6157 -0.7568 0.3543 51333TIP3 OH224897 6.634 3.335 2.874 -0.2731 0.2564 -0.0548 51333TIP3 H124898 6.597 3.418 2.905 0.2014 0.1593 0.7803 51333TIP3 H224899 6.619 3.337 2.779 -1.6975 0.5712 0.1515 51334TIP3 OH224900 4.617 11.466 2.073 -0.4300 -0.4883 0.2316 51334TIP3 H124901 4.619 11.375 2.043 1.7382 -0.4534 0.1156 51334TIP3 H224902 4.618 11.460 2.168 -1.1687 -0.5811 0.2362 51335TIP3 OH224903 0.966 8.558 12.201 0.5936 -0.0680 -0.5789 51335TIP3 H124904 0.883 8.599 12.178 -0.5068 -1.3476 0.8480 51335TIP3 H224905 1.032 8.613 12.161 -0.7846 2.7335 0.6859 51336TIP3 OH224906 5.585 8.013 10.461 -0.2508 0.0954 0.1328 51336TIP3 H124907 5.587 8.076 10.390 1.2922 -0.5340 -0.4200 51336TIP3 H224908 5.551 7.933 10.421 0.6946 -0.2832 0.0731 51337TIP3 OH224909 3.530 2.626 12.708 0.1512 -0.7071 -0.3246 51337TIP3 H124910 3.454 2.569 12.704 1.9890 -3.3735 0.3123 51337TIP3 H224911 3.562 2.617 12.798 1.4338 0.0733 -0.6759 51338TIP3 OH224912 0.199 4.354 3.274 0.4152 0.3717 -0.0151 51338TIP3 H124913 0.250 4.388 3.200 1.0742 -1.9008 -0.6857 51338TIP3 H224914 0.113 4.336 3.236 0.4585 0.1016 0.0173 51339TIP3 OH224915 5.548 10.366 2.334 -0.1281 0.0475 0.2780 51339TIP3 H124916 5.570 10.443 2.387 -0.5639 0.8819 -0.7246 51339TIP3 H224917 5.470 10.391 2.285 1.1169 -0.1028 -1.9346 51340TIP3 OH224918 2.516 0.751 12.186 -0.6160 -0.2155 -0.0021 51340TIP3 H124919 2.608 0.737 12.210 -0.4355 1.2779 0.2845 51340TIP3 H224920 2.467 0.737 12.266 -0.6561 -1.0925 -0.1740 51341TIP3 OH224921 2.922 0.132 11.690 -0.0351 -0.2645 -0.8217 51341TIP3 H124922 2.911 0.127 11.596 -1.7742 0.4250 -0.6944 51341TIP3 H224923 2.914 0.225 11.710 2.0805 -0.1809 -0.1538 51342TIP3 OH224924 4.876 5.995 4.034 -0.1355 0.3777 0.1722 51342TIP3 H124925 4.898 6.088 4.038 -1.0887 0.5756 2.0019 51342TIP3 H224926 4.831 5.985 3.950 0.0413 1.5492 -0.0786 51343TIP3 OH224927 11.542 2.336 0.915 0.3385 0.2369 -0.3803 51343TIP3 H124928 11.521 2.390 0.839 -1.1079 0.2494 -0.0084 51343TIP3 H224929 11.527 2.394 0.990 -0.3543 -0.3995 -0.0139 51344TIP3 OH224930 2.484 6.170 14.805 0.2418 -0.4423 -0.4862 51344TIP3 H124931 2.540 6.140 14.876 -0.6040 -1.5682 -0.2754 51344TIP3 H224932 2.458 6.259 14.831 1.3391 -0.1750 -0.2523 51345TIP3 OH224933 6.306 9.702 10.341 0.2698 -0.0349 -0.0556 51345TIP3 H124934 6.280 9.610 10.348 0.1058 0.1249 1.6962 51345TIP3 H224935 6.393 9.699 10.301 -1.1490 -0.7129 -3.4531 51346TIP3 OH224936 11.810 4.508 12.146 0.1887 -0.4769 -0.0333 51346TIP3 H124937 11.804 4.418 12.115 0.4188 -0.8782 1.0746 51346TIP3 H224938 11.899 4.517 12.179 -0.1694 -0.1903 0.8942 51347TIP3 OH224939 6.593 10.290 4.063 -0.0229 0.4228 0.0497 51347TIP3 H124940 6.567 10.204 4.028 0.1411 0.1737 0.5385 51347TIP3 H224941 6.583 10.282 4.157 -1.0363 1.2907 0.0396 51348TIP3 OH224942 3.617 4.105 5.112 0.0933 -0.2495 -0.3987 51348TIP3 H124943 3.615 4.146 5.198 -0.2580 -0.9235 -0.0810 51348TIP3 H224944 3.642 4.176 5.052 -0.3232 0.3804 0.1621 51349TIP3 OH224945 6.372 6.908 10.601 -0.5292 -0.3622 -0.0544 51349TIP3 H124946 6.366 6.839 10.668 0.8165 -1.7998 -1.3087 51349TIP3 H224947 6.466 6.914 10.582 -0.6893 1.4429 -0.3930 51350TIP3 OH224948 11.346 11.726 14.137 0.2560 -0.0224 -0.4069 51350TIP3 H124949 11.385 11.798 14.187 0.5391 0.7185 -1.6328 51350TIP3 H224950 11.386 11.734 14.050 0.7258 -2.0332 -0.4159 51351TIP3 OH224951 5.960 11.804 2.080 0.1643 -0.2869 0.1559 51351TIP3 H124952 5.901 11.865 2.123 -0.7357 -0.6402 -0.5380 51351TIP3 H224953 5.960 11.726 2.136 -1.1117 -0.7983 -0.5010 51352TIP3 OH224954 10.876 10.280 3.143 -0.4171 -0.0607 0.0301 51352TIP3 H124955 10.879 10.366 3.103 -2.3403 0.3060 0.5757 51352TIP3 H224956 10.840 10.222 3.076 0.2670 -0.3229 -0.1216 51353TIP3 OH224957 10.970 11.570 3.950 0.3512 -0.0487 0.4121 51353TIP3 H124958 10.875 11.564 3.951 0.2617 1.0774 -0.1839 51353TIP3 H224959 10.999 11.490 3.994 -0.8435 -0.9627 -0.3696 51354TIP3 OH224960 9.299 5.748 13.870 0.6537 -0.2767 -0.3917 51354TIP3 H124961 9.367 5.710 13.926 2.8910 0.8016 -2.2401 51354TIP3 H224962 9.289 5.837 13.902 0.3526 -0.3151 -0.3717 51355TIP3 OH224963 6.079 5.567 12.614 -0.0698 -0.4252 0.0168 51355TIP3 H124964 6.062 5.660 12.597 -0.3785 -0.5561 -0.3962 51355TIP3 H224965 6.049 5.553 12.704 0.0386 -0.1103 0.1041 51356TIP3 OH224966 7.663 4.433 3.785 -0.4181 0.5145 0.0152 51356TIP3 H124967 7.573 4.461 3.769 -0.5058 0.1608 -0.1157 51356TIP3 H224968 7.682 4.461 3.875 -0.9262 -0.1033 0.3239 51357TIP3 OH224969 9.548 7.474 3.991 -0.3595 -0.0479 -0.2785 51357TIP3 H124970 9.541 7.394 3.939 2.6463 -0.2698 -0.4860 51357TIP3 H224971 9.591 7.537 3.934 1.4299 0.2496 1.2896 51358TIP3 OH224972 5.855 1.089 12.671 0.1164 0.1080 0.6911 51358TIP3 H124973 5.802 1.044 12.736 0.1889 -0.1696 0.5618 51358TIP3 H224974 5.934 1.114 12.718 0.1400 -0.0346 0.7286 51359TIP3 OH224975 11.807 6.886 9.380 -0.3495 -0.1736 0.4627 51359TIP3 H124976 11.896 6.850 9.373 0.6197 1.2176 3.7251 51359TIP3 H224977 11.753 6.810 9.404 -0.1465 -1.0576 -1.6777 51360TIP3 OH224978 0.673 8.616 1.452 0.3244 -0.1731 0.4446 51360TIP3 H124979 0.667 8.700 1.408 0.3115 -0.5820 -0.3457 51360TIP3 H224980 0.727 8.562 1.394 0.6865 -0.5857 1.1432 51361TIP3 OH224981 6.094 5.117 11.923 0.1635 -0.0775 -0.2139 51361TIP3 H124982 6.177 5.076 11.946 0.7841 1.1070 -0.2639 51361TIP3 H224983 6.068 5.074 11.841 -0.3936 -1.9670 0.8842 51362TIP3 OH224984 10.720 6.391 1.447 -0.5103 0.2345 0.1230 51362TIP3 H124985 10.764 6.315 1.408 -1.1040 1.0860 -2.3845 51362TIP3 H224986 10.662 6.353 1.514 1.2266 -1.2284 0.8712 51363TIP3 OH224987 9.105 3.538 15.360 0.2603 -0.1164 0.2121 51363TIP3 H124988 9.053 3.528 15.440 1.9692 -1.4931 1.2298 51363TIP3 H224989 9.124 3.632 15.356 -0.4356 0.0803 1.0328 51364TIP3 OH224990 6.350 1.833 12.868 0.0464 0.7443 0.3161 51364TIP3 H124991 6.366 1.898 12.936 -1.1943 1.2921 0.0997 51364TIP3 H224992 6.269 1.861 12.826 -0.0216 -0.4372 -0.3827 51365TIP3 OH224993 0.386 8.236 2.145 -0.0867 0.2406 0.2858 51365TIP3 H124994 0.450 8.172 2.176 -0.5198 -0.7720 -0.8459 51365TIP3 H224995 0.301 8.202 2.175 -0.2089 0.9999 0.8342 51366TIP3 OH224996 7.429 10.523 4.314 -0.7754 0.4699 0.6803 51366TIP3 H124997 7.434 10.428 4.316 1.3659 0.4665 -1.0429 51366TIP3 H224998 7.372 10.546 4.387 -1.1502 -2.1037 1.2825 51367TIP3 OH224999 11.212 1.124 13.680 -0.0871 0.8779 -0.1418 51367TIP3 H125000 11.305 1.114 13.701 -0.0300 -0.6172 -0.9253 51367TIP3 H225001 11.168 1.128 13.765 0.5084 -0.6173 0.2638 51368TIP3 OH225002 8.248 11.787 0.792 -0.1922 -0.2715 -0.2668 51368TIP3 H125003 8.203 11.847 0.850 -0.6433 -1.1434 0.3096 51368TIP3 H225004 8.335 11.778 0.829 0.8243 2.0688 -1.8471 51369TIP3 OH225005 5.866 4.916 12.130 -0.3724 0.0468 0.4412 51369TIP3 H125006 5.939 4.921 12.069 -1.0831 0.5510 -0.3915 51369TIP3 H225007 5.906 4.892 12.214 1.0684 2.4790 0.5506 51370TIP3 OH225008 0.382 9.255 4.784 -0.0820 -0.1157 0.0215 51370TIP3 H125009 0.430 9.320 4.734 -0.6407 0.4335 0.1797 51370TIP3 H225010 0.434 9.175 4.777 -0.0402 0.0070 -1.2519 51371TIP3 OH225011 4.169 10.847 13.670 -0.2793 0.0618 -0.2011 51371TIP3 H125012 4.160 10.903 13.593 1.6304 0.8632 0.0886 51371TIP3 H225013 4.247 10.794 13.651 -0.2045 -0.2249 0.8658 51372TIP3 OH225014 1.530 0.566 11.903 -0.2387 -0.0572 -0.4715 51372TIP3 H125015 1.479 0.613 11.969 -0.8979 0.7791 -1.5425 51372TIP3 H225016 1.505 0.475 11.913 -0.6719 0.1214 0.1384 51373TIP3 OH225017 3.534 11.512 11.519 0.4317 -0.7546 -0.1484 51373TIP3 H125018 3.549 11.548 11.432 -0.2842 -0.0429 0.0182 51373TIP3 H225019 3.462 11.563 11.555 1.5958 -0.1120 1.3921 51374TIP3 OH225020 7.214 1.777 9.748 -0.1704 -0.0714 -0.6040 51374TIP3 H125021 7.240 1.783 9.840 -0.8201 0.9827 -0.4717 51374TIP3 H225022 7.212 1.683 9.730 -1.6841 -0.3851 0.9519 51375TIP3 OH225023 2.972 8.724 2.990 -0.4044 0.2607 0.0722 51375TIP3 H125024 3.062 8.740 3.018 -0.3565 -1.0503 0.7731 51375TIP3 H225025 2.934 8.811 2.979 1.0222 0.8342 -0.4893 51376TIP3 OH225026 8.907 3.544 12.451 -0.2800 0.7604 0.2243 51376TIP3 H125027 8.832 3.539 12.509 -0.3467 -0.7552 0.0481 51376TIP3 H225028 8.973 3.487 12.491 0.0210 0.4592 -0.6600 51377TIP3 OH225029 9.742 11.850 11.007 -0.1524 0.2878 -0.1556 51377TIP3 H125030 9.720 11.912 11.076 -2.1820 -0.5180 -0.0112 51377TIP3 H225031 9.687 11.774 11.025 0.5546 -0.6329 -1.6849 51378TIP3 OH225032 11.968 11.396 4.686 -0.0189 0.1970 -0.0482 51378TIP3 H125033 11.969 11.350 4.602 -1.3271 1.4419 -0.8004 51378TIP3 H225034 11.898 11.354 4.735 -1.7732 1.8033 -1.0493 51379TIP3 OH225035 4.098 8.584 14.391 -0.2825 -0.8722 -0.1042 51379TIP3 H125036 4.068 8.525 14.322 -0.1560 -1.8919 0.6868 51379TIP3 H225037 4.033 8.574 14.461 -0.7145 0.5580 -0.2529 51380TIP3 OH225038 11.693 8.036 4.527 0.3641 -0.2169 -0.0254 51380TIP3 H125039 11.723 7.956 4.569 -1.6333 -1.8821 -1.5573 51380TIP3 H225040 11.660 8.091 4.599 -0.4594 -1.8116 0.8528 51381TIP3 OH225041 8.587 4.443 3.294 0.3522 0.1305 -0.1653 51381TIP3 H125042 8.528 4.443 3.219 -0.0810 -0.7338 0.1568 51381TIP3 H225043 8.562 4.365 3.343 0.8017 0.5481 0.7426 51382TIP3 OH225044 4.742 6.074 12.009 -0.0541 -0.4409 -0.3009 51382TIP3 H125045 4.675 6.041 11.949 0.4201 2.1735 -2.4393 51382TIP3 H225046 4.712 6.162 12.032 1.9992 0.2885 -0.2748 51383TIP3 OH225047 7.359 9.555 15.392 0.0105 0.1643 -0.2214 51383TIP3 H125048 7.371 9.460 15.394 -1.1268 -0.0125 -0.8758 51383TIP3 H225049 7.267 9.568 15.411 0.6276 1.3166 2.4229 51384TIP3 OH225050 9.883 5.217 1.980 -0.0860 -0.0464 -0.8069 51384TIP3 H125051 9.971 5.234 2.014 -0.0634 1.3364 -1.5111 51384TIP3 H225052 9.896 5.199 1.887 -0.3653 -1.7733 -0.5460 51385TIP3 OH225053 8.373 1.483 4.426 -0.4540 0.0752 0.0512 51385TIP3 H125054 8.451 1.529 4.393 0.8639 -1.1871 1.2698 51385TIP3 H225055 8.301 1.543 4.407 0.6262 0.8256 -2.1018 51386TIP3 OH225056 3.736 9.678 4.216 0.2137 0.1196 0.3405 51386TIP3 H125057 3.800 9.708 4.281 -1.3039 1.6309 1.1894 51386TIP3 H225058 3.773 9.707 4.132 1.5903 -0.7864 0.5932 51387TIP3 OH225059 10.211 0.210 2.083 -0.0494 0.1382 0.3077 51387TIP3 H125060 10.198 0.115 2.088 2.1115 -0.2321 0.0475 51387TIP3 H225061 10.270 0.222 2.009 -0.3543 1.7093 0.2920 51388TIP3 OH225062 4.486 10.934 5.863 0.2992 0.6364 0.8255 51388TIP3 H125063 4.576 10.922 5.893 0.2082 0.3875 0.9978 51388TIP3 H225064 4.457 10.848 5.834 0.3068 0.8306 0.2234 51389TIP3 OH225065 8.069 0.843 15.443 -0.1634 0.6430 -0.2812 51389TIP3 H125066 8.038 0.807 0.065 0.2153 0.1220 -0.3662 51389TIP3 H225067 8.164 0.835 15.447 -0.1929 -0.4217 -1.2260 51390TIP3 OH225068 5.689 4.087 4.392 -0.2184 -0.0079 -0.0267 51390TIP3 H125069 5.739 4.166 4.412 0.8693 -0.4218 -1.0435 51390TIP3 H225070 5.634 4.112 4.318 -1.0709 0.2417 0.6613 51391TIP3 OH225071 4.259 3.205 15.070 0.0250 0.2581 -0.1207 51391TIP3 H125072 4.192 3.193 15.002 -0.5576 0.9102 0.3160 51391TIP3 H225073 4.209 3.212 15.151 0.4838 2.1464 0.0585 51392TIP3 OH225074 5.754 5.091 2.366 0.8929 0.9669 -0.6806 51392TIP3 H125075 5.844 5.113 2.341 1.1433 3.4941 1.9224 51392TIP3 H225076 5.764 5.030 2.439 0.4485 0.8393 -0.7238 51393TIP3 OH225077 8.504 5.181 4.699 -0.5494 0.3336 -0.1651 51393TIP3 H125078 8.525 5.097 4.741 -0.4100 1.0233 1.2246 51393TIP3 H225079 8.530 5.247 4.764 -0.9085 1.4487 -1.1155 51394TIP3 OH225080 9.247 8.318 11.504 -0.5364 0.2628 0.2973 51394TIP3 H125081 9.285 8.237 11.539 0.0101 1.1084 1.7080 51394TIP3 H225082 9.193 8.352 11.575 -1.9800 0.3911 -0.8099 51395TIP3 OH225083 7.996 9.694 1.488 -0.2953 0.0633 0.5515 51395TIP3 H125084 7.967 9.750 1.559 -2.5572 -0.7936 0.3773 51395TIP3 H225085 7.918 9.645 1.462 0.8082 -0.7173 -1.5449 51396TIP3 OH225086 2.997 11.498 14.191 0.2770 -0.1938 -0.1314 51396TIP3 H125087 3.088 11.504 14.162 0.9454 -0.6254 1.7235 51396TIP3 H225088 2.951 11.565 14.141 1.7096 0.3659 -0.7474 51397TIP3 OH225089 4.159 8.405 5.940 -0.0064 0.2408 -0.2144 51397TIP3 H125090 4.105 8.483 5.934 -0.3493 0.0639 0.4612 51397TIP3 H225091 4.155 8.380 6.033 0.8577 -0.0367 -0.2392 51398TIP3 OH225092 11.774 6.703 12.851 0.3882 -0.2890 0.3465 51398TIP3 H125093 11.717 6.719 12.776 0.8720 -1.1222 -0.2240 51398TIP3 H225094 11.862 6.696 12.812 0.8213 0.5223 1.1488 51399TIP3 OH225095 1.866 1.534 10.189 -0.6223 0.5734 0.3426 51399TIP3 H125096 1.876 1.595 10.116 1.1580 -0.3311 -0.2119 51399TIP3 H225097 1.952 1.532 10.231 -0.3932 -2.0854 -0.1023 51400TIP3 OH225098 8.970 2.170 5.033 0.7888 -0.0444 0.3160 51400TIP3 H125099 9.015 2.170 5.118 2.8079 -1.8366 -0.6766 51400TIP3 H225100 8.899 2.106 5.044 -0.7244 1.7029 1.4160 51401TIP3 OH225101 0.803 11.315 15.242 0.1372 0.5116 -0.5330 51401TIP3 H125102 0.894 11.321 15.269 -0.4884 -0.3452 2.0965 51401TIP3 H225103 0.806 11.295 15.148 2.6591 -0.4286 -0.3094 51402TIP3 OH225104 2.774 7.077 5.046 0.5815 0.5296 0.0863 51402TIP3 H125105 2.702 7.088 5.109 0.7048 1.1255 0.1267 51402TIP3 H225106 2.778 7.160 5.000 0.2496 -0.0229 -0.9804 51403TIP3 OH225107 2.204 11.988 4.076 0.5398 -0.0066 -0.0492 51403TIP3 H125108 2.286 11.986 4.124 0.5059 0.2826 0.0203 51403TIP3 H225109 2.220 11.932 4.000 0.9990 0.5291 -0.3535 51404TIP3 OH225110 0.470 0.790 11.582 0.6507 -0.5380 0.1646 51404TIP3 H125111 0.448 0.791 11.489 0.0890 1.7505 0.2490 51404TIP3 H225112 0.541 0.854 11.590 -0.2804 0.3810 1.4898 51405TIP3 OH225113 10.728 8.906 14.131 0.0453 0.4533 0.0485 51405TIP3 H125114 10.724 8.896 14.036 -0.5059 0.8310 0.0231 51405TIP3 H225115 10.809 8.863 14.157 -0.2464 -0.4401 -0.4953 51406TIP3 OH225116 0.120 7.695 4.988 0.7498 0.0173 0.1749 51406TIP3 H125117 0.163 7.778 5.010 -0.6592 0.3890 1.7807 51406TIP3 H225118 0.027 7.716 4.988 0.4577 -0.9523 -2.3446 51407TIP3 OH225119 8.037 5.585 12.317 0.1588 0.1963 -0.1045 51407TIP3 H125120 8.075 5.504 12.283 -1.6315 -0.8143 0.1894 51407TIP3 H225121 8.011 5.563 12.407 -0.7699 0.9294 -0.1771 51408TIP3 OH225122 9.410 3.919 11.242 -0.0287 -0.5428 0.3601 51408TIP3 H125123 9.377 3.925 11.332 0.2688 -0.9783 0.5031 51408TIP3 H225124 9.404 4.009 11.209 -2.1322 -0.7408 0.0800 51409TIP3 OH225125 12.100 11.062 3.831 0.2234 -0.1580 -0.8545 51409TIP3 H125126 0.032 11.134 3.860 0.5548 -1.3471 1.7285 51409TIP3 H225127 12.019 11.073 3.880 -0.5383 -0.3778 -2.0285 51410TIP3 OH225128 1.448 7.039 1.802 0.2355 0.3168 0.1470 51410TIP3 H125129 1.486 7.069 1.885 1.0113 -0.7754 0.2012 51410TIP3 H225130 1.385 6.972 1.827 0.8420 -0.3821 -0.1665 51411TIP3 OH225131 9.033 8.330 1.953 0.3051 -0.5334 -0.4546 51411TIP3 H125132 9.112 8.373 1.921 -1.1611 1.9576 -0.9537 51411TIP3 H225133 9.004 8.384 2.027 -0.9243 -1.4043 -0.2654 51412TIP3 OH225134 11.071 5.398 13.966 -0.6844 -0.1102 -0.4696 51412TIP3 H125135 11.120 5.338 13.909 -0.7654 -1.4524 0.8101 51412TIP3 H225136 11.128 5.474 13.976 -0.2294 -0.3011 -1.4903 51413TIP3 OH225137 1.358 5.883 13.216 -0.0453 0.3510 -0.0096 51413TIP3 H125138 1.437 5.903 13.167 1.0164 0.4571 1.6575 51413TIP3 H225139 1.306 5.963 13.210 -0.6878 -0.1676 -2.2165 51414TIP3 OH225140 8.435 6.899 5.565 -0.1069 -0.6323 0.0957 51414TIP3 H125141 8.495 6.948 5.509 -0.4067 0.1953 0.4875 51414TIP3 H225142 8.348 6.919 5.530 -0.2889 -0.1808 0.8007 51415TIP3 OH225143 3.455 2.134 10.250 0.6687 -0.1733 0.6404 51415TIP3 H125144 3.493 2.046 10.241 1.4193 0.2914 -1.1565 51415TIP3 H225145 3.516 2.191 10.204 -1.3818 0.8273 -1.0241 51416TIP3 OH225146 5.371 6.696 4.958 0.1144 0.2743 -0.3729 51416TIP3 H125147 5.403 6.646 4.882 0.9145 -0.9981 0.7599 51416TIP3 H225148 5.451 6.718 5.006 -0.4071 0.8235 0.2399 51417TIP3 OH225149 9.877 0.156 1.282 -0.4695 0.3868 0.1683 51417TIP3 H125150 9.932 0.231 1.259 -0.6433 0.6940 0.7287 51417TIP3 H225151 9.808 0.155 1.215 1.3275 -1.2584 -1.8125 51418TIP3 OH225152 1.660 6.339 15.128 0.2515 -0.0732 0.2594 51418TIP3 H125153 1.633 6.415 15.178 -1.4315 -1.6631 1.9128 51418TIP3 H225154 1.580 6.289 15.115 1.2606 -1.4537 -0.9859 51419TIP3 OH225155 10.611 6.744 14.124 0.2443 -0.0563 0.2010 51419TIP3 H125156 10.670 6.754 14.199 0.6458 0.2060 -0.1399 51419TIP3 H225157 10.639 6.663 14.082 0.3646 0.0704 0.0360 51420TIP3 OH225158 3.020 3.670 12.416 0.2462 0.5201 -0.1281 51420TIP3 H125159 3.061 3.739 12.364 -0.3005 0.4275 -0.6893 51420TIP3 H225160 2.934 3.704 12.439 -0.2968 -0.2331 -0.9825 51421TIP3 OH225161 3.332 1.679 13.150 -0.1224 -0.0557 0.5562 51421TIP3 H125162 3.248 1.685 13.194 0.9498 2.4529 2.5775 51421TIP3 H225163 3.344 1.765 13.110 1.5623 -0.2595 0.5316 51422TIP3 OH225164 6.467 2.591 4.093 -0.0236 -0.8955 0.5246 51422TIP3 H125165 6.479 2.515 4.036 -0.8739 -1.1239 0.6400 51422TIP3 H225166 6.518 2.569 4.172 0.9524 -0.6836 -0.0386 51423TIP3 OH225167 2.192 1.154 13.327 0.0578 0.0444 0.2372 51423TIP3 H125168 2.177 1.142 13.421 1.5430 0.2273 0.5282 51423TIP3 H225169 2.119 1.109 13.284 1.6205 -4.0056 1.3662 51424TIP3 OH225170 10.800 7.598 2.286 0.3561 0.0280 -0.2960 51424TIP3 H125171 10.743 7.673 2.306 1.9053 1.6390 -1.6737 51424TIP3 H225172 10.880 7.616 2.336 0.6711 -0.8244 -0.4945 51425TIP3 OH225173 10.614 3.504 13.194 -0.0427 0.0034 -0.9141 51425TIP3 H125174 10.578 3.417 13.179 -1.8653 0.8064 -1.5493 51425TIP3 H225175 10.625 3.541 13.106 -2.4506 1.5597 -0.6700 51426TIP3 OH225176 10.712 8.909 4.111 0.0584 0.2035 -0.8468 51426TIP3 H125177 10.771 8.896 4.185 -1.2387 -0.4915 0.1166 51426TIP3 H225178 10.681 8.821 4.090 -0.1089 0.4751 -1.7756 51427TIP3 OH225179 1.639 6.584 15.281 0.2459 -0.0311 0.5204 51427TIP3 H125180 1.691 6.578 15.361 0.3094 0.2692 0.5017 51427TIP3 H225181 1.553 6.615 15.311 0.2952 0.1628 0.4627 51428TIP3 OH225182 5.065 5.927 12.939 -0.0616 -0.3112 -0.0859 51428TIP3 H125183 5.151 5.956 12.968 0.2433 -1.0474 -0.2239 51428TIP3 H225184 5.068 5.832 12.948 -0.8818 -0.3411 -0.0372 51429TIP3 OH225185 6.193 10.840 2.430 -0.2364 -0.0913 -0.3049 51429TIP3 H125186 6.139 10.882 2.363 1.0011 -0.0127 -1.2931 51429TIP3 H225187 6.162 10.750 2.434 -0.7791 0.0873 -0.4932 51430TIP3 OH225188 3.206 5.817 0.715 0.1794 0.3866 -0.3083 51430TIP3 H125189 3.123 5.773 0.695 0.6379 -0.4286 -0.4215 51430TIP3 H225190 3.197 5.903 0.673 -1.7556 1.4502 2.0921 51431TIP3 OH225191 0.692 7.595 11.178 0.6581 0.1540 -0.2552 51431TIP3 H125192 0.704 7.500 11.181 -0.8560 -0.1039 -1.1382 51431TIP3 H225193 0.723 7.621 11.091 0.3008 0.3247 -0.3374 51432TIP3 OH225194 0.035 10.588 11.547 -0.0535 0.0522 -0.6689 51432TIP3 H125195 0.048 10.516 11.609 2.7845 -0.0763 -1.2888 51432TIP3 H225196 0.058 10.666 11.597 -0.2938 0.2388 -0.8460 51433TIP3 OH225197 7.943 8.751 0.516 -0.4693 0.3799 -0.4740 51433TIP3 H125198 8.022 8.792 0.481 -0.4219 1.6326 1.0041 51433TIP3 H225199 7.885 8.824 0.538 -0.6761 -0.3425 1.5839 51434TIP3 OH225200 11.377 6.121 11.402 0.9118 -0.0959 0.3565 51434TIP3 H125201 11.297 6.087 11.362 0.8827 -0.2950 0.5822 51434TIP3 H225202 11.372 6.216 11.388 1.7536 -0.2961 -1.6675 51435TIP3 OH225203 10.949 9.908 0.291 -0.4368 -0.6425 -0.1779 51435TIP3 H125204 11.020 9.948 0.240 -1.4535 0.4656 -0.7767 51435TIP3 H225205 10.977 9.818 0.305 1.0906 -0.2312 -0.3987 51436TIP3 OH225206 3.025 0.629 3.900 -0.2227 0.0213 0.8229 51436TIP3 H125207 2.942 0.639 3.947 -0.6933 -0.8650 0.2341 51436TIP3 H225208 3.009 0.556 3.840 0.7176 0.3918 0.0947 51437TIP3 OH225209 2.710 10.988 2.868 -0.1753 0.7305 -0.2186 51437TIP3 H125210 2.693 10.906 2.823 0.3044 1.0358 -0.9913 51437TIP3 H225211 2.701 10.968 2.961 -1.9792 0.2637 -0.4619 51438TIP3 OH225212 1.896 7.027 5.377 -0.3891 -0.0520 -0.0361 51438TIP3 H125213 1.939 6.942 5.369 -0.9260 -0.1741 -2.2219 51438TIP3 H225214 1.812 7.008 5.420 0.6834 -0.1450 2.1367 51439TIP3 OH225215 9.474 7.347 14.530 0.0259 -0.3247 0.3121 51439TIP3 H125216 9.398 7.393 14.564 0.9494 2.1860 -0.7575 51439TIP3 H225217 9.544 7.413 14.532 1.0648 -1.1913 -2.6928 51440TIP3 OH225218 10.476 2.246 13.825 0.2275 -0.5736 -0.1390 51440TIP3 H125219 10.533 2.173 13.801 0.0034 -1.1840 1.0867 51440TIP3 H225220 10.418 2.209 13.892 0.2515 0.7874 0.6637 51441TIP3 OH225221 8.956 5.442 11.071 0.0256 -0.3764 -0.4114 51441TIP3 H125222 8.870 5.407 11.093 -0.1136 0.6175 0.7317 51441TIP3 H225223 8.947 5.472 10.981 -0.2980 -1.8353 -0.8848 51442TIP3 OH225224 6.403 11.940 13.838 0.3559 0.7779 0.4187 51442TIP3 H125225 6.441 11.956 13.924 0.0023 2.8188 0.2512 51442TIP3 H225226 6.309 11.954 13.851 0.3964 2.0118 -0.4566 51443TIP3 OH225227 7.568 5.561 0.521 0.2132 -0.0700 0.3502 51443TIP3 H125228 7.525 5.546 0.437 -2.5664 1.7282 1.3059 51443TIP3 H225229 7.607 5.648 0.513 0.1390 0.0126 0.8073 51444TIP3 OH225230 6.938 7.842 9.603 -0.3371 -1.2077 -0.1966 51444TIP3 H125231 7.019 7.796 9.580 0.2172 -0.4454 0.1806 51444TIP3 H225232 6.913 7.805 9.687 0.4992 -0.3452 0.4512 51445TIP3 OH225233 5.503 9.745 4.268 -0.2107 0.0056 0.7089 51445TIP3 H125234 5.566 9.750 4.196 -0.7289 -1.1004 0.1600 51445TIP3 H225235 5.557 9.758 4.347 0.3387 1.3624 0.1442 51446TIP3 OH225236 9.384 0.133 13.940 0.5914 -0.1705 -0.3267 51446TIP3 H125237 9.443 0.074 13.893 0.1264 -0.6316 -0.3478 51446TIP3 H225238 9.339 0.077 14.004 0.4554 0.2449 -0.0486 51447TIP3 OH225239 1.307 2.988 0.351 0.1363 0.7426 -0.1770 51447TIP3 H125240 1.394 2.985 0.309 -0.2832 -1.4336 -1.0616 51447TIP3 H225241 1.323 3.025 0.437 2.0892 -0.2444 -0.0613 51448TIP3 OH225242 10.557 1.720 0.980 -0.4352 0.3152 0.0184 51448TIP3 H125243 10.498 1.717 1.056 -2.3445 1.7594 -1.3138 51448TIP3 H225244 10.637 1.760 1.014 0.5802 -3.1582 2.2654 51449TIP3 OH225245 5.355 7.731 5.761 0.1619 0.1001 -0.1974 51449TIP3 H125246 5.371 7.722 5.855 1.3858 0.3432 -0.3639 51449TIP3 H225247 5.383 7.820 5.740 -0.4458 0.1751 -0.7320 51450TIP3 OH225248 8.511 11.420 10.497 -0.1649 0.0881 0.0048 51450TIP3 H125249 8.443 11.441 10.561 0.3373 -2.6292 1.5618 51450TIP3 H225250 8.550 11.339 10.529 2.9157 0.8190 -1.5798 51451TIP3 OH225251 9.670 7.147 14.415 -0.7495 0.3600 -0.4219 51451TIP3 H125252 9.631 7.234 14.419 -2.9393 -0.5378 -0.4405 51451TIP3 H225253 9.643 7.105 14.496 2.0666 0.3237 0.5967 51452TIP3 OH225254 7.972 0.297 12.685 -0.5352 0.0504 -0.1477 51452TIP3 H125255 7.956 0.336 12.599 0.0578 1.0415 0.1762 51452TIP3 H225256 8.067 0.282 12.687 -0.3710 1.1112 0.7688 51453TIP3 OH225257 8.494 7.910 1.423 0.0544 -0.5181 0.7076 51453TIP3 H125258 8.524 7.877 1.338 -2.1028 0.9789 -0.7138 51453TIP3 H225259 8.535 7.996 1.431 0.1330 -0.5913 1.1635 51454TIP3 OH225260 12.107 11.761 1.027 -0.3405 -0.5400 -0.4485 51454TIP3 H125261 12.099 11.851 0.995 0.4083 -0.6304 -0.9239 51454TIP3 H225262 0.062 11.728 0.984 -0.4646 -1.3393 -0.0721 51455TIP3 OH225263 1.418 10.274 10.108 0.0048 0.3398 -0.5764 51455TIP3 H125264 1.338 10.265 10.056 0.4963 -0.4265 -1.2214 51455TIP3 H225265 1.482 10.312 10.048 0.5729 -0.5439 -0.5412 51456TIP3 OH225266 8.242 9.081 15.417 0.6184 -0.1058 0.1365 51456TIP3 H125267 8.204 9.051 0.039 -2.9486 0.9539 -0.9222 51456TIP3 H225268 8.246 9.002 15.363 2.6263 -0.7329 1.1311 51457TIP3 OH225269 5.967 3.524 3.406 -0.1070 -0.3455 -0.0178 51457TIP3 H125270 5.946 3.487 3.492 -0.9765 0.8624 0.3053 51457TIP3 H225271 6.055 3.490 3.387 0.9577 0.8875 2.2449 51458TIP3 OH225272 9.931 1.995 10.332 0.1859 -0.5947 0.3524 51458TIP3 H125273 9.876 1.985 10.254 0.5458 1.5060 -0.2200 51458TIP3 H225274 9.954 1.905 10.356 -2.4110 -1.5008 -0.1331 51459TIP3 OH225275 3.813 1.558 1.791 0.3552 0.5939 -0.6600 51459TIP3 H125276 3.728 1.521 1.767 -0.9546 1.6278 1.9557 51459TIP3 H225277 3.842 1.604 1.712 -0.9781 -0.6668 -1.9528 51460TIP3 OH225278 1.280 4.624 13.552 0.1811 -0.1640 0.0077 51460TIP3 H125279 1.242 4.698 13.599 2.0486 0.8312 0.0854 51460TIP3 H225280 1.257 4.639 13.461 -0.2561 -0.0095 0.1429 51461TIP3 OH225281 2.770 11.333 12.959 -0.0214 -0.0994 -0.1682 51461TIP3 H125282 2.696 11.329 13.019 0.3785 0.9621 0.4145 51461TIP3 H225283 2.811 11.418 12.976 -0.1053 0.3975 -2.1788 51462TIP3 OH225284 4.003 10.142 3.688 0.0808 0.5730 -0.0520 51462TIP3 H125285 3.966 10.202 3.753 -0.7927 -0.9059 0.8679 51462TIP3 H225286 3.979 10.055 3.719 -0.1874 -0.2077 -2.2392 51463TIP3 OH225287 7.165 5.348 0.692 0.2832 -0.0523 -0.4324 51463TIP3 H125288 7.202 5.368 0.607 0.1992 -2.4788 -1.1120 51463TIP3 H225289 7.236 5.306 0.741 -0.3391 -0.9131 -0.2279 51464TIP3 OH225290 11.878 9.862 1.513 0.1025 -0.1299 -0.1313 51464TIP3 H125291 11.961 9.903 1.488 0.9732 -0.9278 1.3482 51464TIP3 H225292 11.831 9.931 1.561 -0.2803 0.4397 -1.2872 51465TIP3 OH225293 5.105 9.111 10.033 -0.5928 0.2636 -0.0224 51465TIP3 H125294 5.155 9.182 9.993 -0.3800 0.8613 1.2246 51465TIP3 H225295 5.015 9.122 10.001 -0.5873 1.1893 0.2710 51466TIP3 OH225296 2.562 4.533 13.112 -0.1536 -0.3505 0.1661 51466TIP3 H125297 2.567 4.628 13.102 1.8119 -0.2970 1.0493 51466TIP3 H225298 2.592 4.517 13.202 1.5887 -1.9152 -0.6225 51467TIP3 OH225299 11.826 5.338 5.209 0.2882 -0.1709 0.1583 51467TIP3 H125300 11.879 5.384 5.144 0.4782 0.4530 0.7384 51467TIP3 H225301 11.736 5.350 5.179 0.3496 0.4116 0.1840 51468TIP3 OH225302 8.700 0.224 2.111 0.0946 0.0770 0.5024 51468TIP3 H125303 8.783 0.259 2.079 0.8328 -2.1413 -0.2052 51468TIP3 H225304 8.644 0.221 2.034 -0.2444 0.4225 0.7290 51469TIP3 OH225305 5.799 4.296 10.701 0.3135 -0.0122 -0.1852 51469TIP3 H125306 5.738 4.367 10.680 1.2986 1.1116 0.6211 51469TIP3 H225307 5.743 4.225 10.733 -0.5246 1.7577 2.6730 51470TIP3 OH225308 9.123 9.682 13.944 0.0249 0.0221 0.0567 51470TIP3 H125309 9.074 9.712 13.868 -3.7960 -0.2707 2.1650 51470TIP3 H225310 9.131 9.760 13.999 -3.9043 -1.0264 2.4981 51471TIP3 OH225311 5.973 11.667 3.311 -0.6251 0.8376 0.1195 51471TIP3 H125312 5.978 11.753 3.353 -0.3133 1.0950 -0.4409 51471TIP3 H225313 5.889 11.631 3.340 -0.1551 0.7510 1.4596 51472TIP3 OH225314 4.629 1.431 1.765 -0.1518 0.1701 0.0635 51472TIP3 H125315 4.665 1.440 1.853 2.1787 0.2807 -0.8225 51472TIP3 H225316 4.545 1.477 1.769 0.4187 1.1725 1.9322 51473TIP3 OH225317 4.597 6.266 5.271 0.0533 -0.0879 -0.5075 51473TIP3 H125318 4.541 6.281 5.195 -1.9172 0.2373 0.9356 51473TIP3 H225319 4.539 6.228 5.336 2.1162 -2.1450 0.2389 51474TIP3 OH225320 7.165 0.175 2.020 0.4427 0.1090 0.2865 51474TIP3 H125321 7.141 0.097 1.970 -0.1339 0.2551 0.3203 51474TIP3 H225322 7.255 0.160 2.048 0.1636 -0.7609 0.7242 51475TIP3 OH225323 3.418 11.025 9.370 0.4581 0.2987 0.0138 51475TIP3 H125324 3.420 10.971 9.449 -1.3068 -0.0420 -0.1371 51475TIP3 H225325 3.335 11.003 9.327 2.4104 -1.4454 -3.3109 51476TIP3 OH225326 3.940 7.716 12.461 -0.0262 -0.5095 0.0853 51476TIP3 H125327 3.929 7.751 12.550 -0.5435 -1.6800 0.5080 51476TIP3 H225328 3.955 7.622 12.475 -0.1578 -0.7092 -1.0709 51477TIP3 OH225329 1.914 8.732 12.204 -0.4723 0.4922 0.5499 51477TIP3 H125330 1.907 8.734 12.109 -1.1348 0.0615 0.5860 51477TIP3 H225331 2.005 8.757 12.222 -0.5330 1.2654 -0.1652 51478TIP3 OH225332 10.834 10.823 1.799 -0.4227 0.5070 0.3889 51478TIP3 H125333 10.875 10.761 1.859 -1.7023 -1.9439 -1.1231 51478TIP3 H225334 10.752 10.847 1.843 -1.6171 -1.6976 -0.4833 51479TIP3 OH225335 9.912 1.116 0.903 0.1820 0.1331 -0.2069 51479TIP3 H125336 9.904 1.154 0.990 1.7342 1.2819 -0.5352 51479TIP3 H225337 10.005 1.095 0.894 0.3121 1.2459 -2.0317 51480TIP3 OH225338 9.823 2.356 10.959 0.2157 0.2078 0.2845 51480TIP3 H125339 9.807 2.412 11.034 -2.1351 0.4641 -0.3303 51480TIP3 H225340 9.901 2.306 10.982 1.6448 2.7652 1.3908 51481TIP3 OH225341 4.832 3.508 14.579 -0.0998 0.1617 0.2821 51481TIP3 H125342 4.817 3.589 14.628 -0.5930 -0.2566 0.8410 51481TIP3 H225343 4.811 3.438 14.641 0.0530 -0.3933 -0.2788 51482TIP3 OH225344 2.433 5.905 0.294 0.3744 0.3992 0.0460 51482TIP3 H125345 2.469 5.932 0.378 0.1635 1.3210 -0.1494 51482TIP3 H225346 2.419 5.810 0.303 -0.9522 0.6905 1.5458 51483TIP3 OH225347 1.435 6.077 5.152 -0.3866 0.2090 -0.1510 51483TIP3 H125348 1.357 6.132 5.158 -0.3794 0.1493 0.6416 51483TIP3 H225349 1.404 5.992 5.124 -0.5762 0.2543 -0.0762 51484TIP3 OH225350 0.978 11.824 10.972 -0.3810 -0.0481 0.1180 51484TIP3 H125351 0.995 11.904 10.923 0.6844 -0.4197 -0.1645 51484TIP3 H225352 0.994 11.847 11.063 -0.3472 0.1322 0.0659 51485TIP3 OH225353 6.951 3.387 14.973 0.0929 0.2676 -0.6607 51485TIP3 H125354 6.949 3.392 15.069 0.9659 -2.1322 -0.4576 51485TIP3 H225355 7.026 3.441 14.948 0.2755 0.3671 0.0638 51486TIP3 OH225356 1.034 5.688 11.142 0.1409 -0.3952 -0.0741 51486TIP3 H125357 1.091 5.643 11.204 1.5481 0.1796 -0.8850 51486TIP3 H225358 1.093 5.746 11.094 -0.4170 -2.3677 -3.4758 51487TIP3 OH225359 11.522 4.447 13.445 0.4360 -0.0237 0.3748 51487TIP3 H125360 11.437 4.430 13.404 0.8003 -1.2168 0.0693 51487TIP3 H225361 11.502 4.461 13.537 -0.0506 -0.7906 0.3941 51488TIP3 OH225362 9.955 11.974 2.357 0.3424 -0.0271 -0.8180 51488TIP3 H125363 9.953 11.971 2.262 -1.1831 0.8770 -0.8332 51488TIP3 H225364 10.008 12.051 2.377 -0.4698 0.5731 -0.9581 51489TIP3 OH225365 4.071 0.255 2.037 -0.1239 0.0633 0.0075 51489TIP3 H125366 4.131 0.296 1.975 -0.4067 1.0184 0.3438 51489TIP3 H225367 4.100 0.285 2.123 -0.9506 0.3772 0.1870 51490TIP3 OH225368 4.673 10.067 10.638 0.3079 -0.4572 0.3456 51490TIP3 H125369 4.603 10.022 10.590 -0.2822 1.2845 -0.5386 51490TIP3 H225370 4.693 10.144 10.584 -0.7457 1.9459 3.0850 51491TIP3 OH225371 8.832 6.455 12.232 -0.5098 0.4215 -0.3542 51491TIP3 H125372 8.927 6.447 12.236 -0.4711 1.2307 0.7952 51491TIP3 H225373 8.802 6.427 12.318 -1.1842 1.5799 -0.1855 51492TIP3 OH225374 7.885 0.036 13.998 -0.3689 -0.5172 0.7248 51492TIP3 H125375 7.961 0.052 14.054 -0.8561 2.7892 0.6251 51492TIP3 H225376 7.919 0.043 13.909 -0.8741 2.3691 0.6562 51493TIP3 OH225377 3.589 5.023 0.387 -0.1324 -0.5494 -0.0989 51493TIP3 H125378 3.582 5.034 0.292 0.0139 -0.4583 -0.0996 51493TIP3 H225379 3.622 5.107 0.418 0.4769 -0.8025 -0.0447 51494TIP3 OH225380 0.870 5.424 2.143 0.2033 -0.2821 -0.5106 51494TIP3 H125381 0.859 5.502 2.198 -0.1750 0.1009 -1.1101 51494TIP3 H225382 0.927 5.454 2.071 1.2313 -0.9488 -0.0039 51495TIP3 OH225383 5.581 8.369 11.467 -0.2373 -0.5813 -0.0770 51495TIP3 H125384 5.657 8.312 11.467 0.2401 0.0136 -1.2317 51495TIP3 H225385 5.577 8.403 11.377 -3.3632 -2.6084 -0.8629 51496TIP3 OH225386 10.648 6.283 15.445 -0.7339 -0.2224 -0.3536 51496TIP3 H125387 10.592 6.237 0.047 -0.8135 0.1959 -0.1118 51496TIP3 H225388 10.715 6.324 0.038 0.0988 -1.1039 -0.6771 51497TIP3 OH225389 12.037 2.251 12.101 -0.5101 0.1089 0.2414 51497TIP3 H125390 11.970 2.243 12.170 1.9805 0.0521 2.8716 51497TIP3 H225391 12.098 2.316 12.136 0.0374 1.3902 -2.7981 51498TIP3 OH225392 10.623 0.109 0.963 -0.0832 0.5771 -0.0433 51498TIP3 H125393 10.658 0.195 0.983 -0.5657 0.9259 -0.6724 51498TIP3 H225394 10.653 0.089 0.875 -0.2788 0.2565 -0.0420 51499TIP3 OH225395 5.828 8.142 11.447 -0.1374 0.2966 0.7298 51499TIP3 H125396 5.893 8.208 11.424 -1.6455 1.0083 -1.8825 51499TIP3 H225397 5.879 8.072 11.489 2.0248 1.5583 0.3579 51500TIP3 OH225398 3.514 3.906 11.771 0.1611 0.3627 0.5009 51500TIP3 H125399 3.454 3.979 11.788 -0.7123 -0.5838 1.7663 51500TIP3 H225400 3.602 3.944 11.779 -0.2749 1.3138 0.9115 51501TIP3 OH225401 3.207 11.315 10.340 0.3211 -0.1176 -0.3472 51501TIP3 H125402 3.291 11.345 10.374 0.6186 -1.3070 0.0205 51501TIP3 H225403 3.221 11.222 10.321 -1.1757 -0.5553 0.5753 51502TIP3 OH225404 0.696 11.587 2.813 -0.3049 -0.0855 -0.2763 51502TIP3 H125405 0.623 11.555 2.866 -0.2073 -1.3637 -0.8727 51502TIP3 H225406 0.672 11.566 2.723 -0.0250 1.1681 -0.6533 51503TIP3 OH225407 8.030 10.902 10.816 -0.0758 0.3909 0.3151 51503TIP3 H125408 8.102 10.960 10.790 0.0541 -0.2236 -0.7985 51503TIP3 H225409 8.067 10.849 10.887 1.3396 -1.3087 -1.5471 51504TIP3 OH225410 3.098 6.002 0.428 -0.2096 0.3392 -0.2640 51504TIP3 H125411 3.078 5.924 0.377 1.6389 -0.4913 0.2374 51504TIP3 H225412 3.029 6.005 0.494 0.7674 -2.0137 0.9519 51505TIP3 OH225413 3.477 1.847 13.360 0.4410 0.5237 -0.4264 51505TIP3 H125414 3.429 1.816 13.283 1.7067 -1.7604 -0.3623 51505TIP3 H225415 3.424 1.818 13.435 0.2816 0.8809 -0.3988 51506TIP3 OH225416 5.029 5.387 3.567 0.4943 -0.0842 -0.0845 51506TIP3 H125417 5.006 5.300 3.536 0.6756 -0.7587 1.5725 51506TIP3 H225418 4.946 5.435 3.567 0.5134 0.0208 -1.6960 51507TIP3 OH225419 6.513 9.988 1.643 -0.2886 0.1947 -0.0150 51507TIP3 H125420 6.495 10.072 1.685 -2.4431 -0.7275 1.0635 51507TIP3 H225421 6.564 9.939 1.708 1.9755 0.9931 -1.0858 51508TIP3 OH225422 10.131 9.104 2.295 0.3366 -0.0477 0.0961 51508TIP3 H125423 10.096 9.192 2.310 -0.2399 -0.2723 0.0978 51508TIP3 H225424 10.210 9.100 2.349 -0.7810 -0.2584 1.7816 51509TIP3 OH225425 4.496 5.760 3.976 0.1146 0.4539 0.2498 51509TIP3 H125426 4.514 5.693 4.042 -0.0736 0.8678 0.7287 51509TIP3 H225427 4.466 5.836 4.026 -0.5789 0.5893 -0.3567 51510TIP3 OH225428 2.371 0.819 10.737 -0.4252 -0.1533 -0.0803 51510TIP3 H125429 2.426 0.756 10.782 1.0104 0.7516 -0.5131 51510TIP3 H225430 2.287 0.816 10.784 -1.2466 -4.0269 -1.4991 51511TIP3 OH225431 5.063 0.177 11.724 -0.5949 0.1830 -0.0664 51511TIP3 H125432 5.141 0.122 11.717 -0.2190 0.3468 2.0790 51511TIP3 H225433 5.085 0.256 11.676 0.1540 -0.1876 -0.3526 51512TIP3 OH225434 10.120 8.378 5.037 0.4992 0.5946 -0.0323 51512TIP3 H125435 10.042 8.402 4.988 0.5591 0.7001 -0.0764 51512TIP3 H225436 10.182 8.450 5.021 0.2513 1.0121 0.8024 51513TIP3 OH225437 9.067 0.264 11.024 0.6440 -0.5753 -0.5555 51513TIP3 H125438 9.148 0.312 11.040 0.0360 0.0871 0.6331 51513TIP3 H225439 9.003 0.331 11.003 0.0077 -0.9506 0.1718 51514TIP3 OH225440 3.272 10.039 3.719 0.2774 0.1030 -0.8015 51514TIP3 H125441 3.265 9.956 3.672 -1.4007 0.3979 -1.1282 51514TIP3 H225442 3.203 10.035 3.785 0.9778 0.7474 -0.0000 51515TIP3 OH225443 5.289 5.642 3.009 0.0179 -1.3233 0.1388 51515TIP3 H125444 5.320 5.721 3.054 1.5232 -1.4723 -0.5776 51515TIP3 H225445 5.243 5.593 3.077 0.7121 -0.7243 1.0740 51516TIP3 OH225446 11.574 2.472 13.196 -0.2186 0.2036 0.3443 51516TIP3 H125447 11.556 2.554 13.150 -0.3097 -0.7484 -1.4230 51516TIP3 H225448 11.585 2.497 13.287 -2.0124 1.9472 0.1483 51517TIP3 OH225449 12.109 6.495 4.212 -0.7066 -0.7499 -0.4759 51517TIP3 H125450 12.063 6.427 4.162 0.1180 -2.6396 1.1755 51517TIP3 H225451 12.098 6.469 4.304 -1.2633 1.9990 0.3474 51518TIP3 OH225452 1.523 4.097 9.635 -0.0353 0.1536 -0.2273 51518TIP3 H125453 1.429 4.082 9.642 0.1169 -0.5650 0.3596 51518TIP3 H225454 1.560 4.011 9.622 0.5996 0.3525 0.2161 51519TIP3 OH225455 8.561 8.235 13.182 -0.5773 0.4102 -0.5277 51519TIP3 H125456 8.655 8.232 13.170 -0.4799 2.4605 -0.6164 51519TIP3 H225457 8.538 8.147 13.212 1.6876 0.5127 1.8290 51520TIP3 OH225458 4.563 10.466 9.726 -0.0003 -0.4482 -0.1309 51520TIP3 H125459 4.500 10.395 9.713 0.3074 -0.7444 -0.0344 51520TIP3 H225460 4.629 10.428 9.785 0.2227 -0.1165 -0.1673 51521TIP3 OH225461 11.701 3.631 11.537 0.4342 0.2910 -0.3276 51521TIP3 H125462 11.768 3.592 11.592 1.8458 -0.8272 -2.6477 51521TIP3 H225463 11.742 3.710 11.501 0.8629 -0.7489 -2.2784 51522TIP3 OH225464 10.673 10.034 1.556 0.3358 -0.4546 0.1210 51522TIP3 H125465 10.605 10.102 1.561 0.2156 -0.6101 4.1418 51522TIP3 H225466 10.647 9.980 1.482 -2.4352 1.0110 -0.1281 51523TIP3 OH225467 9.806 3.500 13.523 -0.5444 0.1517 0.3336 51523TIP3 H125468 9.784 3.407 13.519 -0.2136 0.1206 -2.2070 51523TIP3 H225469 9.772 3.537 13.441 2.1050 1.5983 -0.2389 51524TIP3 OH225470 6.047 11.887 13.993 0.0229 0.0259 0.3835 51524TIP3 H125471 6.061 11.797 13.962 1.1674 0.3139 0.0240 51524TIP3 H225472 6.125 11.906 14.046 0.5412 1.3372 -0.8101 51525TIP3 OH225473 11.144 6.125 6.018 0.3376 0.2342 0.2643 51525TIP3 H125474 11.134 6.220 6.014 1.3579 0.4422 1.8142 51525TIP3 H225475 11.054 6.091 6.011 0.0642 1.2213 -1.5380 51526TIP3 OH225476 4.025 7.712 0.105 0.4755 -0.2973 0.9866 51526TIP3 H125477 4.047 7.627 0.145 0.2634 -0.2001 1.3115 51526TIP3 H225478 4.087 7.721 0.032 0.1623 -0.9655 0.6309 51527TIP3 OH225479 10.997 7.030 5.526 -0.8942 -0.5914 -0.5162 51527TIP3 H125480 11.079 6.980 5.530 -0.3923 0.1074 -1.6124 51527TIP3 H225481 10.970 7.039 5.618 -0.1469 -1.4759 -0.1933 51528TIP3 OH225482 10.492 8.618 13.108 -0.2809 -0.6837 0.2009 51528TIP3 H125483 10.398 8.618 13.090 -0.0718 -1.0208 -0.9757 51528TIP3 H225484 10.507 8.537 13.157 -0.2487 -1.9770 -1.8141 51529TIP3 OH225485 5.881 0.515 14.784 0.5677 0.2759 -0.1302 51529TIP3 H125486 5.804 0.493 14.836 -0.4756 4.9523 0.7754 51529TIP3 H225487 5.955 0.494 14.840 -0.1008 -1.8260 0.0533 51530TIP3 OH225488 7.454 4.470 11.254 -0.4278 -0.0457 0.5412 51530TIP3 H125489 7.514 4.539 11.281 -1.1643 0.8829 -0.1394 51530TIP3 H225490 7.511 4.400 11.221 0.2870 0.9977 -0.5205 51531TIP3 OH225491 5.732 1.625 0.094 -0.3255 -0.6191 -0.1074 51531TIP3 H125492 5.647 1.658 0.066 -0.1878 -0.4338 -0.3041 51531TIP3 H225493 5.795 1.670 0.038 0.0580 0.7708 1.3627 51532TIP3 OH225494 10.157 9.656 12.646 -0.5741 -0.4318 0.2338 51532TIP3 H125495 10.171 9.742 12.686 2.0921 -1.1562 0.9969 51532TIP3 H225496 10.093 9.613 12.703 -0.7687 0.4699 0.7066 51533TIP3 OH225497 9.174 0.133 1.008 0.0971 -0.0469 0.8630 51533TIP3 H125498 9.258 0.102 0.974 0.0486 0.9356 -0.2222 51533TIP3 H225499 9.128 0.166 0.931 0.0495 2.4549 1.8609 51534TIP3 OH225500 12.070 6.927 14.498 0.1053 -0.0976 0.2906 51534TIP3 H125501 12.049 6.909 14.406 -0.5942 -1.6933 0.7192 51534TIP3 H225502 0.041 6.939 14.499 0.0055 1.0176 -0.7747 51535TIP3 OH225503 11.790 10.548 11.586 0.1995 -0.6751 -0.1882 51535TIP3 H125504 11.705 10.542 11.541 0.7586 -0.1821 -1.3417 51535TIP3 H225505 11.829 10.629 11.553 1.0354 -0.7946 0.4855 51536TIP3 OH225506 7.736 4.886 10.009 -0.5304 -0.5366 0.1592 51536TIP3 H125507 7.748 4.884 9.914 0.0571 1.3481 0.1503 51536TIP3 H225508 7.781 4.808 10.040 2.2092 0.4889 -0.8724 51537TIP3 OH225509 6.260 10.933 13.072 0.1075 0.2667 -0.3772 51537TIP3 H125510 6.206 10.998 13.118 -1.8471 -0.9196 -0.8466 51537TIP3 H225511 6.327 10.985 13.028 -0.0506 1.7386 1.0287 51538TIP3 OH225512 1.270 11.934 13.724 0.2813 0.3011 0.3109 51538TIP3 H125513 1.287 12.007 13.783 -0.4599 0.2931 0.5375 51538TIP3 H225514 1.217 11.873 13.775 -1.1760 0.7216 -0.6299 51539TIP3 OH225515 10.666 5.493 0.889 0.5471 0.1119 -0.0627 51539TIP3 H125516 10.623 5.518 0.971 -1.0475 0.4985 -0.9707 51539TIP3 H225517 10.643 5.563 0.828 1.5537 -0.2627 -0.8982 51540TIP3 OH225518 1.161 2.529 12.880 -0.0708 -0.7130 -0.1876 51540TIP3 H125519 1.233 2.492 12.931 1.3634 -0.5680 -1.9913 51540TIP3 H225520 1.187 2.621 12.867 -0.6769 -0.6155 -0.7291 51541TIP3 OH225521 6.298 3.355 14.496 -0.3372 0.1595 0.1759 51541TIP3 H125522 6.352 3.296 14.444 0.0580 0.6590 0.0118 51541TIP3 H225523 6.251 3.408 14.431 -2.3580 -1.4006 0.2562 51542TIP3 OH225524 7.549 11.090 4.104 0.1504 0.6472 0.4723 51542TIP3 H125525 7.467 11.080 4.153 -0.0530 1.3504 0.2804 51542TIP3 H225526 7.571 11.183 4.112 2.4327 0.0473 2.9427 51543TIP3 OH225527 4.659 7.672 13.841 -0.2280 0.2129 0.0527 51543TIP3 H125528 4.690 7.735 13.777 0.0388 0.6855 0.6349 51543TIP3 H225529 4.644 7.724 13.921 -1.7864 -0.1194 0.0197 51544TIP3 OH225530 4.247 5.975 10.686 0.1156 0.1092 0.3494 51544TIP3 H125531 4.255 5.888 10.646 2.4766 0.2187 0.4647 51544TIP3 H225532 4.277 6.036 10.619 0.3051 0.6577 0.9191 51545TIP3 OH225533 7.545 2.358 12.613 -0.4679 0.3405 0.2649 51545TIP3 H125534 7.620 2.388 12.664 -0.3275 1.6859 -0.6801 51545TIP3 H225535 7.528 2.429 12.551 -3.2340 0.5703 1.1538 51546TIP3 OH225536 6.344 0.499 12.105 0.4552 0.1156 -0.0907 51546TIP3 H125537 6.268 0.465 12.151 0.3120 -0.2074 -0.5510 51546TIP3 H225538 6.419 0.455 12.146 0.4378 0.8347 0.7146 51547TIP3 OH225539 0.205 0.771 2.766 -0.1941 0.0575 0.1733 51547TIP3 H125540 0.175 0.682 2.785 1.2963 -0.0815 2.1847 51547TIP3 H225541 0.126 0.817 2.739 -1.1745 -1.6353 0.0029 51548TIP3 OH225542 9.651 0.258 2.897 0.4613 -0.1707 0.0803 51548TIP3 H125543 9.610 0.303 2.823 0.8159 0.7965 0.4456 51548TIP3 H225544 9.682 0.175 2.862 -4.3409 -2.4090 0.3716 51549TIP3 OH225545 0.256 5.770 10.266 -0.3883 -0.2725 0.0072 51549TIP3 H125546 0.294 5.828 10.201 2.4074 -2.1626 -0.2337 51549TIP3 H225547 0.174 5.740 10.227 -0.9682 1.9764 -0.6474 51550TIP3 OH225548 11.628 11.873 9.663 0.5601 0.1815 0.2680 51550TIP3 H125549 11.561 11.941 9.667 0.6208 0.2961 -0.4647 51550TIP3 H225550 11.597 11.813 9.595 1.3388 0.3988 -0.2960 51551TIP3 OH225551 1.079 10.242 14.303 -0.0725 -0.5246 0.6085 51551TIP3 H125552 1.046 10.317 14.353 0.6488 0.1722 0.0670 51551TIP3 H225553 1.148 10.279 14.248 -0.6982 -1.3183 -0.7481 51552TIP3 OH225554 0.673 11.115 0.183 -0.3252 0.5845 0.4941 51552TIP3 H125555 0.684 11.090 0.092 1.7132 -0.7810 1.0495 51552TIP3 H225556 0.700 11.207 0.186 -1.8558 1.0913 -0.5073 51553TIP3 OH225557 1.510 1.957 4.282 0.3103 0.3979 0.3521 51553TIP3 H125558 1.573 1.961 4.354 0.0687 1.0382 0.5313 51553TIP3 H225559 1.526 1.871 4.242 -0.0107 -0.2527 1.5730 51554TIP3 OH225560 8.220 11.898 12.941 -0.5178 -0.6520 0.2398 51554TIP3 H125561 8.256 11.961 13.003 -0.8591 -0.7706 0.5624 51554TIP3 H225562 8.194 11.950 12.865 -3.0262 -0.0094 1.4387 51555TIP3 OH225563 9.458 8.861 4.374 -0.1007 -0.0540 0.2675 51555TIP3 H125564 9.375 8.886 4.415 -0.7657 -0.8925 -0.5333 51555TIP3 H225565 9.524 8.881 4.441 -0.8051 1.7169 0.4958 51556TIP3 OH225566 5.993 6.525 11.355 0.0789 0.4284 -0.6517 51556TIP3 H125567 5.960 6.436 11.344 0.9047 -0.0011 0.1482 51556TIP3 H225568 5.971 6.569 11.273 -2.3614 0.1699 -0.2120 51557TIP3 OH225569 10.366 9.172 13.554 0.2091 0.0459 0.7985 51557TIP3 H125570 10.304 9.228 13.509 1.6805 1.7530 0.7923 51557TIP3 H225571 10.313 9.120 13.615 -1.1729 1.5933 0.9663 51558TIP3 OH225572 1.616 5.027 14.346 0.4087 0.0139 -0.3985 51558TIP3 H125573 1.649 5.108 14.385 1.1461 -0.2745 -0.4056 51558TIP3 H225574 1.674 4.959 14.379 0.3991 -0.3797 -1.1742 51559TIP3 OH225575 2.182 6.460 11.113 -0.0236 0.0519 0.4060 51559TIP3 H125576 2.228 6.386 11.154 -0.5476 -0.6958 -0.3209 51559TIP3 H225577 2.164 6.430 11.024 -0.4892 0.9604 0.1852 51560TIP3 OH225578 11.896 3.441 3.945 -0.0511 -0.0986 0.2683 51560TIP3 H125579 11.910 3.522 3.994 0.1191 -0.3357 0.6118 51560TIP3 H225580 11.982 3.399 3.942 -0.1407 -0.2742 0.0984 51561TIP3 OH225581 7.460 3.929 11.785 -0.0438 -0.1857 0.3721 51561TIP3 H125582 7.432 3.845 11.747 0.0806 -0.9155 1.8280 51561TIP3 H225583 7.379 3.968 11.817 -0.1078 0.2963 -0.3507 51562TIP3 OH225584 2.927 3.922 11.838 0.4058 -0.4142 -0.5311 51562TIP3 H125585 2.969 3.922 11.752 0.0339 -0.5523 -0.7129 51562TIP3 H225586 2.882 4.007 11.842 1.6538 0.2380 0.1358 51563TIP3 OH225587 9.636 0.112 0.285 0.2036 -0.1607 0.0502 51563TIP3 H125588 9.641 0.170 0.361 -0.7779 -0.6674 0.5210 51563TIP3 H225589 9.606 0.029 0.321 0.9362 -0.7720 -0.7179 51564TIP3 OH225590 4.154 3.248 3.956 -0.3842 0.2873 -0.5737 51564TIP3 H125591 4.130 3.192 4.030 -0.7269 -1.4946 -1.9764 51564TIP3 H225592 4.239 3.214 3.927 0.6658 2.1825 0.1187 51565TIP3 OH225593 7.868 7.486 12.606 -0.1824 -0.0649 0.1673 51565TIP3 H125594 7.859 7.575 12.573 0.1767 -0.2810 -0.5340 51565TIP3 H225595 7.782 7.447 12.594 -0.1216 -0.0628 -0.2952 51566TIP3 OH225596 5.406 10.746 10.654 0.1906 -0.1232 -0.0026 51566TIP3 H125597 5.344 10.700 10.709 -0.3240 0.6242 0.0562 51566TIP3 H225598 5.485 10.692 10.656 -0.4947 -1.1564 -0.1957 51567TIP3 OH225599 3.489 6.914 14.836 -0.4647 0.6384 0.1733 51567TIP3 H125600 3.545 6.979 14.793 0.6393 -0.1746 0.3214 51567TIP3 H225601 3.537 6.891 14.916 -0.7976 -0.3978 0.0881 51568TIP3 OH225602 8.586 1.957 3.588 0.1543 0.2700 0.1875 51568TIP3 H125603 8.585 1.922 3.500 0.7403 2.0675 -0.5818 51568TIP3 H225604 8.580 2.052 3.577 1.4165 0.6316 2.0003 51569TIP3 OH225605 2.781 7.255 2.155 0.2070 0.1516 0.0245 51569TIP3 H125606 2.802 7.332 2.208 -0.4724 -1.0348 2.1180 51569TIP3 H225607 2.866 7.216 2.135 0.4817 0.7003 0.0986 51570TIP3 OH225608 11.264 10.810 5.956 0.6817 -0.2376 -0.3625 51570TIP3 H125609 11.190 10.856 5.916 -0.9770 -0.7995 1.8202 51570TIP3 H225610 11.331 10.878 5.966 -0.5365 0.9707 -0.0313 51571TIP3 OH225611 4.133 1.016 2.384 0.2399 0.2127 0.2691 51571TIP3 H125612 4.139 1.040 2.292 0.1954 -2.5478 -0.5389 51571TIP3 H225613 4.042 0.988 2.396 0.8296 -1.8347 0.4222 51572TIP3 OH225614 7.823 10.083 2.652 0.0777 -0.2512 -0.5407 51572TIP3 H125615 7.759 10.153 2.638 -2.4763 -2.1244 0.9179 51572TIP3 H225616 7.783 10.005 2.614 1.0777 -1.6828 1.1768 51573TIP3 OH225617 2.644 1.706 11.998 -0.1920 -0.0381 0.3001 51573TIP3 H125618 2.630 1.800 11.988 -0.2209 -0.0023 0.6617 51573TIP3 H225619 2.738 1.697 12.013 -0.1360 -0.0985 -0.0809 51574TIP3 OH225620 2.281 2.496 5.373 0.8634 0.4473 -0.8391 51574TIP3 H125621 2.266 2.405 5.397 2.3661 -0.0266 -1.6491 51574TIP3 H225622 2.197 2.539 5.393 0.7070 -0.7100 1.2957 51575TIP3 OH225623 4.768 5.364 4.495 0.1698 -0.0699 -0.4228 51575TIP3 H125624 4.694 5.325 4.542 -0.5585 1.5660 -0.1615 51575TIP3 H225625 4.747 5.457 4.490 2.9428 0.7222 0.9758 51576TIP3 OH225626 1.574 3.910 11.224 0.0311 0.1564 0.0515 51576TIP3 H125627 1.496 3.944 11.180 -0.3919 -2.3841 -1.3647 51576TIP3 H225628 1.628 3.874 11.154 0.6769 -1.4791 1.3058 51577TIP3 OH225629 4.333 8.232 5.436 0.3124 -0.5088 0.0311 51577TIP3 H125630 4.380 8.293 5.380 -0.5648 -0.1710 -0.3631 51577TIP3 H225631 4.300 8.287 5.508 -0.8993 -0.3920 -0.5827 51578TIP3 OH225632 1.282 12.087 11.554 -0.0948 0.4889 -0.4867 51578TIP3 H125633 1.337 12.085 11.476 1.1211 1.3453 0.3034 51578TIP3 H225634 1.208 0.019 11.532 -0.2960 -0.0984 -1.3368 51579TIP3 OH225635 2.221 3.524 5.350 0.1603 0.2164 0.6979 51579TIP3 H125636 2.135 3.517 5.392 0.1418 -0.7933 0.5160 51579TIP3 H225637 2.209 3.482 5.265 0.3147 1.8396 -0.1699 51580TIP3 OH225638 0.617 7.418 9.824 -0.5220 -1.0791 -0.3663 51580TIP3 H125639 0.687 7.372 9.777 -0.8891 0.3555 -2.4774 51580TIP3 H225640 0.629 7.510 9.800 -1.0522 -0.3174 2.0597 51581TIP3 OH225641 11.855 7.004 4.915 -0.2814 0.4784 -0.0173 51581TIP3 H125642 11.924 6.942 4.891 -0.1364 0.6804 -0.1272 51581TIP3 H225643 11.792 6.951 4.964 0.2183 0.4036 0.5659 51582TIP3 OH225644 8.614 12.015 3.923 -0.1103 -0.0837 -0.1813 51582TIP3 H125645 8.696 12.062 3.905 -0.1201 -0.0827 -0.2222 51582TIP3 H225646 8.624 11.932 3.878 0.1582 -0.3702 0.3859 51583TIP3 OH225647 0.933 6.265 1.331 -0.3774 0.5313 -0.7620 51583TIP3 H125648 0.838 6.252 1.325 -0.5175 1.0506 0.1937 51583TIP3 H225649 0.943 6.360 1.333 0.1974 0.4861 -1.2639 51584TIP3 OH225650 7.118 6.616 13.880 -0.1755 -0.6752 -0.2146 51584TIP3 H125651 7.170 6.627 13.960 -0.7290 -1.7413 0.3235 51584TIP3 H225652 7.182 6.592 13.813 0.3422 0.5675 -0.1969 51585TIP3 OH225653 9.933 1.103 9.497 0.0885 -0.3153 -0.4010 51585TIP3 H125654 9.898 1.159 9.428 1.2518 1.7294 0.5700 51585TIP3 H225655 9.976 1.031 9.450 2.3963 1.9305 -1.9587 51586TIP3 OH225656 4.763 9.076 10.842 -0.0336 -0.7604 -0.0077 51586TIP3 H125657 4.853 9.086 10.874 -0.6037 0.9836 1.1875 51586TIP3 H225658 4.724 9.011 10.900 -0.3903 0.7288 1.5123 51587TIP3 OH225659 12.102 6.969 10.857 -0.0540 0.2822 -0.1360 51587TIP3 H125660 12.107 6.964 10.953 1.9043 0.0122 -0.2140 51587TIP3 H225661 12.119 7.061 10.838 -1.2027 0.4946 -0.2213 51588TIP3 OH225662 8.723 6.491 4.848 0.5906 -0.3058 0.0095 51588TIP3 H125663 8.709 6.535 4.764 -0.4196 0.3314 0.4996 51588TIP3 H225664 8.814 6.461 4.844 1.5427 2.3741 -0.0874 51589TIP3 OH225665 2.408 2.834 2.370 0.2492 -0.4022 -0.0851 51589TIP3 H125666 2.334 2.841 2.429 -0.2411 0.0908 -0.7519 51589TIP3 H225667 2.440 2.744 2.383 0.2358 -0.2593 1.0084 51590TIP3 OH225668 1.423 12.090 2.892 -0.4608 0.0306 0.2566 51590TIP3 H125669 1.414 0.005 2.805 -2.4447 1.7692 1.1365 51590TIP3 H225670 1.335 12.063 2.916 -0.1678 0.5147 2.0905 51591TIP3 OH225671 1.093 11.094 3.944 0.0579 -0.5645 -0.1840 51591TIP3 H125672 1.044 11.021 3.982 -1.7374 -0.2244 -1.7012 51591TIP3 H225673 1.126 11.142 4.020 0.1267 -2.1832 0.8524 51592TIP3 OH225674 4.244 11.580 11.526 -0.4382 0.6084 -0.5908 51592TIP3 H125675 4.180 11.579 11.597 -1.4811 -1.5143 -1.4448 51592TIP3 H225676 4.321 11.624 11.562 -0.9409 -0.3553 1.8369 51593TIP3 OH225677 2.797 10.525 11.645 0.4266 0.3980 0.1700 51593TIP3 H125678 2.776 10.508 11.737 0.7364 -0.2864 0.1226 51593TIP3 H225679 2.867 10.463 11.624 -1.2964 -1.2266 -1.1929 51594TIP3 OH225680 4.626 3.277 0.865 -0.0552 -0.2155 -0.0629 51594TIP3 H125681 4.686 3.313 0.931 -0.3139 -0.1462 0.1373 51594TIP3 H225682 4.670 3.293 0.782 0.9870 -1.6913 0.1807 51595TIP3 OH225683 8.085 5.313 3.681 0.1039 0.4096 0.4091 51595TIP3 H125684 8.084 5.294 3.587 -2.2820 -0.1050 0.4829 51595TIP3 H225685 8.016 5.378 3.692 0.6940 0.8331 1.7623 51596TIP3 OH225686 6.347 1.372 3.518 -0.0476 -0.2893 0.3084 51596TIP3 H125687 6.395 1.376 3.601 1.2539 0.7224 -0.4761 51596TIP3 H225688 6.401 1.419 3.456 -1.9559 0.7186 -0.6765 51597TIP3 OH225689 11.344 7.519 10.564 -0.3085 0.3305 -0.3722 51597TIP3 H125690 11.389 7.494 10.644 -1.1077 1.2818 0.4009 51597TIP3 H225691 11.397 7.589 10.527 -0.4585 0.5739 -0.1351 51598TIP3 OH225692 1.805 7.047 12.840 -0.7221 0.6041 -0.0097 51598TIP3 H125693 1.840 6.967 12.878 -0.8456 -0.3351 -1.7591 51598TIP3 H225694 1.879 7.108 12.840 -0.1632 -0.0611 -0.1256 51599TIP3 OH225695 9.473 1.893 2.957 0.0531 -0.1699 0.2895 51599TIP3 H125696 9.406 1.826 2.964 -0.4203 0.3531 0.8100 51599TIP3 H225697 9.440 1.955 2.892 0.0250 0.0904 0.5473 51600TIP3 OH225698 8.829 1.624 11.539 -0.1027 0.0826 0.2952 51600TIP3 H125699 8.762 1.633 11.471 1.7715 0.5152 -1.5878 51600TIP3 H225700 8.908 1.660 11.500 1.3413 -0.6920 2.3262 51601TIP3 OH225701 6.322 4.067 1.397 0.2333 0.4138 -0.1772 51601TIP3 H125702 6.283 4.086 1.312 -1.5961 1.2111 0.7919 51601TIP3 H225703 6.403 4.119 1.398 0.6665 -0.1699 -1.6719 51602TIP3 OH225704 11.218 10.515 3.534 0.2363 0.7028 -0.0474 51602TIP3 H125705 11.312 10.528 3.547 0.6301 0.0560 -1.9686 51602TIP3 H225706 11.204 10.532 3.441 -1.5159 0.5588 0.1616 51603TIP3 OH225707 8.461 0.127 3.774 0.3740 0.1478 -0.8550 51603TIP3 H125708 8.437 0.070 3.847 2.4708 0.1483 -0.0913 51603TIP3 H225709 8.422 0.086 3.697 -0.1918 -0.9664 0.0034 51604TIP3 OH225710 10.228 1.108 0.757 -0.5593 0.0831 -0.1646 51604TIP3 H125711 10.196 1.133 0.670 -1.5906 -0.9452 -0.1029 51604TIP3 H225712 10.235 1.191 0.805 -1.8862 0.4914 -0.6155 51605TIP3 OH225713 9.083 11.554 10.976 0.1547 0.3302 -0.4052 51605TIP3 H125714 8.991 11.572 10.955 -0.2950 -1.5276 -0.2042 51605TIP3 H225715 9.099 11.466 10.942 0.7779 -0.8519 2.6185 51606TIP3 OH225716 9.480 10.558 14.781 -0.4351 -0.0264 -0.0672 51606TIP3 H125717 9.535 10.579 14.706 1.0707 -2.7811 0.1500 51606TIP3 H225718 9.396 10.533 14.742 -1.3580 3.2689 -0.4529 51607TIP3 OH225719 6.588 5.859 4.454 0.5587 -0.5298 -0.2358 51607TIP3 H125720 6.647 5.785 4.468 1.0217 -0.5309 -1.8999 51607TIP3 H225721 6.539 5.836 4.375 -0.7979 0.0354 0.4058 51608TIP3 OH225722 11.949 5.838 11.552 -0.2745 0.1556 0.4026 51608TIP3 H125723 11.911 5.758 11.587 1.4705 -0.0909 1.8717 51608TIP3 H225724 12.004 5.809 11.480 -0.5012 0.1710 0.2214 51609TIP3 OH225725 9.598 8.941 0.187 -0.3536 -0.1446 -0.0577 51609TIP3 H125726 9.639 8.891 0.257 3.2564 0.6738 -1.3567 51609TIP3 H225727 9.545 9.006 0.232 -0.7454 -1.6325 1.7659 51610TIP3 OH225728 11.773 6.937 5.647 0.2488 -0.4847 -0.0225 51610TIP3 H125729 11.829 6.869 5.609 -0.0108 -1.6962 1.6177 51610TIP3 H225730 11.769 6.914 5.740 -1.1345 0.8913 0.2864 51611TIP3 OH225731 2.830 6.660 15.018 -0.1450 -0.4143 -0.1050 51611TIP3 H125732 2.897 6.719 15.052 -0.9357 0.5662 -0.2057 51611TIP3 H225733 2.879 6.592 14.971 1.0488 -2.1064 3.2275 51612TIP3 OH225734 10.221 1.773 10.170 0.0965 -0.4208 -0.4404 51612TIP3 H125735 10.213 1.866 10.148 -4.0075 -0.0650 1.7184 51612TIP3 H225736 10.201 1.727 10.089 -0.1212 0.6054 -0.9802 51613TIP3 OH225737 1.537 3.007 5.845 -0.0081 -0.0065 0.3013 51613TIP3 H125738 1.627 3.033 5.828 0.2975 -1.9332 -1.2517 51613TIP3 H225739 1.518 3.042 5.932 2.1943 0.4950 0.6239 51614TIP3 OH225740 4.716 0.530 4.243 0.1318 -0.4792 -0.0634 51614TIP3 H125741 4.633 0.574 4.228 0.9950 0.5679 -2.3561 51614TIP3 H225742 4.731 0.480 4.163 1.8755 -0.2967 0.1089 51615TIP3 OH225743 2.190 10.667 2.031 0.4397 0.2827 0.2264 51615TIP3 H125744 2.215 10.611 2.104 0.6318 2.1207 1.6451 51615TIP3 H225745 2.248 10.743 2.037 -0.8728 1.4186 -0.5977 51616TIP3 OH225746 2.959 3.130 11.470 0.4371 0.0995 -0.9035 51616TIP3 H125747 2.879 3.156 11.424 0.5037 2.3704 0.1071 51616TIP3 H225748 2.933 3.125 11.562 1.6510 2.0116 -0.4039 51617TIP3 OH225749 7.252 0.136 15.284 0.1536 0.7659 -0.7491 51617TIP3 H125750 7.184 0.166 15.344 -1.0808 -0.4956 -1.4417 51617TIP3 H225751 7.241 0.189 15.206 0.1172 0.7142 -0.7787 51618TIP3 OH225752 1.150 0.984 2.272 0.8580 0.8607 0.1944 51618TIP3 H125753 1.230 1.031 2.296 -0.9268 3.0338 2.3978 51618TIP3 H225754 1.161 0.897 2.309 2.6374 0.7059 -0.5708 51619TIP3 OH225755 2.366 8.176 3.773 0.3324 0.0064 0.0919 51619TIP3 H125756 2.394 8.176 3.864 0.1656 -0.9336 0.1610 51619TIP3 H225757 2.381 8.265 3.743 1.8481 -0.0456 0.5892 51620TIP3 OH225758 1.873 4.304 10.548 0.1343 -0.1921 0.3274 51620TIP3 H125759 1.794 4.297 10.601 -0.6601 0.1945 -0.7639 51620TIP3 H225760 1.945 4.299 10.611 -0.7204 -1.4736 1.2645 51621TIP3 OH225761 9.439 3.913 3.565 -0.4179 -0.0637 0.3953 51621TIP3 H125762 9.357 3.921 3.516 -0.1063 0.3483 -0.0714 51621TIP3 H225763 9.456 3.819 3.568 -0.9154 -0.1541 0.5147 51622TIP3 OH225764 0.353 4.420 13.138 0.7457 -0.2966 0.2548 51622TIP3 H125765 0.290 4.476 13.092 2.3730 1.0392 -0.4631 51622TIP3 H225766 0.407 4.481 13.188 0.1832 -1.5876 2.5616 51623TIP3 OH225767 0.119 8.143 0.750 0.1309 0.5797 0.0622 51623TIP3 H125768 0.025 8.159 0.746 -0.2396 -1.4337 -2.6902 51623TIP3 H225769 0.130 8.082 0.822 -0.9169 -0.1765 -0.3884 51624TIP3 OH225770 0.489 1.495 9.648 0.3625 0.0049 0.5371 51624TIP3 H125771 0.568 1.521 9.602 1.0151 -0.6105 1.2765 51624TIP3 H225772 0.511 1.410 9.688 -0.0191 0.6846 2.2869 51625TIP3 OH225773 0.277 11.107 11.358 0.1086 -0.2306 -0.1788 51625TIP3 H125774 0.306 11.020 11.332 -0.2835 -0.9113 1.5334 51625TIP3 H225775 0.337 11.132 11.428 -0.2883 0.5283 -0.1017 51626TIP3 OH225776 2.849 2.075 3.557 0.0191 0.1522 -0.2505 51626TIP3 H125777 2.932 2.032 3.577 -1.0448 -1.3162 1.2471 51626TIP3 H225778 2.867 2.168 3.571 1.7065 0.0166 -1.1633 51627TIP3 OH225779 11.251 5.378 12.931 0.0776 -0.3248 0.4428 51627TIP3 H125780 11.265 5.336 13.016 -0.1560 -1.8892 -0.2713 51627TIP3 H225781 11.156 5.375 12.919 0.2439 -1.8987 -0.7274 51628TIP3 OH225782 9.943 9.731 1.981 0.0976 0.5261 -0.2130 51628TIP3 H125783 9.922 9.703 2.070 -0.4346 1.7281 0.0564 51628TIP3 H225784 9.922 9.655 1.927 0.1268 -0.1128 0.6425 51629TIP3 OH225785 8.673 3.211 12.666 0.3798 -0.1328 -0.6820 51629TIP3 H125786 8.710 3.257 12.741 -0.4945 -0.6748 0.1052 51629TIP3 H225787 8.590 3.256 12.649 0.4708 -0.1507 -1.1856 51630TIP3 OH225788 5.635 11.313 0.902 -0.1307 -0.3013 0.8067 51630TIP3 H125789 5.688 11.393 0.903 -0.4833 -0.0642 1.0859 51630TIP3 H225790 5.587 11.318 0.819 0.3424 -0.5618 0.5118 51631TIP3 OH225791 4.247 5.095 2.575 -0.0103 -0.1680 0.5468 51631TIP3 H125792 4.312 5.114 2.506 -0.0538 0.6666 0.7210 51631TIP3 H225793 4.262 5.004 2.597 -1.1467 -1.0135 -1.8049 51632TIP3 OH225794 0.769 0.354 13.738 -0.1134 0.6254 -0.0822 51632TIP3 H125795 0.741 0.316 13.655 0.0339 1.8721 -0.7269 51632TIP3 H225796 0.727 0.299 13.805 -1.4168 0.4621 -0.9888 51633TIP3 OH225797 5.893 11.014 12.040 -0.0237 -0.1448 -0.4287 51633TIP3 H125798 5.930 11.005 12.128 -1.3364 0.4953 0.2235 51633TIP3 H225799 5.889 10.925 12.006 -0.9538 -0.5925 0.7933 51634TIP3 OH225800 5.347 0.582 3.900 -0.4002 -0.2701 0.6568 51634TIP3 H125801 5.352 0.591 3.995 1.0439 0.7300 0.5317 51634TIP3 H225802 5.290 0.654 3.872 0.6175 0.5630 0.6576 51635TIP3 OH225803 1.236 10.536 2.914 0.2449 -0.3018 0.5714 51635TIP3 H125804 1.217 10.605 2.851 0.2736 -0.4871 0.3589 51635TIP3 H225805 1.153 10.491 2.927 0.0233 0.3050 1.3654 51636TIP3 OH225806 12.054 1.578 3.958 -0.4411 0.2879 0.4443 51636TIP3 H125807 11.986 1.587 4.024 -0.9242 -2.1735 0.3960 51636TIP3 H225808 0.013 1.594 4.005 -0.8028 -1.0316 1.6006 51637TIP3 OH225809 2.357 8.786 10.634 -0.3334 0.2772 -0.0014 51637TIP3 H125810 2.436 8.743 10.601 0.5465 1.8410 -0.0226 51637TIP3 H225811 2.384 8.824 10.718 -0.9839 1.0508 -0.1340 51638TIP3 OH225812 5.187 0.355 4.882 -0.0524 -0.2969 0.0026 51638TIP3 H125813 5.223 0.358 4.971 -0.2940 3.5275 0.1246 51638TIP3 H225814 5.228 0.278 4.843 0.3530 -1.9026 3.2647 51639TIP3 OH225815 8.668 1.618 13.411 0.0618 0.1895 0.0327 51639TIP3 H125816 8.723 1.694 13.428 -1.7859 1.9759 -1.4474 51639TIP3 H225817 8.686 1.594 13.320 -1.0527 0.3804 -0.2613 51640TIP3 OH225818 7.343 5.612 12.821 0.5189 -0.4043 -0.0547 51640TIP3 H125819 7.392 5.688 12.790 -0.3037 -0.4165 -1.4824 51640TIP3 H225820 7.271 5.603 12.759 -0.0582 -1.6714 0.7540 51641TIP3 OH225821 0.831 9.348 3.762 0.1991 -0.0653 0.2494 51641TIP3 H125822 0.792 9.338 3.674 -1.9277 0.4824 1.0493 51641TIP3 H225823 0.755 9.363 3.819 1.5929 0.2900 2.0784 51642TIP3 OH225824 10.928 11.846 12.395 0.1611 -0.0322 -0.1953 51642TIP3 H125825 10.879 11.783 12.448 -0.4730 1.4434 1.0679 51642TIP3 H225826 10.866 11.872 12.326 -0.2738 0.6356 0.4393 51643TIP3 OH225827 8.528 3.158 9.561 0.2087 0.0710 -0.1609 51643TIP3 H125828 8.595 3.218 9.529 -1.2618 1.9108 0.0165 51643TIP3 H225829 8.494 3.201 9.640 -1.4929 -0.5219 -0.5182 51644TIP3 OH225830 0.953 6.132 12.632 0.1064 -0.6268 0.7581 51644TIP3 H125831 0.935 6.172 12.546 -0.2336 -1.7024 0.3011 51644TIP3 H225832 1.021 6.187 12.670 -0.4905 0.5035 0.2607 51645TIP3 OH225833 11.902 3.317 5.522 -0.0192 0.1871 0.8075 51645TIP3 H125834 11.949 3.278 5.449 2.7010 1.3283 1.8294 51645TIP3 H225835 11.856 3.392 5.484 0.7378 0.3099 0.1178 51646TIP3 OH225836 0.955 0.947 6.535 -0.4405 -0.9401 0.6260 51646TIP3 H125837 0.971 1.020 6.595 -1.3395 -0.6975 0.5837 51646TIP3 H225838 0.878 0.974 6.484 -0.6244 -1.7994 0.4323 51647TIP3 OH225839 8.588 6.278 0.164 -0.5740 -0.5159 0.3831 51647TIP3 H125840 8.516 6.240 0.214 -1.9219 -0.8601 -1.6998 51647TIP3 H225841 8.618 6.206 0.108 0.0582 0.1922 -0.1924 51648TIP3 OH225842 9.197 4.814 4.031 0.4191 0.7478 -0.1515 51648TIP3 H125843 9.276 4.854 3.994 0.1273 2.6462 1.1543 51648TIP3 H225844 9.127 4.841 3.972 0.7337 -1.3104 -1.5674 51649TIP3 OH225845 1.020 2.295 4.731 -0.1509 -0.1572 -0.2000 51649TIP3 H125846 0.982 2.305 4.818 0.0894 0.3083 -0.1474 51649TIP3 H225847 0.948 2.262 4.677 -1.7051 3.7338 -0.8811 51650TIP3 OH225848 2.247 3.833 12.346 -0.2071 -0.2958 -0.4418 51650TIP3 H125849 2.193 3.797 12.276 -0.2069 -0.7303 -0.2246 51650TIP3 H225850 2.187 3.882 12.402 0.0229 1.3299 -1.5517 51651TIP3 OH225851 11.375 6.002 13.020 0.0663 -0.3444 0.0677 51651TIP3 H125852 11.335 5.915 13.022 -0.7391 0.0246 1.1521 51651TIP3 H225853 11.323 6.051 12.955 0.1359 -0.4918 -0.0999 51652TIP3 OH225854 2.189 2.127 12.978 -0.4508 -0.5065 0.2094 51652TIP3 H125855 2.223 2.172 12.901 0.6414 -2.0074 -0.2309 51652TIP3 H225856 2.101 2.099 12.953 -1.2651 1.4976 0.5832 51653TIP3 OH225857 0.016 0.597 1.962 -0.3135 0.2116 -0.3812 51653TIP3 H125858 0.027 0.690 1.984 2.4615 0.3919 -1.9342 51653TIP3 H225859 0.042 0.550 2.041 -4.1285 0.5730 1.3190 51654TIP3 OH225860 0.878 2.749 1.547 -0.3530 -0.4780 0.0664 51654TIP3 H125861 0.801 2.724 1.599 -0.0154 -0.3693 0.6281 51654TIP3 H225862 0.865 2.843 1.530 -0.3499 -0.4628 0.1472 51655TIP3 OH225863 12.022 4.960 3.782 0.1602 -0.5260 0.7313 51655TIP3 H125864 11.999 5.020 3.854 -2.2496 0.3870 -0.6629 51655TIP3 H225865 11.937 4.925 3.753 0.9075 -0.1002 -2.2702 51656TIP3 OH225866 8.818 7.394 13.153 -0.0140 0.2629 -0.0415 51656TIP3 H125867 8.813 7.437 13.068 2.3829 2.2149 0.6630 51656TIP3 H225868 8.746 7.431 13.203 0.3770 1.4396 -0.3167 51657TIP3 OH225869 11.681 10.985 4.510 0.3353 0.0498 -0.3725 51657TIP3 H125870 11.597 10.960 4.547 0.0552 0.1717 -0.9118 51657TIP3 H225871 11.686 10.936 4.427 1.2623 -0.7646 0.1444 51658TIP3 OH225872 3.741 2.909 5.661 -0.6890 -0.1189 -0.2943 51658TIP3 H125873 3.732 2.995 5.619 0.3118 -0.1833 -0.6736 51658TIP3 H225874 3.692 2.917 5.743 2.4213 2.1185 1.5901 51659TIP3 OH225875 10.167 9.366 14.190 -0.1408 -0.4625 -0.0560 51659TIP3 H125876 10.153 9.293 14.130 -0.0415 -1.4692 1.1085 51659TIP3 H225877 10.147 9.444 14.138 1.7259 -1.1516 -1.9298 51660TIP3 OH225878 7.063 8.642 14.104 0.0386 0.0455 0.4346 51660TIP3 H125879 7.145 8.646 14.055 0.8032 -1.3275 1.5337 51660TIP3 H225880 7.026 8.557 14.081 -0.2132 -0.0794 1.2715 51661TIP3 OH225881 10.039 6.068 13.233 -0.1033 0.4992 -0.0101 51661TIP3 H125882 9.988 5.987 13.226 -0.6893 0.9399 -1.2344 51661TIP3 H225883 10.117 6.051 13.179 0.5800 0.1890 1.0432 51662TIP3 OH225884 5.019 10.573 13.116 -0.0045 0.2642 -0.4247 51662TIP3 H125885 5.004 10.507 13.048 -0.0659 0.8938 -1.0312 51662TIP3 H225886 5.106 10.555 13.149 0.2688 0.3240 -1.0968 51663TIP3 OH225887 3.340 1.385 1.516 0.0638 -0.7043 0.1630 51663TIP3 H125888 3.364 1.327 1.443 1.6130 -1.8500 1.5175 51663TIP3 H225889 3.255 1.352 1.545 -3.0822 2.6394 -3.9016 51664TIP3 OH225890 4.048 7.468 12.514 0.6671 -0.0442 -0.1251 51664TIP3 H125891 4.086 7.384 12.486 0.9708 -0.0818 0.3755 51664TIP3 H225892 3.976 7.443 12.572 0.0580 0.0326 -0.8410 51665TIP3 OH225893 4.489 10.400 12.882 -0.8601 0.1615 -0.1902 51665TIP3 H125894 4.394 10.389 12.875 -1.0356 -0.0453 1.8996 51665TIP3 H225895 4.500 10.471 12.945 0.3757 -0.0675 -0.1254 51666TIP3 OH225896 5.518 1.330 12.063 0.4141 0.3750 0.2857 51666TIP3 H125897 5.470 1.412 12.053 -1.0978 -0.5752 -0.5394 51666TIP3 H225898 5.458 1.271 12.109 1.4601 -0.3108 0.8463 51667TIP3 OH225899 8.301 5.611 3.660 0.2103 -0.1750 0.0731 51667TIP3 H125900 8.271 5.554 3.731 0.7405 1.3951 1.6201 51667TIP3 H225901 8.310 5.552 3.585 -1.6542 -1.6502 0.9171 51668TIP3 OH225902 4.957 1.139 11.149 0.0370 -0.1642 0.6377 51668TIP3 H125903 5.039 1.126 11.101 -0.2345 -0.1354 0.1597 51668TIP3 H225904 4.972 1.098 11.235 0.1142 -1.2653 0.1114 51669TIP3 OH225905 9.185 6.844 4.798 -0.2036 0.0576 -0.0760 51669TIP3 H125906 9.238 6.816 4.724 0.4974 -0.4919 0.6109 51669TIP3 H225907 9.227 6.803 4.874 -0.9287 0.5680 0.6163 51670TIP3 OH225908 4.148 1.711 14.996 0.1636 -0.7834 -0.3659 51670TIP3 H125909 4.215 1.779 14.981 -1.0713 0.0648 -2.3802 51670TIP3 H225910 4.175 1.638 14.940 0.4209 -1.2042 0.2951 51671TIP3 OH225911 2.545 4.228 1.085 0.4584 0.1252 0.2120 51671TIP3 H125912 2.601 4.158 1.118 0.3511 -0.5527 -0.9917 51671TIP3 H225913 2.517 4.197 0.999 -0.9054 0.9249 0.3443 51672TIP3 OH225914 5.180 3.823 1.389 -0.1108 0.6675 -0.0410 51672TIP3 H125915 5.155 3.773 1.466 -2.2431 0.0131 -1.0782 51672TIP3 H225916 5.097 3.845 1.346 0.9278 2.2652 -1.3776 51673TIP3 OH225917 7.464 8.020 14.272 0.4042 -0.5243 -0.3884 51673TIP3 H125918 7.422 8.106 14.275 2.9224 0.7832 0.2156 51673TIP3 H225919 7.532 8.029 14.205 0.1527 -2.3590 -0.9467 51674TIP3 OH225920 8.783 7.295 12.118 -0.6514 0.3482 -0.3049 51674TIP3 H125921 8.766 7.334 12.204 -1.4955 2.3896 -1.3539 51674TIP3 H225922 8.782 7.200 12.135 -3.2742 0.6012 1.5120 51675TIP3 OH225923 10.702 0.737 14.202 -0.5686 -0.8517 0.2983 51675TIP3 H125924 10.688 0.642 14.203 -0.1984 -0.9183 -0.3768 51675TIP3 H225925 10.643 0.771 14.271 0.1102 -1.6759 1.3193 51676TIP3 OH225926 2.573 0.629 5.443 -0.1042 0.3685 0.6949 51676TIP3 H125927 2.659 0.672 5.440 -0.9669 2.3251 2.1201 51676TIP3 H225928 2.555 0.617 5.536 -1.9160 1.1412 0.4780 51677TIP3 OH225929 10.687 2.435 13.832 0.4334 1.2767 0.6972 51677TIP3 H125930 10.616 2.371 13.839 2.0976 -1.2177 -2.5167 51677TIP3 H225931 10.722 2.443 13.921 0.0667 -2.2577 1.2774 51678TIP3 OH225932 9.193 8.808 10.891 -0.0360 0.0380 -0.1860 51678TIP3 H125933 9.209 8.859 10.971 0.9962 -0.9785 0.2818 51678TIP3 H225934 9.098 8.795 10.889 -0.0276 -0.3349 1.1447 51679TIP3 OH225935 9.695 3.427 4.674 0.1535 -0.0187 0.0369 51679TIP3 H125936 9.763 3.361 4.666 -0.9222 -1.2678 0.7708 51679TIP3 H225937 9.706 3.483 4.597 1.3423 -0.8178 -0.3945 51680TIP3 OH225938 5.653 10.389 15.277 0.3851 -0.9291 0.5469 51680TIP3 H125939 5.685 10.448 15.345 0.2908 1.1521 -1.0762 51680TIP3 H225940 5.559 10.381 15.294 0.1720 0.4165 0.1268 51681TIP3 OH225941 8.261 8.081 2.899 -0.8202 -0.2351 -0.4356 51681TIP3 H125942 8.227 8.001 2.938 -1.2710 -0.4450 -1.2295 51681TIP3 H225943 8.269 8.142 2.972 -0.2633 -1.0651 0.2139 51682TIP3 OH225944 2.588 8.010 3.630 0.4874 -0.3242 0.4246 51682TIP3 H125945 2.581 8.005 3.725 1.3386 0.8025 0.5645 51682TIP3 H225946 2.498 8.022 3.600 -0.0736 -2.9314 0.8967 51683TIP3 OH225947 2.563 9.089 4.035 0.2819 0.9870 -0.4746 51683TIP3 H125948 2.603 9.073 4.120 -1.3564 -2.4084 -0.1513 51683TIP3 H225949 2.480 9.132 4.055 0.0606 0.5111 -0.3402 51684TIP3 OH225950 2.696 4.267 15.129 -0.1934 0.0064 0.4958 51684TIP3 H125951 2.648 4.297 15.052 -0.6712 -0.4946 0.5943 51684TIP3 H225952 2.779 4.314 15.125 0.3747 -1.0295 -1.1049 51685TIP3 OH225953 8.206 3.296 3.736 -0.2201 0.0668 0.4484 51685TIP3 H125954 8.229 3.381 3.698 -0.7502 -0.3334 -0.8199 51685TIP3 H225955 8.252 3.294 3.820 1.7147 0.6502 -0.5409 51686TIP3 OH225956 0.481 1.258 3.584 0.4345 0.3051 0.1188 51686TIP3 H125957 0.444 1.185 3.632 2.1004 -0.1637 0.7839 51686TIP3 H225958 0.434 1.259 3.501 -0.8069 -0.4126 0.7846 51687TIP3 OH225959 11.650 3.961 1.985 0.2050 0.0648 -0.5989 51687TIP3 H125960 11.669 4.053 1.968 1.7332 -0.1759 -0.3964 51687TIP3 H225961 11.713 3.913 1.931 -0.7191 -0.8709 -0.8681 51688TIP3 OH225962 11.015 7.416 1.819 1.0901 -0.0796 0.1236 51688TIP3 H125963 11.005 7.464 1.901 -1.0635 -1.1702 0.5660 51688TIP3 H225964 11.026 7.484 1.753 3.3771 0.8073 1.3083 51689TIP3 OH225965 8.216 4.898 1.190 -0.3169 0.1450 -0.2248 51689TIP3 H125966 8.228 4.993 1.196 0.5446 -0.0045 0.7430 51689TIP3 H225967 8.131 4.887 1.146 -0.7982 1.3610 0.3568 51690TIP3 OH225968 4.528 8.862 14.717 -0.9847 -0.5441 0.2872 51690TIP3 H125969 4.463 8.932 14.706 -0.8109 -0.6643 -2.0780 51690TIP3 H225970 4.564 8.877 14.805 -1.0461 2.2632 -0.0509 51691TIP3 OH225971 7.868 9.654 9.821 0.3831 -0.0446 -0.3858 51691TIP3 H125972 7.914 9.600 9.757 -0.2857 -1.3677 0.2027 51691TIP3 H225973 7.904 9.741 9.810 -1.7978 0.5864 -4.7288 51692TIP3 OH225974 6.523 11.321 14.692 -0.0447 -0.4820 0.0540 51692TIP3 H125975 6.612 11.350 14.674 -0.4407 1.2653 0.7504 51692TIP3 H225976 6.534 11.244 14.748 1.0298 -0.9449 -0.7605 51693TIP3 OH225977 6.688 11.251 3.762 -0.2547 0.4670 -0.4912 51693TIP3 H125978 6.594 11.249 3.742 -0.0264 -1.3033 -1.6653 51693TIP3 H225979 6.693 11.284 3.851 -1.9055 1.7266 -0.8241 51694TIP3 OH225980 11.280 4.315 11.140 0.4550 0.2963 0.5620 51694TIP3 H125981 11.343 4.345 11.075 0.4189 -0.1628 0.3095 51694TIP3 H225982 11.196 4.315 11.093 0.7636 -2.2638 -0.1311 51695TIP3 OH225983 5.663 7.228 15.121 -0.0416 -0.3364 -0.1139 51695TIP3 H125984 5.618 7.219 15.205 0.1403 -3.7495 -0.2111 51695TIP3 H225985 5.594 7.210 15.056 0.2396 0.3052 -0.5981 51696TIP3 OH225986 1.573 7.835 4.078 -0.0615 -0.0223 0.2914 51696TIP3 H125987 1.659 7.835 4.036 -0.1349 1.6681 0.0953 51696TIP3 H225988 1.511 7.845 4.005 -0.2489 1.7200 0.6428 51697TIP3 OH225989 0.749 6.032 12.131 0.0861 -0.3552 0.2111 51697TIP3 H125990 0.826 6.013 12.185 0.1410 4.1619 2.1942 51697TIP3 H225991 0.676 6.034 12.193 -1.2538 -1.9830 -1.2114 51698TIP3 OH225992 2.806 3.839 2.368 -0.1267 0.2007 -0.2006 51698TIP3 H125993 2.806 3.927 2.331 -1.3506 0.9958 1.5667 51698TIP3 H225994 2.725 3.799 2.337 1.5368 -1.3453 -3.0676 51699TIP3 OH225995 10.841 9.844 13.694 0.3639 0.4876 -0.5634 51699TIP3 H125996 10.896 9.771 13.668 0.0356 -0.3275 0.9086 51699TIP3 H225997 10.858 9.912 13.629 2.7354 0.0968 -0.4164 51700TIP3 OH225998 10.127 5.219 12.292 0.5098 0.4949 0.4652 51700TIP3 H125999 10.053 5.196 12.348 -0.5404 2.3840 -0.0846 51700TIP3 H226000 10.090 5.223 12.204 1.4174 0.8197 0.0893 51701TIP3 OH226001 5.137 4.761 12.469 0.3772 0.4566 -1.1173 51701TIP3 H126002 5.100 4.812 12.396 -3.7799 -1.8922 -0.9656 51701TIP3 H226003 5.144 4.672 12.435 0.1488 -0.3224 0.7330 51702TIP3 OH226004 8.821 11.684 3.539 0.1067 0.1456 -0.7707 51702TIP3 H126005 8.823 11.755 3.474 -0.2793 0.8346 -0.0444 51702TIP3 H226006 8.744 11.703 3.592 -0.5306 -1.3429 -1.1363 51703TIP3 OH226007 7.031 5.632 3.979 0.1349 0.4397 -0.0484 51703TIP3 H126008 6.946 5.591 3.990 -0.8107 1.6321 -2.3434 51703TIP3 H226009 7.088 5.563 3.946 -0.1359 -0.1361 0.6619 51704TIP3 OH226010 10.137 7.544 13.789 -0.4497 -0.0364 -0.2156 51704TIP3 H126011 10.216 7.505 13.750 -0.5956 -0.2102 -0.3422 51704TIP3 H226012 10.069 7.478 13.775 -0.7051 0.2734 -0.4394 51705TIP3 OH226013 3.472 2.904 13.426 -0.1452 -0.0202 0.0214 51705TIP3 H126014 3.534 2.830 13.428 -0.4729 -0.4008 -1.9554 51705TIP3 H226015 3.523 2.977 13.392 -0.0962 0.4065 0.9872 51706TIP3 OH226016 7.941 1.957 12.062 -0.2309 -0.2622 0.7873 51706TIP3 H126017 7.874 1.978 11.997 -0.3999 2.0451 1.6086 51706TIP3 H226018 7.893 1.923 12.137 -0.3964 0.5485 1.0489 51707TIP3 OH226019 3.646 10.629 2.973 -0.0136 0.2979 -0.5192 51707TIP3 H126020 3.685 10.556 3.022 0.5439 1.1388 0.3155 51707TIP3 H226021 3.593 10.586 2.905 -0.2565 -0.8954 0.3832 51708TIP3 OH226022 9.646 9.983 14.694 -0.2569 -0.3136 0.6405 51708TIP3 H126023 9.717 9.964 14.634 -0.8684 0.6912 -0.4338 51708TIP3 H226024 9.673 9.943 14.777 2.3147 1.4409 0.7474 51709TIP3 OH226025 10.247 4.076 13.706 -0.6110 0.3145 -0.2615 51709TIP3 H126026 10.259 4.158 13.659 0.4405 1.0967 1.2857 51709TIP3 H226027 10.167 4.089 13.757 -3.1587 -1.4165 -3.4716 51710TIP3 OH226028 6.877 11.841 3.919 -0.9169 0.1743 -0.2800 51710TIP3 H126029 6.861 11.919 3.866 0.3152 1.2807 0.8815 51710TIP3 H226030 6.807 11.842 3.984 -2.1870 -0.9547 -1.5674 51711TIP3 OH226031 11.513 3.013 3.514 0.3111 0.0174 -0.2041 51711TIP3 H126032 11.530 2.992 3.422 3.3654 0.3550 0.2077 51711TIP3 H226033 11.518 2.928 3.559 -0.8806 -0.1031 -0.2518 51712TIP3 OH226034 6.699 0.844 12.984 -1.1214 0.1755 0.6551 51712TIP3 H126035 6.701 0.844 13.080 -0.6930 0.3528 0.6484 51712TIP3 H226036 6.788 0.867 12.958 -0.6912 -1.8373 0.1919 51713TIP3 OH226037 11.503 1.813 5.244 -0.4918 0.1591 -0.5860 51713TIP3 H126038 11.482 1.775 5.158 0.1216 -0.2708 -0.5538 51713TIP3 H226039 11.570 1.879 5.225 -0.2826 -0.0073 -0.4327 51714TIP3 OH226040 6.885 4.497 14.569 -0.0983 0.1794 -0.0734 51714TIP3 H126041 6.912 4.588 14.582 0.5289 0.0187 -0.2323 51714TIP3 H226042 6.945 4.463 14.503 0.7926 -0.8509 1.2163 51715TIP3 OH226043 0.857 1.134 0.699 -0.0830 0.2852 -0.2448 51715TIP3 H126044 0.814 1.219 0.691 -0.4828 -0.0509 -2.4586 51715TIP3 H226045 0.859 1.117 0.793 -0.9031 2.2694 0.1897 51716TIP3 OH226046 10.040 10.663 4.975 -0.3660 0.3534 -0.3949 51716TIP3 H126047 9.969 10.664 5.038 -0.6989 2.1322 -0.7450 51716TIP3 H226048 10.004 10.707 4.898 0.8919 0.6605 -0.8274 51717TIP3 OH226049 8.640 3.804 14.513 0.1876 0.3398 0.3211 51717TIP3 H126050 8.607 3.781 14.599 -2.7306 2.9748 0.0841 51717TIP3 H226051 8.596 3.744 14.453 0.9620 -0.4138 0.4804 51718TIP3 OH226052 6.335 8.442 11.207 0.5941 -0.3400 0.2720 51718TIP3 H126053 6.358 8.511 11.146 1.0069 0.1498 0.9740 51718TIP3 H226054 6.296 8.487 11.282 0.0694 -0.9338 0.3678 51719TIP3 OH226055 9.744 10.033 4.237 0.2702 -0.1130 0.3298 51719TIP3 H126056 9.764 9.939 4.240 0.1802 -0.1293 0.4622 51719TIP3 H226057 9.732 10.057 4.329 0.5279 0.0781 0.3158 51720TIP3 OH226058 11.185 6.895 2.238 0.2321 0.1796 -0.0795 51720TIP3 H126059 11.189 6.941 2.322 -1.7416 -0.3910 0.3815 51720TIP3 H226060 11.161 6.962 2.174 0.9574 0.4583 -0.0731 51721TIP3 OH226061 9.773 9.575 10.468 -0.0716 0.5128 0.1568 51721TIP3 H126062 9.865 9.550 10.475 0.0102 0.1894 -1.5373 51721TIP3 H226063 9.726 9.502 10.509 0.3484 -0.6189 -1.2589 51722TIP3 OH226064 1.370 3.714 5.495 0.4054 0.4836 0.0142 51722TIP3 H126065 1.276 3.730 5.493 0.8174 3.5303 0.8307 51722TIP3 H226066 1.386 3.675 5.581 -0.3263 -2.5568 -1.0975 51723TIP3 OH226067 12.051 7.219 10.979 0.0822 -0.0556 0.4458 51723TIP3 H126068 12.008 7.155 11.036 -0.1582 -0.2615 0.0381 51723TIP3 H226069 0.008 7.242 11.025 0.0424 -0.4581 0.7202 51724TIP3 OH226070 4.167 4.285 12.585 0.2913 0.8322 -0.9080 51724TIP3 H126071 4.152 4.378 12.570 -0.9521 1.1788 1.8500 51724TIP3 H226072 4.221 4.282 12.664 -0.9476 -0.7790 -0.0715 51725TIP3 OH226073 0.378 6.853 13.087 0.5149 0.1276 -0.5463 51725TIP3 H126074 0.319 6.850 13.163 -0.2845 -0.0190 -1.1572 51725TIP3 H226075 0.410 6.763 13.078 0.1852 0.0225 -0.7004 51726TIP3 OH226076 9.819 4.880 11.522 0.1477 -0.0126 -0.3349 51726TIP3 H126077 9.893 4.940 11.537 -0.9185 1.1311 0.6049 51726TIP3 H226078 9.839 4.804 11.577 2.0701 -1.1063 -2.3995 51727TIP3 OH226079 5.255 4.951 14.911 -0.2022 -0.6465 -0.3482 51727TIP3 H126080 5.238 5.045 14.923 -2.8439 -0.9284 -1.3855 51727TIP3 H226081 5.282 4.943 14.819 -1.6207 -1.0669 -0.7465 51728TIP3 OH226082 2.118 7.032 0.007 0.2414 0.7517 -0.8062 51728TIP3 H126083 2.083 7.024 15.379 -0.1161 0.3961 -0.6361 51728TIP3 H226084 2.212 7.048 15.455 0.0971 1.2678 -1.2570 51729TIP3 OH226085 9.821 8.062 2.671 0.2440 -0.1869 -0.4747 51729TIP3 H126086 9.884 8.134 2.676 1.4675 -1.1778 -1.0033 51729TIP3 H226087 9.759 8.078 2.742 2.6263 -0.5907 1.8093 51730TIP3 OH226088 5.592 6.188 1.439 0.8112 0.2987 -0.2098 51730TIP3 H126089 5.570 6.281 1.447 0.4158 0.1476 0.6633 51730TIP3 H226090 5.579 6.167 1.347 0.9730 1.1294 -0.4225 51731TIP3 OH226091 5.229 8.238 0.303 -0.2472 -0.1312 0.5084 51731TIP3 H126092 5.214 8.328 0.333 1.1414 0.1211 0.4910 51731TIP3 H226093 5.256 8.248 0.211 -0.7063 -0.6229 0.3135 51732TIP3 OH226094 11.203 2.802 11.011 -0.4201 -0.4882 -0.1962 51732TIP3 H126095 11.110 2.782 11.000 -0.2689 -1.4684 0.1927 51732TIP3 H226096 11.228 2.756 11.091 0.2810 0.2115 -0.0018 51733TIP3 OH226097 10.826 10.168 10.427 -0.5966 -0.0748 -0.1347 51733TIP3 H126098 10.774 10.137 10.501 1.0998 -1.4941 0.5214 51733TIP3 H226099 10.843 10.090 10.374 -0.0113 0.5461 -0.8954 51734TIP3 OH226100 3.469 6.852 1.271 -0.4634 -0.1749 -0.0409 51734TIP3 H126101 3.518 6.926 1.237 1.7335 -1.5281 -0.0546 51734TIP3 H226102 3.439 6.805 1.193 -0.9209 0.1111 -0.0394 51735TIP3 OH226103 5.488 8.406 0.643 -0.5765 -0.0121 -0.6864 51735TIP3 H126104 5.469 8.320 0.606 0.5797 -0.8381 0.5085 51735TIP3 H226105 5.428 8.414 0.718 -0.2737 -0.0589 -0.4339 51736TIP3 OH226106 9.760 6.803 10.760 0.1113 0.5003 0.1212 51736TIP3 H126107 9.844 6.792 10.715 0.0669 0.1626 0.1191 51736TIP3 H226108 9.735 6.894 10.742 -0.2352 0.1763 -1.1155 51737TIP3 OH226109 1.492 5.299 5.251 -0.4820 0.2019 0.7080 51737TIP3 H126110 1.472 5.255 5.333 0.1992 -1.2102 0.1564 51737TIP3 H226111 1.538 5.379 5.277 -0.2094 -0.2621 1.6903 51738TIP3 OH226112 2.361 2.001 4.786 -0.5509 0.3433 -0.6021 51738TIP3 H126113 2.341 1.950 4.707 0.2218 0.7427 -1.0707 51738TIP3 H226114 2.449 2.035 4.771 0.1519 -0.6685 1.0260 51739TIP3 OH226115 8.375 10.602 2.561 0.2145 -0.5846 0.1635 51739TIP3 H126116 8.394 10.607 2.468 0.8889 -0.1661 0.3116 51739TIP3 H226117 8.450 10.557 2.599 0.8502 0.8668 0.7330 51740TIP3 OH226118 9.342 9.782 13.690 -0.1186 0.1270 -0.4278 51740TIP3 H126119 9.255 9.778 13.729 0.7174 1.1485 1.6894 51740TIP3 H226120 9.402 9.780 13.764 1.6169 0.8337 -1.7358 51741TIP3 OH226121 0.035 3.678 14.513 -0.3361 0.1792 0.1290 51741TIP3 H126122 0.014 3.755 14.566 -0.3878 -0.0431 0.4339 51741TIP3 H226123 0.104 3.634 14.561 1.3846 1.2617 -1.1943 51742TIP3 OH226124 6.089 0.757 4.108 -0.0619 -0.1229 -0.6527 51742TIP3 H126125 6.078 0.751 4.203 1.0458 0.0099 -0.5025 51742TIP3 H226126 6.082 0.666 4.078 -0.4384 -0.1635 -0.4462 51743TIP3 OH226127 8.464 11.702 11.048 -0.8838 -0.9464 -0.3254 51743TIP3 H126128 8.439 11.625 10.998 1.0359 -0.0469 -2.9313 51743TIP3 H226129 8.433 11.776 10.996 -0.8373 0.0526 1.0128 51744TIP3 OH226130 7.713 2.984 14.989 -0.2883 -0.8805 -0.6449 51744TIP3 H126131 7.686 2.892 14.980 -0.5097 -0.8657 -0.1495 51744TIP3 H226132 7.637 3.028 15.028 0.2713 -0.7454 0.3356 51745TIP3 OH226133 11.000 4.963 14.598 0.2268 0.2356 0.2115 51745TIP3 H126134 11.057 4.959 14.522 0.6411 -2.0769 0.5823 51745TIP3 H226135 10.911 4.961 14.563 0.3402 1.9248 -0.2768 51746TIP3 OH226136 12.048 3.158 11.283 0.1161 -0.3374 -0.0275 51746TIP3 H126137 12.084 3.144 11.195 1.3689 2.3567 -0.0370 51746TIP3 H226138 12.027 3.251 11.285 -0.1852 -0.4185 2.4324 51747TIP3 OH226139 4.393 9.214 2.460 0.2397 -0.4454 0.3679 51747TIP3 H126140 4.407 9.192 2.368 2.5162 3.5112 -0.4559 51747TIP3 H226141 4.326 9.282 2.458 -0.7996 -1.3418 1.9137 51748TIP3 OH226142 1.647 0.192 5.190 -0.4221 0.1278 0.0562 51748TIP3 H126143 1.712 0.140 5.142 -0.5994 1.7263 -2.0375 51748TIP3 H226144 1.638 0.273 5.139 -1.4713 1.4670 2.2201 51749TIP3 OH226145 4.265 11.895 13.298 -0.1185 0.1353 -0.4679 51749TIP3 H126146 4.309 11.846 13.368 -0.9600 -0.9240 -0.6418 51749TIP3 H226147 4.174 11.899 13.326 0.0150 2.0753 -0.2339 51750TIP3 OH226148 11.926 8.970 2.785 -0.2882 -0.3180 0.0951 51750TIP3 H126149 11.959 8.942 2.700 -0.3762 -0.7656 0.2014 51750TIP3 H226150 12.004 8.983 2.838 -0.2422 -2.9658 0.8467 51751TIP3 OH226151 10.782 10.924 15.000 0.7382 -0.2240 0.0807 51751TIP3 H126152 10.781 10.828 14.998 2.4217 -0.2698 0.0189 51751TIP3 H226153 10.736 10.947 15.080 0.4196 -1.0886 0.1562 51752TIP3 OH226154 1.372 4.446 3.468 0.5574 0.6735 -0.1554 51752TIP3 H126155 1.439 4.429 3.403 -0.1187 -0.9052 -0.4954 51752TIP3 H226156 1.293 4.405 3.433 -0.4518 1.9341 0.5251 51753TIP3 OH226157 4.580 9.199 0.650 0.0643 0.8644 -0.2073 51753TIP3 H126158 4.540 9.188 0.564 -0.0671 -0.1259 -0.0256 51753TIP3 H226159 4.561 9.118 0.696 0.9163 1.0202 0.4383 51754TIP3 OH226160 7.522 4.855 11.183 0.1007 -0.0381 -0.2400 51754TIP3 H126161 7.597 4.910 11.159 -0.4303 0.8361 0.0847 51754TIP3 H226162 7.562 4.773 11.214 0.9269 0.4544 0.0426 51755TIP3 OH226163 5.141 11.175 11.177 -1.0536 -0.2407 -0.2725 51755TIP3 H126164 5.214 11.135 11.130 -0.3458 1.3114 -0.5696 51755TIP3 H226165 5.090 11.101 11.211 0.8715 -1.3704 0.2932 51756TIP3 OH226166 1.635 1.539 0.758 -0.0564 0.4651 -0.0213 51756TIP3 H126167 1.642 1.583 0.843 3.9990 0.4101 -0.1116 51756TIP3 H226168 1.710 1.572 0.708 0.2785 -2.7623 -1.9247 51757TIP3 OH226169 9.663 11.585 11.442 -0.7171 0.4503 0.3745 51757TIP3 H126170 9.602 11.652 11.412 -0.9689 0.3042 0.5582 51757TIP3 H226171 9.747 11.631 11.450 -0.2471 0.1646 -2.0731 51758TIP3 OH226172 11.828 2.752 3.724 -0.1821 -0.5186 -0.0104 51758TIP3 H126173 11.800 2.741 3.633 -0.5717 -0.2620 0.0795 51758TIP3 H226174 11.764 2.812 3.762 1.1588 1.0607 -0.1336 51759TIP3 OH226175 7.536 0.448 2.284 0.0836 0.6935 0.1807 51759TIP3 H126176 7.530 0.359 2.318 1.5639 -0.2356 -1.7703 51759TIP3 H226177 7.459 0.457 2.227 0.8909 -0.0788 -1.0883 51760TIP3 OH226178 8.139 11.251 15.417 0.1759 -0.8785 0.4060 51760TIP3 H126179 8.125 11.266 0.050 3.1977 -0.4687 0.8659 51760TIP3 H226180 8.131 11.156 15.407 -0.2660 -0.9216 1.0263 51761TIP3 OH226181 9.100 4.632 11.544 -0.4209 -0.5555 -0.1878 51761TIP3 H126182 9.045 4.574 11.596 -0.2843 -0.8994 -0.4247 51761TIP3 H226183 9.108 4.589 11.459 -2.4730 1.0562 -1.2994 51762TIP3 OH226184 7.773 2.337 1.376 1.0088 0.1443 -0.4791 51762TIP3 H126185 7.820 2.281 1.438 1.7861 -0.7177 -1.7826 51762TIP3 H226186 7.843 2.385 1.331 0.4201 1.2144 -0.2651 51763TIP3 OH226187 0.756 11.218 14.578 -0.2190 0.1252 -0.2725 51763TIP3 H126188 0.816 11.233 14.505 1.0189 1.5904 0.9822 51763TIP3 H226189 0.806 11.165 14.640 -1.0322 -0.5451 -0.1715 51764TIP3 OH226190 11.961 3.034 14.010 -0.2512 0.1763 -0.1474 51764TIP3 H126191 11.957 3.017 14.104 -0.1131 1.0267 0.0253 51764TIP3 H226192 12.051 3.015 13.985 -0.7001 -1.7032 -0.4641 51765TIP3 OH226193 0.864 7.795 3.644 0.4889 -0.3817 0.4305 51765TIP3 H126194 0.929 7.845 3.594 -0.2513 0.7993 0.5921 51765TIP3 H226195 0.846 7.718 3.591 1.0779 -0.0708 -0.2310 51766TIP3 OH226196 0.386 0.085 5.505 0.0228 0.2109 -0.1047 51766TIP3 H126197 0.316 0.089 5.570 -0.9200 2.8345 -1.1588 51766TIP3 H226198 0.453 0.030 5.545 -2.1697 -1.5659 1.3695 51767TIP3 OH226199 6.463 11.758 14.086 0.3512 0.0116 0.4648 51767TIP3 H126200 6.438 11.688 14.026 -1.6782 1.2827 -0.2687 51767TIP3 H226201 6.552 11.782 14.058 1.1305 -2.2257 0.7824 51768TIP3 OH226202 1.094 1.409 10.564 0.0487 0.6788 0.6308 51768TIP3 H126203 1.098 1.477 10.497 0.2355 0.4326 0.3851 51768TIP3 H226204 1.184 1.401 10.596 -0.0944 0.9995 1.1224 51769TIP3 OH226205 8.928 10.357 11.221 -0.2847 0.4124 -0.3619 51769TIP3 H126206 8.861 10.339 11.155 0.1650 1.3902 -1.1044 51769TIP3 H226207 8.944 10.451 11.215 -0.3237 0.5532 1.2392 51770TIP3 OH226208 9.939 3.078 14.622 -0.5679 -0.2766 -0.1251 51770TIP3 H126209 9.990 3.039 14.551 -0.5277 -0.7571 0.1593 51770TIP3 H226210 10.002 3.087 14.694 -1.4038 -3.4972 1.2283 51771TIP3 OH226211 3.117 0.870 0.906 -0.3181 -0.3785 0.0623 51771TIP3 H126212 3.040 0.892 0.959 -0.4232 0.4104 -0.4023 51771TIP3 H226213 3.081 0.839 0.823 -0.1383 0.2180 -0.2438 51772TIP3 OH226214 1.472 10.809 10.776 -0.5905 -0.2299 -0.5817 51772TIP3 H126215 1.546 10.749 10.774 1.6506 2.3817 -2.1035 51772TIP3 H226216 1.505 10.888 10.818 -2.8043 0.7081 -0.4310 51773TIP3 OH226217 2.745 0.075 3.016 0.4565 0.0039 0.4747 51773TIP3 H126218 2.658 0.039 3.034 0.5328 -0.0797 0.6836 51773TIP3 H226219 2.804 0.021 3.070 0.6772 -0.1893 0.0443 51774TIP3 OH226220 10.828 4.658 0.310 -0.0545 0.0194 -0.6528 51774TIP3 H126221 10.758 4.688 0.253 2.0710 2.3395 -2.2911 51774TIP3 H226222 10.887 4.609 0.253 0.6241 -0.2281 0.2235 51775TIP3 OH226223 0.086 0.423 12.438 -0.3661 0.0376 -0.3574 51775TIP3 H126224 0.011 0.479 12.457 1.3008 2.1205 0.4697 51775TIP3 H226225 0.114 0.391 12.524 0.2275 0.0035 -0.5569 51776TIP3 OH226226 7.469 2.549 4.814 -0.0001 0.4251 -1.1088 51776TIP3 H126227 7.449 2.460 4.785 -3.6620 1.0546 -0.9427 51776TIP3 H226228 7.423 2.558 4.898 2.3679 1.7430 0.1509 51777TIP3 OH226229 10.499 4.613 4.715 -0.2563 -0.1886 -0.0939 51777TIP3 H126230 10.476 4.616 4.807 0.0219 0.2190 -0.0346 51777TIP3 H226231 10.415 4.611 4.669 -0.5051 2.3140 0.0861 51778TIP3 OH226232 6.816 7.937 11.442 -0.0820 0.2205 -0.4068 51778TIP3 H126233 6.767 7.951 11.523 -0.3314 0.0484 -0.5283 51778TIP3 H226234 6.840 8.025 11.413 1.3411 0.2174 0.6731 51779TIP3 OH226235 7.124 3.357 0.359 0.3517 0.0085 0.5564 51779TIP3 H126236 7.186 3.320 0.295 0.3855 0.6758 0.1908 51779TIP3 H226237 7.161 3.333 0.444 0.3593 -0.8090 0.3305 51780TIP3 OH226238 0.631 4.530 6.025 0.2745 -0.2159 -0.1721 51780TIP3 H126239 0.606 4.622 6.024 -0.0748 -0.2647 1.3261 51780TIP3 H226240 0.702 4.525 6.089 -0.6543 -1.1838 0.8372 51781TIP3 OH226241 8.822 11.038 14.990 -0.0186 0.0659 0.1341 51781TIP3 H126242 8.815 11.133 14.977 1.1440 0.0584 -0.7891 51781TIP3 H226243 8.798 11.024 15.081 -5.3039 0.5911 -0.8843 51782TIP3 OH226244 5.602 0.136 12.758 -0.1948 0.9291 0.2746 51782TIP3 H126245 5.541 0.144 12.685 -0.9278 -0.1689 0.7394 51782TIP3 H226246 5.687 0.124 12.717 -0.6771 -0.3067 -0.4305 51783TIP3 OH226247 9.245 7.018 13.391 0.0045 0.8536 -0.4335 51783TIP3 H126248 9.169 7.042 13.338 0.3259 -0.1989 -1.4173 51783TIP3 H226249 9.298 7.098 13.396 0.5147 0.6980 -2.6656 51784TIP3 OH226250 3.505 5.652 13.234 -0.7985 -0.1161 0.1323 51784TIP3 H126251 3.509 5.707 13.312 -0.6139 -1.3546 1.0240 51784TIP3 H226252 3.596 5.634 13.212 -0.8533 0.1051 -0.2836 51785TIP3 OH226253 0.782 3.261 13.564 0.5370 0.2464 0.4406 51785TIP3 H126254 0.781 3.307 13.480 -1.3555 -2.1517 -0.9715 51785TIP3 H226255 0.691 3.240 13.581 1.2411 -2.5413 1.1867 51786TIP3 OH226256 10.245 4.461 13.821 -0.0478 0.2183 0.2548 51786TIP3 H126257 10.326 4.474 13.771 0.6844 -0.7801 1.1458 51786TIP3 H226258 10.265 4.495 13.908 -0.2209 -0.9763 0.7782 51787TIP3 OH226259 2.997 10.263 0.973 -0.4657 0.2332 -0.3437 51787TIP3 H126260 3.026 10.333 0.914 1.1265 -0.5752 -0.5854 51787TIP3 H226261 3.024 10.182 0.930 0.9410 -0.3910 1.5271 51788TIP3 OH226262 8.103 10.640 12.375 0.2460 -0.2487 -0.5560 51788TIP3 H126263 8.020 10.673 12.339 -0.2977 -0.0989 0.7633 51788TIP3 H226264 8.076 10.587 12.450 1.2513 -1.8120 -1.2590 51789TIP3 OH226265 10.323 11.226 10.998 -0.1613 -0.0621 0.0081 51789TIP3 H126266 10.306 11.320 11.001 -0.9884 -0.2160 0.2268 51789TIP3 H226267 10.338 11.201 11.089 0.6773 -0.0441 -0.1110 51790TIP3 OH226268 5.955 2.854 5.373 -0.1559 0.3706 -0.0794 51790TIP3 H126269 6.016 2.873 5.445 1.4800 1.8120 -1.7425 51790TIP3 H226270 5.903 2.935 5.364 -0.0145 0.3824 -0.8225 51791TIP3 OH226271 10.514 2.800 1.744 -0.7839 -0.1040 -0.3032 51791TIP3 H126272 10.480 2.800 1.654 0.1523 1.3284 -0.6871 51791TIP3 H226273 10.609 2.812 1.734 -0.5840 -0.5980 0.8581 51792TIP3 OH226274 11.484 2.314 14.102 -0.0840 0.4961 0.1304 51792TIP3 H126275 11.495 2.395 14.052 2.3909 0.3600 0.3375 51792TIP3 H226276 11.410 2.270 14.061 -0.0586 1.8046 -1.4252 51793TIP3 OH226277 1.997 4.203 12.542 -0.1961 0.3552 0.6642 51793TIP3 H126278 1.978 4.179 12.633 1.0206 3.3614 1.8170 51793TIP3 H226279 1.938 4.276 12.524 -0.1048 0.0811 -0.8540 51794TIP3 OH226280 7.864 2.551 13.238 -0.1399 0.3948 0.4234 51794TIP3 H126281 7.922 2.603 13.295 2.0620 -1.1225 -0.2912 51794TIP3 H226282 7.909 2.550 13.154 0.3137 -3.1378 0.5593 51795TIP3 OH226283 11.599 4.447 11.174 0.3308 0.4304 -0.7597 51795TIP3 H126284 11.670 4.394 11.137 -0.4354 -1.4528 0.3226 51795TIP3 H226285 11.641 4.499 11.242 0.5295 -1.7202 0.8723 51796TIP3 OH226286 10.768 7.897 10.599 -0.5210 1.1088 0.1867 51796TIP3 H126287 10.673 7.904 10.589 -0.4133 3.1236 0.1260 51796TIP3 H226288 10.803 7.969 10.547 1.0205 0.6194 0.4996 51797TIP3 OH226289 9.942 2.279 9.653 0.3932 -0.2091 0.7594 51797TIP3 H126290 9.940 2.238 9.739 1.1053 2.0138 1.9248 51797TIP3 H226291 9.851 2.304 9.636 0.1424 -1.2147 0.5321 51798TIP3 OH226292 3.464 9.820 14.464 -0.0819 0.6183 -0.0508 51798TIP3 H126293 3.390 9.874 14.437 -1.3937 -1.0740 -0.0251 51798TIP3 H226294 3.535 9.846 14.406 -1.7668 -0.2834 -2.7445 51799TIP3 OH226295 10.646 7.083 5.660 0.8656 -0.2999 -0.1637 51799TIP3 H126296 10.731 7.114 5.691 0.4366 1.5125 -0.7073 51799TIP3 H226297 10.591 7.081 5.739 1.3278 -1.2539 0.1482 51800TIP3 OH226298 2.837 10.301 1.386 0.0694 -0.0515 -0.0825 51800TIP3 H126299 2.832 10.339 1.298 -0.2759 -2.0513 -0.9805 51800TIP3 H226300 2.911 10.240 1.381 0.0738 -0.1582 1.0344 51801TIP3 OH226301 8.968 0.932 12.498 -0.2172 -0.0305 0.0897 51801TIP3 H126302 8.909 0.949 12.425 -0.0712 -1.1914 -0.3151 51801TIP3 H226303 8.912 0.895 12.567 0.1343 -2.0414 -0.6353 51802TIP3 OH226304 1.534 11.980 10.213 -0.1456 0.3024 0.2862 51802TIP3 H126305 1.571 12.066 10.235 -2.8970 1.1643 2.0497 51802TIP3 H226306 1.508 11.987 10.122 1.7739 0.4617 -0.2937 51803TIP3 OH226307 2.802 0.681 2.777 0.5301 0.1701 0.0614 51803TIP3 H126308 2.811 0.589 2.753 -2.7723 -0.3411 0.2001 51803TIP3 H226309 2.889 0.719 2.765 1.1147 -1.9355 -4.4661 51804TIP3 OH226310 1.746 0.882 3.063 0.2693 0.1610 -0.0558 51804TIP3 H126311 1.696 0.864 2.983 -0.5330 -1.7374 0.8227 51804TIP3 H226312 1.699 0.954 3.104 0.7907 1.2830 -1.3451 51805TIP3 OH226313 1.204 1.749 11.356 0.3819 -0.1353 0.2605 51805TIP3 H126314 1.143 1.818 11.381 1.3962 0.6757 0.5303 51805TIP3 H226315 1.250 1.727 11.437 0.5178 -0.6876 0.0376 51806TIP3 OH226316 8.918 1.565 9.526 0.2559 0.5326 0.1229 51806TIP3 H126317 8.842 1.528 9.571 -1.3060 0.7779 -2.1840 51806TIP3 H226318 8.924 1.517 9.444 3.3282 -0.2403 0.6769 51807TIP3 OH226319 5.300 2.489 12.698 -0.2485 0.1915 0.5652 51807TIP3 H126320 5.316 2.432 12.773 -1.7080 -1.7899 -0.5220 51807TIP3 H226321 5.205 2.502 12.698 -0.2847 0.1503 -0.8925 51808TIP3 OH226322 3.493 5.073 4.463 -0.2277 -0.4772 0.3229 51808TIP3 H126323 3.399 5.093 4.458 0.3234 2.3243 -0.1504 51808TIP3 H226324 3.501 4.987 4.421 -2.4059 -0.1628 -0.8878 51809TIP3 OH226325 6.009 5.920 11.428 -0.2368 -0.7908 0.1808 51809TIP3 H126326 6.036 5.877 11.347 -1.9111 -2.6520 0.5546 51809TIP3 H226327 5.916 5.938 11.416 -0.2440 -0.0237 1.2469 51810TIP3 OH226328 1.916 7.792 5.676 0.4278 0.1748 0.6221 51810TIP3 H126329 1.923 7.807 5.581 -3.0453 -1.8421 -0.1181 51810TIP3 H226330 1.874 7.871 5.710 0.3402 0.2855 0.2599 51811TIP3 OH226331 4.115 0.664 13.756 0.2638 0.3166 0.3513 51811TIP3 H126332 4.099 0.753 13.724 -0.6440 0.2900 0.7122 51811TIP3 H226333 4.041 0.613 13.725 0.8155 -0.3433 0.0833 51812TIP3 OH226334 4.586 4.072 13.141 -0.2382 -0.6109 -0.2114 51812TIP3 H126335 4.533 3.995 13.160 -1.0872 0.4347 2.0265 51812TIP3 H226336 4.626 4.095 13.225 0.5899 0.9621 -0.9841 51813TIP3 OH226337 6.252 10.352 11.939 0.4587 0.0157 -0.6741 51813TIP3 H126338 6.286 10.322 12.024 0.6443 0.1426 -0.7013 51813TIP3 H226339 6.268 10.447 11.940 0.9423 -0.0602 -1.0713 51814TIP3 OH226340 3.883 4.055 1.626 0.0414 0.2057 0.2271 51814TIP3 H126341 3.960 4.007 1.595 -0.7456 -0.1617 -1.2663 51814TIP3 H226342 3.838 3.992 1.683 -0.3591 -0.4305 -0.7655 51815TIP3 OH226343 6.063 3.637 9.742 -0.0257 -0.8753 0.3162 51815TIP3 H126344 6.092 3.565 9.798 -2.0160 -1.6364 0.4354 51815TIP3 H226345 6.049 3.596 9.656 1.5796 -0.0177 -0.3976 51816TIP3 OH226346 4.081 11.328 2.213 -0.3805 0.5408 -0.3525 51816TIP3 H126347 4.134 11.403 2.239 -1.5312 2.6081 -3.3946 51816TIP3 H226348 4.071 11.276 2.293 1.3398 3.0612 1.6423 51817TIP3 OH226349 10.537 4.131 0.531 0.1868 -0.8737 0.2322 51817TIP3 H126350 10.574 4.092 0.452 -0.6228 -1.1386 -0.0260 51817TIP3 H226351 10.588 4.093 0.603 1.6780 0.2186 -0.2050 51818TIP3 OH226352 3.629 6.576 5.042 -0.0279 -0.3800 0.0535 51818TIP3 H126353 3.648 6.645 4.979 -0.9101 -0.9648 -0.9043 51818TIP3 H226354 3.547 6.603 5.083 1.2207 0.6653 1.9811 51819TIP3 OH226355 11.210 6.649 9.546 -0.3877 0.0718 0.4359 51819TIP3 H126356 11.254 6.721 9.501 -0.5663 0.3682 0.7327 51819TIP3 H226357 11.162 6.691 9.617 0.1540 -0.4215 1.1143 51820TIP3 OH226358 5.906 9.731 15.414 0.0630 -0.0059 -0.2730 51820TIP3 H126359 5.899 9.635 15.417 0.2918 -0.1788 -2.8739 51820TIP3 H226360 5.999 9.749 15.420 -0.0119 0.1089 0.6861 51821TIP3 OH226361 0.039 1.831 4.099 0.0621 -0.4596 -0.5339 51821TIP3 H126362 0.126 1.864 4.120 -0.7863 0.3108 2.2389 51821TIP3 H226363 0.037 1.743 4.137 -0.9288 0.2610 1.2035 51822TIP3 OH226364 4.802 3.586 14.106 0.2789 0.0099 0.1253 51822TIP3 H126365 4.866 3.651 14.134 2.7612 -2.5758 0.9216 51822TIP3 H226366 4.775 3.543 14.187 -1.2558 -0.0751 -0.3932 51823TIP3 OH226367 1.498 2.163 4.080 0.2066 0.6558 -0.3850 51823TIP3 H126368 1.510 2.086 4.135 -0.9686 0.2875 -0.5984 51823TIP3 H226369 1.455 2.227 4.136 -1.5994 0.0465 -0.9930 51824TIP3 OH226370 2.127 4.381 14.761 0.2985 0.6475 -0.4640 51824TIP3 H126371 2.085 4.325 14.826 1.7525 1.8219 1.6341 51824TIP3 H226372 2.055 4.427 14.717 -0.8745 -2.2316 -1.7710 51825TIP3 OH226373 4.677 7.425 13.402 0.0746 -0.4599 0.1509 51825TIP3 H126374 4.586 7.452 13.397 0.0431 -0.3025 1.3225 51825TIP3 H226375 4.691 7.373 13.323 -0.6942 0.4738 -0.6245 51826TIP3 OH226376 0.158 10.213 10.720 0.2026 1.0372 0.1643 51826TIP3 H126377 0.124 10.180 10.637 1.5545 -1.7549 0.6056 51826TIP3 H226378 0.081 10.222 10.776 -0.2919 -1.4013 -0.0429 51827TIP3 OH226379 3.905 10.589 4.044 -0.0309 0.4452 0.8097 51827TIP3 H126380 4.000 10.585 4.030 0.0133 -1.5167 1.4293 51827TIP3 H226381 3.894 10.658 4.109 0.7687 1.9766 -0.6037 51828TIP3 OH226382 4.262 5.341 4.810 -0.3133 0.2255 -0.3879 51828TIP3 H126383 4.205 5.363 4.737 -0.2752 0.9126 -0.2185 51828TIP3 H226384 4.222 5.383 4.886 1.0041 1.7479 -0.4568 51829TIP3 OH226385 1.089 5.725 9.659 -0.4894 0.1554 -0.6459 51829TIP3 H126386 1.032 5.670 9.713 -0.9634 -0.1915 -1.4826 51829TIP3 H226387 1.074 5.814 9.691 -1.8126 0.1240 -1.1062 51830TIP3 OH226388 3.102 10.623 10.085 -0.0533 -0.2423 -0.5732 51830TIP3 H126389 3.090 10.551 10.147 -0.1244 -0.5790 -0.9779 51830TIP3 H226390 3.157 10.587 10.016 1.4108 0.5983 0.0872 51831TIP3 OH226391 1.911 8.953 5.462 -0.2540 0.6924 -0.1565 51831TIP3 H126392 1.867 9.024 5.416 -2.1522 -0.8764 -0.9447 51831TIP3 H226393 1.867 8.949 5.548 -2.1404 -1.1765 -1.1156 51832TIP3 OH226394 5.315 1.769 8.853 0.2596 0.1454 -0.5121 51832TIP3 H126395 5.256 1.707 8.896 -1.3127 0.1957 -2.4359 51832TIP3 H226396 5.308 1.747 8.760 1.0064 2.0890 -1.0638 51833TIP3 OH226397 3.185 10.891 14.233 -0.0127 0.0541 -0.0145 51833TIP3 H126398 3.259 10.832 14.223 -0.2649 -0.1800 -0.5360 51833TIP3 H226399 3.187 10.917 14.325 0.6964 0.0298 -0.0212 51834TIP3 OH226400 1.316 8.589 4.488 -0.0677 -0.5801 0.4072 51834TIP3 H126401 1.256 8.637 4.430 -0.7208 0.4035 1.8408 51834TIP3 H226402 1.403 8.608 4.453 -0.3528 1.1667 0.5518 51835TIP3 OH226403 10.987 2.576 4.054 -0.3281 -0.1841 -0.2010 51835TIP3 H126404 10.928 2.632 4.105 0.8847 -0.3952 1.5132 51835TIP3 H226405 11.037 2.636 4.000 -1.3085 0.0854 -0.8344 51836TIP3 OH226406 7.861 11.713 13.991 0.8933 -0.7373 0.2327 51836TIP3 H126407 7.787 11.677 14.040 0.5531 -0.6288 -0.2056 51836TIP3 H226408 7.830 11.721 13.901 1.8196 -1.8348 -0.2108 51837TIP3 OH226409 11.272 3.934 10.723 -0.1419 0.1911 0.8446 51837TIP3 H126410 11.225 3.929 10.806 -0.0749 -0.7274 0.8370 51837TIP3 H226411 11.215 3.985 10.666 -2.2738 -2.7827 0.1155 51838TIP3 OH226412 0.116 8.271 0.387 -0.6793 -0.2579 0.3568 51838TIP3 H126413 0.188 8.324 0.352 0.2514 -1.2551 0.7326 51838TIP3 H226414 0.049 8.336 0.412 -0.3260 0.6186 -0.8838 51839TIP3 OH226415 1.174 1.649 5.648 -0.6306 0.3388 -0.0041 51839TIP3 H126416 1.238 1.625 5.715 0.2735 -0.9680 -1.2839 51839TIP3 H226417 1.093 1.665 5.697 -0.3050 -1.7309 1.3150 51840TIP3 OH226418 11.819 6.755 6.385 0.4516 0.1734 0.2825 51840TIP3 H126419 11.825 6.806 6.304 -1.7870 -0.1903 -0.1764 51840TIP3 H226420 11.906 6.716 6.395 1.1736 1.2821 -1.2204 51841TIP3 OH226421 3.250 6.508 12.472 0.1497 0.0791 -0.3357 51841TIP3 H126422 3.266 6.563 12.395 -0.8556 1.3279 0.2954 51841TIP3 H226423 3.202 6.432 12.439 -1.6551 1.3455 -0.7727 51842TIP3 OH226424 1.932 2.620 0.379 0.0343 0.5572 -0.2578 51842TIP3 H126425 1.958 2.555 0.444 -0.0795 2.2550 1.5880 51842TIP3 H226426 1.958 2.582 0.295 2.7357 -0.5618 0.9693 51843TIP3 OH226427 9.100 8.984 10.415 0.0879 -0.1159 -0.1626 51843TIP3 H126428 9.143 9.059 10.375 -0.7963 0.8921 0.7224 51843TIP3 H226429 9.034 8.956 10.352 0.8539 -0.5839 -0.7748 51844TIP3 OH226430 2.747 0.721 2.505 -0.2889 0.1616 -0.2635 51844TIP3 H126431 2.813 0.655 2.527 -0.8837 -0.1445 0.6313 51844TIP3 H226432 2.728 0.765 2.587 -1.9277 -0.4185 -0.2934 51845TIP3 OH226433 11.230 5.767 12.986 -0.1505 -0.2081 0.4685 51845TIP3 H126434 11.196 5.680 13.006 1.4331 -0.5661 1.7558 51845TIP3 H226435 11.272 5.758 12.901 -0.7044 -0.4881 0.2232 51846TIP3 OH226436 12.001 3.252 5.266 -0.0663 0.7315 0.0758 51846TIP3 H126437 11.978 3.322 5.206 -1.1659 0.7059 0.4548 51846TIP3 H226438 12.090 3.227 5.241 0.6019 2.6837 0.3535 51847TIP3 OH226439 8.973 8.952 3.778 -0.0255 -0.3002 0.3451 51847TIP3 H126440 8.912 8.920 3.844 -0.9204 -0.8580 -0.7268 51847TIP3 H226441 9.001 9.038 3.811 -2.7767 0.7975 0.0327 51848TIP3 OH226442 11.825 5.077 13.133 0.3091 -0.1311 1.3088 51848TIP3 H126443 11.894 5.141 13.149 1.1663 -1.0198 1.2447 51848TIP3 H226444 11.837 5.011 13.200 -0.2243 -0.5075 1.0403 51849TIP3 OH226445 1.305 4.975 1.215 0.1310 -0.3614 0.1141 51849TIP3 H126446 1.367 5.046 1.197 0.1428 -0.1714 0.8677 51849TIP3 H226447 1.290 4.980 1.310 0.1506 -1.3760 0.1847 51850TIP3 OH226448 0.780 3.418 6.623 -0.0046 -0.3437 -0.2225 51850TIP3 H126449 0.835 3.350 6.662 0.1908 -0.3607 -0.5233 51850TIP3 H226450 0.842 3.477 6.579 -0.1292 0.3289 0.4929 51851TIP3 OH226451 10.340 9.511 4.493 -0.1775 0.9269 0.2773 51851TIP3 H126452 10.320 9.465 4.412 0.4895 -0.5262 0.9054 51851TIP3 H226453 10.382 9.593 4.464 1.0244 -0.0430 -0.8425 51852TIP3 OH226454 2.000 1.517 5.194 -0.1245 -0.2106 -0.2941 51852TIP3 H126455 1.986 1.445 5.132 0.0843 -0.5169 0.0089 51852TIP3 H226456 2.065 1.573 5.151 1.4535 -1.4025 0.4223 51853TIP3 OH226457 4.753 12.015 0.808 0.1493 0.7072 -0.4235 51853TIP3 H126458 4.800 12.073 0.747 -0.7161 0.4151 -1.4021 51853TIP3 H226459 4.786 12.039 0.894 0.2162 2.2876 -0.8493 51854TIP3 OH226460 5.970 11.264 11.976 0.6149 -0.0388 0.0284 51854TIP3 H126461 5.949 11.175 12.004 -0.0966 -0.5058 -1.8097 51854TIP3 H226462 6.042 11.291 12.032 2.0599 -2.4633 -0.5261 51855TIP3 OH226463 11.348 8.999 10.342 -0.3447 -0.2042 0.1430 51855TIP3 H126464 11.375 9.055 10.269 1.8404 0.0751 1.1168 51855TIP3 H226465 11.345 9.057 10.418 -0.3746 -0.9362 0.7175 51856TIP3 OH226466 5.223 4.777 12.863 0.0690 0.0828 -0.2497 51856TIP3 H126467 5.215 4.729 12.781 -1.1667 0.4622 -0.3822 51856TIP3 H226468 5.192 4.716 12.930 1.0575 -0.2194 -0.0639 51857TIP3 OH226469 9.672 11.644 12.646 -0.2072 0.3625 0.0977 51857TIP3 H126470 9.766 11.625 12.651 -0.6917 -2.3377 0.1543 51857TIP3 H226471 9.662 11.694 12.565 1.2882 0.8872 0.2047 51858TIP3 OH226472 11.740 3.218 11.183 -0.5013 0.0245 -0.1480 51858TIP3 H126473 11.794 3.208 11.104 -0.6677 0.2890 -0.2955 51858TIP3 H226474 11.658 3.175 11.161 -0.4652 -0.0995 -0.0363 51859TIP3 OH226475 3.926 1.054 0.615 0.1375 -0.2306 0.2279 51859TIP3 H126476 3.869 1.105 0.557 0.6840 0.1563 0.0236 51859TIP3 H226477 3.866 0.998 0.665 -0.7194 1.9347 1.8123 51860TIP3 OH226478 8.433 1.983 3.071 -0.2498 0.8710 0.0092 51860TIP3 H126479 8.421 2.037 3.148 -0.7621 -0.7293 1.1008 51860TIP3 H226480 8.382 1.904 3.088 0.6415 -0.0786 -1.4083 51861TIP3 OH226481 12.027 2.214 10.526 0.1047 0.3098 -0.5872 51861TIP3 H126482 12.122 2.217 10.516 0.5593 2.5183 2.8898 51861TIP3 H226483 12.010 2.127 10.563 0.8746 0.2347 -0.3986 51862TIP3 OH226484 6.130 0.296 0.191 -0.5177 0.2883 -0.8577 51862TIP3 H126485 6.180 0.243 0.128 -0.7510 0.6371 -1.3423 51862TIP3 H226486 6.071 0.347 0.137 -2.4307 -1.1422 -0.2120 51863TIP3 OH226487 6.174 5.235 14.987 0.0317 0.2266 0.3373 51863TIP3 H126488 6.268 5.227 15.006 -0.1370 -0.0009 1.1066 51863TIP3 H226489 6.140 5.294 15.054 -0.6084 -0.7393 0.8986 51864TIP3 OH226490 11.377 6.176 9.980 -0.2163 0.0770 -0.1323 51864TIP3 H126491 11.326 6.120 9.921 0.6784 -0.5025 -0.3738 51864TIP3 H226492 11.344 6.156 10.067 0.0449 -0.7859 -0.2200 51865TIP3 OH226493 10.367 6.955 10.406 -0.3357 -0.1009 0.1108 51865TIP3 H126494 10.410 7.014 10.344 -3.2684 1.2195 -0.8743 51865TIP3 H226495 10.408 6.870 10.391 2.4065 1.1515 -0.1092 51866TIP3 OH226496 7.976 4.031 11.806 0.4095 -1.1298 0.3085 51866TIP3 H126497 8.056 3.981 11.790 0.7810 -1.2792 2.3318 51866TIP3 H226498 7.946 4.001 11.892 -0.8339 0.2074 0.3759 51867TIP3 OH226499 5.935 3.502 0.441 0.3602 -0.6424 0.0456 51867TIP3 H126500 5.849 3.475 0.474 0.3054 0.3569 0.7753 51867TIP3 H226501 5.944 3.457 0.357 -0.2995 -1.8087 0.5738 51868TIP3 OH226502 8.274 0.022 15.119 0.0837 0.4699 0.0877 51868TIP3 H126503 8.199 0.071 15.151 0.9420 1.2093 1.0198 51868TIP3 H226504 8.259 0.015 15.025 -1.3337 0.2598 0.3059 51869TIP3 OH226505 4.333 10.207 14.882 0.0877 -0.1534 0.2280 51869TIP3 H126506 4.399 10.185 14.816 1.4010 -0.1986 1.5083 51869TIP3 H226507 4.263 10.250 14.833 0.6911 -0.8391 -1.2849 51870TIP3 OH226508 8.729 5.065 4.063 0.1626 0.0314 -0.2157 51870TIP3 H126509 8.801 5.030 4.115 0.5513 0.3336 -0.5402 51870TIP3 H226510 8.703 5.145 4.108 1.9177 1.4721 -1.5871 51871TIP3 OH226511 1.551 1.389 3.210 0.1233 -0.1696 -0.1898 51871TIP3 H126512 1.601 1.464 3.242 0.6790 -0.5478 -0.1704 51871TIP3 H226513 1.473 1.428 3.171 -0.2064 0.3442 0.9412 51872TIP3 OH226514 1.442 12.039 14.843 -0.4235 -0.2745 0.2420 51872TIP3 H126515 1.404 12.109 14.897 -1.9138 -0.4945 -0.4981 51872TIP3 H226516 1.518 12.009 14.894 -0.8939 0.5597 1.4874 51873TIP3 OH226517 0.681 7.348 12.084 0.3715 -0.5610 0.0873 51873TIP3 H126518 0.587 7.330 12.087 0.4586 -1.1091 -0.2544 51873TIP3 H226519 0.719 7.267 12.050 1.1140 -0.9136 1.6686 51874TIP3 OH226520 11.417 9.024 3.870 0.1512 0.2989 0.4934 51874TIP3 H126521 11.363 8.988 3.800 -1.3424 0.6429 1.4358 51874TIP3 H226522 11.477 9.084 3.825 0.7259 -1.1427 -0.7321 51875TIP3 OH226523 9.842 2.796 13.040 -0.3985 -0.2422 0.0811 51875TIP3 H126524 9.875 2.723 12.989 1.0318 0.7494 -0.4786 51875TIP3 H226525 9.844 2.766 13.131 0.8043 -0.6678 -0.0766 51876TIP3 OH226526 9.982 8.599 0.813 -0.1700 0.1911 -0.1741 51876TIP3 H126527 10.021 8.572 0.730 -0.3935 1.3376 -0.6678 51876TIP3 H226528 9.892 8.567 0.809 -0.1528 0.1618 -0.3335 51877TIP3 OH226529 9.353 6.974 10.557 0.4611 -0.1584 0.0342 51877TIP3 H126530 9.324 7.051 10.507 0.2066 -0.6420 -0.5832 51877TIP3 H226531 9.426 6.939 10.506 -2.7058 -3.4293 -2.7523 51878TIP3 OH226532 9.289 0.106 0.230 0.2562 0.3185 -0.1589 51878TIP3 H126533 9.340 0.171 0.278 -0.1149 0.1821 0.4269 51878TIP3 H226534 9.224 0.075 0.293 -1.0858 1.0780 -1.1074 51879TIP3 OH226535 10.979 7.752 12.697 0.2990 0.3892 0.0343 51879TIP3 H126536 10.958 7.844 12.708 1.7616 0.7255 0.1910 51879TIP3 H226537 11.067 7.752 12.660 0.6273 -0.9615 0.7690 51880TIP3 OH226538 6.254 2.648 15.443 0.3777 -0.0129 0.0997 51880TIP3 H126539 6.308 2.637 15.365 0.9986 -2.2715 0.7644 51880TIP3 H226540 6.316 2.670 0.051 -0.0663 1.1081 0.1662 51881TIP3 OH226541 3.333 2.513 14.262 0.1294 0.5977 0.0337 51881TIP3 H126542 3.301 2.423 14.261 1.0873 0.2018 1.4839 51881TIP3 H226543 3.412 2.511 14.208 1.9708 -0.2397 2.5666 51882TIP3 OH226544 1.017 12.042 4.122 -0.1038 -0.2824 0.5424 51882TIP3 H126545 0.990 12.039 4.214 0.0244 -0.8253 0.5669 51882TIP3 H226546 1.011 0.011 4.098 -0.4632 -0.1843 0.9992 51883TIP3 OH226547 7.332 8.856 13.122 0.0543 0.7754 0.9590 51883TIP3 H126548 7.245 8.830 13.091 0.5078 0.0848 0.2068 51883TIP3 H226549 7.332 8.951 13.115 0.2889 0.6676 -1.7459 51884TIP3 OH226550 9.112 2.312 3.522 0.3262 -0.2612 -0.1888 51884TIP3 H126551 9.175 2.239 3.526 2.1665 1.2342 -0.5964 51884TIP3 H226552 9.090 2.329 3.614 3.6742 1.6913 0.4357 51885TIP3 OH226553 8.746 1.692 1.059 -0.4765 0.3225 0.4701 51885TIP3 H126554 8.823 1.692 1.002 1.2992 3.6841 2.4984 51885TIP3 H226555 8.779 1.664 1.144 -1.8870 0.3320 1.0550 51886TIP3 OH226556 3.382 9.861 5.241 0.1347 -0.1872 -0.2019 51886TIP3 H126557 3.368 9.934 5.182 1.0127 0.5039 0.4150 51886TIP3 H226558 3.373 9.783 5.186 -0.1146 0.4024 -1.0093 51887TIP3 OH226559 11.449 6.787 1.927 0.6207 -1.1622 0.0609 51887TIP3 H126560 11.392 6.863 1.911 0.8401 -0.5083 2.1140 51887TIP3 H226561 11.516 6.793 1.859 0.9508 0.8362 0.4974 51888TIP3 OH226562 4.322 10.969 1.297 -0.4695 -0.0443 0.0287 51888TIP3 H126563 4.296 10.905 1.363 -1.2177 0.0288 -0.1810 51888TIP3 H226564 4.334 11.051 1.345 1.4933 -0.5461 0.4618 51889TIP3 OH226565 10.657 3.292 4.714 0.2092 -0.0868 0.5389 51889TIP3 H126566 10.619 3.308 4.800 0.5016 -0.3184 0.7124 51889TIP3 H226567 10.704 3.373 4.692 -1.7695 0.8653 -0.4260 51890TIP3 OH226568 10.350 9.834 13.358 -0.4952 -0.2051 -0.2791 51890TIP3 H126569 10.426 9.863 13.408 -0.5730 -0.0473 -0.2519 51890TIP3 H226570 10.279 9.892 13.385 0.0538 1.6073 -2.4415 51891TIP3 OH226571 4.447 11.422 11.878 0.8157 -0.2907 0.3443 51891TIP3 H126572 4.440 11.486 11.807 -1.0598 0.6260 1.2789 51891TIP3 H226573 4.372 11.364 11.865 0.0569 0.2873 1.9154 51892TIP3 OH226574 8.622 10.332 5.497 0.2074 -0.6554 1.1368 51892TIP3 H126575 8.531 10.348 5.473 0.9773 1.7067 -0.4834 51892TIP3 H226576 8.617 10.299 5.587 -2.2132 -0.2183 1.2241 51893TIP3 OH226577 5.931 3.271 11.392 0.5262 0.2972 -0.0329 51893TIP3 H126578 5.889 3.191 11.358 -0.2310 1.1704 -1.2396 51893TIP3 H226579 5.950 3.251 11.483 -0.4562 -0.9563 -0.0708 51894TIP3 OH226580 1.050 6.585 2.262 0.1989 -0.0244 -0.5371 51894TIP3 H126581 1.029 6.677 2.276 0.7094 0.1120 -0.6547 51894TIP3 H226582 0.996 6.538 2.326 -0.0974 0.3532 -0.5114 51895TIP3 OH226583 11.025 11.984 14.911 -0.3978 -0.5468 -0.3980 51895TIP3 H126584 11.106 11.997 14.862 -0.9808 1.1423 -0.9846 51895TIP3 H226585 10.972 11.928 14.855 -1.7931 2.8278 -2.7386 51896TIP3 OH226586 9.045 11.597 9.996 -0.0333 -0.2722 0.3849 51896TIP3 H126587 9.034 11.556 10.081 -1.2766 -0.5537 0.1102 51896TIP3 H226588 9.011 11.533 9.934 0.2581 0.1925 -0.2635 51897TIP3 OH226589 2.827 0.109 11.422 0.3629 0.2681 -0.5645 51897TIP3 H126590 2.871 0.075 11.344 -0.1191 0.7661 -1.0637 51897TIP3 H226591 2.749 0.055 11.431 0.4311 0.1953 -0.4140 51898TIP3 OH226592 5.493 1.881 10.236 -0.2575 -0.3285 -0.2610 51898TIP3 H126593 5.548 1.921 10.304 0.9211 0.8858 -1.8467 51898TIP3 H226594 5.411 1.929 10.240 -0.2747 -0.4069 0.4295 51899TIP3 OH226595 5.445 7.785 6.026 0.4965 0.4417 -0.5387 51899TIP3 H126596 5.484 7.855 6.079 0.7709 -0.0212 -0.1219 51899TIP3 H226597 5.507 7.712 6.033 0.8073 0.5349 -1.9251 51900TIP3 OH226598 7.022 10.833 9.099 -0.0236 -0.5443 -0.1117 51900TIP3 H126599 7.031 10.922 9.135 1.8214 -0.2996 -1.0618 51900TIP3 H226600 6.944 10.837 9.044 1.8173 1.5063 -2.8116 51901TIP3 OH226601 0.445 6.192 4.800 0.5387 -0.2558 -0.0848 51901TIP3 H126602 0.429 6.110 4.847 -0.7149 -0.6065 -1.0632 51901TIP3 H226603 0.368 6.246 4.817 1.4527 0.8490 0.7404 51902TIP3 OH226604 1.703 10.652 5.049 0.1948 -0.2699 -0.4019 51902TIP3 H126605 1.781 10.706 5.064 -0.6437 0.7546 0.4426 51902TIP3 H226606 1.733 10.562 5.066 1.3432 0.0298 -0.7315 51903TIP3 OH226607 5.949 4.493 13.289 0.0354 -0.2197 -0.1197 51903TIP3 H126608 5.889 4.513 13.360 2.2280 -3.8053 3.1286 51903TIP3 H226609 5.934 4.400 13.271 0.1814 0.3400 -3.9126 51904TIP3 OH226610 10.093 11.232 14.943 -0.4918 0.5173 -0.3081 51904TIP3 H126611 10.066 11.242 14.852 0.9926 -0.0503 -0.8480 51904TIP3 H226612 10.114 11.321 14.972 -1.0890 0.7146 -0.4611 51905TIP3 OH226613 9.299 10.317 14.076 -0.0731 0.9264 -0.3953 51905TIP3 H126614 9.210 10.328 14.041 -1.2780 -0.0959 2.0622 51905TIP3 H226615 9.320 10.402 14.115 -0.8299 0.6372 0.7024 51906TIP3 OH226616 8.346 1.055 12.429 0.1143 -0.4076 0.1147 51906TIP3 H126617 8.252 1.040 12.438 -0.7318 3.9095 0.6024 51906TIP3 H226618 8.358 1.072 12.336 0.3649 -0.5092 0.1289 51907TIP3 OH226619 5.809 7.803 13.405 -0.6620 -0.2969 -0.1205 51907TIP3 H126620 5.732 7.819 13.351 0.2597 2.1191 -0.8746 51907TIP3 H226621 5.880 7.790 13.341 0.2727 1.7070 0.4197 51908TIP3 OH226622 4.281 9.110 3.735 0.3410 0.0562 -0.2072 51908TIP3 H126623 4.189 9.119 3.709 -0.2450 0.0633 1.7113 51908TIP3 H226624 4.321 9.193 3.711 -1.2443 1.8847 2.8262 51909TIP3 OH226625 2.107 2.833 2.032 0.0546 0.2851 0.4024 51909TIP3 H126626 2.078 2.910 2.081 0.5288 0.9602 -0.3399 51909TIP3 H226627 2.133 2.770 2.099 -0.5204 0.6986 1.0284 51910TIP3 OH226628 4.750 0.562 11.942 -0.0317 0.3766 -0.1386 51910TIP3 H126629 4.792 0.532 12.023 -1.4013 -1.0784 0.0730 51910TIP3 H226630 4.657 0.563 11.962 -0.4051 -0.1636 -1.7329 51911TIP3 OH226631 6.188 2.513 14.174 -0.7724 0.1955 0.5676 51911TIP3 H126632 6.173 2.467 14.091 0.3667 -0.7077 0.8485 51911TIP3 H226633 6.108 2.499 14.224 -1.5004 0.8083 -0.3941 51912TIP3 OH226634 10.707 9.664 10.982 0.1013 0.4017 -0.1294 51912TIP3 H126635 10.679 9.723 10.911 0.6681 -0.7520 -1.3505 51912TIP3 H226636 10.629 9.613 11.003 0.4015 -0.5777 -1.2887 51913TIP3 OH226637 0.250 4.095 4.626 0.1182 0.5612 0.7481 51913TIP3 H126638 0.216 4.049 4.549 -0.7326 -1.4269 2.2330 51913TIP3 H226639 0.340 4.065 4.634 -0.1510 -0.1483 1.1791 51914TIP3 OH226640 6.561 10.273 1.350 -0.7024 0.0059 -0.2822 51914TIP3 H126641 6.596 10.188 1.376 -1.0502 -0.6599 -1.8930 51914TIP3 H226642 6.635 10.333 1.358 0.4496 -1.0790 -2.1876 51915TIP3 OH226643 8.550 6.495 13.241 0.1956 0.1300 -0.6797 51915TIP3 H126644 8.463 6.522 13.210 -0.4534 0.0633 1.0100 51915TIP3 H226645 8.574 6.422 13.184 -2.4191 -2.1877 1.0033 51916TIP3 OH226646 6.167 7.138 5.582 -0.2594 -0.2241 0.3598 51916TIP3 H126647 6.096 7.122 5.644 -1.6509 2.0586 -0.5294 51916TIP3 H226648 6.191 7.229 5.595 0.6846 -0.2178 -1.1887 51917TIP3 OH226649 2.613 7.834 5.409 0.1849 -0.2694 -0.5850 51917TIP3 H126650 2.591 7.823 5.316 1.2008 0.0033 -0.8791 51917TIP3 H226651 2.627 7.928 5.419 -0.3125 -0.2469 -0.0515 51918TIP3 OH226652 7.075 7.696 5.319 -0.1482 -0.2693 -0.5637 51918TIP3 H126653 7.153 7.645 5.339 -0.4784 -0.2869 0.8456 51918TIP3 H226654 7.003 7.632 5.323 -0.5083 0.1815 0.7303 51919TIP3 OH226655 8.110 10.615 5.695 0.1214 -0.0919 -0.2184 51919TIP3 H126656 8.097 10.707 5.719 -0.7162 0.1550 -1.5405 51919TIP3 H226657 8.151 10.576 5.773 1.1910 1.5460 0.0995 51920TIP3 OH226658 0.290 4.021 0.656 0.4022 0.4924 0.9852 51920TIP3 H126659 0.197 4.011 0.672 0.3709 0.2960 0.6906 51920TIP3 H226660 0.308 3.964 0.581 0.8394 0.1817 1.3113 51921TIP3 OH226661 2.154 2.309 1.178 -0.2716 0.3098 -0.2018 51921TIP3 H126662 2.059 2.316 1.188 -0.8088 -4.6080 0.8714 51921TIP3 H226663 2.166 2.238 1.115 2.6836 0.3428 0.1902 51922TIP3 OH226664 6.923 1.867 4.070 -0.3957 0.7420 0.2783 51922TIP3 H126665 6.915 1.841 3.978 2.3466 -0.2692 0.2359 51922TIP3 H226666 6.837 1.848 4.108 -1.0811 -0.3941 -1.7084 51923TIP3 OH226667 0.190 5.399 0.600 -0.0094 -0.9700 0.0202 51923TIP3 H126668 0.191 5.495 0.601 -0.0721 -0.9675 0.9712 51923TIP3 H226669 0.279 5.375 0.575 -0.2535 -0.6797 -1.2190 51924TIP3 OH226670 4.655 4.519 12.737 0.2024 0.4463 0.2086 51924TIP3 H126671 4.580 4.552 12.787 -1.0063 -0.9857 -0.5768 51924TIP3 H226672 4.620 4.499 12.651 1.5680 0.0090 -0.2797 51925TIP3 OH226673 1.651 6.098 4.761 -0.3370 -0.4943 0.0884 51925TIP3 H126674 1.659 6.056 4.846 -1.6970 -1.5367 -0.2790 51925TIP3 H226675 1.681 6.032 4.698 -1.5719 -0.5889 -0.4211 51926TIP3 OH226676 6.715 7.760 2.572 0.2180 -0.2233 0.4168 51926TIP3 H126677 6.717 7.682 2.627 -0.6265 -0.7641 -0.2772 51926TIP3 H226678 6.756 7.828 2.625 -4.4548 0.5255 3.6839 51927TIP3 OH226679 8.467 8.331 11.508 0.1663 0.1612 -0.0069 51927TIP3 H126680 8.470 8.235 11.503 1.0025 0.2331 -1.4027 51927TIP3 H226681 8.470 8.360 11.417 -0.4807 1.5174 0.3827 51928TIP3 OH226682 0.301 9.588 15.242 -0.2306 0.4782 -0.1067 51928TIP3 H126683 0.374 9.527 15.252 -0.6784 0.2006 2.0501 51928TIP3 H226684 0.339 9.667 15.205 0.9112 -0.1205 -0.2393 51929TIP3 OH226685 7.307 11.640 5.126 0.1736 0.0240 -0.0817 51929TIP3 H126686 7.365 11.619 5.198 -0.0019 0.2391 0.1245 51929TIP3 H226687 7.363 11.639 5.048 1.2649 3.6206 0.4692 51930TIP3 OH226688 11.865 6.640 13.363 -0.4799 -0.2286 -0.4565 51930TIP3 H126689 11.827 6.559 13.396 -0.9487 0.6876 1.3851 51930TIP3 H226690 11.955 6.640 13.396 -0.0450 -0.5883 -1.5765 51931TIP3 OH226691 6.731 4.675 3.137 -0.2529 -0.0498 0.0844 51931TIP3 H126692 6.772 4.721 3.210 0.4059 -1.0707 0.3852 51931TIP3 H226693 6.693 4.744 3.083 1.5683 0.9345 -0.0274 51932TIP3 OH226694 2.862 7.459 11.606 -0.1531 -0.1548 0.2326 51932TIP3 H126695 2.831 7.505 11.684 -0.2996 -0.2720 0.2445 51932TIP3 H226696 2.799 7.389 11.593 -0.7074 0.4767 -0.5894 51933TIP3 OH226697 11.947 8.219 10.711 -0.6477 -0.1460 0.4281 51933TIP3 H126698 12.025 8.256 10.752 -0.7506 -0.8295 1.2511 51933TIP3 H226699 11.949 8.126 10.734 -2.6230 0.1276 2.0150 51934TIP3 OH226700 2.934 2.051 9.803 -0.0447 -0.3082 -0.3360 51934TIP3 H126701 3.008 2.059 9.743 -0.0662 -0.2043 -0.3487 51934TIP3 H226702 2.900 1.963 9.787 -0.1803 -0.2048 -0.6251 51935TIP3 OH226703 5.778 11.137 10.025 0.4302 -0.2764 -0.5686 51935TIP3 H126704 5.809 11.107 10.111 1.5664 -0.0505 -0.8820 51935TIP3 H226705 5.701 11.191 10.045 1.9424 1.6269 0.5455 51936TIP3 OH226706 0.792 6.262 3.286 0.1090 -0.1052 -0.1920 51936TIP3 H126707 0.795 6.211 3.367 1.3952 1.8622 1.0859 51936TIP3 H226708 0.729 6.216 3.231 -1.6245 -0.9476 2.3242 51937TIP3 OH226709 2.978 11.536 0.766 0.8816 0.5600 0.0619 51937TIP3 H126710 2.966 11.597 0.839 0.6961 0.6479 -0.0404 51937TIP3 H226711 2.921 11.571 0.696 -0.4250 -0.5673 0.5136 51938TIP3 OH226712 7.861 0.208 0.505 -0.2718 0.3520 0.0256 51938TIP3 H126713 7.874 0.121 0.543 0.7141 -0.2043 -1.5217 51938TIP3 H226714 7.888 0.269 0.575 -0.8568 -0.5633 1.0748 51939TIP3 OH226715 9.811 10.045 4.827 -0.3925 -0.2330 0.8678 51939TIP3 H126716 9.905 10.036 4.845 -0.1189 -1.3989 -0.9779 51939TIP3 H226717 9.782 10.113 4.889 1.3051 -1.0006 2.6187 51940TIP3 OH226718 3.266 11.955 14.539 -0.1755 -0.6445 0.0418 51940TIP3 H126719 3.332 11.914 14.597 0.4601 -0.1140 -0.2929 51940TIP3 H226720 3.280 11.913 14.454 -1.6414 -2.0061 0.4237 51941TIP3 OH226721 0.829 6.625 1.325 0.0435 -0.1934 0.0378 51941TIP3 H126722 0.735 6.633 1.341 -0.0647 -2.0501 0.6097 51941TIP3 H226723 0.870 6.646 1.408 0.0697 -0.3356 0.0613 51942TIP3 OH226724 8.927 10.182 15.326 -0.2382 -0.1283 -0.1702 51942TIP3 H126725 8.914 10.276 15.319 0.1353 0.0560 1.3818 51942TIP3 H226726 9.007 10.172 15.378 0.2896 -1.3038 -1.1499 51943TIP3 OH226727 7.953 9.052 15.323 -0.2237 -0.3325 0.3185 51943TIP3 H126728 7.886 9.002 15.277 -1.5940 1.5021 0.2512 51943TIP3 H226729 8.030 8.995 15.321 -1.1838 -1.6651 -1.3388 51944TIP3 OH226730 11.623 12.033 4.551 0.3632 0.5116 -0.5704 51944TIP3 H126731 11.557 11.985 4.501 -0.1008 1.5887 -1.0148 51944TIP3 H226732 11.695 12.046 4.489 0.6555 0.0545 -0.3312 51945TIP3 OH226733 7.113 8.515 2.939 -1.0179 0.2780 -0.1055 51945TIP3 H126734 7.056 8.489 3.011 -2.6652 1.3573 -0.9639 51945TIP3 H226735 7.162 8.590 2.972 -0.4475 -0.3367 0.4652 51946TIP3 OH226736 4.785 0.379 14.377 -0.3339 -0.2278 -0.1337 51946TIP3 H126737 4.829 0.426 14.449 1.7821 -0.4971 -1.1858 51946TIP3 H226738 4.699 0.420 14.372 1.1771 3.2659 -0.6281 51947TIP3 OH226739 3.110 8.942 9.868 -0.4278 -0.2500 -0.1209 51947TIP3 H126740 3.017 8.941 9.893 -0.2666 -0.2271 0.4889 51947TIP3 H226741 3.135 8.849 9.870 -0.8217 -0.4142 -1.7717 51948TIP3 OH226742 8.641 11.397 0.186 0.3433 0.3511 0.0557 51948TIP3 H126743 8.558 11.354 0.205 1.4594 -1.4940 0.9843 51948TIP3 H226744 8.619 11.461 0.118 -1.6026 -0.9426 -0.6333 51949TIP3 OH226745 9.215 10.512 3.415 0.0328 0.7675 0.1743 51949TIP3 H126746 9.237 10.419 3.426 -0.4222 0.8198 1.6404 51949TIP3 H226747 9.289 10.548 3.366 0.2104 -0.3601 -0.4272 51950TIP3 OH226748 7.699 9.488 5.395 -0.4516 -0.1686 -0.2054 51950TIP3 H126749 7.745 9.563 5.357 0.6404 0.3716 2.0580 51950TIP3 H226750 7.756 9.413 5.376 -0.7044 -0.1847 -0.9628 51951TIP3 OH226751 4.728 2.040 0.182 0.2768 0.3765 -0.3283 51951TIP3 H126752 4.809 2.060 0.136 0.9970 -1.4048 0.1042 51951TIP3 H226753 4.662 2.093 0.138 1.7164 2.1748 -0.4352 51952TIP3 OH226754 7.540 5.400 12.513 -0.1229 -0.5742 0.5805 51952TIP3 H126755 7.627 5.387 12.476 0.2645 -2.4543 1.9917 51952TIP3 H226756 7.486 5.426 12.439 1.5232 0.1712 -0.4158 51953TIP3 OH226757 10.586 10.672 0.835 -0.0342 -0.3169 -0.3842 51953TIP3 H126758 10.602 10.758 0.796 -1.6900 0.1637 -0.0752 51953TIP3 H226759 10.509 10.685 0.890 0.6038 -1.6477 0.8853 51954TIP3 OH226760 1.404 2.075 3.832 0.2671 -0.1300 0.0587 51954TIP3 H126761 1.409 2.110 3.921 -1.5035 -0.2316 0.2401 51954TIP3 H226762 1.315 2.040 3.825 0.0639 0.6615 -2.0394 51955TIP3 OH226763 2.777 10.745 0.849 -0.0700 0.0434 -0.3561 51955TIP3 H126764 2.725 10.673 0.884 -0.7816 0.1979 -1.0608 51955TIP3 H226765 2.785 10.807 0.921 -0.9979 0.0844 -0.2749 51956TIP3 OH226766 11.760 2.011 12.776 0.0271 -0.8140 0.1254 51956TIP3 H126767 11.809 1.951 12.832 0.9372 -0.0927 0.1138 51956TIP3 H226768 11.681 1.962 12.752 -0.4349 -1.1165 2.0928 51957TIP3 OH226769 6.905 2.542 8.902 0.4520 -0.0901 0.2305 51957TIP3 H126770 6.842 2.530 8.973 1.8793 -0.1239 1.5470 51957TIP3 H226771 6.918 2.453 8.867 0.3070 -0.1864 0.4169 51958TIP3 OH226772 6.834 10.813 2.704 0.6770 0.2357 0.2281 51958TIP3 H126773 6.770 10.744 2.686 1.2224 -0.1084 -0.4610 51958TIP3 H226774 6.855 10.848 2.617 0.0948 1.5674 0.5945 51959TIP3 OH226775 2.588 3.490 1.470 0.4266 0.1689 0.4660 51959TIP3 H126776 2.666 3.474 1.522 0.3500 0.5171 0.6874 51959TIP3 H226777 2.531 3.415 1.488 1.2091 -0.7358 -0.6608 51960TIP3 OH226778 0.195 8.761 0.841 0.2028 0.2881 -0.0865 51960TIP3 H126779 0.260 8.696 0.814 -0.2301 -0.2738 0.2164 51960TIP3 H226780 0.112 8.714 0.840 0.0342 0.5217 1.2020 51961TIP3 OH226781 7.100 1.764 0.081 0.1986 -0.0077 -0.4733 51961TIP3 H126782 7.014 1.722 0.074 0.2342 -0.2709 0.5197 51961TIP3 H226783 7.108 1.787 0.174 1.0288 0.3807 -0.6327 51962TIP3 OH226784 0.124 10.272 12.290 0.0557 0.7054 0.4433 51962TIP3 H126785 0.142 10.321 12.370 -0.7134 -0.9910 1.7097 51962TIP3 H226786 0.030 10.284 12.276 0.2461 1.2648 -0.4108 51963TIP3 OH226787 8.891 6.621 10.436 0.1489 0.5314 -0.6778 51963TIP3 H126788 8.882 6.620 10.531 1.2131 1.4448 -0.5521 51963TIP3 H226789 8.931 6.536 10.415 0.0525 0.3913 -0.3018 51964TIP3 OH226790 3.230 11.328 14.416 0.0514 -0.1866 -0.0987 51964TIP3 H126791 3.270 11.414 14.402 -1.9563 0.6878 -0.7608 51964TIP3 H226792 3.304 11.267 14.416 1.6790 1.6431 1.6768 51965TIP3 OH226793 7.586 2.354 4.333 0.1743 0.5508 -0.2117 51965TIP3 H126794 7.581 2.297 4.256 0.8409 1.3057 -0.8268 51965TIP3 H226795 7.637 2.303 4.396 -0.6301 -0.1966 -0.1405 51966TIP3 OH226796 5.622 4.492 11.456 0.4428 0.2442 0.1602 51966TIP3 H126797 5.603 4.478 11.549 1.2823 0.8761 0.4416 51966TIP3 H226798 5.570 4.568 11.432 -1.9194 -1.5161 -0.6337 51967TIP3 OH226799 8.222 4.312 10.884 -0.8722 0.4866 -0.2945 51967TIP3 H126800 8.142 4.346 10.924 -1.7715 -1.2001 -0.5469 51967TIP3 H226801 8.251 4.383 10.826 -1.4619 1.6171 0.7362 51968TIP3 OH226802 9.408 8.039 12.119 -0.3741 -0.3754 -0.3711 51968TIP3 H126803 9.388 8.132 12.107 0.0191 -0.3378 -0.7608 51968TIP3 H226804 9.334 8.005 12.169 0.7859 0.7806 2.3429 51969TIP3 OH226805 1.051 2.956 0.360 -0.0812 -0.2426 0.4712 51969TIP3 H126806 1.027 2.916 0.276 -1.1227 0.1499 0.5592 51969TIP3 H226807 1.141 2.985 0.348 -0.4777 0.5626 -0.8164 51970TIP3 OH226808 0.899 10.669 1.290 0.0521 0.0276 -0.1517 51970TIP3 H126809 0.869 10.729 1.222 0.5458 -0.3778 -0.7394 51970TIP3 H226810 0.982 10.706 1.320 -0.2968 0.3525 0.4329 51971TIP3 OH226811 10.187 10.822 2.933 0.5196 -0.2733 -0.2091 51971TIP3 H126812 10.263 10.806 2.877 1.1238 -0.0891 0.5440 51971TIP3 H226813 10.119 10.767 2.897 1.3558 -1.3644 -0.1757 51972TIP3 OH226814 11.171 0.910 13.482 -0.4488 -0.1111 0.0839 51972TIP3 H126815 11.085 0.930 13.519 -0.9411 0.7054 -1.4158 51972TIP3 H226816 11.232 0.966 13.530 -1.0061 0.5924 -0.0207 51973TIP3 OH226817 5.830 3.259 10.019 0.2645 0.5514 -0.0195 51973TIP3 H126818 5.841 3.170 10.054 1.0772 0.7496 0.2612 51973TIP3 H226819 5.876 3.257 9.935 -0.0946 0.5920 -0.2197 51974TIP3 OH226820 3.655 9.071 13.297 0.2021 0.2982 0.2459 51974TIP3 H126821 3.628 8.981 13.281 1.3466 0.1170 -0.8152 51974TIP3 H226822 3.682 9.072 13.389 0.3366 -0.4819 0.2207 51975TIP3 OH226823 6.473 5.832 11.079 -0.4662 0.1657 -0.7679 51975TIP3 H126824 6.415 5.771 11.033 1.4078 -1.4414 -1.1412 51975TIP3 H226825 6.527 5.776 11.135 -0.1565 1.7357 0.5932 51976TIP3 OH226826 0.942 9.300 2.780 0.4424 0.2872 0.6355 51976TIP3 H126827 0.893 9.255 2.849 -0.0950 -1.2125 -0.6531 51976TIP3 H226828 0.998 9.232 2.742 -1.4843 0.2063 -2.3767 51977TIP3 OH226829 8.800 0.310 4.159 -0.1682 -0.4183 0.3148 51977TIP3 H126830 8.742 0.301 4.084 -0.0412 -2.1619 0.3814 51977TIP3 H226831 8.887 0.291 4.125 -0.1526 -1.5822 0.9399 51978TIP3 OH226832 11.740 1.844 10.580 0.2047 -0.2269 0.2752 51978TIP3 H126833 11.742 1.899 10.502 0.6200 0.3748 0.6954 51978TIP3 H226834 11.725 1.905 10.652 0.8230 -0.6371 0.7675 51979TIP3 OH226835 2.728 6.843 12.456 0.7950 0.3771 -0.3415 51979TIP3 H126836 2.672 6.916 12.433 2.6627 1.9375 -0.2025 51979TIP3 H226837 2.694 6.811 12.540 -0.4394 0.6270 -0.7324 51980TIP3 OH226838 6.878 0.649 2.774 0.0874 0.0590 -0.4390 51980TIP3 H126839 6.905 0.708 2.703 -1.1381 2.3898 0.9117 51980TIP3 H226840 6.883 0.703 2.853 -1.8563 -1.4286 0.7940 51981TIP3 OH226841 11.149 5.443 10.122 0.5092 0.6972 0.0209 51981TIP3 H126842 11.198 5.422 10.043 -0.4933 1.1258 -0.7346 51981TIP3 H226843 11.216 5.451 10.190 1.1429 -3.1283 0.0516 51982TIP3 OH226844 6.648 5.987 3.913 0.0727 0.4711 0.1752 51982TIP3 H126845 6.709 5.955 3.847 0.7288 0.1901 0.9029 51982TIP3 H226846 6.605 5.908 3.946 -1.9035 0.7939 -1.4676 51983TIP3 OH226847 1.554 11.393 3.956 -0.2168 -0.6730 0.2708 51983TIP3 H126848 1.533 11.304 3.926 -1.2053 -1.1315 2.1890 51983TIP3 H226849 1.471 11.427 3.989 0.2176 0.8817 -0.1532 51984TIP3 OH226850 7.949 0.706 3.510 -0.8054 0.2712 -0.4526 51984TIP3 H126851 8.022 0.687 3.452 -2.6835 -1.0459 -2.5958 51984TIP3 H226852 7.925 0.621 3.547 -0.7754 0.8148 0.8869 51985TIP3 OH226853 8.581 9.775 11.889 0.0669 0.3266 0.2042 51985TIP3 H126854 8.582 9.712 11.817 0.5434 0.5270 0.0276 51985TIP3 H226855 8.649 9.744 11.949 1.0818 1.2613 -0.4181 51986TIP3 OH226856 11.190 9.094 2.550 0.4358 -0.4159 -0.0838 51986TIP3 H126857 11.201 9.188 2.569 2.1206 -0.7479 0.7737 51986TIP3 H226858 11.102 9.087 2.514 0.9324 1.7809 -1.9608 51987TIP3 OH226859 2.988 7.207 0.354 -0.7707 0.4115 0.0575 51987TIP3 H126860 3.055 7.159 0.403 -0.3804 0.6747 -0.2129 51987TIP3 H226861 2.909 7.200 0.408 -0.2645 0.9663 0.8895 51988TIP3 OH226862 4.649 1.982 14.282 -0.1005 0.6034 0.3144 51988TIP3 H126863 4.623 1.979 14.190 1.1526 -1.8166 -0.0200 51988TIP3 H226864 4.689 2.069 14.292 -1.7396 1.5789 -0.9386 51989TIP3 OH226865 3.813 7.093 12.797 0.0488 0.3179 0.2845 51989TIP3 H126866 3.722 7.066 12.791 0.2179 -1.1175 2.7584 51989TIP3 H226867 3.861 7.025 12.749 -0.0849 0.3601 0.0892 51990TIP3 OH226868 9.027 0.541 15.392 0.2426 0.1408 0.3136 51990TIP3 H126869 9.017 0.487 0.009 0.3044 0.3655 0.4785 51990TIP3 H226870 9.036 0.478 15.320 -0.4665 -0.0686 0.4011 51991TIP3 OH226871 11.323 8.965 1.377 -0.5113 0.1287 0.0256 51991TIP3 H126872 11.236 8.945 1.410 -0.8525 0.2876 -0.7516 51991TIP3 H226873 11.362 8.880 1.357 -0.4378 0.0518 0.4948 51992TIP3 OH226874 4.797 1.828 11.373 0.1545 -0.1524 0.4457 51992TIP3 H126875 4.775 1.913 11.413 1.1916 0.5473 -0.4263 51992TIP3 H226876 4.770 1.764 11.439 -0.8554 0.8276 1.0416 51993TIP3 OH226877 9.243 3.553 5.466 -0.0873 0.0709 -0.3599 51993TIP3 H126878 9.290 3.636 5.463 0.7596 -0.2498 1.8284 51993TIP3 H226879 9.310 3.487 5.447 -0.1421 -0.2443 0.4926 51994TIP3 OH226880 0.377 1.186 3.984 0.2127 0.0411 -0.7620 51994TIP3 H126881 0.370 1.131 3.906 0.1128 0.2803 -0.9228 51994TIP3 H226882 0.372 1.276 3.950 1.4485 0.1855 -0.6263 51995TIP3 OH226883 10.056 5.353 9.803 -0.0747 -0.5329 -0.0179 51995TIP3 H126884 10.121 5.292 9.766 0.1417 0.6338 -1.6517 51995TIP3 H226885 9.972 5.312 9.784 0.0010 0.1986 -2.2738 51996TIP3 OH226886 4.662 6.481 13.298 -0.2969 0.2773 0.1369 51996TIP3 H126887 4.649 6.501 13.205 2.3800 2.0857 0.0128 51996TIP3 H226888 4.757 6.472 13.307 -0.4434 0.6075 2.7887 51997TIP3 OH226889 7.399 9.554 4.497 0.2260 0.1372 -0.2936 51997TIP3 H126890 7.487 9.532 4.466 0.5441 2.6724 -1.3708 51997TIP3 H226891 7.343 9.545 4.420 -0.2819 -0.4428 0.1369 51998TIP3 OH226892 4.503 11.643 4.860 0.0402 -0.3955 0.8948 51998TIP3 H126893 4.573 11.606 4.807 0.0282 1.6061 -0.6467 51998TIP3 H226894 4.432 11.579 4.856 -0.2802 0.0085 -2.2661 51999TIP3 OH226895 11.776 6.572 14.925 0.5502 0.9999 0.2041 51999TIP3 H126896 11.803 6.606 15.010 0.3701 0.4260 0.4907 51999TIP3 H226897 11.682 6.585 14.922 0.6948 2.0483 -0.3758 52000TIP3 OH226898 12.027 12.053 11.063 -0.2402 0.1182 -0.9038 52000TIP3 H126899 12.014 0.023 11.050 1.4995 0.2024 -2.5273 52000TIP3 H226900 12.122 12.042 11.059 -0.1686 -1.3745 2.0537 52001TIP3 OH226901 4.648 2.936 11.514 0.0723 -0.6236 0.0088 52001TIP3 H126902 4.695 2.893 11.442 -1.4917 -1.1361 -0.7559 52001TIP3 H226903 4.596 3.004 11.470 -0.3814 -0.4879 0.7513 52002TIP3 OH226904 5.732 11.083 2.906 -0.4744 0.5719 0.0041 52002TIP3 H126905 5.789 11.099 2.831 -1.0780 -0.5946 -0.7435 52002TIP3 H226906 5.790 11.050 2.975 -0.0719 0.5990 -0.3182 52003TIP3 OH226907 9.488 7.489 4.250 0.0977 -0.3331 0.3348 52003TIP3 H126908 9.561 7.542 4.282 2.0319 -1.8930 -1.2946 52003TIP3 H226909 9.508 7.472 4.159 -2.7236 -0.2450 -0.4033 52004TIP3 OH226910 7.819 0.427 2.132 0.5501 0.2032 -0.0976 52004TIP3 H126911 7.812 0.459 2.043 -0.0082 1.8919 0.5159 52004TIP3 H226912 7.728 0.410 2.158 0.5892 0.9757 0.5727 52005TIP3 OH226913 6.786 1.137 10.718 -0.3013 0.4160 -0.1254 52005TIP3 H126914 6.761 1.054 10.759 0.2017 -0.0834 -0.8011 52005TIP3 H226915 6.869 1.118 10.675 -1.1315 0.7194 -1.9486 52006TIP3 OH226916 2.037 2.619 5.385 -0.4105 0.1041 0.5570 52006TIP3 H126917 2.021 2.678 5.458 0.9821 -0.9386 1.7793 52006TIP3 H226918 1.995 2.537 5.411 -1.7561 0.3129 -0.8176 52007TIP3 OH226919 2.445 8.873 3.651 0.0620 0.4340 0.6817 52007TIP3 H126920 2.529 8.891 3.608 -0.3156 -0.2245 -0.3760 52007TIP3 H226921 2.469 8.836 3.736 0.8250 2.2703 1.3251 52008TIP3 OH226922 11.960 5.355 4.979 0.5709 0.1087 -0.3226 52008TIP3 H126923 12.040 5.303 4.968 0.1067 -0.9311 0.9594 52008TIP3 H226924 11.898 5.316 4.917 0.2156 -0.9420 0.6524 52009TIP3 OH226925 1.954 0.633 12.350 0.0414 0.4338 0.3496 52009TIP3 H126926 1.870 0.678 12.359 0.0999 0.6659 -0.1965 52009TIP3 H226927 1.939 0.545 12.383 -0.3016 0.6019 0.6473 52010TIP3 OH226928 2.450 11.510 5.944 0.3117 0.0378 0.4244 52010TIP3 H126929 2.402 11.445 5.995 -1.1533 0.0547 -0.8631 52010TIP3 H226930 2.505 11.458 5.885 -1.5651 -0.1489 -1.2779 52011TIP3 OH226931 9.345 5.809 4.159 -0.0280 -0.0871 0.2350 52011TIP3 H126932 9.348 5.763 4.243 -0.3396 0.3498 0.4882 52011TIP3 H226933 9.259 5.787 4.123 0.5902 -1.3098 -0.5719 52012TIP3 OH226934 6.180 11.785 10.218 0.0079 -0.4807 0.1731 52012TIP3 H126935 6.160 11.708 10.164 0.5085 0.1729 -0.9858 52012TIP3 H226936 6.157 11.859 10.161 -0.6523 0.2373 1.3409 52013TIP3 OH226937 10.700 8.435 4.793 0.3914 0.9249 0.6448 52013TIP3 H126938 10.702 8.520 4.748 1.3866 1.8887 2.3917 52013TIP3 H226939 10.633 8.385 4.746 1.3961 1.8012 -1.9256 52014TIP3 OH226940 3.222 10.695 13.015 0.0533 0.1038 0.4123 52014TIP3 H126941 3.174 10.750 13.078 -0.5811 1.0102 -0.8129 52014TIP3 H226942 3.313 10.698 13.045 -0.4622 -0.8297 2.2064 52015TIP3 OH226943 10.300 8.004 13.334 0.2156 0.4208 0.3424 52015TIP3 H126944 10.217 7.988 13.380 0.1406 -1.5460 -0.3750 52015TIP3 H226945 10.346 8.067 13.389 -1.6938 1.5122 0.8070 52016TIP3 OH226946 10.355 6.818 4.472 -0.2108 0.2727 0.1611 52016TIP3 H126947 10.435 6.867 4.451 -1.2703 1.4687 -1.4256 52016TIP3 H226948 10.385 6.731 4.496 1.6562 1.1596 1.2851 52017TIP3 OH226949 3.343 4.110 5.036 0.6361 -0.8552 -0.0371 52017TIP3 H126950 3.378 4.193 5.068 -1.6801 0.9791 -1.8909 52017TIP3 H226951 3.412 4.046 5.055 2.0848 1.2265 2.4221 52018TIP3 OH226952 6.088 8.142 2.519 -0.0257 -0.3453 -0.0229 52018TIP3 H126953 6.085 8.134 2.614 -0.6819 1.1452 0.1204 52018TIP3 H226954 6.177 8.175 2.500 -0.4797 1.1217 0.2733 52019TIP3 OH226955 11.326 2.777 10.029 -0.1634 -0.1863 -0.1160 52019TIP3 H126956 11.244 2.795 10.076 -0.1070 -0.2106 -0.0079 52019TIP3 H226957 11.383 2.851 10.050 0.5785 -1.1707 1.4866 52020TIP3 OH226958 11.406 2.288 2.017 0.0777 -0.1469 -0.2498 52020TIP3 H126959 11.358 2.225 2.071 -2.0419 2.5532 1.2305 52020TIP3 H226960 11.487 2.305 2.066 -1.0581 1.0090 1.3299 52021TIP3 OH226961 11.796 1.441 1.349 -0.2824 0.1991 -0.1172 52021TIP3 H126962 11.859 1.504 1.312 -1.1531 0.6590 -0.8426 52021TIP3 H226963 11.790 1.467 1.441 0.5924 0.1396 -0.0290 52022TIP3 OH226964 0.239 1.154 4.581 -0.0874 -0.2489 -0.0341 52022TIP3 H126965 0.186 1.172 4.503 -0.8945 -0.2962 0.4853 52022TIP3 H226966 0.178 1.166 4.654 0.4648 -0.9116 0.5460 52023TIP3 OH226967 0.527 10.692 2.044 0.5330 0.3643 0.5360 52023TIP3 H126968 0.536 10.602 2.077 -2.2970 -0.8454 -1.5085 52023TIP3 H226969 0.614 10.715 2.013 0.8785 -2.7937 -1.2967 52024TIP3 OH226970 8.138 8.662 14.441 0.3930 0.1095 -0.1235 52024TIP3 H126971 8.182 8.698 14.518 -2.3478 0.0013 1.5913 52024TIP3 H226972 8.158 8.569 14.444 0.7853 0.1950 0.0798 52025TIP3 OH226973 4.878 4.129 14.829 0.3022 0.3853 0.2133 52025TIP3 H126974 4.884 4.117 14.924 0.0145 0.7909 0.2885 52025TIP3 H226975 4.879 4.041 14.793 -1.5561 0.1293 0.7221 52026TIP3 OH226976 2.329 9.585 1.023 -0.3017 -0.8357 0.1057 52026TIP3 H126977 2.276 9.564 0.946 -0.7925 -1.6382 0.6582 52026TIP3 H226978 2.266 9.597 1.094 0.2473 -1.9987 0.8139 52027TIP3 OH226979 10.617 0.515 1.181 0.1591 -0.0763 0.8429 52027TIP3 H126980 10.631 0.458 1.105 -0.4694 1.6244 -0.6051 52027TIP3 H226981 10.604 0.454 1.254 0.9496 -1.7630 -0.3596 52028TIP3 OH226982 4.238 0.851 4.538 -0.4156 0.2066 -0.4165 52028TIP3 H126983 4.169 0.847 4.471 -1.4910 -2.0411 0.7057 52028TIP3 H226984 4.216 0.780 4.599 2.3211 0.0929 0.5692 52029TIP3 OH226985 4.677 7.294 10.246 -0.3635 0.4405 -0.0710 52029TIP3 H126986 4.665 7.221 10.307 0.9997 -0.3496 -0.6946 52029TIP3 H226987 4.771 7.310 10.247 -0.1896 -0.0724 -2.4609 52030TIP3 OH226988 10.936 6.831 14.805 0.4826 0.0099 0.0232 52030TIP3 H126989 11.017 6.881 14.795 0.3830 0.2021 0.1756 52030TIP3 H226990 10.885 6.881 14.869 0.2517 -0.1194 -0.0594 52031TIP3 OH226991 2.753 5.870 1.041 -0.0254 -0.0001 0.3814 52031TIP3 H126992 2.826 5.892 0.983 0.0364 -1.9451 -0.3527 52031TIP3 H226993 2.701 5.950 1.045 1.0695 0.8055 -0.7107 52032TIP3 OH226994 10.375 7.632 3.455 0.0477 -0.1437 -0.6873 52032TIP3 H126995 10.463 7.612 3.490 -0.2710 -1.4040 -0.5430 52032TIP3 H226996 10.320 7.561 3.489 -0.8615 0.1870 -1.4441 52033TIP3 OH226997 1.975 0.580 11.908 -0.4973 0.4312 0.0945 52033TIP3 H126998 2.030 0.517 11.861 0.5362 -0.3706 2.2019 52033TIP3 H226999 2.027 0.604 11.985 -2.2951 1.2069 1.1426 52034TIP3 OH227000 7.967 1.169 4.599 0.3960 -0.2315 -0.2391 52034TIP3 H127001 7.930 1.216 4.674 0.2573 0.6349 -0.8324 52034TIP3 H227002 8.061 1.170 4.614 0.2709 -3.6796 2.0134 52035TIP3 OH227003 5.067 6.648 0.506 -0.4715 0.3109 0.3272 52035TIP3 H127004 5.153 6.612 0.484 -1.5792 -1.0338 -2.2325 52035TIP3 H227005 5.048 6.613 0.593 0.0251 -2.4803 -0.5988 52036TIP3 OH227006 11.734 11.134 4.121 0.2089 -0.4921 0.0626 52036TIP3 H127007 11.661 11.147 4.060 -1.1761 -2.4806 1.1580 52036TIP3 H227008 11.738 11.215 4.172 -2.0813 -0.7277 0.7481 52037TIP3 OH227009 1.143 11.143 12.189 0.3900 -0.0579 -0.0954 52037TIP3 H127010 1.114 11.060 12.150 0.5177 0.4556 -1.3214 52037TIP3 H227011 1.160 11.121 12.281 0.0889 -1.3099 -0.3148 52038TIP3 OH227012 4.801 4.185 14.269 0.2621 -0.0200 0.7271 52038TIP3 H127013 4.866 4.156 14.334 -0.2034 -1.5153 0.5625 52038TIP3 H227014 4.790 4.110 14.211 -0.6240 0.6938 -0.0613 52039TIP3 OH227015 1.696 3.036 15.096 -0.1158 -0.3417 0.0257 52039TIP3 H127016 1.756 3.065 15.165 0.2033 0.8362 -0.7151 52039TIP3 H227017 1.719 3.089 15.020 -0.2760 -1.8155 -1.0926 52040TIP3 OH227018 4.311 10.270 3.568 0.2289 0.2284 0.1259 52040TIP3 H127019 4.282 10.339 3.627 0.4664 0.1808 0.2951 52040TIP3 H227020 4.322 10.193 3.624 0.7742 0.2675 0.0787 52041TIP3 OH227021 3.941 5.986 13.524 -0.2339 0.1869 0.6663 52041TIP3 H127022 3.981 6.009 13.440 -0.3186 0.2952 0.6563 52041TIP3 H227023 4.011 5.940 13.571 -0.3247 -0.2699 0.3640 52042TIP3 OH227024 7.369 0.275 4.454 -0.1674 -0.4589 0.1303 52042TIP3 H127025 7.363 0.220 4.532 -0.3353 -0.8103 -0.1277 52042TIP3 H227026 7.289 0.256 4.404 1.3680 -2.6738 -1.7032 52043TIP3 OH227027 5.918 10.188 1.359 0.2303 0.7737 -0.0622 52043TIP3 H127028 6.013 10.183 1.369 0.3469 0.2072 -1.1840 52043TIP3 H227029 5.898 10.121 1.294 -1.1282 -0.1215 1.2381 52044TIP3 OH227030 0.523 1.022 5.464 -0.1682 0.0989 0.3933 52044TIP3 H127031 0.570 0.962 5.406 0.9741 0.4825 0.8867 52044TIP3 H227032 0.568 1.106 5.453 -0.3570 0.3360 1.3423 52045TIP3 OH227033 4.640 4.726 2.545 -0.2070 -0.0589 0.0028 52045TIP3 H127034 4.665 4.637 2.570 0.8493 0.2734 0.1504 52045TIP3 H227035 4.545 4.721 2.534 -0.4894 -0.6737 2.2183 52046TIP3 OH227036 7.491 5.698 2.294 -0.0496 -0.2039 0.6113 52046TIP3 H127037 7.561 5.654 2.341 -1.2122 -1.5387 1.1731 52046TIP3 H227038 7.498 5.665 2.204 -0.6166 -1.1989 0.9194 52047TIP3 OH227039 5.117 6.173 10.763 -0.0675 0.5114 -0.2080 52047TIP3 H127040 5.146 6.259 10.794 -0.0031 0.1709 0.7020 52047TIP3 H227041 5.197 6.119 10.765 0.1568 0.7098 -1.8805 52048TIP3 OH227042 3.444 5.809 12.790 0.4776 0.7358 0.0010 52048TIP3 H127043 3.411 5.871 12.855 -2.5043 -0.4679 -0.2029 52048TIP3 H227044 3.481 5.738 12.842 1.3847 1.4008 0.2838 52049TIP3 OH227045 2.570 9.314 14.768 -0.2830 -0.2417 0.3222 52049TIP3 H127046 2.488 9.319 14.817 -1.7099 0.7950 -1.9958 52049TIP3 H227047 2.609 9.401 14.777 -2.1707 1.1225 -2.7553 52050TIP3 OH227048 3.763 11.634 13.845 0.4532 0.7259 -0.2968 52050TIP3 H127049 3.826 11.622 13.774 0.2414 -0.3016 -0.3181 52050TIP3 H227050 3.797 11.580 13.917 0.0478 0.8459 -0.0119 52051TIP3 OH227051 2.691 7.845 2.348 -0.2523 -0.3135 -0.2690 52051TIP3 H127052 2.716 7.933 2.377 -0.0015 0.6923 -3.2339 52051TIP3 H227053 2.606 7.856 2.306 0.5178 -1.1015 -2.1493 52052TIP3 OH227054 5.337 2.483 0.948 0.3355 0.2479 0.4849 52052TIP3 H127055 5.346 2.536 0.869 0.1772 -0.6768 -0.1775 52052TIP3 H227056 5.319 2.395 0.915 2.2356 -0.5740 1.5066 52053TIP3 OH227057 8.986 1.503 10.503 1.1122 -0.0365 0.8185 52053TIP3 H127058 9.012 1.427 10.450 -0.5585 0.5008 -0.8449 52053TIP3 H227059 8.897 1.483 10.530 0.7824 1.1869 0.6565 52054TIP3 OH227060 11.315 10.581 14.189 0.3171 0.0442 0.2921 52054TIP3 H127061 11.220 10.570 14.180 0.1898 1.8107 -1.0802 52054TIP3 H227062 11.345 10.499 14.228 -1.5964 -1.0543 -0.4113 52055TIP3 OH227063 6.865 9.620 0.791 -0.5403 -0.2288 -0.0987 52055TIP3 H127064 6.863 9.525 0.800 -1.1640 -0.5343 -2.7162 52055TIP3 H227065 6.952 9.639 0.756 -0.7211 0.0896 -0.3777 52056TIP3 OH227066 12.007 11.455 10.734 -0.5712 0.0150 0.2183 52056TIP3 H127067 12.082 11.403 10.704 -1.1034 -1.0403 0.6998 52056TIP3 H227068 11.961 11.479 10.653 0.8934 1.6911 -0.2022 52057TIP3 OH227069 8.973 2.136 3.050 0.1559 -0.3076 -0.2298 52057TIP3 H127070 9.006 2.137 2.960 0.5461 -3.1516 -0.2147 52057TIP3 H227071 8.904 2.070 3.049 0.2922 -0.5166 1.6115 52058TIP3 OH227072 0.214 4.009 3.627 -0.8211 -0.1578 -0.0457 52058TIP3 H127073 0.156 4.051 3.691 -0.4463 -0.5035 0.5245 52058TIP3 H227074 0.156 3.955 3.574 -0.8354 -1.8101 1.5707 52059TIP3 OH227075 4.798 10.905 14.331 -0.2997 0.4762 -0.6632 52059TIP3 H127076 4.848 10.945 14.260 -1.3624 -0.3453 -1.9080 52059TIP3 H227077 4.716 10.954 14.334 -1.5949 -1.4590 -2.1644 52060TIP3 OH227078 9.404 7.460 10.403 0.2821 0.2457 -0.3922 52060TIP3 H127079 9.488 7.435 10.364 -0.6947 -2.1467 -1.1924 52060TIP3 H227080 9.376 7.536 10.353 0.9994 -0.2364 -1.5775 52061TIP3 OH227081 11.861 0.677 0.182 -0.0228 0.0448 0.0929 52061TIP3 H127082 11.824 0.765 0.190 -1.0395 -0.3621 0.0684 52061TIP3 H227083 11.888 0.655 0.271 1.8530 1.0271 -0.1759 52062TIP3 OH227084 11.762 2.546 0.772 0.1676 -0.1923 0.4013 52062TIP3 H127085 11.770 2.619 0.710 -1.3184 -0.4866 -0.1584 52062TIP3 H227086 11.811 2.475 0.730 1.0560 0.2671 0.6347 52063TIP3 OH227087 2.062 2.242 11.507 -0.1545 -0.2297 -0.0757 52063TIP3 H127088 2.008 2.313 11.542 2.0676 1.0894 0.8668 52063TIP3 H227089 2.083 2.188 11.583 -0.6154 -1.0801 -0.5377 52064TIP3 OH227090 3.773 9.173 1.720 -0.1952 -0.2732 -0.0439 52064TIP3 H127091 3.797 9.112 1.652 0.5177 0.1456 -0.1740 52064TIP3 H227092 3.855 9.199 1.761 -0.4657 0.6381 -0.0315 52065TIP3 OH227093 5.200 4.573 14.627 -0.2788 0.4297 -0.1511 52065TIP3 H127094 5.227 4.481 14.630 -0.1333 0.4482 -0.7133 52065TIP3 H227095 5.268 4.620 14.676 -0.8209 0.1416 0.9012 52066TIP3 OH227096 10.926 3.184 2.271 0.5319 0.5890 -0.1057 52066TIP3 H127097 11.012 3.208 2.306 0.8402 -1.7889 0.9366 52066TIP3 H227098 10.946 3.119 2.203 -0.4295 -0.1155 0.2700 52067TIP3 OH227099 7.799 8.634 14.141 -0.2807 -0.6063 -0.0933 52067TIP3 H127100 7.824 8.704 14.080 0.5152 -1.3371 -0.6403 52067TIP3 H227101 7.745 8.677 14.206 0.5176 0.6075 -0.1904 52068TIP3 OH227102 10.206 1.054 4.934 0.1112 -0.1567 -0.0007 52068TIP3 H127103 10.203 1.001 4.855 0.2123 0.8572 -0.7034 52068TIP3 H227104 10.296 1.045 4.965 -0.2807 -1.6278 0.7703 52069TIP3 OH227105 9.724 1.696 13.562 0.2165 0.6496 -0.0836 52069TIP3 H127106 9.721 1.769 13.500 -0.5828 0.3623 -0.3930 52069TIP3 H227107 9.698 1.620 13.510 0.5245 0.2346 0.3645 52070TIP3 OH227108 0.610 10.681 10.407 -0.6970 -0.2728 -0.0609 52070TIP3 H127109 0.576 10.748 10.465 -0.5145 -0.4699 0.2761 52070TIP3 H227110 0.620 10.725 10.322 1.4099 0.7357 0.6420 52071TIP3 OH227111 5.098 11.156 14.210 -0.5221 0.5584 -0.4578 52071TIP3 H127112 5.096 11.077 14.264 -0.4366 1.1399 0.4096 52071TIP3 H227113 5.010 11.161 14.172 -0.2338 -0.4903 -1.3441 52072TIP3 OH227114 12.091 2.378 4.192 0.1172 0.4612 -0.8236 52072TIP3 H127115 12.113 2.296 4.237 -1.8470 -0.1917 -0.9515 52072TIP3 H227116 0.004 2.446 4.248 -1.3830 -0.3717 1.3072 52073TIP3 OH227117 8.554 11.627 11.736 -0.0548 -0.3483 -0.1552 52073TIP3 H127118 8.495 11.578 11.678 0.7305 -1.4380 -0.0706 52073TIP3 H227119 8.616 11.561 11.768 0.7945 0.6353 0.2847 52074TIP3 OH227120 10.983 9.568 15.278 -0.0837 0.2454 -1.2458 52074TIP3 H127121 10.973 9.506 15.206 -0.3873 -1.8638 0.5215 52074TIP3 H227122 11.072 9.554 15.311 -0.7269 -0.5634 0.2645 52075TIP3 OH227123 0.520 7.609 1.517 -0.0105 -0.3027 0.3916 52075TIP3 H127124 0.592 7.646 1.568 0.5478 0.7199 -1.0564 52075TIP3 H227125 0.452 7.676 1.518 -0.0638 -0.3469 -0.0515 52076TIP3 OH227126 10.490 9.857 3.716 0.0508 -0.2624 -0.5950 52076TIP3 H127127 10.460 9.948 3.724 -1.5381 -0.6305 -1.8830 52076TIP3 H227128 10.411 9.805 3.730 0.7022 -1.4079 -1.0806 52077TIP3 OH227129 0.687 6.707 13.015 -0.5727 -0.5041 0.6543 52077TIP3 H127130 0.644 6.785 12.980 -2.8889 -1.1057 1.9576 52077TIP3 H227131 0.667 6.709 13.109 -0.3885 -2.4842 0.7703 52078TIP3 OH227132 8.451 9.662 0.053 0.1362 0.0221 -0.4792 52078TIP3 H127133 8.425 9.754 0.041 0.4492 0.1508 -0.1946 52078TIP3 H227134 8.463 9.654 0.147 -0.6350 -0.5161 -0.4179 52079TIP3 OH227135 11.776 10.760 1.296 0.3112 -0.5045 0.1079 52079TIP3 H127136 11.786 10.677 1.341 -0.4007 -0.6338 0.0379 52079TIP3 H227137 11.865 10.797 1.293 0.0720 1.1288 4.6512 52080TIP3 OH227138 6.020 3.642 11.153 0.3297 0.2131 0.3475 52080TIP3 H127139 5.993 3.622 11.063 -0.8419 -1.3179 0.9890 52080TIP3 H227140 6.065 3.726 11.147 -0.5983 0.6187 -1.5128 52081TIP3 OH227141 1.335 8.906 5.651 -0.5513 0.8603 -0.0505 52081TIP3 H127142 1.244 8.876 5.646 -0.6863 1.3321 -0.5826 52081TIP3 H227143 1.387 8.825 5.644 -0.9261 0.5951 0.1789 52082TIP3 OH227144 3.575 0.824 14.503 -0.0342 0.0205 0.5604 52082TIP3 H127145 3.565 0.745 14.557 -0.6129 -0.3602 -0.0902 52082TIP3 H227146 3.486 0.858 14.495 -0.1740 -0.6706 -1.2452 52083TIP3 OH227147 7.505 10.990 11.044 -0.3736 0.2684 -0.3780 52083TIP3 H127148 7.544 11.064 10.998 2.2584 1.6037 3.4755 52083TIP3 H227149 7.554 10.914 11.012 0.6418 0.9830 -0.5692 52084TIP3 OH227150 7.974 0.148 12.331 -0.3416 0.3071 -0.1084 52084TIP3 H127151 7.908 0.164 12.263 -0.8368 -0.4601 0.1777 52084TIP3 H227152 7.964 0.221 12.392 -1.3332 -0.0913 0.2330 52085TIP3 OH227153 0.717 2.631 11.756 0.7012 -0.1199 0.3000 52085TIP3 H127154 0.628 2.624 11.721 0.1506 -0.7486 1.7703 52085TIP3 H227155 0.758 2.700 11.703 -0.8057 0.5093 -0.0978 52086TIP3 OH227156 5.048 3.408 5.335 0.4493 0.1195 0.0829 52086TIP3 H127157 4.959 3.430 5.310 0.5279 -1.6309 -2.0483 52086TIP3 H227158 5.090 3.491 5.356 -1.4942 1.0144 0.5787 52087TIP3 OH227159 9.429 0.557 12.213 0.1622 0.3790 0.5489 52087TIP3 H127160 9.408 0.472 12.174 1.0770 0.9142 -1.1869 52087TIP3 H227161 9.394 0.551 12.302 -0.1342 -1.6683 0.3489 52088TIP3 OH227162 3.087 2.384 2.704 0.6786 0.4234 -0.4470 52088TIP3 H127163 3.019 2.393 2.638 -1.9975 0.8978 2.1454 52088TIP3 H227164 3.108 2.474 2.729 -0.2419 0.2576 1.0563 52089TIP3 OH227165 1.990 0.742 4.858 -0.2050 -0.1086 0.0281 52089TIP3 H127166 1.932 0.705 4.924 -0.7683 0.2334 -0.2614 52089TIP3 H227167 2.077 0.714 4.884 -0.3530 0.4542 1.2092 52090TIP3 OH227168 5.318 11.498 12.240 0.5984 -0.1083 -0.4042 52090TIP3 H127169 5.377 11.467 12.309 1.0215 -0.3792 -0.8815 52090TIP3 H227170 5.238 11.523 12.287 0.7088 -0.7296 0.1351 52091TIP3 OH227171 10.668 10.549 11.965 -0.1395 -0.0262 0.4845 52091TIP3 H127172 10.589 10.603 11.967 -1.9651 -2.4582 -0.0496 52091TIP3 H227173 10.696 10.551 11.873 1.7716 2.4900 1.0242 52092TIP3 OH227174 6.270 4.291 3.108 -0.0815 0.3113 -0.0864 52092TIP3 H127175 6.335 4.297 3.039 -0.0807 1.3324 -0.0055 52092TIP3 H227176 6.315 4.323 3.187 -0.6468 0.9409 -0.0133 52093TIP3 OH227177 6.734 10.008 12.029 -0.3940 0.0025 0.1342 52093TIP3 H127178 6.711 9.991 11.938 -1.1362 0.3856 0.2429 52093TIP3 H227179 6.662 9.971 12.079 -1.0513 1.6660 0.4617 52094TIP3 OH227180 4.305 10.861 14.177 0.1047 0.9028 -0.0404 52094TIP3 H127181 4.222 10.871 14.129 -0.2757 -0.0660 0.3850 52094TIP3 H227182 4.296 10.777 14.222 0.6646 1.5231 1.2976 52095TIP3 OH227183 7.852 11.071 0.426 -0.3051 -0.4835 0.1651 52095TIP3 H127184 7.903 11.009 0.477 -0.2386 -2.2895 -1.9676 52095TIP3 H227185 7.917 11.123 0.378 -0.3876 0.8179 1.3822 52096TIP3 OH227186 2.184 1.369 1.262 -0.1885 -0.2918 0.0312 52096TIP3 H127187 2.235 1.288 1.255 1.4380 0.3662 2.6415 52096TIP3 H227188 2.119 1.350 1.329 0.9320 0.8207 1.4975 52097TIP3 OH227189 5.717 1.898 13.836 -0.5505 -0.1591 0.6228 52097TIP3 H127190 5.736 1.886 13.929 0.2218 -0.6152 0.4184 52097TIP3 H227191 5.754 1.983 13.814 3.3778 -1.8786 -0.2411 52098TIP3 OH227192 8.548 10.311 13.772 -0.0420 -0.1628 0.2741 52098TIP3 H127193 8.500 10.279 13.696 -0.3413 -0.9226 0.7787 52098TIP3 H227194 8.631 10.342 13.736 -1.3178 2.2993 -0.7922 52099TIP3 OH227195 0.620 8.647 2.404 0.0661 -0.0279 0.2125 52099TIP3 H127196 0.537 8.639 2.356 0.6293 0.1371 -0.7969 52099TIP3 H227197 0.681 8.686 2.341 1.5416 -2.1895 0.2042 52100TIP3 OH227198 2.061 4.084 4.733 -0.0158 0.0329 0.4169 52100TIP3 H127199 2.047 3.990 4.723 -3.0699 0.3615 0.7616 52100TIP3 H227200 1.995 4.125 4.678 -0.1637 1.9493 1.8915 52101TIP3 OH227201 8.711 9.268 0.747 -0.3038 -0.0959 -0.8356 52101TIP3 H127202 8.746 9.290 0.833 0.3504 0.3528 -1.2122 52101TIP3 H227203 8.726 9.346 0.694 0.4275 -0.8063 -1.7034 52102TIP3 OH227204 0.217 8.922 14.380 0.2501 0.0044 -0.0725 52102TIP3 H127205 0.192 8.929 14.472 0.2000 -1.3111 0.0342 52102TIP3 H227206 0.223 9.013 14.350 1.3462 0.5131 1.5147 52103TIP3 OH227207 3.643 2.382 11.262 -0.0052 0.2712 -0.3304 52103TIP3 H127208 3.549 2.392 11.272 0.1929 1.6429 0.4663 52103TIP3 H227209 3.663 2.296 11.299 -1.1314 -0.7973 -2.0515 52104TIP3 OH227210 12.085 3.687 13.519 -0.0074 -0.1064 -1.0030 52104TIP3 H127211 12.085 3.736 13.601 -1.1340 -0.9489 -0.4740 52104TIP3 H227212 0.044 3.638 13.521 -0.5436 -1.0175 0.2049 52105TIP3 OH227213 9.558 11.140 4.860 -0.2232 -0.1126 -0.0862 52105TIP3 H127214 9.566 11.147 4.765 0.4514 -0.4333 -0.0577 52105TIP3 H227215 9.644 11.165 4.894 0.0031 -1.3940 0.3573 52106TIP3 OH227216 2.712 3.873 0.777 0.0306 0.2380 -1.0926 52106TIP3 H127217 2.620 3.878 0.749 -0.1108 -2.3088 -1.2837 52106TIP3 H227218 2.708 3.832 0.864 0.9863 0.0673 -1.1230 52107TIP3 OH227219 9.514 4.960 0.535 0.1068 -0.4858 -1.0230 52107TIP3 H127220 9.601 4.921 0.524 0.1654 -0.2346 -1.4800 52107TIP3 H227221 9.518 5.040 0.483 -0.1034 -0.0127 -0.3133 52108TIP3 OH227222 3.726 3.055 13.014 0.1435 -0.5011 0.4205 52108TIP3 H127223 3.802 3.052 12.956 0.8623 -1.8086 1.3781 52108TIP3 H227224 3.672 2.981 12.986 -0.8449 0.4643 -0.3028 52109TIP3 OH227225 11.898 0.192 2.736 -0.0110 -0.0932 -0.4559 52109TIP3 H127226 11.869 0.160 2.650 0.0528 1.1847 -0.9612 52109TIP3 H227227 11.822 0.240 2.770 -1.1299 -2.9472 1.5213 52110TIP3 OH227228 5.146 10.502 1.471 0.6602 -0.2860 0.2191 52110TIP3 H127229 5.095 10.468 1.545 -0.9821 2.9280 0.7508 52110TIP3 H227230 5.227 10.533 1.510 -0.7013 2.5334 1.0641 52111TIP3 OH227231 1.746 11.233 3.693 0.1978 0.1692 0.3807 52111TIP3 H127232 1.751 11.209 3.786 -1.4195 0.7834 0.6647 52111TIP3 H227233 1.686 11.168 3.655 2.2181 -1.1792 -0.6666 52112TIP3 OH227234 4.829 5.427 13.171 -0.2458 0.4444 0.0818 52112TIP3 H127235 4.773 5.468 13.106 0.0390 -0.0407 -0.4771 52112TIP3 H227236 4.846 5.496 13.235 -0.8849 0.7969 -0.1232 52113TIP3 OH227237 3.797 8.002 14.531 0.6986 0.4118 -0.1997 52113TIP3 H127238 3.723 8.029 14.586 0.7147 1.5648 -0.7224 52113TIP3 H227239 3.808 7.909 14.551 1.3670 0.9867 2.5426 52114TIP3 OH227240 5.382 9.770 2.177 -0.0735 0.0631 0.2169 52114TIP3 H127241 5.356 9.855 2.214 1.3713 0.4951 0.2794 52114TIP3 H227242 5.390 9.787 2.083 -2.3801 -0.6915 -0.1727 52115TIP3 OH227243 3.884 2.881 14.652 0.3967 -0.0706 -0.6793 52115TIP3 H127244 3.797 2.862 14.688 -0.3924 1.8322 -1.3943 52115TIP3 H227245 3.941 2.814 14.688 -0.1234 1.8872 4.6453 52116TIP3 OH227246 3.502 5.553 13.999 -0.4038 -0.7387 -0.0005 52116TIP3 H127247 3.548 5.605 14.065 0.1168 -2.4229 1.0034 52116TIP3 H227248 3.452 5.489 14.050 -2.4971 -0.0943 -1.1330 52117TIP3 OH227249 9.122 10.150 9.386 -0.1744 -0.4874 -0.1702 52117TIP3 H127250 9.174 10.072 9.404 -0.6283 -0.9651 -0.9057 52117TIP3 H227251 9.049 10.119 9.332 1.0075 0.8332 -2.6980 52118TIP3 OH227252 8.116 0.961 14.216 -0.1057 0.1681 -0.2836 52118TIP3 H127253 8.176 1.033 14.232 0.8584 -0.7994 0.6979 52118TIP3 H227254 8.129 0.902 14.291 -1.7985 -0.4004 -0.3895 52119TIP3 OH227255 10.749 10.384 0.217 0.0552 0.4234 -0.2138 52119TIP3 H127256 10.764 10.424 0.132 0.7299 1.2126 0.2597 52119TIP3 H227257 10.824 10.326 0.230 -0.5562 -0.4722 -0.5840 52120TIP3 OH227258 1.472 5.883 6.700 0.3605 0.1447 0.0262 52120TIP3 H127259 1.462 5.970 6.739 -0.3079 -0.9215 2.4503 52120TIP3 H227260 1.551 5.890 6.646 -0.2021 2.4706 -0.6015 52121TIP3 OH227261 5.284 11.012 14.906 0.2074 0.3574 -0.3151 52121TIP3 H127262 5.299 10.936 14.851 -0.4177 -0.1067 0.1505 52121TIP3 H227263 5.365 11.020 14.957 -0.2435 -0.8344 0.6275 52122TIP3 OH227264 9.895 2.517 4.468 0.4441 0.0184 0.0550 52122TIP3 H127265 9.858 2.478 4.548 -0.1436 0.9697 0.2623 52122TIP3 H227266 9.932 2.443 4.420 -2.8422 -1.2240 -0.7848 52123TIP3 OH227267 6.229 4.789 1.963 0.0478 -0.3889 -0.2413 52123TIP3 H127268 6.186 4.753 1.886 -0.3107 0.2186 -0.3305 52123TIP3 H227269 6.319 4.756 1.958 0.2531 0.2880 -1.3629 52124TIP3 OH227270 5.379 7.963 13.929 0.4193 0.4399 1.0863 52124TIP3 H127271 5.321 7.917 13.989 0.4307 0.6492 1.2605 52124TIP3 H227272 5.403 8.043 13.975 -1.7437 1.9611 -0.2518 52125TIP3 OH227273 6.936 0.559 1.260 -0.0278 -0.3808 -0.5074 52125TIP3 H127274 6.955 0.498 1.189 -0.2744 -1.2184 0.1365 52125TIP3 H227275 6.846 0.587 1.243 0.5858 1.0373 -1.6806 52126TIP3 OH227276 1.895 10.621 3.372 -0.1968 -0.2422 0.0048 52126TIP3 H127277 1.844 10.550 3.331 1.0573 -1.5184 0.5600 52126TIP3 H227278 1.959 10.646 3.306 1.9237 -2.4025 1.0584 52127TIP3 OH227279 10.039 5.141 11.917 -0.5483 0.4764 -0.3117 52127TIP3 H127280 9.962 5.161 11.864 0.3988 -2.0612 -2.8554 52127TIP3 H227281 10.101 5.212 11.896 -1.1656 0.9864 -0.4473 52128TIP3 OH227282 1.586 5.542 5.313 0.3836 0.3046 0.3948 52128TIP3 H127283 1.664 5.580 5.353 -0.5569 0.0988 2.5636 52128TIP3 H227284 1.513 5.580 5.363 -0.8136 -0.7212 -0.5268 52129TIP3 OH227285 9.930 10.727 3.486 0.0144 0.2869 -0.6678 52129TIP3 H127286 10.021 10.700 3.480 0.1462 0.8672 -1.4811 52129TIP3 H227287 9.916 10.747 3.579 0.4719 -0.5939 -0.4003 52130TIP3 OH227288 5.757 4.755 10.591 -0.3733 -0.3307 -0.1660 52130TIP3 H127289 5.831 4.780 10.646 -0.5459 0.8484 -0.4367 52130TIP3 H227290 5.682 4.800 10.630 -0.2392 1.9420 -2.2715 52131TIP3 OH227291 10.590 7.948 1.720 -0.5446 0.8475 0.7399 52131TIP3 H127292 10.565 7.868 1.674 1.1140 1.2578 -1.0130 52131TIP3 H227293 10.522 8.011 1.696 -0.2529 0.7652 -0.4014 52132TIP3 OH227294 11.221 10.215 9.266 0.6729 0.4272 -0.1979 52132TIP3 H127295 11.208 10.288 9.327 -0.6628 0.6570 -0.7211 52132TIP3 H227296 11.150 10.224 9.203 0.1734 -1.6142 0.0120 52133TIP3 OH227297 10.613 7.159 3.079 -0.1373 0.0615 0.8095 52133TIP3 H127298 10.574 7.193 3.160 -2.7922 -0.2853 -0.2335 52133TIP3 H227299 10.567 7.077 3.063 1.9252 -1.0212 0.0854 52134TIP3 OH227300 7.877 0.813 3.888 0.3020 1.2088 -0.3213 52134TIP3 H127301 7.827 0.786 3.965 -2.2896 0.2673 -2.1850 52134TIP3 H227302 7.939 0.877 3.922 -0.3988 0.5047 2.6044 52135TIP3 OH227303 8.604 10.506 9.574 -0.3408 0.3861 -0.0185 52135TIP3 H127304 8.684 10.454 9.581 -0.9904 -0.6926 -0.3625 52135TIP3 H227305 8.611 10.550 9.489 -0.2277 0.0894 -0.1641 52136TIP3 OH227306 7.843 10.141 0.709 0.3211 -0.8286 0.1579 52136TIP3 H127307 7.923 10.090 0.713 1.0943 0.3374 3.6307 52136TIP3 H227308 7.873 10.232 0.700 -0.6636 -0.4699 0.3872 52137TIP3 OH227309 10.490 0.753 10.206 0.5571 -0.4984 0.1199 52137TIP3 H127310 10.493 0.751 10.302 -0.0911 -2.1977 0.1360 52137TIP3 H227311 10.513 0.664 10.180 -2.4523 -1.0161 -1.1616 52138TIP3 OH227312 5.483 5.580 4.944 0.0853 -0.3665 -0.3961 52138TIP3 H127313 5.518 5.608 5.028 -0.2721 -0.8587 -0.0774 52138TIP3 H227314 5.552 5.523 4.908 -0.9649 -2.6268 0.9399 52139TIP3 OH227315 9.439 1.287 15.280 0.1528 -0.4828 0.1237 52139TIP3 H127316 9.439 1.363 15.337 -0.7831 -0.6412 0.3472 52139TIP3 H227317 9.469 1.215 15.336 -0.9625 -0.6789 0.4829 52140TIP3 OH227318 9.255 11.035 0.178 -0.0971 0.2411 0.3352 52140TIP3 H127319 9.222 11.000 0.095 -0.5419 -0.4928 0.8054 52140TIP3 H227320 9.340 11.072 0.156 0.0895 -0.5396 -0.3300 52141TIP3 OH227321 2.887 5.565 13.672 -0.6169 -0.1277 0.3088 52141TIP3 H127322 2.951 5.635 13.658 -0.5082 -0.4946 -1.3053 52141TIP3 H227323 2.868 5.567 13.765 -0.9224 2.3219 0.2507 52142TIP3 OH227324 5.346 11.979 3.427 -0.5210 -0.0206 -0.2268 52142TIP3 H127325 5.355 11.998 3.333 -0.3601 0.4515 -0.1205 52142TIP3 H227326 5.347 11.884 3.432 -2.1139 -0.0906 -0.8617 52143TIP3 OH227327 9.832 11.333 12.748 -0.1515 -0.3791 0.0236 52143TIP3 H127328 9.920 11.295 12.753 0.9966 2.0751 0.2496 52143TIP3 H227329 9.819 11.351 12.655 0.1467 0.4212 0.1307 52144TIP3 OH227330 10.087 6.188 9.402 0.5229 -0.5221 0.3477 52144TIP3 H127331 10.155 6.125 9.379 1.2134 -0.1932 1.4110 52144TIP3 H227332 10.122 6.234 9.478 -1.6588 -1.6837 2.1912 52145TIP3 OH227333 6.228 0.978 5.063 -0.2247 0.5132 0.3139 52145TIP3 H127334 6.302 1.033 5.038 0.0154 0.7456 1.4967 52145TIP3 H227335 6.266 0.891 5.074 -0.5545 0.1334 -1.2837 52146TIP3 OH227336 0.931 5.244 2.972 0.3065 0.0702 -0.5645 52146TIP3 H127337 0.984 5.312 3.015 0.1460 0.8708 -1.6041 52146TIP3 H227338 0.994 5.187 2.929 0.3821 0.3115 -0.7721 52147TIP3 OH227339 0.724 10.858 10.677 -0.3083 -0.1719 0.5814 52147TIP3 H127340 0.747 10.914 10.602 0.0540 -0.9503 0.0968 52147TIP3 H227341 0.631 10.839 10.664 -0.2212 -0.3968 0.2544 52148TIP3 OH227342 4.577 2.269 2.072 0.4538 0.7699 -0.0951 52148TIP3 H127343 4.587 2.176 2.052 1.9919 1.2134 -1.6372 52148TIP3 H227344 4.619 2.314 1.999 0.9810 2.6593 1.2881 52149TIP3 OH227345 7.886 11.506 12.053 -0.4188 -0.4425 -0.3225 52149TIP3 H127346 7.965 11.453 12.058 -0.2669 -0.2675 -0.8042 52149TIP3 H227347 7.876 11.544 12.140 0.9726 0.8805 -0.6839 52150TIP3 OH227348 6.044 9.453 12.940 -0.1614 -0.2421 -0.1101 52150TIP3 H127349 6.009 9.541 12.950 1.1499 0.1594 1.3039 52150TIP3 H227350 6.010 9.404 13.015 1.7624 0.0317 1.0312 52151TIP3 OH227351 11.005 12.064 15.183 -0.5960 -0.2585 0.9958 52151TIP3 H127352 11.076 0.004 15.189 -1.2652 0.7613 -0.7665 52151TIP3 H227353 11.016 12.024 15.097 -0.0515 -2.7811 2.1675 52152TIP3 OH227354 2.861 10.954 14.980 0.0768 0.2970 -0.0116 52152TIP3 H127355 2.920 10.880 14.968 -0.6310 0.0053 -2.0232 52152TIP3 H227356 2.890 10.995 15.061 2.3575 -0.4501 -0.3960 52153TIP3 OH227357 10.893 3.328 13.303 -0.0307 -0.2071 0.2895 52153TIP3 H127358 10.827 3.310 13.370 0.1237 1.7080 1.0077 52153TIP3 H227359 10.963 3.374 13.349 1.4953 -1.5212 -0.6190 52154TIP3 OH227360 6.922 10.165 3.063 0.4634 -0.1786 -0.7642 52154TIP3 H127361 6.939 10.128 2.977 0.8909 -0.3722 -0.5988 52154TIP3 H227362 6.952 10.098 3.124 2.6241 1.0152 -0.4304 52155TIP3 OH227363 1.983 9.454 10.904 -0.3867 -0.2169 0.2347 52155TIP3 H127364 1.890 9.473 10.893 -0.2987 0.2233 0.2449 52155TIP3 H227365 2.026 9.496 10.829 -0.2874 -1.1820 -0.2690 52156TIP3 OH227366 9.537 8.560 0.307 0.1729 0.9110 -0.1218 52156TIP3 H127367 9.583 8.481 0.279 0.4735 0.9500 0.2493 52156TIP3 H227368 9.533 8.552 0.403 0.9286 1.7312 -0.0094 52157TIP3 OH227369 8.480 4.972 4.096 0.4484 0.0171 -0.1758 52157TIP3 H127370 8.460 4.880 4.117 -1.1070 0.0108 -1.4829 52157TIP3 H227371 8.575 4.976 4.093 0.6168 -1.0985 1.7544 52158TIP3 OH227372 4.088 11.499 10.366 0.1524 0.0973 -0.3167 52158TIP3 H127373 4.094 11.495 10.271 -1.1098 1.0238 -0.4667 52158TIP3 H227374 4.015 11.560 10.383 1.6368 1.5638 1.2465 52159TIP3 OH227375 11.497 9.355 4.920 0.3505 0.5843 -0.4098 52159TIP3 H127376 11.549 9.421 4.966 1.0077 0.8824 -1.5723 52159TIP3 H227377 11.527 9.358 4.830 -1.5675 0.6595 -1.0938 52160TIP3 OH227378 1.157 9.810 4.955 0.1987 0.2254 0.4265 52160TIP3 H127379 1.185 9.899 4.931 -1.2030 0.5822 0.0084 52160TIP3 H227380 1.122 9.774 4.873 1.1251 -0.8845 0.4944 52161TIP3 OH227381 2.387 11.101 5.447 -0.0343 -0.2402 0.0922 52161TIP3 H127382 2.361 11.024 5.498 -2.1818 -0.3772 -1.0964 52161TIP3 H227383 2.377 11.073 5.356 2.2624 0.4792 -0.4382 52162TIP3 OH227384 7.781 5.311 12.354 -0.1834 -0.1371 0.2628 52162TIP3 H127385 7.806 5.236 12.301 -0.8130 1.1125 -1.9323 52162TIP3 H227386 7.863 5.342 12.392 0.1630 -1.5517 0.7110 52163TIP3 OH227387 0.144 2.040 11.654 -0.4727 0.5190 0.0336 52163TIP3 H127388 0.106 2.114 11.702 -0.9327 0.0307 0.4415 52163TIP3 H227389 0.195 1.992 11.720 1.4962 1.5546 -0.6458 52164TIP3 OH227390 8.140 5.360 14.456 -0.5387 -0.1852 -0.4289 52164TIP3 H127391 8.168 5.316 14.376 -0.1028 -1.2834 0.2944 52164TIP3 H227392 8.064 5.311 14.486 0.8461 -1.5027 1.1984 52165TIP3 OH227393 10.888 11.407 14.634 0.2230 0.0314 0.9396 52165TIP3 H127394 10.862 11.316 14.615 -2.9945 1.3048 -1.8671 52165TIP3 H227395 10.845 11.428 14.717 -2.0995 -0.0907 -0.1364 52166TIP3 OH227396 7.289 6.194 3.192 0.1779 -0.1681 0.4618 52166TIP3 H127397 7.356 6.177 3.126 -0.0840 1.0527 -0.1315 52166TIP3 H227398 7.234 6.115 3.192 -0.9070 0.5074 -2.0854 52167TIP3 OH227399 5.713 2.831 4.321 -0.3684 -0.0854 0.3652 52167TIP3 H127400 5.779 2.771 4.354 -1.1971 -0.1105 2.0818 52167TIP3 H227401 5.667 2.782 4.252 -2.4362 -2.3428 3.1096 52168TIP3 OH227402 1.257 0.495 14.995 -0.6364 -0.3733 0.1019 52168TIP3 H127403 1.256 0.487 14.900 -0.8193 -1.3285 0.1758 52168TIP3 H227404 1.248 0.589 15.011 2.1397 0.1215 -0.8422 52169TIP3 OH227405 9.183 6.158 1.478 0.2396 -0.0640 -0.1800 52169TIP3 H127406 9.175 6.078 1.426 0.8071 -0.0977 -0.2169 52169TIP3 H227407 9.154 6.133 1.566 0.5389 -0.3410 -0.1602 52170TIP3 OH227408 5.352 9.108 12.358 0.2597 -0.1110 -0.1282 52170TIP3 H127409 5.440 9.131 12.328 0.7777 0.0137 1.3741 52170TIP3 H227410 5.315 9.190 12.390 0.7772 -0.6331 2.0075 52171TIP3 OH227411 5.864 1.080 15.261 0.3163 0.0311 0.0901 52171TIP3 H127412 5.939 1.022 15.254 -0.1022 -0.3728 -1.4408 52171TIP3 H227413 5.866 1.132 15.180 -1.9643 -1.1544 -0.8055 52172TIP3 OH227414 2.298 10.353 3.782 0.4099 0.4465 -0.2839 52172TIP3 H127415 2.286 10.440 3.743 -3.4818 1.3401 2.2254 52172TIP3 H227416 2.242 10.296 3.730 -1.9554 0.9050 1.5692 52173TIP3 OH227417 3.400 3.861 0.322 -0.3024 0.9119 0.0324 52173TIP3 H127418 3.494 3.850 0.328 -0.5561 -1.9516 0.0991 52173TIP3 H227419 3.372 3.876 0.412 -0.0086 0.6832 0.1637 52174TIP3 OH227420 2.303 0.296 14.257 -0.1270 0.0522 -0.2401 52174TIP3 H127421 2.261 0.370 14.212 0.0662 1.4482 1.7666 52174TIP3 H227422 2.254 0.287 14.339 1.4433 -0.4082 0.6845 52175TIP3 OH227423 6.138 6.219 4.947 -0.0071 -0.4250 0.2416 52175TIP3 H127424 6.057 6.233 4.898 0.4936 0.7924 -0.2768 52175TIP3 H227425 6.126 6.270 5.028 0.0006 -0.7306 0.4348 52176TIP3 OH227426 11.325 6.172 11.020 0.2458 -0.2013 0.0371 52176TIP3 H127427 11.302 6.134 11.104 0.2086 -1.2403 -0.4224 52176TIP3 H227428 11.417 6.195 11.028 -0.3904 2.3112 1.2787 52177TIP3 OH227429 5.541 3.328 2.082 0.6140 0.0733 -0.5940 52177TIP3 H127430 5.619 3.340 2.136 -0.3636 -0.3981 0.9543 52177TIP3 H227431 5.576 3.304 1.996 2.1795 -0.3319 0.1146 52178TIP3 OH227432 11.098 0.446 9.880 -0.4803 -0.1889 0.4067 52178TIP3 H127433 11.138 0.530 9.900 -1.3930 -0.0702 1.9408 52178TIP3 H227434 11.171 0.383 9.882 0.1998 0.5348 -0.7433 52179TIP3 OH227435 8.460 2.856 10.843 0.0331 -0.0933 0.1778 52179TIP3 H127436 8.440 2.767 10.813 0.6387 0.2119 -1.2330 52179TIP3 H227437 8.416 2.913 10.780 -1.1926 0.6639 1.6337 52180TIP3 OH227438 8.590 0.003 13.152 -0.3861 0.0486 0.1260 52180TIP3 H127439 8.641 0.062 13.208 -1.3495 -1.8868 3.3472 52180TIP3 H227440 8.656 12.074 13.107 0.4423 1.2893 -0.1633 52181TIP3 OH227441 10.202 3.666 14.997 0.8280 -0.1442 -0.1541 52181TIP3 H127442 10.128 3.647 14.939 -0.2674 -1.4546 1.5779 52181TIP3 H227443 10.175 3.744 15.046 0.7564 -0.4187 0.2400 52182TIP3 OH227444 10.524 4.291 13.369 -0.3715 -0.0799 0.3621 52182TIP3 H127445 10.457 4.269 13.304 0.9792 0.9929 -1.4808 52182TIP3 H227446 10.566 4.207 13.389 -1.3244 -0.5442 0.4761 52183TIP3 OH227447 8.245 7.774 12.913 -0.2004 -0.0254 0.1704 52183TIP3 H127448 8.274 7.754 13.001 -1.3696 0.2614 0.6396 52183TIP3 H227449 8.309 7.730 12.856 0.7981 0.1228 1.1353 52184TIP3 OH227450 2.083 10.654 3.152 0.6045 0.2549 -0.3500 52184TIP3 H127451 2.025 10.608 3.092 -1.9434 0.0607 2.0489 52184TIP3 H227452 2.167 10.609 3.144 -0.4098 -1.5116 -1.7233 52185TIP3 OH227453 4.798 2.722 10.378 0.5871 -0.2131 -0.1637 52185TIP3 H127454 4.738 2.714 10.453 -1.4792 -0.1095 -1.7066 52185TIP3 H227455 4.790 2.639 10.332 0.4050 0.3720 -1.2310 52186TIP3 OH227456 1.895 9.455 2.608 -0.0826 0.0202 0.4668 52186TIP3 H127457 1.873 9.492 2.693 0.1448 0.3719 0.3728 52186TIP3 H227458 1.846 9.373 2.604 0.1666 -0.1623 1.0750 52187TIP3 OH227459 0.073 6.811 0.573 -1.0271 -0.3344 -0.2198 52187TIP3 H127460 0.068 6.893 0.524 0.1219 -0.6068 -0.8179 52187TIP3 H227461 0.148 6.823 0.631 -0.5528 -1.1452 -0.6601 52188TIP3 OH227462 4.178 3.801 4.212 -0.3155 0.7519 -0.4611 52188TIP3 H127463 4.133 3.813 4.295 2.9818 0.3355 1.5599 52188TIP3 H227464 4.221 3.716 4.221 0.1312 0.7026 -2.6269 52189TIP3 OH227465 10.663 4.460 4.171 0.4010 -0.2473 -0.8870 52189TIP3 H127466 10.727 4.427 4.234 -0.2303 0.9720 0.4583 52189TIP3 H227467 10.679 4.409 4.091 0.9876 -2.1217 0.3508 52190TIP3 OH227468 3.202 1.081 0.451 -0.4830 -0.3611 -0.1672 52190TIP3 H127469 3.201 1.025 0.528 1.4045 -1.0211 -0.5661 52190TIP3 H227470 3.158 1.030 0.383 -0.3173 -0.6249 -0.0749 52191TIP3 OH227471 10.632 11.052 14.473 -0.3900 -0.5261 0.0735 52191TIP3 H127472 10.610 10.977 14.528 -0.2206 -0.3273 0.4114 52191TIP3 H227473 10.547 11.083 14.440 -0.6242 0.1488 1.2602 52192TIP3 OH227474 1.789 8.526 12.806 -0.4449 0.0169 0.2628 52192TIP3 H127475 1.736 8.447 12.800 -0.3619 -0.0662 0.5703 52192TIP3 H227476 1.754 8.571 12.884 1.5320 -1.2573 1.9947 52193TIP3 OH227477 4.583 9.629 4.924 0.0190 0.2896 0.0886 52193TIP3 H127478 4.582 9.720 4.895 0.4011 1.1435 2.4872 52193TIP3 H227479 4.652 9.626 4.990 1.2589 -2.2110 -1.1865 52194TIP3 OH227480 2.538 2.086 5.946 -0.4774 0.4628 0.1919 52194TIP3 H127481 2.623 2.073 5.905 0.7016 0.5212 2.4697 52194TIP3 H227482 2.504 1.997 5.959 -0.9442 0.4516 -1.0254 52195TIP3 OH227483 4.020 9.442 5.333 -0.3574 -0.0314 -0.5942 52195TIP3 H127484 4.013 9.502 5.259 0.2983 0.9342 0.1076 52195TIP3 H227485 3.941 9.457 5.384 0.0193 0.5934 -0.1762 52196TIP3 OH227486 4.435 4.332 11.597 -0.0621 0.0021 0.0786 52196TIP3 H127487 4.434 4.237 11.588 0.5695 0.0211 -0.2293 52196TIP3 H227488 4.524 4.357 11.576 -0.6199 0.8251 -1.4748 52197TIP3 OH227489 0.764 9.398 2.037 0.1365 -0.1666 0.3608 52197TIP3 H127490 0.720 9.482 2.027 -0.5344 -0.3773 1.4083 52197TIP3 H227491 0.850 9.420 2.074 0.9820 0.2397 -1.6547 52198TIP3 OH227492 10.034 3.177 6.249 -0.4207 0.3082 0.4738 52198TIP3 H127493 9.985 3.121 6.309 -3.0335 2.7409 0.7957 52198TIP3 H227494 10.037 3.128 6.167 -1.7711 -0.7247 1.0024 52199TIP3 OH227495 3.457 3.555 12.586 -0.2999 0.4343 0.1099 52199TIP3 H127496 3.437 3.580 12.496 0.3000 -0.5626 -0.3127 52199TIP3 H227497 3.387 3.595 12.638 -1.3293 0.0119 -0.9127 52200TIP3 OH227498 6.084 3.095 15.230 -0.5269 0.7838 0.2045 52200TIP3 H127499 6.097 3.131 15.318 -2.2883 -0.5393 1.0728 52200TIP3 H227500 6.167 3.051 15.209 1.9530 5.4279 -1.1281 52201TIP3 OH227501 0.268 9.141 4.518 -0.2432 0.0346 -0.6516 52201TIP3 H127502 0.293 9.142 4.611 -0.3493 0.1580 -0.6245 52201TIP3 H227503 0.330 9.200 4.476 0.2055 -0.5041 -0.7628 52202TIP3 OH227504 1.362 5.466 9.718 -0.4129 -0.2259 -0.0030 52202TIP3 H127505 1.365 5.430 9.629 0.0759 -0.5232 0.1259 52202TIP3 H227506 1.279 5.435 9.754 -0.1717 -0.9305 -0.0261 52203TIP3 OH227507 9.670 8.966 2.392 0.2293 0.1524 0.6159 52203TIP3 H127508 9.749 8.949 2.341 0.0123 -0.8144 0.5886 52203TIP3 H227509 9.685 9.052 2.432 -0.0181 1.4419 -1.8916 52204TIP3 OH227510 6.985 8.883 11.554 -0.7808 0.5067 -0.4197 52204TIP3 H127511 6.981 8.789 11.570 1.2960 0.6168 1.1665 52204TIP3 H227512 7.070 8.896 11.512 -1.0726 1.6820 -0.6924 52205TIP3 OH227513 1.403 3.803 0.288 0.1336 -0.2891 0.5009 52205TIP3 H127514 1.342 3.876 0.278 0.2942 -0.1621 0.4538 52205TIP3 H227515 1.388 3.771 0.377 0.6344 0.3137 0.8050 52206TIP3 OH227516 6.014 0.487 2.923 0.1516 0.1781 0.3198 52206TIP3 H127517 6.061 0.561 2.960 0.2425 0.1385 0.2821 52206TIP3 H227518 5.952 0.526 2.862 -2.2148 0.5589 2.7513 52207TIP3 OH227519 7.586 6.719 11.203 -0.1655 -0.3815 0.8948 52207TIP3 H127520 7.609 6.643 11.257 0.9046 -1.0203 -0.3955 52207TIP3 H227521 7.538 6.683 11.129 -0.2189 0.2771 0.5981 52208TIP3 OH227522 0.815 8.881 5.707 -0.6097 -0.3049 0.3849 52208TIP3 H127523 0.800 8.812 5.643 -3.3770 0.3137 0.1998 52208TIP3 H227524 0.758 8.952 5.678 -0.5079 0.7128 2.4922 52209TIP3 OH227525 5.274 5.795 1.033 0.3956 0.2380 -0.1716 52209TIP3 H127526 5.350 5.808 1.090 0.0109 -1.0523 0.6796 52209TIP3 H227527 5.202 5.776 1.093 -0.2094 -0.3163 -1.0452 52210TIP3 OH227528 2.372 11.500 15.005 -0.2813 -0.3118 -0.0123 52210TIP3 H127529 2.276 11.504 15.009 -0.2883 -0.0123 -0.3480 52210TIP3 H227530 2.399 11.471 15.092 -0.6097 1.0158 0.5533 52211TIP3 OH227531 6.846 8.594 10.843 -0.3846 0.4566 0.1526 52211TIP3 H127532 6.867 8.687 10.851 -1.5555 0.7600 -0.0343 52211TIP3 H227533 6.800 8.587 10.759 0.1264 -0.3800 -0.0668 52212TIP3 OH227534 7.916 8.700 12.884 0.2802 -0.1908 -0.0690 52212TIP3 H127535 7.913 8.752 12.964 0.8687 0.0903 -0.2287 52212TIP3 H227536 7.986 8.636 12.898 1.6415 1.0268 -1.0469 52213TIP3 OH227537 10.968 11.009 14.841 -0.0840 0.3296 0.6315 52213TIP3 H127538 11.029 11.076 14.874 -0.4158 0.6195 0.6523 52213TIP3 H227539 10.897 11.007 14.905 0.1162 -0.3255 0.8405 52214TIP3 OH227540 11.047 2.874 4.764 0.4633 0.2267 0.0429 52214TIP3 H127541 10.958 2.908 4.754 -1.0051 -2.7589 1.6534 52214TIP3 H227542 11.060 2.819 4.687 0.7694 0.3807 -0.0156 52215TIP3 OH227543 12.085 8.669 5.265 0.1469 -0.3449 -0.1506 52215TIP3 H127544 12.092 8.600 5.331 -0.3286 -0.9131 -0.6771 52215TIP3 H227545 12.120 8.629 5.185 -1.2170 -0.3938 -0.7496 52216TIP3 OH227546 9.703 9.080 10.501 -0.1056 0.4028 -0.1433 52216TIP3 H127547 9.656 9.153 10.459 -2.3384 -1.3632 -0.9100 52216TIP3 H227548 9.687 9.005 10.444 1.8852 -0.8029 0.7718 52217TIP3 OH227549 10.026 2.393 11.718 -0.3987 -0.1548 0.6452 52217TIP3 H127550 10.045 2.322 11.780 0.9818 -0.6682 -0.3151 52217TIP3 H227551 9.935 2.378 11.692 -1.0568 0.1503 2.6002 52218TIP3 OH227552 3.145 9.178 10.085 -0.0543 0.0987 -0.1069 52218TIP3 H127553 3.199 9.099 10.080 -0.1282 -0.0057 0.5529 52218TIP3 H227554 3.164 9.226 10.005 0.6226 -0.1949 -0.1284 52219TIP3 OH227555 2.043 11.346 6.003 -0.1337 -0.1056 -0.3093 52219TIP3 H127556 2.009 11.433 6.022 0.8763 0.3899 -0.6794 52219TIP3 H227557 1.974 11.286 6.031 -1.1088 0.8347 -0.6564 52220TIP3 OH227558 6.740 11.262 11.919 0.1111 -0.1939 -0.3277 52220TIP3 H127559 6.739 11.346 11.965 -1.2418 -1.6741 2.6365 52220TIP3 H227560 6.656 11.259 11.873 -0.1526 -0.1787 0.1440 52221TIP3 OH227561 3.539 5.086 1.159 -0.1058 0.3252 -0.5647 52221TIP3 H127562 3.576 5.158 1.107 1.0929 1.0952 1.2703 52221TIP3 H227563 3.548 5.115 1.250 0.1918 -2.0642 0.2200 52222TIP3 OH227564 6.819 2.742 11.204 -0.1917 -0.5662 0.0642 52222TIP3 H127565 6.898 2.789 11.178 -0.6869 -0.4885 -1.3905 52222TIP3 H227566 6.806 2.766 11.296 -0.3862 2.1627 -0.5888 52223TIP3 OH227567 7.884 10.384 12.395 0.0531 -0.1347 0.2838 52223TIP3 H127568 7.890 10.464 12.447 -0.9212 -0.1976 0.5066 52223TIP3 H227569 7.828 10.408 12.321 1.6877 0.0531 -0.9604 52224TIP3 OH227570 1.633 7.491 12.891 0.2348 0.2916 -0.0301 52224TIP3 H127571 1.646 7.437 12.814 1.6233 2.3145 -1.3147 52224TIP3 H227572 1.603 7.575 12.856 1.0804 1.3239 1.6049 52225TIP3 OH227573 7.435 11.526 2.158 0.1797 0.4417 1.3090 52225TIP3 H127574 7.405 11.454 2.214 -0.6496 -0.3434 -0.1038 52225TIP3 H227575 7.363 11.543 2.098 1.7350 -0.1578 -0.8869 52226TIP3 OH227576 7.318 11.267 3.893 -0.3323 0.6578 -0.2624 52226TIP3 H127577 7.352 11.352 3.920 0.5928 0.2896 -0.2151 52226TIP3 H227578 7.225 11.270 3.916 0.0580 0.9952 1.4501 52227TIP3 OH227579 11.939 10.213 2.205 0.0362 0.0870 0.2044 52227TIP3 H127580 12.013 10.163 2.171 0.8302 0.0999 1.8746 52227TIP3 H227581 11.946 10.207 2.300 -1.5020 0.9852 0.4146 52228TIP3 OH227582 5.475 5.752 11.251 0.0230 -0.2705 0.8030 52228TIP3 H127583 5.410 5.754 11.320 0.3672 -1.0284 1.1603 52228TIP3 H227584 5.424 5.754 11.170 -0.3532 1.7770 1.0216 52229TIP3 OH227585 7.819 4.405 4.631 0.2488 -0.6727 -0.4021 52229TIP3 H127586 7.879 4.366 4.695 1.8810 -1.1616 -2.1384 52229TIP3 H227587 7.859 4.488 4.608 -0.0099 -0.7708 -1.2242 52230TIP3 OH227588 6.145 6.413 2.388 -0.0529 0.3857 0.2251 52230TIP3 H127589 6.171 6.492 2.340 -0.4412 0.3871 0.0169 52230TIP3 H227590 6.226 6.383 2.429 -0.2104 1.8747 1.7525 52231TIP3 OH227591 6.986 2.992 13.001 0.3708 1.0063 0.4292 52231TIP3 H127592 6.911 3.008 12.943 -0.5122 2.1602 1.8285 52231TIP3 H227593 7.011 2.901 12.982 -1.9280 0.2913 0.4908 52232TIP3 OH227594 10.155 4.896 3.330 0.2710 -0.1952 -0.0640 52232TIP3 H127595 10.212 4.901 3.406 1.3383 1.6939 -0.9130 52232TIP3 H227596 10.193 4.957 3.267 -1.2138 -0.8499 -1.6901 52233TIP3 OH227597 12.047 9.648 0.744 0.0405 0.0512 -0.2041 52233TIP3 H127598 12.053 9.644 0.840 0.8258 -0.6853 -0.2761 52233TIP3 H227599 0.005 9.607 0.713 -0.1993 0.2973 -1.1881 52234TIP3 OH227600 4.902 10.860 3.142 -0.2334 0.1588 -0.0075 52234TIP3 H127601 4.909 10.953 3.165 0.6851 0.4327 -1.3011 52234TIP3 H227602 4.962 10.815 3.201 -0.0398 0.5010 0.0574 52235TIP3 OH227603 4.480 7.767 15.383 -0.2229 -0.1146 0.3022 52235TIP3 H127604 4.465 7.833 15.315 0.8099 -1.2741 -1.1045 52235TIP3 H227605 4.566 7.789 15.418 -1.5864 1.7556 2.8181 52236TIP3 OH227606 2.652 5.109 1.224 -0.0246 -0.1988 0.0453 52236TIP3 H127607 2.605 5.114 1.141 -0.3161 0.0499 0.2215 52236TIP3 H227608 2.738 5.072 1.202 -0.4553 -1.0511 -0.2118 52237TIP3 OH227609 11.851 1.935 0.854 -0.0075 -0.5380 0.1201 52237TIP3 H127610 11.789 1.908 0.787 0.6463 -1.2583 -0.2021 52237TIP3 H227611 11.808 2.008 0.899 -0.8289 -0.6479 -0.4825 52238TIP3 OH227612 8.803 5.287 11.621 0.3293 -0.4845 -0.2049 52238TIP3 H127613 8.752 5.345 11.564 1.4617 0.6617 -0.1128 52238TIP3 H227614 8.875 5.342 11.651 -0.1521 -1.0888 2.2389 52239TIP3 OH227615 8.364 8.127 13.544 -0.4157 -0.0270 -0.4946 52239TIP3 H127616 8.428 8.177 13.493 -0.2886 -0.1959 -0.4992 52239TIP3 H227617 8.281 8.139 13.498 -0.6454 1.2031 0.1726 52240TIP3 OH227618 3.070 3.616 14.629 0.4658 -0.0017 -0.1815 52240TIP3 H127619 3.142 3.570 14.586 0.1984 0.2493 -0.8998 52240TIP3 H227620 2.991 3.567 14.602 0.0594 1.4543 -1.7958 52241TIP3 OH227621 8.774 11.941 13.709 -0.2242 0.0019 -0.1074 52241TIP3 H127622 8.866 11.959 13.729 0.2737 -0.5148 -1.7821 52241TIP3 H227623 8.735 12.028 13.700 0.6165 0.2749 -1.4874 52242TIP3 OH227624 10.893 2.671 2.680 -0.6706 -0.3540 0.6072 52242TIP3 H127625 10.801 2.697 2.680 -0.6567 -0.2582 1.4526 52242TIP3 H227626 10.938 2.742 2.726 -0.3723 -1.0196 1.3681 52243TIP3 OH227627 3.086 1.175 0.883 0.1659 -0.3110 -0.1314 52243TIP3 H127628 3.002 1.154 0.842 -0.1062 -1.4431 0.9414 52243TIP3 H227629 3.150 1.122 0.834 -0.2214 -2.0375 1.1376 52244TIP3 OH227630 0.655 2.965 0.628 -0.0936 0.1067 0.1101 52244TIP3 H127631 0.596 2.925 0.692 -0.6659 0.6534 -0.0748 52244TIP3 H227632 0.606 3.038 0.591 1.0729 1.2480 0.7311 52245TIP3 OH227633 10.162 8.982 0.218 -0.1306 0.4686 0.4345 52245TIP3 H127634 10.215 9.059 0.198 1.9590 -0.9015 0.4780 52245TIP3 H227635 10.140 8.992 0.311 1.0689 0.5059 0.7343 52246TIP3 OH227636 10.334 0.176 11.665 0.0860 -0.4691 0.0120 52246TIP3 H127637 10.402 0.238 11.693 -1.1916 0.0566 2.2140 52246TIP3 H227638 10.313 0.203 11.576 0.4185 1.5350 0.4840 52247TIP3 OH227639 0.118 2.971 10.453 -0.0180 0.1679 0.1190 52247TIP3 H127640 0.168 3.053 10.455 1.7775 -0.8290 -1.3628 52247TIP3 H227641 0.141 2.926 10.534 -0.6436 0.8884 0.7130 52248TIP3 OH227642 2.827 3.521 3.688 0.1352 -0.3714 0.1456 52248TIP3 H127643 2.862 3.483 3.608 0.8083 -0.3994 0.4532 52248TIP3 H227644 2.902 3.528 3.747 -0.3942 -0.5772 0.8621 52249TIP3 OH227645 1.635 1.071 6.315 -0.1674 -0.2702 -0.4889 52249TIP3 H127646 1.676 1.005 6.369 -0.0272 -0.9830 -1.4480 52249TIP3 H227647 1.699 1.142 6.311 -1.2677 1.0598 2.5413 52250TIP3 OH227648 0.289 10.355 1.146 0.4249 -0.6477 -0.1217 52250TIP3 H127649 0.297 10.378 1.238 0.2541 -0.3040 -0.1905 52250TIP3 H227650 0.379 10.349 1.115 0.4957 -1.3047 0.1959 52251TIP3 OH227651 2.999 11.919 4.452 0.3683 0.1285 -0.5737 52251TIP3 H127652 3.072 11.908 4.392 -0.5000 0.4331 -1.7264 52251TIP3 H227653 2.959 11.832 4.458 0.4963 0.0827 -0.3854 52252TIP3 OH227654 2.046 11.077 14.687 -0.1436 0.2763 0.0158 52252TIP3 H127655 1.953 11.057 14.676 -0.1493 0.0390 0.4693 52252TIP3 H227656 2.081 11.076 14.598 -1.0265 2.6842 -0.4151 52253TIP3 OH227657 9.920 10.415 12.405 -0.1599 0.2332 0.6520 52253TIP3 H127658 9.984 10.390 12.339 0.1598 2.4142 0.0478 52253TIP3 H227659 9.971 10.458 12.474 -0.6675 -0.6267 1.5928 52254TIP3 OH227660 5.511 0.054 3.598 0.2126 0.4910 -0.0192 52254TIP3 H127661 5.456 0.003 3.539 -0.3709 0.6641 0.3651 52254TIP3 H227662 5.579 12.116 3.626 0.7332 0.5151 -1.1643 52255TIP3 OH227663 1.717 5.919 4.580 0.5149 0.7258 0.3583 52255TIP3 H127664 1.721 5.825 4.567 -0.7373 0.6708 0.2553 52255TIP3 H227665 1.637 5.946 4.535 0.8430 1.8332 0.4104 52256TIP3 OH227666 4.241 3.748 4.540 -0.4177 0.1289 0.2442 52256TIP3 H127667 4.164 3.693 4.525 -0.8422 0.6936 0.3273 52256TIP3 H227668 4.261 3.737 4.633 0.9181 -1.7003 -0.2178 52257TIP3 OH227669 8.713 3.388 4.198 0.5159 0.0397 0.0745 52257TIP3 H127670 8.793 3.384 4.251 0.9582 1.2146 -0.4602 52257TIP3 H227671 8.741 3.357 4.111 0.9714 2.4381 -0.7116 52258TIP3 OH227672 6.583 2.831 9.609 -0.0119 0.3625 0.5007 52258TIP3 H127673 6.514 2.819 9.544 0.6474 1.3810 -0.4388 52258TIP3 H227674 6.546 2.799 9.691 -1.2012 -0.0889 -0.1941 52259TIP3 OH227675 5.590 8.904 13.916 -0.4129 0.0982 -0.5307 52259TIP3 H127676 5.682 8.890 13.896 -0.0326 1.4597 0.1828 52259TIP3 H227677 5.566 8.831 13.972 0.6798 0.5876 0.6149 52260TIP3 OH227678 11.094 2.271 1.609 -0.2009 0.0146 -0.3410 52260TIP3 H127679 11.087 2.196 1.668 1.4070 2.0001 2.6562 52260TIP3 H227680 11.184 2.302 1.621 -0.5807 1.9894 -2.0387 52261TIP3 OH227681 9.064 7.532 14.914 0.0670 -0.2383 -0.3661 52261TIP3 H127682 9.126 7.599 14.944 0.2202 -0.1633 -0.8480 52261TIP3 H227683 9.027 7.567 14.833 0.8298 -1.1264 -1.1321 52262TIP3 OH227684 5.249 4.361 11.558 0.3809 -0.5978 -0.2318 52262TIP3 H127685 5.330 4.345 11.606 -0.5393 -0.4856 1.4342 52262TIP3 H227686 5.225 4.275 11.522 -1.0289 -1.7338 3.0399 52263TIP3 OH227687 3.385 11.780 10.166 -0.0341 0.0282 -0.2211 52263TIP3 H127688 3.422 11.730 10.093 0.9189 0.9446 -0.3944 52263TIP3 H227689 3.290 11.778 10.151 0.1441 0.1534 -1.4612 52264TIP3 OH227690 0.460 4.502 3.433 -0.2573 -0.1319 0.1581 52264TIP3 H127691 0.441 4.440 3.363 -1.5513 -0.4353 0.7457 52264TIP3 H227692 0.437 4.588 3.396 0.1695 -0.1574 -0.1721 52265TIP3 OH227693 2.461 10.699 2.597 -0.1495 -0.0548 -0.1281 52265TIP3 H127694 2.479 10.791 2.614 -0.3680 0.0073 -0.2322 52265TIP3 H227695 2.375 10.698 2.555 -0.6764 -0.3899 0.9170 52266TIP3 OH227696 8.587 5.183 2.305 -0.1059 0.8313 -0.3528 52266TIP3 H127697 8.535 5.206 2.228 -1.3395 -1.1291 -0.1796 52266TIP3 H227698 8.543 5.229 2.378 -2.0788 -1.2672 -0.1159 52267TIP3 OH227699 1.924 7.176 12.040 -0.1275 0.1119 0.2571 52267TIP3 H127700 1.852 7.161 11.979 0.3747 -2.1444 0.1234 52267TIP3 H227701 1.966 7.091 12.048 2.8834 1.4658 -0.0841 52268TIP3 OH227702 8.915 10.353 12.719 0.0691 -0.5289 -0.1986 52268TIP3 H127703 8.856 10.323 12.650 -0.7862 2.6460 -1.0244 52268TIP3 H227704 8.858 10.370 12.794 0.8232 -2.7597 0.9782 52269TIP3 OH227705 8.266 4.749 15.182 -0.3169 -0.2389 -0.3286 52269TIP3 H127706 8.347 4.799 15.173 1.0136 -1.9272 1.3305 52269TIP3 H227707 8.218 4.795 15.251 -1.2404 1.2627 -1.9042 52270TIP3 OH227708 7.580 11.446 9.483 -0.4180 0.4935 0.0864 52270TIP3 H127709 7.639 11.418 9.413 0.7061 1.0464 0.7809 52270TIP3 H227710 7.496 11.461 9.439 0.1757 0.5287 -1.0851 52271TIP3 OH227711 2.371 2.317 11.992 -0.2919 -0.5047 0.1837 52271TIP3 H127712 2.319 2.397 11.990 -1.7251 -1.3955 0.1390 52271TIP3 H227713 2.328 2.262 12.057 1.6431 -0.6333 1.4395 52272TIP3 OH227714 10.323 0.368 14.175 0.2535 0.1450 -0.5308 52272TIP3 H127715 10.247 0.394 14.123 -1.4803 -0.8958 1.3362 52272TIP3 H227716 10.310 0.409 14.260 0.2522 -2.2692 0.7335 52273TIP3 OH227717 0.742 0.137 13.930 0.2746 -0.3274 -0.1184 52273TIP3 H127718 0.809 0.074 13.905 -0.6968 -1.8894 1.0872 52273TIP3 H227719 0.777 0.182 14.006 0.8678 0.4726 -0.8391 52274TIP3 OH227720 3.956 5.797 1.852 0.6858 -0.1331 -0.2653 52274TIP3 H127721 4.016 5.736 1.810 0.4822 -0.5024 -0.0267 52274TIP3 H227722 3.915 5.844 1.780 1.7848 0.6386 -0.4132 52275TIP3 OH227723 9.511 3.758 2.320 0.1420 -0.2229 -0.2043 52275TIP3 H127724 9.531 3.669 2.350 -1.3737 -0.5341 -0.0319 52275TIP3 H227725 9.453 3.793 2.388 1.3486 1.2129 0.1418 52276TIP3 OH227726 8.439 7.871 13.608 -0.0558 0.3017 0.2104 52276TIP3 H127727 8.436 7.963 13.582 1.5269 -0.0353 -1.2678 52276TIP3 H227728 8.432 7.874 13.704 -0.3426 1.9269 0.1744 52277TIP3 OH227729 7.724 5.450 10.394 -0.1712 -0.2410 -0.0162 52277TIP3 H127730 7.671 5.374 10.368 -1.6131 0.3144 1.2341 52277TIP3 H227731 7.799 5.411 10.440 -0.9532 -0.9061 0.7180 52278TIP3 OH227732 8.760 8.542 14.033 -0.5065 0.2549 -0.0863 52278TIP3 H127733 8.833 8.500 13.988 -0.0916 -0.0828 0.8816 52278TIP3 H227734 8.793 8.629 14.056 -1.0443 0.7995 -1.2423 52279TIP3 OH227735 2.323 6.097 11.486 0.0128 0.3540 0.0316 52279TIP3 H127736 2.261 6.080 11.416 0.7709 -1.5527 -0.2391 52279TIP3 H227737 2.398 6.139 11.443 0.3357 -0.5029 -0.2491 52280TIP3 OH227738 10.532 6.155 0.457 0.2351 0.4231 0.3834 52280TIP3 H127739 10.511 6.186 0.546 0.0843 1.9155 -0.1401 52280TIP3 H227740 10.458 6.185 0.404 0.0277 -0.9725 -0.1769 52281TIP3 OH227741 0.098 10.969 13.773 0.5899 -0.3380 0.0931 52281TIP3 H127742 0.072 10.974 13.681 1.4616 0.1178 -0.1385 52281TIP3 H227743 0.093 10.876 13.795 -0.1597 -0.3832 -0.2474 52282TIP3 OH227744 11.132 3.144 9.788 -0.0236 0.2672 -0.0214 52282TIP3 H127745 11.187 3.179 9.718 -1.4867 1.7838 -0.4948 52282TIP3 H227746 11.128 3.050 9.771 1.9103 0.2025 -0.2996 52283TIP3 OH227747 12.117 9.461 11.090 -0.4858 0.2709 -0.3861 52283TIP3 H127748 12.023 9.443 11.081 -0.5426 -0.0225 0.6788 52283TIP3 H227749 0.022 9.479 11.000 -1.4039 -0.3739 -0.8367 52284TIP3 OH227750 3.263 9.994 14.410 -0.1778 -0.1267 -0.0349 52284TIP3 H127751 3.200 10.059 14.440 0.2586 -0.2043 1.0883 52284TIP3 H227752 3.331 10.046 14.366 -0.8289 -0.0138 -0.9239 52285TIP3 OH227753 8.393 10.432 0.366 -0.0030 0.3639 -0.3160 52285TIP3 H127754 8.330 10.452 0.435 0.9312 0.4405 0.5360 52285TIP3 H227755 8.369 10.344 0.336 1.1934 -0.8240 1.9952 52286TIP3 OH227756 0.127 6.538 7.198 0.0525 0.6375 0.4686 52286TIP3 H127757 0.140 6.491 7.116 -0.4959 -0.5214 1.0150 52286TIP3 H227758 0.215 6.559 7.228 0.2945 0.2094 0.0684 52287TIP3 OH227759 4.668 10.149 12.980 -0.4705 -0.4130 -0.3768 52287TIP3 H127760 4.715 10.231 12.965 0.0159 -0.7679 -0.8046 52287TIP3 H227761 4.677 10.101 12.898 -2.0573 -0.2544 -0.6820 52288TIP3 OH227762 5.663 4.438 14.118 0.0361 -0.1640 0.0367 52288TIP3 H127763 5.758 4.437 14.109 0.0257 -1.4369 -0.1039 52288TIP3 H227764 5.648 4.446 14.212 0.2904 -0.7591 0.1294 52289TIP3 OH227765 1.821 3.925 12.079 0.2319 -0.0792 -0.2599 52289TIP3 H127766 1.759 3.996 12.061 -0.9361 -0.8958 0.4042 52289TIP3 H227767 1.767 3.846 12.081 1.6079 -1.1361 -1.7825 52290TIP3 OH227768 1.865 6.130 12.774 0.3154 0.2647 0.0799 52290TIP3 H127769 1.810 6.142 12.851 0.5043 1.8887 -0.0033 52290TIP3 H227770 1.949 6.100 12.809 -0.2260 -1.0329 0.3077 52291TIP3 OH227771 10.539 2.302 0.606 -0.0770 0.7569 -0.0557 52291TIP3 H127772 10.624 2.314 0.647 0.2333 -0.4558 -0.2865 52291TIP3 H227773 10.553 2.230 0.544 -1.1463 0.8736 -0.4522 52292TIP3 OH227774 6.837 2.818 14.972 0.1398 0.6380 0.0694 52292TIP3 H127775 6.751 2.842 14.936 -0.1335 -0.5998 -0.1712 52292TIP3 H227776 6.887 2.899 14.972 -0.2199 0.9389 -2.0849 52293TIP3 OH227777 9.834 9.156 14.825 -0.0098 0.1085 1.2125 52293TIP3 H127778 9.847 9.238 14.778 -0.0859 0.5379 1.9275 52293TIP3 H227779 9.739 9.143 14.828 -0.0446 0.4553 1.8588 52294TIP3 OH227780 2.782 11.834 14.889 -0.6792 -0.1393 0.1337 52294TIP3 H127781 2.796 11.830 14.984 -1.1313 0.4204 0.2290 52294TIP3 H227782 2.707 11.777 14.873 -1.2971 0.6355 0.2611 52295TIP3 OH227783 9.852 7.122 4.534 -0.0409 -0.0603 -0.0699 52295TIP3 H127784 9.861 7.186 4.464 2.8573 -0.6868 -0.4153 52295TIP3 H227785 9.873 7.170 4.614 -2.1581 0.3663 0.2889 52296TIP3 OH227786 3.904 5.015 12.114 -0.0799 -0.2643 0.5427 52296TIP3 H127787 3.842 5.030 12.185 0.1126 2.1826 0.2689 52296TIP3 H227788 3.968 4.955 12.151 -1.3684 -1.0936 1.5493 52297TIP3 OH227789 0.852 1.173 2.780 -0.3926 1.0395 -0.4895 52297TIP3 H127790 0.928 1.147 2.729 -0.5642 1.3798 -0.9276 52297TIP3 H227791 0.888 1.205 2.863 -0.2549 -2.2952 0.8942 52298TIP3 OH227792 7.754 6.891 11.354 -0.0008 -0.5273 0.3477 52298TIP3 H127793 7.684 6.844 11.308 0.2638 -0.2227 -0.3877 52298TIP3 H227794 7.831 6.834 11.345 0.6193 0.5064 -1.5471 52299TIP3 OH227795 5.462 0.649 5.129 -0.4297 0.5131 -0.3540 52299TIP3 H127796 5.512 0.718 5.172 1.2551 0.7694 -2.5462 52299TIP3 H227797 5.492 0.651 5.038 0.5180 -3.7978 -0.3363 52300TIP3 OH227798 1.548 3.393 3.842 -0.2882 -0.5634 0.0199 52300TIP3 H127799 1.488 3.321 3.862 -0.5759 -0.6311 -1.0359 52300TIP3 H227800 1.601 3.402 3.922 -2.6165 0.4689 1.5667 52301TIP3 OH227801 3.047 7.658 13.042 0.1609 0.0963 -0.2336 52301TIP3 H127802 3.082 7.716 12.974 -0.5256 0.4426 -0.3018 52301TIP3 H227803 3.030 7.716 13.116 -1.3110 0.1572 -0.5837 52302TIP3 OH227804 11.143 3.519 13.345 -0.1562 -0.3844 -0.4409 52302TIP3 H127805 11.173 3.515 13.254 0.5462 1.2616 -0.3095 52302TIP3 H227806 11.123 3.611 13.360 -0.1847 -0.6141 1.1083 52303TIP3 OH227807 3.496 3.088 14.892 -0.0049 -0.0617 0.2726 52303TIP3 H127808 3.566 3.140 14.932 0.2508 -0.7367 0.7006 52303TIP3 H227809 3.528 3.071 14.803 0.1036 0.1388 0.2707 52304TIP3 OH227810 8.475 1.312 0.479 -0.5567 -0.7090 -0.0758 52304TIP3 H127811 8.384 1.303 0.508 -0.6846 -0.8581 -0.5093 52304TIP3 H227812 8.526 1.316 0.560 -1.0751 0.8959 0.2017 52305TIP3 OH227813 2.406 9.014 14.434 -0.1254 -0.2243 0.2051 52305TIP3 H127814 2.336 8.984 14.493 -0.4827 -0.1868 -0.1891 52305TIP3 H227815 2.385 9.106 14.418 -1.3200 -0.7640 -1.7139 52306TIP3 OH227816 3.377 0.896 0.213 -0.0244 0.0026 -0.0601 52306TIP3 H127817 3.289 0.924 0.237 0.2698 0.1647 0.9088 52306TIP3 H227818 3.377 0.891 0.118 -1.1351 -0.1927 -0.0539 52307TIP3 OH227819 6.223 0.410 4.135 0.2377 -0.0340 -0.0553 52307TIP3 H127820 6.173 0.457 4.068 3.6469 -0.5005 -3.3082 52307TIP3 H227821 6.208 0.317 4.115 0.9682 -0.1859 0.0687 52308TIP3 OH227822 11.555 2.683 13.642 0.5100 0.1384 -0.3390 52308TIP3 H127823 11.624 2.698 13.577 -0.4154 1.1013 -1.1350 52308TIP3 H227824 11.534 2.771 13.674 0.2254 -0.2319 0.5033 52309TIP3 OH227825 1.341 8.231 11.268 -0.0030 -0.2942 0.3583 52309TIP3 H127826 1.308 8.321 11.259 0.0543 -0.2321 0.7088 52309TIP3 H227827 1.265 8.176 11.253 0.4037 -0.2946 -2.1396 52310TIP3 OH227828 10.710 9.899 14.067 -0.0261 -0.5296 -0.0209 52310TIP3 H127829 10.700 9.956 13.990 -0.4897 -0.5042 0.0498 52310TIP3 H227830 10.727 9.812 14.031 -0.0762 -0.4862 -0.1510 52311TIP3 OH227831 0.288 9.872 1.007 0.1342 0.6833 0.4932 52311TIP3 H127832 0.324 9.876 1.095 -0.2699 3.0089 0.6240 52311TIP3 H227833 0.238 9.791 1.005 -0.2156 0.7969 2.5563 52312TIP3 OH227834 11.104 8.969 10.088 0.4807 -0.1433 -0.0298 52312TIP3 H127835 11.107 9.040 10.024 1.4628 -0.7931 -0.7217 52312TIP3 H227836 11.073 8.893 10.039 1.2571 -0.6538 0.2440 52313TIP3 OH227837 0.126 4.743 13.585 0.2243 0.0560 -1.1480 52313TIP3 H127838 0.047 4.747 13.638 1.1797 0.2460 0.3217 52313TIP3 H227839 0.144 4.649 13.576 -0.3245 0.0029 -1.7541 52314TIP3 OH227840 10.960 11.536 13.283 0.1406 0.1035 -0.2021 52314TIP3 H127841 10.934 11.629 13.285 -0.3982 -0.0527 0.6075 52314TIP3 H227842 10.881 11.489 13.309 0.6379 -0.5315 0.1764 52315TIP3 OH227843 2.161 7.350 0.229 0.0302 0.3203 0.1612 52315TIP3 H127844 2.074 7.357 0.189 -0.4232 -3.4988 0.1003 52315TIP3 H227845 2.221 7.374 0.158 -0.8912 0.6925 -0.5278 52316TIP3 OH227846 5.321 0.278 10.685 -0.0132 0.6909 0.1447 52316TIP3 H127847 5.354 0.236 10.764 -0.2888 -1.4976 -0.8214 52316TIP3 H227848 5.397 0.285 10.628 -0.3005 -0.2399 -0.3833 52317TIP3 OH227849 11.663 11.320 0.034 -0.0226 0.0603 0.1082 52317TIP3 H127850 11.743 11.267 0.036 -0.7084 -0.9974 0.4959 52317TIP3 H227851 11.664 11.361 15.409 1.6865 1.2790 0.6626 52318TIP3 OH227852 2.555 8.248 6.349 -0.3358 0.8227 -0.4188 52318TIP3 H127853 2.585 8.158 6.364 0.0994 1.2053 1.2132 52318TIP3 H227854 2.616 8.283 6.284 0.8171 0.5841 0.5014 52319TIP3 OH227855 1.934 2.471 11.590 0.4222 -0.6604 -0.5588 52319TIP3 H127856 1.963 2.557 11.619 0.5096 -0.5213 -1.0426 52319TIP3 H227857 1.878 2.489 11.515 0.2410 -1.0111 -0.5080 52320TIP3 OH227858 11.938 1.292 1.904 0.8069 0.1460 -0.0714 52320TIP3 H127859 11.871 1.226 1.886 0.6954 0.6703 -1.7002 52320TIP3 H227860 12.004 1.245 1.956 0.1420 -0.9181 -0.1557 52321TIP3 OH227861 3.768 2.854 0.735 0.4025 -0.0629 -0.2147 52321TIP3 H127862 3.779 2.860 0.830 -1.4535 -1.4766 0.1533 52321TIP3 H227863 3.821 2.926 0.700 2.9562 -0.8705 1.6999 52322TIP3 OH227864 7.214 10.990 10.453 -0.3923 0.4800 -0.3912 52322TIP3 H127865 7.291 10.935 10.437 -1.6727 -1.3240 -0.5717 52322TIP3 H227866 7.164 10.942 10.519 -2.3832 0.5645 -1.7734 52323TIP3 OH227867 7.260 3.768 2.942 0.8925 0.0449 0.0378 52323TIP3 H127868 7.320 3.713 2.993 1.4959 0.7643 0.1076 52323TIP3 H227869 7.192 3.707 2.913 2.2040 -1.0213 -0.9306 52324TIP3 OH227870 9.008 10.724 1.142 0.3686 0.2097 0.8424 52324TIP3 H127871 9.081 10.736 1.203 -0.3737 0.7853 1.6475 52324TIP3 H227872 9.049 10.692 1.062 1.3406 -0.8467 1.7258 52325TIP3 OH227873 4.994 11.327 14.994 0.3213 0.4782 0.3974 52325TIP3 H127874 4.998 11.400 15.055 1.1011 1.9257 -1.2785 52325TIP3 H227875 5.073 11.335 14.941 -1.0628 0.2810 -1.8343 52326TIP3 OH227876 5.113 10.877 14.303 0.8256 -0.6170 0.3695 52326TIP3 H127877 5.034 10.822 14.308 0.2960 0.2511 3.4256 52326TIP3 H227878 5.173 10.827 14.247 -2.4658 -0.3784 -3.8709 52327TIP3 OH227879 1.041 2.134 1.048 0.0606 -0.1732 0.1662 52327TIP3 H127880 1.099 2.210 1.052 1.2228 -0.8593 -2.0073 52327TIP3 H227881 1.021 2.124 0.955 -0.4397 -2.2569 0.4497 52328TIP3 OH227882 4.861 7.648 12.826 0.3701 -0.7044 0.3092 52328TIP3 H127883 4.935 7.659 12.766 0.9775 1.4318 1.3422 52328TIP3 H227884 4.841 7.736 12.855 -2.5157 -1.2484 0.2370 52329TIP3 OH227885 11.866 10.356 14.764 -0.0380 -0.0125 -0.1462 52329TIP3 H127886 11.924 10.282 14.780 0.3902 0.1999 -0.6849 52329TIP3 H227887 11.920 10.419 14.716 -0.9084 -0.0969 -1.2747 52330TIP3 OH227888 5.721 8.354 9.327 0.0026 -0.7683 0.1125 52330TIP3 H127889 5.654 8.345 9.259 -0.1459 -0.0683 0.1537 52330TIP3 H227890 5.690 8.426 9.381 0.9953 -0.1538 -0.1098 52331TIP3 OH227891 11.707 0.845 1.101 -0.4312 -0.1570 -0.1335 52331TIP3 H127892 11.644 0.911 1.128 1.8413 1.4674 1.5819 52331TIP3 H227893 11.699 0.775 1.166 1.0602 1.1270 1.5182 52332TIP3 OH227894 0.711 8.683 13.617 0.0425 -0.1280 -0.3458 52332TIP3 H127895 0.681 8.677 13.526 -0.9973 -0.4072 -0.0020 52332TIP3 H227896 0.684 8.770 13.645 -2.2471 -1.0509 0.5487 52333TIP3 OH227897 1.791 10.649 14.679 0.4117 -0.7859 -0.1439 52333TIP3 H127898 1.727 10.590 14.719 0.5710 -0.7223 0.2124 52333TIP3 H227899 1.825 10.602 14.604 0.8728 -1.3331 0.4017 52334TIP3 OH227900 7.444 0.007 10.173 0.0406 -0.4527 -0.0259 52334TIP3 H127901 7.373 12.086 10.218 1.3662 -2.4350 0.2272 52334TIP3 H227902 7.515 0.010 10.237 1.3240 -1.6379 -1.3328 52335TIP3 OH227903 9.739 2.541 14.045 -0.7520 0.3648 0.2559 52335TIP3 H127904 9.659 2.573 14.004 0.4583 1.8348 -1.0753 52335TIP3 H227905 9.754 2.455 14.006 -0.4381 1.0978 -1.3085 52336TIP3 OH227906 11.013 5.107 3.617 -0.0910 0.2813 -0.1374 52336TIP3 H127907 11.088 5.055 3.647 -0.0249 0.4443 -0.0234 52336TIP3 H227908 10.948 5.041 3.592 0.1853 0.1352 -0.4862 52337TIP3 OH227909 4.499 10.635 11.886 0.5010 0.2650 -0.1911 52337TIP3 H127910 4.467 10.723 11.868 -0.5656 0.0898 0.7622 52337TIP3 H227911 4.476 10.619 11.977 0.4156 -1.1105 -0.4294 52338TIP3 OH227912 9.558 4.062 3.338 -0.1413 -0.1147 0.2332 52338TIP3 H127913 9.520 3.994 3.281 -3.1236 1.0946 0.5949 52338TIP3 H227914 9.560 4.022 3.424 -0.0430 -0.3977 0.1015 52339TIP3 OH227915 7.381 5.784 10.578 -0.2479 -0.1361 -0.6990 52339TIP3 H127916 7.474 5.763 10.587 -0.6455 -1.0094 3.1026 52339TIP3 H227917 7.370 5.867 10.624 -1.4343 -0.4119 -0.4322 52340TIP3 OH227918 1.611 9.827 4.202 -0.0983 0.0476 -0.4444 52340TIP3 H127919 1.603 9.923 4.205 -3.2494 -0.0433 3.5800 52340TIP3 H227920 1.665 9.806 4.278 -0.6248 -1.4065 -0.4465 52341TIP3 OH227921 9.246 6.129 4.074 -0.2841 0.5727 0.1725 52341TIP3 H127922 9.238 6.035 4.089 -0.9523 0.1567 -2.3413 52341TIP3 H227923 9.290 6.136 3.990 -1.9185 2.4544 -0.6121 52342TIP3 OH227924 8.737 5.666 2.938 -0.2410 0.3318 0.5574 52342TIP3 H127925 8.653 5.624 2.958 0.2961 -1.4085 -0.5551 52342TIP3 H227926 8.747 5.734 3.004 -2.0786 -0.0564 1.2923 52343TIP3 OH227927 5.189 10.655 9.962 -0.6730 -0.4667 0.8442 52343TIP3 H127928 5.201 10.743 9.998 -2.4346 1.1046 -2.0101 52343TIP3 H227929 5.227 10.660 9.875 0.5719 -3.0948 1.1490 52344TIP3 OH227930 9.277 2.124 5.030 -0.2674 0.3090 0.0404 52344TIP3 H127931 9.183 2.123 5.050 -0.1869 -0.2910 0.3969 52344TIP3 H227932 9.308 2.207 5.066 -0.8435 0.9874 -0.9556 52345TIP3 OH227933 6.238 10.005 3.818 0.0305 -0.1517 0.4147 52345TIP3 H127934 6.162 9.965 3.860 -0.2755 0.9225 0.9315 52345TIP3 H227935 6.309 9.941 3.829 -0.7719 -1.1436 -0.0322 52346TIP3 OH227936 1.216 1.323 2.632 -0.6957 0.3475 -0.0331 52346TIP3 H127937 1.217 1.419 2.633 -1.2413 0.3513 -0.0640 52346TIP3 H227938 1.274 1.299 2.705 -0.9003 0.7024 0.2504 52347TIP3 OH227939 2.655 3.179 0.386 -0.4518 -0.3222 -0.1081 52347TIP3 H127940 2.633 3.236 0.459 1.9176 0.5128 0.0533 52347TIP3 H227941 2.679 3.238 0.315 -0.0298 -1.1069 -0.6423 52348TIP3 OH227942 5.330 1.753 12.582 0.3104 0.5613 -0.1021 52348TIP3 H127943 5.264 1.719 12.522 0.6987 1.4893 -1.0872 52348TIP3 H227944 5.280 1.792 12.653 -0.2288 1.6609 -1.0599 52349TIP3 OH227945 1.746 10.974 13.677 0.2208 -0.0469 -0.3238 52349TIP3 H127946 1.731 11.068 13.663 -0.0260 -0.1154 -0.5257 52349TIP3 H227947 1.660 10.940 13.701 -0.1462 -0.5774 -2.2365 52350TIP3 OH227948 5.898 11.831 4.732 0.0801 -0.1984 -0.2526 52350TIP3 H127949 5.808 11.851 4.707 -0.4449 -0.9763 0.8881 52350TIP3 H227950 5.934 11.915 4.759 -0.2851 0.1298 -0.7622 52351TIP3 OH227951 11.650 0.323 2.809 0.2737 -0.4869 0.4379 52351TIP3 H127952 11.619 0.250 2.862 1.8780 -1.3084 0.3069 52351TIP3 H227953 11.637 0.400 2.865 -0.0047 -1.0765 1.1979 52352TIP3 OH227954 1.946 10.163 3.958 0.2529 0.3716 0.4798 52352TIP3 H127955 1.914 10.113 4.033 0.9041 -0.7549 0.0338 52352TIP3 H227956 1.943 10.255 3.987 -0.9418 0.0819 1.3177 52353TIP3 OH227957 3.957 3.474 10.979 0.0378 0.0852 -0.3143 52353TIP3 H127958 3.942 3.443 11.069 -1.3765 0.0093 -0.5563 52353TIP3 H227959 3.921 3.405 10.924 0.2551 0.4638 -0.9370 52354TIP3 OH227960 9.082 1.771 2.325 0.2509 -0.3399 -0.0202 52354TIP3 H127961 9.073 1.677 2.308 0.5117 -0.0618 -1.9647 52354TIP3 H227962 8.992 1.801 2.341 0.1524 -0.8862 0.4877 52355TIP3 OH227963 5.502 4.943 3.480 0.3845 -0.3092 -0.1982 52355TIP3 H127964 5.454 5.013 3.436 -1.7642 -1.8930 -0.5801 52355TIP3 H227965 5.587 4.940 3.436 -0.4945 0.2994 -2.0381 52356TIP3 OH227966 2.354 4.284 14.657 -0.2578 -0.2803 0.6955 52356TIP3 H127967 2.316 4.252 14.575 -1.2328 2.6659 -0.1456 52356TIP3 H227968 2.287 4.343 14.692 1.5346 1.1508 1.8428 52357TIP3 OH227969 8.939 7.999 3.890 0.2855 0.8121 -0.7281 52357TIP3 H127970 9.004 7.968 3.827 1.4334 0.7858 0.4151 52357TIP3 H227971 8.964 7.957 3.972 0.2786 2.6686 0.2772 52358TIP3 OH227972 10.677 0.427 14.370 -0.2232 -0.1254 0.0154 52358TIP3 H127973 10.641 0.426 14.281 -1.8745 -0.9961 0.6471 52358TIP3 H227974 10.605 0.458 14.425 0.4959 -0.4163 1.1560 52359TIP3 OH227975 1.171 2.817 12.479 -0.1028 -0.2469 -0.1777 52359TIP3 H127976 1.210 2.812 12.392 -0.0107 -0.0026 -0.1512 52359TIP3 H227977 1.179 2.728 12.514 -1.1512 -0.6285 -0.8467 52360TIP3 OH227978 11.636 5.333 11.401 -0.1822 -0.6237 0.6680 52360TIP3 H127979 11.727 5.363 11.404 -0.9324 2.0757 -0.6941 52360TIP3 H227980 11.642 5.239 11.389 2.4721 -0.3132 -1.1726 52361TIP3 OH227981 2.162 4.096 5.815 0.0527 0.0318 0.2556 52361TIP3 H127982 2.228 4.027 5.807 -0.8528 -0.7035 -1.1388 52361TIP3 H227983 2.132 4.089 5.906 1.8976 0.4270 0.9426 52362TIP3 OH227984 4.667 11.685 3.311 -0.3145 -0.1169 -0.0046 52362TIP3 H127985 4.757 11.716 3.325 0.2717 -1.0980 -1.4655 52362TIP3 H227986 4.642 11.722 3.227 -0.1514 -2.2723 -1.0550 52363TIP3 OH227987 8.159 3.369 10.819 -0.3082 0.3072 -0.1693 52363TIP3 H127988 8.161 3.274 10.822 -0.3178 0.3021 -0.3001 52363TIP3 H227989 8.115 3.395 10.900 -0.4849 0.1920 -0.2279 52364TIP3 OH227990 4.076 10.904 14.043 -0.0751 0.0869 0.2943 52364TIP3 H127991 3.993 10.859 14.027 -0.9221 1.5880 0.2400 52364TIP3 H227992 4.066 10.944 14.129 1.6887 -1.9414 1.5516 52365TIP3 OH227993 2.780 5.318 9.933 -0.0020 -0.3318 -0.2075 52365TIP3 H127994 2.723 5.261 9.882 -1.7678 0.9714 0.1798 52365TIP3 H227995 2.805 5.265 10.009 1.2512 -1.6998 -1.5163 52366TIP3 OH227996 2.436 2.515 12.587 -0.4647 -0.0975 -0.0387 52366TIP3 H127997 2.525 2.504 12.553 0.6430 0.6708 2.4037 52366TIP3 H227998 2.393 2.571 12.523 0.5839 -0.9786 -1.5789 52367TIP3 OH227999 0.404 3.924 5.706 -0.5381 0.0045 0.1696 52367TIP3 H128000 0.372 3.935 5.616 2.2746 -0.9919 -1.0750 52367TIP3 H228001 0.480 3.982 5.712 0.7628 -1.6760 1.0311 52368TIP3 OH228002 4.141 3.159 1.571 0.0420 -0.5679 0.5854 52368TIP3 H128003 4.155 3.251 1.596 -0.2446 -0.9087 2.1099 52368TIP3 H228004 4.083 3.125 1.639 -0.6588 -1.6325 -0.5115 52369TIP3 OH228005 4.167 1.780 3.913 0.5650 0.1890 -0.2314 52369TIP3 H128006 4.168 1.799 3.819 -0.4774 -0.2628 -0.3409 52369TIP3 H228007 4.074 1.771 3.935 0.8134 0.0221 0.7868 52370TIP3 OH228008 3.419 11.158 6.271 -0.2686 0.1531 0.2921 52370TIP3 H128009 3.421 11.188 6.180 1.4414 -0.5306 0.0719 52370TIP3 H228010 3.325 11.149 6.291 -0.6703 -1.0524 -1.8502 52371TIP3 OH228011 7.275 6.561 11.744 -0.5174 -0.8664 0.5024 52371TIP3 H128012 7.184 6.560 11.713 -0.5260 2.3889 -0.0103 52371TIP3 H228013 7.327 6.579 11.666 0.3348 -0.6395 1.1118 52372TIP3 OH228014 4.855 1.024 2.275 0.5991 0.1892 0.3490 52372TIP3 H128015 4.933 0.979 2.243 0.5959 -0.5689 1.3382 52372TIP3 H228016 4.806 1.047 2.196 0.6595 -1.4514 -0.2074 52373TIP3 OH228017 6.089 3.449 3.819 0.6999 0.2474 0.4380 52373TIP3 H128018 6.121 3.443 3.909 0.8691 -1.1340 0.3164 52373TIP3 H228019 6.066 3.541 3.807 2.2374 0.7937 1.3515 52374TIP3 OH228020 0.199 10.018 1.849 0.3236 -0.5195 -0.2272 52374TIP3 H128021 0.162 10.105 1.862 0.6336 -0.3347 -0.5338 52374TIP3 H228022 0.294 10.033 1.847 0.5238 -1.1636 1.9436 52375TIP3 OH228023 8.711 0.248 9.892 0.0939 0.4658 -0.2007 52375TIP3 H128024 8.712 0.222 9.800 1.6494 -0.7750 0.1235 52375TIP3 H228025 8.796 0.220 9.925 -0.1026 1.6599 1.4232 52376TIP3 OH228026 11.458 7.895 12.755 -0.8286 0.1044 -0.4186 52376TIP3 H128027 11.516 7.822 12.776 -0.6483 0.0348 -1.1190 52376TIP3 H228028 11.498 7.935 12.677 -1.1022 0.7476 -0.2322 52377TIP3 OH228029 2.293 5.322 10.388 0.5628 0.6362 -0.7747 52377TIP3 H128030 2.329 5.255 10.329 -1.5408 -1.6086 0.3008 52377TIP3 H228031 2.199 5.318 10.375 -0.0228 -0.0275 2.6753 52378TIP3 OH228032 2.363 11.873 5.332 0.0928 0.1119 -0.0155 52378TIP3 H128033 2.317 11.790 5.341 -0.5503 0.5627 0.9832 52378TIP3 H228034 2.363 11.910 5.420 -0.8072 1.7950 -0.6789 52379TIP3 OH228035 4.241 4.718 0.273 -0.5190 0.0368 -0.2239 52379TIP3 H128036 4.303 4.778 0.316 -0.2236 0.2525 -0.9421 52379TIP3 H228037 4.164 4.719 0.330 0.8989 -1.9617 1.9558 52380TIP3 OH228038 10.034 1.357 13.609 0.2763 0.1812 0.1463 52380TIP3 H128039 10.082 1.305 13.674 1.5942 0.3360 -0.6687 52380TIP3 H228040 10.016 1.295 13.538 1.5858 0.7340 -0.6935 52381TIP3 OH228041 4.322 0.690 13.921 0.6103 -0.5740 0.0251 52381TIP3 H128042 4.371 0.609 13.903 -1.1796 -1.8323 0.6015 52381TIP3 H228043 4.243 0.682 13.868 0.8144 1.2758 -0.6344 52382TIP3 OH228044 2.138 8.521 10.607 -0.4882 -0.2973 -0.6393 52382TIP3 H128045 2.216 8.557 10.563 -0.5753 -0.3894 -0.8677 52382TIP3 H228046 2.148 8.549 10.698 -0.4879 0.1973 -0.7883 52383TIP3 OH228047 0.879 2.340 12.803 0.2348 -0.1343 -0.2757 52383TIP3 H128048 0.904 2.330 12.711 1.3130 0.8742 -0.1026 52383TIP3 H228049 0.850 2.431 12.811 0.2878 -0.1719 0.4213 52384TIP3 OH228050 3.098 9.453 15.213 0.4792 1.0115 0.2996 52384TIP3 H128051 3.160 9.386 15.241 -0.5371 0.3872 1.1461 52384TIP3 H228052 3.058 9.484 15.295 -1.4674 0.2502 -0.3100 52385TIP3 OH228053 11.970 6.725 1.066 0.7863 -0.4714 -0.2531 52385TIP3 H128054 11.977 6.821 1.068 0.5928 -0.4503 1.9952 52385TIP3 H228055 12.038 6.698 1.005 2.2550 1.0246 0.6176 52386TIP3 OH228056 7.166 0.041 2.801 0.2627 -0.6196 -0.4675 52386TIP3 H128057 7.167 0.075 2.712 0.7106 -2.0265 -1.0391 52386TIP3 H228058 7.161 12.069 2.790 -2.5571 -0.7610 1.0409 52387TIP3 OH228059 1.777 9.832 1.346 -0.1366 0.1302 -0.4745 52387TIP3 H128060 1.733 9.820 1.262 0.2287 0.6516 -0.7449 52387TIP3 H228061 1.707 9.824 1.411 -0.6453 1.0055 -0.9014 52388TIP3 OH228062 1.497 1.427 12.832 -0.5962 -0.2935 0.2915 52388TIP3 H128063 1.511 1.426 12.737 -2.2501 -0.1296 0.0231 52388TIP3 H228064 1.556 1.496 12.864 -0.8162 0.3942 -0.7478 52389TIP3 OH228065 3.862 8.938 2.110 0.0265 0.4999 -0.2912 52389TIP3 H128066 3.867 9.026 2.074 1.7345 0.3793 -0.3971 52389TIP3 H228067 3.856 8.952 2.205 -0.7141 0.7313 -0.3626 52390TIP3 OH228068 8.905 5.849 13.371 0.1333 -0.1486 0.1826 52390TIP3 H128069 8.966 5.916 13.403 -0.2434 0.2923 -0.0081 52390TIP3 H228070 8.866 5.812 13.450 -0.9131 1.0486 0.2573 52391TIP3 OH228071 0.265 2.835 1.380 -0.1448 -0.0313 0.3470 52391TIP3 H128072 0.304 2.910 1.425 -0.7584 -0.8603 2.3734 52391TIP3 H228073 0.319 2.761 1.406 0.0668 -0.4295 -1.1156 52392TIP3 OH228074 5.287 9.332 14.859 0.8679 -0.0181 -0.3728 52392TIP3 H128075 5.341 9.290 14.926 1.6166 -1.2877 -1.7047 52392TIP3 H228076 5.308 9.425 14.865 0.3893 0.0033 1.5903 52393TIP3 OH228077 1.423 7.657 0.311 0.1029 0.2104 0.2683 52393TIP3 H128078 1.488 7.635 0.378 -1.4292 -1.2120 1.3616 52393TIP3 H228079 1.463 7.628 0.229 1.2844 0.3533 0.7718 52394TIP3 OH228080 4.425 3.087 0.758 0.5720 0.2871 -0.0014 52394TIP3 H128081 4.510 3.130 0.749 0.8541 -0.5011 -1.5926 52394TIP3 H228082 4.373 3.120 0.685 0.2463 -0.8199 -0.2918 52395TIP3 OH228083 11.173 6.906 12.570 -0.5077 -0.1524 -0.1765 52395TIP3 H128084 11.113 6.979 12.585 -1.0213 -0.1334 -2.1414 52395TIP3 H228085 11.241 6.942 12.512 0.1187 -0.8149 0.1200 52396TIP3 OH228086 9.127 1.266 4.871 -0.0513 -0.2754 -0.3123 52396TIP3 H128087 9.212 1.230 4.899 -0.0018 -0.1069 -0.2391 52396TIP3 H228088 9.066 1.238 4.939 -0.1027 -0.6049 -0.4942 52397TIP3 OH228089 2.277 0.011 5.812 -0.5457 0.1670 0.5252 52397TIP3 H128090 2.231 0.046 5.736 1.0088 2.2244 0.4703 52397TIP3 H228091 2.340 0.078 5.836 2.1817 -2.2975 0.8477 52398TIP3 OH228092 8.563 8.967 2.008 -0.1380 0.1856 0.3727 52398TIP3 H128093 8.644 8.956 2.058 -1.4029 -1.0799 2.2787 52398TIP3 H228094 8.542 9.060 2.016 1.6937 0.7944 -1.1723 52399TIP3 OH228095 0.474 2.159 5.745 -0.0488 -0.1491 -0.7756 52399TIP3 H128096 0.476 2.252 5.771 2.0248 -0.3857 0.1406 52399TIP3 H228097 0.527 2.156 5.665 0.3022 -0.6050 -0.5278 52400TIP3 OH228098 11.708 1.926 11.649 -0.3215 -0.8764 0.4633 52400TIP3 H128099 11.725 1.843 11.603 1.3335 -0.2398 -0.1594 52400TIP3 H228100 11.794 1.953 11.681 -0.9986 0.1364 1.4842 52401TIP3 OH228101 0.741 4.640 4.789 0.5109 0.0790 -0.3612 52401TIP3 H128102 0.785 4.676 4.866 0.5837 0.6120 -0.6505 52401TIP3 H228103 0.648 4.661 4.802 0.6686 1.1914 -0.9722 52402TIP3 OH228104 9.762 7.573 13.735 0.9063 -0.5208 0.2579 52402TIP3 H128105 9.668 7.554 13.736 0.7179 0.1798 -1.4076 52402TIP3 H228106 9.795 7.531 13.815 -0.4932 -2.4507 -0.0894 52403TIP3 OH228107 1.567 9.518 0.317 0.2961 0.1074 -0.4562 52403TIP3 H128108 1.537 9.543 0.404 1.3207 0.2873 -0.1404 52403TIP3 H228109 1.634 9.583 0.295 0.6431 -0.4275 -1.0185 52404TIP3 OH228110 5.341 0.726 0.190 -0.2289 -0.0875 0.3599 52404TIP3 H128111 5.353 0.716 0.096 -1.7087 -1.8742 0.3142 52404TIP3 H228112 5.420 0.688 0.229 -0.4360 -1.0671 -0.1443 52405TIP3 OH228113 2.781 11.062 14.756 -0.3422 0.5212 0.2145 52405TIP3 H128114 2.843 11.132 14.732 -0.5727 1.4437 2.1445 52405TIP3 H228115 2.818 11.023 14.835 0.3378 -2.3350 -1.3701 52406TIP3 OH228116 1.374 5.920 4.761 -0.4767 0.1543 0.3025 52406TIP3 H128117 1.433 5.877 4.822 0.0850 -1.1381 -1.1007 52406TIP3 H228118 1.343 5.998 4.809 1.2027 0.0867 1.5987 52407TIP3 OH228119 0.979 3.766 11.767 -0.3170 0.2053 -0.3457 52407TIP3 H128120 0.964 3.854 11.803 2.7810 0.0190 1.7337 52407TIP3 H228121 1.057 3.776 11.712 0.7475 -1.3722 0.7813 52408TIP3 OH228122 0.755 4.578 0.089 -0.0358 0.4069 0.4760 52408TIP3 H128123 0.790 4.632 0.160 2.7538 0.2214 -0.6504 52408TIP3 H228124 0.740 4.492 0.130 2.8292 -0.0968 0.6650 52409TIP3 OH228125 6.427 9.720 2.830 0.2322 -0.1212 0.3705 52409TIP3 H128126 6.386 9.663 2.894 -2.0054 0.4737 -0.4522 52409TIP3 H228127 6.408 9.809 2.861 -0.9813 0.1778 -1.1041 52410TIP3 OH228128 9.570 7.626 11.469 0.8710 0.3779 -0.2233 52410TIP3 H128129 9.574 7.633 11.373 0.9840 2.9717 -0.1140 52410TIP3 H228130 9.556 7.533 11.486 0.7179 -0.1382 -2.7602 52411TIP3 OH228131 1.967 1.492 4.787 0.0284 0.3520 0.5246 52411TIP3 H128132 2.036 1.429 4.808 0.9716 0.2592 -2.3268 52411TIP3 H228133 1.898 1.475 4.851 0.7623 -2.7327 0.6611 52412TIP3 OH228134 11.429 4.798 1.633 0.3866 -0.1455 0.0210 52412TIP3 H128135 11.419 4.703 1.642 -0.0615 0.0289 1.8084 52412TIP3 H228136 11.435 4.813 1.539 -0.7967 -1.8263 -0.3715 52413TIP3 OH228137 8.508 11.805 2.503 -0.1188 -0.0493 0.0682 52413TIP3 H128138 8.461 11.877 2.547 -1.0409 -0.7662 0.2901 52413TIP3 H228139 8.518 11.738 2.571 0.9625 -0.0326 -0.0698 52414TIP3 OH228140 7.860 11.468 14.472 0.1739 -0.0191 0.5899 52414TIP3 H128141 7.934 11.483 14.413 0.6976 0.4396 1.3426 52414TIP3 H228142 7.785 11.457 14.414 1.0186 -1.7334 -0.2395 52415TIP3 OH228143 0.443 3.623 2.547 0.0849 0.2068 -0.0071 52415TIP3 H128144 0.446 3.719 2.547 0.5080 0.2506 2.3126 52415TIP3 H228145 0.352 3.602 2.523 -0.0206 1.1742 -0.5026 52416TIP3 OH228146 6.171 7.372 12.793 0.1766 0.5600 -0.4307 52416TIP3 H128147 6.105 7.310 12.823 -1.0519 1.5048 -1.0843 52416TIP3 H228148 6.223 7.322 12.729 -0.1244 -0.0967 -0.1720 52417TIP3 OH228149 1.597 0.811 4.045 -0.2362 -0.5169 0.2544 52417TIP3 H128150 1.570 0.768 3.964 0.8814 0.0061 -0.4141 52417TIP3 H228151 1.543 0.770 4.113 -0.0982 -2.0798 -0.5263 52418TIP3 OH228152 9.895 1.313 11.435 -0.2368 0.5056 0.1926 52418TIP3 H128153 9.901 1.290 11.342 1.7097 1.8733 -0.0740 52418TIP3 H228154 9.974 1.364 11.452 -1.8747 2.6194 1.9581 52419TIP3 OH228155 10.189 4.476 14.782 -0.2921 -0.1279 0.4221 52419TIP3 H128156 10.201 4.418 14.857 -0.6022 0.0642 0.6241 52419TIP3 H228157 10.265 4.533 14.783 0.3551 -0.9581 -0.1688 52420TIP3 OH228158 6.884 10.254 14.302 -0.2050 0.2355 -0.1907 52420TIP3 H128159 6.842 10.202 14.371 -0.8767 -0.0529 -0.7965 52420TIP3 H228160 6.945 10.311 14.348 1.9449 -2.3504 0.3907 52421TIP3 OH228161 0.421 11.551 5.181 -0.6832 0.1125 -0.1440 52421TIP3 H128162 0.477 11.510 5.116 -0.1472 0.2578 0.2172 52421TIP3 H228163 0.452 11.642 5.186 -0.5704 0.0451 0.4668 52422TIP3 OH228164 3.163 10.572 3.399 -0.1201 0.0892 -0.0969 52422TIP3 H128165 3.173 10.497 3.340 -0.2974 1.5364 -2.0870 52422TIP3 H228166 3.233 10.633 3.372 -0.4819 0.9887 0.9112 52423TIP3 OH228167 6.799 10.877 13.045 0.0510 -0.1975 -0.2814 52423TIP3 H128168 6.829 10.873 13.136 -0.5343 -1.5308 -0.1176 52423TIP3 H228169 6.861 10.935 13.001 -1.3134 2.9308 1.5716 52424TIP3 OH228170 10.428 8.610 11.256 -0.5054 0.1771 -0.2079 52424TIP3 H128171 10.408 8.555 11.332 -1.7622 -1.6991 -1.8141 52424TIP3 H228172 10.484 8.554 11.201 -0.2580 1.2201 -1.0392 52425TIP3 OH228173 6.135 4.458 10.995 0.0439 0.1742 -0.1316 52425TIP3 H128174 6.215 4.410 10.973 0.0478 -0.4097 1.0586 52425TIP3 H228175 6.064 4.403 10.961 0.0523 -0.6625 1.1428 52426TIP3 OH228176 2.776 3.449 11.676 -0.4169 -0.1104 -0.6206 52426TIP3 H128177 2.753 3.367 11.631 -0.7050 -0.0595 -0.5704 52426TIP3 H228178 2.785 3.424 11.768 -0.7153 -0.0460 -0.5739 52427TIP3 OH228179 5.243 3.591 15.095 0.2863 -0.4871 -0.2963 52427TIP3 H128180 5.192 3.597 15.015 -1.0286 -0.6724 0.4943 52427TIP3 H228181 5.268 3.682 15.115 0.8890 -0.4774 -1.0671 52428TIP3 OH228182 0.105 1.796 0.945 -0.8148 0.7270 -0.0936 52428TIP3 H128183 0.042 1.799 1.017 1.2949 -2.8341 2.2099 52428TIP3 H228184 0.189 1.817 0.986 0.0896 1.3949 -2.1830 52429TIP3 OH228185 0.374 4.613 14.993 0.2757 0.0792 -0.2254 52429TIP3 H128186 0.448 4.576 15.040 -1.2932 -0.6569 1.8230 52429TIP3 H228187 0.407 4.694 14.955 1.9620 0.1028 1.1852 52430TIP3 OH228188 5.551 6.754 10.711 -0.2168 -0.4580 -0.7983 52430TIP3 H128189 5.621 6.691 10.692 -0.2294 -0.8633 0.3977 52430TIP3 H228190 5.580 6.799 10.790 -1.6111 -1.1306 0.1314 52431TIP3 OH228191 2.906 9.045 3.534 0.8064 0.7346 0.2526 52431TIP3 H128192 2.861 8.984 3.593 0.9008 0.4185 0.0003 52431TIP3 H228193 2.944 9.110 3.592 -0.2882 1.2280 0.4567 52432TIP3 OH228194 0.374 1.623 14.410 -0.3831 -0.1607 -0.3076 52432TIP3 H128195 0.431 1.693 14.441 -0.7511 -0.2219 0.5232 52432TIP3 H228196 0.304 1.619 14.475 -1.0481 -0.4482 -1.0275 52433TIP3 OH228197 8.846 2.985 13.728 -0.2806 -0.4147 0.4745 52433TIP3 H128198 8.752 3.001 13.737 -0.6157 -1.8496 -0.2032 52433TIP3 H228199 8.852 2.904 13.676 1.3235 -0.4097 0.6020 52434TIP3 OH228200 4.745 7.222 11.652 0.8329 0.2796 -0.1011 52434TIP3 H128201 4.702 7.165 11.716 4.2895 -0.6508 1.6443 52434TIP3 H228202 4.697 7.305 11.658 -0.4416 -0.5191 1.9489 52435TIP3 OH228203 1.643 1.320 3.597 -0.5364 -0.6253 -0.5261 52435TIP3 H128204 1.739 1.324 3.592 -0.5408 0.7108 0.2336 52435TIP3 H228205 1.623 1.332 3.689 -1.5161 1.2890 -0.9403 52436TIP3 OH228206 11.865 1.213 9.794 0.2485 -0.1045 -0.4593 52436TIP3 H128207 11.848 1.197 9.701 0.6288 -1.7627 -0.2649 52436TIP3 H228208 11.957 1.190 9.806 0.5608 1.3132 0.0956 52437TIP3 OH228209 3.756 6.363 0.860 0.2444 -1.0793 -0.4892 52437TIP3 H128210 3.825 6.395 0.802 -0.9360 1.1294 -0.7719 52437TIP3 H228211 3.795 6.363 0.947 0.4734 0.6412 -0.5687 52438TIP3 OH228212 2.539 8.607 1.740 -0.1735 -0.2814 -0.6525 52438TIP3 H128213 2.545 8.570 1.828 -1.2052 -0.6044 -0.6986 52438TIP3 H228214 2.615 8.571 1.694 1.8013 1.8374 0.7460 52439TIP3 OH228215 8.088 7.986 12.298 0.2580 0.0824 0.3081 52439TIP3 H128216 8.110 7.986 12.392 -0.4693 -1.4962 0.5146 52439TIP3 H228217 8.149 7.924 12.259 0.3691 0.5182 -0.2225 52440TIP3 OH228218 0.764 11.189 4.509 0.2490 -0.4075 0.0623 52440TIP3 H128219 0.726 11.115 4.461 -2.6469 0.8211 0.2523 52440TIP3 H228220 0.723 11.184 4.596 0.8620 0.7840 0.4382 52441TIP3 OH228221 7.565 9.194 2.899 -0.1640 1.0973 0.4369 52441TIP3 H128222 7.628 9.128 2.870 -0.1217 0.6066 1.5802 52441TIP3 H228223 7.489 9.182 2.841 0.4682 1.1502 -0.4201 52442TIP3 OH228224 3.911 8.811 3.063 -0.2024 0.0265 -0.5342 52442TIP3 H128225 3.889 8.902 3.084 -0.5252 -0.4000 1.1424 52442TIP3 H228226 4.005 8.805 3.079 0.4284 0.7161 -3.3684 52443TIP3 OH228227 11.733 2.496 4.214 0.2434 -0.6600 0.2060 52443TIP3 H128228 11.732 2.412 4.169 -0.9285 -1.5277 1.7583 52443TIP3 H228229 11.780 2.479 4.296 -0.0173 0.1970 0.5424 52444TIP3 OH228230 7.022 0.227 13.211 -0.1275 -0.0638 0.2015 52444TIP3 H128231 6.963 0.153 13.226 -1.9197 1.4760 1.1985 52444TIP3 H228232 6.979 0.279 13.144 0.0009 1.1709 1.0469 52445TIP3 OH228233 1.255 5.574 3.142 -0.5127 0.1597 -0.2772 52445TIP3 H128234 1.201 5.561 3.220 -0.0863 0.1806 0.0267 52445TIP3 H228235 1.256 5.669 3.128 -0.6430 0.1506 -0.3500 52446TIP3 OH228236 9.668 0.771 3.762 0.5548 0.2430 -0.6455 52446TIP3 H128237 9.597 0.713 3.733 -0.1414 -0.8691 2.8125 52446TIP3 H228238 9.748 0.721 3.748 0.0110 -1.4423 1.6456 52447TIP3 OH228239 3.665 8.049 0.191 0.2506 0.5806 0.2228 52447TIP3 H128240 3.583 8.000 0.183 0.3568 -0.0597 2.5293 52447TIP3 H228241 3.703 8.046 0.103 -0.7536 -1.7190 -0.1987 52448TIP3 OH228242 0.862 8.892 11.418 0.2189 -0.4358 -0.2438 52448TIP3 H128243 0.810 8.942 11.480 -0.9104 -1.1634 -0.5684 52448TIP3 H228244 0.854 8.801 11.448 -0.0931 -0.7579 -1.2466 52449TIP3 OH228245 1.985 9.552 11.795 0.4399 -0.0907 -0.0888 52449TIP3 H128246 1.940 9.636 11.800 0.4319 -0.1416 0.8302 52449TIP3 H228247 1.994 9.524 11.886 1.1923 -0.6880 -0.3361 52450TIP3 OH228248 9.883 3.659 2.340 -0.3030 0.0784 0.4239 52450TIP3 H128249 9.817 3.651 2.271 0.7653 3.2753 -1.2185 52450TIP3 H228250 9.936 3.580 2.332 -1.2922 -0.4748 -1.1917 52451TIP3 OH228251 10.437 6.656 4.199 0.4194 0.7661 -0.0270 52451TIP3 H128252 10.521 6.629 4.235 -0.3345 1.2257 2.2317 52451TIP3 H228253 10.441 6.752 4.199 -0.0619 0.7869 0.0089 52452TIP3 OH228254 1.492 4.775 0.880 -0.8896 -0.0625 -0.1696 52452TIP3 H128255 1.405 4.806 0.853 -0.2377 1.5248 -0.5533 52452TIP3 H228256 1.522 4.840 0.944 -0.9504 -1.8958 1.8445 52453TIP3 OH228257 11.909 8.187 5.374 0.2561 0.2674 -0.0287 52453TIP3 H128258 11.946 8.242 5.305 -0.0071 -0.3062 -0.6456 52453TIP3 H228259 11.815 8.205 5.371 0.1959 -0.0450 -0.0902 52454TIP3 OH228260 7.445 4.800 14.274 -0.0937 0.4159 -0.1336 52454TIP3 H128261 7.415 4.787 14.184 1.0200 1.7028 -0.7092 52454TIP3 H228262 7.539 4.782 14.271 -0.4097 -2.0240 1.3265 52455TIP3 OH228263 9.365 9.424 2.970 0.1725 -0.3968 0.3541 52455TIP3 H128264 9.355 9.335 2.937 0.9678 -0.1443 -0.6477 52455TIP3 H228265 9.443 9.420 3.026 -0.8637 -0.7053 1.8345 52456TIP3 OH228266 10.891 2.883 10.691 -0.6824 -0.2396 0.0973 52456TIP3 H128267 10.886 2.790 10.668 -0.1508 -0.5315 1.1134 52456TIP3 H228268 10.861 2.886 10.782 -0.5247 0.5623 0.1265 52457TIP3 OH228269 5.172 10.693 11.829 -0.1628 0.6923 0.1104 52457TIP3 H128270 5.117 10.651 11.762 0.6401 0.3395 -0.3577 52457TIP3 H228271 5.114 10.752 11.876 -1.4957 -1.3692 1.1733 52458TIP3 OH228272 3.692 10.348 0.112 0.0278 -0.9452 0.3360 52458TIP3 H128273 3.782 10.327 0.084 -0.5508 -0.5576 -2.1001 52458TIP3 H228274 3.650 10.264 0.125 0.4367 -1.1414 0.4082 52459TIP3 OH228275 9.735 2.123 4.892 -0.5120 0.3012 0.2240 52459TIP3 H128276 9.743 2.097 4.800 -0.8540 0.4907 0.1378 52459TIP3 H228277 9.656 2.178 4.894 0.0604 1.1262 0.4461 52460TIP3 OH228278 1.075 3.968 0.051 -1.4072 -0.3975 -0.7222 52460TIP3 H128279 1.046 4.043 15.460 1.0460 2.2810 1.4124 52460TIP3 H228280 1.044 3.986 0.139 1.5979 -0.2866 0.4408 52461TIP3 OH228281 3.394 0.054 11.999 -0.9441 0.0256 -0.0355 52461TIP3 H128282 3.470 0.080 11.947 -0.9892 -2.5963 -1.5313 52461TIP3 H228283 3.329 0.123 11.983 0.8059 1.9647 0.7596 52462TIP3 OH228284 5.176 11.116 3.138 -0.0923 0.2746 -0.4324 52462TIP3 H128285 5.240 11.186 3.135 -2.8535 2.9816 -1.5677 52462TIP3 H228286 5.167 11.094 3.231 -2.1458 4.6531 0.6624 52463TIP3 OH228287 0.551 4.429 4.065 0.1804 0.3768 0.3548 52463TIP3 H128288 0.511 4.358 4.016 -2.0090 1.3264 0.6320 52463TIP3 H228289 0.593 4.484 3.999 1.4168 -0.8443 0.0933 52464TIP3 OH228290 1.448 9.387 4.733 0.1002 0.1333 1.1588 52464TIP3 H128291 1.530 9.369 4.779 -0.0159 0.7183 1.6118 52464TIP3 H228292 1.441 9.483 4.734 2.3529 0.7355 -3.9258 52465TIP3 OH228293 8.402 8.240 13.827 -0.2800 -0.2505 0.6049 52465TIP3 H128294 8.489 8.255 13.789 0.2561 0.9426 2.1945 52465TIP3 H228295 8.351 8.202 13.756 1.0111 0.7747 -0.9252 52466TIP3 OH228296 9.647 9.097 13.544 0.7537 0.3621 -0.6310 52466TIP3 H128297 9.640 9.077 13.451 -1.3926 -0.5575 -0.3317 52466TIP3 H228298 9.564 9.141 13.565 1.3861 0.9511 0.7586 52467TIP3 OH228299 11.301 10.203 2.388 0.4258 -0.5199 -0.5598 52467TIP3 H128300 11.322 10.280 2.335 0.4114 -0.5424 -0.5990 52467TIP3 H228301 11.299 10.131 2.325 -0.2237 -0.4452 -0.6330 52468TIP3 OH228302 1.286 3.014 10.627 -0.1654 -0.5074 0.2600 52468TIP3 H128303 1.220 3.027 10.694 -1.4536 -2.0974 -0.6203 52468TIP3 H228304 1.367 2.998 10.676 -0.8094 -0.3899 1.3995 52469TIP3 OH228305 7.833 2.670 14.954 -0.0167 0.2508 -0.1539 52469TIP3 H128306 7.834 2.636 14.865 -1.4083 -0.3851 0.0395 52469TIP3 H228307 7.925 2.675 14.980 0.4064 0.4801 -1.6264 52470TIP3 OH228308 1.822 8.147 2.709 -0.1771 0.1214 0.0114 52470TIP3 H128309 1.848 8.219 2.651 -1.9569 -2.3121 -4.2872 52470TIP3 H228310 1.904 8.099 2.726 0.5790 1.5898 0.7141 52471TIP3 OH228311 3.205 9.846 13.520 0.0667 -0.4699 0.6099 52471TIP3 H128312 3.195 9.869 13.613 0.4904 1.6682 0.1902 52471TIP3 H228313 3.289 9.801 13.516 -0.2745 -1.1958 1.3570 52472TIP3 OH228314 12.003 5.352 0.882 -0.1067 0.0028 -0.7863 52472TIP3 H128315 12.090 5.342 0.844 -0.0829 -0.8835 -0.5259 52472TIP3 H228316 12.001 5.289 0.954 -0.1607 1.6216 0.7016 52473TIP3 OH228317 5.509 7.301 14.292 0.4884 -0.0554 0.2429 52473TIP3 H128318 5.544 7.219 14.328 -0.0087 0.7199 2.6517 52473TIP3 H228319 5.543 7.304 14.202 1.0108 -2.5861 0.2865 52474TIP3 OH228320 12.053 9.269 0.625 0.0644 0.4138 0.2512 52474TIP3 H128321 11.961 9.247 0.609 0.3856 0.2334 -1.6463 52474TIP3 H228322 12.088 9.192 0.670 -0.5205 0.1318 0.2369 52475TIP3 OH228323 11.827 7.430 12.801 0.0718 0.2900 0.0053 52475TIP3 H128324 11.852 7.422 12.709 -1.5181 0.6051 -0.5063 52475TIP3 H228325 11.786 7.347 12.822 -3.0043 1.4454 -0.7985 52476TIP3 OH228326 4.481 9.700 1.790 -0.3613 -0.1859 0.1487 52476TIP3 H128327 4.564 9.720 1.745 1.1788 0.0896 2.9140 52476TIP3 H228328 4.433 9.646 1.727 3.3092 -3.2070 -0.4619 52477TIP3 OH228329 9.806 11.072 1.220 0.4018 -0.7543 0.0866 52477TIP3 H128330 9.895 11.103 1.209 -0.0177 0.2901 -0.5018 52477TIP3 H228331 9.781 11.039 1.133 -0.5603 1.1412 -0.4162 52478TIP3 OH228332 6.717 10.345 12.877 0.3168 0.3097 -0.0074 52478TIP3 H128333 6.809 10.329 12.898 0.4659 -0.0337 -0.8740 52478TIP3 H228334 6.679 10.258 12.867 0.2872 0.4387 -1.2374 52479TIP3 OH228335 6.128 11.136 13.207 0.2708 0.5437 0.0360 52479TIP3 H128336 6.177 11.207 13.166 0.4149 0.5284 0.1800 52479TIP3 H228337 6.059 11.179 13.257 1.9441 0.7660 2.2980 52480TIP3 OH228338 11.058 8.620 11.732 0.7019 -0.0375 0.2417 52480TIP3 H128339 11.011 8.666 11.801 0.9269 -0.7002 0.8534 52480TIP3 H228340 11.150 8.627 11.757 0.8055 -0.0812 -0.1184 52481TIP3 OH228341 11.684 3.021 12.486 0.3598 0.1980 -0.6485 52481TIP3 H128342 11.726 3.021 12.400 0.1997 0.1419 -0.7266 52481TIP3 H228343 11.602 2.974 12.473 0.4703 -0.0696 -0.3984 52482TIP3 OH228344 12.095 2.481 0.966 0.1072 0.4718 0.0078 52482TIP3 H128345 12.086 2.576 0.958 1.0597 0.6139 0.5086 52482TIP3 H228346 0.066 2.465 0.967 0.1347 -0.8420 -4.1465 52483TIP3 OH228347 3.283 3.198 0.664 -0.1390 -0.0107 0.3060 52483TIP3 H128348 3.241 3.148 0.735 -0.0598 -2.0877 -1.0435 52483TIP3 H228349 3.210 3.246 0.623 -0.7219 -1.2090 -0.1040 52484TIP3 OH228350 1.257 8.033 5.460 0.6509 -0.3571 -0.4275 52484TIP3 H128351 1.349 8.008 5.453 1.7514 2.6389 1.7413 52484TIP3 H228352 1.234 8.064 5.373 2.3757 0.7878 -0.5296 52485TIP3 OH228353 2.599 3.161 1.327 0.4992 0.0300 0.2310 52485TIP3 H128354 2.522 3.106 1.331 1.0453 -0.7255 0.6597 52485TIP3 H228355 2.573 3.236 1.274 -0.1693 -0.7824 -0.6171 52486TIP3 OH228356 2.880 11.397 4.614 0.2133 0.3867 0.0900 52486TIP3 H128357 2.901 11.304 4.624 1.9807 0.7562 0.0840 52486TIP3 H228358 2.868 11.428 4.703 -2.2249 -0.1922 0.0347 52487TIP3 OH228359 9.182 6.259 0.457 0.3232 0.2482 -0.0215 52487TIP3 H128360 9.253 6.286 0.515 -0.5812 -0.7978 1.6486 52487TIP3 H228361 9.113 6.323 0.471 0.3856 0.4449 -0.5689 52488TIP3 OH228362 2.420 10.101 4.682 0.2007 0.0171 0.7357 52488TIP3 H128363 2.398 10.187 4.719 -0.3508 0.4558 -0.5359 52488TIP3 H228364 2.441 10.047 4.757 -1.0432 0.8178 1.6955 52489TIP3 OH228365 0.884 2.082 11.501 0.0884 0.7273 -0.2243 52489TIP3 H128366 0.864 2.002 11.550 0.9319 2.2158 2.7917 52489TIP3 H228367 0.812 2.090 11.439 -1.7941 -0.6734 1.6220 52490TIP3 OH228368 11.393 5.188 4.198 -0.3068 -0.4693 0.4433 52490TIP3 H128369 11.338 5.155 4.127 -0.2047 -1.2125 0.7072 52490TIP3 H228370 11.332 5.204 4.270 -0.5504 1.1127 -0.0591 52491TIP3 OH228371 10.549 5.578 9.586 -1.0623 0.2553 0.7077 52491TIP3 H128372 10.627 5.526 9.566 -0.7115 0.1035 2.3517 52491TIP3 H228373 10.480 5.513 9.602 -0.8259 0.2786 1.9506 52492TIP3 OH228374 10.120 11.722 4.818 -0.5564 0.2641 -0.5269 52492TIP3 H128375 10.087 11.725 4.728 -1.0933 0.5702 -0.3287 52492TIP3 H228376 10.140 11.813 4.840 0.6850 0.0441 -0.7297 52493TIP3 OH228377 0.243 4.107 10.596 0.2832 -0.0690 0.4260 52493TIP3 H128378 0.202 4.023 10.618 -3.3314 2.2337 3.7002 52493TIP3 H228379 0.175 4.156 10.550 1.8729 1.5726 -0.3066 52494TIP3 OH228380 10.237 11.397 3.706 0.1722 0.0406 0.2408 52494TIP3 H128381 10.181 11.461 3.663 -0.3344 -1.4738 -1.5180 52494TIP3 H228382 10.284 11.354 3.634 1.2935 -0.8297 1.4276 52495TIP3 OH228383 3.899 3.407 11.587 0.0711 -0.2976 -0.2664 52495TIP3 H128384 3.928 3.410 11.678 -1.0960 0.4772 0.1008 52495TIP3 H228385 3.828 3.342 11.586 0.3417 -0.5911 -0.6985 52496TIP3 OH228386 10.554 4.197 1.141 -0.0879 0.0362 0.1516 52496TIP3 H128387 10.629 4.256 1.145 -0.0779 0.0973 -0.6872 52496TIP3 H228388 10.527 4.185 1.232 1.9621 -1.3288 0.6458 52497TIP3 OH228389 11.149 7.434 0.019 0.6286 0.5305 -0.0139 52497TIP3 H128390 11.165 7.482 15.398 1.3465 -0.6214 -0.5799 52497TIP3 H228391 11.148 7.342 15.453 -1.2776 0.2317 0.9507 52498TIP3 OH228392 10.703 2.997 14.173 0.2186 0.2871 -0.1936 52498TIP3 H128393 10.730 2.962 14.257 0.4876 1.7974 0.3692 52498TIP3 H228394 10.782 2.995 14.119 0.3428 0.4650 -0.0157 52499TIP3 OH228395 1.887 3.879 15.177 0.4012 0.0479 0.2308 52499TIP3 H128396 1.845 3.881 15.091 0.3358 -1.7648 0.1720 52499TIP3 H228397 1.845 3.806 15.222 2.4141 -0.8876 0.7264 52500TIP3 OH228398 9.463 2.003 13.378 0.9945 -0.1099 -0.8124 52500TIP3 H128399 9.531 2.070 13.367 0.2000 0.5539 -1.9674 52500TIP3 H228400 9.386 2.040 13.334 0.5089 -1.7415 -1.4065 52501TIP3 OH228401 8.134 1.648 11.114 -0.0327 0.3279 -0.3218 52501TIP3 H128402 8.122 1.571 11.057 -1.0159 -1.4481 2.1244 52501TIP3 H228403 8.052 1.695 11.109 0.5810 1.3206 -1.8487 52502TIP3 OH228404 1.852 3.274 1.185 -0.4081 0.1634 -0.4945 52502TIP3 H128405 1.858 3.369 1.191 -0.6175 0.2186 -1.1215 52502TIP3 H228406 1.848 3.255 1.091 -3.1219 -0.2483 -0.4030 52503TIP3 OH228407 9.904 7.242 1.408 0.9244 0.2618 -0.6837 52503TIP3 H128408 9.990 7.235 1.449 0.1216 -0.2587 0.9937 52503TIP3 H228409 9.856 7.305 1.462 -0.9342 -2.1771 0.7458 52504TIP3 OH228410 7.690 11.841 14.786 -0.0797 0.0665 0.5076 52504TIP3 H128411 7.681 11.755 14.744 2.5102 -0.1445 0.2229 52504TIP3 H228412 7.644 11.901 14.727 1.9986 -0.4842 -1.8286 52505TIP3 OH228413 3.486 8.559 2.386 -0.1244 -0.0664 0.1753 52505TIP3 H128414 3.523 8.490 2.442 0.8581 -1.0820 -1.6087 52505TIP3 H228415 3.402 8.524 2.357 -0.5707 0.4014 0.8593 52506TIP3 OH228416 6.967 11.693 14.760 -0.0043 0.6754 -0.2284 52506TIP3 H128417 7.050 11.665 14.799 -0.4176 -1.2606 -0.6589 52506TIP3 H228418 6.991 11.724 14.672 0.3973 1.3109 0.0946 52507TIP3 OH228419 4.077 0.334 10.637 -0.0662 -0.1258 0.0824 52507TIP3 H128420 4.003 0.306 10.692 -0.8226 0.5645 -0.5498 52507TIP3 H228421 4.125 0.396 10.690 -0.9395 0.7356 -0.1060 52508TIP3 OH228422 2.524 11.513 1.340 0.0518 -0.4059 0.0131 52508TIP3 H128423 2.475 11.431 1.337 0.5719 -0.7145 -0.3629 52508TIP3 H228424 2.475 11.572 1.283 -0.4216 -0.3983 0.4238 52509TIP3 OH228425 10.586 1.290 3.433 0.1521 0.5548 -0.2168 52509TIP3 H128426 10.646 1.216 3.444 -2.6267 -1.4559 4.2034 52509TIP3 H228427 10.524 1.262 3.366 0.9679 0.3874 -0.9272 52510TIP3 OH228428 11.534 0.692 0.845 0.2191 0.0167 -0.4153 52510TIP3 H128429 11.510 0.717 0.934 0.2122 1.2804 -0.7622 52510TIP3 H228430 11.551 0.774 0.800 -1.7686 -0.4437 -2.1792 52511TIP3 OH228431 1.163 3.646 11.565 -0.5485 0.7542 -0.4214 52511TIP3 H128432 1.116 3.605 11.493 1.7075 0.5665 -1.8907 52511TIP3 H228433 1.221 3.577 11.598 -0.3153 1.3329 0.4101 52512TIP3 OH228434 1.507 10.881 2.594 -0.4400 -0.4469 -0.7394 52512TIP3 H128435 1.452 10.909 2.522 0.7852 4.2231 -0.1970 52512TIP3 H228436 1.456 10.900 2.673 0.5500 0.5847 -0.3158 52513TIP3 OH228437 3.581 11.178 1.368 -0.2804 0.2098 -0.9152 52513TIP3 H128438 3.662 11.228 1.375 0.4248 -0.5630 -2.8568 52513TIP3 H228439 3.564 11.146 1.457 1.7249 0.1069 -0.5289 52514TIP3 OH228440 7.076 5.623 1.094 0.2667 0.5306 0.4336 52514TIP3 H128441 7.024 5.593 1.169 1.2630 -0.3997 0.7926 52514TIP3 H228442 7.076 5.550 1.033 -1.9743 1.8919 -1.3389 52515TIP3 OH228443 4.494 10.400 5.352 0.0325 -0.2190 -0.5855 52515TIP3 H128444 4.573 10.393 5.406 -0.4519 -0.9995 0.0342 52515TIP3 H228445 4.518 10.358 5.269 0.7079 0.7999 -0.9394 52516TIP3 OH228446 2.526 10.325 2.265 0.2211 -0.3065 0.3583 52516TIP3 H128447 2.505 10.253 2.325 -2.9934 -0.4512 -0.7577 52516TIP3 H228448 2.621 10.334 2.270 0.5942 -3.6894 1.5909 52517TIP3 OH228449 5.043 7.546 14.307 0.5202 -0.7062 0.0619 52517TIP3 H128450 4.988 7.593 14.245 -0.4325 0.5193 1.7364 52517TIP3 H228451 5.008 7.457 14.309 -1.1015 -0.1006 0.6687 52518TIP3 OH228452 9.065 9.264 13.891 -0.3495 0.5301 -0.2549 52518TIP3 H128453 9.004 9.311 13.948 0.3054 0.1367 0.8096 52518TIP3 H228454 9.016 9.250 13.810 -1.7587 0.0839 0.6200 52519TIP3 OH228455 8.619 1.845 2.020 -0.4582 0.2110 -0.0549 52519TIP3 H128456 8.714 1.849 2.010 -0.4278 -1.8296 -1.2040 52519TIP3 H228457 8.602 1.884 2.106 1.1084 2.9181 -0.8731 52520TIP3 OH228458 2.055 11.642 1.584 0.5385 -0.2618 0.3474 52520TIP3 H128459 1.967 11.680 1.586 1.2503 1.5654 -0.7060 52520TIP3 H228460 2.062 11.604 1.496 -0.3526 -3.5124 1.5428 52521TIP3 OH228461 5.001 5.589 0.177 -0.1634 0.1178 0.4012 52521TIP3 H128462 4.994 5.681 0.202 -1.6358 -0.0641 0.7550 52521TIP3 H228463 5.019 5.543 0.259 1.1891 0.1263 0.1347 52522TIP3 OH228464 2.069 9.206 2.122 -0.1229 0.0909 0.1086 52522TIP3 H128465 2.022 9.216 2.205 -0.3840 -0.8535 0.0957 52522TIP3 H228466 2.037 9.277 2.067 1.3028 1.7562 1.3499 52523TIP3 OH228467 10.287 1.254 14.720 0.3688 -0.3832 -0.3600 52523TIP3 H128468 10.350 1.323 14.697 0.3749 -0.6716 -1.2426 52523TIP3 H228469 10.202 1.294 14.705 0.2818 0.2681 1.5717 52524TIP3 OH228470 6.202 8.106 13.882 -0.1435 0.4523 0.1125 52524TIP3 H128471 6.242 8.185 13.847 0.6395 -0.0109 -0.0747 52524TIP3 H228472 6.244 8.094 13.967 -0.7820 0.6254 0.4609 52525TIP3 OH228473 1.214 11.455 13.086 0.5583 0.4987 -0.0014 52525TIP3 H128474 1.257 11.448 13.001 1.2820 -0.4677 0.4274 52525TIP3 H228475 1.284 11.475 13.148 -0.0936 2.1840 0.2663 52526TIP3 OH228476 1.039 5.866 12.655 -0.8144 0.1487 0.6575 52526TIP3 H128477 1.006 5.846 12.742 -2.8253 -0.7370 -0.2444 52526TIP3 H228478 0.998 5.950 12.633 0.7328 1.0395 1.0416 52527TIP3 OH228479 5.652 10.154 10.932 0.6012 0.4885 -0.0124 52527TIP3 H128480 5.735 10.177 10.972 0.8961 1.3086 -1.0588 52527TIP3 H228481 5.672 10.079 10.877 0.3931 -0.0388 0.6159 52528TIP3 OH228482 8.154 4.733 2.504 0.0713 -0.2163 0.4663 52528TIP3 H128483 8.245 4.706 2.520 0.1561 0.6131 1.4576 52528TIP3 H228484 8.160 4.825 2.480 -0.2809 -0.8111 -2.2058 52529TIP3 OH228485 9.357 11.074 12.875 0.0079 -0.0548 0.5858 52529TIP3 H128486 9.419 11.137 12.838 -0.3892 -0.8350 -1.5575 52529TIP3 H228487 9.341 11.105 12.964 2.0664 1.1876 0.5840 52530TIP3 OH228488 1.155 0.218 3.130 0.3302 -0.1725 -0.0798 52530TIP3 H128489 1.152 0.202 3.036 0.4149 0.5330 -0.2132 52530TIP3 H228490 1.248 0.214 3.152 0.1383 -4.1364 0.7125 52531TIP3 OH228491 5.174 4.230 14.345 0.9776 0.1948 0.2562 52531TIP3 H128492 5.082 4.233 14.370 0.6260 -1.3107 -0.7087 52531TIP3 H228493 5.196 4.136 14.343 2.8112 0.5360 1.4016 52532TIP3 OH228494 8.042 1.937 11.534 0.6627 -0.6792 -0.9451 52532TIP3 H128495 8.083 2.022 11.550 0.7756 -0.7923 -0.6345 52532TIP3 H228496 8.113 1.882 11.502 1.4685 -1.6925 2.1806 52533TIP3 OH228497 2.416 2.188 12.421 0.4613 -0.6422 0.0388 52533TIP3 H128498 2.473 2.132 12.368 -0.7002 -0.2631 -1.6915 52533TIP3 H228499 2.345 2.130 12.449 0.5704 -0.6144 0.3773 52534TIP3 OH228500 8.953 9.643 14.571 0.2243 0.0321 0.4328 52534TIP3 H128501 8.950 9.665 14.664 -0.7181 -0.2871 0.4946 52534TIP3 H228502 9.044 9.658 14.545 0.4809 0.1879 1.3885 52535TIP3 OH228503 11.325 4.020 2.570 0.6186 -0.3211 0.5879 52535TIP3 H128504 11.269 3.952 2.533 -0.1493 1.2537 -1.3466 52535TIP3 H228505 11.385 4.043 2.499 -1.3142 3.2574 -0.0892 52536TIP3 OH228506 3.953 3.210 3.766 0.0867 -0.4494 -0.9799 52536TIP3 H128507 3.878 3.188 3.821 -0.0193 0.3434 -0.7918 52536TIP3 H228508 4.027 3.209 3.826 0.1614 -0.7789 -1.0741 52537TIP3 OH228509 5.903 7.978 11.688 0.3356 0.5612 0.1303 52537TIP3 H128510 5.906 7.884 11.671 -0.5844 0.7078 -1.0188 52537TIP3 H228511 5.820 7.991 11.735 -0.2380 0.9436 -0.9427 52538TIP3 OH228512 11.790 5.496 0.756 0.3171 0.2142 0.6624 52538TIP3 H128513 11.826 5.425 0.808 2.3549 0.8876 0.2464 52538TIP3 H228514 11.863 5.557 0.743 -0.3880 0.6593 -1.9631 52539TIP3 OH228515 0.599 1.819 0.081 -0.0788 -0.2568 -0.3348 52539TIP3 H128516 0.638 1.736 0.056 0.7427 -0.1829 0.6228 52539TIP3 H228517 0.506 1.799 0.096 0.3861 -1.3625 1.3799 52540TIP3 OH228518 0.596 11.884 11.973 -0.8946 -0.2441 -0.3386 52540TIP3 H128519 0.539 11.874 12.049 -1.7174 -2.0659 -1.1270 52540TIP3 H228520 0.683 11.861 12.004 -0.4748 2.5706 0.8822 52541TIP3 OH228521 8.411 6.380 12.859 0.2239 0.3430 0.3126 52541TIP3 H128522 8.384 6.471 12.844 0.2231 0.0990 -1.4718 52541TIP3 H228523 8.502 6.385 12.886 0.8904 0.8279 -1.8419 52542TIP3 OH228524 3.286 8.839 13.003 0.1540 0.3710 -0.1835 52542TIP3 H128525 3.245 8.821 12.918 1.1892 -0.0561 -0.6133 52542TIP3 H228526 3.317 8.753 13.033 -0.0066 0.5533 0.5326 52543TIP3 OH228527 9.014 3.029 2.361 0.5966 0.1009 -0.1949 52543TIP3 H128528 8.923 3.041 2.385 1.0028 0.5419 1.2274 52543TIP3 H228529 9.037 2.941 2.393 1.1277 0.6657 1.0091 52544TIP3 OH228530 6.101 3.925 5.093 -0.0221 -1.0274 -0.1013 52544TIP3 H128531 6.135 3.877 5.168 0.5821 0.4578 0.6010 52544TIP3 H228532 6.007 3.908 5.093 -0.1547 -0.4140 1.4764 52545TIP3 OH228533 5.850 6.056 5.073 -0.1863 0.3793 0.5831 52545TIP3 H128534 5.851 6.105 4.990 -0.1474 2.0392 1.5236 52545TIP3 H228535 5.894 6.114 5.135 1.5197 -1.6417 1.3730 52546TIP3 OH228536 0.157 4.870 12.746 -0.0621 -0.3761 -0.2183 52546TIP3 H128537 0.156 4.801 12.812 -0.7815 -1.0735 -0.9364 52546TIP3 H228538 0.079 4.923 12.766 -1.7705 -2.0451 -1.9427 52547TIP3 OH228539 7.216 0.140 12.187 0.1551 0.5280 -0.1576 52547TIP3 H128540 7.201 0.145 12.282 -0.8503 0.2339 -0.2935 52547TIP3 H228541 7.177 0.057 12.161 0.4283 0.6083 -0.8321 52548TIP3 OH228542 8.996 9.479 15.120 0.2920 -0.1937 -0.2962 52548TIP3 H128543 8.914 9.471 15.070 -0.7096 1.1565 1.0574 52548TIP3 H228544 9.052 9.533 15.064 -0.1079 -0.2673 -0.7819 52549TIP3 OH228545 4.345 10.062 5.327 -0.1256 -0.0772 0.4139 52549TIP3 H128546 4.358 10.014 5.408 -0.1486 -1.0521 -0.1535 52549TIP3 H228547 4.258 10.036 5.297 -0.6882 1.2956 0.7362 52550TIP3 OH228548 11.849 4.312 11.635 -0.3932 0.2061 -0.1256 52550TIP3 H128549 11.809 4.332 11.550 2.9177 -0.5008 -2.0446 52550TIP3 H228550 11.862 4.398 11.676 -2.2169 0.5397 -0.1606 52551TIP3 OH228551 0.061 4.699 14.506 0.0982 0.0217 0.1502 52551TIP3 H128552 12.098 4.658 14.502 0.0822 0.1520 -1.9344 52551TIP3 H228553 0.060 4.749 14.588 -1.2599 -1.1101 0.8616 52552TIP3 OH228554 10.195 3.729 13.645 -0.2172 -0.0931 0.1193 52552TIP3 H128555 10.131 3.800 13.654 2.9639 3.3226 -1.4962 52552TIP3 H228556 10.248 3.735 13.725 0.6124 -0.0655 -0.4264 52553TIP3 OH228557 2.757 0.312 11.122 0.2480 0.6934 -0.6928 52553TIP3 H128558 2.748 0.296 11.028 2.1679 2.3612 -1.2178 52553TIP3 H228559 2.796 0.232 11.157 0.1891 0.3397 -1.4274 52554TIP3 OH228560 5.058 1.729 10.467 -0.0079 -0.0377 -0.1738 52554TIP3 H128561 5.008 1.664 10.516 0.4506 -0.5333 -0.3467 52554TIP3 H228562 5.012 1.736 10.383 -0.2224 0.0659 -0.0451 52555TIP3 OH228563 10.862 2.088 2.900 -0.4019 -0.6028 -0.1341 52555TIP3 H128564 10.902 2.149 2.838 0.5875 -0.2464 0.8280 52555TIP3 H228565 10.782 2.132 2.928 -0.1371 -0.1358 -0.1007 52556TIP3 OH228566 7.923 1.346 12.142 0.0150 -0.1890 -0.7479 52556TIP3 H128567 7.893 1.257 12.161 2.5351 -0.4007 3.4549 52556TIP3 H228568 7.853 1.403 12.175 0.2122 -0.6401 0.4731 52557TIP3 OH228569 11.513 3.250 1.504 -0.3822 -0.0451 0.1843 52557TIP3 H128570 11.543 3.327 1.457 0.6056 -0.0901 0.7309 52557TIP3 H228571 11.545 3.176 1.452 1.5765 -0.1093 1.4062 52558TIP3 OH228572 4.324 3.474 14.972 0.1419 -0.2626 -0.0935 52558TIP3 H128573 4.284 3.407 15.029 -0.2545 0.7959 0.9113 52558TIP3 H228574 4.370 3.532 15.032 -0.6957 1.1677 -0.7883 52559TIP3 OH228575 4.498 4.205 1.969 -0.3183 0.1138 -0.9882 52559TIP3 H128576 4.588 4.238 1.972 0.1899 -1.2243 1.5023 52559TIP3 H228577 4.504 4.125 1.918 -0.1670 0.2380 -1.1657 52560TIP3 OH228578 7.438 0.649 1.624 -0.2888 0.3592 -0.3000 52560TIP3 H128579 7.504 0.702 1.667 0.3799 0.1431 -1.0482 52560TIP3 H228580 7.456 0.658 1.530 2.2279 -4.0389 -0.5044 52561TIP3 OH228581 6.601 3.782 12.382 -0.0057 -0.2008 0.7313 52561TIP3 H128582 6.511 3.751 12.394 0.5080 -1.4005 1.7388 52561TIP3 H228583 6.603 3.867 12.426 -0.1874 -1.0248 2.4263 52562TIP3 OH228584 4.101 6.117 1.710 -0.2983 0.3494 0.5930 52562TIP3 H128585 4.011 6.119 1.743 -0.9545 0.9873 -1.1030 52562TIP3 H228586 4.091 6.119 1.615 1.5306 1.1570 0.3824 52563TIP3 OH228587 7.625 4.454 14.893 -0.1361 -0.1570 -0.0300 52563TIP3 H128588 7.706 4.500 14.871 -0.9401 0.1819 -2.6579 52563TIP3 H228589 7.630 4.372 14.843 -1.4147 -0.1079 -0.2795 52564TIP3 OH228590 2.066 6.420 13.855 0.8137 0.1225 0.3747 52564TIP3 H128591 1.973 6.410 13.873 0.4772 -1.5225 -1.8450 52564TIP3 H228592 2.071 6.494 13.793 0.6821 -1.1130 -1.1713 52565TIP3 OH228593 1.399 1.272 2.876 0.5244 0.0610 -0.4853 52565TIP3 H128594 1.393 1.329 2.953 -0.8411 -1.2909 0.4635 52565TIP3 H228595 1.386 1.184 2.911 2.0838 -0.8257 -1.9811 52566TIP3 OH228596 3.239 4.386 0.829 0.1657 0.5797 -0.9563 52566TIP3 H128597 3.243 4.479 0.850 0.6512 0.5960 -1.1141 52566TIP3 H228598 3.329 4.362 0.807 0.5302 -0.4451 1.3431 52567TIP3 OH228599 8.055 1.930 10.399 0.1964 0.1447 0.2580 52567TIP3 H128600 8.025 1.968 10.482 2.3359 0.4572 0.9549 52567TIP3 H228601 8.061 2.004 10.339 0.2846 0.1990 0.3343 52568TIP3 OH228602 2.400 2.030 11.400 -0.2564 -0.2609 0.1702 52568TIP3 H128603 2.370 2.121 11.396 0.3533 -0.0321 0.6280 52568TIP3 H228604 2.358 1.993 11.477 -2.0522 -0.9638 -1.0771 52569TIP3 OH228605 10.874 4.548 11.012 0.3925 -0.3646 0.1239 52569TIP3 H128606 10.919 4.626 10.980 -0.2340 -1.0761 -2.7605 52569TIP3 H228607 10.794 4.581 11.054 1.8832 0.6822 2.3155 52570TIP3 OH228608 0.144 6.063 5.134 -0.4022 -0.2692 0.4175 52570TIP3 H128609 0.219 6.015 5.169 -0.2401 0.5187 1.1670 52570TIP3 H228610 0.068 6.018 5.170 -0.2740 -0.5217 0.3750 52571TIP3 OH228611 3.030 6.095 1.195 0.0894 -0.3368 -0.1694 52571TIP3 H128612 3.066 6.127 1.277 -0.8943 -1.3824 0.7012 52571TIP3 H228613 2.936 6.111 1.201 -0.0287 -0.6769 -0.9598 52572TIP3 OH228614 4.125 5.679 1.678 -0.4385 -0.0149 -0.2949 52572TIP3 H128615 4.198 5.741 1.681 0.0875 -0.6297 1.4939 52572TIP3 H228616 4.140 5.628 1.599 1.7048 -0.7860 0.5239 52573TIP3 OH228617 3.921 11.914 13.141 -0.1409 -0.2821 0.5634 52573TIP3 H128618 3.964 11.999 13.147 -2.6412 1.2128 -0.8080 52573TIP3 H228619 3.979 11.861 13.086 0.2291 1.4642 -0.8152 52574TIP3 OH228620 9.395 0.540 11.811 -0.9216 0.3766 -0.3687 52574TIP3 H128621 9.311 0.544 11.857 -1.4110 -1.8001 -0.9513 52574TIP3 H228622 9.392 0.613 11.749 -1.9253 0.9509 0.3278 52575TIP3 OH228623 4.128 0.870 5.230 0.5483 -0.7427 0.0808 52575TIP3 H128624 4.217 0.900 5.252 -0.0138 0.7294 0.4734 52575TIP3 H228625 4.123 0.876 5.135 0.2610 1.0433 0.1870 52576TIP3 OH228626 5.799 5.506 1.348 -0.3121 -0.7519 -0.0332 52576TIP3 H128627 5.796 5.591 1.304 0.6177 -0.0300 1.1994 52576TIP3 H228628 5.759 5.523 1.434 1.7040 -0.9877 1.0271 52577TIP3 OH228629 8.174 0.190 3.969 -0.1928 -0.0613 -0.3367 52577TIP3 H128630 8.214 0.227 4.048 0.5218 2.2308 -1.6766 52577TIP3 H228631 8.227 0.113 3.950 -0.4831 -0.7659 1.4658 52578TIP3 OH228632 8.531 6.908 11.661 0.2764 -0.5768 -0.0266 52578TIP3 H128633 8.459 6.958 11.622 0.3581 -0.1072 0.4133 52578TIP3 H228634 8.597 6.974 11.683 0.0079 -0.7578 1.3890 52579TIP3 OH228635 10.370 2.907 5.212 -0.3935 -0.4031 -0.0452 52579TIP3 H128636 10.438 2.855 5.170 -0.9385 -2.0572 1.0028 52579TIP3 H228637 10.292 2.852 5.209 -1.3970 0.9559 -0.1407 52580TIP3 OH228638 6.896 0.898 12.698 -0.5703 -0.0277 -0.2305 52580TIP3 H128639 6.941 0.964 12.647 3.1981 -1.4794 0.8583 52580TIP3 H228640 6.825 0.868 12.642 -0.2050 2.4038 -2.1478 52581TIP3 OH228641 9.418 11.079 0.799 1.2911 0.0187 0.0488 52581TIP3 H128642 9.416 11.000 0.745 -0.6261 0.3776 -0.4783 52581TIP3 H228643 9.326 11.105 0.807 1.5562 0.3793 2.9474 52582TIP3 OH228644 7.417 6.668 11.001 -0.1435 -0.1619 -0.4014 52582TIP3 H128645 7.354 6.597 10.987 -0.1395 -0.4947 1.0691 52582TIP3 H228646 7.437 6.700 10.913 1.0925 -3.0576 -1.3014 52583TIP3 OH228647 1.683 6.645 11.648 -0.3773 -0.1076 0.0754 52583TIP3 H128648 1.645 6.641 11.560 -0.6362 1.5596 0.0882 52583TIP3 H228649 1.613 6.615 11.706 -1.1944 1.4414 -0.0531 52584TIP3 OH228650 0.600 11.232 13.274 0.2801 -0.3880 -0.1307 52584TIP3 H128651 0.684 11.214 13.315 -0.2047 -2.9671 -0.0704 52584TIP3 H228652 0.536 11.195 13.334 -0.9467 1.6325 -0.1168 52585TIP3 OH228653 0.734 4.376 12.512 0.0875 -0.1875 -0.6288 52585TIP3 H128654 0.793 4.301 12.523 1.1052 0.8040 1.1303 52585TIP3 H228655 0.650 4.346 12.546 0.5633 -0.4372 0.3448 52586TIP3 OH228656 7.969 2.916 4.343 -0.4901 -0.0975 -0.3125 52586TIP3 H128657 8.051 2.957 4.371 0.1855 -0.8496 -1.1170 52586TIP3 H228658 7.917 2.909 4.423 -0.5567 2.1185 -0.1174 52587TIP3 OH228659 5.762 0.196 4.877 0.3480 -0.1334 0.2886 52587TIP3 H128660 5.736 0.217 4.966 -0.3666 0.8996 -0.1404 52587TIP3 H228661 5.840 0.250 4.861 -0.1423 0.4971 -0.0456 52588TIP3 OH228662 1.533 9.814 0.009 -0.1763 -0.2505 -0.4533 52588TIP3 H128663 1.611 9.764 15.445 -0.4866 -0.7330 -0.4645 52588TIP3 H228664 1.567 9.888 0.059 0.2963 -0.4130 -0.5299 52589TIP3 OH228665 2.725 11.291 11.798 -0.4021 -0.7377 0.4136 52589TIP3 H128666 2.812 11.324 11.772 0.2568 -0.9508 2.2249 52589TIP3 H228667 2.726 11.199 11.770 -0.6581 -0.3599 -0.9237 52590TIP3 OH228668 10.923 10.412 4.342 -0.2981 -0.0994 0.6279 52590TIP3 H128669 10.904 10.318 4.334 -0.1212 -0.0976 0.1394 52590TIP3 H228670 10.839 10.455 4.324 -0.5458 -0.1778 1.5483 52591TIP3 OH228671 5.051 1.458 0.776 -0.7284 -0.3945 -0.1069 52591TIP3 H128672 5.001 1.538 0.784 -3.6518 -2.0496 -0.4142 52591TIP3 H228673 5.113 1.461 0.850 -0.9132 1.9497 0.0249 52592TIP3 OH228674 6.079 7.201 10.094 0.1921 0.4814 -0.1307 52592TIP3 H128675 6.079 7.250 10.011 -0.8040 -0.9207 -0.9928 52592TIP3 H228676 5.989 7.206 10.124 0.3095 0.0290 0.2959 52593TIP3 OH228677 10.022 11.521 9.706 0.3706 -0.6414 0.2630 52593TIP3 H128678 10.051 11.437 9.669 2.6571 0.4464 -0.5925 52593TIP3 H228679 10.017 11.580 9.630 0.9714 0.5477 1.1112 52594TIP3 OH228680 2.498 10.621 9.619 0.2877 -0.2409 0.0261 52594TIP3 H128681 2.408 10.651 9.605 0.2403 -1.2041 -2.3552 52594TIP3 H228682 2.489 10.530 9.647 0.5284 -0.0864 0.6225 52595TIP3 OH228683 2.551 10.494 5.978 0.8513 0.1010 -0.4053 52595TIP3 H128684 2.578 10.408 6.011 0.9405 -0.1293 -1.0580 52595TIP3 H228685 2.480 10.521 6.036 0.8658 -0.3832 -0.1562 52596TIP3 OH228686 1.343 8.956 14.392 -0.3272 -0.3209 -0.1005 52596TIP3 H128687 1.322 9.015 14.320 0.4134 -0.3056 -0.3128 52596TIP3 H228688 1.258 8.924 14.423 -0.6488 -0.3727 -1.0131 52597TIP3 OH228689 10.675 7.189 4.238 -0.2721 -0.2595 0.1176 52597TIP3 H128690 10.699 7.185 4.146 0.5926 -1.6636 0.3782 52597TIP3 H228691 10.634 7.275 4.249 -2.2921 -0.8757 -2.0109 52598TIP3 OH228692 5.444 11.508 10.748 -0.1873 0.1043 0.0571 52598TIP3 H128693 5.420 11.504 10.841 -0.9741 -1.1211 -0.1670 52598TIP3 H228694 5.518 11.447 10.739 -2.5341 -2.9010 -0.7274 52599TIP3 OH228695 4.896 2.855 9.800 -0.1891 -0.1603 -0.2831 52599TIP3 H128696 4.829 2.834 9.735 0.1821 -3.3919 0.2030 52599TIP3 H228697 4.978 2.855 9.751 -0.3131 2.4484 -0.6283 52600TIP3 OH228698 3.100 7.960 11.669 0.4242 0.1679 -0.9873 52600TIP3 H128699 3.061 7.882 11.631 -1.1577 1.8094 -2.9685 52600TIP3 H228700 3.056 7.971 11.753 -0.3153 -0.3244 -1.3025 52601TIP3 OH228701 4.949 2.005 12.196 0.1359 -0.6520 0.2336 52601TIP3 H128702 4.942 1.974 12.106 1.0426 -1.2747 0.3640 52601TIP3 H228703 4.885 2.076 12.202 2.3870 1.7680 -1.9151 52602TIP3 OH228704 11.764 7.978 1.748 -0.5951 0.0345 -0.4957 52602TIP3 H128705 11.705 7.905 1.767 -1.1325 0.9767 1.7098 52602TIP3 H228706 11.707 8.054 1.739 0.1764 1.2929 3.3048 52603TIP3 OH228707 11.548 10.718 0.781 -0.0422 -0.1079 0.4347 52603TIP3 H128708 11.624 10.759 0.740 0.7967 -1.7500 0.2740 52603TIP3 H228709 11.546 10.753 0.870 0.3362 0.6435 0.1551 52604TIP3 OH228710 1.091 1.191 4.708 0.0128 -0.2822 0.4755 52604TIP3 H128711 1.013 1.206 4.762 -2.4345 -3.4492 -1.7741 52604TIP3 H228712 1.122 1.104 4.733 0.6608 -0.5235 -1.0353 52605TIP3 OH228713 5.118 1.955 1.716 0.2689 0.5839 0.6397 52605TIP3 H128714 5.067 1.888 1.670 -2.8708 1.0690 3.0253 52605TIP3 H228715 5.151 2.012 1.647 -2.2357 0.0324 -1.1736 52606TIP3 OH228716 6.316 9.658 10.912 0.2276 -0.0672 0.4963 52606TIP3 H128717 6.255 9.597 10.953 0.3440 0.7014 1.8842 52606TIP3 H228718 6.269 9.691 10.836 -0.1659 -1.2293 0.2241 52607TIP3 OH228719 7.371 6.948 0.666 -0.1822 0.3409 0.2745 52607TIP3 H128720 7.423 7.017 0.624 -0.9786 1.0008 0.3270 52607TIP3 H228721 7.406 6.941 0.754 0.2714 0.2806 0.0909 52608TIP3 OH228722 6.247 4.035 3.909 -0.0657 0.2965 0.3189 52608TIP3 H128723 6.221 4.096 3.840 1.2465 0.7558 0.2032 52608TIP3 H228724 6.183 3.965 3.904 -1.1952 1.3169 -0.0092 52609TIP3 OH228725 8.891 9.391 14.055 -0.3890 -0.3138 0.7080 52609TIP3 H128726 8.916 9.465 14.111 -0.3445 0.3479 -0.1791 52609TIP3 H228727 8.861 9.324 14.117 2.7741 -0.8881 1.8104 52610TIP3 OH228728 1.037 1.794 10.438 -0.4824 -0.7332 -0.7888 52610TIP3 H128729 0.962 1.854 10.436 -0.6349 -0.9359 -2.7870 52610TIP3 H228730 0.998 1.707 10.444 -0.3403 -0.7534 -0.1295 52611TIP3 OH228731 11.283 9.490 10.416 0.3197 0.2852 0.2600 52611TIP3 H128732 11.283 9.448 10.502 -0.2462 -0.1435 0.0559 52611TIP3 H228733 11.214 9.445 10.367 0.8380 0.3289 -0.5188 52612TIP3 OH228734 10.915 11.496 11.411 0.2048 -0.0291 0.2887 52612TIP3 H128735 10.899 11.581 11.452 3.2606 0.7605 0.1382 52612TIP3 H228736 10.892 11.509 11.320 1.3204 0.9462 0.1089 52613TIP3 OH228737 7.561 1.644 13.786 -0.2406 -0.2454 -0.7527 52613TIP3 H128738 7.492 1.679 13.729 -0.7085 2.0337 1.0876 52613TIP3 H228739 7.627 1.713 13.789 0.6692 -1.1123 -0.0099 52614TIP3 OH228740 1.976 4.000 13.578 0.6120 0.6610 0.5568 52614TIP3 H128741 1.993 4.081 13.530 2.9349 0.0453 0.1955 52614TIP3 H228742 1.934 4.028 13.659 -0.6673 1.9887 -0.5304 52615TIP3 OH228743 8.966 6.431 0.570 0.4889 -0.0323 0.0344 52615TIP3 H128744 8.893 6.447 0.629 -0.1359 -0.8480 -0.4923 52615TIP3 H228745 9.030 6.498 0.592 0.7791 -0.9999 2.4401 52616TIP3 OH228746 9.011 10.920 13.454 -0.1290 -0.4252 -0.3867 52616TIP3 H128747 9.042 11.006 13.484 0.6719 -0.9543 0.3456 52616TIP3 H228748 9.062 10.902 13.375 1.8417 -1.4653 1.0204 52617TIP3 OH228749 7.096 9.487 13.606 -0.4055 -1.6789 -0.0571 52617TIP3 H128750 7.110 9.461 13.515 0.0984 -1.6102 -0.0016 52617TIP3 H228751 7.043 9.416 13.642 0.6250 -2.4590 -0.0153 52618TIP3 OH228752 10.918 11.950 10.486 0.7209 0.0485 0.2553 52618TIP3 H128753 10.929 11.857 10.462 -2.5244 -0.0982 -1.1909 52618TIP3 H228754 10.886 11.991 10.406 -0.0705 1.9366 1.4852 52619TIP3 OH228755 3.620 9.008 11.310 -0.5415 -0.1345 0.2175 52619TIP3 H128756 3.570 9.019 11.228 -0.2233 -0.1020 0.0264 52619TIP3 H228757 3.639 8.914 11.313 0.7211 0.0800 -0.5045 52620TIP3 OH228758 8.586 1.729 15.305 0.4862 0.4815 -0.1776 52620TIP3 H128759 8.631 1.648 15.329 0.5485 1.1521 2.2513 52620TIP3 H228760 8.494 1.711 15.320 0.3901 0.5465 -0.6699 52621TIP3 OH228761 6.193 4.911 4.582 -0.1043 -0.2555 0.3736 52621TIP3 H128762 6.120 4.858 4.549 -1.0361 1.3237 -0.1927 52621TIP3 H228763 6.175 4.921 4.676 -0.8614 0.4746 0.1603 52622TIP3 OH228764 9.873 1.636 9.616 -0.1792 -0.5637 -0.5895 52622TIP3 H128765 9.946 1.603 9.667 0.1571 2.0558 0.8123 52622TIP3 H228766 9.911 1.660 9.532 0.5388 0.3968 -0.0119 52623TIP3 OH228767 12.102 3.302 3.106 0.6621 -0.1269 0.0442 52623TIP3 H128768 12.040 3.233 3.083 -0.1835 0.8748 -0.7721 52623TIP3 H228769 12.063 3.345 3.182 0.1338 0.7477 -0.7006 52624TIP3 OH228770 5.134 1.947 4.294 -0.8312 0.0573 -0.2032 52624TIP3 H128771 5.225 1.929 4.274 -0.1855 1.4001 1.3488 52624TIP3 H228772 5.122 2.040 4.271 -1.3875 0.2882 0.9338 52625TIP3 OH228773 7.226 10.900 12.782 -0.0425 -0.3664 -0.6829 52625TIP3 H128774 7.276 10.865 12.856 2.2880 -0.5520 -2.2278 52625TIP3 H228775 7.158 10.836 12.766 0.6712 -1.3420 0.0705 52626TIP3 OH228776 2.375 4.929 10.514 0.3375 -0.3358 -0.3980 52626TIP3 H128777 2.363 4.902 10.423 -2.3479 1.3618 -0.6689 52626TIP3 H228778 2.417 5.015 10.508 -1.3570 0.5540 -0.2006 52627TIP3 OH228779 8.727 2.719 2.660 0.2977 -0.4577 -0.0209 52627TIP3 H128780 8.789 2.780 2.701 0.2760 -0.4953 0.0677 52627TIP3 H228781 8.721 2.750 2.570 0.6536 -0.6175 -0.1016 52628TIP3 OH228782 0.158 4.414 1.023 0.6345 0.0820 0.0116 52628TIP3 H128783 0.248 4.381 1.024 0.1522 -1.3149 1.4013 52628TIP3 H228784 0.123 4.385 0.938 1.1163 -0.4514 -0.0136 52629TIP3 OH228785 6.864 5.369 9.460 -0.3009 -0.2309 -0.3421 52629TIP3 H128786 6.935 5.360 9.523 -1.3052 0.0775 0.8532 52629TIP3 H228787 6.841 5.280 9.436 0.2416 -0.3400 -0.4699 52630TIP3 OH228788 9.887 3.972 12.608 0.1226 -0.5958 -0.2988 52630TIP3 H128789 9.793 3.988 12.605 -0.1616 -2.1250 -0.8141 52630TIP3 H228790 9.917 4.017 12.687 -0.7359 1.2453 -0.9561 52631TIP3 OH228791 11.403 10.419 14.427 0.4609 0.0192 0.2452 52631TIP3 H128792 11.351 10.496 14.447 0.0502 -0.5399 1.4260 52631TIP3 H228793 11.353 10.346 14.465 2.9072 -0.3845 3.0754 52632TIP3 OH228794 7.068 8.221 0.042 -0.0205 -0.0136 -0.4574 52632TIP3 H128795 6.982 8.242 0.006 0.0224 -1.2845 -1.3818 52632TIP3 H228796 7.101 8.304 0.076 -2.6582 0.0694 2.3195 52633TIP3 OH228797 3.911 8.314 2.500 -0.1965 0.6239 0.7507 52633TIP3 H128798 3.987 8.347 2.451 1.3933 -1.2260 1.8174 52633TIP3 H228799 3.887 8.233 2.456 -0.1054 0.0429 1.7368 52634TIP3 OH228800 7.300 9.842 1.172 -0.4796 0.3103 0.2923 52634TIP3 H128801 7.381 9.887 1.146 -0.3185 -1.4826 -2.8947 52634TIP3 H228802 7.325 9.749 1.175 -2.1031 -0.1335 0.6148 52635TIP3 OH228803 0.882 8.995 1.701 0.0654 0.1787 -0.0611 52635TIP3 H128804 0.829 8.981 1.623 -0.0362 -0.8232 0.1755 52635TIP3 H228805 0.821 8.987 1.775 0.5877 -1.4572 0.2354 52636TIP3 OH228806 6.327 0.234 12.233 0.5741 0.1987 0.0455 52636TIP3 H128807 6.375 0.201 12.308 -0.1342 0.9262 0.8360 52636TIP3 H228808 6.305 0.156 12.182 0.2743 -0.3889 1.0576 52637TIP3 OH228809 5.556 6.149 1.953 0.1639 -0.5028 0.3757 52637TIP3 H128810 5.617 6.189 1.892 -0.1076 0.1184 0.5007 52637TIP3 H228811 5.609 6.128 2.030 0.5973 -1.6937 -0.2233 52638TIP3 OH228812 4.826 2.437 13.419 0.3373 -0.1148 -0.1532 52638TIP3 H128813 4.892 2.494 13.460 0.1197 0.5740 -0.7279 52638TIP3 H228814 4.790 2.386 13.492 0.9790 0.0384 0.2812 52639TIP3 OH228815 0.900 4.605 12.489 0.1295 -0.3393 0.0521 52639TIP3 H128816 0.830 4.542 12.508 -0.1154 0.3526 1.5725 52639TIP3 H228817 0.979 4.552 12.484 -0.2527 -0.9247 0.0728 52640TIP3 OH228818 3.243 9.022 4.573 0.1525 -0.1571 -0.0263 52640TIP3 H128819 3.321 9.052 4.619 0.1866 0.8938 -0.7140 52640TIP3 H228820 3.174 9.083 4.601 -1.1038 -2.5178 2.4921 52641TIP3 OH228821 3.371 9.388 12.367 -0.2467 -0.2734 -0.3539 52641TIP3 H128822 3.374 9.293 12.374 0.1916 -0.3084 -0.9835 52641TIP3 H228823 3.277 9.409 12.364 -0.3931 -0.5590 1.2955 52642TIP3 OH228824 11.654 6.636 10.654 -0.8783 -0.2405 -0.4980 52642TIP3 H128825 11.631 6.568 10.591 1.0509 0.1800 -1.7353 52642TIP3 H228826 11.634 6.719 10.610 1.9903 0.1245 -1.3597 52643TIP3 OH228827 1.475 5.871 14.278 0.0546 -0.3126 -0.1984 52643TIP3 H128828 1.406 5.840 14.220 -0.1970 -0.7071 0.3016 52643TIP3 H228829 1.473 5.810 14.351 -3.0909 2.9294 2.8442 52644TIP3 OH228830 5.939 1.444 2.150 -0.4962 -0.1852 -0.1424 52644TIP3 H128831 5.930 1.349 2.156 -1.3717 -0.0496 0.8917 52644TIP3 H228832 5.891 1.469 2.072 -2.5845 -0.3354 1.0221 52645TIP3 OH228833 8.050 3.822 2.783 -0.5418 -0.0834 -0.0919 52645TIP3 H128834 8.031 3.900 2.836 -0.5372 -0.5045 0.5424 52645TIP3 H228835 8.023 3.749 2.838 0.5409 -0.5822 -0.1943 52646TIP3 OH228836 1.244 8.909 1.660 0.5917 -0.3545 0.1588 52646TIP3 H128837 1.306 8.981 1.674 0.3872 -0.2046 0.3154 52646TIP3 H228838 1.167 8.935 1.711 0.1683 -0.2436 -0.5341 52647TIP3 OH228839 10.754 6.802 0.746 -0.3011 0.1384 -0.1221 52647TIP3 H128840 10.842 6.787 0.711 0.0847 -1.0465 1.2860 52647TIP3 H228841 10.702 6.827 0.669 1.3300 1.2773 -0.9134 52648TIP3 OH228842 4.062 9.536 12.912 -0.0885 0.1393 -0.0782 52648TIP3 H128843 4.043 9.474 12.983 0.2100 0.7737 0.5589 52648TIP3 H228844 4.039 9.488 12.832 -3.0540 0.3563 0.5449 52649TIP3 OH228845 3.638 6.847 11.817 0.6362 -0.0597 0.2215 52649TIP3 H128846 3.686 6.830 11.736 0.6884 -1.1399 0.4719 52649TIP3 H228847 3.549 6.817 11.800 0.4002 0.5929 0.2526 52650TIP3 OH228848 10.865 8.679 15.441 0.2314 0.3524 -0.2124 52650TIP3 H128849 10.899 8.639 15.361 -0.0579 -0.3139 -0.0176 52650TIP3 H228850 10.923 8.647 0.049 0.2436 0.6044 -0.1061 52651TIP3 OH228851 11.335 1.331 1.203 0.1111 -0.0011 -0.1923 52651TIP3 H128852 11.430 1.329 1.212 0.0941 1.3089 0.5097 52651TIP3 H228853 11.315 1.421 1.179 -0.8590 -0.5925 -1.7900 52652TIP3 OH228854 3.447 2.275 5.078 0.2384 0.0527 -0.0188 52652TIP3 H128855 3.430 2.198 5.133 1.5653 -0.6538 -0.5576 52652TIP3 H228856 3.541 2.274 5.063 0.1024 1.0664 -1.0910 52653TIP3 OH228857 1.928 1.563 4.326 0.0405 -0.1421 -0.0590 52653TIP3 H128858 1.984 1.560 4.404 -0.2336 -0.2507 0.1356 52653TIP3 H228859 1.939 1.477 4.285 -0.3012 -0.3182 0.2077 52654TIP3 OH228860 11.531 9.383 12.487 0.4171 0.2848 -0.1013 52654TIP3 H128861 11.456 9.356 12.540 -0.9416 0.3772 -1.8897 52654TIP3 H228862 11.573 9.452 12.538 -2.0310 1.8100 0.0133 52655TIP3 OH228863 3.485 3.874 2.062 -0.2034 0.0104 -0.3868 52655TIP3 H128864 3.403 3.860 2.109 0.1095 -2.7664 -0.5308 52655TIP3 H228865 3.547 3.901 2.129 -0.5060 -0.8758 0.2610 52656TIP3 OH228866 0.314 0.116 1.563 0.1292 0.2700 0.5621 52656TIP3 H128867 0.321 0.026 1.529 0.4997 0.7281 -0.6143 52656TIP3 H228868 0.299 0.104 1.657 -2.5567 -1.0799 0.0431 52657TIP3 OH228869 5.626 2.940 3.284 -0.0728 -0.5946 0.1976 52657TIP3 H128870 5.576 2.937 3.203 1.1037 -0.7944 -0.5541 52657TIP3 H228871 5.577 2.885 3.345 -0.8978 -0.5600 -0.4192 52658TIP3 OH228872 5.085 7.466 15.012 -0.0648 -0.1655 -0.0661 52658TIP3 H128873 4.996 7.458 15.047 0.2416 0.1437 0.7928 52658TIP3 H228874 5.134 7.396 15.055 -0.0914 -0.9357 -1.2364 52659TIP3 OH228875 5.943 2.595 14.658 -0.0262 0.0206 -0.2108 52659TIP3 H128876 5.931 2.521 14.717 -1.0958 0.9671 0.8124 52659TIP3 H228877 6.038 2.604 14.649 0.1279 -0.7929 0.5106 52660TIP3 OH228878 7.894 11.400 3.490 0.1254 -0.2519 0.3957 52660TIP3 H128879 7.974 11.416 3.440 0.7677 2.0735 1.9662 52660TIP3 H228880 7.925 11.388 3.580 -1.1560 -1.8943 0.6683 52661TIP3 OH228881 8.902 11.812 13.249 -0.1243 -0.0286 -0.2550 52661TIP3 H128882 8.846 11.863 13.191 -0.4483 -0.0219 0.0591 52661TIP3 H228883 8.891 11.853 13.335 -1.2987 -1.3052 0.2571 52662TIP3 OH228884 9.869 10.374 5.353 0.1358 -0.0705 -0.4245 52662TIP3 H128885 9.853 10.357 5.446 3.2595 -1.0210 0.0522 52662TIP3 H228886 9.830 10.460 5.338 -0.1147 0.2795 1.8573 52663TIP3 OH228887 4.045 8.906 1.864 -0.2788 0.7007 -0.0334 52663TIP3 H128888 3.982 8.891 1.935 1.7098 -2.0319 1.3162 52663TIP3 H228889 3.994 8.895 1.784 -1.6849 -0.9311 1.0129 52664TIP3 OH228890 10.697 7.511 3.878 0.1240 0.6467 0.4077 52664TIP3 H128891 10.752 7.588 3.865 -0.5204 1.1350 0.5902 52664TIP3 H228892 10.739 7.464 3.951 -0.1049 1.3936 1.0302 52665TIP3 OH228893 1.312 5.681 12.433 -0.3051 -0.2766 0.4182 52665TIP3 H128894 1.330 5.773 12.455 -1.4531 0.5781 -1.9402 52665TIP3 H228895 1.228 5.663 12.475 0.2852 -0.5518 1.5420 52666TIP3 OH228896 7.119 0.436 15.077 -0.2310 -0.3369 0.2707 52666TIP3 H128897 7.029 0.416 15.053 -0.7005 1.6034 0.2472 52666TIP3 H228898 7.162 0.459 14.994 0.4003 -1.5952 0.2319 52667TIP3 OH228899 3.718 8.630 3.031 0.2405 -0.2303 -0.0974 52667TIP3 H128900 3.771 8.710 3.037 0.3284 -0.2141 -0.9466 52667TIP3 H228901 3.776 8.560 3.059 0.8826 -0.2749 -1.4517 52668TIP3 OH228902 10.152 7.026 4.539 0.5115 0.2239 0.3204 52668TIP3 H128903 10.075 6.993 4.586 1.7636 0.1373 2.4378 52668TIP3 H228904 10.205 6.948 4.521 -0.8017 -0.0588 -3.1750 52669TIP3 OH228905 5.748 0.348 9.468 0.5340 0.0531 0.5179 52669TIP3 H128906 5.671 0.399 9.493 -0.6408 -0.6946 -1.3597 52669TIP3 H228907 5.734 0.325 9.376 2.6522 -0.7639 0.3257 52670TIP3 OH228908 0.693 6.370 12.846 -0.1101 0.1941 -0.0991 52670TIP3 H128909 0.738 6.450 12.819 0.5261 -0.3055 -0.5418 52670TIP3 H228910 0.710 6.364 12.940 -1.5685 1.4517 0.2919 52671TIP3 OH228911 8.198 9.441 1.049 -0.6095 0.2914 0.0818 52671TIP3 H128912 8.211 9.348 1.035 0.9415 0.3118 1.2250 52671TIP3 H228913 8.224 9.482 0.966 1.5743 -0.0994 0.5318 52672TIP3 OH228914 1.689 2.454 13.112 -0.0953 -0.0428 0.4475 52672TIP3 H128915 1.613 2.500 13.147 -1.2629 -0.2289 -1.6744 52672TIP3 H228916 1.663 2.362 13.111 0.2685 -0.1461 -0.0327 52673TIP3 OH228917 0.640 2.554 3.244 0.1433 -0.4228 0.4918 52673TIP3 H128918 0.692 2.507 3.179 -1.1333 -1.1147 -0.0699 52673TIP3 H228919 0.578 2.489 3.277 -0.0521 0.2467 1.5095 52674TIP3 OH228920 11.786 6.392 10.977 0.4941 0.1061 -0.1737 52674TIP3 H128921 11.784 6.445 10.897 -0.4272 -0.2867 -0.4222 52674TIP3 H228922 11.778 6.302 10.946 -0.5044 -0.0085 0.3839 52675TIP3 OH228923 3.385 3.571 3.924 0.3742 0.4043 0.5588 52675TIP3 H128924 3.447 3.635 3.959 -1.0749 1.6055 1.0029 52675TIP3 H228925 3.311 3.573 3.984 -0.6847 -0.0079 -0.6874 52676TIP3 OH228926 5.046 10.996 4.532 -0.0431 -0.2599 0.4753 52676TIP3 H128927 5.119 10.935 4.544 -0.0860 -0.2578 0.7476 52676TIP3 H228928 5.088 11.082 4.527 -0.0113 -0.2778 0.4270 52677TIP3 OH228929 10.693 4.340 12.380 -0.1092 0.0269 0.3627 52677TIP3 H128930 10.625 4.337 12.313 0.4971 1.7634 -0.4086 52677TIP3 H228931 10.722 4.250 12.389 -1.7378 -0.5798 -0.0941 52678TIP3 OH228932 0.874 10.441 13.563 0.1797 0.4774 0.0306 52678TIP3 H128933 0.885 10.444 13.658 -0.4421 -2.5082 0.2655 52678TIP3 H228934 0.824 10.361 13.546 -1.5969 1.9810 -2.6854 52679TIP3 OH228935 7.704 10.937 0.214 -0.0250 -0.1648 -0.4605 52679TIP3 H128936 7.740 11.011 0.263 1.3806 -1.7557 1.0421 52679TIP3 H228937 7.655 10.887 0.279 -0.3914 -0.9258 -1.3011 52680TIP3 OH228938 11.966 5.904 0.565 0.2189 0.3979 0.3895 52680TIP3 H128939 11.926 5.918 0.651 0.9400 -0.7866 0.9433 52680TIP3 H228940 11.971 5.809 0.556 -1.9428 0.4040 -1.9830 52681TIP3 OH228941 3.593 2.386 13.677 0.2498 -0.1230 -0.5227 52681TIP3 H128942 3.585 2.291 13.690 -2.2092 -0.1137 -1.4255 52681TIP3 H228943 3.557 2.424 13.757 1.9306 0.1043 0.1644 52682TIP3 OH228944 6.243 7.432 12.353 0.3722 0.2650 -0.1318 52682TIP3 H128945 6.277 7.391 12.432 -0.7777 0.8130 0.6938 52682TIP3 H228946 6.221 7.359 12.295 1.5732 -0.1311 -0.1152 52683TIP3 OH228947 10.462 4.943 0.439 0.3759 0.0599 0.2071 52683TIP3 H128948 10.426 4.866 0.485 0.1621 0.8885 1.4887 52683TIP3 H228949 10.406 5.015 0.467 0.5343 0.6794 -1.0359 52684TIP3 OH228950 10.145 9.458 2.548 -0.0699 0.0951 0.3683 52684TIP3 H128951 10.220 9.478 2.492 -0.4464 0.0643 -0.1586 52684TIP3 H228952 10.077 9.518 2.519 -0.2071 0.2233 0.9416 52685TIP3 OH228953 3.806 1.040 12.836 -0.3166 -0.5989 0.1113 52685TIP3 H128954 3.718 1.058 12.869 0.3989 -0.4196 2.0296 52685TIP3 H228955 3.860 1.111 12.870 0.4070 -0.0266 -2.0270 52686TIP3 OH228956 3.297 11.197 2.830 0.0207 0.7386 -0.5990 52686TIP3 H128957 3.294 11.182 2.736 -1.8303 -0.8871 -0.3341 52686TIP3 H228958 3.289 11.110 2.869 2.5734 1.1338 1.1209 52687TIP3 OH228959 10.869 1.470 4.143 0.0040 -0.5188 -0.0949 52687TIP3 H128960 10.959 1.444 4.165 -0.4293 -0.3630 1.9863 52687TIP3 H228961 10.849 1.541 4.203 -1.4817 -0.4470 -0.6449 52688TIP3 OH228962 8.938 8.680 2.831 0.0875 0.0515 0.1421 52688TIP3 H128963 8.972 8.676 2.920 -2.1289 2.1713 1.1942 52688TIP3 H228964 8.847 8.652 2.837 -0.1269 0.2709 -1.4549 52689TIP3 OH228965 4.858 4.487 5.028 -0.4299 0.2137 -0.0626 52689TIP3 H128966 4.813 4.571 5.015 -0.7902 -0.1663 -1.3971 52689TIP3 H228967 4.866 4.450 4.941 0.8371 -0.5951 0.3685 52690TIP3 OH228968 0.864 1.451 2.076 -0.0324 0.1495 -0.0449 52690TIP3 H128969 0.845 1.422 1.987 -0.5277 -0.3356 0.2116 52690TIP3 H228970 0.958 1.470 2.076 -0.0493 0.2566 -0.6921 52691TIP3 OH228971 5.481 0.144 10.115 0.1141 0.1827 -0.0147 52691TIP3 H128972 5.562 0.126 10.162 0.9160 -0.7589 -1.6711 52691TIP3 H228973 5.439 0.059 10.105 -1.0573 0.6493 0.7414 52692TIP3 OH228974 3.624 9.812 3.805 -0.3089 0.0365 0.3243 52692TIP3 H128975 3.681 9.755 3.856 0.6141 0.9123 0.3037 52692TIP3 H228976 3.543 9.817 3.855 0.4447 0.5722 1.5297 52693TIP3 OH228977 0.110 9.763 14.690 0.3376 -0.2006 -0.6381 52693TIP3 H128978 0.180 9.823 14.717 1.9823 -1.7078 -1.3438 52693TIP3 H228979 0.053 9.757 14.767 0.8171 1.2782 -0.1311 52694TIP3 OH228980 3.000 11.474 14.470 -0.2833 0.1323 0.3420 52694TIP3 H128981 2.982 11.505 14.381 0.8370 0.3772 0.1827 52694TIP3 H228982 3.072 11.411 14.459 -0.3169 -0.0310 1.0449 52695TIP3 OH228983 3.374 2.044 13.556 -0.0140 0.1592 0.4805 52695TIP3 H128984 3.445 2.054 13.492 -0.1452 -0.5872 0.2115 52695TIP3 H228985 3.294 2.050 13.503 -0.1261 -0.2548 0.6019 52696TIP3 OH228986 12.092 6.321 2.989 0.3626 -0.2037 0.3740 52696TIP3 H128987 0.015 6.335 2.907 0.8960 -0.1922 0.6802 52696TIP3 H228988 0.007 6.384 3.051 0.2454 -0.4907 0.7455 52697TIP3 OH228989 2.140 9.028 14.919 1.1263 -0.0910 -0.0101 52697TIP3 H128990 2.223 8.992 14.890 1.4142 1.8870 -1.8843 52697TIP3 H228991 2.074 8.984 14.865 1.3414 1.0066 -1.2143 52698TIP3 OH228992 3.740 5.139 11.675 0.2681 -0.0866 -0.8166 52698TIP3 H128993 3.823 5.115 11.634 -0.5092 -1.1614 -1.8256 52698TIP3 H228994 3.722 5.067 11.737 0.7573 0.8484 0.4678 52699TIP3 OH228995 1.932 9.934 3.664 -0.0999 -0.1501 0.5224 52699TIP3 H128996 1.919 9.944 3.569 2.9052 3.2279 0.2546 52699TIP3 H228997 1.867 9.992 3.703 2.0829 2.7976 0.0957 52700TIP3 OH228998 10.237 1.293 9.719 -0.1093 -0.7424 0.0426 52700TIP3 H128999 10.279 1.302 9.634 0.0846 0.2369 0.2312 52700TIP3 H229000 10.183 1.214 9.711 0.2655 -0.9197 -0.8287 52701TIP3 OH229001 9.225 11.614 13.173 0.4284 -0.4125 -0.4475 52701TIP3 H129002 9.218 11.572 13.088 -0.9012 0.4179 -0.7780 52701TIP3 H229003 9.215 11.707 13.155 0.9706 -0.1476 0.5328 52702TIP3 OH229004 9.301 12.112 9.671 0.5610 -0.0765 0.1668 52702TIP3 H129005 9.252 0.057 9.626 -0.2487 -0.1432 0.9395 52702TIP3 H229006 9.307 0.018 9.761 -0.7498 -1.5218 0.7687 52703TIP3 OH229007 10.794 0.705 3.251 0.4686 -0.0195 0.4089 52703TIP3 H129008 10.815 0.783 3.199 0.5721 -0.9905 -1.0764 52703TIP3 H229009 10.874 0.653 3.247 -0.3393 -1.2326 -0.5753 52704TIP3 OH229010 5.904 9.178 5.139 0.0750 -0.0054 -0.3937 52704TIP3 H129011 5.986 9.143 5.174 0.1401 1.4739 1.0699 52704TIP3 H229012 5.888 9.258 5.189 -2.4664 -0.4251 -0.3681 52705TIP3 OH229013 8.102 10.220 3.224 0.1454 0.0797 0.0918 52705TIP3 H129014 8.176 10.280 3.220 1.3863 -1.4339 -3.2199 52705TIP3 H229015 8.042 10.252 3.157 -1.2235 0.0486 1.2672 52706TIP3 OH229016 3.511 3.947 1.223 0.3529 -0.0666 0.1846 52706TIP3 H129017 3.447 3.967 1.292 0.0021 -0.4269 -0.0275 52706TIP3 H229018 3.589 3.997 1.247 -0.0668 0.5215 0.3519 52707TIP3 OH229019 5.228 0.154 9.774 0.3522 0.6894 0.2827 52707TIP3 H129020 5.259 0.236 9.813 3.8984 0.5125 -1.7378 52707TIP3 H229021 5.289 0.087 9.806 0.7272 -0.1860 -2.0722 52708TIP3 OH229022 4.251 7.394 1.835 -0.1272 0.1617 -0.4848 52708TIP3 H129023 4.245 7.407 1.930 2.2602 -0.2048 -0.2111 52708TIP3 H229024 4.236 7.300 1.822 -1.2744 0.3516 -0.5799 52709TIP3 OH229025 8.483 3.096 2.141 -0.4579 0.0799 0.0443 52709TIP3 H129026 8.471 3.185 2.175 0.8761 1.5669 -3.0320 52709TIP3 H229027 8.577 3.087 2.127 -0.5525 -1.8791 0.3166 52710TIP3 OH229028 6.621 8.396 12.219 -1.0219 -0.0993 0.3238 52710TIP3 H129029 6.697 8.342 12.196 -0.6782 -0.0416 1.2579 52710TIP3 H229030 6.650 8.446 12.296 -1.6800 0.6561 0.0927 52711TIP3 OH229031 1.881 3.448 11.938 -0.5399 -0.1643 0.1794 52711TIP3 H129032 1.831 3.469 11.859 -0.3748 3.8733 0.9319 52711TIP3 H229033 1.956 3.507 11.935 2.0698 -3.1213 1.1718 52712TIP3 OH229034 4.991 5.949 14.047 -0.2550 -0.2358 -0.1251 52712TIP3 H129035 5.068 6.006 14.046 1.0759 -1.6581 3.6006 52712TIP3 H229036 5.027 5.860 14.043 -1.8539 -0.9104 -0.2735 52713TIP3 OH229037 5.606 0.201 0.675 -1.0704 0.2207 0.1285 52713TIP3 H129038 5.567 0.179 0.590 -0.2749 0.3823 -0.2916 52713TIP3 H229039 5.550 0.158 0.739 -0.3440 -1.8980 -0.5843 52714TIP3 OH229040 6.008 2.751 10.881 0.0443 -0.1170 -0.8658 52714TIP3 H129041 6.031 2.726 10.971 2.6408 1.4607 -0.9766 52714TIP3 H229042 5.914 2.735 10.875 -0.9276 2.5666 3.1410 52715TIP3 OH229043 7.951 11.464 9.284 -0.2881 0.5421 -0.6471 52715TIP3 H129044 7.950 11.502 9.195 -2.0246 1.7133 -0.1938 52715TIP3 H229045 7.869 11.415 9.289 -0.0867 0.2890 0.2315 52716TIP3 OH229046 10.050 0.245 14.126 0.1188 0.1070 -0.3732 52716TIP3 H129047 10.119 0.182 14.148 -0.9960 -0.9731 0.1233 52716TIP3 H229048 10.008 0.265 14.210 2.4375 4.0410 0.0985 52717TIP3 OH229049 3.575 3.442 4.301 0.0492 -0.8315 -0.0238 52717TIP3 H129050 3.616 3.480 4.224 0.2385 4.4740 2.2210 52717TIP3 H229051 3.640 3.456 4.371 -2.6018 1.1671 2.2629 52718TIP3 OH229052 5.716 4.876 13.256 -0.1242 0.1530 0.0377 52718TIP3 H129053 5.796 4.832 13.286 0.0951 0.0259 -0.7125 52718TIP3 H229054 5.646 4.834 13.306 0.2833 0.3014 0.7411 52719TIP3 OH229055 8.096 3.719 12.123 -0.8940 -0.1137 0.1608 52719TIP3 H129056 8.187 3.698 12.143 -0.8508 -0.7575 -0.6564 52719TIP3 H229057 8.071 3.784 12.189 0.1289 0.0141 0.4371 52720TIP3 OH229058 10.277 10.266 3.120 0.3379 -0.0876 0.2658 52720TIP3 H129059 10.267 10.314 3.038 0.3990 0.1108 0.3764 52720TIP3 H229060 10.237 10.181 3.102 -1.4098 0.6188 0.6242 52721TIP3 OH229061 2.763 8.125 4.548 0.2265 -0.2297 0.9567 52721TIP3 H129062 2.834 8.176 4.587 1.2487 -1.3742 0.6781 52721TIP3 H229063 2.762 8.151 4.456 0.7652 -0.7094 0.8089 52722TIP3 OH229064 3.020 10.155 14.421 0.3908 0.2145 0.6892 52722TIP3 H129065 3.020 10.243 14.457 1.1105 0.2286 0.6652 52722TIP3 H229066 2.978 10.164 14.335 2.4828 0.9664 -0.3035 52723TIP3 OH229067 11.923 2.457 6.409 0.1943 -0.6897 0.5074 52723TIP3 H129068 11.981 2.430 6.480 0.2449 0.7549 1.0506 52723TIP3 H229069 11.847 2.495 6.454 0.0865 -0.0512 -0.1959 52724TIP3 OH229070 0.071 8.401 14.916 -0.0677 -0.1169 -0.0916 52724TIP3 H129071 0.097 8.408 14.824 -0.2133 -0.3185 -0.1503 52724TIP3 H229072 12.109 8.443 14.920 1.0062 2.1671 0.4559 52725TIP3 OH229073 8.137 9.740 1.241 0.1109 -0.0636 0.1917 52725TIP3 H129074 8.202 9.809 1.253 -1.4900 1.9899 -1.8909 52725TIP3 H229075 8.105 9.721 1.329 2.1027 0.2496 1.0410 52726TIP3 OH229076 5.528 1.441 2.011 0.3907 0.2344 0.0069 52726TIP3 H129077 5.489 1.525 2.037 2.7478 1.9014 -1.4212 52726TIP3 H229078 5.457 1.394 1.968 -0.5490 2.3682 -0.9595 52727TIP3 OH229079 3.155 6.847 11.301 -0.3539 0.1214 -0.5350 52727TIP3 H129080 3.195 6.917 11.250 -1.7320 1.2841 -0.0838 52727TIP3 H229081 3.060 6.860 11.289 -0.8851 1.4588 3.5052 52728TIP3 OH229082 2.183 5.375 0.848 0.2487 -0.0567 0.5460 52728TIP3 H129083 2.213 5.466 0.847 -1.0408 0.3880 0.5053 52728TIP3 H229084 2.173 5.351 0.756 0.0657 -0.0572 0.5652 52729TIP3 OH229085 2.255 6.947 4.745 -0.3623 0.3737 -0.0503 52729TIP3 H129086 2.196 6.903 4.806 0.1833 0.1520 0.3326 52729TIP3 H229087 2.339 6.901 4.756 -0.7134 -0.9557 -2.3751 52730TIP3 OH229088 9.330 7.201 3.092 0.1559 -0.0264 0.2120 52730TIP3 H129089 9.266 7.268 3.066 1.8979 1.3595 -0.7539 52730TIP3 H229090 9.371 7.237 3.171 0.8866 -0.0892 -0.1354 52731TIP3 OH229091 3.545 1.530 3.363 -0.0212 -0.0507 0.6153 52731TIP3 H129092 3.578 1.615 3.334 0.0430 -0.3865 -0.3399 52731TIP3 H229093 3.507 1.491 3.284 -1.9385 -0.0478 1.4769 52732TIP3 OH229094 8.070 5.088 3.179 0.1157 -0.4651 0.2608 52732TIP3 H129095 8.014 5.154 3.138 0.2526 0.3754 1.3907 52732TIP3 H229096 8.024 5.006 3.164 0.6110 -0.3762 -2.4098 52733TIP3 OH229097 6.848 7.556 5.951 -0.5780 -0.1749 0.1845 52733TIP3 H129098 6.850 7.475 6.002 -0.3832 -0.2263 0.0980 52733TIP3 H229099 6.761 7.557 5.910 -0.2797 -0.7580 -0.4801 52734TIP3 OH229100 3.950 10.274 13.476 -0.1343 0.4778 0.1376 52734TIP3 H129101 3.950 10.369 13.490 -1.9493 0.9682 -2.4021 52734TIP3 H229102 4.035 10.256 13.435 -0.5768 1.4123 -1.2650 52735TIP3 OH229103 7.598 0.313 5.190 0.7155 0.2964 -0.4313 52735TIP3 H129104 7.588 0.358 5.106 -0.7588 0.6533 -0.0757 52735TIP3 H229105 7.536 0.355 5.248 0.0009 -1.5314 0.1844 52736TIP3 OH229106 7.094 9.811 0.415 0.3942 -0.6412 0.3123 52736TIP3 H129107 7.189 9.824 0.420 0.3487 0.5000 -1.2912 52736TIP3 H229108 7.079 9.773 0.329 -0.8383 1.8215 -0.6393 52737TIP3 OH229109 11.073 9.301 2.282 -0.2622 0.3294 0.3383 52737TIP3 H129110 11.066 9.240 2.356 -0.4046 1.1366 1.0003 52737TIP3 H229111 10.983 9.325 2.262 -0.2782 -0.4740 -0.6078 52738TIP3 OH229112 10.670 10.469 12.464 -0.2636 -0.3402 -0.4232 52738TIP3 H129113 10.672 10.520 12.383 -0.0190 -0.6345 -0.6013 52738TIP3 H229114 10.588 10.420 12.459 0.5467 -1.6664 -1.2995 52739TIP3 OH229115 8.046 7.493 11.777 0.4798 0.1502 -0.2859 52739TIP3 H129116 7.993 7.563 11.815 -0.5553 -0.0061 -1.3658 52739TIP3 H229117 8.019 7.414 11.823 0.5381 0.2283 -0.1169 52740TIP3 OH229118 3.103 7.505 10.462 -0.2129 0.1451 0.0509 52740TIP3 H129119 3.032 7.476 10.405 0.2616 0.8055 -0.8957 52740TIP3 H229120 3.175 7.445 10.443 -0.1331 0.2045 0.1631 52741TIP3 OH229121 0.876 9.145 13.597 0.1647 0.4442 -0.1688 52741TIP3 H129122 0.821 9.099 13.661 -0.5629 0.6105 -0.6722 52741TIP3 H229123 0.965 9.138 13.633 -0.0383 -0.6989 0.1431 52742TIP3 OH229124 4.875 2.910 11.017 -0.5278 0.3346 -0.1842 52742TIP3 H129125 4.784 2.922 10.989 -0.7577 -0.4679 0.2002 52742TIP3 H229126 4.926 2.936 10.941 -1.0909 0.4802 -0.5231 52743TIP3 OH229127 6.859 0.244 13.797 0.4310 -0.4074 0.4021 52743TIP3 H129128 6.889 0.156 13.821 -0.1187 -0.4991 0.7934 52743TIP3 H229129 6.907 0.302 13.856 2.4225 -0.2221 -1.2789 52744TIP3 OH229130 4.501 2.347 12.366 0.0048 -0.4231 -0.3976 52744TIP3 H129131 4.555 2.279 12.325 1.9858 1.8249 -1.8149 52744TIP3 H229132 4.505 2.420 12.304 -0.7742 1.5203 1.7201 52745TIP3 OH229133 3.605 10.011 9.867 0.0925 0.5642 0.1463 52745TIP3 H129134 3.659 10.016 9.946 1.8329 0.2262 -0.9815 52745TIP3 H229135 3.515 10.018 9.900 0.7799 0.9037 2.1054 52746TIP3 OH229136 11.233 7.637 10.193 -0.2896 -0.5806 0.0966 52746TIP3 H129137 11.171 7.600 10.255 0.0874 -0.4240 0.5738 52746TIP3 H229138 11.182 7.650 10.113 -0.6660 -1.2033 0.2271 52747TIP3 OH229139 5.752 0.643 5.270 0.2336 0.1381 0.5233 52747TIP3 H129140 5.812 0.569 5.273 0.1103 -0.1554 -1.8370 52747TIP3 H229141 5.665 0.604 5.263 0.2338 0.4083 -1.7131 52748TIP3 OH229142 11.908 10.319 11.713 -0.0595 0.3156 0.2420 52748TIP3 H129143 11.990 10.288 11.675 -1.3646 -1.5632 -1.2542 52748TIP3 H229144 11.886 10.397 11.663 0.4307 0.3642 0.1036 52749TIP3 OH229145 3.326 1.833 4.891 0.3884 0.4366 0.3065 52749TIP3 H129146 3.261 1.903 4.901 -2.1016 -1.6166 -0.2998 52749TIP3 H229147 3.290 1.759 4.940 2.3865 -0.7686 0.0878 52750TIP3 OH229148 11.757 9.651 1.671 -0.3083 -0.3617 -0.4522 52750TIP3 H129149 11.706 9.727 1.701 0.1040 -0.5271 0.7026 52750TIP3 H229150 11.801 9.682 1.592 -2.0794 -0.1752 -1.4343 52751TIP3 OH229151 4.441 10.545 4.600 0.2820 -0.2398 0.6615 52751TIP3 H129152 4.397 10.498 4.529 0.4428 2.6312 -1.5156 52751TIP3 H229153 4.435 10.486 4.675 -4.1715 -1.4899 -0.3811 52752TIP3 OH229154 2.980 0.898 2.472 0.2791 -0.0990 0.0053 52752TIP3 H129155 2.890 0.928 2.476 0.0373 -0.8166 0.1160 52752TIP3 H229156 2.977 0.820 2.418 0.8629 -0.0288 -0.1379 52753TIP3 OH229157 10.702 8.218 13.408 -0.2127 0.0610 -0.0207 52753TIP3 H129158 10.709 8.226 13.504 1.6879 0.8821 -0.1814 52753TIP3 H229159 10.706 8.124 13.391 -1.2618 -0.1410 0.7224 52754TIP3 OH229160 10.155 9.259 6.500 0.7471 -0.3752 -0.0981 52754TIP3 H129161 10.199 9.343 6.486 -2.1703 1.1382 -1.0516 52754TIP3 H229162 10.137 9.226 6.412 -0.5170 -0.6370 0.2409 52755TIP3 OH229163 10.328 8.532 12.779 -0.5529 -0.3921 -0.0233 52755TIP3 H129164 10.290 8.549 12.865 2.5533 -2.7925 2.0489 52755TIP3 H229165 10.260 8.485 12.731 -1.2187 -2.1020 2.4559 52756TIP3 OH229166 4.578 6.121 1.427 -0.0527 0.3431 0.1390 52756TIP3 H129167 4.667 6.107 1.393 -0.4227 -0.8551 -0.4261 52756TIP3 H229168 4.539 6.033 1.426 -1.3044 0.8844 0.2025 52757TIP3 OH229169 3.759 2.232 14.021 -0.0366 0.1071 0.2386 52757TIP3 H129170 3.733 2.209 13.932 0.3290 -1.1018 0.4399 52757TIP3 H229171 3.694 2.189 14.077 0.0237 0.4517 0.5784 52758TIP3 OH229172 10.852 4.330 2.539 0.2010 0.0282 0.0184 52758TIP3 H129173 10.773 4.335 2.485 0.9829 2.5749 -1.0507 52758TIP3 H229174 10.917 4.288 2.483 -0.5302 -3.0056 1.2441 52759TIP3 OH229175 6.279 5.388 4.530 0.1842 0.5507 0.5892 52759TIP3 H129176 6.361 5.354 4.565 1.0738 1.4505 -0.5530 52759TIP3 H229177 6.290 5.483 4.531 0.3112 0.6322 -2.1662 52760TIP3 OH229178 8.283 0.205 4.295 0.3749 -0.4666 -0.3001 52760TIP3 H129179 8.287 0.287 4.344 0.4743 -0.3602 -0.4850 52760TIP3 H229180 8.200 0.165 4.321 -1.7396 1.6054 -3.2389 52761TIP3 OH229181 5.266 10.510 0.141 -0.1127 -0.0405 -0.3346 52761TIP3 H129182 5.353 10.470 0.146 0.0320 0.2791 -0.3113 52761TIP3 H229183 5.205 10.436 0.150 0.1554 -0.3661 -1.1487 52762TIP3 OH229184 2.543 11.351 14.291 -0.0186 -0.2177 -0.6815 52762TIP3 H129185 2.482 11.411 14.334 0.2794 -1.6399 1.9106 52762TIP3 H229186 2.500 11.266 14.293 1.2913 -0.9006 -0.4697 52763TIP3 OH229187 4.858 1.200 13.377 -0.2137 0.3770 0.5287 52763TIP3 H129188 4.793 1.269 13.370 -1.9547 -1.1082 1.3341 52763TIP3 H229189 4.942 1.246 13.370 -1.2295 2.8132 2.6043 52764TIP3 OH229190 1.883 1.422 12.438 0.4027 -0.1161 -0.0337 52764TIP3 H129191 1.938 1.500 12.448 2.9229 -1.7987 0.2339 52764TIP3 H229192 1.937 1.361 12.388 -2.0090 -1.2607 -1.3949 52765TIP3 OH229193 9.239 1.654 14.010 0.0471 -0.0441 -0.2159 52765TIP3 H129194 9.259 1.665 13.917 0.8695 0.7027 0.0375 52765TIP3 H229195 9.146 1.630 14.012 -0.1800 0.7101 -1.1822 52766TIP3 OH229196 0.281 3.149 14.094 0.2219 -0.3150 -0.0263 52766TIP3 H129197 0.294 3.241 14.070 3.1062 -0.0532 1.9964 52766TIP3 H229198 0.366 3.108 14.076 -0.2453 -2.0040 1.3942 52767TIP3 OH229199 10.721 6.938 15.007 0.4973 0.1624 -0.2324 52767TIP3 H129200 10.773 6.964 15.083 -0.7591 -3.2642 2.1090 52767TIP3 H229201 10.631 6.937 15.040 -0.2806 -0.0410 -2.2480 52768TIP3 OH229202 2.160 4.667 13.258 0.5361 -0.1984 -0.2456 52768TIP3 H129203 2.188 4.752 13.225 2.4624 0.0037 1.6853 52768TIP3 H229204 2.069 4.682 13.287 1.0024 1.3759 0.5496 52769TIP3 OH229205 1.778 10.075 12.423 0.0074 -0.0782 0.3351 52769TIP3 H129206 1.780 10.110 12.512 -0.1166 0.4336 0.1419 52769TIP3 H229207 1.861 10.028 12.414 -0.6799 -1.5315 1.2692 52770TIP3 OH229208 1.618 10.241 5.290 -0.1690 -0.0767 0.0015 52770TIP3 H129209 1.580 10.194 5.364 -1.0545 -0.8982 -0.9490 52770TIP3 H229210 1.669 10.312 5.330 -1.3073 0.0130 1.3561 52771TIP3 OH229211 8.118 1.003 14.771 -0.7126 0.3105 0.3550 52771TIP3 H129212 8.116 1.050 14.855 -1.0068 -0.0988 0.5786 52771TIP3 H229213 8.184 1.050 14.719 -1.6806 1.5852 0.2204 52772TIP3 OH229214 0.672 10.061 13.146 -0.1785 0.4368 -0.0213 52772TIP3 H129215 0.661 10.150 13.181 0.7109 0.1385 1.0918 52772TIP3 H229216 0.623 10.006 13.207 -1.5733 0.2281 -1.2662 52773TIP3 OH229217 10.858 1.977 11.805 0.0361 0.6298 -0.4259 52773TIP3 H129218 10.784 1.920 11.783 0.1689 0.3180 -0.0748 52773TIP3 H229219 10.874 1.961 11.898 1.7855 -0.7712 -0.9123 52774TIP3 OH229220 4.163 10.556 6.020 -0.5307 -0.0486 -0.1122 52774TIP3 H129221 4.067 10.559 6.019 -0.9162 -1.0976 4.6609 52774TIP3 H229222 4.183 10.462 6.020 0.4207 0.1460 -0.0290 52775TIP3 OH229223 10.188 11.591 13.209 0.7151 0.4112 0.1517 52775TIP3 H129224 10.096 11.588 13.185 0.5895 1.4504 0.4326 52775TIP3 H229225 10.221 11.503 13.193 0.1215 0.4932 -1.7597 52776TIP3 OH229226 8.551 5.848 15.205 -0.5376 0.5383 -0.1279 52776TIP3 H129227 8.530 5.768 15.157 -0.6439 -0.0851 0.9083 52776TIP3 H229228 8.621 5.822 15.265 -0.4700 1.2637 0.1210 52777TIP3 OH229229 5.253 10.088 14.809 0.2125 -0.0569 -0.3782 52777TIP3 H129230 5.163 10.107 14.782 0.6560 -0.0691 -2.0043 52777TIP3 H229231 5.296 10.061 14.728 1.2420 -1.7429 0.6878 52778TIP3 OH229232 4.908 0.881 0.537 0.1119 -0.6051 -0.1941 52778TIP3 H129233 4.987 0.854 0.492 -0.3679 1.4495 -2.4782 52778TIP3 H229234 4.939 0.927 0.615 1.2257 0.3834 -1.1899 52779TIP3 OH229235 10.508 4.935 13.888 0.4500 -0.4000 -0.2979 52779TIP3 H129236 10.603 4.938 13.905 -0.1552 -0.1510 4.3998 52779TIP3 H229237 10.489 5.018 13.846 1.9517 1.2745 2.0655 52780TIP3 OH229238 4.360 0.971 0.129 0.1648 0.0129 -0.0410 52780TIP3 H129239 4.302 1.005 0.196 0.7987 0.2654 0.3952 52780TIP3 H229240 4.305 0.916 0.074 -1.0998 2.3947 -1.2948 52781TIP3 OH229241 5.013 8.587 10.275 -0.0130 -0.1138 0.1702 52781TIP3 H129242 4.949 8.652 10.245 -0.0090 0.6180 1.6385 52781TIP3 H229243 5.051 8.552 10.195 -2.2990 -0.6360 -0.7868 52782TIP3 OH229244 1.759 4.818 14.431 0.0834 -0.2311 0.0563 52782TIP3 H129245 1.726 4.765 14.359 0.4216 1.2334 -1.2307 52782TIP3 H229246 1.849 4.788 14.444 -0.2051 -0.9809 0.3505 52783TIP3 OH229247 6.785 11.060 9.651 -0.1532 -0.2035 -0.3757 52783TIP3 H129248 6.704 11.110 9.647 -0.1518 -0.1187 0.4863 52783TIP3 H229249 6.800 11.031 9.561 -1.0289 -0.0468 -0.5765 52784TIP3 OH229250 3.848 9.768 15.248 0.6348 -0.0847 -0.5318 52784TIP3 H129251 3.757 9.782 15.274 0.4822 1.3518 -1.7142 52784TIP3 H229252 3.879 9.855 15.221 2.4398 -0.4962 0.0825 52785TIP3 OH229253 0.367 5.068 4.306 -0.0103 0.2245 0.6954 52785TIP3 H129254 0.379 5.025 4.390 -1.3644 0.1316 0.8657 52785TIP3 H229255 0.438 5.131 4.300 0.1370 0.1838 1.8733 52786TIP3 OH229256 6.396 2.110 10.703 -0.1253 0.8720 -0.3015 52786TIP3 H129257 6.340 2.144 10.773 -1.7378 0.6033 -1.4129 52786TIP3 H229258 6.484 2.135 10.729 -0.6633 0.7914 1.8209 52787TIP3 OH229259 4.491 4.966 1.215 -0.5321 0.1539 0.6706 52787TIP3 H129260 4.565 4.907 1.223 0.9062 1.6962 -0.5305 52787TIP3 H229261 4.417 4.910 1.192 1.1139 -1.0516 -2.1840 52788TIP3 OH229262 3.529 7.810 3.682 -0.1843 0.4019 0.5457 52788TIP3 H129263 3.437 7.795 3.703 -0.0964 -0.7234 0.1827 52788TIP3 H229264 3.577 7.763 3.750 0.1446 1.3567 0.9972 52789TIP3 OH229265 9.035 4.752 12.016 -0.0705 0.1173 -0.2045 52789TIP3 H129266 9.009 4.834 11.976 -0.4251 0.6156 0.9848 52789TIP3 H229267 8.953 4.703 12.027 -0.4976 1.2567 2.5985 52790TIP3 OH229268 3.094 1.040 1.305 0.1167 -0.8819 0.5046 52790TIP3 H129269 3.085 1.098 1.380 0.5305 -0.2726 0.0939 52790TIP3 H229270 3.021 0.979 1.313 -1.0201 0.4003 0.3243 52791TIP3 OH229271 2.515 0.856 10.313 -0.3788 0.5187 -0.5976 52791TIP3 H129272 2.584 0.800 10.350 0.4118 2.1611 0.5322 52791TIP3 H229273 2.493 0.814 10.230 0.4211 -1.2627 0.0278 52792TIP3 OH229274 6.332 3.276 12.594 0.2959 0.1693 -0.4662 52792TIP3 H129275 6.315 3.299 12.502 -1.2550 -1.5360 -0.6633 52792TIP3 H229276 6.343 3.360 12.638 -0.4383 1.0855 -1.9469 52793TIP3 OH229277 4.292 1.548 0.231 0.8059 0.0930 -0.6369 52793TIP3 H129278 4.347 1.618 0.268 1.1628 -1.1442 1.3475 52793TIP3 H229279 4.205 1.566 0.267 0.7719 -0.1570 -0.5961 52794TIP3 OH229280 10.039 2.511 15.335 -0.2563 0.1740 -0.0562 52794TIP3 H129281 10.044 2.425 15.377 0.1350 0.3057 0.1582 52794TIP3 H229282 10.084 2.571 15.394 1.5921 0.1127 -1.3034 52795TIP3 OH229283 11.207 5.097 14.417 -0.7195 -0.2723 -0.7423 52795TIP3 H129284 11.237 5.124 14.504 -0.5419 -0.8057 -0.6375 52795TIP3 H229285 11.275 5.128 14.358 -0.3899 -0.7112 -0.5959 52796TIP3 OH229286 4.450 9.756 12.121 0.2947 -0.4841 -0.0969 52796TIP3 H129287 4.413 9.678 12.078 1.4759 -0.3639 -1.3919 52796TIP3 H229288 4.374 9.813 12.134 -0.1678 -0.5846 -1.9531 52797TIP3 OH229289 4.765 11.934 10.296 0.3498 0.0894 -0.2556 52797TIP3 H129290 4.727 11.979 10.221 -0.0315 0.6829 0.2859 52797TIP3 H229291 4.729 11.979 10.372 4.0947 2.4550 0.3752 52798TIP3 OH229292 10.894 8.613 4.978 -0.1825 -0.4217 0.6314 52798TIP3 H129293 10.955 8.651 4.915 0.5692 0.9013 2.0930 52798TIP3 H229294 10.812 8.604 4.929 0.6400 -0.4299 -0.8107 52799TIP3 OH229295 0.646 7.382 13.323 0.0043 -0.0606 -0.0886 52799TIP3 H129296 0.647 7.383 13.227 -1.3217 1.2744 -0.1300 52799TIP3 H229297 0.554 7.392 13.346 0.1013 -1.9997 1.3649 52800TIP3 OH229298 6.708 2.268 14.908 -0.0839 -0.1214 0.0016 52800TIP3 H129299 6.728 2.217 14.829 2.2290 0.8142 -0.1061 52800TIP3 H229300 6.651 2.211 14.959 0.7103 -1.9781 -1.0482 52801TIP3 OH229301 1.979 8.408 2.667 0.1292 0.1591 -0.2950 52801TIP3 H129302 2.049 8.411 2.601 0.8935 -0.9891 0.4331 52801TIP3 H229303 1.899 8.428 2.617 1.0190 2.2833 -0.9985 52802TIP3 OH229304 11.552 0.732 4.536 -0.9151 -0.4341 -0.5782 52802TIP3 H129305 11.581 0.768 4.452 -1.3495 0.1726 -0.4737 52802TIP3 H229306 11.632 0.700 4.578 -0.8090 -1.6962 -1.6656 52803TIP3 OH229307 9.518 10.485 13.262 0.0629 0.2894 0.9215 52803TIP3 H129308 9.570 10.435 13.199 0.8350 0.8510 1.0856 52803TIP3 H229309 9.460 10.539 13.208 -0.6020 -0.5850 0.7405 52804TIP3 OH229310 7.235 1.826 0.461 0.7220 -0.1245 0.1902 52804TIP3 H129311 7.295 1.782 0.401 -0.0840 0.2698 -0.9284 52804TIP3 H229312 7.182 1.755 0.498 1.4473 -0.4046 0.7274 52805TIP3 OH229313 0.863 9.537 0.294 -0.4144 -0.7157 0.2022 52805TIP3 H129314 0.936 9.556 0.235 -0.3887 0.4281 0.5791 52805TIP3 H229315 0.814 9.618 0.299 -1.3239 -1.2696 0.5123 52806TIP3 OH229316 10.122 10.302 2.658 0.6945 0.3023 -0.1276 52806TIP3 H129317 10.049 10.359 2.637 0.3222 -0.5554 -1.2807 52806TIP3 H229318 10.087 10.239 2.722 1.2527 1.6293 1.5722 52807TIP3 OH229319 1.313 7.387 5.871 -0.0364 0.7223 -0.4404 52807TIP3 H129320 1.375 7.404 5.942 1.0244 0.8863 -1.3845 52807TIP3 H229321 1.258 7.316 5.904 1.2213 -0.0386 0.0804 52808TIP3 OH229322 7.878 10.031 10.442 0.0873 -0.1410 0.1901 52808TIP3 H129323 7.805 9.972 10.422 0.5926 -0.2229 -1.5125 52808TIP3 H229324 7.836 10.109 10.479 -0.7674 -0.6166 0.2410 52809TIP3 OH229325 6.998 2.067 10.404 0.3651 0.0476 -0.1670 52809TIP3 H129326 7.062 2.016 10.453 1.3031 1.2812 -0.0394 52809TIP3 H229327 6.978 2.014 10.327 1.9364 -0.1638 -0.4573 52810TIP3 OH229328 1.394 6.297 14.969 -0.4181 -0.4989 0.1660 52810TIP3 H129329 1.394 6.375 14.913 0.1464 -0.4903 0.1771 52810TIP3 H229330 1.307 6.298 15.009 -0.8555 -0.5290 -0.7414 52811TIP3 OH229331 1.239 10.484 5.812 -0.0450 -0.4478 0.0942 52811TIP3 H129332 1.255 10.570 5.850 -0.7872 0.3838 -1.4058 52811TIP3 H229333 1.195 10.502 5.729 1.0065 -2.2069 -0.8994 52812TIP3 OH229334 3.438 10.145 14.262 0.3687 -0.5645 -0.3479 52812TIP3 H129335 3.461 10.151 14.170 0.7436 0.2199 -0.2095 52812TIP3 H229336 3.522 10.148 14.308 0.0958 0.6335 0.0898 52813TIP3 OH229337 0.546 10.063 3.425 0.3870 -0.4263 -0.2463 52813TIP3 H129338 0.490 10.109 3.487 0.6190 0.0621 -0.3973 52813TIP3 H229339 0.528 10.104 3.340 1.4828 0.2323 -0.1875 52814TIP3 OH229340 8.541 0.781 10.193 -0.7031 0.6288 0.0910 52814TIP3 H129341 8.539 0.800 10.286 -1.6497 -0.3658 0.2839 52814TIP3 H229342 8.550 0.686 10.187 3.1656 0.8780 -0.8462 52815TIP3 OH229343 3.596 8.427 10.164 -0.1359 -0.0683 -0.1731 52815TIP3 H129344 3.569 8.485 10.093 -3.2323 1.8953 2.3664 52815TIP3 H229345 3.598 8.340 10.123 -1.5374 0.9793 -2.7229 52816TIP3 OH229346 1.866 3.418 14.711 -0.5003 -0.3899 0.0099 52816TIP3 H129347 1.786 3.412 14.659 -0.8414 -0.1138 0.4922 52816TIP3 H229348 1.865 3.506 14.748 1.4695 0.6695 -2.2217 52817TIP3 OH229349 2.043 0.922 0.248 0.0799 0.1081 0.7502 52817TIP3 H129350 1.990 0.868 0.307 0.4859 1.0816 2.0527 52817TIP3 H229351 2.001 0.911 0.163 -1.5148 -0.0773 1.5102 52818TIP3 OH229352 4.904 1.071 1.987 -0.3662 0.2693 -0.4839 52818TIP3 H129353 4.898 1.132 1.914 1.1170 -0.3487 -1.1776 52818TIP3 H229354 4.988 1.091 2.029 -0.7842 0.0181 0.5021 52819TIP3 OH229355 7.867 1.933 1.687 -0.1118 -0.1079 0.4521 52819TIP3 H129356 7.852 1.990 1.611 -0.4729 -0.9216 -0.1084 52819TIP3 H229357 7.794 1.953 1.746 0.3566 0.7710 0.7446 52820TIP3 OH229358 6.946 9.472 11.071 0.1047 0.0214 -0.4365 52820TIP3 H129359 6.921 9.449 11.160 1.1102 -0.9647 -0.3850 52820TIP3 H229360 7.040 9.491 11.077 0.3341 -0.7253 -1.3889 52821TIP3 OH229361 5.071 10.091 0.701 -0.3300 0.0224 -0.2472 52821TIP3 H129362 5.106 10.003 0.685 -0.7665 -0.0421 -0.9150 52821TIP3 H229363 4.976 10.077 0.706 -0.4390 0.5070 -0.8087 52822TIP3 OH229364 0.853 10.298 4.566 0.1056 0.2331 0.1154 52822TIP3 H129365 0.850 10.203 4.551 1.2747 0.3137 -0.7848 52822TIP3 H229366 0.779 10.332 4.517 0.1338 -0.1504 -0.2003 52823TIP3 OH229367 1.414 2.704 3.337 -0.0372 0.0935 0.7800 52823TIP3 H129368 1.396 2.610 3.338 -0.0711 0.0553 -0.9254 52823TIP3 H229369 1.498 2.712 3.293 -1.4871 1.0118 -2.0918 52824TIP3 OH229370 4.472 9.222 10.633 -0.3236 0.3289 0.2626 52824TIP3 H129371 4.535 9.269 10.688 0.6012 -0.4523 -0.0918 52824TIP3 H229372 4.404 9.286 10.615 -1.6047 0.1715 3.7090 52825TIP3 OH229373 11.448 2.505 4.200 0.2671 -0.1938 -0.3742 52825TIP3 H129374 11.544 2.508 4.202 0.3301 -0.6645 -1.7667 52825TIP3 H229375 11.424 2.479 4.289 1.3423 1.3986 0.4379 52826TIP3 OH229376 11.701 11.793 3.111 0.0559 -0.0261 -0.0306 52826TIP3 H129377 11.692 11.708 3.153 -0.9922 -0.9321 -1.9616 52826TIP3 H229378 11.614 11.813 3.077 0.2727 1.8705 0.4197 52827TIP3 OH229379 5.350 1.318 1.813 -0.4518 -0.7588 -0.6575 52827TIP3 H129380 5.266 1.364 1.811 -1.4990 -2.5039 0.4605 52827TIP3 H229381 5.347 1.260 1.737 -0.4437 -1.1198 -0.3841 52828TIP3 OH229382 1.253 2.908 6.325 0.3106 -0.2370 0.0692 52828TIP3 H129383 1.223 2.998 6.323 0.9429 -0.0125 0.5468 52828TIP3 H229384 1.173 2.856 6.332 -0.0708 0.2679 -0.4380 52829TIP3 OH229385 0.228 3.025 5.502 -0.3668 -0.0308 -0.2488 52829TIP3 H129386 0.300 2.966 5.524 0.6028 1.5541 1.1402 52829TIP3 H229387 0.154 2.968 5.484 0.8231 -1.6759 -0.1626 52830TIP3 OH229388 6.156 2.086 4.641 0.2463 -1.1364 0.1948 52830TIP3 H129389 6.061 2.077 4.638 -0.0228 1.4033 -1.9928 52830TIP3 H229390 6.189 2.023 4.577 -0.0383 -1.3370 0.2462 52831TIP3 OH229391 11.713 5.706 0.303 0.4862 -0.3899 -0.1124 52831TIP3 H129392 11.675 5.731 0.387 0.7701 0.9581 -0.3629 52831TIP3 H229393 11.661 5.754 0.238 0.6652 -0.9325 -0.6625 52832TIP3 OH229394 1.385 1.905 14.946 0.1709 0.4066 -0.0874 52832TIP3 H129395 1.316 1.905 15.012 -1.1995 -1.6983 -1.4055 52832TIP3 H229396 1.447 1.839 14.975 1.4399 1.9196 0.8136 52833TIP3 OH229397 9.082 9.938 2.851 0.0517 0.4213 0.5099 52833TIP3 H129398 9.106 9.967 2.939 -0.5411 3.1694 -0.1304 52833TIP3 H229399 9.165 9.932 2.805 0.1903 1.9183 0.4997 52834TIP3 OH229400 2.780 1.933 13.494 0.9474 -0.2772 -0.6399 52834TIP3 H129401 2.807 2.001 13.432 1.1309 -0.7139 -1.0412 52834TIP3 H229402 2.742 1.982 13.568 -0.4265 0.2105 -1.6331 52835TIP3 OH229403 4.390 2.214 4.116 0.5907 0.6125 -0.0355 52835TIP3 H129404 4.444 2.136 4.122 2.5526 1.9523 0.5445 52835TIP3 H229405 4.338 2.213 4.196 1.2406 0.3527 0.3884 52836TIP3 OH229406 4.742 4.845 10.346 0.1060 -0.3818 -0.2237 52836TIP3 H129407 4.827 4.807 10.323 -0.4064 -1.0271 -1.0958 52836TIP3 H229408 4.710 4.790 10.418 0.6202 0.1537 0.4354 52837TIP3 OH229409 9.295 6.767 13.252 -0.0552 0.2792 0.0876 52837TIP3 H129410 9.206 6.751 13.221 -0.0324 -0.8750 0.5722 52837TIP3 H229411 9.284 6.832 13.321 -0.4369 0.6755 -0.3367 52838TIP3 OH229412 5.842 3.947 11.118 -0.1908 -0.1613 0.4019 52838TIP3 H129413 5.780 4.009 11.156 -0.8971 -0.6793 0.1238 52838TIP3 H229414 5.926 3.970 11.157 -0.2156 1.6940 -0.5588 52839TIP3 OH229415 8.754 5.470 2.495 -0.2484 -0.6004 -0.2294 52839TIP3 H129416 8.663 5.440 2.502 -0.9313 1.3355 -0.0328 52839TIP3 H229417 8.757 5.516 2.411 0.6802 -1.0239 -0.4338 52840TIP3 OH229418 0.370 10.944 2.128 -0.0721 0.9235 0.0291 52840TIP3 H129419 0.438 10.877 2.122 -2.0832 -1.1516 -2.3881 52840TIP3 H229420 0.352 10.952 2.222 2.4571 0.5147 0.6179 52841TIP3 OH229421 3.140 3.226 13.958 -0.3064 0.0691 0.5978 52841TIP3 H129422 3.211 3.285 13.985 -0.1803 0.1867 0.0140 52841TIP3 H229423 3.100 3.198 14.041 -0.0988 0.6395 0.9007 52842TIP3 OH229424 2.989 9.205 2.903 0.3636 0.2051 0.4304 52842TIP3 H129425 2.962 9.114 2.888 -0.8667 0.5802 0.2652 52842TIP3 H229426 2.923 9.240 2.962 -0.3927 1.5916 -1.1622 52843TIP3 OH229427 4.009 6.829 12.977 -0.2197 0.1916 0.2491 52843TIP3 H129428 3.925 6.857 12.940 -0.3906 -0.5477 0.0704 52843TIP3 H229429 4.039 6.759 12.920 1.0623 1.1590 -0.3280 52844TIP3 OH229430 6.174 0.273 13.140 -0.4441 0.0934 -0.8081 52844TIP3 H129431 6.166 0.306 13.230 -2.1771 -1.4593 -0.3176 52844TIP3 H229432 6.113 0.199 13.137 0.8441 -0.9573 -2.7846 52845TIP3 OH229433 11.931 2.183 1.631 -0.9084 0.4488 0.4663 52845TIP3 H129434 11.866 2.113 1.630 -0.0928 -0.3229 0.3200 52845TIP3 H229435 11.902 2.242 1.701 -0.7867 -0.8359 1.6434 52846TIP3 OH229436 1.848 6.664 12.119 0.2964 0.4558 -0.1938 52846TIP3 H129437 1.920 6.605 12.101 0.6303 0.7406 0.1902 52846TIP3 H229438 1.885 6.731 12.177 0.0280 1.2533 -0.9139 52847TIP3 OH229439 3.644 11.313 12.674 -0.0258 0.7009 -0.9791 52847TIP3 H129440 3.703 11.245 12.642 -2.1657 -1.2108 -1.1179 52847TIP3 H229441 3.667 11.390 12.623 0.1838 -0.8528 -3.3972 52848TIP3 OH229442 11.000 10.497 1.940 0.0506 0.4576 -0.3329 52848TIP3 H129443 10.928 10.555 1.964 -0.4153 0.6496 -2.0964 52848TIP3 H229444 11.071 10.522 2.000 -1.1500 0.6486 1.0405 52849TIP3 OH229445 8.284 10.424 4.910 -0.2151 0.2141 -0.6009 52849TIP3 H129446 8.327 10.395 4.829 0.2727 1.7180 -0.8989 52849TIP3 H229447 8.332 10.378 4.979 -0.0102 -0.3504 -1.1081 52850TIP3 OH229448 9.566 6.458 2.209 0.3257 0.1644 0.2027 52850TIP3 H129449 9.518 6.375 2.207 -1.2508 1.0533 -1.4119 52850TIP3 H229450 9.592 6.469 2.300 -0.6811 -1.4043 0.7111 52851TIP3 OH229451 9.590 3.973 10.527 -0.3056 0.6474 -0.4057 52851TIP3 H129452 9.536 4.052 10.520 -1.2245 -0.0765 -1.9191 52851TIP3 H229453 9.632 3.980 10.613 -0.3402 2.7844 -0.5210 52852TIP3 OH229454 9.931 0.474 12.177 0.1736 0.0398 -0.0718 52852TIP3 H129455 9.863 0.490 12.243 -0.1870 2.1139 -0.8643 52852TIP3 H229456 9.975 0.558 12.167 3.0918 -1.2793 0.5749 52853TIP3 OH229457 6.904 3.732 14.452 0.3452 -0.2887 0.3731 52853TIP3 H129458 6.907 3.694 14.364 1.4818 -1.0564 0.7151 52853TIP3 H229459 6.919 3.826 14.438 -1.7534 -0.0146 -0.4188 52854TIP3 OH229460 11.623 6.339 2.536 -0.5767 0.1500 -0.4472 52854TIP3 H129461 11.694 6.283 2.503 -1.0542 -1.3326 0.9130 52854TIP3 H229462 11.668 6.411 2.579 0.1649 -1.1352 1.0067 52855TIP3 OH229463 9.671 6.846 11.198 -0.5974 -0.2125 0.0378 52855TIP3 H129464 9.590 6.851 11.147 0.0711 0.6472 -0.9942 52855TIP3 H229465 9.658 6.909 11.269 -1.0461 -0.4974 0.2158 52856TIP3 OH229466 2.677 11.097 1.179 -0.1021 -0.7061 0.2030 52856TIP3 H129467 2.623 11.130 1.250 -0.0182 -0.0227 -0.0486 52856TIP3 H229468 2.762 11.140 1.190 -1.0884 2.3161 -2.3644 52857TIP3 OH229469 5.660 2.430 10.710 0.1609 -0.3519 0.0381 52857TIP3 H129470 5.661 2.519 10.745 -0.0869 0.9390 -2.9506 52857TIP3 H229471 5.584 2.389 10.752 -1.5405 1.8527 -0.6682 52858TIP3 OH229472 2.767 11.736 12.087 0.0468 0.5129 0.2113 52858TIP3 H129473 2.680 11.751 12.125 0.0078 0.5624 0.1039 52858TIP3 H229474 2.753 11.742 11.992 0.5335 2.5624 0.2332 52859TIP3 OH229475 2.088 11.211 12.498 -0.1346 -0.8784 0.0452 52859TIP3 H129476 2.091 11.230 12.404 0.4601 -0.5395 0.1298 52859TIP3 H229477 1.996 11.224 12.521 0.2481 2.6428 0.2030 52860TIP3 OH229478 3.326 2.270 13.979 0.1969 0.1718 0.4880 52860TIP3 H129479 3.384 2.195 13.995 2.8337 1.7476 -0.9339 52860TIP3 H229480 3.254 2.258 14.040 1.8291 -2.1555 2.1307 52861TIP3 OH229481 7.713 0.188 11.814 -0.2602 0.0864 0.4146 52861TIP3 H129482 7.698 0.115 11.755 0.6759 0.7181 -0.6399 52861TIP3 H229483 7.790 0.163 11.866 -0.8100 -0.2750 1.0743 52862TIP3 OH229484 6.916 6.884 12.750 0.1283 -0.3297 -0.4048 52862TIP3 H129485 6.990 6.903 12.807 -0.6428 -0.6124 0.7267 52862TIP3 H229486 6.924 6.790 12.730 0.7500 -0.0977 -1.3043 52863TIP3 OH229487 10.702 2.437 5.550 -0.0577 -0.0053 -0.1612 52863TIP3 H129488 10.670 2.348 5.536 0.9953 -0.5258 0.6546 52863TIP3 H229489 10.632 2.480 5.598 1.3246 -1.8906 3.9846 52864TIP3 OH229490 1.371 7.515 3.048 0.0235 0.0036 -0.1912 52864TIP3 H129491 1.351 7.559 3.131 -1.7347 -0.6232 -0.2280 52864TIP3 H229492 1.369 7.422 3.070 0.9127 -0.1304 -0.6656 52865TIP3 OH229493 2.482 6.011 11.727 0.0987 -0.5134 0.0615 52865TIP3 H129494 2.474 5.916 11.729 -0.4256 -0.5412 -1.5105 52865TIP3 H229495 2.430 6.037 11.650 -0.0453 1.0679 0.6645 52866TIP3 OH229496 4.114 2.391 10.856 -0.0786 0.3156 -0.5114 52866TIP3 H129497 4.104 2.365 10.765 1.3176 1.6140 -1.0826 52866TIP3 H229498 4.030 2.371 10.897 0.5507 -4.4790 -0.9358 52867TIP3 OH229499 10.810 9.258 5.941 0.2641 0.3673 0.0580 52867TIP3 H129500 10.890 9.225 5.898 1.2678 2.5608 0.1179 52867TIP3 H229501 10.809 9.214 6.025 0.8398 -0.4860 -0.3601 52868TIP3 OH229502 8.654 1.400 12.408 -0.2540 1.0113 -0.0569 52868TIP3 H129503 8.686 1.389 12.497 -0.1645 0.5899 -0.1386 52868TIP3 H229504 8.562 1.374 12.412 -1.0005 3.4708 0.4655 52869TIP3 OH229505 6.233 9.969 4.994 0.0360 -0.4236 0.0175 52869TIP3 H129506 6.323 9.941 5.012 -0.6564 -1.4526 2.2814 52869TIP3 H229507 6.211 9.924 4.912 1.2096 -1.0822 0.0264 52870TIP3 OH229508 2.894 8.893 3.943 -0.4173 0.0824 0.0185 52870TIP3 H129509 2.884 8.842 4.023 0.8377 1.1408 0.8828 52870TIP3 H229510 2.976 8.941 3.954 0.6621 -0.9378 -2.5846 52871TIP3 OH229511 4.242 7.457 1.554 0.2626 -0.3186 -0.0127 52871TIP3 H129512 4.253 7.448 1.648 0.6111 -0.3067 -0.0528 52871TIP3 H229513 4.314 7.407 1.516 1.6717 1.7345 -0.2334 52872TIP3 OH229514 5.527 9.017 13.675 -0.3226 -0.3207 -0.5068 52872TIP3 H129515 5.525 8.927 13.642 2.8937 -0.5822 -0.2931 52872TIP3 H229516 5.521 9.007 13.770 -2.8739 -0.0151 -0.5615 52873TIP3 OH229517 3.760 6.739 14.725 0.1511 0.3710 -0.4985 52873TIP3 H129518 3.787 6.774 14.810 1.4457 1.1205 -1.1888 52873TIP3 H229519 3.768 6.644 14.736 2.3274 0.5152 -0.3687 52874TIP3 OH229520 8.417 9.690 4.792 -0.1756 -0.0669 0.0794 52874TIP3 H129521 8.373 9.660 4.872 0.4718 -0.7506 0.1823 52874TIP3 H229522 8.505 9.713 4.820 0.4718 -1.5435 -0.6630 52875TIP3 OH229523 9.365 7.320 0.551 -0.0206 -0.6889 0.1399 52875TIP3 H129524 9.307 7.389 0.582 0.3077 -0.0559 -0.6341 52875TIP3 H229525 9.328 7.239 0.588 -0.6747 -0.1595 0.6625 52876TIP3 OH229526 3.506 0.689 9.595 0.3271 0.1485 -0.1276 52876TIP3 H129527 3.463 0.644 9.667 0.9237 -0.1851 0.0301 52876TIP3 H229528 3.580 0.632 9.572 -0.8829 -0.7108 -2.2319 52877TIP3 OH229529 0.808 0.328 5.001 -0.3158 0.4246 0.4332 52877TIP3 H129530 0.794 0.406 5.054 0.9358 -0.2108 1.7789 52877TIP3 H229531 0.784 0.255 5.057 0.6483 -0.2516 0.0120 52878TIP3 OH229532 4.457 10.880 3.307 -0.3347 -0.3368 -0.7208 52878TIP3 H129533 4.550 10.868 3.325 -0.5396 -0.6151 0.2502 52878TIP3 H229534 4.442 10.974 3.320 -0.2819 -0.3736 -0.3811 52879TIP3 OH229535 3.068 0.006 12.137 0.4381 0.3510 0.2774 52879TIP3 H129536 3.025 12.049 12.110 -0.2796 1.0339 -0.6828 52879TIP3 H229537 3.149 12.101 12.180 0.0813 -0.8727 0.1668 52880TIP3 OH229538 3.877 5.339 0.207 0.2673 -0.3590 -0.6440 52880TIP3 H129539 3.784 5.341 0.186 0.1308 -0.8921 -0.1251 52880TIP3 H229540 3.898 5.427 0.236 0.1261 -0.0045 -1.5721 52881TIP3 OH229541 5.348 3.224 2.809 -0.1078 0.0234 -0.3879 52881TIP3 H129542 5.423 3.220 2.749 -0.5015 -0.1741 -0.8721 52881TIP3 H229543 5.311 3.136 2.807 0.2182 -0.1464 0.6030 52882TIP3 OH229544 7.446 5.607 2.612 -0.5855 0.3506 -0.3796 52882TIP3 H129545 7.402 5.527 2.584 -0.2376 0.5866 -1.6883 52882TIP3 H229546 7.377 5.674 2.609 -1.2416 -0.1109 2.1125 52883TIP3 OH229547 11.522 11.735 13.902 0.0215 0.2701 -0.0057 52883TIP3 H129548 11.498 11.718 13.811 -1.2551 -0.0270 0.3651 52883TIP3 H229549 11.617 11.731 13.903 0.0323 -0.1420 -1.2519 52884TIP3 OH229550 5.883 4.856 5.988 -0.1627 0.1745 -0.0072 52884TIP3 H129551 5.895 4.901 5.904 -1.0101 -0.2342 -0.3538 52884TIP3 H229552 5.908 4.765 5.971 -1.0988 -0.0864 -0.0371 52885TIP3 OH229553 9.746 9.214 3.655 0.3725 0.2147 0.5664 52885TIP3 H129554 9.745 9.134 3.707 1.2437 -0.0423 0.2145 52885TIP3 H229555 9.838 9.240 3.654 0.3835 0.1736 -0.9063 52886TIP3 OH229556 3.827 0.025 12.360 -0.1151 -0.1381 -0.3286 52886TIP3 H129557 3.819 0.067 12.274 -1.4492 -1.3144 -0.8242 52886TIP3 H229558 3.740 0.033 12.399 0.7054 1.1673 1.3358 52887TIP3 OH229559 2.279 12.111 12.780 -0.1384 -0.4625 -0.0922 52887TIP3 H129560 2.369 12.103 12.750 0.1347 -0.8831 0.8206 52887TIP3 H229561 2.268 12.043 12.845 -0.3507 1.1147 1.6150 52888TIP3 OH229562 10.766 8.274 0.350 0.8702 -0.1114 0.4610 52888TIP3 H129563 10.718 8.350 0.318 1.8578 -0.9646 -3.7253 52888TIP3 H229564 10.851 8.308 0.377 -0.3684 0.7971 3.6501 52889TIP3 OH229565 4.336 7.046 0.406 0.0509 0.0968 0.6852 52889TIP3 H129566 4.318 7.101 0.329 0.1047 0.1472 0.7091 52889TIP3 H229567 4.300 7.095 0.479 -2.0927 -0.9653 0.4499 52890TIP3 OH229568 11.574 0.654 12.452 -0.3147 -0.3163 -0.5130 52890TIP3 H129569 11.625 0.573 12.450 0.0766 -0.0856 0.0553 52890TIP3 H229570 11.520 0.646 12.530 1.9180 1.2834 1.3198 52891TIP3 OH229571 6.094 12.042 12.076 0.3861 -0.0512 0.0572 52891TIP3 H129572 6.177 12.068 12.034 0.7107 -1.7139 -0.4148 52891TIP3 H229573 6.033 12.030 12.003 1.2046 -3.8783 -0.2027 52892TIP3 OH229574 6.730 4.795 11.494 0.5697 0.3572 0.5736 52892TIP3 H129575 6.763 4.709 11.467 -1.2503 0.0027 -0.7129 52892TIP3 H229576 6.785 4.820 11.568 0.7473 -2.1984 1.3921 52893TIP3 OH229577 1.062 1.729 2.248 0.0009 -0.5519 -0.6791 52893TIP3 H129578 0.998 1.688 2.305 -1.4496 0.0917 -1.7756 52893TIP3 H229579 1.143 1.731 2.299 -1.5082 1.1052 1.8125 52894TIP3 OH229580 6.266 0.278 11.920 -0.3845 0.6508 -0.6540 52894TIP3 H129581 6.289 0.359 11.967 -0.3144 -0.0401 0.5411 52894TIP3 H229582 6.178 0.256 11.951 -0.0444 -0.2126 -0.2723 52895TIP3 OH229583 9.023 10.793 1.848 -0.4257 0.3239 0.0107 52895TIP3 H129584 9.072 10.836 1.918 -0.9810 2.9651 -1.0776 52895TIP3 H229585 9.036 10.849 1.772 -2.9731 -0.2830 -1.0032 52896TIP3 OH229586 1.167 8.480 11.292 -0.2979 0.3271 -0.4109 52896TIP3 H129587 1.090 8.521 11.251 0.5795 1.8478 -0.5778 52896TIP3 H229588 1.241 8.535 11.266 0.7137 -0.4703 0.6744 52897TIP3 OH229589 4.392 1.329 5.486 0.2085 0.0089 0.4470 52897TIP3 H129590 4.480 1.365 5.478 0.3827 -0.4127 0.4776 52897TIP3 H229591 4.400 1.259 5.551 0.2800 -1.4022 -1.0259 52898TIP3 OH229592 3.814 0.693 4.064 -0.3513 0.1006 -0.4805 52898TIP3 H129593 3.775 0.776 4.036 0.8498 0.3865 -1.3783 52898TIP3 H229594 3.908 0.704 4.048 0.0952 -0.6571 1.3918 52899TIP3 OH229595 10.057 1.826 10.983 0.3725 -0.3558 0.8082 52899TIP3 H129596 9.994 1.886 10.944 -0.7820 -1.1117 1.4343 52899TIP3 H229597 10.134 1.879 10.999 0.6440 0.1502 -1.7702 52900TIP3 OH229598 10.663 8.327 15.295 -0.0988 0.3725 -0.0147 52900TIP3 H129599 10.592 8.331 15.232 0.0248 0.6523 -0.1359 52900TIP3 H229600 10.734 8.377 15.255 0.1208 0.2014 0.1620 52901TIP3 OH229601 4.905 11.425 3.587 -0.2497 0.0829 -0.5229 52901TIP3 H129602 4.926 11.519 3.590 1.1937 -0.1159 -2.5000 52901TIP3 H229603 4.961 11.390 3.518 -0.1256 -2.4310 0.7449 52902TIP3 OH229604 11.068 2.192 2.023 -0.5090 -0.6134 -0.0473 52902TIP3 H129605 11.152 2.213 2.065 -0.2697 1.0641 -1.2423 52902TIP3 H229606 11.018 2.147 2.091 0.4534 0.5329 1.5034 52903TIP3 OH229607 10.890 1.448 1.348 -0.0919 0.0373 0.0980 52903TIP3 H129608 10.937 1.530 1.335 -0.9967 0.4881 -0.3921 52903TIP3 H229609 10.835 1.439 1.270 -1.9301 0.2707 1.3227 52904TIP3 OH229610 9.662 9.682 0.244 -0.0382 -0.0043 -0.1186 52904TIP3 H129611 9.743 9.668 0.195 -0.1828 -0.3300 -0.2700 52904TIP3 H229612 9.600 9.619 0.206 0.0813 -0.8653 1.0328 52905TIP3 OH229613 9.647 2.091 5.165 0.1843 0.0909 0.2909 52905TIP3 H129614 9.696 2.108 5.084 -0.7286 0.9175 -0.1179 52905TIP3 H229615 9.576 2.156 5.163 -0.9862 -1.1363 0.7939 52906TIP3 OH229616 2.193 1.821 5.983 0.2245 -0.0058 0.0694 52906TIP3 H129617 2.287 1.826 5.964 -0.1424 2.2317 -1.5384 52906TIP3 H229618 2.187 1.832 6.078 1.5788 -0.5681 0.2461 52907TIP3 OH229619 9.547 5.039 2.720 0.0445 0.4359 -0.1382 52907TIP3 H129620 9.493 4.961 2.732 0.4058 0.1498 -0.3566 52907TIP3 H229621 9.626 5.023 2.772 -0.6493 1.4432 1.2945 52908TIP3 OH229622 1.579 3.911 13.862 0.2526 -0.3086 -0.4874 52908TIP3 H129623 1.545 3.890 13.775 -0.0073 0.6747 -0.6333 52908TIP3 H229624 1.524 3.983 13.893 -1.4327 -2.3214 1.6173 52909TIP3 OH229625 5.453 4.441 2.979 0.8374 -0.1708 -0.5989 52909TIP3 H129626 5.417 4.496 2.909 0.1442 -1.0899 -0.9730 52909TIP3 H229627 5.441 4.351 2.948 1.0788 -0.5703 0.4336 52910TIP3 OH229628 0.762 8.366 4.130 0.6259 -0.4480 -0.0537 52910TIP3 H129629 0.782 8.364 4.036 0.8962 -1.9824 0.0116 52910TIP3 H229630 0.760 8.274 4.156 -1.7360 -0.1614 0.9793 52911TIP3 OH229631 9.170 9.698 14.366 1.0363 0.3717 -0.2414 52911TIP3 H129632 9.237 9.682 14.299 2.8766 -0.0465 1.6157 52911TIP3 H229633 9.212 9.758 14.428 -0.5720 0.6429 0.6378 52912TIP3 OH229634 6.780 10.346 10.330 0.2596 0.0519 0.0823 52912TIP3 H129635 6.836 10.286 10.281 0.6246 -1.2925 2.0472 52912TIP3 H229636 6.825 10.358 10.414 -1.5799 0.2440 1.0876 52913TIP3 OH229637 9.615 1.781 3.299 -0.6336 -0.0460 -0.0393 52913TIP3 H129638 9.597 1.721 3.228 -1.5883 -0.1612 0.2869 52913TIP3 H229639 9.675 1.734 3.357 -2.0410 -1.0405 0.6576 52914TIP3 OH229640 1.878 6.724 14.956 0.1825 0.1409 0.1864 52914TIP3 H129641 1.960 6.746 15.001 1.0691 -0.9462 -0.8262 52914TIP3 H229642 1.876 6.628 14.958 -0.3027 0.1113 -1.1132 52915TIP3 OH229643 0.119 3.031 12.918 0.6718 -0.2368 0.3142 52915TIP3 H129644 0.174 2.952 12.919 -0.0527 -0.7528 1.3282 52915TIP3 H229645 0.122 3.061 12.827 2.1038 -0.6098 0.2051 52916TIP3 OH229646 9.295 1.268 3.572 0.3983 -0.4772 0.3026 52916TIP3 H129647 9.314 1.308 3.657 1.3182 -0.6280 0.1838 52916TIP3 H229648 9.322 1.335 3.508 -1.7728 0.2789 0.1214 52917TIP3 OH229649 1.024 5.202 0.751 0.0228 -0.2341 0.4317 52917TIP3 H129650 0.996 5.271 0.812 -0.2389 -0.1766 0.2495 52917TIP3 H229651 0.958 5.133 0.762 0.3252 -0.4879 0.6681 52918TIP3 OH229652 0.716 3.137 14.438 0.9017 -0.3411 0.5642 52918TIP3 H129653 0.726 3.218 14.389 -0.0873 0.5467 1.7408 52918TIP3 H229654 0.637 3.097 14.402 1.2440 -0.6550 0.1580 52919TIP3 OH229655 6.122 11.483 3.579 0.3522 -0.0907 0.2661 52919TIP3 H129656 6.077 11.491 3.663 -1.0430 1.1723 -0.5549 52919TIP3 H229657 6.213 11.504 3.598 0.0368 0.2964 1.4427 52920TIP3 OH229658 1.004 5.863 0.155 0.2501 0.2711 0.3167 52920TIP3 H129659 0.960 5.948 0.156 1.0732 0.7067 0.3046 52920TIP3 H229660 1.003 5.837 0.063 0.3792 0.4687 0.2590 52921TIP3 OH229661 5.949 9.428 3.514 -0.2827 -0.6172 -0.5594 52921TIP3 H129662 5.922 9.516 3.540 1.7756 0.1861 -0.9415 52921TIP3 H229663 5.928 9.424 3.421 -0.4547 -0.5628 -0.5237 52922TIP3 OH229664 5.295 4.003 12.913 -0.5848 -0.9042 -0.1451 52922TIP3 H129665 5.212 3.961 12.891 -0.4859 -0.5936 -1.1725 52922TIP3 H229666 5.313 3.976 13.004 -0.3794 -3.3084 -0.8204 52923TIP3 OH229667 6.133 1.230 3.227 -0.0354 0.1133 0.0750 52923TIP3 H129668 6.089 1.155 3.187 -1.8233 1.0387 0.2067 52923TIP3 H229669 6.114 1.303 3.168 0.8643 0.6617 0.4411 52924TIP3 OH229670 5.820 5.411 5.146 -0.2141 0.1243 0.6727 52924TIP3 H129671 5.759 5.473 5.187 1.6787 2.5327 0.0540 52924TIP3 H229672 5.871 5.376 5.219 -1.9986 -1.6750 1.1574 52925TIP3 OH229673 1.032 10.149 10.100 0.3075 -0.1531 0.2887 52925TIP3 H129674 1.032 10.209 10.175 -2.7169 0.8830 -0.3974 52925TIP3 H229675 1.002 10.066 10.135 0.5798 -0.1607 0.5105 52926TIP3 OH229676 3.279 2.637 2.709 0.5302 -0.6334 1.0382 52926TIP3 H129677 3.362 2.612 2.668 1.3940 -0.2729 2.5102 52926TIP3 H229678 3.264 2.727 2.681 0.4357 -0.8222 0.4702 52927TIP3 OH229679 6.689 0.024 13.575 -0.0557 0.0764 -0.5711 52927TIP3 H129680 6.594 0.027 13.559 -0.5619 1.0894 2.0845 52927TIP3 H229681 6.704 12.060 13.611 -0.3501 0.4913 0.6273 52928TIP3 OH229682 6.904 7.573 10.303 -0.0900 0.0238 0.1056 52928TIP3 H129683 6.993 7.604 10.322 0.2167 -1.2393 0.8006 52928TIP3 H229684 6.891 7.595 10.211 0.8410 0.4460 0.0538 52929TIP3 OH229685 9.855 3.476 9.760 -0.2367 -0.0510 0.2924 52929TIP3 H129686 9.820 3.511 9.843 0.4775 -0.7696 0.9084 52929TIP3 H229687 9.801 3.400 9.741 0.0144 -0.2738 0.4542 52930TIP3 OH229688 1.410 10.697 13.280 -0.5915 0.1460 -0.2053 52930TIP3 H129689 1.381 10.635 13.347 -1.4682 0.8489 0.0860 52930TIP3 H229690 1.332 10.716 13.229 -0.4042 1.2469 -0.1000 52931TIP3 OH229691 3.176 9.860 11.207 0.5968 0.1095 -0.5106 52931TIP3 H129692 3.170 9.878 11.113 0.1567 -0.6904 -0.6504 52931TIP3 H229693 3.216 9.939 11.244 -0.3409 0.9486 -1.2061 52932TIP3 OH229694 1.884 1.588 10.766 0.1904 -0.7454 -0.1316 52932TIP3 H129695 1.825 1.651 10.807 -1.4979 -2.2071 -0.1920 52932TIP3 H229696 1.887 1.515 10.828 0.6476 -1.3681 -0.8715 52933TIP3 OH229697 5.977 11.983 10.431 0.6406 0.0477 0.6018 52933TIP3 H129698 5.974 11.889 10.418 -0.8758 -0.2647 2.6366 52933TIP3 H229699 6.054 11.997 10.487 2.0644 0.3229 -1.3406 52934TIP3 OH229700 0.045 0.133 12.742 0.1256 -0.2252 -0.3429 52934TIP3 H129701 0.106 0.195 12.781 -1.1876 -0.0449 1.5553 52934TIP3 H229702 0.096 0.054 12.727 0.6955 -0.3136 1.8409 52935TIP3 OH229703 8.227 7.716 14.404 0.3203 0.4467 -0.1779 52935TIP3 H129704 8.300 7.694 14.461 0.8628 -0.4696 -1.1784 52935TIP3 H229705 8.262 7.707 14.315 -0.8649 0.5001 -0.6749 52936TIP3 OH229706 4.749 3.499 12.962 -0.1508 0.4520 0.7064 52936TIP3 H129707 4.712 3.424 12.917 0.0265 0.8418 -0.1239 52936TIP3 H229708 4.680 3.565 12.961 -0.1006 0.5090 0.8897 52937TIP3 OH229709 1.065 8.776 5.890 -0.0454 0.4253 -0.1101 52937TIP3 H129710 1.125 8.748 5.959 -0.8506 -1.6611 -0.1790 52937TIP3 H229711 1.046 8.868 5.910 0.3717 0.1078 1.9799 52938TIP3 OH229712 5.188 2.380 2.372 0.1503 0.2769 -0.5010 52938TIP3 H129713 5.129 2.305 2.375 1.8909 -1.1802 -0.7902 52938TIP3 H229714 5.164 2.433 2.447 -1.5002 -0.2544 -0.6135 52939TIP3 OH229715 4.230 0.085 0.551 0.2729 0.4010 0.4502 52939TIP3 H129716 4.320 0.084 0.519 0.6695 1.3000 1.4796 52939TIP3 H229717 4.179 0.117 0.477 1.0149 1.3447 0.3238 52940TIP3 OH229718 5.626 11.268 10.851 0.6139 0.5399 -0.2134 52940TIP3 H129719 5.590 11.261 10.939 -0.4234 0.4718 -0.6323 52940TIP3 H229720 5.721 11.270 10.864 0.5239 -0.8794 0.8027 52941TIP3 OH229721 1.477 11.793 2.056 -0.0046 -0.4223 0.0741 52941TIP3 H129722 1.387 11.793 2.024 -0.0530 -2.3104 0.0986 52941TIP3 H229723 1.469 11.778 2.150 0.3216 0.2405 0.2137 52942TIP3 OH229724 3.911 3.903 3.502 -0.3278 0.4576 0.2222 52942TIP3 H129725 4.003 3.890 3.476 -0.7179 0.2123 -1.1248 52942TIP3 H229726 3.889 3.990 3.468 -1.2159 -0.3721 -1.4537 52943TIP3 OH229727 8.515 9.440 1.746 -0.3168 0.1464 0.4072 52943TIP3 H129728 8.446 9.462 1.809 2.1532 0.4365 3.1924 52943TIP3 H229729 8.576 9.513 1.749 1.1579 -0.9722 -0.4726 52944TIP3 OH229730 0.875 10.311 12.236 0.0317 0.3025 0.2990 52944TIP3 H129731 0.888 10.220 12.261 -0.9190 -0.1780 -0.8362 52944TIP3 H229732 0.917 10.319 12.151 -1.2289 0.4795 -0.3381 52945TIP3 OH229733 7.999 5.616 1.638 0.1031 -0.4100 -0.3131 52945TIP3 H129734 8.012 5.529 1.676 -0.8747 -0.5437 -0.2488 52945TIP3 H229735 7.906 5.633 1.650 -0.1119 -0.1867 -2.0625 52946TIP3 OH229736 8.232 4.516 12.586 -0.5083 -0.0888 0.4984 52946TIP3 H129737 8.293 4.584 12.558 -1.1986 -0.0638 -1.0683 52946TIP3 H229738 8.252 4.502 12.678 0.0596 1.7959 0.7084 52947TIP3 OH229739 10.501 12.077 12.975 -0.1664 -0.0036 -0.1326 52947TIP3 H129740 10.460 12.048 13.056 -1.6845 -3.0693 -1.8079 52947TIP3 H229741 10.563 12.008 12.953 -0.1439 0.5060 -1.8207 52948TIP3 OH229742 9.933 9.000 15.018 -0.2542 -0.3796 -0.2821 52948TIP3 H129743 9.852 8.994 15.068 -0.5118 -0.8402 -0.7350 52948TIP3 H229744 9.914 9.065 14.950 -0.2475 -0.4740 -0.3768 52949TIP3 OH229745 4.026 8.662 0.224 -0.1207 -0.1279 -0.3333 52949TIP3 H129746 4.107 8.710 0.242 0.2460 -0.5833 -0.7342 52949TIP3 H229747 3.998 8.630 0.309 0.3394 -0.2974 -0.2380 52950TIP3 OH229748 8.601 4.677 14.639 -0.1394 -0.0984 0.0262 52950TIP3 H129749 8.649 4.759 14.628 0.8264 -0.7725 -0.9649 52950TIP3 H229750 8.653 4.627 14.703 -1.1490 0.3519 1.2406 52951TIP3 OH229751 4.133 7.999 0.812 0.5562 -0.4404 -0.1815 52951TIP3 H129752 4.125 7.959 0.725 -0.4366 0.7249 -0.6510 52951TIP3 H229753 4.213 7.961 0.848 1.5048 -0.2729 -1.9739 52952TIP3 OH229754 10.372 12.073 2.354 0.3077 0.1801 0.9011 52952TIP3 H129755 10.442 12.114 2.405 -0.0672 1.2337 0.5856 52952TIP3 H229756 10.417 12.038 2.277 0.7614 -0.7817 1.5887 52953TIP3 OH229757 1.136 11.535 10.864 -0.5490 0.0924 0.4113 52953TIP3 H129758 1.095 11.602 10.810 -0.3083 -0.4737 -0.4929 52953TIP3 H229759 1.099 11.453 10.833 -1.1731 -0.1870 1.8042 52954TIP3 OH229760 8.109 0.750 14.383 0.2670 0.1122 -0.0402 52954TIP3 H129761 8.189 0.700 14.399 0.4250 0.5781 0.6453 52954TIP3 H229762 8.044 0.685 14.358 0.6043 -0.3771 0.3568 52955TIP3 OH229763 1.388 6.472 14.343 -0.6452 -0.1148 -0.1239 52955TIP3 H129764 1.336 6.424 14.278 0.6833 -0.6524 -0.8229 52955TIP3 H229765 1.345 6.558 14.349 -1.8501 -0.6770 -0.3653 52956TIP3 OH229766 10.290 8.133 4.298 0.4482 0.1359 0.6209 52956TIP3 H129767 10.377 8.106 4.270 0.2218 -0.0588 0.0928 52956TIP3 H229768 10.231 8.096 4.233 0.0336 0.9487 0.5173 52957TIP3 OH229769 11.350 8.006 5.455 0.2659 0.3571 -0.7895 52957TIP3 H129770 11.283 8.054 5.405 0.3487 0.5029 -0.7640 52957TIP3 H229771 11.426 8.005 5.397 -0.2174 -1.1283 -1.4459 52958TIP3 OH229772 2.465 3.363 4.561 -0.0108 -0.2692 0.3001 52958TIP3 H129773 2.437 3.290 4.505 0.4470 -0.9853 0.9702 52958TIP3 H229774 2.549 3.391 4.523 -1.5037 1.8717 -1.7018 52959TIP3 OH229775 11.531 4.872 12.848 -0.1374 0.5723 -0.8121 52959TIP3 H129776 11.452 4.886 12.900 -0.8791 2.1152 -2.2492 52959TIP3 H229777 11.527 4.780 12.822 -1.4461 0.6138 -0.8184 52960TIP3 OH229778 5.773 0.437 3.096 -0.2512 0.1559 0.2061 52960TIP3 H129779 5.757 0.422 3.003 1.4607 -0.1142 -0.0789 52960TIP3 H229780 5.689 0.418 3.138 -0.7101 -0.9997 -1.1464 52961TIP3 OH229781 9.878 3.489 3.203 0.2801 0.2184 0.7111 52961TIP3 H129782 9.907 3.409 3.160 -0.2765 0.2843 0.1982 52961TIP3 H229783 9.818 3.458 3.271 -0.4544 0.2316 0.0788 52962TIP3 OH229784 10.752 6.188 11.429 0.3150 -0.1676 0.0613 52962TIP3 H129785 10.730 6.231 11.511 -1.8366 0.7310 -0.9214 52962TIP3 H229786 10.757 6.095 11.452 -1.2421 -0.0485 1.0686 52963TIP3 OH229787 3.087 7.184 14.179 0.4406 -0.2004 0.7260 52963TIP3 H129788 3.105 7.224 14.264 -0.5202 1.0563 0.3619 52963TIP3 H229789 3.172 7.185 14.134 0.5251 1.0512 0.8877 52964TIP3 OH229790 4.093 0.724 4.036 -0.0249 0.0136 -0.3310 52964TIP3 H129791 4.118 0.632 4.049 0.9812 0.6884 4.2126 52964TIP3 H229792 4.161 0.759 3.978 0.1408 -1.8278 -1.3204 52965TIP3 OH229793 11.152 2.509 12.732 -0.2419 -0.2633 -0.3327 52965TIP3 H129794 11.068 2.466 12.750 -0.2181 -0.0351 0.3876 52965TIP3 H229795 11.134 2.569 12.660 -1.0171 0.6973 0.6241 52966TIP3 OH229796 3.004 9.787 0.466 0.1501 -0.2252 0.2616 52966TIP3 H129797 3.016 9.783 0.561 0.7832 -1.0203 0.1626 52966TIP3 H229798 3.086 9.823 0.433 -0.8109 2.0529 0.1339 52967TIP3 OH229799 5.693 4.089 1.414 0.2933 -0.6503 -0.2421 52967TIP3 H129800 5.766 4.129 1.366 -0.7672 1.5486 -0.1469 52967TIP3 H229801 5.709 4.114 1.505 -0.4329 -0.3605 -0.1914 52968TIP3 OH229802 1.342 1.399 11.873 0.0031 0.2688 -0.7251 52968TIP3 H129803 1.336 1.320 11.926 1.3926 2.2390 2.7064 52968TIP3 H229804 1.399 1.375 11.800 -0.6599 -2.1658 -0.5139 52969TIP3 OH229805 2.445 0.175 1.000 0.3400 0.2314 0.7857 52969TIP3 H129806 2.430 0.260 0.959 -0.7722 -0.5249 -0.4834 52969TIP3 H229807 2.375 0.167 1.065 -0.3144 -0.1899 0.0543 52970TIP3 OH229808 3.289 11.608 0.720 0.4693 0.0708 -0.3460 52970TIP3 H129809 3.385 11.604 0.722 0.5020 -1.8791 -2.0593 52970TIP3 H229810 3.262 11.519 0.698 -1.6572 0.9648 -1.6780 52971TIP3 OH229811 9.688 9.448 5.404 -0.3669 -0.1399 -0.3104 52971TIP3 H129812 9.615 9.414 5.456 -0.6749 1.0109 0.0279 52971TIP3 H229813 9.764 9.440 5.461 -0.7772 1.5193 0.5175 52972TIP3 OH229814 2.630 10.441 4.642 -0.5563 0.2995 -0.8956 52972TIP3 H129815 2.602 10.394 4.564 -0.6027 0.5947 -1.0596 52972TIP3 H229816 2.575 10.519 4.644 -0.5860 0.2728 -0.5433 52973TIP3 OH229817 4.932 1.486 9.979 0.6665 -0.1170 0.3752 52973TIP3 H129818 4.988 1.563 9.992 0.8456 0.2173 -1.9853 52973TIP3 H229819 4.993 1.414 9.965 0.5276 -0.0065 -0.8680 52974TIP3 OH229820 4.835 10.557 3.757 0.2684 0.2163 0.3462 52974TIP3 H129821 4.878 10.608 3.826 -0.4739 0.9890 0.2553 52974TIP3 H229822 4.822 10.471 3.797 -1.0309 0.9265 1.5695 52975TIP3 OH229823 0.530 10.489 1.641 0.3459 0.5135 -0.8507 52975TIP3 H129824 0.563 10.450 1.722 -4.2821 -0.4492 0.8351 52975TIP3 H229825 0.547 10.582 1.651 1.6972 0.1995 0.1980 52976TIP3 OH229826 1.161 2.241 12.723 0.7473 -0.0660 0.2187 52976TIP3 H129827 1.140 2.286 12.804 -0.7570 -2.6803 1.3969 52976TIP3 H229828 1.094 2.270 12.661 -1.9333 -2.5434 1.7512 52977TIP3 OH229829 8.325 10.320 13.052 -0.3204 -0.1281 -0.4942 52977TIP3 H129830 8.238 10.347 13.023 -0.6075 0.1994 0.6436 52977TIP3 H229831 8.357 10.394 13.104 0.1674 -0.7022 0.0385 52978TIP3 OH229832 11.067 9.271 11.914 0.7297 0.1953 0.3551 52978TIP3 H129833 11.101 9.301 11.830 0.8011 -0.3602 0.1890 52978TIP3 H229834 11.143 9.269 11.972 0.4995 1.6849 0.7615 52979TIP3 OH229835 2.334 6.636 0.895 0.1562 0.1471 0.2513 52979TIP3 H129836 2.246 6.635 0.859 -1.1628 -1.0305 3.1623 52979TIP3 H229837 2.338 6.557 0.950 2.8131 0.4984 0.6869 52980TIP3 OH229838 5.098 3.150 3.055 -0.0667 -0.4681 0.4037 52980TIP3 H129839 5.188 3.181 3.063 0.2217 -0.6716 -1.5130 52980TIP3 H229840 5.066 3.192 2.975 -0.5180 -2.9753 -0.8275 52981TIP3 OH229841 4.871 11.679 14.749 -0.3274 -0.4741 0.2646 52981TIP3 H129842 4.884 11.638 14.664 1.8277 -1.4485 0.9910 52981TIP3 H229843 4.874 11.607 14.812 2.9160 0.5583 1.5207 52982TIP3 OH229844 6.845 0.400 0.048 0.0861 0.1787 -0.1640 52982TIP3 H129845 6.843 0.397 0.144 1.2191 -0.8876 -0.1425 52982TIP3 H229846 6.870 0.491 0.028 0.0452 0.3584 0.5573 52983TIP3 OH229847 8.614 3.914 8.853 0.0162 -0.6171 -0.2536 52983TIP3 H129848 8.685 3.902 8.916 -1.2964 -0.2459 1.3820 52983TIP3 H229849 8.598 4.009 8.855 0.6586 -0.4412 -2.0019 52984TIP3 OH229850 9.787 4.427 10.565 0.3202 -0.0091 -0.1786 52984TIP3 H129851 9.716 4.480 10.529 1.3475 1.3316 -0.3148 52984TIP3 H229852 9.840 4.403 10.489 0.3415 -0.4984 -0.0117 52985TIP3 OH229853 3.101 11.972 14.977 -0.8479 0.4658 0.2483 52985TIP3 H129854 3.073 11.888 15.015 0.3157 0.2570 0.6978 52985TIP3 H229855 3.073 12.037 15.041 1.2380 0.1031 1.6470 52986TIP3 OH229856 0.026 9.878 15.071 0.3068 0.0763 -0.2214 52986TIP3 H129857 0.060 9.793 15.044 -0.1042 -0.0780 -0.2626 52986TIP3 H229858 12.066 9.886 15.024 -1.0082 -0.7183 1.8408 52987TIP3 OH229859 0.227 1.919 4.921 0.3276 0.0102 0.7133 52987TIP3 H129860 0.134 1.936 4.939 -0.4226 -0.4889 -2.2999 52987TIP3 H229861 0.244 1.962 4.837 1.9879 -2.5180 -0.3586 52988TIP3 OH229862 7.599 8.034 2.506 -0.1024 -0.0179 -0.1517 52988TIP3 H129863 7.572 7.946 2.533 -1.4207 -0.4527 -2.5918 52988TIP3 H229864 7.623 8.025 2.414 1.9079 1.7827 0.1305 52989TIP3 OH229865 0.960 1.610 0.476 0.6957 0.1175 -0.1152 52989TIP3 H129866 1.047 1.577 0.452 1.0308 0.4333 0.6529 52989TIP3 H229867 0.975 1.667 0.551 -0.4878 -2.1286 1.9961 52990TIP3 OH229868 7.634 11.600 10.511 0.2097 0.2082 -0.3012 52990TIP3 H129869 7.589 11.531 10.462 1.4824 -2.1761 1.6647 52990TIP3 H229870 7.711 11.621 10.457 0.3417 -0.6555 -0.4608 52991TIP3 OH229871 9.521 5.817 1.447 -0.1886 -0.0795 -0.3669 52991TIP3 H129872 9.542 5.790 1.358 2.2682 -0.4633 0.2535 52991TIP3 H229873 9.436 5.860 1.440 -0.4307 -0.8168 -2.7380 52992TIP3 OH229874 6.392 10.289 12.188 -0.1596 -0.4471 -0.9418 52992TIP3 H129875 6.471 10.271 12.239 0.0729 0.2730 -1.0465 52992TIP3 H229876 6.320 10.274 12.250 0.1678 3.7090 0.7414 52993TIP3 OH229877 4.116 4.406 0.102 -0.5099 0.6186 0.4826 52993TIP3 H129878 4.046 4.438 0.159 0.2341 0.6353 1.3974 52993TIP3 H229879 4.071 4.349 0.039 -1.5220 1.6283 0.2549 52994TIP3 OH229880 0.118 7.627 3.391 -0.0302 -0.1431 -0.2589 52994TIP3 H129881 0.178 7.699 3.411 -2.7992 2.5615 -1.0519 52994TIP3 H229882 0.063 7.619 3.469 -0.4585 -0.6932 -0.6102 52995TIP3 OH229883 3.947 8.302 13.562 0.0435 -0.4196 -0.3612 52995TIP3 H129884 3.971 8.213 13.586 0.2956 -0.1879 0.2668 52995TIP3 H229885 3.880 8.327 13.626 -0.8416 -0.5445 -1.2127 52996TIP3 OH229886 7.319 7.454 7.644 -0.4352 0.0529 -0.0792 52996TIP3 H129887 7.342 7.382 7.703 -3.5821 -0.9549 0.0947 52996TIP3 H229888 7.364 7.433 7.562 -1.5488 -2.4147 -0.1581 52997TIP3 OH229889 9.532 12.040 13.840 -0.3596 0.1248 0.0030 52997TIP3 H129890 9.495 11.960 13.803 0.5087 0.0531 -0.7755 52997TIP3 H229891 9.610 12.010 13.887 -0.0044 0.5075 -0.3337 52998TIP3 OH229892 6.053 2.161 12.012 0.0242 -0.6003 0.0393 52998TIP3 H129893 5.985 2.165 12.080 0.6984 -0.6626 0.7346 52998TIP3 H229894 6.113 2.093 12.042 0.9656 0.1826 -0.0061 52999TIP3 OH229895 10.150 0.549 2.673 0.4155 0.1178 0.0593 52999TIP3 H129896 10.191 0.508 2.750 -1.9519 0.6255 1.6843 52999TIP3 H229897 10.136 0.476 2.612 0.3541 -0.7080 1.0281 53000TIP3 OH229898 11.101 3.173 0.199 -0.4262 0.0988 -0.0639 53000TIP3 H129899 11.172 3.210 0.251 0.7369 1.6318 -2.5993 53000TIP3 H229900 11.022 3.196 0.248 0.5275 2.6233 0.4375 53001TIP3 OH229901 2.895 6.618 1.688 0.2665 0.3577 0.0099 53001TIP3 H129902 2.909 6.700 1.736 1.5031 1.3357 -1.9135 53001TIP3 H229903 2.869 6.555 1.756 0.9058 1.9158 1.7914 53002TIP3 OH229904 4.349 11.825 9.639 0.2759 -0.3332 -0.9658 53002TIP3 H129905 4.295 11.826 9.560 -0.3436 -0.0998 -0.5438 53002TIP3 H229906 4.431 11.784 9.611 0.0099 -0.3851 -1.6935 53003TIP3 OH229907 1.589 6.517 14.142 0.4505 -0.9347 0.3734 53003TIP3 H129908 1.589 6.507 14.238 1.1147 -0.6510 0.4064 53003TIP3 H229909 1.660 6.579 14.125 1.2950 -2.0963 -0.4242 53004TIP3 OH229910 1.768 4.988 11.884 0.1716 0.4105 0.1602 53004TIP3 H129911 1.812 4.933 11.818 0.8012 1.6785 -0.5284 53004TIP3 H229912 1.685 4.944 11.901 0.2161 -0.2172 -1.1196 53005TIP3 OH229913 11.395 11.775 12.312 0.3054 0.3384 -0.1545 53005TIP3 H129914 11.427 11.700 12.261 0.8896 0.7082 -0.3475 53005TIP3 H229915 11.300 11.768 12.308 0.3251 0.4689 -1.4976 53006TIP3 OH229916 3.614 1.348 14.883 0.2989 -0.1226 -0.7338 53006TIP3 H129917 3.656 1.262 14.891 2.3189 0.8413 -0.3453 53006TIP3 H229918 3.618 1.384 14.972 1.1464 1.0909 -1.2455 53007TIP3 OH229919 10.001 7.980 11.000 0.2159 0.5889 0.3257 53007TIP3 H129920 10.041 7.984 11.087 0.1748 1.2333 0.3143 53007TIP3 H229921 9.977 8.070 10.980 0.3431 0.4618 -0.4152 53008TIP3 OH229922 1.777 8.851 11.279 -0.1849 -0.2832 0.1349 53008TIP3 H129923 1.718 8.799 11.334 1.7072 -2.3846 0.3302 53008TIP3 H229924 1.827 8.904 11.342 -0.6908 0.2282 0.1091 53009TIP3 OH229925 3.727 6.085 4.732 -0.1170 -0.4011 -0.6306 53009TIP3 H129926 3.668 6.085 4.808 0.0405 -1.1767 -0.5013 53009TIP3 H229927 3.814 6.070 4.770 -0.1656 -1.8812 -1.0423 53010TIP3 OH229928 10.329 0.085 5.600 0.2089 -0.5315 0.3014 53010TIP3 H129929 10.234 0.071 5.596 -0.3994 2.7605 -0.1961 53010TIP3 H229930 10.366 0.017 5.544 -1.9330 -1.4001 -0.1731 53011TIP3 OH229931 10.313 1.918 4.641 -0.2539 0.3968 0.0553 53011TIP3 H129932 10.397 1.925 4.686 -0.9499 -0.2703 1.5145 53011TIP3 H229933 10.332 1.866 4.563 0.9843 1.6091 -0.5024 53012TIP3 OH229934 0.453 3.856 2.039 0.4662 -0.3656 0.2027 53012TIP3 H129935 0.489 3.788 2.096 2.4233 -0.3389 -0.9176 53012TIP3 H229936 0.512 3.930 2.050 -0.0293 0.1772 -0.6788 53013TIP3 OH229937 8.445 11.535 0.689 0.0144 -0.1020 0.4240 53013TIP3 H129938 8.370 11.476 0.701 -0.8030 0.8868 0.2613 53013TIP3 H229939 8.491 11.499 0.613 -1.1818 0.1650 -0.4633 53014TIP3 OH229940 6.786 3.483 14.559 -0.1330 0.2622 0.7189 53014TIP3 H129941 6.828 3.554 14.511 -1.3393 1.2306 1.0392 53014TIP3 H229942 6.697 3.514 14.576 -0.2120 -0.6561 2.2569 53015TIP3 OH229943 4.926 11.294 11.913 0.9290 -0.5583 -0.2186 53015TIP3 H129944 4.832 11.295 11.931 0.7994 -2.4225 -0.5679 53015TIP3 H229945 4.967 11.312 11.998 0.2729 -0.4633 0.0875 53016TIP3 OH229946 2.679 9.198 11.973 0.1084 -0.0504 -0.7558 53016TIP3 H129947 2.698 9.266 12.037 -0.7901 1.4853 -2.0665 53016TIP3 H229948 2.629 9.132 12.021 0.3518 0.5623 0.3549 53017TIP3 OH229949 9.745 11.122 12.208 -0.5779 -0.4550 0.6820 53017TIP3 H129950 9.744 11.044 12.154 -0.9703 -1.1091 1.6115 53017TIP3 H229951 9.683 11.181 12.166 0.8080 -0.0108 -0.8824 53018TIP3 OH229952 6.870 8.421 10.063 0.1009 -0.0796 -0.2791 53018TIP3 H129953 6.826 8.407 9.979 -0.9082 -0.6719 0.3352 53018TIP3 H229954 6.804 8.401 10.129 0.9677 0.0933 0.6677 53019TIP3 OH229955 4.564 11.650 5.126 0.6133 0.0868 -0.5043 53019TIP3 H129956 4.557 11.662 5.031 0.1877 -1.4824 -0.6953 53019TIP3 H229957 4.478 11.675 5.159 1.2291 2.1213 -0.3255 53020TIP3 OH229958 9.004 1.435 4.658 0.0011 0.1145 -0.4262 53020TIP3 H129959 9.048 1.414 4.576 -1.9558 -1.7310 -1.0895 53020TIP3 H229960 9.058 1.392 4.725 0.1746 -0.6034 -1.0168 53021TIP3 OH229961 0.081 4.459 15.428 0.3103 0.0361 -0.3639 53021TIP3 H129962 0.014 4.527 15.437 -0.7552 -1.2078 2.5358 53021TIP3 H229963 0.129 4.464 0.050 0.9604 -1.9227 -0.5944 53022TIP3 OH229964 7.625 2.479 9.603 -0.0698 -0.1352 0.4237 53022TIP3 H129965 7.543 2.526 9.589 0.4768 0.3953 -1.1949 53022TIP3 H229966 7.608 2.424 9.680 -1.1812 1.6438 1.5416 53023TIP3 OH229967 10.292 4.389 2.433 0.0180 -0.4855 -0.2446 53023TIP3 H129968 10.356 4.357 2.370 0.0539 -1.8117 0.4173 53023TIP3 H229969 10.280 4.316 2.493 0.3521 0.8988 1.5909 53024TIP3 OH229970 1.798 3.383 5.258 0.0366 0.3798 0.0465 53024TIP3 H129971 1.862 3.371 5.188 -0.0428 0.9811 -0.1419 53024TIP3 H229972 1.849 3.413 5.333 0.3652 -1.8933 0.8028 53025TIP3 OH229973 9.748 4.142 10.074 0.5576 -0.1570 0.4841 53025TIP3 H129974 9.728 4.223 10.026 0.8186 -0.6063 -0.4101 53025TIP3 H229975 9.705 4.153 10.159 -0.6459 0.2997 -0.1585 53026TIP3 OH229976 4.840 2.471 3.955 0.2441 0.4720 0.2585 53026TIP3 H129977 4.894 2.491 4.032 -0.5170 -1.1471 1.2686 53026TIP3 H229978 4.900 2.429 3.894 0.6616 0.9539 0.3291 53027TIP3 OH229979 11.246 5.920 3.362 -0.0917 0.0274 0.3131 53027TIP3 H129980 11.326 5.973 3.365 0.2973 -0.4017 -1.2673 53027TIP3 H229981 11.175 5.982 3.380 0.5858 0.3249 2.2062 53028TIP3 OH229982 5.962 4.137 4.775 -0.2150 -0.0050 0.7911 53028TIP3 H129983 6.055 4.132 4.796 0.1067 -1.7932 -0.7726 53028TIP3 H229984 5.919 4.158 4.858 1.5630 0.8238 1.5414 53029TIP3 OH229985 0.538 8.235 14.056 -0.0564 0.0423 0.1872 53029TIP3 H129986 0.543 8.244 14.151 -0.5076 1.4120 0.1026 53029TIP3 H229987 0.552 8.323 14.023 1.2720 -0.5966 -1.0892 53030TIP3 OH229988 8.266 1.168 9.338 -0.2609 -0.4718 0.5221 53030TIP3 H129989 8.216 1.204 9.265 0.1429 1.7080 1.2192 53030TIP3 H229990 8.354 1.154 9.301 0.0007 0.8208 0.5773 53031TIP3 OH229991 3.565 0.890 14.842 0.1328 -0.0588 -0.1901 53031TIP3 H129992 3.534 0.806 14.810 0.6026 -0.7422 1.1033 53031TIP3 H229993 3.597 0.935 14.764 0.4490 -1.3292 -0.8096 53032TIP3 OH229994 1.031 10.702 1.578 -0.3617 0.0177 -0.2495 53032TIP3 H129995 1.039 10.797 1.569 -1.6829 0.1914 0.1063 53032TIP3 H229996 1.120 10.669 1.574 0.0324 1.1597 -1.6047 53033TIP3 OH229997 4.363 10.781 3.034 -0.2663 0.1608 0.2567 53033TIP3 H129998 4.443 10.764 2.984 -0.6205 -0.6234 -0.0566 53033TIP3 H229999 4.393 10.829 3.111 0.4899 0.0007 0.0741 53034TIP3 OH230000 6.909 8.960 9.942 0.0003 -0.1244 0.6163 53034TIP3 H130001 6.980 8.898 9.954 -0.5389 -0.8969 -0.0630 53034TIP3 H230002 6.891 8.993 10.030 2.3606 1.4660 0.5949 53035TIP3 OH230003 7.008 1.339 2.838 0.5451 -0.0713 -0.0880 53035TIP3 H130004 6.977 1.375 2.755 -0.1145 0.3706 0.3465 53035TIP3 H230005 6.939 1.359 2.901 0.5286 -1.3963 0.3392 53036TIP3 OH230006 8.523 11.432 2.572 -0.2084 -0.0242 -0.7954 53036TIP3 H130007 8.514 11.474 2.657 1.3611 1.4530 -1.3104 53036TIP3 H230008 8.434 11.403 2.550 -0.6116 -0.6778 1.4264 53037TIP3 OH230009 0.385 7.878 14.982 -0.0076 -0.4587 0.1681 53037TIP3 H130010 0.290 7.867 14.987 0.0178 -0.7085 0.1053 53037TIP3 H230011 0.412 7.900 15.072 -0.3818 1.7267 -0.1948 53038TIP3 OH230012 3.779 10.599 3.398 0.2698 -0.0094 -0.7444 53038TIP3 H130013 3.805 10.688 3.377 0.6519 0.1510 0.3903 53038TIP3 H230014 3.776 10.555 3.312 -2.0406 1.6008 -1.5954 53039TIP3 OH230015 8.627 10.454 2.602 0.4979 0.5279 -0.7096 53039TIP3 H130016 8.714 10.438 2.564 0.9013 1.8911 -0.4331 53039TIP3 H230017 8.638 10.437 2.695 -0.6418 -3.4069 -1.1202 53040TIP3 OH230018 7.262 10.727 15.026 -0.4759 0.2804 -0.6478 53040TIP3 H130019 7.176 10.715 15.064 0.4539 1.2321 1.9500 53040TIP3 H230020 7.280 10.820 15.033 1.9925 -0.2296 1.9952 53041TIP3 OH230021 4.362 4.515 11.771 -0.5960 0.0199 0.0818 53041TIP3 H130022 4.400 4.439 11.727 3.3559 1.4191 0.6315 53041TIP3 H230023 4.372 4.586 11.709 0.7270 1.0664 1.4120 53042TIP3 OH230024 5.097 1.566 2.021 0.4997 -0.5397 0.1784 53042TIP3 H130025 5.016 1.569 2.073 1.2047 0.7851 1.2628 53042TIP3 H230026 5.165 1.541 2.083 0.8405 -2.4669 -0.9029 53043TIP3 OH230027 9.164 0.647 9.192 0.3593 -0.2187 -0.3014 53043TIP3 H130028 9.128 0.581 9.132 0.8296 -0.7456 -0.0166 53043TIP3 H230029 9.190 0.597 9.269 1.8542 0.1035 -0.5682 53044TIP3 OH230030 10.115 6.158 5.023 -0.3466 -0.2070 0.5008 53044TIP3 H130031 10.065 6.112 4.955 -0.3347 1.3903 -0.6285 53044TIP3 H230032 10.091 6.250 5.013 0.0315 0.1362 2.3641 53045TIP3 OH230033 11.524 9.869 4.615 -0.4101 -0.1535 0.0649 53045TIP3 H130034 11.563 9.873 4.527 -2.2093 -0.9288 -0.8333 53045TIP3 H230035 11.530 9.776 4.639 1.2293 0.2390 1.3765 53046TIP3 OH230036 6.744 0.211 2.570 -0.0850 -0.0721 0.1103 53046TIP3 H130037 6.788 0.243 2.649 -0.4617 -1.0034 0.7157 53046TIP3 H230038 6.774 0.269 2.501 1.8419 -0.4382 0.5697 53047TIP3 OH230039 2.520 3.287 1.738 -0.6415 -0.2575 -0.7159 53047TIP3 H130040 2.615 3.302 1.736 -0.5175 -0.0063 2.4998 53047TIP3 H230041 2.488 3.330 1.658 1.6739 1.8778 -0.6199 53048TIP3 OH230042 1.898 3.660 3.926 -0.3177 0.0666 -0.1808 53048TIP3 H130043 1.898 3.674 3.831 0.0581 -0.4343 -0.2558 53048TIP3 H230044 1.947 3.579 3.939 0.0653 0.3977 0.4832 53049TIP3 OH230045 3.038 10.407 9.772 0.2493 0.4848 0.3982 53049TIP3 H130046 3.045 10.318 9.806 0.4820 0.6864 0.8844 53049TIP3 H230047 3.115 10.452 9.806 0.1954 0.8377 0.0526 53050TIP3 OH230048 10.833 2.740 15.139 -0.1013 -0.7435 -0.5508 53050TIP3 H130049 10.841 2.667 15.201 1.9882 -1.3054 -1.3997 53050TIP3 H230050 10.828 2.818 15.195 -1.3232 -1.4237 0.3457 53051TIP3 OH230051 10.956 1.685 9.588 -0.0135 0.2173 0.0406 53051TIP3 H130052 11.022 1.742 9.547 -0.5961 0.4154 -0.6333 53051TIP3 H230053 10.873 1.710 9.547 -0.4574 -0.3079 0.5910 53052TIP3 OH230054 6.358 3.230 2.411 -0.4233 0.3710 0.6435 53052TIP3 H130055 6.427 3.245 2.347 0.1339 1.2846 1.4404 53052TIP3 H230056 6.295 3.173 2.365 0.8021 -0.4267 -0.1219 53053TIP3 OH230057 5.813 7.597 10.502 -0.0104 0.4119 -0.4676 53053TIP3 H130058 5.842 7.688 10.507 -0.6579 0.5575 2.4823 53053TIP3 H230059 5.894 7.546 10.499 0.3634 1.0242 -1.1379 53054TIP3 OH230060 0.852 4.822 12.661 0.0512 -0.2895 -0.2384 53054TIP3 H130061 0.851 4.768 12.581 1.8517 -2.8801 1.3443 53054TIP3 H230062 0.944 4.821 12.688 -0.3766 1.3078 1.3815 53055TIP3 OH230063 6.767 3.474 10.815 -0.1424 0.0774 -0.2803 53055TIP3 H130064 6.721 3.505 10.737 1.1617 0.0714 -1.0792 53055TIP3 H230065 6.734 3.385 10.829 0.6265 -0.4505 -1.6749 53056TIP3 OH230066 8.091 4.908 0.260 -0.6051 0.7636 -0.0272 53056TIP3 H130067 8.023 4.888 0.195 -0.8408 2.8465 -0.4799 53056TIP3 H230068 8.043 4.917 0.342 -0.4660 -0.6610 0.2278 53057TIP3 OH230069 4.903 9.269 13.969 -0.2625 -0.1431 0.2802 53057TIP3 H130070 4.857 9.350 13.990 2.1428 1.6858 -1.0272 53057TIP3 H230071 4.972 9.263 14.035 -0.3554 -1.1143 0.3027 53058TIP3 OH230072 11.068 10.417 11.692 0.8977 -0.1735 -0.3950 53058TIP3 H130073 11.015 10.480 11.741 1.1417 1.6561 -2.3335 53058TIP3 H230074 11.048 10.332 11.733 -0.2659 0.9874 1.6302 53059TIP3 OH230075 10.902 6.673 3.305 0.6554 -0.1423 0.3613 53059TIP3 H130076 10.817 6.708 3.332 0.2021 -2.1300 1.7738 53059TIP3 H230077 10.930 6.730 3.234 -2.4920 -0.1796 -1.0976 53060TIP3 OH230078 11.657 4.866 2.077 0.2610 0.3227 -0.3816 53060TIP3 H130079 11.662 4.861 2.173 1.6949 -0.9037 -0.4823 53060TIP3 H230080 11.606 4.790 2.051 1.9905 -0.7764 -0.6933 53061TIP3 OH230081 0.807 0.025 3.878 0.4095 -0.1447 -0.0425 53061TIP3 H130082 0.763 0.106 3.851 -0.1834 -0.0507 1.0950 53061TIP3 H230083 0.893 0.053 3.907 0.5493 -0.0579 -0.5366 53062TIP3 OH230084 3.237 2.469 10.279 0.0958 0.6329 -0.1423 53062TIP3 H130085 3.141 2.461 10.282 0.0895 0.3320 -0.8244 53062TIP3 H230086 3.259 2.446 10.188 0.7390 1.4891 -0.2132 53063TIP3 OH230087 3.166 11.149 11.941 0.0935 0.7504 -0.1679 53063TIP3 H130088 3.218 11.145 12.021 -1.5781 0.8320 0.9770 53063TIP3 H230089 3.195 11.074 11.889 2.2388 1.5262 -0.1825 53064TIP3 OH230090 7.155 8.762 0.371 -0.3647 0.5819 -0.6292 53064TIP3 H130091 7.234 8.781 0.322 0.0411 -1.0361 -0.6678 53064TIP3 H230092 7.103 8.706 0.313 -2.1209 2.5209 -1.0796 53065TIP3 OH230093 9.317 10.792 0.666 -0.6648 0.1415 0.4299 53065TIP3 H130094 9.318 10.861 0.601 0.6139 1.7464 2.0393 53065TIP3 H230095 9.256 10.727 0.632 -1.2080 1.6276 -1.5861 53066TIP3 OH230096 2.196 5.948 0.461 -0.2686 0.2843 0.3423 53066TIP3 H130097 2.158 5.989 0.539 1.9151 0.2591 1.5010 53066TIP3 H230098 2.290 5.966 0.468 0.0572 -0.1654 -2.0454 53067TIP3 OH230099 11.748 1.407 14.039 -0.2381 0.5686 0.3658 53067TIP3 H130100 11.692 1.480 14.012 -0.4440 -0.0485 -0.9693 53067TIP3 H230101 11.836 1.432 14.012 -0.4808 -0.1613 -1.2241 53068TIP3 OH230102 8.640 10.511 0.524 0.5908 -0.4667 0.0524 53068TIP3 H130103 8.665 10.440 0.465 -0.7190 -1.5825 0.8043 53068TIP3 H230104 8.557 10.542 0.490 1.9530 1.9931 -1.3369 53069TIP3 OH230105 6.435 0.712 3.251 0.5643 0.2470 0.6194 53069TIP3 H130106 6.469 0.772 3.185 -0.9959 2.0613 1.3966 53069TIP3 H230107 6.342 0.705 3.232 0.8442 -2.9954 -0.2029 53070TIP3 OH230108 3.946 2.271 4.787 0.1409 0.2703 -0.0945 53070TIP3 H130109 3.987 2.193 4.823 1.9256 1.0659 -0.2941 53070TIP3 H230110 3.866 2.239 4.745 0.0389 -1.2059 1.1573 53071TIP3 OH230111 11.441 1.496 6.195 -0.1113 -0.6004 -0.1336 53071TIP3 H130112 11.400 1.424 6.147 0.9275 -0.5891 -1.0729 53071TIP3 H230113 11.394 1.500 6.278 -1.7023 -0.8611 -1.0021 53072TIP3 OH230114 2.809 6.861 1.840 -0.7290 0.6760 -0.2608 53072TIP3 H130115 2.753 6.819 1.775 -0.8349 0.8134 -0.2574 53072TIP3 H230116 2.763 6.849 1.923 -0.4618 0.2601 -0.1688 53073TIP3 OH230117 7.738 11.841 0.370 -0.1260 -0.1845 0.0021 53073TIP3 H130118 7.740 11.754 0.331 1.6963 0.4668 -1.5250 53073TIP3 H230119 7.753 11.901 0.297 2.4661 1.1686 1.4984 53074TIP3 OH230120 11.223 0.400 2.692 0.1328 -0.2040 0.3132 53074TIP3 H130121 11.291 0.332 2.681 0.1700 -0.2326 0.7136 53074TIP3 H230122 11.269 0.473 2.734 -0.4745 -0.9167 2.3541 53075TIP3 OH230123 6.626 9.489 12.830 -0.4980 0.2956 -0.6097 53075TIP3 H130124 6.602 9.401 12.803 1.0319 -0.5668 0.7134 53075TIP3 H230125 6.675 9.477 12.911 0.7600 2.2722 -1.0227 53076TIP3 OH230126 11.739 6.010 3.295 -0.7007 0.0975 0.0652 53076TIP3 H130127 11.754 6.092 3.343 -1.8142 1.5225 -1.9019 53076TIP3 H230128 11.822 5.994 3.249 -1.0241 1.0767 -0.8838 53077TIP3 OH230129 1.852 10.010 3.220 0.2968 -0.6010 -0.6722 53077TIP3 H130130 1.881 9.961 3.297 1.0559 1.8949 0.7660 53077TIP3 H230131 1.757 10.020 3.232 0.1851 -1.4196 -0.8252 53078TIP3 OH230132 3.713 2.028 9.568 0.2535 0.3146 -0.0046 53078TIP3 H130133 3.654 2.069 9.630 0.7121 0.1860 0.5207 53078TIP3 H230134 3.660 2.015 9.489 0.3293 2.7632 -0.5295 53079TIP3 OH230135 5.239 2.881 15.320 -0.7597 -0.6880 0.1754 53079TIP3 H130136 5.323 2.836 15.331 -0.7376 -0.1765 2.6437 53079TIP3 H230137 5.263 2.968 15.289 -0.4126 -0.7700 0.2052 53080TIP3 OH230138 3.295 7.207 13.753 -0.2270 -0.4399 -0.2650 53080TIP3 H130139 3.310 7.235 13.843 -1.4917 -0.3926 -0.0396 53080TIP3 H230140 3.262 7.286 13.709 -1.0806 -0.8280 -0.3546 53081TIP3 OH230141 8.174 3.227 12.443 0.0053 -0.1525 -0.6658 53081TIP3 H130142 8.105 3.286 12.412 1.5185 2.1552 0.0375 53081TIP3 H230143 8.248 3.245 12.386 0.4676 -1.5568 -0.5409 53082TIP3 OH230144 11.305 7.992 5.725 0.0652 -0.4667 -0.1009 53082TIP3 H130145 11.212 7.995 5.746 0.1547 -1.8380 0.6097 53082TIP3 H230146 11.309 7.973 5.631 -0.3306 4.1531 -1.3323 53083TIP3 OH230147 10.455 10.859 13.822 -0.1919 0.0868 0.3670 53083TIP3 H130148 10.478 10.795 13.889 -0.3878 0.0156 0.3658 53083TIP3 H230149 10.455 10.809 13.740 0.5705 0.2820 0.2414 53084TIP3 OH230150 6.947 9.317 2.827 0.1202 -0.2360 -0.9140 53084TIP3 H130151 6.922 9.250 2.889 0.3022 1.1237 0.6960 53084TIP3 H230152 6.876 9.319 2.763 -2.3145 1.2576 1.6654 53085TIP3 OH230153 1.274 4.203 9.925 -0.7085 -0.6679 0.0082 53085TIP3 H130154 1.244 4.279 9.875 1.5821 -0.2047 -0.7636 53085TIP3 H230155 1.282 4.234 10.015 0.9061 0.2699 -0.4252 53086TIP3 OH230156 4.848 1.576 4.817 -0.5531 0.3669 -0.3051 53086TIP3 H130157 4.901 1.536 4.886 -2.6031 0.0191 1.1703 53086TIP3 H230158 4.896 1.654 4.792 2.4035 -1.6850 -1.5854 53087TIP3 OH230159 7.509 2.044 11.783 0.0649 0.1391 0.5492 53087TIP3 H130160 7.419 2.071 11.802 -0.5515 -1.3086 -0.1643 53087TIP3 H230161 7.502 1.993 11.702 1.2678 -1.5113 1.4342 53088TIP3 OH230162 12.109 3.886 3.724 0.0553 0.0681 -0.7803 53088TIP3 H130163 0.010 3.869 3.633 -0.8240 -0.2451 -0.9705 53088TIP3 H230164 12.015 3.901 3.721 -0.0141 -0.1311 0.1043 53089TIP3 OH230165 8.235 3.196 2.880 -0.5716 -0.0386 0.8125 53089TIP3 H130166 8.243 3.286 2.913 0.1347 -0.1803 1.0427 53089TIP3 H230167 8.296 3.192 2.806 -0.4228 -0.3974 0.9548 53090TIP3 OH230168 7.851 1.125 10.632 0.5598 -0.7311 0.5605 53090TIP3 H130169 7.777 1.136 10.573 -0.4001 -1.5301 1.5803 53090TIP3 H230170 7.908 1.200 10.612 -1.6036 1.2530 1.3479 53091TIP3 OH230171 1.267 0.242 6.181 -0.0508 -0.3809 -0.2348 53091TIP3 H130172 1.255 0.181 6.254 -0.6107 -2.1279 -1.7160 53091TIP3 H230173 1.196 0.306 6.192 0.0161 -0.4688 0.8635 53092TIP3 OH230174 1.689 1.770 10.670 0.0241 0.1795 0.3176 53092TIP3 H130175 1.668 1.821 10.592 -0.5435 -1.4991 -0.7045 53092TIP3 H230176 1.762 1.714 10.643 0.7013 0.5275 1.4217 53093TIP3 OH230177 2.129 0.895 4.529 0.4174 -0.6036 0.0734 53093TIP3 H130178 2.106 0.986 4.550 -0.0712 -0.2081 -1.9683 53093TIP3 H230179 2.168 0.861 4.610 0.5829 1.3994 0.8954 53094TIP3 OH230180 6.520 5.164 12.299 0.7487 0.3350 -0.2828 53094TIP3 H130181 6.435 5.185 12.339 0.3943 -0.7247 -0.4615 53094TIP3 H230182 6.502 5.162 12.205 1.2678 1.3781 -0.4217 53095TIP3 OH230183 6.155 8.290 10.286 -0.7831 0.3501 -0.4013 53095TIP3 H130184 6.132 8.231 10.358 0.2381 -1.1857 -1.2879 53095TIP3 H230185 6.122 8.246 10.207 -0.4371 1.1956 -1.0364 53096TIP3 OH230186 11.091 9.419 4.291 -0.5114 -0.3391 0.4013 53096TIP3 H130187 11.177 9.461 4.295 -0.1409 -1.0408 -0.0027 53096TIP3 H230188 11.050 9.441 4.374 -0.9447 2.0875 -0.3884 53097TIP3 OH230189 6.134 0.054 1.863 -0.0140 0.0653 0.0750 53097TIP3 H130190 6.165 0.065 1.773 -0.5941 0.8951 -0.0334 53097TIP3 H230191 6.069 12.107 1.857 -0.2823 0.3318 -0.2203 53098TIP3 OH230192 6.830 10.596 0.665 -0.3051 0.2122 0.5329 53098TIP3 H130193 6.870 10.514 0.636 -1.7403 -0.2687 -0.1953 53098TIP3 H230194 6.789 10.575 0.748 -2.3069 -0.3744 -0.5470 53099TIP3 OH230195 4.159 0.365 0.095 -0.1493 -0.6211 0.5982 53099TIP3 H130196 4.145 0.271 0.083 2.1564 -0.9838 0.3063 53099TIP3 H230197 4.140 0.404 0.009 -0.4450 -0.9214 0.5301 53100TIP3 OH230198 5.422 6.423 12.567 -0.2094 -0.3962 0.2006 53100TIP3 H130199 5.482 6.479 12.618 0.3413 -0.3592 -0.4732 53100TIP3 H230200 5.389 6.360 12.631 0.4579 -0.3432 0.6158 53101TIP3 OH230201 5.195 10.183 0.938 -0.0035 -0.1048 0.2092 53101TIP3 H130202 5.104 10.212 0.947 0.3497 1.3019 -0.4143 53101TIP3 H230203 5.195 10.129 0.859 0.0676 1.6820 -1.0696 53102TIP3 OH230204 9.870 3.727 12.242 -0.3226 1.0501 -0.2745 53102TIP3 H130205 9.938 3.661 12.225 -2.2447 -0.8769 -0.9327 53102TIP3 H230206 9.913 3.791 12.299 2.5025 0.8145 -1.9462 53103TIP3 OH230207 11.219 2.872 14.714 -0.1121 0.1288 0.1457 53103TIP3 H130208 11.195 2.824 14.634 -1.7526 2.9414 -1.1979 53103TIP3 H230209 11.187 2.817 14.785 0.4191 -1.9484 -1.1324 53104TIP3 OH230210 4.969 6.150 11.866 0.2681 0.3907 -0.2178 53104TIP3 H130211 4.970 6.125 11.958 -0.4497 -0.0466 -0.3266 53104TIP3 H230212 4.907 6.090 11.825 -0.2453 1.2789 -0.7804 53105TIP3 OH230213 5.958 2.381 5.032 0.0358 0.6406 0.3153 53105TIP3 H130214 6.028 2.440 5.002 -0.1540 2.2685 2.7879 53105TIP3 H230215 5.924 2.423 5.111 -1.6007 -1.7472 0.9768 53106TIP3 OH230216 3.957 6.960 0.834 0.1215 0.2391 0.3768 53106TIP3 H130217 3.949 7.041 0.783 -0.7422 0.4841 0.8741 53106TIP3 H230218 3.877 6.911 0.814 0.8337 -0.7006 -0.2495 53107TIP3 OH230219 4.841 1.409 2.915 0.4138 -0.2641 -0.2776 53107TIP3 H130220 4.874 1.447 2.833 0.6664 -0.4246 -0.2530 53107TIP3 H230221 4.796 1.329 2.889 1.0005 -0.6228 -0.2060 53108TIP3 OH230222 2.837 4.260 10.571 0.5519 0.0782 0.2416 53108TIP3 H130223 2.759 4.218 10.537 0.3079 1.1271 -0.5586 53108TIP3 H230224 2.880 4.297 10.494 0.2976 2.0050 0.9481 53109TIP3 OH230225 6.874 9.462 13.933 -0.0567 -0.5708 -0.3630 53109TIP3 H130226 6.935 9.453 13.860 0.3320 -2.8040 0.1813 53109TIP3 H230227 6.794 9.419 13.903 0.4592 -2.4979 0.8476 53110TIP3 OH230228 7.653 4.246 1.265 -0.1735 -0.1180 0.2867 53110TIP3 H130229 7.636 4.335 1.296 0.8885 -0.4616 2.0107 53110TIP3 H230230 7.703 4.259 1.184 -2.2470 0.8091 -0.9335 53111TIP3 OH230231 1.380 7.341 2.077 0.3577 -0.5566 0.4918 53111TIP3 H130232 1.312 7.392 2.032 0.7247 -0.8946 -0.4872 53111TIP3 H230233 1.358 7.348 2.170 0.9041 2.1187 0.4853 53112TIP3 OH230234 11.688 0.806 15.139 0.1504 0.3868 0.4301 53112TIP3 H130235 11.776 0.805 15.176 0.9800 0.9947 -1.4175 53112TIP3 H230236 11.646 0.727 15.174 2.2083 -1.1778 -0.4430 53113TIP3 OH230237 1.844 9.702 4.391 0.0180 0.0353 -0.3124 53113TIP3 H130238 1.871 9.793 4.378 -0.5796 0.3878 0.8047 53113TIP3 H230239 1.913 9.663 4.443 -0.0098 0.0134 -0.2913 53114TIP3 OH230240 7.294 4.751 2.159 -0.3327 0.2032 -0.6951 53114TIP3 H130241 7.267 4.840 2.134 -2.0031 -0.6807 -2.3383 53114TIP3 H230242 7.217 4.714 2.201 -0.6129 -1.2656 -2.3601 53115TIP3 OH230243 12.083 7.558 2.763 0.0151 -0.0299 0.4595 53115TIP3 H130244 12.115 7.618 2.696 -1.1889 -0.9108 -0.9500 53115TIP3 H230245 12.095 7.606 2.845 1.5096 1.0777 -0.3569 53116TIP3 OH230246 0.151 7.729 12.722 -0.0963 -0.1370 0.2046 53116TIP3 H130247 0.080 7.702 12.780 -0.2936 0.4280 0.2369 53116TIP3 H230248 0.124 7.815 12.690 0.6065 0.1168 0.2737 53117TIP3 OH230249 8.830 9.193 1.896 0.1446 0.1656 0.3033 53117TIP3 H130250 8.923 9.205 1.914 0.0098 2.6944 -0.3081 53117TIP3 H230251 8.786 9.228 1.973 -0.3780 -2.0611 1.1073 53118TIP3 OH230252 3.591 1.065 11.783 -0.1069 -0.8460 0.2458 53118TIP3 H130253 3.510 1.016 11.769 -0.9535 0.8997 -1.5117 53118TIP3 H230254 3.570 1.127 11.853 -0.0385 -0.9078 0.3216 53119TIP3 OH230255 9.366 4.727 0.101 0.1702 -0.2828 -0.6116 53119TIP3 H130256 9.391 4.642 0.137 -0.8275 -0.3777 -0.0800 53119TIP3 H230257 9.273 4.716 0.078 0.2455 0.4195 -1.2764 53120TIP3 OH230258 4.255 6.495 4.475 -0.0559 0.5695 0.0450 53120TIP3 H130259 4.198 6.472 4.402 -1.9919 0.1100 1.6369 53120TIP3 H230260 4.301 6.414 4.496 -1.1196 0.1246 0.7073 53121TIP3 OH230261 9.681 8.958 13.773 -0.2845 0.1021 -0.0173 53121TIP3 H130262 9.685 9.005 13.689 1.3448 0.5170 0.2647 53121TIP3 H230263 9.626 8.882 13.755 1.0015 -0.4662 -1.8105 53122TIP3 OH230264 11.594 4.980 1.085 -0.0546 0.0683 -0.0421 53122TIP3 H130265 11.519 4.941 1.039 -0.3996 -0.9605 1.3159 53122TIP3 H230266 11.559 5.059 1.126 0.2624 1.0112 -1.5043 53123TIP3 OH230267 2.411 5.929 1.880 0.8990 -0.2890 -0.4504 53123TIP3 H130268 2.361 5.915 1.960 2.0133 -1.9302 0.0127 53123TIP3 H230269 2.500 5.949 1.910 0.5241 3.2728 -1.2368 53124TIP3 OH230270 7.778 0.921 0.535 -0.2856 -0.1300 0.1045 53124TIP3 H130271 7.742 0.948 0.620 0.5070 0.8904 0.1345 53124TIP3 H230272 7.781 1.002 0.484 0.8228 -0.4171 -0.3099 53125TIP3 OH230273 4.101 6.155 13.709 -0.0250 0.5303 0.0965 53125TIP3 H130274 4.164 6.136 13.639 1.1884 2.3183 0.6202 53125TIP3 H230275 4.021 6.109 13.683 1.0165 -0.5357 -1.3963 53126TIP3 OH230276 0.366 5.035 11.126 0.5154 0.3766 0.1565 53126TIP3 H130277 0.457 5.062 11.112 1.3279 -2.1038 0.0757 53126TIP3 H230278 0.362 5.009 11.218 -0.0485 0.2742 0.1071 53127TIP3 OH230279 1.777 11.490 14.641 0.3254 0.4796 -0.1280 53127TIP3 H130280 1.701 11.447 14.680 -0.4135 2.7874 1.1707 53127TIP3 H230281 1.791 11.567 14.696 1.8148 1.6732 -2.0672 53128TIP3 OH230282 11.597 8.590 3.414 -0.2709 0.6113 0.0361 53128TIP3 H130283 11.635 8.504 3.401 1.8582 1.7371 -1.8376 53128TIP3 H230284 11.617 8.612 3.505 0.2710 -0.3218 0.1534 53129TIP3 OH230285 8.694 7.651 13.544 0.3846 -0.1890 0.3976 53129TIP3 H130286 8.653 7.719 13.597 -0.6294 -0.3792 -0.1063 53129TIP3 H230287 8.698 7.575 13.601 -2.9582 -1.1424 -0.4434 53130TIP3 OH230288 1.287 7.017 2.627 0.3817 0.1495 -0.3059 53130TIP3 H130289 1.205 6.975 2.600 0.7082 0.8007 -2.5532 53130TIP3 H230290 1.356 6.964 2.585 1.2610 -1.0887 2.4815 53131TIP3 OH230291 12.039 9.672 2.155 0.0630 -0.5326 0.0215 53131TIP3 H130292 12.056 9.672 2.249 0.7106 0.6132 -0.0692 53131TIP3 H230293 12.117 9.713 2.117 -0.1556 -1.0581 -1.0250 53132TIP3 OH230294 4.113 11.110 1.069 0.4024 0.1449 -0.0857 53132TIP3 H130295 4.049 11.065 1.013 0.6149 1.2715 -1.2662 53132TIP3 H230296 4.196 11.067 1.049 0.3332 -0.0743 0.0806 53133TIP3 OH230297 1.048 2.223 14.553 0.4231 -0.0153 0.2650 53133TIP3 H130298 0.959 2.252 14.574 -0.3226 -0.5527 -1.9236 53133TIP3 H230299 1.103 2.298 14.577 -0.7917 0.9356 0.2230 53134TIP3 OH230300 0.440 11.636 13.275 0.3884 -0.4417 -0.3868 53134TIP3 H130301 0.532 11.608 13.284 0.1859 -0.4766 2.5155 53134TIP3 H230302 0.440 11.728 13.303 -0.5623 -0.7256 0.6346 53135TIP3 OH230303 8.507 4.907 9.647 0.3579 -0.4863 0.3456 53135TIP3 H130304 8.591 4.934 9.684 0.6313 0.2783 -0.7800 53135TIP3 H230305 8.471 4.987 9.609 0.9689 -1.4981 -2.6863 53136TIP3 OH230306 7.702 9.483 11.856 -0.7419 0.0995 -0.1056 53136TIP3 H130307 7.750 9.526 11.785 -0.4231 -0.8789 -0.4942 53136TIP3 H230308 7.616 9.463 11.820 -0.6674 -0.1694 -0.1369 53137TIP3 OH230309 7.354 10.015 9.659 -0.1742 0.3185 -0.0601 53137TIP3 H130310 7.273 10.043 9.703 0.4548 -0.5225 1.7257 53137TIP3 H230311 7.419 10.014 9.729 0.8095 -1.4151 -0.9633 53138TIP3 OH230312 4.152 4.681 3.818 -1.0126 -1.1738 -0.0791 53138TIP3 H130313 4.239 4.719 3.832 -1.0494 -1.2207 0.2812 53138TIP3 H230314 4.102 4.705 3.896 -1.9349 0.5453 -1.1303 53139TIP3 OH230315 0.164 9.752 2.935 -0.2245 0.5188 -0.4610 53139TIP3 H130316 0.168 9.669 2.982 -0.6470 1.8775 2.1576 53139TIP3 H230317 0.115 9.733 2.856 0.4257 -1.8867 -0.3606 53140TIP3 OH230318 11.499 4.320 15.371 -0.1739 0.3787 -0.2087 53140TIP3 H130319 11.533 4.248 15.423 -1.3844 0.4917 0.7741 53140TIP3 H230320 11.441 4.278 15.307 -0.5897 0.4468 0.1224 53141TIP3 OH230321 5.032 2.261 14.298 -0.4584 -0.1786 0.1735 53141TIP3 H130322 4.989 2.287 14.216 -0.1136 1.3558 0.4447 53141TIP3 H230323 4.976 2.298 14.366 -0.5063 -1.0820 0.6290 53142TIP3 OH230324 11.680 8.354 1.788 -0.1872 0.2401 -0.0750 53142TIP3 H130325 11.629 8.273 1.784 -1.5311 1.1051 -1.8910 53142TIP3 H230326 11.676 8.380 1.880 -0.9494 -1.0085 0.2736 53143TIP3 OH230327 10.404 8.969 5.701 -0.3521 0.6600 0.0439 53143TIP3 H130328 10.463 8.970 5.776 4.3788 0.1260 -3.2056 53143TIP3 H230329 10.413 9.056 5.662 -2.3898 0.8123 -0.1688 53144TIP3 OH230330 2.385 9.284 1.110 0.2643 0.3576 0.0433 53144TIP3 H130331 2.432 9.203 1.126 1.4078 1.0253 0.2084 53144TIP3 H230332 2.429 9.349 1.165 -1.2157 0.9105 0.6372 53145TIP3 OH230333 11.251 4.017 1.379 0.2703 0.0952 -0.1897 53145TIP3 H130334 11.229 4.042 1.289 2.2327 0.1987 -0.6719 53145TIP3 H230335 11.267 4.099 1.424 -2.7674 0.2119 0.9137 53146TIP3 OH230336 7.891 11.685 1.532 -0.0132 0.3686 0.1197 53146TIP3 H130337 7.973 11.723 1.563 -0.5331 1.1365 0.5831 53146TIP3 H230338 7.875 11.612 1.592 -0.2431 0.9177 0.7362 53147TIP3 OH230339 0.565 5.939 13.392 -0.5028 0.5126 -0.0613 53147TIP3 H130340 0.472 5.953 13.377 -1.0504 -0.1793 2.3258 53147TIP3 H230341 0.586 5.995 13.467 0.8622 0.2188 -0.2064 53148TIP3 OH230342 0.457 3.580 10.815 -0.3506 -1.1745 -0.2686 53148TIP3 H130343 0.535 3.578 10.871 0.0514 1.6505 -0.6062 53148TIP3 H230344 0.387 3.547 10.871 0.4751 -0.5992 1.1537 53149TIP3 OH230345 0.449 0.754 6.119 -0.4278 0.6411 0.0749 53149TIP3 H130346 0.367 0.759 6.069 -0.8542 1.1399 0.8038 53149TIP3 H230347 0.449 0.834 6.172 -0.9522 -0.7396 2.2935 53150TIP3 OH230348 8.869 6.332 10.445 -0.3722 0.4109 -0.1319 53150TIP3 H130349 8.778 6.349 10.418 -0.1005 -0.2945 -1.6287 53150TIP3 H230350 8.907 6.287 10.370 1.1149 0.3368 0.6429 53151TIP3 OH230351 1.419 4.134 13.218 -0.5655 -0.0502 0.1584 53151TIP3 H130352 1.380 4.113 13.133 -0.1677 1.7284 -0.5049 53151TIP3 H230353 1.513 4.128 13.203 -0.4846 -1.7958 1.0740 53152TIP3 OH230354 8.735 10.634 15.166 -0.2299 -0.0039 0.3078 53152TIP3 H130355 8.801 10.625 15.097 -0.7917 1.1861 -0.4113 53152TIP3 H230356 8.654 10.604 15.124 -0.8376 1.9934 -0.0221 53153TIP3 OH230357 10.682 1.567 0.338 -0.6199 0.1192 0.2963 53153TIP3 H130358 10.605 1.559 0.393 0.9629 -0.8734 2.5292 53153TIP3 H230359 10.730 1.642 0.374 0.2006 -0.2203 -0.0606 53154TIP3 OH230360 1.882 3.499 13.780 0.2366 -0.1135 0.2020 53154TIP3 H130361 1.932 3.569 13.738 -1.3475 0.9489 0.0331 53154TIP3 H230362 1.854 3.443 13.708 -0.0096 0.0795 0.1475 53155TIP3 OH230363 6.089 4.100 5.830 -0.6682 0.0736 -0.6486 53155TIP3 H130364 6.005 4.083 5.873 -0.3441 0.0379 -0.0233 53155TIP3 H230365 6.102 4.024 5.773 0.1938 -1.2720 1.2443 53156TIP3 OH230366 4.891 3.235 5.650 0.0056 0.1399 0.2023 53156TIP3 H130367 4.845 3.201 5.727 0.7808 0.0554 0.6356 53156TIP3 H230368 4.888 3.330 5.661 1.5193 0.1070 1.2027 53157TIP3 OH230369 4.934 0.064 4.382 0.2759 -1.1609 0.1954 53157TIP3 H130370 4.969 0.006 4.314 0.6033 0.5962 -1.2251 53157TIP3 H230371 4.997 0.136 4.385 -2.4885 1.5878 -1.6882 53158TIP3 OH230372 2.613 7.472 1.545 -0.0227 -0.5474 0.2239 53158TIP3 H130373 2.530 7.511 1.519 -0.1481 -1.5289 -0.9455 53158TIP3 H230374 2.642 7.424 1.468 2.7615 1.5682 -0.1896 53159TIP3 OH230375 3.315 7.828 13.983 0.2757 0.0681 -0.3483 53159TIP3 H130376 3.333 7.748 14.033 -2.3692 -0.0922 0.5389 53159TIP3 H230377 3.289 7.798 13.897 2.1345 0.1937 -0.9934 53160TIP3 OH230378 4.535 10.345 2.978 -0.2854 0.1298 0.2834 53160TIP3 H130379 4.606 10.347 3.042 -0.6599 -0.0651 0.7115 53160TIP3 H230380 4.576 10.369 2.895 0.5408 -1.1930 0.2754 53161TIP3 OH230381 10.330 0.023 4.187 -0.1050 0.2688 -0.2756 53161TIP3 H130382 10.411 0.074 4.198 0.3881 -0.7856 1.6937 53161TIP3 H230383 10.358 12.056 4.202 -0.9097 -0.7027 -3.8374 53162TIP3 OH230384 9.026 10.573 11.609 -0.0778 0.1220 -0.4912 53162TIP3 H130385 9.102 10.559 11.552 -0.3720 0.5355 -0.9919 53162TIP3 H230386 9.063 10.584 11.697 0.3835 -0.4639 -0.6088 53163TIP3 OH230387 2.958 2.018 3.259 0.6286 -0.4731 0.1668 53163TIP3 H130388 2.879 2.020 3.313 0.8057 -1.1127 0.4572 53163TIP3 H230389 3.028 2.046 3.318 0.4782 1.1680 -0.3753 53164TIP3 OH230390 3.715 6.775 4.881 -0.1368 -0.0015 -0.3420 53164TIP3 H130391 3.672 6.842 4.828 -0.1531 -1.2676 -1.9839 53164TIP3 H230392 3.791 6.748 4.830 -0.0111 -1.0990 0.3776 53165TIP3 OH230393 6.968 4.418 11.887 0.1963 -0.1271 -0.0506 53165TIP3 H130394 6.918 4.413 11.805 1.5329 0.6421 -0.9585 53165TIP3 H230395 6.978 4.327 11.915 1.6455 -0.6347 -1.9951 53166TIP3 OH230396 10.842 5.145 10.275 -0.0594 0.1315 0.2462 53166TIP3 H130397 10.779 5.212 10.300 1.9731 1.3317 2.4228 53166TIP3 H230398 10.874 5.173 10.189 -1.2105 0.4127 -0.1118 53167TIP3 OH230399 12.089 9.814 5.017 -0.0922 0.6276 0.3537 53167TIP3 H130400 0.035 9.793 5.079 -0.8139 0.6415 1.1898 53167TIP3 H230401 12.122 9.888 4.966 1.0231 -0.1941 -0.1577 53168TIP3 OH230402 11.654 0.795 11.231 -0.6707 0.0953 0.4817 53168TIP3 H130403 11.638 0.756 11.145 -2.2431 -1.4175 1.3790 53168TIP3 H230404 11.719 0.738 11.271 -3.4284 -2.2880 2.0383 53169TIP3 OH230405 6.184 10.046 11.034 -0.1052 0.0110 -0.3315 53169TIP3 H130406 6.189 10.074 11.126 0.4334 -1.4326 0.1146 53169TIP3 H230407 6.124 9.972 11.035 0.0981 -0.1744 -1.1073 53170TIP3 OH230408 8.775 7.083 10.158 -0.2781 0.5640 0.2964 53170TIP3 H130409 8.709 7.126 10.212 -0.4731 -0.4987 0.9271 53170TIP3 H230410 8.731 7.068 10.074 -1.2373 -1.0784 1.0406 53171TIP3 OH230411 2.826 6.132 13.057 -0.0269 -0.2271 0.0644 53171TIP3 H130412 2.854 6.221 13.034 -0.0915 -0.0681 0.6016 53171TIP3 H230413 2.731 6.137 13.062 0.0224 -0.0910 1.0448 53172TIP3 OH230414 5.290 11.946 5.160 0.7158 -0.2984 0.2604 53172TIP3 H130415 5.342 11.962 5.082 -0.4072 3.0401 0.0129 53172TIP3 H230416 5.287 11.851 5.169 2.0488 -0.7504 -2.9338 53173TIP3 OH230417 0.142 0.562 12.132 -0.1535 0.0740 0.3451 53173TIP3 H130418 0.193 0.597 12.205 -1.6354 0.2525 1.3287 53173TIP3 H230419 0.118 0.474 12.160 1.0145 -0.6633 -0.8418 53174TIP3 OH230420 11.859 8.026 0.870 -0.0391 -0.0643 -0.7758 53174TIP3 H130421 11.838 7.976 0.948 2.2248 1.6642 1.0763 53174TIP3 H230422 11.791 8.094 0.866 -1.0529 -1.0808 -1.2539 53175TIP3 OH230423 3.050 9.586 3.486 0.2407 -0.0581 0.0929 53175TIP3 H130424 3.117 9.536 3.534 -0.1939 -1.5867 -0.8243 53175TIP3 H230425 2.998 9.627 3.555 1.9441 0.9595 0.8313 53176TIP3 OH230426 3.293 1.245 13.815 -0.5042 -0.1758 -0.1710 53176TIP3 H130427 3.375 1.211 13.851 -0.1773 0.2316 -0.5326 53176TIP3 H230428 3.254 1.170 13.770 -0.2707 -0.3348 -0.1090 53177TIP3 OH230429 11.582 1.173 4.564 0.0329 0.0635 0.0636 53177TIP3 H130430 11.606 1.179 4.471 -1.0371 -2.7754 -0.5023 53177TIP3 H230431 11.666 1.174 4.610 0.6339 0.6805 -0.9931 53178TIP3 OH230432 6.631 10.851 0.856 0.0955 0.1515 -0.4654 53178TIP3 H130433 6.569 10.806 0.798 -1.2988 -1.5673 2.1511 53178TIP3 H230434 6.704 10.789 0.864 0.2394 0.3397 -0.3268 53179TIP3 OH230435 6.636 11.587 2.106 -0.7053 0.2043 -0.0423 53179TIP3 H130436 6.627 11.611 2.198 0.2777 -0.0073 0.1201 53179TIP3 H230437 6.547 11.592 2.071 -1.1622 -0.1647 1.0255 53180TIP3 OH230438 4.351 11.960 9.887 -0.4078 -0.3318 0.8711 53180TIP3 H130439 4.320 11.901 9.819 -0.1813 0.6225 -0.0872 53180TIP3 H230440 4.347 11.908 9.968 0.3313 -1.8386 -0.0063 53181TIP3 OH230441 6.158 10.821 2.132 -0.8224 -0.4542 -0.2768 53181TIP3 H130442 6.232 10.776 2.173 -0.6348 0.9237 0.9651 53181TIP3 H230443 6.189 10.910 2.118 -1.5069 -0.4291 -1.8410 53182TIP3 OH230444 8.437 6.543 12.437 0.0257 -0.1054 0.4731 53182TIP3 H130445 8.524 6.565 12.471 0.3034 1.7530 -1.2249 53182TIP3 H230446 8.455 6.507 12.350 -0.8707 -0.5767 0.4758 53183TIP3 OH230447 5.109 0.074 12.346 0.0512 -0.4369 -0.1201 53183TIP3 H130448 5.180 0.012 12.361 1.3677 0.8838 -0.6793 53183TIP3 H230449 5.132 0.119 12.265 -0.8160 0.8465 0.3006 53184TIP3 OH230450 11.252 5.718 4.856 -0.1338 0.0431 -0.2687 53184TIP3 H130451 11.339 5.730 4.819 -0.5141 1.9920 -0.6614 53184TIP3 H230452 11.210 5.654 4.799 0.5487 0.2308 -1.0002 53185TIP3 OH230453 0.010 2.010 9.918 0.4380 -0.4257 -0.3703 53185TIP3 H130454 0.047 2.085 9.964 0.5907 -0.4042 -0.5260 53185TIP3 H230455 12.049 1.996 9.960 -0.1852 0.6621 -1.2003 53186TIP3 OH230456 1.452 6.785 6.080 0.2423 -0.2729 -0.3384 53186TIP3 H130457 1.368 6.827 6.101 0.1381 -0.9885 0.7385 53186TIP3 H230458 1.517 6.837 6.127 0.0610 -1.5668 1.4396 53187TIP3 OH230459 7.344 9.717 0.420 -0.5197 0.2880 -0.3575 53187TIP3 H130460 7.403 9.730 0.494 -0.5338 -1.0287 -0.1014 53187TIP3 H230461 7.401 9.691 0.348 -0.8437 -2.5685 0.2877 53188TIP3 OH230462 6.383 9.241 13.017 -1.0081 -0.3741 0.5105 53188TIP3 H130463 6.311 9.178 13.018 -2.9154 1.6792 0.1685 53188TIP3 H230464 6.359 9.304 12.950 1.1401 0.4240 0.4027 53189TIP3 OH230465 0.626 10.429 3.864 0.3138 -0.0557 -0.0635 53189TIP3 H130466 0.587 10.362 3.919 -0.2885 0.1809 -0.1964 53189TIP3 H230467 0.717 10.436 3.896 0.3977 -0.9578 -0.0887 53190TIP3 OH230468 1.300 11.475 4.080 -0.3812 -0.5707 -0.3963 53190TIP3 H130469 1.252 11.459 3.999 -0.6685 -2.8367 0.1601 53190TIP3 H230470 1.249 11.541 4.126 -0.9604 -0.2765 -1.4253 53191TIP3 OH230471 1.173 2.024 14.776 0.6681 -0.9781 0.6312 53191TIP3 H130472 1.247 1.964 14.780 1.2756 -0.2821 0.0225 53191TIP3 H230473 1.141 2.017 14.687 0.0512 -1.2100 0.8672 53192TIP3 OH230474 5.679 9.614 5.772 0.3469 0.2763 -0.0944 53192TIP3 H130475 5.681 9.595 5.865 0.4042 1.5026 0.1741 53192TIP3 H230476 5.718 9.701 5.764 0.1451 0.2856 -1.2362 53193TIP3 OH230477 0.077 10.026 2.928 -0.3599 -0.1501 -0.3943 53193TIP3 H130478 0.102 9.934 2.938 -0.9442 -0.3381 -0.6272 53193TIP3 H230479 0.097 10.066 3.013 -1.0090 -0.7104 0.0265 53194TIP3 OH230480 1.386 6.997 1.165 -0.0170 0.0114 -0.0242 53194TIP3 H130481 1.341 6.912 1.166 0.1700 -0.1080 -0.8088 53194TIP3 H230482 1.359 7.036 1.082 -0.6127 1.0032 0.6293 53195TIP3 OH230483 7.541 10.770 0.437 -0.0054 -0.4006 0.1791 53195TIP3 H130484 7.460 10.763 0.487 0.4007 -4.6302 0.5467 53195TIP3 H230485 7.609 10.776 0.503 0.1986 2.4592 -0.1328 53196TIP3 OH230486 1.412 4.399 15.287 0.0829 -0.1695 0.1981 53196TIP3 H130487 1.476 4.467 15.310 -0.6100 -0.1430 2.1775 53196TIP3 H230488 1.373 4.373 15.370 -1.1486 -1.5427 -0.7610 53197TIP3 OH230489 2.210 8.187 11.216 0.3829 -1.0630 -0.3990 53197TIP3 H130490 2.197 8.093 11.228 0.5102 -0.8677 1.4168 53197TIP3 H230491 2.235 8.195 11.124 1.1254 -2.8790 -0.4015 53198TIP3 OH230492 10.975 8.404 5.474 -0.1017 -0.9497 -0.3380 53198TIP3 H130493 10.920 8.444 5.541 -0.8032 -1.4657 -0.5914 53198TIP3 H230494 11.005 8.478 5.421 2.6669 -0.1811 2.0392 53199TIP3 OH230495 0.841 0.610 4.264 0.2193 -0.4234 -0.3256 53199TIP3 H130496 0.892 0.529 4.261 -0.2810 -0.7283 -1.1067 53199TIP3 H230497 0.905 0.679 4.252 0.5524 -0.7599 -0.5202 53200TIP3 OH230498 2.273 11.024 6.111 0.0884 0.0329 -0.0836 53200TIP3 H130499 2.354 11.075 6.116 1.9908 -2.5253 -2.2399 53200TIP3 H230500 2.240 11.039 6.023 -1.1949 0.1240 0.3828 53201TIP3 OH230501 1.250 8.458 0.021 0.6254 0.4641 -0.4012 53201TIP3 H130502 1.219 8.496 0.103 1.8579 3.0859 -1.0559 53201TIP3 H230503 1.326 8.406 0.046 0.4615 0.5141 0.2207 53202TIP3 OH230504 3.465 6.405 12.233 -0.5440 -0.1380 -0.9018 53202TIP3 H130505 3.487 6.327 12.182 1.0087 0.2064 -0.8080 53202TIP3 H230506 3.506 6.477 12.186 -0.7988 0.4525 -0.2475 53203TIP3 OH230507 1.487 6.321 9.876 -0.0284 0.1815 0.0633 53203TIP3 H130508 1.475 6.416 9.871 1.0027 0.2880 -0.7292 53203TIP3 H230509 1.577 6.309 9.905 0.1175 -0.5495 -0.6478 53204TIP3 OH230510 5.363 8.757 15.285 -0.2123 -0.0004 0.3937 53204TIP3 H130511 5.310 8.748 15.206 -1.3382 1.9414 0.8614 53204TIP3 H230512 5.310 8.810 15.344 1.6213 0.6995 1.5062 53205TIP3 OH230513 4.844 4.375 9.751 0.2128 -0.7916 0.9988 53205TIP3 H130514 4.916 4.420 9.707 -0.1163 0.2229 1.4561 53205TIP3 H230515 4.887 4.307 9.803 0.8540 -0.2383 1.2250 53206TIP3 OH230516 11.516 2.941 1.948 0.2321 -0.4889 -0.5607 53206TIP3 H130517 11.451 2.871 1.937 -1.2488 1.0323 -1.9892 53206TIP3 H230518 11.471 3.009 1.997 1.1180 0.1212 -0.5620 53207TIP3 OH230519 6.202 0.615 14.014 0.9249 0.2309 0.6314 53207TIP3 H130520 6.219 0.521 14.028 0.1532 0.0097 0.1431 53207TIP3 H230521 6.155 0.642 14.093 2.2114 0.5076 1.3285 53208TIP3 OH230522 4.837 6.125 9.720 -0.3373 0.1590 -0.3375 53208TIP3 H130523 4.784 6.100 9.796 -0.6675 -1.6718 -1.1007 53208TIP3 H230524 4.889 6.199 9.750 0.4573 -1.2581 2.0912 53209TIP3 OH230525 0.803 7.272 3.416 -0.1715 -0.0538 -0.5181 53209TIP3 H130526 0.733 7.271 3.351 -1.2311 -5.2607 0.2525 53209TIP3 H230527 0.876 7.227 3.374 1.3582 1.7235 0.0685 53210TIP3 OH230528 6.899 9.787 12.005 0.0611 0.0835 0.1666 53210TIP3 H130529 6.888 9.760 12.096 0.3039 1.1662 0.5345 53210TIP3 H230530 6.826 9.847 11.989 -0.4256 -0.6912 -0.6030 53211TIP3 OH230531 6.082 6.436 14.256 0.4072 -0.0330 -0.5996 53211TIP3 H130532 6.130 6.480 14.186 0.5194 -0.8436 -1.0413 53211TIP3 H230533 5.991 6.438 14.228 0.4584 -0.4006 -0.7927 53212TIP3 OH230534 7.610 4.215 13.968 0.2972 -0.1257 -0.4737 53212TIP3 H130535 7.668 4.155 13.921 0.7202 -1.6362 1.8093 53212TIP3 H230536 7.650 4.225 14.054 -2.5268 -0.8903 1.0804 53213TIP3 OH230537 9.636 5.308 15.190 -0.1403 -0.3593 0.7973 53213TIP3 H130538 9.625 5.402 15.175 1.7150 -0.3966 -1.1983 53213TIP3 H230539 9.729 5.298 15.212 -0.5955 -1.6197 2.3779 53214TIP3 OH230540 7.623 2.402 12.086 0.5380 0.9876 0.2079 53214TIP3 H130541 7.714 2.432 12.078 0.5870 0.7307 -0.2248 53214TIP3 H230542 7.624 2.345 12.163 1.1433 -0.4485 -0.8263 53215TIP3 OH230543 7.618 10.670 1.415 0.7271 -0.0420 -0.1292 53215TIP3 H130544 7.635 10.747 1.469 -0.1288 -1.2524 2.0081 53215TIP3 H230545 7.523 10.664 1.411 0.7405 -1.8323 1.1386 53216TIP3 OH230546 9.109 9.749 1.019 -0.4244 -0.7889 0.0579 53216TIP3 H130547 9.104 9.825 0.961 2.1116 -0.7056 -0.1781 53216TIP3 H230548 9.086 9.782 1.105 -0.5064 -0.0188 -0.2526 53217TIP3 OH230549 1.418 6.817 0.160 -0.1604 -0.2047 -0.1889 53217TIP3 H130550 1.331 6.855 0.151 0.2106 0.6988 -0.1164 53217TIP3 H230551 1.444 6.839 0.250 0.1381 -0.4733 -0.2085 53218TIP3 OH230552 7.564 3.264 13.437 0.6066 0.0638 0.1135 53218TIP3 H130553 7.531 3.313 13.361 -2.8345 -1.8852 0.1081 53218TIP3 H230554 7.605 3.330 13.492 -0.8996 2.3843 -1.3463 53219TIP3 OH230555 4.401 9.219 5.498 -0.7087 0.0753 -0.7111 53219TIP3 H130556 4.350 9.242 5.576 -1.3242 0.6723 -1.2663 53219TIP3 H230557 4.453 9.297 5.480 -0.3085 -0.1882 -0.6903 53220TIP3 OH230558 8.276 8.322 12.603 -0.2123 0.5013 -0.1649 53220TIP3 H130559 8.201 8.377 12.622 -0.1123 0.1803 1.2728 53220TIP3 H230560 8.273 8.309 12.508 -2.2400 0.1080 -0.0914 53221TIP3 OH230561 11.773 3.804 9.661 0.0437 0.1323 0.1693 53221TIP3 H130562 11.724 3.784 9.741 0.6481 -1.0429 0.2717 53221TIP3 H230563 11.822 3.883 9.682 0.2263 -0.1912 0.9785 53222TIP3 OH230564 2.947 8.440 14.421 0.5189 0.0926 -0.0057 53222TIP3 H130565 2.926 8.477 14.335 -0.4577 1.1825 0.6743 53222TIP3 H230566 2.874 8.465 14.477 -0.1074 -2.6972 0.5972 53223TIP3 OH230567 0.894 8.302 11.219 0.5242 0.2493 -0.3746 53223TIP3 H130568 0.840 8.363 11.169 -0.0902 1.8608 2.0749 53223TIP3 H230569 0.976 8.296 11.169 0.1187 2.1051 -1.3495 53224TIP3 OH230570 4.786 5.453 14.481 0.0299 0.2362 0.0228 53224TIP3 H130571 4.749 5.541 14.488 1.0567 0.6929 -0.0522 53224TIP3 H230572 4.825 5.451 14.393 0.9454 0.0914 0.4207 53225TIP3 OH230573 5.783 0.334 13.052 0.3182 0.1450 0.5556 53225TIP3 H130574 5.696 0.305 13.024 0.4497 -0.4863 0.7867 53225TIP3 H230575 5.830 0.350 12.971 0.1449 0.0075 0.4269 53226TIP3 OH230576 6.103 9.629 0.295 0.1675 0.3461 -0.3957 53226TIP3 H130577 6.106 9.626 0.200 -1.9187 -2.2574 -0.5056 53226TIP3 H230578 6.010 9.616 0.317 0.7184 -0.1642 2.0005 53227TIP3 OH230579 10.133 3.666 3.461 0.7746 0.5074 -0.0559 53227TIP3 H130580 10.116 3.614 3.383 1.8838 0.4211 -0.2570 53227TIP3 H230581 10.047 3.682 3.498 0.2785 0.0210 -0.9551 53228TIP3 OH230582 9.414 3.993 13.827 -0.4095 0.2599 0.4007 53228TIP3 H130583 9.435 4.086 13.836 -2.1060 0.7367 -0.1219 53228TIP3 H230584 9.336 3.992 13.771 0.8516 -1.6044 -1.5033 53229TIP3 OH230585 0.846 2.384 11.846 -0.6474 -0.7789 0.1228 53229TIP3 H130586 0.871 2.466 11.889 3.2729 -0.9818 -1.3684 53229TIP3 H230587 0.813 2.410 11.760 -0.8517 -0.7434 0.2098 53230TIP3 OH230588 2.595 2.939 14.281 0.4383 0.2268 -0.1368 53230TIP3 H130589 2.633 3.020 14.245 0.4458 0.1559 -0.2892 53230TIP3 H230590 2.501 2.957 14.285 0.4601 0.3143 0.0146 53231TIP3 OH230591 11.709 12.082 3.799 0.3876 0.3399 -0.9020 53231TIP3 H130592 11.616 12.061 3.789 0.3019 0.6001 -0.6631 53231TIP3 H230593 11.748 12.057 3.715 0.0923 0.2975 -1.0309 53232TIP3 OH230594 7.554 6.870 11.961 -0.1900 -0.1325 0.0092 53232TIP3 H130595 7.466 6.905 11.976 0.3727 2.3159 -1.7174 53232TIP3 H230596 7.540 6.794 11.904 -1.2102 -0.1979 0.3194 53233TIP3 OH230597 2.174 3.388 12.017 0.7119 -0.3069 -0.0570 53233TIP3 H130598 2.149 3.476 11.987 0.9599 -0.6027 -1.1861 53233TIP3 H230599 2.216 3.348 11.941 0.7010 -1.3691 0.4765 53234TIP3 OH230600 6.886 4.978 2.305 0.1710 -0.3043 0.1123 53234TIP3 H130601 6.821 5.017 2.363 0.4642 -3.3104 2.8066 53234TIP3 H230602 6.839 4.908 2.260 0.0464 1.7567 -3.2551 53235TIP3 OH230603 10.970 7.823 0.512 0.0985 -0.1858 0.2833 53235TIP3 H130604 10.912 7.813 0.437 1.8483 -0.3699 -1.1311 53235TIP3 H230605 10.917 7.866 0.579 -1.9545 -1.3812 -0.4979 53236TIP3 OH230606 8.169 2.358 0.715 -0.1984 0.2877 -0.0195 53236TIP3 H130607 8.201 2.269 0.702 0.5287 0.5939 -0.3732 53236TIP3 H230608 8.153 2.390 0.626 0.9223 1.0030 0.0285 53237TIP3 OH230609 6.096 11.202 4.831 0.6428 0.1918 0.0909 53237TIP3 H130610 6.173 11.147 4.844 0.7344 -0.1800 -1.6953 53237TIP3 H230611 6.127 11.274 4.776 0.0876 0.9889 0.7989 53238TIP3 OH230612 6.280 0.301 14.637 0.0721 0.3897 0.2178 53238TIP3 H130613 6.364 0.260 14.618 1.0308 1.7437 1.2988 53238TIP3 H230614 6.266 0.362 14.565 -0.9560 -1.1909 -0.9643 53239TIP3 OH230615 9.862 11.560 5.697 0.2122 -0.2800 -0.3072 53239TIP3 H130616 9.863 11.595 5.786 1.4277 0.5387 -0.6102 53239TIP3 H230617 9.771 11.537 5.681 -0.0861 -0.1150 1.0212 53240TIP3 OH230618 10.039 3.244 3.906 -0.0444 0.0020 -0.2589 53240TIP3 H130619 9.960 3.297 3.894 -0.2576 0.1165 1.4937 53240TIP3 H230620 10.054 3.242 4.000 1.5519 -0.7686 -0.4825 53241TIP3 OH230621 4.707 3.942 14.440 -0.1104 0.3046 0.1742 53241TIP3 H130622 4.620 3.980 14.449 -0.6280 -0.3423 -1.6692 53241TIP3 H230623 4.736 3.928 14.530 -2.0007 0.3123 0.8315 53242TIP3 OH230624 0.565 8.620 11.371 0.3230 0.2673 -0.2621 53242TIP3 H130625 0.480 8.575 11.374 0.5474 -0.0772 1.3700 53242TIP3 H230626 0.595 8.622 11.461 0.9350 2.5669 -0.4348 53243TIP3 OH230627 5.693 9.554 6.043 0.3841 -0.5032 0.5509 53243TIP3 H130628 5.649 9.488 6.097 1.6635 0.3857 2.8327 53243TIP3 H230629 5.702 9.630 6.101 -1.1871 1.8450 -2.0064 53244TIP3 OH230630 11.523 9.220 0.862 -0.2211 0.0066 0.1580 53244TIP3 H130631 11.534 9.126 0.855 0.5343 0.1020 -0.0087 53244TIP3 H230632 11.526 9.238 0.956 -0.5818 -0.1536 0.2023 53245TIP3 OH230633 10.386 7.547 13.965 0.3857 -0.8287 0.3553 53245TIP3 H130634 10.329 7.613 13.928 0.8267 -0.5700 0.1298 53245TIP3 H230635 10.464 7.595 13.993 1.0113 -1.3469 -0.4599 53246TIP3 OH230636 1.105 4.225 4.925 0.1334 0.9099 0.8741 53246TIP3 H130637 1.108 4.147 4.980 1.4108 -0.4413 -0.9748 53246TIP3 H230638 1.021 4.265 4.945 -2.3220 -2.9283 -0.6314 53247TIP3 OH230639 2.145 7.781 12.270 -0.4433 0.1792 0.6559 53247TIP3 H130640 2.174 7.691 12.284 -0.6213 -0.0285 -0.2266 53247TIP3 H230641 2.098 7.778 12.187 0.2052 1.2263 0.2279 53248TIP3 OH230642 6.356 4.921 11.820 0.9833 0.8570 0.2843 53248TIP3 H130643 6.439 4.883 11.792 -0.2627 -2.3649 0.5711 53248TIP3 H230644 6.323 4.967 11.743 1.3488 -0.9883 -1.0283 53249TIP3 OH230645 7.449 10.270 4.377 -0.0945 -0.3475 0.8367 53249TIP3 H130646 7.383 10.205 4.401 1.1026 -0.3981 4.7901 53249TIP3 H230647 7.530 10.220 4.367 0.1518 0.1418 0.3118 53250TIP3 OH230648 1.581 11.197 9.834 -0.0763 -0.6932 0.4565 53250TIP3 H130649 1.528 11.247 9.897 -0.4324 1.6188 -1.5114 53250TIP3 H230650 1.556 11.106 9.849 -2.6981 0.0827 1.3735 53251TIP3 OH230651 5.342 9.745 0.516 0.2493 -0.2908 -0.2537 53251TIP3 H130652 5.340 9.783 0.429 -0.4822 -0.4591 -0.3147 53251TIP3 H230653 5.336 9.650 0.502 -2.6820 -0.2587 0.0189 53252TIP3 OH230654 6.933 11.405 1.257 -0.2626 -0.0513 0.0172 53252TIP3 H130655 6.883 11.323 1.257 0.4184 -0.4720 0.4819 53252TIP3 H230656 6.871 11.471 1.287 -0.5774 -0.5479 0.4664 53253TIP3 OH230657 10.542 11.168 9.519 0.3517 -0.2067 -0.2666 53253TIP3 H130658 10.614 11.153 9.458 0.3461 -0.5481 -0.1904 53253TIP3 H230659 10.464 11.136 9.474 0.4480 -1.1348 0.1917 53254TIP3 OH230660 0.186 1.902 10.486 0.5746 -0.6151 -0.0092 53254TIP3 H130661 0.193 1.994 10.461 1.0792 -0.5353 0.4120 53254TIP3 H230662 0.101 1.894 10.528 0.2616 -0.4772 -0.6068 53255TIP3 OH230663 2.567 3.775 13.248 -0.1209 -0.1577 0.5794 53255TIP3 H130664 2.569 3.846 13.184 -1.2260 0.1722 0.8885 53255TIP3 H230665 2.614 3.703 13.206 0.0712 0.4027 -0.1734 53256TIP3 OH230666 1.966 3.026 2.347 0.8995 -0.3411 0.0092 53256TIP3 H130667 2.052 3.065 2.357 1.1106 0.2056 -2.9208 53256TIP3 H230668 1.982 2.931 2.352 1.5208 -0.2151 0.4305 53257TIP3 OH230669 7.144 0.094 1.135 -0.4424 -0.5232 -0.0068 53257TIP3 H130670 7.066 0.124 1.089 0.5947 1.6371 -0.5003 53257TIP3 H230671 7.140 0.137 1.220 1.4138 1.7986 -0.9744 53258TIP3 OH230672 3.317 11.233 1.985 0.7477 0.6233 0.1890 53258TIP3 H130673 3.382 11.172 1.948 -0.4515 -0.4805 -0.1887 53258TIP3 H230674 3.238 11.180 1.994 -0.7251 2.4206 -1.3026 53259TIP3 OH230675 2.779 1.763 15.277 -0.1263 0.0672 0.1433 53259TIP3 H130676 2.849 1.817 15.315 -0.8328 1.2351 -0.1741 53259TIP3 H230677 2.823 1.711 15.210 0.3306 1.2797 -0.5227 53260TIP3 OH230678 1.754 10.542 13.240 -0.1881 -0.6444 0.3533 53260TIP3 H130679 1.668 10.577 13.263 0.2174 0.8575 -0.2880 53260TIP3 H230680 1.755 10.540 13.145 0.1719 -1.4809 0.3673 53261TIP3 OH230681 8.549 6.939 10.292 0.1687 -0.2440 -0.2440 53261TIP3 H130682 8.517 6.878 10.225 -1.9592 0.3806 0.1320 53261TIP3 H230683 8.545 7.025 10.250 -2.4480 0.3465 0.9485 53262TIP3 OH230684 8.744 2.976 0.256 -0.1536 -0.3076 0.5313 53262TIP3 H130685 8.816 3.005 0.199 0.2206 -0.4934 0.9033 53262TIP3 H230686 8.664 3.000 0.208 0.1418 -1.5915 -0.6437 53263TIP3 OH230687 8.637 8.041 14.710 0.0755 -0.0952 0.6017 53263TIP3 H130688 8.545 8.038 14.736 -1.3437 -0.5201 -3.7203 53263TIP3 H230689 8.648 7.968 14.650 3.2406 0.0578 0.8187 53264TIP3 OH230690 5.372 3.154 0.082 0.1533 -0.2518 -0.5113 53264TIP3 H130691 5.323 3.074 0.101 -0.0306 -0.2883 -1.1058 53264TIP3 H230692 5.374 3.158 15.447 -3.1832 2.4540 -0.6578 53265TIP3 OH230693 3.175 1.676 3.751 -0.3589 -0.1212 -0.1051 53265TIP3 H130694 3.192 1.593 3.705 1.8157 -0.5488 1.3575 53265TIP3 H230695 3.097 1.658 3.804 -0.4579 -0.9218 -0.4994 53266TIP3 OH230696 3.678 5.974 8.056 -0.0691 -0.2443 0.1754 53266TIP3 H130697 3.732 5.922 7.997 -1.2753 -1.6618 0.2463 53266TIP3 H230698 3.589 5.965 8.021 -0.6777 -0.3672 1.6846 53267TIP3 OH230699 3.787 4.275 4.237 -0.0301 0.0489 -0.0010 53267TIP3 H130700 3.766 4.251 4.327 1.4257 2.1060 0.9604 53267TIP3 H230701 3.854 4.212 4.211 -1.2683 -1.2827 -0.1174 53268TIP3 OH230702 6.717 12.110 0.069 -0.2918 -0.4173 -0.0053 53268TIP3 H130703 6.693 12.077 0.156 -0.9323 1.1558 0.4407 53268TIP3 H230704 6.701 0.080 0.073 2.9396 0.3005 -0.7055 53269TIP3 OH230705 3.161 11.592 6.271 0.4454 -0.4106 0.4090 53269TIP3 H130706 3.109 11.650 6.327 -1.5041 -0.5602 -1.1674 53269TIP3 H230707 3.191 11.523 6.331 0.3729 0.6491 1.7224 53270TIP3 OH230708 0.186 6.482 3.886 0.2654 -0.2413 0.5212 53270TIP3 H130709 0.169 6.573 3.910 -1.4444 0.6109 -3.2538 53270TIP3 H230710 0.280 6.471 3.901 0.3884 1.8627 1.7602 53271TIP3 OH230711 5.443 1.292 9.847 0.1388 -0.2206 -0.0609 53271TIP3 H130712 5.401 1.229 9.787 -0.1652 0.5660 -0.7058 53271TIP3 H230713 5.406 1.376 9.821 -0.0495 0.1381 1.3021 53272TIP3 OH230714 10.648 6.301 4.454 -0.0109 -0.0438 0.8292 53272TIP3 H130715 10.557 6.311 4.428 -0.4476 -0.7962 1.9889 53272TIP3 H230716 10.646 6.240 4.528 1.3280 0.7106 1.5434 53273TIP3 OH230717 1.492 2.511 11.707 -0.3843 -0.6337 -0.6349 53273TIP3 H130718 1.423 2.495 11.644 -1.0106 1.2167 -0.4873 53273TIP3 H230719 1.465 2.464 11.786 -1.2756 -0.2644 -0.7122 53274TIP3 OH230720 4.560 11.348 1.496 0.0173 0.2814 -0.5059 53274TIP3 H130721 4.527 11.417 1.553 0.9846 0.1443 0.2437 53274TIP3 H230722 4.557 11.269 1.550 0.1685 -0.0044 -0.9142 53275TIP3 OH230723 5.492 10.794 5.901 0.1206 0.0426 0.3313 53275TIP3 H130724 5.489 10.871 5.957 -0.5082 0.9690 -0.9043 53275TIP3 H230725 5.573 10.803 5.852 0.0847 -0.1195 0.2410 53276TIP3 OH230726 8.352 2.274 14.326 -0.0745 0.0024 0.1289 53276TIP3 H130727 8.281 2.303 14.269 -0.4568 0.1777 0.6859 53276TIP3 H230728 8.327 2.185 14.352 0.6575 -0.5231 -0.8645 53277TIP3 OH230729 8.120 4.384 0.472 -0.4870 -0.1714 0.1971 53277TIP3 H130730 8.214 4.379 0.491 -0.4298 -0.4811 -0.1577 53277TIP3 H230731 8.106 4.321 0.402 -0.7228 0.8393 -0.6993 53278TIP3 OH230732 9.482 4.167 14.210 -0.5466 -0.0299 0.3342 53278TIP3 H130733 9.443 4.085 14.181 0.2704 -0.2965 -0.0615 53278TIP3 H230734 9.413 4.211 14.260 -1.2659 -0.5676 -0.1664 53279TIP3 OH230735 0.023 10.556 5.157 -0.1345 -0.2983 -0.3551 53279TIP3 H130736 0.043 10.466 5.184 -0.2937 0.2718 1.7626 53279TIP3 H230737 0.089 10.576 5.091 0.3273 -1.7160 -0.3682 53280TIP3 OH230738 9.511 2.154 14.855 -0.1131 0.3086 -0.4649 53280TIP3 H130739 9.461 2.234 14.838 0.4563 1.1959 1.6339 53280TIP3 H230740 9.597 2.170 14.816 0.1674 0.9793 0.3913 53281TIP3 OH230741 11.953 11.551 3.422 0.3120 -0.4022 -0.4939 53281TIP3 H130742 11.953 11.462 3.459 2.2074 0.0719 0.7581 53281TIP3 H230743 12.041 11.562 3.386 -0.8362 -0.0876 -3.4980 53282TIP3 OH230744 3.895 8.674 12.241 -0.2133 -0.2836 0.4869 53282TIP3 H130745 3.901 8.727 12.320 -1.0925 -0.6606 0.8190 53282TIP3 H230746 3.939 8.592 12.263 0.6321 0.0723 0.1655 53283TIP3 OH230747 1.558 10.125 12.976 0.7090 -0.5858 -0.5642 53283TIP3 H130748 1.510 10.142 13.057 -1.4458 0.3110 -1.9410 53283TIP3 H230749 1.637 10.178 12.983 1.4566 -1.8629 1.6497 53284TIP3 OH230750 1.863 6.002 11.333 -0.2365 0.0410 0.3171 53284TIP3 H130751 1.928 6.025 11.400 -0.4211 -0.3160 0.6205 53284TIP3 H230752 1.874 6.069 11.266 0.8999 -0.3940 0.0503 53285TIP3 OH230753 2.166 5.066 0.494 0.0345 0.8890 0.6282 53285TIP3 H130754 2.081 5.023 0.493 -0.0522 1.0611 0.4205 53285TIP3 H230755 2.228 5.000 0.463 -0.2730 1.2740 -0.8735 53286TIP3 OH230756 4.870 9.549 13.375 0.4132 -0.1527 0.3742 53286TIP3 H130757 4.905 9.546 13.286 -0.7823 0.3436 -0.1421 53286TIP3 H230758 4.892 9.464 13.412 -0.9541 -1.2432 -1.1660 53287TIP3 OH230759 3.405 2.031 11.449 -0.5121 -0.1210 0.1641 53287TIP3 H130760 3.397 2.000 11.540 0.2518 -0.4135 0.1482 53287TIP3 H230761 3.360 1.965 11.397 -0.7303 -0.0888 0.3141 53288TIP3 OH230762 0.811 2.661 2.663 -0.2620 0.4042 0.0110 53288TIP3 H130763 0.764 2.726 2.715 -0.4039 0.6613 -0.4327 53288TIP3 H230764 0.752 2.640 2.590 -0.3843 -0.5203 0.3566 53289TIP3 OH230765 1.564 8.691 3.489 0.2463 -0.0950 0.2365 53289TIP3 H130766 1.478 8.733 3.487 -0.0623 -0.6160 1.5574 53289TIP3 H230767 1.555 8.619 3.552 1.2902 -0.9792 -0.5742 53290TIP3 OH230768 8.840 8.066 9.468 0.0339 0.3040 -0.1980 53290TIP3 H130769 8.775 8.126 9.505 0.2668 0.9439 -0.8058 53290TIP3 H230770 8.919 8.118 9.458 0.3675 -0.2197 -0.3420 53291TIP3 OH230771 8.464 9.355 2.839 -0.8764 0.5051 -0.2201 53291TIP3 H130772 8.396 9.421 2.851 -0.2344 1.0819 0.3883 53291TIP3 H230773 8.546 9.405 2.836 -0.4041 -0.2346 -0.0735 53292TIP3 OH230774 11.286 2.168 1.400 -0.1370 0.3463 -0.0057 53292TIP3 H130775 11.205 2.141 1.442 0.8681 -2.1530 0.5302 53292TIP3 H230776 11.354 2.147 1.465 1.0297 1.2179 -0.9137 53293TIP3 OH230777 4.549 5.136 10.066 0.3847 -0.8672 0.3224 53293TIP3 H130778 4.641 5.153 10.086 0.0159 -1.2259 2.6808 53293TIP3 H230779 4.509 5.222 10.063 0.4328 -0.7691 1.6008 53294TIP3 OH230780 11.817 4.021 10.104 -0.0229 0.1858 0.0821 53294TIP3 H130781 11.890 4.066 10.147 1.0773 0.4055 -1.8871 53294TIP3 H230782 11.804 4.070 10.022 -0.1531 -1.8476 -1.1708 53295TIP3 OH230783 7.712 8.500 5.401 -0.4803 0.2397 0.5448 53295TIP3 H130784 7.722 8.453 5.484 1.8128 1.2285 0.9045 53295TIP3 H230785 7.740 8.438 5.334 -2.7811 -0.7231 0.3923 53296TIP3 OH230786 2.725 11.899 1.070 0.5258 0.6602 0.1841 53296TIP3 H130787 2.649 11.869 1.120 0.0667 -0.2817 -1.0276 53296TIP3 H230788 2.762 11.819 1.033 -0.0165 1.4328 -2.1526 53297TIP3 OH230789 8.804 1.195 14.659 -0.3521 0.6928 -0.2560 53297TIP3 H130790 8.751 1.120 14.688 0.3530 0.0396 -0.6280 53297TIP3 H230791 8.769 1.218 14.574 -0.4832 0.7019 -0.1998 53298TIP3 OH230792 10.138 7.025 9.766 0.0449 -0.4711 0.3915 53298TIP3 H130793 10.160 6.949 9.712 1.4614 0.9299 -1.1267 53298TIP3 H230794 10.204 7.025 9.835 -0.3751 -0.9762 0.8032 53299TIP3 OH230795 1.769 4.050 0.967 0.7421 0.2783 -0.1901 53299TIP3 H130796 1.710 4.014 0.900 -0.0625 -0.4279 0.8608 53299TIP3 H230797 1.710 4.085 1.033 1.5265 0.5866 0.3480 53300TIP3 OH230798 0.011 9.785 4.528 0.5141 0.2838 0.3470 53300TIP3 H130799 12.062 9.759 4.471 0.1173 -1.4332 1.5630 53300TIP3 H230800 0.002 9.880 4.536 -0.6389 0.2976 -0.7731 53301TIP3 OH230801 2.763 1.465 1.072 -0.7730 -0.0840 0.0968 53301TIP3 H130802 2.822 1.517 1.017 -0.0973 -1.0060 -0.0647 53301TIP3 H230803 2.754 1.515 1.153 -0.1440 0.2884 -0.0646 53302TIP3 OH230804 11.140 8.422 15.258 0.0410 -0.0464 0.1521 53302TIP3 H130805 11.228 8.455 15.238 -0.4962 0.0272 -2.5136 53302TIP3 H230806 11.133 8.342 15.206 -1.0564 -0.7073 1.2840 53303TIP3 OH230807 1.599 0.958 4.368 0.1433 0.2583 -0.6273 53303TIP3 H130808 1.508 0.979 4.348 0.0725 0.0655 -0.5099 53303TIP3 H230809 1.647 1.038 4.345 -0.2479 0.9442 0.7761 53304TIP3 OH230810 3.067 11.504 15.323 -0.3000 0.4046 0.1464 53304TIP3 H130811 3.069 11.470 15.413 -0.2345 -0.2149 -0.0836 53304TIP3 H230812 3.129 11.577 15.324 0.2589 -0.0622 0.4254 53305TIP3 OH230813 7.543 2.993 14.558 -0.5475 -0.7253 0.3032 53305TIP3 H130814 7.481 2.947 14.616 0.1124 -1.1341 0.7030 53305TIP3 H230815 7.629 2.967 14.591 -0.0018 3.0346 2.4267 53306TIP3 OH230816 10.341 5.991 13.239 -0.1260 0.0485 0.2443 53306TIP3 H130817 10.361 6.078 13.274 1.7432 0.7880 -2.4260 53306TIP3 H230818 10.398 5.932 13.289 0.1709 0.6211 0.5938 53307TIP3 OH230819 2.632 2.828 15.124 -0.4183 -0.3735 -0.5504 53307TIP3 H130820 2.635 2.810 15.218 0.7605 2.1150 -0.0128 53307TIP3 H230821 2.609 2.745 15.084 1.0231 -2.0317 1.8088 53308TIP3 OH230822 10.276 8.859 12.864 0.3266 0.0590 -0.0415 53308TIP3 H130823 10.332 8.873 12.940 -0.9272 -0.1369 0.9359 53308TIP3 H230824 10.287 8.939 12.812 2.6298 -0.5735 -0.6415 53309TIP3 OH230825 10.093 8.697 2.786 0.4471 -0.2797 -0.1273 53309TIP3 H130826 10.165 8.756 2.807 0.3374 -0.3469 0.4554 53309TIP3 H230827 10.039 8.746 2.724 0.0532 0.4572 0.7765 53310TIP3 OH230828 0.452 0.172 13.871 -0.7387 0.2160 -0.2085 53310TIP3 H130829 0.539 0.137 13.889 -2.0224 -1.9965 2.7075 53310TIP3 H230830 0.446 0.250 13.926 -1.2052 -0.7808 1.2134 53311TIP3 OH230831 6.692 0.730 9.575 -0.1839 -0.2134 0.0275 53311TIP3 H130832 6.690 0.662 9.643 0.4047 0.8487 1.1400 53311TIP3 H230833 6.630 0.796 9.606 -1.6739 -0.7568 -1.6523 53312TIP3 OH230834 9.740 3.547 15.360 -0.0212 -0.0435 0.4865 53312TIP3 H130835 9.816 3.546 15.418 -0.2552 -2.6050 0.8790 53312TIP3 H230836 9.686 3.619 15.392 1.5478 0.9179 1.0918 53313TIP3 OH230837 9.155 12.064 11.520 0.0959 -0.3730 -0.0568 53313TIP3 H130838 9.091 0.003 11.485 0.9498 0.3468 -0.3512 53313TIP3 H230839 9.101 11.994 11.558 -0.9328 1.1211 1.3796 53314TIP3 OH230840 9.999 2.615 11.013 -0.0786 -0.2829 -0.3981 53314TIP3 H130841 9.976 2.550 10.947 -0.4958 -0.5409 -0.0024 53314TIP3 H230842 9.959 2.696 10.982 3.3680 0.7455 -2.8005 53315TIP3 OH230843 2.264 1.594 2.832 -0.9503 0.1555 -0.3486 53315TIP3 H130844 2.306 1.559 2.910 -3.1610 0.6955 1.1795 53315TIP3 H230845 2.223 1.518 2.791 -0.6479 0.0282 -0.4165 53316TIP3 OH230846 3.158 3.603 2.456 0.2090 -0.0571 0.0071 53316TIP3 H130847 3.202 3.528 2.416 1.5213 1.3323 -1.2471 53316TIP3 H230848 3.090 3.628 2.393 -0.7071 -0.5867 0.7496 53317TIP3 OH230849 7.973 7.326 9.956 -0.8059 -0.6343 0.0859 53317TIP3 H130850 7.933 7.277 10.027 -0.0093 -1.4392 -0.0028 53317TIP3 H230851 8.027 7.261 9.910 -0.4266 0.1301 -0.5634 53318TIP3 OH230852 4.641 8.402 13.389 0.3906 -0.1252 0.2257 53318TIP3 H130853 4.597 8.349 13.455 -1.1064 -1.2274 -1.5520 53318TIP3 H230854 4.709 8.344 13.353 -1.7813 -1.3407 -2.2988 53319TIP3 OH230855 6.532 4.249 12.398 -0.3408 0.0094 -0.0878 53319TIP3 H130856 6.463 4.214 12.341 0.8998 -1.4935 -0.7356 53319TIP3 H230857 6.596 4.287 12.338 -0.1242 0.5052 0.4483 53320TIP3 OH230858 11.014 9.667 1.694 -0.3439 -0.4324 -0.2330 53320TIP3 H130859 10.948 9.707 1.637 -1.6431 -0.4416 1.1919 53320TIP3 H230860 11.009 9.717 1.776 1.2089 -0.6442 0.0194 53321TIP3 OH230861 3.583 7.872 2.447 0.1975 0.1487 0.0989 53321TIP3 H130862 3.491 7.899 2.459 -0.2500 1.4474 -4.2497 53321TIP3 H230863 3.584 7.780 2.471 -2.8931 -0.4936 -1.5680 53322TIP3 OH230864 4.889 5.439 12.840 0.5516 -0.4267 0.1097 53322TIP3 H130865 4.852 5.526 12.827 0.9275 -0.4520 -1.1952 53322TIP3 H230866 4.829 5.380 12.795 1.1701 -0.6625 -0.4158 53323TIP3 OH230867 12.046 2.354 11.537 -0.2632 -0.2416 -0.1343 53323TIP3 H130868 12.047 2.319 11.626 -2.1300 -1.2902 -0.4601 53323TIP3 H230869 11.998 2.437 11.544 1.2370 0.6478 0.0954 53324TIP3 OH230870 5.887 10.973 13.002 0.0204 -0.7446 -0.3198 53324TIP3 H130871 5.807 10.935 12.964 -0.2707 1.3047 -1.9188 53324TIP3 H230872 5.857 11.049 13.052 0.7170 -1.7480 1.7509 53325TIP3 OH230873 2.339 9.923 11.600 -0.5745 0.4550 0.0410 53325TIP3 H130874 2.285 9.897 11.674 1.2749 -0.0887 1.2629 53325TIP3 H230875 2.370 9.841 11.563 0.3626 0.7800 0.0925 53326TIP3 OH230876 7.339 7.841 14.088 0.3022 -0.5276 -0.2124 53326TIP3 H130877 7.378 7.872 14.169 -0.8005 -0.1467 0.1976 53326TIP3 H230878 7.363 7.906 14.022 -0.7474 0.4351 0.3247 53327TIP3 OH230879 9.159 11.600 0.724 -0.4449 -0.4295 0.1323 53327TIP3 H130880 9.215 11.667 0.763 0.4766 -1.3602 0.4671 53327TIP3 H230881 9.071 11.620 0.756 -0.8230 2.4867 -2.2463 53328TIP3 OH230882 7.931 4.429 3.769 -0.1624 -1.3554 0.0981 53328TIP3 H130883 7.956 4.337 3.773 -1.4376 -1.6764 1.7438 53328TIP3 H230884 7.838 4.428 3.750 -0.7763 -0.5436 2.7151 53329TIP3 OH230885 6.628 11.176 10.005 0.6803 -0.8114 -0.6868 53329TIP3 H130886 6.701 11.114 10.003 1.4191 0.0097 0.0095 53329TIP3 H230887 6.670 11.262 10.011 -0.3381 -0.4285 2.3554 53330TIP3 OH230888 4.341 9.824 2.001 -0.0582 0.1441 0.0208 53330TIP3 H130889 4.306 9.898 1.951 1.0786 0.4535 -0.3701 53330TIP3 H230890 4.371 9.763 1.934 0.9897 0.3175 0.3094 53331TIP3 OH230891 8.994 6.465 4.708 -0.2213 -0.1975 0.5545 53331TIP3 H130892 8.970 6.549 4.748 -1.5534 -1.4560 2.6105 53331TIP3 H230893 9.064 6.431 4.764 -1.1191 -1.3541 1.0124 53332TIP3 OH230894 1.805 4.690 0.263 -0.1615 -0.3120 -0.7778 53332TIP3 H130895 1.861 4.638 0.205 -0.2508 0.8308 -1.9389 53332TIP3 H230896 1.760 4.751 0.204 -2.1760 -0.7706 0.1828 53333TIP3 OH230897 10.539 9.274 11.647 -0.0002 -0.2693 -0.2879 53333TIP3 H130898 10.549 9.206 11.581 0.8624 0.7305 -1.2338 53333TIP3 H230899 10.459 9.250 11.695 -0.1583 -1.4856 -1.1154 53334TIP3 OH230900 4.048 10.164 4.410 0.0943 0.2606 -0.2760 53334TIP3 H130901 3.953 10.155 4.419 0.1143 -2.1924 -1.6819 53334TIP3 H230902 4.066 10.135 4.321 2.1241 1.3405 -0.2646 53335TIP3 OH230903 1.390 7.565 13.373 -0.4163 -0.0372 -0.2419 53335TIP3 H130904 1.297 7.550 13.357 -0.5907 0.1484 0.5817 53335TIP3 H230905 1.429 7.567 13.285 -0.7032 -2.9947 -0.5134 53336TIP3 OH230906 2.713 10.585 10.357 -0.7324 0.3641 0.1717 53336TIP3 H130907 2.697 10.633 10.438 -0.2906 -0.6551 0.8883 53336TIP3 H230908 2.800 10.546 10.368 -1.2776 -1.0250 -0.1310 53337TIP3 OH230909 9.338 6.800 12.801 0.1029 -0.0128 1.0870 53337TIP3 H130910 9.317 6.889 12.772 1.3030 0.4855 1.6795 53337TIP3 H230911 9.385 6.813 12.884 0.5910 -1.1732 1.0023 53338TIP3 OH230912 11.610 7.124 12.691 0.3424 0.3591 -0.9431 53338TIP3 H130913 11.558 7.044 12.702 0.8437 0.1989 0.5022 53338TIP3 H230914 11.545 7.192 12.674 -0.2143 -0.1175 -0.7715 53339TIP3 OH230915 0.319 9.952 10.616 -0.1316 0.6780 0.3289 53339TIP3 H130916 0.385 9.883 10.625 -0.5323 0.3909 1.1033 53339TIP3 H230917 0.366 10.024 10.575 0.8598 0.7291 1.5000 53340TIP3 OH230918 7.205 10.044 2.165 0.2789 0.0006 -0.7542 53340TIP3 H130919 7.258 10.002 2.098 1.2947 0.7574 -0.4468 53340TIP3 H230920 7.202 9.981 2.237 -0.1320 -0.4753 -1.1816 53341TIP3 OH230921 8.170 11.261 1.343 0.3641 -0.0053 -0.5528 53341TIP3 H130922 8.265 11.263 1.356 0.3621 -0.8360 -0.3433 53341TIP3 H230923 8.148 11.349 1.312 0.8903 0.9394 1.5476 53342TIP3 OH230924 3.325 3.638 13.385 -0.2246 0.5868 -0.2958 53342TIP3 H130925 3.369 3.605 13.307 -0.7093 0.1315 -0.3843 53342TIP3 H230926 3.325 3.565 13.446 0.2353 0.9694 0.1781 53343TIP3 OH230927 4.387 10.407 4.335 0.6196 -0.5568 -0.1573 53343TIP3 H130928 4.297 10.375 4.332 -0.8123 3.0319 0.1555 53343TIP3 H230929 4.391 10.476 4.269 2.4181 0.9725 1.4130 53344TIP3 OH230930 5.423 1.160 14.122 0.0219 -0.2739 0.6428 53344TIP3 H130931 5.375 1.093 14.171 1.6219 -0.6744 1.7532 53344TIP3 H230932 5.481 1.110 14.064 -0.3040 0.1902 -0.0999 53345TIP3 OH230933 11.429 11.923 11.734 0.2154 -0.4990 0.2543 53345TIP3 H130934 11.419 12.009 11.774 0.7745 0.2674 -1.1611 53345TIP3 H230935 11.510 11.889 11.772 1.2403 0.6080 -0.8164 53346TIP3 OH230936 10.066 9.917 4.828 -0.1899 0.2856 -0.2635 53346TIP3 H130937 10.126 9.858 4.782 -0.2175 0.5612 -0.6576 53346TIP3 H230938 9.999 9.859 4.865 1.6244 -0.3500 2.3517 53347TIP3 OH230939 11.032 6.171 5.253 -0.5349 -0.2015 -0.3346 53347TIP3 H130940 11.028 6.192 5.160 1.1855 1.2047 -0.1558 53347TIP3 H230941 10.962 6.108 5.267 -0.3026 -1.0998 -2.7486 53348TIP3 OH230942 10.035 7.899 2.529 -0.0376 -0.6875 0.0825 53348TIP3 H130943 9.954 7.934 2.565 -0.4505 -0.4646 -1.0290 53348TIP3 H230944 10.099 7.910 2.599 -0.9102 -0.6694 0.8983 53349TIP3 OH230945 2.377 11.244 0.566 0.7147 0.0640 -0.3838 53349TIP3 H130946 2.321 11.301 0.619 1.1036 1.2381 -1.1875 53349TIP3 H230947 2.316 11.183 0.523 -0.1567 2.0556 -2.1629 53350TIP3 OH230948 0.441 8.009 13.437 0.4329 -0.6199 -0.0660 53350TIP3 H130949 0.441 7.997 13.342 -0.0479 -0.1131 -0.1281 53350TIP3 H230950 0.504 7.943 13.469 0.5440 -0.8377 -0.7231 53351TIP3 OH230951 10.279 9.206 3.995 -0.7324 -0.2088 0.0654 53351TIP3 H130952 10.220 9.172 3.928 -1.7300 0.1732 0.7232 53351TIP3 H230953 10.244 9.172 4.077 -0.6492 0.8572 0.5565 53352TIP3 OH230954 9.684 1.488 3.032 0.7312 0.2755 0.2181 53352TIP3 H130955 9.604 1.535 3.054 -0.1024 -1.2151 0.4473 53352TIP3 H230956 9.745 1.557 3.006 -0.5228 1.4625 0.3083 53353TIP3 OH230957 12.005 1.145 4.031 -0.5114 0.0599 0.0178 53353TIP3 H130958 12.053 1.219 4.068 -0.3199 0.6070 -1.2694 53353TIP3 H230959 12.045 1.130 3.945 -2.3061 0.2604 -0.9248 53354TIP3 OH230960 3.391 1.505 13.736 -0.4894 -0.4106 0.6408 53354TIP3 H130961 3.407 1.475 13.646 0.6102 -0.1940 0.7483 53354TIP3 H230962 3.343 1.434 13.777 -2.1229 -0.0027 -0.4606 53355TIP3 OH230963 11.937 1.739 3.723 -0.1296 0.2773 -0.4209 53355TIP3 H130964 11.943 1.679 3.798 -2.7552 2.2222 1.5457 53355TIP3 H230965 12.002 1.807 3.742 0.0946 0.0990 -0.5564 53356TIP3 OH230966 7.148 1.955 13.566 -0.2256 0.1081 -0.4488 53356TIP3 H130967 7.192 1.977 13.484 -0.6765 0.8301 -0.5025 53356TIP3 H230968 7.076 2.018 13.573 -0.9734 -0.7505 -0.1357 53357TIP3 OH230969 10.273 0.665 3.754 0.1182 -0.3229 0.2268 53357TIP3 H130970 10.203 0.701 3.808 -2.0057 -2.0784 -1.1895 53357TIP3 H230971 10.316 0.600 3.809 -0.7719 -0.7456 0.4299 53358TIP3 OH230972 2.171 11.351 14.846 0.2754 -0.8630 0.2810 53358TIP3 H130973 2.257 11.339 14.888 1.9579 0.8019 -2.3390 53358TIP3 H230974 2.159 11.272 14.794 -0.0385 -1.2883 0.9751 53359TIP3 OH230975 10.779 4.663 2.943 -0.3219 0.0105 -0.3272 53359TIP3 H130976 10.794 4.704 2.857 -0.0107 -0.6024 -0.5775 53359TIP3 H230977 10.799 4.570 2.928 -1.2616 -0.2747 0.1624 53360TIP3 OH230978 11.463 7.843 4.374 -0.1809 -0.1536 -0.6335 53360TIP3 H130979 11.509 7.876 4.297 2.0356 0.5036 0.8695 53360TIP3 H230980 11.471 7.914 4.438 0.5763 -1.7399 1.1250 53361TIP3 OH230981 3.278 11.391 12.372 -0.3749 -0.1140 0.0886 53361TIP3 H130982 3.190 11.356 12.359 -0.7812 0.6886 0.6451 53361TIP3 H230983 3.309 11.410 12.283 -0.7248 -0.4744 -0.1156 53362TIP3 OH230984 6.655 5.082 10.356 0.0130 -0.4445 0.1733 53362TIP3 H130985 6.689 5.167 10.327 0.3060 -0.3301 0.8333 53362TIP3 H230986 6.634 5.094 10.448 -1.7538 -0.5551 -0.1846 53363TIP3 OH230987 6.336 3.755 14.717 0.0656 0.1869 0.2872 53363TIP3 H130988 6.257 3.738 14.664 0.0992 -0.6340 0.4918 53363TIP3 H230989 6.394 3.682 14.696 1.0626 1.1461 -0.3893 53364TIP3 OH230990 0.533 0.721 14.535 -0.2261 0.3458 -0.4208 53364TIP3 H130991 0.617 0.742 14.575 -0.2310 -2.1198 1.0646 53364TIP3 H230992 0.543 0.633 14.501 -1.8374 0.4662 -1.3159 53365TIP3 OH230993 0.438 7.770 12.131 0.1304 0.2188 -0.0785 53365TIP3 H130994 0.350 7.806 12.118 -0.9407 -2.2395 -0.3405 53365TIP3 H230995 0.430 7.714 12.208 1.1531 -0.8730 -0.7275 53366TIP3 OH230996 7.721 6.343 4.335 0.4412 -0.1506 -0.2910 53366TIP3 H130997 7.792 6.279 4.329 0.3083 -0.2763 -0.5823 53366TIP3 H230998 7.642 6.289 4.339 0.1589 -0.0231 -2.6037 53367TIP3 OH230999 1.767 10.513 1.076 0.5986 0.1833 -0.6941 53367TIP3 H131000 1.694 10.554 1.029 1.2653 1.4741 -0.6307 53367TIP3 H231001 1.783 10.570 1.151 1.1459 -0.5385 -0.2451 53368TIP3 OH231002 5.873 11.702 13.154 0.1940 -0.3716 0.5836 53368TIP3 H131003 5.835 11.790 13.156 -0.6251 -0.7296 1.2929 53368TIP3 H231004 5.967 11.717 13.167 -0.0443 0.3428 1.5742 53369TIP3 OH231005 4.660 5.012 12.345 -0.5278 -0.0227 0.9033 53369TIP3 H131006 4.749 4.988 12.373 -0.0473 -0.3007 -0.7598 53369TIP3 H231007 4.622 4.930 12.314 -0.3083 0.5805 -1.0839 53370TIP3 OH231008 1.637 6.562 0.734 0.3887 0.4490 0.1070 53370TIP3 H131009 1.692 6.589 0.807 1.5523 -0.7012 -0.3056 53370TIP3 H231010 1.669 6.475 0.711 0.8736 1.2439 -2.5518 53371TIP3 OH231011 4.186 10.064 14.213 0.1753 -0.1922 -0.1598 53371TIP3 H131012 4.264 10.010 14.196 0.6769 0.4316 0.1215 53371TIP3 H231013 4.164 10.100 14.127 1.1184 0.8430 0.0205 53372TIP3 OH231014 10.119 8.379 13.738 0.7578 -0.3456 -0.2638 53372TIP3 H131015 10.056 8.307 13.725 -1.5461 1.7136 -1.4141 53372TIP3 H231016 10.163 8.358 13.820 -2.7691 -1.0945 1.6447 53373TIP3 OH231017 6.355 0.188 1.596 0.2376 0.0629 -0.6535 53373TIP3 H131018 6.407 0.260 1.560 -0.1085 0.6886 0.0641 53373TIP3 H231019 6.405 0.158 1.672 0.1975 -0.1981 -0.7316 53374TIP3 OH231020 9.419 8.264 3.002 0.6920 -0.3766 -0.0101 53374TIP3 H131021 9.468 8.296 3.078 -1.6229 -1.4249 2.0940 53374TIP3 H231022 9.347 8.327 2.992 -0.1267 -1.2832 -0.0536 53375TIP3 OH231023 7.554 4.895 13.296 0.9216 -0.5326 0.0989 53375TIP3 H131024 7.516 4.811 13.270 0.8433 -0.4132 -0.1870 53375TIP3 H231025 7.488 4.935 13.353 0.0791 0.1702 -1.2988 53376TIP3 OH231026 9.634 3.447 1.142 -0.6194 0.1750 -0.5884 53376TIP3 H131027 9.554 3.416 1.099 -0.5415 1.1183 -1.4528 53376TIP3 H231028 9.602 3.501 1.214 -0.7556 -1.7003 0.8480 53377TIP3 OH231029 8.639 10.430 14.928 0.2537 -0.1560 0.6271 53377TIP3 H131030 8.586 10.502 14.962 -0.2557 0.0130 -0.4892 53377TIP3 H231031 8.616 10.425 14.835 1.3336 -0.8451 0.3821 53378TIP3 OH231032 6.809 4.385 11.652 0.2740 0.3430 -0.0599 53378TIP3 H131033 6.878 4.378 11.586 0.4032 0.8823 0.0108 53378TIP3 H231034 6.727 4.387 11.601 0.4614 3.4343 -0.4565 53379TIP3 OH231035 5.780 4.872 5.240 0.3499 0.1685 0.0798 53379TIP3 H131036 5.777 4.882 5.335 -1.1578 -0.5382 0.1469 53379TIP3 H231037 5.784 4.961 5.207 1.1070 0.4159 0.8064 53380TIP3 OH231038 8.885 2.115 13.928 -0.0590 -0.4003 -0.2007 53380TIP3 H131039 8.916 2.199 13.894 -1.4721 0.9163 1.5484 53380TIP3 H231040 8.840 2.075 13.853 -1.5182 1.5697 -0.4779 53381TIP3 OH231041 1.270 10.030 10.434 -0.6382 0.4786 -0.1780 53381TIP3 H131042 1.206 10.011 10.503 -1.0036 1.4789 -0.2152 53381TIP3 H231043 1.240 10.113 10.397 0.8504 1.1146 -0.0162 53382TIP3 OH231044 11.667 5.628 12.007 -0.2193 0.0760 0.2058 53382TIP3 H131045 11.755 5.608 12.039 -0.1991 0.1691 0.2105 53382TIP3 H231046 11.611 5.613 12.083 -0.3458 -1.0086 -0.0863 53383TIP3 OH231047 6.624 0.703 4.786 -0.3684 -0.5612 -0.0301 53383TIP3 H131048 6.593 0.737 4.869 -0.0818 0.8927 -0.4880 53383TIP3 H231049 6.567 0.744 4.721 2.1004 1.8763 -0.8694 53384TIP3 OH231050 6.840 7.942 5.893 -0.0919 -0.1050 0.4295 53384TIP3 H131051 6.796 7.940 5.807 -0.0232 -0.7412 0.4046 53384TIP3 H231052 6.852 8.035 5.912 -2.1055 0.1346 0.7580 53385TIP3 OH231053 8.545 8.480 13.232 -0.4527 -0.5417 0.2486 53385TIP3 H131054 8.557 8.390 13.201 1.1848 -0.9434 1.8920 53385TIP3 H231055 8.602 8.533 13.175 -0.5883 -0.6888 -0.0245 53386TIP3 OH231056 7.866 3.902 12.024 0.3955 0.1511 0.2076 53386TIP3 H131057 7.845 3.814 12.055 1.6374 0.4732 2.1442 53386TIP3 H231058 7.913 3.942 12.097 0.7038 2.0977 -0.9982 53387TIP3 OH231059 2.584 4.058 15.293 -0.4158 -0.0329 0.5181 53387TIP3 H131060 2.613 3.973 15.260 -0.2900 0.7143 -1.3752 53387TIP3 H231061 2.639 4.122 15.248 -1.5407 1.1355 0.7538 53388TIP3 OH231062 0.620 7.238 4.491 -0.1739 -0.0334 -0.1341 53388TIP3 H131063 0.589 7.328 4.481 0.6982 0.2812 -0.1446 53388TIP3 H231064 0.708 7.248 4.527 0.0831 -0.8711 -0.5146 53389TIP3 OH231065 4.081 6.144 4.718 0.4612 -0.5752 0.3105 53389TIP3 H131066 4.071 6.074 4.782 -2.1107 -0.6427 -0.0786 53389TIP3 H231067 4.020 6.122 4.648 1.3791 0.8074 -1.0049 53390TIP3 OH231068 11.625 4.230 2.236 0.1640 -0.1387 -0.3974 53390TIP3 H131069 11.708 4.273 2.216 -0.9197 2.7414 0.7083 53390TIP3 H231070 11.559 4.299 2.222 -1.7562 -1.5039 1.3640 53391TIP3 OH231071 1.721 8.768 10.983 -0.5074 0.0235 0.1010 53391TIP3 H131072 1.799 8.736 10.937 2.2813 3.4657 1.9101 53391TIP3 H231073 1.710 8.707 11.055 -0.0996 -1.0683 -0.7275 53392TIP3 OH231074 0.798 8.954 4.712 -0.1709 0.2171 -0.2494 53392TIP3 H131075 0.841 8.934 4.796 -0.1174 -0.8008 -0.5048 53392TIP3 H231076 0.860 8.922 4.646 -0.3237 0.7914 -0.6713 53393TIP3 OH231077 9.078 5.309 11.837 -0.0753 0.1986 -0.0136 53393TIP3 H131078 9.076 5.383 11.776 0.5520 0.0444 -0.2268 53393TIP3 H231079 9.007 5.327 11.899 0.0004 0.9197 -0.1291 53394TIP3 OH231080 3.613 3.112 0.851 0.6268 -0.0360 -0.7490 53394TIP3 H131081 3.552 3.051 0.892 1.6673 -0.9450 -0.5317 53394TIP3 H231082 3.675 3.135 0.920 -0.6309 2.5231 -0.3677 53395TIP3 OH231083 8.101 10.670 14.830 0.1894 0.4718 0.1972 53395TIP3 H131084 8.028 10.608 14.837 0.4010 0.1941 -0.0477 53395TIP3 H231085 8.114 10.701 14.920 -1.1569 1.5956 0.0424 53396TIP3 OH231086 9.975 5.073 9.275 0.2036 -0.1875 0.2639 53396TIP3 H131087 10.039 5.003 9.283 -0.5916 -0.7932 1.7109 53396TIP3 H231088 10.017 5.137 9.218 1.3117 -1.4195 -0.3718 53397TIP3 OH231089 3.510 4.337 12.612 -0.1852 0.2611 0.2810 53397TIP3 H131090 3.435 4.368 12.561 1.4174 1.5230 -1.4712 53397TIP3 H231091 3.517 4.401 12.683 0.1684 1.1131 -0.4943 53398TIP3 OH231092 2.655 10.210 4.134 0.0951 0.0440 -0.2694 53398TIP3 H131093 2.642 10.270 4.061 1.3104 -0.4569 -0.9153 53398TIP3 H231094 2.744 10.226 4.163 -0.2807 0.0273 0.9272 53399TIP3 OH231095 5.594 10.446 11.980 0.0508 0.0645 -0.4329 53399TIP3 H131096 5.539 10.376 11.945 1.8915 -1.7420 0.0966 53399TIP3 H231097 5.537 10.523 11.981 -1.5288 -0.9712 -2.6966 53400TIP3 OH231098 3.127 3.150 2.203 0.5133 0.2062 0.0981 53400TIP3 H131099 3.154 3.145 2.111 -2.1964 -0.1869 -0.7777 53400TIP3 H231100 3.035 3.178 2.199 -0.2451 -1.6065 2.5588 53401TIP3 OH231101 10.860 8.681 1.624 -0.6444 0.1319 -0.2883 53401TIP3 H131102 10.900 8.647 1.704 -1.0346 0.8171 0.2109 53401TIP3 H231103 10.920 8.750 1.594 -0.2040 -0.5112 -0.9161 53402TIP3 OH231104 4.045 11.540 12.804 0.0550 -0.6229 -0.1167 53402TIP3 H131105 4.031 11.536 12.709 -2.3333 -0.1729 0.1657 53402TIP3 H231106 4.027 11.452 12.835 -0.0387 -0.5545 0.0250 53403TIP3 OH231107 5.145 1.642 11.884 -0.0915 -0.8088 -0.5585 53403TIP3 H131108 5.189 1.567 11.843 -0.0037 -0.9690 -0.1766 53403TIP3 H231109 5.189 1.718 11.847 0.9992 -0.9754 0.3474 53404TIP3 OH231110 6.088 10.553 4.231 -0.3161 0.3366 -0.2784 53404TIP3 H131111 6.108 10.573 4.140 -0.5110 -0.4400 -0.5027 53404TIP3 H231112 6.172 10.530 4.270 -0.3850 -0.4130 -0.5551 53405TIP3 OH231113 9.880 3.198 14.995 -0.0006 -0.2716 -0.7936 53405TIP3 H131114 9.948 3.168 14.934 -1.2158 -0.8416 -1.9226 53405TIP3 H231115 9.883 3.135 15.067 0.9975 0.0125 -0.5613 53406TIP3 OH231116 5.151 11.566 2.269 0.2373 -0.0313 0.0534 53406TIP3 H131117 5.226 11.525 2.312 1.5229 1.4470 -0.6546 53406TIP3 H231118 5.178 11.573 2.177 -1.0532 -0.0565 -0.3369 53407TIP3 OH231119 6.204 9.985 12.140 -0.0396 0.1877 -0.0042 53407TIP3 H131120 6.207 10.040 12.218 -1.1072 -0.9792 0.8857 53407TIP3 H231121 6.295 9.981 12.111 0.0046 2.9891 -0.5581 53408TIP3 OH231122 2.925 10.460 13.390 -0.2865 -0.2086 -0.3839 53408TIP3 H131123 2.876 10.408 13.454 -1.6953 -0.4093 -1.5791 53408TIP3 H231124 2.928 10.548 13.428 0.2074 -0.6310 0.6222 53409TIP3 OH231125 5.480 3.802 12.151 -0.5843 -0.1403 -0.0217 53409TIP3 H131126 5.396 3.848 12.157 -0.8774 -0.6459 -0.1696 53409TIP3 H231127 5.518 3.810 12.238 -0.8230 0.0208 0.0700 53410TIP3 OH231128 9.363 2.204 10.584 0.0894 -0.4497 0.0117 53410TIP3 H131129 9.323 2.230 10.667 -3.0429 -0.2405 -1.4198 53410TIP3 H231130 9.419 2.279 10.560 -1.5895 0.9742 0.3768 53411TIP3 OH231131 6.950 6.051 12.008 0.0793 0.3172 -0.2039 53411TIP3 H131132 6.973 5.997 11.932 0.2036 -0.3082 0.2692 53411TIP3 H231133 7.011 6.023 12.076 1.3357 2.3029 -0.4434 53412TIP3 OH231134 1.772 4.297 4.345 0.3314 -0.0533 -0.4873 53412TIP3 H131135 1.736 4.344 4.421 0.4425 -0.5299 -0.1317 53412TIP3 H231136 1.804 4.365 4.287 0.2867 0.3167 -0.0802 53413TIP3 OH231137 0.653 2.617 2.439 -0.0813 0.0520 -0.2653 53413TIP3 H131138 0.661 2.640 2.346 0.1592 0.0959 -0.2327 53413TIP3 H231139 0.579 2.557 2.442 -0.2738 0.2752 -0.4478 53414TIP3 OH231140 8.670 0.217 1.021 -0.4425 -0.0937 0.2969 53414TIP3 H131141 8.663 0.128 1.053 0.5809 -0.0857 0.5698 53414TIP3 H231142 8.680 0.208 0.926 0.5691 -0.3215 0.4193 53415TIP3 OH231143 4.351 10.639 4.947 -0.4710 0.3198 0.2426 53415TIP3 H131144 4.256 10.627 4.950 -0.8001 2.5666 0.8532 53415TIP3 H231145 4.367 10.683 4.864 -0.2530 1.7489 1.0156 53416TIP3 OH231146 7.785 10.000 14.657 0.4739 0.1564 -0.0552 53416TIP3 H131147 7.754 10.090 14.670 -1.2400 -0.0927 -1.9537 53416TIP3 H231148 7.813 9.997 14.566 -1.1458 -1.6506 -0.5529 53417TIP3 OH231149 7.630 6.537 9.356 -0.1403 0.1631 0.4767 53417TIP3 H131150 7.668 6.580 9.433 -0.4343 1.5819 -0.1437 53417TIP3 H231151 7.553 6.588 9.335 0.4526 0.3967 -1.3375 53418TIP3 OH231152 10.801 9.147 1.441 0.2703 -0.1862 0.8657 53418TIP3 H131153 10.872 9.142 1.506 1.0518 1.4090 0.1923 53418TIP3 H231154 10.825 9.082 1.375 -0.2336 -1.4221 1.8522 53419TIP3 OH231155 7.893 1.487 9.174 0.1445 -0.1107 -0.2909 53419TIP3 H131156 7.803 1.480 9.140 0.5748 -1.4955 -1.2276 53419TIP3 H231157 7.899 1.577 9.206 -2.2104 -0.5275 1.6343 53420TIP3 OH231158 1.042 2.333 13.156 -0.3367 -0.2263 -0.8368 53420TIP3 H131159 1.073 2.418 13.124 1.5084 -1.2595 -1.9144 53420TIP3 H231160 1.013 2.351 13.246 1.1642 1.2956 -0.6074 53421TIP3 OH231161 5.931 0.160 12.684 0.1904 -0.1214 -0.2529 53421TIP3 H131162 5.920 0.221 12.757 -0.4589 0.3437 -0.7310 53421TIP3 H231163 5.892 0.204 12.609 0.9309 -0.5607 -0.9084 53422TIP3 OH231164 3.156 2.976 13.837 -0.9454 0.3607 0.0633 53422TIP3 H131165 3.197 2.915 13.898 1.4923 1.6731 -0.1559 53422TIP3 H231166 3.166 3.062 13.880 1.0609 1.3594 -2.2109 53423TIP3 OH231167 1.823 9.762 10.547 0.3848 0.0986 -1.2211 53423TIP3 H131168 1.735 9.735 10.575 -0.0123 -0.8731 -3.2340 53423TIP3 H231169 1.829 9.854 10.572 -1.4510 0.3584 -1.6046 53424TIP3 OH231170 2.620 8.052 3.273 0.3738 -0.1788 0.1684 53424TIP3 H131171 2.544 8.101 3.305 -1.0554 -2.7498 1.0050 53424TIP3 H231172 2.670 8.031 3.351 -1.9424 -4.5409 0.7753 53425TIP3 OH231173 11.730 3.022 0.118 -0.1357 0.2961 -0.0304 53425TIP3 H131174 11.717 2.954 0.052 0.6260 0.5031 -0.3970 53425TIP3 H231175 11.778 2.978 0.188 -0.8002 0.1201 0.3321 53426TIP3 OH231176 1.304 10.384 4.216 -0.1158 -0.9639 0.0002 53426TIP3 H131177 1.218 10.393 4.258 0.4417 -2.0437 1.4676 53426TIP3 H231178 1.293 10.423 4.130 -1.3297 1.3530 1.1220 53427TIP3 OH231179 11.729 1.591 12.607 0.3036 0.2807 -0.3427 53427TIP3 H131180 11.693 1.513 12.567 2.7849 -1.7741 1.0993 53427TIP3 H231181 11.673 1.607 12.683 -0.1309 -0.1969 -0.5556 53428TIP3 OH231182 0.635 0.778 5.928 -0.2225 0.1092 0.4128 53428TIP3 H131183 0.585 0.747 6.003 0.5442 -1.0264 0.4815 53428TIP3 H231184 0.595 0.863 5.906 -1.0391 0.0392 1.5200 53429TIP3 OH231185 8.490 9.127 1.024 -0.5695 -0.2342 0.1803 53429TIP3 H131186 8.477 9.039 1.059 -0.5806 -0.6959 -0.9433 53429TIP3 H231187 8.429 9.134 0.951 3.2632 -1.5204 -3.5510 53430TIP3 OH231188 7.064 5.223 10.864 -0.2748 -0.3299 -0.2314 53430TIP3 H131189 7.074 5.274 10.944 -1.1382 -1.0954 0.3787 53430TIP3 H231190 7.150 5.183 10.849 0.0151 0.1768 0.0416 53431TIP3 OH231191 10.983 6.299 11.336 0.0823 0.1042 -0.0150 53431TIP3 H131192 10.911 6.247 11.371 0.3280 0.3859 0.9438 53431TIP3 H231193 11.004 6.361 11.406 1.6792 -0.3934 -0.0073 53432TIP3 OH231194 1.945 1.950 13.832 0.0793 0.2609 0.5625 53432TIP3 H131195 1.921 2.002 13.756 -2.5227 -0.9505 0.4181 53432TIP3 H231196 1.895 1.988 13.904 0.7866 0.0226 1.1956 53433TIP3 OH231197 11.520 2.961 0.691 -0.1393 0.4185 -0.0859 53433TIP3 H131198 11.615 2.957 0.706 -0.3125 0.0373 0.9742 53433TIP3 H231199 11.482 2.966 0.778 -1.0691 1.5026 -0.5324 53434TIP3 OH231200 3.523 4.098 12.091 0.1870 0.3521 -0.8754 53434TIP3 H131201 3.540 4.191 12.077 -0.0744 0.2825 -1.6758 53434TIP3 H231202 3.506 4.091 12.185 0.2608 1.1021 -0.8004 53435TIP3 OH231203 8.782 1.964 10.790 -0.0627 -0.0633 0.0945 53435TIP3 H131204 8.688 1.976 10.776 -0.1265 0.9830 1.2370 53435TIP3 H231205 8.790 1.876 10.828 -0.4394 -0.6318 -1.0988 53436TIP3 OH231206 7.167 9.686 14.995 -0.1324 -0.0717 0.3127 53436TIP3 H131207 7.204 9.647 15.074 1.5089 1.0899 0.1672 53436TIP3 H231208 7.243 9.723 14.949 -1.1558 -0.0221 -1.4004 53437TIP3 OH231209 1.091 2.057 10.753 0.2068 0.0795 0.3596 53437TIP3 H131210 1.105 1.964 10.770 -1.6402 -0.6135 -1.5424 53437TIP3 H231211 1.164 2.101 10.797 2.0136 -2.3688 -0.0307 53438TIP3 OH231212 3.932 8.015 12.253 0.3239 -0.0568 -0.0548 53438TIP3 H131213 3.896 7.927 12.247 -0.5948 0.2441 0.9197 53438TIP3 H231214 3.967 8.033 12.165 -1.9967 -0.3112 -1.0855 53439TIP3 OH231215 0.565 7.959 14.781 -0.4766 -0.5497 -0.5346 53439TIP3 H131216 0.493 7.927 14.835 0.8827 -1.8505 0.5847 53439TIP3 H231217 0.570 8.052 14.801 -1.1655 -0.6572 0.1958 53440TIP3 OH231218 10.675 0.255 5.294 0.1022 0.1265 0.1114 53440TIP3 H131219 10.738 0.327 5.300 -0.2131 0.9722 -3.7339 53440TIP3 H231220 10.727 0.176 5.305 0.8745 0.8383 1.9889 53441TIP3 OH231221 1.805 0.933 4.758 0.0370 -0.3753 -0.5017 53441TIP3 H131222 1.854 0.856 4.785 0.3162 0.5911 1.9483 53441TIP3 H231223 1.729 0.898 4.712 1.2505 -1.9998 -1.3729 53442TIP3 OH231224 9.828 5.623 12.823 -0.0036 -0.3337 0.3651 53442TIP3 H131225 9.794 5.707 12.856 -0.4463 -1.0275 1.7814 53442TIP3 H231226 9.854 5.641 12.733 1.3865 1.7288 1.1032 53443TIP3 OH231227 10.576 8.234 14.750 -0.0521 -1.1200 0.1093 53443TIP3 H131228 10.525 8.186 14.685 -0.5090 1.0086 -1.2180 53443TIP3 H231229 10.513 8.295 14.789 0.5045 -1.5228 1.6828 53444TIP3 OH231230 7.503 2.524 15.404 0.3368 0.0880 -0.1804 53444TIP3 H131231 7.561 2.547 15.331 -0.1731 -0.4044 -0.7505 53444TIP3 H231232 7.452 2.450 15.372 -1.0112 0.8502 0.1044 53445TIP3 OH231233 10.228 9.385 0.589 0.0027 -0.0571 -1.0288 53445TIP3 H131234 10.222 9.289 0.588 -2.8547 -0.0664 1.7361 53445TIP3 H231235 10.296 9.404 0.653 -0.5129 -0.2665 -0.4101 53446TIP3 OH231236 8.279 9.964 12.181 -0.5372 -0.4432 -0.1844 53446TIP3 H131237 8.303 9.954 12.089 0.6411 2.2666 -0.2614 53446TIP3 H231238 8.324 9.892 12.225 -0.5740 -1.3898 -1.6211 53447TIP3 OH231239 2.258 7.625 9.748 -0.2165 0.0500 -0.7723 53447TIP3 H131240 2.185 7.564 9.763 1.1235 -1.5392 -0.3658 53447TIP3 H231241 2.275 7.619 9.654 0.4143 -0.8663 -0.6200 53448TIP3 OH231242 10.544 12.024 12.545 -0.0439 -0.0546 -0.1096 53448TIP3 H131243 10.475 12.018 12.479 0.6411 -0.5152 -0.8027 53448TIP3 H231244 10.527 11.951 12.605 -0.0149 -0.3245 -0.4266 53449TIP3 OH231245 6.199 11.426 4.667 0.4662 0.4680 -0.3261 53449TIP3 H131246 6.138 11.436 4.593 -0.5789 1.1176 0.5955 53449TIP3 H231247 6.205 11.513 4.705 0.5974 0.0355 0.6663 53450TIP3 OH231248 2.101 4.169 14.002 -0.2666 -0.0704 -0.5901 53450TIP3 H131249 2.067 4.196 13.917 0.0851 -0.3015 -0.8087 53450TIP3 H231250 2.182 4.219 14.012 -1.2562 1.4290 0.4883 53451TIP3 OH231251 0.433 0.751 10.741 0.1330 0.5055 -0.6810 53451TIP3 H131252 0.384 0.795 10.810 -0.6830 -0.7651 -0.4112 53451TIP3 H231253 0.521 0.740 10.777 0.0715 1.0380 -0.3714 53452TIP3 OH231254 3.075 10.747 14.946 0.0657 -0.2314 -0.6332 53452TIP3 H131255 3.135 10.724 15.017 0.9186 -0.0257 -1.2712 53452TIP3 H231256 3.026 10.667 14.929 -2.0657 0.3830 1.9480 53453TIP3 OH231257 11.027 0.665 10.617 0.7107 0.2507 -0.4161 53453TIP3 H131258 11.086 0.622 10.554 0.1680 -0.5591 -0.3999 53453TIP3 H231259 10.940 0.634 10.592 0.5451 -0.7109 1.1999 53454TIP3 OH231260 10.853 2.508 15.329 0.0736 -0.0713 -0.2215 53454TIP3 H131261 10.914 2.445 15.366 2.8487 2.7479 0.4925 53454TIP3 H231262 10.786 2.520 15.396 0.1857 -1.3410 0.1321 53455TIP3 OH231263 9.573 2.878 11.111 -0.6606 -0.4269 0.2013 53455TIP3 H131264 9.621 2.925 11.179 -1.3751 0.1462 0.3186 53455TIP3 H231265 9.603 2.919 11.029 0.0675 -0.9987 0.1672 53456TIP3 OH231266 11.023 6.384 5.424 -0.2286 0.0284 -0.0634 53456TIP3 H131267 11.034 6.308 5.367 -1.0594 0.6705 -1.1079 53456TIP3 H231268 10.959 6.357 5.489 -1.8525 0.3555 -1.4654 53457TIP3 OH231269 9.224 0.877 4.668 -0.3527 0.1674 -0.0584 53457TIP3 H131270 9.242 0.812 4.600 -1.1062 1.6608 -1.7593 53457TIP3 H231271 9.186 0.951 4.621 -2.3926 0.6817 2.1736 53458TIP3 OH231272 10.699 4.680 1.256 0.1106 -0.0857 -0.4080 53458TIP3 H131273 10.706 4.592 1.219 1.5892 0.1703 -0.8135 53458TIP3 H231274 10.790 4.705 1.276 -0.4818 0.3930 2.0152 53459TIP3 OH231275 9.007 6.214 12.515 0.0559 0.1517 -0.2711 53459TIP3 H131276 9.094 6.177 12.535 -0.1655 -1.2246 -1.6495 53459TIP3 H231277 8.955 6.138 12.490 -1.1492 1.1483 -0.8271 53460TIP3 OH231278 8.112 8.955 0.162 0.3562 0.2575 -0.4849 53460TIP3 H131279 8.103 8.957 0.257 1.6326 -0.6351 -0.3174 53460TIP3 H231280 8.058 8.880 0.135 1.4434 -0.6300 -0.2519 53461TIP3 OH231281 10.885 9.840 1.534 -0.1282 0.1265 -0.1728 53461TIP3 H131282 10.878 9.854 1.439 -1.7800 -0.5202 -0.1742 53461TIP3 H231283 10.935 9.915 1.566 0.8018 0.1515 -1.5918 53462TIP3 OH231284 9.110 1.022 1.933 0.1414 -0.7506 -0.2413 53462TIP3 H131285 9.129 1.067 1.852 2.2408 -2.0153 -0.5263 53462TIP3 H231286 9.174 1.056 1.996 0.3951 -1.7980 0.0924 53463TIP3 OH231287 3.883 0.912 9.627 0.3444 0.1559 -0.6002 53463TIP3 H131288 3.880 0.913 9.532 -1.1974 -0.1078 -0.5866 53463TIP3 H231289 3.858 0.823 9.651 1.3776 0.0190 0.0570 53464TIP3 OH231290 5.880 3.074 0.951 -0.0756 0.1460 -0.4883 53464TIP3 H131291 5.790 3.106 0.959 -0.1070 0.1414 -0.8066 53464TIP3 H231292 5.881 3.025 0.869 0.0777 -0.3294 -0.2100 53465TIP3 OH231293 3.975 8.584 5.822 -0.2223 0.6881 -0.7631 53465TIP3 H131294 3.883 8.567 5.802 -0.6441 0.5821 1.1001 53465TIP3 H231295 4.016 8.599 5.737 -1.8720 0.3204 -1.6554 53466TIP3 OH231296 5.462 3.436 12.850 -0.5396 0.7256 -0.6019 53466TIP3 H131297 5.458 3.342 12.867 -1.9500 0.8185 -0.2701 53466TIP3 H231298 5.496 3.442 12.761 0.9926 -0.0178 -0.0974 53467TIP3 OH231299 4.007 1.729 2.829 -0.0841 0.0929 -0.3288 53467TIP3 H131300 4.055 1.799 2.784 -0.2987 0.9421 0.7174 53467TIP3 H231301 4.000 1.759 2.919 0.5584 -1.6799 0.3602 53468TIP3 OH231302 7.020 7.195 13.118 0.6720 -0.1400 0.4485 53468TIP3 H131303 7.084 7.250 13.163 0.8398 0.0455 -0.0088 53468TIP3 H231304 6.977 7.145 13.188 -0.2795 1.3858 0.9967 53469TIP3 OH231305 3.719 8.027 13.810 0.4902 -0.4928 0.3687 53469TIP3 H131306 3.767 7.962 13.758 2.5912 0.8771 0.4565 53469TIP3 H231307 3.627 8.015 13.785 1.0677 -1.9740 -1.2849 53470TIP3 OH231308 10.114 8.044 15.018 -0.1279 0.2513 0.8323 53470TIP3 H131309 10.184 8.096 15.057 -0.2586 1.1775 -0.1228 53470TIP3 H231310 10.045 8.041 15.084 -0.0233 1.0975 0.9852 53471TIP3 OH231311 10.020 11.332 10.573 0.4627 -0.3171 -0.3799 53471TIP3 H131312 10.009 11.237 10.561 -0.7377 -0.1807 -0.4375 53471TIP3 H231313 9.931 11.366 10.582 0.9408 0.5755 1.5322 53472TIP3 OH231314 1.499 11.779 0.711 0.2194 0.0506 -0.2904 53472TIP3 H131315 1.433 11.716 0.681 -0.5705 0.9020 -0.4030 53472TIP3 H231316 1.581 11.731 0.711 0.0043 -0.3775 -2.4119 53473TIP3 OH231317 10.183 8.675 3.894 -0.1633 -0.2663 -0.3253 53473TIP3 H131318 10.122 8.628 3.950 1.2188 -1.1627 0.4797 53473TIP3 H231319 10.253 8.704 3.953 1.6259 -1.7216 -1.6083 53474TIP3 OH231320 1.485 4.828 4.662 -0.2066 0.1216 0.0462 53474TIP3 H131321 1.526 4.745 4.641 0.1241 0.2130 0.3248 53474TIP3 H231322 1.502 4.884 4.586 -1.5602 -0.4614 -0.7249 53475TIP3 OH231323 7.373 0.300 2.721 0.2428 0.2729 -0.4046 53475TIP3 H131324 7.304 0.264 2.665 0.8555 2.2398 -2.5767 53475TIP3 H231325 7.346 0.275 2.810 -2.4987 -0.2772 -1.2716 53476TIP3 OH231326 8.492 9.438 15.372 0.1868 -0.1278 0.0102 53476TIP3 H131327 8.559 9.486 15.324 0.4125 -0.1430 0.3109 53476TIP3 H231328 8.445 9.506 15.422 0.6754 -0.2495 0.6408 53477TIP3 OH231329 8.921 9.711 2.206 -0.4672 -0.2630 0.0797 53477TIP3 H131330 8.948 9.747 2.121 0.5528 0.3412 0.6294 53477TIP3 H231331 8.916 9.788 2.263 -1.8288 -0.5757 0.4038 53478TIP3 OH231332 8.826 10.341 9.619 -0.0479 -0.2218 0.9501 53478TIP3 H131333 8.884 10.265 9.621 -0.4816 -0.5940 0.1846 53478TIP3 H231334 8.856 10.392 9.544 -0.4758 -0.2433 0.7554 53479TIP3 OH231335 2.976 10.802 15.280 0.0458 0.5021 -0.0373 53479TIP3 H131336 2.948 10.760 15.362 1.2956 0.3276 0.3216 53479TIP3 H231337 2.895 10.835 15.242 -0.6224 0.1927 1.0467 53480TIP3 OH231338 4.063 0.385 4.590 0.0597 0.3018 -0.4107 53480TIP3 H131339 4.116 0.353 4.516 0.0859 -0.3755 -0.1097 53480TIP3 H231340 4.084 0.325 4.662 -1.0534 0.0546 -0.2681 53481TIP3 OH231341 0.487 5.999 3.726 0.1062 -0.0746 0.6073 53481TIP3 H131342 0.431 5.935 3.770 0.9343 -0.8062 0.6110 53481TIP3 H231343 0.520 6.054 3.798 0.2678 -0.3341 0.7346 53482TIP3 OH231344 4.636 5.236 13.886 0.5565 -0.5728 0.5120 53482TIP3 H131345 4.712 5.291 13.902 0.2725 0.1631 -0.5877 53482TIP3 H231346 4.633 5.176 13.961 1.2073 0.5250 1.4381 53483TIP3 OH231347 5.217 4.534 12.351 0.3410 -0.3786 -0.1377 53483TIP3 H131348 5.235 4.508 12.260 -0.5830 -1.9886 0.1115 53483TIP3 H231349 5.293 4.502 12.400 0.5470 -0.0575 -0.2422 53484TIP3 OH231350 2.797 0.318 1.119 -0.2646 -0.7513 -0.2487 53484TIP3 H131351 2.887 0.327 1.152 -1.1436 3.5933 1.7283 53484TIP3 H231352 2.751 0.273 1.190 -0.2948 0.2855 0.4192 53485TIP3 OH231353 7.396 9.625 1.794 -0.3188 0.7963 0.0969 53485TIP3 H131354 7.421 9.661 1.708 -2.9765 -0.3692 -1.2828 53485TIP3 H231355 7.423 9.534 1.791 -0.2942 0.7858 0.5591 53486TIP3 OH231356 6.622 8.417 9.901 0.8971 -0.0204 -0.0486 53486TIP3 H131357 6.564 8.435 9.975 1.1724 -1.2464 0.4941 53486TIP3 H231358 6.572 8.358 9.845 2.0423 -2.2402 1.1187 53487TIP3 OH231359 8.339 1.635 10.568 -0.2636 -0.1072 -0.1432 53487TIP3 H131360 8.245 1.634 10.586 -0.1327 -0.5127 0.5692 53487TIP3 H231361 8.361 1.727 10.556 -0.3222 0.2538 2.1191 53488TIP3 OH231362 0.836 7.099 5.229 -0.2768 -0.0678 0.1801 53488TIP3 H131363 0.795 7.165 5.174 0.2251 0.2562 0.1924 53488TIP3 H231364 0.820 7.016 5.183 -2.0588 -0.1364 0.8128 53489TIP3 OH231365 2.508 11.986 14.594 -0.2219 0.2951 -0.1869 53489TIP3 H131366 2.464 12.050 14.537 0.3714 0.0341 -0.9514 53489TIP3 H231367 2.504 11.904 14.544 -0.9345 -0.2695 0.7622 53490TIP3 OH231368 4.803 5.379 14.938 -0.1268 -0.3919 -0.5694 53490TIP3 H131369 4.877 5.410 14.885 0.9961 -3.2739 -0.9166 53490TIP3 H231370 4.844 5.341 15.016 -1.5897 1.3325 1.1266 53491TIP3 OH231371 1.848 2.129 0.797 -0.0643 0.0676 0.1147 53491TIP3 H131372 1.916 2.068 0.768 0.2113 0.2053 0.4565 53491TIP3 H231373 1.767 2.080 0.790 0.1786 -0.4065 0.5736 53492TIP3 OH231374 10.807 1.288 2.608 0.3305 0.6251 -0.4621 53492TIP3 H131375 10.833 1.285 2.516 -1.0845 -1.2523 -0.8507 53492TIP3 H231376 10.715 1.264 2.608 0.4831 -0.1413 1.5156 53493TIP3 OH231377 7.717 3.084 11.670 -0.0672 0.0096 -0.1001 53493TIP3 H131378 7.627 3.084 11.703 0.0409 -1.4233 0.2943 53493TIP3 H231379 7.771 3.075 11.748 0.2780 -1.5632 -0.4825 53494TIP3 OH231380 4.976 8.117 0.918 -0.5804 0.3470 0.1753 53494TIP3 H131381 4.981 8.032 0.875 1.6033 0.4533 0.1117 53494TIP3 H231382 4.931 8.100 1.001 1.5762 -1.3143 1.0901 53495TIP3 OH231383 11.529 2.681 9.807 0.1999 0.6617 -0.7042 53495TIP3 H131384 11.471 2.714 9.875 -0.1993 -0.8927 -0.2423 53495TIP3 H231385 11.613 2.665 9.851 -0.0156 -0.2075 -0.5855 53496TIP3 OH231386 6.360 7.715 14.124 0.3240 0.5904 0.1201 53496TIP3 H131387 6.291 7.666 14.169 -0.3613 1.6399 0.2370 53496TIP3 H231388 6.430 7.722 14.189 0.4615 -0.2754 0.0803 53497TIP3 OH231389 1.213 11.011 15.241 0.7292 0.4463 -0.1352 53497TIP3 H131390 1.169 10.927 15.231 -0.1248 0.7921 0.5857 53497TIP3 H231391 1.304 10.994 15.218 0.9165 -1.0480 1.5219 53498TIP3 OH231392 11.160 5.711 11.708 -0.0725 -0.1505 -0.0032 53498TIP3 H131393 11.148 5.686 11.617 -0.0219 -0.9147 0.1983 53498TIP3 H231394 11.210 5.793 11.704 -0.0656 -0.1836 -0.6551 53499TIP3 OH231395 9.655 1.538 0.403 -0.0316 -0.1087 -0.1369 53499TIP3 H131396 9.582 1.555 0.343 -0.1322 -0.3032 -0.0682 53499TIP3 H231397 9.729 1.522 0.345 0.1206 0.7863 -0.2090 53500TIP3 OH231398 11.796 11.247 10.644 -0.2703 0.0451 0.0431 53500TIP3 H131399 11.866 11.289 10.694 0.7418 0.1054 -1.3573 53500TIP3 H231400 11.739 11.209 10.710 -1.0764 3.3059 1.4095 53501TIP3 OH231401 2.720 11.348 12.682 0.0835 -0.0834 -0.4935 53501TIP3 H131402 2.749 11.351 12.773 0.4715 0.0783 -0.6214 53501TIP3 H231403 2.626 11.369 12.686 -0.4472 -2.2780 0.1041 53502TIP3 OH231404 0.375 11.178 3.394 -0.5528 0.0117 -0.2671 53502TIP3 H131405 0.298 11.227 3.422 -1.6082 -0.8811 -1.4935 53502TIP3 H231406 0.409 11.226 3.319 -0.8492 -0.4294 -0.6923 53503TIP3 OH231407 10.311 1.962 12.717 0.7007 0.2835 0.3264 53503TIP3 H131408 10.280 2.026 12.781 0.9674 0.5542 0.1915 53503TIP3 H231409 10.380 1.914 12.762 -1.4068 -1.9175 1.4493 53504TIP3 OH231410 0.994 8.726 13.572 -0.4429 0.1204 0.3221 53504TIP3 H131411 0.910 8.756 13.608 -0.5458 0.8661 -0.4778 53504TIP3 H231412 0.969 8.661 13.506 -0.3408 -0.2319 0.6290 53505TIP3 OH231413 5.540 11.026 4.605 0.3842 0.0608 0.4306 53505TIP3 H131414 5.541 11.106 4.552 1.9973 -0.2510 -0.0558 53505TIP3 H231415 5.594 11.046 4.681 0.7526 -0.5547 0.3314 53506TIP3 OH231416 5.450 1.064 0.747 -0.7626 -0.7803 0.1240 53506TIP3 H131417 5.541 1.075 0.719 -0.4000 -1.6632 0.9005 53506TIP3 H231418 5.400 1.122 0.689 0.2405 -0.6101 -0.6031 53507TIP3 OH231419 11.104 4.229 15.448 0.0725 -0.1145 0.6692 53507TIP3 H131420 11.104 4.322 15.423 -1.3302 -0.0407 0.8579 53507TIP3 H231421 11.113 4.182 15.366 -0.7803 0.1860 0.3819 53508TIP3 OH231422 2.332 1.559 11.441 -0.8959 0.7770 -0.0216 53508TIP3 H131423 2.244 1.593 11.457 -0.3509 1.2125 2.4373 53508TIP3 H231424 2.380 1.633 11.404 -0.9051 1.3403 1.0634 53509TIP3 OH231425 2.897 11.249 1.147 0.0672 0.3007 0.1334 53509TIP3 H131426 2.943 11.240 1.063 -0.1267 -1.6725 0.1907 53509TIP3 H231427 2.954 11.305 1.200 2.3519 -1.8297 0.1033 53510TIP3 OH231428 7.410 0.753 4.744 -0.0279 0.0990 -0.2174 53510TIP3 H131429 7.435 0.679 4.688 -1.9359 -0.7777 0.0168 53510TIP3 H231430 7.458 0.738 4.826 -0.0376 -0.6279 -0.3371 53511TIP3 OH231431 5.795 1.464 1.914 0.0688 -0.1702 -0.7534 53511TIP3 H131432 5.702 1.443 1.910 0.3934 -1.6479 -0.9874 53511TIP3 H231433 5.805 1.540 1.857 -1.1844 0.8332 0.2810 53512TIP3 OH231434 11.715 6.845 14.645 -0.2069 0.2000 0.4672 53512TIP3 H131435 11.775 6.771 14.654 -0.6330 -0.3622 -1.0148 53512TIP3 H231436 11.731 6.878 14.557 -0.4960 1.4665 0.8745 53513TIP3 OH231437 1.949 12.042 14.243 0.2713 0.6305 1.0602 53513TIP3 H131438 1.896 11.965 14.221 0.6718 0.6237 0.0328 53513TIP3 H231439 1.887 12.105 14.278 0.0843 -0.5278 2.9745 53514TIP3 OH231440 7.038 0.205 0.023 -0.1061 -0.1541 0.2363 53514TIP3 H131441 6.966 0.268 0.023 0.2812 0.3083 -0.0081 53514TIP3 H231442 7.027 0.154 0.103 -1.0555 -0.5098 -0.1097 53515TIP3 OH231443 0.916 11.048 0.302 -0.4989 -0.0556 -0.2403 53515TIP3 H131444 0.964 11.013 0.377 -1.6085 -2.4236 -0.5378 53515TIP3 H231445 0.833 11.077 0.340 -0.3651 0.3861 -0.2897 53516TIP3 OH231446 7.385 6.424 13.273 0.0462 0.6037 -0.1588 53516TIP3 H131447 7.315 6.395 13.331 -0.7462 -0.2580 -1.4891 53516TIP3 H231448 7.372 6.373 13.193 2.8586 -0.4433 -0.0690 53517TIP3 OH231449 8.353 7.341 12.454 0.3527 -1.1544 -0.2320 53517TIP3 H131450 8.351 7.428 12.493 1.2722 -1.4819 0.5732 53517TIP3 H231451 8.261 7.313 12.454 0.0586 -0.2450 -0.4040 53518TIP3 OH231452 6.400 10.483 14.620 -0.2916 -0.3301 -0.0668 53518TIP3 H131453 6.322 10.501 14.672 -0.2865 2.5971 -0.9017 53518TIP3 H231454 6.381 10.520 14.534 1.6043 -0.5594 -0.6429 53519TIP3 OH231455 8.741 6.788 5.226 0.5754 0.2966 -0.2566 53519TIP3 H131456 8.798 6.738 5.167 -1.4913 0.1025 -2.2258 53519TIP3 H231457 8.699 6.853 5.170 1.4446 2.8251 1.8132 53520TIP3 OH231458 3.005 2.135 10.108 -0.2482 0.0679 -0.0133 53520TIP3 H131459 2.939 2.193 10.070 2.1680 3.3305 0.4355 53520TIP3 H231460 3.036 2.083 10.034 -1.0005 0.8396 -0.8995 53521TIP3 OH231461 0.133 11.652 1.759 0.5436 0.3691 0.0382 53521TIP3 H131462 0.186 11.645 1.839 0.9973 0.6189 -0.2319 53521TIP3 H231463 0.171 11.727 1.712 0.6465 -0.1163 -0.6778 53522TIP3 OH231464 5.450 1.509 2.629 0.7103 0.0355 0.0134 53522TIP3 H131465 5.459 1.602 2.648 0.2642 -0.1495 1.1535 53522TIP3 H231466 5.376 1.480 2.681 0.5508 -0.8650 -0.6935 53523TIP3 OH231467 3.125 11.658 1.414 -0.1450 -0.3484 0.1863 53523TIP3 H131468 3.104 11.750 1.396 0.7973 -0.2820 -0.6440 53523TIP3 H231469 3.064 11.633 1.484 -2.2333 0.1063 -1.3945 53524TIP3 OH231470 6.420 7.686 10.241 0.1172 0.1583 -0.8199 53524TIP3 H131471 6.445 7.595 10.226 1.2467 -0.0572 1.8043 53524TIP3 H231472 6.499 7.736 10.217 -0.1489 0.3604 -1.2809 53525TIP3 OH231473 2.967 3.671 11.573 -0.0540 0.5397 -0.2843 53525TIP3 H131474 2.934 3.585 11.599 2.4613 -0.6470 -0.7654 53525TIP3 H231475 2.888 3.723 11.557 -1.6578 -1.2258 1.3367 53526TIP3 OH231476 11.900 6.354 14.283 0.2122 -0.1869 -0.1443 53526TIP3 H131477 11.899 6.319 14.372 1.1192 2.5282 1.0458 53526TIP3 H231478 11.844 6.431 14.288 -0.3199 -0.3971 -2.1559 53527TIP3 OH231479 5.508 3.034 2.405 0.2012 -0.6211 -0.1981 53527TIP3 H131480 5.579 3.074 2.354 1.0737 1.7603 2.5564 53527TIP3 H231481 5.533 2.942 2.413 0.3824 -0.9397 -3.2520 53528TIP3 OH231482 11.799 8.576 11.792 -0.5013 0.1410 0.5872 53528TIP3 H131483 11.705 8.558 11.781 -1.0198 1.2547 2.6684 53528TIP3 H231484 11.822 8.532 11.874 0.7243 0.1920 0.2775 53529TIP3 OH231485 0.612 10.011 2.454 -0.2580 -0.5988 -0.9035 53529TIP3 H131486 0.660 9.945 2.403 -0.8824 -0.7475 -1.3056 53529TIP3 H231487 0.681 10.066 2.492 0.2622 -1.3129 -0.7834 53530TIP3 OH231488 0.440 4.477 1.229 -0.0982 -0.3414 -0.9331 53530TIP3 H131489 0.364 4.468 1.286 1.4277 -1.5370 1.0493 53530TIP3 H231490 0.515 4.465 1.287 1.6159 0.1586 -2.9104 53531TIP3 OH231491 5.582 7.921 6.207 -0.1653 0.2215 0.3969 53531TIP3 H131492 5.585 7.993 6.270 -0.3611 3.1323 -2.6114 53531TIP3 H231493 5.674 7.907 6.183 -0.2242 0.4151 0.0449 53532TIP3 OH231494 0.406 5.580 0.526 0.5665 0.2050 -0.3275 53532TIP3 H131495 0.472 5.535 0.474 -0.6884 -0.7723 -1.1689 53532TIP3 H231496 0.367 5.643 0.466 1.2193 1.3038 0.3811 53533TIP3 OH231497 10.595 0.547 12.308 0.6229 -0.6689 0.4124 53533TIP3 H131498 10.507 0.520 12.282 0.6459 -1.1813 0.8470 53533TIP3 H231499 10.631 0.470 12.352 1.0389 -0.2346 0.8337 53534TIP3 OH231500 10.713 11.774 15.399 0.3194 -0.3156 -0.2956 53534TIP3 H131501 10.801 11.746 15.424 0.8223 -0.4266 -2.0335 53534TIP3 H231502 10.655 11.735 0.004 1.4352 -1.4730 0.0298 53535TIP3 OH231503 9.822 4.817 1.485 -0.2847 -0.4082 -0.3060 53535TIP3 H131504 9.891 4.794 1.547 -0.4859 -1.8249 -0.5767 53535TIP3 H231505 9.756 4.748 1.495 -1.5163 0.7158 -0.3005 53536TIP3 OH231506 1.004 0.125 15.391 0.1861 -0.4309 -0.6668 53536TIP3 H131507 1.045 0.188 15.331 0.6529 0.8035 0.8737 53536TIP3 H231508 0.916 0.159 15.404 0.3751 -0.1898 0.0180 53537TIP3 OH231509 5.660 8.401 15.302 -0.0234 -0.2143 -0.1691 53537TIP3 H131510 5.729 8.467 15.307 1.3264 -1.5526 -0.1134 53537TIP3 H231511 5.601 8.422 15.374 1.2865 -0.0223 0.8962 53538TIP3 OH231512 9.504 0.038 11.214 -0.2817 -0.3316 -0.2610 53538TIP3 H131513 9.531 0.028 11.305 0.7440 -2.1104 -0.7072 53538TIP3 H231514 9.422 12.114 11.208 -0.6656 0.3054 -0.1460 53539TIP3 OH231515 1.575 10.851 5.189 -0.6227 0.1910 0.1974 53539TIP3 H131516 1.657 10.852 5.239 -1.1385 -1.6749 1.1804 53539TIP3 H231517 1.578 10.769 5.140 -1.0324 1.0584 -1.3308 53540TIP3 OH231518 5.614 9.633 13.100 0.4344 0.5134 -0.8400 53540TIP3 H131519 5.589 9.551 13.057 1.4216 -0.8369 1.0070 53540TIP3 H231520 5.546 9.648 13.166 0.2064 1.2644 -1.2293 53541TIP3 OH231521 7.677 9.140 15.124 -0.0836 -0.3003 -0.4727 53541TIP3 H131522 7.624 9.136 15.044 -0.0113 1.7259 -0.6876 53541TIP3 H231523 7.718 9.054 15.130 -0.2813 -0.5940 -2.4989 53542TIP3 OH231524 4.793 7.231 12.009 -0.2798 -0.4788 0.3725 53542TIP3 H131525 4.723 7.288 12.042 -0.0923 -1.2986 2.3613 53542TIP3 H231526 4.747 7.165 11.957 -0.7796 0.0416 0.1487 53543TIP3 OH231527 11.787 11.752 15.077 -0.1936 -0.3946 -0.0840 53543TIP3 H131528 11.792 11.699 14.997 -0.9316 -0.8295 0.1450 53543TIP3 H231529 11.819 11.838 15.051 0.5304 -0.8010 -0.5949 53544TIP3 OH231530 12.098 11.268 3.096 -0.0741 -0.8319 -0.0048 53544TIP3 H131531 0.018 11.234 3.018 1.6854 -1.5820 1.2291 53544TIP3 H231532 0.034 11.334 3.130 -2.1523 1.6010 -0.7961 53545TIP3 OH231533 5.757 8.782 9.396 0.3157 -0.3146 0.0079 53545TIP3 H131534 5.740 8.827 9.478 1.1664 1.2943 -0.6650 53545TIP3 H231535 5.829 8.830 9.355 0.3927 -1.4993 -1.3591 53546TIP3 OH231536 11.872 2.536 12.095 -0.9673 0.9886 -0.1722 53546TIP3 H131537 11.895 2.567 12.008 2.7111 1.7085 0.8892 53546TIP3 H231538 11.826 2.453 12.079 0.7719 0.4014 -2.7916 53547TIP3 OH231539 3.615 0.492 11.439 -0.1956 0.2896 -0.3903 53547TIP3 H131540 3.621 0.399 11.420 -1.6369 -0.6179 2.8450 53547TIP3 H231541 3.703 0.526 11.424 0.4285 -1.6430 -1.3451 53548TIP3 OH231542 3.370 6.601 11.367 0.2218 0.3676 -0.1117 53548TIP3 H131543 3.349 6.545 11.293 0.1053 0.8280 -0.4315 53548TIP3 H231544 3.314 6.678 11.356 0.3913 0.5573 0.3108 53549TIP3 OH231545 4.230 3.347 0.684 -0.4769 0.2528 -0.4102 53549TIP3 H131546 4.213 3.432 0.644 -1.5548 0.3402 0.1805 53549TIP3 H231547 4.210 3.284 0.615 -3.9644 0.3218 0.3297 53550TIP3 OH231548 10.916 8.239 4.839 0.2183 -0.7790 -0.1682 53550TIP3 H131549 10.969 8.316 4.854 -0.8615 -0.0273 -0.0745 53550TIP3 H231550 10.830 8.273 4.815 0.2193 -1.9578 -2.0057 53551TIP3 OH231551 9.694 2.224 9.431 -0.2505 0.2436 0.1659 53551TIP3 H131552 9.766 2.179 9.476 -1.1672 -1.7501 -0.2748 53551TIP3 H231553 9.734 2.257 9.351 0.4041 0.0654 0.4054 53552TIP3 OH231554 6.504 11.604 4.578 0.7488 0.1907 0.5015 53552TIP3 H131555 6.537 11.574 4.662 0.8495 0.9587 0.7442 53552TIP3 H231556 6.464 11.689 4.597 1.3013 0.6465 -0.3234 53553TIP3 OH231557 8.504 4.016 2.209 -0.2485 0.4914 -0.0860 53553TIP3 H131558 8.519 3.962 2.287 -1.7407 0.7185 0.3852 53553TIP3 H231559 8.430 3.974 2.165 -0.5773 1.3930 -0.4093 53554TIP3 OH231560 0.822 5.906 3.691 0.0969 0.1470 -0.5808 53554TIP3 H131561 0.796 5.848 3.620 -1.5491 0.2419 -0.0820 53554TIP3 H231562 0.780 5.869 3.769 0.6493 0.8927 0.0900 53555TIP3 OH231563 0.551 2.667 0.538 0.0545 -0.2871 0.5455 53555TIP3 H131564 0.621 2.659 0.473 0.1657 -1.5312 0.7969 53555TIP3 H231565 0.492 2.733 0.502 -0.7277 -2.0693 -1.6227 53556TIP3 OH231566 1.612 3.082 0.679 0.0793 -0.4108 0.1927 53556TIP3 H131567 1.608 3.089 0.774 2.6213 0.8313 0.2802 53556TIP3 H231568 1.702 3.056 0.660 -0.3019 -0.3823 -1.8787 53557TIP3 OH231569 2.340 11.408 13.562 -0.1620 0.3831 -0.3822 53557TIP3 H131570 2.257 11.455 13.555 0.7799 1.9874 -1.3304 53557TIP3 H231571 2.354 11.398 13.656 -1.4398 0.0474 -0.2142 53558TIP3 OH231572 11.583 6.257 13.253 -0.4583 0.2862 0.3760 53558TIP3 H131573 11.666 6.279 13.295 0.9928 -0.2972 -2.0342 53558TIP3 H231574 11.587 6.163 13.237 -1.5296 0.2713 0.0931 53559TIP3 OH231575 9.532 5.879 14.813 0.2335 -0.0465 0.5573 53559TIP3 H131576 9.571 5.793 14.830 -0.5678 -0.9033 -1.6056 53559TIP3 H231577 9.438 5.864 14.821 0.0436 0.3987 -0.6705 53560TIP3 OH231578 7.634 0.358 11.612 0.1614 -0.7992 -0.1516 53560TIP3 H131579 7.675 0.302 11.678 0.1766 -0.1044 0.4459 53560TIP3 H231580 7.600 0.433 11.662 -0.1342 -0.4311 -0.8894 53561TIP3 OH231581 3.768 6.079 11.578 0.1087 -0.4858 0.1674 53561TIP3 H131582 3.827 6.017 11.621 1.1095 0.1652 -0.2248 53561TIP3 H231583 3.688 6.029 11.564 0.8406 -1.6675 -0.0167 53562TIP3 OH231584 6.738 11.964 14.482 0.4299 -0.4339 0.9055 53562TIP3 H131585 6.682 11.895 14.447 -1.7019 0.5741 2.1238 53562TIP3 H231586 6.739 11.950 14.576 0.6500 0.7015 1.0932 53563TIP3 OH231587 5.815 1.893 9.663 -0.0165 -0.1711 -0.4695 53563TIP3 H131588 5.883 1.911 9.728 -1.1409 -2.1876 1.3889 53563TIP3 H231589 5.749 1.961 9.677 -0.2986 -0.6491 0.6197 53564TIP3 OH231590 3.841 7.664 13.247 -0.3562 0.2007 0.0915 53564TIP3 H131591 3.796 7.644 13.329 -0.9542 -0.6964 -0.4388 53564TIP3 H231592 3.915 7.603 13.245 0.1336 0.7852 0.3506 53565TIP3 OH231593 1.459 11.386 3.570 0.0272 -0.2379 0.2028 53565TIP3 H131594 1.483 11.311 3.625 -0.3088 1.1631 2.3873 53565TIP3 H231595 1.542 11.430 3.553 0.0766 -0.3974 0.0379 53566TIP3 OH231596 5.082 4.828 3.022 0.3358 0.0202 0.4033 53566TIP3 H131597 5.033 4.751 2.994 -1.5933 1.4269 -0.3079 53566TIP3 H231598 5.160 4.830 2.966 -0.4347 -0.4968 -0.7103 53567TIP3 OH231599 0.011 6.330 5.884 0.1150 0.4820 -0.1151 53567TIP3 H131600 0.026 6.350 5.791 -0.2367 0.1177 -0.2524 53567TIP3 H231601 12.122 6.416 5.925 0.3242 0.6477 -0.3937 53568TIP3 OH231602 9.541 2.606 11.748 -0.7916 -0.5297 0.2638 53568TIP3 H131603 9.569 2.695 11.727 -1.5741 -0.1905 0.6060 53568TIP3 H231604 9.503 2.614 11.836 1.4101 -1.6908 1.3995 53569TIP3 OH231605 5.687 6.149 12.586 0.2525 0.2649 -0.2340 53569TIP3 H131606 5.778 6.179 12.578 0.9322 -1.7386 -0.7547 53569TIP3 H231607 5.671 6.101 12.504 -1.0923 0.1549 0.0774 53570TIP3 OH231608 5.143 8.085 13.101 -0.2377 -0.6777 -0.1791 53570TIP3 H131609 5.210 8.147 13.130 -0.4861 0.3674 -1.6595 53570TIP3 H231610 5.187 8.000 13.101 0.7890 -0.1706 -0.1564 53571TIP3 OH231611 6.802 5.348 12.012 0.1096 -0.4991 0.6602 53571TIP3 H131612 6.760 5.432 11.998 1.5808 0.3937 1.3441 53571TIP3 H231613 6.829 5.349 12.103 0.0978 -1.7523 0.7008 53572TIP3 OH231614 2.363 5.391 11.004 0.4724 0.1108 -0.0733 53572TIP3 H131615 2.425 5.343 11.058 -0.3511 0.4328 1.2055 53572TIP3 H231616 2.327 5.325 10.944 0.8773 -0.4093 0.2451 53573TIP3 OH231617 3.521 8.913 3.073 0.3610 -0.4558 0.1718 53573TIP3 H131618 3.525 8.979 3.004 0.1794 -0.1098 0.4871 53573TIP3 H231619 3.608 8.915 3.114 0.1703 0.0012 0.5580 53574TIP3 OH231620 11.928 5.576 12.097 0.3061 -0.0273 0.3221 53574TIP3 H131621 11.981 5.496 12.096 0.4243 -0.0643 2.7542 53574TIP3 H231622 11.987 5.643 12.129 -0.7367 0.2006 1.8766 53575TIP3 OH231623 3.567 11.754 1.710 -0.0159 0.1951 0.0556 53575TIP3 H131624 3.615 11.676 1.683 -0.6757 0.0834 -0.8221 53575TIP3 H231625 3.476 11.725 1.718 -0.1646 0.7277 0.3187 53576TIP3 OH231626 8.311 8.556 0.223 0.0425 -0.7216 -0.0523 53576TIP3 H131627 8.221 8.578 0.202 -0.3217 -1.5847 0.5140 53576TIP3 H231628 8.304 8.492 0.294 1.1427 0.2912 1.0295 53577TIP3 OH231629 4.067 7.800 11.237 0.1193 -0.4354 -0.1476 53577TIP3 H131630 4.162 7.803 11.251 0.2770 -1.0001 -0.9854 53577TIP3 H231631 4.053 7.720 11.186 -0.4749 0.9477 -2.2954 53578TIP3 OH231632 11.376 10.391 11.600 0.1083 -0.5689 -0.0662 53578TIP3 H131633 11.343 10.449 11.668 -0.4616 -0.3997 -0.4680 53578TIP3 H231634 11.331 10.307 11.615 1.8185 -1.2963 1.2300 53579TIP3 OH231635 6.629 10.941 0.290 0.6007 -0.5419 0.9887 53579TIP3 H131636 6.708 10.940 0.236 -0.5893 -1.0342 -0.8144 53579TIP3 H231637 6.580 11.017 0.259 -1.0310 -1.9736 -0.0890 53580TIP3 OH231638 7.022 11.696 12.274 -0.5925 0.0460 -0.2256 53580TIP3 H131639 6.938 11.722 12.311 -0.9568 1.2197 -1.8001 53580TIP3 H231640 7.000 11.658 12.189 0.4050 -0.6150 -0.2082 53581TIP3 OH231641 2.276 3.723 14.457 0.2803 0.5600 0.6947 53581TIP3 H131642 2.210 3.744 14.523 -1.3960 0.3603 -0.8403 53581TIP3 H231643 2.343 3.673 14.505 -1.0780 0.0567 2.1429 53582TIP3 OH231644 2.380 2.604 13.798 0.2387 0.1935 -0.0419 53582TIP3 H131645 2.456 2.651 13.831 0.9701 -0.7346 -0.3620 53582TIP3 H231646 2.413 2.517 13.776 -1.4722 -1.1982 2.4572 53583TIP3 OH231647 11.581 5.175 12.958 -0.2784 0.3490 0.2891 53583TIP3 H131648 11.487 5.169 12.939 -0.2509 1.3244 -0.2362 53583TIP3 H231649 11.590 5.256 13.008 0.2998 0.3249 0.2327 53584TIP3 OH231650 9.241 4.154 5.592 -0.1426 -0.2661 0.0156 53584TIP3 H131651 9.270 4.114 5.674 0.4033 0.0174 -0.0339 53584TIP3 H231652 9.210 4.241 5.618 -0.7232 -0.4740 0.0328 53585TIP3 OH231653 4.243 11.539 9.585 -0.0425 0.5470 0.0161 53585TIP3 H131654 4.165 11.488 9.604 -0.2922 0.9591 0.1010 53585TIP3 H231655 4.217 11.598 9.515 0.2011 0.6715 0.0293 53586TIP3 OH231656 11.469 6.468 2.768 -0.6598 0.4982 -0.1385 53586TIP3 H131657 11.380 6.450 2.798 -0.6735 0.3830 -0.2466 53586TIP3 H231658 11.470 6.562 2.751 -0.2079 0.8623 1.6889 53587TIP3 OH231659 4.425 2.200 10.856 -0.0242 -0.1080 -0.9955 53587TIP3 H131660 4.389 2.114 10.835 -0.6081 0.2752 -1.5929 53587TIP3 H231661 4.381 2.225 10.937 -1.3282 0.4649 -1.8482 53588TIP3 OH231662 3.933 10.328 1.957 0.4264 0.4997 0.6038 53588TIP3 H131663 3.893 10.367 1.879 -0.6974 -0.6012 0.5812 53588TIP3 H231664 3.907 10.235 1.952 -0.6099 0.6040 2.8441 53589TIP3 OH231665 10.675 11.568 1.373 0.0898 0.5975 0.6491 53589TIP3 H131666 10.750 11.572 1.315 -0.8064 1.3581 -0.5075 53589TIP3 H231667 10.676 11.480 1.409 2.4794 1.0874 1.9967 53590TIP3 OH231668 6.128 3.849 12.633 0.0077 -0.0883 0.0418 53590TIP3 H131669 6.123 3.929 12.684 0.7480 1.2346 -1.8590 53590TIP3 H231670 6.101 3.874 12.545 -0.3347 -2.0748 -0.4756 53591TIP3 OH231671 10.177 9.994 11.970 0.0440 -0.0859 0.5937 53591TIP3 H131672 10.092 9.950 11.962 -0.9203 1.4910 1.4546 53591TIP3 H231673 10.162 10.062 12.037 1.8044 0.6429 0.2967 53592TIP3 OH231674 5.462 8.319 11.713 -0.3866 0.2034 0.3827 53592TIP3 H131675 5.531 8.335 11.648 -1.1376 0.1077 -0.4611 53592TIP3 H231676 5.380 8.337 11.666 -0.9094 2.4745 1.9644 53593TIP3 OH231677 9.569 8.755 5.377 0.3860 -0.3823 0.3313 53593TIP3 H131678 9.481 8.718 5.386 0.4826 -1.3483 -2.0257 53593TIP3 H231679 9.558 8.847 5.399 -1.8029 0.0749 -2.1377 53594TIP3 OH231680 5.270 8.766 13.465 -0.7096 -0.4264 -0.2038 53594TIP3 H131681 5.197 8.813 13.426 1.2319 0.5935 -2.9460 53594TIP3 H231682 5.272 8.795 13.556 -2.1764 1.4840 -0.7230 53595TIP3 OH231683 10.081 3.829 11.884 -0.3459 0.2304 -0.1961 53595TIP3 H131684 10.107 3.766 11.952 -2.8842 1.1836 1.8629 53595TIP3 H231685 10.042 3.775 11.815 1.4399 -0.6968 -0.5451 53596TIP3 OH231686 8.458 10.785 12.640 -0.0093 -0.2252 0.5292 53596TIP3 H131687 8.520 10.720 12.607 -0.8465 -0.0337 -1.5687 53596TIP3 H231688 8.382 10.734 12.667 1.0200 -0.4730 3.2215 53597TIP3 OH231689 1.269 4.953 0.934 0.1387 -0.4967 0.9502 53597TIP3 H131690 1.263 4.963 1.029 1.4113 0.4463 0.9581 53597TIP3 H231691 1.180 4.928 0.907 0.3825 -3.6799 2.6565 53598TIP3 OH231692 4.974 2.097 0.959 0.6264 0.2463 -0.2929 53598TIP3 H131693 4.963 2.186 0.924 -0.2822 -0.1393 -1.0289 53598TIP3 H231694 5.042 2.106 1.026 0.8044 1.4288 -0.6059 53599TIP3 OH231695 8.342 4.749 2.203 -0.3498 0.1168 0.1168 53599TIP3 H131696 8.251 4.719 2.202 0.1085 -1.4042 -1.6587 53599TIP3 H231697 8.339 4.837 2.164 -0.9602 -0.3402 -0.9038 53600TIP3 OH231698 0.937 3.462 5.155 0.4900 0.6936 -0.2221 53600TIP3 H131699 0.905 3.509 5.077 -0.3306 -0.9217 -0.8995 53600TIP3 H231700 0.858 3.423 5.193 1.0235 0.6615 0.8819 53601TIP3 OH231701 7.771 7.173 0.883 0.2447 -0.1135 0.3792 53601TIP3 H131702 7.837 7.219 0.832 -0.5768 -2.3589 -3.0004 53601TIP3 H231703 7.819 7.135 0.957 1.9438 1.3247 0.0828 53602TIP3 OH231704 7.115 5.523 12.675 -0.4344 0.4756 0.5858 53602TIP3 H131705 7.091 5.430 12.676 1.0857 0.0583 1.7929 53602TIP3 H231706 7.091 5.553 12.588 -2.2451 -0.6876 0.6307 53603TIP3 OH231707 5.337 6.515 15.394 0.3764 0.1943 -0.3215 53603TIP3 H131708 5.274 6.506 15.323 0.0663 -0.9784 0.0714 53603TIP3 H231709 5.284 6.516 0.013 0.8084 -0.2002 -0.0187 53604TIP3 OH231710 7.942 9.247 0.388 0.7313 0.3694 0.0606 53604TIP3 H131711 7.960 9.334 0.353 0.6988 -0.4167 -2.0727 53604TIP3 H231712 7.937 9.191 0.311 -1.5319 -1.1328 1.1914 53605TIP3 OH231713 7.200 10.429 4.082 0.2157 -0.3669 -0.6815 53605TIP3 H131714 7.242 10.494 4.137 -1.6210 -1.0327 1.7066 53605TIP3 H231715 7.205 10.347 4.132 0.4608 -1.5741 -2.5574 53606TIP3 OH231716 10.650 9.259 10.973 0.1067 -0.1581 -0.6470 53606TIP3 H131717 10.662 9.164 10.977 -0.1898 -0.2001 -0.7141 53606TIP3 H231718 10.674 9.290 11.060 -1.2256 -0.4646 -0.1352 53607TIP3 OH231719 3.849 2.994 11.619 -0.5487 0.0599 -0.0421 53607TIP3 H131720 3.873 2.953 11.702 -0.7317 -0.1546 -0.0910 53607TIP3 H231721 3.932 3.009 11.575 -0.5105 -3.7475 -1.6863 53608TIP3 OH231722 0.539 7.006 14.784 0.2756 -0.8523 -0.0184 53608TIP3 H131723 0.523 6.933 14.845 -1.2354 0.5347 1.3265 53608TIP3 H231724 0.486 7.078 14.818 1.5023 0.8179 -1.4692 53609TIP3 OH231725 10.225 10.137 12.435 -0.2946 0.8598 -0.8842 53609TIP3 H131726 10.169 10.133 12.512 -1.7263 2.4212 -1.7613 53609TIP3 H231727 10.218 10.050 12.396 -0.2989 0.3467 0.2362 53610TIP3 OH231728 2.465 3.026 10.216 0.0429 -0.7917 0.0564 53610TIP3 H131729 2.416 3.000 10.138 -1.3279 -0.8416 0.8959 53610TIP3 H231730 2.397 3.043 10.282 1.0489 1.1920 0.6738 53611TIP3 OH231731 6.997 11.574 11.711 -0.6829 0.2696 0.5899 53611TIP3 H131732 7.052 11.562 11.788 1.6968 -1.0889 -1.1857 53611TIP3 H231733 7.048 11.632 11.654 -1.3634 -0.4474 -0.8103 53612TIP3 OH231734 7.178 8.783 12.692 -0.1623 0.3770 -0.0297 53612TIP3 H131735 7.204 8.710 12.636 -1.5104 -0.6332 0.6236 53612TIP3 H231736 7.096 8.815 12.654 -0.1422 0.8546 0.3123 53613TIP3 OH231737 1.586 9.882 12.365 0.1470 -0.7557 -0.3518 53613TIP3 H131738 1.654 9.948 12.355 1.1137 -2.0137 -2.7340 53613TIP3 H231739 1.629 9.811 12.414 -0.1692 -0.6050 0.1499 53614TIP3 OH231740 1.704 2.541 13.479 -0.3222 -0.0792 -0.0549 53614TIP3 H131741 1.631 2.487 13.447 -0.3296 -0.8109 1.1500 53614TIP3 H231742 1.779 2.514 13.426 -0.3810 -1.1106 0.3667 53615TIP3 OH231743 4.537 2.890 9.827 -0.2523 0.4998 0.4225 53615TIP3 H131744 4.516 2.873 9.735 -0.5881 0.4188 0.5111 53615TIP3 H231745 4.501 2.814 9.874 -1.7336 1.4097 0.8251 53616TIP3 OH231746 0.515 11.697 5.591 -0.0980 0.2491 0.0002 53616TIP3 H131747 0.545 11.637 5.659 1.3226 0.8386 -0.0704 53616TIP3 H231748 0.424 11.715 5.613 -0.4442 -1.6005 0.2511 53617TIP3 OH231749 9.276 3.744 1.823 0.3555 0.4248 0.1908 53617TIP3 H131750 9.210 3.743 1.754 2.8707 -1.4269 -2.4456 53617TIP3 H231751 9.288 3.837 1.843 -1.1481 0.9573 -1.1401 53618TIP3 OH231752 7.221 9.202 13.363 -0.2800 -0.0856 0.0467 53618TIP3 H131753 7.257 9.291 13.363 -0.6702 0.0750 0.0337 53618TIP3 H231754 7.293 9.147 13.330 -0.0081 0.2110 0.1369 53619TIP3 OH231755 9.831 11.082 10.609 0.1181 0.5895 0.2893 53619TIP3 H131756 9.897 11.061 10.674 0.1172 1.4307 0.5770 53619TIP3 H231757 9.754 11.108 10.660 -0.1333 0.5063 -0.0442 53620TIP3 OH231758 2.126 7.575 0.489 0.5394 0.0654 -0.2712 53620TIP3 H131759 2.143 7.504 0.427 1.7456 -0.4811 0.6551 53620TIP3 H231760 2.093 7.531 0.567 -1.1309 0.7693 -0.5347 53621TIP3 OH231761 7.948 0.314 0.743 0.2742 -0.4309 0.3804 53621TIP3 H131762 7.944 0.263 0.824 1.6050 -0.2086 0.6097 53621TIP3 H231763 8.032 0.359 0.747 0.5958 -0.7990 -1.3648 53622TIP3 OH231764 4.594 0.630 9.870 0.2235 -0.0513 0.8779 53622TIP3 H131765 4.523 0.680 9.909 -0.6881 -1.9232 1.7819 53622TIP3 H231766 4.666 0.693 9.860 -0.5189 1.2133 2.8248 53623TIP3 OH231767 6.862 0.027 9.595 0.4344 -0.2833 0.1511 53623TIP3 H131768 6.825 0.110 9.563 -0.6023 -0.1410 1.6051 53623TIP3 H231769 6.953 0.029 9.566 0.3220 1.1850 -0.2074 53624TIP3 OH231770 11.133 11.127 1.295 -0.2644 -0.3011 0.7647 53624TIP3 H131771 11.209 11.166 1.252 0.3870 0.2424 2.3244 53624TIP3 H231772 11.167 11.047 1.336 -0.5318 -0.0913 1.4141 53625TIP3 OH231773 6.359 2.930 3.324 -0.1915 0.0390 -1.0034 53625TIP3 H131774 6.343 3.007 3.380 -0.8408 -1.2133 0.6165 53625TIP3 H231775 6.309 2.860 3.366 1.1720 -1.5068 -1.8888 53626TIP3 OH231776 1.485 7.035 3.192 -0.1669 0.5962 0.6268 53626TIP3 H131777 1.468 7.089 3.270 -1.2007 0.3945 0.5551 53626TIP3 H231778 1.578 7.048 3.173 -0.0070 0.9949 1.6359 53627TIP3 OH231779 4.221 2.624 1.553 -0.0386 -0.2648 0.6216 53627TIP3 H131780 4.167 2.677 1.612 0.5727 1.4905 -0.3383 53627TIP3 H231781 4.241 2.682 1.480 -2.2755 -2.8897 -2.3231 53628TIP3 OH231782 4.703 6.815 0.038 -0.0412 -0.6366 0.3853 53628TIP3 H131783 4.607 6.815 0.046 0.0460 -3.1519 3.1697 53628TIP3 H231784 4.731 6.885 0.097 -0.1635 -1.8244 1.9191 53629TIP3 OH231785 8.878 12.051 3.192 0.0712 0.0534 -0.2412 53629TIP3 H131786 8.840 11.986 3.133 0.3985 -1.9392 1.6507 53629TIP3 H231787 8.972 12.035 3.187 0.0857 -0.3206 0.9903 53630TIP3 OH231788 3.839 9.505 2.516 -0.2023 -0.5061 0.2387 53630TIP3 H131789 3.801 9.574 2.462 0.3635 -1.2725 -1.1732 53630TIP3 H231790 3.918 9.544 2.554 -0.3644 -0.1041 0.1640 53631TIP3 OH231791 11.128 3.316 5.449 0.2417 -0.1567 1.0057 53631TIP3 H131792 11.129 3.385 5.515 -1.9407 0.7071 0.2532 53631TIP3 H231793 11.149 3.236 5.497 1.3769 0.8183 2.1860 53632TIP3 OH231794 8.238 1.527 14.308 -0.0203 0.2944 0.1141 53632TIP3 H131795 8.151 1.489 14.299 0.8627 -1.4632 -1.5730 53632TIP3 H231796 8.292 1.457 14.344 0.6704 1.4633 1.4527 53633TIP3 OH231797 8.233 11.237 10.543 0.1905 -0.2914 -0.2457 53633TIP3 H131798 8.146 11.200 10.558 1.0972 -2.3494 0.2429 53633TIP3 H231799 8.255 11.280 10.626 -0.0283 -0.4913 -0.0825 53634TIP3 OH231800 10.475 2.080 11.186 -0.4707 -0.1855 -0.4668 53634TIP3 H131801 10.541 2.012 11.170 0.0137 -0.1512 1.2023 53634TIP3 H231802 10.509 2.157 11.140 1.1814 0.0893 1.0870 53635TIP3 OH231803 11.600 9.783 13.570 -0.3610 0.0729 -0.6416 53635TIP3 H131804 11.526 9.804 13.628 -0.7912 -2.6931 -0.0447 53635TIP3 H231805 11.611 9.688 13.579 0.8929 -0.1576 -3.5587 53636TIP3 OH231806 3.666 10.697 15.328 0.2951 0.3436 -0.1494 53636TIP3 H131807 3.752 10.725 15.295 0.7369 -1.7903 -1.0059 53636TIP3 H231808 3.671 10.601 15.328 -1.8758 0.1844 0.3939 53637TIP3 OH231809 1.799 8.143 6.489 0.3900 0.4102 -0.6563 53637TIP3 H131810 1.811 8.198 6.412 2.1210 -0.3054 -0.9589 53637TIP3 H231811 1.712 8.105 6.479 1.2559 -1.1278 -3.2681 53638TIP3 OH231812 3.779 9.515 2.226 0.5432 0.2827 -0.1945 53638TIP3 H131813 3.697 9.467 2.237 -0.2665 0.6649 -3.5485 53638TIP3 H231814 3.766 9.597 2.275 -0.8616 0.1127 -0.2598 53639TIP3 OH231815 0.743 5.403 13.579 -0.0146 -0.3633 -0.1690 53639TIP3 H131816 0.702 5.356 13.651 0.2679 -1.1888 -0.5354 53639TIP3 H231817 0.711 5.493 13.588 -0.1125 -0.4935 0.8766 53640TIP3 OH231818 0.879 1.649 11.003 0.3514 0.0376 0.0865 53640TIP3 H131819 0.860 1.722 10.944 3.7957 1.3207 0.3038 53640TIP3 H231820 0.910 1.579 10.945 0.9551 0.2519 0.1431 53641TIP3 OH231821 1.449 9.328 1.412 -0.5420 -0.3451 0.5092 53641TIP3 H131822 1.484 9.405 1.366 -0.4289 -0.9125 -0.3631 53641TIP3 H231823 1.407 9.276 1.344 -0.4285 -1.1726 1.0603 53642TIP3 OH231824 9.999 8.749 13.061 -0.1410 -0.1935 -0.3719 53642TIP3 H131825 9.953 8.831 13.080 -0.8101 -0.3606 -1.1948 53642TIP3 H231826 10.075 8.749 13.120 -0.8956 0.3444 0.6228 53643TIP3 OH231827 0.632 6.804 11.121 -0.5515 -0.2801 0.2023 53643TIP3 H131828 0.558 6.789 11.063 1.0196 -0.6208 -1.8548 53643TIP3 H231829 0.701 6.837 11.063 0.8325 0.2568 2.0592 53644TIP3 OH231830 8.664 3.655 14.094 0.2698 -0.0108 0.3422 53644TIP3 H131831 8.641 3.645 14.187 -1.0033 -0.8299 -0.0298 53644TIP3 H231832 8.724 3.730 14.092 1.3673 -0.7729 1.9788 53645TIP3 OH231833 5.940 0.944 9.548 0.7746 -0.2172 0.7259 53645TIP3 H131834 5.871 0.904 9.495 1.8892 -0.3684 -0.6913 53645TIP3 H231835 5.902 1.026 9.579 0.0244 -0.1876 -0.2163 53646TIP3 OH231836 11.170 11.310 0.703 0.2993 0.8966 0.6271 53646TIP3 H131837 11.187 11.279 0.792 1.2248 2.0566 0.8800 53646TIP3 H231838 11.104 11.379 0.714 -1.7571 -0.8562 0.0684 53647TIP3 OH231839 1.248 2.655 11.913 -0.2595 0.7218 0.1554 53647TIP3 H131840 1.281 2.583 11.859 0.6627 0.1014 1.4514 53647TIP3 H231841 1.322 2.716 11.918 0.0551 0.2791 1.4800 53648TIP3 OH231842 11.567 10.793 5.108 0.3887 0.4840 0.4887 53648TIP3 H131843 11.500 10.733 5.141 1.8782 -0.2855 2.3387 53648TIP3 H231844 11.517 10.865 5.070 -1.4626 -1.0062 -0.0902 53649TIP3 OH231845 8.398 9.823 0.820 -0.1973 0.5729 0.1193 53649TIP3 H131846 8.336 9.895 0.815 0.2987 1.0385 0.5631 53649TIP3 H231847 8.367 9.768 0.892 -1.8446 -0.8958 -1.6170 53650TIP3 OH231848 3.131 3.259 13.408 -0.7041 0.4750 -0.4065 53650TIP3 H131849 3.055 3.202 13.395 -0.9406 0.2671 1.5472 53650TIP3 H231850 3.097 3.347 13.397 -0.8156 0.3369 -1.2710 53651TIP3 OH231851 6.116 4.093 10.968 0.7182 -0.6327 0.0392 53651TIP3 H131852 6.198 4.131 11.001 1.3603 -0.4916 -1.6222 53651TIP3 H231853 6.052 4.164 10.977 0.7664 -0.7362 1.3285 53652TIP3 OH231854 5.099 9.897 11.652 -0.1207 0.3773 -0.2755 53652TIP3 H131855 5.013 9.870 11.685 -0.6669 3.2195 0.8810 53652TIP3 H231856 5.154 9.904 11.730 0.5538 0.6422 -0.7667 53653TIP3 OH231857 0.996 4.524 10.318 0.4178 -0.2792 0.3247 53653TIP3 H131858 1.022 4.433 10.309 2.2682 0.2616 -0.2557 53653TIP3 H231859 0.988 4.556 10.229 0.5600 0.3165 0.5160 53654TIP3 OH231860 3.940 3.774 13.263 0.4506 -0.4361 0.0819 53654TIP3 H131861 3.887 3.736 13.334 -1.2873 -0.6837 -1.2714 53654TIP3 H231862 3.932 3.710 13.192 -0.3248 1.1680 -1.3390 53655TIP3 OH231863 4.896 10.449 15.069 -0.0963 0.1294 0.8355 53655TIP3 H131864 4.821 10.410 15.024 0.1761 0.1868 0.3190 53655TIP3 H231865 4.889 10.419 15.159 -0.9369 0.4137 0.8760 53656TIP3 OH231866 2.191 8.388 2.509 -0.5952 -0.5443 -0.0085 53656TIP3 H131867 2.242 8.312 2.539 0.1153 0.4875 1.4831 53656TIP3 H231868 2.197 8.383 2.413 1.3551 -1.1179 0.0830 53657TIP3 OH231869 6.510 3.047 12.995 0.3594 -0.1787 0.3713 53657TIP3 H131870 6.461 3.040 12.913 1.1149 -0.3890 -0.0735 53657TIP3 H231871 6.498 2.962 13.038 1.3592 -0.6945 -0.3376 53658TIP3 OH231872 3.298 0.464 15.368 0.2810 0.2340 0.1984 53658TIP3 H131873 3.271 0.518 15.442 -0.4918 -0.1126 0.1758 53658TIP3 H231874 3.224 0.405 15.353 1.0315 -0.7239 0.1223 53659TIP3 OH231875 4.546 8.716 4.120 -0.4825 -0.3632 -0.2025 53659TIP3 H131876 4.586 8.633 4.146 -0.0607 0.0975 0.6651 53659TIP3 H231877 4.499 8.745 4.198 0.4930 0.8719 -0.0462 53660TIP3 OH231878 1.468 9.962 2.304 0.2560 -0.2470 0.0945 53660TIP3 H131879 1.537 9.952 2.370 0.0337 1.0039 0.5393 53660TIP3 H231880 1.462 10.056 2.291 0.5246 -0.4813 -1.9722 53661TIP3 OH231881 4.562 5.428 4.703 0.0785 0.5266 0.2841 53661TIP3 H131882 4.519 5.513 4.700 -1.2409 -0.0489 1.7349 53661TIP3 H231883 4.490 5.364 4.703 1.0049 -0.5551 0.3650 53662TIP3 OH231884 8.090 6.084 14.996 -0.3925 -0.3643 -0.0991 53662TIP3 H131885 8.138 6.126 14.925 2.0448 0.9939 2.1891 53662TIP3 H231886 8.025 6.149 15.024 0.0550 -0.0691 0.2571 53663TIP3 OH231887 0.669 10.099 1.328 0.0877 -0.3649 0.0771 53663TIP3 H131888 0.735 10.041 1.366 0.0207 0.9788 2.4142 53663TIP3 H231889 0.717 10.148 1.261 1.7939 1.1669 2.2616 53664TIP3 OH231890 3.792 1.035 5.084 -0.3955 -0.5620 0.1227 53664TIP3 H131891 3.844 1.079 5.152 0.2155 -1.6055 0.3422 53664TIP3 H231892 3.845 1.040 5.005 -0.7796 -0.0145 -0.1109 53665TIP3 OH231893 8.059 8.072 10.224 0.1515 -0.4732 -0.5201 53665TIP3 H131894 8.023 8.157 10.248 -0.4353 -0.4348 -1.4772 53665TIP3 H231895 8.147 8.071 10.263 -0.1420 0.2243 0.1934 53666TIP3 OH231896 8.788 2.632 13.824 0.0508 -0.3805 -0.0088 53666TIP3 H131897 8.838 2.667 13.750 0.9373 0.7837 1.0845 53666TIP3 H231898 8.705 2.681 13.821 -0.1530 -0.7422 -0.5396 53667TIP3 OH231899 2.651 8.014 3.900 0.3065 -0.7619 -0.0295 53667TIP3 H131900 2.570 8.039 3.945 0.9915 -1.2920 1.5837 53667TIP3 H231901 2.697 8.096 3.885 0.0604 -0.5756 0.2303 53668TIP3 OH231902 5.177 8.090 0.680 -0.1263 0.1720 -0.1204 53668TIP3 H131903 5.135 8.025 0.624 1.2737 -0.2132 -0.7822 53668TIP3 H231904 5.105 8.135 0.724 -1.1414 -1.7882 0.3251 53669TIP3 OH231905 2.475 0.121 3.965 -0.4048 0.0583 -0.0760 53669TIP3 H131906 2.545 0.110 3.901 0.5269 1.6502 0.6050 53669TIP3 H231907 2.516 0.102 4.049 -0.9092 0.5452 0.2900 53670TIP3 OH231908 2.159 11.402 5.359 0.1087 0.0136 -0.0816 53670TIP3 H131909 2.243 11.387 5.316 0.7717 0.3043 1.0683 53670TIP3 H231910 2.153 11.331 5.423 -0.0876 0.5337 0.4760 53671TIP3 OH231911 10.451 4.378 10.947 0.2526 -0.1342 0.2936 53671TIP3 H131912 10.442 4.303 10.889 -0.3395 1.0810 -1.2548 53671TIP3 H231913 10.363 4.413 10.956 0.8237 1.7561 -0.9740 53672TIP3 OH231914 7.338 1.342 10.847 -0.3219 -0.2170 0.3834 53672TIP3 H131915 7.394 1.411 10.810 -0.0683 -1.2224 -1.2066 53672TIP3 H231916 7.400 1.272 10.870 -0.7385 -0.5499 0.4911 53673TIP3 OH231917 1.346 10.390 15.277 -0.1059 -0.0207 0.0537 53673TIP3 H131918 1.329 10.391 15.372 -0.1859 0.6311 0.0378 53673TIP3 H231919 1.408 10.461 15.263 -1.0261 0.6962 -0.5432 53674TIP3 OH231920 5.959 2.442 12.029 0.0393 -0.2579 -0.3397 53674TIP3 H131921 5.890 2.474 12.088 -0.2185 -0.4871 -0.5162 53674TIP3 H231922 5.951 2.346 12.032 1.4830 -0.3813 1.0155 53675TIP3 OH231923 1.694 7.845 3.424 0.1426 -0.3150 -0.5676 53675TIP3 H131924 1.740 7.866 3.505 -1.5201 3.2162 -0.3435 53675TIP3 H231925 1.751 7.783 3.379 2.8575 0.3640 1.6696 53676TIP3 OH231926 0.306 10.630 13.069 -0.1441 0.5792 -0.1653 53676TIP3 H131927 0.372 10.597 13.008 0.3311 0.2394 0.5226 53676TIP3 H231928 0.356 10.677 13.136 -0.7652 2.4013 -0.8876 53677TIP3 OH231929 0.164 3.092 13.273 0.0302 -0.3168 0.0988 53677TIP3 H131930 0.087 3.060 13.318 0.2783 -0.9649 0.0776 53677TIP3 H231931 0.223 3.016 13.269 0.5426 0.0842 -0.1470 53678TIP3 OH231932 11.499 1.022 14.710 0.6950 0.1492 0.6542 53678TIP3 H131933 11.486 1.108 14.671 -0.1185 -0.4994 -0.5549 53678TIP3 H231934 11.540 1.040 14.795 -0.2213 1.7685 0.7856 53679TIP3 OH231935 6.490 0.433 9.604 0.4607 -0.2486 0.1631 53679TIP3 H131936 6.554 0.393 9.664 0.1974 -0.7165 0.1348 53679TIP3 H231937 6.422 0.469 9.662 1.2960 1.2809 0.2690 53680TIP3 OH231938 4.653 9.693 9.449 -0.8776 -0.2039 0.2074 53680TIP3 H131939 4.561 9.668 9.450 -0.1176 -3.5583 0.4515 53680TIP3 H231940 4.698 9.614 9.417 1.9965 0.9505 1.0873 53681TIP3 OH231941 0.811 11.014 14.087 -0.2764 -0.3299 0.1553 53681TIP3 H131942 0.813 10.961 14.167 -1.5850 1.4578 1.4516 53681TIP3 H231943 0.766 10.960 14.023 0.4413 -1.6413 0.7210 53682TIP3 OH231944 7.217 4.847 10.846 0.4704 -0.1790 0.0914 53682TIP3 H131945 7.202 4.859 10.940 1.8122 -1.2724 0.4893 53682TIP3 H231946 7.251 4.931 10.815 1.4449 -0.2413 0.9269 53683TIP3 OH231947 1.344 9.293 11.423 0.4046 0.2554 0.2176 53683TIP3 H131948 1.290 9.243 11.362 -0.1943 0.0406 0.9043 53683TIP3 H231949 1.430 9.252 11.419 0.7753 1.1103 -1.4980 53684TIP3 OH231950 9.830 6.196 11.123 0.0293 -0.3234 0.4106 53684TIP3 H131951 9.858 6.163 11.038 -0.1034 0.7551 -0.0744 53684TIP3 H231952 9.735 6.201 11.117 0.0130 -0.3348 0.6518 53685TIP3 OH231953 6.958 11.609 3.783 -0.4522 -0.0157 -0.4259 53685TIP3 H131954 6.949 11.536 3.845 -1.5761 1.5767 1.3729 53685TIP3 H231955 6.911 11.681 3.823 -0.0316 1.5243 -2.5243 53686TIP3 OH231956 0.969 3.613 6.558 0.2234 -0.4497 0.6830 53686TIP3 H131957 1.039 3.631 6.496 -1.8791 -1.1270 -2.0513 53686TIP3 H231958 0.903 3.680 6.540 -1.1042 -1.5935 1.0954 53687TIP3 OH231959 1.929 0.399 0.974 0.3510 -0.1637 0.7947 53687TIP3 H131960 1.981 0.375 0.897 1.4612 0.2710 1.3740 53687TIP3 H231961 1.847 0.351 0.965 0.8375 -0.8292 -0.1882 53688TIP3 OH231962 11.571 9.866 5.071 0.5416 0.1890 -0.2618 53688TIP3 H131963 11.641 9.916 5.112 1.8901 -1.3633 -0.5344 53688TIP3 H231964 11.611 9.781 5.052 -1.7549 -1.1910 0.6440 53689TIP3 OH231965 2.974 1.265 0.276 -0.2173 0.3047 -0.0595 53689TIP3 H131966 3.035 1.337 0.258 -0.7332 0.2836 -2.2477 53689TIP3 H231967 3.022 1.206 0.334 0.5935 1.8817 0.9529 53690TIP3 OH231968 3.861 0.634 11.393 0.8947 0.1642 -1.0807 53690TIP3 H131969 3.934 0.653 11.333 -0.1857 2.7410 -1.7017 53690TIP3 H231970 3.865 0.703 11.459 -0.0622 -0.5948 -0.1895 53691TIP3 OH231971 6.640 7.408 11.908 0.1760 -0.2086 0.4854 53691TIP3 H131972 6.662 7.500 11.924 -2.4683 0.4669 0.5955 53691TIP3 H231973 6.606 7.376 11.991 0.4042 -1.1161 0.2462 53692TIP3 OH231974 4.883 11.217 5.094 -0.1059 0.7595 -0.3104 53692TIP3 H131975 4.913 11.148 5.035 -0.2145 1.2063 -0.9020 53692TIP3 H231976 4.815 11.176 5.147 0.6722 0.0746 0.2004 53693TIP3 OH231977 10.411 3.634 11.773 0.2929 0.0278 0.4213 53693TIP3 H131978 10.408 3.586 11.691 -0.4543 -0.6769 0.8466 53693TIP3 H231979 10.393 3.725 11.749 -0.0143 -0.1918 -0.1800 53694TIP3 OH231980 10.774 10.088 0.418 0.7847 0.2279 -0.1970 53694TIP3 H131981 10.831 10.014 0.397 1.3933 0.2420 1.2857 53694TIP3 H231982 10.830 10.165 0.406 0.8298 0.2958 0.4360 53695TIP3 OH231983 4.048 7.969 14.244 0.6226 0.1968 -0.9206 53695TIP3 H131984 3.977 8.032 14.258 0.7230 0.1669 -0.2238 53695TIP3 H231985 4.048 7.915 14.323 1.6540 0.4299 -0.7458 53696TIP3 OH231986 12.099 3.361 10.483 -0.2067 0.6853 0.0545 53696TIP3 H131987 0.038 3.291 10.501 -1.9790 -0.8370 0.6180 53696TIP3 H231988 12.113 3.425 10.553 -1.3510 -1.1532 2.0699 53697TIP3 OH231989 7.461 8.037 13.923 0.3859 0.1777 0.0904 53697TIP3 H131990 7.550 8.003 13.926 0.2216 -0.2907 -0.1863 53697TIP3 H231991 7.449 8.066 13.832 0.6474 1.3354 0.4057 53698TIP3 OH231992 4.862 3.085 3.727 0.5237 -0.3319 -0.6883 53698TIP3 H131993 4.828 3.015 3.782 -0.1974 1.1771 0.9009 53698TIP3 H231994 4.950 3.102 3.761 0.2476 0.3030 -0.2640 53699TIP3 OH231995 5.984 4.600 0.451 -0.1254 -0.5056 -0.6501 53699TIP3 H131996 5.937 4.572 0.373 -0.6085 0.3227 -0.6755 53699TIP3 H231997 5.930 4.671 0.487 0.7733 0.0308 -0.3180 53700TIP3 OH231998 0.368 2.523 11.239 -0.0928 0.1364 -0.1770 53700TIP3 H131999 0.310 2.558 11.307 0.1714 0.3668 -0.0655 53700TIP3 H232000 0.338 2.566 11.158 1.0616 1.6725 0.1602 53701TIP3 OH232001 0.439 3.217 13.402 -0.6948 -0.3929 0.5614 53701TIP3 H132002 0.390 3.152 13.353 -1.0615 0.1653 0.1688 53701TIP3 H232003 0.519 3.230 13.351 0.2121 -1.8029 1.5580 53702TIP3 OH232004 2.247 3.209 11.260 -0.7796 0.5509 -0.3869 53702TIP3 H132005 2.186 3.137 11.245 -0.2442 -0.1629 0.7398 53702TIP3 H232006 2.191 3.286 11.271 -1.5492 -0.1851 1.2013 53703TIP3 OH232007 2.420 11.652 10.411 -0.3849 -0.1396 -0.0749 53703TIP3 H132008 2.382 11.580 10.461 -2.2063 0.1586 -0.9584 53703TIP3 H232009 2.451 11.610 10.330 0.2842 -0.2076 0.2042 53704TIP3 OH232010 7.932 9.900 1.074 0.4187 0.4115 0.1770 53704TIP3 H132011 8.025 9.910 1.094 0.7024 -1.9461 0.3054 53704TIP3 H232012 7.893 9.869 1.156 -0.2927 0.4071 -0.1572 53705TIP3 OH232013 1.210 8.318 4.306 -0.4283 -0.0559 -0.1454 53705TIP3 H132014 1.263 8.368 4.244 0.6538 -0.0936 0.7135 53705TIP3 H232015 1.157 8.384 4.352 0.7838 0.2990 0.7858 53706TIP3 OH232016 3.890 7.436 14.491 0.0980 -0.4142 -0.0560 53706TIP3 H132017 3.810 7.480 14.466 -0.5091 -0.5346 1.5461 53706TIP3 H232018 3.888 7.352 14.444 -1.3690 -0.9654 0.9237 53707TIP3 OH232019 4.639 10.153 2.071 -0.3737 0.0714 -0.0999 53707TIP3 H132020 4.639 10.182 2.162 -0.6041 -0.3528 0.0378 53707TIP3 H232021 4.549 10.165 2.041 -0.1837 0.7088 -0.4385 53708TIP3 OH232022 10.904 1.808 1.872 -0.8066 0.2856 -0.1876 53708TIP3 H132023 10.912 1.811 1.776 1.1397 2.0031 -0.0559 53708TIP3 H232024 10.966 1.740 1.898 1.3995 2.2184 -0.0457 53709TIP3 OH232025 4.357 5.055 12.627 -0.0338 0.2161 -0.4232 53709TIP3 H132026 4.432 5.059 12.568 -1.2893 -0.1817 -2.1368 53709TIP3 H232027 4.325 4.965 12.619 -0.3395 0.2021 0.7598 53710TIP3 OH232028 7.516 0.860 14.367 0.5688 0.5080 -0.2426 53710TIP3 H132029 7.491 0.777 14.407 1.2202 0.8862 1.0280 53710TIP3 H232030 7.439 0.916 14.377 1.0664 0.9395 1.5443 53711TIP3 OH232031 2.741 0.915 14.608 0.5952 -0.0027 -0.0964 53711TIP3 H132032 2.832 0.885 14.610 0.8763 0.8448 0.5372 53711TIP3 H232033 2.747 1.009 14.629 -0.2071 0.5787 -2.1965 53712TIP3 OH232034 4.454 11.615 11.262 -0.3550 -0.2227 -0.0787 53712TIP3 H132035 4.445 11.703 11.225 1.2967 -0.5949 -1.5330 53712TIP3 H232036 4.386 11.609 11.328 -2.0514 1.2945 -1.5945 53713TIP3 OH232037 10.354 6.168 4.470 0.0266 -0.1103 -0.0434 53713TIP3 H132038 10.367 6.107 4.542 3.6437 -0.1491 -0.5433 53713TIP3 H232039 10.310 6.243 4.509 -1.0942 -1.4702 1.4095 53714TIP3 OH232040 7.627 6.826 9.235 0.4115 -0.3566 0.0553 53714TIP3 H132041 7.679 6.752 9.267 -0.7651 -1.9518 -1.5042 53714TIP3 H232042 7.690 6.882 9.191 0.8489 -2.7761 -2.7205 53715TIP3 OH232043 1.152 9.916 14.808 -0.1020 1.1638 0.4280 53715TIP3 H132044 1.093 9.929 14.882 1.3177 0.9670 1.6444 53715TIP3 H232045 1.178 9.824 14.815 0.4928 1.2974 0.0417 53716TIP3 OH232046 1.609 9.212 3.522 -0.2146 0.1226 -0.3699 53716TIP3 H132047 1.572 9.153 3.456 -0.4829 -1.0957 0.8362 53716TIP3 H232048 1.662 9.274 3.471 -0.9415 -0.3656 -1.7799 53717TIP3 OH232049 7.980 11.756 14.773 -0.3534 -0.2313 0.2081 53717TIP3 H132050 7.886 11.744 14.770 -0.3463 -0.1643 -0.3436 53717TIP3 H232051 8.014 11.705 14.699 -0.1724 1.6814 -1.1067 53718TIP3 OH232052 0.293 2.255 6.002 -0.4123 -0.0107 -0.1273 53718TIP3 H132053 0.382 2.242 6.032 -0.4762 0.3590 0.2305 53718TIP3 H232054 0.300 2.321 5.933 -0.1808 -1.3510 -1.4240 53719TIP3 OH232055 11.706 11.918 5.401 -0.1684 -0.1701 -0.2773 53719TIP3 H132056 11.713 11.983 5.471 1.2566 0.9437 -1.3977 53719TIP3 H232057 11.635 11.860 5.429 0.5464 0.0403 2.2389 53720TIP3 OH232058 9.995 11.714 2.454 -0.2582 -0.4208 -0.1734 53720TIP3 H132059 10.034 11.755 2.531 -0.8594 -0.2888 0.0734 53720TIP3 H232060 9.991 11.784 2.388 1.0685 -0.7638 -0.6378 53721TIP3 OH232061 0.078 1.335 14.667 0.0639 0.1335 0.2655 53721TIP3 H132062 0.149 1.328 14.732 -1.6090 1.7140 2.4445 53721TIP3 H232063 0.103 1.410 14.613 1.3837 -1.0727 -0.8580 53722TIP3 OH232064 1.379 6.291 13.489 0.4475 -0.1446 -0.4619 53722TIP3 H132065 1.462 6.243 13.479 -0.4326 -1.4664 -1.9017 53722TIP3 H232066 1.405 6.381 13.504 2.1666 -0.4825 -1.1709 53723TIP3 OH232067 4.035 3.373 5.564 -0.3417 -0.5926 0.2461 53723TIP3 H132068 3.942 3.396 5.571 -0.1426 0.1517 0.5757 53723TIP3 H232069 4.078 3.456 5.542 -0.2574 -1.6317 -4.6898 53724TIP3 OH232070 1.125 8.336 13.356 0.3482 0.3592 -0.3184 53724TIP3 H132071 1.206 8.385 13.342 -0.0773 0.2906 -4.1502 53724TIP3 H232072 1.149 8.245 13.343 0.0336 0.0802 0.8900 53725TIP3 OH232073 10.056 9.206 4.172 -0.6036 0.0867 -0.1600 53725TIP3 H132074 10.045 9.298 4.197 1.7273 -0.1329 2.0039 53725TIP3 H232075 9.991 9.160 4.225 -0.4932 0.3086 0.1727 53726TIP3 OH232076 8.641 3.547 12.916 0.3525 -0.0157 0.4477 53726TIP3 H132077 8.623 3.640 12.929 -2.8487 -0.6554 1.5583 53726TIP3 H232078 8.732 3.536 12.944 0.8760 2.7606 0.1381 53727TIP3 OH232079 3.216 0.803 6.007 -0.3166 -0.3858 0.2427 53727TIP3 H132080 3.206 0.867 6.078 -1.0851 -0.8256 0.5469 53727TIP3 H232081 3.288 0.837 5.954 -1.6164 1.5320 -0.4278 53728TIP3 OH232082 9.619 11.113 9.731 0.2467 -0.1470 -0.7460 53728TIP3 H132083 9.649 11.137 9.644 0.2407 -2.9318 -1.6306 53728TIP3 H232084 9.694 11.131 9.788 1.3942 -1.0746 -1.8773 53729TIP3 OH232085 10.836 7.556 13.450 -0.4935 -0.4668 -0.2597 53729TIP3 H132086 10.834 7.477 13.504 2.2277 -1.3958 -1.3459 53729TIP3 H232087 10.828 7.628 13.513 0.9039 -1.5366 1.2311 53730TIP3 OH232088 3.808 2.615 3.763 -0.3650 0.2387 -0.6497 53730TIP3 H132089 3.735 2.645 3.709 -2.1519 -1.3372 0.7485 53730TIP3 H232090 3.791 2.521 3.776 0.4777 0.3523 1.8019 53731TIP3 OH232091 3.527 10.961 0.832 -0.4492 0.2573 0.1532 53731TIP3 H132092 3.565 11.047 0.848 0.7884 -0.1539 -0.4445 53731TIP3 H232093 3.441 10.979 0.795 0.7130 1.3025 -2.2401 53732TIP3 OH232094 7.285 3.972 5.055 -0.0260 0.3907 -0.0540 53732TIP3 H132095 7.294 3.888 5.010 0.2517 0.6682 -0.5283 53732TIP3 H232096 7.335 3.962 5.135 -1.5943 -0.5613 0.8566 53733TIP3 OH232097 3.515 1.642 15.371 0.0172 0.3754 0.5308 53733TIP3 H132098 3.422 1.634 15.347 0.1830 -0.0164 -0.0091 53733TIP3 H232099 3.518 1.618 0.002 -0.4040 0.2983 0.5275 53734TIP3 OH232100 1.042 3.883 9.669 0.2764 -0.7281 -0.3592 53734TIP3 H132101 1.066 3.793 9.690 1.2631 -0.2696 0.5771 53734TIP3 H232102 0.959 3.898 9.716 1.3055 -0.4327 1.4673 53735TIP3 OH232103 10.135 7.321 11.535 0.2307 -0.3166 -0.2529 53735TIP3 H132104 10.152 7.245 11.590 0.6525 -1.4245 -1.8513 53735TIP3 H232105 10.064 7.367 11.579 -1.1600 -2.5118 -0.0758 53736TIP3 OH232106 11.287 4.896 13.356 0.2561 0.0312 -0.0206 53736TIP3 H132107 11.248 4.813 13.382 0.7430 -0.4717 -0.8610 53736TIP3 H232108 11.378 4.889 13.385 0.6188 -0.2461 -1.1861 53737TIP3 OH232109 6.652 5.892 10.577 0.1151 -0.3119 0.1404 53737TIP3 H132110 6.695 5.978 10.568 -1.3791 0.3432 -1.1754 53737TIP3 H232111 6.689 5.840 10.505 -1.0766 0.1995 -0.8879 53738TIP3 OH232112 8.938 10.293 11.795 0.5383 0.1610 0.3517 53738TIP3 H132113 9.026 10.278 11.759 0.9306 2.3897 0.2686 53738TIP3 H232114 8.896 10.351 11.732 -0.4697 0.3155 1.1470 53739TIP3 OH232115 0.971 10.733 12.907 -0.3800 0.1382 -0.0602 53739TIP3 H132116 0.880 10.725 12.934 -0.1483 0.3139 0.8079 53739TIP3 H232117 1.007 10.645 12.917 -0.5722 -0.0339 -0.8614 53740TIP3 OH232118 3.832 6.597 4.031 -0.0500 0.5760 0.9221 53740TIP3 H132119 3.903 6.587 3.969 -0.7937 -2.3105 0.3874 53740TIP3 H232120 3.865 6.659 4.096 2.1035 0.9293 -0.4170 53741TIP3 OH232121 11.081 0.274 9.549 0.1280 0.5574 0.1300 53741TIP3 H132122 11.154 0.319 9.593 0.8905 -0.6996 0.2001 53741TIP3 H232123 11.091 0.297 9.457 -0.2087 1.4915 0.3202 53742TIP3 OH232124 2.597 8.183 14.780 0.4659 -0.8047 0.1909 53742TIP3 H132125 2.619 8.093 14.759 -1.9294 -1.6016 0.8246 53742TIP3 H232126 2.656 8.236 14.726 -0.0447 -2.7284 -2.4099 53743TIP3 OH232127 10.939 5.372 2.281 -0.3189 0.0579 -0.0363 53743TIP3 H132128 10.867 5.329 2.234 -0.3044 -1.6469 1.3900 53743TIP3 H232129 11.018 5.342 2.237 -0.3789 0.0497 -0.1400 53744TIP3 OH232130 8.160 2.784 1.258 -0.0526 0.1004 -0.1196 53744TIP3 H132131 8.091 2.794 1.324 -0.2063 -0.9487 -0.0979 53744TIP3 H232132 8.139 2.849 1.191 -1.1358 -0.2776 -0.1648 53745TIP3 OH232133 5.326 1.759 3.605 -0.4049 -0.1664 0.7952 53745TIP3 H132134 5.241 1.766 3.649 0.1679 0.0630 1.9133 53745TIP3 H232135 5.388 1.793 3.669 0.4189 0.5939 -0.3902 53746TIP3 OH232136 3.845 5.256 13.619 -0.1878 -0.1604 -0.3091 53746TIP3 H132137 3.918 5.223 13.566 1.0841 -0.0493 1.3111 53746TIP3 H232138 3.814 5.333 13.571 2.3526 1.2325 0.1229 53747TIP3 OH232139 4.619 7.253 13.190 -0.4161 -0.5078 -0.0804 53747TIP3 H132140 4.570 7.297 13.120 -2.1181 -1.2247 0.6117 53747TIP3 H232141 4.655 7.175 13.148 1.2562 0.6302 -0.9019 53748TIP3 OH232142 2.017 7.964 15.350 0.5262 0.2961 -0.3146 53748TIP3 H132143 2.058 7.969 15.437 2.1894 0.5487 -1.0783 53748TIP3 H232144 2.001 8.055 15.326 2.2022 0.3933 -1.2069 53749TIP3 OH232145 0.955 11.133 14.986 0.0891 -0.2083 -0.4636 53749TIP3 H132146 0.988 11.188 15.057 0.1556 -1.5096 0.5604 53749TIP3 H232147 1.024 11.134 14.920 0.6810 -0.1847 0.1495 53750TIP3 OH232148 10.918 0.636 2.843 -0.1054 -0.3431 0.3607 53750TIP3 H132149 10.872 0.567 2.892 0.1780 -0.6549 0.1967 53750TIP3 H232150 10.986 0.667 2.904 -1.3659 1.0690 1.1145 53751TIP3 OH232151 3.292 8.505 10.731 -0.0466 0.0533 -0.4020 53751TIP3 H132152 3.385 8.511 10.756 -0.2747 -1.5443 0.9696 53751TIP3 H232153 3.282 8.417 10.695 -1.0960 0.1259 -0.3204 53752TIP3 OH232154 1.156 2.154 11.626 0.3751 -0.3859 0.2381 53752TIP3 H132155 1.069 2.132 11.658 -0.0844 1.3554 0.3020 53752TIP3 H232156 1.215 2.120 11.693 -0.4379 0.9013 1.6821 53753TIP3 OH232157 9.478 10.222 1.088 -0.9147 -0.1929 -0.1149 53753TIP3 H132158 9.415 10.290 1.065 -0.0367 0.1527 -1.6309 53753TIP3 H232159 9.426 10.141 1.087 -1.5358 0.1941 -0.3996 53754TIP3 OH232160 6.153 4.006 13.989 -0.2838 0.1005 0.2065 53754TIP3 H132161 6.244 4.035 13.996 -0.0858 -0.4157 -0.1678 53754TIP3 H232162 6.141 3.988 13.895 -0.9000 0.5857 0.1896 53755TIP3 OH232163 10.478 9.771 12.163 -0.8620 -0.5075 0.0814 53755TIP3 H132164 10.420 9.703 12.128 -0.0837 -1.2052 0.1256 53755TIP3 H232165 10.462 9.847 12.107 -2.2480 -0.4955 0.4624 53756TIP3 OH232166 7.061 8.880 3.546 0.1315 0.0528 0.6831 53756TIP3 H132167 7.002 8.937 3.594 -0.5019 0.7161 -0.8299 53756TIP3 H232168 7.148 8.918 3.559 -0.1491 0.7338 0.5656 53757TIP3 OH232169 8.654 1.792 1.628 0.3023 -0.2500 0.2391 53757TIP3 H132170 8.689 1.869 1.583 0.7415 -1.2579 -1.2329 53757TIP3 H232171 8.722 1.767 1.691 2.9743 -2.7558 -3.2336 53758TIP3 OH232172 5.498 2.436 0.310 0.2644 -0.1735 0.4484 53758TIP3 H132173 5.458 2.392 0.385 -0.1554 -2.4986 -1.0321 53758TIP3 H232174 5.590 2.410 0.313 0.2843 -0.1258 0.2754 53759TIP3 OH232175 7.310 9.287 4.407 0.0664 -0.5967 0.2185 53759TIP3 H132176 7.361 9.352 4.358 -0.0286 -0.0877 0.7685 53759TIP3 H232177 7.258 9.340 4.468 -2.0055 -1.0279 -1.1172 53760TIP3 OH232178 0.388 5.847 5.971 0.1643 0.3882 -0.5884 53760TIP3 H132179 0.465 5.891 6.006 -0.4921 1.5828 -0.5685 53760TIP3 H232180 0.386 5.762 6.014 1.3253 0.4469 -0.4100 53761TIP3 OH232181 8.170 10.058 1.173 -0.3664 0.2699 -0.4417 53761TIP3 H132182 8.162 10.135 1.229 -2.3125 1.6770 -2.4827 53761TIP3 H232183 8.217 9.994 1.227 0.0706 2.3576 1.8394 53762TIP3 OH232184 9.842 8.728 1.305 -0.2180 -0.3941 -0.3831 53762TIP3 H132185 9.800 8.779 1.236 1.6103 -0.4377 -1.5838 53762TIP3 H232186 9.864 8.792 1.372 -2.9124 -0.4889 0.7327 53763TIP3 OH232187 11.809 0.655 2.261 0.1966 0.0795 0.1861 53763TIP3 H132188 11.898 0.688 2.275 -0.7778 1.7916 3.2132 53763TIP3 H232189 11.759 0.732 2.233 -0.7193 -0.4335 0.3736 53764TIP3 OH232190 8.732 3.184 0.633 0.4968 -0.5399 -0.1744 53764TIP3 H132191 8.693 3.103 0.664 2.4472 -1.9157 -1.0985 53764TIP3 H232192 8.804 3.201 0.693 1.0344 -0.3459 -0.8553 53765TIP3 OH232193 1.006 0.186 3.976 0.0811 0.0654 0.0369 53765TIP3 H132194 1.081 0.237 4.006 -0.8579 2.4445 -1.3107 53765TIP3 H232195 1.013 0.187 3.881 -1.5258 0.2030 -0.1152 53766TIP3 OH232196 9.740 4.957 13.790 -0.2599 0.3353 0.6658 53766TIP3 H132197 9.738 4.876 13.739 -2.7320 0.9480 -0.3490 53766TIP3 H232198 9.649 4.976 13.810 0.3265 2.3581 1.7552 53767TIP3 OH232199 9.650 11.322 13.162 -0.0207 0.1847 -0.1161 53767TIP3 H132200 9.608 11.407 13.171 1.1590 0.6698 1.1756 53767TIP3 H232201 9.654 11.287 13.251 -0.8521 -1.4276 -0.6655 53768TIP3 OH232202 9.953 6.706 13.656 -0.3455 0.1049 -0.3034 53768TIP3 H132203 10.011 6.631 13.666 0.0202 0.5051 0.7402 53768TIP3 H232204 9.890 6.698 13.727 0.0539 1.0838 0.1874 53769TIP3 OH232205 7.285 1.226 12.733 0.0565 0.4426 0.3884 53769TIP3 H132206 7.192 1.204 12.722 0.1363 0.1579 0.2630 53769TIP3 H232207 7.307 1.272 12.652 0.6349 -1.6283 -0.7047 53770TIP3 OH232208 2.396 5.005 12.300 -0.4955 -0.4538 -0.3894 53770TIP3 H132209 2.400 5.091 12.341 -1.5137 -0.0931 -0.9865 53770TIP3 H232210 2.485 4.970 12.306 -0.1017 0.5912 -0.0409 53771TIP3 OH232211 9.109 9.609 13.366 -0.4366 0.2045 0.9391 53771TIP3 H132212 9.062 9.690 13.385 -0.7706 -0.1509 1.6657 53771TIP3 H232213 9.135 9.617 13.274 1.2227 1.9832 1.4866 53772TIP3 OH232214 2.372 3.216 3.597 -0.1995 -0.2650 0.2856 53772TIP3 H132215 2.453 3.207 3.647 -2.3163 -0.1205 4.1709 53772TIP3 H232216 2.379 3.301 3.555 1.8092 -0.4631 0.1381 53773TIP3 OH232217 3.841 9.918 10.916 -0.2212 0.0621 0.3282 53773TIP3 H132218 3.797 9.896 10.998 -1.4354 0.5209 -0.1703 53773TIP3 H232219 3.771 9.918 10.850 0.4335 1.3038 -0.4115 53774TIP3 OH232220 9.905 4.843 3.412 -0.6694 0.5563 -0.0795 53774TIP3 H132221 9.991 4.885 3.414 -0.2371 -0.3143 0.7651 53774TIP3 H232222 9.912 4.774 3.478 -1.9407 0.3189 -0.1854 53775TIP3 OH232223 11.615 1.317 1.193 0.7394 0.0470 -0.0330 53775TIP3 H132224 11.670 1.335 1.117 0.5900 -0.4690 -0.2726 53775TIP3 H232225 11.666 1.348 1.268 0.8403 0.6584 -0.3504 53776TIP3 OH232226 4.341 6.397 14.960 0.0791 0.2858 -0.3863 53776TIP3 H132227 4.246 6.398 14.966 0.1329 -0.1101 0.6202 53776TIP3 H232228 4.359 6.431 14.872 -0.9229 1.9567 -0.0050 53777TIP3 OH232229 9.072 1.609 11.153 1.1138 0.5452 -0.5622 53777TIP3 H132230 9.080 1.670 11.079 1.7252 0.5356 -0.5031 53777TIP3 H232231 9.126 1.535 11.129 -1.1343 -0.8954 -1.5354 53778TIP3 OH232232 8.094 11.621 2.616 0.2832 0.2377 -0.2347 53778TIP3 H132233 8.060 11.649 2.701 2.4809 0.6866 0.5629 53778TIP3 H232234 8.048 11.677 2.553 -0.4067 0.8370 0.7553 53779TIP3 OH232235 4.551 10.783 0.943 0.0451 0.0164 0.0811 53779TIP3 H132236 4.547 10.852 0.877 0.5676 0.7839 0.8433 53779TIP3 H232237 4.644 10.775 0.964 0.1787 -1.9054 -1.0002 53780TIP3 OH232238 1.457 11.522 15.190 -0.1732 0.1767 0.3188 53780TIP3 H132239 1.552 11.516 15.182 -0.1474 1.7062 -1.2194 53780TIP3 H232240 1.443 11.592 15.254 -0.2075 1.2956 -0.8697 53781TIP3 OH232241 4.385 1.124 4.289 -0.0676 0.1667 -0.6364 53781TIP3 H132242 4.416 1.133 4.199 2.5689 -1.3247 0.0282 53781TIP3 H232243 4.437 1.052 4.325 -1.5090 0.3001 1.8927 53782TIP3 OH232244 8.809 6.244 11.410 0.3404 -0.3006 -0.4155 53782TIP3 H132245 8.794 6.338 11.412 0.5575 -0.2742 1.7806 53782TIP3 H232246 8.887 6.231 11.465 1.1700 -1.6409 -1.8121 53783TIP3 OH232247 6.824 9.545 3.654 -0.0766 1.4143 -0.2727 53783TIP3 H132248 6.889 9.488 3.612 0.4866 1.2061 0.8356 53783TIP3 H232249 6.753 9.552 3.591 -0.6986 -1.4260 -0.0305 53784TIP3 OH232250 11.099 0.182 1.553 -0.1699 0.5379 -0.1246 53784TIP3 H132251 11.072 0.211 1.641 0.1357 0.5422 -0.0314 53784TIP3 H232252 11.167 0.245 1.527 -0.0676 0.3745 -0.2522 53785TIP3 OH232253 0.559 8.771 0.890 0.0227 0.2406 -0.0662 53785TIP3 H132254 0.628 8.715 0.854 0.3813 -1.2843 2.7056 53785TIP3 H232255 0.480 8.747 0.842 0.9745 0.3962 -1.7681 53786TIP3 OH232256 5.224 3.436 2.510 -0.3749 0.2212 0.5615 53786TIP3 H132257 5.259 3.351 2.483 -0.5015 -0.6417 2.8816 53786TIP3 H232258 5.130 3.428 2.497 -0.2352 0.6940 -0.8993 53787TIP3 OH232259 8.228 11.857 0.481 0.0328 0.7352 -0.6629 53787TIP3 H132260 8.220 11.837 0.575 -1.2981 0.9067 -0.7154 53787TIP3 H232261 8.189 11.944 0.472 -0.8808 0.2576 -1.5319 53788TIP3 OH232262 9.209 1.093 12.854 -0.1409 0.1992 -0.3228 53788TIP3 H132263 9.289 1.144 12.845 -1.5275 2.9609 1.5371 53788TIP3 H232264 9.218 1.047 12.938 0.0564 -0.6663 -0.8029 53789TIP3 OH232265 7.414 8.806 1.262 -0.2245 0.4174 -0.0731 53789TIP3 H132266 7.498 8.849 1.249 -0.1828 0.5005 0.4593 53789TIP3 H232267 7.424 8.756 1.343 -1.1185 1.5436 0.7714 53790TIP3 OH232268 3.276 12.042 12.337 0.2618 0.1770 0.0450 53790TIP3 H132269 3.367 12.065 12.320 0.3109 -0.1616 -0.1728 53790TIP3 H232270 3.247 12.103 12.405 0.3610 0.9093 -0.5716 53791TIP3 OH232271 1.096 2.071 12.403 -0.5681 -0.0027 -0.0050 53791TIP3 H132272 1.108 2.054 12.496 0.4420 -0.7516 -0.2412 53791TIP3 H232273 1.155 2.144 12.384 -1.1621 0.4962 0.0317 53792TIP3 OH232274 2.420 6.416 12.966 -0.0260 0.1570 -0.6066 53792TIP3 H132275 2.475 6.356 12.915 1.6688 0.2870 0.9671 53792TIP3 H232276 2.395 6.365 13.043 0.4707 1.0804 0.1824 53793TIP3 OH232277 10.362 5.327 0.927 0.3274 -0.6808 0.7642 53793TIP3 H132278 10.392 5.238 0.911 1.0155 -0.7999 2.4759 53793TIP3 H232279 10.438 5.382 0.906 0.0408 -0.5270 0.1162 53794TIP3 OH232280 9.871 7.593 4.110 0.3166 -0.1952 0.2755 53794TIP3 H132281 9.896 7.510 4.152 -0.8380 -1.2623 -1.0535 53794TIP3 H232282 9.906 7.585 4.021 0.5778 0.9541 0.2699 53795TIP3 OH232283 4.766 1.477 11.266 0.8863 -0.6254 0.1051 53795TIP3 H132284 4.742 1.446 11.353 1.2173 -0.2745 0.3276 53795TIP3 H232285 4.720 1.560 11.256 0.4277 -0.9140 -0.2741 53796TIP3 OH232286 7.217 2.097 0.404 0.4523 -0.3342 0.3415 53796TIP3 H132287 7.283 2.149 0.450 -0.0471 0.3310 0.3134 53796TIP3 H232288 7.247 2.007 0.414 2.0379 0.0303 -0.6989 53797TIP3 OH232289 5.879 5.464 4.333 -0.2355 -0.1213 -0.1380 53797TIP3 H132290 5.970 5.490 4.321 -0.0518 0.0284 1.4103 53797TIP3 H232291 5.846 5.450 4.244 1.3965 -0.5379 -0.7159 53798TIP3 OH232292 5.521 11.054 6.042 -0.1712 -0.8907 0.8382 53798TIP3 H132293 5.495 11.104 5.964 0.4155 -0.8933 0.6405 53798TIP3 H232294 5.598 11.100 6.076 -0.4173 -0.8895 1.4227 53799TIP3 OH232295 3.995 5.121 13.176 -0.4189 0.1915 0.6105 53799TIP3 H132296 3.973 5.047 13.120 -0.4357 0.5116 0.1906 53799TIP3 H232297 3.929 5.187 13.155 -1.1360 -0.1014 1.8432 53800TIP3 OH232298 11.062 7.050 5.232 -0.4021 0.0980 -0.2075 53800TIP3 H132299 11.030 7.030 5.320 0.4215 1.7675 0.5196 53800TIP3 H232300 10.993 7.103 5.193 -0.9927 -1.0549 -0.7963 53801TIP3 OH232301 0.647 0.195 3.672 -1.0113 -0.2494 0.1024 53801TIP3 H132302 0.693 0.118 3.640 3.0395 1.7475 0.4288 53801TIP3 H232303 0.593 0.224 3.598 0.3294 -1.3175 -1.3662 53802TIP3 OH232304 2.325 3.030 5.789 -0.2297 0.1145 0.5001 53802TIP3 H132305 2.251 3.062 5.736 0.4344 1.7954 0.5095 53802TIP3 H232306 2.299 3.047 5.879 -1.6803 -3.4374 0.9058 53803TIP3 OH232307 11.339 4.016 1.798 0.2873 -0.3395 -0.4812 53803TIP3 H132308 11.316 3.928 1.768 1.0258 -0.7028 -0.0252 53803TIP3 H232309 11.287 4.028 1.878 -0.3487 -0.0718 -0.9289 53804TIP3 OH232310 10.743 7.698 12.439 0.7443 0.2531 0.4080 53804TIP3 H132311 10.702 7.742 12.364 0.4504 1.2337 1.1264 53804TIP3 H232312 10.692 7.618 12.450 -0.2614 0.8998 0.5699 53805TIP3 OH232313 9.563 5.429 1.088 0.1570 0.1427 -0.2747 53805TIP3 H132314 9.495 5.487 1.053 0.5175 1.3707 0.9495 53805TIP3 H232315 9.548 5.345 1.044 0.0142 1.3046 -2.5931 53806TIP3 OH232316 0.379 6.904 11.974 -0.7435 -0.0198 -0.0771 53806TIP3 H132317 0.296 6.886 12.018 -1.6156 -0.3304 -1.7371 53806TIP3 H232318 0.354 6.955 11.896 0.8460 1.5745 0.3762 53807TIP3 OH232319 5.460 3.806 14.566 0.2501 0.2787 0.7028 53807TIP3 H132320 5.552 3.817 14.590 0.2143 -1.0388 1.5898 53807TIP3 H232321 5.432 3.728 14.614 -0.7264 -0.6744 -1.3057 53808TIP3 OH232322 8.923 11.697 0.815 -0.0183 0.2662 -0.2255 53808TIP3 H132323 8.833 11.674 0.834 -0.0577 -0.4611 -1.1953 53808TIP3 H232324 8.924 11.793 0.817 -0.4036 0.2548 1.4844 53809TIP3 OH232325 8.885 11.085 12.160 -0.4916 0.2369 0.2158 53809TIP3 H132326 8.979 11.101 12.161 -0.6314 1.4133 3.1982 53809TIP3 H232327 8.867 11.037 12.241 -2.6611 1.6776 0.6759 53810TIP3 OH232328 5.257 6.146 13.435 -0.8958 0.2534 0.1939 53810TIP3 H132329 5.212 6.075 13.390 -1.2111 1.1108 -0.8925 53810TIP3 H232330 5.345 6.147 13.398 -1.0661 0.7780 -0.2141 53811TIP3 OH232331 6.862 0.398 12.282 0.3596 -0.3434 0.0560 53811TIP3 H132332 6.945 0.412 12.327 0.0871 0.3676 0.3464 53811TIP3 H232333 6.883 0.337 12.211 1.3627 0.7276 -0.5971 53812TIP3 OH232334 7.634 8.811 2.179 -1.0402 -0.3431 -0.4357 53812TIP3 H132335 7.673 8.734 2.138 -0.7990 -0.3803 -0.1395 53812TIP3 H232336 7.541 8.805 2.158 -0.6847 0.6820 -2.6949 53813TIP3 OH232337 12.007 10.518 0.381 0.4386 -0.6549 0.0397 53813TIP3 H132338 11.991 10.595 0.435 -0.6547 -1.1745 0.4725 53813TIP3 H232339 12.035 10.451 0.443 -2.4777 -1.7705 0.2944 53814TIP3 OH232340 11.323 2.632 13.181 -0.3990 0.3373 0.1180 53814TIP3 H132341 11.272 2.602 13.107 1.9284 1.1339 -1.9516 53814TIP3 H232342 11.355 2.552 13.223 -0.8026 -0.1143 -0.4396 53815TIP3 OH232343 5.694 4.450 12.747 0.0633 0.0699 -0.2191 53815TIP3 H132344 5.635 4.524 12.761 -0.3097 -0.1390 -0.6280 53815TIP3 H232345 5.750 4.449 12.824 1.5354 2.0911 -1.1767 53816TIP3 OH232346 5.199 10.081 0.446 0.0029 0.0274 0.1755 53816TIP3 H132347 5.143 10.097 0.522 1.5610 2.2396 0.9583 53816TIP3 H232348 5.138 10.068 0.374 -1.5179 -1.0247 1.5608 53817TIP3 OH232349 4.478 5.707 11.751 -0.9755 0.1663 0.8520 53817TIP3 H132350 4.462 5.688 11.659 -2.4573 -0.1416 1.1365 53817TIP3 H232351 4.559 5.661 11.772 1.7708 3.5544 -1.2593 53818TIP3 OH232352 2.622 12.027 11.555 -0.0054 0.1004 0.1159 53818TIP3 H132353 2.655 11.949 11.511 0.0663 -0.5374 1.2538 53818TIP3 H232354 2.582 11.994 11.636 0.0863 1.2442 0.6510 53819TIP3 OH232355 10.250 9.416 1.695 0.3329 0.2549 -0.1393 53819TIP3 H132356 10.285 9.443 1.610 -1.3660 0.2427 -0.8704 53819TIP3 H232357 10.275 9.324 1.703 0.8130 0.3530 -0.4521 53820TIP3 OH232358 2.787 9.585 6.011 0.1977 0.2739 -0.1424 53820TIP3 H132359 2.781 9.490 6.009 0.8632 0.2260 -2.2328 53820TIP3 H232360 2.876 9.605 5.982 0.1181 1.5519 0.3847 53821TIP3 OH232361 7.141 0.569 11.360 0.2253 -0.2932 0.2803 53821TIP3 H132362 7.085 0.593 11.286 -0.8527 -3.1175 0.0755 53821TIP3 H232363 7.082 0.566 11.435 0.9144 0.4993 0.8821 53822TIP3 OH232364 4.939 11.160 9.705 -0.3164 -0.6680 0.2915 53822TIP3 H132365 4.873 11.129 9.767 -0.6977 0.1552 0.3110 53822TIP3 H232366 4.995 11.218 9.757 -1.7910 1.5966 -0.5142 53823TIP3 OH232367 11.599 5.498 2.778 0.2175 0.1257 0.1673 53823TIP3 H132368 11.672 5.536 2.729 0.2198 -1.3708 -1.0709 53823TIP3 H232369 11.522 5.521 2.727 -0.0798 0.7853 0.8965 53824TIP3 OH232370 7.562 3.750 5.378 -0.3134 0.0997 0.2160 53824TIP3 H132371 7.657 3.764 5.373 -0.3942 0.3957 -0.5317 53824TIP3 H232372 7.526 3.798 5.304 -0.8718 -1.6623 -0.7155 53825TIP3 OH232373 1.945 5.539 13.291 0.6282 -0.1569 0.7602 53825TIP3 H132374 1.946 5.526 13.196 0.2720 0.8651 0.6094 53825TIP3 H232375 1.873 5.484 13.322 1.2694 -1.1446 0.5542 53826TIP3 OH232376 11.677 10.041 2.206 0.2372 -0.5825 0.2791 53826TIP3 H132377 11.646 10.041 2.297 1.7591 -0.4574 0.8241 53826TIP3 H232378 11.719 10.127 2.194 2.2091 -1.4848 0.2709 53827TIP3 OH232379 1.449 4.137 5.048 0.3236 0.0239 -0.2560 53827TIP3 H132380 1.405 4.089 5.118 0.6786 -0.5290 -0.4097 53827TIP3 H232381 1.502 4.071 5.003 3.7168 1.1488 1.7316 53828TIP3 OH232382 10.023 2.599 0.321 -0.0750 -0.0247 0.2848 53828TIP3 H132383 10.061 2.610 0.408 0.3371 -1.0980 0.2565 53828TIP3 H232384 9.932 2.576 0.337 0.0597 -0.4516 0.4483 53829TIP3 OH232385 1.062 9.681 2.720 0.1995 -0.9548 0.3769 53829TIP3 H132386 1.049 9.775 2.709 1.4178 -0.5160 2.2247 53829TIP3 H232387 1.094 9.651 2.634 0.8324 0.5254 0.0712 53830TIP3 OH232388 1.550 0.141 0.238 0.0342 -0.5387 0.1306 53830TIP3 H132389 1.591 0.108 0.158 0.0885 -1.2206 0.4315 53830TIP3 H232390 1.609 0.211 0.268 0.3530 -0.7192 -0.0742 53831TIP3 OH232391 4.576 8.742 11.112 0.6082 -0.2821 0.2957 53831TIP3 H132392 4.647 8.682 11.089 0.6837 -0.0775 -0.0089 53831TIP3 H232393 4.572 8.804 11.039 0.7129 0.2479 0.7359 53832TIP3 OH232394 1.611 5.115 11.434 0.3081 -0.3254 0.1487 53832TIP3 H132395 1.516 5.110 11.430 0.3345 -0.1891 -1.2396 53832TIP3 H232396 1.631 5.208 11.424 0.5428 -0.0232 2.8171 53833TIP3 OH232397 11.621 9.661 5.614 -0.9151 -0.0147 0.0074 53833TIP3 H132398 11.560 9.703 5.674 -0.6885 -1.6688 1.4942 53833TIP3 H232399 11.691 9.628 5.671 0.6705 0.6429 -1.4938 53834TIP3 OH232400 7.015 2.733 2.053 -0.7786 0.1924 0.0546 53834TIP3 H132401 7.000 2.644 2.021 1.7227 -0.1377 -0.3676 53834TIP3 H232402 6.993 2.789 1.978 0.7089 -0.3076 -0.7962 53835TIP3 OH232403 11.114 9.925 14.348 -0.0306 -0.8273 0.2687 53835TIP3 H132404 11.026 9.963 14.353 0.1506 -0.3880 0.1552 53835TIP3 H232405 11.171 9.999 14.325 0.4230 -1.0329 0.7174 53836TIP3 OH232406 0.798 2.017 1.930 0.3150 0.4908 0.1834 53836TIP3 H132407 0.841 2.006 2.015 0.8474 1.4764 0.0526 53836TIP3 H232408 0.834 2.098 1.895 0.5246 -0.1888 -1.2448 53837TIP3 OH232409 9.851 9.439 15.218 -0.5012 -0.5820 0.2571 53837TIP3 H132410 9.930 9.387 15.233 0.0174 0.7531 2.5127 53837TIP3 H232411 9.858 9.466 15.126 0.6909 -2.0172 -0.1203 53838TIP3 OH232412 9.768 2.444 12.990 0.0804 0.6691 0.6243 53838TIP3 H132413 9.784 2.365 12.938 -1.2524 -0.3782 1.7139 53838TIP3 H232414 9.779 2.415 13.081 -3.5198 0.8142 1.2658 53839TIP3 OH232415 5.771 11.418 13.673 0.2392 -0.5071 -0.2529 53839TIP3 H132416 5.802 11.359 13.604 -0.9552 -0.5536 -0.7766 53839TIP3 H232417 5.851 11.448 13.716 1.4023 2.1380 -3.7350 53840TIP3 OH232418 4.300 6.754 0.542 -0.0837 -0.2324 -0.2707 53840TIP3 H132419 4.246 6.833 0.535 0.1135 -0.1400 -0.8304 53840TIP3 H232420 4.353 6.769 0.620 0.9361 0.8210 -1.1176 53841TIP3 OH232421 0.580 11.973 13.441 0.2872 0.0100 -0.3682 53841TIP3 H132422 0.625 12.034 13.382 -0.0688 1.7891 1.0750 53841TIP3 H232423 0.487 11.991 13.427 0.2093 0.8166 1.0375 53842TIP3 OH232424 3.336 3.496 3.385 -0.4232 0.1946 -0.1892 53842TIP3 H132425 3.324 3.494 3.290 -1.5738 -0.9386 -0.0514 53842TIP3 H232426 3.334 3.404 3.412 0.6825 0.4429 0.8619 53843TIP3 OH232427 1.223 4.979 14.176 0.6092 0.0527 0.5354 53843TIP3 H132428 1.210 4.921 14.252 1.3753 1.8340 2.0985 53843TIP3 H232429 1.193 5.065 14.206 -1.6577 0.3329 -2.1294 53844TIP3 OH232430 0.281 6.374 5.365 -0.0184 0.2101 -0.4963 53844TIP3 H132431 0.227 6.369 5.444 0.9225 0.2250 0.1647 53844TIP3 H232432 0.341 6.300 5.371 0.1031 0.2427 -1.1720 53845TIP3 OH232433 9.950 8.625 11.744 -0.7208 -0.3116 -0.3318 53845TIP3 H132434 9.906 8.570 11.808 0.3879 -0.9758 -0.1098 53845TIP3 H232435 9.962 8.569 11.668 1.8168 -0.9819 0.4469 53846TIP3 OH232436 8.511 5.721 1.842 0.2969 0.4040 0.0885 53846TIP3 H132437 8.457 5.794 1.872 0.3023 0.9223 -1.1227 53846TIP3 H232438 8.597 5.760 1.826 0.3898 0.0649 -0.2403 53847TIP3 OH232439 11.891 11.849 10.951 0.2383 -0.2432 0.2648 53847TIP3 H132440 11.870 11.775 11.008 -2.3495 -0.0820 -0.3678 53847TIP3 H232441 11.939 11.910 11.007 0.5245 -1.4383 1.3698 53848TIP3 OH232442 6.034 11.020 5.125 0.9897 -0.2053 0.2435 53848TIP3 H132443 5.998 11.107 5.110 0.5650 0.1842 3.0892 53848TIP3 H232444 6.114 11.018 5.072 0.1199 1.2405 -1.2040 53849TIP3 OH232445 10.289 11.469 12.325 0.6286 -0.1062 0.6290 53849TIP3 H132446 10.231 11.443 12.254 -0.4441 2.4677 0.4556 53849TIP3 H232447 10.237 11.459 12.405 0.8531 -0.2778 0.7568 53850TIP3 OH232448 3.886 0.186 2.862 0.3224 0.7568 0.3339 53850TIP3 H132449 3.947 0.140 2.920 0.3290 0.3470 0.0077 53850TIP3 H232450 3.826 0.119 2.832 -0.1889 1.1304 0.5157 53851TIP3 OH232451 4.709 10.271 5.160 0.0899 0.2790 0.5393 53851TIP3 H132452 4.661 10.300 5.083 1.0755 0.4700 -0.0287 53851TIP3 H232453 4.704 10.175 5.157 0.1794 0.2824 0.1898 53852TIP3 OH232454 3.055 2.868 11.401 -0.0664 0.3345 -0.2292 53852TIP3 H132455 3.003 2.935 11.357 -0.0316 -0.8905 -2.2342 53852TIP3 H232456 3.142 2.875 11.363 -0.0225 -0.7398 -0.3747 53853TIP3 OH232457 0.282 9.023 4.272 0.1140 0.2828 -0.3541 53853TIP3 H132458 0.215 9.078 4.232 -0.4691 -0.0958 0.0804 53853TIP3 H232459 0.287 9.053 4.363 -0.1150 -0.2953 -0.1488 53854TIP3 OH232460 8.352 5.975 10.622 -0.4153 0.0059 0.6420 53854TIP3 H132461 8.268 5.928 10.623 -0.8780 0.7574 -0.3373 53854TIP3 H232462 8.372 5.984 10.529 1.0760 -0.6884 0.8739 53855TIP3 OH232463 0.387 8.017 3.734 -0.1290 0.6823 0.0443 53855TIP3 H132464 0.319 8.025 3.800 0.7134 -0.6109 1.1207 53855TIP3 H232465 0.373 7.931 3.694 -1.1387 1.7666 -2.1172 53856TIP3 OH232466 4.345 11.074 1.715 0.6322 0.4536 -0.0957 53856TIP3 H132467 4.272 11.013 1.723 1.6840 -0.8794 -0.1460 53856TIP3 H232468 4.324 11.146 1.775 0.2503 -0.9147 1.4882 53857TIP3 OH232469 2.606 0.844 14.264 0.2209 0.5449 0.7575 53857TIP3 H132470 2.567 0.808 14.185 0.0917 1.9447 0.1621 53857TIP3 H232471 2.535 0.892 14.306 0.1113 -0.7012 2.0912 53858TIP3 OH232472 10.861 10.154 14.112 -0.0079 0.0255 -0.0583 53858TIP3 H132473 10.859 10.059 14.116 2.1357 -0.1053 -0.5856 53858TIP3 H232474 10.854 10.183 14.203 0.0253 -0.6680 0.1642 53859TIP3 OH232475 6.231 10.533 14.818 -0.0649 0.2210 -0.7143 53859TIP3 H132476 6.219 10.438 14.820 1.3719 -0.1141 -3.1929 53859TIP3 H232477 6.144 10.569 14.834 -0.5639 -1.4850 0.6466 53860TIP3 OH232478 2.397 10.038 10.902 0.1515 0.1468 -0.3982 53860TIP3 H132479 2.304 10.015 10.892 0.2180 -0.2252 -0.1590 53860TIP3 H232480 2.420 10.007 10.989 -0.0425 2.0741 0.3910 53861TIP3 OH232481 5.838 3.856 5.122 0.2316 0.5496 0.0100 53861TIP3 H132482 5.827 3.842 5.216 2.6102 -0.1514 0.2268 53861TIP3 H232483 5.793 3.782 5.082 0.2110 0.2186 0.6253 53862TIP3 OH232484 8.702 1.981 15.062 -0.1421 0.2615 0.2744 53862TIP3 H132485 8.617 1.989 15.104 -0.2879 -0.8972 0.2429 53862TIP3 H232486 8.755 1.930 15.123 -0.0106 -0.4898 -0.4441 53863TIP3 OH232487 9.733 3.985 2.014 0.1483 0.1482 -0.1827 53863TIP3 H132488 9.719 4.045 1.940 1.0291 -0.3182 -0.7501 53863TIP3 H232489 9.777 4.037 2.080 1.8302 -0.0971 -1.0689 53864TIP3 OH232490 5.723 9.254 1.082 0.0934 0.3778 1.0858 53864TIP3 H132491 5.628 9.258 1.093 0.0901 0.2551 1.0991 53864TIP3 H232492 5.752 9.192 1.149 0.0383 -0.6452 0.1874 53865TIP3 OH232493 2.102 8.904 14.184 0.4026 0.0694 -0.5186 53865TIP3 H132494 2.163 8.963 14.140 -0.9077 1.3938 -0.5958 53865TIP3 H232495 2.098 8.936 14.274 -0.3217 0.1141 -0.5623 53866TIP3 OH232496 6.993 11.315 11.609 -0.4926 -0.8054 0.0898 53866TIP3 H132497 6.981 11.255 11.683 0.6298 -0.4523 0.5837 53866TIP3 H232498 6.988 11.403 11.648 -1.5748 -0.5628 -0.5409 53867TIP3 OH232499 2.261 6.136 4.464 0.1798 0.2580 -0.4013 53867TIP3 H132500 2.168 6.131 4.487 0.3693 2.1070 0.9928 53867TIP3 H232501 2.272 6.071 4.395 -1.9717 -0.5778 -0.0359 53868TIP3 OH232502 5.292 1.801 14.864 -0.2059 0.1011 0.2713 53868TIP3 H132503 5.214 1.854 14.883 0.6000 1.1943 0.5883 53868TIP3 H232504 5.353 1.863 14.824 0.1208 -0.9814 -0.9775 53869TIP3 OH232505 1.478 10.495 3.052 0.2249 -0.4604 0.6978 53869TIP3 H132506 1.480 10.564 3.119 -1.2669 1.8116 -1.4081 53869TIP3 H232507 1.401 10.516 2.998 0.9072 -2.6102 -1.2807 53870TIP3 OH232508 11.226 0.274 13.667 -0.1484 0.4325 0.0085 53870TIP3 H132509 11.299 0.273 13.604 -1.0890 -0.1998 -1.0985 53870TIP3 H232510 11.170 0.345 13.637 -1.3025 -0.7505 -0.7164 53871TIP3 OH232511 11.722 5.235 1.890 0.0163 0.2302 -0.2354 53871TIP3 H132512 11.800 5.184 1.911 -0.9519 -0.3720 2.1618 53871TIP3 H232513 11.671 5.177 1.832 1.0113 0.3947 -1.3267 53872TIP3 OH232514 10.861 2.760 6.543 -0.3047 0.1398 -0.6804 53872TIP3 H132515 10.926 2.829 6.545 -1.0346 0.8897 -1.6266 53872TIP3 H232516 10.892 2.700 6.475 0.5158 -0.6933 0.3856 53873TIP3 OH232517 4.604 5.260 14.231 -0.1502 -0.1311 0.5298 53873TIP3 H132518 4.616 5.169 14.204 -1.3614 -0.1525 0.0161 53873TIP3 H232519 4.519 5.285 14.195 -0.7668 0.5898 2.3545 53874TIP3 OH232520 3.055 5.784 12.618 0.1268 0.0544 -0.1373 53874TIP3 H132521 3.035 5.804 12.710 0.7657 0.6871 -0.1254 53874TIP3 H232522 3.146 5.757 12.619 0.0953 -0.0651 -0.5689 53875TIP3 OH232523 10.151 3.997 11.469 0.2290 0.0135 -0.1867 53875TIP3 H132524 10.181 4.079 11.430 -0.0729 0.7387 1.0452 53875TIP3 H232525 10.201 3.991 11.550 0.4668 -1.1874 -0.4111 53876TIP3 OH232526 4.484 9.905 4.862 -0.2116 -0.0550 -0.2011 53876TIP3 H132527 4.395 9.923 4.893 -0.1138 1.2978 -0.6384 53876TIP3 H232528 4.526 9.991 4.860 1.6652 -0.8418 1.6384 53877TIP3 OH232529 9.076 7.111 4.772 0.1390 -0.0788 -0.0263 53877TIP3 H132530 9.106 7.029 4.812 0.7386 -0.0075 -0.3198 53877TIP3 H232531 8.995 7.132 4.819 -0.8746 -1.6368 -0.9547 53878TIP3 OH232532 8.948 9.137 0.109 -0.7276 0.0061 0.2413 53878TIP3 H132533 8.972 9.065 0.167 0.1108 -0.8169 -1.0607 53878TIP3 H232534 8.968 9.217 0.158 0.8081 -0.6718 0.7511 53879TIP3 OH232535 6.421 5.532 12.240 -0.2691 0.1639 0.2748 53879TIP3 H132536 6.340 5.499 12.276 -0.0324 0.3487 0.9879 53879TIP3 H232537 6.410 5.628 12.240 -1.2034 0.1339 -2.3530 53880TIP3 OH232538 6.598 4.145 11.788 0.0818 0.1523 0.0168 53880TIP3 H132539 6.548 4.227 11.780 0.6544 0.6764 1.4405 53880TIP3 H232540 6.637 4.132 11.701 0.3473 1.6392 -0.1091 53881TIP3 OH232541 0.596 4.331 15.386 -0.0295 0.5594 -0.2465 53881TIP3 H132542 0.669 4.276 15.415 -1.1569 0.1024 1.9211 53881TIP3 H232543 0.593 4.402 15.449 -0.6258 1.3477 -1.1318 53882TIP3 OH232544 9.573 9.250 9.578 -0.1435 0.4148 -0.4053 53882TIP3 H132545 9.549 9.238 9.486 -0.1180 -2.5930 -0.1078 53882TIP3 H232546 9.489 9.255 9.624 -0.1845 -0.4586 -0.3708 53883TIP3 OH232547 2.004 1.369 14.677 -0.5852 0.4290 0.0307 53883TIP3 H132548 2.071 1.436 14.691 -0.3686 0.4226 -0.9023 53883TIP3 H232549 2.053 1.287 14.666 -0.8917 -0.1318 2.3136 53884TIP3 OH232550 1.926 5.418 11.895 -0.0160 0.6928 0.2048 53884TIP3 H132551 1.986 5.416 11.969 -0.7257 0.9788 0.8033 53884TIP3 H232552 1.840 5.433 11.935 -0.2793 1.8748 -0.7444 53885TIP3 OH232553 4.274 10.524 10.320 0.2273 0.2931 0.0435 53885TIP3 H132554 4.291 10.508 10.413 -1.2749 2.2336 0.7202 53885TIP3 H232555 4.184 10.495 10.307 1.0957 -2.0409 -1.4194 53886TIP3 OH232556 9.848 8.053 11.869 -0.5803 -0.0761 0.0490 53886TIP3 H132557 9.836 8.116 11.798 -0.6348 -0.5865 -0.4019 53886TIP3 H232558 9.923 8.000 11.842 -1.2298 -0.9418 -0.1345 53887TIP3 OH232559 7.169 7.965 3.143 0.1893 -0.4309 0.2163 53887TIP3 H132560 7.159 7.992 3.051 0.2070 0.9013 0.5786 53887TIP3 H232561 7.263 7.970 3.160 0.0482 0.9739 0.7454 53888TIP3 OH232562 3.535 7.385 14.194 0.5998 0.3405 0.3636 53888TIP3 H132563 3.575 7.301 14.215 -1.7470 -0.6189 1.2053 53888TIP3 H232564 3.480 7.406 14.269 -0.5092 1.5690 -0.7343 53889TIP3 OH232565 8.154 5.482 11.647 -0.1382 -0.7286 -0.5361 53889TIP3 H132566 8.094 5.512 11.714 1.1704 -1.2446 0.9334 53889TIP3 H232567 8.115 5.400 11.614 -0.1563 -1.1650 0.5345 53890TIP3 OH232568 6.700 5.342 13.645 -0.3159 -0.7493 0.6557 53890TIP3 H132569 6.787 5.310 13.669 -0.0181 -1.1663 -0.8353 53890TIP3 H232570 6.664 5.378 13.725 2.0207 1.2744 0.9083 53891TIP3 OH232571 4.946 8.491 13.316 0.4253 -0.4576 -0.2254 53891TIP3 H132572 4.985 8.536 13.391 1.2936 -0.9967 -0.3385 53891TIP3 H232573 4.869 8.543 13.295 1.0314 0.5955 0.0614 53892TIP3 OH232574 0.137 3.578 0.575 -0.7782 1.0555 0.4087 53892TIP3 H132575 0.116 3.655 0.521 -0.4106 0.6240 -0.3690 53892TIP3 H232576 0.226 3.594 0.606 0.9210 -0.7676 -2.9759 53893TIP3 OH232577 9.407 7.783 14.771 0.5963 0.0039 -0.5168 53893TIP3 H132578 9.388 7.718 14.839 -0.6147 -0.3186 -1.1325 53893TIP3 H232579 9.493 7.760 14.738 1.5920 0.6517 1.4445 53894TIP3 OH232580 8.756 1.547 12.193 0.5626 0.3750 -0.4309 53894TIP3 H132581 8.682 1.518 12.245 -0.8465 0.8191 -2.1102 53894TIP3 H232582 8.833 1.512 12.238 -0.6414 -0.0091 1.4043 53895TIP3 OH232583 1.416 4.402 12.969 -0.1193 -0.3267 -0.4416 53895TIP3 H132584 1.455 4.482 13.004 -1.8430 -0.1094 1.1370 53895TIP3 H232585 1.464 4.331 13.010 0.5189 -0.1125 -0.8004 53896TIP3 OH232586 11.191 9.695 5.018 0.4250 -0.1461 -0.2980 53896TIP3 H132587 11.241 9.710 4.938 -0.4869 1.1357 -0.6446 53896TIP3 H232588 11.245 9.634 5.069 1.5555 -0.0636 -1.3672 53897TIP3 OH232589 8.401 5.597 11.213 -0.3431 -0.0255 -0.3932 53897TIP3 H132590 8.402 5.509 11.175 -0.8779 -0.1904 -0.0270 53897TIP3 H232591 8.493 5.616 11.231 -0.0440 0.1130 -1.8888 53898TIP3 OH232592 11.289 10.128 5.471 -0.6494 -0.1540 -0.6948 53898TIP3 H132593 11.317 10.091 5.387 -0.7481 -2.3255 0.1722 53898TIP3 H232594 11.194 10.138 5.461 -0.7845 -1.2170 -0.5654 53899TIP3 OH232595 7.625 4.606 12.857 0.8166 0.2414 -0.1890 53899TIP3 H132596 7.675 4.551 12.798 -0.9972 -0.1988 -1.3862 53899TIP3 H232597 7.562 4.651 12.801 -1.4763 -0.7369 1.4199 53900TIP3 OH232598 9.981 1.313 10.174 0.4566 -0.6539 -0.6846 53900TIP3 H132599 10.067 1.355 10.174 1.4587 -2.5229 0.8479 53900TIP3 H232600 9.939 1.344 10.094 1.5244 2.2871 -0.2225 53901TIP3 OH232601 5.970 5.773 3.680 0.2771 0.8548 0.3623 53901TIP3 H132602 5.977 5.712 3.607 -1.4267 0.1037 0.7961 53901TIP3 H232603 6.027 5.846 3.655 -1.0717 1.1294 -2.2469 53902TIP3 OH232604 2.781 8.215 14.081 0.3465 -0.3255 -0.3960 53902TIP3 H132605 2.866 8.259 14.091 0.1234 -0.0554 0.2978 53902TIP3 H232606 2.717 8.277 14.116 -0.2973 0.0226 -2.1009 53903TIP3 OH232607 11.541 4.203 10.051 0.7196 0.0487 -0.0539 53903TIP3 H132608 11.486 4.128 10.072 0.9399 -0.3849 -0.9682 53903TIP3 H232609 11.571 4.187 9.961 0.9597 1.1120 -0.1834 53904TIP3 OH232610 10.236 10.100 14.275 -0.0336 -0.3634 0.3450 53904TIP3 H132611 10.329 10.097 14.254 0.0332 3.2137 -0.4954 53904TIP3 H232612 10.192 10.088 14.191 -0.2649 -0.4454 0.4770 53905TIP3 OH232613 5.581 8.634 14.003 -0.0509 0.3348 -0.2569 53905TIP3 H132614 5.633 8.567 13.957 -0.7353 0.8570 -1.8647 53905TIP3 H232615 5.616 8.634 14.092 3.0254 0.9306 -1.3203 53906TIP3 OH232616 1.713 3.958 12.355 -0.1864 -0.0558 0.1010 53906TIP3 H132617 1.714 3.877 12.303 -1.3483 0.1890 -0.3270 53906TIP3 H232618 1.737 4.026 12.293 -3.3545 0.5105 -0.6916 53907TIP3 OH232619 7.104 10.929 3.745 0.4800 0.6463 0.3940 53907TIP3 H132620 7.071 10.842 3.765 -0.3169 0.3445 -1.9236 53907TIP3 H232621 7.029 10.987 3.759 0.8448 0.9107 1.3603 53908TIP3 OH232622 10.703 1.453 1.142 -0.1102 -0.3951 -0.0993 53908TIP3 H132623 10.712 1.548 1.145 -0.2551 -0.3684 -0.4292 53908TIP3 H232624 10.641 1.437 1.071 1.0817 -0.8093 -1.0701 53909TIP3 OH232625 0.256 9.545 2.334 0.1391 -0.4146 -0.2295 53909TIP3 H132626 0.235 9.549 2.427 0.8735 0.6105 -0.0956 53909TIP3 H232627 0.337 9.595 2.325 0.6951 -1.4525 -1.2494 53910TIP3 OH232628 1.812 8.172 15.308 0.5524 0.2896 0.4256 53910TIP3 H132629 1.771 8.089 15.332 -0.0017 0.2451 -0.6417 53910TIP3 H232630 1.804 8.226 15.387 -2.2486 0.5359 0.0643 53911TIP3 OH232631 5.045 3.256 4.641 0.2908 -0.4429 -0.2466 53911TIP3 H132632 5.003 3.173 4.618 -0.7816 0.0275 -0.0406 53911TIP3 H232633 5.057 3.251 4.736 -1.5322 0.3892 0.0707 53912TIP3 OH232634 6.327 5.812 12.304 0.2998 -0.1837 -0.0684 53912TIP3 H132635 6.239 5.828 12.270 0.3238 -0.7451 -0.4083 53912TIP3 H232636 6.352 5.894 12.346 -0.1238 0.1953 -0.5495 53913TIP3 OH232637 8.634 7.177 11.301 0.6355 -0.4018 -0.4044 53913TIP3 H132638 8.650 7.083 11.312 1.4356 -0.4034 -1.4627 53913TIP3 H232639 8.669 7.216 11.381 1.2040 -0.9155 -0.3908 53914TIP3 OH232640 0.845 11.447 9.883 0.0215 0.0486 0.3737 53914TIP3 H132641 0.922 11.464 9.938 -0.1641 -0.2049 0.7107 53914TIP3 H232642 0.779 11.412 9.943 0.4581 -2.1078 -0.3365 53915TIP3 OH232643 5.155 10.986 6.022 0.3654 -0.0793 -0.0824 53915TIP3 H132644 5.204 11.067 6.013 0.4963 -0.1948 -0.4454 53915TIP3 H232645 5.082 11.008 6.079 0.1778 0.3929 -0.4994 53916TIP3 OH232646 4.770 11.135 14.935 0.4691 -0.3715 -0.1919 53916TIP3 H132647 4.847 11.178 14.972 -0.4772 0.7204 0.6171 53916TIP3 H232648 4.763 11.169 14.846 1.4673 -1.2318 -0.6041 53917TIP3 OH232649 6.316 6.485 13.070 0.4029 -0.6961 0.2901 53917TIP3 H132650 6.394 6.428 13.073 -0.3230 -1.6886 1.9083 53917TIP3 H232651 6.242 6.424 13.075 -0.4561 0.3097 0.1023 53918TIP3 OH232652 10.748 0.421 10.776 0.3473 -0.1088 0.1534 53918TIP3 H132653 10.762 0.509 10.811 1.9912 -0.2313 -0.1423 53918TIP3 H232654 10.743 0.365 10.853 -0.2785 0.1676 0.3237 53919TIP3 OH232655 11.689 8.943 6.080 -0.7308 -0.0962 0.1520 53919TIP3 H132656 11.743 8.928 6.002 -1.1477 -1.5212 0.1041 53919TIP3 H232657 11.610 8.986 6.048 -0.0744 1.0914 0.0823 53920TIP3 OH232658 6.335 0.120 0.531 0.3677 -0.3733 0.9585 53920TIP3 H132659 6.299 0.105 0.619 0.9017 -0.2422 1.2044 53920TIP3 H232660 6.278 0.186 0.493 -0.9186 -1.6636 0.5468 53921TIP3 OH232661 8.134 8.094 14.488 -0.3243 0.7946 -0.0049 53921TIP3 H132662 8.109 8.068 14.399 1.1060 1.7629 -0.7236 53921TIP3 H232663 8.056 8.137 14.523 -2.3519 -3.0014 0.7635 53922TIP3 OH232664 11.156 2.932 10.206 0.0394 0.4653 0.6505 53922TIP3 H132665 11.236 2.947 10.257 -0.5655 0.8604 1.5013 53922TIP3 H232666 11.156 3.002 10.141 -0.0408 0.9771 1.1908 53923TIP3 OH232667 10.558 10.352 13.327 -0.2666 0.3956 0.0346 53923TIP3 H132668 10.538 10.445 13.314 2.0023 1.1379 1.2838 53923TIP3 H232669 10.490 10.321 13.386 -0.4854 1.5435 0.4118 53924TIP3 OH232670 10.592 5.012 1.803 -0.0133 -0.7449 -0.4027 53924TIP3 H132671 10.504 5.041 1.826 -0.4141 -1.5232 -0.9321 53924TIP3 H232672 10.581 4.962 1.722 0.9561 -0.5967 -0.6335 53925TIP3 OH232673 6.019 9.826 11.398 -0.2198 0.1846 -0.3329 53925TIP3 H132674 5.971 9.909 11.397 3.0184 2.2462 -0.3431 53925TIP3 H232675 6.009 9.792 11.309 -0.4005 1.3494 -0.7770 53926TIP3 OH232676 10.935 1.649 13.269 0.2124 0.3472 0.0270 53926TIP3 H132677 10.975 1.660 13.182 -0.9163 -3.3410 -1.1283 53926TIP3 H232678 10.867 1.716 13.272 -0.5110 -0.1548 -2.5178 53927TIP3 OH232679 0.967 4.789 0.841 0.0324 -0.0188 0.1182 53927TIP3 H132680 0.972 4.882 0.863 0.0451 0.2879 -1.1087 53927TIP3 H232681 0.913 4.751 0.910 0.0851 0.8781 0.6776 53928TIP3 OH232682 11.533 6.152 0.339 -0.0241 -0.0207 -0.1609 53928TIP3 H132683 11.547 6.245 0.326 0.2133 -0.2611 -1.7807 53928TIP3 H232684 11.620 6.116 0.357 0.0003 -0.0593 -0.3626 53929TIP3 OH232685 8.693 2.262 12.168 -0.1998 -0.1376 0.1678 53929TIP3 H132686 8.707 2.232 12.258 -1.2782 -1.1269 0.0415 53929TIP3 H232687 8.664 2.183 12.122 -3.3169 1.0589 -0.1563 53930TIP3 OH232688 3.157 6.649 15.357 0.4560 -0.5212 -0.0548 53930TIP3 H132689 3.102 6.706 15.410 2.4415 1.4357 0.0367 53930TIP3 H232690 3.181 6.701 15.280 1.7219 -1.4740 -0.3546 53931TIP3 OH232691 6.709 9.342 10.063 0.2193 -0.2005 0.8553 53931TIP3 H132692 6.688 9.300 9.979 -1.5921 1.5316 0.3795 53931TIP3 H232693 6.630 9.333 10.115 0.4887 0.8863 1.4697 53932TIP3 OH232694 7.715 3.274 10.429 -0.0379 0.2668 0.2683 53932TIP3 H132695 7.810 3.282 10.434 -0.0880 0.1011 1.8018 53932TIP3 H232696 7.698 3.181 10.442 -0.3752 0.1457 -0.9326 53933TIP3 OH232697 1.728 5.917 14.550 0.3277 -0.2271 0.3563 53933TIP3 H132698 1.773 5.836 14.576 1.4667 0.4520 0.6110 53933TIP3 H232699 1.770 5.941 14.468 3.7745 2.7667 2.6799 53934TIP3 OH232700 9.355 5.637 13.633 -0.5259 0.5845 0.1176 53934TIP3 H132701 9.321 5.675 13.714 -0.7151 2.8838 -0.9409 53934TIP3 H232702 9.400 5.710 13.590 1.0035 -1.0003 -1.0842 53935TIP3 OH232703 0.932 9.255 2.491 -0.4590 -0.6220 -0.1983 53935TIP3 H132704 0.876 9.314 2.441 -0.7643 -2.4333 -2.1720 53935TIP3 H232705 0.912 9.275 2.582 -2.0896 0.8446 -0.8046 53936TIP3 OH232706 8.503 5.046 4.370 -0.3686 -0.4261 0.3183 53936TIP3 H132707 8.425 5.099 4.352 0.4011 0.4485 -0.6239 53936TIP3 H232708 8.481 4.959 4.337 -0.5036 0.1424 -1.1896 53937TIP3 OH232709 7.792 7.220 13.408 0.1675 -0.6323 0.7237 53937TIP3 H132710 7.782 7.134 13.448 0.7414 -1.1185 -0.1362 53937TIP3 H232711 7.813 7.279 13.480 -1.3748 -0.9705 1.4995 53938TIP3 OH232712 4.597 8.237 12.181 -0.0981 0.1772 0.4238 53938TIP3 H132713 4.620 8.315 12.131 0.1422 -0.1718 -0.0154 53938TIP3 H232714 4.530 8.267 12.243 -0.5341 0.5696 -0.2332 53939TIP3 OH232715 11.584 5.832 14.023 0.4311 0.6685 -0.3170 53939TIP3 H132716 11.549 5.821 13.935 -0.3566 1.0371 -0.0662 53939TIP3 H232717 11.539 5.765 14.075 1.0864 0.2783 -0.2425 53940TIP3 OH232718 8.515 11.937 13.855 -0.5736 -0.6563 0.2114 53940TIP3 H132719 8.592 11.919 13.800 -0.0580 0.2089 0.6312 53940TIP3 H232720 8.485 11.850 13.881 1.8670 -1.0510 2.1787 53941TIP3 OH232721 10.079 9.930 1.042 -0.2836 -0.5290 0.0326 53941TIP3 H132722 10.129 9.888 1.113 -0.7269 0.2864 0.8482 53941TIP3 H232723 10.102 10.022 1.049 -1.1929 -0.2848 -0.1772 53942TIP3 OH232724 10.418 3.673 10.181 -0.3448 -0.7790 0.3800 53942TIP3 H132725 10.488 3.733 10.156 0.5680 -2.2314 -0.7580 53942TIP3 H232726 10.346 3.729 10.209 0.7353 0.7952 0.1085 53943TIP3 OH232727 4.574 3.401 0.340 -0.4168 -0.4935 -0.2352 53943TIP3 H132728 4.548 3.340 0.270 -0.2315 -0.1482 -0.6102 53943TIP3 H232729 4.648 3.449 0.303 -1.5287 1.0403 -0.5433 53944TIP3 OH232730 4.184 9.072 15.160 -0.0911 -0.7646 0.0735 53944TIP3 H132731 4.097 9.091 15.195 0.3666 -1.8571 1.9687 53944TIP3 H232732 4.203 9.145 15.102 -2.0289 -0.2092 0.0549 53945TIP3 OH232733 8.066 4.277 1.332 0.6544 -0.6501 -0.1202 53945TIP3 H132734 8.119 4.341 1.284 2.0687 -1.2813 0.5223 53945TIP3 H232735 7.976 4.306 1.320 1.2360 1.2420 -0.1474 53946TIP3 OH232736 1.461 6.049 15.231 -0.4650 0.0793 -0.1495 53946TIP3 H132737 1.406 6.128 15.231 -0.6245 -0.0262 0.3408 53946TIP3 H232738 1.540 6.075 15.280 -0.8364 -0.2709 0.6578 53947TIP3 OH232739 9.414 9.202 15.114 -0.3244 0.3231 0.4247 53947TIP3 H132740 9.485 9.221 15.175 -0.6915 -0.9919 1.3155 53947TIP3 H232741 9.455 9.147 15.046 -0.3896 -0.0693 0.7003 53948TIP3 OH232742 6.230 3.934 12.994 -0.0922 -0.1021 0.7605 53948TIP3 H132743 6.277 3.994 12.937 0.8408 -1.9246 -0.5081 53948TIP3 H232744 6.217 3.855 12.941 1.1278 -2.0279 3.0937 53949TIP3 OH232745 11.430 0.160 13.460 -0.0905 0.8757 -0.4851 53949TIP3 H132746 11.498 0.150 13.393 1.5798 -1.4530 1.4187 53949TIP3 H232747 11.477 0.160 13.543 -2.3224 0.4222 0.8667 53950TIP3 OH232748 1.534 3.689 10.703 -0.8430 -0.6090 0.8338 53950TIP3 H132749 1.567 3.753 10.766 -0.5246 -1.1691 1.2491 53950TIP3 H232750 1.543 3.732 10.618 0.8981 -0.7010 0.9380 53951TIP3 OH232751 10.343 4.255 10.127 0.1920 -0.1780 -0.0620 53951TIP3 H132752 10.297 4.250 10.210 0.7368 1.5434 0.3998 53951TIP3 H232753 10.383 4.342 10.127 -0.7808 0.3702 -2.6493 53952TIP3 OH232754 10.199 8.751 11.359 -0.0688 -0.3948 0.1735 53952TIP3 H132755 10.207 8.841 11.388 -0.9426 0.3445 -1.7278 53952TIP3 H232756 10.288 8.728 11.330 0.0262 0.0506 0.1045 53953TIP3 OH232757 7.554 11.475 13.774 -0.0709 0.7047 -0.1006 53953TIP3 H132758 7.605 11.408 13.728 2.0369 1.7320 0.5847 53953TIP3 H232759 7.557 11.449 13.866 -0.5829 0.8970 -0.0296 53954TIP3 OH232760 7.893 9.814 15.166 -0.1995 0.0550 -0.2885 53954TIP3 H132761 7.822 9.858 15.119 -0.2136 -0.0110 -0.3287 53954TIP3 H232762 7.868 9.822 15.258 -0.4854 -0.3591 -0.3275 53955TIP3 OH232763 4.903 1.321 2.161 -0.0788 -0.5551 0.1457 53955TIP3 H132764 4.890 1.296 2.253 1.8275 -0.9487 0.3589 53955TIP3 H232765 4.985 1.277 2.136 -0.4972 -0.3438 -1.7137 53956TIP3 OH232766 9.250 3.003 3.911 0.4844 -0.0139 0.4656 53956TIP3 H132767 9.211 2.917 3.900 -0.9673 0.8095 -1.4740 53956TIP3 H232768 9.182 3.064 3.882 1.0423 1.8974 2.8625 53957TIP3 OH232769 5.651 11.981 10.473 -0.3097 0.0843 0.6711 53957TIP3 H132770 5.665 12.075 10.475 -1.1740 0.2327 0.3699 53957TIP3 H232771 5.729 11.944 10.513 0.6909 0.8544 -0.4965 53958TIP3 OH232772 1.893 11.097 15.276 0.0737 0.2925 0.3939 53958TIP3 H132773 1.951 11.095 15.352 -0.3498 -0.4428 0.7078 53958TIP3 H232774 1.952 11.109 15.202 0.5320 0.5640 0.7911 53959TIP3 OH232775 2.351 8.598 14.261 0.6298 -0.3104 0.0339 53959TIP3 H132776 2.356 8.504 14.246 0.6560 -0.3130 0.0574 53959TIP3 H232777 2.275 8.609 14.318 1.0089 -0.3852 0.5686 53960TIP3 OH232778 5.560 5.130 1.513 -0.5485 0.4682 0.3885 53960TIP3 H132779 5.641 5.152 1.560 1.8902 0.3670 -3.3167 53960TIP3 H232780 5.536 5.043 1.547 0.7603 0.5762 1.7267 53961TIP3 OH232781 6.978 11.397 13.845 -0.5374 0.6345 -0.3031 53961TIP3 H132782 6.912 11.355 13.900 0.0433 -0.4965 -0.4420 53961TIP3 H232783 6.931 11.467 13.800 -1.6318 -0.1110 -0.3639 53962TIP3 OH232784 7.723 8.289 0.183 0.2279 -0.0797 0.1907 53962TIP3 H132785 7.749 8.283 0.275 1.0954 -0.3077 -0.0541 53962TIP3 H232786 7.628 8.278 0.183 0.2012 0.0836 1.0715 53963TIP3 OH232787 8.233 9.119 14.741 -0.1853 -0.1598 0.2809 53963TIP3 H132788 8.294 9.151 14.808 1.5099 -0.8499 -0.8570 53963TIP3 H232789 8.251 9.025 14.736 1.7989 0.2312 -2.9963 53964TIP3 OH232790 2.069 10.867 15.359 0.2883 -0.3081 0.6153 53964TIP3 H132791 1.988 10.910 15.386 -0.2340 -1.3024 0.6589 53964TIP3 H232792 2.071 10.879 15.264 0.6315 0.6202 0.7262 53965TIP3 OH232793 9.971 10.062 12.591 0.4243 0.2504 0.0689 53965TIP3 H132794 9.942 10.022 12.509 -2.3743 -0.0305 1.1017 53965TIP3 H232795 9.918 10.141 12.600 1.3028 0.7435 1.1990 53966TIP3 OH232796 2.282 4.047 12.948 0.1389 0.1802 -0.6249 53966TIP3 H132797 2.255 4.052 13.039 1.4937 0.6693 -0.2342 53966TIP3 H232798 2.310 3.957 12.935 -1.2689 -0.2396 -0.9384 53967TIP3 OH232799 10.698 4.712 12.404 -0.0962 0.0833 -0.2593 53967TIP3 H132800 10.683 4.781 12.469 0.4642 0.6046 -0.6798 53967TIP3 H232801 10.736 4.640 12.454 -0.5105 0.1400 0.1484 53968TIP3 OH232802 0.258 1.444 12.232 -0.5298 -0.2179 0.3321 53968TIP3 H132803 0.337 1.483 12.270 0.8321 -1.2281 -1.3249 53968TIP3 H232804 0.218 1.515 12.181 0.3370 -0.1741 -0.3108 53969TIP3 OH232805 0.446 5.075 5.164 0.2212 -0.8260 0.2765 53969TIP3 H132806 0.373 5.026 5.127 0.7323 -1.0277 -0.4920 53969TIP3 H232807 0.409 5.159 5.188 0.0943 -0.1883 -1.8918 53970TIP3 OH232808 8.872 5.653 14.002 0.6685 -0.0053 0.4502 53970TIP3 H132809 8.907 5.736 13.971 0.1048 -0.3479 -1.2485 53970TIP3 H232810 8.892 5.651 14.095 2.3301 1.1935 0.1621 53971TIP3 OH232811 9.222 9.913 12.642 -0.1239 -0.3688 -0.7229 53971TIP3 H132812 9.202 9.826 12.609 -1.2312 -0.1910 -0.5563 53971TIP3 H232813 9.143 9.965 12.623 -0.1764 0.1458 0.7444 53972TIP3 OH232814 2.663 6.663 11.309 -0.2983 -0.6502 -0.2981 53972TIP3 H132815 2.573 6.654 11.277 0.0432 -0.8390 -1.2321 53972TIP3 H232816 2.698 6.574 11.308 0.5341 -0.3472 -1.8995 53973TIP3 OH232817 10.367 11.650 0.786 -1.0601 0.0974 0.3379 53973TIP3 H132818 10.336 11.611 0.868 0.7045 0.1475 1.0663 53973TIP3 H232819 10.384 11.742 0.808 2.6464 -0.6117 0.9091 53974TIP3 OH232820 3.300 10.783 4.401 -0.0419 -0.1156 0.6338 53974TIP3 H132821 3.371 10.724 4.375 -1.5233 -1.5636 -0.2863 53974TIP3 H232822 3.333 10.870 4.379 1.2554 -0.7892 -0.2314 53975TIP3 OH232823 4.638 3.037 12.739 0.7399 -0.2620 -0.1988 53975TIP3 H132824 4.557 3.030 12.791 -0.8340 -0.4870 -2.5482 53975TIP3 H232825 4.684 2.955 12.757 -1.2630 -1.7525 -1.4108 53976TIP3 OH232826 6.907 8.913 5.924 -0.2955 0.1151 -0.6278 53976TIP3 H132827 6.847 8.972 5.970 1.5800 0.4612 1.6033 53976TIP3 H232828 6.975 8.971 5.889 -0.2774 -0.4285 -1.5109 53977TIP3 OH232829 11.807 1.710 3.355 -0.4370 0.0004 0.6685 53977TIP3 H132830 11.835 1.620 3.339 -1.2650 0.0591 -1.3408 53977TIP3 H232831 11.756 1.704 3.436 -0.2521 -1.2871 0.7209 53978TIP3 OH232832 5.834 10.940 0.390 -0.3765 0.2885 -0.1909 53978TIP3 H132833 5.858 11.019 0.342 1.4328 0.6029 1.1151 53978TIP3 H232834 5.817 10.874 0.322 -1.2951 1.6002 -1.2790 53979TIP3 OH232835 1.668 4.750 14.899 0.3404 -0.0940 -0.2467 53979TIP3 H132836 1.599 4.685 14.903 0.2324 0.0656 1.2884 53979TIP3 H232837 1.744 4.704 14.863 0.1235 -0.9310 0.3628 53980TIP3 OH232838 2.499 0.721 1.608 -0.1545 -0.0767 0.1810 53980TIP3 H132839 2.441 0.646 1.619 -0.6774 0.3856 0.5984 53980TIP3 H232840 2.587 0.683 1.613 -0.3492 -1.0530 -2.2282 53981TIP3 OH232841 8.097 2.864 3.240 -0.3604 -0.0591 -0.4501 53981TIP3 H132842 8.156 2.891 3.170 -0.7976 -0.3853 -0.9550 53981TIP3 H232843 8.149 2.870 3.320 0.2315 0.0430 -0.8403 53982TIP3 OH232844 9.522 1.281 4.505 -0.0691 -0.2184 -0.1394 53982TIP3 H132845 9.590 1.306 4.567 1.2170 -0.0259 -1.5723 53982TIP3 H232846 9.504 1.189 4.524 0.7890 -0.3431 0.0856 53983TIP3 OH232847 0.736 8.081 2.669 -0.5507 0.1562 -0.5399 53983TIP3 H132848 0.827 8.104 2.691 -1.5505 1.3156 3.0285 53983TIP3 H232849 0.706 8.151 2.612 -0.4000 2.2127 1.7705 53984TIP3 OH232850 11.245 9.313 1.647 -0.1319 0.5916 0.3186 53984TIP3 H132851 11.159 9.275 1.665 -0.2833 0.5193 -0.5114 53984TIP3 H232852 11.304 9.237 1.642 0.0228 0.6565 1.0958 53985TIP3 OH232853 0.980 6.712 0.769 -0.3276 -0.3799 -0.4354 53985TIP3 H132854 0.955 6.625 0.737 1.6949 -0.7160 -1.2801 53985TIP3 H232855 1.001 6.699 0.861 -1.9307 -0.3524 -0.0517 53986TIP3 OH232856 4.610 0.228 14.660 0.3554 0.1130 0.2771 53986TIP3 H132857 4.545 0.174 14.615 0.1894 0.5428 -0.0021 53986TIP3 H232858 4.626 0.301 14.601 2.4419 -0.8927 -0.5048 53987TIP3 OH232859 8.805 4.872 3.573 0.6250 -0.4387 0.0224 53987TIP3 H132860 8.743 4.895 3.643 0.7001 0.6278 -0.2380 53987TIP3 H232861 8.806 4.950 3.516 1.8465 -0.6260 -0.2359 53988TIP3 OH232862 10.615 8.046 4.807 -0.6917 -0.0147 -0.3716 53988TIP3 H132863 10.561 8.041 4.886 -1.7084 -0.7002 -1.0774 53988TIP3 H232864 10.592 8.130 4.768 -2.1043 -0.7534 -1.2219 53989TIP3 OH232865 0.196 4.082 11.667 0.3143 -0.4359 -0.4024 53989TIP3 H132866 0.139 4.056 11.595 0.6515 -2.5592 0.0551 53989TIP3 H232867 0.205 4.177 11.657 -0.5139 -0.5349 -2.5023 53990TIP3 OH232868 0.655 0.325 4.759 -0.8492 -0.4549 0.7054 53990TIP3 H132869 0.682 0.235 4.742 1.2389 0.3740 -0.7794 53990TIP3 H232870 0.698 0.348 4.841 1.3123 0.1292 -0.5109 53991TIP3 OH232871 2.735 10.031 13.378 -0.0805 0.3995 0.5309 53991TIP3 H132872 2.735 10.101 13.314 2.1331 -0.6838 -0.7689 53991TIP3 H232873 2.701 9.955 13.331 -0.5854 0.1036 1.3400 53992TIP3 OH232874 1.312 8.808 12.760 0.6208 -0.0407 0.8867 53992TIP3 H132875 1.391 8.815 12.813 0.8428 2.2488 0.3310 53992TIP3 H232876 1.344 8.790 12.672 0.4976 0.3114 0.7690 53993TIP3 OH232877 0.572 4.181 5.367 0.3355 -0.0099 0.1227 53993TIP3 H132878 0.484 4.165 5.403 0.1336 0.4162 -0.1742 53993TIP3 H232879 0.615 4.235 5.433 0.2008 0.1979 0.0424 53994TIP3 OH232880 2.084 8.612 14.296 0.8908 0.4234 -0.2299 53994TIP3 H132881 2.093 8.707 14.292 1.7427 0.3057 -2.2341 53994TIP3 H232882 2.024 8.591 14.225 -1.4381 -0.3651 1.8631 53995TIP3 OH232883 8.069 1.469 3.181 -0.0165 0.0582 -0.4712 53995TIP3 H132884 8.069 1.522 3.102 0.1034 2.0843 0.8129 53995TIP3 H232885 7.998 1.505 3.235 0.9366 -0.1623 1.0080 53996TIP3 OH232886 4.879 4.218 2.852 -0.1974 -0.0134 -0.4331 53996TIP3 H132887 4.884 4.123 2.868 -0.3486 0.0179 -0.1881 53996TIP3 H232888 4.893 4.257 2.939 -1.0990 0.1647 -0.3651 53997TIP3 OH232889 4.786 2.456 15.091 -0.2373 -0.0757 0.0902 53997TIP3 H132890 4.848 2.437 15.021 -2.4222 -0.5533 -1.8660 53997TIP3 H232891 4.828 2.423 15.170 1.7652 -0.8007 -1.1916 53998TIP3 OH232892 5.795 10.990 10.270 0.3819 0.2358 0.0876 53998TIP3 H132893 5.852 11.029 10.337 -0.0554 -0.2538 0.7572 53998TIP3 H232894 5.711 10.979 10.314 -0.4349 1.5355 -1.0737 53999TIP3 OH232895 9.268 3.754 2.963 -0.7039 0.7279 -0.0701 53999TIP3 H132896 9.285 3.847 2.946 0.6004 0.3360 -1.1656 53999TIP3 H232897 9.258 3.748 3.058 -1.9426 2.1349 -0.0734 54000TIP3 OH232898 1.363 3.918 1.071 -0.3325 0.5383 1.0317 54000TIP3 H132899 1.273 3.934 1.042 -1.1986 -2.1182 1.9379 54000TIP3 H232900 1.387 3.836 1.026 1.7207 1.2906 0.6790 54001TIP3 OH232901 6.222 12.016 11.664 0.0070 -0.0392 0.1294 54001TIP3 H132902 6.231 12.102 11.625 0.9102 0.0196 0.4416 54001TIP3 H232903 6.312 11.988 11.682 -0.2350 -1.3259 -0.5691 54002TIP3 OH232904 6.746 10.591 15.057 -0.4895 0.0921 -0.2198 54002TIP3 H132905 6.672 10.651 15.063 -0.9110 -0.5175 1.1084 54002TIP3 H232906 6.706 10.504 15.053 0.1422 -0.2447 0.5132 54003TIP3 OH232907 3.343 9.217 13.188 -0.2582 0.6840 0.0255 54003TIP3 H132908 3.432 9.242 13.212 0.7908 -2.7041 0.2843 54003TIP3 H232909 3.347 9.202 13.093 -0.7842 1.2497 -0.0926 54004TIP3 OH232910 0.089 11.312 2.684 0.2410 -0.0128 -0.5637 54004TIP3 H132911 0.038 11.243 2.641 1.2757 -1.0322 -0.2216 54004TIP3 H232912 0.074 11.390 2.632 -1.3239 -0.3872 -0.7072 54005TIP3 OH232913 8.345 7.638 7.901 -0.5879 0.3994 0.0118 54005TIP3 H132914 8.342 7.564 7.840 1.5109 0.3715 -0.1156 54005TIP3 H232915 8.269 7.625 7.958 -1.0503 -1.0654 -0.8895 54006TIP3 OH232916 8.630 6.956 13.591 -0.3950 0.0506 -0.0115 54006TIP3 H132917 8.715 6.980 13.630 0.0091 1.4352 -1.6218 54006TIP3 H232918 8.592 7.040 13.564 -2.5512 -0.4875 1.1239 54007TIP3 OH232919 10.753 2.079 14.907 0.5487 -0.1820 0.6350 54007TIP3 H132920 10.824 2.137 14.937 0.4001 0.4803 -0.2328 54007TIP3 H232921 10.741 2.017 14.978 -0.5104 1.9555 2.4488 54008TIP3 OH232922 2.376 6.253 12.076 0.5169 -0.3067 0.0610 54008TIP3 H132923 2.290 6.257 12.036 0.9214 0.2789 -0.7676 54008TIP3 H232924 2.438 6.256 12.003 1.2711 0.5619 0.7018 54009TIP3 OH232925 5.796 4.420 3.250 0.5895 -0.4308 -0.8026 54009TIP3 H132926 5.845 4.380 3.177 0.8556 -0.3153 -0.6879 54009TIP3 H232927 5.709 4.380 3.244 1.2686 -2.1803 0.2094 54010TIP3 OH232928 4.090 0.074 12.083 0.4693 0.3840 -0.3163 54010TIP3 H132929 4.016 0.015 12.099 0.8593 0.1311 0.6298 54010TIP3 H232930 4.055 0.141 12.025 0.2787 -1.3385 -2.3093 54011TIP3 OH232931 7.385 2.008 2.275 -0.1251 -0.6367 0.5962 54011TIP3 H132932 7.307 2.062 2.284 -1.1293 -1.8228 -0.5856 54011TIP3 H232933 7.449 2.066 2.233 -0.1964 0.4518 1.8895 54012TIP3 OH232934 7.664 3.013 11.928 0.0244 -0.3725 -1.3339 54012TIP3 H132935 7.660 2.954 12.004 0.3290 1.4286 0.1549 54012TIP3 H232936 7.576 3.050 11.922 0.3594 0.4843 -1.0190 54013TIP3 OH232937 8.455 3.970 4.401 -0.0891 0.7820 0.8145 54013TIP3 H132938 8.451 3.944 4.309 0.6941 0.2755 0.9170 54013TIP3 H232939 8.528 4.032 4.405 0.6846 -0.1490 1.3162 54014TIP3 OH232940 6.710 5.880 10.191 0.2039 0.1993 0.0910 54014TIP3 H132941 6.680 5.969 10.172 0.9179 0.7456 1.3473 54014TIP3 H232942 6.630 5.828 10.198 -0.2988 1.0332 0.6628 54015TIP3 OH232943 9.522 4.508 3.371 0.4376 -0.0998 0.1009 54015TIP3 H132944 9.487 4.494 3.283 0.3899 -0.9302 0.2474 54015TIP3 H232945 9.568 4.427 3.392 2.2902 0.8964 0.0015 54016TIP3 OH232946 1.788 0.787 6.075 -0.2058 0.0478 0.3122 54016TIP3 H132947 1.695 0.806 6.069 -0.2874 -0.3478 0.3013 54016TIP3 H232948 1.809 0.742 5.993 0.2152 1.0305 -0.1335 54017TIP3 OH232949 9.051 4.032 11.688 0.2702 -0.8289 -0.6357 54017TIP3 H132950 8.986 4.069 11.629 0.0089 -0.5197 -0.1623 54017TIP3 H232951 9.033 3.938 11.688 -1.9435 -0.5045 1.5359 54018TIP3 OH232952 9.638 1.623 10.287 0.0287 -0.5355 0.8113 54018TIP3 H132953 9.657 1.612 10.194 0.2986 0.5388 0.7343 54018TIP3 H232954 9.664 1.713 10.308 0.3865 -0.8964 2.0333 54019TIP3 OH232955 3.577 10.148 12.612 -0.7633 -0.5273 -0.0708 54019TIP3 H132956 3.613 10.210 12.675 1.2719 -0.5388 -1.1234 54019TIP3 H232957 3.500 10.192 12.576 0.4499 1.3210 -0.5840 54020TIP3 OH232958 0.248 4.028 14.419 0.1184 0.1962 -0.3489 54020TIP3 H132959 0.335 4.047 14.385 0.2537 -1.2330 -0.8679 54020TIP3 H232960 0.230 4.098 14.480 1.5344 0.6480 -0.4274 54021TIP3 OH232961 10.672 6.944 10.585 0.3438 -0.0108 -0.2093 54021TIP3 H132962 10.631 6.879 10.643 -0.4111 -1.2369 -2.0397 54021TIP3 H232963 10.700 6.894 10.509 1.7308 1.4910 -0.7357 54022TIP3 OH232964 7.442 11.762 10.583 -0.6956 0.2770 0.3059 54022TIP3 H132965 7.436 11.833 10.518 1.1074 0.8345 0.6794 54022TIP3 H232966 7.515 11.708 10.552 -1.1971 -0.6736 0.7506 54023TIP3 OH232967 1.480 9.284 11.879 -0.0249 -0.6545 0.4669 54023TIP3 H132968 1.557 9.316 11.926 0.4773 0.0459 -0.7635 54023TIP3 H232969 1.481 9.333 11.797 -1.1513 -1.4614 -0.0513 54024TIP3 OH232970 1.497 7.126 4.805 0.1687 0.3617 0.5427 54024TIP3 H132971 1.506 7.051 4.864 -0.5126 0.5129 0.8568 54024TIP3 H232972 1.450 7.091 4.729 0.4487 0.3201 0.3878 54025TIP3 OH232973 4.680 4.003 3.031 -0.5582 -0.4079 -0.1143 54025TIP3 H132974 4.741 4.000 2.958 -0.4913 -0.0936 -0.0769 54025TIP3 H232975 4.736 4.002 3.109 -0.5671 0.3996 -0.0853 54026TIP3 OH232976 0.147 9.797 2.038 0.5726 -0.7502 0.4057 54026TIP3 H132977 0.211 9.726 2.025 1.6286 0.0641 1.0210 54026TIP3 H232978 0.179 9.868 1.983 1.3073 0.3461 2.1702 54027TIP3 OH232979 10.127 6.151 10.254 -0.1704 0.0574 -0.4606 54027TIP3 H132980 10.059 6.111 10.199 -0.1538 -2.7699 1.3923 54027TIP3 H232981 10.195 6.084 10.262 1.7304 1.9089 -0.2484 54028TIP3 OH232982 1.100 10.090 11.595 0.0048 -0.4329 0.0517 54028TIP3 H132983 1.041 10.163 11.613 0.9171 0.6026 -1.0580 54028TIP3 H232984 1.143 10.073 11.679 1.0813 1.4882 -0.0740 54029TIP3 OH232985 9.231 1.633 15.251 0.1969 -0.1476 0.3793 54029TIP3 H132986 9.246 1.558 15.310 0.1922 -1.1629 -0.8643 54029TIP3 H232987 9.287 1.615 15.176 1.3322 1.8761 0.6781 54030TIP3 OH232988 7.783 2.670 2.852 0.2085 0.4884 0.7093 54030TIP3 H132989 7.835 2.633 2.924 -0.3131 -0.3032 0.6929 54030TIP3 H232990 7.816 2.759 2.843 1.2882 0.1380 0.9608 54031TIP3 OH232991 4.491 10.870 12.399 -0.1982 0.3937 0.0877 54031TIP3 H132992 4.575 10.832 12.374 -1.2734 -1.7561 -0.5325 54031TIP3 H232993 4.513 10.948 12.450 2.1370 0.4751 -0.9286 54032TIP3 OH232994 2.002 10.021 12.930 0.1621 -0.5896 0.1756 54032TIP3 H132995 1.921 10.072 12.934 0.2579 -0.2884 -1.1388 54032TIP3 H232996 2.017 9.992 13.020 -0.6018 0.5981 0.7114 54033TIP3 OH232997 4.023 9.475 10.055 -0.6578 0.3050 0.3233 54033TIP3 H132998 4.074 9.484 9.974 -2.0780 -1.1173 -0.7885 54033TIP3 H232999 3.990 9.386 10.052 -0.7290 0.2210 2.5270 54034TIP3 OH233000 5.562 5.120 2.176 -0.3460 -0.5321 0.1593 54034TIP3 H133001 5.649 5.102 2.211 0.4730 1.2874 -0.8016 54034TIP3 H233002 5.501 5.079 2.238 1.1450 -0.8491 1.4531 54035TIP3 OH233003 0.672 9.045 0.808 0.3260 -0.1132 -0.0162 54035TIP3 H133004 0.763 9.041 0.778 0.6623 -0.1133 0.9434 54035TIP3 H233005 0.636 8.959 0.786 -0.2009 0.6841 -2.5807 54036TIP3 OH233006 6.584 3.453 12.650 0.0255 -0.5777 0.0338 54036TIP3 H133007 6.514 3.505 12.689 -0.9814 -0.9149 -1.2459 54036TIP3 H233008 6.558 3.442 12.559 0.1120 -3.4053 0.2437 54037TIP3 OH233009 2.961 1.491 1.763 0.2122 0.0717 -0.2081 54037TIP3 H133010 2.886 1.550 1.753 -0.5357 -1.1096 -2.1591 54037TIP3 H233011 3.027 1.544 1.808 -1.1686 1.6990 0.0168 54038TIP3 OH233012 4.762 1.650 3.425 -0.0004 0.1911 -0.0165 54038TIP3 H133013 4.678 1.694 3.442 0.2432 0.0754 1.6307 54038TIP3 H233014 4.784 1.608 3.508 0.5556 -1.7576 -1.0993 54039TIP3 OH233015 9.334 6.372 11.960 0.5222 0.3051 0.3994 54039TIP3 H133016 9.368 6.309 12.023 3.0682 -0.6602 -1.7756 54039TIP3 H233017 9.250 6.336 11.933 1.9980 -2.4353 -0.9704 54040TIP3 OH233018 4.384 6.138 3.822 -0.1609 -0.0565 -0.3372 54040TIP3 H133019 4.419 6.077 3.756 2.1014 -0.2557 0.9404 54040TIP3 H233020 4.295 6.106 3.839 0.4721 -2.1958 -0.7090 54041TIP3 OH233021 3.136 8.920 2.513 -0.5437 0.0685 0.9160 54041TIP3 H133022 3.097 8.920 2.426 0.3080 -0.2762 0.5283 54041TIP3 H233023 3.227 8.895 2.499 0.4649 3.0448 1.5478 54042TIP3 OH233024 9.558 0.931 0.596 -0.2343 0.2422 -0.3655 54042TIP3 H133025 9.605 0.894 0.671 -0.2708 1.2393 0.1668 54042TIP3 H233026 9.467 0.938 0.626 -0.1544 1.1261 -0.3062 54043TIP3 OH233027 10.958 10.895 14.210 0.1444 0.0196 0.3874 54043TIP3 H133028 10.926 10.806 14.195 1.6045 -0.7450 1.5569 54043TIP3 H233029 11.035 10.884 14.266 0.5428 2.0040 0.3089 54044TIP3 OH233030 9.056 8.289 5.015 0.1069 0.1512 0.2608 54044TIP3 H133031 9.069 8.285 4.921 -1.8737 1.3976 -0.1227 54044TIP3 H233032 8.967 8.256 5.029 0.2834 0.1864 1.6739 54045TIP3 OH233033 3.712 2.151 4.640 -0.0696 -0.4247 -0.4776 54045TIP3 H133034 3.619 2.130 4.654 -0.3010 1.3625 1.1998 54045TIP3 H233035 3.714 2.197 4.556 -0.8876 0.3293 -0.1041 54046TIP3 OH233036 7.727 4.387 12.113 -0.8248 0.2523 -0.2038 54046TIP3 H133037 7.635 4.408 12.099 -1.0980 -0.9947 -0.3713 54046TIP3 H233038 7.761 4.370 12.025 -0.2776 1.2235 -0.2046 54047TIP3 OH233039 3.569 0.907 4.771 0.1387 0.1962 0.0194 54047TIP3 H133040 3.637 0.849 4.737 -0.9493 -0.3727 -1.2746 54047TIP3 H233041 3.544 0.961 4.696 -1.5044 -0.2758 0.2021 54048TIP3 OH233042 4.626 3.201 14.136 -0.6569 0.6942 -0.0484 54048TIP3 H133043 4.589 3.259 14.202 -2.8991 -1.1053 0.4064 54048TIP3 H233044 4.556 3.190 14.072 -0.6247 -1.9422 0.2332 54049TIP3 OH233045 11.694 1.304 14.698 0.3514 -0.1239 0.2866 54049TIP3 H133046 11.656 1.280 14.614 3.3623 0.7949 -1.4537 54049TIP3 H233047 11.695 1.399 14.698 -1.0806 -0.0313 2.1747 54050TIP3 OH233048 1.054 4.715 9.984 -0.0751 -0.1110 0.2308 54050TIP3 H133049 1.147 4.722 9.962 -0.1054 -1.0878 -0.2575 54050TIP3 H233050 1.020 4.649 9.924 -0.6002 -1.4161 1.8815 54051TIP3 OH233051 4.326 9.968 15.053 0.0294 -0.0700 0.1815 54051TIP3 H133052 4.300 10.021 14.978 -3.5132 2.2930 2.7556 54051TIP3 H233053 4.286 9.882 15.037 -0.3912 0.2931 -0.7722 54052TIP3 OH233054 6.394 11.230 14.466 -0.2097 -0.2344 0.2576 54052TIP3 H133055 6.422 11.240 14.557 1.2534 0.2818 -0.2129 54052TIP3 H233056 6.321 11.290 14.457 2.7038 3.6843 -0.1048 54053TIP3 OH233057 7.980 4.327 2.035 -0.4127 0.7899 -0.7709 54053TIP3 H133058 7.912 4.381 2.077 1.0480 1.8151 0.3589 54053TIP3 H233059 8.007 4.378 1.959 -0.5372 0.6287 -0.9240 54054TIP3 OH233060 10.691 10.658 5.779 0.3555 0.3319 0.8683 54054TIP3 H133061 10.731 10.574 5.755 -1.3746 -0.3552 0.1400 54054TIP3 H233062 10.723 10.676 5.867 0.3561 -1.3874 1.2550 54055TIP3 OH233063 3.953 2.052 0.876 -0.2112 0.4255 0.3202 54055TIP3 H133064 4.014 2.122 0.849 -1.4254 1.3877 -0.0411 54055TIP3 H233065 4.004 1.972 0.868 1.2460 1.2682 0.7743 54056TIP3 OH233066 6.173 11.361 14.429 -0.1842 -0.2484 -0.2019 54056TIP3 H133067 6.126 11.306 14.367 0.2229 -0.2672 -0.4967 54056TIP3 H233068 6.133 11.447 14.420 -0.7795 -0.4741 0.2166 54057TIP3 OH233069 11.813 6.383 1.548 -0.0498 0.7734 -0.4424 54057TIP3 H133070 11.743 6.321 1.524 1.1953 -0.1418 -1.8996 54057TIP3 H233071 11.837 6.357 1.637 -1.1178 0.6830 -0.1620 54058TIP3 OH233072 11.288 9.573 13.533 -0.5628 -0.1516 -0.1746 54058TIP3 H133073 11.317 9.589 13.443 1.2326 -1.2040 0.1824 54058TIP3 H233074 11.264 9.660 13.565 -0.9835 0.2800 -1.5713 54059TIP3 OH233075 7.675 3.363 10.872 0.6931 -0.1527 -0.3135 54059TIP3 H133076 7.692 3.458 10.874 -1.6776 0.3418 -0.4069 54059TIP3 H233077 7.667 3.342 10.779 -0.7504 0.0210 -0.2644 54060TIP3 OH233078 6.525 6.743 14.000 -0.1059 -1.1050 0.2181 54060TIP3 H133079 6.522 6.837 13.979 0.1529 -1.3680 -1.0799 54060TIP3 H233080 6.554 6.702 13.919 0.2407 -2.2717 0.9157 54061TIP3 OH233081 6.193 5.091 13.176 0.1179 0.2284 -0.4641 54061TIP3 H133082 6.189 4.996 13.191 1.4168 0.3165 0.5608 54061TIP3 H233083 6.207 5.129 13.262 1.7183 1.2042 -1.1163 54062TIP3 OH233084 3.114 0.502 11.452 -0.5265 -0.3482 -0.0884 54062TIP3 H133085 3.129 0.517 11.545 1.2982 2.0709 -0.6648 54062TIP3 H233086 3.193 0.535 11.409 -1.8717 -0.1090 -2.6018 54063TIP3 OH233087 5.501 10.359 0.167 0.2389 -0.4379 -0.2821 54063TIP3 H133088 5.497 10.311 0.250 0.5832 1.0048 0.6084 54063TIP3 H233089 5.585 10.404 0.170 -0.9913 2.0379 0.0169 54064TIP3 OH233090 3.731 7.761 11.264 0.2368 0.2196 0.3635 54064TIP3 H133091 3.770 7.847 11.279 -0.7502 1.1300 -1.8182 54064TIP3 H233092 3.648 7.780 11.220 -0.6472 -1.8172 1.0244 54065TIP3 OH233093 5.492 11.990 14.679 -0.1639 0.0784 -0.0983 54065TIP3 H133094 5.496 12.013 14.586 1.6597 0.3447 0.0192 54065TIP3 H233095 5.569 11.935 14.693 -0.4514 -0.0025 1.2512 54066TIP3 OH233096 2.187 9.134 11.280 1.0305 0.0126 0.7869 54066TIP3 H133097 2.144 9.220 11.276 0.6744 -0.1927 -0.9013 54066TIP3 H233098 2.243 9.132 11.202 0.9815 -1.3114 0.7634 54067TIP3 OH233099 6.731 10.891 13.378 -0.5538 -0.0176 -0.4974 54067TIP3 H133100 6.661 10.949 13.351 -1.8576 -1.4913 -0.4497 54067TIP3 H233101 6.687 10.807 13.396 1.0359 -0.6415 0.7414 54068TIP3 OH233102 0.687 3.880 3.163 0.1192 0.7123 0.2960 54068TIP3 H133103 0.608 3.932 3.173 0.0322 0.7144 -0.3373 54068TIP3 H233104 0.672 3.829 3.083 0.4788 0.2100 0.5414 54069TIP3 OH233105 11.896 0.495 12.902 -0.0350 -0.2443 -0.0378 54069TIP3 H133106 11.969 0.540 12.860 -2.1522 0.2424 -3.5812 54069TIP3 H233107 11.900 0.523 12.993 2.2474 2.3383 -0.7969 54070TIP3 OH233108 7.614 11.162 0.419 -0.3200 -0.0202 -0.6868 54070TIP3 H133109 7.699 11.119 0.426 -0.3510 0.1537 1.5613 54070TIP3 H233110 7.591 11.184 0.509 -3.9846 -2.4669 -0.8196 54071TIP3 OH233111 2.529 9.812 10.816 0.2979 0.1049 -0.4349 54071TIP3 H133112 2.450 9.764 10.841 1.0804 -1.2801 -0.5615 54071TIP3 H233113 2.499 9.901 10.801 -0.9891 -0.0391 1.0149 54072TIP3 OH233114 2.345 8.467 2.232 0.2702 0.5402 0.0744 54072TIP3 H133115 2.315 8.450 2.143 0.4963 0.6282 -0.0196 54072TIP3 H233116 2.354 8.380 2.271 1.9202 0.3809 -0.5682 54073TIP3 OH233117 1.628 1.690 13.710 0.3140 -0.4970 0.6869 54073TIP3 H133118 1.566 1.627 13.747 1.0535 -1.1650 0.8163 54073TIP3 H233119 1.704 1.638 13.687 0.9919 0.3685 0.9026 54074TIP3 OH233120 11.632 8.082 15.003 -0.1181 -0.3450 -0.4045 54074TIP3 H133121 11.565 8.066 15.069 -0.4652 0.2837 -0.6005 54074TIP3 H233122 11.590 8.139 14.939 0.8896 0.8768 -0.0217 54075TIP3 OH233123 5.819 10.887 0.657 0.2277 0.0065 0.4705 54075TIP3 H133124 5.834 10.879 0.563 0.6431 -0.1457 0.5507 54075TIP3 H233125 5.750 10.953 0.664 1.2827 1.2021 0.1218 54076TIP3 OH233126 2.134 4.069 11.358 0.4930 -0.1720 -0.1005 54076TIP3 H133127 2.162 3.994 11.305 0.4250 0.1735 -0.6352 54076TIP3 H233128 2.201 4.135 11.343 -0.6355 0.7167 -1.4997 54077TIP3 OH233129 6.361 10.903 0.506 0.6286 -0.5153 0.6943 54077TIP3 H133130 6.268 10.923 0.501 0.8160 0.4084 0.6527 54077TIP3 H233131 6.400 10.953 0.435 1.3628 0.4730 1.7454 54078TIP3 OH233132 1.016 4.705 6.599 0.4855 -0.0938 0.3684 54078TIP3 H133133 1.107 4.699 6.567 0.7720 -0.1833 1.1866 54078TIP3 H233134 0.974 4.627 6.565 0.7663 -0.1592 0.1575 54079TIP3 OH233135 10.113 1.766 2.204 -0.4336 -0.2001 -0.2547 54079TIP3 H133136 10.161 1.712 2.141 -1.2673 -1.5729 0.2378 54079TIP3 H233137 10.125 1.721 2.288 1.8206 2.3293 0.9358 54080TIP3 OH233138 0.170 9.685 13.114 -0.4489 -0.3929 0.0135 54080TIP3 H133139 0.080 9.654 13.119 -0.8038 0.3236 -1.5627 54080TIP3 H233140 0.221 9.618 13.162 -1.9881 0.1692 2.6418 54081TIP3 OH233141 4.498 11.561 1.638 0.3113 0.1788 -1.0733 54081TIP3 H133142 4.479 11.631 1.576 0.8485 1.5307 0.2522 54081TIP3 H233143 4.582 11.584 1.676 1.2194 -1.9523 -1.6260 54082TIP3 OH233144 4.347 7.248 13.983 -0.1816 -0.0838 -0.0686 54082TIP3 H133145 4.275 7.184 13.979 -1.6771 1.3391 2.0532 54082TIP3 H233146 4.331 7.307 13.909 -1.3388 0.3304 0.4969 54083TIP3 OH233147 10.539 4.581 2.613 0.5118 -0.4536 -0.2253 54083TIP3 H133148 10.597 4.555 2.541 1.3926 -2.1547 1.0131 54083TIP3 H233149 10.538 4.505 2.672 -0.3896 0.7609 1.4288 54084TIP3 OH233150 8.733 11.530 5.759 0.3114 0.2077 -0.2304 54084TIP3 H133151 8.801 11.526 5.827 -1.1362 -1.3244 1.2124 54084TIP3 H233152 8.728 11.441 5.726 -0.5634 0.4547 -0.7752 54085TIP3 OH233153 2.328 9.303 1.432 0.1725 -0.0652 0.3757 54085TIP3 H133154 2.395 9.349 1.381 1.8179 -0.0607 2.4088 54085TIP3 H233155 2.268 9.371 1.460 1.2211 0.5151 1.3019 54086TIP3 OH233156 10.768 6.902 6.055 0.9408 -0.4510 -0.4501 54086TIP3 H133157 10.785 6.989 6.090 1.5052 -0.0437 -1.6684 54086TIP3 H233158 10.691 6.871 6.102 -0.6467 1.6240 -1.5074 54087TIP3 OH233159 6.878 5.082 9.538 0.2952 0.2495 0.0205 54087TIP3 H133160 6.845 5.024 9.607 0.4300 2.2274 1.8577 54087TIP3 H233161 6.972 5.063 9.533 0.4357 0.6285 0.9824 54088TIP3 OH233162 2.240 6.359 15.138 -0.4040 0.0591 -0.2019 54088TIP3 H133163 2.301 6.409 15.085 0.7140 -0.4549 0.5639 54088TIP3 H233164 2.233 6.275 15.093 -1.2148 0.3992 -0.7385 54089TIP3 OH233165 4.704 0.422 10.172 -0.1323 0.1042 -0.0014 54089TIP3 H133166 4.742 0.354 10.117 -0.0116 1.2685 -1.4441 54089TIP3 H233167 4.710 0.388 10.261 -1.0173 -2.2008 -0.7427 54090TIP3 OH233168 11.651 3.495 13.038 0.1553 -0.2335 0.0226 54090TIP3 H133169 11.563 3.533 13.045 0.8450 1.4355 0.0646 54090TIP3 H233170 11.637 3.400 13.044 -1.7201 -0.0569 -0.7962 54091TIP3 OH233171 4.969 2.533 9.740 -0.3111 -0.2997 -0.1760 54091TIP3 H133172 4.974 2.602 9.675 -1.1823 0.3346 0.4013 54091TIP3 H233173 4.922 2.573 9.814 -0.5328 -1.3982 0.3001 54092TIP3 OH233174 0.418 7.468 14.581 -0.0075 -0.1068 -0.5434 54092TIP3 H133175 0.473 7.390 14.585 -0.7558 -0.6565 -0.7748 54092TIP3 H233176 0.414 7.500 14.671 0.7658 -0.0033 -0.5405 54093TIP3 OH233177 5.291 4.094 11.250 0.0416 -0.0490 0.1828 54093TIP3 H133178 5.281 4.190 11.248 0.1092 -0.0534 -0.6001 54093TIP3 H233179 5.362 4.079 11.312 -0.0138 0.4033 0.3603 54094TIP3 OH233180 9.214 5.993 10.165 0.4994 0.7034 0.0982 54094TIP3 H133181 9.255 6.008 10.080 1.3419 0.7913 0.5076 54094TIP3 H233182 9.186 5.902 10.163 -1.6364 1.2941 -1.1491 54095TIP3 OH233183 9.539 6.195 10.381 0.3841 -0.7224 -0.2226 54095TIP3 H133184 9.502 6.159 10.461 0.3384 1.2971 0.7301 54095TIP3 H233185 9.463 6.210 10.324 -0.1441 1.6358 0.9925 54096TIP3 OH233186 6.828 4.772 15.243 0.4341 -0.0306 -0.1624 54096TIP3 H133187 6.780 4.699 15.280 0.5894 -0.9589 -1.6801 54096TIP3 H233188 6.762 4.824 15.198 0.5739 -0.2745 -0.6584 54097TIP3 OH233189 3.471 3.631 11.805 0.0251 0.1043 -0.2667 54097TIP3 H133190 3.536 3.598 11.868 0.0831 0.8982 0.0942 54097TIP3 H233191 3.495 3.722 11.791 -1.2258 0.5088 0.1398 54098TIP3 OH233192 6.178 1.987 14.686 -0.1848 -0.3601 0.0289 54098TIP3 H133193 6.185 2.080 14.664 -1.4078 -0.1424 0.4925 54098TIP3 H233194 6.268 1.962 14.710 0.1476 0.7199 -0.0182 54099TIP3 OH233195 2.599 11.726 4.795 -0.0239 0.6324 0.0628 54099TIP3 H133196 2.686 11.726 4.755 0.2879 2.3059 0.6775 54099TIP3 H233197 2.615 11.743 4.888 -0.8426 -1.8294 0.7354 54100TIP3 OH233198 9.385 5.365 1.900 -0.1758 0.3523 0.4061 54100TIP3 H133199 9.449 5.294 1.903 -0.3416 0.2347 1.9279 54100TIP3 H233200 9.378 5.387 1.807 -0.2007 -1.6920 -0.1296 54101TIP3 OH233201 11.193 6.058 10.398 0.2282 -0.1747 -0.6257 54101TIP3 H133202 11.280 6.018 10.404 -0.3295 -1.1800 2.2475 54101TIP3 H233203 11.210 6.152 10.404 1.1269 -0.3877 0.6070 54102TIP3 OH233204 6.883 11.905 11.292 -0.2346 0.0645 0.5461 54102TIP3 H133205 6.885 11.844 11.366 -0.9947 -0.0832 0.4623 54102TIP3 H233206 6.974 11.928 11.277 -0.0590 0.0204 1.4658 54103TIP3 OH233207 3.709 8.470 4.885 -0.2554 -0.8569 -0.1958 54103TIP3 H133208 3.796 8.508 4.877 0.2657 -2.1313 -0.9430 54103TIP3 H233209 3.651 8.532 4.842 0.2969 -0.0500 0.2155 54104TIP3 OH233210 6.219 1.477 2.309 -0.3433 -0.5717 -0.2583 54104TIP3 H133211 6.211 1.501 2.217 0.6875 2.1089 0.2484 54104TIP3 H233212 6.139 1.510 2.350 -0.1011 -0.3447 0.0409 54105TIP3 OH233213 2.439 0.291 2.519 0.1355 0.1549 -0.0738 54105TIP3 H133214 2.361 0.296 2.464 0.8057 -1.5355 -1.2834 54105TIP3 H233215 2.493 0.364 2.489 -0.8836 1.2608 0.6841 54106TIP3 OH233216 3.101 5.018 1.502 0.1282 -0.5770 0.1398 54106TIP3 H133217 3.086 4.935 1.456 2.8127 -2.1034 1.7122 54106TIP3 H233218 3.130 5.078 1.434 0.1776 -1.5792 -0.7475 54107TIP3 OH233219 5.192 8.793 5.006 0.7800 0.0301 0.6233 54107TIP3 H133220 5.245 8.732 5.058 0.9945 -0.6234 -0.3368 54107TIP3 H233221 5.106 8.750 4.998 1.2097 -0.6116 -0.8369 54108TIP3 OH233222 0.653 10.597 14.100 -0.5802 -0.0158 -0.2243 54108TIP3 H133223 0.584 10.661 14.117 -1.2602 -0.3074 -1.7109 54108TIP3 H233224 0.625 10.552 14.021 1.0643 -0.5160 -0.5700 54109TIP3 OH233225 4.042 6.411 4.287 0.2226 -0.0055 -0.1730 54109TIP3 H133226 3.993 6.357 4.349 0.7136 -0.6882 -0.3646 54109TIP3 H233227 4.002 6.497 4.293 0.8441 0.1924 1.7661 54110TIP3 OH233228 2.816 7.784 13.842 -0.5547 0.4083 0.4075 54110TIP3 H133229 2.902 7.791 13.800 -0.3429 -0.6961 0.6122 54110TIP3 H233230 2.818 7.849 13.912 -0.5984 1.6861 -0.7269 54111TIP3 OH233231 2.330 10.731 14.042 0.2793 0.8587 -0.5374 54111TIP3 H133232 2.303 10.789 14.113 2.0578 -0.3274 1.1786 54111TIP3 H233233 2.378 10.788 13.982 -1.5719 1.9484 -1.0847 54112TIP3 OH233234 3.673 3.766 14.459 -0.0633 0.4521 -0.1137 54112TIP3 H133235 3.589 3.747 14.417 -0.6466 1.3026 0.6240 54112TIP3 H233236 3.662 3.735 14.549 -0.6648 3.0846 0.8238 54113TIP3 OH233237 10.206 8.905 4.333 -0.2917 -0.3311 -0.4677 54113TIP3 H133238 10.294 8.899 4.296 -0.5125 -0.1410 -1.0346 54113TIP3 H233239 10.151 8.854 4.274 -0.9061 1.1802 -1.2577 54114TIP3 OH233240 5.718 3.736 14.666 0.1123 0.6395 0.4530 54114TIP3 H133241 5.711 3.707 14.757 -2.4652 1.2965 0.5273 54114TIP3 H233242 5.771 3.669 14.623 2.1892 0.7882 2.5987 54115TIP3 OH233243 1.647 6.919 6.217 -0.2574 -0.1460 0.0817 54115TIP3 H133244 1.655 7.014 6.228 1.1295 -0.1345 -0.7881 54115TIP3 H233245 1.735 6.885 6.237 -1.1640 -1.4654 2.1492 54116TIP3 OH233246 0.914 7.669 4.717 -0.0737 -0.0809 -0.2756 54116TIP3 H133247 0.998 7.625 4.724 0.4756 1.0874 1.1447 54116TIP3 H233248 0.916 7.713 4.632 -0.3973 -2.2234 -1.4467 54117TIP3 OH233249 9.978 7.553 0.383 0.1496 -0.1257 0.0665 54117TIP3 H133250 9.961 7.613 0.311 0.7211 -0.1616 -0.1045 54117TIP3 H233251 10.039 7.600 0.440 -0.9096 0.2212 0.9570 12.12362 12.12362 15.46089